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 3kcv_1_E DATA FIRST_RESID 29 DATA SEQUENCE KHPLKTFYLA ITAGVFISIA FVFYITATTG TGTMPFGMAK LVGGICFSLG DATA SEQUENCE LILCVVCGAD LFTSTVLIVV AKASGRITWG QLAKNWLNVY FGNLVGALLF DATA SEQUENCE VLLMWLSGEY MTANGQWGLN VLQTADHKVH HTFIEAVCLG ILANLMVCLA DATA SEQUENCE VWMSYSGRSL MDKAFIMVLP VAMFVASGFE HSIANMFMIP MGIVIRDFAS DATA SEQUENCE PEFWTAVGSA PENFSHLTVM NFITDNLIPV TIGNIIGGGL LVGLTYWVIY DATA SEQUENCE LR 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 29 K HA 0.000 nan 4.320 nan 0.000 0.191 29 K C 0.000 176.699 176.600 0.165 0.000 0.988 29 K CA 0.000 56.360 56.287 0.121 0.000 0.838 29 K CB 0.000 32.560 32.500 0.101 0.000 1.064 30 H N 2.796 121.913 119.070 0.079 0.000 3.017 30 H HA 0.420 4.976 4.556 0.000 0.000 0.340 30 H C -2.458 172.929 175.328 0.098 0.000 1.014 30 H CA -1.633 54.459 56.048 0.073 0.000 1.341 30 H CB 2.590 32.387 29.762 0.059 0.000 1.739 30 H HN 0.374 nan 8.280 nan 0.000 0.506 31 P HA -0.208 nan 4.420 nan 0.000 0.212 31 P C 1.671 179.092 177.300 0.201 0.000 1.174 31 P CA 1.039 64.146 63.100 0.012 0.000 0.934 31 P CB 0.397 32.025 31.700 -0.119 0.000 0.791 32 L N -0.872 120.499 121.223 0.247 0.000 2.131 32 L HA -0.122 4.218 4.340 0.000 0.000 0.210 32 L C 2.439 179.561 176.870 0.421 0.000 1.092 32 L CA 1.767 56.818 54.840 0.351 0.000 0.759 32 L CB -1.252 40.957 42.059 0.250 0.000 0.903 32 L HN -0.049 nan 8.230 nan 0.000 0.435 33 K N -0.889 119.735 120.400 0.372 0.000 2.001 33 K HA -0.137 4.183 4.320 0.000 0.000 0.208 33 K C 2.014 178.773 176.600 0.265 0.000 1.048 33 K CA 1.760 58.195 56.287 0.245 0.000 0.932 33 K CB -0.099 32.488 32.500 0.144 0.000 0.715 33 K HN 0.264 nan 8.250 nan 0.000 0.437 34 T N 1.037 115.753 114.554 0.271 0.000 2.759 34 T HA -0.168 4.182 4.350 0.000 0.000 0.269 34 T C 1.425 176.277 174.700 0.253 0.000 1.042 34 T CA 1.329 63.572 62.100 0.238 0.000 1.140 34 T CB -0.353 68.656 68.868 0.235 0.000 0.864 34 T HN 0.218 nan 8.240 nan 0.000 0.455 35 F N 0.773 120.814 119.950 0.151 0.000 2.126 35 F HA -0.092 4.435 4.527 0.000 0.000 0.299 35 F C 1.906 177.697 175.800 -0.015 0.000 1.096 35 F CA 0.948 58.987 58.000 0.065 0.000 1.255 35 F CB -0.533 38.508 39.000 0.068 0.000 0.997 35 F HN 0.214 nan 8.300 nan 0.000 0.479 36 Y N -0.184 120.098 120.300 -0.029 0.000 2.263 36 Y HA -0.147 4.403 4.550 -0.000 0.000 0.292 36 Y C 2.293 178.094 175.900 -0.165 0.000 1.130 36 Y CA 1.170 59.181 58.100 -0.149 0.000 1.179 36 Y CB -0.368 38.072 38.460 -0.033 0.000 0.998 36 Y HN -0.004 nan 8.280 nan 0.000 0.532 37 L N -0.896 120.366 121.223 0.064 0.000 2.083 37 L HA -0.253 4.087 4.340 0.000 0.000 0.209 37 L C 2.675 179.503 176.870 -0.069 0.000 1.083 37 L CA 1.083 55.932 54.840 0.016 0.000 0.752 37 L CB -0.913 41.196 42.059 0.083 0.000 0.899 37 L HN 0.219 nan 8.230 nan 0.000 0.433 38 A N 0.500 123.257 122.820 -0.105 0.000 1.855 38 A HA -0.170 4.151 4.320 0.000 0.000 0.215 38 A C 2.246 179.646 177.584 -0.306 0.000 1.191 38 A CA 1.407 53.352 52.037 -0.153 0.000 0.613 38 A CB -0.655 18.268 19.000 -0.129 0.000 0.829 38 A HN 0.265 nan 8.150 nan 0.000 0.442 39 I N -0.300 119.949 120.570 -0.535 0.000 2.068 39 I HA -0.334 3.836 4.170 0.000 0.000 0.238 39 I C 2.680 178.543 176.117 -0.423 0.000 1.046 39 I CA 2.135 63.098 61.300 -0.562 0.000 1.306 39 I CB -0.616 36.928 38.000 -0.759 0.000 1.023 39 I HN 0.307 nan 8.210 nan 0.000 0.399 40 T N 0.632 114.928 114.554 -0.430 0.000 2.680 40 T HA -0.307 4.043 4.350 0.000 0.000 0.268 40 T C 1.871 176.159 174.700 -0.687 0.000 1.033 40 T CA 1.664 63.397 62.100 -0.613 0.000 1.152 40 T CB -0.465 68.077 68.868 -0.544 0.000 0.859 40 T HN 0.561 nan 8.240 nan 0.000 0.452 41 A N 1.122 123.755 122.820 -0.311 0.000 1.933 41 A HA 0.139 4.459 4.320 0.000 0.000 0.218 41 A C 2.650 180.173 177.584 -0.101 0.000 1.175 41 A CA 1.806 53.793 52.037 -0.083 0.000 0.628 41 A CB -1.264 17.750 19.000 0.024 0.000 0.814 41 A HN 0.531 nan 8.150 nan 0.000 0.444 42 G N -0.694 108.005 108.800 -0.168 0.000 2.422 42 G HA2 -0.088 3.872 3.960 0.000 0.000 0.218 42 G HA3 -0.088 3.872 3.960 0.000 0.000 0.218 42 G C 1.452 176.244 174.900 -0.180 0.000 1.146 42 G CA 1.247 46.275 45.100 -0.119 0.000 0.769 42 G HN 0.325 nan 8.290 nan 0.000 0.547 43 V N 0.269 119.974 119.914 -0.348 0.000 2.488 43 V HA -0.006 4.114 4.120 0.000 0.000 0.246 43 V C 2.454 178.228 176.094 -0.533 0.000 1.046 43 V CA 0.947 62.909 62.300 -0.563 0.000 1.053 43 V CB -0.539 30.926 31.823 -0.596 0.000 0.679 43 V HN 0.237 nan 8.190 nan 0.000 0.458 44 F N -0.524 119.216 119.950 -0.350 0.000 2.146 44 F HA -0.087 4.441 4.527 0.000 0.000 0.298 44 F C 2.122 177.744 175.800 -0.296 0.000 1.096 44 F CA 0.877 58.696 58.000 -0.303 0.000 1.275 44 F CB -0.828 38.051 39.000 -0.202 0.000 1.008 44 F HN 0.126 nan 8.300 nan 0.000 0.480 45 I N -0.513 120.040 120.570 -0.028 0.000 2.439 45 I HA -0.196 3.974 4.170 0.000 0.000 0.251 45 I C 2.316 178.412 176.117 -0.034 0.000 1.139 45 I CA 1.148 62.412 61.300 -0.059 0.000 1.438 45 I CB -0.721 37.321 38.000 0.070 0.000 1.085 45 I HN -0.082 nan 8.210 nan 0.000 0.427 46 S N 0.435 116.067 115.700 -0.114 0.000 2.355 46 S HA -0.079 4.391 4.470 0.000 0.000 0.222 46 S C 2.094 176.558 174.600 -0.227 0.000 1.031 46 S CA 1.429 59.468 58.200 -0.269 0.000 0.993 46 S CB -0.375 62.636 63.200 -0.316 0.000 0.859 46 S HN 0.415 nan 8.310 nan 0.000 0.453 47 I N 2.051 122.421 120.570 -0.333 0.000 2.194 47 I HA -0.273 3.897 4.170 0.000 0.000 0.246 47 I C 2.775 178.914 176.117 0.036 0.000 1.093 47 I CA 1.173 62.423 61.300 -0.083 0.000 1.355 47 I CB -0.710 37.171 38.000 -0.197 0.000 1.046 47 I HN 0.274 nan 8.210 nan 0.000 0.413 48 A N 0.882 123.617 122.820 -0.140 0.000 1.892 48 A HA -0.259 4.061 4.320 0.000 0.000 0.218 48 A C 2.183 179.804 177.584 0.061 0.000 1.188 48 A CA 1.754 53.571 52.037 -0.367 0.000 0.631 48 A CB -0.928 17.358 19.000 -1.190 0.000 0.822 48 A HN 0.345 nan 8.150 nan 0.000 0.447 49 F N -0.009 120.074 119.950 0.221 0.000 2.163 49 F HA -0.075 4.452 4.527 0.000 0.000 0.297 49 F C 2.523 178.648 175.800 0.543 0.000 1.094 49 F CA 0.837 59.169 58.000 0.554 0.000 1.290 49 F CB -0.642 38.713 39.000 0.592 0.000 1.017 49 F HN 0.022 nan 8.300 nan 0.000 0.483 50 V N -0.275 120.051 119.914 0.685 0.000 2.252 50 V HA -0.353 3.767 4.120 0.000 0.000 0.249 50 V C 2.318 178.818 176.094 0.678 0.000 1.056 50 V CA 2.089 64.811 62.300 0.704 0.000 1.022 50 V CB -0.924 31.248 31.823 0.582 0.000 0.641 50 V HN 0.288 nan 8.190 nan 0.000 0.445 51 F N -0.169 120.004 119.950 0.371 0.000 2.202 51 F HA -0.216 4.311 4.527 -0.000 0.000 0.301 51 F C 2.269 178.243 175.800 0.290 0.000 1.082 51 F CA 1.539 59.702 58.000 0.272 0.000 1.313 51 F CB -0.808 38.285 39.000 0.155 0.000 1.024 51 F HN 0.334 nan 8.300 nan 0.000 0.495 52 Y N -0.034 120.441 120.300 0.292 0.000 2.145 52 Y HA -0.201 4.349 4.550 -0.000 0.000 0.286 52 Y C 2.247 178.210 175.900 0.104 0.000 1.145 52 Y CA 1.730 59.930 58.100 0.166 0.000 1.148 52 Y CB -0.453 38.236 38.460 0.382 0.000 0.981 52 Y HN -0.033 nan 8.280 nan 0.000 0.507 53 I N 0.117 120.800 120.570 0.187 0.000 2.226 53 I HA -0.272 3.898 4.170 0.000 0.000 0.245 53 I C 2.299 178.309 176.117 -0.179 0.000 1.100 53 I CA 1.878 63.088 61.300 -0.149 0.000 1.374 53 I CB -1.631 36.137 38.000 -0.387 0.000 1.057 53 I HN 0.261 nan 8.210 nan 0.000 0.413 54 T N 1.081 115.743 114.554 0.181 0.000 2.746 54 T HA -0.111 4.239 4.350 0.000 0.000 0.267 54 T C 1.979 176.720 174.700 0.069 0.000 1.039 54 T CA 1.467 63.759 62.100 0.321 0.000 1.142 54 T CB -0.300 68.883 68.868 0.526 0.000 0.866 54 T HN 0.431 nan 8.240 nan 0.000 0.444 55 A N 1.643 124.396 122.820 -0.112 0.000 1.969 55 A HA -0.041 4.279 4.320 0.000 0.000 0.218 55 A C 2.334 179.773 177.584 -0.242 0.000 1.169 55 A CA 1.731 53.631 52.037 -0.227 0.000 0.635 55 A CB -0.732 18.018 19.000 -0.416 0.000 0.810 55 A HN 0.582 nan 8.150 nan 0.000 0.445 56 T N -3.166 111.178 114.554 -0.350 0.000 3.223 56 T HA 0.242 4.592 4.350 0.000 0.000 0.259 56 T C 0.237 174.800 174.700 -0.229 0.000 1.015 56 T CA 0.136 62.023 62.100 -0.355 0.000 0.908 56 T CB -0.402 68.100 68.868 -0.610 0.000 1.054 56 T HN 0.080 nan 8.240 nan 0.000 0.567 57 T N 2.448 116.912 114.554 -0.150 0.000 2.794 57 T HA 0.512 4.862 4.350 0.000 0.000 0.296 57 T C 1.143 175.817 174.700 -0.043 0.000 0.949 57 T CA 0.526 62.576 62.100 -0.084 0.000 1.101 57 T CB 0.472 69.345 68.868 0.009 0.000 0.905 57 T HN 0.757 nan 8.240 nan 0.000 0.516 58 G N 3.270 112.048 108.800 -0.037 0.000 2.212 58 G HA2 -0.240 3.720 3.960 0.000 0.000 0.255 58 G HA3 -0.240 3.720 3.960 0.000 0.000 0.255 58 G C 0.263 175.147 174.900 -0.027 0.000 1.062 58 G CA -0.010 45.077 45.100 -0.020 0.000 0.815 58 G HN 1.015 nan 8.290 nan 0.000 0.497 59 T N -1.793 112.739 114.554 -0.036 0.000 3.364 59 T HA 0.619 4.969 4.350 0.000 0.000 0.323 59 T C 1.475 176.167 174.700 -0.013 0.000 1.323 59 T CA 0.572 62.651 62.100 -0.035 0.000 1.073 59 T CB 1.272 70.103 68.868 -0.061 0.000 1.150 59 T HN 0.947 nan 8.240 nan 0.000 0.727 60 G N 2.158 110.952 108.800 -0.009 0.000 2.695 60 G HA2 -0.003 3.957 3.960 0.000 0.000 0.219 60 G HA3 -0.003 3.957 3.960 0.000 0.000 0.219 60 G C 1.430 176.331 174.900 0.001 0.000 1.295 60 G CA 0.405 45.505 45.100 -0.001 0.000 0.882 60 G HN 0.714 nan 8.290 nan 0.000 0.570 61 T N -0.338 114.214 114.554 -0.003 0.000 3.570 61 T HA 0.222 4.572 4.350 0.000 0.000 0.258 61 T C 0.590 175.288 174.700 -0.003 0.000 1.178 61 T CA 0.398 62.497 62.100 -0.002 0.000 1.002 61 T CB -0.667 68.199 68.868 -0.004 0.000 0.993 61 T HN 0.054 nan 8.240 nan 0.000 0.567 62 M N 1.970 121.569 119.600 -0.002 0.000 2.197 62 M HA 0.403 4.883 4.480 0.000 0.000 0.301 62 M C -2.643 173.664 176.300 0.012 0.000 0.987 62 M CA -2.103 53.192 55.300 -0.007 0.000 0.921 62 M CB 2.289 34.874 32.600 -0.026 0.000 1.569 62 M HN -0.072 nan 8.290 nan 0.000 0.431 63 P HA -0.004 nan 4.420 nan 0.000 0.266 63 P C 0.449 177.792 177.300 0.071 0.000 1.195 63 P CA -0.069 63.064 63.100 0.055 0.000 0.768 63 P CB 0.416 32.139 31.700 0.038 0.000 0.838 64 F N 3.542 123.473 119.950 -0.032 0.000 2.045 64 F HA -0.282 4.245 4.527 0.000 0.000 0.297 64 F C 2.214 177.992 175.800 -0.037 0.000 1.114 64 F CA 2.803 60.782 58.000 -0.035 0.000 1.207 64 F CB -1.130 37.851 39.000 -0.033 0.000 0.964 64 F HN 0.406 nan 8.300 nan 0.000 0.486 65 G N -0.517 108.219 108.800 -0.107 0.000 2.422 65 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 65 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 65 G C 1.467 176.248 174.900 -0.199 0.000 1.146 65 G CA 1.082 46.053 45.100 -0.215 0.000 0.769 65 G HN 0.338 nan 8.290 nan 0.000 0.547 66 M N 1.099 120.626 119.600 -0.122 0.000 2.156 66 M HA 0.271 4.751 4.480 0.000 0.000 0.264 66 M C 2.830 179.046 176.300 -0.141 0.000 1.067 66 M CA 0.825 56.063 55.300 -0.104 0.000 1.131 66 M CB -0.810 31.754 32.600 -0.060 0.000 1.368 66 M HN 0.265 nan 8.290 nan 0.000 0.416 67 A N -0.783 121.936 122.820 -0.168 0.000 1.929 67 A HA -0.121 4.199 4.320 0.000 0.000 0.216 67 A C 2.157 179.595 177.584 -0.244 0.000 1.176 67 A CA 1.445 53.368 52.037 -0.189 0.000 0.628 67 A CB -0.383 18.517 19.000 -0.167 0.000 0.816 67 A HN 0.283 nan 8.150 nan 0.000 0.444 68 K N -0.453 119.758 120.400 -0.314 0.000 2.097 68 K HA -0.009 4.311 4.320 0.000 0.000 0.205 68 K C 1.751 178.243 176.600 -0.179 0.000 1.050 68 K CA 0.949 57.072 56.287 -0.274 0.000 0.938 68 K CB -0.651 31.538 32.500 -0.518 0.000 0.718 68 K HN 0.423 nan 8.250 nan 0.000 0.442 69 L N 0.149 121.257 121.223 -0.191 0.000 1.994 69 L HA -0.139 4.201 4.340 0.000 0.000 0.208 69 L C 1.837 178.639 176.870 -0.113 0.000 1.071 69 L CA 1.575 56.334 54.840 -0.136 0.000 0.745 69 L CB -0.568 41.422 42.059 -0.114 0.000 0.892 69 L HN -0.048 nan 8.230 nan 0.000 0.431 70 V N 0.276 120.113 119.914 -0.129 0.000 2.407 70 V HA -0.220 3.900 4.120 0.000 0.000 0.248 70 V C 2.592 178.584 176.094 -0.169 0.000 1.055 70 V CA 1.788 64.007 62.300 -0.135 0.000 1.049 70 V CB -1.608 30.133 31.823 -0.136 0.000 0.662 70 V HN 0.667 nan 8.190 nan 0.000 0.455 71 G N -0.086 108.597 108.800 -0.195 0.000 2.402 71 G HA2 -0.121 3.839 3.960 0.000 0.000 0.216 71 G HA3 -0.121 3.839 3.960 0.000 0.000 0.216 71 G C 1.617 176.609 174.900 0.152 0.000 1.162 71 G CA 0.861 45.834 45.100 -0.212 0.000 0.777 71 G HN 0.578 nan 8.290 nan 0.000 0.539 72 G N 0.937 109.810 108.800 0.122 0.000 2.408 72 G HA2 -0.127 3.833 3.960 0.000 0.000 0.217 72 G HA3 -0.127 3.833 3.960 0.000 0.000 0.217 72 G C 1.755 176.684 174.900 0.049 0.000 1.150 72 G CA 0.642 45.757 45.100 0.025 0.000 0.776 72 G HN 0.429 nan 8.290 nan 0.000 0.542 73 I N 0.408 120.969 120.570 -0.015 0.000 2.286 73 I HA -0.205 3.965 4.170 0.000 0.000 0.248 73 I C 2.632 178.733 176.117 -0.026 0.000 1.115 73 I CA 0.577 61.858 61.300 -0.031 0.000 1.392 73 I CB -0.207 37.752 38.000 -0.068 0.000 1.065 73 I HN 0.184 nan 8.210 nan 0.000 0.418 74 C N -0.003 119.238 119.300 -0.098 0.000 2.432 74 C HA -0.171 4.289 4.460 0.000 0.000 0.280 74 C C 2.671 177.700 174.990 0.065 0.000 1.353 74 C CA 0.369 59.229 59.018 -0.263 0.000 1.766 74 C CB -1.123 26.060 27.740 -0.928 0.000 1.924 74 C HN 0.524 nan 8.230 nan 0.000 0.509 75 F N 2.712 122.650 119.950 -0.020 0.000 2.206 75 F HA -0.114 4.413 4.527 -0.000 0.000 0.298 75 F C 2.614 178.420 175.800 0.011 0.000 1.090 75 F CA 1.791 59.801 58.000 0.016 0.000 1.323 75 F CB -0.369 38.558 39.000 -0.123 0.000 1.028 75 F HN 0.242 nan 8.300 nan 0.000 0.492 76 S N 1.229 116.992 115.700 0.105 0.000 2.465 76 S HA -0.204 4.266 4.470 0.000 0.000 0.241 76 S C 2.211 176.748 174.600 -0.105 0.000 1.000 76 S CA 1.068 59.276 58.200 0.013 0.000 0.964 76 S CB -1.180 62.041 63.200 0.035 0.000 0.763 76 S HN 0.528 nan 8.310 nan 0.000 0.512 77 L N 2.218 123.396 121.223 -0.074 0.000 2.051 77 L HA -0.114 4.226 4.340 0.000 0.000 0.214 77 L C 2.282 179.016 176.870 -0.226 0.000 1.076 77 L CA 2.530 57.307 54.840 -0.105 0.000 0.758 77 L CB -2.021 40.041 42.059 0.005 0.000 0.890 77 L HN 0.487 nan 8.230 nan 0.000 0.433 78 G N 0.092 108.707 108.800 -0.308 0.000 2.421 78 G HA2 -0.311 3.649 3.960 0.000 0.000 0.216 78 G HA3 -0.311 3.649 3.960 0.000 0.000 0.216 78 G C 1.588 176.315 174.900 -0.288 0.000 1.171 78 G CA 0.873 45.764 45.100 -0.347 0.000 0.775 78 G HN 0.418 nan 8.290 nan 0.000 0.543 79 L N 0.519 121.602 121.223 -0.232 0.000 2.156 79 L HA 0.209 4.549 4.340 0.000 0.000 0.208 79 L C 2.648 179.431 176.870 -0.144 0.000 1.095 79 L CA 0.964 55.725 54.840 -0.133 0.000 0.770 79 L CB -0.253 41.775 42.059 -0.051 0.000 0.914 79 L HN 0.248 nan 8.230 nan 0.000 0.439 80 I N -1.675 118.796 120.570 -0.164 0.000 2.226 80 I HA -0.304 3.866 4.170 0.000 0.000 0.245 80 I C 2.184 178.143 176.117 -0.263 0.000 1.100 80 I CA 0.653 61.855 61.300 -0.164 0.000 1.374 80 I CB -0.343 37.577 38.000 -0.133 0.000 1.057 80 I HN 0.207 nan 8.210 nan 0.000 0.413 81 L N 0.228 121.195 121.223 -0.427 0.000 1.997 81 L HA -0.319 4.021 4.340 0.000 0.000 0.216 81 L C 2.642 179.063 176.870 -0.749 0.000 1.074 81 L CA 1.840 56.178 54.840 -0.837 0.000 0.763 81 L CB -1.139 40.054 42.059 -1.443 0.000 0.890 81 L HN 0.382 nan 8.230 nan 0.000 0.434 82 C N -2.007 117.063 119.300 -0.384 0.000 2.436 82 C HA -0.132 4.328 4.460 0.000 0.000 0.277 82 C C 2.810 177.793 174.990 -0.012 0.000 1.241 82 C CA 0.810 59.829 59.018 0.001 0.000 1.721 82 C CB -0.616 27.175 27.740 0.085 0.000 2.043 82 C HN 0.399 nan 8.230 nan 0.000 0.472 83 V N 0.140 120.012 119.914 -0.070 0.000 2.358 83 V HA -0.143 3.977 4.120 0.000 0.000 0.246 83 V C 2.310 178.358 176.094 -0.077 0.000 1.047 83 V CA 1.889 64.145 62.300 -0.073 0.000 1.035 83 V CB -0.455 31.299 31.823 -0.116 0.000 0.658 83 V HN 0.465 nan 8.190 nan 0.000 0.452 84 V N -1.599 118.253 119.914 -0.102 0.000 2.719 84 V HA -0.151 3.969 4.120 0.000 0.000 0.252 84 V C 1.954 178.017 176.094 -0.052 0.000 1.065 84 V CA 1.622 63.872 62.300 -0.083 0.000 1.086 84 V CB -0.106 31.660 31.823 -0.095 0.000 0.700 84 V HN 0.644 nan 8.190 nan 0.000 0.467 85 C N 0.567 119.840 119.300 -0.044 0.000 2.791 85 C HA 0.485 4.945 4.460 0.000 0.000 0.270 85 C C 1.799 176.849 174.990 0.099 0.000 1.257 85 C CA -0.128 58.918 59.018 0.046 0.000 1.699 85 C CB -1.027 26.785 27.740 0.120 0.000 1.904 85 C HN 0.744 nan 8.230 nan 0.000 0.603 86 G N 1.629 110.474 108.800 0.075 0.000 2.323 86 G HA2 -0.030 3.930 3.960 0.000 0.000 0.292 86 G HA3 -0.030 3.930 3.960 0.000 0.000 0.292 86 G C 0.123 175.098 174.900 0.126 0.000 1.040 86 G CA 0.369 45.524 45.100 0.091 0.000 0.942 86 G HN 0.907 nan 8.290 nan 0.000 0.506 87 A N -0.599 122.326 122.820 0.176 0.000 2.286 87 A HA 0.626 4.946 4.320 0.000 0.000 0.286 87 A C 0.270 177.933 177.584 0.132 0.000 1.097 87 A CA -0.101 52.032 52.037 0.160 0.000 0.821 87 A CB 0.743 19.888 19.000 0.243 0.000 1.076 87 A HN 0.301 nan 8.150 nan 0.000 0.490 88 D N 1.163 121.624 120.400 0.102 0.000 2.473 88 D HA 0.405 5.045 4.640 0.000 0.000 0.226 88 D C -1.263 175.112 176.300 0.125 0.000 1.089 88 D CA -0.024 54.051 54.000 0.125 0.000 0.883 88 D CB 0.391 41.275 40.800 0.139 0.000 1.029 88 D HN 0.307 nan 8.370 nan 0.000 0.517 89 L N 4.687 125.990 121.223 0.133 0.000 2.276 89 L HA 0.358 4.698 4.340 0.000 0.000 0.286 89 L C -0.242 176.714 176.870 0.144 0.000 1.061 89 L CA -0.738 54.191 54.840 0.149 0.000 0.807 89 L CB 0.637 42.779 42.059 0.139 0.000 1.177 89 L HN 0.228 nan 8.230 nan 0.000 0.429 90 F N 5.910 125.870 119.950 0.017 0.000 2.473 90 F HA 0.044 4.571 4.527 0.000 0.000 0.405 90 F C 1.415 177.048 175.800 -0.278 0.000 0.988 90 F CA 1.177 59.095 58.000 -0.137 0.000 1.096 90 F CB -0.300 38.702 39.000 0.004 0.000 0.944 90 F HN 0.886 nan 8.300 nan 0.000 0.530 91 T N 0.220 114.157 114.554 -1.028 0.000 7.013 91 T HA -0.335 4.015 4.350 0.000 0.000 0.288 91 T C 1.344 175.882 174.700 -0.270 0.000 2.146 91 T CA 1.430 62.976 62.100 -0.924 0.000 3.498 91 T CB -2.574 65.506 68.868 -1.313 0.000 1.517 91 T HN 1.195 nan 8.240 nan 0.000 1.113 92 S N 1.227 116.865 115.700 -0.103 0.000 2.440 92 S HA -0.049 4.421 4.470 0.000 0.000 0.238 92 S C 1.785 176.445 174.600 0.099 0.000 1.010 92 S CA 1.589 59.801 58.200 0.021 0.000 0.972 92 S CB -0.925 62.317 63.200 0.070 0.000 0.774 92 S HN 1.325 nan 8.310 nan 0.000 0.501 93 T N -1.339 113.295 114.554 0.133 0.000 3.092 93 T HA 0.332 4.682 4.350 0.000 0.000 0.258 93 T C 1.356 176.146 174.700 0.150 0.000 1.031 93 T CA 0.244 62.469 62.100 0.208 0.000 0.925 93 T CB 0.106 69.120 68.868 0.244 0.000 1.036 93 T HN 0.163 nan 8.240 nan 0.000 0.544 94 V N 2.294 122.288 119.914 0.134 0.000 2.277 94 V HA -0.264 3.856 4.120 0.000 0.000 0.255 94 V C 2.224 178.327 176.094 0.014 0.000 1.074 94 V CA 2.036 64.432 62.300 0.160 0.000 1.058 94 V CB -0.653 31.265 31.823 0.157 0.000 0.656 94 V HN 0.640 nan 8.190 nan 0.000 0.449 95 L N -1.170 119.998 121.223 -0.091 0.000 2.017 95 L HA -0.182 4.158 4.340 0.000 0.000 0.208 95 L C 2.448 179.220 176.870 -0.164 0.000 1.073 95 L CA 1.838 56.517 54.840 -0.267 0.000 0.745 95 L CB -0.697 40.952 42.059 -0.683 0.000 0.894 95 L HN 0.313 nan 8.230 nan 0.000 0.432 96 I N -0.507 120.018 120.570 -0.074 0.000 2.113 96 I HA -0.238 3.932 4.170 0.000 0.000 0.238 96 I C 2.504 178.601 176.117 -0.033 0.000 1.070 96 I CA 1.190 62.448 61.300 -0.071 0.000 1.332 96 I CB -0.702 37.194 38.000 -0.174 0.000 1.044 96 I HN -0.105 nan 8.210 nan 0.000 0.402 97 V N 0.162 120.080 119.914 0.006 0.000 2.324 97 V HA -0.287 3.833 4.120 0.000 0.000 0.250 97 V C 2.391 178.448 176.094 -0.062 0.000 1.060 97 V CA 1.943 64.243 62.300 0.000 0.000 1.042 97 V CB -0.425 31.425 31.823 0.045 0.000 0.650 97 V HN 0.285 nan 8.190 nan 0.000 0.450 98 V N -0.341 119.520 119.914 -0.088 0.000 2.535 98 V HA -0.007 4.113 4.120 0.000 0.000 0.246 98 V C 2.373 178.401 176.094 -0.109 0.000 1.045 98 V CA 1.440 63.660 62.300 -0.133 0.000 1.058 98 V CB -0.800 30.922 31.823 -0.167 0.000 0.689 98 V HN 0.529 nan 8.190 nan 0.000 0.461 99 A N -0.402 122.373 122.820 -0.075 0.000 2.235 99 A HA -0.039 4.281 4.320 0.000 0.000 0.208 99 A C 2.181 179.756 177.584 -0.014 0.000 1.172 99 A CA 1.179 53.197 52.037 -0.033 0.000 0.786 99 A CB -0.294 18.703 19.000 -0.004 0.000 0.804 99 A HN 0.521 nan 8.150 nan 0.000 0.479 100 K N -0.206 120.177 120.400 -0.028 0.000 2.063 100 K HA 0.171 4.491 4.320 0.000 0.000 0.204 100 K C 1.872 178.455 176.600 -0.029 0.000 1.039 100 K CA 0.861 57.137 56.287 -0.018 0.000 0.957 100 K CB -0.203 32.291 32.500 -0.010 0.000 0.764 100 K HN 0.261 nan 8.250 nan 0.000 0.447 101 A N 0.611 123.402 122.820 -0.048 0.000 2.239 101 A HA 0.043 4.363 4.320 0.000 0.000 0.209 101 A C 0.419 177.957 177.584 -0.078 0.000 1.171 101 A CA 1.020 53.021 52.037 -0.061 0.000 0.768 101 A CB -0.284 18.670 19.000 -0.077 0.000 0.790 101 A HN 0.433 nan 8.150 nan 0.000 0.478 102 S N -2.985 112.668 115.700 -0.077 0.000 3.787 102 S HA -0.124 4.346 4.470 0.000 0.000 0.321 102 S C 1.463 175.972 174.600 -0.152 0.000 1.119 102 S CA 0.931 59.084 58.200 -0.077 0.000 0.918 102 S CB -2.121 61.053 63.200 -0.044 0.000 0.913 102 S HN 2.371 nan 8.310 nan 0.000 0.506 103 G N 0.879 109.552 108.800 -0.211 0.000 2.228 103 G HA2 -0.416 3.544 3.960 0.000 0.000 0.270 103 G HA3 -0.416 3.544 3.960 0.000 0.000 0.270 103 G C 0.207 174.943 174.900 -0.274 0.000 0.976 103 G CA 0.770 45.686 45.100 -0.308 0.000 0.636 103 G HN 0.727 nan 8.290 nan 0.000 0.542 104 R N 0.006 120.391 120.500 -0.191 0.000 4.874 104 R HA 0.526 4.866 4.340 0.000 0.000 0.173 104 R C 0.083 176.288 176.300 -0.159 0.000 2.034 104 R CA 0.611 56.616 56.100 -0.158 0.000 1.630 104 R CB -0.403 29.835 30.300 -0.103 0.000 1.372 104 R HN 0.538 nan 8.270 nan 0.000 0.843 105 I N -0.848 119.594 120.570 -0.213 0.000 2.758 105 I HA -0.009 4.161 4.170 0.000 0.000 0.283 105 I C -0.820 175.131 176.117 -0.276 0.000 1.566 105 I CA -0.209 60.973 61.300 -0.197 0.000 1.084 105 I CB 1.899 39.802 38.000 -0.161 0.000 1.469 105 I HN 0.056 nan 8.210 nan 0.000 0.422 106 T N 6.559 120.971 114.554 -0.237 0.000 2.899 106 T HA 0.217 4.567 4.350 0.000 0.000 0.284 106 T C 1.145 175.738 174.700 -0.179 0.000 1.004 106 T CA -0.141 61.781 62.100 -0.297 0.000 1.043 106 T CB 0.669 69.440 68.868 -0.161 0.000 1.013 106 T HN 0.590 nan 8.240 nan 0.000 0.518 107 W N 2.514 123.753 121.300 -0.101 0.000 2.278 107 W HA -0.203 4.457 4.660 0.000 0.000 0.336 107 W C 2.491 178.948 176.519 -0.103 0.000 1.322 107 W CA 1.953 59.232 57.345 -0.109 0.000 1.217 107 W CB -1.506 27.905 29.460 -0.081 0.000 1.140 107 W HN 0.944 nan 8.180 nan 0.000 0.465 108 G N -0.376 108.552 108.800 0.213 0.000 2.440 108 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 108 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 108 G C 1.402 176.326 174.900 0.039 0.000 1.154 108 G CA 0.901 46.059 45.100 0.096 0.000 0.767 108 G HN 0.301 nan 8.290 nan 0.000 0.552 109 Q N -0.218 119.595 119.800 0.022 0.000 2.547 109 Q HA 0.140 4.480 4.340 0.000 0.000 0.217 109 Q C 1.678 177.644 176.000 -0.056 0.000 0.978 109 Q CA 0.405 56.199 55.803 -0.015 0.000 0.962 109 Q CB -0.052 28.670 28.738 -0.026 0.000 0.990 109 Q HN 0.551 nan 8.270 nan 0.000 0.538 110 L N -2.286 118.889 121.223 -0.079 0.000 2.806 110 L HA 0.202 4.542 4.340 0.000 0.000 0.242 110 L C 1.966 178.711 176.870 -0.208 0.000 1.068 110 L CA 0.650 55.382 54.840 -0.179 0.000 0.923 110 L CB -0.105 41.796 42.059 -0.264 0.000 1.364 110 L HN 0.051 nan 8.230 nan 0.000 0.511 111 A N 1.593 124.355 122.820 -0.096 0.000 1.873 111 A HA -0.213 4.107 4.320 0.000 0.000 0.215 111 A C 2.156 179.793 177.584 0.088 0.000 1.186 111 A CA 1.910 53.943 52.037 -0.006 0.000 0.616 111 A CB -0.434 18.596 19.000 0.050 0.000 0.823 111 A HN 0.451 nan 8.150 nan 0.000 0.442 112 K N 0.129 120.571 120.400 0.070 0.000 2.148 112 K HA -0.347 3.973 4.320 0.000 0.000 0.213 112 K C 1.710 178.403 176.600 0.154 0.000 1.050 112 K CA 2.295 58.641 56.287 0.097 0.000 0.932 112 K CB -0.682 31.857 32.500 0.065 0.000 0.717 112 K HN 0.431 nan 8.250 nan 0.000 0.462 113 N N -0.092 118.694 118.700 0.143 0.000 2.039 113 N HA -0.183 4.557 4.740 0.000 0.000 0.193 113 N C 1.511 177.264 175.510 0.405 0.000 1.044 113 N CA 1.806 54.986 53.050 0.218 0.000 0.847 113 N CB -0.261 38.311 38.487 0.142 0.000 1.030 113 N HN 0.366 nan 8.380 nan 0.000 0.422 114 W N 0.886 122.305 121.300 0.198 0.000 2.335 114 W HA -0.086 4.574 4.660 -0.000 0.000 0.311 114 W C 2.203 178.918 176.519 0.326 0.000 1.213 114 W CA 0.606 58.136 57.345 0.307 0.000 1.274 114 W CB -1.352 28.295 29.460 0.312 0.000 1.148 114 W HN 0.245 nan 8.180 nan 0.000 0.498 115 L N 1.191 122.686 121.223 0.454 0.000 2.013 115 L HA -0.266 4.074 4.340 0.000 0.000 0.212 115 L C 2.074 179.164 176.870 0.367 0.000 1.073 115 L CA 2.684 57.706 54.840 0.304 0.000 0.753 115 L CB -1.410 40.773 42.059 0.206 0.000 0.890 115 L HN 0.024 nan 8.230 nan 0.000 0.432 116 N N -1.029 117.885 118.700 0.358 0.000 2.043 116 N HA -0.199 4.541 4.740 0.000 0.000 0.193 116 N C 1.738 177.503 175.510 0.424 0.000 1.037 116 N CA 2.096 55.378 53.050 0.386 0.000 0.851 116 N CB -0.297 38.374 38.487 0.306 0.000 1.027 116 N HN 0.235 nan 8.380 nan 0.000 0.422 117 V N -0.002 120.147 119.914 0.391 0.000 2.332 117 V HA -0.253 3.867 4.120 0.000 0.000 0.248 117 V C 1.916 178.167 176.094 0.261 0.000 1.055 117 V CA 1.899 64.390 62.300 0.318 0.000 1.038 117 V CB -0.975 31.067 31.823 0.366 0.000 0.651 117 V HN 0.411 nan 8.190 nan 0.000 0.450 118 Y N 0.192 120.578 120.300 0.144 0.000 2.097 118 Y HA -0.314 4.236 4.550 -0.000 0.000 0.282 118 Y C 2.339 178.293 175.900 0.090 0.000 1.152 118 Y CA 2.119 60.188 58.100 -0.052 0.000 1.136 118 Y CB -0.620 37.656 38.460 -0.307 0.000 0.975 118 Y HN 0.288 nan 8.280 nan 0.000 0.498 119 F N 0.620 120.637 119.950 0.111 0.000 2.171 119 F HA -0.042 4.485 4.527 0.000 0.000 0.300 119 F C 2.220 178.063 175.800 0.072 0.000 1.090 119 F CA 1.467 59.521 58.000 0.089 0.000 1.293 119 F CB -1.134 37.991 39.000 0.208 0.000 1.013 119 F HN 0.059 nan 8.300 nan 0.000 0.486 120 G N 0.423 109.184 108.800 -0.065 0.000 2.480 120 G HA2 -0.358 3.602 3.960 0.000 0.000 0.216 120 G HA3 -0.358 3.602 3.960 0.000 0.000 0.216 120 G C 1.556 176.185 174.900 -0.451 0.000 1.200 120 G CA 1.023 45.763 45.100 -0.600 0.000 0.782 120 G HN 0.512 nan 8.290 nan 0.000 0.554 121 N N 0.075 118.630 118.700 -0.242 0.000 2.091 121 N HA -0.173 4.567 4.740 0.000 0.000 0.193 121 N C 2.045 177.451 175.510 -0.173 0.000 1.021 121 N CA 1.112 54.053 53.050 -0.183 0.000 0.862 121 N CB -0.184 38.240 38.487 -0.105 0.000 1.018 121 N HN 0.264 nan 8.380 nan 0.000 0.429 122 L N 1.175 122.284 121.223 -0.190 0.000 2.005 122 L HA -0.081 4.259 4.340 0.000 0.000 0.207 122 L C 2.014 178.857 176.870 -0.045 0.000 1.072 122 L CA 1.389 56.174 54.840 -0.091 0.000 0.744 122 L CB -0.751 41.284 42.059 -0.039 0.000 0.895 122 L HN -0.042 nan 8.230 nan 0.000 0.433 123 V N 0.599 120.440 119.914 -0.122 0.000 2.370 123 V HA -0.302 3.818 4.120 0.000 0.000 0.252 123 V C 2.610 178.627 176.094 -0.128 0.000 1.068 123 V CA 1.929 64.148 62.300 -0.135 0.000 1.061 123 V CB -1.770 29.868 31.823 -0.309 0.000 0.656 123 V HN 0.677 nan 8.190 nan 0.000 0.455 124 G N -0.764 107.916 108.800 -0.200 0.000 2.404 124 G HA2 -0.161 3.799 3.960 0.000 0.000 0.215 124 G HA3 -0.161 3.799 3.960 0.000 0.000 0.215 124 G C 1.792 176.683 174.900 -0.015 0.000 1.174 124 G CA 0.989 45.988 45.100 -0.167 0.000 0.780 124 G HN 0.618 nan 8.290 nan 0.000 0.537 125 A N 0.652 123.496 122.820 0.039 0.000 1.883 125 A HA 0.025 4.345 4.320 0.000 0.000 0.217 125 A C 2.468 180.229 177.584 0.295 0.000 1.186 125 A CA 1.433 53.594 52.037 0.206 0.000 0.624 125 A CB -0.540 18.598 19.000 0.229 0.000 0.822 125 A HN 0.349 nan 8.150 nan 0.000 0.444 126 L N -1.048 120.282 121.223 0.179 0.000 1.989 126 L HA -0.217 4.123 4.340 0.000 0.000 0.211 126 L C 2.654 179.620 176.870 0.161 0.000 1.071 126 L CA 1.414 56.350 54.840 0.160 0.000 0.749 126 L CB -0.584 41.541 42.059 0.110 0.000 0.890 126 L HN 0.377 nan 8.230 nan 0.000 0.431 127 L N -1.457 119.841 121.223 0.125 0.000 2.081 127 L HA -0.282 4.058 4.340 0.000 0.000 0.212 127 L C 2.436 179.426 176.870 0.201 0.000 1.080 127 L CA 1.386 56.297 54.840 0.119 0.000 0.754 127 L CB -0.457 41.640 42.059 0.063 0.000 0.893 127 L HN 0.141 nan 8.230 nan 0.000 0.433 128 F N -0.661 119.334 119.950 0.076 0.000 2.234 128 F HA -0.146 4.381 4.527 0.000 0.000 0.299 128 F C 2.173 178.145 175.800 0.287 0.000 1.087 128 F CA 1.013 59.075 58.000 0.103 0.000 1.340 128 F CB -0.239 38.756 39.000 -0.009 0.000 1.031 128 F HN -0.222 nan 8.300 nan 0.000 0.500 129 V N 0.349 120.503 119.914 0.400 0.000 2.287 129 V HA -0.301 3.819 4.120 0.000 0.000 0.248 129 V C 2.440 178.617 176.094 0.138 0.000 1.053 129 V CA 1.803 64.274 62.300 0.286 0.000 1.027 129 V CB -1.049 30.850 31.823 0.125 0.000 0.646 129 V HN 0.418 nan 8.190 nan 0.000 0.447 130 L N 0.067 121.354 121.223 0.108 0.000 1.990 130 L HA -0.206 4.134 4.340 0.000 0.000 0.213 130 L C 2.272 179.187 176.870 0.075 0.000 1.072 130 L CA 2.349 57.242 54.840 0.088 0.000 0.755 130 L CB -0.730 41.369 42.059 0.066 0.000 0.889 130 L HN 0.314 nan 8.230 nan 0.000 0.432 131 L N -0.882 120.349 121.223 0.014 0.000 2.017 131 L HA -0.194 4.146 4.340 0.000 0.000 0.208 131 L C 2.336 179.136 176.870 -0.117 0.000 1.073 131 L CA 1.984 56.790 54.840 -0.057 0.000 0.745 131 L CB -0.591 41.422 42.059 -0.077 0.000 0.894 131 L HN 0.315 nan 8.230 nan 0.000 0.432 132 M N -1.567 117.924 119.600 -0.182 0.000 2.358 132 M HA -0.250 4.230 4.480 0.000 0.000 0.264 132 M C 2.058 178.378 176.300 0.032 0.000 1.064 132 M CA 1.297 56.521 55.300 -0.128 0.000 1.093 132 M CB -1.408 31.170 32.600 -0.038 0.000 1.401 132 M HN 0.621 nan 8.290 nan 0.000 0.440 133 W N 0.736 121.963 121.300 -0.122 0.000 2.452 133 W HA -0.132 4.528 4.660 -0.000 0.000 0.313 133 W C 1.796 178.230 176.519 -0.143 0.000 1.176 133 W CA 0.628 57.881 57.345 -0.152 0.000 1.350 133 W CB -0.328 29.022 29.460 -0.183 0.000 1.148 133 W HN 0.084 nan 8.180 nan 0.000 0.498 134 L N 1.817 122.956 121.223 -0.141 0.000 2.137 134 L HA -0.333 4.007 4.340 0.000 0.000 0.213 134 L C 2.705 179.414 176.870 -0.268 0.000 1.085 134 L CA 2.140 56.846 54.840 -0.224 0.000 0.760 134 L CB -0.898 41.105 42.059 -0.093 0.000 0.893 134 L HN 0.031 nan 8.230 nan 0.000 0.434 135 S N -0.555 115.004 115.700 -0.235 0.000 2.515 135 S HA 0.024 4.494 4.470 0.000 0.000 0.231 135 S C 1.595 176.039 174.600 -0.260 0.000 0.987 135 S CA 0.367 58.437 58.200 -0.218 0.000 0.936 135 S CB -0.403 62.677 63.200 -0.200 0.000 0.766 135 S HN 0.555 nan 8.310 nan 0.000 0.528 136 G N 1.331 109.915 108.800 -0.359 0.000 2.273 136 G HA2 -0.325 3.635 3.960 0.000 0.000 0.280 136 G HA3 -0.325 3.635 3.960 0.000 0.000 0.280 136 G C 0.348 175.128 174.900 -0.199 0.000 1.047 136 G CA 0.596 45.516 45.100 -0.301 0.000 0.869 136 G HN 0.634 nan 8.290 nan 0.000 0.502 137 E N -0.513 119.545 120.200 -0.236 0.000 2.318 137 E HA 0.027 4.378 4.350 0.000 0.000 0.193 137 E C 2.044 178.433 176.600 -0.352 0.000 0.998 137 E CA 1.236 57.374 56.400 -0.437 0.000 0.859 137 E CB -0.271 29.015 29.700 -0.691 0.000 0.812 137 E HN 0.907 nan 8.360 nan 0.000 0.492 138 Y N -0.776 119.430 120.300 -0.157 0.000 2.403 138 Y HA 0.006 4.556 4.550 0.000 0.000 0.291 138 Y C 1.513 177.585 175.900 0.287 0.000 1.143 138 Y CA 0.746 59.022 58.100 0.293 0.000 1.257 138 Y CB -0.466 38.175 38.460 0.302 0.000 0.984 138 Y HN 0.032 nan 8.280 nan 0.000 0.550 139 M N 0.963 120.134 119.600 -0.715 0.000 2.659 139 M HA 0.057 4.537 4.480 0.000 0.000 0.243 139 M C 0.167 176.357 176.300 -0.182 0.000 1.111 139 M CA 0.291 55.277 55.300 -0.523 0.000 1.070 139 M CB -1.329 30.945 32.600 -0.544 0.000 1.525 139 M HN 0.146 nan 8.290 nan 0.000 0.517 140 T N 1.291 115.774 114.554 -0.117 0.000 2.940 140 T HA 0.246 4.596 4.350 0.000 0.000 0.309 140 T C 0.946 175.684 174.700 0.063 0.000 1.056 140 T CA 0.771 62.831 62.100 -0.068 0.000 1.137 140 T CB 0.440 69.182 68.868 -0.211 0.000 0.976 140 T HN 0.480 nan 8.240 nan 0.000 0.547 141 A N 3.932 126.771 122.820 0.032 0.000 2.832 141 A HA -0.268 4.052 4.320 0.000 0.000 0.280 141 A C 0.816 178.407 177.584 0.011 0.000 1.464 141 A CA 1.219 53.283 52.037 0.045 0.000 0.804 141 A CB -2.535 16.528 19.000 0.105 0.000 1.020 141 A HN 1.242 nan 8.150 nan 0.000 0.563 142 N N -3.168 115.515 118.700 -0.028 0.000 2.726 142 N HA -0.055 4.685 4.740 0.000 0.000 0.253 142 N C 1.241 176.684 175.510 -0.113 0.000 1.059 142 N CA 1.497 54.507 53.050 -0.067 0.000 0.701 142 N CB -1.056 37.398 38.487 -0.055 0.000 0.899 142 N HN 2.488 nan 8.380 nan 0.000 0.548 143 G N -0.305 108.430 108.800 -0.109 0.000 2.396 143 G HA2 -0.424 3.537 3.960 0.000 0.000 0.242 143 G HA3 -0.424 3.537 3.960 0.000 0.000 0.242 143 G C 0.817 175.688 174.900 -0.048 0.000 1.069 143 G CA 0.667 45.636 45.100 -0.218 0.000 0.633 143 G HN 0.491 nan 8.290 nan 0.000 0.517 144 Q N -0.569 119.218 119.800 -0.020 0.000 2.173 144 Q HA -0.176 4.164 4.340 0.000 0.000 0.208 144 Q C 1.988 178.058 176.000 0.117 0.000 0.989 144 Q CA 2.291 58.112 55.803 0.029 0.000 0.872 144 Q CB -0.420 28.333 28.738 0.026 0.000 0.909 144 Q HN 0.841 nan 8.270 nan 0.000 0.420 145 W N 0.859 122.180 121.300 0.036 0.000 2.329 145 W HA -0.168 4.492 4.660 -0.000 0.000 0.324 145 W C 2.395 178.995 176.519 0.135 0.000 1.222 145 W CA 2.467 59.857 57.345 0.075 0.000 1.270 145 W CB -0.892 28.610 29.460 0.069 0.000 1.167 145 W HN 0.238 nan 8.180 nan 0.000 0.467 146 G N 0.431 109.639 108.800 0.681 0.000 2.450 146 G HA2 -0.315 3.645 3.960 0.000 0.000 0.220 146 G HA3 -0.315 3.645 3.960 0.000 0.000 0.220 146 G C 1.333 176.440 174.900 0.345 0.000 1.130 146 G CA 1.160 46.620 45.100 0.601 0.000 0.760 146 G HN 0.350 nan 8.290 nan 0.000 0.557 147 L N 1.148 122.586 121.223 0.359 0.000 2.027 147 L HA -0.005 4.335 4.340 0.000 0.000 0.206 147 L C 2.298 179.170 176.870 0.002 0.000 1.074 147 L CA 2.152 57.110 54.840 0.197 0.000 0.745 147 L CB -0.749 41.373 42.059 0.105 0.000 0.898 147 L HN 0.177 nan 8.230 nan 0.000 0.433 148 N N -0.150 118.504 118.700 -0.076 0.000 2.060 148 N HA -0.206 4.534 4.740 0.000 0.000 0.195 148 N C 1.821 177.190 175.510 -0.235 0.000 1.028 148 N CA 2.051 54.995 53.050 -0.178 0.000 0.861 148 N CB -0.457 37.847 38.487 -0.305 0.000 1.029 148 N HN 0.304 nan 8.380 nan 0.000 0.428 149 V N 1.298 121.011 119.914 -0.335 0.000 2.287 149 V HA -0.231 3.889 4.120 0.000 0.000 0.248 149 V C 2.545 178.468 176.094 -0.284 0.000 1.053 149 V CA 1.425 63.525 62.300 -0.334 0.000 1.027 149 V CB -0.572 31.065 31.823 -0.311 0.000 0.646 149 V HN 0.298 nan 8.190 nan 0.000 0.447 150 L N -0.729 120.324 121.223 -0.282 0.000 2.012 150 L HA -0.292 4.048 4.340 0.000 0.000 0.210 150 L C 2.722 179.284 176.870 -0.512 0.000 1.073 150 L CA 1.948 56.482 54.840 -0.510 0.000 0.748 150 L CB -0.512 41.107 42.059 -0.733 0.000 0.891 150 L HN 0.372 nan 8.230 nan 0.000 0.431 151 Q N -1.138 118.496 119.800 -0.276 0.000 2.079 151 Q HA -0.158 4.182 4.340 0.000 0.000 0.200 151 Q C 2.167 178.160 176.000 -0.013 0.000 0.974 151 Q CA 1.990 57.765 55.803 -0.048 0.000 0.840 151 Q CB -0.143 28.628 28.738 0.055 0.000 0.898 151 Q HN 0.456 nan 8.270 nan 0.000 0.430 152 T N 0.718 115.239 114.554 -0.055 0.000 2.788 152 T HA -0.153 4.197 4.350 0.000 0.000 0.268 152 T C 1.844 176.519 174.700 -0.042 0.000 1.044 152 T CA 1.231 63.327 62.100 -0.008 0.000 1.139 152 T CB -0.235 68.608 68.868 -0.040 0.000 0.867 152 T HN 0.377 nan 8.240 nan 0.000 0.454 153 A N 1.326 124.055 122.820 -0.152 0.000 1.968 153 A HA -0.062 4.258 4.320 0.000 0.000 0.217 153 A C 2.077 179.602 177.584 -0.098 0.000 1.169 153 A CA 1.711 53.645 52.037 -0.172 0.000 0.638 153 A CB -0.649 18.193 19.000 -0.264 0.000 0.812 153 A HN 0.469 nan 8.150 nan 0.000 0.446 154 D N -0.966 119.404 120.400 -0.050 0.000 2.097 154 D HA -0.237 4.403 4.640 0.000 0.000 0.195 154 D C 1.791 178.115 176.300 0.039 0.000 0.989 154 D CA 1.671 55.699 54.000 0.045 0.000 0.827 154 D CB -0.295 40.653 40.800 0.246 0.000 0.966 154 D HN 0.539 nan 8.370 nan 0.000 0.456 155 H N 0.724 119.798 119.070 0.006 0.000 2.390 155 H HA -0.056 4.500 4.556 -0.000 0.000 0.298 155 H C 1.523 176.744 175.328 -0.179 0.000 1.106 155 H CA 1.717 57.766 56.048 0.001 0.000 1.297 155 H CB 0.055 29.841 29.762 0.040 0.000 1.375 155 H HN 0.164 nan 8.280 nan 0.000 0.509 156 K N -0.105 120.177 120.400 -0.197 0.000 2.432 156 K HA 0.010 4.330 4.320 0.000 0.000 0.196 156 K C 1.740 178.228 176.600 -0.187 0.000 1.038 156 K CA 1.019 57.186 56.287 -0.200 0.000 0.986 156 K CB 0.507 33.021 32.500 0.024 0.000 0.782 156 K HN 0.338 nan 8.250 nan 0.000 0.485 157 V N -2.732 117.015 119.914 -0.279 0.000 3.650 157 V HA 0.047 4.167 4.120 0.000 0.000 0.271 157 V C 0.679 176.590 176.094 -0.305 0.000 1.281 157 V CA 0.366 62.538 62.300 -0.213 0.000 1.120 157 V CB -0.712 31.016 31.823 -0.159 0.000 0.856 157 V HN 0.190 nan 8.190 nan 0.000 0.443 158 H N 0.139 119.057 119.070 -0.254 0.000 2.660 158 H HA 0.361 4.917 4.556 0.000 0.000 0.310 158 H C -0.192 175.017 175.328 -0.198 0.000 1.080 158 H CA -0.250 55.663 56.048 -0.225 0.000 1.145 158 H CB -0.170 29.474 29.762 -0.196 0.000 1.432 158 H HN 0.442 nan 8.280 nan 0.000 0.542 159 H N 0.811 119.907 119.070 0.045 0.000 2.488 159 H HA 0.097 4.653 4.556 0.000 0.000 0.322 159 H C 0.513 175.878 175.328 0.061 0.000 1.078 159 H CA -0.653 55.413 56.048 0.030 0.000 1.260 159 H CB 1.161 30.914 29.762 -0.014 0.000 1.425 159 H HN 0.316 nan 8.280 nan 0.000 0.471 160 T N 0.617 115.296 114.554 0.209 0.000 2.940 160 T HA -0.070 4.280 4.350 0.000 0.000 0.309 160 T C 1.585 176.392 174.700 0.178 0.000 1.056 160 T CA -0.399 61.807 62.100 0.178 0.000 1.137 160 T CB 0.256 69.210 68.868 0.144 0.000 0.976 160 T HN 0.462 nan 8.240 nan 0.000 0.547 161 F N 3.155 123.144 119.950 0.064 0.000 2.063 161 F HA -0.188 4.339 4.527 0.000 0.000 0.297 161 F C 1.991 177.807 175.800 0.026 0.000 1.099 161 F CA 1.969 59.995 58.000 0.043 0.000 1.220 161 F CB -0.395 38.623 39.000 0.030 0.000 0.972 161 F HN 0.683 nan 8.300 nan 0.000 0.487 162 I N 0.107 120.784 120.570 0.179 0.000 2.127 162 I HA -0.327 3.843 4.170 0.000 0.000 0.241 162 I C 2.366 178.451 176.117 -0.053 0.000 1.075 162 I CA 1.962 63.298 61.300 0.060 0.000 1.334 162 I CB -0.660 37.409 38.000 0.114 0.000 1.040 162 I HN 0.245 nan 8.210 nan 0.000 0.405 163 E N 0.942 121.133 120.200 -0.016 0.000 2.049 163 E HA -0.288 4.062 4.350 0.000 0.000 0.198 163 E C 2.275 178.769 176.600 -0.177 0.000 1.007 163 E CA 1.566 57.932 56.400 -0.057 0.000 0.809 163 E CB -0.329 29.375 29.700 0.007 0.000 0.749 163 E HN 0.556 nan 8.360 nan 0.000 0.450 164 A N 0.991 123.685 122.820 -0.210 0.000 1.972 164 A HA -0.137 4.183 4.320 0.000 0.000 0.219 164 A C 2.506 179.934 177.584 -0.260 0.000 1.169 164 A CA 1.197 53.067 52.037 -0.279 0.000 0.635 164 A CB -0.526 18.382 19.000 -0.154 0.000 0.810 164 A HN 0.120 nan 8.150 nan 0.000 0.446 165 V N -1.130 118.591 119.914 -0.322 0.000 2.307 165 V HA -0.285 3.835 4.120 0.000 0.000 0.245 165 V C 2.604 178.589 176.094 -0.182 0.000 1.045 165 V CA 1.914 64.041 62.300 -0.288 0.000 1.024 165 V CB -1.143 30.471 31.823 -0.349 0.000 0.651 165 V HN 0.691 nan 8.190 nan 0.000 0.449 166 C N -0.060 119.147 119.300 -0.155 0.000 2.413 166 C HA -0.135 4.325 4.460 0.000 0.000 0.277 166 C C 2.624 177.518 174.990 -0.160 0.000 1.265 166 C CA 1.001 59.943 59.018 -0.128 0.000 1.752 166 C CB -1.184 26.504 27.740 -0.087 0.000 1.998 166 C HN 0.535 nan 8.230 nan 0.000 0.489 167 L N 0.510 121.642 121.223 -0.152 0.000 2.156 167 L HA 0.037 4.378 4.340 0.000 0.000 0.208 167 L C 2.764 179.575 176.870 -0.098 0.000 1.095 167 L CA 1.505 56.277 54.840 -0.114 0.000 0.770 167 L CB -0.918 41.086 42.059 -0.092 0.000 0.914 167 L HN 0.460 nan 8.230 nan 0.000 0.439 168 G N 0.230 108.967 108.800 -0.105 0.000 2.408 168 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 168 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 168 G C 1.620 176.452 174.900 -0.114 0.000 1.150 168 G CA 0.507 45.560 45.100 -0.078 0.000 0.776 168 G HN 0.242 nan 8.290 nan 0.000 0.542 169 I N 0.318 120.801 120.570 -0.145 0.000 2.142 169 I HA -0.159 4.011 4.170 0.000 0.000 0.240 169 I C 2.688 178.672 176.117 -0.223 0.000 1.078 169 I CA 0.836 62.043 61.300 -0.155 0.000 1.343 169 I CB -0.191 37.725 38.000 -0.139 0.000 1.046 169 I HN 0.121 nan 8.210 nan 0.000 0.405 170 L N 0.327 121.333 121.223 -0.361 0.000 2.083 170 L HA -0.204 4.136 4.340 0.000 0.000 0.209 170 L C 2.712 179.275 176.870 -0.511 0.000 1.083 170 L CA 1.438 55.876 54.840 -0.670 0.000 0.752 170 L CB -0.740 40.447 42.059 -1.453 0.000 0.899 170 L HN 0.238 nan 8.230 nan 0.000 0.433 171 A N -0.178 122.501 122.820 -0.235 0.000 1.872 171 A HA -0.183 4.137 4.320 0.000 0.000 0.214 171 A C 2.118 179.532 177.584 -0.283 0.000 1.187 171 A CA 1.787 53.793 52.037 -0.052 0.000 0.614 171 A CB -0.575 18.539 19.000 0.189 0.000 0.826 171 A HN 0.393 nan 8.150 nan 0.000 0.442 172 N N -0.090 118.512 118.700 -0.163 0.000 2.331 172 N HA -0.008 4.732 4.740 0.000 0.000 0.180 172 N C 1.548 176.975 175.510 -0.138 0.000 1.019 172 N CA 0.661 53.626 53.050 -0.142 0.000 0.881 172 N CB -0.294 38.116 38.487 -0.128 0.000 0.972 172 N HN 0.450 nan 8.380 nan 0.000 0.435 173 L N -0.258 120.883 121.223 -0.136 0.000 1.989 173 L HA -0.190 4.150 4.340 0.000 0.000 0.211 173 L C 1.985 178.824 176.870 -0.051 0.000 1.071 173 L CA 1.124 55.909 54.840 -0.092 0.000 0.749 173 L CB -0.460 41.541 42.059 -0.098 0.000 0.890 173 L HN 0.275 nan 8.230 nan 0.000 0.431 174 M N -0.878 118.693 119.600 -0.049 0.000 2.159 174 M HA -0.139 4.341 4.480 0.000 0.000 0.263 174 M C 2.300 178.583 176.300 -0.028 0.000 1.063 174 M CA 1.336 56.652 55.300 0.027 0.000 1.110 174 M CB -1.200 31.500 32.600 0.166 0.000 1.374 174 M HN 0.081 nan 8.290 nan 0.000 0.411 175 V N -0.457 119.351 119.914 -0.176 0.000 2.307 175 V HA -0.275 3.845 4.120 0.000 0.000 0.245 175 V C 2.565 178.655 176.094 -0.007 0.000 1.045 175 V CA 1.612 63.826 62.300 -0.144 0.000 1.024 175 V CB -0.837 30.845 31.823 -0.235 0.000 0.651 175 V HN 0.478 nan 8.190 nan 0.000 0.449 176 C N -0.269 119.028 119.300 -0.005 0.000 2.425 176 C HA -0.079 4.381 4.460 0.000 0.000 0.277 176 C C 2.659 177.741 174.990 0.153 0.000 1.280 176 C CA 0.566 59.618 59.018 0.057 0.000 1.744 176 C CB -1.118 26.611 27.740 -0.017 0.000 1.989 176 C HN 0.500 nan 8.230 nan 0.000 0.491 177 L N 0.883 122.183 121.223 0.128 0.000 2.093 177 L HA -0.141 4.199 4.340 0.000 0.000 0.208 177 L C 2.875 179.896 176.870 0.251 0.000 1.085 177 L CA 1.682 56.657 54.840 0.225 0.000 0.755 177 L CB -0.925 41.230 42.059 0.160 0.000 0.904 177 L HN 0.357 nan 8.230 nan 0.000 0.435 178 A N -0.354 122.567 122.820 0.168 0.000 1.873 178 A HA -0.133 4.187 4.320 0.000 0.000 0.215 178 A C 2.370 180.041 177.584 0.146 0.000 1.186 178 A CA 1.443 53.563 52.037 0.138 0.000 0.616 178 A CB -0.793 18.269 19.000 0.103 0.000 0.823 178 A HN 0.143 nan 8.150 nan 0.000 0.442 179 V N -0.897 119.120 119.914 0.172 0.000 2.233 179 V HA -0.292 3.828 4.120 0.000 0.000 0.247 179 V C 2.185 178.521 176.094 0.403 0.000 1.050 179 V CA 2.095 64.513 62.300 0.198 0.000 1.010 179 V CB -0.804 31.167 31.823 0.247 0.000 0.637 179 V HN 0.826 nan 8.190 nan 0.000 0.444 180 W N -0.178 121.304 121.300 0.304 0.000 2.290 180 W HA -0.330 4.330 4.660 0.000 0.000 0.328 180 W C 2.462 179.164 176.519 0.306 0.000 1.272 180 W CA 2.240 59.786 57.345 0.335 0.000 1.262 180 W CB -0.314 29.234 29.460 0.145 0.000 1.151 180 W HN 0.214 nan 8.180 nan 0.000 0.473 181 M N 0.418 120.110 119.600 0.154 0.000 2.435 181 M HA -0.202 4.278 4.480 0.000 0.000 0.262 181 M C 2.348 178.632 176.300 -0.026 0.000 1.065 181 M CA 1.695 56.980 55.300 -0.025 0.000 1.076 181 M CB -0.529 32.107 32.600 0.059 0.000 1.403 181 M HN 0.007 nan 8.290 nan 0.000 0.454 182 S N -0.318 115.382 115.700 -0.000 0.000 2.406 182 S HA -0.125 4.345 4.470 0.000 0.000 0.228 182 S C 1.598 176.076 174.600 -0.203 0.000 1.020 182 S CA 0.974 59.099 58.200 -0.124 0.000 0.965 182 S CB -0.185 62.888 63.200 -0.212 0.000 0.798 182 S HN 0.494 nan 8.310 nan 0.000 0.488 183 Y N 2.026 122.268 120.300 -0.096 0.000 2.242 183 Y HA -0.019 4.530 4.550 -0.000 0.000 0.291 183 Y C 2.838 178.650 175.900 -0.146 0.000 1.137 183 Y CA 1.185 59.216 58.100 -0.115 0.000 1.181 183 Y CB -0.632 37.742 38.460 -0.144 0.000 0.989 183 Y HN 0.214 nan 8.280 nan 0.000 0.527 184 S N 0.085 115.748 115.700 -0.060 0.000 2.559 184 S HA -0.101 4.369 4.470 0.000 0.000 0.250 184 S C 1.394 175.960 174.600 -0.057 0.000 0.977 184 S CA 0.501 58.648 58.200 -0.088 0.000 0.958 184 S CB -1.095 62.030 63.200 -0.126 0.000 0.751 184 S HN 0.482 nan 8.310 nan 0.000 0.534 185 G N 1.644 110.411 108.800 -0.055 0.000 2.272 185 G HA2 0.147 4.107 3.960 0.000 0.000 0.247 185 G HA3 0.147 4.107 3.960 0.000 0.000 0.247 185 G C 0.748 175.623 174.900 -0.042 0.000 1.272 185 G CA -0.470 44.598 45.100 -0.052 0.000 0.921 185 G HN 0.119 nan 8.290 nan 0.000 0.495 186 R N 1.602 122.078 120.500 -0.040 0.000 2.060 186 R HA 0.031 4.371 4.340 0.000 0.000 0.206 186 R C 1.954 178.228 176.300 -0.042 0.000 1.226 186 R CA 0.970 57.047 56.100 -0.038 0.000 1.002 186 R CB -1.128 29.148 30.300 -0.039 0.000 0.791 186 R HN 0.648 nan 8.270 nan 0.000 0.489 187 S N 0.852 116.521 115.700 -0.051 0.000 2.641 187 S HA 0.039 4.509 4.470 0.000 0.000 0.261 187 S C 1.411 175.976 174.600 -0.058 0.000 1.257 187 S CA -0.660 57.505 58.200 -0.058 0.000 0.983 187 S CB 0.421 63.575 63.200 -0.076 0.000 0.990 187 S HN 0.239 nan 8.310 nan 0.000 0.572 188 L N 0.165 121.353 121.223 -0.059 0.000 2.042 188 L HA -0.032 4.308 4.340 0.000 0.000 0.210 188 L C 2.417 179.259 176.870 -0.047 0.000 1.076 188 L CA 1.809 56.621 54.840 -0.047 0.000 0.749 188 L CB -1.279 40.755 42.059 -0.042 0.000 0.893 188 L HN 0.792 nan 8.230 nan 0.000 0.432 189 M N -0.314 119.210 119.600 -0.126 0.000 2.088 189 M HA -0.281 4.199 4.480 0.000 0.000 0.256 189 M C 1.739 177.969 176.300 -0.117 0.000 1.071 189 M CA 2.073 57.215 55.300 -0.263 0.000 1.097 189 M CB -0.719 31.689 32.600 -0.321 0.000 1.315 189 M HN 0.297 nan 8.290 nan 0.000 0.406 190 D N -0.761 119.596 120.400 -0.072 0.000 2.117 190 D HA -0.116 4.524 4.640 0.000 0.000 0.198 190 D C 1.899 178.204 176.300 0.008 0.000 0.982 190 D CA 1.242 55.227 54.000 -0.026 0.000 0.828 190 D CB -0.223 40.554 40.800 -0.039 0.000 0.967 190 D HN 0.402 nan 8.370 nan 0.000 0.464 191 K N -0.023 120.372 120.400 -0.009 0.000 2.296 191 K HA 0.133 4.453 4.320 0.000 0.000 0.200 191 K C 1.732 178.339 176.600 0.010 0.000 1.048 191 K CA 0.782 57.051 56.287 -0.030 0.000 0.966 191 K CB 0.271 32.730 32.500 -0.068 0.000 0.754 191 K HN 0.064 nan 8.250 nan 0.000 0.466 192 A N 0.530 123.409 122.820 0.099 0.000 1.919 192 A HA 0.117 4.437 4.320 0.000 0.000 0.211 192 A C 1.504 179.215 177.584 0.211 0.000 1.310 192 A CA 0.130 52.260 52.037 0.155 0.000 0.651 192 A CB -0.597 18.551 19.000 0.246 0.000 0.996 192 A HN 0.183 nan 8.150 nan 0.000 0.479 193 F N -0.203 119.734 119.950 -0.022 0.000 2.773 193 F HA -0.007 4.520 4.527 0.000 0.000 0.299 193 F C 1.693 177.492 175.800 -0.000 0.000 1.204 193 F CA 0.180 58.176 58.000 -0.007 0.000 1.454 193 F CB 0.010 39.006 39.000 -0.007 0.000 1.117 193 F HN 0.284 nan 8.300 nan 0.000 0.590 194 I N -0.247 120.412 120.570 0.149 0.000 2.810 194 I HA -0.099 4.071 4.170 0.000 0.000 0.262 194 I C 2.023 178.181 176.117 0.068 0.000 1.131 194 I CA 1.115 62.469 61.300 0.090 0.000 1.453 194 I CB -0.103 37.932 38.000 0.059 0.000 1.161 194 I HN -0.011 nan 8.210 nan 0.000 0.444 195 M N -0.722 118.911 119.600 0.054 0.000 2.460 195 M HA -0.133 4.347 4.480 0.000 0.000 0.263 195 M C 2.075 178.408 176.300 0.054 0.000 1.071 195 M CA 0.869 56.201 55.300 0.054 0.000 1.096 195 M CB -0.306 32.313 32.600 0.032 0.000 1.408 195 M HN 0.132 nan 8.290 nan 0.000 0.463 196 V N 0.613 120.537 119.914 0.016 0.000 2.287 196 V HA -0.279 3.841 4.120 0.000 0.000 0.248 196 V C 2.305 178.416 176.094 0.029 0.000 1.053 196 V CA 1.616 63.911 62.300 -0.009 0.000 1.027 196 V CB -0.496 31.266 31.823 -0.102 0.000 0.646 196 V HN 0.339 nan 8.190 nan 0.000 0.447 197 L N -0.118 121.128 121.223 0.038 0.000 2.017 197 L HA -0.073 4.267 4.340 0.000 0.000 0.208 197 L C 0.016 176.939 176.870 0.087 0.000 1.073 197 L CA 2.386 57.256 54.840 0.050 0.000 0.745 197 L CB -2.173 39.917 42.059 0.051 0.000 0.894 197 L HN 0.326 nan 8.230 nan 0.000 0.432 198 P HA -0.068 nan 4.420 nan 0.000 0.223 198 P C 2.006 179.467 177.300 0.268 0.000 1.151 198 P CA 0.826 64.028 63.100 0.169 0.000 0.787 198 P CB 0.206 31.995 31.700 0.149 0.000 0.788 199 V N 0.110 120.177 119.914 0.255 0.000 2.331 199 V HA -0.107 4.013 4.120 0.000 0.000 0.242 199 V C 2.474 178.661 176.094 0.154 0.000 1.034 199 V CA 1.926 64.475 62.300 0.416 0.000 1.027 199 V CB -1.562 30.465 31.823 0.339 0.000 0.667 199 V HN 0.049 nan 8.190 nan 0.000 0.457 200 A N 0.074 122.924 122.820 0.051 0.000 1.892 200 A HA -0.307 4.013 4.320 0.000 0.000 0.218 200 A C 2.277 179.770 177.584 -0.151 0.000 1.188 200 A CA 2.560 54.553 52.037 -0.073 0.000 0.631 200 A CB -0.637 18.340 19.000 -0.039 0.000 0.822 200 A HN 0.445 nan 8.150 nan 0.000 0.447 201 M N -0.164 119.407 119.600 -0.048 0.000 2.117 201 M HA -0.114 4.366 4.480 0.000 0.000 0.262 201 M C 2.121 178.350 176.300 -0.119 0.000 1.065 201 M CA 2.421 57.687 55.300 -0.058 0.000 1.114 201 M CB -0.952 31.679 32.600 0.052 0.000 1.361 201 M HN 0.597 nan 8.290 nan 0.000 0.408 202 F N -0.178 119.747 119.950 -0.042 0.000 2.234 202 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 202 F C 1.758 177.407 175.800 -0.251 0.000 1.087 202 F CA 1.153 59.179 58.000 0.042 0.000 1.340 202 F CB -1.243 37.929 39.000 0.286 0.000 1.031 202 F HN -0.050 nan 8.300 nan 0.000 0.500 203 V N 0.790 119.894 119.914 -1.350 0.000 2.446 203 V HA -0.011 4.109 4.120 0.000 0.000 0.244 203 V C 2.744 178.364 176.094 -0.791 0.000 1.039 203 V CA 1.509 62.934 62.300 -1.459 0.000 1.045 203 V CB -0.685 30.144 31.823 -1.656 0.000 0.681 203 V HN 0.523 nan 8.190 nan 0.000 0.459 204 A N -1.236 121.255 122.820 -0.547 0.000 2.119 204 A HA -0.060 4.260 4.320 0.000 0.000 0.216 204 A C 2.239 179.608 177.584 -0.358 0.000 1.152 204 A CA 1.464 53.280 52.037 -0.370 0.000 0.708 204 A CB -0.251 18.582 19.000 -0.278 0.000 0.805 204 A HN 0.477 nan 8.150 nan 0.000 0.460 205 S N -1.435 113.974 115.700 -0.484 0.000 2.593 205 S HA 0.342 4.812 4.470 0.000 0.000 0.217 205 S C 1.398 175.703 174.600 -0.492 0.000 0.966 205 S CA 0.708 58.584 58.200 -0.541 0.000 0.914 205 S CB 0.087 62.726 63.200 -0.934 0.000 0.776 205 S HN 1.513 nan 8.310 nan 0.000 0.523 206 G N 1.346 109.913 108.800 -0.387 0.000 2.136 206 G HA2 -0.239 3.721 3.960 0.000 0.000 0.242 206 G HA3 -0.239 3.721 3.960 0.000 0.000 0.242 206 G C -0.005 174.923 174.900 0.047 0.000 0.989 206 G CA -0.407 44.634 45.100 -0.099 0.000 0.682 206 G HN 0.351 nan 8.290 nan 0.000 0.522 207 F N 0.890 120.863 119.950 0.039 0.000 2.539 207 F HA 0.429 4.956 4.527 -0.000 0.000 0.340 207 F C 1.050 176.959 175.800 0.181 0.000 1.185 207 F CA -0.802 57.285 58.000 0.144 0.000 1.333 207 F CB 0.477 39.666 39.000 0.314 0.000 1.152 207 F HN -0.006 nan 8.300 nan 0.000 0.602 208 E N 1.076 121.491 120.200 0.359 0.000 2.134 208 E HA 0.127 4.477 4.350 0.000 0.000 0.278 208 E C -0.735 176.044 176.600 0.299 0.000 0.959 208 E CA -0.227 56.330 56.400 0.262 0.000 0.783 208 E CB 1.072 30.834 29.700 0.102 0.000 1.095 208 E HN 0.467 nan 8.360 nan 0.000 0.399 209 H N 2.138 121.367 119.070 0.265 0.000 2.727 209 H HA 0.117 4.673 4.556 0.000 0.000 0.330 209 H C 0.822 176.308 175.328 0.263 0.000 0.986 209 H CA -0.141 56.047 56.048 0.232 0.000 1.251 209 H CB 1.187 31.104 29.762 0.259 0.000 1.493 209 H HN 0.445 nan 8.280 nan 0.000 0.515 210 S N 4.737 120.405 115.700 -0.054 0.000 2.370 210 S HA -0.149 4.321 4.470 0.000 0.000 0.226 210 S C 1.883 176.624 174.600 0.234 0.000 1.033 210 S CA 0.851 59.130 58.200 0.130 0.000 1.011 210 S CB 0.010 63.288 63.200 0.129 0.000 0.852 210 S HN 0.560 nan 8.310 nan 0.000 0.457 211 I N 2.942 123.654 120.570 0.236 0.000 2.353 211 I HA 0.040 4.210 4.170 0.000 0.000 0.248 211 I C 3.023 179.407 176.117 0.445 0.000 1.119 211 I CA 0.773 62.262 61.300 0.316 0.000 1.417 211 I CB -2.127 36.080 38.000 0.345 0.000 1.078 211 I HN 0.384 nan 8.210 nan 0.000 0.421 212 A N 1.536 124.743 122.820 0.645 0.000 1.883 212 A HA -0.240 4.080 4.320 0.000 0.000 0.217 212 A C 2.097 180.104 177.584 0.706 0.000 1.186 212 A CA 2.031 54.465 52.037 0.661 0.000 0.624 212 A CB -0.849 18.474 19.000 0.539 0.000 0.822 212 A HN 0.399 nan 8.150 nan 0.000 0.444 213 N N -0.172 118.858 118.700 0.550 0.000 2.137 213 N HA -0.160 4.580 4.740 0.000 0.000 0.190 213 N C 1.591 177.206 175.510 0.176 0.000 1.017 213 N CA 1.707 54.964 53.050 0.344 0.000 0.859 213 N CB -0.537 38.167 38.487 0.362 0.000 1.002 213 N HN 0.588 nan 8.380 nan 0.000 0.428 214 M N -1.153 118.625 119.600 0.297 0.000 2.346 214 M HA -0.144 4.336 4.480 0.000 0.000 0.263 214 M C 1.512 177.922 176.300 0.183 0.000 1.064 214 M CA 1.158 56.607 55.300 0.249 0.000 1.083 214 M CB -0.160 32.570 32.600 0.217 0.000 1.399 214 M HN 0.142 nan 8.290 nan 0.000 0.435 215 F N 0.079 120.097 119.950 0.114 0.000 2.315 215 F HA 0.015 4.542 4.527 0.000 0.000 0.284 215 F C 2.111 177.885 175.800 -0.043 0.000 1.049 215 F CA 0.564 58.625 58.000 0.102 0.000 1.323 215 F CB -0.274 38.883 39.000 0.262 0.000 1.113 215 F HN -0.034 nan 8.300 nan 0.000 0.544 216 M N 1.488 120.957 119.600 -0.219 0.000 2.080 216 M HA -0.162 4.318 4.480 0.000 0.000 0.260 216 M C 1.851 177.804 176.300 -0.578 0.000 1.068 216 M CA 1.966 56.902 55.300 -0.606 0.000 1.109 216 M CB -1.041 31.073 32.600 -0.811 0.000 1.342 216 M HN 0.331 nan 8.290 nan 0.000 0.405 217 I N -0.420 119.837 120.570 -0.521 0.000 2.233 217 I HA -0.157 4.013 4.170 0.000 0.000 0.243 217 I C -0.537 175.251 176.117 -0.548 0.000 1.093 217 I CA 1.002 61.960 61.300 -0.571 0.000 1.380 217 I CB -2.185 35.338 38.000 -0.796 0.000 1.067 217 I HN 0.183 nan 8.210 nan 0.000 0.413 218 P HA -0.205 nan 4.420 nan 0.000 0.216 218 P C 1.785 178.859 177.300 -0.378 0.000 1.150 218 P CA 1.532 64.407 63.100 -0.375 0.000 0.843 218 P CB -0.025 31.520 31.700 -0.258 0.000 0.787 219 M N -0.580 118.709 119.600 -0.519 0.000 2.175 219 M HA 0.029 4.509 4.480 0.000 0.000 0.264 219 M C 1.971 178.055 176.300 -0.360 0.000 1.063 219 M CA 1.912 56.926 55.300 -0.478 0.000 1.119 219 M CB -1.570 30.596 32.600 -0.723 0.000 1.377 219 M HN -0.129 nan 8.290 nan 0.000 0.415 220 G N 0.190 108.765 108.800 -0.374 0.000 2.440 220 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 220 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 220 G C 1.559 176.301 174.900 -0.265 0.000 1.154 220 G CA 1.291 46.205 45.100 -0.310 0.000 0.767 220 G HN 0.533 nan 8.290 nan 0.000 0.552 221 I N 0.187 120.599 120.570 -0.263 0.000 2.233 221 I HA -0.123 4.047 4.170 0.000 0.000 0.243 221 I C 2.777 178.738 176.117 -0.260 0.000 1.093 221 I CA 0.450 61.623 61.300 -0.211 0.000 1.380 221 I CB -0.326 37.566 38.000 -0.181 0.000 1.067 221 I HN 0.024 nan 8.210 nan 0.000 0.413 222 V N 1.405 121.124 119.914 -0.325 0.000 2.295 222 V HA -0.290 3.830 4.120 0.000 0.000 0.246 222 V C 2.349 178.052 176.094 -0.652 0.000 1.049 222 V CA 1.909 63.945 62.300 -0.439 0.000 1.024 222 V CB -0.411 31.013 31.823 -0.665 0.000 0.648 222 V HN 0.323 nan 8.190 nan 0.000 0.447 223 I N -0.357 119.851 120.570 -0.604 0.000 2.226 223 I HA -0.225 3.945 4.170 0.000 0.000 0.245 223 I C 2.752 178.663 176.117 -0.344 0.000 1.100 223 I CA 1.530 62.503 61.300 -0.544 0.000 1.374 223 I CB -0.491 37.346 38.000 -0.271 0.000 1.057 223 I HN 0.220 nan 8.210 nan 0.000 0.413 224 R N 0.971 121.397 120.500 -0.124 0.000 2.189 224 R HA -0.150 4.190 4.340 0.000 0.000 0.223 224 R C 0.611 177.030 176.300 0.198 0.000 1.092 224 R CA 1.533 57.794 56.100 0.267 0.000 0.989 224 R CB -0.219 30.206 30.300 0.209 0.000 0.876 224 R HN 0.318 nan 8.270 nan 0.000 0.457 225 D N -1.488 118.805 120.400 -0.179 0.000 2.369 225 D HA 0.099 4.739 4.640 0.000 0.000 0.211 225 D C -0.106 175.726 176.300 -0.780 0.000 1.077 225 D CA 0.285 53.995 54.000 -0.483 0.000 0.842 225 D CB 0.379 40.725 40.800 -0.757 0.000 0.947 225 D HN 0.151 nan 8.370 nan 0.000 0.509 226 F N -0.241 119.650 119.950 -0.098 0.000 3.020 226 F HA 0.335 4.862 4.527 0.000 0.000 0.392 226 F C 0.669 176.497 175.800 0.046 0.000 1.018 226 F CA -0.875 57.074 58.000 -0.085 0.000 1.045 226 F CB -0.180 38.611 39.000 -0.347 0.000 1.261 226 F HN -0.218 nan 8.300 nan 0.000 0.549 227 A N 1.707 124.565 122.820 0.062 0.000 2.546 227 A HA 0.389 4.709 4.320 0.000 0.000 0.243 227 A C 0.905 178.617 177.584 0.212 0.000 1.063 227 A CA 0.391 52.399 52.037 -0.049 0.000 0.757 227 A CB -0.284 18.091 19.000 -1.041 0.000 0.991 227 A HN 0.363 nan 8.150 nan 0.000 0.503 228 S N 2.942 118.858 115.700 0.361 0.000 2.572 228 S HA 0.170 4.640 4.470 0.000 0.000 0.267 228 S C -1.835 172.997 174.600 0.387 0.000 1.361 228 S CA -0.227 58.178 58.200 0.342 0.000 1.009 228 S CB -0.085 63.287 63.200 0.287 0.000 0.888 228 S HN 0.526 nan 8.310 nan 0.000 0.553 229 P HA -0.031 nan 4.420 nan 0.000 0.218 229 P C 0.987 178.477 177.300 0.317 0.000 1.149 229 P CA 1.080 64.419 63.100 0.398 0.000 0.817 229 P CB -0.071 31.786 31.700 0.262 0.000 0.785 230 E N -1.039 119.297 120.200 0.226 0.000 2.118 230 E HA -0.197 4.153 4.350 0.000 0.000 0.195 230 E C 1.696 178.379 176.600 0.139 0.000 0.992 230 E CA 0.982 57.472 56.400 0.150 0.000 0.804 230 E CB -1.152 28.610 29.700 0.103 0.000 0.741 230 E HN 0.256 nan 8.360 nan 0.000 0.458 231 F N -0.059 119.892 119.950 0.002 0.000 1.997 231 F HA -0.220 4.307 4.527 -0.000 0.000 0.296 231 F C 1.724 177.511 175.800 -0.020 0.000 1.160 231 F CA 1.747 59.678 58.000 -0.115 0.000 1.176 231 F CB -0.691 38.174 39.000 -0.225 0.000 0.964 231 F HN 0.026 nan 8.300 nan 0.000 0.484 232 W N 0.531 122.083 121.300 0.420 0.000 2.292 232 W HA -0.286 4.374 4.660 0.000 0.000 0.304 232 W C 2.485 179.025 176.519 0.034 0.000 1.228 232 W CA 1.604 59.091 57.345 0.238 0.000 1.241 232 W CB -1.054 28.581 29.460 0.292 0.000 1.142 232 W HN 0.045 nan 8.180 nan 0.000 0.520 233 T N -0.634 114.077 114.554 0.261 0.000 2.896 233 T HA -0.016 4.334 4.350 0.000 0.000 0.263 233 T C 1.973 176.692 174.700 0.032 0.000 1.050 233 T CA 1.347 63.529 62.100 0.136 0.000 1.140 233 T CB -0.537 68.407 68.868 0.128 0.000 0.877 233 T HN 0.200 nan 8.240 nan 0.000 0.457 234 A N 1.522 124.319 122.820 -0.038 0.000 1.929 234 A HA -0.001 4.319 4.320 0.000 0.000 0.216 234 A C 2.500 179.997 177.584 -0.144 0.000 1.176 234 A CA 1.502 53.483 52.037 -0.094 0.000 0.628 234 A CB -0.751 18.175 19.000 -0.123 0.000 0.816 234 A HN 0.453 nan 8.150 nan 0.000 0.444 235 V N -3.223 116.535 119.914 -0.259 0.000 2.951 235 V HA 0.403 4.523 4.120 0.000 0.000 0.255 235 V C 1.536 177.594 176.094 -0.060 0.000 1.088 235 V CA 0.552 62.709 62.300 -0.239 0.000 1.109 235 V CB -1.464 30.058 31.823 -0.501 0.000 0.724 235 V HN 1.481 nan 8.190 nan 0.000 0.471 236 G N -0.044 108.757 108.800 0.002 0.000 2.248 236 G HA2 -0.179 3.781 3.960 0.000 0.000 0.263 236 G HA3 -0.179 3.781 3.960 0.000 0.000 0.263 236 G C -0.016 174.940 174.900 0.093 0.000 1.082 236 G CA 0.631 45.760 45.100 0.049 0.000 0.863 236 G HN 1.053 nan 8.290 nan 0.000 0.495 237 S N -1.491 114.328 115.700 0.199 0.000 2.880 237 S HA 1.042 5.512 4.470 0.000 0.000 0.308 237 S C -0.501 174.243 174.600 0.240 0.000 1.195 237 S CA 0.570 58.898 58.200 0.214 0.000 0.866 237 S CB 1.597 64.981 63.200 0.306 0.000 1.254 237 S HN 2.136 nan 8.310 nan 0.000 0.571 238 A N 0.839 123.657 122.820 -0.004 0.000 2.594 238 A HA 0.705 5.025 4.320 0.000 0.000 0.296 238 A C -2.670 174.532 177.584 -0.635 0.000 1.061 238 A CA -1.058 50.684 52.037 -0.493 0.000 0.689 238 A CB 0.540 19.345 19.000 -0.324 0.000 1.280 238 A HN 0.429 nan 8.150 nan 0.000 0.406 239 P HA -0.243 nan 4.420 nan 0.000 0.220 239 P C 0.819 177.997 177.300 -0.203 0.000 1.155 239 P CA 2.102 64.965 63.100 -0.396 0.000 0.880 239 P CB 0.272 31.727 31.700 -0.410 0.000 0.790 240 E N -1.965 118.086 120.200 -0.249 0.000 2.418 240 E HA -0.092 4.258 4.350 0.000 0.000 0.197 240 E C 1.640 178.120 176.600 -0.200 0.000 1.026 240 E CA 0.390 56.691 56.400 -0.165 0.000 0.862 240 E CB -1.020 28.594 29.700 -0.143 0.000 0.799 240 E HN 0.200 nan 8.360 nan 0.000 0.518 241 N N -0.336 118.117 118.700 -0.412 0.000 2.512 241 N HA -0.062 4.678 4.740 0.000 0.000 0.183 241 N C -0.561 174.568 175.510 -0.635 0.000 1.073 241 N CA 0.530 53.206 53.050 -0.622 0.000 0.911 241 N CB 0.198 38.106 38.487 -0.966 0.000 0.964 241 N HN 0.069 nan 8.380 nan 0.000 0.447 242 F N -0.747 119.258 119.950 0.092 0.000 2.677 242 F HA 0.271 4.798 4.527 0.000 0.000 0.388 242 F C 1.513 177.375 175.800 0.103 0.000 1.400 242 F CA -0.786 57.290 58.000 0.127 0.000 1.162 242 F CB -0.438 38.651 39.000 0.147 0.000 1.135 242 F HN -0.124 nan 8.300 nan 0.000 0.516 243 S N -1.497 114.325 115.700 0.204 0.000 2.440 243 S HA -0.220 4.250 4.470 0.000 0.000 0.238 243 S C 1.541 176.193 174.600 0.086 0.000 1.010 243 S CA 1.498 59.765 58.200 0.111 0.000 0.972 243 S CB -0.623 62.628 63.200 0.086 0.000 0.774 243 S HN 0.550 nan 8.310 nan 0.000 0.501 244 H N 0.458 119.596 119.070 0.114 0.000 2.544 244 H HA 0.303 4.859 4.556 0.000 0.000 0.269 244 H C 0.295 175.636 175.328 0.021 0.000 0.970 244 H CA 0.139 56.222 56.048 0.059 0.000 1.219 244 H CB 0.071 29.847 29.762 0.024 0.000 1.421 244 H HN 0.373 nan 8.280 nan 0.000 0.555 245 L N 3.530 124.833 121.223 0.133 0.000 2.449 245 L HA 0.003 4.343 4.340 0.000 0.000 0.266 245 L C 0.381 177.258 176.870 0.012 0.000 1.321 245 L CA 0.188 55.055 54.840 0.044 0.000 1.194 245 L CB -0.627 41.443 42.059 0.018 0.000 1.384 245 L HN 0.172 nan 8.230 nan 0.000 0.438 246 T N -2.712 111.857 114.554 0.026 0.000 2.912 246 T HA 0.294 4.644 4.350 0.000 0.000 0.299 246 T C 1.028 175.771 174.700 0.073 0.000 1.052 246 T CA -0.819 61.291 62.100 0.016 0.000 0.996 246 T CB 2.154 71.014 68.868 -0.012 0.000 1.070 246 T HN -0.100 nan 8.240 nan 0.000 0.465 247 V N 2.121 122.080 119.914 0.076 0.000 2.278 247 V HA -0.220 3.900 4.120 0.000 0.000 0.251 247 V C 2.614 178.782 176.094 0.123 0.000 1.062 247 V CA 2.627 65.015 62.300 0.147 0.000 1.038 247 V CB -0.822 31.059 31.823 0.097 0.000 0.646 247 V HN 0.940 nan 8.190 nan 0.000 0.447 248 M N -0.308 119.326 119.600 0.057 0.000 2.175 248 M HA -0.088 4.392 4.480 0.000 0.000 0.264 248 M C 1.929 178.252 176.300 0.039 0.000 1.063 248 M CA 1.475 56.790 55.300 0.025 0.000 1.119 248 M CB -0.740 31.864 32.600 0.007 0.000 1.377 248 M HN 0.312 nan 8.290 nan 0.000 0.415 249 N N -0.263 118.477 118.700 0.065 0.000 2.036 249 N HA -0.216 4.524 4.740 0.000 0.000 0.195 249 N C 1.643 177.243 175.510 0.149 0.000 1.037 249 N CA 1.676 54.785 53.050 0.098 0.000 0.855 249 N CB -0.639 37.909 38.487 0.102 0.000 1.033 249 N HN 0.388 nan 8.380 nan 0.000 0.423 250 F N 2.003 121.961 119.950 0.014 0.000 2.069 250 F HA -0.078 4.449 4.527 -0.000 0.000 0.298 250 F C 2.211 178.032 175.800 0.036 0.000 1.113 250 F CA 1.129 59.138 58.000 0.016 0.000 1.214 250 F CB -0.843 38.158 39.000 0.001 0.000 0.978 250 F HN -0.031 nan 8.300 nan 0.000 0.474 251 I N 0.289 120.625 120.570 -0.390 0.000 2.179 251 I HA -0.305 3.865 4.170 0.000 0.000 0.242 251 I C 2.554 178.552 176.117 -0.198 0.000 1.088 251 I CA 2.030 63.036 61.300 -0.491 0.000 1.357 251 I CB -0.990 36.838 38.000 -0.286 0.000 1.051 251 I HN 0.406 nan 8.210 nan 0.000 0.409 252 T N -2.740 111.776 114.554 -0.063 0.000 2.894 252 T HA -0.063 4.287 4.350 0.000 0.000 0.258 252 T C 1.507 176.257 174.700 0.083 0.000 1.043 252 T CA 0.886 62.996 62.100 0.017 0.000 1.141 252 T CB -0.164 68.722 68.868 0.029 0.000 0.873 252 T HN 0.098 nan 8.240 nan 0.000 0.449 253 D N 0.723 121.179 120.400 0.093 0.000 2.349 253 D HA 0.141 4.781 4.640 0.000 0.000 0.215 253 D C 1.641 178.019 176.300 0.130 0.000 1.016 253 D CA 0.272 54.351 54.000 0.131 0.000 0.870 253 D CB 0.104 40.982 40.800 0.129 0.000 0.917 253 D HN 0.516 nan 8.370 nan 0.000 0.524 254 N N -0.428 118.343 118.700 0.117 0.000 3.013 254 N HA -0.057 4.683 4.740 0.000 0.000 0.250 254 N C 1.569 177.124 175.510 0.075 0.000 0.997 254 N CA -0.217 52.919 53.050 0.144 0.000 1.052 254 N CB -0.221 38.433 38.487 0.277 0.000 1.663 254 N HN -0.060 nan 8.380 nan 0.000 0.641 255 L N 2.517 123.728 121.223 -0.020 0.000 2.012 255 L HA 0.031 4.371 4.340 0.000 0.000 0.210 255 L C 2.243 179.090 176.870 -0.038 0.000 1.073 255 L CA 1.385 56.182 54.840 -0.071 0.000 0.748 255 L CB -0.732 41.080 42.059 -0.412 0.000 0.891 255 L HN 0.278 nan 8.230 nan 0.000 0.431 256 I N -0.361 120.182 120.570 -0.045 0.000 2.076 256 I HA -0.233 3.937 4.170 0.000 0.000 0.237 256 I C -0.360 175.742 176.117 -0.026 0.000 1.059 256 I CA 1.620 62.921 61.300 0.001 0.000 1.317 256 I CB -1.525 36.518 38.000 0.072 0.000 1.037 256 I HN 0.239 nan 8.210 nan 0.000 0.398 257 P HA -0.075 nan 4.420 nan 0.000 0.219 257 P C 1.887 179.033 177.300 -0.258 0.000 1.150 257 P CA 1.037 63.884 63.100 -0.422 0.000 0.814 257 P CB 0.035 31.284 31.700 -0.752 0.000 0.787 258 V N -0.691 119.150 119.914 -0.122 0.000 2.379 258 V HA -0.201 3.919 4.120 0.000 0.000 0.245 258 V C 2.550 178.618 176.094 -0.043 0.000 1.044 258 V CA 2.384 64.647 62.300 -0.062 0.000 1.036 258 V CB -1.718 30.124 31.823 0.032 0.000 0.664 258 V HN 0.171 nan 8.190 nan 0.000 0.453 259 T N -0.188 114.353 114.554 -0.022 0.000 2.720 259 T HA -0.151 4.199 4.350 0.000 0.000 0.268 259 T C 1.758 176.448 174.700 -0.016 0.000 1.037 259 T CA 1.730 63.824 62.100 -0.011 0.000 1.144 259 T CB -0.249 68.579 68.868 -0.068 0.000 0.864 259 T HN 0.338 nan 8.240 nan 0.000 0.444 260 I N 0.402 120.943 120.570 -0.048 0.000 2.202 260 I HA -0.040 4.130 4.170 0.000 0.000 0.242 260 I C 2.848 178.936 176.117 -0.049 0.000 1.091 260 I CA 1.188 62.468 61.300 -0.033 0.000 1.368 260 I CB -0.717 37.265 38.000 -0.029 0.000 1.058 260 I HN 0.312 nan 8.210 nan 0.000 0.410 261 G N 0.704 109.447 108.800 -0.096 0.000 2.469 261 G HA2 -0.300 3.660 3.960 0.000 0.000 0.220 261 G HA3 -0.300 3.660 3.960 0.000 0.000 0.220 261 G C 1.353 176.203 174.900 -0.084 0.000 1.136 261 G CA 1.281 46.321 45.100 -0.101 0.000 0.759 261 G HN 0.466 nan 8.290 nan 0.000 0.562 262 N N 0.013 118.670 118.700 -0.070 0.000 2.084 262 N HA -0.059 4.681 4.740 0.000 0.000 0.190 262 N C 2.171 177.614 175.510 -0.111 0.000 1.030 262 N CA 0.879 53.877 53.050 -0.088 0.000 0.849 262 N CB -0.156 38.298 38.487 -0.055 0.000 1.012 262 N HN 0.295 nan 8.380 nan 0.000 0.423 263 I N 1.105 121.641 120.570 -0.056 0.000 2.286 263 I HA -0.225 3.945 4.170 0.000 0.000 0.248 263 I C 1.892 178.005 176.117 -0.007 0.000 1.115 263 I CA 1.030 62.309 61.300 -0.036 0.000 1.392 263 I CB -0.103 37.939 38.000 0.070 0.000 1.065 263 I HN 0.165 nan 8.210 nan 0.000 0.418 264 I N 0.272 120.832 120.570 -0.016 0.000 2.493 264 I HA -0.161 4.009 4.170 0.000 0.000 0.254 264 I C 2.571 178.664 176.117 -0.039 0.000 1.160 264 I CA 1.166 62.456 61.300 -0.015 0.000 1.445 264 I CB -0.803 37.184 38.000 -0.020 0.000 1.086 264 I HN 0.263 nan 8.210 nan 0.000 0.433 265 G N 0.715 109.472 108.800 -0.071 0.000 2.432 265 G HA2 -0.176 3.784 3.960 0.000 0.000 0.219 265 G HA3 -0.176 3.784 3.960 0.000 0.000 0.219 265 G C 1.658 176.511 174.900 -0.078 0.000 1.135 265 G CA 0.880 45.927 45.100 -0.089 0.000 0.767 265 G HN 0.496 nan 8.290 nan 0.000 0.550 266 G N 0.628 109.386 108.800 -0.070 0.000 2.408 266 G HA2 0.161 4.121 3.960 0.000 0.000 0.213 266 G HA3 0.161 4.121 3.960 0.000 0.000 0.213 266 G C 1.793 176.705 174.900 0.020 0.000 1.177 266 G CA 1.157 46.243 45.100 -0.024 0.000 0.802 266 G HN 0.504 nan 8.290 nan 0.000 0.533 267 G N 1.004 109.830 108.800 0.043 0.000 2.469 267 G HA2 -0.203 3.757 3.960 0.000 0.000 0.219 267 G HA3 -0.203 3.757 3.960 0.000 0.000 0.219 267 G C 1.783 176.697 174.900 0.024 0.000 1.150 267 G CA 0.770 45.898 45.100 0.047 0.000 0.763 267 G HN 0.379 nan 8.290 nan 0.000 0.561 268 L N -0.272 120.953 121.223 0.004 0.000 1.971 268 L HA -0.107 4.233 4.340 0.000 0.000 0.215 268 L C 3.012 179.872 176.870 -0.016 0.000 1.072 268 L CA 1.222 56.059 54.840 -0.006 0.000 0.758 268 L CB -0.409 41.635 42.059 -0.025 0.000 0.889 268 L HN 0.228 nan 8.230 nan 0.000 0.433 269 L N -1.254 119.941 121.223 -0.047 0.000 2.093 269 L HA -0.195 4.145 4.340 0.000 0.000 0.208 269 L C 2.507 179.317 176.870 -0.100 0.000 1.085 269 L CA 0.782 55.565 54.840 -0.094 0.000 0.755 269 L CB -0.371 41.601 42.059 -0.145 0.000 0.904 269 L HN 0.112 nan 8.230 nan 0.000 0.435 270 V N 0.200 120.075 119.914 -0.064 0.000 2.295 270 V HA -0.233 3.887 4.120 0.000 0.000 0.246 270 V C 2.607 178.725 176.094 0.040 0.000 1.049 270 V CA 2.052 64.328 62.300 -0.040 0.000 1.024 270 V CB -1.113 30.695 31.823 -0.025 0.000 0.648 270 V HN 0.574 nan 8.190 nan 0.000 0.447 271 G N -0.286 108.555 108.800 0.069 0.000 2.480 271 G HA2 -0.292 3.668 3.960 0.000 0.000 0.216 271 G HA3 -0.292 3.668 3.960 0.000 0.000 0.216 271 G C 1.578 176.579 174.900 0.167 0.000 1.200 271 G CA 1.271 46.459 45.100 0.146 0.000 0.782 271 G HN 0.430 nan 8.290 nan 0.000 0.554 272 L N 0.630 121.907 121.223 0.090 0.000 2.042 272 L HA -0.021 4.319 4.340 0.000 0.000 0.210 272 L C 2.974 179.890 176.870 0.075 0.000 1.076 272 L CA 2.573 57.464 54.840 0.084 0.000 0.749 272 L CB -0.879 41.202 42.059 0.037 0.000 0.893 272 L HN 0.225 nan 8.230 nan 0.000 0.432 273 T N -1.534 113.028 114.554 0.013 0.000 2.622 273 T HA -0.274 4.076 4.350 0.000 0.000 0.266 273 T C 1.657 176.385 174.700 0.047 0.000 1.047 273 T CA 1.914 64.002 62.100 -0.019 0.000 1.159 273 T CB -0.575 68.198 68.868 -0.158 0.000 0.863 273 T HN 0.480 nan 8.240 nan 0.000 0.422 274 Y N -0.265 120.000 120.300 -0.058 0.000 2.193 274 Y HA -0.202 4.348 4.550 0.000 0.000 0.285 274 Y C 1.858 177.650 175.900 -0.180 0.000 1.166 274 Y CA 1.040 59.061 58.100 -0.132 0.000 1.181 274 Y CB -0.451 37.908 38.460 -0.169 0.000 0.976 274 Y HN 0.353 nan 8.280 nan 0.000 0.520 275 W N -1.866 119.376 121.300 -0.097 0.000 2.539 275 W HA 0.003 4.663 4.660 -0.000 0.000 0.281 275 W C 2.466 178.938 176.519 -0.078 0.000 1.220 275 W CA 1.154 58.406 57.345 -0.154 0.000 1.332 275 W CB -0.589 28.825 29.460 -0.076 0.000 1.095 275 W HN -0.307 nan 8.180 nan 0.000 0.571 276 V N 1.076 121.090 119.914 0.166 0.000 2.313 276 V HA -0.381 3.739 4.120 0.000 0.000 0.253 276 V C 1.891 178.003 176.094 0.030 0.000 1.070 276 V CA 2.016 64.374 62.300 0.097 0.000 1.057 276 V CB -0.681 31.188 31.823 0.077 0.000 0.653 276 V HN 0.169 nan 8.190 nan 0.000 0.450 277 I N -1.944 118.596 120.570 -0.050 0.000 2.202 277 I HA -0.247 3.923 4.170 0.000 0.000 0.242 277 I C 2.102 178.084 176.117 -0.225 0.000 1.091 277 I CA 1.779 63.008 61.300 -0.118 0.000 1.368 277 I CB -0.232 37.701 38.000 -0.112 0.000 1.058 277 I HN 0.325 nan 8.210 nan 0.000 0.410 278 Y N 0.574 120.517 120.300 -0.594 0.000 2.502 278 Y HA 0.149 4.699 4.550 0.001 0.000 0.295 278 Y C 1.254 177.003 175.900 -0.252 0.000 1.193 278 Y CA 0.335 57.980 58.100 -0.758 0.000 1.295 278 Y CB 0.167 37.479 38.460 -1.914 0.000 1.059 278 Y HN 0.078 nan 8.280 nan 0.000 0.514 279 L N 1.287 122.545 121.223 0.059 0.000 2.968 279 L HA 0.235 4.575 4.340 0.000 0.000 0.235 279 L C 1.105 177.969 176.870 -0.010 0.000 1.323 279 L CA -0.234 54.678 54.840 0.120 0.000 1.159 279 L CB -0.783 41.379 42.059 0.171 0.000 1.523 279 L HN 0.140 nan 8.230 nan 0.000 0.468 280 R N 0.000 120.426 120.500 -0.123 0.000 2.786 280 R HA 0.000 4.340 4.340 0.000 0.000 0.208 280 R CA 0.000 56.028 56.100 -0.119 0.000 0.921 280 R CB 0.000 30.193 30.300 -0.179 0.000 0.687 280 R HN 0.000 nan 8.270 nan 0.000 0.535