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 2fky_1_A DATA FIRST_RESID 18 DATA SEQUENCE NIQVVVRCRP FNLAERKASA HSIVECDPVR KEVSVRTGGL ADKSSRKTYT DATA SEQUENCE FDMVFGASTK QIDVYRSVVC PILDEVIMGY NCTIFAYGQT GTGKTFTMEG DATA SEQUENCE ERSPNEEYTW EEDPLAGIIP RTLHQIFEKL TDNGTEFSVK VSLLEIYNEE DATA SEQUENCE LFDLLNPSSD VSERLQMFDD PRNKRGVIIK GLEEITVHNK DEVYQILEKG DATA SEQUENCE AAKRTTAATL MNAYSSRSHS VFSVTIHMKE TTIDGEELVK IGKLNLVDLA DATA SEQUENCE GSENXXXXXX XXXXXXXXXN INQSLLTLGR VITALVERTP HVPYRESKLT DATA SEQUENCE RILQDSLGGR TRTSIIATIS PASLNLEETL STLEYAHRAK NILNK 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.505 175.510 -0.009 0.000 1.280 18 N CA 0.000 53.038 53.050 -0.021 0.000 0.885 18 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 19 I N 2.975 123.542 120.570 -0.004 0.000 2.662 19 I HA 0.002 4.172 4.170 0.000 0.000 0.285 19 I C 0.087 176.221 176.117 0.027 0.000 1.161 19 I CA 0.479 61.791 61.300 0.019 0.000 1.415 19 I CB 0.636 38.649 38.000 0.022 0.000 1.385 19 I HN 0.293 nan 8.210 nan 0.000 0.552 20 Q N 5.428 125.255 119.800 0.045 0.000 2.286 20 Q HA 0.405 4.745 4.340 0.000 0.000 0.257 20 Q C -0.971 175.083 176.000 0.091 0.000 0.941 20 Q CA -0.410 55.429 55.803 0.060 0.000 0.912 20 Q CB 2.020 30.790 28.738 0.053 0.000 1.192 20 Q HN 0.417 nan 8.270 nan 0.000 0.410 21 V N 3.352 123.338 119.914 0.121 0.000 2.444 21 V HA 0.450 4.570 4.120 0.000 0.000 0.294 21 V C -0.274 175.909 176.094 0.148 0.000 1.022 21 V CA -0.796 61.593 62.300 0.149 0.000 0.850 21 V CB 1.601 33.559 31.823 0.224 0.000 0.992 21 V HN 0.616 nan 8.190 nan 0.000 0.426 22 V N 3.475 123.435 119.914 0.077 0.000 2.864 22 V HA 0.882 5.002 4.120 0.000 0.000 0.314 22 V C -0.669 175.376 176.094 -0.083 0.000 1.073 22 V CA -0.673 61.658 62.300 0.052 0.000 0.956 22 V CB 2.120 34.060 31.823 0.195 0.000 1.023 22 V HN 0.481 nan 8.190 nan 0.000 0.435 23 V N 4.180 123.994 119.914 -0.167 0.000 2.555 23 V HA 0.661 4.782 4.120 0.000 0.000 0.302 23 V C -0.043 176.059 176.094 0.014 0.000 1.038 23 V CA -0.642 61.522 62.300 -0.225 0.000 0.887 23 V CB 1.754 33.263 31.823 -0.523 0.000 0.991 23 V HN 1.057 nan 8.190 nan 0.000 0.434 24 R N 3.167 123.685 120.500 0.030 0.000 2.435 24 R HA 0.525 4.865 4.340 0.000 0.000 0.308 24 R C -1.051 175.260 176.300 0.019 0.000 0.975 24 R CA -0.327 55.828 56.100 0.092 0.000 0.867 24 R CB 1.276 31.630 30.300 0.089 0.000 1.171 24 R HN 0.804 nan 8.270 nan 0.000 0.470 25 C N 5.375 124.682 119.300 0.013 0.000 2.388 25 C HA 0.497 4.957 4.460 0.000 0.000 0.362 25 C C 0.497 175.448 174.990 -0.065 0.000 1.266 25 C CA -0.589 58.402 59.018 -0.045 0.000 2.028 25 C CB 0.079 27.785 27.740 -0.057 0.000 2.440 25 C HN 0.987 nan 8.230 nan 0.000 0.547 26 R N 6.907 127.338 120.500 -0.116 0.000 2.532 26 R HA 0.738 5.078 4.340 0.000 0.000 0.272 26 R C -2.638 173.540 176.300 -0.204 0.000 1.032 26 R CA -1.057 54.951 56.100 -0.153 0.000 1.089 26 R CB 0.409 30.602 30.300 -0.178 0.000 1.098 26 R HN 0.533 nan 8.270 nan 0.000 0.526 27 P HA 0.120 nan 4.420 nan 0.000 0.278 27 P C -0.802 176.395 177.300 -0.171 0.000 1.266 27 P CA -0.534 62.460 63.100 -0.178 0.000 0.807 27 P CB 0.534 32.188 31.700 -0.076 0.000 1.094 28 F N 0.772 120.691 119.950 -0.051 0.000 2.506 28 F HA 0.019 4.546 4.527 0.000 0.000 0.351 28 F C 1.778 177.542 175.800 -0.061 0.000 1.136 28 F CA 0.205 58.172 58.000 -0.054 0.000 1.298 28 F CB 0.043 39.017 39.000 -0.044 0.000 1.145 28 F HN 0.381 nan 8.300 nan 0.000 0.593 29 N N 1.664 120.456 118.700 0.154 0.000 2.431 29 N HA 0.180 4.920 4.740 0.000 0.000 0.289 29 N C 0.652 176.191 175.510 0.049 0.000 1.277 29 N CA -0.650 52.432 53.050 0.054 0.000 0.972 29 N CB 0.217 38.716 38.487 0.020 0.000 1.143 29 N HN 0.678 nan 8.380 nan 0.000 0.578 30 L N -1.477 119.757 121.223 0.018 0.000 2.056 30 L HA 0.047 4.388 4.340 0.000 0.000 0.207 30 L C 2.099 178.966 176.870 -0.006 0.000 1.078 30 L CA 1.478 56.322 54.840 0.006 0.000 0.749 30 L CB -0.637 41.423 42.059 0.003 0.000 0.901 30 L HN 0.753 nan 8.230 nan 0.000 0.433 31 A N -0.756 122.062 122.820 -0.004 0.000 2.121 31 A HA -0.188 4.132 4.320 0.000 0.000 0.218 31 A C 2.008 179.573 177.584 -0.032 0.000 1.154 31 A CA 1.636 53.665 52.037 -0.014 0.000 0.679 31 A CB -0.401 18.595 19.000 -0.007 0.000 0.795 31 A HN 0.630 nan 8.150 nan 0.000 0.458 32 E N -1.146 119.039 120.200 -0.026 0.000 2.340 32 E HA 0.002 4.352 4.350 0.000 0.000 0.194 32 E C 2.092 178.565 176.600 -0.212 0.000 0.996 32 E CA -0.086 56.260 56.400 -0.091 0.000 0.869 32 E CB 0.092 29.823 29.700 0.052 0.000 0.835 32 E HN 0.327 nan 8.360 nan 0.000 0.493 33 R N 1.388 121.815 120.500 -0.121 0.000 2.062 33 R HA -0.081 4.259 4.340 0.000 0.000 0.229 33 R C 2.267 178.501 176.300 -0.110 0.000 1.128 33 R CA 1.276 57.299 56.100 -0.128 0.000 0.960 33 R CB -0.453 29.819 30.300 -0.048 0.000 0.855 33 R HN 0.200 nan 8.270 nan 0.000 0.432 34 K N 0.458 120.814 120.400 -0.073 0.000 2.147 34 K HA 0.020 4.340 4.320 0.000 0.000 0.205 34 K C 1.673 178.232 176.600 -0.067 0.000 1.049 34 K CA 1.613 57.866 56.287 -0.056 0.000 0.936 34 K CB -0.161 32.317 32.500 -0.037 0.000 0.722 34 K HN 0.020 nan 8.250 nan 0.000 0.446 35 A N 1.681 124.448 122.820 -0.088 0.000 2.259 35 A HA 0.071 4.391 4.320 0.000 0.000 0.208 35 A C 0.541 178.054 177.584 -0.118 0.000 1.201 35 A CA 0.378 52.362 52.037 -0.088 0.000 0.824 35 A CB -0.589 18.359 19.000 -0.087 0.000 0.838 35 A HN 0.541 nan 8.150 nan 0.000 0.485 36 S N -2.129 113.484 115.700 -0.144 0.000 3.405 36 S HA -0.072 4.398 4.470 0.000 0.000 0.373 36 S C 0.254 174.722 174.600 -0.220 0.000 0.939 36 S CA 0.152 58.256 58.200 -0.160 0.000 1.295 36 S CB -2.598 60.552 63.200 -0.083 0.000 0.919 36 S HN 1.958 nan 8.310 nan 0.000 0.535 37 A N 1.932 124.494 122.820 -0.429 0.000 2.401 37 A HA 0.612 4.932 4.320 0.000 0.000 0.259 37 A C 0.381 177.616 177.584 -0.582 0.000 1.103 37 A CA -0.214 51.475 52.037 -0.580 0.000 0.789 37 A CB 0.031 18.551 19.000 -0.799 0.000 1.035 37 A HN 1.252 nan 8.150 nan 0.000 0.491 38 H N 0.486 119.462 119.070 -0.158 0.000 2.473 38 H HA 0.622 5.178 4.556 0.000 0.000 0.327 38 H C 0.055 175.553 175.328 0.284 0.000 1.105 38 H CA -0.156 55.906 56.048 0.023 0.000 1.280 38 H CB 1.079 30.858 29.762 0.029 0.000 1.450 38 H HN 0.375 nan 8.280 nan 0.000 0.492 39 S N 2.715 118.724 115.700 0.514 0.000 2.489 39 S HA 0.159 4.629 4.470 0.000 0.000 0.277 39 S C 1.098 175.868 174.600 0.284 0.000 1.230 39 S CA -0.833 57.632 58.200 0.442 0.000 1.053 39 S CB -0.304 63.058 63.200 0.270 0.000 0.955 39 S HN 0.756 nan 8.310 nan 0.000 0.488 40 I N 3.045 123.741 120.570 0.209 0.000 3.812 40 I HA 0.424 4.594 4.170 0.000 0.000 0.320 40 I C -0.608 175.570 176.117 0.101 0.000 1.276 40 I CA -0.279 61.124 61.300 0.171 0.000 1.164 40 I CB 0.189 38.286 38.000 0.162 0.000 1.009 40 I HN 0.222 nan 8.210 nan 0.000 0.431 41 V N 1.351 121.305 119.914 0.067 0.000 2.680 41 V HA 0.498 4.618 4.120 0.000 0.000 0.309 41 V C -0.501 175.618 176.094 0.041 0.000 1.052 41 V CA -0.478 61.847 62.300 0.042 0.000 0.908 41 V CB 2.041 33.861 31.823 -0.006 0.000 1.001 41 V HN 0.264 nan 8.190 nan 0.000 0.431 42 E N 2.002 122.231 120.200 0.050 0.000 2.275 42 E HA 0.550 4.900 4.350 0.000 0.000 0.270 42 E C -1.671 174.958 176.600 0.047 0.000 0.882 42 E CA -0.498 55.929 56.400 0.046 0.000 0.758 42 E CB 2.178 31.907 29.700 0.050 0.000 1.195 42 E HN 0.676 nan 8.360 nan 0.000 0.419 43 C N 1.491 120.813 119.300 0.037 0.000 2.411 43 C HA 0.491 4.951 4.460 0.000 0.000 0.330 43 C C -0.357 174.649 174.990 0.026 0.000 1.224 43 C CA -0.668 58.371 59.018 0.035 0.000 1.770 43 C CB 0.937 28.693 27.740 0.025 0.000 2.297 43 C HN 0.691 nan 8.230 nan 0.000 0.507 44 D N 1.875 122.288 120.400 0.022 0.000 2.400 44 D HA 0.286 4.926 4.640 0.000 0.000 0.272 44 D C -1.887 174.406 176.300 -0.011 0.000 1.220 44 D CA -1.442 52.565 54.000 0.010 0.000 0.897 44 D CB 1.301 42.112 40.800 0.017 0.000 1.134 44 D HN 0.139 nan 8.370 nan 0.000 0.507 45 P HA -0.165 nan 4.420 nan 0.000 0.216 45 P C 1.645 178.904 177.300 -0.067 0.000 1.153 45 P CA 0.465 63.510 63.100 -0.092 0.000 0.858 45 P CB 0.508 32.146 31.700 -0.103 0.000 0.789 46 V N -0.300 119.593 119.914 -0.034 0.000 2.568 46 V HA -0.208 3.912 4.120 0.000 0.000 0.253 46 V C 1.805 177.889 176.094 -0.017 0.000 1.072 46 V CA 1.893 64.179 62.300 -0.023 0.000 1.084 46 V CB -0.683 31.135 31.823 -0.009 0.000 0.676 46 V HN 0.059 nan 8.190 nan 0.000 0.469 47 R N -0.730 119.763 120.500 -0.011 0.000 2.362 47 R HA 0.242 4.582 4.340 0.000 0.000 0.227 47 R C 0.523 176.827 176.300 0.007 0.000 0.905 47 R CA -0.137 55.961 56.100 -0.002 0.000 1.067 47 R CB 0.135 30.437 30.300 0.003 0.000 1.078 47 R HN 0.406 nan 8.270 nan 0.000 0.516 48 K N 1.569 121.967 120.400 -0.002 0.000 3.077 48 K HA -0.243 4.077 4.320 0.000 0.000 0.264 48 K C -0.427 176.228 176.600 0.092 0.000 1.008 48 K CA 0.962 57.262 56.287 0.023 0.000 0.740 48 K CB -1.102 31.416 32.500 0.029 0.000 1.273 48 K HN 0.394 nan 8.250 nan 0.000 0.477 49 E N 0.644 120.892 120.200 0.081 0.000 2.288 49 E HA 0.562 4.912 4.350 0.000 0.000 0.268 49 E C -1.542 175.144 176.600 0.143 0.000 0.885 49 E CA -0.938 55.532 56.400 0.118 0.000 0.767 49 E CB 2.342 32.076 29.700 0.057 0.000 1.220 49 E HN 0.036 nan 8.360 nan 0.000 0.427 50 V N 2.561 122.605 119.914 0.218 0.000 2.638 50 V HA 0.548 4.668 4.120 0.000 0.000 0.306 50 V C -1.347 174.873 176.094 0.210 0.000 1.052 50 V CA -0.291 62.128 62.300 0.199 0.000 0.885 50 V CB 1.954 33.910 31.823 0.222 0.000 0.999 50 V HN 0.623 nan 8.190 nan 0.000 0.424 51 S N 4.954 120.738 115.700 0.139 0.000 2.502 51 S HA 0.840 5.310 4.470 0.000 0.000 0.304 51 S C -1.144 173.527 174.600 0.118 0.000 1.097 51 S CA -0.485 57.785 58.200 0.117 0.000 1.045 51 S CB 1.589 64.826 63.200 0.062 0.000 1.019 51 S HN 0.819 nan 8.310 nan 0.000 0.481 52 V N 5.397 125.392 119.914 0.135 0.000 2.495 52 V HA 0.533 4.653 4.120 0.000 0.000 0.298 52 V C 0.256 176.405 176.094 0.092 0.000 1.031 52 V CA -0.996 61.376 62.300 0.121 0.000 0.871 52 V CB 1.556 33.474 31.823 0.158 0.000 0.988 52 V HN 0.894 nan 8.190 nan 0.000 0.432 53 R N 2.276 122.826 120.500 0.083 0.000 2.296 53 R HA 0.256 4.596 4.340 0.000 0.000 0.323 53 R C 1.059 177.402 176.300 0.071 0.000 1.067 53 R CA 0.655 56.797 56.100 0.069 0.000 0.946 53 R CB 0.867 31.213 30.300 0.076 0.000 0.991 53 R HN 0.990 nan 8.270 nan 0.000 0.448 54 T N 0.069 114.656 114.554 0.056 0.000 3.018 54 T HA 0.138 4.488 4.350 0.000 0.000 0.246 54 T C 1.507 176.232 174.700 0.041 0.000 1.026 54 T CA 0.423 62.556 62.100 0.054 0.000 1.081 54 T CB 0.479 69.376 68.868 0.050 0.000 0.970 54 T HN 0.543 nan 8.240 nan 0.000 0.475 55 G N 1.358 110.176 108.800 0.029 0.000 2.508 55 G HA2 0.514 4.475 3.960 0.000 0.000 0.212 55 G HA3 0.514 4.475 3.960 0.000 0.000 0.212 55 G C 0.744 175.654 174.900 0.017 0.000 1.206 55 G CA 0.294 45.406 45.100 0.020 0.000 0.822 55 G HN 1.174 nan 8.290 nan 0.000 0.550 56 G N -1.563 107.242 108.800 0.008 0.000 2.321 56 G HA2 0.442 4.402 3.960 0.000 0.000 0.339 56 G HA3 0.442 4.402 3.960 0.000 0.000 0.339 56 G C -0.739 174.141 174.900 -0.033 0.000 1.518 56 G CA -0.590 44.504 45.100 -0.010 0.000 0.994 56 G HN 1.196 nan 8.290 nan 0.000 0.668 57 L N -1.426 119.753 121.223 -0.073 0.000 1.827 57 L HA -0.048 4.292 4.340 0.000 0.000 0.479 57 L C 1.371 178.204 176.870 -0.062 0.000 1.002 57 L CA 0.290 55.084 54.840 -0.076 0.000 1.221 57 L CB -1.158 40.874 42.059 -0.045 0.000 1.417 57 L HN 2.124 nan 8.230 nan 0.000 0.749 58 A N 1.813 124.589 122.820 -0.074 0.000 2.238 58 A HA -0.016 4.304 4.320 0.000 0.000 0.208 58 A C 1.465 179.034 177.584 -0.025 0.000 1.177 58 A CA 1.281 53.293 52.037 -0.041 0.000 0.804 58 A CB -0.253 18.723 19.000 -0.040 0.000 0.823 58 A HN 0.910 nan 8.150 nan 0.000 0.482 59 D N -0.677 119.706 120.400 -0.028 0.000 2.262 59 D HA 0.061 4.701 4.640 0.000 0.000 0.212 59 D C 0.679 176.970 176.300 -0.015 0.000 0.964 59 D CA 0.853 54.842 54.000 -0.019 0.000 0.875 59 D CB 0.137 40.925 40.800 -0.021 0.000 0.996 59 D HN 0.253 nan 8.370 nan 0.000 0.497 60 K N -0.199 120.190 120.400 -0.017 0.000 2.571 60 K HA 0.431 4.751 4.320 0.000 0.000 0.252 60 K C -1.788 174.804 176.600 -0.013 0.000 0.956 60 K CA -0.551 55.728 56.287 -0.012 0.000 0.822 60 K CB 1.449 33.942 32.500 -0.011 0.000 1.286 60 K HN 0.118 nan 8.250 nan 0.000 0.439 61 S N 1.066 116.762 115.700 -0.008 0.000 2.615 61 S HA 0.483 4.953 4.470 0.000 0.000 0.269 61 S C -1.401 173.198 174.600 -0.001 0.000 1.161 61 S CA -0.810 57.387 58.200 -0.005 0.000 0.817 61 S CB 1.655 64.853 63.200 -0.003 0.000 1.131 61 S HN 0.433 nan 8.310 nan 0.000 0.467 62 S N -0.237 115.464 115.700 0.002 0.000 2.593 62 S HA 0.830 5.301 4.470 0.000 0.000 0.297 62 S C -0.639 173.965 174.600 0.007 0.000 1.112 62 S CA -0.649 57.551 58.200 0.001 0.000 1.043 62 S CB 0.716 63.917 63.200 0.002 0.000 1.054 62 S HN 0.755 nan 8.310 nan 0.000 0.516 63 R N 1.325 121.824 120.500 -0.002 0.000 2.764 63 R HA 0.495 4.835 4.340 0.000 0.000 0.270 63 R C -1.404 174.882 176.300 -0.022 0.000 1.014 63 R CA -0.939 55.163 56.100 0.004 0.000 0.904 63 R CB 1.914 32.218 30.300 0.007 0.000 1.236 63 R HN 0.516 nan 8.270 nan 0.000 0.466 64 K N 0.824 121.217 120.400 -0.012 0.000 2.376 64 K HA 0.419 4.739 4.320 0.000 0.000 0.257 64 K C -1.159 175.353 176.600 -0.147 0.000 0.939 64 K CA -0.481 55.745 56.287 -0.102 0.000 0.809 64 K CB 2.505 34.995 32.500 -0.016 0.000 1.121 64 K HN 0.428 nan 8.250 nan 0.000 0.425 65 T N 2.189 116.536 114.554 -0.345 0.000 2.856 65 T HA 0.544 4.895 4.350 0.000 0.000 0.283 65 T C -1.366 172.982 174.700 -0.587 0.000 1.008 65 T CA -0.490 61.449 62.100 -0.269 0.000 0.997 65 T CB 0.517 69.295 68.868 -0.150 0.000 0.992 65 T HN 0.287 nan 8.240 nan 0.000 0.454 66 Y N 0.239 120.487 120.300 -0.086 0.000 2.492 66 Y HA 0.499 5.049 4.550 0.000 0.000 0.346 66 Y C 0.388 176.155 175.900 -0.222 0.000 0.997 66 Y CA -0.986 56.953 58.100 -0.268 0.000 1.025 66 Y CB 2.044 40.392 38.460 -0.187 0.000 1.263 66 Y HN 0.455 nan 8.280 nan 0.000 0.454 67 T N 3.780 118.191 114.554 -0.238 0.000 2.824 67 T HA 0.687 5.038 4.350 0.000 0.000 0.280 67 T C -0.936 173.562 174.700 -0.338 0.000 0.995 67 T CA -0.425 61.605 62.100 -0.117 0.000 1.009 67 T CB 0.503 69.344 68.868 -0.045 0.000 0.955 67 T HN 0.364 nan 8.240 nan 0.000 0.452 68 F N 0.125 120.146 119.950 0.117 0.000 2.814 68 F HA 0.387 4.914 4.527 0.000 0.000 0.353 68 F C 1.091 176.911 175.800 0.033 0.000 1.177 68 F CA -1.034 57.020 58.000 0.091 0.000 1.036 68 F CB 0.968 40.018 39.000 0.082 0.000 1.455 68 F HN 0.449 nan 8.300 nan 0.000 0.520 69 D N -0.183 120.366 120.400 0.248 0.000 2.194 69 D HA 0.085 4.725 4.640 0.000 0.000 0.204 69 D C -0.233 176.108 176.300 0.068 0.000 0.964 69 D CA 1.506 55.575 54.000 0.115 0.000 0.846 69 D CB 0.271 41.128 40.800 0.096 0.000 0.962 69 D HN 0.150 nan 8.370 nan 0.000 0.490 70 M N 0.018 119.659 119.600 0.068 0.000 2.471 70 M HA 0.313 4.793 4.480 0.000 0.000 0.284 70 M C -1.831 174.379 176.300 -0.151 0.000 1.203 70 M CA -0.943 54.295 55.300 -0.103 0.000 0.915 70 M CB 3.481 36.006 32.600 -0.125 0.000 1.734 70 M HN -0.259 nan 8.290 nan 0.000 0.485 71 V N -0.772 118.937 119.914 -0.343 0.000 2.686 71 V HA 0.751 4.871 4.120 0.000 0.000 0.306 71 V C -1.682 174.132 176.094 -0.466 0.000 1.065 71 V CA -0.598 61.557 62.300 -0.243 0.000 0.894 71 V CB 1.901 33.693 31.823 -0.051 0.000 1.004 71 V HN 0.702 nan 8.190 nan 0.000 0.424 72 F N 2.849 122.799 119.950 0.001 0.000 2.460 72 F HA 0.837 5.364 4.527 0.000 0.000 0.341 72 F C 1.081 176.878 175.800 -0.006 0.000 1.130 72 F CA -0.085 57.918 58.000 0.006 0.000 0.962 72 F CB 2.096 41.101 39.000 0.009 0.000 1.171 72 F HN 0.916 nan 8.300 nan 0.000 0.436 73 G N 0.973 109.859 108.800 0.144 0.000 2.588 73 G HA2 0.398 4.358 3.960 0.000 0.000 0.278 73 G HA3 0.398 4.358 3.960 0.000 0.000 0.278 73 G C 0.956 175.894 174.900 0.063 0.000 1.307 73 G CA -0.120 45.025 45.100 0.074 0.000 1.016 73 G HN 0.820 nan 8.290 nan 0.000 0.503 74 A N -0.624 122.201 122.820 0.009 0.000 2.019 74 A HA -0.039 4.281 4.320 0.000 0.000 0.219 74 A C 2.532 180.122 177.584 0.011 0.000 1.164 74 A CA 2.454 54.479 52.037 -0.021 0.000 0.644 74 A CB -0.631 18.328 19.000 -0.068 0.000 0.805 74 A HN 1.218 nan 8.150 nan 0.000 0.449 75 S N -0.842 114.882 115.700 0.039 0.000 2.561 75 S HA 0.012 4.482 4.470 0.000 0.000 0.225 75 S C 0.702 175.342 174.600 0.065 0.000 0.977 75 S CA 0.648 58.877 58.200 0.049 0.000 0.926 75 S CB -0.876 62.356 63.200 0.053 0.000 0.769 75 S HN 0.362 nan 8.310 nan 0.000 0.533 76 T N 4.195 118.803 114.554 0.089 0.000 2.829 76 T HA 0.207 4.557 4.350 0.000 0.000 0.293 76 T C 0.141 174.874 174.700 0.054 0.000 0.970 76 T CA -0.049 62.110 62.100 0.098 0.000 1.168 76 T CB 0.378 69.335 68.868 0.147 0.000 0.911 76 T HN 0.197 nan 8.240 nan 0.000 0.535 77 K N 2.751 123.174 120.400 0.038 0.000 2.109 77 K HA 0.276 4.596 4.320 0.000 0.000 0.243 77 K C 1.581 178.179 176.600 -0.004 0.000 1.006 77 K CA -0.811 55.499 56.287 0.039 0.000 0.917 77 K CB 0.692 33.206 32.500 0.025 0.000 1.081 77 K HN 0.456 nan 8.250 nan 0.000 0.468 78 Q N 0.438 120.235 119.800 -0.005 0.000 2.135 78 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 78 Q C 1.815 177.780 176.000 -0.058 0.000 0.981 78 Q CA 1.275 57.035 55.803 -0.072 0.000 0.856 78 Q CB -0.291 28.357 28.738 -0.151 0.000 0.902 78 Q HN 0.473 nan 8.270 nan 0.000 0.425 79 I N 1.720 122.261 120.570 -0.048 0.000 2.493 79 I HA -0.206 3.964 4.170 0.000 0.000 0.254 79 I C 1.267 177.397 176.117 0.022 0.000 1.160 79 I CA 1.300 62.591 61.300 -0.014 0.000 1.445 79 I CB -0.180 37.797 38.000 -0.038 0.000 1.086 79 I HN 0.027 nan 8.210 nan 0.000 0.433 80 D N -0.280 120.110 120.400 -0.016 0.000 2.149 80 D HA -0.103 4.537 4.640 0.000 0.000 0.201 80 D C 2.403 178.622 176.300 -0.136 0.000 0.972 80 D CA 1.270 55.261 54.000 -0.014 0.000 0.835 80 D CB -0.236 40.575 40.800 0.019 0.000 0.966 80 D HN 0.258 nan 8.370 nan 0.000 0.476 81 V N 0.763 120.509 119.914 -0.280 0.000 2.307 81 V HA -0.260 3.860 4.120 0.000 0.000 0.245 81 V C 2.253 178.242 176.094 -0.176 0.000 1.045 81 V CA 1.358 63.397 62.300 -0.436 0.000 1.024 81 V CB -0.660 30.945 31.823 -0.363 0.000 0.651 81 V HN 0.147 nan 8.190 nan 0.000 0.449 82 Y N 1.278 121.487 120.300 -0.152 0.000 2.097 82 Y HA -0.266 4.284 4.550 0.000 0.000 0.282 82 Y C 2.755 178.626 175.900 -0.048 0.000 1.152 82 Y CA 1.977 60.023 58.100 -0.089 0.000 1.136 82 Y CB -0.198 38.213 38.460 -0.081 0.000 0.975 82 Y HN 0.078 nan 8.280 nan 0.000 0.498 83 R N -0.731 119.817 120.500 0.080 0.000 2.081 83 R HA -0.137 4.203 4.340 0.000 0.000 0.235 83 R C 2.527 178.809 176.300 -0.030 0.000 1.131 83 R CA 1.634 57.755 56.100 0.035 0.000 0.960 83 R CB -0.432 29.926 30.300 0.098 0.000 0.856 83 R HN 0.219 nan 8.270 nan 0.000 0.436 84 S N -0.284 115.422 115.700 0.011 0.000 2.377 84 S HA -0.069 4.401 4.470 0.000 0.000 0.223 84 S C 1.986 176.614 174.600 0.047 0.000 1.030 84 S CA 1.269 59.520 58.200 0.085 0.000 0.970 84 S CB 0.246 63.620 63.200 0.291 0.000 0.830 84 S HN 0.356 nan 8.310 nan 0.000 0.473 85 V N -1.487 118.414 119.914 -0.021 0.000 2.908 85 V HA 0.232 4.352 4.120 0.000 0.000 0.240 85 V C 1.813 177.828 176.094 -0.132 0.000 1.117 85 V CA 0.405 62.688 62.300 -0.029 0.000 1.133 85 V CB -0.522 31.312 31.823 0.018 0.000 0.857 85 V HN 0.264 nan 8.190 nan 0.000 0.478 86 V N -0.201 119.545 119.914 -0.281 0.000 2.407 86 V HA -0.153 3.967 4.120 0.000 0.000 0.245 86 V C 2.831 178.651 176.094 -0.457 0.000 1.041 86 V CA 1.893 63.958 62.300 -0.391 0.000 1.040 86 V CB -0.631 30.861 31.823 -0.552 0.000 0.671 86 V HN 0.713 nan 8.190 nan 0.000 0.455 87 C N 1.845 120.775 119.300 -0.616 0.000 2.393 87 C HA -0.106 4.354 4.460 0.000 0.000 0.276 87 C C 0.878 175.774 174.990 -0.157 0.000 1.215 87 C CA 2.165 60.967 59.018 -0.360 0.000 1.743 87 C CB -1.538 26.067 27.740 -0.224 0.000 2.044 87 C HN 0.502 nan 8.230 nan 0.000 0.464 88 P HA -0.063 nan 4.420 nan 0.000 0.219 88 P C 1.542 178.811 177.300 -0.053 0.000 1.150 88 P CA 1.626 64.689 63.100 -0.061 0.000 0.814 88 P CB -0.314 31.361 31.700 -0.042 0.000 0.787 89 I N -0.881 119.646 120.570 -0.072 0.000 2.353 89 I HA -0.182 3.988 4.170 0.000 0.000 0.248 89 I C 2.441 178.536 176.117 -0.036 0.000 1.119 89 I CA 0.725 61.996 61.300 -0.049 0.000 1.417 89 I CB -0.554 37.415 38.000 -0.053 0.000 1.078 89 I HN -0.096 nan 8.210 nan 0.000 0.421 90 L N 0.761 121.949 121.223 -0.058 0.000 2.093 90 L HA -0.197 4.143 4.340 0.000 0.000 0.208 90 L C 1.918 178.777 176.870 -0.018 0.000 1.085 90 L CA 1.940 56.762 54.840 -0.031 0.000 0.755 90 L CB -0.763 41.282 42.059 -0.024 0.000 0.904 90 L HN 0.149 nan 8.230 nan 0.000 0.435 91 D N -0.246 120.143 120.400 -0.019 0.000 2.104 91 D HA -0.262 4.379 4.640 0.000 0.000 0.194 91 D C 2.039 178.352 176.300 0.022 0.000 0.994 91 D CA 1.608 55.605 54.000 -0.005 0.000 0.830 91 D CB 0.029 40.827 40.800 -0.003 0.000 0.959 91 D HN 0.566 nan 8.370 nan 0.000 0.452 92 E N 0.321 120.545 120.200 0.039 0.000 2.110 92 E HA -0.138 4.212 4.350 0.000 0.000 0.193 92 E C 2.093 178.775 176.600 0.137 0.000 0.988 92 E CA 0.749 57.216 56.400 0.112 0.000 0.804 92 E CB 0.137 29.876 29.700 0.065 0.000 0.745 92 E HN -0.007 nan 8.360 nan 0.000 0.458 93 V N 1.094 121.046 119.914 0.063 0.000 2.343 93 V HA -0.261 3.859 4.120 0.000 0.000 0.247 93 V C 2.281 178.373 176.094 -0.004 0.000 1.051 93 V CA 1.714 64.038 62.300 0.039 0.000 1.036 93 V CB -0.391 31.438 31.823 0.009 0.000 0.654 93 V HN 0.378 nan 8.190 nan 0.000 0.451 94 I N -0.715 119.843 120.570 -0.020 0.000 2.567 94 I HA -0.243 3.927 4.170 0.000 0.000 0.257 94 I C 2.191 178.275 176.117 -0.055 0.000 1.184 94 I CA 1.452 62.719 61.300 -0.054 0.000 1.451 94 I CB -0.235 37.727 38.000 -0.064 0.000 1.089 94 I HN 0.304 nan 8.210 nan 0.000 0.441 95 M N -0.104 119.479 119.600 -0.029 0.000 2.618 95 M HA 0.120 4.601 4.480 0.000 0.000 0.240 95 M C 1.230 177.401 176.300 -0.216 0.000 1.123 95 M CA 0.708 55.967 55.300 -0.069 0.000 1.060 95 M CB 0.285 32.901 32.600 0.027 0.000 1.535 95 M HN 0.436 nan 8.290 nan 0.000 0.507 96 G N 0.078 108.765 108.800 -0.188 0.000 2.131 96 G HA2 -0.225 3.735 3.960 0.000 0.000 0.201 96 G HA3 -0.225 3.735 3.960 0.000 0.000 0.201 96 G C -0.552 174.157 174.900 -0.319 0.000 1.000 96 G CA -0.574 44.370 45.100 -0.260 0.000 0.680 96 G HN 0.367 nan 8.290 nan 0.000 0.514 97 Y N 0.169 120.445 120.300 -0.041 0.000 2.602 97 Y HA 0.666 5.216 4.550 0.000 0.000 0.330 97 Y C 0.536 176.413 175.900 -0.038 0.000 1.114 97 Y CA -1.488 56.591 58.100 -0.035 0.000 1.182 97 Y CB 1.107 39.551 38.460 -0.028 0.000 1.305 97 Y HN 0.074 nan 8.280 nan 0.000 0.502 98 N N 0.422 119.223 118.700 0.168 0.000 2.430 98 N HA 0.497 5.237 4.740 0.000 0.000 0.292 98 N C -1.441 174.096 175.510 0.046 0.000 1.051 98 N CA -0.147 52.944 53.050 0.068 0.000 0.917 98 N CB 1.460 39.971 38.487 0.039 0.000 1.164 98 N HN 0.459 nan 8.380 nan 0.000 0.484 99 C N 0.383 119.694 119.300 0.018 0.000 2.797 99 C HA 0.683 5.143 4.460 0.000 0.000 0.306 99 C C -0.027 174.943 174.990 -0.033 0.000 1.207 99 C CA -0.498 58.518 59.018 -0.003 0.000 1.507 99 C CB 1.967 29.706 27.740 -0.002 0.000 2.028 99 C HN 0.610 nan 8.230 nan 0.000 0.475 100 T N 2.473 116.994 114.554 -0.055 0.000 2.916 100 T HA 0.651 5.002 4.350 0.000 0.000 0.298 100 T C -0.981 173.628 174.700 -0.152 0.000 1.031 100 T CA -0.203 61.808 62.100 -0.149 0.000 0.993 100 T CB 0.983 69.717 68.868 -0.224 0.000 1.045 100 T HN 0.472 nan 8.240 nan 0.000 0.454 101 I N 3.084 123.535 120.570 -0.199 0.000 2.447 101 I HA 0.481 4.651 4.170 0.000 0.000 0.287 101 I C -1.032 174.995 176.117 -0.150 0.000 1.023 101 I CA -0.740 60.506 61.300 -0.090 0.000 1.083 101 I CB 1.364 39.348 38.000 -0.026 0.000 1.245 101 I HN 0.498 nan 8.210 nan 0.000 0.434 102 F N 4.144 124.142 119.950 0.079 0.000 2.432 102 F HA 0.724 5.251 4.527 0.000 0.000 0.329 102 F C 0.515 176.381 175.800 0.109 0.000 1.076 102 F CA -0.604 57.460 58.000 0.106 0.000 1.018 102 F CB 1.694 40.775 39.000 0.135 0.000 1.201 102 F HN 0.386 nan 8.300 nan 0.000 0.489 103 A N 2.720 125.735 122.820 0.326 0.000 2.311 103 A HA 0.597 4.917 4.320 0.000 0.000 0.306 103 A C -2.060 175.665 177.584 0.236 0.000 1.189 103 A CA -0.499 51.666 52.037 0.214 0.000 0.791 103 A CB 0.296 19.372 19.000 0.126 0.000 1.172 103 A HN 0.691 nan 8.150 nan 0.000 0.481 104 Y N 1.877 122.222 120.300 0.075 0.000 2.409 104 Y HA 0.674 5.225 4.550 0.000 0.000 0.343 104 Y C 0.239 176.113 175.900 -0.044 0.000 0.973 104 Y CA 0.289 58.392 58.100 0.004 0.000 1.064 104 Y CB 1.968 40.420 38.460 -0.013 0.000 1.207 104 Y HN 1.299 nan 8.280 nan 0.000 0.452 105 G N 4.420 112.928 108.800 -0.486 0.000 2.328 105 G HA2 0.178 4.138 3.960 0.000 0.000 0.299 105 G HA3 0.178 4.138 3.960 0.000 0.000 0.299 105 G C -1.991 172.710 174.900 -0.332 0.000 1.435 105 G CA -1.031 43.895 45.100 -0.290 0.000 0.865 105 G HN 0.832 nan 8.290 nan 0.000 0.601 106 Q N -0.033 119.642 119.800 -0.209 0.000 2.421 106 Q HA 0.473 4.813 4.340 0.000 0.000 0.255 106 Q C 0.117 176.038 176.000 -0.131 0.000 1.013 106 Q CA 0.163 55.864 55.803 -0.170 0.000 0.895 106 Q CB 0.456 29.128 28.738 -0.110 0.000 1.271 106 Q HN 0.455 nan 8.270 nan 0.000 0.460 107 T N 2.354 116.838 114.554 -0.118 0.000 2.908 107 T HA 0.278 4.628 4.350 0.000 0.000 0.301 107 T C 0.919 175.581 174.700 -0.064 0.000 1.019 107 T CA 1.058 63.106 62.100 -0.086 0.000 1.152 107 T CB 0.125 68.948 68.868 -0.075 0.000 0.966 107 T HN 0.991 nan 8.240 nan 0.000 0.540 108 G N 2.456 111.226 108.800 -0.050 0.000 2.175 108 G HA2 -0.306 3.654 3.960 0.000 0.000 0.244 108 G HA3 -0.306 3.654 3.960 0.000 0.000 0.244 108 G C 0.830 175.696 174.900 -0.056 0.000 0.982 108 G CA 0.548 45.621 45.100 -0.045 0.000 0.641 108 G HN 0.993 nan 8.290 nan 0.000 0.527 109 T N -2.332 112.187 114.554 -0.058 0.000 3.086 109 T HA 0.488 4.838 4.350 0.000 0.000 0.250 109 T C 1.963 176.634 174.700 -0.048 0.000 1.074 109 T CA 1.421 63.483 62.100 -0.064 0.000 0.988 109 T CB 0.724 69.554 68.868 -0.064 0.000 0.988 109 T HN 2.126 nan 8.240 nan 0.000 0.530 110 G N 1.453 110.243 108.800 -0.016 0.000 2.148 110 G HA2 -0.199 3.761 3.960 0.000 0.000 0.157 110 G HA3 -0.199 3.761 3.960 0.000 0.000 0.157 110 G C 0.723 175.684 174.900 0.101 0.000 1.012 110 G CA 0.121 45.252 45.100 0.051 0.000 0.677 110 G HN 0.459 nan 8.290 nan 0.000 0.506 111 K N -0.189 120.242 120.400 0.050 0.000 2.009 111 K HA -0.083 4.238 4.320 0.000 0.000 0.210 111 K C 2.549 179.189 176.600 0.066 0.000 1.049 111 K CA 2.006 58.323 56.287 0.049 0.000 0.929 111 K CB -0.301 32.206 32.500 0.012 0.000 0.714 111 K HN 0.326 nan 8.250 nan 0.000 0.440 112 T N 0.977 115.572 114.554 0.068 0.000 2.777 112 T HA -0.121 4.229 4.350 0.000 0.000 0.266 112 T C 1.502 176.250 174.700 0.079 0.000 1.040 112 T CA 0.993 63.130 62.100 0.062 0.000 1.141 112 T CB -0.328 68.574 68.868 0.058 0.000 0.868 112 T HN 0.183 nan 8.240 nan 0.000 0.444 113 F N 2.034 121.976 119.950 -0.015 0.000 2.161 113 F HA -0.164 4.363 4.527 0.000 0.000 0.300 113 F C 2.354 178.140 175.800 -0.024 0.000 1.089 113 F CA 1.262 59.251 58.000 -0.017 0.000 1.282 113 F CB -0.562 38.425 39.000 -0.020 0.000 1.010 113 F HN 0.060 nan 8.300 nan 0.000 0.485 114 T N 0.634 115.249 114.554 0.101 0.000 2.770 114 T HA -0.117 4.233 4.350 0.000 0.000 0.263 114 T C 1.981 176.640 174.700 -0.068 0.000 1.039 114 T CA 1.491 63.593 62.100 0.002 0.000 1.142 114 T CB -0.093 68.812 68.868 0.061 0.000 0.868 114 T HN 0.111 nan 8.240 nan 0.000 0.435 115 M N 1.155 120.735 119.600 -0.033 0.000 2.200 115 M HA 0.070 4.550 4.480 0.000 0.000 0.265 115 M C 1.850 178.091 176.300 -0.098 0.000 1.066 115 M CA 1.502 56.774 55.300 -0.046 0.000 1.127 115 M CB -0.862 31.732 32.600 -0.010 0.000 1.379 115 M HN 0.390 nan 8.290 nan 0.000 0.420 116 E N -0.830 119.304 120.200 -0.110 0.000 2.306 116 E HA 0.393 4.743 4.350 0.000 0.000 0.201 116 E C 1.020 177.515 176.600 -0.175 0.000 0.874 116 E CA 0.369 56.690 56.400 -0.133 0.000 0.972 116 E CB 0.402 30.049 29.700 -0.087 0.000 0.957 116 E HN 0.437 nan 8.360 nan 0.000 0.492 117 G N 1.319 109.961 108.800 -0.262 0.000 2.698 117 G HA2 -0.200 3.761 3.960 0.000 0.000 0.225 117 G HA3 -0.200 3.761 3.960 0.000 0.000 0.225 117 G C -0.750 174.023 174.900 -0.212 0.000 1.345 117 G CA -0.228 44.603 45.100 -0.448 0.000 0.871 117 G HN 0.173 nan 8.290 nan 0.000 0.540 118 E N -0.904 119.198 120.200 -0.164 0.000 2.460 118 E HA 0.649 4.999 4.350 0.000 0.000 0.277 118 E C -0.589 176.026 176.600 0.026 0.000 1.010 118 E CA -1.226 55.178 56.400 0.007 0.000 0.838 118 E CB 1.167 30.935 29.700 0.114 0.000 1.448 118 E HN 0.415 nan 8.360 nan 0.000 0.462 119 R N 0.474 121.018 120.500 0.075 0.000 2.428 119 R HA 0.468 4.808 4.340 0.000 0.000 0.294 119 R C -0.541 175.817 176.300 0.097 0.000 1.000 119 R CA -0.597 55.553 56.100 0.084 0.000 0.960 119 R CB 1.358 31.725 30.300 0.111 0.000 1.076 119 R HN 0.404 nan 8.270 nan 0.000 0.475 120 S N 4.271 120.040 115.700 0.115 0.000 2.576 120 S HA 0.222 4.692 4.470 0.000 0.000 0.276 120 S C -1.778 172.899 174.600 0.128 0.000 1.339 120 S CA -0.768 57.522 58.200 0.150 0.000 1.039 120 S CB 0.492 63.855 63.200 0.272 0.000 0.902 120 S HN 0.425 nan 8.310 nan 0.000 0.516 121 P HA 0.116 nan 4.420 nan 0.000 0.271 121 P C -0.089 177.242 177.300 0.052 0.000 1.233 121 P CA -0.068 63.074 63.100 0.070 0.000 0.789 121 P CB 0.119 31.853 31.700 0.058 0.000 0.951 122 N N 0.337 119.059 118.700 0.036 0.000 2.725 122 N HA -0.205 4.535 4.740 0.000 0.000 0.249 122 N C -0.432 175.082 175.510 0.006 0.000 1.103 122 N CA 1.339 54.399 53.050 0.017 0.000 0.707 122 N CB -1.694 36.795 38.487 0.003 0.000 1.043 122 N HN 0.605 nan 8.380 nan 0.000 0.553 123 E N -1.570 118.645 120.200 0.026 0.000 2.328 123 E HA -0.352 3.998 4.350 0.000 0.000 0.233 123 E C 0.676 177.260 176.600 -0.027 0.000 1.219 123 E CA 0.899 57.310 56.400 0.018 0.000 0.717 123 E CB -0.922 28.786 29.700 0.013 0.000 1.210 123 E HN 0.748 nan 8.360 nan 0.000 0.381 124 E N -0.657 119.515 120.200 -0.048 0.000 2.106 124 E HA -0.138 4.212 4.350 0.000 0.000 0.192 124 E C 0.187 176.540 176.600 -0.412 0.000 0.984 124 E CA 1.131 57.383 56.400 -0.246 0.000 0.806 124 E CB 0.297 29.815 29.700 -0.303 0.000 0.750 124 E HN 0.367 nan 8.360 nan 0.000 0.458 125 Y N -0.908 119.368 120.300 -0.040 0.000 2.698 125 Y HA 0.279 4.830 4.550 0.000 0.000 0.332 125 Y C 0.305 176.154 175.900 -0.085 0.000 1.119 125 Y CA -0.963 57.096 58.100 -0.069 0.000 1.109 125 Y CB 1.263 39.671 38.460 -0.087 0.000 1.308 125 Y HN -0.210 nan 8.280 nan 0.000 0.499 126 T N -2.025 112.566 114.554 0.063 0.000 2.902 126 T HA 0.073 4.424 4.350 0.000 0.000 0.280 126 T C 0.953 175.564 174.700 -0.147 0.000 0.992 126 T CA -0.770 61.290 62.100 -0.066 0.000 1.015 126 T CB 0.712 69.493 68.868 -0.145 0.000 1.044 126 T HN 0.937 nan 8.240 nan 0.000 0.520 127 W N 2.105 123.227 121.300 -0.297 0.000 2.342 127 W HA -0.150 4.511 4.660 0.000 0.000 0.297 127 W C 1.055 177.419 176.519 -0.257 0.000 1.213 127 W CA 1.591 58.717 57.345 -0.367 0.000 1.251 127 W CB -0.783 28.244 29.460 -0.721 0.000 1.136 127 W HN 0.929 nan 8.180 nan 0.000 0.526 128 E N 0.561 119.916 120.200 -1.410 0.000 2.482 128 E HA -0.083 4.267 4.350 0.000 0.000 0.196 128 E C 1.074 177.194 176.600 -0.799 0.000 1.047 128 E CA 0.962 56.507 56.400 -1.425 0.000 0.869 128 E CB -0.298 28.433 29.700 -1.616 0.000 0.836 128 E HN 0.484 nan 8.360 nan 0.000 0.520 129 E N 0.667 120.558 120.200 -0.515 0.000 2.572 129 E HA 0.024 4.374 4.350 0.000 0.000 0.220 129 E C -0.265 176.082 176.600 -0.423 0.000 0.945 129 E CA -0.290 55.890 56.400 -0.367 0.000 1.070 129 E CB 0.487 30.072 29.700 -0.192 0.000 1.090 129 E HN 0.076 nan 8.360 nan 0.000 0.506 130 D N 2.682 122.853 120.400 -0.380 0.000 2.412 130 D HA -0.021 4.619 4.640 0.000 0.000 0.257 130 D C -1.321 174.713 176.300 -0.442 0.000 1.217 130 D CA -1.567 52.160 54.000 -0.455 0.000 0.897 130 D CB 1.194 41.883 40.800 -0.184 0.000 1.132 130 D HN 0.003 nan 8.370 nan 0.000 0.493 131 P HA -0.067 nan 4.420 nan 0.000 0.230 131 P C 1.366 178.536 177.300 -0.216 0.000 1.158 131 P CA 0.471 63.367 63.100 -0.340 0.000 0.769 131 P CB 0.365 31.870 31.700 -0.325 0.000 0.807 132 L N -1.070 120.037 121.223 -0.192 0.000 2.591 132 L HA 0.185 4.526 4.340 0.000 0.000 0.228 132 L C 1.344 178.048 176.870 -0.277 0.000 1.133 132 L CA -0.388 54.364 54.840 -0.148 0.000 0.880 132 L CB -0.603 41.448 42.059 -0.015 0.000 1.033 132 L HN -0.121 nan 8.230 nan 0.000 0.450 133 A N 0.453 123.137 122.820 -0.226 0.000 2.531 133 A HA 0.433 4.753 4.320 0.000 0.000 0.236 133 A C 0.761 178.189 177.584 -0.260 0.000 1.062 133 A CA 0.575 52.493 52.037 -0.198 0.000 0.760 133 A CB 0.109 19.021 19.000 -0.147 0.000 0.995 133 A HN 0.284 nan 8.150 nan 0.000 0.501 134 G N -0.129 108.529 108.800 -0.237 0.000 2.736 134 G HA2 0.449 4.409 3.960 0.000 0.000 0.229 134 G HA3 0.449 4.409 3.960 0.000 0.000 0.229 134 G C 0.924 175.758 174.900 -0.110 0.000 1.380 134 G CA -0.277 44.686 45.100 -0.228 0.000 1.040 134 G HN 0.604 nan 8.290 nan 0.000 0.568 135 I N -0.074 120.457 120.570 -0.066 0.000 2.179 135 I HA -0.162 4.008 4.170 0.000 0.000 0.242 135 I C 2.661 178.778 176.117 -0.001 0.000 1.088 135 I CA 1.142 62.456 61.300 0.022 0.000 1.357 135 I CB -0.257 37.747 38.000 0.006 0.000 1.051 135 I HN 0.333 nan 8.210 nan 0.000 0.409 136 I N 1.066 121.570 120.570 -0.110 0.000 2.113 136 I HA -0.195 3.975 4.170 0.000 0.000 0.238 136 I C -0.223 175.829 176.117 -0.109 0.000 1.070 136 I CA 1.557 62.728 61.300 -0.215 0.000 1.332 136 I CB -1.920 35.771 38.000 -0.514 0.000 1.044 136 I HN 0.187 nan 8.210 nan 0.000 0.402 137 P HA -0.159 nan 4.420 nan 0.000 0.216 137 P C 1.495 178.904 177.300 0.182 0.000 1.153 137 P CA 1.623 64.790 63.100 0.112 0.000 0.848 137 P CB -0.177 31.619 31.700 0.159 0.000 0.787 138 R N -0.575 119.935 120.500 0.016 0.000 2.081 138 R HA -0.058 4.282 4.340 0.000 0.000 0.235 138 R C 2.545 178.838 176.300 -0.012 0.000 1.131 138 R CA 1.959 57.974 56.100 -0.142 0.000 0.960 138 R CB -1.224 28.813 30.300 -0.438 0.000 0.856 138 R HN 0.206 nan 8.270 nan 0.000 0.436 139 T N 1.621 116.258 114.554 0.137 0.000 2.674 139 T HA -0.102 4.249 4.350 0.000 0.000 0.265 139 T C 1.889 176.692 174.700 0.173 0.000 1.039 139 T CA 1.153 63.382 62.100 0.216 0.000 1.150 139 T CB -0.189 68.777 68.868 0.164 0.000 0.864 139 T HN 0.118 nan 8.240 nan 0.000 0.427 140 L N 0.365 121.701 121.223 0.188 0.000 2.042 140 L HA -0.158 4.182 4.340 0.000 0.000 0.210 140 L C 2.701 179.820 176.870 0.414 0.000 1.076 140 L CA 1.548 56.545 54.840 0.262 0.000 0.749 140 L CB -0.717 41.515 42.059 0.288 0.000 0.893 140 L HN 0.444 nan 8.230 nan 0.000 0.432 141 H N 0.025 119.304 119.070 0.349 0.000 2.423 141 H HA -0.185 4.371 4.556 0.000 0.000 0.297 141 H C 2.155 177.606 175.328 0.205 0.000 1.075 141 H CA 1.755 58.011 56.048 0.348 0.000 1.342 141 H CB 0.366 30.233 29.762 0.174 0.000 1.395 141 H HN 0.290 nan 8.280 nan 0.000 0.530 142 Q N 0.554 120.492 119.800 0.230 0.000 2.245 142 Q HA 0.042 4.382 4.340 0.000 0.000 0.201 142 Q C 2.530 178.546 176.000 0.027 0.000 0.955 142 Q CA 0.807 56.686 55.803 0.126 0.000 0.870 142 Q CB -0.097 28.736 28.738 0.158 0.000 0.945 142 Q HN 0.535 nan 8.270 nan 0.000 0.461 143 I N -0.514 120.042 120.570 -0.024 0.000 2.226 143 I HA -0.256 3.914 4.170 0.000 0.000 0.245 143 I C 1.320 177.221 176.117 -0.359 0.000 1.100 143 I CA 1.046 62.208 61.300 -0.231 0.000 1.374 143 I CB -0.215 37.582 38.000 -0.339 0.000 1.057 143 I HN 0.185 nan 8.210 nan 0.000 0.413 144 F N 0.819 120.728 119.950 -0.069 0.000 2.186 144 F HA -0.187 4.340 4.527 0.000 0.000 0.299 144 F C 2.553 178.308 175.800 -0.075 0.000 1.090 144 F CA 1.471 59.460 58.000 -0.018 0.000 1.307 144 F CB -0.537 38.502 39.000 0.064 0.000 1.019 144 F HN 0.043 nan 8.300 nan 0.000 0.489 145 E N 0.368 120.587 120.200 0.032 0.000 2.150 145 E HA -0.159 4.191 4.350 0.000 0.000 0.193 145 E C 1.903 178.494 176.600 -0.015 0.000 0.985 145 E CA 1.242 57.627 56.400 -0.025 0.000 0.814 145 E CB 0.010 29.670 29.700 -0.068 0.000 0.752 145 E HN 0.282 nan 8.360 nan 0.000 0.466 146 K N -0.508 119.859 120.400 -0.055 0.000 2.166 146 K HA 0.090 4.411 4.320 0.000 0.000 0.201 146 K C 1.976 178.507 176.600 -0.114 0.000 1.052 146 K CA 0.573 56.819 56.287 -0.070 0.000 0.969 146 K CB 0.207 32.663 32.500 -0.074 0.000 0.761 146 K HN 0.188 nan 8.250 nan 0.000 0.459 147 L N 0.556 121.633 121.223 -0.244 0.000 2.307 147 L HA -0.019 4.321 4.340 0.000 0.000 0.211 147 L C 2.032 178.889 176.870 -0.023 0.000 1.099 147 L CA 0.753 55.401 54.840 -0.319 0.000 0.816 147 L CB -0.388 41.056 42.059 -1.025 0.000 0.952 147 L HN 0.116 nan 8.230 nan 0.000 0.455 148 T N -0.628 113.986 114.554 0.100 0.000 2.821 148 T HA -0.130 4.220 4.350 0.000 0.000 0.267 148 T C 1.233 176.011 174.700 0.130 0.000 1.046 148 T CA 1.220 63.463 62.100 0.238 0.000 1.139 148 T CB -0.126 68.886 68.868 0.241 0.000 0.871 148 T HN 0.286 nan 8.240 nan 0.000 0.454 149 D N 1.478 121.920 120.400 0.070 0.000 2.096 149 D HA -0.001 4.640 4.640 0.000 0.000 0.200 149 D C 0.816 177.144 176.300 0.047 0.000 0.980 149 D CA 0.872 54.901 54.000 0.048 0.000 0.860 149 D CB -0.782 40.033 40.800 0.026 0.000 1.005 149 D HN 0.282 nan 8.370 nan 0.000 0.449 150 N N 0.109 118.828 118.700 0.031 0.000 2.454 150 N HA 0.294 5.034 4.740 0.000 0.000 0.254 150 N C 0.364 175.906 175.510 0.053 0.000 1.228 150 N CA 0.282 53.350 53.050 0.031 0.000 0.900 150 N CB 0.509 39.004 38.487 0.012 0.000 1.089 150 N HN 0.070 nan 8.380 nan 0.000 0.449 151 G N 1.198 110.028 108.800 0.051 0.000 2.526 151 G HA2 0.190 4.150 3.960 0.000 0.000 0.293 151 G HA3 0.190 4.150 3.960 0.000 0.000 0.293 151 G C -0.630 174.316 174.900 0.077 0.000 0.882 151 G CA 0.026 45.165 45.100 0.065 0.000 1.656 151 G HN 0.433 nan 8.290 nan 0.000 0.474 152 T N 2.508 117.137 114.554 0.125 0.000 3.011 152 T HA 0.277 4.627 4.350 0.000 0.000 0.303 152 T C -0.324 174.544 174.700 0.281 0.000 0.997 152 T CA -0.678 61.516 62.100 0.156 0.000 1.007 152 T CB 1.914 70.847 68.868 0.109 0.000 1.017 152 T HN 0.544 nan 8.240 nan 0.000 0.443 153 E N 2.768 123.085 120.200 0.196 0.000 2.313 153 E HA 0.626 4.976 4.350 0.000 0.000 0.276 153 E C -0.628 176.124 176.600 0.252 0.000 1.031 153 E CA -0.576 55.912 56.400 0.148 0.000 0.857 153 E CB 0.948 30.685 29.700 0.062 0.000 1.040 153 E HN 0.631 nan 8.360 nan 0.000 0.408 154 F N -1.075 118.900 119.950 0.042 0.000 2.741 154 F HA 0.569 5.096 4.527 0.000 0.000 0.311 154 F C -1.216 174.612 175.800 0.047 0.000 1.149 154 F CA -1.090 56.932 58.000 0.037 0.000 0.930 154 F CB 1.210 40.212 39.000 0.002 0.000 1.312 154 F HN 0.284 nan 8.300 nan 0.000 0.450 155 S N 0.935 116.739 115.700 0.174 0.000 2.547 155 S HA 0.828 5.298 4.470 0.000 0.000 0.281 155 S C -1.743 172.968 174.600 0.185 0.000 1.118 155 S CA -0.699 57.540 58.200 0.064 0.000 0.947 155 S CB 1.473 64.661 63.200 -0.021 0.000 1.053 155 S HN 0.861 nan 8.310 nan 0.000 0.482 156 V N 3.064 123.066 119.914 0.146 0.000 2.417 156 V HA 0.552 4.672 4.120 0.000 0.000 0.291 156 V C -0.243 175.893 176.094 0.071 0.000 1.024 156 V CA -0.573 61.798 62.300 0.120 0.000 0.861 156 V CB 1.473 33.343 31.823 0.078 0.000 0.985 156 V HN 0.910 nan 8.190 nan 0.000 0.436 157 K N 3.382 123.821 120.400 0.065 0.000 2.376 157 K HA 0.751 5.071 4.320 0.000 0.000 0.257 157 K C -0.863 175.741 176.600 0.007 0.000 0.939 157 K CA -0.612 55.686 56.287 0.020 0.000 0.809 157 K CB 2.385 34.896 32.500 0.018 0.000 1.121 157 K HN 0.633 nan 8.250 nan 0.000 0.425 158 V N -1.185 118.707 119.914 -0.037 0.000 2.815 158 V HA 0.778 4.898 4.120 0.000 0.000 0.314 158 V C -0.503 175.437 176.094 -0.258 0.000 1.064 158 V CA -0.606 61.607 62.300 -0.145 0.000 0.952 158 V CB 1.815 33.574 31.823 -0.107 0.000 1.020 158 V HN 0.666 nan 8.190 nan 0.000 0.439 159 S N 2.372 117.813 115.700 -0.431 0.000 2.541 159 S HA 0.780 5.250 4.470 0.000 0.000 0.271 159 S C -1.677 172.622 174.600 -0.501 0.000 1.133 159 S CA -0.535 57.462 58.200 -0.338 0.000 0.876 159 S CB 1.616 64.712 63.200 -0.173 0.000 1.105 159 S HN 1.356 nan 8.310 nan 0.000 0.470 160 L N 5.443 126.480 121.223 -0.310 0.000 2.427 160 L HA 0.629 4.969 4.340 0.000 0.000 0.264 160 L C -1.565 175.292 176.870 -0.022 0.000 0.989 160 L CA -0.492 54.232 54.840 -0.193 0.000 0.865 160 L CB 1.366 43.352 42.059 -0.122 0.000 1.209 160 L HN 0.685 nan 8.230 nan 0.000 0.430 161 L N 4.322 125.557 121.223 0.019 0.000 2.307 161 L HA 0.634 4.974 4.340 0.000 0.000 0.284 161 L C -0.761 176.196 176.870 0.145 0.000 1.023 161 L CA -0.020 54.867 54.840 0.079 0.000 0.810 161 L CB 1.621 43.709 42.059 0.050 0.000 1.231 161 L HN 0.719 nan 8.230 nan 0.000 0.423 162 E N 5.185 125.518 120.200 0.221 0.000 2.312 162 E HA 0.546 4.896 4.350 0.000 0.000 0.267 162 E C -1.181 175.631 176.600 0.354 0.000 0.894 162 E CA -0.792 55.773 56.400 0.274 0.000 0.773 162 E CB 3.086 32.969 29.700 0.305 0.000 1.241 162 E HN 0.521 nan 8.360 nan 0.000 0.432 163 I N 2.079 122.841 120.570 0.320 0.000 2.436 163 I HA 0.348 4.518 4.170 0.000 0.000 0.289 163 I C -1.321 175.003 176.117 0.345 0.000 1.010 163 I CA -0.938 60.572 61.300 0.350 0.000 1.098 163 I CB 1.174 39.339 38.000 0.276 0.000 1.266 163 I HN 0.493 nan 8.210 nan 0.000 0.434 164 Y N 6.507 126.986 120.300 0.297 0.000 2.354 164 Y HA 0.290 4.840 4.550 0.000 0.000 0.330 164 Y C 0.408 176.441 175.900 0.220 0.000 1.011 164 Y CA -0.850 57.351 58.100 0.167 0.000 1.099 164 Y CB 1.137 39.674 38.460 0.129 0.000 1.179 164 Y HN 0.724 nan 8.280 nan 0.000 0.442 165 N N 3.964 122.486 118.700 -0.297 0.000 2.727 165 N HA -0.225 4.515 4.740 0.000 0.000 0.249 165 N C -0.413 175.124 175.510 0.044 0.000 1.048 165 N CA 1.648 54.608 53.050 -0.150 0.000 0.714 165 N CB -0.617 37.798 38.487 -0.120 0.000 0.959 165 N HN 0.808 nan 8.380 nan 0.000 0.544 166 E N -2.275 117.966 120.200 0.068 0.000 2.971 166 E HA -0.251 4.099 4.350 0.000 0.000 0.278 166 E C -0.730 175.912 176.600 0.071 0.000 1.009 166 E CA 1.388 57.829 56.400 0.068 0.000 0.862 166 E CB -1.533 28.185 29.700 0.030 0.000 1.436 166 E HN 0.833 nan 8.360 nan 0.000 0.434 167 E N -0.310 119.978 120.200 0.147 0.000 2.195 167 E HA 0.484 4.834 4.350 0.000 0.000 0.271 167 E C -0.327 176.254 176.600 -0.031 0.000 0.923 167 E CA -1.036 55.373 56.400 0.016 0.000 0.790 167 E CB 1.265 30.992 29.700 0.046 0.000 1.155 167 E HN -0.140 nan 8.360 nan 0.000 0.402 168 L N 2.882 123.952 121.223 -0.255 0.000 2.307 168 L HA 0.453 4.793 4.340 0.000 0.000 0.282 168 L C -0.999 175.621 176.870 -0.417 0.000 1.051 168 L CA 0.158 54.904 54.840 -0.156 0.000 0.804 168 L CB 0.212 42.212 42.059 -0.098 0.000 1.197 168 L HN 0.453 nan 8.230 nan 0.000 0.431 169 F N 0.846 120.854 119.950 0.097 0.000 2.588 169 F HA 0.401 4.929 4.527 0.000 0.000 0.314 169 F C -0.086 175.751 175.800 0.061 0.000 1.069 169 F CA -0.976 57.073 58.000 0.081 0.000 0.931 169 F CB 1.806 40.874 39.000 0.112 0.000 1.260 169 F HN 0.303 nan 8.300 nan 0.000 0.465 170 D N 2.320 122.848 120.400 0.214 0.000 2.441 170 D HA 0.248 4.888 4.640 0.000 0.000 0.231 170 D C -0.070 176.293 176.300 0.104 0.000 1.073 170 D CA -0.163 53.905 54.000 0.114 0.000 0.850 170 D CB 1.220 42.054 40.800 0.058 0.000 1.062 170 D HN 0.336 nan 8.370 nan 0.000 0.524 171 L N 4.118 125.394 121.223 0.089 0.000 2.627 171 L HA 0.184 4.524 4.340 0.000 0.000 0.232 171 L C 1.272 178.155 176.870 0.023 0.000 1.150 171 L CA 0.434 55.309 54.840 0.057 0.000 0.917 171 L CB -0.251 41.856 42.059 0.081 0.000 1.104 171 L HN 0.561 nan 8.230 nan 0.000 0.445 172 L N -1.601 119.626 121.223 0.006 0.000 2.878 172 L HA 0.164 4.504 4.340 0.000 0.000 0.253 172 L C 0.947 177.809 176.870 -0.013 0.000 1.135 172 L CA -0.010 54.822 54.840 -0.013 0.000 0.943 172 L CB 0.487 42.519 42.059 -0.044 0.000 1.307 172 L HN 0.246 nan 8.230 nan 0.000 0.545 173 N N 3.223 121.921 118.700 -0.003 0.000 2.452 173 N HA 0.044 4.784 4.740 0.000 0.000 0.266 173 N C -1.743 173.766 175.510 -0.003 0.000 1.209 173 N CA -0.944 52.105 53.050 -0.001 0.000 0.929 173 N CB 1.174 39.666 38.487 0.008 0.000 1.063 173 N HN -0.040 nan 8.380 nan 0.000 0.472 174 P HA 0.081 nan 4.420 nan 0.000 0.261 174 P C -0.377 176.919 177.300 -0.007 0.000 1.352 174 P CA 0.157 63.251 63.100 -0.010 0.000 0.891 174 P CB 0.237 31.930 31.700 -0.012 0.000 1.383 175 S N -1.996 113.703 115.700 -0.003 0.000 2.780 175 S HA 0.245 4.715 4.470 0.000 0.000 0.248 175 S C 0.498 175.099 174.600 0.002 0.000 1.036 175 S CA -0.325 57.874 58.200 -0.002 0.000 1.061 175 S CB -0.311 62.888 63.200 -0.001 0.000 1.037 175 S HN 0.185 nan 8.310 nan 0.000 0.584 176 S N 1.367 117.070 115.700 0.005 0.000 2.548 176 S HA 0.710 5.180 4.470 0.000 0.000 0.286 176 S C -1.187 173.422 174.600 0.014 0.000 1.098 176 S CA -0.766 57.441 58.200 0.013 0.000 0.930 176 S CB 1.688 64.900 63.200 0.020 0.000 1.070 176 S HN 0.318 nan 8.310 nan 0.000 0.480 177 D N 0.013 120.424 120.400 0.018 0.000 2.437 177 D HA 0.381 5.021 4.640 0.000 0.000 0.259 177 D C 1.355 177.681 176.300 0.044 0.000 1.118 177 D CA -0.715 53.292 54.000 0.012 0.000 1.017 177 D CB 0.615 41.415 40.800 -0.001 0.000 1.120 177 D HN 0.657 nan 8.370 nan 0.000 0.541 178 V N -2.011 117.911 119.914 0.014 0.000 3.541 178 V HA 0.015 4.135 4.120 0.000 0.000 0.272 178 V C 0.812 176.997 176.094 0.152 0.000 1.215 178 V CA 0.882 63.208 62.300 0.042 0.000 1.176 178 V CB -1.024 30.691 31.823 -0.179 0.000 0.854 178 V HN 0.474 nan 8.190 nan 0.000 0.496 179 S N 0.105 115.881 115.700 0.127 0.000 2.517 179 S HA 0.201 4.671 4.470 0.000 0.000 0.214 179 S C 0.595 175.287 174.600 0.152 0.000 0.991 179 S CA -0.115 58.174 58.200 0.148 0.000 0.906 179 S CB -0.048 63.190 63.200 0.063 0.000 0.789 179 S HN 0.788 nan 8.310 nan 0.000 0.513 180 E N 3.216 123.493 120.200 0.128 0.000 2.014 180 E HA 0.164 4.514 4.350 0.000 0.000 0.275 180 E C -0.148 176.429 176.600 -0.038 0.000 0.997 180 E CA -0.338 56.089 56.400 0.045 0.000 0.804 180 E CB 0.607 30.328 29.700 0.034 0.000 1.090 180 E HN 0.415 nan 8.360 nan 0.000 0.401 181 R N 3.154 123.544 120.500 -0.183 0.000 2.459 181 R HA 0.413 4.754 4.340 0.000 0.000 0.281 181 R C -0.217 175.935 176.300 -0.248 0.000 1.050 181 R CA -0.635 55.187 56.100 -0.462 0.000 1.055 181 R CB 0.811 30.795 30.300 -0.527 0.000 1.045 181 R HN 0.292 nan 8.270 nan 0.000 0.495 182 L N 1.795 122.872 121.223 -0.243 0.000 2.421 182 L HA 0.269 4.609 4.340 0.000 0.000 0.263 182 L C 0.422 177.219 176.870 -0.120 0.000 1.122 182 L CA -0.741 54.030 54.840 -0.116 0.000 0.804 182 L CB 1.048 43.068 42.059 -0.066 0.000 1.150 182 L HN 0.560 nan 8.230 nan 0.000 0.457 183 Q N 1.655 121.417 119.800 -0.064 0.000 2.222 183 Q HA 0.573 4.913 4.340 0.000 0.000 0.252 183 Q C -0.836 175.047 176.000 -0.194 0.000 0.926 183 Q CA -0.335 55.367 55.803 -0.168 0.000 0.899 183 Q CB 2.528 31.211 28.738 -0.092 0.000 1.250 183 Q HN 0.475 nan 8.270 nan 0.000 0.441 184 M N 2.639 121.979 119.600 -0.434 0.000 2.393 184 M HA 0.574 5.054 4.480 0.000 0.000 0.316 184 M C -1.873 174.121 176.300 -0.510 0.000 1.087 184 M CA -0.456 54.684 55.300 -0.267 0.000 0.937 184 M CB 1.044 33.557 32.600 -0.145 0.000 1.668 184 M HN 0.578 nan 8.290 nan 0.000 0.438 185 F N 0.655 120.602 119.950 -0.005 0.000 2.613 185 F HA 0.469 4.997 4.527 0.000 0.000 0.314 185 F C -0.262 175.537 175.800 -0.001 0.000 1.075 185 F CA -0.985 57.013 58.000 -0.002 0.000 0.945 185 F CB 1.162 40.160 39.000 -0.004 0.000 1.310 185 F HN 0.420 nan 8.300 nan 0.000 0.467 186 D N 0.832 121.351 120.400 0.198 0.000 2.382 186 D HA 0.040 4.681 4.640 0.000 0.000 0.245 186 D C -0.727 175.630 176.300 0.094 0.000 1.120 186 D CA 0.191 54.255 54.000 0.108 0.000 0.890 186 D CB 1.028 41.875 40.800 0.079 0.000 1.201 186 D HN 0.393 nan 8.370 nan 0.000 0.433 187 D N 2.275 122.710 120.400 0.058 0.000 2.339 187 D HA 0.079 4.719 4.640 0.000 0.000 0.241 187 D C -1.366 174.947 176.300 0.022 0.000 1.183 187 D CA -1.919 52.102 54.000 0.035 0.000 0.859 187 D CB 1.268 42.082 40.800 0.024 0.000 1.067 187 D HN 0.066 nan 8.370 nan 0.000 0.484 188 P HA -0.106 nan 4.420 nan 0.000 0.225 188 P C 0.944 178.247 177.300 0.004 0.000 1.148 188 P CA 0.694 63.799 63.100 0.009 0.000 0.779 188 P CB 0.787 32.487 31.700 -0.000 0.000 0.780 189 R N 0.740 121.241 120.500 0.002 0.000 2.036 189 R HA 0.050 4.390 4.340 0.000 0.000 0.216 189 R C 1.143 177.444 176.300 0.001 0.000 1.241 189 R CA 0.633 56.733 56.100 0.000 0.000 0.964 189 R CB -0.615 29.684 30.300 -0.001 0.000 0.828 189 R HN 0.269 nan 8.270 nan 0.000 0.468 190 N N 3.549 122.249 118.700 0.000 0.000 2.408 190 N HA 0.026 4.766 4.740 0.000 0.000 0.257 190 N C -0.902 174.605 175.510 -0.004 0.000 1.064 190 N CA -0.194 52.854 53.050 -0.002 0.000 0.952 190 N CB 0.946 39.430 38.487 -0.005 0.000 1.093 190 N HN 0.206 nan 8.380 nan 0.000 0.490 191 K N 2.119 122.516 120.400 -0.004 0.000 2.455 191 K HA -0.119 4.201 4.320 0.000 0.000 0.269 191 K C 0.383 176.969 176.600 -0.023 0.000 0.972 191 K CA -0.246 56.037 56.287 -0.006 0.000 0.938 191 K CB 0.463 32.962 32.500 -0.002 0.000 0.931 191 K HN 0.745 nan 8.250 nan 0.000 0.507 192 R N -1.207 119.275 120.500 -0.029 0.000 3.387 192 R HA -0.209 4.132 4.340 0.000 0.000 0.254 192 R C -0.508 175.750 176.300 -0.070 0.000 1.006 192 R CA 0.889 56.947 56.100 -0.069 0.000 0.677 192 R CB -2.526 27.698 30.300 -0.126 0.000 1.063 192 R HN 0.830 nan 8.270 nan 0.000 0.453 193 G N -0.650 108.131 108.800 -0.032 0.000 2.680 193 G HA2 0.730 4.690 3.960 0.000 0.000 0.290 193 G HA3 0.730 4.690 3.960 0.000 0.000 0.290 193 G C -0.500 174.402 174.900 0.004 0.000 1.355 193 G CA -0.415 44.673 45.100 -0.020 0.000 0.903 193 G HN 0.798 nan 8.290 nan 0.000 0.474 194 V N -2.224 117.698 119.914 0.014 0.000 3.160 194 V HA 0.824 4.944 4.120 0.000 0.000 0.310 194 V C -0.809 175.317 176.094 0.055 0.000 1.181 194 V CA -1.278 61.046 62.300 0.041 0.000 1.047 194 V CB 1.893 33.736 31.823 0.035 0.000 1.068 194 V HN 0.701 nan 8.190 nan 0.000 0.441 195 I N 1.944 122.573 120.570 0.098 0.000 2.447 195 I HA 0.498 4.668 4.170 0.000 0.000 0.287 195 I C -0.866 175.345 176.117 0.158 0.000 1.023 195 I CA -0.439 60.925 61.300 0.107 0.000 1.083 195 I CB 2.012 40.071 38.000 0.098 0.000 1.245 195 I HN 0.509 nan 8.210 nan 0.000 0.434 196 I N 6.517 127.148 120.570 0.103 0.000 2.307 196 I HA 0.206 4.376 4.170 0.000 0.000 0.287 196 I C 0.418 176.598 176.117 0.105 0.000 1.054 196 I CA -0.639 60.719 61.300 0.097 0.000 1.218 196 I CB 0.936 38.963 38.000 0.045 0.000 1.398 196 I HN 0.509 nan 8.210 nan 0.000 0.475 197 K N 5.764 126.273 120.400 0.181 0.000 2.395 197 K HA 0.135 4.455 4.320 0.000 0.000 0.283 197 K C 1.063 177.710 176.600 0.078 0.000 1.068 197 K CA 0.996 57.372 56.287 0.148 0.000 1.039 197 K CB 0.162 32.831 32.500 0.282 0.000 0.924 197 K HN 0.945 nan 8.250 nan 0.000 0.468 198 G N 3.559 112.385 108.800 0.044 0.000 2.176 198 G HA2 -0.252 3.709 3.960 0.000 0.000 0.253 198 G HA3 -0.252 3.709 3.960 0.000 0.000 0.253 198 G C 0.062 174.971 174.900 0.016 0.000 0.979 198 G CA -0.120 44.995 45.100 0.025 0.000 0.641 198 G HN 0.604 nan 8.290 nan 0.000 0.530 199 L N 1.554 122.787 121.223 0.017 0.000 2.477 199 L HA 0.235 4.575 4.340 0.000 0.000 0.272 199 L C 0.184 177.051 176.870 -0.005 0.000 1.157 199 L CA -0.128 54.716 54.840 0.007 0.000 0.889 199 L CB 0.390 42.453 42.059 0.007 0.000 1.158 199 L HN 0.131 nan 8.230 nan 0.000 0.473 200 E N 5.064 125.258 120.200 -0.012 0.000 2.289 200 E HA 0.156 4.507 4.350 0.000 0.000 0.278 200 E C -0.719 175.857 176.600 -0.039 0.000 1.032 200 E CA -0.039 56.349 56.400 -0.020 0.000 0.854 200 E CB 0.993 30.683 29.700 -0.018 0.000 1.046 200 E HN 0.507 nan 8.360 nan 0.000 0.409 201 E N 3.246 123.424 120.200 -0.037 0.000 2.129 201 E HA 0.371 4.721 4.350 0.000 0.000 0.268 201 E C -0.178 176.393 176.600 -0.049 0.000 0.900 201 E CA -0.377 55.993 56.400 -0.049 0.000 0.755 201 E CB 1.366 31.045 29.700 -0.035 0.000 1.117 201 E HN 0.329 nan 8.360 nan 0.000 0.410 202 I N 2.511 123.045 120.570 -0.060 0.000 2.331 202 I HA 0.139 4.310 4.170 0.000 0.000 0.292 202 I C 0.267 176.345 176.117 -0.065 0.000 0.998 202 I CA -0.496 60.773 61.300 -0.051 0.000 1.267 202 I CB 1.418 39.394 38.000 -0.041 0.000 1.386 202 I HN 0.344 nan 8.210 nan 0.000 0.476 203 T N 5.910 120.398 114.554 -0.111 0.000 2.794 203 T HA 0.218 4.568 4.350 0.000 0.000 0.296 203 T C 0.091 174.618 174.700 -0.289 0.000 0.949 203 T CA -0.360 61.612 62.100 -0.213 0.000 1.101 203 T CB 1.030 69.696 68.868 -0.335 0.000 0.905 203 T HN 0.224 nan 8.240 nan 0.000 0.516 204 V N 4.986 124.832 119.914 -0.114 0.000 2.304 204 V HA 0.152 4.273 4.120 0.000 0.000 0.269 204 V C 0.737 176.880 176.094 0.081 0.000 1.036 204 V CA -0.496 61.830 62.300 0.044 0.000 0.840 204 V CB 0.091 32.094 31.823 0.300 0.000 1.036 204 V HN 0.941 nan 8.190 nan 0.000 0.466 205 H N 3.018 122.154 119.070 0.110 0.000 2.457 205 H HA -0.006 4.550 4.556 0.000 0.000 0.294 205 H C 0.730 176.046 175.328 -0.020 0.000 1.064 205 H CA 1.426 57.506 56.048 0.053 0.000 1.330 205 H CB 0.140 29.899 29.762 -0.005 0.000 1.395 205 H HN 0.835 nan 8.280 nan 0.000 0.541 206 N N -2.124 116.488 118.700 -0.146 0.000 3.127 206 N HA 0.043 4.783 4.740 0.000 0.000 0.239 206 N C 0.084 175.065 175.510 -0.881 0.000 1.407 206 N CA -0.901 51.761 53.050 -0.646 0.000 0.891 206 N CB 1.223 39.564 38.487 -0.243 0.000 1.447 206 N HN -0.205 nan 8.380 nan 0.000 0.507 207 K N -0.256 119.515 120.400 -1.049 0.000 2.089 207 K HA -0.207 4.113 4.320 0.000 0.000 0.210 207 K C -0.175 176.456 176.600 0.053 0.000 1.048 207 K CA 1.911 57.969 56.287 -0.380 0.000 0.926 207 K CB -0.494 31.927 32.500 -0.131 0.000 0.714 207 K HN 0.643 nan 8.250 nan 0.000 0.448 208 D N 0.444 120.857 120.400 0.023 0.000 2.392 208 D HA -0.094 4.546 4.640 0.000 0.000 0.228 208 D C 1.200 177.543 176.300 0.072 0.000 1.003 208 D CA 0.645 54.724 54.000 0.132 0.000 0.917 208 D CB 0.259 41.111 40.800 0.087 0.000 0.890 208 D HN 0.495 nan 8.370 nan 0.000 0.532 209 E N -0.309 119.894 120.200 0.006 0.000 2.473 209 E HA -0.005 4.345 4.350 0.000 0.000 0.204 209 E C 1.815 178.402 176.600 -0.023 0.000 0.994 209 E CA -0.036 56.369 56.400 0.007 0.000 0.945 209 E CB 0.648 30.370 29.700 0.036 0.000 0.990 209 E HN -0.105 nan 8.360 nan 0.000 0.493 210 V N 0.971 120.858 119.914 -0.044 0.000 2.214 210 V HA -0.300 3.821 4.120 0.000 0.000 0.245 210 V C 2.031 177.942 176.094 -0.305 0.000 1.047 210 V CA 2.170 64.400 62.300 -0.117 0.000 0.998 210 V CB -0.773 30.981 31.823 -0.113 0.000 0.633 210 V HN 0.421 nan 8.190 nan 0.000 0.446 211 Y N 1.713 121.519 120.300 -0.824 0.000 2.062 211 Y HA -0.378 4.172 4.550 0.000 0.000 0.276 211 Y C 2.891 178.573 175.900 -0.363 0.000 1.189 211 Y CA 2.472 60.077 58.100 -0.825 0.000 1.130 211 Y CB -0.715 37.054 38.460 -1.152 0.000 0.959 211 Y HN 0.560 nan 8.280 nan 0.000 0.499 212 Q N -0.673 118.939 119.800 -0.315 0.000 2.226 212 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 212 Q C 2.153 178.016 176.000 -0.227 0.000 0.975 212 Q CA 2.034 57.663 55.803 -0.289 0.000 0.866 212 Q CB -0.690 27.975 28.738 -0.122 0.000 0.915 212 Q HN 0.595 nan 8.270 nan 0.000 0.440 213 I N 1.116 121.591 120.570 -0.159 0.000 2.226 213 I HA -0.268 3.902 4.170 0.000 0.000 0.245 213 I C 2.334 178.401 176.117 -0.084 0.000 1.100 213 I CA 1.093 62.347 61.300 -0.076 0.000 1.374 213 I CB -0.272 37.728 38.000 -0.001 0.000 1.057 213 I HN 0.211 nan 8.210 nan 0.000 0.413 214 L N 0.140 121.269 121.223 -0.156 0.000 2.093 214 L HA -0.172 4.168 4.340 0.000 0.000 0.208 214 L C 2.446 179.182 176.870 -0.223 0.000 1.085 214 L CA 1.343 56.096 54.840 -0.145 0.000 0.755 214 L CB -0.695 41.246 42.059 -0.198 0.000 0.904 214 L HN 0.257 nan 8.230 nan 0.000 0.435 215 E N 0.417 120.373 120.200 -0.406 0.000 2.077 215 E HA -0.269 4.082 4.350 0.000 0.000 0.193 215 E C 2.111 178.601 176.600 -0.183 0.000 0.989 215 E CA 1.222 57.407 56.400 -0.358 0.000 0.800 215 E CB 0.038 29.456 29.700 -0.471 0.000 0.746 215 E HN 0.183 nan 8.360 nan 0.000 0.452 216 K N 0.588 120.899 120.400 -0.150 0.000 2.057 216 K HA -0.113 4.208 4.320 0.000 0.000 0.207 216 K C 1.944 178.510 176.600 -0.057 0.000 1.049 216 K CA 1.615 57.849 56.287 -0.087 0.000 0.931 216 K CB -0.716 31.743 32.500 -0.068 0.000 0.714 216 K HN 0.159 nan 8.250 nan 0.000 0.440 217 G N -0.123 108.654 108.800 -0.038 0.000 2.418 217 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 217 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 217 G C 1.635 176.531 174.900 -0.007 0.000 1.158 217 G CA 1.013 46.116 45.100 0.005 0.000 0.771 217 G HN 0.446 nan 8.290 nan 0.000 0.545 218 A N 1.231 124.033 122.820 -0.031 0.000 1.877 218 A HA 0.228 4.548 4.320 0.000 0.000 0.216 218 A C 2.831 180.391 177.584 -0.040 0.000 1.186 218 A CA 2.397 54.416 52.037 -0.029 0.000 0.620 218 A CB -0.855 18.117 19.000 -0.046 0.000 0.822 218 A HN 0.807 nan 8.150 nan 0.000 0.443 219 A N -0.443 122.343 122.820 -0.056 0.000 1.902 219 A HA -0.166 4.154 4.320 0.000 0.000 0.217 219 A C 2.138 179.682 177.584 -0.067 0.000 1.181 219 A CA 2.011 54.014 52.037 -0.058 0.000 0.623 219 A CB -0.442 18.522 19.000 -0.059 0.000 0.818 219 A HN 0.539 nan 8.150 nan 0.000 0.443 220 K N -0.555 119.807 120.400 -0.065 0.000 2.148 220 K HA -0.081 4.239 4.320 0.000 0.000 0.204 220 K C 2.199 178.718 176.600 -0.134 0.000 1.050 220 K CA 1.062 57.299 56.287 -0.083 0.000 0.942 220 K CB -0.120 32.346 32.500 -0.056 0.000 0.724 220 K HN 0.419 nan 8.250 nan 0.000 0.446 221 R N -0.468 119.970 120.500 -0.103 0.000 2.148 221 R HA -0.063 4.277 4.340 0.000 0.000 0.227 221 R C 2.037 178.226 176.300 -0.185 0.000 1.103 221 R CA 1.629 57.646 56.100 -0.138 0.000 0.983 221 R CB -0.155 30.146 30.300 0.001 0.000 0.874 221 R HN 0.213 nan 8.270 nan 0.000 0.451 222 T N -0.113 114.367 114.554 -0.122 0.000 2.777 222 T HA -0.148 4.202 4.350 0.000 0.000 0.266 222 T C 2.007 176.613 174.700 -0.158 0.000 1.040 222 T CA 1.896 63.929 62.100 -0.110 0.000 1.141 222 T CB -0.315 68.510 68.868 -0.071 0.000 0.868 222 T HN 0.508 nan 8.240 nan 0.000 0.444 223 T N 0.927 115.377 114.554 -0.172 0.000 2.821 223 T HA 0.096 4.446 4.350 0.000 0.000 0.267 223 T C 2.276 176.801 174.700 -0.293 0.000 1.046 223 T CA 1.011 63.001 62.100 -0.183 0.000 1.139 223 T CB -0.540 68.241 68.868 -0.146 0.000 0.871 223 T HN 0.312 nan 8.240 nan 0.000 0.454 224 A N 1.823 124.372 122.820 -0.451 0.000 1.933 224 A HA 0.357 4.677 4.320 0.000 0.000 0.218 224 A C 2.809 179.943 177.584 -0.751 0.000 1.175 224 A CA 1.762 53.321 52.037 -0.795 0.000 0.628 224 A CB -1.348 16.832 19.000 -1.366 0.000 0.814 224 A HN 0.769 nan 8.150 nan 0.000 0.444 225 A N -0.366 122.152 122.820 -0.502 0.000 1.933 225 A HA -0.095 4.225 4.320 0.000 0.000 0.218 225 A C 2.444 179.929 177.584 -0.165 0.000 1.175 225 A CA 2.436 54.338 52.037 -0.226 0.000 0.628 225 A CB -1.255 17.689 19.000 -0.092 0.000 0.814 225 A HN 0.781 nan 8.150 nan 0.000 0.444 226 T N -2.437 112.016 114.554 -0.168 0.000 2.904 226 T HA -0.052 4.299 4.350 0.000 0.000 0.267 226 T C 1.675 176.300 174.700 -0.124 0.000 1.059 226 T CA 1.471 63.501 62.100 -0.115 0.000 1.137 226 T CB -0.253 68.558 68.868 -0.095 0.000 0.879 226 T HN 0.209 nan 8.240 nan 0.000 0.467 227 L N -0.126 120.987 121.223 -0.183 0.000 2.270 227 L HA 0.551 4.891 4.340 0.000 0.000 0.210 227 L C 0.546 177.305 176.870 -0.186 0.000 1.104 227 L CA 0.963 55.702 54.840 -0.169 0.000 0.804 227 L CB -0.392 41.553 42.059 -0.191 0.000 0.937 227 L HN 0.343 nan 8.230 nan 0.000 0.450 228 M N 0.390 119.824 119.600 -0.276 0.000 2.321 228 M HA 0.271 4.751 4.480 0.000 0.000 0.315 228 M C -0.387 175.826 176.300 -0.145 0.000 1.052 228 M CA -0.228 54.877 55.300 -0.326 0.000 0.936 228 M CB 1.573 33.670 32.600 -0.839 0.000 1.639 228 M HN 0.003 nan 8.290 nan 0.000 0.433 229 N N 1.825 120.538 118.700 0.023 0.000 2.412 229 N HA 0.220 4.960 4.740 0.000 0.000 0.258 229 N C 0.459 176.070 175.510 0.168 0.000 1.236 229 N CA 0.161 53.273 53.050 0.102 0.000 0.882 229 N CB 0.473 39.038 38.487 0.130 0.000 1.066 229 N HN 0.947 nan 8.380 nan 0.000 0.465 230 A N 1.568 124.450 122.820 0.103 0.000 2.665 230 A HA -0.285 4.035 4.320 0.000 0.000 0.301 230 A C 0.962 178.632 177.584 0.144 0.000 1.509 230 A CA 0.856 52.951 52.037 0.097 0.000 0.789 230 A CB -2.290 16.751 19.000 0.067 0.000 1.024 230 A HN 0.912 nan 8.150 nan 0.000 0.460 231 Y N 1.420 121.720 120.300 0.001 0.000 2.114 231 Y HA -0.305 4.245 4.550 0.000 0.000 0.282 231 Y C 2.620 178.530 175.900 0.017 0.000 1.165 231 Y CA 3.205 61.287 58.100 -0.030 0.000 1.148 231 Y CB -0.294 38.029 38.460 -0.228 0.000 0.972 231 Y HN 0.938 nan 8.280 nan 0.000 0.504 232 S N -1.867 113.875 115.700 0.070 0.000 2.474 232 S HA -0.131 4.339 4.470 0.000 0.000 0.235 232 S C 1.857 176.409 174.600 -0.079 0.000 0.997 232 S CA 1.282 59.479 58.200 -0.004 0.000 0.949 232 S CB -0.442 62.793 63.200 0.058 0.000 0.766 232 S HN 0.392 nan 8.310 nan 0.000 0.517 233 S N 1.325 116.982 115.700 -0.072 0.000 2.475 233 S HA 0.250 4.720 4.470 0.000 0.000 0.224 233 S C 1.756 176.261 174.600 -0.158 0.000 1.042 233 S CA -0.088 58.055 58.200 -0.096 0.000 0.935 233 S CB 0.011 63.176 63.200 -0.059 0.000 0.801 233 S HN 0.544 nan 8.310 nan 0.000 0.509 234 R N 1.584 121.993 120.500 -0.152 0.000 2.334 234 R HA 0.210 4.550 4.340 0.000 0.000 0.212 234 R C 0.491 176.582 176.300 -0.347 0.000 0.897 234 R CA 0.086 56.050 56.100 -0.226 0.000 1.056 234 R CB 0.318 30.517 30.300 -0.168 0.000 1.046 234 R HN 0.324 nan 8.270 nan 0.000 0.513 235 S N 0.305 115.783 115.700 -0.369 0.000 2.616 235 S HA 0.278 4.748 4.470 0.000 0.000 0.277 235 S C -0.327 174.054 174.600 -0.366 0.000 1.234 235 S CA -0.770 57.195 58.200 -0.392 0.000 1.028 235 S CB 1.235 63.988 63.200 -0.745 0.000 0.988 235 S HN 0.116 nan 8.310 nan 0.000 0.522 236 H N 1.185 120.234 119.070 -0.036 0.000 2.459 236 H HA 0.554 5.110 4.556 0.000 0.000 0.332 236 H C -0.300 175.065 175.328 0.062 0.000 1.094 236 H CA -0.418 55.647 56.048 0.028 0.000 1.224 236 H CB 1.720 31.522 29.762 0.067 0.000 1.449 236 H HN 0.829 nan 8.280 nan 0.000 0.484 237 S N 2.117 117.929 115.700 0.187 0.000 2.502 237 S HA 0.482 4.952 4.470 0.000 0.000 0.304 237 S C -0.561 174.138 174.600 0.166 0.000 1.097 237 S CA -0.778 57.524 58.200 0.170 0.000 1.045 237 S CB 1.430 64.722 63.200 0.153 0.000 1.019 237 S HN 0.259 nan 8.310 nan 0.000 0.481 238 V N 4.507 124.509 119.914 0.147 0.000 2.326 238 V HA 0.447 4.568 4.120 0.000 0.000 0.281 238 V C -1.014 175.150 176.094 0.117 0.000 1.015 238 V CA -0.586 61.780 62.300 0.110 0.000 0.823 238 V CB 0.407 32.269 31.823 0.066 0.000 1.009 238 V HN 0.900 nan 8.190 nan 0.000 0.436 239 F N 4.043 124.003 119.950 0.016 0.000 2.371 239 F HA 0.610 5.137 4.527 0.000 0.000 0.363 239 F C 0.559 176.361 175.800 0.003 0.000 1.122 239 F CA 0.067 58.077 58.000 0.017 0.000 1.129 239 F CB 1.175 40.186 39.000 0.018 0.000 1.173 239 F HN 0.428 nan 8.300 nan 0.000 0.489 240 S N 4.878 120.514 115.700 -0.108 0.000 2.472 240 S HA 0.620 5.090 4.470 0.000 0.000 0.303 240 S C -1.021 173.573 174.600 -0.011 0.000 1.099 240 S CA -0.753 57.444 58.200 -0.005 0.000 1.077 240 S CB 1.873 65.047 63.200 -0.043 0.000 1.031 240 S HN 0.536 nan 8.310 nan 0.000 0.487 241 V N 4.008 123.980 119.914 0.097 0.000 2.409 241 V HA 0.543 4.664 4.120 0.000 0.000 0.290 241 V C -0.699 175.429 176.094 0.055 0.000 1.017 241 V CA -0.101 62.262 62.300 0.104 0.000 0.841 241 V CB 1.348 33.282 31.823 0.184 0.000 1.003 241 V HN 0.907 nan 8.190 nan 0.000 0.426 242 T N 8.562 123.145 114.554 0.048 0.000 2.767 242 T HA 0.608 4.958 4.350 0.000 0.000 0.284 242 T C -0.215 174.534 174.700 0.080 0.000 0.973 242 T CA -0.045 62.084 62.100 0.048 0.000 0.996 242 T CB 0.869 69.782 68.868 0.076 0.000 0.927 242 T HN 0.567 nan 8.240 nan 0.000 0.456 243 I N 3.436 124.024 120.570 0.029 0.000 2.382 243 I HA 0.296 4.466 4.170 0.000 0.000 0.285 243 I C -0.394 175.743 176.117 0.033 0.000 1.007 243 I CA -0.866 60.467 61.300 0.054 0.000 1.142 243 I CB 0.888 38.873 38.000 -0.025 0.000 1.289 243 I HN 0.582 nan 8.210 nan 0.000 0.453 244 H N 6.823 125.923 119.070 0.050 0.000 2.652 244 H HA 0.554 5.111 4.556 0.000 0.000 0.298 244 H C -0.432 174.948 175.328 0.086 0.000 1.076 244 H CA 0.076 56.150 56.048 0.044 0.000 1.360 244 H CB 0.950 30.733 29.762 0.034 0.000 1.421 244 H HN 0.462 nan 8.280 nan 0.000 0.464 245 M N 2.350 122.023 119.600 0.122 0.000 2.602 245 M HA 0.378 4.858 4.480 0.000 0.000 0.312 245 M C -0.312 176.041 176.300 0.088 0.000 1.181 245 M CA -0.734 54.640 55.300 0.124 0.000 0.910 245 M CB 2.389 35.019 32.600 0.049 0.000 1.723 245 M HN 0.375 nan 8.290 nan 0.000 0.459 246 K N 1.853 122.311 120.400 0.098 0.000 2.895 246 K HA 0.199 4.519 4.320 0.000 0.000 0.191 246 K C -1.233 175.404 176.600 0.062 0.000 1.117 246 K CA -0.142 56.185 56.287 0.065 0.000 0.988 246 K CB 0.976 33.515 32.500 0.065 0.000 1.181 246 K HN 0.725 nan 8.250 nan 0.000 0.598 247 E N 1.760 121.985 120.200 0.042 0.000 2.290 247 E HA 0.108 4.459 4.350 0.000 0.000 0.277 247 E C -1.030 175.586 176.600 0.026 0.000 1.035 247 E CA 0.054 56.475 56.400 0.034 0.000 0.873 247 E CB 0.916 30.624 29.700 0.013 0.000 1.029 247 E HN 0.252 nan 8.360 nan 0.000 0.419 248 T N 4.417 118.989 114.554 0.030 0.000 2.842 248 T HA 0.164 4.514 4.350 0.000 0.000 0.308 248 T C -0.015 174.697 174.700 0.020 0.000 1.041 248 T CA -0.668 61.446 62.100 0.023 0.000 0.964 248 T CB 0.976 69.859 68.868 0.025 0.000 0.972 248 T HN 0.623 nan 8.240 nan 0.000 0.460 249 T N 1.114 115.676 114.554 0.014 0.000 2.734 249 T HA 0.106 4.456 4.350 0.000 0.000 0.314 249 T C 1.968 176.676 174.700 0.013 0.000 1.057 249 T CA -0.839 61.268 62.100 0.012 0.000 1.047 249 T CB 0.290 69.163 68.868 0.008 0.000 0.991 249 T HN 0.510 nan 8.240 nan 0.000 0.540 250 I N -1.356 119.222 120.570 0.012 0.000 2.953 250 I HA -0.070 4.100 4.170 0.000 0.000 0.271 250 I C 0.566 176.690 176.117 0.010 0.000 1.286 250 I CA 1.063 62.370 61.300 0.012 0.000 1.449 250 I CB -1.492 36.514 38.000 0.011 0.000 1.086 250 I HN 0.436 nan 8.210 nan 0.000 0.483 251 D N 2.394 122.799 120.400 0.009 0.000 2.297 251 D HA 0.223 4.863 4.640 0.000 0.000 0.233 251 D C 1.768 178.073 176.300 0.008 0.000 1.056 251 D CA 1.857 55.862 54.000 0.008 0.000 0.938 251 D CB -0.276 40.528 40.800 0.007 0.000 1.048 251 D HN 0.463 nan 8.370 nan 0.000 0.442 252 G N 0.353 109.158 108.800 0.008 0.000 4.495 252 G HA2 -0.017 3.943 3.960 0.000 0.000 0.223 252 G HA3 -0.017 3.943 3.960 0.000 0.000 0.223 252 G C -0.827 174.077 174.900 0.008 0.000 0.843 252 G CA -0.540 44.566 45.100 0.009 0.000 1.235 252 G HN 0.107 nan 8.290 nan 0.000 0.745 253 E N 1.304 121.508 120.200 0.007 0.000 2.174 253 E HA 0.461 4.811 4.350 0.000 0.000 0.282 253 E C -0.469 176.135 176.600 0.007 0.000 0.992 253 E CA -0.649 55.755 56.400 0.005 0.000 0.803 253 E CB 1.085 30.787 29.700 0.003 0.000 1.090 253 E HN 0.513 nan 8.360 nan 0.000 0.396 254 E N 3.133 123.337 120.200 0.007 0.000 2.073 254 E HA 0.232 4.582 4.350 0.000 0.000 0.269 254 E C -0.839 175.763 176.600 0.004 0.000 0.917 254 E CA -0.733 55.672 56.400 0.010 0.000 0.757 254 E CB 0.640 30.348 29.700 0.013 0.000 1.111 254 E HN 0.186 nan 8.360 nan 0.000 0.410 255 L N 4.146 125.369 121.223 0.001 0.000 2.261 255 L HA 0.299 4.639 4.340 0.000 0.000 0.289 255 L C -0.357 176.509 176.870 -0.008 0.000 1.059 255 L CA -0.919 53.915 54.840 -0.010 0.000 0.816 255 L CB 0.928 42.976 42.059 -0.019 0.000 1.191 255 L HN 0.555 nan 8.230 nan 0.000 0.431 256 V N 5.212 125.119 119.914 -0.011 0.000 2.368 256 V HA 0.320 4.440 4.120 0.000 0.000 0.266 256 V C 0.449 176.521 176.094 -0.037 0.000 1.045 256 V CA -0.540 61.756 62.300 -0.007 0.000 0.899 256 V CB 0.782 32.607 31.823 0.003 0.000 1.006 256 V HN 0.680 nan 8.190 nan 0.000 0.470 257 K N 5.433 125.806 120.400 -0.045 0.000 2.375 257 K HA 0.736 5.056 4.320 0.000 0.000 0.249 257 K C -1.204 175.325 176.600 -0.119 0.000 0.942 257 K CA -0.760 55.472 56.287 -0.092 0.000 0.806 257 K CB 2.949 35.389 32.500 -0.100 0.000 1.227 257 K HN 0.460 nan 8.250 nan 0.000 0.430 258 I N 1.354 121.823 120.570 -0.169 0.000 2.439 258 I HA 0.370 4.540 4.170 0.000 0.000 0.285 258 I C -0.145 175.867 176.117 -0.175 0.000 1.021 258 I CA -0.690 60.464 61.300 -0.243 0.000 1.091 258 I CB 2.118 39.924 38.000 -0.323 0.000 1.242 258 I HN 0.683 nan 8.210 nan 0.000 0.439 259 G N 4.906 113.622 108.800 -0.140 0.000 2.542 259 G HA2 0.635 4.595 3.960 0.000 0.000 0.311 259 G HA3 0.635 4.595 3.960 0.000 0.000 0.311 259 G C -1.520 173.348 174.900 -0.052 0.000 1.298 259 G CA -0.551 44.502 45.100 -0.078 0.000 0.973 259 G HN 0.510 nan 8.290 nan 0.000 0.487 260 K N 1.256 121.643 120.400 -0.023 0.000 2.443 260 K HA 0.590 4.911 4.320 0.000 0.000 0.252 260 K C -1.828 174.775 176.600 0.006 0.000 0.933 260 K CA -0.825 55.457 56.287 -0.008 0.000 0.792 260 K CB 2.203 34.695 32.500 -0.013 0.000 1.185 260 K HN 0.351 nan 8.250 nan 0.000 0.425 261 L N 3.804 125.037 121.223 0.017 0.000 2.333 261 L HA 0.474 4.814 4.340 0.000 0.000 0.280 261 L C -1.614 175.272 176.870 0.027 0.000 1.004 261 L CA -0.123 54.727 54.840 0.018 0.000 0.820 261 L CB 1.468 43.544 42.059 0.029 0.000 1.247 261 L HN 0.634 nan 8.230 nan 0.000 0.416 262 N N 5.684 124.375 118.700 -0.015 0.000 2.424 262 N HA 0.584 5.324 4.740 0.000 0.000 0.271 262 N C -1.357 174.117 175.510 -0.059 0.000 0.985 262 N CA -0.446 52.586 53.050 -0.030 0.000 0.921 262 N CB 1.451 39.883 38.487 -0.093 0.000 1.149 262 N HN 0.493 nan 8.380 nan 0.000 0.492 263 L N 2.710 123.947 121.223 0.023 0.000 2.294 263 L HA 0.489 4.829 4.340 0.000 0.000 0.283 263 L C -0.835 176.045 176.870 0.016 0.000 1.015 263 L CA -0.971 53.872 54.840 0.006 0.000 0.831 263 L CB 1.109 43.195 42.059 0.045 0.000 1.217 263 L HN 0.244 nan 8.230 nan 0.000 0.420 264 V N 1.782 121.657 119.914 -0.065 0.000 2.347 264 V HA 0.231 4.351 4.120 0.000 0.000 0.280 264 V C -0.296 175.873 176.094 0.125 0.000 1.021 264 V CA -0.503 61.806 62.300 0.014 0.000 0.847 264 V CB 1.742 33.499 31.823 -0.110 0.000 0.990 264 V HN 0.580 nan 8.190 nan 0.000 0.444 265 D N 5.472 125.954 120.400 0.137 0.000 2.443 265 D HA 0.353 4.993 4.640 0.000 0.000 0.221 265 D C -0.062 176.328 176.300 0.150 0.000 1.097 265 D CA -0.184 53.890 54.000 0.123 0.000 0.865 265 D CB 0.812 41.660 40.800 0.080 0.000 1.034 265 D HN 0.384 nan 8.370 nan 0.000 0.511 266 L N 1.914 123.252 121.223 0.192 0.000 2.464 266 L HA 0.348 4.688 4.340 0.000 0.000 0.264 266 L C 1.247 178.094 176.870 -0.038 0.000 1.199 266 L CA -0.775 54.204 54.840 0.232 0.000 0.818 266 L CB 0.593 42.804 42.059 0.253 0.000 1.102 266 L HN 0.358 nan 8.230 nan 0.000 0.473 267 A N 1.414 124.067 122.820 -0.279 0.000 2.466 267 A HA 0.387 4.707 4.320 0.000 0.000 0.238 267 A C 0.690 178.106 177.584 -0.281 0.000 1.074 267 A CA 0.123 51.907 52.037 -0.421 0.000 0.774 267 A CB -0.106 18.461 19.000 -0.721 0.000 1.015 267 A HN 0.827 nan 8.150 nan 0.000 0.498 268 G N 0.196 108.849 108.800 -0.244 0.000 2.353 268 G HA2 0.316 4.276 3.960 0.000 0.000 0.239 268 G HA3 0.316 4.276 3.960 0.000 0.000 0.239 268 G C 1.020 175.751 174.900 -0.282 0.000 1.295 268 G CA 0.382 45.338 45.100 -0.240 0.000 0.884 268 G HN 1.483 nan 8.290 nan 0.000 0.537 269 S N 0.827 116.291 115.700 -0.393 0.000 2.562 269 S HA 0.002 4.472 4.470 0.000 0.000 0.221 269 S C 0.993 175.465 174.600 -0.213 0.000 0.975 269 S CA 0.332 58.287 58.200 -0.409 0.000 0.918 269 S CB -0.134 62.586 63.200 -0.800 0.000 0.772 269 S HN 0.805 nan 8.310 nan 0.000 0.531 270 E N 2.409 122.509 120.200 -0.166 0.000 2.418 270 E HA 0.127 4.477 4.350 0.000 0.000 0.261 270 E C -0.341 176.217 176.600 -0.071 0.000 1.070 270 E CA -0.155 56.186 56.400 -0.098 0.000 0.931 270 E CB 0.363 30.013 29.700 -0.082 0.000 0.954 270 E HN 0.360 nan 8.360 nan 0.000 0.439 288 I N -0.265 120.281 120.570 -0.041 0.000 2.404 288 I HA 0.531 4.701 4.170 0.000 0.000 0.293 288 I C -1.318 174.771 176.117 -0.047 0.000 0.992 288 I CA -0.530 60.751 61.300 -0.033 0.000 1.149 288 I CB 1.793 39.783 38.000 -0.016 0.000 1.315 288 I HN 0.282 nan 8.210 nan 0.000 0.446 289 N N 4.330 123.011 118.700 -0.031 0.000 2.609 289 N HA 0.123 4.863 4.740 0.000 0.000 0.234 289 N C 0.787 176.316 175.510 0.033 0.000 1.001 289 N CA -0.456 52.586 53.050 -0.014 0.000 0.926 289 N CB 1.033 39.514 38.487 -0.010 0.000 1.130 289 N HN 0.732 nan 8.380 nan 0.000 0.510 290 Q N 1.390 121.204 119.800 0.023 0.000 2.096 290 Q HA -0.110 4.231 4.340 0.000 0.000 0.204 290 Q C 1.235 177.256 176.000 0.035 0.000 0.982 290 Q CA 1.855 57.674 55.803 0.026 0.000 0.850 290 Q CB -0.110 28.637 28.738 0.015 0.000 0.901 290 Q HN 0.576 nan 8.270 nan 0.000 0.422 291 S N -0.274 115.455 115.700 0.048 0.000 2.368 291 S HA -0.092 4.378 4.470 0.000 0.000 0.224 291 S C 1.623 176.218 174.600 -0.008 0.000 1.029 291 S CA 0.982 59.167 58.200 -0.025 0.000 0.988 291 S CB -0.358 62.737 63.200 -0.176 0.000 0.838 291 S HN 0.379 nan 8.310 nan 0.000 0.462 292 L N 1.291 122.594 121.223 0.134 0.000 2.027 292 L HA 0.014 4.355 4.340 0.000 0.000 0.206 292 L C 1.962 178.898 176.870 0.110 0.000 1.074 292 L CA 1.394 56.332 54.840 0.164 0.000 0.745 292 L CB -0.666 41.498 42.059 0.175 0.000 0.898 292 L HN 0.189 nan 8.230 nan 0.000 0.433 293 L N -0.811 120.458 121.223 0.078 0.000 2.012 293 L HA -0.213 4.127 4.340 0.000 0.000 0.210 293 L C 2.481 179.382 176.870 0.050 0.000 1.073 293 L CA 2.279 57.157 54.840 0.063 0.000 0.748 293 L CB -1.388 40.694 42.059 0.039 0.000 0.891 293 L HN 0.315 nan 8.230 nan 0.000 0.431 294 T N -0.641 113.931 114.554 0.031 0.000 2.821 294 T HA -0.167 4.183 4.350 0.000 0.000 0.267 294 T C 1.828 176.528 174.700 -0.000 0.000 1.046 294 T CA 1.206 63.310 62.100 0.006 0.000 1.139 294 T CB -0.338 68.531 68.868 0.002 0.000 0.871 294 T HN 0.180 nan 8.240 nan 0.000 0.454 295 L N 1.812 123.048 121.223 0.021 0.000 2.012 295 L HA 0.030 4.370 4.340 0.000 0.000 0.210 295 L C 2.539 179.426 176.870 0.028 0.000 1.073 295 L CA 2.184 57.034 54.840 0.017 0.000 0.748 295 L CB -1.278 40.806 42.059 0.041 0.000 0.891 295 L HN 0.279 nan 8.230 nan 0.000 0.431 296 G N -0.922 107.951 108.800 0.122 0.000 2.418 296 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 296 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 296 G C 1.747 176.632 174.900 -0.025 0.000 1.158 296 G CA 0.877 46.052 45.100 0.126 0.000 0.771 296 G HN 0.435 nan 8.290 nan 0.000 0.545 297 R N -0.368 120.119 120.500 -0.021 0.000 2.115 297 R HA 0.060 4.401 4.340 0.000 0.000 0.230 297 R C 2.625 178.850 176.300 -0.126 0.000 1.111 297 R CA 0.786 56.848 56.100 -0.063 0.000 0.976 297 R CB -0.397 29.876 30.300 -0.046 0.000 0.870 297 R HN 0.283 nan 8.270 nan 0.000 0.445 298 V N 1.251 121.078 119.914 -0.144 0.000 2.358 298 V HA -0.228 3.892 4.120 0.000 0.000 0.246 298 V C 2.180 178.151 176.094 -0.205 0.000 1.047 298 V CA 1.699 63.862 62.300 -0.228 0.000 1.035 298 V CB -0.329 31.377 31.823 -0.195 0.000 0.658 298 V HN 0.270 nan 8.190 nan 0.000 0.452 299 I N -0.114 120.347 120.570 -0.181 0.000 2.226 299 I HA -0.245 3.926 4.170 0.000 0.000 0.245 299 I C 2.528 178.527 176.117 -0.197 0.000 1.100 299 I CA 1.852 63.025 61.300 -0.211 0.000 1.374 299 I CB -0.643 37.163 38.000 -0.323 0.000 1.057 299 I HN 0.314 nan 8.210 nan 0.000 0.413 300 T N 0.698 115.144 114.554 -0.180 0.000 2.746 300 T HA -0.150 4.201 4.350 0.000 0.000 0.267 300 T C 1.999 176.626 174.700 -0.122 0.000 1.039 300 T CA 1.490 63.505 62.100 -0.141 0.000 1.142 300 T CB -0.252 68.553 68.868 -0.106 0.000 0.866 300 T HN 0.487 nan 8.240 nan 0.000 0.444 301 A N 0.775 123.512 122.820 -0.138 0.000 1.968 301 A HA 0.126 4.447 4.320 0.000 0.000 0.217 301 A C 2.257 179.765 177.584 -0.126 0.000 1.169 301 A CA 0.902 52.859 52.037 -0.133 0.000 0.638 301 A CB -0.630 18.260 19.000 -0.183 0.000 0.812 301 A HN 0.463 nan 8.150 nan 0.000 0.446 302 L N -0.135 121.004 121.223 -0.140 0.000 2.072 302 L HA -0.117 4.223 4.340 0.000 0.000 0.205 302 L C 2.574 179.393 176.870 -0.085 0.000 1.079 302 L CA 1.446 56.224 54.840 -0.105 0.000 0.752 302 L CB -0.394 41.608 42.059 -0.096 0.000 0.906 302 L HN 0.438 nan 8.230 nan 0.000 0.436 303 V N -3.825 116.029 119.914 -0.100 0.000 2.951 303 V HA -0.053 4.067 4.120 0.000 0.000 0.255 303 V C 1.510 177.561 176.094 -0.073 0.000 1.088 303 V CA 1.002 63.248 62.300 -0.090 0.000 1.109 303 V CB -0.351 31.405 31.823 -0.112 0.000 0.724 303 V HN 0.383 nan 8.190 nan 0.000 0.471 304 E N -0.050 120.108 120.200 -0.071 0.000 2.444 304 E HA 0.215 4.565 4.350 0.000 0.000 0.191 304 E C 0.169 176.742 176.600 -0.044 0.000 1.041 304 E CA -0.369 55.999 56.400 -0.054 0.000 0.883 304 E CB 0.125 29.794 29.700 -0.052 0.000 1.024 304 E HN 0.325 nan 8.360 nan 0.000 0.470 305 R N -0.029 120.444 120.500 -0.046 0.000 3.847 305 R HA -0.130 4.210 4.340 0.000 0.000 0.304 305 R C -0.504 175.779 176.300 -0.029 0.000 1.203 305 R CA 0.789 56.869 56.100 -0.034 0.000 0.835 305 R CB -3.252 27.033 30.300 -0.026 0.000 1.253 305 R HN 0.128 nan 8.270 nan 0.000 0.516 306 T N 2.264 116.795 114.554 -0.038 0.000 2.902 306 T HA 0.114 4.464 4.350 0.000 0.000 0.301 306 T C -0.357 174.334 174.700 -0.016 0.000 1.012 306 T CA -0.797 61.288 62.100 -0.026 0.000 1.151 306 T CB 1.123 69.969 68.868 -0.037 0.000 0.946 306 T HN 0.132 nan 8.240 nan 0.000 0.542 307 P HA -0.144 nan 4.420 nan 0.000 0.216 307 P C 0.294 177.636 177.300 0.070 0.000 1.150 307 P CA 1.266 64.388 63.100 0.036 0.000 0.837 307 P CB 0.078 31.803 31.700 0.041 0.000 0.786 308 H N 0.263 119.310 119.070 -0.038 0.000 2.519 308 H HA 0.412 4.968 4.556 0.000 0.000 0.316 308 H C -1.011 174.253 175.328 -0.106 0.000 1.065 308 H CA -0.677 55.342 56.048 -0.049 0.000 1.264 308 H CB 0.454 30.195 29.762 -0.036 0.000 1.413 308 H HN -0.300 nan 8.280 nan 0.000 0.465 309 V N 8.735 128.281 119.914 -0.613 0.000 2.370 309 V HA 0.249 4.370 4.120 0.000 0.000 0.283 309 V C -1.759 173.791 176.094 -0.906 0.000 1.023 309 V CA -1.588 60.281 62.300 -0.719 0.000 0.857 309 V CB 1.694 33.005 31.823 -0.853 0.000 0.985 309 V HN 0.859 nan 8.190 nan 0.000 0.443 310 P HA 0.024 nan 4.420 nan 0.000 0.261 310 P C 0.468 177.645 177.300 -0.206 0.000 1.650 310 P CA 0.028 62.901 63.100 -0.378 0.000 0.846 310 P CB -0.129 31.461 31.700 -0.184 0.000 1.758 311 Y N 1.312 121.537 120.300 -0.126 0.000 2.102 311 Y HA -0.204 4.346 4.550 0.000 0.000 0.280 311 Y C 2.458 178.340 175.900 -0.030 0.000 1.178 311 Y CA 1.620 59.684 58.100 -0.061 0.000 1.146 311 Y CB -1.103 37.329 38.460 -0.047 0.000 0.968 311 Y HN 0.091 nan 8.280 nan 0.000 0.504 312 R N 0.448 121.039 120.500 0.152 0.000 2.316 312 R HA -0.079 4.261 4.340 0.000 0.000 0.202 312 R C 1.354 177.691 176.300 0.061 0.000 1.029 312 R CA 0.719 56.877 56.100 0.097 0.000 1.018 312 R CB -0.293 30.066 30.300 0.098 0.000 0.888 312 R HN 0.526 nan 8.270 nan 0.000 0.471 313 E N 0.720 120.947 120.200 0.046 0.000 2.511 313 E HA -0.035 4.315 4.350 0.000 0.000 0.196 313 E C 0.132 176.746 176.600 0.022 0.000 1.066 313 E CA 0.366 56.784 56.400 0.031 0.000 0.871 313 E CB 0.270 29.983 29.700 0.021 0.000 0.863 313 E HN 0.198 nan 8.360 nan 0.000 0.520 314 S N -1.183 114.532 115.700 0.025 0.000 2.565 314 S HA 0.279 4.749 4.470 0.000 0.000 0.269 314 S C 0.111 174.720 174.600 0.015 0.000 1.153 314 S CA -0.980 57.228 58.200 0.014 0.000 0.835 314 S CB 1.863 65.066 63.200 0.004 0.000 1.122 314 S HN -0.102 nan 8.310 nan 0.000 0.462 315 K N 0.111 120.514 120.400 0.006 0.000 2.155 315 K HA 0.035 4.355 4.320 0.000 0.000 0.203 315 K C 1.790 178.394 176.600 0.007 0.000 1.052 315 K CA 1.128 57.419 56.287 0.005 0.000 0.948 315 K CB -0.427 32.076 32.500 0.004 0.000 0.728 315 K HN 0.485 nan 8.250 nan 0.000 0.448 316 L N 1.565 122.775 121.223 -0.020 0.000 1.989 316 L HA -0.211 4.129 4.340 0.000 0.000 0.211 316 L C 2.321 179.213 176.870 0.035 0.000 1.071 316 L CA 2.249 57.070 54.840 -0.032 0.000 0.749 316 L CB -0.973 40.981 42.059 -0.176 0.000 0.890 316 L HN 0.302 nan 8.230 nan 0.000 0.431 317 T N -3.475 111.107 114.554 0.048 0.000 3.007 317 T HA -0.132 4.218 4.350 0.000 0.000 0.270 317 T C 1.968 176.738 174.700 0.117 0.000 1.107 317 T CA 1.091 63.261 62.100 0.118 0.000 1.118 317 T CB -0.404 68.546 68.868 0.137 0.000 0.889 317 T HN 0.373 nan 8.240 nan 0.000 0.506 318 R N 0.345 120.886 120.500 0.067 0.000 2.080 318 R HA 0.331 4.671 4.340 0.000 0.000 0.222 318 R C 2.464 178.768 176.300 0.006 0.000 1.107 318 R CA 0.907 57.027 56.100 0.033 0.000 0.980 318 R CB -0.333 29.985 30.300 0.030 0.000 0.879 318 R HN 0.381 nan 8.270 nan 0.000 0.439 319 I N 0.805 121.387 120.570 0.020 0.000 2.286 319 I HA -0.232 3.938 4.170 0.000 0.000 0.248 319 I C 1.356 177.484 176.117 0.018 0.000 1.115 319 I CA 1.359 62.670 61.300 0.018 0.000 1.392 319 I CB 0.054 38.070 38.000 0.027 0.000 1.065 319 I HN 0.129 nan 8.210 nan 0.000 0.418 320 L N 0.768 122.019 121.223 0.047 0.000 2.965 320 L HA 0.107 4.447 4.340 0.000 0.000 0.254 320 L C 2.039 178.944 176.870 0.058 0.000 1.220 320 L CA -0.126 54.757 54.840 0.072 0.000 1.023 320 L CB -0.067 42.093 42.059 0.169 0.000 1.355 320 L HN 0.269 nan 8.230 nan 0.000 0.545 321 Q N -0.555 119.214 119.800 -0.051 0.000 2.181 321 Q HA -0.268 4.073 4.340 0.000 0.000 0.205 321 Q C 1.145 177.009 176.000 -0.227 0.000 0.980 321 Q CA 2.034 57.683 55.803 -0.257 0.000 0.862 321 Q CB -0.303 28.040 28.738 -0.658 0.000 0.905 321 Q HN 0.320 nan 8.270 nan 0.000 0.429 322 D N 0.338 120.663 120.400 -0.125 0.000 2.371 322 D HA -0.014 4.626 4.640 0.000 0.000 0.221 322 D C 0.952 177.253 176.300 0.001 0.000 0.986 322 D CA 0.704 54.661 54.000 -0.072 0.000 0.899 322 D CB 0.083 40.854 40.800 -0.049 0.000 0.902 322 D HN 0.232 nan 8.370 nan 0.000 0.530 323 S N -1.000 114.732 115.700 0.053 0.000 2.524 323 S HA 0.204 4.674 4.470 0.000 0.000 0.216 323 S C 0.596 175.308 174.600 0.186 0.000 0.987 323 S CA -0.119 58.160 58.200 0.131 0.000 0.909 323 S CB 0.442 63.751 63.200 0.182 0.000 0.781 323 S HN 0.215 nan 8.310 nan 0.000 0.521 324 L N 1.545 122.867 121.223 0.165 0.000 2.387 324 L HA 0.507 4.848 4.340 0.000 0.000 0.259 324 L C 0.902 177.886 176.870 0.190 0.000 1.050 324 L CA -0.531 54.419 54.840 0.183 0.000 0.922 324 L CB 0.648 42.856 42.059 0.249 0.000 1.280 324 L HN 0.254 nan 8.230 nan 0.000 0.449 325 G N 1.372 110.237 108.800 0.110 0.000 2.160 325 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 325 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 325 G C 0.365 175.308 174.900 0.071 0.000 1.022 325 G CA 0.094 45.249 45.100 0.092 0.000 0.741 325 G HN 0.793 nan 8.290 nan 0.000 0.508 326 G N -1.047 107.777 108.800 0.040 0.000 3.019 326 G HA2 0.597 4.557 3.960 0.000 0.000 0.152 326 G HA3 0.597 4.557 3.960 0.000 0.000 0.152 326 G C 0.651 175.553 174.900 0.004 0.000 1.320 326 G CA -0.314 44.787 45.100 0.003 0.000 1.013 326 G HN 0.318 nan 8.290 nan 0.000 0.593 327 R N -0.531 119.968 120.500 -0.001 0.000 2.468 327 R HA 0.254 4.594 4.340 0.000 0.000 0.280 327 R C -0.153 176.150 176.300 0.004 0.000 0.963 327 R CA 0.016 56.118 56.100 0.003 0.000 1.083 327 R CB 0.601 30.910 30.300 0.014 0.000 1.200 327 R HN 0.259 nan 8.270 nan 0.000 0.541 328 T N 0.992 115.550 114.554 0.006 0.000 2.875 328 T HA 0.210 4.560 4.350 0.000 0.000 0.284 328 T C -0.214 174.484 174.700 -0.003 0.000 0.995 328 T CA -0.554 61.550 62.100 0.008 0.000 1.060 328 T CB 1.763 70.640 68.868 0.015 0.000 0.967 328 T HN 0.133 nan 8.240 nan 0.000 0.476 329 R N 2.484 122.970 120.500 -0.024 0.000 2.248 329 R HA 0.365 4.706 4.340 0.000 0.000 0.328 329 R C -0.049 176.255 176.300 0.006 0.000 1.067 329 R CA -0.248 55.834 56.100 -0.030 0.000 0.924 329 R CB 0.110 30.368 30.300 -0.070 0.000 1.013 329 R HN 0.782 nan 8.270 nan 0.000 0.454 330 T N 0.434 115.012 114.554 0.040 0.000 2.907 330 T HA 0.587 4.937 4.350 0.000 0.000 0.292 330 T C -0.671 174.092 174.700 0.104 0.000 1.043 330 T CA -0.687 61.465 62.100 0.087 0.000 1.003 330 T CB 1.956 70.935 68.868 0.185 0.000 1.084 330 T HN 0.429 nan 8.240 nan 0.000 0.483 331 S N 1.304 117.083 115.700 0.131 0.000 2.570 331 S HA 0.721 5.191 4.470 0.000 0.000 0.286 331 S C -0.892 173.839 174.600 0.218 0.000 1.099 331 S CA -0.834 57.447 58.200 0.134 0.000 0.913 331 S CB 1.080 64.331 63.200 0.085 0.000 1.085 331 S HN 0.777 nan 8.310 nan 0.000 0.480 332 I N 2.102 122.785 120.570 0.189 0.000 2.465 332 I HA 0.479 4.650 4.170 0.000 0.000 0.291 332 I C -1.123 175.084 176.117 0.150 0.000 1.014 332 I CA -0.599 60.831 61.300 0.216 0.000 1.093 332 I CB 1.626 39.716 38.000 0.151 0.000 1.267 332 I HN 0.458 nan 8.210 nan 0.000 0.431 333 I N 5.559 126.225 120.570 0.159 0.000 2.354 333 I HA 0.439 4.609 4.170 0.000 0.000 0.286 333 I C 0.204 176.386 176.117 0.109 0.000 1.007 333 I CA -0.432 60.934 61.300 0.109 0.000 1.167 333 I CB 1.595 39.652 38.000 0.095 0.000 1.320 333 I HN 0.590 nan 8.210 nan 0.000 0.458 334 A N 4.836 127.683 122.820 0.044 0.000 2.269 334 A HA 0.584 4.904 4.320 0.000 0.000 0.302 334 A C 0.366 177.952 177.584 0.003 0.000 1.266 334 A CA -0.411 51.658 52.037 0.053 0.000 0.894 334 A CB 0.142 19.122 19.000 -0.033 0.000 1.147 334 A HN 0.700 nan 8.150 nan 0.000 0.537 335 T N 0.989 115.560 114.554 0.029 0.000 2.837 335 T HA 0.684 5.034 4.350 0.000 0.000 0.285 335 T C -0.022 174.660 174.700 -0.030 0.000 0.984 335 T CA -0.410 61.688 62.100 -0.003 0.000 1.049 335 T CB 0.452 69.323 68.868 0.005 0.000 0.947 335 T HN 0.933 nan 8.240 nan 0.000 0.472 336 I N -0.964 119.577 120.570 -0.048 0.000 3.074 336 I HA 0.812 4.983 4.170 0.000 0.000 0.310 336 I C -0.457 175.610 176.117 -0.083 0.000 1.153 336 I CA -1.231 60.032 61.300 -0.061 0.000 0.993 336 I CB 2.255 40.218 38.000 -0.061 0.000 1.237 336 I HN 0.673 nan 8.210 nan 0.000 0.443 337 S N 2.047 117.695 115.700 -0.087 0.000 2.549 337 S HA 0.640 5.110 4.470 0.000 0.000 0.297 337 S C -2.016 172.495 174.600 -0.148 0.000 1.115 337 S CA -1.558 56.568 58.200 -0.123 0.000 1.059 337 S CB 1.591 64.738 63.200 -0.088 0.000 1.046 337 S HN 0.695 nan 8.310 nan 0.000 0.506 338 P HA 0.255 nan 4.420 nan 0.000 0.261 338 P C 0.066 177.266 177.300 -0.167 0.000 1.268 338 P CA 0.010 62.926 63.100 -0.307 0.000 0.833 338 P CB 0.006 31.320 31.700 -0.644 0.000 1.231 339 A N 1.070 123.848 122.820 -0.069 0.000 2.401 339 A HA 0.320 4.640 4.320 0.000 0.000 0.259 339 A C 1.644 179.257 177.584 0.047 0.000 1.103 339 A CA 0.156 52.260 52.037 0.112 0.000 0.789 339 A CB 0.245 19.324 19.000 0.131 0.000 1.035 339 A HN 0.188 nan 8.150 nan 0.000 0.491 340 S N 2.033 117.749 115.700 0.026 0.000 2.442 340 S HA -0.138 4.332 4.470 0.000 0.000 0.236 340 S C 1.308 175.935 174.600 0.046 0.000 1.007 340 S CA 1.443 59.680 58.200 0.061 0.000 0.965 340 S CB -0.552 62.723 63.200 0.124 0.000 0.773 340 S HN 0.538 nan 8.310 nan 0.000 0.504 341 L N 2.104 123.341 121.223 0.024 0.000 2.275 341 L HA 0.110 4.450 4.340 0.000 0.000 0.215 341 L C 1.526 178.406 176.870 0.017 0.000 1.119 341 L CA 1.019 55.871 54.840 0.020 0.000 0.790 341 L CB -0.707 41.358 42.059 0.011 0.000 0.919 341 L HN 0.353 nan 8.230 nan 0.000 0.443 342 N N -0.479 118.230 118.700 0.014 0.000 2.279 342 N HA 0.055 4.795 4.740 0.000 0.000 0.226 342 N C 1.599 177.117 175.510 0.013 0.000 1.126 342 N CA -0.041 53.011 53.050 0.005 0.000 0.846 342 N CB 0.526 39.006 38.487 -0.011 0.000 1.050 342 N HN 0.178 nan 8.380 nan 0.000 0.502 343 L N 1.820 123.060 121.223 0.029 0.000 1.971 343 L HA -0.201 4.139 4.340 0.000 0.000 0.215 343 L C 2.321 179.213 176.870 0.038 0.000 1.072 343 L CA 1.998 56.863 54.840 0.041 0.000 0.758 343 L CB -0.596 41.496 42.059 0.055 0.000 0.889 343 L HN 0.203 nan 8.230 nan 0.000 0.433 344 E N -0.966 119.254 120.200 0.033 0.000 2.049 344 E HA -0.268 4.082 4.350 0.000 0.000 0.198 344 E C 1.975 178.591 176.600 0.026 0.000 1.007 344 E CA 1.666 58.085 56.400 0.032 0.000 0.809 344 E CB -0.130 29.586 29.700 0.026 0.000 0.749 344 E HN 0.565 nan 8.360 nan 0.000 0.450 345 E N -0.186 120.022 120.200 0.012 0.000 2.150 345 E HA -0.113 4.238 4.350 0.000 0.000 0.193 345 E C 2.187 178.788 176.600 0.002 0.000 0.985 345 E CA 1.307 57.707 56.400 0.000 0.000 0.814 345 E CB -0.310 29.378 29.700 -0.021 0.000 0.752 345 E HN 0.315 nan 8.360 nan 0.000 0.466 346 T N 1.841 116.396 114.554 0.002 0.000 2.777 346 T HA -0.053 4.297 4.350 0.000 0.000 0.266 346 T C 2.105 176.801 174.700 -0.006 0.000 1.040 346 T CA 0.656 62.753 62.100 -0.006 0.000 1.141 346 T CB -0.134 68.732 68.868 -0.002 0.000 0.868 346 T HN 0.088 nan 8.240 nan 0.000 0.444 347 L N 0.727 121.963 121.223 0.022 0.000 2.056 347 L HA -0.088 4.252 4.340 0.000 0.000 0.207 347 L C 2.882 179.766 176.870 0.023 0.000 1.078 347 L CA 1.096 55.956 54.840 0.034 0.000 0.749 347 L CB -0.647 41.466 42.059 0.090 0.000 0.901 347 L HN 0.290 nan 8.230 nan 0.000 0.433 348 S N -0.755 114.973 115.700 0.047 0.000 2.370 348 S HA -0.201 4.269 4.470 0.000 0.000 0.226 348 S C 1.994 176.656 174.600 0.104 0.000 1.033 348 S CA 2.105 60.351 58.200 0.076 0.000 1.011 348 S CB -0.182 63.057 63.200 0.066 0.000 0.852 348 S HN 0.414 nan 8.310 nan 0.000 0.457 349 T N 2.753 117.357 114.554 0.083 0.000 2.708 349 T HA 0.024 4.374 4.350 0.000 0.000 0.266 349 T C 1.758 176.502 174.700 0.074 0.000 1.037 349 T CA 1.548 63.733 62.100 0.141 0.000 1.146 349 T CB -0.440 68.483 68.868 0.092 0.000 0.865 349 T HN 0.320 nan 8.240 nan 0.000 0.435 350 L N 0.541 121.727 121.223 -0.061 0.000 2.017 350 L HA -0.118 4.222 4.340 0.000 0.000 0.208 350 L C 2.789 179.595 176.870 -0.107 0.000 1.073 350 L CA 1.409 56.138 54.840 -0.184 0.000 0.745 350 L CB -0.499 41.192 42.059 -0.612 0.000 0.894 350 L HN 0.212 nan 8.230 nan 0.000 0.432 351 E N -0.500 119.632 120.200 -0.114 0.000 2.118 351 E HA -0.281 4.069 4.350 0.000 0.000 0.195 351 E C 2.006 178.696 176.600 0.151 0.000 0.992 351 E CA 1.428 57.873 56.400 0.077 0.000 0.804 351 E CB -0.271 29.502 29.700 0.122 0.000 0.741 351 E HN 0.436 nan 8.360 nan 0.000 0.458 352 Y N -0.083 120.209 120.300 -0.013 0.000 2.200 352 Y HA -0.091 4.459 4.550 0.000 0.000 0.290 352 Y C 2.012 177.836 175.900 -0.127 0.000 1.137 352 Y CA 1.705 59.745 58.100 -0.099 0.000 1.163 352 Y CB -0.545 37.797 38.460 -0.197 0.000 0.988 352 Y HN 0.097 nan 8.280 nan 0.000 0.518 353 A N -1.095 121.837 122.820 0.187 0.000 2.015 353 A HA -0.204 4.116 4.320 0.000 0.000 0.219 353 A C 1.924 179.691 177.584 0.305 0.000 1.163 353 A CA 1.788 53.930 52.037 0.175 0.000 0.646 353 A CB -1.123 17.960 19.000 0.139 0.000 0.806 353 A HN 0.701 nan 8.150 nan 0.000 0.448 354 H N -0.160 119.051 119.070 0.235 0.000 2.357 354 H HA 0.028 4.585 4.556 0.000 0.000 0.301 354 H C 2.235 177.549 175.328 -0.024 0.000 1.082 354 H CA 1.794 57.885 56.048 0.070 0.000 1.342 354 H CB -0.042 29.725 29.762 0.008 0.000 1.389 354 H HN 0.421 nan 8.280 nan 0.000 0.511 355 R N -0.218 120.253 120.500 -0.047 0.000 2.096 355 R HA -0.060 4.280 4.340 0.000 0.000 0.235 355 R C 2.462 178.637 176.300 -0.208 0.000 1.127 355 R CA 0.918 56.926 56.100 -0.153 0.000 0.968 355 R CB -0.312 29.886 30.300 -0.170 0.000 0.861 355 R HN 0.354 nan 8.270 nan 0.000 0.440 356 A N 1.759 124.445 122.820 -0.223 0.000 2.024 356 A HA -0.211 4.109 4.320 0.000 0.000 0.220 356 A C 1.813 179.320 177.584 -0.128 0.000 1.164 356 A CA 1.426 53.342 52.037 -0.201 0.000 0.643 356 A CB -0.306 18.577 19.000 -0.195 0.000 0.806 356 A HN 0.252 nan 8.150 nan 0.000 0.451 357 K N 0.075 120.397 120.400 -0.129 0.000 2.211 357 K HA -0.118 4.202 4.320 0.000 0.000 0.204 357 K C 0.865 177.393 176.600 -0.120 0.000 1.047 357 K CA 1.242 57.459 56.287 -0.117 0.000 0.935 357 K CB -0.196 32.185 32.500 -0.198 0.000 0.728 357 K HN 0.444 nan 8.250 nan 0.000 0.452 358 N N 0.810 119.425 118.700 -0.142 0.000 2.461 358 N HA 0.037 4.777 4.740 0.000 0.000 0.188 358 N C 0.160 175.618 175.510 -0.086 0.000 1.134 358 N CA 0.471 53.453 53.050 -0.112 0.000 0.878 358 N CB 0.187 38.602 38.487 -0.119 0.000 0.972 358 N HN 0.183 nan 8.380 nan 0.000 0.456 359 I N 1.312 121.834 120.570 -0.081 0.000 2.474 359 I HA 0.132 4.302 4.170 0.000 0.000 0.287 359 I C 0.138 176.233 176.117 -0.036 0.000 1.048 359 I CA -0.151 61.113 61.300 -0.059 0.000 1.383 359 I CB 1.184 39.149 38.000 -0.058 0.000 1.412 359 I HN -0.166 nan 8.210 nan 0.000 0.531 360 L N 7.861 129.070 121.223 -0.024 0.000 2.356 360 L HA 0.504 4.844 4.340 0.000 0.000 0.277 360 L C -0.837 176.031 176.870 -0.002 0.000 0.996 360 L CA -0.341 54.489 54.840 -0.016 0.000 0.822 360 L CB 1.123 43.170 42.059 -0.020 0.000 1.256 360 L HN 0.799 nan 8.230 nan 0.000 0.413 361 N N 4.234 122.933 118.700 -0.002 0.000 2.284 361 N HA 0.645 5.385 4.740 0.000 0.000 0.289 361 N C -1.459 174.044 175.510 -0.011 0.000 1.179 361 N CA -0.922 52.131 53.050 0.004 0.000 0.774 361 N CB 2.540 41.039 38.487 0.020 0.000 1.548 361 N HN 0.497 nan 8.380 nan 0.000 0.473 362 K N 0.000 120.394 120.400 -0.009 0.000 2.780 362 K HA 0.000 4.320 4.320 0.000 0.000 0.191 362 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 362 K CB 0.000 32.470 32.500 -0.050 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543