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 1k92_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTILKHLPVG QRIGIAFSGG LDTSAALLWM RQKGAVPYAY TANLGQPDEE DATA SEQUENCE DYDAIPRRAM EYGAENARLI DCRKQLVAEG IAAIQCGAFH NTTGGLTYFN DATA SEQUENCE TTPLGRAVTG TMLVAAMKED GVNIWGDGST YKGNDIERFY RYGLLTNAEL DATA SEQUENCE QIYKPWLDTD FIDELGGRHE MSEFMIACGF DYKMSVEKAY STDSNMLGAT DATA SEQUENCE HEAKDLEYLN SSVKIVNPIM GVKFWDESVK IPAEEVTVRF EQGHPVALNG DATA SEQUENCE KTFSDDVEMM LEANRIGGRH GLGMSDQIEN RIIEAKSRGI YEAPGMALLH DATA SEQUENCE IAYERLLTGI HNEDTIEQYH AHGRQLGRLL YQGRWFDSQA LMLRDSLQRW DATA SEQUENCE VASQITGEVT LELRRGNDYS ILNTVSENLT YKPERLTMEK GDSVFSPDDR DATA SEQUENCE IGQLTMRNLD ITDTREKLFG YAKTGLLSSS AASGVPQVEN LENK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.722 174.700 0.037 0.000 1.109 1 T CA 0.000 62.117 62.100 0.029 0.000 1.349 1 T CB 0.000 68.881 68.868 0.022 0.000 0.612 2 T N 3.939 118.527 114.554 0.057 0.000 2.852 2 T HA 0.292 4.641 4.350 -0.001 0.000 0.256 2 T C 1.035 175.787 174.700 0.086 0.000 1.038 2 T CA 0.386 62.531 62.100 0.074 0.000 1.141 2 T CB 0.065 69.006 68.868 0.122 0.000 0.869 2 T HN 0.519 nan 8.240 nan 0.000 0.439 3 I N 2.508 123.127 120.570 0.082 0.000 2.365 3 I HA 0.332 4.501 4.170 -0.001 0.000 0.291 3 I C -0.275 175.837 176.117 -0.008 0.000 1.004 3 I CA -0.527 60.791 61.300 0.030 0.000 1.311 3 I CB 0.915 38.904 38.000 -0.018 0.000 1.401 3 I HN 0.172 nan 8.210 nan 0.000 0.491 4 L N 6.076 127.298 121.223 -0.002 0.000 2.307 4 L HA 0.425 4.765 4.340 -0.001 0.000 0.284 4 L C 1.070 177.942 176.870 0.003 0.000 1.023 4 L CA -0.403 54.452 54.840 0.023 0.000 0.810 4 L CB 1.338 43.453 42.059 0.093 0.000 1.231 4 L HN 0.742 nan 8.230 nan 0.000 0.423 5 K N 1.838 122.157 120.400 -0.134 0.000 2.354 5 K HA 0.192 4.512 4.320 -0.001 0.000 0.194 5 K C 0.285 176.799 176.600 -0.143 0.000 1.038 5 K CA 0.475 56.613 56.287 -0.248 0.000 1.052 5 K CB -0.109 32.139 32.500 -0.421 0.000 0.861 5 K HN 0.777 nan 8.250 nan 0.000 0.535 6 H N -1.199 117.988 119.070 0.196 0.000 2.572 6 H HA 0.504 5.060 4.556 -0.001 0.000 0.359 6 H C -0.896 174.384 175.328 -0.081 0.000 1.134 6 H CA -1.351 54.788 56.048 0.152 0.000 1.187 6 H CB 2.122 31.924 29.762 0.067 0.000 1.597 6 H HN 0.145 nan 8.280 nan 0.000 0.524 7 L N 5.469 126.682 121.223 -0.016 0.000 2.584 7 L HA 0.101 4.440 4.340 -0.001 0.000 0.272 7 L C -1.962 174.751 176.870 -0.263 0.000 1.195 7 L CA -1.109 53.455 54.840 -0.460 0.000 0.920 7 L CB 0.294 42.303 42.059 -0.085 0.000 1.173 7 L HN 0.519 nan 8.230 nan 0.000 0.489 8 P HA 0.047 nan 4.420 nan 0.000 0.252 8 P C -0.463 176.779 177.300 -0.097 0.000 1.727 8 P CA -0.283 62.730 63.100 -0.144 0.000 1.134 8 P CB 0.227 31.852 31.700 -0.125 0.000 1.876 9 V N 2.815 122.681 119.914 -0.079 0.000 2.694 9 V HA 0.138 4.257 4.120 -0.001 0.000 0.306 9 V C 1.887 177.960 176.094 -0.036 0.000 1.054 9 V CA 1.663 63.925 62.300 -0.063 0.000 1.161 9 V CB -0.290 31.496 31.823 -0.061 0.000 0.916 9 V HN 0.890 nan 8.190 nan 0.000 0.490 10 G N 3.319 112.105 108.800 -0.024 0.000 2.184 10 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.264 10 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.264 10 G C 0.135 175.042 174.900 0.012 0.000 0.975 10 G CA 0.483 45.580 45.100 -0.005 0.000 0.642 10 G HN 0.687 nan 8.290 nan 0.000 0.536 11 Q N -0.568 119.238 119.800 0.010 0.000 2.297 11 Q HA 0.583 4.923 4.340 -0.001 0.000 0.268 11 Q C 0.271 176.312 176.000 0.067 0.000 1.045 11 Q CA -1.007 54.812 55.803 0.026 0.000 0.861 11 Q CB 1.290 30.031 28.738 0.005 0.000 1.344 11 Q HN 0.385 nan 8.270 nan 0.000 0.452 12 R N 1.168 121.715 120.500 0.079 0.000 2.389 12 R HA 0.385 4.725 4.340 -0.001 0.000 0.295 12 R C -0.465 175.901 176.300 0.111 0.000 1.075 12 R CA 0.030 56.211 56.100 0.135 0.000 1.005 12 R CB 0.327 30.612 30.300 -0.024 0.000 0.987 12 R HN 0.502 nan 8.270 nan 0.000 0.452 13 I N 1.017 121.714 120.570 0.212 0.000 2.499 13 I HA 0.412 4.582 4.170 -0.001 0.000 0.288 13 I C -0.308 175.990 176.117 0.303 0.000 1.048 13 I CA -0.528 60.897 61.300 0.208 0.000 1.062 13 I CB 1.853 39.964 38.000 0.186 0.000 1.238 13 I HN 0.673 nan 8.210 nan 0.000 0.426 14 G N 7.694 116.661 108.800 0.279 0.000 2.377 14 G HA2 0.643 4.602 3.960 -0.001 0.000 0.299 14 G HA3 0.643 4.602 3.960 -0.001 0.000 0.299 14 G C -0.893 174.261 174.900 0.423 0.000 1.150 14 G CA -0.497 44.809 45.100 0.343 0.000 0.847 14 G HN 0.566 nan 8.290 nan 0.000 0.501 15 I N 1.002 121.843 120.570 0.452 0.000 2.533 15 I HA 0.389 4.559 4.170 -0.001 0.000 0.290 15 I C 0.326 176.712 176.117 0.448 0.000 1.056 15 I CA -1.042 60.540 61.300 0.469 0.000 1.057 15 I CB 2.355 40.615 38.000 0.433 0.000 1.240 15 I HN 0.551 nan 8.210 nan 0.000 0.423 16 A N 6.388 129.468 122.820 0.434 0.000 2.539 16 A HA 0.285 4.605 4.320 -0.001 0.000 0.306 16 A C -0.665 177.122 177.584 0.338 0.000 1.392 16 A CA 0.004 52.231 52.037 0.317 0.000 1.060 16 A CB -0.520 18.641 19.000 0.268 0.000 1.134 16 A HN 0.537 nan 8.150 nan 0.000 0.542 17 F N 4.038 124.108 119.950 0.199 0.000 2.405 17 F HA 0.242 4.769 4.527 -0.000 0.000 0.358 17 F C 1.562 177.464 175.800 0.171 0.000 1.151 17 F CA 0.127 58.234 58.000 0.177 0.000 1.161 17 F CB 0.851 39.941 39.000 0.149 0.000 1.245 17 F HN 0.582 nan 8.300 nan 0.000 0.545 18 S N 2.978 118.537 115.700 -0.236 0.000 2.436 18 S HA 0.191 4.660 4.470 -0.001 0.000 0.228 18 S C 1.719 176.151 174.600 -0.279 0.000 1.014 18 S CA 0.635 58.753 58.200 -0.136 0.000 0.950 18 S CB -0.210 62.962 63.200 -0.048 0.000 0.784 18 S HN 1.364 nan 8.310 nan 0.000 0.504 19 G N 0.217 108.565 108.800 -0.753 0.000 2.195 19 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.224 19 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.224 19 G C 0.456 175.268 174.900 -0.146 0.000 0.990 19 G CA -0.049 44.770 45.100 -0.468 0.000 0.639 19 G HN 1.038 nan 8.290 nan 0.000 0.514 20 G N -0.638 108.077 108.800 -0.142 0.000 2.588 20 G HA2 0.563 4.522 3.960 -0.001 0.000 0.278 20 G HA3 0.563 4.522 3.960 -0.001 0.000 0.278 20 G C 1.205 176.124 174.900 0.032 0.000 1.307 20 G CA 0.152 45.264 45.100 0.019 0.000 1.016 20 G HN 0.870 nan 8.290 nan 0.000 0.503 21 L N -0.414 120.854 121.223 0.075 0.000 2.012 21 L HA -0.064 4.276 4.340 -0.001 0.000 0.210 21 L C 2.230 179.041 176.870 -0.098 0.000 1.073 21 L CA 2.479 57.260 54.840 -0.099 0.000 0.748 21 L CB -0.774 41.273 42.059 -0.019 0.000 0.891 21 L HN 0.581 nan 8.230 nan 0.000 0.431 22 D N -0.962 119.427 120.400 -0.018 0.000 2.104 22 D HA -0.200 4.439 4.640 -0.001 0.000 0.194 22 D C 2.193 178.529 176.300 0.060 0.000 0.994 22 D CA 2.218 56.233 54.000 0.026 0.000 0.830 22 D CB -0.349 40.484 40.800 0.055 0.000 0.959 22 D HN 0.582 nan 8.370 nan 0.000 0.452 23 T N -2.680 111.886 114.554 0.020 0.000 2.985 23 T HA 0.024 4.373 4.350 -0.001 0.000 0.266 23 T C 2.046 176.894 174.700 0.247 0.000 1.076 23 T CA 0.791 62.944 62.100 0.089 0.000 1.135 23 T CB -0.144 68.674 68.868 -0.083 0.000 0.890 23 T HN -0.104 nan 8.240 nan 0.000 0.480 24 S N 1.920 117.693 115.700 0.122 0.000 2.355 24 S HA 0.152 4.622 4.470 -0.001 0.000 0.222 24 S C 2.640 177.247 174.600 0.012 0.000 1.031 24 S CA 0.949 59.274 58.200 0.208 0.000 0.993 24 S CB -0.783 62.390 63.200 -0.046 0.000 0.859 24 S HN 0.734 nan 8.310 nan 0.000 0.453 25 A N 1.528 124.317 122.820 -0.050 0.000 1.898 25 A HA 0.157 4.477 4.320 -0.001 0.000 0.216 25 A C 2.327 180.038 177.584 0.211 0.000 1.181 25 A CA 1.651 53.727 52.037 0.066 0.000 0.620 25 A CB -1.034 17.955 19.000 -0.018 0.000 0.819 25 A HN 0.500 nan 8.150 nan 0.000 0.442 26 A N -0.367 122.597 122.820 0.239 0.000 1.902 26 A HA -0.041 4.278 4.320 -0.001 0.000 0.217 26 A C 2.209 180.065 177.584 0.453 0.000 1.181 26 A CA 1.517 53.795 52.037 0.402 0.000 0.623 26 A CB -0.614 18.602 19.000 0.361 0.000 0.818 26 A HN 0.640 nan 8.150 nan 0.000 0.443 27 L N -1.029 120.427 121.223 0.388 0.000 2.046 27 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 27 L C 2.368 179.424 176.870 0.309 0.000 1.077 27 L CA 1.607 56.655 54.840 0.345 0.000 0.747 27 L CB -0.235 42.017 42.059 0.322 0.000 0.896 27 L HN 0.385 nan 8.230 nan 0.000 0.432 28 L N -0.816 120.591 121.223 0.307 0.000 2.046 28 L HA -0.234 4.106 4.340 -0.001 0.000 0.208 28 L C 2.146 179.277 176.870 0.435 0.000 1.077 28 L CA 2.070 57.091 54.840 0.302 0.000 0.747 28 L CB -0.936 41.255 42.059 0.221 0.000 0.896 28 L HN 0.521 nan 8.230 nan 0.000 0.432 29 W N -0.125 121.389 121.300 0.356 0.000 2.358 29 W HA -0.231 4.430 4.660 0.001 0.000 0.303 29 W C 2.389 179.037 176.519 0.214 0.000 1.208 29 W CA 2.101 59.605 57.345 0.267 0.000 1.274 29 W CB -0.143 29.290 29.460 -0.046 0.000 1.138 29 W HN 0.111 nan 8.180 nan 0.000 0.515 30 M N -0.067 119.804 119.600 0.452 0.000 2.159 30 M HA -0.176 4.304 4.480 -0.001 0.000 0.263 30 M C 2.148 178.475 176.300 0.045 0.000 1.063 30 M CA 1.774 57.211 55.300 0.228 0.000 1.110 30 M CB -0.643 32.164 32.600 0.346 0.000 1.374 30 M HN -0.068 nan 8.290 nan 0.000 0.411 31 R N 0.864 121.421 120.500 0.095 0.000 2.066 31 R HA -0.120 4.220 4.340 -0.001 0.000 0.232 31 R C 2.007 178.300 176.300 -0.010 0.000 1.131 31 R CA 1.782 57.907 56.100 0.042 0.000 0.955 31 R CB -0.788 29.554 30.300 0.069 0.000 0.851 31 R HN 0.425 nan 8.270 nan 0.000 0.432 32 Q N -0.036 119.764 119.800 -0.001 0.000 2.181 32 Q HA -0.133 4.207 4.340 -0.001 0.000 0.205 32 Q C 0.701 176.607 176.000 -0.156 0.000 0.980 32 Q CA 1.452 57.232 55.803 -0.040 0.000 0.862 32 Q CB 0.136 28.898 28.738 0.041 0.000 0.905 32 Q HN 0.139 nan 8.270 nan 0.000 0.429 33 K N -1.180 119.030 120.400 -0.316 0.000 2.458 33 K HA 0.105 4.424 4.320 -0.001 0.000 0.194 33 K C 0.917 177.385 176.600 -0.220 0.000 1.024 33 K CA 0.799 56.859 56.287 -0.379 0.000 1.108 33 K CB 0.898 32.935 32.500 -0.771 0.000 0.846 33 K HN 0.418 nan 8.250 nan 0.000 0.518 34 G N 0.382 109.098 108.800 -0.140 0.000 2.184 34 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.206 34 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.206 34 G C 0.354 175.220 174.900 -0.058 0.000 0.995 34 G CA 0.026 45.075 45.100 -0.085 0.000 0.651 34 G HN 0.517 nan 8.290 nan 0.000 0.511 35 A N -0.490 122.297 122.820 -0.056 0.000 2.259 35 A HA 0.785 5.104 4.320 -0.001 0.000 0.278 35 A C 0.319 177.920 177.584 0.028 0.000 1.107 35 A CA 0.272 52.302 52.037 -0.012 0.000 0.828 35 A CB 1.221 20.218 19.000 -0.006 0.000 1.111 35 A HN 1.121 nan 8.150 nan 0.000 0.498 36 V N 2.710 122.669 119.914 0.075 0.000 2.276 36 V HA 0.299 4.418 4.120 -0.001 0.000 0.268 36 V C -2.378 173.824 176.094 0.180 0.000 1.032 36 V CA -1.271 61.086 62.300 0.095 0.000 0.810 36 V CB 0.824 32.733 31.823 0.142 0.000 1.060 36 V HN 0.775 nan 8.190 nan 0.000 0.446 37 P HA 0.316 nan 4.420 nan 0.000 0.280 37 P C -1.459 175.891 177.300 0.084 0.000 1.244 37 P CA -0.194 63.014 63.100 0.181 0.000 0.784 37 P CB 0.946 32.736 31.700 0.151 0.000 0.913 38 Y N 0.999 121.351 120.300 0.086 0.000 2.341 38 Y HA 0.537 5.086 4.550 -0.002 0.000 0.338 38 Y C 0.559 176.449 175.900 -0.016 0.000 0.965 38 Y CA -0.791 57.313 58.100 0.006 0.000 1.108 38 Y CB 1.830 40.360 38.460 0.115 0.000 1.180 38 Y HN 0.421 nan 8.280 nan 0.000 0.458 39 A N 3.515 126.248 122.820 -0.145 0.000 2.305 39 A HA 0.774 5.093 4.320 -0.001 0.000 0.322 39 A C -1.857 175.492 177.584 -0.391 0.000 1.187 39 A CA -0.508 51.457 52.037 -0.121 0.000 0.825 39 A CB 0.250 19.080 19.000 -0.284 0.000 1.164 39 A HN 0.688 nan 8.150 nan 0.000 0.498 40 Y N 0.601 120.979 120.300 0.130 0.000 2.346 40 Y HA 0.464 5.013 4.550 -0.001 0.000 0.332 40 Y C 0.247 176.231 175.900 0.140 0.000 0.985 40 Y CA -0.388 57.761 58.100 0.083 0.000 1.112 40 Y CB 2.490 40.943 38.460 -0.011 0.000 1.170 40 Y HN 0.563 nan 8.280 nan 0.000 0.447 41 T N 3.044 117.734 114.554 0.226 0.000 2.770 41 T HA 0.679 5.028 4.350 -0.001 0.000 0.283 41 T C -0.171 174.615 174.700 0.144 0.000 0.988 41 T CA -0.689 61.551 62.100 0.233 0.000 0.957 41 T CB 0.924 69.957 68.868 0.275 0.000 0.930 41 T HN 0.709 nan 8.240 nan 0.000 0.443 42 A N 3.747 126.645 122.820 0.130 0.000 2.320 42 A HA 0.468 4.788 4.320 -0.001 0.000 0.287 42 A C 0.482 178.019 177.584 -0.079 0.000 1.181 42 A CA -0.633 51.428 52.037 0.041 0.000 0.831 42 A CB 0.072 19.114 19.000 0.069 0.000 1.102 42 A HN 0.691 nan 8.150 nan 0.000 0.513 43 N N 2.899 121.426 118.700 -0.289 0.000 2.402 43 N HA 0.213 4.953 4.740 -0.001 0.000 0.252 43 N C -0.119 175.202 175.510 -0.315 0.000 1.118 43 N CA -0.018 52.585 53.050 -0.744 0.000 0.945 43 N CB 0.410 38.514 38.487 -0.639 0.000 1.147 43 N HN 0.619 nan 8.380 nan 0.000 0.495 44 L N 2.231 123.380 121.223 -0.124 0.000 2.857 44 L HA 0.306 4.645 4.340 -0.001 0.000 0.249 44 L C 1.256 178.185 176.870 0.098 0.000 1.172 44 L CA -0.173 54.691 54.840 0.040 0.000 0.980 44 L CB 0.090 42.221 42.059 0.120 0.000 1.299 44 L HN 0.737 nan 8.230 nan 0.000 0.535 45 G N 0.694 109.574 108.800 0.133 0.000 2.273 45 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.280 45 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.280 45 G C 0.178 175.202 174.900 0.208 0.000 1.047 45 G CA -0.021 45.190 45.100 0.185 0.000 0.869 45 G HN 0.464 nan 8.290 nan 0.000 0.502 46 Q N -0.123 119.854 119.800 0.294 0.000 2.286 46 Q HA 0.160 4.499 4.340 -0.001 0.000 0.290 46 Q C -0.472 175.591 176.000 0.105 0.000 1.049 46 Q CA -0.599 55.306 55.803 0.170 0.000 0.923 46 Q CB 1.025 29.854 28.738 0.150 0.000 1.183 46 Q HN 0.308 nan 8.270 nan 0.000 0.383 47 P HA -0.187 nan 4.420 nan 0.000 0.219 47 P C 0.006 177.336 177.300 0.050 0.000 1.146 47 P CA 1.366 64.507 63.100 0.068 0.000 0.808 47 P CB 0.250 31.996 31.700 0.077 0.000 0.779 48 D N -1.049 119.375 120.400 0.040 0.000 2.525 48 D HA 0.166 4.806 4.640 -0.001 0.000 0.229 48 D C -0.099 176.179 176.300 -0.036 0.000 1.202 48 D CA -0.341 53.671 54.000 0.019 0.000 0.828 48 D CB -0.173 40.655 40.800 0.046 0.000 1.008 48 D HN 0.095 nan 8.370 nan 0.000 0.493 49 E N -0.174 119.976 120.200 -0.082 0.000 2.218 49 E HA 0.496 4.846 4.350 -0.001 0.000 0.263 49 E C 0.237 176.734 176.600 -0.173 0.000 0.879 49 E CA -0.335 55.930 56.400 -0.225 0.000 0.762 49 E CB 1.381 30.758 29.700 -0.538 0.000 1.166 49 E HN 0.044 nan 8.360 nan 0.000 0.415 50 E N 3.518 123.638 120.200 -0.133 0.000 2.511 50 E HA 0.111 4.460 4.350 -0.001 0.000 0.209 50 E C -0.152 176.423 176.600 -0.041 0.000 0.986 50 E CA 0.391 56.757 56.400 -0.056 0.000 0.974 50 E CB 0.418 30.102 29.700 -0.026 0.000 1.030 50 E HN 0.370 nan 8.360 nan 0.000 0.490 51 D N -1.415 118.930 120.400 -0.091 0.000 2.714 51 D HA 0.242 4.881 4.640 -0.001 0.000 0.264 51 D C -0.154 176.145 176.300 -0.002 0.000 1.231 51 D CA -0.580 53.409 54.000 -0.019 0.000 0.802 51 D CB -0.697 40.098 40.800 -0.008 0.000 1.319 51 D HN 0.256 nan 8.370 nan 0.000 0.528 52 Y N 0.398 120.724 120.300 0.043 0.000 2.274 52 Y HA -0.157 4.392 4.550 -0.001 0.000 0.290 52 Y C 1.884 177.814 175.900 0.051 0.000 1.145 52 Y CA 1.046 59.177 58.100 0.052 0.000 1.203 52 Y CB 0.332 38.822 38.460 0.050 0.000 0.984 52 Y HN 0.268 nan 8.280 nan 0.000 0.533 53 D N -0.337 120.179 120.400 0.193 0.000 2.218 53 D HA -0.153 4.487 4.640 -0.001 0.000 0.204 53 D C 2.118 178.470 176.300 0.086 0.000 0.976 53 D CA 1.170 55.241 54.000 0.118 0.000 0.853 53 D CB -0.232 40.615 40.800 0.079 0.000 0.939 53 D HN 0.397 nan 8.370 nan 0.000 0.481 54 A N 0.535 123.402 122.820 0.078 0.000 2.066 54 A HA -0.058 4.262 4.320 -0.001 0.000 0.218 54 A C 2.281 179.913 177.584 0.080 0.000 1.157 54 A CA 0.364 52.434 52.037 0.055 0.000 0.670 54 A CB -0.422 18.601 19.000 0.037 0.000 0.804 54 A HN 0.161 nan 8.150 nan 0.000 0.453 55 I N -0.067 120.585 120.570 0.136 0.000 2.163 55 I HA -0.149 4.021 4.170 -0.001 0.000 0.240 55 I C -0.599 175.651 176.117 0.221 0.000 1.081 55 I CA 1.244 62.681 61.300 0.229 0.000 1.353 55 I CB -1.152 37.013 38.000 0.275 0.000 1.054 55 I HN 0.173 nan 8.210 nan 0.000 0.407 56 P HA -0.120 nan 4.420 nan 0.000 0.218 56 P C 1.434 178.684 177.300 -0.083 0.000 1.149 56 P CA 1.354 64.453 63.100 -0.002 0.000 0.817 56 P CB -0.083 31.614 31.700 -0.005 0.000 0.785 57 R N -0.685 119.789 120.500 -0.043 0.000 2.092 57 R HA -0.030 4.310 4.340 -0.001 0.000 0.231 57 R C 2.387 178.594 176.300 -0.156 0.000 1.119 57 R CA 1.078 57.128 56.100 -0.085 0.000 0.970 57 R CB -0.386 29.886 30.300 -0.047 0.000 0.864 57 R HN 0.189 nan 8.270 nan 0.000 0.440 58 R N 0.303 120.724 120.500 -0.131 0.000 2.092 58 R HA -0.045 4.295 4.340 -0.001 0.000 0.231 58 R C 2.306 178.331 176.300 -0.458 0.000 1.119 58 R CA 1.264 57.191 56.100 -0.289 0.000 0.970 58 R CB -0.229 30.048 30.300 -0.038 0.000 0.864 58 R HN 0.186 nan 8.270 nan 0.000 0.440 59 A N 0.770 123.330 122.820 -0.434 0.000 1.902 59 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 59 A C 2.064 179.388 177.584 -0.434 0.000 1.181 59 A CA 1.273 52.830 52.037 -0.800 0.000 0.623 59 A CB -0.295 18.033 19.000 -1.121 0.000 0.818 59 A HN 0.125 nan 8.150 nan 0.000 0.443 60 M N -0.627 118.782 119.600 -0.319 0.000 2.117 60 M HA -0.147 4.332 4.480 -0.001 0.000 0.262 60 M C 2.036 178.226 176.300 -0.182 0.000 1.065 60 M CA 1.898 57.067 55.300 -0.219 0.000 1.114 60 M CB -1.399 31.102 32.600 -0.165 0.000 1.361 60 M HN 0.721 nan 8.290 nan 0.000 0.408 61 E N -0.292 119.757 120.200 -0.252 0.000 2.110 61 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 61 E C 1.528 178.038 176.600 -0.150 0.000 0.988 61 E CA 1.244 57.517 56.400 -0.211 0.000 0.804 61 E CB -0.112 29.389 29.700 -0.331 0.000 0.745 61 E HN 0.638 nan 8.360 nan 0.000 0.458 62 Y N -1.434 118.740 120.300 -0.211 0.000 2.529 62 Y HA 0.162 4.711 4.550 -0.001 0.000 0.290 62 Y C 1.439 177.286 175.900 -0.089 0.000 1.177 62 Y CA -0.167 57.785 58.100 -0.247 0.000 1.305 62 Y CB 0.994 39.319 38.460 -0.225 0.000 1.047 62 Y HN 0.308 nan 8.280 nan 0.000 0.522 63 G N -0.331 108.493 108.800 0.039 0.000 2.273 63 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.162 63 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.162 63 G C 0.077 174.939 174.900 -0.062 0.000 1.006 63 G CA -0.420 44.691 45.100 0.019 0.000 0.704 63 G HN 0.392 nan 8.290 nan 0.000 0.487 64 A N 0.392 123.129 122.820 -0.137 0.000 2.511 64 A HA 0.593 4.912 4.320 -0.001 0.000 0.242 64 A C 1.255 178.679 177.584 -0.267 0.000 1.069 64 A CA 1.329 53.236 52.037 -0.215 0.000 0.763 64 A CB 0.533 19.357 19.000 -0.293 0.000 1.001 64 A HN 0.523 nan 8.150 nan 0.000 0.498 65 E N 1.506 121.456 120.200 -0.417 0.000 2.072 65 E HA -0.102 4.248 4.350 -0.001 0.000 0.191 65 E C 0.446 176.770 176.600 -0.461 0.000 0.985 65 E CA 1.785 57.878 56.400 -0.512 0.000 0.801 65 E CB 0.046 29.185 29.700 -0.935 0.000 0.750 65 E HN 0.770 nan 8.360 nan 0.000 0.452 66 N N -1.496 116.892 118.700 -0.520 0.000 2.591 66 N HA 0.562 5.301 4.740 -0.001 0.000 0.263 66 N C -2.096 173.238 175.510 -0.294 0.000 1.308 66 N CA -0.113 52.760 53.050 -0.295 0.000 0.837 66 N CB 1.850 40.245 38.487 -0.152 0.000 1.548 66 N HN 0.064 nan 8.380 nan 0.000 0.493 67 A N 1.808 124.481 122.820 -0.246 0.000 2.408 67 A HA 0.800 5.119 4.320 -0.001 0.000 0.295 67 A C -0.975 176.483 177.584 -0.210 0.000 1.040 67 A CA -0.606 51.267 52.037 -0.273 0.000 0.707 67 A CB 1.011 19.862 19.000 -0.250 0.000 1.235 67 A HN 0.644 nan 8.150 nan 0.000 0.418 68 R N 0.779 121.127 120.500 -0.253 0.000 2.750 68 R HA 0.632 4.971 4.340 -0.001 0.000 0.281 68 R C -1.478 174.802 176.300 -0.033 0.000 0.972 68 R CA -0.911 55.111 56.100 -0.128 0.000 0.912 68 R CB 2.264 32.492 30.300 -0.121 0.000 1.187 68 R HN 0.531 nan 8.270 nan 0.000 0.464 69 L N 3.682 124.907 121.223 0.004 0.000 2.276 69 L HA 0.411 4.750 4.340 -0.001 0.000 0.286 69 L C -1.088 175.788 176.870 0.010 0.000 1.024 69 L CA -0.368 54.486 54.840 0.023 0.000 0.826 69 L CB 1.011 43.082 42.059 0.019 0.000 1.211 69 L HN 0.480 nan 8.230 nan 0.000 0.422 70 I N 4.138 124.722 120.570 0.023 0.000 2.304 70 I HA 0.235 4.405 4.170 -0.001 0.000 0.291 70 I C -0.054 176.040 176.117 -0.039 0.000 1.018 70 I CA -0.436 60.873 61.300 0.015 0.000 1.260 70 I CB 1.045 39.077 38.000 0.053 0.000 1.390 70 I HN 0.547 nan 8.210 nan 0.000 0.475 71 D N 5.527 125.897 120.400 -0.049 0.000 2.325 71 D HA 0.152 4.791 4.640 -0.001 0.000 0.251 71 D C 0.241 176.511 176.300 -0.051 0.000 1.196 71 D CA -0.047 53.907 54.000 -0.077 0.000 0.866 71 D CB 0.868 41.632 40.800 -0.061 0.000 1.101 71 D HN 0.526 nan 8.370 nan 0.000 0.476 72 C N 4.064 123.330 119.300 -0.058 0.000 3.243 72 C HA 0.248 4.707 4.460 -0.001 0.000 0.286 72 C C 2.150 177.131 174.990 -0.015 0.000 1.373 72 C CA -0.459 58.545 59.018 -0.024 0.000 1.749 72 C CB -0.664 27.070 27.740 -0.010 0.000 2.313 72 C HN 0.654 nan 8.230 nan 0.000 0.644 73 R N 1.771 122.253 120.500 -0.030 0.000 2.081 73 R HA -0.163 4.176 4.340 -0.001 0.000 0.235 73 R C 2.135 178.437 176.300 0.003 0.000 1.131 73 R CA 1.398 57.489 56.100 -0.014 0.000 0.960 73 R CB -0.144 30.142 30.300 -0.023 0.000 0.856 73 R HN 0.477 nan 8.270 nan 0.000 0.436 74 K N 0.735 121.137 120.400 0.004 0.000 2.057 74 K HA -0.218 4.101 4.320 -0.001 0.000 0.207 74 K C 2.053 178.673 176.600 0.034 0.000 1.049 74 K CA 1.647 57.945 56.287 0.018 0.000 0.931 74 K CB 0.160 32.669 32.500 0.015 0.000 0.714 74 K HN 0.018 nan 8.250 nan 0.000 0.440 75 Q N 0.407 120.226 119.800 0.032 0.000 2.123 75 Q HA -0.094 4.245 4.340 -0.001 0.000 0.199 75 Q C 1.908 177.948 176.000 0.067 0.000 0.966 75 Q CA 1.030 56.866 55.803 0.055 0.000 0.845 75 Q CB -0.246 28.520 28.738 0.047 0.000 0.907 75 Q HN 0.244 nan 8.270 nan 0.000 0.439 76 L N -0.280 120.969 121.223 0.043 0.000 2.017 76 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 76 L C 1.905 178.795 176.870 0.034 0.000 1.073 76 L CA 1.525 56.385 54.840 0.034 0.000 0.745 76 L CB -0.551 41.521 42.059 0.021 0.000 0.894 76 L HN 0.072 nan 8.230 nan 0.000 0.432 77 V N -0.003 119.928 119.914 0.028 0.000 2.515 77 V HA -0.246 3.873 4.120 -0.001 0.000 0.250 77 V C 2.767 178.893 176.094 0.053 0.000 1.058 77 V CA 1.438 63.750 62.300 0.021 0.000 1.064 77 V CB -1.224 30.600 31.823 0.002 0.000 0.675 77 V HN 0.616 nan 8.190 nan 0.000 0.461 78 A N -0.295 122.574 122.820 0.082 0.000 1.902 78 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 78 A C 2.190 179.866 177.584 0.153 0.000 1.181 78 A CA 1.575 53.684 52.037 0.121 0.000 0.623 78 A CB -0.346 18.725 19.000 0.118 0.000 0.818 78 A HN 0.510 nan 8.150 nan 0.000 0.443 79 E N -0.318 119.981 120.200 0.166 0.000 2.152 79 E HA -0.079 4.270 4.350 -0.001 0.000 0.192 79 E C 2.157 178.849 176.600 0.154 0.000 0.983 79 E CA 1.029 57.576 56.400 0.245 0.000 0.818 79 E CB -0.814 29.029 29.700 0.240 0.000 0.758 79 E HN 0.565 nan 8.360 nan 0.000 0.467 80 G N 1.418 110.261 108.800 0.071 0.000 2.418 80 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.217 80 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.217 80 G C 1.764 176.711 174.900 0.079 0.000 1.158 80 G CA 0.515 45.643 45.100 0.047 0.000 0.771 80 G HN 0.195 nan 8.290 nan 0.000 0.545 81 I N 1.371 121.980 120.570 0.065 0.000 2.226 81 I HA -0.165 4.004 4.170 -0.001 0.000 0.245 81 I C 3.275 179.442 176.117 0.083 0.000 1.100 81 I CA 0.897 62.226 61.300 0.047 0.000 1.374 81 I CB -0.166 37.840 38.000 0.011 0.000 1.057 81 I HN 0.245 nan 8.210 nan 0.000 0.413 82 A N 0.768 123.677 122.820 0.147 0.000 1.902 82 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 82 A C 2.549 180.239 177.584 0.176 0.000 1.181 82 A CA 1.872 54.014 52.037 0.175 0.000 0.623 82 A CB -0.812 18.342 19.000 0.257 0.000 0.818 82 A HN 0.433 nan 8.150 nan 0.000 0.443 83 A N -0.058 122.879 122.820 0.194 0.000 1.902 83 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 83 A C 2.031 179.601 177.584 -0.024 0.000 1.181 83 A CA 1.577 53.642 52.037 0.045 0.000 0.623 83 A CB -0.476 18.510 19.000 -0.024 0.000 0.818 83 A HN 0.418 nan 8.150 nan 0.000 0.443 84 I N -0.049 120.619 120.570 0.164 0.000 2.179 84 I HA -0.268 3.901 4.170 -0.001 0.000 0.242 84 I C 2.567 178.544 176.117 -0.233 0.000 1.088 84 I CA 1.656 63.056 61.300 0.167 0.000 1.357 84 I CB -1.565 36.480 38.000 0.075 0.000 1.051 84 I HN 0.492 nan 8.210 nan 0.000 0.409 85 Q N -0.477 119.139 119.800 -0.307 0.000 2.170 85 Q HA -0.186 4.154 4.340 -0.001 0.000 0.203 85 Q C 2.173 178.187 176.000 0.023 0.000 0.976 85 Q CA 1.530 57.091 55.803 -0.404 0.000 0.858 85 Q CB -0.094 28.607 28.738 -0.062 0.000 0.907 85 Q HN 0.516 nan 8.270 nan 0.000 0.433 86 C N -0.564 118.767 119.300 0.052 0.000 2.791 86 C HA 0.295 4.755 4.460 -0.001 0.000 0.270 86 C C 1.353 176.300 174.990 -0.072 0.000 1.257 86 C CA -0.005 59.064 59.018 0.085 0.000 1.699 86 C CB -0.726 27.029 27.740 0.025 0.000 1.904 86 C HN 0.722 nan 8.230 nan 0.000 0.603 87 G N 1.537 110.322 108.800 -0.025 0.000 2.323 87 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.292 87 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.292 87 G C 0.313 174.852 174.900 -0.602 0.000 1.040 87 G CA 0.392 45.397 45.100 -0.158 0.000 0.942 87 G HN 0.938 nan 8.290 nan 0.000 0.506 88 A N 0.046 122.261 122.820 -1.007 0.000 3.077 88 A HA 0.642 4.961 4.320 -0.001 0.000 0.255 88 A C 0.099 177.140 177.584 -0.905 0.000 1.728 88 A CA -0.031 51.558 52.037 -0.747 0.000 1.383 88 A CB -0.532 18.248 19.000 -0.367 0.000 1.097 88 A HN 0.712 nan 8.150 nan 0.000 0.634 89 F N -0.738 119.195 119.950 -0.028 0.000 2.557 89 F HA 0.396 4.923 4.527 -0.001 0.000 0.316 89 F C 0.816 176.606 175.800 -0.017 0.000 1.141 89 F CA -0.790 57.158 58.000 -0.087 0.000 0.922 89 F CB 1.637 40.469 39.000 -0.281 0.000 1.194 89 F HN 0.578 nan 8.300 nan 0.000 0.443 90 H N -1.482 117.572 119.070 -0.028 0.000 3.058 90 H HA 0.368 4.924 4.556 -0.001 0.000 0.258 90 H C -0.425 174.849 175.328 -0.089 0.000 1.015 90 H CA -0.422 55.587 56.048 -0.064 0.000 1.210 90 H CB 0.364 30.071 29.762 -0.091 0.000 1.481 90 H HN 0.260 nan 8.280 nan 0.000 0.492 91 N N 2.612 120.902 118.700 -0.684 0.000 2.500 91 N HA 0.165 4.904 4.740 -0.001 0.000 0.236 91 N C -0.797 174.551 175.510 -0.271 0.000 1.022 91 N CA 0.211 52.956 53.050 -0.509 0.000 0.935 91 N CB 1.514 39.676 38.487 -0.543 0.000 1.147 91 N HN 0.576 nan 8.380 nan 0.000 0.512 92 T N -1.405 113.038 114.554 -0.186 0.000 2.893 92 T HA 0.655 5.004 4.350 -0.001 0.000 0.293 92 T C -0.373 174.276 174.700 -0.086 0.000 1.027 92 T CA -0.672 61.352 62.100 -0.125 0.000 0.988 92 T CB 1.810 70.629 68.868 -0.081 0.000 1.043 92 T HN 0.105 nan 8.240 nan 0.000 0.461 93 T N 1.553 116.071 114.554 -0.059 0.000 2.949 93 T HA 0.616 4.965 4.350 -0.001 0.000 0.300 93 T C 0.897 175.587 174.700 -0.016 0.000 0.988 93 T CA -0.056 62.022 62.100 -0.037 0.000 0.993 93 T CB 0.992 69.841 68.868 -0.032 0.000 0.984 93 T HN 1.534 nan 8.240 nan 0.000 0.442 94 G N 1.834 110.627 108.800 -0.012 0.000 2.441 94 G HA2 0.006 3.965 3.960 -0.001 0.000 0.298 94 G HA3 0.006 3.965 3.960 -0.001 0.000 0.298 94 G C 1.235 176.144 174.900 0.015 0.000 0.949 94 G CA 0.831 45.932 45.100 0.001 0.000 1.072 94 G HN 1.918 nan 8.290 nan 0.000 0.512 95 G N -1.984 106.829 108.800 0.021 0.000 2.217 95 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.246 95 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.246 95 G C 0.336 175.273 174.900 0.060 0.000 0.990 95 G CA 0.349 45.478 45.100 0.048 0.000 0.627 95 G HN 1.360 nan 8.290 nan 0.000 0.522 96 L N 2.086 123.326 121.223 0.029 0.000 2.298 96 L HA 0.560 4.899 4.340 -0.001 0.000 0.284 96 L C 0.024 176.849 176.870 -0.074 0.000 1.013 96 L CA -0.692 54.159 54.840 0.018 0.000 0.824 96 L CB 1.859 43.947 42.059 0.049 0.000 1.221 96 L HN 0.051 nan 8.230 nan 0.000 0.418 97 T N 1.382 115.814 114.554 -0.203 0.000 2.837 97 T HA 0.267 4.616 4.350 -0.001 0.000 0.285 97 T C -0.697 173.608 174.700 -0.658 0.000 0.984 97 T CA -0.218 61.584 62.100 -0.497 0.000 1.049 97 T CB 1.072 69.424 68.868 -0.860 0.000 0.947 97 T HN 0.261 nan 8.240 nan 0.000 0.472 98 Y N 2.552 122.440 120.300 -0.688 0.000 2.327 98 Y HA 0.369 4.918 4.550 -0.001 0.000 0.336 98 Y C -0.281 175.152 175.900 -0.778 0.000 1.035 98 Y CA -1.825 55.867 58.100 -0.679 0.000 1.165 98 Y CB 0.141 38.157 38.460 -0.740 0.000 1.181 98 Y HN 0.648 nan 8.280 nan 0.000 0.494 99 F N 4.056 123.558 119.950 -0.746 0.000 2.676 99 F HA 0.106 4.632 4.527 -0.001 0.000 0.300 99 F C 0.692 176.088 175.800 -0.674 0.000 1.160 99 F CA -0.054 57.417 58.000 -0.882 0.000 1.401 99 F CB -0.461 38.069 39.000 -0.783 0.000 1.037 99 F HN 0.572 nan 8.300 nan 0.000 0.522 100 N N 0.268 118.172 118.700 -1.327 0.000 2.727 100 N HA -0.216 4.523 4.740 -0.001 0.000 0.249 100 N C 1.437 176.708 175.510 -0.398 0.000 1.048 100 N CA 1.191 53.747 53.050 -0.822 0.000 0.714 100 N CB -1.394 36.973 38.487 -0.200 0.000 0.959 100 N HN 0.497 nan 8.380 nan 0.000 0.544 101 T N -5.621 108.720 114.554 -0.355 0.000 2.857 101 T HA -0.086 4.264 4.350 -0.001 0.000 0.266 101 T C 1.805 176.513 174.700 0.014 0.000 1.048 101 T CA 1.749 63.810 62.100 -0.065 0.000 1.139 101 T CB -0.200 68.692 68.868 0.040 0.000 0.874 101 T HN 0.210 nan 8.240 nan 0.000 0.455 102 T N 2.920 117.550 114.554 0.125 0.000 2.737 102 T HA 0.035 4.385 4.350 -0.001 0.000 0.265 102 T C -0.528 174.158 174.700 -0.023 0.000 1.038 102 T CA 1.275 63.428 62.100 0.087 0.000 1.144 102 T CB -1.200 67.751 68.868 0.140 0.000 0.866 102 T HN 0.375 nan 8.240 nan 0.000 0.434 103 P HA -0.007 nan 4.420 nan 0.000 0.216 103 P C 1.472 178.635 177.300 -0.228 0.000 1.150 103 P CA 0.924 63.938 63.100 -0.143 0.000 0.837 103 P CB -0.189 31.432 31.700 -0.133 0.000 0.786 104 L N -1.330 119.732 121.223 -0.268 0.000 2.056 104 L HA -0.078 4.261 4.340 -0.001 0.000 0.207 104 L C 2.677 179.437 176.870 -0.184 0.000 1.078 104 L CA 1.826 56.463 54.840 -0.338 0.000 0.749 104 L CB -1.594 40.297 42.059 -0.280 0.000 0.901 104 L HN 0.063 nan 8.230 nan 0.000 0.433 105 G N -0.311 108.438 108.800 -0.085 0.000 2.418 105 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 105 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 105 G C 1.677 176.593 174.900 0.027 0.000 1.158 105 G CA 0.337 45.435 45.100 -0.003 0.000 0.771 105 G HN 0.153 nan 8.290 nan 0.000 0.545 106 R N 0.912 121.406 120.500 -0.010 0.000 2.092 106 R HA 0.133 4.473 4.340 -0.001 0.000 0.231 106 R C 2.850 179.103 176.300 -0.077 0.000 1.119 106 R CA 1.099 57.230 56.100 0.052 0.000 0.970 106 R CB -1.360 28.855 30.300 -0.142 0.000 0.864 106 R HN 0.341 nan 8.270 nan 0.000 0.440 107 A N 0.614 123.200 122.820 -0.390 0.000 1.933 107 A HA -0.098 4.221 4.320 -0.001 0.000 0.218 107 A C 2.437 179.857 177.584 -0.274 0.000 1.175 107 A CA 1.594 53.083 52.037 -0.914 0.000 0.628 107 A CB -0.456 18.137 19.000 -0.679 0.000 0.814 107 A HN 0.098 nan 8.150 nan 0.000 0.444 108 V N 0.156 120.024 119.914 -0.076 0.000 2.346 108 V HA -0.174 3.946 4.120 -0.001 0.000 0.244 108 V C 2.993 179.108 176.094 0.035 0.000 1.037 108 V CA 2.338 64.656 62.300 0.030 0.000 1.029 108 V CB -1.098 30.747 31.823 0.037 0.000 0.663 108 V HN 0.826 nan 8.190 nan 0.000 0.454 109 T N -1.640 112.965 114.554 0.085 0.000 2.942 109 T HA -0.017 4.332 4.350 -0.001 0.000 0.265 109 T C 1.976 176.723 174.700 0.079 0.000 1.062 109 T CA 1.284 63.441 62.100 0.095 0.000 1.139 109 T CB -0.551 68.420 68.868 0.172 0.000 0.883 109 T HN 0.431 nan 8.240 nan 0.000 0.468 110 G N 1.765 110.725 108.800 0.267 0.000 2.432 110 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.219 110 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.219 110 G C 1.849 176.829 174.900 0.134 0.000 1.135 110 G CA 1.644 46.966 45.100 0.369 0.000 0.767 110 G HN 0.695 nan 8.290 nan 0.000 0.550 111 T N -1.721 112.879 114.554 0.077 0.000 2.901 111 T HA 0.120 4.470 4.350 -0.001 0.000 0.252 111 T C 2.472 177.122 174.700 -0.083 0.000 1.035 111 T CA 0.804 62.913 62.100 0.015 0.000 1.142 111 T CB -0.221 68.648 68.868 0.001 0.000 0.869 111 T HN 0.168 nan 8.240 nan 0.000 0.442 112 M N 0.891 120.445 119.600 -0.077 0.000 2.132 112 M HA 0.146 4.625 4.480 -0.001 0.000 0.263 112 M C 2.345 178.541 176.300 -0.172 0.000 1.065 112 M CA 1.439 56.679 55.300 -0.100 0.000 1.122 112 M CB -0.587 31.980 32.600 -0.054 0.000 1.365 112 M HN 0.202 nan 8.290 nan 0.000 0.411 113 L N -0.910 120.168 121.223 -0.241 0.000 2.156 113 L HA -0.110 4.230 4.340 -0.001 0.000 0.208 113 L C 2.334 178.844 176.870 -0.601 0.000 1.095 113 L CA 0.563 55.167 54.840 -0.394 0.000 0.770 113 L CB -0.616 41.188 42.059 -0.425 0.000 0.914 113 L HN 0.120 nan 8.230 nan 0.000 0.439 114 V N 0.210 119.799 119.914 -0.543 0.000 2.548 114 V HA -0.177 3.942 4.120 -0.001 0.000 0.249 114 V C 2.712 178.604 176.094 -0.337 0.000 1.055 114 V CA 1.557 63.560 62.300 -0.495 0.000 1.065 114 V CB -0.478 31.144 31.823 -0.335 0.000 0.681 114 V HN 0.437 nan 8.190 nan 0.000 0.462 115 A N 0.027 122.696 122.820 -0.252 0.000 1.930 115 A HA -0.030 4.289 4.320 -0.001 0.000 0.217 115 A C 2.405 179.873 177.584 -0.194 0.000 1.175 115 A CA 1.776 53.706 52.037 -0.179 0.000 0.627 115 A CB -0.594 18.329 19.000 -0.129 0.000 0.815 115 A HN 0.530 nan 8.150 nan 0.000 0.443 116 A N -0.508 122.165 122.820 -0.244 0.000 1.898 116 A HA -0.083 4.237 4.320 -0.001 0.000 0.216 116 A C 2.237 179.645 177.584 -0.293 0.000 1.181 116 A CA 1.720 53.646 52.037 -0.185 0.000 0.620 116 A CB -0.520 18.422 19.000 -0.097 0.000 0.819 116 A HN 0.516 nan 8.150 nan 0.000 0.442 117 M N -0.793 118.417 119.600 -0.649 0.000 2.086 117 M HA -0.174 4.305 4.480 -0.001 0.000 0.261 117 M C 2.280 178.418 176.300 -0.270 0.000 1.067 117 M CA 2.147 57.095 55.300 -0.587 0.000 1.116 117 M CB -0.300 31.909 32.600 -0.651 0.000 1.348 117 M HN 0.471 nan 8.290 nan 0.000 0.407 118 K N 0.644 120.906 120.400 -0.230 0.000 2.103 118 K HA -0.245 4.075 4.320 -0.001 0.000 0.207 118 K C 1.842 178.378 176.600 -0.107 0.000 1.048 118 K CA 1.805 58.005 56.287 -0.146 0.000 0.930 118 K CB -0.136 32.289 32.500 -0.124 0.000 0.716 118 K HN 0.358 nan 8.250 nan 0.000 0.444 119 E N 0.106 120.249 120.200 -0.095 0.000 2.160 119 E HA -0.198 4.152 4.350 -0.001 0.000 0.195 119 E C 0.462 177.040 176.600 -0.037 0.000 0.991 119 E CA 1.473 57.842 56.400 -0.053 0.000 0.810 119 E CB 0.097 29.776 29.700 -0.035 0.000 0.742 119 E HN 0.327 nan 8.360 nan 0.000 0.466 120 D N -0.849 119.523 120.400 -0.046 0.000 2.342 120 D HA 0.123 4.762 4.640 -0.001 0.000 0.221 120 D C 0.714 176.932 176.300 -0.137 0.000 1.101 120 D CA 0.754 54.725 54.000 -0.050 0.000 0.837 120 D CB 0.630 41.434 40.800 0.007 0.000 0.938 120 D HN 0.353 nan 8.370 nan 0.000 0.508 121 G N 0.579 109.305 108.800 -0.122 0.000 2.176 121 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.252 121 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.252 121 G C 0.217 175.011 174.900 -0.177 0.000 1.024 121 G CA 0.115 45.140 45.100 -0.125 0.000 0.755 121 G HN 0.285 nan 8.290 nan 0.000 0.507 122 V N 1.054 120.839 119.914 -0.215 0.000 2.347 122 V HA 0.402 4.521 4.120 -0.001 0.000 0.280 122 V C 0.467 176.481 176.094 -0.132 0.000 1.021 122 V CA -0.670 61.500 62.300 -0.217 0.000 0.847 122 V CB 1.523 33.181 31.823 -0.275 0.000 0.990 122 V HN 0.323 nan 8.190 nan 0.000 0.444 123 N N 4.798 123.453 118.700 -0.075 0.000 2.235 123 N HA 0.391 5.131 4.740 -0.001 0.000 0.231 123 N C -0.397 175.120 175.510 0.012 0.000 1.177 123 N CA 0.172 53.199 53.050 -0.039 0.000 0.874 123 N CB 1.368 39.834 38.487 -0.034 0.000 1.097 123 N HN 0.520 nan 8.380 nan 0.000 0.518 124 I N 0.311 120.906 120.570 0.041 0.000 2.533 124 I HA 0.303 4.472 4.170 -0.001 0.000 0.290 124 I C -1.248 174.994 176.117 0.209 0.000 1.056 124 I CA -0.828 60.538 61.300 0.110 0.000 1.057 124 I CB 2.231 40.282 38.000 0.086 0.000 1.240 124 I HN -0.074 nan 8.210 nan 0.000 0.423 125 W N 6.137 127.448 121.300 0.019 0.000 2.411 125 W HA 0.651 5.310 4.660 -0.002 0.000 0.317 125 W C -0.202 176.356 176.519 0.065 0.000 1.030 125 W CA -1.806 55.552 57.345 0.022 0.000 1.239 125 W CB 1.703 31.144 29.460 -0.032 0.000 1.304 125 W HN 0.501 nan 8.180 nan 0.000 0.437 126 G N 4.560 113.603 108.800 0.405 0.000 2.639 126 G HA2 0.224 4.183 3.960 -0.001 0.000 0.312 126 G HA3 0.224 4.183 3.960 -0.001 0.000 0.312 126 G C -1.155 173.698 174.900 -0.079 0.000 0.911 126 G CA -0.296 44.917 45.100 0.188 0.000 1.410 126 G HN 0.403 nan 8.290 nan 0.000 0.469 127 D N 1.894 121.985 120.400 -0.515 0.000 2.392 127 D HA 0.393 5.032 4.640 -0.001 0.000 0.228 127 D C 1.317 177.382 176.300 -0.391 0.000 1.074 127 D CA -0.542 53.054 54.000 -0.673 0.000 0.838 127 D CB 1.302 41.224 40.800 -1.464 0.000 1.067 127 D HN 0.174 nan 8.370 nan 0.000 0.511 128 G N 2.416 111.112 108.800 -0.172 0.000 2.920 128 G HA2 -0.017 3.942 3.960 -0.001 0.000 0.208 128 G HA3 -0.017 3.942 3.960 -0.001 0.000 0.208 128 G C 0.499 175.541 174.900 0.237 0.000 1.159 128 G CA 0.134 45.225 45.100 -0.015 0.000 0.784 128 G HN 0.567 nan 8.290 nan 0.000 0.535 129 S N 0.939 116.746 115.700 0.178 0.000 2.642 129 S HA 0.210 4.679 4.470 -0.001 0.000 0.308 129 S C 0.721 175.525 174.600 0.339 0.000 1.255 129 S CA 0.232 58.580 58.200 0.246 0.000 1.057 129 S CB 0.416 63.792 63.200 0.292 0.000 0.785 129 S HN 0.531 nan 8.310 nan 0.000 0.500 130 T N 0.641 115.263 114.554 0.114 0.000 2.828 130 T HA 0.236 4.586 4.350 -0.001 0.000 0.290 130 T C 0.870 175.459 174.700 -0.185 0.000 1.019 130 T CA -0.168 61.843 62.100 -0.148 0.000 1.031 130 T CB 0.164 68.893 68.868 -0.231 0.000 1.001 130 T HN 0.864 nan 8.240 nan 0.000 0.531 131 Y N 0.465 120.361 120.300 -0.673 0.000 2.574 131 Y HA 0.247 4.797 4.550 -0.001 0.000 0.294 131 Y C 1.835 177.585 175.900 -0.251 0.000 1.142 131 Y CA 0.517 58.336 58.100 -0.469 0.000 1.314 131 Y CB -0.318 37.705 38.460 -0.729 0.000 0.991 131 Y HN 0.565 nan 8.280 nan 0.000 0.555 132 K N 0.729 120.708 120.400 -0.702 0.000 2.353 132 K HA 0.263 4.582 4.320 -0.001 0.000 0.195 132 K C 1.034 177.461 176.600 -0.288 0.000 1.031 132 K CA 0.317 56.266 56.287 -0.563 0.000 1.079 132 K CB 0.708 32.803 32.500 -0.674 0.000 0.857 132 K HN 0.389 nan 8.250 nan 0.000 0.535 133 G N 0.528 109.197 108.800 -0.218 0.000 2.557 133 G HA2 0.051 4.010 3.960 -0.001 0.000 0.302 133 G HA3 0.051 4.010 3.960 -0.001 0.000 0.302 133 G C 0.260 175.089 174.900 -0.118 0.000 1.311 133 G CA -0.495 44.520 45.100 -0.143 0.000 1.030 133 G HN -0.044 nan 8.290 nan 0.000 0.509 134 N N -0.214 118.407 118.700 -0.133 0.000 2.333 134 N HA -0.063 4.676 4.740 -0.001 0.000 0.178 134 N C 1.420 176.818 175.510 -0.186 0.000 1.018 134 N CA 0.591 53.537 53.050 -0.174 0.000 0.882 134 N CB 0.104 38.412 38.487 -0.298 0.000 0.984 134 N HN 0.421 nan 8.380 nan 0.000 0.434 135 D N 1.595 121.878 120.400 -0.194 0.000 2.178 135 D HA -0.108 4.531 4.640 -0.001 0.000 0.201 135 D C 1.919 178.134 176.300 -0.142 0.000 0.980 135 D CA 0.243 54.064 54.000 -0.299 0.000 0.842 135 D CB -0.133 40.487 40.800 -0.300 0.000 0.948 135 D HN 0.288 nan 8.370 nan 0.000 0.472 136 I N 0.747 121.318 120.570 0.001 0.000 2.264 136 I HA -0.296 3.874 4.170 -0.001 0.000 0.248 136 I C 2.155 178.321 176.117 0.082 0.000 1.111 136 I CA 1.540 62.900 61.300 0.100 0.000 1.382 136 I CB 0.125 38.198 38.000 0.122 0.000 1.060 136 I HN -0.062 nan 8.210 nan 0.000 0.418 137 E N 0.495 120.698 120.200 0.004 0.000 2.112 137 E HA -0.179 4.170 4.350 -0.001 0.000 0.190 137 E C 2.349 178.962 176.600 0.022 0.000 0.979 137 E CA 0.520 56.925 56.400 0.009 0.000 0.814 137 E CB 0.048 29.720 29.700 -0.046 0.000 0.762 137 E HN 0.439 nan 8.360 nan 0.000 0.460 138 R N -0.347 120.110 120.500 -0.072 0.000 2.073 138 R HA -0.106 4.233 4.340 -0.001 0.000 0.234 138 R C 2.284 178.666 176.300 0.138 0.000 1.134 138 R CA 1.678 57.714 56.100 -0.107 0.000 0.952 138 R CB -0.430 29.786 30.300 -0.141 0.000 0.850 138 R HN 0.248 nan 8.270 nan 0.000 0.433 139 F N -0.742 119.349 119.950 0.234 0.000 2.171 139 F HA -0.249 4.278 4.527 -0.000 0.000 0.300 139 F C 2.356 178.333 175.800 0.295 0.000 1.090 139 F CA 0.594 58.798 58.000 0.341 0.000 1.293 139 F CB -0.283 38.815 39.000 0.163 0.000 1.013 139 F HN 0.055 nan 8.300 nan 0.000 0.486 140 Y N 1.229 121.666 120.300 0.227 0.000 2.128 140 Y HA -0.281 4.269 4.550 -0.001 0.000 0.284 140 Y C 2.683 178.657 175.900 0.124 0.000 1.154 140 Y CA 1.867 60.042 58.100 0.126 0.000 1.149 140 Y CB -0.505 37.982 38.460 0.046 0.000 0.976 140 Y HN -0.132 nan 8.280 nan 0.000 0.505 141 R N -1.181 119.410 120.500 0.152 0.000 2.066 141 R HA -0.201 4.139 4.340 -0.001 0.000 0.232 141 R C 2.196 178.508 176.300 0.019 0.000 1.131 141 R CA 2.048 58.136 56.100 -0.018 0.000 0.955 141 R CB -0.769 29.428 30.300 -0.171 0.000 0.851 141 R HN 0.491 nan 8.270 nan 0.000 0.432 142 Y N -0.596 119.848 120.300 0.241 0.000 2.242 142 Y HA -0.072 4.478 4.550 -0.001 0.000 0.291 142 Y C 2.470 178.495 175.900 0.208 0.000 1.137 142 Y CA 0.728 58.991 58.100 0.271 0.000 1.181 142 Y CB -0.345 38.327 38.460 0.353 0.000 0.989 142 Y HN 0.317 nan 8.280 nan 0.000 0.527 143 G N 0.137 109.178 108.800 0.402 0.000 2.421 143 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.216 143 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.216 143 G C 1.545 176.510 174.900 0.107 0.000 1.171 143 G CA 0.909 46.177 45.100 0.281 0.000 0.775 143 G HN 0.313 nan 8.290 nan 0.000 0.543 144 L N 0.058 121.287 121.223 0.010 0.000 2.201 144 L HA 0.089 4.429 4.340 -0.001 0.000 0.212 144 L C 2.777 179.640 176.870 -0.012 0.000 1.105 144 L CA 0.187 54.986 54.840 -0.069 0.000 0.775 144 L CB -0.235 41.687 42.059 -0.229 0.000 0.913 144 L HN 0.181 nan 8.230 nan 0.000 0.440 145 L N -0.963 120.288 121.223 0.046 0.000 2.141 145 L HA -0.151 4.188 4.340 -0.001 0.000 0.209 145 L C 2.445 179.335 176.870 0.034 0.000 1.094 145 L CA 1.235 56.112 54.840 0.061 0.000 0.763 145 L CB -0.638 41.506 42.059 0.143 0.000 0.908 145 L HN 0.238 nan 8.230 nan 0.000 0.437 146 T N -1.254 113.323 114.554 0.039 0.000 2.978 146 T HA -0.039 4.311 4.350 -0.001 0.000 0.262 146 T C 0.814 175.495 174.700 -0.032 0.000 1.063 146 T CA 0.734 62.828 62.100 -0.009 0.000 1.140 146 T CB -0.078 68.782 68.868 -0.014 0.000 0.886 146 T HN 0.076 nan 8.240 nan 0.000 0.470 147 N N 0.223 118.908 118.700 -0.025 0.000 2.577 147 N HA 0.464 5.204 4.740 -0.001 0.000 0.275 147 N C 0.465 175.957 175.510 -0.029 0.000 1.091 147 N CA -0.175 52.853 53.050 -0.036 0.000 0.843 147 N CB 1.259 39.717 38.487 -0.048 0.000 1.295 147 N HN 0.034 nan 8.380 nan 0.000 0.530 148 A N 2.624 125.428 122.820 -0.028 0.000 2.024 148 A HA -0.091 4.228 4.320 -0.001 0.000 0.220 148 A C 1.215 178.784 177.584 -0.025 0.000 1.164 148 A CA 1.259 53.280 52.037 -0.026 0.000 0.643 148 A CB -0.023 18.965 19.000 -0.020 0.000 0.806 148 A HN 0.625 nan 8.150 nan 0.000 0.451 149 E N -0.879 119.307 120.200 -0.023 0.000 2.479 149 E HA 0.140 4.489 4.350 -0.001 0.000 0.193 149 E C 0.078 176.670 176.600 -0.013 0.000 1.049 149 E CA -0.375 56.015 56.400 -0.017 0.000 0.870 149 E CB -0.307 29.382 29.700 -0.019 0.000 0.944 149 E HN 0.508 nan 8.360 nan 0.000 0.492 150 L N 1.879 123.094 121.223 -0.014 0.000 2.490 150 L HA -0.020 4.320 4.340 -0.001 0.000 0.274 150 L C -0.039 176.842 176.870 0.018 0.000 1.201 150 L CA 0.664 55.508 54.840 0.008 0.000 0.869 150 L CB 0.415 42.487 42.059 0.022 0.000 1.123 150 L HN -0.085 nan 8.230 nan 0.000 0.484 151 Q N 5.062 124.891 119.800 0.048 0.000 2.345 151 Q HA 0.592 4.932 4.340 -0.001 0.000 0.268 151 Q C -1.257 174.800 176.000 0.095 0.000 1.054 151 Q CA -0.679 55.158 55.803 0.057 0.000 0.835 151 Q CB 2.578 31.345 28.738 0.049 0.000 1.339 151 Q HN 0.593 nan 8.270 nan 0.000 0.447 152 I N 2.137 122.755 120.570 0.080 0.000 2.410 152 I HA 0.221 4.391 4.170 -0.001 0.000 0.286 152 I C -1.245 174.880 176.117 0.013 0.000 1.009 152 I CA -0.939 60.389 61.300 0.047 0.000 1.111 152 I CB 0.961 38.971 38.000 0.016 0.000 1.262 152 I HN 0.570 nan 8.210 nan 0.000 0.443 153 Y N 7.678 127.897 120.300 -0.135 0.000 2.350 153 Y HA 0.368 4.918 4.550 0.000 0.000 0.340 153 Y C -0.509 175.176 175.900 -0.359 0.000 1.006 153 Y CA -0.858 57.125 58.100 -0.194 0.000 1.166 153 Y CB 0.674 39.075 38.460 -0.098 0.000 1.168 153 Y HN 0.323 nan 8.280 nan 0.000 0.502 154 K N 8.995 128.864 120.400 -0.885 0.000 2.292 154 K HA 0.271 4.591 4.320 -0.001 0.000 0.270 154 K C -2.254 173.397 176.600 -1.581 0.000 1.062 154 K CA -2.141 53.368 56.287 -1.296 0.000 0.916 154 K CB 1.378 32.952 32.500 -1.544 0.000 1.166 154 K HN 0.470 nan 8.250 nan 0.000 0.458 155 P HA -0.161 nan 4.420 nan 0.000 0.216 155 P C 0.903 177.613 177.300 -0.983 0.000 1.150 155 P CA 1.207 63.338 63.100 -1.615 0.000 0.843 155 P CB -0.036 30.459 31.700 -2.008 0.000 0.787 156 W N -1.361 119.588 121.300 -0.584 0.000 2.848 156 W HA 0.097 4.757 4.660 -0.000 0.000 0.241 156 W C 0.591 176.991 176.519 -0.199 0.000 1.289 156 W CA 0.190 57.380 57.345 -0.259 0.000 1.396 156 W CB -1.335 28.023 29.460 -0.169 0.000 1.138 156 W HN 0.011 nan 8.180 nan 0.000 0.677 157 L N 0.429 121.492 121.223 -0.268 0.000 2.554 157 L HA 0.144 4.483 4.340 -0.001 0.000 0.225 157 L C 0.489 177.321 176.870 -0.064 0.000 1.104 157 L CA 0.339 55.090 54.840 -0.150 0.000 0.866 157 L CB -0.338 41.518 42.059 -0.339 0.000 1.047 157 L HN -0.272 nan 8.230 nan 0.000 0.468 158 D N 0.328 120.706 120.400 -0.037 0.000 2.347 158 D HA 0.040 4.680 4.640 -0.001 0.000 0.235 158 D C 1.369 177.785 176.300 0.192 0.000 1.149 158 D CA 0.048 54.147 54.000 0.165 0.000 0.850 158 D CB 1.612 42.592 40.800 0.299 0.000 1.061 158 D HN 0.094 nan 8.370 nan 0.000 0.487 159 T N 0.773 115.441 114.554 0.190 0.000 2.803 159 T HA -0.184 4.165 4.350 -0.001 0.000 0.269 159 T C 1.156 175.950 174.700 0.156 0.000 1.052 159 T CA 0.882 63.070 62.100 0.147 0.000 1.136 159 T CB 0.092 69.035 68.868 0.125 0.000 0.864 159 T HN 0.249 nan 8.240 nan 0.000 0.467 160 D N 0.350 120.893 120.400 0.238 0.000 2.144 160 D HA 0.011 4.651 4.640 -0.001 0.000 0.200 160 D C 1.545 177.975 176.300 0.218 0.000 0.978 160 D CA 0.668 54.842 54.000 0.290 0.000 0.833 160 D CB -0.456 40.609 40.800 0.443 0.000 0.961 160 D HN 0.465 nan 8.370 nan 0.000 0.470 161 F N 1.361 121.259 119.950 -0.087 0.000 2.084 161 F HA -0.156 4.370 4.527 -0.002 0.000 0.296 161 F C 2.134 177.688 175.800 -0.409 0.000 1.111 161 F CA 0.960 58.556 58.000 -0.673 0.000 1.224 161 F CB -0.024 38.547 39.000 -0.715 0.000 0.991 161 F HN -0.181 nan 8.300 nan 0.000 0.471 162 I N 0.759 121.330 120.570 0.002 0.000 2.208 162 I HA -0.291 3.879 4.170 -0.001 0.000 0.245 162 I C 1.930 177.975 176.117 -0.120 0.000 1.097 162 I CA 1.483 62.763 61.300 -0.033 0.000 1.363 162 I CB -1.446 36.594 38.000 0.065 0.000 1.051 162 I HN 0.199 nan 8.210 nan 0.000 0.413 163 D N 0.536 120.894 120.400 -0.069 0.000 2.182 163 D HA -0.175 4.464 4.640 -0.001 0.000 0.201 163 D C 2.123 178.363 176.300 -0.101 0.000 0.986 163 D CA 1.168 55.140 54.000 -0.046 0.000 0.847 163 D CB 0.038 40.849 40.800 0.018 0.000 0.942 163 D HN 0.506 nan 8.370 nan 0.000 0.467 164 E N -0.588 119.481 120.200 -0.219 0.000 2.201 164 E HA 0.142 4.491 4.350 -0.001 0.000 0.193 164 E C 0.772 177.100 176.600 -0.453 0.000 0.957 164 E CA 0.135 56.369 56.400 -0.276 0.000 0.858 164 E CB 0.639 30.193 29.700 -0.244 0.000 0.816 164 E HN 0.168 nan 8.360 nan 0.000 0.475 165 L N 0.708 121.478 121.223 -0.755 0.000 3.030 165 L HA 0.349 4.688 4.340 -0.001 0.000 0.252 165 L C 1.272 177.853 176.870 -0.481 0.000 1.316 165 L CA -0.402 53.989 54.840 -0.748 0.000 0.975 165 L CB 1.018 42.305 42.059 -1.287 0.000 1.357 165 L HN 0.101 nan 8.230 nan 0.000 0.534 166 G N -0.182 108.460 108.800 -0.263 0.000 2.484 166 G HA2 0.225 4.184 3.960 -0.001 0.000 0.218 166 G HA3 0.225 4.184 3.960 -0.001 0.000 0.218 166 G C 0.644 175.509 174.900 -0.058 0.000 1.130 166 G CA 0.802 45.831 45.100 -0.119 0.000 0.784 166 G HN 0.544 nan 8.290 nan 0.000 0.543 167 G N -2.081 106.684 108.800 -0.058 0.000 2.663 167 G HA2 0.421 4.380 3.960 -0.001 0.000 0.299 167 G HA3 0.421 4.380 3.960 -0.001 0.000 0.299 167 G C 0.467 175.365 174.900 -0.003 0.000 1.372 167 G CA -0.596 44.498 45.100 -0.011 0.000 0.781 167 G HN -0.102 nan 8.290 nan 0.000 0.491 168 R N -0.613 119.904 120.500 0.028 0.000 2.083 168 R HA -0.123 4.217 4.340 -0.001 0.000 0.237 168 R C 1.955 178.290 176.300 0.059 0.000 1.137 168 R CA 1.699 57.823 56.100 0.039 0.000 0.951 168 R CB -0.753 29.580 30.300 0.056 0.000 0.851 168 R HN 0.736 nan 8.270 nan 0.000 0.434 169 H N 1.081 120.152 119.070 0.002 0.000 2.357 169 H HA -0.079 4.477 4.556 -0.001 0.000 0.301 169 H C 1.278 176.612 175.328 0.010 0.000 1.082 169 H CA 1.531 57.587 56.048 0.013 0.000 1.342 169 H CB 0.494 30.262 29.762 0.011 0.000 1.389 169 H HN 0.099 nan 8.280 nan 0.000 0.511 170 E N 0.415 120.627 120.200 0.020 0.000 2.077 170 E HA -0.131 4.218 4.350 -0.001 0.000 0.193 170 E C 2.564 179.119 176.600 -0.075 0.000 0.989 170 E CA 1.147 57.522 56.400 -0.042 0.000 0.800 170 E CB -0.260 29.411 29.700 -0.048 0.000 0.746 170 E HN 0.506 nan 8.360 nan 0.000 0.452 171 M N -0.095 119.452 119.600 -0.089 0.000 2.117 171 M HA -0.153 4.327 4.480 -0.001 0.000 0.262 171 M C 2.423 178.707 176.300 -0.028 0.000 1.065 171 M CA 1.340 56.594 55.300 -0.076 0.000 1.114 171 M CB -0.288 32.246 32.600 -0.109 0.000 1.361 171 M HN 0.069 nan 8.290 nan 0.000 0.408 172 S N 0.139 115.801 115.700 -0.064 0.000 2.368 172 S HA -0.146 4.324 4.470 -0.001 0.000 0.225 172 S C 1.812 176.383 174.600 -0.049 0.000 1.030 172 S CA 1.215 59.390 58.200 -0.041 0.000 0.999 172 S CB -0.150 63.037 63.200 -0.023 0.000 0.844 172 S HN 0.367 nan 8.310 nan 0.000 0.459 173 E N 0.287 120.407 120.200 -0.133 0.000 2.110 173 E HA -0.105 4.244 4.350 -0.001 0.000 0.193 173 E C 1.696 178.311 176.600 0.025 0.000 0.988 173 E CA 0.799 57.141 56.400 -0.097 0.000 0.804 173 E CB -0.509 29.094 29.700 -0.161 0.000 0.745 173 E HN 0.687 nan 8.360 nan 0.000 0.458 174 F N 1.414 121.312 119.950 -0.087 0.000 2.102 174 F HA -0.201 4.325 4.527 -0.002 0.000 0.298 174 F C 2.180 177.976 175.800 -0.007 0.000 1.105 174 F CA 1.235 59.212 58.000 -0.039 0.000 1.239 174 F CB -0.143 38.824 39.000 -0.055 0.000 0.991 174 F HN -0.088 nan 8.300 nan 0.000 0.474 175 M N 0.226 119.799 119.600 -0.045 0.000 2.080 175 M HA -0.211 4.269 4.480 -0.001 0.000 0.260 175 M C 2.402 178.692 176.300 -0.016 0.000 1.068 175 M CA 1.679 56.921 55.300 -0.097 0.000 1.109 175 M CB -1.445 31.103 32.600 -0.087 0.000 1.342 175 M HN 0.250 nan 8.290 nan 0.000 0.405 176 I N 0.093 120.663 120.570 0.000 0.000 2.226 176 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 176 I C 2.521 178.601 176.117 -0.062 0.000 1.100 176 I CA 1.141 62.443 61.300 0.004 0.000 1.374 176 I CB -0.561 37.448 38.000 0.015 0.000 1.057 176 I HN 0.214 nan 8.210 nan 0.000 0.413 177 A N -0.569 122.194 122.820 -0.096 0.000 2.015 177 A HA -0.189 4.130 4.320 -0.001 0.000 0.219 177 A C 2.134 179.612 177.584 -0.178 0.000 1.163 177 A CA 1.319 53.290 52.037 -0.110 0.000 0.646 177 A CB -0.931 18.024 19.000 -0.074 0.000 0.806 177 A HN 0.573 nan 8.150 nan 0.000 0.448 178 C N -1.122 118.020 119.300 -0.263 0.000 2.673 178 C HA 0.469 4.929 4.460 -0.001 0.000 0.274 178 C C 1.858 176.694 174.990 -0.257 0.000 1.276 178 C CA 0.236 59.104 59.018 -0.250 0.000 1.701 178 C CB -1.141 26.406 27.740 -0.322 0.000 1.836 178 C HN 1.038 nan 8.230 nan 0.000 0.596 179 G N 0.080 108.719 108.800 -0.269 0.000 2.134 179 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.209 179 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.209 179 G C -0.252 174.279 174.900 -0.615 0.000 0.993 179 G CA -0.452 44.392 45.100 -0.427 0.000 0.669 179 G HN 0.463 nan 8.290 nan 0.000 0.519 180 F N 1.052 121.009 119.950 0.012 0.000 2.427 180 F HA 0.415 4.941 4.527 -0.002 0.000 0.348 180 F C 0.304 176.170 175.800 0.109 0.000 1.125 180 F CA -1.169 56.889 58.000 0.097 0.000 0.989 180 F CB 1.722 40.816 39.000 0.158 0.000 1.165 180 F HN -0.023 nan 8.300 nan 0.000 0.442 181 D N 3.931 124.478 120.400 0.246 0.000 2.597 181 D HA -0.097 4.542 4.640 -0.001 0.000 0.228 181 D C -0.585 175.843 176.300 0.214 0.000 1.120 181 D CA 0.165 54.267 54.000 0.171 0.000 1.083 181 D CB -0.478 40.383 40.800 0.101 0.000 1.116 181 D HN 0.390 nan 8.370 nan 0.000 0.487 182 Y N 1.607 121.989 120.300 0.137 0.000 2.442 182 Y HA 0.283 4.833 4.550 -0.001 0.000 0.330 182 Y C 0.469 176.414 175.900 0.076 0.000 1.129 182 Y CA -0.080 58.091 58.100 0.117 0.000 1.365 182 Y CB 0.525 39.035 38.460 0.083 0.000 1.233 182 Y HN 0.205 nan 8.280 nan 0.000 0.529 183 K N 7.513 127.641 120.400 -0.453 0.000 2.389 183 K HA 0.476 4.796 4.320 -0.001 0.000 0.261 183 K C -0.562 175.854 176.600 -0.307 0.000 1.014 183 K CA -0.619 55.517 56.287 -0.252 0.000 0.920 183 K CB 0.311 32.703 32.500 -0.179 0.000 1.149 183 K HN 0.857 nan 8.250 nan 0.000 0.444 184 M N 1.279 120.860 119.600 -0.032 0.000 2.245 184 M HA 0.121 4.600 4.480 -0.001 0.000 0.330 184 M C 1.050 177.353 176.300 0.005 0.000 1.098 184 M CA 0.059 55.401 55.300 0.069 0.000 1.172 184 M CB 1.274 33.952 32.600 0.130 0.000 1.467 184 M HN 0.699 nan 8.290 nan 0.000 0.454 185 S N 0.951 116.668 115.700 0.028 0.000 2.603 185 S HA 0.248 4.717 4.470 -0.001 0.000 0.268 185 S C -0.513 174.089 174.600 0.003 0.000 1.317 185 S CA -0.883 57.319 58.200 0.004 0.000 1.012 185 S CB 1.027 64.234 63.200 0.012 0.000 0.926 185 S HN 0.528 nan 8.310 nan 0.000 0.539 186 V N 2.965 122.873 119.914 -0.010 0.000 2.585 186 V HA 0.449 4.569 4.120 -0.001 0.000 0.296 186 V C 0.572 176.648 176.094 -0.031 0.000 1.035 186 V CA 0.586 62.877 62.300 -0.016 0.000 1.084 186 V CB -0.027 31.784 31.823 -0.020 0.000 0.953 186 V HN 1.080 nan 8.190 nan 0.000 0.483 187 E N 6.278 126.459 120.200 -0.031 0.000 2.360 187 E HA 0.371 4.720 4.350 -0.001 0.000 0.269 187 E C -0.219 176.320 176.600 -0.100 0.000 1.022 187 E CA -0.231 56.136 56.400 -0.053 0.000 0.887 187 E CB 0.540 30.221 29.700 -0.032 0.000 0.990 187 E HN 0.854 nan 8.360 nan 0.000 0.426 188 K N -0.142 120.154 120.400 -0.174 0.000 2.258 188 K HA 0.682 5.002 4.320 -0.001 0.000 0.236 188 K C 0.617 177.038 176.600 -0.297 0.000 1.008 188 K CA -0.327 55.770 56.287 -0.318 0.000 0.869 188 K CB 2.111 34.249 32.500 -0.604 0.000 1.171 188 K HN 0.532 nan 8.250 nan 0.000 0.447 189 A N 1.001 123.633 122.820 -0.314 0.000 2.302 189 A HA 0.132 4.451 4.320 -0.001 0.000 0.219 189 A C -0.606 176.997 177.584 0.031 0.000 1.243 189 A CA 0.526 52.519 52.037 -0.073 0.000 0.856 189 A CB -0.723 18.322 19.000 0.075 0.000 0.893 189 A HN 0.624 nan 8.150 nan 0.000 0.491 190 Y N -5.399 114.900 120.300 -0.000 0.000 2.741 190 Y HA 0.652 5.201 4.550 -0.001 0.000 0.339 190 Y C -0.538 175.376 175.900 0.024 0.000 1.226 190 Y CA -1.439 56.660 58.100 -0.001 0.000 1.072 190 Y CB 0.174 38.627 38.460 -0.010 0.000 1.331 190 Y HN -0.189 nan 8.280 nan 0.000 0.453 191 S N 0.450 116.268 115.700 0.197 0.000 2.549 191 S HA 0.807 5.276 4.470 -0.001 0.000 0.297 191 S C -0.917 173.832 174.600 0.249 0.000 1.115 191 S CA -0.672 57.609 58.200 0.134 0.000 1.059 191 S CB 1.679 64.918 63.200 0.066 0.000 1.046 191 S HN 0.638 nan 8.310 nan 0.000 0.506 192 T N 2.503 117.176 114.554 0.199 0.000 2.876 192 T HA 0.531 4.880 4.350 -0.001 0.000 0.289 192 T C -1.398 173.349 174.700 0.078 0.000 1.014 192 T CA -0.795 61.411 62.100 0.176 0.000 0.986 192 T CB 1.293 70.347 68.868 0.309 0.000 1.021 192 T HN 0.417 nan 8.240 nan 0.000 0.458 193 D N 1.481 121.893 120.400 0.020 0.000 2.481 193 D HA 0.721 5.361 4.640 -0.001 0.000 0.244 193 D C -0.514 175.808 176.300 0.036 0.000 1.057 193 D CA -0.353 53.677 54.000 0.049 0.000 0.848 193 D CB 2.066 42.902 40.800 0.060 0.000 1.388 193 D HN 0.625 nan 8.370 nan 0.000 0.475 194 S N 0.571 116.314 115.700 0.072 0.000 2.588 194 S HA 0.798 5.267 4.470 -0.001 0.000 0.269 194 S C -1.131 173.529 174.600 0.100 0.000 1.157 194 S CA -0.908 57.337 58.200 0.076 0.000 0.824 194 S CB 2.189 65.433 63.200 0.073 0.000 1.126 194 S HN 0.544 nan 8.310 nan 0.000 0.464 195 N N -0.382 118.375 118.700 0.094 0.000 0.000 195 N HA 0.349 5.089 4.740 -0.001 0.000 0.000 195 N C 0.398 175.955 175.510 0.078 0.000 0.000 195 N CA -0.887 52.221 53.050 0.098 0.000 0.000 195 N CB 0.231 38.769 38.487 0.086 0.000 0.000 195 N HN 0.611 nan 8.380 nan 0.000 0.000 196 M N -0.213 119.427 119.600 0.067 0.000 2.346 196 M HA 0.062 4.541 4.480 -0.001 0.000 0.263 196 M C 0.412 176.723 176.300 0.017 0.000 1.064 196 M CA 1.558 56.883 55.300 0.042 0.000 1.083 196 M CB -0.290 32.327 32.600 0.028 0.000 1.399 196 M HN 0.571 nan 8.290 nan 0.000 0.435 197 L N -0.780 120.452 121.223 0.015 0.000 2.270 197 L HA 0.243 4.583 4.340 -0.001 0.000 0.210 197 L C 1.092 177.967 176.870 0.009 0.000 1.104 197 L CA 0.303 55.137 54.840 -0.010 0.000 0.804 197 L CB -0.295 41.755 42.059 -0.016 0.000 0.937 197 L HN 0.451 nan 8.230 nan 0.000 0.450 198 G N -0.893 107.939 108.800 0.053 0.000 2.356 198 G HA2 0.584 4.543 3.960 -0.001 0.000 0.294 198 G HA3 0.584 4.543 3.960 -0.001 0.000 0.294 198 G C -2.179 172.786 174.900 0.108 0.000 1.423 198 G CA 0.014 45.171 45.100 0.096 0.000 0.806 198 G HN 0.030 nan 8.290 nan 0.000 0.527 199 A N -0.170 122.717 122.820 0.111 0.000 2.386 199 A HA 0.958 5.278 4.320 -0.001 0.000 0.311 199 A C 0.090 177.616 177.584 -0.097 0.000 1.068 199 A CA 0.093 52.126 52.037 -0.006 0.000 0.743 199 A CB 1.669 20.650 19.000 -0.031 0.000 1.258 199 A HN 2.005 nan 8.150 nan 0.000 0.429 200 T N -0.328 114.106 114.554 -0.201 0.000 2.856 200 T HA 0.741 5.090 4.350 -0.001 0.000 0.283 200 T C -0.804 173.572 174.700 -0.540 0.000 1.008 200 T CA -0.615 61.337 62.100 -0.247 0.000 0.997 200 T CB 1.043 69.954 68.868 0.071 0.000 0.992 200 T HN 0.603 nan 8.240 nan 0.000 0.454 201 H N 2.149 121.081 119.070 -0.229 0.000 2.589 201 H HA 0.629 5.184 4.556 -0.001 0.000 0.351 201 H C -0.182 175.007 175.328 -0.231 0.000 1.074 201 H CA -0.616 55.331 56.048 -0.169 0.000 1.203 201 H CB 2.091 31.643 29.762 -0.349 0.000 1.558 201 H HN 1.004 nan 8.280 nan 0.000 0.522 202 E N 1.327 121.540 120.200 0.022 0.000 2.449 202 E HA 0.648 4.997 4.350 -0.001 0.000 0.278 202 E C -0.922 175.690 176.600 0.020 0.000 1.059 202 E CA -1.102 55.271 56.400 -0.045 0.000 0.854 202 E CB 1.792 31.441 29.700 -0.084 0.000 1.465 202 E HN 0.680 nan 8.360 nan 0.000 0.462 203 A N 0.392 123.188 122.820 -0.040 0.000 6.643 203 A HA -0.192 4.127 4.320 -0.001 0.000 0.230 203 A C 0.532 178.104 177.584 -0.021 0.000 2.273 203 A CA 1.141 53.150 52.037 -0.048 0.000 0.690 203 A CB -1.810 17.174 19.000 -0.027 0.000 0.908 203 A HN 1.110 nan 8.150 nan 0.000 0.366 204 K N -2.464 117.916 120.400 -0.033 0.000 1.824 204 K HA -0.309 4.011 4.320 -0.001 0.000 0.120 204 K C 0.538 177.149 176.600 0.020 0.000 1.268 204 K CA 1.690 57.981 56.287 0.008 0.000 0.420 204 K CB -1.325 31.196 32.500 0.034 0.000 0.586 204 K HN 0.839 nan 8.250 nan 0.000 0.907 205 D N 0.907 121.375 120.400 0.114 0.000 2.310 205 D HA -0.020 4.619 4.640 -0.001 0.000 0.212 205 D C 1.658 178.024 176.300 0.110 0.000 0.965 205 D CA 0.890 55.015 54.000 0.209 0.000 0.879 205 D CB -0.069 40.843 40.800 0.186 0.000 0.921 205 D HN 0.253 nan 8.370 nan 0.000 0.510 206 L N 0.645 121.878 121.223 0.016 0.000 2.622 206 L HA -0.020 4.319 4.340 -0.001 0.000 0.233 206 L C 1.826 178.602 176.870 -0.156 0.000 1.156 206 L CA 0.514 55.317 54.840 -0.061 0.000 0.866 206 L CB -0.142 41.872 42.059 -0.076 0.000 0.980 206 L HN -0.002 nan 8.230 nan 0.000 0.448 207 E N -0.542 119.480 120.200 -0.298 0.000 2.347 207 E HA -0.095 4.254 4.350 -0.001 0.000 0.196 207 E C -0.261 176.017 176.600 -0.537 0.000 1.008 207 E CA 0.460 56.587 56.400 -0.454 0.000 0.852 207 E CB 0.107 29.446 29.700 -0.602 0.000 0.783 207 E HN 0.426 nan 8.360 nan 0.000 0.505 208 Y N 0.523 120.799 120.300 -0.040 0.000 2.327 208 Y HA 0.133 4.682 4.550 -0.001 0.000 0.336 208 Y C 1.272 177.141 175.900 -0.051 0.000 1.035 208 Y CA -0.556 57.519 58.100 -0.042 0.000 1.165 208 Y CB 0.848 39.286 38.460 -0.036 0.000 1.181 208 Y HN -0.118 nan 8.280 nan 0.000 0.494 209 L N 2.414 123.683 121.223 0.075 0.000 2.549 209 L HA -0.164 4.176 4.340 -0.001 0.000 0.229 209 L C 1.165 178.043 176.870 0.013 0.000 1.158 209 L CA 0.659 55.508 54.840 0.015 0.000 0.842 209 L CB -0.325 41.734 42.059 0.000 0.000 0.952 209 L HN 0.743 nan 8.230 nan 0.000 0.452 210 N N -2.060 116.667 118.700 0.044 0.000 2.336 210 N HA -0.017 4.722 4.740 -0.001 0.000 0.189 210 N C 0.385 175.892 175.510 -0.005 0.000 1.113 210 N CA -0.091 52.963 53.050 0.007 0.000 0.858 210 N CB 0.058 38.545 38.487 -0.001 0.000 0.970 210 N HN -0.034 nan 8.380 nan 0.000 0.471 211 S N -0.188 115.520 115.700 0.014 0.000 2.652 211 S HA 0.653 5.123 4.470 -0.001 0.000 0.270 211 S C 0.192 174.742 174.600 -0.084 0.000 1.243 211 S CA -0.593 57.596 58.200 -0.020 0.000 0.999 211 S CB 1.197 64.409 63.200 0.020 0.000 0.973 211 S HN 0.568 nan 8.310 nan 0.000 0.544 212 S N -0.577 115.036 115.700 -0.145 0.000 2.776 212 S HA 0.405 4.874 4.470 -0.001 0.000 0.292 212 S C 0.639 175.041 174.600 -0.330 0.000 1.187 212 S CA -0.488 57.580 58.200 -0.219 0.000 0.834 212 S CB 0.721 63.780 63.200 -0.235 0.000 1.199 212 S HN 0.405 nan 8.310 nan 0.000 0.514 213 V N 1.856 121.507 119.914 -0.438 0.000 2.688 213 V HA -0.140 3.980 4.120 -0.001 0.000 0.256 213 V C 2.119 177.673 176.094 -0.901 0.000 1.084 213 V CA 2.155 64.079 62.300 -0.627 0.000 1.103 213 V CB -1.130 30.281 31.823 -0.686 0.000 0.688 213 V HN 0.855 nan 8.190 nan 0.000 0.480 214 K N 0.307 120.186 120.400 -0.870 0.000 2.360 214 K HA -0.082 4.237 4.320 -0.001 0.000 0.201 214 K C 1.769 178.237 176.600 -0.220 0.000 1.046 214 K CA 1.772 57.632 56.287 -0.712 0.000 0.945 214 K CB -0.317 31.898 32.500 -0.475 0.000 0.750 214 K HN 0.796 nan 8.250 nan 0.000 0.464 215 I N -2.482 117.962 120.570 -0.209 0.000 3.578 215 I HA 0.040 4.210 4.170 -0.001 0.000 0.295 215 I C 0.272 176.379 176.117 -0.017 0.000 1.280 215 I CA -0.119 61.150 61.300 -0.051 0.000 1.347 215 I CB 0.290 38.283 38.000 -0.011 0.000 1.051 215 I HN -0.306 nan 8.210 nan 0.000 0.460 216 V N 2.893 122.682 119.914 -0.207 0.000 2.567 216 V HA 0.254 4.374 4.120 -0.001 0.000 0.289 216 V C -0.211 175.885 176.094 0.003 0.000 1.049 216 V CA -0.467 61.625 62.300 -0.346 0.000 0.969 216 V CB 1.146 32.551 31.823 -0.696 0.000 0.995 216 V HN 0.316 nan 8.190 nan 0.000 0.471 217 N N 4.992 123.731 118.700 0.066 0.000 2.589 217 N HA 0.352 5.092 4.740 -0.001 0.000 0.232 217 N C -2.654 172.888 175.510 0.054 0.000 1.015 217 N CA -1.391 51.722 53.050 0.105 0.000 0.931 217 N CB 1.263 39.825 38.487 0.126 0.000 1.150 217 N HN 0.413 nan 8.380 nan 0.000 0.512 218 P HA 0.063 nan 4.420 nan 0.000 0.265 218 P C 1.048 178.425 177.300 0.129 0.000 1.193 218 P CA -0.022 63.149 63.100 0.118 0.000 0.765 218 P CB 0.622 32.423 31.700 0.168 0.000 0.823 219 I N -1.023 119.660 120.570 0.188 0.000 3.956 219 I HA 0.245 4.414 4.170 -0.001 0.000 0.333 219 I C 0.829 177.022 176.117 0.126 0.000 1.302 219 I CA 0.573 61.965 61.300 0.154 0.000 1.122 219 I CB -0.181 37.928 38.000 0.182 0.000 1.013 219 I HN 0.167 nan 8.210 nan 0.000 0.405 220 M N 1.086 120.770 119.600 0.140 0.000 2.300 220 M HA 0.471 4.950 4.480 -0.001 0.000 0.313 220 M C 0.640 176.999 176.300 0.099 0.000 0.988 220 M CA -0.021 55.344 55.300 0.109 0.000 1.012 220 M CB 1.478 34.146 32.600 0.113 0.000 1.586 220 M HN 0.375 nan 8.290 nan 0.000 0.562 221 G N 0.365 109.232 108.800 0.112 0.000 2.682 221 G HA2 0.556 4.516 3.960 -0.001 0.000 0.303 221 G HA3 0.556 4.516 3.960 -0.001 0.000 0.303 221 G C -1.301 173.641 174.900 0.070 0.000 1.341 221 G CA -0.597 44.565 45.100 0.103 0.000 0.784 221 G HN -0.016 nan 8.290 nan 0.000 0.497 222 V N -2.270 117.676 119.914 0.053 0.000 3.134 222 V HA 0.644 4.763 4.120 -0.001 0.000 0.313 222 V C 0.111 176.098 176.094 -0.178 0.000 1.069 222 V CA -1.084 61.186 62.300 -0.050 0.000 1.048 222 V CB 1.396 33.180 31.823 -0.065 0.000 1.119 222 V HN 0.590 nan 8.190 nan 0.000 0.461 223 K N 2.203 122.313 120.400 -0.484 0.000 2.111 223 K HA 0.240 4.559 4.320 -0.001 0.000 0.249 223 K C 0.548 176.498 176.600 -1.085 0.000 1.157 223 K CA 0.120 55.638 56.287 -1.281 0.000 1.048 223 K CB -0.223 31.564 32.500 -1.189 0.000 1.498 223 K HN 0.806 nan 8.250 nan 0.000 0.344 224 F N -0.847 118.765 119.950 -0.564 0.000 2.451 224 F HA -0.071 4.455 4.527 -0.001 0.000 0.299 224 F C 1.335 177.082 175.800 -0.087 0.000 1.101 224 F CA -0.161 57.718 58.000 -0.201 0.000 1.436 224 F CB -0.560 38.449 39.000 0.016 0.000 1.074 224 F HN 0.431 nan 8.300 nan 0.000 0.553 225 W N 0.657 121.695 121.300 -0.438 0.000 3.047 225 W HA 0.207 4.866 4.660 -0.001 0.000 0.250 225 W C 0.086 176.543 176.519 -0.103 0.000 1.314 225 W CA -0.238 56.978 57.345 -0.215 0.000 1.540 225 W CB -0.639 28.617 29.460 -0.340 0.000 1.127 225 W HN -0.086 nan 8.180 nan 0.000 0.679 226 D N 1.931 122.083 120.400 -0.414 0.000 2.347 226 D HA 0.003 4.642 4.640 -0.001 0.000 0.235 226 D C 1.230 177.463 176.300 -0.110 0.000 1.149 226 D CA 0.047 53.914 54.000 -0.222 0.000 0.850 226 D CB 0.989 41.571 40.800 -0.363 0.000 1.061 226 D HN 0.089 nan 8.370 nan 0.000 0.487 227 E N 1.593 121.778 120.200 -0.024 0.000 2.219 227 E HA -0.182 4.167 4.350 -0.001 0.000 0.198 227 E C 1.558 178.145 176.600 -0.022 0.000 0.998 227 E CA 1.035 57.432 56.400 -0.004 0.000 0.818 227 E CB 0.131 29.841 29.700 0.017 0.000 0.741 227 E HN 0.567 nan 8.360 nan 0.000 0.477 228 S N -0.073 115.603 115.700 -0.039 0.000 2.515 228 S HA -0.012 4.458 4.470 -0.001 0.000 0.231 228 S C 1.001 175.568 174.600 -0.054 0.000 0.987 228 S CA -0.080 58.096 58.200 -0.039 0.000 0.936 228 S CB 0.050 63.228 63.200 -0.038 0.000 0.766 228 S HN -0.102 nan 8.310 nan 0.000 0.528 229 V N 3.573 123.438 119.914 -0.081 0.000 2.432 229 V HA 0.313 4.432 4.120 -0.001 0.000 0.271 229 V C -0.104 175.956 176.094 -0.058 0.000 1.046 229 V CA -0.631 61.614 62.300 -0.090 0.000 0.945 229 V CB 0.817 32.549 31.823 -0.152 0.000 0.992 229 V HN 0.267 nan 8.190 nan 0.000 0.471 230 K N 6.214 126.586 120.400 -0.047 0.000 2.258 230 K HA 0.557 4.876 4.320 -0.001 0.000 0.284 230 K C -0.572 176.004 176.600 -0.040 0.000 1.051 230 K CA -0.082 56.187 56.287 -0.030 0.000 0.923 230 K CB 1.357 33.843 32.500 -0.023 0.000 1.046 230 K HN 0.542 nan 8.250 nan 0.000 0.474 231 I N 5.121 125.677 120.570 -0.022 0.000 2.521 231 I HA 0.180 4.349 4.170 -0.001 0.000 0.277 231 I C -2.208 173.917 176.117 0.013 0.000 1.054 231 I CA -2.022 59.253 61.300 -0.043 0.000 1.117 231 I CB 1.649 39.631 38.000 -0.029 0.000 1.217 231 I HN 0.241 nan 8.210 nan 0.000 0.469 232 P HA 0.242 nan 4.420 nan 0.000 0.271 232 P C -0.046 177.337 177.300 0.138 0.000 1.218 232 P CA -0.304 62.831 63.100 0.058 0.000 0.780 232 P CB 0.728 32.452 31.700 0.040 0.000 0.901 233 A N 1.849 124.742 122.820 0.122 0.000 2.498 233 A HA 0.191 4.511 4.320 -0.001 0.000 0.239 233 A C 0.235 177.903 177.584 0.139 0.000 1.068 233 A CA 0.228 52.344 52.037 0.133 0.000 0.766 233 A CB -0.279 18.765 19.000 0.072 0.000 1.003 233 A HN 0.651 nan 8.150 nan 0.000 0.497 234 E N 1.135 121.404 120.200 0.114 0.000 2.275 234 E HA 0.333 4.683 4.350 -0.001 0.000 0.270 234 E C -0.864 175.734 176.600 -0.003 0.000 0.882 234 E CA -0.451 55.999 56.400 0.084 0.000 0.758 234 E CB 1.205 31.032 29.700 0.212 0.000 1.195 234 E HN 0.757 nan 8.360 nan 0.000 0.419 235 E N 3.363 123.572 120.200 0.015 0.000 2.283 235 E HA 0.383 4.733 4.350 -0.001 0.000 0.278 235 E C -0.964 175.635 176.600 -0.001 0.000 1.027 235 E CA -0.710 55.691 56.400 0.002 0.000 0.843 235 E CB 1.334 31.042 29.700 0.012 0.000 1.062 235 E HN 0.333 nan 8.360 nan 0.000 0.401 236 V N 1.089 120.994 119.914 -0.014 0.000 2.925 236 V HA 0.711 4.830 4.120 -0.001 0.000 0.311 236 V C -0.573 175.518 176.094 -0.004 0.000 1.104 236 V CA -0.523 61.771 62.300 -0.010 0.000 0.954 236 V CB 1.637 33.441 31.823 -0.033 0.000 1.022 236 V HN 0.758 nan 8.190 nan 0.000 0.427 237 T N 0.709 115.267 114.554 0.005 0.000 2.841 237 T HA 0.830 5.180 4.350 -0.001 0.000 0.283 237 T C -0.768 173.938 174.700 0.011 0.000 1.000 237 T CA -0.729 61.379 62.100 0.012 0.000 0.977 237 T CB 1.552 70.429 68.868 0.015 0.000 0.979 237 T HN 1.116 nan 8.240 nan 0.000 0.446 238 V N 3.045 122.971 119.914 0.021 0.000 2.483 238 V HA 0.638 4.757 4.120 -0.001 0.000 0.297 238 V C -0.031 176.075 176.094 0.020 0.000 1.027 238 V CA -0.916 61.380 62.300 -0.007 0.000 0.855 238 V CB 1.567 33.405 31.823 0.026 0.000 0.995 238 V HN 0.999 nan 8.190 nan 0.000 0.424 239 R N 3.503 123.959 120.500 -0.073 0.000 2.562 239 R HA 0.732 5.072 4.340 -0.001 0.000 0.298 239 R C -1.804 174.417 176.300 -0.131 0.000 0.961 239 R CA -0.445 55.657 56.100 0.004 0.000 0.881 239 R CB 1.442 31.754 30.300 0.021 0.000 1.159 239 R HN 0.517 nan 8.270 nan 0.000 0.450 240 F N 1.320 121.305 119.950 0.059 0.000 2.522 240 F HA 0.413 4.940 4.527 -0.001 0.000 0.324 240 F C -0.078 175.770 175.800 0.079 0.000 1.077 240 F CA -0.624 57.426 58.000 0.083 0.000 0.944 240 F CB 2.278 41.338 39.000 0.100 0.000 1.175 240 F HN 0.377 nan 8.300 nan 0.000 0.468 241 E N 1.403 121.779 120.200 0.293 0.000 2.220 241 E HA 0.254 4.603 4.350 -0.001 0.000 0.256 241 E C -0.988 175.741 176.600 0.215 0.000 0.881 241 E CA -0.596 55.922 56.400 0.198 0.000 0.766 241 E CB 1.425 31.209 29.700 0.139 0.000 1.187 241 E HN 0.594 nan 8.360 nan 0.000 0.419 242 Q N 1.253 121.149 119.800 0.160 0.000 2.457 242 Q HA -0.314 4.025 4.340 -0.001 0.000 0.283 242 Q C 0.725 176.846 176.000 0.202 0.000 1.234 242 Q CA 0.754 56.637 55.803 0.134 0.000 0.877 242 Q CB -1.380 27.411 28.738 0.088 0.000 1.250 242 Q HN 1.126 nan 8.270 nan 0.000 0.481 243 G N -0.774 108.192 108.800 0.277 0.000 2.199 243 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.254 243 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.254 243 G C -0.218 174.991 174.900 0.515 0.000 0.982 243 G CA 0.406 45.731 45.100 0.376 0.000 0.632 243 G HN 0.613 nan 8.290 nan 0.000 0.529 244 H N 2.344 121.632 119.070 0.363 0.000 2.488 244 H HA 0.542 5.097 4.556 -0.001 0.000 0.322 244 H C -2.238 173.187 175.328 0.162 0.000 1.078 244 H CA -1.538 54.664 56.048 0.257 0.000 1.260 244 H CB 1.979 31.821 29.762 0.133 0.000 1.425 244 H HN 0.099 nan 8.280 nan 0.000 0.471 245 P HA -0.036 nan 4.420 nan 0.000 0.276 245 P C 0.403 177.539 177.300 -0.273 0.000 1.264 245 P CA 0.035 62.731 63.100 -0.673 0.000 0.769 245 P CB 1.130 32.408 31.700 -0.702 0.000 0.840 246 V N 0.883 120.721 119.914 -0.126 0.000 3.572 246 V HA 0.655 4.774 4.120 -0.001 0.000 0.260 246 V C 0.491 176.655 176.094 0.118 0.000 1.324 246 V CA 0.353 62.701 62.300 0.079 0.000 1.068 246 V CB -0.096 31.793 31.823 0.111 0.000 0.837 246 V HN 0.534 nan 8.190 nan 0.000 0.450 247 A N 0.484 123.332 122.820 0.047 0.000 2.520 247 A HA 0.859 5.178 4.320 -0.001 0.000 0.298 247 A C -1.376 176.261 177.584 0.090 0.000 1.051 247 A CA -0.536 51.551 52.037 0.083 0.000 0.690 247 A CB 1.807 20.801 19.000 -0.010 0.000 1.281 247 A HN 0.327 nan 8.150 nan 0.000 0.402 248 L N 1.926 123.251 121.223 0.171 0.000 2.381 248 L HA 0.451 4.791 4.340 -0.001 0.000 0.274 248 L C -0.151 176.761 176.870 0.069 0.000 0.988 248 L CA -0.900 54.019 54.840 0.132 0.000 0.824 248 L CB 1.711 43.909 42.059 0.232 0.000 1.263 248 L HN 0.826 nan 8.230 nan 0.000 0.410 249 N N 2.790 121.510 118.700 0.033 0.000 2.721 249 N HA -0.211 4.529 4.740 -0.001 0.000 0.249 249 N C 0.972 176.474 175.510 -0.012 0.000 1.072 249 N CA 1.292 54.350 53.050 0.014 0.000 0.710 249 N CB -0.769 37.734 38.487 0.026 0.000 0.993 249 N HN 1.154 nan 8.380 nan 0.000 0.547 250 G N -1.436 107.351 108.800 -0.020 0.000 2.184 250 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.264 250 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.264 250 G C 0.017 174.866 174.900 -0.086 0.000 0.975 250 G CA 1.008 46.084 45.100 -0.040 0.000 0.642 250 G HN 0.539 nan 8.290 nan 0.000 0.536 251 K N 1.121 121.438 120.400 -0.139 0.000 2.164 251 K HA 0.602 4.921 4.320 -0.001 0.000 0.258 251 K C 0.624 176.919 176.600 -0.508 0.000 0.951 251 K CA -0.044 56.070 56.287 -0.288 0.000 0.844 251 K CB 1.584 33.890 32.500 -0.323 0.000 1.099 251 K HN 0.284 nan 8.250 nan 0.000 0.435 252 T N -1.135 113.117 114.554 -0.504 0.000 2.897 252 T HA 0.610 4.959 4.350 -0.001 0.000 0.278 252 T C -0.274 173.922 174.700 -0.840 0.000 0.981 252 T CA -0.627 61.182 62.100 -0.485 0.000 0.973 252 T CB 0.414 69.181 68.868 -0.168 0.000 1.092 252 T HN 0.282 nan 8.240 nan 0.000 0.543 253 F N -0.693 119.257 119.950 -0.001 0.000 2.620 253 F HA 0.477 5.003 4.527 -0.001 0.000 0.320 253 F C 1.753 177.559 175.800 0.009 0.000 1.069 253 F CA -1.035 56.967 58.000 0.003 0.000 0.953 253 F CB 1.936 40.937 39.000 0.001 0.000 1.322 253 F HN 0.721 nan 8.300 nan 0.000 0.479 254 S N -1.015 114.802 115.700 0.196 0.000 2.428 254 S HA 0.043 4.513 4.470 -0.001 0.000 0.230 254 S C -0.232 174.435 174.600 0.111 0.000 1.014 254 S CA 1.195 59.462 58.200 0.112 0.000 0.957 254 S CB -0.824 62.425 63.200 0.083 0.000 0.784 254 S HN 0.764 nan 8.310 nan 0.000 0.499 255 D N -1.530 118.955 120.400 0.142 0.000 2.692 255 D HA 0.324 4.964 4.640 -0.001 0.000 0.290 255 D C -0.757 175.596 176.300 0.089 0.000 1.281 255 D CA -0.693 53.368 54.000 0.101 0.000 0.804 255 D CB -0.053 40.785 40.800 0.062 0.000 1.331 255 D HN -0.237 nan 8.370 nan 0.000 0.432 256 D N -0.448 119.997 120.400 0.075 0.000 2.219 256 D HA -0.056 4.583 4.640 -0.001 0.000 0.205 256 D C 2.016 178.280 176.300 -0.059 0.000 0.970 256 D CA 0.699 54.716 54.000 0.029 0.000 0.851 256 D CB 0.083 40.944 40.800 0.101 0.000 0.943 256 D HN 0.239 nan 8.370 nan 0.000 0.488 257 V N 1.504 121.399 119.914 -0.030 0.000 2.358 257 V HA -0.179 3.940 4.120 -0.001 0.000 0.246 257 V C 2.390 178.425 176.094 -0.097 0.000 1.047 257 V CA 1.406 63.677 62.300 -0.049 0.000 1.035 257 V CB -0.269 31.546 31.823 -0.014 0.000 0.658 257 V HN 0.095 nan 8.190 nan 0.000 0.452 258 E N -0.444 119.707 120.200 -0.081 0.000 2.110 258 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 258 E C 2.114 178.427 176.600 -0.478 0.000 0.988 258 E CA 1.177 57.508 56.400 -0.114 0.000 0.804 258 E CB -0.442 29.304 29.700 0.076 0.000 0.745 258 E HN 0.448 nan 8.360 nan 0.000 0.458 259 M N 0.243 119.408 119.600 -0.725 0.000 2.067 259 M HA -0.170 4.310 4.480 -0.001 0.000 0.260 259 M C 2.233 178.129 176.300 -0.673 0.000 1.069 259 M CA 1.446 55.967 55.300 -1.298 0.000 1.117 259 M CB -0.409 31.764 32.600 -0.711 0.000 1.334 259 M HN 0.121 nan 8.290 nan 0.000 0.407 260 M N 0.699 120.079 119.600 -0.368 0.000 2.159 260 M HA -0.133 4.346 4.480 -0.001 0.000 0.263 260 M C 1.854 178.041 176.300 -0.187 0.000 1.063 260 M CA 1.658 56.818 55.300 -0.233 0.000 1.110 260 M CB -0.704 31.808 32.600 -0.146 0.000 1.374 260 M HN 0.343 nan 8.290 nan 0.000 0.411 261 L N -0.599 120.521 121.223 -0.171 0.000 2.083 261 L HA -0.195 4.145 4.340 -0.001 0.000 0.209 261 L C 2.393 179.203 176.870 -0.101 0.000 1.083 261 L CA 1.510 56.290 54.840 -0.100 0.000 0.752 261 L CB -0.792 41.231 42.059 -0.059 0.000 0.899 261 L HN 0.324 nan 8.230 nan 0.000 0.433 262 E N 0.467 120.561 120.200 -0.176 0.000 2.107 262 E HA -0.151 4.199 4.350 -0.001 0.000 0.191 262 E C 2.128 178.679 176.600 -0.082 0.000 0.982 262 E CA 1.290 57.635 56.400 -0.091 0.000 0.809 262 E CB -0.059 29.613 29.700 -0.046 0.000 0.756 262 E HN 0.339 nan 8.360 nan 0.000 0.459 263 A N 0.837 123.565 122.820 -0.153 0.000 1.908 263 A HA -0.225 4.094 4.320 -0.001 0.000 0.218 263 A C 2.008 179.548 177.584 -0.073 0.000 1.181 263 A CA 1.819 53.788 52.037 -0.113 0.000 0.627 263 A CB -0.773 18.133 19.000 -0.156 0.000 0.818 263 A HN 0.272 nan 8.150 nan 0.000 0.445 264 N N -0.218 118.439 118.700 -0.070 0.000 2.120 264 N HA -0.118 4.621 4.740 -0.001 0.000 0.188 264 N C 1.834 177.342 175.510 -0.003 0.000 1.024 264 N CA 1.330 54.359 53.050 -0.035 0.000 0.852 264 N CB -0.426 38.046 38.487 -0.025 0.000 1.003 264 N HN 0.541 nan 8.380 nan 0.000 0.424 265 R N 0.400 120.900 120.500 -0.001 0.000 2.081 265 R HA 0.027 4.366 4.340 -0.001 0.000 0.235 265 R C 2.246 178.570 176.300 0.039 0.000 1.131 265 R CA 0.898 57.010 56.100 0.020 0.000 0.960 265 R CB -0.370 29.944 30.300 0.024 0.000 0.856 265 R HN 0.248 nan 8.270 nan 0.000 0.436 266 I N -0.035 120.560 120.570 0.041 0.000 2.142 266 I HA -0.187 3.983 4.170 -0.001 0.000 0.240 266 I C 2.594 178.788 176.117 0.128 0.000 1.078 266 I CA 1.629 62.976 61.300 0.079 0.000 1.343 266 I CB -0.698 37.328 38.000 0.044 0.000 1.046 266 I HN 0.303 nan 8.210 nan 0.000 0.405 267 G N 0.262 109.097 108.800 0.058 0.000 2.422 267 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.218 267 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.218 267 G C 1.724 176.686 174.900 0.104 0.000 1.140 267 G CA 0.760 45.898 45.100 0.062 0.000 0.775 267 G HN 0.512 nan 8.290 nan 0.000 0.545 268 G N 0.490 109.333 108.800 0.071 0.000 2.422 268 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.218 268 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.218 268 G C 1.852 176.775 174.900 0.038 0.000 1.146 268 G CA 0.561 45.700 45.100 0.064 0.000 0.769 268 G HN 0.429 nan 8.290 nan 0.000 0.547 269 R N -0.604 119.898 120.500 0.005 0.000 2.241 269 R HA -0.034 4.306 4.340 -0.001 0.000 0.224 269 R C 1.653 177.732 176.300 -0.369 0.000 1.101 269 R CA 1.085 57.084 56.100 -0.167 0.000 0.995 269 R CB -0.155 30.013 30.300 -0.221 0.000 0.870 269 R HN 0.513 nan 8.270 nan 0.000 0.463 270 H N -2.150 116.931 119.070 0.018 0.000 2.874 270 H HA 0.172 4.727 4.556 -0.001 0.000 0.264 270 H C 1.164 176.481 175.328 -0.018 0.000 1.007 270 H CA 0.736 56.788 56.048 0.006 0.000 1.207 270 H CB 1.434 31.185 29.762 -0.019 0.000 1.487 270 H HN 0.376 nan 8.280 nan 0.000 0.505 271 G N 1.876 110.743 108.800 0.112 0.000 2.136 271 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.242 271 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.242 271 G C 0.129 174.959 174.900 -0.116 0.000 0.989 271 G CA 0.302 45.473 45.100 0.118 0.000 0.682 271 G HN 0.268 nan 8.290 nan 0.000 0.522 272 L N 0.336 121.539 121.223 -0.034 0.000 2.514 272 L HA 0.501 4.840 4.340 -0.001 0.000 0.280 272 L C 1.626 178.500 176.870 0.007 0.000 1.223 272 L CA 2.102 56.912 54.840 -0.051 0.000 0.864 272 L CB 0.668 42.702 42.059 -0.042 0.000 1.118 272 L HN 1.621 nan 8.230 nan 0.000 0.494 273 G N 3.301 112.127 108.800 0.044 0.000 2.157 273 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.248 273 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.248 273 G C 0.355 175.386 174.900 0.217 0.000 0.979 273 G CA 0.260 45.449 45.100 0.150 0.000 0.650 273 G HN 0.550 nan 8.290 nan 0.000 0.529 274 M N 1.304 121.024 119.600 0.200 0.000 2.235 274 M HA 0.532 5.011 4.480 -0.001 0.000 0.351 274 M C 0.736 177.184 176.300 0.246 0.000 1.178 274 M CA 0.449 55.920 55.300 0.285 0.000 1.143 274 M CB 1.480 34.344 32.600 0.439 0.000 1.530 274 M HN 0.645 nan 8.290 nan 0.000 0.461 275 S N 0.749 116.596 115.700 0.245 0.000 2.638 275 S HA 0.588 5.057 4.470 -0.001 0.000 0.274 275 S C -1.691 173.004 174.600 0.159 0.000 1.157 275 S CA -1.015 57.297 58.200 0.186 0.000 0.826 275 S CB 2.482 65.775 63.200 0.154 0.000 1.139 275 S HN 0.680 nan 8.310 nan 0.000 0.474 276 D N 0.862 121.317 120.400 0.092 0.000 2.620 276 D HA 0.373 5.013 4.640 -0.001 0.000 0.252 276 D C -1.253 175.072 176.300 0.042 0.000 1.207 276 D CA -0.182 53.829 54.000 0.018 0.000 0.884 276 D CB 1.501 42.279 40.800 -0.038 0.000 1.262 276 D HN 0.480 nan 8.370 nan 0.000 0.552 277 Q N 2.822 122.673 119.800 0.085 0.000 2.365 277 Q HA 0.483 4.823 4.340 -0.001 0.000 0.269 277 Q C -0.179 175.823 176.000 0.002 0.000 1.061 277 Q CA -0.798 55.032 55.803 0.045 0.000 0.816 277 Q CB 2.771 31.539 28.738 0.049 0.000 1.325 277 Q HN 0.537 nan 8.270 nan 0.000 0.446 278 I N 2.598 123.146 120.570 -0.035 0.000 2.321 278 I HA 0.215 4.384 4.170 -0.001 0.000 0.291 278 I C 0.499 176.578 176.117 -0.064 0.000 0.998 278 I CA -0.371 60.901 61.300 -0.046 0.000 1.227 278 I CB 0.998 38.970 38.000 -0.048 0.000 1.368 278 I HN 0.530 nan 8.210 nan 0.000 0.466 279 E N 6.185 126.349 120.200 -0.060 0.000 2.336 279 E HA 0.408 4.757 4.350 -0.001 0.000 0.267 279 E C -1.423 175.143 176.600 -0.056 0.000 0.906 279 E CA -0.967 55.375 56.400 -0.096 0.000 0.781 279 E CB 1.727 31.355 29.700 -0.119 0.000 1.261 279 E HN 0.345 nan 8.360 nan 0.000 0.436 280 N N 1.832 120.485 118.700 -0.079 0.000 2.414 280 N HA 0.206 4.945 4.740 -0.001 0.000 0.256 280 N C -0.185 175.369 175.510 0.074 0.000 1.029 280 N CA -0.289 52.751 53.050 -0.017 0.000 0.948 280 N CB 1.219 39.690 38.487 -0.027 0.000 1.102 280 N HN 0.264 nan 8.380 nan 0.000 0.496 281 R N 1.546 122.116 120.500 0.117 0.000 2.726 281 R HA 0.239 4.578 4.340 -0.001 0.000 0.272 281 R C 1.702 178.103 176.300 0.168 0.000 1.097 281 R CA -0.451 55.771 56.100 0.203 0.000 1.198 281 R CB 0.958 31.303 30.300 0.075 0.000 1.114 281 R HN 0.514 nan 8.270 nan 0.000 0.550 282 I N 1.373 122.036 120.570 0.156 0.000 2.248 282 I HA -0.298 3.871 4.170 -0.001 0.000 0.248 282 I C 2.084 178.223 176.117 0.037 0.000 1.107 282 I CA 1.580 62.934 61.300 0.089 0.000 1.373 282 I CB -0.268 37.745 38.000 0.022 0.000 1.055 282 I HN 0.621 nan 8.210 nan 0.000 0.418 283 I N -0.929 119.649 120.570 0.013 0.000 3.550 283 I HA 0.020 4.190 4.170 -0.001 0.000 0.295 283 I C -0.076 176.039 176.117 -0.003 0.000 1.291 283 I CA 0.368 61.665 61.300 -0.006 0.000 1.298 283 I CB -0.746 37.236 38.000 -0.029 0.000 1.026 283 I HN 0.258 nan 8.210 nan 0.000 0.491 284 E N 0.592 120.798 120.200 0.010 0.000 2.298 284 E HA -0.138 4.211 4.350 -0.001 0.000 0.235 284 E C -0.053 176.543 176.600 -0.007 0.000 1.167 284 E CA 0.313 56.716 56.400 0.004 0.000 0.708 284 E CB -1.650 28.050 29.700 -0.000 0.000 1.236 284 E HN 0.786 nan 8.360 nan 0.000 0.386 285 A N 0.773 123.587 122.820 -0.009 0.000 2.572 285 A HA 0.662 4.982 4.320 -0.001 0.000 0.295 285 A C -0.764 176.809 177.584 -0.019 0.000 1.072 285 A CA -0.908 51.115 52.037 -0.023 0.000 0.691 285 A CB 1.506 20.483 19.000 -0.038 0.000 1.291 285 A HN 0.073 nan 8.150 nan 0.000 0.404 286 K N 0.785 121.168 120.400 -0.029 0.000 2.110 286 K HA 0.671 4.990 4.320 -0.001 0.000 0.263 286 K C -0.056 176.520 176.600 -0.041 0.000 0.975 286 K CA -0.236 56.033 56.287 -0.030 0.000 0.895 286 K CB 1.620 34.098 32.500 -0.036 0.000 1.060 286 K HN 0.858 nan 8.250 nan 0.000 0.448 287 S N 1.416 117.096 115.700 -0.032 0.000 2.704 287 S HA 0.557 5.026 4.470 -0.001 0.000 0.296 287 S C -0.959 173.612 174.600 -0.048 0.000 1.138 287 S CA -1.081 57.091 58.200 -0.047 0.000 0.875 287 S CB 2.233 65.415 63.200 -0.030 0.000 1.151 287 S HN 0.514 nan 8.310 nan 0.000 0.500 288 R N 0.057 120.513 120.500 -0.073 0.000 2.621 288 R HA 0.725 5.064 4.340 -0.001 0.000 0.292 288 R C -0.651 175.570 176.300 -0.131 0.000 0.969 288 R CA -0.254 55.794 56.100 -0.086 0.000 0.887 288 R CB 1.592 31.829 30.300 -0.105 0.000 1.180 288 R HN 1.110 nan 8.270 nan 0.000 0.450 289 G N 3.124 111.814 108.800 -0.182 0.000 2.660 289 G HA2 0.583 4.543 3.960 -0.001 0.000 0.294 289 G HA3 0.583 4.543 3.960 -0.001 0.000 0.294 289 G C -1.215 173.234 174.900 -0.752 0.000 1.369 289 G CA -0.579 44.216 45.100 -0.509 0.000 0.912 289 G HN 0.450 nan 8.290 nan 0.000 0.479 290 I N 0.773 120.845 120.570 -0.831 0.000 2.436 290 I HA 0.385 4.554 4.170 -0.001 0.000 0.289 290 I C -1.146 174.611 176.117 -0.601 0.000 1.010 290 I CA -0.720 60.258 61.300 -0.537 0.000 1.098 290 I CB 1.886 39.713 38.000 -0.288 0.000 1.266 290 I HN 0.406 nan 8.210 nan 0.000 0.434 291 Y N 3.782 124.109 120.300 0.044 0.000 2.468 291 Y HA 0.532 5.081 4.550 -0.001 0.000 0.342 291 Y C -0.100 175.906 175.900 0.177 0.000 1.021 291 Y CA -0.831 57.322 58.100 0.090 0.000 1.079 291 Y CB 1.743 40.263 38.460 0.100 0.000 1.226 291 Y HN 0.439 nan 8.280 nan 0.000 0.460 292 E N 1.197 121.598 120.200 0.334 0.000 2.248 292 E HA 0.790 5.140 4.350 -0.001 0.000 0.267 292 E C -1.252 175.487 176.600 0.231 0.000 0.877 292 E CA -1.141 55.424 56.400 0.276 0.000 0.759 292 E CB 2.159 32.011 29.700 0.253 0.000 1.182 292 E HN 0.663 nan 8.360 nan 0.000 0.418 293 A N 3.772 126.694 122.820 0.170 0.000 3.208 293 A HA 0.227 4.546 4.320 -0.001 0.000 0.252 293 A C -2.251 175.299 177.584 -0.057 0.000 1.225 293 A CA -0.733 51.335 52.037 0.051 0.000 0.980 293 A CB 0.298 19.340 19.000 0.070 0.000 1.414 293 A HN 0.404 nan 8.150 nan 0.000 0.721 294 P HA -0.137 nan 4.420 nan 0.000 0.215 294 P C 1.676 178.905 177.300 -0.119 0.000 1.153 294 P CA 2.157 65.231 63.100 -0.043 0.000 0.853 294 P CB 0.137 31.846 31.700 0.014 0.000 0.788 295 G N -0.093 108.631 108.800 -0.127 0.000 2.394 295 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.214 295 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.214 295 G C 1.631 176.390 174.900 -0.235 0.000 1.176 295 G CA 0.756 45.764 45.100 -0.153 0.000 0.786 295 G HN 0.055 nan 8.290 nan 0.000 0.533 296 M N 1.332 120.732 119.600 -0.333 0.000 2.108 296 M HA -0.039 4.441 4.480 -0.001 0.000 0.261 296 M C 3.015 178.831 176.300 -0.808 0.000 1.066 296 M CA 1.488 56.456 55.300 -0.555 0.000 1.107 296 M CB -1.223 30.926 32.600 -0.751 0.000 1.356 296 M HN 0.328 nan 8.290 nan 0.000 0.406 297 A N 0.124 122.442 122.820 -0.836 0.000 1.902 297 A HA -0.166 4.154 4.320 -0.001 0.000 0.217 297 A C 2.222 179.671 177.584 -0.225 0.000 1.181 297 A CA 1.451 53.141 52.037 -0.577 0.000 0.623 297 A CB -0.922 17.944 19.000 -0.222 0.000 0.818 297 A HN 0.428 nan 8.150 nan 0.000 0.443 298 L N -0.088 121.013 121.223 -0.203 0.000 2.017 298 L HA -0.125 4.215 4.340 -0.001 0.000 0.208 298 L C 2.281 179.118 176.870 -0.055 0.000 1.073 298 L CA 1.788 56.543 54.840 -0.142 0.000 0.745 298 L CB -0.487 41.497 42.059 -0.124 0.000 0.894 298 L HN 0.414 nan 8.230 nan 0.000 0.432 299 L N -1.315 119.885 121.223 -0.039 0.000 2.093 299 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 299 L C 2.630 179.655 176.870 0.258 0.000 1.085 299 L CA 1.408 56.323 54.840 0.126 0.000 0.755 299 L CB -0.943 41.152 42.059 0.061 0.000 0.904 299 L HN 0.452 nan 8.230 nan 0.000 0.435 300 H N 0.663 119.750 119.070 0.028 0.000 2.321 300 H HA -0.165 4.391 4.556 -0.001 0.000 0.300 300 H C 2.173 177.615 175.328 0.191 0.000 1.087 300 H CA 1.909 58.048 56.048 0.152 0.000 1.319 300 H CB -0.088 29.737 29.762 0.105 0.000 1.379 300 H HN 0.166 nan 8.280 nan 0.000 0.501 301 I N 0.269 120.847 120.570 0.015 0.000 2.163 301 I HA -0.290 3.879 4.170 -0.001 0.000 0.243 301 I C 2.755 178.855 176.117 -0.029 0.000 1.085 301 I CA 1.244 62.496 61.300 -0.080 0.000 1.347 301 I CB -0.543 37.341 38.000 -0.193 0.000 1.044 301 I HN 0.472 nan 8.210 nan 0.000 0.408 302 A N -0.155 122.700 122.820 0.057 0.000 1.898 302 A HA -0.273 4.046 4.320 -0.001 0.000 0.216 302 A C 2.295 179.895 177.584 0.027 0.000 1.181 302 A CA 1.476 53.585 52.037 0.120 0.000 0.620 302 A CB -1.034 18.145 19.000 0.299 0.000 0.819 302 A HN 0.514 nan 8.150 nan 0.000 0.442 303 Y N 0.834 121.048 120.300 -0.143 0.000 2.145 303 Y HA -0.203 4.346 4.550 -0.001 0.000 0.286 303 Y C 2.341 178.050 175.900 -0.318 0.000 1.145 303 Y CA 2.288 60.107 58.100 -0.469 0.000 1.148 303 Y CB -0.176 38.099 38.460 -0.308 0.000 0.981 303 Y HN 0.445 nan 8.280 nan 0.000 0.507 304 E N -0.497 119.635 120.200 -0.115 0.000 2.150 304 E HA -0.239 4.111 4.350 -0.001 0.000 0.193 304 E C 2.209 178.692 176.600 -0.195 0.000 0.985 304 E CA 0.993 57.278 56.400 -0.192 0.000 0.814 304 E CB -0.170 29.467 29.700 -0.104 0.000 0.752 304 E HN 0.240 nan 8.360 nan 0.000 0.466 305 R N 1.500 121.917 120.500 -0.138 0.000 2.081 305 R HA -0.102 4.237 4.340 -0.001 0.000 0.235 305 R C 2.136 178.337 176.300 -0.165 0.000 1.131 305 R CA 1.198 57.234 56.100 -0.107 0.000 0.960 305 R CB -0.657 29.612 30.300 -0.051 0.000 0.856 305 R HN 0.144 nan 8.270 nan 0.000 0.436 306 L N 0.171 121.252 121.223 -0.237 0.000 2.046 306 L HA -0.145 4.194 4.340 -0.001 0.000 0.208 306 L C 2.328 179.006 176.870 -0.319 0.000 1.077 306 L CA 1.103 55.780 54.840 -0.271 0.000 0.747 306 L CB -0.662 41.188 42.059 -0.347 0.000 0.896 306 L HN 0.253 nan 8.230 nan 0.000 0.432 307 L N 0.171 121.126 121.223 -0.447 0.000 2.013 307 L HA -0.247 4.092 4.340 -0.001 0.000 0.212 307 L C 2.698 179.449 176.870 -0.198 0.000 1.073 307 L CA 2.602 57.210 54.840 -0.386 0.000 0.753 307 L CB -0.853 40.856 42.059 -0.583 0.000 0.890 307 L HN 0.454 nan 8.230 nan 0.000 0.432 308 T N -3.840 110.617 114.554 -0.162 0.000 2.962 308 T HA -0.022 4.327 4.350 -0.001 0.000 0.270 308 T C 1.699 176.364 174.700 -0.059 0.000 1.088 308 T CA 0.812 62.867 62.100 -0.075 0.000 1.127 308 T CB -0.976 67.863 68.868 -0.047 0.000 0.883 308 T HN 0.460 nan 8.240 nan 0.000 0.493 309 G N 0.005 108.750 108.800 -0.092 0.000 2.986 309 G HA2 0.378 4.337 3.960 -0.001 0.000 0.213 309 G HA3 0.378 4.337 3.960 -0.001 0.000 0.213 309 G C 1.219 176.089 174.900 -0.050 0.000 1.156 309 G CA -0.052 45.020 45.100 -0.046 0.000 0.763 309 G HN 0.575 nan 8.290 nan 0.000 0.547 310 I N -1.138 119.353 120.570 -0.132 0.000 3.971 310 I HA 0.260 4.430 4.170 -0.001 0.000 0.303 310 I C 0.409 176.356 176.117 -0.283 0.000 1.233 310 I CA -0.123 61.035 61.300 -0.237 0.000 1.346 310 I CB 0.377 38.148 38.000 -0.381 0.000 1.273 310 I HN -0.022 nan 8.210 nan 0.000 0.448 311 H N 2.222 121.247 119.070 -0.075 0.000 2.502 311 H HA 0.298 4.853 4.556 -0.001 0.000 0.338 311 H C -0.412 174.901 175.328 -0.026 0.000 1.155 311 H CA -0.617 55.400 56.048 -0.052 0.000 1.237 311 H CB 0.925 30.636 29.762 -0.085 0.000 1.534 311 H HN 0.247 nan 8.280 nan 0.000 0.523 312 N N 0.345 119.137 118.700 0.152 0.000 2.381 312 N HA -0.073 4.666 4.740 -0.001 0.000 0.254 312 N C 0.749 176.297 175.510 0.062 0.000 1.264 312 N CA -0.357 52.741 53.050 0.080 0.000 0.942 312 N CB 1.361 39.884 38.487 0.061 0.000 1.190 312 N HN 0.495 nan 8.380 nan 0.000 0.495 313 E N 0.215 120.442 120.200 0.046 0.000 2.077 313 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 313 E C 0.853 177.472 176.600 0.033 0.000 0.989 313 E CA 1.710 58.136 56.400 0.044 0.000 0.800 313 E CB -0.210 29.511 29.700 0.035 0.000 0.746 313 E HN 0.572 nan 8.360 nan 0.000 0.452 314 D N -0.847 119.562 120.400 0.016 0.000 2.149 314 D HA -0.127 4.513 4.640 -0.001 0.000 0.198 314 D C 1.805 178.091 176.300 -0.024 0.000 0.990 314 D CA 1.725 55.722 54.000 -0.004 0.000 0.839 314 D CB -0.486 40.306 40.800 -0.013 0.000 0.948 314 D HN 0.234 nan 8.370 nan 0.000 0.460 315 T N 0.697 115.237 114.554 -0.024 0.000 2.812 315 T HA -0.001 4.348 4.350 -0.001 0.000 0.264 315 T C 2.223 176.879 174.700 -0.073 0.000 1.042 315 T CA 0.367 62.421 62.100 -0.076 0.000 1.140 315 T CB -0.076 68.731 68.868 -0.101 0.000 0.870 315 T HN 0.150 nan 8.240 nan 0.000 0.445 316 I N 1.058 121.618 120.570 -0.017 0.000 2.286 316 I HA -0.133 4.037 4.170 -0.001 0.000 0.248 316 I C 2.647 178.830 176.117 0.109 0.000 1.115 316 I CA 1.075 62.386 61.300 0.018 0.000 1.392 316 I CB -0.271 37.768 38.000 0.065 0.000 1.065 316 I HN 0.145 nan 8.210 nan 0.000 0.418 317 E N 0.577 120.835 120.200 0.097 0.000 2.150 317 E HA -0.210 4.139 4.350 -0.001 0.000 0.193 317 E C 2.127 178.728 176.600 0.001 0.000 0.985 317 E CA 1.035 57.504 56.400 0.115 0.000 0.814 317 E CB -0.225 29.517 29.700 0.070 0.000 0.752 317 E HN 0.598 nan 8.360 nan 0.000 0.466 318 Q N -0.437 119.291 119.800 -0.120 0.000 2.119 318 Q HA -0.159 4.180 4.340 -0.001 0.000 0.201 318 Q C 2.039 177.841 176.000 -0.329 0.000 0.972 318 Q CA 1.221 56.781 55.803 -0.406 0.000 0.847 318 Q CB -0.286 28.186 28.738 -0.444 0.000 0.903 318 Q HN 0.344 nan 8.270 nan 0.000 0.433 319 Y N 0.677 120.832 120.300 -0.242 0.000 2.128 319 Y HA -0.300 4.249 4.550 -0.001 0.000 0.284 319 Y C 2.123 177.946 175.900 -0.129 0.000 1.154 319 Y CA 1.820 59.811 58.100 -0.181 0.000 1.149 319 Y CB -0.227 38.097 38.460 -0.225 0.000 0.976 319 Y HN 0.182 nan 8.280 nan 0.000 0.505 320 H N -0.211 118.818 119.070 -0.069 0.000 2.321 320 H HA -0.068 4.487 4.556 -0.001 0.000 0.300 320 H C 2.381 177.637 175.328 -0.121 0.000 1.087 320 H CA 1.408 57.368 56.048 -0.146 0.000 1.319 320 H CB -0.774 29.009 29.762 0.036 0.000 1.379 320 H HN 0.531 nan 8.280 nan 0.000 0.501 321 A N 0.820 123.674 122.820 0.057 0.000 1.855 321 A HA -0.165 4.154 4.320 -0.001 0.000 0.215 321 A C 2.089 179.760 177.584 0.145 0.000 1.191 321 A CA 1.434 53.522 52.037 0.084 0.000 0.613 321 A CB -0.930 18.126 19.000 0.094 0.000 0.829 321 A HN 0.554 nan 8.150 nan 0.000 0.442 322 H N -1.226 117.816 119.070 -0.046 0.000 2.389 322 H HA -0.055 4.500 4.556 -0.001 0.000 0.299 322 H C 2.398 177.664 175.328 -0.103 0.000 1.081 322 H CA 0.278 56.291 56.048 -0.058 0.000 1.345 322 H CB -0.022 29.718 29.762 -0.036 0.000 1.393 322 H HN 0.552 nan 8.280 nan 0.000 0.520 323 G N 0.890 109.644 108.800 -0.078 0.000 2.418 323 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.217 323 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.217 323 G C 1.688 176.510 174.900 -0.130 0.000 1.158 323 G CA 0.404 45.381 45.100 -0.204 0.000 0.771 323 G HN 0.278 nan 8.290 nan 0.000 0.545 324 R N 0.058 120.519 120.500 -0.066 0.000 2.096 324 R HA -0.060 4.279 4.340 -0.001 0.000 0.235 324 R C 2.702 178.998 176.300 -0.006 0.000 1.127 324 R CA 1.584 57.683 56.100 -0.001 0.000 0.968 324 R CB -0.214 30.106 30.300 0.034 0.000 0.861 324 R HN 0.453 nan 8.270 nan 0.000 0.440 325 Q N 0.039 119.834 119.800 -0.009 0.000 2.079 325 Q HA -0.165 4.175 4.340 -0.001 0.000 0.200 325 Q C 2.098 178.068 176.000 -0.051 0.000 0.974 325 Q CA 1.226 57.011 55.803 -0.029 0.000 0.840 325 Q CB -0.115 28.610 28.738 -0.022 0.000 0.898 325 Q HN 0.228 nan 8.270 nan 0.000 0.430 326 L N 0.568 121.769 121.223 -0.036 0.000 2.083 326 L HA -0.050 4.289 4.340 -0.001 0.000 0.209 326 L C 2.055 178.920 176.870 -0.009 0.000 1.083 326 L CA 2.161 57.002 54.840 0.001 0.000 0.752 326 L CB -0.969 41.103 42.059 0.022 0.000 0.899 326 L HN 0.182 nan 8.230 nan 0.000 0.433 327 G N -0.890 107.855 108.800 -0.091 0.000 2.422 327 G HA2 -0.322 3.638 3.960 -0.001 0.000 0.218 327 G HA3 -0.322 3.638 3.960 -0.001 0.000 0.218 327 G C 1.825 176.465 174.900 -0.434 0.000 1.146 327 G CA 0.795 45.806 45.100 -0.148 0.000 0.769 327 G HN 0.426 nan 8.290 nan 0.000 0.547 328 R N -0.168 120.027 120.500 -0.509 0.000 2.075 328 R HA 0.104 4.444 4.340 -0.001 0.000 0.232 328 R C 2.546 178.706 176.300 -0.234 0.000 1.126 328 R CA 0.870 56.593 56.100 -0.629 0.000 0.963 328 R CB -0.329 29.790 30.300 -0.302 0.000 0.858 328 R HN 0.385 nan 8.270 nan 0.000 0.435 329 L N 0.686 121.845 121.223 -0.107 0.000 2.046 329 L HA -0.200 4.139 4.340 -0.001 0.000 0.208 329 L C 2.447 179.340 176.870 0.039 0.000 1.077 329 L CA 0.668 55.501 54.840 -0.011 0.000 0.747 329 L CB -0.512 41.559 42.059 0.019 0.000 0.896 329 L HN 0.282 nan 8.230 nan 0.000 0.432 330 L N -0.849 120.404 121.223 0.050 0.000 2.012 330 L HA -0.285 4.055 4.340 -0.001 0.000 0.210 330 L C 2.461 179.317 176.870 -0.022 0.000 1.073 330 L CA 1.875 56.716 54.840 0.001 0.000 0.748 330 L CB -0.892 41.041 42.059 -0.211 0.000 0.891 330 L HN 0.164 nan 8.230 nan 0.000 0.431 331 Y N 0.318 120.522 120.300 -0.160 0.000 2.207 331 Y HA -0.267 4.283 4.550 -0.001 0.000 0.287 331 Y C 2.482 178.350 175.900 -0.053 0.000 1.156 331 Y CA 2.062 60.117 58.100 -0.076 0.000 1.182 331 Y CB -0.138 38.275 38.460 -0.077 0.000 0.979 331 Y HN 0.430 nan 8.280 nan 0.000 0.521 332 Q N -0.734 119.101 119.800 0.058 0.000 2.472 332 Q HA 0.100 4.440 4.340 -0.001 0.000 0.208 332 Q C 1.398 177.350 176.000 -0.079 0.000 0.958 332 Q CA 0.651 56.453 55.803 -0.002 0.000 0.932 332 Q CB 0.120 28.868 28.738 0.017 0.000 1.007 332 Q HN 0.660 nan 8.270 nan 0.000 0.508 333 G N 1.401 110.155 108.800 -0.076 0.000 2.132 333 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.228 333 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.228 333 G C 0.337 175.094 174.900 -0.238 0.000 1.000 333 G CA -0.066 44.919 45.100 -0.192 0.000 0.693 333 G HN 0.303 nan 8.290 nan 0.000 0.515 334 R N -0.544 119.943 120.500 -0.021 0.000 2.609 334 R HA 0.208 4.548 4.340 -0.001 0.000 0.326 334 R C 1.536 177.910 176.300 0.123 0.000 1.090 334 R CA -0.430 55.684 56.100 0.023 0.000 1.072 334 R CB -0.087 30.218 30.300 0.010 0.000 1.330 334 R HN 0.612 nan 8.270 nan 0.000 0.572 335 W N 0.246 121.479 121.300 -0.111 0.000 2.392 335 W HA -0.145 4.514 4.660 -0.001 0.000 0.279 335 W C -0.132 176.171 176.519 -0.359 0.000 1.225 335 W CA 1.095 58.257 57.345 -0.306 0.000 1.233 335 W CB 0.102 29.250 29.460 -0.519 0.000 1.122 335 W HN 0.146 nan 8.180 nan 0.000 0.561 336 F N 0.351 120.462 119.950 0.268 0.000 2.653 336 F HA 0.148 4.674 4.527 -0.001 0.000 0.304 336 F C 0.102 175.924 175.800 0.036 0.000 1.092 336 F CA -0.699 57.351 58.000 0.082 0.000 1.279 336 F CB -0.194 38.907 39.000 0.169 0.000 1.044 336 F HN -0.383 nan 8.300 nan 0.000 0.564 337 D N -0.249 120.234 120.400 0.138 0.000 2.329 337 D HA 0.048 4.688 4.640 -0.001 0.000 0.246 337 D C 1.415 177.732 176.300 0.028 0.000 1.111 337 D CA 0.273 54.318 54.000 0.076 0.000 0.941 337 D CB 1.168 41.995 40.800 0.046 0.000 1.169 337 D HN -0.022 nan 8.370 nan 0.000 0.441 338 S N 1.230 116.940 115.700 0.018 0.000 2.374 338 S HA -0.310 4.159 4.470 -0.001 0.000 0.227 338 S C 1.693 176.277 174.600 -0.026 0.000 1.037 338 S CA 1.110 59.307 58.200 -0.004 0.000 1.024 338 S CB -0.438 62.760 63.200 -0.002 0.000 0.861 338 S HN 0.660 nan 8.310 nan 0.000 0.456 339 Q N 1.713 121.497 119.800 -0.026 0.000 2.224 339 Q HA 0.114 4.453 4.340 -0.001 0.000 0.203 339 Q C 2.129 178.092 176.000 -0.061 0.000 0.970 339 Q CA 1.438 57.214 55.803 -0.044 0.000 0.865 339 Q CB -0.666 28.050 28.738 -0.038 0.000 0.922 339 Q HN 0.696 nan 8.270 nan 0.000 0.445 340 A N 1.566 124.351 122.820 -0.059 0.000 1.887 340 A HA 0.117 4.436 4.320 -0.001 0.000 0.212 340 A C 2.343 179.825 177.584 -0.169 0.000 1.198 340 A CA 0.406 52.385 52.037 -0.095 0.000 0.628 340 A CB -0.535 18.423 19.000 -0.069 0.000 0.847 340 A HN 0.261 nan 8.150 nan 0.000 0.449 341 L N -0.892 120.241 121.223 -0.151 0.000 2.042 341 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 341 L C 2.807 179.615 176.870 -0.103 0.000 1.076 341 L CA 1.982 56.730 54.840 -0.154 0.000 0.749 341 L CB -0.487 41.526 42.059 -0.076 0.000 0.893 341 L HN 0.570 nan 8.230 nan 0.000 0.432 342 M N -0.150 119.409 119.600 -0.070 0.000 2.080 342 M HA -0.241 4.238 4.480 -0.001 0.000 0.260 342 M C 2.219 178.496 176.300 -0.038 0.000 1.068 342 M CA 1.876 57.150 55.300 -0.043 0.000 1.109 342 M CB -0.029 32.543 32.600 -0.046 0.000 1.342 342 M HN 0.160 nan 8.290 nan 0.000 0.405 343 L N -0.887 120.294 121.223 -0.070 0.000 2.027 343 L HA -0.187 4.153 4.340 -0.001 0.000 0.206 343 L C 2.784 179.645 176.870 -0.015 0.000 1.074 343 L CA 1.209 56.023 54.840 -0.043 0.000 0.745 343 L CB -0.910 41.106 42.059 -0.072 0.000 0.898 343 L HN 0.360 nan 8.230 nan 0.000 0.433 344 R N 0.617 121.060 120.500 -0.096 0.000 2.082 344 R HA -0.241 4.099 4.340 -0.001 0.000 0.234 344 R C 2.000 178.274 176.300 -0.043 0.000 1.136 344 R CA 2.511 58.536 56.100 -0.124 0.000 0.935 344 R CB -0.412 29.676 30.300 -0.353 0.000 0.842 344 R HN 0.325 nan 8.270 nan 0.000 0.430 345 D N -0.185 120.187 120.400 -0.045 0.000 2.123 345 D HA -0.155 4.485 4.640 -0.001 0.000 0.196 345 D C 1.944 178.293 176.300 0.082 0.000 0.992 345 D CA 2.098 56.100 54.000 0.004 0.000 0.833 345 D CB -0.014 40.787 40.800 0.001 0.000 0.954 345 D HN 0.320 nan 8.370 nan 0.000 0.455 346 S N -0.548 115.231 115.700 0.133 0.000 2.383 346 S HA -0.117 4.353 4.470 -0.001 0.000 0.227 346 S C 2.228 177.004 174.600 0.295 0.000 1.026 346 S CA 0.733 59.100 58.200 0.279 0.000 0.981 346 S CB -0.706 62.624 63.200 0.217 0.000 0.818 346 S HN 0.368 nan 8.310 nan 0.000 0.472 347 L N 0.921 122.257 121.223 0.189 0.000 2.109 347 L HA -0.044 4.295 4.340 -0.001 0.000 0.207 347 L C 3.130 180.095 176.870 0.159 0.000 1.086 347 L CA 1.276 56.230 54.840 0.189 0.000 0.760 347 L CB -0.591 41.575 42.059 0.178 0.000 0.910 347 L HN 0.373 nan 8.230 nan 0.000 0.437 348 Q N -0.209 119.654 119.800 0.105 0.000 2.084 348 Q HA -0.189 4.150 4.340 -0.001 0.000 0.202 348 Q C 2.390 178.392 176.000 0.004 0.000 0.978 348 Q CA 1.425 57.271 55.803 0.071 0.000 0.844 348 Q CB -0.046 28.716 28.738 0.040 0.000 0.898 348 Q HN 0.431 nan 8.270 nan 0.000 0.426 349 R N -0.789 119.667 120.500 -0.074 0.000 2.073 349 R HA -0.120 4.219 4.340 -0.001 0.000 0.229 349 R C 1.532 177.511 176.300 -0.535 0.000 1.120 349 R CA 1.544 57.421 56.100 -0.371 0.000 0.967 349 R CB 0.008 29.977 30.300 -0.551 0.000 0.862 349 R HN 0.340 nan 8.270 nan 0.000 0.436 350 W N -1.611 119.720 121.300 0.050 0.000 2.907 350 W HA 0.175 4.834 4.660 -0.001 0.000 0.271 350 W C 1.585 178.121 176.519 0.029 0.000 1.253 350 W CA -0.274 57.097 57.345 0.043 0.000 1.501 350 W CB 0.240 29.710 29.460 0.017 0.000 1.047 350 W HN -0.194 nan 8.180 nan 0.000 0.610 351 V N 0.022 120.032 119.914 0.159 0.000 2.490 351 V HA 0.059 4.179 4.120 -0.001 0.000 0.238 351 V C 2.208 178.424 176.094 0.205 0.000 1.056 351 V CA 1.717 64.032 62.300 0.025 0.000 1.075 351 V CB -1.186 30.619 31.823 -0.030 0.000 0.746 351 V HN 0.022 nan 8.190 nan 0.000 0.479 352 A N 1.121 124.064 122.820 0.206 0.000 1.933 352 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 352 A C 2.490 180.172 177.584 0.163 0.000 1.175 352 A CA 2.240 54.428 52.037 0.252 0.000 0.628 352 A CB -0.813 18.346 19.000 0.266 0.000 0.814 352 A HN 0.691 nan 8.150 nan 0.000 0.444 353 S N -0.752 115.005 115.700 0.095 0.000 2.419 353 S HA -0.201 4.268 4.470 -0.001 0.000 0.235 353 S C 1.511 176.139 174.600 0.047 0.000 1.019 353 S CA 1.477 59.701 58.200 0.041 0.000 0.982 353 S CB -0.327 62.837 63.200 -0.061 0.000 0.789 353 S HN 0.565 nan 8.310 nan 0.000 0.490 354 Q N 0.424 120.265 119.800 0.069 0.000 2.360 354 Q HA 0.336 4.676 4.340 -0.001 0.000 0.202 354 Q C -0.044 175.917 176.000 -0.066 0.000 0.915 354 Q CA 0.056 55.857 55.803 -0.003 0.000 0.943 354 Q CB 0.034 28.743 28.738 -0.049 0.000 1.064 354 Q HN 0.530 nan 8.270 nan 0.000 0.511 355 I N 2.197 122.744 120.570 -0.040 0.000 2.243 355 I HA 0.117 4.286 4.170 -0.001 0.000 0.297 355 I C -0.181 175.928 176.117 -0.013 0.000 1.161 355 I CA 0.301 61.517 61.300 -0.140 0.000 1.298 355 I CB -0.529 37.280 38.000 -0.318 0.000 1.475 355 I HN -0.242 nan 8.210 nan 0.000 0.561 356 T N 4.113 118.665 114.554 -0.004 0.000 2.786 356 T HA 0.790 5.139 4.350 -0.001 0.000 0.283 356 T C 0.365 175.095 174.700 0.049 0.000 0.992 356 T CA -0.582 61.560 62.100 0.069 0.000 0.954 356 T CB 2.075 70.971 68.868 0.048 0.000 0.934 356 T HN 0.868 nan 8.240 nan 0.000 0.440 357 G N 2.114 110.981 108.800 0.113 0.000 2.315 357 G HA2 0.495 4.454 3.960 -0.001 0.000 0.294 357 G HA3 0.495 4.454 3.960 -0.001 0.000 0.294 357 G C -2.130 172.857 174.900 0.144 0.000 1.300 357 G CA -0.739 44.410 45.100 0.082 0.000 0.843 357 G HN 0.662 nan 8.290 nan 0.000 0.527 358 E N -1.040 119.220 120.200 0.100 0.000 2.308 358 E HA 0.609 4.958 4.350 -0.001 0.000 0.275 358 E C -1.488 175.158 176.600 0.077 0.000 0.890 358 E CA -0.695 55.770 56.400 0.108 0.000 0.754 358 E CB 2.589 32.330 29.700 0.067 0.000 1.207 358 E HN 0.454 nan 8.360 nan 0.000 0.426 359 V N 2.830 122.798 119.914 0.090 0.000 2.604 359 V HA 0.472 4.592 4.120 -0.001 0.000 0.305 359 V C -0.386 175.732 176.094 0.042 0.000 1.043 359 V CA -0.613 61.720 62.300 0.056 0.000 0.888 359 V CB 2.101 33.961 31.823 0.061 0.000 0.995 359 V HN 0.764 nan 8.190 nan 0.000 0.429 360 T N 6.285 120.855 114.554 0.027 0.000 2.794 360 T HA 0.745 5.094 4.350 -0.001 0.000 0.280 360 T C -0.472 174.242 174.700 0.022 0.000 0.987 360 T CA -0.275 61.837 62.100 0.020 0.000 0.993 360 T CB 0.862 69.740 68.868 0.017 0.000 0.939 360 T HN 0.363 nan 8.240 nan 0.000 0.449 361 L N 2.021 123.250 121.223 0.011 0.000 2.333 361 L HA 0.625 4.965 4.340 -0.001 0.000 0.263 361 L C 0.004 176.880 176.870 0.010 0.000 1.014 361 L CA -1.053 53.803 54.840 0.026 0.000 0.820 361 L CB 2.249 44.295 42.059 -0.022 0.000 1.352 361 L HN 0.569 nan 8.230 nan 0.000 0.421 362 E N 2.146 122.369 120.200 0.038 0.000 2.114 362 E HA 0.469 4.818 4.350 -0.001 0.000 0.266 362 E C -1.543 175.053 176.600 -0.006 0.000 0.896 362 E CA -0.548 55.856 56.400 0.007 0.000 0.750 362 E CB 1.180 30.894 29.700 0.023 0.000 1.121 362 E HN 0.455 nan 8.360 nan 0.000 0.413 363 L N 4.923 126.056 121.223 -0.150 0.000 2.292 363 L HA 0.491 4.830 4.340 -0.001 0.000 0.284 363 L C 1.013 177.762 176.870 -0.203 0.000 1.065 363 L CA -0.514 54.151 54.840 -0.292 0.000 0.806 363 L CB 1.230 42.805 42.059 -0.808 0.000 1.175 363 L HN 0.630 nan 8.230 nan 0.000 0.431 364 R N 1.938 122.439 120.500 0.002 0.000 2.228 364 R HA 0.487 4.826 4.340 -0.001 0.000 0.117 364 R C -0.309 176.126 176.300 0.224 0.000 1.672 364 R CA -0.776 55.406 56.100 0.137 0.000 1.446 364 R CB 0.488 30.838 30.300 0.084 0.000 1.215 364 R HN 0.481 nan 8.270 nan 0.000 0.451 365 R N 0.406 120.985 120.500 0.133 0.000 2.514 365 R HA 0.389 4.728 4.340 -0.001 0.000 0.301 365 R C 0.139 176.399 176.300 -0.066 0.000 0.962 365 R CA 0.145 56.311 56.100 0.111 0.000 0.882 365 R CB 1.735 32.140 30.300 0.174 0.000 1.143 365 R HN 0.725 nan 8.270 nan 0.000 0.452 366 G N 2.597 111.135 108.800 -0.437 0.000 2.622 366 G HA2 -0.388 3.572 3.960 -0.001 0.000 0.307 366 G HA3 -0.388 3.572 3.960 -0.001 0.000 0.307 366 G C 0.215 174.914 174.900 -0.336 0.000 1.226 366 G CA 0.322 44.816 45.100 -1.010 0.000 0.997 366 G HN 0.660 nan 8.290 nan 0.000 0.551 367 N N 2.177 120.778 118.700 -0.164 0.000 2.295 367 N HA 0.180 4.919 4.740 -0.001 0.000 0.221 367 N C -0.307 175.273 175.510 0.117 0.000 1.129 367 N CA 0.553 53.639 53.050 0.060 0.000 0.836 367 N CB 0.416 38.957 38.487 0.091 0.000 1.040 367 N HN 0.554 nan 8.380 nan 0.000 0.494 368 D N 1.002 121.437 120.400 0.059 0.000 2.359 368 D HA 0.154 4.793 4.640 -0.001 0.000 0.230 368 D C -0.672 175.676 176.300 0.080 0.000 1.118 368 D CA -0.340 53.669 54.000 0.015 0.000 0.844 368 D CB 0.061 40.873 40.800 0.020 0.000 1.059 368 D HN 0.210 nan 8.370 nan 0.000 0.493 369 Y N -0.016 120.267 120.300 -0.028 0.000 2.670 369 Y HA 0.743 5.292 4.550 -0.001 0.000 0.334 369 Y C -1.302 174.582 175.900 -0.026 0.000 1.185 369 Y CA -1.206 56.869 58.100 -0.043 0.000 1.053 369 Y CB 0.940 39.365 38.460 -0.060 0.000 1.298 369 Y HN 0.101 nan 8.280 nan 0.000 0.459 370 S N 1.263 117.031 115.700 0.114 0.000 2.548 370 S HA 0.627 5.096 4.470 -0.001 0.000 0.286 370 S C -0.994 173.698 174.600 0.154 0.000 1.098 370 S CA -0.819 57.396 58.200 0.025 0.000 0.930 370 S CB 1.392 64.589 63.200 -0.006 0.000 1.070 370 S HN 0.602 nan 8.310 nan 0.000 0.480 371 I N 2.956 123.589 120.570 0.105 0.000 2.371 371 I HA 0.230 4.399 4.170 -0.001 0.000 0.290 371 I C 0.470 176.612 176.117 0.041 0.000 1.028 371 I CA -0.170 61.190 61.300 0.100 0.000 1.345 371 I CB 0.753 38.800 38.000 0.078 0.000 1.407 371 I HN 0.594 nan 8.210 nan 0.000 0.501 372 L N 4.717 125.961 121.223 0.035 0.000 2.537 372 L HA 0.290 4.629 4.340 -0.001 0.000 0.224 372 L C 0.313 177.188 176.870 0.009 0.000 1.065 372 L CA 0.341 55.192 54.840 0.018 0.000 0.860 372 L CB 0.007 42.078 42.059 0.019 0.000 1.086 372 L HN 0.619 nan 8.230 nan 0.000 0.482 373 N N -1.080 117.625 118.700 0.009 0.000 2.745 373 N HA 0.330 5.070 4.740 -0.001 0.000 0.256 373 N C -1.547 173.962 175.510 -0.001 0.000 1.268 373 N CA -0.153 52.899 53.050 0.002 0.000 0.887 373 N CB 2.274 40.766 38.487 0.009 0.000 1.575 373 N HN -0.278 nan 8.380 nan 0.000 0.496 374 T N 0.657 115.204 114.554 -0.011 0.000 3.011 374 T HA 0.552 4.902 4.350 -0.001 0.000 0.303 374 T C -0.944 173.753 174.700 -0.005 0.000 0.997 374 T CA -0.560 61.530 62.100 -0.016 0.000 1.007 374 T CB 0.759 69.595 68.868 -0.054 0.000 1.017 374 T HN 0.450 nan 8.240 nan 0.000 0.443 375 V N 0.059 119.978 119.914 0.008 0.000 2.876 375 V HA 1.039 5.158 4.120 -0.001 0.000 0.312 375 V C -0.578 175.524 176.094 0.013 0.000 1.085 375 V CA -0.770 61.540 62.300 0.016 0.000 0.945 375 V CB 2.061 33.897 31.823 0.022 0.000 1.017 375 V HN 0.906 nan 8.190 nan 0.000 0.428 376 S N 1.411 117.118 115.700 0.012 0.000 2.583 376 S HA 0.296 4.766 4.470 -0.001 0.000 0.294 376 S C 0.320 174.921 174.600 0.001 0.000 1.121 376 S CA 0.133 58.334 58.200 0.002 0.000 0.910 376 S CB 1.745 64.929 63.200 -0.026 0.000 1.102 376 S HN 1.231 nan 8.310 nan 0.000 0.451 377 E N 2.813 123.015 120.200 0.002 0.000 2.409 377 E HA -0.050 4.300 4.350 -0.001 0.000 0.198 377 E C 0.437 177.030 176.600 -0.012 0.000 1.024 377 E CA 0.736 57.136 56.400 -0.000 0.000 0.861 377 E CB -0.206 29.496 29.700 0.004 0.000 0.788 377 E HN 0.454 nan 8.360 nan 0.000 0.521 378 N N 0.636 119.320 118.700 -0.027 0.000 2.230 378 N HA 0.170 4.909 4.740 -0.001 0.000 0.202 378 N C -0.071 175.401 175.510 -0.063 0.000 1.119 378 N CA -0.010 53.009 53.050 -0.052 0.000 0.851 378 N CB 0.365 38.804 38.487 -0.081 0.000 0.990 378 N HN 0.176 nan 8.380 nan 0.000 0.497 379 L N 1.087 122.290 121.223 -0.033 0.000 2.525 379 L HA -0.009 4.331 4.340 -0.001 0.000 0.278 379 L C 1.627 178.494 176.870 -0.004 0.000 1.218 379 L CA 0.365 55.199 54.840 -0.010 0.000 0.878 379 L CB 0.483 42.571 42.059 0.049 0.000 1.127 379 L HN 0.180 nan 8.230 nan 0.000 0.492 380 T N -1.068 113.488 114.554 0.003 0.000 3.040 380 T HA 0.004 4.354 4.350 -0.001 0.000 0.250 380 T C 0.189 174.903 174.700 0.022 0.000 1.058 380 T CA -0.152 61.949 62.100 0.001 0.000 0.988 380 T CB -0.156 68.707 68.868 -0.008 0.000 0.993 380 T HN 0.364 nan 8.240 nan 0.000 0.519 381 Y N 2.848 123.131 120.300 -0.029 0.000 2.377 381 Y HA 0.487 5.037 4.550 -0.001 0.000 0.330 381 Y C -0.220 175.672 175.900 -0.012 0.000 1.108 381 Y CA -0.618 57.473 58.100 -0.015 0.000 1.308 381 Y CB 0.510 38.959 38.460 -0.019 0.000 1.216 381 Y HN -0.007 nan 8.280 nan 0.000 0.518 382 K N 8.044 127.998 120.400 -0.744 0.000 2.482 382 K HA 0.240 4.560 4.320 -0.001 0.000 0.251 382 K C -2.209 174.002 176.600 -0.649 0.000 0.936 382 K CA -1.865 54.147 56.287 -0.459 0.000 0.791 382 K CB 2.213 34.582 32.500 -0.219 0.000 1.213 382 K HN 0.343 nan 8.250 nan 0.000 0.428 383 P HA -0.257 nan 4.420 nan 0.000 0.218 383 P C 0.784 178.000 177.300 -0.141 0.000 1.148 383 P CA 1.434 64.438 63.100 -0.159 0.000 0.822 383 P CB 0.326 32.046 31.700 0.033 0.000 0.784 384 E N 0.602 120.725 120.200 -0.129 0.000 2.285 384 E HA -0.126 4.223 4.350 -0.001 0.000 0.194 384 E C 1.977 178.508 176.600 -0.115 0.000 0.997 384 E CA 0.449 56.790 56.400 -0.098 0.000 0.845 384 E CB -0.548 29.106 29.700 -0.076 0.000 0.782 384 E HN 0.232 nan 8.360 nan 0.000 0.491 385 R N 0.378 120.787 120.500 -0.153 0.000 2.081 385 R HA 0.050 4.389 4.340 -0.001 0.000 0.235 385 R C 1.856 178.105 176.300 -0.084 0.000 1.131 385 R CA 1.351 57.380 56.100 -0.119 0.000 0.960 385 R CB -0.058 30.163 30.300 -0.131 0.000 0.856 385 R HN 0.210 nan 8.270 nan 0.000 0.436 386 L N 0.076 121.253 121.223 -0.076 0.000 3.014 386 L HA 0.171 4.510 4.340 -0.001 0.000 0.263 386 L C 0.420 177.278 176.870 -0.021 0.000 1.207 386 L CA -0.340 54.492 54.840 -0.014 0.000 1.017 386 L CB 1.146 43.229 42.059 0.040 0.000 1.360 386 L HN -0.009 nan 8.230 nan 0.000 0.560 387 T N 0.484 115.010 114.554 -0.047 0.000 2.919 387 T HA 0.109 4.459 4.350 -0.001 0.000 0.302 387 T C 1.203 175.881 174.700 -0.037 0.000 1.031 387 T CA -0.105 61.977 62.100 -0.029 0.000 1.127 387 T CB 0.678 69.527 68.868 -0.032 0.000 0.952 387 T HN 0.061 nan 8.240 nan 0.000 0.540 388 M N 2.696 122.285 119.600 -0.019 0.000 2.495 388 M HA 0.242 4.722 4.480 -0.001 0.000 0.237 388 M C 0.783 177.068 176.300 -0.025 0.000 1.131 388 M CA 0.371 55.658 55.300 -0.022 0.000 1.032 388 M CB -0.646 31.951 32.600 -0.005 0.000 1.513 388 M HN 0.673 nan 8.290 nan 0.000 0.488 389 E N 0.780 120.966 120.200 -0.023 0.000 2.369 389 E HA 0.374 4.723 4.350 -0.001 0.000 0.255 389 E C 1.182 177.764 176.600 -0.031 0.000 1.172 389 E CA 0.394 56.782 56.400 -0.021 0.000 0.932 389 E CB 0.590 30.282 29.700 -0.015 0.000 1.040 389 E HN 0.202 nan 8.360 nan 0.000 0.454 390 K N -0.203 120.181 120.400 -0.026 0.000 2.331 390 K HA -0.275 4.044 4.320 -0.001 0.000 0.159 390 K C 0.787 177.365 176.600 -0.038 0.000 0.830 390 K CA 2.069 58.339 56.287 -0.030 0.000 0.383 390 K CB -2.283 nan 32.500 nan 0.000 0.742 390 K HN 1.098 nan 8.250 nan 0.000 0.782 391 G N -1.968 106.802 108.800 -0.050 0.000 2.539 391 G HA2 0.614 4.574 3.960 -0.001 0.000 0.138 391 G HA3 0.614 4.574 3.960 -0.001 0.000 0.138 391 G C 0.272 175.124 174.900 -0.080 0.000 1.148 391 G CA 1.486 46.548 45.100 -0.063 0.000 1.057 391 G HN 2.561 nan 8.290 nan 0.000 0.511 392 D N -1.656 118.696 120.400 -0.079 0.000 3.845 392 D HA 0.390 5.029 4.640 -0.001 0.000 0.227 392 D C 0.107 176.331 176.300 -0.126 0.000 1.092 392 D CA 1.868 55.816 54.000 -0.086 0.000 1.148 392 D CB -1.481 39.281 40.800 -0.065 0.000 0.803 392 D HN 1.812 nan 8.370 nan 0.000 0.395 393 S N 0.437 116.037 115.700 -0.168 0.000 2.542 393 S HA 0.656 5.125 4.470 -0.001 0.000 0.293 393 S C 1.202 175.664 174.600 -0.229 0.000 1.089 393 S CA 0.131 58.166 58.200 -0.275 0.000 0.961 393 S CB 2.078 65.005 63.200 -0.456 0.000 1.062 393 S HN 1.098 nan 8.310 nan 0.000 0.483 394 V N 3.289 123.078 119.914 -0.209 0.000 2.626 394 V HA 0.091 4.211 4.120 -0.001 0.000 0.252 394 V C 0.456 176.570 176.094 0.033 0.000 1.067 394 V CA 1.523 63.795 62.300 -0.048 0.000 1.081 394 V CB -1.211 30.642 31.823 0.050 0.000 0.686 394 V HN 0.724 nan 8.190 nan 0.000 0.468 395 F N -0.902 119.040 119.950 -0.013 0.000 2.577 395 F HA 0.809 5.336 4.527 -0.001 0.000 0.318 395 F C -0.049 175.746 175.800 -0.009 0.000 1.065 395 F CA -1.148 56.846 58.000 -0.010 0.000 0.929 395 F CB 1.136 40.130 39.000 -0.009 0.000 1.237 395 F HN -0.130 nan 8.300 nan 0.000 0.468 396 S N 0.495 116.296 115.700 0.169 0.000 2.718 396 S HA 0.610 5.079 4.470 -0.001 0.000 0.300 396 S C -2.358 172.340 174.600 0.163 0.000 1.117 396 S CA -1.502 56.742 58.200 0.074 0.000 1.002 396 S CB 1.838 65.064 63.200 0.044 0.000 1.092 396 S HN 0.486 nan 8.310 nan 0.000 0.542 397 P HA -0.056 nan 4.420 nan 0.000 0.215 397 P C 0.672 178.023 177.300 0.085 0.000 1.153 397 P CA 1.160 64.318 63.100 0.097 0.000 0.853 397 P CB -0.035 31.695 31.700 0.050 0.000 0.788 398 D N -0.830 119.608 120.400 0.063 0.000 2.144 398 D HA -0.146 4.493 4.640 -0.001 0.000 0.199 398 D C 1.506 177.839 176.300 0.055 0.000 0.984 398 D CA 1.045 55.074 54.000 0.048 0.000 0.834 398 D CB -0.616 40.205 40.800 0.035 0.000 0.955 398 D HN 0.169 nan 8.370 nan 0.000 0.465 399 D N 0.208 120.658 120.400 0.084 0.000 2.117 399 D HA -0.146 4.493 4.640 -0.001 0.000 0.197 399 D C 2.130 178.455 176.300 0.042 0.000 0.987 399 D CA 0.726 54.772 54.000 0.077 0.000 0.829 399 D CB -0.063 40.819 40.800 0.136 0.000 0.961 399 D HN 0.054 nan 8.370 nan 0.000 0.460 400 R N 0.655 121.196 120.500 0.068 0.000 2.092 400 R HA -0.057 4.282 4.340 -0.001 0.000 0.231 400 R C 2.121 178.421 176.300 0.000 0.000 1.119 400 R CA 0.572 56.673 56.100 0.002 0.000 0.970 400 R CB -0.466 29.861 30.300 0.045 0.000 0.864 400 R HN 0.088 nan 8.270 nan 0.000 0.440 401 I N -0.055 120.528 120.570 0.021 0.000 2.286 401 I HA -0.124 4.045 4.170 -0.001 0.000 0.248 401 I C 2.152 178.271 176.117 0.002 0.000 1.115 401 I CA 1.782 63.090 61.300 0.012 0.000 1.392 401 I CB -1.642 36.369 38.000 0.018 0.000 1.065 401 I HN 0.383 nan 8.210 nan 0.000 0.418 402 G N -0.022 108.780 108.800 0.003 0.000 2.402 402 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.216 402 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.216 402 G C 1.543 176.434 174.900 -0.014 0.000 1.162 402 G CA 0.439 45.537 45.100 -0.003 0.000 0.777 402 G HN 0.391 nan 8.290 nan 0.000 0.539 403 Q N 0.138 119.922 119.800 -0.027 0.000 2.124 403 Q HA -0.035 4.304 4.340 -0.001 0.000 0.202 403 Q C 2.607 178.586 176.000 -0.035 0.000 0.977 403 Q CA 0.969 56.747 55.803 -0.042 0.000 0.850 403 Q CB -0.238 28.453 28.738 -0.077 0.000 0.901 403 Q HN 0.529 nan 8.270 nan 0.000 0.429 404 L N 0.027 121.233 121.223 -0.028 0.000 2.056 404 L HA -0.152 4.187 4.340 -0.001 0.000 0.207 404 L C 2.473 179.334 176.870 -0.015 0.000 1.078 404 L CA 1.615 56.442 54.840 -0.021 0.000 0.749 404 L CB -0.682 41.369 42.059 -0.013 0.000 0.901 404 L HN 0.175 nan 8.230 nan 0.000 0.433 405 T N -0.399 114.149 114.554 -0.011 0.000 2.833 405 T HA -0.135 4.214 4.350 -0.001 0.000 0.269 405 T C 1.865 176.558 174.700 -0.010 0.000 1.054 405 T CA 0.988 63.083 62.100 -0.008 0.000 1.135 405 T CB -0.093 68.772 68.868 -0.004 0.000 0.869 405 T HN 0.132 nan 8.240 nan 0.000 0.466 406 M N 0.907 120.499 119.600 -0.014 0.000 2.549 406 M HA 0.077 4.556 4.480 -0.001 0.000 0.260 406 M C 1.793 178.084 176.300 -0.015 0.000 1.076 406 M CA 0.916 56.208 55.300 -0.014 0.000 1.090 406 M CB -0.807 31.782 32.600 -0.018 0.000 1.418 406 M HN 0.097 nan 8.290 nan 0.000 0.486 407 R N -0.050 120.441 120.500 -0.016 0.000 2.276 407 R HA 0.061 4.400 4.340 -0.001 0.000 0.196 407 R C 1.386 177.678 176.300 -0.014 0.000 0.961 407 R CA 0.264 56.354 56.100 -0.017 0.000 1.024 407 R CB -0.626 29.663 30.300 -0.018 0.000 0.940 407 R HN 0.391 nan 8.270 nan 0.000 0.480 408 N N 1.462 120.155 118.700 -0.012 0.000 2.061 408 N HA -0.153 4.586 4.740 -0.001 0.000 0.193 408 N C 1.889 177.393 175.510 -0.010 0.000 1.030 408 N CA 1.163 54.208 53.050 -0.010 0.000 0.856 408 N CB -0.365 38.119 38.487 -0.006 0.000 1.023 408 N HN 0.192 nan 8.380 nan 0.000 0.424 409 L N 0.201 121.418 121.223 -0.010 0.000 2.046 409 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 409 L C 1.973 178.835 176.870 -0.014 0.000 1.077 409 L CA 1.339 56.173 54.840 -0.010 0.000 0.747 409 L CB -0.411 41.643 42.059 -0.008 0.000 0.896 409 L HN 0.128 nan 8.230 nan 0.000 0.432 410 D N 0.175 120.565 120.400 -0.015 0.000 2.183 410 D HA -0.145 4.495 4.640 -0.001 0.000 0.203 410 D C 2.195 178.480 176.300 -0.024 0.000 0.969 410 D CA 0.854 54.843 54.000 -0.018 0.000 0.842 410 D CB 0.103 40.893 40.800 -0.016 0.000 0.957 410 D HN 0.235 nan 8.370 nan 0.000 0.484 411 I N -0.052 120.504 120.570 -0.024 0.000 2.226 411 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 411 I C 2.218 178.310 176.117 -0.043 0.000 1.100 411 I CA 1.106 62.386 61.300 -0.032 0.000 1.374 411 I CB -0.434 37.551 38.000 -0.026 0.000 1.057 411 I HN 0.065 nan 8.210 nan 0.000 0.413 412 T N 0.250 114.786 114.554 -0.030 0.000 2.684 412 T HA -0.191 4.159 4.350 -0.001 0.000 0.267 412 T C 1.490 176.165 174.700 -0.043 0.000 1.036 412 T CA 1.669 63.752 62.100 -0.028 0.000 1.148 412 T CB -0.322 68.541 68.868 -0.007 0.000 0.863 412 T HN 0.319 nan 8.240 nan 0.000 0.436 413 D N 0.764 121.142 120.400 -0.038 0.000 2.117 413 D HA -0.066 4.573 4.640 -0.001 0.000 0.197 413 D C 2.297 178.554 176.300 -0.072 0.000 0.987 413 D CA 1.189 55.162 54.000 -0.045 0.000 0.829 413 D CB -0.632 40.149 40.800 -0.032 0.000 0.961 413 D HN 0.315 nan 8.370 nan 0.000 0.460 414 T N 0.347 114.860 114.554 -0.069 0.000 2.821 414 T HA -0.119 4.230 4.350 -0.001 0.000 0.267 414 T C 1.911 176.520 174.700 -0.151 0.000 1.046 414 T CA 0.772 62.826 62.100 -0.078 0.000 1.139 414 T CB 0.094 68.933 68.868 -0.048 0.000 0.871 414 T HN 0.121 nan 8.240 nan 0.000 0.454 415 R N 0.803 121.186 120.500 -0.196 0.000 2.092 415 R HA -0.070 4.270 4.340 -0.001 0.000 0.231 415 R C 2.170 178.118 176.300 -0.586 0.000 1.119 415 R CA 1.095 56.960 56.100 -0.392 0.000 0.970 415 R CB 0.024 30.135 30.300 -0.316 0.000 0.864 415 R HN 0.240 nan 8.270 nan 0.000 0.440 416 E N 0.638 120.681 120.200 -0.263 0.000 2.106 416 E HA -0.147 4.202 4.350 -0.001 0.000 0.192 416 E C 1.809 178.320 176.600 -0.148 0.000 0.984 416 E CA 0.874 57.218 56.400 -0.092 0.000 0.806 416 E CB 0.049 29.748 29.700 -0.002 0.000 0.750 416 E HN 0.225 nan 8.360 nan 0.000 0.458 417 K N 0.678 120.949 120.400 -0.215 0.000 2.097 417 K HA -0.046 4.273 4.320 -0.001 0.000 0.206 417 K C 2.387 178.789 176.600 -0.331 0.000 1.049 417 K CA 0.489 56.561 56.287 -0.358 0.000 0.933 417 K CB -0.443 31.887 32.500 -0.282 0.000 0.717 417 K HN 0.192 nan 8.250 nan 0.000 0.442 418 L N -0.113 120.997 121.223 -0.189 0.000 2.046 418 L HA -0.179 4.161 4.340 -0.001 0.000 0.208 418 L C 2.375 179.245 176.870 0.001 0.000 1.077 418 L CA 1.108 55.911 54.840 -0.063 0.000 0.747 418 L CB -0.499 41.447 42.059 -0.188 0.000 0.896 418 L HN -0.000 nan 8.230 nan 0.000 0.432 419 F N 0.232 120.170 119.950 -0.020 0.000 2.134 419 F HA -0.083 4.444 4.527 -0.001 0.000 0.299 419 F C 2.529 178.305 175.800 -0.040 0.000 1.097 419 F CA 1.029 59.017 58.000 -0.020 0.000 1.264 419 F CB -1.633 37.349 39.000 -0.029 0.000 1.001 419 F HN 0.003 nan 8.300 nan 0.000 0.479 420 G N -1.472 107.364 108.800 0.060 0.000 2.422 420 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.218 420 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.218 420 G C 1.589 176.471 174.900 -0.030 0.000 1.146 420 G CA 0.572 45.635 45.100 -0.061 0.000 0.769 420 G HN 0.398 nan 8.290 nan 0.000 0.547 421 Y N 0.822 121.151 120.300 0.049 0.000 2.314 421 Y HA 0.085 4.635 4.550 -0.001 0.000 0.293 421 Y C 3.125 179.049 175.900 0.041 0.000 1.129 421 Y CA 0.283 58.402 58.100 0.032 0.000 1.201 421 Y CB 0.094 38.562 38.460 0.012 0.000 0.999 421 Y HN 0.283 nan 8.280 nan 0.000 0.541 422 A N 0.388 123.334 122.820 0.209 0.000 1.929 422 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 422 A C 2.099 179.749 177.584 0.110 0.000 1.176 422 A CA 1.294 53.421 52.037 0.149 0.000 0.628 422 A CB -0.358 18.738 19.000 0.160 0.000 0.816 422 A HN 0.297 nan 8.150 nan 0.000 0.444 423 K N -0.436 120.025 120.400 0.102 0.000 2.097 423 K HA -0.102 4.218 4.320 -0.001 0.000 0.206 423 K C 1.634 178.271 176.600 0.062 0.000 1.049 423 K CA 1.692 58.017 56.287 0.064 0.000 0.933 423 K CB -0.243 32.285 32.500 0.046 0.000 0.717 423 K HN 0.693 nan 8.250 nan 0.000 0.442 424 T N -2.932 111.674 114.554 0.086 0.000 3.188 424 T HA 0.214 4.563 4.350 -0.001 0.000 0.250 424 T C 1.138 175.886 174.700 0.079 0.000 1.077 424 T CA 0.368 62.517 62.100 0.082 0.000 0.967 424 T CB 0.522 69.451 68.868 0.102 0.000 1.006 424 T HN 0.337 nan 8.240 nan 0.000 0.552 425 G N 1.146 109.992 108.800 0.076 0.000 2.179 425 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.260 425 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.260 425 G C 0.709 175.638 174.900 0.048 0.000 0.977 425 G CA 0.237 45.370 45.100 0.056 0.000 0.641 425 G HN 0.445 nan 8.290 nan 0.000 0.533 426 L N -0.486 120.777 121.223 0.066 0.000 2.240 426 L HA 0.383 4.722 4.340 -0.001 0.000 0.211 426 L C 1.566 178.439 176.870 0.006 0.000 1.106 426 L CA 1.272 56.120 54.840 0.014 0.000 0.793 426 L CB -0.820 41.214 42.059 -0.042 0.000 0.927 426 L HN 0.365 nan 8.230 nan 0.000 0.446 427 L N -1.744 119.512 121.223 0.056 0.000 2.362 427 L HA 0.304 4.643 4.340 -0.001 0.000 0.271 427 L C 1.239 178.142 176.870 0.054 0.000 1.002 427 L CA -0.284 54.586 54.840 0.050 0.000 0.818 427 L CB 2.094 44.204 42.059 0.086 0.000 1.298 427 L HN -0.194 nan 8.230 nan 0.000 0.420 428 S N 0.179 115.902 115.700 0.038 0.000 2.356 428 S HA 0.005 4.474 4.470 -0.001 0.000 0.219 428 S C 0.559 175.187 174.600 0.046 0.000 1.036 428 S CA 0.568 58.790 58.200 0.036 0.000 0.965 428 S CB 0.146 63.360 63.200 0.023 0.000 0.864 428 S HN 0.770 nan 8.310 nan 0.000 0.471 429 S N 1.238 116.967 115.700 0.048 0.000 2.526 429 S HA 0.700 5.169 4.470 -0.001 0.000 0.293 429 S C -0.069 174.574 174.600 0.071 0.000 1.092 429 S CA -0.751 57.484 58.200 0.059 0.000 0.980 429 S CB 2.108 65.334 63.200 0.044 0.000 1.048 429 S HN 0.353 nan 8.310 nan 0.000 0.483 430 S N 2.050 117.812 115.700 0.103 0.000 2.397 430 S HA 0.683 5.153 4.470 -0.001 0.000 0.261 430 S C 1.405 176.043 174.600 0.063 0.000 1.187 430 S CA -0.260 58.001 58.200 0.101 0.000 1.023 430 S CB -0.486 62.831 63.200 0.194 0.000 1.103 430 S HN 1.389 nan 8.310 nan 0.000 0.474 431 A N -0.133 122.702 122.820 0.025 0.000 2.169 431 A HA 0.499 4.819 4.320 -0.001 0.000 0.212 431 A C 2.169 179.785 177.584 0.054 0.000 1.153 431 A CA 0.940 52.981 52.037 0.006 0.000 0.756 431 A CB -1.493 17.466 19.000 -0.069 0.000 0.813 431 A HN 1.059 nan 8.150 nan 0.000 0.471 432 A N -0.366 122.531 122.820 0.129 0.000 1.858 432 A HA -0.134 4.185 4.320 -0.001 0.000 0.216 432 A C 2.413 180.045 177.584 0.080 0.000 1.190 432 A CA 2.083 54.203 52.037 0.139 0.000 0.617 432 A CB -0.825 18.292 19.000 0.195 0.000 0.827 432 A HN 0.573 nan 8.150 nan 0.000 0.443 433 S N -2.423 113.318 115.700 0.068 0.000 2.527 433 S HA 0.392 4.862 4.470 -0.001 0.000 0.222 433 S C 0.978 175.599 174.600 0.034 0.000 0.985 433 S CA 1.455 59.682 58.200 0.045 0.000 0.921 433 S CB -0.220 63.004 63.200 0.041 0.000 0.772 433 S HN 1.502 nan 8.310 nan 0.000 0.529 434 G N -0.027 108.793 108.800 0.033 0.000 2.272 434 G HA2 0.009 3.968 3.960 -0.001 0.000 0.068 434 G HA3 0.009 3.968 3.960 -0.001 0.000 0.068 434 G C -1.022 173.889 174.900 0.017 0.000 1.073 434 G CA -0.229 44.884 45.100 0.022 0.000 1.154 434 G HN 0.353 nan 8.290 nan 0.000 0.429 435 V N 3.689 123.611 119.914 0.013 0.000 2.470 435 V HA 0.394 4.514 4.120 -0.001 0.000 0.276 435 V C -1.846 174.255 176.094 0.012 0.000 1.040 435 V CA -0.654 61.651 62.300 0.009 0.000 1.008 435 V CB 1.089 32.916 31.823 0.005 0.000 0.990 435 V HN 0.420 nan 8.190 nan 0.000 0.477 436 P HA 0.069 nan 4.420 nan 0.000 0.265 436 P C -0.620 176.685 177.300 0.009 0.000 1.193 436 P CA 0.111 63.220 63.100 0.015 0.000 0.765 436 P CB 0.331 32.037 31.700 0.009 0.000 0.823 437 Q N 2.021 121.830 119.800 0.014 0.000 2.368 437 Q HA 0.296 4.635 4.340 -0.001 0.000 0.263 437 Q C -0.608 175.392 176.000 0.000 0.000 1.009 437 Q CA -0.745 55.062 55.803 0.006 0.000 0.818 437 Q CB 1.424 30.169 28.738 0.011 0.000 1.239 437 Q HN 0.187 nan 8.270 nan 0.000 0.464 438 V N 2.711 122.616 119.914 -0.014 0.000 2.555 438 V HA 0.021 4.140 4.120 -0.001 0.000 0.286 438 V C 0.833 176.915 176.094 -0.021 0.000 1.044 438 V CA -0.121 62.162 62.300 -0.029 0.000 1.026 438 V CB 0.683 32.478 31.823 -0.046 0.000 0.981 438 V HN 0.567 nan 8.190 nan 0.000 0.480 439 E N 5.194 125.382 120.200 -0.020 0.000 1.861 439 E HA 0.211 4.560 4.350 -0.001 0.000 0.263 439 E C -0.445 176.144 176.600 -0.019 0.000 1.137 439 E CA -0.076 56.317 56.400 -0.012 0.000 0.944 439 E CB 0.347 30.046 29.700 -0.003 0.000 1.092 439 E HN 0.870 nan 8.360 nan 0.000 0.420 440 N N -0.007 118.682 118.700 -0.018 0.000 2.853 440 N HA 0.098 4.838 4.740 -0.001 0.000 0.258 440 N C 0.772 176.273 175.510 -0.014 0.000 1.444 440 N CA -0.830 52.209 53.050 -0.019 0.000 0.837 440 N CB 0.403 38.874 38.487 -0.026 0.000 1.489 440 N HN 0.182 nan 8.380 nan 0.000 0.529 441 L N -2.743 118.472 121.223 -0.013 0.000 2.127 441 L HA 0.138 4.477 4.340 -0.001 0.000 0.211 441 L C 0.746 177.609 176.870 -0.011 0.000 1.089 441 L CA 1.507 56.341 54.840 -0.011 0.000 0.757 441 L CB -0.386 41.666 42.059 -0.011 0.000 0.899 441 L HN 0.428 nan 8.230 nan 0.000 0.434 442 E N 0.747 120.939 120.200 -0.013 0.000 2.511 442 E HA -0.017 4.332 4.350 -0.001 0.000 0.196 442 E C 0.185 176.778 176.600 -0.011 0.000 1.066 442 E CA 0.134 56.527 56.400 -0.012 0.000 0.871 442 E CB -0.540 29.151 29.700 -0.015 0.000 0.863 442 E HN 0.520 nan 8.360 nan 0.000 0.520 443 N N 2.544 121.238 118.700 -0.011 0.000 2.482 443 N HA -0.004 4.736 4.740 -0.001 0.000 0.242 443 N C -0.255 175.252 175.510 -0.006 0.000 1.100 443 N CA 0.058 53.103 53.050 -0.008 0.000 0.946 443 N CB 0.342 38.824 38.487 -0.008 0.000 1.227 443 N HN -0.174 nan 8.380 nan 0.000 0.508 444 K N 0.000 120.397 120.400 -0.005 0.000 2.780 444 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 444 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 444 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 444 K HN 0.000 nan 8.250 nan 0.000 0.543