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_C 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 0.644 123.463 122.820 -0.003 0.000 2.313 2 A HA 0.766 5.086 4.320 -0.000 0.000 0.261 2 A C 0.938 178.520 177.584 -0.003 0.000 1.090 2 A CA 0.322 52.356 52.037 -0.004 0.000 0.807 2 A CB -0.065 18.931 19.000 -0.006 0.000 1.055 2 A HN 2.603 nan 8.150 nan 0.000 0.492 3 A N 0.321 123.139 122.820 -0.003 0.000 2.507 3 A HA 0.489 4.809 4.320 -0.000 0.000 0.235 3 A C 0.911 178.494 177.584 -0.002 0.000 1.070 3 A CA 0.288 52.325 52.037 -0.002 0.000 0.768 3 A CB -0.491 18.508 19.000 -0.002 0.000 1.011 3 A HN 2.232 nan 8.150 nan 0.000 0.502 4 A N 1.998 124.819 122.820 0.002 0.000 2.477 4 A HA 0.445 4.765 4.320 -0.000 0.000 0.246 4 A C 0.505 178.089 177.584 0.001 0.000 1.078 4 A CA 0.088 52.128 52.037 0.004 0.000 0.770 4 A CB -0.084 18.922 19.000 0.010 0.000 1.011 4 A HN 0.790 nan 8.150 nan 0.000 0.494 5 K N 1.890 122.288 120.400 -0.003 0.000 2.107 5 K HA 0.454 4.774 4.320 -0.000 0.000 0.251 5 K C -1.873 174.725 176.600 -0.004 0.000 1.012 5 K CA -1.057 55.221 56.287 -0.015 0.000 0.920 5 K CB 0.196 32.683 32.500 -0.022 0.000 1.033 5 K HN 0.652 nan 8.250 nan 0.000 0.478 6 P HA 0.104 nan 4.420 nan 0.000 0.274 6 P C -1.248 176.086 177.300 0.057 0.000 1.256 6 P CA -0.490 62.623 63.100 0.021 0.000 0.795 6 P CB 0.479 32.128 31.700 -0.086 0.000 1.038 7 N N -0.676 118.117 118.700 0.154 0.000 2.457 7 N HA 0.347 5.087 4.740 -0.000 0.000 0.290 7 N C -0.603 175.062 175.510 0.260 0.000 1.232 7 N CA -0.810 52.331 53.050 0.151 0.000 0.852 7 N CB 0.810 39.363 38.487 0.110 0.000 1.313 7 N HN 0.185 nan 8.380 nan 0.000 0.522 8 N N 0.463 119.292 118.700 0.215 0.000 2.703 8 N HA 0.204 4.944 4.740 -0.000 0.000 0.283 8 N C -1.704 173.899 175.510 0.155 0.000 1.851 8 N CA -0.522 52.676 53.050 0.247 0.000 0.826 8 N CB -0.074 38.589 38.487 0.294 0.000 1.239 8 N HN 0.658 nan 8.380 nan 0.000 0.495 9 L N 1.007 122.288 121.223 0.095 0.000 2.540 9 L HA 0.284 4.624 4.340 -0.000 0.000 0.276 9 L C -0.277 176.588 176.870 -0.008 0.000 1.212 9 L CA 0.926 55.795 54.840 0.050 0.000 0.893 9 L CB 0.326 42.394 42.059 0.015 0.000 1.138 9 L HN 0.281 nan 8.230 nan 0.000 0.491 10 S N 4.483 120.159 115.700 -0.040 0.000 2.569 10 S HA 0.600 5.070 4.470 -0.000 0.000 0.280 10 S C -1.218 173.295 174.600 -0.144 0.000 1.111 10 S CA -0.684 57.421 58.200 -0.159 0.000 0.887 10 S CB 1.751 64.701 63.200 -0.416 0.000 1.095 10 S HN 0.596 nan 8.310 nan 0.000 0.476 11 L N 3.210 124.328 121.223 -0.175 0.000 2.257 11 L HA 0.673 5.013 4.340 -0.000 0.000 0.290 11 L C -1.242 175.525 176.870 -0.172 0.000 1.044 11 L CA -0.099 54.625 54.840 -0.194 0.000 0.810 11 L CB 0.531 42.440 42.059 -0.251 0.000 1.193 11 L HN 0.469 nan 8.230 nan 0.000 0.425 12 V N 5.452 125.304 119.914 -0.103 0.000 2.604 12 V HA 0.483 4.603 4.120 -0.000 0.000 0.305 12 V C -0.525 175.596 176.094 0.046 0.000 1.043 12 V CA -0.872 61.412 62.300 -0.026 0.000 0.888 12 V CB 1.946 33.821 31.823 0.086 0.000 0.995 12 V HN 0.501 nan 8.190 nan 0.000 0.429 13 V N 3.979 123.913 119.914 0.033 0.000 2.370 13 V HA 0.427 4.547 4.120 -0.000 0.000 0.283 13 V C 0.694 176.845 176.094 0.096 0.000 1.023 13 V CA 0.032 62.406 62.300 0.124 0.000 0.857 13 V CB 0.946 32.865 31.823 0.161 0.000 0.985 13 V HN 0.954 nan 8.190 nan 0.000 0.443 14 H N 4.912 124.032 119.070 0.082 0.000 2.582 14 H HA 0.406 4.961 4.556 -0.000 0.000 0.269 14 H C 0.846 176.222 175.328 0.079 0.000 0.962 14 H CA 0.731 56.824 56.048 0.074 0.000 1.230 14 H CB 1.482 31.280 29.762 0.059 0.000 1.445 14 H HN 0.804 nan 8.280 nan 0.000 0.528 15 G N 0.553 109.478 108.800 0.208 0.000 2.320 15 G HA2 0.111 4.071 3.960 -0.000 0.000 0.296 15 G HA3 0.111 4.071 3.960 -0.000 0.000 0.296 15 G C -3.054 171.926 174.900 0.134 0.000 1.306 15 G CA -1.161 44.028 45.100 0.150 0.000 0.836 15 G HN -0.263 nan 8.290 nan 0.000 0.517 16 P HA 0.279 nan 4.420 nan 0.000 0.261 16 P C 1.029 178.292 177.300 -0.062 0.000 1.183 16 P CA 2.082 65.168 63.100 -0.024 0.000 0.761 16 P CB 0.714 32.387 31.700 -0.046 0.000 0.785 17 G N 2.383 111.071 108.800 -0.188 0.000 2.187 17 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.261 17 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.261 17 G C 0.017 175.005 174.900 0.147 0.000 1.000 17 G CA 0.202 45.202 45.100 -0.167 0.000 0.718 17 G HN 0.633 nan 8.290 nan 0.000 0.519 18 D N -0.232 120.307 120.400 0.232 0.000 2.432 18 D HA 0.507 5.147 4.640 -0.000 0.000 0.265 18 D C -0.364 176.074 176.300 0.230 0.000 1.160 18 D CA -0.557 53.561 54.000 0.197 0.000 0.911 18 D CB 0.517 41.397 40.800 0.134 0.000 1.052 18 D HN 0.178 nan 8.370 nan 0.000 0.508 19 L N 3.518 124.836 121.223 0.159 0.000 2.307 19 L HA 0.626 4.966 4.340 -0.000 0.000 0.284 19 L C -0.722 176.088 176.870 -0.101 0.000 1.023 19 L CA -0.222 54.578 54.840 -0.067 0.000 0.810 19 L CB 1.068 42.822 42.059 -0.509 0.000 1.231 19 L HN 0.247 nan 8.230 nan 0.000 0.423 20 R N 4.724 125.182 120.500 -0.071 0.000 2.740 20 R HA 0.607 4.947 4.340 -0.000 0.000 0.273 20 R C -1.578 174.684 176.300 -0.065 0.000 0.998 20 R CA -0.961 55.099 56.100 -0.067 0.000 0.900 20 R CB 1.783 32.058 30.300 -0.041 0.000 1.223 20 R HN 0.518 nan 8.270 nan 0.000 0.466 21 L N 2.676 123.859 121.223 -0.067 0.000 2.265 21 L HA 0.400 4.740 4.340 -0.000 0.000 0.289 21 L C -0.106 176.772 176.870 0.013 0.000 1.033 21 L CA -0.105 54.704 54.840 -0.052 0.000 0.814 21 L CB 1.006 43.022 42.059 -0.072 0.000 1.203 21 L HN 0.714 nan 8.230 nan 0.000 0.423 22 E N 2.005 122.247 120.200 0.070 0.000 2.413 22 E HA 0.327 4.677 4.350 -0.000 0.000 0.277 22 E C -1.390 175.333 176.600 0.205 0.000 0.958 22 E CA -1.082 55.399 56.400 0.135 0.000 0.779 22 E CB 1.862 31.681 29.700 0.198 0.000 1.278 22 E HN 0.335 nan 8.360 nan 0.000 0.456 23 N N 0.814 119.622 118.700 0.181 0.000 2.514 23 N HA 0.238 4.978 4.740 -0.000 0.000 0.277 23 N C -1.765 173.928 175.510 0.304 0.000 1.126 23 N CA 0.096 53.269 53.050 0.205 0.000 0.978 23 N CB 0.550 39.105 38.487 0.114 0.000 1.106 23 N HN 0.447 nan 8.380 nan 0.000 0.461 24 Y N 1.591 121.925 120.300 0.056 0.000 2.598 24 Y HA 0.487 5.036 4.550 -0.000 0.000 0.340 24 Y C -1.814 174.119 175.900 0.054 0.000 1.038 24 Y CA -2.446 55.688 58.100 0.056 0.000 1.100 24 Y CB 1.867 40.369 38.460 0.070 0.000 1.281 24 Y HN 0.531 nan 8.280 nan 0.000 0.488 25 P HA 0.141 nan 4.420 nan 0.000 0.272 25 P C -0.887 176.483 177.300 0.117 0.000 1.240 25 P CA -0.032 63.116 63.100 0.080 0.000 0.791 25 P CB 0.665 32.384 31.700 0.031 0.000 0.978 26 I N 2.809 123.407 120.570 0.047 0.000 2.352 26 I HA 0.192 4.362 4.170 -0.000 0.000 0.290 26 I C -1.819 174.304 176.117 0.011 0.000 1.036 26 I CA -1.951 59.360 61.300 0.018 0.000 1.336 26 I CB 0.583 38.502 38.000 -0.135 0.000 1.407 26 I HN 0.213 nan 8.210 nan 0.000 0.497 27 P HA 0.098 nan 4.420 nan 0.000 0.269 27 P C -0.767 176.516 177.300 -0.027 0.000 1.215 27 P CA -0.194 62.912 63.100 0.011 0.000 0.780 27 P CB 0.580 32.284 31.700 0.007 0.000 0.898 28 E N 2.660 122.837 120.200 -0.038 0.000 2.155 28 E HA 0.320 4.670 4.350 -0.000 0.000 0.264 28 E C -2.424 174.143 176.600 -0.056 0.000 0.886 28 E CA -2.774 53.598 56.400 -0.046 0.000 0.752 28 E CB 0.534 30.209 29.700 -0.042 0.000 1.133 28 E HN 0.256 nan 8.360 nan 0.000 0.414 29 P HA 0.198 nan 4.420 nan 0.000 0.271 29 P C 0.163 177.426 177.300 -0.061 0.000 1.216 29 P CA -0.250 62.809 63.100 -0.067 0.000 0.771 29 P CB 1.259 32.926 31.700 -0.056 0.000 0.864 30 G N 3.439 112.196 108.800 -0.071 0.000 2.621 30 G HA2 0.226 4.186 3.960 -0.000 0.000 0.271 30 G HA3 0.226 4.186 3.960 -0.000 0.000 0.271 30 G C -1.600 173.270 174.900 -0.051 0.000 1.236 30 G CA -1.265 43.799 45.100 -0.060 0.000 0.958 30 G HN 0.265 nan 8.290 nan 0.000 0.512 31 P HA -0.103 nan 4.420 nan 0.000 0.217 31 P C 0.735 178.016 177.300 -0.032 0.000 1.148 31 P CA 1.332 64.413 63.100 -0.033 0.000 0.834 31 P CB 0.083 31.767 31.700 -0.027 0.000 0.783 32 N N -1.299 117.377 118.700 -0.040 0.000 2.328 32 N HA 0.132 4.872 4.740 -0.000 0.000 0.247 32 N C -0.152 175.329 175.510 -0.047 0.000 1.165 32 N CA -0.075 52.955 53.050 -0.033 0.000 0.873 32 N CB 0.385 38.852 38.487 -0.033 0.000 1.125 32 N HN 0.225 nan 8.380 nan 0.000 0.513 33 E N 0.071 120.235 120.200 -0.061 0.000 2.320 33 E HA 0.584 4.934 4.350 -0.000 0.000 0.264 33 E C -0.868 175.697 176.600 -0.059 0.000 0.923 33 E CA -1.221 55.132 56.400 -0.077 0.000 0.796 33 E CB 2.464 32.094 29.700 -0.115 0.000 1.262 33 E HN -0.059 nan 8.360 nan 0.000 0.428 34 V N -0.800 119.085 119.914 -0.049 0.000 2.823 34 V HA 0.592 4.712 4.120 -0.000 0.000 0.312 34 V C -1.016 175.070 176.094 -0.014 0.000 1.072 34 V CA -1.147 61.135 62.300 -0.030 0.000 0.937 34 V CB 1.550 33.358 31.823 -0.026 0.000 1.013 34 V HN 0.500 nan 8.190 nan 0.000 0.430 35 L N 4.171 125.401 121.223 0.012 0.000 2.275 35 L HA 0.697 5.037 4.340 -0.000 0.000 0.288 35 L C -0.708 176.235 176.870 0.122 0.000 1.046 35 L CA -0.098 54.775 54.840 0.054 0.000 0.805 35 L CB 0.835 42.927 42.059 0.055 0.000 1.193 35 L HN 0.742 nan 8.230 nan 0.000 0.426 36 L N 5.226 126.549 121.223 0.168 0.000 2.329 36 L HA 0.620 4.960 4.340 -0.000 0.000 0.279 36 L C 0.179 177.148 176.870 0.165 0.000 1.014 36 L CA -0.718 54.227 54.840 0.175 0.000 0.814 36 L CB 1.762 43.930 42.059 0.182 0.000 1.257 36 L HN 0.688 nan 8.230 nan 0.000 0.424 40 S N 1.490 117.248 115.700 0.097 0.000 2.532 40 S HA 0.652 5.122 4.470 -0.000 0.000 0.299 40 S C -0.825 173.807 174.600 0.054 0.000 1.105 40 S CA -0.516 57.746 58.200 0.103 0.000 1.018 40 S CB 2.889 66.239 63.200 0.249 0.000 1.021 40 S HN 0.219 nan 8.310 nan 0.000 0.483 41 V N 2.144 122.068 119.914 0.017 0.000 2.525 41 V HA 0.668 4.788 4.120 -0.000 0.000 0.299 41 V C 0.567 176.662 176.094 0.002 0.000 1.034 41 V CA -0.713 61.581 62.300 -0.011 0.000 0.863 41 V CB 1.811 33.604 31.823 -0.049 0.000 0.999 41 V HN 0.966 nan 8.190 nan 0.000 0.423 42 G N 4.050 112.841 108.800 -0.015 0.000 2.420 42 G HA2 0.639 4.599 3.960 -0.000 0.000 0.284 42 G HA3 0.639 4.599 3.960 -0.000 0.000 0.284 42 G C -0.463 174.402 174.900 -0.057 0.000 1.177 42 G CA -0.545 44.551 45.100 -0.005 0.000 0.841 42 G HN 0.645 nan 8.290 nan 0.000 0.527 43 I N 0.890 121.440 120.570 -0.033 0.000 2.371 43 I HA 0.193 4.363 4.170 -0.000 0.000 0.290 43 I C 0.434 176.488 176.117 -0.105 0.000 1.028 43 I CA -0.373 60.837 61.300 -0.151 0.000 1.345 43 I CB 1.160 38.996 38.000 -0.274 0.000 1.407 43 I HN 0.368 nan 8.210 nan 0.000 0.501 44 C N 4.852 124.050 119.300 -0.170 0.000 2.391 44 C HA 0.550 5.010 4.460 -0.000 0.000 0.339 44 C C 1.851 176.736 174.990 -0.176 0.000 1.205 44 C CA -0.263 58.738 59.018 -0.029 0.000 1.937 44 C CB 0.798 28.599 27.740 0.101 0.000 2.341 44 C HN 1.026 nan 8.230 nan 0.000 0.516 45 G N 2.666 111.469 108.800 0.006 0.000 2.485 45 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.221 45 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.221 45 G C 1.641 176.527 174.900 -0.023 0.000 1.115 45 G CA 1.380 46.465 45.100 -0.026 0.000 0.751 45 G HN 0.767 nan 8.290 nan 0.000 0.567 46 S N 0.277 116.004 115.700 0.044 0.000 2.383 46 S HA -0.066 4.404 4.470 -0.000 0.000 0.227 46 S C 2.045 176.744 174.600 0.165 0.000 1.026 46 S CA 1.120 59.341 58.200 0.035 0.000 0.981 46 S CB -0.189 63.037 63.200 0.044 0.000 0.818 46 S HN 0.418 nan 8.310 nan 0.000 0.472 47 D N 1.070 121.606 120.400 0.227 0.000 2.097 47 D HA -0.078 4.562 4.640 -0.000 0.000 0.195 47 D C 2.045 178.552 176.300 0.346 0.000 0.989 47 D CA 1.021 55.225 54.000 0.339 0.000 0.827 47 D CB -0.379 40.552 40.800 0.218 0.000 0.966 47 D HN 0.222 nan 8.370 nan 0.000 0.456 48 V N 1.256 121.189 119.914 0.032 0.000 2.407 48 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 48 V C 2.405 178.684 176.094 0.307 0.000 1.055 48 V CA 1.421 63.803 62.300 0.137 0.000 1.049 48 V CB -0.627 30.954 31.823 -0.403 0.000 0.662 48 V HN 0.333 nan 8.190 nan 0.000 0.455 49 H N -1.016 118.118 119.070 0.107 0.000 2.389 49 H HA -0.155 4.401 4.556 -0.000 0.000 0.299 49 H C 2.288 177.702 175.328 0.145 0.000 1.081 49 H CA 1.984 58.105 56.048 0.122 0.000 1.345 49 H CB -0.095 29.634 29.762 -0.054 0.000 1.393 49 H HN 0.540 nan 8.280 nan 0.000 0.520 50 Y N -1.297 119.236 120.300 0.388 0.000 2.293 50 Y HA -0.235 4.315 4.550 0.000 0.000 0.291 50 Y C 2.510 178.581 175.900 0.285 0.000 1.137 50 Y CA 0.873 59.161 58.100 0.314 0.000 1.202 50 Y CB -0.313 38.294 38.460 0.246 0.000 0.990 50 Y HN 0.306 nan 8.280 nan 0.000 0.537 51 W N 1.677 123.127 121.300 0.250 0.000 2.379 51 W HA -0.144 4.517 4.660 0.001 0.000 0.307 51 W C 1.776 178.297 176.519 0.004 0.000 1.200 51 W CA 1.840 59.261 57.345 0.127 0.000 1.297 51 W CB -0.481 29.076 29.460 0.160 0.000 1.140 51 W HN 0.066 nan 8.180 nan 0.000 0.507 52 E N -1.480 118.525 120.200 -0.324 0.000 2.072 52 E HA -0.198 4.152 4.350 -0.000 0.000 0.190 52 E C 1.776 177.885 176.600 -0.819 0.000 0.982 52 E CA 1.676 57.566 56.400 -0.849 0.000 0.803 52 E CB -0.477 28.619 29.700 -1.007 0.000 0.755 52 E HN 0.395 nan 8.360 nan 0.000 0.453 53 Y N -1.232 118.935 120.300 -0.222 0.000 2.442 53 Y HA 0.294 4.844 4.550 -0.000 0.000 0.250 53 Y C 1.539 177.460 175.900 0.035 0.000 1.113 53 Y CA 0.197 58.222 58.100 -0.124 0.000 1.273 53 Y CB 1.161 39.506 38.460 -0.192 0.000 1.138 53 Y HN 0.104 nan 8.280 nan 0.000 0.522 54 G N 1.497 110.437 108.800 0.235 0.000 2.155 54 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 54 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 54 G C 0.214 175.343 174.900 0.382 0.000 0.983 54 G CA 0.553 45.822 45.100 0.283 0.000 0.676 54 G HN 0.531 nan 8.290 nan 0.000 0.528 55 R N -1.745 119.021 120.500 0.445 0.000 2.774 55 R HA 0.714 5.054 4.340 -0.000 0.000 0.279 55 R C -1.667 174.765 176.300 0.221 0.000 1.022 55 R CA -1.207 55.150 56.100 0.429 0.000 0.855 55 R CB 0.723 31.192 30.300 0.281 0.000 1.279 55 R HN 0.395 nan 8.270 nan 0.000 0.485 56 I N 1.631 122.280 120.570 0.133 0.000 2.560 56 I HA 0.418 4.588 4.170 -0.000 0.000 0.283 56 I C 0.624 176.790 176.117 0.082 0.000 1.115 56 I CA 0.100 61.319 61.300 -0.135 0.000 1.066 56 I CB 1.562 39.297 38.000 -0.442 0.000 1.221 56 I HN 1.140 nan 8.210 nan 0.000 0.450 57 G N 6.077 114.898 108.800 0.035 0.000 2.583 57 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.292 57 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.292 57 G C 0.497 175.466 174.900 0.116 0.000 1.203 57 G CA 0.390 45.539 45.100 0.081 0.000 0.987 57 G HN 0.620 nan 8.290 nan 0.000 0.554 58 N N 0.767 119.532 118.700 0.108 0.000 2.314 58 N HA 0.209 4.949 4.740 -0.000 0.000 0.200 58 N C -0.145 175.287 175.510 -0.130 0.000 1.135 58 N CA 0.313 53.343 53.050 -0.034 0.000 0.835 58 N CB -0.011 38.395 38.487 -0.135 0.000 0.989 58 N HN 0.276 nan 8.380 nan 0.000 0.478 59 F N 1.488 121.486 119.950 0.079 0.000 2.335 59 F HA 0.393 4.920 4.527 -0.000 0.000 0.365 59 F C 0.597 176.521 175.800 0.207 0.000 1.122 59 F CA -0.725 57.351 58.000 0.127 0.000 1.151 59 F CB 0.691 39.794 39.000 0.171 0.000 1.282 59 F HN -0.114 nan 8.300 nan 0.000 0.513 60 I N 3.083 123.781 120.570 0.213 0.000 2.530 60 I HA 0.528 4.698 4.170 -0.000 0.000 0.297 60 I C -0.954 175.244 176.117 0.135 0.000 1.011 60 I CA -0.950 60.472 61.300 0.203 0.000 1.107 60 I CB 1.643 39.717 38.000 0.124 0.000 1.285 60 I HN 0.060 nan 8.210 nan 0.000 0.436 61 V N 8.211 128.210 119.914 0.142 0.000 2.381 61 V HA 0.134 4.254 4.120 -0.000 0.000 0.257 61 V C 0.949 177.078 176.094 0.059 0.000 1.057 61 V CA 0.164 62.501 62.300 0.062 0.000 1.013 61 V CB 0.040 31.908 31.823 0.075 0.000 1.069 61 V HN 0.809 nan 8.190 nan 0.000 0.484 62 K N 3.534 123.955 120.400 0.036 0.000 2.284 62 K HA 0.104 4.424 4.320 -0.000 0.000 0.198 62 K C 0.573 177.186 176.600 0.022 0.000 1.048 62 K CA 0.494 56.799 56.287 0.031 0.000 0.987 62 K CB 0.299 32.812 32.500 0.022 0.000 0.800 62 K HN 0.734 nan 8.250 nan 0.000 0.486 63 K N 0.475 120.879 120.400 0.007 0.000 2.477 63 K HA 0.412 4.732 4.320 -0.000 0.000 0.255 63 K C -3.067 173.503 176.600 -0.050 0.000 0.952 63 K CA -2.087 54.194 56.287 -0.011 0.000 0.826 63 K CB 1.524 34.024 32.500 -0.001 0.000 1.331 63 K HN -0.350 nan 8.250 nan 0.000 0.437 67 L N 2.942 124.130 121.223 -0.059 0.000 2.488 67 L HA 0.915 5.255 4.340 -0.000 0.000 0.249 67 L C 0.940 177.823 176.870 0.021 0.000 1.151 67 L CA 0.324 55.181 54.840 0.028 0.000 0.806 67 L CB 1.133 43.249 42.059 0.095 0.000 1.261 67 L HN 1.108 nan 8.230 nan 0.000 0.484 68 G N 0.275 109.138 108.800 0.106 0.000 3.209 68 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.686 68 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.686 68 G C -0.390 174.533 174.900 0.038 0.000 1.065 68 G CA -0.051 45.064 45.100 0.025 0.000 0.812 68 G HN 1.108 nan 8.290 nan 0.000 0.573 69 H N -0.274 118.774 119.070 -0.038 0.000 3.770 69 H HA 0.185 4.741 4.556 -0.000 0.000 0.264 69 H C -0.016 175.312 175.328 0.000 0.000 1.164 69 H CA 0.398 56.403 56.048 -0.072 0.000 1.158 69 H CB 0.615 30.367 29.762 -0.017 0.000 1.653 69 H HN 0.547 nan 8.280 nan 0.000 0.795 70 E N 1.931 121.971 120.200 -0.267 0.000 2.103 70 E HA 0.665 5.015 4.350 -0.000 0.000 0.254 70 E C -0.685 175.902 176.600 -0.021 0.000 0.940 70 E CA -0.431 55.924 56.400 -0.075 0.000 0.771 70 E CB 1.524 31.152 29.700 -0.120 0.000 1.153 70 E HN 0.471 nan 8.360 nan 0.000 0.428 71 A N 1.940 124.781 122.820 0.035 0.000 2.569 71 A HA 0.818 5.138 4.320 -0.000 0.000 0.290 71 A C -0.748 176.905 177.584 0.114 0.000 1.136 71 A CA -0.708 51.352 52.037 0.037 0.000 0.710 71 A CB 1.837 20.803 19.000 -0.057 0.000 1.303 71 A HN 0.440 nan 8.150 nan 0.000 0.413 72 S N -1.157 114.625 115.700 0.137 0.000 2.618 72 S HA 0.964 5.434 4.470 -0.000 0.000 0.277 72 S C -0.179 174.553 174.600 0.221 0.000 1.138 72 S CA -0.073 58.261 58.200 0.223 0.000 0.844 72 S CB 1.502 64.888 63.200 0.310 0.000 1.127 72 S HN 2.497 nan 8.310 nan 0.000 0.474 73 G N -0.076 108.896 108.800 0.287 0.000 2.489 73 G HA2 0.596 4.556 3.960 -0.000 0.000 0.305 73 G HA3 0.596 4.556 3.960 -0.000 0.000 0.305 73 G C -1.617 173.472 174.900 0.315 0.000 1.311 73 G CA -0.579 44.648 45.100 0.212 0.000 0.813 73 G HN 0.858 nan 8.290 nan 0.000 0.480 74 T N 0.430 115.104 114.554 0.200 0.000 2.829 74 T HA 0.522 4.872 4.350 -0.000 0.000 0.280 74 T C 0.064 174.848 174.700 0.139 0.000 0.999 74 T CA -0.321 61.902 62.100 0.205 0.000 0.983 74 T CB 1.802 70.785 68.868 0.191 0.000 0.968 74 T HN 0.496 nan 8.240 nan 0.000 0.446 75 V N 3.485 123.467 119.914 0.112 0.000 2.485 75 V HA 0.083 4.203 4.120 -0.000 0.000 0.287 75 V C 1.380 177.529 176.094 0.090 0.000 1.022 75 V CA 0.346 62.694 62.300 0.081 0.000 1.067 75 V CB 0.760 32.603 31.823 0.032 0.000 0.967 75 V HN 0.962 nan 8.190 nan 0.000 0.479 76 E N 4.371 124.638 120.200 0.111 0.000 2.162 76 E HA 0.161 4.511 4.350 -0.000 0.000 0.193 76 E C 0.693 177.333 176.600 0.066 0.000 0.953 76 E CA 0.604 57.078 56.400 0.123 0.000 0.849 76 E CB 0.414 30.249 29.700 0.224 0.000 0.810 76 E HN 0.653 nan 8.360 nan 0.000 0.470 77 K N -0.076 120.351 120.400 0.046 0.000 2.546 77 K HA 0.400 4.720 4.320 -0.000 0.000 0.264 77 K C -1.631 174.966 176.600 -0.005 0.000 0.937 77 K CA -0.767 55.526 56.287 0.011 0.000 0.833 77 K CB 2.028 34.527 32.500 -0.002 0.000 1.378 77 K HN -0.012 nan 8.250 nan 0.000 0.432 78 V N -0.016 119.886 119.914 -0.020 0.000 2.715 78 V HA 0.821 4.941 4.120 -0.000 0.000 0.310 78 V C 0.299 176.373 176.094 -0.034 0.000 1.054 78 V CA -0.460 61.819 62.300 -0.035 0.000 0.928 78 V CB 1.437 33.230 31.823 -0.052 0.000 1.007 78 V HN 0.823 nan 8.190 nan 0.000 0.437 79 G N 2.053 110.830 108.800 -0.038 0.000 2.636 79 G HA2 0.345 4.305 3.960 -0.000 0.000 0.246 79 G HA3 0.345 4.305 3.960 -0.000 0.000 0.246 79 G C 1.050 175.934 174.900 -0.027 0.000 1.216 79 G CA 0.162 45.242 45.100 -0.034 0.000 0.854 79 G HN 1.651 nan 8.290 nan 0.000 0.572 80 S N -0.452 115.234 115.700 -0.023 0.000 2.440 80 S HA -0.114 4.356 4.470 -0.000 0.000 0.238 80 S C 1.919 176.511 174.600 -0.013 0.000 1.010 80 S CA 1.487 59.676 58.200 -0.018 0.000 0.972 80 S CB -0.029 63.161 63.200 -0.017 0.000 0.774 80 S HN 0.336 nan 8.310 nan 0.000 0.501 81 S N 0.548 116.240 115.700 -0.013 0.000 2.556 81 S HA 0.313 4.783 4.470 -0.000 0.000 0.216 81 S C 0.269 174.873 174.600 0.007 0.000 0.970 81 S CA -0.328 57.869 58.200 -0.006 0.000 0.912 81 S CB 0.215 63.410 63.200 -0.009 0.000 0.790 81 S HN 0.357 nan 8.310 nan 0.000 0.504 82 V N 2.866 122.782 119.914 0.003 0.000 2.488 82 V HA 0.219 4.339 4.120 -0.000 0.000 0.277 82 V C 0.701 176.805 176.094 0.017 0.000 1.046 82 V CA 0.301 62.611 62.300 0.017 0.000 0.986 82 V CB 1.125 32.924 31.823 -0.040 0.000 0.989 82 V HN 0.319 nan 8.190 nan 0.000 0.475 83 K N 2.191 122.639 120.400 0.081 0.000 2.474 83 K HA 0.121 4.441 4.320 -0.000 0.000 0.204 83 K C 1.418 178.065 176.600 0.078 0.000 1.220 83 K CA -0.059 56.263 56.287 0.059 0.000 0.966 83 K CB 0.304 32.837 32.500 0.055 0.000 1.049 83 K HN 0.898 nan 8.250 nan 0.000 0.554 84 H N 0.421 119.466 119.070 -0.042 0.000 2.553 84 H HA 0.258 4.814 4.556 -0.000 0.000 0.265 84 H C 0.234 175.542 175.328 -0.034 0.000 0.964 84 H CA 0.011 56.034 56.048 -0.041 0.000 1.156 84 H CB 0.098 29.823 29.762 -0.062 0.000 1.411 84 H HN -0.006 nan 8.280 nan 0.000 0.558 85 L N 1.502 122.492 121.223 -0.390 0.000 2.371 85 L HA 0.456 4.796 4.340 -0.000 0.000 0.262 85 L C -0.553 176.229 176.870 -0.147 0.000 1.006 85 L CA -1.094 53.572 54.840 -0.291 0.000 0.818 85 L CB 2.657 44.468 42.059 -0.414 0.000 1.354 85 L HN 0.126 nan 8.230 nan 0.000 0.415 86 K N 0.708 121.058 120.400 -0.083 0.000 2.512 86 K HA 0.674 4.994 4.320 -0.000 0.000 0.263 86 K C -3.012 173.578 176.600 -0.018 0.000 0.966 86 K CA -2.104 54.157 56.287 -0.043 0.000 0.851 86 K CB 1.917 34.402 32.500 -0.025 0.000 1.395 86 K HN 0.055 nan 8.250 nan 0.000 0.440 87 P HA -0.018 nan 4.420 nan 0.000 0.264 87 P C 0.513 177.830 177.300 0.029 0.000 1.183 87 P CA 1.664 64.775 63.100 0.019 0.000 0.763 87 P CB 0.532 32.243 31.700 0.019 0.000 0.807 88 G N 2.035 110.865 108.800 0.049 0.000 2.254 88 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.225 88 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.225 88 G C -0.048 174.887 174.900 0.058 0.000 1.003 88 G CA -0.368 44.767 45.100 0.058 0.000 0.622 88 G HN 0.503 nan 8.290 nan 0.000 0.507 89 D N 1.431 121.854 120.400 0.038 0.000 2.424 89 D HA 0.387 5.027 4.640 -0.000 0.000 0.244 89 D C 0.998 177.333 176.300 0.058 0.000 1.134 89 D CA 0.214 54.230 54.000 0.027 0.000 0.881 89 D CB 0.481 41.281 40.800 -0.000 0.000 1.191 89 D HN 0.412 nan 8.370 nan 0.000 0.445 90 R N 1.020 121.535 120.500 0.024 0.000 2.265 90 R HA 0.449 4.789 4.340 -0.000 0.000 0.314 90 R C -0.170 176.146 176.300 0.027 0.000 1.053 90 R CA -0.678 55.431 56.100 0.016 0.000 0.931 90 R CB 1.020 31.162 30.300 -0.264 0.000 1.024 90 R HN 0.259 nan 8.270 nan 0.000 0.457 91 V N -0.915 119.071 119.914 0.119 0.000 3.007 91 V HA 0.881 5.001 4.120 -0.000 0.000 0.311 91 V C -0.549 175.665 176.094 0.200 0.000 1.120 91 V CA -1.229 61.156 62.300 0.142 0.000 0.980 91 V CB 2.023 33.925 31.823 0.131 0.000 1.033 91 V HN 0.799 nan 8.190 nan 0.000 0.429 92 A N 3.818 126.798 122.820 0.267 0.000 2.301 92 A HA 0.876 5.196 4.320 -0.000 0.000 0.312 92 A C -0.415 177.393 177.584 0.375 0.000 1.182 92 A CA -0.681 51.566 52.037 0.350 0.000 0.826 92 A CB 0.459 19.718 19.000 0.433 0.000 1.134 92 A HN 0.917 nan 8.150 nan 0.000 0.501 93 I N 1.742 122.475 120.570 0.272 0.000 2.321 93 I HA 0.220 4.390 4.170 -0.000 0.000 0.291 93 I C 0.407 176.468 176.117 -0.094 0.000 0.998 93 I CA -0.099 61.242 61.300 0.069 0.000 1.227 93 I CB 1.513 39.472 38.000 -0.068 0.000 1.368 93 I HN 0.784 nan 8.210 nan 0.000 0.466 94 E N 9.262 129.232 120.200 -0.384 0.000 2.089 94 E HA 0.218 4.568 4.350 -0.000 0.000 0.284 94 E C -1.648 174.820 176.600 -0.219 0.000 1.023 94 E CA -1.831 54.017 56.400 -0.919 0.000 0.819 94 E CB 1.101 30.180 29.700 -1.035 0.000 1.076 94 E HN 0.350 nan 8.360 nan 0.000 0.396 95 P HA -0.075 nan 4.420 nan 0.000 0.222 95 P C 0.408 177.495 177.300 -0.355 0.000 1.147 95 P CA 0.543 63.441 63.100 -0.336 0.000 0.790 95 P CB 0.206 31.513 31.700 -0.655 0.000 0.780 96 G N 0.208 108.893 108.800 -0.192 0.000 2.356 96 G HA2 0.504 4.464 3.960 -0.000 0.000 0.312 96 G HA3 0.504 4.464 3.960 -0.000 0.000 0.312 96 G C -0.724 174.013 174.900 -0.272 0.000 1.096 96 G CA -0.192 44.944 45.100 0.060 0.000 0.950 96 G HN 0.294 nan 8.290 nan 0.000 0.428 97 A N 5.133 127.798 122.820 -0.258 0.000 2.311 97 A HA 0.796 5.116 4.320 -0.000 0.000 0.306 97 A C -2.637 174.778 177.584 -0.281 0.000 1.189 97 A CA -1.566 50.029 52.037 -0.736 0.000 0.791 97 A CB 1.660 20.267 19.000 -0.655 0.000 1.172 97 A HN 0.469 nan 8.150 nan 0.000 0.481 98 P HA 0.145 nan 4.420 nan 0.000 0.265 98 P C 0.533 177.835 177.300 0.004 0.000 1.193 98 P CA 0.075 63.168 63.100 -0.011 0.000 0.765 98 P CB 0.622 32.355 31.700 0.056 0.000 0.823 99 R N 1.550 122.084 120.500 0.056 0.000 2.210 99 R HA 0.036 4.376 4.340 -0.000 0.000 0.203 99 R C 0.561 176.888 176.300 0.045 0.000 1.010 99 R CA 0.766 56.891 56.100 0.041 0.000 1.008 99 R CB 0.312 30.654 30.300 0.068 0.000 0.923 99 R HN 0.656 nan 8.270 nan 0.000 0.469 100 E N -0.568 119.674 120.200 0.071 0.000 2.356 100 E HA 0.160 4.510 4.350 -0.000 0.000 0.275 100 E C -1.285 175.370 176.600 0.092 0.000 0.904 100 E CA -0.927 55.515 56.400 0.071 0.000 0.757 100 E CB 0.928 30.670 29.700 0.070 0.000 1.232 100 E HN -0.254 nan 8.360 nan 0.000 0.442 101 N N 2.463 121.209 118.700 0.076 0.000 3.050 101 N HA 0.036 4.776 4.740 -0.000 0.000 0.289 101 N C -1.155 174.406 175.510 0.085 0.000 1.209 101 N CA -0.130 52.972 53.050 0.087 0.000 1.154 101 N CB -0.185 38.340 38.487 0.062 0.000 1.444 101 N HN 0.550 nan 8.380 nan 0.000 0.529 102 D N -0.394 120.075 120.400 0.116 0.000 2.478 102 D HA 0.109 4.749 4.640 -0.000 0.000 0.274 102 D C 0.943 177.274 176.300 0.053 0.000 1.234 102 D CA -0.255 53.800 54.000 0.093 0.000 1.069 102 D CB 0.518 41.409 40.800 0.151 0.000 1.113 102 D HN -0.006 nan 8.370 nan 0.000 0.571 103 E N -0.732 119.430 120.200 -0.062 0.000 2.153 103 E HA -0.098 4.252 4.350 -0.000 0.000 0.194 103 E C 1.920 178.420 176.600 -0.166 0.000 0.988 103 E CA 0.742 57.043 56.400 -0.165 0.000 0.811 103 E CB -0.464 29.055 29.700 -0.302 0.000 0.746 103 E HN 0.521 nan 8.360 nan 0.000 0.466 104 F N 0.231 120.231 119.950 0.083 0.000 2.146 104 F HA -0.207 4.320 4.527 0.000 0.000 0.298 104 F C 2.640 178.528 175.800 0.147 0.000 1.096 104 F CA 0.806 58.866 58.000 0.101 0.000 1.275 104 F CB -0.460 38.600 39.000 0.100 0.000 1.008 104 F HN 0.056 nan 8.300 nan 0.000 0.480 105 C N -0.063 119.436 119.300 0.333 0.000 2.453 105 C HA -0.081 4.379 4.460 -0.000 0.000 0.277 105 C C 1.716 176.841 174.990 0.225 0.000 1.262 105 C CA 0.164 59.372 59.018 0.316 0.000 1.718 105 C CB -0.877 27.016 27.740 0.256 0.000 2.031 105 C HN 0.235 nan 8.230 nan 0.000 0.480 109 R N 1.238 121.861 120.500 0.205 0.000 3.026 109 R HA 0.240 4.580 4.340 -0.000 0.000 0.317 109 R C 1.184 177.575 176.300 0.153 0.000 1.278 109 R CA -0.692 55.485 56.100 0.128 0.000 1.407 109 R CB -0.227 30.193 30.300 0.199 0.000 1.368 109 R HN 0.465 nan 8.270 nan 0.000 0.612 110 Y N 0.178 120.621 120.300 0.239 0.000 2.465 110 Y HA -0.205 4.345 4.550 0.000 0.000 0.289 110 Y C 1.761 177.760 175.900 0.164 0.000 1.150 110 Y CA 1.057 59.292 58.100 0.224 0.000 1.293 110 Y CB -0.542 38.064 38.460 0.243 0.000 0.977 110 Y HN 0.175 nan 8.280 nan 0.000 0.556 111 N N 1.679 120.301 118.700 -0.131 0.000 2.364 111 N HA -0.163 4.577 4.740 -0.000 0.000 0.183 111 N C 1.140 176.713 175.510 0.105 0.000 1.022 111 N CA 1.502 54.547 53.050 -0.008 0.000 0.883 111 N CB -0.750 37.626 38.487 -0.184 0.000 0.965 111 N HN 0.566 nan 8.380 nan 0.000 0.438 112 L N 0.172 121.373 121.223 -0.037 0.000 2.592 112 L HA 0.157 4.497 4.340 -0.000 0.000 0.227 112 L C 0.933 177.451 176.870 -0.586 0.000 1.127 112 L CA -0.276 54.346 54.840 -0.363 0.000 0.884 112 L CB -0.127 41.584 42.059 -0.580 0.000 1.065 112 L HN 0.010 nan 8.230 nan 0.000 0.457 113 S N 1.108 116.736 115.700 -0.120 0.000 2.509 113 S HA 0.081 4.551 4.470 -0.000 0.000 0.287 113 S C -1.242 173.357 174.600 -0.002 0.000 1.248 113 S CA -1.136 57.101 58.200 0.061 0.000 1.089 113 S CB 0.815 64.151 63.200 0.226 0.000 0.900 113 S HN 0.003 nan 8.310 nan 0.000 0.496 114 P HA -0.083 nan 4.420 nan 0.000 0.218 114 P C 0.892 178.231 177.300 0.065 0.000 1.148 114 P CA 1.015 64.116 63.100 0.002 0.000 0.822 114 P CB 0.018 31.741 31.700 0.039 0.000 0.784 115 S N -1.855 113.904 115.700 0.098 0.000 2.583 115 S HA 0.167 4.637 4.470 -0.000 0.000 0.239 115 S C 0.468 175.147 174.600 0.131 0.000 0.966 115 S CA -0.694 57.571 58.200 0.107 0.000 0.973 115 S CB -1.257 62.002 63.200 0.099 0.000 0.794 115 S HN 0.040 nan 8.310 nan 0.000 0.463 116 I N 2.102 122.757 120.570 0.142 0.000 2.754 116 I HA 0.295 4.465 4.170 -0.000 0.000 0.285 116 I C -0.062 176.178 176.117 0.204 0.000 1.166 116 I CA -0.777 60.623 61.300 0.168 0.000 1.417 116 I CB 0.528 38.639 38.000 0.185 0.000 1.382 116 I HN 0.402 nan 8.210 nan 0.000 0.588 117 F N 8.121 128.105 119.950 0.058 0.000 2.396 117 F HA 0.435 4.963 4.527 0.000 0.000 0.343 117 F C -1.323 174.562 175.800 0.141 0.000 1.104 117 F CA -0.359 57.685 58.000 0.074 0.000 1.161 117 F CB 0.802 39.799 39.000 -0.004 0.000 1.146 117 F HN 0.338 nan 8.300 nan 0.000 0.522 118 F N 6.382 125.884 119.950 -0.747 0.000 2.653 118 F HA 0.361 4.888 4.527 0.000 0.000 0.327 118 F C -0.674 174.748 175.800 -0.630 0.000 1.195 118 F CA -1.057 56.648 58.000 -0.491 0.000 0.993 118 F CB 0.519 39.354 39.000 -0.275 0.000 1.259 118 F HN 0.573 nan 8.300 nan 0.000 0.478 119 C N 5.222 124.112 119.300 -0.684 0.000 2.334 119 C HA 0.350 4.810 4.460 -0.000 0.000 0.395 119 C C 1.346 176.270 174.990 -0.111 0.000 1.507 119 C CA 1.001 59.827 59.018 -0.319 0.000 1.494 119 C CB -1.038 26.583 27.740 -0.198 0.000 2.509 119 C HN 1.347 nan 8.230 nan 0.000 0.599 120 A N 3.121 125.888 122.820 -0.089 0.000 2.899 120 A HA -0.178 4.142 4.320 -0.000 0.000 0.257 120 A C 0.411 177.910 177.584 -0.142 0.000 1.335 120 A CA 1.425 53.426 52.037 -0.059 0.000 0.924 120 A CB -2.159 16.899 19.000 0.096 0.000 1.105 120 A HN 0.902 nan 8.150 nan 0.000 0.765 121 T N 2.793 117.276 114.554 -0.119 0.000 2.772 121 T HA 0.550 4.900 4.350 -0.000 0.000 0.288 121 T C -2.421 172.217 174.700 -0.104 0.000 0.994 121 T CA -0.843 61.172 62.100 -0.141 0.000 0.951 121 T CB 1.912 70.702 68.868 -0.129 0.000 0.933 121 T HN 0.348 nan 8.240 nan 0.000 0.447 122 P HA 0.062 nan 4.420 nan 0.000 0.264 122 P C -2.220 175.134 177.300 0.089 0.000 1.179 122 P CA -0.817 62.263 63.100 -0.033 0.000 0.763 122 P CB 0.277 31.960 31.700 -0.029 0.000 0.806 123 P HA 0.167 nan 4.420 nan 0.000 0.254 123 P C -0.675 176.636 177.300 0.017 0.000 1.494 123 P CA 0.050 63.162 63.100 0.020 0.000 0.961 123 P CB 0.334 32.056 31.700 0.038 0.000 1.493 124 D N 1.022 121.397 120.400 -0.042 0.000 2.295 124 D HA 0.149 4.789 4.640 -0.000 0.000 0.248 124 D C 0.154 176.422 176.300 -0.054 0.000 1.154 124 D CA 0.113 54.059 54.000 -0.090 0.000 0.857 124 D CB 0.930 41.414 40.800 -0.526 0.000 1.117 124 D HN 0.011 nan 8.370 nan 0.000 0.468 125 D N 1.035 121.500 120.400 0.109 0.000 2.414 125 D HA 0.235 4.875 4.640 -0.000 0.000 0.242 125 D C 0.978 177.357 176.300 0.132 0.000 1.129 125 D CA 0.090 54.156 54.000 0.109 0.000 0.885 125 D CB 1.221 42.124 40.800 0.172 0.000 1.198 125 D HN 0.347 nan 8.370 nan 0.000 0.437 126 G N 0.709 109.518 108.800 0.015 0.000 2.508 126 G HA2 0.114 4.074 3.960 -0.000 0.000 0.278 126 G HA3 0.114 4.074 3.960 -0.000 0.000 0.278 126 G C 0.501 175.287 174.900 -0.189 0.000 1.389 126 G CA -0.589 44.477 45.100 -0.056 0.000 1.050 126 G HN 0.681 nan 8.290 nan 0.000 0.522 127 N N -1.086 117.397 118.700 -0.363 0.000 2.338 127 N HA 0.119 4.859 4.740 -0.000 0.000 0.251 127 N C -0.170 175.180 175.510 -0.265 0.000 1.199 127 N CA -0.303 52.429 53.050 -0.530 0.000 0.879 127 N CB 0.523 38.367 38.487 -1.072 0.000 1.159 127 N HN 0.156 nan 8.380 nan 0.000 0.514 128 L N 2.505 123.624 121.223 -0.172 0.000 2.387 128 L HA 0.295 4.635 4.340 -0.000 0.000 0.267 128 L C -0.221 176.567 176.870 -0.136 0.000 1.197 128 L CA -0.379 54.384 54.840 -0.127 0.000 1.070 128 L CB -0.416 41.591 42.059 -0.087 0.000 1.349 128 L HN 0.537 nan 8.230 nan 0.000 0.422 129 C N -0.194 119.030 119.300 -0.127 0.000 3.266 129 C HA 0.456 4.916 4.460 -0.000 0.000 0.369 129 C C 1.246 176.162 174.990 -0.124 0.000 1.580 129 C CA -1.006 57.949 59.018 -0.105 0.000 1.165 129 C CB 1.806 29.499 27.740 -0.078 0.000 1.835 129 C HN 0.534 nan 8.230 nan 0.000 0.433 130 R N 0.030 120.460 120.500 -0.117 0.000 2.066 130 R HA 0.307 4.647 4.340 -0.000 0.000 0.224 130 R C -0.446 175.482 176.300 -0.619 0.000 1.122 130 R CA 1.195 57.090 56.100 -0.342 0.000 0.974 130 R CB -0.418 29.739 30.300 -0.239 0.000 0.871 130 R HN 0.718 nan 8.270 nan 0.000 0.435 131 F N -0.348 119.638 119.950 0.060 0.000 2.529 131 F HA 0.369 4.896 4.527 -0.000 0.000 0.320 131 F C -0.627 175.267 175.800 0.156 0.000 1.118 131 F CA -1.263 56.791 58.000 0.089 0.000 0.915 131 F CB 1.739 40.774 39.000 0.058 0.000 1.161 131 F HN -0.153 nan 8.300 nan 0.000 0.445 132 Y N 3.656 124.053 120.300 0.162 0.000 2.479 132 Y HA 0.475 5.025 4.550 0.000 0.000 0.338 132 Y C -1.277 174.687 175.900 0.106 0.000 1.055 132 Y CA -1.423 56.740 58.100 0.105 0.000 1.023 132 Y CB 1.606 40.092 38.460 0.044 0.000 1.287 132 Y HN 0.636 nan 8.280 nan 0.000 0.447 133 K N 3.618 123.662 120.400 -0.593 0.000 2.156 133 K HA 0.700 5.020 4.320 -0.000 0.000 0.250 133 K C -1.784 174.432 176.600 -0.639 0.000 0.955 133 K CA -0.759 55.271 56.287 -0.428 0.000 0.855 133 K CB 2.335 34.688 32.500 -0.245 0.000 1.101 133 K HN 0.834 nan 8.250 nan 0.000 0.434 134 H N -0.171 118.655 119.070 -0.407 0.000 3.064 134 H HA 0.184 4.740 4.556 -0.000 0.000 0.352 134 H C -1.414 173.820 175.328 -0.157 0.000 1.260 134 H CA -0.700 55.169 56.048 -0.299 0.000 1.160 134 H CB 1.637 31.372 29.762 -0.045 0.000 1.879 134 H HN 0.812 nan 8.280 nan 0.000 0.544 135 N N 2.018 120.449 118.700 -0.450 0.000 2.411 135 N HA -0.039 4.701 4.740 -0.000 0.000 0.261 135 N C 0.835 176.327 175.510 -0.030 0.000 1.248 135 N CA 0.810 53.731 53.050 -0.216 0.000 0.885 135 N CB 1.007 39.375 38.487 -0.199 0.000 1.062 135 N HN 0.726 nan 8.380 nan 0.000 0.471 136 A N 4.390 127.206 122.820 -0.007 0.000 2.024 136 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 136 A C 2.089 179.713 177.584 0.068 0.000 1.164 136 A CA 1.769 53.830 52.037 0.040 0.000 0.643 136 A CB -0.568 18.470 19.000 0.064 0.000 0.806 136 A HN 0.822 nan 8.150 nan 0.000 0.451 137 A N -1.841 120.939 122.820 -0.066 0.000 2.121 137 A HA 0.153 4.473 4.320 -0.000 0.000 0.218 137 A C 1.228 178.347 177.584 -0.775 0.000 1.154 137 A CA 0.832 52.630 52.037 -0.399 0.000 0.679 137 A CB -0.535 18.198 19.000 -0.443 0.000 0.795 137 A HN 0.468 nan 8.150 nan 0.000 0.458 138 F N -1.268 118.533 119.950 -0.250 0.000 2.684 138 F HA 0.259 4.786 4.527 0.000 0.000 0.298 138 F C 0.110 175.820 175.800 -0.150 0.000 1.120 138 F CA -0.562 57.302 58.000 -0.226 0.000 1.332 138 F CB 0.407 39.378 39.000 -0.048 0.000 0.986 138 F HN 0.001 nan 8.300 nan 0.000 0.524 139 C N 0.430 119.618 119.300 -0.185 0.000 2.319 139 C HA 0.546 5.006 4.460 -0.000 0.000 0.323 139 C C -0.639 174.233 174.990 -0.198 0.000 1.277 139 C CA -0.992 58.011 59.018 -0.025 0.000 1.517 139 C CB -0.553 27.216 27.740 0.048 0.000 2.206 139 C HN 0.232 nan 8.230 nan 0.000 0.486 140 Y N 1.472 121.839 120.300 0.112 0.000 2.352 140 Y HA 0.408 4.958 4.550 -0.000 0.000 0.339 140 Y C 0.502 176.467 175.900 0.108 0.000 0.992 140 Y CA -0.679 57.501 58.100 0.133 0.000 1.100 140 Y CB 0.882 39.464 38.460 0.203 0.000 1.192 140 Y HN 0.529 nan 8.280 nan 0.000 0.458 141 K N 3.779 124.296 120.400 0.196 0.000 2.451 141 K HA 0.235 4.555 4.320 -0.000 0.000 0.280 141 K C -0.923 175.733 176.600 0.094 0.000 1.020 141 K CA -0.063 56.289 56.287 0.107 0.000 1.008 141 K CB 0.343 32.882 32.500 0.066 0.000 0.917 141 K HN 0.710 nan 8.250 nan 0.000 0.478 142 L N 6.697 127.935 121.223 0.026 0.000 2.312 142 L HA 0.346 4.686 4.340 -0.000 0.000 0.281 142 L C -1.952 174.883 176.870 -0.058 0.000 1.070 142 L CA -2.310 52.512 54.840 -0.029 0.000 0.805 142 L CB 1.206 43.193 42.059 -0.119 0.000 1.174 142 L HN 0.579 nan 8.230 nan 0.000 0.434 143 P HA 0.092 nan 4.420 nan 0.000 0.274 143 P C -0.204 177.045 177.300 -0.086 0.000 1.237 143 P CA -0.409 62.661 63.100 -0.051 0.000 0.793 143 P CB 0.668 32.344 31.700 -0.039 0.000 0.977 144 D N 0.571 120.927 120.400 -0.073 0.000 2.218 144 D HA -0.136 4.504 4.640 -0.000 0.000 0.204 144 D C 1.122 177.369 176.300 -0.087 0.000 0.976 144 D CA 1.212 55.161 54.000 -0.086 0.000 0.853 144 D CB -0.458 40.309 40.800 -0.056 0.000 0.939 144 D HN 0.463 nan 8.370 nan 0.000 0.481 145 N N 0.418 119.077 118.700 -0.069 0.000 2.362 145 N HA -0.039 4.701 4.740 -0.000 0.000 0.204 145 N C -0.495 174.972 175.510 -0.072 0.000 1.166 145 N CA 0.021 53.035 53.050 -0.061 0.000 0.831 145 N CB 0.289 38.750 38.487 -0.043 0.000 1.008 145 N HN -0.095 nan 8.380 nan 0.000 0.472 146 V N 1.281 121.136 119.914 -0.099 0.000 2.444 146 V HA 0.302 4.422 4.120 -0.000 0.000 0.294 146 V C 0.505 176.502 176.094 -0.161 0.000 1.022 146 V CA -0.871 61.365 62.300 -0.106 0.000 0.850 146 V CB 1.354 33.119 31.823 -0.097 0.000 0.992 146 V HN 0.376 nan 8.190 nan 0.000 0.426 147 T N 1.018 115.497 114.554 -0.124 0.000 2.788 147 T HA 0.326 4.676 4.350 -0.000 0.000 0.287 147 T C 1.008 175.619 174.700 -0.148 0.000 1.007 147 T CA 0.073 62.089 62.100 -0.139 0.000 1.005 147 T CB 0.497 69.348 68.868 -0.028 0.000 1.012 147 T HN 0.286 nan 8.240 nan 0.000 0.530 148 F N 0.370 120.243 119.950 -0.127 0.000 2.134 148 F HA -0.000 4.527 4.527 -0.000 0.000 0.299 148 F C 2.799 178.581 175.800 -0.030 0.000 1.097 148 F CA 1.533 59.444 58.000 -0.149 0.000 1.264 148 F CB -0.273 38.465 39.000 -0.437 0.000 1.001 148 F HN 0.706 nan 8.300 nan 0.000 0.479 149 E N -0.064 120.250 120.200 0.190 0.000 2.106 149 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 149 E C 1.998 178.635 176.600 0.062 0.000 0.984 149 E CA 1.135 57.611 56.400 0.127 0.000 0.806 149 E CB -0.199 29.564 29.700 0.105 0.000 0.750 149 E HN 0.535 nan 8.360 nan 0.000 0.458 150 E N 0.070 120.284 120.200 0.025 0.000 2.106 150 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 150 E C 2.180 178.765 176.600 -0.025 0.000 0.984 150 E CA 0.772 57.162 56.400 -0.017 0.000 0.806 150 E CB -0.128 29.546 29.700 -0.042 0.000 0.750 150 E HN 0.288 nan 8.360 nan 0.000 0.458 151 G N 1.179 109.981 108.800 0.003 0.000 2.422 151 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 151 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 151 G C 1.659 176.604 174.900 0.075 0.000 1.146 151 G CA 0.834 45.954 45.100 0.034 0.000 0.769 151 G HN 0.340 nan 8.290 nan 0.000 0.547 152 A N 0.410 123.285 122.820 0.091 0.000 1.969 152 A HA 0.207 4.527 4.320 -0.000 0.000 0.218 152 A C 2.306 179.911 177.584 0.035 0.000 1.169 152 A CA 0.859 52.948 52.037 0.087 0.000 0.635 152 A CB -0.299 18.754 19.000 0.088 0.000 0.810 152 A HN 0.342 nan 8.150 nan 0.000 0.445 153 L N -0.295 120.928 121.223 -0.001 0.000 2.465 153 L HA -0.043 4.297 4.340 -0.000 0.000 0.224 153 L C 2.002 178.799 176.870 -0.122 0.000 1.145 153 L CA 0.294 55.111 54.840 -0.038 0.000 0.834 153 L CB -0.369 41.670 42.059 -0.033 0.000 0.944 153 L HN 0.381 nan 8.230 nan 0.000 0.451 154 I N -0.505 119.947 120.570 -0.196 0.000 2.361 154 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 154 I C 2.671 178.412 176.117 -0.626 0.000 1.133 154 I CA 0.907 61.920 61.300 -0.477 0.000 1.413 154 I CB -0.218 37.368 38.000 -0.690 0.000 1.073 154 I HN 0.340 nan 8.210 nan 0.000 0.424 155 E N 1.696 121.741 120.200 -0.258 0.000 2.017 155 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 155 E C -0.498 176.103 176.600 0.002 0.000 0.997 155 E CA 1.825 58.205 56.400 -0.033 0.000 0.804 155 E CB -1.167 28.700 29.700 0.278 0.000 0.757 155 E HN 0.294 nan 8.360 nan 0.000 0.448 156 P HA -0.123 nan 4.420 nan 0.000 0.219 156 P C 1.936 179.238 177.300 0.003 0.000 1.150 156 P CA 0.776 63.921 63.100 0.075 0.000 0.814 156 P CB -0.150 31.587 31.700 0.062 0.000 0.787 157 L N 0.535 121.700 121.223 -0.096 0.000 2.079 157 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 157 L C 2.333 179.120 176.870 -0.138 0.000 1.081 157 L CA 1.971 56.737 54.840 -0.124 0.000 0.752 157 L CB -1.431 40.514 42.059 -0.190 0.000 0.896 157 L HN -0.145 nan 8.230 nan 0.000 0.433 158 S N -1.383 114.156 115.700 -0.267 0.000 2.419 158 S HA -0.129 4.341 4.470 -0.000 0.000 0.233 158 S C 1.929 176.608 174.600 0.133 0.000 1.016 158 S CA 1.198 59.254 58.200 -0.241 0.000 0.974 158 S CB -0.318 62.433 63.200 -0.748 0.000 0.786 158 S HN 0.363 nan 8.310 nan 0.000 0.492 159 V N 1.463 121.519 119.914 0.235 0.000 2.358 159 V HA -0.114 4.006 4.120 -0.000 0.000 0.246 159 V C 2.602 178.801 176.094 0.175 0.000 1.047 159 V CA 1.891 64.364 62.300 0.289 0.000 1.035 159 V CB -1.389 30.563 31.823 0.215 0.000 0.658 159 V HN 0.571 nan 8.190 nan 0.000 0.452 160 G N -0.189 108.669 108.800 0.095 0.000 2.402 160 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 160 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 160 G C 1.584 176.519 174.900 0.058 0.000 1.162 160 G CA 0.894 46.028 45.100 0.057 0.000 0.777 160 G HN 0.475 nan 8.290 nan 0.000 0.539 161 I N -0.156 120.445 120.570 0.053 0.000 2.179 161 I HA -0.167 4.003 4.170 -0.000 0.000 0.242 161 I C 2.524 178.711 176.117 0.118 0.000 1.088 161 I CA 1.440 62.772 61.300 0.053 0.000 1.357 161 I CB -0.321 37.688 38.000 0.015 0.000 1.051 161 I HN 0.183 nan 8.210 nan 0.000 0.409 162 H N 1.106 120.221 119.070 0.075 0.000 2.353 162 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 162 H C 2.141 177.507 175.328 0.063 0.000 1.090 162 H CA 1.696 57.800 56.048 0.093 0.000 1.327 162 H CB -0.028 29.827 29.762 0.154 0.000 1.383 162 H HN 0.299 nan 8.280 nan 0.000 0.508 163 A N -0.497 122.357 122.820 0.057 0.000 1.902 163 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 163 A C 2.751 180.317 177.584 -0.031 0.000 1.181 163 A CA 1.461 53.487 52.037 -0.018 0.000 0.623 163 A CB -1.167 17.852 19.000 0.033 0.000 0.818 163 A HN 0.625 nan 8.150 nan 0.000 0.443 164 C N -1.134 118.167 119.300 0.002 0.000 2.440 164 C HA -0.026 4.434 4.460 -0.000 0.000 0.278 164 C C 2.869 177.857 174.990 -0.004 0.000 1.295 164 C CA 0.934 59.956 59.018 0.008 0.000 1.738 164 C CB -1.312 26.439 27.740 0.018 0.000 1.987 164 C HN 0.593 nan 8.230 nan 0.000 0.492 165 R N 0.470 120.958 120.500 -0.020 0.000 2.073 165 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 165 R C 2.478 178.743 176.300 -0.059 0.000 1.134 165 R CA 1.109 57.194 56.100 -0.025 0.000 0.952 165 R CB -0.263 30.032 30.300 -0.008 0.000 0.850 165 R HN 0.540 nan 8.270 nan 0.000 0.433 166 R N -0.352 120.065 120.500 -0.138 0.000 2.152 166 R HA -0.065 4.275 4.340 -0.000 0.000 0.232 166 R C 2.127 178.392 176.300 -0.059 0.000 1.117 166 R CA 1.339 57.357 56.100 -0.137 0.000 0.981 166 R CB -0.291 29.871 30.300 -0.229 0.000 0.870 166 R HN 0.330 nan 8.270 nan 0.000 0.451 167 G N -0.454 108.326 108.800 -0.035 0.000 2.712 167 G HA2 0.072 4.032 3.960 -0.000 0.000 0.212 167 G HA3 0.072 4.032 3.960 -0.000 0.000 0.212 167 G C 0.906 175.828 174.900 0.036 0.000 1.142 167 G CA 0.481 45.580 45.100 -0.002 0.000 0.789 167 G HN 0.453 nan 8.290 nan 0.000 0.535 168 G N -0.660 108.164 108.800 0.040 0.000 2.147 168 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 168 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 168 G C 0.308 175.290 174.900 0.137 0.000 1.005 168 G CA 0.060 45.204 45.100 0.074 0.000 0.713 168 G HN 0.711 nan 8.290 nan 0.000 0.515 169 V N 0.472 120.461 119.914 0.124 0.000 2.617 169 V HA 0.509 4.629 4.120 -0.000 0.000 0.304 169 V C 0.979 177.049 176.094 -0.039 0.000 1.040 169 V CA 1.520 63.925 62.300 0.174 0.000 1.149 169 V CB 1.119 33.007 31.823 0.107 0.000 0.914 169 V HN 0.687 nan 8.190 nan 0.000 0.487 170 T N 4.096 118.453 114.554 -0.328 0.000 2.645 170 T HA 0.438 4.788 4.350 -0.000 0.000 0.300 170 T C -0.923 173.555 174.700 -0.369 0.000 1.210 170 T CA -0.835 61.053 62.100 -0.353 0.000 1.034 170 T CB 0.993 69.659 68.868 -0.337 0.000 1.537 170 T HN 0.465 nan 8.240 nan 0.000 0.492 171 L N 2.380 123.467 121.223 -0.226 0.000 2.640 171 L HA 0.345 4.685 4.340 -0.000 0.000 0.280 171 L C 1.588 178.389 176.870 -0.116 0.000 1.229 171 L CA 2.493 57.253 54.840 -0.133 0.000 0.919 171 L CB -0.272 41.734 42.059 -0.089 0.000 1.168 171 L HN 1.095 nan 8.230 nan 0.000 0.496 172 G N 2.141 110.920 108.800 -0.035 0.000 2.179 172 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 172 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 172 G C 0.553 175.522 174.900 0.115 0.000 0.977 172 G CA 0.464 45.580 45.100 0.026 0.000 0.641 172 G HN 0.830 nan 8.290 nan 0.000 0.533 173 H N 0.885 119.955 119.070 -0.001 0.000 2.852 173 H HA 0.328 4.884 4.556 0.000 0.000 0.362 173 H C 0.144 175.472 175.328 0.001 0.000 1.122 173 H CA -0.003 56.045 56.048 -0.000 0.000 1.419 173 H CB 0.514 30.275 29.762 -0.001 0.000 1.401 173 H HN -0.036 nan 8.280 nan 0.000 0.609 174 K N 2.892 123.335 120.400 0.072 0.000 2.293 174 K HA 0.311 4.631 4.320 -0.000 0.000 0.267 174 K C -1.018 175.577 176.600 -0.008 0.000 1.010 174 K CA -0.569 55.732 56.287 0.023 0.000 0.875 174 K CB 1.838 34.339 32.500 0.000 0.000 1.106 174 K HN 0.219 nan 8.250 nan 0.000 0.450 175 V N 3.596 123.518 119.914 0.013 0.000 2.604 175 V HA 0.381 4.501 4.120 -0.000 0.000 0.305 175 V C -0.692 175.404 176.094 0.003 0.000 1.043 175 V CA -1.168 61.134 62.300 0.004 0.000 0.888 175 V CB 2.002 33.843 31.823 0.030 0.000 0.995 175 V HN 0.561 nan 8.190 nan 0.000 0.429 176 L N 5.976 127.197 121.223 -0.003 0.000 2.287 176 L HA 0.713 5.053 4.340 -0.000 0.000 0.287 176 L C -0.612 176.261 176.870 0.004 0.000 1.022 176 L CA 0.061 54.902 54.840 0.002 0.000 0.814 176 L CB 1.596 43.656 42.059 0.002 0.000 1.217 176 L HN 0.437 nan 8.230 nan 0.000 0.420 177 V N 4.975 124.893 119.914 0.007 0.000 2.357 177 V HA 0.318 4.438 4.120 -0.000 0.000 0.284 177 V C -0.339 175.760 176.094 0.007 0.000 1.018 177 V CA -0.522 61.782 62.300 0.008 0.000 0.841 177 V CB 1.214 33.042 31.823 0.009 0.000 0.991 177 V HN 0.894 nan 8.190 nan 0.000 0.437 178 C N 4.561 123.865 119.300 0.007 0.000 2.303 178 C HA 0.808 5.268 4.460 -0.000 0.000 0.341 178 C C 0.892 175.886 174.990 0.008 0.000 1.244 178 C CA -0.182 58.840 59.018 0.007 0.000 1.765 178 C CB -0.700 27.044 27.740 0.007 0.000 2.379 178 C HN 1.325 nan 8.230 nan 0.000 0.530 179 G N 2.598 111.402 108.800 0.007 0.000 3.069 179 G HA2 0.378 4.338 3.960 -0.000 0.000 0.686 179 G HA3 0.378 4.338 3.960 -0.000 0.000 0.686 179 G C -0.254 174.651 174.900 0.007 0.000 1.161 179 G CA -0.196 44.908 45.100 0.008 0.000 0.804 179 G HN 1.418 nan 8.290 nan 0.000 0.608 180 A N 1.565 124.387 122.820 0.004 0.000 2.713 180 A HA 0.784 5.104 4.320 -0.000 0.000 0.296 180 A C 1.345 178.928 177.584 -0.002 0.000 1.255 180 A CA 1.107 53.145 52.037 0.001 0.000 0.955 180 A CB -0.152 18.847 19.000 -0.002 0.000 1.149 180 A HN 2.146 nan 8.150 nan 0.000 0.538 181 G N 0.241 109.043 108.800 0.004 0.000 2.563 181 G HA2 0.424 4.384 3.960 -0.000 0.000 0.283 181 G HA3 0.424 4.384 3.960 -0.000 0.000 0.283 181 G C -0.686 174.221 174.900 0.011 0.000 1.309 181 G CA -0.752 44.350 45.100 0.003 0.000 1.022 181 G HN 0.123 nan 8.290 nan 0.000 0.501 182 P HA -0.095 nan 4.420 nan 0.000 0.219 182 P C 1.709 179.029 177.300 0.035 0.000 1.146 182 P CA 0.779 63.896 63.100 0.028 0.000 0.808 182 P CB 0.201 31.930 31.700 0.049 0.000 0.779 183 I N -0.297 120.299 120.570 0.043 0.000 2.286 183 I HA -0.014 4.156 4.170 -0.000 0.000 0.245 183 I C 1.898 178.034 176.117 0.031 0.000 1.104 183 I CA 0.759 62.086 61.300 0.045 0.000 1.397 183 I CB -2.013 36.018 38.000 0.051 0.000 1.072 183 I HN -0.091 nan 8.210 nan 0.000 0.417 187 T N 2.299 116.860 114.554 0.012 0.000 2.746 187 T HA -0.068 4.282 4.350 -0.000 0.000 0.267 187 T C 1.775 176.481 174.700 0.010 0.000 1.039 187 T CA 2.498 64.607 62.100 0.015 0.000 1.142 187 T CB -0.249 68.632 68.868 0.020 0.000 0.866 187 T HN 0.561 nan 8.240 nan 0.000 0.444 188 L N 1.136 122.364 121.223 0.007 0.000 2.017 188 L HA 0.011 4.351 4.340 -0.000 0.000 0.208 188 L C 2.116 178.987 176.870 0.001 0.000 1.073 188 L CA 1.675 56.518 54.840 0.005 0.000 0.745 188 L CB -0.824 41.237 42.059 0.004 0.000 0.894 188 L HN 0.233 nan 8.230 nan 0.000 0.432 189 L N -1.326 119.895 121.223 -0.004 0.000 2.046 189 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 189 L C 2.468 179.330 176.870 -0.013 0.000 1.077 189 L CA 1.211 56.045 54.840 -0.011 0.000 0.747 189 L CB -0.697 41.351 42.059 -0.018 0.000 0.896 189 L HN 0.170 nan 8.230 nan 0.000 0.432 190 V N -0.063 119.844 119.914 -0.011 0.000 2.358 190 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 190 V C 2.752 178.844 176.094 -0.003 0.000 1.047 190 V CA 1.627 63.920 62.300 -0.012 0.000 1.035 190 V CB -0.787 31.031 31.823 -0.009 0.000 0.658 190 V HN 0.461 nan 8.190 nan 0.000 0.452 191 A N -0.108 122.716 122.820 0.006 0.000 1.883 191 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 191 A C 2.311 179.901 177.584 0.010 0.000 1.186 191 A CA 1.811 53.858 52.037 0.015 0.000 0.624 191 A CB -0.410 18.604 19.000 0.023 0.000 0.822 191 A HN 0.450 nan 8.150 nan 0.000 0.444 192 K N 0.040 120.442 120.400 0.004 0.000 2.057 192 K HA 0.045 4.365 4.320 -0.000 0.000 0.206 192 K C 1.457 178.053 176.600 -0.006 0.000 1.050 192 K CA 0.821 57.108 56.287 0.001 0.000 0.935 192 K CB -0.856 31.643 32.500 -0.002 0.000 0.715 192 K HN 0.503 nan 8.250 nan 0.000 0.439 196 A N 0.767 123.591 122.820 0.007 0.000 2.520 196 A HA 0.645 4.965 4.320 -0.000 0.000 0.245 196 A C 1.712 179.315 177.584 0.031 0.000 1.072 196 A CA 1.040 53.102 52.037 0.041 0.000 0.761 196 A CB 0.695 19.727 19.000 0.054 0.000 1.004 196 A HN 1.299 nan 8.150 nan 0.000 0.499 197 A N 2.115 124.961 122.820 0.042 0.000 1.897 197 A HA 0.085 4.405 4.320 -0.000 0.000 0.215 197 A C 1.007 178.605 177.584 0.024 0.000 1.181 197 A CA 1.147 53.201 52.037 0.029 0.000 0.620 197 A CB -0.054 18.966 19.000 0.033 0.000 0.821 197 A HN 0.825 nan 8.150 nan 0.000 0.443 198 Q N -0.671 119.147 119.800 0.030 0.000 2.289 198 Q HA 0.541 4.881 4.340 -0.000 0.000 0.270 198 Q C -1.956 174.057 176.000 0.022 0.000 1.038 198 Q CA -0.421 55.394 55.803 0.021 0.000 0.812 198 Q CB 2.589 31.338 28.738 0.017 0.000 1.300 198 Q HN 0.082 nan 8.270 nan 0.000 0.427 199 V N 2.390 122.314 119.914 0.016 0.000 2.444 199 V HA 0.407 4.527 4.120 -0.000 0.000 0.294 199 V C -0.266 175.834 176.094 0.010 0.000 1.022 199 V CA -0.714 61.595 62.300 0.015 0.000 0.850 199 V CB 1.921 33.752 31.823 0.014 0.000 0.992 199 V HN 0.523 nan 8.190 nan 0.000 0.426 200 V N 5.647 125.566 119.914 0.009 0.000 2.472 200 V HA 0.584 4.704 4.120 -0.000 0.000 0.290 200 V C -0.151 175.947 176.094 0.007 0.000 1.037 200 V CA -0.550 61.754 62.300 0.007 0.000 0.908 200 V CB 1.851 33.678 31.823 0.007 0.000 0.985 200 V HN 0.596 nan 8.190 nan 0.000 0.454 201 V N 3.565 123.483 119.914 0.005 0.000 2.604 201 V HA 0.677 4.797 4.120 -0.000 0.000 0.305 201 V C 0.180 176.277 176.094 0.005 0.000 1.043 201 V CA -0.433 61.870 62.300 0.005 0.000 0.888 201 V CB 2.215 34.040 31.823 0.004 0.000 0.995 201 V HN 1.042 nan 8.190 nan 0.000 0.429 202 T N 0.212 114.770 114.554 0.006 0.000 2.932 202 T HA 0.813 5.163 4.350 -0.000 0.000 0.289 202 T C -1.049 173.653 174.700 0.004 0.000 1.039 202 T CA -0.567 61.536 62.100 0.005 0.000 1.024 202 T CB 2.485 71.358 68.868 0.008 0.000 1.090 202 T HN 0.792 nan 8.240 nan 0.000 0.496 203 D N 0.229 120.631 120.400 0.004 0.000 2.798 203 D HA 0.133 4.773 4.640 -0.000 0.000 0.265 203 D C 0.409 176.710 176.300 0.002 0.000 1.223 203 D CA -0.556 53.445 54.000 0.002 0.000 0.743 203 D CB 1.580 42.380 40.800 0.000 0.000 1.276 203 D HN 0.546 nan 8.370 nan 0.000 0.421 204 L N 0.466 121.690 121.223 0.002 0.000 2.270 204 L HA 0.077 4.417 4.340 -0.000 0.000 0.210 204 L C 1.413 178.283 176.870 -0.001 0.000 1.104 204 L CA 0.626 55.467 54.840 0.002 0.000 0.804 204 L CB -0.074 41.987 42.059 0.003 0.000 0.937 204 L HN 0.151 nan 8.230 nan 0.000 0.450 205 S N 0.000 115.699 115.700 -0.003 0.000 2.438 205 S HA 0.465 4.935 4.470 -0.000 0.000 0.293 205 S C 1.029 175.626 174.600 -0.005 0.000 1.141 205 S CA -0.184 58.013 58.200 -0.005 0.000 1.080 205 S CB 1.790 64.985 63.200 -0.009 0.000 0.978 205 S HN 0.224 nan 8.310 nan 0.000 0.479 206 A N 4.678 127.496 122.820 -0.004 0.000 1.972 206 A HA 0.009 4.329 4.320 -0.000 0.000 0.219 206 A C 2.144 179.725 177.584 -0.005 0.000 1.169 206 A CA 2.038 54.072 52.037 -0.004 0.000 0.635 206 A CB -1.271 17.727 19.000 -0.003 0.000 0.810 206 A HN 0.807 nan 8.150 nan 0.000 0.446 207 T N -0.462 114.088 114.554 -0.007 0.000 2.777 207 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 207 T C 2.069 176.762 174.700 -0.011 0.000 1.040 207 T CA 1.478 63.573 62.100 -0.009 0.000 1.141 207 T CB -0.200 68.662 68.868 -0.010 0.000 0.868 207 T HN 0.512 nan 8.240 nan 0.000 0.444 208 R N 0.401 120.893 120.500 -0.012 0.000 2.115 208 R HA 0.116 4.456 4.340 -0.000 0.000 0.230 208 R C 2.372 178.667 176.300 -0.009 0.000 1.111 208 R CA 0.797 56.889 56.100 -0.013 0.000 0.976 208 R CB -0.370 29.921 30.300 -0.016 0.000 0.870 208 R HN 0.371 nan 8.270 nan 0.000 0.445 209 L N -0.178 121.041 121.223 -0.007 0.000 2.156 209 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 209 L C 2.561 179.428 176.870 -0.005 0.000 1.095 209 L CA 0.871 55.709 54.840 -0.005 0.000 0.770 209 L CB -0.356 41.701 42.059 -0.003 0.000 0.914 209 L HN 0.178 nan 8.230 nan 0.000 0.439 210 S N -0.262 115.435 115.700 -0.006 0.000 2.383 210 S HA -0.167 4.303 4.470 -0.000 0.000 0.227 210 S C 2.154 176.750 174.600 -0.007 0.000 1.026 210 S CA 1.149 59.345 58.200 -0.006 0.000 0.981 210 S CB -0.016 63.180 63.200 -0.006 0.000 0.818 210 S HN 0.164 nan 8.310 nan 0.000 0.472 211 K N 1.473 121.868 120.400 -0.008 0.000 2.097 211 K HA 0.138 4.458 4.320 -0.000 0.000 0.205 211 K C 2.151 178.746 176.600 -0.008 0.000 1.050 211 K CA 1.272 57.553 56.287 -0.009 0.000 0.938 211 K CB -0.973 31.520 32.500 -0.011 0.000 0.718 211 K HN 0.393 nan 8.250 nan 0.000 0.442 212 A N 1.474 124.290 122.820 -0.006 0.000 1.902 212 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 212 A C 2.134 179.716 177.584 -0.004 0.000 1.181 212 A CA 1.463 53.497 52.037 -0.005 0.000 0.623 212 A CB -0.335 18.664 19.000 -0.003 0.000 0.818 212 A HN 0.123 nan 8.150 nan 0.000 0.443 213 K N 0.027 120.425 120.400 -0.004 0.000 2.057 213 K HA -0.140 4.180 4.320 -0.000 0.000 0.207 213 K C 1.848 178.445 176.600 -0.005 0.000 1.049 213 K CA 1.709 57.994 56.287 -0.004 0.000 0.931 213 K CB -0.434 32.064 32.500 -0.004 0.000 0.714 213 K HN 0.705 nan 8.250 nan 0.000 0.440 214 E N 0.377 120.574 120.200 -0.006 0.000 2.118 214 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 214 E C 1.751 178.346 176.600 -0.008 0.000 0.992 214 E CA 1.388 57.783 56.400 -0.008 0.000 0.804 214 E CB -0.162 29.532 29.700 -0.009 0.000 0.741 214 E HN 0.485 nan 8.360 nan 0.000 0.458 215 I N -4.400 116.165 120.570 -0.008 0.000 3.875 215 I HA 0.381 4.551 4.170 -0.000 0.000 0.329 215 I C 1.156 177.268 176.117 -0.007 0.000 1.295 215 I CA 0.466 61.761 61.300 -0.009 0.000 1.129 215 I CB 0.725 38.719 38.000 -0.009 0.000 1.008 215 I HN 0.104 nan 8.210 nan 0.000 0.413 216 G N 1.114 109.911 108.800 -0.006 0.000 2.485 216 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.181 216 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.181 216 G C 0.485 175.384 174.900 -0.001 0.000 0.999 216 G CA -0.243 44.855 45.100 -0.004 0.000 0.721 216 G HN 0.700 nan 8.290 nan 0.000 0.486 217 A N 0.928 123.747 122.820 -0.001 0.000 2.546 217 A HA 0.458 4.778 4.320 -0.000 0.000 0.243 217 A C 1.182 178.767 177.584 0.001 0.000 1.063 217 A CA 1.093 53.130 52.037 0.001 0.000 0.757 217 A CB 0.194 19.194 19.000 0.001 0.000 0.991 217 A HN 0.252 nan 8.150 nan 0.000 0.503 218 D N 1.277 121.679 120.400 0.003 0.000 2.213 218 D HA 0.109 4.749 4.640 -0.000 0.000 0.205 218 D C 0.213 176.515 176.300 0.003 0.000 0.961 218 D CA 1.231 55.233 54.000 0.003 0.000 0.853 218 D CB 0.109 40.912 40.800 0.006 0.000 0.967 218 D HN 0.517 nan 8.370 nan 0.000 0.496 219 L N 0.173 121.398 121.223 0.003 0.000 2.434 219 L HA 0.418 4.758 4.340 -0.000 0.000 0.260 219 L C -0.739 176.132 176.870 0.003 0.000 0.983 219 L CA -1.055 53.787 54.840 0.003 0.000 0.820 219 L CB 2.905 44.967 42.059 0.004 0.000 1.361 219 L HN -0.260 nan 8.230 nan 0.000 0.410 220 V N 0.166 120.082 119.914 0.002 0.000 3.007 220 V HA 0.697 4.817 4.120 -0.000 0.000 0.311 220 V C -1.184 174.911 176.094 0.002 0.000 1.120 220 V CA -0.718 61.583 62.300 0.002 0.000 0.980 220 V CB 2.416 34.239 31.823 0.000 0.000 1.033 220 V HN 0.649 nan 8.190 nan 0.000 0.429 221 L N 2.743 123.967 121.223 0.002 0.000 2.441 221 L HA 0.515 4.855 4.340 -0.000 0.000 0.270 221 L C -0.430 176.441 176.870 0.002 0.000 0.973 221 L CA -0.305 54.536 54.840 0.002 0.000 0.842 221 L CB 1.929 43.991 42.059 0.004 0.000 1.239 221 L HN 0.990 nan 8.230 nan 0.000 0.406 222 Q N 3.985 123.785 119.800 0.001 0.000 2.286 222 Q HA 0.360 4.700 4.340 -0.000 0.000 0.257 222 Q C -0.832 175.168 176.000 0.001 0.000 0.941 222 Q CA -0.553 55.250 55.803 0.001 0.000 0.912 222 Q CB 1.158 29.896 28.738 -0.000 0.000 1.192 222 Q HN 0.417 nan 8.270 nan 0.000 0.410 223 I N 3.377 123.948 120.570 0.002 0.000 2.396 223 I HA 0.150 4.320 4.170 -0.000 0.000 0.292 223 I C 0.765 176.883 176.117 0.002 0.000 0.999 223 I CA 0.131 61.433 61.300 0.003 0.000 1.310 223 I CB 0.963 38.966 38.000 0.005 0.000 1.404 223 I HN 0.912 nan 8.210 nan 0.000 0.496 224 S N 5.829 121.530 115.700 0.002 0.000 3.571 224 S HA 0.348 4.818 4.470 -0.000 0.000 0.175 224 S C 0.779 175.380 174.600 0.001 0.000 0.907 224 S CA -0.351 57.849 58.200 0.001 0.000 1.087 224 S CB 0.823 64.023 63.200 -0.000 0.000 1.471 224 S HN 0.459 nan 8.310 nan 0.000 0.877 225 K N 1.568 121.968 120.400 -0.000 0.000 2.414 225 K HA 0.445 4.765 4.320 -0.000 0.000 0.204 225 K C -0.600 175.998 176.600 -0.002 0.000 1.026 225 K CA 0.093 56.379 56.287 -0.001 0.000 1.108 225 K CB 0.290 32.788 32.500 -0.002 0.000 0.855 225 K HN 0.481 nan 8.250 nan 0.000 0.517 226 E N 1.343 121.542 120.200 -0.003 0.000 2.422 226 E HA 0.006 4.356 4.350 -0.000 0.000 0.260 226 E C 0.363 176.961 176.600 -0.003 0.000 1.108 226 E CA 0.019 56.415 56.400 -0.006 0.000 0.943 226 E CB 0.496 30.192 29.700 -0.006 0.000 0.961 226 E HN 0.105 nan 8.360 nan 0.000 0.443 227 S N 1.150 116.843 115.700 -0.011 0.000 2.669 227 S HA 0.266 4.736 4.470 -0.000 0.000 0.270 227 S C -1.887 172.715 174.600 0.004 0.000 1.225 227 S CA -1.235 56.961 58.200 -0.007 0.000 0.991 227 S CB 1.236 64.419 63.200 -0.029 0.000 0.987 227 S HN 0.190 nan 8.310 nan 0.000 0.552 228 P HA -0.100 nan 4.420 nan 0.000 0.215 228 P C 1.334 178.672 177.300 0.064 0.000 1.153 228 P CA 1.305 64.467 63.100 0.104 0.000 0.853 228 P CB -0.018 31.814 31.700 0.220 0.000 0.788 229 Q N -0.353 119.380 119.800 -0.111 0.000 2.084 229 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 229 Q C 2.094 178.016 176.000 -0.131 0.000 0.978 229 Q CA 1.543 57.172 55.803 -0.290 0.000 0.844 229 Q CB -0.729 27.742 28.738 -0.446 0.000 0.898 229 Q HN 0.389 nan 8.270 nan 0.000 0.426 230 E N -0.136 120.014 120.200 -0.084 0.000 2.077 230 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 230 E C 1.757 178.342 176.600 -0.024 0.000 0.989 230 E CA 0.876 57.246 56.400 -0.051 0.000 0.800 230 E CB -0.058 29.619 29.700 -0.038 0.000 0.746 230 E HN 0.245 nan 8.360 nan 0.000 0.452 231 I N 1.137 121.704 120.570 -0.006 0.000 2.226 231 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 231 I C 2.469 178.596 176.117 0.017 0.000 1.100 231 I CA 1.248 62.554 61.300 0.010 0.000 1.374 231 I CB -1.482 36.532 38.000 0.024 0.000 1.057 231 I HN 0.050 nan 8.210 nan 0.000 0.413 232 A N 0.788 123.626 122.820 0.031 0.000 1.908 232 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 232 A C 2.497 180.092 177.584 0.019 0.000 1.181 232 A CA 1.495 53.560 52.037 0.047 0.000 0.627 232 A CB -0.588 18.469 19.000 0.095 0.000 0.818 232 A HN 0.335 nan 8.150 nan 0.000 0.445 233 R N -0.408 120.087 120.500 -0.008 0.000 2.081 233 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 233 R C 2.260 178.557 176.300 -0.005 0.000 1.131 233 R CA 1.639 57.731 56.100 -0.013 0.000 0.960 233 R CB -0.293 29.988 30.300 -0.032 0.000 0.856 233 R HN 0.511 nan 8.270 nan 0.000 0.436 234 K N 0.212 120.609 120.400 -0.005 0.000 2.057 234 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 234 K C 2.101 178.703 176.600 0.003 0.000 1.049 234 K CA 1.395 57.681 56.287 -0.002 0.000 0.931 234 K CB -0.142 32.357 32.500 -0.002 0.000 0.714 234 K HN 0.005 nan 8.250 nan 0.000 0.440 235 V N 1.588 121.507 119.914 0.008 0.000 2.287 235 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 235 V C 2.325 178.425 176.094 0.009 0.000 1.053 235 V CA 2.034 64.340 62.300 0.010 0.000 1.027 235 V CB -0.441 31.392 31.823 0.016 0.000 0.646 235 V HN 0.422 nan 8.190 nan 0.000 0.447 236 E N 0.258 120.465 120.200 0.011 0.000 2.110 236 E HA -0.161 4.189 4.350 -0.000 0.000 0.193 236 E C 2.265 178.869 176.600 0.006 0.000 0.988 236 E CA 1.306 57.712 56.400 0.010 0.000 0.804 236 E CB -0.446 29.262 29.700 0.014 0.000 0.745 236 E HN 0.571 nan 8.360 nan 0.000 0.458 237 G N 0.453 109.255 108.800 0.003 0.000 2.421 237 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.216 237 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.216 237 G C 1.477 176.378 174.900 0.002 0.000 1.171 237 G CA 0.782 45.883 45.100 0.001 0.000 0.775 237 G HN 0.278 nan 8.290 nan 0.000 0.543 238 Q N -0.485 119.317 119.800 0.002 0.000 2.119 238 Q HA 0.105 4.445 4.340 -0.000 0.000 0.201 238 Q C 2.598 178.600 176.000 0.004 0.000 0.972 238 Q CA 0.745 56.550 55.803 0.003 0.000 0.847 238 Q CB -0.141 28.599 28.738 0.003 0.000 0.903 238 Q HN 0.433 nan 8.270 nan 0.000 0.433 239 L N -1.364 119.862 121.223 0.005 0.000 2.341 239 L HA 0.076 4.416 4.340 -0.000 0.000 0.214 239 L C 1.330 178.203 176.870 0.005 0.000 1.115 239 L CA 0.589 55.432 54.840 0.005 0.000 0.820 239 L CB -0.009 42.053 42.059 0.005 0.000 0.944 239 L HN 0.460 nan 8.230 nan 0.000 0.452 240 G N 0.018 108.820 108.800 0.005 0.000 2.159 240 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.256 240 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.256 240 G C 0.158 175.061 174.900 0.005 0.000 0.977 240 G CA 0.078 45.180 45.100 0.004 0.000 0.652 240 G HN 0.531 nan 8.290 nan 0.000 0.531 241 C N -2.922 116.381 119.300 0.005 0.000 3.165 241 C HA 0.709 5.169 4.460 -0.000 0.000 0.345 241 C C -0.179 174.814 174.990 0.004 0.000 1.367 241 C CA -1.600 57.421 59.018 0.005 0.000 1.205 241 C CB 1.007 28.749 27.740 0.003 0.000 1.447 241 C HN 0.455 nan 8.230 nan 0.000 0.451 242 K N 2.018 122.419 120.400 0.003 0.000 2.205 242 K HA 0.536 4.856 4.320 -0.000 0.000 0.279 242 K C -2.370 174.220 176.600 -0.015 0.000 1.027 242 K CA -1.001 55.288 56.287 0.003 0.000 0.932 242 K CB 1.047 33.554 32.500 0.012 0.000 1.032 242 K HN 0.591 nan 8.250 nan 0.000 0.466 243 P HA 0.039 nan 4.420 nan 0.000 0.271 243 P C -0.524 176.726 177.300 -0.084 0.000 1.216 243 P CA 0.110 63.184 63.100 -0.044 0.000 0.776 243 P CB 0.896 32.579 31.700 -0.027 0.000 0.881 244 E N 0.700 120.802 120.200 -0.163 0.000 2.208 244 E HA 0.018 4.368 4.350 -0.000 0.000 0.193 244 E C 0.170 176.637 176.600 -0.221 0.000 0.988 244 E CA 0.880 57.129 56.400 -0.250 0.000 0.828 244 E CB 0.105 29.484 29.700 -0.535 0.000 0.763 244 E HN 0.237 nan 8.360 nan 0.000 0.478 245 V N 0.241 120.049 119.914 -0.177 0.000 2.760 245 V HA 0.326 4.446 4.120 -0.000 0.000 0.309 245 V C -0.461 175.605 176.094 -0.047 0.000 1.077 245 V CA -0.863 61.381 62.300 -0.095 0.000 0.910 245 V CB 2.303 34.090 31.823 -0.061 0.000 1.008 245 V HN -0.126 nan 8.190 nan 0.000 0.424 246 T N 5.457 119.993 114.554 -0.029 0.000 2.848 246 T HA 0.663 5.013 4.350 -0.000 0.000 0.285 246 T C -0.535 174.160 174.700 -0.009 0.000 0.995 246 T CA -0.194 61.897 62.100 -0.014 0.000 0.970 246 T CB 1.101 69.962 68.868 -0.011 0.000 0.976 246 T HN 0.428 nan 8.240 nan 0.000 0.441 247 I N 2.767 123.335 120.570 -0.002 0.000 2.382 247 I HA 0.296 4.466 4.170 -0.000 0.000 0.285 247 I C 0.228 176.346 176.117 0.003 0.000 1.007 247 I CA -0.791 60.510 61.300 0.001 0.000 1.142 247 I CB 1.294 39.299 38.000 0.007 0.000 1.289 247 I HN 0.373 nan 8.210 nan 0.000 0.453 248 E N 5.645 125.845 120.200 -0.000 0.000 2.105 248 E HA 0.190 4.540 4.350 -0.000 0.000 0.285 248 E C -0.624 175.978 176.600 0.004 0.000 1.055 248 E CA -0.109 56.291 56.400 -0.000 0.000 0.843 248 E CB 1.121 30.818 29.700 -0.006 0.000 1.067 248 E HN 0.662 nan 8.360 nan 0.000 0.398 249 C N 3.136 122.440 119.300 0.007 0.000 2.638 249 C HA 0.165 4.625 4.460 -0.000 0.000 0.282 249 C C 1.628 176.624 174.990 0.010 0.000 1.473 249 C CA 0.116 59.140 59.018 0.011 0.000 1.781 249 C CB -1.104 26.646 27.740 0.016 0.000 2.780 249 C HN 0.766 nan 8.230 nan 0.000 0.531 250 T N -4.062 110.495 114.554 0.005 0.000 2.989 250 T HA 0.346 4.696 4.350 -0.000 0.000 0.250 250 T C 1.668 176.367 174.700 -0.001 0.000 0.981 250 T CA 1.283 63.386 62.100 0.005 0.000 0.980 250 T CB 0.070 68.942 68.868 0.005 0.000 1.133 250 T HN 0.893 nan 8.240 nan 0.000 0.489 251 G N 1.861 110.657 108.800 -0.007 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 0.310 175.202 174.900 -0.014 0.000 0.977 251 G CA 0.066 45.157 45.100 -0.014 0.000 0.641 251 G HN 1.328 nan 8.290 nan 0.000 0.533 252 A N 0.211 123.026 122.820 -0.008 0.000 2.366 252 A HA 0.688 5.008 4.320 -0.000 0.000 0.272 252 A C 1.139 178.718 177.584 -0.007 0.000 1.135 252 A CA 1.073 53.106 52.037 -0.006 0.000 0.804 252 A CB 0.527 19.527 19.000 -0.000 0.000 1.064 252 A HN 0.622 nan 8.150 nan 0.000 0.499 253 E N 2.767 122.961 120.200 -0.009 0.000 2.097 253 E HA -0.234 4.116 4.350 -0.000 0.000 0.196 253 E C 1.897 178.494 176.600 -0.005 0.000 1.000 253 E CA 1.673 58.067 56.400 -0.010 0.000 0.804 253 E CB -0.127 29.568 29.700 -0.009 0.000 0.740 253 E HN 0.819 nan 8.360 nan 0.000 0.454 254 A N 0.350 123.173 122.820 0.005 0.000 1.933 254 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 254 A C 2.323 179.918 177.584 0.019 0.000 1.175 254 A CA 1.781 53.828 52.037 0.017 0.000 0.628 254 A CB -0.728 18.283 19.000 0.019 0.000 0.814 254 A HN 0.342 nan 8.150 nan 0.000 0.444 255 S N -0.539 115.166 115.700 0.009 0.000 2.383 255 S HA -0.071 4.399 4.470 -0.000 0.000 0.227 255 S C 1.882 176.481 174.600 -0.001 0.000 1.026 255 S CA 1.212 59.418 58.200 0.009 0.000 0.981 255 S CB -0.498 62.706 63.200 0.005 0.000 0.818 255 S HN 0.493 nan 8.310 nan 0.000 0.472 256 I N 1.334 121.895 120.570 -0.014 0.000 2.226 256 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 256 I C 2.739 178.819 176.117 -0.062 0.000 1.100 256 I CA 1.274 62.555 61.300 -0.033 0.000 1.374 256 I CB -0.419 37.559 38.000 -0.036 0.000 1.057 256 I HN 0.397 nan 8.210 nan 0.000 0.413 257 Q N 0.629 120.392 119.800 -0.062 0.000 2.084 257 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 257 Q C 2.494 178.435 176.000 -0.099 0.000 0.978 257 Q CA 1.714 57.436 55.803 -0.135 0.000 0.844 257 Q CB -0.303 28.414 28.738 -0.034 0.000 0.898 257 Q HN 0.591 nan 8.270 nan 0.000 0.426 258 A N 1.018 123.864 122.820 0.043 0.000 1.902 258 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 258 A C 2.302 179.924 177.584 0.064 0.000 1.181 258 A CA 1.615 53.721 52.037 0.114 0.000 0.623 258 A CB -1.144 17.902 19.000 0.077 0.000 0.818 258 A HN 0.482 nan 8.150 nan 0.000 0.443 259 G N -0.008 108.796 108.800 0.008 0.000 2.422 259 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 259 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 259 G C 1.521 176.415 174.900 -0.010 0.000 1.146 259 G CA 1.112 46.212 45.100 0.000 0.000 0.769 259 G HN 0.485 nan 8.290 nan 0.000 0.547 260 I N -0.747 119.776 120.570 -0.077 0.000 2.179 260 I HA -0.171 3.999 4.170 -0.000 0.000 0.242 260 I C 2.467 178.600 176.117 0.026 0.000 1.088 260 I CA 1.107 62.352 61.300 -0.092 0.000 1.357 260 I CB -0.311 37.544 38.000 -0.241 0.000 1.051 260 I HN 0.196 nan 8.210 nan 0.000 0.409 261 Y N 0.473 120.812 120.300 0.065 0.000 2.293 261 Y HA -0.189 4.361 4.550 -0.000 0.000 0.291 261 Y C 2.610 178.554 175.900 0.072 0.000 1.137 261 Y CA 0.694 58.812 58.100 0.030 0.000 1.202 261 Y CB -0.280 38.125 38.460 -0.092 0.000 0.990 261 Y HN 0.149 nan 8.280 nan 0.000 0.537 262 A N -0.512 122.418 122.820 0.183 0.000 1.975 262 A HA -0.011 4.309 4.320 -0.000 0.000 0.215 262 A C 1.250 178.878 177.584 0.072 0.000 1.170 262 A CA 0.625 52.727 52.037 0.109 0.000 0.656 262 A CB -0.768 18.274 19.000 0.070 0.000 0.821 262 A HN 0.167 nan 8.150 nan 0.000 0.449 263 T N 1.289 115.876 114.554 0.056 0.000 2.916 263 T HA 0.244 4.594 4.350 -0.000 0.000 0.303 263 T C 0.384 175.092 174.700 0.013 0.000 1.025 263 T CA -0.270 61.840 62.100 0.016 0.000 1.142 263 T CB 0.464 69.329 68.868 -0.005 0.000 0.947 263 T HN 0.458 nan 8.240 nan 0.000 0.544 264 R N 2.340 122.832 120.500 -0.014 0.000 2.623 264 R HA 0.091 4.431 4.340 -0.000 0.000 0.271 264 R C 0.065 176.346 176.300 -0.032 0.000 1.043 264 R CA -0.151 55.937 56.100 -0.020 0.000 1.083 264 R CB 0.290 30.567 30.300 -0.038 0.000 0.974 264 R HN 0.626 nan 8.270 nan 0.000 0.436 265 S N 1.720 117.401 115.700 -0.032 0.000 2.552 265 S HA 0.182 4.652 4.470 -0.000 0.000 0.289 265 S C 1.061 175.638 174.600 -0.038 0.000 1.304 265 S CA 0.664 58.837 58.200 -0.046 0.000 1.063 265 S CB 1.056 64.229 63.200 -0.045 0.000 0.848 265 S HN 0.911 nan 8.310 nan 0.000 0.499 266 G N 2.000 110.776 108.800 -0.040 0.000 2.179 266 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.260 266 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.260 266 G C 0.445 175.325 174.900 -0.032 0.000 0.977 266 G CA 0.052 45.134 45.100 -0.030 0.000 0.641 266 G HN 1.093 nan 8.290 nan 0.000 0.533 267 G N -1.183 107.590 108.800 -0.044 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 -0.260 174.614 174.900 -0.043 0.000 1.416 267 G CA 0.612 45.678 45.100 -0.057 0.000 1.052 267 G HN 0.777 nan 8.290 nan 0.000 0.542 268 T N -0.057 114.468 114.554 -0.047 0.000 2.916 268 T HA 0.429 4.779 4.350 -0.000 0.000 0.298 268 T C -1.312 173.369 174.700 -0.032 0.000 1.031 268 T CA -0.304 61.776 62.100 -0.033 0.000 0.993 268 T CB 1.799 70.655 68.868 -0.021 0.000 1.045 268 T HN 0.437 nan 8.240 nan 0.000 0.454 269 L N 4.406 125.613 121.223 -0.027 0.000 2.298 269 L HA 0.717 5.057 4.340 -0.000 0.000 0.284 269 L C -1.055 175.802 176.870 -0.022 0.000 1.013 269 L CA -0.542 54.284 54.840 -0.024 0.000 0.824 269 L CB 0.983 43.026 42.059 -0.027 0.000 1.221 269 L HN 0.460 nan 8.230 nan 0.000 0.418 270 V N 6.546 126.449 119.914 -0.018 0.000 2.394 270 V HA 0.393 4.513 4.120 -0.000 0.000 0.282 270 V C 0.119 176.206 176.094 -0.011 0.000 1.031 270 V CA -0.547 61.743 62.300 -0.017 0.000 0.881 270 V CB 1.426 33.238 31.823 -0.018 0.000 0.982 270 V HN 0.591 nan 8.190 nan 0.000 0.451 271 L N 5.392 126.609 121.223 -0.009 0.000 2.264 271 L HA 0.403 4.743 4.340 -0.000 0.000 0.287 271 L C 0.609 177.482 176.870 0.005 0.000 1.039 271 L CA -0.175 54.661 54.840 -0.005 0.000 0.829 271 L CB 1.270 43.323 42.059 -0.010 0.000 1.211 271 L HN 0.485 nan 8.230 nan 0.000 0.427 272 V N 1.722 121.639 119.914 0.006 0.000 2.806 272 V HA 0.150 4.270 4.120 -0.000 0.000 0.239 272 V C 1.426 177.521 176.094 0.001 0.000 1.113 272 V CA 0.546 62.853 62.300 0.013 0.000 1.137 272 V CB 0.161 31.997 31.823 0.022 0.000 0.865 272 V HN 0.824 nan 8.190 nan 0.000 0.482 273 G N 1.255 110.054 108.800 -0.002 0.000 2.432 273 G HA2 0.350 4.310 3.960 -0.000 0.000 0.239 273 G HA3 0.350 4.310 3.960 -0.000 0.000 0.239 273 G C -0.459 174.429 174.900 -0.021 0.000 1.291 273 G CA -0.112 44.982 45.100 -0.010 0.000 0.863 273 G HN 0.137 nan 8.290 nan 0.000 0.560 274 L N 2.575 123.776 121.223 -0.036 0.000 2.264 274 L HA 0.451 4.791 4.340 -0.000 0.000 0.289 274 L C 1.057 177.897 176.870 -0.050 0.000 1.044 274 L CA 0.118 54.927 54.840 -0.051 0.000 0.807 274 L CB 0.807 42.815 42.059 -0.084 0.000 1.192 274 L HN 0.713 nan 8.230 nan 0.000 0.425 275 G N 2.785 111.559 108.800 -0.042 0.000 3.039 275 G HA2 0.445 4.405 3.960 -0.000 0.000 0.159 275 G HA3 0.445 4.405 3.960 -0.000 0.000 0.159 275 G C -0.242 174.632 174.900 -0.043 0.000 1.284 275 G CA -0.224 44.853 45.100 -0.039 0.000 0.996 275 G HN 0.538 nan 8.290 nan 0.000 0.592 276 S N -0.357 115.323 115.700 -0.035 0.000 2.634 276 S HA 0.282 4.752 4.470 -0.000 0.000 0.261 276 S C 0.363 174.945 174.600 -0.029 0.000 1.271 276 S CA -0.426 57.754 58.200 -0.033 0.000 0.985 276 S CB 1.142 64.326 63.200 -0.026 0.000 0.968 276 S HN 0.535 nan 8.310 nan 0.000 0.568 280 T N 2.724 117.268 114.554 -0.016 0.000 2.749 280 T HA 0.726 5.076 4.350 -0.000 0.000 0.287 280 T C 0.203 174.890 174.700 -0.022 0.000 0.970 280 T CA -0.639 61.453 62.100 -0.014 0.000 0.980 280 T CB 0.722 69.587 68.868 -0.006 0.000 0.924 280 T HN 0.801 nan 8.240 nan 0.000 0.456 281 V N 1.257 121.153 119.914 -0.031 0.000 3.159 281 V HA 0.764 4.884 4.120 -0.000 0.000 0.308 281 V C -2.713 173.344 176.094 -0.063 0.000 1.190 281 V CA -2.656 59.608 62.300 -0.060 0.000 1.037 281 V CB 2.039 33.818 31.823 -0.073 0.000 1.060 281 V HN 0.558 nan 8.190 nan 0.000 0.437 282 P HA 0.294 nan 4.420 nan 0.000 0.225 282 P C 0.966 178.234 177.300 -0.053 0.000 1.813 282 P CA -0.123 62.927 63.100 -0.083 0.000 1.013 282 P CB 0.742 32.316 31.700 -0.209 0.000 1.961 283 L N 1.229 122.433 121.223 -0.032 0.000 2.043 283 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 283 L C 2.168 179.037 176.870 -0.002 0.000 1.075 283 L CA 1.408 56.235 54.840 -0.023 0.000 0.752 283 L CB -0.395 41.654 42.059 -0.018 0.000 0.891 283 L HN 0.199 nan 8.230 nan 0.000 0.432 284 L N -0.473 120.762 121.223 0.019 0.000 2.042 284 L HA -0.306 4.033 4.340 -0.000 0.000 0.210 284 L C 2.448 179.342 176.870 0.041 0.000 1.076 284 L CA 2.127 56.984 54.840 0.029 0.000 0.749 284 L CB -0.825 41.260 42.059 0.044 0.000 0.893 284 L HN 0.299 nan 8.230 nan 0.000 0.432 285 H N -0.644 118.415 119.070 -0.018 0.000 2.387 285 H HA -0.103 4.454 4.556 0.000 0.000 0.299 285 H C 2.008 177.320 175.328 -0.026 0.000 1.099 285 H CA 1.903 57.948 56.048 -0.004 0.000 1.315 285 H CB -0.038 29.726 29.762 0.003 0.000 1.380 285 H HN 0.503 nan 8.280 nan 0.000 0.513 286 A N 0.410 123.212 122.820 -0.029 0.000 1.855 286 A HA 0.096 4.416 4.320 -0.000 0.000 0.213 286 A C 2.604 180.142 177.584 -0.077 0.000 1.195 286 A CA 1.283 53.277 52.037 -0.071 0.000 0.610 286 A CB -1.278 17.696 19.000 -0.043 0.000 0.837 286 A HN 0.555 nan 8.150 nan 0.000 0.444 287 A N -0.321 122.469 122.820 -0.050 0.000 1.883 287 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 287 A C 2.012 179.566 177.584 -0.049 0.000 1.186 287 A CA 1.884 53.896 52.037 -0.041 0.000 0.624 287 A CB -0.602 18.383 19.000 -0.025 0.000 0.822 287 A HN 0.511 nan 8.150 nan 0.000 0.444 288 I N -0.672 119.863 120.570 -0.059 0.000 3.001 288 I HA -0.070 4.100 4.170 -0.000 0.000 0.268 288 I C 1.790 177.859 176.117 -0.081 0.000 1.267 288 I CA 0.871 62.136 61.300 -0.059 0.000 1.472 288 I CB -0.195 37.777 38.000 -0.047 0.000 1.089 288 I HN 0.220 nan 8.210 nan 0.000 0.468 289 R N 0.204 120.634 120.500 -0.116 0.000 2.468 289 R HA 0.222 4.562 4.340 -0.000 0.000 0.280 289 R C -0.131 176.123 176.300 -0.077 0.000 0.963 289 R CA -0.040 55.991 56.100 -0.114 0.000 1.083 289 R CB 0.099 30.288 30.300 -0.185 0.000 1.200 289 R HN 0.260 nan 8.270 nan 0.000 0.541 290 E N 0.508 120.671 120.200 -0.061 0.000 2.360 290 E HA -0.173 4.177 4.350 -0.000 0.000 0.238 290 E C -0.841 175.734 176.600 -0.043 0.000 1.186 290 E CA 0.358 56.733 56.400 -0.043 0.000 0.719 290 E CB -1.101 28.580 29.700 -0.031 0.000 1.236 290 E HN 0.048 nan 8.360 nan 0.000 0.386 291 V N 2.076 121.959 119.914 -0.053 0.000 2.368 291 V HA 0.059 4.179 4.120 -0.000 0.000 0.266 291 V C 0.541 176.613 176.094 -0.036 0.000 1.045 291 V CA -0.270 62.003 62.300 -0.045 0.000 0.899 291 V CB 1.115 32.908 31.823 -0.050 0.000 1.006 291 V HN 0.141 nan 8.190 nan 0.000 0.470 292 D N 4.798 125.180 120.400 -0.029 0.000 2.382 292 D HA 0.344 4.984 4.640 -0.000 0.000 0.245 292 D C -0.039 176.246 176.300 -0.024 0.000 1.120 292 D CA 0.213 54.199 54.000 -0.023 0.000 0.890 292 D CB 1.587 42.377 40.800 -0.017 0.000 1.201 292 D HN 0.346 nan 8.370 nan 0.000 0.433 293 I N 2.249 122.805 120.570 -0.023 0.000 2.390 293 I HA 0.188 4.358 4.170 -0.000 0.000 0.283 293 I C 0.160 176.266 176.117 -0.018 0.000 1.016 293 I CA -0.534 60.752 61.300 -0.023 0.000 1.151 293 I CB 0.733 38.717 38.000 -0.026 0.000 1.293 293 I HN -0.080 nan 8.210 nan 0.000 0.458 294 K N 4.509 124.898 120.400 -0.018 0.000 2.292 294 K HA 0.626 4.946 4.320 -0.000 0.000 0.257 294 K C 0.114 176.706 176.600 -0.014 0.000 0.940 294 K CA -0.614 55.663 56.287 -0.016 0.000 0.811 294 K CB 2.665 35.151 32.500 -0.023 0.000 1.120 294 K HN 0.660 nan 8.250 nan 0.000 0.428 295 G N 0.849 109.647 108.800 -0.004 0.000 2.522 295 G HA2 0.523 4.483 3.960 -0.000 0.000 0.304 295 G HA3 0.523 4.483 3.960 -0.000 0.000 0.304 295 G C -0.996 173.924 174.900 0.033 0.000 1.210 295 G CA -0.464 44.643 45.100 0.011 0.000 0.960 295 G HN 0.317 nan 8.290 nan 0.000 0.497 296 V N 0.126 120.082 119.914 0.069 0.000 2.638 296 V HA 0.488 4.608 4.120 -0.000 0.000 0.306 296 V C -1.476 174.730 176.094 0.187 0.000 1.052 296 V CA -0.573 61.812 62.300 0.142 0.000 0.885 296 V CB 1.829 33.723 31.823 0.119 0.000 0.999 296 V HN 0.625 nan 8.190 nan 0.000 0.424 297 F N 6.560 126.517 119.950 0.012 0.000 2.451 297 F HA 0.628 5.155 4.527 -0.000 0.000 0.367 297 F C 0.856 176.486 175.800 -0.285 0.000 1.100 297 F CA -0.710 57.199 58.000 -0.150 0.000 1.171 297 F CB -0.178 38.719 39.000 -0.172 0.000 1.405 297 F HN 0.684 nan 8.300 nan 0.000 0.482 298 R N 1.603 121.718 120.500 -0.643 0.000 3.956 298 R HA -0.315 4.025 4.340 -0.000 0.000 0.281 298 R C -1.145 174.704 176.300 -0.751 0.000 0.339 298 R CA 2.374 57.906 56.100 -0.946 0.000 1.009 298 R CB -1.372 28.024 30.300 -1.507 0.000 0.951 298 R HN 0.689 nan 8.270 nan 0.000 0.579 299 Y N -2.133 117.931 120.300 -0.394 0.000 2.810 299 Y HA 0.549 5.099 4.550 0.000 0.000 0.355 299 Y C -1.147 174.489 175.900 -0.441 0.000 1.211 299 Y CA -1.486 56.238 58.100 -0.627 0.000 1.112 299 Y CB 0.724 39.151 38.460 -0.055 0.000 1.383 299 Y HN 0.878 nan 8.280 nan 0.000 0.458 300 C N -0.077 119.151 119.300 -0.120 0.000 3.090 300 C HA 0.678 5.138 4.460 -0.000 0.000 0.347 300 C C -0.705 174.377 174.990 0.154 0.000 1.147 300 C CA -0.956 57.960 59.018 -0.169 0.000 1.305 300 C CB 1.251 28.607 27.740 -0.639 0.000 1.692 300 C HN 1.132 nan 8.230 nan 0.000 0.506 301 N N 1.375 120.305 118.700 0.384 0.000 2.738 301 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 301 N C 0.714 176.373 175.510 0.248 0.000 1.047 301 N CA 1.464 54.726 53.050 0.353 0.000 0.707 301 N CB -1.268 37.383 38.487 0.272 0.000 0.937 301 N HN 1.198 nan 8.380 nan 0.000 0.545 302 T N -6.004 108.717 114.554 0.277 0.000 2.959 302 T HA 0.085 4.435 4.350 -0.000 0.000 0.254 302 T C 1.468 176.135 174.700 -0.054 0.000 1.003 302 T CA -0.368 61.789 62.100 0.095 0.000 0.950 302 T CB -0.002 68.866 68.868 0.001 0.000 1.090 302 T HN 0.365 nan 8.240 nan 0.000 0.503 303 W N 2.218 123.342 121.300 -0.294 0.000 2.354 303 W HA 0.034 4.693 4.660 -0.000 0.000 0.315 303 W C -1.157 175.113 176.519 -0.414 0.000 1.206 303 W CA 1.194 58.228 57.345 -0.518 0.000 1.290 303 W CB -1.285 27.466 29.460 -1.182 0.000 1.152 303 W HN 0.303 nan 8.180 nan 0.000 0.489 304 P HA -0.173 nan 4.420 nan 0.000 0.215 304 P C 1.824 179.100 177.300 -0.040 0.000 1.153 304 P CA 1.695 64.776 63.100 -0.031 0.000 0.853 304 P CB -0.245 31.491 31.700 0.061 0.000 0.788 305 V N 0.034 119.923 119.914 -0.042 0.000 2.295 305 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 305 V C 2.427 178.463 176.094 -0.096 0.000 1.049 305 V CA 2.303 64.575 62.300 -0.047 0.000 1.024 305 V CB -1.655 30.153 31.823 -0.025 0.000 0.648 305 V HN 0.096 nan 8.190 nan 0.000 0.447 306 A N -0.214 122.501 122.820 -0.174 0.000 1.902 306 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 306 A C 2.163 179.639 177.584 -0.179 0.000 1.181 306 A CA 2.013 53.912 52.037 -0.230 0.000 0.623 306 A CB -0.572 18.171 19.000 -0.429 0.000 0.818 306 A HN 0.516 nan 8.150 nan 0.000 0.443 307 I N -0.121 120.353 120.570 -0.161 0.000 2.286 307 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 307 I C 1.400 177.480 176.117 -0.062 0.000 1.115 307 I CA 0.334 61.577 61.300 -0.094 0.000 1.392 307 I CB -0.334 37.643 38.000 -0.038 0.000 1.065 307 I HN 0.160 nan 8.210 nan 0.000 0.418 311 A N 0.618 123.409 122.820 -0.048 0.000 2.019 311 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 311 A C 2.095 179.660 177.584 -0.032 0.000 1.164 311 A CA 2.159 54.172 52.037 -0.039 0.000 0.644 311 A CB -0.443 18.538 19.000 -0.032 0.000 0.805 311 A HN 0.537 nan 8.150 nan 0.000 0.449 312 S N -1.893 113.789 115.700 -0.031 0.000 2.575 312 S HA 0.152 4.622 4.470 -0.000 0.000 0.215 312 S C 0.485 175.070 174.600 -0.026 0.000 0.966 312 S CA 0.404 58.589 58.200 -0.026 0.000 0.911 312 S CB 0.062 63.249 63.200 -0.023 0.000 0.780 312 S HN 0.383 nan 8.310 nan 0.000 0.514 313 K N 0.629 121.010 120.400 -0.031 0.000 3.129 313 K HA -0.124 4.196 4.320 -0.000 0.000 0.273 313 K C 0.496 177.079 176.600 -0.028 0.000 1.123 313 K CA 0.882 57.151 56.287 -0.030 0.000 0.800 313 K CB -2.873 29.612 32.500 -0.025 0.000 1.238 313 K HN 0.528 nan 8.250 nan 0.000 0.492 314 S N -0.549 115.133 115.700 -0.030 0.000 2.527 314 S HA 0.081 4.551 4.470 -0.000 0.000 0.222 314 S C 0.818 175.400 174.600 -0.030 0.000 0.985 314 S CA 0.473 58.656 58.200 -0.028 0.000 0.921 314 S CB 0.662 63.845 63.200 -0.029 0.000 0.772 314 S HN 0.313 nan 8.310 nan 0.000 0.529 315 V N 1.735 121.628 119.914 -0.035 0.000 3.012 315 V HA 0.606 4.726 4.120 -0.000 0.000 0.307 315 V C -2.079 173.993 176.094 -0.037 0.000 1.166 315 V CA -1.039 61.240 62.300 -0.036 0.000 0.974 315 V CB 2.399 34.196 31.823 -0.045 0.000 1.040 315 V HN 0.144 nan 8.190 nan 0.000 0.428 316 N N 3.669 122.351 118.700 -0.031 0.000 2.524 316 N HA 0.366 5.106 4.740 -0.000 0.000 0.261 316 N C 0.198 175.691 175.510 -0.028 0.000 0.998 316 N CA 0.083 53.116 53.050 -0.029 0.000 0.915 316 N CB 1.793 40.266 38.487 -0.023 0.000 1.187 316 N HN 0.628 nan 8.380 nan 0.000 0.507 317 V N 1.238 121.132 119.914 -0.032 0.000 3.590 317 V HA 0.200 4.320 4.120 -0.000 0.000 0.265 317 V C 1.721 177.803 176.094 -0.019 0.000 1.239 317 V CA 0.525 62.807 62.300 -0.029 0.000 1.117 317 V CB -0.442 31.357 31.823 -0.040 0.000 0.818 317 V HN 0.407 nan 8.190 nan 0.000 0.451 318 K N 1.275 121.664 120.400 -0.018 0.000 2.074 318 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 318 K C -0.178 176.416 176.600 -0.010 0.000 1.048 318 K CA 2.246 58.526 56.287 -0.011 0.000 0.926 318 K CB -1.444 31.048 32.500 -0.013 0.000 0.713 318 K HN 0.467 nan 8.250 nan 0.000 0.444 319 P HA -0.132 nan 4.420 nan 0.000 0.223 319 P C 0.842 178.137 177.300 -0.009 0.000 1.144 319 P CA 0.995 64.087 63.100 -0.013 0.000 0.783 319 P CB 0.043 31.735 31.700 -0.014 0.000 0.771 320 L N -1.886 119.333 121.223 -0.006 0.000 2.201 320 L HA -0.045 4.295 4.340 -0.000 0.000 0.212 320 L C 0.730 177.605 176.870 0.009 0.000 1.105 320 L CA 0.498 55.338 54.840 0.000 0.000 0.775 320 L CB -0.629 41.431 42.059 0.002 0.000 0.913 320 L HN -0.205 nan 8.230 nan 0.000 0.440 321 V N 0.929 120.849 119.914 0.010 0.000 2.439 321 V HA -0.014 4.106 4.120 -0.000 0.000 0.271 321 V C 1.360 177.459 176.094 0.009 0.000 1.040 321 V CA 0.758 63.070 62.300 0.021 0.000 1.002 321 V CB 0.885 32.721 31.823 0.022 0.000 1.000 321 V HN 0.423 nan 8.190 nan 0.000 0.477 322 T N 0.531 115.101 114.554 0.028 0.000 2.990 322 T HA 0.241 4.591 4.350 -0.000 0.000 0.250 322 T C 0.360 175.058 174.700 -0.004 0.000 1.041 322 T CA 0.181 62.286 62.100 0.008 0.000 1.010 322 T CB 0.029 68.914 68.868 0.027 0.000 1.003 322 T HN 0.667 nan 8.240 nan 0.000 0.499 323 H N 0.624 119.679 119.070 -0.024 0.000 3.046 323 H HA 0.617 5.173 4.556 0.000 0.000 0.361 323 H C -1.306 173.962 175.328 -0.100 0.000 1.235 323 H CA -1.220 54.765 56.048 -0.104 0.000 1.146 323 H CB 1.706 31.440 29.762 -0.046 0.000 1.859 323 H HN 0.310 nan 8.280 nan 0.000 0.548 324 R N 2.771 123.262 120.500 -0.015 0.000 2.604 324 R HA 0.569 4.909 4.340 -0.000 0.000 0.281 324 R C -2.010 174.182 176.300 -0.180 0.000 1.020 324 R CA -0.784 55.316 56.100 -0.001 0.000 0.899 324 R CB 1.627 31.924 30.300 -0.006 0.000 1.205 324 R HN 0.175 nan 8.270 nan 0.000 0.450 325 F N 1.417 121.416 119.950 0.082 0.000 2.599 325 F HA 0.568 5.095 4.527 0.000 0.000 0.311 325 F C -2.262 173.537 175.800 -0.003 0.000 1.076 325 F CA -2.496 55.529 58.000 0.041 0.000 0.937 325 F CB 2.378 41.384 39.000 0.010 0.000 1.282 325 F HN 0.409 nan 8.300 nan 0.000 0.460 326 P HA 0.067 nan 4.420 nan 0.000 0.274 326 P C 0.765 178.093 177.300 0.047 0.000 1.237 326 P CA -0.296 62.840 63.100 0.061 0.000 0.793 326 P CB 1.299 33.019 31.700 0.033 0.000 0.977 327 L N 2.408 123.621 121.223 -0.016 0.000 2.089 327 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 327 L C 1.980 178.817 176.870 -0.056 0.000 1.079 327 L CA 2.141 56.955 54.840 -0.043 0.000 0.758 327 L CB -1.470 40.544 42.059 -0.075 0.000 0.891 327 L HN 0.301 nan 8.230 nan 0.000 0.433 328 E N -0.254 119.922 120.200 -0.040 0.000 2.265 328 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 328 E C 1.304 177.870 176.600 -0.056 0.000 0.996 328 E CA 1.088 57.460 56.400 -0.046 0.000 0.832 328 E CB -0.130 29.555 29.700 -0.025 0.000 0.756 328 E HN 0.485 nan 8.360 nan 0.000 0.491 329 K N -0.109 120.269 120.400 -0.037 0.000 2.570 329 K HA 0.308 4.628 4.320 -0.000 0.000 0.210 329 K C 1.214 177.689 176.600 -0.208 0.000 1.048 329 K CA 0.177 56.420 56.287 -0.072 0.000 1.167 329 K CB 0.772 33.308 32.500 0.060 0.000 0.892 329 K HN 0.045 nan 8.250 nan 0.000 0.480 330 A N 0.953 123.658 122.820 -0.193 0.000 1.917 330 A HA -0.194 4.126 4.320 -0.000 0.000 0.219 330 A C 1.895 179.274 177.584 -0.341 0.000 1.182 330 A CA 1.431 53.323 52.037 -0.242 0.000 0.633 330 A CB -0.260 18.564 19.000 -0.294 0.000 0.819 330 A HN 0.226 nan 8.150 nan 0.000 0.448 331 L N -0.456 120.548 121.223 -0.365 0.000 2.017 331 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 331 L C 2.437 179.144 176.870 -0.271 0.000 1.073 331 L CA 2.229 56.842 54.840 -0.378 0.000 0.745 331 L CB -0.789 41.109 42.059 -0.268 0.000 0.894 331 L HN 0.365 nan 8.230 nan 0.000 0.432 332 E N -0.509 119.527 120.200 -0.274 0.000 2.118 332 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 332 E C 2.291 178.580 176.600 -0.518 0.000 0.992 332 E CA 1.340 57.562 56.400 -0.296 0.000 0.804 332 E CB -0.481 29.066 29.700 -0.256 0.000 0.741 332 E HN 0.476 nan 8.360 nan 0.000 0.458 333 A N -0.022 122.315 122.820 -0.806 0.000 1.902 333 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 333 A C 1.878 179.332 177.584 -0.217 0.000 1.181 333 A CA 1.114 52.614 52.037 -0.895 0.000 0.623 333 A CB -0.670 17.901 19.000 -0.716 0.000 0.818 333 A HN 0.213 nan 8.150 nan 0.000 0.443 334 F N 0.477 120.206 119.950 -0.368 0.000 2.186 334 F HA -0.052 4.475 4.527 -0.000 0.000 0.299 334 F C 2.448 178.256 175.800 0.014 0.000 1.090 334 F CA 1.302 59.150 58.000 -0.252 0.000 1.307 334 F CB -0.185 38.389 39.000 -0.710 0.000 1.019 334 F HN 0.238 nan 8.300 nan 0.000 0.489 335 E N -0.598 119.687 120.200 0.141 0.000 2.152 335 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 335 E C 2.180 178.870 176.600 0.149 0.000 0.983 335 E CA 1.406 57.937 56.400 0.217 0.000 0.818 335 E CB -0.619 29.163 29.700 0.135 0.000 0.758 335 E HN 0.315 nan 8.360 nan 0.000 0.467 336 T N 1.061 115.651 114.554 0.060 0.000 2.821 336 T HA -0.097 4.253 4.350 -0.000 0.000 0.267 336 T C 1.566 176.331 174.700 0.108 0.000 1.046 336 T CA 0.689 62.826 62.100 0.062 0.000 1.139 336 T CB -0.367 68.512 68.868 0.019 0.000 0.871 336 T HN 0.159 nan 8.240 nan 0.000 0.454 337 F N 2.000 121.938 119.950 -0.019 0.000 2.095 337 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 337 F C 2.255 178.076 175.800 0.035 0.000 1.104 337 F CA 1.400 59.387 58.000 -0.021 0.000 1.232 337 F CB -0.072 38.851 39.000 -0.128 0.000 0.987 337 F HN -0.027 nan 8.300 nan 0.000 0.475 338 K N 0.000 120.634 120.400 0.390 0.000 2.152 338 K HA -0.174 4.146 4.320 -0.000 0.000 0.206 338 K C 1.867 178.542 176.600 0.125 0.000 1.048 338 K CA 1.136 57.594 56.287 0.285 0.000 0.933 338 K CB -0.101 32.566 32.500 0.279 0.000 0.721 338 K HN 0.110 nan 8.250 nan 0.000 0.447 339 K N -0.541 119.914 120.400 0.091 0.000 2.281 339 K HA -0.101 4.219 4.320 -0.000 0.000 0.203 339 K C 1.543 178.146 176.600 0.006 0.000 1.046 339 K CA 1.257 57.573 56.287 0.048 0.000 0.938 339 K CB -0.280 32.251 32.500 0.051 0.000 0.737 339 K HN 0.474 nan 8.250 nan 0.000 0.458 340 G N 0.653 109.425 108.800 -0.048 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 0.029 174.873 174.900 -0.094 0.000 0.987 340 G CA 0.367 45.408 45.100 -0.098 0.000 0.625 340 G HN 0.280 nan 8.290 nan 0.000 0.532 341 L N 1.262 122.454 121.223 -0.051 0.000 2.399 341 L HA 0.734 5.074 4.340 -0.000 0.000 0.266 341 L C 1.070 177.918 176.870 -0.036 0.000 1.114 341 L CA 1.383 56.205 54.840 -0.029 0.000 0.804 341 L CB 1.121 43.185 42.059 0.009 0.000 1.146 341 L HN 1.986 nan 8.230 nan 0.000 0.451 342 G N 2.394 111.180 108.800 -0.023 0.000 2.757 342 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.638 342 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.638 342 G C -0.752 174.111 174.900 -0.061 0.000 1.344 342 G CA -0.016 45.078 45.100 -0.011 0.000 0.855 342 G HN 0.990 nan 8.290 nan 0.000 0.537 343 L N -0.662 120.538 121.223 -0.038 0.000 3.660 343 L HA 0.789 5.129 4.340 -0.000 0.000 0.198 343 L C 0.769 177.624 176.870 -0.025 0.000 1.268 343 L CA 0.781 55.588 54.840 -0.055 0.000 1.618 343 L CB -0.162 41.883 42.059 -0.023 0.000 1.863 343 L HN 0.825 nan 8.230 nan 0.000 0.860 344 K N 1.166 121.582 120.400 0.027 0.000 2.276 344 K HA 0.514 4.834 4.320 -0.000 0.000 0.285 344 K C -0.779 175.886 176.600 0.108 0.000 1.062 344 K CA 0.187 56.516 56.287 0.071 0.000 0.918 344 K CB 0.110 32.644 32.500 0.056 0.000 1.055 344 K HN 0.344 nan 8.250 nan 0.000 0.477 348 K N 1.813 122.206 120.400 -0.013 0.000 2.334 348 K HA 0.366 4.686 4.320 -0.000 0.000 0.265 348 K C 0.124 176.624 176.600 -0.166 0.000 1.039 348 K CA -0.452 55.758 56.287 -0.128 0.000 0.920 348 K CB 1.521 33.947 32.500 -0.124 0.000 1.160 348 K HN 0.651 nan 8.250 nan 0.000 0.451 349 C N 0.460 119.624 119.300 -0.225 0.000 2.673 349 C HA 0.072 4.532 4.460 -0.000 0.000 0.264 349 C C 0.769 175.604 174.990 -0.259 0.000 1.304 349 C CA -0.164 58.727 59.018 -0.212 0.000 1.727 349 C CB -0.353 27.268 27.740 -0.197 0.000 1.932 349 C HN 0.652 nan 8.230 nan 0.000 0.563 350 D N 0.936 121.125 120.400 -0.352 0.000 2.412 350 D HA 0.231 4.871 4.640 -0.000 0.000 0.224 350 D C -1.817 174.345 176.300 -0.230 0.000 1.093 350 D CA -1.910 51.902 54.000 -0.313 0.000 0.850 350 D CB 1.402 41.967 40.800 -0.391 0.000 1.046 350 D HN 0.023 nan 8.370 nan 0.000 0.507 351 P HA -0.123 nan 4.420 nan 0.000 0.219 351 P C 1.176 178.434 177.300 -0.069 0.000 1.146 351 P CA 0.910 63.956 63.100 -0.090 0.000 0.808 351 P CB 0.230 31.898 31.700 -0.053 0.000 0.779 352 S N -2.470 113.191 115.700 -0.065 0.000 2.562 352 S HA -0.001 4.469 4.470 -0.000 0.000 0.221 352 S C 0.492 175.079 174.600 -0.022 0.000 0.975 352 S CA 0.307 58.490 58.200 -0.028 0.000 0.918 352 S CB -0.514 62.684 63.200 -0.003 0.000 0.772 352 S HN 0.021 nan 8.310 nan 0.000 0.531 353 D N 0.032 120.390 120.400 -0.069 0.000 2.354 353 D HA 0.209 4.849 4.640 -0.000 0.000 0.230 353 D C -0.144 176.072 176.300 -0.139 0.000 1.361 353 D CA -0.218 53.767 54.000 -0.024 0.000 0.992 353 D CB 1.030 41.890 40.800 0.100 0.000 1.409 353 D HN -0.086 nan 8.370 nan 0.000 0.573 354 Q N 1.728 121.483 119.800 -0.076 0.000 2.247 354 Q HA 0.223 4.563 4.340 -0.000 0.000 0.204 354 Q C -0.195 175.802 176.000 -0.005 0.000 0.872 354 Q CA -0.003 55.743 55.803 -0.095 0.000 0.951 354 Q CB 0.144 28.845 28.738 -0.062 0.000 1.099 354 Q HN 0.520 nan 8.270 nan 0.000 0.501 355 N N 1.398 120.143 118.700 0.075 0.000 2.445 355 N HA 0.157 4.897 4.740 -0.000 0.000 0.264 355 N C -2.457 173.173 175.510 0.200 0.000 1.227 355 N CA -1.270 51.848 53.050 0.113 0.000 0.963 355 N CB 0.332 38.887 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 63.193 63.100 0.155 0.000 0.800 356 P CB 0.000 31.748 31.700 0.081 0.000 0.726