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 1w87_1_B DATA FIRST_RESID 9 DATA SEQUENCE DVPVNLYRPN APFIGKVISN EPLVKEGGIG IVQHIKFDLT GGNLKYIEGQ DATA SEQUENCE SIGIIPPGVD KNGKPEKLRL YSIASTRHGD DVDDKTISLC VRQLEYKHPE DATA SEQUENCE SGETVYGVCS TYLTHIEPGS EVKITGPVGK EMLLPDDPEA NVIMLATGTG DATA SEQUENCE IAPMRTYLWR MFKDAERAAN PEYQFKGFSW LVFGVPTTPN ILYKEELEEI DATA SEQUENCE QQKYPDNFRL TYAISREQKN PQGGRMYIQD RVAEHADQLW QLIKNQKTHT DATA SEQUENCE YICGLRGMEE GIDAALSAAA AKEGVTWSDY QKDLKKAGRW HVETW 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.289 176.300 -0.018 0.000 2.045 9 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 9 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 10 V N 3.199 123.105 119.914 -0.014 0.000 2.572 10 V HA 0.254 4.374 4.120 0.000 0.000 0.291 10 V C -1.648 174.437 176.094 -0.015 0.000 1.039 10 V CA -0.791 61.499 62.300 -0.016 0.000 1.055 10 V CB 0.972 32.791 31.823 -0.006 0.000 0.969 10 V HN 0.129 nan 8.190 nan 0.000 0.482 11 P HA 0.020 nan 4.420 nan 0.000 0.258 11 P C -0.853 176.443 177.300 -0.008 0.000 1.187 11 P CA 0.450 63.539 63.100 -0.019 0.000 0.767 11 P CB 0.478 32.168 31.700 -0.018 0.000 0.770 12 V N 4.981 124.885 119.914 -0.017 0.000 2.567 12 V HA 0.266 4.386 4.120 0.000 0.000 0.298 12 V C 0.123 176.204 176.094 -0.022 0.000 1.047 12 V CA -0.653 61.640 62.300 -0.012 0.000 0.880 12 V CB 1.248 33.066 31.823 -0.008 0.000 1.009 12 V HN 0.633 nan 8.190 nan 0.000 0.429 13 N N 3.621 122.311 118.700 -0.016 0.000 2.862 13 N HA -0.134 4.606 4.740 0.000 0.000 0.246 13 N C 0.646 176.119 175.510 -0.062 0.000 1.101 13 N CA 0.457 53.495 53.050 -0.019 0.000 0.679 13 N CB -0.930 37.545 38.487 -0.019 0.000 0.986 13 N HN 0.633 nan 8.380 nan 0.000 0.557 14 L N -1.527 119.642 121.223 -0.091 0.000 2.191 14 L HA -0.078 4.262 4.340 0.000 0.000 0.212 14 L C 0.118 176.707 176.870 -0.468 0.000 1.103 14 L CA 1.439 56.117 54.840 -0.271 0.000 0.769 14 L CB -0.182 41.708 42.059 -0.280 0.000 0.908 14 L HN 0.212 nan 8.230 nan 0.000 0.438 15 Y N -1.010 119.280 120.300 -0.017 0.000 2.361 15 Y HA 0.462 5.012 4.550 0.000 0.000 0.337 15 Y C -0.029 175.874 175.900 0.004 0.000 0.965 15 Y CA -1.116 56.989 58.100 0.009 0.000 1.091 15 Y CB 1.242 39.725 38.460 0.039 0.000 1.182 15 Y HN -0.188 nan 8.280 nan 0.000 0.450 16 R N 3.812 124.403 120.500 0.151 0.000 2.457 16 R HA 0.386 4.726 4.340 0.000 0.000 0.284 16 R C -1.877 174.474 176.300 0.085 0.000 1.024 16 R CA -2.537 53.613 56.100 0.084 0.000 1.025 16 R CB 0.452 30.779 30.300 0.046 0.000 1.063 16 R HN 0.305 nan 8.270 nan 0.000 0.493 17 P HA -0.183 nan 4.420 nan 0.000 0.217 17 P C 0.107 177.423 177.300 0.026 0.000 1.148 17 P CA 1.282 64.399 63.100 0.028 0.000 0.828 17 P CB 0.087 31.793 31.700 0.010 0.000 0.783 18 N N -0.630 118.087 118.700 0.029 0.000 2.515 18 N HA 0.064 4.804 4.740 0.000 0.000 0.191 18 N C 0.220 175.752 175.510 0.038 0.000 1.182 18 N CA 0.603 53.667 53.050 0.024 0.000 0.879 18 N CB 0.104 38.602 38.487 0.019 0.000 0.984 18 N HN 0.003 nan 8.380 nan 0.000 0.453 19 A N 0.853 123.710 122.820 0.062 0.000 3.192 19 A HA 0.238 4.558 4.320 0.000 0.000 0.225 19 A C -2.788 174.877 177.584 0.134 0.000 1.208 19 A CA -0.856 51.235 52.037 0.090 0.000 1.176 19 A CB 0.248 19.313 19.000 0.109 0.000 1.318 19 A HN 0.118 nan 8.150 nan 0.000 0.804 20 P HA 0.221 nan 4.420 nan 0.000 0.269 20 P C -0.303 176.954 177.300 -0.071 0.000 1.215 20 P CA 0.118 63.230 63.100 0.020 0.000 0.780 20 P CB 0.455 32.139 31.700 -0.027 0.000 0.898 21 F N 3.999 123.664 119.950 -0.475 0.000 2.420 21 F HA 0.317 4.844 4.527 0.000 0.000 0.352 21 F C -0.204 175.377 175.800 -0.365 0.000 1.108 21 F CA -0.881 56.687 58.000 -0.720 0.000 1.162 21 F CB 0.210 38.213 39.000 -1.661 0.000 1.118 21 F HN 0.071 nan 8.300 nan 0.000 0.510 22 I N 5.695 125.661 120.570 -1.006 0.000 2.396 22 I HA 0.470 4.640 4.170 0.000 0.000 0.292 22 I C 0.615 176.050 176.117 -1.137 0.000 0.999 22 I CA -0.498 60.337 61.300 -0.776 0.000 1.310 22 I CB 0.461 38.214 38.000 -0.411 0.000 1.404 22 I HN 0.768 nan 8.210 nan 0.000 0.496 23 G N 5.141 113.597 108.800 -0.572 0.000 2.574 23 G HA2 0.579 4.539 3.960 0.000 0.000 0.299 23 G HA3 0.579 4.539 3.960 0.000 0.000 0.299 23 G C -0.983 173.897 174.900 -0.033 0.000 1.298 23 G CA -0.728 44.214 45.100 -0.264 0.000 0.952 23 G HN 0.482 nan 8.290 nan 0.000 0.477 24 K N 0.594 121.004 120.400 0.016 0.000 2.213 24 K HA 0.416 4.736 4.320 0.000 0.000 0.270 24 K C -0.242 176.354 176.600 -0.007 0.000 1.002 24 K CA -0.598 55.693 56.287 0.007 0.000 0.868 24 K CB 2.366 34.858 32.500 -0.015 0.000 1.093 24 K HN 0.214 nan 8.250 nan 0.000 0.454 25 V N 5.891 125.756 119.914 -0.082 0.000 2.458 25 V HA -0.062 4.058 4.120 0.000 0.000 0.287 25 V C 1.526 177.493 176.094 -0.212 0.000 1.009 25 V CA 0.567 62.692 62.300 -0.292 0.000 1.091 25 V CB -0.231 31.392 31.823 -0.333 0.000 0.960 25 V HN 0.752 nan 8.190 nan 0.000 0.476 26 I N 3.505 123.944 120.570 -0.220 0.000 2.206 26 I HA -0.015 4.155 4.170 0.000 0.000 0.239 26 I C 1.209 177.243 176.117 -0.137 0.000 1.078 26 I CA 1.234 62.458 61.300 -0.128 0.000 1.367 26 I CB 0.058 38.009 38.000 -0.082 0.000 1.078 26 I HN 0.785 nan 8.210 nan 0.000 0.413 27 S N -0.623 114.967 115.700 -0.182 0.000 2.661 27 S HA 0.386 4.856 4.470 0.000 0.000 0.285 27 S C -0.560 173.923 174.600 -0.195 0.000 1.138 27 S CA -0.806 57.309 58.200 -0.142 0.000 0.855 27 S CB 2.170 65.330 63.200 -0.067 0.000 1.136 27 S HN 0.319 nan 8.310 nan 0.000 0.484 28 N N 0.358 118.978 118.700 -0.133 0.000 2.732 28 N HA 0.123 4.863 4.740 0.000 0.000 0.235 28 N C -1.365 174.105 175.510 -0.066 0.000 1.466 28 N CA -0.201 52.768 53.050 -0.135 0.000 0.751 28 N CB 0.530 38.912 38.487 -0.174 0.000 1.317 28 N HN 0.530 nan 8.380 nan 0.000 0.525 29 E N 1.827 122.023 120.200 -0.006 0.000 2.366 29 E HA 0.265 4.616 4.350 0.000 0.000 0.266 29 E C -2.340 174.261 176.600 0.001 0.000 1.051 29 E CA -1.653 54.752 56.400 0.008 0.000 0.884 29 E CB 0.871 30.598 29.700 0.045 0.000 1.006 29 E HN 0.430 nan 8.360 nan 0.000 0.417 30 P HA 0.185 nan 4.420 nan 0.000 0.286 30 P C 0.304 177.574 177.300 -0.049 0.000 1.269 30 P CA -0.152 62.927 63.100 -0.036 0.000 0.787 30 P CB 1.094 32.769 31.700 -0.042 0.000 0.920 31 L N 2.494 123.674 121.223 -0.071 0.000 2.253 31 L HA 0.081 4.421 4.340 0.000 0.000 0.205 31 L C 0.867 177.677 176.870 -0.100 0.000 1.078 31 L CA 0.454 55.210 54.840 -0.140 0.000 0.805 31 L CB -0.086 41.829 42.059 -0.241 0.000 0.963 31 L HN 0.122 nan 8.230 nan 0.000 0.459 32 V N 2.119 121.996 119.914 -0.061 0.000 2.425 32 V HA -0.021 4.099 4.120 0.000 0.000 0.276 32 V C 0.575 176.647 176.094 -0.037 0.000 1.017 32 V CA 0.155 62.429 62.300 -0.042 0.000 1.062 32 V CB 0.022 31.832 31.823 -0.021 0.000 0.997 32 V HN 0.225 nan 8.190 nan 0.000 0.476 33 K N 2.780 123.158 120.400 -0.036 0.000 2.233 33 K HA 0.203 4.523 4.320 0.000 0.000 0.239 33 K C 0.491 177.079 176.600 -0.021 0.000 1.064 33 K CA -0.559 55.713 56.287 -0.027 0.000 0.884 33 K CB 0.327 32.814 32.500 -0.022 0.000 1.166 33 K HN 0.738 nan 8.250 nan 0.000 0.512 34 E N 0.092 120.282 120.200 -0.016 0.000 2.480 34 E HA 0.039 4.389 4.350 0.000 0.000 0.258 34 E C 0.485 177.078 176.600 -0.011 0.000 0.984 34 E CA 1.423 57.816 56.400 -0.012 0.000 0.930 34 E CB -0.026 29.668 29.700 -0.009 0.000 0.936 34 E HN 0.632 nan 8.360 nan 0.000 0.466 35 G N 2.605 111.400 108.800 -0.009 0.000 2.175 35 G HA2 -0.208 3.752 3.960 0.000 0.000 0.244 35 G HA3 -0.208 3.752 3.960 0.000 0.000 0.244 35 G C 0.617 175.512 174.900 -0.009 0.000 0.982 35 G CA 0.077 45.173 45.100 -0.007 0.000 0.641 35 G HN 0.940 nan 8.290 nan 0.000 0.527 36 G N -0.610 108.182 108.800 -0.013 0.000 2.553 36 G HA2 0.569 4.529 3.960 0.000 0.000 0.278 36 G HA3 0.569 4.529 3.960 0.000 0.000 0.278 36 G C 0.065 174.964 174.900 -0.002 0.000 1.349 36 G CA -0.512 44.579 45.100 -0.015 0.000 1.037 36 G HN 0.692 nan 8.290 nan 0.000 0.508 37 I N 1.001 121.572 120.570 0.001 0.000 2.355 37 I HA 0.497 4.667 4.170 0.000 0.000 0.288 37 I C 0.886 177.022 176.117 0.031 0.000 0.999 37 I CA 0.162 61.473 61.300 0.018 0.000 1.163 37 I CB 0.798 38.810 38.000 0.020 0.000 1.316 37 I HN 0.998 nan 8.210 nan 0.000 0.454 38 G N 6.372 115.198 108.800 0.043 0.000 2.804 38 G HA2 -0.215 3.746 3.960 0.000 0.000 0.230 38 G HA3 -0.215 3.746 3.960 0.000 0.000 0.230 38 G C -0.639 174.287 174.900 0.044 0.000 1.386 38 G CA -0.768 44.367 45.100 0.058 0.000 0.875 38 G HN 0.565 nan 8.290 nan 0.000 0.557 39 I N -0.426 120.178 120.570 0.055 0.000 2.460 39 I HA 0.600 4.770 4.170 0.000 0.000 0.298 39 I C 0.107 176.251 176.117 0.045 0.000 0.989 39 I CA -0.970 60.354 61.300 0.039 0.000 1.173 39 I CB 1.864 39.892 38.000 0.047 0.000 1.338 39 I HN 0.400 nan 8.210 nan 0.000 0.456 40 V N 5.490 125.418 119.914 0.023 0.000 2.655 40 V HA 0.311 4.431 4.120 0.000 0.000 0.301 40 V C -0.758 175.338 176.094 0.004 0.000 1.082 40 V CA -0.719 61.599 62.300 0.029 0.000 0.899 40 V CB 1.934 33.775 31.823 0.031 0.000 1.014 40 V HN 0.624 nan 8.190 nan 0.000 0.429 41 Q N 1.912 121.719 119.800 0.012 0.000 2.351 41 Q HA 0.525 4.865 4.340 0.000 0.000 0.273 41 Q C -1.012 175.024 176.000 0.059 0.000 1.077 41 Q CA -0.837 54.970 55.803 0.006 0.000 0.843 41 Q CB 2.659 31.377 28.738 -0.033 0.000 1.367 41 Q HN 0.824 nan 8.270 nan 0.000 0.449 42 H N 0.989 120.035 119.070 -0.041 0.000 2.683 42 H HA 0.445 5.001 4.556 0.000 0.000 0.270 42 H C -0.769 174.530 175.328 -0.048 0.000 1.201 42 H CA -0.236 55.817 56.048 0.009 0.000 1.277 42 H CB -0.355 29.452 29.762 0.075 0.000 1.400 42 H HN 0.411 nan 8.280 nan 0.000 0.504 43 I N 3.714 124.123 120.570 -0.268 0.000 2.395 43 I HA 0.224 4.394 4.170 0.000 0.000 0.289 43 I C 0.151 175.983 176.117 -0.475 0.000 1.023 43 I CA -0.476 60.589 61.300 -0.391 0.000 1.350 43 I CB 1.070 38.834 38.000 -0.394 0.000 1.409 43 I HN 0.400 nan 8.210 nan 0.000 0.507 44 K N 6.452 126.535 120.400 -0.528 0.000 2.323 44 K HA 0.563 4.883 4.320 0.000 0.000 0.259 44 K C -1.555 174.752 176.600 -0.489 0.000 0.947 44 K CA -0.488 55.606 56.287 -0.322 0.000 0.819 44 K CB 1.116 33.530 32.500 -0.142 0.000 1.109 44 K HN 0.316 nan 8.250 nan 0.000 0.429 45 F N 1.403 121.306 119.950 -0.078 0.000 2.470 45 F HA 0.242 4.769 4.527 0.000 0.000 0.329 45 F C 0.240 176.050 175.800 0.016 0.000 1.072 45 F CA -0.985 56.992 58.000 -0.039 0.000 0.989 45 F CB 1.265 40.240 39.000 -0.042 0.000 1.193 45 F HN 0.514 nan 8.300 nan 0.000 0.481 46 D N 1.806 122.322 120.400 0.194 0.000 2.313 46 D HA 0.303 4.943 4.640 0.000 0.000 0.239 46 D C 0.346 176.806 176.300 0.267 0.000 1.142 46 D CA 0.101 54.201 54.000 0.167 0.000 0.847 46 D CB 0.740 41.599 40.800 0.099 0.000 1.082 46 D HN 0.504 nan 8.370 nan 0.000 0.480 47 L N 2.519 123.887 121.223 0.242 0.000 2.554 47 L HA 0.099 4.439 4.340 0.000 0.000 0.225 47 L C 0.937 177.941 176.870 0.224 0.000 1.104 47 L CA -0.018 54.976 54.840 0.257 0.000 0.866 47 L CB -0.396 41.709 42.059 0.077 0.000 1.047 47 L HN 0.486 nan 8.230 nan 0.000 0.468 48 T N -0.882 113.781 114.554 0.181 0.000 2.750 48 T HA 0.333 4.683 4.350 0.000 0.000 0.277 48 T C 0.869 175.688 174.700 0.198 0.000 0.996 48 T CA 0.461 62.646 62.100 0.142 0.000 1.195 48 T CB 1.022 69.953 68.868 0.105 0.000 0.963 48 T HN 0.500 nan 8.240 nan 0.000 0.516 49 G N 2.887 111.792 108.800 0.175 0.000 2.067 49 G HA2 0.096 4.056 3.960 0.000 0.000 0.080 49 G HA3 0.096 4.056 3.960 0.000 0.000 0.080 49 G C 0.897 175.921 174.900 0.207 0.000 2.159 49 G CA -0.021 45.216 45.100 0.227 0.000 1.192 49 G HN 1.167 nan 8.290 nan 0.000 0.351 50 G N 0.970 109.926 108.800 0.260 0.000 3.124 50 G HA2 0.260 4.220 3.960 0.000 0.000 0.212 50 G HA3 0.260 4.220 3.960 0.000 0.000 0.212 50 G C 0.684 175.609 174.900 0.041 0.000 1.181 50 G CA 1.098 46.312 45.100 0.191 0.000 0.803 50 G HN 1.422 nan 8.290 nan 0.000 0.529 51 N N -0.652 118.046 118.700 -0.004 0.000 2.666 51 N HA -0.201 4.539 4.740 0.000 0.000 0.274 51 N C -0.422 175.064 175.510 -0.041 0.000 1.043 51 N CA 0.228 53.268 53.050 -0.017 0.000 0.782 51 N CB -0.758 37.730 38.487 0.002 0.000 0.912 51 N HN 0.309 nan 8.380 nan 0.000 0.556 52 L N 2.150 123.324 121.223 -0.082 0.000 2.257 52 L HA 0.440 4.780 4.340 0.000 0.000 0.290 52 L C -0.144 176.762 176.870 0.060 0.000 1.044 52 L CA -0.133 54.688 54.840 -0.033 0.000 0.810 52 L CB 0.764 42.730 42.059 -0.154 0.000 1.193 52 L HN 0.122 nan 8.230 nan 0.000 0.425 53 K N 4.911 125.347 120.400 0.060 0.000 2.156 53 K HA 0.674 4.994 4.320 0.000 0.000 0.250 53 K C -1.482 175.220 176.600 0.169 0.000 0.955 53 K CA -0.636 55.688 56.287 0.062 0.000 0.855 53 K CB 1.949 34.416 32.500 -0.055 0.000 1.101 53 K HN 0.622 nan 8.250 nan 0.000 0.434 54 Y N -1.170 119.077 120.300 -0.088 0.000 2.744 54 Y HA 0.662 5.212 4.550 0.000 0.000 0.330 54 Y C -1.029 174.811 175.900 -0.100 0.000 1.263 54 Y CA -1.659 56.392 58.100 -0.081 0.000 1.065 54 Y CB 0.726 39.142 38.460 -0.073 0.000 1.306 54 Y HN 0.519 nan 8.280 nan 0.000 0.459 55 I N -1.491 119.072 120.570 -0.012 0.000 2.865 55 I HA 0.652 4.822 4.170 0.000 0.000 0.302 55 I C -1.207 174.905 176.117 -0.009 0.000 1.140 55 I CA -1.492 59.731 61.300 -0.129 0.000 1.021 55 I CB 2.379 40.310 38.000 -0.115 0.000 1.233 55 I HN 0.574 nan 8.210 nan 0.000 0.427 56 E N 3.106 123.268 120.200 -0.063 0.000 2.820 56 E HA 0.332 4.682 4.350 0.000 0.000 0.251 56 E C 0.897 177.568 176.600 0.119 0.000 0.944 56 E CA 1.882 58.285 56.400 0.004 0.000 0.955 56 E CB 0.024 29.725 29.700 0.002 0.000 0.904 56 E HN 0.993 nan 8.360 nan 0.000 0.513 57 G N 2.393 111.241 108.800 0.080 0.000 2.391 57 G HA2 -0.246 3.714 3.960 0.000 0.000 0.204 57 G HA3 -0.246 3.714 3.960 0.000 0.000 0.204 57 G C 0.395 175.354 174.900 0.099 0.000 1.012 57 G CA -0.145 45.054 45.100 0.165 0.000 0.651 57 G HN 0.467 nan 8.290 nan 0.000 0.494 58 Q N 0.593 120.440 119.800 0.078 0.000 2.527 58 Q HA 0.594 4.934 4.340 0.000 0.000 0.189 58 Q C 0.213 176.213 176.000 0.000 0.000 1.116 58 Q CA 0.714 56.547 55.803 0.050 0.000 1.169 58 Q CB 0.680 29.456 28.738 0.062 0.000 1.211 58 Q HN 0.661 nan 8.270 nan 0.000 0.649 59 S N -0.451 115.231 115.700 -0.030 0.000 2.556 59 S HA 0.700 5.170 4.470 0.000 0.000 0.271 59 S C -0.717 173.829 174.600 -0.091 0.000 1.135 59 S CA -0.986 57.168 58.200 -0.076 0.000 0.858 59 S CB 0.933 64.077 63.200 -0.093 0.000 1.114 59 S HN 0.612 nan 8.310 nan 0.000 0.468 60 I N -1.444 119.058 120.570 -0.113 0.000 2.910 60 I HA 0.982 5.152 4.170 0.000 0.000 0.310 60 I C 0.041 176.115 176.117 -0.073 0.000 1.043 60 I CA -1.143 60.090 61.300 -0.112 0.000 1.053 60 I CB 1.713 39.600 38.000 -0.188 0.000 1.242 60 I HN 0.782 nan 8.210 nan 0.000 0.452 61 G N 4.306 113.070 108.800 -0.061 0.000 2.379 61 G HA2 0.635 4.595 3.960 0.000 0.000 0.327 61 G HA3 0.635 4.595 3.960 0.000 0.000 0.327 61 G C -0.719 174.172 174.900 -0.014 0.000 1.145 61 G CA -0.567 44.512 45.100 -0.036 0.000 0.905 61 G HN 0.437 nan 8.290 nan 0.000 0.466 62 I N 2.353 122.966 120.570 0.072 0.000 2.412 62 I HA 0.376 4.546 4.170 0.000 0.000 0.296 62 I C -0.159 176.009 176.117 0.085 0.000 0.987 62 I CA -0.712 60.626 61.300 0.063 0.000 1.180 62 I CB 1.801 39.879 38.000 0.129 0.000 1.340 62 I HN 0.289 nan 8.210 nan 0.000 0.455 63 I N 7.980 128.579 120.570 0.048 0.000 2.359 63 I HA 0.252 4.422 4.170 0.000 0.000 0.284 63 I C -2.070 174.041 176.117 -0.011 0.000 1.018 63 I CA -1.694 59.615 61.300 0.015 0.000 1.173 63 I CB 1.891 39.881 38.000 -0.017 0.000 1.326 63 I HN 0.241 nan 8.210 nan 0.000 0.462 64 P HA 0.280 nan 4.420 nan 0.000 0.274 64 P C -2.686 174.386 177.300 -0.379 0.000 1.246 64 P CA -1.402 61.476 63.100 -0.369 0.000 0.795 64 P CB 0.286 31.869 31.700 -0.195 0.000 1.006 65 P HA 0.374 nan 4.420 nan 0.000 0.279 65 P C 0.277 177.451 177.300 -0.209 0.000 1.252 65 P CA 0.404 63.316 63.100 -0.314 0.000 0.811 65 P CB 0.840 32.346 31.700 -0.323 0.000 1.035 66 G N -0.229 108.495 108.800 -0.127 0.000 2.384 66 G HA2 0.178 4.138 3.960 0.000 0.000 0.204 66 G HA3 0.178 4.138 3.960 0.000 0.000 0.204 66 G C -0.951 173.913 174.900 -0.059 0.000 1.237 66 G CA -0.212 44.838 45.100 -0.084 0.000 1.060 66 G HN 0.801 nan 8.290 nan 0.000 0.514 67 V N -2.254 117.635 119.914 -0.042 0.000 3.188 67 V HA 0.839 4.959 4.120 0.000 0.000 0.305 67 V C -0.021 176.062 176.094 -0.018 0.000 1.232 67 V CA 0.058 62.341 62.300 -0.028 0.000 1.043 67 V CB 1.578 33.387 31.823 -0.023 0.000 1.068 67 V HN 1.583 nan 8.190 nan 0.000 0.439 68 D N 0.958 121.352 120.400 -0.011 0.000 2.440 68 D HA 0.254 4.894 4.640 0.000 0.000 0.269 68 D C 1.139 177.439 176.300 0.000 0.000 1.249 68 D CA -0.089 53.910 54.000 -0.001 0.000 1.055 68 D CB 0.522 41.324 40.800 0.003 0.000 1.104 68 D HN 0.838 nan 8.370 nan 0.000 0.561 69 K N -0.753 119.651 120.400 0.006 0.000 2.280 69 K HA -0.157 4.163 4.320 0.000 0.000 0.202 69 K C 0.236 176.836 176.600 0.002 0.000 1.047 69 K CA 1.254 57.544 56.287 0.005 0.000 0.942 69 K CB -0.557 31.950 32.500 0.011 0.000 0.739 69 K HN 0.338 nan 8.250 nan 0.000 0.457 70 N N 0.610 119.311 118.700 0.002 0.000 2.321 70 N HA 0.157 4.897 4.740 0.000 0.000 0.242 70 N C -0.705 174.803 175.510 -0.003 0.000 1.141 70 N CA 0.146 53.196 53.050 0.000 0.000 0.864 70 N CB 1.393 39.882 38.487 0.002 0.000 1.100 70 N HN 0.402 nan 8.380 nan 0.000 0.510 71 G N 1.526 110.322 108.800 -0.005 0.000 2.352 71 G HA2 -0.316 3.644 3.960 0.000 0.000 0.283 71 G HA3 -0.316 3.644 3.960 0.000 0.000 0.283 71 G C -0.437 174.458 174.900 -0.010 0.000 0.946 71 G CA 0.449 45.543 45.100 -0.009 0.000 1.317 71 G HN 0.313 nan 8.290 nan 0.000 0.478 72 K N 0.486 120.879 120.400 -0.011 0.000 2.435 72 K HA 0.482 4.802 4.320 0.000 0.000 0.251 72 K C -2.774 173.815 176.600 -0.018 0.000 0.954 72 K CA -2.427 53.853 56.287 -0.013 0.000 0.820 72 K CB 2.578 35.073 32.500 -0.009 0.000 1.292 72 K HN -0.062 nan 8.250 nan 0.000 0.436 73 P HA -0.074 nan 4.420 nan 0.000 0.262 73 P C -0.812 176.471 177.300 -0.028 0.000 1.199 73 P CA 0.235 63.318 63.100 -0.028 0.000 0.763 73 P CB 0.343 32.028 31.700 -0.024 0.000 0.790 74 E N 3.531 123.708 120.200 -0.038 0.000 2.608 74 E HA -0.077 4.273 4.350 0.000 0.000 0.259 74 E C 0.295 176.877 176.600 -0.030 0.000 0.951 74 E CA 0.770 57.149 56.400 -0.036 0.000 0.945 74 E CB 0.422 30.088 29.700 -0.056 0.000 0.916 74 E HN 0.360 nan 8.360 nan 0.000 0.477 75 K N 1.564 121.952 120.400 -0.021 0.000 2.102 75 K HA 0.236 4.556 4.320 0.000 0.000 0.244 75 K C 0.444 177.032 176.600 -0.021 0.000 1.021 75 K CA -0.650 55.624 56.287 -0.021 0.000 0.913 75 K CB 0.428 32.916 32.500 -0.020 0.000 1.062 75 K HN 0.311 nan 8.250 nan 0.000 0.485 76 L N -0.872 120.336 121.223 -0.024 0.000 2.466 76 L HA 0.481 4.821 4.340 0.000 0.000 0.257 76 L C -0.353 176.484 176.870 -0.055 0.000 1.189 76 L CA -0.369 54.457 54.840 -0.023 0.000 0.813 76 L CB 0.500 42.544 42.059 -0.026 0.000 1.118 76 L HN 0.279 nan 8.230 nan 0.000 0.471 77 R N 1.632 122.093 120.500 -0.066 0.000 2.534 77 R HA 0.673 5.013 4.340 0.000 0.000 0.301 77 R C -0.910 175.153 176.300 -0.395 0.000 0.961 77 R CA -0.520 55.439 56.100 -0.235 0.000 0.871 77 R CB 1.554 31.718 30.300 -0.226 0.000 1.170 77 R HN 0.693 nan 8.270 nan 0.000 0.446 78 L N 2.986 123.904 121.223 -0.509 0.000 2.439 78 L HA 0.458 4.798 4.340 0.000 0.000 0.261 78 L C -0.773 175.580 176.870 -0.860 0.000 1.153 78 L CA -0.331 54.228 54.840 -0.468 0.000 0.808 78 L CB 0.503 42.358 42.059 -0.339 0.000 1.126 78 L HN 0.543 nan 8.230 nan 0.000 0.460 79 Y N -0.745 119.387 120.300 -0.279 0.000 2.436 79 Y HA 0.154 4.704 4.550 0.000 0.000 0.327 79 Y C -0.004 175.728 175.900 -0.280 0.000 1.138 79 Y CA -0.786 57.122 58.100 -0.321 0.000 1.042 79 Y CB 1.888 40.212 38.460 -0.227 0.000 1.302 79 Y HN 0.406 nan 8.280 nan 0.000 0.439 80 S N 3.964 119.563 115.700 -0.168 0.000 2.537 80 S HA 0.288 4.758 4.470 0.000 0.000 0.286 80 S C 0.301 174.859 174.600 -0.071 0.000 1.299 80 S CA -0.331 57.808 58.200 -0.102 0.000 1.067 80 S CB -0.033 63.145 63.200 -0.037 0.000 0.864 80 S HN 0.403 nan 8.310 nan 0.000 0.494 81 I N 2.162 122.677 120.570 -0.092 0.000 2.754 81 I HA 0.104 4.274 4.170 0.000 0.000 0.285 81 I C 1.167 177.210 176.117 -0.124 0.000 1.166 81 I CA -0.138 61.090 61.300 -0.119 0.000 1.417 81 I CB 0.743 38.667 38.000 -0.127 0.000 1.382 81 I HN 0.792 nan 8.210 nan 0.000 0.588 82 A N 3.838 126.584 122.820 -0.124 0.000 2.127 82 A HA 0.131 4.451 4.320 0.000 0.000 0.204 82 A C 0.896 178.346 177.584 -0.224 0.000 1.243 82 A CA 0.173 52.102 52.037 -0.180 0.000 0.887 82 A CB -0.027 18.938 19.000 -0.059 0.000 0.933 82 A HN 0.721 nan 8.150 nan 0.000 0.479 83 S N 0.516 116.169 115.700 -0.077 0.000 2.646 83 S HA 0.499 4.969 4.470 0.000 0.000 0.276 83 S C 0.413 175.051 174.600 0.063 0.000 1.222 83 S CA 0.156 58.354 58.200 -0.003 0.000 1.014 83 S CB 0.718 63.988 63.200 0.117 0.000 0.991 83 S HN 0.555 nan 8.310 nan 0.000 0.533 84 T N -0.734 113.843 114.554 0.039 0.000 2.766 84 T HA 0.231 4.581 4.350 0.000 0.000 0.295 84 T C 1.584 176.189 174.700 -0.158 0.000 1.024 84 T CA -0.529 61.558 62.100 -0.022 0.000 1.018 84 T CB 0.232 69.118 68.868 0.031 0.000 1.002 84 T HN 0.851 nan 8.240 nan 0.000 0.532 85 R N 0.353 120.599 120.500 -0.424 0.000 2.154 85 R HA -0.235 4.105 4.340 0.000 0.000 0.248 85 R C 1.702 177.565 176.300 -0.728 0.000 1.155 85 R CA 1.991 57.577 56.100 -0.855 0.000 0.979 85 R CB -0.976 28.869 30.300 -0.759 0.000 0.869 85 R HN 0.736 nan 8.270 nan 0.000 0.452 86 H N 0.481 119.430 119.070 -0.201 0.000 2.482 86 H HA 0.229 4.785 4.556 0.000 0.000 0.286 86 H C 1.214 176.544 175.328 0.003 0.000 1.017 86 H CA 1.088 57.083 56.048 -0.089 0.000 1.322 86 H CB 0.252 29.988 29.762 -0.042 0.000 1.426 86 H HN 0.544 nan 8.280 nan 0.000 0.546 87 G N 0.894 109.784 108.800 0.150 0.000 2.619 87 G HA2 -0.200 3.760 3.960 0.000 0.000 0.686 87 G HA3 -0.200 3.760 3.960 0.000 0.000 0.686 87 G C -0.279 174.734 174.900 0.188 0.000 1.256 87 G CA -0.165 45.051 45.100 0.194 0.000 0.826 87 G HN 0.137 nan 8.290 nan 0.000 0.619 88 D N -0.124 120.389 120.400 0.188 0.000 2.384 88 D HA 0.021 4.661 4.640 0.000 0.000 0.222 88 D C 1.360 177.761 176.300 0.167 0.000 0.976 88 D CA 1.324 55.452 54.000 0.214 0.000 0.915 88 D CB 0.189 41.132 40.800 0.238 0.000 0.896 88 D HN 0.444 nan 8.370 nan 0.000 0.523 89 D N -0.638 119.843 120.400 0.135 0.000 2.431 89 D HA 0.030 4.670 4.640 0.000 0.000 0.213 89 D C 0.725 177.074 176.300 0.082 0.000 1.130 89 D CA -0.064 53.995 54.000 0.097 0.000 0.834 89 D CB 1.196 42.045 40.800 0.082 0.000 0.985 89 D HN -0.151 nan 8.370 nan 0.000 0.504 90 V N 2.253 122.230 119.914 0.105 0.000 4.253 90 V HA -0.269 3.851 4.120 0.000 0.000 0.233 90 V C 0.511 176.628 176.094 0.038 0.000 0.511 90 V CA 1.629 63.971 62.300 0.072 0.000 0.872 90 V CB -1.779 30.045 31.823 0.002 0.000 0.899 90 V HN 0.378 nan 8.190 nan 0.000 1.196 91 D N -1.768 118.679 120.400 0.078 0.000 2.571 91 D HA 0.270 4.910 4.640 0.000 0.000 0.239 91 D C 0.355 176.707 176.300 0.086 0.000 1.267 91 D CA 0.163 54.200 54.000 0.061 0.000 0.823 91 D CB 0.206 41.038 40.800 0.053 0.000 1.056 91 D HN 0.489 nan 8.370 nan 0.000 0.494 92 D N 0.630 121.107 120.400 0.128 0.000 2.931 92 D HA -0.218 4.422 4.640 0.000 0.000 0.228 92 D C 0.625 176.977 176.300 0.087 0.000 1.180 92 D CA 1.071 55.134 54.000 0.105 0.000 0.784 92 D CB -0.852 40.009 40.800 0.102 0.000 1.093 92 D HN 0.432 nan 8.370 nan 0.000 0.421 93 K N -0.902 119.559 120.400 0.102 0.000 2.402 93 K HA 0.177 4.497 4.320 0.000 0.000 0.204 93 K C 0.679 177.354 176.600 0.126 0.000 1.056 93 K CA 0.675 57.023 56.287 0.102 0.000 1.069 93 K CB 1.024 33.574 32.500 0.084 0.000 0.888 93 K HN 0.405 nan 8.250 nan 0.000 0.546 94 T N -2.391 112.255 114.554 0.153 0.000 2.716 94 T HA 0.652 5.002 4.350 0.000 0.000 0.286 94 T C -1.029 173.799 174.700 0.214 0.000 1.052 94 T CA -0.801 61.397 62.100 0.163 0.000 1.024 94 T CB 1.874 70.819 68.868 0.128 0.000 1.349 94 T HN 0.025 nan 8.240 nan 0.000 0.525 95 I N 0.600 121.265 120.570 0.158 0.000 2.715 95 I HA 0.494 4.664 4.170 0.000 0.000 0.288 95 I C -1.450 174.714 176.117 0.078 0.000 1.371 95 I CA -0.344 60.997 61.300 0.068 0.000 1.056 95 I CB 1.977 39.827 38.000 -0.250 0.000 1.339 95 I HN 0.879 nan 8.210 nan 0.000 0.425 96 S N 6.919 122.618 115.700 -0.001 0.000 2.621 96 S HA 0.786 5.256 4.470 0.000 0.000 0.302 96 S C -0.761 173.750 174.600 -0.149 0.000 1.093 96 S CA -0.695 57.435 58.200 -0.116 0.000 1.017 96 S CB 2.102 65.118 63.200 -0.306 0.000 1.077 96 S HN 0.453 nan 8.310 nan 0.000 0.517 97 L N 0.631 121.743 121.223 -0.185 0.000 2.333 97 L HA 0.608 4.948 4.340 0.000 0.000 0.263 97 L C -0.894 175.927 176.870 -0.082 0.000 1.014 97 L CA -0.780 53.989 54.840 -0.118 0.000 0.820 97 L CB 1.970 43.960 42.059 -0.115 0.000 1.352 97 L HN 0.726 nan 8.230 nan 0.000 0.421 98 C N 2.923 122.252 119.300 0.047 0.000 2.357 98 C HA 0.618 5.078 4.460 0.000 0.000 0.300 98 C C -0.068 174.988 174.990 0.110 0.000 1.074 98 C CA -0.412 58.718 59.018 0.185 0.000 1.566 98 C CB -0.418 27.515 27.740 0.322 0.000 1.791 98 C HN 0.481 nan 8.230 nan 0.000 0.415 99 V N 5.741 125.668 119.914 0.021 0.000 2.509 99 V HA 0.546 4.666 4.120 0.000 0.000 0.284 99 V C 0.167 176.308 176.094 0.079 0.000 1.047 99 V CA -0.315 61.987 62.300 0.002 0.000 0.952 99 V CB 1.594 33.316 31.823 -0.169 0.000 0.988 99 V HN 0.790 nan 8.190 nan 0.000 0.469 100 R N 3.877 124.464 120.500 0.145 0.000 2.387 100 R HA 0.316 4.656 4.340 0.000 0.000 0.314 100 R C -0.247 176.141 176.300 0.147 0.000 0.958 100 R CA -0.320 55.869 56.100 0.148 0.000 0.846 100 R CB 0.998 31.413 30.300 0.191 0.000 1.147 100 R HN 0.716 nan 8.270 nan 0.000 0.447 101 Q N 4.039 123.909 119.800 0.117 0.000 2.257 101 Q HA 0.033 4.373 4.340 0.000 0.000 0.273 101 Q C -0.634 175.464 176.000 0.162 0.000 1.153 101 Q CA -0.057 55.814 55.803 0.114 0.000 0.922 101 Q CB 0.506 29.294 28.738 0.084 0.000 1.242 101 Q HN 0.581 nan 8.270 nan 0.000 0.409 102 L N 4.405 125.744 121.223 0.194 0.000 2.416 102 L HA 0.176 4.516 4.340 0.000 0.000 0.272 102 L C -0.411 176.646 176.870 0.313 0.000 1.161 102 L CA 0.808 55.795 54.840 0.245 0.000 0.845 102 L CB 0.708 42.919 42.059 0.252 0.000 1.119 102 L HN 0.677 nan 8.230 nan 0.000 0.464 103 E N 4.028 124.432 120.200 0.341 0.000 2.375 103 E HA 0.528 4.878 4.350 0.000 0.000 0.280 103 E C -2.043 174.773 176.600 0.360 0.000 0.972 103 E CA -0.625 55.969 56.400 0.323 0.000 0.782 103 E CB 1.579 31.473 29.700 0.323 0.000 1.229 103 E HN 0.595 nan 8.360 nan 0.000 0.439 104 Y N 0.125 120.446 120.300 0.034 0.000 2.779 104 Y HA 0.505 5.055 4.550 0.000 0.000 0.340 104 Y C -1.780 174.110 175.900 -0.016 0.000 1.252 104 Y CA -1.350 56.758 58.100 0.014 0.000 1.072 104 Y CB 0.450 38.919 38.460 0.016 0.000 1.343 104 Y HN 0.159 nan 8.280 nan 0.000 0.450 105 K N 1.205 121.675 120.400 0.117 0.000 2.201 105 K HA 0.193 4.513 4.320 0.000 0.000 0.278 105 K C -0.944 175.732 176.600 0.128 0.000 1.027 105 K CA -0.717 55.583 56.287 0.022 0.000 0.909 105 K CB 0.820 33.350 32.500 0.051 0.000 1.062 105 K HN 0.952 nan 8.250 nan 0.000 0.465 106 H N 3.740 122.779 119.070 -0.051 0.000 3.125 106 H HA -0.017 4.539 4.556 0.000 0.000 0.310 106 H C -1.568 173.825 175.328 0.108 0.000 0.980 106 H CA -0.565 55.515 56.048 0.054 0.000 1.422 106 H CB 0.713 30.459 29.762 -0.028 0.000 1.432 106 H HN 0.352 nan 8.280 nan 0.000 0.577 107 P HA -0.181 nan 4.420 nan 0.000 0.220 107 P C -0.455 176.779 177.300 -0.109 0.000 1.142 107 P CA 1.569 64.542 63.100 -0.212 0.000 0.801 107 P CB 0.263 31.798 31.700 -0.276 0.000 0.764 108 E N -1.437 118.757 120.200 -0.010 0.000 2.829 108 E HA 0.294 4.644 4.350 0.000 0.000 0.350 108 E C -0.130 176.674 176.600 0.339 0.000 1.119 108 E CA 0.015 56.530 56.400 0.191 0.000 0.764 108 E CB -0.516 29.268 29.700 0.141 0.000 1.576 108 E HN -0.005 nan 8.360 nan 0.000 0.379 109 S N 0.348 116.167 115.700 0.199 0.000 4.058 109 S HA 0.069 4.539 4.470 0.000 0.000 0.080 109 S C 1.648 176.285 174.600 0.062 0.000 0.810 109 S CA 0.268 58.528 58.200 0.100 0.000 1.288 109 S CB -1.181 62.038 63.200 0.033 0.000 0.718 109 S HN 1.226 nan 8.310 nan 0.000 0.739 110 G N 2.545 111.397 108.800 0.086 0.000 2.322 110 G HA2 -0.404 3.556 3.960 0.000 0.000 0.264 110 G HA3 -0.404 3.556 3.960 0.000 0.000 0.264 110 G C -0.041 174.863 174.900 0.006 0.000 0.992 110 G CA 1.078 46.203 45.100 0.043 0.000 0.624 110 G HN 1.436 nan 8.290 nan 0.000 0.543 111 E N 1.060 121.255 120.200 -0.009 0.000 2.481 111 E HA 0.347 4.697 4.350 0.000 0.000 0.263 111 E C 0.007 176.528 176.600 -0.133 0.000 0.992 111 E CA 0.361 56.717 56.400 -0.073 0.000 0.938 111 E CB 0.269 29.909 29.700 -0.099 0.000 0.933 111 E HN 0.123 nan 8.360 nan 0.000 0.453 112 T N 2.171 116.605 114.554 -0.199 0.000 2.919 112 T HA 0.245 4.595 4.350 0.000 0.000 0.302 112 T C -0.364 174.027 174.700 -0.515 0.000 1.031 112 T CA -0.368 61.531 62.100 -0.336 0.000 1.127 112 T CB 0.758 69.414 68.868 -0.353 0.000 0.952 112 T HN 0.341 nan 8.240 nan 0.000 0.540 113 V N 3.922 123.424 119.914 -0.687 0.000 2.577 113 V HA 0.420 4.540 4.120 0.000 0.000 0.303 113 V C -1.275 174.433 176.094 -0.642 0.000 1.042 113 V CA -0.964 60.889 62.300 -0.743 0.000 0.872 113 V CB 1.443 32.668 31.823 -0.997 0.000 0.998 113 V HN 0.740 nan 8.190 nan 0.000 0.423 114 Y N 1.748 121.950 120.300 -0.163 0.000 2.457 114 Y HA 0.744 5.294 4.550 0.000 0.000 0.333 114 Y C 0.905 176.817 175.900 0.020 0.000 1.119 114 Y CA -0.928 57.141 58.100 -0.052 0.000 1.143 114 Y CB 1.623 40.047 38.460 -0.059 0.000 1.230 114 Y HN 0.712 nan 8.280 nan 0.000 0.469 115 G N 0.682 109.646 108.800 0.273 0.000 2.444 115 G HA2 0.412 4.372 3.960 0.000 0.000 0.268 115 G HA3 0.412 4.372 3.960 0.000 0.000 0.268 115 G C 0.535 175.533 174.900 0.164 0.000 1.203 115 G CA -0.570 44.661 45.100 0.219 0.000 0.835 115 G HN 0.551 nan 8.290 nan 0.000 0.543 116 V N 1.518 121.514 119.914 0.136 0.000 2.232 116 V HA -0.233 3.887 4.120 0.000 0.000 0.237 116 V C 2.970 179.156 176.094 0.153 0.000 1.035 116 V CA 1.917 64.284 62.300 0.111 0.000 0.988 116 V CB -1.205 30.662 31.823 0.072 0.000 0.636 116 V HN 0.871 nan 8.190 nan 0.000 0.456 117 C N 1.097 120.502 119.300 0.174 0.000 2.403 117 C HA -0.171 4.289 4.460 0.000 0.000 0.279 117 C C 3.244 178.407 174.990 0.289 0.000 1.269 117 C CA 1.685 60.870 59.018 0.279 0.000 1.774 117 C CB -1.403 26.498 27.740 0.268 0.000 1.993 117 C HN 0.853 nan 8.230 nan 0.000 0.496 118 S N -0.952 114.883 115.700 0.225 0.000 2.377 118 S HA -0.110 4.360 4.470 0.000 0.000 0.223 118 S C 1.643 176.285 174.600 0.070 0.000 1.030 118 S CA 1.753 60.049 58.200 0.159 0.000 0.970 118 S CB -0.907 62.407 63.200 0.191 0.000 0.830 118 S HN 0.661 nan 8.310 nan 0.000 0.473 119 T N 1.466 116.045 114.554 0.041 0.000 2.777 119 T HA -0.050 4.300 4.350 0.000 0.000 0.266 119 T C 1.500 176.164 174.700 -0.059 0.000 1.040 119 T CA 1.391 63.411 62.100 -0.134 0.000 1.141 119 T CB -0.593 68.117 68.868 -0.263 0.000 0.868 119 T HN 0.535 nan 8.240 nan 0.000 0.444 120 Y N 1.937 122.207 120.300 -0.051 0.000 2.128 120 Y HA -0.105 4.445 4.550 0.000 0.000 0.284 120 Y C 1.925 177.837 175.900 0.019 0.000 1.154 120 Y CA 1.027 59.121 58.100 -0.010 0.000 1.149 120 Y CB -0.748 37.718 38.460 0.008 0.000 0.976 120 Y HN 0.132 nan 8.280 nan 0.000 0.505 121 L N -0.266 120.790 121.223 -0.278 0.000 2.027 121 L HA -0.191 4.149 4.340 0.000 0.000 0.206 121 L C 2.695 179.443 176.870 -0.203 0.000 1.074 121 L CA 2.031 56.654 54.840 -0.363 0.000 0.745 121 L CB -0.915 41.000 42.059 -0.241 0.000 0.898 121 L HN 0.443 nan 8.230 nan 0.000 0.433 122 T N -4.450 110.064 114.554 -0.067 0.000 2.821 122 T HA -0.204 4.146 4.350 0.000 0.000 0.267 122 T C 1.464 176.196 174.700 0.052 0.000 1.046 122 T CA 1.094 63.198 62.100 0.007 0.000 1.139 122 T CB -0.459 68.466 68.868 0.094 0.000 0.871 122 T HN 0.272 nan 8.240 nan 0.000 0.454 123 H N 0.135 119.124 119.070 -0.134 0.000 2.536 123 H HA 0.509 5.065 4.556 0.000 0.000 0.276 123 H C 0.313 175.562 175.328 -0.132 0.000 1.019 123 H CA -1.519 54.461 56.048 -0.113 0.000 1.159 123 H CB -0.687 29.024 29.762 -0.084 0.000 1.373 123 H HN 0.336 nan 8.280 nan 0.000 0.584 124 I N 1.356 121.860 120.570 -0.110 0.000 2.892 124 I HA -0.047 4.123 4.170 0.000 0.000 0.287 124 I C 0.324 176.359 176.117 -0.137 0.000 1.205 124 I CA -0.087 61.096 61.300 -0.194 0.000 1.409 124 I CB 0.529 38.330 38.000 -0.331 0.000 1.367 124 I HN 0.074 nan 8.210 nan 0.000 0.597 125 E N 7.622 127.758 120.200 -0.106 0.000 2.175 125 E HA 0.350 4.700 4.350 0.000 0.000 0.278 125 E C -2.338 174.199 176.600 -0.105 0.000 0.969 125 E CA -2.036 54.312 56.400 -0.087 0.000 0.796 125 E CB 1.060 30.733 29.700 -0.046 0.000 1.104 125 E HN 0.312 nan 8.360 nan 0.000 0.395 126 P HA 0.015 nan 4.420 nan 0.000 0.263 126 P C 0.664 177.916 177.300 -0.081 0.000 1.195 126 P CA 0.938 63.971 63.100 -0.113 0.000 0.762 126 P CB 0.456 32.100 31.700 -0.093 0.000 0.799 127 G N 1.813 110.563 108.800 -0.082 0.000 2.232 127 G HA2 -0.225 3.735 3.960 0.000 0.000 0.226 127 G HA3 -0.225 3.735 3.960 0.000 0.000 0.226 127 G C 0.493 175.370 174.900 -0.039 0.000 0.996 127 G CA -0.115 44.954 45.100 -0.052 0.000 0.626 127 G HN 0.552 nan 8.290 nan 0.000 0.509 128 S N 0.996 116.670 115.700 -0.043 0.000 2.584 128 S HA 0.458 4.928 4.470 0.000 0.000 0.270 128 S C 0.282 174.884 174.600 0.003 0.000 1.346 128 S CA 0.028 58.222 58.200 -0.010 0.000 1.018 128 S CB 1.126 64.324 63.200 -0.004 0.000 0.899 128 S HN 0.493 nan 8.310 nan 0.000 0.542 129 E N 0.451 120.667 120.200 0.025 0.000 2.214 129 E HA 0.587 4.937 4.350 0.000 0.000 0.274 129 E C -1.175 175.470 176.600 0.075 0.000 0.977 129 E CA -0.698 55.711 56.400 0.016 0.000 0.827 129 E CB 1.572 31.253 29.700 -0.032 0.000 1.130 129 E HN 0.242 nan 8.360 nan 0.000 0.394 130 V N 2.187 122.142 119.914 0.067 0.000 2.841 130 V HA 0.250 4.370 4.120 0.000 0.000 0.310 130 V C -0.496 175.576 176.094 -0.036 0.000 1.090 130 V CA -1.123 61.240 62.300 0.105 0.000 0.930 130 V CB 2.059 34.004 31.823 0.202 0.000 1.014 130 V HN 0.559 nan 8.190 nan 0.000 0.425 131 K N 4.022 124.409 120.400 -0.021 0.000 2.339 131 K HA 0.621 4.941 4.320 0.000 0.000 0.286 131 K C -1.024 175.518 176.600 -0.096 0.000 1.050 131 K CA -0.034 56.205 56.287 -0.080 0.000 0.956 131 K CB 0.924 33.394 32.500 -0.049 0.000 0.990 131 K HN 0.484 nan 8.250 nan 0.000 0.475 132 I N 2.273 122.775 120.570 -0.113 0.000 2.498 132 I HA 0.193 4.363 4.170 0.000 0.000 0.290 132 I C 0.197 176.289 176.117 -0.042 0.000 1.032 132 I CA -0.703 60.533 61.300 -0.107 0.000 1.073 132 I CB 2.215 40.149 38.000 -0.110 0.000 1.251 132 I HN 0.670 nan 8.210 nan 0.000 0.426 133 T N 1.529 116.070 114.554 -0.022 0.000 2.930 133 T HA 0.945 5.295 4.350 0.000 0.000 0.290 133 T C 0.075 174.792 174.700 0.029 0.000 1.052 133 T CA -0.092 62.035 62.100 0.046 0.000 1.017 133 T CB 2.206 71.093 68.868 0.032 0.000 1.137 133 T HN 1.197 nan 8.240 nan 0.000 0.511 134 G N 1.167 110.008 108.800 0.069 0.000 2.416 134 G HA2 0.112 4.072 3.960 0.000 0.000 0.203 134 G HA3 0.112 4.072 3.960 0.000 0.000 0.203 134 G C -3.123 171.808 174.900 0.052 0.000 1.227 134 G CA -0.420 44.697 45.100 0.028 0.000 1.041 134 G HN 0.859 nan 8.290 nan 0.000 0.546 135 P HA 0.518 nan 4.420 nan 0.000 0.276 135 P C 0.014 177.314 177.300 -0.000 0.000 1.244 135 P CA 0.368 63.464 63.100 -0.006 0.000 0.801 135 P CB 1.566 33.283 31.700 0.027 0.000 1.006 136 V N -2.871 117.036 119.914 -0.012 0.000 3.001 136 V HA 0.972 5.092 4.120 0.000 0.000 0.314 136 V C -0.138 175.956 176.094 0.001 0.000 1.099 136 V CA -0.486 61.809 62.300 -0.008 0.000 0.989 136 V CB 1.030 32.840 31.823 -0.020 0.000 1.040 136 V HN 1.027 nan 8.190 nan 0.000 0.434 137 G N 1.986 110.791 108.800 0.008 0.000 3.225 137 G HA2 -0.008 3.952 3.960 0.000 0.000 0.686 137 G HA3 -0.008 3.952 3.960 0.000 0.000 0.686 137 G C -0.607 174.314 174.900 0.036 0.000 1.105 137 G CA -0.086 45.028 45.100 0.024 0.000 0.831 137 G HN 1.060 nan 8.290 nan 0.000 0.578 138 K N 0.611 121.033 120.400 0.037 0.000 2.554 138 K HA 0.128 4.448 4.320 0.000 0.000 0.211 138 K C 1.385 178.014 176.600 0.048 0.000 1.226 138 K CA -0.190 56.120 56.287 0.039 0.000 1.025 138 K CB 0.767 33.278 32.500 0.019 0.000 1.021 138 K HN 0.414 nan 8.250 nan 0.000 0.600 139 E N 0.761 120.993 120.200 0.053 0.000 2.051 139 E HA 0.047 4.397 4.350 0.000 0.000 0.189 139 E C 1.000 177.670 176.600 0.116 0.000 0.979 139 E CA 0.887 57.309 56.400 0.036 0.000 0.803 139 E CB 0.234 29.950 29.700 0.027 0.000 0.761 139 E HN 0.158 nan 8.360 nan 0.000 0.451 140 M N 1.518 121.247 119.600 0.215 0.000 3.057 140 M HA 0.209 4.690 4.480 0.000 0.000 0.246 140 M C -0.016 176.564 176.300 0.467 0.000 1.289 140 M CA -0.053 55.492 55.300 0.408 0.000 1.161 140 M CB -0.846 31.978 32.600 0.372 0.000 1.302 140 M HN -0.090 nan 8.290 nan 0.000 0.483 141 L N 0.851 122.284 121.223 0.349 0.000 2.326 141 L HA 0.293 4.633 4.340 0.000 0.000 0.278 141 L C 0.052 176.979 176.870 0.096 0.000 1.092 141 L CA -0.662 54.299 54.840 0.201 0.000 0.810 141 L CB 0.960 43.083 42.059 0.106 0.000 1.153 141 L HN 0.171 nan 8.230 nan 0.000 0.439 142 L N 6.769 127.918 121.223 -0.123 0.000 2.397 142 L HA 0.385 4.725 4.340 0.000 0.000 0.271 142 L C -1.877 174.847 176.870 -0.243 0.000 1.148 142 L CA -0.987 53.624 54.840 -0.382 0.000 0.825 142 L CB 0.339 42.044 42.059 -0.590 0.000 1.117 142 L HN 0.374 nan 8.230 nan 0.000 0.456 143 P HA 0.150 nan 4.420 nan 0.000 0.277 143 P C -0.717 176.596 177.300 0.021 0.000 1.240 143 P CA -0.314 62.703 63.100 -0.139 0.000 0.798 143 P CB 0.929 32.490 31.700 -0.232 0.000 0.979 144 D N 0.204 120.647 120.400 0.072 0.000 2.123 144 D HA -0.114 4.526 4.640 0.000 0.000 0.200 144 D C 0.337 176.817 176.300 0.299 0.000 0.976 144 D CA 1.071 55.180 54.000 0.182 0.000 0.831 144 D CB -0.382 40.478 40.800 0.099 0.000 0.974 144 D HN 0.509 nan 8.370 nan 0.000 0.469 145 D N 2.438 122.950 120.400 0.186 0.000 2.422 145 D HA -0.062 4.578 4.640 0.000 0.000 0.283 145 D C -1.284 175.103 176.300 0.145 0.000 1.428 145 D CA -0.953 53.134 54.000 0.144 0.000 1.117 145 D CB 0.833 41.718 40.800 0.141 0.000 1.120 145 D HN 0.064 nan 8.370 nan 0.000 0.543 146 P HA -0.145 nan 4.420 nan 0.000 0.231 146 P C 0.568 177.788 177.300 -0.133 0.000 1.158 146 P CA 0.768 63.748 63.100 -0.199 0.000 0.763 146 P CB 0.461 31.928 31.700 -0.389 0.000 0.805 147 E N -0.217 119.956 120.200 -0.045 0.000 2.340 147 E HA 0.126 4.476 4.350 0.000 0.000 0.194 147 E C 1.199 177.825 176.600 0.044 0.000 0.996 147 E CA -0.012 56.354 56.400 -0.057 0.000 0.869 147 E CB -0.148 29.544 29.700 -0.015 0.000 0.835 147 E HN 0.198 nan 8.360 nan 0.000 0.493 148 A N 1.697 124.615 122.820 0.164 0.000 2.492 148 A HA 0.049 4.369 4.320 0.000 0.000 0.236 148 A C 0.143 177.940 177.584 0.355 0.000 1.078 148 A CA 0.136 52.333 52.037 0.268 0.000 0.773 148 A CB -0.083 19.106 19.000 0.314 0.000 1.023 148 A HN 0.133 nan 8.150 nan 0.000 0.504 149 N N -0.440 118.478 118.700 0.363 0.000 2.421 149 N HA 0.494 5.234 4.740 0.000 0.000 0.285 149 N C -1.454 174.293 175.510 0.395 0.000 1.027 149 N CA -0.557 52.738 53.050 0.409 0.000 0.918 149 N CB 1.775 40.497 38.487 0.392 0.000 1.152 149 N HN 0.343 nan 8.380 nan 0.000 0.485 150 V N 3.887 124.007 119.914 0.345 0.000 2.407 150 V HA 0.399 4.519 4.120 0.000 0.000 0.291 150 V C -0.097 176.127 176.094 0.217 0.000 1.018 150 V CA -0.602 61.836 62.300 0.229 0.000 0.842 150 V CB 1.278 33.084 31.823 -0.028 0.000 0.996 150 V HN 0.590 nan 8.190 nan 0.000 0.426 151 I N 5.673 126.403 120.570 0.266 0.000 2.336 151 I HA 0.482 4.652 4.170 0.000 0.000 0.292 151 I C -0.293 175.921 176.117 0.162 0.000 0.991 151 I CA -0.257 61.162 61.300 0.199 0.000 1.227 151 I CB 1.625 39.740 38.000 0.192 0.000 1.366 151 I HN 0.499 nan 8.210 nan 0.000 0.466 152 M N 7.814 127.472 119.600 0.096 0.000 2.046 152 M HA 0.433 4.913 4.480 0.000 0.000 0.309 152 M C -1.180 175.146 176.300 0.042 0.000 0.935 152 M CA -0.193 55.164 55.300 0.096 0.000 0.915 152 M CB 1.401 34.059 32.600 0.097 0.000 1.474 152 M HN 0.334 nan 8.290 nan 0.000 0.415 153 L N 3.401 124.640 121.223 0.026 0.000 2.295 153 L HA 0.917 5.257 4.340 0.000 0.000 0.281 153 L C -0.206 176.689 176.870 0.042 0.000 1.018 153 L CA -0.470 54.378 54.840 0.013 0.000 0.841 153 L CB 0.891 42.932 42.059 -0.029 0.000 1.218 153 L HN 0.744 nan 8.230 nan 0.000 0.424 154 A N 1.803 124.685 122.820 0.104 0.000 2.515 154 A HA 0.918 5.238 4.320 0.000 0.000 0.296 154 A C -0.384 177.356 177.584 0.260 0.000 1.094 154 A CA -0.555 51.552 52.037 0.116 0.000 0.718 154 A CB 2.009 21.040 19.000 0.051 0.000 1.307 154 A HN 0.539 nan 8.150 nan 0.000 0.408 155 T N -0.715 113.933 114.554 0.157 0.000 2.847 155 T HA 0.660 5.010 4.350 0.000 0.000 0.291 155 T C 0.666 175.471 174.700 0.175 0.000 0.998 155 T CA 0.464 62.652 62.100 0.146 0.000 0.967 155 T CB 0.685 69.531 68.868 -0.036 0.000 0.954 155 T HN 2.673 nan 8.240 nan 0.000 0.441 156 G N 3.616 112.603 108.800 0.312 0.000 2.566 156 G HA2 -0.368 3.592 3.960 0.000 0.000 0.280 156 G HA3 -0.368 3.592 3.960 0.000 0.000 0.280 156 G C 1.164 176.297 174.900 0.389 0.000 1.225 156 G CA 1.110 46.386 45.100 0.293 0.000 0.966 156 G HN 2.073 nan 8.290 nan 0.000 0.560 157 T N -0.768 113.983 114.554 0.330 0.000 3.093 157 T HA 0.138 4.488 4.350 0.000 0.000 0.270 157 T C 2.262 177.220 174.700 0.429 0.000 1.170 157 T CA 1.729 64.061 62.100 0.387 0.000 1.072 157 T CB -0.658 68.482 68.868 0.454 0.000 0.863 157 T HN 1.916 nan 8.240 nan 0.000 0.562 158 G N 0.819 109.794 108.800 0.292 0.000 2.598 158 G HA2 0.014 3.974 3.960 0.000 0.000 0.215 158 G HA3 0.014 3.974 3.960 0.000 0.000 0.215 158 G C 1.199 176.158 174.900 0.099 0.000 1.131 158 G CA 0.332 45.542 45.100 0.182 0.000 0.785 158 G HN 0.557 nan 8.290 nan 0.000 0.539 159 I N 1.439 122.034 120.570 0.041 0.000 2.493 159 I HA 0.035 4.205 4.170 0.000 0.000 0.254 159 I C 2.807 178.796 176.117 -0.213 0.000 1.160 159 I CA 0.670 61.826 61.300 -0.240 0.000 1.445 159 I CB -0.275 37.467 38.000 -0.428 0.000 1.086 159 I HN 0.196 nan 8.210 nan 0.000 0.433 160 A N 2.357 125.145 122.820 -0.053 0.000 1.859 160 A HA -0.232 4.088 4.320 0.000 0.000 0.218 160 A C 0.082 177.470 177.584 -0.327 0.000 1.242 160 A CA 2.724 54.678 52.037 -0.138 0.000 0.661 160 A CB -2.563 16.442 19.000 0.010 0.000 0.842 160 A HN 0.435 nan 8.150 nan 0.000 0.455 161 P HA -0.162 nan 4.420 nan 0.000 0.223 161 P C 1.261 177.910 177.300 -1.085 0.000 1.144 161 P CA 1.411 64.173 63.100 -0.562 0.000 0.783 161 P CB -0.230 31.302 31.700 -0.280 0.000 0.771 162 M N -0.406 118.803 119.600 -0.652 0.000 2.193 162 M HA -0.015 4.465 4.480 0.000 0.000 0.265 162 M C 2.457 178.422 176.300 -0.559 0.000 1.071 162 M CA 1.268 56.247 55.300 -0.535 0.000 1.140 162 M CB -1.667 30.764 32.600 -0.282 0.000 1.369 162 M HN -0.034 nan 8.290 nan 0.000 0.423 163 R N 0.826 120.927 120.500 -0.665 0.000 2.105 163 R HA -0.149 4.191 4.340 0.000 0.000 0.239 163 R C 2.203 178.012 176.300 -0.817 0.000 1.135 163 R CA 2.238 57.759 56.100 -0.966 0.000 0.967 163 R CB -0.261 29.225 30.300 -1.356 0.000 0.861 163 R HN 0.550 nan 8.270 nan 0.000 0.442 164 T N -1.556 112.600 114.554 -0.664 0.000 2.777 164 T HA -0.143 4.207 4.350 0.000 0.000 0.266 164 T C 1.646 176.220 174.700 -0.211 0.000 1.040 164 T CA 1.115 62.963 62.100 -0.421 0.000 1.141 164 T CB -0.530 68.113 68.868 -0.375 0.000 0.868 164 T HN 0.198 nan 8.240 nan 0.000 0.444 165 Y N 2.185 122.331 120.300 -0.257 0.000 2.060 165 Y HA 0.115 4.665 4.550 0.000 0.000 0.276 165 Y C 2.661 178.446 175.900 -0.192 0.000 1.127 165 Y CA -0.030 57.897 58.100 -0.289 0.000 1.104 165 Y CB -1.446 36.776 38.460 -0.396 0.000 0.983 165 Y HN 0.123 nan 8.280 nan 0.000 0.483 166 L N -1.518 119.739 121.223 0.057 0.000 2.010 166 L HA -0.346 3.994 4.340 0.000 0.000 0.219 166 L C 2.608 179.683 176.870 0.342 0.000 1.077 166 L CA 1.889 56.830 54.840 0.169 0.000 0.773 166 L CB -0.883 41.249 42.059 0.122 0.000 0.892 166 L HN 0.408 nan 8.230 nan 0.000 0.436 167 W N 0.184 121.409 121.300 -0.125 0.000 2.318 167 W HA -0.271 4.389 4.660 0.000 0.000 0.313 167 W C 2.959 179.428 176.519 -0.083 0.000 1.221 167 W CA 1.025 58.320 57.345 -0.083 0.000 1.266 167 W CB -0.280 29.123 29.460 -0.095 0.000 1.150 167 W HN 0.218 nan 8.180 nan 0.000 0.496 168 R N 0.309 120.895 120.500 0.143 0.000 2.096 168 R HA -0.194 4.146 4.340 0.000 0.000 0.235 168 R C 2.114 178.372 176.300 -0.069 0.000 1.127 168 R CA 1.843 57.952 56.100 0.015 0.000 0.968 168 R CB -0.410 29.840 30.300 -0.083 0.000 0.861 168 R HN 0.175 nan 8.270 nan 0.000 0.440 169 M N -1.116 118.343 119.600 -0.235 0.000 2.193 169 M HA -0.005 4.475 4.480 0.000 0.000 0.265 169 M C 0.982 176.698 176.300 -0.973 0.000 1.071 169 M CA 1.576 56.467 55.300 -0.682 0.000 1.140 169 M CB 0.176 31.969 32.600 -1.344 0.000 1.369 169 M HN 0.109 nan 8.290 nan 0.000 0.423 170 F N -1.243 118.571 119.950 -0.227 0.000 2.747 170 F HA 0.246 4.773 4.527 0.000 0.000 0.305 170 F C 0.588 176.295 175.800 -0.155 0.000 1.065 170 F CA -0.595 57.185 58.000 -0.366 0.000 1.230 170 F CB 0.152 38.923 39.000 -0.382 0.000 1.027 170 F HN -0.320 nan 8.300 nan 0.000 0.607 171 K N 2.838 123.223 120.400 -0.026 0.000 2.453 171 K HA -0.061 4.259 4.320 0.000 0.000 0.280 171 K C 0.614 177.208 176.600 -0.009 0.000 1.045 171 K CA 0.354 56.581 56.287 -0.099 0.000 1.059 171 K CB 0.231 32.583 32.500 -0.247 0.000 0.901 171 K HN 0.263 nan 8.250 nan 0.000 0.475 172 D N 2.921 123.342 120.400 0.036 0.000 2.204 172 D HA -0.279 4.361 4.640 0.000 0.000 0.189 172 D C 1.541 177.850 176.300 0.015 0.000 1.006 172 D CA 2.177 56.209 54.000 0.054 0.000 0.855 172 D CB 0.104 40.928 40.800 0.040 0.000 0.946 172 D HN 0.650 nan 8.370 nan 0.000 0.448 173 A N 1.297 124.111 122.820 -0.009 0.000 1.940 173 A HA -0.217 4.103 4.320 0.000 0.000 0.219 173 A C 2.128 179.693 177.584 -0.031 0.000 1.176 173 A CA 1.476 53.501 52.037 -0.020 0.000 0.631 173 A CB -0.334 18.655 19.000 -0.018 0.000 0.814 173 A HN 0.103 nan 8.150 nan 0.000 0.446 174 E N -0.254 119.939 120.200 -0.012 0.000 2.072 174 E HA -0.151 4.199 4.350 0.000 0.000 0.191 174 E C 2.240 178.840 176.600 0.000 0.000 0.985 174 E CA 0.812 57.214 56.400 0.004 0.000 0.801 174 E CB -0.325 29.403 29.700 0.047 0.000 0.750 174 E HN 0.588 nan 8.360 nan 0.000 0.452 175 R N 0.308 120.809 120.500 0.002 0.000 2.105 175 R HA -0.120 4.220 4.340 0.000 0.000 0.239 175 R C 2.286 178.589 176.300 0.006 0.000 1.135 175 R CA 1.217 57.322 56.100 0.008 0.000 0.967 175 R CB -0.238 30.075 30.300 0.023 0.000 0.861 175 R HN 0.091 nan 8.270 nan 0.000 0.442 176 A N 1.159 123.975 122.820 -0.007 0.000 1.832 176 A HA -0.052 4.268 4.320 0.000 0.000 0.214 176 A C 2.169 179.728 177.584 -0.041 0.000 1.200 176 A CA 1.505 53.532 52.037 -0.018 0.000 0.610 176 A CB -0.729 18.257 19.000 -0.023 0.000 0.842 176 A HN 0.377 nan 8.150 nan 0.000 0.444 177 A N -0.634 122.132 122.820 -0.090 0.000 2.264 177 A HA 0.058 4.378 4.320 0.000 0.000 0.207 177 A C 0.365 177.884 177.584 -0.107 0.000 1.196 177 A CA 0.430 52.367 52.037 -0.166 0.000 0.778 177 A CB -0.484 18.296 19.000 -0.367 0.000 0.779 177 A HN 0.445 nan 8.150 nan 0.000 0.483 178 N N -0.319 118.370 118.700 -0.018 0.000 2.640 178 N HA 0.183 4.923 4.740 0.000 0.000 0.262 178 N C -2.557 172.988 175.510 0.059 0.000 1.174 178 N CA -0.926 52.158 53.050 0.056 0.000 0.791 178 N CB 2.006 40.558 38.487 0.109 0.000 1.279 178 N HN 0.108 nan 8.380 nan 0.000 0.535 179 P HA -0.092 nan 4.420 nan 0.000 0.216 179 P C 1.042 178.372 177.300 0.050 0.000 1.156 179 P CA 1.112 64.234 63.100 0.036 0.000 0.855 179 P CB 0.421 32.135 31.700 0.024 0.000 0.786 180 E N -0.147 120.096 120.200 0.070 0.000 2.463 180 E HA -0.190 4.161 4.350 0.000 0.000 0.201 180 E C -0.357 176.335 176.600 0.152 0.000 1.045 180 E CA 0.587 57.038 56.400 0.086 0.000 0.872 180 E CB -0.800 28.948 29.700 0.080 0.000 0.797 180 E HN 0.335 nan 8.360 nan 0.000 0.538 181 Y N 1.629 121.926 120.300 -0.006 0.000 2.609 181 Y HA 0.239 4.789 4.550 0.000 0.000 0.350 181 Y C -0.867 175.023 175.900 -0.017 0.000 1.050 181 Y CA -0.868 57.225 58.100 -0.010 0.000 1.290 181 Y CB 0.676 39.119 38.460 -0.028 0.000 1.094 181 Y HN -0.181 nan 8.280 nan 0.000 0.583 182 Q N 5.267 124.938 119.800 -0.216 0.000 2.466 182 Q HA 0.170 4.510 4.340 0.000 0.000 0.242 182 Q C -0.883 174.930 176.000 -0.312 0.000 1.046 182 Q CA -0.687 55.003 55.803 -0.189 0.000 0.841 182 Q CB 1.092 29.770 28.738 -0.099 0.000 1.193 182 Q HN 0.641 nan 8.270 nan 0.000 0.508 183 F N 2.681 122.281 119.950 -0.584 0.000 2.571 183 F HA -0.008 4.519 4.527 0.000 0.000 0.384 183 F C 0.892 176.505 175.800 -0.312 0.000 1.058 183 F CA 0.866 58.513 58.000 -0.589 0.000 1.200 183 F CB 0.476 39.051 39.000 -0.709 0.000 1.077 183 F HN 0.365 nan 8.300 nan 0.000 0.558 184 K N 3.374 123.275 120.400 -0.832 0.000 2.474 184 K HA 0.221 4.541 4.320 0.000 0.000 0.204 184 K C 1.195 177.386 176.600 -0.682 0.000 1.220 184 K CA 0.212 56.160 56.287 -0.566 0.000 0.966 184 K CB 0.524 32.851 32.500 -0.287 0.000 1.049 184 K HN 0.780 nan 8.250 nan 0.000 0.554 185 G N 1.100 109.249 108.800 -1.084 0.000 2.527 185 G HA2 0.029 3.989 3.960 0.000 0.000 0.279 185 G HA3 0.029 3.989 3.960 0.000 0.000 0.279 185 G C -0.807 173.938 174.900 -0.259 0.000 1.374 185 G CA -0.256 44.522 45.100 -0.538 0.000 1.053 185 G HN 0.082 nan 8.290 nan 0.000 0.539 186 F N -0.285 119.695 119.950 0.050 0.000 2.443 186 F HA 0.645 5.172 4.527 0.000 0.000 0.335 186 F C 0.122 176.216 175.800 0.490 0.000 1.104 186 F CA -1.083 57.061 58.000 0.240 0.000 1.013 186 F CB 2.161 41.261 39.000 0.166 0.000 1.136 186 F HN 0.338 nan 8.300 nan 0.000 0.470 187 S N 5.649 121.189 115.700 -0.267 0.000 2.532 187 S HA 0.535 5.005 4.470 0.000 0.000 0.299 187 S C -2.254 172.141 174.600 -0.340 0.000 1.105 187 S CA -0.362 57.811 58.200 -0.046 0.000 1.018 187 S CB 0.641 64.088 63.200 0.411 0.000 1.021 187 S HN 0.648 nan 8.310 nan 0.000 0.483 188 W N 6.780 127.890 121.300 -0.316 0.000 2.756 188 W HA 0.560 5.220 4.660 0.000 0.000 0.333 188 W C -2.199 174.318 176.519 -0.003 0.000 1.025 188 W CA -1.491 55.712 57.345 -0.237 0.000 1.246 188 W CB 0.875 30.242 29.460 -0.155 0.000 1.358 188 W HN 0.530 nan 8.180 nan 0.000 0.444 189 L N 7.150 128.598 121.223 0.376 0.000 2.295 189 L HA 0.714 5.054 4.340 0.000 0.000 0.285 189 L C -1.217 175.728 176.870 0.124 0.000 1.035 189 L CA -0.554 54.429 54.840 0.237 0.000 0.806 189 L CB 1.713 44.025 42.059 0.420 0.000 1.214 189 L HN 0.118 nan 8.230 nan 0.000 0.426 190 V N 6.277 126.215 119.914 0.039 0.000 2.276 190 V HA 0.303 4.423 4.120 0.000 0.000 0.268 190 V C -0.464 175.773 176.094 0.238 0.000 1.032 190 V CA -0.432 61.903 62.300 0.057 0.000 0.810 190 V CB 0.335 32.091 31.823 -0.112 0.000 1.060 190 V HN 0.615 nan 8.190 nan 0.000 0.446 191 F N 3.178 123.225 119.950 0.161 0.000 2.404 191 F HA 0.815 5.342 4.527 0.000 0.000 0.345 191 F C 0.667 176.590 175.800 0.205 0.000 1.110 191 F CA -1.310 56.813 58.000 0.204 0.000 1.130 191 F CB 1.501 40.688 39.000 0.312 0.000 1.129 191 F HN 0.454 nan 8.300 nan 0.000 0.500 192 G N 5.472 114.349 108.800 0.128 0.000 2.544 192 G HA2 0.618 4.578 3.960 0.000 0.000 0.313 192 G HA3 0.618 4.578 3.960 0.000 0.000 0.313 192 G C -1.578 173.145 174.900 -0.296 0.000 1.316 192 G CA -0.470 44.584 45.100 -0.078 0.000 0.944 192 G HN 0.937 nan 8.290 nan 0.000 0.489 193 V N -0.094 119.627 119.914 -0.321 0.000 3.165 193 V HA 0.763 4.883 4.120 0.000 0.000 0.309 193 V C -2.226 173.789 176.094 -0.133 0.000 1.267 193 V CA -1.850 60.280 62.300 -0.283 0.000 1.067 193 V CB 2.147 33.692 31.823 -0.463 0.000 1.082 193 V HN 0.440 nan 8.190 nan 0.000 0.451 194 P HA 0.093 nan 4.420 nan 0.000 0.217 194 P C 0.532 177.800 177.300 -0.053 0.000 1.154 194 P CA 1.905 64.986 63.100 -0.032 0.000 0.841 194 P CB 0.269 31.964 31.700 -0.009 0.000 0.790 195 T N -5.684 108.819 114.554 -0.085 0.000 2.841 195 T HA 0.358 4.708 4.350 0.000 0.000 0.296 195 T C 0.938 175.561 174.700 -0.129 0.000 1.166 195 T CA -0.327 61.723 62.100 -0.084 0.000 1.007 195 T CB 0.963 69.800 68.868 -0.052 0.000 1.253 195 T HN -0.267 nan 8.240 nan 0.000 0.511 196 T N 1.793 116.277 114.554 -0.117 0.000 2.746 196 T HA 0.044 4.394 4.350 0.000 0.000 0.267 196 T C -1.099 173.536 174.700 -0.109 0.000 1.039 196 T CA 1.793 63.808 62.100 -0.142 0.000 1.142 196 T CB -1.435 67.379 68.868 -0.091 0.000 0.866 196 T HN 0.529 nan 8.240 nan 0.000 0.444 197 P HA 0.000 nan 4.420 nan 0.000 0.223 197 P C 0.631 177.893 177.300 -0.062 0.000 1.144 197 P CA 0.931 64.000 63.100 -0.052 0.000 0.783 197 P CB -0.179 31.500 31.700 -0.035 0.000 0.771 198 N N -1.218 117.431 118.700 -0.085 0.000 2.322 198 N HA 0.103 4.843 4.740 0.000 0.000 0.194 198 N C 0.123 175.558 175.510 -0.125 0.000 1.126 198 N CA 0.033 53.030 53.050 -0.088 0.000 0.845 198 N CB -0.323 38.112 38.487 -0.086 0.000 0.976 198 N HN 0.148 nan 8.380 nan 0.000 0.475 199 I N 2.078 122.560 120.570 -0.145 0.000 2.311 199 I HA 0.043 4.213 4.170 0.000 0.000 0.297 199 I C -0.119 176.047 176.117 0.082 0.000 1.131 199 I CA -0.278 60.944 61.300 -0.130 0.000 1.289 199 I CB 0.052 37.914 38.000 -0.229 0.000 1.446 199 I HN -0.075 nan 8.210 nan 0.000 0.524 200 L N 7.740 129.103 121.223 0.234 0.000 2.499 200 L HA 0.006 4.346 4.340 0.000 0.000 0.273 200 L C 0.172 177.140 176.870 0.162 0.000 1.195 200 L CA -0.153 54.714 54.840 0.045 0.000 0.882 200 L CB -0.397 41.721 42.059 0.097 0.000 1.133 200 L HN 0.583 nan 8.230 nan 0.000 0.483 201 Y N 0.804 121.194 120.300 0.150 0.000 4.079 201 Y HA -0.346 4.204 4.550 0.000 0.000 0.223 201 Y C 1.654 177.706 175.900 0.252 0.000 1.155 201 Y CA 1.032 59.235 58.100 0.171 0.000 1.805 201 Y CB -1.925 36.608 38.460 0.121 0.000 1.571 201 Y HN 0.629 nan 8.280 nan 0.000 0.654 202 K N 0.608 121.188 120.400 0.299 0.000 1.980 202 K HA -0.301 4.019 4.320 0.000 0.000 0.223 202 K C 1.667 178.439 176.600 0.287 0.000 1.052 202 K CA 2.335 58.805 56.287 0.306 0.000 0.974 202 K CB -0.070 32.532 32.500 0.171 0.000 0.734 202 K HN 0.360 nan 8.250 nan 0.000 0.447 203 E N 0.915 121.235 120.200 0.201 0.000 2.094 203 E HA -0.264 4.086 4.350 0.000 0.000 0.232 203 E C 1.846 178.550 176.600 0.172 0.000 1.055 203 E CA 2.314 58.809 56.400 0.159 0.000 0.923 203 E CB -0.480 29.290 29.700 0.116 0.000 0.815 203 E HN 0.429 nan 8.360 nan 0.000 0.502 204 E N 0.128 120.439 120.200 0.186 0.000 2.136 204 E HA -0.253 4.097 4.350 0.000 0.000 0.202 204 E C 2.284 178.968 176.600 0.140 0.000 1.019 204 E CA 1.281 57.749 56.400 0.113 0.000 0.819 204 E CB -0.360 29.459 29.700 0.199 0.000 0.739 204 E HN 0.211 nan 8.360 nan 0.000 0.458 205 L N 0.673 122.091 121.223 0.326 0.000 2.046 205 L HA -0.216 4.124 4.340 0.000 0.000 0.208 205 L C 2.316 179.402 176.870 0.359 0.000 1.077 205 L CA 1.387 56.457 54.840 0.383 0.000 0.747 205 L CB -0.288 42.068 42.059 0.494 0.000 0.896 205 L HN 0.154 nan 8.230 nan 0.000 0.432 206 E N -0.633 119.737 120.200 0.283 0.000 2.216 206 E HA -0.220 4.130 4.350 0.000 0.000 0.192 206 E C 1.933 178.615 176.600 0.138 0.000 0.988 206 E CA 0.457 56.980 56.400 0.204 0.000 0.834 206 E CB 0.044 29.856 29.700 0.188 0.000 0.772 206 E HN 0.428 nan 8.360 nan 0.000 0.479 207 E N 1.070 121.335 120.200 0.109 0.000 2.118 207 E HA -0.208 4.142 4.350 0.000 0.000 0.195 207 E C 1.946 178.572 176.600 0.043 0.000 0.992 207 E CA 0.937 57.366 56.400 0.048 0.000 0.804 207 E CB 0.019 29.723 29.700 0.005 0.000 0.741 207 E HN 0.276 nan 8.360 nan 0.000 0.458 208 I N 0.458 121.067 120.570 0.065 0.000 2.439 208 I HA -0.210 3.960 4.170 0.000 0.000 0.251 208 I C 2.621 178.837 176.117 0.164 0.000 1.139 208 I CA 0.675 62.015 61.300 0.068 0.000 1.438 208 I CB -0.213 37.714 38.000 -0.121 0.000 1.085 208 I HN 0.139 nan 8.210 nan 0.000 0.427 209 Q N 0.935 120.868 119.800 0.222 0.000 2.096 209 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 209 Q C 2.258 178.283 176.000 0.041 0.000 0.982 209 Q CA 1.787 57.655 55.803 0.108 0.000 0.850 209 Q CB 0.016 28.767 28.738 0.022 0.000 0.901 209 Q HN 0.433 nan 8.270 nan 0.000 0.422 210 Q N -0.109 119.709 119.800 0.030 0.000 2.083 210 Q HA -0.113 4.227 4.340 0.000 0.000 0.198 210 Q C 1.995 177.968 176.000 -0.044 0.000 0.969 210 Q CA 1.338 57.137 55.803 -0.007 0.000 0.838 210 Q CB -0.279 28.454 28.738 -0.008 0.000 0.900 210 Q HN 0.364 nan 8.270 nan 0.000 0.436 211 K N 0.020 120.387 120.400 -0.055 0.000 2.009 211 K HA -0.140 4.180 4.320 0.000 0.000 0.210 211 K C 0.146 176.514 176.600 -0.386 0.000 1.049 211 K CA 1.234 57.391 56.287 -0.216 0.000 0.929 211 K CB 0.122 32.543 32.500 -0.131 0.000 0.714 211 K HN 0.108 nan 8.250 nan 0.000 0.440 212 Y N 0.091 120.397 120.300 0.011 0.000 2.495 212 Y HA 0.244 4.794 4.550 0.000 0.000 0.362 212 Y C -1.981 173.937 175.900 0.030 0.000 0.956 212 Y CA -2.010 56.124 58.100 0.056 0.000 1.127 212 Y CB 1.279 39.832 38.460 0.156 0.000 1.173 212 Y HN 0.202 nan 8.280 nan 0.000 0.639 213 P HA -0.183 nan 4.420 nan 0.000 0.222 213 P C 0.326 177.680 177.300 0.091 0.000 1.142 213 P CA 1.539 64.675 63.100 0.059 0.000 0.788 213 P CB 0.560 32.268 31.700 0.013 0.000 0.767 214 D N -1.222 119.268 120.400 0.150 0.000 2.462 214 D HA 0.081 4.721 4.640 0.000 0.000 0.221 214 D C 0.639 177.119 176.300 0.301 0.000 1.173 214 D CA 0.125 54.226 54.000 0.167 0.000 0.831 214 D CB -0.059 40.802 40.800 0.101 0.000 1.001 214 D HN 0.144 nan 8.370 nan 0.000 0.499 215 N N -0.966 117.948 118.700 0.357 0.000 2.166 215 N HA 0.108 4.848 4.740 0.000 0.000 0.222 215 N C -0.716 175.009 175.510 0.359 0.000 1.282 215 N CA -0.246 53.083 53.050 0.466 0.000 0.890 215 N CB 1.212 40.049 38.487 0.584 0.000 1.114 215 N HN -0.061 nan 8.380 nan 0.000 0.494 216 F N 1.605 121.521 119.950 -0.057 0.000 2.529 216 F HA 0.562 5.089 4.527 0.000 0.000 0.320 216 F C -0.931 174.776 175.800 -0.155 0.000 1.118 216 F CA -1.362 56.496 58.000 -0.237 0.000 0.915 216 F CB 1.408 40.100 39.000 -0.512 0.000 1.161 216 F HN -0.298 nan 8.300 nan 0.000 0.445 217 R N 6.969 126.967 120.500 -0.836 0.000 2.422 217 R HA 0.534 4.874 4.340 0.000 0.000 0.307 217 R C -2.101 173.743 176.300 -0.760 0.000 1.004 217 R CA -0.859 54.797 56.100 -0.741 0.000 0.882 217 R CB 1.140 31.028 30.300 -0.687 0.000 1.164 217 R HN 0.701 nan 8.270 nan 0.000 0.489 218 L N 3.522 124.240 121.223 -0.841 0.000 2.276 218 L HA 0.479 4.819 4.340 0.000 0.000 0.286 218 L C -1.046 175.646 176.870 -0.296 0.000 1.061 218 L CA 0.546 55.068 54.840 -0.530 0.000 0.807 218 L CB 1.844 43.609 42.059 -0.490 0.000 1.177 218 L HN 0.570 nan 8.230 nan 0.000 0.429 219 T N 5.092 119.579 114.554 -0.111 0.000 2.890 219 T HA 0.462 4.812 4.350 0.000 0.000 0.295 219 T C -1.060 173.662 174.700 0.038 0.000 0.993 219 T CA -0.167 61.913 62.100 -0.032 0.000 0.979 219 T CB 0.343 69.314 68.868 0.172 0.000 0.967 219 T HN 0.256 nan 8.240 nan 0.000 0.441 220 Y N 1.142 121.520 120.300 0.131 0.000 2.354 220 Y HA 0.659 5.209 4.550 0.000 0.000 0.322 220 Y C 0.537 176.483 175.900 0.076 0.000 1.253 220 Y CA -1.847 56.313 58.100 0.100 0.000 1.272 220 Y CB 1.160 39.659 38.460 0.065 0.000 1.255 220 Y HN 0.692 nan 8.280 nan 0.000 0.500 221 A N 2.806 125.766 122.820 0.233 0.000 3.082 221 A HA 0.458 4.778 4.320 0.000 0.000 0.328 221 A C -0.728 176.896 177.584 0.066 0.000 1.089 221 A CA -0.475 51.647 52.037 0.141 0.000 0.802 221 A CB -1.011 18.076 19.000 0.145 0.000 1.138 221 A HN 0.728 nan 8.150 nan 0.000 0.474 222 I N 1.972 122.566 120.570 0.039 0.000 2.280 222 I HA -0.006 4.164 4.170 0.000 0.000 0.287 222 I C 1.871 177.981 176.117 -0.013 0.000 1.121 222 I CA 0.193 61.471 61.300 -0.037 0.000 1.798 222 I CB -0.440 37.523 38.000 -0.062 0.000 1.489 222 I HN 0.707 nan 8.210 nan 0.000 0.805 223 S N 4.516 120.230 115.700 0.024 0.000 2.331 223 S HA -0.364 4.106 4.470 0.000 0.000 0.358 223 S C 1.886 176.472 174.600 -0.023 0.000 1.150 223 S CA 2.315 60.535 58.200 0.033 0.000 1.766 223 S CB -0.172 63.120 63.200 0.153 0.000 1.490 223 S HN 0.705 nan 8.310 nan 0.000 0.490 224 R N 0.825 121.321 120.500 -0.006 0.000 2.325 224 R HA 0.221 4.561 4.340 0.000 0.000 0.214 224 R C 1.414 177.702 176.300 -0.020 0.000 0.961 224 R CA 0.709 56.800 56.100 -0.014 0.000 1.086 224 R CB -0.113 30.187 30.300 0.000 0.000 1.037 224 R HN 0.631 nan 8.270 nan 0.000 0.493 225 E N -0.027 120.160 120.200 -0.022 0.000 2.541 225 E HA 0.091 4.441 4.350 0.000 0.000 0.219 225 E C -0.212 176.382 176.600 -0.010 0.000 0.922 225 E CA 0.115 56.505 56.400 -0.016 0.000 1.095 225 E CB 0.904 30.592 29.700 -0.019 0.000 1.112 225 E HN 0.209 nan 8.360 nan 0.000 0.516 226 Q N 0.733 120.523 119.800 -0.016 0.000 2.372 226 Q HA 0.436 4.776 4.340 0.000 0.000 0.273 226 Q C -1.109 174.868 176.000 -0.039 0.000 1.078 226 Q CA -0.537 55.260 55.803 -0.010 0.000 0.806 226 Q CB 2.760 31.508 28.738 0.016 0.000 1.332 226 Q HN -0.140 nan 8.270 nan 0.000 0.435 227 K N 1.709 122.089 120.400 -0.034 0.000 2.259 227 K HA 0.395 4.715 4.320 0.000 0.000 0.249 227 K C -0.435 176.139 176.600 -0.043 0.000 0.942 227 K CA -0.875 55.378 56.287 -0.056 0.000 0.816 227 K CB 1.383 33.856 32.500 -0.045 0.000 1.155 227 K HN 0.622 nan 8.250 nan 0.000 0.428 228 N N 1.193 119.856 118.700 -0.061 0.000 2.491 228 N HA 0.212 4.952 4.740 0.000 0.000 0.279 228 N C -2.183 173.309 175.510 -0.029 0.000 1.236 228 N CA -1.473 51.554 53.050 -0.038 0.000 0.982 228 N CB 0.443 38.902 38.487 -0.048 0.000 1.194 228 N HN 0.052 nan 8.380 nan 0.000 0.582 229 P HA -0.199 nan 4.420 nan 0.000 0.219 229 P C 0.930 178.218 177.300 -0.019 0.000 1.158 229 P CA 2.067 65.157 63.100 -0.016 0.000 0.895 229 P CB 0.125 31.817 31.700 -0.013 0.000 0.792 230 Q N -2.442 117.345 119.800 -0.022 0.000 2.369 230 Q HA 0.180 4.520 4.340 0.000 0.000 0.206 230 Q C 1.649 177.633 176.000 -0.027 0.000 0.963 230 Q CA 1.343 57.133 55.803 -0.022 0.000 0.894 230 Q CB -0.661 28.065 28.738 -0.020 0.000 0.965 230 Q HN 0.353 nan 8.270 nan 0.000 0.475 231 G N -1.474 107.304 108.800 -0.036 0.000 2.201 231 G HA2 -0.176 3.784 3.960 0.000 0.000 0.212 231 G HA3 -0.176 3.784 3.960 0.000 0.000 0.212 231 G C 0.520 175.383 174.900 -0.062 0.000 0.994 231 G CA -0.347 44.728 45.100 -0.041 0.000 0.644 231 G HN 0.640 nan 8.290 nan 0.000 0.508 232 G N -0.283 108.469 108.800 -0.080 0.000 2.611 232 G HA2 0.479 4.439 3.960 0.000 0.000 0.273 232 G HA3 0.479 4.439 3.960 0.000 0.000 0.273 232 G C 0.276 175.057 174.900 -0.198 0.000 1.305 232 G CA -0.406 44.621 45.100 -0.123 0.000 1.010 232 G HN 0.506 nan 8.290 nan 0.000 0.509 233 R N -0.770 119.534 120.500 -0.327 0.000 2.489 233 R HA 0.093 4.433 4.340 0.000 0.000 0.287 233 R C 0.291 176.229 176.300 -0.603 0.000 1.053 233 R CA -0.388 55.436 56.100 -0.461 0.000 1.036 233 R CB 0.517 30.457 30.300 -0.599 0.000 0.966 233 R HN 0.381 nan 8.270 nan 0.000 0.432 234 M N 5.009 124.419 119.600 -0.316 0.000 2.538 234 M HA 0.083 4.563 4.480 0.000 0.000 0.327 234 M C -1.506 174.764 176.300 -0.050 0.000 1.545 234 M CA 0.416 55.621 55.300 -0.159 0.000 1.380 234 M CB -0.191 32.385 32.600 -0.040 0.000 1.657 234 M HN 0.309 nan 8.290 nan 0.000 0.459 235 Y N 3.097 123.407 120.300 0.017 0.000 2.458 235 Y HA 0.300 4.850 4.550 0.000 0.000 0.322 235 Y C 1.478 177.395 175.900 0.027 0.000 1.259 235 Y CA -1.266 56.842 58.100 0.014 0.000 1.302 235 Y CB 0.230 38.694 38.460 0.007 0.000 1.314 235 Y HN 0.489 nan 8.280 nan 0.000 0.509 236 I N 1.315 122.009 120.570 0.205 0.000 2.181 236 I HA -0.322 3.848 4.170 0.000 0.000 0.247 236 I C 2.169 178.346 176.117 0.100 0.000 1.081 236 I CA 2.000 63.372 61.300 0.120 0.000 1.340 236 I CB -0.499 37.543 38.000 0.070 0.000 1.036 236 I HN 0.763 nan 8.210 nan 0.000 0.417 237 Q N -0.391 119.474 119.800 0.109 0.000 2.187 237 Q HA -0.171 4.169 4.340 0.000 0.000 0.199 237 Q C 1.482 177.532 176.000 0.083 0.000 0.957 237 Q CA 1.195 57.047 55.803 0.083 0.000 0.857 237 Q CB -0.885 27.900 28.738 0.078 0.000 0.929 237 Q HN 0.422 nan 8.270 nan 0.000 0.453 238 D N 0.967 121.429 120.400 0.103 0.000 2.190 238 D HA -0.137 4.503 4.640 0.000 0.000 0.200 238 D C 1.951 178.304 176.300 0.088 0.000 0.992 238 D CA 0.924 54.969 54.000 0.075 0.000 0.854 238 D CB 0.051 40.884 40.800 0.055 0.000 0.936 238 D HN 0.178 nan 8.370 nan 0.000 0.462 239 R N 0.348 120.918 120.500 0.117 0.000 2.062 239 R HA 0.015 4.355 4.340 0.000 0.000 0.226 239 R C 2.507 178.922 176.300 0.191 0.000 1.125 239 R CA 0.257 56.464 56.100 0.177 0.000 0.966 239 R CB -0.978 29.416 30.300 0.157 0.000 0.861 239 R HN 0.150 nan 8.270 nan 0.000 0.433 240 V N 1.616 121.577 119.914 0.079 0.000 2.287 240 V HA -0.241 3.879 4.120 0.000 0.000 0.248 240 V C 2.565 178.696 176.094 0.061 0.000 1.053 240 V CA 1.988 64.302 62.300 0.023 0.000 1.027 240 V CB -0.945 30.871 31.823 -0.012 0.000 0.646 240 V HN 0.315 nan 8.190 nan 0.000 0.447 241 A N -0.521 122.326 122.820 0.046 0.000 1.940 241 A HA -0.309 4.011 4.320 0.000 0.000 0.219 241 A C 2.284 179.886 177.584 0.030 0.000 1.176 241 A CA 2.142 54.191 52.037 0.020 0.000 0.631 241 A CB -0.575 18.433 19.000 0.013 0.000 0.814 241 A HN 0.653 nan 8.150 nan 0.000 0.446 242 E N -0.929 119.305 120.200 0.057 0.000 2.085 242 E HA -0.249 4.101 4.350 0.000 0.000 0.194 242 E C 0.959 177.481 176.600 -0.130 0.000 0.994 242 E CA 1.552 57.931 56.400 -0.035 0.000 0.801 242 E CB -0.112 29.573 29.700 -0.025 0.000 0.743 242 E HN 0.828 nan 8.360 nan 0.000 0.453 243 H N -1.195 117.940 119.070 0.108 0.000 2.505 243 H HA 0.370 4.926 4.556 0.000 0.000 0.286 243 H C 1.204 176.619 175.328 0.144 0.000 1.072 243 H CA 0.333 56.492 56.048 0.184 0.000 1.141 243 H CB 0.625 30.611 29.762 0.373 0.000 1.550 243 H HN 0.250 nan 8.280 nan 0.000 0.547 244 A N 0.726 123.632 122.820 0.142 0.000 2.001 244 A HA -0.331 3.989 4.320 0.000 0.000 0.224 244 A C 1.863 179.535 177.584 0.146 0.000 1.203 244 A CA 2.459 54.539 52.037 0.073 0.000 0.667 244 A CB -0.266 18.722 19.000 -0.019 0.000 0.823 244 A HN 0.395 nan 8.150 nan 0.000 0.473 245 D N -1.258 119.250 120.400 0.181 0.000 2.137 245 D HA -0.071 4.569 4.640 0.000 0.000 0.202 245 D C 2.322 178.802 176.300 0.299 0.000 0.970 245 D CA 1.205 55.352 54.000 0.246 0.000 0.837 245 D CB -0.298 40.605 40.800 0.173 0.000 0.981 245 D HN 0.677 nan 8.370 nan 0.000 0.475 246 Q N 0.418 120.411 119.800 0.323 0.000 1.993 246 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 246 Q C 2.565 178.825 176.000 0.433 0.000 0.984 246 Q CA 0.807 56.832 55.803 0.371 0.000 0.837 246 Q CB -0.202 28.844 28.738 0.513 0.000 0.902 246 Q HN 0.272 nan 8.270 nan 0.000 0.423 247 L N -0.004 121.489 121.223 0.449 0.000 2.187 247 L HA -0.201 4.139 4.340 0.000 0.000 0.213 247 L C 2.198 179.272 176.870 0.341 0.000 1.100 247 L CA 1.093 56.123 54.840 0.317 0.000 0.765 247 L CB -0.499 41.599 42.059 0.066 0.000 0.904 247 L HN 0.496 nan 8.230 nan 0.000 0.437 248 W N 0.667 122.022 121.300 0.090 0.000 2.418 248 W HA -0.232 4.428 4.660 0.000 0.000 0.319 248 W C 2.415 178.995 176.519 0.103 0.000 1.183 248 W CA 0.651 58.020 57.345 0.040 0.000 1.327 248 W CB -0.102 29.343 29.460 -0.026 0.000 1.163 248 W HN 0.062 nan 8.180 nan 0.000 0.479 249 Q N 1.104 120.841 119.800 -0.104 0.000 2.248 249 Q HA -0.249 4.091 4.340 0.000 0.000 0.208 249 Q C 2.113 178.025 176.000 -0.146 0.000 0.984 249 Q CA 1.959 57.586 55.803 -0.294 0.000 0.875 249 Q CB -0.784 27.912 28.738 -0.071 0.000 0.910 249 Q HN 0.415 nan 8.270 nan 0.000 0.433 250 L N -0.797 120.462 121.223 0.060 0.000 2.095 250 L HA 0.016 4.356 4.340 0.000 0.000 0.204 250 L C 1.885 178.854 176.870 0.164 0.000 1.080 250 L CA 1.396 56.336 54.840 0.165 0.000 0.759 250 L CB -0.325 41.948 42.059 0.357 0.000 0.914 250 L HN 0.270 nan 8.230 nan 0.000 0.439 251 I N -0.653 120.039 120.570 0.202 0.000 2.361 251 I HA -0.267 3.903 4.170 0.000 0.000 0.251 251 I C 2.312 178.539 176.117 0.184 0.000 1.133 251 I CA 0.786 62.275 61.300 0.314 0.000 1.413 251 I CB -0.379 37.965 38.000 0.574 0.000 1.073 251 I HN 0.262 nan 8.210 nan 0.000 0.424 252 K N 0.595 120.869 120.400 -0.210 0.000 2.044 252 K HA -0.185 4.135 4.320 0.000 0.000 0.210 252 K C 1.088 177.687 176.600 -0.003 0.000 1.049 252 K CA 0.639 56.731 56.287 -0.325 0.000 0.927 252 K CB -0.824 31.260 32.500 -0.693 0.000 0.713 252 K HN 0.379 nan 8.250 nan 0.000 0.443 253 N N 1.334 120.028 118.700 -0.009 0.000 2.226 253 N HA -0.147 4.593 4.740 0.000 0.000 0.232 253 N C 0.975 176.528 175.510 0.071 0.000 1.255 253 N CA 0.602 53.676 53.050 0.040 0.000 0.855 253 N CB 0.727 39.255 38.487 0.068 0.000 1.095 253 N HN 0.123 nan 8.380 nan 0.000 0.444 254 Q N 2.179 122.014 119.800 0.058 0.000 2.123 254 Q HA -0.014 4.327 4.340 0.000 0.000 0.196 254 Q C 0.775 176.807 176.000 0.053 0.000 0.958 254 Q CA 1.290 57.121 55.803 0.047 0.000 0.841 254 Q CB -0.084 28.680 28.738 0.042 0.000 0.915 254 Q HN 0.615 nan 8.270 nan 0.000 0.455 255 K N 0.981 121.436 120.400 0.093 0.000 2.591 255 K HA 0.098 4.418 4.320 0.000 0.000 0.197 255 K C -0.072 176.653 176.600 0.209 0.000 1.026 255 K CA 0.188 56.565 56.287 0.150 0.000 1.127 255 K CB 0.128 32.716 32.500 0.147 0.000 0.871 255 K HN -0.066 nan 8.250 nan 0.000 0.507 256 T N 1.108 115.751 114.554 0.147 0.000 2.749 256 T HA 0.229 4.579 4.350 0.000 0.000 0.287 256 T C -0.895 173.886 174.700 0.134 0.000 0.970 256 T CA -0.605 61.625 62.100 0.217 0.000 0.980 256 T CB 0.634 69.648 68.868 0.244 0.000 0.924 256 T HN 0.150 nan 8.240 nan 0.000 0.456 257 H N 1.100 120.333 119.070 0.270 0.000 2.505 257 H HA 0.473 5.029 4.556 0.000 0.000 0.338 257 H C 0.071 175.551 175.328 0.253 0.000 1.057 257 H CA -0.377 55.822 56.048 0.250 0.000 1.202 257 H CB 1.149 31.027 29.762 0.194 0.000 1.466 257 H HN 0.459 nan 8.280 nan 0.000 0.499 258 T N 3.211 117.931 114.554 0.276 0.000 2.867 258 T HA 0.321 4.671 4.350 0.000 0.000 0.282 258 T C -0.861 173.713 174.700 -0.211 0.000 1.000 258 T CA -0.591 61.577 62.100 0.113 0.000 1.042 258 T CB 0.512 69.393 68.868 0.021 0.000 0.973 258 T HN 0.359 nan 8.240 nan 0.000 0.465 259 Y N 1.761 121.961 120.300 -0.166 0.000 2.332 259 Y HA 0.517 5.067 4.550 0.000 0.000 0.326 259 Y C -0.066 175.744 175.900 -0.150 0.000 0.978 259 Y CA -1.189 56.838 58.100 -0.121 0.000 1.205 259 Y CB 0.820 39.270 38.460 -0.017 0.000 1.131 259 Y HN 0.490 nan 8.280 nan 0.000 0.462 260 I N 3.758 124.248 120.570 -0.132 0.000 2.330 260 I HA 0.401 4.571 4.170 0.000 0.000 0.289 260 I C -0.726 175.373 176.117 -0.031 0.000 1.001 260 I CA -0.570 60.660 61.300 -0.117 0.000 1.193 260 I CB 1.086 38.952 38.000 -0.224 0.000 1.345 260 I HN 0.592 nan 8.210 nan 0.000 0.461 261 C N 5.947 125.239 119.300 -0.013 0.000 2.505 261 C HA 0.902 5.362 4.460 0.000 0.000 0.342 261 C C 0.323 175.195 174.990 -0.196 0.000 1.121 261 C CA 0.466 59.464 59.018 -0.033 0.000 1.306 261 C CB -0.091 27.703 27.740 0.091 0.000 1.897 261 C HN 1.091 nan 8.230 nan 0.000 0.446 262 G N 4.703 113.236 108.800 -0.445 0.000 2.530 262 G HA2 0.244 4.204 3.960 0.000 0.000 0.081 262 G HA3 0.244 4.204 3.960 0.000 0.000 0.081 262 G C -1.622 172.887 174.900 -0.651 0.000 1.062 262 G CA -0.536 44.156 45.100 -0.679 0.000 1.108 262 G HN 0.720 nan 8.290 nan 0.000 0.466 263 L N 1.997 122.977 121.223 -0.404 0.000 2.380 263 L HA 0.422 4.762 4.340 0.000 0.000 0.273 263 L C 2.290 179.043 176.870 -0.196 0.000 1.138 263 L CA 0.326 54.987 54.840 -0.299 0.000 0.832 263 L CB 1.231 43.152 42.059 -0.231 0.000 1.124 263 L HN 0.760 nan 8.230 nan 0.000 0.454 264 R N 1.907 122.323 120.500 -0.140 0.000 2.189 264 R HA -0.039 4.301 4.340 0.000 0.000 0.223 264 R C 1.569 177.843 176.300 -0.044 0.000 1.092 264 R CA 1.102 57.162 56.100 -0.067 0.000 0.989 264 R CB -0.621 29.661 30.300 -0.030 0.000 0.876 264 R HN 0.755 nan 8.270 nan 0.000 0.457 265 G N 2.424 111.182 108.800 -0.070 0.000 2.470 265 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 265 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 265 G C 1.582 176.460 174.900 -0.036 0.000 1.121 265 G CA 0.755 45.824 45.100 -0.052 0.000 0.766 265 G HN 0.550 nan 8.290 nan 0.000 0.553 266 M N -0.624 118.945 119.600 -0.052 0.000 2.549 266 M HA 0.210 4.690 4.480 0.000 0.000 0.260 266 M C 1.771 178.096 176.300 0.041 0.000 1.076 266 M CA 1.302 56.590 55.300 -0.019 0.000 1.090 266 M CB -0.254 32.321 32.600 -0.042 0.000 1.418 266 M HN 0.163 nan 8.290 nan 0.000 0.486 267 E N 1.388 121.625 120.200 0.061 0.000 2.028 267 E HA -0.198 4.152 4.350 0.000 0.000 0.190 267 E C 1.862 178.547 176.600 0.143 0.000 0.984 267 E CA 1.441 57.924 56.400 0.138 0.000 0.800 267 E CB -0.141 29.651 29.700 0.152 0.000 0.758 267 E HN 0.572 nan 8.360 nan 0.000 0.448 268 E N 1.088 121.347 120.200 0.097 0.000 2.068 268 E HA -0.233 4.118 4.350 0.000 0.000 0.207 268 E C 1.982 178.630 176.600 0.080 0.000 1.032 268 E CA 2.111 58.562 56.400 0.085 0.000 0.839 268 E CB -0.884 28.849 29.700 0.055 0.000 0.758 268 E HN 0.242 nan 8.360 nan 0.000 0.457 269 G N 0.872 109.713 108.800 0.067 0.000 2.514 269 G HA2 -0.275 3.685 3.960 0.000 0.000 0.217 269 G HA3 -0.275 3.685 3.960 0.000 0.000 0.217 269 G C 1.828 176.760 174.900 0.052 0.000 1.198 269 G CA 1.396 46.531 45.100 0.058 0.000 0.780 269 G HN 0.387 nan 8.290 nan 0.000 0.565 270 I N 0.927 121.545 120.570 0.080 0.000 2.248 270 I HA -0.199 3.971 4.170 0.000 0.000 0.248 270 I C 2.343 178.479 176.117 0.033 0.000 1.107 270 I CA 1.383 62.734 61.300 0.085 0.000 1.373 270 I CB -0.248 37.864 38.000 0.188 0.000 1.055 270 I HN 0.154 nan 8.210 nan 0.000 0.418 271 D N 1.012 121.478 120.400 0.110 0.000 2.084 271 D HA -0.107 4.533 4.640 0.000 0.000 0.199 271 D C 2.308 178.595 176.300 -0.022 0.000 0.981 271 D CA 1.605 55.669 54.000 0.107 0.000 0.841 271 D CB -0.220 40.737 40.800 0.261 0.000 0.997 271 D HN 0.308 nan 8.370 nan 0.000 0.454 272 A N 1.684 124.514 122.820 0.017 0.000 1.903 272 A HA -0.213 4.107 4.320 0.000 0.000 0.219 272 A C 2.333 179.869 177.584 -0.080 0.000 1.191 272 A CA 2.945 54.973 52.037 -0.015 0.000 0.638 272 A CB -0.949 18.053 19.000 0.005 0.000 0.823 272 A HN 0.277 nan 8.150 nan 0.000 0.451 273 A N -0.301 122.469 122.820 -0.083 0.000 1.842 273 A HA -0.134 4.186 4.320 0.000 0.000 0.217 273 A C 2.221 179.669 177.584 -0.227 0.000 1.206 273 A CA 1.720 53.690 52.037 -0.112 0.000 0.630 273 A CB -0.937 18.022 19.000 -0.070 0.000 0.839 273 A HN 0.500 nan 8.150 nan 0.000 0.447 274 L N -0.607 120.390 121.223 -0.377 0.000 1.990 274 L HA -0.251 4.089 4.340 0.000 0.000 0.213 274 L C 2.914 179.382 176.870 -0.671 0.000 1.072 274 L CA 1.813 56.242 54.840 -0.685 0.000 0.755 274 L CB -0.735 40.507 42.059 -1.361 0.000 0.889 274 L HN 0.574 nan 8.230 nan 0.000 0.432 275 S N -0.541 114.847 115.700 -0.520 0.000 2.414 275 S HA -0.360 4.110 4.470 0.000 0.000 0.241 275 S C 1.975 176.426 174.600 -0.249 0.000 1.079 275 S CA 1.758 59.828 58.200 -0.217 0.000 1.087 275 S CB -0.237 62.940 63.200 -0.040 0.000 0.927 275 S HN 0.493 nan 8.310 nan 0.000 0.456 276 A N 1.802 124.485 122.820 -0.228 0.000 1.829 276 A HA 0.135 4.455 4.320 0.000 0.000 0.216 276 A C 2.583 180.018 177.584 -0.247 0.000 1.207 276 A CA 2.372 54.299 52.037 -0.184 0.000 0.622 276 A CB -1.765 17.156 19.000 -0.132 0.000 0.846 276 A HN 1.099 nan 8.150 nan 0.000 0.447 277 A N -0.596 122.051 122.820 -0.288 0.000 2.042 277 A HA 0.023 4.343 4.320 0.000 0.000 0.222 277 A C 2.393 179.621 177.584 -0.593 0.000 1.167 277 A CA 2.524 54.374 52.037 -0.312 0.000 0.649 277 A CB -0.974 17.892 19.000 -0.224 0.000 0.809 277 A HN 1.224 nan 8.150 nan 0.000 0.457 278 A N -0.397 121.912 122.820 -0.851 0.000 1.897 278 A HA 0.257 4.577 4.320 0.000 0.000 0.215 278 A C 2.509 179.863 177.584 -0.384 0.000 1.181 278 A CA 1.754 53.190 52.037 -1.003 0.000 0.620 278 A CB -1.021 17.437 19.000 -0.904 0.000 0.821 278 A HN 1.123 nan 8.150 nan 0.000 0.443 279 A N 0.263 122.929 122.820 -0.257 0.000 1.940 279 A HA -0.191 4.129 4.320 0.000 0.000 0.219 279 A C 1.931 179.466 177.584 -0.080 0.000 1.176 279 A CA 1.789 53.750 52.037 -0.125 0.000 0.631 279 A CB -0.512 18.429 19.000 -0.098 0.000 0.814 279 A HN 0.541 nan 8.150 nan 0.000 0.446 280 K N -0.294 120.053 120.400 -0.089 0.000 2.585 280 K HA -0.068 4.252 4.320 0.000 0.000 0.194 280 K C 0.263 176.873 176.600 0.018 0.000 1.037 280 K CA 1.052 57.322 56.287 -0.028 0.000 0.964 280 K CB -0.045 32.444 32.500 -0.019 0.000 0.787 280 K HN 0.602 nan 8.250 nan 0.000 0.488 281 E N -0.482 119.731 120.200 0.022 0.000 2.921 281 E HA 0.083 4.433 4.350 0.000 0.000 0.203 281 E C -0.080 176.553 176.600 0.055 0.000 0.975 281 E CA -0.206 56.243 56.400 0.082 0.000 1.225 281 E CB 1.273 31.103 29.700 0.216 0.000 1.048 281 E HN 0.328 nan 8.360 nan 0.000 0.477 282 G N 1.431 110.240 108.800 0.016 0.000 2.305 282 G HA2 -0.275 3.685 3.960 0.000 0.000 0.287 282 G HA3 -0.275 3.685 3.960 0.000 0.000 0.287 282 G C 0.134 175.044 174.900 0.016 0.000 1.036 282 G CA 0.672 45.779 45.100 0.012 0.000 0.887 282 G HN 0.170 nan 8.290 nan 0.000 0.505 283 V N -0.640 119.271 119.914 -0.005 0.000 2.864 283 V HA 0.748 4.868 4.120 0.000 0.000 0.314 283 V C 0.362 176.442 176.094 -0.024 0.000 1.073 283 V CA -0.519 61.785 62.300 0.007 0.000 0.956 283 V CB 2.288 34.130 31.823 0.032 0.000 1.023 283 V HN 0.297 nan 8.190 nan 0.000 0.435 284 T N 2.561 117.126 114.554 0.020 0.000 2.756 284 T HA 0.155 4.505 4.350 0.000 0.000 0.290 284 T C 0.563 175.304 174.700 0.068 0.000 0.985 284 T CA -0.236 61.878 62.100 0.022 0.000 0.955 284 T CB 0.872 69.748 68.868 0.012 0.000 0.930 284 T HN 0.881 nan 8.240 nan 0.000 0.451 285 W N 3.542 124.755 121.300 -0.145 0.000 2.335 285 W HA -0.267 4.393 4.660 0.000 0.000 0.311 285 W C 2.036 178.502 176.519 -0.087 0.000 1.213 285 W CA 1.833 59.096 57.345 -0.136 0.000 1.274 285 W CB -0.348 28.990 29.460 -0.204 0.000 1.148 285 W HN 0.810 nan 8.180 nan 0.000 0.498 286 S N 0.634 116.268 115.700 -0.110 0.000 2.392 286 S HA -0.280 4.190 4.470 0.000 0.000 0.232 286 S C 1.191 175.633 174.600 -0.264 0.000 1.041 286 S CA 2.035 60.110 58.200 -0.209 0.000 1.026 286 S CB -0.796 62.359 63.200 -0.074 0.000 0.845 286 S HN 0.299 nan 8.310 nan 0.000 0.465 287 D N 0.268 120.566 120.400 -0.170 0.000 2.232 287 D HA 0.024 4.664 4.640 0.000 0.000 0.220 287 D C 1.735 177.935 176.300 -0.166 0.000 0.982 287 D CA 1.068 54.987 54.000 -0.134 0.000 0.892 287 D CB -1.010 39.766 40.800 -0.040 0.000 1.040 287 D HN 0.481 nan 8.370 nan 0.000 0.463 288 Y N 1.686 121.856 120.300 -0.217 0.000 2.298 288 Y HA -0.248 4.302 4.550 0.000 0.000 0.287 288 Y C 2.320 177.955 175.900 -0.442 0.000 1.164 288 Y CA 1.752 59.743 58.100 -0.181 0.000 1.229 288 Y CB 0.047 38.544 38.460 0.062 0.000 0.977 288 Y HN -0.014 nan 8.280 nan 0.000 0.538 289 Q N -0.113 119.202 119.800 -0.809 0.000 2.096 289 Q HA -0.189 4.151 4.340 0.000 0.000 0.197 289 Q C 2.184 177.747 176.000 -0.728 0.000 0.964 289 Q CA 1.265 56.321 55.803 -1.246 0.000 0.838 289 Q CB -0.078 27.495 28.738 -1.941 0.000 0.906 289 Q HN 0.304 nan 8.270 nan 0.000 0.444 290 K N 1.032 121.126 120.400 -0.511 0.000 2.160 290 K HA -0.180 4.140 4.320 0.000 0.000 0.206 290 K C 1.435 177.872 176.600 -0.271 0.000 1.047 290 K CA 1.900 57.997 56.287 -0.316 0.000 0.930 290 K CB -0.057 32.311 32.500 -0.219 0.000 0.720 290 K HN 0.287 nan 8.250 nan 0.000 0.450 291 D N -0.416 119.793 120.400 -0.318 0.000 2.120 291 D HA -0.102 4.538 4.640 0.000 0.000 0.202 291 D C 1.773 177.895 176.300 -0.297 0.000 0.972 291 D CA 0.581 54.414 54.000 -0.277 0.000 0.837 291 D CB 0.055 40.677 40.800 -0.297 0.000 0.989 291 D HN 0.086 nan 8.370 nan 0.000 0.469 292 L N 1.586 122.557 121.223 -0.419 0.000 2.051 292 L HA -0.210 4.130 4.340 0.000 0.000 0.214 292 L C 2.253 179.038 176.870 -0.143 0.000 1.076 292 L CA 1.660 56.321 54.840 -0.298 0.000 0.758 292 L CB -0.793 41.068 42.059 -0.329 0.000 0.890 292 L HN 0.066 nan 8.230 nan 0.000 0.433 293 K N -0.498 119.809 120.400 -0.155 0.000 2.026 293 K HA -0.180 4.140 4.320 0.000 0.000 0.208 293 K C 2.091 178.643 176.600 -0.079 0.000 1.048 293 K CA 1.154 57.400 56.287 -0.069 0.000 0.929 293 K CB -0.053 32.403 32.500 -0.074 0.000 0.713 293 K HN 0.305 nan 8.250 nan 0.000 0.439 294 K N 0.541 120.880 120.400 -0.102 0.000 2.009 294 K HA -0.127 4.193 4.320 0.000 0.000 0.210 294 K C 2.033 178.594 176.600 -0.065 0.000 1.049 294 K CA 1.449 57.689 56.287 -0.078 0.000 0.929 294 K CB -0.206 32.244 32.500 -0.083 0.000 0.714 294 K HN 0.113 nan 8.250 nan 0.000 0.440 295 A N 0.718 123.490 122.820 -0.079 0.000 2.248 295 A HA 0.088 4.408 4.320 0.000 0.000 0.210 295 A C 1.074 178.643 177.584 -0.024 0.000 1.174 295 A CA 0.879 52.883 52.037 -0.055 0.000 0.750 295 A CB -0.700 18.251 19.000 -0.081 0.000 0.780 295 A HN 0.481 nan 8.150 nan 0.000 0.478 296 G N -0.408 108.368 108.800 -0.039 0.000 2.350 296 G HA2 -0.258 3.702 3.960 0.000 0.000 0.298 296 G HA3 -0.258 3.702 3.960 0.000 0.000 0.298 296 G C 0.528 175.448 174.900 0.032 0.000 1.037 296 G CA 0.458 45.531 45.100 -0.047 0.000 1.074 296 G HN 0.565 nan 8.290 nan 0.000 0.511 297 R N -1.306 119.209 120.500 0.026 0.000 2.531 297 R HA 0.129 4.469 4.340 0.000 0.000 0.316 297 R C 0.073 176.572 176.300 0.332 0.000 0.955 297 R CA -0.412 55.752 56.100 0.107 0.000 1.120 297 R CB 0.779 30.983 30.300 -0.159 0.000 1.361 297 R HN 0.529 nan 8.270 nan 0.000 0.534 298 W N 2.301 123.570 121.300 -0.052 0.000 2.363 298 W HA 0.273 4.933 4.660 0.000 0.000 0.314 298 W C -1.279 175.176 176.519 -0.107 0.000 0.994 298 W CA -0.654 56.694 57.345 0.006 0.000 1.449 298 W CB 0.645 30.089 29.460 -0.026 0.000 1.248 298 W HN 0.068 nan 8.180 nan 0.000 0.409 299 H N 2.873 121.673 119.070 -0.449 0.000 2.705 299 H HA 0.331 4.887 4.556 0.000 0.000 0.291 299 H C -0.152 174.965 175.328 -0.352 0.000 1.085 299 H CA -0.177 55.613 56.048 -0.431 0.000 1.357 299 H CB 0.991 30.260 29.762 -0.821 0.000 1.419 299 H HN -0.031 nan 8.280 nan 0.000 0.462 300 V N 3.083 122.933 119.914 -0.107 0.000 2.444 300 V HA 0.284 4.404 4.120 0.000 0.000 0.294 300 V C 0.057 176.174 176.094 0.038 0.000 1.022 300 V CA -0.882 61.381 62.300 -0.061 0.000 0.850 300 V CB 1.704 33.506 31.823 -0.034 0.000 0.992 300 V HN 0.779 nan 8.190 nan 0.000 0.426 301 E N 3.519 123.763 120.200 0.074 0.000 2.518 301 E HA 0.500 4.850 4.350 0.000 0.000 0.240 301 E C -0.360 176.330 176.600 0.151 0.000 0.996 301 E CA -0.326 56.168 56.400 0.158 0.000 0.768 301 E CB 1.156 30.997 29.700 0.235 0.000 1.329 301 E HN 0.853 nan 8.360 nan 0.000 0.408 302 T N 0.963 115.580 114.554 0.105 0.000 2.888 302 T HA 0.812 5.162 4.350 0.000 0.000 0.284 302 T C -0.541 174.246 174.700 0.145 0.000 1.017 302 T CA -0.702 61.385 62.100 -0.022 0.000 1.022 302 T CB 0.741 69.570 68.868 -0.066 0.000 1.013 302 T HN 0.528 nan 8.240 nan 0.000 0.465 303 W N 0.000 121.297 121.300 -0.005 0.000 2.388 303 W HA 0.000 4.660 4.660 0.000 0.000 0.303 303 W CA 0.000 57.334 57.345 -0.018 0.000 1.226 303 W CB 0.000 29.442 29.460 -0.030 0.000 1.126 303 W HN 0.000 nan 8.180 nan 0.000 0.535