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 3g2g_1_B DATA FIRST_RESID 14 DATA SEQUENCE QTQQLHAAMA DTFLEHMCRL DIDSPPITAR NTGIICTIGP ASRSVETLKE DATA SEQUENCE MIKSGMNVAR LNFSHGTHEY HAETIKNVRT ATESFASDPI LYRPVAVALD DATA SEQUENCE TKGPEIRTGL IXXXXXAEVE LKKGATLKIT LDNAYMEKCD ENILWLDYKN DATA SEQUENCE ICKVVEVGSK IYVDDGLISL QVKQKGADFL VTEVENGGSL GSKKGVNLPG DATA SEQUENCE AAVDLPAVSE KDIQDLKFGV EQDVDMVFAS FIRKASDVHE VRKVLGEKGK DATA SEQUENCE NIKIISKIEN HEGVRRFDEI LEASDGIMVA RGDLGIEIPA EKVFLAQKMM DATA SEQUENCE IGRCNRAGKP VICATQMLES MIKKPRPTRA EGSDVANAVL DGADCIMLSG DATA SEQUENCE ETAKGDYPLE AVRMQHLIAR EAEAAIYHLQ LFEELRRLAP ITSDPTEATA DATA SEQUENCE VGAVEASFKC CSGAIIVLTK SGRYAHQVAR YRPRAPIIAV TRNPQTARQA DATA SEQUENCE HLYRGIFPVL CKDPVQEAWA EDVDLRVNFA MNVGKARGFF KKGDVVIVLT DATA SEQUENCE XXXXXXXXXN TMRVVPVP 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 14 Q HA 0.000 nan 4.340 nan 0.000 0.214 14 Q C 0.000 176.012 176.000 0.020 0.000 1.003 14 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 14 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 15 T N -4.262 110.308 114.554 0.026 0.000 2.950 15 T HA 0.594 4.938 4.350 -0.010 0.000 0.288 15 T C 0.985 175.708 174.700 0.038 0.000 1.035 15 T CA 1.659 63.775 62.100 0.026 0.000 1.028 15 T CB 1.281 70.162 68.868 0.021 0.000 1.109 15 T HN 2.093 nan 8.240 nan 0.000 0.514 16 Q N 0.407 120.228 119.800 0.035 0.000 2.480 16 Q HA -0.221 4.113 4.340 -0.010 0.000 0.265 16 Q C 0.756 176.800 176.000 0.074 0.000 1.072 16 Q CA 1.888 57.720 55.803 0.048 0.000 1.018 16 Q CB -2.913 25.850 28.738 0.041 0.000 1.433 16 Q HN 1.177 nan 8.270 nan 0.000 0.513 17 Q N -2.653 117.184 119.800 0.061 0.000 2.434 17 Q HA -0.245 4.088 4.340 -0.010 0.000 0.299 17 Q C 1.007 177.068 176.000 0.102 0.000 1.286 17 Q CA 1.318 57.160 55.803 0.064 0.000 0.872 17 Q CB -2.390 26.381 28.738 0.054 0.000 1.193 17 Q HN 0.891 nan 8.270 nan 0.000 0.466 18 L N -1.204 120.082 121.223 0.105 0.000 2.217 18 L HA -0.149 4.185 4.340 -0.010 0.000 0.211 18 L C 2.263 179.225 176.870 0.154 0.000 1.107 18 L CA 1.272 56.184 54.840 0.121 0.000 0.783 18 L CB -0.313 41.801 42.059 0.093 0.000 0.919 18 L HN 0.363 nan 8.230 nan 0.000 0.442 19 H N 0.406 119.496 119.070 0.033 0.000 2.326 19 H HA -0.103 4.447 4.556 -0.010 0.000 0.301 19 H C 2.128 177.471 175.328 0.026 0.000 1.081 19 H CA 1.506 57.567 56.048 0.021 0.000 1.334 19 H CB 0.086 29.845 29.762 -0.006 0.000 1.385 19 H HN 0.238 nan 8.280 nan 0.000 0.504 20 A N 0.699 123.465 122.820 -0.090 0.000 1.972 20 A HA -0.015 4.299 4.320 -0.010 0.000 0.219 20 A C 2.583 180.256 177.584 0.149 0.000 1.169 20 A CA 1.540 53.465 52.037 -0.186 0.000 0.635 20 A CB -1.185 17.574 19.000 -0.402 0.000 0.810 20 A HN 0.585 nan 8.150 nan 0.000 0.446 21 A N -1.215 121.743 122.820 0.230 0.000 2.019 21 A HA 0.114 4.428 4.320 -0.010 0.000 0.219 21 A C 2.320 180.065 177.584 0.268 0.000 1.164 21 A CA 2.509 54.752 52.037 0.343 0.000 0.644 21 A CB -0.679 18.471 19.000 0.251 0.000 0.805 21 A HN 1.135 nan 8.150 nan 0.000 0.449 22 M N -1.218 118.477 119.600 0.160 0.000 2.561 22 M HA 0.676 5.149 4.480 -0.010 0.000 0.238 22 M C 1.192 177.557 176.300 0.109 0.000 1.131 22 M CA 0.799 56.170 55.300 0.118 0.000 1.046 22 M CB -1.994 30.664 32.600 0.097 0.000 1.532 22 M HN 0.799 nan 8.290 nan 0.000 0.497 23 A N 0.889 123.780 122.820 0.119 0.000 2.445 23 A HA 0.383 4.697 4.320 -0.010 0.000 0.242 23 A C 0.511 178.207 177.584 0.187 0.000 1.075 23 A CA 0.074 52.150 52.037 0.065 0.000 0.777 23 A CB 0.013 18.985 19.000 -0.047 0.000 1.013 23 A HN 0.580 nan 8.150 nan 0.000 0.493 24 D N -0.053 120.418 120.400 0.118 0.000 2.348 24 D HA 0.058 4.692 4.640 -0.010 0.000 0.211 24 D C 0.714 177.123 176.300 0.182 0.000 0.998 24 D CA 1.529 55.615 54.000 0.143 0.000 0.873 24 D CB 0.199 41.045 40.800 0.078 0.000 0.925 24 D HN 0.731 nan 8.370 nan 0.000 0.524 25 T N -3.606 111.032 114.554 0.139 0.000 2.906 25 T HA 0.295 4.638 4.350 -0.010 0.000 0.295 25 T C 0.652 175.353 174.700 0.002 0.000 1.075 25 T CA -0.882 61.298 62.100 0.134 0.000 1.005 25 T CB 1.450 70.358 68.868 0.067 0.000 1.136 25 T HN -0.129 nan 8.240 nan 0.000 0.498 26 F N 1.103 120.999 119.950 -0.091 0.000 2.134 26 F HA -0.003 4.518 4.527 -0.011 0.000 0.299 26 F C 1.899 177.588 175.800 -0.186 0.000 1.097 26 F CA 1.173 58.993 58.000 -0.299 0.000 1.264 26 F CB -0.097 38.855 39.000 -0.080 0.000 1.001 26 F HN 0.532 nan 8.300 nan 0.000 0.479 27 L N 1.654 122.816 121.223 -0.103 0.000 2.012 27 L HA -0.134 4.199 4.340 -0.010 0.000 0.210 27 L C 2.505 179.234 176.870 -0.235 0.000 1.073 27 L CA 2.719 57.458 54.840 -0.169 0.000 0.748 27 L CB -1.675 40.361 42.059 -0.039 0.000 0.891 27 L HN 0.321 nan 8.230 nan 0.000 0.431 28 E N -1.427 118.666 120.200 -0.178 0.000 2.150 28 E HA -0.309 4.034 4.350 -0.010 0.000 0.193 28 E C 2.103 178.542 176.600 -0.268 0.000 0.985 28 E CA 1.340 57.633 56.400 -0.178 0.000 0.814 28 E CB -1.347 28.287 29.700 -0.109 0.000 0.752 28 E HN 0.844 nan 8.360 nan 0.000 0.466 29 H N -0.106 118.675 119.070 -0.482 0.000 2.319 29 H HA -0.049 4.500 4.556 -0.012 0.000 0.299 29 H C 2.222 177.242 175.328 -0.513 0.000 1.092 29 H CA 2.432 58.130 56.048 -0.584 0.000 1.302 29 H CB -0.194 28.942 29.762 -1.043 0.000 1.373 29 H HN 0.386 nan 8.280 nan 0.000 0.497 30 M N -0.795 118.427 119.600 -0.630 0.000 2.080 30 M HA -0.211 4.263 4.480 -0.010 0.000 0.260 30 M C 2.539 178.620 176.300 -0.364 0.000 1.068 30 M CA 1.525 56.507 55.300 -0.531 0.000 1.109 30 M CB -0.385 31.922 32.600 -0.489 0.000 1.342 30 M HN 0.410 nan 8.290 nan 0.000 0.405 31 C N 0.060 119.182 119.300 -0.296 0.000 2.410 31 C HA -0.110 4.344 4.460 -0.010 0.000 0.281 31 C C 2.543 177.419 174.990 -0.190 0.000 1.318 31 C CA 0.877 59.775 59.018 -0.199 0.000 1.776 31 C CB -1.270 26.379 27.740 -0.152 0.000 1.942 31 C HN 0.459 nan 8.230 nan 0.000 0.508 32 R N -0.176 120.165 120.500 -0.265 0.000 2.300 32 R HA 0.221 4.555 4.340 -0.010 0.000 0.199 32 R C 0.233 176.413 176.300 -0.200 0.000 0.920 32 R CA -0.119 55.848 56.100 -0.221 0.000 1.046 32 R CB -0.055 30.037 30.300 -0.348 0.000 0.984 32 R HN 0.472 nan 8.270 nan 0.000 0.493 33 L N 2.231 123.289 121.223 -0.275 0.000 2.578 33 L HA -0.057 4.277 4.340 -0.010 0.000 0.279 33 L C -0.089 176.714 176.870 -0.111 0.000 1.227 33 L CA 0.507 55.220 54.840 -0.213 0.000 0.900 33 L CB 0.063 41.986 42.059 -0.226 0.000 1.144 33 L HN -0.018 nan 8.230 nan 0.000 0.496 34 D N 2.695 123.054 120.400 -0.069 0.000 2.542 34 D HA 0.287 4.921 4.640 -0.010 0.000 0.252 34 D C 0.614 176.899 176.300 -0.026 0.000 1.222 34 D CA -0.418 53.561 54.000 -0.035 0.000 0.895 34 D CB 1.737 42.532 40.800 -0.007 0.000 1.207 34 D HN 0.320 nan 8.370 nan 0.000 0.558 35 I N 1.985 122.539 120.570 -0.027 0.000 2.850 35 I HA -0.086 4.078 4.170 -0.010 0.000 0.266 35 I C 1.319 177.428 176.117 -0.013 0.000 1.257 35 I CA 1.352 62.640 61.300 -0.020 0.000 1.465 35 I CB -0.383 37.604 38.000 -0.021 0.000 1.091 35 I HN 0.337 nan 8.210 nan 0.000 0.467 36 D N -0.351 120.042 120.400 -0.012 0.000 2.349 36 D HA 0.164 4.798 4.640 -0.010 0.000 0.214 36 D C 0.967 177.265 176.300 -0.004 0.000 1.063 36 D CA 0.925 54.920 54.000 -0.008 0.000 0.847 36 D CB 0.428 41.222 40.800 -0.010 0.000 0.933 36 D HN 0.529 nan 8.370 nan 0.000 0.513 37 S N 1.735 117.434 115.700 -0.001 0.000 2.404 37 S HA 0.395 4.859 4.470 -0.010 0.000 0.309 37 S C -2.694 171.910 174.600 0.008 0.000 1.076 37 S CA -1.510 56.694 58.200 0.007 0.000 1.095 37 S CB 0.895 64.104 63.200 0.015 0.000 0.972 37 S HN -0.233 nan 8.310 nan 0.000 0.484 38 P HA 0.321 nan 4.420 nan 0.000 0.275 38 P C -2.571 174.736 177.300 0.012 0.000 1.227 38 P CA -1.264 61.841 63.100 0.008 0.000 0.781 38 P CB 0.059 31.765 31.700 0.009 0.000 0.906 39 P HA 0.157 nan 4.420 nan 0.000 0.274 39 P C 0.124 177.428 177.300 0.008 0.000 1.246 39 P CA -0.376 62.728 63.100 0.007 0.000 0.795 39 P CB 0.244 31.938 31.700 -0.009 0.000 1.006 40 I N -2.185 118.387 120.570 0.003 0.000 3.194 40 I HA 0.057 4.221 4.170 -0.010 0.000 0.283 40 I C 0.797 176.920 176.117 0.009 0.000 1.199 40 I CA -0.079 61.223 61.300 0.004 0.000 1.328 40 I CB -0.253 37.735 38.000 -0.021 0.000 1.404 40 I HN 0.187 nan 8.210 nan 0.000 0.618 41 T N 2.701 117.281 114.554 0.044 0.000 2.777 41 T HA 0.018 4.362 4.350 -0.010 0.000 0.266 41 T C 1.077 175.833 174.700 0.094 0.000 1.040 41 T CA 1.208 63.366 62.100 0.097 0.000 1.141 41 T CB -0.322 68.642 68.868 0.161 0.000 0.868 41 T HN 0.769 nan 8.240 nan 0.000 0.444 42 A N 2.042 124.830 122.820 -0.054 0.000 2.462 42 A HA 0.429 4.743 4.320 -0.010 0.000 0.243 42 A C 0.554 178.075 177.584 -0.105 0.000 1.076 42 A CA -0.200 51.675 52.037 -0.272 0.000 0.773 42 A CB 0.175 18.634 19.000 -0.903 0.000 1.010 42 A HN 0.264 nan 8.150 nan 0.000 0.493 43 R N 2.328 122.835 120.500 0.012 0.000 2.393 43 R HA 0.234 4.568 4.340 -0.010 0.000 0.315 43 R C -0.734 175.614 176.300 0.080 0.000 0.952 43 R CA -0.607 55.512 56.100 0.031 0.000 0.842 43 R CB 0.811 31.152 30.300 0.068 0.000 1.163 43 R HN 0.855 nan 8.270 nan 0.000 0.450 44 N N 1.187 119.916 118.700 0.048 0.000 2.405 44 N HA 0.001 4.734 4.740 -0.010 0.000 0.175 44 N C -0.339 175.234 175.510 0.106 0.000 1.051 44 N CA 0.620 53.717 53.050 0.078 0.000 0.899 44 N CB 0.484 39.004 38.487 0.055 0.000 1.000 44 N HN 0.444 nan 8.380 nan 0.000 0.451 45 T N 0.999 115.604 114.554 0.084 0.000 2.737 45 T HA 0.358 4.702 4.350 -0.010 0.000 0.296 45 T C 0.780 175.532 174.700 0.085 0.000 0.922 45 T CA -0.573 61.572 62.100 0.075 0.000 1.079 45 T CB 0.979 69.875 68.868 0.047 0.000 0.892 45 T HN 0.112 nan 8.240 nan 0.000 0.514 46 G N 3.054 111.907 108.800 0.088 0.000 2.432 46 G HA2 0.415 4.369 3.960 -0.010 0.000 0.239 46 G HA3 0.415 4.369 3.960 -0.010 0.000 0.239 46 G C -0.311 174.611 174.900 0.036 0.000 1.291 46 G CA -0.437 44.707 45.100 0.073 0.000 0.863 46 G HN 0.764 nan 8.290 nan 0.000 0.560 47 I N 1.903 122.476 120.570 0.006 0.000 2.362 47 I HA 0.312 4.476 4.170 -0.010 0.000 0.289 47 I C -0.180 175.939 176.117 0.003 0.000 0.994 47 I CA -0.471 60.837 61.300 0.012 0.000 1.158 47 I CB 1.730 39.743 38.000 0.022 0.000 1.315 47 I HN 0.226 nan 8.210 nan 0.000 0.451 48 I N 5.830 126.421 120.570 0.034 0.000 2.354 48 I HA 0.356 4.520 4.170 -0.010 0.000 0.292 48 I C -0.728 175.430 176.117 0.070 0.000 0.989 48 I CA -0.392 60.950 61.300 0.070 0.000 1.188 48 I CB 1.454 39.532 38.000 0.129 0.000 1.342 48 I HN 0.508 nan 8.210 nan 0.000 0.457 49 C N 3.948 123.287 119.300 0.066 0.000 2.319 49 C HA 0.394 4.848 4.460 -0.010 0.000 0.323 49 C C 0.588 175.628 174.990 0.082 0.000 1.277 49 C CA -0.659 58.398 59.018 0.064 0.000 1.517 49 C CB 0.993 28.758 27.740 0.043 0.000 2.206 49 C HN 0.677 nan 8.230 nan 0.000 0.486 50 T N 5.269 119.879 114.554 0.093 0.000 2.834 50 T HA 0.278 4.622 4.350 -0.010 0.000 0.298 50 T C 0.312 175.071 174.700 0.099 0.000 0.966 50 T CA 0.092 62.256 62.100 0.107 0.000 1.141 50 T CB -0.021 68.915 68.868 0.114 0.000 0.905 50 T HN 0.368 nan 8.240 nan 0.000 0.535 51 I N 3.040 123.675 120.570 0.109 0.000 2.385 51 I HA 0.701 4.865 4.170 -0.010 0.000 0.294 51 I C 0.912 177.114 176.117 0.142 0.000 0.988 51 I CA -0.241 61.123 61.300 0.105 0.000 1.265 51 I CB 0.875 38.930 38.000 0.092 0.000 1.388 51 I HN 0.819 nan 8.210 nan 0.000 0.480 52 G N 5.744 114.619 108.800 0.125 0.000 2.570 52 G HA2 0.409 4.363 3.960 -0.010 0.000 0.310 52 G HA3 0.409 4.363 3.960 -0.010 0.000 0.310 52 G C -2.649 172.322 174.900 0.118 0.000 1.266 52 G CA -0.340 44.855 45.100 0.158 0.000 0.825 52 G HN 0.257 nan 8.290 nan 0.000 0.483 53 P HA -0.139 nan 4.420 nan 0.000 0.217 53 P C 1.909 179.234 177.300 0.042 0.000 1.158 53 P CA 2.853 65.999 63.100 0.076 0.000 0.887 53 P CB 0.109 31.838 31.700 0.048 0.000 0.792 54 A N -1.259 121.582 122.820 0.034 0.000 2.206 54 A HA 0.034 4.347 4.320 -0.010 0.000 0.211 54 A C 1.578 179.174 177.584 0.020 0.000 1.158 54 A CA 1.474 53.521 52.037 0.016 0.000 0.761 54 A CB -0.671 18.334 19.000 0.008 0.000 0.801 54 A HN 0.325 nan 8.150 nan 0.000 0.473 55 S N -2.446 113.273 115.700 0.032 0.000 3.053 55 S HA 0.257 4.721 4.470 -0.010 0.000 0.255 55 S C 0.905 175.521 174.600 0.027 0.000 0.976 55 S CA -0.053 58.165 58.200 0.031 0.000 1.159 55 S CB -0.195 63.029 63.200 0.040 0.000 1.110 55 S HN 0.477 nan 8.310 nan 0.000 0.633 56 R N 2.327 122.838 120.500 0.018 0.000 2.223 56 R HA 0.199 4.533 4.340 -0.010 0.000 0.198 56 R C 0.747 177.036 176.300 -0.019 0.000 0.984 56 R CA 0.824 56.920 56.100 -0.007 0.000 1.018 56 R CB 0.131 30.413 30.300 -0.029 0.000 0.945 56 R HN 0.523 nan 8.270 nan 0.000 0.479 57 S N -0.670 115.025 115.700 -0.008 0.000 2.576 57 S HA 0.035 4.498 4.470 -0.010 0.000 0.276 57 S C 1.484 176.084 174.600 0.000 0.000 1.339 57 S CA -0.710 57.484 58.200 -0.009 0.000 1.039 57 S CB 1.754 64.951 63.200 -0.005 0.000 0.902 57 S HN -0.034 nan 8.310 nan 0.000 0.516 58 V N 2.298 122.210 119.914 -0.003 0.000 2.282 58 V HA -0.160 3.953 4.120 -0.010 0.000 0.249 58 V C 2.754 178.855 176.094 0.012 0.000 1.057 58 V CA 2.216 64.518 62.300 0.004 0.000 1.032 58 V CB -0.976 30.844 31.823 -0.006 0.000 0.645 58 V HN 0.858 nan 8.190 nan 0.000 0.447 59 E N 0.039 120.243 120.200 0.005 0.000 2.077 59 E HA -0.159 4.185 4.350 -0.010 0.000 0.193 59 E C 2.356 178.971 176.600 0.026 0.000 0.989 59 E CA 1.859 58.265 56.400 0.010 0.000 0.800 59 E CB -0.721 28.981 29.700 0.003 0.000 0.746 59 E HN 0.620 nan 8.360 nan 0.000 0.452 60 T N 1.928 116.495 114.554 0.022 0.000 2.788 60 T HA -0.069 4.274 4.350 -0.010 0.000 0.268 60 T C 2.154 176.878 174.700 0.039 0.000 1.044 60 T CA 0.686 62.802 62.100 0.027 0.000 1.139 60 T CB -0.217 68.662 68.868 0.019 0.000 0.867 60 T HN 0.063 nan 8.240 nan 0.000 0.454 61 L N 0.464 121.712 121.223 0.041 0.000 2.046 61 L HA -0.129 4.205 4.340 -0.010 0.000 0.208 61 L C 2.650 179.574 176.870 0.090 0.000 1.077 61 L CA 1.434 56.306 54.840 0.053 0.000 0.747 61 L CB -0.426 41.662 42.059 0.048 0.000 0.896 61 L HN 0.214 nan 8.230 nan 0.000 0.432 62 K N -0.441 120.029 120.400 0.116 0.000 2.063 62 K HA -0.186 4.127 4.320 -0.010 0.000 0.208 62 K C 2.066 178.787 176.600 0.202 0.000 1.048 62 K CA 1.233 57.656 56.287 0.227 0.000 0.928 62 K CB -0.067 32.522 32.500 0.148 0.000 0.713 62 K HN 0.233 nan 8.250 nan 0.000 0.442 63 E N 0.459 120.726 120.200 0.111 0.000 2.106 63 E HA -0.116 4.228 4.350 -0.010 0.000 0.192 63 E C 1.949 178.570 176.600 0.036 0.000 0.984 63 E CA 1.090 57.534 56.400 0.073 0.000 0.806 63 E CB -0.069 29.663 29.700 0.053 0.000 0.750 63 E HN 0.377 nan 8.360 nan 0.000 0.458 64 M N 0.084 119.704 119.600 0.032 0.000 2.175 64 M HA -0.075 4.399 4.480 -0.010 0.000 0.264 64 M C 2.264 178.545 176.300 -0.032 0.000 1.063 64 M CA 1.002 56.306 55.300 0.007 0.000 1.119 64 M CB -0.168 32.442 32.600 0.017 0.000 1.377 64 M HN 0.047 nan 8.290 nan 0.000 0.415 65 I N 0.053 120.602 120.570 -0.034 0.000 2.226 65 I HA -0.324 3.840 4.170 -0.010 0.000 0.245 65 I C 2.140 178.142 176.117 -0.192 0.000 1.100 65 I CA 1.481 62.704 61.300 -0.130 0.000 1.374 65 I CB -0.439 37.473 38.000 -0.147 0.000 1.057 65 I HN 0.275 nan 8.210 nan 0.000 0.413 66 K N 0.382 120.703 120.400 -0.132 0.000 2.097 66 K HA -0.056 4.258 4.320 -0.010 0.000 0.205 66 K C 2.169 178.695 176.600 -0.123 0.000 1.050 66 K CA 1.295 57.502 56.287 -0.133 0.000 0.938 66 K CB -0.094 32.388 32.500 -0.029 0.000 0.718 66 K HN 0.132 nan 8.250 nan 0.000 0.442 67 S N -0.643 115.004 115.700 -0.088 0.000 2.481 67 S HA 0.000 4.464 4.470 -0.010 0.000 0.231 67 S C 1.278 175.787 174.600 -0.151 0.000 0.996 67 S CA 1.041 59.185 58.200 -0.093 0.000 0.942 67 S CB 0.392 63.574 63.200 -0.031 0.000 0.768 67 S HN 0.631 nan 8.310 nan 0.000 0.520 68 G N 0.694 109.407 108.800 -0.145 0.000 2.370 68 G HA2 -0.161 3.793 3.960 -0.010 0.000 0.174 68 G HA3 -0.161 3.793 3.960 -0.010 0.000 0.174 68 G C 0.069 174.911 174.900 -0.097 0.000 1.002 68 G CA -0.231 44.786 45.100 -0.139 0.000 0.730 68 G HN 0.385 nan 8.290 nan 0.000 0.497 69 M N 1.265 120.809 119.600 -0.093 0.000 2.269 69 M HA 0.296 4.770 4.480 -0.010 0.000 0.350 69 M C 0.957 177.150 176.300 -0.179 0.000 1.429 69 M CA 1.044 56.289 55.300 -0.092 0.000 1.063 69 M CB 0.118 32.685 32.600 -0.055 0.000 1.841 69 M HN 0.249 nan 8.290 nan 0.000 0.455 70 N N 2.624 121.186 118.700 -0.230 0.000 2.460 70 N HA 0.185 4.919 4.740 -0.010 0.000 0.193 70 N C -1.035 174.289 175.510 -0.309 0.000 1.080 70 N CA -0.181 52.569 53.050 -0.500 0.000 0.869 70 N CB 0.965 39.019 38.487 -0.721 0.000 1.201 70 N HN 0.403 nan 8.380 nan 0.000 0.457 71 V N 0.784 120.628 119.914 -0.118 0.000 2.638 71 V HA 0.712 4.825 4.120 -0.010 0.000 0.306 71 V C -0.941 175.160 176.094 0.010 0.000 1.052 71 V CA -1.222 61.070 62.300 -0.013 0.000 0.885 71 V CB 1.658 33.524 31.823 0.071 0.000 0.999 71 V HN 0.098 nan 8.190 nan 0.000 0.424 72 A N 4.531 127.357 122.820 0.010 0.000 2.260 72 A HA 0.765 5.079 4.320 -0.010 0.000 0.314 72 A C -0.079 177.513 177.584 0.014 0.000 1.257 72 A CA -0.543 51.508 52.037 0.023 0.000 0.871 72 A CB 0.512 19.527 19.000 0.025 0.000 1.166 72 A HN 0.860 nan 8.150 nan 0.000 0.522 73 R N 3.199 123.727 120.500 0.048 0.000 2.294 73 R HA 0.616 4.950 4.340 -0.010 0.000 0.319 73 R C -1.584 174.760 176.300 0.073 0.000 0.984 73 R CA -0.474 55.648 56.100 0.037 0.000 0.861 73 R CB 0.572 30.964 30.300 0.153 0.000 1.104 73 R HN 0.698 nan 8.270 nan 0.000 0.451 74 L N 4.018 125.276 121.223 0.059 0.000 2.305 74 L HA 0.336 4.670 4.340 -0.010 0.000 0.284 74 L C -0.226 176.724 176.870 0.133 0.000 1.013 74 L CA -0.982 53.924 54.840 0.111 0.000 0.819 74 L CB 1.520 43.658 42.059 0.132 0.000 1.227 74 L HN 0.578 nan 8.230 nan 0.000 0.417 75 N N 2.591 121.373 118.700 0.138 0.000 2.439 75 N HA 0.148 4.881 4.740 -0.010 0.000 0.243 75 N C 0.168 175.747 175.510 0.114 0.000 1.088 75 N CA -0.166 52.978 53.050 0.156 0.000 0.940 75 N CB 0.371 38.959 38.487 0.169 0.000 1.180 75 N HN 0.352 nan 8.380 nan 0.000 0.505 76 F N 1.276 121.181 119.950 -0.075 0.000 2.816 76 F HA 0.079 4.600 4.527 -0.011 0.000 0.302 76 F C 2.064 177.866 175.800 0.003 0.000 1.178 76 F CA 0.170 58.148 58.000 -0.037 0.000 1.421 76 F CB -0.065 38.890 39.000 -0.075 0.000 1.114 76 F HN 0.452 nan 8.300 nan 0.000 0.573 77 S N -1.473 114.242 115.700 0.024 0.000 2.474 77 S HA -0.066 4.398 4.470 -0.010 0.000 0.235 77 S C 0.354 174.664 174.600 -0.482 0.000 0.997 77 S CA 0.790 58.852 58.200 -0.229 0.000 0.949 77 S CB -0.316 62.664 63.200 -0.367 0.000 0.766 77 S HN 0.292 nan 8.310 nan 0.000 0.517 78 H N -0.945 118.175 119.070 0.083 0.000 2.980 78 H HA 0.548 5.098 4.556 -0.011 0.000 0.367 78 H C 0.378 175.675 175.328 -0.051 0.000 1.206 78 H CA -0.134 55.912 56.048 -0.004 0.000 1.126 78 H CB 1.232 30.967 29.762 -0.046 0.000 1.838 78 H HN 0.268 nan 8.280 nan 0.000 0.552 79 G N 0.923 109.668 108.800 -0.092 0.000 2.692 79 G HA2 -0.105 3.849 3.960 -0.010 0.000 0.686 79 G HA3 -0.105 3.849 3.960 -0.010 0.000 0.686 79 G C -0.050 174.709 174.900 -0.234 0.000 1.243 79 G CA -0.394 44.462 45.100 -0.406 0.000 0.782 79 G HN 0.847 nan 8.290 nan 0.000 0.625 80 T N -1.591 112.824 114.554 -0.232 0.000 2.874 80 T HA 0.549 4.893 4.350 -0.010 0.000 0.281 80 T C 1.361 176.042 174.700 -0.031 0.000 0.994 80 T CA 0.455 62.503 62.100 -0.087 0.000 1.015 80 T CB 1.294 70.126 68.868 -0.060 0.000 1.028 80 T HN 0.681 nan 8.240 nan 0.000 0.523 81 H N 0.438 119.389 119.070 -0.198 0.000 2.390 81 H HA -0.103 4.446 4.556 -0.010 0.000 0.298 81 H C 2.696 177.904 175.328 -0.200 0.000 1.106 81 H CA 1.576 57.352 56.048 -0.454 0.000 1.297 81 H CB -0.048 29.337 29.762 -0.629 0.000 1.375 81 H HN 0.920 nan 8.280 nan 0.000 0.509 82 E N 1.251 121.486 120.200 0.058 0.000 2.072 82 E HA -0.213 4.130 4.350 -0.010 0.000 0.191 82 E C 1.776 178.415 176.600 0.066 0.000 0.985 82 E CA 1.207 57.660 56.400 0.087 0.000 0.801 82 E CB -1.097 28.642 29.700 0.064 0.000 0.750 82 E HN 0.659 nan 8.360 nan 0.000 0.452 83 Y N 0.746 120.967 120.300 -0.133 0.000 2.181 83 Y HA -0.251 4.293 4.550 -0.011 0.000 0.288 83 Y C 2.571 178.351 175.900 -0.199 0.000 1.146 83 Y CA 2.389 60.363 58.100 -0.210 0.000 1.164 83 Y CB -0.000 38.251 38.460 -0.349 0.000 0.982 83 Y HN 0.394 nan 8.280 nan 0.000 0.515 84 H N -0.574 118.547 119.070 0.086 0.000 2.395 84 H HA 0.001 4.551 4.556 -0.010 0.000 0.299 84 H C 2.371 177.798 175.328 0.165 0.000 1.070 84 H CA 1.065 57.147 56.048 0.057 0.000 1.356 84 H CB -0.737 28.997 29.762 -0.047 0.000 1.401 84 H HN 0.517 nan 8.280 nan 0.000 0.524 85 A N 1.092 124.143 122.820 0.384 0.000 1.940 85 A HA -0.221 4.092 4.320 -0.010 0.000 0.219 85 A C 2.386 180.050 177.584 0.133 0.000 1.176 85 A CA 1.895 54.141 52.037 0.348 0.000 0.631 85 A CB -0.415 18.825 19.000 0.400 0.000 0.814 85 A HN 0.525 nan 8.150 nan 0.000 0.446 86 E N -0.843 119.378 120.200 0.035 0.000 2.072 86 E HA -0.137 4.207 4.350 -0.010 0.000 0.191 86 E C 1.959 178.510 176.600 -0.081 0.000 0.985 86 E CA 1.552 57.922 56.400 -0.049 0.000 0.801 86 E CB -0.185 29.441 29.700 -0.124 0.000 0.750 86 E HN 0.528 nan 8.360 nan 0.000 0.452 87 T N 1.289 115.765 114.554 -0.130 0.000 2.652 87 T HA -0.167 4.176 4.350 -0.010 0.000 0.267 87 T C 1.875 176.579 174.700 0.008 0.000 1.039 87 T CA 1.542 63.591 62.100 -0.086 0.000 1.153 87 T CB -0.257 68.584 68.868 -0.046 0.000 0.863 87 T HN 0.192 nan 8.240 nan 0.000 0.428 88 I N 0.975 121.583 120.570 0.063 0.000 2.208 88 I HA -0.231 3.933 4.170 -0.010 0.000 0.245 88 I C 2.607 178.746 176.117 0.036 0.000 1.097 88 I CA 1.435 62.773 61.300 0.063 0.000 1.363 88 I CB -0.330 37.719 38.000 0.083 0.000 1.051 88 I HN 0.248 nan 8.210 nan 0.000 0.413 89 K N 1.053 121.471 120.400 0.029 0.000 2.057 89 K HA -0.208 4.106 4.320 -0.010 0.000 0.207 89 K C 1.858 178.466 176.600 0.013 0.000 1.049 89 K CA 1.791 58.090 56.287 0.019 0.000 0.931 89 K CB -0.038 32.471 32.500 0.015 0.000 0.714 89 K HN 0.232 nan 8.250 nan 0.000 0.440 90 N N 0.497 119.198 118.700 0.002 0.000 2.244 90 N HA -0.114 4.620 4.740 -0.010 0.000 0.183 90 N C 1.763 177.286 175.510 0.021 0.000 1.016 90 N CA 1.067 54.118 53.050 0.002 0.000 0.866 90 N CB -0.271 38.206 38.487 -0.017 0.000 0.980 90 N HN 0.016 nan 8.380 nan 0.000 0.430 91 V N 1.311 121.242 119.914 0.027 0.000 2.295 91 V HA -0.210 3.903 4.120 -0.010 0.000 0.246 91 V C 2.300 178.428 176.094 0.057 0.000 1.049 91 V CA 1.611 63.935 62.300 0.041 0.000 1.024 91 V CB -0.349 31.497 31.823 0.039 0.000 0.648 91 V HN 0.242 nan 8.190 nan 0.000 0.447 92 R N -0.514 120.017 120.500 0.053 0.000 2.092 92 R HA -0.113 4.220 4.340 -0.010 0.000 0.231 92 R C 2.428 178.772 176.300 0.073 0.000 1.119 92 R CA 1.826 57.967 56.100 0.068 0.000 0.970 92 R CB -0.657 29.675 30.300 0.052 0.000 0.864 92 R HN 0.513 nan 8.270 nan 0.000 0.440 93 T N 0.765 115.347 114.554 0.047 0.000 2.652 93 T HA -0.184 4.159 4.350 -0.010 0.000 0.267 93 T C 1.945 176.669 174.700 0.040 0.000 1.039 93 T CA 1.566 63.686 62.100 0.033 0.000 1.153 93 T CB -0.341 68.534 68.868 0.012 0.000 0.863 93 T HN 0.390 nan 8.240 nan 0.000 0.428 94 A N 1.175 124.027 122.820 0.053 0.000 1.908 94 A HA -0.148 4.165 4.320 -0.010 0.000 0.218 94 A C 2.569 180.263 177.584 0.184 0.000 1.181 94 A CA 2.210 54.296 52.037 0.081 0.000 0.627 94 A CB -1.288 17.771 19.000 0.098 0.000 0.818 94 A HN 0.488 nan 8.150 nan 0.000 0.445 95 T N 0.025 114.695 114.554 0.192 0.000 2.708 95 T HA -0.087 4.256 4.350 -0.010 0.000 0.266 95 T C 1.592 176.524 174.700 0.387 0.000 1.037 95 T CA 1.479 63.739 62.100 0.267 0.000 1.146 95 T CB -0.224 68.743 68.868 0.165 0.000 0.865 95 T HN 0.449 nan 8.240 nan 0.000 0.435 96 E N 1.617 121.975 120.200 0.264 0.000 2.511 96 E HA 0.007 4.351 4.350 -0.010 0.000 0.196 96 E C 2.293 178.972 176.600 0.131 0.000 1.066 96 E CA 0.340 56.884 56.400 0.240 0.000 0.871 96 E CB -0.408 29.364 29.700 0.121 0.000 0.863 96 E HN 0.642 nan 8.360 nan 0.000 0.520 97 S N -0.602 115.109 115.700 0.018 0.000 2.555 97 S HA -0.033 4.431 4.470 -0.010 0.000 0.230 97 S C 1.291 175.698 174.600 -0.321 0.000 0.978 97 S CA 0.252 58.325 58.200 -0.210 0.000 0.934 97 S CB -0.356 62.620 63.200 -0.373 0.000 0.766 97 S HN 0.130 nan 8.310 nan 0.000 0.533 98 F N 0.824 120.865 119.950 0.151 0.000 2.678 98 F HA 0.575 5.096 4.527 -0.010 0.000 0.305 98 F C 2.198 178.162 175.800 0.272 0.000 1.090 98 F CA -0.193 57.916 58.000 0.182 0.000 1.272 98 F CB -0.151 38.941 39.000 0.154 0.000 1.060 98 F HN 0.263 nan 8.300 nan 0.000 0.576 99 A N 0.074 123.102 122.820 0.348 0.000 2.172 99 A HA -0.119 4.195 4.320 -0.010 0.000 0.216 99 A C 2.294 179.891 177.584 0.022 0.000 1.154 99 A CA 1.553 53.638 52.037 0.080 0.000 0.701 99 A CB -0.852 18.084 19.000 -0.106 0.000 0.789 99 A HN 0.359 nan 8.150 nan 0.000 0.465 100 S N -0.754 114.987 115.700 0.068 0.000 2.428 100 S HA -0.080 4.383 4.470 -0.010 0.000 0.230 100 S C 0.606 175.241 174.600 0.058 0.000 1.014 100 S CA 0.899 59.120 58.200 0.035 0.000 0.957 100 S CB -0.138 63.077 63.200 0.026 0.000 0.784 100 S HN 0.410 nan 8.310 nan 0.000 0.499 101 D N 2.288 122.758 120.400 0.116 0.000 2.472 101 D HA 0.416 5.049 4.640 -0.010 0.000 0.234 101 D C -2.269 174.144 176.300 0.189 0.000 1.088 101 D CA -2.506 51.573 54.000 0.131 0.000 0.882 101 D CB 1.717 42.597 40.800 0.134 0.000 1.037 101 D HN 0.045 nan 8.370 nan 0.000 0.520 102 P HA 0.059 nan 4.420 nan 0.000 0.230 102 P C 1.558 179.113 177.300 0.425 0.000 1.158 102 P CA 0.411 63.662 63.100 0.251 0.000 0.769 102 P CB 0.464 32.233 31.700 0.115 0.000 0.807 103 I N -1.317 119.446 120.570 0.323 0.000 2.546 103 I HA -0.118 4.046 4.170 -0.010 0.000 0.255 103 I C 1.738 177.922 176.117 0.113 0.000 1.163 103 I CA 1.254 62.681 61.300 0.211 0.000 1.457 103 I CB -0.127 37.949 38.000 0.128 0.000 1.092 103 I HN -0.085 nan 8.210 nan 0.000 0.434 104 L N -1.237 120.079 121.223 0.154 0.000 2.766 104 L HA 0.124 4.457 4.340 -0.010 0.000 0.242 104 L C 0.352 177.305 176.870 0.139 0.000 1.136 104 L CA -0.413 54.492 54.840 0.108 0.000 0.933 104 L CB -0.070 42.039 42.059 0.085 0.000 1.241 104 L HN 0.112 nan 8.230 nan 0.000 0.522 105 Y N 2.749 123.109 120.300 0.099 0.000 2.632 105 Y HA 0.113 4.657 4.550 -0.010 0.000 0.329 105 Y C 0.343 176.256 175.900 0.023 0.000 1.174 105 Y CA -0.090 58.065 58.100 0.092 0.000 1.469 105 Y CB 0.328 38.869 38.460 0.135 0.000 1.242 105 Y HN 0.012 nan 8.280 nan 0.000 0.540 106 R N 8.052 128.158 120.500 -0.657 0.000 2.265 106 R HA 0.345 4.679 4.340 -0.010 0.000 0.328 106 R C -2.555 173.287 176.300 -0.764 0.000 0.969 106 R CA -1.932 53.824 56.100 -0.573 0.000 0.832 106 R CB 0.911 30.964 30.300 -0.411 0.000 1.139 106 R HN 0.516 nan 8.270 nan 0.000 0.457 107 P HA -0.003 nan 4.420 nan 0.000 0.267 107 P C -0.849 176.456 177.300 0.010 0.000 1.200 107 P CA -0.131 62.879 63.100 -0.150 0.000 0.772 107 P CB 0.718 32.430 31.700 0.021 0.000 0.855 108 V N 1.903 121.830 119.914 0.021 0.000 2.525 108 V HA 0.577 4.691 4.120 -0.010 0.000 0.299 108 V C 0.185 176.324 176.094 0.075 0.000 1.034 108 V CA -0.834 61.474 62.300 0.014 0.000 0.863 108 V CB 1.523 33.324 31.823 -0.036 0.000 0.999 108 V HN 0.681 nan 8.190 nan 0.000 0.423 109 A N 4.512 127.392 122.820 0.101 0.000 2.286 109 A HA 0.843 5.157 4.320 -0.010 0.000 0.286 109 A C -0.483 177.118 177.584 0.029 0.000 1.097 109 A CA -0.437 51.652 52.037 0.087 0.000 0.821 109 A CB 1.157 20.235 19.000 0.131 0.000 1.076 109 A HN 0.736 nan 8.150 nan 0.000 0.490 110 V N 0.782 120.697 119.914 0.001 0.000 2.444 110 V HA 0.637 4.751 4.120 -0.010 0.000 0.294 110 V C 0.226 176.250 176.094 -0.116 0.000 1.022 110 V CA -0.137 62.141 62.300 -0.036 0.000 0.850 110 V CB 1.201 33.013 31.823 -0.019 0.000 0.992 110 V HN 1.210 nan 8.190 nan 0.000 0.426 111 A N 5.345 128.044 122.820 -0.203 0.000 2.331 111 A HA 0.862 5.175 4.320 -0.010 0.000 0.320 111 A C -1.010 176.323 177.584 -0.418 0.000 1.138 111 A CA -0.540 51.211 52.037 -0.477 0.000 0.790 111 A CB 1.313 19.744 19.000 -0.948 0.000 1.206 111 A HN 0.894 nan 8.150 nan 0.000 0.470 112 L N 2.599 123.569 121.223 -0.422 0.000 2.280 112 L HA 0.436 4.769 4.340 -0.010 0.000 0.287 112 L C -0.999 175.701 176.870 -0.284 0.000 1.023 112 L CA -0.524 54.139 54.840 -0.294 0.000 0.819 112 L CB 1.035 42.873 42.059 -0.368 0.000 1.212 112 L HN 0.720 nan 8.230 nan 0.000 0.420 113 D N 4.050 124.391 120.400 -0.097 0.000 2.373 113 D HA 0.171 4.804 4.640 -0.010 0.000 0.227 113 D C -0.175 176.166 176.300 0.068 0.000 1.091 113 D CA -0.172 53.855 54.000 0.045 0.000 0.840 113 D CB 1.519 42.418 40.800 0.166 0.000 1.060 113 D HN 0.609 nan 8.370 nan 0.000 0.502 114 T N 0.932 115.504 114.554 0.030 0.000 2.860 114 T HA 0.104 4.448 4.350 -0.010 0.000 0.299 114 T C 1.316 176.073 174.700 0.095 0.000 1.045 114 T CA -0.436 61.685 62.100 0.035 0.000 1.071 114 T CB 2.021 70.898 68.868 0.014 0.000 0.985 114 T HN 0.429 nan 8.240 nan 0.000 0.537 115 K N 1.927 122.399 120.400 0.120 0.000 2.001 115 K HA 0.134 4.448 4.320 -0.010 0.000 0.208 115 K C 1.335 178.031 176.600 0.160 0.000 1.048 115 K CA 1.276 57.634 56.287 0.118 0.000 0.932 115 K CB -1.152 31.410 32.500 0.102 0.000 0.715 115 K HN 1.144 nan 8.250 nan 0.000 0.437 116 G N 0.098 108.979 108.800 0.136 0.000 2.697 116 G HA2 -0.215 3.738 3.960 -0.010 0.000 0.240 116 G HA3 -0.215 3.738 3.960 -0.010 0.000 0.240 116 G C -2.375 172.597 174.900 0.120 0.000 1.346 116 G CA -0.156 45.044 45.100 0.167 0.000 0.887 116 G HN 0.299 nan 8.290 nan 0.000 0.569 117 P HA 0.257 nan 4.420 nan 0.000 0.232 117 P C 0.144 177.230 177.300 -0.357 0.000 1.738 117 P CA 0.288 63.288 63.100 -0.165 0.000 0.948 117 P CB -0.121 31.441 31.700 -0.230 0.000 1.943 118 E N 0.655 120.755 120.200 -0.168 0.000 2.373 118 E HA 0.315 4.658 4.350 -0.010 0.000 0.263 118 E C 0.067 176.557 176.600 -0.184 0.000 1.073 118 E CA -0.477 55.824 56.400 -0.165 0.000 0.894 118 E CB 0.811 30.526 29.700 0.024 0.000 1.008 118 E HN 0.244 nan 8.360 nan 0.000 0.420 119 I N 2.710 123.177 120.570 -0.171 0.000 2.433 119 I HA 0.373 4.537 4.170 -0.010 0.000 0.292 119 I C -0.079 176.021 176.117 -0.030 0.000 1.001 119 I CA -0.664 60.566 61.300 -0.117 0.000 1.119 119 I CB 1.211 39.127 38.000 -0.141 0.000 1.289 119 I HN 0.213 nan 8.210 nan 0.000 0.438 120 R N 3.054 123.553 120.500 -0.002 0.000 2.744 120 R HA 0.508 4.842 4.340 -0.010 0.000 0.279 120 R C -0.367 175.970 176.300 0.061 0.000 0.977 120 R CA -0.706 55.428 56.100 0.057 0.000 0.906 120 R CB 2.471 32.834 30.300 0.105 0.000 1.197 120 R HN 0.758 nan 8.270 nan 0.000 0.463 121 T N -1.361 113.257 114.554 0.106 0.000 2.732 121 T HA 0.428 4.772 4.350 -0.010 0.000 0.287 121 T C 0.912 175.808 174.700 0.326 0.000 0.993 121 T CA -0.341 61.855 62.100 0.159 0.000 0.966 121 T CB 1.101 70.047 68.868 0.130 0.000 1.047 121 T HN 0.572 nan 8.240 nan 0.000 0.527 122 G N -0.503 108.570 108.800 0.455 0.000 2.574 122 G HA2 0.565 4.519 3.960 -0.010 0.000 0.248 122 G HA3 0.565 4.519 3.960 -0.010 0.000 0.248 122 G C -0.588 174.413 174.900 0.168 0.000 1.422 122 G CA -1.249 44.094 45.100 0.405 0.000 1.051 122 G HN 0.818 nan 8.290 nan 0.000 0.560 123 L N 0.659 121.920 121.223 0.062 0.000 2.292 123 L HA 0.475 4.809 4.340 -0.010 0.000 0.284 123 L C 1.347 178.233 176.870 0.027 0.000 1.065 123 L CA -0.739 54.118 54.840 0.029 0.000 0.806 123 L CB 0.845 42.895 42.059 -0.015 0.000 1.175 123 L HN 0.605 nan 8.230 nan 0.000 0.431 131 E N 0.269 120.476 120.200 0.011 0.000 2.356 131 E HA 0.606 4.950 4.350 -0.010 0.000 0.275 131 E C -0.934 175.675 176.600 0.014 0.000 0.904 131 E CA -0.992 55.417 56.400 0.015 0.000 0.757 131 E CB 2.803 32.512 29.700 0.016 0.000 1.232 131 E HN 1.109 nan 8.360 nan 0.000 0.442 132 V N -2.164 117.761 119.914 0.017 0.000 2.715 132 V HA 0.814 4.928 4.120 -0.010 0.000 0.310 132 V C -0.126 175.977 176.094 0.016 0.000 1.054 132 V CA -0.893 61.416 62.300 0.015 0.000 0.928 132 V CB 1.225 33.058 31.823 0.016 0.000 1.007 132 V HN 0.801 nan 8.190 nan 0.000 0.437 133 E N 4.410 124.617 120.200 0.012 0.000 2.152 133 E HA 0.617 4.961 4.350 -0.010 0.000 0.285 133 E C -0.543 176.064 176.600 0.011 0.000 1.043 133 E CA -0.601 55.806 56.400 0.012 0.000 0.839 133 E CB 0.904 30.610 29.700 0.010 0.000 1.069 133 E HN 0.804 nan 8.360 nan 0.000 0.399 134 L N 1.949 123.179 121.223 0.012 0.000 2.305 134 L HA 0.441 4.775 4.340 -0.010 0.000 0.281 134 L C 0.237 177.111 176.870 0.006 0.000 1.085 134 L CA -1.017 53.828 54.840 0.008 0.000 0.813 134 L CB 1.371 43.435 42.059 0.008 0.000 1.157 134 L HN 0.351 nan 8.230 nan 0.000 0.436 135 K N 2.241 122.643 120.400 0.004 0.000 2.221 135 K HA 0.319 4.633 4.320 -0.010 0.000 0.258 135 K C -0.432 176.168 176.600 0.000 0.000 0.944 135 K CA -1.138 55.151 56.287 0.003 0.000 0.823 135 K CB 2.160 34.662 32.500 0.003 0.000 1.113 135 K HN 0.515 nan 8.250 nan 0.000 0.431 136 K N 0.353 120.754 120.400 0.001 0.000 2.511 136 K HA 0.101 4.414 4.320 -0.010 0.000 0.280 136 K C 1.252 177.851 176.600 -0.002 0.000 1.008 136 K CA 1.841 58.127 56.287 -0.002 0.000 1.050 136 K CB -0.236 32.265 32.500 0.001 0.000 0.889 136 K HN 0.890 nan 8.250 nan 0.000 0.484 137 G N 1.965 110.762 108.800 -0.005 0.000 2.284 137 G HA2 -0.325 3.629 3.960 -0.010 0.000 0.247 137 G HA3 -0.325 3.629 3.960 -0.010 0.000 0.247 137 G C 0.242 175.139 174.900 -0.004 0.000 1.012 137 G CA 0.111 45.209 45.100 -0.004 0.000 0.618 137 G HN 0.966 nan 8.290 nan 0.000 0.521 138 A N 0.237 123.055 122.820 -0.003 0.000 2.406 138 A HA 0.620 4.934 4.320 -0.010 0.000 0.243 138 A C 0.766 178.348 177.584 -0.003 0.000 1.082 138 A CA 1.396 53.432 52.037 -0.003 0.000 0.786 138 A CB 0.217 19.216 19.000 -0.002 0.000 1.029 138 A HN 0.809 nan 8.150 nan 0.000 0.495 139 T N 0.953 115.506 114.554 -0.002 0.000 2.882 139 T HA 0.500 4.844 4.350 -0.010 0.000 0.287 139 T C -0.679 174.021 174.700 -0.001 0.000 0.992 139 T CA 0.093 62.192 62.100 -0.000 0.000 1.076 139 T CB 0.724 69.593 68.868 0.001 0.000 0.961 139 T HN 0.585 nan 8.240 nan 0.000 0.490 140 L N 3.022 124.247 121.223 0.003 0.000 2.470 140 L HA 0.538 4.872 4.340 -0.010 0.000 0.268 140 L C -0.700 176.178 176.870 0.014 0.000 0.964 140 L CA -0.633 54.210 54.840 0.005 0.000 0.839 140 L CB 1.741 43.802 42.059 0.004 0.000 1.276 140 L HN 0.518 nan 8.230 nan 0.000 0.403 141 K N 5.440 125.844 120.400 0.007 0.000 2.183 141 K HA 0.554 4.868 4.320 -0.010 0.000 0.274 141 K C -1.004 175.618 176.600 0.038 0.000 1.009 141 K CA -0.685 55.613 56.287 0.018 0.000 0.888 141 K CB 0.893 33.357 32.500 -0.059 0.000 1.078 141 K HN 0.587 nan 8.250 nan 0.000 0.459 142 I N 3.726 124.338 120.570 0.070 0.000 2.315 142 I HA 0.131 4.295 4.170 -0.010 0.000 0.291 142 I C 0.518 176.687 176.117 0.086 0.000 1.006 142 I CA -0.187 61.146 61.300 0.055 0.000 1.265 142 I CB 0.898 38.911 38.000 0.022 0.000 1.387 142 I HN 0.680 nan 8.210 nan 0.000 0.475 143 T N 6.162 120.760 114.554 0.072 0.000 2.912 143 T HA 0.510 4.854 4.350 -0.010 0.000 0.288 143 T C 0.576 175.296 174.700 0.034 0.000 1.030 143 T CA -0.522 61.641 62.100 0.106 0.000 1.020 143 T CB 1.230 70.178 68.868 0.133 0.000 1.056 143 T HN 0.336 nan 8.240 nan 0.000 0.480 144 L N 1.972 123.230 121.223 0.058 0.000 2.664 144 L HA 0.321 4.655 4.340 -0.010 0.000 0.233 144 L C 0.802 177.845 176.870 0.289 0.000 1.113 144 L CA 0.227 55.064 54.840 -0.006 0.000 0.896 144 L CB -0.583 41.446 42.059 -0.050 0.000 1.163 144 L HN 0.702 nan 8.230 nan 0.000 0.497 145 D N 1.138 121.715 120.400 0.294 0.000 2.389 145 D HA -0.086 4.547 4.640 -0.010 0.000 0.263 145 D C 1.189 177.665 176.300 0.294 0.000 1.255 145 D CA 0.335 54.483 54.000 0.246 0.000 0.914 145 D CB 0.661 41.550 40.800 0.149 0.000 1.116 145 D HN -0.058 nan 8.370 nan 0.000 0.502 146 N N 3.173 122.002 118.700 0.215 0.000 2.430 146 N HA -0.146 4.587 4.740 -0.010 0.000 0.186 146 N C 1.411 176.822 175.510 -0.164 0.000 1.032 146 N CA 0.901 53.952 53.050 0.002 0.000 0.893 146 N CB -0.073 38.433 38.487 0.032 0.000 0.957 146 N HN 0.563 nan 8.380 nan 0.000 0.442 147 A N -0.172 122.615 122.820 -0.055 0.000 2.015 147 A HA -0.102 4.212 4.320 -0.010 0.000 0.219 147 A C 2.077 179.598 177.584 -0.104 0.000 1.163 147 A CA 1.601 53.595 52.037 -0.071 0.000 0.646 147 A CB -1.101 17.885 19.000 -0.024 0.000 0.806 147 A HN 0.500 nan 8.150 nan 0.000 0.448 148 Y N -1.706 118.537 120.300 -0.094 0.000 2.485 148 Y HA 0.496 5.039 4.550 -0.010 0.000 0.260 148 Y C 1.934 177.709 175.900 -0.209 0.000 1.173 148 Y CA 0.575 58.633 58.100 -0.070 0.000 1.252 148 Y CB -0.843 37.654 38.460 0.061 0.000 1.123 148 Y HN 0.420 nan 8.280 nan 0.000 0.524 149 M N 0.092 119.344 119.600 -0.581 0.000 2.260 149 M HA -0.219 4.255 4.480 -0.010 0.000 0.261 149 M C 0.712 176.700 176.300 -0.519 0.000 1.066 149 M CA 2.633 57.269 55.300 -1.107 0.000 1.082 149 M CB 0.083 31.969 32.600 -1.190 0.000 1.388 149 M HN 0.575 nan 8.290 nan 0.000 0.419 150 E N -1.324 118.705 120.200 -0.285 0.000 2.758 150 E HA 0.110 4.453 4.350 -0.010 0.000 0.215 150 E C 0.283 176.833 176.600 -0.082 0.000 0.985 150 E CA 0.080 56.388 56.400 -0.154 0.000 1.102 150 E CB 0.680 30.294 29.700 -0.144 0.000 1.042 150 E HN 0.376 nan 8.360 nan 0.000 0.480 151 K N 0.776 121.135 120.400 -0.068 0.000 2.861 151 K HA 0.269 4.583 4.320 -0.010 0.000 0.210 151 K C -0.146 176.459 176.600 0.009 0.000 1.112 151 K CA -0.309 55.961 56.287 -0.028 0.000 1.076 151 K CB -0.900 31.580 32.500 -0.034 0.000 0.853 151 K HN 0.084 nan 8.250 nan 0.000 0.463 152 C N 2.841 122.160 119.300 0.032 0.000 2.629 152 C HA 0.526 4.979 4.460 -0.010 0.000 0.410 152 C C 0.319 175.332 174.990 0.040 0.000 1.339 152 C CA -0.410 58.647 59.018 0.065 0.000 1.810 152 C CB -0.724 27.075 27.740 0.100 0.000 2.549 152 C HN 0.897 nan 8.230 nan 0.000 0.589 153 D N 1.322 121.744 120.400 0.036 0.000 2.867 153 D HA 0.190 4.824 4.640 -0.010 0.000 0.308 153 D C 0.632 176.945 176.300 0.022 0.000 1.202 153 D CA -0.613 53.401 54.000 0.023 0.000 1.035 153 D CB 0.154 40.961 40.800 0.011 0.000 1.427 153 D HN 0.480 nan 8.370 nan 0.000 0.570 154 E N -0.250 119.958 120.200 0.014 0.000 2.516 154 E HA -0.086 4.258 4.350 -0.010 0.000 0.199 154 E C -0.079 176.525 176.600 0.006 0.000 1.069 154 E CA 0.592 56.998 56.400 0.011 0.000 0.876 154 E CB -0.301 29.403 29.700 0.007 0.000 0.843 154 E HN 0.345 nan 8.360 nan 0.000 0.530 155 N N 0.621 119.324 118.700 0.004 0.000 2.545 155 N HA 0.113 4.846 4.740 -0.010 0.000 0.190 155 N C 0.582 176.089 175.510 -0.004 0.000 1.043 155 N CA 1.172 54.219 53.050 -0.005 0.000 0.879 155 N CB 0.864 39.343 38.487 -0.013 0.000 1.210 155 N HN 0.283 nan 8.380 nan 0.000 0.437 156 I N 1.038 121.614 120.570 0.009 0.000 2.466 156 I HA 0.623 4.786 4.170 -0.010 0.000 0.289 156 I C -1.303 174.849 176.117 0.059 0.000 1.026 156 I CA -0.941 60.372 61.300 0.022 0.000 1.078 156 I CB 1.636 39.645 38.000 0.014 0.000 1.249 156 I HN -0.024 nan 8.210 nan 0.000 0.429 157 L N 5.827 127.095 121.223 0.076 0.000 2.349 157 L HA 0.819 5.153 4.340 -0.010 0.000 0.278 157 L C -0.784 176.181 176.870 0.159 0.000 0.996 157 L CA -0.739 54.167 54.840 0.111 0.000 0.825 157 L CB 1.471 43.573 42.059 0.071 0.000 1.243 157 L HN 0.868 nan 8.230 nan 0.000 0.412 158 W N 7.357 128.669 121.300 0.019 0.000 2.381 158 W HA 0.627 5.281 4.660 -0.010 0.000 0.329 158 W C -1.376 175.165 176.519 0.036 0.000 1.157 158 W CA -0.470 56.891 57.345 0.026 0.000 1.240 158 W CB 1.238 30.710 29.460 0.020 0.000 1.199 158 W HN 0.561 nan 8.180 nan 0.000 0.579 159 L N 2.318 123.028 121.223 -0.854 0.000 2.479 159 L HA 0.542 4.876 4.340 -0.010 0.000 0.255 159 L C 0.005 175.946 176.870 -1.548 0.000 1.026 159 L CA -0.844 53.471 54.840 -0.875 0.000 0.842 159 L CB 1.545 43.415 42.059 -0.315 0.000 1.444 159 L HN 0.508 nan 8.230 nan 0.000 0.409 160 D N -1.265 118.600 120.400 -0.892 0.000 2.339 160 D HA -0.014 4.619 4.640 -0.010 0.000 0.217 160 D C 0.098 176.299 176.300 -0.164 0.000 1.050 160 D CA 0.418 54.091 54.000 -0.544 0.000 0.856 160 D CB -0.360 40.413 40.800 -0.045 0.000 0.922 160 D HN 0.627 nan 8.370 nan 0.000 0.518 161 Y N 0.923 121.037 120.300 -0.311 0.000 2.650 161 Y HA 0.337 4.881 4.550 -0.010 0.000 0.343 161 Y C 1.712 177.508 175.900 -0.173 0.000 1.078 161 Y CA -0.539 57.449 58.100 -0.187 0.000 1.356 161 Y CB 0.482 38.848 38.460 -0.158 0.000 1.204 161 Y HN -0.011 nan 8.280 nan 0.000 0.508 162 K N 2.881 123.203 120.400 -0.130 0.000 2.209 162 K HA -0.190 4.124 4.320 -0.010 0.000 0.204 162 K C 1.038 177.424 176.600 -0.356 0.000 1.048 162 K CA 1.763 57.932 56.287 -0.196 0.000 0.940 162 K CB -0.298 32.164 32.500 -0.063 0.000 0.729 162 K HN 0.628 nan 8.250 nan 0.000 0.451 163 N N -0.021 118.298 118.700 -0.635 0.000 2.322 163 N HA 0.154 4.888 4.740 -0.010 0.000 0.194 163 N C 1.189 176.172 175.510 -0.879 0.000 1.126 163 N CA -0.032 52.633 53.050 -0.641 0.000 0.845 163 N CB -0.113 38.132 38.487 -0.404 0.000 0.976 163 N HN 0.529 nan 8.380 nan 0.000 0.475 164 I N -0.252 119.681 120.570 -1.061 0.000 2.248 164 I HA -0.362 3.802 4.170 -0.010 0.000 0.248 164 I C 1.383 177.327 176.117 -0.288 0.000 1.107 164 I CA 1.166 62.071 61.300 -0.658 0.000 1.373 164 I CB 0.091 37.900 38.000 -0.318 0.000 1.055 164 I HN 0.148 nan 8.210 nan 0.000 0.418 165 C N 1.214 120.363 119.300 -0.250 0.000 2.432 165 C HA -0.094 4.360 4.460 -0.010 0.000 0.280 165 C C 3.011 177.921 174.990 -0.133 0.000 1.353 165 C CA 1.332 60.252 59.018 -0.163 0.000 1.766 165 C CB -1.563 26.082 27.740 -0.159 0.000 1.924 165 C HN 0.622 nan 8.230 nan 0.000 0.509 166 K N 0.192 120.504 120.400 -0.147 0.000 2.365 166 K HA 0.139 4.453 4.320 -0.010 0.000 0.197 166 K C 1.586 178.151 176.600 -0.058 0.000 1.042 166 K CA 1.520 57.749 56.287 -0.096 0.000 0.987 166 K CB -0.634 31.811 32.500 -0.091 0.000 0.779 166 K HN 0.625 nan 8.250 nan 0.000 0.484 167 V N -2.383 117.503 119.914 -0.047 0.000 3.645 167 V HA 0.328 4.442 4.120 -0.010 0.000 0.275 167 V C 0.854 176.953 176.094 0.009 0.000 1.356 167 V CA 0.245 62.550 62.300 0.008 0.000 1.051 167 V CB -0.026 31.847 31.823 0.084 0.000 0.828 167 V HN 0.351 nan 8.190 nan 0.000 0.441 168 V N -1.142 118.765 119.914 -0.011 0.000 2.732 168 V HA 0.790 4.904 4.120 -0.010 0.000 0.310 168 V C -0.488 175.592 176.094 -0.024 0.000 1.053 168 V CA -0.464 61.831 62.300 -0.008 0.000 0.957 168 V CB 1.927 33.748 31.823 -0.004 0.000 1.018 168 V HN 0.332 nan 8.190 nan 0.000 0.452 169 E N 1.630 121.819 120.200 -0.018 0.000 2.299 169 E HA 0.535 4.879 4.350 -0.010 0.000 0.260 169 E C -0.843 175.743 176.600 -0.023 0.000 0.944 169 E CA -0.939 55.447 56.400 -0.024 0.000 0.815 169 E CB 2.199 31.888 29.700 -0.019 0.000 1.252 169 E HN 0.620 nan 8.360 nan 0.000 0.418 170 V N 1.025 120.924 119.914 -0.025 0.000 2.599 170 V HA 0.271 4.385 4.120 -0.010 0.000 0.300 170 V C 1.434 177.520 176.094 -0.015 0.000 1.034 170 V CA 1.853 64.140 62.300 -0.021 0.000 1.115 170 V CB 0.318 32.127 31.823 -0.022 0.000 0.934 170 V HN 1.015 nan 8.190 nan 0.000 0.485 171 G N 3.707 112.500 108.800 -0.013 0.000 2.234 171 G HA2 -0.246 3.708 3.960 -0.010 0.000 0.235 171 G HA3 -0.246 3.708 3.960 -0.010 0.000 0.235 171 G C 0.418 175.314 174.900 -0.006 0.000 0.997 171 G CA 0.241 45.336 45.100 -0.009 0.000 0.623 171 G HN 1.256 nan 8.290 nan 0.000 0.514 172 S N -0.072 115.624 115.700 -0.006 0.000 2.614 172 S HA 0.688 5.152 4.470 -0.010 0.000 0.265 172 S C 0.003 174.600 174.600 -0.004 0.000 1.303 172 S CA 0.384 58.587 58.200 0.004 0.000 1.000 172 S CB 2.057 65.261 63.200 0.008 0.000 0.935 172 S HN 0.646 nan 8.310 nan 0.000 0.551 173 K N 0.811 121.221 120.400 0.016 0.000 2.156 173 K HA 0.646 4.960 4.320 -0.010 0.000 0.254 173 K C -0.548 176.030 176.600 -0.036 0.000 0.950 173 K CA -0.651 55.608 56.287 -0.046 0.000 0.849 173 K CB 1.306 33.788 32.500 -0.030 0.000 1.100 173 K HN 0.675 nan 8.250 nan 0.000 0.434 174 I N 2.372 122.837 120.570 -0.176 0.000 2.466 174 I HA 0.423 4.586 4.170 -0.010 0.000 0.289 174 I C -1.066 174.895 176.117 -0.260 0.000 1.026 174 I CA -0.975 60.270 61.300 -0.090 0.000 1.078 174 I CB 1.409 39.378 38.000 -0.051 0.000 1.249 174 I HN 0.605 nan 8.210 nan 0.000 0.429 175 Y N 4.892 125.204 120.300 0.019 0.000 2.420 175 Y HA 0.683 5.227 4.550 -0.010 0.000 0.334 175 Y C -0.029 175.888 175.900 0.028 0.000 1.094 175 Y CA -0.805 57.310 58.100 0.025 0.000 1.126 175 Y CB 1.954 40.432 38.460 0.029 0.000 1.217 175 Y HN 0.136 nan 8.280 nan 0.000 0.462 176 V N 1.684 121.692 119.914 0.158 0.000 2.841 176 V HA 0.327 4.441 4.120 -0.010 0.000 0.310 176 V C -1.052 175.110 176.094 0.115 0.000 1.090 176 V CA -1.266 61.100 62.300 0.110 0.000 0.930 176 V CB 1.823 33.684 31.823 0.063 0.000 1.014 176 V HN 0.821 nan 8.190 nan 0.000 0.425 177 D N 3.546 124.008 120.400 0.104 0.000 3.729 177 D HA -0.096 4.538 4.640 -0.010 0.000 0.242 177 D C 0.523 176.882 176.300 0.099 0.000 1.091 177 D CA 2.390 56.447 54.000 0.094 0.000 1.096 177 D CB -0.946 39.901 40.800 0.078 0.000 0.901 177 D HN 1.579 nan 8.370 nan 0.000 0.416 178 D N 0.542 121.001 120.400 0.098 0.000 2.792 178 D HA 0.099 4.733 4.640 -0.010 0.000 0.231 178 D C 1.807 178.157 176.300 0.084 0.000 1.160 178 D CA 1.853 55.903 54.000 0.082 0.000 0.697 178 D CB -2.016 38.825 40.800 0.069 0.000 1.070 178 D HN 2.123 nan 8.370 nan 0.000 0.426 179 G N -2.190 106.688 108.800 0.130 0.000 2.153 179 G HA2 -0.209 3.745 3.960 -0.010 0.000 0.252 179 G HA3 -0.209 3.745 3.960 -0.010 0.000 0.252 179 G C 1.199 176.238 174.900 0.232 0.000 0.994 179 G CA 0.972 46.185 45.100 0.188 0.000 0.698 179 G HN 1.349 nan 8.290 nan 0.000 0.521 180 L N -0.814 120.505 121.223 0.160 0.000 2.209 180 L HA 0.355 4.688 4.340 -0.010 0.000 0.207 180 L C 1.555 178.492 176.870 0.112 0.000 1.094 180 L CA 0.585 55.497 54.840 0.121 0.000 0.790 180 L CB 0.018 42.126 42.059 0.082 0.000 0.932 180 L HN 0.263 nan 8.230 nan 0.000 0.447 181 I N 0.219 120.851 120.570 0.102 0.000 2.336 181 I HA 0.144 4.308 4.170 -0.010 0.000 0.292 181 I C 0.091 176.199 176.117 -0.014 0.000 0.991 181 I CA -0.172 61.155 61.300 0.045 0.000 1.227 181 I CB 1.563 39.582 38.000 0.032 0.000 1.366 181 I HN 0.054 nan 8.210 nan 0.000 0.466 182 S N 7.378 123.012 115.700 -0.110 0.000 2.513 182 S HA 0.846 5.309 4.470 -0.010 0.000 0.299 182 S C -0.892 173.559 174.600 -0.248 0.000 1.087 182 S CA -0.823 57.158 58.200 -0.365 0.000 1.012 182 S CB 1.704 64.620 63.200 -0.474 0.000 1.044 182 S HN 0.473 nan 8.310 nan 0.000 0.485 183 L N 1.667 122.717 121.223 -0.288 0.000 2.354 183 L HA 0.634 4.967 4.340 -0.010 0.000 0.264 183 L C -0.352 176.425 176.870 -0.155 0.000 1.008 183 L CA -0.801 53.943 54.840 -0.160 0.000 0.819 183 L CB 2.072 44.068 42.059 -0.105 0.000 1.339 183 L HN 0.736 nan 8.230 nan 0.000 0.420 184 Q N 1.024 120.771 119.800 -0.089 0.000 2.316 184 Q HA 0.468 4.801 4.340 -0.010 0.000 0.264 184 Q C -1.318 174.660 176.000 -0.036 0.000 0.987 184 Q CA -0.736 55.030 55.803 -0.062 0.000 0.852 184 Q CB 2.391 31.103 28.738 -0.043 0.000 1.287 184 Q HN 0.492 nan 8.270 nan 0.000 0.448 185 V N 5.429 125.325 119.914 -0.029 0.000 2.479 185 V HA 0.011 4.125 4.120 -0.010 0.000 0.281 185 V C 0.774 176.861 176.094 -0.011 0.000 1.031 185 V CA 0.332 62.622 62.300 -0.016 0.000 1.038 185 V CB 0.865 32.677 31.823 -0.018 0.000 0.981 185 V HN 0.806 nan 8.190 nan 0.000 0.478 186 K N 3.049 123.449 120.400 -0.001 0.000 2.287 186 K HA 0.272 4.585 4.320 -0.010 0.000 0.199 186 K C 0.333 176.934 176.600 0.001 0.000 1.061 186 K CA 0.597 56.885 56.287 0.002 0.000 0.976 186 K CB 0.589 33.095 32.500 0.009 0.000 0.898 186 K HN 0.720 nan 8.250 nan 0.000 0.492 187 Q N -0.045 119.759 119.800 0.007 0.000 2.377 187 Q HA 0.349 4.683 4.340 -0.010 0.000 0.279 187 Q C -1.191 174.782 176.000 -0.045 0.000 1.049 187 Q CA -0.593 55.206 55.803 -0.007 0.000 0.825 187 Q CB 2.807 31.562 28.738 0.029 0.000 1.401 187 Q HN -0.206 nan 8.270 nan 0.000 0.404 188 K N 1.286 121.623 120.400 -0.105 0.000 2.389 188 K HA 0.446 4.760 4.320 -0.010 0.000 0.261 188 K C -0.179 176.205 176.600 -0.359 0.000 1.014 188 K CA -0.370 55.801 56.287 -0.194 0.000 0.920 188 K CB 1.582 33.994 32.500 -0.147 0.000 1.149 188 K HN 0.774 nan 8.250 nan 0.000 0.444 189 G N 0.951 109.297 108.800 -0.757 0.000 2.563 189 G HA2 0.290 4.243 3.960 -0.010 0.000 0.283 189 G HA3 0.290 4.243 3.960 -0.010 0.000 0.283 189 G C 0.978 175.357 174.900 -0.868 0.000 1.309 189 G CA -0.108 44.157 45.100 -1.392 0.000 1.022 189 G HN 0.553 nan 8.290 nan 0.000 0.501 190 A N -1.268 121.169 122.820 -0.638 0.000 1.877 190 A HA 0.219 4.533 4.320 -0.010 0.000 0.216 190 A C 1.921 179.380 177.584 -0.208 0.000 1.186 190 A CA 2.479 54.357 52.037 -0.265 0.000 0.620 190 A CB -0.715 18.233 19.000 -0.088 0.000 0.822 190 A HN 1.067 nan 8.150 nan 0.000 0.443 191 D N -1.826 118.489 120.400 -0.142 0.000 2.599 191 D HA 0.499 5.133 4.640 -0.010 0.000 0.249 191 D C -0.121 176.251 176.300 0.120 0.000 1.313 191 D CA 0.185 54.197 54.000 0.020 0.000 0.815 191 D CB -0.448 40.427 40.800 0.125 0.000 1.077 191 D HN 0.717 nan 8.370 nan 0.000 0.492 192 F N -2.761 117.168 119.950 -0.036 0.000 2.779 192 F HA 0.741 5.262 4.527 -0.011 0.000 0.316 192 F C -1.903 173.873 175.800 -0.039 0.000 1.164 192 F CA -1.656 56.323 58.000 -0.035 0.000 0.924 192 F CB 1.259 40.250 39.000 -0.015 0.000 1.348 192 F HN -0.094 nan 8.300 nan 0.000 0.467 193 L N 2.218 123.582 121.223 0.235 0.000 2.362 193 L HA 0.774 5.108 4.340 -0.010 0.000 0.271 193 L C -1.077 175.937 176.870 0.239 0.000 1.002 193 L CA -1.371 53.543 54.840 0.124 0.000 0.818 193 L CB 2.111 44.190 42.059 0.033 0.000 1.298 193 L HN 0.567 nan 8.230 nan 0.000 0.420 194 V N 1.076 121.099 119.914 0.182 0.000 2.398 194 V HA 0.587 4.701 4.120 -0.010 0.000 0.286 194 V C 0.266 176.398 176.094 0.063 0.000 1.026 194 V CA -0.347 62.038 62.300 0.142 0.000 0.868 194 V CB 1.636 33.554 31.823 0.158 0.000 0.982 194 V HN 0.929 nan 8.190 nan 0.000 0.443 195 T N 1.238 115.815 114.554 0.039 0.000 2.907 195 T HA 0.722 5.065 4.350 -0.010 0.000 0.290 195 T C -0.836 173.865 174.700 0.002 0.000 1.066 195 T CA -0.779 61.327 62.100 0.010 0.000 1.012 195 T CB 2.459 71.324 68.868 -0.005 0.000 1.184 195 T HN 0.685 nan 8.240 nan 0.000 0.522 196 E N 0.982 121.175 120.200 -0.012 0.000 2.210 196 E HA 0.531 4.875 4.350 -0.010 0.000 0.266 196 E C -1.053 175.530 176.600 -0.028 0.000 0.883 196 E CA -0.987 55.405 56.400 -0.014 0.000 0.761 196 E CB 2.001 31.694 29.700 -0.011 0.000 1.156 196 E HN 0.576 nan 8.360 nan 0.000 0.412 197 V N 5.084 124.984 119.914 -0.023 0.000 2.529 197 V HA -0.008 4.105 4.120 -0.010 0.000 0.292 197 V C 0.855 176.931 176.094 -0.030 0.000 1.028 197 V CA 0.608 62.890 62.300 -0.030 0.000 1.074 197 V CB 0.923 32.736 31.823 -0.017 0.000 0.958 197 V HN 0.819 nan 8.190 nan 0.000 0.481 198 E N 3.169 123.342 120.200 -0.046 0.000 2.110 198 E HA 0.115 4.459 4.350 -0.010 0.000 0.194 198 E C 0.012 176.601 176.600 -0.019 0.000 0.944 198 E CA 0.015 56.395 56.400 -0.034 0.000 0.899 198 E CB 0.164 29.835 29.700 -0.049 0.000 0.907 198 E HN 0.575 nan 8.360 nan 0.000 0.473 199 N N 1.317 120.002 118.700 -0.024 0.000 2.420 199 N HA 0.236 4.970 4.740 -0.010 0.000 0.249 199 N C -0.325 175.185 175.510 0.000 0.000 1.033 199 N CA 0.070 53.122 53.050 0.002 0.000 0.944 199 N CB 1.504 40.008 38.487 0.028 0.000 1.113 199 N HN 0.151 nan 8.380 nan 0.000 0.502 200 G N -0.054 108.750 108.800 0.007 0.000 2.557 200 G HA2 0.727 4.681 3.960 -0.010 0.000 0.292 200 G HA3 0.727 4.681 3.960 -0.010 0.000 0.292 200 G C 0.006 174.917 174.900 0.018 0.000 1.237 200 G CA -0.184 44.921 45.100 0.009 0.000 0.978 200 G HN 0.639 nan 8.290 nan 0.000 0.498 201 G N -1.621 107.190 108.800 0.018 0.000 2.313 201 G HA2 0.528 4.482 3.960 -0.010 0.000 0.296 201 G HA3 0.528 4.482 3.960 -0.010 0.000 0.296 201 G C -0.458 174.456 174.900 0.022 0.000 1.356 201 G CA 0.174 45.288 45.100 0.023 0.000 0.833 201 G HN 1.528 nan 8.290 nan 0.000 0.552 202 S N -0.862 114.852 115.700 0.024 0.000 2.523 202 S HA 0.596 5.060 4.470 -0.010 0.000 0.275 202 S C -0.285 174.332 174.600 0.028 0.000 1.281 202 S CA -0.420 57.794 58.200 0.023 0.000 1.050 202 S CB 1.399 64.612 63.200 0.021 0.000 0.937 202 S HN 1.632 nan 8.310 nan 0.000 0.492 203 L N 4.558 125.798 121.223 0.028 0.000 2.280 203 L HA 0.792 5.125 4.340 -0.010 0.000 0.287 203 L C 0.387 177.278 176.870 0.036 0.000 1.023 203 L CA 0.058 54.919 54.840 0.035 0.000 0.819 203 L CB 0.899 42.979 42.059 0.035 0.000 1.212 203 L HN 0.935 nan 8.230 nan 0.000 0.420 204 G N 2.745 111.569 108.800 0.040 0.000 2.641 204 G HA2 0.518 4.472 3.960 -0.010 0.000 0.239 204 G HA3 0.518 4.472 3.960 -0.010 0.000 0.239 204 G C -0.887 174.042 174.900 0.049 0.000 1.402 204 G CA -0.593 44.529 45.100 0.037 0.000 1.046 204 G HN 0.616 nan 8.290 nan 0.000 0.565 205 S N -0.467 115.261 115.700 0.046 0.000 2.565 205 S HA 0.427 4.891 4.470 -0.010 0.000 0.290 205 S C -0.265 174.382 174.600 0.078 0.000 1.150 205 S CA -0.595 57.640 58.200 0.060 0.000 1.058 205 S CB 1.400 64.624 63.200 0.040 0.000 1.032 205 S HN 0.557 nan 8.310 nan 0.000 0.510 206 K N 0.397 120.863 120.400 0.111 0.000 3.148 206 K HA -0.151 4.163 4.320 -0.010 0.000 0.267 206 K C -0.649 176.029 176.600 0.130 0.000 0.996 206 K CA 0.514 56.882 56.287 0.136 0.000 0.737 206 K CB -1.023 31.556 32.500 0.132 0.000 1.308 206 K HN 0.309 nan 8.250 nan 0.000 0.470 207 K N 0.477 120.944 120.400 0.112 0.000 2.118 207 K HA 0.254 4.568 4.320 -0.010 0.000 0.264 207 K C 0.906 177.568 176.600 0.103 0.000 1.000 207 K CA -0.072 56.277 56.287 0.105 0.000 0.929 207 K CB 1.019 33.572 32.500 0.088 0.000 1.021 207 K HN 0.319 nan 8.250 nan 0.000 0.463 208 G N 0.544 109.409 108.800 0.108 0.000 2.398 208 G HA2 0.318 4.272 3.960 -0.010 0.000 0.246 208 G HA3 0.318 4.272 3.960 -0.010 0.000 0.246 208 G C -0.540 174.412 174.900 0.087 0.000 1.289 208 G CA -0.384 44.776 45.100 0.099 0.000 0.869 208 G HN 0.228 nan 8.290 nan 0.000 0.543 209 V N 2.931 122.881 119.914 0.060 0.000 2.555 209 V HA 0.372 4.485 4.120 -0.010 0.000 0.302 209 V C -0.371 175.750 176.094 0.046 0.000 1.038 209 V CA -0.950 61.385 62.300 0.058 0.000 0.887 209 V CB 1.913 33.754 31.823 0.029 0.000 0.991 209 V HN 0.804 nan 8.190 nan 0.000 0.434 210 N N 3.699 122.460 118.700 0.101 0.000 2.272 210 N HA 0.707 5.440 4.740 -0.010 0.000 0.305 210 N C -1.107 174.479 175.510 0.127 0.000 1.103 210 N CA -0.624 52.477 53.050 0.085 0.000 0.791 210 N CB 2.189 40.731 38.487 0.092 0.000 1.356 210 N HN 0.539 nan 8.380 nan 0.000 0.486 211 L N 2.014 123.278 121.223 0.068 0.000 2.502 211 L HA 0.455 4.788 4.340 -0.010 0.000 0.247 211 L C -2.413 174.501 176.870 0.072 0.000 1.180 211 L CA -1.684 53.206 54.840 0.084 0.000 0.956 211 L CB 0.763 42.854 42.059 0.054 0.000 1.282 211 L HN 0.261 nan 8.230 nan 0.000 0.470 212 P HA 0.125 nan 4.420 nan 0.000 0.265 212 P C 1.033 178.358 177.300 0.042 0.000 1.193 212 P CA 0.706 63.843 63.100 0.061 0.000 0.765 212 P CB 1.057 32.800 31.700 0.072 0.000 0.823 213 G N 1.434 110.236 108.800 0.004 0.000 2.241 213 G HA2 -0.163 3.791 3.960 -0.010 0.000 0.244 213 G HA3 -0.163 3.791 3.960 -0.010 0.000 0.244 213 G C 0.357 175.253 174.900 -0.008 0.000 0.998 213 G CA 0.046 45.134 45.100 -0.020 0.000 0.621 213 G HN 0.871 nan 8.290 nan 0.000 0.519 214 A N 0.097 122.924 122.820 0.011 0.000 2.303 214 A HA 0.895 5.208 4.320 -0.010 0.000 0.317 214 A C 0.519 178.111 177.584 0.013 0.000 1.149 214 A CA 0.726 52.774 52.037 0.018 0.000 0.822 214 A CB 1.267 20.291 19.000 0.039 0.000 1.131 214 A HN 1.974 nan 8.150 nan 0.000 0.493 215 A N 2.433 125.264 122.820 0.018 0.000 2.621 215 A HA 0.525 4.839 4.320 -0.010 0.000 0.329 215 A C -0.019 177.578 177.584 0.021 0.000 1.458 215 A CA -0.365 51.680 52.037 0.014 0.000 1.052 215 A CB -0.590 18.419 19.000 0.016 0.000 1.142 215 A HN 0.871 nan 8.150 nan 0.000 0.523 216 V N 3.095 122.995 119.914 -0.023 0.000 2.540 216 V HA 0.006 4.120 4.120 -0.010 0.000 0.297 216 V C 0.839 176.904 176.094 -0.049 0.000 1.024 216 V CA 0.807 63.061 62.300 -0.077 0.000 1.105 216 V CB 0.670 32.322 31.823 -0.285 0.000 0.938 216 V HN 0.939 nan 8.190 nan 0.000 0.482 217 D N 3.947 124.379 120.400 0.053 0.000 2.463 217 D HA 0.122 4.756 4.640 -0.010 0.000 0.224 217 D C 0.291 176.614 176.300 0.038 0.000 1.174 217 D CA -0.328 53.704 54.000 0.054 0.000 0.829 217 D CB -0.037 40.817 40.800 0.089 0.000 0.993 217 D HN 0.422 nan 8.370 nan 0.000 0.497 218 L N 0.616 121.801 121.223 -0.063 0.000 2.483 218 L HA 0.221 4.554 4.340 -0.010 0.000 0.275 218 L C -1.722 175.124 176.870 -0.040 0.000 1.220 218 L CA -1.514 53.285 54.840 -0.068 0.000 0.833 218 L CB -0.178 41.758 42.059 -0.205 0.000 1.102 218 L HN -0.139 nan 8.230 nan 0.000 0.490 219 P HA 0.029 nan 4.420 nan 0.000 0.268 219 P C 0.050 177.351 177.300 0.001 0.000 1.205 219 P CA -0.125 62.977 63.100 0.003 0.000 0.771 219 P CB 0.882 32.592 31.700 0.016 0.000 0.858 220 A N 3.103 125.929 122.820 0.010 0.000 1.940 220 A HA -0.052 4.261 4.320 -0.010 0.000 0.219 220 A C 0.778 178.382 177.584 0.033 0.000 1.176 220 A CA 1.501 53.553 52.037 0.023 0.000 0.631 220 A CB -0.539 18.473 19.000 0.020 0.000 0.814 220 A HN 0.434 nan 8.150 nan 0.000 0.446 221 V N 1.249 121.180 119.914 0.029 0.000 2.357 221 V HA 0.353 4.467 4.120 -0.010 0.000 0.281 221 V C 0.249 176.362 176.094 0.033 0.000 1.015 221 V CA -0.319 62.001 62.300 0.033 0.000 0.827 221 V CB 0.839 32.680 31.823 0.030 0.000 1.018 221 V HN 0.539 nan 8.190 nan 0.000 0.432 222 S N 2.912 118.634 115.700 0.036 0.000 2.641 222 S HA 0.297 4.760 4.470 -0.010 0.000 0.261 222 S C 0.951 175.576 174.600 0.042 0.000 1.257 222 S CA -0.366 57.856 58.200 0.037 0.000 0.983 222 S CB 1.023 64.247 63.200 0.039 0.000 0.990 222 S HN 0.682 nan 8.310 nan 0.000 0.572 223 E N 0.493 120.719 120.200 0.042 0.000 2.110 223 E HA -0.192 4.152 4.350 -0.010 0.000 0.193 223 E C 1.979 178.612 176.600 0.054 0.000 0.988 223 E CA 1.192 57.619 56.400 0.044 0.000 0.804 223 E CB -0.189 29.535 29.700 0.040 0.000 0.745 223 E HN 0.737 nan 8.360 nan 0.000 0.458 224 K N 1.040 121.475 120.400 0.058 0.000 2.057 224 K HA -0.190 4.124 4.320 -0.010 0.000 0.207 224 K C 1.485 178.143 176.600 0.096 0.000 1.049 224 K CA 1.637 57.970 56.287 0.076 0.000 0.931 224 K CB 0.089 32.636 32.500 0.078 0.000 0.714 224 K HN -0.047 nan 8.250 nan 0.000 0.440 225 D N 1.040 121.484 120.400 0.074 0.000 2.144 225 D HA -0.147 4.486 4.640 -0.010 0.000 0.199 225 D C 1.968 178.296 176.300 0.048 0.000 0.984 225 D CA 1.076 55.111 54.000 0.057 0.000 0.834 225 D CB -0.109 40.719 40.800 0.046 0.000 0.955 225 D HN 0.318 nan 8.370 nan 0.000 0.465 226 I N 0.827 121.430 120.570 0.055 0.000 2.179 226 I HA -0.264 3.900 4.170 -0.010 0.000 0.242 226 I C 2.344 178.508 176.117 0.078 0.000 1.088 226 I CA 0.982 62.314 61.300 0.053 0.000 1.357 226 I CB -0.157 37.873 38.000 0.050 0.000 1.051 226 I HN -0.039 nan 8.210 nan 0.000 0.409 227 Q N 0.400 120.268 119.800 0.113 0.000 2.167 227 Q HA -0.179 4.155 4.340 -0.010 0.000 0.202 227 Q C 1.745 177.910 176.000 0.275 0.000 0.970 227 Q CA 1.357 57.275 55.803 0.192 0.000 0.855 227 Q CB -0.441 28.400 28.738 0.172 0.000 0.911 227 Q HN 0.511 nan 8.270 nan 0.000 0.438 228 D N 0.285 120.806 120.400 0.201 0.000 2.117 228 D HA -0.067 4.567 4.640 -0.010 0.000 0.198 228 D C 2.144 178.379 176.300 -0.108 0.000 0.982 228 D CA 0.586 54.619 54.000 0.055 0.000 0.828 228 D CB -0.143 40.631 40.800 -0.044 0.000 0.967 228 D HN 0.179 nan 8.370 nan 0.000 0.464 229 L N 0.719 121.904 121.223 -0.064 0.000 2.017 229 L HA -0.168 4.166 4.340 -0.010 0.000 0.208 229 L C 2.385 179.235 176.870 -0.034 0.000 1.073 229 L CA 1.039 55.833 54.840 -0.077 0.000 0.745 229 L CB -0.349 41.686 42.059 -0.039 0.000 0.894 229 L HN -0.070 nan 8.230 nan 0.000 0.432 230 K N -0.169 120.251 120.400 0.032 0.000 2.032 230 K HA -0.229 4.085 4.320 -0.010 0.000 0.209 230 K C 2.062 178.696 176.600 0.057 0.000 1.048 230 K CA 1.642 57.960 56.287 0.052 0.000 0.927 230 K CB -0.833 31.724 32.500 0.095 0.000 0.712 230 K HN 0.184 nan 8.250 nan 0.000 0.441 231 F N 1.639 121.548 119.950 -0.069 0.000 2.161 231 F HA -0.140 4.381 4.527 -0.011 0.000 0.300 231 F C 2.092 177.801 175.800 -0.152 0.000 1.089 231 F CA 1.742 59.660 58.000 -0.137 0.000 1.282 231 F CB -0.571 38.178 39.000 -0.418 0.000 1.010 231 F HN 0.074 nan 8.300 nan 0.000 0.485 232 G N -0.042 108.652 108.800 -0.178 0.000 2.421 232 G HA2 -0.208 3.746 3.960 -0.010 0.000 0.216 232 G HA3 -0.208 3.746 3.960 -0.010 0.000 0.216 232 G C 1.752 176.517 174.900 -0.226 0.000 1.171 232 G CA 1.170 46.115 45.100 -0.257 0.000 0.775 232 G HN 0.327 nan 8.290 nan 0.000 0.543 233 V N 0.628 120.453 119.914 -0.149 0.000 2.287 233 V HA -0.211 3.903 4.120 -0.010 0.000 0.248 233 V C 2.881 178.892 176.094 -0.137 0.000 1.053 233 V CA 2.342 64.576 62.300 -0.110 0.000 1.027 233 V CB -0.727 31.059 31.823 -0.060 0.000 0.646 233 V HN 0.530 nan 8.190 nan 0.000 0.447 234 E N -0.741 119.356 120.200 -0.172 0.000 2.110 234 E HA -0.230 4.114 4.350 -0.010 0.000 0.193 234 E C 2.068 178.517 176.600 -0.251 0.000 0.988 234 E CA 1.330 57.623 56.400 -0.178 0.000 0.804 234 E CB -0.271 29.338 29.700 -0.151 0.000 0.745 234 E HN 0.741 nan 8.360 nan 0.000 0.458 235 Q N -0.292 119.265 119.800 -0.405 0.000 2.403 235 Q HA 0.082 4.416 4.340 -0.010 0.000 0.203 235 Q C 0.421 176.301 176.000 -0.200 0.000 0.932 235 Q CA 0.882 56.464 55.803 -0.368 0.000 0.945 235 Q CB 0.140 28.533 28.738 -0.576 0.000 1.045 235 Q HN 0.496 nan 8.270 nan 0.000 0.511 236 D N 0.183 120.488 120.400 -0.159 0.000 2.746 236 D HA -0.145 4.489 4.640 -0.010 0.000 0.236 236 D C -0.180 176.070 176.300 -0.083 0.000 1.129 236 D CA 0.601 54.544 54.000 -0.095 0.000 0.691 236 D CB -1.326 39.436 40.800 -0.064 0.000 1.077 236 D HN 0.172 nan 8.370 nan 0.000 0.432 237 V N -2.724 117.124 119.914 -0.110 0.000 3.096 237 V HA 0.271 4.385 4.120 -0.010 0.000 0.306 237 V C 1.408 177.462 176.094 -0.066 0.000 1.088 237 V CA 0.428 62.672 62.300 -0.093 0.000 1.129 237 V CB 1.245 32.990 31.823 -0.131 0.000 1.014 237 V HN 0.040 nan 8.190 nan 0.000 0.486 238 D N 2.356 122.725 120.400 -0.052 0.000 2.271 238 D HA 0.160 4.794 4.640 -0.010 0.000 0.206 238 D C 0.673 176.962 176.300 -0.018 0.000 0.967 238 D CA 1.525 55.516 54.000 -0.015 0.000 0.867 238 D CB 0.432 41.242 40.800 0.017 0.000 0.960 238 D HN 0.828 nan 8.370 nan 0.000 0.509 239 M N -1.309 118.246 119.600 -0.074 0.000 2.578 239 M HA 0.494 4.967 4.480 -0.010 0.000 0.276 239 M C -1.814 174.382 176.300 -0.174 0.000 1.245 239 M CA -0.909 54.351 55.300 -0.067 0.000 0.871 239 M CB 2.944 35.554 32.600 0.017 0.000 1.722 239 M HN -0.427 nan 8.290 nan 0.000 0.473 240 V N 2.325 122.190 119.914 -0.082 0.000 2.540 240 V HA 0.556 4.670 4.120 -0.010 0.000 0.302 240 V C -1.339 174.830 176.094 0.125 0.000 1.035 240 V CA -0.380 61.861 62.300 -0.098 0.000 0.873 240 V CB 1.912 33.698 31.823 -0.061 0.000 0.992 240 V HN 0.669 nan 8.190 nan 0.000 0.428 241 F N 3.584 123.504 119.950 -0.051 0.000 2.334 241 F HA 0.640 5.161 4.527 -0.010 0.000 0.367 241 F C 0.688 176.452 175.800 -0.059 0.000 1.115 241 F CA -1.575 56.394 58.000 -0.052 0.000 1.116 241 F CB 0.990 39.965 39.000 -0.043 0.000 1.230 241 F HN 0.507 nan 8.300 nan 0.000 0.484 242 A N 2.845 125.735 122.820 0.117 0.000 2.269 242 A HA 0.535 4.848 4.320 -0.010 0.000 0.302 242 A C 0.405 177.991 177.584 0.004 0.000 1.266 242 A CA -0.373 51.691 52.037 0.044 0.000 0.894 242 A CB 0.039 19.054 19.000 0.025 0.000 1.147 242 A HN 0.590 nan 8.150 nan 0.000 0.537 243 S N 1.312 117.011 115.700 -0.002 0.000 2.564 243 S HA 0.394 4.858 4.470 -0.010 0.000 0.278 243 S C 0.020 174.618 174.600 -0.004 0.000 1.333 243 S CA 0.008 58.138 58.200 -0.116 0.000 1.048 243 S CB -0.388 62.761 63.200 -0.085 0.000 0.900 243 S HN 0.761 nan 8.310 nan 0.000 0.505 244 F N -0.196 119.750 119.950 -0.006 0.000 3.067 244 F HA -0.169 4.352 4.527 -0.010 0.000 0.279 244 F C 0.257 176.046 175.800 -0.019 0.000 0.945 244 F CA -0.280 57.710 58.000 -0.016 0.000 0.948 244 F CB -1.508 37.477 39.000 -0.026 0.000 0.898 244 F HN 0.385 nan 8.300 nan 0.000 0.746 245 I N 1.204 121.817 120.570 0.071 0.000 2.598 245 I HA -0.014 4.150 4.170 -0.010 0.000 0.284 245 I C 1.498 177.637 176.117 0.037 0.000 1.140 245 I CA 0.650 61.971 61.300 0.034 0.000 1.420 245 I CB 0.904 38.894 38.000 -0.017 0.000 1.387 245 I HN 0.356 nan 8.210 nan 0.000 0.553 246 R N 5.188 125.704 120.500 0.028 0.000 2.307 246 R HA 0.164 4.498 4.340 -0.010 0.000 0.200 246 R C -0.103 176.193 176.300 -0.007 0.000 0.893 246 R CA 0.229 56.344 56.100 0.025 0.000 1.042 246 R CB 0.537 30.857 30.300 0.033 0.000 1.059 246 R HN 0.648 nan 8.270 nan 0.000 0.530 247 K N -2.661 117.715 120.400 -0.040 0.000 2.711 247 K HA 0.415 4.729 4.320 -0.010 0.000 0.294 247 K C -0.193 176.326 176.600 -0.134 0.000 1.037 247 K CA -0.255 55.992 56.287 -0.068 0.000 0.858 247 K CB 0.804 33.279 32.500 -0.041 0.000 1.521 247 K HN -0.160 nan 8.250 nan 0.000 0.386 248 A N 1.016 123.729 122.820 -0.178 0.000 1.940 248 A HA -0.196 4.117 4.320 -0.010 0.000 0.219 248 A C 2.141 179.402 177.584 -0.538 0.000 1.176 248 A CA 2.538 54.365 52.037 -0.350 0.000 0.631 248 A CB -1.140 17.686 19.000 -0.290 0.000 0.814 248 A HN 0.872 nan 8.150 nan 0.000 0.446 249 S N 0.193 115.739 115.700 -0.258 0.000 2.399 249 S HA -0.195 4.268 4.470 -0.010 0.000 0.231 249 S C 1.363 175.914 174.600 -0.081 0.000 1.022 249 S CA 1.483 59.617 58.200 -0.110 0.000 0.983 249 S CB -0.534 62.675 63.200 0.014 0.000 0.803 249 S HN 0.506 nan 8.310 nan 0.000 0.480 250 D N 1.681 122.027 120.400 -0.090 0.000 2.117 250 D HA -0.045 4.589 4.640 -0.010 0.000 0.197 250 D C 2.103 178.370 176.300 -0.056 0.000 0.987 250 D CA 1.149 55.121 54.000 -0.046 0.000 0.829 250 D CB -0.610 40.170 40.800 -0.033 0.000 0.961 250 D HN 0.365 nan 8.370 nan 0.000 0.460 251 V N 0.600 120.434 119.914 -0.134 0.000 2.307 251 V HA -0.244 3.869 4.120 -0.010 0.000 0.245 251 V C 1.997 178.082 176.094 -0.014 0.000 1.045 251 V CA 1.709 63.945 62.300 -0.107 0.000 1.024 251 V CB -0.735 30.980 31.823 -0.179 0.000 0.651 251 V HN 0.353 nan 8.190 nan 0.000 0.449 252 H N 0.024 119.089 119.070 -0.009 0.000 2.387 252 H HA -0.171 4.379 4.556 -0.010 0.000 0.299 252 H C 2.410 177.738 175.328 -0.001 0.000 1.099 252 H CA 1.590 57.635 56.048 -0.006 0.000 1.315 252 H CB 0.113 29.872 29.762 -0.006 0.000 1.380 252 H HN 0.544 nan 8.280 nan 0.000 0.513 253 E N 0.376 120.644 120.200 0.113 0.000 2.072 253 E HA -0.123 4.221 4.350 -0.010 0.000 0.191 253 E C 2.399 179.027 176.600 0.048 0.000 0.985 253 E CA 1.096 57.536 56.400 0.067 0.000 0.801 253 E CB 0.070 29.798 29.700 0.046 0.000 0.750 253 E HN 0.215 nan 8.360 nan 0.000 0.452 254 V N 1.353 121.290 119.914 0.038 0.000 2.343 254 V HA -0.274 3.840 4.120 -0.010 0.000 0.247 254 V C 2.397 178.508 176.094 0.029 0.000 1.051 254 V CA 2.007 64.322 62.300 0.025 0.000 1.036 254 V CB -0.473 31.359 31.823 0.015 0.000 0.654 254 V HN 0.129 nan 8.190 nan 0.000 0.451 255 R N 1.219 121.748 120.500 0.048 0.000 2.081 255 R HA -0.147 4.187 4.340 -0.010 0.000 0.235 255 R C 2.325 178.645 176.300 0.034 0.000 1.131 255 R CA 2.311 58.439 56.100 0.047 0.000 0.960 255 R CB -0.664 29.684 30.300 0.080 0.000 0.856 255 R HN 0.474 nan 8.270 nan 0.000 0.436 256 K N -0.220 120.204 120.400 0.039 0.000 2.097 256 K HA 0.015 4.328 4.320 -0.010 0.000 0.205 256 K C 2.166 178.778 176.600 0.020 0.000 1.050 256 K CA 1.647 57.949 56.287 0.025 0.000 0.938 256 K CB -1.035 31.483 32.500 0.029 0.000 0.718 256 K HN 0.131 nan 8.250 nan 0.000 0.442 257 V N 1.301 121.228 119.914 0.023 0.000 2.343 257 V HA -0.195 3.918 4.120 -0.010 0.000 0.247 257 V C 2.539 178.639 176.094 0.011 0.000 1.051 257 V CA 1.692 64.003 62.300 0.018 0.000 1.036 257 V CB -0.395 31.439 31.823 0.019 0.000 0.654 257 V HN 0.508 nan 8.190 nan 0.000 0.451 258 L N -0.359 120.867 121.223 0.006 0.000 2.141 258 L HA 0.146 4.479 4.340 -0.010 0.000 0.209 258 L C 1.669 178.539 176.870 0.001 0.000 1.094 258 L CA 0.970 55.808 54.840 -0.003 0.000 0.763 258 L CB -1.102 40.953 42.059 -0.006 0.000 0.908 258 L HN 0.567 nan 8.230 nan 0.000 0.437 259 G N -0.106 108.697 108.800 0.006 0.000 2.598 259 G HA2 -0.445 3.509 3.960 -0.010 0.000 0.269 259 G HA3 -0.445 3.509 3.960 -0.010 0.000 0.269 259 G C 0.763 175.665 174.900 0.003 0.000 1.289 259 G CA 0.730 45.833 45.100 0.006 0.000 0.926 259 G HN 0.309 nan 8.290 nan 0.000 0.567 260 E N -1.014 119.188 120.200 0.002 0.000 2.072 260 E HA 0.081 4.424 4.350 -0.010 0.000 0.191 260 E C 2.927 179.527 176.600 0.000 0.000 0.985 260 E CA 3.165 59.566 56.400 0.001 0.000 0.801 260 E CB -1.010 28.691 29.700 0.001 0.000 0.750 260 E HN 1.866 nan 8.360 nan 0.000 0.452 261 K N 0.196 120.595 120.400 -0.002 0.000 2.097 261 K HA 0.172 4.486 4.320 -0.010 0.000 0.205 261 K C 2.346 178.941 176.600 -0.009 0.000 1.050 261 K CA 1.333 57.616 56.287 -0.006 0.000 0.938 261 K CB -0.804 31.692 32.500 -0.007 0.000 0.718 261 K HN 0.618 nan 8.250 nan 0.000 0.442 262 G N 1.407 110.201 108.800 -0.009 0.000 3.448 262 G HA2 0.118 4.071 3.960 -0.010 0.000 0.261 262 G HA3 0.118 4.071 3.960 -0.010 0.000 0.261 262 G C 1.179 176.077 174.900 -0.002 0.000 1.173 262 G CA 0.500 45.593 45.100 -0.012 0.000 0.835 262 G HN 0.703 nan 8.290 nan 0.000 0.534 263 K N -0.213 120.189 120.400 0.003 0.000 2.280 263 K HA -0.037 4.277 4.320 -0.010 0.000 0.202 263 K C 1.184 177.795 176.600 0.018 0.000 1.047 263 K CA 0.999 57.292 56.287 0.010 0.000 0.942 263 K CB -0.013 32.492 32.500 0.009 0.000 0.739 263 K HN 0.049 nan 8.250 nan 0.000 0.457 264 N N 0.764 119.474 118.700 0.018 0.000 2.280 264 N HA 0.165 4.898 4.740 -0.010 0.000 0.192 264 N C -0.059 175.471 175.510 0.033 0.000 1.109 264 N CA 0.131 53.199 53.050 0.030 0.000 0.855 264 N CB 0.249 38.753 38.487 0.028 0.000 0.974 264 N HN 0.233 nan 8.380 nan 0.000 0.482 265 I N 1.860 122.441 120.570 0.018 0.000 2.471 265 I HA 0.012 4.176 4.170 -0.010 0.000 0.286 265 I C 0.415 176.547 176.117 0.026 0.000 1.079 265 I CA -0.304 61.002 61.300 0.011 0.000 1.398 265 I CB 0.547 38.538 38.000 -0.015 0.000 1.403 265 I HN -0.333 nan 8.210 nan 0.000 0.530 266 K N 7.489 127.913 120.400 0.040 0.000 2.322 266 K HA 0.422 4.736 4.320 -0.010 0.000 0.283 266 K C -0.359 176.271 176.600 0.049 0.000 1.042 266 K CA -0.215 56.103 56.287 0.053 0.000 0.958 266 K CB 1.186 33.729 32.500 0.072 0.000 0.984 266 K HN 0.518 nan 8.250 nan 0.000 0.473 267 I N 4.737 125.332 120.570 0.042 0.000 2.307 267 I HA 0.149 4.312 4.170 -0.010 0.000 0.289 267 I C -0.051 176.092 176.117 0.043 0.000 1.021 267 I CA -0.687 60.638 61.300 0.042 0.000 1.224 267 I CB 0.706 38.720 38.000 0.023 0.000 1.376 267 I HN 0.191 nan 8.210 nan 0.000 0.470 268 I N 5.427 126.055 120.570 0.097 0.000 2.307 268 I HA 0.192 4.356 4.170 -0.010 0.000 0.289 268 I C 0.459 176.579 176.117 0.006 0.000 1.021 268 I CA -0.171 61.154 61.300 0.042 0.000 1.224 268 I CB 1.024 39.061 38.000 0.062 0.000 1.376 268 I HN 0.436 nan 8.210 nan 0.000 0.470 269 S N 6.711 122.383 115.700 -0.045 0.000 2.505 269 S HA 0.242 4.706 4.470 -0.010 0.000 0.276 269 S C 0.292 174.848 174.600 -0.073 0.000 1.274 269 S CA -0.557 57.611 58.200 -0.054 0.000 1.053 269 S CB 0.429 63.583 63.200 -0.077 0.000 0.919 269 S HN 0.359 nan 8.310 nan 0.000 0.490 270 K N 2.987 123.338 120.400 -0.082 0.000 2.276 270 K HA 0.303 4.617 4.320 -0.010 0.000 0.285 270 K C -0.547 175.994 176.600 -0.099 0.000 1.062 270 K CA -0.343 55.868 56.287 -0.126 0.000 0.918 270 K CB 0.494 32.885 32.500 -0.182 0.000 1.055 270 K HN 0.412 nan 8.250 nan 0.000 0.477 271 I N 4.230 124.760 120.570 -0.066 0.000 2.297 271 I HA 0.076 4.239 4.170 -0.010 0.000 0.291 271 I C 0.653 176.733 176.117 -0.061 0.000 1.033 271 I CA 0.186 61.474 61.300 -0.020 0.000 1.253 271 I CB 0.650 38.679 38.000 0.048 0.000 1.396 271 I HN 0.791 nan 8.210 nan 0.000 0.476 272 E N 4.340 124.516 120.200 -0.041 0.000 2.702 272 E HA 0.111 4.455 4.350 -0.010 0.000 0.225 272 E C -0.447 176.206 176.600 0.088 0.000 0.942 272 E CA -0.267 56.110 56.400 -0.038 0.000 1.210 272 E CB 0.606 30.174 29.700 -0.220 0.000 1.143 272 E HN 0.708 nan 8.360 nan 0.000 0.544 273 N N -0.688 118.071 118.700 0.098 0.000 2.774 273 N HA 0.053 4.787 4.740 -0.010 0.000 0.264 273 N C 0.384 175.946 175.510 0.086 0.000 1.415 273 N CA -0.741 52.380 53.050 0.117 0.000 0.815 273 N CB 0.491 39.073 38.487 0.159 0.000 1.514 273 N HN -0.172 nan 8.380 nan 0.000 0.523 274 H N -0.386 118.695 119.070 0.018 0.000 2.387 274 H HA -0.069 4.480 4.556 -0.011 0.000 0.299 274 H C 1.031 176.367 175.328 0.013 0.000 1.090 274 H CA 2.125 58.175 56.048 0.003 0.000 1.332 274 H CB 0.373 30.133 29.762 -0.003 0.000 1.386 274 H HN 0.833 nan 8.280 nan 0.000 0.516 275 E N -0.247 120.041 120.200 0.146 0.000 2.072 275 E HA -0.100 4.243 4.350 -0.010 0.000 0.191 275 E C 2.448 179.069 176.600 0.036 0.000 0.985 275 E CA 0.912 57.371 56.400 0.098 0.000 0.801 275 E CB -0.322 29.430 29.700 0.087 0.000 0.750 275 E HN 0.541 nan 8.360 nan 0.000 0.452 276 G N 0.556 109.380 108.800 0.040 0.000 2.440 276 G HA2 -0.258 3.696 3.960 -0.010 0.000 0.218 276 G HA3 -0.258 3.696 3.960 -0.010 0.000 0.218 276 G C 1.632 176.567 174.900 0.058 0.000 1.154 276 G CA 1.094 46.221 45.100 0.045 0.000 0.767 276 G HN 0.242 nan 8.290 nan 0.000 0.552 277 V N 0.716 120.611 119.914 -0.033 0.000 2.307 277 V HA -0.149 3.965 4.120 -0.010 0.000 0.245 277 V C 2.752 178.800 176.094 -0.078 0.000 1.045 277 V CA 2.131 64.375 62.300 -0.094 0.000 1.024 277 V CB -0.536 31.137 31.823 -0.249 0.000 0.651 277 V HN 0.436 nan 8.190 nan 0.000 0.449 278 R N 0.583 120.993 120.500 -0.150 0.000 2.091 278 R HA -0.143 4.191 4.340 -0.010 0.000 0.238 278 R C 1.951 178.256 176.300 0.010 0.000 1.136 278 R CA 1.662 57.715 56.100 -0.078 0.000 0.959 278 R CB -0.097 30.187 30.300 -0.026 0.000 0.856 278 R HN 0.423 nan 8.270 nan 0.000 0.437 279 R N -0.328 120.189 120.500 0.028 0.000 2.515 279 R HA 0.049 4.383 4.340 -0.010 0.000 0.294 279 R C 1.080 177.398 176.300 0.031 0.000 1.021 279 R CA -0.303 55.811 56.100 0.024 0.000 1.081 279 R CB -0.036 30.266 30.300 0.003 0.000 1.263 279 R HN 0.198 nan 8.270 nan 0.000 0.557 280 F N 2.209 122.118 119.950 -0.070 0.000 2.120 280 F HA -0.284 4.237 4.527 -0.009 0.000 0.300 280 F C 1.464 177.229 175.800 -0.059 0.000 1.095 280 F CA 1.878 59.835 58.000 -0.071 0.000 1.249 280 F CB 0.144 39.095 39.000 -0.083 0.000 0.995 280 F HN 0.025 nan 8.300 nan 0.000 0.480 281 D N 0.159 120.544 120.400 -0.026 0.000 2.117 281 D HA -0.218 4.416 4.640 -0.010 0.000 0.197 281 D C 2.193 178.385 176.300 -0.180 0.000 0.987 281 D CA 1.772 55.709 54.000 -0.105 0.000 0.829 281 D CB -0.552 40.254 40.800 0.009 0.000 0.961 281 D HN 0.693 nan 8.370 nan 0.000 0.460 282 E N 0.471 120.593 120.200 -0.129 0.000 2.150 282 E HA -0.108 4.236 4.350 -0.010 0.000 0.193 282 E C 2.179 178.668 176.600 -0.184 0.000 0.985 282 E CA 0.613 56.941 56.400 -0.120 0.000 0.814 282 E CB -0.390 29.265 29.700 -0.075 0.000 0.752 282 E HN 0.259 nan 8.360 nan 0.000 0.466 283 I N 0.653 121.074 120.570 -0.248 0.000 2.202 283 I HA -0.206 3.957 4.170 -0.010 0.000 0.242 283 I C 2.477 178.392 176.117 -0.337 0.000 1.091 283 I CA 0.575 61.708 61.300 -0.278 0.000 1.368 283 I CB -0.203 37.638 38.000 -0.266 0.000 1.058 283 I HN 0.175 nan 8.210 nan 0.000 0.410 284 L N 0.953 121.859 121.223 -0.528 0.000 2.012 284 L HA -0.235 4.098 4.340 -0.010 0.000 0.210 284 L C 2.505 179.232 176.870 -0.237 0.000 1.073 284 L CA 1.954 56.509 54.840 -0.476 0.000 0.748 284 L CB -0.884 40.776 42.059 -0.664 0.000 0.891 284 L HN 0.237 nan 8.230 nan 0.000 0.431 285 E N -0.084 120.004 120.200 -0.186 0.000 2.118 285 E HA -0.215 4.129 4.350 -0.010 0.000 0.195 285 E C 1.894 178.462 176.600 -0.054 0.000 0.992 285 E CA 1.400 57.745 56.400 -0.091 0.000 0.804 285 E CB -0.032 29.631 29.700 -0.061 0.000 0.741 285 E HN 0.613 nan 8.360 nan 0.000 0.458 286 A N 0.209 122.984 122.820 -0.076 0.000 2.072 286 A HA 0.094 4.407 4.320 -0.010 0.000 0.216 286 A C 1.448 179.015 177.584 -0.027 0.000 1.156 286 A CA 0.257 52.282 52.037 -0.021 0.000 0.701 286 A CB 0.146 19.072 19.000 -0.124 0.000 0.816 286 A HN 0.142 nan 8.150 nan 0.000 0.458 287 S N 0.061 115.715 115.700 -0.077 0.000 2.713 287 S HA 0.321 4.785 4.470 -0.010 0.000 0.283 287 S C -0.029 174.545 174.600 -0.043 0.000 1.161 287 S CA -0.520 57.641 58.200 -0.065 0.000 0.999 287 S CB 0.976 64.111 63.200 -0.108 0.000 1.039 287 S HN 0.380 nan 8.310 nan 0.000 0.548 288 D N 0.339 120.723 120.400 -0.026 0.000 2.354 288 D HA 0.290 4.924 4.640 -0.010 0.000 0.209 288 D C 0.797 177.060 176.300 -0.061 0.000 1.015 288 D CA 0.467 54.457 54.000 -0.016 0.000 0.867 288 D CB 0.486 41.296 40.800 0.016 0.000 0.933 288 D HN 0.630 nan 8.370 nan 0.000 0.520 289 G N -0.144 108.609 108.800 -0.079 0.000 2.342 289 G HA2 0.419 4.373 3.960 -0.010 0.000 0.297 289 G HA3 0.419 4.373 3.960 -0.010 0.000 0.297 289 G C -1.936 172.904 174.900 -0.100 0.000 1.313 289 G CA -0.630 44.404 45.100 -0.111 0.000 0.830 289 G HN -0.071 nan 8.290 nan 0.000 0.506 290 I N 0.527 121.036 120.570 -0.101 0.000 2.722 290 I HA 0.517 4.681 4.170 -0.010 0.000 0.295 290 I C -0.461 175.577 176.117 -0.131 0.000 1.161 290 I CA -0.646 60.612 61.300 -0.069 0.000 1.032 290 I CB 2.036 40.075 38.000 0.064 0.000 1.244 290 I HN 0.708 nan 8.210 nan 0.000 0.421 291 M N 5.718 125.221 119.600 -0.161 0.000 2.227 291 M HA 0.456 4.930 4.480 -0.010 0.000 0.335 291 M C -1.319 174.901 176.300 -0.134 0.000 1.053 291 M CA -0.686 54.485 55.300 -0.216 0.000 0.973 291 M CB 1.625 34.015 32.600 -0.351 0.000 1.623 291 M HN 0.279 nan 8.290 nan 0.000 0.434 292 V N 5.368 125.211 119.914 -0.120 0.000 2.381 292 V HA 0.222 4.336 4.120 -0.010 0.000 0.257 292 V C 0.604 176.633 176.094 -0.108 0.000 1.057 292 V CA -0.216 62.023 62.300 -0.101 0.000 1.013 292 V CB 0.020 31.785 31.823 -0.096 0.000 1.069 292 V HN 0.871 nan 8.190 nan 0.000 0.484 293 A N 5.998 128.750 122.820 -0.114 0.000 3.015 293 A HA 0.341 4.655 4.320 -0.010 0.000 0.293 293 A C 1.424 178.954 177.584 -0.090 0.000 1.572 293 A CA -0.428 51.536 52.037 -0.122 0.000 1.274 293 A CB -0.339 18.556 19.000 -0.174 0.000 1.156 293 A HN 0.846 nan 8.150 nan 0.000 0.562 294 R N 1.096 121.556 120.500 -0.067 0.000 2.189 294 R HA -0.105 4.229 4.340 -0.010 0.000 0.223 294 R C 2.188 178.470 176.300 -0.031 0.000 1.092 294 R CA 1.126 57.199 56.100 -0.045 0.000 0.989 294 R CB -0.028 30.253 30.300 -0.031 0.000 0.876 294 R HN 0.688 nan 8.270 nan 0.000 0.457 295 G N 1.600 110.382 108.800 -0.030 0.000 2.604 295 G HA2 -0.282 3.672 3.960 -0.010 0.000 0.216 295 G HA3 -0.282 3.672 3.960 -0.010 0.000 0.216 295 G C 0.995 175.894 174.900 -0.003 0.000 1.265 295 G CA 0.992 46.087 45.100 -0.009 0.000 0.804 295 G HN 0.196 nan 8.290 nan 0.000 0.579 296 D N 0.012 120.411 120.400 -0.002 0.000 2.144 296 D HA -0.086 4.548 4.640 -0.010 0.000 0.199 296 D C 2.497 178.812 176.300 0.025 0.000 0.984 296 D CA 0.730 54.758 54.000 0.047 0.000 0.834 296 D CB -0.111 40.754 40.800 0.108 0.000 0.955 296 D HN 0.153 nan 8.370 nan 0.000 0.465 297 L N 1.072 122.288 121.223 -0.011 0.000 2.042 297 L HA -0.063 4.270 4.340 -0.010 0.000 0.210 297 L C 2.108 178.961 176.870 -0.030 0.000 1.076 297 L CA 1.884 56.714 54.840 -0.017 0.000 0.749 297 L CB -0.849 41.184 42.059 -0.044 0.000 0.893 297 L HN -0.005 nan 8.230 nan 0.000 0.432 298 G N -1.608 107.170 108.800 -0.036 0.000 2.956 298 G HA2 0.016 3.970 3.960 -0.010 0.000 0.207 298 G HA3 0.016 3.970 3.960 -0.010 0.000 0.207 298 G C 1.300 176.146 174.900 -0.089 0.000 1.162 298 G CA 0.560 45.632 45.100 -0.046 0.000 0.796 298 G HN 0.497 nan 8.290 nan 0.000 0.527 299 I N -0.949 119.556 120.570 -0.108 0.000 3.565 299 I HA 0.116 4.280 4.170 -0.010 0.000 0.287 299 I C 2.142 178.111 176.117 -0.248 0.000 1.193 299 I CA 0.063 61.220 61.300 -0.237 0.000 1.402 299 I CB 0.180 38.079 38.000 -0.167 0.000 1.284 299 I HN -0.049 nan 8.210 nan 0.000 0.454 300 E N 1.898 122.042 120.200 -0.092 0.000 2.106 300 E HA -0.042 4.302 4.350 -0.010 0.000 0.192 300 E C 0.829 177.415 176.600 -0.023 0.000 0.984 300 E CA 1.023 57.405 56.400 -0.031 0.000 0.806 300 E CB 0.102 29.829 29.700 0.044 0.000 0.750 300 E HN 0.549 nan 8.360 nan 0.000 0.458 301 I N -2.578 117.975 120.570 -0.029 0.000 3.067 301 I HA 0.483 4.647 4.170 -0.010 0.000 0.312 301 I C -2.720 173.370 176.117 -0.045 0.000 1.073 301 I CA -3.079 58.216 61.300 -0.007 0.000 1.016 301 I CB 1.984 40.002 38.000 0.029 0.000 1.227 301 I HN -0.374 nan 8.210 nan 0.000 0.456 302 P HA 0.098 nan 4.420 nan 0.000 0.268 302 P C 0.364 177.656 177.300 -0.014 0.000 1.204 302 P CA 0.104 63.192 63.100 -0.021 0.000 0.768 302 P CB 1.143 32.845 31.700 0.003 0.000 0.842 303 A N 4.644 127.457 122.820 -0.012 0.000 1.986 303 A HA -0.220 4.094 4.320 -0.010 0.000 0.220 303 A C 1.756 179.370 177.584 0.050 0.000 1.171 303 A CA 1.614 53.655 52.037 0.007 0.000 0.640 303 A CB -0.891 18.115 19.000 0.009 0.000 0.811 303 A HN 0.669 nan 8.150 nan 0.000 0.451 304 E N 0.323 120.562 120.200 0.065 0.000 2.478 304 E HA -0.135 4.209 4.350 -0.010 0.000 0.198 304 E C 1.133 177.836 176.600 0.172 0.000 1.046 304 E CA 1.149 57.629 56.400 0.132 0.000 0.870 304 E CB -0.228 29.537 29.700 0.109 0.000 0.818 304 E HN 0.668 nan 8.360 nan 0.000 0.527 305 K N 0.522 120.942 120.400 0.032 0.000 2.353 305 K HA 0.148 4.462 4.320 -0.010 0.000 0.195 305 K C 1.902 178.377 176.600 -0.208 0.000 1.031 305 K CA 0.166 56.377 56.287 -0.127 0.000 1.079 305 K CB 0.647 33.087 32.500 -0.101 0.000 0.857 305 K HN -0.084 nan 8.250 nan 0.000 0.535 306 V N 1.946 121.824 119.914 -0.061 0.000 2.392 306 V HA -0.280 3.834 4.120 -0.010 0.000 0.249 306 V C 2.060 178.104 176.094 -0.084 0.000 1.059 306 V CA 1.969 64.231 62.300 -0.063 0.000 1.051 306 V CB -0.685 31.138 31.823 -0.001 0.000 0.658 306 V HN 0.366 nan 8.190 nan 0.000 0.455 307 F N -0.019 119.900 119.950 -0.050 0.000 2.216 307 F HA -0.098 4.425 4.527 -0.007 0.000 0.300 307 F C 1.906 177.666 175.800 -0.067 0.000 1.085 307 F CA 1.391 59.359 58.000 -0.053 0.000 1.326 307 F CB -0.977 37.999 39.000 -0.039 0.000 1.027 307 F HN 0.080 nan 8.300 nan 0.000 0.497 308 L N 0.882 121.471 121.223 -1.057 0.000 2.056 308 L HA -0.087 4.247 4.340 -0.010 0.000 0.207 308 L C 3.017 179.658 176.870 -0.382 0.000 1.078 308 L CA 1.187 55.574 54.840 -0.755 0.000 0.749 308 L CB -1.182 40.431 42.059 -0.744 0.000 0.901 308 L HN 0.335 nan 8.230 nan 0.000 0.433 309 A N -0.532 122.092 122.820 -0.327 0.000 1.898 309 A HA -0.261 4.053 4.320 -0.010 0.000 0.216 309 A C 2.278 179.711 177.584 -0.251 0.000 1.181 309 A CA 1.710 53.583 52.037 -0.274 0.000 0.620 309 A CB -0.569 18.294 19.000 -0.229 0.000 0.819 309 A HN 0.489 nan 8.150 nan 0.000 0.442 310 Q N -0.032 119.661 119.800 -0.179 0.000 2.030 310 Q HA -0.244 4.090 4.340 -0.010 0.000 0.204 310 Q C 1.949 177.872 176.000 -0.130 0.000 0.986 310 Q CA 2.155 57.880 55.803 -0.129 0.000 0.843 310 Q CB -0.165 28.542 28.738 -0.052 0.000 0.904 310 Q HN 0.670 nan 8.270 nan 0.000 0.420 311 K N -0.043 120.295 120.400 -0.103 0.000 2.097 311 K HA -0.128 4.186 4.320 -0.010 0.000 0.205 311 K C 2.194 178.710 176.600 -0.139 0.000 1.050 311 K CA 1.320 57.557 56.287 -0.084 0.000 0.938 311 K CB -0.233 32.253 32.500 -0.024 0.000 0.718 311 K HN 0.320 nan 8.250 nan 0.000 0.442 312 M N 0.829 120.308 119.600 -0.202 0.000 2.080 312 M HA -0.176 4.297 4.480 -0.010 0.000 0.260 312 M C 1.927 178.024 176.300 -0.338 0.000 1.068 312 M CA 1.858 57.008 55.300 -0.250 0.000 1.109 312 M CB -0.250 32.172 32.600 -0.296 0.000 1.342 312 M HN 0.211 nan 8.290 nan 0.000 0.405 313 M N -0.376 118.957 119.600 -0.445 0.000 2.132 313 M HA -0.167 4.306 4.480 -0.010 0.000 0.263 313 M C 2.130 178.311 176.300 -0.199 0.000 1.065 313 M CA 1.357 56.312 55.300 -0.575 0.000 1.122 313 M CB -0.433 31.831 32.600 -0.561 0.000 1.365 313 M HN 0.255 nan 8.290 nan 0.000 0.411 314 I N -0.107 120.377 120.570 -0.142 0.000 2.226 314 I HA -0.190 3.974 4.170 -0.010 0.000 0.245 314 I C 2.612 178.698 176.117 -0.051 0.000 1.100 314 I CA 1.420 62.677 61.300 -0.071 0.000 1.374 314 I CB -0.982 36.981 38.000 -0.062 0.000 1.057 314 I HN 0.356 nan 8.210 nan 0.000 0.413 315 G N 0.783 109.540 108.800 -0.071 0.000 2.446 315 G HA2 -0.228 3.726 3.960 -0.010 0.000 0.217 315 G HA3 -0.228 3.726 3.960 -0.010 0.000 0.217 315 G C 1.827 176.715 174.900 -0.021 0.000 1.168 315 G CA 0.488 45.558 45.100 -0.050 0.000 0.771 315 G HN 0.299 nan 8.290 nan 0.000 0.551 316 R N -0.674 119.820 120.500 -0.010 0.000 2.115 316 R HA -0.006 4.328 4.340 -0.010 0.000 0.226 316 R C 2.662 179.031 176.300 0.115 0.000 1.100 316 R CA 1.069 57.218 56.100 0.081 0.000 0.980 316 R CB -0.571 29.848 30.300 0.198 0.000 0.875 316 R HN 0.388 nan 8.270 nan 0.000 0.445 317 C N 0.651 120.019 119.300 0.114 0.000 2.446 317 C HA -0.040 4.414 4.460 -0.010 0.000 0.277 317 C C 2.191 177.191 174.990 0.016 0.000 1.275 317 C CA 0.669 59.729 59.018 0.070 0.000 1.727 317 C CB -1.188 26.585 27.740 0.054 0.000 2.010 317 C HN 0.570 nan 8.230 nan 0.000 0.486 318 N N 0.209 118.911 118.700 0.004 0.000 2.104 318 N HA -0.199 4.534 4.740 -0.010 0.000 0.190 318 N C 2.030 177.531 175.510 -0.014 0.000 1.024 318 N CA 0.986 54.032 53.050 -0.007 0.000 0.853 318 N CB -0.250 38.232 38.487 -0.007 0.000 1.008 318 N HN 0.508 nan 8.380 nan 0.000 0.424 319 R N 0.911 121.409 120.500 -0.004 0.000 2.096 319 R HA -0.043 4.291 4.340 -0.010 0.000 0.235 319 R C 1.772 178.066 176.300 -0.011 0.000 1.127 319 R CA 1.388 57.483 56.100 -0.007 0.000 0.968 319 R CB -0.047 30.256 30.300 0.005 0.000 0.861 319 R HN 0.160 nan 8.270 nan 0.000 0.440 320 A N -0.541 122.279 122.820 0.001 0.000 2.218 320 A HA 0.228 4.541 4.320 -0.010 0.000 0.209 320 A C 1.213 178.795 177.584 -0.005 0.000 1.168 320 A CA 0.613 52.650 52.037 -0.001 0.000 0.804 320 A CB -0.002 18.999 19.000 0.002 0.000 0.834 320 A HN 0.531 nan 8.150 nan 0.000 0.482 321 G N -0.239 108.553 108.800 -0.013 0.000 2.221 321 G HA2 -0.256 3.698 3.960 -0.010 0.000 0.265 321 G HA3 -0.256 3.698 3.960 -0.010 0.000 0.265 321 G C -0.026 174.902 174.900 0.048 0.000 1.041 321 G CA 0.702 45.806 45.100 0.006 0.000 0.807 321 G HN 0.580 nan 8.290 nan 0.000 0.502 322 K N 0.224 120.623 120.400 -0.003 0.000 2.259 322 K HA 0.496 4.810 4.320 -0.010 0.000 0.252 322 K C -2.579 173.930 176.600 -0.152 0.000 0.936 322 K CA -2.311 53.942 56.287 -0.058 0.000 0.810 322 K CB 2.184 34.652 32.500 -0.054 0.000 1.143 322 K HN -0.073 nan 8.250 nan 0.000 0.427 323 P HA -0.052 nan 4.420 nan 0.000 0.266 323 P C -1.073 176.103 177.300 -0.207 0.000 1.195 323 P CA -0.210 62.655 63.100 -0.391 0.000 0.768 323 P CB 0.616 31.954 31.700 -0.602 0.000 0.838 324 V N 5.199 125.019 119.914 -0.156 0.000 2.709 324 V HA 0.510 4.624 4.120 -0.010 0.000 0.308 324 V C -0.871 175.150 176.094 -0.122 0.000 1.062 324 V CA -0.873 61.361 62.300 -0.111 0.000 0.901 324 V CB 1.466 33.255 31.823 -0.056 0.000 1.003 324 V HN 0.286 nan 8.190 nan 0.000 0.425 325 I N 6.214 126.695 120.570 -0.149 0.000 2.404 325 I HA 0.441 4.605 4.170 -0.010 0.000 0.293 325 I C -0.159 175.881 176.117 -0.129 0.000 0.992 325 I CA -0.385 60.820 61.300 -0.158 0.000 1.149 325 I CB 1.596 39.434 38.000 -0.269 0.000 1.315 325 I HN 0.632 nan 8.210 nan 0.000 0.446 326 C N 6.423 125.669 119.300 -0.090 0.000 2.330 326 C HA 0.872 5.326 4.460 -0.010 0.000 0.344 326 C C 0.348 175.298 174.990 -0.067 0.000 1.273 326 C CA -0.072 58.904 59.018 -0.071 0.000 1.879 326 C CB -0.386 27.328 27.740 -0.043 0.000 2.376 326 C HN 0.880 nan 8.230 nan 0.000 0.534 327 A N 4.385 127.165 122.820 -0.068 0.000 2.498 327 A HA 0.907 5.220 4.320 -0.010 0.000 0.298 327 A C -0.224 177.340 177.584 -0.033 0.000 1.075 327 A CA -0.165 51.838 52.037 -0.056 0.000 0.714 327 A CB 1.122 20.069 19.000 -0.088 0.000 1.299 327 A HN 1.403 nan 8.150 nan 0.000 0.407 328 T N 1.426 115.973 114.554 -0.013 0.000 0.660 328 T HA -0.071 4.273 4.350 -0.010 0.000 0.762 328 T C 0.054 174.759 174.700 0.007 0.000 0.990 328 T CA 0.694 62.794 62.100 0.000 0.000 4.021 328 T CB -1.419 67.444 68.868 -0.009 0.000 2.273 328 T HN 1.558 nan 8.240 nan 0.000 0.396 329 Q N 0.039 119.850 119.800 0.018 0.000 2.465 329 Q HA -0.252 4.082 4.340 -0.010 0.000 0.248 329 Q C 1.642 177.653 176.000 0.017 0.000 0.819 329 Q CA 1.450 57.266 55.803 0.021 0.000 1.219 329 Q CB -1.131 27.619 28.738 0.019 0.000 1.472 329 Q HN 0.853 nan 8.270 nan 0.000 0.630 330 M N -0.421 119.188 119.600 0.016 0.000 2.108 330 M HA -0.148 4.326 4.480 -0.010 0.000 0.261 330 M C 1.207 177.517 176.300 0.016 0.000 1.066 330 M CA 1.646 56.954 55.300 0.014 0.000 1.107 330 M CB -0.023 32.585 32.600 0.013 0.000 1.356 330 M HN 0.265 nan 8.290 nan 0.000 0.406 331 L N -0.549 120.687 121.223 0.023 0.000 3.186 331 L HA 0.175 4.508 4.340 -0.010 0.000 0.292 331 L C 1.138 178.026 176.870 0.030 0.000 1.303 331 L CA -0.386 54.468 54.840 0.024 0.000 0.940 331 L CB 0.296 42.372 42.059 0.028 0.000 1.358 331 L HN 0.059 nan 8.230 nan 0.000 0.581 332 E N 1.406 121.623 120.200 0.028 0.000 2.097 332 E HA -0.238 4.106 4.350 -0.010 0.000 0.196 332 E C 2.156 178.779 176.600 0.038 0.000 1.000 332 E CA 2.144 58.564 56.400 0.034 0.000 0.804 332 E CB 0.192 29.910 29.700 0.030 0.000 0.740 332 E HN 0.516 nan 8.360 nan 0.000 0.454 333 S N -0.525 115.193 115.700 0.029 0.000 2.469 333 S HA -0.148 4.316 4.470 -0.010 0.000 0.238 333 S C 1.872 176.496 174.600 0.040 0.000 0.998 333 S CA 1.144 59.361 58.200 0.030 0.000 0.957 333 S CB -0.347 62.862 63.200 0.015 0.000 0.764 333 S HN 0.297 nan 8.310 nan 0.000 0.514 334 M N 0.628 120.254 119.600 0.042 0.000 2.686 334 M HA 0.209 4.683 4.480 -0.010 0.000 0.246 334 M C 1.500 177.884 176.300 0.141 0.000 1.096 334 M CA 0.563 55.900 55.300 0.062 0.000 1.076 334 M CB -0.542 32.085 32.600 0.044 0.000 1.504 334 M HN 0.343 nan 8.290 nan 0.000 0.524 335 I N 0.265 120.901 120.570 0.110 0.000 2.361 335 I HA -0.295 3.869 4.170 -0.010 0.000 0.251 335 I C 1.969 178.173 176.117 0.146 0.000 1.133 335 I CA 1.540 62.907 61.300 0.112 0.000 1.413 335 I CB -0.143 37.901 38.000 0.073 0.000 1.073 335 I HN 0.292 nan 8.210 nan 0.000 0.424 336 K N -0.393 120.099 120.400 0.154 0.000 2.402 336 K HA 0.231 4.545 4.320 -0.010 0.000 0.203 336 K C -0.016 176.731 176.600 0.245 0.000 1.077 336 K CA 0.074 56.464 56.287 0.171 0.000 1.051 336 K CB 0.844 33.402 32.500 0.097 0.000 0.907 336 K HN 0.083 nan 8.250 nan 0.000 0.554 337 K N 0.432 120.931 120.400 0.164 0.000 2.426 337 K HA 0.216 4.530 4.320 -0.010 0.000 0.251 337 K C -2.347 173.980 176.600 -0.455 0.000 0.941 337 K CA -1.970 54.282 56.287 -0.060 0.000 0.808 337 K CB 2.301 34.769 32.500 -0.054 0.000 1.265 337 K HN -0.289 nan 8.250 nan 0.000 0.432 338 P HA -0.048 nan 4.420 nan 0.000 0.233 338 P C -0.446 176.615 177.300 -0.397 0.000 1.167 338 P CA 0.716 63.187 63.100 -1.049 0.000 0.770 338 P CB 0.526 31.700 31.700 -0.876 0.000 0.837 339 R N 0.145 120.498 120.500 -0.246 0.000 2.744 339 R HA 0.513 4.847 4.340 -0.010 0.000 0.279 339 R C -2.721 173.532 176.300 -0.080 0.000 0.977 339 R CA -2.423 53.602 56.100 -0.126 0.000 0.906 339 R CB 0.840 31.083 30.300 -0.094 0.000 1.197 339 R HN -0.013 nan 8.270 nan 0.000 0.463 340 P HA 0.167 nan 4.420 nan 0.000 0.278 340 P C -0.084 177.203 177.300 -0.022 0.000 1.266 340 P CA -0.350 62.735 63.100 -0.025 0.000 0.807 340 P CB 0.407 32.100 31.700 -0.012 0.000 1.094 341 T N -1.402 113.145 114.554 -0.013 0.000 2.788 341 T HA 0.213 4.557 4.350 -0.010 0.000 0.287 341 T C 1.364 176.057 174.700 -0.011 0.000 1.007 341 T CA -0.587 61.507 62.100 -0.011 0.000 1.005 341 T CB 0.419 69.283 68.868 -0.006 0.000 1.012 341 T HN 0.161 nan 8.240 nan 0.000 0.530 342 R N 0.792 121.285 120.500 -0.012 0.000 2.148 342 R HA 0.077 4.410 4.340 -0.010 0.000 0.227 342 R C 2.612 178.904 176.300 -0.013 0.000 1.103 342 R CA 1.292 57.384 56.100 -0.013 0.000 0.983 342 R CB -1.733 28.558 30.300 -0.015 0.000 0.874 342 R HN 0.844 nan 8.270 nan 0.000 0.451 343 A N 1.314 124.127 122.820 -0.012 0.000 1.972 343 A HA -0.158 4.156 4.320 -0.010 0.000 0.219 343 A C 1.983 179.562 177.584 -0.008 0.000 1.169 343 A CA 1.319 53.349 52.037 -0.012 0.000 0.635 343 A CB -0.225 18.769 19.000 -0.010 0.000 0.810 343 A HN 0.340 nan 8.150 nan 0.000 0.446 344 E N -0.704 119.493 120.200 -0.005 0.000 2.072 344 E HA -0.032 4.311 4.350 -0.010 0.000 0.190 344 E C 2.161 178.760 176.600 -0.001 0.000 0.982 344 E CA 0.636 57.035 56.400 -0.001 0.000 0.803 344 E CB -0.343 29.358 29.700 0.002 0.000 0.755 344 E HN 0.584 nan 8.360 nan 0.000 0.453 345 G N 0.658 109.455 108.800 -0.005 0.000 2.440 345 G HA2 -0.331 3.623 3.960 -0.010 0.000 0.218 345 G HA3 -0.331 3.623 3.960 -0.010 0.000 0.218 345 G C 1.648 176.545 174.900 -0.005 0.000 1.154 345 G CA 1.081 46.179 45.100 -0.005 0.000 0.767 345 G HN 0.303 nan 8.290 nan 0.000 0.552 346 S N 0.325 116.020 115.700 -0.008 0.000 2.368 346 S HA -0.154 4.310 4.470 -0.010 0.000 0.224 346 S C 2.064 176.661 174.600 -0.005 0.000 1.029 346 S CA 1.927 60.122 58.200 -0.009 0.000 0.988 346 S CB -0.427 62.763 63.200 -0.016 0.000 0.838 346 S HN 0.401 nan 8.310 nan 0.000 0.462 347 D N 0.373 120.771 120.400 -0.004 0.000 2.097 347 D HA -0.090 4.544 4.640 -0.010 0.000 0.195 347 D C 1.902 178.205 176.300 0.004 0.000 0.989 347 D CA 1.560 55.560 54.000 -0.000 0.000 0.827 347 D CB -0.330 40.471 40.800 0.001 0.000 0.966 347 D HN 0.304 nan 8.370 nan 0.000 0.456 348 V N 0.716 120.632 119.914 0.004 0.000 2.343 348 V HA -0.204 3.910 4.120 -0.010 0.000 0.247 348 V C 2.574 178.672 176.094 0.008 0.000 1.051 348 V CA 1.793 64.097 62.300 0.007 0.000 1.036 348 V CB -0.982 30.846 31.823 0.009 0.000 0.654 348 V HN 0.347 nan 8.190 nan 0.000 0.451 349 A N 0.324 123.148 122.820 0.007 0.000 1.877 349 A HA -0.228 4.086 4.320 -0.010 0.000 0.216 349 A C 2.095 179.689 177.584 0.018 0.000 1.186 349 A CA 2.003 54.047 52.037 0.011 0.000 0.620 349 A CB -0.664 18.341 19.000 0.008 0.000 0.822 349 A HN 0.590 nan 8.150 nan 0.000 0.443 350 N N 0.232 118.941 118.700 0.015 0.000 2.244 350 N HA -0.078 4.655 4.740 -0.010 0.000 0.183 350 N C 1.884 177.404 175.510 0.018 0.000 1.016 350 N CA 1.269 54.331 53.050 0.020 0.000 0.866 350 N CB -0.380 38.115 38.487 0.013 0.000 0.980 350 N HN 0.485 nan 8.380 nan 0.000 0.430 351 A N 0.788 123.614 122.820 0.011 0.000 1.933 351 A HA -0.067 4.247 4.320 -0.010 0.000 0.218 351 A C 2.519 180.106 177.584 0.005 0.000 1.175 351 A CA 1.121 53.160 52.037 0.004 0.000 0.628 351 A CB -0.621 18.378 19.000 -0.002 0.000 0.814 351 A HN 0.091 nan 8.150 nan 0.000 0.444 352 V N 0.095 120.016 119.914 0.012 0.000 2.307 352 V HA -0.223 3.891 4.120 -0.010 0.000 0.245 352 V C 2.559 178.665 176.094 0.020 0.000 1.045 352 V CA 1.823 64.132 62.300 0.017 0.000 1.024 352 V CB -0.753 31.083 31.823 0.021 0.000 0.651 352 V HN 0.568 nan 8.190 nan 0.000 0.449 353 L N -0.158 121.083 121.223 0.029 0.000 2.042 353 L HA -0.224 4.109 4.340 -0.010 0.000 0.210 353 L C 2.404 179.286 176.870 0.020 0.000 1.076 353 L CA 1.635 56.499 54.840 0.040 0.000 0.749 353 L CB -0.856 41.245 42.059 0.070 0.000 0.893 353 L HN 0.344 nan 8.230 nan 0.000 0.432 354 D N 0.012 120.419 120.400 0.012 0.000 2.158 354 D HA -0.151 4.483 4.640 -0.010 0.000 0.197 354 D C 1.679 177.970 176.300 -0.014 0.000 0.995 354 D CA 1.781 55.779 54.000 -0.005 0.000 0.846 354 D CB -0.082 40.715 40.800 -0.006 0.000 0.941 354 D HN 0.499 nan 8.370 nan 0.000 0.456 355 G N -1.067 107.729 108.800 -0.007 0.000 2.234 355 G HA2 -0.021 3.933 3.960 -0.010 0.000 0.153 355 G HA3 -0.021 3.933 3.960 -0.010 0.000 0.153 355 G C 0.289 175.184 174.900 -0.007 0.000 1.013 355 G CA 0.134 45.231 45.100 -0.005 0.000 0.712 355 G HN 0.545 nan 8.290 nan 0.000 0.491 356 A N 0.652 123.465 122.820 -0.012 0.000 2.524 356 A HA 0.477 4.790 4.320 -0.010 0.000 0.250 356 A C 1.265 178.839 177.584 -0.015 0.000 1.078 356 A CA 0.943 52.966 52.037 -0.023 0.000 0.761 356 A CB 0.211 19.195 19.000 -0.026 0.000 1.012 356 A HN 0.276 nan 8.150 nan 0.000 0.500 357 D N 0.971 121.350 120.400 -0.035 0.000 2.117 357 D HA -0.057 4.576 4.640 -0.010 0.000 0.198 357 D C 0.274 176.567 176.300 -0.011 0.000 0.982 357 D CA 1.397 55.380 54.000 -0.027 0.000 0.828 357 D CB 0.101 40.845 40.800 -0.093 0.000 0.967 357 D HN 0.582 nan 8.370 nan 0.000 0.464 358 C N 0.331 119.611 119.300 -0.033 0.000 2.889 358 C HA 0.657 5.111 4.460 -0.010 0.000 0.307 358 C C -0.007 174.969 174.990 -0.024 0.000 1.251 358 C CA -1.045 57.964 59.018 -0.015 0.000 1.593 358 C CB 2.015 29.742 27.740 -0.020 0.000 2.104 358 C HN 0.191 nan 8.230 nan 0.000 0.476 359 I N -0.124 120.443 120.570 -0.006 0.000 2.846 359 I HA 0.820 4.984 4.170 -0.010 0.000 0.307 359 I C -0.912 175.206 176.117 0.002 0.000 1.053 359 I CA -0.840 60.456 61.300 -0.007 0.000 1.050 359 I CB 1.838 39.842 38.000 0.006 0.000 1.239 359 I HN 0.712 nan 8.210 nan 0.000 0.439 360 M N 4.130 123.730 119.600 0.000 0.000 2.572 360 M HA 0.649 5.123 4.480 -0.010 0.000 0.299 360 M C -2.096 174.221 176.300 0.028 0.000 1.205 360 M CA -0.697 54.613 55.300 0.017 0.000 0.876 360 M CB 2.790 35.389 32.600 -0.000 0.000 1.728 360 M HN 0.638 nan 8.290 nan 0.000 0.458 361 L N 1.597 122.848 121.223 0.045 0.000 2.386 361 L HA 0.551 4.885 4.340 -0.010 0.000 0.271 361 L C -0.340 176.567 176.870 0.062 0.000 0.993 361 L CA -0.291 54.578 54.840 0.050 0.000 0.819 361 L CB 2.279 44.369 42.059 0.052 0.000 1.294 361 L HN 0.795 nan 8.230 nan 0.000 0.414 362 S N 0.905 116.641 115.700 0.061 0.000 3.064 362 S HA 0.167 4.631 4.470 -0.010 0.000 0.170 362 S C 1.561 176.205 174.600 0.073 0.000 0.713 362 S CA 0.425 58.669 58.200 0.072 0.000 0.891 362 S CB -0.164 63.077 63.200 0.067 0.000 0.772 362 S HN 0.870 nan 8.310 nan 0.000 0.701 363 G N 1.280 110.120 108.800 0.067 0.000 2.462 363 G HA2 -0.192 3.762 3.960 -0.010 0.000 0.220 363 G HA3 -0.192 3.762 3.960 -0.010 0.000 0.220 363 G C 1.004 175.941 174.900 0.061 0.000 1.121 363 G CA 1.125 46.263 45.100 0.063 0.000 0.758 363 G HN 0.535 nan 8.290 nan 0.000 0.559 364 E N 0.046 120.284 120.200 0.063 0.000 2.171 364 E HA -0.115 4.228 4.350 -0.010 0.000 0.197 364 E C 2.711 179.353 176.600 0.070 0.000 0.997 364 E CA 1.866 58.307 56.400 0.069 0.000 0.810 364 E CB -0.178 29.560 29.700 0.064 0.000 0.738 364 E HN 0.631 nan 8.360 nan 0.000 0.467 365 T N -3.229 111.364 114.554 0.065 0.000 2.978 365 T HA 0.383 4.726 4.350 -0.010 0.000 0.248 365 T C 1.965 176.701 174.700 0.060 0.000 1.018 365 T CA 0.200 62.337 62.100 0.061 0.000 1.026 365 T CB 0.109 69.013 68.868 0.059 0.000 1.032 365 T HN 0.131 nan 8.240 nan 0.000 0.485 366 A N 3.123 125.984 122.820 0.068 0.000 1.898 366 A HA 0.076 4.389 4.320 -0.010 0.000 0.216 366 A C 2.148 179.768 177.584 0.060 0.000 1.181 366 A CA 1.638 53.720 52.037 0.076 0.000 0.620 366 A CB -0.350 18.704 19.000 0.090 0.000 0.819 366 A HN 0.731 nan 8.150 nan 0.000 0.442 367 K N -2.112 118.316 120.400 0.048 0.000 2.585 367 K HA 0.261 4.575 4.320 -0.010 0.000 0.210 367 K C 0.693 177.305 176.600 0.020 0.000 1.294 367 K CA 0.313 56.618 56.287 0.030 0.000 1.025 367 K CB -0.148 32.366 32.500 0.024 0.000 1.076 367 K HN 0.242 nan 8.250 nan 0.000 0.613 368 G N 0.843 109.662 108.800 0.031 0.000 2.616 368 G HA2 0.085 4.039 3.960 -0.010 0.000 0.268 368 G HA3 0.085 4.039 3.960 -0.010 0.000 0.268 368 G C -0.203 174.688 174.900 -0.015 0.000 1.213 368 G CA -0.312 44.807 45.100 0.033 0.000 0.926 368 G HN 0.131 nan 8.290 nan 0.000 0.523 369 D N -1.143 119.224 120.400 -0.055 0.000 2.349 369 D HA 0.040 4.674 4.640 -0.010 0.000 0.215 369 D C -0.221 175.747 176.300 -0.553 0.000 1.016 369 D CA 0.921 54.742 54.000 -0.297 0.000 0.870 369 D CB 0.297 40.865 40.800 -0.387 0.000 0.917 369 D HN 0.391 nan 8.370 nan 0.000 0.524 370 Y N -0.271 120.042 120.300 0.020 0.000 2.501 370 Y HA 0.211 4.755 4.550 -0.010 0.000 0.331 370 Y C -1.703 174.211 175.900 0.022 0.000 0.950 370 Y CA -1.556 56.556 58.100 0.020 0.000 1.120 370 Y CB 1.283 39.754 38.460 0.019 0.000 1.154 370 Y HN -0.112 nan 8.280 nan 0.000 0.630 371 P HA -0.159 nan 4.420 nan 0.000 0.217 371 P C 1.390 178.739 177.300 0.082 0.000 1.150 371 P CA 1.405 64.554 63.100 0.083 0.000 0.832 371 P CB 0.664 32.394 31.700 0.050 0.000 0.787 372 L N -0.615 120.658 121.223 0.083 0.000 2.109 372 L HA -0.127 4.206 4.340 -0.010 0.000 0.207 372 L C 2.561 179.478 176.870 0.077 0.000 1.086 372 L CA 1.532 56.413 54.840 0.069 0.000 0.760 372 L CB -0.950 41.146 42.059 0.063 0.000 0.910 372 L HN -0.067 nan 8.230 nan 0.000 0.437 373 E N 0.461 120.728 120.200 0.112 0.000 2.072 373 E HA -0.143 4.201 4.350 -0.010 0.000 0.191 373 E C 2.283 178.924 176.600 0.067 0.000 0.985 373 E CA 1.244 57.696 56.400 0.086 0.000 0.801 373 E CB -0.307 29.442 29.700 0.083 0.000 0.750 373 E HN 0.410 nan 8.360 nan 0.000 0.452 374 A N 0.555 123.425 122.820 0.084 0.000 1.883 374 A HA -0.201 4.112 4.320 -0.010 0.000 0.217 374 A C 2.482 180.101 177.584 0.059 0.000 1.186 374 A CA 1.717 53.794 52.037 0.067 0.000 0.624 374 A CB -0.909 18.137 19.000 0.076 0.000 0.822 374 A HN 0.156 nan 8.150 nan 0.000 0.444 375 V N -0.002 119.947 119.914 0.058 0.000 2.343 375 V HA -0.290 3.824 4.120 -0.010 0.000 0.247 375 V C 2.648 178.783 176.094 0.068 0.000 1.051 375 V CA 2.343 64.674 62.300 0.052 0.000 1.036 375 V CB -0.880 30.962 31.823 0.032 0.000 0.654 375 V HN 0.547 nan 8.190 nan 0.000 0.451 376 R N -0.701 119.837 120.500 0.063 0.000 2.081 376 R HA -0.176 4.158 4.340 -0.010 0.000 0.235 376 R C 2.244 178.612 176.300 0.113 0.000 1.131 376 R CA 1.816 57.968 56.100 0.085 0.000 0.960 376 R CB -0.479 29.857 30.300 0.059 0.000 0.856 376 R HN 0.394 nan 8.270 nan 0.000 0.436 377 M N 1.125 120.769 119.600 0.073 0.000 2.159 377 M HA -0.153 4.321 4.480 -0.010 0.000 0.263 377 M C 1.882 178.215 176.300 0.056 0.000 1.063 377 M CA 1.732 57.064 55.300 0.054 0.000 1.110 377 M CB -0.069 32.549 32.600 0.030 0.000 1.374 377 M HN 0.057 nan 8.290 nan 0.000 0.411 378 Q N -1.559 118.282 119.800 0.068 0.000 2.079 378 Q HA -0.232 4.102 4.340 -0.010 0.000 0.200 378 Q C 2.120 178.168 176.000 0.080 0.000 0.974 378 Q CA 1.875 57.715 55.803 0.062 0.000 0.840 378 Q CB -0.436 28.337 28.738 0.058 0.000 0.898 378 Q HN 0.746 nan 8.270 nan 0.000 0.430 379 H N 0.722 119.805 119.070 0.020 0.000 2.319 379 H HA -0.101 4.450 4.556 -0.010 0.000 0.299 379 H C 1.882 177.226 175.328 0.026 0.000 1.092 379 H CA 1.607 57.671 56.048 0.026 0.000 1.302 379 H CB -0.188 29.590 29.762 0.026 0.000 1.373 379 H HN 0.103 nan 8.280 nan 0.000 0.497 380 L N -0.312 120.900 121.223 -0.019 0.000 2.017 380 L HA -0.152 4.181 4.340 -0.010 0.000 0.208 380 L C 2.568 179.389 176.870 -0.081 0.000 1.073 380 L CA 1.506 56.300 54.840 -0.076 0.000 0.745 380 L CB -0.382 41.690 42.059 0.022 0.000 0.894 380 L HN 0.352 nan 8.230 nan 0.000 0.432 381 I N -0.265 120.285 120.570 -0.035 0.000 2.252 381 I HA -0.256 3.908 4.170 -0.010 0.000 0.245 381 I C 2.807 178.903 176.117 -0.034 0.000 1.102 381 I CA 1.089 62.374 61.300 -0.024 0.000 1.385 381 I CB -0.478 37.519 38.000 -0.005 0.000 1.064 381 I HN 0.188 nan 8.210 nan 0.000 0.414 382 A N 0.819 123.614 122.820 -0.042 0.000 1.877 382 A HA -0.257 4.057 4.320 -0.010 0.000 0.216 382 A C 2.436 179.989 177.584 -0.052 0.000 1.186 382 A CA 1.885 53.903 52.037 -0.031 0.000 0.620 382 A CB -0.674 18.317 19.000 -0.015 0.000 0.822 382 A HN 0.328 nan 8.150 nan 0.000 0.443 383 R N -0.430 119.994 120.500 -0.127 0.000 2.083 383 R HA -0.158 4.176 4.340 -0.010 0.000 0.237 383 R C 2.068 178.336 176.300 -0.053 0.000 1.137 383 R CA 1.705 57.732 56.100 -0.121 0.000 0.951 383 R CB -0.215 29.943 30.300 -0.237 0.000 0.851 383 R HN 0.535 nan 8.270 nan 0.000 0.434 384 E N 0.065 120.236 120.200 -0.049 0.000 2.077 384 E HA -0.191 4.153 4.350 -0.010 0.000 0.193 384 E C 1.879 178.485 176.600 0.011 0.000 0.989 384 E CA 1.379 57.770 56.400 -0.015 0.000 0.800 384 E CB -0.223 29.466 29.700 -0.018 0.000 0.746 384 E HN 0.484 nan 8.360 nan 0.000 0.452 385 A N 1.313 124.139 122.820 0.010 0.000 1.930 385 A HA -0.179 4.134 4.320 -0.010 0.000 0.217 385 A C 2.010 179.629 177.584 0.058 0.000 1.175 385 A CA 1.329 53.386 52.037 0.032 0.000 0.627 385 A CB -0.393 18.621 19.000 0.024 0.000 0.815 385 A HN 0.182 nan 8.150 nan 0.000 0.443 386 E N -0.117 120.115 120.200 0.054 0.000 2.110 386 E HA -0.114 4.230 4.350 -0.010 0.000 0.193 386 E C 2.198 178.897 176.600 0.164 0.000 0.988 386 E CA 1.013 57.468 56.400 0.093 0.000 0.804 386 E CB -0.260 29.483 29.700 0.071 0.000 0.745 386 E HN 0.631 nan 8.360 nan 0.000 0.458 387 A N 1.102 123.999 122.820 0.128 0.000 1.969 387 A HA 0.013 4.326 4.320 -0.010 0.000 0.218 387 A C 2.269 179.976 177.584 0.205 0.000 1.169 387 A CA 1.324 53.458 52.037 0.163 0.000 0.635 387 A CB -0.336 18.717 19.000 0.088 0.000 0.810 387 A HN 0.269 nan 8.150 nan 0.000 0.445 388 A N -0.612 122.300 122.820 0.153 0.000 2.206 388 A HA 0.311 4.625 4.320 -0.010 0.000 0.211 388 A C 0.886 178.651 177.584 0.300 0.000 1.158 388 A CA -0.161 51.981 52.037 0.175 0.000 0.761 388 A CB -0.518 18.535 19.000 0.087 0.000 0.801 388 A HN 0.474 nan 8.150 nan 0.000 0.473 389 I N -0.411 120.269 120.570 0.183 0.000 2.752 389 I HA -0.104 4.060 4.170 -0.010 0.000 0.287 389 I C 0.376 176.513 176.117 0.032 0.000 1.188 389 I CA 0.042 61.353 61.300 0.020 0.000 1.427 389 I CB 0.369 38.183 38.000 -0.309 0.000 1.365 389 I HN 0.327 nan 8.210 nan 0.000 0.585 390 Y N 6.363 126.509 120.300 -0.257 0.000 2.724 390 Y HA 0.155 4.702 4.550 -0.005 0.000 0.332 390 Y C 1.076 176.849 175.900 -0.212 0.000 1.276 390 Y CA -0.706 57.134 58.100 -0.433 0.000 1.597 390 Y CB -0.698 37.468 38.460 -0.490 0.000 1.584 390 Y HN 0.506 nan 8.280 nan 0.000 0.478 391 H N 1.509 120.548 119.070 -0.051 0.000 2.387 391 H HA -0.191 4.359 4.556 -0.010 0.000 0.299 391 H C 1.995 177.101 175.328 -0.369 0.000 1.099 391 H CA 1.957 57.925 56.048 -0.133 0.000 1.315 391 H CB 0.056 29.793 29.762 -0.042 0.000 1.380 391 H HN 0.567 nan 8.280 nan 0.000 0.513 392 L N 0.846 121.835 121.223 -0.390 0.000 1.997 392 L HA -0.307 4.027 4.340 -0.010 0.000 0.216 392 L C 2.419 178.996 176.870 -0.489 0.000 1.074 392 L CA 2.104 56.657 54.840 -0.479 0.000 0.763 392 L CB -0.703 41.059 42.059 -0.495 0.000 0.890 392 L HN 0.340 nan 8.230 nan 0.000 0.434 393 Q N -1.424 117.896 119.800 -0.800 0.000 2.046 393 Q HA -0.217 4.117 4.340 -0.010 0.000 0.200 393 Q C 2.255 178.120 176.000 -0.224 0.000 0.975 393 Q CA 1.850 57.380 55.803 -0.455 0.000 0.836 393 Q CB -0.329 28.171 28.738 -0.398 0.000 0.896 393 Q HN 0.494 nan 8.270 nan 0.000 0.428 394 L N 0.237 121.351 121.223 -0.182 0.000 1.990 394 L HA -0.169 4.165 4.340 -0.010 0.000 0.213 394 L C 2.068 178.974 176.870 0.060 0.000 1.072 394 L CA 1.964 56.776 54.840 -0.045 0.000 0.755 394 L CB -0.906 41.140 42.059 -0.021 0.000 0.889 394 L HN 0.432 nan 8.230 nan 0.000 0.432 395 F N 0.140 120.047 119.950 -0.072 0.000 2.134 395 F HA -0.216 4.304 4.527 -0.011 0.000 0.299 395 F C 2.352 178.139 175.800 -0.022 0.000 1.097 395 F CA 1.716 59.720 58.000 0.006 0.000 1.264 395 F CB -0.032 38.929 39.000 -0.066 0.000 1.001 395 F HN 0.217 nan 8.300 nan 0.000 0.479 396 E N 0.181 120.284 120.200 -0.160 0.000 2.070 396 E HA -0.271 4.072 4.350 -0.010 0.000 0.197 396 E C 2.059 178.545 176.600 -0.190 0.000 1.004 396 E CA 1.932 58.200 56.400 -0.221 0.000 0.805 396 E CB -0.257 29.354 29.700 -0.149 0.000 0.744 396 E HN 0.599 nan 8.360 nan 0.000 0.451 397 E N 0.525 120.650 120.200 -0.126 0.000 2.072 397 E HA -0.156 4.187 4.350 -0.010 0.000 0.191 397 E C 2.305 178.864 176.600 -0.068 0.000 0.985 397 E CA 0.642 56.990 56.400 -0.087 0.000 0.801 397 E CB -0.088 29.571 29.700 -0.069 0.000 0.750 397 E HN 0.240 nan 8.360 nan 0.000 0.452 398 L N 0.737 121.933 121.223 -0.044 0.000 2.042 398 L HA -0.205 4.128 4.340 -0.010 0.000 0.210 398 L C 2.696 179.578 176.870 0.019 0.000 1.076 398 L CA 1.100 55.954 54.840 0.023 0.000 0.749 398 L CB -0.408 41.738 42.059 0.146 0.000 0.893 398 L HN 0.101 nan 8.230 nan 0.000 0.432 399 R N -0.004 120.401 120.500 -0.159 0.000 2.103 399 R HA -0.209 4.125 4.340 -0.010 0.000 0.234 399 R C 2.463 178.710 176.300 -0.089 0.000 1.132 399 R CA 1.920 57.897 56.100 -0.204 0.000 0.925 399 R CB -0.395 29.668 30.300 -0.396 0.000 0.842 399 R HN 0.342 nan 8.270 nan 0.000 0.430 400 R N 0.363 120.804 120.500 -0.098 0.000 2.091 400 R HA -0.115 4.219 4.340 -0.010 0.000 0.238 400 R C 2.293 178.575 176.300 -0.030 0.000 1.136 400 R CA 1.288 57.352 56.100 -0.061 0.000 0.959 400 R CB -0.300 29.962 30.300 -0.062 0.000 0.856 400 R HN 0.281 nan 8.270 nan 0.000 0.437 401 L N 0.320 121.531 121.223 -0.021 0.000 2.492 401 L HA 0.136 4.470 4.340 -0.010 0.000 0.223 401 L C 0.870 177.748 176.870 0.013 0.000 1.132 401 L CA -0.373 54.463 54.840 -0.007 0.000 0.850 401 L CB -0.172 41.881 42.059 -0.011 0.000 0.966 401 L HN 0.073 nan 8.230 nan 0.000 0.454 402 A N 1.136 123.978 122.820 0.036 0.000 2.409 402 A HA 0.410 4.724 4.320 -0.010 0.000 0.267 402 A C -2.104 175.513 177.584 0.054 0.000 1.127 402 A CA -1.066 51.016 52.037 0.074 0.000 0.795 402 A CB -0.449 18.662 19.000 0.185 0.000 1.061 402 A HN -0.026 nan 8.150 nan 0.000 0.502 403 P HA 0.234 nan 4.420 nan 0.000 0.263 403 P C 0.089 177.415 177.300 0.043 0.000 1.195 403 P CA 0.333 63.456 63.100 0.037 0.000 0.762 403 P CB 0.301 32.023 31.700 0.035 0.000 0.799 404 I N 2.682 123.268 120.570 0.028 0.000 2.406 404 I HA 0.360 4.523 4.170 -0.010 0.000 0.293 404 I C 1.023 177.155 176.117 0.026 0.000 1.101 404 I CA 0.115 61.430 61.300 0.025 0.000 1.334 404 I CB -0.929 37.078 38.000 0.012 0.000 1.421 404 I HN 0.512 nan 8.210 nan 0.000 0.513 405 T N 1.214 115.789 114.554 0.035 0.000 2.858 405 T HA 0.744 5.088 4.350 -0.010 0.000 0.285 405 T C 1.105 175.822 174.700 0.029 0.000 1.052 405 T CA 0.297 62.415 62.100 0.031 0.000 1.009 405 T CB 1.179 70.070 68.868 0.038 0.000 1.241 405 T HN 1.420 nan 8.240 nan 0.000 0.542 406 S N -0.678 115.036 115.700 0.024 0.000 2.558 406 S HA 0.212 4.675 4.470 -0.010 0.000 0.217 406 S C 0.763 175.376 174.600 0.021 0.000 0.975 406 S CA -0.129 58.083 58.200 0.018 0.000 0.912 406 S CB -0.427 62.780 63.200 0.011 0.000 0.776 406 S HN 0.803 nan 8.310 nan 0.000 0.526 407 D N 2.064 122.482 120.400 0.031 0.000 2.412 407 D HA 0.150 4.784 4.640 -0.010 0.000 0.257 407 D C -1.735 174.588 176.300 0.038 0.000 1.217 407 D CA -1.712 52.308 54.000 0.032 0.000 0.897 407 D CB 1.424 42.250 40.800 0.044 0.000 1.132 407 D HN 0.051 nan 8.370 nan 0.000 0.493 408 P HA -0.095 nan 4.420 nan 0.000 0.219 408 P C 1.336 178.663 177.300 0.045 0.000 1.150 408 P CA 1.236 64.350 63.100 0.024 0.000 0.814 408 P CB 0.065 31.766 31.700 0.002 0.000 0.787 409 T N -2.703 111.873 114.554 0.036 0.000 2.867 409 T HA -0.130 4.214 4.350 -0.010 0.000 0.268 409 T C 1.859 176.662 174.700 0.171 0.000 1.057 409 T CA 1.152 63.299 62.100 0.078 0.000 1.136 409 T CB -0.757 68.103 68.868 -0.013 0.000 0.874 409 T HN 0.005 nan 8.240 nan 0.000 0.466 410 E N 1.844 122.126 120.200 0.137 0.000 2.072 410 E HA 0.107 4.451 4.350 -0.010 0.000 0.191 410 E C 2.348 179.029 176.600 0.135 0.000 0.985 410 E CA 1.223 57.729 56.400 0.177 0.000 0.801 410 E CB -0.792 29.000 29.700 0.154 0.000 0.750 410 E HN 0.618 nan 8.360 nan 0.000 0.452 411 A N -0.368 122.503 122.820 0.086 0.000 1.877 411 A HA -0.184 4.130 4.320 -0.010 0.000 0.216 411 A C 2.429 180.044 177.584 0.051 0.000 1.186 411 A CA 2.142 54.207 52.037 0.047 0.000 0.620 411 A CB -1.104 17.918 19.000 0.037 0.000 0.822 411 A HN 0.362 nan 8.150 nan 0.000 0.443 412 T N 0.379 114.989 114.554 0.093 0.000 2.746 412 T HA -0.020 4.324 4.350 -0.010 0.000 0.267 412 T C 2.195 176.950 174.700 0.092 0.000 1.039 412 T CA 1.563 63.728 62.100 0.109 0.000 1.142 412 T CB -0.452 68.531 68.868 0.192 0.000 0.866 412 T HN 0.601 nan 8.240 nan 0.000 0.444 413 A N 0.894 123.794 122.820 0.133 0.000 1.858 413 A HA -0.033 4.280 4.320 -0.010 0.000 0.216 413 A C 2.582 180.184 177.584 0.031 0.000 1.190 413 A CA 1.559 53.665 52.037 0.115 0.000 0.617 413 A CB -1.181 17.966 19.000 0.245 0.000 0.827 413 A HN 0.345 nan 8.150 nan 0.000 0.443 414 V N 0.218 120.072 119.914 -0.101 0.000 2.515 414 V HA -0.084 4.030 4.120 -0.010 0.000 0.250 414 V C 2.361 178.420 176.094 -0.060 0.000 1.058 414 V CA 2.449 64.570 62.300 -0.298 0.000 1.064 414 V CB -0.938 30.531 31.823 -0.591 0.000 0.675 414 V HN 0.548 nan 8.190 nan 0.000 0.461 415 G N -0.626 108.157 108.800 -0.028 0.000 2.440 415 G HA2 -0.228 3.726 3.960 -0.010 0.000 0.218 415 G HA3 -0.228 3.726 3.960 -0.010 0.000 0.218 415 G C 1.760 176.649 174.900 -0.020 0.000 1.154 415 G CA 1.046 46.145 45.100 -0.001 0.000 0.767 415 G HN 0.757 nan 8.290 nan 0.000 0.552 416 A N -0.005 122.792 122.820 -0.038 0.000 1.898 416 A HA 0.131 4.445 4.320 -0.010 0.000 0.216 416 A C 2.606 180.104 177.584 -0.142 0.000 1.181 416 A CA 1.733 53.722 52.037 -0.079 0.000 0.620 416 A CB -0.568 18.381 19.000 -0.086 0.000 0.819 416 A HN 0.246 nan 8.150 nan 0.000 0.442 417 V N 0.071 119.897 119.914 -0.147 0.000 2.295 417 V HA -0.250 3.864 4.120 -0.010 0.000 0.246 417 V C 2.592 178.459 176.094 -0.379 0.000 1.049 417 V CA 2.444 64.561 62.300 -0.306 0.000 1.024 417 V CB -0.721 30.983 31.823 -0.198 0.000 0.648 417 V HN 0.745 nan 8.190 nan 0.000 0.447 418 E N 1.002 121.120 120.200 -0.137 0.000 2.049 418 E HA -0.240 4.104 4.350 -0.010 0.000 0.198 418 E C 2.129 178.723 176.600 -0.011 0.000 1.007 418 E CA 1.966 58.381 56.400 0.024 0.000 0.809 418 E CB -0.588 29.216 29.700 0.174 0.000 0.749 418 E HN 0.497 nan 8.360 nan 0.000 0.450 419 A N 0.252 123.042 122.820 -0.050 0.000 1.940 419 A HA -0.232 4.082 4.320 -0.010 0.000 0.219 419 A C 2.417 179.933 177.584 -0.113 0.000 1.176 419 A CA 2.526 54.527 52.037 -0.059 0.000 0.631 419 A CB -1.120 17.844 19.000 -0.060 0.000 0.814 419 A HN 0.469 nan 8.150 nan 0.000 0.446 420 S N -1.091 114.475 115.700 -0.224 0.000 2.383 420 S HA -0.117 4.347 4.470 -0.010 0.000 0.227 420 S C 1.699 176.109 174.600 -0.317 0.000 1.026 420 S CA 1.393 59.404 58.200 -0.314 0.000 0.981 420 S CB -0.728 62.203 63.200 -0.449 0.000 0.818 420 S HN 0.348 nan 8.310 nan 0.000 0.472 421 F N 2.199 122.030 119.950 -0.199 0.000 2.186 421 F HA 0.210 4.732 4.527 -0.009 0.000 0.299 421 F C 2.526 178.263 175.800 -0.105 0.000 1.090 421 F CA 1.097 58.990 58.000 -0.177 0.000 1.307 421 F CB -0.657 38.209 39.000 -0.224 0.000 1.019 421 F HN 0.213 nan 8.300 nan 0.000 0.489 422 K N 0.786 121.238 120.400 0.087 0.000 2.001 422 K HA -0.157 4.157 4.320 -0.010 0.000 0.208 422 K C 1.907 178.515 176.600 0.014 0.000 1.048 422 K CA 1.916 58.231 56.287 0.047 0.000 0.932 422 K CB -0.658 31.860 32.500 0.030 0.000 0.715 422 K HN 0.390 nan 8.250 nan 0.000 0.437 423 C N -1.021 118.268 119.300 -0.019 0.000 2.693 423 C HA 0.405 4.859 4.460 -0.010 0.000 0.286 423 C C 0.810 175.774 174.990 -0.044 0.000 1.277 423 C CA -0.849 58.150 59.018 -0.032 0.000 1.705 423 C CB -2.010 25.702 27.740 -0.047 0.000 1.879 423 C HN 0.572 nan 8.230 nan 0.000 0.607 424 C N 3.546 122.821 119.300 -0.041 0.000 3.744 424 C HA -0.115 4.338 4.460 -0.010 0.000 0.290 424 C C 1.107 176.048 174.990 -0.081 0.000 1.385 424 C CA 0.814 59.802 59.018 -0.049 0.000 2.099 424 C CB -3.079 24.654 27.740 -0.012 0.000 1.359 424 C HN 1.087 nan 8.230 nan 0.000 0.629 425 S N 0.683 116.308 115.700 -0.126 0.000 2.584 425 S HA 0.478 4.942 4.470 -0.010 0.000 0.270 425 S C 1.380 175.904 174.600 -0.127 0.000 1.346 425 S CA 0.375 58.491 58.200 -0.139 0.000 1.018 425 S CB 1.628 64.724 63.200 -0.174 0.000 0.899 425 S HN 1.341 nan 8.310 nan 0.000 0.542 426 G N 0.367 109.092 108.800 -0.126 0.000 2.623 426 G HA2 0.491 4.445 3.960 -0.010 0.000 0.214 426 G HA3 0.491 4.445 3.960 -0.010 0.000 0.214 426 G C 0.308 175.218 174.900 0.017 0.000 1.138 426 G CA 0.280 45.372 45.100 -0.014 0.000 0.794 426 G HN 1.433 nan 8.290 nan 0.000 0.535 427 A N -0.875 121.866 122.820 -0.131 0.000 2.583 427 A HA 0.612 4.926 4.320 -0.010 0.000 0.292 427 A C -1.623 175.874 177.584 -0.145 0.000 1.045 427 A CA -0.701 51.287 52.037 -0.081 0.000 0.672 427 A CB 0.541 19.609 19.000 0.114 0.000 1.283 427 A HN 0.108 nan 8.150 nan 0.000 0.419 428 I N 1.864 122.362 120.570 -0.119 0.000 2.330 428 I HA 0.357 4.521 4.170 -0.010 0.000 0.289 428 I C -0.592 175.476 176.117 -0.083 0.000 1.001 428 I CA -0.241 60.983 61.300 -0.127 0.000 1.193 428 I CB 1.196 39.108 38.000 -0.147 0.000 1.345 428 I HN 0.463 nan 8.210 nan 0.000 0.461 429 I N 7.154 127.675 120.570 -0.082 0.000 2.331 429 I HA 0.329 4.493 4.170 -0.010 0.000 0.292 429 I C -0.501 175.571 176.117 -0.076 0.000 0.998 429 I CA -0.576 60.699 61.300 -0.042 0.000 1.267 429 I CB 1.388 39.373 38.000 -0.025 0.000 1.386 429 I HN 0.208 nan 8.210 nan 0.000 0.476 430 V N 7.405 127.276 119.914 -0.070 0.000 2.531 430 V HA 0.370 4.483 4.120 -0.010 0.000 0.301 430 V C -0.061 176.017 176.094 -0.026 0.000 1.034 430 V CA -0.657 61.562 62.300 -0.135 0.000 0.865 430 V CB 1.923 33.602 31.823 -0.239 0.000 0.995 430 V HN 0.463 nan 8.190 nan 0.000 0.424 431 L N 4.141 125.389 121.223 0.041 0.000 2.265 431 L HA 0.642 4.976 4.340 -0.010 0.000 0.288 431 L C 0.192 177.164 176.870 0.170 0.000 1.058 431 L CA 0.225 55.126 54.840 0.102 0.000 0.809 431 L CB 1.319 43.440 42.059 0.102 0.000 1.179 431 L HN 0.738 nan 8.230 nan 0.000 0.429 432 T N 1.352 115.971 114.554 0.109 0.000 2.952 432 T HA 0.220 4.564 4.350 -0.010 0.000 0.305 432 T C 0.537 175.266 174.700 0.049 0.000 1.064 432 T CA -0.525 61.634 62.100 0.098 0.000 1.008 432 T CB 1.861 70.751 68.868 0.036 0.000 1.078 432 T HN 0.478 nan 8.240 nan 0.000 0.459 433 K N 1.949 122.372 120.400 0.038 0.000 2.063 433 K HA 0.083 4.397 4.320 -0.010 0.000 0.204 433 K C 2.662 179.263 176.600 0.002 0.000 1.039 433 K CA 1.407 57.708 56.287 0.022 0.000 0.957 433 K CB -0.870 31.645 32.500 0.024 0.000 0.764 433 K HN 0.846 nan 8.250 nan 0.000 0.447 434 S N -0.929 114.762 115.700 -0.016 0.000 2.501 434 S HA 0.252 4.716 4.470 -0.010 0.000 0.220 434 S C 1.718 176.269 174.600 -0.082 0.000 0.997 434 S CA 0.905 59.092 58.200 -0.022 0.000 0.919 434 S CB 0.392 63.585 63.200 -0.012 0.000 0.778 434 S HN 0.784 nan 8.310 nan 0.000 0.523 435 G N 1.656 110.349 108.800 -0.178 0.000 2.232 435 G HA2 -0.277 3.677 3.960 -0.010 0.000 0.226 435 G HA3 -0.277 3.677 3.960 -0.010 0.000 0.226 435 G C 1.035 175.371 174.900 -0.940 0.000 0.996 435 G CA 0.183 45.013 45.100 -0.451 0.000 0.626 435 G HN 0.471 nan 8.290 nan 0.000 0.509 436 R N -0.967 119.223 120.500 -0.515 0.000 2.083 436 R HA -0.076 4.258 4.340 -0.010 0.000 0.237 436 R C 2.178 178.394 176.300 -0.140 0.000 1.137 436 R CA 1.757 57.662 56.100 -0.326 0.000 0.951 436 R CB -0.464 29.801 30.300 -0.058 0.000 0.851 436 R HN 0.419 nan 8.270 nan 0.000 0.434 437 Y N 1.186 121.366 120.300 -0.200 0.000 2.151 437 Y HA -0.226 4.318 4.550 -0.010 0.000 0.284 437 Y C 2.250 178.085 175.900 -0.109 0.000 1.166 437 Y CA 1.109 59.149 58.100 -0.101 0.000 1.163 437 Y CB -0.734 37.690 38.460 -0.062 0.000 0.974 437 Y HN 0.081 nan 8.280 nan 0.000 0.511 438 A N -0.885 121.857 122.820 -0.129 0.000 1.929 438 A HA -0.177 4.137 4.320 -0.010 0.000 0.216 438 A C 1.961 179.470 177.584 -0.125 0.000 1.176 438 A CA 1.513 53.445 52.037 -0.176 0.000 0.628 438 A CB -1.187 17.713 19.000 -0.167 0.000 0.816 438 A HN 0.726 nan 8.150 nan 0.000 0.444 439 H N -0.708 118.200 119.070 -0.270 0.000 2.387 439 H HA -0.161 4.389 4.556 -0.010 0.000 0.299 439 H C 2.261 177.528 175.328 -0.102 0.000 1.099 439 H CA 1.400 57.201 56.048 -0.411 0.000 1.315 439 H CB -0.009 29.412 29.762 -0.567 0.000 1.380 439 H HN 0.590 nan 8.280 nan 0.000 0.513 440 Q N 0.325 120.184 119.800 0.098 0.000 2.167 440 Q HA -0.101 4.233 4.340 -0.010 0.000 0.202 440 Q C 2.491 178.603 176.000 0.187 0.000 0.970 440 Q CA 1.239 57.132 55.803 0.149 0.000 0.855 440 Q CB 0.230 29.093 28.738 0.209 0.000 0.911 440 Q HN 0.308 nan 8.270 nan 0.000 0.438 441 V N 0.544 120.526 119.914 0.114 0.000 2.323 441 V HA -0.207 3.907 4.120 -0.010 0.000 0.244 441 V C 2.232 178.411 176.094 0.142 0.000 1.041 441 V CA 1.642 64.016 62.300 0.123 0.000 1.025 441 V CB -0.917 30.892 31.823 -0.023 0.000 0.656 441 V HN 0.363 nan 8.190 nan 0.000 0.451 442 A N 1.523 124.402 122.820 0.099 0.000 1.978 442 A HA -0.267 4.047 4.320 -0.010 0.000 0.220 442 A C 2.335 179.993 177.584 0.123 0.000 1.170 442 A CA 2.132 54.245 52.037 0.127 0.000 0.636 442 A CB -0.605 18.503 19.000 0.180 0.000 0.810 442 A HN 0.714 nan 8.150 nan 0.000 0.448 443 R N -2.194 118.341 120.500 0.059 0.000 2.193 443 R HA -0.119 4.215 4.340 -0.010 0.000 0.229 443 R C 1.064 177.249 176.300 -0.192 0.000 1.110 443 R CA 1.720 57.768 56.100 -0.087 0.000 0.988 443 R CB -0.557 29.619 30.300 -0.207 0.000 0.871 443 R HN 0.491 nan 8.270 nan 0.000 0.458 444 Y N 0.668 121.081 120.300 0.189 0.000 2.466 444 Y HA 0.291 4.835 4.550 -0.011 0.000 0.272 444 Y C 0.090 176.175 175.900 0.310 0.000 1.169 444 Y CA -0.339 57.936 58.100 0.291 0.000 1.285 444 Y CB 0.474 39.161 38.460 0.379 0.000 1.078 444 Y HN -0.072 nan 8.280 nan 0.000 0.523 445 R N -0.534 120.139 120.500 0.288 0.000 3.209 445 R HA -0.139 4.194 4.340 -0.010 0.000 0.252 445 R C -2.931 173.543 176.300 0.289 0.000 0.958 445 R CA 0.166 56.424 56.100 0.263 0.000 0.651 445 R CB -2.413 28.045 30.300 0.263 0.000 1.142 445 R HN 0.283 nan 8.270 nan 0.000 0.441 446 P HA 0.011 nan 4.420 nan 0.000 0.269 446 P C 0.793 178.001 177.300 -0.154 0.000 1.215 446 P CA -0.161 62.776 63.100 -0.272 0.000 0.780 446 P CB 0.593 32.084 31.700 -0.349 0.000 0.898 447 R N 2.229 122.494 120.500 -0.392 0.000 2.092 447 R HA -0.007 4.327 4.340 -0.010 0.000 0.231 447 R C 0.776 176.943 176.300 -0.223 0.000 1.119 447 R CA 0.785 56.684 56.100 -0.334 0.000 0.970 447 R CB -0.452 29.557 30.300 -0.485 0.000 0.864 447 R HN 0.614 nan 8.270 nan 0.000 0.440 448 A N 2.206 124.849 122.820 -0.295 0.000 2.425 448 A HA 0.329 4.643 4.320 -0.010 0.000 0.249 448 A C -2.273 175.203 177.584 -0.179 0.000 1.084 448 A CA -1.440 50.464 52.037 -0.223 0.000 0.781 448 A CB 0.176 19.030 19.000 -0.242 0.000 1.019 448 A HN 0.203 nan 8.150 nan 0.000 0.490 449 P HA 0.213 nan 4.420 nan 0.000 0.269 449 P C -0.775 176.466 177.300 -0.099 0.000 1.209 449 P CA 0.266 63.250 63.100 -0.194 0.000 0.776 449 P CB 0.350 31.777 31.700 -0.455 0.000 0.876 450 I N 3.335 123.889 120.570 -0.026 0.000 2.330 450 I HA 0.283 4.447 4.170 -0.010 0.000 0.286 450 I C 0.275 176.445 176.117 0.089 0.000 1.025 450 I CA -0.422 60.882 61.300 0.006 0.000 1.197 450 I CB 0.409 38.411 38.000 0.004 0.000 1.358 450 I HN 0.123 nan 8.210 nan 0.000 0.467 451 I N 6.386 127.019 120.570 0.104 0.000 2.291 451 I HA 0.299 4.463 4.170 -0.010 0.000 0.292 451 I C 0.635 176.817 176.117 0.107 0.000 1.064 451 I CA -0.147 61.265 61.300 0.187 0.000 1.269 451 I CB 0.830 38.956 38.000 0.210 0.000 1.418 451 I HN 0.594 nan 8.210 nan 0.000 0.485 452 A N 7.341 130.222 122.820 0.102 0.000 2.316 452 A HA 0.552 4.866 4.320 -0.010 0.000 0.311 452 A C -0.209 177.420 177.584 0.075 0.000 1.339 452 A CA -0.404 51.661 52.037 0.046 0.000 0.960 452 A CB 0.300 19.305 19.000 0.008 0.000 1.152 452 A HN 0.474 nan 8.150 nan 0.000 0.547 453 V N 2.956 122.923 119.914 0.089 0.000 2.406 453 V HA 0.619 4.733 4.120 -0.010 0.000 0.272 453 V C 0.593 176.756 176.094 0.116 0.000 1.043 453 V CA 0.024 62.413 62.300 0.149 0.000 0.915 453 V CB 1.104 33.040 31.823 0.188 0.000 0.988 453 V HN 0.938 nan 8.190 nan 0.000 0.466 454 T N 4.336 118.962 114.554 0.121 0.000 2.900 454 T HA 0.425 4.769 4.350 -0.010 0.000 0.303 454 T C 0.530 175.268 174.700 0.064 0.000 1.142 454 T CA -0.641 61.504 62.100 0.075 0.000 1.007 454 T CB 1.774 70.672 68.868 0.049 0.000 1.156 454 T HN 0.634 nan 8.240 nan 0.000 0.490 455 R N 1.468 121.988 120.500 0.034 0.000 2.312 455 R HA 0.198 4.532 4.340 -0.010 0.000 0.205 455 R C 0.436 176.744 176.300 0.013 0.000 0.904 455 R CA -0.173 55.933 56.100 0.009 0.000 1.052 455 R CB 0.188 30.484 30.300 -0.007 0.000 1.014 455 R HN 0.389 nan 8.270 nan 0.000 0.503 456 N N 1.672 120.386 118.700 0.024 0.000 2.406 456 N HA 0.071 4.805 4.740 -0.010 0.000 0.251 456 N C -2.092 173.439 175.510 0.034 0.000 1.069 456 N CA -1.996 51.069 53.050 0.024 0.000 0.947 456 N CB 1.669 40.170 38.487 0.023 0.000 1.111 456 N HN -0.157 nan 8.380 nan 0.000 0.497 457 P HA -0.141 nan 4.420 nan 0.000 0.218 457 P C 1.161 178.495 177.300 0.057 0.000 1.149 457 P CA 1.113 64.245 63.100 0.053 0.000 0.817 457 P CB 0.400 32.126 31.700 0.042 0.000 0.785 458 Q N -0.730 119.096 119.800 0.044 0.000 2.079 458 Q HA -0.114 4.220 4.340 -0.010 0.000 0.200 458 Q C 1.781 177.814 176.000 0.055 0.000 0.974 458 Q CA 1.845 57.676 55.803 0.047 0.000 0.840 458 Q CB -0.622 28.138 28.738 0.037 0.000 0.898 458 Q HN 0.108 nan 8.270 nan 0.000 0.430 459 T N 0.767 115.350 114.554 0.048 0.000 2.665 459 T HA -0.207 4.137 4.350 -0.010 0.000 0.268 459 T C 1.783 176.503 174.700 0.034 0.000 1.035 459 T CA 1.432 63.560 62.100 0.048 0.000 1.151 459 T CB -0.471 68.412 68.868 0.024 0.000 0.862 459 T HN 0.492 nan 8.240 nan 0.000 0.438 460 A N 1.696 124.531 122.820 0.024 0.000 1.908 460 A HA -0.148 4.166 4.320 -0.010 0.000 0.218 460 A C 2.397 179.936 177.584 -0.076 0.000 1.181 460 A CA 1.532 53.560 52.037 -0.016 0.000 0.627 460 A CB -0.480 18.547 19.000 0.045 0.000 0.818 460 A HN 0.445 nan 8.150 nan 0.000 0.445 461 R N -0.799 119.710 120.500 0.016 0.000 2.075 461 R HA -0.094 4.240 4.340 -0.010 0.000 0.232 461 R C 2.362 178.712 176.300 0.083 0.000 1.126 461 R CA 1.543 57.682 56.100 0.066 0.000 0.963 461 R CB -0.319 30.039 30.300 0.096 0.000 0.858 461 R HN 0.661 nan 8.270 nan 0.000 0.435 462 Q N 0.035 119.890 119.800 0.091 0.000 2.297 462 Q HA 0.017 4.351 4.340 -0.010 0.000 0.204 462 Q C 1.987 178.112 176.000 0.208 0.000 0.962 462 Q CA 0.920 56.813 55.803 0.150 0.000 0.879 462 Q CB 0.104 28.940 28.738 0.162 0.000 0.947 462 Q HN 0.333 nan 8.270 nan 0.000 0.462 463 A N 0.610 123.505 122.820 0.126 0.000 2.070 463 A HA -0.200 4.113 4.320 -0.010 0.000 0.220 463 A C 1.425 179.109 177.584 0.166 0.000 1.159 463 A CA 1.055 53.192 52.037 0.166 0.000 0.656 463 A CB -0.544 18.456 19.000 -0.000 0.000 0.800 463 A HN 0.360 nan 8.150 nan 0.000 0.453 464 H N -0.265 118.894 119.070 0.149 0.000 2.489 464 H HA -0.043 4.506 4.556 -0.011 0.000 0.295 464 H C 1.757 177.147 175.328 0.105 0.000 1.082 464 H CA 1.226 57.335 56.048 0.102 0.000 1.295 464 H CB -0.252 29.539 29.762 0.049 0.000 1.380 464 H HN 0.460 nan 8.280 nan 0.000 0.548 465 L N -0.187 121.163 121.223 0.211 0.000 2.362 465 L HA -0.131 4.203 4.340 -0.010 0.000 0.219 465 L C 0.079 176.845 176.870 -0.173 0.000 1.134 465 L CA 0.695 55.528 54.840 -0.011 0.000 0.807 465 L CB -0.145 41.829 42.059 -0.141 0.000 0.927 465 L HN 0.142 nan 8.230 nan 0.000 0.447 466 Y N -0.708 119.615 120.300 0.039 0.000 2.331 466 Y HA 0.371 4.915 4.550 -0.010 0.000 0.338 466 Y C 0.562 176.499 175.900 0.063 0.000 0.992 466 Y CA -1.272 56.845 58.100 0.028 0.000 1.121 466 Y CB 0.891 39.373 38.460 0.037 0.000 1.184 466 Y HN -0.111 nan 8.280 nan 0.000 0.469 467 R N 1.788 122.386 120.500 0.163 0.000 2.504 467 R HA 0.249 4.583 4.340 -0.010 0.000 0.291 467 R C 1.159 177.549 176.300 0.150 0.000 0.974 467 R CA 1.496 57.676 56.100 0.133 0.000 1.077 467 R CB -0.463 29.896 30.300 0.098 0.000 0.926 467 R HN 0.986 nan 8.270 nan 0.000 0.407 468 G N 3.813 112.690 108.800 0.129 0.000 2.241 468 G HA2 -0.279 3.675 3.960 -0.010 0.000 0.244 468 G HA3 -0.279 3.675 3.960 -0.010 0.000 0.244 468 G C 0.230 175.200 174.900 0.117 0.000 0.998 468 G CA 0.145 45.303 45.100 0.097 0.000 0.621 468 G HN 0.574 nan 8.290 nan 0.000 0.519 469 I N 1.077 121.742 120.570 0.159 0.000 2.396 469 I HA 0.423 4.587 4.170 -0.010 0.000 0.289 469 I C -0.109 176.125 176.117 0.194 0.000 1.056 469 I CA -0.466 60.925 61.300 0.152 0.000 1.365 469 I CB 0.683 38.763 38.000 0.134 0.000 1.407 469 I HN 0.102 nan 8.210 nan 0.000 0.509 470 F N 10.177 130.158 119.950 0.052 0.000 2.293 470 F HA 0.457 4.977 4.527 -0.011 0.000 0.370 470 F C -2.199 173.630 175.800 0.048 0.000 1.090 470 F CA -2.572 55.482 58.000 0.089 0.000 1.133 470 F CB 0.842 39.932 39.000 0.150 0.000 1.360 470 F HN 0.251 nan 8.300 nan 0.000 0.489 471 P HA 0.213 nan 4.420 nan 0.000 0.280 471 P C -1.175 176.044 177.300 -0.134 0.000 1.244 471 P CA -0.075 62.923 63.100 -0.170 0.000 0.784 471 P CB 1.722 33.232 31.700 -0.316 0.000 0.913 472 V N 1.792 121.737 119.914 0.051 0.000 2.656 472 V HA 0.538 4.652 4.120 -0.010 0.000 0.307 472 V C -0.753 175.518 176.094 0.295 0.000 1.051 472 V CA -1.243 61.153 62.300 0.160 0.000 0.893 472 V CB 1.897 33.772 31.823 0.085 0.000 0.999 472 V HN 0.298 nan 8.190 nan 0.000 0.426 473 L N 5.872 127.315 121.223 0.368 0.000 2.264 473 L HA 0.605 4.939 4.340 -0.010 0.000 0.287 473 L C 0.009 176.986 176.870 0.178 0.000 1.039 473 L CA -0.125 54.866 54.840 0.252 0.000 0.829 473 L CB 0.510 42.691 42.059 0.204 0.000 1.211 473 L HN 1.084 nan 8.230 nan 0.000 0.427 474 C N 6.096 125.433 119.300 0.062 0.000 2.566 474 C HA 0.293 4.747 4.460 -0.010 0.000 0.393 474 C C 1.370 176.221 174.990 -0.233 0.000 1.309 474 C CA -0.474 58.373 59.018 -0.284 0.000 1.801 474 C CB -0.462 27.162 27.740 -0.193 0.000 2.493 474 C HN 0.883 nan 8.230 nan 0.000 0.575 475 K N 3.002 123.212 120.400 -0.318 0.000 2.358 475 K HA 0.155 4.469 4.320 -0.010 0.000 0.200 475 K C 0.019 176.512 176.600 -0.178 0.000 1.030 475 K CA 0.009 56.174 56.287 -0.203 0.000 1.097 475 K CB 0.125 32.512 32.500 -0.189 0.000 0.862 475 K HN 0.730 nan 8.250 nan 0.000 0.534 476 D N 3.103 123.373 120.400 -0.217 0.000 2.341 476 D HA 0.117 4.751 4.640 -0.010 0.000 0.245 476 D C -2.102 174.133 176.300 -0.109 0.000 1.106 476 D CA -1.404 52.503 54.000 -0.156 0.000 0.905 476 D CB 0.699 41.398 40.800 -0.170 0.000 1.202 476 D HN -0.002 nan 8.370 nan 0.000 0.426 477 P HA 0.004 nan 4.420 nan 0.000 0.270 477 P C -0.196 177.074 177.300 -0.049 0.000 1.223 477 P CA -0.412 62.654 63.100 -0.055 0.000 0.785 477 P CB 0.563 32.238 31.700 -0.042 0.000 0.923 478 V N 3.271 123.165 119.914 -0.033 0.000 2.485 478 V HA -0.028 4.086 4.120 -0.010 0.000 0.287 478 V C 1.054 177.138 176.094 -0.016 0.000 1.022 478 V CA 0.179 62.466 62.300 -0.022 0.000 1.067 478 V CB -0.348 31.475 31.823 -0.000 0.000 0.967 478 V HN 0.469 nan 8.190 nan 0.000 0.479 479 Q N 3.717 123.503 119.800 -0.023 0.000 2.327 479 Q HA 0.259 4.592 4.340 -0.010 0.000 0.254 479 Q C 1.475 177.482 176.000 0.012 0.000 0.952 479 Q CA 0.505 56.299 55.803 -0.014 0.000 0.884 479 Q CB 0.691 29.410 28.738 -0.030 0.000 1.224 479 Q HN 0.897 nan 8.270 nan 0.000 0.422 480 E N 2.360 122.571 120.200 0.018 0.000 2.058 480 E HA -0.066 4.278 4.350 -0.010 0.000 0.194 480 E C 0.708 177.346 176.600 0.063 0.000 0.997 480 E CA 1.430 57.852 56.400 0.036 0.000 0.801 480 E CB -0.172 29.544 29.700 0.026 0.000 0.746 480 E HN 0.752 nan 8.360 nan 0.000 0.450 481 A N -0.778 122.075 122.820 0.055 0.000 2.354 481 A HA 0.425 4.739 4.320 -0.010 0.000 0.281 481 A C 0.623 178.276 177.584 0.115 0.000 1.174 481 A CA 0.073 52.162 52.037 0.087 0.000 0.828 481 A CB -0.318 18.717 19.000 0.058 0.000 1.099 481 A HN 0.626 nan 8.150 nan 0.000 0.516 482 W N 3.602 124.903 121.300 0.002 0.000 2.317 482 W HA -0.277 4.377 4.660 -0.011 0.000 0.318 482 W C 2.031 178.555 176.519 0.009 0.000 1.227 482 W CA 3.084 60.432 57.345 0.005 0.000 1.269 482 W CB -0.121 29.341 29.460 0.003 0.000 1.155 482 W HN 0.707 nan 8.180 nan 0.000 0.484 483 A N -0.051 122.835 122.820 0.109 0.000 1.978 483 A HA -0.236 4.078 4.320 -0.010 0.000 0.220 483 A C 1.809 179.288 177.584 -0.174 0.000 1.170 483 A CA 1.978 53.952 52.037 -0.105 0.000 0.636 483 A CB -0.789 18.270 19.000 0.099 0.000 0.810 483 A HN 0.544 nan 8.150 nan 0.000 0.448 484 E N -0.836 119.307 120.200 -0.094 0.000 2.107 484 E HA -0.171 4.173 4.350 -0.010 0.000 0.191 484 E C 1.634 178.153 176.600 -0.135 0.000 0.982 484 E CA 1.071 57.420 56.400 -0.086 0.000 0.809 484 E CB -0.132 29.546 29.700 -0.036 0.000 0.756 484 E HN 0.728 nan 8.360 nan 0.000 0.459 485 D N 0.113 120.403 120.400 -0.184 0.000 2.117 485 D HA -0.125 4.509 4.640 -0.010 0.000 0.198 485 D C 1.930 178.067 176.300 -0.272 0.000 0.982 485 D CA 0.716 54.597 54.000 -0.197 0.000 0.828 485 D CB 0.206 40.900 40.800 -0.177 0.000 0.967 485 D HN -0.096 nan 8.370 nan 0.000 0.464 486 V N 0.460 120.081 119.914 -0.488 0.000 2.255 486 V HA -0.265 3.849 4.120 -0.010 0.000 0.247 486 V C 2.075 178.029 176.094 -0.233 0.000 1.051 486 V CA 2.239 64.262 62.300 -0.461 0.000 1.018 486 V CB -0.652 30.703 31.823 -0.779 0.000 0.641 486 V HN 0.269 nan 8.190 nan 0.000 0.445 487 D N -0.575 119.706 120.400 -0.199 0.000 2.149 487 D HA -0.180 4.454 4.640 -0.010 0.000 0.198 487 D C 1.909 178.178 176.300 -0.051 0.000 0.990 487 D CA 1.178 55.118 54.000 -0.100 0.000 0.839 487 D CB -0.183 40.570 40.800 -0.077 0.000 0.948 487 D HN 0.287 nan 8.370 nan 0.000 0.460 488 L N 0.688 121.874 121.223 -0.062 0.000 2.012 488 L HA -0.109 4.225 4.340 -0.010 0.000 0.210 488 L C 2.197 179.083 176.870 0.027 0.000 1.073 488 L CA 1.763 56.587 54.840 -0.026 0.000 0.748 488 L CB -0.397 41.627 42.059 -0.058 0.000 0.891 488 L HN -0.060 nan 8.230 nan 0.000 0.431 489 R N -1.352 119.153 120.500 0.007 0.000 2.075 489 R HA -0.090 4.243 4.340 -0.010 0.000 0.232 489 R C 2.120 178.507 176.300 0.144 0.000 1.126 489 R CA 1.465 57.623 56.100 0.096 0.000 0.963 489 R CB -0.545 29.779 30.300 0.039 0.000 0.858 489 R HN 0.311 nan 8.270 nan 0.000 0.435 490 V N 1.509 121.455 119.914 0.054 0.000 2.358 490 V HA -0.237 3.877 4.120 -0.010 0.000 0.246 490 V C 1.884 178.024 176.094 0.076 0.000 1.047 490 V CA 1.925 64.253 62.300 0.047 0.000 1.035 490 V CB -0.645 31.176 31.823 -0.004 0.000 0.658 490 V HN 0.347 nan 8.190 nan 0.000 0.452 491 N N -0.124 118.623 118.700 0.079 0.000 2.166 491 N HA -0.193 4.541 4.740 -0.010 0.000 0.186 491 N C 1.605 177.210 175.510 0.158 0.000 1.019 491 N CA 1.287 54.393 53.050 0.094 0.000 0.856 491 N CB -0.302 38.227 38.487 0.070 0.000 0.993 491 N HN 0.426 nan 8.380 nan 0.000 0.426 492 F N 1.274 121.238 119.950 0.022 0.000 2.069 492 F HA -0.088 4.433 4.527 -0.010 0.000 0.298 492 F C 2.171 178.009 175.800 0.063 0.000 1.113 492 F CA 1.601 59.621 58.000 0.034 0.000 1.214 492 F CB -1.069 37.947 39.000 0.027 0.000 0.978 492 F HN 0.093 nan 8.300 nan 0.000 0.474 493 A N 0.776 123.569 122.820 -0.045 0.000 1.948 493 A HA -0.237 4.077 4.320 -0.010 0.000 0.220 493 A C 2.282 179.880 177.584 0.023 0.000 1.177 493 A CA 2.118 54.097 52.037 -0.097 0.000 0.636 493 A CB -0.765 18.261 19.000 0.043 0.000 0.815 493 A HN 0.491 nan 8.150 nan 0.000 0.449 494 M N -0.276 119.387 119.600 0.105 0.000 2.117 494 M HA -0.121 4.352 4.480 -0.010 0.000 0.262 494 M C 1.620 177.968 176.300 0.080 0.000 1.065 494 M CA 1.279 56.719 55.300 0.234 0.000 1.114 494 M CB -1.349 31.353 32.600 0.169 0.000 1.361 494 M HN 0.405 nan 8.290 nan 0.000 0.408 495 N N 0.524 119.220 118.700 -0.007 0.000 2.223 495 N HA -0.085 4.649 4.740 -0.010 0.000 0.185 495 N C 1.873 177.270 175.510 -0.190 0.000 1.016 495 N CA 1.054 54.066 53.050 -0.063 0.000 0.863 495 N CB -0.515 37.981 38.487 0.015 0.000 0.983 495 N HN 0.180 nan 8.380 nan 0.000 0.429 496 V N 0.657 120.402 119.914 -0.281 0.000 2.307 496 V HA -0.107 4.006 4.120 -0.010 0.000 0.245 496 V C 2.470 178.241 176.094 -0.538 0.000 1.045 496 V CA 1.994 64.079 62.300 -0.357 0.000 1.024 496 V CB -1.255 30.353 31.823 -0.358 0.000 0.651 496 V HN 0.310 nan 8.190 nan 0.000 0.449 497 G N -0.184 108.280 108.800 -0.559 0.000 2.446 497 G HA2 -0.275 3.678 3.960 -0.010 0.000 0.217 497 G HA3 -0.275 3.678 3.960 -0.010 0.000 0.217 497 G C 1.681 175.843 174.900 -1.231 0.000 1.168 497 G CA 1.075 45.499 45.100 -1.127 0.000 0.771 497 G HN 0.465 nan 8.290 nan 0.000 0.551 498 K N 0.509 120.412 120.400 -0.829 0.000 2.026 498 K HA 0.097 4.411 4.320 -0.010 0.000 0.208 498 K C 2.942 179.302 176.600 -0.401 0.000 1.048 498 K CA 1.088 57.078 56.287 -0.496 0.000 0.929 498 K CB -0.262 32.106 32.500 -0.220 0.000 0.713 498 K HN 0.257 nan 8.250 nan 0.000 0.439 499 A N 1.291 123.889 122.820 -0.369 0.000 1.902 499 A HA -0.148 4.166 4.320 -0.010 0.000 0.217 499 A C 1.762 179.128 177.584 -0.363 0.000 1.181 499 A CA 1.376 53.242 52.037 -0.286 0.000 0.623 499 A CB -0.240 18.633 19.000 -0.213 0.000 0.818 499 A HN 0.105 nan 8.150 nan 0.000 0.443 500 R N -1.075 119.056 120.500 -0.615 0.000 2.310 500 R HA 0.141 4.475 4.340 -0.010 0.000 0.202 500 R C 1.251 177.186 176.300 -0.608 0.000 0.933 500 R CA 0.591 56.250 56.100 -0.734 0.000 1.054 500 R CB -1.079 28.370 30.300 -1.419 0.000 0.985 500 R HN 0.921 nan 8.270 nan 0.000 0.489 501 G N 1.160 109.657 108.800 -0.506 0.000 2.160 501 G HA2 -0.263 3.690 3.960 -0.010 0.000 0.244 501 G HA3 -0.263 3.690 3.960 -0.010 0.000 0.244 501 G C 0.431 175.269 174.900 -0.104 0.000 1.022 501 G CA 0.094 45.039 45.100 -0.259 0.000 0.741 501 G HN 0.221 nan 8.290 nan 0.000 0.508 502 F N -0.316 119.398 119.950 -0.393 0.000 2.234 502 F HA 0.350 4.871 4.527 -0.010 0.000 0.296 502 F C 1.504 177.241 175.800 -0.105 0.000 1.089 502 F CA 0.715 58.544 58.000 -0.284 0.000 1.343 502 F CB -0.621 38.174 39.000 -0.342 0.000 1.040 502 F HN 0.440 nan 8.300 nan 0.000 0.498 503 F N -1.307 118.692 119.950 0.081 0.000 2.985 503 F HA 0.610 5.130 4.527 -0.011 0.000 0.322 503 F C -0.872 174.922 175.800 -0.011 0.000 1.187 503 F CA -2.181 55.833 58.000 0.023 0.000 0.910 503 F CB 1.149 40.158 39.000 0.015 0.000 1.411 503 F HN -0.234 nan 8.300 nan 0.000 0.492 504 K N 0.057 120.638 120.400 0.301 0.000 2.522 504 K HA 0.416 4.729 4.320 -0.010 0.000 0.275 504 K C -1.483 175.219 176.600 0.169 0.000 1.006 504 K CA -1.284 55.098 56.287 0.158 0.000 0.890 504 K CB 2.179 34.716 32.500 0.061 0.000 1.475 504 K HN 0.805 nan 8.250 nan 0.000 0.441 505 K N 0.108 120.568 120.400 0.100 0.000 2.543 505 K HA -0.063 4.251 4.320 -0.010 0.000 0.279 505 K C 0.666 177.297 176.600 0.051 0.000 1.001 505 K CA 2.072 58.401 56.287 0.070 0.000 1.088 505 K CB -0.504 32.020 32.500 0.040 0.000 0.863 505 K HN 0.877 nan 8.250 nan 0.000 0.488 506 G N 3.005 111.824 108.800 0.032 0.000 2.217 506 G HA2 -0.215 3.738 3.960 -0.010 0.000 0.246 506 G HA3 -0.215 3.738 3.960 -0.010 0.000 0.246 506 G C -0.127 174.774 174.900 0.001 0.000 0.990 506 G CA 0.220 45.327 45.100 0.012 0.000 0.627 506 G HN 0.728 nan 8.290 nan 0.000 0.522 507 D N -0.468 119.938 120.400 0.011 0.000 2.393 507 D HA 0.487 5.120 4.640 -0.010 0.000 0.246 507 D C 0.368 176.613 176.300 -0.093 0.000 1.275 507 D CA 0.269 54.256 54.000 -0.022 0.000 0.979 507 D CB 1.607 42.420 40.800 0.022 0.000 1.101 507 D HN 0.446 nan 8.370 nan 0.000 0.505 508 V N 0.752 120.591 119.914 -0.126 0.000 2.487 508 V HA 0.522 4.635 4.120 -0.010 0.000 0.298 508 V C -0.696 175.262 176.094 -0.227 0.000 1.028 508 V CA -0.463 61.747 62.300 -0.151 0.000 0.860 508 V CB 1.494 33.258 31.823 -0.098 0.000 0.991 508 V HN 0.378 nan 8.190 nan 0.000 0.427 509 V N 5.781 125.537 119.914 -0.264 0.000 3.001 509 V HA 0.713 4.827 4.120 -0.010 0.000 0.314 509 V C -0.709 175.266 176.094 -0.199 0.000 1.099 509 V CA -0.924 61.194 62.300 -0.303 0.000 0.989 509 V CB 2.158 33.690 31.823 -0.484 0.000 1.040 509 V HN 0.654 nan 8.190 nan 0.000 0.434 510 I N 2.781 123.245 120.570 -0.178 0.000 2.385 510 I HA 0.568 4.731 4.170 -0.010 0.000 0.294 510 I C -0.223 175.823 176.117 -0.117 0.000 0.988 510 I CA -0.550 60.671 61.300 -0.133 0.000 1.265 510 I CB 1.532 39.451 38.000 -0.135 0.000 1.388 510 I HN 0.503 nan 8.210 nan 0.000 0.480 511 V N 7.202 127.066 119.914 -0.084 0.000 2.444 511 V HA 0.445 4.559 4.120 -0.010 0.000 0.294 511 V C -0.079 175.993 176.094 -0.037 0.000 1.022 511 V CA -0.591 61.671 62.300 -0.063 0.000 0.850 511 V CB 2.216 34.012 31.823 -0.045 0.000 0.992 511 V HN 0.435 nan 8.190 nan 0.000 0.426 512 L N 5.434 126.623 121.223 -0.057 0.000 2.313 512 L HA 0.757 5.091 4.340 -0.010 0.000 0.283 512 L C 0.438 177.378 176.870 0.116 0.000 1.013 512 L CA -0.119 54.709 54.840 -0.020 0.000 0.816 512 L CB 2.002 43.895 42.059 -0.278 0.000 1.236 512 L HN 0.854 nan 8.230 nan 0.000 0.419 524 T N 1.775 116.419 114.554 0.151 0.000 2.971 524 T HA 0.691 5.035 4.350 -0.010 0.000 0.304 524 T C -0.519 174.258 174.700 0.127 0.000 1.038 524 T CA -0.370 61.808 62.100 0.130 0.000 1.007 524 T CB 1.271 70.226 68.868 0.145 0.000 1.055 524 T HN 0.812 nan 8.240 nan 0.000 0.451 525 M N 3.020 122.668 119.600 0.080 0.000 2.243 525 M HA 0.774 5.247 4.480 -0.010 0.000 0.324 525 M C -0.570 175.744 176.300 0.024 0.000 1.031 525 M CA -0.550 54.776 55.300 0.043 0.000 0.949 525 M CB 0.889 33.504 32.600 0.025 0.000 1.615 525 M HN 0.796 nan 8.290 nan 0.000 0.430 526 R N 3.189 123.693 120.500 0.006 0.000 2.686 526 R HA 0.787 5.121 4.340 -0.010 0.000 0.286 526 R C -1.899 174.382 176.300 -0.033 0.000 0.969 526 R CA -0.670 55.427 56.100 -0.005 0.000 0.898 526 R CB 1.512 31.814 30.300 0.004 0.000 1.183 526 R HN 0.640 nan 8.270 nan 0.000 0.456 527 V N 2.683 122.576 119.914 -0.036 0.000 2.350 527 V HA 0.592 4.706 4.120 -0.010 0.000 0.276 527 V C -0.416 175.643 176.094 -0.057 0.000 1.028 527 V CA -0.863 61.404 62.300 -0.055 0.000 0.860 527 V CB 1.309 33.102 31.823 -0.049 0.000 0.990 527 V HN 0.653 nan 8.190 nan 0.000 0.453 528 V N 7.322 127.188 119.914 -0.080 0.000 2.588 528 V HA 0.458 4.572 4.120 -0.010 0.000 0.304 528 V C -2.542 173.495 176.094 -0.096 0.000 1.042 528 V CA -2.096 60.158 62.300 -0.076 0.000 0.877 528 V CB 2.343 34.121 31.823 -0.076 0.000 0.996 528 V HN 0.680 nan 8.190 nan 0.000 0.425 529 P HA 0.254 nan 4.420 nan 0.000 0.280 529 P C -0.462 176.801 177.300 -0.062 0.000 1.244 529 P CA -0.205 62.856 63.100 -0.066 0.000 0.784 529 P CB 0.850 32.528 31.700 -0.037 0.000 0.913 530 V N 6.493 126.365 119.914 -0.070 0.000 2.572 530 V HA 0.159 4.273 4.120 -0.010 0.000 0.291 530 V C -1.644 174.461 176.094 0.018 0.000 1.039 530 V CA -1.000 61.284 62.300 -0.026 0.000 1.055 530 V CB 0.264 32.092 31.823 0.009 0.000 0.969 530 V HN 0.610 nan 8.190 nan 0.000 0.482 531 P HA 0.000 nan 4.420 nan 0.000 0.216 531 P CA 0.000 63.117 63.100 0.028 0.000 0.800 531 P CB 0.000 31.715 31.700 0.025 0.000 0.726