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 1q3w_1_B DATA FIRST_RESID 35 DATA SEQUENCE SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK LCDSGELVAI DATA SEQUENCE KKVLQDKRFK NRELQIMRKL DHCNIVRLRY FFYSSGXXXD EVYLNLVLDY DATA SEQUENCE VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS FGICHRDIKP DATA SEQUENCE QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SYICSRYYRA PELIFGATDY DATA SEQUENCE TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG TPTREQIREM DATA SEQUENCE NPXXXXXKFP QIKAHPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHAR 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.591 174.600 -0.015 0.000 1.055 35 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 35 S CB 0.000 63.202 63.200 0.003 0.000 0.593 36 K N 1.095 121.487 120.400 -0.014 0.000 2.448 36 K HA 0.482 4.813 4.320 0.018 0.000 0.278 36 K C -1.255 175.312 176.600 -0.055 0.000 1.009 36 K CA -0.122 56.146 56.287 -0.032 0.000 0.995 36 K CB 0.230 32.718 32.500 -0.021 0.000 0.917 36 K HN 0.441 nan 8.250 nan 0.000 0.481 37 V N 3.790 123.648 119.914 -0.093 0.000 2.448 37 V HA 0.237 4.368 4.120 0.018 0.000 0.295 37 V C -0.421 175.527 176.094 -0.244 0.000 1.025 37 V CA -0.751 61.461 62.300 -0.147 0.000 0.859 37 V CB 1.926 33.677 31.823 -0.120 0.000 0.988 37 V HN 0.847 nan 8.190 nan 0.000 0.431 38 T N 3.282 117.569 114.554 -0.444 0.000 2.779 38 T HA 0.514 4.874 4.350 0.018 0.000 0.280 38 T C -0.128 174.169 174.700 -0.671 0.000 0.987 38 T CA -0.327 61.409 62.100 -0.607 0.000 0.966 38 T CB 1.316 69.652 68.868 -0.886 0.000 0.933 38 T HN 0.695 nan 8.240 nan 0.000 0.442 39 T N 3.134 117.423 114.554 -0.442 0.000 2.792 39 T HA 0.666 5.027 4.350 0.018 0.000 0.280 39 T C 0.011 174.492 174.700 -0.364 0.000 0.990 39 T CA -0.701 61.179 62.100 -0.368 0.000 0.960 39 T CB 1.094 69.816 68.868 -0.243 0.000 0.939 39 T HN 0.583 nan 8.240 nan 0.000 0.439 40 V N 0.368 120.030 119.914 -0.420 0.000 3.126 40 V HA 0.867 4.997 4.120 0.018 0.000 0.314 40 V C -0.751 175.130 176.094 -0.356 0.000 1.138 40 V CA -1.072 60.951 62.300 -0.463 0.000 1.034 40 V CB 1.988 33.252 31.823 -0.931 0.000 1.075 40 V HN 0.540 nan 8.190 nan 0.000 0.442 41 V N 2.066 121.817 119.914 -0.272 0.000 2.311 41 V HA 0.815 4.946 4.120 0.018 0.000 0.275 41 V C 0.563 176.556 176.094 -0.168 0.000 1.022 41 V CA 0.306 62.496 62.300 -0.183 0.000 0.830 41 V CB 0.414 32.176 31.823 -0.102 0.000 1.012 41 V HN 1.346 nan 8.190 nan 0.000 0.452 42 A N 3.676 126.376 122.820 -0.201 0.000 2.337 42 A HA 0.859 5.190 4.320 0.018 0.000 0.331 42 A C 0.131 177.653 177.584 -0.103 0.000 1.137 42 A CA -0.550 51.409 52.037 -0.129 0.000 0.807 42 A CB 1.268 20.194 19.000 -0.123 0.000 1.250 42 A HN 0.624 nan 8.150 nan 0.000 0.468 43 T N 3.455 117.848 114.554 -0.268 0.000 2.767 43 T HA 0.489 4.850 4.350 0.018 0.000 0.288 43 T C -2.649 172.016 174.700 -0.060 0.000 0.963 43 T CA -0.903 61.016 62.100 -0.301 0.000 1.019 43 T CB 1.030 69.421 68.868 -0.796 0.000 0.923 43 T HN 0.378 nan 8.240 nan 0.000 0.468 44 P HA 0.087 nan 4.420 nan 0.000 0.265 44 P C 1.192 178.557 177.300 0.107 0.000 1.193 44 P CA 0.099 63.225 63.100 0.044 0.000 0.765 44 P CB 0.438 32.154 31.700 0.026 0.000 0.823 45 G N 2.476 111.309 108.800 0.055 0.000 2.440 45 G HA2 -0.184 3.786 3.960 0.018 0.000 0.218 45 G HA3 -0.184 3.786 3.960 0.018 0.000 0.218 45 G C 0.447 175.394 174.900 0.078 0.000 1.154 45 G CA 0.926 46.107 45.100 0.134 0.000 0.767 45 G HN 0.479 nan 8.290 nan 0.000 0.552 46 Q N -1.839 117.970 119.800 0.016 0.000 2.240 46 Q HA 0.571 4.922 4.340 0.018 0.000 0.260 46 Q C 0.582 176.599 176.000 0.027 0.000 1.018 46 Q CA 0.404 56.214 55.803 0.012 0.000 0.898 46 Q CB 1.751 30.480 28.738 -0.015 0.000 1.301 46 Q HN 0.613 nan 8.270 nan 0.000 0.469 47 G N 0.862 109.679 108.800 0.028 0.000 2.642 47 G HA2 -0.159 3.812 3.960 0.018 0.000 0.231 47 G HA3 -0.159 3.812 3.960 0.018 0.000 0.231 47 G C -2.196 172.734 174.900 0.049 0.000 1.338 47 G CA -0.561 44.559 45.100 0.033 0.000 0.883 47 G HN 0.664 nan 8.290 nan 0.000 0.570 48 P HA 0.259 nan 4.420 nan 0.000 0.271 48 P C -0.654 176.685 177.300 0.064 0.000 1.216 48 P CA -0.115 63.015 63.100 0.050 0.000 0.771 48 P CB 0.804 32.528 31.700 0.039 0.000 0.864 49 D N 3.848 124.294 120.400 0.076 0.000 2.540 49 D HA -0.012 4.639 4.640 0.018 0.000 0.237 49 D C -0.378 175.958 176.300 0.059 0.000 1.181 49 D CA 0.161 54.216 54.000 0.092 0.000 1.119 49 D CB -0.106 40.761 40.800 0.113 0.000 1.119 49 D HN 0.124 nan 8.370 nan 0.000 0.498 50 R N 3.407 123.935 120.500 0.046 0.000 2.415 50 R HA 0.329 4.680 4.340 0.018 0.000 0.292 50 R C -2.495 173.819 176.300 0.023 0.000 1.295 50 R CA -1.768 54.351 56.100 0.031 0.000 1.137 50 R CB 1.254 31.573 30.300 0.032 0.000 1.135 50 R HN 0.203 nan 8.270 nan 0.000 0.560 51 P HA 0.009 nan 4.420 nan 0.000 0.269 51 P C -0.480 176.810 177.300 -0.016 0.000 1.215 51 P CA 0.078 63.166 63.100 -0.020 0.000 0.780 51 P CB 0.666 32.342 31.700 -0.039 0.000 0.898 52 Q N -0.502 119.277 119.800 -0.035 0.000 2.456 52 Q HA 0.483 4.834 4.340 0.018 0.000 0.284 52 Q C -1.097 174.830 176.000 -0.121 0.000 1.061 52 Q CA -1.068 54.705 55.803 -0.050 0.000 0.799 52 Q CB 1.627 30.362 28.738 -0.005 0.000 1.445 52 Q HN 0.294 nan 8.270 nan 0.000 0.411 53 E N 0.745 120.875 120.200 -0.117 0.000 2.344 53 E HA 0.341 4.701 4.350 0.018 0.000 0.270 53 E C -0.964 175.514 176.600 -0.204 0.000 1.021 53 E CA -0.260 56.045 56.400 -0.159 0.000 0.887 53 E CB 1.438 31.065 29.700 -0.123 0.000 0.997 53 E HN 0.280 nan 8.360 nan 0.000 0.429 54 V N 2.730 122.479 119.914 -0.274 0.000 2.577 54 V HA 0.270 4.401 4.120 0.018 0.000 0.303 54 V C -0.371 175.587 176.094 -0.227 0.000 1.042 54 V CA -0.700 61.425 62.300 -0.292 0.000 0.872 54 V CB 2.113 33.633 31.823 -0.506 0.000 0.998 54 V HN 0.572 nan 8.190 nan 0.000 0.423 55 S N 3.812 119.419 115.700 -0.154 0.000 2.501 55 S HA 0.875 5.356 4.470 0.018 0.000 0.301 55 S C -1.207 173.367 174.600 -0.042 0.000 1.096 55 S CA -0.532 57.561 58.200 -0.179 0.000 1.063 55 S CB 1.421 64.529 63.200 -0.153 0.000 1.042 55 S HN 0.756 nan 8.310 nan 0.000 0.494 56 Y N -0.924 119.316 120.300 -0.099 0.000 2.562 56 Y HA 0.859 5.420 4.550 0.018 0.000 0.345 56 Y C -0.316 175.555 175.900 -0.049 0.000 1.045 56 Y CA -0.927 57.137 58.100 -0.060 0.000 1.028 56 Y CB 1.094 39.528 38.460 -0.043 0.000 1.297 56 Y HN 0.520 nan 8.280 nan 0.000 0.463 57 T N -0.216 114.459 114.554 0.201 0.000 2.804 57 T HA 0.414 4.774 4.350 0.018 0.000 0.290 57 T C -1.222 173.551 174.700 0.122 0.000 1.099 57 T CA -0.129 62.038 62.100 0.111 0.000 1.011 57 T CB 0.695 69.583 68.868 0.033 0.000 1.291 57 T HN 0.845 nan 8.240 nan 0.000 0.523 58 D N 1.372 121.817 120.400 0.074 0.000 2.723 58 D HA -0.107 4.544 4.640 0.018 0.000 0.236 58 D C -0.280 176.061 176.300 0.068 0.000 1.138 58 D CA 0.903 54.934 54.000 0.052 0.000 0.676 58 D CB -1.710 39.103 40.800 0.023 0.000 1.069 58 D HN 0.560 nan 8.370 nan 0.000 0.430 59 T N 1.060 115.682 114.554 0.114 0.000 2.919 59 T HA 0.358 4.719 4.350 0.018 0.000 0.302 59 T C 0.756 175.540 174.700 0.139 0.000 1.031 59 T CA -0.113 62.071 62.100 0.140 0.000 1.127 59 T CB 1.676 70.659 68.868 0.191 0.000 0.952 59 T HN 0.341 nan 8.240 nan 0.000 0.540 60 K N 0.483 120.984 120.400 0.167 0.000 2.569 60 K HA 0.430 4.761 4.320 0.018 0.000 0.259 60 K C -1.416 175.227 176.600 0.071 0.000 0.932 60 K CA -0.936 55.422 56.287 0.118 0.000 0.833 60 K CB 0.955 33.478 32.500 0.038 0.000 1.340 60 K HN 0.266 nan 8.250 nan 0.000 0.429 61 V N 4.058 123.930 119.914 -0.071 0.000 2.763 61 V HA 0.035 4.166 4.120 0.018 0.000 0.306 61 V C 1.222 177.224 176.094 -0.154 0.000 1.059 61 V CA 0.508 62.613 62.300 -0.324 0.000 1.138 61 V CB 0.424 32.040 31.823 -0.345 0.000 0.940 61 V HN 0.894 nan 8.190 nan 0.000 0.489 62 I N 0.831 121.314 120.570 -0.145 0.000 4.541 62 I HA 0.704 4.885 4.170 0.018 0.000 0.337 62 I C 0.391 176.483 176.117 -0.042 0.000 1.338 62 I CA 0.136 61.409 61.300 -0.045 0.000 1.244 62 I CB 0.864 38.881 38.000 0.029 0.000 1.417 62 I HN 0.682 nan 8.210 nan 0.000 0.501 63 G N 1.061 109.803 108.800 -0.097 0.000 2.579 63 G HA2 0.384 4.354 3.960 0.018 0.000 0.292 63 G HA3 0.384 4.354 3.960 0.018 0.000 0.292 63 G C -2.239 172.601 174.900 -0.099 0.000 1.484 63 G CA -0.595 44.461 45.100 -0.072 0.000 0.813 63 G HN 0.058 nan 8.290 nan 0.000 0.515 64 N N 0.089 118.748 118.700 -0.068 0.000 2.549 64 N HA 0.533 5.284 4.740 0.018 0.000 0.281 64 N C 0.082 175.571 175.510 -0.036 0.000 1.084 64 N CA -0.234 52.783 53.050 -0.055 0.000 0.862 64 N CB 2.109 40.566 38.487 -0.051 0.000 1.333 64 N HN 0.864 nan 8.380 nan 0.000 0.523 65 G N -0.292 108.499 108.800 -0.016 0.000 2.521 65 G HA2 0.318 4.289 3.960 0.018 0.000 0.323 65 G HA3 0.318 4.289 3.960 0.018 0.000 0.323 65 G C 0.982 175.893 174.900 0.018 0.000 1.211 65 G CA -0.403 44.683 45.100 -0.024 0.000 0.979 65 G HN 0.335 nan 8.290 nan 0.000 0.490 66 S N -0.606 115.091 115.700 -0.005 0.000 2.368 66 S HA -0.107 4.374 4.470 0.018 0.000 0.225 66 S C 1.957 176.717 174.600 0.266 0.000 1.030 66 S CA 1.129 59.376 58.200 0.078 0.000 0.999 66 S CB -0.614 62.601 63.200 0.025 0.000 0.844 66 S HN 0.498 nan 8.310 nan 0.000 0.459 67 F N 2.491 122.457 119.950 0.027 0.000 2.234 67 F HA 0.251 4.787 4.527 0.015 0.000 0.299 67 F C 1.730 177.568 175.800 0.064 0.000 1.087 67 F CA 0.244 58.271 58.000 0.045 0.000 1.340 67 F CB -0.109 38.914 39.000 0.040 0.000 1.031 67 F HN 0.587 nan 8.300 nan 0.000 0.500 68 G N -0.786 108.158 108.800 0.241 0.000 2.316 68 G HA2 0.310 4.280 3.960 0.018 0.000 0.296 68 G HA3 0.310 4.280 3.960 0.018 0.000 0.296 68 G C -1.634 173.322 174.900 0.092 0.000 1.399 68 G CA -1.065 44.130 45.100 0.158 0.000 0.833 68 G HN -0.174 nan 8.290 nan 0.000 0.565 69 V N -0.535 119.415 119.914 0.060 0.000 2.963 69 V HA 0.466 4.597 4.120 0.018 0.000 0.306 69 V C 0.431 176.547 176.094 0.036 0.000 1.077 69 V CA -0.324 61.958 62.300 -0.031 0.000 1.124 69 V CB 1.342 33.083 31.823 -0.136 0.000 0.987 69 V HN 0.679 nan 8.190 nan 0.000 0.487 70 V N 4.090 123.963 119.914 -0.070 0.000 2.483 70 V HA 0.484 4.614 4.120 0.018 0.000 0.297 70 V C -0.965 175.123 176.094 -0.011 0.000 1.027 70 V CA -0.641 61.692 62.300 0.055 0.000 0.855 70 V CB 1.246 33.094 31.823 0.042 0.000 0.995 70 V HN 0.717 nan 8.190 nan 0.000 0.424 71 Y N 2.042 122.335 120.300 -0.010 0.000 2.567 71 Y HA 0.662 5.222 4.550 0.017 0.000 0.333 71 Y C 0.276 176.153 175.900 -0.039 0.000 1.106 71 Y CA -1.026 57.060 58.100 -0.023 0.000 1.157 71 Y CB 1.332 39.771 38.460 -0.035 0.000 1.277 71 Y HN 0.583 nan 8.280 nan 0.000 0.490 72 Q N 0.998 120.860 119.800 0.102 0.000 2.348 72 Q HA 0.866 5.217 4.340 0.018 0.000 0.271 72 Q C -1.640 174.326 176.000 -0.057 0.000 1.067 72 Q CA -0.860 54.906 55.803 -0.062 0.000 0.839 72 Q CB 2.135 30.721 28.738 -0.253 0.000 1.354 72 Q HN 0.886 nan 8.270 nan 0.000 0.447 73 A N 2.644 125.398 122.820 -0.109 0.000 2.599 73 A HA 0.609 4.939 4.320 0.018 0.000 0.290 73 A C -1.920 175.635 177.584 -0.048 0.000 1.101 73 A CA -0.781 51.216 52.037 -0.067 0.000 0.674 73 A CB 1.858 20.750 19.000 -0.181 0.000 1.277 73 A HN 0.638 nan 8.150 nan 0.000 0.419 74 K N 1.144 121.559 120.400 0.024 0.000 2.376 74 K HA 0.633 4.964 4.320 0.018 0.000 0.257 74 K C -1.333 175.320 176.600 0.087 0.000 0.939 74 K CA -0.552 55.756 56.287 0.035 0.000 0.809 74 K CB 0.997 33.511 32.500 0.023 0.000 1.121 74 K HN 0.660 nan 8.250 nan 0.000 0.425 75 L N 4.792 126.063 121.223 0.081 0.000 2.418 75 L HA 0.050 4.401 4.340 0.018 0.000 0.274 75 L C 1.334 178.243 176.870 0.065 0.000 1.135 75 L CA -0.771 54.127 54.840 0.097 0.000 0.870 75 L CB 0.655 42.775 42.059 0.101 0.000 1.154 75 L HN 0.918 nan 8.230 nan 0.000 0.462 76 C N 1.426 120.757 119.300 0.051 0.000 2.413 76 C HA -0.154 4.316 4.460 0.018 0.000 0.277 76 C C 2.102 177.102 174.990 0.016 0.000 1.265 76 C CA 0.451 59.481 59.018 0.021 0.000 1.752 76 C CB -0.765 26.970 27.740 -0.007 0.000 1.998 76 C HN 0.868 nan 8.230 nan 0.000 0.489 77 D N 1.176 121.588 120.400 0.021 0.000 2.092 77 D HA -0.080 4.571 4.640 0.018 0.000 0.203 77 D C 2.336 178.653 176.300 0.028 0.000 0.978 77 D CA 2.035 56.047 54.000 0.020 0.000 0.861 77 D CB -0.930 39.885 40.800 0.025 0.000 1.005 77 D HN 0.572 nan 8.370 nan 0.000 0.450 78 S N -0.496 115.228 115.700 0.041 0.000 2.402 78 S HA 0.058 4.539 4.470 0.018 0.000 0.229 78 S C 1.941 176.563 174.600 0.037 0.000 1.021 78 S CA 1.436 59.661 58.200 0.041 0.000 0.974 78 S CB -0.241 62.992 63.200 0.055 0.000 0.800 78 S HN 0.487 nan 8.310 nan 0.000 0.484 79 G N 0.865 109.688 108.800 0.038 0.000 2.179 79 G HA2 -0.269 3.702 3.960 0.018 0.000 0.260 79 G HA3 -0.269 3.702 3.960 0.018 0.000 0.260 79 G C -0.175 174.747 174.900 0.037 0.000 0.977 79 G CA 0.286 45.406 45.100 0.033 0.000 0.641 79 G HN 0.633 nan 8.290 nan 0.000 0.533 80 E N -0.102 120.127 120.200 0.048 0.000 2.398 80 E HA 0.490 4.851 4.350 0.018 0.000 0.263 80 E C 0.666 177.299 176.600 0.054 0.000 1.046 80 E CA -0.248 56.185 56.400 0.055 0.000 0.908 80 E CB 0.765 30.503 29.700 0.064 0.000 0.963 80 E HN 0.351 nan 8.360 nan 0.000 0.431 81 L N 2.668 123.927 121.223 0.060 0.000 2.334 81 L HA 0.433 4.783 4.340 0.018 0.000 0.277 81 L C -0.182 176.743 176.870 0.092 0.000 1.075 81 L CA -0.749 54.109 54.840 0.030 0.000 0.804 81 L CB 1.018 43.066 42.059 -0.018 0.000 1.174 81 L HN 0.343 nan 8.230 nan 0.000 0.438 82 V N -0.208 119.733 119.914 0.046 0.000 3.078 82 V HA 0.932 5.063 4.120 0.018 0.000 0.311 82 V C -0.481 175.664 176.094 0.085 0.000 1.138 82 V CA -0.830 61.528 62.300 0.097 0.000 1.007 82 V CB 1.747 33.610 31.823 0.066 0.000 1.045 82 V HN 0.797 nan 8.190 nan 0.000 0.432 83 A N 3.188 126.098 122.820 0.151 0.000 2.324 83 A HA 0.927 5.258 4.320 0.018 0.000 0.330 83 A C -0.617 177.012 177.584 0.075 0.000 1.165 83 A CA -0.730 51.398 52.037 0.153 0.000 0.813 83 A CB 0.831 19.968 19.000 0.228 0.000 1.197 83 A HN 0.936 nan 8.150 nan 0.000 0.484 84 I N 1.906 122.511 120.570 0.059 0.000 2.411 84 I HA 0.297 4.478 4.170 0.018 0.000 0.284 84 I C -0.104 176.055 176.117 0.071 0.000 1.012 84 I CA -0.428 60.875 61.300 0.004 0.000 1.119 84 I CB 1.855 39.782 38.000 -0.121 0.000 1.261 84 I HN 0.718 nan 8.210 nan 0.000 0.448 85 K N 7.146 127.570 120.400 0.039 0.000 2.234 85 K HA 0.401 4.732 4.320 0.018 0.000 0.277 85 K C -0.772 175.844 176.600 0.026 0.000 1.038 85 K CA -0.530 55.800 56.287 0.072 0.000 0.888 85 K CB 0.888 33.433 32.500 0.076 0.000 1.091 85 K HN 0.427 nan 8.250 nan 0.000 0.467 86 K N 3.771 124.214 120.400 0.072 0.000 2.240 86 K HA 0.275 4.606 4.320 0.018 0.000 0.271 86 K C -0.912 175.765 176.600 0.128 0.000 1.018 86 K CA -0.871 55.441 56.287 0.041 0.000 0.874 86 K CB 1.596 34.087 32.500 -0.016 0.000 1.098 86 K HN 0.499 nan 8.250 nan 0.000 0.458 87 V N 1.234 121.254 119.914 0.177 0.000 2.735 87 V HA 0.437 4.567 4.120 0.018 0.000 0.310 87 V C -0.551 175.723 176.094 0.301 0.000 1.061 87 V CA -1.404 61.022 62.300 0.211 0.000 0.913 87 V CB 1.514 33.396 31.823 0.098 0.000 1.005 87 V HN 0.627 nan 8.190 nan 0.000 0.428 88 L N 3.008 124.392 121.223 0.268 0.000 2.499 88 L HA 0.434 4.785 4.340 0.018 0.000 0.273 88 L C 0.103 176.959 176.870 -0.024 0.000 1.195 88 L CA 0.851 55.695 54.840 0.007 0.000 0.882 88 L CB 0.640 42.694 42.059 -0.008 0.000 1.133 88 L HN 1.015 nan 8.230 nan 0.000 0.483 89 Q N 3.497 123.259 119.800 -0.063 0.000 2.368 89 Q HA 0.320 4.671 4.340 0.018 0.000 0.263 89 Q C -0.582 175.419 176.000 0.001 0.000 1.009 89 Q CA 0.399 56.215 55.803 0.020 0.000 0.818 89 Q CB 1.014 29.824 28.738 0.119 0.000 1.239 89 Q HN 0.776 nan 8.270 nan 0.000 0.464 90 D N 4.452 124.898 120.400 0.077 0.000 2.429 90 D HA 0.021 4.672 4.640 0.018 0.000 0.253 90 D C 0.718 176.981 176.300 -0.062 0.000 1.294 90 D CA -0.301 53.778 54.000 0.133 0.000 1.063 90 D CB 0.114 nan 40.800 nan 0.000 1.096 90 D HN 0.377 nan 8.370 nan 0.000 0.516 91 K N 0.365 120.669 120.400 -0.161 0.000 2.304 91 K HA -0.212 4.119 4.320 0.018 0.000 0.204 91 K C 2.502 178.852 176.600 -0.418 0.000 1.044 91 K CA 1.464 57.607 56.287 -0.240 0.000 0.932 91 K CB -0.429 31.948 32.500 -0.205 0.000 0.735 91 K HN 0.649 nan 8.250 nan 0.000 0.468 92 R N 0.373 120.375 120.500 -0.830 0.000 2.319 92 R HA 0.126 4.477 4.340 0.018 0.000 0.204 92 R C 0.331 175.892 176.300 -1.232 0.000 0.954 92 R CA 0.719 56.169 56.100 -1.083 0.000 1.066 92 R CB -0.874 28.704 30.300 -1.203 0.000 0.991 92 R HN 0.157 nan 8.270 nan 0.000 0.486 93 F N -1.714 118.220 119.950 -0.027 0.000 2.631 93 F HA 0.482 5.018 4.527 0.015 0.000 0.308 93 F C -0.159 175.632 175.800 -0.015 0.000 1.097 93 F CA -1.852 56.136 58.000 -0.021 0.000 0.952 93 F CB 1.601 40.587 39.000 -0.023 0.000 1.307 93 F HN -0.344 nan 8.300 nan 0.000 0.450 94 K N 1.850 122.343 120.400 0.154 0.000 2.297 94 K HA 0.114 4.444 4.320 0.018 0.000 0.286 94 K C -0.354 176.290 176.600 0.074 0.000 1.053 94 K CA -0.319 56.018 56.287 0.084 0.000 0.940 94 K CB 0.945 33.475 32.500 0.049 0.000 1.019 94 K HN 0.652 nan 8.250 nan 0.000 0.475 95 N N 3.333 122.065 118.700 0.054 0.000 2.434 95 N HA -0.074 4.677 4.740 0.018 0.000 0.268 95 N C 1.045 176.550 175.510 -0.008 0.000 1.256 95 N CA 0.401 53.464 53.050 0.022 0.000 0.914 95 N CB 0.498 38.990 38.487 0.008 0.000 1.088 95 N HN 0.510 nan 8.380 nan 0.000 0.478 96 R N 3.532 124.033 120.500 0.002 0.000 2.096 96 R HA -0.149 4.202 4.340 0.018 0.000 0.235 96 R C 1.612 177.912 176.300 0.001 0.000 1.127 96 R CA 1.400 57.501 56.100 0.002 0.000 0.968 96 R CB -0.028 30.281 30.300 0.015 0.000 0.861 96 R HN 0.729 nan 8.270 nan 0.000 0.440 97 E N 0.294 120.506 120.200 0.021 0.000 2.051 97 E HA -0.228 4.133 4.350 0.018 0.000 0.192 97 E C 2.023 178.602 176.600 -0.035 0.000 0.991 97 E CA 1.304 57.730 56.400 0.044 0.000 0.799 97 E CB -0.098 29.658 29.700 0.093 0.000 0.748 97 E HN 0.270 nan 8.360 nan 0.000 0.449 98 L N 1.252 122.423 121.223 -0.086 0.000 2.012 98 L HA -0.246 4.105 4.340 0.018 0.000 0.210 98 L C 2.226 178.972 176.870 -0.207 0.000 1.073 98 L CA 1.812 56.534 54.840 -0.197 0.000 0.748 98 L CB -0.523 41.358 42.059 -0.296 0.000 0.891 98 L HN 0.130 nan 8.230 nan 0.000 0.431 99 Q N -0.215 119.496 119.800 -0.148 0.000 2.124 99 Q HA -0.158 4.193 4.340 0.018 0.000 0.202 99 Q C 2.414 178.336 176.000 -0.129 0.000 0.977 99 Q CA 2.159 57.887 55.803 -0.126 0.000 0.850 99 Q CB -0.517 28.176 28.738 -0.075 0.000 0.901 99 Q HN 0.622 nan 8.270 nan 0.000 0.429 100 I N 0.092 120.594 120.570 -0.113 0.000 2.286 100 I HA -0.220 3.961 4.170 0.018 0.000 0.245 100 I C 2.310 178.288 176.117 -0.231 0.000 1.104 100 I CA 0.805 62.021 61.300 -0.139 0.000 1.397 100 I CB -0.183 37.782 38.000 -0.057 0.000 1.072 100 I HN 0.180 nan 8.210 nan 0.000 0.417 101 M N -0.113 119.345 119.600 -0.237 0.000 2.159 101 M HA -0.183 4.308 4.480 0.018 0.000 0.263 101 M C 2.321 178.498 176.300 -0.205 0.000 1.063 101 M CA 1.621 56.753 55.300 -0.280 0.000 1.110 101 M CB -0.775 31.694 32.600 -0.217 0.000 1.374 101 M HN 0.202 nan 8.290 nan 0.000 0.411 102 R N 0.443 120.838 120.500 -0.175 0.000 2.193 102 R HA -0.131 4.219 4.340 0.018 0.000 0.229 102 R C 2.149 178.380 176.300 -0.115 0.000 1.110 102 R CA 0.981 57.008 56.100 -0.122 0.000 0.988 102 R CB -0.304 29.926 30.300 -0.117 0.000 0.871 102 R HN 0.404 nan 8.270 nan 0.000 0.458 103 K N 0.878 121.176 120.400 -0.169 0.000 2.379 103 K HA 0.065 4.396 4.320 0.018 0.000 0.194 103 K C -0.013 176.452 176.600 -0.226 0.000 1.031 103 K CA 0.147 56.307 56.287 -0.213 0.000 1.037 103 K CB 0.344 32.667 32.500 -0.294 0.000 0.824 103 K HN 0.044 nan 8.250 nan 0.000 0.516 104 L N 1.913 123.032 121.223 -0.174 0.000 2.289 104 L HA 0.280 4.631 4.340 0.018 0.000 0.285 104 L C -0.890 175.990 176.870 0.017 0.000 1.049 104 L CA -0.714 54.114 54.840 -0.021 0.000 0.804 104 L CB 1.254 43.251 42.059 -0.104 0.000 1.195 104 L HN 0.019 nan 8.230 nan 0.000 0.428 105 D N 1.663 122.125 120.400 0.104 0.000 2.323 105 D HA 0.336 4.987 4.640 0.018 0.000 0.242 105 D C -1.150 175.028 176.300 -0.203 0.000 1.347 105 D CA -0.259 53.724 54.000 -0.028 0.000 0.988 105 D CB 0.661 41.474 40.800 0.023 0.000 1.314 105 D HN 0.567 nan 8.370 nan 0.000 0.564 106 H N 1.102 119.943 119.070 -0.381 0.000 2.996 106 H HA 0.267 4.834 4.556 0.019 0.000 0.368 106 H C 1.265 176.428 175.328 -0.275 0.000 1.185 106 H CA -0.711 55.037 56.048 -0.500 0.000 1.160 106 H CB 1.298 30.540 29.762 -0.866 0.000 1.820 106 H HN 0.361 nan 8.280 nan 0.000 0.547 107 C N 2.191 121.130 119.300 -0.600 0.000 2.422 107 C HA 0.070 4.541 4.460 0.018 0.000 0.286 107 C C 0.811 175.724 174.990 -0.129 0.000 1.412 107 C CA 0.387 59.206 59.018 -0.332 0.000 1.786 107 C CB -0.632 26.880 27.740 -0.380 0.000 1.835 107 C HN 0.656 nan 8.230 nan 0.000 0.533 108 N N 0.860 119.632 118.700 0.119 0.000 2.328 108 N HA 0.431 5.182 4.740 0.018 0.000 0.247 108 N C -0.491 175.091 175.510 0.121 0.000 1.165 108 N CA 0.191 53.329 53.050 0.146 0.000 0.873 108 N CB 0.605 39.190 38.487 0.163 0.000 1.125 108 N HN 0.600 nan 8.380 nan 0.000 0.513 109 I N 0.463 121.093 120.570 0.101 0.000 2.533 109 I HA 0.174 4.354 4.170 0.018 0.000 0.290 109 I C 0.023 176.172 176.117 0.053 0.000 1.056 109 I CA -1.025 60.339 61.300 0.107 0.000 1.057 109 I CB 3.055 41.111 38.000 0.093 0.000 1.240 109 I HN -0.279 nan 8.210 nan 0.000 0.423 110 V N 7.003 126.968 119.914 0.085 0.000 2.694 110 V HA 0.048 4.179 4.120 0.018 0.000 0.306 110 V C 0.482 176.578 176.094 0.002 0.000 1.054 110 V CA 0.331 62.656 62.300 0.041 0.000 1.161 110 V CB 0.749 32.613 31.823 0.069 0.000 0.916 110 V HN 0.781 nan 8.190 nan 0.000 0.490 111 R N 5.009 125.499 120.500 -0.017 0.000 2.357 111 R HA 0.393 4.744 4.340 0.018 0.000 0.296 111 R C -0.665 175.616 176.300 -0.032 0.000 1.052 111 R CA -0.818 55.258 56.100 -0.040 0.000 0.988 111 R CB 0.986 31.256 30.300 -0.050 0.000 1.025 111 R HN 0.724 nan 8.270 nan 0.000 0.469 112 L N 5.727 126.921 121.223 -0.048 0.000 2.312 112 L HA 0.224 4.575 4.340 0.018 0.000 0.287 112 L C 0.891 177.731 176.870 -0.050 0.000 1.091 112 L CA 0.416 55.242 54.840 -0.023 0.000 0.846 112 L CB 0.567 42.609 42.059 -0.029 0.000 1.219 112 L HN 0.728 nan 8.230 nan 0.000 0.439 113 R N 3.553 124.013 120.500 -0.067 0.000 2.057 113 R HA 0.080 4.431 4.340 0.018 0.000 0.229 113 R C -0.404 175.599 176.300 -0.494 0.000 1.136 113 R CA 1.426 57.363 56.100 -0.273 0.000 0.952 113 R CB 0.051 30.247 30.300 -0.174 0.000 0.848 113 R HN 0.555 nan 8.270 nan 0.000 0.430 114 Y N -1.813 118.554 120.300 0.111 0.000 2.655 114 Y HA 0.366 4.928 4.550 0.018 0.000 0.336 114 Y C -0.912 175.111 175.900 0.205 0.000 1.154 114 Y CA -1.618 56.556 58.100 0.123 0.000 1.055 114 Y CB 1.621 40.140 38.460 0.097 0.000 1.295 114 Y HN -0.078 nan 8.280 nan 0.000 0.465 115 F N 0.790 120.875 119.950 0.226 0.000 2.619 115 F HA 0.893 5.434 4.527 0.023 0.000 0.308 115 F C -1.752 174.090 175.800 0.070 0.000 1.097 115 F CA -1.655 56.350 58.000 0.009 0.000 0.953 115 F CB 1.837 40.782 39.000 -0.092 0.000 1.287 115 F HN 0.364 nan 8.300 nan 0.000 0.446 116 F N 0.135 120.013 119.950 -0.119 0.000 2.713 116 F HA 0.757 5.296 4.527 0.019 0.000 0.311 116 F C -2.456 173.167 175.800 -0.296 0.000 1.141 116 F CA -2.042 55.826 58.000 -0.219 0.000 0.939 116 F CB 0.989 39.929 39.000 -0.100 0.000 1.325 116 F HN 0.542 nan 8.300 nan 0.000 0.453 117 Y N 1.241 121.771 120.300 0.382 0.000 2.420 117 Y HA 0.729 5.288 4.550 0.016 0.000 0.334 117 Y C 0.379 176.492 175.900 0.355 0.000 1.094 117 Y CA -0.212 58.047 58.100 0.265 0.000 1.126 117 Y CB 2.127 40.692 38.460 0.176 0.000 1.217 117 Y HN 0.915 nan 8.280 nan 0.000 0.462 118 S N 0.174 116.133 115.700 0.432 0.000 2.656 118 S HA 0.896 5.377 4.470 0.018 0.000 0.273 118 S C -1.087 173.712 174.600 0.331 0.000 1.168 118 S CA -0.743 57.670 58.200 0.354 0.000 0.817 118 S CB 1.560 64.984 63.200 0.372 0.000 1.146 118 S HN 0.785 nan 8.310 nan 0.000 0.475 119 S N -0.573 115.292 115.700 0.275 0.000 2.651 119 S HA 0.976 5.457 4.470 0.018 0.000 0.279 119 S C -0.062 174.706 174.600 0.280 0.000 1.148 119 S CA -0.491 57.876 58.200 0.279 0.000 0.837 119 S CB 1.135 64.421 63.200 0.143 0.000 1.138 119 S HN 1.705 nan 8.310 nan 0.000 0.478 125 E N 0.878 121.051 120.200 -0.045 0.000 2.175 125 E HA 0.601 4.962 4.350 0.018 0.000 0.278 125 E C -0.492 175.973 176.600 -0.226 0.000 0.969 125 E CA -0.954 55.355 56.400 -0.151 0.000 0.796 125 E CB 2.519 32.121 29.700 -0.163 0.000 1.104 125 E HN -0.178 nan 8.360 nan 0.000 0.395 126 V N 3.423 123.168 119.914 -0.281 0.000 2.483 126 V HA 0.292 4.423 4.120 0.018 0.000 0.295 126 V C -0.997 174.911 176.094 -0.310 0.000 1.035 126 V CA -0.745 61.445 62.300 -0.183 0.000 0.896 126 V CB 0.353 32.141 31.823 -0.058 0.000 0.986 126 V HN 0.604 nan 8.190 nan 0.000 0.447 127 Y N 3.909 124.296 120.300 0.144 0.000 2.409 127 Y HA 0.643 5.203 4.550 0.017 0.000 0.339 127 Y C -0.144 175.822 175.900 0.110 0.000 1.033 127 Y CA -0.884 57.281 58.100 0.109 0.000 1.094 127 Y CB 1.902 40.399 38.460 0.062 0.000 1.210 127 Y HN 0.533 nan 8.280 nan 0.000 0.456 128 L N 3.639 124.968 121.223 0.177 0.000 2.275 128 L HA 0.529 4.880 4.340 0.018 0.000 0.288 128 L C -1.363 175.397 176.870 -0.184 0.000 1.046 128 L CA -0.630 54.153 54.840 -0.095 0.000 0.805 128 L CB 0.593 42.636 42.059 -0.028 0.000 1.193 128 L HN 0.584 nan 8.230 nan 0.000 0.426 129 N N 5.529 123.948 118.700 -0.468 0.000 2.417 129 N HA 0.543 5.294 4.740 0.018 0.000 0.274 129 N C -1.380 173.871 175.510 -0.433 0.000 0.987 129 N CA -0.326 52.367 53.050 -0.596 0.000 0.912 129 N CB 1.555 39.197 38.487 -1.408 0.000 1.177 129 N HN 0.546 nan 8.380 nan 0.000 0.490 130 L N 1.924 123.031 121.223 -0.193 0.000 2.265 130 L HA 0.489 4.840 4.340 0.018 0.000 0.289 130 L C -0.485 176.378 176.870 -0.012 0.000 1.033 130 L CA -1.091 53.717 54.840 -0.052 0.000 0.814 130 L CB 1.064 43.117 42.059 -0.011 0.000 1.203 130 L HN 0.194 nan 8.230 nan 0.000 0.423 131 V N 5.815 125.772 119.914 0.072 0.000 2.320 131 V HA 0.324 4.454 4.120 0.018 0.000 0.265 131 V C 0.272 176.431 176.094 0.108 0.000 1.048 131 V CA -0.142 62.229 62.300 0.118 0.000 0.865 131 V CB 0.958 32.941 31.823 0.266 0.000 1.043 131 V HN 0.521 nan 8.190 nan 0.000 0.474 132 L N 3.277 124.548 121.223 0.080 0.000 2.322 132 L HA 0.603 4.954 4.340 0.018 0.000 0.269 132 L C 0.189 177.108 176.870 0.082 0.000 1.012 132 L CA -0.913 53.968 54.840 0.068 0.000 0.815 132 L CB 1.266 43.364 42.059 0.066 0.000 1.295 132 L HN 0.375 nan 8.230 nan 0.000 0.438 133 D N 0.345 120.780 120.400 0.059 0.000 2.443 133 D HA -0.010 4.640 4.640 0.018 0.000 0.239 133 D C -0.815 175.546 176.300 0.102 0.000 1.136 133 D CA 0.367 54.410 54.000 0.071 0.000 0.879 133 D CB 0.657 41.474 40.800 0.028 0.000 1.195 133 D HN 0.239 nan 8.370 nan 0.000 0.443 134 Y N 1.971 122.278 120.300 0.011 0.000 2.313 134 Y HA 0.347 4.908 4.550 0.018 0.000 0.332 134 Y C -0.666 175.235 175.900 0.002 0.000 1.071 134 Y CA -0.424 57.681 58.100 0.009 0.000 1.169 134 Y CB 0.773 39.240 38.460 0.012 0.000 1.192 134 Y HN 0.031 nan 8.280 nan 0.000 0.487 135 V N 9.100 128.605 119.914 -0.682 0.000 2.540 135 V HA 0.272 4.403 4.120 0.018 0.000 0.302 135 V C -1.833 173.811 176.094 -0.751 0.000 1.035 135 V CA -1.678 60.334 62.300 -0.480 0.000 0.873 135 V CB 1.692 33.349 31.823 -0.277 0.000 0.992 135 V HN 0.741 nan 8.190 nan 0.000 0.428 136 P HA -0.039 nan 4.420 nan 0.000 0.216 136 P C 0.314 177.520 177.300 -0.156 0.000 1.150 136 P CA 1.286 64.267 63.100 -0.198 0.000 0.837 136 P CB 0.473 32.160 31.700 -0.022 0.000 0.786 137 E N -1.611 118.490 120.200 -0.164 0.000 2.404 137 E HA 0.502 4.863 4.350 0.018 0.000 0.264 137 E C -0.220 176.296 176.600 -0.140 0.000 0.946 137 E CA -0.313 56.014 56.400 -0.120 0.000 0.806 137 E CB 1.800 31.438 29.700 -0.103 0.000 1.334 137 E HN -0.030 nan 8.360 nan 0.000 0.429 138 T N -3.567 110.927 114.554 -0.100 0.000 2.883 138 T HA 0.327 4.687 4.350 0.018 0.000 0.301 138 T C 0.869 175.510 174.700 -0.098 0.000 1.158 138 T CA -0.661 61.379 62.100 -0.099 0.000 1.007 138 T CB 0.988 69.842 68.868 -0.023 0.000 1.186 138 T HN 0.025 nan 8.240 nan 0.000 0.499 139 V N 1.168 121.001 119.914 -0.136 0.000 2.490 139 V HA -0.087 4.043 4.120 0.018 0.000 0.250 139 V C 2.058 178.150 176.094 -0.002 0.000 1.061 139 V CA 1.918 64.143 62.300 -0.125 0.000 1.064 139 V CB -1.268 30.468 31.823 -0.144 0.000 0.670 139 V HN 0.898 nan 8.190 nan 0.000 0.461 140 Y N 1.650 121.905 120.300 -0.075 0.000 2.097 140 Y HA -0.258 4.303 4.550 0.018 0.000 0.282 140 Y C 2.718 178.627 175.900 0.015 0.000 1.152 140 Y CA 1.903 59.989 58.100 -0.023 0.000 1.136 140 Y CB -0.233 38.205 38.460 -0.037 0.000 0.975 140 Y HN 0.123 nan 8.280 nan 0.000 0.498 141 R N -0.746 119.763 120.500 0.014 0.000 2.075 141 R HA -0.107 4.244 4.340 0.018 0.000 0.232 141 R C 2.228 178.514 176.300 -0.025 0.000 1.126 141 R CA 1.489 57.561 56.100 -0.046 0.000 0.963 141 R CB -0.844 29.491 30.300 0.059 0.000 0.858 141 R HN 0.291 nan 8.270 nan 0.000 0.435 142 V N 1.442 121.355 119.914 -0.003 0.000 2.295 142 V HA -0.240 3.891 4.120 0.018 0.000 0.246 142 V C 2.535 178.731 176.094 0.170 0.000 1.049 142 V CA 2.022 64.359 62.300 0.062 0.000 1.024 142 V CB -0.701 31.132 31.823 0.017 0.000 0.648 142 V HN 0.396 nan 8.190 nan 0.000 0.447 143 A N -0.297 122.561 122.820 0.063 0.000 1.933 143 A HA -0.251 4.080 4.320 0.018 0.000 0.218 143 A C 2.400 180.025 177.584 0.069 0.000 1.175 143 A CA 2.004 54.084 52.037 0.072 0.000 0.628 143 A CB -0.558 18.450 19.000 0.014 0.000 0.814 143 A HN 0.486 nan 8.150 nan 0.000 0.444 144 R N -1.420 119.039 120.500 -0.068 0.000 2.092 144 R HA -0.182 4.168 4.340 0.018 0.000 0.231 144 R C 2.111 178.422 176.300 0.018 0.000 1.119 144 R CA 1.760 57.796 56.100 -0.107 0.000 0.970 144 R CB -0.449 29.669 30.300 -0.303 0.000 0.864 144 R HN 0.811 nan 8.270 nan 0.000 0.440 145 H N -1.085 117.965 119.070 -0.034 0.000 2.319 145 H HA -0.184 4.383 4.556 0.018 0.000 0.299 145 H C 1.484 176.762 175.328 -0.082 0.000 1.092 145 H CA 2.334 58.344 56.048 -0.063 0.000 1.302 145 H CB -0.092 29.620 29.762 -0.083 0.000 1.373 145 H HN 0.245 nan 8.280 nan 0.000 0.497 146 Y N -0.323 120.092 120.300 0.192 0.000 2.200 146 Y HA -0.188 4.373 4.550 0.018 0.000 0.290 146 Y C 3.214 179.141 175.900 0.044 0.000 1.137 146 Y CA 1.343 59.520 58.100 0.130 0.000 1.163 146 Y CB -0.652 37.863 38.460 0.091 0.000 0.988 146 Y HN 0.239 nan 8.280 nan 0.000 0.518 147 S N 0.519 116.326 115.700 0.178 0.000 2.359 147 S HA -0.214 4.267 4.470 0.018 0.000 0.224 147 S C 1.983 176.600 174.600 0.029 0.000 1.035 147 S CA 1.661 59.913 58.200 0.086 0.000 1.018 147 S CB -0.245 62.984 63.200 0.049 0.000 0.876 147 S HN 0.581 nan 8.310 nan 0.000 0.448 148 R N 0.355 120.845 120.500 -0.016 0.000 2.319 148 R HA 0.346 4.697 4.340 0.018 0.000 0.204 148 R C 1.262 177.519 176.300 -0.072 0.000 0.954 148 R CA 0.733 56.805 56.100 -0.047 0.000 1.066 148 R CB -0.168 30.093 30.300 -0.066 0.000 0.991 148 R HN 0.322 nan 8.270 nan 0.000 0.486 149 A N 1.572 124.350 122.820 -0.070 0.000 2.430 149 A HA 0.218 4.549 4.320 0.018 0.000 0.243 149 A C 0.143 177.717 177.584 -0.017 0.000 1.254 149 A CA -0.480 51.508 52.037 -0.082 0.000 0.914 149 A CB 0.240 19.154 19.000 -0.143 0.000 0.998 149 A HN 0.192 nan 8.150 nan 0.000 0.515 150 K N -1.017 119.389 120.400 0.010 0.000 3.274 150 K HA -0.205 4.126 4.320 0.018 0.000 0.300 150 K C -0.290 176.348 176.600 0.064 0.000 1.230 150 K CA 1.308 57.614 56.287 0.031 0.000 0.884 150 K CB -2.051 30.458 32.500 0.016 0.000 1.242 150 K HN 0.750 nan 8.250 nan 0.000 0.467 151 Q N -0.342 119.522 119.800 0.107 0.000 2.378 151 Q HA 0.559 4.910 4.340 0.018 0.000 0.276 151 Q C 0.088 176.230 176.000 0.238 0.000 1.083 151 Q CA -0.565 55.341 55.803 0.172 0.000 0.856 151 Q CB 1.723 30.593 28.738 0.220 0.000 1.383 151 Q HN 0.257 nan 8.270 nan 0.000 0.458 152 T N -1.696 112.983 114.554 0.209 0.000 2.912 152 T HA 0.573 4.933 4.350 0.018 0.000 0.288 152 T C -0.679 174.008 174.700 -0.022 0.000 1.030 152 T CA -0.944 61.221 62.100 0.109 0.000 1.020 152 T CB 0.830 69.730 68.868 0.054 0.000 1.056 152 T HN 0.430 nan 8.240 nan 0.000 0.480 153 L N 2.809 123.839 121.223 -0.322 0.000 2.499 153 L HA 0.353 4.703 4.340 0.018 0.000 0.273 153 L C -2.385 174.368 176.870 -0.195 0.000 1.195 153 L CA -1.316 53.136 54.840 -0.646 0.000 0.882 153 L CB -0.343 41.401 42.059 -0.524 0.000 1.133 153 L HN 0.468 nan 8.230 nan 0.000 0.483 154 P HA -0.043 nan 4.420 nan 0.000 0.264 154 P C 0.860 178.131 177.300 -0.048 0.000 1.183 154 P CA -0.130 62.973 63.100 0.006 0.000 0.763 154 P CB 0.539 32.279 31.700 0.067 0.000 0.807 155 V N 3.615 123.494 119.914 -0.058 0.000 2.568 155 V HA -0.240 3.890 4.120 0.018 0.000 0.253 155 V C 2.057 178.064 176.094 -0.145 0.000 1.072 155 V CA 1.551 63.822 62.300 -0.049 0.000 1.084 155 V CB -1.027 30.790 31.823 -0.009 0.000 0.676 155 V HN 0.592 nan 8.190 nan 0.000 0.469 156 I N -0.490 119.928 120.570 -0.253 0.000 2.286 156 I HA -0.216 3.965 4.170 0.018 0.000 0.248 156 I C 2.129 177.975 176.117 -0.452 0.000 1.115 156 I CA 1.746 62.822 61.300 -0.373 0.000 1.392 156 I CB -0.433 37.288 38.000 -0.465 0.000 1.065 156 I HN 0.316 nan 8.210 nan 0.000 0.418 157 Y N -0.512 119.594 120.300 -0.323 0.000 2.337 157 Y HA -0.044 4.516 4.550 0.017 0.000 0.293 157 Y C 2.550 178.071 175.900 -0.631 0.000 1.123 157 Y CA 1.251 58.965 58.100 -0.643 0.000 1.201 157 Y CB -1.003 37.064 38.460 -0.654 0.000 1.011 157 Y HN -0.027 nan 8.280 nan 0.000 0.545 158 V N 0.166 120.006 119.914 -0.123 0.000 2.407 158 V HA -0.299 3.832 4.120 0.018 0.000 0.248 158 V C 2.132 178.331 176.094 0.176 0.000 1.055 158 V CA 1.855 64.190 62.300 0.059 0.000 1.049 158 V CB -0.509 31.400 31.823 0.143 0.000 0.662 158 V HN 0.339 nan 8.190 nan 0.000 0.455 159 K N -0.155 120.265 120.400 0.033 0.000 2.001 159 K HA -0.096 4.235 4.320 0.018 0.000 0.208 159 K C 2.143 178.875 176.600 0.220 0.000 1.048 159 K CA 1.388 57.717 56.287 0.071 0.000 0.932 159 K CB -0.351 31.972 32.500 -0.295 0.000 0.715 159 K HN 0.316 nan 8.250 nan 0.000 0.437 160 L N 0.022 121.232 121.223 -0.022 0.000 2.042 160 L HA -0.230 4.121 4.340 0.018 0.000 0.210 160 L C 2.457 179.447 176.870 0.200 0.000 1.076 160 L CA 1.248 56.091 54.840 0.005 0.000 0.749 160 L CB -0.520 41.482 42.059 -0.095 0.000 0.893 160 L HN 0.193 nan 8.230 nan 0.000 0.432 161 Y N -1.293 119.086 120.300 0.131 0.000 2.163 161 Y HA -0.167 4.394 4.550 0.018 0.000 0.288 161 Y C 2.602 178.540 175.900 0.064 0.000 1.136 161 Y CA 0.603 58.750 58.100 0.079 0.000 1.147 161 Y CB -0.702 37.792 38.460 0.056 0.000 0.987 161 Y HN 0.104 nan 8.280 nan 0.000 0.509 162 M N -1.376 118.424 119.600 0.334 0.000 2.132 162 M HA -0.225 4.266 4.480 0.018 0.000 0.263 162 M C 2.177 178.581 176.300 0.173 0.000 1.065 162 M CA 1.314 56.775 55.300 0.267 0.000 1.122 162 M CB -1.635 31.314 32.600 0.583 0.000 1.365 162 M HN 0.375 nan 8.290 nan 0.000 0.411 163 Y N 1.516 121.750 120.300 -0.111 0.000 2.145 163 Y HA -0.269 4.294 4.550 0.021 0.000 0.286 163 Y C 2.400 178.199 175.900 -0.169 0.000 1.145 163 Y CA 2.004 59.771 58.100 -0.555 0.000 1.148 163 Y CB -0.278 37.739 38.460 -0.737 0.000 0.981 163 Y HN 0.326 nan 8.280 nan 0.000 0.507 164 Q N -0.580 119.256 119.800 0.060 0.000 2.119 164 Q HA -0.174 4.177 4.340 0.018 0.000 0.201 164 Q C 2.166 178.113 176.000 -0.088 0.000 0.972 164 Q CA 1.491 57.292 55.803 -0.003 0.000 0.847 164 Q CB -0.303 28.480 28.738 0.076 0.000 0.903 164 Q HN 0.513 nan 8.270 nan 0.000 0.433 165 L N -0.296 120.850 121.223 -0.128 0.000 2.046 165 L HA -0.121 4.230 4.340 0.018 0.000 0.208 165 L C 1.721 178.439 176.870 -0.254 0.000 1.077 165 L CA 1.724 56.424 54.840 -0.234 0.000 0.747 165 L CB -0.477 41.374 42.059 -0.348 0.000 0.896 165 L HN 0.056 nan 8.230 nan 0.000 0.432 166 F N 0.043 119.906 119.950 -0.144 0.000 2.234 166 F HA -0.061 4.475 4.527 0.015 0.000 0.299 166 F C 2.641 178.322 175.800 -0.198 0.000 1.087 166 F CA 1.083 58.989 58.000 -0.157 0.000 1.340 166 F CB -0.574 38.340 39.000 -0.144 0.000 1.031 166 F HN 0.062 nan 8.300 nan 0.000 0.500 167 R N -0.061 120.374 120.500 -0.108 0.000 2.066 167 R HA -0.133 4.218 4.340 0.018 0.000 0.232 167 R C 2.549 178.754 176.300 -0.158 0.000 1.131 167 R CA 1.660 57.699 56.100 -0.101 0.000 0.955 167 R CB -0.662 29.550 30.300 -0.147 0.000 0.851 167 R HN 0.367 nan 8.270 nan 0.000 0.432 168 S N 0.903 116.487 115.700 -0.193 0.000 2.382 168 S HA -0.107 4.374 4.470 0.018 0.000 0.228 168 S C 2.086 176.608 174.600 -0.131 0.000 1.027 168 S CA 0.923 58.962 58.200 -0.267 0.000 0.991 168 S CB -0.442 62.689 63.200 -0.114 0.000 0.823 168 S HN 0.226 nan 8.310 nan 0.000 0.469 169 L N 1.247 122.383 121.223 -0.144 0.000 2.056 169 L HA 0.014 4.365 4.340 0.018 0.000 0.207 169 L C 3.250 179.920 176.870 -0.333 0.000 1.078 169 L CA 1.096 55.756 54.840 -0.300 0.000 0.749 169 L CB -0.930 40.971 42.059 -0.262 0.000 0.901 169 L HN 0.479 nan 8.230 nan 0.000 0.433 170 A N -0.528 122.239 122.820 -0.089 0.000 1.908 170 A HA -0.295 4.035 4.320 0.018 0.000 0.218 170 A C 2.182 179.798 177.584 0.053 0.000 1.181 170 A CA 1.690 53.739 52.037 0.019 0.000 0.627 170 A CB -0.860 18.197 19.000 0.095 0.000 0.818 170 A HN 0.487 nan 8.150 nan 0.000 0.445 171 Y N 1.246 121.487 120.300 -0.097 0.000 2.109 171 Y HA -0.190 4.378 4.550 0.031 0.000 0.285 171 Y C 2.174 178.149 175.900 0.125 0.000 1.131 171 Y CA 2.116 60.194 58.100 -0.037 0.000 1.121 171 Y CB -0.288 38.031 38.460 -0.236 0.000 0.987 171 Y HN 0.399 nan 8.280 nan 0.000 0.495 172 I N -2.165 118.496 120.570 0.152 0.000 2.286 172 I HA -0.267 3.914 4.170 0.018 0.000 0.248 172 I C 1.919 178.197 176.117 0.268 0.000 1.115 172 I CA 1.950 63.382 61.300 0.218 0.000 1.392 172 I CB -1.036 37.163 38.000 0.331 0.000 1.065 172 I HN 0.260 nan 8.210 nan 0.000 0.418 173 H N 1.468 120.604 119.070 0.110 0.000 2.456 173 H HA -0.093 4.474 4.556 0.017 0.000 0.296 173 H C 2.572 177.899 175.328 -0.002 0.000 1.079 173 H CA 1.058 57.153 56.048 0.078 0.000 1.322 173 H CB 0.078 29.891 29.762 0.085 0.000 1.388 173 H HN 0.580 nan 8.280 nan 0.000 0.538 174 S N 0.358 116.060 115.700 0.004 0.000 2.474 174 S HA -0.118 4.363 4.470 0.018 0.000 0.235 174 S C 1.286 175.679 174.600 -0.346 0.000 0.997 174 S CA 0.755 58.830 58.200 -0.208 0.000 0.949 174 S CB -0.396 62.591 63.200 -0.355 0.000 0.766 174 S HN 0.291 nan 8.310 nan 0.000 0.517 175 F N 1.613 121.517 119.950 -0.077 0.000 2.664 175 F HA 0.436 4.958 4.527 -0.008 0.000 0.303 175 F C 1.847 177.636 175.800 -0.018 0.000 1.092 175 F CA 0.032 57.988 58.000 -0.073 0.000 1.305 175 F CB 0.213 39.138 39.000 -0.125 0.000 1.054 175 F HN 0.364 nan 8.300 nan 0.000 0.565 176 G N 1.359 110.242 108.800 0.139 0.000 2.148 176 G HA2 -0.316 3.655 3.960 0.018 0.000 0.254 176 G HA3 -0.316 3.655 3.960 0.018 0.000 0.254 176 G C 0.190 175.162 174.900 0.119 0.000 0.981 176 G CA -0.142 45.016 45.100 0.096 0.000 0.670 176 G HN 0.331 nan 8.290 nan 0.000 0.528 177 I N 0.527 121.215 120.570 0.197 0.000 2.342 177 I HA 0.398 4.579 4.170 0.018 0.000 0.291 177 I C 0.711 177.006 176.117 0.296 0.000 1.010 177 I CA -0.742 60.683 61.300 0.209 0.000 1.308 177 I CB 1.421 39.548 38.000 0.212 0.000 1.400 177 I HN 0.208 nan 8.210 nan 0.000 0.488 178 C N 6.678 126.109 119.300 0.218 0.000 2.329 178 C HA 0.281 4.752 4.460 0.018 0.000 0.329 178 C C 1.748 176.875 174.990 0.229 0.000 1.275 178 C CA -0.416 58.750 59.018 0.247 0.000 1.726 178 C CB 0.474 28.306 27.740 0.153 0.000 2.291 178 C HN 0.869 nan 8.230 nan 0.000 0.514 179 H N 3.684 122.854 119.070 0.165 0.000 2.326 179 H HA 0.004 4.572 4.556 0.019 0.000 0.301 179 H C 1.343 176.658 175.328 -0.023 0.000 1.081 179 H CA 2.252 58.296 56.048 -0.005 0.000 1.334 179 H CB 0.113 29.802 29.762 -0.121 0.000 1.385 179 H HN 0.887 nan 8.280 nan 0.000 0.504 180 R N -0.397 120.211 120.500 0.181 0.000 3.954 180 R HA -0.180 4.171 4.340 0.018 0.000 0.422 180 R C -0.584 175.777 176.300 0.103 0.000 1.091 180 R CA 1.096 57.255 56.100 0.097 0.000 1.168 180 R CB -1.694 28.628 30.300 0.037 0.000 1.752 180 R HN 0.350 nan 8.270 nan 0.000 0.547 181 D N 0.202 120.776 120.400 0.289 0.000 3.216 181 D HA 0.179 4.830 4.640 0.018 0.000 0.348 181 D C -0.473 175.853 176.300 0.043 0.000 1.407 181 D CA -0.298 53.793 54.000 0.152 0.000 0.744 181 D CB 0.337 41.170 40.800 0.055 0.000 1.264 181 D HN 0.038 nan 8.370 nan 0.000 0.543 182 I N 2.555 123.089 120.570 -0.061 0.000 2.517 182 I HA 0.183 4.364 4.170 0.018 0.000 0.285 182 I C 0.620 176.544 176.117 -0.321 0.000 1.106 182 I CA 0.423 61.552 61.300 -0.286 0.000 1.402 182 I CB -0.052 37.829 38.000 -0.198 0.000 1.399 182 I HN 0.245 nan 8.210 nan 0.000 0.535 183 K N 6.201 126.327 120.400 -0.457 0.000 2.597 183 K HA 0.463 4.793 4.320 0.018 0.000 0.282 183 K C -2.930 173.387 176.600 -0.472 0.000 0.975 183 K CA -1.311 54.525 56.287 -0.751 0.000 0.867 183 K CB 1.402 33.465 32.500 -0.729 0.000 1.465 183 K HN -0.100 nan 8.250 nan 0.000 0.417 184 P HA -0.230 nan 4.420 nan 0.000 0.217 184 P C 0.794 178.041 177.300 -0.089 0.000 1.151 184 P CA 1.556 64.578 63.100 -0.130 0.000 0.849 184 P CB 0.145 31.892 31.700 0.079 0.000 0.787 185 Q N -1.476 118.232 119.800 -0.155 0.000 2.291 185 Q HA -0.082 4.269 4.340 0.018 0.000 0.205 185 Q C 0.889 176.791 176.000 -0.164 0.000 0.970 185 Q CA 0.814 56.509 55.803 -0.181 0.000 0.876 185 Q CB -0.429 28.118 28.738 -0.318 0.000 0.935 185 Q HN 0.328 nan 8.270 nan 0.000 0.455 186 N N 0.088 118.671 118.700 -0.195 0.000 2.276 186 N HA 0.131 4.881 4.740 0.018 0.000 0.212 186 N C -0.717 174.677 175.510 -0.194 0.000 1.127 186 N CA 0.303 53.244 53.050 -0.182 0.000 0.834 186 N CB 0.605 38.971 38.487 -0.203 0.000 1.014 186 N HN 0.162 nan 8.380 nan 0.000 0.491 187 L N 1.585 122.697 121.223 -0.186 0.000 2.313 187 L HA 0.424 4.774 4.340 0.018 0.000 0.273 187 L C -0.138 176.621 176.870 -0.185 0.000 1.028 187 L CA -0.426 54.298 54.840 -0.192 0.000 0.871 187 L CB 1.046 42.978 42.059 -0.212 0.000 1.242 187 L HN -0.195 nan 8.230 nan 0.000 0.434 188 L N 4.091 125.216 121.223 -0.163 0.000 2.417 188 L HA 0.490 4.841 4.340 0.018 0.000 0.268 188 L C -0.268 176.477 176.870 -0.208 0.000 1.158 188 L CA -0.275 54.461 54.840 -0.174 0.000 0.819 188 L CB 1.010 42.978 42.059 -0.152 0.000 1.112 188 L HN 0.462 nan 8.230 nan 0.000 0.458 189 L N 1.980 123.072 121.223 -0.219 0.000 2.422 189 L HA 0.414 4.765 4.340 0.018 0.000 0.264 189 L C -0.817 175.961 176.870 -0.154 0.000 0.984 189 L CA -0.594 54.107 54.840 -0.231 0.000 0.819 189 L CB 2.532 44.387 42.059 -0.340 0.000 1.330 189 L HN 0.537 nan 8.230 nan 0.000 0.410 190 D N 3.443 123.785 120.400 -0.098 0.000 2.373 190 D HA 0.266 4.917 4.640 0.018 0.000 0.227 190 D C -2.009 174.278 176.300 -0.022 0.000 1.091 190 D CA -1.797 52.169 54.000 -0.057 0.000 0.840 190 D CB 2.494 43.275 40.800 -0.033 0.000 1.060 190 D HN 0.157 nan 8.370 nan 0.000 0.502 191 P HA -0.140 nan 4.420 nan 0.000 0.215 191 P C 0.656 177.970 177.300 0.023 0.000 1.157 191 P CA 1.101 64.192 63.100 -0.016 0.000 0.874 191 P CB 0.433 32.115 31.700 -0.031 0.000 0.790 192 D N -1.511 118.903 120.400 0.023 0.000 2.103 192 D HA -0.091 4.560 4.640 0.018 0.000 0.199 192 D C 1.908 178.238 176.300 0.050 0.000 0.978 192 D CA 2.034 56.056 54.000 0.037 0.000 0.829 192 D CB -1.082 39.733 40.800 0.025 0.000 0.981 192 D HN 0.297 nan 8.370 nan 0.000 0.464 193 T N -2.337 112.242 114.554 0.041 0.000 3.067 193 T HA 0.410 4.771 4.350 0.018 0.000 0.257 193 T C 1.348 176.090 174.700 0.071 0.000 1.105 193 T CA 0.815 62.939 62.100 0.040 0.000 1.104 193 T CB 0.274 69.151 68.868 0.014 0.000 0.925 193 T HN 0.211 nan 8.240 nan 0.000 0.498 194 A N -0.007 122.882 122.820 0.114 0.000 2.887 194 A HA -0.092 4.239 4.320 0.018 0.000 0.257 194 A C 0.400 178.090 177.584 0.178 0.000 1.372 194 A CA 0.585 52.757 52.037 0.224 0.000 0.879 194 A CB -2.633 16.519 19.000 0.253 0.000 1.082 194 A HN 0.608 nan 8.150 nan 0.000 0.703 195 V N 0.396 120.351 119.914 0.068 0.000 2.530 195 V HA 0.489 4.620 4.120 0.018 0.000 0.282 195 V C 0.586 176.671 176.094 -0.015 0.000 1.048 195 V CA 0.645 62.957 62.300 0.020 0.000 0.997 195 V CB 1.475 33.286 31.823 -0.019 0.000 0.987 195 V HN 0.663 nan 8.190 nan 0.000 0.477 196 L N 6.097 127.311 121.223 -0.014 0.000 2.325 196 L HA 0.644 4.995 4.340 0.018 0.000 0.278 196 L C -0.400 176.432 176.870 -0.064 0.000 1.023 196 L CA -0.435 54.355 54.840 -0.085 0.000 0.811 196 L CB 1.370 43.381 42.059 -0.080 0.000 1.249 196 L HN 0.566 nan 8.230 nan 0.000 0.431 197 K N 5.067 125.417 120.400 -0.083 0.000 2.541 197 K HA 0.355 4.686 4.320 0.018 0.000 0.250 197 K C -1.358 175.219 176.600 -0.039 0.000 0.950 197 K CA -0.828 55.436 56.287 -0.040 0.000 0.805 197 K CB 2.271 34.752 32.500 -0.033 0.000 1.166 197 K HN 0.414 nan 8.250 nan 0.000 0.430 198 L N 4.060 125.283 121.223 0.000 0.000 2.453 198 L HA 0.235 4.586 4.340 0.018 0.000 0.272 198 L C -0.274 176.671 176.870 0.124 0.000 1.182 198 L CA 0.290 55.122 54.840 -0.013 0.000 0.858 198 L CB 0.214 42.278 42.059 0.009 0.000 1.120 198 L HN 0.914 nan 8.230 nan 0.000 0.474 199 C N 2.294 121.618 119.300 0.041 0.000 3.318 199 C HA 0.680 5.151 4.460 0.018 0.000 0.329 199 C C -0.387 174.643 174.990 0.067 0.000 1.449 199 C CA -0.720 58.389 59.018 0.152 0.000 1.397 199 C CB 1.432 29.212 27.740 0.066 0.000 1.810 199 C HN 0.986 nan 8.230 nan 0.000 0.449 200 D N -0.115 120.367 120.400 0.137 0.000 3.729 200 D HA -0.161 4.490 4.640 0.018 0.000 0.242 200 D C -0.589 175.623 176.300 -0.147 0.000 1.091 200 D CA 0.450 54.479 54.000 0.049 0.000 1.096 200 D CB -0.919 39.866 40.800 -0.025 0.000 0.901 200 D HN 0.628 nan 8.370 nan 0.000 0.416 201 F N 0.402 120.329 119.950 -0.039 0.000 2.660 201 F HA 0.328 4.863 4.527 0.014 0.000 0.297 201 F C 2.289 178.037 175.800 -0.086 0.000 1.132 201 F CA 0.271 58.184 58.000 -0.145 0.000 1.372 201 F CB 0.548 39.508 39.000 -0.067 0.000 1.003 201 F HN 0.362 nan 8.300 nan 0.000 0.524 202 G N -0.823 108.012 108.800 0.058 0.000 2.535 202 G HA2 -0.146 3.825 3.960 0.018 0.000 0.218 202 G HA3 -0.146 3.825 3.960 0.018 0.000 0.218 202 G C 1.445 176.442 174.900 0.162 0.000 1.122 202 G CA 0.912 46.133 45.100 0.202 0.000 0.769 202 G HN 0.352 nan 8.290 nan 0.000 0.549 203 S N -0.518 115.152 115.700 -0.049 0.000 2.578 203 S HA 0.535 5.016 4.470 0.018 0.000 0.228 203 S C 1.141 175.705 174.600 -0.059 0.000 1.022 203 S CA 0.008 58.186 58.200 -0.037 0.000 0.967 203 S CB 0.741 63.881 63.200 -0.101 0.000 0.914 203 S HN 0.576 nan 8.310 nan 0.000 0.515 204 A N 2.299 125.057 122.820 -0.103 0.000 2.483 204 A HA 0.555 4.886 4.320 0.018 0.000 0.238 204 A C 0.230 177.847 177.584 0.056 0.000 1.070 204 A CA 0.303 52.325 52.037 -0.025 0.000 0.770 204 A CB 0.256 19.321 19.000 0.109 0.000 1.008 204 A HN 0.312 nan 8.150 nan 0.000 0.497 205 K N 0.947 121.393 120.400 0.075 0.000 2.572 205 K HA 0.269 4.600 4.320 0.018 0.000 0.263 205 K C -1.014 175.626 176.600 0.067 0.000 0.932 205 K CA -0.497 55.828 56.287 0.062 0.000 0.838 205 K CB 1.367 33.894 32.500 0.043 0.000 1.366 205 K HN 0.846 nan 8.250 nan 0.000 0.425 206 Q N 4.626 124.455 119.800 0.048 0.000 2.281 206 Q HA 0.212 4.563 4.340 0.018 0.000 0.267 206 Q C -1.150 174.860 176.000 0.017 0.000 1.053 206 Q CA -0.153 55.677 55.803 0.045 0.000 0.905 206 Q CB 0.526 29.286 28.738 0.036 0.000 1.195 206 Q HN 0.461 nan 8.270 nan 0.000 0.398 207 L N 4.996 126.225 121.223 0.011 0.000 2.265 207 L HA 0.401 4.752 4.340 0.018 0.000 0.288 207 L C -0.767 176.082 176.870 -0.037 0.000 1.058 207 L CA -0.936 53.884 54.840 -0.034 0.000 0.809 207 L CB 1.222 43.253 42.059 -0.047 0.000 1.179 207 L HN 0.492 nan 8.230 nan 0.000 0.429 208 V N 4.216 124.099 119.914 -0.051 0.000 2.384 208 V HA 0.325 4.456 4.120 0.018 0.000 0.287 208 V C 0.503 176.564 176.094 -0.055 0.000 1.020 208 V CA -0.796 61.480 62.300 -0.040 0.000 0.850 208 V CB 1.546 33.352 31.823 -0.029 0.000 0.987 208 V HN 0.712 nan 8.190 nan 0.000 0.436 209 R N 2.745 123.219 120.500 -0.043 0.000 2.566 209 R HA 0.233 4.584 4.340 0.018 0.000 0.273 209 R C 1.438 177.711 176.300 -0.045 0.000 0.981 209 R CA 1.571 57.645 56.100 -0.045 0.000 1.091 209 R CB 0.036 30.319 30.300 -0.029 0.000 0.924 209 R HN 1.183 nan 8.270 nan 0.000 0.411 210 G N 2.527 111.297 108.800 -0.051 0.000 2.267 210 G HA2 -0.315 3.656 3.960 0.018 0.000 0.257 210 G HA3 -0.315 3.656 3.960 0.018 0.000 0.257 210 G C -0.176 174.692 174.900 -0.053 0.000 0.998 210 G CA 0.437 45.510 45.100 -0.045 0.000 0.620 210 G HN 0.632 nan 8.290 nan 0.000 0.529 211 E N 1.573 121.733 120.200 -0.068 0.000 2.227 211 E HA 0.455 4.816 4.350 0.018 0.000 0.282 211 E C -2.432 174.102 176.600 -0.110 0.000 1.015 211 E CA -1.838 54.518 56.400 -0.073 0.000 0.823 211 E CB 1.349 31.009 29.700 -0.065 0.000 1.081 211 E HN 0.189 nan 8.360 nan 0.000 0.396 212 P HA 0.157 nan 4.420 nan 0.000 0.278 212 P C -1.009 176.204 177.300 -0.146 0.000 1.238 212 P CA -0.374 62.656 63.100 -0.117 0.000 0.794 212 P CB 0.742 32.404 31.700 -0.064 0.000 0.955 213 N N 0.206 118.778 118.700 -0.214 0.000 2.229 213 N HA 0.282 5.033 4.740 0.018 0.000 0.298 213 N C -0.815 174.657 175.510 -0.064 0.000 1.114 213 N CA -0.656 52.281 53.050 -0.189 0.000 0.776 213 N CB 2.167 40.436 38.487 -0.364 0.000 1.501 213 N HN 0.176 nan 8.380 nan 0.000 0.474 214 V N 0.005 119.867 119.914 -0.086 0.000 2.788 214 V HA 0.094 4.225 4.120 0.018 0.000 0.307 214 V C 1.296 177.332 176.094 -0.096 0.000 1.069 214 V CA 0.162 62.321 62.300 -0.234 0.000 1.173 214 V CB 0.698 32.049 31.823 -0.786 0.000 0.925 214 V HN 0.847 nan 8.190 nan 0.000 0.492 215 S N 2.378 118.040 115.700 -0.065 0.000 2.556 215 S HA 0.096 4.577 4.470 0.018 0.000 0.216 215 S C 0.878 175.460 174.600 -0.029 0.000 0.970 215 S CA 0.338 58.549 58.200 0.018 0.000 0.912 215 S CB -0.603 62.659 63.200 0.103 0.000 0.790 215 S HN 1.187 nan 8.310 nan 0.000 0.504 216 Y N 1.326 121.649 120.300 0.038 0.000 2.583 216 Y HA 0.619 5.183 4.550 0.022 0.000 0.294 216 Y C 0.063 175.964 175.900 0.002 0.000 1.170 216 Y CA -2.251 55.856 58.100 0.011 0.000 1.265 216 Y CB -1.245 37.227 38.460 0.020 0.000 1.119 216 Y HN 0.243 nan 8.280 nan 0.000 0.522 217 I N -1.977 118.558 120.570 -0.058 0.000 3.078 217 I HA 0.587 4.768 4.170 0.018 0.000 0.318 217 I C 0.525 176.629 176.117 -0.021 0.000 1.016 217 I CA -1.853 59.433 61.300 -0.024 0.000 1.130 217 I CB 0.494 38.454 38.000 -0.067 0.000 1.397 217 I HN 0.181 nan 8.210 nan 0.000 0.570 218 C N 1.432 120.730 119.300 -0.004 0.000 0.168 218 C HA -0.088 4.382 4.460 0.018 0.000 0.017 218 C C 0.414 175.433 174.990 0.048 0.000 0.171 218 C CA 0.018 59.051 59.018 0.025 0.000 0.499 218 C CB -2.007 25.742 27.740 0.015 0.000 3.212 218 C HN 1.072 nan 8.230 nan 0.000 1.118 219 S N 5.688 121.439 115.700 0.085 0.000 2.565 219 S HA 0.466 4.947 4.470 0.018 0.000 0.274 219 S C 1.074 175.745 174.600 0.119 0.000 1.309 219 S CA -0.080 58.172 58.200 0.086 0.000 1.043 219 S CB 1.581 64.834 63.200 0.089 0.000 0.939 219 S HN 1.044 nan 8.310 nan 0.000 0.504 220 R N 2.789 123.284 120.500 -0.010 0.000 2.344 220 R HA -0.317 4.034 4.340 0.018 0.000 0.210 220 R C 1.349 177.681 176.300 0.054 0.000 1.089 220 R CA 2.555 58.622 56.100 -0.055 0.000 0.748 220 R CB -1.853 28.279 30.300 -0.279 0.000 0.934 220 R HN 0.831 nan 8.270 nan 0.000 0.364 221 Y N -1.075 119.135 120.300 -0.151 0.000 2.483 221 Y HA -0.096 4.465 4.550 0.018 0.000 0.291 221 Y C 1.253 176.860 175.900 -0.488 0.000 1.143 221 Y CA 0.313 58.179 58.100 -0.389 0.000 1.289 221 Y CB -0.143 37.907 38.460 -0.684 0.000 0.983 221 Y HN 0.181 nan 8.280 nan 0.000 0.556 222 Y N -0.396 120.092 120.300 0.314 0.000 2.507 222 Y HA 0.199 4.760 4.550 0.017 0.000 0.254 222 Y C 0.459 176.566 175.900 0.345 0.000 1.171 222 Y CA -0.881 57.407 58.100 0.313 0.000 1.238 222 Y CB 0.049 38.618 38.460 0.181 0.000 1.148 222 Y HN -0.159 nan 8.280 nan 0.000 0.525 223 R N 1.405 122.079 120.500 0.291 0.000 2.389 223 R HA 0.521 4.871 4.340 0.018 0.000 0.295 223 R C 0.296 176.532 176.300 -0.106 0.000 1.075 223 R CA -0.210 55.952 56.100 0.103 0.000 1.005 223 R CB 0.751 31.052 30.300 0.001 0.000 0.987 223 R HN 0.142 nan 8.270 nan 0.000 0.452 224 A N 5.101 127.715 122.820 -0.343 0.000 2.425 224 A HA 0.192 4.522 4.320 0.018 0.000 0.242 224 A C -1.408 175.719 177.584 -0.762 0.000 1.077 224 A CA -1.247 50.180 52.037 -1.017 0.000 0.781 224 A CB 0.087 18.788 19.000 -0.499 0.000 1.020 224 A HN 0.478 nan 8.150 nan 0.000 0.494 225 P HA -0.231 nan 4.420 nan 0.000 0.216 225 P C 1.337 178.519 177.300 -0.198 0.000 1.153 225 P CA 1.740 64.524 63.100 -0.526 0.000 0.858 225 P CB 0.042 31.532 31.700 -0.352 0.000 0.789 226 E N 0.250 120.395 120.200 -0.092 0.000 2.153 226 E HA -0.163 4.198 4.350 0.018 0.000 0.194 226 E C 1.948 178.561 176.600 0.022 0.000 0.988 226 E CA 1.206 57.652 56.400 0.077 0.000 0.811 226 E CB -1.323 28.415 29.700 0.062 0.000 0.746 226 E HN 0.294 nan 8.360 nan 0.000 0.466 227 L N 0.423 121.567 121.223 -0.131 0.000 2.109 227 L HA -0.037 4.314 4.340 0.018 0.000 0.207 227 L C 2.805 179.617 176.870 -0.096 0.000 1.086 227 L CA 0.751 55.505 54.840 -0.142 0.000 0.760 227 L CB -0.373 41.541 42.059 -0.242 0.000 0.910 227 L HN 0.044 nan 8.230 nan 0.000 0.437 228 I N -0.702 119.756 120.570 -0.187 0.000 2.226 228 I HA -0.290 3.890 4.170 0.018 0.000 0.245 228 I C 2.021 178.032 176.117 -0.178 0.000 1.100 228 I CA 1.442 62.603 61.300 -0.232 0.000 1.374 228 I CB -0.244 37.511 38.000 -0.408 0.000 1.057 228 I HN 0.116 nan 8.210 nan 0.000 0.413 229 F N 1.082 121.006 119.950 -0.043 0.000 2.771 229 F HA 0.109 4.646 4.527 0.016 0.000 0.299 229 F C 1.864 177.667 175.800 0.006 0.000 1.177 229 F CA 0.783 58.775 58.000 -0.013 0.000 1.450 229 F CB -0.761 38.221 39.000 -0.030 0.000 1.114 229 F HN 0.231 nan 8.300 nan 0.000 0.587 230 G N 0.007 108.899 108.800 0.153 0.000 2.137 230 G HA2 -0.129 3.842 3.960 0.018 0.000 0.237 230 G HA3 -0.129 3.842 3.960 0.018 0.000 0.237 230 G C 0.452 175.433 174.900 0.135 0.000 1.002 230 G CA -0.145 45.032 45.100 0.127 0.000 0.702 230 G HN 0.653 nan 8.290 nan 0.000 0.515 231 A N -0.665 122.247 122.820 0.153 0.000 2.483 231 A HA 0.656 4.986 4.320 0.018 0.000 0.238 231 A C 1.308 179.026 177.584 0.224 0.000 1.070 231 A CA 1.658 53.792 52.037 0.162 0.000 0.770 231 A CB 0.627 19.731 19.000 0.174 0.000 1.008 231 A HN 0.965 nan 8.150 nan 0.000 0.497 232 T N -0.700 113.931 114.554 0.130 0.000 3.040 232 T HA 0.096 4.457 4.350 0.018 0.000 0.266 232 T C 0.292 174.913 174.700 -0.132 0.000 1.005 232 T CA 0.631 62.761 62.100 0.050 0.000 0.906 232 T CB -0.226 68.655 68.868 0.022 0.000 1.082 232 T HN 0.829 nan 8.240 nan 0.000 0.531 233 D N 0.707 121.062 120.400 -0.075 0.000 2.559 233 D HA 0.108 4.759 4.640 0.018 0.000 0.234 233 D C 0.331 176.564 176.300 -0.112 0.000 1.226 233 D CA -0.669 53.246 54.000 -0.142 0.000 0.830 233 D CB -1.068 39.697 40.800 -0.058 0.000 1.028 233 D HN 0.544 nan 8.370 nan 0.000 0.492 234 Y N 0.404 120.699 120.300 -0.008 0.000 2.385 234 Y HA 0.467 5.032 4.550 0.024 0.000 0.346 234 Y C 0.940 176.834 175.900 -0.010 0.000 1.270 234 Y CA -0.793 57.305 58.100 -0.004 0.000 1.472 234 Y CB 0.086 38.544 38.460 -0.004 0.000 1.354 234 Y HN -0.029 nan 8.280 nan 0.000 0.611 235 T N -2.803 111.883 114.554 0.220 0.000 2.804 235 T HA 0.322 4.683 4.350 0.018 0.000 0.272 235 T C 0.765 175.545 174.700 0.132 0.000 0.986 235 T CA -0.432 61.731 62.100 0.104 0.000 0.999 235 T CB 0.953 69.849 68.868 0.045 0.000 1.307 235 T HN 0.614 nan 8.240 nan 0.000 0.586 236 S N 0.826 116.507 115.700 -0.032 0.000 2.469 236 S HA -0.070 4.411 4.470 0.018 0.000 0.238 236 S C 2.150 176.711 174.600 -0.065 0.000 0.998 236 S CA 1.110 59.181 58.200 -0.215 0.000 0.957 236 S CB -0.764 61.983 63.200 -0.756 0.000 0.764 236 S HN 0.888 nan 8.310 nan 0.000 0.514 237 S N 2.215 117.945 115.700 0.051 0.000 2.537 237 S HA -0.086 4.395 4.470 0.018 0.000 0.240 237 S C 1.716 176.445 174.600 0.215 0.000 0.981 237 S CA 0.812 59.108 58.200 0.158 0.000 0.948 237 S CB -1.029 62.262 63.200 0.152 0.000 0.759 237 S HN 0.771 nan 8.310 nan 0.000 0.531 238 I N -0.782 119.892 120.570 0.172 0.000 2.394 238 I HA -0.054 4.127 4.170 0.018 0.000 0.251 238 I C 1.593 177.857 176.117 0.246 0.000 1.136 238 I CA 1.443 62.839 61.300 0.159 0.000 1.425 238 I CB -0.516 37.477 38.000 -0.010 0.000 1.079 238 I HN -0.020 nan 8.210 nan 0.000 0.425 239 D N 1.567 122.122 120.400 0.258 0.000 2.144 239 D HA -0.099 4.552 4.640 0.018 0.000 0.200 239 D C 2.497 178.973 176.300 0.294 0.000 0.978 239 D CA 1.220 55.387 54.000 0.278 0.000 0.833 239 D CB -0.158 40.876 40.800 0.390 0.000 0.961 239 D HN 0.305 nan 8.370 nan 0.000 0.470 240 V N 0.775 120.905 119.914 0.359 0.000 2.427 240 V HA -0.175 3.956 4.120 0.018 0.000 0.248 240 V C 2.132 178.434 176.094 0.346 0.000 1.051 240 V CA 1.139 63.668 62.300 0.381 0.000 1.048 240 V CB -0.406 31.626 31.823 0.348 0.000 0.666 240 V HN 0.406 nan 8.190 nan 0.000 0.456 241 W N 1.016 122.430 121.300 0.188 0.000 2.355 241 W HA -0.186 4.484 4.660 0.016 0.000 0.309 241 W C 2.448 179.085 176.519 0.198 0.000 1.206 241 W CA 1.938 59.392 57.345 0.182 0.000 1.284 241 W CB -0.504 29.046 29.460 0.150 0.000 1.145 241 W HN 0.315 nan 8.180 nan 0.000 0.502 242 S N 1.111 117.067 115.700 0.427 0.000 2.370 242 S HA -0.179 4.302 4.470 0.018 0.000 0.226 242 S C 2.135 176.823 174.600 0.147 0.000 1.033 242 S CA 1.902 60.300 58.200 0.331 0.000 1.011 242 S CB -0.798 62.556 63.200 0.256 0.000 0.852 242 S HN 0.369 nan 8.310 nan 0.000 0.457 243 A N 1.364 124.227 122.820 0.072 0.000 1.930 243 A HA 0.106 4.436 4.320 0.018 0.000 0.217 243 A C 2.333 179.907 177.584 -0.015 0.000 1.175 243 A CA 1.625 53.618 52.037 -0.074 0.000 0.627 243 A CB -1.333 17.511 19.000 -0.261 0.000 0.815 243 A HN 0.521 nan 8.150 nan 0.000 0.443 244 G N -0.967 107.850 108.800 0.027 0.000 2.432 244 G HA2 -0.249 3.722 3.960 0.018 0.000 0.219 244 G HA3 -0.249 3.722 3.960 0.018 0.000 0.219 244 G C 1.512 176.338 174.900 -0.123 0.000 1.135 244 G CA 1.315 46.377 45.100 -0.064 0.000 0.767 244 G HN 0.522 nan 8.290 nan 0.000 0.550 245 C N -0.216 119.024 119.300 -0.101 0.000 2.435 245 C HA 0.065 4.536 4.460 0.018 0.000 0.279 245 C C 3.023 178.078 174.990 0.108 0.000 1.321 245 C CA 0.480 59.483 59.018 -0.025 0.000 1.752 245 C CB -0.730 27.097 27.740 0.146 0.000 1.959 245 C HN 0.293 nan 8.230 nan 0.000 0.500 246 V N 0.895 120.889 119.914 0.132 0.000 2.379 246 V HA -0.163 3.968 4.120 0.018 0.000 0.245 246 V C 2.347 178.468 176.094 0.045 0.000 1.044 246 V CA 1.813 64.174 62.300 0.102 0.000 1.036 246 V CB -0.705 31.108 31.823 -0.017 0.000 0.664 246 V HN 0.514 nan 8.190 nan 0.000 0.453 247 L N 1.222 122.446 121.223 0.001 0.000 1.994 247 L HA -0.098 4.252 4.340 0.018 0.000 0.208 247 L C 2.466 179.302 176.870 -0.056 0.000 1.071 247 L CA 2.540 57.364 54.840 -0.028 0.000 0.745 247 L CB -1.035 40.986 42.059 -0.064 0.000 0.892 247 L HN 0.202 nan 8.230 nan 0.000 0.431 248 A N -0.774 122.026 122.820 -0.033 0.000 1.908 248 A HA -0.298 4.033 4.320 0.018 0.000 0.218 248 A C 2.339 179.994 177.584 0.118 0.000 1.181 248 A CA 1.932 54.030 52.037 0.102 0.000 0.627 248 A CB -0.849 18.206 19.000 0.092 0.000 0.818 248 A HN 0.671 nan 8.150 nan 0.000 0.445 249 E N -0.209 120.023 120.200 0.053 0.000 2.077 249 E HA -0.159 4.202 4.350 0.018 0.000 0.193 249 E C 1.893 178.534 176.600 0.068 0.000 0.989 249 E CA 1.113 57.552 56.400 0.065 0.000 0.800 249 E CB -0.208 29.562 29.700 0.118 0.000 0.746 249 E HN 0.645 nan 8.360 nan 0.000 0.452 250 L N 0.441 121.696 121.223 0.054 0.000 2.141 250 L HA -0.161 4.190 4.340 0.018 0.000 0.209 250 L C 2.430 179.308 176.870 0.013 0.000 1.094 250 L CA 0.627 55.489 54.840 0.036 0.000 0.763 250 L CB -0.252 41.835 42.059 0.047 0.000 0.908 250 L HN 0.257 nan 8.230 nan 0.000 0.437 251 L N -0.817 120.403 121.223 -0.006 0.000 2.044 251 L HA -0.168 4.182 4.340 0.018 0.000 0.205 251 L C 2.415 179.347 176.870 0.103 0.000 1.075 251 L CA 1.008 55.825 54.840 -0.039 0.000 0.747 251 L CB -0.350 41.527 42.059 -0.304 0.000 0.903 251 L HN 0.218 nan 8.230 nan 0.000 0.435 252 L N -0.623 120.717 121.223 0.194 0.000 2.109 252 L HA -0.007 4.344 4.340 0.018 0.000 0.207 252 L C 1.681 178.601 176.870 0.084 0.000 1.086 252 L CA 1.113 56.056 54.840 0.170 0.000 0.760 252 L CB -0.528 41.600 42.059 0.115 0.000 0.910 252 L HN 0.540 nan 8.230 nan 0.000 0.437 253 G N -0.458 108.382 108.800 0.066 0.000 2.179 253 G HA2 -0.206 3.764 3.960 0.018 0.000 0.220 253 G HA3 -0.206 3.764 3.960 0.018 0.000 0.220 253 G C 0.092 175.016 174.900 0.039 0.000 0.990 253 G CA 0.249 45.382 45.100 0.056 0.000 0.646 253 G HN 0.488 nan 8.290 nan 0.000 0.517 254 Q N -1.309 118.505 119.800 0.024 0.000 2.575 254 Q HA 0.638 4.989 4.340 0.018 0.000 0.290 254 Q C -3.406 172.573 176.000 -0.036 0.000 0.963 254 Q CA -2.193 53.609 55.803 -0.001 0.000 0.783 254 Q CB 1.455 30.176 28.738 -0.029 0.000 1.467 254 Q HN 0.082 nan 8.270 nan 0.000 0.402 255 P HA 0.056 nan 4.420 nan 0.000 0.266 255 P C -0.147 176.990 177.300 -0.271 0.000 1.195 255 P CA 0.140 63.136 63.100 -0.172 0.000 0.768 255 P CB 0.565 32.044 31.700 -0.369 0.000 0.838 256 I N 1.661 122.020 120.570 -0.352 0.000 2.852 256 I HA 0.039 4.220 4.170 0.018 0.000 0.264 256 I C -0.091 175.667 176.117 -0.597 0.000 1.179 256 I CA 0.766 61.740 61.300 -0.543 0.000 1.480 256 I CB 0.264 37.801 38.000 -0.771 0.000 1.111 256 I HN 0.127 nan 8.210 nan 0.000 0.441 257 F N 2.827 122.665 119.950 -0.186 0.000 2.542 257 F HA 0.452 4.989 4.527 0.017 0.000 0.323 257 F C -2.267 173.380 175.800 -0.256 0.000 1.411 257 F CA -3.275 54.635 58.000 -0.152 0.000 1.124 257 F CB -0.407 38.590 39.000 -0.005 0.000 1.331 257 F HN -0.069 nan 8.300 nan 0.000 0.560 258 P HA 0.561 nan 4.420 nan 0.000 0.274 258 P C 0.022 177.255 177.300 -0.112 0.000 1.256 258 P CA -0.045 62.712 63.100 -0.572 0.000 0.795 258 P CB 2.007 33.350 31.700 -0.595 0.000 1.038 259 G N 0.305 109.140 108.800 0.058 0.000 2.277 259 G HA2 0.035 4.006 3.960 0.018 0.000 0.272 259 G HA3 0.035 4.006 3.960 0.018 0.000 0.272 259 G C -0.360 174.650 174.900 0.183 0.000 1.692 259 G CA -0.502 44.663 45.100 0.108 0.000 0.926 259 G HN 0.325 nan 8.290 nan 0.000 0.720 260 D N -0.152 120.320 120.400 0.120 0.000 2.347 260 D HA 0.140 4.790 4.640 0.018 0.000 0.213 260 D C 1.693 178.030 176.300 0.061 0.000 0.985 260 D CA 1.480 55.537 54.000 0.095 0.000 0.879 260 D CB 0.544 41.385 40.800 0.068 0.000 0.919 260 D HN 0.712 nan 8.370 nan 0.000 0.526 261 S N -1.911 113.823 115.700 0.056 0.000 2.634 261 S HA 0.584 5.065 4.470 0.018 0.000 0.296 261 S C 1.325 175.945 174.600 0.034 0.000 1.104 261 S CA -0.421 57.801 58.200 0.038 0.000 0.920 261 S CB 1.902 65.121 63.200 0.032 0.000 1.111 261 S HN -0.028 nan 8.310 nan 0.000 0.493 262 G N 0.581 109.390 108.800 0.015 0.000 2.422 262 G HA2 -0.111 3.860 3.960 0.018 0.000 0.218 262 G HA3 -0.111 3.860 3.960 0.018 0.000 0.218 262 G C 1.127 176.029 174.900 0.003 0.000 1.146 262 G CA 0.998 46.088 45.100 -0.018 0.000 0.769 262 G HN 0.652 nan 8.290 nan 0.000 0.547 263 V N 1.564 121.515 119.914 0.061 0.000 2.287 263 V HA -0.194 3.937 4.120 0.018 0.000 0.248 263 V C 2.584 178.762 176.094 0.139 0.000 1.053 263 V CA 2.259 64.656 62.300 0.162 0.000 1.027 263 V CB -0.463 31.422 31.823 0.103 0.000 0.646 263 V HN 0.278 nan 8.190 nan 0.000 0.447 264 D N -0.447 119.999 120.400 0.077 0.000 2.144 264 D HA -0.181 4.469 4.640 0.018 0.000 0.199 264 D C 2.339 178.656 176.300 0.029 0.000 0.984 264 D CA 1.226 55.261 54.000 0.058 0.000 0.834 264 D CB -0.259 40.570 40.800 0.049 0.000 0.955 264 D HN 0.543 nan 8.370 nan 0.000 0.465 265 Q N -0.021 119.788 119.800 0.015 0.000 2.050 265 Q HA -0.049 4.301 4.340 0.018 0.000 0.202 265 Q C 2.487 178.419 176.000 -0.115 0.000 0.980 265 Q CA 0.722 56.519 55.803 -0.010 0.000 0.840 265 Q CB -0.102 28.638 28.738 0.004 0.000 0.898 265 Q HN 0.290 nan 8.270 nan 0.000 0.424 266 L N -0.169 120.952 121.223 -0.169 0.000 2.083 266 L HA -0.187 4.163 4.340 0.018 0.000 0.209 266 L C 2.294 178.975 176.870 -0.316 0.000 1.083 266 L CA 0.657 55.292 54.840 -0.341 0.000 0.752 266 L CB -0.402 41.350 42.059 -0.510 0.000 0.899 266 L HN 0.122 nan 8.230 nan 0.000 0.433 267 V N -0.393 119.443 119.914 -0.129 0.000 2.343 267 V HA -0.246 3.885 4.120 0.018 0.000 0.247 267 V C 2.514 178.563 176.094 -0.076 0.000 1.051 267 V CA 1.632 63.901 62.300 -0.051 0.000 1.036 267 V CB -0.443 31.421 31.823 0.069 0.000 0.654 267 V HN 0.443 nan 8.190 nan 0.000 0.451 268 E N -0.159 120.008 120.200 -0.056 0.000 2.150 268 E HA -0.129 4.231 4.350 0.018 0.000 0.193 268 E C 2.145 178.719 176.600 -0.044 0.000 0.985 268 E CA 1.194 57.598 56.400 0.006 0.000 0.814 268 E CB -0.217 29.550 29.700 0.111 0.000 0.752 268 E HN 0.582 nan 8.360 nan 0.000 0.466 269 I N 0.704 121.079 120.570 -0.326 0.000 2.252 269 I HA -0.212 3.968 4.170 0.018 0.000 0.245 269 I C 2.397 178.365 176.117 -0.248 0.000 1.102 269 I CA 0.807 61.727 61.300 -0.633 0.000 1.385 269 I CB -0.192 37.415 38.000 -0.655 0.000 1.064 269 I HN 0.018 nan 8.210 nan 0.000 0.414 270 I N 0.697 121.171 120.570 -0.161 0.000 2.315 270 I HA -0.266 3.915 4.170 0.018 0.000 0.248 270 I C 2.410 178.491 176.117 -0.061 0.000 1.117 270 I CA 1.308 62.570 61.300 -0.063 0.000 1.404 270 I CB -0.351 37.580 38.000 -0.115 0.000 1.071 270 I HN 0.150 nan 8.210 nan 0.000 0.419 271 K N 0.244 120.593 120.400 -0.085 0.000 2.160 271 K HA -0.157 4.173 4.320 0.018 0.000 0.206 271 K C 1.956 178.469 176.600 -0.145 0.000 1.047 271 K CA 1.291 57.512 56.287 -0.110 0.000 0.930 271 K CB -0.049 32.370 32.500 -0.135 0.000 0.720 271 K HN 0.221 nan 8.250 nan 0.000 0.450 272 V N 0.809 120.633 119.914 -0.151 0.000 2.436 272 V HA -0.085 4.046 4.120 0.018 0.000 0.240 272 V C 1.948 177.847 176.094 -0.325 0.000 1.040 272 V CA 1.038 63.167 62.300 -0.284 0.000 1.052 272 V CB -0.162 31.454 31.823 -0.345 0.000 0.707 272 V HN 0.214 nan 8.190 nan 0.000 0.469 273 L N 0.063 121.161 121.223 -0.209 0.000 2.418 273 L HA 0.414 4.765 4.340 0.018 0.000 0.218 273 L C 1.168 178.060 176.870 0.037 0.000 1.125 273 L CA 0.888 55.646 54.840 -0.137 0.000 0.835 273 L CB -0.725 41.150 42.059 -0.307 0.000 0.953 273 L HN 0.573 nan 8.230 nan 0.000 0.454 274 G N 0.099 108.933 108.800 0.056 0.000 2.712 274 G HA2 -0.196 3.774 3.960 0.018 0.000 0.683 274 G HA3 -0.196 3.774 3.960 0.018 0.000 0.683 274 G C -0.280 174.723 174.900 0.172 0.000 1.320 274 G CA -0.683 44.475 45.100 0.097 0.000 0.847 274 G HN -0.032 nan 8.290 nan 0.000 0.553 275 T N 3.145 117.750 114.554 0.086 0.000 2.916 275 T HA 0.483 4.844 4.350 0.018 0.000 0.303 275 T C -1.891 172.781 174.700 -0.047 0.000 1.025 275 T CA 0.142 62.254 62.100 0.019 0.000 1.142 275 T CB 0.993 69.869 68.868 0.014 0.000 0.947 275 T HN 0.551 nan 8.240 nan 0.000 0.544 276 P HA 0.206 nan 4.420 nan 0.000 0.276 276 P C 0.284 177.445 177.300 -0.232 0.000 1.230 276 P CA -0.527 62.259 63.100 -0.523 0.000 0.776 276 P CB 0.232 31.424 31.700 -0.846 0.000 0.888 277 T N -0.227 114.235 114.554 -0.153 0.000 2.860 277 T HA 0.125 4.486 4.350 0.018 0.000 0.299 277 T C 1.306 175.937 174.700 -0.115 0.000 1.045 277 T CA -0.518 61.531 62.100 -0.084 0.000 1.071 277 T CB 0.705 69.552 68.868 -0.035 0.000 0.985 277 T HN 0.321 nan 8.240 nan 0.000 0.537 278 R N 0.279 120.728 120.500 -0.084 0.000 2.127 278 R HA -0.141 4.210 4.340 0.018 0.000 0.238 278 R C 2.271 178.513 176.300 -0.098 0.000 1.134 278 R CA 1.748 57.792 56.100 -0.094 0.000 0.975 278 R CB -0.229 30.032 30.300 -0.064 0.000 0.865 278 R HN 0.946 nan 8.270 nan 0.000 0.447 279 E N 0.330 120.488 120.200 -0.070 0.000 2.072 279 E HA -0.208 4.153 4.350 0.018 0.000 0.190 279 E C 1.774 178.336 176.600 -0.063 0.000 0.982 279 E CA 1.028 57.396 56.400 -0.054 0.000 0.803 279 E CB 0.074 29.759 29.700 -0.026 0.000 0.755 279 E HN 0.452 nan 8.360 nan 0.000 0.453 280 Q N 0.185 119.940 119.800 -0.074 0.000 2.170 280 Q HA -0.131 4.220 4.340 0.018 0.000 0.203 280 Q C 2.286 178.203 176.000 -0.138 0.000 0.976 280 Q CA 1.289 57.050 55.803 -0.069 0.000 0.858 280 Q CB -0.050 28.637 28.738 -0.084 0.000 0.907 280 Q HN 0.404 nan 8.270 nan 0.000 0.433 281 I N 0.207 120.644 120.570 -0.222 0.000 2.394 281 I HA -0.254 3.927 4.170 0.018 0.000 0.251 281 I C 2.547 178.515 176.117 -0.249 0.000 1.136 281 I CA 0.879 61.980 61.300 -0.330 0.000 1.425 281 I CB -0.193 37.587 38.000 -0.368 0.000 1.079 281 I HN 0.147 nan 8.210 nan 0.000 0.425 282 R N 1.358 121.766 120.500 -0.154 0.000 2.090 282 R HA -0.133 4.218 4.340 0.018 0.000 0.228 282 R C 1.919 178.179 176.300 -0.068 0.000 1.110 282 R CA 1.269 57.307 56.100 -0.104 0.000 0.973 282 R CB 0.001 30.258 30.300 -0.072 0.000 0.869 282 R HN 0.405 nan 8.270 nan 0.000 0.440 283 E N 0.084 120.256 120.200 -0.048 0.000 2.208 283 E HA -0.136 4.225 4.350 0.018 0.000 0.193 283 E C 1.887 178.490 176.600 0.005 0.000 0.988 283 E CA 0.984 57.380 56.400 -0.007 0.000 0.828 283 E CB -0.003 29.709 29.700 0.020 0.000 0.763 283 E HN 0.442 nan 8.360 nan 0.000 0.478 284 M N 0.130 119.717 119.600 -0.021 0.000 2.492 284 M HA -0.015 4.476 4.480 0.018 0.000 0.262 284 M C 1.000 177.300 176.300 -0.000 0.000 1.090 284 M CA 0.645 55.952 55.300 0.013 0.000 1.110 284 M CB -0.043 32.570 32.600 0.022 0.000 1.407 284 M HN 0.119 nan 8.290 nan 0.000 0.470 285 N N -1.396 117.272 118.700 -0.053 0.000 2.731 285 N HA -0.128 4.623 4.740 0.018 0.000 0.222 285 N C -2.044 173.422 175.510 -0.072 0.000 0.263 285 N CA 1.219 54.243 53.050 -0.044 0.000 4.078 285 N CB -2.014 36.476 38.487 0.006 0.000 0.942 285 N HN 0.076 nan 8.380 nan 0.000 0.234 293 F N 1.016 120.973 119.950 0.012 0.000 2.470 293 F HA 0.684 5.222 4.527 0.018 0.000 0.329 293 F C -1.433 174.369 175.800 0.004 0.000 1.072 293 F CA -2.043 55.965 58.000 0.013 0.000 0.989 293 F CB 1.731 40.747 39.000 0.026 0.000 1.193 293 F HN 0.193 nan 8.300 nan 0.000 0.481 294 P HA 0.011 nan 4.420 nan 0.000 0.272 294 P C -1.360 176.009 177.300 0.115 0.000 1.248 294 P CA -0.372 62.807 63.100 0.131 0.000 0.799 294 P CB 0.358 32.127 31.700 0.116 0.000 0.997 295 Q N 0.779 120.620 119.800 0.068 0.000 2.721 295 Q HA 0.351 4.702 4.340 0.018 0.000 0.257 295 Q C -0.810 175.213 176.000 0.039 0.000 1.070 295 Q CA -0.194 55.640 55.803 0.051 0.000 0.910 295 Q CB -0.276 28.485 28.738 0.037 0.000 1.163 295 Q HN 0.378 nan 8.270 nan 0.000 0.501 296 I N 1.914 122.508 120.570 0.039 0.000 2.532 296 I HA 0.252 4.433 4.170 0.018 0.000 0.292 296 I C 0.161 176.297 176.117 0.032 0.000 1.014 296 I CA -0.400 60.917 61.300 0.029 0.000 1.340 296 I CB 1.221 39.232 38.000 0.018 0.000 1.422 296 I HN 0.297 nan 8.210 nan 0.000 0.528 297 K N 3.515 123.933 120.400 0.031 0.000 2.123 297 K HA 0.579 4.910 4.320 0.018 0.000 0.248 297 K C -0.305 176.316 176.600 0.034 0.000 0.969 297 K CA -0.808 55.500 56.287 0.035 0.000 0.882 297 K CB 1.367 33.886 32.500 0.030 0.000 1.080 297 K HN 0.681 nan 8.250 nan 0.000 0.441 298 A N 1.978 124.818 122.820 0.034 0.000 2.563 298 A HA -0.106 4.225 4.320 0.018 0.000 0.256 298 A C -0.423 177.157 177.584 -0.006 0.000 1.056 298 A CA 0.358 52.400 52.037 0.009 0.000 0.775 298 A CB -0.686 18.328 19.000 0.023 0.000 0.973 298 A HN 0.721 nan 8.150 nan 0.000 0.516 299 H N 5.180 124.157 119.070 -0.154 0.000 2.864 299 H HA 0.356 4.922 4.556 0.018 0.000 0.281 299 H C -2.042 173.169 175.328 -0.195 0.000 1.093 299 H CA -1.625 54.322 56.048 -0.168 0.000 1.453 299 H CB 0.588 30.220 29.762 -0.217 0.000 1.462 299 H HN 0.473 nan 8.280 nan 0.000 0.480 300 P HA -0.179 nan 4.420 nan 0.000 0.256 300 P C 0.343 177.526 177.300 -0.195 0.000 1.173 300 P CA 0.433 63.395 63.100 -0.230 0.000 0.768 300 P CB 0.288 31.869 31.700 -0.199 0.000 0.758 301 W N 3.019 124.272 121.300 -0.077 0.000 2.313 301 W HA -0.198 4.473 4.660 0.018 0.000 0.293 301 W C 2.323 178.846 176.519 0.007 0.000 1.216 301 W CA 1.821 59.156 57.345 -0.016 0.000 1.223 301 W CB -1.195 28.296 29.460 0.051 0.000 1.138 301 W HN 0.304 nan 8.180 nan 0.000 0.535 302 T N -0.508 114.179 114.554 0.220 0.000 2.929 302 T HA -0.207 4.153 4.350 0.018 0.000 0.271 302 T C 1.534 176.286 174.700 0.088 0.000 1.085 302 T CA 1.446 63.643 62.100 0.162 0.000 1.125 302 T CB -0.216 68.704 68.868 0.087 0.000 0.874 302 T HN -0.070 nan 8.240 nan 0.000 0.494 303 K N 0.935 121.314 120.400 -0.034 0.000 2.366 303 K HA 0.127 4.458 4.320 0.018 0.000 0.198 303 K C 1.829 178.456 176.600 0.044 0.000 1.044 303 K CA 0.317 56.569 56.287 -0.057 0.000 0.973 303 K CB -0.343 31.964 32.500 -0.322 0.000 0.767 303 K HN 0.151 nan 8.250 nan 0.000 0.475 304 V N 0.429 120.332 119.914 -0.018 0.000 2.379 304 V HA -0.027 4.104 4.120 0.018 0.000 0.245 304 V C 0.690 176.558 176.094 -0.378 0.000 1.044 304 V CA 1.149 63.310 62.300 -0.232 0.000 1.036 304 V CB -0.354 31.184 31.823 -0.475 0.000 0.664 304 V HN 0.023 nan 8.190 nan 0.000 0.453 305 F N -0.307 119.694 119.950 0.086 0.000 2.450 305 F HA 0.568 5.105 4.527 0.017 0.000 0.328 305 F C 0.941 176.759 175.800 0.028 0.000 1.068 305 F CA -1.343 56.683 58.000 0.042 0.000 1.007 305 F CB 0.395 39.410 39.000 0.024 0.000 1.251 305 F HN -0.090 nan 8.300 nan 0.000 0.492 306 R N 1.462 122.093 120.500 0.218 0.000 2.784 306 R HA 0.206 4.557 4.340 0.018 0.000 0.266 306 R C -2.446 173.919 176.300 0.108 0.000 1.044 306 R CA -1.379 54.794 56.100 0.122 0.000 1.151 306 R CB -0.709 29.647 30.300 0.093 0.000 1.037 306 R HN 0.322 nan 8.270 nan 0.000 0.478 307 P HA 0.093 nan 4.420 nan 0.000 0.275 307 P C -0.237 177.090 177.300 0.045 0.000 1.228 307 P CA -0.143 62.991 63.100 0.056 0.000 0.786 307 P CB 1.170 32.895 31.700 0.041 0.000 0.927 308 R N -1.824 118.696 120.500 0.034 0.000 2.557 308 R HA -0.063 4.288 4.340 0.018 0.000 0.344 308 R C 0.155 176.460 176.300 0.010 0.000 0.359 308 R CA 0.795 56.908 56.100 0.021 0.000 1.446 308 R CB -3.002 27.311 30.300 0.022 0.000 1.707 308 R HN 0.512 nan 8.270 nan 0.000 0.276 309 T N 5.410 119.971 114.554 0.011 0.000 2.800 309 T HA 0.128 4.489 4.350 0.018 0.000 0.283 309 T C -2.363 172.304 174.700 -0.054 0.000 0.999 309 T CA -0.114 61.962 62.100 -0.039 0.000 1.176 309 T CB 0.557 69.395 68.868 -0.050 0.000 0.973 309 T HN -0.008 nan 8.240 nan 0.000 0.519 310 P HA 0.088 nan 4.420 nan 0.000 0.261 310 P C -1.825 175.428 177.300 -0.078 0.000 1.183 310 P CA -1.165 61.916 63.100 -0.031 0.000 0.761 310 P CB 0.260 31.986 31.700 0.044 0.000 0.785 311 P HA -0.208 nan 4.420 nan 0.000 0.217 311 P C 1.007 178.262 177.300 -0.075 0.000 1.148 311 P CA 1.474 64.547 63.100 -0.045 0.000 0.828 311 P CB 0.069 31.762 31.700 -0.012 0.000 0.783 312 E N -0.486 119.697 120.200 -0.029 0.000 2.153 312 E HA -0.117 4.244 4.350 0.018 0.000 0.194 312 E C 2.099 178.551 176.600 -0.247 0.000 0.988 312 E CA 1.374 57.789 56.400 0.026 0.000 0.811 312 E CB -1.043 28.769 29.700 0.186 0.000 0.746 312 E HN 0.178 nan 8.360 nan 0.000 0.466 313 A N 0.731 123.251 122.820 -0.499 0.000 1.873 313 A HA -0.147 4.184 4.320 0.018 0.000 0.215 313 A C 2.241 179.336 177.584 -0.815 0.000 1.186 313 A CA 1.186 52.549 52.037 -1.123 0.000 0.616 313 A CB -0.631 17.773 19.000 -0.993 0.000 0.823 313 A HN 0.188 nan 8.150 nan 0.000 0.442 314 I N -0.168 120.072 120.570 -0.551 0.000 2.226 314 I HA -0.285 3.896 4.170 0.018 0.000 0.245 314 I C 2.983 178.841 176.117 -0.432 0.000 1.100 314 I CA 1.034 62.086 61.300 -0.414 0.000 1.374 314 I CB -0.357 37.574 38.000 -0.115 0.000 1.057 314 I HN 0.360 nan 8.210 nan 0.000 0.413 315 A N 0.776 123.415 122.820 -0.302 0.000 1.883 315 A HA -0.240 4.090 4.320 0.018 0.000 0.217 315 A C 2.260 179.633 177.584 -0.351 0.000 1.186 315 A CA 1.723 53.629 52.037 -0.218 0.000 0.624 315 A CB -0.885 18.104 19.000 -0.018 0.000 0.822 315 A HN 0.384 nan 8.150 nan 0.000 0.444 316 L N -0.058 120.819 121.223 -0.576 0.000 2.012 316 L HA -0.182 4.169 4.340 0.018 0.000 0.210 316 L C 2.506 179.038 176.870 -0.564 0.000 1.073 316 L CA 2.167 56.534 54.840 -0.788 0.000 0.748 316 L CB -1.114 40.335 42.059 -1.017 0.000 0.891 316 L HN 0.481 nan 8.230 nan 0.000 0.431 317 C N -0.374 118.543 119.300 -0.637 0.000 2.401 317 C HA -0.179 4.292 4.460 0.018 0.000 0.276 317 C C 3.179 177.711 174.990 -0.764 0.000 1.233 317 C CA 1.301 59.921 59.018 -0.662 0.000 1.753 317 C CB -1.391 25.872 27.740 -0.795 0.000 2.029 317 C HN 0.823 nan 8.230 nan 0.000 0.478 318 S N 0.420 115.560 115.700 -0.934 0.000 2.423 318 S HA -0.091 4.389 4.470 0.018 0.000 0.231 318 S C 1.718 176.176 174.600 -0.236 0.000 1.014 318 S CA 0.978 58.750 58.200 -0.712 0.000 0.965 318 S CB -0.332 62.478 63.200 -0.650 0.000 0.785 318 S HN 0.530 nan 8.310 nan 0.000 0.495 319 R N 0.612 120.977 120.500 -0.225 0.000 2.297 319 R HA 0.413 4.763 4.340 0.018 0.000 0.197 319 R C 1.720 177.986 176.300 -0.057 0.000 0.943 319 R CA 0.227 56.273 56.100 -0.090 0.000 1.038 319 R CB -0.714 29.546 30.300 -0.067 0.000 0.957 319 R HN 0.482 nan 8.270 nan 0.000 0.484 320 L N -0.386 120.772 121.223 -0.107 0.000 2.269 320 L HA 0.187 4.537 4.340 0.018 0.000 0.200 320 L C 0.828 177.704 176.870 0.011 0.000 1.069 320 L CA 0.314 55.138 54.840 -0.027 0.000 0.804 320 L CB -0.019 42.016 42.059 -0.040 0.000 0.987 320 L HN -0.063 nan 8.230 nan 0.000 0.468 321 L N 1.913 123.077 121.223 -0.098 0.000 2.423 321 L HA 0.185 4.535 4.340 0.018 0.000 0.249 321 L C -0.281 176.705 176.870 0.194 0.000 1.276 321 L CA 0.019 54.763 54.840 -0.160 0.000 1.199 321 L CB -0.292 41.622 42.059 -0.242 0.000 1.407 321 L HN 0.161 nan 8.230 nan 0.000 0.410 322 E N 0.099 120.499 120.200 0.334 0.000 2.195 322 E HA 0.161 4.522 4.350 0.018 0.000 0.271 322 E C 0.086 176.890 176.600 0.340 0.000 0.923 322 E CA -0.641 55.922 56.400 0.272 0.000 0.790 322 E CB 1.855 31.683 29.700 0.213 0.000 1.155 322 E HN 0.253 nan 8.360 nan 0.000 0.402 323 Y N 1.260 121.728 120.300 0.280 0.000 2.070 323 Y HA -0.162 4.398 4.550 0.017 0.000 0.280 323 Y C 1.404 177.372 175.900 0.113 0.000 1.148 323 Y CA 0.925 59.118 58.100 0.156 0.000 1.125 323 Y CB 0.090 38.612 38.460 0.103 0.000 0.975 323 Y HN 0.277 nan 8.280 nan 0.000 0.492 324 T N 3.746 118.475 114.554 0.292 0.000 2.761 324 T HA -0.010 4.351 4.350 0.018 0.000 0.287 324 T C -1.591 173.210 174.700 0.170 0.000 0.931 324 T CA -1.051 61.157 62.100 0.181 0.000 1.164 324 T CB 0.738 69.692 68.868 0.143 0.000 0.876 324 T HN 0.199 nan 8.240 nan 0.000 0.534 325 P HA -0.142 nan 4.420 nan 0.000 0.218 325 P C 1.679 179.056 177.300 0.127 0.000 1.148 325 P CA 1.183 64.370 63.100 0.146 0.000 0.822 325 P CB -0.221 31.552 31.700 0.122 0.000 0.784 326 T N -3.175 111.440 114.554 0.101 0.000 3.035 326 T HA 0.159 4.520 4.350 0.018 0.000 0.268 326 T C 1.896 176.648 174.700 0.086 0.000 1.109 326 T CA 0.839 62.989 62.100 0.083 0.000 1.119 326 T CB -0.760 68.145 68.868 0.062 0.000 0.900 326 T HN 0.023 nan 8.240 nan 0.000 0.503 327 A N 1.378 124.260 122.820 0.104 0.000 2.123 327 A HA 0.256 4.586 4.320 0.018 0.000 0.214 327 A C 1.417 179.063 177.584 0.102 0.000 1.152 327 A CA -0.258 51.839 52.037 0.100 0.000 0.728 327 A CB -0.299 18.769 19.000 0.114 0.000 0.814 327 A HN 0.522 nan 8.150 nan 0.000 0.464 328 R N -0.162 120.412 120.500 0.124 0.000 2.594 328 R HA 0.411 4.761 4.340 0.018 0.000 0.272 328 R C -0.425 175.926 176.300 0.084 0.000 1.074 328 R CA -0.400 55.772 56.100 0.121 0.000 1.105 328 R CB 0.356 30.763 30.300 0.178 0.000 1.008 328 R HN 0.322 nan 8.270 nan 0.000 0.472 329 L N 1.357 122.609 121.223 0.048 0.000 2.482 329 L HA 0.055 4.406 4.340 0.018 0.000 0.273 329 L C 1.129 178.017 176.870 0.031 0.000 1.228 329 L CA 0.020 54.869 54.840 0.015 0.000 0.827 329 L CB 0.156 42.186 42.059 -0.048 0.000 1.099 329 L HN 0.761 nan 8.230 nan 0.000 0.494 330 T N -1.636 112.933 114.554 0.026 0.000 2.874 330 T HA 0.244 4.605 4.350 0.018 0.000 0.281 330 T C -1.937 172.769 174.700 0.010 0.000 0.994 330 T CA -1.763 60.376 62.100 0.065 0.000 1.015 330 T CB 1.374 70.280 68.868 0.063 0.000 1.028 330 T HN 0.330 nan 8.240 nan 0.000 0.523 331 P HA -0.073 nan 4.420 nan 0.000 0.216 331 P C 1.647 178.922 177.300 -0.042 0.000 1.153 331 P CA 0.427 63.568 63.100 0.069 0.000 0.858 331 P CB -0.037 31.758 31.700 0.158 0.000 0.789 332 L N -0.075 121.153 121.223 0.008 0.000 2.046 332 L HA -0.161 4.190 4.340 0.018 0.000 0.208 332 L C 2.078 178.927 176.870 -0.034 0.000 1.077 332 L CA 1.904 56.739 54.840 -0.008 0.000 0.747 332 L CB -1.162 40.897 42.059 -0.001 0.000 0.896 332 L HN -0.044 nan 8.230 nan 0.000 0.432 333 E N -0.940 119.240 120.200 -0.034 0.000 2.153 333 E HA -0.197 4.164 4.350 0.018 0.000 0.194 333 E C 2.179 178.773 176.600 -0.010 0.000 0.988 333 E CA 0.969 57.360 56.400 -0.015 0.000 0.811 333 E CB -0.244 29.452 29.700 -0.006 0.000 0.746 333 E HN 0.620 nan 8.360 nan 0.000 0.466 334 A N 0.747 123.472 122.820 -0.158 0.000 1.877 334 A HA -0.200 4.130 4.320 0.018 0.000 0.216 334 A C 2.404 180.039 177.584 0.085 0.000 1.186 334 A CA 1.175 53.043 52.037 -0.280 0.000 0.620 334 A CB -0.908 17.332 19.000 -1.266 0.000 0.822 334 A HN 0.376 nan 8.150 nan 0.000 0.443 335 C N -0.889 118.398 119.300 -0.021 0.000 2.403 335 C HA -0.010 4.461 4.460 0.018 0.000 0.277 335 C C 3.075 178.286 174.990 0.369 0.000 1.248 335 C CA 0.952 60.005 59.018 0.058 0.000 1.762 335 C CB -1.333 26.350 27.740 -0.095 0.000 2.014 335 C HN 0.678 nan 8.230 nan 0.000 0.486 336 A N -1.349 121.616 122.820 0.241 0.000 2.238 336 A HA 0.015 4.346 4.320 0.018 0.000 0.208 336 A C 0.931 178.657 177.584 0.236 0.000 1.177 336 A CA 0.223 52.386 52.037 0.210 0.000 0.804 336 A CB -0.749 18.296 19.000 0.075 0.000 0.823 336 A HN 0.785 nan 8.150 nan 0.000 0.482 337 H N 1.001 120.222 119.070 0.251 0.000 2.871 337 H HA 0.058 4.625 4.556 0.017 0.000 0.355 337 H C 1.645 177.065 175.328 0.152 0.000 1.092 337 H CA 0.914 57.059 56.048 0.163 0.000 1.420 337 H CB 1.069 30.903 29.762 0.120 0.000 1.400 337 H HN 0.377 nan 8.280 nan 0.000 0.604 338 S N 4.241 119.791 115.700 -0.249 0.000 2.419 338 S HA -0.216 4.265 4.470 0.018 0.000 0.235 338 S C 2.026 176.691 174.600 0.108 0.000 1.019 338 S CA 0.987 59.151 58.200 -0.060 0.000 0.982 338 S CB -0.558 62.547 63.200 -0.160 0.000 0.789 338 S HN 0.651 nan 8.310 nan 0.000 0.490 339 F N 2.209 122.233 119.950 0.124 0.000 2.250 339 F HA 0.045 4.582 4.527 0.017 0.000 0.301 339 F C 1.054 176.689 175.800 -0.274 0.000 1.077 339 F CA 0.527 58.425 58.000 -0.170 0.000 1.348 339 F CB -0.529 38.205 39.000 -0.442 0.000 1.040 339 F HN 0.198 nan 8.300 nan 0.000 0.509 340 F N 0.166 120.123 119.950 0.011 0.000 2.732 340 F HA 0.110 4.648 4.527 0.018 0.000 0.303 340 F C 1.775 177.517 175.800 -0.097 0.000 1.110 340 F CA -0.225 57.698 58.000 -0.127 0.000 1.355 340 F CB -0.863 38.206 39.000 0.115 0.000 1.081 340 F HN -0.118 nan 8.300 nan 0.000 0.565 341 D N 0.655 121.088 120.400 0.055 0.000 2.149 341 D HA -0.237 4.414 4.640 0.018 0.000 0.198 341 D C 2.166 178.463 176.300 -0.006 0.000 0.990 341 D CA 1.216 55.236 54.000 0.032 0.000 0.839 341 D CB -0.202 40.600 40.800 0.004 0.000 0.948 341 D HN 0.434 nan 8.370 nan 0.000 0.460 342 E N 0.413 120.575 120.200 -0.063 0.000 2.160 342 E HA -0.155 4.206 4.350 0.018 0.000 0.195 342 E C 2.071 178.639 176.600 -0.053 0.000 0.991 342 E CA 0.570 56.924 56.400 -0.077 0.000 0.810 342 E CB -0.084 29.536 29.700 -0.134 0.000 0.742 342 E HN 0.273 nan 8.360 nan 0.000 0.466 343 L N -0.072 121.120 121.223 -0.052 0.000 2.275 343 L HA -0.068 4.282 4.340 0.018 0.000 0.215 343 L C 2.399 179.350 176.870 0.135 0.000 1.119 343 L CA 0.780 55.591 54.840 -0.049 0.000 0.790 343 L CB -0.228 41.703 42.059 -0.214 0.000 0.919 343 L HN 0.045 nan 8.230 nan 0.000 0.443 344 R N -0.527 120.056 120.500 0.137 0.000 2.310 344 R HA 0.022 4.373 4.340 0.018 0.000 0.202 344 R C 0.402 176.790 176.300 0.147 0.000 0.933 344 R CA -0.163 56.039 56.100 0.169 0.000 1.054 344 R CB 0.005 30.338 30.300 0.056 0.000 0.985 344 R HN 0.200 nan 8.270 nan 0.000 0.489 345 D N 1.066 121.507 120.400 0.068 0.000 2.390 345 D HA 0.018 4.668 4.640 0.018 0.000 0.249 345 D C -1.722 174.517 176.300 -0.102 0.000 1.144 345 D CA -1.901 52.090 54.000 -0.015 0.000 0.880 345 D CB 1.667 42.442 40.800 -0.042 0.000 1.182 345 D HN -0.119 nan 8.370 nan 0.000 0.451 346 P HA -0.073 nan 4.420 nan 0.000 0.218 346 P C 0.540 177.657 177.300 -0.306 0.000 1.148 346 P CA 0.874 63.562 63.100 -0.687 0.000 0.822 346 P CB 0.305 31.645 31.700 -0.599 0.000 0.784 347 N N -1.119 117.475 118.700 -0.177 0.000 2.336 347 N HA 0.024 4.775 4.740 0.018 0.000 0.189 347 N C 0.303 175.764 175.510 -0.081 0.000 1.113 347 N CA -0.011 52.973 53.050 -0.111 0.000 0.858 347 N CB 0.083 38.517 38.487 -0.089 0.000 0.970 347 N HN 0.054 nan 8.380 nan 0.000 0.471 348 V N 1.780 121.649 119.914 -0.074 0.000 2.788 348 V HA -0.016 4.115 4.120 0.018 0.000 0.307 348 V C -0.045 176.012 176.094 -0.061 0.000 1.069 348 V CA 0.549 62.809 62.300 -0.067 0.000 1.173 348 V CB 0.508 32.297 31.823 -0.057 0.000 0.925 348 V HN 0.059 nan 8.190 nan 0.000 0.492 349 K N 5.169 125.524 120.400 -0.074 0.000 2.512 349 K HA 0.513 4.844 4.320 0.018 0.000 0.263 349 K C -1.080 175.467 176.600 -0.088 0.000 0.966 349 K CA -0.706 55.543 56.287 -0.063 0.000 0.851 349 K CB 2.070 34.541 32.500 -0.049 0.000 1.395 349 K HN 0.584 nan 8.250 nan 0.000 0.440 350 L N 2.216 123.399 121.223 -0.066 0.000 2.436 350 L HA 0.179 4.530 4.340 0.018 0.000 0.265 350 L C -1.276 175.562 176.870 -0.054 0.000 1.168 350 L CA -1.651 53.145 54.840 -0.074 0.000 0.815 350 L CB 0.285 42.347 42.059 0.005 0.000 1.109 350 L HN 0.321 nan 8.230 nan 0.000 0.462 351 P HA -0.165 nan 4.420 nan 0.000 0.217 351 P C 0.738 178.058 177.300 0.034 0.000 1.148 351 P CA 1.123 64.217 63.100 -0.011 0.000 0.828 351 P CB -0.020 31.705 31.700 0.042 0.000 0.783 352 N N -1.217 117.520 118.700 0.062 0.000 2.449 352 N HA 0.021 4.772 4.740 0.018 0.000 0.191 352 N C 1.284 176.810 175.510 0.027 0.000 1.161 352 N CA 0.982 54.063 53.050 0.052 0.000 0.863 352 N CB -0.946 37.582 38.487 0.068 0.000 0.980 352 N HN 0.204 nan 8.380 nan 0.000 0.458 353 G N -0.046 108.761 108.800 0.012 0.000 2.284 353 G HA2 -0.326 3.645 3.960 0.018 0.000 0.247 353 G HA3 -0.326 3.645 3.960 0.018 0.000 0.247 353 G C 0.230 175.131 174.900 0.000 0.000 1.012 353 G CA 0.156 45.257 45.100 0.002 0.000 0.618 353 G HN 0.505 nan 8.290 nan 0.000 0.521 354 R N 1.112 121.617 120.500 0.008 0.000 2.707 354 R HA 0.384 4.735 4.340 0.018 0.000 0.270 354 R C -0.160 176.138 176.300 -0.004 0.000 1.083 354 R CA -0.262 55.841 56.100 0.006 0.000 1.182 354 R CB 0.346 30.655 30.300 0.015 0.000 1.084 354 R HN 0.279 nan 8.270 nan 0.000 0.528 355 D N 1.016 121.414 120.400 -0.005 0.000 2.360 355 D HA 0.027 4.678 4.640 0.018 0.000 0.242 355 D C 0.270 176.560 176.300 -0.017 0.000 1.184 355 D CA 0.208 54.202 54.000 -0.010 0.000 0.930 355 D CB 0.878 41.677 40.800 -0.002 0.000 1.161 355 D HN 0.488 nan 8.370 nan 0.000 0.447 356 T N -1.158 113.378 114.554 -0.031 0.000 2.802 356 T HA 0.340 4.701 4.350 0.018 0.000 0.305 356 T C -2.198 172.464 174.700 -0.063 0.000 1.053 356 T CA -1.198 60.869 62.100 -0.054 0.000 1.058 356 T CB 0.503 69.319 68.868 -0.088 0.000 0.988 356 T HN 0.102 nan 8.240 nan 0.000 0.539 357 P HA 0.434 nan 4.420 nan 0.000 0.289 357 P C -0.660 176.546 177.300 -0.156 0.000 1.299 357 P CA -0.793 62.256 63.100 -0.085 0.000 0.766 357 P CB -0.045 31.618 31.700 -0.061 0.000 1.226 358 A N 0.399 123.123 122.820 -0.159 0.000 2.524 358 A HA 0.217 4.548 4.320 0.018 0.000 0.250 358 A C 0.590 177.972 177.584 -0.337 0.000 1.078 358 A CA 0.348 52.252 52.037 -0.223 0.000 0.761 358 A CB -1.072 17.819 19.000 -0.182 0.000 1.012 358 A HN 0.561 nan 8.150 nan 0.000 0.500 359 L N 1.113 121.981 121.223 -0.591 0.000 3.128 359 L HA 0.240 4.591 4.340 0.018 0.000 0.277 359 L C 0.342 176.836 176.870 -0.626 0.000 1.171 359 L CA 0.332 54.762 54.840 -0.683 0.000 1.008 359 L CB 0.264 41.667 42.059 -1.093 0.000 1.442 359 L HN 0.816 nan 8.230 nan 0.000 0.584 360 F N -0.485 119.453 119.950 -0.020 0.000 2.706 360 F HA 0.171 4.709 4.527 0.017 0.000 0.313 360 F C 1.166 177.003 175.800 0.061 0.000 1.096 360 F CA -0.687 57.382 58.000 0.115 0.000 1.219 360 F CB 0.245 39.312 39.000 0.112 0.000 1.051 360 F HN 0.085 nan 8.300 nan 0.000 0.568 361 N N 1.592 120.272 118.700 -0.033 0.000 3.115 361 N HA -0.053 4.697 4.740 0.018 0.000 0.305 361 N C -0.574 174.897 175.510 -0.065 0.000 1.305 361 N CA 0.006 53.042 53.050 -0.023 0.000 1.154 361 N CB -1.133 37.297 38.487 -0.094 0.000 1.454 361 N HN 0.080 nan 8.380 nan 0.000 0.551 362 F N 0.889 120.891 119.950 0.085 0.000 2.506 362 F HA 0.126 4.662 4.527 0.015 0.000 0.351 362 F C 1.820 177.664 175.800 0.074 0.000 1.136 362 F CA -0.135 57.918 58.000 0.088 0.000 1.298 362 F CB 0.603 39.666 39.000 0.105 0.000 1.145 362 F HN 0.108 nan 8.300 nan 0.000 0.593 363 T N -1.956 112.765 114.554 0.279 0.000 2.948 363 T HA 0.252 4.612 4.350 0.018 0.000 0.285 363 T C 0.943 175.754 174.700 0.185 0.000 1.019 363 T CA -0.662 61.555 62.100 0.194 0.000 1.013 363 T CB 1.412 70.390 68.868 0.183 0.000 1.117 363 T HN 0.533 nan 8.240 nan 0.000 0.533 364 T N 0.499 115.126 114.554 0.122 0.000 2.746 364 T HA -0.140 4.221 4.350 0.018 0.000 0.267 364 T C 1.973 176.709 174.700 0.061 0.000 1.039 364 T CA 1.819 63.966 62.100 0.078 0.000 1.142 364 T CB -0.462 68.437 68.868 0.052 0.000 0.866 364 T HN 0.736 nan 8.240 nan 0.000 0.444 365 Q N 1.462 121.303 119.800 0.067 0.000 2.045 365 Q HA -0.156 4.194 4.340 0.018 0.000 0.206 365 Q C 2.101 178.107 176.000 0.010 0.000 0.991 365 Q CA 1.920 57.713 55.803 -0.016 0.000 0.851 365 Q CB -0.355 28.391 28.738 0.013 0.000 0.911 365 Q HN 0.583 nan 8.270 nan 0.000 0.418 366 E N -0.589 119.719 120.200 0.180 0.000 2.118 366 E HA -0.171 4.190 4.350 0.018 0.000 0.195 366 E C 1.766 178.468 176.600 0.170 0.000 0.992 366 E CA 1.326 57.879 56.400 0.256 0.000 0.804 366 E CB -0.110 29.862 29.700 0.454 0.000 0.741 366 E HN 0.400 nan 8.360 nan 0.000 0.458 367 L N 0.678 121.973 121.223 0.120 0.000 2.558 367 L HA -0.011 4.339 4.340 0.018 0.000 0.225 367 L C 2.396 179.265 176.870 -0.002 0.000 1.128 367 L CA 0.211 55.068 54.840 0.028 0.000 0.868 367 L CB -0.145 41.910 42.059 -0.006 0.000 1.006 367 L HN 0.101 nan 8.230 nan 0.000 0.454 368 S N -0.181 115.514 115.700 -0.008 0.000 2.407 368 S HA -0.279 4.202 4.470 0.018 0.000 0.235 368 S C 2.160 176.744 174.600 -0.026 0.000 1.036 368 S CA 1.635 59.817 58.200 -0.030 0.000 1.013 368 S CB -0.747 62.414 63.200 -0.065 0.000 0.820 368 S HN 0.575 nan 8.310 nan 0.000 0.476 369 S N 1.372 117.061 115.700 -0.018 0.000 2.474 369 S HA -0.010 4.470 4.470 0.018 0.000 0.235 369 S C 0.643 175.238 174.600 -0.008 0.000 0.997 369 S CA 0.733 58.929 58.200 -0.007 0.000 0.949 369 S CB -0.737 62.472 63.200 0.014 0.000 0.766 369 S HN 0.806 nan 8.310 nan 0.000 0.517 370 N N 0.007 118.697 118.700 -0.018 0.000 3.409 370 N HA 0.202 4.953 4.740 0.018 0.000 0.169 370 N C -2.888 172.599 175.510 -0.039 0.000 1.443 370 N CA -0.734 52.302 53.050 -0.024 0.000 0.933 370 N CB 0.659 39.134 38.487 -0.021 0.000 1.669 370 N HN -0.084 nan 8.380 nan 0.000 0.640 371 P HA -0.134 nan 4.420 nan 0.000 0.216 371 P C -1.611 175.659 177.300 -0.050 0.000 1.154 371 P CA 1.371 64.447 63.100 -0.039 0.000 0.865 371 P CB -0.371 31.315 31.700 -0.024 0.000 0.789 372 P HA -0.142 nan 4.420 nan 0.000 0.220 372 P C 1.318 178.583 177.300 -0.058 0.000 1.144 372 P CA 1.094 64.169 63.100 -0.042 0.000 0.800 372 P CB -0.563 31.118 31.700 -0.031 0.000 0.772 373 L N -1.449 119.730 121.223 -0.072 0.000 2.265 373 L HA -0.155 4.196 4.340 0.018 0.000 0.215 373 L C 2.317 179.107 176.870 -0.134 0.000 1.117 373 L CA 1.020 55.804 54.840 -0.093 0.000 0.782 373 L CB -0.953 41.044 42.059 -0.103 0.000 0.914 373 L HN -0.000 nan 8.230 nan 0.000 0.441 374 A N 0.373 123.106 122.820 -0.144 0.000 1.986 374 A HA -0.264 4.067 4.320 0.018 0.000 0.220 374 A C 2.409 179.927 177.584 -0.110 0.000 1.171 374 A CA 2.277 54.219 52.037 -0.160 0.000 0.640 374 A CB -0.900 18.036 19.000 -0.106 0.000 0.811 374 A HN 0.549 nan 8.150 nan 0.000 0.451 375 T N -2.405 112.101 114.554 -0.081 0.000 2.929 375 T HA 0.001 4.361 4.350 0.018 0.000 0.271 375 T C 1.625 176.284 174.700 -0.068 0.000 1.085 375 T CA 1.539 63.599 62.100 -0.066 0.000 1.125 375 T CB -0.392 68.446 68.868 -0.050 0.000 0.874 375 T HN 0.421 nan 8.240 nan 0.000 0.494 376 I N -0.269 120.260 120.570 -0.069 0.000 3.039 376 I HA 0.204 4.385 4.170 0.018 0.000 0.270 376 I C 2.316 178.409 176.117 -0.041 0.000 1.150 376 I CA 0.194 61.465 61.300 -0.047 0.000 1.448 376 I CB -0.046 37.939 38.000 -0.025 0.000 1.197 376 I HN 0.130 nan 8.210 nan 0.000 0.450 377 L N 1.123 122.300 121.223 -0.076 0.000 2.131 377 L HA -0.076 4.275 4.340 0.018 0.000 0.210 377 L C 0.838 177.743 176.870 0.058 0.000 1.092 377 L CA 1.175 55.989 54.840 -0.045 0.000 0.759 377 L CB -0.169 41.620 42.059 -0.450 0.000 0.903 377 L HN 0.162 nan 8.230 nan 0.000 0.435 378 I N 1.807 122.340 120.570 -0.061 0.000 2.337 378 I HA 0.215 4.396 4.170 0.018 0.000 0.285 378 I C -1.984 173.967 176.117 -0.277 0.000 1.041 378 I CA -1.928 59.305 61.300 -0.112 0.000 1.199 378 I CB 0.940 38.929 38.000 -0.017 0.000 1.370 378 I HN -0.115 nan 8.210 nan 0.000 0.470 379 P HA 0.158 nan 4.420 nan 0.000 0.270 379 P C -2.232 174.835 177.300 -0.389 0.000 1.223 379 P CA -1.042 61.791 63.100 -0.444 0.000 0.785 379 P CB 0.363 31.717 31.700 -0.577 0.000 0.923 380 P HA -0.227 nan 4.420 nan 0.000 0.217 380 P C 1.599 178.828 177.300 -0.119 0.000 1.158 380 P CA 1.811 64.843 63.100 -0.115 0.000 0.887 380 P CB -0.621 31.058 31.700 -0.035 0.000 0.792 381 H N -1.102 117.904 119.070 -0.107 0.000 2.545 381 H HA 0.186 4.753 4.556 0.018 0.000 0.282 381 H C 0.430 175.718 175.328 -0.066 0.000 1.020 381 H CA 0.539 56.542 56.048 -0.075 0.000 1.243 381 H CB -0.710 29.014 29.762 -0.063 0.000 1.377 381 H HN -0.036 nan 8.280 nan 0.000 0.581 382 A N 3.087 125.530 122.820 -0.628 0.000 2.444 382 A HA 0.209 4.540 4.320 0.018 0.000 0.287 382 A C 0.464 177.988 177.584 -0.101 0.000 1.195 382 A CA -0.441 51.374 52.037 -0.370 0.000 0.858 382 A CB 0.209 18.894 19.000 -0.525 0.000 1.117 382 A HN 0.217 nan 8.150 nan 0.000 0.521 383 R N 0.000 120.498 120.500 -0.003 0.000 2.786 383 R HA 0.000 4.351 4.340 0.018 0.000 0.208 383 R CA 0.000 56.115 56.100 0.024 0.000 0.921 383 R CB 0.000 30.323 30.300 0.038 0.000 0.687 383 R HN 0.000 nan 8.270 nan 0.000 0.535