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 3fky_1_H DATA FIRST_RESID 21 DATA SEQUENCE RGRIIAEYVW IDGTGNLRSK GRTLKKRITS IDQLPEWNFD GSSTNQAPGH DATA SEQUENCE XXDIYLKPVA YYPDPFRRGD NIVVLAACYN NDGTPNKFNH RHEAAKLFAA DATA SEQUENCE HKDEEIWFGL EQEYTLFDMY DDVYGWPKGG YPAPQGPYYC GVGAGKVYAR DATA SEQUENCE DMIEAHYRAC LYAGLEISGI NAEVMPSQWE FQVGPCTGID MGDQLWMARY DATA SEQUENCE FLHRVAEEFG IKISFHPKPL KGDWNGAGCH ANVSTKEMRQ PGGTKYIEQA DATA SEQUENCE IEKLSKRHAE HIKLYGSDND MRXXXXXXXX SMTAFSSGVA NRGSSIRIPR DATA SEQUENCE SVAKEGYGYF EDRRPASNID PYLVTGIMCE TVCGAIDNAD MTKEFE 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 21 R HA 0.000 nan 4.340 nan 0.000 0.208 21 R C 0.000 176.305 176.300 0.009 0.000 0.893 21 R CA 0.000 56.106 56.100 0.011 0.000 0.921 21 R CB 0.000 30.305 30.300 0.008 0.000 0.687 22 G N 0.270 109.076 108.800 0.011 0.000 2.299 22 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.237 22 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.237 22 G C 0.294 175.199 174.900 0.009 0.000 1.027 22 G CA 0.279 45.385 45.100 0.008 0.000 0.619 22 G HN 0.378 nan 8.290 nan 0.000 0.513 23 R N -0.339 120.167 120.500 0.010 0.000 2.549 23 R HA 0.758 5.097 4.340 -0.002 0.000 0.259 23 R C -0.193 176.118 176.300 0.018 0.000 1.095 23 R CA -0.687 55.418 56.100 0.008 0.000 1.148 23 R CB 0.680 30.982 30.300 0.003 0.000 1.181 23 R HN 0.150 nan 8.270 nan 0.000 0.571 24 I N 1.490 122.071 120.570 0.018 0.000 2.569 24 I HA 0.378 4.547 4.170 -0.002 0.000 0.296 24 I C -0.352 175.791 176.117 0.043 0.000 1.028 24 I CA -0.911 60.410 61.300 0.035 0.000 1.082 24 I CB 1.943 39.961 38.000 0.030 0.000 1.264 24 I HN 0.472 nan 8.210 nan 0.000 0.429 25 I N 4.460 125.074 120.570 0.072 0.000 2.354 25 I HA 0.578 4.747 4.170 -0.002 0.000 0.292 25 I C 0.134 176.331 176.117 0.133 0.000 0.989 25 I CA -0.694 60.661 61.300 0.092 0.000 1.188 25 I CB 1.764 39.826 38.000 0.105 0.000 1.342 25 I HN 0.594 nan 8.210 nan 0.000 0.457 26 A N 4.877 127.788 122.820 0.151 0.000 2.273 26 A HA 0.538 4.856 4.320 -0.002 0.000 0.315 26 A C -0.487 177.307 177.584 0.350 0.000 1.256 26 A CA -0.488 51.688 52.037 0.231 0.000 0.851 26 A CB 0.866 20.011 19.000 0.242 0.000 1.172 26 A HN 0.695 nan 8.150 nan 0.000 0.508 27 E N 1.961 122.358 120.200 0.330 0.000 2.130 27 E HA 0.415 4.764 4.350 -0.002 0.000 0.284 27 E C -1.511 175.329 176.600 0.401 0.000 1.018 27 E CA -0.043 56.573 56.400 0.360 0.000 0.817 27 E CB 0.145 30.007 29.700 0.271 0.000 1.078 27 E HN 0.484 nan 8.360 nan 0.000 0.396 28 Y N 3.092 123.580 120.300 0.313 0.000 2.359 28 Y HA 0.305 4.853 4.550 -0.003 0.000 0.334 28 Y C -0.069 175.945 175.900 0.189 0.000 1.058 28 Y CA -0.627 57.669 58.100 0.327 0.000 1.244 28 Y CB 0.951 39.742 38.460 0.552 0.000 1.187 28 Y HN 0.228 nan 8.280 nan 0.000 0.510 29 V N 4.925 124.915 119.914 0.125 0.000 2.495 29 V HA 0.481 4.600 4.120 -0.002 0.000 0.298 29 V C -0.711 175.412 176.094 0.048 0.000 1.031 29 V CA -0.992 61.208 62.300 -0.166 0.000 0.871 29 V CB 0.925 32.443 31.823 -0.509 0.000 0.988 29 V HN 0.843 nan 8.190 nan 0.000 0.432 30 W N 4.280 125.429 121.300 -0.251 0.000 3.038 30 W HA 0.873 5.531 4.660 -0.003 0.000 0.347 30 W C -1.662 174.633 176.519 -0.374 0.000 1.219 30 W CA -1.235 55.945 57.345 -0.274 0.000 1.142 30 W CB 0.971 30.285 29.460 -0.243 0.000 1.484 30 W HN 0.370 nan 8.180 nan 0.000 0.586 31 I N 3.125 123.575 120.570 -0.200 0.000 2.392 31 I HA 0.238 4.406 4.170 -0.002 0.000 0.295 31 I C -0.031 175.964 176.117 -0.204 0.000 0.985 31 I CA -0.733 60.302 61.300 -0.442 0.000 1.221 31 I CB 1.014 38.596 38.000 -0.695 0.000 1.366 31 I HN 0.515 nan 8.210 nan 0.000 0.467 32 D N 4.065 124.269 120.400 -0.327 0.000 2.564 32 D HA 0.205 4.844 4.640 -0.002 0.000 0.273 32 D C 0.946 176.883 176.300 -0.605 0.000 1.192 32 D CA -0.711 53.113 54.000 -0.294 0.000 1.080 32 D CB 0.872 41.495 40.800 -0.296 0.000 1.160 32 D HN 0.566 nan 8.370 nan 0.000 0.607 33 G N -1.668 106.667 108.800 -0.775 0.000 3.088 33 G HA2 0.181 4.140 3.960 -0.002 0.000 0.212 33 G HA3 0.181 4.140 3.960 -0.002 0.000 0.212 33 G C 0.736 175.158 174.900 -0.798 0.000 1.173 33 G CA 0.899 45.067 45.100 -1.554 0.000 0.779 33 G HN 0.761 nan 8.290 nan 0.000 0.540 34 T N -3.679 110.598 114.554 -0.462 0.000 2.708 34 T HA 0.534 4.882 4.350 -0.002 0.000 0.256 34 T C 1.265 175.852 174.700 -0.188 0.000 0.946 34 T CA 0.235 62.193 62.100 -0.237 0.000 1.039 34 T CB 1.511 70.284 68.868 -0.158 0.000 1.557 34 T HN 0.063 nan 8.240 nan 0.000 0.576 35 G N 0.522 109.276 108.800 -0.078 0.000 3.609 35 G HA2 0.402 4.360 3.960 -0.002 0.000 0.280 35 G HA3 0.402 4.360 3.960 -0.002 0.000 0.280 35 G C -0.337 174.579 174.900 0.026 0.000 1.155 35 G CA -0.586 44.519 45.100 0.008 0.000 0.876 35 G HN 0.658 nan 8.290 nan 0.000 0.535 36 N N -0.627 118.012 118.700 -0.101 0.000 2.453 36 N HA 0.617 5.356 4.740 -0.002 0.000 0.290 36 N C -0.713 174.638 175.510 -0.265 0.000 1.250 36 N CA -0.828 52.132 53.050 -0.150 0.000 0.815 36 N CB 1.698 40.049 38.487 -0.226 0.000 1.381 36 N HN -0.209 nan 8.380 nan 0.000 0.510 37 L N 1.017 122.076 121.223 -0.274 0.000 2.399 37 L HA 0.526 4.865 4.340 -0.002 0.000 0.266 37 L C 0.401 176.944 176.870 -0.546 0.000 1.114 37 L CA -0.120 54.497 54.840 -0.372 0.000 0.804 37 L CB 0.308 42.292 42.059 -0.125 0.000 1.146 37 L HN 0.497 nan 8.230 nan 0.000 0.451 38 R N 0.944 120.888 120.500 -0.928 0.000 2.837 38 R HA 0.740 5.078 4.340 -0.002 0.000 0.271 38 R C -0.784 174.728 176.300 -1.314 0.000 0.993 38 R CA -0.624 54.783 56.100 -1.154 0.000 0.931 38 R CB 2.265 31.608 30.300 -1.595 0.000 1.206 38 R HN 0.802 nan 8.270 nan 0.000 0.474 39 S N 0.070 115.255 115.700 -0.859 0.000 2.565 39 S HA 0.659 5.128 4.470 -0.002 0.000 0.269 39 S C -1.281 173.242 174.600 -0.130 0.000 1.153 39 S CA -1.003 56.915 58.200 -0.469 0.000 0.835 39 S CB 2.608 65.685 63.200 -0.205 0.000 1.122 39 S HN 0.629 nan 8.310 nan 0.000 0.462 40 K N 0.318 120.797 120.400 0.132 0.000 2.533 40 K HA 0.802 5.121 4.320 -0.002 0.000 0.272 40 K C -0.355 176.478 176.600 0.388 0.000 0.985 40 K CA -1.157 55.246 56.287 0.193 0.000 0.876 40 K CB 1.608 34.166 32.500 0.098 0.000 1.452 40 K HN 0.867 nan 8.250 nan 0.000 0.439 41 G N 0.924 109.944 108.800 0.366 0.000 2.448 41 G HA2 0.675 4.634 3.960 -0.002 0.000 0.324 41 G HA3 0.675 4.634 3.960 -0.002 0.000 0.324 41 G C -1.151 173.918 174.900 0.281 0.000 1.203 41 G CA -1.044 44.261 45.100 0.342 0.000 0.954 41 G HN 0.730 nan 8.290 nan 0.000 0.480 42 R N -0.202 120.349 120.500 0.084 0.000 2.725 42 R HA 0.630 4.969 4.340 -0.002 0.000 0.277 42 R C -0.974 175.277 176.300 -0.082 0.000 0.987 42 R CA -0.746 55.270 56.100 -0.141 0.000 0.901 42 R CB 1.260 31.154 30.300 -0.676 0.000 1.207 42 R HN 0.356 nan 8.270 nan 0.000 0.463 43 T N 3.367 117.875 114.554 -0.077 0.000 2.907 43 T HA 0.343 4.692 4.350 -0.002 0.000 0.298 43 T C 0.103 174.756 174.700 -0.080 0.000 1.017 43 T CA -0.306 61.766 62.100 -0.046 0.000 1.118 43 T CB 0.506 69.357 68.868 -0.029 0.000 0.948 43 T HN 0.287 nan 8.240 nan 0.000 0.531 44 L N 2.770 123.965 121.223 -0.047 0.000 2.354 44 L HA 0.458 4.796 4.340 -0.002 0.000 0.269 44 L C 1.224 178.074 176.870 -0.034 0.000 1.005 44 L CA -1.185 53.623 54.840 -0.054 0.000 0.819 44 L CB 1.810 43.844 42.059 -0.042 0.000 1.311 44 L HN 0.466 nan 8.230 nan 0.000 0.423 45 K N 1.179 121.555 120.400 -0.038 0.000 2.148 45 K HA -0.053 4.265 4.320 -0.002 0.000 0.204 45 K C 0.371 176.961 176.600 -0.018 0.000 1.050 45 K CA 1.174 57.445 56.287 -0.027 0.000 0.942 45 K CB 0.054 32.536 32.500 -0.030 0.000 0.724 45 K HN 0.519 nan 8.250 nan 0.000 0.446 46 K N 0.438 120.826 120.400 -0.019 0.000 2.512 46 K HA 0.193 4.512 4.320 -0.002 0.000 0.263 46 K C -0.774 175.820 176.600 -0.010 0.000 0.966 46 K CA -0.781 55.498 56.287 -0.012 0.000 0.851 46 K CB 2.178 34.669 32.500 -0.015 0.000 1.395 46 K HN -0.202 nan 8.250 nan 0.000 0.440 47 R N 2.858 123.359 120.500 0.001 0.000 2.638 47 R HA 0.001 4.340 4.340 -0.002 0.000 0.268 47 R C -0.271 176.023 176.300 -0.009 0.000 1.006 47 R CA 0.011 56.117 56.100 0.009 0.000 1.088 47 R CB 0.247 30.560 30.300 0.020 0.000 0.950 47 R HN 0.451 nan 8.270 nan 0.000 0.419 48 I N 4.172 124.732 120.570 -0.017 0.000 2.385 48 I HA 0.087 4.256 4.170 -0.002 0.000 0.294 48 I C 1.296 177.406 176.117 -0.011 0.000 0.988 48 I CA 0.033 61.284 61.300 -0.081 0.000 1.265 48 I CB 1.547 39.400 38.000 -0.244 0.000 1.388 48 I HN 0.823 nan 8.210 nan 0.000 0.480 49 T N -0.103 114.441 114.554 -0.016 0.000 3.058 49 T HA 0.218 4.566 4.350 -0.002 0.000 0.278 49 T C 0.360 175.114 174.700 0.091 0.000 0.974 49 T CA -0.179 61.959 62.100 0.063 0.000 0.893 49 T CB 0.136 69.025 68.868 0.035 0.000 1.138 49 T HN 0.611 nan 8.240 nan 0.000 0.529 50 S N 0.223 115.930 115.700 0.012 0.000 2.552 50 S HA 0.466 4.935 4.470 -0.002 0.000 0.272 50 S C 0.639 175.193 174.600 -0.076 0.000 1.150 50 S CA -0.970 57.265 58.200 0.058 0.000 0.849 50 S CB 0.519 63.742 63.200 0.040 0.000 1.113 50 S HN 0.148 nan 8.310 nan 0.000 0.458 51 I N 0.850 121.445 120.570 0.041 0.000 2.315 51 I HA -0.187 3.982 4.170 -0.002 0.000 0.251 51 I C 1.602 177.677 176.117 -0.069 0.000 1.125 51 I CA 1.363 62.639 61.300 -0.039 0.000 1.392 51 I CB -0.696 37.352 38.000 0.081 0.000 1.065 51 I HN 0.635 nan 8.210 nan 0.000 0.424 52 D N 1.157 121.536 120.400 -0.035 0.000 2.221 52 D HA -0.185 4.454 4.640 -0.002 0.000 0.204 52 D C 2.187 178.459 176.300 -0.048 0.000 0.982 52 D CA 1.221 55.203 54.000 -0.030 0.000 0.857 52 D CB -0.195 40.596 40.800 -0.016 0.000 0.934 52 D HN 0.580 nan 8.370 nan 0.000 0.475 53 Q N -0.203 119.548 119.800 -0.080 0.000 2.378 53 Q HA 0.078 4.416 4.340 -0.002 0.000 0.205 53 Q C 0.515 176.464 176.000 -0.085 0.000 0.954 53 Q CA 0.187 55.940 55.803 -0.083 0.000 0.901 53 Q CB 0.313 28.990 28.738 -0.101 0.000 0.981 53 Q HN 0.264 nan 8.270 nan 0.000 0.483 54 L N 3.660 124.822 121.223 -0.102 0.000 2.313 54 L HA 0.239 4.578 4.340 -0.002 0.000 0.282 54 L C -1.949 174.941 176.870 0.033 0.000 1.092 54 L CA -1.896 52.914 54.840 -0.050 0.000 0.831 54 L CB 0.205 42.195 42.059 -0.114 0.000 1.159 54 L HN -0.036 nan 8.230 nan 0.000 0.442 55 P HA 0.116 nan 4.420 nan 0.000 0.274 55 P C -0.344 177.054 177.300 0.164 0.000 1.231 55 P CA -0.434 62.700 63.100 0.057 0.000 0.790 55 P CB 0.958 32.633 31.700 -0.041 0.000 0.951 56 E N 0.180 120.464 120.200 0.140 0.000 2.435 56 E HA 0.138 4.487 4.350 -0.002 0.000 0.256 56 E C -0.749 176.026 176.600 0.290 0.000 1.245 56 E CA 0.338 56.873 56.400 0.225 0.000 0.989 56 E CB 0.333 30.137 29.700 0.173 0.000 0.983 56 E HN 0.424 nan 8.360 nan 0.000 0.480 57 W N 0.430 121.769 121.300 0.063 0.000 2.826 57 W HA 0.261 4.919 4.660 -0.003 0.000 0.410 57 W C -1.567 174.880 176.519 -0.120 0.000 1.128 57 W CA -0.417 56.874 57.345 -0.091 0.000 1.176 57 W CB 0.402 29.671 29.460 -0.319 0.000 1.475 57 W HN 0.696 nan 8.180 nan 0.000 0.588 58 N N 0.696 119.173 118.700 -0.371 0.000 3.116 58 N HA 0.616 5.354 4.740 -0.002 0.000 0.244 58 N C -1.525 173.588 175.510 -0.661 0.000 1.485 58 N CA -0.384 52.309 53.050 -0.596 0.000 0.884 58 N CB 2.626 40.641 38.487 -0.787 0.000 1.415 58 N HN 0.491 nan 8.380 nan 0.000 0.524 59 F N -2.127 117.392 119.950 -0.718 0.000 2.831 59 F HA 0.463 4.989 4.527 -0.002 0.000 0.318 59 F C -1.448 174.129 175.800 -0.372 0.000 1.174 59 F CA -1.078 56.585 58.000 -0.563 0.000 0.918 59 F CB 0.760 39.379 39.000 -0.635 0.000 1.364 59 F HN 0.291 nan 8.300 nan 0.000 0.475 60 D N 0.941 121.311 120.400 -0.050 0.000 2.422 60 D HA 0.266 4.904 4.640 -0.002 0.000 0.227 60 D C 1.226 177.524 176.300 -0.003 0.000 1.190 60 D CA 0.232 54.169 54.000 -0.105 0.000 0.905 60 D CB 1.145 41.931 40.800 -0.022 0.000 1.034 60 D HN 0.869 nan 8.370 nan 0.000 0.507 61 G N 2.309 110.946 108.800 -0.271 0.000 2.498 61 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.219 61 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.219 61 G C 1.413 176.331 174.900 0.030 0.000 1.119 61 G CA 0.971 46.013 45.100 -0.097 0.000 0.766 61 G HN 0.535 nan 8.290 nan 0.000 0.552 62 S N -0.100 115.589 115.700 -0.017 0.000 2.489 62 S HA 0.049 4.518 4.470 -0.002 0.000 0.228 62 S C 2.080 176.692 174.600 0.020 0.000 0.995 62 S CA 1.183 59.378 58.200 -0.009 0.000 0.934 62 S CB -0.034 63.147 63.200 -0.031 0.000 0.771 62 S HN 0.132 nan 8.310 nan 0.000 0.522 63 S N 1.384 117.114 115.700 0.050 0.000 2.593 63 S HA 0.101 4.569 4.470 -0.002 0.000 0.217 63 S C 1.366 175.994 174.600 0.046 0.000 0.966 63 S CA 0.722 58.948 58.200 0.045 0.000 0.914 63 S CB 0.161 63.392 63.200 0.051 0.000 0.776 63 S HN 0.906 nan 8.310 nan 0.000 0.523 64 T N -1.537 113.066 114.554 0.082 0.000 3.111 64 T HA 0.266 4.615 4.350 -0.002 0.000 0.284 64 T C 0.246 174.930 174.700 -0.026 0.000 0.983 64 T CA -0.349 61.775 62.100 0.040 0.000 0.900 64 T CB -0.217 68.739 68.868 0.146 0.000 1.132 64 T HN 0.122 nan 8.240 nan 0.000 0.531 65 N N 1.683 120.380 118.700 -0.006 0.000 2.746 65 N HA -0.170 4.569 4.740 -0.002 0.000 0.250 65 N C 0.252 175.774 175.510 0.020 0.000 1.055 65 N CA 0.996 54.034 53.050 -0.020 0.000 0.699 65 N CB -1.368 37.068 38.487 -0.086 0.000 0.919 65 N HN 0.837 nan 8.380 nan 0.000 0.548 66 Q N -1.830 118.030 119.800 0.099 0.000 2.143 66 Q HA 0.469 4.808 4.340 -0.002 0.000 0.242 66 Q C 0.088 176.154 176.000 0.110 0.000 0.790 66 Q CA 0.553 56.484 55.803 0.214 0.000 0.954 66 Q CB 1.147 30.019 28.738 0.223 0.000 1.155 66 Q HN 0.440 nan 8.270 nan 0.000 0.474 67 A N 0.844 123.678 122.820 0.023 0.000 2.593 67 A HA 0.618 4.936 4.320 -0.002 0.000 0.290 67 A C -2.469 175.056 177.584 -0.098 0.000 1.126 67 A CA -1.088 50.910 52.037 -0.066 0.000 0.695 67 A CB 0.919 19.843 19.000 -0.127 0.000 1.290 67 A HN -0.132 nan 8.150 nan 0.000 0.414 68 P HA 0.257 nan 4.420 nan 0.000 0.245 68 P C 0.689 177.854 177.300 -0.225 0.000 1.199 68 P CA 1.182 64.127 63.100 -0.259 0.000 0.807 68 P CB 0.742 32.134 31.700 -0.513 0.000 1.002 69 G N -0.023 108.642 108.800 -0.225 0.000 2.151 69 G HA2 -0.070 3.888 3.960 -0.002 0.000 0.156 69 G HA3 -0.070 3.888 3.960 -0.002 0.000 0.156 69 G C -0.170 174.775 174.900 0.076 0.000 1.017 69 G CA -0.109 44.969 45.100 -0.037 0.000 0.686 69 G HN 0.680 nan 8.290 nan 0.000 0.503 74 I N 1.997 122.091 120.570 -0.793 0.000 2.707 74 I HA 0.499 4.667 4.170 -0.002 0.000 0.309 74 I C -0.457 175.156 176.117 -0.839 0.000 1.001 74 I CA -0.635 60.231 61.300 -0.724 0.000 1.129 74 I CB 1.164 38.660 38.000 -0.839 0.000 1.308 74 I HN 0.151 nan 8.210 nan 0.000 0.466 75 Y N 4.029 124.132 120.300 -0.328 0.000 2.457 75 Y HA 0.639 5.188 4.550 -0.003 0.000 0.333 75 Y C -0.532 175.352 175.900 -0.027 0.000 1.119 75 Y CA -0.705 57.299 58.100 -0.159 0.000 1.143 75 Y CB 1.223 39.646 38.460 -0.063 0.000 1.230 75 Y HN 0.195 nan 8.280 nan 0.000 0.469 76 L N 3.310 124.633 121.223 0.167 0.000 2.298 76 L HA 0.477 4.816 4.340 -0.002 0.000 0.284 76 L C -0.610 176.434 176.870 0.290 0.000 1.013 76 L CA -0.603 54.364 54.840 0.212 0.000 0.824 76 L CB 1.133 43.310 42.059 0.196 0.000 1.221 76 L HN 0.461 nan 8.230 nan 0.000 0.418 77 K N 4.792 125.354 120.400 0.268 0.000 2.292 77 K HA 0.373 4.692 4.320 -0.002 0.000 0.270 77 K C -2.420 174.283 176.600 0.172 0.000 1.062 77 K CA -1.774 54.624 56.287 0.185 0.000 0.916 77 K CB 1.228 33.764 32.500 0.061 0.000 1.166 77 K HN 0.158 nan 8.250 nan 0.000 0.458 78 P HA -0.116 nan 4.420 nan 0.000 0.264 78 P C -0.061 177.282 177.300 0.071 0.000 1.183 78 P CA 0.147 63.276 63.100 0.048 0.000 0.763 78 P CB 0.875 32.574 31.700 -0.002 0.000 0.807 79 V N 1.967 121.930 119.914 0.080 0.000 3.251 79 V HA 0.443 4.561 4.120 -0.002 0.000 0.239 79 V C 0.424 176.575 176.094 0.095 0.000 1.332 79 V CA 1.184 63.549 62.300 0.108 0.000 1.224 79 V CB 0.542 32.453 31.823 0.147 0.000 1.004 79 V HN 0.678 nan 8.190 nan 0.000 0.464 80 A N -0.047 122.824 122.820 0.086 0.000 2.606 80 A HA 0.828 5.146 4.320 -0.002 0.000 0.293 80 A C -1.802 175.766 177.584 -0.028 0.000 1.082 80 A CA -0.406 51.625 52.037 -0.011 0.000 0.685 80 A CB 1.715 20.727 19.000 0.019 0.000 1.284 80 A HN 0.623 nan 8.150 nan 0.000 0.408 81 Y N -1.390 118.611 120.300 -0.498 0.000 2.571 81 Y HA 0.852 5.400 4.550 -0.003 0.000 0.341 81 Y C -1.680 173.848 175.900 -0.619 0.000 1.076 81 Y CA -1.539 56.349 58.100 -0.355 0.000 1.029 81 Y CB 0.825 39.191 38.460 -0.156 0.000 1.308 81 Y HN 0.712 nan 8.280 nan 0.000 0.461 82 Y N 0.398 120.732 120.300 0.057 0.000 2.655 82 Y HA 0.675 5.223 4.550 -0.003 0.000 0.336 82 Y C -2.755 173.241 175.900 0.159 0.000 1.154 82 Y CA -3.027 55.081 58.100 0.012 0.000 1.055 82 Y CB 1.916 40.445 38.460 0.116 0.000 1.295 82 Y HN 0.383 nan 8.280 nan 0.000 0.465 83 P HA -0.007 nan 4.420 nan 0.000 0.271 83 P C -0.757 176.797 177.300 0.423 0.000 1.216 83 P CA 0.039 63.305 63.100 0.277 0.000 0.771 83 P CB 0.591 32.304 31.700 0.023 0.000 0.864 84 D N 4.448 125.079 120.400 0.386 0.000 2.336 84 D HA 0.076 4.715 4.640 -0.002 0.000 0.249 84 D C -1.564 174.754 176.300 0.030 0.000 1.213 84 D CA -1.964 52.218 54.000 0.305 0.000 0.870 84 D CB 0.778 41.760 40.800 0.304 0.000 1.076 84 D HN 0.139 nan 8.370 nan 0.000 0.483 85 P HA -0.032 nan 4.420 nan 0.000 0.223 85 P C 0.845 177.572 177.300 -0.955 0.000 1.151 85 P CA 0.770 63.270 63.100 -1.000 0.000 0.787 85 P CB 0.094 30.976 31.700 -1.364 0.000 0.788 86 F N -0.396 119.410 119.950 -0.240 0.000 2.164 86 F HA 0.150 4.676 4.527 -0.002 0.000 0.287 86 F C 2.484 178.225 175.800 -0.098 0.000 1.086 86 F CA 0.741 58.650 58.000 -0.152 0.000 1.249 86 F CB -0.963 37.997 39.000 -0.068 0.000 1.059 86 F HN -0.333 nan 8.300 nan 0.000 0.490 87 R N 0.530 121.129 120.500 0.165 0.000 2.189 87 R HA 0.033 4.372 4.340 -0.002 0.000 0.218 87 R C 0.640 176.968 176.300 0.047 0.000 1.074 87 R CA 0.278 56.444 56.100 0.110 0.000 0.991 87 R CB -0.249 30.143 30.300 0.153 0.000 0.883 87 R HN 0.283 nan 8.270 nan 0.000 0.457 88 R N -1.577 118.917 120.500 -0.010 0.000 3.596 88 R HA -0.295 4.044 4.340 -0.002 0.000 0.573 88 R C 0.878 177.250 176.300 0.121 0.000 0.241 88 R CA 1.036 57.141 56.100 0.007 0.000 1.773 88 R CB -1.510 28.720 30.300 -0.116 0.000 0.930 88 R HN 0.493 nan 8.270 nan 0.000 0.597 89 G N -0.150 108.735 108.800 0.142 0.000 2.564 89 G HA2 -0.318 3.640 3.960 -0.002 0.000 0.273 89 G HA3 -0.318 3.640 3.960 -0.002 0.000 0.273 89 G C -0.118 174.861 174.900 0.133 0.000 1.242 89 G CA 0.630 45.799 45.100 0.116 0.000 0.951 89 G HN 0.708 nan 8.290 nan 0.000 0.564 90 D N 1.840 122.300 120.400 0.099 0.000 2.319 90 D HA 0.106 4.745 4.640 -0.002 0.000 0.230 90 D C 0.954 177.324 176.300 0.117 0.000 1.094 90 D CA -0.001 54.057 54.000 0.097 0.000 0.856 90 D CB -0.272 40.569 40.800 0.067 0.000 0.915 90 D HN 0.301 nan 8.370 nan 0.000 0.517 91 N N 1.213 119.993 118.700 0.134 0.000 2.482 91 N HA 0.188 4.927 4.740 -0.002 0.000 0.260 91 N C 0.289 175.922 175.510 0.205 0.000 1.236 91 N CA 0.045 53.187 53.050 0.153 0.000 0.938 91 N CB 1.829 40.403 38.487 0.145 0.000 1.128 91 N HN 0.197 nan 8.380 nan 0.000 0.448 92 I N -1.437 119.265 120.570 0.221 0.000 2.802 92 I HA 0.413 4.582 4.170 -0.002 0.000 0.298 92 I C -1.428 174.866 176.117 0.295 0.000 1.176 92 I CA -0.793 60.673 61.300 0.277 0.000 1.025 92 I CB 2.078 40.243 38.000 0.274 0.000 1.243 92 I HN 0.019 nan 8.210 nan 0.000 0.424 93 V N 6.275 126.405 119.914 0.360 0.000 2.398 93 V HA 0.426 4.544 4.120 -0.002 0.000 0.286 93 V C -0.102 176.151 176.094 0.265 0.000 1.026 93 V CA -0.551 61.945 62.300 0.327 0.000 0.868 93 V CB 1.553 33.641 31.823 0.440 0.000 0.982 93 V HN 0.524 nan 8.190 nan 0.000 0.443 94 V N 6.112 126.078 119.914 0.086 0.000 2.350 94 V HA 0.340 4.458 4.120 -0.002 0.000 0.285 94 V C -0.250 175.809 176.094 -0.059 0.000 1.014 94 V CA -0.585 61.679 62.300 -0.061 0.000 0.831 94 V CB 1.543 33.059 31.823 -0.513 0.000 1.000 94 V HN 0.686 nan 8.190 nan 0.000 0.433 95 L N 5.846 127.112 121.223 0.072 0.000 2.369 95 L HA 0.690 5.028 4.340 -0.002 0.000 0.279 95 L C 0.402 177.320 176.870 0.081 0.000 1.108 95 L CA 0.422 55.316 54.840 0.090 0.000 0.852 95 L CB 0.462 42.637 42.059 0.193 0.000 1.169 95 L HN 0.737 nan 8.230 nan 0.000 0.452 96 A N 4.786 127.677 122.820 0.118 0.000 2.350 96 A HA 0.910 5.228 4.320 -0.002 0.000 0.324 96 A C -0.452 177.242 177.584 0.185 0.000 1.118 96 A CA -0.206 51.930 52.037 0.166 0.000 0.783 96 A CB 1.160 20.311 19.000 0.251 0.000 1.236 96 A HN 1.020 nan 8.150 nan 0.000 0.457 97 A N 0.509 123.446 122.820 0.195 0.000 2.303 97 A HA 0.564 4.882 4.320 -0.002 0.000 0.317 97 A C -0.194 177.493 177.584 0.171 0.000 1.149 97 A CA -0.339 51.790 52.037 0.154 0.000 0.822 97 A CB 0.263 19.382 19.000 0.199 0.000 1.131 97 A HN 0.976 nan 8.150 nan 0.000 0.493 98 C N 1.538 120.839 119.300 0.002 0.000 2.285 98 C HA 0.565 5.023 4.460 -0.002 0.000 0.335 98 C C -0.630 174.243 174.990 -0.195 0.000 1.267 98 C CA -0.203 58.822 59.018 0.011 0.000 1.762 98 C CB -1.828 25.947 27.740 0.059 0.000 2.365 98 C HN 0.675 nan 8.230 nan 0.000 0.527 99 Y N 2.712 123.021 120.300 0.015 0.000 2.376 99 Y HA 0.343 4.891 4.550 -0.003 0.000 0.340 99 Y C 0.767 176.669 175.900 0.003 0.000 0.965 99 Y CA -0.645 57.447 58.100 -0.013 0.000 1.078 99 Y CB 0.962 39.396 38.460 -0.043 0.000 1.193 99 Y HN 0.632 nan 8.280 nan 0.000 0.452 100 N N 2.337 121.086 118.700 0.081 0.000 2.326 100 N HA -0.069 4.670 4.740 -0.002 0.000 0.239 100 N C 0.806 176.351 175.510 0.058 0.000 1.301 100 N CA 0.079 53.161 53.050 0.053 0.000 0.909 100 N CB 0.474 38.963 38.487 0.004 0.000 1.156 100 N HN 0.749 nan 8.380 nan 0.000 0.462 101 N N 0.614 119.344 118.700 0.049 0.000 2.585 101 N HA -0.140 4.598 4.740 -0.002 0.000 0.188 101 N C -0.083 175.372 175.510 -0.091 0.000 1.102 101 N CA 0.740 53.753 53.050 -0.061 0.000 0.920 101 N CB -0.158 38.345 38.487 0.026 0.000 0.963 101 N HN 0.418 nan 8.380 nan 0.000 0.447 102 D N 0.615 120.989 120.400 -0.043 0.000 2.178 102 D HA -0.009 4.629 4.640 -0.002 0.000 0.202 102 D C 1.655 177.921 176.300 -0.056 0.000 0.974 102 D CA 1.730 55.706 54.000 -0.041 0.000 0.841 102 D CB -0.373 40.416 40.800 -0.018 0.000 0.953 102 D HN 0.529 nan 8.370 nan 0.000 0.478 103 G N -0.049 108.723 108.800 -0.046 0.000 2.218 103 G HA2 -0.233 3.725 3.960 -0.002 0.000 0.216 103 G HA3 -0.233 3.725 3.960 -0.002 0.000 0.216 103 G C 0.547 175.486 174.900 0.064 0.000 0.994 103 G CA 0.362 45.435 45.100 -0.046 0.000 0.637 103 G HN 0.490 nan 8.290 nan 0.000 0.505 104 T N 0.607 115.193 114.554 0.053 0.000 2.913 104 T HA 0.548 4.897 4.350 -0.002 0.000 0.297 104 T C -2.602 172.121 174.700 0.038 0.000 1.029 104 T CA -1.349 60.780 62.100 0.048 0.000 1.104 104 T CB 1.871 70.741 68.868 0.003 0.000 0.964 104 T HN 0.087 nan 8.240 nan 0.000 0.532 105 P HA 0.187 nan 4.420 nan 0.000 0.271 105 P C 0.183 177.351 177.300 -0.221 0.000 1.233 105 P CA -0.318 62.524 63.100 -0.430 0.000 0.764 105 P CB 0.193 31.676 31.700 -0.361 0.000 0.825 106 N N 3.097 121.667 118.700 -0.216 0.000 2.226 106 N HA -0.143 4.595 4.740 -0.002 0.000 0.232 106 N C 1.248 176.695 175.510 -0.104 0.000 1.255 106 N CA 0.610 53.604 53.050 -0.094 0.000 0.855 106 N CB 0.478 38.955 38.487 -0.016 0.000 1.095 106 N HN 0.210 nan 8.380 nan 0.000 0.444 107 K N 0.780 121.093 120.400 -0.145 0.000 2.077 107 K HA -0.228 4.090 4.320 -0.002 0.000 0.213 107 K C 0.845 177.179 176.600 -0.444 0.000 1.051 107 K CA 1.793 57.850 56.287 -0.383 0.000 0.929 107 K CB -0.326 31.705 32.500 -0.781 0.000 0.715 107 K HN 0.550 nan 8.250 nan 0.000 0.451 108 F N 0.229 120.110 119.950 -0.115 0.000 2.660 108 F HA 0.125 4.650 4.527 -0.002 0.000 0.302 108 F C 0.577 176.071 175.800 -0.510 0.000 1.103 108 F CA -0.629 57.175 58.000 -0.326 0.000 1.340 108 F CB -0.009 38.863 39.000 -0.214 0.000 1.048 108 F HN -0.084 nan 8.300 nan 0.000 0.551 109 N N 0.844 119.425 118.700 -0.198 0.000 2.437 109 N HA 0.022 4.761 4.740 -0.002 0.000 0.243 109 N C 0.178 175.666 175.510 -0.037 0.000 1.041 109 N CA 0.202 53.128 53.050 -0.207 0.000 0.940 109 N CB 0.122 38.434 38.487 -0.292 0.000 1.133 109 N HN 0.147 nan 8.380 nan 0.000 0.506 110 H N 2.158 121.224 119.070 -0.006 0.000 2.672 110 H HA 0.172 4.726 4.556 -0.002 0.000 0.277 110 H C 1.436 176.713 175.328 -0.085 0.000 1.074 110 H CA -0.123 55.946 56.048 0.035 0.000 1.173 110 H CB 0.467 30.333 29.762 0.173 0.000 1.558 110 H HN 0.564 nan 8.280 nan 0.000 0.539 111 R N 0.192 120.520 120.500 -0.287 0.000 2.073 111 R HA -0.132 4.206 4.340 -0.002 0.000 0.229 111 R C 1.861 178.078 176.300 -0.137 0.000 1.120 111 R CA 1.203 56.908 56.100 -0.659 0.000 0.967 111 R CB 0.013 29.772 30.300 -0.901 0.000 0.862 111 R HN 0.260 nan 8.270 nan 0.000 0.436 112 H N 0.417 119.427 119.070 -0.099 0.000 2.293 112 H HA -0.122 4.432 4.556 -0.003 0.000 0.300 112 H C 1.879 177.232 175.328 0.042 0.000 1.082 112 H CA 2.235 58.296 56.048 0.022 0.000 1.308 112 H CB -0.066 29.726 29.762 0.050 0.000 1.375 112 H HN 0.241 nan 8.280 nan 0.000 0.495 113 E N 0.235 120.458 120.200 0.039 0.000 2.049 113 E HA -0.204 4.145 4.350 -0.002 0.000 0.198 113 E C 2.325 178.886 176.600 -0.064 0.000 1.007 113 E CA 1.662 58.051 56.400 -0.019 0.000 0.809 113 E CB -0.684 29.040 29.700 0.040 0.000 0.749 113 E HN 0.558 nan 8.360 nan 0.000 0.450 114 A N 0.732 123.546 122.820 -0.009 0.000 1.908 114 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 114 A C 2.466 180.008 177.584 -0.070 0.000 1.181 114 A CA 2.451 54.449 52.037 -0.065 0.000 0.627 114 A CB -1.215 17.886 19.000 0.170 0.000 0.818 114 A HN 0.410 nan 8.150 nan 0.000 0.445 115 A N -0.090 122.793 122.820 0.104 0.000 1.903 115 A HA -0.271 4.047 4.320 -0.002 0.000 0.219 115 A C 2.078 179.700 177.584 0.063 0.000 1.191 115 A CA 2.179 54.329 52.037 0.189 0.000 0.638 115 A CB -0.582 18.470 19.000 0.086 0.000 0.823 115 A HN 0.597 nan 8.150 nan 0.000 0.451 116 K N -0.678 119.668 120.400 -0.090 0.000 2.015 116 K HA -0.187 4.131 4.320 -0.002 0.000 0.216 116 K C 1.911 178.489 176.600 -0.037 0.000 1.052 116 K CA 1.815 58.052 56.287 -0.084 0.000 0.937 116 K CB -0.521 31.909 32.500 -0.117 0.000 0.719 116 K HN 0.464 nan 8.250 nan 0.000 0.446 117 L N -0.188 120.980 121.223 -0.092 0.000 2.012 117 L HA -0.203 4.135 4.340 -0.002 0.000 0.210 117 L C 2.341 179.238 176.870 0.045 0.000 1.073 117 L CA 1.297 56.101 54.840 -0.060 0.000 0.748 117 L CB -0.380 41.559 42.059 -0.200 0.000 0.891 117 L HN 0.100 nan 8.230 nan 0.000 0.431 118 F N -0.388 119.675 119.950 0.188 0.000 2.171 118 F HA -0.186 4.340 4.527 -0.002 0.000 0.300 118 F C 2.509 178.398 175.800 0.148 0.000 1.090 118 F CA 0.982 59.103 58.000 0.202 0.000 1.293 118 F CB -1.165 37.958 39.000 0.204 0.000 1.013 118 F HN 0.028 nan 8.300 nan 0.000 0.486 119 A N 0.015 122.983 122.820 0.247 0.000 1.898 119 A HA 0.023 4.341 4.320 -0.002 0.000 0.216 119 A C 2.460 180.088 177.584 0.073 0.000 1.181 119 A CA 1.572 53.695 52.037 0.143 0.000 0.620 119 A CB -1.259 17.795 19.000 0.091 0.000 0.819 119 A HN 0.281 nan 8.150 nan 0.000 0.442 120 A N -0.853 121.972 122.820 0.009 0.000 1.883 120 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 120 A C 1.722 179.185 177.584 -0.201 0.000 1.186 120 A CA 1.449 53.397 52.037 -0.149 0.000 0.624 120 A CB -0.818 18.011 19.000 -0.285 0.000 0.822 120 A HN 0.657 nan 8.150 nan 0.000 0.444 121 H N -0.600 118.524 119.070 0.091 0.000 2.568 121 H HA 0.184 4.739 4.556 -0.003 0.000 0.302 121 H C 1.061 176.458 175.328 0.116 0.000 1.065 121 H CA 0.147 56.252 56.048 0.095 0.000 1.140 121 H CB 0.071 29.896 29.762 0.106 0.000 1.474 121 H HN 0.560 nan 8.280 nan 0.000 0.545 122 K N 0.569 121.074 120.400 0.175 0.000 2.127 122 K HA -0.206 4.113 4.320 -0.002 0.000 0.212 122 K C 1.250 177.921 176.600 0.118 0.000 1.050 122 K CA 1.919 58.295 56.287 0.149 0.000 0.929 122 K CB 0.173 32.734 32.500 0.101 0.000 0.715 122 K HN 0.252 nan 8.250 nan 0.000 0.457 123 D N 0.342 120.798 120.400 0.093 0.000 2.178 123 D HA -0.139 4.499 4.640 -0.002 0.000 0.201 123 D C 1.647 177.972 176.300 0.041 0.000 0.980 123 D CA 1.131 55.165 54.000 0.057 0.000 0.842 123 D CB -0.061 40.765 40.800 0.042 0.000 0.948 123 D HN 0.268 nan 8.370 nan 0.000 0.472 124 E N 0.406 120.650 120.200 0.073 0.000 2.274 124 E HA -0.044 4.304 4.350 -0.002 0.000 0.194 124 E C -0.255 176.326 176.600 -0.032 0.000 0.996 124 E CA 0.180 56.590 56.400 0.017 0.000 0.840 124 E CB 0.056 29.785 29.700 0.047 0.000 0.772 124 E HN 0.242 nan 8.360 nan 0.000 0.491 125 E N 0.369 120.588 120.200 0.032 0.000 2.240 125 E HA -0.222 4.126 4.350 -0.002 0.000 0.194 125 E C -0.705 175.862 176.600 -0.056 0.000 1.385 125 E CA 0.139 56.555 56.400 0.027 0.000 0.686 125 E CB -1.854 27.813 29.700 -0.054 0.000 1.125 125 E HN 0.387 nan 8.360 nan 0.000 0.359 126 I N -0.680 119.905 120.570 0.024 0.000 2.710 126 I HA 0.112 4.280 4.170 -0.002 0.000 0.286 126 I C 0.653 176.744 176.117 -0.043 0.000 1.181 126 I CA 0.282 61.506 61.300 -0.128 0.000 1.430 126 I CB 0.183 38.089 38.000 -0.155 0.000 1.367 126 I HN 0.052 nan 8.210 nan 0.000 0.577 127 W N 5.600 126.598 121.300 -0.504 0.000 2.666 127 W HA 0.609 5.268 4.660 -0.001 0.000 0.334 127 W C -0.780 175.343 176.519 -0.660 0.000 1.051 127 W CA -1.044 56.042 57.345 -0.432 0.000 1.224 127 W CB 1.087 30.423 29.460 -0.206 0.000 1.405 127 W HN 0.183 nan 8.180 nan 0.000 0.513 128 F N 0.834 120.856 119.950 0.120 0.000 2.577 128 F HA 0.781 5.306 4.527 -0.003 0.000 0.318 128 F C 0.686 176.453 175.800 -0.054 0.000 1.065 128 F CA -1.465 56.545 58.000 0.017 0.000 0.929 128 F CB 2.175 41.179 39.000 0.007 0.000 1.237 128 F HN 0.318 nan 8.300 nan 0.000 0.468 129 G N 2.646 111.515 108.800 0.115 0.000 2.753 129 G HA2 0.607 4.566 3.960 -0.002 0.000 0.282 129 G HA3 0.607 4.566 3.960 -0.002 0.000 0.282 129 G C -1.610 173.285 174.900 -0.008 0.000 1.512 129 G CA -0.573 44.526 45.100 -0.002 0.000 1.076 129 G HN 0.521 nan 8.290 nan 0.000 0.545 130 L N 1.406 122.605 121.223 -0.039 0.000 2.325 130 L HA 0.497 4.835 4.340 -0.002 0.000 0.279 130 L C 0.031 176.826 176.870 -0.125 0.000 1.054 130 L CA -0.731 54.057 54.840 -0.087 0.000 0.804 130 L CB 1.994 43.963 42.059 -0.150 0.000 1.200 130 L HN 0.501 nan 8.230 nan 0.000 0.436 131 E N 2.447 122.573 120.200 -0.124 0.000 2.103 131 E HA 0.158 4.506 4.350 -0.002 0.000 0.254 131 E C -0.816 175.630 176.600 -0.255 0.000 0.940 131 E CA -0.511 55.785 56.400 -0.174 0.000 0.771 131 E CB 1.335 30.958 29.700 -0.128 0.000 1.153 131 E HN 0.315 nan 8.360 nan 0.000 0.428 132 Q N 3.062 122.599 119.800 -0.438 0.000 2.323 132 Q HA 0.054 4.392 4.340 -0.002 0.000 0.257 132 Q C -0.733 175.138 176.000 -0.216 0.000 1.022 132 Q CA 0.308 55.844 55.803 -0.445 0.000 0.919 132 Q CB 0.426 28.604 28.738 -0.933 0.000 1.220 132 Q HN 0.320 nan 8.270 nan 0.000 0.427 133 E N 3.478 123.645 120.200 -0.055 0.000 2.277 133 E HA 0.407 4.755 4.350 -0.002 0.000 0.274 133 E C -0.989 175.700 176.600 0.149 0.000 1.022 133 E CA -0.637 55.769 56.400 0.009 0.000 0.853 133 E CB 0.971 30.635 29.700 -0.060 0.000 1.086 133 E HN 0.659 nan 8.360 nan 0.000 0.397 134 Y N -2.063 118.193 120.300 -0.075 0.000 2.655 134 Y HA 0.651 5.199 4.550 -0.003 0.000 0.336 134 Y C -0.822 175.022 175.900 -0.092 0.000 1.154 134 Y CA -1.179 56.796 58.100 -0.208 0.000 1.055 134 Y CB 1.428 39.599 38.460 -0.482 0.000 1.295 134 Y HN 0.195 nan 8.280 nan 0.000 0.465 135 T N 2.555 117.096 114.554 -0.022 0.000 2.893 135 T HA 0.544 4.892 4.350 -0.002 0.000 0.293 135 T C -0.773 173.972 174.700 0.076 0.000 1.027 135 T CA -0.762 61.322 62.100 -0.027 0.000 0.988 135 T CB 1.443 70.321 68.868 0.017 0.000 1.043 135 T HN 0.614 nan 8.240 nan 0.000 0.461 136 L N 2.465 123.662 121.223 -0.043 0.000 2.375 136 L HA 0.674 5.012 4.340 -0.002 0.000 0.271 136 L C -0.903 175.874 176.870 -0.156 0.000 1.107 136 L CA -0.616 54.211 54.840 -0.021 0.000 0.806 136 L CB 0.618 42.644 42.059 -0.054 0.000 1.146 136 L HN 0.579 nan 8.230 nan 0.000 0.447 137 F N -0.615 119.295 119.950 -0.067 0.000 2.601 137 F HA 0.271 4.796 4.527 -0.003 0.000 0.309 137 F C 0.201 176.051 175.800 0.082 0.000 1.089 137 F CA -0.972 57.004 58.000 -0.040 0.000 0.940 137 F CB 1.689 40.632 39.000 -0.096 0.000 1.273 137 F HN 0.400 nan 8.300 nan 0.000 0.450 138 D N 1.326 121.875 120.400 0.247 0.000 2.383 138 D HA -0.021 4.617 4.640 -0.002 0.000 0.233 138 D C 1.209 177.584 176.300 0.126 0.000 1.233 138 D CA 0.390 54.520 54.000 0.216 0.000 0.881 138 D CB 0.525 41.443 40.800 0.197 0.000 1.212 138 D HN 0.365 nan 8.370 nan 0.000 0.467 139 M N 0.762 120.357 119.600 -0.008 0.000 2.446 139 M HA -0.144 4.334 4.480 -0.002 0.000 0.263 139 M C 0.588 176.687 176.300 -0.335 0.000 1.066 139 M CA 1.178 56.340 55.300 -0.230 0.000 1.087 139 M CB -0.499 31.848 32.600 -0.422 0.000 1.406 139 M HN 0.421 nan 8.290 nan 0.000 0.459 140 Y N -0.331 119.994 120.300 0.041 0.000 2.607 140 Y HA 0.146 4.695 4.550 -0.002 0.000 0.266 140 Y C 0.266 176.184 175.900 0.030 0.000 1.178 140 Y CA -0.932 57.179 58.100 0.019 0.000 1.226 140 Y CB -0.095 38.365 38.460 0.001 0.000 1.144 140 Y HN 0.253 nan 8.280 nan 0.000 0.528 141 D N 0.582 121.078 120.400 0.160 0.000 2.870 141 D HA -0.176 4.463 4.640 -0.002 0.000 0.228 141 D C -1.077 175.394 176.300 0.284 0.000 1.147 141 D CA 1.058 55.155 54.000 0.162 0.000 0.757 141 D CB -0.774 40.040 40.800 0.022 0.000 1.091 141 D HN 0.384 nan 8.370 nan 0.000 0.429 142 D N -0.392 120.146 120.400 0.230 0.000 2.252 142 D HA 0.347 4.985 4.640 -0.002 0.000 0.245 142 D C 0.728 176.847 176.300 -0.303 0.000 1.009 142 D CA -0.651 53.362 54.000 0.021 0.000 0.870 142 D CB 1.786 42.553 40.800 -0.055 0.000 1.251 142 D HN -0.210 nan 8.370 nan 0.000 0.460 143 V N 1.914 121.319 119.914 -0.848 0.000 2.644 143 V HA -0.193 3.925 4.120 -0.002 0.000 0.305 143 V C 0.200 175.765 176.094 -0.882 0.000 1.053 143 V CA 0.329 61.729 62.300 -1.500 0.000 1.186 143 V CB -0.486 29.994 31.823 -2.239 0.000 0.895 143 V HN 0.447 nan 8.190 nan 0.000 0.490 144 Y N 4.521 124.352 120.300 -0.782 0.000 2.650 144 Y HA 0.395 4.944 4.550 -0.002 0.000 0.331 144 Y C 1.301 176.996 175.900 -0.342 0.000 1.165 144 Y CA 1.210 59.084 58.100 -0.377 0.000 1.473 144 Y CB 0.236 38.566 38.460 -0.217 0.000 1.224 144 Y HN 0.961 nan 8.280 nan 0.000 0.533 145 G N 3.562 111.922 108.800 -0.734 0.000 2.199 145 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.254 145 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.254 145 G C -0.217 174.488 174.900 -0.324 0.000 0.982 145 G CA -0.102 44.672 45.100 -0.544 0.000 0.632 145 G HN 0.607 nan 8.290 nan 0.000 0.529 146 W N 1.728 122.662 121.300 -0.610 0.000 2.181 146 W HA 0.546 5.204 4.660 -0.003 0.000 0.335 146 W C -1.506 174.820 176.519 -0.321 0.000 1.310 146 W CA -1.953 55.097 57.345 -0.491 0.000 1.226 146 W CB -0.477 28.668 29.460 -0.526 0.000 1.155 146 W HN -0.015 nan 8.180 nan 0.000 0.565 147 P HA -0.144 nan 4.420 nan 0.000 0.264 147 P C -0.433 176.819 177.300 -0.080 0.000 1.156 147 P CA 0.625 63.680 63.100 -0.075 0.000 0.756 147 P CB 0.290 31.941 31.700 -0.081 0.000 0.764 148 K N 2.740 123.098 120.400 -0.072 0.000 2.382 148 K HA 0.276 4.594 4.320 -0.002 0.000 0.286 148 K C 1.365 177.916 176.600 -0.082 0.000 1.062 148 K CA 0.334 56.573 56.287 -0.081 0.000 1.000 148 K CB -0.519 31.938 32.500 -0.071 0.000 0.954 148 K HN 0.795 nan 8.250 nan 0.000 0.470 149 G N 2.384 111.122 108.800 -0.103 0.000 2.245 149 G HA2 -0.297 3.661 3.960 -0.002 0.000 0.264 149 G HA3 -0.297 3.661 3.960 -0.002 0.000 0.264 149 G C 0.501 175.322 174.900 -0.132 0.000 0.985 149 G CA 0.182 45.222 45.100 -0.099 0.000 0.625 149 G HN 0.854 nan 8.290 nan 0.000 0.536 150 G N -1.396 107.311 108.800 -0.155 0.000 3.135 150 G HA2 0.710 4.668 3.960 -0.002 0.000 0.159 150 G HA3 0.710 4.668 3.960 -0.002 0.000 0.159 150 G C -0.972 173.693 174.900 -0.391 0.000 1.244 150 G CA -0.787 44.217 45.100 -0.161 0.000 0.965 150 G HN 0.455 nan 8.290 nan 0.000 0.599 151 Y N 0.146 120.414 120.300 -0.054 0.000 2.562 151 Y HA 0.487 5.036 4.550 -0.002 0.000 0.345 151 Y C -1.909 173.802 175.900 -0.315 0.000 1.045 151 Y CA -1.490 56.476 58.100 -0.224 0.000 1.028 151 Y CB 2.230 40.677 38.460 -0.023 0.000 1.297 151 Y HN 0.358 nan 8.280 nan 0.000 0.463 152 P HA 0.239 nan 4.420 nan 0.000 0.275 152 P C -0.458 176.868 177.300 0.044 0.000 1.270 152 P CA -0.323 62.608 63.100 -0.281 0.000 0.791 152 P CB 0.509 31.828 31.700 -0.634 0.000 1.089 153 A N 0.649 123.567 122.820 0.164 0.000 2.455 153 A HA 0.328 4.646 4.320 -0.002 0.000 0.244 153 A C -1.981 175.763 177.584 0.266 0.000 1.099 153 A CA -0.657 51.483 52.037 0.170 0.000 0.786 153 A CB -1.885 17.186 19.000 0.118 0.000 1.051 153 A HN 0.432 nan 8.150 nan 0.000 0.508 154 P HA 0.196 nan 4.420 nan 0.000 0.274 154 P C -0.466 176.930 177.300 0.161 0.000 1.246 154 P CA -0.322 62.782 63.100 0.007 0.000 0.795 154 P CB 0.339 31.972 31.700 -0.112 0.000 1.006 155 Q N -0.072 119.785 119.800 0.095 0.000 2.479 155 Q HA 0.328 4.666 4.340 -0.002 0.000 0.267 155 Q C 1.069 177.121 176.000 0.086 0.000 1.071 155 Q CA 1.270 57.236 55.803 0.271 0.000 0.935 155 Q CB -0.033 28.801 28.738 0.160 0.000 1.295 155 Q HN 0.820 nan 8.270 nan 0.000 0.476 156 G N 1.122 109.966 108.800 0.073 0.000 3.898 156 G HA2 -0.154 3.804 3.960 -0.002 0.000 0.196 156 G HA3 -0.154 3.804 3.960 -0.002 0.000 0.196 156 G C -1.716 173.121 174.900 -0.105 0.000 1.322 156 G CA 0.024 45.102 45.100 -0.037 0.000 0.942 156 G HN 0.634 nan 8.290 nan 0.000 0.400 157 P HA 0.297 nan 4.420 nan 0.000 0.255 157 P C 0.460 177.527 177.300 -0.389 0.000 1.248 157 P CA 0.519 63.391 63.100 -0.381 0.000 0.807 157 P CB -0.053 31.339 31.700 -0.513 0.000 1.150 158 Y N -1.475 118.844 120.300 0.032 0.000 2.479 158 Y HA 0.108 4.656 4.550 -0.003 0.000 0.283 158 Y C 1.335 177.205 175.900 -0.050 0.000 1.109 158 Y CA -0.692 57.400 58.100 -0.014 0.000 1.239 158 Y CB -1.141 37.336 38.460 0.028 0.000 1.108 158 Y HN -0.171 nan 8.280 nan 0.000 0.548 159 Y N 1.163 121.485 120.300 0.037 0.000 2.745 159 Y HA 0.057 4.606 4.550 -0.002 0.000 0.335 159 Y C 0.792 176.659 175.900 -0.055 0.000 1.212 159 Y CA -0.602 57.480 58.100 -0.030 0.000 1.535 159 Y CB -0.119 38.334 38.460 -0.010 0.000 1.220 159 Y HN 0.364 nan 8.280 nan 0.000 0.531 160 C N 4.327 123.263 119.300 -0.607 0.000 4.274 160 C HA -0.199 4.259 4.460 -0.002 0.000 0.297 160 C C 1.314 176.170 174.990 -0.223 0.000 1.446 160 C CA 0.468 59.200 59.018 -0.475 0.000 2.016 160 C CB -2.428 24.944 27.740 -0.614 0.000 1.273 160 C HN 1.295 nan 8.230 nan 0.000 0.782 161 G N -0.406 108.289 108.800 -0.175 0.000 2.594 161 G HA2 0.453 4.412 3.960 -0.002 0.000 0.243 161 G HA3 0.453 4.412 3.960 -0.002 0.000 0.243 161 G C -0.450 174.409 174.900 -0.067 0.000 1.229 161 G CA 0.637 45.676 45.100 -0.102 0.000 0.843 161 G HN 1.623 nan 8.290 nan 0.000 0.578 162 V N 0.430 120.314 119.914 -0.049 0.000 2.817 162 V HA 0.869 4.987 4.120 -0.002 0.000 0.303 162 V C -0.084 175.992 176.094 -0.030 0.000 1.151 162 V CA 0.861 63.148 62.300 -0.023 0.000 0.929 162 V CB 1.319 33.137 31.823 -0.008 0.000 1.030 162 V HN 2.482 nan 8.190 nan 0.000 0.427 163 G N 3.903 112.690 108.800 -0.023 0.000 2.402 163 G HA2 0.515 4.474 3.960 -0.002 0.000 0.666 163 G HA3 0.515 4.474 3.960 -0.002 0.000 0.666 163 G C 0.447 175.322 174.900 -0.042 0.000 1.402 163 G CA -0.027 45.056 45.100 -0.029 0.000 0.920 163 G HN 2.068 nan 8.290 nan 0.000 0.651 164 A N 0.027 122.827 122.820 -0.033 0.000 1.903 164 A HA 0.162 4.480 4.320 -0.002 0.000 0.219 164 A C 2.628 180.155 177.584 -0.094 0.000 1.191 164 A CA 3.033 55.046 52.037 -0.039 0.000 0.638 164 A CB -0.747 18.246 19.000 -0.013 0.000 0.823 164 A HN 2.323 nan 8.150 nan 0.000 0.451 165 G N -1.726 107.026 108.800 -0.080 0.000 2.880 165 G HA2 0.071 4.029 3.960 -0.002 0.000 0.209 165 G HA3 0.071 4.029 3.960 -0.002 0.000 0.209 165 G C 1.277 176.090 174.900 -0.144 0.000 1.157 165 G CA 0.360 45.401 45.100 -0.098 0.000 0.779 165 G HN 0.434 nan 8.290 nan 0.000 0.539 166 K N -0.151 120.175 120.400 -0.124 0.000 2.400 166 K HA 0.269 4.587 4.320 -0.002 0.000 0.194 166 K C -0.200 176.384 176.600 -0.028 0.000 1.033 166 K CA 0.129 56.395 56.287 -0.034 0.000 1.021 166 K CB 1.064 33.515 32.500 -0.081 0.000 0.808 166 K HN 0.204 nan 8.250 nan 0.000 0.505 167 V N 0.532 120.288 119.914 -0.264 0.000 3.048 167 V HA 0.331 4.450 4.120 -0.002 0.000 0.303 167 V C -1.989 173.934 176.094 -0.285 0.000 1.214 167 V CA -0.983 61.207 62.300 -0.184 0.000 0.984 167 V CB 2.093 33.905 31.823 -0.018 0.000 1.054 167 V HN 0.044 nan 8.190 nan 0.000 0.430 168 Y N 2.753 123.241 120.300 0.312 0.000 2.361 168 Y HA 0.654 5.202 4.550 -0.002 0.000 0.337 168 Y C 0.599 176.763 175.900 0.439 0.000 0.965 168 Y CA -0.088 58.236 58.100 0.374 0.000 1.091 168 Y CB 2.031 40.700 38.460 0.350 0.000 1.182 168 Y HN 1.053 nan 8.280 nan 0.000 0.450 169 A N 2.143 125.206 122.820 0.405 0.000 2.869 169 A HA -0.289 4.030 4.320 -0.002 0.000 0.280 169 A C 1.942 179.448 177.584 -0.129 0.000 1.458 169 A CA 1.169 53.252 52.037 0.076 0.000 0.776 169 A CB -1.782 17.093 19.000 -0.208 0.000 1.028 169 A HN 0.951 nan 8.150 nan 0.000 0.547 170 R N 0.358 120.874 120.500 0.028 0.000 2.117 170 R HA -0.259 4.079 4.340 -0.002 0.000 0.243 170 R C 1.919 178.072 176.300 -0.243 0.000 1.143 170 R CA 2.317 58.335 56.100 -0.136 0.000 0.968 170 R CB -0.368 29.999 30.300 0.111 0.000 0.863 170 R HN 0.859 nan 8.270 nan 0.000 0.444 171 D N 0.264 120.576 120.400 -0.147 0.000 2.144 171 D HA -0.263 4.375 4.640 -0.002 0.000 0.199 171 D C 1.917 178.015 176.300 -0.336 0.000 0.984 171 D CA 1.043 54.974 54.000 -0.115 0.000 0.834 171 D CB -0.573 40.274 40.800 0.078 0.000 0.955 171 D HN 0.233 nan 8.370 nan 0.000 0.465 172 M N 0.178 119.313 119.600 -0.776 0.000 2.099 172 M HA -0.111 4.368 4.480 -0.002 0.000 0.262 172 M C 2.008 177.951 176.300 -0.594 0.000 1.067 172 M CA 0.899 55.483 55.300 -1.194 0.000 1.124 172 M CB -0.379 31.340 32.600 -1.467 0.000 1.353 172 M HN -0.068 nan 8.290 nan 0.000 0.410 173 I N 1.435 121.636 120.570 -0.615 0.000 2.194 173 I HA -0.285 3.883 4.170 -0.002 0.000 0.246 173 I C 2.426 178.387 176.117 -0.260 0.000 1.093 173 I CA 1.457 62.418 61.300 -0.564 0.000 1.355 173 I CB -0.830 36.465 38.000 -1.175 0.000 1.046 173 I HN 0.334 nan 8.210 nan 0.000 0.413 174 E N 0.168 120.237 120.200 -0.217 0.000 2.072 174 E HA -0.151 4.198 4.350 -0.002 0.000 0.191 174 E C 2.360 178.938 176.600 -0.037 0.000 0.985 174 E CA 1.335 57.704 56.400 -0.052 0.000 0.801 174 E CB -0.404 29.264 29.700 -0.053 0.000 0.750 174 E HN 0.490 nan 8.360 nan 0.000 0.452 175 A N 1.577 124.353 122.820 -0.074 0.000 1.908 175 A HA -0.250 4.069 4.320 -0.002 0.000 0.218 175 A C 2.143 179.684 177.584 -0.071 0.000 1.181 175 A CA 1.898 53.909 52.037 -0.044 0.000 0.627 175 A CB -0.922 18.112 19.000 0.056 0.000 0.818 175 A HN 0.387 nan 8.150 nan 0.000 0.445 176 H N -2.238 116.737 119.070 -0.159 0.000 2.293 176 H HA -0.205 4.350 4.556 -0.002 0.000 0.300 176 H C 1.990 177.246 175.328 -0.120 0.000 1.082 176 H CA 2.071 58.011 56.048 -0.179 0.000 1.308 176 H CB -0.527 29.077 29.762 -0.263 0.000 1.375 176 H HN 0.660 nan 8.280 nan 0.000 0.495 177 Y N 1.206 121.344 120.300 -0.268 0.000 2.040 177 Y HA -0.368 4.182 4.550 -0.000 0.000 0.275 177 Y C 2.971 178.716 175.900 -0.257 0.000 1.171 177 Y CA 1.554 59.503 58.100 -0.252 0.000 1.123 177 Y CB -0.020 38.371 38.460 -0.115 0.000 0.963 177 Y HN 0.198 nan 8.280 nan 0.000 0.493 178 R N 0.250 120.698 120.500 -0.087 0.000 2.096 178 R HA -0.228 4.111 4.340 -0.002 0.000 0.240 178 R C 2.482 178.644 176.300 -0.231 0.000 1.139 178 R CA 1.591 57.580 56.100 -0.185 0.000 0.952 178 R CB -1.094 29.098 30.300 -0.181 0.000 0.854 178 R HN 0.501 nan 8.270 nan 0.000 0.436 179 A N 0.015 122.613 122.820 -0.369 0.000 1.873 179 A HA -0.251 4.067 4.320 -0.002 0.000 0.218 179 A C 2.455 179.738 177.584 -0.503 0.000 1.193 179 A CA 1.915 53.575 52.037 -0.629 0.000 0.629 179 A CB -1.229 17.231 19.000 -0.899 0.000 0.826 179 A HN 0.519 nan 8.150 nan 0.000 0.447 180 C N -0.794 118.288 119.300 -0.364 0.000 2.413 180 C HA -0.099 4.359 4.460 -0.002 0.000 0.276 180 C C 2.659 177.630 174.990 -0.030 0.000 1.248 180 C CA 1.082 60.033 59.018 -0.112 0.000 1.742 180 C CB -1.660 25.954 27.740 -0.211 0.000 2.017 180 C HN 0.624 nan 8.230 nan 0.000 0.481 181 L N -0.697 120.505 121.223 -0.035 0.000 2.046 181 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 181 L C 2.524 179.387 176.870 -0.012 0.000 1.077 181 L CA 1.855 56.685 54.840 -0.017 0.000 0.747 181 L CB -0.806 41.215 42.059 -0.063 0.000 0.896 181 L HN 0.403 nan 8.230 nan 0.000 0.432 182 Y N 0.727 120.930 120.300 -0.161 0.000 2.181 182 Y HA -0.277 4.270 4.550 -0.005 0.000 0.288 182 Y C 2.429 178.278 175.900 -0.085 0.000 1.146 182 Y CA 1.471 59.482 58.100 -0.149 0.000 1.164 182 Y CB -0.122 38.198 38.460 -0.234 0.000 0.982 182 Y HN 0.107 nan 8.280 nan 0.000 0.515 183 A N -0.365 122.513 122.820 0.098 0.000 2.168 183 A HA 0.196 4.514 4.320 -0.002 0.000 0.215 183 A C 1.942 179.609 177.584 0.138 0.000 1.152 183 A CA 1.091 53.232 52.037 0.173 0.000 0.716 183 A CB -1.374 17.834 19.000 0.347 0.000 0.794 183 A HN 1.020 nan 8.150 nan 0.000 0.465 184 G N -1.364 107.464 108.800 0.047 0.000 2.136 184 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.242 184 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.242 184 G C 0.156 175.099 174.900 0.071 0.000 0.989 184 G CA 0.227 45.350 45.100 0.038 0.000 0.682 184 G HN 0.437 nan 8.290 nan 0.000 0.522 185 L N -0.337 120.921 121.223 0.058 0.000 2.499 185 L HA 0.243 4.582 4.340 -0.002 0.000 0.281 185 L C 1.227 178.113 176.870 0.026 0.000 1.234 185 L CA 0.018 54.872 54.840 0.024 0.000 0.839 185 L CB 0.377 42.420 42.059 -0.026 0.000 1.104 185 L HN 0.095 nan 8.230 nan 0.000 0.500 186 E N 2.342 122.552 120.200 0.016 0.000 2.392 186 E HA 0.169 4.518 4.350 -0.002 0.000 0.307 186 E C -0.317 176.298 176.600 0.025 0.000 1.505 186 E CA 0.028 56.430 56.400 0.003 0.000 1.716 186 E CB -0.294 29.385 29.700 -0.035 0.000 1.450 186 E HN 0.318 nan 8.360 nan 0.000 0.484 187 I N 1.228 121.830 120.570 0.054 0.000 2.322 187 I HA 0.033 4.202 4.170 -0.002 0.000 0.292 187 I C 1.117 177.289 176.117 0.092 0.000 1.060 187 I CA 0.229 61.575 61.300 0.076 0.000 1.309 187 I CB 0.723 38.757 38.000 0.058 0.000 1.415 187 I HN 0.279 nan 8.210 nan 0.000 0.492 188 S N 5.296 121.029 115.700 0.055 0.000 2.478 188 S HA 0.402 4.871 4.470 -0.002 0.000 0.222 188 S C 0.682 175.319 174.600 0.061 0.000 1.008 188 S CA 0.340 58.571 58.200 0.052 0.000 0.928 188 S CB 0.141 63.350 63.200 0.017 0.000 0.781 188 S HN 0.901 nan 8.310 nan 0.000 0.518 189 G N -0.152 108.635 108.800 -0.022 0.000 2.328 189 G HA2 0.518 4.477 3.960 -0.002 0.000 0.295 189 G HA3 0.518 4.477 3.960 -0.002 0.000 0.295 189 G C -2.039 172.747 174.900 -0.190 0.000 1.413 189 G CA -0.625 44.431 45.100 -0.073 0.000 0.817 189 G HN 0.386 nan 8.290 nan 0.000 0.546 190 I N 0.658 121.137 120.570 -0.151 0.000 2.994 190 I HA 0.701 4.869 4.170 -0.002 0.000 0.306 190 I C -1.351 174.817 176.117 0.084 0.000 1.195 190 I CA -1.001 60.271 61.300 -0.047 0.000 1.001 190 I CB 2.508 40.385 38.000 -0.205 0.000 1.244 190 I HN 0.919 nan 8.210 nan 0.000 0.437 191 N N 4.489 123.293 118.700 0.174 0.000 2.745 191 N HA 0.450 5.188 4.740 -0.002 0.000 0.256 191 N C -1.749 173.831 175.510 0.116 0.000 1.268 191 N CA -0.719 52.399 53.050 0.114 0.000 0.887 191 N CB 1.854 40.319 38.487 -0.035 0.000 1.575 191 N HN 0.601 nan 8.380 nan 0.000 0.496 192 A N 1.188 123.903 122.820 -0.176 0.000 2.409 192 A HA 0.334 4.652 4.320 -0.002 0.000 0.262 192 A C 0.425 177.752 177.584 -0.429 0.000 1.113 192 A CA -0.224 51.378 52.037 -0.725 0.000 0.790 192 A CB 0.319 18.733 19.000 -0.976 0.000 1.046 192 A HN 0.670 nan 8.150 nan 0.000 0.496 193 E N 1.180 121.152 120.200 -0.381 0.000 2.849 193 E HA 0.237 4.585 4.350 -0.002 0.000 0.257 193 E C 1.425 178.053 176.600 0.047 0.000 1.306 193 E CA -0.460 55.890 56.400 -0.083 0.000 1.058 193 E CB 0.758 30.407 29.700 -0.085 0.000 1.249 193 E HN 0.307 nan 8.360 nan 0.000 0.638 194 V N 0.464 120.470 119.914 0.154 0.000 2.407 194 V HA -0.087 4.032 4.120 -0.002 0.000 0.245 194 V C 1.558 177.797 176.094 0.242 0.000 1.041 194 V CA 1.031 63.459 62.300 0.214 0.000 1.040 194 V CB -0.173 31.728 31.823 0.130 0.000 0.671 194 V HN 0.541 nan 8.190 nan 0.000 0.455 195 M N 1.984 121.694 119.600 0.184 0.000 2.219 195 M HA 0.238 4.716 4.480 -0.002 0.000 0.353 195 M C -2.445 173.870 176.300 0.024 0.000 1.304 195 M CA -1.530 53.903 55.300 0.222 0.000 1.115 195 M CB 1.150 33.887 32.600 0.229 0.000 1.664 195 M HN -0.015 nan 8.290 nan 0.000 0.459 196 P HA 0.032 nan 4.420 nan 0.000 0.265 196 P C -0.386 176.964 177.300 0.084 0.000 1.193 196 P CA 0.488 63.435 63.100 -0.254 0.000 0.765 196 P CB 0.512 31.797 31.700 -0.692 0.000 0.823 197 S N -0.185 115.601 115.700 0.142 0.000 3.561 197 S HA -0.275 4.193 4.470 -0.002 0.000 0.318 197 S C 0.050 174.600 174.600 -0.083 0.000 1.181 197 S CA 0.746 59.006 58.200 0.101 0.000 0.916 197 S CB -2.611 60.590 63.200 0.002 0.000 0.966 197 S HN 0.767 nan 8.310 nan 0.000 0.550 198 Q N -0.285 119.373 119.800 -0.237 0.000 2.333 198 Q HA 0.664 5.003 4.340 -0.002 0.000 0.267 198 Q C -1.179 174.527 176.000 -0.490 0.000 1.012 198 Q CA -0.808 54.831 55.803 -0.274 0.000 0.824 198 Q CB 0.992 29.632 28.738 -0.162 0.000 1.290 198 Q HN 0.490 nan 8.270 nan 0.000 0.449 199 W N 1.355 122.287 121.300 -0.614 0.000 2.967 199 W HA 0.521 5.181 4.660 -0.001 0.000 0.342 199 W C -0.562 175.610 176.519 -0.578 0.000 1.162 199 W CA -0.552 56.428 57.345 -0.608 0.000 1.085 199 W CB 1.602 30.640 29.460 -0.704 0.000 1.460 199 W HN 0.553 nan 8.180 nan 0.000 0.584 200 E N 1.122 121.368 120.200 0.076 0.000 2.314 200 E HA 0.511 4.860 4.350 -0.002 0.000 0.272 200 E C -1.763 175.025 176.600 0.313 0.000 0.884 200 E CA -0.787 55.682 56.400 0.116 0.000 0.753 200 E CB 1.832 31.533 29.700 0.001 0.000 1.213 200 E HN 0.284 nan 8.360 nan 0.000 0.432 201 F N 0.551 120.627 119.950 0.210 0.000 2.563 201 F HA 0.597 5.123 4.527 -0.001 0.000 0.316 201 F C -1.124 174.689 175.800 0.022 0.000 1.076 201 F CA -0.897 57.146 58.000 0.073 0.000 0.921 201 F CB 1.292 40.345 39.000 0.089 0.000 1.209 201 F HN 0.209 nan 8.300 nan 0.000 0.462 202 Q N 2.043 121.896 119.800 0.089 0.000 2.312 202 Q HA 0.722 5.061 4.340 -0.002 0.000 0.263 202 Q C -1.341 174.713 176.000 0.089 0.000 0.995 202 Q CA -1.017 54.785 55.803 -0.002 0.000 0.853 202 Q CB 2.724 31.451 28.738 -0.018 0.000 1.300 202 Q HN 0.656 nan 8.270 nan 0.000 0.448 203 V N 1.614 121.555 119.914 0.045 0.000 2.407 203 V HA 0.969 5.087 4.120 -0.002 0.000 0.291 203 V C 0.150 176.240 176.094 -0.006 0.000 1.018 203 V CA -0.238 62.096 62.300 0.056 0.000 0.842 203 V CB 1.206 33.086 31.823 0.094 0.000 0.996 203 V HN 0.891 nan 8.190 nan 0.000 0.426 204 G N 5.797 114.581 108.800 -0.026 0.000 2.321 204 G HA2 0.494 4.453 3.960 -0.002 0.000 0.298 204 G HA3 0.494 4.453 3.960 -0.002 0.000 0.298 204 G C -3.605 171.231 174.900 -0.107 0.000 1.385 204 G CA -0.730 44.328 45.100 -0.070 0.000 0.856 204 G HN 0.495 nan 8.290 nan 0.000 0.584 205 P HA 0.656 nan 4.420 nan 0.000 0.288 205 P C -0.567 176.536 177.300 -0.328 0.000 1.267 205 P CA -0.505 62.450 63.100 -0.242 0.000 0.815 205 P CB 1.399 32.886 31.700 -0.354 0.000 0.989 206 C N 0.856 120.027 119.300 -0.214 0.000 2.667 206 C HA 0.633 5.092 4.460 -0.002 0.000 0.323 206 C C 0.022 174.911 174.990 -0.170 0.000 1.214 206 C CA -0.244 58.661 59.018 -0.189 0.000 1.721 206 C CB 1.711 29.422 27.740 -0.049 0.000 2.275 206 C HN 0.501 nan 8.230 nan 0.000 0.491 207 T N 1.628 116.093 114.554 -0.148 0.000 2.767 207 T HA 0.553 4.902 4.350 -0.002 0.000 0.284 207 T C 0.977 175.626 174.700 -0.084 0.000 0.973 207 T CA 0.781 62.856 62.100 -0.041 0.000 0.996 207 T CB 1.089 69.971 68.868 0.022 0.000 0.927 207 T HN 1.390 nan 8.240 nan 0.000 0.456 208 G N 3.612 112.308 108.800 -0.173 0.000 2.672 208 G HA2 -0.321 3.637 3.960 -0.002 0.000 0.332 208 G HA3 -0.321 3.637 3.960 -0.002 0.000 0.332 208 G C 1.060 175.348 174.900 -1.020 0.000 1.213 208 G CA 0.483 44.995 45.100 -0.980 0.000 0.980 208 G HN 0.605 nan 8.290 nan 0.000 0.548 209 I N 2.229 122.453 120.570 -0.576 0.000 2.493 209 I HA -0.042 4.127 4.170 -0.002 0.000 0.254 209 I C 2.390 178.557 176.117 0.083 0.000 1.160 209 I CA 2.066 63.335 61.300 -0.052 0.000 1.445 209 I CB -1.231 36.868 38.000 0.166 0.000 1.086 209 I HN 0.377 nan 8.210 nan 0.000 0.433 210 D N 0.155 120.564 120.400 0.015 0.000 2.133 210 D HA -0.260 4.379 4.640 -0.002 0.000 0.195 210 D C 2.053 178.387 176.300 0.057 0.000 0.997 210 D CA 1.169 55.204 54.000 0.059 0.000 0.840 210 D CB -0.140 40.668 40.800 0.012 0.000 0.947 210 D HN 0.173 nan 8.370 nan 0.000 0.452 211 M N 0.682 120.296 119.600 0.024 0.000 2.073 211 M HA -0.088 4.391 4.480 -0.002 0.000 0.258 211 M C 2.027 178.290 176.300 -0.062 0.000 1.070 211 M CA 2.114 57.413 55.300 -0.002 0.000 1.103 211 M CB -0.955 31.658 32.600 0.021 0.000 1.321 211 M HN 0.023 nan 8.290 nan 0.000 0.405 212 G N -0.558 108.214 108.800 -0.047 0.000 2.480 212 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.216 212 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.216 212 G C 1.221 176.081 174.900 -0.066 0.000 1.200 212 G CA 1.221 46.167 45.100 -0.257 0.000 0.782 212 G HN 0.492 nan 8.290 nan 0.000 0.554 213 D N 0.504 121.051 120.400 0.246 0.000 2.106 213 D HA -0.128 4.510 4.640 -0.002 0.000 0.191 213 D C 2.692 179.101 176.300 0.182 0.000 0.997 213 D CA 1.239 55.428 54.000 0.315 0.000 0.834 213 D CB -0.415 40.579 40.800 0.323 0.000 0.956 213 D HN 0.427 nan 8.370 nan 0.000 0.448 214 Q N -0.475 119.385 119.800 0.101 0.000 2.079 214 Q HA -0.102 4.236 4.340 -0.002 0.000 0.200 214 Q C 2.276 178.249 176.000 -0.044 0.000 0.974 214 Q CA 0.502 56.308 55.803 0.004 0.000 0.840 214 Q CB -0.173 28.576 28.738 0.018 0.000 0.898 214 Q HN 0.204 nan 8.270 nan 0.000 0.430 215 L N -0.260 120.918 121.223 -0.075 0.000 2.046 215 L HA -0.120 4.218 4.340 -0.002 0.000 0.208 215 L C 1.732 178.504 176.870 -0.164 0.000 1.077 215 L CA 1.752 56.512 54.840 -0.133 0.000 0.747 215 L CB -0.709 41.164 42.059 -0.311 0.000 0.896 215 L HN 0.243 nan 8.230 nan 0.000 0.432 216 W N -1.118 120.091 121.300 -0.152 0.000 2.338 216 W HA -0.270 4.388 4.660 -0.003 0.000 0.304 216 W C 2.537 178.978 176.519 -0.130 0.000 1.212 216 W CA 0.903 58.163 57.345 -0.142 0.000 1.264 216 W CB -0.250 29.127 29.460 -0.138 0.000 1.142 216 W HN 0.111 nan 8.180 nan 0.000 0.512 217 M N -0.100 119.510 119.600 0.017 0.000 2.086 217 M HA -0.162 4.316 4.480 -0.002 0.000 0.261 217 M C 2.322 178.346 176.300 -0.460 0.000 1.067 217 M CA 1.973 57.081 55.300 -0.321 0.000 1.116 217 M CB -1.847 30.370 32.600 -0.638 0.000 1.348 217 M HN 0.101 nan 8.290 nan 0.000 0.407 218 A N 0.183 122.855 122.820 -0.245 0.000 1.917 218 A HA -0.230 4.088 4.320 -0.002 0.000 0.219 218 A C 2.271 179.917 177.584 0.103 0.000 1.182 218 A CA 1.987 53.981 52.037 -0.071 0.000 0.633 218 A CB -0.704 18.314 19.000 0.030 0.000 0.819 218 A HN 0.502 nan 8.150 nan 0.000 0.448 219 R N -2.303 118.276 120.500 0.131 0.000 2.081 219 R HA -0.150 4.188 4.340 -0.002 0.000 0.235 219 R C 2.204 178.676 176.300 0.288 0.000 1.131 219 R CA 1.674 57.895 56.100 0.203 0.000 0.960 219 R CB -0.589 29.766 30.300 0.092 0.000 0.856 219 R HN 0.752 nan 8.270 nan 0.000 0.436 220 Y N 0.687 121.060 120.300 0.122 0.000 2.097 220 Y HA -0.300 4.248 4.550 -0.003 0.000 0.282 220 Y C 1.854 177.918 175.900 0.274 0.000 1.152 220 Y CA 1.557 59.729 58.100 0.121 0.000 1.136 220 Y CB -0.215 38.218 38.460 -0.045 0.000 0.975 220 Y HN -0.102 nan 8.280 nan 0.000 0.498 221 F N -0.273 119.740 119.950 0.104 0.000 2.126 221 F HA -0.231 4.296 4.527 -0.000 0.000 0.299 221 F C 2.213 178.107 175.800 0.155 0.000 1.096 221 F CA 1.108 59.199 58.000 0.152 0.000 1.255 221 F CB -1.459 37.610 39.000 0.115 0.000 0.997 221 F HN 0.237 nan 8.300 nan 0.000 0.479 222 L N -0.205 121.158 121.223 0.234 0.000 1.961 222 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 222 L C 2.685 179.442 176.870 -0.188 0.000 1.072 222 L CA 2.001 56.705 54.840 -0.227 0.000 0.749 222 L CB -1.284 40.357 42.059 -0.696 0.000 0.889 222 L HN 0.120 nan 8.230 nan 0.000 0.432 223 H N -0.576 118.430 119.070 -0.106 0.000 2.321 223 H HA -0.239 4.316 4.556 -0.003 0.000 0.295 223 H C 2.420 177.637 175.328 -0.186 0.000 1.102 223 H CA 2.196 58.174 56.048 -0.116 0.000 1.266 223 H CB -0.106 29.615 29.762 -0.068 0.000 1.363 223 H HN 0.189 nan 8.280 nan 0.000 0.492 224 R N 1.038 121.435 120.500 -0.172 0.000 2.075 224 R HA -0.070 4.268 4.340 -0.002 0.000 0.232 224 R C 2.490 178.561 176.300 -0.381 0.000 1.126 224 R CA 1.279 57.108 56.100 -0.451 0.000 0.963 224 R CB -1.077 28.645 30.300 -0.964 0.000 0.858 224 R HN 0.175 nan 8.270 nan 0.000 0.435 225 V N 0.521 120.377 119.914 -0.098 0.000 2.358 225 V HA -0.077 4.042 4.120 -0.002 0.000 0.246 225 V C 2.011 178.196 176.094 0.152 0.000 1.047 225 V CA 1.967 64.368 62.300 0.168 0.000 1.035 225 V CB -0.522 31.520 31.823 0.365 0.000 0.658 225 V HN 0.488 nan 8.190 nan 0.000 0.452 226 A N -0.871 121.965 122.820 0.026 0.000 2.019 226 A HA -0.230 4.089 4.320 -0.002 0.000 0.219 226 A C 1.983 179.620 177.584 0.088 0.000 1.164 226 A CA 1.725 53.776 52.037 0.024 0.000 0.644 226 A CB -0.548 18.375 19.000 -0.127 0.000 0.805 226 A HN 0.692 nan 8.150 nan 0.000 0.449 227 E N -0.042 120.160 120.200 0.003 0.000 2.114 227 E HA -0.252 4.097 4.350 -0.002 0.000 0.199 227 E C 1.721 178.315 176.600 -0.010 0.000 1.008 227 E CA 1.600 57.982 56.400 -0.029 0.000 0.810 227 E CB -0.226 29.413 29.700 -0.102 0.000 0.739 227 E HN 0.762 nan 8.360 nan 0.000 0.456 228 E N -0.638 119.567 120.200 0.009 0.000 2.409 228 E HA -0.119 4.230 4.350 -0.002 0.000 0.198 228 E C 0.828 177.274 176.600 -0.256 0.000 1.024 228 E CA 0.534 56.864 56.400 -0.117 0.000 0.861 228 E CB 0.047 29.654 29.700 -0.155 0.000 0.788 228 E HN 0.297 nan 8.360 nan 0.000 0.521 229 F N -0.560 119.352 119.950 -0.063 0.000 2.654 229 F HA 0.294 4.819 4.527 -0.003 0.000 0.303 229 F C 1.335 177.116 175.800 -0.031 0.000 1.099 229 F CA -0.131 57.839 58.000 -0.050 0.000 1.270 229 F CB 1.143 40.085 39.000 -0.096 0.000 1.024 229 F HN -0.052 nan 8.300 nan 0.000 0.548 230 G N 1.978 110.837 108.800 0.097 0.000 2.283 230 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.280 230 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.280 230 G C 0.012 174.955 174.900 0.071 0.000 1.029 230 G CA 0.101 45.237 45.100 0.060 0.000 0.840 230 G HN 0.406 nan 8.290 nan 0.000 0.505 231 I N -0.107 120.481 120.570 0.030 0.000 2.377 231 I HA 0.326 4.495 4.170 -0.002 0.000 0.293 231 I C 0.546 176.648 176.117 -0.024 0.000 0.987 231 I CA -0.721 60.550 61.300 -0.048 0.000 1.185 231 I CB 1.478 39.322 38.000 -0.259 0.000 1.341 231 I HN -0.063 nan 8.210 nan 0.000 0.455 232 K N 6.306 126.722 120.400 0.026 0.000 2.172 232 K HA 0.560 4.879 4.320 -0.002 0.000 0.276 232 K C -0.791 175.820 176.600 0.019 0.000 1.013 232 K CA -0.546 55.761 56.287 0.033 0.000 0.913 232 K CB 1.736 34.261 32.500 0.042 0.000 1.055 232 K HN 0.436 nan 8.250 nan 0.000 0.461 233 I N 1.404 121.945 120.570 -0.049 0.000 2.359 233 I HA 0.061 4.230 4.170 -0.002 0.000 0.294 233 I C -0.007 175.996 176.117 -0.190 0.000 0.987 233 I CA -0.095 61.087 61.300 -0.197 0.000 1.225 233 I CB 1.818 39.500 38.000 -0.531 0.000 1.366 233 I HN 0.442 nan 8.210 nan 0.000 0.466 234 S N 5.844 121.439 115.700 -0.176 0.000 2.474 234 S HA 0.441 4.910 4.470 -0.002 0.000 0.321 234 S C 0.092 174.585 174.600 -0.178 0.000 1.080 234 S CA -0.484 57.644 58.200 -0.120 0.000 1.106 234 S CB 0.282 63.437 63.200 -0.074 0.000 0.984 234 S HN 0.436 nan 8.310 nan 0.000 0.464 235 F N 3.066 123.070 119.950 0.089 0.000 2.692 235 F HA 0.246 4.771 4.527 -0.003 0.000 0.303 235 F C 1.482 177.329 175.800 0.079 0.000 1.114 235 F CA -0.376 57.669 58.000 0.076 0.000 1.361 235 F CB -0.149 38.868 39.000 0.029 0.000 1.063 235 F HN 0.639 nan 8.300 nan 0.000 0.550 236 H N 2.754 121.904 119.070 0.133 0.000 2.897 236 H HA 0.010 4.565 4.556 -0.003 0.000 0.347 236 H C -1.708 173.679 175.328 0.098 0.000 1.068 236 H CA -1.008 55.096 56.048 0.094 0.000 1.426 236 H CB 1.482 31.265 29.762 0.034 0.000 1.410 236 H HN -0.017 nan 8.280 nan 0.000 0.597 237 P HA -0.026 nan 4.420 nan 0.000 0.225 237 P C -0.225 177.200 177.300 0.208 0.000 1.156 237 P CA 1.209 64.337 63.100 0.047 0.000 0.787 237 P CB 0.420 32.083 31.700 -0.062 0.000 0.802 238 K N -0.944 119.749 120.400 0.488 0.000 2.950 238 K HA 0.263 4.581 4.320 -0.002 0.000 0.199 238 K C -2.387 174.375 176.600 0.271 0.000 1.144 238 K CA -1.838 54.664 56.287 0.357 0.000 0.983 238 K CB 0.281 32.953 32.500 0.287 0.000 1.187 238 K HN -0.193 nan 8.250 nan 0.000 0.595 239 P HA -0.082 nan 4.420 nan 0.000 0.219 239 P C -0.392 176.914 177.300 0.009 0.000 1.150 239 P CA 0.618 63.742 63.100 0.040 0.000 0.814 239 P CB 0.481 32.274 31.700 0.156 0.000 0.787 240 L N -0.185 121.074 121.223 0.059 0.000 2.385 240 L HA 0.312 4.651 4.340 -0.002 0.000 0.273 240 L C 0.151 177.158 176.870 0.229 0.000 0.990 240 L CA -1.010 53.886 54.840 0.092 0.000 0.821 240 L CB 2.232 44.279 42.059 -0.021 0.000 1.279 240 L HN -0.145 nan 8.230 nan 0.000 0.412 241 K N 2.391 122.917 120.400 0.210 0.000 2.258 241 K HA 0.590 4.909 4.320 -0.002 0.000 0.264 241 K C 0.449 177.218 176.600 0.282 0.000 1.007 241 K CA 0.188 56.600 56.287 0.208 0.000 0.941 241 K CB 1.025 33.617 32.500 0.152 0.000 0.966 241 K HN 0.829 nan 8.250 nan 0.000 0.480 242 G N 1.682 110.596 108.800 0.191 0.000 2.358 242 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.198 242 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.198 242 G C -0.524 174.403 174.900 0.046 0.000 1.220 242 G CA -0.263 44.906 45.100 0.114 0.000 1.187 242 G HN 0.555 nan 8.290 nan 0.000 0.544 243 D N 0.240 120.571 120.400 -0.115 0.000 2.360 243 D HA 0.187 4.825 4.640 -0.002 0.000 0.210 243 D C 0.552 176.780 176.300 -0.120 0.000 1.047 243 D CA -0.111 53.794 54.000 -0.157 0.000 0.854 243 D CB -0.019 40.626 40.800 -0.258 0.000 0.936 243 D HN 0.371 nan 8.370 nan 0.000 0.514 244 W N 2.166 123.513 121.300 0.079 0.000 2.295 244 W HA 0.052 4.711 4.660 -0.002 0.000 0.335 244 W C 1.013 177.585 176.519 0.089 0.000 1.351 244 W CA -0.773 56.639 57.345 0.111 0.000 1.273 244 W CB -0.040 29.532 29.460 0.186 0.000 1.214 244 W HN -0.226 nan 8.180 nan 0.000 0.563 245 N N 1.719 120.603 118.700 0.307 0.000 2.345 245 N HA 0.093 4.832 4.740 -0.002 0.000 0.243 245 N C 0.628 176.244 175.510 0.177 0.000 1.246 245 N CA 0.627 53.788 53.050 0.186 0.000 0.863 245 N CB 0.440 39.011 38.487 0.141 0.000 1.096 245 N HN 0.546 nan 8.380 nan 0.000 0.446 246 G N -0.708 108.176 108.800 0.140 0.000 2.535 246 G HA2 0.602 4.561 3.960 -0.002 0.000 0.282 246 G HA3 0.602 4.561 3.960 -0.002 0.000 0.282 246 G C -1.121 173.843 174.900 0.108 0.000 1.350 246 G CA -0.255 44.928 45.100 0.138 0.000 1.039 246 G HN 0.647 nan 8.290 nan 0.000 0.509 247 A N -0.888 121.995 122.820 0.105 0.000 2.357 247 A HA 0.788 5.106 4.320 -0.002 0.000 0.295 247 A C 0.201 177.828 177.584 0.071 0.000 1.121 247 A CA 0.103 52.184 52.037 0.073 0.000 0.742 247 A CB 1.304 20.355 19.000 0.085 0.000 1.181 247 A HN 1.369 nan 8.150 nan 0.000 0.454 248 G N -0.751 108.074 108.800 0.043 0.000 2.597 248 G HA2 0.494 4.452 3.960 -0.002 0.000 0.317 248 G HA3 0.494 4.452 3.960 -0.002 0.000 0.317 248 G C -0.595 174.309 174.900 0.006 0.000 1.230 248 G CA -0.344 44.797 45.100 0.069 0.000 0.996 248 G HN 1.225 nan 8.290 nan 0.000 0.490 249 C N 1.248 120.564 119.300 0.027 0.000 3.414 249 C HA 0.429 4.888 4.460 -0.002 0.000 0.208 249 C C 0.360 175.368 174.990 0.030 0.000 1.422 249 C CA -0.763 58.225 59.018 -0.049 0.000 1.437 249 C CB -2.232 25.433 27.740 -0.126 0.000 1.850 249 C HN 0.767 nan 8.230 nan 0.000 0.481 250 H N 2.300 121.326 119.070 -0.073 0.000 3.216 250 H HA 0.117 4.672 4.556 -0.002 0.000 0.283 250 H C 0.841 176.136 175.328 -0.055 0.000 0.921 250 H CA 0.465 56.488 56.048 -0.040 0.000 1.419 250 H CB 0.656 30.421 29.762 0.005 0.000 1.460 250 H HN 0.775 nan 8.280 nan 0.000 0.553 251 A N 5.382 128.231 122.820 0.047 0.000 2.276 251 A HA 0.144 4.462 4.320 -0.002 0.000 0.300 251 A C 0.162 177.792 177.584 0.076 0.000 1.235 251 A CA -0.876 51.180 52.037 0.032 0.000 0.867 251 A CB 0.298 19.286 19.000 -0.021 0.000 1.137 251 A HN 0.729 nan 8.150 nan 0.000 0.527 252 N N 1.407 120.142 118.700 0.059 0.000 2.438 252 N HA 0.517 5.256 4.740 -0.002 0.000 0.282 252 N C -0.913 174.562 175.510 -0.058 0.000 1.037 252 N CA -0.073 52.973 53.050 -0.005 0.000 0.942 252 N CB 1.960 40.391 38.487 -0.094 0.000 1.136 252 N HN 0.337 nan 8.380 nan 0.000 0.481 253 V N 0.575 120.287 119.914 -0.337 0.000 2.876 253 V HA 0.678 4.797 4.120 -0.002 0.000 0.312 253 V C -0.251 175.632 176.094 -0.352 0.000 1.085 253 V CA -0.750 61.301 62.300 -0.414 0.000 0.945 253 V CB 1.915 33.375 31.823 -0.604 0.000 1.017 253 V HN 0.855 nan 8.190 nan 0.000 0.428 254 S N 1.484 117.079 115.700 -0.176 0.000 2.543 254 S HA 0.745 5.214 4.470 -0.002 0.000 0.274 254 S C -0.671 173.847 174.600 -0.138 0.000 1.149 254 S CA -0.201 57.973 58.200 -0.044 0.000 0.866 254 S CB 2.093 65.319 63.200 0.043 0.000 1.111 254 S HN 1.153 nan 8.310 nan 0.000 0.457 255 T N -0.226 114.271 114.554 -0.095 0.000 2.948 255 T HA 0.514 4.863 4.350 -0.002 0.000 0.285 255 T C 1.034 175.577 174.700 -0.262 0.000 1.019 255 T CA -0.853 61.141 62.100 -0.176 0.000 1.013 255 T CB 1.518 70.334 68.868 -0.087 0.000 1.117 255 T HN 0.788 nan 8.240 nan 0.000 0.533 256 K N 0.583 120.802 120.400 -0.302 0.000 2.044 256 K HA -0.231 4.088 4.320 -0.002 0.000 0.210 256 K C 2.017 178.481 176.600 -0.227 0.000 1.049 256 K CA 2.222 58.324 56.287 -0.308 0.000 0.927 256 K CB -0.277 32.081 32.500 -0.237 0.000 0.713 256 K HN 0.805 nan 8.250 nan 0.000 0.443 257 E N 0.317 120.373 120.200 -0.241 0.000 2.058 257 E HA -0.239 4.109 4.350 -0.002 0.000 0.194 257 E C 2.047 178.595 176.600 -0.087 0.000 0.997 257 E CA 1.780 57.999 56.400 -0.302 0.000 0.801 257 E CB -0.300 28.946 29.700 -0.756 0.000 0.746 257 E HN 0.394 nan 8.360 nan 0.000 0.450 258 M N 0.484 120.080 119.600 -0.006 0.000 2.279 258 M HA -0.078 4.401 4.480 -0.002 0.000 0.264 258 M C 2.102 178.492 176.300 0.150 0.000 1.062 258 M CA 1.333 56.721 55.300 0.145 0.000 1.099 258 M CB -0.186 32.515 32.600 0.168 0.000 1.394 258 M HN 0.023 nan 8.290 nan 0.000 0.426 259 R N -0.085 120.438 120.500 0.038 0.000 2.210 259 R HA 0.086 4.424 4.340 -0.002 0.000 0.203 259 R C 0.388 176.716 176.300 0.047 0.000 1.010 259 R CA 0.373 56.521 56.100 0.080 0.000 1.008 259 R CB 0.066 30.296 30.300 -0.117 0.000 0.923 259 R HN 0.483 nan 8.270 nan 0.000 0.469 260 Q N 0.821 120.582 119.800 -0.065 0.000 2.227 260 Q HA 0.255 4.594 4.340 -0.002 0.000 0.245 260 Q C -2.440 173.431 176.000 -0.215 0.000 0.926 260 Q CA -2.429 53.256 55.803 -0.195 0.000 0.895 260 Q CB 0.865 29.523 28.738 -0.135 0.000 1.230 260 Q HN -0.137 nan 8.270 nan 0.000 0.450 261 P HA -0.112 nan 4.420 nan 0.000 0.266 261 P C 0.263 177.557 177.300 -0.010 0.000 1.180 261 P CA 1.272 64.201 63.100 -0.286 0.000 0.765 261 P CB 0.262 31.815 31.700 -0.245 0.000 0.806 262 G N 1.774 110.627 108.800 0.089 0.000 2.147 262 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.244 262 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.244 262 G C 1.129 176.116 174.900 0.147 0.000 1.005 262 G CA 0.195 45.352 45.100 0.094 0.000 0.713 262 G HN 0.776 nan 8.290 nan 0.000 0.515 263 G N -0.294 108.637 108.800 0.218 0.000 2.394 263 G HA2 0.022 3.981 3.960 -0.002 0.000 0.215 263 G HA3 0.022 3.981 3.960 -0.002 0.000 0.215 263 G C 1.614 176.628 174.900 0.191 0.000 1.165 263 G CA 1.992 47.259 45.100 0.278 0.000 0.784 263 G HN 0.758 nan 8.290 nan 0.000 0.535 264 T N 0.591 115.216 114.554 0.118 0.000 2.996 264 T HA -0.076 4.273 4.350 -0.002 0.000 0.271 264 T C 2.007 176.704 174.700 -0.005 0.000 1.126 264 T CA 1.337 63.471 62.100 0.057 0.000 1.103 264 T CB -0.056 68.828 68.868 0.026 0.000 0.870 264 T HN 0.463 nan 8.240 nan 0.000 0.528 265 K N 0.645 121.003 120.400 -0.069 0.000 1.973 265 K HA -0.155 4.163 4.320 -0.002 0.000 0.212 265 K C 1.753 178.207 176.600 -0.244 0.000 1.047 265 K CA 1.614 57.754 56.287 -0.244 0.000 0.937 265 K CB -0.301 31.900 32.500 -0.497 0.000 0.721 265 K HN 0.362 nan 8.250 nan 0.000 0.440 266 Y N 0.928 121.243 120.300 0.025 0.000 2.352 266 Y HA -0.070 4.478 4.550 -0.002 0.000 0.292 266 Y C 2.124 178.044 175.900 0.032 0.000 1.136 266 Y CA 0.761 58.877 58.100 0.026 0.000 1.227 266 Y CB -0.231 38.250 38.460 0.035 0.000 0.991 266 Y HN 0.083 nan 8.280 nan 0.000 0.545 267 I N 0.165 120.842 120.570 0.179 0.000 2.179 267 I HA -0.298 3.870 4.170 -0.002 0.000 0.242 267 I C 2.161 178.261 176.117 -0.027 0.000 1.088 267 I CA 1.626 62.999 61.300 0.122 0.000 1.357 267 I CB -0.324 37.767 38.000 0.152 0.000 1.051 267 I HN 0.249 nan 8.210 nan 0.000 0.409 268 E N 0.344 120.527 120.200 -0.028 0.000 2.077 268 E HA -0.271 4.078 4.350 -0.002 0.000 0.193 268 E C 2.241 178.799 176.600 -0.070 0.000 0.989 268 E CA 1.183 57.546 56.400 -0.061 0.000 0.800 268 E CB -0.055 29.612 29.700 -0.055 0.000 0.746 268 E HN 0.505 nan 8.360 nan 0.000 0.452 269 Q N 0.057 119.828 119.800 -0.048 0.000 2.077 269 Q HA -0.222 4.117 4.340 -0.002 0.000 0.206 269 Q C 2.316 178.291 176.000 -0.042 0.000 0.989 269 Q CA 1.470 57.254 55.803 -0.032 0.000 0.853 269 Q CB -0.266 28.482 28.738 0.017 0.000 0.907 269 Q HN 0.269 nan 8.270 nan 0.000 0.418 270 A N 1.053 123.848 122.820 -0.041 0.000 1.877 270 A HA -0.184 4.134 4.320 -0.002 0.000 0.216 270 A C 2.065 179.531 177.584 -0.197 0.000 1.186 270 A CA 1.275 53.262 52.037 -0.082 0.000 0.620 270 A CB -0.718 18.253 19.000 -0.048 0.000 0.822 270 A HN 0.322 nan 8.150 nan 0.000 0.443 271 I N -0.711 119.690 120.570 -0.281 0.000 2.335 271 I HA -0.264 3.905 4.170 -0.002 0.000 0.251 271 I C 2.563 178.616 176.117 -0.108 0.000 1.129 271 I CA 1.753 62.925 61.300 -0.212 0.000 1.402 271 I CB -0.272 37.627 38.000 -0.167 0.000 1.069 271 I HN 0.516 nan 8.210 nan 0.000 0.424 272 E N 1.272 121.401 120.200 -0.119 0.000 2.072 272 E HA -0.198 4.151 4.350 -0.002 0.000 0.190 272 E C 2.145 178.633 176.600 -0.186 0.000 0.982 272 E CA 0.896 57.212 56.400 -0.141 0.000 0.803 272 E CB 0.172 29.813 29.700 -0.099 0.000 0.755 272 E HN 0.422 nan 8.360 nan 0.000 0.453 273 K N 0.465 120.783 120.400 -0.138 0.000 2.063 273 K HA -0.169 4.150 4.320 -0.002 0.000 0.208 273 K C 2.311 178.786 176.600 -0.207 0.000 1.048 273 K CA 1.126 57.334 56.287 -0.133 0.000 0.928 273 K CB -0.276 32.183 32.500 -0.068 0.000 0.713 273 K HN 0.208 nan 8.250 nan 0.000 0.442 274 L N 1.654 122.750 121.223 -0.211 0.000 2.079 274 L HA -0.200 4.139 4.340 -0.002 0.000 0.210 274 L C 2.777 179.310 176.870 -0.561 0.000 1.081 274 L CA 1.494 56.172 54.840 -0.270 0.000 0.752 274 L CB -0.634 41.408 42.059 -0.029 0.000 0.896 274 L HN 0.323 nan 8.230 nan 0.000 0.433 275 S N -0.685 114.510 115.700 -0.842 0.000 2.423 275 S HA -0.189 4.279 4.470 -0.002 0.000 0.231 275 S C 1.907 176.082 174.600 -0.708 0.000 1.014 275 S CA 0.926 58.257 58.200 -1.449 0.000 0.965 275 S CB -0.136 62.445 63.200 -1.032 0.000 0.785 275 S HN 0.269 nan 8.310 nan 0.000 0.495 276 K N 0.713 120.858 120.400 -0.425 0.000 2.305 276 K HA 0.254 4.572 4.320 -0.002 0.000 0.199 276 K C 1.656 178.128 176.600 -0.214 0.000 1.047 276 K CA 0.514 56.645 56.287 -0.259 0.000 0.976 276 K CB 0.070 32.461 32.500 -0.181 0.000 0.765 276 K HN 0.283 nan 8.250 nan 0.000 0.474 277 R N -0.852 119.486 120.500 -0.270 0.000 2.696 277 R HA 0.091 4.430 4.340 -0.002 0.000 0.355 277 R C 0.640 176.794 176.300 -0.245 0.000 1.138 277 R CA -0.035 55.928 56.100 -0.230 0.000 1.059 277 R CB 0.070 30.233 30.300 -0.229 0.000 1.380 277 R HN 0.234 nan 8.270 nan 0.000 0.578 278 H N 0.663 119.575 119.070 -0.264 0.000 2.352 278 H HA -0.121 4.433 4.556 -0.002 0.000 0.299 278 H C 1.885 177.174 175.328 -0.065 0.000 1.097 278 H CA 2.349 58.335 56.048 -0.102 0.000 1.311 278 H CB 0.317 30.099 29.762 0.033 0.000 1.377 278 H HN 0.305 nan 8.280 nan 0.000 0.504 279 A N 0.325 123.111 122.820 -0.057 0.000 1.898 279 A HA -0.130 4.189 4.320 -0.002 0.000 0.216 279 A C 2.245 179.742 177.584 -0.145 0.000 1.181 279 A CA 1.665 53.645 52.037 -0.096 0.000 0.620 279 A CB -0.362 18.627 19.000 -0.018 0.000 0.819 279 A HN 0.568 nan 8.150 nan 0.000 0.442 280 E N -0.574 119.561 120.200 -0.109 0.000 2.110 280 E HA -0.144 4.204 4.350 -0.002 0.000 0.193 280 E C 1.862 178.396 176.600 -0.111 0.000 0.988 280 E CA 1.368 57.711 56.400 -0.096 0.000 0.804 280 E CB -0.365 29.312 29.700 -0.038 0.000 0.745 280 E HN 0.801 nan 8.360 nan 0.000 0.458 281 H N -0.163 118.694 119.070 -0.355 0.000 2.276 281 H HA -0.076 4.478 4.556 -0.002 0.000 0.301 281 H C 2.038 176.904 175.328 -0.771 0.000 1.073 281 H CA 1.036 56.709 56.048 -0.625 0.000 1.311 281 H CB 0.017 29.322 29.762 -0.763 0.000 1.379 281 H HN 0.093 nan 8.280 nan 0.000 0.494 282 I N 1.422 121.677 120.570 -0.525 0.000 2.229 282 I HA -0.333 3.836 4.170 -0.002 0.000 0.250 282 I C 2.466 178.515 176.117 -0.114 0.000 1.096 282 I CA 1.452 62.571 61.300 -0.303 0.000 1.358 282 I CB -0.785 37.034 38.000 -0.302 0.000 1.047 282 I HN 0.264 nan 8.210 nan 0.000 0.422 283 K N 0.620 120.928 120.400 -0.153 0.000 2.103 283 K HA -0.158 4.160 4.320 -0.002 0.000 0.207 283 K C 1.815 178.367 176.600 -0.081 0.000 1.048 283 K CA 0.978 57.186 56.287 -0.131 0.000 0.930 283 K CB 0.151 32.509 32.500 -0.236 0.000 0.716 283 K HN 0.228 nan 8.250 nan 0.000 0.444 284 L N -0.964 120.216 121.223 -0.072 0.000 2.226 284 L HA -0.039 4.300 4.340 -0.002 0.000 0.218 284 L C 1.032 178.091 176.870 0.316 0.000 1.162 284 L CA 0.742 55.688 54.840 0.177 0.000 2.417 284 L CB -1.065 41.083 42.059 0.149 0.000 2.139 284 L HN 0.282 nan 8.230 nan 0.000 1.037 285 Y N 0.548 120.877 120.300 0.048 0.000 4.808 285 Y HA -0.280 4.269 4.550 -0.002 0.000 0.212 285 Y C 0.888 176.818 175.900 0.052 0.000 1.003 285 Y CA 0.311 58.435 58.100 0.039 0.000 1.871 285 Y CB -1.460 37.017 38.460 0.027 0.000 1.610 285 Y HN 0.700 nan 8.280 nan 0.000 0.556 286 G N -0.110 108.812 108.800 0.204 0.000 2.906 286 G HA2 0.099 4.058 3.960 -0.002 0.000 0.686 286 G HA3 0.099 4.058 3.960 -0.002 0.000 0.686 286 G C -0.341 174.621 174.900 0.103 0.000 1.170 286 G CA -0.581 44.592 45.100 0.122 0.000 0.775 286 G HN 0.796 nan 8.290 nan 0.000 0.630 287 S N 0.766 116.510 115.700 0.074 0.000 2.603 287 S HA 0.505 4.973 4.470 -0.002 0.000 0.268 287 S C 0.727 175.323 174.600 -0.007 0.000 1.317 287 S CA 0.415 58.648 58.200 0.055 0.000 1.012 287 S CB 1.184 64.420 63.200 0.060 0.000 0.926 287 S HN 2.012 nan 8.310 nan 0.000 0.539 288 D N -0.487 119.924 120.400 0.018 0.000 2.755 288 D HA -0.229 4.409 4.640 -0.002 0.000 0.228 288 D C 0.370 176.673 176.300 0.006 0.000 1.172 288 D CA 0.941 54.952 54.000 0.018 0.000 0.630 288 D CB -1.719 39.102 40.800 0.034 0.000 1.040 288 D HN 0.553 nan 8.370 nan 0.000 0.418 289 N N 0.745 119.465 118.700 0.032 0.000 2.453 289 N HA -0.118 4.620 4.740 -0.002 0.000 0.183 289 N C 1.010 176.565 175.510 0.075 0.000 1.041 289 N CA 1.311 54.395 53.050 0.056 0.000 0.900 289 N CB -0.031 38.509 38.487 0.087 0.000 0.961 289 N HN 0.550 nan 8.380 nan 0.000 0.443 290 D N -0.165 120.280 120.400 0.074 0.000 2.263 290 D HA -0.202 4.437 4.640 -0.002 0.000 0.208 290 D C 1.357 177.708 176.300 0.085 0.000 0.971 290 D CA 1.019 55.067 54.000 0.079 0.000 0.867 290 D CB -0.677 40.168 40.800 0.074 0.000 0.929 290 D HN 0.487 nan 8.370 nan 0.000 0.492 291 M N -1.154 118.503 119.600 0.094 0.000 2.581 291 M HA 0.288 4.767 4.480 -0.002 0.000 0.224 291 M C 0.832 177.200 176.300 0.114 0.000 1.171 291 M CA -0.113 55.254 55.300 0.112 0.000 0.993 291 M CB -0.035 32.654 32.600 0.148 0.000 1.685 291 M HN -0.104 nan 8.290 nan 0.000 0.479 302 M N 2.694 122.373 119.600 0.131 0.000 2.349 302 M HA 0.013 4.492 4.480 -0.002 0.000 0.266 302 M C 1.860 178.326 176.300 0.276 0.000 1.076 302 M CA 2.013 57.422 55.300 0.180 0.000 1.126 302 M CB -1.261 31.410 32.600 0.120 0.000 1.392 302 M HN 0.918 nan 8.290 nan 0.000 0.440 303 T N -3.022 111.646 114.554 0.190 0.000 3.000 303 T HA 0.410 4.759 4.350 -0.002 0.000 0.248 303 T C 0.785 175.513 174.700 0.046 0.000 1.034 303 T CA 0.086 62.285 62.100 0.164 0.000 1.060 303 T CB 0.052 68.972 68.868 0.087 0.000 0.983 303 T HN 0.194 nan 8.240 nan 0.000 0.482 304 A N 1.356 124.165 122.820 -0.018 0.000 2.310 304 A HA 0.670 4.988 4.320 -0.002 0.000 0.299 304 A C -0.980 176.420 177.584 -0.306 0.000 1.147 304 A CA -0.726 51.238 52.037 -0.121 0.000 0.818 304 A CB 0.185 19.153 19.000 -0.053 0.000 1.096 304 A HN 0.539 nan 8.150 nan 0.000 0.495 305 F N 2.805 122.469 119.950 -0.476 0.000 2.467 305 F HA 0.599 5.125 4.527 -0.002 0.000 0.336 305 F C 0.320 176.009 175.800 -0.185 0.000 1.123 305 F CA 0.161 57.903 58.000 -0.429 0.000 0.964 305 F CB 1.644 40.353 39.000 -0.484 0.000 1.136 305 F HN 0.717 nan 8.300 nan 0.000 0.447 306 S N 3.485 118.921 115.700 -0.440 0.000 2.618 306 S HA 0.881 5.350 4.470 -0.002 0.000 0.277 306 S C -1.086 173.298 174.600 -0.360 0.000 1.138 306 S CA -0.311 57.766 58.200 -0.205 0.000 0.844 306 S CB 1.644 64.772 63.200 -0.119 0.000 1.127 306 S HN 1.062 nan 8.310 nan 0.000 0.474 307 S N -0.183 115.443 115.700 -0.122 0.000 2.550 307 S HA 0.970 5.439 4.470 -0.002 0.000 0.270 307 S C -0.269 174.308 174.600 -0.040 0.000 1.145 307 S CA -0.364 57.780 58.200 -0.094 0.000 0.852 307 S CB 1.097 64.294 63.200 -0.005 0.000 1.119 307 S HN 2.242 nan 8.310 nan 0.000 0.465 308 G N 0.308 109.087 108.800 -0.035 0.000 2.411 308 G HA2 0.485 4.444 3.960 -0.002 0.000 0.295 308 G HA3 0.485 4.444 3.960 -0.002 0.000 0.295 308 G C -1.402 173.486 174.900 -0.018 0.000 1.542 308 G CA -0.480 44.606 45.100 -0.023 0.000 0.814 308 G HN 1.063 nan 8.290 nan 0.000 0.557 309 V N 1.161 121.064 119.914 -0.017 0.000 2.811 309 V HA 0.422 4.540 4.120 -0.002 0.000 0.302 309 V C 1.506 177.591 176.094 -0.015 0.000 1.063 309 V CA 0.880 63.169 62.300 -0.017 0.000 1.088 309 V CB 1.066 32.877 31.823 -0.021 0.000 0.982 309 V HN 2.532 nan 8.190 nan 0.000 0.485 310 A N 3.877 126.690 122.820 -0.012 0.000 1.999 310 A HA -0.202 4.117 4.320 -0.002 0.000 0.261 310 A C 0.342 177.922 177.584 -0.006 0.000 1.316 310 A CA 0.978 53.012 52.037 -0.004 0.000 0.752 310 A CB -1.389 17.607 19.000 -0.005 0.000 1.166 310 A HN 0.854 nan 8.150 nan 0.000 0.311 311 N N -0.011 118.685 118.700 -0.005 0.000 2.653 311 N HA 0.262 5.000 4.740 -0.002 0.000 0.261 311 N C 0.605 176.107 175.510 -0.014 0.000 1.216 311 N CA -0.558 52.483 53.050 -0.014 0.000 0.784 311 N CB 0.806 39.278 38.487 -0.025 0.000 1.327 311 N HN 0.504 nan 8.380 nan 0.000 0.539 312 R N 0.250 120.747 120.500 -0.004 0.000 2.328 312 R HA 0.124 4.463 4.340 -0.002 0.000 0.200 312 R C 1.385 177.680 176.300 -0.008 0.000 0.983 312 R CA 0.619 56.722 56.100 0.005 0.000 1.062 312 R CB 0.319 30.631 30.300 0.021 0.000 0.956 312 R HN 0.382 nan 8.270 nan 0.000 0.479 313 G N 0.119 108.905 108.800 -0.023 0.000 2.719 313 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.211 313 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.211 313 G C 0.459 175.328 174.900 -0.052 0.000 1.140 313 G CA -0.180 44.903 45.100 -0.029 0.000 0.790 313 G HN 0.236 nan 8.290 nan 0.000 0.529 314 S N 0.221 115.878 115.700 -0.072 0.000 2.645 314 S HA 0.411 4.879 4.470 -0.002 0.000 0.266 314 S C 1.276 175.779 174.600 -0.163 0.000 1.258 314 S CA -0.048 58.079 58.200 -0.123 0.000 0.990 314 S CB 1.741 64.866 63.200 -0.124 0.000 0.967 314 S HN 0.003 nan 8.310 nan 0.000 0.556 315 S N -0.069 115.456 115.700 -0.291 0.000 2.371 315 S HA 0.149 4.617 4.470 -0.002 0.000 0.224 315 S C 0.642 175.103 174.600 -0.231 0.000 1.029 315 S CA 0.655 58.667 58.200 -0.313 0.000 0.978 315 S CB -0.293 62.509 63.200 -0.663 0.000 0.833 315 S HN 0.566 nan 8.310 nan 0.000 0.466 316 I N 1.387 121.794 120.570 -0.273 0.000 2.465 316 I HA 0.450 4.619 4.170 -0.002 0.000 0.291 316 I C -0.109 175.995 176.117 -0.021 0.000 1.014 316 I CA -0.441 60.831 61.300 -0.047 0.000 1.093 316 I CB 1.706 39.715 38.000 0.014 0.000 1.267 316 I HN 0.088 nan 8.210 nan 0.000 0.431 317 R N 6.747 127.280 120.500 0.055 0.000 2.480 317 R HA 0.639 4.978 4.340 -0.002 0.000 0.306 317 R C -1.400 174.945 176.300 0.076 0.000 0.958 317 R CA -0.569 55.554 56.100 0.038 0.000 0.861 317 R CB 1.650 31.964 30.300 0.023 0.000 1.171 317 R HN 0.592 nan 8.270 nan 0.000 0.445 318 I N 6.484 127.073 120.570 0.032 0.000 2.304 318 I HA 0.285 4.453 4.170 -0.002 0.000 0.291 318 I C -2.016 174.073 176.117 -0.047 0.000 1.018 318 I CA -2.542 58.757 61.300 -0.003 0.000 1.260 318 I CB 1.639 39.632 38.000 -0.011 0.000 1.390 318 I HN 0.398 nan 8.210 nan 0.000 0.475 319 P HA 0.030 nan 4.420 nan 0.000 0.264 319 P C 0.652 177.901 177.300 -0.086 0.000 1.193 319 P CA -0.037 63.008 63.100 -0.091 0.000 0.763 319 P CB 0.526 32.112 31.700 -0.190 0.000 0.810 320 R N 2.401 122.876 120.500 -0.042 0.000 2.117 320 R HA -0.162 4.177 4.340 -0.002 0.000 0.243 320 R C 1.662 177.929 176.300 -0.055 0.000 1.143 320 R CA 2.214 58.291 56.100 -0.038 0.000 0.968 320 R CB -0.400 29.890 30.300 -0.017 0.000 0.863 320 R HN 0.488 nan 8.270 nan 0.000 0.444 321 S N 0.031 115.697 115.700 -0.057 0.000 2.353 321 S HA -0.146 4.322 4.470 -0.002 0.000 0.222 321 S C 2.066 176.587 174.600 -0.132 0.000 1.035 321 S CA 1.534 59.693 58.200 -0.069 0.000 1.025 321 S CB -0.550 62.629 63.200 -0.036 0.000 0.902 321 S HN 0.126 nan 8.310 nan 0.000 0.440 322 V N 2.542 122.342 119.914 -0.190 0.000 2.252 322 V HA -0.274 3.844 4.120 -0.002 0.000 0.249 322 V C 2.841 178.834 176.094 -0.169 0.000 1.056 322 V CA 1.886 64.038 62.300 -0.245 0.000 1.022 322 V CB -1.455 30.173 31.823 -0.326 0.000 0.641 322 V HN 0.584 nan 8.190 nan 0.000 0.445 323 A N 0.156 122.907 122.820 -0.114 0.000 1.873 323 A HA -0.308 4.011 4.320 -0.002 0.000 0.218 323 A C 2.459 180.009 177.584 -0.057 0.000 1.193 323 A CA 3.255 55.251 52.037 -0.068 0.000 0.629 323 A CB -0.928 18.042 19.000 -0.049 0.000 0.826 323 A HN 0.569 nan 8.150 nan 0.000 0.447 324 K N -0.233 120.130 120.400 -0.061 0.000 2.209 324 K HA -0.094 4.224 4.320 -0.002 0.000 0.204 324 K C 1.657 178.229 176.600 -0.046 0.000 1.048 324 K CA 1.792 58.054 56.287 -0.042 0.000 0.940 324 K CB -0.611 31.869 32.500 -0.034 0.000 0.729 324 K HN 0.764 nan 8.250 nan 0.000 0.451 325 E N -2.038 118.098 120.200 -0.106 0.000 2.452 325 E HA 0.196 4.544 4.350 -0.002 0.000 0.197 325 E C 1.029 177.594 176.600 -0.058 0.000 1.022 325 E CA 0.284 56.602 56.400 -0.137 0.000 0.890 325 E CB 0.520 30.003 29.700 -0.361 0.000 0.918 325 E HN 0.648 nan 8.360 nan 0.000 0.496 326 G N 1.285 110.067 108.800 -0.029 0.000 2.179 326 G HA2 -0.292 3.666 3.960 -0.002 0.000 0.260 326 G HA3 -0.292 3.666 3.960 -0.002 0.000 0.260 326 G C -0.146 174.900 174.900 0.243 0.000 0.977 326 G CA 0.923 46.092 45.100 0.116 0.000 0.641 326 G HN 0.322 nan 8.290 nan 0.000 0.533 327 Y N -3.397 116.918 120.300 0.025 0.000 2.656 327 Y HA 0.735 5.284 4.550 -0.003 0.000 0.334 327 Y C 0.669 176.591 175.900 0.038 0.000 1.179 327 Y CA -0.569 57.557 58.100 0.043 0.000 1.050 327 Y CB 0.812 39.301 38.460 0.049 0.000 1.308 327 Y HN 1.515 nan 8.280 nan 0.000 0.456 328 G N 0.605 109.496 108.800 0.152 0.000 2.272 328 G HA2 0.296 4.254 3.960 -0.002 0.000 0.068 328 G HA3 0.296 4.254 3.960 -0.002 0.000 0.068 328 G C -1.693 173.329 174.900 0.202 0.000 1.073 328 G CA 0.039 45.201 45.100 0.103 0.000 1.154 328 G HN 1.542 nan 8.290 nan 0.000 0.429 329 Y N -0.650 119.703 120.300 0.089 0.000 2.689 329 Y HA 0.844 5.393 4.550 -0.002 0.000 0.333 329 Y C -0.708 175.281 175.900 0.149 0.000 1.190 329 Y CA -1.884 56.260 58.100 0.073 0.000 1.063 329 Y CB 0.898 39.355 38.460 -0.005 0.000 1.294 329 Y HN 1.162 nan 8.280 nan 0.000 0.466 330 F N -0.867 119.226 119.950 0.240 0.000 2.598 330 F HA 0.746 5.272 4.527 -0.002 0.000 0.327 330 F C -0.801 175.179 175.800 0.299 0.000 1.057 330 F CA -1.354 56.732 58.000 0.144 0.000 0.957 330 F CB 2.125 41.191 39.000 0.110 0.000 1.278 330 F HN 0.675 nan 8.300 nan 0.000 0.484 331 E N 1.527 121.940 120.200 0.354 0.000 2.114 331 E HA 0.123 4.472 4.350 -0.002 0.000 0.266 331 E C -1.632 175.112 176.600 0.240 0.000 0.896 331 E CA -0.694 55.854 56.400 0.247 0.000 0.750 331 E CB 0.832 30.660 29.700 0.212 0.000 1.121 331 E HN 0.675 nan 8.360 nan 0.000 0.413 332 D N 4.361 124.902 120.400 0.235 0.000 2.365 332 D HA 0.074 4.712 4.640 -0.002 0.000 0.237 332 D C 0.391 176.694 176.300 0.005 0.000 1.190 332 D CA -0.130 54.004 54.000 0.223 0.000 0.867 332 D CB 0.628 41.648 40.800 0.367 0.000 1.050 332 D HN 0.502 nan 8.370 nan 0.000 0.491 333 R N 3.144 123.559 120.500 -0.141 0.000 2.320 333 R HA 0.155 4.493 4.340 -0.002 0.000 0.211 333 R C 1.465 177.659 176.300 -0.177 0.000 0.931 333 R CA -0.088 55.714 56.100 -0.497 0.000 1.071 333 R CB 0.545 30.500 30.300 -0.575 0.000 1.025 333 R HN 0.300 nan 8.270 nan 0.000 0.495 334 R N 1.010 121.530 120.500 0.034 0.000 2.075 334 R HA 0.049 4.387 4.340 -0.002 0.000 0.226 334 R C -1.561 174.820 176.300 0.134 0.000 1.114 334 R CA 0.205 56.417 56.100 0.187 0.000 0.972 334 R CB -1.230 29.336 30.300 0.443 0.000 0.869 334 R HN 0.146 nan 8.270 nan 0.000 0.437 335 P HA 0.025 nan 4.420 nan 0.000 0.268 335 P C -0.909 176.350 177.300 -0.068 0.000 1.205 335 P CA 0.291 63.184 63.100 -0.345 0.000 0.771 335 P CB 0.997 32.287 31.700 -0.683 0.000 0.858 336 A N 2.292 125.100 122.820 -0.020 0.000 2.271 336 A HA 0.296 4.615 4.320 -0.002 0.000 0.288 336 A C 1.933 179.515 177.584 -0.004 0.000 1.094 336 A CA 0.163 52.213 52.037 0.021 0.000 0.828 336 A CB -0.082 18.938 19.000 0.033 0.000 1.091 336 A HN 0.502 nan 8.150 nan 0.000 0.493 337 S N 0.595 116.318 115.700 0.039 0.000 2.392 337 S HA -0.217 4.252 4.470 -0.002 0.000 0.232 337 S C 1.373 176.011 174.600 0.064 0.000 1.041 337 S CA 2.129 60.378 58.200 0.082 0.000 1.026 337 S CB -0.660 62.638 63.200 0.162 0.000 0.845 337 S HN 0.921 nan 8.310 nan 0.000 0.465 338 N N 0.762 119.484 118.700 0.037 0.000 2.370 338 N HA 0.091 4.829 4.740 -0.002 0.000 0.198 338 N C 0.141 175.607 175.510 -0.074 0.000 1.156 338 N CA -0.272 52.775 53.050 -0.006 0.000 0.839 338 N CB -0.751 37.761 38.487 0.042 0.000 0.989 338 N HN 0.362 nan 8.380 nan 0.000 0.468 339 I N 1.514 122.022 120.570 -0.104 0.000 2.892 339 I HA 0.036 4.205 4.170 -0.002 0.000 0.287 339 I C -0.001 176.024 176.117 -0.153 0.000 1.205 339 I CA -0.945 60.302 61.300 -0.089 0.000 1.409 339 I CB 0.392 38.311 38.000 -0.135 0.000 1.367 339 I HN 0.086 nan 8.210 nan 0.000 0.597 340 D N 8.932 129.339 120.400 0.012 0.000 2.365 340 D HA 0.211 4.850 4.640 -0.002 0.000 0.237 340 D C -1.729 174.568 176.300 -0.006 0.000 1.190 340 D CA -2.149 51.909 54.000 0.096 0.000 0.867 340 D CB 1.324 42.369 40.800 0.408 0.000 1.050 340 D HN 0.300 nan 8.370 nan 0.000 0.491 341 P HA -0.231 nan 4.420 nan 0.000 0.216 341 P C 1.016 178.268 177.300 -0.080 0.000 1.150 341 P CA 1.157 64.077 63.100 -0.300 0.000 0.843 341 P CB 0.079 31.457 31.700 -0.536 0.000 0.787 342 Y N 0.005 120.425 120.300 0.201 0.000 2.128 342 Y HA -0.157 4.392 4.550 -0.003 0.000 0.284 342 Y C 2.802 178.818 175.900 0.194 0.000 1.154 342 Y CA 0.770 59.024 58.100 0.257 0.000 1.149 342 Y CB -1.708 36.958 38.460 0.345 0.000 0.976 342 Y HN -0.143 nan 8.280 nan 0.000 0.505 343 L N -1.535 119.901 121.223 0.356 0.000 2.027 343 L HA -0.185 4.154 4.340 -0.002 0.000 0.206 343 L C 2.358 179.305 176.870 0.128 0.000 1.074 343 L CA 0.902 55.887 54.840 0.241 0.000 0.745 343 L CB -0.865 41.375 42.059 0.302 0.000 0.898 343 L HN 0.076 nan 8.230 nan 0.000 0.433 344 V N 0.177 120.134 119.914 0.072 0.000 2.237 344 V HA -0.295 3.824 4.120 -0.002 0.000 0.245 344 V C 2.796 178.856 176.094 -0.056 0.000 1.046 344 V CA 2.516 64.817 62.300 0.001 0.000 1.007 344 V CB -0.789 30.933 31.823 -0.168 0.000 0.638 344 V HN 0.679 nan 8.190 nan 0.000 0.445 345 T N -1.653 112.792 114.554 -0.182 0.000 2.788 345 T HA -0.099 4.249 4.350 -0.002 0.000 0.268 345 T C 1.933 176.680 174.700 0.079 0.000 1.044 345 T CA 1.528 63.387 62.100 -0.401 0.000 1.139 345 T CB -0.911 67.484 68.868 -0.787 0.000 0.867 345 T HN 0.487 nan 8.240 nan 0.000 0.454 346 G N 1.426 110.281 108.800 0.091 0.000 2.480 346 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.216 346 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.216 346 G C 1.496 176.360 174.900 -0.061 0.000 1.200 346 G CA 0.742 45.795 45.100 -0.078 0.000 0.782 346 G HN 0.546 nan 8.290 nan 0.000 0.554 347 I N 0.063 120.616 120.570 -0.029 0.000 2.614 347 I HA -0.071 4.097 4.170 -0.002 0.000 0.258 347 I C 2.601 178.734 176.117 0.026 0.000 1.189 347 I CA 1.105 62.370 61.300 -0.059 0.000 1.462 347 I CB 0.041 37.921 38.000 -0.200 0.000 1.092 347 I HN 0.282 nan 8.210 nan 0.000 0.442 348 M N 0.101 119.762 119.600 0.103 0.000 2.086 348 M HA -0.262 4.217 4.480 -0.002 0.000 0.261 348 M C 2.515 179.018 176.300 0.339 0.000 1.067 348 M CA 2.093 57.597 55.300 0.340 0.000 1.116 348 M CB -0.772 32.101 32.600 0.455 0.000 1.348 348 M HN 0.455 nan 8.290 nan 0.000 0.407 349 C N 0.545 120.024 119.300 0.298 0.000 2.432 349 C HA -0.175 4.284 4.460 -0.002 0.000 0.277 349 C C 2.666 177.662 174.990 0.010 0.000 1.249 349 C CA 1.821 60.945 59.018 0.178 0.000 1.725 349 C CB -1.308 26.507 27.740 0.124 0.000 2.028 349 C HN 0.797 nan 8.230 nan 0.000 0.477 350 E N 0.099 120.311 120.200 0.020 0.000 2.086 350 E HA -0.302 4.047 4.350 -0.002 0.000 0.200 350 E C 1.989 178.619 176.600 0.050 0.000 1.012 350 E CA 2.551 58.968 56.400 0.029 0.000 0.812 350 E CB -0.393 29.326 29.700 0.032 0.000 0.743 350 E HN 0.793 nan 8.360 nan 0.000 0.453 351 T N -2.295 112.333 114.554 0.123 0.000 3.051 351 T HA 0.093 4.442 4.350 -0.002 0.000 0.255 351 T C 1.780 176.525 174.700 0.075 0.000 1.085 351 T CA 0.665 62.829 62.100 0.108 0.000 1.109 351 T CB 0.328 69.287 68.868 0.153 0.000 0.921 351 T HN 0.074 nan 8.240 nan 0.000 0.488 352 V N 0.267 120.246 119.914 0.107 0.000 2.599 352 V HA 0.063 4.182 4.120 -0.002 0.000 0.245 352 V C 2.687 178.785 176.094 0.008 0.000 1.046 352 V CA 1.096 63.457 62.300 0.102 0.000 1.065 352 V CB -0.187 31.770 31.823 0.224 0.000 0.703 352 V HN 0.641 nan 8.190 nan 0.000 0.464 353 C N -0.451 118.776 119.300 -0.123 0.000 2.700 353 C HA 0.646 5.104 4.460 -0.002 0.000 0.297 353 C C 1.158 175.958 174.990 -0.316 0.000 1.293 353 C CA 0.242 59.054 59.018 -0.343 0.000 1.756 353 C CB -0.341 26.926 27.740 -0.789 0.000 2.210 353 C HN 0.729 nan 8.230 nan 0.000 0.553 354 G N 0.259 108.951 108.800 -0.180 0.000 2.521 354 G HA2 0.464 4.423 3.960 -0.002 0.000 0.589 354 G HA3 0.464 4.423 3.960 -0.002 0.000 0.589 354 G C -0.578 174.433 174.900 0.185 0.000 1.501 354 G CA -0.392 44.752 45.100 0.074 0.000 0.887 354 G HN 0.592 nan 8.290 nan 0.000 0.654 355 A N 0.958 123.848 122.820 0.118 0.000 2.387 355 A HA 0.804 5.122 4.320 -0.002 0.000 0.251 355 A C 0.547 178.196 177.584 0.108 0.000 1.113 355 A CA 0.335 52.431 52.037 0.098 0.000 0.794 355 A CB 0.246 19.277 19.000 0.052 0.000 1.069 355 A HN 1.380 nan 8.150 nan 0.000 0.506 356 I N -0.485 120.122 120.570 0.063 0.000 2.686 356 I HA 0.224 4.393 4.170 -0.002 0.000 0.295 356 I C 0.267 176.393 176.117 0.016 0.000 1.114 356 I CA -0.611 60.707 61.300 0.030 0.000 1.038 356 I CB 2.327 40.334 38.000 0.013 0.000 1.238 356 I HN 0.896 nan 8.210 nan 0.000 0.420 357 D N 2.812 123.217 120.400 0.009 0.000 2.317 357 D HA -0.157 4.481 4.640 -0.002 0.000 0.211 357 D C 1.104 177.407 176.300 0.006 0.000 0.966 357 D CA 0.908 54.913 54.000 0.007 0.000 0.876 357 D CB -0.041 40.762 40.800 0.005 0.000 0.927 357 D HN 0.568 nan 8.370 nan 0.000 0.519 358 N N 1.115 119.817 118.700 0.002 0.000 2.457 358 N HA -0.007 4.732 4.740 -0.002 0.000 0.180 358 N C -0.324 175.189 175.510 0.004 0.000 1.050 358 N CA 0.651 53.703 53.050 0.003 0.000 0.906 358 N CB 0.356 38.839 38.487 -0.006 0.000 0.968 358 N HN 0.276 nan 8.380 nan 0.000 0.445 359 A N -0.843 121.977 122.820 0.001 0.000 2.589 359 A HA 0.449 4.768 4.320 -0.002 0.000 0.296 359 A C -2.006 175.577 177.584 -0.000 0.000 1.062 359 A CA -0.771 51.265 52.037 -0.001 0.000 0.686 359 A CB 1.232 20.221 19.000 -0.019 0.000 1.282 359 A HN 0.156 nan 8.150 nan 0.000 0.404 360 D N 2.529 122.927 120.400 -0.002 0.000 2.469 360 D HA 0.399 5.037 4.640 -0.002 0.000 0.251 360 D C 0.807 177.097 176.300 -0.017 0.000 1.173 360 D CA -0.528 53.467 54.000 -0.008 0.000 0.882 360 D CB 0.951 41.746 40.800 -0.008 0.000 1.129 360 D HN 0.259 nan 8.370 nan 0.000 0.549 361 M N 1.566 121.151 119.600 -0.024 0.000 2.086 361 M HA -0.125 4.353 4.480 -0.002 0.000 0.261 361 M C 2.126 178.394 176.300 -0.053 0.000 1.067 361 M CA 1.434 56.715 55.300 -0.032 0.000 1.116 361 M CB -1.436 31.143 32.600 -0.035 0.000 1.348 361 M HN 0.561 nan 8.290 nan 0.000 0.407 362 T N -0.325 114.177 114.554 -0.087 0.000 2.867 362 T HA -0.136 4.213 4.350 -0.002 0.000 0.268 362 T C 1.858 176.469 174.700 -0.147 0.000 1.057 362 T CA 1.309 63.302 62.100 -0.178 0.000 1.136 362 T CB 0.054 68.821 68.868 -0.168 0.000 0.874 362 T HN 0.363 nan 8.240 nan 0.000 0.466 363 K N 0.496 120.860 120.400 -0.060 0.000 2.097 363 K HA -0.034 4.284 4.320 -0.002 0.000 0.206 363 K C 1.166 177.790 176.600 0.040 0.000 1.049 363 K CA 0.906 57.186 56.287 -0.012 0.000 0.933 363 K CB -0.205 32.292 32.500 -0.006 0.000 0.717 363 K HN 0.367 nan 8.250 nan 0.000 0.442 364 E N 0.735 120.948 120.200 0.023 0.000 1.943 364 E HA -0.111 4.238 4.350 -0.002 0.000 0.254 364 E C -1.328 175.338 176.600 0.110 0.000 1.239 364 E CA 0.503 56.899 56.400 -0.005 0.000 1.027 364 E CB -0.550 29.109 29.700 -0.069 0.000 1.087 364 E HN 0.036 nan 8.360 nan 0.000 0.437 365 F N 2.667 122.510 119.950 -0.179 0.000 3.271 365 F HA 0.112 4.637 4.527 -0.002 0.000 0.432 365 F C -0.659 175.088 175.800 -0.089 0.000 1.038 365 F CA -0.572 57.349 58.000 -0.132 0.000 1.301 365 F CB 0.285 39.234 39.000 -0.084 0.000 2.756 365 F HN 0.368 nan 8.300 nan 0.000 0.651 366 E N 0.000 120.156 120.200 -0.073 0.000 2.725 366 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 366 E CA 0.000 56.345 56.400 -0.091 0.000 0.976 366 E CB 0.000 29.658 29.700 -0.069 0.000 0.812 366 E HN 0.000 nan 8.360 nan 0.000 0.440