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 1gs7_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 IGGFGDWVWE 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 0.000 176.052 176.000 0.086 0.000 1.003 1 Q CA 0.000 55.849 55.803 0.076 0.000 1.022 1 Q CB 0.000 28.787 28.738 0.082 0.000 1.108 2 D N 0.833 121.239 120.400 0.011 0.000 2.368 2 D HA 0.151 4.791 4.640 -0.001 0.000 0.268 2 D C 1.078 177.283 176.300 -0.158 0.000 1.298 2 D CA 0.653 54.620 54.000 -0.055 0.000 0.938 2 D CB 1.092 41.870 40.800 -0.036 0.000 1.101 2 D HN 0.316 nan 8.370 nan 0.000 0.509 3 A N 4.412 127.001 122.820 -0.385 0.000 1.978 3 A HA -0.207 4.113 4.320 -0.001 0.000 0.220 3 A C 1.800 179.219 177.584 -0.276 0.000 1.170 3 A CA 1.330 52.975 52.037 -0.652 0.000 0.636 3 A CB -0.231 17.967 19.000 -1.337 0.000 0.810 3 A HN 0.620 nan 8.150 nan 0.000 0.448 4 D N -0.178 120.124 120.400 -0.163 0.000 2.182 4 D HA -0.127 4.512 4.640 -0.001 0.000 0.201 4 D C 1.647 177.932 176.300 -0.026 0.000 0.986 4 D CA 1.409 55.375 54.000 -0.057 0.000 0.847 4 D CB -0.162 40.602 40.800 -0.061 0.000 0.942 4 D HN 0.557 nan 8.370 nan 0.000 0.467 5 K N -0.410 119.965 120.400 -0.042 0.000 2.361 5 K HA 0.178 4.497 4.320 -0.001 0.000 0.194 5 K C 0.805 177.404 176.600 -0.002 0.000 1.032 5 K CA -0.170 56.101 56.287 -0.026 0.000 1.048 5 K CB 0.730 33.212 32.500 -0.030 0.000 0.842 5 K HN 0.068 nan 8.250 nan 0.000 0.526 6 L N 2.381 123.604 121.223 0.001 0.000 2.472 6 L HA 0.144 4.483 4.340 -0.001 0.000 0.260 6 L C -2.102 174.833 176.870 0.109 0.000 1.209 6 L CA -2.101 52.749 54.840 0.016 0.000 0.817 6 L CB -0.105 41.926 42.059 -0.047 0.000 1.106 6 L HN -0.140 nan 8.230 nan 0.000 0.479 7 P HA 0.077 nan 4.420 nan 0.000 0.268 7 P C -1.086 176.284 177.300 0.116 0.000 1.204 7 P CA 0.217 63.371 63.100 0.090 0.000 0.768 7 P CB 0.306 32.021 31.700 0.025 0.000 0.842 8 H N 0.421 119.449 119.070 -0.070 0.000 2.457 8 H HA 0.461 5.016 4.556 -0.001 0.000 0.335 8 H C -0.077 175.196 175.328 -0.091 0.000 1.115 8 H CA -0.386 55.611 56.048 -0.085 0.000 1.219 8 H CB 1.804 31.513 29.762 -0.089 0.000 1.471 8 H HN 0.285 nan 8.280 nan 0.000 0.491 9 T N 2.769 117.292 114.554 -0.051 0.000 2.916 9 T HA 0.324 4.673 4.350 -0.001 0.000 0.298 9 T C -0.977 173.619 174.700 -0.174 0.000 1.031 9 T CA -0.941 61.105 62.100 -0.089 0.000 0.993 9 T CB 0.911 69.725 68.868 -0.090 0.000 1.045 9 T HN 0.511 nan 8.240 nan 0.000 0.454 10 K N 2.624 122.929 120.400 -0.157 0.000 2.159 10 K HA 0.720 5.040 4.320 -0.001 0.000 0.266 10 K C -0.931 175.514 176.600 -0.259 0.000 0.975 10 K CA -0.719 55.438 56.287 -0.215 0.000 0.865 10 K CB 2.003 34.427 32.500 -0.126 0.000 1.087 10 K HN 0.332 nan 8.250 nan 0.000 0.446 11 V N 2.318 121.984 119.914 -0.412 0.000 2.555 11 V HA 0.285 4.405 4.120 -0.001 0.000 0.302 11 V C -0.338 175.628 176.094 -0.213 0.000 1.038 11 V CA -0.832 61.239 62.300 -0.381 0.000 0.887 11 V CB 2.065 33.481 31.823 -0.678 0.000 0.991 11 V HN 0.788 nan 8.190 nan 0.000 0.434 12 T N 6.368 120.853 114.554 -0.114 0.000 2.771 12 T HA 0.538 4.888 4.350 -0.001 0.000 0.291 12 T C -0.048 174.671 174.700 0.032 0.000 0.954 12 T CA -0.125 61.965 62.100 -0.016 0.000 1.045 12 T CB 0.421 69.294 68.868 0.008 0.000 0.917 12 T HN 0.319 nan 8.240 nan 0.000 0.484 13 L N 3.515 124.798 121.223 0.102 0.000 2.418 13 L HA 0.655 4.995 4.340 -0.001 0.000 0.265 13 L C 0.403 177.370 176.870 0.161 0.000 1.143 13 L CA -0.784 54.160 54.840 0.174 0.000 0.809 13 L CB 0.924 43.093 42.059 0.183 0.000 1.124 13 L HN 0.432 nan 8.230 nan 0.000 0.456 14 V N -0.569 119.462 119.914 0.196 0.000 2.960 14 V HA 0.847 4.966 4.120 -0.001 0.000 0.315 14 V C 0.053 176.228 176.094 0.134 0.000 1.087 14 V CA -0.989 61.402 62.300 0.151 0.000 0.982 14 V CB 1.587 33.504 31.823 0.156 0.000 1.039 14 V HN 0.828 nan 8.190 nan 0.000 0.437 15 A N 3.495 126.380 122.820 0.108 0.000 2.445 15 A HA 0.677 4.997 4.320 -0.001 0.000 0.242 15 A C -2.238 175.406 177.584 0.099 0.000 1.075 15 A CA -1.087 51.007 52.037 0.095 0.000 0.777 15 A CB -0.671 18.374 19.000 0.074 0.000 1.013 15 A HN 0.855 nan 8.150 nan 0.000 0.493 16 P HA 0.098 nan 4.420 nan 0.000 0.268 16 P C -1.858 175.492 177.300 0.084 0.000 1.208 16 P CA -0.740 62.413 63.100 0.088 0.000 0.777 16 P CB 0.227 31.970 31.700 0.071 0.000 0.875 17 P HA 0.008 nan 4.420 nan 0.000 0.255 17 P C -0.148 177.295 177.300 0.238 0.000 1.248 17 P CA 0.535 63.715 63.100 0.132 0.000 0.807 17 P CB 0.454 32.196 31.700 0.070 0.000 1.150 18 Q N 0.227 120.150 119.800 0.204 0.000 2.471 18 Q HA 0.294 4.634 4.340 -0.001 0.000 0.223 18 Q C 0.054 176.126 176.000 0.119 0.000 1.045 18 Q CA -0.178 55.728 55.803 0.172 0.000 0.956 18 Q CB 0.699 29.521 28.738 0.140 0.000 1.249 18 Q HN -0.075 nan 8.270 nan 0.000 0.549 19 V N 1.078 121.045 119.914 0.088 0.000 2.638 19 V HA 0.148 4.268 4.120 -0.001 0.000 0.306 19 V C 0.051 176.208 176.094 0.106 0.000 1.052 19 V CA -0.967 61.371 62.300 0.063 0.000 0.885 19 V CB 1.568 33.401 31.823 0.017 0.000 0.999 19 V HN 0.870 nan 8.190 nan 0.000 0.424 20 H N 3.477 122.654 119.070 0.178 0.000 3.016 20 H HA 0.116 4.671 4.556 -0.001 0.000 0.345 20 H C -2.579 172.916 175.328 0.279 0.000 1.066 20 H CA -1.452 54.714 56.048 0.196 0.000 1.390 20 H CB 0.128 30.009 29.762 0.198 0.000 1.344 20 H HN 0.319 nan 8.280 nan 0.000 0.605 21 P HA -0.016 nan 4.420 nan 0.000 0.263 21 P C -0.277 177.225 177.300 0.337 0.000 1.175 21 P CA 0.981 64.203 63.100 0.204 0.000 0.761 21 P CB 0.248 32.036 31.700 0.145 0.000 0.794 22 H N -0.258 118.892 119.070 0.134 0.000 3.003 22 H HA 0.408 4.964 4.556 -0.001 0.000 0.327 22 H C -1.141 174.255 175.328 0.113 0.000 1.353 22 H CA -0.907 55.238 56.048 0.162 0.000 1.142 22 H CB 0.891 30.737 29.762 0.140 0.000 1.864 22 H HN 0.319 nan 8.280 nan 0.000 0.529 23 E N 0.632 120.968 120.200 0.227 0.000 2.283 23 E HA 0.161 4.510 4.350 -0.001 0.000 0.271 23 E C 0.243 177.008 176.600 0.274 0.000 1.031 23 E CA -0.498 55.973 56.400 0.118 0.000 0.868 23 E CB 2.367 32.108 29.700 0.068 0.000 1.094 23 E HN 0.523 nan 8.360 nan 0.000 0.401 24 Q N 0.719 120.571 119.800 0.086 0.000 1.865 24 Q HA 0.181 4.521 4.340 -0.001 0.000 0.268 24 Q C 0.196 176.302 176.000 0.176 0.000 0.961 24 Q CA 0.088 55.963 55.803 0.119 0.000 0.870 24 Q CB -0.077 28.572 28.738 -0.149 0.000 0.929 24 Q HN 0.597 nan 8.270 nan 0.000 0.450 25 A N 0.731 123.564 122.820 0.022 0.000 2.462 25 A HA 0.347 4.666 4.320 -0.001 0.000 0.243 25 A C -0.124 177.418 177.584 -0.071 0.000 1.076 25 A CA 0.380 52.410 52.037 -0.011 0.000 0.773 25 A CB 0.553 19.530 19.000 -0.038 0.000 1.010 25 A HN 0.272 nan 8.150 nan 0.000 0.493 26 T N 0.386 114.852 114.554 -0.146 0.000 2.903 26 T HA 0.461 4.810 4.350 -0.001 0.000 0.299 26 T C 0.397 175.015 174.700 -0.137 0.000 1.093 26 T CA -0.653 61.329 62.100 -0.196 0.000 1.002 26 T CB 1.137 69.760 68.868 -0.407 0.000 1.127 26 T HN 0.606 nan 8.240 nan 0.000 0.488 27 K N 1.381 121.718 120.400 -0.104 0.000 2.404 27 K HA 0.264 4.584 4.320 -0.001 0.000 0.194 27 K C 0.638 177.193 176.600 -0.074 0.000 1.023 27 K CA -0.148 56.094 56.287 -0.075 0.000 1.094 27 K CB 0.389 32.855 32.500 -0.056 0.000 0.841 27 K HN 0.375 nan 8.250 nan 0.000 0.523 28 S N 0.898 116.540 115.700 -0.097 0.000 2.573 28 S HA 0.186 4.655 4.470 -0.001 0.000 0.277 28 S C 0.641 175.201 174.600 -0.065 0.000 1.346 28 S CA -0.516 57.637 58.200 -0.078 0.000 1.034 28 S CB 1.089 64.235 63.200 -0.090 0.000 0.879 28 S HN 0.388 nan 8.310 nan 0.000 0.528 29 G N 1.188 109.966 108.800 -0.037 0.000 2.535 29 G HA2 0.538 4.497 3.960 -0.001 0.000 0.303 29 G HA3 0.538 4.497 3.960 -0.001 0.000 0.303 29 G C -2.938 171.958 174.900 -0.006 0.000 1.237 29 G CA -1.753 43.336 45.100 -0.019 0.000 0.986 29 G HN 0.412 nan 8.290 nan 0.000 0.494 30 P HA 0.129 nan 4.420 nan 0.000 0.263 30 P C -0.418 176.906 177.300 0.040 0.000 1.175 30 P CA 0.631 63.758 63.100 0.045 0.000 0.761 30 P CB 0.474 32.224 31.700 0.084 0.000 0.794 31 K N 0.978 121.399 120.400 0.035 0.000 2.433 31 K HA 0.575 4.894 4.320 -0.001 0.000 0.252 31 K C -1.148 175.425 176.600 -0.046 0.000 1.015 31 K CA -1.137 55.140 56.287 -0.017 0.000 0.860 31 K CB 1.813 34.290 32.500 -0.038 0.000 1.359 31 K HN -0.010 nan 8.250 nan 0.000 0.452 32 V N 2.351 122.125 119.914 -0.233 0.000 2.348 32 V HA 0.186 4.306 4.120 -0.001 0.000 0.270 32 V C -0.495 175.395 176.094 -0.340 0.000 1.037 32 V CA -0.785 61.280 62.300 -0.392 0.000 0.872 32 V CB 1.066 32.295 31.823 -0.990 0.000 1.002 32 V HN 0.397 nan 8.190 nan 0.000 0.464 33 V N 5.232 125.000 119.914 -0.242 0.000 2.364 33 V HA 0.353 4.472 4.120 -0.001 0.000 0.272 33 V C 0.236 176.065 176.094 -0.443 0.000 1.036 33 V CA -0.598 61.507 62.300 -0.325 0.000 0.880 33 V CB 1.139 32.823 31.823 -0.232 0.000 0.991 33 V HN 0.873 nan 8.190 nan 0.000 0.460 34 E N 4.380 124.289 120.200 -0.486 0.000 2.175 34 E HA 0.637 4.986 4.350 -0.001 0.000 0.278 34 E C -1.369 174.915 176.600 -0.526 0.000 0.969 34 E CA -0.262 55.932 56.400 -0.343 0.000 0.796 34 E CB 1.678 31.278 29.700 -0.166 0.000 1.104 34 E HN 0.537 nan 8.360 nan 0.000 0.395 35 F N 0.212 120.114 119.950 -0.080 0.000 2.603 35 F HA 0.478 5.004 4.527 -0.001 0.000 0.317 35 F C 0.146 175.926 175.800 -0.033 0.000 1.066 35 F CA -0.715 57.246 58.000 -0.065 0.000 0.941 35 F CB 2.391 41.348 39.000 -0.071 0.000 1.291 35 F HN 0.150 nan 8.300 nan 0.000 0.472 36 T N 2.624 117.291 114.554 0.190 0.000 2.886 36 T HA 0.678 5.028 4.350 -0.001 0.000 0.292 36 T C -0.786 173.982 174.700 0.115 0.000 1.012 36 T CA -0.671 61.502 62.100 0.120 0.000 0.982 36 T CB 1.481 70.396 68.868 0.078 0.000 1.018 36 T HN 0.406 nan 8.240 nan 0.000 0.451 37 M N 2.005 121.668 119.600 0.105 0.000 2.446 37 M HA 0.433 4.913 4.480 -0.001 0.000 0.294 37 M C -0.886 175.491 176.300 0.128 0.000 1.158 37 M CA -0.708 54.663 55.300 0.118 0.000 0.899 37 M CB 2.762 35.431 32.600 0.115 0.000 1.687 37 M HN 0.465 nan 8.290 nan 0.000 0.455 38 T N 3.389 118.009 114.554 0.110 0.000 2.786 38 T HA 0.565 4.914 4.350 -0.001 0.000 0.283 38 T C -0.080 174.643 174.700 0.038 0.000 0.992 38 T CA -0.509 61.634 62.100 0.071 0.000 0.954 38 T CB 0.704 69.600 68.868 0.047 0.000 0.934 38 T HN 0.432 nan 8.240 nan 0.000 0.440 39 I N 3.027 123.582 120.570 -0.025 0.000 2.556 39 I HA 0.165 4.335 4.170 -0.001 0.000 0.284 39 I C 0.822 176.841 176.117 -0.164 0.000 1.114 39 I CA 0.223 61.408 61.300 -0.191 0.000 1.418 39 I CB 0.458 38.229 38.000 -0.381 0.000 1.394 39 I HN 0.573 nan 8.210 nan 0.000 0.552 40 E N 6.613 126.697 120.200 -0.192 0.000 2.255 40 E HA 0.282 4.632 4.350 -0.001 0.000 0.256 40 E C -1.128 175.370 176.600 -0.170 0.000 0.887 40 E CA -0.640 55.680 56.400 -0.134 0.000 0.782 40 E CB 1.025 30.679 29.700 -0.077 0.000 1.214 40 E HN 0.526 nan 8.360 nan 0.000 0.417 41 E N 4.137 124.253 120.200 -0.140 0.000 2.289 41 E HA 0.232 4.582 4.350 -0.001 0.000 0.278 41 E C -0.686 175.863 176.600 -0.086 0.000 1.032 41 E CA -0.073 56.249 56.400 -0.130 0.000 0.854 41 E CB 1.028 30.680 29.700 -0.080 0.000 1.046 41 E HN 0.389 nan 8.360 nan 0.000 0.409 42 K N 1.453 121.799 120.400 -0.091 0.000 2.568 42 K HA 0.370 4.689 4.320 -0.001 0.000 0.273 42 K C -1.261 175.307 176.600 -0.054 0.000 0.951 42 K CA -1.131 55.121 56.287 -0.059 0.000 0.854 42 K CB 1.400 33.865 32.500 -0.058 0.000 1.424 42 K HN 0.131 nan 8.250 nan 0.000 0.427 43 K N 2.499 122.882 120.400 -0.028 0.000 2.322 43 K HA 0.278 4.597 4.320 -0.001 0.000 0.283 43 K C -0.895 175.681 176.600 -0.039 0.000 1.042 43 K CA 0.019 56.295 56.287 -0.018 0.000 0.958 43 K CB 0.633 33.139 32.500 0.008 0.000 0.984 43 K HN 0.605 nan 8.250 nan 0.000 0.473 44 M N 3.305 122.871 119.600 -0.057 0.000 2.530 44 M HA 0.292 4.771 4.480 -0.001 0.000 0.307 44 M C -1.035 175.216 176.300 -0.081 0.000 1.161 44 M CA -1.223 54.032 55.300 -0.074 0.000 0.903 44 M CB 2.287 34.825 32.600 -0.104 0.000 1.711 44 M HN 0.185 nan 8.290 nan 0.000 0.451 45 V N 3.424 123.293 119.914 -0.075 0.000 2.461 45 V HA 0.131 4.250 4.120 -0.001 0.000 0.275 45 V C 0.543 176.569 176.094 -0.114 0.000 1.047 45 V CA -0.103 62.148 62.300 -0.082 0.000 0.955 45 V CB 0.809 32.599 31.823 -0.055 0.000 0.988 45 V HN 0.834 nan 8.190 nan 0.000 0.471 46 I N 0.989 121.457 120.570 -0.170 0.000 4.082 46 I HA 0.458 4.628 4.170 -0.001 0.000 0.337 46 I C 0.223 176.227 176.117 -0.190 0.000 1.352 46 I CA -0.036 61.138 61.300 -0.210 0.000 1.097 46 I CB 0.117 37.928 38.000 -0.315 0.000 1.048 46 I HN 0.652 nan 8.210 nan 0.000 0.393 47 D N -0.571 119.750 120.400 -0.132 0.000 2.812 47 D HA 0.183 4.822 4.640 -0.001 0.000 0.318 47 D C -0.300 175.987 176.300 -0.022 0.000 1.234 47 D CA -0.204 53.766 54.000 -0.050 0.000 0.989 47 D CB 0.137 40.955 40.800 0.031 0.000 1.442 47 D HN 0.032 nan 8.370 nan 0.000 0.537 48 D N -1.136 119.268 120.400 0.006 0.000 2.463 48 D HA 0.101 4.741 4.640 -0.001 0.000 0.224 48 D C 0.141 176.452 176.300 0.019 0.000 1.174 48 D CA -0.203 53.801 54.000 0.006 0.000 0.829 48 D CB 0.104 40.906 40.800 0.005 0.000 0.993 48 D HN 0.312 nan 8.370 nan 0.000 0.497 49 K N -0.345 120.075 120.400 0.034 0.000 2.414 49 K HA 0.317 4.636 4.320 -0.001 0.000 0.204 49 K C 1.030 177.657 176.600 0.044 0.000 1.026 49 K CA 0.352 56.669 56.287 0.050 0.000 1.108 49 K CB 0.776 33.328 32.500 0.087 0.000 0.855 49 K HN 0.182 nan 8.250 nan 0.000 0.517 50 G N 0.913 109.723 108.800 0.018 0.000 2.157 50 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.248 50 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.248 50 G C 0.177 175.077 174.900 0.000 0.000 0.979 50 G CA 0.262 45.366 45.100 0.007 0.000 0.650 50 G HN 0.285 nan 8.290 nan 0.000 0.529 51 T N 2.058 116.605 114.554 -0.011 0.000 2.888 51 T HA 0.480 4.830 4.350 -0.001 0.000 0.301 51 T C 0.870 175.501 174.700 -0.115 0.000 1.001 51 T CA 0.952 63.016 62.100 -0.060 0.000 1.147 51 T CB 1.180 69.933 68.868 -0.191 0.000 0.931 51 T HN 0.973 nan 8.240 nan 0.000 0.541 52 T N 1.021 115.529 114.554 -0.077 0.000 2.918 52 T HA 0.696 5.045 4.350 -0.001 0.000 0.286 52 T C -0.748 173.918 174.700 -0.057 0.000 1.026 52 T CA -1.096 60.965 62.100 -0.066 0.000 1.031 52 T CB 1.382 70.242 68.868 -0.014 0.000 1.046 52 T HN 0.354 nan 8.240 nan 0.000 0.479 53 L N 1.662 122.852 121.223 -0.056 0.000 2.356 53 L HA 0.444 4.783 4.340 -0.001 0.000 0.277 53 L C -0.307 176.570 176.870 0.011 0.000 0.996 53 L CA -0.469 54.356 54.840 -0.025 0.000 0.822 53 L CB 1.976 43.977 42.059 -0.097 0.000 1.256 53 L HN 0.633 nan 8.230 nan 0.000 0.413 54 Q N 4.536 124.383 119.800 0.078 0.000 2.513 54 Q HA 0.396 4.736 4.340 -0.001 0.000 0.227 54 Q C -0.226 175.760 176.000 -0.024 0.000 1.257 54 Q CA 0.029 55.868 55.803 0.061 0.000 0.915 54 Q CB 0.739 29.557 28.738 0.133 0.000 1.507 54 Q HN 0.759 nan 8.270 nan 0.000 0.543 55 A N 3.172 125.941 122.820 -0.084 0.000 2.264 55 A HA 0.785 5.104 4.320 -0.001 0.000 0.304 55 A C -0.079 177.375 177.584 -0.216 0.000 1.100 55 A CA -0.417 51.526 52.037 -0.158 0.000 0.839 55 A CB 0.851 19.752 19.000 -0.165 0.000 1.121 55 A HN 0.674 nan 8.150 nan 0.000 0.496 56 M N 1.490 120.922 119.600 -0.280 0.000 2.267 56 M HA 0.435 4.914 4.480 -0.001 0.000 0.289 56 M C -0.542 175.557 176.300 -0.335 0.000 1.043 56 M CA -0.303 54.791 55.300 -0.343 0.000 0.928 56 M CB 2.521 34.848 32.600 -0.456 0.000 1.613 56 M HN 0.895 nan 8.290 nan 0.000 0.450 57 T N -0.922 113.427 114.554 -0.342 0.000 2.896 57 T HA 0.733 5.083 4.350 -0.001 0.000 0.297 57 T C -1.030 173.487 174.700 -0.305 0.000 1.108 57 T CA -0.698 61.246 62.100 -0.261 0.000 1.004 57 T CB 1.378 70.159 68.868 -0.144 0.000 1.159 57 T HN 0.297 nan 8.240 nan 0.000 0.499 58 F N 2.044 121.966 119.950 -0.047 0.000 2.405 58 F HA 0.478 5.004 4.527 -0.001 0.000 0.355 58 F C 1.190 176.993 175.800 0.005 0.000 1.121 58 F CA -0.345 57.654 58.000 -0.002 0.000 1.112 58 F CB 0.700 39.764 39.000 0.108 0.000 1.126 58 F HN 0.753 nan 8.300 nan 0.000 0.481 59 N N 2.037 120.828 118.700 0.153 0.000 2.800 59 N HA -0.201 4.538 4.740 -0.001 0.000 0.250 59 N C 1.000 176.542 175.510 0.054 0.000 1.078 59 N CA 1.361 54.472 53.050 0.102 0.000 0.804 59 N CB -1.199 37.365 38.487 0.128 0.000 1.135 59 N HN 1.086 nan 8.380 nan 0.000 0.565 60 G N -2.441 106.367 108.800 0.014 0.000 2.176 60 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.253 60 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.253 60 G C 0.040 174.925 174.900 -0.025 0.000 0.979 60 G CA 1.097 46.187 45.100 -0.016 0.000 0.641 60 G HN 1.464 nan 8.290 nan 0.000 0.530 61 S N -0.817 114.882 115.700 -0.003 0.000 2.638 61 S HA 0.866 5.335 4.470 -0.001 0.000 0.302 61 S C -0.459 174.104 174.600 -0.062 0.000 1.096 61 S CA -0.843 57.344 58.200 -0.022 0.000 0.953 61 S CB 2.216 65.432 63.200 0.026 0.000 1.107 61 S HN 0.387 nan 8.310 nan 0.000 0.503 62 M N 2.617 122.134 119.600 -0.138 0.000 2.190 62 M HA 0.462 4.941 4.480 -0.001 0.000 0.312 62 M C -2.564 173.700 176.300 -0.061 0.000 0.990 62 M CA -1.961 53.161 55.300 -0.296 0.000 0.927 62 M CB 2.413 34.565 32.600 -0.747 0.000 1.571 62 M HN 0.547 nan 8.290 nan 0.000 0.427 63 P HA 0.287 nan 4.420 nan 0.000 0.293 63 P C 0.019 177.402 177.300 0.138 0.000 1.304 63 P CA -0.223 63.035 63.100 0.263 0.000 0.767 63 P CB 0.464 32.324 31.700 0.266 0.000 1.247 64 G N -0.130 108.775 108.800 0.174 0.000 2.651 64 G HA2 0.336 4.295 3.960 -0.001 0.000 0.260 64 G HA3 0.336 4.295 3.960 -0.001 0.000 0.260 64 G C -2.284 172.721 174.900 0.176 0.000 1.216 64 G CA -1.060 44.180 45.100 0.234 0.000 0.913 64 G HN 0.412 nan 8.290 nan 0.000 0.535 65 P HA 0.141 nan 4.420 nan 0.000 0.272 65 P C -0.112 177.285 177.300 0.163 0.000 1.223 65 P CA -0.008 63.183 63.100 0.152 0.000 0.784 65 P CB 0.651 32.438 31.700 0.145 0.000 0.923 66 T N 2.772 117.396 114.554 0.117 0.000 2.817 66 T HA 0.346 4.695 4.350 -0.001 0.000 0.293 66 T C 0.211 174.953 174.700 0.070 0.000 0.964 66 T CA -0.276 61.876 62.100 0.085 0.000 1.085 66 T CB -0.058 68.817 68.868 0.012 0.000 0.921 66 T HN 0.155 nan 8.240 nan 0.000 0.502 67 L N 3.533 124.750 121.223 -0.010 0.000 2.295 67 L HA 0.639 4.978 4.340 -0.001 0.000 0.285 67 L C -0.450 176.414 176.870 -0.010 0.000 1.035 67 L CA -1.085 53.641 54.840 -0.190 0.000 0.806 67 L CB 1.179 42.737 42.059 -0.835 0.000 1.214 67 L HN 0.284 nan 8.230 nan 0.000 0.426 68 V N 4.111 124.184 119.914 0.265 0.000 2.448 68 V HA 0.607 4.726 4.120 -0.001 0.000 0.295 68 V C 0.200 176.419 176.094 0.208 0.000 1.025 68 V CA -0.542 61.762 62.300 0.006 0.000 0.859 68 V CB 1.926 33.448 31.823 -0.502 0.000 0.988 68 V HN 0.658 nan 8.190 nan 0.000 0.431 69 V N 1.961 121.904 119.914 0.047 0.000 3.105 69 V HA 0.750 4.870 4.120 -0.001 0.000 0.311 69 V C -1.063 174.948 176.094 -0.138 0.000 1.287 69 V CA -0.867 61.479 62.300 0.077 0.000 1.066 69 V CB 2.294 34.174 31.823 0.096 0.000 1.105 69 V HN 0.812 nan 8.190 nan 0.000 0.462 70 H N -0.480 118.622 119.070 0.053 0.000 2.670 70 H HA 0.561 5.116 4.556 -0.001 0.000 0.361 70 H C -0.386 174.951 175.328 0.015 0.000 1.169 70 H CA -0.289 55.785 56.048 0.043 0.000 1.198 70 H CB 1.522 31.305 29.762 0.035 0.000 1.700 70 H HN 0.923 nan 8.280 nan 0.000 0.542 71 E N 0.865 121.142 120.200 0.129 0.000 2.480 71 E HA 0.137 4.486 4.350 -0.001 0.000 0.258 71 E C 0.504 177.122 176.600 0.030 0.000 0.984 71 E CA 1.050 57.488 56.400 0.063 0.000 0.930 71 E CB -0.038 29.708 29.700 0.076 0.000 0.936 71 E HN 0.941 nan 8.360 nan 0.000 0.466 72 G N 4.158 112.929 108.800 -0.048 0.000 2.232 72 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.226 72 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.226 72 G C 0.032 174.848 174.900 -0.139 0.000 0.996 72 G CA 0.066 45.113 45.100 -0.088 0.000 0.626 72 G HN 0.624 nan 8.290 nan 0.000 0.509 73 D N -0.232 120.111 120.400 -0.095 0.000 2.384 73 D HA 0.534 5.173 4.640 -0.001 0.000 0.244 73 D C -0.071 176.062 176.300 -0.278 0.000 1.251 73 D CA 0.352 54.309 54.000 -0.071 0.000 0.961 73 D CB 0.290 41.086 40.800 -0.006 0.000 1.116 73 D HN 0.201 nan 8.370 nan 0.000 0.484 74 Y N -0.607 119.575 120.300 -0.196 0.000 2.352 74 Y HA 0.342 4.892 4.550 -0.001 0.000 0.339 74 Y C 0.148 175.804 175.900 -0.406 0.000 0.992 74 Y CA -0.911 57.007 58.100 -0.304 0.000 1.100 74 Y CB 1.451 39.755 38.460 -0.261 0.000 1.192 74 Y HN -0.081 nan 8.280 nan 0.000 0.458 75 V N 3.798 123.347 119.914 -0.607 0.000 2.498 75 V HA 0.263 4.382 4.120 -0.001 0.000 0.279 75 V C -0.342 175.463 176.094 -0.482 0.000 1.048 75 V CA -0.590 61.331 62.300 -0.633 0.000 0.967 75 V CB 1.310 32.362 31.823 -1.285 0.000 0.988 75 V HN 0.756 nan 8.190 nan 0.000 0.473 76 Q N 4.345 124.027 119.800 -0.195 0.000 2.394 76 Q HA 0.546 4.886 4.340 -0.001 0.000 0.261 76 Q C -1.471 174.529 176.000 -0.000 0.000 1.023 76 Q CA -0.615 55.119 55.803 -0.115 0.000 0.720 76 Q CB 1.566 30.245 28.738 -0.099 0.000 1.241 76 Q HN 0.709 nan 8.270 nan 0.000 0.483 77 L N 2.968 124.203 121.223 0.020 0.000 2.307 77 L HA 0.593 4.932 4.340 -0.001 0.000 0.284 77 L C -0.870 176.059 176.870 0.099 0.000 1.023 77 L CA 0.209 55.109 54.840 0.101 0.000 0.810 77 L CB 2.138 44.280 42.059 0.139 0.000 1.231 77 L HN 0.494 nan 8.230 nan 0.000 0.423 78 T N 6.261 120.874 114.554 0.097 0.000 2.743 78 T HA 0.462 4.812 4.350 -0.001 0.000 0.292 78 T C -0.739 174.022 174.700 0.102 0.000 0.972 78 T CA -0.086 62.066 62.100 0.086 0.000 0.967 78 T CB 0.591 69.498 68.868 0.066 0.000 0.926 78 T HN 0.476 nan 8.240 nan 0.000 0.459 79 L N 6.343 127.633 121.223 0.111 0.000 2.280 79 L HA 0.624 4.964 4.340 -0.001 0.000 0.287 79 L C -0.844 176.092 176.870 0.111 0.000 1.023 79 L CA -0.431 54.489 54.840 0.133 0.000 0.819 79 L CB 0.967 43.127 42.059 0.168 0.000 1.212 79 L HN 0.377 nan 8.230 nan 0.000 0.420 80 V N 4.599 124.573 119.914 0.101 0.000 2.435 80 V HA 0.484 4.604 4.120 -0.001 0.000 0.290 80 V C -0.248 175.887 176.094 0.068 0.000 1.030 80 V CA -0.658 61.687 62.300 0.076 0.000 0.881 80 V CB 1.496 33.356 31.823 0.061 0.000 0.983 80 V HN 0.787 nan 8.190 nan 0.000 0.445 81 N N 5.977 124.719 118.700 0.071 0.000 2.696 81 N HA 0.432 5.171 4.740 -0.001 0.000 0.246 81 N C -2.837 172.710 175.510 0.061 0.000 1.057 81 N CA -2.052 51.045 53.050 0.078 0.000 0.867 81 N CB 1.630 40.199 38.487 0.137 0.000 1.141 81 N HN 0.273 nan 8.380 nan 0.000 0.517 82 P HA 0.009 nan 4.420 nan 0.000 0.270 82 P C 0.190 177.511 177.300 0.035 0.000 1.221 82 P CA 0.074 63.193 63.100 0.032 0.000 0.788 82 P CB 0.654 32.366 31.700 0.020 0.000 0.904 83 A N 1.268 124.104 122.820 0.028 0.000 2.168 83 A HA -0.083 4.236 4.320 -0.001 0.000 0.215 83 A C 1.638 179.236 177.584 0.023 0.000 1.152 83 A CA 1.717 53.769 52.037 0.025 0.000 0.716 83 A CB -1.487 17.525 19.000 0.020 0.000 0.794 83 A HN 0.629 nan 8.150 nan 0.000 0.465 84 T N -1.880 112.687 114.554 0.020 0.000 3.118 84 T HA 0.034 4.384 4.350 -0.001 0.000 0.260 84 T C 0.611 175.323 174.700 0.019 0.000 1.139 84 T CA -0.042 62.069 62.100 0.017 0.000 1.085 84 T CB -0.352 68.522 68.868 0.011 0.000 0.934 84 T HN 0.277 nan 8.240 nan 0.000 0.518 85 N N 1.103 119.821 118.700 0.030 0.000 2.483 85 N HA 0.576 5.316 4.740 -0.001 0.000 0.269 85 N C 0.926 176.463 175.510 0.045 0.000 1.209 85 N CA 0.111 53.189 53.050 0.047 0.000 0.969 85 N CB 1.360 39.904 38.487 0.095 0.000 1.173 85 N HN 0.280 nan 8.380 nan 0.000 0.475 86 A N 0.531 123.377 122.820 0.043 0.000 2.140 86 A HA 0.227 4.546 4.320 -0.001 0.000 0.209 86 A C 0.456 178.043 177.584 0.004 0.000 1.181 86 A CA 0.563 52.616 52.037 0.027 0.000 0.824 86 A CB 0.207 19.227 19.000 0.033 0.000 0.879 86 A HN 0.469 nan 8.150 nan 0.000 0.480 87 M N 0.429 120.015 119.600 -0.024 0.000 2.644 87 M HA 0.416 4.896 4.480 -0.001 0.000 0.316 87 M C -2.856 173.249 176.300 -0.325 0.000 1.200 87 M CA -2.719 52.492 55.300 -0.148 0.000 0.944 87 M CB 1.062 33.527 32.600 -0.225 0.000 1.691 87 M HN -0.093 nan 8.290 nan 0.000 0.471 88 P HA 0.344 nan 4.420 nan 0.000 0.281 88 P C -1.090 175.891 177.300 -0.532 0.000 1.249 88 P CA 0.115 63.049 63.100 -0.276 0.000 0.810 88 P CB 1.102 32.714 31.700 -0.146 0.000 1.008 89 H N 0.687 119.759 119.070 0.003 0.000 2.943 89 H HA 0.481 5.037 4.556 -0.001 0.000 0.323 89 H C 0.031 175.364 175.328 0.009 0.000 1.296 89 H CA -0.279 55.764 56.048 -0.009 0.000 1.155 89 H CB 2.057 31.811 29.762 -0.013 0.000 1.882 89 H HN 0.560 nan 8.280 nan 0.000 0.553 90 N N -0.985 117.824 118.700 0.183 0.000 3.441 90 N HA 0.393 5.133 4.740 -0.001 0.000 0.313 90 N C -1.845 173.794 175.510 0.216 0.000 1.526 90 N CA -0.694 52.449 53.050 0.154 0.000 0.871 90 N CB 1.794 40.331 38.487 0.084 0.000 1.779 90 N HN 0.377 nan 8.380 nan 0.000 0.529 91 V N -0.430 119.572 119.914 0.148 0.000 2.777 91 V HA 0.526 4.646 4.120 -0.001 0.000 0.306 91 V C -1.886 174.184 176.094 -0.040 0.000 1.112 91 V CA -0.539 61.806 62.300 0.076 0.000 0.917 91 V CB 1.766 33.571 31.823 -0.029 0.000 1.018 91 V HN 0.921 nan 8.190 nan 0.000 0.426 92 D N 5.696 125.974 120.400 -0.204 0.000 2.440 92 D HA 0.362 5.002 4.640 -0.001 0.000 0.239 92 D C -1.072 175.038 176.300 -0.317 0.000 1.084 92 D CA -0.162 53.699 54.000 -0.232 0.000 0.843 92 D CB 0.888 41.483 40.800 -0.341 0.000 1.097 92 D HN 0.287 nan 8.370 nan 0.000 0.531 93 F N 2.733 122.559 119.950 -0.206 0.000 2.411 93 F HA 0.238 4.764 4.527 -0.001 0.000 0.355 93 F C 1.884 177.603 175.800 -0.135 0.000 1.117 93 F CA -0.368 57.499 58.000 -0.222 0.000 1.139 93 F CB 1.088 39.782 39.000 -0.510 0.000 1.120 93 F HN 0.517 nan 8.300 nan 0.000 0.493 94 H N 1.976 121.053 119.070 0.012 0.000 2.545 94 H HA -0.040 4.515 4.556 -0.001 0.000 0.282 94 H C 1.955 177.219 175.328 -0.107 0.000 1.020 94 H CA 0.412 56.481 56.048 0.036 0.000 1.243 94 H CB 0.382 30.262 29.762 0.196 0.000 1.377 94 H HN 0.891 nan 8.280 nan 0.000 0.581 95 G N 0.083 108.753 108.800 -0.216 0.000 2.985 95 G HA2 0.273 4.233 3.960 -0.001 0.000 0.209 95 G HA3 0.273 4.233 3.960 -0.001 0.000 0.209 95 G C 0.327 174.865 174.900 -0.603 0.000 1.165 95 G CA 0.302 44.861 45.100 -0.902 0.000 0.776 95 G HN 0.309 nan 8.290 nan 0.000 0.541 96 A N -0.370 122.064 122.820 -0.643 0.000 2.320 96 A HA 0.751 5.070 4.320 -0.001 0.000 0.334 96 A C -0.212 177.171 177.584 -0.334 0.000 1.147 96 A CA -0.379 51.213 52.037 -0.742 0.000 0.820 96 A CB 1.209 19.374 19.000 -1.392 0.000 1.218 96 A HN 0.036 nan 8.150 nan 0.000 0.482 97 T N 1.168 115.599 114.554 -0.204 0.000 2.758 97 T HA 0.649 4.998 4.350 -0.001 0.000 0.285 97 T C 0.334 174.994 174.700 -0.067 0.000 0.981 97 T CA 0.727 62.765 62.100 -0.103 0.000 0.965 97 T CB 0.690 69.524 68.868 -0.056 0.000 0.927 97 T HN 2.202 nan 8.240 nan 0.000 0.448 98 G N 2.214 110.981 108.800 -0.055 0.000 2.663 98 G HA2 0.349 4.308 3.960 -0.001 0.000 0.686 98 G HA3 0.349 4.308 3.960 -0.001 0.000 0.686 98 G C 0.247 175.132 174.900 -0.025 0.000 1.288 98 G CA -0.360 44.724 45.100 -0.028 0.000 0.836 98 G HN 1.841 nan 8.290 nan 0.000 0.584 99 A N -0.891 121.924 122.820 -0.007 0.000 2.704 99 A HA 0.104 4.423 4.320 -0.001 0.000 0.299 99 A C 1.379 178.962 177.584 -0.001 0.000 1.507 99 A CA 1.600 53.639 52.037 0.002 0.000 0.776 99 A CB -1.935 17.072 19.000 0.013 0.000 1.027 99 A HN 2.571 nan 8.150 nan 0.000 0.475 100 L N -3.817 117.402 121.223 -0.006 0.000 3.660 100 L HA -0.262 4.077 4.340 -0.001 0.000 0.440 100 L C 1.576 178.436 176.870 -0.016 0.000 1.262 100 L CA 0.776 55.614 54.840 -0.004 0.000 0.837 100 L CB -2.076 39.989 42.059 0.011 0.000 1.689 100 L HN 2.340 nan 8.230 nan 0.000 0.890 101 G N -1.410 107.366 108.800 -0.041 0.000 2.155 101 G HA2 0.003 3.962 3.960 -0.001 0.000 0.257 101 G HA3 0.003 3.962 3.960 -0.001 0.000 0.257 101 G C 1.149 176.015 174.900 -0.057 0.000 0.983 101 G CA 0.765 45.821 45.100 -0.073 0.000 0.676 101 G HN 1.920 nan 8.290 nan 0.000 0.528 102 G N -1.641 107.149 108.800 -0.016 0.000 2.195 102 G HA2 0.150 4.110 3.960 -0.001 0.000 0.224 102 G HA3 0.150 4.110 3.960 -0.001 0.000 0.224 102 G C 1.570 176.506 174.900 0.060 0.000 0.990 102 G CA 1.178 46.305 45.100 0.044 0.000 0.639 102 G HN 1.967 nan 8.290 nan 0.000 0.514 103 A N 0.495 123.334 122.820 0.032 0.000 1.933 103 A HA 0.099 4.419 4.320 -0.001 0.000 0.218 103 A C 2.092 179.699 177.584 0.038 0.000 1.175 103 A CA 2.198 54.256 52.037 0.035 0.000 0.628 103 A CB -0.407 18.604 19.000 0.018 0.000 0.814 103 A HN 0.435 nan 8.150 nan 0.000 0.444 104 K N -0.633 119.785 120.400 0.030 0.000 2.360 104 K HA 0.020 4.339 4.320 -0.001 0.000 0.201 104 K C 1.013 177.633 176.600 0.035 0.000 1.046 104 K CA 0.892 57.196 56.287 0.027 0.000 0.945 104 K CB -0.199 32.314 32.500 0.021 0.000 0.750 104 K HN 0.526 nan 8.250 nan 0.000 0.464 105 L N -0.100 121.151 121.223 0.047 0.000 2.693 105 L HA 0.065 4.405 4.340 -0.001 0.000 0.235 105 L C 1.062 177.971 176.870 0.066 0.000 1.127 105 L CA 0.268 55.140 54.840 0.053 0.000 0.914 105 L CB 0.458 42.552 42.059 0.059 0.000 1.193 105 L HN 0.071 nan 8.230 nan 0.000 0.502 106 T N -4.989 109.609 114.554 0.073 0.000 3.288 106 T HA 0.212 4.561 4.350 -0.001 0.000 0.293 106 T C 0.465 175.214 174.700 0.081 0.000 1.008 106 T CA -0.501 61.652 62.100 0.090 0.000 0.929 106 T CB -0.276 68.666 68.868 0.124 0.000 1.152 106 T HN -0.028 nan 8.240 nan 0.000 0.517 107 N N 3.133 121.867 118.700 0.056 0.000 2.416 107 N HA 0.264 5.003 4.740 -0.001 0.000 0.271 107 N C -0.202 175.335 175.510 0.044 0.000 1.245 107 N CA 0.163 53.238 53.050 0.041 0.000 0.940 107 N CB 1.494 39.992 38.487 0.019 0.000 1.175 107 N HN 0.509 nan 8.380 nan 0.000 0.483 108 V N 0.656 120.605 119.914 0.058 0.000 2.444 108 V HA 0.476 4.596 4.120 -0.001 0.000 0.294 108 V C 0.115 176.236 176.094 0.045 0.000 1.022 108 V CA -1.238 61.097 62.300 0.059 0.000 0.850 108 V CB 1.670 33.545 31.823 0.086 0.000 0.992 108 V HN 0.334 nan 8.190 nan 0.000 0.426 109 N N 4.035 122.751 118.700 0.027 0.000 2.445 109 N HA 0.453 5.193 4.740 -0.001 0.000 0.264 109 N C -2.752 172.778 175.510 0.034 0.000 1.227 109 N CA -1.651 51.407 53.050 0.013 0.000 0.963 109 N CB 0.880 39.370 38.487 0.004 0.000 1.188 109 N HN 0.447 nan 8.380 nan 0.000 0.491 110 P HA 0.035 nan 4.420 nan 0.000 0.261 110 P C 0.621 177.941 177.300 0.034 0.000 1.183 110 P CA 0.916 64.042 63.100 0.043 0.000 0.761 110 P CB 0.141 31.860 31.700 0.032 0.000 0.785 111 G N 1.754 110.576 108.800 0.037 0.000 2.159 111 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.227 111 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.227 111 G C -0.167 174.752 174.900 0.032 0.000 0.986 111 G CA -0.353 44.765 45.100 0.030 0.000 0.651 111 G HN 0.541 nan 8.290 nan 0.000 0.523 112 E N -0.346 119.878 120.200 0.040 0.000 2.369 112 E HA 0.645 4.994 4.350 -0.001 0.000 0.270 112 E C -0.049 176.582 176.600 0.051 0.000 0.909 112 E CA -0.851 55.573 56.400 0.041 0.000 0.775 112 E CB 1.525 31.248 29.700 0.038 0.000 1.270 112 E HN 0.527 nan 8.360 nan 0.000 0.445 113 Q N -0.140 119.689 119.800 0.049 0.000 2.544 113 Q HA 0.881 5.221 4.340 -0.001 0.000 0.291 113 Q C -1.627 174.407 176.000 0.058 0.000 1.068 113 Q CA -1.210 54.628 55.803 0.059 0.000 0.785 113 Q CB 2.295 31.066 28.738 0.054 0.000 1.481 113 Q HN 0.490 nan 8.270 nan 0.000 0.430 114 A N 0.426 123.287 122.820 0.068 0.000 2.606 114 A HA 0.764 5.084 4.320 -0.001 0.000 0.293 114 A C -1.293 176.335 177.584 0.073 0.000 1.082 114 A CA -0.614 51.462 52.037 0.066 0.000 0.685 114 A CB 2.270 21.314 19.000 0.072 0.000 1.284 114 A HN 0.608 nan 8.150 nan 0.000 0.408 115 T N 1.410 116.003 114.554 0.065 0.000 2.840 115 T HA 0.558 4.907 4.350 -0.001 0.000 0.287 115 T C -1.088 173.653 174.700 0.069 0.000 0.991 115 T CA -0.213 61.927 62.100 0.066 0.000 0.964 115 T CB 1.025 69.921 68.868 0.048 0.000 0.954 115 T HN 0.822 nan 8.240 nan 0.000 0.438 116 L N 3.135 124.409 121.223 0.086 0.000 2.346 116 L HA 0.771 5.110 4.340 -0.001 0.000 0.274 116 L C -0.341 176.571 176.870 0.070 0.000 1.007 116 L CA -0.637 54.264 54.840 0.101 0.000 0.818 116 L CB 1.473 43.630 42.059 0.164 0.000 1.284 116 L HN 0.601 nan 8.230 nan 0.000 0.424 117 R N 4.288 124.831 120.500 0.072 0.000 2.621 117 R HA 0.701 5.041 4.340 -0.001 0.000 0.292 117 R C -1.912 174.460 176.300 0.121 0.000 0.969 117 R CA -0.547 55.559 56.100 0.011 0.000 0.887 117 R CB 1.351 31.649 30.300 -0.004 0.000 1.180 117 R HN 0.669 nan 8.270 nan 0.000 0.450 118 F N 0.428 120.361 119.950 -0.028 0.000 2.613 118 F HA 0.484 5.011 4.527 -0.001 0.000 0.310 118 F C -1.234 174.513 175.800 -0.088 0.000 1.085 118 F CA -1.280 56.692 58.000 -0.046 0.000 0.945 118 F CB 1.272 40.185 39.000 -0.145 0.000 1.298 118 F HN 0.328 nan 8.300 nan 0.000 0.455 119 K N 2.005 122.413 120.400 0.012 0.000 2.297 119 K HA 0.667 4.986 4.320 -0.001 0.000 0.286 119 K C -0.451 176.031 176.600 -0.197 0.000 1.053 119 K CA -0.369 55.629 56.287 -0.482 0.000 0.940 119 K CB 1.062 33.259 32.500 -0.505 0.000 1.019 119 K HN 0.928 nan 8.250 nan 0.000 0.475 120 A N 4.754 127.377 122.820 -0.329 0.000 2.910 120 A HA 0.095 4.415 4.320 -0.001 0.000 0.316 120 A C 0.053 177.548 177.584 -0.148 0.000 1.493 120 A CA -0.571 51.376 52.037 -0.150 0.000 1.150 120 A CB -0.215 18.684 19.000 -0.169 0.000 1.159 120 A HN 0.896 nan 8.150 nan 0.000 0.526 121 D N 0.596 120.921 120.400 -0.125 0.000 2.339 121 D HA 0.037 4.677 4.640 -0.001 0.000 0.217 121 D C 0.397 176.683 176.300 -0.024 0.000 1.050 121 D CA 0.307 54.254 54.000 -0.088 0.000 0.856 121 D CB 0.150 40.900 40.800 -0.082 0.000 0.922 121 D HN 0.449 nan 8.370 nan 0.000 0.518 122 R N 0.144 120.640 120.500 -0.007 0.000 2.628 122 R HA 0.445 4.784 4.340 -0.001 0.000 0.288 122 R C -0.401 176.030 176.300 0.218 0.000 0.980 122 R CA -0.626 55.535 56.100 0.103 0.000 0.891 122 R CB 2.020 32.416 30.300 0.159 0.000 1.188 122 R HN 0.067 nan 8.270 nan 0.000 0.450 123 S N 0.908 116.724 115.700 0.193 0.000 2.601 123 S HA 0.842 5.312 4.470 -0.001 0.000 0.271 123 S C 0.432 175.074 174.600 0.070 0.000 1.305 123 S CA 0.168 58.494 58.200 0.211 0.000 1.022 123 S CB 1.568 64.889 63.200 0.202 0.000 0.940 123 S HN 0.916 nan 8.310 nan 0.000 0.525 124 G N 0.749 109.443 108.800 -0.176 0.000 2.359 124 G HA2 0.341 4.301 3.960 -0.001 0.000 0.314 124 G HA3 0.341 4.301 3.960 -0.001 0.000 0.314 124 G C -0.660 173.721 174.900 -0.864 0.000 1.364 124 G CA -0.431 43.996 45.100 -1.121 0.000 0.978 124 G HN 1.463 nan 8.290 nan 0.000 0.615 125 T N -1.186 112.768 114.554 -0.999 0.000 2.767 125 T HA 0.728 5.077 4.350 -0.001 0.000 0.288 125 T C -0.694 173.676 174.700 -0.549 0.000 0.963 125 T CA -0.393 61.420 62.100 -0.479 0.000 1.019 125 T CB 0.901 69.577 68.868 -0.319 0.000 0.923 125 T HN 0.618 nan 8.240 nan 0.000 0.468 126 F N 1.368 121.281 119.950 -0.062 0.000 2.551 126 F HA 0.549 5.076 4.527 -0.001 0.000 0.316 126 F C 0.112 175.892 175.800 -0.034 0.000 1.089 126 F CA -1.401 56.600 58.000 0.002 0.000 0.915 126 F CB 1.788 40.836 39.000 0.079 0.000 1.186 126 F HN 0.345 nan 8.300 nan 0.000 0.456 127 V N 2.933 122.877 119.914 0.051 0.000 2.775 127 V HA 0.128 4.247 4.120 -0.001 0.000 0.299 127 V C -0.678 175.240 176.094 -0.294 0.000 1.062 127 V CA -0.305 61.859 62.300 -0.227 0.000 1.063 127 V CB 0.683 32.282 31.823 -0.373 0.000 0.994 127 V HN 0.649 nan 8.190 nan 0.000 0.483 128 Y N 2.865 122.952 120.300 -0.356 0.000 2.485 128 Y HA 0.878 5.428 4.550 -0.001 0.000 0.345 128 Y C -0.471 175.203 175.900 -0.377 0.000 0.998 128 Y CA -1.327 56.414 58.100 -0.599 0.000 1.059 128 Y CB 1.388 39.194 38.460 -1.090 0.000 1.234 128 Y HN 0.861 nan 8.280 nan 0.000 0.461 129 H N -0.007 118.983 119.070 -0.133 0.000 3.003 129 H HA 0.500 5.056 4.556 -0.001 0.000 0.327 129 H C -1.479 173.993 175.328 0.240 0.000 1.353 129 H CA -1.509 54.587 56.048 0.081 0.000 1.142 129 H CB 0.700 30.461 29.762 -0.002 0.000 1.864 129 H HN 1.118 nan 8.280 nan 0.000 0.529 130 C N 1.438 121.050 119.300 0.520 0.000 2.595 130 C HA 0.788 5.248 4.460 -0.001 0.000 0.384 130 C C 0.701 175.885 174.990 0.324 0.000 1.289 130 C CA 0.694 59.928 59.018 0.360 0.000 2.372 130 C CB -0.639 27.254 27.740 0.255 0.000 2.593 130 C HN 1.027 nan 8.230 nan 0.000 0.639 131 A N 5.447 128.362 122.820 0.158 0.000 3.399 131 A HA 0.466 4.785 4.320 -0.001 0.000 0.262 131 A C -2.910 174.679 177.584 0.008 0.000 1.145 131 A CA -0.575 51.542 52.037 0.133 0.000 0.916 131 A CB 0.131 19.234 19.000 0.172 0.000 1.360 131 A HN 0.719 nan 8.150 nan 0.000 0.628 132 P HA 0.178 nan 4.420 nan 0.000 0.276 132 P C -0.034 177.210 177.300 -0.093 0.000 1.235 132 P CA 0.067 63.064 63.100 -0.171 0.000 0.772 132 P CB 0.644 32.103 31.700 -0.402 0.000 0.871 133 E N 2.294 122.466 120.200 -0.046 0.000 2.652 133 E HA 0.067 4.416 4.350 -0.001 0.000 0.255 133 E C 1.136 177.732 176.600 -0.008 0.000 0.952 133 E CA 1.133 57.526 56.400 -0.013 0.000 0.947 133 E CB -0.491 29.205 29.700 -0.007 0.000 0.912 133 E HN 0.813 nan 8.360 nan 0.000 0.489 134 G N 3.986 112.799 108.800 0.022 0.000 2.199 134 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.254 134 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.254 134 G C 0.503 175.461 174.900 0.097 0.000 0.982 134 G CA 0.601 45.728 45.100 0.044 0.000 0.632 134 G HN 0.645 nan 8.290 nan 0.000 0.529 135 M N -1.228 118.437 119.600 0.109 0.000 4.045 135 M HA 0.578 5.057 4.480 -0.001 0.000 0.498 135 M C 0.846 177.296 176.300 0.251 0.000 1.896 135 M CA -0.541 54.921 55.300 0.270 0.000 0.626 135 M CB 0.369 33.227 32.600 0.431 0.000 1.458 135 M HN -0.094 nan 8.290 nan 0.000 0.556 136 V N 1.665 121.674 119.914 0.157 0.000 2.237 136 V HA -0.086 4.034 4.120 -0.001 0.000 0.245 136 V C -0.276 175.934 176.094 0.192 0.000 1.046 136 V CA 2.248 64.635 62.300 0.146 0.000 1.007 136 V CB -1.604 30.294 31.823 0.124 0.000 0.638 136 V HN 0.441 nan 8.190 nan 0.000 0.445 137 P HA -0.197 nan 4.420 nan 0.000 0.217 137 P C 1.438 178.893 177.300 0.259 0.000 1.150 137 P CA 1.701 64.891 63.100 0.149 0.000 0.832 137 P CB -0.199 31.546 31.700 0.075 0.000 0.787 138 W N 1.300 122.688 121.300 0.146 0.000 2.358 138 W HA -0.154 4.506 4.660 -0.001 0.000 0.303 138 W C 2.426 179.053 176.519 0.180 0.000 1.208 138 W CA 1.549 58.993 57.345 0.164 0.000 1.274 138 W CB -1.371 28.243 29.460 0.256 0.000 1.138 138 W HN 0.091 nan 8.180 nan 0.000 0.515 139 H N -1.192 117.880 119.070 0.004 0.000 2.389 139 H HA -0.134 4.422 4.556 -0.001 0.000 0.299 139 H C 2.191 177.488 175.328 -0.051 0.000 1.081 139 H CA 1.919 57.865 56.048 -0.170 0.000 1.345 139 H CB -0.382 29.347 29.762 -0.054 0.000 1.393 139 H HN 0.026 nan 8.280 nan 0.000 0.520 140 V N 1.230 121.243 119.914 0.165 0.000 2.307 140 V HA -0.197 3.922 4.120 -0.001 0.000 0.245 140 V C 2.828 179.012 176.094 0.150 0.000 1.045 140 V CA 1.599 63.973 62.300 0.123 0.000 1.024 140 V CB -0.442 31.385 31.823 0.006 0.000 0.651 140 V HN 0.383 nan 8.190 nan 0.000 0.449 141 V N -2.399 117.617 119.914 0.170 0.000 2.970 141 V HA -0.074 4.045 4.120 -0.001 0.000 0.260 141 V C 1.978 178.188 176.094 0.194 0.000 1.100 141 V CA 1.928 64.380 62.300 0.253 0.000 1.122 141 V CB -0.538 31.503 31.823 0.363 0.000 0.721 141 V HN 0.459 nan 8.190 nan 0.000 0.483 142 S N 0.561 116.287 115.700 0.044 0.000 2.561 142 S HA 0.413 4.883 4.470 -0.001 0.000 0.225 142 S C 1.553 176.067 174.600 -0.144 0.000 0.977 142 S CA 0.957 59.100 58.200 -0.095 0.000 0.926 142 S CB 0.373 63.360 63.200 -0.355 0.000 0.769 142 S HN 1.245 nan 8.310 nan 0.000 0.533 143 G N 0.882 109.648 108.800 -0.056 0.000 2.370 143 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.174 143 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.174 143 G C 0.137 175.055 174.900 0.030 0.000 1.002 143 G CA -0.638 44.361 45.100 -0.168 0.000 0.730 143 G HN 0.382 nan 8.290 nan 0.000 0.497 144 M N 2.890 122.521 119.600 0.052 0.000 3.237 144 M HA 0.446 4.926 4.480 -0.001 0.000 0.266 144 M C 0.445 176.993 176.300 0.414 0.000 1.456 144 M CA 0.630 55.996 55.300 0.111 0.000 1.593 144 M CB -0.115 32.404 32.600 -0.135 0.000 1.129 144 M HN 0.522 nan 8.290 nan 0.000 0.547 145 S N 0.172 116.107 115.700 0.392 0.000 2.567 145 S HA 0.968 5.437 4.470 -0.001 0.000 0.270 145 S C -0.633 173.805 174.600 -0.270 0.000 1.152 145 S CA -0.475 57.752 58.200 0.045 0.000 0.835 145 S CB 2.244 65.427 63.200 -0.028 0.000 1.115 145 S HN 0.647 nan 8.310 nan 0.000 0.459 146 G N 0.038 108.244 108.800 -0.991 0.000 2.554 146 G HA2 0.659 4.618 3.960 -0.001 0.000 0.306 146 G HA3 0.659 4.618 3.960 -0.001 0.000 0.306 146 G C -1.570 172.798 174.900 -0.887 0.000 1.320 146 G CA -0.508 44.055 45.100 -0.895 0.000 0.800 146 G HN 0.909 nan 8.290 nan 0.000 0.481 147 T N 0.283 114.636 114.554 -0.334 0.000 2.863 147 T HA 0.540 4.890 4.350 -0.001 0.000 0.285 147 T C -1.041 173.772 174.700 0.189 0.000 1.009 147 T CA -0.309 61.750 62.100 -0.069 0.000 0.989 147 T CB 1.775 70.608 68.868 -0.058 0.000 1.004 147 T HN 0.613 nan 8.240 nan 0.000 0.455 148 L N 3.765 125.154 121.223 0.276 0.000 2.262 148 L HA 0.646 4.985 4.340 -0.001 0.000 0.288 148 L C -0.437 176.559 176.870 0.210 0.000 1.035 148 L CA -0.454 54.550 54.840 0.274 0.000 0.820 148 L CB 0.773 43.077 42.059 0.408 0.000 1.204 148 L HN 0.726 nan 8.230 nan 0.000 0.424 149 M N 5.972 125.625 119.600 0.087 0.000 2.088 149 M HA 0.463 4.943 4.480 -0.001 0.000 0.346 149 M C -1.402 174.937 176.300 0.065 0.000 1.111 149 M CA -0.534 54.801 55.300 0.059 0.000 1.017 149 M CB 0.924 33.503 32.600 -0.034 0.000 1.568 149 M HN 0.422 nan 8.290 nan 0.000 0.445 150 V N 7.214 127.225 119.914 0.161 0.000 2.318 150 V HA 0.333 4.452 4.120 -0.001 0.000 0.271 150 V C 0.008 176.182 176.094 0.134 0.000 1.030 150 V CA -0.572 61.799 62.300 0.119 0.000 0.844 150 V CB 0.714 32.653 31.823 0.194 0.000 1.015 150 V HN 0.822 nan 8.190 nan 0.000 0.460 151 L N 7.232 128.414 121.223 -0.068 0.000 2.375 151 L HA 0.445 4.784 4.340 -0.001 0.000 0.271 151 L C -2.138 174.754 176.870 0.038 0.000 1.107 151 L CA -1.820 52.985 54.840 -0.058 0.000 0.806 151 L CB 1.480 43.376 42.059 -0.272 0.000 1.146 151 L HN 0.378 nan 8.230 nan 0.000 0.447 152 P HA 0.056 nan 4.420 nan 0.000 0.268 152 P C 0.016 177.415 177.300 0.164 0.000 1.205 152 P CA -0.144 63.009 63.100 0.089 0.000 0.771 152 P CB 0.555 32.270 31.700 0.025 0.000 0.858 153 R N 2.627 123.217 120.500 0.151 0.000 2.159 153 R HA -0.141 4.198 4.340 -0.001 0.000 0.237 153 R C 1.196 177.530 176.300 0.057 0.000 1.131 153 R CA 1.694 57.871 56.100 0.130 0.000 0.982 153 R CB -0.277 30.051 30.300 0.047 0.000 0.868 153 R HN 0.588 nan 8.270 nan 0.000 0.453 154 D N -1.069 119.353 120.400 0.037 0.000 2.349 154 D HA 0.051 4.690 4.640 -0.001 0.000 0.224 154 D C 0.763 177.061 176.300 -0.004 0.000 1.029 154 D CA 0.740 54.743 54.000 0.006 0.000 0.879 154 D CB 0.130 40.931 40.800 0.001 0.000 0.906 154 D HN 0.317 nan 8.370 nan 0.000 0.528 155 G N 0.658 109.466 108.800 0.014 0.000 2.828 155 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.463 155 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.463 155 G C -0.523 174.312 174.900 -0.108 0.000 1.394 155 G CA -0.466 44.612 45.100 -0.038 0.000 0.862 155 G HN 0.269 nan 8.290 nan 0.000 0.540 156 L N 0.364 121.483 121.223 -0.174 0.000 2.436 156 L HA 0.565 4.904 4.340 -0.001 0.000 0.265 156 L C 0.609 177.434 176.870 -0.075 0.000 1.168 156 L CA -0.373 54.326 54.840 -0.235 0.000 0.815 156 L CB 0.746 42.621 42.059 -0.307 0.000 1.109 156 L HN 0.471 nan 8.230 nan 0.000 0.462 157 K N 0.988 121.385 120.400 -0.005 0.000 2.477 157 K HA 0.340 4.659 4.320 -0.001 0.000 0.255 157 K C -1.026 175.506 176.600 -0.114 0.000 0.952 157 K CA -0.829 55.431 56.287 -0.046 0.000 0.826 157 K CB 2.026 34.510 32.500 -0.027 0.000 1.331 157 K HN 0.601 nan 8.250 nan 0.000 0.437 158 D N 0.270 120.468 120.400 -0.337 0.000 2.440 158 D HA 0.223 4.862 4.640 -0.001 0.000 0.269 158 D C -1.757 174.313 176.300 -0.383 0.000 1.249 158 D CA -1.472 52.106 54.000 -0.704 0.000 1.055 158 D CB -0.056 40.117 40.800 -1.044 0.000 1.104 158 D HN 0.060 nan 8.370 nan 0.000 0.561 159 P HA -0.053 nan 4.420 nan 0.000 0.222 159 P C 0.694 177.952 177.300 -0.070 0.000 1.147 159 P CA 1.366 64.389 63.100 -0.129 0.000 0.790 159 P CB 0.164 31.838 31.700 -0.043 0.000 0.780 160 Q N -1.886 117.864 119.800 -0.084 0.000 2.319 160 Q HA 0.336 4.675 4.340 -0.001 0.000 0.202 160 Q C 1.368 177.340 176.000 -0.046 0.000 0.896 160 Q CA 0.731 56.509 55.803 -0.042 0.000 0.942 160 Q CB -0.430 28.294 28.738 -0.023 0.000 1.083 160 Q HN 0.190 nan 8.270 nan 0.000 0.510 161 G N 0.193 108.950 108.800 -0.071 0.000 2.175 161 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.244 161 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.244 161 G C -0.127 174.736 174.900 -0.061 0.000 0.982 161 G CA -0.244 44.824 45.100 -0.052 0.000 0.641 161 G HN 0.240 nan 8.290 nan 0.000 0.527 162 K N 1.864 122.214 120.400 -0.083 0.000 2.326 162 K HA 0.353 4.672 4.320 -0.001 0.000 0.275 162 K C -2.076 174.474 176.600 -0.084 0.000 1.018 162 K CA -1.220 55.025 56.287 -0.070 0.000 0.962 162 K CB 0.914 33.377 32.500 -0.061 0.000 0.953 162 K HN 0.146 nan 8.250 nan 0.000 0.475 163 P HA 0.031 nan 4.420 nan 0.000 0.268 163 P C -0.803 176.482 177.300 -0.025 0.000 1.205 163 P CA 0.329 63.407 63.100 -0.038 0.000 0.771 163 P CB 0.589 32.276 31.700 -0.021 0.000 0.858 164 L N 3.700 124.912 121.223 -0.019 0.000 2.386 164 L HA 0.504 4.844 4.340 -0.001 0.000 0.271 164 L C 0.588 177.497 176.870 0.065 0.000 0.993 164 L CA -0.802 54.048 54.840 0.016 0.000 0.819 164 L CB 1.890 43.932 42.059 -0.028 0.000 1.294 164 L HN 0.585 nan 8.230 nan 0.000 0.414 165 H N 1.592 120.660 119.070 -0.004 0.000 2.747 165 H HA 0.535 5.090 4.556 -0.001 0.000 0.371 165 H C -1.894 173.444 175.328 0.017 0.000 1.161 165 H CA -0.762 55.237 56.048 -0.082 0.000 1.167 165 H CB 2.079 31.775 29.762 -0.110 0.000 1.732 165 H HN 0.530 nan 8.280 nan 0.000 0.544 166 Y N -0.020 120.206 120.300 -0.124 0.000 2.499 166 Y HA 0.369 4.918 4.550 -0.001 0.000 0.347 166 Y C 0.031 175.927 175.900 -0.007 0.000 0.987 166 Y CA -1.167 56.832 58.100 -0.169 0.000 1.044 166 Y CB 1.265 39.673 38.460 -0.087 0.000 1.245 166 Y HN 0.451 nan 8.280 nan 0.000 0.461 167 D N 0.899 121.369 120.400 0.117 0.000 2.301 167 D HA 0.045 4.685 4.640 -0.001 0.000 0.206 167 D C 0.162 176.507 176.300 0.076 0.000 0.979 167 D CA 0.832 54.892 54.000 0.100 0.000 0.874 167 D CB 0.536 41.401 40.800 0.109 0.000 0.968 167 D HN 0.618 nan 8.370 nan 0.000 0.510 168 R N 0.015 120.583 120.500 0.113 0.000 2.626 168 R HA 0.563 4.902 4.340 -0.001 0.000 0.274 168 R C -1.967 174.286 176.300 -0.078 0.000 1.031 168 R CA -0.552 55.530 56.100 -0.030 0.000 0.898 168 R CB 1.845 32.036 30.300 -0.181 0.000 1.222 168 R HN -0.117 nan 8.270 nan 0.000 0.455 169 A N 3.086 125.796 122.820 -0.183 0.000 2.342 169 A HA 0.722 5.042 4.320 -0.001 0.000 0.323 169 A C -1.754 175.620 177.584 -0.349 0.000 1.125 169 A CA -0.465 51.424 52.037 -0.246 0.000 0.785 169 A CB 0.856 19.780 19.000 -0.128 0.000 1.221 169 A HN 0.580 nan 8.150 nan 0.000 0.463 170 Y N -0.200 120.074 120.300 -0.044 0.000 2.499 170 Y HA 0.670 5.220 4.550 -0.001 0.000 0.347 170 Y C 0.571 176.429 175.900 -0.070 0.000 0.987 170 Y CA -0.558 57.517 58.100 -0.041 0.000 1.044 170 Y CB 2.595 41.026 38.460 -0.048 0.000 1.245 170 Y HN 0.580 nan 8.280 nan 0.000 0.461 171 T N 3.879 118.509 114.554 0.127 0.000 2.792 171 T HA 0.715 5.065 4.350 -0.001 0.000 0.280 171 T C -1.248 173.429 174.700 -0.038 0.000 0.990 171 T CA -0.394 61.716 62.100 0.017 0.000 0.960 171 T CB -0.019 68.856 68.868 0.011 0.000 0.939 171 T HN 0.402 nan 8.240 nan 0.000 0.439 172 I N 4.321 124.801 120.570 -0.151 0.000 2.410 172 I HA 0.539 4.709 4.170 -0.001 0.000 0.286 172 I C 0.662 176.523 176.117 -0.428 0.000 1.009 172 I CA -0.360 60.741 61.300 -0.332 0.000 1.111 172 I CB 1.990 39.665 38.000 -0.543 0.000 1.262 172 I HN 0.717 nan 8.210 nan 0.000 0.443 173 G N 4.336 112.993 108.800 -0.237 0.000 2.368 173 G HA2 0.557 4.516 3.960 -0.001 0.000 0.320 173 G HA3 0.557 4.516 3.960 -0.001 0.000 0.320 173 G C -0.983 173.795 174.900 -0.204 0.000 1.158 173 G CA -0.387 44.586 45.100 -0.211 0.000 0.912 173 G HN 0.588 nan 8.290 nan 0.000 0.456 174 E N 2.047 121.995 120.200 -0.420 0.000 2.158 174 E HA 0.518 4.867 4.350 -0.001 0.000 0.271 174 E C -1.346 175.018 176.600 -0.394 0.000 0.911 174 E CA -0.715 55.633 56.400 -0.087 0.000 0.767 174 E CB 0.971 30.770 29.700 0.164 0.000 1.120 174 E HN 0.260 nan 8.360 nan 0.000 0.405 175 F N 3.984 123.974 119.950 0.067 0.000 2.403 175 F HA 0.174 4.700 4.527 -0.001 0.000 0.355 175 F C -0.218 175.583 175.800 0.000 0.000 1.119 175 F CA -1.118 56.897 58.000 0.026 0.000 1.007 175 F CB 1.214 40.216 39.000 0.003 0.000 1.194 175 F HN 0.362 nan 8.300 nan 0.000 0.443 176 D N 5.149 125.609 120.400 0.100 0.000 2.338 176 D HA 0.196 4.836 4.640 -0.001 0.000 0.255 176 D C -0.414 175.818 176.300 -0.113 0.000 1.237 176 D CA 0.051 54.036 54.000 -0.026 0.000 0.883 176 D CB 0.968 41.781 40.800 0.021 0.000 1.087 176 D HN 0.383 nan 8.370 nan 0.000 0.485 177 L N 1.875 122.956 121.223 -0.235 0.000 2.322 177 L HA 0.328 4.668 4.340 -0.001 0.000 0.279 177 L C -0.591 176.013 176.870 -0.443 0.000 1.036 177 L CA -1.155 53.580 54.840 -0.175 0.000 0.807 177 L CB 0.991 43.010 42.059 -0.067 0.000 1.226 177 L HN 0.331 nan 8.230 nan 0.000 0.433 178 Y N 2.862 123.233 120.300 0.118 0.000 2.837 178 Y HA 0.361 4.910 4.550 -0.001 0.000 0.356 178 Y C -0.120 175.867 175.900 0.144 0.000 1.035 178 Y CA -0.730 57.445 58.100 0.125 0.000 1.165 178 Y CB 0.517 39.039 38.460 0.103 0.000 1.147 178 Y HN 0.277 nan 8.280 nan 0.000 0.628 179 I N 3.967 124.661 120.570 0.207 0.000 2.371 179 I HA 0.269 4.438 4.170 -0.001 0.000 0.290 179 I C -2.331 174.010 176.117 0.373 0.000 1.028 179 I CA -3.103 58.338 61.300 0.234 0.000 1.345 179 I CB 0.661 38.676 38.000 0.025 0.000 1.407 179 I HN 0.207 nan 8.210 nan 0.000 0.501 180 P HA 0.246 nan 4.420 nan 0.000 0.272 180 P C -0.655 176.805 177.300 0.267 0.000 1.223 180 P CA -0.307 62.963 63.100 0.285 0.000 0.784 180 P CB 0.796 32.671 31.700 0.291 0.000 0.923 181 K N 0.931 121.401 120.400 0.117 0.000 2.203 181 K HA 0.634 4.953 4.320 -0.001 0.000 0.251 181 K C 0.521 177.111 176.600 -0.018 0.000 0.944 181 K CA -0.758 55.512 56.287 -0.028 0.000 0.829 181 K CB 1.727 34.126 32.500 -0.168 0.000 1.125 181 K HN 0.529 nan 8.250 nan 0.000 0.430 182 G N 1.184 109.956 108.800 -0.046 0.000 2.543 182 G HA2 0.191 4.150 3.960 -0.001 0.000 0.290 182 G HA3 0.191 4.150 3.960 -0.001 0.000 0.290 182 G C -1.818 173.057 174.900 -0.042 0.000 1.310 182 G CA -1.212 43.868 45.100 -0.033 0.000 1.025 182 G HN 0.351 nan 8.290 nan 0.000 0.502 183 P HA -0.010 nan 4.420 nan 0.000 0.225 183 P C 0.893 178.170 177.300 -0.039 0.000 1.148 183 P CA 1.131 64.213 63.100 -0.030 0.000 0.779 183 P CB 0.185 31.872 31.700 -0.020 0.000 0.780 184 D N -1.592 118.781 120.400 -0.046 0.000 2.328 184 D HA 0.075 4.714 4.640 -0.001 0.000 0.226 184 D C 1.389 177.648 176.300 -0.069 0.000 1.066 184 D CA 0.438 54.409 54.000 -0.049 0.000 0.861 184 D CB -1.043 39.731 40.800 -0.043 0.000 0.912 184 D HN 0.171 nan 8.370 nan 0.000 0.521 185 G N 0.173 108.919 108.800 -0.090 0.000 2.148 185 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.254 185 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.254 185 G C 0.107 174.891 174.900 -0.193 0.000 0.981 185 G CA 0.313 45.334 45.100 -0.132 0.000 0.670 185 G HN 0.473 nan 8.290 nan 0.000 0.528 186 K N -0.491 119.808 120.400 -0.169 0.000 2.156 186 K HA 0.515 4.834 4.320 -0.001 0.000 0.254 186 K C -0.251 176.236 176.600 -0.189 0.000 0.950 186 K CA -0.983 55.199 56.287 -0.176 0.000 0.849 186 K CB 1.153 33.609 32.500 -0.072 0.000 1.100 186 K HN 0.094 nan 8.250 nan 0.000 0.434 187 Y N 1.923 122.224 120.300 0.002 0.000 2.610 187 Y HA -0.037 4.512 4.550 -0.001 0.000 0.332 187 Y C 0.839 176.706 175.900 -0.055 0.000 1.201 187 Y CA 0.477 58.582 58.100 0.008 0.000 1.465 187 Y CB 0.273 38.763 38.460 0.050 0.000 1.283 187 Y HN 0.225 nan 8.280 nan 0.000 0.563 188 K N 2.071 122.512 120.400 0.069 0.000 2.237 188 K HA 0.146 4.466 4.320 -0.001 0.000 0.270 188 K C -0.906 175.506 176.600 -0.313 0.000 1.015 188 K CA -0.463 55.696 56.287 -0.213 0.000 0.949 188 K CB 0.554 32.829 32.500 -0.374 0.000 0.976 188 K HN 0.581 nan 8.250 nan 0.000 0.472 189 D N 1.625 121.792 120.400 -0.389 0.000 2.408 189 D HA 0.209 4.848 4.640 -0.001 0.000 0.243 189 D C -1.451 174.638 176.300 -0.353 0.000 1.075 189 D CA -0.436 53.413 54.000 -0.251 0.000 0.832 189 D CB 0.538 41.279 40.800 -0.098 0.000 1.162 189 D HN 0.214 nan 8.370 nan 0.000 0.515 190 Y N 1.777 122.106 120.300 0.049 0.000 2.387 190 Y HA 0.501 5.051 4.550 -0.001 0.000 0.330 190 Y C 1.268 177.193 175.900 0.041 0.000 1.133 190 Y CA -0.854 57.276 58.100 0.050 0.000 1.152 190 Y CB 1.957 40.458 38.460 0.069 0.000 1.215 190 Y HN 0.516 nan 8.280 nan 0.000 0.466 191 A N 0.990 123.927 122.820 0.194 0.000 1.930 191 A HA 0.055 4.375 4.320 -0.001 0.000 0.215 191 A C 0.948 178.602 177.584 0.117 0.000 1.176 191 A CA 1.573 53.681 52.037 0.118 0.000 0.632 191 A CB -0.555 18.499 19.000 0.089 0.000 0.819 191 A HN 0.717 nan 8.150 nan 0.000 0.445 192 T N -4.773 109.866 114.554 0.143 0.000 2.916 192 T HA 0.486 4.835 4.350 -0.001 0.000 0.292 192 T C 0.649 175.419 174.700 0.118 0.000 1.064 192 T CA -0.180 61.985 62.100 0.108 0.000 1.011 192 T CB 1.153 70.072 68.868 0.084 0.000 1.152 192 T HN 0.162 nan 8.240 nan 0.000 0.510 193 L N 1.859 123.144 121.223 0.104 0.000 2.046 193 L HA 0.177 4.516 4.340 -0.001 0.000 0.208 193 L C 2.720 179.728 176.870 0.229 0.000 1.077 193 L CA 2.578 57.505 54.840 0.145 0.000 0.747 193 L CB -1.368 40.741 42.059 0.084 0.000 0.896 193 L HN 0.945 nan 8.230 nan 0.000 0.432 194 A N -1.113 121.810 122.820 0.172 0.000 1.972 194 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 194 A C 2.253 179.858 177.584 0.035 0.000 1.169 194 A CA 1.608 53.728 52.037 0.139 0.000 0.635 194 A CB -0.654 18.390 19.000 0.074 0.000 0.810 194 A HN 0.595 nan 8.150 nan 0.000 0.446 195 E N 0.178 120.386 120.200 0.013 0.000 2.160 195 E HA -0.170 4.180 4.350 -0.001 0.000 0.195 195 E C 2.151 178.544 176.600 -0.345 0.000 0.991 195 E CA 1.422 57.799 56.400 -0.038 0.000 0.810 195 E CB -0.069 29.695 29.700 0.106 0.000 0.742 195 E HN 0.807 nan 8.360 nan 0.000 0.466 196 S N -0.657 114.701 115.700 -0.570 0.000 2.522 196 S HA -0.130 4.339 4.470 -0.001 0.000 0.227 196 S C 1.723 176.003 174.600 -0.534 0.000 0.986 196 S CA 0.176 57.717 58.200 -1.098 0.000 0.929 196 S CB -0.314 62.491 63.200 -0.658 0.000 0.769 196 S HN 0.390 nan 8.310 nan 0.000 0.529 197 Y N 3.110 123.079 120.300 -0.553 0.000 2.014 197 Y HA -0.057 4.493 4.550 -0.001 0.000 0.270 197 Y C 2.524 178.064 175.900 -0.600 0.000 1.145 197 Y CA 1.671 59.238 58.100 -0.887 0.000 1.106 197 Y CB -1.202 36.696 38.460 -0.937 0.000 0.968 197 Y HN 0.248 nan 8.280 nan 0.000 0.484 198 G N -0.267 108.197 108.800 -0.560 0.000 2.446 198 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.217 198 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.217 198 G C 1.345 176.016 174.900 -0.382 0.000 1.168 198 G CA 1.240 46.034 45.100 -0.510 0.000 0.771 198 G HN 0.469 nan 8.290 nan 0.000 0.551 199 D N 0.206 120.465 120.400 -0.234 0.000 2.123 199 D HA -0.082 4.557 4.640 -0.001 0.000 0.196 199 D C 2.747 178.973 176.300 -0.124 0.000 0.992 199 D CA 1.555 55.496 54.000 -0.098 0.000 0.833 199 D CB -0.741 40.104 40.800 0.075 0.000 0.954 199 D HN 0.236 nan 8.370 nan 0.000 0.455 200 T N 0.574 115.000 114.554 -0.213 0.000 2.720 200 T HA -0.101 4.248 4.350 -0.001 0.000 0.268 200 T C 2.234 176.805 174.700 -0.215 0.000 1.037 200 T CA 0.844 62.861 62.100 -0.139 0.000 1.144 200 T CB -0.349 68.451 68.868 -0.113 0.000 0.864 200 T HN -0.015 nan 8.240 nan 0.000 0.444 201 V N 1.555 121.199 119.914 -0.449 0.000 2.407 201 V HA -0.209 3.910 4.120 -0.001 0.000 0.248 201 V C 2.608 178.567 176.094 -0.225 0.000 1.055 201 V CA 1.792 63.865 62.300 -0.379 0.000 1.049 201 V CB -0.708 30.781 31.823 -0.558 0.000 0.662 201 V HN 0.518 nan 8.190 nan 0.000 0.455 202 Q N -0.116 119.574 119.800 -0.184 0.000 2.084 202 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 202 Q C 2.226 178.199 176.000 -0.044 0.000 0.978 202 Q CA 2.159 57.903 55.803 -0.098 0.000 0.844 202 Q CB -0.058 28.639 28.738 -0.069 0.000 0.898 202 Q HN 0.525 nan 8.270 nan 0.000 0.426 203 V N 0.867 120.780 119.914 -0.002 0.000 2.358 203 V HA -0.295 3.825 4.120 -0.001 0.000 0.246 203 V C 2.355 178.490 176.094 0.067 0.000 1.047 203 V CA 1.901 64.257 62.300 0.093 0.000 1.035 203 V CB -0.557 31.384 31.823 0.196 0.000 0.658 203 V HN 0.435 nan 8.190 nan 0.000 0.452 204 M N -0.415 119.119 119.600 -0.111 0.000 2.082 204 M HA -0.229 4.251 4.480 -0.001 0.000 0.258 204 M C 2.361 178.503 176.300 -0.262 0.000 1.069 204 M CA 1.979 57.002 55.300 -0.461 0.000 1.102 204 M CB -0.569 31.749 32.600 -0.469 0.000 1.336 204 M HN 0.178 nan 8.290 nan 0.000 0.404 205 R N -0.142 120.273 120.500 -0.142 0.000 2.241 205 R HA -0.106 4.233 4.340 -0.001 0.000 0.224 205 R C 2.226 178.504 176.300 -0.035 0.000 1.101 205 R CA 1.724 57.774 56.100 -0.085 0.000 0.995 205 R CB -0.823 29.436 30.300 -0.069 0.000 0.870 205 R HN 0.577 nan 8.270 nan 0.000 0.463 206 T N -1.581 112.973 114.554 -0.001 0.000 2.995 206 T HA 0.015 4.364 4.350 -0.001 0.000 0.269 206 T C 1.220 175.959 174.700 0.064 0.000 1.091 206 T CA 0.660 62.784 62.100 0.039 0.000 1.128 206 T CB -0.124 68.785 68.868 0.068 0.000 0.891 206 T HN 0.337 nan 8.240 nan 0.000 0.492 207 L N -0.303 120.968 121.223 0.079 0.000 4.759 207 L HA -0.133 4.206 4.340 -0.001 0.000 0.419 207 L C -0.401 176.611 176.870 0.236 0.000 1.093 207 L CA 0.640 55.557 54.840 0.130 0.000 1.037 207 L CB -2.894 39.209 42.059 0.073 0.000 2.095 207 L HN 0.352 nan 8.230 nan 0.000 0.739 208 T N 0.873 115.588 114.554 0.267 0.000 2.821 208 T HA 0.492 4.842 4.350 -0.001 0.000 0.307 208 T C -2.221 172.573 174.700 0.157 0.000 1.034 208 T CA -1.156 61.054 62.100 0.182 0.000 0.953 208 T CB 1.634 70.567 68.868 0.107 0.000 0.968 208 T HN -0.107 nan 8.240 nan 0.000 0.462 209 P HA 0.136 nan 4.420 nan 0.000 0.269 209 P C 0.828 178.018 177.300 -0.184 0.000 1.209 209 P CA -0.288 62.540 63.100 -0.454 0.000 0.776 209 P CB 0.663 32.093 31.700 -0.449 0.000 0.876 210 S N 0.556 116.168 115.700 -0.148 0.000 2.425 210 S HA 0.011 4.481 4.470 -0.001 0.000 0.225 210 S C 0.528 174.948 174.600 -0.299 0.000 1.024 210 S CA 0.614 58.781 58.200 -0.054 0.000 0.951 210 S CB -0.495 62.798 63.200 0.155 0.000 0.796 210 S HN 0.526 nan 8.310 nan 0.000 0.498 211 H N -0.579 118.385 119.070 -0.176 0.000 3.012 211 H HA 0.560 5.116 4.556 -0.001 0.000 0.367 211 H C -1.491 173.742 175.328 -0.158 0.000 1.211 211 H CA -0.873 55.079 56.048 -0.159 0.000 1.139 211 H CB 1.774 31.429 29.762 -0.178 0.000 1.838 211 H HN 0.126 nan 8.280 nan 0.000 0.550 212 I N 2.729 123.293 120.570 -0.010 0.000 2.468 212 I HA 0.235 4.404 4.170 -0.001 0.000 0.284 212 I C -0.274 175.825 176.117 -0.030 0.000 1.038 212 I CA -0.918 60.367 61.300 -0.026 0.000 1.083 212 I CB 1.915 39.880 38.000 -0.058 0.000 1.223 212 I HN 0.228 nan 8.210 nan 0.000 0.443 213 V N 2.151 122.099 119.914 0.058 0.000 2.914 213 V HA 0.620 4.740 4.120 -0.001 0.000 0.314 213 V C -0.954 175.299 176.094 0.264 0.000 1.084 213 V CA -0.716 61.611 62.300 0.046 0.000 0.963 213 V CB 2.317 34.158 31.823 0.030 0.000 1.025 213 V HN 0.338 nan 8.190 nan 0.000 0.432 214 F N 2.618 122.584 119.950 0.026 0.000 2.410 214 F HA 0.559 5.085 4.527 -0.001 0.000 0.349 214 F C 0.906 176.737 175.800 0.051 0.000 1.117 214 F CA -0.875 57.147 58.000 0.037 0.000 1.104 214 F CB 0.334 39.328 39.000 -0.010 0.000 1.122 214 F HN 0.845 nan 8.300 nan 0.000 0.483 215 N N 1.833 120.707 118.700 0.291 0.000 2.738 215 N HA -0.162 4.577 4.740 -0.001 0.000 0.249 215 N C 0.950 176.472 175.510 0.019 0.000 1.047 215 N CA 1.224 54.353 53.050 0.132 0.000 0.707 215 N CB -1.262 37.280 38.487 0.091 0.000 0.937 215 N HN 1.069 nan 8.380 nan 0.000 0.545 216 G N -1.411 107.356 108.800 -0.056 0.000 2.225 216 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.254 216 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.254 216 G C -0.099 174.733 174.900 -0.114 0.000 0.988 216 G CA 0.909 45.908 45.100 -0.168 0.000 0.625 216 G HN 0.974 nan 8.290 nan 0.000 0.527 217 K N -1.543 118.823 120.400 -0.056 0.000 2.639 217 K HA 0.582 4.902 4.320 -0.001 0.000 0.279 217 K C -0.534 176.031 176.600 -0.058 0.000 0.976 217 K CA -0.986 55.255 56.287 -0.076 0.000 0.861 217 K CB 1.276 33.726 32.500 -0.083 0.000 1.436 217 K HN 0.400 nan 8.250 nan 0.000 0.400 218 V N 1.901 121.775 119.914 -0.066 0.000 2.557 218 V HA 0.186 4.305 4.120 -0.001 0.000 0.301 218 V C 1.495 177.542 176.094 -0.078 0.000 1.026 218 V CA 1.889 64.146 62.300 -0.073 0.000 1.137 218 V CB 0.054 31.856 31.823 -0.035 0.000 0.917 218 V HN 1.095 nan 8.190 nan 0.000 0.484 219 G N 4.040 112.770 108.800 -0.116 0.000 2.153 219 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.252 219 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.252 219 G C 0.988 175.842 174.900 -0.076 0.000 0.994 219 G CA 0.498 45.527 45.100 -0.118 0.000 0.698 219 G HN 1.402 nan 8.290 nan 0.000 0.521 220 A N -0.538 122.256 122.820 -0.043 0.000 1.948 220 A HA 0.207 4.527 4.320 -0.001 0.000 0.220 220 A C 1.797 179.378 177.584 -0.006 0.000 1.177 220 A CA 1.628 53.657 52.037 -0.012 0.000 0.636 220 A CB -0.144 18.867 19.000 0.017 0.000 0.815 220 A HN 0.983 nan 8.150 nan 0.000 0.449 221 L N 1.193 122.415 121.223 -0.001 0.000 3.048 221 L HA 0.242 4.581 4.340 -0.001 0.000 0.234 221 L C 0.165 177.003 176.870 -0.053 0.000 1.318 221 L CA -0.094 54.745 54.840 -0.002 0.000 1.109 221 L CB -0.270 41.828 42.059 0.065 0.000 1.480 221 L HN 0.471 nan 8.230 nan 0.000 0.495 222 T N -4.192 110.324 114.554 -0.063 0.000 2.841 222 T HA 0.803 5.152 4.350 -0.001 0.000 0.296 222 T C 0.465 175.191 174.700 0.044 0.000 1.166 222 T CA -0.015 62.056 62.100 -0.048 0.000 1.007 222 T CB 2.536 71.282 68.868 -0.202 0.000 1.253 222 T HN 0.362 nan 8.240 nan 0.000 0.511 223 G N 1.232 110.103 108.800 0.119 0.000 2.556 223 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.283 223 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.283 223 G C 1.249 176.185 174.900 0.060 0.000 1.177 223 G CA 1.061 46.210 45.100 0.082 0.000 0.978 223 G HN 1.903 nan 8.290 nan 0.000 0.554 224 A N -0.202 122.643 122.820 0.041 0.000 2.019 224 A HA 0.032 4.351 4.320 -0.001 0.000 0.219 224 A C 1.868 179.471 177.584 0.030 0.000 1.164 224 A CA 2.153 54.210 52.037 0.034 0.000 0.644 224 A CB -0.366 18.651 19.000 0.027 0.000 0.805 224 A HN 0.653 nan 8.150 nan 0.000 0.449 225 N N 0.198 118.913 118.700 0.025 0.000 2.270 225 N HA 0.227 4.966 4.740 -0.001 0.000 0.198 225 N C 0.444 175.954 175.510 0.000 0.000 1.117 225 N CA 0.573 53.630 53.050 0.013 0.000 0.845 225 N CB 0.109 38.600 38.487 0.007 0.000 0.980 225 N HN 0.445 nan 8.380 nan 0.000 0.486 226 A N 1.227 124.060 122.820 0.021 0.000 2.531 226 A HA 0.184 4.503 4.320 -0.001 0.000 0.236 226 A C 0.774 178.326 177.584 -0.053 0.000 1.062 226 A CA -0.108 51.944 52.037 0.025 0.000 0.760 226 A CB 0.204 19.260 19.000 0.094 0.000 0.995 226 A HN 0.244 nan 8.150 nan 0.000 0.501 227 L N 1.375 122.507 121.223 -0.152 0.000 2.473 227 L HA 0.365 4.704 4.340 -0.001 0.000 0.268 227 L C 1.031 177.815 176.870 -0.144 0.000 1.215 227 L CA 0.190 54.799 54.840 -0.385 0.000 0.823 227 L CB 0.322 41.975 42.059 -0.676 0.000 1.099 227 L HN 0.929 nan 8.230 nan 0.000 0.483 228 T N -0.992 113.543 114.554 -0.031 0.000 2.903 228 T HA 0.873 5.223 4.350 -0.001 0.000 0.299 228 T C -0.643 174.125 174.700 0.113 0.000 1.093 228 T CA -0.542 61.586 62.100 0.048 0.000 1.002 228 T CB 2.391 71.305 68.868 0.076 0.000 1.127 228 T HN 0.895 nan 8.240 nan 0.000 0.488 229 A N 1.452 124.247 122.820 -0.041 0.000 2.536 229 A HA 0.851 5.170 4.320 -0.001 0.000 0.293 229 A C -1.651 175.870 177.584 -0.106 0.000 1.119 229 A CA -1.156 50.842 52.037 -0.064 0.000 0.654 229 A CB 1.261 20.153 19.000 -0.181 0.000 1.291 229 A HN 0.881 nan 8.150 nan 0.000 0.439 230 K N -0.068 120.307 120.400 -0.043 0.000 2.435 230 K HA 0.612 4.931 4.320 -0.001 0.000 0.251 230 K C -1.036 175.593 176.600 0.049 0.000 0.954 230 K CA -0.906 55.380 56.287 -0.002 0.000 0.820 230 K CB 2.390 34.911 32.500 0.034 0.000 1.292 230 K HN 0.436 nan 8.250 nan 0.000 0.436 231 V N 1.771 121.729 119.914 0.074 0.000 2.617 231 V HA 0.083 4.203 4.120 -0.001 0.000 0.304 231 V C 1.342 177.490 176.094 0.089 0.000 1.040 231 V CA 1.997 64.367 62.300 0.116 0.000 1.149 231 V CB 0.355 32.237 31.823 0.099 0.000 0.914 231 V HN 1.162 nan 8.190 nan 0.000 0.487 232 G N 3.504 112.355 108.800 0.085 0.000 2.232 232 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.226 232 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.226 232 G C 0.197 175.137 174.900 0.067 0.000 0.996 232 G CA 0.165 45.298 45.100 0.055 0.000 0.626 232 G HN 0.651 nan 8.290 nan 0.000 0.509 233 E N 1.246 121.507 120.200 0.101 0.000 2.313 233 E HA 0.495 4.844 4.350 -0.001 0.000 0.276 233 E C -0.443 176.211 176.600 0.089 0.000 1.031 233 E CA -0.005 56.462 56.400 0.113 0.000 0.857 233 E CB 0.624 30.405 29.700 0.135 0.000 1.040 233 E HN 0.142 nan 8.360 nan 0.000 0.408 234 T N 2.920 117.487 114.554 0.022 0.000 2.749 234 T HA 0.300 4.649 4.350 -0.001 0.000 0.287 234 T C -0.306 174.418 174.700 0.040 0.000 0.970 234 T CA -0.704 61.359 62.100 -0.061 0.000 0.980 234 T CB 0.792 69.517 68.868 -0.240 0.000 0.924 234 T HN 0.328 nan 8.240 nan 0.000 0.456 235 V N 2.593 122.551 119.914 0.073 0.000 2.547 235 V HA 0.786 4.906 4.120 -0.001 0.000 0.299 235 V C -0.489 175.629 176.094 0.040 0.000 1.040 235 V CA -1.202 61.165 62.300 0.110 0.000 0.913 235 V CB 1.427 33.406 31.823 0.261 0.000 0.992 235 V HN 0.688 nan 8.190 nan 0.000 0.449 236 L N 5.452 126.631 121.223 -0.072 0.000 2.280 236 L HA 0.586 4.926 4.340 -0.001 0.000 0.287 236 L C -0.632 176.177 176.870 -0.100 0.000 1.023 236 L CA -0.152 54.567 54.840 -0.203 0.000 0.819 236 L CB 0.904 42.511 42.059 -0.753 0.000 1.212 236 L HN 0.742 nan 8.230 nan 0.000 0.420 237 L N 7.067 128.286 121.223 -0.007 0.000 2.264 237 L HA 0.454 4.793 4.340 -0.001 0.000 0.287 237 L C -0.392 176.533 176.870 0.091 0.000 1.039 237 L CA -0.341 54.513 54.840 0.023 0.000 0.829 237 L CB 0.927 42.973 42.059 -0.022 0.000 1.211 237 L HN 0.568 nan 8.230 nan 0.000 0.427 238 I N 2.574 123.173 120.570 0.048 0.000 2.342 238 I HA 0.201 4.371 4.170 -0.001 0.000 0.291 238 I C -0.224 175.950 176.117 0.094 0.000 1.010 238 I CA -0.206 61.132 61.300 0.063 0.000 1.308 238 I CB 0.867 38.861 38.000 -0.010 0.000 1.400 238 I HN 0.541 nan 8.210 nan 0.000 0.488 239 H N 4.569 123.671 119.070 0.052 0.000 2.658 239 H HA 0.451 5.006 4.556 -0.001 0.000 0.337 239 H C -0.705 174.586 175.328 -0.061 0.000 1.009 239 H CA -0.492 55.561 56.048 0.010 0.000 1.231 239 H CB 1.228 31.061 29.762 0.119 0.000 1.508 239 H HN 0.641 nan 8.280 nan 0.000 0.517 240 S N 4.611 120.261 115.700 -0.083 0.000 2.501 240 S HA 0.423 4.893 4.470 -0.001 0.000 0.301 240 S C -0.719 173.783 174.600 -0.163 0.000 1.096 240 S CA -0.978 57.154 58.200 -0.113 0.000 1.063 240 S CB 2.212 65.293 63.200 -0.198 0.000 1.042 240 S HN 0.630 nan 8.310 nan 0.000 0.494 241 Q N 1.104 120.816 119.800 -0.146 0.000 2.444 241 Q HA 0.494 4.833 4.340 -0.001 0.000 0.251 241 Q C 0.018 175.908 176.000 -0.183 0.000 0.939 241 Q CA -0.413 55.273 55.803 -0.195 0.000 0.740 241 Q CB 1.544 30.217 28.738 -0.108 0.000 1.308 241 Q HN 0.960 nan 8.270 nan 0.000 0.461 242 A N 3.119 125.793 122.820 -0.243 0.000 2.169 242 A HA -0.007 4.312 4.320 -0.001 0.000 0.212 242 A C 1.185 178.678 177.584 -0.150 0.000 1.153 242 A CA 1.261 53.183 52.037 -0.192 0.000 0.756 242 A CB 0.166 19.026 19.000 -0.234 0.000 0.813 242 A HN 0.600 nan 8.150 nan 0.000 0.471 243 N N -1.483 117.153 118.700 -0.107 0.000 2.211 243 N HA 0.133 4.872 4.740 -0.001 0.000 0.216 243 N C 0.135 175.639 175.510 -0.010 0.000 1.240 243 N CA 0.035 53.058 53.050 -0.046 0.000 0.895 243 N CB 0.515 39.008 38.487 0.011 0.000 1.102 243 N HN 0.377 nan 8.380 nan 0.000 0.498 244 R N 0.130 120.613 120.500 -0.027 0.000 2.668 244 R HA 0.263 4.602 4.340 -0.001 0.000 0.272 244 R C -1.537 174.722 176.300 -0.067 0.000 1.019 244 R CA -0.616 55.480 56.100 -0.008 0.000 0.894 244 R CB 0.940 31.268 30.300 0.048 0.000 1.228 244 R HN -0.037 nan 8.270 nan 0.000 0.460 245 D N 1.195 121.551 120.400 -0.073 0.000 2.382 245 D HA 0.176 4.816 4.640 -0.001 0.000 0.240 245 D C -0.189 175.990 176.300 -0.203 0.000 1.146 245 D CA 0.595 54.452 54.000 -0.237 0.000 0.897 245 D CB 1.611 42.338 40.800 -0.121 0.000 1.197 245 D HN 0.475 nan 8.370 nan 0.000 0.432 246 T N -0.771 113.562 114.554 -0.368 0.000 2.843 246 T HA 0.557 4.907 4.350 -0.001 0.000 0.302 246 T C -1.577 172.972 174.700 -0.252 0.000 1.232 246 T CA -1.003 60.973 62.100 -0.207 0.000 1.009 246 T CB 1.102 69.886 68.868 -0.139 0.000 1.254 246 T HN 0.503 nan 8.240 nan 0.000 0.504 247 R N 2.030 122.434 120.500 -0.159 0.000 2.607 247 R HA 0.427 4.766 4.340 -0.001 0.000 0.278 247 R C -3.216 172.865 176.300 -0.365 0.000 1.637 247 R CA -1.845 54.174 56.100 -0.135 0.000 1.325 247 R CB 0.852 31.195 30.300 0.071 0.000 1.211 247 R HN 0.315 nan 8.270 nan 0.000 0.565 248 P HA 0.058 nan 4.420 nan 0.000 0.269 248 P C -1.070 175.527 177.300 -1.172 0.000 1.209 248 P CA 0.107 62.591 63.100 -1.027 0.000 0.776 248 P CB 0.493 31.454 31.700 -1.232 0.000 0.876 249 H N 1.518 120.075 119.070 -0.854 0.000 3.029 249 H HA 0.559 5.114 4.556 -0.001 0.000 0.358 249 H C -1.948 173.297 175.328 -0.137 0.000 1.129 249 H CA -0.837 54.920 56.048 -0.485 0.000 1.230 249 H CB 0.791 30.480 29.762 -0.121 0.000 1.827 249 H HN 0.166 nan 8.280 nan 0.000 0.530 250 L N 6.172 127.094 121.223 -0.501 0.000 2.280 250 L HA 0.450 4.789 4.340 -0.001 0.000 0.287 250 L C -0.935 175.672 176.870 -0.439 0.000 1.023 250 L CA -0.333 54.408 54.840 -0.165 0.000 0.819 250 L CB 0.365 42.391 42.059 -0.055 0.000 1.212 250 L HN 0.653 nan 8.230 nan 0.000 0.420 251 I N 6.321 126.860 120.570 -0.052 0.000 2.517 251 I HA 0.251 4.421 4.170 -0.001 0.000 0.285 251 I C 1.421 177.591 176.117 0.088 0.000 1.106 251 I CA 0.701 62.046 61.300 0.075 0.000 1.402 251 I CB 0.229 38.357 38.000 0.213 0.000 1.399 251 I HN 0.923 nan 8.210 nan 0.000 0.535 252 G N 4.211 113.005 108.800 -0.010 0.000 2.179 252 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.260 252 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.260 252 G C 0.307 175.242 174.900 0.059 0.000 0.977 252 G CA -0.071 45.032 45.100 0.006 0.000 0.641 252 G HN 1.016 nan 8.290 nan 0.000 0.533 253 G N -1.369 107.304 108.800 -0.212 0.000 3.105 253 G HA2 0.855 4.814 3.960 -0.001 0.000 0.277 253 G HA3 0.855 4.814 3.960 -0.001 0.000 0.277 253 G C -1.004 173.228 174.900 -1.114 0.000 1.375 253 G CA -1.040 43.697 45.100 -0.605 0.000 0.962 253 G HN 0.433 nan 8.290 nan 0.000 0.541 254 F N -1.666 117.743 119.950 -0.901 0.000 2.675 254 F HA 0.612 5.139 4.527 -0.001 0.000 0.324 254 F C 0.634 176.245 175.800 -0.315 0.000 1.106 254 F CA -0.747 57.039 58.000 -0.355 0.000 0.970 254 F CB 2.200 41.114 39.000 -0.145 0.000 1.385 254 F HN 0.618 nan 8.300 nan 0.000 0.489 255 G N 0.858 109.685 108.800 0.045 0.000 2.696 255 G HA2 0.226 4.185 3.960 -0.001 0.000 0.329 255 G HA3 0.226 4.185 3.960 -0.001 0.000 0.329 255 G C -0.002 174.768 174.900 -0.216 0.000 0.973 255 G CA -0.305 44.544 45.100 -0.418 0.000 1.257 255 G HN 0.557 nan 8.290 nan 0.000 0.456 256 D N 1.846 122.200 120.400 -0.077 0.000 2.104 256 D HA -0.069 4.571 4.640 -0.001 0.000 0.194 256 D C 0.026 175.964 176.300 -0.605 0.000 0.994 256 D CA 1.238 55.083 54.000 -0.259 0.000 0.830 256 D CB 0.213 40.927 40.800 -0.145 0.000 0.959 256 D HN 0.571 nan 8.370 nan 0.000 0.452 257 W N -0.453 120.715 121.300 -0.220 0.000 2.781 257 W HA 0.503 5.163 4.660 -0.000 0.000 0.333 257 W C -1.120 175.098 176.519 -0.501 0.000 1.047 257 W CA -0.728 56.387 57.345 -0.383 0.000 1.236 257 W CB 1.710 30.936 29.460 -0.390 0.000 1.394 257 W HN -0.455 nan 8.180 nan 0.000 0.466 258 V N 2.732 122.425 119.914 -0.369 0.000 2.709 258 V HA 0.396 4.516 4.120 -0.001 0.000 0.308 258 V C -0.896 174.990 176.094 -0.348 0.000 1.062 258 V CA -0.964 61.107 62.300 -0.382 0.000 0.901 258 V CB 2.078 33.592 31.823 -0.516 0.000 1.003 258 V HN 0.562 nan 8.190 nan 0.000 0.425 259 W N 4.044 125.341 121.300 -0.004 0.000 2.227 259 W HA 0.290 4.950 4.660 -0.000 0.000 0.308 259 W C 1.260 177.777 176.519 -0.003 0.000 0.882 259 W CA -0.360 57.003 57.345 0.029 0.000 1.707 259 W CB 0.888 30.389 29.460 0.067 0.000 1.782 259 W HN 0.979 nan 8.180 nan 0.000 0.385 260 E N -0.362 119.938 120.200 0.168 0.000 2.153 260 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 260 E C 1.625 178.315 176.600 0.150 0.000 0.988 260 E CA 1.994 58.516 56.400 0.203 0.000 0.811 260 E CB -0.257 29.605 29.700 0.270 0.000 0.746 260 E HN 0.160 nan 8.360 nan 0.000 0.466 261 T N -3.080 111.545 114.554 0.118 0.000 3.100 261 T HA 0.290 4.640 4.350 -0.001 0.000 0.253 261 T C 1.520 176.191 174.700 -0.049 0.000 1.118 261 T CA 0.204 62.334 62.100 0.050 0.000 1.058 261 T CB 0.239 69.141 68.868 0.057 0.000 0.953 261 T HN 0.471 nan 8.240 nan 0.000 0.515 262 G N 1.836 110.613 108.800 -0.038 0.000 2.176 262 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.252 262 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.252 262 G C -0.205 174.324 174.900 -0.620 0.000 1.024 262 G CA -0.168 44.777 45.100 -0.260 0.000 0.755 262 G HN 0.541 nan 8.290 nan 0.000 0.507 263 K N 0.076 120.258 120.400 -0.365 0.000 2.449 263 K HA 0.477 4.797 4.320 -0.001 0.000 0.257 263 K C 0.509 176.987 176.600 -0.205 0.000 0.989 263 K CA -1.155 54.892 56.287 -0.400 0.000 0.916 263 K CB 0.612 33.000 32.500 -0.187 0.000 1.136 263 K HN 0.008 nan 8.250 nan 0.000 0.439 264 F N 0.847 120.618 119.950 -0.298 0.000 2.546 264 F HA -0.078 4.448 4.527 -0.001 0.000 0.298 264 F C 1.970 177.742 175.800 -0.047 0.000 1.120 264 F CA 0.457 58.206 58.000 -0.417 0.000 1.456 264 F CB -0.672 38.001 39.000 -0.545 0.000 1.088 264 F HN 0.595 nan 8.300 nan 0.000 0.572 265 A N -0.739 122.182 122.820 0.168 0.000 2.119 265 A HA -0.031 4.289 4.320 -0.001 0.000 0.216 265 A C 1.174 178.865 177.584 0.178 0.000 1.152 265 A CA 0.296 52.423 52.037 0.151 0.000 0.708 265 A CB -0.549 18.514 19.000 0.105 0.000 0.805 265 A HN 0.172 nan 8.150 nan 0.000 0.460 266 N N 1.210 120.049 118.700 0.232 0.000 2.524 266 N HA 0.298 5.037 4.740 -0.001 0.000 0.283 266 N C -2.927 172.753 175.510 0.283 0.000 1.142 266 N CA -1.337 51.846 53.050 0.221 0.000 0.984 266 N CB 0.438 39.048 38.487 0.204 0.000 1.155 266 N HN 0.123 nan 8.380 nan 0.000 0.467 267 P HA 0.156 nan 4.420 nan 0.000 0.271 267 P C -2.422 174.826 177.300 -0.085 0.000 1.216 267 P CA -0.808 62.321 63.100 0.050 0.000 0.771 267 P CB -0.080 31.631 31.700 0.018 0.000 0.864 268 P HA 0.167 nan 4.420 nan 0.000 0.274 268 P C -0.415 176.786 177.300 -0.164 0.000 1.246 268 P CA -0.127 62.552 63.100 -0.703 0.000 0.795 268 P CB 0.952 31.829 31.700 -1.371 0.000 1.006 269 Q N 0.306 120.021 119.800 -0.141 0.000 2.226 269 Q HA 0.373 4.713 4.340 -0.001 0.000 0.256 269 Q C 0.324 176.262 176.000 -0.103 0.000 0.962 269 Q CA -0.698 55.081 55.803 -0.041 0.000 0.887 269 Q CB 1.752 30.457 28.738 -0.054 0.000 1.282 269 Q HN 0.465 nan 8.270 nan 0.000 0.449 270 R N 0.140 120.491 120.500 -0.248 0.000 2.828 270 R HA 0.416 4.755 4.340 -0.001 0.000 0.264 270 R C -0.766 175.307 176.300 -0.377 0.000 1.022 270 R CA -0.712 55.026 56.100 -0.604 0.000 1.021 270 R CB 0.863 30.492 30.300 -1.119 0.000 1.163 270 R HN 0.496 nan 8.270 nan 0.000 0.494 271 D N 0.098 120.254 120.400 -0.406 0.000 2.837 271 D HA -0.147 4.492 4.640 -0.001 0.000 0.230 271 D C -0.453 175.839 176.300 -0.013 0.000 1.152 271 D CA 0.898 54.743 54.000 -0.258 0.000 0.736 271 D CB -1.001 39.627 40.800 -0.287 0.000 1.084 271 D HN 0.439 nan 8.370 nan 0.000 0.429 272 L N 0.801 122.042 121.223 0.031 0.000 2.397 272 L HA 0.095 4.435 4.340 -0.001 0.000 0.271 272 L C 2.214 179.307 176.870 0.372 0.000 1.148 272 L CA -0.021 54.928 54.840 0.183 0.000 0.825 272 L CB 0.718 42.882 42.059 0.176 0.000 1.117 272 L HN 0.114 nan 8.230 nan 0.000 0.456 273 E N 0.799 121.198 120.200 0.332 0.000 2.060 273 E HA 0.009 4.358 4.350 -0.001 0.000 0.189 273 E C -0.189 176.644 176.600 0.388 0.000 0.974 273 E CA 0.555 57.142 56.400 0.311 0.000 0.808 273 E CB 0.272 30.096 29.700 0.207 0.000 0.768 273 E HN 0.580 nan 8.360 nan 0.000 0.453 274 T N 0.695 115.442 114.554 0.321 0.000 2.952 274 T HA 0.431 4.780 4.350 -0.001 0.000 0.305 274 T C -1.523 173.352 174.700 0.293 0.000 1.064 274 T CA -0.874 61.309 62.100 0.140 0.000 1.008 274 T CB 1.104 69.948 68.868 -0.040 0.000 1.078 274 T HN 0.383 nan 8.240 nan 0.000 0.459 275 W N 1.689 123.046 121.300 0.095 0.000 2.869 275 W HA 0.887 5.546 4.660 -0.001 0.000 0.345 275 W C -1.505 175.117 176.519 0.172 0.000 1.191 275 W CA -1.405 56.005 57.345 0.108 0.000 1.104 275 W CB 0.691 30.204 29.460 0.089 0.000 1.471 275 W HN 0.506 nan 8.180 nan 0.000 0.612 276 F N 2.358 122.425 119.950 0.195 0.000 2.539 276 F HA 0.539 5.065 4.527 -0.000 0.000 0.318 276 F C -1.169 174.675 175.800 0.073 0.000 1.135 276 F CA -1.807 56.223 58.000 0.051 0.000 0.915 276 F CB 1.047 40.074 39.000 0.045 0.000 1.176 276 F HN 0.131 nan 8.300 nan 0.000 0.440 277 I N 6.129 126.419 120.570 -0.467 0.000 2.328 277 I HA 0.357 4.526 4.170 -0.001 0.000 0.287 277 I C 0.072 175.808 176.117 -0.635 0.000 1.012 277 I CA -0.624 60.460 61.300 -0.361 0.000 1.195 277 I CB 1.182 39.049 38.000 -0.222 0.000 1.350 277 I HN 0.545 nan 8.210 nan 0.000 0.464 278 R N 3.446 123.698 120.500 -0.414 0.000 2.491 278 R HA 0.329 4.668 4.340 -0.001 0.000 0.283 278 R C 0.844 177.034 176.300 -0.183 0.000 1.072 278 R CA -0.208 55.706 56.100 -0.310 0.000 1.048 278 R CB 0.380 30.649 30.300 -0.051 0.000 0.983 278 R HN 0.815 nan 8.270 nan 0.000 0.450 279 G N 0.844 109.556 108.800 -0.148 0.000 2.224 279 G HA2 0.271 4.230 3.960 -0.001 0.000 0.239 279 G HA3 0.271 4.230 3.960 -0.001 0.000 0.239 279 G C 0.874 175.763 174.900 -0.018 0.000 1.240 279 G CA 0.278 45.333 45.100 -0.075 0.000 0.896 279 G HN 0.836 nan 8.290 nan 0.000 0.496 280 G N 0.233 109.032 108.800 -0.002 0.000 2.132 280 G HA2 0.123 4.083 3.960 -0.001 0.000 0.228 280 G HA3 0.123 4.083 3.960 -0.001 0.000 0.228 280 G C 0.364 175.375 174.900 0.185 0.000 1.000 280 G CA 0.752 45.929 45.100 0.128 0.000 0.693 280 G HN 2.254 nan 8.290 nan 0.000 0.515 281 S N -1.659 114.068 115.700 0.045 0.000 2.625 281 S HA 0.974 5.443 4.470 -0.001 0.000 0.271 281 S C -0.457 174.120 174.600 -0.037 0.000 1.161 281 S CA 0.252 58.475 58.200 0.038 0.000 0.820 281 S CB 2.034 65.241 63.200 0.012 0.000 1.137 281 S HN 2.014 nan 8.310 nan 0.000 0.470 282 A N 0.018 122.801 122.820 -0.061 0.000 2.386 282 A HA 0.977 5.296 4.320 -0.001 0.000 0.311 282 A C 0.133 177.669 177.584 -0.080 0.000 1.068 282 A CA -0.395 51.602 52.037 -0.067 0.000 0.743 282 A CB 1.271 20.215 19.000 -0.094 0.000 1.258 282 A HN 1.721 nan 8.150 nan 0.000 0.429 283 G N -0.723 108.086 108.800 0.016 0.000 2.730 283 G HA2 0.865 4.825 3.960 -0.001 0.000 0.289 283 G HA3 0.865 4.825 3.960 -0.001 0.000 0.289 283 G C -0.809 174.173 174.900 0.137 0.000 1.341 283 G CA -0.115 45.025 45.100 0.066 0.000 0.932 283 G HN 1.832 nan 8.290 nan 0.000 0.481 284 A N -1.155 121.783 122.820 0.196 0.000 2.520 284 A HA 0.953 5.272 4.320 -0.001 0.000 0.298 284 A C -0.523 177.208 177.584 0.245 0.000 1.051 284 A CA -0.007 52.172 52.037 0.238 0.000 0.690 284 A CB 1.655 20.817 19.000 0.270 0.000 1.281 284 A HN 2.204 nan 8.150 nan 0.000 0.402 285 A N 1.436 124.326 122.820 0.116 0.000 2.414 285 A HA 0.785 5.105 4.320 -0.001 0.000 0.306 285 A C -1.178 176.427 177.584 0.035 0.000 1.054 285 A CA -0.407 51.575 52.037 -0.092 0.000 0.724 285 A CB 1.010 19.706 19.000 -0.505 0.000 1.267 285 A HN 0.868 nan 8.150 nan 0.000 0.418 286 L N 1.727 122.987 121.223 0.061 0.000 2.317 286 L HA 0.601 4.941 4.340 -0.001 0.000 0.281 286 L C -1.083 175.835 176.870 0.079 0.000 1.024 286 L CA -0.683 54.216 54.840 0.098 0.000 0.810 286 L CB 1.684 43.862 42.059 0.198 0.000 1.240 286 L HN 0.775 nan 8.230 nan 0.000 0.427 287 Y N 1.124 121.345 120.300 -0.132 0.000 2.433 287 Y HA 0.397 4.946 4.550 -0.001 0.000 0.337 287 Y C -0.673 175.049 175.900 -0.296 0.000 1.026 287 Y CA -0.923 57.028 58.100 -0.250 0.000 1.037 287 Y CB 2.141 40.371 38.460 -0.384 0.000 1.245 287 Y HN 0.441 nan 8.280 nan 0.000 0.443 288 T N 7.456 121.477 114.554 -0.888 0.000 2.753 288 T HA 0.359 4.708 4.350 -0.001 0.000 0.297 288 T C -0.597 173.499 174.700 -1.005 0.000 0.981 288 T CA -0.220 61.474 62.100 -0.678 0.000 0.956 288 T CB -0.436 68.225 68.868 -0.345 0.000 0.936 288 T HN 0.356 nan 8.240 nan 0.000 0.463 289 F N 2.553 122.196 119.950 -0.511 0.000 2.572 289 F HA 0.194 4.720 4.527 -0.001 0.000 0.370 289 F C 1.606 177.313 175.800 -0.154 0.000 1.103 289 F CA 0.193 58.010 58.000 -0.306 0.000 1.286 289 F CB 0.714 39.652 39.000 -0.103 0.000 1.105 289 F HN 0.488 nan 8.300 nan 0.000 0.583 290 K N 0.685 121.164 120.400 0.133 0.000 2.450 290 K HA 0.168 4.488 4.320 -0.001 0.000 0.206 290 K C -0.285 176.365 176.600 0.084 0.000 1.148 290 K CA 0.088 56.418 56.287 0.071 0.000 1.014 290 K CB 0.627 33.139 32.500 0.019 0.000 0.966 290 K HN 0.492 nan 8.250 nan 0.000 0.566 291 Q N 0.711 120.648 119.800 0.229 0.000 2.359 291 Q HA 0.355 4.694 4.340 -0.001 0.000 0.274 291 Q C -2.748 173.485 176.000 0.387 0.000 1.074 291 Q CA -2.080 53.821 55.803 0.164 0.000 0.810 291 Q CB 2.323 31.084 28.738 0.039 0.000 1.342 291 Q HN -0.019 nan 8.270 nan 0.000 0.427 292 P HA 0.567 nan 4.420 nan 0.000 0.278 292 P C -0.025 177.481 177.300 0.344 0.000 1.266 292 P CA 0.225 63.516 63.100 0.318 0.000 0.807 292 P CB 1.248 33.103 31.700 0.258 0.000 1.094 293 G N -1.350 107.596 108.800 0.243 0.000 2.331 293 G HA2 0.032 3.992 3.960 -0.001 0.000 0.402 293 G HA3 0.032 3.992 3.960 -0.001 0.000 0.402 293 G C -1.637 173.348 174.900 0.141 0.000 1.275 293 G CA -0.626 44.556 45.100 0.136 0.000 1.003 293 G HN 0.413 nan 8.290 nan 0.000 0.500 294 V N 1.375 121.308 119.914 0.031 0.000 2.333 294 V HA 0.573 4.693 4.120 -0.001 0.000 0.274 294 V C -0.464 175.653 176.094 0.037 0.000 1.028 294 V CA -0.501 61.827 62.300 0.047 0.000 0.851 294 V CB 0.416 32.197 31.823 -0.070 0.000 1.000 294 V HN 0.568 nan 8.190 nan 0.000 0.456 295 Y N 2.478 122.828 120.300 0.082 0.000 2.403 295 Y HA 0.741 5.290 4.550 -0.001 0.000 0.323 295 Y C 0.565 176.575 175.900 0.183 0.000 1.226 295 Y CA -0.727 57.465 58.100 0.154 0.000 1.235 295 Y CB 1.496 40.108 38.460 0.254 0.000 1.248 295 Y HN 0.655 nan 8.280 nan 0.000 0.489 296 A N 1.583 124.620 122.820 0.362 0.000 2.337 296 A HA 0.602 4.922 4.320 -0.001 0.000 0.329 296 A C -2.112 175.696 177.584 0.372 0.000 1.146 296 A CA -0.575 51.684 52.037 0.369 0.000 0.800 296 A CB 0.488 19.656 19.000 0.280 0.000 1.220 296 A HN 0.666 nan 8.150 nan 0.000 0.472 297 Y N 3.344 123.780 120.300 0.226 0.000 2.326 297 Y HA 0.591 5.140 4.550 -0.001 0.000 0.331 297 Y C -1.166 174.901 175.900 0.278 0.000 0.962 297 Y CA -1.347 56.879 58.100 0.210 0.000 1.167 297 Y CB 1.225 39.816 38.460 0.218 0.000 1.148 297 Y HN 0.802 nan 8.280 nan 0.000 0.463 298 L N 2.892 123.969 121.223 -0.243 0.000 2.568 298 L HA 0.574 4.913 4.340 -0.001 0.000 0.257 298 L C -1.202 175.546 176.870 -0.205 0.000 1.024 298 L CA -1.315 53.416 54.840 -0.181 0.000 0.854 298 L CB 1.155 43.050 42.059 -0.274 0.000 1.460 298 L HN 0.564 nan 8.230 nan 0.000 0.409 299 N N 0.560 119.179 118.700 -0.136 0.000 2.431 299 N HA 0.031 4.771 4.740 -0.001 0.000 0.265 299 N C 0.070 175.509 175.510 -0.119 0.000 1.184 299 N CA 0.249 53.227 53.050 -0.121 0.000 0.943 299 N CB 0.185 38.627 38.487 -0.075 0.000 1.080 299 N HN 0.803 nan 8.380 nan 0.000 0.477 300 H N 3.286 122.262 119.070 -0.157 0.000 2.592 300 H HA 0.064 4.620 4.556 -0.001 0.000 0.291 300 H C -0.298 174.976 175.328 -0.090 0.000 1.052 300 H CA -0.027 55.937 56.048 -0.141 0.000 1.175 300 H CB -0.208 29.417 29.762 -0.229 0.000 1.378 300 H HN 0.529 nan 8.280 nan 0.000 0.576 301 N N 1.582 120.304 118.700 0.038 0.000 2.415 301 N HA -0.020 4.719 4.740 -0.001 0.000 0.250 301 N C 1.117 176.614 175.510 -0.021 0.000 1.127 301 N CA -0.145 52.922 53.050 0.028 0.000 0.945 301 N CB 0.383 38.879 38.487 0.016 0.000 1.196 301 N HN 0.376 nan 8.380 nan 0.000 0.499 302 L N 3.768 124.983 121.223 -0.013 0.000 2.275 302 L HA -0.109 4.230 4.340 -0.001 0.000 0.215 302 L C 1.976 178.904 176.870 0.097 0.000 1.119 302 L CA 0.745 55.603 54.840 0.031 0.000 0.790 302 L CB -0.128 41.949 42.059 0.030 0.000 0.919 302 L HN 0.567 nan 8.230 nan 0.000 0.443 303 I N -0.173 120.417 120.570 0.034 0.000 2.179 303 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 303 I C 2.445 178.555 176.117 -0.013 0.000 1.088 303 I CA 1.363 62.676 61.300 0.021 0.000 1.357 303 I CB -0.320 37.681 38.000 0.001 0.000 1.051 303 I HN 0.257 nan 8.210 nan 0.000 0.409 304 E N 1.006 121.182 120.200 -0.040 0.000 2.110 304 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 304 E C 2.303 178.811 176.600 -0.153 0.000 0.988 304 E CA 1.355 57.706 56.400 -0.081 0.000 0.804 304 E CB -0.170 29.490 29.700 -0.066 0.000 0.745 304 E HN 0.546 nan 8.360 nan 0.000 0.458 305 A N 0.773 123.477 122.820 -0.194 0.000 1.832 305 A HA -0.109 4.210 4.320 -0.001 0.000 0.214 305 A C 1.865 179.206 177.584 -0.404 0.000 1.204 305 A CA 1.091 52.890 52.037 -0.396 0.000 0.606 305 A CB -0.717 17.965 19.000 -0.529 0.000 0.849 305 A HN 0.151 nan 8.150 nan 0.000 0.445 306 F N -0.201 119.661 119.950 -0.146 0.000 2.270 306 F HA 0.031 4.557 4.527 -0.001 0.000 0.295 306 F C 2.550 178.292 175.800 -0.097 0.000 1.087 306 F CA 1.210 59.142 58.000 -0.113 0.000 1.365 306 F CB 0.046 38.990 39.000 -0.094 0.000 1.056 306 F HN 0.153 nan 8.300 nan 0.000 0.506 307 E N -0.002 120.242 120.200 0.073 0.000 2.140 307 E HA 0.062 4.411 4.350 -0.001 0.000 0.191 307 E C 2.224 178.792 176.600 -0.053 0.000 0.973 307 E CA 0.818 57.223 56.400 0.009 0.000 0.829 307 E CB -0.122 29.575 29.700 -0.004 0.000 0.781 307 E HN 0.366 nan 8.360 nan 0.000 0.466 308 L N -1.263 119.909 121.223 -0.085 0.000 2.513 308 L HA 0.256 4.596 4.340 -0.001 0.000 0.222 308 L C 1.429 178.229 176.870 -0.117 0.000 1.096 308 L CA 0.647 55.415 54.840 -0.119 0.000 0.857 308 L CB 0.371 42.360 42.059 -0.116 0.000 1.026 308 L HN 0.252 nan 8.230 nan 0.000 0.469 309 G N -0.048 108.650 108.800 -0.169 0.000 2.260 309 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.179 309 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.179 309 G C 0.486 175.137 174.900 -0.415 0.000 1.002 309 G CA -0.149 44.820 45.100 -0.218 0.000 0.677 309 G HN 0.290 nan 8.290 nan 0.000 0.486 310 A N 0.394 122.912 122.820 -0.503 0.000 3.037 310 A HA 0.858 5.178 4.320 -0.001 0.000 0.272 310 A C 0.685 177.493 177.584 -1.293 0.000 1.723 310 A CA 1.330 52.819 52.037 -0.914 0.000 1.413 310 A CB -0.887 17.840 19.000 -0.455 0.000 1.112 310 A HN 2.130 nan 8.150 nan 0.000 0.606 311 A N 0.287 122.315 122.820 -1.320 0.000 2.555 311 A HA 0.762 5.081 4.320 -0.001 0.000 0.297 311 A C -0.108 177.236 177.584 -0.400 0.000 1.060 311 A CA 0.104 51.677 52.037 -0.773 0.000 0.710 311 A CB 0.723 19.329 19.000 -0.657 0.000 1.282 311 A HN 1.531 nan 8.150 nan 0.000 0.399 312 G N -0.119 108.697 108.800 0.026 0.000 2.818 312 G HA2 0.718 4.677 3.960 -0.001 0.000 0.286 312 G HA3 0.718 4.677 3.960 -0.001 0.000 0.286 312 G C -1.161 173.799 174.900 0.099 0.000 1.364 312 G CA -0.580 44.557 45.100 0.061 0.000 0.938 312 G HN 0.864 nan 8.290 nan 0.000 0.490 313 H N -1.415 117.736 119.070 0.135 0.000 2.679 313 H HA 0.582 5.137 4.556 -0.001 0.000 0.367 313 H C -0.689 174.698 175.328 0.098 0.000 1.162 313 H CA -0.781 55.346 56.048 0.131 0.000 1.181 313 H CB 2.762 32.578 29.762 0.089 0.000 1.693 313 H HN 0.204 nan 8.280 nan 0.000 0.538 314 I N 2.501 123.235 120.570 0.274 0.000 2.439 314 I HA 0.226 4.396 4.170 -0.001 0.000 0.285 314 I C -0.689 175.494 176.117 0.110 0.000 1.021 314 I CA -0.773 60.599 61.300 0.119 0.000 1.091 314 I CB 1.550 39.601 38.000 0.085 0.000 1.242 314 I HN 0.353 nan 8.210 nan 0.000 0.439 315 K N 6.063 126.488 120.400 0.042 0.000 2.253 315 K HA 0.541 4.861 4.320 -0.001 0.000 0.277 315 K C -0.865 175.719 176.600 -0.026 0.000 1.053 315 K CA -0.559 55.753 56.287 0.042 0.000 0.892 315 K CB 2.173 34.697 32.500 0.041 0.000 1.102 315 K HN 0.308 nan 8.250 nan 0.000 0.469 316 V N 3.822 123.735 119.914 -0.001 0.000 2.384 316 V HA 0.175 4.295 4.120 -0.001 0.000 0.287 316 V C 0.011 176.119 176.094 0.022 0.000 1.020 316 V CA -0.942 61.301 62.300 -0.094 0.000 0.850 316 V CB 1.516 33.203 31.823 -0.228 0.000 0.987 316 V HN 0.638 nan 8.190 nan 0.000 0.436 317 E N 2.627 122.832 120.200 0.008 0.000 2.283 317 E HA 0.828 5.177 4.350 -0.001 0.000 0.267 317 E C 0.478 177.118 176.600 0.066 0.000 1.045 317 E CA 0.127 56.556 56.400 0.048 0.000 0.884 317 E CB 2.019 31.742 29.700 0.038 0.000 1.106 317 E HN 1.019 nan 8.360 nan 0.000 0.408 318 G N 0.745 109.596 108.800 0.085 0.000 2.325 318 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.285 318 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.285 318 G C -1.227 173.745 174.900 0.119 0.000 1.303 318 G CA -0.893 44.262 45.100 0.091 0.000 0.970 318 G HN 0.385 nan 8.290 nan 0.000 0.490 319 K N 0.276 120.743 120.400 0.111 0.000 2.201 319 K HA 0.320 4.639 4.320 -0.001 0.000 0.278 319 K C -0.039 176.659 176.600 0.164 0.000 1.027 319 K CA -0.773 55.594 56.287 0.133 0.000 0.909 319 K CB 0.802 33.355 32.500 0.088 0.000 1.062 319 K HN 0.576 nan 8.250 nan 0.000 0.465 320 W N 5.058 126.392 121.300 0.057 0.000 2.216 320 W HA 0.037 4.696 4.660 -0.001 0.000 0.326 320 W C -0.545 176.010 176.519 0.059 0.000 1.319 320 W CA 0.008 57.389 57.345 0.061 0.000 1.213 320 W CB 0.671 30.158 29.460 0.045 0.000 1.171 320 W HN 0.576 nan 8.180 nan 0.000 0.557 321 N N 4.557 122.764 118.700 -0.823 0.000 2.558 321 N HA 0.039 4.778 4.740 -0.001 0.000 0.242 321 N C 0.253 175.469 175.510 -0.490 0.000 0.979 321 N CA -0.162 52.609 53.050 -0.464 0.000 0.931 321 N CB 0.572 38.863 38.487 -0.328 0.000 1.122 321 N HN 0.305 nan 8.380 nan 0.000 0.508 322 D N 1.497 121.856 120.400 -0.068 0.000 2.264 322 D HA -0.141 4.498 4.640 -0.001 0.000 0.208 322 D C 0.938 177.272 176.300 0.056 0.000 0.966 322 D CA 0.821 54.910 54.000 0.149 0.000 0.864 322 D CB 0.286 41.223 40.800 0.227 0.000 0.933 322 D HN 0.668 nan 8.370 nan 0.000 0.499 323 D N -0.420 119.976 120.400 -0.007 0.000 2.178 323 D HA -0.059 4.580 4.640 -0.001 0.000 0.202 323 D C 2.087 178.376 176.300 -0.018 0.000 0.974 323 D CA 0.614 54.612 54.000 -0.003 0.000 0.841 323 D CB 0.068 40.862 40.800 -0.011 0.000 0.953 323 D HN 0.142 nan 8.370 nan 0.000 0.478 324 L N -0.979 120.198 121.223 -0.077 0.000 2.095 324 L HA 0.133 4.473 4.340 -0.001 0.000 0.204 324 L C 1.043 177.910 176.870 -0.004 0.000 1.080 324 L CA 0.429 55.234 54.840 -0.059 0.000 0.759 324 L CB -0.006 41.984 42.059 -0.114 0.000 0.914 324 L HN 0.155 nan 8.230 nan 0.000 0.439 325 M N -0.448 119.154 119.600 0.004 0.000 2.322 325 M HA 0.330 4.809 4.480 -0.001 0.000 0.285 325 M C -1.608 174.917 176.300 0.376 0.000 1.119 325 M CA -0.510 54.904 55.300 0.190 0.000 0.953 325 M CB 2.183 34.957 32.600 0.291 0.000 1.701 325 M HN -0.219 nan 8.290 nan 0.000 0.479 326 K N 2.993 123.564 120.400 0.285 0.000 2.498 326 K HA 0.327 4.646 4.320 -0.001 0.000 0.254 326 K C -1.607 175.086 176.600 0.154 0.000 0.933 326 K CA -0.572 55.876 56.287 0.268 0.000 0.806 326 K CB 2.523 35.136 32.500 0.189 0.000 1.301 326 K HN 0.828 nan 8.250 nan 0.000 0.432 327 Q N 5.483 125.339 119.800 0.093 0.000 2.324 327 Q HA 0.104 4.443 4.340 -0.001 0.000 0.257 327 Q C 0.645 176.667 176.000 0.036 0.000 1.080 327 Q CA -0.346 55.479 55.803 0.037 0.000 0.907 327 Q CB 0.577 29.303 28.738 -0.020 0.000 1.274 327 Q HN 0.625 nan 8.270 nan 0.000 0.434 328 I N 2.467 123.060 120.570 0.039 0.000 2.333 328 I HA -0.045 4.124 4.170 -0.001 0.000 0.246 328 I C 0.212 176.340 176.117 0.019 0.000 1.106 328 I CA 1.207 62.526 61.300 0.033 0.000 1.411 328 I CB -0.348 37.672 38.000 0.034 0.000 1.082 328 I HN 0.452 nan 8.210 nan 0.000 0.420 329 K N 0.572 120.980 120.400 0.013 0.000 2.541 329 K HA 0.602 4.922 4.320 -0.001 0.000 0.250 329 K C -0.705 175.894 176.600 -0.003 0.000 0.950 329 K CA -0.301 55.989 56.287 0.004 0.000 0.805 329 K CB 2.054 34.557 32.500 0.006 0.000 1.166 329 K HN 0.038 nan 8.250 nan 0.000 0.430 330 A N 3.561 126.374 122.820 -0.010 0.000 2.313 330 A HA 0.549 4.868 4.320 -0.001 0.000 0.261 330 A C -2.014 175.561 177.584 -0.015 0.000 1.090 330 A CA -1.064 50.962 52.037 -0.018 0.000 0.807 330 A CB -0.533 18.451 19.000 -0.026 0.000 1.055 330 A HN 0.520 nan 8.150 nan 0.000 0.492 331 P HA 0.352 nan 4.420 nan 0.000 0.261 331 P C -0.380 176.911 177.300 -0.014 0.000 1.183 331 P CA 1.034 64.124 63.100 -0.016 0.000 0.761 331 P CB 0.543 32.231 31.700 -0.020 0.000 0.785 332 A N 4.083 126.896 122.820 -0.011 0.000 2.601 332 A HA 0.645 4.964 4.320 -0.001 0.000 0.291 332 A C -2.763 174.817 177.584 -0.008 0.000 1.075 332 A CA -1.196 50.836 52.037 -0.010 0.000 0.671 332 A CB -0.400 18.595 19.000 -0.008 0.000 1.277 332 A HN 0.348 nan 8.150 nan 0.000 0.417 333 P HA 0.285 nan 4.420 nan 0.000 0.265 333 P C -0.543 176.754 177.300 -0.005 0.000 1.187 333 P CA 0.224 63.320 63.100 -0.006 0.000 0.766 333 P CB 0.106 31.802 31.700 -0.006 0.000 0.820 334 I N 5.040 125.607 120.570 -0.005 0.000 2.618 334 I HA 0.055 4.224 4.170 -0.001 0.000 0.284 334 I C -1.584 174.531 176.117 -0.003 0.000 1.146 334 I CA -1.636 59.662 61.300 -0.004 0.000 1.425 334 I CB 0.123 38.120 38.000 -0.004 0.000 1.383 334 I HN 0.283 nan 8.210 nan 0.000 0.562 335 P HA 0.197 nan 4.420 nan 0.000 0.266 335 P C -0.773 176.526 177.300 -0.002 0.000 1.215 335 P CA 0.088 63.187 63.100 -0.001 0.000 0.763 335 P CB 0.438 32.137 31.700 -0.000 0.000 0.806 336 R N 0.000 120.499 120.500 -0.002 0.000 2.786 336 R HA 0.000 4.339 4.340 -0.001 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 -0.003 0.000 0.687 336 R HN 0.000 nan 8.270 nan 0.000 0.535