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 1nft_1_A DATA FIRST_RESID 4 DATA SEQUENCE KSVIRWcTVS SPEEKKcNNL RDLTQQERIS LTcVQKATYL DcIKAIANNE DATA SEQUENCE ADAISLDGGQ VFEAGLAPYK LKPIAAEVYE HTEGSTTSYY AVAVVKKGTE DATA SEQUENCE FTVNDLQGKT ScHTGLGRSA GWNIPIGTLI HRGAIEWEGI ESGSVEQAVA DATA SEQUENCE KFFSAScVPG ATIEQKLcRQ cKGDPKTKcA RNAPYSGYSG AFHcLKDGKG DATA SEQUENCE DVAFVKHTTV NENAPDQKDE YELLcLDGSR QPVDNYKTcN WARVAAHAVV DATA SEQUENCE ARDDNKVEDI WSFLSKAQSD FGVDTKSDFH LFGPPGKKDP VLKDLLFKDS DATA SEQUENCE AIMLKRVPSL MDSQLYLGFE YYSAIQSMR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.606 176.600 0.010 0.000 0.988 4 K CA 0.000 56.291 56.287 0.006 0.000 0.838 4 K CB 0.000 32.500 32.500 0.000 0.000 1.064 5 S N 0.416 116.123 115.700 0.011 0.000 2.815 5 S HA 0.152 4.622 4.470 -0.000 0.000 0.254 5 S C 0.111 174.712 174.600 0.002 0.000 1.197 5 S CA -0.515 57.695 58.200 0.017 0.000 1.216 5 S CB -0.167 63.047 63.200 0.024 0.000 0.871 5 S HN 0.278 nan 8.310 nan 0.000 0.473 6 V N 2.608 122.515 119.914 -0.012 0.000 2.495 6 V HA 0.449 4.569 4.120 -0.000 0.000 0.298 6 V C -0.812 175.251 176.094 -0.051 0.000 1.031 6 V CA -0.961 61.316 62.300 -0.037 0.000 0.871 6 V CB 1.585 33.392 31.823 -0.027 0.000 0.988 6 V HN 0.421 nan 8.190 nan 0.000 0.432 7 I N 5.876 126.383 120.570 -0.106 0.000 2.354 7 I HA 0.505 4.675 4.170 -0.000 0.000 0.292 7 I C 0.267 176.351 176.117 -0.055 0.000 0.989 7 I CA -0.526 60.723 61.300 -0.085 0.000 1.188 7 I CB 1.619 39.528 38.000 -0.152 0.000 1.342 7 I HN 0.516 nan 8.210 nan 0.000 0.457 8 R N 5.656 126.145 120.500 -0.019 0.000 2.233 8 R HA 0.223 4.563 4.340 -0.000 0.000 0.334 8 R C -0.550 175.773 176.300 0.039 0.000 1.037 8 R CA -0.407 55.697 56.100 0.006 0.000 0.920 8 R CB 1.228 31.517 30.300 -0.019 0.000 1.137 8 R HN 0.563 nan 8.270 nan 0.000 0.492 9 W N 4.511 125.766 121.300 -0.075 0.000 2.287 9 W HA 0.167 4.827 4.660 -0.000 0.000 0.313 9 W C -0.371 176.131 176.519 -0.029 0.000 1.267 9 W CA -0.775 56.546 57.345 -0.041 0.000 1.201 9 W CB 1.311 30.754 29.460 -0.029 0.000 1.196 9 W HN 0.443 nan 8.180 nan 0.000 0.536 10 c N 6.438 124.946 118.600 -0.153 0.000 2.347 10 c HA 0.534 5.104 4.570 -0.000 0.000 0.353 10 c C 0.704 174.853 174.090 0.099 0.000 1.273 10 c CA 0.087 56.397 56.329 -0.033 0.000 1.861 10 c CB -0.384 42.052 42.510 -0.122 0.000 2.420 10 c HN 0.636 nan 8.230 nan 0.000 0.542 11 T N 2.235 116.864 114.554 0.124 0.000 2.932 11 T HA 0.599 4.949 4.350 -0.000 0.000 0.289 11 T C 0.133 174.882 174.700 0.083 0.000 1.039 11 T CA -0.311 61.872 62.100 0.139 0.000 1.024 11 T CB 1.543 70.494 68.868 0.138 0.000 1.090 11 T HN 1.093 nan 8.240 nan 0.000 0.496 12 V N -1.628 118.336 119.914 0.083 0.000 3.252 12 V HA 0.542 4.662 4.120 -0.000 0.000 0.320 12 V C 0.082 176.212 176.094 0.061 0.000 1.459 12 V CA 0.161 62.502 62.300 0.069 0.000 1.095 12 V CB -0.927 30.949 31.823 0.089 0.000 0.997 12 V HN 1.231 nan 8.190 nan 0.000 0.469 13 S N -1.820 113.914 115.700 0.058 0.000 2.588 13 S HA 0.542 5.012 4.470 -0.000 0.000 0.269 13 S C 0.322 174.948 174.600 0.043 0.000 1.157 13 S CA 0.284 58.512 58.200 0.048 0.000 0.824 13 S CB 1.484 64.713 63.200 0.049 0.000 1.126 13 S HN 0.034 nan 8.310 nan 0.000 0.464 14 S N 1.245 116.966 115.700 0.035 0.000 2.387 14 S HA 0.086 4.556 4.470 -0.000 0.000 0.226 14 S C -1.235 173.386 174.600 0.034 0.000 1.026 14 S CA 1.408 59.627 58.200 0.032 0.000 0.972 14 S CB -1.368 61.847 63.200 0.025 0.000 0.814 14 S HN 0.679 nan 8.310 nan 0.000 0.477 15 P HA -0.095 nan 4.420 nan 0.000 0.218 15 P C 1.301 178.630 177.300 0.047 0.000 1.148 15 P CA 0.973 64.096 63.100 0.038 0.000 0.822 15 P CB 0.073 31.794 31.700 0.035 0.000 0.784 16 E N -0.316 119.916 120.200 0.052 0.000 2.072 16 E HA -0.239 4.111 4.350 -0.000 0.000 0.191 16 E C 2.026 178.663 176.600 0.061 0.000 0.985 16 E CA 0.900 57.337 56.400 0.061 0.000 0.801 16 E CB -0.188 29.555 29.700 0.071 0.000 0.750 16 E HN 0.013 nan 8.360 nan 0.000 0.452 17 E N 1.329 121.562 120.200 0.057 0.000 2.085 17 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 17 E C 1.850 178.472 176.600 0.037 0.000 0.994 17 E CA 1.561 57.992 56.400 0.050 0.000 0.801 17 E CB -0.122 29.603 29.700 0.043 0.000 0.743 17 E HN 0.132 nan 8.360 nan 0.000 0.453 18 K N 0.381 120.802 120.400 0.036 0.000 2.026 18 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 18 K C 2.250 178.875 176.600 0.041 0.000 1.048 18 K CA 1.781 58.086 56.287 0.031 0.000 0.929 18 K CB -0.207 32.313 32.500 0.034 0.000 0.713 18 K HN 0.053 nan 8.250 nan 0.000 0.439 19 K N 0.457 120.902 120.400 0.075 0.000 2.063 19 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 19 K C 2.273 178.931 176.600 0.096 0.000 1.048 19 K CA 1.776 58.154 56.287 0.152 0.000 0.928 19 K CB -0.388 32.205 32.500 0.155 0.000 0.713 19 K HN 0.338 nan 8.250 nan 0.000 0.442 20 c N 1.471 120.090 118.600 0.032 0.000 2.436 20 c HA -0.055 4.515 4.570 -0.000 0.000 0.277 20 c C 2.389 176.439 174.090 -0.066 0.000 1.241 20 c CA 1.146 57.459 56.329 -0.028 0.000 1.721 20 c CB -1.270 41.241 42.510 0.002 0.000 2.043 20 c HN 0.564 nan 8.230 nan 0.000 0.472 21 N N 1.206 119.880 118.700 -0.044 0.000 2.289 21 N HA -0.092 4.648 4.740 -0.000 0.000 0.184 21 N C 1.368 176.805 175.510 -0.120 0.000 1.016 21 N CA 1.402 54.415 53.050 -0.062 0.000 0.872 21 N CB -0.846 37.622 38.487 -0.032 0.000 0.973 21 N HN 0.726 nan 8.380 nan 0.000 0.433 22 N N 0.342 118.948 118.700 -0.156 0.000 2.188 22 N HA -0.110 4.630 4.740 -0.000 0.000 0.184 22 N C 1.658 176.831 175.510 -0.562 0.000 1.018 22 N CA 0.361 53.243 53.050 -0.281 0.000 0.858 22 N CB -0.028 38.330 38.487 -0.215 0.000 0.989 22 N HN 0.052 nan 8.380 nan 0.000 0.426 23 L N 2.024 122.832 121.223 -0.691 0.000 2.093 23 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 23 L C 2.300 178.993 176.870 -0.296 0.000 1.085 23 L CA 1.377 55.765 54.840 -0.753 0.000 0.755 23 L CB -0.525 41.244 42.059 -0.483 0.000 0.904 23 L HN 0.045 nan 8.230 nan 0.000 0.435 24 R N -0.290 120.106 120.500 -0.173 0.000 2.080 24 R HA -0.193 4.147 4.340 -0.000 0.000 0.236 24 R C 1.920 178.166 176.300 -0.089 0.000 1.137 24 R CA 2.149 58.199 56.100 -0.082 0.000 0.943 24 R CB -0.584 29.673 30.300 -0.071 0.000 0.846 24 R HN 0.461 nan 8.270 nan 0.000 0.431 25 D N 0.492 120.817 120.400 -0.126 0.000 2.133 25 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 25 D C 1.938 178.175 176.300 -0.104 0.000 0.997 25 D CA 1.177 55.115 54.000 -0.103 0.000 0.840 25 D CB -0.044 40.689 40.800 -0.111 0.000 0.947 25 D HN 0.194 nan 8.370 nan 0.000 0.452 26 L N 0.359 121.469 121.223 -0.189 0.000 2.291 26 L HA -0.072 4.268 4.340 -0.000 0.000 0.214 26 L C 2.277 179.145 176.870 -0.004 0.000 1.120 26 L CA 1.259 56.009 54.840 -0.150 0.000 0.799 26 L CB -0.309 41.491 42.059 -0.432 0.000 0.925 26 L HN 0.109 nan 8.230 nan 0.000 0.446 27 T N -6.758 107.805 114.554 0.015 0.000 3.044 27 T HA 0.031 4.381 4.350 -0.000 0.000 0.260 27 T C 1.599 176.342 174.700 0.072 0.000 1.019 27 T CA -0.338 61.818 62.100 0.094 0.000 0.921 27 T CB 0.160 69.155 68.868 0.213 0.000 1.053 27 T HN -0.043 nan 8.240 nan 0.000 0.533 28 Q N 1.634 121.451 119.800 0.029 0.000 2.242 28 Q HA -0.128 4.212 4.340 -0.000 0.000 0.211 28 Q C 1.627 177.641 176.000 0.022 0.000 0.992 28 Q CA 1.570 57.385 55.803 0.019 0.000 0.889 28 Q CB -0.330 28.407 28.738 -0.002 0.000 0.913 28 Q HN 0.585 nan 8.270 nan 0.000 0.422 29 Q N 0.233 120.046 119.800 0.022 0.000 2.228 29 Q HA 0.125 4.465 4.340 -0.000 0.000 0.211 29 Q C -0.292 175.721 176.000 0.022 0.000 0.890 29 Q CA 0.029 55.843 55.803 0.018 0.000 0.953 29 Q CB 0.539 29.284 28.738 0.010 0.000 1.053 29 Q HN 0.259 nan 8.270 nan 0.000 0.471 30 E N -0.045 120.179 120.200 0.039 0.000 2.250 30 E HA 0.234 4.584 4.350 -0.000 0.000 0.269 30 E C 0.760 177.388 176.600 0.048 0.000 1.018 30 E CA -0.356 56.069 56.400 0.043 0.000 0.873 30 E CB 1.062 30.802 29.700 0.068 0.000 1.134 30 E HN -0.117 nan 8.360 nan 0.000 0.403 31 R N 0.995 121.521 120.500 0.042 0.000 2.115 31 R HA 0.095 4.435 4.340 -0.000 0.000 0.230 31 R C 0.122 176.454 176.300 0.053 0.000 1.111 31 R CA 0.743 56.867 56.100 0.040 0.000 0.976 31 R CB -0.018 30.300 30.300 0.031 0.000 0.870 31 R HN 0.492 nan 8.270 nan 0.000 0.445 32 I N 1.499 122.121 120.570 0.087 0.000 2.336 32 I HA 0.061 4.231 4.170 -0.000 0.000 0.292 32 I C 0.144 176.323 176.117 0.104 0.000 0.991 32 I CA -0.343 61.014 61.300 0.096 0.000 1.227 32 I CB 1.740 39.829 38.000 0.150 0.000 1.366 32 I HN 0.042 nan 8.210 nan 0.000 0.466 33 S N 6.476 122.185 115.700 0.014 0.000 2.664 33 S HA 0.746 5.216 4.470 -0.000 0.000 0.304 33 S C -0.722 173.776 174.600 -0.171 0.000 1.099 33 S CA -0.876 57.314 58.200 -0.017 0.000 1.003 33 S CB 2.378 65.575 63.200 -0.005 0.000 1.092 33 S HN 0.412 nan 8.310 nan 0.000 0.525 34 L N 1.019 122.127 121.223 -0.192 0.000 2.334 34 L HA 0.839 5.179 4.340 -0.000 0.000 0.272 34 L C -0.217 176.587 176.870 -0.110 0.000 1.020 34 L CA 0.279 54.954 54.840 -0.275 0.000 0.812 34 L CB 2.014 43.894 42.059 -0.297 0.000 1.264 34 L HN 1.087 nan 8.230 nan 0.000 0.439 35 T N 2.860 117.375 114.554 -0.065 0.000 3.041 35 T HA 0.497 4.847 4.350 -0.000 0.000 0.321 35 T C -1.380 173.334 174.700 0.024 0.000 1.184 35 T CA -0.529 61.559 62.100 -0.021 0.000 1.050 35 T CB 0.411 69.266 68.868 -0.022 0.000 1.159 35 T HN 0.710 nan 8.240 nan 0.000 0.469 36 c N 4.378 122.998 118.600 0.033 0.000 2.281 36 c HA 0.765 5.335 4.570 -0.000 0.000 0.325 36 c C 0.214 174.335 174.090 0.052 0.000 1.282 36 c CA -0.790 55.582 56.329 0.072 0.000 1.640 36 c CB 0.096 42.640 42.510 0.057 0.000 2.288 36 c HN 0.792 nan 8.230 nan 0.000 0.507 37 V N 3.862 123.811 119.914 0.057 0.000 2.435 37 V HA 0.439 4.559 4.120 -0.000 0.000 0.290 37 V C -0.079 176.037 176.094 0.037 0.000 1.030 37 V CA -0.281 62.036 62.300 0.029 0.000 0.881 37 V CB 1.557 33.384 31.823 0.007 0.000 0.983 37 V HN 0.906 nan 8.190 nan 0.000 0.445 38 Q N 4.680 124.496 119.800 0.026 0.000 2.322 38 Q HA 0.492 4.832 4.340 -0.000 0.000 0.265 38 Q C -0.909 175.098 176.000 0.012 0.000 0.985 38 Q CA -0.725 55.096 55.803 0.029 0.000 0.849 38 Q CB 1.353 30.109 28.738 0.029 0.000 1.274 38 Q HN 0.578 nan 8.270 nan 0.000 0.449 39 K N 1.552 121.956 120.400 0.008 0.000 2.316 39 K HA 0.546 4.866 4.320 -0.000 0.000 0.234 39 K C 0.114 176.713 176.600 -0.002 0.000 1.054 39 K CA -0.166 56.116 56.287 -0.008 0.000 0.879 39 K CB 1.299 33.781 32.500 -0.029 0.000 1.252 39 K HN 0.647 nan 8.250 nan 0.000 0.471 40 A N 0.205 123.017 122.820 -0.013 0.000 1.935 40 A HA 0.007 4.327 4.320 -0.000 0.000 0.214 40 A C 0.877 178.463 177.584 0.004 0.000 1.178 40 A CA 1.743 53.778 52.037 -0.004 0.000 0.640 40 A CB -0.218 18.775 19.000 -0.012 0.000 0.825 40 A HN 0.743 nan 8.150 nan 0.000 0.447 41 T N -5.219 109.321 114.554 -0.023 0.000 2.865 41 T HA 0.441 4.791 4.350 -0.000 0.000 0.294 41 T C 0.617 175.288 174.700 -0.047 0.000 1.119 41 T CA 0.061 62.151 62.100 -0.017 0.000 1.007 41 T CB 0.729 69.545 68.868 -0.087 0.000 1.225 41 T HN 0.561 nan 8.240 nan 0.000 0.515 42 Y N 0.714 121.001 120.300 -0.023 0.000 2.352 42 Y HA 0.150 4.700 4.550 0.000 0.000 0.292 42 Y C 1.914 177.768 175.900 -0.077 0.000 1.136 42 Y CA 0.689 58.764 58.100 -0.042 0.000 1.227 42 Y CB -0.613 37.831 38.460 -0.027 0.000 0.991 42 Y HN 0.449 nan 8.280 nan 0.000 0.545 43 L N 1.470 122.031 121.223 -1.104 0.000 2.046 43 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 43 L C 1.733 178.358 176.870 -0.409 0.000 1.077 43 L CA 1.918 56.283 54.840 -0.793 0.000 0.747 43 L CB -0.886 40.750 42.059 -0.705 0.000 0.896 43 L HN 0.238 nan 8.230 nan 0.000 0.432 44 D N -1.125 119.107 120.400 -0.280 0.000 2.178 44 D HA -0.182 4.458 4.640 -0.000 0.000 0.202 44 D C 2.286 178.494 176.300 -0.154 0.000 0.974 44 D CA 1.560 55.457 54.000 -0.172 0.000 0.841 44 D CB -0.305 40.429 40.800 -0.110 0.000 0.953 44 D HN 0.438 nan 8.370 nan 0.000 0.478 45 c N 0.596 119.110 118.600 -0.144 0.000 2.440 45 c HA -0.037 4.533 4.570 -0.000 0.000 0.278 45 c C 2.861 176.856 174.090 -0.159 0.000 1.295 45 c CA -0.057 56.202 56.329 -0.117 0.000 1.738 45 c CB -0.878 41.590 42.510 -0.070 0.000 1.987 45 c HN 0.330 nan 8.230 nan 0.000 0.492 46 I N 0.695 121.128 120.570 -0.228 0.000 2.252 46 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 46 I C 2.480 178.405 176.117 -0.320 0.000 1.102 46 I CA 1.533 62.654 61.300 -0.298 0.000 1.385 46 I CB -0.422 37.298 38.000 -0.467 0.000 1.064 46 I HN 0.367 nan 8.210 nan 0.000 0.414 47 K N 0.965 121.165 120.400 -0.332 0.000 2.026 47 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 47 K C 2.271 178.825 176.600 -0.076 0.000 1.048 47 K CA 1.584 57.775 56.287 -0.161 0.000 0.929 47 K CB -0.323 32.114 32.500 -0.105 0.000 0.713 47 K HN 0.299 nan 8.250 nan 0.000 0.439 48 A N 1.280 124.046 122.820 -0.090 0.000 1.933 48 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 48 A C 2.117 179.664 177.584 -0.062 0.000 1.175 48 A CA 1.344 53.343 52.037 -0.063 0.000 0.628 48 A CB -0.565 18.395 19.000 -0.066 0.000 0.814 48 A HN 0.187 nan 8.150 nan 0.000 0.444 49 I N -0.504 120.016 120.570 -0.084 0.000 2.233 49 I HA -0.202 3.968 4.170 -0.000 0.000 0.243 49 I C 2.974 179.068 176.117 -0.038 0.000 1.093 49 I CA 0.875 62.128 61.300 -0.077 0.000 1.380 49 I CB -0.368 37.566 38.000 -0.110 0.000 1.067 49 I HN 0.333 nan 8.210 nan 0.000 0.413 50 A N 0.895 123.704 122.820 -0.019 0.000 1.917 50 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 50 A C 1.732 179.333 177.584 0.028 0.000 1.182 50 A CA 2.055 54.115 52.037 0.038 0.000 0.633 50 A CB -1.060 18.019 19.000 0.132 0.000 0.819 50 A HN 0.548 nan 8.150 nan 0.000 0.448 51 N N -0.180 118.528 118.700 0.014 0.000 2.375 51 N HA 0.050 4.790 4.740 -0.000 0.000 0.220 51 N C 0.079 175.587 175.510 -0.002 0.000 1.170 51 N CA 0.163 53.219 53.050 0.010 0.000 0.833 51 N CB -0.066 38.427 38.487 0.010 0.000 1.069 51 N HN 0.490 nan 8.380 nan 0.000 0.479 52 N N 1.161 119.856 118.700 -0.008 0.000 2.721 52 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 52 N C -0.033 175.466 175.510 -0.017 0.000 1.072 52 N CA 0.872 53.914 53.050 -0.013 0.000 0.710 52 N CB -0.766 37.718 38.487 -0.005 0.000 0.993 52 N HN 0.525 nan 8.380 nan 0.000 0.547 53 E N -1.591 118.595 120.200 -0.024 0.000 2.431 53 E HA 0.392 4.742 4.350 -0.000 0.000 0.200 53 E C 0.447 177.027 176.600 -0.033 0.000 0.995 53 E CA 0.671 57.056 56.400 -0.025 0.000 0.915 53 E CB 0.524 30.210 29.700 -0.024 0.000 0.930 53 E HN 0.476 nan 8.360 nan 0.000 0.496 54 A N 0.300 123.091 122.820 -0.048 0.000 2.583 54 A HA 0.423 4.743 4.320 -0.000 0.000 0.289 54 A C -0.998 176.534 177.584 -0.086 0.000 1.151 54 A CA -0.686 51.312 52.037 -0.066 0.000 0.695 54 A CB 1.164 20.113 19.000 -0.084 0.000 1.290 54 A HN -0.037 nan 8.150 nan 0.000 0.419 55 D N -0.626 119.702 120.400 -0.120 0.000 2.498 55 D HA 0.456 5.096 4.640 -0.000 0.000 0.223 55 D C 0.230 176.395 176.300 -0.225 0.000 1.125 55 D CA 1.245 55.169 54.000 -0.127 0.000 0.835 55 D CB 1.323 42.080 40.800 -0.072 0.000 1.086 55 D HN 0.930 nan 8.370 nan 0.000 0.510 56 A N 0.715 123.275 122.820 -0.432 0.000 2.605 56 A HA 0.705 5.025 4.320 -0.000 0.000 0.294 56 A C -1.734 175.191 177.584 -1.098 0.000 1.062 56 A CA -0.584 51.035 52.037 -0.698 0.000 0.682 56 A CB 1.716 20.202 19.000 -0.857 0.000 1.278 56 A HN 0.063 nan 8.150 nan 0.000 0.410 57 I N 0.245 120.339 120.570 -0.793 0.000 2.842 57 I HA 0.454 4.624 4.170 -0.000 0.000 0.296 57 I C -1.123 174.908 176.117 -0.143 0.000 1.538 57 I CA -0.262 60.718 61.300 -0.534 0.000 0.994 57 I CB 2.240 40.076 38.000 -0.273 0.000 1.372 57 I HN 0.618 nan 8.210 nan 0.000 0.478 58 S N 6.049 121.787 115.700 0.063 0.000 2.499 58 S HA 0.679 5.149 4.470 -0.000 0.000 0.279 58 S C -0.739 173.898 174.600 0.062 0.000 1.219 58 S CA -0.466 57.815 58.200 0.134 0.000 1.062 58 S CB 1.212 64.539 63.200 0.211 0.000 0.978 58 S HN 0.317 nan 8.310 nan 0.000 0.489 59 L N 3.338 124.572 121.223 0.018 0.000 2.370 59 L HA 0.531 4.871 4.340 -0.000 0.000 0.266 59 L C -0.062 176.668 176.870 -0.233 0.000 1.002 59 L CA -0.698 54.087 54.840 -0.091 0.000 0.818 59 L CB 1.835 43.874 42.059 -0.034 0.000 1.325 59 L HN 0.697 nan 8.230 nan 0.000 0.418 60 D N 0.608 120.741 120.400 -0.446 0.000 2.447 60 D HA 0.248 4.888 4.640 -0.000 0.000 0.265 60 D C 1.175 177.383 176.300 -0.154 0.000 1.250 60 D CA 0.108 53.764 54.000 -0.572 0.000 1.046 60 D CB 0.233 40.677 40.800 -0.593 0.000 1.095 60 D HN 0.550 nan 8.370 nan 0.000 0.555 61 G N -1.243 107.511 108.800 -0.077 0.000 2.422 61 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.218 61 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.218 61 G C 1.422 176.396 174.900 0.122 0.000 1.146 61 G CA 0.744 45.814 45.100 -0.049 0.000 0.769 61 G HN 0.622 nan 8.290 nan 0.000 0.547 62 G N -0.103 108.790 108.800 0.156 0.000 2.421 62 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.217 62 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.217 62 G C 1.780 176.800 174.900 0.200 0.000 1.143 62 G CA 0.883 46.115 45.100 0.220 0.000 0.784 62 G HN 0.511 nan 8.290 nan 0.000 0.541 63 Q N -0.307 119.527 119.800 0.057 0.000 2.137 63 Q HA 0.042 4.382 4.340 -0.000 0.000 0.198 63 Q C 2.775 178.858 176.000 0.138 0.000 0.960 63 Q CA 0.718 56.539 55.803 0.030 0.000 0.847 63 Q CB -0.031 28.559 28.738 -0.247 0.000 0.915 63 Q HN 0.352 nan 8.270 nan 0.000 0.448 64 V N 0.751 120.745 119.914 0.133 0.000 2.407 64 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 64 V C 1.860 178.102 176.094 0.247 0.000 1.055 64 V CA 1.731 64.132 62.300 0.167 0.000 1.049 64 V CB -0.573 31.361 31.823 0.185 0.000 0.662 64 V HN 0.340 nan 8.190 nan 0.000 0.455 65 F N 1.367 121.424 119.950 0.178 0.000 2.069 65 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 65 F C 2.426 178.317 175.800 0.153 0.000 1.113 65 F CA 2.326 60.432 58.000 0.178 0.000 1.214 65 F CB -0.282 38.796 39.000 0.131 0.000 0.978 65 F HN 0.198 nan 8.300 nan 0.000 0.474 66 E N 0.279 120.689 120.200 0.351 0.000 2.058 66 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 66 E C 2.291 179.010 176.600 0.198 0.000 0.997 66 E CA 1.214 57.774 56.400 0.267 0.000 0.801 66 E CB -0.550 29.355 29.700 0.343 0.000 0.746 66 E HN 0.518 nan 8.360 nan 0.000 0.450 67 A N 0.792 123.713 122.820 0.168 0.000 2.125 67 A HA -0.063 4.257 4.320 -0.000 0.000 0.219 67 A C 2.205 179.872 177.584 0.138 0.000 1.156 67 A CA 1.464 53.580 52.037 0.131 0.000 0.671 67 A CB -0.482 18.560 19.000 0.071 0.000 0.794 67 A HN 0.338 nan 8.150 nan 0.000 0.459 68 G N -1.261 107.585 108.800 0.076 0.000 2.986 68 G HA2 0.376 4.335 3.960 -0.000 0.000 0.213 68 G HA3 0.376 4.335 3.960 -0.000 0.000 0.213 68 G C 0.532 175.428 174.900 -0.007 0.000 1.156 68 G CA -0.294 44.832 45.100 0.043 0.000 0.763 68 G HN 0.368 nan 8.290 nan 0.000 0.547 69 L N 0.810 122.007 121.223 -0.045 0.000 2.456 69 L HA 0.549 4.889 4.340 -0.000 0.000 0.257 69 L C 0.980 177.792 176.870 -0.097 0.000 1.162 69 L CA -0.945 53.834 54.840 -0.103 0.000 0.808 69 L CB 1.084 43.043 42.059 -0.166 0.000 1.136 69 L HN 0.095 nan 8.230 nan 0.000 0.466 70 A N 2.310 125.049 122.820 -0.135 0.000 2.462 70 A HA 0.304 4.624 4.320 -0.000 0.000 0.243 70 A C -1.496 175.846 177.584 -0.404 0.000 1.076 70 A CA -0.782 51.138 52.037 -0.195 0.000 0.773 70 A CB -0.152 18.769 19.000 -0.131 0.000 1.010 70 A HN 0.673 nan 8.150 nan 0.000 0.493 71 P HA 0.053 nan 4.420 nan 0.000 0.261 71 P C 0.184 177.341 177.300 -0.238 0.000 1.268 71 P CA 0.553 63.430 63.100 -0.372 0.000 0.833 71 P CB 0.133 31.648 31.700 -0.309 0.000 1.231 72 Y N 1.638 121.927 120.300 -0.018 0.000 2.153 72 Y HA 0.046 4.596 4.550 -0.000 0.000 0.289 72 Y C 1.551 177.441 175.900 -0.018 0.000 1.127 72 Y CA 0.192 58.281 58.100 -0.019 0.000 1.131 72 Y CB -1.219 37.231 38.460 -0.016 0.000 0.995 72 Y HN -0.138 nan 8.280 nan 0.000 0.505 73 K N 0.336 120.806 120.400 0.116 0.000 3.035 73 K HA -0.197 4.123 4.320 -0.000 0.000 0.262 73 K C -0.739 175.895 176.600 0.056 0.000 1.024 73 K CA 0.120 56.442 56.287 0.057 0.000 0.748 73 K CB -1.903 30.609 32.500 0.019 0.000 1.247 73 K HN 0.279 nan 8.250 nan 0.000 0.482 74 L N 0.950 122.217 121.223 0.074 0.000 2.436 74 L HA 0.221 4.561 4.340 -0.000 0.000 0.265 74 L C 0.770 177.656 176.870 0.026 0.000 1.168 74 L CA 0.011 54.874 54.840 0.038 0.000 0.815 74 L CB 0.520 42.595 42.059 0.027 0.000 1.109 74 L HN 0.169 nan 8.230 nan 0.000 0.462 75 K N 1.577 121.980 120.400 0.004 0.000 2.385 75 K HA 0.628 4.948 4.320 -0.000 0.000 0.248 75 K C -2.878 173.693 176.600 -0.048 0.000 0.955 75 K CA -2.034 54.248 56.287 -0.007 0.000 0.816 75 K CB 2.033 34.529 32.500 -0.006 0.000 1.250 75 K HN 0.167 nan 8.250 nan 0.000 0.434 76 P HA 0.093 nan 4.420 nan 0.000 0.276 76 P C 0.123 177.316 177.300 -0.178 0.000 1.230 76 P CA -0.331 62.635 63.100 -0.222 0.000 0.776 76 P CB 0.592 31.958 31.700 -0.557 0.000 0.888 77 I N -0.433 120.072 120.570 -0.107 0.000 4.403 77 I HA 0.607 4.777 4.170 -0.000 0.000 0.331 77 I C 0.352 176.431 176.117 -0.064 0.000 1.327 77 I CA -0.347 60.917 61.300 -0.059 0.000 1.175 77 I CB 0.635 38.654 38.000 0.032 0.000 1.165 77 I HN 0.205 nan 8.210 nan 0.000 0.413 78 A N 1.185 123.992 122.820 -0.021 0.000 2.604 78 A HA 0.910 5.229 4.320 -0.000 0.000 0.295 78 A C -1.428 176.191 177.584 0.059 0.000 1.067 78 A CA -0.059 51.998 52.037 0.032 0.000 0.683 78 A CB 1.343 20.553 19.000 0.351 0.000 1.281 78 A HN 0.464 nan 8.150 nan 0.000 0.407 79 A N 0.669 123.534 122.820 0.076 0.000 2.515 79 A HA 0.742 5.062 4.320 -0.000 0.000 0.298 79 A C -0.634 176.990 177.584 0.068 0.000 1.059 79 A CA -0.512 51.586 52.037 0.102 0.000 0.698 79 A CB 0.888 19.970 19.000 0.136 0.000 1.289 79 A HN 0.806 nan 8.150 nan 0.000 0.404 80 E N 0.128 120.352 120.200 0.040 0.000 2.390 80 E HA 0.409 4.759 4.350 -0.000 0.000 0.261 80 E C -0.763 175.529 176.600 -0.514 0.000 1.076 80 E CA -0.171 56.098 56.400 -0.218 0.000 0.905 80 E CB 1.292 30.860 29.700 -0.219 0.000 0.984 80 E HN 0.341 nan 8.360 nan 0.000 0.427 81 V N 3.005 122.557 119.914 -0.603 0.000 2.628 81 V HA 0.351 4.471 4.120 -0.000 0.000 0.306 81 V C -1.152 174.515 176.094 -0.711 0.000 1.045 81 V CA -0.594 61.371 62.300 -0.559 0.000 0.905 81 V CB 0.796 32.454 31.823 -0.276 0.000 0.997 81 V HN 0.515 nan 8.190 nan 0.000 0.436 82 Y N 1.027 121.248 120.300 -0.131 0.000 2.602 82 Y HA 0.426 4.976 4.550 -0.000 0.000 0.342 82 Y C 1.191 177.024 175.900 -0.112 0.000 1.029 82 Y CA -1.190 56.844 58.100 -0.110 0.000 1.080 82 Y CB 1.341 39.749 38.460 -0.086 0.000 1.284 82 Y HN 0.607 nan 8.280 nan 0.000 0.485 83 E N -0.053 120.233 120.200 0.143 0.000 2.106 83 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 83 E C 1.506 178.158 176.600 0.088 0.000 0.984 83 E CA 1.312 57.765 56.400 0.089 0.000 0.806 83 E CB -0.065 29.697 29.700 0.104 0.000 0.750 83 E HN 0.716 nan 8.360 nan 0.000 0.458 84 H N -0.926 118.209 119.070 0.108 0.000 2.555 84 H HA 0.089 4.645 4.556 -0.000 0.000 0.269 84 H C 0.949 176.374 175.328 0.160 0.000 0.988 84 H CA 1.442 57.555 56.048 0.107 0.000 1.178 84 H CB 0.064 29.867 29.762 0.067 0.000 1.373 84 H HN 0.049 nan 8.280 nan 0.000 0.588 85 T N -1.499 112.887 114.554 -0.281 0.000 3.091 85 T HA 0.163 4.513 4.350 -0.000 0.000 0.277 85 T C -0.061 174.619 174.700 -0.032 0.000 0.996 85 T CA -0.283 61.743 62.100 -0.123 0.000 0.897 85 T CB 0.290 69.031 68.868 -0.212 0.000 1.109 85 T HN 0.287 nan 8.240 nan 0.000 0.534 86 E N 1.240 121.425 120.200 -0.025 0.000 2.291 86 E HA -0.098 4.252 4.350 -0.000 0.000 0.181 86 E C 1.164 177.756 176.600 -0.013 0.000 1.480 86 E CA 0.566 56.965 56.400 -0.001 0.000 0.674 86 E CB -1.866 27.853 29.700 0.031 0.000 1.108 86 E HN 0.821 nan 8.360 nan 0.000 0.357 87 G N -0.253 108.523 108.800 -0.039 0.000 2.205 87 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.261 87 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.261 87 G C 0.385 175.257 174.900 -0.046 0.000 0.980 87 G CA 0.372 45.447 45.100 -0.042 0.000 0.632 87 G HN 0.756 nan 8.290 nan 0.000 0.533 88 S N 0.174 115.847 115.700 -0.046 0.000 2.617 88 S HA 0.593 5.063 4.470 -0.000 0.000 0.283 88 S C 1.155 175.710 174.600 -0.075 0.000 1.189 88 S CA 0.730 58.904 58.200 -0.043 0.000 1.036 88 S CB 0.993 64.185 63.200 -0.014 0.000 1.014 88 S HN 1.049 nan 8.310 nan 0.000 0.522 89 T N 1.464 115.980 114.554 -0.062 0.000 4.099 89 T HA 0.331 4.681 4.350 -0.000 0.000 0.223 89 T C -0.133 174.517 174.700 -0.083 0.000 0.968 89 T CA -0.464 61.606 62.100 -0.051 0.000 0.966 89 T CB -0.884 68.008 68.868 0.041 0.000 1.328 89 T HN 0.388 nan 8.240 nan 0.000 0.783 90 T N 0.537 115.046 114.554 -0.075 0.000 2.861 90 T HA 0.422 4.772 4.350 -0.000 0.000 0.287 90 T C 0.944 175.673 174.700 0.048 0.000 1.003 90 T CA -0.675 61.346 62.100 -0.132 0.000 0.977 90 T CB 2.132 70.831 68.868 -0.282 0.000 0.996 90 T HN 0.208 nan 8.240 nan 0.000 0.448 91 S N 1.617 117.332 115.700 0.025 0.000 2.341 91 S HA 0.230 4.700 4.470 -0.000 0.000 0.216 91 S C -0.111 174.646 174.600 0.262 0.000 1.034 91 S CA 0.777 59.066 58.200 0.149 0.000 0.964 91 S CB -0.004 63.212 63.200 0.027 0.000 0.882 91 S HN 0.768 nan 8.310 nan 0.000 0.469 92 Y N -2.520 117.775 120.300 -0.008 0.000 2.788 92 Y HA 0.654 5.204 4.550 -0.000 0.000 0.335 92 Y C -1.943 173.863 175.900 -0.157 0.000 1.287 92 Y CA -2.028 56.113 58.100 0.069 0.000 1.068 92 Y CB 0.469 39.029 38.460 0.166 0.000 1.340 92 Y HN -0.061 nan 8.280 nan 0.000 0.449 93 Y N 0.938 121.452 120.300 0.356 0.000 2.393 93 Y HA 0.764 5.314 4.550 0.000 0.000 0.341 93 Y C 0.147 176.266 175.900 0.365 0.000 0.988 93 Y CA -1.020 57.214 58.100 0.223 0.000 1.078 93 Y CB 2.198 40.735 38.460 0.129 0.000 1.203 93 Y HN 0.906 nan 8.280 nan 0.000 0.453 94 A N 3.167 126.267 122.820 0.466 0.000 2.409 94 A HA 0.639 4.959 4.320 -0.000 0.000 0.267 94 A C -0.268 177.503 177.584 0.311 0.000 1.127 94 A CA -0.330 51.938 52.037 0.385 0.000 0.795 94 A CB -0.292 18.909 19.000 0.336 0.000 1.061 94 A HN 0.738 nan 8.150 nan 0.000 0.502 95 V N -0.994 119.034 119.914 0.190 0.000 3.126 95 V HA 0.954 5.074 4.120 -0.000 0.000 0.314 95 V C -0.028 176.015 176.094 -0.084 0.000 1.138 95 V CA -0.565 61.807 62.300 0.120 0.000 1.034 95 V CB 1.651 33.567 31.823 0.156 0.000 1.075 95 V HN 1.597 nan 8.190 nan 0.000 0.442 96 A N 1.707 124.440 122.820 -0.145 0.000 2.323 96 A HA 0.784 5.104 4.320 -0.000 0.000 0.305 96 A C -0.602 176.897 177.584 -0.142 0.000 1.275 96 A CA -0.559 51.287 52.037 -0.317 0.000 0.804 96 A CB 0.856 19.661 19.000 -0.326 0.000 1.152 96 A HN 1.165 nan 8.150 nan 0.000 0.487 97 V N 3.684 123.496 119.914 -0.170 0.000 2.465 97 V HA 0.518 4.638 4.120 -0.000 0.000 0.279 97 V C 0.396 176.461 176.094 -0.048 0.000 1.045 97 V CA -0.204 62.066 62.300 -0.051 0.000 0.938 97 V CB 0.995 32.801 31.823 -0.028 0.000 0.986 97 V HN 0.862 nan 8.190 nan 0.000 0.467 98 V N 2.108 122.036 119.914 0.023 0.000 3.074 98 V HA 0.648 4.768 4.120 -0.000 0.000 0.314 98 V C -0.390 175.749 176.094 0.076 0.000 1.117 98 V CA -1.480 60.831 62.300 0.018 0.000 1.014 98 V CB 1.804 33.558 31.823 -0.116 0.000 1.057 98 V HN 0.706 nan 8.190 nan 0.000 0.438 99 K N 1.046 121.465 120.400 0.032 0.000 2.270 99 K HA 0.330 4.650 4.320 -0.000 0.000 0.276 99 K C -0.145 176.399 176.600 -0.094 0.000 1.023 99 K CA -0.352 55.900 56.287 -0.059 0.000 0.955 99 K CB 0.921 33.375 32.500 -0.076 0.000 0.975 99 K HN 0.714 nan 8.250 nan 0.000 0.471 100 K N 0.561 120.881 120.400 -0.133 0.000 2.382 100 K HA 0.032 4.352 4.320 -0.000 0.000 0.275 100 K C 0.821 177.368 176.600 -0.088 0.000 1.009 100 K CA 1.141 57.369 56.287 -0.099 0.000 0.970 100 K CB 0.421 32.864 32.500 -0.095 0.000 0.934 100 K HN 0.743 nan 8.250 nan 0.000 0.479 101 G N 1.777 110.534 108.800 -0.072 0.000 2.284 101 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.230 101 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.230 101 G C 0.210 175.089 174.900 -0.035 0.000 1.021 101 G CA 0.313 45.383 45.100 -0.050 0.000 0.619 101 G HN 0.855 nan 8.290 nan 0.000 0.510 102 T N -0.762 113.767 114.554 -0.042 0.000 2.813 102 T HA 0.585 4.935 4.350 -0.000 0.000 0.297 102 T C 0.827 175.496 174.700 -0.051 0.000 1.036 102 T CA 0.960 63.069 62.100 0.016 0.000 1.044 102 T CB 1.543 70.475 68.868 0.107 0.000 0.993 102 T HN 0.242 nan 8.240 nan 0.000 0.535 103 E N -0.377 119.846 120.200 0.039 0.000 2.514 103 E HA 0.233 4.583 4.350 -0.000 0.000 0.215 103 E C 0.173 176.770 176.600 -0.005 0.000 0.946 103 E CA -0.376 56.018 56.400 -0.010 0.000 1.038 103 E CB -0.075 29.649 29.700 0.039 0.000 1.069 103 E HN 0.747 nan 8.360 nan 0.000 0.503 104 F N 1.737 121.709 119.950 0.038 0.000 2.589 104 F HA 0.274 4.801 4.527 0.000 0.000 0.352 104 F C 0.772 176.615 175.800 0.072 0.000 1.168 104 F CA -0.478 57.554 58.000 0.053 0.000 1.353 104 F CB 0.074 39.110 39.000 0.060 0.000 1.116 104 F HN -0.139 nan 8.300 nan 0.000 0.608 105 T N -0.135 114.558 114.554 0.231 0.000 2.844 105 T HA 0.368 4.718 4.350 -0.000 0.000 0.274 105 T C 0.634 175.516 174.700 0.305 0.000 0.991 105 T CA -0.183 62.008 62.100 0.151 0.000 0.983 105 T CB 1.146 70.076 68.868 0.103 0.000 1.310 105 T HN 0.778 nan 8.240 nan 0.000 0.596 106 V N 1.151 121.219 119.914 0.256 0.000 2.759 106 V HA -0.059 4.061 4.120 -0.000 0.000 0.256 106 V C 2.288 178.532 176.094 0.251 0.000 1.080 106 V CA 2.335 64.819 62.300 0.307 0.000 1.101 106 V CB -1.366 30.573 31.823 0.193 0.000 0.698 106 V HN 0.919 nan 8.190 nan 0.000 0.477 107 N N 0.587 119.396 118.700 0.182 0.000 2.453 107 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 107 N C 0.709 176.315 175.510 0.160 0.000 1.041 107 N CA 1.374 54.511 53.050 0.146 0.000 0.900 107 N CB -0.009 38.539 38.487 0.102 0.000 0.961 107 N HN 0.586 nan 8.380 nan 0.000 0.443 108 D N -0.153 120.368 120.400 0.201 0.000 2.755 108 D HA 0.048 4.688 4.640 -0.000 0.000 0.257 108 D C 0.716 177.083 176.300 0.111 0.000 1.291 108 D CA -0.196 53.892 54.000 0.146 0.000 0.836 108 D CB 0.456 41.358 40.800 0.170 0.000 1.059 108 D HN 0.166 nan 8.370 nan 0.000 0.486 109 L N 0.444 121.773 121.223 0.177 0.000 2.270 109 L HA 0.064 4.404 4.340 -0.000 0.000 0.210 109 L C 0.990 177.731 176.870 -0.215 0.000 1.104 109 L CA 0.959 55.908 54.840 0.182 0.000 0.804 109 L CB -0.311 42.078 42.059 0.550 0.000 0.937 109 L HN 0.046 nan 8.230 nan 0.000 0.450 110 Q N -0.575 118.900 119.800 -0.541 0.000 2.263 110 Q HA 0.304 4.644 4.340 -0.000 0.000 0.289 110 Q C 1.073 176.778 176.000 -0.492 0.000 1.061 110 Q CA 0.929 56.120 55.803 -1.021 0.000 0.927 110 Q CB 0.097 28.443 28.738 -0.653 0.000 1.154 110 Q HN 0.502 nan 8.270 nan 0.000 0.378 111 G N 3.000 111.526 108.800 -0.456 0.000 2.176 111 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.253 111 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.253 111 G C -0.070 174.764 174.900 -0.109 0.000 0.979 111 G CA -0.013 44.965 45.100 -0.203 0.000 0.641 111 G HN 0.500 nan 8.290 nan 0.000 0.530 112 K N 1.116 121.476 120.400 -0.067 0.000 2.102 112 K HA 0.605 4.925 4.320 -0.000 0.000 0.244 112 K C 0.920 177.573 176.600 0.089 0.000 1.021 112 K CA 0.458 56.709 56.287 -0.060 0.000 0.913 112 K CB 0.554 32.949 32.500 -0.175 0.000 1.062 112 K HN 0.492 nan 8.250 nan 0.000 0.485 113 T N -2.207 112.336 114.554 -0.017 0.000 2.929 113 T HA 0.571 4.921 4.350 -0.000 0.000 0.284 113 T C 0.080 174.689 174.700 -0.152 0.000 1.014 113 T CA -0.816 61.272 62.100 -0.021 0.000 1.051 113 T CB 1.174 70.028 68.868 -0.023 0.000 1.028 113 T HN 0.503 nan 8.240 nan 0.000 0.485 114 S N -0.308 115.256 115.700 -0.225 0.000 2.595 114 S HA 0.672 5.142 4.470 -0.000 0.000 0.281 114 S C -0.958 173.538 174.600 -0.175 0.000 1.117 114 S CA -1.014 56.973 58.200 -0.355 0.000 0.873 114 S CB 0.866 63.622 63.200 -0.741 0.000 1.108 114 S HN 0.985 nan 8.310 nan 0.000 0.477 115 c N 2.799 121.229 118.600 -0.284 0.000 2.345 115 c HA 0.728 5.298 4.570 -0.000 0.000 0.323 115 c C -0.244 173.751 174.090 -0.158 0.000 1.276 115 c CA -0.442 55.786 56.329 -0.169 0.000 1.543 115 c CB -0.352 41.999 42.510 -0.264 0.000 2.211 115 c HN 0.898 nan 8.230 nan 0.000 0.493 116 H N 0.821 119.932 119.070 0.068 0.000 2.747 116 H HA 0.276 4.832 4.556 0.000 0.000 0.371 116 H C 0.838 176.207 175.328 0.068 0.000 1.161 116 H CA -0.066 56.074 56.048 0.153 0.000 1.167 116 H CB 2.157 32.065 29.762 0.244 0.000 1.732 116 H HN 0.679 nan 8.280 nan 0.000 0.544 117 T N -0.445 114.206 114.554 0.161 0.000 2.821 117 T HA 0.165 4.515 4.350 -0.000 0.000 0.267 117 T C 0.985 175.682 174.700 -0.005 0.000 1.046 117 T CA 0.716 62.825 62.100 0.015 0.000 1.139 117 T CB 0.212 69.005 68.868 -0.125 0.000 0.871 117 T HN 0.785 nan 8.240 nan 0.000 0.454 118 G N -0.046 108.761 108.800 0.011 0.000 2.340 118 G HA2 0.408 4.368 3.960 -0.000 0.000 0.298 118 G HA3 0.408 4.368 3.960 -0.000 0.000 0.298 118 G C -1.794 172.991 174.900 -0.193 0.000 1.498 118 G CA -0.894 44.155 45.100 -0.085 0.000 0.847 118 G HN 0.376 nan 8.290 nan 0.000 0.594 119 L N 1.238 122.219 121.223 -0.403 0.000 2.455 119 L HA 0.448 4.788 4.340 -0.000 0.000 0.272 119 L C 1.505 178.075 176.870 -0.500 0.000 1.174 119 L CA 1.994 56.346 54.840 -0.813 0.000 0.869 119 L CB 0.607 42.210 42.059 -0.761 0.000 1.130 119 L HN 2.094 nan 8.230 nan 0.000 0.474 120 G N 4.217 112.751 108.800 -0.444 0.000 2.176 120 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.253 120 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.253 120 G C 0.426 175.351 174.900 0.041 0.000 0.979 120 G CA 0.085 45.141 45.100 -0.074 0.000 0.641 120 G HN 0.620 nan 8.290 nan 0.000 0.530 121 R N 0.752 121.287 120.500 0.059 0.000 2.459 121 R HA 0.640 4.980 4.340 -0.000 0.000 0.281 121 R C 1.663 178.058 176.300 0.157 0.000 1.050 121 R CA 0.184 56.333 56.100 0.082 0.000 1.055 121 R CB 0.876 31.187 30.300 0.018 0.000 1.045 121 R HN 0.155 nan 8.270 nan 0.000 0.495 122 S N 1.557 117.366 115.700 0.181 0.000 2.398 122 S HA -0.263 4.207 4.470 -0.000 0.000 0.220 122 S C 1.920 176.668 174.600 0.247 0.000 1.038 122 S CA 1.754 60.089 58.200 0.225 0.000 1.080 122 S CB -0.349 63.044 63.200 0.321 0.000 1.039 122 S HN 0.786 nan 8.310 nan 0.000 0.419 123 A N 0.902 123.938 122.820 0.358 0.000 1.969 123 A HA 0.129 4.449 4.320 -0.000 0.000 0.218 123 A C 2.211 179.945 177.584 0.250 0.000 1.169 123 A CA 1.674 53.927 52.037 0.360 0.000 0.635 123 A CB -1.103 18.215 19.000 0.531 0.000 0.810 123 A HN 0.557 nan 8.150 nan 0.000 0.445 124 G N -3.232 105.708 108.800 0.232 0.000 2.683 124 G HA2 0.036 3.996 3.960 -0.000 0.000 0.213 124 G HA3 0.036 3.996 3.960 -0.000 0.000 0.213 124 G C 1.179 176.304 174.900 0.374 0.000 1.142 124 G CA 0.823 46.085 45.100 0.270 0.000 0.793 124 G HN 0.630 nan 8.290 nan 0.000 0.534 125 W N -0.413 120.903 121.300 0.027 0.000 5.070 125 W HA 0.069 4.729 4.660 -0.000 0.000 0.176 125 W C 1.173 177.629 176.519 -0.104 0.000 1.077 125 W CA 0.122 57.437 57.345 -0.049 0.000 1.880 125 W CB -0.034 29.375 29.460 -0.084 0.000 0.615 125 W HN 0.044 nan 8.180 nan 0.000 1.044 126 N N 1.743 120.478 118.700 0.059 0.000 2.142 126 N HA -0.108 4.632 4.740 -0.000 0.000 0.186 126 N C 1.669 177.055 175.510 -0.208 0.000 1.023 126 N CA 2.156 55.139 53.050 -0.112 0.000 0.852 126 N CB -0.659 37.786 38.487 -0.069 0.000 0.998 126 N HN 0.242 nan 8.380 nan 0.000 0.424 127 I N 1.563 122.061 120.570 -0.121 0.000 2.193 127 I HA -0.116 4.054 4.170 -0.000 0.000 0.240 127 I C -0.674 175.407 176.117 -0.060 0.000 1.084 127 I CA 0.876 62.125 61.300 -0.086 0.000 1.365 127 I CB -1.227 36.810 38.000 0.062 0.000 1.064 127 I HN 0.098 nan 8.210 nan 0.000 0.410 128 P HA -0.175 nan 4.420 nan 0.000 0.215 128 P C 1.821 178.982 177.300 -0.231 0.000 1.157 128 P CA 1.752 64.673 63.100 -0.298 0.000 0.868 128 P CB -0.085 30.925 31.700 -1.150 0.000 0.788 129 I N -0.072 120.232 120.570 -0.444 0.000 2.286 129 I HA -0.064 4.106 4.170 -0.000 0.000 0.245 129 I C 2.712 178.619 176.117 -0.349 0.000 1.104 129 I CA 1.775 62.770 61.300 -0.510 0.000 1.397 129 I CB -2.232 35.181 38.000 -0.979 0.000 1.072 129 I HN 0.019 nan 8.210 nan 0.000 0.417 130 G N 0.281 108.903 108.800 -0.297 0.000 2.448 130 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 130 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 130 G C 1.674 176.505 174.900 -0.115 0.000 1.127 130 G CA 1.218 46.200 45.100 -0.197 0.000 0.766 130 G HN 0.314 nan 8.290 nan 0.000 0.552 131 T N 1.301 115.809 114.554 -0.076 0.000 2.737 131 T HA -0.014 4.336 4.350 -0.000 0.000 0.265 131 T C 2.399 177.083 174.700 -0.027 0.000 1.038 131 T CA 0.782 62.870 62.100 -0.020 0.000 1.144 131 T CB -0.183 68.745 68.868 0.099 0.000 0.866 131 T HN 0.162 nan 8.240 nan 0.000 0.434 132 L N 0.187 121.372 121.223 -0.062 0.000 2.141 132 L HA 0.017 4.357 4.340 -0.000 0.000 0.209 132 L C 2.386 179.150 176.870 -0.178 0.000 1.094 132 L CA 0.968 55.709 54.840 -0.166 0.000 0.763 132 L CB -0.544 41.320 42.059 -0.326 0.000 0.908 132 L HN 0.278 nan 8.230 nan 0.000 0.437 133 I N -0.842 119.646 120.570 -0.137 0.000 2.163 133 I HA -0.312 3.858 4.170 -0.000 0.000 0.240 133 I C 2.618 178.729 176.117 -0.011 0.000 1.081 133 I CA 1.299 62.560 61.300 -0.064 0.000 1.353 133 I CB -0.404 37.596 38.000 -0.001 0.000 1.054 133 I HN 0.267 nan 8.210 nan 0.000 0.407 134 H N 1.549 120.572 119.070 -0.079 0.000 2.353 134 H HA -0.127 4.428 4.556 -0.000 0.000 0.298 134 H C 2.112 177.414 175.328 -0.043 0.000 1.103 134 H CA 1.769 57.782 56.048 -0.059 0.000 1.293 134 H CB 0.049 29.755 29.762 -0.094 0.000 1.372 134 H HN 0.090 nan 8.280 nan 0.000 0.501 135 R N -0.791 119.681 120.500 -0.048 0.000 2.323 135 R HA 0.077 4.417 4.340 -0.000 0.000 0.198 135 R C 1.087 177.334 176.300 -0.089 0.000 0.988 135 R CA 0.560 56.612 56.100 -0.080 0.000 1.041 135 R CB 0.338 30.619 30.300 -0.032 0.000 0.926 135 R HN 0.612 nan 8.270 nan 0.000 0.476 136 G N -0.066 108.679 108.800 -0.093 0.000 2.159 136 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.256 136 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.256 136 G C 0.862 175.726 174.900 -0.061 0.000 0.977 136 G CA 0.331 45.389 45.100 -0.069 0.000 0.652 136 G HN 0.449 nan 8.290 nan 0.000 0.531 137 A N -0.764 121.995 122.820 -0.101 0.000 1.968 137 A HA 0.559 4.879 4.320 -0.000 0.000 0.217 137 A C 1.157 178.605 177.584 -0.226 0.000 1.169 137 A CA 1.257 53.222 52.037 -0.119 0.000 0.638 137 A CB 0.104 18.976 19.000 -0.214 0.000 0.812 137 A HN 0.764 nan 8.150 nan 0.000 0.446 138 I N 0.021 120.414 120.570 -0.295 0.000 2.433 138 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 138 I C -0.741 175.334 176.117 -0.069 0.000 1.001 138 I CA -0.444 60.706 61.300 -0.250 0.000 1.119 138 I CB 1.974 39.736 38.000 -0.397 0.000 1.289 138 I HN 0.119 nan 8.210 nan 0.000 0.438 139 E N 5.132 125.339 120.200 0.011 0.000 2.146 139 E HA 0.336 4.686 4.350 -0.000 0.000 0.282 139 E C -1.696 175.007 176.600 0.172 0.000 0.989 139 E CA -0.341 56.097 56.400 0.062 0.000 0.799 139 E CB 1.257 30.986 29.700 0.049 0.000 1.088 139 E HN 0.402 nan 8.360 nan 0.000 0.397 140 W N 3.618 124.888 121.300 -0.050 0.000 3.326 140 W HA 0.252 4.912 4.660 -0.000 0.000 0.333 140 W C -0.236 176.266 176.519 -0.028 0.000 1.108 140 W CA -0.451 56.873 57.345 -0.035 0.000 1.245 140 W CB 1.166 30.598 29.460 -0.046 0.000 1.331 140 W HN 0.573 nan 8.180 nan 0.000 0.464 141 E N 2.754 122.705 120.200 -0.416 0.000 2.364 141 E HA 0.403 4.753 4.350 -0.000 0.000 0.196 141 E C 0.801 176.954 176.600 -0.746 0.000 0.990 141 E CA 0.702 56.846 56.400 -0.426 0.000 0.886 141 E CB 0.560 30.117 29.700 -0.239 0.000 0.866 141 E HN 0.603 nan 8.360 nan 0.000 0.493 142 G N -0.163 107.858 108.800 -1.299 0.000 2.316 142 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.296 142 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.296 142 G C -0.161 174.273 174.900 -0.777 0.000 1.399 142 G CA -0.623 43.770 45.100 -1.178 0.000 0.833 142 G HN 0.024 nan 8.290 nan 0.000 0.565 143 I N -0.142 120.276 120.570 -0.253 0.000 2.315 143 I HA 0.001 4.171 4.170 -0.000 0.000 0.251 143 I C 1.121 177.282 176.117 0.074 0.000 1.125 143 I CA 1.269 62.650 61.300 0.135 0.000 1.392 143 I CB 0.173 38.264 38.000 0.151 0.000 1.065 143 I HN 0.444 nan 8.210 nan 0.000 0.424 144 E N 0.044 120.230 120.200 -0.023 0.000 1.936 144 E HA 0.263 4.613 4.350 -0.000 0.000 0.267 144 E C -0.042 176.535 176.600 -0.038 0.000 1.076 144 E CA 0.213 56.609 56.400 -0.006 0.000 0.870 144 E CB 0.457 30.144 29.700 -0.021 0.000 1.093 144 E HN 0.351 nan 8.360 nan 0.000 0.411 145 S N 1.198 116.916 115.700 0.030 0.000 5.361 145 S HA 0.302 4.772 4.470 -0.000 0.000 0.140 145 S C 0.348 175.038 174.600 0.150 0.000 1.100 145 S CA -0.161 58.081 58.200 0.071 0.000 1.373 145 S CB 0.048 63.298 63.200 0.083 0.000 1.803 145 S HN 0.681 nan 8.310 nan 0.000 0.495 146 G N 1.565 110.505 108.800 0.233 0.000 2.302 146 G HA2 0.271 4.231 3.960 -0.000 0.000 0.276 146 G HA3 0.271 4.231 3.960 -0.000 0.000 0.276 146 G C -0.663 174.444 174.900 0.345 0.000 1.316 146 G CA -0.048 45.181 45.100 0.216 0.000 0.988 146 G HN 0.791 nan 8.290 nan 0.000 0.479 147 S N -1.140 114.676 115.700 0.192 0.000 2.568 147 S HA 0.276 4.746 4.470 -0.000 0.000 0.282 147 S C 1.850 176.423 174.600 -0.046 0.000 1.338 147 S CA 0.306 58.567 58.200 0.101 0.000 1.045 147 S CB 1.072 64.296 63.200 0.041 0.000 0.873 147 S HN 1.423 nan 8.310 nan 0.000 0.516 148 V N 4.537 124.216 119.914 -0.392 0.000 2.720 148 V HA -0.116 4.004 4.120 -0.000 0.000 0.256 148 V C 2.231 178.194 176.094 -0.218 0.000 1.082 148 V CA 1.854 63.684 62.300 -0.783 0.000 1.101 148 V CB -1.048 30.276 31.823 -0.832 0.000 0.693 148 V HN 0.861 nan 8.190 nan 0.000 0.479 149 E N 0.101 120.296 120.200 -0.008 0.000 2.118 149 E HA -0.280 4.070 4.350 -0.000 0.000 0.195 149 E C 2.333 178.967 176.600 0.056 0.000 0.992 149 E CA 1.436 57.888 56.400 0.086 0.000 0.804 149 E CB -0.157 29.561 29.700 0.029 0.000 0.741 149 E HN 0.699 nan 8.360 nan 0.000 0.458 150 Q N -0.004 119.815 119.800 0.031 0.000 2.079 150 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 150 Q C 2.278 178.312 176.000 0.056 0.000 0.974 150 Q CA 1.111 56.948 55.803 0.056 0.000 0.840 150 Q CB -0.098 28.687 28.738 0.078 0.000 0.898 150 Q HN 0.231 nan 8.270 nan 0.000 0.430 151 A N 0.461 123.293 122.820 0.020 0.000 1.902 151 A HA -0.127 4.192 4.320 -0.000 0.000 0.217 151 A C 2.294 179.880 177.584 0.003 0.000 1.181 151 A CA 1.267 53.318 52.037 0.022 0.000 0.623 151 A CB -0.655 18.326 19.000 -0.031 0.000 0.818 151 A HN 0.207 nan 8.150 nan 0.000 0.443 152 V N -0.232 119.669 119.914 -0.022 0.000 2.594 152 V HA -0.191 3.929 4.120 -0.000 0.000 0.253 152 V C 2.827 179.015 176.094 0.156 0.000 1.069 152 V CA 1.683 64.007 62.300 0.040 0.000 1.082 152 V CB -0.970 30.891 31.823 0.063 0.000 0.680 152 V HN 0.600 nan 8.190 nan 0.000 0.469 153 A N -0.503 122.396 122.820 0.131 0.000 2.167 153 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 153 A C 2.067 179.713 177.584 0.102 0.000 1.151 153 A CA 0.841 52.959 52.037 0.135 0.000 0.735 153 A CB -0.250 18.812 19.000 0.103 0.000 0.802 153 A HN 0.552 nan 8.150 nan 0.000 0.467 154 K N -2.097 118.357 120.400 0.091 0.000 2.404 154 K HA 0.209 4.529 4.320 -0.000 0.000 0.194 154 K C 0.881 177.524 176.600 0.071 0.000 1.023 154 K CA 0.241 56.571 56.287 0.072 0.000 1.094 154 K CB 0.067 32.611 32.500 0.073 0.000 0.841 154 K HN 0.507 nan 8.250 nan 0.000 0.523 155 F N -0.009 119.873 119.950 -0.112 0.000 2.479 155 F HA 0.279 4.806 4.527 -0.000 0.000 0.280 155 F C 0.059 175.682 175.800 -0.295 0.000 0.982 155 F CA -0.349 57.494 58.000 -0.263 0.000 1.276 155 F CB 0.511 39.243 39.000 -0.446 0.000 1.137 155 F HN -0.278 nan 8.300 nan 0.000 0.660 156 F N 1.007 121.030 119.950 0.121 0.000 2.377 156 F HA 0.241 4.768 4.527 -0.000 0.000 0.328 156 F C 1.765 177.571 175.800 0.010 0.000 1.094 156 F CA -0.192 57.830 58.000 0.036 0.000 1.093 156 F CB 1.094 40.207 39.000 0.189 0.000 1.214 156 F HN -0.009 nan 8.300 nan 0.000 0.518 157 S N 0.707 116.511 115.700 0.173 0.000 2.414 157 S HA 0.492 4.962 4.470 -0.000 0.000 0.227 157 S C 0.522 175.187 174.600 0.108 0.000 1.022 157 S CA 0.451 58.703 58.200 0.087 0.000 0.958 157 S CB -0.097 63.121 63.200 0.030 0.000 0.797 157 S HN 0.777 nan 8.310 nan 0.000 0.493 158 A N -0.124 122.776 122.820 0.134 0.000 2.604 158 A HA 0.772 5.092 4.320 -0.000 0.000 0.295 158 A C -0.705 176.953 177.584 0.123 0.000 1.067 158 A CA -0.634 51.471 52.037 0.114 0.000 0.683 158 A CB 1.339 20.381 19.000 0.070 0.000 1.281 158 A HN 0.242 nan 8.150 nan 0.000 0.407 159 S N -1.089 114.684 115.700 0.121 0.000 2.671 159 S HA 0.675 5.145 4.470 -0.000 0.000 0.277 159 S C -1.290 173.380 174.600 0.116 0.000 1.165 159 S CA -0.412 57.864 58.200 0.125 0.000 0.822 159 S CB 1.595 64.914 63.200 0.197 0.000 1.150 159 S HN 1.624 nan 8.310 nan 0.000 0.479 160 c N 2.458 121.141 118.600 0.139 0.000 2.316 160 c HA 0.776 5.346 4.570 -0.000 0.000 0.324 160 c C -1.007 173.175 174.090 0.152 0.000 1.226 160 c CA -0.164 56.248 56.329 0.139 0.000 1.450 160 c CB -1.128 41.494 42.510 0.186 0.000 2.123 160 c HN 0.594 nan 8.230 nan 0.000 0.454 161 V N 8.443 128.398 119.914 0.068 0.000 2.276 161 V HA 0.308 4.428 4.120 -0.000 0.000 0.268 161 V C -2.186 173.862 176.094 -0.077 0.000 1.032 161 V CA -1.353 60.934 62.300 -0.021 0.000 0.810 161 V CB 1.022 32.744 31.823 -0.169 0.000 1.060 161 V HN 0.741 nan 8.190 nan 0.000 0.446 162 P HA 0.123 nan 4.420 nan 0.000 0.257 162 P C 1.117 178.341 177.300 -0.127 0.000 1.162 162 P CA 1.816 64.881 63.100 -0.058 0.000 0.762 162 P CB 0.327 32.011 31.700 -0.027 0.000 0.753 163 G N 2.231 110.957 108.800 -0.122 0.000 2.195 163 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.224 163 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.224 163 G C 0.412 175.202 174.900 -0.184 0.000 0.990 163 G CA -0.125 44.886 45.100 -0.149 0.000 0.639 163 G HN 0.818 nan 8.290 nan 0.000 0.514 164 A N 0.343 123.043 122.820 -0.198 0.000 2.445 164 A HA 0.678 4.998 4.320 -0.000 0.000 0.242 164 A C 1.418 178.933 177.584 -0.116 0.000 1.075 164 A CA 1.742 53.660 52.037 -0.198 0.000 0.777 164 A CB 0.375 19.268 19.000 -0.179 0.000 1.013 164 A HN 1.538 nan 8.150 nan 0.000 0.493 165 T N -1.428 113.068 114.554 -0.097 0.000 2.993 165 T HA 0.186 4.536 4.350 -0.000 0.000 0.260 165 T C 1.080 175.759 174.700 -0.035 0.000 0.939 165 T CA 0.308 62.372 62.100 -0.058 0.000 0.886 165 T CB -0.084 68.751 68.868 -0.055 0.000 1.209 165 T HN 0.370 nan 8.240 nan 0.000 0.518 166 I N 0.912 121.463 120.570 -0.033 0.000 2.556 166 I HA 0.303 4.473 4.170 -0.000 0.000 0.251 166 I C 0.527 176.646 176.117 0.003 0.000 1.105 166 I CA 0.691 61.986 61.300 -0.008 0.000 1.436 166 I CB -0.530 37.470 38.000 0.001 0.000 1.139 166 I HN 0.227 nan 8.210 nan 0.000 0.438 167 E N 1.788 121.989 120.200 0.003 0.000 2.155 167 E HA 0.193 4.543 4.350 -0.000 0.000 0.264 167 E C 0.502 177.112 176.600 0.017 0.000 0.886 167 E CA -0.194 56.218 56.400 0.020 0.000 0.752 167 E CB 2.273 31.998 29.700 0.041 0.000 1.133 167 E HN 0.198 nan 8.360 nan 0.000 0.414 168 Q N 2.949 122.760 119.800 0.018 0.000 2.124 168 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 168 Q C 1.062 177.079 176.000 0.028 0.000 0.977 168 Q CA 1.534 57.347 55.803 0.017 0.000 0.850 168 Q CB 0.236 28.983 28.738 0.015 0.000 0.901 168 Q HN 0.328 nan 8.270 nan 0.000 0.429 169 K N 0.013 120.439 120.400 0.043 0.000 2.211 169 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 169 K C 1.846 178.490 176.600 0.074 0.000 1.047 169 K CA 0.888 57.211 56.287 0.060 0.000 0.935 169 K CB -0.006 32.540 32.500 0.076 0.000 0.728 169 K HN 0.293 nan 8.250 nan 0.000 0.452 170 L N -0.105 121.158 121.223 0.067 0.000 2.465 170 L HA -0.155 4.185 4.340 -0.000 0.000 0.224 170 L C 1.538 178.434 176.870 0.043 0.000 1.145 170 L CA 0.629 55.509 54.840 0.067 0.000 0.834 170 L CB -0.231 41.848 42.059 0.035 0.000 0.944 170 L HN 0.321 nan 8.230 nan 0.000 0.451 171 c N -1.688 116.931 118.600 0.032 0.000 3.070 171 c HA 0.085 4.655 4.570 -0.000 0.000 0.280 171 c C 2.640 176.755 174.090 0.041 0.000 1.264 171 c CA -0.507 55.838 56.329 0.027 0.000 1.690 171 c CB -0.244 42.267 42.510 0.003 0.000 2.049 171 c HN 0.436 nan 8.230 nan 0.000 0.636 172 R N 1.187 121.715 120.500 0.047 0.000 2.127 172 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 172 R C 1.555 177.889 176.300 0.058 0.000 1.134 172 R CA 1.360 57.487 56.100 0.045 0.000 0.975 172 R CB -0.014 30.312 30.300 0.045 0.000 0.865 172 R HN 0.456 nan 8.270 nan 0.000 0.447 173 Q N -0.381 119.467 119.800 0.080 0.000 2.403 173 Q HA 0.053 4.393 4.340 -0.000 0.000 0.203 173 Q C 0.337 176.450 176.000 0.188 0.000 0.932 173 Q CA 0.112 55.978 55.803 0.104 0.000 0.945 173 Q CB 0.047 28.833 28.738 0.080 0.000 1.045 173 Q HN 0.286 nan 8.270 nan 0.000 0.511 174 c N 2.211 120.902 118.600 0.152 0.000 2.605 174 c HA 0.244 4.814 4.570 -0.000 0.000 0.404 174 c C 1.013 175.074 174.090 -0.049 0.000 1.284 174 c CA -0.824 55.601 56.329 0.161 0.000 2.199 174 c CB 0.105 42.659 42.510 0.073 0.000 2.647 174 c HN 0.316 nan 8.230 nan 0.000 0.604 175 K N 1.701 121.828 120.400 -0.456 0.000 2.144 175 K HA 0.609 4.929 4.320 -0.000 0.000 0.270 175 K C 0.219 176.626 176.600 -0.320 0.000 1.005 175 K CA 0.500 56.499 56.287 -0.480 0.000 0.932 175 K CB 0.640 32.592 32.500 -0.915 0.000 1.021 175 K HN 1.124 nan 8.250 nan 0.000 0.462 176 G N 2.269 110.952 108.800 -0.196 0.000 2.355 176 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.619 176 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.619 176 G C -1.558 173.289 174.900 -0.088 0.000 1.337 176 G CA -0.497 44.520 45.100 -0.138 0.000 0.993 176 G HN 0.898 nan 8.290 nan 0.000 0.599 177 D N 0.058 120.417 120.400 -0.068 0.000 2.377 177 D HA 0.524 5.164 4.640 -0.000 0.000 0.245 177 D C -1.431 174.843 176.300 -0.043 0.000 1.196 177 D CA -1.144 52.826 54.000 -0.049 0.000 0.962 177 D CB 0.932 41.708 40.800 -0.041 0.000 1.127 177 D HN 0.199 nan 8.370 nan 0.000 0.471 178 P HA -0.148 nan 4.420 nan 0.000 0.218 178 P C 0.828 178.112 177.300 -0.027 0.000 1.148 178 P CA 1.353 64.436 63.100 -0.027 0.000 0.822 178 P CB 0.120 31.808 31.700 -0.020 0.000 0.784 179 K N -0.986 119.397 120.400 -0.028 0.000 2.097 179 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 179 K C 1.707 178.288 176.600 -0.032 0.000 1.050 179 K CA 1.952 58.223 56.287 -0.027 0.000 0.938 179 K CB -0.683 31.802 32.500 -0.025 0.000 0.718 179 K HN 0.287 nan 8.250 nan 0.000 0.442 180 T N -2.152 112.378 114.554 -0.039 0.000 3.040 180 T HA 0.122 4.472 4.350 -0.000 0.000 0.266 180 T C 1.234 175.902 174.700 -0.054 0.000 1.005 180 T CA -0.454 61.619 62.100 -0.044 0.000 0.906 180 T CB 0.137 68.978 68.868 -0.045 0.000 1.082 180 T HN 0.156 nan 8.240 nan 0.000 0.531 181 K N 0.381 120.747 120.400 -0.058 0.000 2.211 181 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 181 K C 1.525 178.097 176.600 -0.047 0.000 1.047 181 K CA 1.132 57.376 56.287 -0.071 0.000 0.935 181 K CB -0.566 31.895 32.500 -0.066 0.000 0.728 181 K HN 0.378 nan 8.250 nan 0.000 0.452 182 c N 1.572 120.150 118.600 -0.036 0.000 2.760 182 c HA 0.536 5.106 4.570 -0.000 0.000 0.293 182 c C 0.750 174.815 174.090 -0.043 0.000 1.383 182 c CA -0.853 55.458 56.329 -0.031 0.000 1.771 182 c CB -1.256 41.237 42.510 -0.029 0.000 2.353 182 c HN 0.539 nan 8.230 nan 0.000 0.578 183 A N 0.475 123.270 122.820 -0.042 0.000 2.313 183 A HA 0.504 4.824 4.320 -0.000 0.000 0.261 183 A C 1.119 178.675 177.584 -0.046 0.000 1.090 183 A CA -0.182 51.829 52.037 -0.044 0.000 0.807 183 A CB 0.404 19.380 19.000 -0.040 0.000 1.055 183 A HN 0.589 nan 8.150 nan 0.000 0.492 184 R N 0.125 120.595 120.500 -0.050 0.000 2.237 184 R HA -0.100 4.240 4.340 -0.000 0.000 0.219 184 R C 0.378 176.653 176.300 -0.042 0.000 1.080 184 R CA 1.712 57.780 56.100 -0.054 0.000 0.995 184 R CB -0.292 29.974 30.300 -0.057 0.000 0.875 184 R HN 0.872 nan 8.270 nan 0.000 0.462 185 N N -0.715 117.964 118.700 -0.035 0.000 2.275 185 N HA 0.242 4.982 4.740 -0.000 0.000 0.236 185 N C -0.364 175.130 175.510 -0.027 0.000 1.154 185 N CA -0.037 52.996 53.050 -0.029 0.000 0.866 185 N CB 0.655 39.125 38.487 -0.027 0.000 1.093 185 N HN 0.051 nan 8.380 nan 0.000 0.515 186 A N 1.389 124.192 122.820 -0.028 0.000 2.536 186 A HA 0.155 4.475 4.320 -0.000 0.000 0.234 186 A C -0.838 176.726 177.584 -0.034 0.000 1.076 186 A CA -0.671 51.344 52.037 -0.038 0.000 0.769 186 A CB -0.109 18.872 19.000 -0.031 0.000 1.020 186 A HN 0.140 nan 8.150 nan 0.000 0.508 187 P HA -0.195 nan 4.420 nan 0.000 0.220 187 P C 0.305 177.631 177.300 0.043 0.000 1.155 187 P CA 1.748 64.776 63.100 -0.119 0.000 0.880 187 P CB -0.062 31.452 31.700 -0.311 0.000 0.790 188 Y N -1.176 119.125 120.300 0.003 0.000 2.571 188 Y HA 0.213 4.763 4.550 -0.000 0.000 0.275 188 Y C 1.298 177.204 175.900 0.010 0.000 1.179 188 Y CA -1.071 57.041 58.100 0.018 0.000 1.242 188 Y CB -1.194 37.274 38.460 0.013 0.000 1.126 188 Y HN -0.044 nan 8.280 nan 0.000 0.524 189 S N -1.015 114.762 115.700 0.128 0.000 2.669 189 S HA 0.731 5.201 4.470 -0.000 0.000 0.270 189 S C 0.784 175.395 174.600 0.019 0.000 1.225 189 S CA -0.060 58.169 58.200 0.047 0.000 0.991 189 S CB 1.575 64.776 63.200 0.001 0.000 0.987 189 S HN 0.660 nan 8.310 nan 0.000 0.552 190 G N 0.327 109.087 108.800 -0.066 0.000 2.855 190 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.352 190 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.352 190 G C -0.100 174.722 174.900 -0.130 0.000 1.415 190 G CA 0.274 45.275 45.100 -0.166 0.000 0.871 190 G HN 0.793 nan 8.290 nan 0.000 0.543 191 Y N 1.041 121.327 120.300 -0.023 0.000 2.133 191 Y HA -0.061 4.489 4.550 0.000 0.000 0.287 191 Y C 3.406 179.293 175.900 -0.022 0.000 1.134 191 Y CA 2.580 60.646 58.100 -0.056 0.000 1.133 191 Y CB -0.855 37.522 38.460 -0.139 0.000 0.987 191 Y HN 0.860 nan 8.280 nan 0.000 0.502 192 S N -0.516 115.287 115.700 0.171 0.000 2.382 192 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 192 S C 2.369 177.138 174.600 0.282 0.000 1.027 192 S CA 1.123 59.433 58.200 0.183 0.000 0.991 192 S CB -1.257 62.066 63.200 0.204 0.000 0.823 192 S HN 0.447 nan 8.310 nan 0.000 0.469 193 G N 1.468 110.403 108.800 0.225 0.000 2.421 193 G HA2 0.075 4.035 3.960 -0.000 0.000 0.216 193 G HA3 0.075 4.035 3.960 -0.000 0.000 0.216 193 G C 1.696 176.655 174.900 0.098 0.000 1.171 193 G CA 0.795 46.045 45.100 0.251 0.000 0.775 193 G HN 0.818 nan 8.290 nan 0.000 0.543 194 A N 0.033 122.871 122.820 0.030 0.000 2.015 194 A HA 0.154 4.474 4.320 -0.000 0.000 0.219 194 A C 2.108 179.601 177.584 -0.151 0.000 1.163 194 A CA 1.373 53.361 52.037 -0.082 0.000 0.646 194 A CB -0.438 18.550 19.000 -0.020 0.000 0.806 194 A HN 0.398 nan 8.150 nan 0.000 0.448 195 F N 0.396 120.216 119.950 -0.217 0.000 2.163 195 F HA -0.102 4.425 4.527 -0.000 0.000 0.297 195 F C 2.117 177.690 175.800 -0.377 0.000 1.094 195 F CA 2.008 59.806 58.000 -0.337 0.000 1.290 195 F CB -0.460 38.287 39.000 -0.422 0.000 1.017 195 F HN 0.399 nan 8.300 nan 0.000 0.483 196 H N -1.887 117.022 119.070 -0.269 0.000 2.428 196 H HA -0.134 4.422 4.556 -0.000 0.000 0.296 196 H C 2.530 177.589 175.328 -0.450 0.000 1.062 196 H CA 1.470 57.346 56.048 -0.285 0.000 1.350 196 H CB -0.683 29.101 29.762 0.036 0.000 1.403 196 H HN 0.455 nan 8.280 nan 0.000 0.533 197 c N 0.415 118.569 118.600 -0.743 0.000 2.413 197 c HA -0.152 4.418 4.570 -0.000 0.000 0.276 197 c C 2.617 176.396 174.090 -0.519 0.000 1.248 197 c CA 1.143 56.823 56.329 -1.080 0.000 1.742 197 c CB -1.146 40.707 42.510 -1.096 0.000 2.017 197 c HN 0.587 nan 8.230 nan 0.000 0.481 198 L N 1.587 122.529 121.223 -0.469 0.000 2.027 198 L HA -0.050 4.290 4.340 -0.000 0.000 0.206 198 L C 2.622 179.314 176.870 -0.296 0.000 1.074 198 L CA 2.395 57.028 54.840 -0.346 0.000 0.745 198 L CB -1.095 40.759 42.059 -0.342 0.000 0.898 198 L HN 0.382 nan 8.230 nan 0.000 0.433 199 K N -0.550 119.571 120.400 -0.464 0.000 2.044 199 K HA -0.224 4.096 4.320 -0.000 0.000 0.210 199 K C 1.124 177.651 176.600 -0.123 0.000 1.049 199 K CA 2.007 58.118 56.287 -0.293 0.000 0.927 199 K CB -0.275 31.968 32.500 -0.427 0.000 0.713 199 K HN 0.435 nan 8.250 nan 0.000 0.443 200 D N -0.749 119.588 120.400 -0.106 0.000 2.352 200 D HA 0.040 4.680 4.640 -0.000 0.000 0.232 200 D C 0.897 177.182 176.300 -0.024 0.000 1.055 200 D CA 0.957 54.947 54.000 -0.016 0.000 0.891 200 D CB 0.286 41.130 40.800 0.075 0.000 0.897 200 D HN 0.559 nan 8.370 nan 0.000 0.529 201 G N 1.491 110.253 108.800 -0.064 0.000 2.155 201 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.257 201 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.257 201 G C 1.249 176.125 174.900 -0.039 0.000 0.983 201 G CA 0.164 45.237 45.100 -0.045 0.000 0.676 201 G HN 0.197 nan 8.290 nan 0.000 0.528 202 K N 0.272 120.639 120.400 -0.055 0.000 2.432 202 K HA 0.244 4.564 4.320 -0.000 0.000 0.196 202 K C 1.366 177.928 176.600 -0.062 0.000 1.038 202 K CA 1.072 57.343 56.287 -0.026 0.000 0.986 202 K CB 0.227 32.746 32.500 0.031 0.000 0.782 202 K HN 0.908 nan 8.250 nan 0.000 0.485 203 G N -0.037 108.697 108.800 -0.110 0.000 2.704 203 G HA2 0.253 4.213 3.960 -0.000 0.000 0.293 203 G HA3 0.253 4.213 3.960 -0.000 0.000 0.293 203 G C -0.606 174.231 174.900 -0.106 0.000 1.421 203 G CA -0.541 44.487 45.100 -0.121 0.000 0.870 203 G HN -0.202 nan 8.290 nan 0.000 0.492 204 D N -0.927 119.417 120.400 -0.094 0.000 2.271 204 D HA 0.046 4.686 4.640 -0.000 0.000 0.206 204 D C 0.962 177.287 176.300 0.042 0.000 0.967 204 D CA 1.126 55.124 54.000 -0.004 0.000 0.867 204 D CB 0.876 41.626 40.800 -0.083 0.000 0.960 204 D HN 0.203 nan 8.370 nan 0.000 0.509 205 V N 0.103 119.929 119.914 -0.146 0.000 2.656 205 V HA 0.735 4.855 4.120 -0.000 0.000 0.307 205 V C -0.438 175.320 176.094 -0.559 0.000 1.051 205 V CA -1.375 60.727 62.300 -0.329 0.000 0.893 205 V CB 1.933 33.413 31.823 -0.571 0.000 0.999 205 V HN 0.017 nan 8.190 nan 0.000 0.426 206 A N 3.335 125.821 122.820 -0.557 0.000 2.318 206 A HA 0.866 5.186 4.320 -0.000 0.000 0.317 206 A C -1.048 176.166 177.584 -0.618 0.000 1.159 206 A CA -0.346 51.393 52.037 -0.497 0.000 0.799 206 A CB 0.493 19.338 19.000 -0.258 0.000 1.194 206 A HN 0.647 nan 8.150 nan 0.000 0.479 207 F N 3.225 123.000 119.950 -0.291 0.000 2.368 207 F HA 0.432 4.959 4.527 0.000 0.000 0.362 207 F C 0.845 176.598 175.800 -0.078 0.000 1.137 207 F CA 0.043 57.895 58.000 -0.247 0.000 1.161 207 F CB 0.842 39.657 39.000 -0.309 0.000 1.265 207 F HN 0.526 nan 8.300 nan 0.000 0.530 208 V N 0.335 120.304 119.914 0.092 0.000 3.426 208 V HA 0.686 4.806 4.120 -0.000 0.000 0.305 208 V C -0.721 175.443 176.094 0.116 0.000 1.350 208 V CA -1.280 61.116 62.300 0.161 0.000 1.013 208 V CB 1.797 33.664 31.823 0.074 0.000 1.191 208 V HN 0.447 nan 8.190 nan 0.000 0.479 209 K N -1.014 119.333 120.400 -0.088 0.000 2.306 209 K HA 0.511 4.831 4.320 -0.000 0.000 0.236 209 K C 0.855 177.348 176.600 -0.178 0.000 1.013 209 K CA 0.061 56.264 56.287 -0.141 0.000 0.857 209 K CB 1.372 33.516 32.500 -0.593 0.000 1.214 209 K HN 0.943 nan 8.250 nan 0.000 0.449 210 H N -1.240 117.755 119.070 -0.124 0.000 2.518 210 H HA -0.117 4.439 4.556 -0.000 0.000 0.292 210 H C 0.950 176.063 175.328 -0.358 0.000 1.068 210 H CA 1.925 57.824 56.048 -0.247 0.000 1.275 210 H CB -0.299 29.199 29.762 -0.440 0.000 1.375 210 H HN 0.754 nan 8.280 nan 0.000 0.563 211 T N -4.365 109.686 114.554 -0.839 0.000 3.044 211 T HA 0.069 4.419 4.350 -0.000 0.000 0.250 211 T C 1.680 176.080 174.700 -0.500 0.000 1.081 211 T CA 0.383 62.079 62.100 -0.673 0.000 1.040 211 T CB -0.228 68.208 68.868 -0.720 0.000 0.962 211 T HN 0.341 nan 8.240 nan 0.000 0.506 212 T N 2.419 116.680 114.554 -0.489 0.000 2.720 212 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 212 T C 2.035 176.373 174.700 -0.603 0.000 1.037 212 T CA 1.357 63.176 62.100 -0.467 0.000 1.144 212 T CB -0.538 68.117 68.868 -0.355 0.000 0.864 212 T HN 0.253 nan 8.240 nan 0.000 0.444 213 V N 2.212 121.767 119.914 -0.598 0.000 2.307 213 V HA -0.130 3.990 4.120 -0.000 0.000 0.245 213 V C 2.541 178.332 176.094 -0.505 0.000 1.045 213 V CA 1.343 63.188 62.300 -0.759 0.000 1.024 213 V CB -0.546 30.976 31.823 -0.501 0.000 0.651 213 V HN 0.471 nan 8.190 nan 0.000 0.449 214 N N -0.026 118.474 118.700 -0.332 0.000 2.272 214 N HA -0.183 4.557 4.740 -0.000 0.000 0.185 214 N C 1.839 177.209 175.510 -0.234 0.000 1.014 214 N CA 1.437 54.349 53.050 -0.230 0.000 0.870 214 N CB 0.001 38.385 38.487 -0.172 0.000 0.975 214 N HN 0.630 nan 8.380 nan 0.000 0.433 215 E N -0.063 119.961 120.200 -0.294 0.000 2.076 215 E HA 0.023 4.373 4.350 -0.000 0.000 0.190 215 E C 1.323 177.795 176.600 -0.214 0.000 0.979 215 E CA 0.577 56.834 56.400 -0.239 0.000 0.807 215 E CB 0.115 29.662 29.700 -0.255 0.000 0.761 215 E HN 0.366 nan 8.360 nan 0.000 0.454 216 N N -0.334 118.168 118.700 -0.330 0.000 2.409 216 N HA 0.051 4.791 4.740 -0.000 0.000 0.174 216 N C 0.198 175.593 175.510 -0.192 0.000 1.037 216 N CA 0.539 53.428 53.050 -0.267 0.000 0.898 216 N CB 1.006 39.218 38.487 -0.459 0.000 1.010 216 N HN -0.051 nan 8.380 nan 0.000 0.445 217 A N 1.382 124.026 122.820 -0.294 0.000 3.365 217 A HA 0.300 4.620 4.320 -0.000 0.000 0.258 217 A C -1.818 175.717 177.584 -0.082 0.000 0.964 217 A CA -0.866 51.105 52.037 -0.109 0.000 0.988 217 A CB 0.649 19.626 19.000 -0.039 0.000 1.193 217 A HN -0.079 nan 8.150 nan 0.000 0.508 218 P HA -0.187 nan 4.420 nan 0.000 0.216 218 P C 0.539 177.836 177.300 -0.005 0.000 1.150 218 P CA 1.745 64.813 63.100 -0.052 0.000 0.837 218 P CB 0.034 31.706 31.700 -0.048 0.000 0.786 219 D N -1.145 119.263 120.400 0.014 0.000 2.363 219 D HA -0.097 4.543 4.640 -0.000 0.000 0.226 219 D C 1.234 177.570 176.300 0.061 0.000 1.020 219 D CA 0.525 54.544 54.000 0.033 0.000 0.892 219 D CB -0.631 40.189 40.800 0.032 0.000 0.900 219 D HN 0.279 nan 8.370 nan 0.000 0.531 220 Q N -0.824 119.034 119.800 0.095 0.000 2.023 220 Q HA 0.203 4.543 4.340 -0.000 0.000 0.221 220 Q C 0.917 177.066 176.000 0.249 0.000 0.806 220 Q CA -0.255 55.645 55.803 0.161 0.000 1.052 220 Q CB 0.705 29.585 28.738 0.237 0.000 1.229 220 Q HN 0.046 nan 8.270 nan 0.000 0.440 221 K N 0.400 120.901 120.400 0.168 0.000 2.103 221 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 221 K C 0.606 177.322 176.600 0.193 0.000 1.048 221 K CA 1.304 57.704 56.287 0.188 0.000 0.930 221 K CB 0.149 32.700 32.500 0.084 0.000 0.716 221 K HN 0.183 nan 8.250 nan 0.000 0.444 222 D N 0.795 121.253 120.400 0.097 0.000 2.349 222 D HA -0.049 4.591 4.640 -0.000 0.000 0.224 222 D C 0.845 177.128 176.300 -0.028 0.000 1.029 222 D CA 0.588 54.612 54.000 0.041 0.000 0.879 222 D CB 0.198 41.011 40.800 0.021 0.000 0.906 222 D HN 0.323 nan 8.370 nan 0.000 0.528 223 E N -0.555 119.583 120.200 -0.103 0.000 2.481 223 E HA -0.026 4.324 4.350 -0.000 0.000 0.195 223 E C -0.237 175.990 176.600 -0.622 0.000 1.047 223 E CA 0.335 56.511 56.400 -0.374 0.000 0.867 223 E CB 0.361 29.748 29.700 -0.522 0.000 0.858 223 E HN 0.299 nan 8.360 nan 0.000 0.513 224 Y N 0.081 120.395 120.300 0.024 0.000 2.562 224 Y HA 0.433 4.983 4.550 0.000 0.000 0.343 224 Y C 0.252 176.156 175.900 0.007 0.000 1.025 224 Y CA -0.963 57.152 58.100 0.025 0.000 1.082 224 Y CB 1.719 40.220 38.460 0.069 0.000 1.264 224 Y HN -0.230 nan 8.280 nan 0.000 0.478 225 E N 0.824 121.116 120.200 0.153 0.000 2.456 225 E HA 0.626 4.976 4.350 -0.000 0.000 0.276 225 E C -1.706 174.939 176.600 0.076 0.000 0.981 225 E CA -1.017 55.429 56.400 0.077 0.000 0.814 225 E CB 2.811 32.516 29.700 0.008 0.000 1.382 225 E HN 0.393 nan 8.360 nan 0.000 0.459 226 L N 1.477 122.741 121.223 0.067 0.000 2.334 226 L HA 0.463 4.803 4.340 -0.000 0.000 0.276 226 L C -0.604 176.322 176.870 0.092 0.000 1.014 226 L CA -0.808 54.085 54.840 0.088 0.000 0.815 226 L CB 1.135 43.268 42.059 0.123 0.000 1.268 226 L HN 0.299 nan 8.230 nan 0.000 0.428 227 L N 2.504 123.812 121.223 0.141 0.000 2.260 227 L HA 0.330 4.670 4.340 -0.000 0.000 0.289 227 L C -0.574 176.517 176.870 0.370 0.000 1.057 227 L CA -0.331 54.636 54.840 0.212 0.000 0.811 227 L CB 1.031 43.256 42.059 0.276 0.000 1.184 227 L HN 0.746 nan 8.230 nan 0.000 0.429 228 c N 4.042 122.776 118.600 0.222 0.000 2.370 228 c HA 0.232 4.802 4.570 -0.000 0.000 0.354 228 c C 1.818 175.930 174.090 0.037 0.000 1.218 228 c CA -0.833 55.590 56.329 0.158 0.000 2.154 228 c CB 1.084 43.643 42.510 0.082 0.000 2.391 228 c HN 0.786 nan 8.230 nan 0.000 0.540 229 L N 1.618 122.756 121.223 -0.142 0.000 2.551 229 L HA -0.067 4.273 4.340 -0.000 0.000 0.228 229 L C 1.564 178.363 176.870 -0.117 0.000 1.153 229 L CA 1.075 55.744 54.840 -0.284 0.000 0.851 229 L CB -0.366 41.431 42.059 -0.436 0.000 0.959 229 L HN 0.816 nan 8.230 nan 0.000 0.451 230 D N -1.520 118.853 120.400 -0.045 0.000 2.340 230 D HA 0.101 4.741 4.640 -0.000 0.000 0.217 230 D C 1.392 177.694 176.300 0.003 0.000 1.081 230 D CA 0.666 54.655 54.000 -0.017 0.000 0.842 230 D CB 0.544 41.340 40.800 -0.007 0.000 0.934 230 D HN 0.154 nan 8.370 nan 0.000 0.511 231 G N 0.111 108.921 108.800 0.017 0.000 2.213 231 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.226 231 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.226 231 G C 0.440 175.359 174.900 0.031 0.000 0.992 231 G CA 0.203 45.323 45.100 0.033 0.000 0.632 231 G HN 0.722 nan 8.290 nan 0.000 0.511 232 S N -0.189 115.527 115.700 0.026 0.000 2.693 232 S HA 0.833 5.303 4.470 -0.000 0.000 0.276 232 S C 0.057 174.671 174.600 0.023 0.000 1.192 232 S CA -0.582 57.630 58.200 0.019 0.000 0.994 232 S CB 1.980 65.188 63.200 0.014 0.000 1.012 232 S HN 0.518 nan 8.310 nan 0.000 0.550 233 R N 0.467 120.970 120.500 0.006 0.000 2.599 233 R HA 0.528 4.868 4.340 -0.000 0.000 0.295 233 R C -0.691 175.615 176.300 0.009 0.000 0.963 233 R CA -0.531 55.569 56.100 0.000 0.000 0.883 233 R CB 1.850 32.124 30.300 -0.042 0.000 1.171 233 R HN 0.708 nan 8.270 nan 0.000 0.450 234 Q N 1.561 121.375 119.800 0.024 0.000 2.484 234 Q HA 0.436 4.776 4.340 -0.000 0.000 0.285 234 Q C -2.541 173.476 176.000 0.029 0.000 1.097 234 Q CA -2.279 53.536 55.803 0.019 0.000 0.802 234 Q CB 2.879 31.628 28.738 0.020 0.000 1.444 234 Q HN 0.291 nan 8.270 nan 0.000 0.429 235 P HA -0.081 nan 4.420 nan 0.000 0.268 235 P C 0.465 177.804 177.300 0.064 0.000 1.208 235 P CA 0.124 63.246 63.100 0.037 0.000 0.777 235 P CB 0.580 32.294 31.700 0.022 0.000 0.875 236 V N 1.703 121.669 119.914 0.087 0.000 2.439 236 V HA -0.242 3.878 4.120 -0.000 0.000 0.253 236 V C 1.347 177.543 176.094 0.169 0.000 1.074 236 V CA 2.070 64.437 62.300 0.113 0.000 1.076 236 V CB -0.818 31.062 31.823 0.094 0.000 0.664 236 V HN 0.616 nan 8.190 nan 0.000 0.461 237 D N -0.406 120.071 120.400 0.128 0.000 2.349 237 D HA -0.017 4.623 4.640 -0.000 0.000 0.224 237 D C 0.935 177.218 176.300 -0.029 0.000 1.029 237 D CA 0.317 54.403 54.000 0.144 0.000 0.879 237 D CB -0.199 40.647 40.800 0.077 0.000 0.906 237 D HN 0.420 nan 8.370 nan 0.000 0.528 238 N N 0.433 119.112 118.700 -0.034 0.000 2.389 238 N HA -0.001 4.739 4.740 -0.000 0.000 0.237 238 N C 0.991 176.394 175.510 -0.178 0.000 1.148 238 N CA -0.166 52.795 53.050 -0.147 0.000 0.854 238 N CB -0.423 38.026 38.487 -0.063 0.000 1.115 238 N HN 0.402 nan 8.380 nan 0.000 0.492 239 Y N -0.477 119.785 120.300 -0.063 0.000 2.352 239 Y HA 0.032 4.582 4.550 -0.000 0.000 0.292 239 Y C 1.558 177.285 175.900 -0.288 0.000 1.136 239 Y CA 0.809 58.844 58.100 -0.108 0.000 1.227 239 Y CB -0.261 38.166 38.460 -0.056 0.000 0.991 239 Y HN -0.091 nan 8.280 nan 0.000 0.545 240 K N 0.361 120.313 120.400 -0.748 0.000 2.211 240 K HA -0.054 4.266 4.320 -0.000 0.000 0.203 240 K C 1.397 177.832 176.600 -0.276 0.000 1.050 240 K CA 1.640 57.580 56.287 -0.577 0.000 0.945 240 K CB -0.204 31.977 32.500 -0.530 0.000 0.732 240 K HN 0.588 nan 8.250 nan 0.000 0.451 241 T N -3.254 111.185 114.554 -0.192 0.000 3.134 241 T HA 0.151 4.501 4.350 -0.000 0.000 0.260 241 T C 0.408 175.093 174.700 -0.024 0.000 1.027 241 T CA -0.543 61.506 62.100 -0.086 0.000 0.913 241 T CB -0.005 68.814 68.868 -0.081 0.000 1.046 241 T HN 0.123 nan 8.240 nan 0.000 0.553 242 c N 3.282 121.886 118.600 0.006 0.000 3.392 242 c HA 0.608 5.178 4.570 -0.000 0.000 0.217 242 c C -0.822 173.384 174.090 0.194 0.000 1.222 242 c CA -0.860 55.525 56.329 0.093 0.000 1.200 242 c CB -1.810 40.749 42.510 0.082 0.000 1.818 242 c HN 0.788 nan 8.230 nan 0.000 0.586 243 N N -0.613 118.228 118.700 0.236 0.000 2.405 243 N HA 0.647 5.387 4.740 -0.000 0.000 0.285 243 N C -0.135 175.673 175.510 0.497 0.000 1.262 243 N CA -0.788 52.492 53.050 0.382 0.000 0.773 243 N CB 0.713 39.394 38.487 0.323 0.000 1.490 243 N HN 0.210 nan 8.380 nan 0.000 0.486 244 W N 0.335 121.752 121.300 0.195 0.000 2.812 244 W HA 0.605 5.265 4.660 -0.000 0.000 0.263 244 W C 0.074 176.681 176.519 0.147 0.000 1.284 244 W CA 0.530 57.971 57.345 0.161 0.000 1.430 244 W CB -0.154 29.405 29.460 0.165 0.000 1.088 244 W HN 0.815 nan 8.180 nan 0.000 0.623 245 A N -0.218 122.847 122.820 0.408 0.000 2.590 245 A HA 0.511 4.831 4.320 -0.000 0.000 0.296 245 A C -1.049 176.712 177.584 0.295 0.000 1.050 245 A CA -0.991 51.228 52.037 0.305 0.000 0.697 245 A CB 0.715 19.877 19.000 0.270 0.000 1.277 245 A HN -0.021 nan 8.150 nan 0.000 0.411 246 R N 1.371 121.989 120.500 0.196 0.000 2.340 246 R HA 0.567 4.907 4.340 -0.000 0.000 0.300 246 R C -1.244 174.946 176.300 -0.184 0.000 1.069 246 R CA -0.191 55.872 56.100 -0.061 0.000 0.984 246 R CB 0.787 31.030 30.300 -0.095 0.000 1.003 246 R HN 0.509 nan 8.270 nan 0.000 0.459 247 V N 4.777 124.464 119.914 -0.378 0.000 2.347 247 V HA 0.354 4.474 4.120 -0.000 0.000 0.280 247 V C 0.445 176.239 176.094 -0.499 0.000 1.021 247 V CA -0.657 61.330 62.300 -0.521 0.000 0.847 247 V CB 0.999 32.357 31.823 -0.775 0.000 0.990 247 V HN 0.988 nan 8.190 nan 0.000 0.444 248 A N 4.514 127.042 122.820 -0.486 0.000 2.386 248 A HA 0.743 5.063 4.320 -0.000 0.000 0.246 248 A C 0.842 178.375 177.584 -0.086 0.000 1.089 248 A CA 0.311 52.134 52.037 -0.358 0.000 0.790 248 A CB 0.314 18.945 19.000 -0.616 0.000 1.042 248 A HN 1.311 nan 8.150 nan 0.000 0.497 249 A N 0.380 123.242 122.820 0.071 0.000 2.448 249 A HA 0.359 4.679 4.320 -0.000 0.000 0.239 249 A C 0.349 178.197 177.584 0.439 0.000 1.080 249 A CA -0.123 52.106 52.037 0.321 0.000 0.779 249 A CB -0.392 18.716 19.000 0.181 0.000 1.026 249 A HN 0.892 nan 8.150 nan 0.000 0.499 250 H N -0.237 119.020 119.070 0.312 0.000 2.815 250 H HA 0.357 4.913 4.556 0.000 0.000 0.350 250 H C 0.446 175.918 175.328 0.240 0.000 1.080 250 H CA 0.506 56.710 56.048 0.260 0.000 1.433 250 H CB 0.709 30.640 29.762 0.281 0.000 1.432 250 H HN 0.803 nan 8.280 nan 0.000 0.592 251 A N 3.148 126.116 122.820 0.246 0.000 2.401 251 A HA 0.401 4.721 4.320 -0.000 0.000 0.310 251 A C -0.541 177.117 177.584 0.123 0.000 1.075 251 A CA -0.733 51.367 52.037 0.104 0.000 0.746 251 A CB 1.307 20.171 19.000 -0.227 0.000 1.277 251 A HN 0.478 nan 8.150 nan 0.000 0.425 252 V N 2.785 122.805 119.914 0.177 0.000 2.439 252 V HA 0.344 4.464 4.120 -0.000 0.000 0.271 252 V C 0.539 176.650 176.094 0.028 0.000 1.040 252 V CA -0.086 62.317 62.300 0.170 0.000 1.002 252 V CB 0.556 32.590 31.823 0.350 0.000 1.000 252 V HN 0.855 nan 8.190 nan 0.000 0.477 253 V N 2.880 122.772 119.914 -0.036 0.000 2.716 253 V HA 1.044 5.164 4.120 -0.000 0.000 0.304 253 V C 0.078 176.125 176.094 -0.079 0.000 1.053 253 V CA -0.344 61.924 62.300 -0.053 0.000 0.984 253 V CB 1.388 33.187 31.823 -0.039 0.000 1.021 253 V HN 1.123 nan 8.190 nan 0.000 0.467 254 A N 3.187 125.977 122.820 -0.050 0.000 2.610 254 A HA 0.749 5.069 4.320 -0.000 0.000 0.291 254 A C -0.346 177.225 177.584 -0.022 0.000 1.086 254 A CA -1.201 50.807 52.037 -0.048 0.000 0.677 254 A CB 1.348 20.337 19.000 -0.018 0.000 1.278 254 A HN 0.909 nan 8.150 nan 0.000 0.414 255 R N 0.364 120.854 120.500 -0.017 0.000 2.734 255 R HA 0.202 4.542 4.340 -0.000 0.000 0.266 255 R C -0.841 175.462 176.300 0.005 0.000 1.044 255 R CA -0.049 56.050 56.100 -0.001 0.000 1.128 255 R CB 0.373 30.673 30.300 0.001 0.000 1.010 255 R HN 0.708 nan 8.270 nan 0.000 0.461 256 D N 2.037 122.442 120.400 0.009 0.000 2.402 256 D HA 0.082 4.722 4.640 -0.000 0.000 0.235 256 D C -1.115 175.191 176.300 0.011 0.000 1.226 256 D CA -0.017 53.989 54.000 0.009 0.000 0.918 256 D CB 0.181 40.986 40.800 0.008 0.000 1.043 256 D HN 0.465 nan 8.370 nan 0.000 0.506 257 D N 0.788 121.198 120.400 0.015 0.000 2.725 257 D HA 0.059 4.699 4.640 -0.000 0.000 0.292 257 D C 0.101 176.416 176.300 0.024 0.000 1.288 257 D CA -0.791 53.219 54.000 0.017 0.000 0.784 257 D CB -0.023 40.785 40.800 0.014 0.000 1.308 257 D HN 0.135 nan 8.370 nan 0.000 0.429 258 N N -0.115 118.601 118.700 0.026 0.000 2.434 258 N HA -0.068 4.672 4.740 -0.000 0.000 0.196 258 N C 0.784 176.321 175.510 0.046 0.000 1.183 258 N CA -0.057 53.015 53.050 0.035 0.000 0.849 258 N CB 0.264 38.770 38.487 0.032 0.000 0.992 258 N HN 0.459 nan 8.380 nan 0.000 0.460 259 K N 0.666 121.091 120.400 0.042 0.000 2.365 259 K HA 0.049 4.369 4.320 -0.000 0.000 0.199 259 K C 1.455 178.102 176.600 0.079 0.000 1.045 259 K CA 0.193 56.511 56.287 0.051 0.000 0.962 259 K CB 0.172 32.692 32.500 0.034 0.000 0.759 259 K HN -0.073 nan 8.250 nan 0.000 0.469 260 V N 1.841 121.802 119.914 0.078 0.000 2.278 260 V HA -0.287 3.833 4.120 -0.000 0.000 0.251 260 V C 2.077 178.272 176.094 0.168 0.000 1.062 260 V CA 1.936 64.302 62.300 0.110 0.000 1.038 260 V CB -0.359 31.509 31.823 0.075 0.000 0.646 260 V HN 0.404 nan 8.190 nan 0.000 0.447 261 E N -0.409 119.879 120.200 0.146 0.000 2.204 261 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 261 E C 1.954 178.672 176.600 0.197 0.000 0.990 261 E CA 1.043 57.556 56.400 0.189 0.000 0.821 261 E CB -0.377 29.405 29.700 0.136 0.000 0.750 261 E HN 0.644 nan 8.360 nan 0.000 0.477 262 D N 0.310 120.803 120.400 0.155 0.000 2.123 262 D HA -0.042 4.598 4.640 -0.000 0.000 0.200 262 D C 2.164 178.583 176.300 0.199 0.000 0.976 262 D CA 0.482 54.570 54.000 0.146 0.000 0.831 262 D CB -0.055 40.807 40.800 0.104 0.000 0.974 262 D HN 0.204 nan 8.370 nan 0.000 0.469 263 I N 0.381 121.084 120.570 0.222 0.000 2.179 263 I HA -0.223 3.947 4.170 -0.000 0.000 0.242 263 I C 2.585 178.916 176.117 0.357 0.000 1.088 263 I CA 0.922 62.405 61.300 0.305 0.000 1.357 263 I CB -0.190 37.972 38.000 0.270 0.000 1.051 263 I HN 0.181 nan 8.210 nan 0.000 0.409 264 W N 1.616 123.029 121.300 0.187 0.000 2.358 264 W HA -0.222 4.438 4.660 -0.000 0.000 0.303 264 W C 2.524 179.124 176.519 0.136 0.000 1.208 264 W CA 1.640 59.078 57.345 0.155 0.000 1.274 264 W CB -0.067 29.452 29.460 0.098 0.000 1.138 264 W HN 0.101 nan 8.180 nan 0.000 0.515 265 S N 0.740 116.430 115.700 -0.016 0.000 2.383 265 S HA -0.245 4.225 4.470 -0.000 0.000 0.229 265 S C 1.431 175.958 174.600 -0.122 0.000 1.030 265 S CA 1.698 59.834 58.200 -0.106 0.000 1.002 265 S CB -0.961 62.260 63.200 0.035 0.000 0.829 265 S HN 0.385 nan 8.310 nan 0.000 0.467 266 F N 1.973 121.864 119.950 -0.098 0.000 2.113 266 F HA -0.044 4.483 4.527 0.000 0.000 0.297 266 F C 1.783 177.492 175.800 -0.151 0.000 1.103 266 F CA 0.966 58.925 58.000 -0.069 0.000 1.248 266 F CB -0.378 38.643 39.000 0.036 0.000 0.999 266 F HN 0.074 nan 8.300 nan 0.000 0.475 267 L N -0.112 120.957 121.223 -0.257 0.000 2.056 267 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 267 L C 2.836 179.321 176.870 -0.642 0.000 1.078 267 L CA 1.984 56.587 54.840 -0.396 0.000 0.749 267 L CB -1.597 40.374 42.059 -0.147 0.000 0.901 267 L HN 0.345 nan 8.230 nan 0.000 0.433 268 S N -0.980 114.193 115.700 -0.879 0.000 2.382 268 S HA -0.223 4.247 4.470 -0.000 0.000 0.228 268 S C 2.124 176.460 174.600 -0.440 0.000 1.027 268 S CA 1.592 59.352 58.200 -0.734 0.000 0.991 268 S CB -0.013 62.678 63.200 -0.848 0.000 0.823 268 S HN 0.339 nan 8.310 nan 0.000 0.469 269 K N 1.453 121.600 120.400 -0.421 0.000 2.076 269 K HA 0.284 4.604 4.320 -0.000 0.000 0.204 269 K C 2.078 178.430 176.600 -0.413 0.000 1.051 269 K CA 1.362 57.438 56.287 -0.351 0.000 0.949 269 K CB -0.981 31.342 32.500 -0.295 0.000 0.726 269 K HN 0.278 nan 8.250 nan 0.000 0.443 270 A N 1.000 123.503 122.820 -0.529 0.000 1.892 270 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 270 A C 2.233 179.632 177.584 -0.308 0.000 1.188 270 A CA 2.161 53.944 52.037 -0.424 0.000 0.631 270 A CB -0.883 17.750 19.000 -0.611 0.000 0.822 270 A HN 0.646 nan 8.150 nan 0.000 0.447 271 Q N -0.595 119.006 119.800 -0.332 0.000 2.124 271 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 271 Q C 2.190 178.075 176.000 -0.192 0.000 0.977 271 Q CA 1.920 57.581 55.803 -0.236 0.000 0.850 271 Q CB -0.269 28.370 28.738 -0.164 0.000 0.901 271 Q HN 0.590 nan 8.270 nan 0.000 0.429 272 S N 0.063 115.619 115.700 -0.239 0.000 2.368 272 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 272 S C 1.347 175.772 174.600 -0.291 0.000 1.030 272 S CA 1.604 59.675 58.200 -0.214 0.000 0.999 272 S CB -0.248 62.824 63.200 -0.212 0.000 0.844 272 S HN 0.522 nan 8.310 nan 0.000 0.459 273 D N -0.380 119.729 120.400 -0.486 0.000 2.183 273 D HA 0.065 4.705 4.640 -0.000 0.000 0.205 273 D C 0.244 176.092 176.300 -0.752 0.000 0.962 273 D CA 0.840 54.377 54.000 -0.772 0.000 0.849 273 D CB -0.026 39.968 40.800 -1.344 0.000 0.978 273 D HN 0.493 nan 8.370 nan 0.000 0.488 274 F N 0.428 120.290 119.950 -0.145 0.000 2.805 274 F HA 0.374 4.901 4.527 -0.000 0.000 0.317 274 F C 1.296 176.957 175.800 -0.232 0.000 1.146 274 F CA -0.872 57.033 58.000 -0.159 0.000 1.265 274 F CB 0.440 39.426 39.000 -0.024 0.000 0.992 274 F HN -0.244 nan 8.300 nan 0.000 0.511 275 G N 0.120 108.883 108.800 -0.063 0.000 2.504 275 G HA2 0.185 4.145 3.960 -0.000 0.000 0.257 275 G HA3 0.185 4.145 3.960 -0.000 0.000 0.257 275 G C 1.119 176.118 174.900 0.164 0.000 1.451 275 G CA 0.129 45.258 45.100 0.048 0.000 1.059 275 G HN 0.047 nan 8.290 nan 0.000 0.550 276 V N 0.538 120.613 119.914 0.267 0.000 2.594 276 V HA -0.060 4.060 4.120 -0.000 0.000 0.253 276 V C 1.761 177.947 176.094 0.152 0.000 1.069 276 V CA 2.635 65.075 62.300 0.233 0.000 1.082 276 V CB -0.507 31.416 31.823 0.166 0.000 0.680 276 V HN 0.752 nan 8.190 nan 0.000 0.469 277 D N -0.929 119.527 120.400 0.093 0.000 2.388 277 D HA 0.074 4.714 4.640 -0.000 0.000 0.221 277 D C 0.876 177.192 176.300 0.026 0.000 1.133 277 D CA 0.066 54.100 54.000 0.058 0.000 0.831 277 D CB -0.447 40.374 40.800 0.035 0.000 0.962 277 D HN 0.354 nan 8.370 nan 0.000 0.502 278 T N 0.531 115.088 114.554 0.005 0.000 2.932 278 T HA 0.021 4.371 4.350 -0.000 0.000 0.312 278 T C 1.067 175.748 174.700 -0.031 0.000 1.071 278 T CA -0.026 62.045 62.100 -0.048 0.000 1.128 278 T CB 0.666 69.472 68.868 -0.102 0.000 0.984 278 T HN 0.004 nan 8.240 nan 0.000 0.549 279 K N 2.466 122.853 120.400 -0.021 0.000 2.358 279 K HA 0.154 4.474 4.320 -0.000 0.000 0.197 279 K C 1.045 177.650 176.600 0.010 0.000 1.025 279 K CA -0.162 56.127 56.287 0.004 0.000 1.104 279 K CB 0.389 32.893 32.500 0.006 0.000 0.855 279 K HN 0.440 nan 8.250 nan 0.000 0.531 280 S N 2.175 117.881 115.700 0.010 0.000 2.634 280 S HA -0.007 4.463 4.470 -0.000 0.000 0.261 280 S C 1.041 175.635 174.600 -0.010 0.000 1.271 280 S CA -0.304 57.934 58.200 0.063 0.000 0.985 280 S CB 0.854 64.210 63.200 0.259 0.000 0.968 280 S HN 0.374 nan 8.310 nan 0.000 0.568 281 D N 0.612 121.038 120.400 0.043 0.000 2.271 281 D HA -0.064 4.576 4.640 -0.000 0.000 0.206 281 D C 0.480 176.825 176.300 0.075 0.000 0.967 281 D CA 0.161 54.203 54.000 0.071 0.000 0.867 281 D CB -0.203 40.644 40.800 0.079 0.000 0.960 281 D HN 0.422 nan 8.370 nan 0.000 0.509 282 F N 2.091 121.953 119.950 -0.147 0.000 2.427 282 F HA 0.300 4.827 4.527 0.000 0.000 0.352 282 F C -0.504 175.146 175.800 -0.249 0.000 1.100 282 F CA -0.360 57.515 58.000 -0.208 0.000 1.191 282 F CB 0.599 39.323 39.000 -0.460 0.000 1.128 282 F HN -0.190 nan 8.300 nan 0.000 0.533 283 H N 6.187 124.708 119.070 -0.915 0.000 2.489 283 H HA 0.271 4.827 4.556 -0.000 0.000 0.343 283 H C 0.562 175.345 175.328 -0.908 0.000 1.086 283 H CA -0.669 55.032 56.048 -0.579 0.000 1.198 283 H CB 1.813 31.395 29.762 -0.300 0.000 1.490 283 H HN 0.704 nan 8.280 nan 0.000 0.504 284 L N 2.175 123.072 121.223 -0.542 0.000 2.093 284 L HA 0.041 4.381 4.340 -0.000 0.000 0.208 284 L C -0.325 176.258 176.870 -0.479 0.000 1.085 284 L CA 1.574 56.067 54.840 -0.578 0.000 0.755 284 L CB -0.051 41.476 42.059 -0.886 0.000 0.904 284 L HN 0.429 nan 8.230 nan 0.000 0.435 285 F N -0.223 119.728 119.950 0.002 0.000 2.366 285 F HA 0.596 5.123 4.527 0.000 0.000 0.366 285 F C 1.193 177.003 175.800 0.017 0.000 1.096 285 F CA -0.634 57.397 58.000 0.052 0.000 1.060 285 F CB 0.271 39.298 39.000 0.044 0.000 1.282 285 F HN 0.181 nan 8.300 nan 0.000 0.450 286 G N 3.909 112.791 108.800 0.135 0.000 2.596 286 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.304 286 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.304 286 G C -2.330 172.497 174.900 -0.123 0.000 1.189 286 G CA -0.328 44.784 45.100 0.021 0.000 0.986 286 G HN 0.494 nan 8.290 nan 0.000 0.548 287 P HA 0.316 nan 4.420 nan 0.000 0.273 287 P C -2.371 174.886 177.300 -0.071 0.000 1.250 287 P CA -0.627 62.373 63.100 -0.167 0.000 0.793 287 P CB 0.091 31.620 31.700 -0.286 0.000 1.011 288 P HA 0.079 nan 4.420 nan 0.000 0.272 288 P C 0.704 177.986 177.300 -0.030 0.000 1.240 288 P CA 0.613 63.703 63.100 -0.016 0.000 0.791 288 P CB -0.053 31.644 31.700 -0.004 0.000 0.978 289 G N -0.550 108.237 108.800 -0.022 0.000 2.148 289 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.203 289 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.203 289 G C -0.171 174.717 174.900 -0.020 0.000 0.993 289 G CA -0.370 44.717 45.100 -0.023 0.000 0.661 289 G HN 0.513 nan 8.290 nan 0.000 0.518 290 K N 0.804 121.194 120.400 -0.016 0.000 2.349 290 K HA 0.526 4.846 4.320 -0.000 0.000 0.288 290 K C 1.343 177.939 176.600 -0.005 0.000 1.058 290 K CA -0.035 56.246 56.287 -0.010 0.000 0.953 290 K CB 0.918 33.416 32.500 -0.003 0.000 0.997 290 K HN 0.275 nan 8.250 nan 0.000 0.477 291 K N 0.679 121.076 120.400 -0.005 0.000 2.262 291 K HA -0.014 4.306 4.320 -0.000 0.000 0.200 291 K C 0.190 176.790 176.600 0.001 0.000 1.049 291 K CA 0.404 56.689 56.287 -0.004 0.000 0.979 291 K CB 0.307 32.804 32.500 -0.005 0.000 0.773 291 K HN 0.545 nan 8.250 nan 0.000 0.474 292 D N 1.136 121.538 120.400 0.003 0.000 2.317 292 D HA 0.056 4.696 4.640 -0.000 0.000 0.252 292 D C -1.976 174.332 176.300 0.012 0.000 1.174 292 D CA -2.223 51.781 54.000 0.007 0.000 0.866 292 D CB 1.616 42.421 40.800 0.008 0.000 1.127 292 D HN -0.174 nan 8.370 nan 0.000 0.467 293 P HA -0.198 nan 4.420 nan 0.000 0.216 293 P C 1.534 178.850 177.300 0.026 0.000 1.157 293 P CA 0.531 63.643 63.100 0.020 0.000 0.880 293 P CB 0.291 32.002 31.700 0.018 0.000 0.791 294 V N -1.209 118.719 119.914 0.024 0.000 2.720 294 V HA -0.144 3.976 4.120 -0.000 0.000 0.256 294 V C 1.675 177.787 176.094 0.030 0.000 1.082 294 V CA 1.570 63.887 62.300 0.028 0.000 1.101 294 V CB -0.884 30.953 31.823 0.024 0.000 0.693 294 V HN -0.009 nan 8.190 nan 0.000 0.479 295 L N -0.316 120.922 121.223 0.025 0.000 2.607 295 L HA 0.278 4.618 4.340 -0.000 0.000 0.228 295 L C 1.062 177.948 176.870 0.028 0.000 1.123 295 L CA 0.673 55.527 54.840 0.025 0.000 0.890 295 L CB -0.565 41.503 42.059 0.016 0.000 1.103 295 L HN 0.214 nan 8.230 nan 0.000 0.468 296 K N 0.759 121.179 120.400 0.034 0.000 2.172 296 K HA 0.146 4.466 4.320 -0.000 0.000 0.276 296 K C -0.373 176.264 176.600 0.062 0.000 1.013 296 K CA -0.534 55.777 56.287 0.040 0.000 0.913 296 K CB 0.791 33.312 32.500 0.035 0.000 1.055 296 K HN -0.006 nan 8.250 nan 0.000 0.461 297 D N 1.646 122.092 120.400 0.076 0.000 2.697 297 D HA -0.173 4.467 4.640 -0.000 0.000 0.238 297 D C -0.712 175.656 176.300 0.115 0.000 1.152 297 D CA 0.663 54.732 54.000 0.114 0.000 0.666 297 D CB -0.790 40.083 40.800 0.121 0.000 1.037 297 D HN 0.173 nan 8.370 nan 0.000 0.423 298 L N 0.688 121.967 121.223 0.093 0.000 2.361 298 L HA 0.159 4.499 4.340 -0.000 0.000 0.278 298 L C 1.612 178.518 176.870 0.060 0.000 1.113 298 L CA 0.032 54.916 54.840 0.072 0.000 0.849 298 L CB 0.628 42.722 42.059 0.058 0.000 1.155 298 L HN 0.248 nan 8.230 nan 0.000 0.452 299 L N 2.956 124.178 121.223 -0.002 0.000 2.824 299 L HA -0.345 3.995 4.340 -0.000 0.000 0.395 299 L C -0.087 176.478 176.870 -0.508 0.000 1.064 299 L CA 1.807 56.513 54.840 -0.223 0.000 3.242 299 L CB -1.339 40.554 42.059 -0.276 0.000 0.821 299 L HN 0.483 nan 8.230 nan 0.000 0.792 300 F N -0.840 119.246 119.950 0.228 0.000 2.620 300 F HA 0.504 5.031 4.527 -0.000 0.000 0.320 300 F C 0.730 176.692 175.800 0.269 0.000 1.069 300 F CA -1.144 57.044 58.000 0.313 0.000 0.953 300 F CB 0.939 40.200 39.000 0.435 0.000 1.322 300 F HN -0.305 nan 8.300 nan 0.000 0.479 301 K N 0.996 121.660 120.400 0.439 0.000 2.355 301 K HA 0.019 4.339 4.320 -0.000 0.000 0.270 301 K C 0.057 176.821 176.600 0.273 0.000 1.003 301 K CA 0.030 56.471 56.287 0.257 0.000 0.957 301 K CB 0.579 33.173 32.500 0.158 0.000 0.939 301 K HN 0.569 nan 8.250 nan 0.000 0.482 302 D N 0.507 121.010 120.400 0.172 0.000 2.219 302 D HA -0.108 4.532 4.640 -0.000 0.000 0.205 302 D C 1.472 177.852 176.300 0.134 0.000 0.970 302 D CA 1.276 55.366 54.000 0.150 0.000 0.851 302 D CB 0.110 40.954 40.800 0.073 0.000 0.943 302 D HN 0.489 nan 8.370 nan 0.000 0.488 303 S N -0.217 115.549 115.700 0.110 0.000 2.593 303 S HA 0.287 4.757 4.470 -0.000 0.000 0.217 303 S C 1.061 175.765 174.600 0.173 0.000 0.966 303 S CA -0.282 57.983 58.200 0.109 0.000 0.914 303 S CB 0.057 63.285 63.200 0.046 0.000 0.776 303 S HN 0.216 nan 8.310 nan 0.000 0.523 304 A N 2.239 125.139 122.820 0.133 0.000 2.462 304 A HA 0.538 4.858 4.320 -0.000 0.000 0.243 304 A C 1.029 178.272 177.584 -0.569 0.000 1.076 304 A CA -0.387 51.535 52.037 -0.192 0.000 0.773 304 A CB -0.281 18.455 19.000 -0.441 0.000 1.010 304 A HN 0.733 nan 8.150 nan 0.000 0.493 305 I N -0.685 119.565 120.570 -0.532 0.000 4.018 305 I HA 0.426 4.596 4.170 -0.000 0.000 0.337 305 I C 0.224 176.044 176.117 -0.495 0.000 1.327 305 I CA -0.128 60.921 61.300 -0.418 0.000 1.100 305 I CB -0.461 37.452 38.000 -0.145 0.000 1.025 305 I HN 0.775 nan 8.210 nan 0.000 0.396 306 M N 0.239 119.414 119.600 -0.709 0.000 3.277 306 M HA 0.461 4.941 4.480 -0.000 0.000 0.282 306 M C -2.443 173.720 176.300 -0.229 0.000 1.009 306 M CA -0.790 54.321 55.300 -0.315 0.000 0.822 306 M CB 1.770 34.328 32.600 -0.069 0.000 1.620 306 M HN -0.057 nan 8.290 nan 0.000 0.557 307 L N 1.213 122.468 121.223 0.053 0.000 2.362 307 L HA 0.733 5.073 4.340 -0.000 0.000 0.271 307 L C -0.820 176.201 176.870 0.252 0.000 1.002 307 L CA -0.743 54.194 54.840 0.160 0.000 0.818 307 L CB 2.245 44.481 42.059 0.295 0.000 1.298 307 L HN 0.594 nan 8.230 nan 0.000 0.420 308 K N 1.892 122.364 120.400 0.120 0.000 2.371 308 K HA 0.456 4.776 4.320 -0.000 0.000 0.251 308 K C -0.948 175.488 176.600 -0.272 0.000 0.934 308 K CA -1.090 55.184 56.287 -0.021 0.000 0.798 308 K CB 2.913 35.386 32.500 -0.045 0.000 1.204 308 K HN 0.429 nan 8.250 nan 0.000 0.427 309 R N 1.356 121.454 120.500 -0.671 0.000 2.442 309 R HA 0.113 4.453 4.340 -0.000 0.000 0.291 309 R C -0.700 175.375 176.300 -0.375 0.000 1.069 309 R CA -0.188 55.403 56.100 -0.848 0.000 1.022 309 R CB 0.426 29.949 30.300 -1.295 0.000 0.976 309 R HN 0.271 nan 8.270 nan 0.000 0.443 310 V N 8.362 128.117 119.914 -0.266 0.000 2.488 310 V HA 0.217 4.337 4.120 -0.000 0.000 0.277 310 V C -1.764 174.252 176.094 -0.130 0.000 1.046 310 V CA -1.658 60.558 62.300 -0.141 0.000 0.986 310 V CB 0.956 32.688 31.823 -0.153 0.000 0.989 310 V HN 0.895 nan 8.190 nan 0.000 0.475 311 P HA -0.021 nan 4.420 nan 0.000 0.264 311 P C 0.896 178.164 177.300 -0.053 0.000 1.173 311 P CA 0.467 63.528 63.100 -0.066 0.000 0.761 311 P CB 0.418 32.098 31.700 -0.034 0.000 0.794 312 S N 2.022 117.692 115.700 -0.050 0.000 2.419 312 S HA -0.135 4.335 4.470 -0.000 0.000 0.235 312 S C 1.531 176.119 174.600 -0.019 0.000 1.019 312 S CA 1.142 59.322 58.200 -0.034 0.000 0.982 312 S CB -0.541 62.644 63.200 -0.026 0.000 0.789 312 S HN 0.452 nan 8.310 nan 0.000 0.490 313 L N 0.355 121.569 121.223 -0.015 0.000 2.591 313 L HA 0.224 4.564 4.340 -0.000 0.000 0.228 313 L C 0.471 177.342 176.870 0.001 0.000 1.133 313 L CA 0.083 54.919 54.840 -0.007 0.000 0.880 313 L CB -0.319 41.736 42.059 -0.007 0.000 1.033 313 L HN 0.269 nan 8.230 nan 0.000 0.450 314 M N 1.306 120.911 119.600 0.008 0.000 2.162 314 M HA 0.095 4.575 4.480 -0.000 0.000 0.356 314 M C -0.097 176.222 176.300 0.032 0.000 1.303 314 M CA -0.219 55.102 55.300 0.034 0.000 1.116 314 M CB 0.854 33.500 32.600 0.077 0.000 1.632 314 M HN 0.044 nan 8.290 nan 0.000 0.469 315 D N 1.665 122.087 120.400 0.037 0.000 2.567 315 D HA 0.265 4.905 4.640 -0.000 0.000 0.275 315 D C 0.887 177.240 176.300 0.089 0.000 1.195 315 D CA -0.456 53.567 54.000 0.038 0.000 1.087 315 D CB 0.020 40.829 40.800 0.016 0.000 1.165 315 D HN 0.542 nan 8.370 nan 0.000 0.609 316 S N -1.216 114.547 115.700 0.105 0.000 2.356 316 S HA -0.275 4.195 4.470 -0.000 0.000 0.223 316 S C 1.897 176.636 174.600 0.232 0.000 1.032 316 S CA 1.493 59.815 58.200 0.203 0.000 1.005 316 S CB -0.750 62.572 63.200 0.203 0.000 0.867 316 S HN 0.628 nan 8.310 nan 0.000 0.449 317 Q N 0.121 119.948 119.800 0.044 0.000 2.077 317 Q HA -0.126 4.214 4.340 -0.000 0.000 0.206 317 Q C 1.987 177.935 176.000 -0.086 0.000 0.989 317 Q CA 1.455 57.073 55.803 -0.308 0.000 0.853 317 Q CB -0.188 28.139 28.738 -0.685 0.000 0.907 317 Q HN 0.435 nan 8.270 nan 0.000 0.418 318 L N -0.346 120.870 121.223 -0.012 0.000 2.109 318 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 318 L C 2.157 179.076 176.870 0.081 0.000 1.086 318 L CA 1.573 56.430 54.840 0.028 0.000 0.760 318 L CB -1.467 40.610 42.059 0.030 0.000 0.910 318 L HN 0.376 nan 8.230 nan 0.000 0.437 319 Y N 0.154 120.466 120.300 0.019 0.000 2.163 319 Y HA -0.198 4.352 4.550 0.000 0.000 0.288 319 Y C 2.362 178.282 175.900 0.033 0.000 1.136 319 Y CA 1.570 59.683 58.100 0.022 0.000 1.147 319 Y CB -0.201 38.275 38.460 0.027 0.000 0.987 319 Y HN 0.084 nan 8.280 nan 0.000 0.509 320 L N -0.334 120.890 121.223 0.002 0.000 2.240 320 L HA 0.175 4.515 4.340 -0.000 0.000 0.211 320 L C 1.102 177.958 176.870 -0.023 0.000 1.106 320 L CA 0.572 55.361 54.840 -0.085 0.000 0.793 320 L CB -0.937 41.273 42.059 0.252 0.000 0.927 320 L HN 0.424 nan 8.230 nan 0.000 0.446 321 G N -1.136 107.703 108.800 0.065 0.000 2.675 321 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.686 321 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.686 321 G C -0.147 174.883 174.900 0.216 0.000 1.215 321 G CA -0.169 44.998 45.100 0.111 0.000 0.777 321 G HN 0.026 nan 8.290 nan 0.000 0.638 322 F N 1.312 121.298 119.950 0.061 0.000 2.095 322 F HA -0.031 4.496 4.527 -0.000 0.000 0.298 322 F C 2.345 178.191 175.800 0.077 0.000 1.104 322 F CA 2.792 60.829 58.000 0.061 0.000 1.232 322 F CB -0.055 38.958 39.000 0.021 0.000 0.987 322 F HN 0.619 nan 8.300 nan 0.000 0.475 323 E N -0.433 119.732 120.200 -0.058 0.000 2.051 323 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 323 E C 2.003 178.525 176.600 -0.129 0.000 0.991 323 E CA 1.917 58.193 56.400 -0.207 0.000 0.799 323 E CB -1.007 28.723 29.700 0.049 0.000 0.748 323 E HN 0.653 nan 8.360 nan 0.000 0.449 324 Y N -0.439 119.830 120.300 -0.051 0.000 2.114 324 Y HA -0.297 4.253 4.550 -0.000 0.000 0.284 324 Y C 2.250 178.128 175.900 -0.037 0.000 1.143 324 Y CA 1.746 59.826 58.100 -0.034 0.000 1.135 324 Y CB -0.435 38.024 38.460 -0.001 0.000 0.980 324 Y HN 0.130 nan 8.280 nan 0.000 0.499 325 Y N 0.683 121.008 120.300 0.042 0.000 2.145 325 Y HA -0.276 4.274 4.550 -0.000 0.000 0.286 325 Y C 2.832 178.641 175.900 -0.151 0.000 1.145 325 Y CA 2.240 60.364 58.100 0.040 0.000 1.148 325 Y CB -0.579 37.984 38.460 0.171 0.000 0.981 325 Y HN 0.290 nan 8.280 nan 0.000 0.507 326 S N -0.364 115.255 115.700 -0.136 0.000 2.453 326 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 326 S C 2.074 176.436 174.600 -0.397 0.000 1.005 326 S CA 0.549 58.538 58.200 -0.351 0.000 0.949 326 S CB -0.647 62.005 63.200 -0.913 0.000 0.774 326 S HN 0.466 nan 8.310 nan 0.000 0.510 327 A N 2.265 124.841 122.820 -0.407 0.000 1.897 327 A HA 0.159 4.479 4.320 -0.000 0.000 0.215 327 A C 2.130 179.483 177.584 -0.386 0.000 1.181 327 A CA 1.118 52.950 52.037 -0.343 0.000 0.620 327 A CB -0.520 18.290 19.000 -0.316 0.000 0.821 327 A HN 0.480 nan 8.150 nan 0.000 0.443 328 I N -0.145 120.076 120.570 -0.581 0.000 2.353 328 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 328 I C 2.464 178.237 176.117 -0.573 0.000 1.119 328 I CA 0.987 61.872 61.300 -0.693 0.000 1.417 328 I CB -1.566 35.767 38.000 -1.112 0.000 1.078 328 I HN 0.325 nan 8.210 nan 0.000 0.421 329 Q N 0.800 120.315 119.800 -0.476 0.000 2.152 329 Q HA -0.152 4.188 4.340 -0.000 0.000 0.206 329 Q C 2.347 178.317 176.000 -0.050 0.000 0.985 329 Q CA 1.598 57.307 55.803 -0.156 0.000 0.863 329 Q CB -0.341 28.377 28.738 -0.033 0.000 0.904 329 Q HN 0.437 nan 8.270 nan 0.000 0.422 330 S N 0.010 115.676 115.700 -0.057 0.000 2.481 330 S HA 0.017 4.487 4.470 -0.000 0.000 0.231 330 S C 1.446 176.118 174.600 0.120 0.000 0.996 330 S CA 0.482 58.709 58.200 0.045 0.000 0.942 330 S CB 0.066 63.288 63.200 0.037 0.000 0.768 330 S HN 0.287 nan 8.310 nan 0.000 0.520 331 M N 1.050 120.663 119.600 0.023 0.000 2.505 331 M HA 0.282 4.762 4.480 -0.000 0.000 0.230 331 M C 0.415 176.854 176.300 0.231 0.000 1.153 331 M CA 0.483 55.824 55.300 0.069 0.000 0.997 331 M CB -0.706 31.837 32.600 -0.095 0.000 1.606 331 M HN 0.145 nan 8.290 nan 0.000 0.481 332 R N 0.000 120.641 120.500 0.235 0.000 2.786 332 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 332 R CA 0.000 56.217 56.100 0.194 0.000 0.921 332 R CB 0.000 30.371 30.300 0.118 0.000 0.687 332 R HN 0.000 nan 8.270 nan 0.000 0.535