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 1rjw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKAAVVEQFK EPLKIKEVEK PTISYGEVLV RIKACGVCHT DLHAAHGDWP DATA SEQUENCE VKPKLPLIPG HEGVGIVEEV GPGVTHLKVG DRVGIPWLYS ACGHCDYCLS DATA SEQUENCE GQETLCEHQK NAGYSVDGGY AEYCRAAADY VVKIPDNLSF EEAAPIFCAG DATA SEQUENCE VTTYKALKVT GAKPGEWVAI YGIGGLGHVA VQYAKAMGLN VVAVDIGDEK DATA SEQUENCE LELAKELGAD LVVNPLKEDA AKFMKEKVGG VHAAVVTAVS KPAFQSAYNS DATA SEQUENCE IRRGGACVLV GLPPEEMPIP IFDTVLNGIK IIGSIVGTRK DLQEALQFAA DATA SEQUENCE EGKVKTIIEV QPLEKINEVF DRMLKGQING RVVLTLEDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.066 0.000 1.140 1 M CA 0.000 55.365 55.300 0.109 0.000 0.988 1 M CB 0.000 32.728 32.600 0.214 0.000 1.302 2 K N 1.555 121.984 120.400 0.048 0.000 2.185 2 K HA 0.875 5.194 4.320 -0.001 0.000 0.271 2 K C -1.250 175.364 176.600 0.023 0.000 1.013 2 K CA 0.214 56.514 56.287 0.021 0.000 0.943 2 K CB 1.426 33.925 32.500 -0.002 0.000 0.998 2 K HN 0.925 nan 8.250 nan 0.000 0.468 3 A N 1.680 124.513 122.820 0.021 0.000 2.599 3 A HA 0.567 4.886 4.320 -0.001 0.000 0.294 3 A C -1.733 175.875 177.584 0.040 0.000 1.055 3 A CA -0.640 51.420 52.037 0.038 0.000 0.683 3 A CB 1.215 20.247 19.000 0.053 0.000 1.278 3 A HN 0.707 nan 8.150 nan 0.000 0.412 4 A N 0.597 123.461 122.820 0.074 0.000 2.276 4 A HA 0.664 4.983 4.320 -0.001 0.000 0.300 4 A C -0.140 177.511 177.584 0.112 0.000 1.235 4 A CA -0.079 52.009 52.037 0.085 0.000 0.867 4 A CB 0.391 19.456 19.000 0.107 0.000 1.137 4 A HN 2.266 nan 8.150 nan 0.000 0.527 5 V N 3.848 123.803 119.914 0.069 0.000 2.789 5 V HA 0.638 4.757 4.120 -0.001 0.000 0.311 5 V C -0.777 175.339 176.094 0.036 0.000 1.073 5 V CA -0.549 61.779 62.300 0.047 0.000 0.921 5 V CB 2.079 33.912 31.823 0.017 0.000 1.009 5 V HN 0.650 nan 8.190 nan 0.000 0.426 6 V N 6.546 126.470 119.914 0.018 0.000 2.385 6 V HA 0.407 4.526 4.120 -0.001 0.000 0.269 6 V C 0.834 176.873 176.094 -0.093 0.000 1.043 6 V CA 0.064 62.359 62.300 -0.008 0.000 0.906 6 V CB 0.780 32.605 31.823 0.003 0.000 0.995 6 V HN 1.072 nan 8.190 nan 0.000 0.467 7 E N 3.056 123.199 120.200 -0.094 0.000 2.307 7 E HA 0.136 4.485 4.350 -0.001 0.000 0.195 7 E C 0.005 176.481 176.600 -0.207 0.000 0.975 7 E CA 0.290 56.614 56.400 -0.126 0.000 0.878 7 E CB 0.570 30.227 29.700 -0.072 0.000 0.845 7 E HN 0.726 nan 8.360 nan 0.000 0.488 8 Q N 0.123 119.798 119.800 -0.207 0.000 2.340 8 Q HA 0.308 4.647 4.340 -0.001 0.000 0.276 8 Q C -1.253 174.633 176.000 -0.189 0.000 1.048 8 Q CA -0.718 54.932 55.803 -0.254 0.000 0.832 8 Q CB 1.801 30.473 28.738 -0.110 0.000 1.373 8 Q HN -0.047 nan 8.270 nan 0.000 0.409 9 F N 1.955 121.904 119.950 -0.002 0.000 2.563 9 F HA 0.066 4.592 4.527 -0.002 0.000 0.363 9 F C 1.057 176.849 175.800 -0.013 0.000 1.123 9 F CA 0.345 58.346 58.000 0.002 0.000 1.307 9 F CB 0.275 39.270 39.000 -0.009 0.000 1.115 9 F HN 0.644 nan 8.300 nan 0.000 0.592 10 K N -1.299 119.223 120.400 0.204 0.000 3.472 10 K HA -0.193 4.126 4.320 -0.001 0.000 0.315 10 K C -0.392 176.219 176.600 0.019 0.000 1.320 10 K CA 0.916 57.184 56.287 -0.032 0.000 0.962 10 K CB -0.782 31.652 32.500 -0.110 0.000 1.251 10 K HN 0.493 nan 8.250 nan 0.000 0.443 11 E N 0.846 121.093 120.200 0.077 0.000 2.202 11 E HA 0.289 4.638 4.350 -0.001 0.000 0.272 11 E C -2.287 174.373 176.600 0.100 0.000 0.951 11 E CA -2.211 54.224 56.400 0.058 0.000 0.813 11 E CB 0.981 30.696 29.700 0.025 0.000 1.151 11 E HN -0.009 nan 8.360 nan 0.000 0.398 12 P HA 0.018 nan 4.420 nan 0.000 0.267 12 P C -0.281 177.078 177.300 0.097 0.000 1.200 12 P CA -0.320 62.848 63.100 0.113 0.000 0.772 12 P CB 0.537 32.282 31.700 0.075 0.000 0.855 13 L N 2.784 124.080 121.223 0.122 0.000 2.439 13 L HA 0.158 4.497 4.340 -0.001 0.000 0.269 13 L C 1.291 178.187 176.870 0.045 0.000 1.179 13 L CA 0.754 55.650 54.840 0.094 0.000 0.828 13 L CB -0.282 41.850 42.059 0.123 0.000 1.106 13 L HN 0.277 nan 8.230 nan 0.000 0.467 14 K N 2.978 123.397 120.400 0.031 0.000 2.235 14 K HA 0.449 4.768 4.320 -0.001 0.000 0.266 14 K C -1.013 175.593 176.600 0.010 0.000 0.980 14 K CA -0.793 55.502 56.287 0.013 0.000 0.849 14 K CB 1.378 33.882 32.500 0.006 0.000 1.098 14 K HN 0.259 nan 8.250 nan 0.000 0.445 15 I N 5.141 125.710 120.570 -0.002 0.000 2.281 15 I HA 0.089 4.258 4.170 -0.001 0.000 0.293 15 I C 0.181 176.295 176.117 -0.005 0.000 1.085 15 I CA 0.264 61.559 61.300 -0.008 0.000 1.257 15 I CB 0.027 38.011 38.000 -0.026 0.000 1.430 15 I HN 0.528 nan 8.210 nan 0.000 0.489 16 K N 4.082 124.483 120.400 0.002 0.000 2.430 16 K HA 0.634 4.954 4.320 -0.001 0.000 0.268 16 K C -0.923 175.682 176.600 0.007 0.000 1.043 16 K CA -1.061 55.228 56.287 0.002 0.000 0.899 16 K CB 1.489 33.990 32.500 0.001 0.000 1.472 16 K HN -0.007 nan 8.250 nan 0.000 0.451 17 E N 1.134 121.338 120.200 0.007 0.000 2.301 17 E HA 0.323 4.672 4.350 -0.001 0.000 0.275 17 E C -0.344 176.264 176.600 0.013 0.000 1.030 17 E CA -0.487 55.920 56.400 0.013 0.000 0.852 17 E CB 1.790 31.496 29.700 0.010 0.000 1.060 17 E HN 0.512 nan 8.360 nan 0.000 0.401 18 V N -0.953 118.973 119.914 0.020 0.000 3.181 18 V HA 0.448 4.567 4.120 -0.001 0.000 0.308 18 V C -0.164 175.940 176.094 0.018 0.000 1.214 18 V CA -1.162 61.148 62.300 0.017 0.000 1.053 18 V CB 1.690 33.526 31.823 0.021 0.000 1.069 18 V HN 0.533 nan 8.190 nan 0.000 0.441 19 E N 1.135 121.341 120.200 0.010 0.000 2.413 19 E HA 0.162 4.511 4.350 -0.001 0.000 0.263 19 E C -0.436 176.168 176.600 0.006 0.000 1.015 19 E CA -0.179 56.222 56.400 0.003 0.000 0.916 19 E CB 0.850 30.548 29.700 -0.003 0.000 0.947 19 E HN 0.608 nan 8.360 nan 0.000 0.440 20 K N 4.454 124.844 120.400 -0.018 0.000 2.339 20 K HA 0.138 4.458 4.320 -0.001 0.000 0.286 20 K C -2.081 174.489 176.600 -0.051 0.000 1.050 20 K CA -1.666 54.591 56.287 -0.050 0.000 0.956 20 K CB 0.476 32.884 32.500 -0.153 0.000 0.990 20 K HN 0.243 nan 8.250 nan 0.000 0.475 21 P HA -0.024 nan 4.420 nan 0.000 0.265 21 P C -0.713 176.572 177.300 -0.026 0.000 1.193 21 P CA -0.130 62.969 63.100 -0.002 0.000 0.765 21 P CB 0.741 32.466 31.700 0.041 0.000 0.823 22 T N 0.646 115.195 114.554 -0.009 0.000 2.929 22 T HA 0.726 5.075 4.350 -0.001 0.000 0.284 22 T C 0.506 175.216 174.700 0.016 0.000 1.014 22 T CA -0.876 61.218 62.100 -0.010 0.000 1.051 22 T CB 1.063 69.928 68.868 -0.006 0.000 1.028 22 T HN 0.481 nan 8.240 nan 0.000 0.485 23 I N -0.968 119.612 120.570 0.017 0.000 2.957 23 I HA 0.862 5.032 4.170 -0.001 0.000 0.310 23 I C -0.156 175.986 176.117 0.042 0.000 1.063 23 I CA -1.063 60.258 61.300 0.035 0.000 1.033 23 I CB 2.409 40.427 38.000 0.029 0.000 1.230 23 I HN 0.933 nan 8.210 nan 0.000 0.447 24 S N 2.247 117.983 115.700 0.060 0.000 3.359 24 S HA 0.399 4.868 4.470 -0.001 0.000 0.323 24 S C -0.642 174.015 174.600 0.096 0.000 1.143 24 S CA -0.637 57.614 58.200 0.085 0.000 0.989 24 S CB 0.163 63.426 63.200 0.106 0.000 1.375 24 S HN 0.749 nan 8.310 nan 0.000 0.728 25 Y N 2.189 122.512 120.300 0.039 0.000 2.881 25 Y HA 0.325 4.874 4.550 -0.001 0.000 0.335 25 Y C 1.571 177.504 175.900 0.056 0.000 1.263 25 Y CA 1.662 59.788 58.100 0.043 0.000 1.572 25 Y CB -0.463 38.022 38.460 0.041 0.000 1.237 25 Y HN 1.425 nan 8.280 nan 0.000 0.568 26 G N 3.893 112.276 108.800 -0.695 0.000 2.179 26 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.257 26 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.257 26 G C -0.116 174.709 174.900 -0.125 0.000 1.010 26 G CA 0.451 45.297 45.100 -0.425 0.000 0.736 26 G HN 0.659 nan 8.290 nan 0.000 0.513 27 E N -1.421 118.732 120.200 -0.079 0.000 2.339 27 E HA 0.753 5.102 4.350 -0.001 0.000 0.262 27 E C -0.089 176.498 176.600 -0.022 0.000 0.934 27 E CA -0.691 55.701 56.400 -0.013 0.000 0.802 27 E CB 2.720 32.446 29.700 0.044 0.000 1.275 27 E HN 0.770 nan 8.360 nan 0.000 0.427 28 V N -1.626 118.290 119.914 0.002 0.000 3.049 28 V HA 0.536 4.656 4.120 -0.001 0.000 0.309 28 V C -0.993 175.125 176.094 0.041 0.000 1.148 28 V CA -1.079 61.223 62.300 0.003 0.000 0.990 28 V CB 1.752 33.564 31.823 -0.018 0.000 1.039 28 V HN 0.592 nan 8.190 nan 0.000 0.430 29 L N 3.108 124.360 121.223 0.047 0.000 2.282 29 L HA 0.715 5.054 4.340 -0.001 0.000 0.288 29 L C -0.968 175.974 176.870 0.120 0.000 1.033 29 L CA -0.580 54.312 54.840 0.087 0.000 0.807 29 L CB 1.675 43.766 42.059 0.053 0.000 1.209 29 L HN 0.713 nan 8.230 nan 0.000 0.423 30 V N 5.622 125.624 119.914 0.147 0.000 2.448 30 V HA 0.411 4.530 4.120 -0.001 0.000 0.295 30 V C 0.116 176.253 176.094 0.072 0.000 1.025 30 V CA -0.731 61.624 62.300 0.093 0.000 0.859 30 V CB 1.791 33.640 31.823 0.042 0.000 0.988 30 V HN 0.699 nan 8.190 nan 0.000 0.431 31 R N 4.948 125.426 120.500 -0.036 0.000 2.216 31 R HA 0.409 4.748 4.340 -0.001 0.000 0.332 31 R C -0.614 175.487 176.300 -0.332 0.000 1.056 31 R CA -0.633 55.254 56.100 -0.356 0.000 0.901 31 R CB 0.466 30.578 30.300 -0.314 0.000 1.039 31 R HN 0.549 nan 8.270 nan 0.000 0.456 32 I N 5.589 125.946 120.570 -0.356 0.000 2.471 32 I HA 0.032 4.201 4.170 -0.001 0.000 0.286 32 I C 0.912 176.814 176.117 -0.358 0.000 1.079 32 I CA 0.210 61.330 61.300 -0.301 0.000 1.398 32 I CB 1.252 39.136 38.000 -0.194 0.000 1.403 32 I HN 0.652 nan 8.210 nan 0.000 0.530 33 K N 4.385 124.507 120.400 -0.463 0.000 2.335 33 K HA 0.447 4.766 4.320 -0.001 0.000 0.195 33 K C 0.315 176.740 176.600 -0.292 0.000 1.058 33 K CA 0.336 56.339 56.287 -0.473 0.000 0.988 33 K CB 0.843 32.798 32.500 -0.909 0.000 0.880 33 K HN 0.688 nan 8.250 nan 0.000 0.513 34 A N 0.097 122.771 122.820 -0.243 0.000 2.608 34 A HA 0.568 4.887 4.320 -0.001 0.000 0.292 34 A C -1.635 175.895 177.584 -0.089 0.000 1.066 34 A CA -0.691 51.273 52.037 -0.122 0.000 0.676 34 A CB 1.400 20.378 19.000 -0.035 0.000 1.277 34 A HN 0.142 nan 8.150 nan 0.000 0.413 35 C N 0.982 120.245 119.300 -0.061 0.000 2.716 35 C HA 0.718 5.177 4.460 -0.001 0.000 0.366 35 C C 0.689 175.679 174.990 0.001 0.000 1.073 35 C CA 0.319 59.331 59.018 -0.009 0.000 1.260 35 C CB 0.373 28.150 27.740 0.062 0.000 1.755 35 C HN 1.762 nan 8.230 nan 0.000 0.475 36 G N 3.610 112.433 108.800 0.038 0.000 2.527 36 G HA2 0.488 4.447 3.960 -0.001 0.000 0.248 36 G HA3 0.488 4.447 3.960 -0.001 0.000 0.248 36 G C -0.548 174.394 174.900 0.070 0.000 1.231 36 G CA -0.111 45.014 45.100 0.043 0.000 0.838 36 G HN 0.905 nan 8.290 nan 0.000 0.570 37 V N 1.091 121.036 119.914 0.052 0.000 2.370 37 V HA 0.344 4.463 4.120 -0.001 0.000 0.279 37 V C 0.175 176.320 176.094 0.085 0.000 1.029 37 V CA -0.803 61.568 62.300 0.119 0.000 0.870 37 V CB 0.921 32.770 31.823 0.042 0.000 0.984 37 V HN 0.872 nan 8.190 nan 0.000 0.451 38 C N 4.962 124.330 119.300 0.114 0.000 2.411 38 C HA 0.450 4.909 4.460 -0.001 0.000 0.330 38 C C 1.911 176.942 174.990 0.069 0.000 1.224 38 C CA -0.514 58.558 59.018 0.091 0.000 1.770 38 C CB 0.885 28.692 27.740 0.111 0.000 2.297 38 C HN 0.999 nan 8.230 nan 0.000 0.507 39 H N 1.865 120.974 119.070 0.065 0.000 2.460 39 H HA -0.112 4.443 4.556 -0.001 0.000 0.297 39 H C 1.918 177.141 175.328 -0.176 0.000 1.103 39 H CA 2.270 58.274 56.048 -0.074 0.000 1.292 39 H CB -0.104 29.655 29.762 -0.005 0.000 1.376 39 H HN 0.760 nan 8.280 nan 0.000 0.531 40 T N 0.592 115.241 114.554 0.158 0.000 2.867 40 T HA -0.100 4.249 4.350 -0.001 0.000 0.268 40 T C 1.475 176.187 174.700 0.021 0.000 1.057 40 T CA 1.076 63.259 62.100 0.139 0.000 1.136 40 T CB -0.063 68.918 68.868 0.187 0.000 0.874 40 T HN 0.408 nan 8.240 nan 0.000 0.466 41 D N 0.965 121.420 120.400 0.092 0.000 2.144 41 D HA -0.028 4.611 4.640 -0.001 0.000 0.200 41 D C 2.022 178.143 176.300 -0.298 0.000 0.978 41 D CA 0.548 54.584 54.000 0.060 0.000 0.833 41 D CB -0.251 40.712 40.800 0.271 0.000 0.961 41 D HN 0.222 nan 8.370 nan 0.000 0.470 42 L N 1.035 121.873 121.223 -0.642 0.000 2.027 42 L HA -0.147 4.193 4.340 -0.001 0.000 0.206 42 L C 2.112 178.416 176.870 -0.944 0.000 1.074 42 L CA 1.761 55.891 54.840 -1.183 0.000 0.745 42 L CB -0.611 40.791 42.059 -1.096 0.000 0.898 42 L HN 0.082 nan 8.230 nan 0.000 0.433 43 H N -0.783 117.912 119.070 -0.625 0.000 2.457 43 H HA 0.091 4.646 4.556 -0.001 0.000 0.294 43 H C 2.103 177.051 175.328 -0.633 0.000 1.064 43 H CA 1.022 56.614 56.048 -0.760 0.000 1.330 43 H CB -0.337 28.621 29.762 -1.341 0.000 1.395 43 H HN 0.484 nan 8.280 nan 0.000 0.541 44 A N 1.080 123.704 122.820 -0.327 0.000 1.897 44 A HA 0.023 4.343 4.320 -0.001 0.000 0.215 44 A C 2.671 180.196 177.584 -0.098 0.000 1.181 44 A CA 1.374 53.296 52.037 -0.192 0.000 0.620 44 A CB -0.680 18.286 19.000 -0.057 0.000 0.821 44 A HN 0.394 nan 8.150 nan 0.000 0.443 45 A N -0.970 121.787 122.820 -0.105 0.000 1.972 45 A HA -0.168 4.152 4.320 -0.001 0.000 0.219 45 A C 1.837 179.592 177.584 0.286 0.000 1.169 45 A CA 1.533 53.619 52.037 0.081 0.000 0.635 45 A CB -0.881 18.105 19.000 -0.024 0.000 0.810 45 A HN 0.772 nan 8.150 nan 0.000 0.446 46 H N -1.565 117.458 119.070 -0.078 0.000 2.553 46 H HA 0.255 4.810 4.556 -0.001 0.000 0.265 46 H C 1.564 176.737 175.328 -0.260 0.000 0.964 46 H CA -0.135 55.865 56.048 -0.079 0.000 1.156 46 H CB 0.207 29.896 29.762 -0.121 0.000 1.411 46 H HN 0.616 nan 8.280 nan 0.000 0.558 47 G N 2.771 111.333 108.800 -0.396 0.000 2.361 47 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.294 47 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.294 47 G C 0.428 175.057 174.900 -0.452 0.000 1.004 47 G CA 0.923 45.483 45.100 -0.900 0.000 0.870 47 G HN 0.654 nan 8.290 nan 0.000 0.510 48 D N -1.747 118.499 120.400 -0.256 0.000 2.336 48 D HA 0.108 4.748 4.640 -0.001 0.000 0.229 48 D C 0.661 176.982 176.300 0.036 0.000 1.061 48 D CA -0.212 53.718 54.000 -0.117 0.000 0.875 48 D CB 0.157 40.922 40.800 -0.058 0.000 0.904 48 D HN 0.402 nan 8.370 nan 0.000 0.525 49 W N 1.057 122.321 121.300 -0.059 0.000 2.497 49 W HA 0.329 4.988 4.660 -0.002 0.000 0.359 49 W C -1.239 175.262 176.519 -0.030 0.000 1.131 49 W CA -2.682 54.641 57.345 -0.037 0.000 1.280 49 W CB 0.301 29.777 29.460 0.026 0.000 1.319 49 W HN -0.219 nan 8.180 nan 0.000 0.626 50 P HA -0.147 nan 4.420 nan 0.000 0.214 50 P C 0.384 177.749 177.300 0.109 0.000 1.163 50 P CA 1.566 64.718 63.100 0.087 0.000 0.889 50 P CB 0.279 31.988 31.700 0.015 0.000 0.790 51 V N 2.229 122.237 119.914 0.156 0.000 2.339 51 V HA 0.132 4.251 4.120 -0.001 0.000 0.261 51 V C 0.769 177.064 176.094 0.335 0.000 1.058 51 V CA -0.434 61.979 62.300 0.190 0.000 0.897 51 V CB 0.038 31.951 31.823 0.151 0.000 1.052 51 V HN 0.047 nan 8.190 nan 0.000 0.480 52 K N 6.639 127.159 120.400 0.199 0.000 2.237 52 K HA 0.382 4.701 4.320 -0.001 0.000 0.270 52 K C -2.110 174.564 176.600 0.123 0.000 1.015 52 K CA -1.288 55.058 56.287 0.098 0.000 0.949 52 K CB 0.810 33.280 32.500 -0.049 0.000 0.976 52 K HN 0.429 nan 8.250 nan 0.000 0.472 53 P HA 0.021 nan 4.420 nan 0.000 0.275 53 P C -1.099 176.217 177.300 0.027 0.000 1.266 53 P CA -0.451 62.477 63.100 -0.286 0.000 0.793 53 P CB 0.532 31.740 31.700 -0.820 0.000 1.074 54 K N 0.282 120.669 120.400 -0.021 0.000 2.168 54 K HA 0.513 4.832 4.320 -0.001 0.000 0.258 54 K C -0.749 175.826 176.600 -0.041 0.000 1.010 54 K CA -0.577 55.709 56.287 -0.002 0.000 0.929 54 K CB 0.410 32.896 32.500 -0.023 0.000 0.998 54 K HN 0.372 nan 8.250 nan 0.000 0.479 55 L N 2.089 123.269 121.223 -0.073 0.000 2.431 55 L HA 0.407 4.746 4.340 -0.001 0.000 0.266 55 L C -2.221 174.586 176.870 -0.105 0.000 0.978 55 L CA -2.380 52.369 54.840 -0.151 0.000 0.822 55 L CB 2.066 43.946 42.059 -0.297 0.000 1.310 55 L HN 0.754 nan 8.230 nan 0.000 0.409 56 P HA 0.282 nan 4.420 nan 0.000 0.271 56 P C -1.436 175.813 177.300 -0.085 0.000 1.244 56 P CA -0.447 62.592 63.100 -0.101 0.000 0.793 56 P CB 0.647 32.308 31.700 -0.065 0.000 0.984 57 L N 1.384 122.562 121.223 -0.075 0.000 2.493 57 L HA 0.457 4.796 4.340 -0.001 0.000 0.265 57 L C -1.426 175.423 176.870 -0.034 0.000 0.954 57 L CA -0.534 54.271 54.840 -0.059 0.000 0.844 57 L CB 1.595 43.611 42.059 -0.073 0.000 1.302 57 L HN 0.367 nan 8.230 nan 0.000 0.405 58 I N 6.722 127.273 120.570 -0.030 0.000 2.291 58 I HA 0.294 4.463 4.170 -0.001 0.000 0.290 58 I C -2.037 174.027 176.117 -0.088 0.000 1.050 58 I CA -1.656 59.635 61.300 -0.015 0.000 1.245 58 I CB 1.586 39.597 38.000 0.020 0.000 1.405 58 I HN 0.408 nan 8.210 nan 0.000 0.478 59 P HA 0.314 nan 4.420 nan 0.000 0.275 59 P C -0.297 176.565 177.300 -0.731 0.000 1.266 59 P CA -0.097 62.728 63.100 -0.458 0.000 0.793 59 P CB 0.716 32.058 31.700 -0.597 0.000 1.074 60 G N 0.527 109.036 108.800 -0.485 0.000 3.435 60 G HA2 -0.015 3.944 3.960 -0.001 0.000 0.683 60 G HA3 -0.015 3.944 3.960 -0.001 0.000 0.683 60 G C -0.265 174.749 174.900 0.190 0.000 1.189 60 G CA -0.522 44.493 45.100 -0.142 0.000 1.069 60 G HN 0.862 nan 8.290 nan 0.000 0.508 61 H N 0.372 119.575 119.070 0.223 0.000 2.649 61 H HA 0.398 4.954 4.556 -0.001 0.000 0.258 61 H C 0.179 175.681 175.328 0.290 0.000 1.165 61 H CA 0.097 56.323 56.048 0.298 0.000 1.006 61 H CB 0.773 30.821 29.762 0.476 0.000 1.743 61 H HN 0.554 nan 8.280 nan 0.000 0.609 62 E N 1.170 121.393 120.200 0.037 0.000 3.157 62 E HA 0.231 4.580 4.350 -0.001 0.000 0.203 62 E C 0.141 176.728 176.600 -0.021 0.000 0.982 62 E CA -0.498 55.936 56.400 0.055 0.000 1.217 62 E CB 1.079 30.799 29.700 0.035 0.000 1.123 62 E HN 0.477 nan 8.360 nan 0.000 0.457 63 G N 1.332 110.111 108.800 -0.035 0.000 2.339 63 G HA2 0.406 4.365 3.960 -0.001 0.000 0.287 63 G HA3 0.406 4.365 3.960 -0.001 0.000 0.287 63 G C 0.121 174.879 174.900 -0.235 0.000 1.163 63 G CA -0.289 44.763 45.100 -0.080 0.000 0.872 63 G HN 0.073 nan 8.290 nan 0.000 0.464 64 V N 1.035 120.819 119.914 -0.217 0.000 2.769 64 V HA 1.069 5.188 4.120 -0.001 0.000 0.312 64 V C 0.389 176.334 176.094 -0.249 0.000 1.061 64 V CA 0.035 62.213 62.300 -0.203 0.000 0.931 64 V CB 1.395 33.198 31.823 -0.032 0.000 1.010 64 V HN 1.423 nan 8.190 nan 0.000 0.433 65 G N 2.453 111.141 108.800 -0.187 0.000 2.450 65 G HA2 0.583 4.542 3.960 -0.001 0.000 0.273 65 G HA3 0.583 4.542 3.960 -0.001 0.000 0.273 65 G C -2.054 172.798 174.900 -0.081 0.000 1.221 65 G CA -0.559 44.288 45.100 -0.421 0.000 0.900 65 G HN 0.797 nan 8.290 nan 0.000 0.483 66 I N 0.224 120.737 120.570 -0.096 0.000 2.603 66 I HA 0.491 4.660 4.170 -0.001 0.000 0.300 66 I C 0.235 176.369 176.117 0.028 0.000 1.017 66 I CA -0.952 60.370 61.300 0.037 0.000 1.098 66 I CB 2.173 40.205 38.000 0.054 0.000 1.279 66 I HN 0.230 nan 8.210 nan 0.000 0.437 67 V N 4.763 124.704 119.914 0.044 0.000 2.446 67 V HA 0.045 4.164 4.120 -0.001 0.000 0.276 67 V C 1.232 177.353 176.094 0.045 0.000 1.030 67 V CA 0.165 62.486 62.300 0.036 0.000 1.033 67 V CB 0.642 32.471 31.823 0.011 0.000 0.993 67 V HN 0.927 nan 8.190 nan 0.000 0.477 68 E N 4.056 124.298 120.200 0.070 0.000 2.190 68 E HA 0.026 4.375 4.350 -0.001 0.000 0.191 68 E C 0.428 177.052 176.600 0.040 0.000 0.978 68 E CA 0.558 57.005 56.400 0.079 0.000 0.839 68 E CB 0.516 30.310 29.700 0.157 0.000 0.787 68 E HN 0.922 nan 8.360 nan 0.000 0.473 69 E N -0.432 119.784 120.200 0.026 0.000 2.378 69 E HA 0.303 4.652 4.350 -0.001 0.000 0.283 69 E C -0.972 175.624 176.600 -0.007 0.000 0.979 69 E CA -0.904 55.499 56.400 0.004 0.000 0.795 69 E CB 1.586 31.284 29.700 -0.003 0.000 1.221 69 E HN 0.003 nan 8.360 nan 0.000 0.428 70 V N -0.379 119.523 119.914 -0.020 0.000 2.547 70 V HA 0.896 5.015 4.120 -0.001 0.000 0.299 70 V C 0.459 176.533 176.094 -0.034 0.000 1.040 70 V CA 0.191 62.467 62.300 -0.039 0.000 0.913 70 V CB 1.255 33.042 31.823 -0.060 0.000 0.992 70 V HN 0.835 nan 8.190 nan 0.000 0.449 71 G N 3.207 111.980 108.800 -0.046 0.000 2.547 71 G HA2 0.624 4.583 3.960 -0.001 0.000 0.291 71 G HA3 0.624 4.583 3.960 -0.001 0.000 0.291 71 G C -2.843 172.023 174.900 -0.057 0.000 1.211 71 G CA -1.749 43.329 45.100 -0.037 0.000 0.950 71 G HN 0.727 nan 8.290 nan 0.000 0.504 72 P HA 0.211 nan 4.420 nan 0.000 0.265 72 P C 0.908 178.152 177.300 -0.093 0.000 1.193 72 P CA 1.546 64.663 63.100 0.028 0.000 0.765 72 P CB 1.007 32.793 31.700 0.144 0.000 0.823 73 G N 1.180 109.960 108.800 -0.033 0.000 2.199 73 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.254 73 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.254 73 G C -0.007 174.803 174.900 -0.152 0.000 0.982 73 G CA -0.111 44.931 45.100 -0.097 0.000 0.632 73 G HN 0.523 nan 8.290 nan 0.000 0.529 74 V N 2.248 122.080 119.914 -0.137 0.000 2.385 74 V HA 0.557 4.676 4.120 -0.001 0.000 0.269 74 V C 1.380 177.455 176.094 -0.031 0.000 1.043 74 V CA 0.846 63.099 62.300 -0.078 0.000 0.906 74 V CB 1.023 32.773 31.823 -0.121 0.000 0.995 74 V HN 0.671 nan 8.190 nan 0.000 0.467 75 T N -0.730 113.851 114.554 0.045 0.000 2.964 75 T HA -0.024 4.326 4.350 -0.001 0.000 0.249 75 T C 1.451 176.180 174.700 0.048 0.000 1.000 75 T CA 0.562 62.685 62.100 0.038 0.000 0.992 75 T CB -0.171 68.730 68.868 0.054 0.000 1.087 75 T HN 0.762 nan 8.240 nan 0.000 0.489 76 H N 1.267 120.318 119.070 -0.033 0.000 2.547 76 H HA 0.379 4.934 4.556 -0.001 0.000 0.272 76 H C 0.424 175.740 175.328 -0.020 0.000 0.989 76 H CA -0.091 55.941 56.048 -0.027 0.000 1.214 76 H CB -0.222 29.518 29.762 -0.037 0.000 1.389 76 H HN 0.344 nan 8.280 nan 0.000 0.577 77 L N 1.875 122.821 121.223 -0.462 0.000 2.362 77 L HA 0.423 4.762 4.340 -0.001 0.000 0.271 77 L C -0.258 176.514 176.870 -0.162 0.000 1.002 77 L CA -1.053 53.589 54.840 -0.331 0.000 0.818 77 L CB 2.362 44.160 42.059 -0.435 0.000 1.298 77 L HN 0.148 nan 8.230 nan 0.000 0.420 78 K N 0.799 121.144 120.400 -0.091 0.000 2.444 78 K HA 0.636 4.955 4.320 -0.001 0.000 0.252 78 K C -1.033 175.549 176.600 -0.029 0.000 0.993 78 K CA -0.953 55.304 56.287 -0.050 0.000 0.847 78 K CB 1.994 34.477 32.500 -0.029 0.000 1.340 78 K HN 0.165 nan 8.250 nan 0.000 0.446 79 V N 1.526 121.431 119.914 -0.015 0.000 2.557 79 V HA 0.163 4.282 4.120 -0.001 0.000 0.301 79 V C 1.366 177.468 176.094 0.012 0.000 1.026 79 V CA 1.894 64.195 62.300 0.002 0.000 1.137 79 V CB -0.090 31.736 31.823 0.006 0.000 0.917 79 V HN 1.158 nan 8.190 nan 0.000 0.484 80 G N 3.711 112.526 108.800 0.026 0.000 2.259 80 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.217 80 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.217 80 G C -0.031 174.899 174.900 0.049 0.000 1.001 80 G CA -0.063 45.060 45.100 0.038 0.000 0.627 80 G HN 0.653 nan 8.290 nan 0.000 0.501 81 D N 1.288 121.709 120.400 0.034 0.000 2.443 81 D HA 0.379 5.019 4.640 -0.001 0.000 0.239 81 D C 0.960 177.311 176.300 0.085 0.000 1.136 81 D CA 0.319 54.344 54.000 0.042 0.000 0.879 81 D CB 0.431 41.238 40.800 0.013 0.000 1.195 81 D HN 0.430 nan 8.370 nan 0.000 0.443 82 R N 0.996 121.560 120.500 0.105 0.000 2.229 82 R HA 0.499 4.838 4.340 -0.001 0.000 0.328 82 R C -0.091 176.312 176.300 0.172 0.000 1.009 82 R CA -0.718 55.494 56.100 0.187 0.000 0.864 82 R CB 1.109 31.476 30.300 0.111 0.000 1.085 82 R HN 0.277 nan 8.270 nan 0.000 0.453 83 V N -1.119 118.908 119.914 0.189 0.000 3.182 83 V HA 0.955 5.074 4.120 -0.001 0.000 0.308 83 V C -0.355 175.777 176.094 0.063 0.000 1.240 83 V CA -0.899 61.501 62.300 0.166 0.000 1.063 83 V CB 2.086 33.981 31.823 0.121 0.000 1.076 83 V HN 0.755 nan 8.190 nan 0.000 0.446 84 G N -0.029 108.777 108.800 0.010 0.000 2.574 84 G HA2 0.758 4.717 3.960 -0.001 0.000 0.299 84 G HA3 0.758 4.717 3.960 -0.001 0.000 0.299 84 G C -1.463 173.390 174.900 -0.078 0.000 1.298 84 G CA -0.875 43.880 45.100 -0.575 0.000 0.952 84 G HN 0.909 nan 8.290 nan 0.000 0.477 85 I N 2.863 123.379 120.570 -0.091 0.000 2.405 85 I HA 0.296 4.465 4.170 -0.001 0.000 0.280 85 I C -2.091 174.201 176.117 0.292 0.000 1.027 85 I CA -1.928 59.466 61.300 0.157 0.000 1.161 85 I CB 2.313 40.402 38.000 0.149 0.000 1.300 85 I HN 0.255 nan 8.210 nan 0.000 0.463 86 P HA -0.030 nan 4.420 nan 0.000 0.282 86 P C 0.773 178.372 177.300 0.498 0.000 1.287 86 P CA -0.359 63.064 63.100 0.539 0.000 0.792 86 P CB 1.140 33.158 31.700 0.529 0.000 1.163 87 W N 0.816 122.322 121.300 0.343 0.000 2.321 87 W HA -0.105 4.554 4.660 -0.002 0.000 0.306 87 W C 0.320 176.924 176.519 0.142 0.000 1.217 87 W CA 0.781 58.230 57.345 0.174 0.000 1.257 87 W CB -0.294 29.183 29.460 0.028 0.000 1.145 87 W HN 0.072 nan 8.180 nan 0.000 0.509 88 L N 2.955 124.276 121.223 0.163 0.000 2.415 88 L HA -0.086 4.253 4.340 -0.001 0.000 0.269 88 L C 0.934 177.826 176.870 0.036 0.000 1.244 88 L CA 0.216 55.054 54.840 -0.005 0.000 1.113 88 L CB -0.858 41.261 42.059 0.101 0.000 1.352 88 L HN 0.118 nan 8.230 nan 0.000 0.433 89 Y N 3.507 123.720 120.300 -0.144 0.000 2.128 89 Y HA -0.170 4.379 4.550 -0.002 0.000 0.284 89 Y C 1.176 176.988 175.900 -0.147 0.000 1.154 89 Y CA 1.234 59.293 58.100 -0.069 0.000 1.149 89 Y CB 0.428 38.827 38.460 -0.102 0.000 0.976 89 Y HN 0.682 nan 8.280 nan 0.000 0.505 90 S N -1.090 114.440 115.700 -0.284 0.000 2.567 90 S HA 0.805 5.274 4.470 -0.001 0.000 0.270 90 S C -1.112 173.048 174.600 -0.733 0.000 1.152 90 S CA -0.575 57.136 58.200 -0.815 0.000 0.835 90 S CB 1.254 64.273 63.200 -0.302 0.000 1.115 90 S HN 0.650 nan 8.310 nan 0.000 0.459 91 A N 0.185 122.404 122.820 -1.002 0.000 2.532 91 A HA 0.737 5.056 4.320 -0.001 0.000 0.290 91 A C 1.179 178.720 177.584 -0.072 0.000 1.143 91 A CA -0.430 51.411 52.037 -0.327 0.000 0.728 91 A CB 0.452 19.354 19.000 -0.163 0.000 1.317 91 A HN 2.099 nan 8.150 nan 0.000 0.414 92 C N -1.279 118.056 119.300 0.057 0.000 2.440 92 C HA 0.417 4.876 4.460 -0.001 0.000 0.278 92 C C 1.932 176.986 174.990 0.107 0.000 1.295 92 C CA 0.884 59.955 59.018 0.089 0.000 1.738 92 C CB -1.162 26.603 27.740 0.040 0.000 1.987 92 C HN 2.632 nan 8.230 nan 0.000 0.492 93 G N -0.101 108.734 108.800 0.059 0.000 2.143 93 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.248 93 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.248 93 G C 0.373 174.980 174.900 -0.488 0.000 0.991 93 G CA 0.826 45.849 45.100 -0.128 0.000 0.689 93 G HN 0.786 nan 8.290 nan 0.000 0.522 94 H N -1.807 117.298 119.070 0.059 0.000 3.876 94 H HA 0.139 4.694 4.556 -0.001 0.000 0.262 94 H C 1.914 177.251 175.328 0.015 0.000 1.158 94 H CA 0.453 56.516 56.048 0.026 0.000 1.170 94 H CB -0.126 29.638 29.762 0.003 0.000 1.528 94 H HN 0.801 nan 8.280 nan 0.000 0.689 95 C N 0.763 120.135 119.300 0.118 0.000 2.553 95 C HA 0.219 4.678 4.460 -0.001 0.000 0.345 95 C C 1.879 176.869 174.990 -0.001 0.000 1.369 95 C CA -0.389 58.671 59.018 0.070 0.000 2.447 95 C CB 1.238 29.065 27.740 0.144 0.000 2.358 95 C HN 0.211 nan 8.230 nan 0.000 0.676 96 D N -0.229 120.091 120.400 -0.133 0.000 2.123 96 D HA -0.078 4.562 4.640 -0.001 0.000 0.196 96 D C 1.738 177.955 176.300 -0.139 0.000 0.992 96 D CA 1.915 55.798 54.000 -0.195 0.000 0.833 96 D CB -0.318 40.272 40.800 -0.349 0.000 0.954 96 D HN 0.794 nan 8.370 nan 0.000 0.455 97 Y N 0.024 120.348 120.300 0.041 0.000 2.200 97 Y HA -0.122 4.427 4.550 -0.001 0.000 0.290 97 Y C 2.672 178.592 175.900 0.034 0.000 1.137 97 Y CA 0.328 58.448 58.100 0.034 0.000 1.163 97 Y CB -0.984 37.498 38.460 0.036 0.000 0.988 97 Y HN 0.088 nan 8.280 nan 0.000 0.518 98 C N -0.237 119.179 119.300 0.192 0.000 2.435 98 C HA -0.083 4.376 4.460 -0.001 0.000 0.279 98 C C 2.630 177.653 174.990 0.054 0.000 1.321 98 C CA 0.650 59.737 59.018 0.115 0.000 1.752 98 C CB -1.325 26.468 27.740 0.088 0.000 1.959 98 C HN 0.496 nan 8.230 nan 0.000 0.500 99 L N 1.179 122.422 121.223 0.035 0.000 2.492 99 L HA 0.008 4.348 4.340 -0.001 0.000 0.223 99 L C 1.766 178.648 176.870 0.020 0.000 1.132 99 L CA 1.021 55.869 54.840 0.012 0.000 0.850 99 L CB -0.354 41.712 42.059 0.012 0.000 0.966 99 L HN 0.404 nan 8.230 nan 0.000 0.454 100 S N -1.016 114.707 115.700 0.039 0.000 2.562 100 S HA 0.331 4.800 4.470 -0.001 0.000 0.246 100 S C 1.092 175.724 174.600 0.052 0.000 1.056 100 S CA 0.046 58.270 58.200 0.040 0.000 1.042 100 S CB 0.450 63.674 63.200 0.040 0.000 0.822 100 S HN 0.381 nan 8.310 nan 0.000 0.465 101 G N 1.640 110.470 108.800 0.051 0.000 2.366 101 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.299 101 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.299 101 G C -0.003 174.936 174.900 0.066 0.000 1.020 101 G CA 0.308 45.439 45.100 0.051 0.000 1.026 101 G HN 0.659 nan 8.290 nan 0.000 0.512 102 Q N -0.967 118.891 119.800 0.096 0.000 2.248 102 Q HA 0.121 4.461 4.340 -0.001 0.000 0.324 102 Q C 1.658 177.719 176.000 0.102 0.000 0.867 102 Q CA 0.239 56.098 55.803 0.095 0.000 1.101 102 Q CB 0.321 29.140 28.738 0.135 0.000 1.328 102 Q HN 0.810 nan 8.270 nan 0.000 0.408 103 E N 0.162 120.426 120.200 0.107 0.000 2.219 103 E HA -0.241 4.108 4.350 -0.001 0.000 0.198 103 E C 1.299 177.939 176.600 0.066 0.000 0.998 103 E CA 2.043 58.514 56.400 0.118 0.000 0.818 103 E CB -0.387 29.414 29.700 0.168 0.000 0.741 103 E HN 0.322 nan 8.360 nan 0.000 0.477 104 T N -0.419 114.165 114.554 0.051 0.000 3.025 104 T HA -0.025 4.324 4.350 -0.001 0.000 0.270 104 T C 1.816 176.490 174.700 -0.043 0.000 1.126 104 T CA 0.742 62.861 62.100 0.033 0.000 1.105 104 T CB -0.216 68.683 68.868 0.052 0.000 0.884 104 T HN 0.192 nan 8.240 nan 0.000 0.522 105 L N 0.267 121.415 121.223 -0.124 0.000 2.640 105 L HA 0.347 4.686 4.340 -0.001 0.000 0.230 105 L C 1.491 178.138 176.870 -0.372 0.000 1.123 105 L CA -0.679 53.955 54.840 -0.343 0.000 0.900 105 L CB -0.125 41.558 42.059 -0.627 0.000 1.146 105 L HN 0.337 nan 8.230 nan 0.000 0.484 106 C N 1.756 121.002 119.300 -0.090 0.000 2.419 106 C HA -0.070 4.390 4.460 -0.001 0.000 0.398 106 C C 1.853 176.849 174.990 0.009 0.000 1.498 106 C CA 0.038 59.107 59.018 0.085 0.000 1.494 106 C CB -0.158 27.651 27.740 0.115 0.000 2.485 106 C HN 0.525 nan 8.230 nan 0.000 0.608 107 E N 2.199 122.426 120.200 0.044 0.000 2.338 107 E HA -0.102 4.247 4.350 -0.001 0.000 0.197 107 E C 0.969 177.414 176.600 -0.257 0.000 1.007 107 E CA 0.867 57.190 56.400 -0.129 0.000 0.849 107 E CB 0.006 29.608 29.700 -0.163 0.000 0.774 107 E HN 0.799 nan 8.360 nan 0.000 0.506 108 H N 0.598 119.683 119.070 0.026 0.000 2.520 108 H HA 0.063 4.618 4.556 -0.002 0.000 0.284 108 H C 0.361 175.671 175.328 -0.030 0.000 1.037 108 H CA -0.072 55.981 56.048 0.010 0.000 1.168 108 H CB 0.092 29.874 29.762 0.034 0.000 1.497 108 H HN 0.317 nan 8.280 nan 0.000 0.547 109 Q N 1.202 121.005 119.800 0.005 0.000 2.373 109 Q HA 0.232 4.572 4.340 -0.001 0.000 0.255 109 Q C -0.735 175.202 176.000 -0.105 0.000 0.980 109 Q CA -0.161 55.595 55.803 -0.077 0.000 0.882 109 Q CB 1.251 29.915 28.738 -0.124 0.000 1.249 109 Q HN -0.136 nan 8.270 nan 0.000 0.438 110 K N 1.907 122.242 120.400 -0.108 0.000 2.164 110 K HA 0.381 4.701 4.320 -0.001 0.000 0.258 110 K C -1.400 175.066 176.600 -0.224 0.000 0.951 110 K CA -0.514 55.707 56.287 -0.110 0.000 0.844 110 K CB 1.691 34.208 32.500 0.029 0.000 1.099 110 K HN 0.700 nan 8.250 nan 0.000 0.435 111 N N 0.675 119.141 118.700 -0.390 0.000 2.372 111 N HA 0.466 5.205 4.740 -0.001 0.000 0.285 111 N C -1.294 173.976 175.510 -0.400 0.000 1.008 111 N CA -0.703 51.924 53.050 -0.706 0.000 0.880 111 N CB 1.857 39.392 38.487 -1.587 0.000 1.239 111 N HN 0.591 nan 8.380 nan 0.000 0.484 112 A N 1.453 124.174 122.820 -0.166 0.000 2.520 112 A HA 0.460 4.779 4.320 -0.001 0.000 0.245 112 A C 1.447 179.113 177.584 0.136 0.000 1.072 112 A CA 0.593 52.657 52.037 0.045 0.000 0.761 112 A CB -0.625 18.547 19.000 0.286 0.000 1.004 112 A HN 1.017 nan 8.150 nan 0.000 0.499 113 G N 0.416 109.265 108.800 0.081 0.000 2.153 113 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.252 113 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.252 113 G C 0.221 175.230 174.900 0.182 0.000 0.994 113 G CA 1.353 46.521 45.100 0.112 0.000 0.698 113 G HN 1.440 nan 8.290 nan 0.000 0.521 114 Y N -0.497 119.794 120.300 -0.014 0.000 3.260 114 Y HA 0.219 4.768 4.550 -0.002 0.000 0.202 114 Y C 2.340 178.219 175.900 -0.034 0.000 0.962 114 Y CA 1.484 59.601 58.100 0.027 0.000 1.582 114 Y CB -0.136 38.365 38.460 0.069 0.000 1.478 114 Y HN 0.483 nan 8.280 nan 0.000 0.384 115 S N -0.110 115.647 115.700 0.095 0.000 2.511 115 S HA 0.356 4.825 4.470 -0.001 0.000 0.214 115 S C -0.135 174.401 174.600 -0.106 0.000 0.997 115 S CA 0.401 58.607 58.200 0.010 0.000 0.908 115 S CB -0.029 63.173 63.200 0.003 0.000 0.803 115 S HN 0.261 nan 8.310 nan 0.000 0.504 116 V N -1.456 118.346 119.914 -0.186 0.000 3.049 116 V HA 0.549 4.668 4.120 -0.001 0.000 0.309 116 V C -1.500 174.471 176.094 -0.204 0.000 1.148 116 V CA -1.305 60.830 62.300 -0.277 0.000 0.990 116 V CB 1.379 32.829 31.823 -0.622 0.000 1.039 116 V HN -0.033 nan 8.190 nan 0.000 0.430 117 D N 2.024 122.337 120.400 -0.144 0.000 2.478 117 D HA 0.423 5.062 4.640 -0.001 0.000 0.234 117 D C 0.562 176.840 176.300 -0.036 0.000 1.154 117 D CA 1.369 55.329 54.000 -0.067 0.000 0.874 117 D CB 1.595 42.380 40.800 -0.026 0.000 1.198 117 D HN 1.029 nan 8.370 nan 0.000 0.455 118 G N 0.051 108.855 108.800 0.006 0.000 3.039 118 G HA2 0.446 4.405 3.960 -0.001 0.000 0.159 118 G HA3 0.446 4.405 3.960 -0.001 0.000 0.159 118 G C 0.872 175.829 174.900 0.094 0.000 1.284 118 G CA -0.120 45.017 45.100 0.063 0.000 0.996 118 G HN 0.437 nan 8.290 nan 0.000 0.592 119 G N -1.424 107.452 108.800 0.127 0.000 2.920 119 G HA2 0.074 4.034 3.960 -0.001 0.000 0.208 119 G HA3 0.074 4.034 3.960 -0.001 0.000 0.208 119 G C 0.231 175.273 174.900 0.238 0.000 1.159 119 G CA -0.015 45.174 45.100 0.147 0.000 0.784 119 G HN 0.302 nan 8.290 nan 0.000 0.535 120 Y N 1.526 121.831 120.300 0.008 0.000 3.057 120 Y HA 0.540 5.089 4.550 -0.001 0.000 0.389 120 Y C 0.934 176.819 175.900 -0.026 0.000 1.049 120 Y CA -0.725 57.364 58.100 -0.018 0.000 1.876 120 Y CB -1.016 37.441 38.460 -0.004 0.000 1.918 120 Y HN 0.276 nan 8.280 nan 0.000 0.446 121 A N -1.011 121.867 122.820 0.097 0.000 2.581 121 A HA 0.485 4.804 4.320 -0.001 0.000 0.290 121 A C 0.758 178.318 177.584 -0.039 0.000 1.119 121 A CA -0.726 51.334 52.037 0.038 0.000 0.670 121 A CB 0.821 19.864 19.000 0.072 0.000 1.280 121 A HN 0.238 nan 8.150 nan 0.000 0.425 122 E N -0.975 119.187 120.200 -0.064 0.000 2.208 122 E HA -0.012 4.338 4.350 -0.001 0.000 0.193 122 E C -0.775 175.542 176.600 -0.473 0.000 0.988 122 E CA 1.293 57.548 56.400 -0.241 0.000 0.828 122 E CB 0.013 29.603 29.700 -0.182 0.000 0.763 122 E HN 0.510 nan 8.360 nan 0.000 0.478 123 Y N -1.315 118.980 120.300 -0.008 0.000 2.553 123 Y HA 0.402 4.952 4.550 -0.001 0.000 0.347 123 Y C -0.694 175.217 175.900 0.018 0.000 1.019 123 Y CA -1.170 56.928 58.100 -0.002 0.000 1.032 123 Y CB 2.057 40.517 38.460 -0.000 0.000 1.284 123 Y HN -0.146 nan 8.280 nan 0.000 0.466 124 C N 3.485 122.906 119.300 0.202 0.000 2.642 124 C HA 0.569 5.028 4.460 -0.001 0.000 0.344 124 C C -0.785 174.305 174.990 0.167 0.000 1.110 124 C CA -0.894 58.217 59.018 0.155 0.000 1.298 124 C CB 0.711 28.526 27.740 0.124 0.000 1.827 124 C HN 0.982 nan 8.230 nan 0.000 0.467 125 R N 3.871 124.469 120.500 0.164 0.000 2.389 125 R HA 0.671 5.010 4.340 -0.001 0.000 0.295 125 R C -0.305 176.164 176.300 0.282 0.000 1.075 125 R CA 0.375 56.580 56.100 0.174 0.000 1.005 125 R CB 0.763 31.152 30.300 0.147 0.000 0.987 125 R HN 0.953 nan 8.270 nan 0.000 0.452 126 A N 3.023 125.962 122.820 0.198 0.000 2.515 126 A HA 0.693 5.012 4.320 -0.001 0.000 0.296 126 A C -1.214 176.319 177.584 -0.085 0.000 1.094 126 A CA -0.671 51.421 52.037 0.092 0.000 0.718 126 A CB 1.746 20.776 19.000 0.051 0.000 1.307 126 A HN 0.863 nan 8.150 nan 0.000 0.408 127 A N 0.728 123.301 122.820 -0.412 0.000 2.347 127 A HA 0.550 4.869 4.320 -0.001 0.000 0.287 127 A C 1.347 178.905 177.584 -0.045 0.000 1.199 127 A CA 0.320 52.247 52.037 -0.183 0.000 0.851 127 A CB -0.229 18.638 19.000 -0.221 0.000 1.118 127 A HN 2.161 nan 8.150 nan 0.000 0.525 128 A N 2.484 125.304 122.820 -0.001 0.000 1.903 128 A HA -0.209 4.110 4.320 -0.001 0.000 0.219 128 A C 1.555 179.223 177.584 0.140 0.000 1.191 128 A CA 2.113 54.171 52.037 0.035 0.000 0.638 128 A CB -0.462 18.544 19.000 0.010 0.000 0.823 128 A HN 0.762 nan 8.150 nan 0.000 0.451 129 D N -1.998 118.433 120.400 0.052 0.000 2.310 129 D HA -0.098 4.541 4.640 -0.001 0.000 0.212 129 D C 0.907 176.918 176.300 -0.481 0.000 0.965 129 D CA 1.130 54.990 54.000 -0.233 0.000 0.879 129 D CB -0.166 40.384 40.800 -0.416 0.000 0.921 129 D HN 0.712 nan 8.370 nan 0.000 0.510 130 Y N 0.000 120.296 120.300 -0.007 0.000 2.467 130 Y HA 0.096 4.645 4.550 -0.002 0.000 0.250 130 Y C 0.998 176.922 175.900 0.040 0.000 1.155 130 Y CA -0.465 57.629 58.100 -0.010 0.000 1.249 130 Y CB 0.428 38.844 38.460 -0.074 0.000 1.146 130 Y HN -0.234 nan 8.280 nan 0.000 0.524 131 V N -1.054 118.941 119.914 0.136 0.000 3.003 131 V HA 0.511 4.630 4.120 -0.001 0.000 0.305 131 V C -0.022 176.189 176.094 0.195 0.000 1.078 131 V CA -1.031 61.369 62.300 0.167 0.000 1.083 131 V CB 1.466 33.354 31.823 0.108 0.000 1.039 131 V HN -0.149 nan 8.190 nan 0.000 0.481 132 V N 3.295 123.384 119.914 0.290 0.000 2.540 132 V HA 0.436 4.556 4.120 -0.001 0.000 0.302 132 V C 0.257 176.522 176.094 0.285 0.000 1.035 132 V CA -0.948 61.504 62.300 0.253 0.000 0.873 132 V CB 1.600 33.547 31.823 0.208 0.000 0.992 132 V HN 0.990 nan 8.190 nan 0.000 0.428 133 K N 3.849 124.356 120.400 0.179 0.000 2.355 133 K HA 0.437 4.756 4.320 -0.001 0.000 0.270 133 K C -0.655 176.049 176.600 0.174 0.000 1.003 133 K CA 0.043 56.422 56.287 0.155 0.000 0.957 133 K CB 0.725 33.279 32.500 0.091 0.000 0.939 133 K HN 0.492 nan 8.250 nan 0.000 0.482 134 I N 4.269 124.936 120.570 0.162 0.000 2.336 134 I HA 0.200 4.369 4.170 -0.001 0.000 0.292 134 I C -2.038 174.100 176.117 0.035 0.000 0.991 134 I CA -2.577 58.805 61.300 0.136 0.000 1.227 134 I CB 1.335 39.416 38.000 0.133 0.000 1.366 134 I HN 0.312 nan 8.210 nan 0.000 0.466 135 P HA -0.034 nan 4.420 nan 0.000 0.265 135 P C 0.188 177.460 177.300 -0.047 0.000 1.187 135 P CA 0.045 63.134 63.100 -0.017 0.000 0.766 135 P CB 0.537 32.224 31.700 -0.021 0.000 0.820 136 D N 1.755 122.127 120.400 -0.047 0.000 2.158 136 D HA -0.162 4.477 4.640 -0.001 0.000 0.197 136 D C 1.036 177.290 176.300 -0.076 0.000 0.995 136 D CA 1.380 55.342 54.000 -0.063 0.000 0.846 136 D CB -0.342 40.432 40.800 -0.044 0.000 0.941 136 D HN 0.525 nan 8.370 nan 0.000 0.456 137 N N 0.598 119.262 118.700 -0.061 0.000 2.346 137 N HA -0.040 4.699 4.740 -0.001 0.000 0.225 137 N C -0.193 175.281 175.510 -0.061 0.000 1.144 137 N CA -0.074 52.942 53.050 -0.058 0.000 0.837 137 N CB 0.316 38.778 38.487 -0.042 0.000 1.069 137 N HN 0.101 nan 8.380 nan 0.000 0.487 138 L N 1.989 123.163 121.223 -0.082 0.000 2.325 138 L HA 0.335 4.674 4.340 -0.001 0.000 0.281 138 L C 0.066 176.849 176.870 -0.145 0.000 1.004 138 L CA -0.257 54.538 54.840 -0.074 0.000 0.823 138 L CB 1.711 43.748 42.059 -0.036 0.000 1.236 138 L HN 0.202 nan 8.230 nan 0.000 0.415 139 S N 2.934 118.569 115.700 -0.108 0.000 2.593 139 S HA 0.214 4.683 4.470 -0.001 0.000 0.269 139 S C 1.220 175.756 174.600 -0.106 0.000 1.334 139 S CA -0.333 57.781 58.200 -0.144 0.000 1.015 139 S CB 0.606 63.786 63.200 -0.034 0.000 0.912 139 S HN 0.391 nan 8.310 nan 0.000 0.541 140 F N 1.199 121.161 119.950 0.020 0.000 2.161 140 F HA -0.033 4.493 4.527 -0.002 0.000 0.300 140 F C 2.385 178.196 175.800 0.019 0.000 1.089 140 F CA 1.708 59.715 58.000 0.013 0.000 1.282 140 F CB -0.923 38.068 39.000 -0.016 0.000 1.010 140 F HN 0.572 nan 8.300 nan 0.000 0.485 141 E N 0.236 120.552 120.200 0.193 0.000 2.077 141 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 141 E C 2.037 178.699 176.600 0.104 0.000 0.989 141 E CA 1.540 58.011 56.400 0.118 0.000 0.800 141 E CB -0.434 29.314 29.700 0.080 0.000 0.746 141 E HN 0.465 nan 8.360 nan 0.000 0.452 142 E N 0.212 120.465 120.200 0.088 0.000 2.152 142 E HA -0.046 4.303 4.350 -0.001 0.000 0.192 142 E C 1.974 178.646 176.600 0.120 0.000 0.983 142 E CA 0.817 57.266 56.400 0.082 0.000 0.818 142 E CB -0.088 29.640 29.700 0.048 0.000 0.758 142 E HN 0.255 nan 8.360 nan 0.000 0.467 143 A N 1.751 124.660 122.820 0.149 0.000 1.897 143 A HA -0.022 4.297 4.320 -0.001 0.000 0.215 143 A C 2.443 180.243 177.584 0.360 0.000 1.181 143 A CA 1.360 53.545 52.037 0.248 0.000 0.620 143 A CB -0.717 18.440 19.000 0.262 0.000 0.821 143 A HN 0.269 nan 8.150 nan 0.000 0.443 144 A N 0.750 123.724 122.820 0.256 0.000 1.881 144 A HA -0.185 4.134 4.320 -0.001 0.000 0.219 144 A C 0.404 178.150 177.584 0.269 0.000 1.215 144 A CA 2.238 54.403 52.037 0.213 0.000 0.648 144 A CB -1.919 17.145 19.000 0.107 0.000 0.832 144 A HN 0.515 nan 8.150 nan 0.000 0.455 145 P HA -0.088 nan 4.420 nan 0.000 0.228 145 P C 1.146 178.571 177.300 0.208 0.000 1.151 145 P CA 0.776 63.986 63.100 0.184 0.000 0.770 145 P CB -0.149 31.639 31.700 0.146 0.000 0.786 146 I N -1.799 118.917 120.570 0.244 0.000 2.617 146 I HA -0.071 4.098 4.170 -0.001 0.000 0.256 146 I C 2.065 178.258 176.117 0.126 0.000 1.167 146 I CA 0.700 62.106 61.300 0.177 0.000 1.469 146 I CB -1.641 36.435 38.000 0.127 0.000 1.098 146 I HN -0.153 nan 8.210 nan 0.000 0.436 147 F N 0.070 120.100 119.950 0.134 0.000 2.408 147 F HA -0.212 4.314 4.527 -0.002 0.000 0.300 147 F C 2.400 178.310 175.800 0.184 0.000 1.090 147 F CA 1.009 59.102 58.000 0.155 0.000 1.427 147 F CB -0.247 38.849 39.000 0.159 0.000 1.070 147 F HN 0.191 nan 8.300 nan 0.000 0.549 148 C N -2.212 117.255 119.300 0.279 0.000 2.958 148 C HA 0.507 4.966 4.460 -0.001 0.000 0.402 148 C C 2.818 177.906 174.990 0.163 0.000 1.718 148 C CA 0.626 59.793 59.018 0.248 0.000 2.267 148 C CB -0.849 27.064 27.740 0.289 0.000 2.382 148 C HN 0.284 nan 8.230 nan 0.000 0.598 149 A N 1.006 123.919 122.820 0.156 0.000 1.865 149 A HA 0.088 4.407 4.320 -0.001 0.000 0.217 149 A C 2.257 179.909 177.584 0.114 0.000 1.191 149 A CA 2.656 54.770 52.037 0.128 0.000 0.623 149 A CB -1.585 17.495 19.000 0.134 0.000 0.826 149 A HN 0.836 nan 8.150 nan 0.000 0.444 150 G N -0.922 107.963 108.800 0.142 0.000 2.453 150 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.215 150 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.215 150 G C 1.649 176.555 174.900 0.009 0.000 1.201 150 G CA 1.300 46.517 45.100 0.194 0.000 0.784 150 G HN 0.604 nan 8.290 nan 0.000 0.545 151 V N 0.822 120.742 119.914 0.011 0.000 2.407 151 V HA -0.161 3.958 4.120 -0.001 0.000 0.248 151 V C 2.997 179.088 176.094 -0.004 0.000 1.055 151 V CA 2.951 65.248 62.300 -0.006 0.000 1.049 151 V CB -0.728 31.105 31.823 0.017 0.000 0.662 151 V HN 0.422 nan 8.190 nan 0.000 0.455 152 T N 0.189 114.752 114.554 0.015 0.000 2.708 152 T HA -0.189 4.160 4.350 -0.001 0.000 0.266 152 T C 1.887 176.566 174.700 -0.035 0.000 1.037 152 T CA 2.374 64.474 62.100 -0.001 0.000 1.146 152 T CB -0.541 68.341 68.868 0.024 0.000 0.865 152 T HN 0.851 nan 8.240 nan 0.000 0.435 153 T N -0.225 114.311 114.554 -0.030 0.000 2.857 153 T HA -0.097 4.253 4.350 -0.001 0.000 0.266 153 T C 1.833 176.457 174.700 -0.126 0.000 1.048 153 T CA 0.866 62.946 62.100 -0.034 0.000 1.139 153 T CB -0.713 68.185 68.868 0.049 0.000 0.874 153 T HN 0.406 nan 8.240 nan 0.000 0.455 154 Y N 2.687 122.709 120.300 -0.463 0.000 2.145 154 Y HA 0.015 4.564 4.550 -0.001 0.000 0.286 154 Y C 2.445 178.165 175.900 -0.301 0.000 1.145 154 Y CA 1.772 59.495 58.100 -0.628 0.000 1.148 154 Y CB -0.498 37.349 38.460 -1.021 0.000 0.981 154 Y HN 0.139 nan 8.280 nan 0.000 0.507 155 K N 0.865 121.043 120.400 -0.370 0.000 2.057 155 K HA -0.052 4.267 4.320 -0.001 0.000 0.206 155 K C 2.196 178.643 176.600 -0.255 0.000 1.050 155 K CA 1.550 57.624 56.287 -0.354 0.000 0.935 155 K CB -0.932 31.473 32.500 -0.157 0.000 0.715 155 K HN 0.346 nan 8.250 nan 0.000 0.439 156 A N 0.684 123.403 122.820 -0.168 0.000 1.908 156 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 156 A C 2.238 179.754 177.584 -0.114 0.000 1.181 156 A CA 1.734 53.707 52.037 -0.107 0.000 0.627 156 A CB -0.718 18.248 19.000 -0.057 0.000 0.818 156 A HN 0.330 nan 8.150 nan 0.000 0.445 157 L N -1.083 120.051 121.223 -0.148 0.000 2.093 157 L HA -0.160 4.179 4.340 -0.001 0.000 0.208 157 L C 2.542 179.316 176.870 -0.161 0.000 1.085 157 L CA 1.568 56.335 54.840 -0.122 0.000 0.755 157 L CB -0.322 41.675 42.059 -0.104 0.000 0.904 157 L HN 0.315 nan 8.230 nan 0.000 0.435 158 K N -0.504 119.732 120.400 -0.273 0.000 2.097 158 K HA -0.106 4.213 4.320 -0.001 0.000 0.205 158 K C 2.008 178.522 176.600 -0.144 0.000 1.050 158 K CA 0.953 57.095 56.287 -0.242 0.000 0.938 158 K CB -0.107 32.176 32.500 -0.361 0.000 0.718 158 K HN 0.065 nan 8.250 nan 0.000 0.442 159 V N 1.656 121.491 119.914 -0.132 0.000 2.594 159 V HA -0.249 3.870 4.120 -0.001 0.000 0.253 159 V C 2.467 178.531 176.094 -0.052 0.000 1.069 159 V CA 2.250 64.501 62.300 -0.081 0.000 1.082 159 V CB -0.904 30.876 31.823 -0.072 0.000 0.680 159 V HN 0.579 nan 8.190 nan 0.000 0.469 160 T N -2.026 112.500 114.554 -0.047 0.000 2.833 160 T HA -0.010 4.339 4.350 -0.001 0.000 0.269 160 T C 1.744 176.436 174.700 -0.013 0.000 1.054 160 T CA 1.466 63.556 62.100 -0.017 0.000 1.135 160 T CB -0.307 68.561 68.868 0.000 0.000 0.869 160 T HN 1.071 nan 8.240 nan 0.000 0.466 161 G N 1.360 110.141 108.800 -0.031 0.000 2.159 161 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.256 161 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.256 161 G C 0.262 175.147 174.900 -0.025 0.000 0.977 161 G CA 0.059 45.143 45.100 -0.026 0.000 0.652 161 G HN 1.313 nan 8.290 nan 0.000 0.531 162 A N 0.449 123.254 122.820 -0.025 0.000 2.492 162 A HA 0.569 4.889 4.320 -0.001 0.000 0.254 162 A C 0.780 178.324 177.584 -0.068 0.000 1.091 162 A CA 0.977 52.988 52.037 -0.044 0.000 0.768 162 A CB 0.186 19.174 19.000 -0.021 0.000 1.028 162 A HN 1.134 nan 8.150 nan 0.000 0.498 163 K N 2.545 122.886 120.400 -0.098 0.000 2.106 163 K HA 0.639 4.958 4.320 -0.001 0.000 0.246 163 K C -2.976 173.560 176.600 -0.106 0.000 0.987 163 K CA -2.094 54.144 56.287 -0.082 0.000 0.904 163 K CB 0.403 32.861 32.500 -0.070 0.000 1.071 163 K HN 0.262 nan 8.250 nan 0.000 0.453 164 P HA -0.068 nan 4.420 nan 0.000 0.261 164 P C 0.469 177.699 177.300 -0.118 0.000 1.173 164 P CA 1.548 64.597 63.100 -0.085 0.000 0.760 164 P CB 0.422 32.093 31.700 -0.048 0.000 0.783 165 G N 1.666 110.371 108.800 -0.159 0.000 2.234 165 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.235 165 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.235 165 G C 0.103 174.858 174.900 -0.240 0.000 0.997 165 G CA -0.296 44.697 45.100 -0.177 0.000 0.623 165 G HN 0.548 nan 8.290 nan 0.000 0.514 166 E N -0.915 119.113 120.200 -0.286 0.000 2.312 166 E HA 0.504 4.853 4.350 -0.001 0.000 0.259 166 E C -0.568 175.926 176.600 -0.177 0.000 1.122 166 E CA -0.779 55.397 56.400 -0.375 0.000 0.922 166 E CB 0.770 30.037 29.700 -0.721 0.000 1.109 166 E HN 0.299 nan 8.360 nan 0.000 0.442 167 W N 0.999 122.424 121.300 0.209 0.000 2.469 167 W HA 0.397 5.056 4.660 -0.002 0.000 0.320 167 W C -0.597 176.033 176.519 0.185 0.000 1.086 167 W CA -0.477 56.992 57.345 0.206 0.000 1.211 167 W CB 1.373 30.958 29.460 0.210 0.000 1.298 167 W HN 0.202 nan 8.180 nan 0.000 0.525 168 V N 0.517 120.638 119.914 0.345 0.000 2.789 168 V HA 0.933 5.052 4.120 -0.001 0.000 0.311 168 V C -0.559 175.683 176.094 0.246 0.000 1.073 168 V CA -1.535 60.912 62.300 0.245 0.000 0.921 168 V CB 1.179 33.086 31.823 0.139 0.000 1.009 168 V HN 0.685 nan 8.190 nan 0.000 0.426 169 A N 5.490 128.446 122.820 0.226 0.000 2.292 169 A HA 0.855 5.174 4.320 -0.001 0.000 0.319 169 A C -0.435 177.272 177.584 0.205 0.000 1.206 169 A CA -0.647 51.513 52.037 0.205 0.000 0.835 169 A CB 0.604 19.762 19.000 0.264 0.000 1.164 169 A HN 0.820 nan 8.150 nan 0.000 0.505 170 I N 2.961 123.600 120.570 0.115 0.000 2.328 170 I HA 0.177 4.346 4.170 -0.001 0.000 0.287 170 I C -1.096 175.063 176.117 0.070 0.000 1.012 170 I CA -0.337 61.037 61.300 0.124 0.000 1.195 170 I CB 0.319 38.368 38.000 0.082 0.000 1.350 170 I HN 0.548 nan 8.210 nan 0.000 0.464 171 Y N 3.699 124.031 120.300 0.054 0.000 2.425 171 Y HA 0.532 5.081 4.550 -0.001 0.000 0.347 171 Y C 1.044 176.973 175.900 0.047 0.000 0.976 171 Y CA -0.124 58.004 58.100 0.047 0.000 1.190 171 Y CB 1.192 39.684 38.460 0.052 0.000 1.136 171 Y HN 0.798 nan 8.280 nan 0.000 0.517 172 G N 4.603 113.464 108.800 0.101 0.000 3.251 172 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.680 172 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.680 172 G C -0.963 173.987 174.900 0.083 0.000 1.129 172 G CA -1.017 44.139 45.100 0.093 0.000 0.994 172 G HN 0.435 nan 8.290 nan 0.000 0.450 173 I N 3.151 123.760 120.570 0.065 0.000 2.541 173 I HA 0.385 4.554 4.170 -0.001 0.000 0.295 173 I C 1.314 177.500 176.117 0.114 0.000 1.137 173 I CA 0.478 61.831 61.300 0.089 0.000 1.256 173 I CB -0.424 37.612 38.000 0.059 0.000 1.648 173 I HN 0.607 nan 8.210 nan 0.000 0.570 174 G N 1.196 110.083 108.800 0.145 0.000 3.247 174 G HA2 0.462 4.421 3.960 -0.001 0.000 0.163 174 G HA3 0.462 4.421 3.960 -0.001 0.000 0.163 174 G C 1.057 176.132 174.900 0.293 0.000 1.206 174 G CA 0.225 45.421 45.100 0.159 0.000 0.918 174 G HN 0.332 nan 8.290 nan 0.000 0.625 175 G N -0.167 108.785 108.800 0.252 0.000 2.529 175 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.219 175 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.219 175 G C 1.664 176.727 174.900 0.272 0.000 1.177 175 G CA 1.447 46.730 45.100 0.305 0.000 0.773 175 G HN 0.272 nan 8.290 nan 0.000 0.573 176 L N 0.868 122.202 121.223 0.184 0.000 2.145 176 L HA 0.272 4.611 4.340 -0.001 0.000 0.201 176 L C 3.139 180.052 176.870 0.072 0.000 1.075 176 L CA 1.487 56.392 54.840 0.107 0.000 0.773 176 L CB -1.047 41.072 42.059 0.101 0.000 0.936 176 L HN 0.237 nan 8.230 nan 0.000 0.451 177 G N -0.357 108.513 108.800 0.117 0.000 2.469 177 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.219 177 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.219 177 G C 1.515 176.471 174.900 0.095 0.000 1.150 177 G CA 1.227 46.391 45.100 0.106 0.000 0.763 177 G HN 0.637 nan 8.290 nan 0.000 0.561 178 H N -0.126 118.980 119.070 0.059 0.000 2.521 178 H HA 0.091 4.647 4.556 -0.001 0.000 0.286 178 H C 2.110 177.461 175.328 0.038 0.000 1.034 178 H CA 1.217 57.290 56.048 0.041 0.000 1.278 178 H CB -0.470 29.312 29.762 0.033 0.000 1.386 178 H HN 0.255 nan 8.280 nan 0.000 0.567 179 V N 1.142 120.773 119.914 -0.472 0.000 2.725 179 V HA 0.024 4.143 4.120 -0.001 0.000 0.247 179 V C 3.048 179.136 176.094 -0.010 0.000 1.058 179 V CA 1.013 63.128 62.300 -0.308 0.000 1.080 179 V CB -0.552 31.119 31.823 -0.252 0.000 0.713 179 V HN 0.607 nan 8.190 nan 0.000 0.465 180 A N 0.134 122.982 122.820 0.047 0.000 1.933 180 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 180 A C 2.374 180.007 177.584 0.081 0.000 1.175 180 A CA 1.959 54.064 52.037 0.115 0.000 0.628 180 A CB -0.610 18.440 19.000 0.083 0.000 0.814 180 A HN 0.311 nan 8.150 nan 0.000 0.444 181 V N 0.172 120.110 119.914 0.040 0.000 2.287 181 V HA -0.355 3.764 4.120 -0.001 0.000 0.248 181 V C 2.666 178.754 176.094 -0.010 0.000 1.053 181 V CA 2.403 64.719 62.300 0.026 0.000 1.027 181 V CB -0.944 30.898 31.823 0.032 0.000 0.646 181 V HN 0.680 nan 8.190 nan 0.000 0.447 182 Q N -1.590 118.175 119.800 -0.058 0.000 2.119 182 Q HA -0.192 4.147 4.340 -0.001 0.000 0.201 182 Q C 2.202 178.088 176.000 -0.191 0.000 0.972 182 Q CA 1.825 57.545 55.803 -0.140 0.000 0.847 182 Q CB -0.249 28.357 28.738 -0.221 0.000 0.903 182 Q HN 0.670 nan 8.270 nan 0.000 0.433 183 Y N 0.570 120.790 120.300 -0.132 0.000 2.200 183 Y HA -0.159 4.390 4.550 -0.000 0.000 0.290 183 Y C 2.457 178.252 175.900 -0.175 0.000 1.137 183 Y CA 1.008 58.976 58.100 -0.220 0.000 1.163 183 Y CB -0.564 37.809 38.460 -0.146 0.000 0.988 183 Y HN 0.128 nan 8.280 nan 0.000 0.518 184 A N 0.188 123.043 122.820 0.059 0.000 1.908 184 A HA -0.188 4.132 4.320 -0.001 0.000 0.218 184 A C 2.251 179.815 177.584 -0.034 0.000 1.181 184 A CA 1.716 53.758 52.037 0.008 0.000 0.627 184 A CB -0.379 18.630 19.000 0.014 0.000 0.818 184 A HN 0.175 nan 8.150 nan 0.000 0.445 185 K N -0.091 120.283 120.400 -0.044 0.000 2.097 185 K HA 0.005 4.324 4.320 -0.001 0.000 0.205 185 K C 2.144 178.720 176.600 -0.040 0.000 1.050 185 K CA 1.305 57.559 56.287 -0.055 0.000 0.938 185 K CB -0.881 31.588 32.500 -0.051 0.000 0.718 185 K HN 0.458 nan 8.250 nan 0.000 0.442 186 A N 0.675 123.465 122.820 -0.050 0.000 2.067 186 A HA -0.056 4.263 4.320 -0.001 0.000 0.219 186 A C 1.799 179.416 177.584 0.055 0.000 1.158 186 A CA 1.060 53.099 52.037 0.003 0.000 0.661 186 A CB -0.391 18.562 19.000 -0.077 0.000 0.801 186 A HN 0.234 nan 8.150 nan 0.000 0.452 187 M N -0.864 118.734 119.600 -0.004 0.000 2.493 187 M HA 0.241 4.720 4.480 -0.001 0.000 0.244 187 M C 1.146 177.450 176.300 0.007 0.000 1.182 187 M CA 0.642 55.964 55.300 0.037 0.000 0.981 187 M CB 0.296 32.904 32.600 0.014 0.000 1.551 187 M HN 0.513 nan 8.290 nan 0.000 0.476 188 G N 1.147 109.940 108.800 -0.012 0.000 2.153 188 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.252 188 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.252 188 G C -0.071 174.764 174.900 -0.108 0.000 0.994 188 G CA 0.007 45.077 45.100 -0.049 0.000 0.698 188 G HN 0.451 nan 8.290 nan 0.000 0.521 189 L N -0.161 120.992 121.223 -0.118 0.000 2.375 189 L HA 0.516 4.855 4.340 -0.001 0.000 0.268 189 L C 0.160 176.862 176.870 -0.279 0.000 1.058 189 L CA -1.261 53.470 54.840 -0.183 0.000 0.803 189 L CB 0.903 42.894 42.059 -0.113 0.000 1.212 189 L HN -0.027 nan 8.230 nan 0.000 0.451 190 N N 0.771 119.169 118.700 -0.504 0.000 2.456 190 N HA 0.431 5.171 4.740 -0.001 0.000 0.288 190 N C -0.887 174.370 175.510 -0.422 0.000 1.059 190 N CA -0.304 52.256 53.050 -0.816 0.000 0.946 190 N CB 2.317 39.562 38.487 -2.071 0.000 1.150 190 N HN 0.162 nan 8.380 nan 0.000 0.479 191 V N 1.649 121.481 119.914 -0.138 0.000 2.581 191 V HA 0.425 4.544 4.120 -0.001 0.000 0.303 191 V C 0.017 176.303 176.094 0.321 0.000 1.041 191 V CA -0.822 61.556 62.300 0.130 0.000 0.907 191 V CB 2.157 34.016 31.823 0.060 0.000 0.994 191 V HN 0.288 nan 8.190 nan 0.000 0.442 192 V N 3.715 123.813 119.914 0.306 0.000 2.326 192 V HA 0.654 4.773 4.120 -0.001 0.000 0.281 192 V C 0.416 176.549 176.094 0.066 0.000 1.015 192 V CA -0.555 61.883 62.300 0.229 0.000 0.823 192 V CB 1.434 33.390 31.823 0.222 0.000 1.009 192 V HN 0.994 nan 8.190 nan 0.000 0.436 193 A N 5.373 128.202 122.820 0.016 0.000 2.328 193 A HA 0.766 5.085 4.320 -0.001 0.000 0.284 193 A C -0.432 177.054 177.584 -0.163 0.000 1.160 193 A CA -0.321 51.686 52.037 -0.050 0.000 0.818 193 A CB 0.802 19.793 19.000 -0.014 0.000 1.087 193 A HN 0.673 nan 8.150 nan 0.000 0.504 194 V N 3.536 123.299 119.914 -0.250 0.000 2.487 194 V HA 0.632 4.751 4.120 -0.001 0.000 0.298 194 V C -0.530 175.431 176.094 -0.223 0.000 1.028 194 V CA -0.493 61.584 62.300 -0.371 0.000 0.860 194 V CB 1.624 32.932 31.823 -0.858 0.000 0.991 194 V HN 1.007 nan 8.190 nan 0.000 0.427 195 D N 2.442 122.749 120.400 -0.155 0.000 2.734 195 D HA 0.229 4.868 4.640 -0.001 0.000 0.224 195 D C 0.570 176.837 176.300 -0.056 0.000 1.222 195 D CA -0.452 53.507 54.000 -0.069 0.000 0.761 195 D CB 2.242 43.019 40.800 -0.038 0.000 1.569 195 D HN 0.508 nan 8.370 nan 0.000 0.477 196 I N -0.407 120.150 120.570 -0.022 0.000 2.830 196 I HA 0.265 4.434 4.170 -0.001 0.000 0.263 196 I C 0.883 176.990 176.117 -0.016 0.000 1.230 196 I CA 0.337 61.627 61.300 -0.017 0.000 1.480 196 I CB 0.026 38.029 38.000 0.004 0.000 1.095 196 I HN 0.206 nan 8.210 nan 0.000 0.455 197 G N 1.356 110.148 108.800 -0.013 0.000 2.377 197 G HA2 0.175 4.135 3.960 -0.001 0.000 0.316 197 G HA3 0.175 4.135 3.960 -0.001 0.000 0.316 197 G C 0.051 174.940 174.900 -0.018 0.000 1.115 197 G CA -0.342 44.752 45.100 -0.010 0.000 0.952 197 G HN 0.092 nan 8.290 nan 0.000 0.441 198 D N 1.278 121.667 120.400 -0.019 0.000 2.265 198 D HA -0.161 4.478 4.640 -0.001 0.000 0.208 198 D C 1.931 178.222 176.300 -0.015 0.000 0.977 198 D CA 0.977 54.963 54.000 -0.022 0.000 0.871 198 D CB 0.330 41.119 40.800 -0.018 0.000 0.925 198 D HN 0.765 nan 8.370 nan 0.000 0.485 199 E N 1.165 121.358 120.200 -0.011 0.000 2.051 199 E HA -0.211 4.138 4.350 -0.001 0.000 0.192 199 E C 1.642 178.236 176.600 -0.010 0.000 0.991 199 E CA 0.950 57.345 56.400 -0.009 0.000 0.799 199 E CB 0.233 29.928 29.700 -0.008 0.000 0.748 199 E HN 0.015 nan 8.360 nan 0.000 0.449 200 K N 0.663 121.057 120.400 -0.009 0.000 2.057 200 K HA -0.108 4.211 4.320 -0.001 0.000 0.207 200 K C 2.390 178.987 176.600 -0.004 0.000 1.049 200 K CA 0.875 57.159 56.287 -0.004 0.000 0.931 200 K CB -0.551 31.950 32.500 0.001 0.000 0.714 200 K HN 0.315 nan 8.250 nan 0.000 0.440 201 L N 1.141 122.354 121.223 -0.016 0.000 2.083 201 L HA -0.167 4.172 4.340 -0.001 0.000 0.209 201 L C 2.310 179.175 176.870 -0.007 0.000 1.083 201 L CA 1.295 56.123 54.840 -0.021 0.000 0.752 201 L CB -0.468 41.565 42.059 -0.044 0.000 0.899 201 L HN 0.269 nan 8.230 nan 0.000 0.433 202 E N 0.105 120.302 120.200 -0.006 0.000 2.106 202 E HA -0.217 4.132 4.350 -0.001 0.000 0.192 202 E C 2.296 178.899 176.600 0.006 0.000 0.984 202 E CA 0.793 57.194 56.400 0.001 0.000 0.806 202 E CB -0.069 29.631 29.700 -0.001 0.000 0.750 202 E HN 0.435 nan 8.360 nan 0.000 0.458 203 L N 0.834 122.059 121.223 0.004 0.000 2.046 203 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 203 L C 2.402 179.286 176.870 0.025 0.000 1.077 203 L CA 1.391 56.236 54.840 0.009 0.000 0.747 203 L CB -0.410 41.648 42.059 -0.001 0.000 0.896 203 L HN 0.094 nan 8.230 nan 0.000 0.432 204 A N 0.146 122.982 122.820 0.027 0.000 1.933 204 A HA -0.245 4.074 4.320 -0.001 0.000 0.218 204 A C 2.209 179.812 177.584 0.031 0.000 1.175 204 A CA 1.819 53.877 52.037 0.035 0.000 0.628 204 A CB -0.354 18.662 19.000 0.026 0.000 0.814 204 A HN 0.469 nan 8.150 nan 0.000 0.444 205 K N -0.330 120.086 120.400 0.025 0.000 2.097 205 K HA -0.131 4.188 4.320 -0.001 0.000 0.205 205 K C 1.877 178.491 176.600 0.024 0.000 1.050 205 K CA 1.500 57.804 56.287 0.029 0.000 0.938 205 K CB -0.174 32.342 32.500 0.027 0.000 0.718 205 K HN 0.610 nan 8.250 nan 0.000 0.442 206 E N 0.801 121.013 120.200 0.020 0.000 2.150 206 E HA -0.122 4.227 4.350 -0.001 0.000 0.193 206 E C 1.655 178.266 176.600 0.018 0.000 0.985 206 E CA 0.767 57.177 56.400 0.017 0.000 0.814 206 E CB 0.017 29.725 29.700 0.014 0.000 0.752 206 E HN 0.256 nan 8.360 nan 0.000 0.466 207 L N -0.872 120.365 121.223 0.024 0.000 2.591 207 L HA 0.148 4.487 4.340 -0.001 0.000 0.228 207 L C 1.378 178.253 176.870 0.008 0.000 1.133 207 L CA 0.473 55.326 54.840 0.021 0.000 0.880 207 L CB 0.302 42.386 42.059 0.042 0.000 1.033 207 L HN 0.315 nan 8.230 nan 0.000 0.450 208 G N -0.529 108.278 108.800 0.013 0.000 2.205 208 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.180 208 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.180 208 G C 0.364 175.273 174.900 0.016 0.000 1.004 208 G CA -0.245 44.859 45.100 0.006 0.000 0.670 208 G HN 0.367 nan 8.290 nan 0.000 0.496 209 A N 0.621 123.461 122.820 0.033 0.000 2.520 209 A HA 0.492 4.811 4.320 -0.001 0.000 0.245 209 A C 1.200 178.834 177.584 0.083 0.000 1.072 209 A CA 0.985 53.056 52.037 0.057 0.000 0.761 209 A CB 0.241 19.276 19.000 0.058 0.000 1.004 209 A HN 0.257 nan 8.150 nan 0.000 0.499 210 D N 1.213 121.689 120.400 0.127 0.000 2.213 210 D HA 0.101 4.740 4.640 -0.001 0.000 0.205 210 D C 0.189 176.641 176.300 0.253 0.000 0.961 210 D CA 1.223 55.335 54.000 0.187 0.000 0.853 210 D CB 0.137 41.064 40.800 0.212 0.000 0.967 210 D HN 0.487 nan 8.370 nan 0.000 0.496 211 L N 0.317 121.709 121.223 0.281 0.000 2.434 211 L HA 0.391 4.730 4.340 -0.001 0.000 0.260 211 L C -0.731 176.223 176.870 0.140 0.000 0.983 211 L CA -1.020 53.976 54.840 0.261 0.000 0.820 211 L CB 2.955 45.235 42.059 0.368 0.000 1.361 211 L HN -0.245 nan 8.230 nan 0.000 0.410 212 V N 0.220 120.159 119.914 0.043 0.000 2.962 212 V HA 0.911 5.030 4.120 -0.001 0.000 0.313 212 V C -1.186 174.687 176.094 -0.368 0.000 1.099 212 V CA -0.795 61.437 62.300 -0.113 0.000 0.971 212 V CB 2.200 33.983 31.823 -0.066 0.000 1.028 212 V HN 0.535 nan 8.190 nan 0.000 0.430 213 V N 2.095 121.742 119.914 -0.446 0.000 2.924 213 V HA 0.572 4.691 4.120 -0.001 0.000 0.300 213 V C -1.609 174.273 176.094 -0.352 0.000 1.227 213 V CA -0.387 61.539 62.300 -0.622 0.000 0.954 213 V CB 2.114 33.243 31.823 -1.156 0.000 1.055 213 V HN 1.198 nan 8.190 nan 0.000 0.429 214 N N 6.377 124.925 118.700 -0.253 0.000 2.444 214 N HA 0.499 5.238 4.740 -0.001 0.000 0.262 214 N C -2.115 173.324 175.510 -0.118 0.000 0.974 214 N CA -1.896 51.064 53.050 -0.150 0.000 0.933 214 N CB 2.477 40.906 38.487 -0.097 0.000 1.137 214 N HN 0.362 nan 8.380 nan 0.000 0.498 215 P HA -0.081 nan 4.420 nan 0.000 0.219 215 P C 1.208 178.499 177.300 -0.016 0.000 1.146 215 P CA 0.647 63.725 63.100 -0.037 0.000 0.808 215 P CB 0.476 32.179 31.700 0.003 0.000 0.779 216 L N -0.949 120.263 121.223 -0.020 0.000 2.240 216 L HA -0.023 4.316 4.340 -0.001 0.000 0.211 216 L C 1.843 178.707 176.870 -0.010 0.000 1.106 216 L CA 1.781 56.616 54.840 -0.008 0.000 0.793 216 L CB -0.790 41.265 42.059 -0.007 0.000 0.927 216 L HN -0.088 nan 8.230 nan 0.000 0.446 217 K N -0.912 119.475 120.400 -0.022 0.000 2.353 217 K HA 0.190 4.509 4.320 -0.001 0.000 0.195 217 K C 0.279 176.873 176.600 -0.009 0.000 1.031 217 K CA 0.086 56.363 56.287 -0.016 0.000 1.079 217 K CB 1.084 33.570 32.500 -0.023 0.000 0.857 217 K HN 0.217 nan 8.250 nan 0.000 0.535 218 E N 0.586 120.777 120.200 -0.014 0.000 2.392 218 E HA 0.008 4.357 4.350 -0.001 0.000 0.281 218 E C -1.969 174.637 176.600 0.010 0.000 1.088 218 E CA -0.611 55.794 56.400 0.007 0.000 0.850 218 E CB 1.276 30.989 29.700 0.021 0.000 1.267 218 E HN -0.114 nan 8.360 nan 0.000 0.438 219 D N 1.994 122.419 120.400 0.041 0.000 2.342 219 D HA 0.166 4.806 4.640 -0.001 0.000 0.260 219 D C 0.734 177.078 176.300 0.074 0.000 1.278 219 D CA 0.841 54.872 54.000 0.051 0.000 0.910 219 D CB 1.264 42.097 40.800 0.055 0.000 1.079 219 D HN 0.572 nan 8.370 nan 0.000 0.496 220 A N 4.478 127.325 122.820 0.046 0.000 1.902 220 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 220 A C 2.138 179.799 177.584 0.127 0.000 1.181 220 A CA 1.883 53.941 52.037 0.036 0.000 0.623 220 A CB -0.533 18.472 19.000 0.008 0.000 0.818 220 A HN 0.655 nan 8.150 nan 0.000 0.443 221 A N -0.222 122.672 122.820 0.123 0.000 1.877 221 A HA -0.175 4.144 4.320 -0.001 0.000 0.216 221 A C 2.151 179.788 177.584 0.088 0.000 1.186 221 A CA 2.054 54.156 52.037 0.108 0.000 0.620 221 A CB -0.494 18.553 19.000 0.078 0.000 0.822 221 A HN 0.571 nan 8.150 nan 0.000 0.443 222 K N -1.412 119.037 120.400 0.083 0.000 2.057 222 K HA -0.190 4.130 4.320 -0.001 0.000 0.207 222 K C 1.832 178.473 176.600 0.068 0.000 1.049 222 K CA 1.738 58.059 56.287 0.056 0.000 0.931 222 K CB -0.381 32.150 32.500 0.052 0.000 0.714 222 K HN 0.389 nan 8.250 nan 0.000 0.440 223 F N 1.525 121.452 119.950 -0.040 0.000 2.091 223 F HA -0.226 4.300 4.527 -0.001 0.000 0.299 223 F C 2.004 177.750 175.800 -0.091 0.000 1.103 223 F CA 1.894 59.859 58.000 -0.058 0.000 1.228 223 F CB -0.162 38.807 39.000 -0.051 0.000 0.984 223 F HN 0.010 nan 8.300 nan 0.000 0.477 224 M N -0.168 119.545 119.600 0.189 0.000 2.229 224 M HA -0.159 4.320 4.480 -0.001 0.000 0.264 224 M C 2.015 178.231 176.300 -0.140 0.000 1.063 224 M CA 1.155 56.459 55.300 0.007 0.000 1.114 224 M CB -0.301 32.352 32.600 0.089 0.000 1.387 224 M HN -0.023 nan 8.290 nan 0.000 0.420 225 K N 0.717 121.063 120.400 -0.089 0.000 2.025 225 K HA -0.103 4.216 4.320 -0.001 0.000 0.207 225 K C 1.703 178.210 176.600 -0.155 0.000 1.049 225 K CA 1.443 57.664 56.287 -0.109 0.000 0.933 225 K CB -0.448 32.014 32.500 -0.063 0.000 0.714 225 K HN 0.510 nan 8.250 nan 0.000 0.438 226 E N 0.648 120.744 120.200 -0.174 0.000 2.072 226 E HA -0.128 4.221 4.350 -0.001 0.000 0.190 226 E C 1.961 178.390 176.600 -0.285 0.000 0.982 226 E CA 0.943 57.223 56.400 -0.201 0.000 0.803 226 E CB 0.049 29.638 29.700 -0.184 0.000 0.755 226 E HN 0.038 nan 8.360 nan 0.000 0.453 227 K N 0.160 120.302 120.400 -0.430 0.000 2.062 227 K HA -0.071 4.248 4.320 -0.001 0.000 0.205 227 K C 1.920 178.246 176.600 -0.456 0.000 1.051 227 K CA 1.179 57.161 56.287 -0.508 0.000 0.941 227 K CB 0.182 32.195 32.500 -0.811 0.000 0.719 227 K HN 0.189 nan 8.250 nan 0.000 0.440 228 V N -5.407 114.217 119.914 -0.483 0.000 3.398 228 V HA 0.472 4.591 4.120 -0.001 0.000 0.298 228 V C 0.776 176.663 176.094 -0.345 0.000 1.496 228 V CA 0.177 62.144 62.300 -0.555 0.000 1.044 228 V CB 0.345 31.501 31.823 -1.112 0.000 0.880 228 V HN 0.256 nan 8.190 nan 0.000 0.443 229 G N -0.184 108.461 108.800 -0.259 0.000 2.149 229 G HA2 0.305 4.264 3.960 -0.001 0.000 0.235 229 G HA3 0.305 4.264 3.960 -0.001 0.000 0.235 229 G C 1.064 175.857 174.900 -0.179 0.000 1.018 229 G CA 0.165 45.156 45.100 -0.181 0.000 0.728 229 G HN 2.540 nan 8.290 nan 0.000 0.508 230 G N -2.308 106.382 108.800 -0.182 0.000 2.879 230 G HA2 0.360 4.319 3.960 -0.001 0.000 0.686 230 G HA3 0.360 4.319 3.960 -0.001 0.000 0.686 230 G C 0.327 175.131 174.900 -0.160 0.000 1.115 230 G CA 0.090 45.106 45.100 -0.141 0.000 0.770 230 G HN 2.052 nan 8.290 nan 0.000 0.601 231 V N -0.093 119.786 119.914 -0.059 0.000 3.003 231 V HA 0.581 4.700 4.120 -0.001 0.000 0.305 231 V C 1.494 177.576 176.094 -0.019 0.000 1.078 231 V CA 0.629 62.961 62.300 0.053 0.000 1.083 231 V CB 1.167 33.096 31.823 0.177 0.000 1.039 231 V HN 0.784 nan 8.190 nan 0.000 0.481 232 H N 1.862 121.009 119.070 0.128 0.000 2.470 232 H HA 0.595 5.150 4.556 -0.002 0.000 0.289 232 H C 0.823 176.179 175.328 0.046 0.000 1.033 232 H CA 1.453 57.547 56.048 0.076 0.000 1.331 232 H CB 0.223 30.038 29.762 0.087 0.000 1.414 232 H HN 1.075 nan 8.280 nan 0.000 0.545 233 A N -0.428 122.498 122.820 0.177 0.000 2.608 233 A HA 0.777 5.096 4.320 -0.001 0.000 0.292 233 A C -1.469 176.188 177.584 0.120 0.000 1.066 233 A CA -0.204 51.897 52.037 0.106 0.000 0.676 233 A CB 0.907 19.961 19.000 0.089 0.000 1.277 233 A HN 0.256 nan 8.150 nan 0.000 0.413 234 A N 0.165 123.041 122.820 0.093 0.000 2.414 234 A HA 0.741 5.060 4.320 -0.001 0.000 0.306 234 A C -1.257 176.394 177.584 0.110 0.000 1.054 234 A CA -0.504 51.616 52.037 0.138 0.000 0.724 234 A CB 1.579 20.653 19.000 0.123 0.000 1.267 234 A HN 1.551 nan 8.150 nan 0.000 0.418 235 V N 2.526 122.529 119.914 0.149 0.000 2.378 235 V HA 0.378 4.497 4.120 -0.001 0.000 0.288 235 V C -0.444 175.742 176.094 0.153 0.000 1.016 235 V CA -0.505 61.862 62.300 0.112 0.000 0.840 235 V CB 1.497 33.373 31.823 0.089 0.000 0.994 235 V HN 0.637 nan 8.190 nan 0.000 0.431 236 V N 4.694 124.672 119.914 0.106 0.000 2.304 236 V HA 0.198 4.317 4.120 -0.001 0.000 0.269 236 V C 1.384 177.533 176.094 0.093 0.000 1.036 236 V CA 0.312 62.680 62.300 0.114 0.000 0.840 236 V CB 0.913 32.772 31.823 0.061 0.000 1.036 236 V HN 1.047 nan 8.190 nan 0.000 0.466 237 T N 1.163 115.785 114.554 0.115 0.000 3.014 237 T HA 0.144 4.493 4.350 -0.001 0.000 0.263 237 T C 0.923 175.661 174.700 0.063 0.000 1.078 237 T CA 0.731 62.880 62.100 0.081 0.000 1.135 237 T CB 0.253 69.177 68.868 0.092 0.000 0.895 237 T HN 0.698 nan 8.240 nan 0.000 0.480 238 A N 2.066 124.935 122.820 0.082 0.000 2.937 238 A HA 0.658 4.977 4.320 -0.001 0.000 0.338 238 A C 0.001 177.620 177.584 0.057 0.000 1.273 238 A CA -0.676 51.395 52.037 0.057 0.000 0.937 238 A CB 0.043 19.085 19.000 0.071 0.000 1.133 238 A HN 0.318 nan 8.150 nan 0.000 0.491 239 V N 2.472 122.404 119.914 0.030 0.000 2.540 239 V HA 0.403 4.522 4.120 -0.001 0.000 0.297 239 V C 0.708 176.813 176.094 0.018 0.000 1.024 239 V CA 0.996 63.308 62.300 0.020 0.000 1.105 239 V CB 0.111 31.916 31.823 -0.031 0.000 0.938 239 V HN 1.024 nan 8.190 nan 0.000 0.482 240 S N 3.281 119.007 115.700 0.044 0.000 2.565 240 S HA 0.449 4.919 4.470 -0.001 0.000 0.269 240 S C 0.326 174.971 174.600 0.076 0.000 1.153 240 S CA -0.809 57.417 58.200 0.042 0.000 0.835 240 S CB 1.868 65.097 63.200 0.049 0.000 1.122 240 S HN 0.542 nan 8.310 nan 0.000 0.462 241 K N 1.213 121.649 120.400 0.061 0.000 2.015 241 K HA -0.059 4.261 4.320 -0.001 0.000 0.216 241 K C -0.741 175.922 176.600 0.106 0.000 1.052 241 K CA 2.351 58.693 56.287 0.092 0.000 0.937 241 K CB -1.081 31.450 32.500 0.051 0.000 0.719 241 K HN 0.618 nan 8.250 nan 0.000 0.446 242 P HA -0.156 nan 4.420 nan 0.000 0.216 242 P C 1.030 178.364 177.300 0.056 0.000 1.153 242 P CA 1.891 65.023 63.100 0.054 0.000 0.848 242 P CB -0.030 31.700 31.700 0.050 0.000 0.787 243 A N -0.319 122.547 122.820 0.077 0.000 1.902 243 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 243 A C 2.151 179.678 177.584 -0.094 0.000 1.181 243 A CA 1.365 53.437 52.037 0.059 0.000 0.623 243 A CB -1.824 17.244 19.000 0.113 0.000 0.818 243 A HN 0.161 nan 8.150 nan 0.000 0.443 244 F N 0.802 120.677 119.950 -0.125 0.000 2.146 244 F HA -0.154 4.372 4.527 -0.002 0.000 0.298 244 F C 2.417 178.163 175.800 -0.089 0.000 1.096 244 F CA 2.019 59.940 58.000 -0.132 0.000 1.275 244 F CB -0.406 38.551 39.000 -0.073 0.000 1.008 244 F HN 0.306 nan 8.300 nan 0.000 0.480 245 Q N -0.667 118.997 119.800 -0.227 0.000 2.084 245 Q HA -0.195 4.144 4.340 -0.001 0.000 0.202 245 Q C 2.500 178.378 176.000 -0.204 0.000 0.978 245 Q CA 1.700 57.331 55.803 -0.288 0.000 0.844 245 Q CB -0.548 28.122 28.738 -0.113 0.000 0.898 245 Q HN 0.453 nan 8.270 nan 0.000 0.426 246 S N 0.400 116.023 115.700 -0.130 0.000 2.356 246 S HA -0.161 4.308 4.470 -0.001 0.000 0.223 246 S C 2.041 176.578 174.600 -0.105 0.000 1.032 246 S CA 1.174 59.357 58.200 -0.029 0.000 1.005 246 S CB -0.169 63.116 63.200 0.141 0.000 0.867 246 S HN 0.443 nan 8.310 nan 0.000 0.449 247 A N 0.121 122.656 122.820 -0.475 0.000 1.902 247 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 247 A C 2.054 179.482 177.584 -0.260 0.000 1.181 247 A CA 1.769 53.472 52.037 -0.558 0.000 0.623 247 A CB -1.256 17.216 19.000 -0.880 0.000 0.818 247 A HN 0.765 nan 8.150 nan 0.000 0.443 248 Y N 1.163 121.167 120.300 -0.493 0.000 2.274 248 Y HA -0.186 4.363 4.550 -0.002 0.000 0.290 248 Y C 1.858 177.619 175.900 -0.233 0.000 1.145 248 Y CA 2.046 59.888 58.100 -0.430 0.000 1.203 248 Y CB -0.532 37.508 38.460 -0.700 0.000 0.984 248 Y HN 0.465 nan 8.280 nan 0.000 0.533 249 N N -1.032 117.702 118.700 0.058 0.000 2.463 249 N HA -0.065 4.674 4.740 -0.001 0.000 0.181 249 N C 1.434 176.950 175.510 0.009 0.000 1.078 249 N CA 0.670 53.758 53.050 0.063 0.000 0.902 249 N CB 0.000 38.525 38.487 0.063 0.000 0.970 249 N HN 0.348 nan 8.380 nan 0.000 0.451 250 S N -0.143 115.562 115.700 0.008 0.000 2.535 250 S HA 0.207 4.676 4.470 -0.001 0.000 0.214 250 S C 0.548 175.144 174.600 -0.007 0.000 0.980 250 S CA -0.316 57.908 58.200 0.041 0.000 0.907 250 S CB 0.040 63.332 63.200 0.153 0.000 0.790 250 S HN 0.078 nan 8.310 nan 0.000 0.510 251 I N 3.592 124.120 120.570 -0.069 0.000 2.472 251 I HA 0.297 4.466 4.170 -0.001 0.000 0.290 251 I C 0.795 176.836 176.117 -0.128 0.000 1.016 251 I CA -0.941 60.302 61.300 -0.095 0.000 1.348 251 I CB 1.053 38.971 38.000 -0.138 0.000 1.417 251 I HN 0.293 nan 8.210 nan 0.000 0.521 252 R N 5.475 125.896 120.500 -0.132 0.000 2.637 252 R HA 0.388 4.728 4.340 -0.001 0.000 0.269 252 R C -0.382 175.840 176.300 -0.130 0.000 1.089 252 R CA -0.736 55.279 56.100 -0.142 0.000 1.177 252 R CB 0.425 30.611 30.300 -0.189 0.000 1.091 252 R HN 0.493 nan 8.270 nan 0.000 0.540 253 R N 0.071 120.504 120.500 -0.112 0.000 2.638 253 R HA 0.040 4.379 4.340 -0.001 0.000 0.268 253 R C 0.915 177.166 176.300 -0.081 0.000 1.006 253 R CA 1.332 57.371 56.100 -0.101 0.000 1.088 253 R CB 0.062 30.313 30.300 -0.081 0.000 0.950 253 R HN 1.028 nan 8.270 nan 0.000 0.419 254 G N 1.163 109.916 108.800 -0.078 0.000 2.184 254 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.264 254 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.264 254 G C 0.517 175.393 174.900 -0.041 0.000 0.975 254 G CA 0.070 45.139 45.100 -0.050 0.000 0.642 254 G HN 0.909 nan 8.290 nan 0.000 0.536 255 G N -0.538 108.221 108.800 -0.067 0.000 2.580 255 G HA2 0.754 4.713 3.960 -0.001 0.000 0.278 255 G HA3 0.754 4.713 3.960 -0.001 0.000 0.278 255 G C 0.079 174.946 174.900 -0.055 0.000 1.212 255 G CA 0.336 45.409 45.100 -0.046 0.000 0.939 255 G HN 1.567 nan 8.290 nan 0.000 0.513 256 A N -1.213 121.593 122.820 -0.023 0.000 2.355 256 A HA 0.523 4.842 4.320 -0.001 0.000 0.317 256 A C -0.541 177.035 177.584 -0.013 0.000 1.094 256 A CA -0.484 51.541 52.037 -0.020 0.000 0.764 256 A CB 1.355 20.355 19.000 0.000 0.000 1.230 256 A HN 1.138 nan 8.150 nan 0.000 0.448 257 C N 3.794 123.090 119.300 -0.006 0.000 2.264 257 C HA 0.635 5.094 4.460 -0.001 0.000 0.322 257 C C -0.408 174.621 174.990 0.065 0.000 1.210 257 C CA -0.272 58.763 59.018 0.029 0.000 1.539 257 C CB -1.050 26.717 27.740 0.045 0.000 2.167 257 C HN 0.634 nan 8.230 nan 0.000 0.463 258 V N 8.343 128.286 119.914 0.049 0.000 2.364 258 V HA 0.349 4.468 4.120 -0.001 0.000 0.272 258 V C 0.155 176.270 176.094 0.035 0.000 1.036 258 V CA -0.206 62.112 62.300 0.031 0.000 0.880 258 V CB 1.159 32.987 31.823 0.010 0.000 0.991 258 V HN 0.728 nan 8.190 nan 0.000 0.460 259 L N 5.075 126.307 121.223 0.015 0.000 2.292 259 L HA 0.447 4.786 4.340 -0.001 0.000 0.284 259 L C 0.689 177.541 176.870 -0.030 0.000 1.065 259 L CA -0.214 54.621 54.840 -0.007 0.000 0.806 259 L CB 1.536 43.560 42.059 -0.059 0.000 1.175 259 L HN 0.419 nan 8.230 nan 0.000 0.431 260 V N 1.718 121.621 119.914 -0.019 0.000 3.572 260 V HA 0.164 4.283 4.120 -0.001 0.000 0.260 260 V C 1.233 177.304 176.094 -0.038 0.000 1.324 260 V CA 0.492 62.775 62.300 -0.028 0.000 1.068 260 V CB 0.918 32.739 31.823 -0.002 0.000 0.837 260 V HN 0.886 nan 8.190 nan 0.000 0.450 261 G N -0.096 108.687 108.800 -0.030 0.000 2.634 261 G HA2 0.430 4.389 3.960 -0.001 0.000 0.255 261 G HA3 0.430 4.389 3.960 -0.001 0.000 0.255 261 G C -0.441 174.417 174.900 -0.069 0.000 1.205 261 G CA -0.219 44.862 45.100 -0.032 0.000 0.884 261 G HN 0.264 nan 8.290 nan 0.000 0.549 262 L N 2.210 123.403 121.223 -0.050 0.000 2.637 262 L HA 0.271 4.610 4.340 -0.001 0.000 0.241 262 L C -1.899 174.929 176.870 -0.070 0.000 1.398 262 L CA -1.196 53.582 54.840 -0.102 0.000 0.895 262 L CB 1.395 43.381 42.059 -0.123 0.000 1.183 262 L HN 0.416 nan 8.230 nan 0.000 0.497 263 P HA 0.380 nan 4.420 nan 0.000 0.284 263 P C -2.191 175.059 177.300 -0.084 0.000 1.258 263 P CA -1.115 61.951 63.100 -0.057 0.000 0.824 263 P CB 1.080 32.749 31.700 -0.051 0.000 1.038 264 P HA 0.189 nan 4.420 nan 0.000 0.257 264 P C 0.266 177.533 177.300 -0.056 0.000 1.281 264 P CA 0.363 63.430 63.100 -0.054 0.000 0.826 264 P CB 0.936 32.629 31.700 -0.012 0.000 1.237 265 E N 1.162 121.326 120.200 -0.060 0.000 2.302 265 E HA 0.254 4.603 4.350 -0.001 0.000 0.255 265 E C -0.568 175.982 176.600 -0.083 0.000 1.099 265 E CA -0.663 55.703 56.400 -0.057 0.000 0.929 265 E CB 1.044 30.719 29.700 -0.041 0.000 1.203 265 E HN 0.010 nan 8.360 nan 0.000 0.459 266 E N 1.003 121.158 120.200 -0.074 0.000 2.191 266 E HA 0.336 4.685 4.350 -0.001 0.000 0.274 266 E C -0.897 175.643 176.600 -0.100 0.000 0.948 266 E CA -0.574 55.771 56.400 -0.092 0.000 0.802 266 E CB 1.158 30.818 29.700 -0.067 0.000 1.137 266 E HN 0.208 nan 8.360 nan 0.000 0.397 267 M N 2.866 122.374 119.600 -0.153 0.000 2.114 267 M HA 0.387 4.866 4.480 -0.001 0.000 0.332 267 M C -2.373 173.887 176.300 -0.066 0.000 1.014 267 M CA -2.239 52.963 55.300 -0.164 0.000 0.956 267 M CB 0.897 33.186 32.600 -0.518 0.000 1.551 267 M HN 0.425 nan 8.290 nan 0.000 0.427 268 P HA 0.471 nan 4.420 nan 0.000 0.281 268 P C -0.823 176.511 177.300 0.056 0.000 1.252 268 P CA -0.412 62.699 63.100 0.018 0.000 0.778 268 P CB 0.513 32.213 31.700 0.001 0.000 0.895 269 I N 0.183 120.768 120.570 0.025 0.000 2.545 269 I HA 0.634 4.803 4.170 -0.001 0.000 0.292 269 I C -2.716 173.367 176.117 -0.058 0.000 1.040 269 I CA -3.108 58.179 61.300 -0.021 0.000 1.068 269 I CB 2.158 40.230 38.000 0.120 0.000 1.251 269 I HN 0.082 nan 8.210 nan 0.000 0.424 270 P HA 0.378 nan 4.420 nan 0.000 0.276 270 P C 0.585 177.930 177.300 0.075 0.000 1.264 270 P CA -0.229 62.851 63.100 -0.033 0.000 0.769 270 P CB 0.972 32.631 31.700 -0.067 0.000 0.840 271 I N 1.931 122.559 120.570 0.097 0.000 2.202 271 I HA -0.215 3.955 4.170 -0.001 0.000 0.242 271 I C 1.950 178.161 176.117 0.158 0.000 1.091 271 I CA 1.182 62.551 61.300 0.116 0.000 1.368 271 I CB -0.439 37.621 38.000 0.101 0.000 1.058 271 I HN 0.279 nan 8.210 nan 0.000 0.410 272 F N 2.403 122.370 119.950 0.028 0.000 2.095 272 F HA -0.281 4.245 4.527 -0.001 0.000 0.298 272 F C 1.936 177.764 175.800 0.047 0.000 1.104 272 F CA 2.109 60.126 58.000 0.028 0.000 1.232 272 F CB -0.434 38.576 39.000 0.016 0.000 0.987 272 F HN 0.098 nan 8.300 nan 0.000 0.475 273 D N -0.999 119.479 120.400 0.131 0.000 2.117 273 D HA -0.136 4.504 4.640 -0.001 0.000 0.198 273 D C 2.275 178.620 176.300 0.074 0.000 0.982 273 D CA 1.910 55.956 54.000 0.077 0.000 0.828 273 D CB -0.641 40.289 40.800 0.217 0.000 0.967 273 D HN 0.241 nan 8.370 nan 0.000 0.464 274 T N -0.018 114.633 114.554 0.161 0.000 2.708 274 T HA -0.103 4.246 4.350 -0.001 0.000 0.266 274 T C 2.156 176.863 174.700 0.011 0.000 1.037 274 T CA 0.768 62.948 62.100 0.134 0.000 1.146 274 T CB -0.354 68.625 68.868 0.185 0.000 0.865 274 T HN -0.026 nan 8.240 nan 0.000 0.435 275 V N 1.158 121.061 119.914 -0.019 0.000 2.307 275 V HA -0.058 4.061 4.120 -0.001 0.000 0.245 275 V C 2.389 178.413 176.094 -0.116 0.000 1.045 275 V CA 1.211 63.477 62.300 -0.056 0.000 1.024 275 V CB -0.592 31.203 31.823 -0.046 0.000 0.651 275 V HN 0.300 nan 8.190 nan 0.000 0.449 276 L N 0.689 121.782 121.223 -0.218 0.000 2.083 276 L HA -0.093 4.247 4.340 -0.001 0.000 0.209 276 L C 1.885 178.659 176.870 -0.161 0.000 1.083 276 L CA 1.889 56.573 54.840 -0.260 0.000 0.752 276 L CB -0.522 41.246 42.059 -0.485 0.000 0.899 276 L HN 0.354 nan 8.230 nan 0.000 0.433 277 N N -0.040 118.582 118.700 -0.129 0.000 2.270 277 N HA 0.125 4.864 4.740 -0.001 0.000 0.198 277 N C 1.048 176.502 175.510 -0.094 0.000 1.117 277 N CA 0.806 53.793 53.050 -0.105 0.000 0.845 277 N CB 0.187 38.610 38.487 -0.106 0.000 0.980 277 N HN 0.378 nan 8.380 nan 0.000 0.486 278 G N 1.665 110.418 108.800 -0.078 0.000 2.390 278 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.299 278 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.299 278 G C 0.126 174.985 174.900 -0.069 0.000 1.002 278 G CA 0.140 45.204 45.100 -0.060 0.000 0.979 278 G HN 0.357 nan 8.290 nan 0.000 0.513 279 I N -0.571 119.944 120.570 -0.092 0.000 2.581 279 I HA 0.320 4.489 4.170 -0.001 0.000 0.288 279 I C 0.732 176.809 176.117 -0.066 0.000 1.047 279 I CA -0.023 61.197 61.300 -0.134 0.000 1.374 279 I CB 0.995 38.816 38.000 -0.298 0.000 1.423 279 I HN 0.044 nan 8.210 nan 0.000 0.549 280 K N 6.327 126.692 120.400 -0.059 0.000 2.270 280 K HA 0.653 4.972 4.320 -0.001 0.000 0.255 280 K C -1.123 175.486 176.600 0.015 0.000 0.936 280 K CA -0.554 55.726 56.287 -0.011 0.000 0.809 280 K CB 2.329 34.823 32.500 -0.011 0.000 1.131 280 K HN 0.428 nan 8.250 nan 0.000 0.427 281 I N 4.673 125.275 120.570 0.055 0.000 2.411 281 I HA 0.391 4.560 4.170 -0.001 0.000 0.284 281 I C -0.673 175.468 176.117 0.041 0.000 1.012 281 I CA -0.636 60.721 61.300 0.095 0.000 1.119 281 I CB 0.990 39.091 38.000 0.169 0.000 1.261 281 I HN 0.400 nan 8.210 nan 0.000 0.448 282 I N 4.861 125.447 120.570 0.026 0.000 2.545 282 I HA 0.552 4.721 4.170 -0.001 0.000 0.292 282 I C 0.434 176.537 176.117 -0.022 0.000 1.040 282 I CA -0.652 60.645 61.300 -0.005 0.000 1.068 282 I CB 2.202 40.197 38.000 -0.009 0.000 1.251 282 I HN 0.546 nan 8.210 nan 0.000 0.424 283 G N 2.324 111.097 108.800 -0.045 0.000 2.371 283 G HA2 0.572 4.531 3.960 -0.001 0.000 0.326 283 G HA3 0.572 4.531 3.960 -0.001 0.000 0.326 283 G C -1.044 173.817 174.900 -0.064 0.000 1.127 283 G CA -0.342 44.719 45.100 -0.066 0.000 0.885 283 G HN 0.494 nan 8.290 nan 0.000 0.477 284 S N 0.864 116.524 115.700 -0.067 0.000 2.572 284 S HA 0.629 5.098 4.470 -0.001 0.000 0.274 284 S C -1.479 173.078 174.600 -0.071 0.000 1.150 284 S CA -0.656 57.505 58.200 -0.065 0.000 0.944 284 S CB 1.223 64.387 63.200 -0.059 0.000 1.071 284 S HN 0.462 nan 8.310 nan 0.000 0.479 285 I N 5.511 126.039 120.570 -0.071 0.000 2.619 285 I HA 0.512 4.681 4.170 -0.001 0.000 0.292 285 I C 0.759 176.854 176.117 -0.038 0.000 1.100 285 I CA -0.056 61.197 61.300 -0.078 0.000 1.043 285 I CB 1.331 39.252 38.000 -0.131 0.000 1.239 285 I HN 1.039 nan 8.210 nan 0.000 0.420 286 V N 4.294 124.194 119.914 -0.024 0.000 0.691 286 V HA -0.054 4.065 4.120 -0.001 0.000 0.092 286 V C 0.052 176.171 176.094 0.041 0.000 0.769 286 V CA 0.383 62.708 62.300 0.041 0.000 3.097 286 V CB -1.989 29.905 31.823 0.118 0.000 0.182 286 V HN 1.890 nan 8.190 nan 0.000 0.065 287 G N -1.683 107.165 108.800 0.080 0.000 2.466 287 G HA2 0.727 4.686 3.960 -0.001 0.000 0.291 287 G HA3 0.727 4.686 3.960 -0.001 0.000 0.291 287 G C -0.577 174.377 174.900 0.091 0.000 1.460 287 G CA 0.366 45.502 45.100 0.061 0.000 0.791 287 G HN 2.488 nan 8.290 nan 0.000 0.505 288 T N -1.680 112.920 114.554 0.077 0.000 2.698 288 T HA 0.276 4.625 4.350 -0.001 0.000 0.295 288 T C 1.538 176.293 174.700 0.093 0.000 1.007 288 T CA 0.095 62.251 62.100 0.093 0.000 0.980 288 T CB 1.024 69.936 68.868 0.073 0.000 1.036 288 T HN 0.562 nan 8.240 nan 0.000 0.526 289 R N -0.041 120.516 120.500 0.095 0.000 2.096 289 R HA -0.024 4.316 4.340 -0.001 0.000 0.235 289 R C 2.599 178.924 176.300 0.042 0.000 1.127 289 R CA 0.906 57.047 56.100 0.070 0.000 0.968 289 R CB -0.174 30.152 30.300 0.044 0.000 0.861 289 R HN 0.462 nan 8.270 nan 0.000 0.440 290 K N 0.929 121.355 120.400 0.044 0.000 2.025 290 K HA -0.124 4.195 4.320 -0.001 0.000 0.207 290 K C 1.402 178.050 176.600 0.080 0.000 1.049 290 K CA 1.510 57.825 56.287 0.046 0.000 0.933 290 K CB -0.231 32.295 32.500 0.043 0.000 0.714 290 K HN 0.098 nan 8.250 nan 0.000 0.438 291 D N 0.907 121.369 120.400 0.104 0.000 2.123 291 D HA -0.190 4.449 4.640 -0.001 0.000 0.196 291 D C 1.875 178.267 176.300 0.154 0.000 0.992 291 D CA 0.739 54.853 54.000 0.190 0.000 0.833 291 D CB -0.201 40.676 40.800 0.129 0.000 0.954 291 D HN 0.081 nan 8.370 nan 0.000 0.455 292 L N 1.040 122.292 121.223 0.048 0.000 2.093 292 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 292 L C 2.097 178.908 176.870 -0.099 0.000 1.085 292 L CA 1.629 56.431 54.840 -0.063 0.000 0.755 292 L CB -0.670 41.316 42.059 -0.121 0.000 0.904 292 L HN -0.009 nan 8.230 nan 0.000 0.435 293 Q N -0.629 119.143 119.800 -0.045 0.000 2.084 293 Q HA -0.235 4.104 4.340 -0.001 0.000 0.202 293 Q C 2.096 178.067 176.000 -0.047 0.000 0.978 293 Q CA 1.967 57.744 55.803 -0.043 0.000 0.844 293 Q CB -0.133 28.597 28.738 -0.013 0.000 0.898 293 Q HN 0.635 nan 8.270 nan 0.000 0.426 294 E N 0.502 120.692 120.200 -0.016 0.000 2.072 294 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 294 E C 1.984 178.516 176.600 -0.113 0.000 0.985 294 E CA 0.893 57.269 56.400 -0.041 0.000 0.801 294 E CB -0.107 29.672 29.700 0.132 0.000 0.750 294 E HN 0.347 nan 8.360 nan 0.000 0.452 295 A N 0.989 123.673 122.820 -0.226 0.000 1.908 295 A HA -0.182 4.138 4.320 -0.001 0.000 0.218 295 A C 2.163 179.793 177.584 0.076 0.000 1.181 295 A CA 1.163 53.075 52.037 -0.209 0.000 0.627 295 A CB -0.648 18.227 19.000 -0.208 0.000 0.818 295 A HN 0.150 nan 8.150 nan 0.000 0.445 296 L N -1.210 120.002 121.223 -0.019 0.000 2.093 296 L HA -0.201 4.138 4.340 -0.001 0.000 0.208 296 L C 2.804 179.675 176.870 0.001 0.000 1.085 296 L CA 1.457 56.293 54.840 -0.006 0.000 0.755 296 L CB -0.384 41.641 42.059 -0.057 0.000 0.904 296 L HN 0.407 nan 8.230 nan 0.000 0.435 297 Q N 0.022 119.793 119.800 -0.049 0.000 2.124 297 Q HA -0.192 4.147 4.340 -0.001 0.000 0.202 297 Q C 1.981 177.896 176.000 -0.142 0.000 0.977 297 Q CA 1.907 57.633 55.803 -0.128 0.000 0.850 297 Q CB -0.325 28.279 28.738 -0.224 0.000 0.901 297 Q HN 0.382 nan 8.270 nan 0.000 0.429 298 F N -0.277 119.627 119.950 -0.076 0.000 2.171 298 F HA -0.101 4.425 4.527 -0.002 0.000 0.300 298 F C 2.218 177.957 175.800 -0.103 0.000 1.090 298 F CA 1.107 59.060 58.000 -0.079 0.000 1.293 298 F CB -0.736 38.235 39.000 -0.049 0.000 1.013 298 F HN 0.182 nan 8.300 nan 0.000 0.486 299 A N -0.041 122.838 122.820 0.098 0.000 1.873 299 A HA -0.046 4.273 4.320 -0.001 0.000 0.215 299 A C 2.381 179.966 177.584 0.001 0.000 1.186 299 A CA 1.581 53.628 52.037 0.017 0.000 0.616 299 A CB -1.337 17.682 19.000 0.031 0.000 0.823 299 A HN 0.282 nan 8.150 nan 0.000 0.442 300 A N -0.558 122.258 122.820 -0.007 0.000 2.076 300 A HA -0.148 4.171 4.320 -0.001 0.000 0.220 300 A C 1.772 179.335 177.584 -0.035 0.000 1.160 300 A CA 1.707 53.728 52.037 -0.027 0.000 0.653 300 A CB -0.407 18.570 19.000 -0.038 0.000 0.801 300 A HN 0.633 nan 8.150 nan 0.000 0.455 301 E N -1.724 118.454 120.200 -0.038 0.000 2.479 301 E HA 0.286 4.636 4.350 -0.001 0.000 0.193 301 E C 0.983 177.572 176.600 -0.018 0.000 1.049 301 E CA 0.309 56.685 56.400 -0.039 0.000 0.870 301 E CB -0.018 29.643 29.700 -0.066 0.000 0.944 301 E HN 0.696 nan 8.360 nan 0.000 0.492 302 G N 1.807 110.599 108.800 -0.014 0.000 2.176 302 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.252 302 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.252 302 G C 0.682 175.573 174.900 -0.016 0.000 1.024 302 G CA 0.658 45.749 45.100 -0.016 0.000 0.755 302 G HN 0.262 nan 8.290 nan 0.000 0.507 303 K N -1.253 119.143 120.400 -0.007 0.000 2.352 303 K HA 0.407 4.726 4.320 -0.001 0.000 0.194 303 K C 0.512 177.043 176.600 -0.116 0.000 1.038 303 K CA 0.658 56.936 56.287 -0.015 0.000 1.023 303 K CB 1.145 33.700 32.500 0.093 0.000 0.840 303 K HN 0.303 nan 8.250 nan 0.000 0.519 304 V N 1.584 121.404 119.914 -0.157 0.000 2.760 304 V HA 0.324 4.443 4.120 -0.001 0.000 0.309 304 V C -1.088 174.918 176.094 -0.147 0.000 1.077 304 V CA -1.002 61.134 62.300 -0.273 0.000 0.910 304 V CB 2.052 33.501 31.823 -0.623 0.000 1.008 304 V HN 0.029 nan 8.190 nan 0.000 0.424 305 K N 1.645 121.982 120.400 -0.105 0.000 2.498 305 K HA 0.711 5.030 4.320 -0.001 0.000 0.254 305 K C -1.062 175.551 176.600 0.021 0.000 0.933 305 K CA -0.682 55.590 56.287 -0.025 0.000 0.806 305 K CB 2.582 35.081 32.500 -0.000 0.000 1.301 305 K HN 0.694 nan 8.250 nan 0.000 0.432 306 T N 2.017 116.615 114.554 0.073 0.000 2.867 306 T HA 0.430 4.780 4.350 -0.001 0.000 0.282 306 T C 0.283 175.116 174.700 0.221 0.000 1.000 306 T CA -0.656 61.561 62.100 0.196 0.000 1.042 306 T CB 0.701 69.659 68.868 0.151 0.000 0.973 306 T HN 0.345 nan 8.240 nan 0.000 0.465 307 I N 4.416 125.176 120.570 0.318 0.000 2.363 307 I HA 0.308 4.477 4.170 -0.001 0.000 0.292 307 I C 0.319 176.470 176.117 0.057 0.000 1.075 307 I CA -0.220 61.117 61.300 0.062 0.000 1.333 307 I CB -0.041 37.867 38.000 -0.153 0.000 1.415 307 I HN 0.540 nan 8.210 nan 0.000 0.502 308 I N 3.284 123.882 120.570 0.047 0.000 2.846 308 I HA 0.642 4.811 4.170 -0.001 0.000 0.307 308 I C -0.787 175.338 176.117 0.013 0.000 1.053 308 I CA -0.649 60.675 61.300 0.040 0.000 1.050 308 I CB 2.281 40.312 38.000 0.053 0.000 1.239 308 I HN 0.481 nan 8.210 nan 0.000 0.439 309 E N 3.812 124.015 120.200 0.005 0.000 2.218 309 E HA 0.489 4.838 4.350 -0.001 0.000 0.263 309 E C -1.696 174.894 176.600 -0.017 0.000 0.879 309 E CA -0.761 55.633 56.400 -0.009 0.000 0.762 309 E CB 2.471 32.161 29.700 -0.016 0.000 1.166 309 E HN 0.614 nan 8.360 nan 0.000 0.415 310 V N 4.541 124.443 119.914 -0.020 0.000 2.509 310 V HA 0.313 4.432 4.120 -0.001 0.000 0.284 310 V C -0.022 176.042 176.094 -0.049 0.000 1.047 310 V CA -0.383 61.898 62.300 -0.032 0.000 0.952 310 V CB 1.402 33.212 31.823 -0.021 0.000 0.988 310 V HN 0.658 nan 8.190 nan 0.000 0.469 311 Q N 4.783 124.540 119.800 -0.072 0.000 2.379 311 Q HA 0.474 4.813 4.340 -0.001 0.000 0.278 311 Q C -2.794 173.140 176.000 -0.110 0.000 1.068 311 Q CA -1.825 53.925 55.803 -0.088 0.000 0.816 311 Q CB 3.045 31.720 28.738 -0.105 0.000 1.387 311 Q HN 0.420 nan 8.270 nan 0.000 0.413 312 P HA 0.060 nan 4.420 nan 0.000 0.277 312 P C 0.790 178.001 177.300 -0.150 0.000 1.240 312 P CA -0.430 62.603 63.100 -0.111 0.000 0.798 312 P CB 1.083 32.732 31.700 -0.085 0.000 0.979 313 L N 2.698 123.825 121.223 -0.160 0.000 2.051 313 L HA -0.241 4.098 4.340 -0.001 0.000 0.214 313 L C 1.970 178.733 176.870 -0.178 0.000 1.076 313 L CA 2.177 56.897 54.840 -0.200 0.000 0.758 313 L CB -1.412 40.551 42.059 -0.160 0.000 0.890 313 L HN 0.273 nan 8.230 nan 0.000 0.433 314 E N -0.087 120.038 120.200 -0.125 0.000 2.209 314 E HA -0.198 4.151 4.350 -0.001 0.000 0.196 314 E C 1.747 178.280 176.600 -0.112 0.000 0.993 314 E CA 1.200 57.540 56.400 -0.100 0.000 0.819 314 E CB -0.260 29.397 29.700 -0.072 0.000 0.745 314 E HN 0.489 nan 8.360 nan 0.000 0.477 315 K N 0.032 120.352 120.400 -0.133 0.000 2.437 315 K HA 0.084 4.403 4.320 -0.001 0.000 0.198 315 K C 1.352 177.834 176.600 -0.196 0.000 1.024 315 K CA -0.201 56.006 56.287 -0.133 0.000 1.148 315 K CB 0.122 32.555 32.500 -0.112 0.000 0.860 315 K HN 0.063 nan 8.250 nan 0.000 0.515 316 I N 2.254 122.663 120.570 -0.269 0.000 2.151 316 I HA -0.355 3.814 4.170 -0.001 0.000 0.243 316 I C 1.419 177.253 176.117 -0.470 0.000 1.080 316 I CA 1.742 62.774 61.300 -0.446 0.000 1.339 316 I CB -0.184 37.514 38.000 -0.503 0.000 1.039 316 I HN 0.238 nan 8.210 nan 0.000 0.409 317 N N 0.361 118.912 118.700 -0.248 0.000 2.223 317 N HA -0.243 4.497 4.740 -0.001 0.000 0.185 317 N C 1.863 177.357 175.510 -0.026 0.000 1.016 317 N CA 1.512 54.510 53.050 -0.086 0.000 0.863 317 N CB -0.272 38.217 38.487 0.003 0.000 0.983 317 N HN 0.624 nan 8.380 nan 0.000 0.429 318 E N 0.953 121.115 120.200 -0.065 0.000 2.072 318 E HA -0.098 4.251 4.350 -0.001 0.000 0.191 318 E C 1.863 178.449 176.600 -0.023 0.000 0.985 318 E CA 0.764 57.147 56.400 -0.029 0.000 0.801 318 E CB 0.172 29.845 29.700 -0.045 0.000 0.750 318 E HN -0.025 nan 8.360 nan 0.000 0.452 319 V N 0.816 120.675 119.914 -0.091 0.000 2.287 319 V HA -0.252 3.867 4.120 -0.001 0.000 0.248 319 V C 2.164 178.296 176.094 0.065 0.000 1.053 319 V CA 1.689 63.946 62.300 -0.071 0.000 1.027 319 V CB -0.675 31.040 31.823 -0.180 0.000 0.646 319 V HN 0.309 nan 8.190 nan 0.000 0.447 320 F N 0.896 120.820 119.950 -0.043 0.000 2.095 320 F HA -0.183 4.343 4.527 -0.001 0.000 0.298 320 F C 2.350 178.136 175.800 -0.023 0.000 1.104 320 F CA 1.714 59.684 58.000 -0.050 0.000 1.232 320 F CB -1.164 37.815 39.000 -0.034 0.000 0.987 320 F HN 0.332 nan 8.300 nan 0.000 0.475 321 D N -0.248 120.272 120.400 0.200 0.000 2.117 321 D HA -0.168 4.472 4.640 -0.001 0.000 0.197 321 D C 2.311 178.664 176.300 0.088 0.000 0.987 321 D CA 1.303 55.377 54.000 0.124 0.000 0.829 321 D CB -0.022 40.832 40.800 0.090 0.000 0.961 321 D HN 0.060 nan 8.370 nan 0.000 0.460 322 R N -0.665 119.876 120.500 0.069 0.000 2.120 322 R HA -0.073 4.267 4.340 -0.001 0.000 0.234 322 R C 2.407 178.743 176.300 0.060 0.000 1.123 322 R CA 1.003 57.133 56.100 0.050 0.000 0.975 322 R CB -0.228 30.089 30.300 0.028 0.000 0.866 322 R HN 0.385 nan 8.270 nan 0.000 0.446 323 M N 0.229 119.870 119.600 0.069 0.000 2.156 323 M HA -0.125 4.354 4.480 -0.001 0.000 0.264 323 M C 2.151 178.511 176.300 0.101 0.000 1.067 323 M CA 1.458 56.796 55.300 0.063 0.000 1.131 323 M CB -0.071 32.520 32.600 -0.015 0.000 1.368 323 M HN 0.115 nan 8.290 nan 0.000 0.416 324 L N -0.203 121.067 121.223 0.080 0.000 2.079 324 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 324 L C 1.761 178.680 176.870 0.082 0.000 1.081 324 L CA 1.327 56.215 54.840 0.081 0.000 0.752 324 L CB -0.428 41.680 42.059 0.082 0.000 0.896 324 L HN 0.248 nan 8.230 nan 0.000 0.433 325 K N -0.133 120.311 120.400 0.073 0.000 2.417 325 K HA 0.159 4.478 4.320 -0.001 0.000 0.196 325 K C 0.973 177.610 176.600 0.061 0.000 1.023 325 K CA 0.477 56.801 56.287 0.061 0.000 1.122 325 K CB 0.314 32.844 32.500 0.050 0.000 0.850 325 K HN 0.320 nan 8.250 nan 0.000 0.521 326 G N 2.498 111.345 108.800 0.079 0.000 2.305 326 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.287 326 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.287 326 G C 0.102 175.037 174.900 0.058 0.000 1.036 326 G CA 0.256 45.404 45.100 0.080 0.000 0.887 326 G HN 0.481 nan 8.290 nan 0.000 0.505 327 Q N -0.965 118.866 119.800 0.051 0.000 2.211 327 Q HA 0.454 4.793 4.340 -0.001 0.000 0.231 327 Q C 0.619 176.636 176.000 0.028 0.000 0.865 327 Q CA 0.089 55.913 55.803 0.034 0.000 0.997 327 Q CB 0.719 29.474 28.738 0.029 0.000 1.101 327 Q HN 0.668 nan 8.270 nan 0.000 0.468 328 I N 1.002 121.595 120.570 0.038 0.000 2.418 328 I HA 0.234 4.403 4.170 -0.001 0.000 0.287 328 I C -0.621 175.512 176.117 0.027 0.000 1.008 328 I CA -0.987 60.329 61.300 0.028 0.000 1.104 328 I CB 1.610 39.628 38.000 0.029 0.000 1.264 328 I HN -0.004 nan 8.210 nan 0.000 0.438 329 N N 5.137 123.838 118.700 0.001 0.000 2.546 329 N HA 0.642 5.381 4.740 -0.001 0.000 0.238 329 N C -0.001 175.475 175.510 -0.056 0.000 0.984 329 N CA 0.597 53.633 53.050 -0.024 0.000 0.935 329 N CB 1.004 39.471 38.487 -0.034 0.000 1.122 329 N HN 0.929 nan 8.380 nan 0.000 0.510 330 G N 2.233 110.995 108.800 -0.063 0.000 2.464 330 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.216 330 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.216 330 G C -1.309 173.626 174.900 0.058 0.000 1.186 330 G CA -0.826 44.221 45.100 -0.088 0.000 1.010 330 G HN 0.569 nan 8.290 nan 0.000 0.585 331 R N -0.720 119.828 120.500 0.079 0.000 2.740 331 R HA 0.717 5.056 4.340 -0.001 0.000 0.282 331 R C -0.614 175.711 176.300 0.042 0.000 0.969 331 R CA -0.699 55.454 56.100 0.088 0.000 0.918 331 R CB 1.705 32.087 30.300 0.136 0.000 1.175 331 R HN 0.644 nan 8.270 nan 0.000 0.464 332 V N 2.242 122.167 119.914 0.020 0.000 2.435 332 V HA 0.440 4.559 4.120 -0.001 0.000 0.290 332 V C -0.198 175.886 176.094 -0.017 0.000 1.030 332 V CA -0.753 61.540 62.300 -0.012 0.000 0.881 332 V CB 2.030 33.829 31.823 -0.041 0.000 0.983 332 V HN 0.392 nan 8.190 nan 0.000 0.445 333 V N 6.155 126.053 119.914 -0.027 0.000 2.487 333 V HA 0.472 4.591 4.120 -0.001 0.000 0.298 333 V C -0.198 175.848 176.094 -0.079 0.000 1.028 333 V CA -0.579 61.702 62.300 -0.033 0.000 0.860 333 V CB 1.776 33.603 31.823 0.006 0.000 0.991 333 V HN 0.633 nan 8.190 nan 0.000 0.427 334 L N 4.372 125.517 121.223 -0.130 0.000 2.350 334 L HA 0.611 4.950 4.340 -0.001 0.000 0.275 334 L C 0.570 177.359 176.870 -0.135 0.000 1.099 334 L CA -0.179 54.553 54.840 -0.180 0.000 0.808 334 L CB 1.645 43.515 42.059 -0.315 0.000 1.149 334 L HN 0.801 nan 8.230 nan 0.000 0.442 335 T N 0.118 114.598 114.554 -0.123 0.000 2.823 335 T HA 0.571 4.920 4.350 -0.001 0.000 0.279 335 T C 0.045 174.671 174.700 -0.123 0.000 0.998 335 T CA -0.728 61.307 62.100 -0.107 0.000 0.994 335 T CB 1.621 70.444 68.868 -0.075 0.000 0.960 335 T HN 0.345 nan 8.240 nan 0.000 0.448 336 L N 1.799 122.940 121.223 -0.136 0.000 2.965 336 L HA 0.338 4.677 4.340 -0.001 0.000 0.254 336 L C 0.752 177.542 176.870 -0.133 0.000 1.220 336 L CA -0.246 54.513 54.840 -0.136 0.000 1.023 336 L CB -0.276 41.692 42.059 -0.151 0.000 1.355 336 L HN 0.817 nan 8.230 nan 0.000 0.545 337 E N -2.112 118.018 120.200 -0.117 0.000 2.235 337 E HA 0.279 4.628 4.350 -0.001 0.000 0.265 337 E C -0.917 175.641 176.600 -0.069 0.000 0.940 337 E CA -0.917 55.423 56.400 -0.100 0.000 0.819 337 E CB 1.724 31.363 29.700 -0.102 0.000 1.206 337 E HN -0.129 nan 8.360 nan 0.000 0.409 338 D N 2.093 122.460 120.400 -0.055 0.000 2.453 338 D HA 0.084 4.723 4.640 -0.001 0.000 0.223 338 D C -0.426 175.857 176.300 -0.030 0.000 1.183 338 D CA -0.100 53.877 54.000 -0.039 0.000 0.933 338 D CB 0.364 41.145 40.800 -0.031 0.000 1.038 338 D HN 0.308 nan 8.370 nan 0.000 0.513 339 K N 0.000 120.383 120.400 -0.029 0.000 2.780 339 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 339 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 339 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 339 K HN 0.000 nan 8.250 nan 0.000 0.543