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 2vn3_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDADKLPHTK VTLVAPPQVH PHEQATKSGP KVVEFTMTIE EKKMVIDDKG DATA SEQUENCE TTLQAMTFNG SMPGPTLVVH EGDYVQLTLV NPATNAMPHN VDFHGATGAL DATA SEQUENCE GGAKLTNVNP GEQATLRFKA DRSGTFVYHC APEGMVPWHV VSGMSGTLMV DATA SEQUENCE LPRDGLKDPQ GKPLHYDRAY TIGEFDLYIP KGPDGKYKDY ATLAESYGDT DATA SEQUENCE VQVMRTLTPS HIVFNGKVGA LTGANALTAK VGETVLLIHS QANRDTRPHL DATA SEQUENCE IGGHGDWVWE TGKFANPPQR DLETWFIRGG SAGAALYTFK QPGVYAYLNH DATA SEQUENCE NLIEAFELGA AGHIKVEGKW NDDLMKQIKA PAPIPR 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.028 176.000 0.046 0.000 1.003 1 Q CA 0.000 55.850 55.803 0.078 0.000 1.022 1 Q CB 0.000 28.770 28.738 0.053 0.000 1.108 2 D N 0.561 120.965 120.400 0.008 0.000 7.011 2 D HA -0.048 3.631 4.640 -1.602 0.000 0.125 2 D C 1.108 177.325 176.300 -0.138 0.000 1.093 2 D CA 0.964 54.934 54.000 -0.050 0.000 0.765 2 D CB -0.015 40.759 40.800 -0.042 0.000 1.507 2 D HN 1.205 nan 8.370 nan 0.000 0.865 3 A N 4.158 126.799 122.820 -0.300 0.000 2.119 3 A HA -0.135 3.224 4.320 -1.602 0.000 0.216 3 A C 1.705 179.085 177.584 -0.340 0.000 1.152 3 A CA 0.802 52.460 52.037 -0.632 0.000 0.708 3 A CB 0.237 18.548 19.000 -1.149 0.000 0.805 3 A HN 0.573 nan 8.150 nan 0.000 0.460 4 D N 0.062 120.352 120.400 -0.184 0.000 2.269 4 D HA -0.030 3.649 4.640 -1.602 0.000 0.208 4 D C 2.136 178.399 176.300 -0.060 0.000 0.963 4 D CA 1.447 55.393 54.000 -0.090 0.000 0.864 4 D CB -0.053 40.707 40.800 -0.066 0.000 0.936 4 D HN 0.572 nan 8.370 nan 0.000 0.505 5 K N 0.725 121.083 120.400 -0.069 0.000 2.362 5 K HA 0.006 3.364 4.320 -1.602 0.000 0.200 5 K C 1.374 177.956 176.600 -0.031 0.000 1.046 5 K CA 0.488 56.748 56.287 -0.044 0.000 0.952 5 K CB -0.730 31.747 32.500 -0.038 0.000 0.753 5 K HN 0.175 nan 8.250 nan 0.000 0.466 6 L N 1.504 122.704 121.223 -0.039 0.000 2.375 6 L HA 0.301 3.679 4.340 -1.602 0.000 0.271 6 L C -2.010 174.904 176.870 0.073 0.000 1.107 6 L CA -2.429 52.403 54.840 -0.015 0.000 0.806 6 L CB 1.229 43.244 42.059 -0.073 0.000 1.146 6 L HN 0.137 nan 8.230 nan 0.000 0.447 7 P HA 0.051 nan 4.420 nan 0.000 0.269 7 P C -1.035 176.364 177.300 0.165 0.000 1.215 7 P CA 0.124 63.282 63.100 0.097 0.000 0.780 7 P CB 0.485 32.203 31.700 0.030 0.000 0.898 8 H N -0.217 118.812 119.070 -0.068 0.000 2.529 8 H HA 0.442 4.037 4.556 -1.602 0.000 0.348 8 H C -0.192 175.085 175.328 -0.086 0.000 1.152 8 H CA -0.561 55.438 56.048 -0.081 0.000 1.202 8 H CB 1.914 31.625 29.762 -0.085 0.000 1.562 8 H HN 0.321 nan 8.280 nan 0.000 0.515 9 T N 2.753 117.287 114.554 -0.033 0.000 2.893 9 T HA 0.271 3.659 4.350 -1.602 0.000 0.293 9 T C -0.353 174.252 174.700 -0.159 0.000 1.027 9 T CA -0.955 61.095 62.100 -0.083 0.000 0.988 9 T CB 1.922 70.729 68.868 -0.102 0.000 1.043 9 T HN 0.387 nan 8.240 nan 0.000 0.461 10 K N 1.682 121.991 120.400 -0.152 0.000 2.185 10 K HA 0.696 4.054 4.320 -1.602 0.000 0.269 10 K C -0.990 175.449 176.600 -0.269 0.000 0.987 10 K CA -0.724 55.436 56.287 -0.210 0.000 0.865 10 K CB 1.819 34.244 32.500 -0.124 0.000 1.090 10 K HN 0.247 nan 8.250 nan 0.000 0.450 11 V N 2.402 122.056 119.914 -0.434 0.000 2.459 11 V HA 0.234 3.392 4.120 -1.602 0.000 0.295 11 V C -0.271 175.654 176.094 -0.282 0.000 1.029 11 V CA -0.659 61.364 62.300 -0.462 0.000 0.874 11 V CB 2.008 33.328 31.823 -0.838 0.000 0.985 11 V HN 0.759 nan 8.190 nan 0.000 0.438 12 T N 6.638 121.087 114.554 -0.175 0.000 2.733 12 T HA 0.517 3.905 4.350 -1.602 0.000 0.294 12 T C -0.018 174.690 174.700 0.012 0.000 0.956 12 T CA -0.151 61.918 62.100 -0.051 0.000 0.987 12 T CB 0.324 69.182 68.868 -0.016 0.000 0.920 12 T HN 0.324 nan 8.240 nan 0.000 0.470 13 L N 3.765 125.045 121.223 0.095 0.000 2.452 13 L HA 0.550 3.928 4.340 -1.602 0.000 0.267 13 L C 0.507 177.483 176.870 0.177 0.000 1.188 13 L CA -0.483 54.476 54.840 0.198 0.000 0.821 13 L CB 0.592 42.784 42.059 0.221 0.000 1.102 13 L HN 0.409 nan 8.230 nan 0.000 0.470 14 V N -0.562 119.480 119.914 0.213 0.000 3.046 14 V HA 0.857 4.015 4.120 -1.602 0.000 0.316 14 V C -0.054 176.125 176.094 0.142 0.000 1.104 14 V CA -1.044 61.352 62.300 0.159 0.000 1.006 14 V CB 1.611 33.529 31.823 0.159 0.000 1.058 14 V HN 0.812 nan 8.190 nan 0.000 0.440 15 A N 2.754 125.642 122.820 0.114 0.000 2.388 15 A HA 0.752 4.110 4.320 -1.602 0.000 0.257 15 A C -2.312 175.333 177.584 0.102 0.000 1.095 15 A CA -1.382 50.715 52.037 0.100 0.000 0.791 15 A CB -0.474 18.574 19.000 0.080 0.000 1.029 15 A HN 0.831 nan 8.150 nan 0.000 0.489 16 P HA 0.091 nan 4.420 nan 0.000 0.268 16 P C -1.884 175.471 177.300 0.092 0.000 1.208 16 P CA -0.709 62.446 63.100 0.091 0.000 0.777 16 P CB 0.143 31.888 31.700 0.075 0.000 0.875 17 P HA 0.006 nan 4.420 nan 0.000 0.253 17 P C -0.122 177.324 177.300 0.244 0.000 1.260 17 P CA 0.636 63.828 63.100 0.153 0.000 0.800 17 P CB 0.406 32.178 31.700 0.120 0.000 1.162 18 Q N 0.121 120.032 119.800 0.186 0.000 2.317 18 Q HA 0.369 3.747 4.340 -1.602 0.000 0.229 18 Q C -0.077 175.982 176.000 0.099 0.000 0.984 18 Q CA -0.500 55.387 55.803 0.140 0.000 0.911 18 Q CB 1.297 30.108 28.738 0.122 0.000 1.217 18 Q HN -0.094 nan 8.270 nan 0.000 0.501 19 V N 1.332 121.287 119.914 0.069 0.000 2.656 19 V HA 0.173 3.331 4.120 -1.602 0.000 0.307 19 V C 0.131 176.284 176.094 0.098 0.000 1.051 19 V CA -0.986 61.340 62.300 0.044 0.000 0.893 19 V CB 1.500 33.329 31.823 0.009 0.000 0.999 19 V HN 0.859 nan 8.190 nan 0.000 0.426 20 H N 3.282 122.463 119.070 0.185 0.000 2.948 20 H HA 0.145 3.740 4.556 -1.602 0.000 0.351 20 H C -2.584 172.921 175.328 0.294 0.000 1.079 20 H CA -1.609 54.558 56.048 0.198 0.000 1.407 20 H CB 0.208 30.083 29.762 0.189 0.000 1.373 20 H HN 0.320 nan 8.280 nan 0.000 0.605 21 P HA -0.012 nan 4.420 nan 0.000 0.262 21 P C -0.321 177.202 177.300 0.372 0.000 1.182 21 P CA 0.935 64.169 63.100 0.223 0.000 0.761 21 P CB 0.230 32.013 31.700 0.138 0.000 0.795 22 H N 0.067 119.231 119.070 0.158 0.000 3.014 22 H HA 0.456 4.051 4.556 -1.602 0.000 0.337 22 H C -1.049 174.354 175.328 0.125 0.000 1.320 22 H CA -0.961 55.198 56.048 0.184 0.000 1.128 22 H CB 1.057 30.926 29.762 0.178 0.000 1.862 22 H HN 0.306 nan 8.280 nan 0.000 0.536 23 E N 0.656 120.992 120.200 0.226 0.000 2.277 23 E HA 0.172 3.561 4.350 -1.602 0.000 0.274 23 E C 0.261 177.036 176.600 0.291 0.000 1.022 23 E CA -0.514 55.962 56.400 0.125 0.000 0.853 23 E CB 2.395 32.141 29.700 0.075 0.000 1.086 23 E HN 0.527 nan 8.360 nan 0.000 0.397 24 Q N 0.945 120.802 119.800 0.095 0.000 1.714 24 Q HA 0.180 3.558 4.340 -1.602 0.000 0.383 24 Q C 0.274 176.378 176.000 0.173 0.000 0.936 24 Q CA 0.009 55.877 55.803 0.108 0.000 0.888 24 Q CB -0.203 28.452 28.738 -0.138 0.000 0.973 24 Q HN 0.589 nan 8.270 nan 0.000 0.420 25 A N 0.954 123.795 122.820 0.034 0.000 2.540 25 A HA 0.241 3.600 4.320 -1.602 0.000 0.239 25 A C -0.103 177.461 177.584 -0.032 0.000 1.061 25 A CA 0.545 52.590 52.037 0.013 0.000 0.758 25 A CB 0.279 19.264 19.000 -0.025 0.000 0.991 25 A HN 0.272 nan 8.150 nan 0.000 0.502 26 T N 0.957 115.457 114.554 -0.090 0.000 2.893 26 T HA 0.447 3.835 4.350 -1.602 0.000 0.293 26 T C 0.655 175.286 174.700 -0.115 0.000 1.027 26 T CA -0.628 61.373 62.100 -0.165 0.000 0.988 26 T CB 1.142 69.767 68.868 -0.406 0.000 1.043 26 T HN 0.647 nan 8.240 nan 0.000 0.461 27 K N 1.459 121.803 120.400 -0.094 0.000 2.379 27 K HA 0.194 3.553 4.320 -1.602 0.000 0.194 27 K C 1.184 177.743 176.600 -0.069 0.000 1.031 27 K CA -0.073 56.174 56.287 -0.067 0.000 1.037 27 K CB 0.296 32.765 32.500 -0.052 0.000 0.824 27 K HN 0.490 nan 8.250 nan 0.000 0.516 28 S N 0.034 115.678 115.700 -0.094 0.000 2.587 28 S HA 0.263 3.771 4.470 -1.602 0.000 0.260 28 S C 0.361 174.917 174.600 -0.074 0.000 1.353 28 S CA -0.374 57.775 58.200 -0.084 0.000 0.995 28 S CB 0.665 63.805 63.200 -0.101 0.000 0.912 28 S HN 0.274 nan 8.310 nan 0.000 0.568 29 G N 1.078 109.850 108.800 -0.046 0.000 2.511 29 G HA2 0.605 3.603 3.960 -1.602 0.000 0.318 29 G HA3 0.605 3.603 3.960 -1.602 0.000 0.318 29 G C -3.039 171.859 174.900 -0.004 0.000 1.210 29 G CA -1.749 43.338 45.100 -0.021 0.000 0.969 29 G HN 0.603 nan 8.290 nan 0.000 0.484 30 P HA 0.311 nan 4.420 nan 0.000 0.257 30 P C 0.162 177.495 177.300 0.055 0.000 1.162 30 P CA 0.572 63.709 63.100 0.062 0.000 0.762 30 P CB 0.252 32.014 31.700 0.103 0.000 0.753 31 K N 1.722 122.150 120.400 0.046 0.000 2.313 31 K HA 0.618 3.977 4.320 -1.602 0.000 0.235 31 K C -0.668 175.915 176.600 -0.029 0.000 1.035 31 K CA -0.625 55.658 56.287 -0.006 0.000 0.868 31 K CB 1.025 33.507 32.500 -0.031 0.000 1.232 31 K HN 0.212 nan 8.250 nan 0.000 0.459 32 V N 2.361 122.148 119.914 -0.212 0.000 2.304 32 V HA 0.280 3.439 4.120 -1.602 0.000 0.269 32 V C -0.395 175.474 176.094 -0.374 0.000 1.036 32 V CA -0.878 61.200 62.300 -0.370 0.000 0.840 32 V CB 0.793 32.109 31.823 -0.846 0.000 1.036 32 V HN 0.532 nan 8.190 nan 0.000 0.466 33 V N 4.892 124.671 119.914 -0.226 0.000 2.432 33 V HA 0.306 3.464 4.120 -1.602 0.000 0.271 33 V C 0.342 176.227 176.094 -0.348 0.000 1.046 33 V CA -0.477 61.658 62.300 -0.275 0.000 0.945 33 V CB 0.937 32.650 31.823 -0.182 0.000 0.992 33 V HN 0.835 nan 8.190 nan 0.000 0.471 34 E N 4.023 123.962 120.200 -0.436 0.000 2.156 34 E HA 0.622 4.011 4.350 -1.602 0.000 0.279 34 E C -1.376 174.938 176.600 -0.477 0.000 0.965 34 E CA -0.284 55.936 56.400 -0.300 0.000 0.789 34 E CB 1.594 31.205 29.700 -0.149 0.000 1.098 34 E HN 0.563 nan 8.360 nan 0.000 0.397 35 F N 0.436 120.340 119.950 -0.078 0.000 2.588 35 F HA 0.446 4.013 4.527 -1.600 0.000 0.314 35 F C 0.316 176.101 175.800 -0.024 0.000 1.069 35 F CA -0.800 57.167 58.000 -0.055 0.000 0.931 35 F CB 2.391 41.358 39.000 -0.055 0.000 1.260 35 F HN 0.180 nan 8.300 nan 0.000 0.465 36 T N 2.962 117.635 114.554 0.198 0.000 2.886 36 T HA 0.743 4.131 4.350 -1.602 0.000 0.292 36 T C -1.055 173.728 174.700 0.137 0.000 1.012 36 T CA -0.507 61.674 62.100 0.135 0.000 0.982 36 T CB 0.820 69.738 68.868 0.083 0.000 1.018 36 T HN 0.585 nan 8.240 nan 0.000 0.451 37 M N 2.934 122.612 119.600 0.129 0.000 2.501 37 M HA 0.422 3.941 4.480 -1.602 0.000 0.293 37 M C -1.020 175.363 176.300 0.139 0.000 1.192 37 M CA -0.746 54.640 55.300 0.143 0.000 0.886 37 M CB 2.909 35.606 32.600 0.161 0.000 1.710 37 M HN 0.583 nan 8.290 nan 0.000 0.457 38 T N 3.037 117.662 114.554 0.118 0.000 2.815 38 T HA 0.549 3.938 4.350 -1.602 0.000 0.289 38 T C -0.097 174.613 174.700 0.017 0.000 1.000 38 T CA -0.550 61.590 62.100 0.065 0.000 0.958 38 T CB 0.652 69.547 68.868 0.044 0.000 0.944 38 T HN 0.436 nan 8.240 nan 0.000 0.442 39 I N 2.883 123.414 120.570 -0.065 0.000 2.710 39 I HA 0.138 3.346 4.170 -1.602 0.000 0.286 39 I C 0.834 176.835 176.117 -0.194 0.000 1.181 39 I CA 0.362 61.507 61.300 -0.258 0.000 1.430 39 I CB 0.379 38.096 38.000 -0.472 0.000 1.367 39 I HN 0.612 nan 8.210 nan 0.000 0.577 40 E N 6.424 126.492 120.200 -0.220 0.000 2.265 40 E HA 0.303 3.692 4.350 -1.602 0.000 0.262 40 E C -1.190 175.301 176.600 -0.181 0.000 0.889 40 E CA -0.653 55.656 56.400 -0.151 0.000 0.789 40 E CB 1.125 30.773 29.700 -0.087 0.000 1.221 40 E HN 0.546 nan 8.360 nan 0.000 0.414 41 E N 3.350 123.462 120.200 -0.147 0.000 2.331 41 E HA 0.322 3.711 4.350 -1.602 0.000 0.272 41 E C -0.842 175.701 176.600 -0.095 0.000 1.036 41 E CA -0.174 56.143 56.400 -0.139 0.000 0.864 41 E CB 1.125 30.767 29.700 -0.096 0.000 1.035 41 E HN 0.439 nan 8.360 nan 0.000 0.408 42 K N 0.742 121.084 120.400 -0.097 0.000 2.639 42 K HA 0.308 3.666 4.320 -1.602 0.000 0.279 42 K C -1.346 175.218 176.600 -0.059 0.000 0.976 42 K CA -1.039 55.210 56.287 -0.064 0.000 0.861 42 K CB 0.987 33.450 32.500 -0.062 0.000 1.436 42 K HN 0.114 nan 8.250 nan 0.000 0.400 43 K N 2.183 122.564 120.400 -0.031 0.000 2.298 43 K HA 0.336 3.694 4.320 -1.602 0.000 0.280 43 K C -0.824 175.751 176.600 -0.042 0.000 1.032 43 K CA -0.135 56.139 56.287 -0.022 0.000 0.958 43 K CB 0.592 33.095 32.500 0.005 0.000 0.978 43 K HN 0.611 nan 8.250 nan 0.000 0.472 44 M N 2.989 122.555 119.600 -0.056 0.000 2.457 44 M HA 0.267 3.785 4.480 -1.602 0.000 0.300 44 M C -0.888 175.364 176.300 -0.080 0.000 1.141 44 M CA -1.206 54.050 55.300 -0.074 0.000 0.901 44 M CB 2.255 34.791 32.600 -0.105 0.000 1.687 44 M HN 0.128 nan 8.290 nan 0.000 0.449 45 V N 3.707 123.577 119.914 -0.073 0.000 2.461 45 V HA 0.221 3.379 4.120 -1.602 0.000 0.275 45 V C 0.846 176.873 176.094 -0.111 0.000 1.047 45 V CA -0.133 62.119 62.300 -0.080 0.000 0.955 45 V CB 0.814 32.606 31.823 -0.051 0.000 0.988 45 V HN 0.913 nan 8.190 nan 0.000 0.471 46 I N 0.273 120.743 120.570 -0.166 0.000 4.139 46 I HA 0.437 3.646 4.170 -1.602 0.000 0.335 46 I C 0.246 176.252 176.117 -0.185 0.000 1.327 46 I CA -0.081 61.091 61.300 -0.214 0.000 1.112 46 I CB 0.514 38.306 38.000 -0.347 0.000 1.058 46 I HN 0.661 nan 8.210 nan 0.000 0.396 47 D N -0.788 119.533 120.400 -0.132 0.000 2.752 47 D HA 0.171 3.850 4.640 -1.602 0.000 0.313 47 D C -0.436 175.855 176.300 -0.014 0.000 1.225 47 D CA -0.564 53.407 54.000 -0.048 0.000 0.976 47 D CB 0.363 41.176 40.800 0.022 0.000 1.443 47 D HN -0.134 nan 8.370 nan 0.000 0.515 48 D N -0.975 119.434 120.400 0.015 0.000 2.328 48 D HA 0.033 3.712 4.640 -1.602 0.000 0.226 48 D C 0.565 176.883 176.300 0.029 0.000 1.066 48 D CA 0.326 54.336 54.000 0.017 0.000 0.861 48 D CB 0.244 41.056 40.800 0.019 0.000 0.912 48 D HN 0.550 nan 8.370 nan 0.000 0.521 49 K N -0.809 119.618 120.400 0.044 0.000 2.537 49 K HA 0.373 3.732 4.320 -1.602 0.000 0.206 49 K C 0.948 177.578 176.600 0.050 0.000 1.041 49 K CA -0.216 56.104 56.287 0.055 0.000 1.090 49 K CB 0.408 32.958 32.500 0.084 0.000 0.833 49 K HN -0.096 nan 8.250 nan 0.000 0.493 50 G N 1.260 110.074 108.800 0.023 0.000 2.179 50 G HA2 -0.267 2.732 3.960 -1.602 0.000 0.257 50 G HA3 -0.267 2.732 3.960 -1.602 0.000 0.257 50 G C -0.007 174.898 174.900 0.008 0.000 1.010 50 G CA 0.545 45.650 45.100 0.010 0.000 0.736 50 G HN 0.418 nan 8.290 nan 0.000 0.513 51 T N 1.406 115.963 114.554 0.004 0.000 2.916 51 T HA 0.495 3.883 4.350 -1.602 0.000 0.303 51 T C 0.922 175.563 174.700 -0.098 0.000 1.025 51 T CA 0.859 62.944 62.100 -0.026 0.000 1.142 51 T CB 1.257 70.058 68.868 -0.110 0.000 0.947 51 T HN 0.976 nan 8.240 nan 0.000 0.544 52 T N 0.866 115.383 114.554 -0.061 0.000 2.940 52 T HA 0.702 4.090 4.350 -1.602 0.000 0.288 52 T C -0.817 173.854 174.700 -0.048 0.000 1.033 52 T CA -1.086 60.980 62.100 -0.057 0.000 1.033 52 T CB 1.358 70.222 68.868 -0.007 0.000 1.079 52 T HN 0.356 nan 8.240 nan 0.000 0.496 53 L N 1.632 122.823 121.223 -0.053 0.000 2.356 53 L HA 0.459 3.837 4.340 -1.602 0.000 0.277 53 L C -0.242 176.633 176.870 0.008 0.000 0.996 53 L CA -0.455 54.370 54.840 -0.025 0.000 0.822 53 L CB 1.942 43.944 42.059 -0.095 0.000 1.256 53 L HN 0.643 nan 8.230 nan 0.000 0.413 54 Q N 4.489 124.332 119.800 0.072 0.000 2.489 54 Q HA 0.372 3.750 4.340 -1.602 0.000 0.231 54 Q C -0.193 175.783 176.000 -0.039 0.000 1.273 54 Q CA 0.089 55.922 55.803 0.051 0.000 0.898 54 Q CB 0.664 29.476 28.738 0.123 0.000 1.545 54 Q HN 0.768 nan 8.270 nan 0.000 0.538 55 A N 3.333 126.095 122.820 -0.097 0.000 2.264 55 A HA 0.816 4.174 4.320 -1.602 0.000 0.304 55 A C -0.082 177.361 177.584 -0.236 0.000 1.100 55 A CA -0.457 51.477 52.037 -0.173 0.000 0.839 55 A CB 0.856 19.750 19.000 -0.176 0.000 1.121 55 A HN 0.676 nan 8.150 nan 0.000 0.496 56 M N 1.168 120.589 119.600 -0.297 0.000 2.326 56 M HA 0.474 3.993 4.480 -1.602 0.000 0.292 56 M C -0.653 175.455 176.300 -0.320 0.000 1.081 56 M CA -0.374 54.718 55.300 -0.346 0.000 0.919 56 M CB 2.515 34.831 32.600 -0.474 0.000 1.634 56 M HN 0.830 nan 8.290 nan 0.000 0.451 57 T N -0.945 113.415 114.554 -0.323 0.000 2.903 57 T HA 0.731 4.119 4.350 -1.602 0.000 0.299 57 T C -0.988 173.539 174.700 -0.288 0.000 1.093 57 T CA -0.691 61.271 62.100 -0.230 0.000 1.002 57 T CB 1.252 70.040 68.868 -0.134 0.000 1.127 57 T HN 0.346 nan 8.240 nan 0.000 0.488 58 F N 2.218 122.145 119.950 -0.038 0.000 2.420 58 F HA 0.434 3.999 4.527 -1.604 0.000 0.352 58 F C 1.241 177.049 175.800 0.014 0.000 1.108 58 F CA -0.254 57.749 58.000 0.005 0.000 1.162 58 F CB 0.483 39.550 39.000 0.111 0.000 1.118 58 F HN 0.723 nan 8.300 nan 0.000 0.510 59 N N 2.140 120.935 118.700 0.159 0.000 2.741 59 N HA -0.198 3.580 4.740 -1.602 0.000 0.250 59 N C 0.978 176.524 175.510 0.060 0.000 1.115 59 N CA 1.264 54.379 53.050 0.109 0.000 0.724 59 N CB -1.216 37.357 38.487 0.143 0.000 1.090 59 N HN 1.078 nan 8.380 nan 0.000 0.558 60 G N -2.284 106.526 108.800 0.016 0.000 2.205 60 G HA2 -0.284 2.715 3.960 -1.602 0.000 0.261 60 G HA3 -0.284 2.715 3.960 -1.602 0.000 0.261 60 G C 0.016 174.906 174.900 -0.017 0.000 0.980 60 G CA 1.101 46.195 45.100 -0.011 0.000 0.632 60 G HN 1.533 nan 8.290 nan 0.000 0.533 61 S N -0.661 115.043 115.700 0.008 0.000 2.536 61 S HA 0.832 4.340 4.470 -1.602 0.000 0.298 61 S C -0.409 174.167 174.600 -0.040 0.000 1.083 61 S CA -0.804 57.391 58.200 -0.008 0.000 0.995 61 S CB 2.105 65.326 63.200 0.035 0.000 1.058 61 S HN 0.356 nan 8.310 nan 0.000 0.488 62 M N 3.582 123.104 119.600 -0.129 0.000 2.101 62 M HA 0.431 3.950 4.480 -1.602 0.000 0.340 62 M C -2.379 173.918 176.300 -0.005 0.000 1.057 62 M CA -2.031 53.114 55.300 -0.257 0.000 0.984 62 M CB 1.848 33.995 32.600 -0.754 0.000 1.560 62 M HN 0.549 nan 8.290 nan 0.000 0.435 63 P HA 0.210 nan 4.420 nan 0.000 0.279 63 P C 0.140 177.530 177.300 0.151 0.000 1.282 63 P CA -0.252 63.027 63.100 0.298 0.000 0.788 63 P CB 0.350 32.196 31.700 0.244 0.000 1.139 64 G N 0.375 109.279 108.800 0.173 0.000 2.720 64 G HA2 0.187 3.185 3.960 -1.602 0.000 0.237 64 G HA3 0.187 3.185 3.960 -1.602 0.000 0.237 64 G C -2.186 172.813 174.900 0.165 0.000 1.239 64 G CA -0.640 44.592 45.100 0.220 0.000 0.847 64 G HN 0.434 nan 8.290 nan 0.000 0.593 65 P HA 0.148 nan 4.420 nan 0.000 0.272 65 P C -0.114 177.287 177.300 0.169 0.000 1.230 65 P CA -0.104 63.092 63.100 0.159 0.000 0.788 65 P CB 0.644 32.445 31.700 0.168 0.000 0.949 66 T N 2.608 117.232 114.554 0.116 0.000 2.780 66 T HA 0.307 3.695 4.350 -1.602 0.000 0.294 66 T C 0.189 174.936 174.700 0.080 0.000 0.949 66 T CA -0.084 62.062 62.100 0.077 0.000 1.074 66 T CB -0.197 68.666 68.868 -0.009 0.000 0.910 66 T HN 0.116 nan 8.240 nan 0.000 0.501 67 L N 4.426 125.664 121.223 0.024 0.000 2.292 67 L HA 0.494 3.872 4.340 -1.602 0.000 0.284 67 L C -0.102 176.774 176.870 0.011 0.000 1.065 67 L CA -0.257 54.527 54.840 -0.093 0.000 0.806 67 L CB 1.220 42.839 42.059 -0.732 0.000 1.175 67 L HN 0.366 nan 8.230 nan 0.000 0.431 68 V N 4.180 124.244 119.914 0.251 0.000 2.487 68 V HA 0.813 3.971 4.120 -1.602 0.000 0.298 68 V C -0.070 176.165 176.094 0.236 0.000 1.028 68 V CA -0.667 61.657 62.300 0.039 0.000 0.860 68 V CB 1.875 33.454 31.823 -0.407 0.000 0.991 68 V HN 0.605 nan 8.190 nan 0.000 0.427 69 V N 1.746 121.704 119.914 0.072 0.000 3.105 69 V HA 0.750 3.909 4.120 -1.602 0.000 0.311 69 V C -1.070 174.960 176.094 -0.106 0.000 1.287 69 V CA -0.871 61.489 62.300 0.099 0.000 1.066 69 V CB 2.287 34.176 31.823 0.110 0.000 1.105 69 V HN 0.823 nan 8.190 nan 0.000 0.462 70 H N -0.373 118.734 119.070 0.062 0.000 2.616 70 H HA 0.584 4.180 4.556 -1.601 0.000 0.353 70 H C -0.330 175.011 175.328 0.022 0.000 1.170 70 H CA -0.245 55.834 56.048 0.051 0.000 1.212 70 H CB 1.384 31.172 29.762 0.043 0.000 1.653 70 H HN 0.933 nan 8.280 nan 0.000 0.537 71 E N 0.723 121.000 120.200 0.128 0.000 2.417 71 E HA 0.178 3.567 4.350 -1.602 0.000 0.261 71 E C 0.542 177.161 176.600 0.033 0.000 1.000 71 E CA 0.938 57.376 56.400 0.062 0.000 0.919 71 E CB -0.053 29.693 29.700 0.076 0.000 0.955 71 E HN 0.910 nan 8.360 nan 0.000 0.455 72 G N 4.275 113.047 108.800 -0.046 0.000 2.279 72 G HA2 -0.219 2.780 3.960 -1.602 0.000 0.223 72 G HA3 -0.219 2.780 3.960 -1.602 0.000 0.223 72 G C 0.040 174.862 174.900 -0.130 0.000 1.015 72 G CA 0.049 45.101 45.100 -0.080 0.000 0.621 72 G HN 0.641 nan 8.290 nan 0.000 0.506 73 D N -0.057 120.300 120.400 -0.071 0.000 2.352 73 D HA 0.482 4.161 4.640 -1.602 0.000 0.238 73 D C -0.077 176.068 176.300 -0.258 0.000 1.286 73 D CA 0.522 54.496 54.000 -0.043 0.000 0.923 73 D CB 0.190 40.996 40.800 0.010 0.000 1.146 73 D HN 0.251 nan 8.370 nan 0.000 0.471 74 Y N -0.751 119.436 120.300 -0.189 0.000 2.364 74 Y HA 0.359 3.949 4.550 -1.601 0.000 0.340 74 Y C 0.069 175.731 175.900 -0.397 0.000 0.975 74 Y CA -0.909 57.011 58.100 -0.299 0.000 1.089 74 Y CB 1.523 39.835 38.460 -0.246 0.000 1.192 74 Y HN -0.070 nan 8.280 nan 0.000 0.454 75 V N 3.860 123.402 119.914 -0.618 0.000 2.465 75 V HA 0.327 3.485 4.120 -1.602 0.000 0.279 75 V C -0.433 175.353 176.094 -0.513 0.000 1.045 75 V CA -0.608 61.310 62.300 -0.637 0.000 0.938 75 V CB 1.444 32.509 31.823 -1.263 0.000 0.986 75 V HN 0.756 nan 8.190 nan 0.000 0.467 76 Q N 4.072 123.755 119.800 -0.196 0.000 2.320 76 Q HA 0.593 3.971 4.340 -1.602 0.000 0.268 76 Q C -1.673 174.331 176.000 0.007 0.000 1.023 76 Q CA -0.620 55.111 55.803 -0.121 0.000 0.744 76 Q CB 1.776 30.447 28.738 -0.110 0.000 1.246 76 Q HN 0.697 nan 8.270 nan 0.000 0.462 77 L N 3.085 124.314 121.223 0.009 0.000 2.322 77 L HA 0.597 3.975 4.340 -1.602 0.000 0.281 77 L C -0.975 175.950 176.870 0.093 0.000 1.014 77 L CA 0.108 55.001 54.840 0.090 0.000 0.815 77 L CB 2.275 44.394 42.059 0.101 0.000 1.247 77 L HN 0.540 nan 8.230 nan 0.000 0.421 78 T N 6.219 120.833 114.554 0.100 0.000 2.753 78 T HA 0.449 3.838 4.350 -1.602 0.000 0.297 78 T C -0.697 174.067 174.700 0.108 0.000 0.981 78 T CA -0.079 62.075 62.100 0.089 0.000 0.956 78 T CB 0.494 69.403 68.868 0.069 0.000 0.936 78 T HN 0.457 nan 8.240 nan 0.000 0.463 79 L N 6.241 127.534 121.223 0.117 0.000 2.272 79 L HA 0.646 4.024 4.340 -1.602 0.000 0.289 79 L C -0.892 176.043 176.870 0.108 0.000 1.032 79 L CA -0.388 54.534 54.840 0.137 0.000 0.810 79 L CB 1.025 43.191 42.059 0.177 0.000 1.205 79 L HN 0.366 nan 8.230 nan 0.000 0.422 80 V N 4.809 124.780 119.914 0.096 0.000 2.384 80 V HA 0.450 3.609 4.120 -1.602 0.000 0.287 80 V C -0.346 175.781 176.094 0.055 0.000 1.020 80 V CA -0.647 61.694 62.300 0.069 0.000 0.850 80 V CB 1.424 33.281 31.823 0.057 0.000 0.987 80 V HN 0.779 nan 8.190 nan 0.000 0.436 81 N N 6.574 125.311 118.700 0.062 0.000 2.707 81 N HA 0.418 4.197 4.740 -1.602 0.000 0.235 81 N C -2.847 172.696 175.510 0.055 0.000 1.028 81 N CA -2.129 50.963 53.050 0.069 0.000 0.906 81 N CB 1.466 40.036 38.487 0.138 0.000 1.131 81 N HN 0.274 nan 8.380 nan 0.000 0.509 82 P HA -0.009 nan 4.420 nan 0.000 0.264 82 P C 0.230 177.549 177.300 0.031 0.000 1.179 82 P CA 0.098 63.214 63.100 0.027 0.000 0.763 82 P CB 0.639 32.347 31.700 0.014 0.000 0.806 83 A N 2.717 125.552 122.820 0.026 0.000 2.178 83 A HA -0.136 3.223 4.320 -1.602 0.000 0.218 83 A C 1.674 179.270 177.584 0.020 0.000 1.157 83 A CA 1.953 54.003 52.037 0.023 0.000 0.689 83 A CB -1.467 17.544 19.000 0.019 0.000 0.787 83 A HN 0.626 nan 8.150 nan 0.000 0.465 84 T N -1.851 112.713 114.554 0.017 0.000 3.118 84 T HA 0.021 3.409 4.350 -1.602 0.000 0.260 84 T C 0.618 175.326 174.700 0.014 0.000 1.139 84 T CA 0.139 62.247 62.100 0.013 0.000 1.085 84 T CB -0.354 68.519 68.868 0.008 0.000 0.934 84 T HN 0.308 nan 8.240 nan 0.000 0.518 85 N N 0.919 119.634 118.700 0.025 0.000 2.495 85 N HA 0.609 4.388 4.740 -1.602 0.000 0.280 85 N C 0.932 176.465 175.510 0.038 0.000 1.168 85 N CA -0.010 53.064 53.050 0.040 0.000 0.978 85 N CB 1.445 39.985 38.487 0.088 0.000 1.191 85 N HN 0.243 nan 8.380 nan 0.000 0.497 86 A N 0.638 123.479 122.820 0.034 0.000 2.115 86 A HA 0.210 3.569 4.320 -1.602 0.000 0.211 86 A C 0.436 178.014 177.584 -0.009 0.000 1.169 86 A CA 0.674 52.721 52.037 0.017 0.000 0.787 86 A CB 0.146 19.160 19.000 0.024 0.000 0.858 86 A HN 0.469 nan 8.150 nan 0.000 0.474 87 M N 0.366 119.937 119.600 -0.048 0.000 2.644 87 M HA 0.418 3.937 4.480 -1.602 0.000 0.316 87 M C -2.820 173.267 176.300 -0.355 0.000 1.200 87 M CA -2.884 52.298 55.300 -0.197 0.000 0.944 87 M CB 1.012 33.446 32.600 -0.277 0.000 1.691 87 M HN -0.103 nan 8.290 nan 0.000 0.471 88 P HA 0.316 nan 4.420 nan 0.000 0.276 88 P C -1.045 175.937 177.300 -0.531 0.000 1.244 88 P CA 0.160 63.098 63.100 -0.270 0.000 0.801 88 P CB 0.892 32.514 31.700 -0.131 0.000 1.006 89 H N -0.035 119.046 119.070 0.019 0.000 2.990 89 H HA 0.397 3.991 4.556 -1.603 0.000 0.336 89 H C -0.094 175.248 175.328 0.023 0.000 1.306 89 H CA -0.336 55.719 56.048 0.012 0.000 1.118 89 H CB 2.017 31.776 29.762 -0.004 0.000 1.856 89 H HN 0.554 nan 8.280 nan 0.000 0.538 90 N N -0.784 118.030 118.700 0.191 0.000 3.522 90 N HA 0.481 4.260 4.740 -1.602 0.000 0.328 90 N C -1.729 173.916 175.510 0.226 0.000 1.623 90 N CA -0.715 52.434 53.050 0.165 0.000 0.812 90 N CB 1.785 40.330 38.487 0.096 0.000 2.008 90 N HN 0.339 nan 8.380 nan 0.000 0.601 91 V N -0.460 119.557 119.914 0.171 0.000 2.851 91 V HA 0.490 3.648 4.120 -1.602 0.000 0.307 91 V C -1.886 174.211 176.094 0.004 0.000 1.129 91 V CA -0.552 61.820 62.300 0.120 0.000 0.932 91 V CB 1.806 33.690 31.823 0.102 0.000 1.024 91 V HN 0.888 nan 8.190 nan 0.000 0.426 92 D N 5.333 125.627 120.400 -0.175 0.000 2.440 92 D HA 0.369 4.047 4.640 -1.602 0.000 0.239 92 D C -1.150 174.961 176.300 -0.315 0.000 1.084 92 D CA -0.154 53.710 54.000 -0.226 0.000 0.843 92 D CB 0.932 41.500 40.800 -0.386 0.000 1.097 92 D HN 0.267 nan 8.370 nan 0.000 0.531 93 F N 2.901 122.722 119.950 -0.215 0.000 2.404 93 F HA 0.244 3.810 4.527 -1.602 0.000 0.358 93 F C 1.888 177.593 175.800 -0.158 0.000 1.120 93 F CA -0.392 57.460 58.000 -0.246 0.000 1.144 93 F CB 1.042 39.682 39.000 -0.600 0.000 1.133 93 F HN 0.512 nan 8.300 nan 0.000 0.495 94 H N 2.026 121.085 119.070 -0.017 0.000 2.521 94 H HA -0.070 3.522 4.556 -1.607 0.000 0.286 94 H C 2.045 177.323 175.328 -0.083 0.000 1.034 94 H CA 0.433 56.506 56.048 0.042 0.000 1.278 94 H CB 0.343 30.231 29.762 0.210 0.000 1.386 94 H HN 0.906 nan 8.280 nan 0.000 0.567 95 G N 0.274 108.930 108.800 -0.240 0.000 2.744 95 G HA2 0.161 3.160 3.960 -1.602 0.000 0.211 95 G HA3 0.161 3.160 3.960 -1.602 0.000 0.211 95 G C 0.463 174.987 174.900 -0.627 0.000 1.143 95 G CA 0.420 44.930 45.100 -0.982 0.000 0.788 95 G HN 0.349 nan 8.290 nan 0.000 0.534 96 A N -0.681 121.778 122.820 -0.602 0.000 2.330 96 A HA 0.780 4.138 4.320 -1.602 0.000 0.329 96 A C -0.392 177.006 177.584 -0.309 0.000 1.135 96 A CA -0.393 51.227 52.037 -0.693 0.000 0.817 96 A CB 1.351 19.532 19.000 -1.366 0.000 1.269 96 A HN 0.036 nan 8.150 nan 0.000 0.469 97 T N 0.634 115.077 114.554 -0.185 0.000 2.815 97 T HA 0.696 4.084 4.350 -1.602 0.000 0.289 97 T C 0.073 174.738 174.700 -0.059 0.000 1.000 97 T CA 0.494 62.538 62.100 -0.093 0.000 0.958 97 T CB 0.936 69.774 68.868 -0.050 0.000 0.944 97 T HN 2.243 nan 8.240 nan 0.000 0.442 98 G N 1.828 110.597 108.800 -0.050 0.000 2.497 98 G HA2 0.408 3.407 3.960 -1.602 0.000 0.686 98 G HA3 0.408 3.407 3.960 -1.602 0.000 0.686 98 G C 0.238 175.123 174.900 -0.024 0.000 1.288 98 G CA -0.213 44.873 45.100 -0.024 0.000 0.899 98 G HN 1.763 nan 8.290 nan 0.000 0.608 99 A N -0.832 121.984 122.820 -0.007 0.000 2.748 99 A HA 0.077 3.435 4.320 -1.602 0.000 0.297 99 A C 1.392 178.974 177.584 -0.004 0.000 1.508 99 A CA 1.758 53.795 52.037 0.001 0.000 0.799 99 A CB -1.926 17.082 19.000 0.013 0.000 1.011 99 A HN 2.553 nan 8.150 nan 0.000 0.500 100 L N -4.501 116.714 121.223 -0.013 0.000 3.597 100 L HA -0.250 3.128 4.340 -1.602 0.000 0.440 100 L C 1.594 178.448 176.870 -0.026 0.000 1.277 100 L CA 0.638 55.471 54.840 -0.013 0.000 0.852 100 L CB -2.072 39.989 42.059 0.003 0.000 1.708 100 L HN 2.288 nan 8.230 nan 0.000 0.885 101 G N -1.502 107.267 108.800 -0.052 0.000 2.189 101 G HA2 -0.046 2.953 3.960 -1.602 0.000 0.267 101 G HA3 -0.046 2.953 3.960 -1.602 0.000 0.267 101 G C 1.172 176.036 174.900 -0.061 0.000 0.975 101 G CA 0.808 45.861 45.100 -0.079 0.000 0.644 101 G HN 1.952 nan 8.290 nan 0.000 0.537 102 G N -1.271 107.520 108.800 -0.016 0.000 2.211 102 G HA2 0.202 3.200 3.960 -1.602 0.000 0.201 102 G HA3 0.202 3.200 3.960 -1.602 0.000 0.201 102 G C 1.610 176.547 174.900 0.060 0.000 0.997 102 G CA 1.179 46.304 45.100 0.041 0.000 0.652 102 G HN 1.949 nan 8.290 nan 0.000 0.500 103 A N 0.659 123.499 122.820 0.034 0.000 1.892 103 A HA -0.035 3.324 4.320 -1.602 0.000 0.218 103 A C 2.140 179.748 177.584 0.041 0.000 1.188 103 A CA 2.366 54.426 52.037 0.038 0.000 0.631 103 A CB -0.486 18.525 19.000 0.018 0.000 0.822 103 A HN 0.494 nan 8.150 nan 0.000 0.447 104 K N -0.763 119.656 120.400 0.031 0.000 2.209 104 K HA -0.008 3.351 4.320 -1.602 0.000 0.204 104 K C 1.275 177.896 176.600 0.036 0.000 1.048 104 K CA 1.165 57.469 56.287 0.028 0.000 0.940 104 K CB -0.249 32.264 32.500 0.022 0.000 0.729 104 K HN 0.518 nan 8.250 nan 0.000 0.451 105 L N 0.238 121.489 121.223 0.047 0.000 2.607 105 L HA 0.050 3.428 4.340 -1.602 0.000 0.228 105 L C 1.095 178.005 176.870 0.066 0.000 1.123 105 L CA 0.370 55.242 54.840 0.053 0.000 0.890 105 L CB 0.264 42.357 42.059 0.057 0.000 1.103 105 L HN 0.161 nan 8.230 nan 0.000 0.468 106 T N -5.620 108.978 114.554 0.074 0.000 3.231 106 T HA 0.183 3.571 4.350 -1.602 0.000 0.292 106 T C 0.536 175.287 174.700 0.086 0.000 1.001 106 T CA -0.509 61.646 62.100 0.093 0.000 0.920 106 T CB -0.221 68.725 68.868 0.129 0.000 1.140 106 T HN -0.035 nan 8.240 nan 0.000 0.525 107 N N 3.330 122.066 118.700 0.061 0.000 2.423 107 N HA 0.209 3.988 4.740 -1.602 0.000 0.275 107 N C -0.202 175.337 175.510 0.049 0.000 1.283 107 N CA 0.269 53.347 53.050 0.047 0.000 0.932 107 N CB 1.216 39.718 38.487 0.024 0.000 1.185 107 N HN 0.505 nan 8.380 nan 0.000 0.483 108 V N 0.581 120.534 119.914 0.064 0.000 2.349 108 V HA 0.381 3.539 4.120 -1.602 0.000 0.284 108 V C 0.332 176.458 176.094 0.053 0.000 1.014 108 V CA -1.289 61.051 62.300 0.066 0.000 0.826 108 V CB 0.684 32.561 31.823 0.089 0.000 1.009 108 V HN 0.355 nan 8.190 nan 0.000 0.431 109 N N 4.914 123.631 118.700 0.027 0.000 2.381 109 N HA 0.294 4.072 4.740 -1.602 0.000 0.241 109 N C -2.643 172.887 175.510 0.033 0.000 1.279 109 N CA -0.879 52.178 53.050 0.012 0.000 0.896 109 N CB 0.347 38.837 38.487 0.005 0.000 1.118 109 N HN 0.463 nan 8.380 nan 0.000 0.438 110 P HA 0.030 nan 4.420 nan 0.000 0.265 110 P C 0.696 178.016 177.300 0.032 0.000 1.193 110 P CA 0.680 63.805 63.100 0.042 0.000 0.765 110 P CB 0.511 32.230 31.700 0.032 0.000 0.823 111 G N 1.377 110.198 108.800 0.035 0.000 2.195 111 G HA2 -0.205 2.793 3.960 -1.602 0.000 0.246 111 G HA3 -0.205 2.793 3.960 -1.602 0.000 0.246 111 G C -0.001 174.917 174.900 0.031 0.000 0.984 111 G CA -0.158 44.959 45.100 0.028 0.000 0.633 111 G HN 0.561 nan 8.290 nan 0.000 0.525 112 E N -0.029 120.194 120.200 0.038 0.000 2.259 112 E HA 0.675 4.064 4.350 -1.602 0.000 0.257 112 E C 0.138 176.768 176.600 0.050 0.000 0.998 112 E CA -0.605 55.819 56.400 0.040 0.000 0.866 112 E CB 1.146 30.869 29.700 0.039 0.000 1.220 112 E HN 0.586 nan 8.360 nan 0.000 0.415 113 Q N -0.516 119.314 119.800 0.050 0.000 2.435 113 Q HA 0.767 4.145 4.340 -1.602 0.000 0.282 113 Q C -1.959 174.075 176.000 0.058 0.000 1.020 113 Q CA -1.061 54.777 55.803 0.058 0.000 0.820 113 Q CB 1.983 30.753 28.738 0.053 0.000 1.436 113 Q HN 0.517 nan 8.270 nan 0.000 0.395 114 A N 0.934 123.795 122.820 0.069 0.000 2.566 114 A HA 0.895 4.254 4.320 -1.602 0.000 0.292 114 A C -1.122 176.505 177.584 0.073 0.000 1.112 114 A CA -0.677 51.400 52.037 0.066 0.000 0.707 114 A CB 2.407 21.450 19.000 0.072 0.000 1.302 114 A HN 0.632 nan 8.150 nan 0.000 0.409 115 T N 1.250 115.842 114.554 0.064 0.000 2.840 115 T HA 0.538 3.927 4.350 -1.602 0.000 0.287 115 T C -1.083 173.656 174.700 0.064 0.000 0.991 115 T CA -0.170 61.967 62.100 0.062 0.000 0.964 115 T CB 0.939 69.835 68.868 0.046 0.000 0.954 115 T HN 0.690 nan 8.240 nan 0.000 0.438 116 L N 3.099 124.367 121.223 0.075 0.000 2.334 116 L HA 0.762 4.141 4.340 -1.602 0.000 0.276 116 L C -0.296 176.601 176.870 0.044 0.000 1.014 116 L CA -0.615 54.278 54.840 0.087 0.000 0.815 116 L CB 1.447 43.594 42.059 0.146 0.000 1.268 116 L HN 0.561 nan 8.230 nan 0.000 0.428 117 R N 3.951 124.481 120.500 0.049 0.000 2.621 117 R HA 0.692 4.070 4.340 -1.602 0.000 0.292 117 R C -1.814 174.540 176.300 0.090 0.000 0.969 117 R CA -0.560 55.529 56.100 -0.019 0.000 0.887 117 R CB 1.368 31.659 30.300 -0.015 0.000 1.180 117 R HN 0.670 nan 8.270 nan 0.000 0.450 118 F N 0.226 120.134 119.950 -0.069 0.000 2.626 118 F HA 0.502 4.069 4.527 -1.601 0.000 0.311 118 F C -1.156 174.569 175.800 -0.124 0.000 1.088 118 F CA -1.291 56.661 58.000 -0.080 0.000 0.949 118 F CB 1.212 40.114 39.000 -0.163 0.000 1.322 118 F HN 0.276 nan 8.300 nan 0.000 0.461 119 K N 1.786 122.158 120.400 -0.047 0.000 2.297 119 K HA 0.661 4.019 4.320 -1.602 0.000 0.286 119 K C -0.385 176.107 176.600 -0.181 0.000 1.053 119 K CA -0.445 55.556 56.287 -0.477 0.000 0.940 119 K CB 1.162 33.325 32.500 -0.562 0.000 1.019 119 K HN 0.925 nan 8.250 nan 0.000 0.475 120 A N 4.791 127.432 122.820 -0.297 0.000 3.004 120 A HA 0.075 3.434 4.320 -1.602 0.000 0.286 120 A C 0.056 177.553 177.584 -0.146 0.000 1.632 120 A CA -0.492 51.462 52.037 -0.138 0.000 1.339 120 A CB -0.349 18.565 19.000 -0.143 0.000 1.136 120 A HN 0.883 nan 8.150 nan 0.000 0.577 121 D N 0.391 120.715 120.400 -0.127 0.000 2.340 121 D HA 0.017 3.695 4.640 -1.602 0.000 0.220 121 D C 0.383 176.669 176.300 -0.024 0.000 1.039 121 D CA 0.317 54.264 54.000 -0.089 0.000 0.866 121 D CB 0.112 40.861 40.800 -0.085 0.000 0.913 121 D HN 0.485 nan 8.370 nan 0.000 0.523 122 R N 0.279 120.771 120.500 -0.013 0.000 2.532 122 R HA 0.407 3.785 4.340 -1.602 0.000 0.297 122 R C -0.544 175.880 176.300 0.207 0.000 0.984 122 R CA -0.593 55.564 56.100 0.094 0.000 0.884 122 R CB 1.989 32.367 30.300 0.131 0.000 1.182 122 R HN 0.071 nan 8.270 nan 0.000 0.442 123 S N 1.048 116.871 115.700 0.205 0.000 2.601 123 S HA 0.843 4.352 4.470 -1.602 0.000 0.271 123 S C 0.462 175.115 174.600 0.089 0.000 1.305 123 S CA 0.064 58.401 58.200 0.229 0.000 1.022 123 S CB 1.698 65.037 63.200 0.232 0.000 0.940 123 S HN 0.916 nan 8.310 nan 0.000 0.525 124 G N 0.847 109.536 108.800 -0.185 0.000 2.347 124 G HA2 0.341 3.340 3.960 -1.602 0.000 0.321 124 G HA3 0.341 3.340 3.960 -1.602 0.000 0.321 124 G C -0.577 173.916 174.900 -0.678 0.000 1.412 124 G CA -0.466 43.996 45.100 -1.064 0.000 0.990 124 G HN 1.417 nan 8.290 nan 0.000 0.637 125 T N -1.365 112.684 114.554 -0.842 0.000 2.832 125 T HA 0.708 4.096 4.350 -1.602 0.000 0.296 125 T C -0.623 173.768 174.700 -0.516 0.000 0.968 125 T CA -0.222 61.650 62.100 -0.381 0.000 1.107 125 T CB 0.900 69.604 68.868 -0.272 0.000 0.916 125 T HN 0.673 nan 8.240 nan 0.000 0.517 126 F N 1.260 121.153 119.950 -0.096 0.000 2.556 126 F HA 0.491 4.061 4.527 -1.596 0.000 0.314 126 F C 0.037 175.776 175.800 -0.102 0.000 1.106 126 F CA -1.322 56.651 58.000 -0.045 0.000 0.911 126 F CB 1.962 40.983 39.000 0.035 0.000 1.190 126 F HN 0.389 nan 8.300 nan 0.000 0.448 127 V N 3.436 123.318 119.914 -0.053 0.000 2.811 127 V HA 0.073 3.231 4.120 -1.602 0.000 0.302 127 V C -0.658 175.200 176.094 -0.394 0.000 1.063 127 V CA -0.088 62.014 62.300 -0.329 0.000 1.088 127 V CB 0.546 32.091 31.823 -0.463 0.000 0.982 127 V HN 0.634 nan 8.190 nan 0.000 0.485 128 Y N 3.138 123.175 120.300 -0.439 0.000 2.485 128 Y HA 0.870 4.460 4.550 -1.599 0.000 0.345 128 Y C -0.484 175.166 175.900 -0.416 0.000 0.998 128 Y CA -1.399 56.303 58.100 -0.664 0.000 1.059 128 Y CB 1.398 39.123 38.460 -1.224 0.000 1.234 128 Y HN 0.853 nan 8.280 nan 0.000 0.461 129 H N -0.076 118.893 119.070 -0.169 0.000 3.042 129 H HA 0.492 4.087 4.556 -1.601 0.000 0.346 129 H C -1.555 173.916 175.328 0.239 0.000 1.294 129 H CA -1.545 54.536 56.048 0.055 0.000 1.141 129 H CB 0.800 30.562 29.762 -0.000 0.000 1.872 129 H HN 1.114 nan 8.280 nan 0.000 0.541 130 C N 1.954 121.584 119.300 0.550 0.000 2.637 130 C HA 0.744 4.243 4.460 -1.602 0.000 0.418 130 C C 0.788 175.981 174.990 0.338 0.000 1.319 130 C CA 0.604 59.856 59.018 0.390 0.000 1.949 130 C CB -1.273 26.657 27.740 0.317 0.000 2.639 130 C HN 0.904 nan 8.230 nan 0.000 0.594 131 A N 7.303 130.227 122.820 0.173 0.000 3.370 131 A HA 0.537 3.895 4.320 -1.602 0.000 0.295 131 A C -2.850 174.745 177.584 0.019 0.000 1.030 131 A CA -0.794 51.326 52.037 0.139 0.000 0.883 131 A CB 0.163 19.252 19.000 0.148 0.000 1.191 131 A HN 0.746 nan 8.150 nan 0.000 0.507 132 P HA 0.227 nan 4.420 nan 0.000 0.281 132 P C -0.125 177.123 177.300 -0.086 0.000 1.252 132 P CA -0.157 62.852 63.100 -0.152 0.000 0.778 132 P CB 0.713 32.179 31.700 -0.390 0.000 0.895 133 E N 2.524 122.700 120.200 -0.040 0.000 2.558 133 E HA 0.134 3.522 4.350 -1.602 0.000 0.255 133 E C 1.082 177.678 176.600 -0.006 0.000 0.968 133 E CA 1.045 57.440 56.400 -0.010 0.000 0.939 133 E CB -0.576 29.122 29.700 -0.004 0.000 0.921 133 E HN 0.804 nan 8.360 nan 0.000 0.477 134 G N 4.085 112.898 108.800 0.021 0.000 2.176 134 G HA2 -0.279 2.719 3.960 -1.602 0.000 0.253 134 G HA3 -0.279 2.719 3.960 -1.602 0.000 0.253 134 G C 0.510 175.460 174.900 0.084 0.000 0.979 134 G CA 0.423 45.547 45.100 0.040 0.000 0.641 134 G HN 0.592 nan 8.290 nan 0.000 0.530 135 M N 0.237 119.890 119.600 0.089 0.000 3.340 135 M HA 0.229 3.747 4.480 -1.602 0.000 0.471 135 M C 1.611 178.032 176.300 0.201 0.000 1.550 135 M CA -0.021 55.397 55.300 0.196 0.000 0.754 135 M CB 0.998 33.679 32.600 0.136 0.000 1.485 135 M HN 0.036 nan 8.290 nan 0.000 0.530 136 V N 1.264 121.266 119.914 0.146 0.000 2.270 136 V HA -0.102 3.057 4.120 -1.602 0.000 0.245 136 V C -0.822 175.390 176.094 0.196 0.000 1.043 136 V CA 1.911 64.299 62.300 0.147 0.000 1.014 136 V CB -1.417 30.483 31.823 0.128 0.000 0.645 136 V HN 0.302 nan 8.190 nan 0.000 0.447 137 P HA -0.181 nan 4.420 nan 0.000 0.217 137 P C 1.338 178.798 177.300 0.266 0.000 1.150 137 P CA 1.410 64.602 63.100 0.153 0.000 0.832 137 P CB -0.158 31.594 31.700 0.086 0.000 0.787 138 W N 0.562 121.955 121.300 0.155 0.000 2.338 138 W HA -0.170 3.527 4.660 -1.605 0.000 0.304 138 W C 2.344 178.988 176.519 0.209 0.000 1.212 138 W CA 1.605 59.065 57.345 0.191 0.000 1.264 138 W CB -1.340 28.304 29.460 0.308 0.000 1.142 138 W HN 0.132 nan 8.180 nan 0.000 0.512 139 H N -1.370 117.726 119.070 0.042 0.000 2.389 139 H HA -0.124 3.470 4.556 -1.604 0.000 0.299 139 H C 2.184 177.497 175.328 -0.025 0.000 1.081 139 H CA 1.911 57.883 56.048 -0.127 0.000 1.345 139 H CB -0.311 29.448 29.762 -0.007 0.000 1.393 139 H HN -0.011 nan 8.280 nan 0.000 0.520 140 V N 1.233 121.263 119.914 0.194 0.000 2.261 140 V HA -0.224 2.935 4.120 -1.602 0.000 0.246 140 V C 2.854 179.050 176.094 0.170 0.000 1.047 140 V CA 1.772 64.159 62.300 0.146 0.000 1.015 140 V CB -0.593 31.245 31.823 0.024 0.000 0.642 140 V HN 0.389 nan 8.190 nan 0.000 0.446 141 V N -2.019 118.004 119.914 0.182 0.000 2.759 141 V HA -0.090 3.068 4.120 -1.602 0.000 0.256 141 V C 1.944 178.156 176.094 0.197 0.000 1.080 141 V CA 1.992 64.446 62.300 0.257 0.000 1.101 141 V CB -0.639 31.392 31.823 0.348 0.000 0.698 141 V HN 0.476 nan 8.190 nan 0.000 0.477 142 S N 0.572 116.299 115.700 0.045 0.000 2.603 142 S HA 0.456 3.964 4.470 -1.602 0.000 0.220 142 S C 1.510 176.016 174.600 -0.155 0.000 0.967 142 S CA 0.831 58.973 58.200 -0.098 0.000 0.920 142 S CB 0.398 63.391 63.200 -0.345 0.000 0.773 142 S HN 1.266 nan 8.310 nan 0.000 0.529 143 G N 1.053 109.815 108.800 -0.062 0.000 2.273 143 G HA2 -0.143 2.856 3.960 -1.602 0.000 0.162 143 G HA3 -0.143 2.856 3.960 -1.602 0.000 0.162 143 G C 0.146 175.083 174.900 0.062 0.000 1.006 143 G CA -0.635 44.354 45.100 -0.185 0.000 0.704 143 G HN 0.398 nan 8.290 nan 0.000 0.487 144 M N 2.888 122.553 119.600 0.108 0.000 3.422 144 M HA 0.447 3.966 4.480 -1.602 0.000 0.248 144 M C 0.494 177.085 176.300 0.485 0.000 1.433 144 M CA 0.512 55.938 55.300 0.209 0.000 1.592 144 M CB 0.075 32.664 32.600 -0.019 0.000 1.078 144 M HN 0.495 nan 8.290 nan 0.000 0.578 145 S N -0.108 115.836 115.700 0.408 0.000 2.596 145 S HA 0.995 4.504 4.470 -1.602 0.000 0.270 145 S C -0.562 173.846 174.600 -0.320 0.000 1.155 145 S CA -0.417 57.799 58.200 0.026 0.000 0.827 145 S CB 2.445 65.624 63.200 -0.035 0.000 1.130 145 S HN 0.607 nan 8.310 nan 0.000 0.467 146 G N -0.058 108.122 108.800 -1.034 0.000 2.490 146 G HA2 0.626 3.625 3.960 -1.602 0.000 0.308 146 G HA3 0.626 3.625 3.960 -1.602 0.000 0.308 146 G C -1.603 172.692 174.900 -1.009 0.000 1.286 146 G CA -0.444 44.038 45.100 -1.030 0.000 0.825 146 G HN 0.950 nan 8.290 nan 0.000 0.479 147 T N 0.281 114.572 114.554 -0.438 0.000 2.841 147 T HA 0.567 3.955 4.350 -1.602 0.000 0.283 147 T C -1.108 173.694 174.700 0.171 0.000 1.000 147 T CA -0.298 61.734 62.100 -0.114 0.000 0.977 147 T CB 1.810 70.624 68.868 -0.090 0.000 0.979 147 T HN 0.710 nan 8.240 nan 0.000 0.446 148 L N 3.611 124.978 121.223 0.239 0.000 2.298 148 L HA 0.701 4.080 4.340 -1.602 0.000 0.284 148 L C -0.550 176.437 176.870 0.195 0.000 1.013 148 L CA -0.593 54.389 54.840 0.238 0.000 0.824 148 L CB 1.069 43.349 42.059 0.370 0.000 1.221 148 L HN 0.747 nan 8.230 nan 0.000 0.418 149 M N 5.842 125.492 119.600 0.083 0.000 2.113 149 M HA 0.519 4.038 4.480 -1.602 0.000 0.352 149 M C -1.476 174.869 176.300 0.074 0.000 1.170 149 M CA -0.526 54.813 55.300 0.066 0.000 1.053 149 M CB 1.066 33.649 32.600 -0.029 0.000 1.601 149 M HN 0.455 nan 8.290 nan 0.000 0.459 150 V N 7.222 127.233 119.914 0.163 0.000 2.293 150 V HA 0.348 3.507 4.120 -1.602 0.000 0.275 150 V C -0.173 176.022 176.094 0.167 0.000 1.021 150 V CA -0.659 61.713 62.300 0.120 0.000 0.815 150 V CB 0.860 32.778 31.823 0.159 0.000 1.025 150 V HN 0.819 nan 8.190 nan 0.000 0.448 151 L N 6.933 128.151 121.223 -0.008 0.000 2.395 151 L HA 0.414 3.792 4.340 -1.602 0.000 0.269 151 L C -2.146 174.745 176.870 0.036 0.000 1.133 151 L CA -1.658 53.163 54.840 -0.033 0.000 0.812 151 L CB 0.978 42.894 42.059 -0.237 0.000 1.125 151 L HN 0.361 nan 8.230 nan 0.000 0.452 152 P HA 0.069 nan 4.420 nan 0.000 0.269 152 P C 0.110 177.496 177.300 0.144 0.000 1.215 152 P CA -0.251 62.898 63.100 0.083 0.000 0.780 152 P CB 0.601 32.320 31.700 0.032 0.000 0.898 153 R N 1.565 122.149 120.500 0.141 0.000 2.105 153 R HA -0.182 3.197 4.340 -1.602 0.000 0.239 153 R C 1.034 177.382 176.300 0.079 0.000 1.135 153 R CA 1.701 57.884 56.100 0.138 0.000 0.967 153 R CB -0.393 29.947 30.300 0.065 0.000 0.861 153 R HN 0.450 nan 8.270 nan 0.000 0.442 154 D N -0.313 120.116 120.400 0.048 0.000 2.370 154 D HA 0.150 3.829 4.640 -1.602 0.000 0.230 154 D C 0.067 176.372 176.300 0.008 0.000 1.143 154 D CA 0.766 54.776 54.000 0.016 0.000 0.834 154 D CB 0.124 40.927 40.800 0.005 0.000 0.944 154 D HN 0.447 nan 8.370 nan 0.000 0.504 155 G N -0.029 108.788 108.800 0.028 0.000 2.749 155 G HA2 -0.264 2.734 3.960 -1.602 0.000 0.242 155 G HA3 -0.264 2.734 3.960 -1.602 0.000 0.242 155 G C -0.447 174.395 174.900 -0.096 0.000 1.364 155 G CA -0.512 44.572 45.100 -0.026 0.000 0.888 155 G HN 0.248 nan 8.290 nan 0.000 0.566 156 L N 0.637 121.762 121.223 -0.162 0.000 2.467 156 L HA 0.550 3.928 4.340 -1.602 0.000 0.270 156 L C 0.746 177.576 176.870 -0.066 0.000 1.205 156 L CA 0.335 55.044 54.840 -0.218 0.000 0.828 156 L CB 0.932 42.844 42.059 -0.246 0.000 1.101 156 L HN 0.637 nan 8.230 nan 0.000 0.479 157 K N 1.220 121.631 120.400 0.019 0.000 2.498 157 K HA 0.339 3.697 4.320 -1.602 0.000 0.254 157 K C -1.039 175.515 176.600 -0.076 0.000 0.933 157 K CA -0.866 55.410 56.287 -0.018 0.000 0.806 157 K CB 2.001 34.502 32.500 0.001 0.000 1.301 157 K HN 0.639 nan 8.250 nan 0.000 0.432 158 D N 1.128 121.331 120.400 -0.327 0.000 2.411 158 D HA 0.217 3.896 4.640 -1.602 0.000 0.251 158 D C -1.730 174.362 176.300 -0.345 0.000 1.201 158 D CA -1.589 52.013 54.000 -0.664 0.000 0.996 158 D CB 0.482 40.657 40.800 -1.041 0.000 1.101 158 D HN 0.063 nan 8.370 nan 0.000 0.504 159 P HA -0.068 nan 4.420 nan 0.000 0.222 159 P C 0.753 178.017 177.300 -0.060 0.000 1.147 159 P CA 1.222 64.261 63.100 -0.102 0.000 0.790 159 P CB 0.208 31.901 31.700 -0.012 0.000 0.780 160 Q N -1.797 117.951 119.800 -0.086 0.000 2.392 160 Q HA 0.303 3.682 4.340 -1.602 0.000 0.203 160 Q C 1.483 177.453 176.000 -0.049 0.000 0.917 160 Q CA 0.845 56.620 55.803 -0.046 0.000 0.939 160 Q CB -0.494 28.225 28.738 -0.032 0.000 1.063 160 Q HN 0.237 nan 8.270 nan 0.000 0.516 161 G N -0.101 108.656 108.800 -0.072 0.000 2.176 161 G HA2 -0.249 2.750 3.960 -1.602 0.000 0.232 161 G HA3 -0.249 2.750 3.960 -1.602 0.000 0.232 161 G C -0.101 174.762 174.900 -0.062 0.000 0.986 161 G CA -0.221 44.850 45.100 -0.049 0.000 0.643 161 G HN 0.239 nan 8.290 nan 0.000 0.522 162 K N 1.883 122.229 120.400 -0.089 0.000 2.355 162 K HA 0.352 3.710 4.320 -1.602 0.000 0.270 162 K C -2.144 174.396 176.600 -0.099 0.000 1.003 162 K CA -1.126 55.111 56.287 -0.084 0.000 0.957 162 K CB 0.894 33.345 32.500 -0.082 0.000 0.939 162 K HN 0.175 nan 8.250 nan 0.000 0.482 163 P HA 0.110 nan 4.420 nan 0.000 0.271 163 P C -0.671 176.607 177.300 -0.036 0.000 1.218 163 P CA 0.161 63.235 63.100 -0.043 0.000 0.780 163 P CB 0.704 32.391 31.700 -0.022 0.000 0.901 164 L N 2.581 123.792 121.223 -0.020 0.000 2.350 164 L HA 0.576 3.954 4.340 -1.602 0.000 0.260 164 L C 0.280 177.194 176.870 0.073 0.000 1.015 164 L CA -0.809 54.032 54.840 0.001 0.000 0.821 164 L CB 2.187 44.204 42.059 -0.071 0.000 1.370 164 L HN 0.625 nan 8.230 nan 0.000 0.416 165 H N 0.039 119.107 119.070 -0.004 0.000 3.017 165 H HA 0.484 4.079 4.556 -1.601 0.000 0.346 165 H C -1.990 173.359 175.328 0.036 0.000 1.286 165 H CA -0.829 55.171 56.048 -0.080 0.000 1.120 165 H CB 1.685 31.360 29.762 -0.146 0.000 1.860 165 H HN 0.505 nan 8.280 nan 0.000 0.542 166 Y N -0.749 119.520 120.300 -0.050 0.000 2.536 166 Y HA 0.449 4.039 4.550 -1.600 0.000 0.347 166 Y C -0.052 175.882 175.900 0.057 0.000 1.000 166 Y CA -1.129 56.930 58.100 -0.067 0.000 1.051 166 Y CB 1.216 39.656 38.460 -0.034 0.000 1.259 166 Y HN 0.441 nan 8.280 nan 0.000 0.468 167 D N 0.438 120.929 120.400 0.152 0.000 2.355 167 D HA 0.078 3.756 4.640 -1.602 0.000 0.206 167 D C 0.007 176.351 176.300 0.073 0.000 1.010 167 D CA 0.720 54.773 54.000 0.090 0.000 0.875 167 D CB 0.504 41.365 40.800 0.101 0.000 0.966 167 D HN 0.487 nan 8.370 nan 0.000 0.512 168 R N 0.291 120.869 120.500 0.130 0.000 2.548 168 R HA 0.562 3.940 4.340 -1.602 0.000 0.280 168 R C -1.816 174.447 176.300 -0.060 0.000 1.061 168 R CA -0.398 55.685 56.100 -0.028 0.000 0.915 168 R CB 1.795 32.012 30.300 -0.139 0.000 1.210 168 R HN -0.111 nan 8.270 nan 0.000 0.442 169 A N 3.732 126.462 122.820 -0.151 0.000 2.304 169 A HA 0.704 4.062 4.320 -1.602 0.000 0.323 169 A C -1.554 175.830 177.584 -0.333 0.000 1.195 169 A CA -0.377 51.536 52.037 -0.207 0.000 0.826 169 A CB 0.582 19.533 19.000 -0.082 0.000 1.184 169 A HN 0.601 nan 8.150 nan 0.000 0.496 170 Y N -0.045 120.231 120.300 -0.040 0.000 2.485 170 Y HA 0.656 4.243 4.550 -1.604 0.000 0.345 170 Y C 0.581 176.434 175.900 -0.079 0.000 0.998 170 Y CA -0.522 57.552 58.100 -0.043 0.000 1.059 170 Y CB 2.613 41.042 38.460 -0.051 0.000 1.234 170 Y HN 0.571 nan 8.280 nan 0.000 0.461 171 T N 4.020 118.646 114.554 0.120 0.000 2.809 171 T HA 0.703 4.092 4.350 -1.602 0.000 0.284 171 T C -1.304 173.363 174.700 -0.054 0.000 0.992 171 T CA -0.392 61.711 62.100 0.005 0.000 0.957 171 T CB -0.043 68.822 68.868 -0.004 0.000 0.942 171 T HN 0.400 nan 8.240 nan 0.000 0.439 172 I N 4.418 124.882 120.570 -0.177 0.000 2.410 172 I HA 0.508 3.716 4.170 -1.602 0.000 0.286 172 I C 0.718 176.573 176.117 -0.438 0.000 1.009 172 I CA -0.369 60.718 61.300 -0.355 0.000 1.111 172 I CB 1.930 39.564 38.000 -0.610 0.000 1.262 172 I HN 0.709 nan 8.210 nan 0.000 0.443 173 G N 4.447 113.103 108.800 -0.239 0.000 2.322 173 G HA2 0.502 3.501 3.960 -1.602 0.000 0.309 173 G HA3 0.502 3.501 3.960 -1.602 0.000 0.309 173 G C -0.781 173.934 174.900 -0.307 0.000 1.121 173 G CA -0.365 44.563 45.100 -0.287 0.000 0.886 173 G HN 0.598 nan 8.290 nan 0.000 0.447 174 E N 1.612 121.530 120.200 -0.470 0.000 2.191 174 E HA 0.556 3.945 4.350 -1.602 0.000 0.278 174 E C -1.362 174.976 176.600 -0.436 0.000 0.972 174 E CA -0.727 55.591 56.400 -0.137 0.000 0.804 174 E CB 1.005 30.788 29.700 0.139 0.000 1.110 174 E HN 0.260 nan 8.360 nan 0.000 0.394 175 F N 3.720 123.712 119.950 0.071 0.000 2.577 175 F HA 0.162 3.733 4.527 -1.593 0.000 0.344 175 F C -0.555 175.245 175.800 -0.000 0.000 1.145 175 F CA -1.120 56.896 58.000 0.027 0.000 0.996 175 F CB 1.293 40.297 39.000 0.007 0.000 1.248 175 F HN 0.347 nan 8.300 nan 0.000 0.447 176 D N 4.868 125.330 120.400 0.102 0.000 2.339 176 D HA 0.274 3.952 4.640 -1.602 0.000 0.256 176 D C -0.449 175.770 176.300 -0.135 0.000 1.214 176 D CA 0.040 54.015 54.000 -0.041 0.000 0.877 176 D CB 1.276 42.071 40.800 -0.008 0.000 1.111 176 D HN 0.381 nan 8.370 nan 0.000 0.478 177 L N 1.789 122.845 121.223 -0.278 0.000 2.334 177 L HA 0.364 3.742 4.340 -1.602 0.000 0.273 177 L C -0.729 175.879 176.870 -0.437 0.000 1.013 177 L CA -1.202 53.527 54.840 -0.185 0.000 0.816 177 L CB 1.240 43.274 42.059 -0.042 0.000 1.278 177 L HN 0.321 nan 8.230 nan 0.000 0.431 178 Y N 2.896 123.264 120.300 0.113 0.000 2.837 178 Y HA 0.384 3.969 4.550 -1.608 0.000 0.356 178 Y C -0.212 175.766 175.900 0.129 0.000 1.035 178 Y CA -0.795 57.373 58.100 0.114 0.000 1.165 178 Y CB 0.477 38.993 38.460 0.093 0.000 1.147 178 Y HN 0.260 nan 8.280 nan 0.000 0.628 179 I N 4.046 124.738 120.570 0.203 0.000 2.352 179 I HA 0.279 3.487 4.170 -1.602 0.000 0.290 179 I C -2.394 173.934 176.117 0.352 0.000 1.036 179 I CA -2.942 58.481 61.300 0.206 0.000 1.336 179 I CB 0.565 38.539 38.000 -0.044 0.000 1.407 179 I HN 0.208 nan 8.210 nan 0.000 0.497 180 P HA 0.278 nan 4.420 nan 0.000 0.272 180 P C -0.635 176.853 177.300 0.313 0.000 1.223 180 P CA -0.363 62.921 63.100 0.307 0.000 0.784 180 P CB 0.863 32.751 31.700 0.313 0.000 0.923 181 K N 0.646 121.148 120.400 0.170 0.000 2.259 181 K HA 0.642 4.001 4.320 -1.602 0.000 0.249 181 K C 0.434 177.041 176.600 0.011 0.000 0.942 181 K CA -0.786 55.521 56.287 0.034 0.000 0.816 181 K CB 1.724 34.175 32.500 -0.082 0.000 1.155 181 K HN 0.537 nan 8.250 nan 0.000 0.428 182 G N 1.224 110.007 108.800 -0.029 0.000 2.547 182 G HA2 0.178 3.177 3.960 -1.602 0.000 0.291 182 G HA3 0.178 3.177 3.960 -1.602 0.000 0.291 182 G C -1.817 173.063 174.900 -0.033 0.000 1.211 182 G CA -1.276 43.808 45.100 -0.027 0.000 0.950 182 G HN 0.341 nan 8.290 nan 0.000 0.504 183 P HA -0.083 nan 4.420 nan 0.000 0.218 183 P C 1.204 178.483 177.300 -0.035 0.000 1.148 183 P CA 1.468 64.553 63.100 -0.024 0.000 0.822 183 P CB 0.113 31.803 31.700 -0.017 0.000 0.784 184 D N -1.376 119.000 120.400 -0.040 0.000 2.371 184 D HA -0.004 3.674 4.640 -1.602 0.000 0.221 184 D C 1.412 177.671 176.300 -0.068 0.000 0.986 184 D CA 0.945 54.916 54.000 -0.047 0.000 0.899 184 D CB -1.284 39.490 40.800 -0.043 0.000 0.902 184 D HN 0.224 nan 8.370 nan 0.000 0.530 185 G N -0.772 107.977 108.800 -0.084 0.000 2.153 185 G HA2 -0.303 2.696 3.960 -1.602 0.000 0.252 185 G HA3 -0.303 2.696 3.960 -1.602 0.000 0.252 185 G C 0.155 174.930 174.900 -0.209 0.000 0.994 185 G CA 0.441 45.462 45.100 -0.131 0.000 0.698 185 G HN 0.500 nan 8.290 nan 0.000 0.521 186 K N -0.962 119.335 120.400 -0.172 0.000 2.098 186 K HA 0.594 3.953 4.320 -1.602 0.000 0.258 186 K C 0.181 176.663 176.600 -0.197 0.000 0.973 186 K CA -0.947 55.223 56.287 -0.195 0.000 0.898 186 K CB 0.824 33.273 32.500 -0.083 0.000 1.057 186 K HN 0.304 nan 8.250 nan 0.000 0.447 187 Y N 1.512 121.822 120.300 0.017 0.000 2.597 187 Y HA 0.096 3.684 4.550 -1.603 0.000 0.336 187 Y C 1.285 177.168 175.900 -0.029 0.000 1.216 187 Y CA 0.170 58.288 58.100 0.030 0.000 1.463 187 Y CB 0.362 38.868 38.460 0.076 0.000 1.303 187 Y HN 0.292 nan 8.280 nan 0.000 0.576 188 K N 2.828 123.302 120.400 0.124 0.000 2.249 188 K HA 0.078 3.437 4.320 -1.602 0.000 0.280 188 K C -0.614 175.829 176.600 -0.262 0.000 1.033 188 K CA -0.541 55.649 56.287 -0.162 0.000 0.946 188 K CB 0.782 33.103 32.500 -0.299 0.000 1.005 188 K HN 0.651 nan 8.250 nan 0.000 0.469 189 D N 2.379 122.576 120.400 -0.339 0.000 2.168 189 D HA 0.205 3.884 4.640 -1.602 0.000 0.246 189 D C -1.242 174.812 176.300 -0.409 0.000 1.050 189 D CA -0.360 53.499 54.000 -0.234 0.000 0.857 189 D CB 0.699 41.443 40.800 -0.094 0.000 1.169 189 D HN 0.282 nan 8.370 nan 0.000 0.453 190 Y N 0.941 121.273 120.300 0.053 0.000 2.409 190 Y HA 0.431 4.019 4.550 -1.603 0.000 0.343 190 Y C 1.147 177.075 175.900 0.047 0.000 0.973 190 Y CA -0.900 57.233 58.100 0.056 0.000 1.064 190 Y CB 2.225 40.731 38.460 0.077 0.000 1.207 190 Y HN 0.479 nan 8.280 nan 0.000 0.452 191 A N 1.561 124.494 122.820 0.187 0.000 1.930 191 A HA 0.006 3.364 4.320 -1.602 0.000 0.217 191 A C 1.027 178.683 177.584 0.121 0.000 1.175 191 A CA 1.821 53.928 52.037 0.117 0.000 0.627 191 A CB -0.564 18.489 19.000 0.087 0.000 0.815 191 A HN 0.706 nan 8.150 nan 0.000 0.443 192 T N -4.705 109.939 114.554 0.150 0.000 2.930 192 T HA 0.506 3.894 4.350 -1.602 0.000 0.290 192 T C 0.698 175.478 174.700 0.134 0.000 1.052 192 T CA -0.204 61.966 62.100 0.117 0.000 1.017 192 T CB 1.186 70.109 68.868 0.093 0.000 1.137 192 T HN 0.118 nan 8.240 nan 0.000 0.511 193 L N 1.756 123.048 121.223 0.116 0.000 2.017 193 L HA 0.151 3.530 4.340 -1.602 0.000 0.208 193 L C 2.793 179.821 176.870 0.264 0.000 1.073 193 L CA 2.568 57.504 54.840 0.161 0.000 0.745 193 L CB -1.443 40.666 42.059 0.083 0.000 0.894 193 L HN 0.948 nan 8.230 nan 0.000 0.432 194 A N -0.936 122.004 122.820 0.200 0.000 1.986 194 A HA -0.258 3.101 4.320 -1.602 0.000 0.220 194 A C 2.163 179.779 177.584 0.053 0.000 1.171 194 A CA 1.981 54.109 52.037 0.152 0.000 0.640 194 A CB -0.684 18.361 19.000 0.075 0.000 0.811 194 A HN 0.656 nan 8.150 nan 0.000 0.451 195 E N 0.032 120.258 120.200 0.044 0.000 2.347 195 E HA -0.091 3.297 4.350 -1.602 0.000 0.196 195 E C 2.100 178.520 176.600 -0.299 0.000 1.008 195 E CA 0.901 57.299 56.400 -0.003 0.000 0.852 195 E CB -0.067 29.719 29.700 0.144 0.000 0.783 195 E HN 0.832 nan 8.360 nan 0.000 0.505 196 S N -0.222 115.194 115.700 -0.472 0.000 2.489 196 S HA -0.145 3.363 4.470 -1.602 0.000 0.228 196 S C 1.818 176.099 174.600 -0.532 0.000 0.995 196 S CA 0.116 57.698 58.200 -1.030 0.000 0.934 196 S CB -0.311 62.571 63.200 -0.530 0.000 0.771 196 S HN 0.358 nan 8.310 nan 0.000 0.522 197 Y N 3.128 123.105 120.300 -0.538 0.000 2.030 197 Y HA -0.033 3.556 4.550 -1.602 0.000 0.274 197 Y C 2.537 178.099 175.900 -0.562 0.000 1.153 197 Y CA 1.598 59.194 58.100 -0.842 0.000 1.115 197 Y CB -1.186 36.683 38.460 -0.985 0.000 0.969 197 Y HN 0.253 nan 8.280 nan 0.000 0.488 198 G N -0.355 108.155 108.800 -0.484 0.000 2.446 198 G HA2 -0.279 2.720 3.960 -1.602 0.000 0.217 198 G HA3 -0.279 2.720 3.960 -1.602 0.000 0.217 198 G C 1.327 176.022 174.900 -0.342 0.000 1.168 198 G CA 1.209 46.042 45.100 -0.445 0.000 0.771 198 G HN 0.448 nan 8.290 nan 0.000 0.551 199 D N 0.170 120.441 120.400 -0.215 0.000 2.117 199 D HA -0.062 3.616 4.640 -1.602 0.000 0.197 199 D C 2.766 179.000 176.300 -0.110 0.000 0.987 199 D CA 1.444 55.392 54.000 -0.086 0.000 0.829 199 D CB -0.678 40.170 40.800 0.079 0.000 0.961 199 D HN 0.217 nan 8.370 nan 0.000 0.460 200 T N 0.776 115.215 114.554 -0.191 0.000 2.652 200 T HA -0.127 3.261 4.350 -1.602 0.000 0.267 200 T C 2.286 176.871 174.700 -0.192 0.000 1.039 200 T CA 1.176 63.204 62.100 -0.119 0.000 1.153 200 T CB -0.549 68.263 68.868 -0.092 0.000 0.863 200 T HN -0.045 nan 8.240 nan 0.000 0.428 201 V N 1.556 121.219 119.914 -0.419 0.000 2.313 201 V HA -0.273 2.885 4.120 -1.602 0.000 0.253 201 V C 2.871 178.827 176.094 -0.231 0.000 1.070 201 V CA 2.152 64.220 62.300 -0.387 0.000 1.057 201 V CB -1.054 30.419 31.823 -0.584 0.000 0.653 201 V HN 0.459 nan 8.190 nan 0.000 0.450 202 Q N -1.317 118.371 119.800 -0.186 0.000 2.119 202 Q HA -0.118 3.261 4.340 -1.602 0.000 0.201 202 Q C 2.291 178.263 176.000 -0.047 0.000 0.972 202 Q CA 1.512 57.254 55.803 -0.102 0.000 0.847 202 Q CB -0.375 28.318 28.738 -0.075 0.000 0.903 202 Q HN 0.771 nan 8.270 nan 0.000 0.433 203 V N 0.548 120.458 119.914 -0.007 0.000 2.307 203 V HA -0.270 2.888 4.120 -1.602 0.000 0.245 203 V C 2.249 178.367 176.094 0.040 0.000 1.045 203 V CA 2.091 64.442 62.300 0.085 0.000 1.024 203 V CB -0.700 31.240 31.823 0.195 0.000 0.651 203 V HN 0.479 nan 8.190 nan 0.000 0.449 204 M N -0.354 119.157 119.600 -0.148 0.000 2.089 204 M HA -0.268 3.251 4.480 -1.602 0.000 0.257 204 M C 2.402 178.535 176.300 -0.277 0.000 1.071 204 M CA 2.069 57.062 55.300 -0.511 0.000 1.096 204 M CB -0.545 31.772 32.600 -0.473 0.000 1.330 204 M HN 0.204 nan 8.290 nan 0.000 0.403 205 R N -0.375 120.034 120.500 -0.151 0.000 2.193 205 R HA -0.096 3.282 4.340 -1.602 0.000 0.229 205 R C 2.178 178.455 176.300 -0.038 0.000 1.110 205 R CA 1.715 57.761 56.100 -0.090 0.000 0.988 205 R CB -0.734 29.520 30.300 -0.076 0.000 0.871 205 R HN 0.555 nan 8.270 nan 0.000 0.458 206 T N -1.263 113.288 114.554 -0.005 0.000 3.113 206 T HA 0.029 3.418 4.350 -1.602 0.000 0.263 206 T C 1.143 175.884 174.700 0.067 0.000 1.143 206 T CA 0.361 62.483 62.100 0.036 0.000 1.090 206 T CB -0.250 68.656 68.868 0.064 0.000 0.922 206 T HN 0.305 nan 8.240 nan 0.000 0.521 207 L N 0.110 121.374 121.223 0.068 0.000 4.367 207 L HA -0.151 3.227 4.340 -1.602 0.000 0.424 207 L C -0.369 176.640 176.870 0.233 0.000 1.152 207 L CA 0.699 55.617 54.840 0.130 0.000 0.974 207 L CB -2.873 39.228 42.059 0.071 0.000 2.012 207 L HN 0.386 nan 8.230 nan 0.000 0.922 208 T N 0.268 114.981 114.554 0.264 0.000 2.821 208 T HA 0.491 3.880 4.350 -1.602 0.000 0.307 208 T C -2.237 172.569 174.700 0.177 0.000 1.034 208 T CA -1.193 61.016 62.100 0.182 0.000 0.953 208 T CB 1.707 70.638 68.868 0.105 0.000 0.968 208 T HN -0.117 nan 8.240 nan 0.000 0.462 209 P HA 0.158 nan 4.420 nan 0.000 0.271 209 P C 0.848 178.026 177.300 -0.203 0.000 1.216 209 P CA -0.350 62.474 63.100 -0.461 0.000 0.776 209 P CB 0.692 32.105 31.700 -0.479 0.000 0.881 210 S N 1.027 116.619 115.700 -0.180 0.000 2.436 210 S HA -0.020 3.488 4.470 -1.602 0.000 0.228 210 S C 0.506 174.850 174.600 -0.427 0.000 1.014 210 S CA 0.751 58.864 58.200 -0.145 0.000 0.950 210 S CB -0.552 62.657 63.200 0.017 0.000 0.784 210 S HN 0.515 nan 8.310 nan 0.000 0.504 211 H N -0.427 118.528 119.070 -0.191 0.000 2.996 211 H HA 0.549 4.143 4.556 -1.603 0.000 0.368 211 H C -1.446 173.783 175.328 -0.166 0.000 1.185 211 H CA -0.829 55.119 56.048 -0.166 0.000 1.160 211 H CB 1.694 31.346 29.762 -0.182 0.000 1.820 211 H HN 0.152 nan 8.280 nan 0.000 0.547 212 I N 2.815 123.374 120.570 -0.017 0.000 2.468 212 I HA 0.302 3.511 4.170 -1.602 0.000 0.285 212 I C -0.290 175.809 176.117 -0.030 0.000 1.039 212 I CA -1.037 60.247 61.300 -0.026 0.000 1.074 212 I CB 2.010 39.975 38.000 -0.059 0.000 1.228 212 I HN 0.223 nan 8.210 nan 0.000 0.436 213 V N 1.933 121.886 119.914 0.065 0.000 2.789 213 V HA 0.596 3.755 4.120 -1.602 0.000 0.311 213 V C -0.791 175.477 176.094 0.291 0.000 1.073 213 V CA -0.744 61.591 62.300 0.058 0.000 0.921 213 V CB 2.104 33.949 31.823 0.035 0.000 1.009 213 V HN 0.350 nan 8.190 nan 0.000 0.426 214 F N 3.098 123.063 119.950 0.024 0.000 2.427 214 F HA 0.499 4.061 4.527 -1.609 0.000 0.352 214 F C 1.218 177.055 175.800 0.063 0.000 1.100 214 F CA -0.541 57.480 58.000 0.035 0.000 1.191 214 F CB 0.121 39.112 39.000 -0.015 0.000 1.128 214 F HN 0.854 nan 8.300 nan 0.000 0.533 215 N N 1.695 120.583 118.700 0.314 0.000 2.721 215 N HA -0.197 3.582 4.740 -1.602 0.000 0.249 215 N C 1.006 176.544 175.510 0.048 0.000 1.072 215 N CA 1.357 54.509 53.050 0.170 0.000 0.710 215 N CB -1.241 37.312 38.487 0.110 0.000 0.993 215 N HN 1.059 nan 8.380 nan 0.000 0.547 216 G N -1.945 106.852 108.800 -0.005 0.000 2.232 216 G HA2 -0.315 2.684 3.960 -1.602 0.000 0.226 216 G HA3 -0.315 2.684 3.960 -1.602 0.000 0.226 216 G C 0.014 174.855 174.900 -0.099 0.000 0.996 216 G CA 0.529 45.542 45.100 -0.146 0.000 0.626 216 G HN 0.668 nan 8.290 nan 0.000 0.509 217 K N 0.061 120.436 120.400 -0.041 0.000 2.546 217 K HA 0.556 3.915 4.320 -1.602 0.000 0.264 217 K C 0.041 176.613 176.600 -0.047 0.000 0.937 217 K CA -0.708 55.544 56.287 -0.060 0.000 0.833 217 K CB 2.309 34.777 32.500 -0.053 0.000 1.378 217 K HN 0.150 nan 8.250 nan 0.000 0.432 218 V N 2.592 122.468 119.914 -0.063 0.000 2.617 218 V HA 0.105 3.263 4.120 -1.602 0.000 0.304 218 V C 1.394 177.446 176.094 -0.070 0.000 1.040 218 V CA 1.829 64.085 62.300 -0.073 0.000 1.149 218 V CB 0.523 32.322 31.823 -0.039 0.000 0.914 218 V HN 1.119 nan 8.190 nan 0.000 0.487 219 G N 3.820 112.558 108.800 -0.104 0.000 2.162 219 G HA2 -0.253 2.746 3.960 -1.602 0.000 0.260 219 G HA3 -0.253 2.746 3.960 -1.602 0.000 0.260 219 G C 1.013 175.880 174.900 -0.056 0.000 0.976 219 G CA 0.557 45.603 45.100 -0.090 0.000 0.655 219 G HN 1.420 nan 8.290 nan 0.000 0.533 220 A N -0.426 122.375 122.820 -0.032 0.000 1.948 220 A HA 0.228 3.587 4.320 -1.602 0.000 0.220 220 A C 1.896 179.487 177.584 0.013 0.000 1.177 220 A CA 1.718 53.757 52.037 0.004 0.000 0.636 220 A CB -0.174 18.846 19.000 0.035 0.000 0.815 220 A HN 0.997 nan 8.150 nan 0.000 0.449 221 L N 0.682 121.912 121.223 0.011 0.000 3.094 221 L HA 0.206 3.585 4.340 -1.602 0.000 0.254 221 L C 0.346 177.196 176.870 -0.033 0.000 1.298 221 L CA -0.037 54.811 54.840 0.013 0.000 1.050 221 L CB -0.114 41.991 42.059 0.076 0.000 1.420 221 L HN 0.453 nan 8.230 nan 0.000 0.548 222 T N -4.256 110.271 114.554 -0.046 0.000 2.907 222 T HA 0.799 4.187 4.350 -1.602 0.000 0.290 222 T C 0.725 175.473 174.700 0.080 0.000 1.066 222 T CA 0.045 62.140 62.100 -0.008 0.000 1.012 222 T CB 2.509 71.289 68.868 -0.147 0.000 1.184 222 T HN 0.287 nan 8.240 nan 0.000 0.522 223 G N 1.144 110.037 108.800 0.154 0.000 2.611 223 G HA2 -0.098 2.900 3.960 -1.602 0.000 0.301 223 G HA3 -0.098 2.900 3.960 -1.602 0.000 0.301 223 G C 1.313 176.256 174.900 0.072 0.000 1.233 223 G CA 1.160 46.319 45.100 0.099 0.000 0.993 223 G HN 1.871 nan 8.290 nan 0.000 0.553 224 A N -0.383 122.468 122.820 0.051 0.000 2.032 224 A HA -0.081 3.277 4.320 -1.602 0.000 0.221 224 A C 2.013 179.623 177.584 0.043 0.000 1.165 224 A CA 2.353 54.416 52.037 0.043 0.000 0.645 224 A CB -0.413 18.609 19.000 0.035 0.000 0.807 224 A HN 0.672 nan 8.150 nan 0.000 0.453 225 N N 0.065 118.789 118.700 0.040 0.000 2.336 225 N HA 0.192 3.971 4.740 -1.602 0.000 0.189 225 N C 0.708 176.231 175.510 0.022 0.000 1.113 225 N CA 0.652 53.721 53.050 0.031 0.000 0.858 225 N CB -0.181 38.321 38.487 0.024 0.000 0.970 225 N HN 0.476 nan 8.380 nan 0.000 0.471 226 A N 1.353 124.199 122.820 0.044 0.000 2.586 226 A HA 0.091 3.449 4.320 -1.602 0.000 0.231 226 A C 0.715 178.281 177.584 -0.029 0.000 1.055 226 A CA 0.153 52.218 52.037 0.047 0.000 0.756 226 A CB 0.071 19.140 19.000 0.115 0.000 0.988 226 A HN 0.231 nan 8.150 nan 0.000 0.509 227 L N 0.944 122.097 121.223 -0.118 0.000 2.466 227 L HA 0.525 3.904 4.340 -1.602 0.000 0.257 227 L C 0.938 177.723 176.870 -0.142 0.000 1.189 227 L CA -0.102 54.533 54.840 -0.341 0.000 0.813 227 L CB 0.681 42.297 42.059 -0.739 0.000 1.118 227 L HN 0.910 nan 8.230 nan 0.000 0.471 228 T N -1.427 113.105 114.554 -0.037 0.000 2.909 228 T HA 0.861 4.249 4.350 -1.602 0.000 0.299 228 T C -0.680 174.078 174.700 0.096 0.000 1.073 228 T CA -0.605 61.521 62.100 0.043 0.000 0.999 228 T CB 2.278 71.193 68.868 0.079 0.000 1.098 228 T HN 0.892 nan 8.240 nan 0.000 0.477 229 A N 1.786 124.560 122.820 -0.076 0.000 2.557 229 A HA 0.877 4.235 4.320 -1.602 0.000 0.292 229 A C -1.554 175.951 177.584 -0.131 0.000 1.139 229 A CA -1.193 50.784 52.037 -0.100 0.000 0.665 229 A CB 1.373 20.227 19.000 -0.244 0.000 1.285 229 A HN 0.871 nan 8.150 nan 0.000 0.433 230 K N 0.110 120.481 120.400 -0.048 0.000 2.375 230 K HA 0.596 3.954 4.320 -1.602 0.000 0.249 230 K C -0.964 175.670 176.600 0.055 0.000 0.942 230 K CA -0.901 55.386 56.287 -0.000 0.000 0.806 230 K CB 2.336 34.859 32.500 0.037 0.000 1.227 230 K HN 0.418 nan 8.250 nan 0.000 0.430 231 V N 2.104 122.066 119.914 0.080 0.000 2.681 231 V HA -0.016 3.143 4.120 -1.602 0.000 0.306 231 V C 1.414 177.565 176.094 0.094 0.000 1.077 231 V CA 2.139 64.513 62.300 0.124 0.000 1.224 231 V CB 0.154 32.038 31.823 0.102 0.000 0.879 231 V HN 1.174 nan 8.190 nan 0.000 0.494 232 G N 3.475 112.328 108.800 0.087 0.000 2.258 232 G HA2 -0.220 2.779 3.960 -1.602 0.000 0.233 232 G HA3 -0.220 2.779 3.960 -1.602 0.000 0.233 232 G C 0.216 175.157 174.900 0.069 0.000 1.006 232 G CA 0.242 45.376 45.100 0.056 0.000 0.620 232 G HN 0.700 nan 8.290 nan 0.000 0.511 233 E N 1.239 121.506 120.200 0.112 0.000 2.331 233 E HA 0.510 3.898 4.350 -1.602 0.000 0.272 233 E C -0.375 176.298 176.600 0.121 0.000 1.036 233 E CA -0.013 56.464 56.400 0.129 0.000 0.864 233 E CB 0.546 30.337 29.700 0.153 0.000 1.035 233 E HN 0.132 nan 8.360 nan 0.000 0.408 234 T N 3.237 117.834 114.554 0.071 0.000 2.749 234 T HA 0.304 3.693 4.350 -1.602 0.000 0.287 234 T C -0.404 174.365 174.700 0.115 0.000 0.970 234 T CA -0.710 61.398 62.100 0.014 0.000 0.980 234 T CB 0.727 69.514 68.868 -0.135 0.000 0.924 234 T HN 0.343 nan 8.240 nan 0.000 0.456 235 V N 2.658 122.657 119.914 0.142 0.000 2.547 235 V HA 0.785 3.944 4.120 -1.602 0.000 0.299 235 V C -0.429 175.723 176.094 0.097 0.000 1.040 235 V CA -1.232 61.171 62.300 0.173 0.000 0.913 235 V CB 1.414 33.428 31.823 0.317 0.000 0.992 235 V HN 0.703 nan 8.190 nan 0.000 0.449 236 L N 5.291 126.505 121.223 -0.015 0.000 2.272 236 L HA 0.614 3.993 4.340 -1.602 0.000 0.289 236 L C -0.706 176.123 176.870 -0.068 0.000 1.032 236 L CA -0.143 54.603 54.840 -0.157 0.000 0.810 236 L CB 0.945 42.580 42.059 -0.707 0.000 1.205 236 L HN 0.744 nan 8.230 nan 0.000 0.422 237 L N 7.032 128.261 121.223 0.011 0.000 2.277 237 L HA 0.468 3.847 4.340 -1.602 0.000 0.284 237 L C -0.422 176.500 176.870 0.087 0.000 1.028 237 L CA -0.294 54.560 54.840 0.025 0.000 0.835 237 L CB 0.994 43.020 42.059 -0.054 0.000 1.215 237 L HN 0.573 nan 8.230 nan 0.000 0.425 238 I N 2.573 123.163 120.570 0.034 0.000 2.342 238 I HA 0.208 3.417 4.170 -1.602 0.000 0.291 238 I C -0.281 175.868 176.117 0.053 0.000 1.010 238 I CA -0.214 61.110 61.300 0.041 0.000 1.308 238 I CB 0.858 38.839 38.000 -0.031 0.000 1.400 238 I HN 0.544 nan 8.210 nan 0.000 0.488 239 H N 4.583 123.668 119.070 0.026 0.000 2.906 239 H HA 0.404 4.006 4.556 -1.590 0.000 0.324 239 H C -0.681 174.594 175.328 -0.089 0.000 0.973 239 H CA -0.462 55.577 56.048 -0.015 0.000 1.321 239 H CB 1.094 30.913 29.762 0.094 0.000 1.535 239 H HN 0.648 nan 8.280 nan 0.000 0.518 240 S N 4.366 120.007 115.700 -0.097 0.000 2.549 240 S HA 0.457 3.965 4.470 -1.602 0.000 0.297 240 S C -0.592 173.897 174.600 -0.185 0.000 1.115 240 S CA -0.962 57.155 58.200 -0.139 0.000 1.059 240 S CB 2.280 65.343 63.200 -0.228 0.000 1.046 240 S HN 0.624 nan 8.310 nan 0.000 0.506 241 Q N 0.787 120.477 119.800 -0.183 0.000 2.483 241 Q HA 0.463 3.841 4.340 -1.602 0.000 0.245 241 Q C -0.060 175.817 176.000 -0.204 0.000 0.902 241 Q CA -0.385 55.283 55.803 -0.224 0.000 0.767 241 Q CB 1.539 30.192 28.738 -0.142 0.000 1.341 241 Q HN 0.955 nan 8.270 nan 0.000 0.453 242 A N 3.034 125.702 122.820 -0.254 0.000 2.208 242 A HA -0.006 3.353 4.320 -1.602 0.000 0.209 242 A C 1.170 178.658 177.584 -0.160 0.000 1.161 242 A CA 1.394 53.306 52.037 -0.209 0.000 0.782 242 A CB 0.154 19.009 19.000 -0.241 0.000 0.816 242 A HN 0.614 nan 8.150 nan 0.000 0.477 243 N N -1.862 116.770 118.700 -0.114 0.000 2.218 243 N HA 0.155 3.934 4.740 -1.602 0.000 0.224 243 N C 0.123 175.626 175.510 -0.012 0.000 1.248 243 N CA 0.011 53.033 53.050 -0.047 0.000 0.875 243 N CB 0.569 39.064 38.487 0.014 0.000 1.165 243 N HN 0.313 nan 8.380 nan 0.000 0.485 244 R N 0.127 120.609 120.500 -0.031 0.000 2.668 244 R HA 0.274 3.653 4.340 -1.602 0.000 0.272 244 R C -1.530 174.725 176.300 -0.074 0.000 1.019 244 R CA -0.660 55.434 56.100 -0.009 0.000 0.894 244 R CB 1.003 31.330 30.300 0.044 0.000 1.228 244 R HN 0.036 nan 8.270 nan 0.000 0.460 245 D N 1.041 121.397 120.400 -0.074 0.000 2.382 245 D HA 0.150 3.828 4.640 -1.602 0.000 0.240 245 D C -0.147 176.056 176.300 -0.162 0.000 1.146 245 D CA 0.624 54.491 54.000 -0.222 0.000 0.897 245 D CB 1.616 42.375 40.800 -0.069 0.000 1.197 245 D HN 0.409 nan 8.370 nan 0.000 0.432 246 T N -0.580 113.794 114.554 -0.301 0.000 2.816 246 T HA 0.550 3.938 4.350 -1.602 0.000 0.299 246 T C -1.453 173.128 174.700 -0.200 0.000 1.230 246 T CA -0.986 61.010 62.100 -0.173 0.000 1.007 246 T CB 1.123 69.900 68.868 -0.151 0.000 1.289 246 T HN 0.510 nan 8.240 nan 0.000 0.508 247 R N 1.769 122.184 120.500 -0.143 0.000 2.639 247 R HA 0.400 3.779 4.340 -1.602 0.000 0.273 247 R C -3.142 172.928 176.300 -0.382 0.000 1.732 247 R CA -1.785 54.246 56.100 -0.115 0.000 1.586 247 R CB 0.592 30.935 30.300 0.072 0.000 1.263 247 R HN 0.312 nan 8.270 nan 0.000 0.615 248 P HA -0.027 nan 4.420 nan 0.000 0.266 248 P C -0.973 175.642 177.300 -1.142 0.000 1.195 248 P CA 0.337 62.799 63.100 -1.064 0.000 0.768 248 P CB 0.399 31.346 31.700 -1.255 0.000 0.838 249 H N 1.680 120.248 119.070 -0.837 0.000 2.974 249 H HA 0.596 4.189 4.556 -1.605 0.000 0.366 249 H C -1.917 173.320 175.328 -0.152 0.000 1.155 249 H CA -0.895 54.862 56.048 -0.486 0.000 1.186 249 H CB 0.888 30.568 29.762 -0.137 0.000 1.799 249 H HN 0.182 nan 8.280 nan 0.000 0.541 250 L N 6.215 127.123 121.223 -0.526 0.000 2.295 250 L HA 0.443 3.822 4.340 -1.602 0.000 0.281 250 L C -1.029 175.575 176.870 -0.443 0.000 1.018 250 L CA -0.342 54.377 54.840 -0.202 0.000 0.841 250 L CB 0.382 42.404 42.059 -0.062 0.000 1.218 250 L HN 0.645 nan 8.230 nan 0.000 0.424 251 I N 6.302 126.827 120.570 -0.074 0.000 2.587 251 I HA 0.218 3.427 4.170 -1.602 0.000 0.284 251 I C 1.443 177.654 176.117 0.157 0.000 1.134 251 I CA 0.833 62.202 61.300 0.115 0.000 1.410 251 I CB 0.181 38.330 38.000 0.248 0.000 1.392 251 I HN 0.938 nan 8.210 nan 0.000 0.545 252 G N 4.292 113.145 108.800 0.089 0.000 2.176 252 G HA2 -0.180 2.819 3.960 -1.602 0.000 0.253 252 G HA3 -0.180 2.819 3.960 -1.602 0.000 0.253 252 G C 0.334 175.373 174.900 0.231 0.000 0.979 252 G CA -0.062 45.108 45.100 0.117 0.000 0.641 252 G HN 1.003 nan 8.290 nan 0.000 0.530 253 G N -1.626 107.158 108.800 -0.027 0.000 3.222 253 G HA2 0.783 3.782 3.960 -1.602 0.000 0.263 253 G HA3 0.783 3.782 3.960 -1.602 0.000 0.263 253 G C -0.936 173.489 174.900 -0.791 0.000 1.312 253 G CA -0.230 44.639 45.100 -0.385 0.000 0.934 253 G HN 0.578 nan 8.290 nan 0.000 0.577 254 H N -2.515 116.112 119.070 -0.739 0.000 2.942 254 H HA 0.572 4.166 4.556 -1.604 0.000 0.316 254 H C -0.001 175.180 175.328 -0.245 0.000 1.323 254 H CA -0.071 55.823 56.048 -0.257 0.000 1.144 254 H CB 1.740 31.465 29.762 -0.063 0.000 1.866 254 H HN 0.792 nan 8.280 nan 0.000 0.545 255 G N 0.257 109.065 108.800 0.013 0.000 2.504 255 G HA2 0.151 3.149 3.960 -1.602 0.000 0.326 255 G HA3 0.151 3.149 3.960 -1.602 0.000 0.326 255 G C -0.197 174.555 174.900 -0.248 0.000 1.073 255 G CA -0.373 44.517 45.100 -0.350 0.000 1.030 255 G HN 0.558 nan 8.290 nan 0.000 0.448 256 D N 2.023 122.337 120.400 -0.144 0.000 2.084 256 D HA -0.053 3.625 4.640 -1.602 0.000 0.194 256 D C -0.038 175.759 176.300 -0.838 0.000 0.990 256 D CA 1.280 55.053 54.000 -0.379 0.000 0.826 256 D CB 0.227 40.901 40.800 -0.210 0.000 0.971 256 D HN 0.553 nan 8.370 nan 0.000 0.453 257 W N -0.447 120.716 121.300 -0.227 0.000 2.957 257 W HA 0.505 4.201 4.660 -1.606 0.000 0.336 257 W C -1.156 175.073 176.519 -0.483 0.000 1.087 257 W CA -0.741 56.365 57.345 -0.398 0.000 1.235 257 W CB 1.736 30.944 29.460 -0.420 0.000 1.399 257 W HN -0.453 nan 8.180 nan 0.000 0.480 258 V N 2.648 122.328 119.914 -0.390 0.000 2.623 258 V HA 0.391 3.549 4.120 -1.602 0.000 0.304 258 V C -0.975 174.933 176.094 -0.309 0.000 1.054 258 V CA -1.009 61.060 62.300 -0.385 0.000 0.882 258 V CB 1.867 33.317 31.823 -0.622 0.000 1.002 258 V HN 0.570 nan 8.190 nan 0.000 0.424 259 W N 4.148 125.431 121.300 -0.028 0.000 2.351 259 W HA 0.307 4.002 4.660 -1.609 0.000 0.320 259 W C 1.182 177.688 176.519 -0.022 0.000 0.947 259 W CA -0.380 56.974 57.345 0.015 0.000 1.565 259 W CB 1.204 30.706 29.460 0.070 0.000 1.409 259 W HN 0.980 nan 8.180 nan 0.000 0.399 260 E N -0.090 120.205 120.200 0.158 0.000 2.106 260 E HA -0.182 3.206 4.350 -1.602 0.000 0.192 260 E C 1.661 178.339 176.600 0.129 0.000 0.984 260 E CA 1.924 58.433 56.400 0.182 0.000 0.806 260 E CB -0.251 29.592 29.700 0.239 0.000 0.750 260 E HN 0.179 nan 8.360 nan 0.000 0.458 261 T N -3.039 111.574 114.554 0.099 0.000 3.113 261 T HA 0.273 3.662 4.350 -1.602 0.000 0.256 261 T C 1.543 176.199 174.700 -0.074 0.000 1.131 261 T CA 0.237 62.352 62.100 0.025 0.000 1.074 261 T CB 0.186 69.074 68.868 0.034 0.000 0.944 261 T HN 0.501 nan 8.240 nan 0.000 0.516 262 G N 1.639 110.408 108.800 -0.052 0.000 2.147 262 G HA2 -0.196 2.802 3.960 -1.602 0.000 0.244 262 G HA3 -0.196 2.802 3.960 -1.602 0.000 0.244 262 G C -0.191 174.336 174.900 -0.621 0.000 1.005 262 G CA -0.178 44.753 45.100 -0.281 0.000 0.713 262 G HN 0.545 nan 8.290 nan 0.000 0.515 263 K N 0.172 120.345 120.400 -0.378 0.000 2.521 263 K HA 0.477 3.835 4.320 -1.602 0.000 0.248 263 K C 0.483 176.973 176.600 -0.183 0.000 0.978 263 K CA -1.144 54.895 56.287 -0.415 0.000 0.947 263 K CB 0.602 32.976 32.500 -0.210 0.000 1.165 263 K HN -0.005 nan 8.250 nan 0.000 0.445 264 F N 0.895 120.688 119.950 -0.262 0.000 2.408 264 F HA -0.097 3.470 4.527 -1.599 0.000 0.300 264 F C 1.977 177.788 175.800 0.018 0.000 1.090 264 F CA 0.537 58.333 58.000 -0.341 0.000 1.427 264 F CB -0.717 38.009 39.000 -0.456 0.000 1.070 264 F HN 0.584 nan 8.300 nan 0.000 0.549 265 A N -0.733 122.206 122.820 0.199 0.000 2.209 265 A HA -0.031 3.328 4.320 -1.602 0.000 0.212 265 A C 1.012 178.710 177.584 0.190 0.000 1.158 265 A CA 0.292 52.432 52.037 0.172 0.000 0.742 265 A CB -0.659 18.411 19.000 0.117 0.000 0.790 265 A HN 0.181 nan 8.150 nan 0.000 0.472 266 N N 1.037 119.893 118.700 0.260 0.000 2.487 266 N HA 0.343 4.122 4.740 -1.602 0.000 0.292 266 N C -3.036 172.645 175.510 0.284 0.000 1.108 266 N CA -1.465 51.724 53.050 0.231 0.000 0.956 266 N CB 0.920 39.530 38.487 0.205 0.000 1.176 266 N HN 0.066 nan 8.380 nan 0.000 0.484 267 P HA 0.156 nan 4.420 nan 0.000 0.268 267 P C -2.456 174.785 177.300 -0.099 0.000 1.205 267 P CA -0.730 62.399 63.100 0.049 0.000 0.771 267 P CB -0.022 31.691 31.700 0.021 0.000 0.858 268 P HA 0.225 nan 4.420 nan 0.000 0.276 268 P C -0.441 176.745 177.300 -0.190 0.000 1.261 268 P CA -0.281 62.398 63.100 -0.703 0.000 0.800 268 P CB 1.056 31.818 31.700 -1.562 0.000 1.066 269 Q N -0.059 119.628 119.800 -0.188 0.000 2.215 269 Q HA 0.417 3.795 4.340 -1.602 0.000 0.256 269 Q C 0.174 176.043 176.000 -0.219 0.000 0.972 269 Q CA -0.726 55.013 55.803 -0.108 0.000 0.889 269 Q CB 1.852 30.532 28.738 -0.097 0.000 1.281 269 Q HN 0.459 nan 8.270 nan 0.000 0.456 270 R N -0.003 120.296 120.500 -0.335 0.000 2.832 270 R HA 0.441 3.819 4.340 -1.602 0.000 0.271 270 R C -0.822 175.239 176.300 -0.399 0.000 0.996 270 R CA -0.638 55.067 56.100 -0.659 0.000 0.977 270 R CB 1.107 30.693 30.300 -1.190 0.000 1.168 270 R HN 0.525 nan 8.270 nan 0.000 0.482 271 D N 0.069 120.227 120.400 -0.404 0.000 3.076 271 D HA -0.146 3.532 4.640 -1.602 0.000 0.218 271 D C -0.292 175.989 176.300 -0.031 0.000 1.156 271 D CA 0.898 54.760 54.000 -0.229 0.000 0.921 271 D CB -1.084 39.575 40.800 -0.236 0.000 1.113 271 D HN 0.473 nan 8.370 nan 0.000 0.418 272 L N 1.169 122.379 121.223 -0.023 0.000 2.490 272 L HA 0.023 3.401 4.340 -1.602 0.000 0.274 272 L C 2.239 179.288 176.870 0.299 0.000 1.201 272 L CA 0.389 55.308 54.840 0.131 0.000 0.869 272 L CB 0.431 42.575 42.059 0.142 0.000 1.123 272 L HN 0.134 nan 8.230 nan 0.000 0.484 273 E N 0.784 121.155 120.200 0.285 0.000 2.086 273 E HA 0.010 3.399 4.350 -1.602 0.000 0.190 273 E C -0.140 176.705 176.600 0.409 0.000 0.975 273 E CA 0.523 57.096 56.400 0.288 0.000 0.813 273 E CB 0.267 30.083 29.700 0.194 0.000 0.768 273 E HN 0.596 nan 8.360 nan 0.000 0.457 274 T N 0.889 115.631 114.554 0.315 0.000 2.952 274 T HA 0.420 3.808 4.350 -1.602 0.000 0.305 274 T C -1.460 173.419 174.700 0.298 0.000 1.064 274 T CA -0.894 61.288 62.100 0.137 0.000 1.008 274 T CB 1.025 69.865 68.868 -0.047 0.000 1.078 274 T HN 0.370 nan 8.240 nan 0.000 0.459 275 W N 1.737 123.087 121.300 0.084 0.000 2.869 275 W HA 0.879 4.569 4.660 -1.617 0.000 0.345 275 W C -1.379 175.240 176.519 0.168 0.000 1.191 275 W CA -1.400 56.003 57.345 0.098 0.000 1.104 275 W CB 0.656 30.163 29.460 0.078 0.000 1.471 275 W HN 0.468 nan 8.180 nan 0.000 0.612 276 F N 2.717 122.778 119.950 0.186 0.000 2.499 276 F HA 0.486 5.015 4.527 0.004 0.000 0.333 276 F C -0.926 174.913 175.800 0.067 0.000 1.138 276 F CA -2.027 56.001 58.000 0.046 0.000 0.945 276 F CB 0.801 39.825 39.000 0.040 0.000 1.181 276 F HN 0.114 nan 8.300 nan 0.000 0.435 277 I N 6.195 126.504 120.570 -0.435 0.000 2.304 277 I HA 0.336 3.545 4.170 -1.602 0.000 0.291 277 I C 0.245 175.921 176.117 -0.735 0.000 1.018 277 I CA -0.574 60.483 61.300 -0.406 0.000 1.260 277 I CB 1.039 38.885 38.000 -0.256 0.000 1.390 277 I HN 0.518 nan 8.210 nan 0.000 0.475 278 R N 3.535 123.716 120.500 -0.532 0.000 2.442 278 R HA 0.334 3.713 4.340 -1.602 0.000 0.291 278 R C 0.808 176.971 176.300 -0.227 0.000 1.069 278 R CA -0.189 55.676 56.100 -0.392 0.000 1.022 278 R CB 0.457 30.680 30.300 -0.129 0.000 0.976 278 R HN 0.829 nan 8.270 nan 0.000 0.443 279 G N 0.657 109.352 108.800 -0.175 0.000 2.414 279 G HA2 0.312 3.311 3.960 -1.602 0.000 0.236 279 G HA3 0.312 3.311 3.960 -1.602 0.000 0.236 279 G C 0.814 175.684 174.900 -0.050 0.000 1.293 279 G CA 0.178 45.217 45.100 -0.103 0.000 0.869 279 G HN 0.815 nan 8.290 nan 0.000 0.556 280 G N -0.272 108.508 108.800 -0.034 0.000 2.149 280 G HA2 0.123 3.121 3.960 -1.602 0.000 0.235 280 G HA3 0.123 3.121 3.960 -1.602 0.000 0.235 280 G C 0.369 175.349 174.900 0.133 0.000 1.018 280 G CA 0.885 46.035 45.100 0.082 0.000 0.728 280 G HN 2.249 nan 8.290 nan 0.000 0.508 281 S N -1.699 114.000 115.700 -0.001 0.000 2.625 281 S HA 0.965 4.474 4.470 -1.602 0.000 0.271 281 S C -0.513 174.036 174.600 -0.085 0.000 1.161 281 S CA 0.290 58.481 58.200 -0.015 0.000 0.820 281 S CB 1.950 65.131 63.200 -0.033 0.000 1.137 281 S HN 2.028 nan 8.310 nan 0.000 0.470 282 A N 0.384 123.139 122.820 -0.108 0.000 2.371 282 A HA 0.949 4.308 4.320 -1.602 0.000 0.311 282 A C 0.193 177.716 177.584 -0.101 0.000 1.068 282 A CA -0.358 51.618 52.037 -0.102 0.000 0.744 282 A CB 1.197 20.120 19.000 -0.128 0.000 1.239 282 A HN 1.658 nan 8.150 nan 0.000 0.435 283 G N -0.450 108.352 108.800 0.004 0.000 2.685 283 G HA2 0.847 3.845 3.960 -1.602 0.000 0.298 283 G HA3 0.847 3.845 3.960 -1.602 0.000 0.298 283 G C -0.677 174.302 174.900 0.132 0.000 1.277 283 G CA -0.202 44.939 45.100 0.069 0.000 0.986 283 G HN 1.848 nan 8.290 nan 0.000 0.487 284 A N -1.098 121.840 122.820 0.196 0.000 2.459 284 A HA 0.866 4.225 4.320 -1.602 0.000 0.296 284 A C -0.470 177.265 177.584 0.252 0.000 1.039 284 A CA 0.045 52.219 52.037 0.229 0.000 0.698 284 A CB 1.440 20.588 19.000 0.247 0.000 1.261 284 A HN 2.070 nan 8.150 nan 0.000 0.405 285 A N 2.177 125.079 122.820 0.137 0.000 2.371 285 A HA 0.777 4.135 4.320 -1.602 0.000 0.311 285 A C -0.907 176.716 177.584 0.066 0.000 1.068 285 A CA -0.450 51.559 52.037 -0.046 0.000 0.744 285 A CB 0.845 19.568 19.000 -0.462 0.000 1.239 285 A HN 0.866 nan 8.150 nan 0.000 0.435 286 L N 1.982 123.268 121.223 0.105 0.000 2.307 286 L HA 0.528 3.907 4.340 -1.602 0.000 0.282 286 L C -0.847 176.077 176.870 0.090 0.000 1.051 286 L CA -0.489 54.427 54.840 0.126 0.000 0.804 286 L CB 1.145 43.340 42.059 0.227 0.000 1.197 286 L HN 0.753 nan 8.230 nan 0.000 0.431 287 Y N 1.349 121.575 120.300 -0.122 0.000 2.421 287 Y HA 0.405 3.995 4.550 -1.600 0.000 0.339 287 Y C -0.604 175.116 175.900 -0.299 0.000 0.996 287 Y CA -0.837 57.107 58.100 -0.260 0.000 1.046 287 Y CB 2.125 40.341 38.460 -0.406 0.000 1.226 287 Y HN 0.461 nan 8.280 nan 0.000 0.445 288 T N 7.299 121.284 114.554 -0.947 0.000 2.743 288 T HA 0.376 3.764 4.350 -1.602 0.000 0.292 288 T C -0.676 173.404 174.700 -1.033 0.000 0.972 288 T CA -0.266 61.429 62.100 -0.674 0.000 0.967 288 T CB -0.300 68.360 68.868 -0.347 0.000 0.926 288 T HN 0.346 nan 8.240 nan 0.000 0.459 289 F N 2.559 122.220 119.950 -0.481 0.000 2.529 289 F HA 0.231 3.798 4.527 -1.601 0.000 0.365 289 F C 1.696 177.411 175.800 -0.142 0.000 1.102 289 F CA 0.107 57.944 58.000 -0.270 0.000 1.271 289 F CB 0.791 39.747 39.000 -0.073 0.000 1.120 289 F HN 0.483 nan 8.300 nan 0.000 0.579 290 K N 0.960 121.441 120.400 0.136 0.000 2.464 290 K HA 0.161 3.520 4.320 -1.602 0.000 0.206 290 K C -0.120 176.521 176.600 0.070 0.000 1.186 290 K CA 0.092 56.416 56.287 0.063 0.000 0.990 290 K CB 0.725 33.226 32.500 0.003 0.000 1.003 290 K HN 0.522 nan 8.250 nan 0.000 0.562 291 Q N 0.881 120.808 119.800 0.211 0.000 2.372 291 Q HA 0.368 3.747 4.340 -1.602 0.000 0.273 291 Q C -2.700 173.516 176.000 0.360 0.000 1.078 291 Q CA -2.057 53.809 55.803 0.106 0.000 0.806 291 Q CB 2.468 31.142 28.738 -0.106 0.000 1.332 291 Q HN -0.025 nan 8.270 nan 0.000 0.435 292 P HA 0.541 nan 4.420 nan 0.000 0.277 292 P C -0.085 177.419 177.300 0.341 0.000 1.271 292 P CA 0.181 63.470 63.100 0.315 0.000 0.795 292 P CB 1.058 32.920 31.700 0.271 0.000 1.101 293 G N -1.718 107.220 108.800 0.230 0.000 2.354 293 G HA2 0.049 3.047 3.960 -1.602 0.000 0.582 293 G HA3 0.049 3.047 3.960 -1.602 0.000 0.582 293 G C -1.548 173.416 174.900 0.106 0.000 1.316 293 G CA -0.713 44.459 45.100 0.119 0.000 0.995 293 G HN 0.397 nan 8.290 nan 0.000 0.573 294 V N 1.097 121.022 119.914 0.018 0.000 2.406 294 V HA 0.538 3.696 4.120 -1.602 0.000 0.272 294 V C -0.302 175.806 176.094 0.023 0.000 1.043 294 V CA -0.306 62.020 62.300 0.042 0.000 0.915 294 V CB 0.513 32.295 31.823 -0.069 0.000 0.988 294 V HN 0.562 nan 8.190 nan 0.000 0.466 295 Y N 2.397 122.769 120.300 0.119 0.000 2.419 295 Y HA 0.689 4.276 4.550 -1.604 0.000 0.328 295 Y C 0.536 176.567 175.900 0.218 0.000 1.162 295 Y CA -0.701 57.511 58.100 0.187 0.000 1.174 295 Y CB 1.547 40.177 38.460 0.283 0.000 1.228 295 Y HN 0.665 nan 8.280 nan 0.000 0.473 296 A N 2.502 125.548 122.820 0.377 0.000 2.292 296 A HA 0.484 3.843 4.320 -1.602 0.000 0.319 296 A C -1.861 175.941 177.584 0.362 0.000 1.206 296 A CA -0.491 51.773 52.037 0.377 0.000 0.835 296 A CB -0.007 19.166 19.000 0.288 0.000 1.164 296 A HN 0.673 nan 8.150 nan 0.000 0.505 297 Y N 4.095 124.522 120.300 0.212 0.000 2.331 297 Y HA 0.585 4.176 4.550 -1.599 0.000 0.338 297 Y C -0.906 175.152 175.900 0.263 0.000 0.976 297 Y CA -1.232 56.984 58.100 0.193 0.000 1.137 297 Y CB 1.077 39.652 38.460 0.192 0.000 1.172 297 Y HN 0.748 nan 8.280 nan 0.000 0.478 298 L N 3.021 124.096 121.223 -0.247 0.000 2.568 298 L HA 0.533 3.911 4.340 -1.602 0.000 0.257 298 L C -1.167 175.577 176.870 -0.210 0.000 1.024 298 L CA -1.327 53.400 54.840 -0.189 0.000 0.854 298 L CB 1.114 42.998 42.059 -0.292 0.000 1.460 298 L HN 0.550 nan 8.230 nan 0.000 0.409 299 N N 0.586 119.205 118.700 -0.134 0.000 2.431 299 N HA 0.021 3.800 4.740 -1.602 0.000 0.265 299 N C 0.129 175.558 175.510 -0.135 0.000 1.184 299 N CA 0.277 53.251 53.050 -0.126 0.000 0.943 299 N CB 0.182 38.625 38.487 -0.074 0.000 1.080 299 N HN 0.794 nan 8.380 nan 0.000 0.477 300 H N 3.133 122.108 119.070 -0.158 0.000 2.592 300 H HA 0.059 3.652 4.556 -1.605 0.000 0.291 300 H C -0.344 174.929 175.328 -0.091 0.000 1.052 300 H CA -0.019 55.945 56.048 -0.140 0.000 1.175 300 H CB -0.192 29.435 29.762 -0.225 0.000 1.378 300 H HN 0.518 nan 8.280 nan 0.000 0.576 301 N N 1.406 120.124 118.700 0.030 0.000 2.415 301 N HA -0.008 3.771 4.740 -1.602 0.000 0.246 301 N C 1.066 176.556 175.510 -0.033 0.000 1.078 301 N CA -0.175 52.889 53.050 0.024 0.000 0.942 301 N CB 0.528 39.025 38.487 0.017 0.000 1.140 301 N HN 0.319 nan 8.380 nan 0.000 0.501 302 L N 3.958 125.167 121.223 -0.023 0.000 2.201 302 L HA -0.092 3.287 4.340 -1.602 0.000 0.212 302 L C 1.970 178.902 176.870 0.102 0.000 1.105 302 L CA 0.751 55.609 54.840 0.029 0.000 0.775 302 L CB -0.139 41.943 42.059 0.038 0.000 0.913 302 L HN 0.583 nan 8.230 nan 0.000 0.440 303 I N -0.129 120.463 120.570 0.037 0.000 2.142 303 I HA -0.271 2.938 4.170 -1.602 0.000 0.240 303 I C 2.405 178.515 176.117 -0.011 0.000 1.078 303 I CA 1.451 62.765 61.300 0.024 0.000 1.343 303 I CB -0.435 37.567 38.000 0.004 0.000 1.046 303 I HN 0.263 nan 8.210 nan 0.000 0.405 304 E N 1.135 121.311 120.200 -0.040 0.000 2.118 304 E HA -0.226 3.163 4.350 -1.602 0.000 0.195 304 E C 2.282 178.790 176.600 -0.153 0.000 0.992 304 E CA 1.361 57.713 56.400 -0.080 0.000 0.804 304 E CB -0.190 29.471 29.700 -0.065 0.000 0.741 304 E HN 0.562 nan 8.360 nan 0.000 0.458 305 A N 0.672 123.375 122.820 -0.195 0.000 1.840 305 A HA -0.083 3.276 4.320 -1.602 0.000 0.214 305 A C 1.822 179.156 177.584 -0.417 0.000 1.198 305 A CA 1.021 52.814 52.037 -0.407 0.000 0.608 305 A CB -0.580 18.083 19.000 -0.562 0.000 0.839 305 A HN 0.154 nan 8.150 nan 0.000 0.443 306 F N -0.366 119.497 119.950 -0.145 0.000 2.317 306 F HA 0.077 3.642 4.527 -1.604 0.000 0.293 306 F C 2.507 178.252 175.800 -0.091 0.000 1.085 306 F CA 0.976 58.909 58.000 -0.111 0.000 1.390 306 F CB 0.067 39.013 39.000 -0.090 0.000 1.077 306 F HN 0.118 nan 8.300 nan 0.000 0.517 307 E N 0.243 120.500 120.200 0.094 0.000 2.086 307 E HA 0.029 3.418 4.350 -1.602 0.000 0.190 307 E C 2.197 178.778 176.600 -0.031 0.000 0.975 307 E CA 0.993 57.408 56.400 0.026 0.000 0.813 307 E CB -0.173 29.532 29.700 0.008 0.000 0.768 307 E HN 0.371 nan 8.360 nan 0.000 0.457 308 L N -1.470 119.712 121.223 -0.069 0.000 2.556 308 L HA 0.279 3.658 4.340 -1.602 0.000 0.226 308 L C 1.377 178.182 176.870 -0.107 0.000 1.089 308 L CA 0.566 55.345 54.840 -0.102 0.000 0.864 308 L CB 0.428 42.422 42.059 -0.107 0.000 1.067 308 L HN 0.245 nan 8.230 nan 0.000 0.477 309 G N 0.161 108.858 108.800 -0.171 0.000 2.192 309 G HA2 -0.191 2.807 3.960 -1.602 0.000 0.193 309 G HA3 -0.191 2.807 3.960 -1.602 0.000 0.193 309 G C 0.463 175.103 174.900 -0.432 0.000 0.999 309 G CA -0.149 44.812 45.100 -0.231 0.000 0.659 309 G HN 0.310 nan 8.290 nan 0.000 0.503 310 A N 0.241 122.755 122.820 -0.510 0.000 3.048 310 A HA 0.837 4.196 4.320 -1.602 0.000 0.264 310 A C 0.754 177.554 177.584 -1.306 0.000 1.796 310 A CA 1.355 52.847 52.037 -0.909 0.000 1.445 310 A CB -0.843 17.905 19.000 -0.419 0.000 1.074 310 A HN 2.142 nan 8.150 nan 0.000 0.621 311 A N 0.256 122.228 122.820 -1.413 0.000 2.540 311 A HA 0.776 4.135 4.320 -1.602 0.000 0.297 311 A C -0.129 177.160 177.584 -0.492 0.000 1.056 311 A CA 0.114 51.634 52.037 -0.861 0.000 0.700 311 A CB 0.843 19.411 19.000 -0.721 0.000 1.280 311 A HN 1.566 nan 8.150 nan 0.000 0.398 312 G N -0.024 108.737 108.800 -0.065 0.000 2.733 312 G HA2 0.699 3.698 3.960 -1.602 0.000 0.288 312 G HA3 0.699 3.698 3.960 -1.602 0.000 0.288 312 G C -1.287 173.640 174.900 0.044 0.000 1.373 312 G CA -0.576 44.518 45.100 -0.009 0.000 0.895 312 G HN 0.860 nan 8.290 nan 0.000 0.479 313 H N -1.310 117.841 119.070 0.135 0.000 2.621 313 H HA 0.609 4.204 4.556 -1.603 0.000 0.360 313 H C -0.573 174.817 175.328 0.103 0.000 1.163 313 H CA -0.777 55.350 56.048 0.131 0.000 1.194 313 H CB 2.672 32.489 29.762 0.092 0.000 1.649 313 H HN 0.228 nan 8.280 nan 0.000 0.532 314 I N 2.028 122.770 120.570 0.286 0.000 2.439 314 I HA 0.212 3.421 4.170 -1.602 0.000 0.285 314 I C -0.552 175.650 176.117 0.142 0.000 1.021 314 I CA -0.710 60.672 61.300 0.137 0.000 1.091 314 I CB 1.788 39.856 38.000 0.114 0.000 1.242 314 I HN 0.358 nan 8.210 nan 0.000 0.439 315 K N 6.448 126.883 120.400 0.058 0.000 2.262 315 K HA 0.561 3.919 4.320 -1.602 0.000 0.282 315 K C -1.322 175.266 176.600 -0.019 0.000 1.066 315 K CA -0.363 55.955 56.287 0.052 0.000 0.901 315 K CB 1.227 33.754 32.500 0.045 0.000 1.089 315 K HN 0.459 nan 8.250 nan 0.000 0.476 316 V N 4.901 124.819 119.914 0.007 0.000 2.378 316 V HA 0.226 3.384 4.120 -1.602 0.000 0.288 316 V C -0.344 175.765 176.094 0.026 0.000 1.016 316 V CA -0.944 61.301 62.300 -0.092 0.000 0.840 316 V CB 1.389 33.092 31.823 -0.200 0.000 0.994 316 V HN 0.775 nan 8.190 nan 0.000 0.431 317 E N 2.699 122.905 120.200 0.010 0.000 2.319 317 E HA 0.794 4.182 4.350 -1.602 0.000 0.268 317 E C 0.542 177.184 176.600 0.071 0.000 1.050 317 E CA 0.368 56.797 56.400 0.050 0.000 0.878 317 E CB 1.969 31.692 29.700 0.039 0.000 1.066 317 E HN 0.998 nan 8.360 nan 0.000 0.406 318 G N -0.042 108.813 108.800 0.091 0.000 2.320 318 G HA2 -0.017 2.982 3.960 -1.602 0.000 0.274 318 G HA3 -0.017 2.982 3.960 -1.602 0.000 0.274 318 G C -1.280 173.696 174.900 0.127 0.000 1.324 318 G CA -0.412 44.746 45.100 0.097 0.000 0.957 318 G HN 0.377 nan 8.290 nan 0.000 0.481 319 K N 0.355 120.826 120.400 0.119 0.000 2.213 319 K HA 0.493 3.852 4.320 -1.602 0.000 0.270 319 K C 0.043 176.746 176.600 0.171 0.000 1.002 319 K CA -0.496 55.876 56.287 0.142 0.000 0.868 319 K CB 0.773 33.331 32.500 0.098 0.000 1.093 319 K HN 0.905 nan 8.250 nan 0.000 0.454 320 W N 4.598 125.931 121.300 0.056 0.000 2.231 320 W HA 0.109 3.807 4.660 -1.603 0.000 0.341 320 W C -0.062 176.490 176.519 0.056 0.000 1.298 320 W CA 0.386 57.766 57.345 0.058 0.000 1.266 320 W CB 0.495 29.981 29.460 0.043 0.000 1.172 320 W HN 0.730 nan 8.180 nan 0.000 0.568 321 N N 4.400 122.720 118.700 -0.632 0.000 2.564 321 N HA 0.036 3.814 4.740 -1.602 0.000 0.248 321 N C 0.195 175.492 175.510 -0.354 0.000 0.986 321 N CA -0.183 52.657 53.050 -0.350 0.000 0.921 321 N CB 0.612 38.932 38.487 -0.279 0.000 1.136 321 N HN 0.309 nan 8.380 nan 0.000 0.509 322 D N 1.587 121.987 120.400 0.001 0.000 2.310 322 D HA -0.130 3.549 4.640 -1.602 0.000 0.212 322 D C 0.954 177.294 176.300 0.067 0.000 0.965 322 D CA 0.730 54.824 54.000 0.156 0.000 0.879 322 D CB 0.347 41.272 40.800 0.208 0.000 0.921 322 D HN 0.666 nan 8.370 nan 0.000 0.510 323 D N 0.018 120.420 120.400 0.004 0.000 2.097 323 D HA -0.075 3.604 4.640 -1.602 0.000 0.197 323 D C 2.208 178.499 176.300 -0.015 0.000 0.984 323 D CA 0.682 54.681 54.000 -0.000 0.000 0.826 323 D CB -0.011 40.782 40.800 -0.012 0.000 0.973 323 D HN 0.106 nan 8.370 nan 0.000 0.460 324 L N -1.002 120.180 121.223 -0.069 0.000 2.027 324 L HA 0.025 3.403 4.340 -1.602 0.000 0.206 324 L C 1.218 178.072 176.870 -0.027 0.000 1.074 324 L CA 0.632 55.429 54.840 -0.072 0.000 0.745 324 L CB -0.134 41.838 42.059 -0.145 0.000 0.898 324 L HN 0.210 nan 8.230 nan 0.000 0.433 325 M N -0.707 118.879 119.600 -0.024 0.000 2.322 325 M HA 0.324 3.842 4.480 -1.602 0.000 0.285 325 M C -1.641 174.864 176.300 0.343 0.000 1.119 325 M CA -0.470 54.922 55.300 0.154 0.000 0.953 325 M CB 2.231 34.967 32.600 0.227 0.000 1.701 325 M HN -0.219 nan 8.290 nan 0.000 0.479 326 K N 3.314 123.873 120.400 0.264 0.000 2.535 326 K HA 0.258 3.617 4.320 -1.602 0.000 0.250 326 K C -1.411 175.278 176.600 0.149 0.000 0.948 326 K CA -0.459 55.975 56.287 0.244 0.000 0.796 326 K CB 2.325 34.926 32.500 0.168 0.000 1.216 326 K HN 0.861 nan 8.250 nan 0.000 0.432 327 Q N 5.796 125.658 119.800 0.104 0.000 2.325 327 Q HA 0.039 3.417 4.340 -1.602 0.000 0.256 327 Q C 0.815 176.837 176.000 0.037 0.000 1.142 327 Q CA -0.176 55.653 55.803 0.042 0.000 0.902 327 Q CB 0.416 29.145 28.738 -0.015 0.000 1.350 327 Q HN 0.574 nan 8.270 nan 0.000 0.449 328 I N 1.999 122.593 120.570 0.040 0.000 2.193 328 I HA -0.109 3.100 4.170 -1.602 0.000 0.240 328 I C 0.410 176.539 176.117 0.019 0.000 1.084 328 I CA 1.043 62.363 61.300 0.033 0.000 1.365 328 I CB -0.416 37.605 38.000 0.034 0.000 1.064 328 I HN 0.230 nan 8.210 nan 0.000 0.410 329 K N 0.663 121.072 120.400 0.014 0.000 2.502 329 K HA 0.727 4.086 4.320 -1.602 0.000 0.254 329 K C -0.139 176.461 176.600 -0.001 0.000 0.947 329 K CA -0.564 55.726 56.287 0.005 0.000 0.834 329 K CB 1.762 34.265 32.500 0.006 0.000 1.112 329 K HN 0.316 nan 8.250 nan 0.000 0.427 330 A N 3.634 126.449 122.820 -0.009 0.000 2.409 330 A HA 0.458 3.817 4.320 -1.602 0.000 0.246 330 A C -1.928 175.649 177.584 -0.013 0.000 1.099 330 A CA -0.813 51.214 52.037 -0.017 0.000 0.789 330 A CB -0.701 18.283 19.000 -0.025 0.000 1.053 330 A HN 0.606 nan 8.150 nan 0.000 0.503 331 P HA 0.379 nan 4.420 nan 0.000 0.262 331 P C -0.442 176.850 177.300 -0.012 0.000 1.182 331 P CA 0.959 64.051 63.100 -0.013 0.000 0.761 331 P CB 0.575 32.264 31.700 -0.017 0.000 0.795 332 A N 3.818 126.632 122.820 -0.009 0.000 2.601 332 A HA 0.645 4.003 4.320 -1.602 0.000 0.291 332 A C -2.764 174.816 177.584 -0.007 0.000 1.075 332 A CA -1.182 50.849 52.037 -0.009 0.000 0.671 332 A CB -0.398 18.598 19.000 -0.007 0.000 1.277 332 A HN 0.357 nan 8.150 nan 0.000 0.417 333 P HA 0.280 nan 4.420 nan 0.000 0.265 333 P C -0.537 176.760 177.300 -0.005 0.000 1.187 333 P CA 0.150 63.247 63.100 -0.006 0.000 0.766 333 P CB 0.090 31.787 31.700 -0.006 0.000 0.820 334 I N 4.442 125.009 120.570 -0.004 0.000 2.664 334 I HA 0.015 3.224 4.170 -1.602 0.000 0.284 334 I C -1.563 174.552 176.117 -0.003 0.000 1.154 334 I CA -1.423 59.875 61.300 -0.003 0.000 1.402 334 I CB -0.463 37.535 38.000 -0.004 0.000 1.395 334 I HN 0.263 nan 8.210 nan 0.000 0.545 335 P HA -0.010 nan 4.420 nan 0.000 0.259 335 P C -0.076 177.223 177.300 -0.002 0.000 1.163 335 P CA 0.190 63.289 63.100 -0.001 0.000 0.760 335 P CB 0.306 32.005 31.700 -0.000 0.000 0.762 336 R N 0.000 120.499 120.500 -0.002 0.000 2.786 336 R HA 0.000 3.379 4.340 -1.602 0.000 0.208 336 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 336 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 336 R HN 0.000 nan 8.270 nan 0.000 0.535