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 4mbp_1_A DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDEA LKDAQTRITK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.577 176.600 -0.038 0.000 0.988 1 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 1 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 2 I N 0.852 121.398 120.570 -0.041 0.000 2.237 2 I HA -0.515 3.655 4.170 0.000 0.000 0.245 2 I C 1.981 178.078 176.117 -0.034 0.000 1.013 2 I CA 2.666 63.943 61.300 -0.040 0.000 1.298 2 I CB 0.057 38.038 38.000 -0.032 0.000 0.995 2 I HN 0.830 nan 8.210 nan 0.000 0.422 3 E N 0.518 120.703 120.200 -0.026 0.000 3.317 3 E HA -0.402 3.949 4.350 0.000 0.000 0.436 3 E C 0.510 177.100 176.600 -0.017 0.000 1.571 3 E CA 2.325 58.713 56.400 -0.019 0.000 1.219 3 E CB -0.492 29.197 29.700 -0.019 0.000 1.424 3 E HN 0.567 nan 8.360 nan 0.000 0.457 4 E N -1.655 118.535 120.200 -0.017 0.000 6.645 4 E HA 0.265 4.615 4.350 0.000 0.000 0.511 4 E C 0.241 176.837 176.600 -0.006 0.000 0.612 4 E CA 2.030 58.423 56.400 -0.012 0.000 2.555 4 E CB -1.132 28.562 29.700 -0.010 0.000 0.845 4 E HN 1.541 nan 8.360 nan 0.000 0.262 5 G N 3.124 111.924 108.800 -0.000 0.000 2.217 5 G HA2 -0.252 3.708 3.960 0.000 0.000 0.246 5 G HA3 -0.252 3.708 3.960 0.000 0.000 0.246 5 G C 0.009 174.915 174.900 0.010 0.000 0.990 5 G CA 0.710 45.814 45.100 0.006 0.000 0.627 5 G HN 0.867 nan 8.290 nan 0.000 0.522 6 K N -0.112 120.288 120.400 0.000 0.000 2.352 6 K HA 0.865 5.186 4.320 0.000 0.000 0.240 6 K C -0.819 175.763 176.600 -0.030 0.000 1.017 6 K CA -1.154 55.130 56.287 -0.005 0.000 0.851 6 K CB 2.194 34.688 32.500 -0.009 0.000 1.261 6 K HN 0.173 nan 8.250 nan 0.000 0.451 7 L N 1.516 122.702 121.223 -0.062 0.000 2.341 7 L HA 0.451 4.791 4.340 0.000 0.000 0.278 7 L C -0.953 175.848 176.870 -0.114 0.000 1.005 7 L CA -1.323 53.440 54.840 -0.129 0.000 0.818 7 L CB 2.106 44.005 42.059 -0.267 0.000 1.259 7 L HN 0.363 nan 8.230 nan 0.000 0.418 8 V N 4.840 124.696 119.914 -0.096 0.000 2.448 8 V HA 0.480 4.601 4.120 0.000 0.000 0.295 8 V C -0.035 176.032 176.094 -0.045 0.000 1.025 8 V CA -0.346 61.926 62.300 -0.046 0.000 0.859 8 V CB 2.114 33.926 31.823 -0.018 0.000 0.988 8 V HN 0.501 nan 8.190 nan 0.000 0.431 9 I N 3.924 124.520 120.570 0.044 0.000 2.433 9 I HA 0.437 4.607 4.170 0.000 0.000 0.292 9 I C -1.019 175.311 176.117 0.355 0.000 1.001 9 I CA -0.439 60.944 61.300 0.138 0.000 1.119 9 I CB 1.845 39.914 38.000 0.116 0.000 1.289 9 I HN 0.496 nan 8.210 nan 0.000 0.438 10 W N 7.243 128.601 121.300 0.097 0.000 2.469 10 W HA 0.701 5.361 4.660 0.001 0.000 0.320 10 W C -0.274 176.339 176.519 0.155 0.000 1.086 10 W CA -1.023 56.372 57.345 0.085 0.000 1.211 10 W CB 1.211 30.707 29.460 0.060 0.000 1.298 10 W HN 0.235 nan 8.180 nan 0.000 0.525 11 I N 2.784 123.513 120.570 0.266 0.000 2.913 11 I HA 0.298 4.468 4.170 0.000 0.000 0.302 11 I C -0.427 175.757 176.117 0.113 0.000 1.246 11 I CA -0.829 60.566 61.300 0.159 0.000 1.010 11 I CB 1.838 39.764 38.000 -0.123 0.000 1.259 11 I HN 0.286 nan 8.210 nan 0.000 0.434 12 N N 3.224 121.982 118.700 0.096 0.000 2.453 12 N HA 0.226 4.966 4.740 0.000 0.000 0.253 12 N C 1.038 176.529 175.510 -0.032 0.000 1.252 12 N CA 1.141 54.216 53.050 0.041 0.000 0.917 12 N CB 1.519 39.947 38.487 -0.099 0.000 1.117 12 N HN 0.742 nan 8.380 nan 0.000 0.442 13 G N 0.767 109.544 108.800 -0.039 0.000 2.471 13 G HA2 -0.241 3.719 3.960 0.000 0.000 0.219 13 G HA3 -0.241 3.719 3.960 0.000 0.000 0.219 13 G C 0.755 175.654 174.900 -0.001 0.000 1.125 13 G CA 0.953 46.011 45.100 -0.071 0.000 0.775 13 G HN 0.834 nan 8.290 nan 0.000 0.548 14 D N -0.125 120.180 120.400 -0.157 0.000 2.347 14 D HA 0.028 4.668 4.640 0.000 0.000 0.215 14 D C 1.031 177.244 176.300 -0.145 0.000 0.976 14 D CA 0.425 54.301 54.000 -0.208 0.000 0.884 14 D CB 0.148 40.643 40.800 -0.508 0.000 0.915 14 D HN 0.051 nan 8.370 nan 0.000 0.526 15 K N 0.182 120.510 120.400 -0.119 0.000 2.177 15 K HA 0.504 4.824 4.320 0.000 0.000 0.238 15 K C 0.966 177.507 176.600 -0.098 0.000 1.015 15 K CA -0.650 55.579 56.287 -0.096 0.000 0.922 15 K CB 0.547 32.964 32.500 -0.138 0.000 1.127 15 K HN 0.030 nan 8.250 nan 0.000 0.469 16 G N 1.763 110.498 108.800 -0.109 0.000 3.197 16 G HA2 0.044 4.004 3.960 0.000 0.000 0.257 16 G HA3 0.044 4.004 3.960 0.000 0.000 0.257 16 G C 0.847 175.664 174.900 -0.138 0.000 0.835 16 G CA -0.122 44.878 45.100 -0.167 0.000 2.001 16 G HN 0.599 nan 8.290 nan 0.000 0.625 17 Y N -0.708 119.514 120.300 -0.130 0.000 2.256 17 Y HA -0.156 4.395 4.550 0.001 0.000 0.288 17 Y C 2.147 178.019 175.900 -0.046 0.000 1.155 17 Y CA 1.042 59.077 58.100 -0.108 0.000 1.203 17 Y CB -0.405 37.984 38.460 -0.119 0.000 0.980 17 Y HN 0.263 nan 8.280 nan 0.000 0.530 18 N N 0.821 119.470 118.700 -0.084 0.000 2.300 18 N HA -0.042 4.698 4.740 0.000 0.000 0.179 18 N C 2.069 177.585 175.510 0.010 0.000 1.016 18 N CA 1.137 54.188 53.050 0.002 0.000 0.876 18 N CB -0.527 37.905 38.487 -0.092 0.000 0.979 18 N HN 0.614 nan 8.380 nan 0.000 0.432 19 G N 1.493 110.275 108.800 -0.029 0.000 2.404 19 G HA2 -0.178 3.782 3.960 0.000 0.000 0.215 19 G HA3 -0.178 3.782 3.960 0.000 0.000 0.215 19 G C 1.558 176.484 174.900 0.044 0.000 1.174 19 G CA 0.319 45.422 45.100 0.004 0.000 0.780 19 G HN 0.238 nan 8.290 nan 0.000 0.537 20 L N 1.491 122.738 121.223 0.041 0.000 2.131 20 L HA 0.133 4.473 4.340 0.000 0.000 0.210 20 L C 2.985 179.942 176.870 0.145 0.000 1.092 20 L CA 1.966 56.858 54.840 0.087 0.000 0.759 20 L CB -0.600 41.468 42.059 0.015 0.000 0.903 20 L HN 0.237 nan 8.230 nan 0.000 0.435 21 A N -0.738 122.153 122.820 0.118 0.000 1.908 21 A HA -0.257 4.064 4.320 0.000 0.000 0.218 21 A C 2.171 179.830 177.584 0.125 0.000 1.181 21 A CA 1.869 53.978 52.037 0.121 0.000 0.627 21 A CB -0.630 18.441 19.000 0.119 0.000 0.818 21 A HN 0.574 nan 8.150 nan 0.000 0.445 22 E N -0.484 119.781 120.200 0.108 0.000 2.058 22 E HA -0.147 4.204 4.350 0.000 0.000 0.194 22 E C 1.969 178.657 176.600 0.147 0.000 0.997 22 E CA 1.604 58.067 56.400 0.105 0.000 0.801 22 E CB -0.280 29.465 29.700 0.076 0.000 0.746 22 E HN 0.378 nan 8.360 nan 0.000 0.450 23 V N 0.421 120.435 119.914 0.168 0.000 2.407 23 V HA -0.208 3.912 4.120 0.000 0.000 0.248 23 V C 2.257 178.572 176.094 0.370 0.000 1.055 23 V CA 1.866 64.299 62.300 0.222 0.000 1.049 23 V CB -1.014 30.905 31.823 0.161 0.000 0.662 23 V HN 0.443 nan 8.190 nan 0.000 0.455 24 G N -0.331 108.685 108.800 0.360 0.000 2.422 24 G HA2 -0.228 3.733 3.960 0.000 0.000 0.218 24 G HA3 -0.228 3.733 3.960 0.000 0.000 0.218 24 G C 1.686 176.740 174.900 0.256 0.000 1.146 24 G CA 0.741 46.031 45.100 0.318 0.000 0.769 24 G HN 0.473 nan 8.290 nan 0.000 0.547 25 K N 0.123 120.642 120.400 0.197 0.000 2.057 25 K HA -0.026 4.295 4.320 0.000 0.000 0.206 25 K C 2.408 179.111 176.600 0.171 0.000 1.050 25 K CA 1.327 57.705 56.287 0.151 0.000 0.935 25 K CB -0.056 32.512 32.500 0.115 0.000 0.715 25 K HN 0.233 nan 8.250 nan 0.000 0.439 26 K N 0.914 121.443 120.400 0.216 0.000 2.026 26 K HA -0.161 4.159 4.320 0.000 0.000 0.208 26 K C 1.810 178.580 176.600 0.284 0.000 1.048 26 K CA 1.309 57.738 56.287 0.238 0.000 0.929 26 K CB -0.462 32.200 32.500 0.270 0.000 0.713 26 K HN 0.038 nan 8.250 nan 0.000 0.439 27 F N 1.859 121.879 119.950 0.116 0.000 2.161 27 F HA -0.176 4.351 4.527 0.000 0.000 0.300 27 F C 2.141 177.886 175.800 -0.091 0.000 1.089 27 F CA 2.142 60.018 58.000 -0.207 0.000 1.282 27 F CB -0.192 38.667 39.000 -0.234 0.000 1.010 27 F HN 0.303 nan 8.300 nan 0.000 0.485 28 E N -0.032 120.251 120.200 0.138 0.000 2.208 28 E HA -0.248 4.102 4.350 0.000 0.000 0.193 28 E C 2.062 178.652 176.600 -0.017 0.000 0.988 28 E CA 0.915 57.336 56.400 0.036 0.000 0.828 28 E CB -0.061 29.692 29.700 0.088 0.000 0.763 28 E HN 0.190 nan 8.360 nan 0.000 0.478 29 K N 1.676 122.092 120.400 0.027 0.000 2.103 29 K HA -0.128 4.192 4.320 0.000 0.000 0.204 29 K C 0.870 177.469 176.600 -0.003 0.000 1.052 29 K CA 1.881 58.184 56.287 0.027 0.000 0.945 29 K CB 0.047 32.586 32.500 0.064 0.000 0.722 29 K HN 0.200 nan 8.250 nan 0.000 0.443 30 D N -2.264 118.124 120.400 -0.020 0.000 2.501 30 D HA 0.123 4.764 4.640 0.000 0.000 0.224 30 D C 0.457 176.676 176.300 -0.136 0.000 1.202 30 D CA -0.045 53.937 54.000 -0.029 0.000 0.829 30 D CB 0.593 41.430 40.800 0.061 0.000 1.023 30 D HN 0.052 nan 8.370 nan 0.000 0.499 31 T N -1.962 112.436 114.554 -0.259 0.000 3.100 31 T HA 0.378 4.728 4.350 0.000 0.000 0.255 31 T C 1.380 175.928 174.700 -0.253 0.000 0.893 31 T CA 0.426 62.295 62.100 -0.385 0.000 0.882 31 T CB 0.767 69.037 68.868 -0.997 0.000 1.266 31 T HN 0.290 nan 8.240 nan 0.000 0.528 32 G N 2.131 110.819 108.800 -0.186 0.000 2.241 32 G HA2 -0.210 3.750 3.960 0.000 0.000 0.244 32 G HA3 -0.210 3.750 3.960 0.000 0.000 0.244 32 G C 0.239 175.103 174.900 -0.059 0.000 0.998 32 G CA 0.184 45.229 45.100 -0.092 0.000 0.621 32 G HN 0.768 nan 8.290 nan 0.000 0.519 33 I N 0.751 121.279 120.570 -0.070 0.000 2.365 33 I HA 0.645 4.816 4.170 0.000 0.000 0.291 33 I C 0.499 176.654 176.117 0.063 0.000 1.004 33 I CA -0.932 60.376 61.300 0.012 0.000 1.311 33 I CB 1.139 39.173 38.000 0.057 0.000 1.401 33 I HN 0.081 nan 8.210 nan 0.000 0.491 34 K N 6.341 126.765 120.400 0.040 0.000 2.295 34 K HA 0.339 4.659 4.320 0.000 0.000 0.270 34 K C -1.446 175.167 176.600 0.021 0.000 1.011 34 K CA -0.352 55.958 56.287 0.038 0.000 0.953 34 K CB 1.268 33.780 32.500 0.021 0.000 0.956 34 K HN 0.634 nan 8.250 nan 0.000 0.477 35 V N 3.242 123.157 119.914 0.002 0.000 2.409 35 V HA 0.143 4.264 4.120 0.000 0.000 0.290 35 V C -0.105 175.967 176.094 -0.038 0.000 1.017 35 V CA -0.913 61.338 62.300 -0.082 0.000 0.841 35 V CB 1.259 32.964 31.823 -0.197 0.000 1.003 35 V HN 0.928 nan 8.190 nan 0.000 0.426 36 T N 3.576 118.114 114.554 -0.026 0.000 2.744 36 T HA 0.630 4.980 4.350 0.000 0.000 0.291 36 T C -0.518 174.198 174.700 0.026 0.000 0.957 36 T CA -0.428 61.678 62.100 0.010 0.000 1.002 36 T CB 1.199 70.080 68.868 0.022 0.000 0.919 36 T HN 0.308 nan 8.240 nan 0.000 0.468 37 V N 5.649 125.590 119.914 0.045 0.000 2.383 37 V HA 0.446 4.566 4.120 0.000 0.000 0.275 37 V C 0.225 176.358 176.094 0.066 0.000 1.036 37 V CA -0.551 61.793 62.300 0.074 0.000 0.889 37 V CB 0.947 32.822 31.823 0.086 0.000 0.985 37 V HN 0.947 nan 8.190 nan 0.000 0.459 38 E N 3.093 123.339 120.200 0.077 0.000 2.299 38 E HA 0.590 4.940 4.350 0.000 0.000 0.265 38 E C -1.144 175.379 176.600 -0.128 0.000 0.911 38 E CA -0.831 55.524 56.400 -0.075 0.000 0.789 38 E CB 2.164 31.804 29.700 -0.099 0.000 1.246 38 E HN 0.982 nan 8.360 nan 0.000 0.427 39 H N -1.523 117.331 119.070 -0.360 0.000 2.379 39 H HA 0.365 4.921 4.556 0.001 0.000 0.229 39 H C -2.766 172.333 175.328 -0.380 0.000 1.423 39 H CA -2.291 53.535 56.048 -0.370 0.000 1.375 39 H CB -0.434 29.029 29.762 -0.498 0.000 1.592 39 H HN 0.144 nan 8.280 nan 0.000 0.507 40 P HA -0.055 nan 4.420 nan 0.000 0.267 40 P C 0.207 177.319 177.300 -0.314 0.000 1.201 40 P CA 0.054 62.824 63.100 -0.550 0.000 0.775 40 P CB 0.858 32.027 31.700 -0.884 0.000 0.854 41 D N 1.793 122.052 120.400 -0.236 0.000 2.424 41 D HA 0.002 4.642 4.640 0.000 0.000 0.244 41 D C 0.433 176.652 176.300 -0.136 0.000 1.134 41 D CA 0.273 54.193 54.000 -0.132 0.000 0.881 41 D CB 0.356 41.096 40.800 -0.100 0.000 1.191 41 D HN 0.279 nan 8.370 nan 0.000 0.445 42 K N 0.909 121.265 120.400 -0.073 0.000 3.071 42 K HA -0.226 4.094 4.320 0.000 0.000 0.265 42 K C 1.288 177.817 176.600 -0.118 0.000 1.060 42 K CA 0.269 56.510 56.287 -0.077 0.000 0.767 42 K CB -1.567 30.899 32.500 -0.058 0.000 1.241 42 K HN 0.434 nan 8.250 nan 0.000 0.486 43 L N -0.373 120.767 121.223 -0.137 0.000 2.079 43 L HA -0.158 4.183 4.340 0.000 0.000 0.210 43 L C 2.199 179.095 176.870 0.043 0.000 1.081 43 L CA 2.113 56.897 54.840 -0.094 0.000 0.752 43 L CB -0.500 41.527 42.059 -0.052 0.000 0.896 43 L HN 0.355 nan 8.230 nan 0.000 0.433 44 E N 0.857 120.896 120.200 -0.268 0.000 2.268 44 E HA -0.225 4.125 4.350 0.000 0.000 0.195 44 E C 1.599 178.120 176.600 -0.131 0.000 0.995 44 E CA 1.581 57.731 56.400 -0.416 0.000 0.836 44 E CB -0.363 28.436 29.700 -1.503 0.000 0.763 44 E HN 0.825 nan 8.360 nan 0.000 0.491 45 E N 0.748 120.890 120.200 -0.097 0.000 2.166 45 E HA 0.018 4.368 4.350 0.000 0.000 0.192 45 E C 2.040 178.670 176.600 0.049 0.000 0.967 45 E CA 0.294 56.697 56.400 0.006 0.000 0.840 45 E CB 0.104 29.807 29.700 0.005 0.000 0.795 45 E HN 0.212 nan 8.360 nan 0.000 0.470 46 K N 0.675 121.116 120.400 0.069 0.000 2.057 46 K HA -0.141 4.179 4.320 0.000 0.000 0.207 46 K C 1.930 178.646 176.600 0.194 0.000 1.049 46 K CA 1.102 57.466 56.287 0.129 0.000 0.931 46 K CB -0.267 32.312 32.500 0.132 0.000 0.714 46 K HN 0.002 nan 8.250 nan 0.000 0.440 47 F N 2.982 123.008 119.950 0.126 0.000 2.045 47 F HA -0.207 4.320 4.527 0.001 0.000 0.297 47 F C -1.115 174.548 175.800 -0.227 0.000 1.114 47 F CA 1.467 59.399 58.000 -0.114 0.000 1.207 47 F CB -1.043 37.742 39.000 -0.358 0.000 0.964 47 F HN 0.029 nan 8.300 nan 0.000 0.486 48 P HA -0.170 nan 4.420 nan 0.000 0.225 48 P C 1.137 178.292 177.300 -0.241 0.000 1.148 48 P CA 1.564 64.477 63.100 -0.311 0.000 0.779 48 P CB -0.133 31.554 31.700 -0.022 0.000 0.780 49 Q N -0.131 119.574 119.800 -0.159 0.000 2.013 49 Q HA -0.067 4.274 4.340 0.000 0.000 0.195 49 Q C 2.365 178.276 176.000 -0.147 0.000 0.974 49 Q CA 1.590 57.327 55.803 -0.110 0.000 0.826 49 Q CB -0.536 28.177 28.738 -0.042 0.000 0.895 49 Q HN 0.135 nan 8.270 nan 0.000 0.448 50 V N -1.570 118.261 119.914 -0.137 0.000 2.307 50 V HA -0.076 4.044 4.120 0.000 0.000 0.245 50 V C 2.076 178.015 176.094 -0.259 0.000 1.045 50 V CA 1.725 63.943 62.300 -0.136 0.000 1.024 50 V CB -1.326 30.477 31.823 -0.033 0.000 0.651 50 V HN 0.308 nan 8.190 nan 0.000 0.449 51 A N 0.497 123.032 122.820 -0.476 0.000 2.125 51 A HA 0.190 4.511 4.320 0.000 0.000 0.219 51 A C 2.390 179.733 177.584 -0.401 0.000 1.156 51 A CA 1.844 53.542 52.037 -0.565 0.000 0.671 51 A CB -0.868 17.439 19.000 -1.155 0.000 0.794 51 A HN 0.986 nan 8.150 nan 0.000 0.459 52 A N -0.788 121.829 122.820 -0.337 0.000 1.969 52 A HA -0.047 4.273 4.320 0.000 0.000 0.218 52 A C 2.140 179.629 177.584 -0.158 0.000 1.169 52 A CA 1.982 53.887 52.037 -0.221 0.000 0.635 52 A CB -0.992 17.903 19.000 -0.176 0.000 0.810 52 A HN 0.406 nan 8.150 nan 0.000 0.445 53 T N -0.745 113.718 114.554 -0.151 0.000 3.072 53 T HA 0.298 4.648 4.350 0.000 0.000 0.266 53 T C 1.377 176.012 174.700 -0.107 0.000 1.127 53 T CA 1.152 63.187 62.100 -0.108 0.000 1.107 53 T CB -0.200 68.613 68.868 -0.091 0.000 0.910 53 T HN 1.486 nan 8.240 nan 0.000 0.513 54 G N 1.383 110.099 108.800 -0.139 0.000 2.132 54 G HA2 -0.190 3.771 3.960 0.000 0.000 0.228 54 G HA3 -0.190 3.771 3.960 0.000 0.000 0.228 54 G C -0.188 174.637 174.900 -0.125 0.000 1.000 54 G CA 0.195 45.221 45.100 -0.125 0.000 0.693 54 G HN 0.516 nan 8.290 nan 0.000 0.515 55 D N -0.984 119.325 120.400 -0.152 0.000 2.726 55 D HA 0.730 5.370 4.640 0.000 0.000 0.241 55 D C 1.090 177.268 176.300 -0.202 0.000 1.150 55 D CA 1.291 55.210 54.000 -0.135 0.000 1.089 55 D CB 1.063 41.809 40.800 -0.091 0.000 1.260 55 D HN 1.427 nan 8.370 nan 0.000 0.637 56 G N -0.012 108.673 108.800 -0.191 0.000 2.615 56 G HA2 -0.071 3.889 3.960 0.000 0.000 0.218 56 G HA3 -0.071 3.889 3.960 0.000 0.000 0.218 56 G C -2.526 172.111 174.900 -0.439 0.000 1.339 56 G CA -0.293 44.583 45.100 -0.372 0.000 0.884 56 G HN 0.542 nan 8.290 nan 0.000 0.559 57 P HA 0.404 nan 4.420 nan 0.000 0.278 57 P C -0.098 177.032 177.300 -0.284 0.000 1.258 57 P CA 0.041 62.793 63.100 -0.580 0.000 0.811 57 P CB 0.888 32.011 31.700 -0.963 0.000 1.063 58 D N -0.065 120.223 120.400 -0.188 0.000 2.183 58 D HA 0.058 4.698 4.640 0.000 0.000 0.203 58 D C 0.443 176.679 176.300 -0.105 0.000 0.969 58 D CA 1.288 55.217 54.000 -0.119 0.000 0.842 58 D CB -0.060 40.681 40.800 -0.099 0.000 0.957 58 D HN 0.317 nan 8.370 nan 0.000 0.484 59 I N 0.350 120.848 120.570 -0.121 0.000 2.582 59 I HA 0.370 4.540 4.170 0.000 0.000 0.292 59 I C -1.400 174.680 176.117 -0.061 0.000 1.066 59 I CA -1.071 60.186 61.300 -0.072 0.000 1.053 59 I CB 2.807 40.809 38.000 0.005 0.000 1.241 59 I HN -0.202 nan 8.210 nan 0.000 0.421 60 I N 5.860 126.363 120.570 -0.111 0.000 2.478 60 I HA 0.487 4.657 4.170 0.000 0.000 0.287 60 I C -1.634 174.583 176.117 0.167 0.000 1.042 60 I CA -0.027 61.218 61.300 -0.091 0.000 1.067 60 I CB 1.313 38.854 38.000 -0.766 0.000 1.233 60 I HN 0.234 nan 8.210 nan 0.000 0.431 61 F N 7.420 127.512 119.950 0.238 0.000 2.469 61 F HA 0.670 5.198 4.527 0.001 0.000 0.332 61 F C -0.507 175.576 175.800 0.472 0.000 1.103 61 F CA -0.006 58.186 58.000 0.320 0.000 0.979 61 F CB 1.500 40.624 39.000 0.207 0.000 1.137 61 F HN 0.444 nan 8.300 nan 0.000 0.463 62 W N 1.818 123.385 121.300 0.444 0.000 2.986 62 W HA 0.555 5.216 4.660 0.001 0.000 0.345 62 W C -1.442 175.195 176.519 0.197 0.000 1.191 62 W CA -1.186 56.340 57.345 0.302 0.000 1.170 62 W CB 1.103 30.779 29.460 0.361 0.000 1.438 62 W HN 0.698 nan 8.180 nan 0.000 0.567 63 A N 1.149 123.815 122.820 -0.257 0.000 2.492 63 A HA 0.052 4.373 4.320 0.000 0.000 0.236 63 A C 0.984 178.663 177.584 0.158 0.000 1.078 63 A CA 1.189 53.167 52.037 -0.098 0.000 0.773 63 A CB -0.192 18.633 19.000 -0.292 0.000 1.023 63 A HN 0.844 nan 8.150 nan 0.000 0.504 64 H N -0.070 118.962 119.070 -0.062 0.000 2.518 64 H HA -0.105 4.451 4.556 0.000 0.000 0.289 64 H C 1.107 176.519 175.328 0.141 0.000 1.051 64 H CA 1.194 57.177 56.048 -0.108 0.000 1.280 64 H CB -0.073 29.602 29.762 -0.145 0.000 1.380 64 H HN 0.736 nan 8.280 nan 0.000 0.566 65 D N 0.972 121.176 120.400 -0.327 0.000 2.263 65 D HA -0.164 4.477 4.640 0.000 0.000 0.208 65 D C 1.611 177.895 176.300 -0.027 0.000 0.971 65 D CA 0.490 54.351 54.000 -0.233 0.000 0.867 65 D CB -0.193 40.504 40.800 -0.172 0.000 0.929 65 D HN 0.290 nan 8.370 nan 0.000 0.492 66 R N -0.629 119.921 120.500 0.083 0.000 2.275 66 R HA 0.096 4.437 4.340 0.000 0.000 0.199 66 R C 1.565 177.509 176.300 -0.593 0.000 0.989 66 R CA 0.008 55.938 56.100 -0.284 0.000 1.016 66 R CB -0.601 29.422 30.300 -0.460 0.000 0.918 66 R HN 0.264 nan 8.270 nan 0.000 0.473 67 F N -0.422 119.330 119.950 -0.332 0.000 2.416 67 F HA 0.123 4.650 4.527 0.000 0.000 0.296 67 F C 2.346 178.004 175.800 -0.236 0.000 1.099 67 F CA 0.868 58.751 58.000 -0.196 0.000 1.427 67 F CB -0.593 38.425 39.000 0.030 0.000 1.079 67 F HN 0.081 nan 8.300 nan 0.000 0.536 68 G N -0.115 108.610 108.800 -0.125 0.000 2.418 68 G HA2 -0.191 3.770 3.960 0.000 0.000 0.217 68 G HA3 -0.191 3.770 3.960 0.000 0.000 0.217 68 G C 2.070 176.640 174.900 -0.549 0.000 1.158 68 G CA 0.895 45.709 45.100 -0.476 0.000 0.771 68 G HN 0.479 nan 8.290 nan 0.000 0.545 69 G N -0.181 108.410 108.800 -0.347 0.000 2.402 69 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 69 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 69 G C 1.622 176.450 174.900 -0.121 0.000 1.162 69 G CA 0.939 45.896 45.100 -0.237 0.000 0.777 69 G HN 0.368 nan 8.290 nan 0.000 0.539 70 Y N 1.405 121.604 120.300 -0.169 0.000 2.165 70 Y HA 0.014 4.564 4.550 0.000 0.000 0.286 70 Y C 3.103 178.926 175.900 -0.127 0.000 1.155 70 Y CA 0.174 58.201 58.100 -0.121 0.000 1.164 70 Y CB -1.125 37.247 38.460 -0.147 0.000 0.978 70 Y HN 0.270 nan 8.280 nan 0.000 0.513 71 A N -0.184 122.598 122.820 -0.062 0.000 1.873 71 A HA -0.250 4.071 4.320 0.000 0.000 0.215 71 A C 2.262 179.809 177.584 -0.063 0.000 1.186 71 A CA 1.639 53.618 52.037 -0.096 0.000 0.616 71 A CB -0.909 17.941 19.000 -0.249 0.000 0.823 71 A HN 0.508 nan 8.150 nan 0.000 0.442 72 Q N -0.044 119.634 119.800 -0.204 0.000 2.234 72 Q HA -0.133 4.207 4.340 0.000 0.000 0.206 72 Q C 1.190 177.214 176.000 0.040 0.000 0.980 72 Q CA 1.619 57.437 55.803 0.024 0.000 0.869 72 Q CB -0.104 28.641 28.738 0.012 0.000 0.912 72 Q HN 0.579 nan 8.270 nan 0.000 0.436 73 S N -0.673 115.035 115.700 0.014 0.000 2.605 73 S HA 0.202 4.673 4.470 0.000 0.000 0.217 73 S C 0.631 175.231 174.600 0.001 0.000 0.958 73 S CA 0.374 58.579 58.200 0.009 0.000 0.919 73 S CB 0.678 63.879 63.200 0.001 0.000 0.780 73 S HN 0.638 nan 8.310 nan 0.000 0.507 74 G N 1.838 110.653 108.800 0.024 0.000 2.366 74 G HA2 -0.239 3.721 3.960 0.000 0.000 0.299 74 G HA3 -0.239 3.721 3.960 0.000 0.000 0.299 74 G C 0.349 175.244 174.900 -0.007 0.000 1.020 74 G CA 0.271 45.385 45.100 0.023 0.000 1.026 74 G HN 0.555 nan 8.290 nan 0.000 0.512 75 L N -1.572 119.650 121.223 -0.002 0.000 2.664 75 L HA 0.401 4.742 4.340 0.000 0.000 0.233 75 L C 1.032 177.925 176.870 0.039 0.000 1.113 75 L CA 0.227 55.039 54.840 -0.046 0.000 0.896 75 L CB 0.148 42.129 42.059 -0.131 0.000 1.163 75 L HN 0.246 nan 8.230 nan 0.000 0.497 76 L N -0.040 121.224 121.223 0.069 0.000 2.365 76 L HA 0.620 4.960 4.340 0.000 0.000 0.273 76 L C 0.182 177.096 176.870 0.073 0.000 1.000 76 L CA -0.635 54.258 54.840 0.088 0.000 0.819 76 L CB 1.975 44.107 42.059 0.121 0.000 1.284 76 L HN -0.128 nan 8.230 nan 0.000 0.418 77 A N 1.892 124.750 122.820 0.065 0.000 2.462 77 A HA 0.162 4.482 4.320 0.000 0.000 0.243 77 A C 0.131 177.753 177.584 0.063 0.000 1.076 77 A CA -0.139 51.931 52.037 0.055 0.000 0.773 77 A CB 0.252 19.282 19.000 0.049 0.000 1.010 77 A HN 0.802 nan 8.150 nan 0.000 0.493 78 E N 1.178 121.409 120.200 0.051 0.000 2.376 78 E HA 0.302 4.653 4.350 0.000 0.000 0.266 78 E C -0.303 176.303 176.600 0.010 0.000 1.009 78 E CA -0.270 56.152 56.400 0.037 0.000 0.902 78 E CB 0.201 29.919 29.700 0.030 0.000 0.972 78 E HN 0.539 nan 8.360 nan 0.000 0.439 79 I N 1.052 121.605 120.570 -0.030 0.000 2.676 79 I HA 0.459 4.630 4.170 0.000 0.000 0.309 79 I C -0.252 175.812 176.117 -0.089 0.000 0.990 79 I CA -0.461 60.793 61.300 -0.077 0.000 1.168 79 I CB 2.222 40.053 38.000 -0.282 0.000 1.343 79 I HN 0.204 nan 8.210 nan 0.000 0.482 80 T N 4.385 118.906 114.554 -0.055 0.000 3.089 80 T HA 0.536 4.886 4.350 0.000 0.000 0.340 80 T C -2.675 172.010 174.700 -0.025 0.000 1.008 80 T CA -0.609 61.464 62.100 -0.046 0.000 1.096 80 T CB 0.793 69.650 68.868 -0.019 0.000 1.024 80 T HN 0.676 nan 8.240 nan 0.000 0.477 81 P HA 0.534 nan 4.420 nan 0.000 0.308 81 P C -1.281 176.042 177.300 0.039 0.000 1.416 81 P CA -0.818 62.303 63.100 0.034 0.000 1.059 81 P CB 1.353 33.165 31.700 0.186 0.000 1.289 82 D N 0.920 121.370 120.400 0.084 0.000 2.399 82 D HA -0.002 4.638 4.640 0.000 0.000 0.241 82 D C 1.172 177.515 176.300 0.073 0.000 1.133 82 D CA -0.368 53.668 54.000 0.061 0.000 0.890 82 D CB 0.984 41.825 40.800 0.068 0.000 1.201 82 D HN 0.375 nan 8.370 nan 0.000 0.432 83 K N 1.476 121.885 120.400 0.015 0.000 2.163 83 K HA -0.348 3.972 4.320 0.000 0.000 0.210 83 K C 1.811 178.434 176.600 0.038 0.000 1.048 83 K CA 2.149 58.436 56.287 0.001 0.000 0.928 83 K CB -0.477 32.018 32.500 -0.009 0.000 0.716 83 K HN 0.527 nan 8.250 nan 0.000 0.459 84 A N 0.403 123.263 122.820 0.066 0.000 1.865 84 A HA -0.190 4.130 4.320 0.000 0.000 0.217 84 A C 2.091 179.737 177.584 0.103 0.000 1.191 84 A CA 1.718 53.801 52.037 0.075 0.000 0.623 84 A CB -0.977 18.073 19.000 0.085 0.000 0.826 84 A HN 0.552 nan 8.150 nan 0.000 0.444 85 F N 0.433 120.424 119.950 0.068 0.000 2.134 85 F HA -0.167 4.360 4.527 0.000 0.000 0.299 85 F C 2.506 178.434 175.800 0.213 0.000 1.097 85 F CA 2.139 60.216 58.000 0.129 0.000 1.264 85 F CB -0.401 38.695 39.000 0.159 0.000 1.001 85 F HN 0.309 nan 8.300 nan 0.000 0.479 86 Q N -0.258 119.655 119.800 0.187 0.000 2.181 86 Q HA -0.239 4.101 4.340 0.000 0.000 0.205 86 Q C 1.562 177.669 176.000 0.179 0.000 0.980 86 Q CA 1.708 57.627 55.803 0.192 0.000 0.862 86 Q CB -0.266 28.369 28.738 -0.172 0.000 0.905 86 Q HN 0.404 nan 8.270 nan 0.000 0.429 87 D N 0.027 120.447 120.400 0.033 0.000 2.269 87 D HA -0.077 4.564 4.640 0.000 0.000 0.208 87 D C 1.284 177.535 176.300 -0.081 0.000 0.963 87 D CA 0.808 54.805 54.000 -0.004 0.000 0.864 87 D CB 0.144 40.936 40.800 -0.014 0.000 0.936 87 D HN 0.121 nan 8.370 nan 0.000 0.505 88 K N -0.367 119.934 120.400 -0.165 0.000 2.362 88 K HA 0.007 4.327 4.320 0.000 0.000 0.200 88 K C 0.538 176.961 176.600 -0.295 0.000 1.046 88 K CA 0.523 56.658 56.287 -0.253 0.000 0.952 88 K CB 0.375 32.660 32.500 -0.358 0.000 0.753 88 K HN 0.208 nan 8.250 nan 0.000 0.466 89 L N -0.157 120.913 121.223 -0.255 0.000 2.319 89 L HA 0.347 4.688 4.340 0.000 0.000 0.267 89 L C -0.159 176.557 176.870 -0.257 0.000 1.011 89 L CA -1.422 53.227 54.840 -0.317 0.000 0.818 89 L CB 0.520 42.283 42.059 -0.493 0.000 1.316 89 L HN -0.138 nan 8.230 nan 0.000 0.432 90 Y N 1.555 121.716 120.300 -0.232 0.000 2.497 90 Y HA 0.059 4.609 4.550 0.000 0.000 0.334 90 Y C -1.276 174.532 175.900 -0.153 0.000 1.199 90 Y CA -1.040 56.971 58.100 -0.149 0.000 1.425 90 Y CB 0.161 38.508 38.460 -0.190 0.000 1.291 90 Y HN 0.421 nan 8.280 nan 0.000 0.562 91 P HA -0.223 nan 4.420 nan 0.000 0.216 91 P C 1.500 178.917 177.300 0.196 0.000 1.153 91 P CA 1.569 64.835 63.100 0.278 0.000 0.848 91 P CB -0.212 31.638 31.700 0.250 0.000 0.787 92 F N 1.336 121.366 119.950 0.133 0.000 2.333 92 F HA -0.108 4.420 4.527 0.000 0.000 0.300 92 F C 1.817 177.622 175.800 0.009 0.000 1.083 92 F CA 1.709 59.748 58.000 0.064 0.000 1.395 92 F CB -2.189 36.825 39.000 0.024 0.000 1.056 92 F HN -0.078 nan 8.300 nan 0.000 0.529 93 T N -3.639 110.423 114.554 -0.820 0.000 2.985 93 T HA -0.134 4.217 4.350 0.000 0.000 0.266 93 T C 1.606 176.075 174.700 -0.386 0.000 1.076 93 T CA 0.854 62.525 62.100 -0.715 0.000 1.135 93 T CB -1.133 67.239 68.868 -0.826 0.000 0.890 93 T HN 0.594 nan 8.240 nan 0.000 0.480 94 W N 2.233 123.430 121.300 -0.171 0.000 2.379 94 W HA -0.007 4.654 4.660 0.001 0.000 0.307 94 W C 2.245 178.730 176.519 -0.057 0.000 1.200 94 W CA 0.393 57.684 57.345 -0.089 0.000 1.297 94 W CB -0.128 29.302 29.460 -0.050 0.000 1.140 94 W HN 0.213 nan 8.180 nan 0.000 0.507 95 D N 0.220 120.748 120.400 0.213 0.000 2.158 95 D HA -0.206 4.434 4.640 0.000 0.000 0.197 95 D C 2.113 178.473 176.300 0.101 0.000 0.995 95 D CA 1.822 55.912 54.000 0.150 0.000 0.846 95 D CB -0.666 40.221 40.800 0.146 0.000 0.941 95 D HN 0.197 nan 8.370 nan 0.000 0.456 96 A N 0.733 123.553 122.820 0.000 0.000 2.014 96 A HA -0.050 4.271 4.320 0.000 0.000 0.218 96 A C 2.012 179.573 177.584 -0.038 0.000 1.163 96 A CA 1.006 52.964 52.037 -0.132 0.000 0.652 96 A CB -0.095 18.596 19.000 -0.516 0.000 0.808 96 A HN 0.229 nan 8.150 nan 0.000 0.449 97 V N -3.144 116.780 119.914 0.018 0.000 2.982 97 V HA 0.443 4.563 4.120 0.000 0.000 0.368 97 V C 0.211 176.406 176.094 0.169 0.000 1.350 97 V CA -0.538 61.806 62.300 0.074 0.000 1.251 97 V CB -0.804 31.018 31.823 -0.001 0.000 1.284 97 V HN 0.338 nan 8.190 nan 0.000 0.533 98 R N 0.956 121.565 120.500 0.182 0.000 2.338 98 R HA 0.555 4.895 4.340 0.000 0.000 0.317 98 R C -1.729 174.720 176.300 0.249 0.000 0.968 98 R CA -0.730 55.478 56.100 0.181 0.000 0.849 98 R CB 1.669 32.051 30.300 0.137 0.000 1.128 98 R HN 0.534 nan 8.270 nan 0.000 0.448 99 Y N 4.727 125.087 120.300 0.100 0.000 2.326 99 Y HA 0.200 4.750 4.550 0.001 0.000 0.329 99 Y C -0.539 175.404 175.900 0.072 0.000 0.973 99 Y CA -1.017 57.141 58.100 0.097 0.000 1.162 99 Y CB 1.037 39.563 38.460 0.110 0.000 1.147 99 Y HN 0.759 nan 8.280 nan 0.000 0.456 100 N N 4.343 122.781 118.700 -0.438 0.000 2.735 100 N HA -0.202 4.538 4.740 0.000 0.000 0.248 100 N C 0.973 176.410 175.510 -0.121 0.000 1.083 100 N CA 1.668 54.521 53.050 -0.328 0.000 0.703 100 N CB -1.192 37.051 38.487 -0.408 0.000 1.005 100 N HN 1.414 nan 8.380 nan 0.000 0.550 101 G N -1.820 106.947 108.800 -0.054 0.000 2.267 101 G HA2 -0.365 3.595 3.960 0.000 0.000 0.257 101 G HA3 -0.365 3.595 3.960 0.000 0.000 0.257 101 G C 0.108 175.008 174.900 -0.001 0.000 0.998 101 G CA 0.968 46.056 45.100 -0.019 0.000 0.620 101 G HN 0.391 nan 8.290 nan 0.000 0.529 102 K N 0.494 120.906 120.400 0.020 0.000 2.118 102 K HA 0.603 4.923 4.320 0.000 0.000 0.267 102 K C 0.659 177.303 176.600 0.074 0.000 0.991 102 K CA -0.677 55.634 56.287 0.040 0.000 0.916 102 K CB 1.357 33.894 32.500 0.063 0.000 1.041 102 K HN 0.287 nan 8.250 nan 0.000 0.455 103 L N 3.863 125.106 121.223 0.032 0.000 2.319 103 L HA 0.260 4.600 4.340 0.000 0.000 0.280 103 L C 1.455 178.367 176.870 0.070 0.000 1.099 103 L CA -0.082 54.788 54.840 0.050 0.000 0.828 103 L CB 0.248 42.281 42.059 -0.043 0.000 1.150 103 L HN 0.643 nan 8.230 nan 0.000 0.442 104 I N -0.144 120.501 120.570 0.126 0.000 4.081 104 I HA 0.620 4.790 4.170 0.000 0.000 0.333 104 I C 0.280 176.501 176.117 0.174 0.000 1.413 104 I CA -0.148 61.249 61.300 0.162 0.000 1.110 104 I CB 0.582 38.731 38.000 0.248 0.000 1.082 104 I HN 0.545 nan 8.210 nan 0.000 0.402 105 A N 0.307 123.168 122.820 0.068 0.000 2.544 105 A HA 0.674 4.994 4.320 0.000 0.000 0.291 105 A C -2.189 175.338 177.584 -0.096 0.000 1.055 105 A CA -0.450 51.604 52.037 0.029 0.000 0.651 105 A CB 0.581 19.549 19.000 -0.054 0.000 1.296 105 A HN 0.183 nan 8.150 nan 0.000 0.431 106 Y N 0.537 120.843 120.300 0.010 0.000 2.330 106 Y HA 0.508 5.059 4.550 0.001 0.000 0.336 106 Y C -2.191 173.588 175.900 -0.203 0.000 1.036 106 Y CA -2.041 56.047 58.100 -0.021 0.000 1.125 106 Y CB 1.318 39.790 38.460 0.021 0.000 1.194 106 Y HN 0.392 nan 8.280 nan 0.000 0.469 107 P HA 0.105 nan 4.420 nan 0.000 0.276 107 P C -0.047 177.156 177.300 -0.161 0.000 1.230 107 P CA 0.119 63.047 63.100 -0.286 0.000 0.776 107 P CB 1.154 32.545 31.700 -0.515 0.000 0.888 108 I N 0.800 121.325 120.570 -0.076 0.000 3.673 108 I HA 0.365 4.536 4.170 0.000 0.000 0.281 108 I C 0.851 176.980 176.117 0.019 0.000 1.182 108 I CA 0.300 61.612 61.300 0.020 0.000 1.391 108 I CB -0.813 37.273 38.000 0.143 0.000 1.383 108 I HN 0.300 nan 8.210 nan 0.000 0.456 109 A N 0.719 123.544 122.820 0.007 0.000 2.574 109 A HA 0.684 5.004 4.320 0.000 0.000 0.297 109 A C -1.291 176.306 177.584 0.023 0.000 1.062 109 A CA -0.356 51.700 52.037 0.030 0.000 0.686 109 A CB 1.765 20.805 19.000 0.066 0.000 1.285 109 A HN -0.160 nan 8.150 nan 0.000 0.403 110 V N 1.917 121.857 119.914 0.044 0.000 2.370 110 V HA 0.416 4.536 4.120 0.000 0.000 0.283 110 V C -0.152 176.008 176.094 0.111 0.000 1.023 110 V CA -0.237 62.116 62.300 0.089 0.000 0.857 110 V CB 1.148 33.049 31.823 0.131 0.000 0.985 110 V HN 0.901 nan 8.190 nan 0.000 0.443 111 E N 3.188 123.481 120.200 0.154 0.000 2.171 111 E HA 0.800 5.150 4.350 0.000 0.000 0.271 111 E C -0.521 176.207 176.600 0.214 0.000 0.916 111 E CA -0.565 55.952 56.400 0.194 0.000 0.774 111 E CB 2.247 32.122 29.700 0.291 0.000 1.128 111 E HN 0.816 nan 8.360 nan 0.000 0.403 112 A N 3.398 126.307 122.820 0.147 0.000 2.455 112 A HA 0.442 4.762 4.320 0.000 0.000 0.300 112 A C -0.831 176.777 177.584 0.039 0.000 1.040 112 A CA -0.739 51.372 52.037 0.122 0.000 0.697 112 A CB 0.748 19.803 19.000 0.091 0.000 1.265 112 A HN 0.589 nan 8.150 nan 0.000 0.407 113 L N 1.707 122.927 121.223 -0.006 0.000 2.485 113 L HA 0.286 4.627 4.340 0.000 0.000 0.275 113 L C 0.713 177.567 176.870 -0.026 0.000 1.207 113 L CA 0.350 55.150 54.840 -0.066 0.000 0.855 113 L CB 0.835 42.809 42.059 -0.142 0.000 1.114 113 L HN 0.716 nan 8.230 nan 0.000 0.485 114 S N 1.980 117.675 115.700 -0.008 0.000 2.677 114 S HA 0.559 5.030 4.470 0.000 0.000 0.304 114 S C -0.837 173.758 174.600 -0.007 0.000 1.108 114 S CA -0.665 57.549 58.200 0.023 0.000 0.944 114 S CB 1.984 65.246 63.200 0.103 0.000 1.127 114 S HN 0.381 nan 8.310 nan 0.000 0.511 115 L N 2.462 123.672 121.223 -0.022 0.000 2.319 115 L HA 0.529 4.869 4.340 0.000 0.000 0.280 115 L C -1.273 175.625 176.870 0.047 0.000 1.099 115 L CA 0.352 55.168 54.840 -0.041 0.000 0.828 115 L CB -0.142 41.853 42.059 -0.107 0.000 1.150 115 L HN 0.501 nan 8.230 nan 0.000 0.442 116 I N 6.525 127.091 120.570 -0.006 0.000 2.378 116 I HA 0.365 4.535 4.170 0.000 0.000 0.291 116 I C -1.027 175.152 176.117 0.103 0.000 0.992 116 I CA -0.717 60.578 61.300 -0.009 0.000 1.154 116 I CB 1.159 38.971 38.000 -0.314 0.000 1.315 116 I HN 0.592 nan 8.210 nan 0.000 0.448 117 Y N 4.133 124.506 120.300 0.121 0.000 2.512 117 Y HA 0.515 5.066 4.550 0.002 0.000 0.348 117 Y C -0.721 175.395 175.900 0.360 0.000 0.990 117 Y CA -1.770 56.484 58.100 0.257 0.000 1.033 117 Y CB 0.866 39.388 38.460 0.102 0.000 1.259 117 Y HN 0.471 nan 8.280 nan 0.000 0.461 118 N N 3.247 122.109 118.700 0.270 0.000 2.415 118 N HA 0.107 4.847 4.740 0.000 0.000 0.250 118 N C 0.208 175.707 175.510 -0.019 0.000 1.127 118 N CA 0.080 53.140 53.050 0.016 0.000 0.945 118 N CB 0.807 39.217 38.487 -0.128 0.000 1.196 118 N HN 0.909 nan 8.380 nan 0.000 0.499 119 K N 1.792 122.096 120.400 -0.160 0.000 2.152 119 K HA -0.127 4.194 4.320 0.000 0.000 0.206 119 K C 0.613 177.212 176.600 -0.002 0.000 1.048 119 K CA 1.228 57.466 56.287 -0.082 0.000 0.933 119 K CB 0.318 32.727 32.500 -0.152 0.000 0.721 119 K HN 0.491 nan 8.250 nan 0.000 0.447 120 D N 0.615 120.997 120.400 -0.031 0.000 2.091 120 D HA -0.124 4.516 4.640 0.000 0.000 0.199 120 D C 1.694 177.992 176.300 -0.003 0.000 0.980 120 D CA 0.810 54.796 54.000 -0.022 0.000 0.831 120 D CB -0.161 40.615 40.800 -0.041 0.000 0.987 120 D HN 0.002 nan 8.370 nan 0.000 0.460 121 L N -0.413 120.807 121.223 -0.004 0.000 2.362 121 L HA 0.109 4.449 4.340 0.000 0.000 0.219 121 L C 0.315 177.214 176.870 0.048 0.000 1.134 121 L CA 1.076 55.923 54.840 0.011 0.000 0.807 121 L CB 0.076 42.130 42.059 -0.008 0.000 0.927 121 L HN -0.062 nan 8.230 nan 0.000 0.447 122 L N -0.895 120.383 121.223 0.092 0.000 2.422 122 L HA 0.314 4.655 4.340 0.000 0.000 0.263 122 L C -1.889 175.096 176.870 0.192 0.000 1.372 122 L CA -0.722 54.197 54.840 0.131 0.000 0.857 122 L CB 1.175 43.334 42.059 0.166 0.000 1.024 122 L HN -0.169 nan 8.230 nan 0.000 0.507 123 P HA -0.087 nan 4.420 nan 0.000 0.215 123 P C -0.431 176.948 177.300 0.133 0.000 1.157 123 P CA 1.357 64.531 63.100 0.124 0.000 0.874 123 P CB 0.165 31.898 31.700 0.055 0.000 0.790 124 N N -0.382 118.335 118.700 0.030 0.000 2.417 124 N HA 0.244 4.984 4.740 0.000 0.000 0.274 124 N C -2.622 172.781 175.510 -0.178 0.000 0.987 124 N CA -1.903 51.100 53.050 -0.078 0.000 0.912 124 N CB 0.699 39.147 38.487 -0.065 0.000 1.177 124 N HN 0.096 nan 8.380 nan 0.000 0.490 125 P HA 0.230 nan 4.420 nan 0.000 0.275 125 P C -2.544 174.590 177.300 -0.277 0.000 1.228 125 P CA -0.967 61.864 63.100 -0.449 0.000 0.786 125 P CB 0.030 31.224 31.700 -0.843 0.000 0.927 126 P HA 0.031 nan 4.420 nan 0.000 0.266 126 P C 0.382 177.563 177.300 -0.198 0.000 1.193 126 P CA 0.145 63.139 63.100 -0.177 0.000 0.770 126 P CB 0.563 32.156 31.700 -0.177 0.000 0.836 127 K N 0.082 120.394 120.400 -0.147 0.000 2.379 127 K HA 0.108 4.428 4.320 0.000 0.000 0.194 127 K C 0.799 177.326 176.600 -0.122 0.000 1.031 127 K CA 0.647 56.855 56.287 -0.131 0.000 1.037 127 K CB -0.128 32.318 32.500 -0.092 0.000 0.824 127 K HN 0.702 nan 8.250 nan 0.000 0.516 128 T N -4.824 109.658 114.554 -0.121 0.000 2.916 128 T HA 0.246 4.597 4.350 0.000 0.000 0.305 128 T C 0.285 174.934 174.700 -0.085 0.000 1.119 128 T CA -0.898 61.163 62.100 -0.065 0.000 1.008 128 T CB 0.603 69.468 68.868 -0.004 0.000 1.129 128 T HN 0.124 nan 8.240 nan 0.000 0.480 129 W N 0.908 122.184 121.300 -0.040 0.000 2.363 129 W HA 0.067 4.727 4.660 0.001 0.000 0.296 129 W C 2.123 178.681 176.519 0.066 0.000 1.212 129 W CA 1.092 58.404 57.345 -0.054 0.000 1.260 129 W CB -0.118 29.160 29.460 -0.304 0.000 1.131 129 W HN 0.832 nan 8.180 nan 0.000 0.530 130 E N -0.015 120.325 120.200 0.233 0.000 2.204 130 E HA -0.214 4.137 4.350 0.000 0.000 0.194 130 E C 1.685 178.423 176.600 0.230 0.000 0.989 130 E CA 1.485 58.058 56.400 0.289 0.000 0.824 130 E CB -0.361 29.432 29.700 0.155 0.000 0.756 130 E HN 0.480 nan 8.360 nan 0.000 0.477 131 E N 0.266 120.542 120.200 0.127 0.000 2.437 131 E HA 0.021 4.372 4.350 0.000 0.000 0.189 131 E C 1.323 177.947 176.600 0.040 0.000 1.054 131 E CA 0.011 56.448 56.400 0.062 0.000 0.874 131 E CB 0.029 29.736 29.700 0.013 0.000 1.011 131 E HN 0.280 nan 8.360 nan 0.000 0.474 132 I N 1.063 121.689 120.570 0.093 0.000 2.400 132 I HA -0.025 4.145 4.170 0.000 0.000 0.248 132 I C -0.672 175.407 176.117 -0.063 0.000 1.109 132 I CA 0.037 61.361 61.300 0.041 0.000 1.425 132 I CB -0.933 37.136 38.000 0.113 0.000 1.094 132 I HN 0.106 nan 8.210 nan 0.000 0.425 133 P HA -0.215 nan 4.420 nan 0.000 0.214 133 P C 1.561 178.709 177.300 -0.253 0.000 1.163 133 P CA 2.011 64.785 63.100 -0.544 0.000 0.889 133 P CB -0.025 31.428 31.700 -0.412 0.000 0.790 134 A N -0.655 122.116 122.820 -0.082 0.000 1.883 134 A HA -0.206 4.115 4.320 0.000 0.000 0.217 134 A C 2.193 179.774 177.584 -0.005 0.000 1.186 134 A CA 1.788 53.816 52.037 -0.015 0.000 0.624 134 A CB -1.766 17.238 19.000 0.007 0.000 0.822 134 A HN 0.179 nan 8.150 nan 0.000 0.444 135 L N 0.298 121.514 121.223 -0.012 0.000 2.079 135 L HA -0.199 4.141 4.340 0.000 0.000 0.210 135 L C 1.925 178.807 176.870 0.020 0.000 1.081 135 L CA 2.820 57.660 54.840 0.002 0.000 0.752 135 L CB -0.699 41.356 42.059 -0.006 0.000 0.896 135 L HN 0.497 nan 8.230 nan 0.000 0.433 136 D N -0.567 119.842 120.400 0.015 0.000 2.097 136 D HA -0.250 4.391 4.640 0.000 0.000 0.195 136 D C 2.174 178.538 176.300 0.107 0.000 0.989 136 D CA 1.819 55.868 54.000 0.081 0.000 0.827 136 D CB -0.034 40.857 40.800 0.152 0.000 0.966 136 D HN 0.582 nan 8.370 nan 0.000 0.456 137 K N 0.507 120.972 120.400 0.108 0.000 2.097 137 K HA -0.107 4.213 4.320 0.000 0.000 0.206 137 K C 2.001 178.637 176.600 0.061 0.000 1.049 137 K CA 1.375 57.724 56.287 0.104 0.000 0.933 137 K CB -0.392 32.175 32.500 0.113 0.000 0.717 137 K HN 0.162 nan 8.250 nan 0.000 0.442 138 E N 1.139 121.366 120.200 0.045 0.000 2.070 138 E HA -0.181 4.169 4.350 0.000 0.000 0.197 138 E C 2.073 178.693 176.600 0.033 0.000 1.004 138 E CA 1.710 58.129 56.400 0.032 0.000 0.805 138 E CB -0.300 29.414 29.700 0.024 0.000 0.744 138 E HN 0.284 nan 8.360 nan 0.000 0.451 139 L N 0.459 121.705 121.223 0.039 0.000 2.156 139 L HA -0.122 4.218 4.340 0.000 0.000 0.208 139 L C 2.356 179.246 176.870 0.034 0.000 1.095 139 L CA 0.763 55.624 54.840 0.035 0.000 0.770 139 L CB -0.120 41.963 42.059 0.041 0.000 0.914 139 L HN -0.028 nan 8.230 nan 0.000 0.439 140 K N 0.464 120.890 120.400 0.044 0.000 2.209 140 K HA -0.075 4.246 4.320 0.000 0.000 0.204 140 K C 2.047 178.662 176.600 0.025 0.000 1.048 140 K CA 1.102 57.411 56.287 0.037 0.000 0.940 140 K CB -0.309 32.220 32.500 0.048 0.000 0.729 140 K HN 0.250 nan 8.250 nan 0.000 0.451 141 A N 0.984 123.819 122.820 0.025 0.000 2.024 141 A HA -0.173 4.147 4.320 0.000 0.000 0.220 141 A C 1.065 178.657 177.584 0.013 0.000 1.164 141 A CA 1.574 53.622 52.037 0.018 0.000 0.643 141 A CB -0.255 18.756 19.000 0.019 0.000 0.806 141 A HN 0.346 nan 8.150 nan 0.000 0.451 142 K N -1.423 118.985 120.400 0.013 0.000 2.514 142 K HA 0.394 4.715 4.320 0.000 0.000 0.207 142 K C 0.759 177.363 176.600 0.006 0.000 1.035 142 K CA 0.247 56.539 56.287 0.008 0.000 1.113 142 K CB 0.121 32.625 32.500 0.007 0.000 0.846 142 K HN 0.523 nan 8.250 nan 0.000 0.491 143 G N 2.026 110.832 108.800 0.009 0.000 2.168 143 G HA2 -0.266 3.694 3.960 0.000 0.000 0.257 143 G HA3 -0.266 3.694 3.960 0.000 0.000 0.257 143 G C -0.036 174.868 174.900 0.007 0.000 0.997 143 G CA 0.527 45.631 45.100 0.007 0.000 0.708 143 G HN 0.189 nan 8.290 nan 0.000 0.520 144 K N -0.095 120.312 120.400 0.013 0.000 2.288 144 K HA 0.819 5.139 4.320 0.000 0.000 0.234 144 K C 0.482 177.102 176.600 0.033 0.000 1.037 144 K CA 0.062 56.358 56.287 0.016 0.000 0.914 144 K CB 1.558 34.066 32.500 0.013 0.000 1.197 144 K HN 0.595 nan 8.250 nan 0.000 0.471 145 S N -1.687 114.039 115.700 0.044 0.000 2.634 145 S HA 0.608 5.079 4.470 0.000 0.000 0.296 145 S C 0.657 175.305 174.600 0.080 0.000 1.104 145 S CA -0.423 57.818 58.200 0.067 0.000 0.920 145 S CB 1.775 65.018 63.200 0.071 0.000 1.111 145 S HN 0.528 nan 8.310 nan 0.000 0.493 146 A N 0.351 123.227 122.820 0.093 0.000 1.854 146 A HA 0.424 4.744 4.320 0.000 0.000 0.214 146 A C 0.568 178.222 177.584 0.117 0.000 1.192 146 A CA 1.295 53.385 52.037 0.088 0.000 0.611 146 A CB -0.627 18.415 19.000 0.070 0.000 0.832 146 A HN 1.213 nan 8.150 nan 0.000 0.442 147 L N -1.521 119.789 121.223 0.145 0.000 2.588 147 L HA 0.642 4.983 4.340 0.000 0.000 0.263 147 L C -1.399 175.600 176.870 0.215 0.000 0.935 147 L CA -0.082 54.872 54.840 0.191 0.000 0.891 147 L CB 1.661 43.842 42.059 0.205 0.000 1.318 147 L HN 0.300 nan 8.230 nan 0.000 0.409 148 M N 5.957 125.691 119.600 0.222 0.000 2.263 148 M HA 0.639 5.120 4.480 0.000 0.000 0.295 148 M C -1.436 175.003 176.300 0.232 0.000 1.028 148 M CA -0.481 54.914 55.300 0.160 0.000 0.921 148 M CB 1.956 34.608 32.600 0.087 0.000 1.601 148 M HN 0.597 nan 8.290 nan 0.000 0.440 149 F N 0.346 120.311 119.950 0.025 0.000 2.664 149 F HA 0.619 5.146 4.527 -0.000 0.000 0.317 149 F C -0.621 175.121 175.800 -0.097 0.000 1.108 149 F CA -1.392 56.587 58.000 -0.036 0.000 0.957 149 F CB 0.798 39.843 39.000 0.076 0.000 1.365 149 F HN 0.468 nan 8.300 nan 0.000 0.475 150 N N 1.578 120.183 118.700 -0.159 0.000 2.438 150 N HA 0.089 4.829 4.740 0.000 0.000 0.267 150 N C -0.106 175.309 175.510 -0.159 0.000 1.222 150 N CA 0.004 52.867 53.050 -0.311 0.000 0.930 150 N CB 0.730 38.831 38.487 -0.643 0.000 1.083 150 N HN 0.748 nan 8.380 nan 0.000 0.476 151 L N 2.837 123.955 121.223 -0.175 0.000 2.616 151 L HA 0.253 4.593 4.340 0.000 0.000 0.229 151 L C 1.615 178.507 176.870 0.037 0.000 1.110 151 L CA 0.570 55.346 54.840 -0.107 0.000 0.884 151 L CB -0.355 41.574 42.059 -0.217 0.000 1.115 151 L HN 0.564 nan 8.230 nan 0.000 0.481 152 Q N -0.240 119.585 119.800 0.042 0.000 2.311 152 Q HA 0.094 4.434 4.340 0.000 0.000 0.203 152 Q C 0.146 176.236 176.000 0.151 0.000 0.954 152 Q CA 0.542 56.392 55.803 0.078 0.000 0.885 152 Q CB 0.453 29.225 28.738 0.057 0.000 0.963 152 Q HN 0.287 nan 8.270 nan 0.000 0.471 153 E N 0.404 120.749 120.200 0.242 0.000 2.199 153 E HA 0.199 4.549 4.350 0.000 0.000 0.265 153 E C -1.941 174.926 176.600 0.445 0.000 0.882 153 E CA -1.996 54.599 56.400 0.326 0.000 0.759 153 E CB 2.116 32.080 29.700 0.440 0.000 1.148 153 E HN -0.111 nan 8.360 nan 0.000 0.412 154 P HA -0.097 nan 4.420 nan 0.000 0.233 154 P C 1.229 178.889 177.300 0.601 0.000 1.167 154 P CA 0.517 63.898 63.100 0.469 0.000 0.770 154 P CB 0.151 32.143 31.700 0.486 0.000 0.837 155 Y N 0.370 120.795 120.300 0.208 0.000 2.256 155 Y HA -0.165 4.385 4.550 0.000 0.000 0.288 155 Y C 1.733 177.763 175.900 0.216 0.000 1.155 155 Y CA 1.578 59.745 58.100 0.111 0.000 1.203 155 Y CB -0.862 37.417 38.460 -0.302 0.000 0.980 155 Y HN -0.232 nan 8.280 nan 0.000 0.530 156 F N -0.818 119.368 119.950 0.393 0.000 2.512 156 F HA -0.027 4.500 4.527 0.001 0.000 0.296 156 F C 2.457 178.439 175.800 0.304 0.000 1.110 156 F CA 1.355 59.545 58.000 0.318 0.000 1.446 156 F CB -0.568 38.742 39.000 0.516 0.000 1.092 156 F HN 0.100 nan 8.300 nan 0.000 0.554 157 T N -3.779 111.105 114.554 0.550 0.000 3.037 157 T HA -0.138 4.212 4.350 0.000 0.000 0.252 157 T C 1.901 176.718 174.700 0.196 0.000 1.073 157 T CA -0.061 62.278 62.100 0.398 0.000 1.091 157 T CB -0.740 68.357 68.868 0.381 0.000 0.935 157 T HN 0.484 nan 8.240 nan 0.000 0.488 158 W N 3.061 124.463 121.300 0.170 0.000 2.305 158 W HA -0.097 4.563 4.660 0.000 0.000 0.308 158 W C -1.688 174.811 176.519 -0.033 0.000 1.226 158 W CA 1.359 58.773 57.345 0.115 0.000 1.253 158 W CB -1.154 28.480 29.460 0.291 0.000 1.146 158 W HN 0.296 nan 8.180 nan 0.000 0.507 159 P HA -0.216 nan 4.420 nan 0.000 0.217 159 P C 2.031 179.132 177.300 -0.333 0.000 1.148 159 P CA 1.609 64.563 63.100 -0.244 0.000 0.828 159 P CB -0.477 31.177 31.700 -0.075 0.000 0.783 160 L N -1.321 119.656 121.223 -0.410 0.000 2.127 160 L HA -0.021 4.319 4.340 0.000 0.000 0.203 160 L C 2.185 178.694 176.870 -0.601 0.000 1.080 160 L CA 1.222 55.665 54.840 -0.661 0.000 0.768 160 L CB -0.503 40.986 42.059 -0.950 0.000 0.924 160 L HN -0.093 nan 8.230 nan 0.000 0.444 161 I N 0.288 120.519 120.570 -0.565 0.000 2.226 161 I HA -0.270 3.900 4.170 0.000 0.000 0.245 161 I C 2.702 178.422 176.117 -0.663 0.000 1.100 161 I CA 1.264 62.228 61.300 -0.560 0.000 1.374 161 I CB -0.421 37.253 38.000 -0.543 0.000 1.057 161 I HN 0.249 nan 8.210 nan 0.000 0.413 162 A N 0.609 122.856 122.820 -0.954 0.000 2.014 162 A HA -0.027 4.294 4.320 0.000 0.000 0.218 162 A C 2.555 179.944 177.584 -0.325 0.000 1.163 162 A CA 1.355 52.951 52.037 -0.735 0.000 0.652 162 A CB -0.651 17.825 19.000 -0.873 0.000 0.808 162 A HN 0.408 nan 8.150 nan 0.000 0.449 163 A N 0.183 122.845 122.820 -0.263 0.000 1.884 163 A HA -0.265 4.055 4.320 0.000 0.000 0.219 163 A C 1.769 179.344 177.584 -0.016 0.000 1.197 163 A CA 2.240 54.229 52.037 -0.080 0.000 0.637 163 A CB -0.609 18.402 19.000 0.017 0.000 0.827 163 A HN 0.444 nan 8.150 nan 0.000 0.450 164 D N -2.533 117.884 120.400 0.028 0.000 2.325 164 D HA 0.340 4.981 4.640 0.000 0.000 0.225 164 D C 0.925 177.218 176.300 -0.012 0.000 1.096 164 D CA 1.082 55.084 54.000 0.003 0.000 0.844 164 D CB -0.016 40.798 40.800 0.024 0.000 0.925 164 D HN 0.561 nan 8.370 nan 0.000 0.513 165 G N -1.268 107.520 108.800 -0.021 0.000 2.273 165 G HA2 -0.080 3.880 3.960 0.000 0.000 0.162 165 G HA3 -0.080 3.880 3.960 0.000 0.000 0.162 165 G C 0.717 175.652 174.900 0.058 0.000 1.006 165 G CA -0.235 44.886 45.100 0.036 0.000 0.704 165 G HN 0.522 nan 8.290 nan 0.000 0.487 166 G N 0.188 108.943 108.800 -0.076 0.000 2.544 166 G HA2 0.651 4.611 3.960 0.000 0.000 0.242 166 G HA3 0.651 4.611 3.960 0.000 0.000 0.242 166 G C -0.234 174.705 174.900 0.066 0.000 1.247 166 G CA 0.540 45.568 45.100 -0.120 0.000 0.840 166 G HN 1.466 nan 8.290 nan 0.000 0.578 167 Y N -2.048 118.363 120.300 0.184 0.000 2.655 167 Y HA 0.736 5.287 4.550 0.000 0.000 0.336 167 Y C 0.653 176.705 175.900 0.254 0.000 1.154 167 Y CA -0.808 57.458 58.100 0.277 0.000 1.055 167 Y CB 0.856 39.403 38.460 0.146 0.000 1.295 167 Y HN 0.663 nan 8.280 nan 0.000 0.465 168 A N 1.002 123.944 122.820 0.202 0.000 1.865 168 A HA 0.424 4.745 4.320 0.000 0.000 0.216 168 A C -0.477 176.813 177.584 -0.489 0.000 1.315 168 A CA 0.939 52.650 52.037 -0.542 0.000 0.605 168 A CB -0.383 17.868 19.000 -1.248 0.000 0.984 168 A HN 0.547 nan 8.150 nan 0.000 0.470 169 F N -0.833 119.215 119.950 0.163 0.000 2.540 169 F HA 0.540 5.067 4.527 0.000 0.000 0.317 169 F C -0.056 175.983 175.800 0.399 0.000 1.104 169 F CA -1.075 57.091 58.000 0.277 0.000 0.913 169 F CB 1.785 40.856 39.000 0.118 0.000 1.170 169 F HN 0.058 nan 8.300 nan 0.000 0.450 170 K N 1.993 122.683 120.400 0.483 0.000 2.368 170 K HA 0.128 4.448 4.320 0.000 0.000 0.282 170 K C -1.323 175.447 176.600 0.284 0.000 1.035 170 K CA -0.068 56.318 56.287 0.165 0.000 0.973 170 K CB 0.211 32.721 32.500 0.016 0.000 0.957 170 K HN 0.569 nan 8.250 nan 0.000 0.474 171 Y N 3.725 124.023 120.300 -0.004 0.000 2.436 171 Y HA 0.079 4.630 4.550 0.001 0.000 0.343 171 Y C 0.726 176.533 175.900 -0.154 0.000 1.008 171 Y CA 0.299 58.255 58.100 -0.241 0.000 1.241 171 Y CB 0.676 38.922 38.460 -0.356 0.000 1.153 171 Y HN 0.878 nan 8.280 nan 0.000 0.521 172 E N 2.719 122.677 120.200 -0.403 0.000 2.226 172 E HA -0.034 4.316 4.350 0.000 0.000 0.238 172 E C 0.589 176.927 176.600 -0.437 0.000 0.859 172 E CA 0.730 56.946 56.400 -0.307 0.000 1.114 172 E CB 0.225 29.794 29.700 -0.217 0.000 1.184 172 E HN 0.699 nan 8.360 nan 0.000 0.517 173 N N -0.869 117.551 118.700 -0.467 0.000 2.433 173 N HA 0.068 4.808 4.740 0.000 0.000 0.213 173 N C 1.215 176.442 175.510 -0.472 0.000 1.032 173 N CA 1.078 53.919 53.050 -0.347 0.000 1.047 173 N CB -0.296 38.064 38.487 -0.211 0.000 1.293 173 N HN 0.220 nan 8.380 nan 0.000 0.524 174 G N -0.151 108.385 108.800 -0.440 0.000 3.228 174 G HA2 0.147 4.107 3.960 0.000 0.000 0.245 174 G HA3 0.147 4.107 3.960 0.000 0.000 0.245 174 G C 0.148 174.746 174.900 -0.503 0.000 1.051 174 G CA -0.147 44.709 45.100 -0.407 0.000 0.809 174 G HN -0.065 nan 8.290 nan 0.000 0.531 175 K N 0.372 120.435 120.400 -0.562 0.000 2.095 175 K HA 0.389 4.709 4.320 0.000 0.000 0.252 175 K C -1.179 175.165 176.600 -0.426 0.000 0.977 175 K CA -0.656 55.440 56.287 -0.318 0.000 0.900 175 K CB 1.409 33.800 32.500 -0.181 0.000 1.060 175 K HN 0.085 nan 8.250 nan 0.000 0.449 176 Y N 0.685 121.002 120.300 0.028 0.000 2.316 176 Y HA 0.006 4.557 4.550 0.001 0.000 0.331 176 Y C 0.666 176.562 175.900 -0.006 0.000 1.083 176 Y CA -0.242 57.907 58.100 0.082 0.000 1.206 176 Y CB 0.756 39.254 38.460 0.063 0.000 1.195 176 Y HN 0.451 nan 8.280 nan 0.000 0.497 177 D N 4.566 125.067 120.400 0.169 0.000 2.339 177 D HA 0.050 4.690 4.640 0.000 0.000 0.241 177 D C 0.849 177.270 176.300 0.201 0.000 1.183 177 D CA -0.207 53.871 54.000 0.130 0.000 0.859 177 D CB 0.589 41.457 40.800 0.113 0.000 1.067 177 D HN 0.680 nan 8.370 nan 0.000 0.484 178 I N 0.779 121.403 120.570 0.090 0.000 3.444 178 I HA 0.033 4.203 4.170 0.000 0.000 0.287 178 I C 0.986 177.256 176.117 0.255 0.000 1.302 178 I CA 0.245 61.588 61.300 0.071 0.000 1.368 178 I CB 0.098 38.038 38.000 -0.100 0.000 1.048 178 I HN -0.039 nan 8.210 nan 0.000 0.487 179 K N 0.747 121.274 120.400 0.212 0.000 2.355 179 K HA 0.171 4.491 4.320 0.000 0.000 0.198 179 K C -0.106 176.622 176.600 0.213 0.000 1.039 179 K CA 0.252 56.653 56.287 0.190 0.000 1.075 179 K CB 0.128 32.703 32.500 0.124 0.000 0.870 179 K HN 0.298 nan 8.250 nan 0.000 0.540 180 D N 1.291 121.856 120.400 0.275 0.000 2.472 180 D HA 0.169 4.809 4.640 0.000 0.000 0.234 180 D C -1.177 175.367 176.300 0.407 0.000 1.088 180 D CA -0.446 53.729 54.000 0.291 0.000 0.882 180 D CB 0.568 41.523 40.800 0.258 0.000 1.037 180 D HN -0.316 nan 8.370 nan 0.000 0.520 181 V N 2.564 122.629 119.914 0.251 0.000 2.540 181 V HA 0.680 4.800 4.120 0.000 0.000 0.302 181 V C 1.037 177.012 176.094 -0.198 0.000 1.035 181 V CA -0.790 61.550 62.300 0.066 0.000 0.873 181 V CB 2.079 33.912 31.823 0.016 0.000 0.992 181 V HN 0.618 nan 8.190 nan 0.000 0.428 182 G N 2.203 110.611 108.800 -0.653 0.000 4.433 182 G HA2 0.327 4.287 3.960 0.000 0.000 0.304 182 G HA3 0.327 4.287 3.960 0.000 0.000 0.304 182 G C 0.641 175.280 174.900 -0.436 0.000 1.254 182 G CA 0.445 44.882 45.100 -1.106 0.000 0.999 182 G HN 0.832 nan 8.290 nan 0.000 0.576 183 V N -2.998 116.824 119.914 -0.153 0.000 3.649 183 V HA 0.259 4.379 4.120 0.000 0.000 0.275 183 V C 0.771 176.852 176.094 -0.022 0.000 1.281 183 V CA 1.133 63.439 62.300 0.011 0.000 1.143 183 V CB 0.616 32.494 31.823 0.092 0.000 0.892 183 V HN 0.176 nan 8.190 nan 0.000 0.441 184 D N 1.141 121.505 120.400 -0.060 0.000 2.620 184 D HA 0.158 4.798 4.640 0.000 0.000 0.260 184 D C 0.423 176.700 176.300 -0.038 0.000 1.367 184 D CA -0.195 53.786 54.000 -0.032 0.000 0.805 184 D CB 0.026 40.818 40.800 -0.014 0.000 1.096 184 D HN 0.720 nan 8.370 nan 0.000 0.488 185 N N -0.420 118.239 118.700 -0.068 0.000 2.418 185 N HA 0.332 5.072 4.740 0.000 0.000 0.283 185 N C 1.318 176.816 175.510 -0.019 0.000 1.267 185 N CA 0.017 53.042 53.050 -0.041 0.000 0.975 185 N CB 0.191 38.645 38.487 -0.055 0.000 1.167 185 N HN -0.135 nan 8.380 nan 0.000 0.581 186 A N -0.705 122.114 122.820 -0.001 0.000 1.933 186 A HA 0.043 4.364 4.320 0.000 0.000 0.218 186 A C 2.022 179.610 177.584 0.007 0.000 1.175 186 A CA 1.813 53.854 52.037 0.006 0.000 0.628 186 A CB -1.665 17.341 19.000 0.009 0.000 0.814 186 A HN 0.799 nan 8.150 nan 0.000 0.444 187 G N -0.461 108.339 108.800 0.000 0.000 2.440 187 G HA2 -0.015 3.945 3.960 0.000 0.000 0.218 187 G HA3 -0.015 3.945 3.960 0.000 0.000 0.218 187 G C 1.723 176.610 174.900 -0.022 0.000 1.154 187 G CA 1.472 46.571 45.100 -0.002 0.000 0.767 187 G HN 0.782 nan 8.290 nan 0.000 0.552 188 A N 0.633 123.418 122.820 -0.058 0.000 1.897 188 A HA 0.104 4.425 4.320 0.000 0.000 0.215 188 A C 2.296 179.851 177.584 -0.047 0.000 1.181 188 A CA 1.763 53.743 52.037 -0.093 0.000 0.620 188 A CB -0.280 18.671 19.000 -0.081 0.000 0.821 188 A HN 0.351 nan 8.150 nan 0.000 0.443 189 K N -0.090 120.302 120.400 -0.014 0.000 2.097 189 K HA -0.076 4.244 4.320 0.000 0.000 0.206 189 K C 2.287 178.911 176.600 0.040 0.000 1.049 189 K CA 1.089 57.381 56.287 0.009 0.000 0.933 189 K CB -0.319 32.190 32.500 0.015 0.000 0.717 189 K HN 0.438 nan 8.250 nan 0.000 0.442 190 A N 1.239 124.103 122.820 0.073 0.000 1.877 190 A HA -0.106 4.214 4.320 0.000 0.000 0.216 190 A C 2.441 180.150 177.584 0.207 0.000 1.186 190 A CA 1.978 54.120 52.037 0.174 0.000 0.620 190 A CB -1.210 17.904 19.000 0.190 0.000 0.822 190 A HN 0.429 nan 8.150 nan 0.000 0.443 191 G N -0.675 108.163 108.800 0.064 0.000 2.408 191 G HA2 -0.077 3.883 3.960 0.000 0.000 0.217 191 G HA3 -0.077 3.883 3.960 0.000 0.000 0.217 191 G C 1.456 176.206 174.900 -0.249 0.000 1.150 191 G CA 1.200 46.126 45.100 -0.291 0.000 0.776 191 G HN 0.441 nan 8.290 nan 0.000 0.542 192 L N 0.657 121.815 121.223 -0.108 0.000 2.131 192 L HA 0.150 4.491 4.340 0.000 0.000 0.206 192 L C 2.869 179.724 176.870 -0.024 0.000 1.087 192 L CA 1.956 56.755 54.840 -0.068 0.000 0.767 192 L CB -0.843 41.198 42.059 -0.029 0.000 0.917 192 L HN 0.130 nan 8.230 nan 0.000 0.441 193 T N -0.441 114.123 114.554 0.017 0.000 2.684 193 T HA -0.256 4.095 4.350 0.000 0.000 0.267 193 T C 1.658 176.389 174.700 0.051 0.000 1.036 193 T CA 2.047 64.173 62.100 0.043 0.000 1.148 193 T CB -0.551 68.365 68.868 0.081 0.000 0.863 193 T HN 0.357 nan 8.240 nan 0.000 0.436 194 F N 1.367 121.283 119.950 -0.058 0.000 2.091 194 F HA -0.122 4.405 4.527 0.000 0.000 0.299 194 F C 2.004 177.748 175.800 -0.094 0.000 1.103 194 F CA 1.071 59.025 58.000 -0.076 0.000 1.228 194 F CB -0.457 38.397 39.000 -0.243 0.000 0.984 194 F HN 0.068 nan 8.300 nan 0.000 0.477 195 L N -0.401 120.784 121.223 -0.062 0.000 2.056 195 L HA -0.115 4.225 4.340 0.000 0.000 0.207 195 L C 2.143 178.960 176.870 -0.088 0.000 1.078 195 L CA 1.464 56.261 54.840 -0.071 0.000 0.749 195 L CB -0.793 41.243 42.059 -0.039 0.000 0.901 195 L HN 0.033 nan 8.230 nan 0.000 0.433 196 V N -0.174 119.699 119.914 -0.070 0.000 2.427 196 V HA -0.247 3.873 4.120 0.000 0.000 0.248 196 V C 2.156 178.207 176.094 -0.071 0.000 1.051 196 V CA 1.819 64.088 62.300 -0.053 0.000 1.048 196 V CB -0.781 31.024 31.823 -0.029 0.000 0.666 196 V HN 0.445 nan 8.190 nan 0.000 0.456 197 D N 0.063 120.396 120.400 -0.112 0.000 2.178 197 D HA -0.099 4.541 4.640 0.000 0.000 0.201 197 D C 2.110 178.340 176.300 -0.116 0.000 0.980 197 D CA 0.978 54.906 54.000 -0.120 0.000 0.842 197 D CB -0.200 40.505 40.800 -0.158 0.000 0.948 197 D HN 0.333 nan 8.370 nan 0.000 0.472 198 L N 0.153 121.269 121.223 -0.177 0.000 2.131 198 L HA -0.125 4.215 4.340 0.000 0.000 0.210 198 L C 2.259 179.146 176.870 0.027 0.000 1.092 198 L CA 0.744 55.564 54.840 -0.032 0.000 0.759 198 L CB -0.171 41.868 42.059 -0.034 0.000 0.903 198 L HN 0.060 nan 8.230 nan 0.000 0.435 199 I N -0.886 119.666 120.570 -0.030 0.000 2.429 199 I HA -0.183 3.988 4.170 0.000 0.000 0.247 199 I C 2.414 178.497 176.117 -0.056 0.000 1.099 199 I CA 0.683 61.960 61.300 -0.039 0.000 1.422 199 I CB -0.181 37.794 38.000 -0.043 0.000 1.112 199 I HN 0.080 nan 8.210 nan 0.000 0.430 200 K N 1.010 121.380 120.400 -0.051 0.000 2.089 200 K HA -0.178 4.142 4.320 0.000 0.000 0.210 200 K C 0.958 177.514 176.600 -0.074 0.000 1.048 200 K CA 1.473 57.730 56.287 -0.051 0.000 0.926 200 K CB -0.245 32.233 32.500 -0.038 0.000 0.714 200 K HN 0.293 nan 8.250 nan 0.000 0.448 201 N N 0.907 119.552 118.700 -0.092 0.000 2.322 201 N HA 0.034 4.774 4.740 0.000 0.000 0.216 201 N C -0.677 174.576 175.510 -0.428 0.000 1.144 201 N CA 0.234 53.178 53.050 -0.177 0.000 0.830 201 N CB 0.759 39.209 38.487 -0.061 0.000 1.034 201 N HN 0.060 nan 8.380 nan 0.000 0.484 202 K N -0.861 119.377 120.400 -0.271 0.000 3.069 202 K HA -0.211 4.109 4.320 0.000 0.000 0.267 202 K C 0.086 176.515 176.600 -0.286 0.000 1.082 202 K CA 0.654 56.795 56.287 -0.243 0.000 0.782 202 K CB -1.883 30.499 32.500 -0.196 0.000 1.230 202 K HN 0.543 nan 8.250 nan 0.000 0.488 203 H N -0.736 118.327 119.070 -0.011 0.000 2.544 203 H HA 0.217 4.773 4.556 0.000 0.000 0.269 203 H C 0.952 176.291 175.328 0.018 0.000 0.970 203 H CA 0.943 56.997 56.048 0.010 0.000 1.219 203 H CB 0.261 30.033 29.762 0.016 0.000 1.421 203 H HN 0.390 nan 8.280 nan 0.000 0.555 204 M N -1.599 118.043 119.600 0.071 0.000 2.949 204 M HA 0.385 4.865 4.480 0.000 0.000 0.270 204 M C -1.887 174.398 176.300 -0.026 0.000 1.221 204 M CA -1.146 54.167 55.300 0.022 0.000 0.818 204 M CB 2.106 34.716 32.600 0.017 0.000 1.635 204 M HN -0.272 nan 8.290 nan 0.000 0.492 205 N N 0.375 119.048 118.700 -0.046 0.000 2.405 205 N HA 0.547 5.287 4.740 0.000 0.000 0.299 205 N C 0.485 175.954 175.510 -0.068 0.000 1.075 205 N CA -0.024 52.995 53.050 -0.051 0.000 0.884 205 N CB 2.016 40.479 38.487 -0.040 0.000 1.194 205 N HN 0.855 nan 8.380 nan 0.000 0.491 206 A N 0.797 123.584 122.820 -0.055 0.000 2.131 206 A HA -0.176 4.144 4.320 0.000 0.000 0.220 206 A C 1.214 178.767 177.584 -0.052 0.000 1.158 206 A CA 1.459 53.464 52.037 -0.053 0.000 0.665 206 A CB -0.288 18.691 19.000 -0.035 0.000 0.795 206 A HN 0.775 nan 8.150 nan 0.000 0.460 207 D N -1.401 118.971 120.400 -0.047 0.000 2.349 207 D HA -0.000 4.640 4.640 0.000 0.000 0.214 207 D C -0.155 176.118 176.300 -0.046 0.000 1.063 207 D CA 0.261 54.240 54.000 -0.036 0.000 0.847 207 D CB -0.697 40.089 40.800 -0.023 0.000 0.933 207 D HN 0.157 nan 8.370 nan 0.000 0.513 208 T N 2.520 117.030 114.554 -0.074 0.000 2.867 208 T HA 0.196 4.547 4.350 0.000 0.000 0.297 208 T C 0.078 174.724 174.700 -0.090 0.000 0.989 208 T CA 0.096 62.144 62.100 -0.087 0.000 1.159 208 T CB 1.002 69.793 68.868 -0.128 0.000 0.928 208 T HN 0.383 nan 8.240 nan 0.000 0.538 209 D N 1.368 121.733 120.400 -0.058 0.000 2.668 209 D HA 0.162 4.803 4.640 0.000 0.000 0.249 209 D C 0.985 177.262 176.300 -0.037 0.000 1.150 209 D CA -0.909 53.072 54.000 -0.031 0.000 1.090 209 D CB 0.031 40.843 40.800 0.019 0.000 1.244 209 D HN 0.346 nan 8.370 nan 0.000 0.636 210 Y N 0.302 120.547 120.300 -0.092 0.000 2.184 210 Y HA -0.099 4.451 4.550 0.000 0.000 0.290 210 Y C 2.450 178.337 175.900 -0.021 0.000 1.129 210 Y CA 2.256 60.300 58.100 -0.094 0.000 1.144 210 Y CB -0.235 38.197 38.460 -0.046 0.000 0.995 210 Y HN 0.293 nan 8.280 nan 0.000 0.513 211 S N 0.322 116.121 115.700 0.165 0.000 2.356 211 S HA -0.190 4.280 4.470 0.000 0.000 0.223 211 S C 1.841 176.445 174.600 0.007 0.000 1.032 211 S CA 1.631 59.889 58.200 0.098 0.000 1.005 211 S CB -0.482 62.781 63.200 0.105 0.000 0.867 211 S HN 0.337 nan 8.310 nan 0.000 0.449 212 I N 2.078 122.645 120.570 -0.006 0.000 2.163 212 I HA -0.156 4.014 4.170 0.000 0.000 0.243 212 I C 2.507 178.605 176.117 -0.031 0.000 1.085 212 I CA 1.042 62.334 61.300 -0.014 0.000 1.347 212 I CB -1.038 36.949 38.000 -0.021 0.000 1.044 212 I HN 0.253 nan 8.210 nan 0.000 0.408 213 A N -0.675 122.097 122.820 -0.080 0.000 1.968 213 A HA -0.199 4.121 4.320 0.000 0.000 0.217 213 A C 2.362 179.909 177.584 -0.061 0.000 1.169 213 A CA 1.562 53.555 52.037 -0.073 0.000 0.638 213 A CB -0.600 18.325 19.000 -0.126 0.000 0.812 213 A HN 0.517 nan 8.150 nan 0.000 0.446 214 E N 0.001 120.117 120.200 -0.139 0.000 2.072 214 E HA -0.025 4.325 4.350 0.000 0.000 0.190 214 E C 2.076 178.694 176.600 0.031 0.000 0.982 214 E CA 0.905 57.248 56.400 -0.094 0.000 0.803 214 E CB -0.256 29.348 29.700 -0.159 0.000 0.755 214 E HN 0.481 nan 8.360 nan 0.000 0.453 215 A N 1.390 124.222 122.820 0.019 0.000 1.877 215 A HA -0.096 4.224 4.320 0.000 0.000 0.216 215 A C 2.445 180.049 177.584 0.032 0.000 1.186 215 A CA 1.825 53.880 52.037 0.031 0.000 0.620 215 A CB -0.924 18.090 19.000 0.023 0.000 0.822 215 A HN 0.426 nan 8.150 nan 0.000 0.443 216 A N -1.207 121.636 122.820 0.037 0.000 1.883 216 A HA -0.105 4.215 4.320 0.000 0.000 0.217 216 A C 2.088 179.700 177.584 0.048 0.000 1.186 216 A CA 1.743 53.802 52.037 0.038 0.000 0.624 216 A CB -0.754 18.274 19.000 0.047 0.000 0.822 216 A HN 0.680 nan 8.150 nan 0.000 0.444 217 F N 0.978 120.910 119.950 -0.030 0.000 2.146 217 F HA -0.116 4.412 4.527 0.002 0.000 0.298 217 F C 2.009 177.788 175.800 -0.035 0.000 1.096 217 F CA 1.994 59.976 58.000 -0.030 0.000 1.275 217 F CB -0.267 38.706 39.000 -0.046 0.000 1.008 217 F HN 0.281 nan 8.300 nan 0.000 0.480 218 N N -0.247 118.475 118.700 0.038 0.000 2.463 218 N HA -0.071 4.669 4.740 0.000 0.000 0.181 218 N C 1.079 176.537 175.510 -0.087 0.000 1.078 218 N CA 0.296 53.333 53.050 -0.021 0.000 0.902 218 N CB 0.021 38.549 38.487 0.069 0.000 0.970 218 N HN 0.341 nan 8.380 nan 0.000 0.451 219 K N 0.104 120.454 120.400 -0.082 0.000 2.444 219 K HA 0.106 4.426 4.320 0.000 0.000 0.193 219 K C 0.892 177.421 176.600 -0.119 0.000 1.024 219 K CA 0.164 56.405 56.287 -0.077 0.000 1.077 219 K CB 0.573 33.049 32.500 -0.041 0.000 0.833 219 K HN 0.112 nan 8.250 nan 0.000 0.517 220 G N 2.072 110.745 108.800 -0.212 0.000 2.143 220 G HA2 -0.304 3.656 3.960 0.000 0.000 0.248 220 G HA3 -0.304 3.656 3.960 0.000 0.000 0.248 220 G C 0.452 175.269 174.900 -0.139 0.000 0.991 220 G CA 0.568 45.533 45.100 -0.226 0.000 0.689 220 G HN 0.478 nan 8.290 nan 0.000 0.522 221 E N -0.902 119.239 120.200 -0.099 0.000 2.170 221 E HA 0.107 4.457 4.350 0.000 0.000 0.191 221 E C 1.213 177.803 176.600 -0.017 0.000 0.981 221 E CA 1.028 57.402 56.400 -0.043 0.000 0.830 221 E CB 0.309 29.998 29.700 -0.020 0.000 0.775 221 E HN 0.353 nan 8.360 nan 0.000 0.470 222 T N -1.131 113.418 114.554 -0.008 0.000 2.885 222 T HA 0.477 4.828 4.350 0.000 0.000 0.285 222 T C 0.393 175.137 174.700 0.073 0.000 1.019 222 T CA -0.247 61.891 62.100 0.063 0.000 1.010 222 T CB 1.692 70.639 68.868 0.131 0.000 1.022 222 T HN 0.022 nan 8.240 nan 0.000 0.466 223 A N 4.291 127.178 122.820 0.111 0.000 2.072 223 A HA 0.435 4.755 4.320 0.000 0.000 0.216 223 A C 0.764 178.540 177.584 0.320 0.000 1.156 223 A CA 0.660 52.776 52.037 0.132 0.000 0.701 223 A CB -0.155 18.909 19.000 0.107 0.000 0.816 223 A HN 0.736 nan 8.150 nan 0.000 0.458 224 M N -1.988 117.815 119.600 0.339 0.000 2.531 224 M HA 0.472 4.953 4.480 0.000 0.000 0.286 224 M C -0.650 175.787 176.300 0.228 0.000 1.232 224 M CA -0.204 55.281 55.300 0.308 0.000 0.877 224 M CB 2.650 35.334 32.600 0.139 0.000 1.726 224 M HN 0.077 nan 8.290 nan 0.000 0.463 225 T N 1.135 115.678 114.554 -0.018 0.000 2.816 225 T HA 0.752 5.103 4.350 0.000 0.000 0.299 225 T C -1.942 172.701 174.700 -0.094 0.000 1.230 225 T CA -0.563 61.505 62.100 -0.053 0.000 1.007 225 T CB 1.394 70.130 68.868 -0.221 0.000 1.289 225 T HN 0.568 nan 8.240 nan 0.000 0.508 226 I N 3.639 124.207 120.570 -0.004 0.000 2.410 226 I HA 0.523 4.693 4.170 0.000 0.000 0.286 226 I C -0.206 176.008 176.117 0.160 0.000 1.009 226 I CA -0.716 60.582 61.300 -0.004 0.000 1.111 226 I CB 1.426 39.336 38.000 -0.150 0.000 1.262 226 I HN 0.484 nan 8.210 nan 0.000 0.443 227 N N 3.174 121.912 118.700 0.063 0.000 3.106 227 N HA 0.598 5.339 4.740 0.000 0.000 0.253 227 N C -0.957 174.413 175.510 -0.233 0.000 1.506 227 N CA -0.354 52.746 53.050 0.085 0.000 0.876 227 N CB 2.580 41.059 38.487 -0.012 0.000 1.452 227 N HN 0.628 nan 8.380 nan 0.000 0.542 228 G N -0.264 108.056 108.800 -0.798 0.000 2.735 228 G HA2 0.513 4.473 3.960 0.000 0.000 0.301 228 G HA3 0.513 4.473 3.960 0.000 0.000 0.301 228 G C -2.076 171.775 174.900 -1.749 0.000 1.279 228 G CA -1.149 43.161 45.100 -1.316 0.000 1.019 228 G HN 0.312 nan 8.290 nan 0.000 0.497 229 P HA -0.063 nan 4.420 nan 0.000 0.222 229 P C 1.202 177.720 177.300 -1.304 0.000 1.147 229 P CA 1.093 62.942 63.100 -2.085 0.000 0.790 229 P CB 0.011 30.853 31.700 -1.430 0.000 0.780 230 W N -0.532 120.478 121.300 -0.482 0.000 2.525 230 W HA 0.225 4.885 4.660 0.000 0.000 0.259 230 W C 1.755 178.188 176.519 -0.144 0.000 1.253 230 W CA 0.706 57.899 57.345 -0.253 0.000 1.262 230 W CB -1.736 27.626 29.460 -0.164 0.000 1.122 230 W HN -0.136 nan 8.180 nan 0.000 0.607 231 A N 0.038 122.559 122.820 -0.497 0.000 2.132 231 A HA 0.064 4.384 4.320 0.000 0.000 0.213 231 A C 1.543 179.130 177.584 0.005 0.000 1.154 231 A CA 0.637 52.605 52.037 -0.115 0.000 0.753 231 A CB -1.078 17.835 19.000 -0.145 0.000 0.826 231 A HN 0.365 nan 8.150 nan 0.000 0.469 232 W N 0.307 121.527 121.300 -0.135 0.000 2.338 232 W HA -0.118 4.542 4.660 -0.000 0.000 0.304 232 W C 2.633 179.133 176.519 -0.031 0.000 1.212 232 W CA 0.616 57.898 57.345 -0.106 0.000 1.264 232 W CB -1.579 27.888 29.460 0.012 0.000 1.142 232 W HN 0.351 nan 8.180 nan 0.000 0.512 233 S N 0.633 116.470 115.700 0.228 0.000 2.378 233 S HA -0.246 4.224 4.470 0.000 0.000 0.229 233 S C 1.729 176.395 174.600 0.111 0.000 1.052 233 S CA 2.071 60.362 58.200 0.152 0.000 1.084 233 S CB -0.376 62.884 63.200 0.099 0.000 0.950 233 S HN 0.217 nan 8.310 nan 0.000 0.440 234 N N 0.967 119.722 118.700 0.092 0.000 2.270 234 N HA 0.085 4.825 4.740 0.000 0.000 0.181 234 N C 1.634 177.180 175.510 0.059 0.000 1.016 234 N CA 0.866 53.961 53.050 0.076 0.000 0.870 234 N CB -0.418 38.123 38.487 0.089 0.000 0.979 234 N HN 0.489 nan 8.380 nan 0.000 0.431 235 I N 0.664 121.247 120.570 0.022 0.000 2.315 235 I HA -0.193 3.977 4.170 0.000 0.000 0.248 235 I C 1.209 177.363 176.117 0.061 0.000 1.117 235 I CA 1.018 62.296 61.300 -0.037 0.000 1.404 235 I CB -0.228 37.541 38.000 -0.385 0.000 1.071 235 I HN -0.062 nan 8.210 nan 0.000 0.419 236 D N 0.691 121.171 120.400 0.134 0.000 2.219 236 D HA -0.131 4.509 4.640 0.000 0.000 0.205 236 D C 2.290 178.657 176.300 0.112 0.000 0.970 236 D CA 1.888 56.002 54.000 0.189 0.000 0.851 236 D CB -0.192 40.718 40.800 0.183 0.000 0.943 236 D HN 0.421 nan 8.370 nan 0.000 0.488 237 T N -2.824 111.780 114.554 0.084 0.000 3.067 237 T HA 0.055 4.405 4.350 0.000 0.000 0.261 237 T C 1.855 176.584 174.700 0.047 0.000 1.110 237 T CA 0.389 62.524 62.100 0.059 0.000 1.113 237 T CB 0.029 68.928 68.868 0.051 0.000 0.917 237 T HN -0.168 nan 8.240 nan 0.000 0.499 238 S N 1.152 116.882 115.700 0.050 0.000 2.562 238 S HA 0.172 4.642 4.470 0.000 0.000 0.221 238 S C 0.596 175.212 174.600 0.028 0.000 0.975 238 S CA -0.087 58.131 58.200 0.030 0.000 0.918 238 S CB -0.268 62.944 63.200 0.021 0.000 0.772 238 S HN 0.489 nan 8.310 nan 0.000 0.531 239 K N 0.695 121.127 120.400 0.053 0.000 3.020 239 K HA -0.122 4.198 4.320 0.000 0.000 0.266 239 K C -0.486 176.138 176.600 0.040 0.000 1.067 239 K CA 0.212 56.529 56.287 0.050 0.000 0.780 239 K CB -2.467 30.047 32.500 0.022 0.000 1.220 239 K HN 0.209 nan 8.250 nan 0.000 0.483 240 V N 1.184 121.133 119.914 0.058 0.000 2.637 240 V HA 0.042 4.162 4.120 0.000 0.000 0.296 240 V C 0.853 177.014 176.094 0.112 0.000 1.046 240 V CA -0.561 61.751 62.300 0.020 0.000 1.066 240 V CB 1.203 32.981 31.823 -0.074 0.000 0.968 240 V HN 0.314 nan 8.190 nan 0.000 0.483 241 N N 4.688 123.398 118.700 0.016 0.000 2.448 241 N HA 0.193 4.933 4.740 0.000 0.000 0.250 241 N C -0.886 174.603 175.510 -0.036 0.000 1.136 241 N CA -0.197 52.833 53.050 -0.033 0.000 0.953 241 N CB -0.101 38.342 38.487 -0.074 0.000 1.251 241 N HN 0.595 nan 8.380 nan 0.000 0.502 242 Y N 0.490 120.694 120.300 -0.160 0.000 2.509 242 Y HA 0.876 5.425 4.550 -0.001 0.000 0.341 242 Y C 0.329 176.003 175.900 -0.377 0.000 1.038 242 Y CA -1.416 56.547 58.100 -0.229 0.000 1.089 242 Y CB 0.897 39.353 38.460 -0.007 0.000 1.241 242 Y HN 0.254 nan 8.280 nan 0.000 0.468 243 G N 0.810 109.274 108.800 -0.561 0.000 2.568 243 G HA2 0.642 4.602 3.960 0.000 0.000 0.313 243 G HA3 0.642 4.602 3.960 0.000 0.000 0.313 243 G C -1.978 172.899 174.900 -0.039 0.000 1.227 243 G CA -1.257 43.583 45.100 -0.434 0.000 0.979 243 G HN 0.707 nan 8.290 nan 0.000 0.486 244 V N -0.073 119.877 119.914 0.060 0.000 2.569 244 V HA 0.713 4.834 4.120 0.000 0.000 0.301 244 V C 0.026 176.182 176.094 0.104 0.000 1.044 244 V CA -0.470 61.882 62.300 0.088 0.000 0.874 244 V CB 1.295 33.073 31.823 -0.076 0.000 1.002 244 V HN 1.004 nan 8.190 nan 0.000 0.424 245 T N 2.730 117.349 114.554 0.108 0.000 2.654 245 T HA 0.631 4.981 4.350 0.000 0.000 0.289 245 T C -0.660 174.032 174.700 -0.013 0.000 1.062 245 T CA -0.323 61.795 62.100 0.031 0.000 1.041 245 T CB 1.910 70.764 68.868 -0.023 0.000 1.417 245 T HN 0.340 nan 8.240 nan 0.000 0.510 246 V N 2.748 122.634 119.914 -0.045 0.000 2.872 246 V HA 0.243 4.364 4.120 0.000 0.000 0.307 246 V C 0.687 176.730 176.094 -0.086 0.000 1.072 246 V CA -0.153 62.116 62.300 -0.052 0.000 1.148 246 V CB 0.131 31.921 31.823 -0.054 0.000 0.954 246 V HN 0.640 nan 8.190 nan 0.000 0.490 247 L N 5.536 126.717 121.223 -0.070 0.000 2.473 247 L HA 0.262 4.602 4.340 0.000 0.000 0.268 247 L C -1.998 174.791 176.870 -0.136 0.000 1.215 247 L CA -1.323 53.455 54.840 -0.104 0.000 0.823 247 L CB 0.089 42.135 42.059 -0.022 0.000 1.099 247 L HN 0.481 nan 8.230 nan 0.000 0.483 248 P HA 0.121 nan 4.420 nan 0.000 0.274 248 P C -0.609 176.682 177.300 -0.015 0.000 1.237 248 P CA -0.525 62.388 63.100 -0.312 0.000 0.793 248 P CB 0.524 31.772 31.700 -0.753 0.000 0.977 249 T N -1.351 113.231 114.554 0.047 0.000 2.849 249 T HA 0.562 4.912 4.350 0.000 0.000 0.284 249 T C -0.751 174.161 174.700 0.354 0.000 1.004 249 T CA -0.326 61.869 62.100 0.158 0.000 1.021 249 T CB 0.280 69.178 68.868 0.049 0.000 1.013 249 T HN 0.238 nan 8.240 nan 0.000 0.527 250 F N 0.975 120.964 119.950 0.064 0.000 2.557 250 F HA 0.471 4.998 4.527 0.001 0.000 0.316 250 F C 0.354 176.091 175.800 -0.105 0.000 1.141 250 F CA -1.457 56.506 58.000 -0.062 0.000 0.922 250 F CB 1.432 40.290 39.000 -0.236 0.000 1.194 250 F HN 0.880 nan 8.300 nan 0.000 0.443 251 K N 4.383 124.356 120.400 -0.711 0.000 3.012 251 K HA -0.214 4.107 4.320 0.000 0.000 0.259 251 K C 0.922 177.367 176.600 -0.258 0.000 0.989 251 K CA 1.020 56.984 56.287 -0.539 0.000 0.728 251 K CB -1.640 30.444 32.500 -0.694 0.000 1.260 251 K HN 1.459 nan 8.250 nan 0.000 0.480 252 G N -0.828 107.884 108.800 -0.148 0.000 2.176 252 G HA2 -0.287 3.674 3.960 0.000 0.000 0.253 252 G HA3 -0.287 3.674 3.960 0.000 0.000 0.253 252 G C -0.192 174.672 174.900 -0.060 0.000 0.979 252 G CA 0.393 45.440 45.100 -0.088 0.000 0.641 252 G HN 0.290 nan 8.290 nan 0.000 0.530 253 Q N 0.470 120.239 119.800 -0.052 0.000 2.309 253 Q HA 0.496 4.837 4.340 0.000 0.000 0.264 253 Q C -2.739 173.273 176.000 0.020 0.000 1.008 253 Q CA -2.141 53.648 55.803 -0.024 0.000 0.853 253 Q CB 2.027 30.745 28.738 -0.034 0.000 1.314 253 Q HN 0.172 nan 8.270 nan 0.000 0.448 254 P HA 0.015 nan 4.420 nan 0.000 0.266 254 P C -0.357 176.965 177.300 0.037 0.000 1.195 254 P CA 0.264 63.377 63.100 0.022 0.000 0.768 254 P CB 0.531 32.230 31.700 -0.001 0.000 0.838 255 S N 2.289 118.034 115.700 0.074 0.000 2.568 255 S HA 0.084 4.554 4.470 0.000 0.000 0.282 255 S C 0.337 174.928 174.600 -0.016 0.000 1.338 255 S CA 0.202 58.432 58.200 0.050 0.000 1.045 255 S CB -0.099 63.190 63.200 0.149 0.000 0.873 255 S HN 0.274 nan 8.310 nan 0.000 0.516 256 K N 2.944 123.294 120.400 -0.082 0.000 2.679 256 K HA 0.291 4.611 4.320 0.000 0.000 0.188 256 K C -2.677 173.888 176.600 -0.059 0.000 1.055 256 K CA -1.655 54.587 56.287 -0.074 0.000 1.006 256 K CB 1.216 33.652 32.500 -0.106 0.000 1.317 256 K HN 0.341 nan 8.250 nan 0.000 0.584 257 P HA -0.040 nan 4.420 nan 0.000 0.269 257 P C -0.516 176.936 177.300 0.254 0.000 1.209 257 P CA -0.211 62.943 63.100 0.090 0.000 0.776 257 P CB 0.488 32.199 31.700 0.019 0.000 0.876 258 F N 1.890 122.054 119.950 0.357 0.000 2.506 258 F HA 0.064 4.591 4.527 0.000 0.000 0.371 258 F C 0.656 176.627 175.800 0.284 0.000 1.078 258 F CA -0.279 57.913 58.000 0.319 0.000 1.195 258 F CB 0.149 39.350 39.000 0.336 0.000 1.099 258 F HN -0.006 nan 8.300 nan 0.000 0.548 259 V N 4.315 124.529 119.914 0.501 0.000 2.498 259 V HA 0.559 4.679 4.120 0.000 0.000 0.279 259 V C 0.609 176.943 176.094 0.401 0.000 1.048 259 V CA -0.570 61.953 62.300 0.373 0.000 0.967 259 V CB 0.995 32.984 31.823 0.277 0.000 0.988 259 V HN 0.854 nan 8.190 nan 0.000 0.473 260 G N 3.190 112.203 108.800 0.354 0.000 2.416 260 G HA2 0.590 4.550 3.960 0.000 0.000 0.329 260 G HA3 0.590 4.550 3.960 0.000 0.000 0.329 260 G C -1.136 173.929 174.900 0.276 0.000 1.173 260 G CA -0.479 44.805 45.100 0.306 0.000 0.929 260 G HN 0.538 nan 8.290 nan 0.000 0.475 261 V N 3.199 123.338 119.914 0.375 0.000 2.334 261 V HA 0.205 4.325 4.120 0.000 0.000 0.281 261 V C 0.128 176.247 176.094 0.041 0.000 1.016 261 V CA -0.777 61.576 62.300 0.088 0.000 0.832 261 V CB 1.079 32.792 31.823 -0.185 0.000 0.999 261 V HN 0.719 nan 8.190 nan 0.000 0.439 262 L N 6.006 127.235 121.223 0.010 0.000 2.584 262 L HA 0.288 4.628 4.340 0.000 0.000 0.272 262 L C 0.334 177.187 176.870 -0.029 0.000 1.195 262 L CA 1.309 56.154 54.840 0.008 0.000 0.920 262 L CB 0.369 42.465 42.059 0.061 0.000 1.173 262 L HN 0.715 nan 8.230 nan 0.000 0.489 263 S N 3.466 119.102 115.700 -0.106 0.000 2.570 263 S HA 0.910 5.380 4.470 0.000 0.000 0.286 263 S C -0.771 173.658 174.600 -0.285 0.000 1.099 263 S CA -0.355 57.667 58.200 -0.297 0.000 0.913 263 S CB 1.851 64.626 63.200 -0.707 0.000 1.085 263 S HN 0.938 nan 8.310 nan 0.000 0.480 264 A N 1.184 123.789 122.820 -0.359 0.000 2.319 264 A HA 0.821 5.142 4.320 0.000 0.000 0.310 264 A C 0.074 177.652 177.584 -0.010 0.000 1.152 264 A CA -0.621 51.106 52.037 -0.516 0.000 0.783 264 A CB 0.797 19.180 19.000 -1.027 0.000 1.184 264 A HN 0.928 nan 8.150 nan 0.000 0.474 265 G N 1.056 109.955 108.800 0.164 0.000 2.448 265 G HA2 0.597 4.557 3.960 0.000 0.000 0.324 265 G HA3 0.597 4.557 3.960 0.000 0.000 0.324 265 G C -0.767 174.166 174.900 0.054 0.000 1.203 265 G CA -0.621 44.625 45.100 0.243 0.000 0.954 265 G HN 0.674 nan 8.290 nan 0.000 0.480 266 I N 1.599 122.218 120.570 0.081 0.000 2.336 266 I HA 0.141 4.311 4.170 0.000 0.000 0.292 266 I C 0.055 176.192 176.117 0.034 0.000 0.991 266 I CA -0.969 60.355 61.300 0.041 0.000 1.227 266 I CB 1.601 39.645 38.000 0.074 0.000 1.366 266 I HN 0.323 nan 8.210 nan 0.000 0.466 267 N N 4.836 123.546 118.700 0.017 0.000 2.414 267 N HA 0.009 4.749 4.740 0.000 0.000 0.268 267 N C 0.955 176.474 175.510 0.015 0.000 1.286 267 N CA 0.323 53.408 53.050 0.059 0.000 0.896 267 N CB 1.326 39.827 38.487 0.024 0.000 1.093 267 N HN 0.787 nan 8.380 nan 0.000 0.480 268 A N 3.896 126.725 122.820 0.015 0.000 2.084 268 A HA -0.100 4.221 4.320 0.000 0.000 0.221 268 A C 1.651 179.220 177.584 -0.025 0.000 1.161 268 A CA 1.792 53.828 52.037 -0.001 0.000 0.653 268 A CB -0.408 18.591 19.000 -0.002 0.000 0.802 268 A HN 0.740 nan 8.150 nan 0.000 0.457 269 A N -0.894 121.896 122.820 -0.050 0.000 2.337 269 A HA 0.450 4.770 4.320 0.000 0.000 0.227 269 A C 1.001 178.552 177.584 -0.056 0.000 1.259 269 A CA 0.450 52.449 52.037 -0.063 0.000 0.870 269 A CB -0.351 18.588 19.000 -0.101 0.000 0.927 269 A HN 0.307 nan 8.150 nan 0.000 0.497 270 S N 1.275 116.950 115.700 -0.041 0.000 2.513 270 S HA 0.384 4.855 4.470 0.000 0.000 0.276 270 S C -1.543 173.042 174.600 -0.025 0.000 1.254 270 S CA -1.307 56.870 58.200 -0.039 0.000 1.053 270 S CB 0.818 63.998 63.200 -0.033 0.000 0.958 270 S HN 0.321 nan 8.310 nan 0.000 0.491 271 P HA 0.101 nan 4.420 nan 0.000 0.253 271 P C -0.279 177.017 177.300 -0.007 0.000 1.281 271 P CA 0.337 63.428 63.100 -0.015 0.000 0.792 271 P CB -0.039 31.651 31.700 -0.018 0.000 1.193 272 N N -0.046 118.649 118.700 -0.007 0.000 2.377 272 N HA 0.109 4.849 4.740 0.000 0.000 0.259 272 N C 0.987 176.504 175.510 0.012 0.000 1.332 272 N CA -0.268 52.783 53.050 0.002 0.000 0.877 272 N CB 0.597 39.078 38.487 -0.011 0.000 1.299 272 N HN 0.137 nan 8.380 nan 0.000 0.501 273 K N 1.065 121.474 120.400 0.015 0.000 2.113 273 K HA -0.192 4.128 4.320 0.000 0.000 0.208 273 K C 1.238 177.864 176.600 0.043 0.000 1.047 273 K CA 1.615 57.919 56.287 0.029 0.000 0.928 273 K CB 0.255 32.773 32.500 0.030 0.000 0.716 273 K HN 0.208 nan 8.250 nan 0.000 0.446 274 E N 1.084 121.310 120.200 0.044 0.000 2.072 274 E HA -0.127 4.224 4.350 0.000 0.000 0.190 274 E C 1.904 178.553 176.600 0.081 0.000 0.982 274 E CA 0.820 57.254 56.400 0.057 0.000 0.803 274 E CB -0.553 29.177 29.700 0.050 0.000 0.755 274 E HN 0.178 nan 8.360 nan 0.000 0.453 275 L N 0.646 121.923 121.223 0.089 0.000 2.083 275 L HA -0.129 4.211 4.340 0.000 0.000 0.209 275 L C 2.437 179.357 176.870 0.082 0.000 1.083 275 L CA 1.160 56.091 54.840 0.152 0.000 0.752 275 L CB -0.543 41.602 42.059 0.145 0.000 0.899 275 L HN 0.229 nan 8.230 nan 0.000 0.433 276 A N 0.362 123.196 122.820 0.024 0.000 1.858 276 A HA -0.209 4.111 4.320 0.000 0.000 0.216 276 A C 2.307 179.902 177.584 0.019 0.000 1.190 276 A CA 1.666 53.703 52.037 0.000 0.000 0.617 276 A CB -0.347 18.657 19.000 0.007 0.000 0.827 276 A HN 0.305 nan 8.150 nan 0.000 0.443 277 K N -0.194 120.227 120.400 0.034 0.000 2.063 277 K HA -0.208 4.113 4.320 0.000 0.000 0.208 277 K C 1.878 178.450 176.600 -0.047 0.000 1.048 277 K CA 1.663 57.946 56.287 -0.006 0.000 0.928 277 K CB -0.346 32.183 32.500 0.049 0.000 0.713 277 K HN 0.650 nan 8.250 nan 0.000 0.442 278 E N 0.547 120.784 120.200 0.062 0.000 2.017 278 E HA -0.167 4.184 4.350 0.000 0.000 0.193 278 E C 1.841 178.545 176.600 0.174 0.000 0.997 278 E CA 1.105 57.604 56.400 0.165 0.000 0.804 278 E CB -0.269 29.613 29.700 0.303 0.000 0.757 278 E HN 0.227 nan 8.360 nan 0.000 0.448 279 F N 0.995 120.837 119.950 -0.179 0.000 2.063 279 F HA -0.292 4.235 4.527 0.000 0.000 0.298 279 F C 1.778 177.477 175.800 -0.168 0.000 1.109 279 F CA 1.711 59.411 58.000 -0.501 0.000 1.212 279 F CB -0.318 38.112 39.000 -0.950 0.000 0.973 279 F HN 0.015 nan 8.300 nan 0.000 0.480 280 L N -0.081 121.003 121.223 -0.231 0.000 1.988 280 L HA -0.192 4.148 4.340 0.000 0.000 0.207 280 L C 2.525 179.168 176.870 -0.379 0.000 1.071 280 L CA 1.873 56.483 54.840 -0.383 0.000 0.744 280 L CB -0.864 40.876 42.059 -0.531 0.000 0.893 280 L HN 0.147 nan 8.230 nan 0.000 0.433 281 E N -0.046 119.903 120.200 -0.418 0.000 2.106 281 E HA -0.158 4.192 4.350 0.000 0.000 0.192 281 E C 1.517 178.096 176.600 -0.036 0.000 0.984 281 E CA 1.109 57.313 56.400 -0.326 0.000 0.806 281 E CB -0.060 29.318 29.700 -0.538 0.000 0.750 281 E HN 0.503 nan 8.360 nan 0.000 0.458 282 N N -1.024 117.673 118.700 -0.004 0.000 2.294 282 N HA 0.022 4.762 4.740 0.000 0.000 0.186 282 N C 0.935 176.381 175.510 -0.105 0.000 1.107 282 N CA 0.552 53.620 53.050 0.031 0.000 0.884 282 N CB 0.300 38.866 38.487 0.131 0.000 1.030 282 N HN 0.174 nan 8.380 nan 0.000 0.482 283 Y N 0.116 120.320 120.300 -0.160 0.000 2.447 283 Y HA 0.231 4.781 4.550 0.000 0.000 0.286 283 Y C 1.924 177.634 175.900 -0.316 0.000 1.153 283 Y CA -0.137 57.833 58.100 -0.215 0.000 1.241 283 Y CB -0.516 37.792 38.460 -0.253 0.000 1.284 283 Y HN -0.135 nan 8.280 nan 0.000 0.520 284 L N 0.091 121.101 121.223 -0.354 0.000 2.023 284 L HA 0.028 4.368 4.340 0.000 0.000 0.205 284 L C 0.921 177.717 176.870 -0.124 0.000 1.073 284 L CA 1.761 56.429 54.840 -0.286 0.000 0.745 284 L CB -0.615 41.246 42.059 -0.330 0.000 0.900 284 L HN 0.131 nan 8.230 nan 0.000 0.435 285 L N 1.101 122.277 121.223 -0.079 0.000 2.821 285 L HA 0.165 4.506 4.340 0.000 0.000 0.239 285 L C 0.024 176.896 176.870 0.002 0.000 1.391 285 L CA -0.074 54.772 54.840 0.011 0.000 1.231 285 L CB -1.203 40.938 42.059 0.138 0.000 1.598 285 L HN 0.400 nan 8.230 nan 0.000 0.428 286 T N -6.659 107.856 114.554 -0.065 0.000 2.916 286 T HA 0.273 4.624 4.350 0.000 0.000 0.292 286 T C 0.689 175.298 174.700 -0.153 0.000 1.064 286 T CA -0.878 61.170 62.100 -0.087 0.000 1.011 286 T CB 1.929 70.729 68.868 -0.114 0.000 1.152 286 T HN -0.035 nan 8.240 nan 0.000 0.510 287 D N 0.680 120.982 120.400 -0.163 0.000 2.190 287 D HA -0.087 4.553 4.640 0.000 0.000 0.200 287 D C 1.604 177.676 176.300 -0.380 0.000 0.992 287 D CA 1.446 55.266 54.000 -0.300 0.000 0.854 287 D CB 0.052 40.764 40.800 -0.147 0.000 0.936 287 D HN 0.703 nan 8.370 nan 0.000 0.462 288 E N -0.127 119.941 120.200 -0.220 0.000 2.122 288 E HA 0.059 4.409 4.350 0.000 0.000 0.190 288 E C 2.215 178.724 176.600 -0.152 0.000 0.977 288 E CA 0.951 57.250 56.400 -0.167 0.000 0.820 288 E CB -0.630 29.004 29.700 -0.109 0.000 0.770 288 E HN 0.278 nan 8.360 nan 0.000 0.462 289 G N 0.808 109.521 108.800 -0.144 0.000 2.402 289 G HA2 -0.197 3.763 3.960 0.000 0.000 0.216 289 G HA3 -0.197 3.763 3.960 0.000 0.000 0.216 289 G C 1.526 176.362 174.900 -0.107 0.000 1.162 289 G CA 0.449 45.486 45.100 -0.104 0.000 0.777 289 G HN 0.135 nan 8.290 nan 0.000 0.539 290 L N 1.033 122.153 121.223 -0.172 0.000 2.093 290 L HA -0.073 4.268 4.340 0.000 0.000 0.208 290 L C 3.078 179.855 176.870 -0.154 0.000 1.085 290 L CA 1.687 56.444 54.840 -0.140 0.000 0.755 290 L CB -0.481 41.496 42.059 -0.138 0.000 0.904 290 L HN 0.542 nan 8.230 nan 0.000 0.435 291 E N 0.525 120.506 120.200 -0.365 0.000 2.208 291 E HA -0.168 4.182 4.350 0.000 0.000 0.193 291 E C 2.123 178.718 176.600 -0.008 0.000 0.988 291 E CA 1.030 57.344 56.400 -0.143 0.000 0.828 291 E CB -0.177 29.410 29.700 -0.189 0.000 0.763 291 E HN 0.397 nan 8.360 nan 0.000 0.478 292 A N 1.594 124.393 122.820 -0.034 0.000 1.930 292 A HA -0.055 4.266 4.320 0.000 0.000 0.217 292 A C 2.455 180.049 177.584 0.018 0.000 1.175 292 A CA 1.230 53.269 52.037 0.004 0.000 0.627 292 A CB -0.525 18.480 19.000 0.008 0.000 0.815 292 A HN 0.183 nan 8.150 nan 0.000 0.443 293 V N 0.421 120.345 119.914 0.018 0.000 2.323 293 V HA -0.199 3.922 4.120 0.000 0.000 0.244 293 V C 2.344 178.460 176.094 0.037 0.000 1.041 293 V CA 2.108 64.419 62.300 0.017 0.000 1.025 293 V CB -1.074 30.760 31.823 0.018 0.000 0.656 293 V HN 0.670 nan 8.190 nan 0.000 0.451 294 N N 0.448 119.199 118.700 0.085 0.000 2.205 294 N HA -0.222 4.519 4.740 0.000 0.000 0.186 294 N C 1.804 177.377 175.510 0.105 0.000 1.015 294 N CA 1.493 54.620 53.050 0.128 0.000 0.862 294 N CB -0.228 38.406 38.487 0.245 0.000 0.986 294 N HN 0.448 nan 8.380 nan 0.000 0.429 295 K N -0.129 120.322 120.400 0.085 0.000 2.147 295 K HA -0.154 4.167 4.320 0.000 0.000 0.205 295 K C 1.384 178.010 176.600 0.044 0.000 1.049 295 K CA 1.421 57.751 56.287 0.071 0.000 0.936 295 K CB -0.106 32.426 32.500 0.055 0.000 0.722 295 K HN 0.204 nan 8.250 nan 0.000 0.446 296 D N 0.336 120.744 120.400 0.013 0.000 2.107 296 D HA -0.031 4.609 4.640 0.000 0.000 0.204 296 D C -0.268 176.015 176.300 -0.028 0.000 0.978 296 D CA 1.272 55.252 54.000 -0.034 0.000 0.852 296 D CB 0.387 41.137 40.800 -0.083 0.000 1.008 296 D HN 0.028 nan 8.370 nan 0.000 0.458 297 K N 0.279 120.667 120.400 -0.021 0.000 2.507 297 K HA 0.435 4.756 4.320 0.000 0.000 0.251 297 K C -2.663 173.954 176.600 0.029 0.000 0.943 297 K CA -1.956 54.339 56.287 0.013 0.000 0.794 297 K CB 2.596 35.098 32.500 0.005 0.000 1.188 297 K HN -0.063 nan 8.250 nan 0.000 0.428 298 P HA -0.002 nan 4.420 nan 0.000 0.265 298 P C 0.196 177.465 177.300 -0.052 0.000 1.187 298 P CA 0.112 63.222 63.100 0.017 0.000 0.766 298 P CB 0.580 32.304 31.700 0.040 0.000 0.820 299 L N 1.413 122.641 121.223 0.008 0.000 2.307 299 L HA 0.226 4.567 4.340 0.000 0.000 0.211 299 L C 1.463 178.320 176.870 -0.022 0.000 1.099 299 L CA 1.060 55.915 54.840 0.025 0.000 0.816 299 L CB -0.707 41.404 42.059 0.087 0.000 0.952 299 L HN 0.739 nan 8.230 nan 0.000 0.455 300 G N -0.229 108.523 108.800 -0.079 0.000 2.418 300 G HA2 -0.060 3.901 3.960 0.000 0.000 0.206 300 G HA3 -0.060 3.901 3.960 0.000 0.000 0.206 300 G C -0.679 174.241 174.900 0.033 0.000 1.202 300 G CA -0.415 44.651 45.100 -0.056 0.000 1.061 300 G HN 0.299 nan 8.290 nan 0.000 0.563 301 A N 0.327 123.173 122.820 0.043 0.000 2.310 301 A HA 0.724 5.045 4.320 0.000 0.000 0.300 301 A C 0.769 178.380 177.584 0.045 0.000 1.269 301 A CA 0.500 52.559 52.037 0.036 0.000 0.909 301 A CB -0.050 18.967 19.000 0.029 0.000 1.144 301 A HN 2.270 nan 8.150 nan 0.000 0.540 302 V N 0.697 120.648 119.914 0.062 0.000 2.785 302 V HA 0.633 4.753 4.120 0.000 0.000 0.300 302 V C 1.172 177.343 176.094 0.128 0.000 1.062 302 V CA 0.111 62.472 62.300 0.101 0.000 1.029 302 V CB 0.839 32.770 31.823 0.180 0.000 1.024 302 V HN 1.067 nan 8.190 nan 0.000 0.477 303 A N 3.294 126.151 122.820 0.062 0.000 1.968 303 A HA 0.114 4.434 4.320 0.000 0.000 0.217 303 A C 1.239 178.844 177.584 0.035 0.000 1.169 303 A CA 0.832 52.883 52.037 0.024 0.000 0.638 303 A CB -0.525 18.366 19.000 -0.182 0.000 0.812 303 A HN 1.040 nan 8.150 nan 0.000 0.446 304 L N 0.984 122.212 121.223 0.008 0.000 2.500 304 L HA 0.105 4.445 4.340 0.000 0.000 0.272 304 L C 1.126 177.984 176.870 -0.021 0.000 1.149 304 L CA 0.276 55.087 54.840 -0.048 0.000 0.897 304 L CB 0.261 42.320 42.059 -0.000 0.000 1.178 304 L HN 0.265 nan 8.230 nan 0.000 0.473 305 K N 1.827 122.099 120.400 -0.213 0.000 2.103 305 K HA -0.170 4.151 4.320 0.000 0.000 0.207 305 K C 1.955 178.527 176.600 -0.046 0.000 1.048 305 K CA 1.643 57.773 56.287 -0.263 0.000 0.930 305 K CB -0.139 32.073 32.500 -0.481 0.000 0.716 305 K HN 0.913 nan 8.250 nan 0.000 0.444 306 S N 0.532 116.222 115.700 -0.017 0.000 2.355 306 S HA -0.203 4.268 4.470 0.000 0.000 0.222 306 S C 2.085 176.765 174.600 0.134 0.000 1.031 306 S CA 0.854 59.077 58.200 0.038 0.000 0.993 306 S CB -0.693 62.520 63.200 0.023 0.000 0.859 306 S HN 0.316 nan 8.310 nan 0.000 0.453 307 Y N 2.729 123.029 120.300 0.001 0.000 2.200 307 Y HA 0.011 4.561 4.550 -0.000 0.000 0.290 307 Y C 2.528 178.461 175.900 0.055 0.000 1.137 307 Y CA 1.641 59.755 58.100 0.025 0.000 1.163 307 Y CB -0.886 37.588 38.460 0.023 0.000 0.988 307 Y HN 0.352 nan 8.280 nan 0.000 0.518 308 E N 0.876 121.122 120.200 0.077 0.000 2.219 308 E HA -0.272 4.078 4.350 0.000 0.000 0.198 308 E C 2.059 178.668 176.600 0.014 0.000 0.998 308 E CA 1.756 58.170 56.400 0.024 0.000 0.818 308 E CB -0.406 29.432 29.700 0.229 0.000 0.741 308 E HN 0.679 nan 8.360 nan 0.000 0.477 309 E N -0.191 120.038 120.200 0.048 0.000 2.204 309 E HA -0.198 4.152 4.350 0.000 0.000 0.194 309 E C 1.554 178.159 176.600 0.009 0.000 0.989 309 E CA 1.201 57.627 56.400 0.043 0.000 0.824 309 E CB 0.011 29.739 29.700 0.047 0.000 0.756 309 E HN 0.436 nan 8.360 nan 0.000 0.477 310 E N 0.182 120.374 120.200 -0.014 0.000 2.122 310 E HA -0.034 4.316 4.350 0.000 0.000 0.190 310 E C 2.119 178.660 176.600 -0.100 0.000 0.977 310 E CA 0.484 56.869 56.400 -0.024 0.000 0.820 310 E CB 0.117 29.850 29.700 0.055 0.000 0.770 310 E HN 0.285 nan 8.360 nan 0.000 0.462 311 L N 0.564 121.655 121.223 -0.220 0.000 2.217 311 L HA -0.017 4.323 4.340 0.000 0.000 0.211 311 L C 2.335 179.156 176.870 -0.083 0.000 1.107 311 L CA 0.564 55.279 54.840 -0.208 0.000 0.783 311 L CB -0.247 41.619 42.059 -0.323 0.000 0.919 311 L HN 0.146 nan 8.230 nan 0.000 0.442 312 A N -0.431 122.358 122.820 -0.051 0.000 2.168 312 A HA -0.102 4.219 4.320 0.000 0.000 0.215 312 A C 2.036 179.610 177.584 -0.018 0.000 1.152 312 A CA 0.849 52.876 52.037 -0.018 0.000 0.716 312 A CB -0.152 18.852 19.000 0.006 0.000 0.794 312 A HN 0.173 nan 8.150 nan 0.000 0.465 313 K N 0.807 121.192 120.400 -0.024 0.000 2.296 313 K HA -0.036 4.284 4.320 0.000 0.000 0.200 313 K C 0.242 176.820 176.600 -0.038 0.000 1.048 313 K CA 0.180 56.451 56.287 -0.025 0.000 0.966 313 K CB -0.402 32.085 32.500 -0.022 0.000 0.754 313 K HN 0.476 nan 8.250 nan 0.000 0.466 314 D N 2.098 122.472 120.400 -0.043 0.000 2.401 314 D HA 0.007 4.647 4.640 0.000 0.000 0.254 314 D C -1.797 174.457 176.300 -0.077 0.000 1.192 314 D CA -1.792 52.169 54.000 -0.064 0.000 0.885 314 D CB 1.502 42.269 40.800 -0.054 0.000 1.147 314 D HN -0.119 nan 8.370 nan 0.000 0.478 315 P HA -0.055 nan 4.420 nan 0.000 0.222 315 P C 1.162 178.388 177.300 -0.123 0.000 1.147 315 P CA 0.882 63.922 63.100 -0.101 0.000 0.790 315 P CB 0.290 31.921 31.700 -0.116 0.000 0.780 316 R N -0.778 119.592 120.500 -0.216 0.000 2.092 316 R HA -0.027 4.313 4.340 0.000 0.000 0.231 316 R C 2.033 178.329 176.300 -0.007 0.000 1.119 316 R CA 0.998 56.906 56.100 -0.319 0.000 0.970 316 R CB -0.681 29.063 30.300 -0.926 0.000 0.864 316 R HN 0.175 nan 8.270 nan 0.000 0.440 317 I N 0.688 121.291 120.570 0.056 0.000 2.353 317 I HA -0.132 4.039 4.170 0.000 0.000 0.248 317 I C 2.454 178.613 176.117 0.069 0.000 1.119 317 I CA 1.032 62.416 61.300 0.139 0.000 1.417 317 I CB -1.287 36.762 38.000 0.081 0.000 1.078 317 I HN 0.117 nan 8.210 nan 0.000 0.421 318 A N 0.932 123.763 122.820 0.018 0.000 1.933 318 A HA -0.091 4.230 4.320 0.000 0.000 0.218 318 A C 2.547 180.138 177.584 0.011 0.000 1.175 318 A CA 1.912 53.951 52.037 0.003 0.000 0.628 318 A CB -0.583 18.407 19.000 -0.017 0.000 0.814 318 A HN 0.405 nan 8.150 nan 0.000 0.444 319 A N -1.214 121.619 122.820 0.021 0.000 1.898 319 A HA 0.010 4.330 4.320 0.000 0.000 0.214 319 A C 2.270 179.889 177.584 0.058 0.000 1.183 319 A CA 2.004 54.058 52.037 0.029 0.000 0.622 319 A CB -1.194 17.823 19.000 0.028 0.000 0.824 319 A HN 0.397 nan 8.150 nan 0.000 0.444 320 T N 0.664 115.287 114.554 0.115 0.000 2.699 320 T HA -0.213 4.137 4.350 0.000 0.000 0.268 320 T C 1.902 176.638 174.700 0.061 0.000 1.036 320 T CA 2.021 64.194 62.100 0.120 0.000 1.147 320 T CB -0.391 68.587 68.868 0.184 0.000 0.862 320 T HN 0.463 nan 8.240 nan 0.000 0.446 321 M N 0.564 120.188 119.600 0.040 0.000 2.254 321 M HA -0.021 4.459 4.480 0.000 0.000 0.265 321 M C 2.435 178.726 176.300 -0.016 0.000 1.066 321 M CA 1.264 56.564 55.300 -0.000 0.000 1.123 321 M CB -0.342 32.247 32.600 -0.019 0.000 1.388 321 M HN 0.291 nan 8.290 nan 0.000 0.425 322 E N 0.773 120.970 120.200 -0.006 0.000 2.107 322 E HA -0.170 4.180 4.350 0.000 0.000 0.191 322 E C 1.699 178.292 176.600 -0.011 0.000 0.982 322 E CA 0.952 57.343 56.400 -0.015 0.000 0.809 322 E CB 0.190 29.881 29.700 -0.015 0.000 0.756 322 E HN 0.440 nan 8.360 nan 0.000 0.459 323 N N 0.468 119.170 118.700 0.004 0.000 2.171 323 N HA -0.099 4.642 4.740 0.000 0.000 0.184 323 N C 1.719 177.237 175.510 0.014 0.000 1.021 323 N CA 1.149 54.204 53.050 0.008 0.000 0.854 323 N CB -0.319 38.178 38.487 0.016 0.000 0.994 323 N HN 0.210 nan 8.380 nan 0.000 0.426 324 A N 1.248 124.079 122.820 0.019 0.000 1.892 324 A HA -0.227 4.094 4.320 0.000 0.000 0.218 324 A C 2.207 179.780 177.584 -0.018 0.000 1.188 324 A CA 1.634 53.683 52.037 0.021 0.000 0.631 324 A CB -0.813 18.199 19.000 0.020 0.000 0.822 324 A HN 0.274 nan 8.150 nan 0.000 0.447 325 Q N -0.387 119.383 119.800 -0.050 0.000 2.181 325 Q HA -0.141 4.199 4.340 0.000 0.000 0.205 325 Q C 1.760 177.735 176.000 -0.041 0.000 0.980 325 Q CA 1.707 57.468 55.803 -0.071 0.000 0.862 325 Q CB -0.017 28.676 28.738 -0.074 0.000 0.905 325 Q HN 0.546 nan 8.270 nan 0.000 0.429 326 K N -0.523 119.864 120.400 -0.021 0.000 2.418 326 K HA 0.109 4.430 4.320 0.000 0.000 0.195 326 K C 0.862 177.462 176.600 -0.000 0.000 1.035 326 K CA 0.646 56.925 56.287 -0.013 0.000 1.003 326 K CB 0.183 32.677 32.500 -0.011 0.000 0.793 326 K HN 0.177 nan 8.250 nan 0.000 0.494 327 G N 1.766 110.578 108.800 0.019 0.000 2.568 327 G HA2 0.289 4.249 3.960 0.000 0.000 0.293 327 G HA3 0.289 4.249 3.960 0.000 0.000 0.293 327 G C -0.946 174.003 174.900 0.082 0.000 1.347 327 G CA -0.460 44.672 45.100 0.054 0.000 1.039 327 G HN 0.174 nan 8.290 nan 0.000 0.523 328 E N -1.228 119.069 120.200 0.162 0.000 2.272 328 E HA 0.451 4.801 4.350 0.000 0.000 0.269 328 E C -1.126 175.704 176.600 0.382 0.000 0.877 328 E CA -0.949 55.584 56.400 0.223 0.000 0.755 328 E CB 2.180 32.003 29.700 0.205 0.000 1.192 328 E HN 0.315 nan 8.360 nan 0.000 0.422 329 I N 3.689 124.427 120.570 0.280 0.000 2.741 329 I HA -0.025 4.146 4.170 0.000 0.000 0.288 329 I C 0.244 176.558 176.117 0.329 0.000 1.192 329 I CA 0.409 61.894 61.300 0.308 0.000 1.426 329 I CB 0.263 38.392 38.000 0.216 0.000 1.367 329 I HN 0.671 nan 8.210 nan 0.000 0.563 330 M N 8.857 128.613 119.600 0.259 0.000 2.252 330 M HA 0.161 4.642 4.480 0.000 0.000 0.333 330 M C -1.990 174.270 176.300 -0.066 0.000 1.111 330 M CA -1.187 53.968 55.300 -0.241 0.000 1.140 330 M CB -0.301 31.974 32.600 -0.541 0.000 1.538 330 M HN 0.388 nan 8.290 nan 0.000 0.448 331 P HA -0.002 nan 4.420 nan 0.000 0.269 331 P C -0.401 176.794 177.300 -0.175 0.000 1.217 331 P CA 0.115 63.004 63.100 -0.351 0.000 0.783 331 P CB 0.340 31.509 31.700 -0.886 0.000 0.898 332 N N 1.395 120.103 118.700 0.012 0.000 2.214 332 N HA 0.044 4.785 4.740 0.000 0.000 0.214 332 N C 0.381 175.899 175.510 0.014 0.000 1.132 332 N CA -0.278 52.800 53.050 0.048 0.000 0.856 332 N CB -0.847 37.777 38.487 0.228 0.000 1.020 332 N HN 0.386 nan 8.380 nan 0.000 0.509 333 I N -2.688 117.856 120.570 -0.043 0.000 2.892 333 I HA 0.215 4.385 4.170 0.000 0.000 0.287 333 I C -1.552 174.510 176.117 -0.093 0.000 1.205 333 I CA -1.408 59.872 61.300 -0.033 0.000 1.409 333 I CB 0.496 38.419 38.000 -0.128 0.000 1.367 333 I HN -0.262 nan 8.210 nan 0.000 0.597 334 P HA -0.167 nan 4.420 nan 0.000 0.216 334 P C 1.137 178.411 177.300 -0.043 0.000 1.150 334 P CA 1.456 64.515 63.100 -0.069 0.000 0.837 334 P CB 0.033 31.718 31.700 -0.026 0.000 0.786 335 Q N -1.905 117.853 119.800 -0.070 0.000 2.443 335 Q HA -0.096 4.244 4.340 0.000 0.000 0.213 335 Q C 1.892 177.958 176.000 0.110 0.000 0.982 335 Q CA 1.035 56.829 55.803 -0.015 0.000 0.894 335 Q CB -0.741 27.876 28.738 -0.201 0.000 0.947 335 Q HN 0.210 nan 8.270 nan 0.000 0.480 336 M N -0.356 119.255 119.600 0.018 0.000 2.117 336 M HA -0.149 4.332 4.480 0.000 0.000 0.262 336 M C 2.134 178.512 176.300 0.130 0.000 1.065 336 M CA 1.972 57.290 55.300 0.030 0.000 1.114 336 M CB -1.267 31.276 32.600 -0.094 0.000 1.361 336 M HN 0.347 nan 8.290 nan 0.000 0.408 337 S N 0.317 116.075 115.700 0.097 0.000 2.382 337 S HA -0.048 4.423 4.470 0.000 0.000 0.228 337 S C 2.121 176.738 174.600 0.027 0.000 1.027 337 S CA 1.172 59.376 58.200 0.005 0.000 0.991 337 S CB -0.737 62.432 63.200 -0.051 0.000 0.823 337 S HN 0.425 nan 8.310 nan 0.000 0.469 338 A N 1.978 124.928 122.820 0.217 0.000 1.858 338 A HA 0.035 4.355 4.320 0.000 0.000 0.216 338 A C 1.920 179.644 177.584 0.233 0.000 1.190 338 A CA 1.525 53.744 52.037 0.302 0.000 0.617 338 A CB -1.368 17.783 19.000 0.251 0.000 0.827 338 A HN 0.573 nan 8.150 nan 0.000 0.443 339 F N -0.599 119.389 119.950 0.064 0.000 2.048 339 F HA -0.322 4.205 4.527 0.000 0.000 0.296 339 F C 2.087 177.836 175.800 -0.085 0.000 1.109 339 F CA 2.295 60.218 58.000 -0.129 0.000 1.214 339 F CB -0.740 38.032 39.000 -0.380 0.000 0.963 339 F HN 0.431 nan 8.300 nan 0.000 0.491 340 W N -1.370 119.787 121.300 -0.237 0.000 2.358 340 W HA -0.219 4.442 4.660 0.001 0.000 0.303 340 W C 2.386 178.777 176.519 -0.214 0.000 1.208 340 W CA 0.943 58.079 57.345 -0.348 0.000 1.274 340 W CB -0.721 28.602 29.460 -0.228 0.000 1.138 340 W HN 0.089 nan 8.180 nan 0.000 0.515 341 Y N -0.040 120.357 120.300 0.161 0.000 2.200 341 Y HA -0.164 4.387 4.550 0.000 0.000 0.290 341 Y C 2.439 178.361 175.900 0.036 0.000 1.137 341 Y CA 1.278 59.434 58.100 0.093 0.000 1.163 341 Y CB -1.513 36.995 38.460 0.078 0.000 0.988 341 Y HN -0.073 nan 8.280 nan 0.000 0.518 342 A N -0.363 122.553 122.820 0.159 0.000 1.877 342 A HA -0.143 4.177 4.320 0.000 0.000 0.216 342 A C 2.430 180.015 177.584 0.002 0.000 1.186 342 A CA 2.053 54.123 52.037 0.056 0.000 0.620 342 A CB -1.216 17.795 19.000 0.018 0.000 0.822 342 A HN 0.243 nan 8.150 nan 0.000 0.443 343 V N 0.174 120.026 119.914 -0.104 0.000 2.427 343 V HA -0.234 3.887 4.120 0.000 0.000 0.248 343 V C 2.645 178.782 176.094 0.072 0.000 1.051 343 V CA 2.170 64.423 62.300 -0.078 0.000 1.048 343 V CB -0.834 30.810 31.823 -0.298 0.000 0.666 343 V HN 0.688 nan 8.190 nan 0.000 0.456 344 R N 0.098 120.670 120.500 0.121 0.000 2.073 344 R HA -0.186 4.155 4.340 0.000 0.000 0.234 344 R C 2.325 178.694 176.300 0.116 0.000 1.134 344 R CA 2.258 58.451 56.100 0.155 0.000 0.952 344 R CB -0.611 29.797 30.300 0.180 0.000 0.850 344 R HN 0.505 nan 8.270 nan 0.000 0.433 345 T N 0.805 115.420 114.554 0.100 0.000 2.720 345 T HA -0.147 4.203 4.350 0.000 0.000 0.268 345 T C 1.835 176.569 174.700 0.058 0.000 1.037 345 T CA 1.493 63.637 62.100 0.072 0.000 1.144 345 T CB -0.334 68.572 68.868 0.063 0.000 0.864 345 T HN 0.502 nan 8.240 nan 0.000 0.444 346 A N 0.775 123.628 122.820 0.055 0.000 1.902 346 A HA -0.033 4.287 4.320 0.000 0.000 0.217 346 A C 2.592 180.206 177.584 0.051 0.000 1.181 346 A CA 1.327 53.391 52.037 0.045 0.000 0.623 346 A CB -0.911 18.113 19.000 0.040 0.000 0.818 346 A HN 0.365 nan 8.150 nan 0.000 0.443 347 V N 0.087 120.044 119.914 0.072 0.000 2.323 347 V HA -0.224 3.896 4.120 0.000 0.000 0.244 347 V C 2.414 178.540 176.094 0.054 0.000 1.041 347 V CA 1.903 64.247 62.300 0.075 0.000 1.025 347 V CB -0.618 31.277 31.823 0.120 0.000 0.656 347 V HN 0.563 nan 8.190 nan 0.000 0.451 348 I N 0.544 121.149 120.570 0.058 0.000 2.286 348 I HA -0.228 3.942 4.170 0.000 0.000 0.248 348 I C 2.323 178.456 176.117 0.027 0.000 1.115 348 I CA 1.410 62.735 61.300 0.041 0.000 1.392 348 I CB -0.435 37.593 38.000 0.048 0.000 1.065 348 I HN 0.367 nan 8.210 nan 0.000 0.418 349 N N 1.016 119.733 118.700 0.029 0.000 2.142 349 N HA -0.086 4.654 4.740 0.000 0.000 0.186 349 N C 1.885 177.404 175.510 0.015 0.000 1.023 349 N CA 1.559 54.621 53.050 0.020 0.000 0.852 349 N CB -0.373 38.127 38.487 0.022 0.000 0.998 349 N HN 0.320 nan 8.380 nan 0.000 0.424 350 A N 0.659 123.489 122.820 0.017 0.000 1.898 350 A HA 0.076 4.396 4.320 0.000 0.000 0.216 350 A C 2.244 179.830 177.584 0.002 0.000 1.181 350 A CA 1.829 53.873 52.037 0.011 0.000 0.620 350 A CB -0.824 18.184 19.000 0.014 0.000 0.819 350 A HN 0.300 nan 8.150 nan 0.000 0.442 351 A N 0.018 122.840 122.820 0.003 0.000 2.014 351 A HA 0.013 4.333 4.320 0.000 0.000 0.218 351 A C 2.277 179.854 177.584 -0.013 0.000 1.163 351 A CA 1.933 53.964 52.037 -0.010 0.000 0.652 351 A CB -0.609 18.382 19.000 -0.014 0.000 0.808 351 A HN 0.986 nan 8.150 nan 0.000 0.449 352 S N -2.315 113.382 115.700 -0.005 0.000 2.556 352 S HA 0.394 4.864 4.470 0.000 0.000 0.216 352 S C 1.399 175.996 174.600 -0.006 0.000 0.970 352 S CA 1.028 59.224 58.200 -0.007 0.000 0.912 352 S CB -0.140 63.059 63.200 -0.002 0.000 0.790 352 S HN 1.827 nan 8.310 nan 0.000 0.504 353 G N 2.102 110.899 108.800 -0.005 0.000 2.184 353 G HA2 -0.333 3.627 3.960 0.000 0.000 0.264 353 G HA3 -0.333 3.627 3.960 0.000 0.000 0.264 353 G C 0.995 175.895 174.900 -0.000 0.000 0.975 353 G CA 0.438 45.535 45.100 -0.004 0.000 0.642 353 G HN 0.535 nan 8.290 nan 0.000 0.536 354 R N -0.288 120.213 120.500 0.002 0.000 2.148 354 R HA 0.047 4.387 4.340 0.000 0.000 0.227 354 R C 1.161 177.465 176.300 0.006 0.000 1.103 354 R CA 1.353 57.456 56.100 0.004 0.000 0.983 354 R CB 0.016 30.320 30.300 0.007 0.000 0.874 354 R HN 0.596 nan 8.270 nan 0.000 0.451 355 Q N -0.641 119.163 119.800 0.007 0.000 2.456 355 Q HA 0.195 4.536 4.340 0.000 0.000 0.284 355 Q C -0.810 175.194 176.000 0.008 0.000 1.061 355 Q CA -0.645 55.163 55.803 0.009 0.000 0.799 355 Q CB 2.477 31.222 28.738 0.012 0.000 1.445 355 Q HN 0.059 nan 8.270 nan 0.000 0.411 356 T N -2.497 112.062 114.554 0.008 0.000 2.828 356 T HA 0.163 4.514 4.350 0.000 0.000 0.290 356 T C 1.317 176.023 174.700 0.010 0.000 1.019 356 T CA -0.638 61.467 62.100 0.008 0.000 1.031 356 T CB 0.609 69.483 68.868 0.009 0.000 1.001 356 T HN 0.326 nan 8.240 nan 0.000 0.531 357 V N 1.322 121.243 119.914 0.010 0.000 2.324 357 V HA -0.172 3.948 4.120 0.000 0.000 0.250 357 V C 2.460 178.562 176.094 0.013 0.000 1.060 357 V CA 2.242 64.549 62.300 0.012 0.000 1.042 357 V CB -0.898 30.933 31.823 0.012 0.000 0.650 357 V HN 0.874 nan 8.190 nan 0.000 0.450 358 D N -0.376 120.032 120.400 0.013 0.000 2.097 358 D HA -0.122 4.518 4.640 0.000 0.000 0.197 358 D C 2.292 178.600 176.300 0.013 0.000 0.984 358 D CA 1.180 55.188 54.000 0.013 0.000 0.826 358 D CB -0.187 40.621 40.800 0.013 0.000 0.973 358 D HN 0.550 nan 8.370 nan 0.000 0.460 359 E N 0.567 120.775 120.200 0.013 0.000 2.058 359 E HA -0.165 4.186 4.350 0.000 0.000 0.194 359 E C 2.099 178.709 176.600 0.015 0.000 0.997 359 E CA 1.068 57.476 56.400 0.014 0.000 0.801 359 E CB -0.104 29.604 29.700 0.012 0.000 0.746 359 E HN 0.202 nan 8.360 nan 0.000 0.450 360 A N 1.290 124.120 122.820 0.016 0.000 1.883 360 A HA -0.169 4.151 4.320 0.000 0.000 0.217 360 A C 2.193 179.789 177.584 0.020 0.000 1.186 360 A CA 1.238 53.287 52.037 0.019 0.000 0.624 360 A CB -0.616 18.397 19.000 0.021 0.000 0.822 360 A HN 0.142 nan 8.150 nan 0.000 0.444 361 L N -0.906 120.327 121.223 0.018 0.000 2.240 361 L HA -0.067 4.273 4.340 0.000 0.000 0.211 361 L C 2.581 179.459 176.870 0.014 0.000 1.106 361 L CA 1.197 56.047 54.840 0.017 0.000 0.793 361 L CB -0.337 41.730 42.059 0.013 0.000 0.927 361 L HN 0.463 nan 8.230 nan 0.000 0.446 362 K N 0.592 121.001 120.400 0.015 0.000 2.062 362 K HA -0.191 4.129 4.320 0.000 0.000 0.205 362 K C 1.409 178.021 176.600 0.020 0.000 1.051 362 K CA 1.664 57.961 56.287 0.016 0.000 0.941 362 K CB 0.032 32.541 32.500 0.016 0.000 0.719 362 K HN 0.146 nan 8.250 nan 0.000 0.440 363 D N 0.673 121.085 120.400 0.020 0.000 2.116 363 D HA -0.155 4.485 4.640 0.000 0.000 0.193 363 D C 1.762 178.077 176.300 0.025 0.000 0.998 363 D CA 1.657 55.671 54.000 0.023 0.000 0.836 363 D CB -0.197 40.616 40.800 0.022 0.000 0.951 363 D HN 0.373 nan 8.370 nan 0.000 0.449 364 A N 0.262 123.094 122.820 0.021 0.000 1.902 364 A HA -0.236 4.084 4.320 0.000 0.000 0.217 364 A C 2.148 179.745 177.584 0.021 0.000 1.181 364 A CA 1.998 54.045 52.037 0.017 0.000 0.623 364 A CB -0.722 18.279 19.000 0.002 0.000 0.818 364 A HN 0.252 nan 8.150 nan 0.000 0.443 365 Q N -0.658 119.155 119.800 0.022 0.000 2.079 365 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 365 Q C 1.964 177.992 176.000 0.047 0.000 0.974 365 Q CA 2.302 58.122 55.803 0.029 0.000 0.840 365 Q CB -0.545 28.204 28.738 0.019 0.000 0.898 365 Q HN 0.536 nan 8.270 nan 0.000 0.430 366 T N 0.179 114.758 114.554 0.041 0.000 2.746 366 T HA -0.179 4.171 4.350 0.000 0.000 0.267 366 T C 1.644 176.377 174.700 0.054 0.000 1.039 366 T CA 1.513 63.640 62.100 0.046 0.000 1.142 366 T CB -0.267 68.623 68.868 0.036 0.000 0.866 366 T HN 0.355 nan 8.240 nan 0.000 0.444 367 R N 0.488 121.019 120.500 0.052 0.000 2.092 367 R HA 0.080 4.421 4.340 0.000 0.000 0.231 367 R C 2.198 178.550 176.300 0.086 0.000 1.119 367 R CA 1.186 57.322 56.100 0.061 0.000 0.970 367 R CB -0.337 29.996 30.300 0.054 0.000 0.864 367 R HN 0.380 nan 8.270 nan 0.000 0.440 368 I N 0.084 120.712 120.570 0.096 0.000 2.406 368 I HA -0.148 4.022 4.170 0.000 0.000 0.249 368 I C 1.837 178.057 176.117 0.171 0.000 1.122 368 I CA 1.509 62.897 61.300 0.146 0.000 1.431 368 I CB -0.062 38.019 38.000 0.136 0.000 1.087 368 I HN 0.333 nan 8.210 nan 0.000 0.424 369 T N -2.608 112.028 114.554 0.137 0.000 3.107 369 T HA 0.201 4.552 4.350 0.000 0.000 0.249 369 T C 0.364 175.125 174.700 0.102 0.000 1.096 369 T CA -0.121 62.061 62.100 0.136 0.000 1.012 369 T CB 0.254 69.193 68.868 0.118 0.000 0.977 369 T HN 0.021 nan 8.240 nan 0.000 0.527 370 K N 0.000 120.453 120.400 0.089 0.000 2.780 370 K HA 0.000 4.320 4.320 0.000 0.000 0.191 370 K CA 0.000 56.329 56.287 0.070 0.000 0.838 370 K CB 0.000 32.537 32.500 0.062 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543