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 1pl6_1_B DATA FIRST_RESID 1 DATA SEQUENCE AAAAKPNNLS LVVHGPGDLR LENYPIPEPG PNEVLLRXHS VGICGSDVHY DATA SEQUENCE WEYGRIGNFI VKKPXVLGHE ASGTVEKVGS SVKHLKPGDR VAIEPGAPRE DATA SEQUENCE NDEFCKXGRY NLSPSIFFCA TPPDDGNLCR FYKHNAAFCY KLPDNVTFEE DATA SEQUENCE GALIEPLSVG IHACRRGGVT LGHKVLVCGA GPIGXVTLLV AKAXGAAQVV DATA SEQUENCE VTDLSATRLS KAKEIGADLV LQISKESPQE IARKVEGQLG CKPEVTIECT DATA SEQUENCE GAEASIQAGI YATRSGGTLV LVGLGSEXTT VPLLHAAIRE VDIKGVFRYC DATA SEQUENCE NTWPVAISXL ASKSVNVKPL VTHRFPLEKA LEAFETFKKG LGLKIXLKCD DATA SEQUENCE PSDQNP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.002 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 A N 0.051 122.869 122.820 -0.003 0.000 2.332 2 A HA 0.729 5.049 4.320 0.000 0.000 0.258 2 A C 0.889 178.471 177.584 -0.003 0.000 1.087 2 A CA 0.387 52.421 52.037 -0.004 0.000 0.802 2 A CB -0.235 18.761 19.000 -0.006 0.000 1.042 2 A HN 2.561 nan 8.150 nan 0.000 0.489 3 A N 0.394 123.212 122.820 -0.003 0.000 2.507 3 A HA 0.494 4.814 4.320 0.000 0.000 0.235 3 A C 0.916 178.499 177.584 -0.002 0.000 1.070 3 A CA 0.286 52.322 52.037 -0.002 0.000 0.768 3 A CB -0.476 18.523 19.000 -0.002 0.000 1.011 3 A HN 2.228 nan 8.150 nan 0.000 0.502 4 A N 1.842 124.663 122.820 0.002 0.000 2.462 4 A HA 0.462 4.782 4.320 0.000 0.000 0.243 4 A C 0.492 178.076 177.584 0.000 0.000 1.076 4 A CA 0.058 52.097 52.037 0.004 0.000 0.773 4 A CB -0.042 18.963 19.000 0.010 0.000 1.010 4 A HN 0.780 nan 8.150 nan 0.000 0.493 5 K N 1.677 122.075 120.400 -0.003 0.000 2.107 5 K HA 0.476 4.796 4.320 0.000 0.000 0.251 5 K C -1.882 174.715 176.600 -0.004 0.000 1.012 5 K CA -1.142 55.136 56.287 -0.015 0.000 0.920 5 K CB 0.197 32.684 32.500 -0.021 0.000 1.033 5 K HN 0.653 nan 8.250 nan 0.000 0.478 6 P HA 0.124 nan 4.420 nan 0.000 0.274 6 P C -1.205 176.127 177.300 0.055 0.000 1.256 6 P CA -0.493 62.619 63.100 0.019 0.000 0.795 6 P CB 0.486 32.130 31.700 -0.094 0.000 1.038 7 N N -0.653 118.137 118.700 0.150 0.000 2.457 7 N HA 0.346 5.086 4.740 0.000 0.000 0.290 7 N C -0.596 175.066 175.510 0.254 0.000 1.232 7 N CA -0.818 52.321 53.050 0.148 0.000 0.852 7 N CB 0.822 39.374 38.487 0.109 0.000 1.313 7 N HN 0.188 nan 8.380 nan 0.000 0.522 8 N N 0.516 119.343 118.700 0.212 0.000 2.703 8 N HA 0.203 4.943 4.740 0.000 0.000 0.283 8 N C -1.710 173.893 175.510 0.155 0.000 1.851 8 N CA -0.527 52.670 53.050 0.246 0.000 0.826 8 N CB -0.064 38.595 38.487 0.288 0.000 1.239 8 N HN 0.660 nan 8.380 nan 0.000 0.495 9 L N 1.012 122.293 121.223 0.096 0.000 2.540 9 L HA 0.294 4.634 4.340 0.000 0.000 0.276 9 L C -0.286 176.580 176.870 -0.006 0.000 1.212 9 L CA 0.914 55.784 54.840 0.051 0.000 0.893 9 L CB 0.344 42.413 42.059 0.016 0.000 1.138 9 L HN 0.284 nan 8.230 nan 0.000 0.491 10 S N 4.508 120.186 115.700 -0.037 0.000 2.569 10 S HA 0.597 5.067 4.470 0.000 0.000 0.280 10 S C -1.218 173.298 174.600 -0.140 0.000 1.111 10 S CA -0.682 57.425 58.200 -0.155 0.000 0.887 10 S CB 1.746 64.698 63.200 -0.414 0.000 1.095 10 S HN 0.596 nan 8.310 nan 0.000 0.476 11 L N 3.216 124.336 121.223 -0.171 0.000 2.257 11 L HA 0.668 5.008 4.340 0.000 0.000 0.290 11 L C -1.248 175.521 176.870 -0.167 0.000 1.044 11 L CA -0.105 54.621 54.840 -0.189 0.000 0.810 11 L CB 0.522 42.435 42.059 -0.244 0.000 1.193 11 L HN 0.470 nan 8.230 nan 0.000 0.425 12 V N 5.470 125.325 119.914 -0.100 0.000 2.604 12 V HA 0.481 4.601 4.120 0.000 0.000 0.305 12 V C -0.506 175.619 176.094 0.050 0.000 1.043 12 V CA -0.872 61.416 62.300 -0.021 0.000 0.888 12 V CB 1.929 33.811 31.823 0.097 0.000 0.995 12 V HN 0.501 nan 8.190 nan 0.000 0.429 13 V N 4.022 123.959 119.914 0.038 0.000 2.370 13 V HA 0.429 4.549 4.120 0.000 0.000 0.279 13 V C 0.676 176.831 176.094 0.101 0.000 1.029 13 V CA 0.042 62.418 62.300 0.127 0.000 0.870 13 V CB 0.956 32.878 31.823 0.164 0.000 0.984 13 V HN 0.954 nan 8.190 nan 0.000 0.451 14 H N 4.932 124.053 119.070 0.084 0.000 2.582 14 H HA 0.413 4.969 4.556 0.000 0.000 0.269 14 H C 0.836 176.212 175.328 0.081 0.000 0.962 14 H CA 0.720 56.813 56.048 0.075 0.000 1.230 14 H CB 1.503 31.300 29.762 0.060 0.000 1.445 14 H HN 0.813 nan 8.280 nan 0.000 0.528 15 G N 0.599 109.525 108.800 0.210 0.000 2.322 15 G HA2 0.100 4.060 3.960 0.000 0.000 0.295 15 G HA3 0.100 4.060 3.960 0.000 0.000 0.295 15 G C -3.059 171.921 174.900 0.135 0.000 1.369 15 G CA -1.174 44.017 45.100 0.151 0.000 0.821 15 G HN -0.265 nan 8.290 nan 0.000 0.536 16 P HA 0.273 nan 4.420 nan 0.000 0.260 16 P C 1.043 178.307 177.300 -0.061 0.000 1.172 16 P CA 2.108 65.192 63.100 -0.026 0.000 0.760 16 P CB 0.678 32.349 31.700 -0.048 0.000 0.773 17 G N 2.412 111.101 108.800 -0.186 0.000 2.187 17 G HA2 -0.254 3.706 3.960 0.000 0.000 0.261 17 G HA3 -0.254 3.706 3.960 0.000 0.000 0.261 17 G C 0.018 175.015 174.900 0.161 0.000 1.000 17 G CA 0.212 45.217 45.100 -0.157 0.000 0.718 17 G HN 0.636 nan 8.290 nan 0.000 0.519 18 D N -0.245 120.301 120.400 0.243 0.000 2.432 18 D HA 0.505 5.145 4.640 0.000 0.000 0.265 18 D C -0.347 176.091 176.300 0.231 0.000 1.160 18 D CA -0.565 53.556 54.000 0.201 0.000 0.911 18 D CB 0.493 41.375 40.800 0.138 0.000 1.052 18 D HN 0.172 nan 8.370 nan 0.000 0.508 19 L N 3.484 124.799 121.223 0.153 0.000 2.307 19 L HA 0.623 4.963 4.340 0.000 0.000 0.284 19 L C -0.704 176.100 176.870 -0.111 0.000 1.023 19 L CA -0.216 54.576 54.840 -0.081 0.000 0.810 19 L CB 1.050 42.782 42.059 -0.546 0.000 1.231 19 L HN 0.245 nan 8.230 nan 0.000 0.423 20 R N 4.752 125.206 120.500 -0.076 0.000 2.740 20 R HA 0.596 4.936 4.340 0.000 0.000 0.273 20 R C -1.568 174.692 176.300 -0.067 0.000 0.998 20 R CA -0.947 55.111 56.100 -0.071 0.000 0.900 20 R CB 1.794 32.066 30.300 -0.046 0.000 1.223 20 R HN 0.520 nan 8.270 nan 0.000 0.466 21 L N 2.816 123.997 121.223 -0.071 0.000 2.265 21 L HA 0.392 4.732 4.340 0.000 0.000 0.289 21 L C -0.080 176.797 176.870 0.012 0.000 1.033 21 L CA -0.074 54.735 54.840 -0.053 0.000 0.814 21 L CB 0.940 42.955 42.059 -0.074 0.000 1.203 21 L HN 0.717 nan 8.230 nan 0.000 0.423 22 E N 2.054 122.295 120.200 0.069 0.000 2.413 22 E HA 0.322 4.672 4.350 0.000 0.000 0.277 22 E C -1.391 175.331 176.600 0.203 0.000 0.958 22 E CA -1.082 55.398 56.400 0.133 0.000 0.779 22 E CB 1.849 31.665 29.700 0.194 0.000 1.278 22 E HN 0.337 nan 8.360 nan 0.000 0.456 23 N N 0.829 119.637 118.700 0.179 0.000 2.514 23 N HA 0.241 4.981 4.740 0.000 0.000 0.277 23 N C -1.773 173.918 175.510 0.302 0.000 1.126 23 N CA 0.080 53.252 53.050 0.204 0.000 0.978 23 N CB 0.560 39.115 38.487 0.114 0.000 1.106 23 N HN 0.450 nan 8.380 nan 0.000 0.461 24 Y N 1.644 121.977 120.300 0.055 0.000 2.587 24 Y HA 0.485 5.035 4.550 0.000 0.000 0.337 24 Y C -1.817 174.115 175.900 0.053 0.000 1.065 24 Y CA -2.453 55.680 58.100 0.056 0.000 1.126 24 Y CB 1.875 40.377 38.460 0.070 0.000 1.279 24 Y HN 0.531 nan 8.280 nan 0.000 0.489 25 P HA 0.050 nan 4.420 nan 0.000 0.272 25 P C -1.005 176.363 177.300 0.113 0.000 1.240 25 P CA -0.144 63.005 63.100 0.082 0.000 0.791 25 P CB 0.528 32.248 31.700 0.033 0.000 0.978 26 I N 2.481 123.076 120.570 0.042 0.000 2.416 26 I HA 0.200 4.370 4.170 0.000 0.000 0.288 26 I C -1.879 174.243 176.117 0.009 0.000 1.051 26 I CA -2.480 58.824 61.300 0.006 0.000 1.375 26 I CB -0.345 37.569 38.000 -0.144 0.000 1.407 26 I HN 0.207 nan 8.210 nan 0.000 0.516 27 P HA 0.189 nan 4.420 nan 0.000 0.272 27 P C -0.459 176.825 177.300 -0.027 0.000 1.223 27 P CA -0.202 62.905 63.100 0.011 0.000 0.784 27 P CB 0.695 32.400 31.700 0.007 0.000 0.923 28 E N 2.996 123.173 120.200 -0.038 0.000 2.155 28 E HA 0.315 4.665 4.350 0.000 0.000 0.264 28 E C -2.444 174.123 176.600 -0.056 0.000 0.886 28 E CA -2.922 53.450 56.400 -0.046 0.000 0.752 28 E CB 0.490 30.165 29.700 -0.042 0.000 1.133 28 E HN 0.242 nan 8.360 nan 0.000 0.414 29 P HA 0.204 nan 4.420 nan 0.000 0.271 29 P C 0.190 177.454 177.300 -0.061 0.000 1.216 29 P CA -0.233 62.827 63.100 -0.067 0.000 0.771 29 P CB 1.243 32.910 31.700 -0.055 0.000 0.864 30 G N 3.557 112.314 108.800 -0.071 0.000 2.621 30 G HA2 0.222 4.182 3.960 0.000 0.000 0.271 30 G HA3 0.222 4.182 3.960 0.000 0.000 0.271 30 G C -1.597 173.272 174.900 -0.052 0.000 1.236 30 G CA -1.263 43.801 45.100 -0.060 0.000 0.958 30 G HN 0.264 nan 8.290 nan 0.000 0.512 31 P HA -0.100 nan 4.420 nan 0.000 0.217 31 P C 0.748 178.028 177.300 -0.033 0.000 1.148 31 P CA 1.328 64.408 63.100 -0.033 0.000 0.828 31 P CB 0.089 31.772 31.700 -0.028 0.000 0.783 32 N N -1.302 117.373 118.700 -0.041 0.000 2.328 32 N HA 0.132 4.872 4.740 0.000 0.000 0.247 32 N C -0.158 175.323 175.510 -0.050 0.000 1.165 32 N CA -0.072 52.957 53.050 -0.035 0.000 0.873 32 N CB 0.390 38.857 38.487 -0.034 0.000 1.125 32 N HN 0.220 nan 8.380 nan 0.000 0.513 33 E N 0.076 120.239 120.200 -0.062 0.000 2.320 33 E HA 0.580 4.930 4.350 0.000 0.000 0.264 33 E C -0.874 175.690 176.600 -0.059 0.000 0.923 33 E CA -1.211 55.142 56.400 -0.078 0.000 0.796 33 E CB 2.466 32.097 29.700 -0.115 0.000 1.262 33 E HN -0.060 nan 8.360 nan 0.000 0.428 34 V N -0.748 119.137 119.914 -0.048 0.000 2.823 34 V HA 0.585 4.705 4.120 0.000 0.000 0.312 34 V C -1.020 175.067 176.094 -0.011 0.000 1.072 34 V CA -1.149 61.134 62.300 -0.029 0.000 0.937 34 V CB 1.546 33.354 31.823 -0.025 0.000 1.013 34 V HN 0.494 nan 8.190 nan 0.000 0.430 35 L N 4.264 125.496 121.223 0.014 0.000 2.275 35 L HA 0.681 5.021 4.340 0.000 0.000 0.288 35 L C -0.684 176.260 176.870 0.124 0.000 1.046 35 L CA -0.110 54.765 54.840 0.057 0.000 0.805 35 L CB 0.786 42.880 42.059 0.057 0.000 1.193 35 L HN 0.739 nan 8.230 nan 0.000 0.426 36 L N 5.307 126.632 121.223 0.171 0.000 2.329 36 L HA 0.611 4.951 4.340 0.000 0.000 0.279 36 L C 0.208 177.176 176.870 0.162 0.000 1.014 36 L CA -0.717 54.228 54.840 0.175 0.000 0.814 36 L CB 1.763 43.932 42.059 0.183 0.000 1.257 36 L HN 0.692 nan 8.230 nan 0.000 0.424 40 S N 1.462 117.227 115.700 0.109 0.000 2.532 40 S HA 0.657 5.127 4.470 0.000 0.000 0.299 40 S C -0.836 173.798 174.600 0.056 0.000 1.105 40 S CA -0.510 57.755 58.200 0.109 0.000 1.018 40 S CB 2.891 66.246 63.200 0.258 0.000 1.021 40 S HN 0.221 nan 8.310 nan 0.000 0.483 41 V N 2.126 122.051 119.914 0.019 0.000 2.569 41 V HA 0.661 4.781 4.120 0.000 0.000 0.301 41 V C 0.571 176.667 176.094 0.003 0.000 1.044 41 V CA -0.714 61.581 62.300 -0.009 0.000 0.874 41 V CB 1.813 33.608 31.823 -0.046 0.000 1.002 41 V HN 0.968 nan 8.190 nan 0.000 0.424 42 G N 3.995 112.786 108.800 -0.014 0.000 2.444 42 G HA2 0.637 4.597 3.960 0.000 0.000 0.268 42 G HA3 0.637 4.597 3.960 0.000 0.000 0.268 42 G C -0.468 174.396 174.900 -0.059 0.000 1.203 42 G CA -0.542 44.554 45.100 -0.006 0.000 0.835 42 G HN 0.642 nan 8.290 nan 0.000 0.543 43 I N 0.787 121.334 120.570 -0.039 0.000 2.342 43 I HA 0.198 4.368 4.170 0.000 0.000 0.291 43 I C 0.410 176.451 176.117 -0.127 0.000 1.010 43 I CA -0.390 60.811 61.300 -0.165 0.000 1.308 43 I CB 1.187 39.009 38.000 -0.297 0.000 1.400 43 I HN 0.368 nan 8.210 nan 0.000 0.488 44 C N 4.846 124.035 119.300 -0.185 0.000 2.391 44 C HA 0.546 5.006 4.460 0.000 0.000 0.339 44 C C 1.858 176.737 174.990 -0.185 0.000 1.205 44 C CA -0.258 58.733 59.018 -0.045 0.000 1.937 44 C CB 0.792 28.585 27.740 0.087 0.000 2.341 44 C HN 1.027 nan 8.230 nan 0.000 0.516 45 G N 2.645 111.442 108.800 -0.005 0.000 2.485 45 G HA2 -0.175 3.785 3.960 0.000 0.000 0.221 45 G HA3 -0.175 3.785 3.960 0.000 0.000 0.221 45 G C 1.664 176.553 174.900 -0.018 0.000 1.115 45 G CA 1.373 46.458 45.100 -0.025 0.000 0.751 45 G HN 0.763 nan 8.290 nan 0.000 0.567 46 S N 0.218 115.947 115.700 0.048 0.000 2.383 46 S HA -0.066 4.404 4.470 0.000 0.000 0.227 46 S C 2.055 176.760 174.600 0.175 0.000 1.026 46 S CA 1.132 59.358 58.200 0.044 0.000 0.981 46 S CB -0.189 63.043 63.200 0.054 0.000 0.818 46 S HN 0.420 nan 8.310 nan 0.000 0.472 47 D N 1.012 121.553 120.400 0.235 0.000 2.097 47 D HA -0.077 4.563 4.640 0.000 0.000 0.195 47 D C 2.037 178.547 176.300 0.349 0.000 0.989 47 D CA 1.013 55.220 54.000 0.346 0.000 0.827 47 D CB -0.386 40.550 40.800 0.226 0.000 0.966 47 D HN 0.224 nan 8.370 nan 0.000 0.456 48 V N 1.252 121.189 119.914 0.039 0.000 2.407 48 V HA -0.218 3.902 4.120 0.000 0.000 0.248 48 V C 2.399 178.675 176.094 0.302 0.000 1.055 48 V CA 1.422 63.808 62.300 0.143 0.000 1.049 48 V CB -0.620 30.980 31.823 -0.372 0.000 0.662 48 V HN 0.337 nan 8.190 nan 0.000 0.455 49 H N -1.069 118.066 119.070 0.109 0.000 2.389 49 H HA -0.151 4.405 4.556 0.000 0.000 0.299 49 H C 2.295 177.707 175.328 0.139 0.000 1.081 49 H CA 1.973 58.092 56.048 0.117 0.000 1.345 49 H CB -0.074 29.652 29.762 -0.060 0.000 1.393 49 H HN 0.536 nan 8.280 nan 0.000 0.520 50 Y N -1.259 119.265 120.300 0.374 0.000 2.293 50 Y HA -0.239 4.311 4.550 0.000 0.000 0.291 50 Y C 2.520 178.586 175.900 0.277 0.000 1.137 50 Y CA 0.923 59.205 58.100 0.304 0.000 1.202 50 Y CB -0.338 38.267 38.460 0.243 0.000 0.990 50 Y HN 0.309 nan 8.280 nan 0.000 0.537 51 W N 1.666 123.115 121.300 0.247 0.000 2.379 51 W HA -0.142 4.518 4.660 0.000 0.000 0.307 51 W C 1.784 178.305 176.519 0.004 0.000 1.200 51 W CA 1.819 59.240 57.345 0.127 0.000 1.297 51 W CB -0.481 29.074 29.460 0.159 0.000 1.140 51 W HN 0.068 nan 8.180 nan 0.000 0.507 52 E N -1.467 118.538 120.200 -0.325 0.000 2.046 52 E HA -0.199 4.151 4.350 0.000 0.000 0.190 52 E C 1.741 177.853 176.600 -0.812 0.000 0.982 52 E CA 1.669 57.565 56.400 -0.840 0.000 0.800 52 E CB -0.476 28.642 29.700 -0.972 0.000 0.756 52 E HN 0.387 nan 8.360 nan 0.000 0.449 53 Y N -1.235 118.915 120.300 -0.251 0.000 2.444 53 Y HA 0.296 4.846 4.550 0.000 0.000 0.249 53 Y C 1.511 177.422 175.900 0.018 0.000 1.134 53 Y CA 0.201 58.212 58.100 -0.149 0.000 1.261 53 Y CB 1.184 39.507 38.460 -0.230 0.000 1.143 53 Y HN 0.107 nan 8.280 nan 0.000 0.523 54 G N 1.510 110.440 108.800 0.216 0.000 2.168 54 G HA2 -0.307 3.653 3.960 0.000 0.000 0.263 54 G HA3 -0.307 3.653 3.960 0.000 0.000 0.263 54 G C 0.242 175.365 174.900 0.372 0.000 0.977 54 G CA 0.599 45.862 45.100 0.272 0.000 0.659 54 G HN 0.529 nan 8.290 nan 0.000 0.533 55 R N -1.749 119.005 120.500 0.423 0.000 2.774 55 R HA 0.720 5.060 4.340 0.000 0.000 0.279 55 R C -1.657 174.771 176.300 0.214 0.000 1.022 55 R CA -1.202 55.146 56.100 0.412 0.000 0.855 55 R CB 0.732 31.198 30.300 0.276 0.000 1.279 55 R HN 0.399 nan 8.270 nan 0.000 0.485 56 I N 1.574 122.218 120.570 0.125 0.000 2.560 56 I HA 0.418 4.588 4.170 0.000 0.000 0.283 56 I C 0.594 176.758 176.117 0.078 0.000 1.115 56 I CA 0.093 61.315 61.300 -0.131 0.000 1.066 56 I CB 1.555 39.291 38.000 -0.439 0.000 1.221 56 I HN 1.142 nan 8.210 nan 0.000 0.450 57 G N 6.043 114.864 108.800 0.033 0.000 2.583 57 G HA2 -0.314 3.646 3.960 0.000 0.000 0.292 57 G HA3 -0.314 3.646 3.960 0.000 0.000 0.292 57 G C 0.484 175.454 174.900 0.116 0.000 1.203 57 G CA 0.390 45.539 45.100 0.080 0.000 0.987 57 G HN 0.618 nan 8.290 nan 0.000 0.554 58 N N 0.704 119.470 118.700 0.111 0.000 2.314 58 N HA 0.199 4.939 4.740 0.000 0.000 0.200 58 N C -0.081 175.369 175.510 -0.100 0.000 1.135 58 N CA 0.290 53.327 53.050 -0.021 0.000 0.835 58 N CB 0.033 38.445 38.487 -0.124 0.000 0.989 58 N HN 0.277 nan 8.380 nan 0.000 0.478 59 F N 1.638 121.637 119.950 0.081 0.000 2.377 59 F HA 0.370 4.897 4.527 0.000 0.000 0.360 59 F C 0.662 176.588 175.800 0.211 0.000 1.147 59 F CA -0.721 57.357 58.000 0.131 0.000 1.170 59 F CB 0.487 39.593 39.000 0.176 0.000 1.339 59 F HN -0.098 nan 8.300 nan 0.000 0.552 60 I N 2.807 123.505 120.570 0.214 0.000 2.493 60 I HA 0.544 4.714 4.170 0.000 0.000 0.298 60 I C -0.932 175.268 176.117 0.138 0.000 0.998 60 I CA -0.942 60.482 61.300 0.207 0.000 1.137 60 I CB 1.621 39.698 38.000 0.128 0.000 1.310 60 I HN 0.041 nan 8.210 nan 0.000 0.445 61 V N 8.029 128.031 119.914 0.146 0.000 2.381 61 V HA 0.132 4.252 4.120 0.000 0.000 0.257 61 V C 0.928 177.058 176.094 0.060 0.000 1.057 61 V CA 0.167 62.506 62.300 0.065 0.000 1.013 61 V CB 0.034 31.902 31.823 0.076 0.000 1.069 61 V HN 0.814 nan 8.190 nan 0.000 0.484 62 K N 3.571 123.992 120.400 0.036 0.000 2.323 62 K HA 0.127 4.447 4.320 0.000 0.000 0.197 62 K C 0.536 177.148 176.600 0.020 0.000 1.043 62 K CA 0.395 56.701 56.287 0.031 0.000 0.997 62 K CB 0.333 32.846 32.500 0.021 0.000 0.807 62 K HN 0.747 nan 8.250 nan 0.000 0.497 63 K N 0.400 120.803 120.400 0.006 0.000 2.477 63 K HA 0.420 4.740 4.320 0.000 0.000 0.255 63 K C -3.092 173.477 176.600 -0.051 0.000 0.952 63 K CA -2.091 54.188 56.287 -0.012 0.000 0.826 63 K CB 1.468 33.966 32.500 -0.003 0.000 1.331 63 K HN -0.351 nan 8.250 nan 0.000 0.437 67 L N 2.916 124.107 121.223 -0.052 0.000 2.567 67 L HA 0.914 5.254 4.340 0.000 0.000 0.238 67 L C 0.959 177.848 176.870 0.031 0.000 1.168 67 L CA 0.308 55.169 54.840 0.035 0.000 0.817 67 L CB 1.030 43.153 42.059 0.106 0.000 1.409 67 L HN 1.111 nan 8.230 nan 0.000 0.502 68 G N 0.223 109.094 108.800 0.118 0.000 3.190 68 G HA2 -0.092 3.868 3.960 0.000 0.000 0.686 68 G HA3 -0.092 3.868 3.960 0.000 0.000 0.686 68 G C -0.379 174.556 174.900 0.059 0.000 1.033 68 G CA -0.041 45.084 45.100 0.041 0.000 0.797 68 G HN 1.113 nan 8.290 nan 0.000 0.567 69 H N -0.265 118.785 119.070 -0.033 0.000 3.770 69 H HA 0.176 4.733 4.556 0.000 0.000 0.264 69 H C -0.003 175.327 175.328 0.003 0.000 1.164 69 H CA 0.413 56.422 56.048 -0.065 0.000 1.158 69 H CB 0.593 30.352 29.762 -0.005 0.000 1.653 69 H HN 0.556 nan 8.280 nan 0.000 0.795 70 E N 1.957 122.003 120.200 -0.257 0.000 2.042 70 E HA 0.667 5.017 4.350 0.000 0.000 0.260 70 E C -0.667 175.921 176.600 -0.019 0.000 0.975 70 E CA -0.433 55.923 56.400 -0.073 0.000 0.799 70 E CB 1.535 31.163 29.700 -0.119 0.000 1.131 70 E HN 0.467 nan 8.360 nan 0.000 0.423 71 A N 1.967 124.807 122.820 0.034 0.000 2.564 71 A HA 0.821 5.141 4.320 0.000 0.000 0.288 71 A C -0.753 176.897 177.584 0.110 0.000 1.164 71 A CA -0.710 51.348 52.037 0.035 0.000 0.712 71 A CB 1.847 20.811 19.000 -0.059 0.000 1.303 71 A HN 0.445 nan 8.150 nan 0.000 0.418 72 S N -1.182 114.598 115.700 0.134 0.000 2.618 72 S HA 0.960 5.430 4.470 0.000 0.000 0.277 72 S C -0.183 174.547 174.600 0.217 0.000 1.138 72 S CA -0.060 58.272 58.200 0.219 0.000 0.844 72 S CB 1.487 64.871 63.200 0.307 0.000 1.127 72 S HN 2.496 nan 8.310 nan 0.000 0.474 73 G N -0.040 108.927 108.800 0.279 0.000 2.490 73 G HA2 0.600 4.560 3.960 0.000 0.000 0.308 73 G HA3 0.600 4.560 3.960 0.000 0.000 0.308 73 G C -1.626 173.455 174.900 0.302 0.000 1.286 73 G CA -0.575 44.646 45.100 0.201 0.000 0.825 73 G HN 0.864 nan 8.290 nan 0.000 0.479 74 T N 0.486 115.152 114.554 0.187 0.000 2.807 74 T HA 0.518 4.868 4.350 0.000 0.000 0.279 74 T C 0.071 174.852 174.700 0.134 0.000 0.993 74 T CA -0.315 61.903 62.100 0.197 0.000 0.970 74 T CB 1.783 70.760 68.868 0.182 0.000 0.950 74 T HN 0.507 nan 8.240 nan 0.000 0.441 75 V N 3.545 123.526 119.914 0.110 0.000 2.485 75 V HA 0.071 4.191 4.120 0.000 0.000 0.287 75 V C 1.387 177.534 176.094 0.090 0.000 1.022 75 V CA 0.391 62.739 62.300 0.080 0.000 1.067 75 V CB 0.698 32.540 31.823 0.032 0.000 0.967 75 V HN 0.956 nan 8.190 nan 0.000 0.479 76 E N 4.383 124.650 120.200 0.111 0.000 2.162 76 E HA 0.166 4.516 4.350 0.000 0.000 0.193 76 E C 0.701 177.341 176.600 0.068 0.000 0.953 76 E CA 0.632 57.107 56.400 0.125 0.000 0.849 76 E CB 0.411 30.248 29.700 0.229 0.000 0.810 76 E HN 0.650 nan 8.360 nan 0.000 0.470 77 K N -0.053 120.375 120.400 0.047 0.000 2.546 77 K HA 0.413 4.733 4.320 0.000 0.000 0.264 77 K C -1.627 174.970 176.600 -0.005 0.000 0.937 77 K CA -0.792 55.502 56.287 0.012 0.000 0.833 77 K CB 2.072 34.572 32.500 -0.001 0.000 1.378 77 K HN -0.008 nan 8.250 nan 0.000 0.432 78 V N -0.001 119.901 119.914 -0.020 0.000 2.769 78 V HA 0.815 4.935 4.120 0.000 0.000 0.312 78 V C 0.281 176.355 176.094 -0.034 0.000 1.061 78 V CA -0.487 61.792 62.300 -0.036 0.000 0.931 78 V CB 1.433 33.225 31.823 -0.052 0.000 1.010 78 V HN 0.820 nan 8.190 nan 0.000 0.433 79 G N 2.162 110.939 108.800 -0.038 0.000 2.636 79 G HA2 0.347 4.307 3.960 0.000 0.000 0.246 79 G HA3 0.347 4.307 3.960 0.000 0.000 0.246 79 G C 1.053 175.937 174.900 -0.028 0.000 1.216 79 G CA 0.167 45.246 45.100 -0.035 0.000 0.854 79 G HN 1.637 nan 8.290 nan 0.000 0.572 80 S N -0.367 115.318 115.700 -0.024 0.000 2.419 80 S HA -0.125 4.345 4.470 0.000 0.000 0.235 80 S C 1.958 176.549 174.600 -0.014 0.000 1.019 80 S CA 1.533 59.722 58.200 -0.019 0.000 0.982 80 S CB -0.083 63.106 63.200 -0.017 0.000 0.789 80 S HN 0.341 nan 8.310 nan 0.000 0.490 81 S N 0.635 116.327 115.700 -0.014 0.000 2.575 81 S HA 0.311 4.781 4.470 0.000 0.000 0.215 81 S C 0.250 174.853 174.600 0.005 0.000 0.966 81 S CA -0.303 57.892 58.200 -0.007 0.000 0.911 81 S CB 0.142 63.336 63.200 -0.010 0.000 0.780 81 S HN 0.353 nan 8.310 nan 0.000 0.514 82 V N 2.719 122.632 119.914 -0.001 0.000 2.488 82 V HA 0.239 4.359 4.120 0.000 0.000 0.277 82 V C 0.673 176.772 176.094 0.010 0.000 1.046 82 V CA 0.207 62.513 62.300 0.010 0.000 0.986 82 V CB 1.216 33.011 31.823 -0.046 0.000 0.989 82 V HN 0.309 nan 8.190 nan 0.000 0.475 83 K N 2.144 122.587 120.400 0.071 0.000 2.464 83 K HA 0.126 4.446 4.320 0.000 0.000 0.206 83 K C 1.386 178.029 176.600 0.072 0.000 1.186 83 K CA -0.077 56.242 56.287 0.052 0.000 0.990 83 K CB 0.324 32.855 32.500 0.051 0.000 1.003 83 K HN 0.895 nan 8.250 nan 0.000 0.562 84 H N 0.360 119.404 119.070 -0.043 0.000 2.539 84 H HA 0.259 4.815 4.556 0.000 0.000 0.269 84 H C 0.201 175.508 175.328 -0.034 0.000 0.980 84 H CA 0.002 56.025 56.048 -0.042 0.000 1.152 84 H CB 0.101 29.826 29.762 -0.062 0.000 1.407 84 H HN -0.008 nan 8.280 nan 0.000 0.564 85 L N 1.516 122.507 121.223 -0.386 0.000 2.371 85 L HA 0.456 4.796 4.340 0.000 0.000 0.262 85 L C -0.569 176.212 176.870 -0.147 0.000 1.006 85 L CA -1.076 53.590 54.840 -0.290 0.000 0.818 85 L CB 2.653 44.462 42.059 -0.416 0.000 1.354 85 L HN 0.127 nan 8.230 nan 0.000 0.415 86 K N 0.687 121.037 120.400 -0.082 0.000 2.509 86 K HA 0.683 5.003 4.320 0.000 0.000 0.266 86 K C -3.021 173.568 176.600 -0.018 0.000 0.987 86 K CA -2.108 54.154 56.287 -0.043 0.000 0.868 86 K CB 1.867 34.352 32.500 -0.025 0.000 1.421 86 K HN 0.053 nan 8.250 nan 0.000 0.444 87 P HA -0.008 nan 4.420 nan 0.000 0.264 87 P C 0.516 177.833 177.300 0.028 0.000 1.183 87 P CA 1.608 64.720 63.100 0.019 0.000 0.763 87 P CB 0.552 32.264 31.700 0.020 0.000 0.807 88 G N 1.918 110.748 108.800 0.049 0.000 2.258 88 G HA2 -0.185 3.775 3.960 0.000 0.000 0.233 88 G HA3 -0.185 3.775 3.960 0.000 0.000 0.233 88 G C -0.067 174.868 174.900 0.058 0.000 1.006 88 G CA -0.353 44.782 45.100 0.058 0.000 0.620 88 G HN 0.508 nan 8.290 nan 0.000 0.511 89 D N 1.426 121.850 120.400 0.039 0.000 2.424 89 D HA 0.398 5.038 4.640 0.000 0.000 0.244 89 D C 0.988 177.325 176.300 0.061 0.000 1.134 89 D CA 0.208 54.225 54.000 0.028 0.000 0.881 89 D CB 0.498 41.299 40.800 0.001 0.000 1.191 89 D HN 0.417 nan 8.370 nan 0.000 0.445 90 R N 0.979 121.497 120.500 0.029 0.000 2.265 90 R HA 0.459 4.799 4.340 0.000 0.000 0.314 90 R C -0.173 176.146 176.300 0.031 0.000 1.053 90 R CA -0.690 55.427 56.100 0.027 0.000 0.931 90 R CB 1.040 31.186 30.300 -0.256 0.000 1.024 90 R HN 0.260 nan 8.270 nan 0.000 0.457 91 V N -0.912 119.075 119.914 0.121 0.000 3.007 91 V HA 0.883 5.003 4.120 0.000 0.000 0.311 91 V C -0.520 175.693 176.094 0.198 0.000 1.120 91 V CA -1.245 61.140 62.300 0.141 0.000 0.980 91 V CB 2.015 33.916 31.823 0.130 0.000 1.033 91 V HN 0.801 nan 8.190 nan 0.000 0.429 92 A N 3.707 126.685 122.820 0.264 0.000 2.301 92 A HA 0.878 5.198 4.320 0.000 0.000 0.312 92 A C -0.430 177.377 177.584 0.371 0.000 1.182 92 A CA -0.672 51.572 52.037 0.346 0.000 0.826 92 A CB 0.465 19.721 19.000 0.428 0.000 1.134 92 A HN 0.913 nan 8.150 nan 0.000 0.501 93 I N 1.700 122.432 120.570 0.270 0.000 2.321 93 I HA 0.218 4.388 4.170 0.000 0.000 0.291 93 I C 0.391 176.450 176.117 -0.097 0.000 0.998 93 I CA -0.088 61.249 61.300 0.063 0.000 1.227 93 I CB 1.540 39.491 38.000 -0.081 0.000 1.368 93 I HN 0.789 nan 8.210 nan 0.000 0.466 94 E N 9.287 129.245 120.200 -0.403 0.000 2.105 94 E HA 0.217 4.567 4.350 0.000 0.000 0.285 94 E C -1.648 174.810 176.600 -0.236 0.000 1.055 94 E CA -1.815 54.017 56.400 -0.946 0.000 0.843 94 E CB 1.064 30.104 29.700 -1.099 0.000 1.067 94 E HN 0.350 nan 8.360 nan 0.000 0.398 95 P HA -0.076 nan 4.420 nan 0.000 0.222 95 P C 0.398 177.477 177.300 -0.368 0.000 1.147 95 P CA 0.537 63.434 63.100 -0.339 0.000 0.790 95 P CB 0.211 31.515 31.700 -0.661 0.000 0.780 96 G N 0.210 108.883 108.800 -0.212 0.000 2.356 96 G HA2 0.507 4.467 3.960 0.000 0.000 0.312 96 G HA3 0.507 4.467 3.960 0.000 0.000 0.312 96 G C -0.723 174.003 174.900 -0.289 0.000 1.096 96 G CA -0.196 44.935 45.100 0.051 0.000 0.950 96 G HN 0.292 nan 8.290 nan 0.000 0.428 97 A N 5.127 127.785 122.820 -0.269 0.000 2.311 97 A HA 0.803 5.123 4.320 0.000 0.000 0.306 97 A C -2.633 174.785 177.584 -0.278 0.000 1.189 97 A CA -1.569 50.023 52.037 -0.742 0.000 0.791 97 A CB 1.672 20.273 19.000 -0.665 0.000 1.172 97 A HN 0.469 nan 8.150 nan 0.000 0.481 98 P HA 0.139 nan 4.420 nan 0.000 0.265 98 P C 0.513 177.819 177.300 0.010 0.000 1.193 98 P CA 0.087 63.186 63.100 -0.002 0.000 0.765 98 P CB 0.611 32.352 31.700 0.067 0.000 0.823 99 R N 1.472 122.007 120.500 0.059 0.000 2.223 99 R HA 0.046 4.386 4.340 0.000 0.000 0.198 99 R C 0.575 176.904 176.300 0.048 0.000 0.984 99 R CA 0.707 56.833 56.100 0.043 0.000 1.018 99 R CB 0.337 30.679 30.300 0.069 0.000 0.945 99 R HN 0.656 nan 8.270 nan 0.000 0.479 100 E N -0.551 119.693 120.200 0.073 0.000 2.356 100 E HA 0.156 4.506 4.350 0.000 0.000 0.275 100 E C -1.295 175.361 176.600 0.095 0.000 0.904 100 E CA -0.921 55.523 56.400 0.073 0.000 0.757 100 E CB 0.937 30.680 29.700 0.072 0.000 1.232 100 E HN -0.256 nan 8.360 nan 0.000 0.442 101 N N 2.442 121.190 118.700 0.079 0.000 3.050 101 N HA 0.045 4.785 4.740 0.000 0.000 0.289 101 N C -1.177 174.386 175.510 0.089 0.000 1.209 101 N CA -0.148 52.955 53.050 0.090 0.000 1.154 101 N CB -0.144 38.382 38.487 0.065 0.000 1.444 101 N HN 0.551 nan 8.380 nan 0.000 0.529 102 D N -0.382 120.090 120.400 0.121 0.000 2.478 102 D HA 0.115 4.755 4.640 0.000 0.000 0.274 102 D C 0.946 177.285 176.300 0.066 0.000 1.234 102 D CA -0.266 53.795 54.000 0.102 0.000 1.069 102 D CB 0.528 41.424 40.800 0.161 0.000 1.113 102 D HN -0.008 nan 8.370 nan 0.000 0.571 103 E N -0.702 119.473 120.200 -0.041 0.000 2.153 103 E HA -0.105 4.245 4.350 0.000 0.000 0.194 103 E C 1.909 178.414 176.600 -0.158 0.000 0.988 103 E CA 0.782 57.093 56.400 -0.149 0.000 0.811 103 E CB -0.466 29.063 29.700 -0.284 0.000 0.746 103 E HN 0.523 nan 8.360 nan 0.000 0.466 104 F N 0.186 120.187 119.950 0.085 0.000 2.186 104 F HA -0.196 4.331 4.527 0.000 0.000 0.299 104 F C 2.628 178.517 175.800 0.149 0.000 1.090 104 F CA 0.785 58.846 58.000 0.103 0.000 1.307 104 F CB -0.462 38.599 39.000 0.102 0.000 1.019 104 F HN 0.055 nan 8.300 nan 0.000 0.489 105 C N -0.073 119.429 119.300 0.336 0.000 2.453 105 C HA -0.075 4.385 4.460 0.000 0.000 0.277 105 C C 1.714 176.840 174.990 0.227 0.000 1.262 105 C CA 0.141 59.350 59.018 0.320 0.000 1.718 105 C CB -0.865 27.031 27.740 0.261 0.000 2.031 105 C HN 0.232 nan 8.230 nan 0.000 0.480 109 R N 1.241 121.864 120.500 0.206 0.000 2.989 109 R HA 0.239 4.579 4.340 0.000 0.000 0.340 109 R C 1.200 177.593 176.300 0.153 0.000 1.205 109 R CA -0.688 55.491 56.100 0.132 0.000 1.235 109 R CB -0.234 30.190 30.300 0.207 0.000 1.394 109 R HN 0.466 nan 8.270 nan 0.000 0.598 110 Y N 0.231 120.676 120.300 0.242 0.000 2.465 110 Y HA -0.213 4.337 4.550 0.000 0.000 0.289 110 Y C 1.764 177.763 175.900 0.165 0.000 1.150 110 Y CA 1.093 59.329 58.100 0.226 0.000 1.293 110 Y CB -0.553 38.052 38.460 0.243 0.000 0.977 110 Y HN 0.173 nan 8.280 nan 0.000 0.556 111 N N 1.663 120.272 118.700 -0.151 0.000 2.364 111 N HA -0.164 4.576 4.740 0.000 0.000 0.183 111 N C 1.154 176.724 175.510 0.101 0.000 1.022 111 N CA 1.509 54.546 53.050 -0.021 0.000 0.883 111 N CB -0.758 37.612 38.487 -0.194 0.000 0.965 111 N HN 0.565 nan 8.380 nan 0.000 0.438 112 L N 0.164 121.369 121.223 -0.031 0.000 2.592 112 L HA 0.153 4.493 4.340 0.000 0.000 0.227 112 L C 0.933 177.453 176.870 -0.583 0.000 1.127 112 L CA -0.269 54.361 54.840 -0.350 0.000 0.884 112 L CB -0.135 41.588 42.059 -0.559 0.000 1.065 112 L HN 0.012 nan 8.230 nan 0.000 0.457 113 S N 1.078 116.702 115.700 -0.126 0.000 2.509 113 S HA 0.078 4.548 4.470 0.000 0.000 0.287 113 S C -1.244 173.351 174.600 -0.010 0.000 1.248 113 S CA -1.138 57.088 58.200 0.043 0.000 1.089 113 S CB 0.814 64.144 63.200 0.217 0.000 0.900 113 S HN 0.003 nan 8.310 nan 0.000 0.496 114 P HA -0.085 nan 4.420 nan 0.000 0.218 114 P C 0.962 178.299 177.300 0.062 0.000 1.148 114 P CA 1.026 64.124 63.100 -0.004 0.000 0.822 114 P CB 0.017 31.735 31.700 0.030 0.000 0.784 115 S N -1.866 113.891 115.700 0.095 0.000 2.622 115 S HA 0.145 4.615 4.470 0.000 0.000 0.236 115 S C 0.532 175.211 174.600 0.130 0.000 0.956 115 S CA -0.658 57.605 58.200 0.105 0.000 0.971 115 S CB -1.252 62.007 63.200 0.098 0.000 0.782 115 S HN 0.044 nan 8.310 nan 0.000 0.468 116 I N 2.133 122.788 120.570 0.142 0.000 2.813 116 I HA 0.259 4.429 4.170 0.000 0.000 0.287 116 I C -0.043 176.198 176.117 0.206 0.000 1.196 116 I CA -0.693 60.709 61.300 0.169 0.000 1.421 116 I CB 0.502 38.614 38.000 0.186 0.000 1.365 116 I HN 0.396 nan 8.210 nan 0.000 0.591 117 F N 8.135 128.120 119.950 0.058 0.000 2.396 117 F HA 0.441 4.968 4.527 -0.000 0.000 0.343 117 F C -1.319 174.563 175.800 0.136 0.000 1.104 117 F CA -0.383 57.661 58.000 0.073 0.000 1.161 117 F CB 0.820 39.816 39.000 -0.006 0.000 1.146 117 F HN 0.339 nan 8.300 nan 0.000 0.522 118 F N 6.395 125.916 119.950 -0.714 0.000 2.617 118 F HA 0.364 4.891 4.527 0.000 0.000 0.325 118 F C -0.657 174.784 175.800 -0.598 0.000 1.179 118 F CA -1.057 56.669 58.000 -0.457 0.000 0.965 118 F CB 0.535 39.377 39.000 -0.264 0.000 1.232 118 F HN 0.572 nan 8.300 nan 0.000 0.461 119 C N 5.240 124.159 119.300 -0.635 0.000 2.334 119 C HA 0.345 4.805 4.460 0.000 0.000 0.395 119 C C 1.335 176.262 174.990 -0.105 0.000 1.507 119 C CA 0.998 59.842 59.018 -0.290 0.000 1.494 119 C CB -1.095 26.539 27.740 -0.176 0.000 2.509 119 C HN 1.343 nan 8.230 nan 0.000 0.599 120 A N 3.162 125.927 122.820 -0.091 0.000 2.887 120 A HA -0.176 4.144 4.320 0.000 0.000 0.257 120 A C 0.402 177.890 177.584 -0.160 0.000 1.372 120 A CA 1.402 53.396 52.037 -0.070 0.000 0.879 120 A CB -2.147 16.901 19.000 0.081 0.000 1.082 120 A HN 0.906 nan 8.150 nan 0.000 0.703 121 T N 2.759 117.233 114.554 -0.134 0.000 2.809 121 T HA 0.551 4.901 4.350 0.000 0.000 0.296 121 T C -2.423 172.213 174.700 -0.107 0.000 1.015 121 T CA -0.848 61.161 62.100 -0.150 0.000 0.954 121 T CB 1.919 70.707 68.868 -0.133 0.000 0.950 121 T HN 0.347 nan 8.240 nan 0.000 0.450 122 P HA 0.058 nan 4.420 nan 0.000 0.264 122 P C -2.174 175.179 177.300 0.088 0.000 1.179 122 P CA -0.818 62.261 63.100 -0.035 0.000 0.763 122 P CB 0.307 31.991 31.700 -0.026 0.000 0.806 123 P HA 0.141 nan 4.420 nan 0.000 0.258 123 P C -0.611 176.694 177.300 0.008 0.000 1.416 123 P CA 0.119 63.228 63.100 0.015 0.000 0.927 123 P CB 0.361 32.081 31.700 0.033 0.000 1.444 124 D N 1.151 121.518 120.400 -0.054 0.000 2.295 124 D HA 0.140 4.780 4.640 0.000 0.000 0.248 124 D C 0.154 176.410 176.300 -0.073 0.000 1.154 124 D CA 0.153 54.084 54.000 -0.116 0.000 0.857 124 D CB 0.858 41.322 40.800 -0.559 0.000 1.117 124 D HN 0.010 nan 8.370 nan 0.000 0.468 125 D N 1.054 121.508 120.400 0.091 0.000 2.424 125 D HA 0.237 4.877 4.640 0.000 0.000 0.244 125 D C 0.984 177.364 176.300 0.133 0.000 1.134 125 D CA 0.075 54.136 54.000 0.102 0.000 0.881 125 D CB 1.220 42.120 40.800 0.167 0.000 1.191 125 D HN 0.345 nan 8.370 nan 0.000 0.445 126 G N 0.724 109.537 108.800 0.022 0.000 2.494 126 G HA2 0.112 4.072 3.960 0.000 0.000 0.270 126 G HA3 0.112 4.072 3.960 0.000 0.000 0.270 126 G C 0.500 175.298 174.900 -0.170 0.000 1.423 126 G CA -0.591 44.483 45.100 -0.043 0.000 1.055 126 G HN 0.679 nan 8.290 nan 0.000 0.536 127 N N -1.073 117.417 118.700 -0.351 0.000 2.338 127 N HA 0.119 4.859 4.740 0.000 0.000 0.251 127 N C -0.143 175.212 175.510 -0.258 0.000 1.199 127 N CA -0.302 52.436 53.050 -0.520 0.000 0.879 127 N CB 0.520 38.364 38.487 -1.070 0.000 1.159 127 N HN 0.155 nan 8.380 nan 0.000 0.514 128 L N 2.504 123.628 121.223 -0.165 0.000 2.395 128 L HA 0.289 4.629 4.340 0.000 0.000 0.268 128 L C -0.217 176.574 176.870 -0.131 0.000 1.223 128 L CA -0.385 54.382 54.840 -0.121 0.000 1.093 128 L CB -0.449 41.563 42.059 -0.079 0.000 1.349 128 L HN 0.538 nan 8.230 nan 0.000 0.427 129 C N -0.276 118.951 119.300 -0.123 0.000 3.266 129 C HA 0.463 4.923 4.460 0.000 0.000 0.369 129 C C 1.256 176.175 174.990 -0.117 0.000 1.580 129 C CA -1.003 57.955 59.018 -0.101 0.000 1.165 129 C CB 1.819 29.515 27.740 -0.074 0.000 1.835 129 C HN 0.523 nan 8.230 nan 0.000 0.433 130 R N 0.006 120.443 120.500 -0.106 0.000 2.075 130 R HA 0.314 4.654 4.340 0.000 0.000 0.220 130 R C -0.454 175.491 176.300 -0.592 0.000 1.118 130 R CA 1.185 57.093 56.100 -0.321 0.000 0.986 130 R CB -0.413 29.759 30.300 -0.212 0.000 0.884 130 R HN 0.718 nan 8.270 nan 0.000 0.439 131 F N -0.349 119.638 119.950 0.061 0.000 2.529 131 F HA 0.366 4.893 4.527 0.000 0.000 0.320 131 F C -0.639 175.255 175.800 0.157 0.000 1.118 131 F CA -1.253 56.800 58.000 0.088 0.000 0.915 131 F CB 1.756 40.791 39.000 0.058 0.000 1.161 131 F HN -0.151 nan 8.300 nan 0.000 0.445 132 Y N 3.695 124.093 120.300 0.162 0.000 2.479 132 Y HA 0.464 5.014 4.550 0.000 0.000 0.338 132 Y C -1.255 174.708 175.900 0.106 0.000 1.055 132 Y CA -1.401 56.762 58.100 0.105 0.000 1.023 132 Y CB 1.573 40.060 38.460 0.045 0.000 1.287 132 Y HN 0.635 nan 8.280 nan 0.000 0.447 133 K N 3.690 123.746 120.400 -0.574 0.000 2.118 133 K HA 0.692 5.012 4.320 0.000 0.000 0.254 133 K C -1.777 174.451 176.600 -0.620 0.000 0.961 133 K CA -0.730 55.309 56.287 -0.413 0.000 0.876 133 K CB 2.261 34.617 32.500 -0.239 0.000 1.077 133 K HN 0.838 nan 8.250 nan 0.000 0.440 134 H N -0.129 118.705 119.070 -0.393 0.000 3.064 134 H HA 0.187 4.743 4.556 0.000 0.000 0.352 134 H C -1.399 173.836 175.328 -0.154 0.000 1.260 134 H CA -0.707 55.167 56.048 -0.289 0.000 1.160 134 H CB 1.626 31.370 29.762 -0.030 0.000 1.879 134 H HN 0.808 nan 8.280 nan 0.000 0.544 135 N N 2.006 120.444 118.700 -0.436 0.000 2.411 135 N HA -0.039 4.701 4.740 0.000 0.000 0.261 135 N C 0.821 176.315 175.510 -0.026 0.000 1.248 135 N CA 0.832 53.758 53.050 -0.208 0.000 0.885 135 N CB 1.024 39.398 38.487 -0.188 0.000 1.062 135 N HN 0.729 nan 8.380 nan 0.000 0.471 136 A N 4.415 127.228 122.820 -0.011 0.000 2.024 136 A HA -0.106 4.214 4.320 0.000 0.000 0.220 136 A C 2.090 179.703 177.584 0.049 0.000 1.164 136 A CA 1.766 53.820 52.037 0.027 0.000 0.643 136 A CB -0.584 18.443 19.000 0.045 0.000 0.806 136 A HN 0.820 nan 8.150 nan 0.000 0.451 137 A N -1.775 120.997 122.820 -0.081 0.000 2.121 137 A HA 0.144 4.464 4.320 0.000 0.000 0.218 137 A C 1.238 178.346 177.584 -0.792 0.000 1.154 137 A CA 0.846 52.635 52.037 -0.414 0.000 0.679 137 A CB -0.539 18.178 19.000 -0.471 0.000 0.795 137 A HN 0.471 nan 8.150 nan 0.000 0.458 138 F N -1.226 118.577 119.950 -0.246 0.000 2.684 138 F HA 0.258 4.785 4.527 0.000 0.000 0.298 138 F C 0.099 175.800 175.800 -0.165 0.000 1.120 138 F CA -0.553 57.310 58.000 -0.228 0.000 1.332 138 F CB 0.391 39.363 39.000 -0.047 0.000 0.986 138 F HN -0.001 nan 8.300 nan 0.000 0.524 139 C N 0.429 119.608 119.300 -0.202 0.000 2.340 139 C HA 0.542 5.002 4.460 0.000 0.000 0.323 139 C C -0.614 174.251 174.990 -0.209 0.000 1.260 139 C CA -1.013 57.981 59.018 -0.039 0.000 1.464 139 C CB -0.580 27.184 27.740 0.039 0.000 2.156 139 C HN 0.235 nan 8.230 nan 0.000 0.476 140 Y N 1.463 121.829 120.300 0.111 0.000 2.352 140 Y HA 0.411 4.961 4.550 0.000 0.000 0.339 140 Y C 0.507 176.473 175.900 0.110 0.000 0.992 140 Y CA -0.669 57.512 58.100 0.135 0.000 1.100 140 Y CB 0.885 39.470 38.460 0.208 0.000 1.192 140 Y HN 0.531 nan 8.280 nan 0.000 0.458 141 K N 3.748 124.268 120.400 0.200 0.000 2.412 141 K HA 0.245 4.565 4.320 0.000 0.000 0.281 141 K C -0.961 175.696 176.600 0.095 0.000 1.027 141 K CA -0.079 56.274 56.287 0.110 0.000 0.989 141 K CB 0.338 32.879 32.500 0.069 0.000 0.935 141 K HN 0.711 nan 8.250 nan 0.000 0.475 142 L N 6.745 127.984 121.223 0.027 0.000 2.312 142 L HA 0.349 4.689 4.340 0.000 0.000 0.281 142 L C -1.955 174.880 176.870 -0.057 0.000 1.070 142 L CA -2.323 52.500 54.840 -0.029 0.000 0.805 142 L CB 1.244 43.231 42.059 -0.119 0.000 1.174 142 L HN 0.587 nan 8.230 nan 0.000 0.434 143 P HA 0.084 nan 4.420 nan 0.000 0.272 143 P C -0.195 177.054 177.300 -0.085 0.000 1.230 143 P CA -0.396 62.673 63.100 -0.050 0.000 0.788 143 P CB 0.666 32.343 31.700 -0.039 0.000 0.949 144 D N 0.601 120.957 120.400 -0.073 0.000 2.218 144 D HA -0.137 4.503 4.640 0.000 0.000 0.204 144 D C 1.126 177.373 176.300 -0.088 0.000 0.976 144 D CA 1.210 55.158 54.000 -0.086 0.000 0.853 144 D CB -0.464 40.302 40.800 -0.056 0.000 0.939 144 D HN 0.463 nan 8.370 nan 0.000 0.481 145 N N 0.455 119.113 118.700 -0.069 0.000 2.362 145 N HA -0.040 4.700 4.740 0.000 0.000 0.204 145 N C -0.530 174.937 175.510 -0.073 0.000 1.166 145 N CA 0.024 53.037 53.050 -0.062 0.000 0.831 145 N CB 0.259 38.720 38.487 -0.044 0.000 1.008 145 N HN -0.099 nan 8.380 nan 0.000 0.472 146 V N 1.220 121.074 119.914 -0.101 0.000 2.444 146 V HA 0.305 4.425 4.120 0.000 0.000 0.294 146 V C 0.478 176.472 176.094 -0.166 0.000 1.022 146 V CA -0.879 61.355 62.300 -0.109 0.000 0.850 146 V CB 1.363 33.126 31.823 -0.099 0.000 0.992 146 V HN 0.376 nan 8.190 nan 0.000 0.426 147 T N 0.972 115.448 114.554 -0.129 0.000 2.828 147 T HA 0.337 4.687 4.350 0.000 0.000 0.290 147 T C 1.012 175.618 174.700 -0.155 0.000 1.019 147 T CA 0.047 62.059 62.100 -0.147 0.000 1.031 147 T CB 0.507 69.355 68.868 -0.033 0.000 1.001 147 T HN 0.285 nan 8.240 nan 0.000 0.531 148 F N 0.409 120.281 119.950 -0.130 0.000 2.126 148 F HA -0.015 4.512 4.527 -0.000 0.000 0.299 148 F C 2.788 178.569 175.800 -0.032 0.000 1.096 148 F CA 1.584 59.492 58.000 -0.153 0.000 1.255 148 F CB -0.294 38.433 39.000 -0.455 0.000 0.997 148 F HN 0.706 nan 8.300 nan 0.000 0.479 149 E N -0.095 120.217 120.200 0.186 0.000 2.150 149 E HA -0.196 4.154 4.350 0.000 0.000 0.193 149 E C 1.991 178.627 176.600 0.060 0.000 0.985 149 E CA 1.117 57.592 56.400 0.125 0.000 0.814 149 E CB -0.206 29.556 29.700 0.104 0.000 0.752 149 E HN 0.540 nan 8.360 nan 0.000 0.466 150 E N 0.094 120.307 120.200 0.022 0.000 2.106 150 E HA -0.113 4.237 4.350 0.000 0.000 0.192 150 E C 2.181 178.765 176.600 -0.027 0.000 0.984 150 E CA 0.749 57.138 56.400 -0.019 0.000 0.806 150 E CB -0.115 29.559 29.700 -0.044 0.000 0.750 150 E HN 0.286 nan 8.360 nan 0.000 0.458 151 G N 1.178 109.978 108.800 -0.000 0.000 2.418 151 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 151 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 151 G C 1.655 176.597 174.900 0.071 0.000 1.158 151 G CA 0.832 45.951 45.100 0.031 0.000 0.771 151 G HN 0.339 nan 8.290 nan 0.000 0.545 152 A N 0.359 123.232 122.820 0.088 0.000 1.968 152 A HA 0.222 4.542 4.320 0.000 0.000 0.217 152 A C 2.299 179.903 177.584 0.033 0.000 1.169 152 A CA 0.818 52.906 52.037 0.085 0.000 0.638 152 A CB -0.282 18.770 19.000 0.087 0.000 0.812 152 A HN 0.342 nan 8.150 nan 0.000 0.446 153 L N -0.301 120.921 121.223 -0.002 0.000 2.465 153 L HA -0.032 4.308 4.340 0.000 0.000 0.224 153 L C 1.996 178.793 176.870 -0.121 0.000 1.145 153 L CA 0.272 55.089 54.840 -0.038 0.000 0.834 153 L CB -0.354 41.685 42.059 -0.034 0.000 0.944 153 L HN 0.380 nan 8.230 nan 0.000 0.451 154 I N -0.509 119.945 120.570 -0.193 0.000 2.361 154 I HA -0.247 3.923 4.170 0.000 0.000 0.251 154 I C 2.670 178.421 176.117 -0.610 0.000 1.133 154 I CA 0.917 61.935 61.300 -0.470 0.000 1.413 154 I CB -0.219 37.373 38.000 -0.680 0.000 1.073 154 I HN 0.340 nan 8.210 nan 0.000 0.424 155 E N 1.687 121.739 120.200 -0.246 0.000 2.017 155 E HA -0.194 4.156 4.350 0.000 0.000 0.193 155 E C -0.489 176.113 176.600 0.004 0.000 0.997 155 E CA 1.875 58.260 56.400 -0.026 0.000 0.804 155 E CB -1.194 28.670 29.700 0.273 0.000 0.757 155 E HN 0.294 nan 8.360 nan 0.000 0.448 156 P HA -0.129 nan 4.420 nan 0.000 0.217 156 P C 1.945 179.247 177.300 0.004 0.000 1.151 156 P CA 0.805 63.949 63.100 0.073 0.000 0.828 156 P CB -0.162 31.573 31.700 0.059 0.000 0.788 157 L N 0.526 121.692 121.223 -0.095 0.000 2.079 157 L HA -0.128 4.212 4.340 0.000 0.000 0.210 157 L C 2.343 179.131 176.870 -0.137 0.000 1.081 157 L CA 1.978 56.745 54.840 -0.123 0.000 0.752 157 L CB -1.440 40.506 42.059 -0.188 0.000 0.896 157 L HN -0.143 nan 8.230 nan 0.000 0.433 158 S N -1.403 114.137 115.700 -0.267 0.000 2.419 158 S HA -0.128 4.342 4.470 0.000 0.000 0.233 158 S C 1.925 176.601 174.600 0.127 0.000 1.016 158 S CA 1.192 59.244 58.200 -0.247 0.000 0.974 158 S CB -0.308 62.433 63.200 -0.765 0.000 0.786 158 S HN 0.362 nan 8.310 nan 0.000 0.492 159 V N 1.431 121.485 119.914 0.234 0.000 2.358 159 V HA -0.109 4.011 4.120 0.000 0.000 0.246 159 V C 2.592 178.791 176.094 0.175 0.000 1.047 159 V CA 1.873 64.348 62.300 0.291 0.000 1.035 159 V CB -1.364 30.590 31.823 0.218 0.000 0.658 159 V HN 0.571 nan 8.190 nan 0.000 0.452 160 G N -0.179 108.678 108.800 0.095 0.000 2.402 160 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 160 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 160 G C 1.582 176.516 174.900 0.057 0.000 1.162 160 G CA 0.896 46.030 45.100 0.057 0.000 0.777 160 G HN 0.477 nan 8.290 nan 0.000 0.539 161 I N -0.182 120.419 120.570 0.053 0.000 2.202 161 I HA -0.160 4.010 4.170 0.000 0.000 0.242 161 I C 2.521 178.709 176.117 0.118 0.000 1.091 161 I CA 1.418 62.749 61.300 0.053 0.000 1.368 161 I CB -0.322 37.687 38.000 0.014 0.000 1.058 161 I HN 0.178 nan 8.210 nan 0.000 0.410 162 H N 1.114 120.229 119.070 0.075 0.000 2.353 162 H HA -0.118 4.438 4.556 0.000 0.000 0.300 162 H C 2.139 177.505 175.328 0.064 0.000 1.090 162 H CA 1.692 57.796 56.048 0.094 0.000 1.327 162 H CB -0.029 29.825 29.762 0.154 0.000 1.383 162 H HN 0.303 nan 8.280 nan 0.000 0.508 163 A N -0.540 122.317 122.820 0.062 0.000 1.902 163 A HA -0.163 4.157 4.320 0.000 0.000 0.217 163 A C 2.744 180.312 177.584 -0.028 0.000 1.181 163 A CA 1.449 53.477 52.037 -0.014 0.000 0.623 163 A CB -1.144 17.875 19.000 0.033 0.000 0.818 163 A HN 0.623 nan 8.150 nan 0.000 0.443 164 C N -1.159 118.143 119.300 0.003 0.000 2.440 164 C HA -0.015 4.445 4.460 0.000 0.000 0.278 164 C C 2.862 177.850 174.990 -0.002 0.000 1.295 164 C CA 0.900 59.924 59.018 0.009 0.000 1.738 164 C CB -1.300 26.451 27.740 0.019 0.000 1.987 164 C HN 0.595 nan 8.230 nan 0.000 0.492 165 R N 0.507 120.997 120.500 -0.017 0.000 2.073 165 R HA -0.060 4.280 4.340 0.000 0.000 0.234 165 R C 2.483 178.749 176.300 -0.057 0.000 1.134 165 R CA 1.104 57.191 56.100 -0.022 0.000 0.952 165 R CB -0.259 30.038 30.300 -0.005 0.000 0.850 165 R HN 0.532 nan 8.270 nan 0.000 0.433 166 R N -0.347 120.071 120.500 -0.136 0.000 2.152 166 R HA -0.068 4.272 4.340 0.000 0.000 0.232 166 R C 2.111 178.375 176.300 -0.060 0.000 1.117 166 R CA 1.361 57.378 56.100 -0.138 0.000 0.981 166 R CB -0.305 29.855 30.300 -0.234 0.000 0.870 166 R HN 0.333 nan 8.270 nan 0.000 0.451 167 G N -0.494 108.284 108.800 -0.036 0.000 2.712 167 G HA2 0.084 4.044 3.960 0.000 0.000 0.212 167 G HA3 0.084 4.044 3.960 0.000 0.000 0.212 167 G C 0.897 175.818 174.900 0.034 0.000 1.142 167 G CA 0.464 45.562 45.100 -0.004 0.000 0.789 167 G HN 0.451 nan 8.290 nan 0.000 0.535 168 G N -0.616 108.207 108.800 0.039 0.000 2.147 168 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 168 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 168 G C 0.312 175.296 174.900 0.141 0.000 1.005 168 G CA 0.064 45.208 45.100 0.074 0.000 0.713 168 G HN 0.706 nan 8.290 nan 0.000 0.515 169 V N 0.464 120.454 119.914 0.126 0.000 2.557 169 V HA 0.508 4.628 4.120 0.000 0.000 0.301 169 V C 0.979 177.058 176.094 -0.025 0.000 1.026 169 V CA 1.522 63.929 62.300 0.177 0.000 1.137 169 V CB 1.117 33.004 31.823 0.107 0.000 0.917 169 V HN 0.691 nan 8.190 nan 0.000 0.484 170 T N 4.117 118.495 114.554 -0.294 0.000 2.671 170 T HA 0.437 4.787 4.350 0.000 0.000 0.300 170 T C -0.915 173.566 174.700 -0.366 0.000 1.238 170 T CA -0.838 61.060 62.100 -0.337 0.000 1.020 170 T CB 0.993 69.668 68.868 -0.322 0.000 1.503 170 T HN 0.470 nan 8.240 nan 0.000 0.497 171 L N 2.380 123.467 121.223 -0.227 0.000 2.678 171 L HA 0.340 4.680 4.340 0.000 0.000 0.285 171 L C 1.592 178.386 176.870 -0.126 0.000 1.233 171 L CA 2.512 57.270 54.840 -0.137 0.000 0.920 171 L CB -0.275 41.729 42.059 -0.092 0.000 1.176 171 L HN 1.100 nan 8.230 nan 0.000 0.495 172 G N 2.126 110.900 108.800 -0.042 0.000 2.205 172 G HA2 -0.314 3.646 3.960 0.000 0.000 0.261 172 G HA3 -0.314 3.646 3.960 0.000 0.000 0.261 172 G C 0.552 175.517 174.900 0.108 0.000 0.980 172 G CA 0.470 45.581 45.100 0.019 0.000 0.632 172 G HN 0.834 nan 8.290 nan 0.000 0.533 173 H N 0.907 119.976 119.070 -0.001 0.000 2.852 173 H HA 0.335 4.891 4.556 0.000 0.000 0.362 173 H C 0.153 175.481 175.328 0.000 0.000 1.122 173 H CA -0.003 56.045 56.048 -0.001 0.000 1.419 173 H CB 0.511 30.272 29.762 -0.002 0.000 1.401 173 H HN -0.033 nan 8.280 nan 0.000 0.609 174 K N 2.794 123.242 120.400 0.079 0.000 2.265 174 K HA 0.316 4.636 4.320 0.000 0.000 0.267 174 K C -1.031 175.567 176.600 -0.003 0.000 0.994 174 K CA -0.577 55.727 56.287 0.027 0.000 0.860 174 K CB 1.874 34.376 32.500 0.003 0.000 1.099 174 K HN 0.220 nan 8.250 nan 0.000 0.448 175 V N 3.619 123.542 119.914 0.015 0.000 2.604 175 V HA 0.374 4.494 4.120 0.000 0.000 0.305 175 V C -0.713 175.384 176.094 0.004 0.000 1.043 175 V CA -1.162 61.142 62.300 0.005 0.000 0.888 175 V CB 1.991 33.832 31.823 0.030 0.000 0.995 175 V HN 0.564 nan 8.190 nan 0.000 0.429 176 L N 6.092 127.313 121.223 -0.003 0.000 2.287 176 L HA 0.710 5.050 4.340 0.000 0.000 0.287 176 L C -0.605 176.267 176.870 0.004 0.000 1.022 176 L CA 0.069 54.911 54.840 0.002 0.000 0.814 176 L CB 1.583 43.643 42.059 0.002 0.000 1.217 176 L HN 0.439 nan 8.230 nan 0.000 0.420 177 V N 4.990 124.908 119.914 0.007 0.000 2.357 177 V HA 0.314 4.434 4.120 0.000 0.000 0.284 177 V C -0.330 175.768 176.094 0.007 0.000 1.018 177 V CA -0.521 61.783 62.300 0.007 0.000 0.841 177 V CB 1.193 33.021 31.823 0.009 0.000 0.991 177 V HN 0.892 nan 8.190 nan 0.000 0.437 178 C N 4.570 123.874 119.300 0.007 0.000 2.281 178 C HA 0.809 5.269 4.460 0.000 0.000 0.336 178 C C 0.890 175.885 174.990 0.007 0.000 1.217 178 C CA -0.195 58.827 59.018 0.007 0.000 1.730 178 C CB -0.725 27.018 27.740 0.006 0.000 2.338 178 C HN 1.320 nan 8.230 nan 0.000 0.521 179 G N 2.564 111.368 108.800 0.007 0.000 3.233 179 G HA2 0.380 4.340 3.960 0.000 0.000 0.686 179 G HA3 0.380 4.340 3.960 0.000 0.000 0.686 179 G C -0.235 174.669 174.900 0.007 0.000 1.153 179 G CA -0.185 44.919 45.100 0.007 0.000 0.853 179 G HN 1.391 nan 8.290 nan 0.000 0.582 180 A N 1.516 124.338 122.820 0.004 0.000 2.713 180 A HA 0.780 5.100 4.320 0.000 0.000 0.296 180 A C 1.387 178.970 177.584 -0.001 0.000 1.255 180 A CA 1.140 53.177 52.037 0.001 0.000 0.955 180 A CB -0.141 18.858 19.000 -0.002 0.000 1.149 180 A HN 2.151 nan 8.150 nan 0.000 0.538 181 G N 0.292 109.095 108.800 0.004 0.000 2.588 181 G HA2 0.407 4.367 3.960 0.000 0.000 0.278 181 G HA3 0.407 4.367 3.960 0.000 0.000 0.278 181 G C -0.659 174.248 174.900 0.012 0.000 1.307 181 G CA -0.647 44.455 45.100 0.004 0.000 1.016 181 G HN 0.123 nan 8.290 nan 0.000 0.503 182 P HA -0.096 nan 4.420 nan 0.000 0.218 182 P C 1.763 179.084 177.300 0.035 0.000 1.148 182 P CA 0.786 63.904 63.100 0.030 0.000 0.822 182 P CB 0.185 31.915 31.700 0.051 0.000 0.784 183 I N -0.218 120.379 120.570 0.044 0.000 2.286 183 I HA -0.034 4.136 4.170 0.000 0.000 0.245 183 I C 1.903 178.039 176.117 0.031 0.000 1.104 183 I CA 0.816 62.144 61.300 0.045 0.000 1.397 183 I CB -2.068 35.963 38.000 0.051 0.000 1.072 183 I HN -0.087 nan 8.210 nan 0.000 0.417 187 T N 2.314 116.875 114.554 0.012 0.000 2.746 187 T HA -0.077 4.273 4.350 0.000 0.000 0.267 187 T C 1.776 176.481 174.700 0.010 0.000 1.039 187 T CA 2.508 64.617 62.100 0.015 0.000 1.142 187 T CB -0.262 68.618 68.868 0.020 0.000 0.866 187 T HN 0.546 nan 8.240 nan 0.000 0.444 188 L N 1.204 122.431 121.223 0.007 0.000 2.012 188 L HA -0.002 4.338 4.340 0.000 0.000 0.210 188 L C 2.130 179.001 176.870 0.001 0.000 1.073 188 L CA 1.690 56.533 54.840 0.005 0.000 0.748 188 L CB -0.874 41.187 42.059 0.003 0.000 0.891 188 L HN 0.238 nan 8.230 nan 0.000 0.431 189 L N -1.342 119.878 121.223 -0.004 0.000 2.042 189 L HA -0.211 4.129 4.340 0.000 0.000 0.210 189 L C 2.470 179.332 176.870 -0.013 0.000 1.076 189 L CA 1.244 56.078 54.840 -0.011 0.000 0.749 189 L CB -0.719 41.329 42.059 -0.018 0.000 0.893 189 L HN 0.176 nan 8.230 nan 0.000 0.432 190 V N -0.058 119.849 119.914 -0.011 0.000 2.358 190 V HA -0.242 3.878 4.120 0.000 0.000 0.246 190 V C 2.759 178.852 176.094 -0.003 0.000 1.047 190 V CA 1.642 63.935 62.300 -0.012 0.000 1.035 190 V CB -0.795 31.023 31.823 -0.008 0.000 0.658 190 V HN 0.464 nan 8.190 nan 0.000 0.452 191 A N -0.118 122.706 122.820 0.006 0.000 1.883 191 A HA -0.235 4.085 4.320 0.000 0.000 0.217 191 A C 2.309 179.899 177.584 0.010 0.000 1.186 191 A CA 1.856 53.902 52.037 0.015 0.000 0.624 191 A CB -0.415 18.598 19.000 0.023 0.000 0.822 191 A HN 0.456 nan 8.150 nan 0.000 0.444 192 K N -0.010 120.392 120.400 0.004 0.000 2.057 192 K HA 0.058 4.378 4.320 0.000 0.000 0.206 192 K C 1.447 178.043 176.600 -0.007 0.000 1.050 192 K CA 0.803 57.091 56.287 0.000 0.000 0.935 192 K CB -0.814 31.685 32.500 -0.002 0.000 0.715 192 K HN 0.504 nan 8.250 nan 0.000 0.439 196 A N 0.708 123.531 122.820 0.005 0.000 2.511 196 A HA 0.672 4.992 4.320 0.000 0.000 0.242 196 A C 1.690 179.291 177.584 0.029 0.000 1.069 196 A CA 0.990 53.050 52.037 0.038 0.000 0.763 196 A CB 0.743 19.775 19.000 0.053 0.000 1.001 196 A HN 1.282 nan 8.150 nan 0.000 0.498 197 A N 2.049 124.893 122.820 0.040 0.000 1.897 197 A HA 0.087 4.407 4.320 0.000 0.000 0.215 197 A C 1.002 178.600 177.584 0.024 0.000 1.181 197 A CA 1.128 53.181 52.037 0.027 0.000 0.620 197 A CB -0.061 18.958 19.000 0.032 0.000 0.821 197 A HN 0.822 nan 8.150 nan 0.000 0.443 198 Q N -0.639 119.179 119.800 0.030 0.000 2.289 198 Q HA 0.545 4.885 4.340 0.000 0.000 0.270 198 Q C -1.942 174.072 176.000 0.023 0.000 1.038 198 Q CA -0.431 55.385 55.803 0.021 0.000 0.812 198 Q CB 2.589 31.338 28.738 0.018 0.000 1.300 198 Q HN 0.088 nan 8.270 nan 0.000 0.427 199 V N 2.349 122.273 119.914 0.016 0.000 2.444 199 V HA 0.412 4.532 4.120 0.000 0.000 0.294 199 V C -0.279 175.821 176.094 0.010 0.000 1.022 199 V CA -0.721 61.588 62.300 0.015 0.000 0.850 199 V CB 1.937 33.768 31.823 0.014 0.000 0.992 199 V HN 0.522 nan 8.190 nan 0.000 0.426 200 V N 5.640 125.559 119.914 0.009 0.000 2.427 200 V HA 0.568 4.688 4.120 0.000 0.000 0.286 200 V C -0.164 175.934 176.094 0.007 0.000 1.034 200 V CA -0.550 61.755 62.300 0.007 0.000 0.893 200 V CB 1.862 33.690 31.823 0.007 0.000 0.982 200 V HN 0.598 nan 8.190 nan 0.000 0.452 201 V N 3.780 123.698 119.914 0.006 0.000 2.540 201 V HA 0.657 4.777 4.120 0.000 0.000 0.302 201 V C 0.220 176.317 176.094 0.005 0.000 1.035 201 V CA -0.421 61.883 62.300 0.005 0.000 0.873 201 V CB 2.199 34.025 31.823 0.004 0.000 0.992 201 V HN 1.040 nan 8.190 nan 0.000 0.428 202 T N 0.370 114.927 114.554 0.006 0.000 2.940 202 T HA 0.811 5.161 4.350 0.000 0.000 0.288 202 T C -1.025 173.678 174.700 0.005 0.000 1.033 202 T CA -0.571 61.532 62.100 0.006 0.000 1.033 202 T CB 2.468 71.341 68.868 0.008 0.000 1.079 202 T HN 0.781 nan 8.240 nan 0.000 0.496 203 D N 0.161 120.563 120.400 0.004 0.000 2.798 203 D HA 0.120 4.760 4.640 0.000 0.000 0.265 203 D C 0.415 176.716 176.300 0.002 0.000 1.223 203 D CA -0.554 53.448 54.000 0.003 0.000 0.743 203 D CB 1.499 42.299 40.800 0.000 0.000 1.276 203 D HN 0.547 nan 8.370 nan 0.000 0.421 204 L N 0.467 121.691 121.223 0.002 0.000 2.270 204 L HA 0.078 4.418 4.340 0.000 0.000 0.210 204 L C 1.427 178.296 176.870 -0.001 0.000 1.104 204 L CA 0.633 55.474 54.840 0.001 0.000 0.804 204 L CB -0.091 41.970 42.059 0.003 0.000 0.937 204 L HN 0.148 nan 8.230 nan 0.000 0.450 205 S N 0.021 115.719 115.700 -0.003 0.000 2.452 205 S HA 0.461 4.931 4.470 0.000 0.000 0.284 205 S C 1.030 175.627 174.600 -0.005 0.000 1.171 205 S CA -0.177 58.020 58.200 -0.005 0.000 1.064 205 S CB 1.746 64.940 63.200 -0.010 0.000 0.967 205 S HN 0.229 nan 8.310 nan 0.000 0.484 206 A N 4.659 127.476 122.820 -0.004 0.000 1.969 206 A HA 0.013 4.333 4.320 0.000 0.000 0.218 206 A C 2.130 179.711 177.584 -0.005 0.000 1.169 206 A CA 1.978 54.012 52.037 -0.004 0.000 0.635 206 A CB -1.197 17.802 19.000 -0.003 0.000 0.810 206 A HN 0.800 nan 8.150 nan 0.000 0.445 207 T N -0.481 114.069 114.554 -0.007 0.000 2.777 207 T HA -0.100 4.250 4.350 0.000 0.000 0.266 207 T C 2.063 176.756 174.700 -0.010 0.000 1.040 207 T CA 1.401 63.496 62.100 -0.008 0.000 1.141 207 T CB -0.192 68.670 68.868 -0.010 0.000 0.868 207 T HN 0.501 nan 8.240 nan 0.000 0.444 208 R N 0.412 120.905 120.500 -0.012 0.000 2.115 208 R HA 0.117 4.457 4.340 0.000 0.000 0.230 208 R C 2.360 178.654 176.300 -0.009 0.000 1.111 208 R CA 0.796 56.888 56.100 -0.013 0.000 0.976 208 R CB -0.372 29.919 30.300 -0.015 0.000 0.870 208 R HN 0.371 nan 8.270 nan 0.000 0.445 209 L N -0.216 121.003 121.223 -0.006 0.000 2.156 209 L HA -0.112 4.228 4.340 0.000 0.000 0.208 209 L C 2.558 179.425 176.870 -0.005 0.000 1.095 209 L CA 0.873 55.711 54.840 -0.004 0.000 0.770 209 L CB -0.357 41.700 42.059 -0.003 0.000 0.914 209 L HN 0.176 nan 8.230 nan 0.000 0.439 210 S N -0.260 115.436 115.700 -0.006 0.000 2.383 210 S HA -0.172 4.298 4.470 0.000 0.000 0.227 210 S C 2.153 176.749 174.600 -0.007 0.000 1.026 210 S CA 1.172 59.368 58.200 -0.006 0.000 0.981 210 S CB -0.024 63.172 63.200 -0.006 0.000 0.818 210 S HN 0.162 nan 8.310 nan 0.000 0.472 211 K N 1.591 121.986 120.400 -0.008 0.000 2.057 211 K HA 0.124 4.444 4.320 0.000 0.000 0.207 211 K C 2.156 178.752 176.600 -0.007 0.000 1.049 211 K CA 1.371 57.652 56.287 -0.009 0.000 0.931 211 K CB -1.054 31.440 32.500 -0.011 0.000 0.714 211 K HN 0.379 nan 8.250 nan 0.000 0.440 212 A N 1.621 124.437 122.820 -0.006 0.000 1.908 212 A HA -0.162 4.158 4.320 0.000 0.000 0.218 212 A C 2.114 179.695 177.584 -0.004 0.000 1.181 212 A CA 1.532 53.567 52.037 -0.004 0.000 0.627 212 A CB -0.334 18.665 19.000 -0.002 0.000 0.818 212 A HN 0.162 nan 8.150 nan 0.000 0.445 213 K N 0.038 120.435 120.400 -0.004 0.000 2.057 213 K HA -0.151 4.169 4.320 0.000 0.000 0.207 213 K C 1.821 178.418 176.600 -0.005 0.000 1.049 213 K CA 1.689 57.974 56.287 -0.004 0.000 0.931 213 K CB -0.452 32.046 32.500 -0.004 0.000 0.714 213 K HN 0.727 nan 8.250 nan 0.000 0.440 214 E N 0.561 120.757 120.200 -0.006 0.000 2.160 214 E HA -0.170 4.180 4.350 0.000 0.000 0.195 214 E C 1.801 178.396 176.600 -0.008 0.000 0.991 214 E CA 1.250 57.646 56.400 -0.007 0.000 0.810 214 E CB -0.222 29.473 29.700 -0.009 0.000 0.742 214 E HN 0.494 nan 8.360 nan 0.000 0.466 215 I N -4.192 116.373 120.570 -0.008 0.000 3.875 215 I HA 0.403 4.573 4.170 0.000 0.000 0.329 215 I C 1.176 177.289 176.117 -0.007 0.000 1.295 215 I CA 0.402 61.697 61.300 -0.008 0.000 1.129 215 I CB 0.761 38.756 38.000 -0.009 0.000 1.008 215 I HN 0.089 nan 8.210 nan 0.000 0.413 216 G N 1.138 109.935 108.800 -0.005 0.000 2.485 216 G HA2 -0.061 3.900 3.960 0.000 0.000 0.181 216 G HA3 -0.061 3.900 3.960 0.000 0.000 0.181 216 G C 0.496 175.395 174.900 -0.001 0.000 0.999 216 G CA -0.244 44.853 45.100 -0.004 0.000 0.721 216 G HN 0.700 nan 8.290 nan 0.000 0.486 217 A N 0.921 123.741 122.820 -0.001 0.000 2.546 217 A HA 0.453 4.773 4.320 0.000 0.000 0.243 217 A C 1.175 178.760 177.584 0.002 0.000 1.063 217 A CA 1.119 53.157 52.037 0.001 0.000 0.757 217 A CB 0.187 19.188 19.000 0.001 0.000 0.991 217 A HN 0.256 nan 8.150 nan 0.000 0.503 218 D N 1.254 121.656 120.400 0.004 0.000 2.213 218 D HA 0.118 4.758 4.640 0.000 0.000 0.205 218 D C 0.201 176.503 176.300 0.003 0.000 0.961 218 D CA 1.233 55.235 54.000 0.004 0.000 0.853 218 D CB 0.116 40.920 40.800 0.006 0.000 0.967 218 D HN 0.520 nan 8.370 nan 0.000 0.496 219 L N 0.164 121.389 121.223 0.004 0.000 2.434 219 L HA 0.414 4.754 4.340 0.000 0.000 0.260 219 L C -0.732 176.140 176.870 0.003 0.000 0.983 219 L CA -1.043 53.799 54.840 0.003 0.000 0.820 219 L CB 2.884 44.946 42.059 0.004 0.000 1.361 219 L HN -0.261 nan 8.230 nan 0.000 0.410 220 V N 0.112 120.028 119.914 0.002 0.000 3.007 220 V HA 0.704 4.824 4.120 0.000 0.000 0.311 220 V C -1.156 174.939 176.094 0.002 0.000 1.120 220 V CA -0.738 61.563 62.300 0.002 0.000 0.980 220 V CB 2.414 34.237 31.823 0.001 0.000 1.033 220 V HN 0.643 nan 8.190 nan 0.000 0.429 221 L N 2.584 123.809 121.223 0.003 0.000 2.441 221 L HA 0.519 4.859 4.340 0.000 0.000 0.270 221 L C -0.452 176.419 176.870 0.003 0.000 0.973 221 L CA -0.306 54.535 54.840 0.003 0.000 0.842 221 L CB 1.952 44.014 42.059 0.005 0.000 1.239 221 L HN 0.975 nan 8.230 nan 0.000 0.406 222 Q N 3.884 123.685 119.800 0.002 0.000 2.286 222 Q HA 0.363 4.703 4.340 0.000 0.000 0.257 222 Q C -0.859 175.142 176.000 0.002 0.000 0.941 222 Q CA -0.557 55.247 55.803 0.001 0.000 0.912 222 Q CB 1.154 29.892 28.738 0.000 0.000 1.192 222 Q HN 0.410 nan 8.270 nan 0.000 0.410 223 I N 3.680 124.252 120.570 0.003 0.000 2.353 223 I HA 0.115 4.285 4.170 0.000 0.000 0.293 223 I C 0.783 176.902 176.117 0.003 0.000 0.992 223 I CA 0.145 61.447 61.300 0.004 0.000 1.268 223 I CB 0.848 38.852 38.000 0.006 0.000 1.387 223 I HN 0.884 nan 8.210 nan 0.000 0.478 224 S N 6.253 121.954 115.700 0.002 0.000 3.128 224 S HA 0.342 4.812 4.470 0.000 0.000 0.171 224 S C 0.781 175.382 174.600 0.002 0.000 0.707 224 S CA -0.347 57.854 58.200 0.002 0.000 0.851 224 S CB 0.723 63.924 63.200 0.000 0.000 0.872 224 S HN 0.566 nan 8.310 nan 0.000 0.724 225 K N 1.232 121.633 120.400 0.001 0.000 2.506 225 K HA 0.371 4.691 4.320 0.000 0.000 0.204 225 K C -0.888 175.711 176.600 -0.001 0.000 1.045 225 K CA -0.006 56.282 56.287 0.001 0.000 1.074 225 K CB 0.774 33.274 32.500 -0.001 0.000 0.842 225 K HN 0.383 nan 8.250 nan 0.000 0.514 226 E N 1.685 121.885 120.200 -0.001 0.000 2.409 226 E HA 0.001 4.351 4.350 0.000 0.000 0.257 226 E C 0.320 176.920 176.600 -0.000 0.000 1.150 226 E CA -0.009 56.389 56.400 -0.004 0.000 0.942 226 E CB 0.545 30.243 29.700 -0.003 0.000 0.979 226 E HN 0.141 nan 8.360 nan 0.000 0.447 227 S N 0.883 116.578 115.700 -0.007 0.000 2.669 227 S HA 0.267 4.737 4.470 0.000 0.000 0.270 227 S C -1.891 172.717 174.600 0.012 0.000 1.225 227 S CA -1.217 56.982 58.200 -0.002 0.000 0.991 227 S CB 1.203 64.389 63.200 -0.024 0.000 0.987 227 S HN 0.188 nan 8.310 nan 0.000 0.552 228 P HA -0.096 nan 4.420 nan 0.000 0.215 228 P C 1.342 178.696 177.300 0.090 0.000 1.153 228 P CA 1.297 64.468 63.100 0.119 0.000 0.853 228 P CB -0.023 31.816 31.700 0.232 0.000 0.788 229 Q N -0.338 119.413 119.800 -0.081 0.000 2.084 229 Q HA -0.180 4.160 4.340 0.000 0.000 0.202 229 Q C 2.091 178.021 176.000 -0.117 0.000 0.978 229 Q CA 1.551 57.193 55.803 -0.268 0.000 0.844 229 Q CB -0.735 27.739 28.738 -0.440 0.000 0.898 229 Q HN 0.390 nan 8.270 nan 0.000 0.426 230 E N -0.151 120.005 120.200 -0.074 0.000 2.077 230 E HA -0.171 4.179 4.350 0.000 0.000 0.193 230 E C 1.754 178.344 176.600 -0.018 0.000 0.989 230 E CA 0.880 57.254 56.400 -0.044 0.000 0.800 230 E CB -0.057 29.623 29.700 -0.034 0.000 0.746 230 E HN 0.243 nan 8.360 nan 0.000 0.452 231 I N 1.138 121.709 120.570 0.001 0.000 2.179 231 I HA -0.242 3.928 4.170 0.000 0.000 0.242 231 I C 2.470 178.601 176.117 0.023 0.000 1.088 231 I CA 1.261 62.570 61.300 0.015 0.000 1.357 231 I CB -1.486 36.531 38.000 0.028 0.000 1.051 231 I HN 0.050 nan 8.210 nan 0.000 0.409 232 A N 0.717 123.561 122.820 0.039 0.000 1.940 232 A HA -0.222 4.099 4.320 0.000 0.000 0.219 232 A C 2.497 180.096 177.584 0.025 0.000 1.176 232 A CA 1.493 53.563 52.037 0.055 0.000 0.631 232 A CB -0.569 18.496 19.000 0.108 0.000 0.814 232 A HN 0.343 nan 8.150 nan 0.000 0.446 233 R N -0.473 120.026 120.500 -0.002 0.000 2.075 233 R HA -0.081 4.259 4.340 0.000 0.000 0.232 233 R C 2.248 178.547 176.300 -0.002 0.000 1.126 233 R CA 1.539 57.634 56.100 -0.009 0.000 0.963 233 R CB -0.279 30.004 30.300 -0.028 0.000 0.858 233 R HN 0.497 nan 8.270 nan 0.000 0.435 234 K N 0.253 120.652 120.400 -0.002 0.000 2.057 234 K HA -0.115 4.205 4.320 0.000 0.000 0.207 234 K C 2.092 178.695 176.600 0.005 0.000 1.049 234 K CA 1.385 57.672 56.287 0.000 0.000 0.931 234 K CB -0.137 32.364 32.500 0.001 0.000 0.714 234 K HN 0.007 nan 8.250 nan 0.000 0.440 235 V N 1.540 121.460 119.914 0.010 0.000 2.295 235 V HA -0.265 3.855 4.120 0.000 0.000 0.246 235 V C 2.325 178.426 176.094 0.011 0.000 1.049 235 V CA 2.013 64.320 62.300 0.012 0.000 1.024 235 V CB -0.425 31.408 31.823 0.018 0.000 0.648 235 V HN 0.425 nan 8.190 nan 0.000 0.447 236 E N 0.236 120.443 120.200 0.013 0.000 2.110 236 E HA -0.161 4.189 4.350 0.000 0.000 0.193 236 E C 2.254 178.858 176.600 0.007 0.000 0.988 236 E CA 1.297 57.703 56.400 0.011 0.000 0.804 236 E CB -0.435 29.274 29.700 0.015 0.000 0.745 236 E HN 0.572 nan 8.360 nan 0.000 0.458 237 G N 0.477 109.280 108.800 0.005 0.000 2.421 237 G HA2 -0.301 3.659 3.960 0.000 0.000 0.216 237 G HA3 -0.301 3.659 3.960 0.000 0.000 0.216 237 G C 1.478 176.380 174.900 0.003 0.000 1.171 237 G CA 0.779 45.880 45.100 0.002 0.000 0.775 237 G HN 0.279 nan 8.290 nan 0.000 0.543 238 Q N -0.452 119.350 119.800 0.003 0.000 2.079 238 Q HA 0.091 4.431 4.340 0.000 0.000 0.200 238 Q C 2.613 178.615 176.000 0.005 0.000 0.974 238 Q CA 0.804 56.609 55.803 0.004 0.000 0.840 238 Q CB -0.159 28.581 28.738 0.004 0.000 0.898 238 Q HN 0.435 nan 8.270 nan 0.000 0.430 239 L N -1.306 119.920 121.223 0.006 0.000 2.341 239 L HA 0.072 4.412 4.340 0.000 0.000 0.214 239 L C 1.341 178.214 176.870 0.006 0.000 1.115 239 L CA 0.593 55.436 54.840 0.006 0.000 0.820 239 L CB -0.052 42.011 42.059 0.006 0.000 0.944 239 L HN 0.464 nan 8.230 nan 0.000 0.452 240 G N 0.021 108.824 108.800 0.005 0.000 2.143 240 G HA2 -0.294 3.666 3.960 0.000 0.000 0.249 240 G HA3 -0.294 3.666 3.960 0.000 0.000 0.249 240 G C 0.155 175.058 174.900 0.006 0.000 0.981 240 G CA 0.071 45.174 45.100 0.005 0.000 0.665 240 G HN 0.536 nan 8.290 nan 0.000 0.528 241 C N -2.911 116.393 119.300 0.006 0.000 3.165 241 C HA 0.714 5.174 4.460 0.000 0.000 0.345 241 C C -0.195 174.798 174.990 0.005 0.000 1.367 241 C CA -1.596 57.425 59.018 0.005 0.000 1.205 241 C CB 1.026 28.768 27.740 0.004 0.000 1.447 241 C HN 0.452 nan 8.230 nan 0.000 0.451 242 K N 2.050 122.452 120.400 0.003 0.000 2.205 242 K HA 0.534 4.854 4.320 0.000 0.000 0.279 242 K C -2.374 174.216 176.600 -0.016 0.000 1.027 242 K CA -1.021 55.267 56.287 0.003 0.000 0.932 242 K CB 1.092 33.598 32.500 0.010 0.000 1.032 242 K HN 0.593 nan 8.250 nan 0.000 0.466 243 P HA 0.035 nan 4.420 nan 0.000 0.271 243 P C -0.526 176.723 177.300 -0.085 0.000 1.216 243 P CA 0.115 63.189 63.100 -0.044 0.000 0.776 243 P CB 0.893 32.577 31.700 -0.028 0.000 0.881 244 E N 0.741 120.842 120.200 -0.164 0.000 2.208 244 E HA 0.018 4.368 4.350 0.000 0.000 0.193 244 E C 0.176 176.639 176.600 -0.227 0.000 0.988 244 E CA 0.889 57.138 56.400 -0.253 0.000 0.828 244 E CB 0.089 29.467 29.700 -0.535 0.000 0.763 244 E HN 0.236 nan 8.360 nan 0.000 0.478 245 V N 0.290 120.094 119.914 -0.183 0.000 2.760 245 V HA 0.327 4.447 4.120 0.000 0.000 0.309 245 V C -0.465 175.599 176.094 -0.050 0.000 1.077 245 V CA -0.861 61.379 62.300 -0.101 0.000 0.910 245 V CB 2.300 34.080 31.823 -0.070 0.000 1.008 245 V HN -0.119 nan 8.190 nan 0.000 0.424 246 T N 5.535 120.070 114.554 -0.032 0.000 2.824 246 T HA 0.667 5.017 4.350 0.000 0.000 0.282 246 T C -0.521 174.173 174.700 -0.011 0.000 0.993 246 T CA -0.208 61.882 62.100 -0.017 0.000 0.967 246 T CB 1.146 70.007 68.868 -0.013 0.000 0.960 246 T HN 0.428 nan 8.240 nan 0.000 0.441 247 I N 2.728 123.295 120.570 -0.004 0.000 2.390 247 I HA 0.291 4.461 4.170 0.000 0.000 0.283 247 I C 0.194 176.312 176.117 0.001 0.000 1.016 247 I CA -0.796 60.504 61.300 -0.000 0.000 1.151 247 I CB 1.331 39.334 38.000 0.006 0.000 1.293 247 I HN 0.380 nan 8.210 nan 0.000 0.458 248 E N 5.613 125.812 120.200 -0.002 0.000 2.129 248 E HA 0.187 4.537 4.350 0.000 0.000 0.283 248 E C -0.616 175.985 176.600 0.002 0.000 1.080 248 E CA -0.103 56.296 56.400 -0.002 0.000 0.867 248 E CB 1.084 30.779 29.700 -0.008 0.000 1.056 248 E HN 0.655 nan 8.360 nan 0.000 0.404 249 C N 3.137 122.440 119.300 0.006 0.000 2.638 249 C HA 0.167 4.627 4.460 0.000 0.000 0.282 249 C C 1.624 176.619 174.990 0.009 0.000 1.473 249 C CA 0.110 59.134 59.018 0.010 0.000 1.781 249 C CB -1.105 26.644 27.740 0.016 0.000 2.780 249 C HN 0.764 nan 8.230 nan 0.000 0.531 250 T N -4.074 110.482 114.554 0.003 0.000 2.989 250 T HA 0.349 4.699 4.350 0.000 0.000 0.250 250 T C 1.672 176.370 174.700 -0.004 0.000 0.981 250 T CA 1.283 63.385 62.100 0.003 0.000 0.980 250 T CB 0.068 68.938 68.868 0.003 0.000 1.133 250 T HN 0.895 nan 8.240 nan 0.000 0.489 251 G N 1.874 110.669 108.800 -0.009 0.000 2.179 251 G HA2 -0.034 3.926 3.960 0.000 0.000 0.260 251 G HA3 -0.034 3.926 3.960 0.000 0.000 0.260 251 G C 0.319 175.209 174.900 -0.016 0.000 0.977 251 G CA 0.066 45.155 45.100 -0.017 0.000 0.641 251 G HN 1.326 nan 8.290 nan 0.000 0.533 252 A N 0.228 123.042 122.820 -0.010 0.000 2.409 252 A HA 0.683 5.003 4.320 0.000 0.000 0.262 252 A C 1.147 178.725 177.584 -0.010 0.000 1.113 252 A CA 1.091 53.123 52.037 -0.008 0.000 0.790 252 A CB 0.518 19.517 19.000 -0.002 0.000 1.046 252 A HN 0.621 nan 8.150 nan 0.000 0.496 253 E N 2.746 122.939 120.200 -0.011 0.000 2.097 253 E HA -0.232 4.118 4.350 0.000 0.000 0.196 253 E C 1.929 178.524 176.600 -0.008 0.000 1.000 253 E CA 1.674 58.066 56.400 -0.013 0.000 0.804 253 E CB -0.142 29.551 29.700 -0.011 0.000 0.740 253 E HN 0.821 nan 8.360 nan 0.000 0.454 254 A N 0.411 123.233 122.820 0.002 0.000 1.933 254 A HA -0.189 4.131 4.320 0.000 0.000 0.218 254 A C 2.342 179.936 177.584 0.016 0.000 1.175 254 A CA 1.878 53.924 52.037 0.015 0.000 0.628 254 A CB -0.813 18.198 19.000 0.018 0.000 0.814 254 A HN 0.352 nan 8.150 nan 0.000 0.444 255 S N -0.540 115.164 115.700 0.007 0.000 2.368 255 S HA -0.086 4.384 4.470 0.000 0.000 0.224 255 S C 1.882 176.479 174.600 -0.004 0.000 1.029 255 S CA 1.280 59.484 58.200 0.007 0.000 0.988 255 S CB -0.514 62.689 63.200 0.004 0.000 0.838 255 S HN 0.491 nan 8.310 nan 0.000 0.462 256 I N 1.305 121.864 120.570 -0.018 0.000 2.226 256 I HA -0.213 3.957 4.170 0.000 0.000 0.245 256 I C 2.733 178.809 176.117 -0.069 0.000 1.100 256 I CA 1.266 62.544 61.300 -0.037 0.000 1.374 256 I CB -0.407 37.569 38.000 -0.039 0.000 1.057 256 I HN 0.398 nan 8.210 nan 0.000 0.413 257 Q N 0.608 120.366 119.800 -0.072 0.000 2.124 257 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 257 Q C 2.494 178.415 176.000 -0.130 0.000 0.977 257 Q CA 1.663 57.372 55.803 -0.156 0.000 0.850 257 Q CB -0.283 28.422 28.738 -0.056 0.000 0.901 257 Q HN 0.590 nan 8.270 nan 0.000 0.429 258 A N 0.992 123.828 122.820 0.027 0.000 1.933 258 A HA -0.097 4.223 4.320 0.000 0.000 0.218 258 A C 2.291 179.910 177.584 0.058 0.000 1.175 258 A CA 1.565 53.666 52.037 0.107 0.000 0.628 258 A CB -1.096 17.950 19.000 0.077 0.000 0.814 258 A HN 0.475 nan 8.150 nan 0.000 0.444 259 G N 0.060 108.862 108.800 0.002 0.000 2.418 259 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 259 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 259 G C 1.521 176.413 174.900 -0.012 0.000 1.158 259 G CA 1.118 46.217 45.100 -0.003 0.000 0.771 259 G HN 0.482 nan 8.290 nan 0.000 0.545 260 I N -0.724 119.798 120.570 -0.080 0.000 2.179 260 I HA -0.181 3.989 4.170 0.000 0.000 0.242 260 I C 2.474 178.615 176.117 0.040 0.000 1.088 260 I CA 1.131 62.377 61.300 -0.090 0.000 1.357 260 I CB -0.312 37.547 38.000 -0.235 0.000 1.051 260 I HN 0.201 nan 8.210 nan 0.000 0.409 261 Y N 0.423 120.778 120.300 0.091 0.000 2.293 261 Y HA -0.178 4.372 4.550 0.000 0.000 0.291 261 Y C 2.606 178.560 175.900 0.090 0.000 1.137 261 Y CA 0.638 58.781 58.100 0.073 0.000 1.202 261 Y CB -0.265 38.159 38.460 -0.060 0.000 0.990 261 Y HN 0.147 nan 8.280 nan 0.000 0.537 262 A N -0.517 122.418 122.820 0.191 0.000 1.975 262 A HA -0.006 4.314 4.320 0.000 0.000 0.215 262 A C 1.238 178.864 177.584 0.071 0.000 1.170 262 A CA 0.596 52.700 52.037 0.112 0.000 0.656 262 A CB -0.739 18.304 19.000 0.072 0.000 0.821 262 A HN 0.159 nan 8.150 nan 0.000 0.449 263 T N 1.288 115.874 114.554 0.053 0.000 2.916 263 T HA 0.248 4.598 4.350 0.000 0.000 0.303 263 T C 0.384 175.086 174.700 0.004 0.000 1.025 263 T CA -0.282 61.824 62.100 0.011 0.000 1.142 263 T CB 0.482 69.343 68.868 -0.010 0.000 0.947 263 T HN 0.458 nan 8.240 nan 0.000 0.544 264 R N 2.348 122.836 120.500 -0.020 0.000 2.679 264 R HA 0.088 4.428 4.340 0.000 0.000 0.268 264 R C 0.057 176.335 176.300 -0.038 0.000 1.044 264 R CA -0.145 55.939 56.100 -0.026 0.000 1.105 264 R CB 0.290 30.565 30.300 -0.041 0.000 0.989 264 R HN 0.623 nan 8.270 nan 0.000 0.447 265 S N 1.693 117.370 115.700 -0.038 0.000 2.552 265 S HA 0.186 4.656 4.470 0.000 0.000 0.289 265 S C 1.056 175.631 174.600 -0.042 0.000 1.304 265 S CA 0.653 58.822 58.200 -0.050 0.000 1.063 265 S CB 1.064 64.235 63.200 -0.048 0.000 0.848 265 S HN 0.910 nan 8.310 nan 0.000 0.499 266 G N 2.014 110.789 108.800 -0.043 0.000 2.179 266 G HA2 -0.191 3.769 3.960 0.000 0.000 0.260 266 G HA3 -0.191 3.769 3.960 0.000 0.000 0.260 266 G C 0.442 175.320 174.900 -0.035 0.000 0.977 266 G CA 0.037 45.118 45.100 -0.032 0.000 0.641 266 G HN 1.092 nan 8.290 nan 0.000 0.533 267 G N -1.166 107.606 108.800 -0.048 0.000 2.509 267 G HA2 0.631 4.591 3.960 0.000 0.000 0.269 267 G HA3 0.631 4.591 3.960 0.000 0.000 0.269 267 G C -0.259 174.612 174.900 -0.048 0.000 1.416 267 G CA 0.611 45.674 45.100 -0.062 0.000 1.052 267 G HN 0.779 nan 8.290 nan 0.000 0.542 268 T N -0.058 114.464 114.554 -0.053 0.000 2.916 268 T HA 0.428 4.778 4.350 0.000 0.000 0.298 268 T C -1.292 173.386 174.700 -0.036 0.000 1.031 268 T CA -0.305 61.773 62.100 -0.037 0.000 0.993 268 T CB 1.803 70.656 68.868 -0.025 0.000 1.045 268 T HN 0.432 nan 8.240 nan 0.000 0.454 269 L N 4.413 125.617 121.223 -0.030 0.000 2.298 269 L HA 0.706 5.046 4.340 0.000 0.000 0.284 269 L C -1.038 175.818 176.870 -0.024 0.000 1.013 269 L CA -0.527 54.297 54.840 -0.027 0.000 0.824 269 L CB 0.942 42.983 42.059 -0.030 0.000 1.221 269 L HN 0.461 nan 8.230 nan 0.000 0.418 270 V N 6.573 126.475 119.914 -0.020 0.000 2.394 270 V HA 0.385 4.505 4.120 0.000 0.000 0.282 270 V C 0.125 176.212 176.094 -0.012 0.000 1.031 270 V CA -0.540 61.749 62.300 -0.018 0.000 0.881 270 V CB 1.411 33.222 31.823 -0.019 0.000 0.982 270 V HN 0.586 nan 8.190 nan 0.000 0.451 271 L N 5.451 126.668 121.223 -0.010 0.000 2.264 271 L HA 0.406 4.746 4.340 0.000 0.000 0.287 271 L C 0.608 177.480 176.870 0.004 0.000 1.039 271 L CA -0.175 54.661 54.840 -0.006 0.000 0.829 271 L CB 1.243 43.295 42.059 -0.011 0.000 1.211 271 L HN 0.479 nan 8.230 nan 0.000 0.427 272 V N 1.734 121.651 119.914 0.005 0.000 2.806 272 V HA 0.152 4.272 4.120 0.000 0.000 0.239 272 V C 1.431 177.525 176.094 -0.000 0.000 1.113 272 V CA 0.558 62.865 62.300 0.012 0.000 1.137 272 V CB 0.152 31.988 31.823 0.021 0.000 0.865 272 V HN 0.829 nan 8.190 nan 0.000 0.482 273 G N 1.342 110.140 108.800 -0.003 0.000 2.432 273 G HA2 0.341 4.301 3.960 0.000 0.000 0.239 273 G HA3 0.341 4.301 3.960 0.000 0.000 0.239 273 G C -0.438 174.448 174.900 -0.023 0.000 1.291 273 G CA -0.108 44.985 45.100 -0.011 0.000 0.863 273 G HN 0.134 nan 8.290 nan 0.000 0.560 274 L N 2.532 123.731 121.223 -0.039 0.000 2.265 274 L HA 0.452 4.792 4.340 0.000 0.000 0.288 274 L C 1.066 177.904 176.870 -0.054 0.000 1.058 274 L CA 0.163 54.971 54.840 -0.054 0.000 0.809 274 L CB 0.765 42.771 42.059 -0.088 0.000 1.179 274 L HN 0.711 nan 8.230 nan 0.000 0.429 275 G N 2.774 111.546 108.800 -0.046 0.000 3.039 275 G HA2 0.453 4.413 3.960 0.000 0.000 0.159 275 G HA3 0.453 4.413 3.960 0.000 0.000 0.159 275 G C -0.289 174.583 174.900 -0.047 0.000 1.284 275 G CA -0.219 44.856 45.100 -0.042 0.000 0.996 275 G HN 0.536 nan 8.290 nan 0.000 0.592 276 S N -0.228 115.449 115.700 -0.038 0.000 2.655 276 S HA 0.302 4.772 4.470 0.000 0.000 0.265 276 S C 0.286 174.867 174.600 -0.031 0.000 1.240 276 S CA -0.439 57.739 58.200 -0.036 0.000 0.986 276 S CB 1.107 64.290 63.200 -0.028 0.000 0.985 276 S HN 0.538 nan 8.310 nan 0.000 0.562 280 T N 2.665 117.209 114.554 -0.017 0.000 2.756 280 T HA 0.728 5.078 4.350 0.000 0.000 0.290 280 T C 0.141 174.827 174.700 -0.023 0.000 0.985 280 T CA -0.632 61.459 62.100 -0.015 0.000 0.955 280 T CB 0.715 69.578 68.868 -0.007 0.000 0.930 280 T HN 0.811 nan 8.240 nan 0.000 0.451 281 V N 1.357 121.252 119.914 -0.032 0.000 3.114 281 V HA 0.761 4.881 4.120 0.000 0.000 0.308 281 V C -2.704 173.353 176.094 -0.062 0.000 1.168 281 V CA -2.659 59.604 62.300 -0.060 0.000 1.015 281 V CB 2.046 33.825 31.823 -0.074 0.000 1.050 281 V HN 0.550 nan 8.190 nan 0.000 0.433 282 P HA 0.279 nan 4.420 nan 0.000 0.230 282 P C 0.996 178.270 177.300 -0.044 0.000 1.791 282 P CA -0.100 62.955 63.100 -0.075 0.000 1.020 282 P CB 0.685 32.269 31.700 -0.194 0.000 1.977 283 L N 1.185 122.392 121.223 -0.027 0.000 2.013 283 L HA -0.213 4.127 4.340 0.000 0.000 0.212 283 L C 2.205 179.077 176.870 0.003 0.000 1.073 283 L CA 1.418 56.247 54.840 -0.019 0.000 0.753 283 L CB -0.427 41.623 42.059 -0.015 0.000 0.890 283 L HN 0.194 nan 8.230 nan 0.000 0.432 284 L N -0.430 120.808 121.223 0.024 0.000 2.013 284 L HA -0.317 4.023 4.340 0.000 0.000 0.212 284 L C 2.456 179.359 176.870 0.053 0.000 1.073 284 L CA 2.192 57.054 54.840 0.036 0.000 0.753 284 L CB -0.870 41.219 42.059 0.050 0.000 0.890 284 L HN 0.305 nan 8.230 nan 0.000 0.432 285 H N -0.608 118.456 119.070 -0.009 0.000 2.387 285 H HA -0.108 4.448 4.556 0.000 0.000 0.299 285 H C 2.002 177.320 175.328 -0.017 0.000 1.099 285 H CA 1.927 57.979 56.048 0.007 0.000 1.315 285 H CB -0.080 29.698 29.762 0.025 0.000 1.380 285 H HN 0.511 nan 8.280 nan 0.000 0.513 286 A N 0.421 123.225 122.820 -0.027 0.000 1.855 286 A HA 0.092 4.412 4.320 0.000 0.000 0.213 286 A C 2.617 180.154 177.584 -0.078 0.000 1.195 286 A CA 1.337 53.329 52.037 -0.076 0.000 0.610 286 A CB -1.301 17.671 19.000 -0.046 0.000 0.837 286 A HN 0.556 nan 8.150 nan 0.000 0.444 287 A N -0.320 122.471 122.820 -0.048 0.000 1.883 287 A HA -0.155 4.165 4.320 0.000 0.000 0.217 287 A C 2.019 179.575 177.584 -0.046 0.000 1.186 287 A CA 1.890 53.904 52.037 -0.039 0.000 0.624 287 A CB -0.619 18.368 19.000 -0.022 0.000 0.822 287 A HN 0.509 nan 8.150 nan 0.000 0.444 288 I N -0.617 119.921 120.570 -0.053 0.000 2.756 288 I HA -0.089 4.081 4.170 0.000 0.000 0.262 288 I C 1.835 177.908 176.117 -0.075 0.000 1.225 288 I CA 0.939 62.208 61.300 -0.052 0.000 1.472 288 I CB -0.191 37.787 38.000 -0.037 0.000 1.094 288 I HN 0.228 nan 8.210 nan 0.000 0.454 289 R N 0.164 120.597 120.500 -0.112 0.000 2.468 289 R HA 0.221 4.561 4.340 0.000 0.000 0.280 289 R C -0.134 176.119 176.300 -0.078 0.000 0.963 289 R CA -0.041 55.992 56.100 -0.112 0.000 1.083 289 R CB 0.096 30.285 30.300 -0.184 0.000 1.200 289 R HN 0.259 nan 8.270 nan 0.000 0.541 290 E N 0.557 120.720 120.200 -0.061 0.000 2.360 290 E HA -0.171 4.179 4.350 0.000 0.000 0.238 290 E C -0.890 175.683 176.600 -0.045 0.000 1.186 290 E CA 0.324 56.697 56.400 -0.044 0.000 0.719 290 E CB -1.047 28.634 29.700 -0.032 0.000 1.236 290 E HN 0.043 nan 8.360 nan 0.000 0.386 291 V N 2.072 121.952 119.914 -0.056 0.000 2.368 291 V HA 0.068 4.188 4.120 0.000 0.000 0.266 291 V C 0.508 176.578 176.094 -0.040 0.000 1.045 291 V CA -0.321 61.948 62.300 -0.051 0.000 0.899 291 V CB 1.169 32.957 31.823 -0.059 0.000 1.006 291 V HN 0.149 nan 8.190 nan 0.000 0.470 292 D N 4.805 125.186 120.400 -0.032 0.000 2.382 292 D HA 0.345 4.985 4.640 0.000 0.000 0.245 292 D C -0.042 176.242 176.300 -0.027 0.000 1.120 292 D CA 0.211 54.195 54.000 -0.026 0.000 0.890 292 D CB 1.602 42.391 40.800 -0.019 0.000 1.201 292 D HN 0.345 nan 8.370 nan 0.000 0.433 293 I N 2.279 122.835 120.570 -0.024 0.000 2.359 293 I HA 0.187 4.357 4.170 0.000 0.000 0.284 293 I C 0.198 176.304 176.117 -0.019 0.000 1.018 293 I CA -0.527 60.758 61.300 -0.025 0.000 1.173 293 I CB 0.717 38.700 38.000 -0.027 0.000 1.326 293 I HN -0.084 nan 8.210 nan 0.000 0.462 294 K N 4.531 124.919 120.400 -0.020 0.000 2.292 294 K HA 0.624 4.944 4.320 0.000 0.000 0.257 294 K C 0.114 176.705 176.600 -0.014 0.000 0.940 294 K CA -0.609 55.668 56.287 -0.017 0.000 0.811 294 K CB 2.637 35.122 32.500 -0.023 0.000 1.120 294 K HN 0.666 nan 8.250 nan 0.000 0.428 295 G N 0.874 109.672 108.800 -0.004 0.000 2.522 295 G HA2 0.527 4.487 3.960 0.000 0.000 0.304 295 G HA3 0.527 4.487 3.960 0.000 0.000 0.304 295 G C -0.996 173.924 174.900 0.034 0.000 1.210 295 G CA -0.461 44.646 45.100 0.011 0.000 0.960 295 G HN 0.318 nan 8.290 nan 0.000 0.497 296 V N 0.122 120.077 119.914 0.069 0.000 2.709 296 V HA 0.503 4.623 4.120 0.000 0.000 0.308 296 V C -1.469 174.737 176.094 0.188 0.000 1.062 296 V CA -0.577 61.808 62.300 0.143 0.000 0.901 296 V CB 1.857 33.753 31.823 0.122 0.000 1.003 296 V HN 0.627 nan 8.190 nan 0.000 0.425 297 F N 6.436 126.393 119.950 0.011 0.000 2.564 297 F HA 0.626 5.153 4.527 0.000 0.000 0.368 297 F C 0.841 176.472 175.800 -0.283 0.000 1.127 297 F CA -0.726 57.184 58.000 -0.150 0.000 1.170 297 F CB -0.157 38.741 39.000 -0.169 0.000 1.397 297 F HN 0.681 nan 8.300 nan 0.000 0.493 298 R N 1.610 121.723 120.500 -0.645 0.000 3.835 298 R HA -0.315 4.025 4.340 0.000 0.000 0.258 298 R C -1.154 174.698 176.300 -0.747 0.000 0.513 298 R CA 2.394 57.926 56.100 -0.948 0.000 1.067 298 R CB -1.361 28.035 30.300 -1.507 0.000 0.903 298 R HN 0.695 nan 8.270 nan 0.000 0.594 299 Y N -2.168 117.896 120.300 -0.393 0.000 2.810 299 Y HA 0.540 5.090 4.550 0.000 0.000 0.355 299 Y C -1.157 174.479 175.900 -0.441 0.000 1.211 299 Y CA -1.524 56.201 58.100 -0.625 0.000 1.112 299 Y CB 0.690 39.115 38.460 -0.059 0.000 1.383 299 Y HN 0.860 nan 8.280 nan 0.000 0.458 300 C N -0.010 119.212 119.300 -0.130 0.000 2.985 300 C HA 0.688 5.148 4.460 0.000 0.000 0.332 300 C C -0.634 174.449 174.990 0.155 0.000 1.164 300 C CA -0.916 58.000 59.018 -0.170 0.000 1.347 300 C CB 1.273 28.629 27.740 -0.639 0.000 1.764 300 C HN 1.132 nan 8.230 nan 0.000 0.489 301 N N 1.313 120.248 118.700 0.392 0.000 2.738 301 N HA -0.170 4.570 4.740 0.000 0.000 0.249 301 N C 0.720 176.381 175.510 0.251 0.000 1.047 301 N CA 1.471 54.736 53.050 0.359 0.000 0.707 301 N CB -1.278 37.375 38.487 0.277 0.000 0.937 301 N HN 1.192 nan 8.380 nan 0.000 0.545 302 T N -5.977 108.744 114.554 0.277 0.000 2.959 302 T HA 0.085 4.435 4.350 0.000 0.000 0.254 302 T C 1.474 176.138 174.700 -0.062 0.000 1.003 302 T CA -0.364 61.790 62.100 0.090 0.000 0.950 302 T CB -0.001 68.862 68.868 -0.009 0.000 1.090 302 T HN 0.359 nan 8.240 nan 0.000 0.503 303 W N 2.237 123.364 121.300 -0.289 0.000 2.354 303 W HA 0.031 4.691 4.660 0.000 0.000 0.315 303 W C -1.172 175.101 176.519 -0.409 0.000 1.206 303 W CA 1.197 58.235 57.345 -0.513 0.000 1.290 303 W CB -1.277 27.479 29.460 -1.174 0.000 1.152 303 W HN 0.305 nan 8.180 nan 0.000 0.489 304 P HA -0.164 nan 4.420 nan 0.000 0.215 304 P C 1.824 179.099 177.300 -0.041 0.000 1.153 304 P CA 1.615 64.697 63.100 -0.030 0.000 0.853 304 P CB -0.223 31.513 31.700 0.060 0.000 0.788 305 V N 0.078 119.966 119.914 -0.045 0.000 2.295 305 V HA -0.258 3.862 4.120 0.000 0.000 0.246 305 V C 2.430 178.465 176.094 -0.099 0.000 1.049 305 V CA 2.295 64.566 62.300 -0.049 0.000 1.024 305 V CB -1.638 30.169 31.823 -0.027 0.000 0.648 305 V HN 0.091 nan 8.190 nan 0.000 0.447 306 A N -0.214 122.499 122.820 -0.178 0.000 1.908 306 A HA -0.201 4.119 4.320 0.000 0.000 0.218 306 A C 2.162 179.637 177.584 -0.180 0.000 1.181 306 A CA 2.027 53.925 52.037 -0.231 0.000 0.627 306 A CB -0.579 18.164 19.000 -0.428 0.000 0.818 306 A HN 0.517 nan 8.150 nan 0.000 0.445 307 I N -0.148 120.324 120.570 -0.163 0.000 2.286 307 I HA -0.158 4.012 4.170 0.000 0.000 0.248 307 I C 1.419 177.499 176.117 -0.063 0.000 1.115 307 I CA 0.346 61.588 61.300 -0.096 0.000 1.392 307 I CB -0.340 37.636 38.000 -0.040 0.000 1.065 307 I HN 0.161 nan 8.210 nan 0.000 0.418 311 A N 0.608 123.399 122.820 -0.049 0.000 1.972 311 A HA -0.136 4.184 4.320 0.000 0.000 0.219 311 A C 2.095 179.659 177.584 -0.033 0.000 1.169 311 A CA 2.126 54.139 52.037 -0.040 0.000 0.635 311 A CB -0.438 18.543 19.000 -0.032 0.000 0.810 311 A HN 0.526 nan 8.150 nan 0.000 0.446 312 S N -1.811 113.871 115.700 -0.031 0.000 2.575 312 S HA 0.151 4.621 4.470 0.000 0.000 0.215 312 S C 0.450 175.035 174.600 -0.027 0.000 0.966 312 S CA 0.378 58.563 58.200 -0.026 0.000 0.911 312 S CB 0.042 63.228 63.200 -0.023 0.000 0.780 312 S HN 0.375 nan 8.310 nan 0.000 0.514 313 K N 0.655 121.036 120.400 -0.031 0.000 3.071 313 K HA -0.123 4.197 4.320 0.000 0.000 0.265 313 K C 0.470 177.054 176.600 -0.028 0.000 1.060 313 K CA 0.864 57.133 56.287 -0.030 0.000 0.767 313 K CB -2.841 29.644 32.500 -0.025 0.000 1.241 313 K HN 0.525 nan 8.250 nan 0.000 0.486 314 S N -0.625 115.057 115.700 -0.031 0.000 2.496 314 S HA 0.084 4.554 4.470 0.000 0.000 0.224 314 S C 0.806 175.388 174.600 -0.030 0.000 0.996 314 S CA 0.449 58.632 58.200 -0.028 0.000 0.927 314 S CB 0.688 63.871 63.200 -0.029 0.000 0.774 314 S HN 0.314 nan 8.310 nan 0.000 0.524 315 V N 1.700 121.593 119.914 -0.036 0.000 3.012 315 V HA 0.614 4.734 4.120 0.000 0.000 0.307 315 V C -2.091 173.981 176.094 -0.037 0.000 1.166 315 V CA -1.033 61.245 62.300 -0.036 0.000 0.974 315 V CB 2.415 34.211 31.823 -0.045 0.000 1.040 315 V HN 0.149 nan 8.190 nan 0.000 0.428 316 N N 3.552 122.234 118.700 -0.031 0.000 2.569 316 N HA 0.371 5.111 4.740 0.000 0.000 0.254 316 N C 0.169 175.662 175.510 -0.028 0.000 1.004 316 N CA 0.073 53.106 53.050 -0.029 0.000 0.904 316 N CB 1.789 40.262 38.487 -0.023 0.000 1.165 316 N HN 0.621 nan 8.380 nan 0.000 0.513 317 V N 1.161 121.055 119.914 -0.032 0.000 3.590 317 V HA 0.201 4.321 4.120 0.000 0.000 0.265 317 V C 1.723 177.805 176.094 -0.019 0.000 1.239 317 V CA 0.496 62.779 62.300 -0.028 0.000 1.117 317 V CB -0.441 31.358 31.823 -0.040 0.000 0.818 317 V HN 0.412 nan 8.190 nan 0.000 0.451 318 K N 1.276 121.665 120.400 -0.018 0.000 2.074 318 K HA -0.119 4.201 4.320 0.000 0.000 0.209 318 K C -0.172 176.423 176.600 -0.010 0.000 1.048 318 K CA 2.233 58.513 56.287 -0.011 0.000 0.926 318 K CB -1.447 31.045 32.500 -0.013 0.000 0.713 318 K HN 0.466 nan 8.250 nan 0.000 0.444 319 P HA -0.132 nan 4.420 nan 0.000 0.223 319 P C 0.856 178.151 177.300 -0.009 0.000 1.144 319 P CA 0.999 64.091 63.100 -0.012 0.000 0.783 319 P CB 0.038 31.730 31.700 -0.013 0.000 0.771 320 L N -1.928 119.292 121.223 -0.005 0.000 2.217 320 L HA -0.037 4.303 4.340 0.000 0.000 0.211 320 L C 0.719 177.595 176.870 0.010 0.000 1.107 320 L CA 0.470 55.311 54.840 0.001 0.000 0.783 320 L CB -0.595 41.466 42.059 0.003 0.000 0.919 320 L HN -0.206 nan 8.230 nan 0.000 0.442 321 V N 0.960 120.881 119.914 0.011 0.000 2.439 321 V HA -0.011 4.109 4.120 0.000 0.000 0.271 321 V C 1.364 177.464 176.094 0.010 0.000 1.040 321 V CA 0.733 63.047 62.300 0.023 0.000 1.002 321 V CB 0.893 32.729 31.823 0.023 0.000 1.000 321 V HN 0.419 nan 8.190 nan 0.000 0.477 322 T N 0.520 115.091 114.554 0.029 0.000 2.990 322 T HA 0.244 4.594 4.350 0.000 0.000 0.250 322 T C 0.354 175.053 174.700 -0.001 0.000 1.041 322 T CA 0.181 62.287 62.100 0.010 0.000 1.010 322 T CB 0.017 68.903 68.868 0.029 0.000 1.003 322 T HN 0.669 nan 8.240 nan 0.000 0.499 323 H N 0.603 119.659 119.070 -0.024 0.000 3.064 323 H HA 0.610 5.166 4.556 0.000 0.000 0.352 323 H C -1.320 173.945 175.328 -0.105 0.000 1.260 323 H CA -1.219 54.765 56.048 -0.106 0.000 1.160 323 H CB 1.697 31.431 29.762 -0.047 0.000 1.879 323 H HN 0.316 nan 8.280 nan 0.000 0.544 324 R N 2.774 123.259 120.500 -0.026 0.000 2.604 324 R HA 0.567 4.907 4.340 0.000 0.000 0.281 324 R C -2.019 174.160 176.300 -0.200 0.000 1.020 324 R CA -0.782 55.309 56.100 -0.014 0.000 0.899 324 R CB 1.611 31.904 30.300 -0.010 0.000 1.205 324 R HN 0.173 nan 8.270 nan 0.000 0.450 325 F N 1.539 121.538 119.950 0.082 0.000 2.599 325 F HA 0.567 5.094 4.527 0.000 0.000 0.311 325 F C -2.249 173.550 175.800 -0.002 0.000 1.076 325 F CA -2.500 55.525 58.000 0.042 0.000 0.937 325 F CB 2.400 41.408 39.000 0.012 0.000 1.282 325 F HN 0.409 nan 8.300 nan 0.000 0.460 326 P HA 0.064 nan 4.420 nan 0.000 0.274 326 P C 0.775 178.104 177.300 0.048 0.000 1.237 326 P CA -0.301 62.835 63.100 0.060 0.000 0.793 326 P CB 1.304 33.023 31.700 0.032 0.000 0.977 327 L N 2.397 123.611 121.223 -0.014 0.000 2.089 327 L HA -0.235 4.105 4.340 0.000 0.000 0.213 327 L C 1.994 178.832 176.870 -0.054 0.000 1.079 327 L CA 2.148 56.964 54.840 -0.041 0.000 0.758 327 L CB -1.457 40.559 42.059 -0.072 0.000 0.891 327 L HN 0.305 nan 8.230 nan 0.000 0.433 328 E N -0.255 119.922 120.200 -0.039 0.000 2.265 328 E HA -0.167 4.183 4.350 0.000 0.000 0.196 328 E C 1.312 177.879 176.600 -0.056 0.000 0.996 328 E CA 1.116 57.488 56.400 -0.046 0.000 0.832 328 E CB -0.135 29.550 29.700 -0.025 0.000 0.756 328 E HN 0.480 nan 8.360 nan 0.000 0.491 329 K N -0.033 120.346 120.400 -0.034 0.000 2.577 329 K HA 0.301 4.621 4.320 0.000 0.000 0.210 329 K C 1.180 177.658 176.600 -0.204 0.000 1.048 329 K CA 0.157 56.401 56.287 -0.070 0.000 1.188 329 K CB 0.732 33.270 32.500 0.063 0.000 0.910 329 K HN 0.049 nan 8.250 nan 0.000 0.483 330 A N 0.882 123.588 122.820 -0.190 0.000 1.940 330 A HA -0.185 4.135 4.320 0.000 0.000 0.219 330 A C 1.885 179.262 177.584 -0.345 0.000 1.176 330 A CA 1.375 53.268 52.037 -0.240 0.000 0.631 330 A CB -0.235 18.589 19.000 -0.293 0.000 0.814 330 A HN 0.228 nan 8.150 nan 0.000 0.446 331 L N -0.388 120.614 121.223 -0.368 0.000 1.994 331 L HA -0.173 4.167 4.340 0.000 0.000 0.208 331 L C 2.445 179.149 176.870 -0.276 0.000 1.071 331 L CA 2.254 56.864 54.840 -0.383 0.000 0.745 331 L CB -0.833 41.064 42.059 -0.271 0.000 0.892 331 L HN 0.358 nan 8.230 nan 0.000 0.431 332 E N -0.458 119.576 120.200 -0.276 0.000 2.085 332 E HA -0.214 4.136 4.350 0.000 0.000 0.194 332 E C 2.286 178.571 176.600 -0.526 0.000 0.994 332 E CA 1.408 57.627 56.400 -0.303 0.000 0.801 332 E CB -0.520 29.019 29.700 -0.269 0.000 0.743 332 E HN 0.482 nan 8.360 nan 0.000 0.453 333 A N -0.025 122.305 122.820 -0.816 0.000 1.902 333 A HA -0.155 4.165 4.320 0.000 0.000 0.217 333 A C 1.910 179.372 177.584 -0.202 0.000 1.181 333 A CA 1.194 52.699 52.037 -0.887 0.000 0.623 333 A CB -0.695 17.895 19.000 -0.682 0.000 0.818 333 A HN 0.217 nan 8.150 nan 0.000 0.443 334 F N 0.428 120.166 119.950 -0.354 0.000 2.186 334 F HA -0.053 4.474 4.527 -0.000 0.000 0.299 334 F C 2.452 178.274 175.800 0.037 0.000 1.090 334 F CA 1.297 59.163 58.000 -0.222 0.000 1.307 334 F CB -0.226 38.381 39.000 -0.655 0.000 1.019 334 F HN 0.226 nan 8.300 nan 0.000 0.489 335 E N -0.513 119.778 120.200 0.153 0.000 2.150 335 E HA -0.116 4.234 4.350 0.000 0.000 0.193 335 E C 2.203 178.892 176.600 0.150 0.000 0.985 335 E CA 1.448 57.978 56.400 0.217 0.000 0.814 335 E CB -0.676 29.102 29.700 0.130 0.000 0.752 335 E HN 0.315 nan 8.360 nan 0.000 0.466 336 T N 1.055 115.646 114.554 0.061 0.000 2.777 336 T HA -0.103 4.247 4.350 0.000 0.000 0.266 336 T C 1.585 176.351 174.700 0.109 0.000 1.040 336 T CA 0.767 62.904 62.100 0.062 0.000 1.141 336 T CB -0.397 68.481 68.868 0.016 0.000 0.868 336 T HN 0.160 nan 8.240 nan 0.000 0.444 337 F N 1.983 121.925 119.950 -0.014 0.000 2.095 337 F HA -0.130 4.397 4.527 0.000 0.000 0.298 337 F C 2.260 178.082 175.800 0.037 0.000 1.104 337 F CA 1.436 59.427 58.000 -0.016 0.000 1.232 337 F CB -0.080 38.848 39.000 -0.119 0.000 0.987 337 F HN -0.021 nan 8.300 nan 0.000 0.475 338 K N -0.056 120.578 120.400 0.389 0.000 2.147 338 K HA -0.168 4.152 4.320 0.000 0.000 0.205 338 K C 1.849 178.521 176.600 0.120 0.000 1.049 338 K CA 1.045 57.500 56.287 0.281 0.000 0.936 338 K CB -0.081 32.584 32.500 0.276 0.000 0.722 338 K HN 0.110 nan 8.250 nan 0.000 0.446 339 K N -0.553 119.900 120.400 0.087 0.000 2.280 339 K HA -0.083 4.237 4.320 0.000 0.000 0.202 339 K C 1.534 178.135 176.600 0.001 0.000 1.047 339 K CA 1.215 57.529 56.287 0.045 0.000 0.942 339 K CB -0.196 32.334 32.500 0.049 0.000 0.739 339 K HN 0.458 nan 8.250 nan 0.000 0.457 340 G N 0.676 109.443 108.800 -0.055 0.000 2.234 340 G HA2 -0.276 3.684 3.960 0.000 0.000 0.260 340 G HA3 -0.276 3.684 3.960 0.000 0.000 0.260 340 G C 0.026 174.867 174.900 -0.097 0.000 0.987 340 G CA 0.349 45.387 45.100 -0.103 0.000 0.625 340 G HN 0.280 nan 8.290 nan 0.000 0.532 341 L N 1.398 122.589 121.223 -0.053 0.000 2.399 341 L HA 0.724 5.064 4.340 0.000 0.000 0.266 341 L C 1.028 177.878 176.870 -0.034 0.000 1.114 341 L CA 1.392 56.215 54.840 -0.030 0.000 0.804 341 L CB 1.121 43.185 42.059 0.008 0.000 1.146 341 L HN 1.997 nan 8.230 nan 0.000 0.451 342 G N 2.574 111.360 108.800 -0.023 0.000 2.710 342 G HA2 -0.092 3.868 3.960 0.000 0.000 0.668 342 G HA3 -0.092 3.868 3.960 0.000 0.000 0.668 342 G C -0.795 174.070 174.900 -0.059 0.000 1.320 342 G CA -0.054 45.041 45.100 -0.008 0.000 0.860 342 G HN 0.988 nan 8.290 nan 0.000 0.538 343 L N -0.702 120.500 121.223 -0.034 0.000 3.776 343 L HA 0.787 5.127 4.340 0.000 0.000 0.190 343 L C 0.742 177.602 176.870 -0.016 0.000 1.238 343 L CA 0.814 55.624 54.840 -0.050 0.000 1.153 343 L CB -0.167 41.880 42.059 -0.020 0.000 1.662 343 L HN 0.820 nan 8.230 nan 0.000 0.759 344 K N 1.151 121.571 120.400 0.033 0.000 2.276 344 K HA 0.526 4.846 4.320 0.000 0.000 0.285 344 K C -0.782 175.886 176.600 0.113 0.000 1.062 344 K CA 0.155 56.488 56.287 0.077 0.000 0.918 344 K CB 0.147 32.683 32.500 0.059 0.000 1.055 344 K HN 0.340 nan 8.250 nan 0.000 0.477 348 K N 1.777 122.170 120.400 -0.012 0.000 2.334 348 K HA 0.365 4.685 4.320 0.000 0.000 0.265 348 K C 0.125 176.625 176.600 -0.167 0.000 1.039 348 K CA -0.450 55.760 56.287 -0.128 0.000 0.920 348 K CB 1.531 33.956 32.500 -0.124 0.000 1.160 348 K HN 0.651 nan 8.250 nan 0.000 0.451 349 C N 0.489 119.653 119.300 -0.226 0.000 2.673 349 C HA 0.068 4.528 4.460 0.000 0.000 0.264 349 C C 0.771 175.606 174.990 -0.260 0.000 1.304 349 C CA -0.135 58.755 59.018 -0.213 0.000 1.727 349 C CB -0.359 27.263 27.740 -0.197 0.000 1.932 349 C HN 0.656 nan 8.230 nan 0.000 0.563 350 D N 0.865 121.054 120.400 -0.352 0.000 2.454 350 D HA 0.233 4.873 4.640 0.000 0.000 0.225 350 D C -1.795 174.368 176.300 -0.228 0.000 1.081 350 D CA -1.954 51.860 54.000 -0.311 0.000 0.864 350 D CB 1.352 41.922 40.800 -0.382 0.000 1.040 350 D HN 0.020 nan 8.370 nan 0.000 0.517 351 P HA -0.136 nan 4.420 nan 0.000 0.219 351 P C 1.180 178.439 177.300 -0.070 0.000 1.146 351 P CA 0.958 64.005 63.100 -0.090 0.000 0.808 351 P CB 0.222 31.890 31.700 -0.053 0.000 0.779 352 S N -2.592 113.069 115.700 -0.066 0.000 2.562 352 S HA -0.002 4.468 4.470 0.000 0.000 0.221 352 S C 0.514 175.100 174.600 -0.024 0.000 0.975 352 S CA 0.300 58.483 58.200 -0.029 0.000 0.918 352 S CB -0.496 62.701 63.200 -0.005 0.000 0.772 352 S HN 0.016 nan 8.310 nan 0.000 0.531 353 D N 0.103 120.462 120.400 -0.070 0.000 2.354 353 D HA 0.203 4.843 4.640 0.000 0.000 0.230 353 D C -0.212 176.007 176.300 -0.135 0.000 1.361 353 D CA -0.206 53.779 54.000 -0.025 0.000 0.992 353 D CB 1.051 41.906 40.800 0.092 0.000 1.409 353 D HN -0.067 nan 8.370 nan 0.000 0.573 354 Q N 1.738 121.493 119.800 -0.075 0.000 2.247 354 Q HA 0.219 4.559 4.340 0.000 0.000 0.204 354 Q C -0.237 175.760 176.000 -0.006 0.000 0.872 354 Q CA -0.026 55.720 55.803 -0.095 0.000 0.951 354 Q CB 0.142 28.842 28.738 -0.063 0.000 1.099 354 Q HN 0.502 nan 8.270 nan 0.000 0.501 355 N N 1.315 120.060 118.700 0.076 0.000 2.445 355 N HA 0.176 4.916 4.740 0.000 0.000 0.264 355 N C -2.469 173.162 175.510 0.201 0.000 1.227 355 N CA -1.257 51.862 53.050 0.114 0.000 0.963 355 N CB 0.305 38.861 38.487 0.114 0.000 1.188 355 N HN -0.104 nan 8.380 nan 0.000 0.491 356 P HA 0.000 nan 4.420 nan 0.000 0.216 356 P CA 0.000 63.194 63.100 0.157 0.000 0.800 356 P CB 0.000 31.749 31.700 0.081 0.000 0.726