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 2vzl_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVPVNLYRPN APFIGKVISN EPLVKEGGIG IVQHIKFDLT GGNLKYIEGQ DATA SEQUENCE SIGIIPPGVD KNGKPEKLRL YSIASTRHGD DVDDKTISLC VRQLEYKHPE DATA SEQUENCE SGETVYGVCS TYLTHIEPGS EVKITGPVGK EMLLPDDPEA NVIMLAGGTG DATA SEQUENCE ITPMRTYLWR MFKDAERAAN PEYQFKGFSW LVFGVPTTPN ILYKEELEEI DATA SEQUENCE QQKYPDNFRL TYAISREQKN PQGGRMYIQD RVAEHADELW QLIKNQKTHT DATA SEQUENCE YICGPRGMEE GIDAALSAAA AKEGVTWSDY QKDLKKAGRW HVETS 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 0.000 176.287 176.300 -0.022 0.000 2.045 9 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 9 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 10 V N 4.250 124.155 119.914 -0.016 0.000 2.470 10 V HA 0.386 4.506 4.120 -0.000 0.000 0.276 10 V C -1.878 174.210 176.094 -0.010 0.000 1.040 10 V CA -0.764 61.528 62.300 -0.014 0.000 1.008 10 V CB 0.782 32.603 31.823 -0.002 0.000 0.990 10 V HN 0.240 nan 8.190 nan 0.000 0.477 11 P HA 0.272 nan 4.420 nan 0.000 0.271 11 P C -0.806 176.502 177.300 0.013 0.000 1.216 11 P CA 0.132 63.230 63.100 -0.002 0.000 0.771 11 P CB 1.555 33.257 31.700 0.002 0.000 0.864 12 V N 3.447 123.365 119.914 0.006 0.000 2.852 12 V HA 0.261 4.381 4.120 -0.000 0.000 0.300 12 V C -0.710 175.384 176.094 0.001 0.000 1.205 12 V CA -0.651 61.656 62.300 0.011 0.000 0.940 12 V CB 1.335 33.163 31.823 0.009 0.000 1.047 12 V HN 0.692 nan 8.190 nan 0.000 0.429 13 N N 4.509 123.216 118.700 0.013 0.000 2.725 13 N HA -0.191 4.549 4.740 -0.000 0.000 0.251 13 N C 0.766 176.256 175.510 -0.033 0.000 1.031 13 N CA 1.247 54.302 53.050 0.008 0.000 0.720 13 N CB -0.837 37.651 38.487 0.001 0.000 0.930 13 N HN 0.709 nan 8.380 nan 0.000 0.543 14 L N -1.599 119.599 121.223 -0.042 0.000 2.201 14 L HA -0.073 4.267 4.340 -0.000 0.000 0.212 14 L C 0.332 176.934 176.870 -0.446 0.000 1.105 14 L CA 1.359 56.080 54.840 -0.198 0.000 0.775 14 L CB -0.103 41.875 42.059 -0.135 0.000 0.913 14 L HN 0.238 nan 8.230 nan 0.000 0.440 15 Y N -1.191 119.115 120.300 0.010 0.000 2.462 15 Y HA 0.545 5.096 4.550 0.001 0.000 0.346 15 Y C -0.049 175.864 175.900 0.023 0.000 0.976 15 Y CA -1.025 57.095 58.100 0.032 0.000 1.044 15 Y CB 1.450 39.951 38.460 0.068 0.000 1.230 15 Y HN -0.178 nan 8.280 nan 0.000 0.455 16 R N 2.490 123.089 120.500 0.165 0.000 2.854 16 R HA 0.377 4.717 4.340 -0.000 0.000 0.271 16 R C -2.074 174.280 176.300 0.091 0.000 0.996 16 R CA -2.096 54.059 56.100 0.093 0.000 0.961 16 R CB 1.434 31.763 30.300 0.048 0.000 1.182 16 R HN 0.305 nan 8.270 nan 0.000 0.479 17 P HA -0.193 nan 4.420 nan 0.000 0.221 17 P C 0.368 177.690 177.300 0.036 0.000 1.145 17 P CA 1.323 64.447 63.100 0.041 0.000 0.795 17 P CB 0.053 31.768 31.700 0.025 0.000 0.775 18 N N 0.739 119.462 118.700 0.038 0.000 2.396 18 N HA -0.053 4.687 4.740 -0.000 0.000 0.180 18 N C 0.502 176.038 175.510 0.043 0.000 1.028 18 N CA 0.924 53.993 53.050 0.032 0.000 0.893 18 N CB -0.120 38.382 38.487 0.025 0.000 0.967 18 N HN 0.013 nan 8.380 nan 0.000 0.440 19 A N 1.113 123.976 122.820 0.071 0.000 3.422 19 A HA 0.372 4.692 4.320 -0.000 0.000 0.271 19 A C -2.716 174.973 177.584 0.175 0.000 1.104 19 A CA -1.009 51.088 52.037 0.100 0.000 0.899 19 A CB 0.721 19.781 19.000 0.100 0.000 1.309 19 A HN 0.123 nan 8.150 nan 0.000 0.580 20 P HA 0.280 nan 4.420 nan 0.000 0.274 20 P C -0.307 177.016 177.300 0.038 0.000 1.246 20 P CA -0.244 62.921 63.100 0.109 0.000 0.795 20 P CB 0.552 32.264 31.700 0.020 0.000 1.006 21 F N 2.055 121.779 119.950 -0.376 0.000 2.456 21 F HA 0.221 4.749 4.527 0.002 0.000 0.358 21 F C 0.189 175.802 175.800 -0.310 0.000 1.095 21 F CA -0.648 56.961 58.000 -0.652 0.000 1.216 21 F CB 0.098 38.339 39.000 -1.265 0.000 1.125 21 F HN 0.046 nan 8.300 nan 0.000 0.549 22 I N 6.904 126.843 120.570 -1.051 0.000 2.269 22 I HA 0.241 4.411 4.170 -0.000 0.000 0.293 22 I C 0.807 176.217 176.117 -1.177 0.000 1.106 22 I CA -0.188 60.634 61.300 -0.796 0.000 1.248 22 I CB -0.389 37.347 38.000 -0.440 0.000 1.444 22 I HN 0.676 nan 8.210 nan 0.000 0.497 23 G N 5.294 113.638 108.800 -0.761 0.000 2.477 23 G HA2 0.458 4.418 3.960 -0.000 0.000 0.304 23 G HA3 0.458 4.418 3.960 -0.000 0.000 0.304 23 G C -0.505 174.365 174.900 -0.051 0.000 1.175 23 G CA -0.574 44.360 45.100 -0.277 0.000 0.907 23 G HN 0.512 nan 8.290 nan 0.000 0.509 24 K N 0.167 120.615 120.400 0.079 0.000 2.270 24 K HA 0.483 4.803 4.320 -0.000 0.000 0.255 24 K C -0.406 176.264 176.600 0.117 0.000 0.936 24 K CA -0.653 55.679 56.287 0.076 0.000 0.809 24 K CB 1.877 34.396 32.500 0.032 0.000 1.131 24 K HN 0.228 nan 8.250 nan 0.000 0.427 25 V N 6.383 126.327 119.914 0.050 0.000 2.529 25 V HA -0.004 4.116 4.120 -0.000 0.000 0.292 25 V C 1.308 177.333 176.094 -0.115 0.000 1.028 25 V CA 0.463 62.683 62.300 -0.133 0.000 1.074 25 V CB 0.653 32.358 31.823 -0.197 0.000 0.958 25 V HN 0.814 nan 8.190 nan 0.000 0.481 26 I N 3.064 123.543 120.570 -0.151 0.000 2.556 26 I HA 0.063 4.233 4.170 -0.000 0.000 0.251 26 I C 0.921 176.972 176.117 -0.109 0.000 1.105 26 I CA 0.821 62.068 61.300 -0.090 0.000 1.436 26 I CB 0.408 38.377 38.000 -0.051 0.000 1.139 26 I HN 0.788 nan 8.210 nan 0.000 0.438 27 S N -0.399 115.200 115.700 -0.168 0.000 2.570 27 S HA 0.401 4.871 4.470 -0.000 0.000 0.270 27 S C -0.822 173.657 174.600 -0.201 0.000 1.149 27 S CA -0.849 57.268 58.200 -0.138 0.000 0.837 27 S CB 2.069 65.230 63.200 -0.066 0.000 1.124 27 S HN 0.259 nan 8.310 nan 0.000 0.465 28 N N 0.618 119.228 118.700 -0.150 0.000 2.594 28 N HA 0.274 5.014 4.740 -0.000 0.000 0.280 28 N C -1.811 173.640 175.510 -0.099 0.000 1.156 28 N CA -0.232 52.721 53.050 -0.162 0.000 0.831 28 N CB 0.923 39.294 38.487 -0.194 0.000 1.379 28 N HN 0.594 nan 8.380 nan 0.000 0.536 29 E N 2.888 123.057 120.200 -0.051 0.000 2.238 29 E HA 0.430 4.780 4.350 -0.000 0.000 0.267 29 E C -2.632 173.949 176.600 -0.033 0.000 0.887 29 E CA -1.804 54.578 56.400 -0.029 0.000 0.769 29 E CB 2.392 32.098 29.700 0.010 0.000 1.187 29 E HN 0.464 nan 8.360 nan 0.000 0.416 30 P HA 0.202 nan 4.420 nan 0.000 0.276 30 P C 0.305 177.561 177.300 -0.073 0.000 1.230 30 P CA -0.108 62.953 63.100 -0.066 0.000 0.776 30 P CB 1.090 32.750 31.700 -0.067 0.000 0.888 31 L N 1.963 123.128 121.223 -0.097 0.000 2.575 31 L HA 0.145 4.485 4.340 -0.000 0.000 0.228 31 L C 0.721 177.519 176.870 -0.119 0.000 1.075 31 L CA 0.129 54.873 54.840 -0.159 0.000 0.867 31 L CB 0.266 42.160 42.059 -0.274 0.000 1.097 31 L HN 0.102 nan 8.230 nan 0.000 0.485 32 V N 2.094 121.960 119.914 -0.080 0.000 2.432 32 V HA 0.161 4.281 4.120 -0.000 0.000 0.271 32 V C 0.328 176.391 176.094 -0.052 0.000 1.046 32 V CA -0.609 61.655 62.300 -0.060 0.000 0.945 32 V CB 0.818 32.617 31.823 -0.040 0.000 0.992 32 V HN 0.085 nan 8.190 nan 0.000 0.471 33 K N 3.611 123.981 120.400 -0.049 0.000 2.107 33 K HA 0.248 4.568 4.320 -0.000 0.000 0.251 33 K C 0.554 177.134 176.600 -0.034 0.000 1.012 33 K CA -0.428 55.836 56.287 -0.039 0.000 0.920 33 K CB 0.812 33.290 32.500 -0.037 0.000 1.033 33 K HN 0.922 nan 8.250 nan 0.000 0.478 34 E N -0.512 119.671 120.200 -0.028 0.000 2.534 34 E HA 0.041 4.390 4.350 -0.000 0.000 0.264 34 E C 0.550 177.136 176.600 -0.023 0.000 0.981 34 E CA 0.554 56.941 56.400 -0.022 0.000 0.948 34 E CB -0.126 29.563 29.700 -0.019 0.000 0.934 34 E HN 0.737 nan 8.360 nan 0.000 0.459 35 G N 2.012 110.801 108.800 -0.019 0.000 2.179 35 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 35 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 35 G C 0.455 175.341 174.900 -0.023 0.000 0.977 35 G CA -0.059 45.030 45.100 -0.019 0.000 0.641 35 G HN 0.972 nan 8.290 nan 0.000 0.533 36 G N -0.801 107.984 108.800 -0.025 0.000 2.522 36 G HA2 0.601 4.561 3.960 -0.000 0.000 0.304 36 G HA3 0.601 4.561 3.960 -0.000 0.000 0.304 36 G C -0.085 174.807 174.900 -0.013 0.000 1.210 36 G CA -0.764 44.319 45.100 -0.027 0.000 0.960 36 G HN 0.333 nan 8.290 nan 0.000 0.497 37 I N 1.465 122.030 120.570 -0.008 0.000 2.321 37 I HA 0.487 4.657 4.170 -0.000 0.000 0.291 37 I C 1.083 177.212 176.117 0.019 0.000 0.998 37 I CA 0.636 61.942 61.300 0.009 0.000 1.227 37 I CB -0.029 37.979 38.000 0.014 0.000 1.368 37 I HN 1.043 nan 8.210 nan 0.000 0.466 38 G N 7.431 116.250 108.800 0.032 0.000 2.693 38 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.226 38 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.226 38 G C -0.773 174.146 174.900 0.032 0.000 1.354 38 G CA -0.857 44.273 45.100 0.049 0.000 0.873 38 G HN 0.409 nan 8.290 nan 0.000 0.562 39 I N 0.286 120.881 120.570 0.042 0.000 2.466 39 I HA 0.579 4.749 4.170 -0.000 0.000 0.289 39 I C 0.026 176.152 176.117 0.016 0.000 1.026 39 I CA -0.697 60.610 61.300 0.012 0.000 1.078 39 I CB 1.401 39.407 38.000 0.009 0.000 1.249 39 I HN 0.540 nan 8.210 nan 0.000 0.429 40 V N 6.000 125.908 119.914 -0.011 0.000 2.569 40 V HA 0.440 4.560 4.120 -0.000 0.000 0.301 40 V C -0.443 175.628 176.094 -0.038 0.000 1.044 40 V CA -0.727 61.569 62.300 -0.007 0.000 0.874 40 V CB 2.155 33.979 31.823 0.003 0.000 1.002 40 V HN 0.603 nan 8.190 nan 0.000 0.424 41 Q N 1.861 121.639 119.800 -0.037 0.000 2.342 41 Q HA 0.459 4.799 4.340 -0.000 0.000 0.267 41 Q C -0.981 175.014 176.000 -0.009 0.000 1.038 41 Q CA -0.779 54.994 55.803 -0.049 0.000 0.832 41 Q CB 2.718 31.396 28.738 -0.100 0.000 1.323 41 Q HN 0.846 nan 8.270 nan 0.000 0.448 42 H N 1.980 121.001 119.070 -0.081 0.000 2.705 42 H HA 0.449 5.005 4.556 -0.000 0.000 0.291 42 H C -0.802 174.462 175.328 -0.106 0.000 1.085 42 H CA -0.073 55.952 56.048 -0.039 0.000 1.357 42 H CB 0.050 29.830 29.762 0.030 0.000 1.419 42 H HN 0.421 nan 8.280 nan 0.000 0.462 43 I N 5.123 125.448 120.570 -0.409 0.000 2.389 43 I HA 0.264 4.434 4.170 -0.000 0.000 0.288 43 I C -0.317 175.416 176.117 -0.640 0.000 0.999 43 I CA -0.776 60.228 61.300 -0.494 0.000 1.129 43 I CB 1.554 39.252 38.000 -0.503 0.000 1.288 43 I HN 0.440 nan 8.210 nan 0.000 0.444 44 K N 6.266 126.318 120.400 -0.580 0.000 2.206 44 K HA 0.647 4.966 4.320 -0.000 0.000 0.264 44 K C -1.576 174.711 176.600 -0.521 0.000 0.967 44 K CA -0.400 55.651 56.287 -0.394 0.000 0.844 44 K CB 1.145 33.560 32.500 -0.141 0.000 1.099 44 K HN 0.322 nan 8.250 nan 0.000 0.441 45 F N 1.398 121.318 119.950 -0.050 0.000 2.522 45 F HA 0.239 4.766 4.527 -0.000 0.000 0.324 45 F C 0.259 176.080 175.800 0.036 0.000 1.077 45 F CA -0.981 57.010 58.000 -0.014 0.000 0.944 45 F CB 1.380 40.371 39.000 -0.015 0.000 1.175 45 F HN 0.445 nan 8.300 nan 0.000 0.468 46 D N 2.307 122.850 120.400 0.239 0.000 2.312 46 D HA 0.239 4.879 4.640 -0.000 0.000 0.252 46 D C 0.354 176.828 176.300 0.290 0.000 1.150 46 D CA 0.190 54.308 54.000 0.197 0.000 0.870 46 D CB 1.087 41.971 40.800 0.140 0.000 1.153 46 D HN 0.540 nan 8.370 nan 0.000 0.457 47 L N 2.633 123.987 121.223 0.218 0.000 2.640 47 L HA 0.076 4.416 4.340 -0.000 0.000 0.230 47 L C 1.037 177.975 176.870 0.113 0.000 1.123 47 L CA -0.055 54.862 54.840 0.130 0.000 0.900 47 L CB -0.074 41.969 42.059 -0.028 0.000 1.146 47 L HN 0.412 nan 8.230 nan 0.000 0.484 48 T N -1.981 112.677 114.554 0.175 0.000 2.930 48 T HA 0.373 4.723 4.350 -0.000 0.000 0.306 48 T C 1.293 176.126 174.700 0.221 0.000 1.045 48 T CA 0.387 62.572 62.100 0.142 0.000 1.134 48 T CB 1.509 70.441 68.868 0.107 0.000 0.961 48 T HN 0.408 nan 8.240 nan 0.000 0.545 49 G N 1.119 110.021 108.800 0.171 0.000 2.194 49 G HA2 0.074 4.034 3.960 -0.000 0.000 0.236 49 G HA3 0.074 4.034 3.960 -0.000 0.000 0.236 49 G C 0.336 175.405 174.900 0.281 0.000 0.987 49 G CA -0.024 45.202 45.100 0.209 0.000 0.635 49 G HN 1.444 nan 8.290 nan 0.000 0.520 50 G N -0.460 108.456 108.800 0.194 0.000 2.949 50 G HA2 0.608 4.568 3.960 -0.000 0.000 0.285 50 G HA3 0.608 4.568 3.960 -0.000 0.000 0.285 50 G C -0.011 174.867 174.900 -0.037 0.000 1.395 50 G CA 0.396 45.542 45.100 0.076 0.000 0.901 50 G HN 0.892 nan 8.290 nan 0.000 0.519 51 N N -0.375 118.354 118.700 0.049 0.000 2.416 51 N HA 0.114 4.854 4.740 -0.000 0.000 0.267 51 N C -0.242 175.289 175.510 0.035 0.000 1.294 51 N CA -0.439 52.623 53.050 0.019 0.000 0.891 51 N CB 0.362 38.854 38.487 0.008 0.000 1.238 51 N HN 0.330 nan 8.380 nan 0.000 0.508 52 L N 1.014 122.238 121.223 0.001 0.000 2.456 52 L HA 0.193 4.533 4.340 -0.000 0.000 0.277 52 L C -0.235 176.676 176.870 0.068 0.000 1.124 52 L CA 0.224 55.094 54.840 0.050 0.000 0.880 52 L CB 0.246 42.229 42.059 -0.126 0.000 1.192 52 L HN 0.078 nan 8.230 nan 0.000 0.463 53 K N 4.725 125.179 120.400 0.090 0.000 2.340 53 K HA 0.630 4.950 4.320 -0.000 0.000 0.244 53 K C -1.585 175.104 176.600 0.149 0.000 0.973 53 K CA -0.682 55.637 56.287 0.053 0.000 0.828 53 K CB 2.387 34.860 32.500 -0.045 0.000 1.226 53 K HN 0.481 nan 8.250 nan 0.000 0.437 54 Y N -1.216 119.045 120.300 -0.065 0.000 2.713 54 Y HA 0.613 5.163 4.550 -0.000 0.000 0.335 54 Y C -1.094 174.750 175.900 -0.094 0.000 1.222 54 Y CA -1.482 56.578 58.100 -0.066 0.000 1.061 54 Y CB 0.680 39.105 38.460 -0.059 0.000 1.314 54 Y HN 0.562 nan 8.280 nan 0.000 0.453 55 I N -1.440 119.143 120.570 0.020 0.000 3.206 55 I HA 0.759 4.929 4.170 -0.000 0.000 0.313 55 I C -0.992 175.142 176.117 0.029 0.000 1.103 55 I CA -1.544 59.706 61.300 -0.084 0.000 0.985 55 I CB 2.170 40.106 38.000 -0.108 0.000 1.240 55 I HN 0.579 nan 8.210 nan 0.000 0.464 56 E N 1.336 121.512 120.200 -0.039 0.000 2.384 56 E HA 0.437 4.787 4.350 -0.000 0.000 0.266 56 E C 0.762 177.394 176.600 0.055 0.000 1.012 56 E CA 1.330 57.720 56.400 -0.016 0.000 0.901 56 E CB 0.617 30.306 29.700 -0.019 0.000 0.967 56 E HN 0.983 nan 8.360 nan 0.000 0.435 57 G N 2.140 110.925 108.800 -0.024 0.000 2.195 57 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.246 57 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.246 57 G C 0.277 175.192 174.900 0.026 0.000 0.984 57 G CA -0.001 45.120 45.100 0.034 0.000 0.633 57 G HN 0.456 nan 8.290 nan 0.000 0.525 58 Q N 0.176 119.989 119.800 0.023 0.000 2.316 58 Q HA 0.689 5.029 4.340 -0.000 0.000 0.215 58 Q C -0.073 175.917 176.000 -0.017 0.000 1.020 58 Q CA 0.115 55.932 55.803 0.023 0.000 0.970 58 Q CB 1.145 29.914 28.738 0.051 0.000 1.187 58 Q HN 0.289 nan 8.270 nan 0.000 0.546 59 S N -0.040 115.650 115.700 -0.017 0.000 2.634 59 S HA 0.707 5.177 4.470 -0.000 0.000 0.296 59 S C -0.640 173.935 174.600 -0.042 0.000 1.104 59 S CA -0.756 57.424 58.200 -0.032 0.000 0.920 59 S CB 1.060 64.247 63.200 -0.021 0.000 1.111 59 S HN 0.524 nan 8.310 nan 0.000 0.493 60 I N -1.405 119.140 120.570 -0.043 0.000 2.892 60 I HA 0.931 5.101 4.170 -0.000 0.000 0.306 60 I C 0.155 176.278 176.117 0.009 0.000 1.078 60 I CA -1.184 60.090 61.300 -0.042 0.000 1.032 60 I CB 1.603 39.532 38.000 -0.117 0.000 1.229 60 I HN 0.655 nan 8.210 nan 0.000 0.435 61 G N 4.028 112.833 108.800 0.008 0.000 2.400 61 G HA2 0.648 4.608 3.960 -0.000 0.000 0.301 61 G HA3 0.648 4.608 3.960 -0.000 0.000 0.301 61 G C -0.659 174.268 174.900 0.044 0.000 1.154 61 G CA -0.524 44.599 45.100 0.037 0.000 0.852 61 G HN 0.446 nan 8.290 nan 0.000 0.511 62 I N 1.821 122.463 120.570 0.120 0.000 2.436 62 I HA 0.332 4.501 4.170 -0.000 0.000 0.289 62 I C -0.376 175.802 176.117 0.101 0.000 1.010 62 I CA -0.675 60.683 61.300 0.098 0.000 1.098 62 I CB 1.882 39.974 38.000 0.153 0.000 1.266 62 I HN 0.310 nan 8.210 nan 0.000 0.434 63 I N 8.198 128.793 120.570 0.043 0.000 2.306 63 I HA 0.260 4.430 4.170 -0.000 0.000 0.288 63 I C -2.052 174.021 176.117 -0.073 0.000 1.036 63 I CA -1.624 59.675 61.300 -0.001 0.000 1.221 63 I CB 1.401 39.390 38.000 -0.019 0.000 1.385 63 I HN 0.260 nan 8.210 nan 0.000 0.472 64 P HA 0.306 nan 4.420 nan 0.000 0.277 64 P C -2.598 174.461 177.300 -0.401 0.000 1.240 64 P CA -1.524 61.287 63.100 -0.482 0.000 0.798 64 P CB 0.167 31.676 31.700 -0.317 0.000 0.979 65 P HA 0.303 nan 4.420 nan 0.000 0.274 65 P C 0.350 177.539 177.300 -0.186 0.000 1.256 65 P CA 0.604 63.540 63.100 -0.273 0.000 0.795 65 P CB 0.128 31.682 31.700 -0.243 0.000 1.038 66 G N -1.275 107.459 108.800 -0.110 0.000 2.710 66 G HA2 0.109 4.069 3.960 -0.000 0.000 0.668 66 G HA3 0.109 4.069 3.960 -0.000 0.000 0.668 66 G C -0.712 174.157 174.900 -0.053 0.000 1.320 66 G CA -0.328 44.729 45.100 -0.071 0.000 0.860 66 G HN 0.738 nan 8.290 nan 0.000 0.538 67 V N -1.872 118.021 119.914 -0.034 0.000 2.919 67 V HA 0.873 4.993 4.120 -0.000 0.000 0.316 67 V C 0.427 176.513 176.094 -0.012 0.000 1.077 67 V CA 0.100 62.386 62.300 -0.022 0.000 0.977 67 V CB 1.757 33.571 31.823 -0.015 0.000 1.039 67 V HN 1.471 nan 8.190 nan 0.000 0.441 68 D N 2.050 122.447 120.400 -0.005 0.000 2.398 68 D HA 0.154 4.794 4.640 -0.000 0.000 0.264 68 D C 1.068 177.374 176.300 0.009 0.000 1.263 68 D CA -0.003 54.000 54.000 0.006 0.000 1.037 68 D CB 0.469 41.275 40.800 0.010 0.000 1.101 68 D HN 0.790 nan 8.370 nan 0.000 0.551 69 K N -1.085 119.325 120.400 0.017 0.000 2.362 69 K HA -0.059 4.261 4.320 -0.000 0.000 0.200 69 K C 0.444 177.052 176.600 0.012 0.000 1.046 69 K CA 0.800 57.097 56.287 0.017 0.000 0.952 69 K CB -0.347 32.169 32.500 0.026 0.000 0.753 69 K HN 0.162 nan 8.250 nan 0.000 0.466 70 N N 0.644 119.350 118.700 0.010 0.000 2.268 70 N HA 0.065 4.805 4.740 -0.000 0.000 0.204 70 N C 0.624 176.136 175.510 0.003 0.000 1.124 70 N CA 0.802 53.856 53.050 0.007 0.000 0.838 70 N CB 1.074 39.565 38.487 0.007 0.000 0.994 70 N HN 0.541 nan 8.380 nan 0.000 0.489 71 G N 0.734 109.535 108.800 0.002 0.000 2.162 71 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.260 71 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.260 71 G C -0.040 174.858 174.900 -0.004 0.000 0.976 71 G CA 0.148 45.247 45.100 -0.002 0.000 0.655 71 G HN 0.161 nan 8.290 nan 0.000 0.533 72 K N 0.737 121.135 120.400 -0.003 0.000 2.143 72 K HA 0.484 4.804 4.320 -0.000 0.000 0.272 72 K C -2.459 174.135 176.600 -0.010 0.000 1.001 72 K CA -2.362 53.922 56.287 -0.005 0.000 0.915 72 K CB 1.068 33.567 32.500 -0.002 0.000 1.047 72 K HN 0.018 nan 8.250 nan 0.000 0.458 73 P HA -0.039 nan 4.420 nan 0.000 0.265 73 P C -0.199 177.089 177.300 -0.020 0.000 1.187 73 P CA 0.262 63.350 63.100 -0.020 0.000 0.766 73 P CB 0.442 32.130 31.700 -0.019 0.000 0.820 74 E N 2.827 123.009 120.200 -0.029 0.000 2.392 74 E HA 0.052 4.402 4.350 -0.000 0.000 0.264 74 E C 0.186 176.774 176.600 -0.020 0.000 1.024 74 E CA 0.279 56.664 56.400 -0.025 0.000 0.903 74 E CB 0.627 30.302 29.700 -0.041 0.000 0.963 74 E HN 0.357 nan 8.360 nan 0.000 0.432 75 K N 1.127 121.523 120.400 -0.007 0.000 2.148 75 K HA 0.311 4.631 4.320 -0.000 0.000 0.239 75 K C 0.196 176.799 176.600 0.004 0.000 1.018 75 K CA -0.858 55.427 56.287 -0.003 0.000 0.923 75 K CB 0.461 32.960 32.500 -0.001 0.000 1.117 75 K HN 0.272 nan 8.250 nan 0.000 0.477 76 L N -0.782 120.445 121.223 0.008 0.000 2.467 76 L HA 0.374 4.714 4.340 -0.000 0.000 0.270 76 L C -0.392 176.486 176.870 0.013 0.000 1.205 76 L CA -0.098 54.755 54.840 0.021 0.000 0.828 76 L CB 0.304 42.374 42.059 0.017 0.000 1.101 76 L HN 0.294 nan 8.230 nan 0.000 0.479 77 R N 2.424 122.947 120.500 0.038 0.000 2.637 77 R HA 0.705 5.045 4.340 -0.000 0.000 0.291 77 R C -0.979 175.221 176.300 -0.166 0.000 0.963 77 R CA -0.580 55.478 56.100 -0.070 0.000 0.901 77 R CB 1.560 31.838 30.300 -0.036 0.000 1.160 77 R HN 0.712 nan 8.270 nan 0.000 0.457 78 L N 3.462 124.501 121.223 -0.305 0.000 2.326 78 L HA 0.441 4.781 4.340 -0.000 0.000 0.278 78 L C -0.820 175.714 176.870 -0.561 0.000 1.092 78 L CA -0.356 54.328 54.840 -0.261 0.000 0.810 78 L CB 0.539 42.506 42.059 -0.152 0.000 1.153 78 L HN 0.520 nan 8.230 nan 0.000 0.439 79 Y N 0.433 120.719 120.300 -0.023 0.000 2.406 79 Y HA 0.249 4.799 4.550 -0.001 0.000 0.340 79 Y C 0.333 176.202 175.900 -0.051 0.000 0.975 79 Y CA -0.753 57.333 58.100 -0.024 0.000 1.056 79 Y CB 2.086 40.536 38.460 -0.017 0.000 1.210 79 Y HN 0.461 nan 8.280 nan 0.000 0.448 80 S N 3.678 119.424 115.700 0.078 0.000 2.552 80 S HA 0.219 4.689 4.470 -0.000 0.000 0.289 80 S C 0.150 174.732 174.600 -0.031 0.000 1.304 80 S CA -0.346 57.852 58.200 -0.002 0.000 1.063 80 S CB -0.027 63.157 63.200 -0.027 0.000 0.848 80 S HN 0.419 nan 8.310 nan 0.000 0.499 81 I N 2.496 123.010 120.570 -0.093 0.000 2.533 81 I HA 0.073 4.243 4.170 -0.000 0.000 0.284 81 I C 1.196 177.214 176.117 -0.165 0.000 1.109 81 I CA -0.181 61.027 61.300 -0.154 0.000 1.412 81 I CB 0.707 38.580 38.000 -0.212 0.000 1.396 81 I HN 0.807 nan 8.210 nan 0.000 0.543 82 A N 4.663 127.386 122.820 -0.162 0.000 2.147 82 A HA 0.091 4.411 4.320 -0.000 0.000 0.211 82 A C 0.993 178.418 177.584 -0.266 0.000 1.160 82 A CA 0.297 52.208 52.037 -0.210 0.000 0.781 82 A CB -0.095 18.838 19.000 -0.111 0.000 0.842 82 A HN 0.722 nan 8.150 nan 0.000 0.475 83 S N -0.238 115.381 115.700 -0.136 0.000 2.651 83 S HA 0.529 4.998 4.470 -0.000 0.000 0.291 83 S C 0.343 174.968 174.600 0.042 0.000 1.141 83 S CA 0.097 58.270 58.200 -0.046 0.000 1.027 83 S CB 0.925 64.180 63.200 0.092 0.000 1.043 83 S HN 0.587 nan 8.310 nan 0.000 0.530 84 T N -1.089 113.483 114.554 0.029 0.000 2.701 84 T HA 0.190 4.540 4.350 -0.000 0.000 0.303 84 T C 1.529 176.176 174.700 -0.089 0.000 1.030 84 T CA -0.312 61.778 62.100 -0.017 0.000 1.010 84 T CB 0.160 69.027 68.868 -0.002 0.000 1.007 84 T HN 0.886 nan 8.240 nan 0.000 0.532 85 R N 0.227 120.481 120.500 -0.410 0.000 2.170 85 R HA -0.179 4.161 4.340 -0.000 0.000 0.242 85 R C 1.537 177.435 176.300 -0.669 0.000 1.145 85 R CA 1.746 57.327 56.100 -0.864 0.000 0.984 85 R CB -0.869 28.971 30.300 -0.768 0.000 0.869 85 R HN 0.740 nan 8.270 nan 0.000 0.455 86 H N 0.503 119.466 119.070 -0.178 0.000 2.548 86 H HA 0.236 4.791 4.556 -0.002 0.000 0.265 86 H C 1.140 176.475 175.328 0.012 0.000 0.969 86 H CA 0.822 56.823 56.048 -0.078 0.000 1.155 86 H CB 0.148 29.891 29.762 -0.033 0.000 1.394 86 H HN 0.534 nan 8.280 nan 0.000 0.570 87 G N 1.198 110.095 108.800 0.161 0.000 2.814 87 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.677 87 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.677 87 G C 0.179 175.191 174.900 0.187 0.000 1.429 87 G CA -0.060 45.160 45.100 0.199 0.000 0.868 87 G HN 0.222 nan 8.290 nan 0.000 0.553 88 D N 0.060 120.569 120.400 0.182 0.000 2.218 88 D HA -0.022 4.618 4.640 -0.000 0.000 0.204 88 D C 1.650 178.051 176.300 0.169 0.000 0.976 88 D CA 1.564 55.688 54.000 0.208 0.000 0.853 88 D CB 0.042 40.976 40.800 0.224 0.000 0.939 88 D HN 0.531 nan 8.370 nan 0.000 0.481 89 D N 0.010 120.489 120.400 0.131 0.000 2.340 89 D HA 0.025 4.665 4.640 -0.000 0.000 0.217 89 D C 0.491 176.835 176.300 0.074 0.000 1.081 89 D CA -0.019 54.036 54.000 0.092 0.000 0.842 89 D CB 1.287 42.131 40.800 0.074 0.000 0.934 89 D HN -0.123 nan 8.370 nan 0.000 0.511 90 V N 2.403 122.376 119.914 0.099 0.000 5.616 90 V HA -0.262 3.858 4.120 -0.000 0.000 0.301 90 V C 0.423 176.524 176.094 0.013 0.000 0.564 90 V CA 1.477 63.815 62.300 0.063 0.000 0.653 90 V CB -1.893 29.932 31.823 0.003 0.000 0.372 90 V HN 0.377 nan 8.190 nan 0.000 1.029 91 D N -1.940 118.494 120.400 0.057 0.000 2.527 91 D HA 0.174 4.814 4.640 -0.000 0.000 0.224 91 D C 0.456 176.791 176.300 0.059 0.000 1.217 91 D CA 0.318 54.341 54.000 0.039 0.000 0.819 91 D CB 0.165 40.990 40.800 0.041 0.000 1.061 91 D HN 0.484 nan 8.370 nan 0.000 0.515 92 D N 0.665 121.124 120.400 0.099 0.000 2.882 92 D HA -0.199 4.441 4.640 -0.000 0.000 0.229 92 D C 0.645 176.985 176.300 0.068 0.000 1.167 92 D CA 0.723 54.774 54.000 0.085 0.000 0.759 92 D CB -0.868 39.980 40.800 0.080 0.000 1.088 92 D HN 0.481 nan 8.370 nan 0.000 0.425 93 K N -0.743 119.708 120.400 0.085 0.000 2.402 93 K HA 0.081 4.401 4.320 -0.000 0.000 0.203 93 K C 0.978 177.645 176.600 0.113 0.000 1.077 93 K CA 0.646 56.984 56.287 0.084 0.000 1.051 93 K CB 1.167 33.711 32.500 0.073 0.000 0.907 93 K HN 0.372 nan 8.250 nan 0.000 0.554 94 T N -2.217 112.423 114.554 0.144 0.000 2.838 94 T HA 0.643 4.993 4.350 -0.000 0.000 0.292 94 T C -0.982 173.854 174.700 0.226 0.000 1.113 94 T CA -0.798 61.402 62.100 0.167 0.000 1.008 94 T CB 1.916 70.863 68.868 0.132 0.000 1.259 94 T HN 0.025 nan 8.240 nan 0.000 0.520 95 I N 0.181 120.857 120.570 0.176 0.000 2.802 95 I HA 0.658 4.828 4.170 -0.000 0.000 0.298 95 I C -1.233 174.940 176.117 0.094 0.000 1.176 95 I CA -0.507 60.837 61.300 0.073 0.000 1.025 95 I CB 2.298 40.187 38.000 -0.186 0.000 1.243 95 I HN 0.864 nan 8.210 nan 0.000 0.424 96 S N 6.068 121.757 115.700 -0.018 0.000 2.568 96 S HA 0.746 5.216 4.470 -0.000 0.000 0.293 96 S C -0.968 173.549 174.600 -0.138 0.000 1.089 96 S CA -0.631 57.494 58.200 -0.125 0.000 0.945 96 S CB 2.035 65.076 63.200 -0.265 0.000 1.077 96 S HN 0.417 nan 8.310 nan 0.000 0.485 97 L N 0.854 121.973 121.223 -0.172 0.000 2.333 97 L HA 0.665 5.005 4.340 -0.000 0.000 0.263 97 L C -0.890 175.893 176.870 -0.145 0.000 1.014 97 L CA -0.800 53.979 54.840 -0.102 0.000 0.820 97 L CB 1.979 44.032 42.059 -0.010 0.000 1.352 97 L HN 0.723 nan 8.230 nan 0.000 0.421 98 C N 2.774 122.070 119.300 -0.007 0.000 2.335 98 C HA 0.713 5.173 4.460 -0.000 0.000 0.318 98 C C -0.522 174.509 174.990 0.070 0.000 1.150 98 C CA -0.341 58.729 59.018 0.088 0.000 1.466 98 C CB -0.056 27.814 27.740 0.218 0.000 2.024 98 C HN 0.483 nan 8.230 nan 0.000 0.429 99 V N 7.094 127.015 119.914 0.012 0.000 2.409 99 V HA 0.511 4.631 4.120 -0.000 0.000 0.291 99 V C 0.177 176.300 176.094 0.049 0.000 1.020 99 V CA -0.497 61.810 62.300 0.011 0.000 0.848 99 V CB 1.410 33.136 31.823 -0.161 0.000 0.990 99 V HN 0.823 nan 8.190 nan 0.000 0.430 100 R N 3.592 124.158 120.500 0.110 0.000 2.308 100 R HA 0.331 4.670 4.340 -0.000 0.000 0.305 100 R C 0.127 176.506 176.300 0.131 0.000 1.053 100 R CA -0.437 55.727 56.100 0.107 0.000 0.957 100 R CB 0.862 31.234 30.300 0.119 0.000 1.022 100 R HN 0.825 nan 8.270 nan 0.000 0.461 101 Q N 4.401 124.275 119.800 0.123 0.000 2.262 101 Q HA 0.039 4.379 4.340 -0.000 0.000 0.272 101 Q C -0.771 175.341 176.000 0.188 0.000 1.076 101 Q CA -0.396 55.508 55.803 0.168 0.000 0.905 101 Q CB 0.713 29.564 28.738 0.188 0.000 1.182 101 Q HN 0.493 nan 8.270 nan 0.000 0.390 102 L N 5.513 126.859 121.223 0.204 0.000 2.418 102 L HA 0.139 4.479 4.340 -0.000 0.000 0.274 102 L C -0.819 176.177 176.870 0.209 0.000 1.135 102 L CA 0.799 55.763 54.840 0.207 0.000 0.870 102 L CB 0.360 42.548 42.059 0.216 0.000 1.154 102 L HN 0.734 nan 8.230 nan 0.000 0.462 103 E N 4.685 124.981 120.200 0.162 0.000 2.331 103 E HA 0.664 5.014 4.350 -0.000 0.000 0.275 103 E C -1.655 174.977 176.600 0.053 0.000 0.895 103 E CA -0.868 55.513 56.400 -0.033 0.000 0.753 103 E CB 1.651 31.323 29.700 -0.046 0.000 1.216 103 E HN 0.525 nan 8.360 nan 0.000 0.434 104 Y N -0.914 119.265 120.300 -0.201 0.000 2.677 104 Y HA 0.610 5.159 4.550 -0.000 0.000 0.334 104 Y C -1.926 173.855 175.900 -0.199 0.000 1.196 104 Y CA -1.594 56.415 58.100 -0.152 0.000 1.059 104 Y CB 0.818 39.210 38.460 -0.112 0.000 1.315 104 Y HN 0.535 nan 8.280 nan 0.000 0.455 105 K N 0.395 120.806 120.400 0.018 0.000 2.164 105 K HA 0.514 4.834 4.320 -0.000 0.000 0.258 105 K C -1.009 175.667 176.600 0.126 0.000 0.951 105 K CA -0.647 55.613 56.287 -0.045 0.000 0.844 105 K CB 1.101 33.591 32.500 -0.016 0.000 1.099 105 K HN 0.696 nan 8.250 nan 0.000 0.435 106 H N 1.313 120.404 119.070 0.035 0.000 2.437 106 H HA 0.284 4.840 4.556 -0.000 0.000 0.338 106 H C -1.707 173.645 175.328 0.040 0.000 1.495 106 H CA -1.962 54.130 56.048 0.073 0.000 1.453 106 H CB 0.260 30.046 29.762 0.040 0.000 1.707 106 H HN 0.501 nan 8.280 nan 0.000 0.655 107 P HA 0.055 nan 4.420 nan 0.000 0.262 107 P C -0.852 176.475 177.300 0.046 0.000 1.647 107 P CA 0.354 63.488 63.100 0.057 0.000 0.865 107 P CB -0.550 31.151 31.700 0.002 0.000 1.834 108 E N -1.713 118.529 120.200 0.069 0.000 2.340 108 E HA -0.225 4.125 4.350 -0.000 0.000 0.240 108 E C 0.764 177.388 176.600 0.040 0.000 1.154 108 E CA 0.356 56.782 56.400 0.045 0.000 0.717 108 E CB -1.922 27.793 29.700 0.025 0.000 1.250 108 E HN 0.281 nan 8.360 nan 0.000 0.386 109 S N -1.328 114.413 115.700 0.069 0.000 2.362 109 S HA 0.057 4.527 4.470 -0.000 0.000 0.221 109 S C 1.473 176.102 174.600 0.049 0.000 1.032 109 S CA 1.477 59.709 58.200 0.052 0.000 0.973 109 S CB 0.350 63.597 63.200 0.077 0.000 0.849 109 S HN 0.540 nan 8.310 nan 0.000 0.465 110 G N -0.969 107.864 108.800 0.054 0.000 2.561 110 G HA2 0.494 4.454 3.960 -0.000 0.000 0.197 110 G HA3 0.494 4.454 3.960 -0.000 0.000 0.197 110 G C 0.469 175.369 174.900 -0.000 0.000 1.250 110 G CA 0.424 45.536 45.100 0.020 0.000 0.703 110 G HN 0.358 nan 8.290 nan 0.000 0.625 111 E N -1.243 118.938 120.200 -0.032 0.000 2.159 111 E HA 0.125 4.475 4.350 -0.000 0.000 0.122 111 E C -0.778 175.730 176.600 -0.153 0.000 2.220 111 E CA -0.056 56.310 56.400 -0.058 0.000 1.302 111 E CB -0.388 29.288 29.700 -0.039 0.000 1.260 111 E HN 0.091 nan 8.360 nan 0.000 0.848 112 T N 1.847 116.270 114.554 -0.219 0.000 2.901 112 T HA 0.465 4.815 4.350 -0.000 0.000 0.301 112 T C 0.014 174.326 174.700 -0.645 0.000 1.012 112 T CA -0.097 61.735 62.100 -0.446 0.000 1.135 112 T CB 0.643 69.226 68.868 -0.475 0.000 0.936 112 T HN 0.127 nan 8.240 nan 0.000 0.539 113 V N 3.722 123.091 119.914 -0.907 0.000 2.547 113 V HA 0.445 4.565 4.120 -0.000 0.000 0.299 113 V C -1.065 174.465 176.094 -0.941 0.000 1.040 113 V CA -0.851 60.903 62.300 -0.910 0.000 0.913 113 V CB 1.165 32.242 31.823 -1.244 0.000 0.992 113 V HN 0.758 nan 8.190 nan 0.000 0.449 114 Y N 1.492 121.635 120.300 -0.262 0.000 2.350 114 Y HA 0.628 5.178 4.550 -0.000 0.000 0.338 114 Y C 0.885 176.766 175.900 -0.031 0.000 0.961 114 Y CA -0.620 57.409 58.100 -0.118 0.000 1.100 114 Y CB 1.731 40.139 38.460 -0.086 0.000 1.179 114 Y HN 0.777 nan 8.280 nan 0.000 0.454 115 G N 1.561 110.478 108.800 0.194 0.000 2.414 115 G HA2 0.241 4.200 3.960 -0.000 0.000 0.236 115 G HA3 0.241 4.200 3.960 -0.000 0.000 0.236 115 G C 0.751 175.751 174.900 0.167 0.000 1.293 115 G CA -0.361 44.852 45.100 0.188 0.000 0.869 115 G HN 0.617 nan 8.290 nan 0.000 0.556 116 V N 1.878 121.875 119.914 0.138 0.000 2.244 116 V HA -0.191 3.929 4.120 -0.000 0.000 0.244 116 V C 2.895 179.082 176.094 0.154 0.000 1.042 116 V CA 2.035 64.402 62.300 0.112 0.000 1.006 116 V CB -0.753 31.112 31.823 0.070 0.000 0.641 116 V HN 0.892 nan 8.190 nan 0.000 0.446 117 C N 0.780 120.191 119.300 0.184 0.000 2.446 117 C HA -0.096 4.363 4.460 -0.000 0.000 0.277 117 C C 3.353 178.523 174.990 0.301 0.000 1.275 117 C CA 1.367 60.547 59.018 0.270 0.000 1.727 117 C CB -1.008 26.917 27.740 0.307 0.000 2.010 117 C HN 0.778 nan 8.230 nan 0.000 0.486 118 S N -0.751 115.112 115.700 0.271 0.000 2.406 118 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 118 S C 1.622 176.323 174.600 0.168 0.000 1.020 118 S CA 2.007 60.332 58.200 0.207 0.000 0.965 118 S CB -0.921 62.423 63.200 0.240 0.000 0.798 118 S HN 0.649 nan 8.310 nan 0.000 0.488 119 T N 1.176 115.838 114.554 0.180 0.000 2.777 119 T HA -0.030 4.320 4.350 -0.000 0.000 0.266 119 T C 1.432 176.223 174.700 0.152 0.000 1.040 119 T CA 1.388 63.568 62.100 0.133 0.000 1.141 119 T CB -0.587 68.297 68.868 0.027 0.000 0.868 119 T HN 0.597 nan 8.240 nan 0.000 0.444 120 Y N 1.814 122.137 120.300 0.039 0.000 2.128 120 Y HA -0.101 4.448 4.550 -0.001 0.000 0.284 120 Y C 1.921 177.852 175.900 0.052 0.000 1.154 120 Y CA 1.152 59.272 58.100 0.033 0.000 1.149 120 Y CB -0.644 37.834 38.460 0.029 0.000 0.976 120 Y HN 0.126 nan 8.280 nan 0.000 0.505 121 L N -0.283 120.856 121.223 -0.141 0.000 2.005 121 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 121 L C 2.656 179.420 176.870 -0.177 0.000 1.072 121 L CA 2.001 56.678 54.840 -0.272 0.000 0.744 121 L CB -1.004 40.938 42.059 -0.194 0.000 0.895 121 L HN 0.407 nan 8.230 nan 0.000 0.433 122 T N -4.343 110.180 114.554 -0.052 0.000 2.929 122 T HA -0.206 4.144 4.350 -0.000 0.000 0.271 122 T C 1.297 175.883 174.700 -0.189 0.000 1.085 122 T CA 1.286 63.337 62.100 -0.082 0.000 1.125 122 T CB -0.439 68.421 68.868 -0.014 0.000 0.874 122 T HN 0.364 nan 8.240 nan 0.000 0.494 123 H N -0.395 118.598 119.070 -0.129 0.000 2.549 123 H HA 0.521 5.077 4.556 -0.000 0.000 0.279 123 H C 0.459 175.699 175.328 -0.145 0.000 1.018 123 H CA -0.854 55.124 56.048 -0.117 0.000 1.175 123 H CB -0.007 29.702 29.762 -0.088 0.000 1.485 123 H HN 0.385 nan 8.280 nan 0.000 0.543 124 I N 1.739 122.224 120.570 -0.142 0.000 2.692 124 I HA -0.026 4.144 4.170 -0.000 0.000 0.284 124 I C -0.024 176.004 176.117 -0.148 0.000 1.159 124 I CA -0.113 61.066 61.300 -0.203 0.000 1.423 124 I CB 0.541 38.322 38.000 -0.366 0.000 1.380 124 I HN 0.159 nan 8.210 nan 0.000 0.580 125 E N 7.977 128.114 120.200 -0.106 0.000 2.231 125 E HA 0.344 4.694 4.350 -0.000 0.000 0.277 125 E C -2.299 174.247 176.600 -0.090 0.000 0.999 125 E CA -1.865 54.485 56.400 -0.084 0.000 0.827 125 E CB 0.918 30.589 29.700 -0.048 0.000 1.101 125 E HN 0.360 nan 8.360 nan 0.000 0.393 126 P HA -0.052 nan 4.420 nan 0.000 0.263 126 P C 0.753 178.022 177.300 -0.052 0.000 1.175 126 P CA 1.122 64.173 63.100 -0.082 0.000 0.761 126 P CB 0.374 32.032 31.700 -0.070 0.000 0.794 127 G N 1.530 110.305 108.800 -0.042 0.000 2.258 127 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.233 127 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.233 127 G C 0.407 175.299 174.900 -0.013 0.000 1.006 127 G CA -0.022 45.065 45.100 -0.022 0.000 0.620 127 G HN 0.588 nan 8.290 nan 0.000 0.511 128 S N 1.385 117.075 115.700 -0.016 0.000 2.572 128 S HA 0.437 4.907 4.470 -0.000 0.000 0.279 128 S C 0.266 174.881 174.600 0.024 0.000 1.341 128 S CA -0.062 58.142 58.200 0.005 0.000 1.043 128 S CB 1.173 64.373 63.200 -0.001 0.000 0.887 128 S HN 0.487 nan 8.310 nan 0.000 0.516 129 E N 1.037 121.254 120.200 0.027 0.000 2.266 129 E HA 0.491 4.841 4.350 -0.000 0.000 0.277 129 E C -1.034 175.599 176.600 0.055 0.000 1.018 129 E CA -0.541 55.864 56.400 0.009 0.000 0.840 129 E CB 1.216 30.896 29.700 -0.033 0.000 1.082 129 E HN 0.232 nan 8.360 nan 0.000 0.395 130 V N 2.934 122.864 119.914 0.027 0.000 2.760 130 V HA 0.226 4.346 4.120 -0.000 0.000 0.309 130 V C -0.565 175.485 176.094 -0.074 0.000 1.077 130 V CA -1.061 61.275 62.300 0.061 0.000 0.910 130 V CB 2.063 33.956 31.823 0.116 0.000 1.008 130 V HN 0.575 nan 8.190 nan 0.000 0.424 131 K N 4.602 124.976 120.400 -0.044 0.000 2.285 131 K HA 0.637 4.957 4.320 -0.000 0.000 0.286 131 K C -0.996 175.550 176.600 -0.090 0.000 1.072 131 K CA -0.052 56.184 56.287 -0.085 0.000 0.913 131 K CB 0.976 33.446 32.500 -0.049 0.000 1.067 131 K HN 0.488 nan 8.250 nan 0.000 0.479 132 I N 2.238 122.742 120.570 -0.110 0.000 2.474 132 I HA 0.256 4.426 4.170 -0.000 0.000 0.294 132 I C 0.276 176.383 176.117 -0.018 0.000 1.005 132 I CA -0.659 60.580 61.300 -0.102 0.000 1.113 132 I CB 2.211 40.128 38.000 -0.138 0.000 1.289 132 I HN 0.651 nan 8.210 nan 0.000 0.436 133 T N 1.279 115.838 114.554 0.008 0.000 2.916 133 T HA 0.940 5.290 4.350 -0.000 0.000 0.292 133 T C -0.034 174.703 174.700 0.061 0.000 1.064 133 T CA -0.153 61.994 62.100 0.077 0.000 1.011 133 T CB 2.159 71.066 68.868 0.064 0.000 1.152 133 T HN 1.198 nan 8.240 nan 0.000 0.510 134 G N 1.159 110.017 108.800 0.097 0.000 2.378 134 G HA2 0.155 4.115 3.960 -0.000 0.000 0.198 134 G HA3 0.155 4.115 3.960 -0.000 0.000 0.198 134 G C -3.137 171.815 174.900 0.086 0.000 1.223 134 G CA -0.346 44.791 45.100 0.062 0.000 1.088 134 G HN 0.852 nan 8.290 nan 0.000 0.530 135 P HA 0.545 nan 4.420 nan 0.000 0.277 135 P C -0.101 177.217 177.300 0.029 0.000 1.271 135 P CA 0.441 63.561 63.100 0.033 0.000 0.795 135 P CB 1.478 33.215 31.700 0.063 0.000 1.101 136 V N -5.185 114.740 119.914 0.019 0.000 3.007 136 V HA 0.955 5.075 4.120 -0.000 0.000 0.311 136 V C -0.352 175.756 176.094 0.023 0.000 1.120 136 V CA -0.424 61.887 62.300 0.019 0.000 0.980 136 V CB 1.078 32.907 31.823 0.011 0.000 1.033 136 V HN 1.054 nan 8.190 nan 0.000 0.429 137 G N 2.169 110.986 108.800 0.028 0.000 3.055 137 G HA2 0.038 3.998 3.960 -0.000 0.000 0.685 137 G HA3 0.038 3.998 3.960 -0.000 0.000 0.685 137 G C -0.670 174.261 174.900 0.050 0.000 1.212 137 G CA -0.151 44.972 45.100 0.039 0.000 0.822 137 G HN 1.047 nan 8.290 nan 0.000 0.610 138 K N 0.425 120.861 120.400 0.060 0.000 2.520 138 K HA 0.118 4.438 4.320 -0.000 0.000 0.206 138 K C 1.502 178.167 176.600 0.109 0.000 1.122 138 K CA 0.318 56.647 56.287 0.071 0.000 1.045 138 K CB 0.825 33.356 32.500 0.052 0.000 0.932 138 K HN 0.579 nan 8.250 nan 0.000 0.571 139 E N 0.629 120.904 120.200 0.124 0.000 2.472 139 E HA 0.017 4.367 4.350 -0.000 0.000 0.196 139 E C 0.749 177.528 176.600 0.297 0.000 1.033 139 E CA 0.417 56.921 56.400 0.173 0.000 0.886 139 E CB 0.403 30.171 29.700 0.113 0.000 0.944 139 E HN 0.072 nan 8.360 nan 0.000 0.492 140 M N 1.668 121.415 119.600 0.244 0.000 2.785 140 M HA 0.362 4.841 4.480 -0.000 0.000 0.374 140 M C -0.190 176.247 176.300 0.228 0.000 1.221 140 M CA -0.261 55.215 55.300 0.295 0.000 0.912 140 M CB 0.364 33.122 32.600 0.264 0.000 1.355 140 M HN -0.025 nan 8.290 nan 0.000 0.513 141 L N 0.977 122.285 121.223 0.143 0.000 2.371 141 L HA 0.348 4.688 4.340 -0.000 0.000 0.272 141 L C 0.064 176.862 176.870 -0.120 0.000 1.124 141 L CA -0.745 54.114 54.840 0.031 0.000 0.816 141 L CB 0.762 42.848 42.059 0.045 0.000 1.129 141 L HN 0.123 nan 8.230 nan 0.000 0.448 142 L N 5.899 126.959 121.223 -0.272 0.000 2.349 142 L HA 0.397 4.737 4.340 -0.000 0.000 0.275 142 L C -1.922 174.765 176.870 -0.305 0.000 1.115 142 L CA -1.159 53.405 54.840 -0.460 0.000 0.820 142 L CB 0.364 42.085 42.059 -0.564 0.000 1.135 142 L HN 0.357 nan 8.230 nan 0.000 0.445 143 P HA 0.120 nan 4.420 nan 0.000 0.271 143 P C -0.525 176.704 177.300 -0.118 0.000 1.218 143 P CA -0.200 62.767 63.100 -0.222 0.000 0.780 143 P CB 0.660 32.140 31.700 -0.367 0.000 0.901 144 D N -0.619 119.753 120.400 -0.047 0.000 2.269 144 D HA -0.087 4.553 4.640 -0.000 0.000 0.208 144 D C 0.399 176.817 176.300 0.197 0.000 0.963 144 D CA 1.088 55.100 54.000 0.019 0.000 0.864 144 D CB -0.224 40.586 40.800 0.016 0.000 0.936 144 D HN 0.421 nan 8.370 nan 0.000 0.505 145 D N 1.094 121.588 120.400 0.156 0.000 2.382 145 D HA -0.017 4.623 4.640 -0.000 0.000 0.259 145 D C -1.487 174.948 176.300 0.224 0.000 1.224 145 D CA -1.404 52.691 54.000 0.159 0.000 0.894 145 D CB 1.596 42.471 40.800 0.126 0.000 1.127 145 D HN 0.052 nan 8.370 nan 0.000 0.487 146 P HA -0.009 nan 4.420 nan 0.000 0.241 146 P C 0.265 177.438 177.300 -0.211 0.000 1.191 146 P CA 0.600 63.641 63.100 -0.098 0.000 0.771 146 P CB 0.404 31.961 31.700 -0.237 0.000 0.929 147 E N -0.405 119.738 120.200 -0.094 0.000 2.476 147 E HA 0.266 4.616 4.350 -0.000 0.000 0.196 147 E C 0.639 177.239 176.600 0.000 0.000 1.029 147 E CA -0.435 55.890 56.400 -0.125 0.000 0.896 147 E CB 0.271 29.936 29.700 -0.060 0.000 1.012 147 E HN 0.167 nan 8.360 nan 0.000 0.475 148 A N 1.635 124.534 122.820 0.131 0.000 2.466 148 A HA 0.117 4.437 4.320 -0.000 0.000 0.238 148 A C -0.092 177.691 177.584 0.332 0.000 1.074 148 A CA -0.033 52.156 52.037 0.254 0.000 0.774 148 A CB 0.068 19.231 19.000 0.272 0.000 1.015 148 A HN 0.184 nan 8.150 nan 0.000 0.498 149 N N -0.537 118.371 118.700 0.348 0.000 2.473 149 N HA 0.509 5.249 4.740 -0.000 0.000 0.291 149 N C -1.334 174.415 175.510 0.398 0.000 1.083 149 N CA -0.519 52.774 53.050 0.406 0.000 0.951 149 N CB 1.823 40.543 38.487 0.389 0.000 1.164 149 N HN 0.323 nan 8.380 nan 0.000 0.480 150 V N 3.062 123.188 119.914 0.352 0.000 2.447 150 V HA 0.359 4.479 4.120 -0.000 0.000 0.292 150 V C -0.290 175.953 176.094 0.248 0.000 1.021 150 V CA -0.608 61.858 62.300 0.277 0.000 0.850 150 V CB 0.893 32.762 31.823 0.077 0.000 1.005 150 V HN 0.585 nan 8.190 nan 0.000 0.426 151 I N 5.654 126.393 120.570 0.282 0.000 2.353 151 I HA 0.490 4.660 4.170 -0.000 0.000 0.293 151 I C -0.098 176.139 176.117 0.200 0.000 0.992 151 I CA -0.094 61.333 61.300 0.211 0.000 1.268 151 I CB 1.396 39.500 38.000 0.173 0.000 1.387 151 I HN 0.464 nan 8.210 nan 0.000 0.478 152 M N 7.708 127.394 119.600 0.144 0.000 2.142 152 M HA 0.476 4.956 4.480 -0.000 0.000 0.299 152 M C -1.214 175.133 176.300 0.077 0.000 0.960 152 M CA -0.316 55.071 55.300 0.146 0.000 0.920 152 M CB 1.780 34.474 32.600 0.156 0.000 1.541 152 M HN 0.348 nan 8.290 nan 0.000 0.429 153 L N 3.306 124.569 121.223 0.066 0.000 2.318 153 L HA 0.872 5.212 4.340 -0.000 0.000 0.277 153 L C -0.377 176.552 176.870 0.098 0.000 1.008 153 L CA -0.617 54.260 54.840 0.063 0.000 0.846 153 L CB 1.323 43.402 42.059 0.034 0.000 1.220 153 L HN 0.785 nan 8.230 nan 0.000 0.423 154 A N 2.272 125.180 122.820 0.147 0.000 2.371 154 A HA 0.884 5.203 4.320 -0.000 0.000 0.311 154 A C -0.192 177.591 177.584 0.331 0.000 1.068 154 A CA -0.461 51.675 52.037 0.165 0.000 0.744 154 A CB 1.766 20.774 19.000 0.013 0.000 1.239 154 A HN 0.686 nan 8.150 nan 0.000 0.435 155 G N 0.637 109.603 108.800 0.277 0.000 2.544 155 G HA2 0.653 4.613 3.960 -0.000 0.000 0.313 155 G HA3 0.653 4.613 3.960 -0.000 0.000 0.313 155 G C 0.565 175.645 174.900 0.300 0.000 1.316 155 G CA 0.375 45.654 45.100 0.299 0.000 0.944 155 G HN 2.181 nan 8.290 nan 0.000 0.489 156 G N 2.024 111.042 108.800 0.363 0.000 2.583 156 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.292 156 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.292 156 G C 1.564 176.663 174.900 0.332 0.000 1.203 156 G CA 1.403 46.679 45.100 0.294 0.000 0.987 156 G HN 1.897 nan 8.290 nan 0.000 0.554 157 T N -0.447 114.232 114.554 0.208 0.000 3.163 157 T HA 0.327 4.677 4.350 -0.000 0.000 0.260 157 T C 2.256 177.023 174.700 0.111 0.000 1.156 157 T CA 1.296 63.495 62.100 0.165 0.000 1.072 157 T CB -0.212 68.743 68.868 0.146 0.000 0.937 157 T HN 1.745 nan 8.240 nan 0.000 0.528 158 G N 1.530 110.401 108.800 0.119 0.000 2.501 158 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.220 158 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.220 158 G C 1.212 176.100 174.900 -0.019 0.000 1.114 158 G CA 0.452 45.592 45.100 0.066 0.000 0.757 158 G HN 0.554 nan 8.290 nan 0.000 0.559 159 I N 1.356 121.886 120.570 -0.066 0.000 2.567 159 I HA -0.101 4.069 4.170 -0.000 0.000 0.257 159 I C 2.685 178.656 176.117 -0.243 0.000 1.184 159 I CA 1.409 62.535 61.300 -0.291 0.000 1.451 159 I CB -0.390 37.316 38.000 -0.490 0.000 1.089 159 I HN 0.086 nan 8.210 nan 0.000 0.441 160 T N 2.578 117.050 114.554 -0.138 0.000 2.607 160 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 160 T C -0.421 174.069 174.700 -0.351 0.000 1.049 160 T CA 2.187 64.178 62.100 -0.181 0.000 1.162 160 T CB -1.584 67.246 68.868 -0.063 0.000 0.863 160 T HN 0.364 nan 8.240 nan 0.000 0.424 161 P HA -0.026 nan 4.420 nan 0.000 0.218 161 P C 1.494 178.121 177.300 -1.122 0.000 1.149 161 P CA 1.072 63.789 63.100 -0.638 0.000 0.817 161 P CB -0.221 31.220 31.700 -0.432 0.000 0.785 162 M N -0.305 118.869 119.600 -0.711 0.000 2.159 162 M HA -0.103 4.376 4.480 -0.000 0.000 0.263 162 M C 2.397 178.394 176.300 -0.506 0.000 1.063 162 M CA 1.432 56.413 55.300 -0.533 0.000 1.110 162 M CB -1.824 30.632 32.600 -0.239 0.000 1.374 162 M HN -0.018 nan 8.290 nan 0.000 0.411 163 R N 0.738 120.871 120.500 -0.611 0.000 2.091 163 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 163 R C 2.339 178.223 176.300 -0.695 0.000 1.136 163 R CA 2.365 57.950 56.100 -0.858 0.000 0.959 163 R CB -0.337 29.202 30.300 -1.268 0.000 0.856 163 R HN 0.565 nan 8.270 nan 0.000 0.437 164 T N -1.446 112.731 114.554 -0.628 0.000 2.788 164 T HA -0.164 4.186 4.350 -0.000 0.000 0.268 164 T C 1.709 176.272 174.700 -0.229 0.000 1.044 164 T CA 1.264 63.117 62.100 -0.411 0.000 1.139 164 T CB -0.490 68.150 68.868 -0.380 0.000 0.867 164 T HN 0.260 nan 8.240 nan 0.000 0.454 165 Y N 1.715 121.854 120.300 -0.267 0.000 2.133 165 Y HA 0.252 4.801 4.550 -0.001 0.000 0.287 165 Y C 2.539 178.295 175.900 -0.240 0.000 1.134 165 Y CA -0.182 57.731 58.100 -0.311 0.000 1.133 165 Y CB -1.158 37.050 38.460 -0.420 0.000 0.987 165 Y HN 0.178 nan 8.280 nan 0.000 0.502 166 L N -1.949 119.285 121.223 0.019 0.000 2.093 166 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 166 L C 2.474 179.480 176.870 0.228 0.000 1.085 166 L CA 1.147 56.036 54.840 0.083 0.000 0.755 166 L CB -0.547 41.577 42.059 0.108 0.000 0.904 166 L HN 0.379 nan 8.230 nan 0.000 0.435 167 W N 0.306 121.510 121.300 -0.161 0.000 2.381 167 W HA -0.180 4.480 4.660 -0.001 0.000 0.301 167 W C 2.851 179.313 176.519 -0.096 0.000 1.205 167 W CA 0.524 57.805 57.345 -0.106 0.000 1.285 167 W CB -0.119 29.275 29.460 -0.110 0.000 1.133 167 W HN 0.154 nan 8.180 nan 0.000 0.521 168 R N 0.393 120.963 120.500 0.117 0.000 2.096 168 R HA -0.183 4.156 4.340 -0.000 0.000 0.235 168 R C 2.138 178.425 176.300 -0.021 0.000 1.127 168 R CA 1.670 57.792 56.100 0.036 0.000 0.968 168 R CB -0.408 29.863 30.300 -0.048 0.000 0.861 168 R HN 0.147 nan 8.270 nan 0.000 0.440 169 M N -1.154 118.300 119.600 -0.242 0.000 2.200 169 M HA -0.036 4.444 4.480 -0.000 0.000 0.265 169 M C 0.792 176.592 176.300 -0.834 0.000 1.066 169 M CA 1.519 56.395 55.300 -0.707 0.000 1.127 169 M CB 0.252 31.917 32.600 -1.559 0.000 1.379 169 M HN 0.115 nan 8.290 nan 0.000 0.420 170 F N -1.214 118.601 119.950 -0.224 0.000 2.831 170 F HA 0.262 4.790 4.527 0.001 0.000 0.334 170 F C 0.517 176.218 175.800 -0.165 0.000 1.071 170 F CA -0.573 57.234 58.000 -0.323 0.000 1.172 170 F CB 0.261 39.013 39.000 -0.413 0.000 1.054 170 F HN -0.316 nan 8.300 nan 0.000 0.572 171 K N 1.887 122.263 120.400 -0.041 0.000 2.350 171 K HA 0.022 4.342 4.320 -0.000 0.000 0.279 171 K C 0.484 177.083 176.600 -0.002 0.000 1.027 171 K CA 0.148 56.378 56.287 -0.096 0.000 0.969 171 K CB 0.781 33.167 32.500 -0.189 0.000 0.954 171 K HN 0.032 nan 8.250 nan 0.000 0.474 172 D N 2.296 122.705 120.400 0.014 0.000 2.116 172 D HA -0.196 4.444 4.640 -0.000 0.000 0.193 172 D C 1.557 177.865 176.300 0.014 0.000 0.998 172 D CA 1.837 55.858 54.000 0.035 0.000 0.836 172 D CB 0.093 40.905 40.800 0.020 0.000 0.951 172 D HN 0.659 nan 8.370 nan 0.000 0.449 173 A N 0.951 123.769 122.820 -0.004 0.000 2.015 173 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 173 A C 2.044 179.622 177.584 -0.010 0.000 1.163 173 A CA 1.119 53.150 52.037 -0.010 0.000 0.646 173 A CB -0.196 18.798 19.000 -0.009 0.000 0.806 173 A HN 0.058 nan 8.150 nan 0.000 0.448 174 E N 0.161 120.372 120.200 0.017 0.000 2.047 174 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 174 E C 2.216 178.842 176.600 0.043 0.000 0.987 174 E CA 0.858 57.290 56.400 0.053 0.000 0.799 174 E CB -0.349 29.403 29.700 0.086 0.000 0.752 174 E HN 0.579 nan 8.360 nan 0.000 0.449 175 R N 0.452 120.972 120.500 0.033 0.000 2.105 175 R HA -0.091 4.249 4.340 -0.000 0.000 0.239 175 R C 2.268 178.581 176.300 0.023 0.000 1.135 175 R CA 1.201 57.321 56.100 0.033 0.000 0.967 175 R CB -0.303 30.020 30.300 0.038 0.000 0.861 175 R HN 0.084 nan 8.270 nan 0.000 0.442 176 A N 0.853 123.677 122.820 0.008 0.000 1.969 176 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 176 A C 2.200 179.768 177.584 -0.027 0.000 1.169 176 A CA 1.468 53.501 52.037 -0.007 0.000 0.635 176 A CB -0.239 18.753 19.000 -0.013 0.000 0.810 176 A HN 0.375 nan 8.150 nan 0.000 0.445 177 A N -0.588 122.200 122.820 -0.054 0.000 2.132 177 A HA 0.100 4.420 4.320 -0.000 0.000 0.213 177 A C 0.577 178.139 177.584 -0.036 0.000 1.154 177 A CA 0.356 52.321 52.037 -0.120 0.000 0.753 177 A CB -0.018 18.784 19.000 -0.329 0.000 0.826 177 A HN 0.415 nan 8.150 nan 0.000 0.469 178 N N 0.396 119.119 118.700 0.038 0.000 2.918 178 N HA 0.196 4.936 4.740 -0.000 0.000 0.270 178 N C -2.431 173.128 175.510 0.081 0.000 1.536 178 N CA -1.330 51.779 53.050 0.098 0.000 0.877 178 N CB 1.042 39.628 38.487 0.165 0.000 1.190 178 N HN 0.183 nan 8.380 nan 0.000 0.492 179 P HA -0.178 nan 4.420 nan 0.000 0.218 179 P C 1.152 178.481 177.300 0.048 0.000 1.148 179 P CA 1.316 64.438 63.100 0.037 0.000 0.822 179 P CB 0.454 32.167 31.700 0.023 0.000 0.784 180 E N -0.422 119.820 120.200 0.070 0.000 2.418 180 E HA -0.175 4.174 4.350 -0.000 0.000 0.197 180 E C -0.212 176.478 176.600 0.150 0.000 1.026 180 E CA 0.450 56.901 56.400 0.085 0.000 0.862 180 E CB -0.629 29.116 29.700 0.075 0.000 0.799 180 E HN 0.302 nan 8.360 nan 0.000 0.518 181 Y N 2.000 122.301 120.300 0.001 0.000 2.681 181 Y HA 0.253 4.803 4.550 0.000 0.000 0.347 181 Y C -0.912 174.988 175.900 -0.001 0.000 1.029 181 Y CA -0.894 57.206 58.100 -0.001 0.000 1.279 181 Y CB 0.586 39.037 38.460 -0.016 0.000 1.096 181 Y HN -0.183 nan 8.280 nan 0.000 0.580 182 Q N 5.866 125.523 119.800 -0.239 0.000 2.509 182 Q HA 0.155 4.495 4.340 -0.000 0.000 0.236 182 Q C -0.914 174.880 176.000 -0.344 0.000 1.073 182 Q CA -0.647 55.024 55.803 -0.220 0.000 0.867 182 Q CB 1.114 29.794 28.738 -0.097 0.000 1.181 182 Q HN 0.689 nan 8.270 nan 0.000 0.526 183 F N 3.447 122.998 119.950 -0.666 0.000 2.578 183 F HA -0.024 4.502 4.527 -0.001 0.000 0.381 183 F C 1.012 176.624 175.800 -0.314 0.000 1.069 183 F CA 0.496 58.101 58.000 -0.659 0.000 1.231 183 F CB 0.529 39.048 39.000 -0.801 0.000 1.086 183 F HN 0.352 nan 8.300 nan 0.000 0.564 184 K N 3.696 123.599 120.400 -0.828 0.000 2.501 184 K HA 0.410 4.730 4.320 -0.000 0.000 0.204 184 K C 0.668 176.885 176.600 -0.638 0.000 1.067 184 K CA -0.116 55.854 56.287 -0.528 0.000 1.060 184 K CB 0.321 32.664 32.500 -0.261 0.000 0.873 184 K HN 0.643 nan 8.250 nan 0.000 0.540 185 G N 1.041 109.028 108.800 -1.356 0.000 2.504 185 G HA2 0.318 4.278 3.960 -0.000 0.000 0.257 185 G HA3 0.318 4.278 3.960 -0.000 0.000 0.257 185 G C -1.246 173.581 174.900 -0.121 0.000 1.451 185 G CA -0.563 44.130 45.100 -0.679 0.000 1.059 185 G HN 0.204 nan 8.290 nan 0.000 0.550 186 F N 0.975 121.013 119.950 0.146 0.000 2.507 186 F HA 0.608 5.135 4.527 0.000 0.000 0.325 186 F C 0.073 176.187 175.800 0.523 0.000 1.116 186 F CA -1.313 56.884 58.000 0.329 0.000 0.930 186 F CB 2.036 41.145 39.000 0.183 0.000 1.146 186 F HN 0.486 nan 8.300 nan 0.000 0.447 187 S N 4.993 120.594 115.700 -0.164 0.000 2.513 187 S HA 0.634 5.104 4.470 -0.000 0.000 0.299 187 S C -1.847 172.532 174.600 -0.367 0.000 1.087 187 S CA -0.607 57.555 58.200 -0.064 0.000 1.012 187 S CB 1.895 65.261 63.200 0.277 0.000 1.044 187 S HN 0.756 nan 8.310 nan 0.000 0.485 188 W N 4.074 125.183 121.300 -0.319 0.000 2.687 188 W HA 0.554 5.214 4.660 -0.001 0.000 0.328 188 W C -2.147 174.357 176.519 -0.025 0.000 1.012 188 W CA -1.794 55.388 57.345 -0.271 0.000 1.262 188 W CB 1.346 30.693 29.460 -0.188 0.000 1.331 188 W HN 0.721 nan 8.180 nan 0.000 0.433 189 L N 7.169 128.616 121.223 0.374 0.000 2.264 189 L HA 0.644 4.984 4.340 -0.000 0.000 0.289 189 L C -1.152 175.832 176.870 0.191 0.000 1.044 189 L CA -0.457 54.544 54.840 0.268 0.000 0.807 189 L CB 1.401 43.690 42.059 0.383 0.000 1.192 189 L HN 0.080 nan 8.230 nan 0.000 0.425 190 V N 6.418 126.383 119.914 0.084 0.000 2.357 190 V HA 0.411 4.531 4.120 -0.000 0.000 0.284 190 V C -0.709 175.553 176.094 0.280 0.000 1.018 190 V CA -0.437 61.932 62.300 0.115 0.000 0.841 190 V CB 0.979 32.779 31.823 -0.038 0.000 0.991 190 V HN 0.610 nan 8.190 nan 0.000 0.437 191 F N 4.040 124.092 119.950 0.169 0.000 2.460 191 F HA 0.817 5.345 4.527 0.001 0.000 0.341 191 F C 0.382 176.323 175.800 0.235 0.000 1.130 191 F CA -1.624 56.509 58.000 0.223 0.000 0.962 191 F CB 1.674 40.862 39.000 0.314 0.000 1.171 191 F HN 0.518 nan 8.300 nan 0.000 0.436 192 G N 5.751 114.733 108.800 0.303 0.000 2.384 192 G HA2 0.588 4.548 3.960 -0.000 0.000 0.316 192 G HA3 0.588 4.548 3.960 -0.000 0.000 0.316 192 G C -1.392 173.456 174.900 -0.087 0.000 1.160 192 G CA -0.499 44.656 45.100 0.090 0.000 0.936 192 G HN 0.897 nan 8.290 nan 0.000 0.455 193 V N 0.439 120.225 119.914 -0.215 0.000 3.159 193 V HA 0.734 4.854 4.120 -0.000 0.000 0.308 193 V C -2.160 173.861 176.094 -0.121 0.000 1.190 193 V CA -2.079 60.095 62.300 -0.211 0.000 1.037 193 V CB 2.295 33.861 31.823 -0.428 0.000 1.060 193 V HN 0.390 nan 8.190 nan 0.000 0.437 194 P HA 0.084 nan 4.420 nan 0.000 0.220 194 P C 0.558 177.805 177.300 -0.088 0.000 1.152 194 P CA 1.678 64.747 63.100 -0.052 0.000 0.812 194 P CB 0.155 31.850 31.700 -0.007 0.000 0.792 195 T N -6.121 108.366 114.554 -0.112 0.000 2.841 195 T HA 0.373 4.723 4.350 -0.000 0.000 0.296 195 T C 0.929 175.530 174.700 -0.165 0.000 1.166 195 T CA -0.354 61.677 62.100 -0.116 0.000 1.007 195 T CB 1.016 69.837 68.868 -0.078 0.000 1.253 195 T HN -0.317 nan 8.240 nan 0.000 0.511 196 T N 1.924 116.385 114.554 -0.155 0.000 2.708 196 T HA 0.055 4.405 4.350 -0.000 0.000 0.266 196 T C -1.045 173.565 174.700 -0.150 0.000 1.037 196 T CA 1.800 63.787 62.100 -0.188 0.000 1.146 196 T CB -1.367 67.418 68.868 -0.140 0.000 0.865 196 T HN 0.553 nan 8.240 nan 0.000 0.435 197 P HA -0.030 nan 4.420 nan 0.000 0.218 197 P C 0.654 177.903 177.300 -0.085 0.000 1.146 197 P CA 1.076 64.129 63.100 -0.078 0.000 0.813 197 P CB -0.225 31.441 31.700 -0.057 0.000 0.778 198 N N -1.215 117.421 118.700 -0.106 0.000 2.398 198 N HA 0.084 4.824 4.740 -0.000 0.000 0.188 198 N C 0.178 175.603 175.510 -0.142 0.000 1.122 198 N CA -0.074 52.914 53.050 -0.103 0.000 0.866 198 N CB -0.380 38.050 38.487 -0.096 0.000 0.970 198 N HN 0.137 nan 8.380 nan 0.000 0.462 199 I N 2.258 122.718 120.570 -0.183 0.000 2.460 199 I HA -0.020 4.150 4.170 -0.000 0.000 0.297 199 I C -0.160 175.999 176.117 0.071 0.000 1.139 199 I CA -0.053 61.145 61.300 -0.170 0.000 1.340 199 I CB -0.039 37.795 38.000 -0.276 0.000 1.444 199 I HN -0.011 nan 8.210 nan 0.000 0.557 200 L N 7.922 129.286 121.223 0.235 0.000 2.455 200 L HA 0.029 4.369 4.340 -0.000 0.000 0.272 200 L C 0.155 177.145 176.870 0.200 0.000 1.174 200 L CA -0.198 54.679 54.840 0.061 0.000 0.869 200 L CB -0.325 41.779 42.059 0.075 0.000 1.130 200 L HN 0.582 nan 8.230 nan 0.000 0.474 201 Y N 0.734 121.142 120.300 0.179 0.000 4.177 201 Y HA -0.332 4.218 4.550 0.000 0.000 0.227 201 Y C 1.683 177.740 175.900 0.263 0.000 1.154 201 Y CA 0.972 59.192 58.100 0.199 0.000 1.887 201 Y CB -1.896 36.679 38.460 0.190 0.000 1.594 201 Y HN 0.627 nan 8.280 nan 0.000 0.668 202 K N 0.647 121.227 120.400 0.300 0.000 2.044 202 K HA -0.284 4.036 4.320 -0.000 0.000 0.210 202 K C 1.597 178.360 176.600 0.271 0.000 1.049 202 K CA 2.302 58.765 56.287 0.293 0.000 0.927 202 K CB -0.008 32.577 32.500 0.142 0.000 0.713 202 K HN 0.459 nan 8.250 nan 0.000 0.443 203 E N 0.598 120.917 120.200 0.199 0.000 2.077 203 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 203 E C 1.872 178.562 176.600 0.150 0.000 0.989 203 E CA 1.646 58.135 56.400 0.149 0.000 0.800 203 E CB 0.031 29.793 29.700 0.104 0.000 0.746 203 E HN 0.408 nan 8.360 nan 0.000 0.452 204 E N -0.054 120.261 120.200 0.192 0.000 2.107 204 E HA -0.076 4.273 4.350 -0.000 0.000 0.191 204 E C 2.076 178.735 176.600 0.097 0.000 0.982 204 E CA 0.480 56.938 56.400 0.097 0.000 0.809 204 E CB -0.045 29.729 29.700 0.123 0.000 0.756 204 E HN 0.190 nan 8.360 nan 0.000 0.459 205 L N 0.970 122.367 121.223 0.290 0.000 2.046 205 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 205 L C 2.216 179.276 176.870 0.316 0.000 1.077 205 L CA 1.330 56.375 54.840 0.341 0.000 0.747 205 L CB -0.297 42.056 42.059 0.489 0.000 0.896 205 L HN 0.138 nan 8.230 nan 0.000 0.432 206 E N -0.298 120.058 120.200 0.260 0.000 2.208 206 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 206 E C 2.027 178.699 176.600 0.120 0.000 0.988 206 E CA 0.614 57.132 56.400 0.196 0.000 0.828 206 E CB 0.071 29.886 29.700 0.191 0.000 0.763 206 E HN 0.504 nan 8.360 nan 0.000 0.478 207 E N 0.707 120.955 120.200 0.080 0.000 2.077 207 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 207 E C 2.053 178.659 176.600 0.010 0.000 0.989 207 E CA 0.799 57.212 56.400 0.022 0.000 0.800 207 E CB -0.012 29.677 29.700 -0.018 0.000 0.746 207 E HN 0.260 nan 8.360 nan 0.000 0.452 208 I N 0.903 121.473 120.570 0.000 0.000 2.179 208 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 208 I C 2.775 178.940 176.117 0.081 0.000 1.088 208 I CA 1.190 62.463 61.300 -0.044 0.000 1.357 208 I CB -0.220 37.600 38.000 -0.300 0.000 1.051 208 I HN 0.148 nan 8.210 nan 0.000 0.409 209 Q N 0.403 120.355 119.800 0.253 0.000 2.124 209 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 209 Q C 2.265 178.307 176.000 0.070 0.000 0.977 209 Q CA 1.333 57.270 55.803 0.224 0.000 0.850 209 Q CB 0.121 28.919 28.738 0.100 0.000 0.901 209 Q HN 0.450 nan 8.270 nan 0.000 0.429 210 Q N 0.308 120.132 119.800 0.041 0.000 2.119 210 Q HA -0.138 4.202 4.340 -0.000 0.000 0.201 210 Q C 1.726 177.692 176.000 -0.056 0.000 0.972 210 Q CA 1.248 57.047 55.803 -0.006 0.000 0.847 210 Q CB -0.066 28.670 28.738 -0.003 0.000 0.903 210 Q HN 0.317 nan 8.270 nan 0.000 0.433 211 K N -0.697 119.650 120.400 -0.087 0.000 2.167 211 K HA -0.077 4.243 4.320 -0.000 0.000 0.203 211 K C -0.046 176.285 176.600 -0.447 0.000 1.052 211 K CA 0.680 56.805 56.287 -0.271 0.000 0.956 211 K CB 0.347 32.665 32.500 -0.303 0.000 0.735 211 K HN 0.051 nan 8.250 nan 0.000 0.451 212 Y N 0.340 120.599 120.300 -0.069 0.000 2.495 212 Y HA 0.253 4.803 4.550 0.000 0.000 0.362 212 Y C -2.072 173.818 175.900 -0.016 0.000 0.956 212 Y CA -2.181 55.886 58.100 -0.055 0.000 1.127 212 Y CB 1.393 39.731 38.460 -0.204 0.000 1.173 212 Y HN 0.121 nan 8.280 nan 0.000 0.639 213 P HA -0.109 nan 4.420 nan 0.000 0.223 213 P C 0.457 177.806 177.300 0.081 0.000 1.151 213 P CA 1.466 64.595 63.100 0.048 0.000 0.787 213 P CB 0.612 32.311 31.700 -0.002 0.000 0.788 214 D N -0.679 119.794 120.400 0.120 0.000 2.348 214 D HA 0.011 4.651 4.640 -0.000 0.000 0.211 214 D C 0.938 177.407 176.300 0.283 0.000 0.998 214 D CA 0.584 54.662 54.000 0.129 0.000 0.873 214 D CB -0.214 40.633 40.800 0.079 0.000 0.925 214 D HN 0.314 nan 8.370 nan 0.000 0.524 215 N N -0.879 118.045 118.700 0.373 0.000 2.181 215 N HA 0.087 4.827 4.740 -0.000 0.000 0.207 215 N C -0.610 175.213 175.510 0.523 0.000 1.182 215 N CA -0.173 53.192 53.050 0.525 0.000 0.893 215 N CB 1.026 39.846 38.487 0.554 0.000 1.032 215 N HN -0.069 nan 8.380 nan 0.000 0.513 216 F N 1.408 121.412 119.950 0.089 0.000 2.585 216 F HA 0.472 5.000 4.527 0.001 0.000 0.319 216 F C -1.095 174.662 175.800 -0.072 0.000 1.165 216 F CA -1.231 56.698 58.000 -0.117 0.000 0.949 216 F CB 1.228 39.991 39.000 -0.394 0.000 1.218 216 F HN -0.302 nan 8.300 nan 0.000 0.453 217 R N 5.792 125.863 120.500 -0.715 0.000 2.514 217 R HA 0.771 5.111 4.340 -0.000 0.000 0.301 217 R C -2.166 173.564 176.300 -0.950 0.000 0.962 217 R CA -0.889 54.771 56.100 -0.734 0.000 0.882 217 R CB 1.620 31.495 30.300 -0.708 0.000 1.143 217 R HN 0.712 nan 8.270 nan 0.000 0.452 218 L N 3.131 123.927 121.223 -0.713 0.000 2.349 218 L HA 0.496 4.836 4.340 -0.000 0.000 0.278 218 L C -1.407 175.276 176.870 -0.312 0.000 0.996 218 L CA 0.132 54.660 54.840 -0.519 0.000 0.825 218 L CB 2.246 44.007 42.059 -0.496 0.000 1.243 218 L HN 0.656 nan 8.230 nan 0.000 0.412 219 T N 4.582 119.067 114.554 -0.115 0.000 2.812 219 T HA 0.551 4.901 4.350 -0.000 0.000 0.282 219 T C -1.154 173.543 174.700 -0.006 0.000 0.990 219 T CA -0.177 61.919 62.100 -0.008 0.000 0.960 219 T CB 0.697 69.725 68.868 0.268 0.000 0.948 219 T HN 0.237 nan 8.240 nan 0.000 0.438 220 Y N 1.128 121.524 120.300 0.160 0.000 2.420 220 Y HA 0.665 5.214 4.550 -0.000 0.000 0.334 220 Y C 0.281 176.229 175.900 0.079 0.000 1.094 220 Y CA -1.666 56.500 58.100 0.111 0.000 1.126 220 Y CB 1.448 39.943 38.460 0.057 0.000 1.217 220 Y HN 0.737 nan 8.280 nan 0.000 0.462 221 A N 4.148 127.100 122.820 0.219 0.000 2.363 221 A HA 0.706 5.026 4.320 -0.000 0.000 0.296 221 A C -1.051 176.532 177.584 -0.002 0.000 1.237 221 A CA -0.523 51.574 52.037 0.099 0.000 0.773 221 A CB -0.367 18.697 19.000 0.107 0.000 1.153 221 A HN 0.719 nan 8.150 nan 0.000 0.473 222 I N 3.243 123.786 120.570 -0.044 0.000 2.371 222 I HA 0.137 4.307 4.170 -0.000 0.000 0.282 222 I C 1.519 177.548 176.117 -0.146 0.000 1.031 222 I CA -0.330 60.905 61.300 -0.108 0.000 1.180 222 I CB 1.742 39.677 38.000 -0.109 0.000 1.336 222 I HN 0.753 nan 8.210 nan 0.000 0.467 223 S N 5.361 120.940 115.700 -0.201 0.000 2.383 223 S HA -0.081 4.389 4.470 -0.000 0.000 0.227 223 S C 1.737 176.219 174.600 -0.197 0.000 1.026 223 S CA 0.654 58.654 58.200 -0.333 0.000 0.981 223 S CB -0.027 62.906 63.200 -0.445 0.000 0.818 223 S HN 0.562 nan 8.310 nan 0.000 0.472 224 R N 1.154 121.584 120.500 -0.117 0.000 2.310 224 R HA 0.296 4.636 4.340 -0.000 0.000 0.202 224 R C 0.898 177.159 176.300 -0.065 0.000 0.933 224 R CA 0.515 56.571 56.100 -0.073 0.000 1.054 224 R CB -0.355 29.917 30.300 -0.048 0.000 0.985 224 R HN 0.694 nan 8.270 nan 0.000 0.489 225 E N -0.381 119.774 120.200 -0.075 0.000 2.572 225 E HA 0.123 4.473 4.350 -0.000 0.000 0.220 225 E C -0.240 176.332 176.600 -0.047 0.000 0.945 225 E CA 0.059 56.426 56.400 -0.055 0.000 1.070 225 E CB 0.923 30.589 29.700 -0.055 0.000 1.090 225 E HN 0.164 nan 8.360 nan 0.000 0.506 226 Q N 0.489 120.249 119.800 -0.065 0.000 2.421 226 Q HA 0.462 4.802 4.340 -0.000 0.000 0.280 226 Q C -1.090 174.866 176.000 -0.073 0.000 1.085 226 Q CA -0.688 55.084 55.803 -0.051 0.000 0.807 226 Q CB 2.788 31.505 28.738 -0.034 0.000 1.405 226 Q HN -0.163 nan 8.270 nan 0.000 0.419 227 K N 1.559 121.931 120.400 -0.047 0.000 2.371 227 K HA 0.334 4.654 4.320 -0.000 0.000 0.251 227 K C -0.747 175.837 176.600 -0.027 0.000 0.934 227 K CA -0.926 55.334 56.287 -0.046 0.000 0.798 227 K CB 1.516 33.998 32.500 -0.029 0.000 1.204 227 K HN 0.662 nan 8.250 nan 0.000 0.427 228 N N 1.196 119.883 118.700 -0.023 0.000 2.317 228 N HA 0.091 4.831 4.740 -0.000 0.000 0.245 228 N C -2.101 173.409 175.510 0.000 0.000 1.294 228 N CA -1.138 51.909 53.050 -0.004 0.000 0.924 228 N CB -0.143 38.351 38.487 0.012 0.000 1.186 228 N HN 0.157 nan 8.380 nan 0.000 0.495 229 P HA -0.104 nan 4.420 nan 0.000 0.221 229 P C 0.427 177.730 177.300 0.005 0.000 1.145 229 P CA 1.321 64.421 63.100 0.001 0.000 0.795 229 P CB 0.133 31.831 31.700 -0.003 0.000 0.775 230 Q N -1.902 117.904 119.800 0.010 0.000 2.403 230 Q HA 0.280 4.620 4.340 -0.000 0.000 0.203 230 Q C 1.554 177.562 176.000 0.014 0.000 0.932 230 Q CA 0.893 56.704 55.803 0.013 0.000 0.945 230 Q CB -0.454 28.296 28.738 0.020 0.000 1.045 230 Q HN 0.231 nan 8.270 nan 0.000 0.511 231 G N -1.005 107.801 108.800 0.010 0.000 2.213 231 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.236 231 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.236 231 G C 0.486 175.392 174.900 0.009 0.000 0.991 231 G CA -0.362 44.743 45.100 0.008 0.000 0.629 231 G HN 0.605 nan 8.290 nan 0.000 0.517 232 G N -0.210 108.602 108.800 0.020 0.000 2.599 232 G HA2 0.535 4.495 3.960 -0.000 0.000 0.264 232 G HA3 0.535 4.495 3.960 -0.000 0.000 0.264 232 G C 0.338 175.231 174.900 -0.011 0.000 1.200 232 G CA -0.401 44.718 45.100 0.033 0.000 0.896 232 G HN 0.554 nan 8.290 nan 0.000 0.536 233 R N -0.720 119.757 120.500 -0.039 0.000 2.679 233 R HA 0.123 4.463 4.340 -0.000 0.000 0.268 233 R C 0.271 176.344 176.300 -0.379 0.000 1.044 233 R CA -0.332 55.637 56.100 -0.218 0.000 1.105 233 R CB 0.448 30.566 30.300 -0.302 0.000 0.989 233 R HN 0.435 nan 8.270 nan 0.000 0.447 234 M N 3.227 122.597 119.600 -0.384 0.000 2.143 234 M HA 0.161 4.641 4.480 -0.000 0.000 0.348 234 M C -1.570 174.449 176.300 -0.468 0.000 1.375 234 M CA 0.485 55.616 55.300 -0.281 0.000 1.124 234 M CB 0.208 32.728 32.600 -0.133 0.000 1.669 234 M HN 0.347 nan 8.290 nan 0.000 0.469 235 Y N 3.375 123.698 120.300 0.038 0.000 2.621 235 Y HA 0.392 4.942 4.550 -0.000 0.000 0.334 235 Y C 1.021 176.958 175.900 0.060 0.000 1.074 235 Y CA -0.844 57.283 58.100 0.045 0.000 1.149 235 Y CB 0.758 39.243 38.460 0.041 0.000 1.302 235 Y HN 0.708 nan 8.280 nan 0.000 0.501 236 I N 0.453 121.178 120.570 0.259 0.000 2.264 236 I HA -0.361 3.809 4.170 -0.000 0.000 0.248 236 I C 1.446 177.649 176.117 0.144 0.000 1.111 236 I CA 1.813 63.221 61.300 0.181 0.000 1.382 236 I CB 0.071 38.178 38.000 0.179 0.000 1.060 236 I HN 0.784 nan 8.210 nan 0.000 0.418 237 Q N 0.903 120.793 119.800 0.151 0.000 2.135 237 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 237 Q C 1.821 177.876 176.000 0.090 0.000 0.981 237 Q CA 2.031 57.899 55.803 0.108 0.000 0.856 237 Q CB -0.349 28.448 28.738 0.098 0.000 0.902 237 Q HN 0.581 nan 8.270 nan 0.000 0.425 238 D N -0.284 120.184 120.400 0.112 0.000 2.117 238 D HA -0.110 4.529 4.640 -0.000 0.000 0.198 238 D C 1.770 178.100 176.300 0.050 0.000 0.982 238 D CA 0.752 54.796 54.000 0.073 0.000 0.828 238 D CB 0.029 40.874 40.800 0.074 0.000 0.967 238 D HN 0.127 nan 8.370 nan 0.000 0.464 239 R N 0.738 121.288 120.500 0.083 0.000 2.115 239 R HA -0.026 4.314 4.340 -0.000 0.000 0.230 239 R C 2.425 178.790 176.300 0.108 0.000 1.111 239 R CA 0.260 56.430 56.100 0.116 0.000 0.976 239 R CB -0.882 29.526 30.300 0.180 0.000 0.870 239 R HN 0.165 nan 8.270 nan 0.000 0.445 240 V N 1.143 121.093 119.914 0.060 0.000 2.358 240 V HA -0.173 3.947 4.120 -0.000 0.000 0.246 240 V C 2.523 178.621 176.094 0.006 0.000 1.047 240 V CA 1.745 64.056 62.300 0.018 0.000 1.035 240 V CB -0.796 31.034 31.823 0.012 0.000 0.658 240 V HN 0.279 nan 8.190 nan 0.000 0.452 241 A N -0.310 122.509 122.820 -0.001 0.000 1.902 241 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 241 A C 2.286 179.841 177.584 -0.049 0.000 1.181 241 A CA 1.985 54.008 52.037 -0.022 0.000 0.623 241 A CB -0.536 18.456 19.000 -0.012 0.000 0.818 241 A HN 0.618 nan 8.150 nan 0.000 0.443 242 E N -0.987 119.156 120.200 -0.096 0.000 2.118 242 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 242 E C 0.638 177.039 176.600 -0.332 0.000 0.992 242 E CA 1.176 57.432 56.400 -0.241 0.000 0.804 242 E CB -0.101 29.388 29.700 -0.352 0.000 0.741 242 E HN 0.760 nan 8.360 nan 0.000 0.458 243 H N -1.370 117.747 119.070 0.079 0.000 2.469 243 H HA 0.314 4.870 4.556 -0.000 0.000 0.286 243 H C 1.105 176.481 175.328 0.080 0.000 1.106 243 H CA 0.439 56.568 56.048 0.136 0.000 1.055 243 H CB 0.795 30.691 29.762 0.223 0.000 1.618 243 H HN 0.206 nan 8.280 nan 0.000 0.559 244 A N 0.883 123.758 122.820 0.091 0.000 1.877 244 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 244 A C 1.943 179.588 177.584 0.101 0.000 1.186 244 A CA 1.712 53.773 52.037 0.041 0.000 0.620 244 A CB -0.028 18.954 19.000 -0.030 0.000 0.822 244 A HN 0.204 nan 8.150 nan 0.000 0.443 245 D N -0.312 120.162 120.400 0.124 0.000 2.117 245 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 245 D C 1.944 178.377 176.300 0.222 0.000 0.987 245 D CA 1.532 55.636 54.000 0.174 0.000 0.829 245 D CB -0.440 40.439 40.800 0.131 0.000 0.961 245 D HN 0.662 nan 8.370 nan 0.000 0.460 246 E N 0.226 120.571 120.200 0.241 0.000 2.077 246 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 246 E C 2.375 179.160 176.600 0.307 0.000 0.989 246 E CA 0.474 57.046 56.400 0.287 0.000 0.800 246 E CB -0.074 29.884 29.700 0.431 0.000 0.746 246 E HN 0.238 nan 8.360 nan 0.000 0.452 247 L N 0.328 121.711 121.223 0.266 0.000 2.056 247 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 247 L C 2.453 179.438 176.870 0.191 0.000 1.078 247 L CA 0.976 55.926 54.840 0.183 0.000 0.749 247 L CB -0.463 41.608 42.059 0.020 0.000 0.901 247 L HN 0.425 nan 8.230 nan 0.000 0.433 248 W N 1.229 122.510 121.300 -0.031 0.000 2.358 248 W HA -0.235 4.425 4.660 -0.000 0.000 0.303 248 W C 2.220 178.732 176.519 -0.011 0.000 1.208 248 W CA 1.366 58.654 57.345 -0.095 0.000 1.274 248 W CB -0.091 29.274 29.460 -0.158 0.000 1.138 248 W HN 0.253 nan 8.180 nan 0.000 0.515 249 Q N 0.651 120.364 119.800 -0.145 0.000 2.096 249 Q HA -0.234 4.106 4.340 -0.000 0.000 0.204 249 Q C 2.439 178.346 176.000 -0.155 0.000 0.982 249 Q CA 2.230 57.894 55.803 -0.233 0.000 0.850 249 Q CB -0.587 28.129 28.738 -0.037 0.000 0.901 249 Q HN 0.377 nan 8.270 nan 0.000 0.422 250 L N 0.031 121.265 121.223 0.019 0.000 2.093 250 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 250 L C 2.250 179.167 176.870 0.078 0.000 1.085 250 L CA 0.888 55.795 54.840 0.112 0.000 0.755 250 L CB -0.339 41.894 42.059 0.289 0.000 0.904 250 L HN 0.263 nan 8.230 nan 0.000 0.435 251 I N -0.241 120.355 120.570 0.043 0.000 2.454 251 I HA -0.265 3.904 4.170 -0.000 0.000 0.254 251 I C 2.342 178.458 176.117 -0.002 0.000 1.156 251 I CA 1.201 62.571 61.300 0.116 0.000 1.433 251 I CB -0.199 37.957 38.000 0.260 0.000 1.082 251 I HN 0.199 nan 8.210 nan 0.000 0.432 252 K N 0.318 120.526 120.400 -0.320 0.000 2.283 252 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 252 K C 0.877 177.451 176.600 -0.044 0.000 1.048 252 K CA 0.206 56.317 56.287 -0.294 0.000 0.948 252 K CB -0.292 31.870 32.500 -0.563 0.000 0.742 252 K HN 0.216 nan 8.250 nan 0.000 0.458 253 N N 2.306 121.000 118.700 -0.010 0.000 2.468 253 N HA -0.083 4.657 4.740 -0.000 0.000 0.265 253 N C 0.887 176.442 175.510 0.075 0.000 1.199 253 N CA 0.312 53.388 53.050 0.042 0.000 0.928 253 N CB 1.080 39.609 38.487 0.070 0.000 1.059 253 N HN 0.202 nan 8.380 nan 0.000 0.467 254 Q N 2.857 122.695 119.800 0.063 0.000 2.297 254 Q HA -0.114 4.226 4.340 -0.000 0.000 0.208 254 Q C 0.321 176.364 176.000 0.072 0.000 0.981 254 Q CA 1.289 57.125 55.803 0.055 0.000 0.876 254 Q CB 0.027 28.791 28.738 0.044 0.000 0.921 254 Q HN 0.492 nan 8.270 nan 0.000 0.446 255 K N 0.620 121.088 120.400 0.113 0.000 2.358 255 K HA 0.157 4.476 4.320 -0.000 0.000 0.197 255 K C -0.234 176.534 176.600 0.280 0.000 1.025 255 K CA 0.074 56.472 56.287 0.186 0.000 1.104 255 K CB 0.833 33.432 32.500 0.165 0.000 0.855 255 K HN 0.090 nan 8.250 nan 0.000 0.531 256 T N 1.299 115.979 114.554 0.211 0.000 2.817 256 T HA 0.186 4.536 4.350 -0.000 0.000 0.293 256 T C -0.647 174.179 174.700 0.210 0.000 0.964 256 T CA -0.120 62.144 62.100 0.273 0.000 1.085 256 T CB 0.544 69.554 68.868 0.236 0.000 0.921 256 T HN 0.105 nan 8.240 nan 0.000 0.502 257 H N 0.789 120.000 119.070 0.236 0.000 2.524 257 H HA 0.549 5.105 4.556 0.000 0.000 0.353 257 H C -0.027 175.395 175.328 0.157 0.000 1.136 257 H CA -0.363 55.805 56.048 0.201 0.000 1.193 257 H CB 1.462 31.367 29.762 0.238 0.000 1.558 257 H HN 0.467 nan 8.280 nan 0.000 0.515 258 T N 2.821 117.426 114.554 0.084 0.000 2.829 258 T HA 0.418 4.768 4.350 -0.000 0.000 0.280 258 T C -1.124 173.321 174.700 -0.425 0.000 0.999 258 T CA -0.670 61.385 62.100 -0.076 0.000 0.983 258 T CB 0.544 69.323 68.868 -0.148 0.000 0.968 258 T HN 0.342 nan 8.240 nan 0.000 0.446 259 Y N 2.348 122.570 120.300 -0.130 0.000 2.361 259 Y HA 0.578 5.127 4.550 -0.001 0.000 0.337 259 Y C -0.292 175.530 175.900 -0.131 0.000 0.965 259 Y CA -1.386 56.655 58.100 -0.099 0.000 1.091 259 Y CB 1.243 39.707 38.460 0.007 0.000 1.182 259 Y HN 0.366 nan 8.280 nan 0.000 0.450 260 I N 3.330 123.873 120.570 -0.045 0.000 2.418 260 I HA 0.394 4.564 4.170 -0.000 0.000 0.287 260 I C -0.587 175.560 176.117 0.050 0.000 1.008 260 I CA -0.844 60.443 61.300 -0.022 0.000 1.104 260 I CB 1.164 39.116 38.000 -0.080 0.000 1.264 260 I HN 0.670 nan 8.210 nan 0.000 0.438 261 C N 4.546 123.888 119.300 0.070 0.000 2.782 261 C HA 0.940 5.400 4.460 -0.000 0.000 0.328 261 C C 0.287 175.323 174.990 0.077 0.000 1.145 261 C CA 0.777 59.835 59.018 0.067 0.000 1.358 261 C CB 0.810 28.582 27.740 0.052 0.000 1.841 261 C HN 1.151 nan 8.230 nan 0.000 0.477 262 G N 5.213 114.056 108.800 0.072 0.000 2.291 262 G HA2 0.234 4.194 3.960 -0.000 0.000 0.249 262 G HA3 0.234 4.194 3.960 -0.000 0.000 0.249 262 G C -3.343 171.596 174.900 0.065 0.000 1.340 262 G CA -0.385 44.766 45.100 0.084 0.000 1.017 262 G HN 0.609 nan 8.290 nan 0.000 0.470 263 P HA 0.431 nan 4.420 nan 0.000 0.276 263 P C -0.367 176.956 177.300 0.038 0.000 1.230 263 P CA -0.207 62.918 63.100 0.041 0.000 0.776 263 P CB 1.097 32.816 31.700 0.033 0.000 0.888 264 R N 2.204 122.720 120.500 0.027 0.000 2.484 264 R HA 0.341 4.681 4.340 -0.000 0.000 0.293 264 R C 1.422 177.735 176.300 0.022 0.000 1.023 264 R CA 1.790 57.907 56.100 0.029 0.000 1.037 264 R CB -1.063 29.248 30.300 0.019 0.000 0.951 264 R HN 0.855 nan 8.270 nan 0.000 0.418 265 G N 3.795 112.614 108.800 0.033 0.000 2.284 265 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.201 265 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.201 265 G C 0.798 175.716 174.900 0.030 0.000 0.998 265 G CA 0.330 45.444 45.100 0.022 0.000 0.651 265 G HN 0.646 nan 8.290 nan 0.000 0.489 266 M N 0.155 119.782 119.600 0.045 0.000 2.374 266 M HA 0.297 4.776 4.480 -0.000 0.000 0.264 266 M C 1.765 178.123 176.300 0.097 0.000 1.067 266 M CA 2.283 57.621 55.300 0.063 0.000 1.103 266 M CB -0.537 32.110 32.600 0.078 0.000 1.402 266 M HN 0.284 nan 8.290 nan 0.000 0.444 267 E N 1.275 121.544 120.200 0.115 0.000 2.150 267 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 267 E C 1.952 178.648 176.600 0.161 0.000 0.985 267 E CA 1.403 57.906 56.400 0.171 0.000 0.814 267 E CB -0.181 29.630 29.700 0.185 0.000 0.752 267 E HN 0.721 nan 8.360 nan 0.000 0.466 268 E N 0.547 120.811 120.200 0.107 0.000 2.038 268 E HA -0.178 4.172 4.350 -0.000 0.000 0.195 268 E C 2.161 178.812 176.600 0.084 0.000 1.000 268 E CA 1.407 57.858 56.400 0.086 0.000 0.803 268 E CB -0.192 29.539 29.700 0.052 0.000 0.750 268 E HN 0.265 nan 8.360 nan 0.000 0.448 269 G N 0.620 109.463 108.800 0.072 0.000 2.421 269 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 269 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 269 G C 1.562 176.505 174.900 0.072 0.000 1.143 269 G CA 0.569 45.706 45.100 0.061 0.000 0.784 269 G HN 0.238 nan 8.290 nan 0.000 0.541 270 I N 0.955 121.590 120.570 0.109 0.000 2.202 270 I HA -0.117 4.053 4.170 -0.000 0.000 0.242 270 I C 2.194 178.383 176.117 0.120 0.000 1.091 270 I CA 1.099 62.476 61.300 0.128 0.000 1.368 270 I CB -0.102 38.022 38.000 0.207 0.000 1.058 270 I HN 0.025 nan 8.210 nan 0.000 0.410 271 D N 1.027 121.545 120.400 0.197 0.000 2.144 271 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 271 D C 2.254 178.611 176.300 0.095 0.000 0.978 271 D CA 1.481 55.633 54.000 0.254 0.000 0.833 271 D CB -0.137 40.850 40.800 0.311 0.000 0.961 271 D HN 0.340 nan 8.370 nan 0.000 0.470 272 A N 1.151 124.005 122.820 0.058 0.000 1.902 272 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 272 A C 2.329 179.881 177.584 -0.054 0.000 1.181 272 A CA 2.209 54.253 52.037 0.011 0.000 0.623 272 A CB -0.668 18.343 19.000 0.017 0.000 0.818 272 A HN 0.238 nan 8.150 nan 0.000 0.443 273 A N -0.260 122.522 122.820 -0.064 0.000 1.877 273 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 273 A C 2.144 179.601 177.584 -0.212 0.000 1.186 273 A CA 1.488 53.465 52.037 -0.100 0.000 0.620 273 A CB -0.615 18.348 19.000 -0.060 0.000 0.822 273 A HN 0.465 nan 8.150 nan 0.000 0.443 274 L N -0.698 120.313 121.223 -0.353 0.000 2.201 274 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 274 L C 2.828 179.253 176.870 -0.742 0.000 1.105 274 L CA 1.231 55.651 54.840 -0.700 0.000 0.775 274 L CB -0.365 40.916 42.059 -1.297 0.000 0.913 274 L HN 0.490 nan 8.230 nan 0.000 0.440 275 S N -0.075 115.368 115.700 -0.428 0.000 2.368 275 S HA -0.137 4.333 4.470 -0.000 0.000 0.224 275 S C 2.154 176.617 174.600 -0.228 0.000 1.029 275 S CA 1.202 59.288 58.200 -0.189 0.000 0.988 275 S CB -0.004 63.200 63.200 0.007 0.000 0.838 275 S HN 0.439 nan 8.310 nan 0.000 0.462 276 A N 1.218 123.920 122.820 -0.198 0.000 1.930 276 A HA 0.232 4.552 4.320 -0.000 0.000 0.217 276 A C 2.415 179.869 177.584 -0.217 0.000 1.175 276 A CA 1.760 53.700 52.037 -0.162 0.000 0.627 276 A CB -1.263 17.672 19.000 -0.108 0.000 0.815 276 A HN 0.699 nan 8.150 nan 0.000 0.443 277 A N -0.064 122.580 122.820 -0.294 0.000 1.877 277 A HA 0.175 4.495 4.320 -0.000 0.000 0.216 277 A C 2.507 179.741 177.584 -0.583 0.000 1.186 277 A CA 2.082 53.926 52.037 -0.321 0.000 0.620 277 A CB -1.048 17.799 19.000 -0.256 0.000 0.822 277 A HN 1.054 nan 8.150 nan 0.000 0.443 278 A N -0.312 121.909 122.820 -0.998 0.000 1.969 278 A HA 0.232 4.552 4.320 -0.000 0.000 0.218 278 A C 2.417 179.678 177.584 -0.539 0.000 1.169 278 A CA 1.791 53.019 52.037 -1.348 0.000 0.635 278 A CB -0.868 17.205 19.000 -1.544 0.000 0.810 278 A HN 1.061 nan 8.150 nan 0.000 0.445 279 A N 0.001 122.614 122.820 -0.344 0.000 2.019 279 A HA -0.137 4.183 4.320 -0.000 0.000 0.219 279 A C 2.002 179.519 177.584 -0.111 0.000 1.164 279 A CA 1.646 53.580 52.037 -0.172 0.000 0.644 279 A CB -0.391 18.533 19.000 -0.126 0.000 0.805 279 A HN 0.557 nan 8.150 nan 0.000 0.449 280 K N -0.180 120.150 120.400 -0.118 0.000 2.280 280 K HA -0.104 4.216 4.320 -0.000 0.000 0.202 280 K C 0.711 177.311 176.600 -0.001 0.000 1.047 280 K CA 1.342 57.601 56.287 -0.046 0.000 0.942 280 K CB -0.034 32.448 32.500 -0.031 0.000 0.739 280 K HN 0.616 nan 8.250 nan 0.000 0.457 281 E N -0.279 119.927 120.200 0.011 0.000 2.496 281 E HA 0.105 4.455 4.350 -0.000 0.000 0.200 281 E C 0.189 176.825 176.600 0.060 0.000 1.016 281 E CA -0.042 56.405 56.400 0.078 0.000 0.962 281 E CB 0.929 30.749 29.700 0.200 0.000 1.071 281 E HN 0.368 nan 8.360 nan 0.000 0.457 282 G N 1.286 110.094 108.800 0.013 0.000 2.198 282 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.260 282 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.260 282 G C 0.119 175.034 174.900 0.025 0.000 1.025 282 G CA 0.205 45.315 45.100 0.016 0.000 0.769 282 G HN 0.197 nan 8.290 nan 0.000 0.507 283 V N 0.384 120.293 119.914 -0.008 0.000 2.513 283 V HA 0.605 4.725 4.120 -0.000 0.000 0.299 283 V C 0.641 176.704 176.094 -0.052 0.000 1.035 283 V CA -0.289 62.015 62.300 0.007 0.000 0.889 283 V CB 1.994 33.836 31.823 0.031 0.000 0.988 283 V HN 0.282 nan 8.190 nan 0.000 0.440 284 T N 5.059 119.618 114.554 0.009 0.000 2.747 284 T HA 0.054 4.404 4.350 -0.000 0.000 0.301 284 T C 0.771 175.493 174.700 0.037 0.000 0.952 284 T CA -0.089 62.012 62.100 0.002 0.000 0.983 284 T CB 0.257 69.123 68.868 -0.004 0.000 0.930 284 T HN 0.894 nan 8.240 nan 0.000 0.494 285 W N 3.927 125.109 121.300 -0.196 0.000 2.338 285 W HA -0.255 4.405 4.660 -0.000 0.000 0.304 285 W C 1.969 178.418 176.519 -0.117 0.000 1.212 285 W CA 1.577 58.797 57.345 -0.207 0.000 1.264 285 W CB -0.269 29.016 29.460 -0.292 0.000 1.142 285 W HN 0.767 nan 8.180 nan 0.000 0.512 286 S N 0.434 115.959 115.700 -0.291 0.000 2.383 286 S HA -0.248 4.222 4.470 -0.000 0.000 0.229 286 S C 1.326 175.701 174.600 -0.375 0.000 1.030 286 S CA 1.794 59.749 58.200 -0.408 0.000 1.002 286 S CB -0.804 62.284 63.200 -0.187 0.000 0.829 286 S HN 0.222 nan 8.310 nan 0.000 0.467 287 D N 0.153 120.422 120.400 -0.219 0.000 2.123 287 D HA -0.011 4.629 4.640 -0.000 0.000 0.200 287 D C 1.689 177.884 176.300 -0.175 0.000 0.976 287 D CA 1.083 54.987 54.000 -0.161 0.000 0.831 287 D CB -0.577 40.183 40.800 -0.067 0.000 0.974 287 D HN 0.542 nan 8.370 nan 0.000 0.469 288 Y N 1.641 121.793 120.300 -0.247 0.000 2.181 288 Y HA -0.241 4.309 4.550 -0.000 0.000 0.288 288 Y C 2.570 178.212 175.900 -0.430 0.000 1.146 288 Y CA 1.865 59.857 58.100 -0.181 0.000 1.164 288 Y CB 0.017 38.531 38.460 0.089 0.000 0.982 288 Y HN -0.061 nan 8.280 nan 0.000 0.515 289 Q N 0.280 119.631 119.800 -0.748 0.000 2.084 289 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 289 Q C 2.094 177.707 176.000 -0.645 0.000 0.978 289 Q CA 1.847 56.976 55.803 -1.124 0.000 0.844 289 Q CB -0.076 27.593 28.738 -1.782 0.000 0.898 289 Q HN 0.439 nan 8.270 nan 0.000 0.426 290 K N 0.159 120.277 120.400 -0.470 0.000 2.057 290 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 290 K C 1.695 178.146 176.600 -0.249 0.000 1.049 290 K CA 1.515 57.623 56.287 -0.299 0.000 0.931 290 K CB 0.028 32.393 32.500 -0.225 0.000 0.714 290 K HN 0.290 nan 8.250 nan 0.000 0.440 291 D N 0.896 121.128 120.400 -0.280 0.000 2.144 291 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 291 D C 1.939 178.091 176.300 -0.247 0.000 0.978 291 D CA 0.914 54.758 54.000 -0.259 0.000 0.833 291 D CB -0.109 40.497 40.800 -0.324 0.000 0.961 291 D HN 0.137 nan 8.370 nan 0.000 0.470 292 L N 0.574 121.629 121.223 -0.280 0.000 2.046 292 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 292 L C 2.500 179.308 176.870 -0.102 0.000 1.077 292 L CA 1.075 55.817 54.840 -0.163 0.000 0.747 292 L CB -0.304 41.718 42.059 -0.061 0.000 0.896 292 L HN -0.020 nan 8.230 nan 0.000 0.432 293 K N 0.619 120.955 120.400 -0.106 0.000 2.057 293 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 293 K C 2.222 178.773 176.600 -0.081 0.000 1.049 293 K CA 1.451 57.706 56.287 -0.053 0.000 0.931 293 K CB 0.046 32.520 32.500 -0.043 0.000 0.714 293 K HN 0.074 nan 8.250 nan 0.000 0.440 294 K N -0.255 120.086 120.400 -0.098 0.000 2.097 294 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 294 K C 1.633 178.189 176.600 -0.072 0.000 1.049 294 K CA 1.239 57.477 56.287 -0.081 0.000 0.933 294 K CB -0.050 32.395 32.500 -0.092 0.000 0.717 294 K HN 0.232 nan 8.250 nan 0.000 0.442 295 A N -0.177 122.589 122.820 -0.090 0.000 2.238 295 A HA 0.190 4.510 4.320 -0.000 0.000 0.208 295 A C 1.100 178.645 177.584 -0.064 0.000 1.177 295 A CA 0.774 52.766 52.037 -0.075 0.000 0.804 295 A CB -0.200 18.743 19.000 -0.095 0.000 0.823 295 A HN 0.470 nan 8.150 nan 0.000 0.482 296 G N -0.567 108.177 108.800 -0.093 0.000 2.149 296 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.235 296 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.235 296 G C 0.590 175.363 174.900 -0.211 0.000 1.018 296 G CA 0.401 45.438 45.100 -0.106 0.000 0.728 296 G HN 0.536 nan 8.290 nan 0.000 0.508 297 R N -1.295 119.023 120.500 -0.304 0.000 2.535 297 R HA 0.178 4.518 4.340 -0.000 0.000 0.323 297 R C -0.014 176.158 176.300 -0.213 0.000 0.979 297 R CA -0.345 55.532 56.100 -0.372 0.000 1.120 297 R CB 0.760 30.825 30.300 -0.392 0.000 1.306 297 R HN 0.429 nan 8.270 nan 0.000 0.540 298 W N 1.898 122.887 121.300 -0.519 0.000 2.463 298 W HA 0.304 4.964 4.660 0.000 0.000 0.316 298 W C -1.584 174.686 176.519 -0.415 0.000 1.004 298 W CA -0.557 56.602 57.345 -0.310 0.000 1.309 298 W CB 0.811 30.187 29.460 -0.139 0.000 1.288 298 W HN 0.093 nan 8.180 nan 0.000 0.423 299 H N 3.124 121.878 119.070 -0.526 0.000 2.511 299 H HA 0.512 5.068 4.556 -0.000 0.000 0.328 299 H C -0.385 174.756 175.328 -0.312 0.000 1.044 299 H CA -0.508 55.329 56.048 -0.350 0.000 1.212 299 H CB 1.992 31.471 29.762 -0.470 0.000 1.428 299 H HN -0.012 nan 8.280 nan 0.000 0.483 300 V N 2.805 122.705 119.914 -0.023 0.000 2.656 300 V HA 0.346 4.466 4.120 -0.000 0.000 0.307 300 V C -0.233 175.900 176.094 0.065 0.000 1.051 300 V CA -0.748 61.556 62.300 0.007 0.000 0.893 300 V CB 2.139 33.998 31.823 0.061 0.000 0.999 300 V HN 0.763 nan 8.190 nan 0.000 0.426 301 E N 3.325 123.565 120.200 0.066 0.000 2.642 301 E HA 0.379 4.729 4.350 -0.000 0.000 0.284 301 E C -0.934 175.695 176.600 0.049 0.000 1.039 301 E CA -0.102 56.334 56.400 0.060 0.000 0.777 301 E CB 1.809 31.550 29.700 0.068 0.000 1.473 301 E HN 0.946 nan 8.360 nan 0.000 0.388 302 T N -0.408 114.173 114.554 0.045 0.000 2.916 302 T HA 0.869 5.219 4.350 -0.000 0.000 0.292 302 T C -0.005 174.710 174.700 0.025 0.000 1.064 302 T CA -0.633 61.491 62.100 0.040 0.000 1.011 302 T CB 1.943 70.842 68.868 0.053 0.000 1.152 302 T HN 0.273 nan 8.240 nan 0.000 0.510 303 S N 0.000 115.710 115.700 0.017 0.000 2.498 303 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 303 S CA 0.000 58.201 58.200 0.002 0.000 1.107 303 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 303 S HN 0.000 nan 8.310 nan 0.000 0.517