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 2wrh_1_J DATA FIRST_RESID 5 DATA SEQUENCE DTICVGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDSHNXG KLcSLGIAPL DATA SEQUENCE QLGKcNVAGW LLGNPEcDLL LTANSWSYII ETSNSENGTc YPGEFIDYEE DATA SEQUENCE LREQLSSVSS FEKFEIFPKA SSWPNHETKG VTAAcSYSGA SSFYRNLLWI DATA SEQUENCE TKKGTSYPKL SKSYTNNKGK EVLVLWGVHH PPSVSEQQSL YQNADAYVSV DATA SEQUENCE GSSKYNRRFA PEIAARPKVR GQAGRMNYYW TLLDQGDTIT FEATGNLIAP DATA SEQUENCE WYAFALNKGS DSGIITSDAP VHNcDTRcQT PHGALNSSLP FQNVHPITIG DATA SEQUENCE EcPKYVKSTK LRMATGLRNV PSR 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.299 176.300 -0.002 0.000 2.045 5 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 5 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 6 T N -2.034 112.518 114.554 -0.002 0.000 2.893 6 T HA 0.825 5.179 4.350 0.007 0.000 0.291 6 T C -0.874 173.825 174.700 -0.002 0.000 1.028 6 T CA -0.826 61.273 62.100 -0.003 0.000 0.995 6 T CB 1.593 70.458 68.868 -0.004 0.000 1.051 6 T HN 0.230 nan 8.240 nan 0.000 0.470 7 I N 1.732 122.302 120.570 -0.001 0.000 2.466 7 I HA 0.655 4.829 4.170 0.007 0.000 0.289 7 I C -0.692 175.424 176.117 -0.001 0.000 1.026 7 I CA -0.877 60.423 61.300 -0.001 0.000 1.078 7 I CB 0.075 38.076 38.000 0.002 0.000 1.249 7 I HN 1.226 nan 8.210 nan 0.000 0.429 8 C N 5.827 125.125 119.300 -0.004 0.000 2.435 8 C HA 0.804 5.268 4.460 0.007 0.000 0.333 8 C C 0.117 175.106 174.990 -0.002 0.000 1.202 8 C CA -0.779 58.236 59.018 -0.006 0.000 1.830 8 C CB 1.177 28.907 27.740 -0.017 0.000 2.326 8 C HN 0.691 nan 8.230 nan 0.000 0.507 9 V N 2.019 121.936 119.914 0.005 0.000 2.532 9 V HA 0.939 5.063 4.120 0.007 0.000 0.295 9 V C 0.626 176.727 176.094 0.011 0.000 1.041 9 V CA 0.428 62.739 62.300 0.019 0.000 0.926 9 V CB 1.355 33.199 31.823 0.036 0.000 0.992 9 V HN 1.249 nan 8.190 nan 0.000 0.457 10 G N 2.614 111.425 108.800 0.018 0.000 2.550 10 G HA2 0.654 4.618 3.960 0.007 0.000 0.293 10 G HA3 0.654 4.618 3.960 0.007 0.000 0.293 10 G C -1.904 173.010 174.900 0.022 0.000 1.402 10 G CA -0.543 44.519 45.100 -0.063 0.000 0.784 10 G HN 0.783 nan 8.290 nan 0.000 0.482 11 Y N -1.837 118.487 120.300 0.040 0.000 2.634 11 Y HA 0.807 5.361 4.550 0.007 0.000 0.340 11 Y C -0.060 175.896 175.900 0.094 0.000 1.058 11 Y CA -1.585 56.556 58.100 0.069 0.000 1.081 11 Y CB 0.853 39.349 38.460 0.060 0.000 1.295 11 Y HN 0.803 nan 8.280 nan 0.000 0.487 12 H N 1.013 120.215 119.070 0.220 0.000 2.707 12 H HA 0.661 5.221 4.556 0.007 0.000 0.359 12 H C -0.934 174.493 175.328 0.165 0.000 1.113 12 H CA 0.426 56.559 56.048 0.142 0.000 1.422 12 H CB 0.727 30.579 29.762 0.149 0.000 1.443 12 H HN 1.017 nan 8.280 nan 0.000 0.591 13 A N 4.010 126.451 122.820 -0.632 0.000 2.556 13 A HA 0.587 4.911 4.320 0.007 0.000 0.294 13 A C -1.095 176.078 177.584 -0.685 0.000 1.091 13 A CA -0.406 51.347 52.037 -0.474 0.000 0.704 13 A CB 1.525 20.412 19.000 -0.189 0.000 1.300 13 A HN 1.019 nan 8.150 nan 0.000 0.406 14 N N -0.864 117.630 118.700 -0.343 0.000 3.364 14 N HA 0.246 4.990 4.740 0.007 0.000 0.294 14 N C -0.619 174.831 175.510 -0.099 0.000 1.562 14 N CA -0.258 52.679 53.050 -0.189 0.000 0.862 14 N CB 0.107 38.545 38.487 -0.081 0.000 1.691 14 N HN 0.383 nan 8.380 nan 0.000 0.572 15 N N -1.287 117.378 118.700 -0.060 0.000 2.362 15 N HA 0.078 4.823 4.740 0.007 0.000 0.204 15 N C -0.386 175.098 175.510 -0.044 0.000 1.166 15 N CA -0.237 52.787 53.050 -0.044 0.000 0.831 15 N CB -0.320 38.151 38.487 -0.027 0.000 1.008 15 N HN 0.489 nan 8.380 nan 0.000 0.472 16 S N 0.355 116.017 115.700 -0.062 0.000 2.560 16 S HA 0.140 4.614 4.470 0.007 0.000 0.284 16 S C 0.957 175.530 174.600 -0.045 0.000 1.327 16 S CA 0.148 58.309 58.200 -0.065 0.000 1.055 16 S CB 0.284 63.420 63.200 -0.107 0.000 0.868 16 S HN 0.538 nan 8.310 nan 0.000 0.506 17 T N 0.454 114.987 114.554 -0.034 0.000 3.145 17 T HA 0.255 4.609 4.350 0.007 0.000 0.281 17 T C -0.324 174.364 174.700 -0.019 0.000 1.003 17 T CA -0.610 61.476 62.100 -0.024 0.000 0.901 17 T CB -0.154 68.703 68.868 -0.018 0.000 1.112 17 T HN 0.471 nan 8.240 nan 0.000 0.535 18 D N 2.835 123.222 120.400 -0.022 0.000 2.525 18 D HA 0.251 4.895 4.640 0.007 0.000 0.235 18 D C -0.070 176.225 176.300 -0.008 0.000 1.137 18 D CA 1.023 55.016 54.000 -0.013 0.000 0.868 18 D CB 1.142 41.935 40.800 -0.012 0.000 1.180 18 D HN 0.252 nan 8.370 nan 0.000 0.465 19 T N 0.853 115.405 114.554 -0.004 0.000 2.879 19 T HA 0.550 4.904 4.350 0.007 0.000 0.290 19 T C -0.755 173.944 174.700 -0.001 0.000 0.993 19 T CA -0.711 61.387 62.100 -0.003 0.000 0.975 19 T CB 0.626 69.490 68.868 -0.006 0.000 0.981 19 T HN 0.184 nan 8.240 nan 0.000 0.439 20 V N 1.748 121.662 119.914 0.000 0.000 3.074 20 V HA 0.801 4.925 4.120 0.007 0.000 0.314 20 V C -1.034 175.057 176.094 -0.005 0.000 1.117 20 V CA -0.972 61.328 62.300 -0.000 0.000 1.014 20 V CB 2.280 34.106 31.823 0.006 0.000 1.057 20 V HN 0.732 nan 8.190 nan 0.000 0.438 21 D N 2.062 122.457 120.400 -0.009 0.000 2.168 21 D HA 0.639 5.283 4.640 0.007 0.000 0.246 21 D C 0.282 176.575 176.300 -0.013 0.000 1.050 21 D CA 0.165 54.157 54.000 -0.013 0.000 0.857 21 D CB 2.039 42.828 40.800 -0.019 0.000 1.169 21 D HN 1.079 nan 8.370 nan 0.000 0.453 22 T N -2.336 112.210 114.554 -0.013 0.000 0.000 22 T HA 0.275 4.629 4.350 0.007 0.000 0.000 22 T C 1.014 175.705 174.700 -0.015 0.000 0.000 22 T CA -0.684 61.408 62.100 -0.013 0.000 0.000 22 T CB 1.085 69.946 68.868 -0.011 0.000 0.000 22 T HN 0.022 nan 8.240 nan 0.000 0.000 23 V N 0.178 120.083 119.914 -0.015 0.000 2.548 23 V HA 0.137 4.261 4.120 0.007 0.000 0.249 23 V C 1.932 178.017 176.094 -0.014 0.000 1.055 23 V CA 1.370 63.660 62.300 -0.016 0.000 1.065 23 V CB -0.942 30.872 31.823 -0.015 0.000 0.681 23 V HN 0.769 nan 8.190 nan 0.000 0.462 24 L N -0.633 120.582 121.223 -0.013 0.000 2.416 24 L HA 0.343 4.687 4.340 0.007 0.000 0.216 24 L C 0.966 177.829 176.870 -0.012 0.000 1.098 24 L CA 0.428 55.261 54.840 -0.012 0.000 0.840 24 L CB 0.219 42.272 42.059 -0.011 0.000 0.981 24 L HN 0.338 nan 8.230 nan 0.000 0.462 25 E N 0.175 120.368 120.200 -0.012 0.000 2.343 25 E HA 0.341 4.695 4.350 0.007 0.000 0.278 25 E C -1.136 175.457 176.600 -0.012 0.000 0.910 25 E CA -0.621 55.772 56.400 -0.011 0.000 0.757 25 E CB 2.009 31.703 29.700 -0.011 0.000 1.218 25 E HN -0.074 nan 8.360 nan 0.000 0.435 26 K N 1.800 122.193 120.400 -0.011 0.000 2.168 26 K HA 0.326 4.650 4.320 0.007 0.000 0.239 26 K C -0.116 176.478 176.600 -0.010 0.000 0.999 26 K CA -0.786 55.494 56.287 -0.012 0.000 0.900 26 K CB 0.777 33.269 32.500 -0.013 0.000 1.111 26 K HN 0.672 nan 8.250 nan 0.000 0.452 27 N N 0.626 119.320 118.700 -0.010 0.000 2.699 27 N HA -0.184 4.560 4.740 0.007 0.000 0.256 27 N C -1.230 174.276 175.510 -0.007 0.000 0.993 27 N CA -0.228 52.817 53.050 -0.009 0.000 0.759 27 N CB -0.416 38.066 38.487 -0.009 0.000 0.906 27 N HN 0.138 nan 8.380 nan 0.000 0.541 28 V N 1.886 121.796 119.914 -0.007 0.000 2.385 28 V HA 0.139 4.263 4.120 0.007 0.000 0.269 28 V C 0.802 176.894 176.094 -0.004 0.000 1.043 28 V CA -0.238 62.059 62.300 -0.006 0.000 0.906 28 V CB 1.516 33.335 31.823 -0.006 0.000 0.995 28 V HN 0.165 nan 8.190 nan 0.000 0.467 29 T N 5.796 120.348 114.554 -0.004 0.000 2.834 29 T HA 0.413 4.767 4.350 0.007 0.000 0.298 29 T C 0.026 174.726 174.700 -0.001 0.000 0.966 29 T CA -0.103 61.994 62.100 -0.005 0.000 1.141 29 T CB 0.881 69.744 68.868 -0.008 0.000 0.905 29 T HN 0.696 nan 8.240 nan 0.000 0.535 30 V N 0.908 120.822 119.914 0.000 0.000 3.046 30 V HA 0.662 4.787 4.120 0.007 0.000 0.316 30 V C 1.187 177.280 176.094 -0.002 0.000 1.104 30 V CA -0.606 61.703 62.300 0.014 0.000 1.006 30 V CB 1.404 33.245 31.823 0.029 0.000 1.058 30 V HN 0.834 nan 8.190 nan 0.000 0.440 31 T N -1.358 113.212 114.554 0.027 0.000 2.985 31 T HA 0.159 4.514 4.350 0.007 0.000 0.266 31 T C 0.433 174.904 174.700 -0.383 0.000 1.076 31 T CA 1.328 63.381 62.100 -0.078 0.000 1.135 31 T CB -0.549 68.409 68.868 0.149 0.000 0.890 31 T HN 0.918 nan 8.240 nan 0.000 0.480 32 H N 0.137 119.242 119.070 0.059 0.000 3.038 32 H HA 0.645 5.205 4.556 0.007 0.000 0.362 32 H C -0.840 174.504 175.328 0.028 0.000 1.167 32 H CA -0.493 55.581 56.048 0.042 0.000 1.197 32 H CB 2.122 31.906 29.762 0.036 0.000 1.840 32 H HN 0.367 nan 8.280 nan 0.000 0.540 33 S N 0.624 116.402 115.700 0.131 0.000 2.625 33 S HA 0.754 5.228 4.470 0.007 0.000 0.271 33 S C -1.047 173.593 174.600 0.067 0.000 1.161 33 S CA -0.621 57.628 58.200 0.081 0.000 0.820 33 S CB 1.311 64.541 63.200 0.050 0.000 1.137 33 S HN 0.849 nan 8.310 nan 0.000 0.470 34 V N -0.673 119.272 119.914 0.052 0.000 2.823 34 V HA 0.785 4.909 4.120 0.007 0.000 0.312 34 V C -0.778 175.341 176.094 0.042 0.000 1.072 34 V CA -0.882 61.444 62.300 0.043 0.000 0.937 34 V CB 1.607 33.453 31.823 0.038 0.000 1.013 34 V HN 0.971 nan 8.190 nan 0.000 0.430 35 N N 2.313 121.037 118.700 0.039 0.000 2.472 35 N HA 0.477 5.221 4.740 0.007 0.000 0.277 35 N C 0.229 175.774 175.510 0.059 0.000 1.081 35 N CA -0.455 52.622 53.050 0.045 0.000 0.973 35 N CB 1.228 39.738 38.487 0.038 0.000 1.105 35 N HN 0.851 nan 8.380 nan 0.000 0.470 36 L N 1.813 123.089 121.223 0.088 0.000 2.664 36 L HA 0.295 4.639 4.340 0.007 0.000 0.233 36 L C -0.086 176.893 176.870 0.182 0.000 1.113 36 L CA -0.126 54.794 54.840 0.133 0.000 0.896 36 L CB 0.142 42.327 42.059 0.211 0.000 1.163 36 L HN 0.412 nan 8.230 nan 0.000 0.497 37 L N 0.704 122.010 121.223 0.139 0.000 2.298 37 L HA 0.390 4.734 4.340 0.007 0.000 0.284 37 L C -0.084 176.843 176.870 0.095 0.000 1.013 37 L CA -0.339 54.587 54.840 0.143 0.000 0.824 37 L CB 1.273 43.392 42.059 0.100 0.000 1.221 37 L HN -0.127 nan 8.230 nan 0.000 0.418 38 E N 2.590 122.848 120.200 0.096 0.000 2.217 38 E HA 0.173 4.528 4.350 0.007 0.000 0.279 38 E C -0.300 176.356 176.600 0.094 0.000 1.068 38 E CA 0.253 56.700 56.400 0.079 0.000 0.882 38 E CB 0.601 30.344 29.700 0.072 0.000 1.039 38 E HN 0.640 nan 8.360 nan 0.000 0.418 39 D N 1.557 122.003 120.400 0.077 0.000 2.513 39 D HA 0.064 4.709 4.640 0.007 0.000 0.222 39 D C -0.558 175.789 176.300 0.080 0.000 1.210 39 D CA -0.294 53.756 54.000 0.083 0.000 0.825 39 D CB -0.189 40.646 40.800 0.058 0.000 1.037 39 D HN 0.171 nan 8.370 nan 0.000 0.506 40 S N -0.676 115.065 115.700 0.070 0.000 2.595 40 S HA 0.730 5.204 4.470 0.007 0.000 0.281 40 S C -0.692 173.950 174.600 0.069 0.000 1.117 40 S CA -0.843 57.370 58.200 0.021 0.000 0.873 40 S CB 1.969 65.142 63.200 -0.045 0.000 1.108 40 S HN 0.442 nan 8.310 nan 0.000 0.477 41 H N -0.268 118.823 119.070 0.035 0.000 2.949 41 H HA 0.624 5.185 4.556 0.007 0.000 0.310 41 H C -0.232 175.101 175.328 0.008 0.000 1.405 41 H CA -1.001 55.064 56.048 0.029 0.000 1.253 41 H CB 0.344 30.138 29.762 0.054 0.000 1.932 41 H HN 0.694 nan 8.280 nan 0.000 0.602 45 K N 0.505 120.922 120.400 0.028 0.000 2.385 45 K HA 0.723 5.047 4.320 0.007 0.000 0.248 45 K C -0.852 175.764 176.600 0.027 0.000 0.955 45 K CA -0.802 55.466 56.287 -0.032 0.000 0.816 45 K CB 2.601 34.991 32.500 -0.182 0.000 1.250 45 K HN -0.027 nan 8.250 nan 0.000 0.434 46 L N 2.125 123.386 121.223 0.063 0.000 2.264 46 L HA 0.396 4.740 4.340 0.007 0.000 0.289 46 L C -0.305 176.645 176.870 0.134 0.000 1.044 46 L CA -0.760 54.140 54.840 0.100 0.000 0.807 46 L CB 0.759 42.881 42.059 0.105 0.000 1.192 46 L HN 0.699 nan 8.230 nan 0.000 0.425 47 c N 0.627 119.321 118.600 0.157 0.000 2.924 47 c HA 0.643 5.217 4.570 0.007 0.000 0.399 47 c C 0.703 174.907 174.090 0.190 0.000 1.795 47 c CA -0.496 55.916 56.329 0.138 0.000 1.685 47 c CB 1.971 44.534 42.510 0.088 0.000 2.218 47 c HN 0.820 nan 8.230 nan 0.000 0.474 48 S N 0.035 115.816 115.700 0.135 0.000 2.713 48 S HA 0.557 5.031 4.470 0.007 0.000 0.283 48 S C -0.425 174.258 174.600 0.139 0.000 1.161 48 S CA -0.302 57.983 58.200 0.142 0.000 0.999 48 S CB 0.817 64.063 63.200 0.077 0.000 1.039 48 S HN 0.443 nan 8.310 nan 0.000 0.548 49 L N 1.692 122.998 121.223 0.138 0.000 3.062 49 L HA 0.402 4.746 4.340 0.007 0.000 0.255 49 L C 1.415 178.315 176.870 0.050 0.000 1.274 49 L CA 0.737 55.626 54.840 0.080 0.000 1.047 49 L CB -0.669 41.442 42.059 0.087 0.000 1.402 49 L HN 1.117 nan 8.230 nan 0.000 0.550 50 G N -0.979 107.848 108.800 0.045 0.000 2.490 50 G HA2 -0.252 3.712 3.960 0.007 0.000 0.214 50 G HA3 -0.252 3.712 3.960 0.007 0.000 0.214 50 G C 0.375 175.296 174.900 0.036 0.000 1.151 50 G CA 0.063 45.183 45.100 0.032 0.000 0.684 50 G HN 0.071 nan 8.290 nan 0.000 0.518 51 I N 1.603 122.201 120.570 0.048 0.000 2.750 51 I HA 0.886 5.060 4.170 0.007 0.000 0.308 51 I C 0.884 177.035 176.117 0.057 0.000 1.016 51 I CA -0.706 60.621 61.300 0.044 0.000 1.098 51 I CB 1.325 39.346 38.000 0.035 0.000 1.279 51 I HN 1.231 nan 8.210 nan 0.000 0.454 52 A N 4.036 126.875 122.820 0.032 0.000 2.286 52 A HA 0.870 5.194 4.320 0.007 0.000 0.286 52 A C -2.673 174.862 177.584 -0.081 0.000 1.097 52 A CA -1.468 50.563 52.037 -0.010 0.000 0.821 52 A CB 0.048 19.032 19.000 -0.027 0.000 1.076 52 A HN 0.629 nan 8.150 nan 0.000 0.490 53 P HA 0.360 nan 4.420 nan 0.000 0.281 53 P C -0.753 176.274 177.300 -0.455 0.000 1.249 53 P CA -0.499 62.234 63.100 -0.612 0.000 0.810 53 P CB 0.595 31.602 31.700 -1.155 0.000 1.008 54 L N 2.604 123.470 121.223 -0.595 0.000 2.313 54 L HA 0.220 4.564 4.340 0.007 0.000 0.282 54 L C -0.212 176.244 176.870 -0.690 0.000 1.092 54 L CA 0.434 54.806 54.840 -0.781 0.000 0.831 54 L CB -0.093 41.054 42.059 -1.520 0.000 1.159 54 L HN 0.276 nan 8.230 nan 0.000 0.442 55 Q N 5.211 124.685 119.800 -0.542 0.000 2.290 55 Q HA 0.340 4.684 4.340 0.007 0.000 0.259 55 Q C 0.325 176.050 176.000 -0.458 0.000 0.941 55 Q CA -0.367 55.179 55.803 -0.428 0.000 0.912 55 Q CB 2.062 30.624 28.738 -0.293 0.000 1.244 55 Q HN 0.773 nan 8.270 nan 0.000 0.441 56 L N 1.339 122.310 121.223 -0.420 0.000 2.463 56 L HA 0.186 4.530 4.340 0.007 0.000 0.219 56 L C 1.283 178.012 176.870 -0.236 0.000 1.088 56 L CA 0.561 55.168 54.840 -0.387 0.000 0.849 56 L CB -0.300 41.529 42.059 -0.384 0.000 1.012 56 L HN 1.038 nan 8.230 nan 0.000 0.468 57 G N 2.461 111.145 108.800 -0.193 0.000 2.574 57 G HA2 -0.464 3.500 3.960 0.007 0.000 0.301 57 G HA3 -0.464 3.500 3.960 0.007 0.000 0.301 57 G C 0.812 175.653 174.900 -0.098 0.000 1.166 57 G CA 0.796 45.818 45.100 -0.130 0.000 0.971 57 G HN 0.472 nan 8.290 nan 0.000 0.542 58 K N 0.359 120.713 120.400 -0.077 0.000 2.486 58 K HA 0.401 4.726 4.320 0.007 0.000 0.194 58 K C 1.008 177.577 176.600 -0.051 0.000 1.033 58 K CA 1.076 57.331 56.287 -0.052 0.000 1.004 58 K CB -0.181 32.298 32.500 -0.034 0.000 0.798 58 K HN 0.551 nan 8.250 nan 0.000 0.495 59 c N 1.514 120.073 118.600 -0.068 0.000 2.423 59 c HA 0.477 5.052 4.570 0.007 0.000 0.378 59 c C -0.320 173.736 174.090 -0.057 0.000 1.244 59 c CA -0.931 55.370 56.329 -0.048 0.000 1.978 59 c CB 0.997 43.489 42.510 -0.031 0.000 2.252 59 c HN 0.729 nan 8.230 nan 0.000 0.526 60 N N -1.057 117.634 118.700 -0.016 0.000 2.577 60 N HA 0.446 5.191 4.740 0.007 0.000 0.285 60 N C 0.258 175.808 175.510 0.067 0.000 1.309 60 N CA -0.842 52.203 53.050 -0.008 0.000 0.798 60 N CB 0.084 38.580 38.487 0.016 0.000 1.463 60 N HN 0.168 nan 8.380 nan 0.000 0.518 61 V N -0.209 119.750 119.914 0.075 0.000 2.278 61 V HA -0.312 3.812 4.120 0.007 0.000 0.251 61 V C 2.427 178.620 176.094 0.165 0.000 1.062 61 V CA 2.805 65.220 62.300 0.191 0.000 1.038 61 V CB -1.540 30.298 31.823 0.026 0.000 0.646 61 V HN 0.864 nan 8.190 nan 0.000 0.447 62 A N 0.510 123.397 122.820 0.112 0.000 1.865 62 A HA -0.131 4.193 4.320 0.007 0.000 0.217 62 A C 2.466 180.045 177.584 -0.009 0.000 1.191 62 A CA 2.181 54.199 52.037 -0.032 0.000 0.623 62 A CB -1.407 17.387 19.000 -0.343 0.000 0.826 62 A HN 0.559 nan 8.150 nan 0.000 0.444 63 G N -1.651 107.157 108.800 0.014 0.000 2.422 63 G HA2 -0.266 3.698 3.960 0.007 0.000 0.218 63 G HA3 -0.266 3.698 3.960 0.007 0.000 0.218 63 G C 1.358 176.314 174.900 0.094 0.000 1.146 63 G CA 1.223 46.347 45.100 0.040 0.000 0.769 63 G HN 0.732 nan 8.290 nan 0.000 0.547 64 W N 1.374 122.624 121.300 -0.085 0.000 2.380 64 W HA 0.032 4.696 4.660 0.006 0.000 0.317 64 W C 2.257 178.752 176.519 -0.040 0.000 1.196 64 W CA 1.237 58.524 57.345 -0.097 0.000 1.307 64 W CB -0.767 28.584 29.460 -0.183 0.000 1.157 64 W HN 0.114 nan 8.180 nan 0.000 0.483 65 L N 0.418 121.349 121.223 -0.487 0.000 2.012 65 L HA -0.262 4.082 4.340 0.007 0.000 0.210 65 L C 2.626 179.423 176.870 -0.121 0.000 1.073 65 L CA 1.636 56.123 54.840 -0.589 0.000 0.748 65 L CB -1.125 40.662 42.059 -0.453 0.000 0.891 65 L HN 0.098 nan 8.230 nan 0.000 0.431 66 L N -0.574 120.573 121.223 -0.125 0.000 2.156 66 L HA 0.007 4.351 4.340 0.007 0.000 0.208 66 L C 1.269 178.118 176.870 -0.035 0.000 1.095 66 L CA 0.781 55.505 54.840 -0.192 0.000 0.770 66 L CB -0.529 41.181 42.059 -0.582 0.000 0.914 66 L HN 0.535 nan 8.230 nan 0.000 0.439 67 G N 0.960 109.777 108.800 0.029 0.000 2.270 67 G HA2 -0.250 3.714 3.960 0.007 0.000 0.224 67 G HA3 -0.250 3.714 3.960 0.007 0.000 0.224 67 G C 0.012 174.983 174.900 0.118 0.000 1.079 67 G CA -0.146 44.992 45.100 0.063 0.000 0.807 67 G HN 0.343 nan 8.290 nan 0.000 0.492 68 N N 0.422 119.208 118.700 0.143 0.000 2.293 68 N HA 0.052 4.796 4.740 0.007 0.000 0.253 68 N C -0.552 174.903 175.510 -0.091 0.000 1.248 68 N CA -0.331 52.752 53.050 0.054 0.000 0.845 68 N CB 0.970 39.481 38.487 0.041 0.000 1.073 68 N HN 0.114 nan 8.380 nan 0.000 0.464 69 P HA -0.062 nan 4.420 nan 0.000 0.225 69 P C 0.516 177.441 177.300 -0.625 0.000 1.148 69 P CA 0.977 63.865 63.100 -0.352 0.000 0.779 69 P CB 0.315 31.848 31.700 -0.278 0.000 0.780 70 E N -1.574 118.410 120.200 -0.360 0.000 2.489 70 E HA -0.012 4.342 4.350 0.007 0.000 0.193 70 E C 0.488 176.982 176.600 -0.177 0.000 1.057 70 E CA 0.381 56.612 56.400 -0.282 0.000 0.866 70 E CB -0.807 28.828 29.700 -0.108 0.000 0.916 70 E HN 0.164 nan 8.360 nan 0.000 0.500 71 c N 0.743 119.252 118.600 -0.152 0.000 2.884 71 c HA 0.243 4.817 4.570 0.007 0.000 0.287 71 c C 1.241 175.298 174.090 -0.056 0.000 1.310 71 c CA -0.785 55.505 56.329 -0.065 0.000 1.725 71 c CB -0.532 41.982 42.510 0.006 0.000 2.060 71 c HN 0.296 nan 8.230 nan 0.000 0.618 72 D N 2.028 122.360 120.400 -0.113 0.000 2.104 72 D HA -0.069 4.575 4.640 0.007 0.000 0.194 72 D C 1.114 177.406 176.300 -0.014 0.000 0.994 72 D CA 1.146 55.109 54.000 -0.062 0.000 0.830 72 D CB -0.170 40.593 40.800 -0.061 0.000 0.959 72 D HN 0.443 nan 8.370 nan 0.000 0.452 73 L N 0.930 122.150 121.223 -0.004 0.000 2.650 73 L HA 0.133 4.478 4.340 0.007 0.000 0.239 73 L C 0.817 177.675 176.870 -0.021 0.000 1.412 73 L CA -0.134 54.710 54.840 0.006 0.000 1.219 73 L CB -0.071 42.004 42.059 0.026 0.000 1.534 73 L HN 0.027 nan 8.230 nan 0.000 0.430 74 L N -0.087 121.122 121.223 -0.022 0.000 3.202 74 L HA 0.329 4.673 4.340 0.007 0.000 0.166 74 L C 0.369 177.217 176.870 -0.037 0.000 1.204 74 L CA 0.064 54.872 54.840 -0.053 0.000 0.894 74 L CB 0.162 42.185 42.059 -0.060 0.000 1.719 74 L HN 0.028 nan 8.230 nan 0.000 0.562 75 L N 2.330 123.571 121.223 0.031 0.000 4.053 75 L HA -0.211 4.133 4.340 0.007 0.000 0.479 75 L C -0.139 176.762 176.870 0.051 0.000 0.886 75 L CA 0.997 55.896 54.840 0.099 0.000 0.766 75 L CB -1.058 41.068 42.059 0.111 0.000 1.153 75 L HN 0.742 nan 8.230 nan 0.000 0.861 76 T N -1.719 112.841 114.554 0.011 0.000 3.262 76 T HA 0.427 4.781 4.350 0.007 0.000 0.300 76 T C 0.537 175.262 174.700 0.042 0.000 0.959 76 T CA 0.126 62.220 62.100 -0.011 0.000 0.936 76 T CB 0.507 69.314 68.868 -0.102 0.000 1.169 76 T HN 0.583 nan 8.240 nan 0.000 0.532 77 A N 2.050 124.961 122.820 0.151 0.000 2.524 77 A HA 0.545 4.869 4.320 0.007 0.000 0.250 77 A C 1.142 178.975 177.584 0.414 0.000 1.078 77 A CA 0.109 52.367 52.037 0.369 0.000 0.761 77 A CB -0.049 19.370 19.000 0.700 0.000 1.012 77 A HN 0.437 nan 8.150 nan 0.000 0.500 78 N N 0.379 119.313 118.700 0.390 0.000 2.802 78 N HA 0.097 4.841 4.740 0.007 0.000 0.254 78 N C -0.147 175.474 175.510 0.185 0.000 1.012 78 N CA 1.053 54.266 53.050 0.271 0.000 0.986 78 N CB 0.791 39.374 38.487 0.160 0.000 1.711 78 N HN 0.892 nan 8.380 nan 0.000 0.581 79 S N -1.119 114.671 115.700 0.149 0.000 2.543 79 S HA 0.614 5.088 4.470 0.007 0.000 0.274 79 S C -2.247 172.388 174.600 0.058 0.000 1.149 79 S CA -0.534 57.604 58.200 -0.102 0.000 0.866 79 S CB -0.117 63.029 63.200 -0.090 0.000 1.111 79 S HN 0.387 nan 8.310 nan 0.000 0.457 80 W N 1.612 122.867 121.300 -0.076 0.000 3.137 80 W HA 0.680 5.343 4.660 0.006 0.000 0.324 80 W C 0.280 176.753 176.519 -0.076 0.000 1.253 80 W CA -0.273 56.998 57.345 -0.124 0.000 1.183 80 W CB 0.509 29.831 29.460 -0.230 0.000 1.424 80 W HN 0.636 nan 8.180 nan 0.000 0.566 81 S N -0.291 115.527 115.700 0.197 0.000 2.492 81 S HA 0.330 4.804 4.470 0.007 0.000 0.218 81 S C -0.202 174.620 174.600 0.370 0.000 1.016 81 S CA 0.742 59.067 58.200 0.209 0.000 0.916 81 S CB -0.427 62.916 63.200 0.238 0.000 0.791 81 S HN 0.919 nan 8.310 nan 0.000 0.513 82 Y N -1.587 118.814 120.300 0.169 0.000 2.702 82 Y HA 0.702 5.256 4.550 0.007 0.000 0.336 82 Y C -1.405 174.474 175.900 -0.036 0.000 1.203 82 Y CA -1.713 56.436 58.100 0.082 0.000 1.072 82 Y CB 0.571 39.025 38.460 -0.010 0.000 1.327 82 Y HN -0.092 nan 8.280 nan 0.000 0.456 83 I N 2.056 122.576 120.570 -0.083 0.000 2.437 83 I HA 0.610 4.785 4.170 0.007 0.000 0.298 83 I C -0.273 175.698 176.117 -0.245 0.000 0.984 83 I CA -0.816 60.268 61.300 -0.359 0.000 1.214 83 I CB 1.127 38.908 38.000 -0.364 0.000 1.365 83 I HN 0.577 nan 8.210 nan 0.000 0.469 84 I N 3.280 123.641 120.570 -0.348 0.000 2.362 84 I HA 0.475 4.649 4.170 0.007 0.000 0.289 84 I C 0.100 176.083 176.117 -0.223 0.000 0.994 84 I CA -0.873 60.297 61.300 -0.217 0.000 1.158 84 I CB 0.932 38.803 38.000 -0.215 0.000 1.315 84 I HN 0.814 nan 8.210 nan 0.000 0.451 85 E N 2.191 122.297 120.200 -0.158 0.000 2.195 85 E HA 0.603 4.957 4.350 0.007 0.000 0.271 85 E C -0.139 176.400 176.600 -0.102 0.000 0.923 85 E CA -0.516 55.799 56.400 -0.141 0.000 0.790 85 E CB 2.237 31.863 29.700 -0.123 0.000 1.155 85 E HN 0.871 nan 8.360 nan 0.000 0.402 86 T N -1.731 112.769 114.554 -0.090 0.000 2.910 86 T HA 0.170 4.524 4.350 0.007 0.000 0.279 86 T C 1.164 175.836 174.700 -0.047 0.000 0.989 86 T CA -0.380 61.681 62.100 -0.064 0.000 0.968 86 T CB 1.315 70.147 68.868 -0.060 0.000 1.135 86 T HN 0.377 nan 8.240 nan 0.000 0.562 87 S N 0.002 115.683 115.700 -0.032 0.000 2.555 87 S HA -0.015 4.459 4.470 0.007 0.000 0.230 87 S C 0.910 175.497 174.600 -0.021 0.000 0.978 87 S CA 0.082 58.269 58.200 -0.022 0.000 0.934 87 S CB -0.634 62.559 63.200 -0.011 0.000 0.766 87 S HN 0.669 nan 8.310 nan 0.000 0.533 88 N N 1.542 120.225 118.700 -0.028 0.000 2.327 88 N HA 0.244 4.988 4.740 0.007 0.000 0.231 88 N C -0.734 174.757 175.510 -0.032 0.000 1.130 88 N CA 0.014 53.049 53.050 -0.026 0.000 0.845 88 N CB 0.529 39.000 38.487 -0.026 0.000 1.073 88 N HN 0.232 nan 8.380 nan 0.000 0.496 89 S N 1.017 116.696 115.700 -0.036 0.000 3.548 89 S HA 0.080 4.554 4.470 0.007 0.000 0.195 89 S C 1.170 175.754 174.600 -0.026 0.000 1.432 89 S CA -0.497 57.678 58.200 -0.042 0.000 1.087 89 S CB 0.144 63.310 63.200 -0.057 0.000 1.337 89 S HN 0.334 nan 8.310 nan 0.000 0.505 90 E N 0.398 120.587 120.200 -0.019 0.000 2.290 90 E HA 0.071 4.425 4.350 0.007 0.000 0.197 90 E C -0.289 176.305 176.600 -0.010 0.000 0.948 90 E CA -0.008 56.385 56.400 -0.011 0.000 0.895 90 E CB -0.190 29.506 29.700 -0.007 0.000 0.865 90 E HN 0.321 nan 8.360 nan 0.000 0.486 91 N N 2.078 120.771 118.700 -0.012 0.000 2.406 91 N HA 0.090 4.834 4.740 0.007 0.000 0.269 91 N C 0.098 175.605 175.510 -0.005 0.000 1.210 91 N CA 0.583 53.627 53.050 -0.010 0.000 0.966 91 N CB 1.236 39.712 38.487 -0.018 0.000 1.293 91 N HN 0.330 nan 8.380 nan 0.000 0.491 92 G N 0.830 109.628 108.800 -0.004 0.000 2.581 92 G HA2 0.001 3.966 3.960 0.007 0.000 0.194 92 G HA3 0.001 3.966 3.960 0.007 0.000 0.194 92 G C -0.182 174.716 174.900 -0.003 0.000 1.814 92 G CA 0.000 45.093 45.100 -0.013 0.000 0.745 92 G HN 0.309 nan 8.290 nan 0.000 0.802 93 T N 1.559 116.078 114.554 -0.059 0.000 2.775 93 T HA 0.285 4.639 4.350 0.007 0.000 0.287 93 T C 1.483 176.235 174.700 0.087 0.000 0.909 93 T CA 0.199 62.278 62.100 -0.035 0.000 1.081 93 T CB -0.069 68.709 68.868 -0.150 0.000 0.891 93 T HN 0.551 nan 8.240 nan 0.000 0.544 94 c N 3.281 121.972 118.600 0.152 0.000 2.507 94 c HA 0.263 4.837 4.570 0.007 0.000 0.280 94 c C 1.178 175.334 174.090 0.111 0.000 1.345 94 c CA -0.695 55.668 56.329 0.057 0.000 1.736 94 c CB -1.233 41.241 42.510 -0.061 0.000 2.060 94 c HN 0.726 nan 8.230 nan 0.000 0.498 95 Y N 4.990 125.358 120.300 0.113 0.000 2.393 95 Y HA 0.392 4.946 4.550 0.007 0.000 0.338 95 Y C -1.931 174.103 175.900 0.224 0.000 1.029 95 Y CA -2.481 55.724 58.100 0.175 0.000 1.239 95 Y CB 0.547 39.139 38.460 0.221 0.000 1.170 95 Y HN 0.212 nan 8.280 nan 0.000 0.515 96 P HA 0.263 nan 4.420 nan 0.000 0.266 96 P C -0.143 177.299 177.300 0.237 0.000 1.195 96 P CA 0.500 63.657 63.100 0.095 0.000 0.768 96 P CB 1.119 32.795 31.700 -0.040 0.000 0.838 97 G N 1.054 109.982 108.800 0.214 0.000 2.341 97 G HA2 0.137 4.101 3.960 0.007 0.000 0.293 97 G HA3 0.137 4.101 3.960 0.007 0.000 0.293 97 G C -1.998 173.013 174.900 0.186 0.000 1.298 97 G CA -0.650 44.571 45.100 0.201 0.000 0.868 97 G HN 0.551 nan 8.290 nan 0.000 0.540 98 E N -0.418 119.855 120.200 0.121 0.000 2.151 98 E HA 0.550 4.904 4.350 0.007 0.000 0.275 98 E C -1.223 175.451 176.600 0.124 0.000 0.936 98 E CA -0.820 55.642 56.400 0.103 0.000 0.777 98 E CB 1.263 30.995 29.700 0.053 0.000 1.108 98 E HN 0.361 nan 8.360 nan 0.000 0.401 99 F N 5.812 125.747 119.950 -0.025 0.000 2.375 99 F HA 0.264 4.796 4.527 0.007 0.000 0.362 99 F C -0.264 175.533 175.800 -0.005 0.000 1.129 99 F CA -0.786 57.166 58.000 -0.080 0.000 1.154 99 F CB 0.429 39.192 39.000 -0.396 0.000 1.205 99 F HN 0.258 nan 8.300 nan 0.000 0.513 100 I N 4.713 125.416 120.570 0.223 0.000 2.496 100 I HA 0.001 4.175 4.170 0.007 0.000 0.285 100 I C 0.229 176.654 176.117 0.513 0.000 1.080 100 I CA -0.637 60.796 61.300 0.221 0.000 1.404 100 I CB 0.536 38.522 38.000 -0.022 0.000 1.403 100 I HN 0.708 nan 8.210 nan 0.000 0.539 101 D N 2.770 123.418 120.400 0.414 0.000 2.708 101 D HA -0.257 4.387 4.640 0.007 0.000 0.236 101 D C 0.504 177.152 176.300 0.581 0.000 1.146 101 D CA 0.892 55.177 54.000 0.475 0.000 0.662 101 D CB -0.850 40.228 40.800 0.464 0.000 1.059 101 D HN 0.776 nan 8.370 nan 0.000 0.428 102 Y N 0.849 121.279 120.300 0.217 0.000 2.133 102 Y HA -0.134 4.420 4.550 0.007 0.000 0.287 102 Y C 2.024 177.834 175.900 -0.150 0.000 1.134 102 Y CA 2.158 60.175 58.100 -0.138 0.000 1.133 102 Y CB 0.016 38.298 38.460 -0.296 0.000 0.987 102 Y HN -0.019 nan 8.280 nan 0.000 0.502 103 E N 0.256 120.376 120.200 -0.132 0.000 2.160 103 E HA -0.175 4.179 4.350 0.007 0.000 0.195 103 E C 2.082 178.603 176.600 -0.132 0.000 0.991 103 E CA 1.439 57.706 56.400 -0.222 0.000 0.810 103 E CB -0.192 29.459 29.700 -0.082 0.000 0.742 103 E HN 0.446 nan 8.360 nan 0.000 0.466 104 E N 0.109 120.323 120.200 0.023 0.000 2.047 104 E HA -0.145 4.210 4.350 0.007 0.000 0.191 104 E C 2.083 178.699 176.600 0.027 0.000 0.987 104 E CA 0.594 57.057 56.400 0.106 0.000 0.799 104 E CB -0.257 29.614 29.700 0.284 0.000 0.752 104 E HN 0.195 nan 8.360 nan 0.000 0.449 105 L N 1.460 122.627 121.223 -0.093 0.000 2.046 105 L HA -0.143 4.201 4.340 0.007 0.000 0.208 105 L C 2.280 178.932 176.870 -0.362 0.000 1.077 105 L CA 1.644 56.188 54.840 -0.492 0.000 0.747 105 L CB -0.317 41.161 42.059 -0.968 0.000 0.896 105 L HN -0.063 nan 8.230 nan 0.000 0.432 106 R N -0.431 119.830 120.500 -0.398 0.000 2.103 106 R HA -0.249 4.095 4.340 0.007 0.000 0.242 106 R C 2.246 178.438 176.300 -0.180 0.000 1.142 106 R CA 1.809 57.703 56.100 -0.344 0.000 0.960 106 R CB -0.419 29.581 30.300 -0.501 0.000 0.858 106 R HN 0.499 nan 8.270 nan 0.000 0.439 107 E N 0.844 120.962 120.200 -0.138 0.000 2.106 107 E HA -0.187 4.167 4.350 0.007 0.000 0.192 107 E C 1.649 178.235 176.600 -0.023 0.000 0.984 107 E CA 1.298 57.661 56.400 -0.062 0.000 0.806 107 E CB 0.176 29.855 29.700 -0.034 0.000 0.750 107 E HN 0.344 nan 8.360 nan 0.000 0.458 108 Q N -0.827 118.957 119.800 -0.026 0.000 2.432 108 Q HA 0.022 4.366 4.340 0.007 0.000 0.205 108 Q C 0.859 176.870 176.000 0.019 0.000 0.945 108 Q CA 0.171 55.981 55.803 0.012 0.000 0.924 108 Q CB 0.406 29.170 28.738 0.043 0.000 1.016 108 Q HN 0.220 nan 8.270 nan 0.000 0.503 109 L N -0.257 120.972 121.223 0.011 0.000 2.693 109 L HA 0.091 4.436 4.340 0.007 0.000 0.235 109 L C 1.771 178.780 176.870 0.232 0.000 1.127 109 L CA 0.624 55.526 54.840 0.104 0.000 0.914 109 L CB 0.330 42.424 42.059 0.058 0.000 1.193 109 L HN 0.072 nan 8.230 nan 0.000 0.502 110 S N -2.795 112.988 115.700 0.138 0.000 2.447 110 S HA 0.031 4.505 4.470 0.007 0.000 0.233 110 S C 1.068 175.838 174.600 0.283 0.000 1.006 110 S CA 0.532 58.836 58.200 0.174 0.000 0.957 110 S CB -0.142 63.100 63.200 0.069 0.000 0.773 110 S HN 0.283 nan 8.310 nan 0.000 0.507 111 S N 0.216 115.996 115.700 0.134 0.000 2.776 111 S HA 0.628 5.102 4.470 0.007 0.000 0.284 111 S C -1.197 173.238 174.600 -0.274 0.000 1.160 111 S CA -0.585 57.589 58.200 -0.044 0.000 1.051 111 S CB 1.393 64.596 63.200 0.004 0.000 1.037 111 S HN 0.181 nan 8.310 nan 0.000 0.485 112 V N 4.453 123.904 119.914 -0.772 0.000 2.680 112 V HA 0.539 4.663 4.120 0.007 0.000 0.309 112 V C 0.925 176.645 176.094 -0.623 0.000 1.052 112 V CA -0.303 61.586 62.300 -0.684 0.000 0.908 112 V CB 2.205 33.517 31.823 -0.851 0.000 1.001 112 V HN 0.987 nan 8.190 nan 0.000 0.431 113 S N 1.183 116.699 115.700 -0.307 0.000 2.524 113 S HA 0.255 4.730 4.470 0.007 0.000 0.215 113 S C 0.482 175.010 174.600 -0.120 0.000 0.986 113 S CA 0.300 58.383 58.200 -0.193 0.000 0.911 113 S CB 0.409 63.545 63.200 -0.105 0.000 0.805 113 S HN 0.886 nan 8.310 nan 0.000 0.501 114 S N -0.079 115.566 115.700 -0.093 0.000 2.548 114 S HA 0.677 5.151 4.470 0.007 0.000 0.278 114 S C -2.050 172.628 174.600 0.130 0.000 1.150 114 S CA -0.680 57.529 58.200 0.016 0.000 0.907 114 S CB 1.265 64.481 63.200 0.026 0.000 1.108 114 S HN 0.468 nan 8.310 nan 0.000 0.459 115 F N 4.088 124.050 119.950 0.020 0.000 2.991 115 F HA 0.458 4.989 4.527 0.007 0.000 0.355 115 F C -1.209 174.730 175.800 0.232 0.000 1.262 115 F CA -0.243 57.837 58.000 0.134 0.000 1.127 115 F CB 1.181 40.274 39.000 0.155 0.000 1.447 115 F HN 0.745 nan 8.300 nan 0.000 0.584 116 E N 5.012 125.165 120.200 -0.078 0.000 2.246 116 E HA 0.333 4.687 4.350 0.007 0.000 0.266 116 E C -1.660 174.941 176.600 0.001 0.000 0.880 116 E CA -1.227 55.195 56.400 0.036 0.000 0.762 116 E CB 2.449 32.201 29.700 0.086 0.000 1.180 116 E HN 0.532 nan 8.360 nan 0.000 0.416 117 K N 3.832 124.261 120.400 0.048 0.000 2.249 117 K HA 0.359 4.683 4.320 0.007 0.000 0.280 117 K C -1.167 175.464 176.600 0.052 0.000 1.033 117 K CA -0.456 55.778 56.287 -0.089 0.000 0.946 117 K CB 0.460 32.893 32.500 -0.112 0.000 1.005 117 K HN 0.546 nan 8.250 nan 0.000 0.469 118 F N -0.033 119.825 119.950 -0.153 0.000 2.626 118 F HA 0.349 4.880 4.527 0.007 0.000 0.311 118 F C -0.891 174.830 175.800 -0.131 0.000 1.088 118 F CA -1.177 56.781 58.000 -0.070 0.000 0.949 118 F CB 1.277 40.219 39.000 -0.096 0.000 1.322 118 F HN 0.477 nan 8.300 nan 0.000 0.461 119 E N 2.311 122.441 120.200 -0.117 0.000 1.932 119 E HA 0.185 4.539 4.350 0.007 0.000 0.275 119 E C 0.690 177.079 176.600 -0.351 0.000 1.159 119 E CA -0.334 55.725 56.400 -0.570 0.000 0.905 119 E CB 0.928 30.385 29.700 -0.405 0.000 1.059 119 E HN 0.731 nan 8.360 nan 0.000 0.400 120 I N 5.032 125.193 120.570 -0.682 0.000 2.163 120 I HA -0.058 4.116 4.170 0.007 0.000 0.240 120 I C 0.296 176.051 176.117 -0.604 0.000 1.081 120 I CA 1.364 62.209 61.300 -0.758 0.000 1.353 120 I CB -0.220 37.083 38.000 -1.162 0.000 1.054 120 I HN 0.469 nan 8.210 nan 0.000 0.407 121 F N 1.791 121.644 119.950 -0.162 0.000 2.513 121 F HA 0.482 5.013 4.527 0.007 0.000 0.358 121 F C -2.469 173.278 175.800 -0.088 0.000 1.118 121 F CA -2.387 55.530 58.000 -0.138 0.000 1.037 121 F CB 1.152 40.098 39.000 -0.090 0.000 1.276 121 F HN 0.030 nan 8.300 nan 0.000 0.446 122 P HA -0.019 nan 4.420 nan 0.000 0.263 122 P C 0.711 177.947 177.300 -0.107 0.000 1.195 122 P CA 0.069 63.208 63.100 0.065 0.000 0.762 122 P CB 0.984 32.699 31.700 0.025 0.000 0.799 123 K N 4.442 124.692 120.400 -0.251 0.000 2.059 123 K HA -0.278 4.046 4.320 0.007 0.000 0.212 123 K C 1.724 178.207 176.600 -0.196 0.000 1.050 123 K CA 2.089 58.088 56.287 -0.479 0.000 0.927 123 K CB -0.590 31.333 32.500 -0.962 0.000 0.714 123 K HN 0.430 nan 8.250 nan 0.000 0.447 124 A N 0.809 123.569 122.820 -0.100 0.000 1.829 124 A HA -0.221 4.103 4.320 0.007 0.000 0.216 124 A C 2.243 179.770 177.584 -0.096 0.000 1.207 124 A CA 2.778 54.779 52.037 -0.061 0.000 0.622 124 A CB -1.223 17.772 19.000 -0.008 0.000 0.846 124 A HN 0.612 nan 8.150 nan 0.000 0.447 125 S N -0.459 115.170 115.700 -0.118 0.000 2.461 125 S HA -0.058 4.417 4.470 0.007 0.000 0.228 125 S C 1.830 176.273 174.600 -0.261 0.000 1.005 125 S CA 1.337 59.452 58.200 -0.142 0.000 0.942 125 S CB -0.507 62.633 63.200 -0.100 0.000 0.776 125 S HN 0.715 nan 8.310 nan 0.000 0.514 126 S N -0.063 115.350 115.700 -0.477 0.000 2.446 126 S HA 0.139 4.613 4.470 0.007 0.000 0.225 126 S C 0.141 174.151 174.600 -0.983 0.000 1.016 126 S CA -0.385 57.289 58.200 -0.876 0.000 0.943 126 S CB -0.686 61.744 63.200 -1.284 0.000 0.786 126 S HN 0.805 nan 8.310 nan 0.000 0.508 127 W N 3.146 124.357 121.300 -0.148 0.000 1.993 127 W HA 0.510 5.174 4.660 0.007 0.000 0.288 127 W C -3.001 173.487 176.519 -0.053 0.000 0.844 127 W CA -2.423 54.840 57.345 -0.136 0.000 2.039 127 W CB -0.108 29.224 29.460 -0.212 0.000 2.270 127 W HN 0.060 nan 8.180 nan 0.000 0.389 128 P HA 0.114 nan 4.420 nan 0.000 0.274 128 P C 0.535 177.890 177.300 0.092 0.000 1.246 128 P CA 0.173 63.306 63.100 0.054 0.000 0.795 128 P CB 0.648 32.347 31.700 -0.002 0.000 1.006 129 N N -2.310 116.363 118.700 -0.045 0.000 2.936 129 N HA -0.154 4.590 4.740 0.007 0.000 0.236 129 N C -0.017 175.145 175.510 -0.579 0.000 0.930 129 N CA 1.260 54.163 53.050 -0.246 0.000 0.966 129 N CB -1.286 37.055 38.487 -0.243 0.000 1.090 129 N HN 0.676 nan 8.380 nan 0.000 0.592 130 H N -0.751 118.243 119.070 -0.127 0.000 2.959 130 H HA 0.460 5.021 4.556 0.007 0.000 0.296 130 H C 0.270 175.511 175.328 -0.144 0.000 1.421 130 H CA -0.532 55.392 56.048 -0.205 0.000 1.206 130 H CB 1.510 31.083 29.762 -0.315 0.000 1.891 130 H HN -0.066 nan 8.280 nan 0.000 0.573 131 E N 0.103 120.290 120.200 -0.022 0.000 3.232 131 E HA 0.335 4.689 4.350 0.007 0.000 0.248 131 E C -0.554 175.986 176.600 -0.099 0.000 1.048 131 E CA -0.421 55.931 56.400 -0.080 0.000 1.204 131 E CB 0.940 30.566 29.700 -0.122 0.000 1.535 131 E HN 0.596 nan 8.360 nan 0.000 0.567 132 T N -0.168 114.305 114.554 -0.136 0.000 4.724 132 T HA 0.166 4.520 4.350 0.007 0.000 0.152 132 T C -1.403 173.215 174.700 -0.137 0.000 0.594 132 T CA -0.158 61.858 62.100 -0.139 0.000 0.858 132 T CB -0.931 67.873 68.868 -0.107 0.000 1.007 132 T HN 0.426 nan 8.240 nan 0.000 0.434 133 K N 0.255 120.539 120.400 -0.193 0.000 2.644 133 K HA 0.359 4.683 4.320 0.007 0.000 0.198 133 K C 0.933 177.360 176.600 -0.287 0.000 1.113 133 K CA -0.428 55.746 56.287 -0.189 0.000 1.073 133 K CB 1.198 33.586 32.500 -0.187 0.000 0.811 133 K HN 0.320 nan 8.250 nan 0.000 0.508 134 G N 2.199 110.795 108.800 -0.340 0.000 2.821 134 G HA2 0.329 4.293 3.960 0.007 0.000 0.289 134 G HA3 0.329 4.293 3.960 0.007 0.000 0.289 134 G C 0.205 174.960 174.900 -0.242 0.000 0.771 134 G CA -0.148 44.645 45.100 -0.511 0.000 1.908 134 G HN 0.106 nan 8.290 nan 0.000 0.539 135 V N -0.394 119.435 119.914 -0.142 0.000 3.158 135 V HA 0.998 5.122 4.120 0.007 0.000 0.311 135 V C -0.374 175.834 176.094 0.189 0.000 1.181 135 V CA -0.822 61.554 62.300 0.126 0.000 1.054 135 V CB 1.960 33.849 31.823 0.109 0.000 1.085 135 V HN 0.503 nan 8.190 nan 0.000 0.446 136 T N -0.347 114.386 114.554 0.299 0.000 3.012 136 T HA 0.647 5.001 4.350 0.007 0.000 0.330 136 T C 0.626 175.460 174.700 0.223 0.000 1.321 136 T CA 0.326 62.619 62.100 0.322 0.000 1.067 136 T CB 1.646 70.871 68.868 0.595 0.000 1.235 136 T HN 1.771 nan 8.240 nan 0.000 0.479 137 A N 2.537 125.455 122.820 0.164 0.000 2.121 137 A HA 0.335 4.659 4.320 0.007 0.000 0.218 137 A C 2.383 180.027 177.584 0.101 0.000 1.154 137 A CA 1.906 54.010 52.037 0.111 0.000 0.679 137 A CB -0.888 18.160 19.000 0.080 0.000 0.795 137 A HN 1.212 nan 8.150 nan 0.000 0.458 138 A N -1.562 121.333 122.820 0.126 0.000 1.930 138 A HA -0.037 4.287 4.320 0.007 0.000 0.217 138 A C 1.257 178.873 177.584 0.054 0.000 1.175 138 A CA 1.298 53.380 52.037 0.075 0.000 0.627 138 A CB -0.594 18.439 19.000 0.056 0.000 0.815 138 A HN 0.526 nan 8.150 nan 0.000 0.443 139 c N 1.914 120.558 118.600 0.073 0.000 2.503 139 c HA 0.542 5.116 4.570 0.007 0.000 0.356 139 c C 0.540 174.650 174.090 0.033 0.000 1.168 139 c CA -0.702 55.604 56.329 -0.037 0.000 1.655 139 c CB -1.591 40.786 42.510 -0.222 0.000 1.660 139 c HN 0.497 nan 8.230 nan 0.000 0.484 140 S N 0.909 116.646 115.700 0.062 0.000 2.509 140 S HA 0.707 5.181 4.470 0.007 0.000 0.297 140 S C -1.133 173.590 174.600 0.205 0.000 1.118 140 S CA -0.534 57.738 58.200 0.120 0.000 1.074 140 S CB 1.725 64.987 63.200 0.104 0.000 1.038 140 S HN 0.482 nan 8.310 nan 0.000 0.498 141 Y N 1.277 121.597 120.300 0.034 0.000 2.376 141 Y HA 0.434 4.988 4.550 0.007 0.000 0.340 141 Y C 0.433 176.350 175.900 0.027 0.000 0.965 141 Y CA -1.452 56.665 58.100 0.028 0.000 1.078 141 Y CB 1.267 39.747 38.460 0.034 0.000 1.193 141 Y HN 1.004 nan 8.280 nan 0.000 0.452 142 S N 3.450 119.075 115.700 -0.126 0.000 3.559 142 S HA -0.188 4.286 4.470 0.007 0.000 0.369 142 S C 1.193 175.761 174.600 -0.053 0.000 0.987 142 S CA 1.542 59.626 58.200 -0.193 0.000 1.187 142 S CB -1.578 61.415 63.200 -0.345 0.000 0.914 142 S HN 1.794 nan 8.310 nan 0.000 0.480 143 G N -0.551 108.258 108.800 0.015 0.000 2.363 143 G HA2 -0.106 3.858 3.960 0.007 0.000 0.238 143 G HA3 -0.106 3.858 3.960 0.007 0.000 0.238 143 G C 0.254 175.179 174.900 0.041 0.000 1.062 143 G CA 0.389 45.504 45.100 0.024 0.000 0.629 143 G HN 1.929 nan 8.290 nan 0.000 0.514 144 A N 0.489 123.338 122.820 0.048 0.000 2.302 144 A HA 0.752 5.076 4.320 0.007 0.000 0.285 144 A C 0.740 178.378 177.584 0.091 0.000 1.105 144 A CA 0.853 52.925 52.037 0.059 0.000 0.816 144 A CB 0.653 19.684 19.000 0.053 0.000 1.067 144 A HN 1.140 nan 8.150 nan 0.000 0.489 145 S N 0.848 116.599 115.700 0.086 0.000 2.549 145 S HA 0.437 4.911 4.470 0.007 0.000 0.279 145 S C 0.524 175.206 174.600 0.136 0.000 1.321 145 S CA -0.030 58.236 58.200 0.109 0.000 1.054 145 S CB 0.955 64.213 63.200 0.096 0.000 0.899 145 S HN 0.850 nan 8.310 nan 0.000 0.497 146 S N 0.895 116.696 115.700 0.169 0.000 3.605 146 S HA 0.894 5.368 4.470 0.007 0.000 0.301 146 S C -1.706 173.079 174.600 0.308 0.000 1.083 146 S CA -0.539 57.786 58.200 0.208 0.000 1.109 146 S CB 0.697 64.010 63.200 0.189 0.000 1.364 146 S HN 0.579 nan 8.310 nan 0.000 0.758 147 F N -0.217 119.770 119.950 0.061 0.000 2.807 147 F HA 0.490 5.022 4.527 0.007 0.000 0.316 147 F C -1.818 173.990 175.800 0.013 0.000 1.162 147 F CA -1.013 56.994 58.000 0.011 0.000 0.910 147 F CB 0.351 39.451 39.000 0.167 0.000 1.314 147 F HN 0.624 nan 8.300 nan 0.000 0.454 148 Y N 3.611 123.568 120.300 -0.571 0.000 2.805 148 Y HA 0.104 4.658 4.550 0.007 0.000 0.337 148 Y C 1.553 177.521 175.900 0.113 0.000 1.252 148 Y CA 0.102 58.036 58.100 -0.277 0.000 1.515 148 Y CB 0.239 38.428 38.460 -0.452 0.000 1.305 148 Y HN 0.314 nan 8.280 nan 0.000 0.600 149 R N 1.320 121.943 120.500 0.205 0.000 2.153 149 R HA -0.039 4.305 4.340 0.007 0.000 0.218 149 R C 0.448 176.816 176.300 0.114 0.000 1.072 149 R CA 0.674 56.850 56.100 0.126 0.000 0.990 149 R CB -0.232 30.022 30.300 -0.077 0.000 0.889 149 R HN 0.632 nan 8.270 nan 0.000 0.452 150 N N -0.059 118.740 118.700 0.165 0.000 2.236 150 N HA 0.078 4.822 4.740 0.007 0.000 0.196 150 N C -0.427 175.295 175.510 0.354 0.000 1.114 150 N CA 0.122 53.283 53.050 0.185 0.000 0.859 150 N CB 0.532 39.032 38.487 0.022 0.000 0.982 150 N HN -0.001 nan 8.380 nan 0.000 0.493 151 L N 0.493 122.007 121.223 0.485 0.000 2.370 151 L HA 0.491 4.835 4.340 0.007 0.000 0.266 151 L C -0.606 176.672 176.870 0.680 0.000 1.002 151 L CA -0.605 54.542 54.840 0.513 0.000 0.818 151 L CB 2.409 44.714 42.059 0.409 0.000 1.325 151 L HN -0.106 nan 8.230 nan 0.000 0.418 152 L N 2.177 123.640 121.223 0.400 0.000 2.319 152 L HA 0.319 4.663 4.340 0.007 0.000 0.281 152 L C -1.296 175.579 176.870 0.008 0.000 1.005 152 L CA -0.544 54.386 54.840 0.149 0.000 0.828 152 L CB 1.389 43.407 42.059 -0.068 0.000 1.227 152 L HN 0.687 nan 8.230 nan 0.000 0.415 153 W N 7.264 128.307 121.300 -0.428 0.000 2.430 153 W HA 0.223 4.888 4.660 0.008 0.000 0.380 153 W C -0.397 175.912 176.519 -0.349 0.000 1.045 153 W CA -0.769 56.257 57.345 -0.531 0.000 1.547 153 W CB 0.219 29.105 29.460 -0.957 0.000 1.554 153 W HN 0.092 nan 8.180 nan 0.000 0.378 154 I N 5.634 126.245 120.570 0.068 0.000 2.471 154 I HA 0.221 4.395 4.170 0.007 0.000 0.286 154 I C 0.889 177.104 176.117 0.164 0.000 1.079 154 I CA -0.060 61.188 61.300 -0.088 0.000 1.398 154 I CB -0.050 37.704 38.000 -0.411 0.000 1.403 154 I HN 0.412 nan 8.210 nan 0.000 0.530 155 T N 2.402 116.967 114.554 0.020 0.000 2.858 155 T HA 0.560 4.914 4.350 0.007 0.000 0.285 155 T C -0.339 174.420 174.700 0.098 0.000 1.052 155 T CA -1.240 60.900 62.100 0.066 0.000 1.009 155 T CB 1.367 70.060 68.868 -0.291 0.000 1.241 155 T HN 0.755 nan 8.240 nan 0.000 0.542 156 K N 0.474 120.960 120.400 0.144 0.000 2.326 156 K HA 0.267 4.591 4.320 0.007 0.000 0.275 156 K C -0.264 176.303 176.600 -0.056 0.000 1.018 156 K CA -0.736 55.614 56.287 0.106 0.000 0.962 156 K CB 0.755 33.353 32.500 0.163 0.000 0.953 156 K HN 0.668 nan 8.250 nan 0.000 0.475 157 K N 2.802 123.130 120.400 -0.120 0.000 2.183 157 K HA 0.105 4.429 4.320 0.007 0.000 0.272 157 K C -0.261 176.283 176.600 -0.092 0.000 1.113 157 K CA 0.037 56.252 56.287 -0.120 0.000 0.949 157 K CB -0.337 32.067 32.500 -0.159 0.000 1.365 157 K HN 0.901 nan 8.250 nan 0.000 0.420 158 G N 3.665 112.419 108.800 -0.075 0.000 2.222 158 G HA2 -0.286 3.678 3.960 0.007 0.000 0.234 158 G HA3 -0.286 3.678 3.960 0.007 0.000 0.234 158 G C 0.404 175.276 174.900 -0.047 0.000 0.698 158 G CA 0.848 45.911 45.100 -0.060 0.000 1.094 158 G HN 0.861 nan 8.290 nan 0.000 0.316 159 T N -1.686 112.848 114.554 -0.034 0.000 6.412 159 T HA -0.211 4.143 4.350 0.007 0.000 0.279 159 T C 0.563 175.262 174.700 -0.001 0.000 2.177 159 T CA 2.467 64.557 62.100 -0.017 0.000 3.599 159 T CB -1.443 67.413 68.868 -0.020 0.000 1.259 159 T HN 2.267 nan 8.240 nan 0.000 1.146 160 S N -0.209 115.488 115.700 -0.004 0.000 2.649 160 S HA 0.595 5.069 4.470 0.007 0.000 0.274 160 S C -1.555 173.055 174.600 0.016 0.000 1.176 160 S CA -0.578 57.626 58.200 0.006 0.000 0.988 160 S CB 1.172 64.350 63.200 -0.037 0.000 1.071 160 S HN 0.379 nan 8.310 nan 0.000 0.478 161 Y N 6.201 126.482 120.300 -0.033 0.000 2.712 161 Y HA 0.468 5.022 4.550 0.007 0.000 0.328 161 Y C -2.506 173.408 175.900 0.023 0.000 0.995 161 Y CA -2.016 56.087 58.100 0.004 0.000 1.283 161 Y CB 1.020 39.544 38.460 0.108 0.000 1.092 161 Y HN 0.456 nan 8.280 nan 0.000 0.519 162 P HA 0.015 nan 4.420 nan 0.000 0.275 162 P C -0.833 176.603 177.300 0.226 0.000 1.228 162 P CA -0.487 62.651 63.100 0.064 0.000 0.786 162 P CB 0.698 32.348 31.700 -0.083 0.000 0.927 163 K N 3.480 123.987 120.400 0.180 0.000 2.402 163 K HA -0.002 4.322 4.320 0.007 0.000 0.279 163 K C -0.343 176.348 176.600 0.151 0.000 1.082 163 K CA 0.108 56.489 56.287 0.157 0.000 1.080 163 K CB -0.596 31.989 32.500 0.142 0.000 0.899 163 K HN 0.372 nan 8.250 nan 0.000 0.469 164 L N 1.327 122.616 121.223 0.109 0.000 2.357 164 L HA 0.541 4.885 4.340 0.007 0.000 0.273 164 L C -0.184 176.730 176.870 0.073 0.000 1.080 164 L CA -0.082 54.795 54.840 0.062 0.000 0.803 164 L CB 1.849 43.777 42.059 -0.219 0.000 1.174 164 L HN 0.394 nan 8.230 nan 0.000 0.443 165 S N 1.299 117.066 115.700 0.112 0.000 2.680 165 S HA 0.639 5.113 4.470 0.007 0.000 0.262 165 S C -0.971 173.677 174.600 0.080 0.000 1.138 165 S CA -0.643 57.619 58.200 0.104 0.000 1.072 165 S CB 0.339 63.591 63.200 0.086 0.000 1.097 165 S HN 0.794 nan 8.310 nan 0.000 0.468 166 K N 1.694 122.144 120.400 0.084 0.000 2.375 166 K HA 0.828 5.152 4.320 0.007 0.000 0.249 166 K C -1.015 175.664 176.600 0.131 0.000 0.942 166 K CA -0.411 55.846 56.287 -0.049 0.000 0.806 166 K CB 2.044 34.246 32.500 -0.496 0.000 1.227 166 K HN 0.467 nan 8.250 nan 0.000 0.430 167 S N 1.109 116.935 115.700 0.211 0.000 2.599 167 S HA 0.560 5.034 4.470 0.007 0.000 0.294 167 S C -1.897 173.012 174.600 0.515 0.000 1.094 167 S CA -0.620 57.789 58.200 0.349 0.000 0.931 167 S CB 1.026 64.338 63.200 0.187 0.000 1.093 167 S HN 0.493 nan 8.310 nan 0.000 0.488 168 Y N 0.911 121.396 120.300 0.309 0.000 2.433 168 Y HA 0.499 5.053 4.550 0.007 0.000 0.337 168 Y C -0.928 175.042 175.900 0.117 0.000 1.026 168 Y CA -0.350 57.864 58.100 0.191 0.000 1.037 168 Y CB 1.451 39.961 38.460 0.083 0.000 1.245 168 Y HN 0.560 nan 8.280 nan 0.000 0.443 169 T N 5.822 119.999 114.554 -0.629 0.000 2.771 169 T HA 0.169 4.523 4.350 0.007 0.000 0.281 169 T C -0.614 173.575 174.700 -0.851 0.000 0.982 169 T CA -0.704 61.086 62.100 -0.517 0.000 0.978 169 T CB 0.365 69.074 68.868 -0.265 0.000 0.930 169 T HN 0.578 nan 8.240 nan 0.000 0.447 170 N N 3.248 121.680 118.700 -0.446 0.000 2.420 170 N HA 0.089 4.833 4.740 0.007 0.000 0.262 170 N C -0.025 175.387 175.510 -0.164 0.000 1.144 170 N CA -0.051 52.863 53.050 -0.227 0.000 0.952 170 N CB 0.231 38.741 38.487 0.039 0.000 1.081 170 N HN 0.431 nan 8.380 nan 0.000 0.480 171 N N 2.678 121.278 118.700 -0.166 0.000 2.240 171 N HA 0.094 4.838 4.740 0.007 0.000 0.240 171 N C 0.340 175.788 175.510 -0.103 0.000 1.277 171 N CA -0.244 52.733 53.050 -0.123 0.000 0.873 171 N CB 0.593 38.998 38.487 -0.136 0.000 1.222 171 N HN 0.456 nan 8.380 nan 0.000 0.507 172 K N 0.302 120.641 120.400 -0.102 0.000 2.366 172 K HA 0.100 4.424 4.320 0.007 0.000 0.198 172 K C 1.041 177.609 176.600 -0.055 0.000 1.044 172 K CA 0.591 56.811 56.287 -0.112 0.000 0.973 172 K CB -0.083 32.330 32.500 -0.145 0.000 0.767 172 K HN 0.299 nan 8.250 nan 0.000 0.475 173 G N 2.110 110.892 108.800 -0.031 0.000 2.160 173 G HA2 -0.307 3.657 3.960 0.007 0.000 0.251 173 G HA3 -0.307 3.657 3.960 0.007 0.000 0.251 173 G C -0.175 174.729 174.900 0.007 0.000 1.008 173 G CA 0.928 46.021 45.100 -0.011 0.000 0.724 173 G HN 0.382 nan 8.290 nan 0.000 0.514 174 K N -0.738 119.674 120.400 0.021 0.000 2.469 174 K HA 0.530 4.854 4.320 0.007 0.000 0.268 174 K C -0.325 176.323 176.600 0.080 0.000 1.027 174 K CA -1.144 55.171 56.287 0.047 0.000 0.893 174 K CB 1.510 34.039 32.500 0.048 0.000 1.460 174 K HN 0.155 nan 8.250 nan 0.000 0.449 175 E N 1.005 121.267 120.200 0.103 0.000 2.373 175 E HA 0.153 4.507 4.350 0.007 0.000 0.267 175 E C -0.765 175.943 176.600 0.180 0.000 1.032 175 E CA -0.228 56.258 56.400 0.142 0.000 0.889 175 E CB 1.134 30.924 29.700 0.150 0.000 0.984 175 E HN 0.094 nan 8.360 nan 0.000 0.425 176 V N 3.971 124.021 119.914 0.227 0.000 2.384 176 V HA 0.132 4.256 4.120 0.007 0.000 0.287 176 V C -0.440 175.825 176.094 0.285 0.000 1.020 176 V CA -0.770 61.703 62.300 0.288 0.000 0.850 176 V CB 1.396 33.448 31.823 0.381 0.000 0.987 176 V HN 0.444 nan 8.190 nan 0.000 0.436 177 L N 7.674 129.070 121.223 0.287 0.000 2.261 177 L HA 0.544 4.888 4.340 0.007 0.000 0.289 177 L C -0.363 176.686 176.870 0.299 0.000 1.059 177 L CA 0.421 55.454 54.840 0.322 0.000 0.816 177 L CB 1.131 43.373 42.059 0.304 0.000 1.191 177 L HN 0.437 nan 8.230 nan 0.000 0.431 178 V N 6.754 126.870 119.914 0.336 0.000 2.370 178 V HA 0.453 4.577 4.120 0.007 0.000 0.283 178 V C -0.038 176.338 176.094 0.470 0.000 1.023 178 V CA -0.529 61.964 62.300 0.321 0.000 0.857 178 V CB 1.348 33.383 31.823 0.354 0.000 0.985 178 V HN 0.587 nan 8.190 nan 0.000 0.443 179 L N 5.181 126.618 121.223 0.358 0.000 2.331 179 L HA 0.822 5.166 4.340 0.007 0.000 0.275 179 L C -0.378 176.733 176.870 0.402 0.000 1.022 179 L CA -0.019 54.994 54.840 0.287 0.000 0.812 179 L CB 1.587 43.720 42.059 0.123 0.000 1.257 179 L HN 0.872 nan 8.230 nan 0.000 0.435 180 W N 0.488 121.863 121.300 0.124 0.000 2.988 180 W HA 0.888 5.552 4.660 0.008 0.000 0.355 180 W C -0.714 175.801 176.519 -0.006 0.000 1.233 180 W CA -1.123 56.264 57.345 0.070 0.000 1.176 180 W CB 1.036 30.600 29.460 0.173 0.000 1.477 180 W HN 0.644 nan 8.180 nan 0.000 0.582 181 G N 0.088 108.937 108.800 0.082 0.000 2.569 181 G HA2 0.691 4.655 3.960 0.007 0.000 0.300 181 G HA3 0.691 4.655 3.960 0.007 0.000 0.300 181 G C -2.305 172.516 174.900 -0.131 0.000 1.269 181 G CA -1.150 43.818 45.100 -0.220 0.000 0.959 181 G HN 0.734 nan 8.290 nan 0.000 0.478 182 V N 1.158 120.892 119.914 -0.301 0.000 2.525 182 V HA 0.340 4.464 4.120 0.007 0.000 0.299 182 V C -0.515 175.254 176.094 -0.541 0.000 1.034 182 V CA -0.880 61.206 62.300 -0.356 0.000 0.863 182 V CB 1.447 33.067 31.823 -0.339 0.000 0.999 182 V HN 0.865 nan 8.190 nan 0.000 0.423 183 H N 5.140 123.866 119.070 -0.573 0.000 2.580 183 H HA 0.392 4.952 4.556 0.007 0.000 0.322 183 H C -1.042 174.013 175.328 -0.456 0.000 1.082 183 H CA -0.509 55.255 56.048 -0.475 0.000 1.383 183 H CB 0.878 30.490 29.762 -0.249 0.000 1.450 183 H HN 0.671 nan 8.280 nan 0.000 0.505 184 H N 6.326 125.082 119.070 -0.524 0.000 2.725 184 H HA 0.226 4.786 4.556 0.007 0.000 0.283 184 H C -2.382 172.683 175.328 -0.439 0.000 1.110 184 H CA -2.051 53.795 56.048 -0.338 0.000 1.289 184 H CB 1.088 30.765 29.762 -0.141 0.000 1.400 184 H HN 0.522 nan 8.280 nan 0.000 0.493 185 P HA 0.018 nan 4.420 nan 0.000 0.270 185 P C -1.824 175.521 177.300 0.074 0.000 1.223 185 P CA -1.188 61.931 63.100 0.031 0.000 0.785 185 P CB 0.755 32.577 31.700 0.203 0.000 0.923 186 P HA -0.023 nan 4.420 nan 0.000 0.224 186 P C 0.024 177.367 177.300 0.071 0.000 1.157 186 P CA 1.021 64.171 63.100 0.084 0.000 0.799 186 P CB 0.207 31.962 31.700 0.092 0.000 0.809 187 S N -2.261 113.488 115.700 0.082 0.000 2.667 187 S HA 0.353 4.827 4.470 0.007 0.000 0.292 187 S C 0.866 175.510 174.600 0.072 0.000 1.126 187 S CA -0.706 57.534 58.200 0.067 0.000 0.881 187 S CB 1.350 64.586 63.200 0.060 0.000 1.132 187 S HN -0.192 nan 8.310 nan 0.000 0.492 188 V N 1.167 121.117 119.914 0.058 0.000 2.719 188 V HA -0.056 4.068 4.120 0.007 0.000 0.252 188 V C 2.676 178.805 176.094 0.057 0.000 1.065 188 V CA 1.616 63.951 62.300 0.059 0.000 1.086 188 V CB -1.451 30.399 31.823 0.046 0.000 0.700 188 V HN 0.995 nan 8.190 nan 0.000 0.467 189 S N 0.071 115.800 115.700 0.049 0.000 2.414 189 S HA -0.133 4.341 4.470 0.007 0.000 0.227 189 S C 1.896 176.521 174.600 0.042 0.000 1.022 189 S CA 1.151 59.374 58.200 0.039 0.000 0.958 189 S CB -0.264 62.953 63.200 0.029 0.000 0.797 189 S HN 0.656 nan 8.310 nan 0.000 0.493 190 E N 0.775 121.012 120.200 0.061 0.000 2.150 190 E HA -0.187 4.168 4.350 0.007 0.000 0.193 190 E C 2.166 178.818 176.600 0.088 0.000 0.985 190 E CA 0.930 57.371 56.400 0.070 0.000 0.814 190 E CB -0.135 29.633 29.700 0.113 0.000 0.752 190 E HN 0.587 nan 8.360 nan 0.000 0.466 191 Q N 0.555 120.432 119.800 0.128 0.000 2.181 191 Q HA -0.210 4.134 4.340 0.007 0.000 0.205 191 Q C 1.944 178.019 176.000 0.125 0.000 0.980 191 Q CA 1.665 57.581 55.803 0.189 0.000 0.862 191 Q CB 0.036 28.867 28.738 0.156 0.000 0.905 191 Q HN 0.281 nan 8.270 nan 0.000 0.429 192 Q N -0.349 119.488 119.800 0.062 0.000 1.994 192 Q HA -0.075 4.269 4.340 0.007 0.000 0.198 192 Q C 2.210 178.201 176.000 -0.015 0.000 0.976 192 Q CA 1.781 57.603 55.803 0.032 0.000 0.828 192 Q CB -0.468 28.285 28.738 0.024 0.000 0.894 192 Q HN 0.588 nan 8.270 nan 0.000 0.432 193 S N 0.486 116.162 115.700 -0.040 0.000 2.474 193 S HA -0.031 4.443 4.470 0.007 0.000 0.235 193 S C 2.010 176.502 174.600 -0.180 0.000 0.997 193 S CA 0.646 58.795 58.200 -0.085 0.000 0.949 193 S CB -0.242 62.916 63.200 -0.070 0.000 0.766 193 S HN 0.182 nan 8.310 nan 0.000 0.517 194 L N -1.210 119.840 121.223 -0.289 0.000 2.189 194 L HA 0.204 4.548 4.340 0.007 0.000 0.199 194 L C 1.306 177.793 176.870 -0.638 0.000 1.074 194 L CA 0.924 55.370 54.840 -0.658 0.000 0.783 194 L CB -0.115 41.276 42.059 -1.114 0.000 0.955 194 L HN 0.339 nan 8.230 nan 0.000 0.460 195 Y N -1.913 118.375 120.300 -0.020 0.000 2.682 195 Y HA 0.205 4.759 4.550 0.007 0.000 0.251 195 Y C 1.211 177.069 175.900 -0.069 0.000 1.172 195 Y CA -0.570 57.463 58.100 -0.111 0.000 1.186 195 Y CB 0.426 38.661 38.460 -0.375 0.000 1.216 195 Y HN 0.038 nan 8.280 nan 0.000 0.540 196 Q N -0.169 119.678 119.800 0.077 0.000 1.816 196 Q HA -0.301 4.043 4.340 0.007 0.000 0.173 196 Q C -0.404 175.633 176.000 0.061 0.000 2.940 196 Q CA 2.050 57.892 55.803 0.065 0.000 0.195 196 Q CB -1.458 27.330 28.738 0.083 0.000 0.243 196 Q HN 0.517 nan 8.270 nan 0.000 0.361 197 N N 1.159 119.892 118.700 0.055 0.000 2.429 197 N HA 0.260 5.004 4.740 0.007 0.000 0.271 197 N C 0.731 176.263 175.510 0.036 0.000 1.272 197 N CA 0.884 53.958 53.050 0.040 0.000 0.921 197 N CB 0.700 39.203 38.487 0.026 0.000 1.128 197 N HN 0.480 nan 8.380 nan 0.000 0.481 198 A N 2.345 125.192 122.820 0.046 0.000 1.898 198 A HA -0.115 4.209 4.320 0.007 0.000 0.216 198 A C 0.630 178.243 177.584 0.048 0.000 1.181 198 A CA 1.008 53.075 52.037 0.050 0.000 0.620 198 A CB -0.017 19.011 19.000 0.046 0.000 0.819 198 A HN 0.479 nan 8.150 nan 0.000 0.442 199 D N 0.582 121.014 120.400 0.053 0.000 2.453 199 D HA 0.557 5.201 4.640 0.007 0.000 0.223 199 D C -0.250 176.103 176.300 0.089 0.000 1.183 199 D CA 0.598 54.640 54.000 0.069 0.000 0.933 199 D CB 0.590 41.432 40.800 0.071 0.000 1.038 199 D HN 0.388 nan 8.370 nan 0.000 0.513 200 A N 2.703 125.563 122.820 0.067 0.000 2.384 200 A HA 0.795 5.119 4.320 0.007 0.000 0.312 200 A C -1.233 176.412 177.584 0.102 0.000 1.113 200 A CA -0.796 51.245 52.037 0.006 0.000 0.779 200 A CB 1.282 20.193 19.000 -0.148 0.000 1.307 200 A HN 0.447 nan 8.150 nan 0.000 0.436 201 Y N -1.734 118.538 120.300 -0.048 0.000 2.581 201 Y HA 0.710 5.264 4.550 0.007 0.000 0.337 201 Y C -1.432 174.470 175.900 0.002 0.000 1.108 201 Y CA -1.418 56.679 58.100 -0.005 0.000 1.033 201 Y CB 1.079 39.541 38.460 0.005 0.000 1.318 201 Y HN 0.441 nan 8.280 nan 0.000 0.459 202 V N 2.547 122.565 119.914 0.173 0.000 2.487 202 V HA 0.668 4.793 4.120 0.007 0.000 0.298 202 V C -0.688 175.605 176.094 0.332 0.000 1.028 202 V CA -0.471 61.916 62.300 0.145 0.000 0.860 202 V CB 1.523 33.408 31.823 0.103 0.000 0.991 202 V HN 0.880 nan 8.190 nan 0.000 0.427 203 S N 4.632 120.461 115.700 0.215 0.000 2.605 203 S HA 0.758 5.232 4.470 0.007 0.000 0.308 203 S C -0.980 173.584 174.600 -0.061 0.000 1.113 203 S CA -0.463 57.817 58.200 0.134 0.000 1.049 203 S CB 1.453 64.750 63.200 0.162 0.000 1.001 203 S HN 0.496 nan 8.310 nan 0.000 0.480 204 V N 3.591 123.431 119.914 -0.122 0.000 2.483 204 V HA 0.923 5.048 4.120 0.007 0.000 0.295 204 V C 0.759 176.753 176.094 -0.166 0.000 1.035 204 V CA -0.356 61.669 62.300 -0.459 0.000 0.896 204 V CB 1.447 32.807 31.823 -0.772 0.000 0.986 204 V HN 1.083 nan 8.190 nan 0.000 0.447 205 G N 2.000 110.673 108.800 -0.212 0.000 2.753 205 G HA2 0.688 4.652 3.960 0.007 0.000 0.295 205 G HA3 0.688 4.652 3.960 0.007 0.000 0.295 205 G C -0.732 174.155 174.900 -0.022 0.000 1.437 205 G CA 0.155 45.231 45.100 -0.040 0.000 1.094 205 G HN 1.024 nan 8.290 nan 0.000 0.540 206 S N 0.119 115.854 115.700 0.058 0.000 2.903 206 S HA 0.647 5.122 4.470 0.007 0.000 0.314 206 S C 1.218 175.860 174.600 0.071 0.000 1.177 206 S CA 0.147 58.387 58.200 0.065 0.000 0.859 206 S CB 1.141 64.394 63.200 0.089 0.000 1.265 206 S HN 0.453 nan 8.310 nan 0.000 0.584 207 S N 1.180 116.922 115.700 0.069 0.000 2.382 207 S HA -0.042 4.432 4.470 0.007 0.000 0.228 207 S C 0.979 175.615 174.600 0.060 0.000 1.027 207 S CA 1.726 59.959 58.200 0.055 0.000 0.991 207 S CB -0.508 62.723 63.200 0.051 0.000 0.823 207 S HN 0.772 nan 8.310 nan 0.000 0.469 208 K N -0.725 119.731 120.400 0.093 0.000 2.676 208 K HA 0.362 4.686 4.320 0.007 0.000 0.205 208 K C -0.750 175.932 176.600 0.137 0.000 1.084 208 K CA -0.428 55.913 56.287 0.089 0.000 1.057 208 K CB 0.141 32.694 32.500 0.088 0.000 0.791 208 K HN 0.259 nan 8.250 nan 0.000 0.484 209 Y N 1.325 121.627 120.300 0.004 0.000 2.362 209 Y HA 0.422 4.976 4.550 0.007 0.000 0.326 209 Y C -1.883 173.992 175.900 -0.041 0.000 1.083 209 Y CA -1.065 57.033 58.100 -0.003 0.000 1.073 209 Y CB 1.812 40.291 38.460 0.033 0.000 1.211 209 Y HN 0.213 nan 8.280 nan 0.000 0.433 210 N N 4.990 123.546 118.700 -0.241 0.000 2.500 210 N HA 0.494 5.238 4.740 0.007 0.000 0.291 210 N C -1.929 173.391 175.510 -0.316 0.000 1.092 210 N CA -0.566 52.390 53.050 -0.158 0.000 0.890 210 N CB 1.384 39.798 38.487 -0.120 0.000 1.466 210 N HN 0.807 nan 8.380 nan 0.000 0.507 211 R N 1.896 122.255 120.500 -0.236 0.000 2.668 211 R HA 0.534 4.878 4.340 0.007 0.000 0.272 211 R C -1.368 174.664 176.300 -0.448 0.000 1.019 211 R CA -0.740 55.110 56.100 -0.417 0.000 0.894 211 R CB 1.647 31.627 30.300 -0.533 0.000 1.228 211 R HN 0.578 nan 8.270 nan 0.000 0.460 212 R N 2.460 122.615 120.500 -0.575 0.000 2.740 212 R HA 0.540 4.884 4.340 0.007 0.000 0.282 212 R C -1.497 174.418 176.300 -0.642 0.000 0.969 212 R CA -0.428 55.433 56.100 -0.400 0.000 0.918 212 R CB 1.087 31.276 30.300 -0.185 0.000 1.175 212 R HN 0.383 nan 8.270 nan 0.000 0.464 213 F N 1.139 121.110 119.950 0.035 0.000 2.556 213 F HA 0.648 5.178 4.527 0.006 0.000 0.314 213 F C -0.010 175.837 175.800 0.078 0.000 1.106 213 F CA -0.810 57.219 58.000 0.047 0.000 0.911 213 F CB 2.309 41.329 39.000 0.032 0.000 1.190 213 F HN 0.532 nan 8.300 nan 0.000 0.448 214 A N 2.411 125.386 122.820 0.258 0.000 2.337 214 A HA 0.891 5.215 4.320 0.007 0.000 0.331 214 A C -2.837 174.884 177.584 0.228 0.000 1.137 214 A CA -2.045 50.105 52.037 0.188 0.000 0.807 214 A CB 0.854 19.927 19.000 0.120 0.000 1.250 214 A HN 0.457 nan 8.150 nan 0.000 0.468 215 P HA 0.191 nan 4.420 nan 0.000 0.275 215 P C -0.629 176.800 177.300 0.215 0.000 1.276 215 P CA 0.145 63.377 63.100 0.220 0.000 0.782 215 P CB 0.379 32.130 31.700 0.086 0.000 0.851 216 E N 2.520 122.866 120.200 0.244 0.000 2.110 216 E HA 0.105 4.459 4.350 0.007 0.000 0.300 216 E C -0.123 176.483 176.600 0.010 0.000 1.278 216 E CA -0.340 56.053 56.400 -0.012 0.000 1.365 216 E CB -0.143 29.405 29.700 -0.254 0.000 1.283 216 E HN 0.289 nan 8.360 nan 0.000 0.490 217 I N 1.846 122.453 120.570 0.061 0.000 2.664 217 I HA 0.185 4.359 4.170 0.007 0.000 0.284 217 I C 0.633 176.770 176.117 0.033 0.000 1.154 217 I CA -0.160 61.175 61.300 0.058 0.000 1.402 217 I CB -0.565 37.475 38.000 0.067 0.000 1.395 217 I HN 0.447 nan 8.210 nan 0.000 0.545 218 A N 4.840 127.677 122.820 0.029 0.000 2.540 218 A HA 0.839 5.164 4.320 0.007 0.000 0.297 218 A C -0.161 177.438 177.584 0.025 0.000 1.056 218 A CA -0.297 51.751 52.037 0.019 0.000 0.700 218 A CB 1.075 20.075 19.000 -0.000 0.000 1.280 218 A HN 1.661 nan 8.150 nan 0.000 0.398 219 A N 2.143 124.978 122.820 0.025 0.000 2.488 219 A HA 0.652 4.976 4.320 0.007 0.000 0.249 219 A C 0.589 178.186 177.584 0.022 0.000 1.083 219 A CA 0.553 52.606 52.037 0.027 0.000 0.768 219 A CB -0.062 18.952 19.000 0.024 0.000 1.017 219 A HN 1.471 nan 8.150 nan 0.000 0.496 220 R N 1.607 122.122 120.500 0.026 0.000 2.733 220 R HA 0.674 5.018 4.340 0.007 0.000 0.272 220 R C -3.278 173.036 176.300 0.022 0.000 1.029 220 R CA -1.600 54.513 56.100 0.022 0.000 0.888 220 R CB 0.047 30.360 30.300 0.021 0.000 1.251 220 R HN 0.405 nan 8.270 nan 0.000 0.464 221 P HA 0.181 nan 4.420 nan 0.000 0.274 221 P C -1.068 176.239 177.300 0.012 0.000 1.237 221 P CA -0.593 62.515 63.100 0.014 0.000 0.793 221 P CB 0.528 32.235 31.700 0.012 0.000 0.977 222 K N 0.675 121.080 120.400 0.009 0.000 2.322 222 K HA 0.335 4.659 4.320 0.007 0.000 0.283 222 K C -0.727 175.866 176.600 -0.011 0.000 1.042 222 K CA -0.376 55.911 56.287 -0.000 0.000 0.958 222 K CB 0.597 33.099 32.500 0.004 0.000 0.984 222 K HN 0.177 nan 8.250 nan 0.000 0.473 223 V N 4.419 124.315 119.914 -0.030 0.000 2.487 223 V HA 0.254 4.378 4.120 0.007 0.000 0.298 223 V C 0.263 176.318 176.094 -0.064 0.000 1.028 223 V CA -0.900 61.379 62.300 -0.035 0.000 0.860 223 V CB 1.332 33.138 31.823 -0.029 0.000 0.991 223 V HN 0.842 nan 8.190 nan 0.000 0.427 224 R N 3.443 123.919 120.500 -0.040 0.000 3.322 224 R HA -0.234 4.110 4.340 0.007 0.000 0.253 224 R C 1.233 177.506 176.300 -0.045 0.000 0.987 224 R CA 0.657 56.733 56.100 -0.040 0.000 0.666 224 R CB -1.735 28.536 30.300 -0.049 0.000 1.072 224 R HN 1.613 nan 8.270 nan 0.000 0.447 225 G N -0.876 107.907 108.800 -0.027 0.000 2.189 225 G HA2 -0.341 3.623 3.960 0.007 0.000 0.267 225 G HA3 -0.341 3.623 3.960 0.007 0.000 0.267 225 G C -0.034 174.855 174.900 -0.018 0.000 0.975 225 G CA 0.776 45.869 45.100 -0.011 0.000 0.644 225 G HN 0.405 nan 8.290 nan 0.000 0.537 226 Q N -0.720 119.036 119.800 -0.074 0.000 2.322 226 Q HA 0.716 5.060 4.340 0.007 0.000 0.265 226 Q C 0.837 176.809 176.000 -0.047 0.000 0.985 226 Q CA 0.023 55.770 55.803 -0.094 0.000 0.849 226 Q CB 1.698 30.206 28.738 -0.384 0.000 1.274 226 Q HN 0.512 nan 8.270 nan 0.000 0.449 227 A N 2.326 125.167 122.820 0.035 0.000 2.132 227 A HA 0.258 4.582 4.320 0.007 0.000 0.213 227 A C 1.009 178.647 177.584 0.089 0.000 1.154 227 A CA 0.723 52.791 52.037 0.052 0.000 0.753 227 A CB 0.048 19.085 19.000 0.061 0.000 0.826 227 A HN 0.659 nan 8.150 nan 0.000 0.469 228 G N -0.423 108.478 108.800 0.168 0.000 2.599 228 G HA2 0.498 4.462 3.960 0.007 0.000 0.264 228 G HA3 0.498 4.462 3.960 0.007 0.000 0.264 228 G C -0.103 174.953 174.900 0.261 0.000 1.200 228 G CA -0.505 44.745 45.100 0.251 0.000 0.896 228 G HN 0.226 nan 8.290 nan 0.000 0.536 229 R N -0.763 119.886 120.500 0.249 0.000 2.888 229 R HA 0.601 4.945 4.340 0.007 0.000 0.266 229 R C -0.975 175.482 176.300 0.261 0.000 1.020 229 R CA -0.954 55.319 56.100 0.288 0.000 0.963 229 R CB 2.027 32.434 30.300 0.179 0.000 1.197 229 R HN 0.548 nan 8.270 nan 0.000 0.481 230 M N 1.477 121.184 119.600 0.178 0.000 2.213 230 M HA 0.356 4.840 4.480 0.007 0.000 0.286 230 M C -1.419 174.595 176.300 -0.477 0.000 1.008 230 M CA -0.602 54.563 55.300 -0.224 0.000 0.937 230 M CB 1.904 34.303 32.600 -0.335 0.000 1.600 230 M HN 0.302 nan 8.290 nan 0.000 0.450 231 N N 3.204 121.612 118.700 -0.486 0.000 2.426 231 N HA 0.389 5.133 4.740 0.007 0.000 0.275 231 N C -1.850 173.072 175.510 -0.979 0.000 1.019 231 N CA -0.035 52.687 53.050 -0.548 0.000 0.941 231 N CB 0.804 39.197 38.487 -0.157 0.000 1.123 231 N HN 0.402 nan 8.380 nan 0.000 0.486 232 Y N 1.754 121.585 120.300 -0.782 0.000 2.330 232 Y HA 0.429 4.983 4.550 0.006 0.000 0.336 232 Y C -0.295 174.889 175.900 -1.193 0.000 1.036 232 Y CA -0.556 56.969 58.100 -0.958 0.000 1.125 232 Y CB 0.777 38.522 38.460 -1.191 0.000 1.194 232 Y HN 0.411 nan 8.280 nan 0.000 0.469 233 Y N 1.868 121.687 120.300 -0.802 0.000 2.602 233 Y HA 0.551 5.105 4.550 0.006 0.000 0.342 233 Y C -0.437 174.939 175.900 -0.874 0.000 1.029 233 Y CA -1.585 55.977 58.100 -0.896 0.000 1.080 233 Y CB 2.056 39.736 38.460 -1.301 0.000 1.284 233 Y HN 0.699 nan 8.280 nan 0.000 0.485 234 W N -0.622 120.385 121.300 -0.488 0.000 2.988 234 W HA 0.761 5.424 4.660 0.005 0.000 0.355 234 W C -1.902 174.643 176.519 0.044 0.000 1.233 234 W CA -1.030 56.202 57.345 -0.189 0.000 1.176 234 W CB 1.446 30.935 29.460 0.049 0.000 1.477 234 W HN 0.631 nan 8.180 nan 0.000 0.582 235 T N 0.494 115.304 114.554 0.426 0.000 2.827 235 T HA 0.448 4.802 4.350 0.007 0.000 0.328 235 T C -2.066 172.902 174.700 0.446 0.000 1.598 235 T CA -0.641 61.601 62.100 0.236 0.000 1.043 235 T CB 1.303 70.153 68.868 -0.030 0.000 1.447 235 T HN 0.481 nan 8.240 nan 0.000 0.491 236 L N 3.800 125.253 121.223 0.384 0.000 2.272 236 L HA 0.502 4.847 4.340 0.007 0.000 0.284 236 L C -0.336 176.685 176.870 0.252 0.000 1.045 236 L CA -0.908 54.139 54.840 0.345 0.000 0.842 236 L CB 1.099 43.366 42.059 0.347 0.000 1.224 236 L HN 0.506 nan 8.230 nan 0.000 0.430 237 L N 4.140 125.510 121.223 0.246 0.000 2.433 237 L HA 0.177 4.521 4.340 0.007 0.000 0.275 237 L C 0.278 177.256 176.870 0.180 0.000 1.128 237 L CA 0.323 55.289 54.840 0.211 0.000 0.875 237 L CB 0.171 42.382 42.059 0.252 0.000 1.171 237 L HN 0.429 nan 8.230 nan 0.000 0.463 238 D N 3.811 124.297 120.400 0.143 0.000 2.368 238 D HA 0.047 4.691 4.640 0.007 0.000 0.240 238 D C -0.112 176.242 176.300 0.089 0.000 1.169 238 D CA -0.068 53.998 54.000 0.111 0.000 0.906 238 D CB 0.539 41.394 40.800 0.091 0.000 1.187 238 D HN 0.550 nan 8.370 nan 0.000 0.435 239 Q N -0.117 119.724 119.800 0.068 0.000 2.300 239 Q HA 0.305 4.649 4.340 0.007 0.000 0.280 239 Q C 1.126 177.139 176.000 0.021 0.000 1.033 239 Q CA 0.460 56.286 55.803 0.040 0.000 0.903 239 Q CB 0.495 29.250 28.738 0.029 0.000 1.195 239 Q HN 0.786 nan 8.270 nan 0.000 0.386 240 G N 2.191 110.989 108.800 -0.005 0.000 2.225 240 G HA2 -0.277 3.687 3.960 0.007 0.000 0.254 240 G HA3 -0.277 3.687 3.960 0.007 0.000 0.254 240 G C 0.114 175.006 174.900 -0.014 0.000 0.988 240 G CA 0.270 45.358 45.100 -0.020 0.000 0.625 240 G HN 0.670 nan 8.290 nan 0.000 0.527 241 D N 0.426 120.834 120.400 0.014 0.000 2.384 241 D HA 0.596 5.240 4.640 0.007 0.000 0.244 241 D C 0.124 176.436 176.300 0.020 0.000 1.251 241 D CA 0.813 54.832 54.000 0.031 0.000 0.961 241 D CB 0.717 41.557 40.800 0.067 0.000 1.116 241 D HN 0.074 nan 8.370 nan 0.000 0.484 242 T N 0.729 115.308 114.554 0.042 0.000 3.050 242 T HA 0.264 4.618 4.350 0.007 0.000 0.310 242 T C -0.429 174.327 174.700 0.094 0.000 0.978 242 T CA -0.460 61.672 62.100 0.053 0.000 1.013 242 T CB 0.571 69.455 68.868 0.025 0.000 1.000 242 T HN 0.254 nan 8.240 nan 0.000 0.447 243 I N 3.243 123.909 120.570 0.160 0.000 2.519 243 I HA 0.667 4.841 4.170 0.007 0.000 0.287 243 I C -0.023 176.182 176.117 0.147 0.000 1.047 243 I CA 0.133 61.498 61.300 0.110 0.000 1.381 243 I CB 0.966 39.051 38.000 0.141 0.000 1.417 243 I HN 0.827 nan 8.210 nan 0.000 0.540 244 T N 7.529 122.066 114.554 -0.029 0.000 2.881 244 T HA 0.584 4.938 4.350 0.007 0.000 0.290 244 T C -1.047 173.555 174.700 -0.163 0.000 1.000 244 T CA -0.024 62.101 62.100 0.042 0.000 0.978 244 T CB 0.795 69.687 68.868 0.040 0.000 0.997 244 T HN 0.429 nan 8.240 nan 0.000 0.443 245 F N 2.115 122.073 119.950 0.012 0.000 2.426 245 F HA 0.478 5.009 4.527 0.007 0.000 0.348 245 F C 0.808 176.586 175.800 -0.037 0.000 1.124 245 F CA -0.746 57.215 58.000 -0.066 0.000 1.008 245 F CB 1.432 40.373 39.000 -0.097 0.000 1.139 245 F HN 0.415 nan 8.300 nan 0.000 0.452 246 E N 2.249 122.508 120.200 0.098 0.000 2.248 246 E HA 0.843 5.197 4.350 0.007 0.000 0.267 246 E C -1.224 175.369 176.600 -0.010 0.000 0.877 246 E CA -1.063 55.388 56.400 0.086 0.000 0.759 246 E CB 2.501 32.295 29.700 0.156 0.000 1.182 246 E HN 0.658 nan 8.360 nan 0.000 0.418 247 A N 0.802 123.540 122.820 -0.136 0.000 2.604 247 A HA 0.502 4.826 4.320 0.007 0.000 0.295 247 A C -0.130 177.271 177.584 -0.304 0.000 1.067 247 A CA -0.675 51.164 52.037 -0.330 0.000 0.683 247 A CB 1.465 20.351 19.000 -0.189 0.000 1.281 247 A HN 0.588 nan 8.150 nan 0.000 0.407 248 T N -1.561 112.668 114.554 -0.541 0.000 3.132 248 T HA 0.592 4.947 4.350 0.007 0.000 0.274 248 T C 0.618 174.901 174.700 -0.695 0.000 1.011 248 T CA 0.427 62.347 62.100 -0.301 0.000 0.899 248 T CB -0.025 68.659 68.868 -0.307 0.000 1.089 248 T HN 2.415 nan 8.240 nan 0.000 0.543 249 G N 0.974 109.215 108.800 -0.932 0.000 2.350 249 G HA2 0.314 4.278 3.960 0.007 0.000 0.304 249 G HA3 0.314 4.278 3.960 0.007 0.000 0.304 249 G C -0.375 173.915 174.900 -1.017 0.000 1.421 249 G CA -0.307 43.994 45.100 -1.332 0.000 0.934 249 G HN -0.008 nan 8.290 nan 0.000 0.632 250 N N -2.378 115.300 118.700 -1.703 0.000 2.900 250 N HA -0.202 4.542 4.740 0.007 0.000 0.240 250 N C 0.549 175.783 175.510 -0.459 0.000 0.953 250 N CA 1.376 53.811 53.050 -1.024 0.000 0.950 250 N CB -0.652 37.461 38.487 -0.623 0.000 1.102 250 N HN 1.042 nan 8.380 nan 0.000 0.593 251 L N 2.257 123.277 121.223 -0.339 0.000 2.369 251 L HA 0.311 4.655 4.340 0.007 0.000 0.279 251 L C 0.057 176.832 176.870 -0.158 0.000 1.108 251 L CA -0.180 54.543 54.840 -0.196 0.000 0.852 251 L CB 0.715 42.656 42.059 -0.197 0.000 1.169 251 L HN 0.021 nan 8.230 nan 0.000 0.452 252 I N 5.925 126.408 120.570 -0.145 0.000 2.256 252 I HA 0.487 4.661 4.170 0.007 0.000 0.294 252 I C 1.055 177.162 176.117 -0.017 0.000 1.127 252 I CA -0.414 60.813 61.300 -0.120 0.000 1.247 252 I CB -0.610 37.286 38.000 -0.173 0.000 1.460 252 I HN 0.937 nan 8.210 nan 0.000 0.511 253 A N 7.771 130.519 122.820 -0.120 0.000 2.366 253 A HA 0.651 4.975 4.320 0.007 0.000 0.249 253 A C -2.395 175.222 177.584 0.054 0.000 1.084 253 A CA -1.170 50.764 52.037 -0.170 0.000 0.794 253 A CB -0.242 18.474 19.000 -0.473 0.000 1.034 253 A HN 0.577 nan 8.150 nan 0.000 0.491 254 P HA 0.046 nan 4.420 nan 0.000 0.271 254 P C -0.213 177.261 177.300 0.291 0.000 1.216 254 P CA -0.006 63.182 63.100 0.146 0.000 0.771 254 P CB 0.512 32.212 31.700 -0.001 0.000 0.864 255 W N 4.384 125.691 121.300 0.013 0.000 3.033 255 W HA 0.245 4.908 4.660 0.007 0.000 0.250 255 W C -0.603 175.646 176.519 -0.451 0.000 1.105 255 W CA 0.788 58.089 57.345 -0.073 0.000 1.655 255 W CB -0.337 29.178 29.460 0.091 0.000 1.001 255 W HN 0.216 nan 8.180 nan 0.000 0.653 256 Y N 0.504 120.684 120.300 -0.201 0.000 2.429 256 Y HA 0.630 5.184 4.550 0.007 0.000 0.342 256 Y C 0.489 175.919 175.900 -0.783 0.000 1.004 256 Y CA -0.681 57.057 58.100 -0.604 0.000 1.075 256 Y CB 1.519 39.565 38.460 -0.690 0.000 1.214 256 Y HN -0.068 nan 8.280 nan 0.000 0.455 257 A N 2.214 124.408 122.820 -1.044 0.000 2.387 257 A HA 0.912 5.236 4.320 0.007 0.000 0.298 257 A C -1.897 174.926 177.584 -1.268 0.000 1.165 257 A CA -0.686 50.740 52.037 -1.018 0.000 0.814 257 A CB 0.946 19.417 19.000 -0.881 0.000 1.357 257 A HN 0.553 nan 8.150 nan 0.000 0.443 258 F N -0.296 119.453 119.950 -0.336 0.000 2.507 258 F HA 0.644 5.175 4.527 0.008 0.000 0.325 258 F C 0.557 176.357 175.800 -0.000 0.000 1.116 258 F CA -0.484 57.346 58.000 -0.285 0.000 0.930 258 F CB 2.204 40.897 39.000 -0.513 0.000 1.146 258 F HN 0.646 nan 8.300 nan 0.000 0.447 259 A N 5.473 128.445 122.820 0.253 0.000 2.260 259 A HA 0.852 5.176 4.320 0.007 0.000 0.314 259 A C -0.773 176.857 177.584 0.077 0.000 1.257 259 A CA -0.556 51.601 52.037 0.201 0.000 0.871 259 A CB 0.567 19.642 19.000 0.125 0.000 1.166 259 A HN 0.855 nan 8.150 nan 0.000 0.522 260 L N 0.215 121.508 121.223 0.116 0.000 2.359 260 L HA 0.734 5.079 4.340 0.007 0.000 0.256 260 L C -1.466 175.463 176.870 0.098 0.000 1.026 260 L CA -1.088 53.831 54.840 0.132 0.000 0.828 260 L CB 2.261 44.471 42.059 0.252 0.000 1.406 260 L HN 0.469 nan 8.230 nan 0.000 0.413 261 N N 1.513 120.253 118.700 0.067 0.000 2.524 261 N HA 0.339 5.083 4.740 0.007 0.000 0.261 261 N C -1.260 174.250 175.510 0.001 0.000 0.998 261 N CA -0.443 52.627 53.050 0.032 0.000 0.915 261 N CB 2.049 40.542 38.487 0.011 0.000 1.187 261 N HN 0.585 nan 8.380 nan 0.000 0.507 262 K N 0.651 121.063 120.400 0.020 0.000 2.322 262 K HA 0.278 4.603 4.320 0.007 0.000 0.283 262 K C 1.143 177.732 176.600 -0.018 0.000 1.042 262 K CA -0.388 55.898 56.287 -0.002 0.000 0.958 262 K CB 1.071 33.593 32.500 0.036 0.000 0.984 262 K HN 0.465 nan 8.250 nan 0.000 0.473 263 G N 1.457 110.227 108.800 -0.050 0.000 2.735 263 G HA2 0.051 4.015 3.960 0.007 0.000 0.192 263 G HA3 0.051 4.015 3.960 0.007 0.000 0.192 263 G C -0.476 174.416 174.900 -0.014 0.000 1.547 263 G CA -0.582 44.495 45.100 -0.038 0.000 1.080 263 G HN 0.602 nan 8.290 nan 0.000 0.569 264 S N 0.606 116.299 115.700 -0.012 0.000 2.616 264 S HA 0.428 4.902 4.470 0.007 0.000 0.277 264 S C -0.531 174.070 174.600 0.002 0.000 1.234 264 S CA -0.643 57.558 58.200 0.000 0.000 1.028 264 S CB 1.423 64.625 63.200 0.002 0.000 0.988 264 S HN 0.667 nan 8.310 nan 0.000 0.522 265 D N 0.823 121.229 120.400 0.011 0.000 2.341 265 D HA 0.402 5.047 4.640 0.007 0.000 0.235 265 D C 0.547 176.856 176.300 0.015 0.000 1.265 265 D CA -0.243 53.766 54.000 0.016 0.000 0.888 265 D CB 0.213 41.024 40.800 0.018 0.000 1.192 265 D HN 0.475 nan 8.370 nan 0.000 0.462 266 S N -1.570 114.143 115.700 0.022 0.000 4.140 266 S HA 0.762 5.236 4.470 0.007 0.000 0.286 266 S C -0.821 173.786 174.600 0.011 0.000 1.074 266 S CA -0.099 58.116 58.200 0.025 0.000 1.289 266 S CB 0.803 64.048 63.200 0.074 0.000 1.584 266 S HN 1.036 nan 8.310 nan 0.000 0.675 267 G N 0.047 108.862 108.800 0.025 0.000 2.649 267 G HA2 0.577 4.541 3.960 0.007 0.000 0.290 267 G HA3 0.577 4.541 3.960 0.007 0.000 0.290 267 G C -1.825 173.088 174.900 0.022 0.000 1.426 267 G CA -0.195 44.902 45.100 -0.006 0.000 0.794 267 G HN 0.799 nan 8.290 nan 0.000 0.483 268 I N 0.709 121.262 120.570 -0.027 0.000 2.378 268 I HA 0.605 4.779 4.170 0.007 0.000 0.291 268 I C 0.603 176.693 176.117 -0.045 0.000 0.992 268 I CA -0.997 60.283 61.300 -0.034 0.000 1.154 268 I CB 0.693 38.634 38.000 -0.099 0.000 1.315 268 I HN 0.877 nan 8.210 nan 0.000 0.448 269 I N 1.856 122.423 120.570 -0.005 0.000 2.412 269 I HA 0.724 4.898 4.170 0.007 0.000 0.296 269 I C 0.155 176.228 176.117 -0.074 0.000 0.987 269 I CA -0.128 61.136 61.300 -0.061 0.000 1.180 269 I CB 1.061 39.023 38.000 -0.063 0.000 1.340 269 I HN 0.752 nan 8.210 nan 0.000 0.455 270 T N 5.009 119.503 114.554 -0.100 0.000 2.743 270 T HA 0.679 5.033 4.350 0.007 0.000 0.292 270 T C -0.133 174.517 174.700 -0.083 0.000 0.972 270 T CA -0.035 62.014 62.100 -0.085 0.000 0.967 270 T CB 0.421 69.245 68.868 -0.072 0.000 0.926 270 T HN 1.250 nan 8.240 nan 0.000 0.459 271 S N 2.378 118.040 115.700 -0.064 0.000 2.558 271 S HA 0.299 4.773 4.470 0.007 0.000 0.277 271 S C -1.102 173.482 174.600 -0.027 0.000 1.143 271 S CA -0.770 57.403 58.200 -0.045 0.000 0.865 271 S CB 1.374 64.537 63.200 -0.063 0.000 1.102 271 S HN 0.478 nan 8.310 nan 0.000 0.454 272 D N 2.095 122.492 120.400 -0.005 0.000 2.342 272 D HA 0.336 4.980 4.640 0.007 0.000 0.221 272 D C 0.761 177.068 176.300 0.012 0.000 1.101 272 D CA 0.211 54.210 54.000 -0.002 0.000 0.837 272 D CB 0.650 41.453 40.800 0.004 0.000 0.938 272 D HN 0.674 nan 8.370 nan 0.000 0.508 273 A N 2.228 125.059 122.820 0.019 0.000 2.371 273 A HA 0.417 4.741 4.320 0.007 0.000 0.257 273 A C -2.102 175.508 177.584 0.044 0.000 1.089 273 A CA -0.950 51.108 52.037 0.035 0.000 0.794 273 A CB 0.098 19.120 19.000 0.037 0.000 1.029 273 A HN -0.072 nan 8.150 nan 0.000 0.488 274 P HA 0.223 nan 4.420 nan 0.000 0.275 274 P C -0.617 176.814 177.300 0.218 0.000 1.227 274 P CA -0.050 63.135 63.100 0.142 0.000 0.781 274 P CB 0.803 32.648 31.700 0.242 0.000 0.906 275 V N 4.923 124.922 119.914 0.143 0.000 2.498 275 V HA 0.217 4.341 4.120 0.007 0.000 0.279 275 V C 0.763 176.940 176.094 0.137 0.000 1.048 275 V CA 0.001 62.371 62.300 0.117 0.000 0.967 275 V CB -0.097 31.714 31.823 -0.020 0.000 0.988 275 V HN 0.629 nan 8.190 nan 0.000 0.473 276 H N 3.116 122.183 119.070 -0.005 0.000 2.869 276 H HA 0.411 4.971 4.556 0.007 0.000 0.342 276 H C -0.016 175.313 175.328 0.002 0.000 1.250 276 H CA -0.947 55.101 56.048 -0.001 0.000 1.217 276 H CB 2.012 31.778 29.762 0.008 0.000 1.917 276 H HN 0.461 nan 8.280 nan 0.000 0.586 277 N N 0.735 119.504 118.700 0.115 0.000 2.280 277 N HA 0.022 4.766 4.740 0.007 0.000 0.192 277 N C 0.758 176.310 175.510 0.070 0.000 1.109 277 N CA 0.102 53.190 53.050 0.062 0.000 0.855 277 N CB 0.093 38.597 38.487 0.029 0.000 0.974 277 N HN 0.402 nan 8.380 nan 0.000 0.482 278 c N 0.445 119.102 118.600 0.094 0.000 2.796 278 c HA 0.244 4.818 4.570 0.007 0.000 0.394 278 c C 0.547 174.671 174.090 0.056 0.000 1.276 278 c CA -0.945 55.422 56.329 0.064 0.000 2.038 278 c CB 0.011 42.554 42.510 0.054 0.000 2.709 278 c HN 0.214 nan 8.230 nan 0.000 0.709 279 D N -0.355 120.069 120.400 0.041 0.000 2.342 279 D HA 0.718 5.362 4.640 0.007 0.000 0.243 279 D C -0.519 175.798 176.300 0.029 0.000 1.019 279 D CA 0.150 54.173 54.000 0.038 0.000 0.864 279 D CB 2.142 42.960 40.800 0.030 0.000 1.315 279 D HN 0.926 nan 8.370 nan 0.000 0.468 280 T N 1.204 115.774 114.554 0.027 0.000 2.868 280 T HA 0.364 4.718 4.350 0.007 0.000 0.306 280 T C 0.414 175.113 174.700 -0.002 0.000 1.224 280 T CA -0.437 61.669 62.100 0.010 0.000 1.012 280 T CB 1.262 70.132 68.868 0.002 0.000 1.221 280 T HN 0.318 nan 8.240 nan 0.000 0.499 281 R N 0.274 120.767 120.500 -0.013 0.000 2.290 281 R HA 0.316 4.660 4.340 0.007 0.000 0.197 281 R C 0.062 176.336 176.300 -0.042 0.000 0.913 281 R CA 0.106 56.193 56.100 -0.022 0.000 1.040 281 R CB 0.351 30.640 30.300 -0.018 0.000 0.992 281 R HN 0.464 nan 8.270 nan 0.000 0.500 282 c N 0.920 119.490 118.600 -0.049 0.000 2.516 282 c HA 0.389 4.963 4.570 0.007 0.000 0.338 282 c C -1.340 172.691 174.090 -0.098 0.000 1.132 282 c CA -0.668 55.618 56.329 -0.072 0.000 1.310 282 c CB 1.261 43.745 42.510 -0.043 0.000 1.898 282 c HN 0.262 nan 8.230 nan 0.000 0.452 283 Q N 3.090 122.786 119.800 -0.172 0.000 2.333 283 Q HA 0.735 5.079 4.340 0.007 0.000 0.267 283 Q C -0.111 175.736 176.000 -0.255 0.000 1.012 283 Q CA 0.063 55.731 55.803 -0.225 0.000 0.824 283 Q CB 1.857 30.362 28.738 -0.389 0.000 1.290 283 Q HN 0.900 nan 8.270 nan 0.000 0.449 284 T N 0.583 114.994 114.554 -0.240 0.000 2.930 284 T HA 0.601 4.955 4.350 0.007 0.000 0.290 284 T C -2.048 172.405 174.700 -0.411 0.000 1.052 284 T CA -2.181 59.709 62.100 -0.350 0.000 1.017 284 T CB 1.379 70.066 68.868 -0.302 0.000 1.137 284 T HN 0.398 nan 8.240 nan 0.000 0.511 285 P HA -0.087 nan 4.420 nan 0.000 0.218 285 P C 1.140 178.208 177.300 -0.387 0.000 1.148 285 P CA 1.204 63.994 63.100 -0.517 0.000 0.822 285 P CB -0.021 31.252 31.700 -0.712 0.000 0.784 286 H N -1.759 117.090 119.070 -0.368 0.000 2.482 286 H HA 0.358 4.919 4.556 0.007 0.000 0.286 286 H C 1.434 176.474 175.328 -0.481 0.000 1.017 286 H CA 1.304 57.082 56.048 -0.449 0.000 1.322 286 H CB -0.131 29.221 29.762 -0.684 0.000 1.426 286 H HN 0.140 nan 8.280 nan 0.000 0.546 287 G N -1.060 107.568 108.800 -0.286 0.000 2.322 287 G HA2 0.446 4.410 3.960 0.007 0.000 0.295 287 G HA3 0.446 4.410 3.960 0.007 0.000 0.295 287 G C -1.474 173.410 174.900 -0.027 0.000 1.369 287 G CA -0.348 44.728 45.100 -0.041 0.000 0.821 287 G HN 0.382 nan 8.290 nan 0.000 0.536 288 A N -0.490 122.350 122.820 0.033 0.000 2.316 288 A HA 0.755 5.079 4.320 0.007 0.000 0.284 288 A C 0.084 177.696 177.584 0.047 0.000 1.115 288 A CA -0.352 51.691 52.037 0.010 0.000 0.812 288 A CB 0.395 19.401 19.000 0.010 0.000 1.064 288 A HN 0.818 nan 8.150 nan 0.000 0.489 289 L N 2.609 123.847 121.223 0.024 0.000 2.264 289 L HA 0.233 4.577 4.340 0.007 0.000 0.289 289 L C 0.627 177.511 176.870 0.022 0.000 1.044 289 L CA -0.643 54.222 54.840 0.041 0.000 0.807 289 L CB 0.931 43.013 42.059 0.038 0.000 1.192 289 L HN 0.806 nan 8.230 nan 0.000 0.425 290 N N 2.446 121.161 118.700 0.025 0.000 3.027 290 N HA -0.009 4.735 4.740 0.007 0.000 0.309 290 N C -0.830 174.685 175.510 0.009 0.000 1.222 290 N CA 0.208 53.266 53.050 0.013 0.000 1.187 290 N CB 0.284 38.778 38.487 0.012 0.000 1.458 290 N HN 0.435 nan 8.380 nan 0.000 0.535 291 S N -0.091 115.611 115.700 0.004 0.000 2.498 291 S HA 0.337 4.811 4.470 0.007 0.000 0.317 291 S C 0.587 175.176 174.600 -0.018 0.000 1.090 291 S CA -0.703 57.495 58.200 -0.003 0.000 1.089 291 S CB 1.130 64.334 63.200 0.007 0.000 0.997 291 S HN 0.536 nan 8.310 nan 0.000 0.470 292 S N 2.599 118.285 115.700 -0.024 0.000 2.733 292 S HA 0.355 4.829 4.470 0.007 0.000 0.247 292 S C 0.223 174.791 174.600 -0.054 0.000 1.043 292 S CA -0.395 57.784 58.200 -0.035 0.000 1.066 292 S CB -0.106 63.081 63.200 -0.023 0.000 1.045 292 S HN 0.501 nan 8.310 nan 0.000 0.586 293 L N 1.749 122.941 121.223 -0.053 0.000 2.421 293 L HA 0.386 4.730 4.340 0.007 0.000 0.263 293 L C -1.676 175.088 176.870 -0.177 0.000 1.122 293 L CA -2.177 52.616 54.840 -0.080 0.000 0.804 293 L CB 0.632 42.677 42.059 -0.023 0.000 1.150 293 L HN -0.059 nan 8.230 nan 0.000 0.457 294 P HA 0.000 nan 4.420 nan 0.000 0.220 294 P C -0.579 176.206 177.300 -0.858 0.000 1.152 294 P CA 1.144 63.796 63.100 -0.748 0.000 0.812 294 P CB 0.265 31.210 31.700 -1.257 0.000 0.792 295 F N -0.646 119.310 119.950 0.009 0.000 2.563 295 F HA 0.556 5.087 4.527 0.005 0.000 0.316 295 F C 0.138 175.952 175.800 0.024 0.000 1.076 295 F CA -1.092 56.913 58.000 0.008 0.000 0.921 295 F CB 1.669 40.659 39.000 -0.016 0.000 1.209 295 F HN -0.292 nan 8.300 nan 0.000 0.462 296 Q N 0.152 120.088 119.800 0.226 0.000 2.416 296 Q HA 0.479 4.823 4.340 0.007 0.000 0.281 296 Q C -1.084 175.028 176.000 0.187 0.000 1.067 296 Q CA -0.948 54.966 55.803 0.186 0.000 0.809 296 Q CB 1.848 30.692 28.738 0.176 0.000 1.418 296 Q HN 0.526 nan 8.270 nan 0.000 0.411 297 N N 0.305 119.113 118.700 0.179 0.000 2.291 297 N HA 0.111 4.855 4.740 0.007 0.000 0.244 297 N C -0.208 175.510 175.510 0.347 0.000 1.216 297 N CA -0.126 53.038 53.050 0.190 0.000 0.879 297 N CB 0.426 38.937 38.487 0.040 0.000 1.167 297 N HN 0.332 nan 8.380 nan 0.000 0.515 298 V N -0.230 119.879 119.914 0.325 0.000 2.283 298 V HA -0.035 4.089 4.120 0.007 0.000 0.243 298 V C 0.471 176.730 176.094 0.275 0.000 1.039 298 V CA 1.398 63.870 62.300 0.287 0.000 1.016 298 V CB -0.612 31.361 31.823 0.250 0.000 0.650 298 V HN 0.598 nan 8.190 nan 0.000 0.449 299 H N -1.097 117.990 119.070 0.028 0.000 3.129 299 H HA 0.199 4.759 4.556 0.007 0.000 0.342 299 H C -2.395 172.527 175.328 -0.676 0.000 1.092 299 H CA -0.956 54.923 56.048 -0.282 0.000 1.310 299 H CB 2.548 32.156 29.762 -0.256 0.000 1.932 299 H HN -0.092 nan 8.280 nan 0.000 0.507 300 P HA -0.043 nan 4.420 nan 0.000 0.219 300 P C 0.575 177.729 177.300 -0.243 0.000 1.150 300 P CA 0.493 62.981 63.100 -1.021 0.000 0.814 300 P CB 0.724 31.909 31.700 -0.860 0.000 0.787 301 I N 1.636 122.267 120.570 0.102 0.000 2.306 301 I HA 0.256 4.430 4.170 0.007 0.000 0.288 301 I C 0.663 176.706 176.117 -0.123 0.000 1.036 301 I CA -0.311 60.994 61.300 0.009 0.000 1.221 301 I CB 0.008 38.026 38.000 0.030 0.000 1.385 301 I HN 0.161 nan 8.210 nan 0.000 0.472 302 T N 2.182 116.663 114.554 -0.121 0.000 2.907 302 T HA 0.829 5.183 4.350 0.007 0.000 0.290 302 T C -0.600 174.004 174.700 -0.160 0.000 1.066 302 T CA -0.662 61.342 62.100 -0.160 0.000 1.012 302 T CB 1.935 70.741 68.868 -0.104 0.000 1.184 302 T HN 0.273 nan 8.240 nan 0.000 0.522 303 I N 0.762 121.208 120.570 -0.206 0.000 2.466 303 I HA 0.911 5.085 4.170 0.007 0.000 0.289 303 I C 0.912 176.922 176.117 -0.180 0.000 1.026 303 I CA 0.313 61.490 61.300 -0.205 0.000 1.078 303 I CB 0.398 38.210 38.000 -0.315 0.000 1.249 303 I HN 1.608 nan 8.210 nan 0.000 0.429 304 G N 4.457 113.188 108.800 -0.115 0.000 2.306 304 G HA2 -0.014 3.950 3.960 0.007 0.000 0.262 304 G HA3 -0.014 3.950 3.960 0.007 0.000 0.262 304 G C -0.757 174.110 174.900 -0.055 0.000 1.263 304 G CA -0.787 44.263 45.100 -0.084 0.000 1.088 304 G HN 0.743 nan 8.290 nan 0.000 0.489 305 E N 0.127 120.300 120.200 -0.044 0.000 1.993 305 E HA 0.499 4.853 4.350 0.007 0.000 0.271 305 E C -0.424 176.157 176.600 -0.032 0.000 1.008 305 E CA -0.301 56.079 56.400 -0.033 0.000 0.814 305 E CB 0.694 30.377 29.700 -0.027 0.000 1.098 305 E HN 0.597 nan 8.360 nan 0.000 0.407 306 c N 3.925 122.510 118.600 -0.026 0.000 2.435 306 c HA 0.483 5.057 4.570 0.007 0.000 0.333 306 c C -1.965 172.120 174.090 -0.008 0.000 1.202 306 c CA -1.825 54.495 56.329 -0.015 0.000 1.830 306 c CB 0.633 43.139 42.510 -0.007 0.000 2.326 306 c HN 0.587 nan 8.230 nan 0.000 0.507 307 P HA 0.162 nan 4.420 nan 0.000 0.269 307 P C -0.799 176.532 177.300 0.051 0.000 1.215 307 P CA -0.144 62.943 63.100 -0.021 0.000 0.780 307 P CB 0.421 32.119 31.700 -0.005 0.000 0.898 308 K N 1.593 122.029 120.400 0.061 0.000 2.379 308 K HA 0.102 4.426 4.320 0.007 0.000 0.284 308 K C -0.356 176.386 176.600 0.236 0.000 1.044 308 K CA -0.002 56.382 56.287 0.163 0.000 0.974 308 K CB -0.575 32.050 32.500 0.208 0.000 0.962 308 K HN 0.334 nan 8.250 nan 0.000 0.474 309 Y N 3.123 123.479 120.300 0.093 0.000 2.620 309 Y HA 0.272 4.824 4.550 0.004 0.000 0.330 309 Y C -0.284 175.661 175.900 0.075 0.000 1.186 309 Y CA 0.149 58.295 58.100 0.078 0.000 1.467 309 Y CB 0.444 38.931 38.460 0.044 0.000 1.262 309 Y HN 0.305 nan 8.280 nan 0.000 0.550 310 V N 7.056 126.558 119.914 -0.686 0.000 3.049 310 V HA 0.265 4.389 4.120 0.007 0.000 0.309 310 V C -0.064 175.629 176.094 -0.668 0.000 1.148 310 V CA -1.219 60.776 62.300 -0.508 0.000 0.990 310 V CB 2.461 34.148 31.823 -0.227 0.000 1.039 310 V HN 0.770 nan 8.190 nan 0.000 0.430 311 K N 1.333 121.480 120.400 -0.421 0.000 2.446 311 K HA 0.277 4.601 4.320 0.007 0.000 0.203 311 K C 0.408 176.904 176.600 -0.173 0.000 1.027 311 K CA -0.084 56.032 56.287 -0.285 0.000 1.166 311 K CB 0.452 32.842 32.500 -0.183 0.000 0.869 311 K HN 0.648 nan 8.250 nan 0.000 0.504 312 S N 0.029 115.623 115.700 -0.177 0.000 2.624 312 S HA 0.035 4.509 4.470 0.007 0.000 0.263 312 S C 1.331 175.887 174.600 -0.074 0.000 1.287 312 S CA -0.234 57.893 58.200 -0.122 0.000 0.990 312 S CB 1.392 64.506 63.200 -0.144 0.000 0.950 312 S HN 0.423 nan 8.310 nan 0.000 0.561 313 T N -2.337 112.187 114.554 -0.051 0.000 2.975 313 T HA 0.313 4.667 4.350 0.007 0.000 0.261 313 T C -0.030 174.660 174.700 -0.017 0.000 0.984 313 T CA -0.293 61.792 62.100 -0.024 0.000 0.911 313 T CB -0.102 68.755 68.868 -0.019 0.000 1.127 313 T HN 0.548 nan 8.240 nan 0.000 0.514 314 K N 0.897 121.281 120.400 -0.028 0.000 2.565 314 K HA 0.526 4.850 4.320 0.007 0.000 0.251 314 K C -1.943 174.640 176.600 -0.028 0.000 0.956 314 K CA -0.775 55.502 56.287 -0.018 0.000 0.809 314 K CB 1.566 34.057 32.500 -0.015 0.000 1.267 314 K HN 0.197 nan 8.250 nan 0.000 0.438 315 L N 4.652 125.870 121.223 -0.008 0.000 2.625 315 L HA 0.383 4.727 4.340 0.007 0.000 0.255 315 L C -0.357 176.528 176.870 0.025 0.000 1.493 315 L CA -0.595 54.240 54.840 -0.009 0.000 0.796 315 L CB 1.093 43.144 42.059 -0.013 0.000 1.064 315 L HN 0.501 nan 8.230 nan 0.000 0.516 316 R N 2.201 122.710 120.500 0.015 0.000 2.265 316 R HA 0.493 4.837 4.340 0.007 0.000 0.314 316 R C -0.408 175.907 176.300 0.025 0.000 1.053 316 R CA -0.242 55.872 56.100 0.024 0.000 0.931 316 R CB 1.076 31.386 30.300 0.016 0.000 1.024 316 R HN 0.350 nan 8.270 nan 0.000 0.457 317 M N 4.829 124.451 119.600 0.036 0.000 2.101 317 M HA 0.400 4.884 4.480 0.007 0.000 0.340 317 M C -0.704 175.618 176.300 0.036 0.000 1.057 317 M CA -0.455 54.866 55.300 0.035 0.000 0.984 317 M CB 1.476 34.104 32.600 0.046 0.000 1.560 317 M HN 0.813 nan 8.290 nan 0.000 0.435 318 A N 3.404 126.243 122.820 0.031 0.000 2.540 318 A HA 0.296 4.620 4.320 0.007 0.000 0.239 318 A C 0.927 178.537 177.584 0.043 0.000 1.061 318 A CA 0.594 52.655 52.037 0.039 0.000 0.758 318 A CB -0.145 18.873 19.000 0.030 0.000 0.991 318 A HN 0.994 nan 8.150 nan 0.000 0.502 319 T N -0.027 114.565 114.554 0.063 0.000 2.964 319 T HA 0.401 4.755 4.350 0.007 0.000 0.250 319 T C 0.966 175.701 174.700 0.057 0.000 0.982 319 T CA 0.712 62.841 62.100 0.048 0.000 0.959 319 T CB -0.282 68.612 68.868 0.043 0.000 1.141 319 T HN 1.092 nan 8.240 nan 0.000 0.494 320 G N 1.961 110.840 108.800 0.130 0.000 2.531 320 G HA2 0.671 4.635 3.960 0.007 0.000 0.281 320 G HA3 0.671 4.635 3.960 0.007 0.000 0.281 320 G C -0.270 174.700 174.900 0.118 0.000 1.382 320 G CA -0.971 44.242 45.100 0.188 0.000 1.045 320 G HN 0.688 nan 8.290 nan 0.000 0.533 321 L N -2.362 118.941 121.223 0.134 0.000 2.416 321 L HA 0.712 5.056 4.340 0.007 0.000 0.263 321 L C 0.779 177.671 176.870 0.037 0.000 1.065 321 L CA -1.261 53.610 54.840 0.051 0.000 0.798 321 L CB 0.853 42.920 42.059 0.014 0.000 1.267 321 L HN 0.427 nan 8.230 nan 0.000 0.467 322 R N 1.481 121.969 120.500 -0.020 0.000 2.484 322 R HA 0.019 4.363 4.340 0.007 0.000 0.293 322 R C -0.511 175.800 176.300 0.020 0.000 1.023 322 R CA -0.080 56.012 56.100 -0.013 0.000 1.037 322 R CB 0.077 30.352 30.300 -0.043 0.000 0.951 322 R HN 0.754 nan 8.270 nan 0.000 0.418 323 N N 3.746 122.461 118.700 0.026 0.000 2.408 323 N HA 0.118 4.863 4.740 0.007 0.000 0.257 323 N C -1.474 174.055 175.510 0.032 0.000 1.064 323 N CA -0.317 52.750 53.050 0.028 0.000 0.952 323 N CB 1.249 39.732 38.487 -0.006 0.000 1.093 323 N HN 0.301 nan 8.380 nan 0.000 0.490 324 V N 6.539 126.493 119.914 0.067 0.000 2.320 324 V HA 0.295 4.419 4.120 0.007 0.000 0.268 324 V C -1.599 174.505 176.094 0.017 0.000 1.021 324 V CA -1.057 61.275 62.300 0.053 0.000 0.813 324 V CB 1.209 33.092 31.823 0.100 0.000 1.054 324 V HN 0.595 nan 8.190 nan 0.000 0.444 325 P HA 0.010 nan 4.420 nan 0.000 0.225 325 P C 1.224 178.500 177.300 -0.040 0.000 1.148 325 P CA 1.139 64.211 63.100 -0.047 0.000 0.779 325 P CB 0.067 31.738 31.700 -0.048 0.000 0.780 326 S N 1.044 116.730 115.700 -0.023 0.000 3.636 326 S HA -0.237 4.237 4.470 0.007 0.000 0.142 326 S C 0.774 175.355 174.600 -0.032 0.000 0.328 326 S CA 0.582 58.769 58.200 -0.021 0.000 1.415 326 S CB -1.442 61.752 63.200 -0.011 0.000 1.171 326 S HN 0.431 nan 8.310 nan 0.000 0.260 327 R N 0.000 120.482 120.500 -0.030 0.000 2.786 327 R HA 0.000 4.344 4.340 0.007 0.000 0.208 327 R CA 0.000 56.081 56.100 -0.031 0.000 0.921 327 R CB 0.000 30.283 30.300 -0.029 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535