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 1qh0_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVPVNLYRPN APFIGKVISN EPLVKEGGIG IVQHIKFDLT GGNLKYIEGQ DATA SEQUENCE SIGIIPPGVD KNGKPEKDRD 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 HVETY 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 -0.019 0.000 2.045 9 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 9 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 10 V N 4.201 124.108 119.914 -0.013 0.000 2.479 10 V HA 0.319 4.439 4.120 0.001 0.000 0.281 10 V C -1.845 174.244 176.094 -0.008 0.000 1.031 10 V CA -0.683 61.611 62.300 -0.011 0.000 1.038 10 V CB 0.577 32.402 31.823 0.002 0.000 0.981 10 V HN 0.232 nan 8.190 nan 0.000 0.478 11 P HA 0.254 nan 4.420 nan 0.000 0.267 11 P C -0.842 176.465 177.300 0.011 0.000 1.205 11 P CA 0.108 63.206 63.100 -0.002 0.000 0.765 11 P CB 1.238 32.941 31.700 0.004 0.000 0.828 12 V N 3.929 123.844 119.914 0.002 0.000 2.789 12 V HA 0.172 4.293 4.120 0.001 0.000 0.300 12 V C -0.190 175.901 176.094 -0.006 0.000 1.184 12 V CA -0.746 61.557 62.300 0.006 0.000 0.930 12 V CB 1.576 33.403 31.823 0.007 0.000 1.041 12 V HN 0.658 nan 8.190 nan 0.000 0.430 13 N N 3.689 122.392 118.700 0.004 0.000 2.725 13 N HA -0.183 4.558 4.740 0.001 0.000 0.251 13 N C 0.786 176.266 175.510 -0.051 0.000 1.031 13 N CA 0.842 53.889 53.050 -0.004 0.000 0.720 13 N CB -0.674 37.809 38.487 -0.007 0.000 0.930 13 N HN 0.645 nan 8.380 nan 0.000 0.543 14 L N -1.632 119.549 121.223 -0.070 0.000 2.201 14 L HA -0.077 4.263 4.340 0.001 0.000 0.212 14 L C 0.316 176.878 176.870 -0.514 0.000 1.105 14 L CA 1.371 56.069 54.840 -0.236 0.000 0.775 14 L CB -0.108 41.841 42.059 -0.183 0.000 0.913 14 L HN 0.240 nan 8.230 nan 0.000 0.440 15 Y N -1.294 119.012 120.300 0.010 0.000 2.477 15 Y HA 0.562 5.113 4.550 0.001 0.000 0.347 15 Y C -0.039 175.872 175.900 0.019 0.000 0.981 15 Y CA -1.071 57.047 58.100 0.030 0.000 1.033 15 Y CB 1.463 39.963 38.460 0.067 0.000 1.245 15 Y HN -0.180 nan 8.280 nan 0.000 0.455 16 R N 2.061 122.656 120.500 0.157 0.000 2.888 16 R HA 0.396 4.736 4.340 0.001 0.000 0.266 16 R C -2.180 174.170 176.300 0.085 0.000 1.020 16 R CA -2.088 54.065 56.100 0.088 0.000 0.963 16 R CB 1.217 31.543 30.300 0.043 0.000 1.197 16 R HN 0.282 nan 8.270 nan 0.000 0.481 17 P HA -0.233 nan 4.420 nan 0.000 0.217 17 P C 0.523 177.842 177.300 0.032 0.000 1.148 17 P CA 1.413 64.533 63.100 0.033 0.000 0.834 17 P CB 0.075 31.786 31.700 0.018 0.000 0.783 18 N N -0.432 118.288 118.700 0.034 0.000 2.409 18 N HA -0.025 4.716 4.740 0.001 0.000 0.179 18 N C 0.402 175.937 175.510 0.041 0.000 1.032 18 N CA 0.938 54.005 53.050 0.029 0.000 0.898 18 N CB 0.001 38.501 38.487 0.022 0.000 0.971 18 N HN -0.012 nan 8.380 nan 0.000 0.441 19 A N 1.332 124.193 122.820 0.070 0.000 3.300 19 A HA 0.385 4.705 4.320 0.001 0.000 0.300 19 A C -2.718 174.971 177.584 0.175 0.000 1.099 19 A CA -1.015 51.082 52.037 0.100 0.000 0.846 19 A CB 0.830 19.891 19.000 0.102 0.000 1.255 19 A HN 0.110 nan 8.150 nan 0.000 0.519 20 P HA 0.321 nan 4.420 nan 0.000 0.274 20 P C -0.391 176.914 177.300 0.009 0.000 1.246 20 P CA -0.324 62.836 63.100 0.099 0.000 0.795 20 P CB 0.622 32.328 31.700 0.010 0.000 1.006 21 F N 1.990 121.695 119.950 -0.408 0.000 2.456 21 F HA 0.231 4.759 4.527 0.001 0.000 0.358 21 F C 0.179 175.784 175.800 -0.324 0.000 1.095 21 F CA -0.788 56.802 58.000 -0.683 0.000 1.216 21 F CB 0.094 38.325 39.000 -1.281 0.000 1.125 21 F HN 0.045 nan 8.300 nan 0.000 0.549 22 I N 6.905 126.801 120.570 -1.123 0.000 2.269 22 I HA 0.251 4.421 4.170 0.001 0.000 0.293 22 I C 0.807 176.227 176.117 -1.162 0.000 1.106 22 I CA -0.165 60.639 61.300 -0.826 0.000 1.248 22 I CB -0.374 37.349 38.000 -0.463 0.000 1.444 22 I HN 0.664 nan 8.210 nan 0.000 0.497 23 G N 5.613 113.971 108.800 -0.737 0.000 2.522 23 G HA2 0.491 4.451 3.960 0.001 0.000 0.304 23 G HA3 0.491 4.451 3.960 0.001 0.000 0.304 23 G C -0.493 174.370 174.900 -0.061 0.000 1.210 23 G CA -0.569 44.364 45.100 -0.279 0.000 0.960 23 G HN 0.479 nan 8.290 nan 0.000 0.497 24 K N -0.505 119.941 120.400 0.077 0.000 2.324 24 K HA 0.458 4.779 4.320 0.001 0.000 0.253 24 K C -0.609 176.051 176.600 0.099 0.000 0.932 24 K CA -0.650 55.678 56.287 0.067 0.000 0.799 24 K CB 2.418 34.934 32.500 0.027 0.000 1.154 24 K HN 0.237 nan 8.250 nan 0.000 0.425 25 V N 5.654 125.581 119.914 0.021 0.000 2.529 25 V HA 0.004 4.124 4.120 0.001 0.000 0.292 25 V C 1.356 177.371 176.094 -0.133 0.000 1.028 25 V CA 0.471 62.671 62.300 -0.167 0.000 1.074 25 V CB 0.523 32.215 31.823 -0.217 0.000 0.958 25 V HN 0.778 nan 8.190 nan 0.000 0.481 26 I N 3.006 123.476 120.570 -0.167 0.000 2.556 26 I HA 0.053 4.223 4.170 0.001 0.000 0.251 26 I C 0.971 177.020 176.117 -0.113 0.000 1.105 26 I CA 0.866 62.108 61.300 -0.097 0.000 1.436 26 I CB 0.341 38.308 38.000 -0.055 0.000 1.139 26 I HN 0.791 nan 8.210 nan 0.000 0.438 27 S N -0.400 115.198 115.700 -0.170 0.000 2.579 27 S HA 0.402 4.873 4.470 0.001 0.000 0.272 27 S C -0.774 173.712 174.600 -0.189 0.000 1.141 27 S CA -0.839 57.282 58.200 -0.131 0.000 0.843 27 S CB 2.116 65.281 63.200 -0.058 0.000 1.122 27 S HN 0.264 nan 8.310 nan 0.000 0.468 28 N N 0.634 119.256 118.700 -0.131 0.000 2.621 28 N HA 0.273 5.014 4.740 0.001 0.000 0.271 28 N C -1.614 173.855 175.510 -0.067 0.000 1.181 28 N CA -0.265 52.703 53.050 -0.137 0.000 0.805 28 N CB 1.031 39.419 38.487 -0.165 0.000 1.351 28 N HN 0.755 nan 8.380 nan 0.000 0.539 29 E N 2.686 122.873 120.200 -0.021 0.000 2.207 29 E HA 0.455 4.806 4.350 0.001 0.000 0.270 29 E C -2.590 174.007 176.600 -0.006 0.000 0.927 29 E CA -2.079 54.321 56.400 0.000 0.000 0.799 29 E CB 1.887 31.606 29.700 0.030 0.000 1.172 29 E HN 0.331 nan 8.360 nan 0.000 0.404 30 P HA 0.077 nan 4.420 nan 0.000 0.280 30 P C -0.202 177.068 177.300 -0.049 0.000 1.244 30 P CA -0.092 62.989 63.100 -0.032 0.000 0.784 30 P CB 1.172 32.856 31.700 -0.026 0.000 0.913 31 L N 1.875 123.053 121.223 -0.076 0.000 2.575 31 L HA 0.143 4.484 4.340 0.001 0.000 0.228 31 L C 0.708 177.515 176.870 -0.104 0.000 1.075 31 L CA 0.129 54.884 54.840 -0.142 0.000 0.867 31 L CB 0.211 42.114 42.059 -0.258 0.000 1.097 31 L HN 0.092 nan 8.230 nan 0.000 0.485 32 V N 2.007 121.882 119.914 -0.065 0.000 2.427 32 V HA 0.090 4.210 4.120 0.001 0.000 0.268 32 V C 0.492 176.565 176.094 -0.035 0.000 1.046 32 V CA -0.360 61.913 62.300 -0.045 0.000 0.970 32 V CB 0.409 32.216 31.823 -0.026 0.000 1.001 32 V HN 0.189 nan 8.190 nan 0.000 0.476 33 K N 3.422 123.801 120.400 -0.035 0.000 2.118 33 K HA 0.239 4.559 4.320 0.001 0.000 0.240 33 K C 0.588 177.177 176.600 -0.018 0.000 1.035 33 K CA -0.566 55.706 56.287 -0.024 0.000 0.899 33 K CB 0.785 33.271 32.500 -0.023 0.000 1.085 33 K HN 0.900 nan 8.250 nan 0.000 0.498 34 E N -0.105 120.088 120.200 -0.012 0.000 2.529 34 E HA -0.041 4.310 4.350 0.001 0.000 0.259 34 E C 0.472 177.065 176.600 -0.010 0.000 0.966 34 E CA 0.487 56.882 56.400 -0.008 0.000 0.937 34 E CB -0.035 29.662 29.700 -0.005 0.000 0.923 34 E HN 0.773 nan 8.360 nan 0.000 0.468 35 G N 2.328 111.124 108.800 -0.007 0.000 2.176 35 G HA2 -0.251 3.710 3.960 0.001 0.000 0.253 35 G HA3 -0.251 3.710 3.960 0.001 0.000 0.253 35 G C 0.490 175.382 174.900 -0.013 0.000 0.979 35 G CA -0.054 45.041 45.100 -0.008 0.000 0.641 35 G HN 0.974 nan 8.290 nan 0.000 0.530 36 G N -0.762 108.030 108.800 -0.015 0.000 2.588 36 G HA2 0.611 4.572 3.960 0.001 0.000 0.281 36 G HA3 0.611 4.572 3.960 0.001 0.000 0.281 36 G C -0.074 174.823 174.900 -0.005 0.000 1.236 36 G CA -0.739 44.350 45.100 -0.019 0.000 0.969 36 G HN 0.627 nan 8.290 nan 0.000 0.504 37 I N 0.942 121.510 120.570 -0.004 0.000 2.339 37 I HA 0.538 4.708 4.170 0.001 0.000 0.290 37 I C 0.864 176.995 176.117 0.023 0.000 0.994 37 I CA 0.454 61.762 61.300 0.014 0.000 1.191 37 I CB 1.065 39.074 38.000 0.016 0.000 1.343 37 I HN 1.023 nan 8.210 nan 0.000 0.458 38 G N 6.257 115.080 108.800 0.038 0.000 2.725 38 G HA2 -0.179 3.781 3.960 0.001 0.000 0.220 38 G HA3 -0.179 3.781 3.960 0.001 0.000 0.220 38 G C -0.859 174.064 174.900 0.038 0.000 1.357 38 G CA -0.836 44.295 45.100 0.051 0.000 0.866 38 G HN 0.565 nan 8.290 nan 0.000 0.548 39 I N -0.082 120.512 120.570 0.040 0.000 2.447 39 I HA 0.524 4.695 4.170 0.001 0.000 0.287 39 I C -0.173 175.944 176.117 0.001 0.000 1.023 39 I CA -0.956 60.351 61.300 0.012 0.000 1.083 39 I CB 2.062 40.063 38.000 0.001 0.000 1.245 39 I HN 0.425 nan 8.210 nan 0.000 0.434 40 V N 5.923 125.829 119.914 -0.013 0.000 2.483 40 V HA 0.445 4.565 4.120 0.001 0.000 0.297 40 V C -0.591 175.481 176.094 -0.037 0.000 1.027 40 V CA -0.678 61.615 62.300 -0.011 0.000 0.855 40 V CB 1.861 33.684 31.823 -0.000 0.000 0.995 40 V HN 0.575 nan 8.190 nan 0.000 0.424 41 Q N 2.028 121.802 119.800 -0.043 0.000 2.337 41 Q HA 0.444 4.784 4.340 0.001 0.000 0.266 41 Q C -0.975 175.019 176.000 -0.011 0.000 1.023 41 Q CA -0.757 55.017 55.803 -0.050 0.000 0.829 41 Q CB 2.648 31.321 28.738 -0.108 0.000 1.306 41 Q HN 0.844 nan 8.270 nan 0.000 0.449 42 H N 2.136 121.165 119.070 -0.069 0.000 2.652 42 H HA 0.463 5.019 4.556 0.001 0.000 0.298 42 H C -0.789 174.481 175.328 -0.096 0.000 1.076 42 H CA -0.057 55.975 56.048 -0.027 0.000 1.360 42 H CB 0.130 29.917 29.762 0.041 0.000 1.421 42 H HN 0.434 nan 8.280 nan 0.000 0.464 43 I N 5.128 125.451 120.570 -0.412 0.000 2.418 43 I HA 0.261 4.432 4.170 0.001 0.000 0.287 43 I C -0.389 175.351 176.117 -0.629 0.000 1.008 43 I CA -0.785 60.225 61.300 -0.483 0.000 1.104 43 I CB 1.610 39.320 38.000 -0.483 0.000 1.264 43 I HN 0.442 nan 8.210 nan 0.000 0.438 44 K N 6.151 126.204 120.400 -0.577 0.000 2.206 44 K HA 0.657 4.977 4.320 0.001 0.000 0.264 44 K C -1.565 174.703 176.600 -0.554 0.000 0.967 44 K CA -0.380 55.671 56.287 -0.393 0.000 0.844 44 K CB 1.124 33.548 32.500 -0.128 0.000 1.099 44 K HN 0.326 nan 8.250 nan 0.000 0.441 45 F N 1.348 121.265 119.950 -0.055 0.000 2.522 45 F HA 0.244 4.771 4.527 0.001 0.000 0.324 45 F C 0.185 176.001 175.800 0.027 0.000 1.077 45 F CA -0.962 57.023 58.000 -0.025 0.000 0.944 45 F CB 1.430 40.410 39.000 -0.035 0.000 1.175 45 F HN 0.455 nan 8.300 nan 0.000 0.468 46 D N 2.128 122.669 120.400 0.234 0.000 2.277 46 D HA 0.277 4.917 4.640 0.001 0.000 0.249 46 D C 0.299 176.766 176.300 0.278 0.000 1.134 46 D CA 0.092 54.206 54.000 0.190 0.000 0.863 46 D CB 1.111 41.991 40.800 0.133 0.000 1.143 46 D HN 0.528 nan 8.370 nan 0.000 0.458 47 L N 2.554 123.901 121.223 0.207 0.000 2.640 47 L HA 0.083 4.424 4.340 0.001 0.000 0.230 47 L C 1.049 177.959 176.870 0.068 0.000 1.123 47 L CA -0.020 54.890 54.840 0.118 0.000 0.900 47 L CB -0.095 41.965 42.059 0.003 0.000 1.146 47 L HN 0.435 nan 8.230 nan 0.000 0.484 48 T N -1.892 112.752 114.554 0.150 0.000 2.930 48 T HA 0.361 4.712 4.350 0.001 0.000 0.306 48 T C 1.265 176.087 174.700 0.203 0.000 1.045 48 T CA 0.401 62.574 62.100 0.121 0.000 1.134 48 T CB 1.439 70.367 68.868 0.100 0.000 0.961 48 T HN 0.416 nan 8.240 nan 0.000 0.545 49 G N 1.188 110.077 108.800 0.149 0.000 2.175 49 G HA2 0.130 4.091 3.960 0.001 0.000 0.244 49 G HA3 0.130 4.091 3.960 0.001 0.000 0.244 49 G C 0.324 175.392 174.900 0.279 0.000 0.982 49 G CA -0.054 45.168 45.100 0.204 0.000 0.641 49 G HN 1.539 nan 8.290 nan 0.000 0.527 50 G N -0.659 108.176 108.800 0.057 0.000 2.766 50 G HA2 0.624 4.584 3.960 0.001 0.000 0.288 50 G HA3 0.624 4.584 3.960 0.001 0.000 0.288 50 G C -0.059 174.754 174.900 -0.146 0.000 1.408 50 G CA 0.328 45.353 45.100 -0.126 0.000 0.852 50 G HN 0.878 nan 8.290 nan 0.000 0.487 51 N N 0.178 118.882 118.700 0.006 0.000 2.338 51 N HA 0.088 4.828 4.740 0.001 0.000 0.251 51 N C 0.056 175.581 175.510 0.025 0.000 1.199 51 N CA -0.540 52.507 53.050 -0.004 0.000 0.879 51 N CB 0.515 38.996 38.487 -0.009 0.000 1.159 51 N HN 0.314 nan 8.380 nan 0.000 0.514 52 L N 1.190 122.430 121.223 0.028 0.000 2.562 52 L HA 0.196 4.536 4.340 0.001 0.000 0.271 52 L C -0.253 176.663 176.870 0.077 0.000 1.167 52 L CA 0.852 55.737 54.840 0.075 0.000 0.917 52 L CB -0.223 41.795 42.059 -0.068 0.000 1.187 52 L HN 0.236 nan 8.230 nan 0.000 0.482 53 K N 5.319 125.778 120.400 0.098 0.000 2.350 53 K HA 0.668 4.989 4.320 0.001 0.000 0.241 53 K C -1.480 175.226 176.600 0.176 0.000 0.994 53 K CA -0.561 55.773 56.287 0.079 0.000 0.839 53 K CB 2.507 34.989 32.500 -0.029 0.000 1.244 53 K HN 0.497 nan 8.250 nan 0.000 0.443 54 Y N -1.288 118.974 120.300 -0.062 0.000 2.713 54 Y HA 0.589 5.140 4.550 0.001 0.000 0.335 54 Y C -1.203 174.642 175.900 -0.090 0.000 1.222 54 Y CA -1.471 56.591 58.100 -0.064 0.000 1.061 54 Y CB 0.640 39.066 38.460 -0.056 0.000 1.314 54 Y HN 0.542 nan 8.280 nan 0.000 0.453 55 I N -1.421 119.158 120.570 0.016 0.000 3.322 55 I HA 0.765 4.936 4.170 0.001 0.000 0.313 55 I C -1.022 175.112 176.117 0.028 0.000 1.129 55 I CA -1.570 59.675 61.300 -0.092 0.000 0.963 55 I CB 2.139 40.075 38.000 -0.106 0.000 1.273 55 I HN 0.575 nan 8.210 nan 0.000 0.473 56 E N 1.174 121.353 120.200 -0.036 0.000 2.360 56 E HA 0.464 4.814 4.350 0.001 0.000 0.269 56 E C 0.674 177.323 176.600 0.082 0.000 1.022 56 E CA 1.147 57.547 56.400 0.001 0.000 0.887 56 E CB 0.694 30.390 29.700 -0.008 0.000 0.990 56 E HN 0.978 nan 8.360 nan 0.000 0.426 57 G N 2.182 110.997 108.800 0.025 0.000 2.194 57 G HA2 -0.280 3.680 3.960 0.001 0.000 0.236 57 G HA3 -0.280 3.680 3.960 0.001 0.000 0.236 57 G C 0.283 175.216 174.900 0.054 0.000 0.987 57 G CA -0.138 45.014 45.100 0.088 0.000 0.635 57 G HN 0.446 nan 8.290 nan 0.000 0.520 58 Q N 0.196 120.020 119.800 0.040 0.000 2.316 58 Q HA 0.689 5.029 4.340 0.001 0.000 0.215 58 Q C -0.117 175.874 176.000 -0.015 0.000 1.020 58 Q CA 0.124 55.947 55.803 0.033 0.000 0.970 58 Q CB 1.177 29.951 28.738 0.060 0.000 1.187 58 Q HN 0.294 nan 8.270 nan 0.000 0.546 59 S N 0.029 115.715 115.700 -0.023 0.000 2.634 59 S HA 0.704 5.174 4.470 0.001 0.000 0.296 59 S C -0.608 173.953 174.600 -0.066 0.000 1.104 59 S CA -0.755 57.412 58.200 -0.055 0.000 0.920 59 S CB 1.085 64.250 63.200 -0.057 0.000 1.111 59 S HN 0.532 nan 8.310 nan 0.000 0.493 60 I N -1.450 119.074 120.570 -0.078 0.000 3.002 60 I HA 0.952 5.122 4.170 0.001 0.000 0.310 60 I C 0.092 176.189 176.117 -0.032 0.000 1.087 60 I CA -1.230 60.027 61.300 -0.072 0.000 1.017 60 I CB 1.677 39.593 38.000 -0.140 0.000 1.226 60 I HN 0.666 nan 8.210 nan 0.000 0.443 61 G N 3.533 112.319 108.800 -0.023 0.000 2.389 61 G HA2 0.662 4.622 3.960 0.001 0.000 0.328 61 G HA3 0.662 4.622 3.960 0.001 0.000 0.328 61 G C -0.737 174.168 174.900 0.008 0.000 1.133 61 G CA -0.537 44.567 45.100 0.008 0.000 0.891 61 G HN 0.414 nan 8.290 nan 0.000 0.485 62 I N 1.796 122.416 120.570 0.084 0.000 2.433 62 I HA 0.352 4.522 4.170 0.001 0.000 0.292 62 I C -0.265 175.896 176.117 0.073 0.000 1.001 62 I CA -0.841 60.491 61.300 0.053 0.000 1.119 62 I CB 1.735 39.779 38.000 0.073 0.000 1.289 62 I HN 0.307 nan 8.210 nan 0.000 0.438 63 I N 8.216 128.802 120.570 0.025 0.000 2.306 63 I HA 0.260 4.431 4.170 0.001 0.000 0.288 63 I C -2.048 174.026 176.117 -0.072 0.000 1.036 63 I CA -1.635 59.659 61.300 -0.009 0.000 1.221 63 I CB 1.443 39.427 38.000 -0.026 0.000 1.385 63 I HN 0.275 nan 8.210 nan 0.000 0.472 64 P HA 0.308 nan 4.420 nan 0.000 0.277 64 P C -2.626 174.441 177.300 -0.389 0.000 1.240 64 P CA -1.504 61.328 63.100 -0.446 0.000 0.798 64 P CB 0.263 31.794 31.700 -0.281 0.000 0.979 65 P HA 0.348 nan 4.420 nan 0.000 0.276 65 P C 0.257 177.443 177.300 -0.190 0.000 1.261 65 P CA 0.515 63.447 63.100 -0.281 0.000 0.800 65 P CB 0.260 31.804 31.700 -0.260 0.000 1.066 66 G N -1.203 107.528 108.800 -0.115 0.000 2.661 66 G HA2 0.133 4.093 3.960 0.001 0.000 0.685 66 G HA3 0.133 4.093 3.960 0.001 0.000 0.685 66 G C -0.767 174.100 174.900 -0.055 0.000 1.298 66 G CA -0.351 44.705 45.100 -0.075 0.000 0.855 66 G HN 0.708 nan 8.290 nan 0.000 0.560 67 V N -1.757 118.136 119.914 -0.036 0.000 2.815 67 V HA 0.870 4.990 4.120 0.001 0.000 0.314 67 V C 0.450 176.535 176.094 -0.015 0.000 1.064 67 V CA 0.047 62.333 62.300 -0.024 0.000 0.952 67 V CB 1.732 33.544 31.823 -0.018 0.000 1.020 67 V HN 1.443 nan 8.190 nan 0.000 0.439 68 D N 2.165 122.560 120.400 -0.008 0.000 2.414 68 D HA 0.125 4.765 4.640 0.001 0.000 0.259 68 D C 1.089 177.391 176.300 0.003 0.000 1.269 68 D CA -0.030 53.971 54.000 0.001 0.000 1.028 68 D CB 0.452 41.256 40.800 0.006 0.000 1.093 68 D HN 0.809 nan 8.370 nan 0.000 0.545 69 K N -0.947 119.458 120.400 0.009 0.000 2.442 69 K HA -0.100 4.221 4.320 0.001 0.000 0.198 69 K C 0.420 177.023 176.600 0.005 0.000 1.044 69 K CA 0.935 57.227 56.287 0.008 0.000 0.948 69 K CB -0.352 32.155 32.500 0.013 0.000 0.762 69 K HN 0.207 nan 8.250 nan 0.000 0.472 70 N N 0.358 119.061 118.700 0.004 0.000 2.236 70 N HA 0.059 4.799 4.740 0.001 0.000 0.196 70 N C 0.660 176.169 175.510 -0.000 0.000 1.114 70 N CA 0.811 53.863 53.050 0.003 0.000 0.859 70 N CB 1.249 39.738 38.487 0.004 0.000 0.982 70 N HN 0.533 nan 8.380 nan 0.000 0.493 71 G N 0.958 109.757 108.800 -0.002 0.000 2.157 71 G HA2 -0.239 3.721 3.960 0.001 0.000 0.248 71 G HA3 -0.239 3.721 3.960 0.001 0.000 0.248 71 G C -0.025 174.870 174.900 -0.007 0.000 0.979 71 G CA -0.043 45.054 45.100 -0.005 0.000 0.650 71 G HN 0.155 nan 8.290 nan 0.000 0.529 72 K N 0.819 121.215 120.400 -0.006 0.000 2.143 72 K HA 0.450 4.771 4.320 0.001 0.000 0.272 72 K C -2.556 174.036 176.600 -0.013 0.000 1.001 72 K CA -2.040 54.242 56.287 -0.008 0.000 0.915 72 K CB 1.341 33.839 32.500 -0.005 0.000 1.047 72 K HN -0.001 nan 8.250 nan 0.000 0.458 73 P HA -0.065 nan 4.420 nan 0.000 0.264 73 P C -0.282 177.004 177.300 -0.023 0.000 1.183 73 P CA 0.340 63.426 63.100 -0.024 0.000 0.763 73 P CB 0.400 32.086 31.700 -0.023 0.000 0.807 74 E N 3.087 123.267 120.200 -0.034 0.000 2.414 74 E HA 0.019 4.370 4.350 0.001 0.000 0.263 74 E C 0.199 176.783 176.600 -0.026 0.000 1.000 74 E CA 0.418 56.800 56.400 -0.030 0.000 0.914 74 E CB 0.536 30.207 29.700 -0.048 0.000 0.948 74 E HN 0.359 nan 8.360 nan 0.000 0.444 75 K N 1.289 121.681 120.400 -0.012 0.000 2.109 75 K HA 0.143 4.464 4.320 0.001 0.000 0.243 75 K C 0.057 176.655 176.600 -0.002 0.000 1.006 75 K CA -0.852 55.429 56.287 -0.009 0.000 0.917 75 K CB 0.672 33.169 32.500 -0.005 0.000 1.081 75 K HN 0.350 nan 8.250 nan 0.000 0.468 76 D N 1.170 121.569 120.400 -0.001 0.000 2.525 76 D HA -0.027 4.614 4.640 0.001 0.000 0.235 76 D C -0.557 175.743 176.300 0.001 0.000 1.137 76 D CA 0.713 54.716 54.000 0.006 0.000 0.868 76 D CB 0.560 41.360 40.800 -0.001 0.000 1.180 76 D HN 0.202 nan 8.370 nan 0.000 0.465 77 R N 1.881 122.397 120.500 0.027 0.000 2.637 77 R HA 0.363 4.703 4.340 0.001 0.000 0.291 77 R C -0.727 175.486 176.300 -0.145 0.000 0.963 77 R CA -0.676 55.394 56.100 -0.051 0.000 0.901 77 R CB 1.238 31.557 30.300 0.032 0.000 1.160 77 R HN 0.245 nan 8.270 nan 0.000 0.457 78 D N 1.339 121.526 120.400 -0.354 0.000 2.210 78 D HA 0.279 4.919 4.640 0.001 0.000 0.249 78 D C -0.879 174.956 176.300 -0.776 0.000 1.062 78 D CA 0.199 53.979 54.000 -0.366 0.000 0.891 78 D CB 0.876 41.524 40.800 -0.254 0.000 1.186 78 D HN 0.293 nan 8.370 nan 0.000 0.432 79 Y N -0.038 120.168 120.300 -0.157 0.000 2.421 79 Y HA 0.239 4.789 4.550 0.001 0.000 0.339 79 Y C 0.299 176.108 175.900 -0.152 0.000 0.996 79 Y CA -0.929 57.068 58.100 -0.171 0.000 1.046 79 Y CB 1.658 40.041 38.460 -0.128 0.000 1.226 79 Y HN 0.110 nan 8.280 nan 0.000 0.445 80 S N 3.786 119.460 115.700 -0.043 0.000 2.537 80 S HA 0.247 4.718 4.470 0.001 0.000 0.286 80 S C 0.166 174.732 174.600 -0.057 0.000 1.299 80 S CA -0.413 57.759 58.200 -0.046 0.000 1.067 80 S CB -0.095 63.091 63.200 -0.024 0.000 0.864 80 S HN 0.420 nan 8.310 nan 0.000 0.494 81 I N 2.330 122.838 120.570 -0.104 0.000 2.710 81 I HA 0.055 4.225 4.170 0.001 0.000 0.286 81 I C 1.106 177.126 176.117 -0.162 0.000 1.181 81 I CA 0.006 61.212 61.300 -0.157 0.000 1.430 81 I CB 0.609 38.482 38.000 -0.211 0.000 1.367 81 I HN 0.804 nan 8.210 nan 0.000 0.577 82 A N 4.494 127.215 122.820 -0.164 0.000 2.431 82 A HA 0.209 4.530 4.320 0.001 0.000 0.239 82 A C 0.700 178.129 177.584 -0.258 0.000 1.230 82 A CA 0.013 51.920 52.037 -0.217 0.000 0.928 82 A CB 0.019 18.947 19.000 -0.120 0.000 1.006 82 A HN 0.698 nan 8.150 nan 0.000 0.520 83 S N -0.150 115.471 115.700 -0.131 0.000 2.638 83 S HA 0.575 5.046 4.470 0.001 0.000 0.298 83 S C 0.365 174.991 174.600 0.045 0.000 1.111 83 S CA 0.172 58.346 58.200 -0.042 0.000 1.027 83 S CB 0.998 64.254 63.200 0.094 0.000 1.064 83 S HN 0.610 nan 8.310 nan 0.000 0.525 84 T N -0.976 113.598 114.554 0.034 0.000 2.667 84 T HA 0.192 4.542 4.350 0.001 0.000 0.305 84 T C 1.516 176.161 174.700 -0.092 0.000 1.022 84 T CA -0.256 61.838 62.100 -0.010 0.000 0.995 84 T CB 0.128 69.003 68.868 0.012 0.000 1.026 84 T HN 0.893 nan 8.240 nan 0.000 0.527 85 R N 0.105 120.345 120.500 -0.432 0.000 2.159 85 R HA -0.144 4.197 4.340 0.001 0.000 0.237 85 R C 1.592 177.469 176.300 -0.705 0.000 1.131 85 R CA 1.612 57.164 56.100 -0.913 0.000 0.982 85 R CB -0.813 29.003 30.300 -0.806 0.000 0.868 85 R HN 0.734 nan 8.270 nan 0.000 0.453 86 H N 0.534 119.500 119.070 -0.174 0.000 2.548 86 H HA 0.240 4.797 4.556 0.001 0.000 0.265 86 H C 1.092 176.433 175.328 0.022 0.000 0.969 86 H CA 0.795 56.800 56.048 -0.071 0.000 1.155 86 H CB 0.189 29.934 29.762 -0.028 0.000 1.394 86 H HN 0.523 nan 8.280 nan 0.000 0.570 87 G N 1.244 110.144 108.800 0.166 0.000 2.814 87 G HA2 -0.245 3.715 3.960 0.001 0.000 0.677 87 G HA3 -0.245 3.715 3.960 0.001 0.000 0.677 87 G C 0.155 175.170 174.900 0.191 0.000 1.429 87 G CA -0.074 45.151 45.100 0.207 0.000 0.868 87 G HN 0.238 nan 8.290 nan 0.000 0.553 88 D N -0.011 120.500 120.400 0.185 0.000 2.310 88 D HA -0.005 4.636 4.640 0.001 0.000 0.212 88 D C 1.534 177.934 176.300 0.166 0.000 0.965 88 D CA 1.372 55.494 54.000 0.204 0.000 0.879 88 D CB 0.092 41.023 40.800 0.217 0.000 0.921 88 D HN 0.499 nan 8.370 nan 0.000 0.510 89 D N -0.061 120.418 120.400 0.131 0.000 2.369 89 D HA 0.020 4.660 4.640 0.001 0.000 0.211 89 D C 0.551 176.897 176.300 0.077 0.000 1.077 89 D CA -0.011 54.045 54.000 0.093 0.000 0.842 89 D CB 1.378 42.224 40.800 0.076 0.000 0.947 89 D HN -0.138 nan 8.370 nan 0.000 0.509 90 V N 2.418 122.395 119.914 0.104 0.000 5.616 90 V HA -0.264 3.856 4.120 0.001 0.000 0.301 90 V C 0.534 176.646 176.094 0.030 0.000 0.564 90 V CA 1.476 63.821 62.300 0.076 0.000 0.653 90 V CB -1.861 29.965 31.823 0.006 0.000 0.372 90 V HN 0.357 nan 8.190 nan 0.000 1.029 91 D N -1.930 118.512 120.400 0.071 0.000 2.500 91 D HA 0.162 4.802 4.640 0.001 0.000 0.217 91 D C 0.472 176.813 176.300 0.068 0.000 1.159 91 D CA 0.347 54.376 54.000 0.050 0.000 0.828 91 D CB 0.162 40.991 40.800 0.048 0.000 1.039 91 D HN 0.494 nan 8.370 nan 0.000 0.512 92 D N 0.578 121.042 120.400 0.106 0.000 2.837 92 D HA -0.184 4.456 4.640 0.001 0.000 0.230 92 D C 0.666 177.009 176.300 0.072 0.000 1.152 92 D CA 0.693 54.746 54.000 0.088 0.000 0.736 92 D CB -0.878 39.970 40.800 0.080 0.000 1.084 92 D HN 0.469 nan 8.370 nan 0.000 0.429 93 K N -0.888 119.566 120.400 0.090 0.000 2.425 93 K HA 0.070 4.391 4.320 0.001 0.000 0.201 93 K C 1.066 177.735 176.600 0.115 0.000 1.128 93 K CA 0.714 57.053 56.287 0.087 0.000 1.000 93 K CB 1.112 33.657 32.500 0.074 0.000 0.961 93 K HN 0.353 nan 8.250 nan 0.000 0.555 94 T N -1.982 112.660 114.554 0.146 0.000 2.888 94 T HA 0.666 5.017 4.350 0.001 0.000 0.288 94 T C -0.805 174.028 174.700 0.222 0.000 1.063 94 T CA -0.802 61.397 62.100 0.166 0.000 1.010 94 T CB 1.920 70.867 68.868 0.131 0.000 1.214 94 T HN 0.032 nan 8.240 nan 0.000 0.533 95 I N 0.018 120.690 120.570 0.171 0.000 2.802 95 I HA 0.643 4.814 4.170 0.001 0.000 0.298 95 I C -1.272 174.899 176.117 0.090 0.000 1.176 95 I CA -0.502 60.836 61.300 0.063 0.000 1.025 95 I CB 2.290 40.167 38.000 -0.205 0.000 1.243 95 I HN 0.844 nan 8.210 nan 0.000 0.424 96 S N 6.017 121.707 115.700 -0.017 0.000 2.568 96 S HA 0.752 5.222 4.470 0.001 0.000 0.293 96 S C -0.983 173.531 174.600 -0.142 0.000 1.089 96 S CA -0.628 57.503 58.200 -0.115 0.000 0.945 96 S CB 2.026 65.083 63.200 -0.239 0.000 1.077 96 S HN 0.423 nan 8.310 nan 0.000 0.485 97 L N 0.829 121.944 121.223 -0.180 0.000 2.333 97 L HA 0.663 5.003 4.340 0.001 0.000 0.263 97 L C -0.923 175.858 176.870 -0.149 0.000 1.014 97 L CA -0.805 53.973 54.840 -0.104 0.000 0.820 97 L CB 2.019 44.073 42.059 -0.010 0.000 1.352 97 L HN 0.729 nan 8.230 nan 0.000 0.421 98 C N 2.705 122.001 119.300 -0.007 0.000 2.362 98 C HA 0.700 5.161 4.460 0.001 0.000 0.309 98 C C -0.514 174.526 174.990 0.083 0.000 1.110 98 C CA -0.341 58.730 59.018 0.089 0.000 1.485 98 C CB -0.113 27.755 27.740 0.214 0.000 1.949 98 C HN 0.472 nan 8.230 nan 0.000 0.419 99 V N 6.852 126.775 119.914 0.014 0.000 2.409 99 V HA 0.525 4.646 4.120 0.001 0.000 0.291 99 V C 0.193 176.305 176.094 0.031 0.000 1.020 99 V CA -0.485 61.818 62.300 0.004 0.000 0.848 99 V CB 1.457 33.171 31.823 -0.182 0.000 0.990 99 V HN 0.804 nan 8.190 nan 0.000 0.430 100 R N 3.156 123.717 120.500 0.103 0.000 2.297 100 R HA 0.349 4.689 4.340 0.001 0.000 0.308 100 R C 0.095 176.453 176.300 0.096 0.000 1.029 100 R CA -0.503 55.654 56.100 0.096 0.000 0.929 100 R CB 0.944 31.326 30.300 0.137 0.000 1.046 100 R HN 0.820 nan 8.270 nan 0.000 0.461 101 Q N 4.279 124.118 119.800 0.065 0.000 2.286 101 Q HA 0.043 4.383 4.340 0.001 0.000 0.265 101 Q C -0.820 175.272 176.000 0.153 0.000 1.080 101 Q CA -0.323 55.539 55.803 0.097 0.000 0.906 101 Q CB 0.650 29.437 28.738 0.081 0.000 1.227 101 Q HN 0.462 nan 8.270 nan 0.000 0.409 102 L N 5.731 127.062 121.223 0.181 0.000 2.418 102 L HA 0.153 4.494 4.340 0.001 0.000 0.274 102 L C -0.773 176.212 176.870 0.191 0.000 1.135 102 L CA 0.853 55.815 54.840 0.203 0.000 0.870 102 L CB 0.254 42.449 42.059 0.226 0.000 1.154 102 L HN 0.748 nan 8.230 nan 0.000 0.462 103 E N 4.459 124.746 120.200 0.145 0.000 2.366 103 E HA 0.591 4.941 4.350 0.001 0.000 0.278 103 E C -1.487 175.136 176.600 0.039 0.000 0.923 103 E CA -0.797 55.561 56.400 -0.071 0.000 0.761 103 E CB 1.505 31.057 29.700 -0.248 0.000 1.231 103 E HN 0.557 nan 8.360 nan 0.000 0.443 104 Y N -0.339 119.859 120.300 -0.169 0.000 3.050 104 Y HA 0.447 4.997 4.550 0.000 0.000 0.281 104 Y C -0.856 174.991 175.900 -0.088 0.000 1.866 104 Y CA -1.412 56.635 58.100 -0.088 0.000 1.068 104 Y CB 0.188 38.624 38.460 -0.041 0.000 2.212 104 Y HN 0.592 nan 8.280 nan 0.000 0.410 105 K N 0.645 121.235 120.400 0.316 0.000 2.118 105 K HA 0.233 4.554 4.320 0.001 0.000 0.240 105 K C 0.036 176.710 176.600 0.124 0.000 1.035 105 K CA -0.023 56.398 56.287 0.223 0.000 0.899 105 K CB 0.681 33.330 32.500 0.248 0.000 1.085 105 K HN 0.895 nan 8.250 nan 0.000 0.498 106 H N -0.355 118.724 119.070 0.015 0.000 2.436 106 H HA -0.004 4.553 4.556 0.002 0.000 0.294 106 H C -0.932 174.415 175.328 0.031 0.000 1.048 106 H CA 0.266 56.316 56.048 0.003 0.000 1.353 106 H CB -0.785 28.978 29.762 0.000 0.000 1.414 106 H HN 0.493 nan 8.280 nan 0.000 0.536 107 P HA -0.109 nan 4.420 nan 0.000 0.229 107 P C 0.162 177.542 177.300 0.133 0.000 1.147 107 P CA 1.203 64.377 63.100 0.123 0.000 0.766 107 P CB -0.077 31.683 31.700 0.100 0.000 0.775 108 E N -0.847 119.450 120.200 0.161 0.000 2.199 108 E HA 0.220 4.570 4.350 0.001 0.000 0.265 108 E C -0.298 176.330 176.600 0.046 0.000 0.882 108 E CA -0.625 55.858 56.400 0.138 0.000 0.759 108 E CB 1.539 31.415 29.700 0.293 0.000 1.148 108 E HN -0.186 nan 8.360 nan 0.000 0.412 109 S N 1.527 117.248 115.700 0.036 0.000 2.885 109 S HA 0.289 4.759 4.470 0.001 0.000 0.334 109 S C 0.605 175.183 174.600 -0.037 0.000 1.224 109 S CA 1.002 59.208 58.200 0.011 0.000 1.080 109 S CB -0.017 63.193 63.200 0.016 0.000 0.801 109 S HN 0.806 nan 8.310 nan 0.000 0.510 110 G N 3.224 111.992 108.800 -0.053 0.000 2.225 110 G HA2 0.025 3.985 3.960 0.001 0.000 0.203 110 G HA3 0.025 3.985 3.960 0.001 0.000 0.203 110 G C -0.255 174.481 174.900 -0.274 0.000 1.335 110 G CA 0.142 45.170 45.100 -0.121 0.000 1.183 110 G HN 0.555 nan 8.290 nan 0.000 0.488 111 E N -1.147 118.787 120.200 -0.444 0.000 3.419 111 E HA 0.492 4.843 4.350 0.001 0.000 0.273 111 E C 0.409 176.509 176.600 -0.834 0.000 0.962 111 E CA 0.469 56.299 56.400 -0.949 0.000 1.015 111 E CB 0.405 29.857 29.700 -0.412 0.000 2.979 111 E HN 0.509 nan 8.360 nan 0.000 0.568 112 T N 1.509 115.770 114.554 -0.490 0.000 2.851 112 T HA 0.364 4.715 4.350 0.001 0.000 0.298 112 T C -0.590 173.716 174.700 -0.657 0.000 0.977 112 T CA -0.415 61.367 62.100 -0.529 0.000 1.126 112 T CB 1.113 69.666 68.868 -0.526 0.000 0.916 112 T HN 0.082 nan 8.240 nan 0.000 0.529 113 V N 4.105 123.525 119.914 -0.823 0.000 2.481 113 V HA 0.381 4.501 4.120 0.001 0.000 0.286 113 V C -0.903 174.681 176.094 -0.850 0.000 1.042 113 V CA -0.802 61.014 62.300 -0.806 0.000 0.928 113 V CB 0.689 31.855 31.823 -1.096 0.000 0.986 113 V HN 0.758 nan 8.190 nan 0.000 0.462 114 Y N 1.812 121.987 120.300 -0.208 0.000 2.328 114 Y HA 0.611 5.162 4.550 0.001 0.000 0.336 114 Y C 0.943 176.848 175.900 0.009 0.000 0.960 114 Y CA -0.558 57.503 58.100 -0.064 0.000 1.134 114 Y CB 1.653 40.106 38.460 -0.012 0.000 1.166 114 Y HN 0.772 nan 8.280 nan 0.000 0.464 115 G N 1.741 110.666 108.800 0.209 0.000 2.353 115 G HA2 0.229 4.189 3.960 0.001 0.000 0.239 115 G HA3 0.229 4.189 3.960 0.001 0.000 0.239 115 G C 0.779 175.791 174.900 0.187 0.000 1.295 115 G CA -0.373 44.848 45.100 0.202 0.000 0.884 115 G HN 0.634 nan 8.290 nan 0.000 0.537 116 V N 2.149 122.154 119.914 0.151 0.000 2.223 116 V HA -0.223 3.897 4.120 0.001 0.000 0.244 116 V C 2.915 179.103 176.094 0.156 0.000 1.045 116 V CA 2.183 64.558 62.300 0.125 0.000 1.000 116 V CB -0.791 31.077 31.823 0.075 0.000 0.635 116 V HN 0.894 nan 8.190 nan 0.000 0.445 117 C N 0.643 120.044 119.300 0.169 0.000 2.457 117 C HA -0.082 4.379 4.460 0.001 0.000 0.278 117 C C 3.341 178.477 174.990 0.244 0.000 1.309 117 C CA 1.238 60.395 59.018 0.231 0.000 1.735 117 C CB -1.068 26.823 27.740 0.253 0.000 1.992 117 C HN 0.789 nan 8.230 nan 0.000 0.493 118 S N -0.620 115.210 115.700 0.216 0.000 2.387 118 S HA -0.134 4.337 4.470 0.001 0.000 0.226 118 S C 1.642 176.286 174.600 0.073 0.000 1.026 118 S CA 2.038 60.321 58.200 0.138 0.000 0.972 118 S CB -0.941 62.370 63.200 0.186 0.000 0.814 118 S HN 0.640 nan 8.310 nan 0.000 0.477 119 T N 1.169 115.806 114.554 0.139 0.000 2.777 119 T HA -0.031 4.320 4.350 0.001 0.000 0.266 119 T C 1.428 176.227 174.700 0.164 0.000 1.040 119 T CA 1.375 63.558 62.100 0.138 0.000 1.141 119 T CB -0.629 68.364 68.868 0.208 0.000 0.868 119 T HN 0.580 nan 8.240 nan 0.000 0.444 120 Y N 1.962 122.294 120.300 0.053 0.000 2.081 120 Y HA -0.150 4.401 4.550 0.001 0.000 0.280 120 Y C 1.943 177.841 175.900 -0.002 0.000 1.163 120 Y CA 1.192 59.313 58.100 0.036 0.000 1.135 120 Y CB -0.710 37.765 38.460 0.024 0.000 0.970 120 Y HN 0.131 nan 8.280 nan 0.000 0.498 121 L N -0.321 120.777 121.223 -0.208 0.000 2.027 121 L HA -0.195 4.145 4.340 0.001 0.000 0.206 121 L C 2.614 179.306 176.870 -0.298 0.000 1.074 121 L CA 2.004 56.625 54.840 -0.366 0.000 0.745 121 L CB -0.992 40.897 42.059 -0.284 0.000 0.898 121 L HN 0.424 nan 8.230 nan 0.000 0.433 122 T N -4.475 109.916 114.554 -0.272 0.000 2.962 122 T HA -0.205 4.146 4.350 0.001 0.000 0.270 122 T C 1.222 175.667 174.700 -0.425 0.000 1.088 122 T CA 1.219 63.108 62.100 -0.351 0.000 1.127 122 T CB -0.489 68.133 68.868 -0.409 0.000 0.883 122 T HN 0.456 nan 8.240 nan 0.000 0.493 123 H N -0.530 118.474 119.070 -0.110 0.000 2.594 123 H HA 0.516 5.073 4.556 0.001 0.000 0.279 123 H C 0.382 175.632 175.328 -0.129 0.000 1.042 123 H CA -0.704 55.284 56.048 -0.100 0.000 1.177 123 H CB 0.322 30.042 29.762 -0.071 0.000 1.524 123 H HN 0.336 nan 8.280 nan 0.000 0.537 124 I N 1.854 122.340 120.570 -0.139 0.000 2.638 124 I HA -0.002 4.169 4.170 0.001 0.000 0.286 124 I C -0.104 175.934 176.117 -0.132 0.000 1.088 124 I CA -0.426 60.761 61.300 -0.187 0.000 1.397 124 I CB 0.652 38.420 38.000 -0.386 0.000 1.414 124 I HN 0.145 nan 8.210 nan 0.000 0.566 125 E N 7.746 127.890 120.200 -0.094 0.000 2.266 125 E HA 0.344 4.694 4.350 0.001 0.000 0.277 125 E C -2.283 174.264 176.600 -0.088 0.000 1.018 125 E CA -2.092 54.264 56.400 -0.073 0.000 0.840 125 E CB 0.714 30.389 29.700 -0.042 0.000 1.082 125 E HN 0.334 nan 8.360 nan 0.000 0.395 126 P HA -0.011 nan 4.420 nan 0.000 0.264 126 P C 0.724 177.992 177.300 -0.053 0.000 1.183 126 P CA 1.141 64.191 63.100 -0.082 0.000 0.763 126 P CB 0.406 32.065 31.700 -0.067 0.000 0.807 127 G N 1.522 110.295 108.800 -0.046 0.000 2.213 127 G HA2 -0.230 3.731 3.960 0.001 0.000 0.236 127 G HA3 -0.230 3.731 3.960 0.001 0.000 0.236 127 G C 0.418 175.307 174.900 -0.019 0.000 0.991 127 G CA -0.084 45.001 45.100 -0.026 0.000 0.629 127 G HN 0.582 nan 8.290 nan 0.000 0.517 128 S N 1.242 116.928 115.700 -0.023 0.000 2.564 128 S HA 0.444 4.915 4.470 0.001 0.000 0.278 128 S C 0.301 174.908 174.600 0.013 0.000 1.333 128 S CA -0.115 58.083 58.200 -0.004 0.000 1.048 128 S CB 1.192 64.385 63.200 -0.011 0.000 0.900 128 S HN 0.471 nan 8.310 nan 0.000 0.505 129 E N 1.161 121.370 120.200 0.016 0.000 2.266 129 E HA 0.496 4.846 4.350 0.001 0.000 0.277 129 E C -1.021 175.601 176.600 0.037 0.000 1.018 129 E CA -0.532 55.866 56.400 -0.003 0.000 0.840 129 E CB 1.217 30.891 29.700 -0.044 0.000 1.082 129 E HN 0.233 nan 8.360 nan 0.000 0.395 130 V N 2.870 122.785 119.914 0.002 0.000 2.841 130 V HA 0.225 4.346 4.120 0.001 0.000 0.310 130 V C -0.632 175.405 176.094 -0.095 0.000 1.090 130 V CA -1.023 61.297 62.300 0.033 0.000 0.930 130 V CB 2.101 33.964 31.823 0.067 0.000 1.014 130 V HN 0.575 nan 8.190 nan 0.000 0.425 131 K N 4.488 124.852 120.400 -0.061 0.000 2.285 131 K HA 0.624 4.944 4.320 0.001 0.000 0.286 131 K C -0.987 175.549 176.600 -0.107 0.000 1.072 131 K CA 0.002 56.228 56.287 -0.102 0.000 0.913 131 K CB 0.848 33.311 32.500 -0.062 0.000 1.067 131 K HN 0.487 nan 8.250 nan 0.000 0.479 132 I N 2.589 123.082 120.570 -0.130 0.000 2.433 132 I HA 0.228 4.399 4.170 0.001 0.000 0.292 132 I C 0.235 176.337 176.117 -0.025 0.000 1.001 132 I CA -0.656 60.573 61.300 -0.118 0.000 1.119 132 I CB 2.135 40.048 38.000 -0.145 0.000 1.289 132 I HN 0.626 nan 8.210 nan 0.000 0.438 133 T N 1.543 116.098 114.554 0.002 0.000 2.924 133 T HA 0.952 5.302 4.350 0.001 0.000 0.291 133 T C -0.005 174.731 174.700 0.061 0.000 1.045 133 T CA -0.235 61.912 62.100 0.078 0.000 1.015 133 T CB 2.238 71.141 68.868 0.058 0.000 1.103 133 T HN 1.133 nan 8.240 nan 0.000 0.496 134 G N 1.221 110.082 108.800 0.102 0.000 2.297 134 G HA2 0.208 4.168 3.960 0.001 0.000 0.209 134 G HA3 0.208 4.168 3.960 0.001 0.000 0.209 134 G C -3.224 171.724 174.900 0.081 0.000 1.267 134 G CA -0.392 44.743 45.100 0.059 0.000 1.127 134 G HN 0.832 nan 8.290 nan 0.000 0.498 135 P HA 0.541 nan 4.420 nan 0.000 0.276 135 P C -0.104 177.210 177.300 0.023 0.000 1.261 135 P CA 0.202 63.320 63.100 0.029 0.000 0.800 135 P CB 1.576 33.312 31.700 0.060 0.000 1.066 136 V N -4.301 115.620 119.914 0.011 0.000 2.962 136 V HA 0.967 5.087 4.120 0.001 0.000 0.313 136 V C -0.274 175.833 176.094 0.021 0.000 1.099 136 V CA -0.384 61.923 62.300 0.013 0.000 0.971 136 V CB 1.009 32.833 31.823 0.002 0.000 1.028 136 V HN 1.058 nan 8.190 nan 0.000 0.430 137 G N 2.355 111.173 108.800 0.029 0.000 2.885 137 G HA2 0.042 4.002 3.960 0.001 0.000 0.685 137 G HA3 0.042 4.002 3.960 0.001 0.000 0.685 137 G C -0.651 174.284 174.900 0.058 0.000 1.216 137 G CA -0.134 44.993 45.100 0.045 0.000 0.790 137 G HN 1.044 nan 8.290 nan 0.000 0.631 138 K N 0.016 120.458 120.400 0.070 0.000 2.554 138 K HA 0.163 4.484 4.320 0.001 0.000 0.211 138 K C 1.243 177.915 176.600 0.121 0.000 1.226 138 K CA 0.454 56.789 56.287 0.081 0.000 1.025 138 K CB 1.153 33.688 32.500 0.058 0.000 1.021 138 K HN 0.488 nan 8.250 nan 0.000 0.600 139 E N 0.461 120.746 120.200 0.141 0.000 2.481 139 E HA 0.102 4.453 4.350 0.001 0.000 0.198 139 E C 0.774 177.572 176.600 0.329 0.000 1.027 139 E CA 0.438 56.954 56.400 0.193 0.000 0.900 139 E CB 0.480 30.257 29.700 0.127 0.000 0.993 139 E HN -0.037 nan 8.360 nan 0.000 0.482 140 M N 1.265 121.028 119.600 0.273 0.000 2.692 140 M HA 0.305 4.785 4.480 0.001 0.000 0.372 140 M C -0.681 175.762 176.300 0.240 0.000 1.192 140 M CA -0.183 55.301 55.300 0.306 0.000 0.928 140 M CB 0.306 33.071 32.600 0.275 0.000 1.366 140 M HN 0.068 nan 8.290 nan 0.000 0.517 141 L N 0.831 122.159 121.223 0.175 0.000 2.371 141 L HA 0.360 4.701 4.340 0.001 0.000 0.272 141 L C 0.059 176.886 176.870 -0.072 0.000 1.124 141 L CA -0.779 54.096 54.840 0.059 0.000 0.816 141 L CB 0.763 42.862 42.059 0.067 0.000 1.129 141 L HN 0.084 nan 8.230 nan 0.000 0.448 142 L N 5.248 126.320 121.223 -0.252 0.000 2.371 142 L HA 0.380 4.721 4.340 0.001 0.000 0.272 142 L C -1.863 174.844 176.870 -0.271 0.000 1.124 142 L CA -1.229 53.358 54.840 -0.421 0.000 0.816 142 L CB 0.371 42.090 42.059 -0.566 0.000 1.129 142 L HN 0.365 nan 8.230 nan 0.000 0.448 143 P HA 0.067 nan 4.420 nan 0.000 0.268 143 P C -0.481 176.770 177.300 -0.082 0.000 1.205 143 P CA -0.164 62.820 63.100 -0.193 0.000 0.771 143 P CB 0.669 32.182 31.700 -0.312 0.000 0.858 144 D N 0.008 120.396 120.400 -0.020 0.000 2.310 144 D HA -0.099 4.541 4.640 0.001 0.000 0.212 144 D C 0.344 176.765 176.300 0.202 0.000 0.965 144 D CA 1.139 55.166 54.000 0.046 0.000 0.879 144 D CB -0.066 40.754 40.800 0.033 0.000 0.921 144 D HN 0.486 nan 8.370 nan 0.000 0.510 145 D N 0.742 121.238 120.400 0.161 0.000 2.338 145 D HA 0.032 4.672 4.640 0.001 0.000 0.255 145 D C -1.787 174.626 176.300 0.190 0.000 1.237 145 D CA -1.744 52.344 54.000 0.147 0.000 0.883 145 D CB 1.542 42.407 40.800 0.107 0.000 1.087 145 D HN -0.081 nan 8.370 nan 0.000 0.485 146 P HA -0.017 nan 4.420 nan 0.000 0.233 146 P C 0.112 177.251 177.300 -0.270 0.000 1.167 146 P CA 0.714 63.718 63.100 -0.161 0.000 0.770 146 P CB 0.256 31.783 31.700 -0.287 0.000 0.837 147 E N -0.674 119.446 120.200 -0.134 0.000 2.463 147 E HA 0.262 4.612 4.350 0.001 0.000 0.193 147 E C 0.534 177.104 176.600 -0.051 0.000 1.041 147 E CA -0.403 55.900 56.400 -0.161 0.000 0.879 147 E CB 0.147 29.798 29.700 -0.081 0.000 0.997 147 E HN 0.139 nan 8.360 nan 0.000 0.478 148 A N 1.642 124.501 122.820 0.065 0.000 2.445 148 A HA 0.149 4.469 4.320 0.001 0.000 0.242 148 A C -0.123 177.626 177.584 0.276 0.000 1.075 148 A CA -0.145 52.011 52.037 0.198 0.000 0.777 148 A CB 0.078 19.218 19.000 0.233 0.000 1.013 148 A HN 0.179 nan 8.150 nan 0.000 0.493 149 N N -0.233 118.654 118.700 0.311 0.000 2.479 149 N HA 0.478 5.219 4.740 0.001 0.000 0.285 149 N C -1.284 174.465 175.510 0.399 0.000 1.075 149 N CA -0.469 52.817 53.050 0.394 0.000 0.967 149 N CB 1.650 40.369 38.487 0.386 0.000 1.137 149 N HN 0.329 nan 8.380 nan 0.000 0.472 150 V N 3.521 123.662 119.914 0.379 0.000 2.409 150 V HA 0.359 4.479 4.120 0.001 0.000 0.290 150 V C -0.199 176.059 176.094 0.274 0.000 1.017 150 V CA -0.610 61.872 62.300 0.304 0.000 0.841 150 V CB 0.829 32.723 31.823 0.118 0.000 1.003 150 V HN 0.578 nan 8.190 nan 0.000 0.426 151 I N 5.673 126.419 120.570 0.293 0.000 2.331 151 I HA 0.486 4.656 4.170 0.001 0.000 0.292 151 I C -0.085 176.150 176.117 0.196 0.000 0.998 151 I CA -0.081 61.343 61.300 0.208 0.000 1.267 151 I CB 1.405 39.499 38.000 0.156 0.000 1.386 151 I HN 0.465 nan 8.210 nan 0.000 0.476 152 M N 7.695 127.376 119.600 0.136 0.000 2.134 152 M HA 0.475 4.955 4.480 0.001 0.000 0.310 152 M C -1.207 175.134 176.300 0.067 0.000 0.966 152 M CA -0.290 55.095 55.300 0.141 0.000 0.922 152 M CB 1.665 34.359 32.600 0.156 0.000 1.537 152 M HN 0.352 nan 8.290 nan 0.000 0.424 153 L N 3.368 124.626 121.223 0.058 0.000 2.318 153 L HA 0.883 5.224 4.340 0.001 0.000 0.277 153 L C -0.391 176.533 176.870 0.090 0.000 1.008 153 L CA -0.594 54.276 54.840 0.050 0.000 0.846 153 L CB 1.223 43.290 42.059 0.013 0.000 1.220 153 L HN 0.770 nan 8.230 nan 0.000 0.423 154 A N 1.900 124.812 122.820 0.154 0.000 2.414 154 A HA 0.879 5.199 4.320 0.001 0.000 0.306 154 A C -0.250 177.552 177.584 0.363 0.000 1.054 154 A CA -0.524 51.627 52.037 0.190 0.000 0.724 154 A CB 1.818 20.863 19.000 0.074 0.000 1.267 154 A HN 0.577 nan 8.150 nan 0.000 0.418 155 T N -0.341 114.378 114.554 0.275 0.000 2.841 155 T HA 0.706 5.057 4.350 0.001 0.000 0.283 155 T C 0.811 175.685 174.700 0.290 0.000 1.000 155 T CA 0.380 62.645 62.100 0.275 0.000 0.977 155 T CB 1.152 70.098 68.868 0.131 0.000 0.979 155 T HN 2.601 nan 8.240 nan 0.000 0.446 156 G N 3.226 112.215 108.800 0.314 0.000 2.622 156 G HA2 -0.397 3.564 3.960 0.001 0.000 0.307 156 G HA3 -0.397 3.564 3.960 0.001 0.000 0.307 156 G C 1.175 176.288 174.900 0.355 0.000 1.226 156 G CA 1.452 46.713 45.100 0.269 0.000 0.997 156 G HN 1.912 nan 8.290 nan 0.000 0.551 157 T N -0.527 114.192 114.554 0.274 0.000 3.051 157 T HA 0.256 4.606 4.350 0.001 0.000 0.269 157 T C 2.395 177.252 174.700 0.262 0.000 1.127 157 T CA 1.499 63.764 62.100 0.275 0.000 1.107 157 T CB -0.406 68.635 68.868 0.288 0.000 0.898 157 T HN 1.751 nan 8.240 nan 0.000 0.517 158 G N 1.345 110.291 108.800 0.245 0.000 2.564 158 G HA2 -0.093 3.867 3.960 0.001 0.000 0.216 158 G HA3 -0.093 3.867 3.960 0.001 0.000 0.216 158 G C 1.226 176.163 174.900 0.062 0.000 1.124 158 G CA 0.394 45.590 45.100 0.161 0.000 0.764 158 G HN 0.532 nan 8.290 nan 0.000 0.550 159 I N 1.300 121.898 120.570 0.047 0.000 2.700 159 I HA 0.030 4.201 4.170 0.001 0.000 0.261 159 I C 2.731 178.734 176.117 -0.191 0.000 1.219 159 I CA 0.560 61.753 61.300 -0.179 0.000 1.463 159 I CB -0.245 37.613 38.000 -0.236 0.000 1.092 159 I HN 0.172 nan 8.210 nan 0.000 0.452 160 A N 2.027 124.796 122.820 -0.085 0.000 1.851 160 A HA -0.097 4.223 4.320 0.001 0.000 0.216 160 A C 0.129 177.509 177.584 -0.340 0.000 1.195 160 A CA 2.049 53.993 52.037 -0.155 0.000 0.622 160 A CB -2.231 16.749 19.000 -0.034 0.000 0.831 160 A HN 0.424 nan 8.150 nan 0.000 0.444 161 P HA -0.142 nan 4.420 nan 0.000 0.221 161 P C 1.362 177.931 177.300 -1.219 0.000 1.150 161 P CA 1.171 63.878 63.100 -0.655 0.000 0.800 161 P CB -0.249 31.204 31.700 -0.412 0.000 0.787 162 M N -0.250 118.892 119.600 -0.763 0.000 2.159 162 M HA -0.082 4.398 4.480 0.001 0.000 0.263 162 M C 2.411 178.381 176.300 -0.551 0.000 1.063 162 M CA 1.380 56.327 55.300 -0.589 0.000 1.110 162 M CB -1.829 30.614 32.600 -0.262 0.000 1.374 162 M HN -0.028 nan 8.290 nan 0.000 0.411 163 R N 0.611 120.726 120.500 -0.642 0.000 2.091 163 R HA -0.155 4.186 4.340 0.001 0.000 0.238 163 R C 2.303 178.157 176.300 -0.744 0.000 1.136 163 R CA 2.247 57.809 56.100 -0.896 0.000 0.959 163 R CB -0.296 29.251 30.300 -1.255 0.000 0.856 163 R HN 0.560 nan 8.270 nan 0.000 0.437 164 T N -1.527 112.641 114.554 -0.643 0.000 2.788 164 T HA -0.144 4.206 4.350 0.001 0.000 0.268 164 T C 1.662 176.222 174.700 -0.233 0.000 1.044 164 T CA 1.098 62.949 62.100 -0.415 0.000 1.139 164 T CB -0.414 68.227 68.868 -0.379 0.000 0.867 164 T HN 0.241 nan 8.240 nan 0.000 0.454 165 Y N 1.617 121.747 120.300 -0.283 0.000 2.133 165 Y HA 0.264 4.815 4.550 0.001 0.000 0.287 165 Y C 2.502 178.240 175.900 -0.270 0.000 1.134 165 Y CA -0.184 57.718 58.100 -0.329 0.000 1.133 165 Y CB -1.125 37.077 38.460 -0.429 0.000 0.987 165 Y HN 0.192 nan 8.280 nan 0.000 0.502 166 L N -2.057 119.156 121.223 -0.016 0.000 2.141 166 L HA -0.204 4.136 4.340 0.001 0.000 0.209 166 L C 2.447 179.443 176.870 0.209 0.000 1.094 166 L CA 0.972 55.833 54.840 0.035 0.000 0.763 166 L CB -0.488 41.630 42.059 0.099 0.000 0.908 166 L HN 0.374 nan 8.230 nan 0.000 0.437 167 W N 0.329 121.522 121.300 -0.178 0.000 2.409 167 W HA -0.164 4.496 4.660 0.001 0.000 0.299 167 W C 2.818 179.279 176.519 -0.096 0.000 1.203 167 W CA 0.456 57.733 57.345 -0.113 0.000 1.298 167 W CB -0.056 29.335 29.460 -0.114 0.000 1.127 167 W HN 0.150 nan 8.180 nan 0.000 0.528 168 R N 0.416 120.985 120.500 0.114 0.000 2.096 168 R HA -0.179 4.161 4.340 0.001 0.000 0.235 168 R C 2.155 178.446 176.300 -0.013 0.000 1.127 168 R CA 1.658 57.781 56.100 0.037 0.000 0.968 168 R CB -0.420 29.848 30.300 -0.053 0.000 0.861 168 R HN 0.130 nan 8.270 nan 0.000 0.440 169 M N -1.101 118.354 119.600 -0.242 0.000 2.200 169 M HA -0.055 4.425 4.480 0.001 0.000 0.265 169 M C 0.808 176.686 176.300 -0.704 0.000 1.066 169 M CA 1.542 56.436 55.300 -0.676 0.000 1.127 169 M CB 0.220 31.863 32.600 -1.594 0.000 1.379 169 M HN 0.124 nan 8.290 nan 0.000 0.420 170 F N -1.267 118.548 119.950 -0.224 0.000 2.834 170 F HA 0.262 4.789 4.527 0.001 0.000 0.332 170 F C 0.495 176.190 175.800 -0.174 0.000 1.056 170 F CA -0.569 57.235 58.000 -0.327 0.000 1.178 170 F CB 0.244 38.990 39.000 -0.422 0.000 1.037 170 F HN -0.319 nan 8.300 nan 0.000 0.580 171 K N 1.955 122.335 120.400 -0.034 0.000 2.368 171 K HA 0.027 4.348 4.320 0.001 0.000 0.282 171 K C 0.552 177.150 176.600 -0.003 0.000 1.035 171 K CA 0.157 56.384 56.287 -0.100 0.000 0.973 171 K CB 0.729 33.119 32.500 -0.184 0.000 0.957 171 K HN 0.035 nan 8.250 nan 0.000 0.474 172 D N 2.325 122.731 120.400 0.009 0.000 2.116 172 D HA -0.201 4.440 4.640 0.001 0.000 0.193 172 D C 1.512 177.818 176.300 0.011 0.000 0.998 172 D CA 1.824 55.842 54.000 0.030 0.000 0.836 172 D CB 0.150 40.959 40.800 0.015 0.000 0.951 172 D HN 0.652 nan 8.370 nan 0.000 0.449 173 A N 0.878 123.693 122.820 -0.008 0.000 1.968 173 A HA -0.139 4.181 4.320 0.001 0.000 0.217 173 A C 2.049 179.621 177.584 -0.019 0.000 1.169 173 A CA 1.041 53.069 52.037 -0.015 0.000 0.638 173 A CB -0.153 18.838 19.000 -0.014 0.000 0.812 173 A HN 0.045 nan 8.150 nan 0.000 0.446 174 E N 0.251 120.457 120.200 0.010 0.000 2.047 174 E HA -0.144 4.207 4.350 0.001 0.000 0.191 174 E C 2.207 178.831 176.600 0.039 0.000 0.987 174 E CA 0.885 57.311 56.400 0.044 0.000 0.799 174 E CB -0.352 29.400 29.700 0.087 0.000 0.752 174 E HN 0.593 nan 8.360 nan 0.000 0.449 175 R N 0.548 121.070 120.500 0.036 0.000 2.105 175 R HA -0.092 4.248 4.340 0.001 0.000 0.239 175 R C 2.254 178.567 176.300 0.023 0.000 1.135 175 R CA 1.262 57.384 56.100 0.038 0.000 0.967 175 R CB -0.310 30.018 30.300 0.047 0.000 0.861 175 R HN 0.081 nan 8.270 nan 0.000 0.442 176 A N 0.722 123.545 122.820 0.006 0.000 2.014 176 A HA 0.051 4.372 4.320 0.001 0.000 0.218 176 A C 2.116 179.681 177.584 -0.032 0.000 1.163 176 A CA 1.369 53.400 52.037 -0.009 0.000 0.652 176 A CB -0.139 18.852 19.000 -0.015 0.000 0.808 176 A HN 0.369 nan 8.150 nan 0.000 0.449 177 A N -0.682 122.102 122.820 -0.060 0.000 2.195 177 A HA 0.167 4.487 4.320 0.001 0.000 0.210 177 A C 0.416 177.967 177.584 -0.055 0.000 1.165 177 A CA 0.042 52.001 52.037 -0.131 0.000 0.806 177 A CB 0.066 18.863 19.000 -0.338 0.000 0.847 177 A HN 0.376 nan 8.150 nan 0.000 0.482 178 N N 0.310 119.025 118.700 0.025 0.000 2.851 178 N HA 0.258 4.999 4.740 0.001 0.000 0.248 178 N C -2.536 173.021 175.510 0.079 0.000 1.221 178 N CA -1.306 51.799 53.050 0.093 0.000 0.847 178 N CB 1.150 39.736 38.487 0.166 0.000 1.150 178 N HN 0.013 nan 8.380 nan 0.000 0.507 179 P HA -0.129 nan 4.420 nan 0.000 0.216 179 P C 0.895 178.225 177.300 0.049 0.000 1.150 179 P CA 1.359 64.482 63.100 0.038 0.000 0.837 179 P CB 0.490 32.205 31.700 0.026 0.000 0.786 180 E N -2.484 117.760 120.200 0.074 0.000 2.481 180 E HA -0.058 4.293 4.350 0.001 0.000 0.195 180 E C 0.042 176.731 176.600 0.149 0.000 1.047 180 E CA 0.390 56.841 56.400 0.086 0.000 0.867 180 E CB -0.176 29.571 29.700 0.078 0.000 0.858 180 E HN 0.370 nan 8.360 nan 0.000 0.513 181 Y N 2.314 122.618 120.300 0.007 0.000 2.749 181 Y HA 0.172 4.722 4.550 0.001 0.000 0.343 181 Y C -0.671 175.236 175.900 0.011 0.000 1.015 181 Y CA -0.786 57.319 58.100 0.008 0.000 1.270 181 Y CB 0.471 38.928 38.460 -0.005 0.000 1.097 181 Y HN -0.251 nan 8.280 nan 0.000 0.571 182 Q N 6.086 125.744 119.800 -0.236 0.000 2.509 182 Q HA 0.145 4.486 4.340 0.001 0.000 0.236 182 Q C -0.888 174.911 176.000 -0.335 0.000 1.073 182 Q CA -0.616 55.059 55.803 -0.213 0.000 0.867 182 Q CB 0.986 29.667 28.738 -0.094 0.000 1.181 182 Q HN 0.706 nan 8.270 nan 0.000 0.526 183 F N 3.328 122.889 119.950 -0.649 0.000 2.543 183 F HA -0.011 4.516 4.527 0.001 0.000 0.375 183 F C 1.049 176.667 175.800 -0.305 0.000 1.075 183 F CA 0.596 58.207 58.000 -0.648 0.000 1.225 183 F CB 0.568 39.121 39.000 -0.746 0.000 1.099 183 F HN 0.358 nan 8.300 nan 0.000 0.561 184 K N 3.640 123.535 120.400 -0.842 0.000 2.520 184 K HA 0.378 4.698 4.320 0.001 0.000 0.206 184 K C 0.741 176.958 176.600 -0.638 0.000 1.122 184 K CA -0.010 55.963 56.287 -0.523 0.000 1.045 184 K CB 0.291 32.632 32.500 -0.264 0.000 0.932 184 K HN 0.674 nan 8.250 nan 0.000 0.571 185 G N 1.302 109.297 108.800 -1.341 0.000 2.514 185 G HA2 0.260 4.220 3.960 0.001 0.000 0.245 185 G HA3 0.260 4.220 3.960 0.001 0.000 0.245 185 G C -1.106 173.734 174.900 -0.101 0.000 1.488 185 G CA -0.450 44.249 45.100 -0.669 0.000 1.063 185 G HN 0.213 nan 8.290 nan 0.000 0.557 186 F N 0.789 120.827 119.950 0.147 0.000 2.539 186 F HA 0.593 5.120 4.527 0.000 0.000 0.318 186 F C 0.004 176.122 175.800 0.529 0.000 1.135 186 F CA -1.100 57.110 58.000 0.351 0.000 0.915 186 F CB 2.075 41.196 39.000 0.202 0.000 1.176 186 F HN 0.537 nan 8.300 nan 0.000 0.440 187 S N 4.643 120.290 115.700 -0.089 0.000 2.566 187 S HA 0.694 5.164 4.470 0.001 0.000 0.298 187 S C -1.896 172.530 174.600 -0.289 0.000 1.083 187 S CA -0.607 57.576 58.200 -0.030 0.000 0.978 187 S CB 2.115 65.441 63.200 0.210 0.000 1.073 187 S HN 0.794 nan 8.310 nan 0.000 0.491 188 W N 3.468 124.621 121.300 -0.245 0.000 2.802 188 W HA 0.546 5.207 4.660 0.001 0.000 0.331 188 W C -2.329 174.177 176.519 -0.022 0.000 1.021 188 W CA -1.775 55.417 57.345 -0.254 0.000 1.259 188 W CB 1.231 30.598 29.460 -0.155 0.000 1.323 188 W HN 0.731 nan 8.180 nan 0.000 0.432 189 L N 7.333 128.758 121.223 0.336 0.000 2.264 189 L HA 0.620 4.961 4.340 0.001 0.000 0.289 189 L C -1.035 175.931 176.870 0.160 0.000 1.044 189 L CA -0.442 54.542 54.840 0.241 0.000 0.807 189 L CB 1.279 43.562 42.059 0.373 0.000 1.192 189 L HN 0.101 nan 8.230 nan 0.000 0.425 190 V N 6.256 126.194 119.914 0.040 0.000 2.350 190 V HA 0.390 4.510 4.120 0.001 0.000 0.276 190 V C -0.563 175.697 176.094 0.276 0.000 1.028 190 V CA -0.423 61.933 62.300 0.093 0.000 0.860 190 V CB 0.884 32.666 31.823 -0.069 0.000 0.990 190 V HN 0.608 nan 8.190 nan 0.000 0.453 191 F N 3.967 124.023 119.950 0.176 0.000 2.507 191 F HA 0.816 5.344 4.527 0.001 0.000 0.328 191 F C 0.374 176.308 175.800 0.224 0.000 1.136 191 F CA -1.518 56.617 58.000 0.225 0.000 0.930 191 F CB 1.686 40.885 39.000 0.331 0.000 1.166 191 F HN 0.527 nan 8.300 nan 0.000 0.436 192 G N 5.622 114.531 108.800 0.182 0.000 2.370 192 G HA2 0.601 4.562 3.960 0.001 0.000 0.317 192 G HA3 0.601 4.562 3.960 0.001 0.000 0.317 192 G C -1.494 173.279 174.900 -0.212 0.000 1.162 192 G CA -0.546 44.550 45.100 -0.005 0.000 0.922 192 G HN 0.925 nan 8.290 nan 0.000 0.454 193 V N 0.337 120.078 119.914 -0.288 0.000 3.159 193 V HA 0.724 4.845 4.120 0.001 0.000 0.308 193 V C -2.195 173.805 176.094 -0.156 0.000 1.190 193 V CA -2.046 60.091 62.300 -0.271 0.000 1.037 193 V CB 2.268 33.807 31.823 -0.472 0.000 1.060 193 V HN 0.396 nan 8.190 nan 0.000 0.437 194 P HA 0.079 nan 4.420 nan 0.000 0.222 194 P C 0.541 177.786 177.300 -0.092 0.000 1.153 194 P CA 1.612 64.673 63.100 -0.066 0.000 0.798 194 P CB 0.177 31.866 31.700 -0.018 0.000 0.796 195 T N -5.982 108.503 114.554 -0.115 0.000 2.841 195 T HA 0.359 4.709 4.350 0.001 0.000 0.296 195 T C 0.896 175.502 174.700 -0.156 0.000 1.166 195 T CA -0.366 61.667 62.100 -0.110 0.000 1.007 195 T CB 1.052 69.876 68.868 -0.073 0.000 1.253 195 T HN -0.317 nan 8.240 nan 0.000 0.511 196 T N 1.971 116.441 114.554 -0.141 0.000 2.821 196 T HA 0.064 4.415 4.350 0.001 0.000 0.267 196 T C -0.951 173.671 174.700 -0.130 0.000 1.046 196 T CA 1.472 63.471 62.100 -0.169 0.000 1.139 196 T CB -1.144 67.653 68.868 -0.118 0.000 0.871 196 T HN 0.586 nan 8.240 nan 0.000 0.454 197 P HA 0.006 nan 4.420 nan 0.000 0.225 197 P C 0.587 177.841 177.300 -0.076 0.000 1.148 197 P CA 0.985 64.045 63.100 -0.066 0.000 0.779 197 P CB -0.267 31.406 31.700 -0.045 0.000 0.780 198 N N -0.710 117.928 118.700 -0.103 0.000 2.398 198 N HA 0.087 4.827 4.740 0.001 0.000 0.188 198 N C 0.417 175.839 175.510 -0.147 0.000 1.122 198 N CA -0.100 52.886 53.050 -0.108 0.000 0.866 198 N CB -0.380 38.041 38.487 -0.110 0.000 0.970 198 N HN 0.135 nan 8.380 nan 0.000 0.462 199 I N 2.424 122.890 120.570 -0.174 0.000 2.573 199 I HA -0.029 4.142 4.170 0.001 0.000 0.295 199 I C -0.154 176.026 176.117 0.104 0.000 1.141 199 I CA -0.026 61.202 61.300 -0.121 0.000 1.364 199 I CB -0.165 37.701 38.000 -0.222 0.000 1.447 199 I HN 0.000 nan 8.210 nan 0.000 0.571 200 L N 7.793 129.162 121.223 0.244 0.000 2.499 200 L HA -0.004 4.337 4.340 0.001 0.000 0.273 200 L C 0.218 177.171 176.870 0.139 0.000 1.195 200 L CA -0.178 54.680 54.840 0.029 0.000 0.882 200 L CB -0.419 41.658 42.059 0.031 0.000 1.133 200 L HN 0.592 nan 8.230 nan 0.000 0.483 201 Y N 0.675 121.074 120.300 0.165 0.000 4.177 201 Y HA -0.333 4.217 4.550 0.001 0.000 0.227 201 Y C 1.703 177.748 175.900 0.242 0.000 1.154 201 Y CA 1.006 59.212 58.100 0.178 0.000 1.887 201 Y CB -1.907 36.644 38.460 0.152 0.000 1.594 201 Y HN 0.651 nan 8.280 nan 0.000 0.668 202 K N 0.760 121.334 120.400 0.290 0.000 2.034 202 K HA -0.293 4.027 4.320 0.001 0.000 0.214 202 K C 1.569 178.330 176.600 0.269 0.000 1.051 202 K CA 2.364 58.822 56.287 0.285 0.000 0.931 202 K CB -0.040 32.548 32.500 0.147 0.000 0.715 202 K HN 0.487 nan 8.250 nan 0.000 0.446 203 E N 0.538 120.858 120.200 0.200 0.000 2.110 203 E HA -0.155 4.195 4.350 0.001 0.000 0.193 203 E C 1.845 178.538 176.600 0.154 0.000 0.988 203 E CA 1.620 58.111 56.400 0.153 0.000 0.804 203 E CB 0.070 29.835 29.700 0.108 0.000 0.745 203 E HN 0.432 nan 8.360 nan 0.000 0.458 204 E N -0.209 120.111 120.200 0.200 0.000 2.158 204 E HA -0.058 4.293 4.350 0.001 0.000 0.191 204 E C 1.952 178.625 176.600 0.121 0.000 0.982 204 E CA 0.381 56.853 56.400 0.120 0.000 0.823 204 E CB 0.034 29.832 29.700 0.163 0.000 0.766 204 E HN 0.192 nan 8.360 nan 0.000 0.468 205 L N 0.975 122.375 121.223 0.296 0.000 2.027 205 L HA -0.177 4.164 4.340 0.001 0.000 0.206 205 L C 2.223 179.286 176.870 0.321 0.000 1.074 205 L CA 1.279 56.324 54.840 0.341 0.000 0.745 205 L CB -0.293 42.054 42.059 0.480 0.000 0.898 205 L HN 0.080 nan 8.230 nan 0.000 0.433 206 E N -0.324 120.039 120.200 0.273 0.000 2.204 206 E HA -0.225 4.126 4.350 0.001 0.000 0.194 206 E C 2.034 178.707 176.600 0.122 0.000 0.989 206 E CA 0.667 57.188 56.400 0.202 0.000 0.824 206 E CB 0.004 29.823 29.700 0.197 0.000 0.756 206 E HN 0.462 nan 8.360 nan 0.000 0.477 207 E N 0.880 121.132 120.200 0.085 0.000 2.051 207 E HA -0.177 4.173 4.350 0.001 0.000 0.192 207 E C 2.122 178.721 176.600 -0.002 0.000 0.991 207 E CA 0.726 57.138 56.400 0.020 0.000 0.799 207 E CB 0.029 29.719 29.700 -0.016 0.000 0.748 207 E HN 0.229 nan 8.360 nan 0.000 0.449 208 I N 0.886 121.450 120.570 -0.011 0.000 2.226 208 I HA -0.302 3.868 4.170 0.001 0.000 0.245 208 I C 2.824 178.972 176.117 0.052 0.000 1.100 208 I CA 1.223 62.480 61.300 -0.072 0.000 1.374 208 I CB -0.280 37.532 38.000 -0.312 0.000 1.057 208 I HN 0.226 nan 8.210 nan 0.000 0.413 209 Q N 0.418 120.376 119.800 0.265 0.000 2.170 209 Q HA -0.238 4.102 4.340 0.001 0.000 0.203 209 Q C 2.259 178.298 176.000 0.064 0.000 0.976 209 Q CA 1.275 57.222 55.803 0.240 0.000 0.858 209 Q CB 0.089 28.895 28.738 0.113 0.000 0.907 209 Q HN 0.476 nan 8.270 nan 0.000 0.433 210 Q N 0.381 120.199 119.800 0.030 0.000 2.079 210 Q HA -0.138 4.202 4.340 0.001 0.000 0.200 210 Q C 1.807 177.759 176.000 -0.080 0.000 0.974 210 Q CA 1.346 57.137 55.803 -0.020 0.000 0.840 210 Q CB 0.071 28.799 28.738 -0.017 0.000 0.898 210 Q HN 0.389 nan 8.270 nan 0.000 0.430 211 K N -0.788 119.533 120.400 -0.133 0.000 2.167 211 K HA -0.070 4.250 4.320 0.001 0.000 0.203 211 K C 0.140 176.428 176.600 -0.521 0.000 1.052 211 K CA 0.699 56.775 56.287 -0.352 0.000 0.956 211 K CB 0.286 32.513 32.500 -0.455 0.000 0.735 211 K HN 0.116 nan 8.250 nan 0.000 0.451 212 Y N 0.330 120.562 120.300 -0.114 0.000 2.495 212 Y HA 0.182 4.732 4.550 0.001 0.000 0.362 212 Y C -1.986 173.899 175.900 -0.025 0.000 0.956 212 Y CA -2.217 55.825 58.100 -0.096 0.000 1.127 212 Y CB 0.972 39.252 38.460 -0.301 0.000 1.173 212 Y HN 0.014 nan 8.280 nan 0.000 0.639 213 P HA -0.115 nan 4.420 nan 0.000 0.223 213 P C 0.474 177.843 177.300 0.116 0.000 1.151 213 P CA 1.465 64.603 63.100 0.064 0.000 0.787 213 P CB 0.642 32.349 31.700 0.011 0.000 0.788 214 D N -0.729 119.767 120.400 0.159 0.000 2.350 214 D HA 0.024 4.665 4.640 0.001 0.000 0.213 214 D C 0.992 177.510 176.300 0.363 0.000 1.031 214 D CA 0.546 54.660 54.000 0.189 0.000 0.861 214 D CB -0.119 40.755 40.800 0.122 0.000 0.926 214 D HN 0.306 nan 8.370 nan 0.000 0.520 215 N N -0.975 117.972 118.700 0.413 0.000 2.210 215 N HA 0.083 4.824 4.740 0.001 0.000 0.203 215 N C -0.568 175.257 175.510 0.525 0.000 1.175 215 N CA -0.171 53.209 53.050 0.550 0.000 0.894 215 N CB 1.121 39.971 38.487 0.605 0.000 1.041 215 N HN -0.076 nan 8.380 nan 0.000 0.506 216 F N 1.400 121.397 119.950 0.078 0.000 2.573 216 F HA 0.485 5.012 4.527 0.001 0.000 0.316 216 F C -1.131 174.610 175.800 -0.098 0.000 1.148 216 F CA -1.219 56.717 58.000 -0.107 0.000 0.940 216 F CB 1.317 40.150 39.000 -0.278 0.000 1.214 216 F HN -0.314 nan 8.300 nan 0.000 0.448 217 R N 5.899 125.948 120.500 -0.751 0.000 2.562 217 R HA 0.762 5.102 4.340 0.001 0.000 0.298 217 R C -2.184 173.499 176.300 -1.028 0.000 0.961 217 R CA -0.908 54.723 56.100 -0.780 0.000 0.881 217 R CB 1.701 31.568 30.300 -0.721 0.000 1.159 217 R HN 0.728 nan 8.270 nan 0.000 0.450 218 L N 2.997 123.757 121.223 -0.772 0.000 2.325 218 L HA 0.515 4.856 4.340 0.001 0.000 0.281 218 L C -1.403 175.270 176.870 -0.329 0.000 1.004 218 L CA 0.147 54.660 54.840 -0.546 0.000 0.823 218 L CB 2.286 44.051 42.059 -0.490 0.000 1.236 218 L HN 0.652 nan 8.230 nan 0.000 0.415 219 T N 4.557 119.042 114.554 -0.114 0.000 2.841 219 T HA 0.534 4.884 4.350 0.001 0.000 0.285 219 T C -1.178 173.537 174.700 0.026 0.000 0.991 219 T CA -0.185 61.903 62.100 -0.019 0.000 0.966 219 T CB 0.672 69.693 68.868 0.254 0.000 0.962 219 T HN 0.237 nan 8.240 nan 0.000 0.438 220 Y N 1.230 121.628 120.300 0.164 0.000 2.387 220 Y HA 0.663 5.214 4.550 0.001 0.000 0.330 220 Y C 0.316 176.269 175.900 0.088 0.000 1.133 220 Y CA -1.764 56.412 58.100 0.127 0.000 1.152 220 Y CB 1.350 39.860 38.460 0.083 0.000 1.215 220 Y HN 0.745 nan 8.280 nan 0.000 0.466 221 A N 4.413 127.367 122.820 0.224 0.000 2.323 221 A HA 0.717 5.037 4.320 0.001 0.000 0.305 221 A C -0.994 176.585 177.584 -0.007 0.000 1.275 221 A CA -0.539 51.557 52.037 0.097 0.000 0.804 221 A CB -0.330 18.727 19.000 0.096 0.000 1.152 221 A HN 0.724 nan 8.150 nan 0.000 0.487 222 I N 3.268 123.812 120.570 -0.044 0.000 2.405 222 I HA 0.135 4.305 4.170 0.001 0.000 0.280 222 I C 1.472 177.501 176.117 -0.147 0.000 1.027 222 I CA -0.338 60.897 61.300 -0.107 0.000 1.161 222 I CB 1.784 39.725 38.000 -0.097 0.000 1.300 222 I HN 0.752 nan 8.210 nan 0.000 0.463 223 S N 5.185 120.762 115.700 -0.206 0.000 2.402 223 S HA -0.067 4.403 4.470 0.001 0.000 0.229 223 S C 1.707 176.194 174.600 -0.188 0.000 1.021 223 S CA 0.601 58.605 58.200 -0.326 0.000 0.974 223 S CB -0.030 62.906 63.200 -0.440 0.000 0.800 223 S HN 0.563 nan 8.310 nan 0.000 0.484 224 R N 1.032 121.464 120.500 -0.113 0.000 2.310 224 R HA 0.312 4.652 4.340 0.001 0.000 0.202 224 R C 0.901 177.165 176.300 -0.060 0.000 0.933 224 R CA 0.473 56.532 56.100 -0.069 0.000 1.054 224 R CB -0.326 29.946 30.300 -0.046 0.000 0.985 224 R HN 0.662 nan 8.270 nan 0.000 0.489 225 E N -0.274 119.885 120.200 -0.069 0.000 2.541 225 E HA 0.118 4.468 4.350 0.001 0.000 0.219 225 E C -0.290 176.286 176.600 -0.040 0.000 0.922 225 E CA 0.084 56.456 56.400 -0.047 0.000 1.095 225 E CB 0.899 30.572 29.700 -0.045 0.000 1.112 225 E HN 0.167 nan 8.360 nan 0.000 0.516 226 Q N 0.552 120.316 119.800 -0.059 0.000 2.389 226 Q HA 0.389 4.729 4.340 0.001 0.000 0.277 226 Q C -1.068 174.891 176.000 -0.068 0.000 1.082 226 Q CA -0.931 54.844 55.803 -0.045 0.000 0.810 226 Q CB 2.202 30.923 28.738 -0.029 0.000 1.374 226 Q HN -0.230 nan 8.270 nan 0.000 0.422 227 K N 1.915 122.290 120.400 -0.042 0.000 2.221 227 K HA 0.329 4.649 4.320 0.001 0.000 0.258 227 K C -0.390 176.195 176.600 -0.025 0.000 0.944 227 K CA -0.756 55.506 56.287 -0.041 0.000 0.823 227 K CB 1.278 33.764 32.500 -0.022 0.000 1.113 227 K HN 0.712 nan 8.250 nan 0.000 0.431 228 N N 1.367 120.053 118.700 -0.023 0.000 2.317 228 N HA 0.113 4.854 4.740 0.001 0.000 0.245 228 N C -2.024 173.487 175.510 0.003 0.000 1.294 228 N CA -1.011 52.038 53.050 -0.002 0.000 0.924 228 N CB -0.185 38.312 38.487 0.016 0.000 1.186 228 N HN 0.132 nan 8.380 nan 0.000 0.495 229 P HA -0.081 nan 4.420 nan 0.000 0.222 229 P C 0.407 177.711 177.300 0.006 0.000 1.147 229 P CA 1.306 64.407 63.100 0.003 0.000 0.790 229 P CB 0.127 31.827 31.700 -0.001 0.000 0.780 230 Q N -1.826 117.981 119.800 0.012 0.000 2.403 230 Q HA 0.282 4.622 4.340 0.001 0.000 0.203 230 Q C 1.474 177.483 176.000 0.014 0.000 0.932 230 Q CA 0.869 56.681 55.803 0.014 0.000 0.945 230 Q CB -0.459 28.292 28.738 0.021 0.000 1.045 230 Q HN 0.197 nan 8.270 nan 0.000 0.511 231 G N -0.979 107.828 108.800 0.011 0.000 2.176 231 G HA2 -0.202 3.759 3.960 0.001 0.000 0.232 231 G HA3 -0.202 3.759 3.960 0.001 0.000 0.232 231 G C 0.416 175.321 174.900 0.010 0.000 0.986 231 G CA -0.387 44.718 45.100 0.008 0.000 0.643 231 G HN 0.595 nan 8.290 nan 0.000 0.522 232 G N -0.547 108.265 108.800 0.020 0.000 2.547 232 G HA2 0.574 4.534 3.960 0.001 0.000 0.291 232 G HA3 0.574 4.534 3.960 0.001 0.000 0.291 232 G C 0.267 175.160 174.900 -0.012 0.000 1.211 232 G CA -0.695 44.423 45.100 0.031 0.000 0.950 232 G HN 0.483 nan 8.290 nan 0.000 0.504 233 R N -0.718 119.760 120.500 -0.036 0.000 2.623 233 R HA 0.076 4.417 4.340 0.001 0.000 0.271 233 R C 0.236 176.289 176.300 -0.412 0.000 1.043 233 R CA -0.265 55.699 56.100 -0.227 0.000 1.083 233 R CB 0.457 30.580 30.300 -0.295 0.000 0.974 233 R HN 0.423 nan 8.270 nan 0.000 0.436 234 M N 3.736 123.101 119.600 -0.391 0.000 2.251 234 M HA 0.117 4.598 4.480 0.001 0.000 0.346 234 M C -1.510 174.483 176.300 -0.513 0.000 1.499 234 M CA 0.634 55.755 55.300 -0.297 0.000 1.128 234 M CB 0.142 32.659 32.600 -0.139 0.000 1.809 234 M HN 0.347 nan 8.290 nan 0.000 0.464 235 Y N 3.359 123.679 120.300 0.032 0.000 2.650 235 Y HA 0.402 4.952 4.550 0.000 0.000 0.331 235 Y C 1.009 176.939 175.900 0.050 0.000 1.082 235 Y CA -0.851 57.268 58.100 0.033 0.000 1.171 235 Y CB 0.728 39.204 38.460 0.025 0.000 1.326 235 Y HN 0.679 nan 8.280 nan 0.000 0.513 236 I N 0.974 121.691 120.570 0.245 0.000 2.361 236 I HA -0.287 3.884 4.170 0.001 0.000 0.251 236 I C 2.106 178.303 176.117 0.134 0.000 1.133 236 I CA 1.474 62.874 61.300 0.165 0.000 1.413 236 I CB -0.105 37.987 38.000 0.154 0.000 1.073 236 I HN 0.764 nan 8.210 nan 0.000 0.424 237 Q N -0.116 119.768 119.800 0.140 0.000 2.224 237 Q HA -0.219 4.121 4.340 0.001 0.000 0.203 237 Q C 1.223 177.279 176.000 0.093 0.000 0.970 237 Q CA 1.412 57.276 55.803 0.101 0.000 0.865 237 Q CB -0.629 28.161 28.738 0.087 0.000 0.922 237 Q HN 0.537 nan 8.270 nan 0.000 0.445 238 D N 0.918 121.388 120.400 0.117 0.000 2.144 238 D HA -0.083 4.558 4.640 0.001 0.000 0.200 238 D C 2.001 178.346 176.300 0.076 0.000 0.978 238 D CA 0.712 54.763 54.000 0.086 0.000 0.833 238 D CB 0.035 40.886 40.800 0.086 0.000 0.961 238 D HN 0.190 nan 8.370 nan 0.000 0.470 239 R N 0.629 121.196 120.500 0.110 0.000 2.090 239 R HA 0.004 4.345 4.340 0.001 0.000 0.228 239 R C 2.401 178.812 176.300 0.185 0.000 1.110 239 R CA 0.245 56.447 56.100 0.171 0.000 0.973 239 R CB -0.775 29.647 30.300 0.203 0.000 0.869 239 R HN 0.139 nan 8.270 nan 0.000 0.440 240 V N 1.219 121.191 119.914 0.096 0.000 2.515 240 V HA -0.167 3.953 4.120 0.001 0.000 0.250 240 V C 2.448 178.565 176.094 0.038 0.000 1.058 240 V CA 1.718 64.045 62.300 0.044 0.000 1.064 240 V CB -0.659 31.174 31.823 0.018 0.000 0.675 240 V HN 0.273 nan 8.190 nan 0.000 0.461 241 A N -0.324 122.515 122.820 0.030 0.000 1.897 241 A HA -0.211 4.110 4.320 0.001 0.000 0.215 241 A C 2.291 179.865 177.584 -0.018 0.000 1.181 241 A CA 1.609 53.647 52.037 0.002 0.000 0.620 241 A CB -0.435 18.568 19.000 0.005 0.000 0.821 241 A HN 0.580 nan 8.150 nan 0.000 0.443 242 E N -0.692 119.480 120.200 -0.047 0.000 2.153 242 E HA -0.225 4.126 4.350 0.001 0.000 0.194 242 E C 0.560 176.998 176.600 -0.270 0.000 0.988 242 E CA 1.243 57.534 56.400 -0.183 0.000 0.811 242 E CB -0.101 29.436 29.700 -0.271 0.000 0.746 242 E HN 0.836 nan 8.360 nan 0.000 0.466 243 H N -1.406 117.723 119.070 0.097 0.000 2.469 243 H HA 0.357 4.914 4.556 0.001 0.000 0.286 243 H C 1.011 176.402 175.328 0.106 0.000 1.106 243 H CA 0.211 56.356 56.048 0.162 0.000 1.055 243 H CB 1.041 30.977 29.762 0.291 0.000 1.618 243 H HN 0.202 nan 8.280 nan 0.000 0.559 244 A N 0.455 123.342 122.820 0.111 0.000 1.933 244 A HA -0.194 4.126 4.320 0.001 0.000 0.218 244 A C 1.715 179.368 177.584 0.114 0.000 1.175 244 A CA 1.873 53.944 52.037 0.056 0.000 0.628 244 A CB -0.066 18.923 19.000 -0.019 0.000 0.814 244 A HN 0.308 nan 8.150 nan 0.000 0.444 245 D N -0.436 120.045 120.400 0.135 0.000 2.097 245 D HA -0.136 4.504 4.640 0.001 0.000 0.197 245 D C 2.207 178.642 176.300 0.224 0.000 0.984 245 D CA 1.484 55.593 54.000 0.182 0.000 0.826 245 D CB -0.470 40.409 40.800 0.133 0.000 0.973 245 D HN 0.616 nan 8.370 nan 0.000 0.460 246 Q N 0.006 119.958 119.800 0.253 0.000 2.096 246 Q HA -0.086 4.255 4.340 0.001 0.000 0.204 246 Q C 2.464 178.664 176.000 0.335 0.000 0.982 246 Q CA 0.837 56.827 55.803 0.312 0.000 0.850 246 Q CB -0.090 28.934 28.738 0.478 0.000 0.901 246 Q HN 0.294 nan 8.270 nan 0.000 0.422 247 L N -0.523 120.870 121.223 0.284 0.000 2.109 247 L HA -0.142 4.198 4.340 0.001 0.000 0.207 247 L C 2.262 179.236 176.870 0.173 0.000 1.086 247 L CA 0.837 55.784 54.840 0.178 0.000 0.760 247 L CB -0.517 41.547 42.059 0.009 0.000 0.910 247 L HN 0.517 nan 8.230 nan 0.000 0.437 248 W N 1.224 122.508 121.300 -0.027 0.000 2.388 248 W HA -0.193 4.468 4.660 0.001 0.000 0.294 248 W C 2.097 178.609 176.519 -0.011 0.000 1.212 248 W CA 1.128 58.419 57.345 -0.090 0.000 1.271 248 W CB -0.023 29.347 29.460 -0.151 0.000 1.126 248 W HN 0.251 nan 8.180 nan 0.000 0.535 249 Q N 0.727 120.432 119.800 -0.158 0.000 2.167 249 Q HA -0.189 4.152 4.340 0.001 0.000 0.202 249 Q C 2.424 178.326 176.000 -0.164 0.000 0.970 249 Q CA 1.789 57.445 55.803 -0.245 0.000 0.855 249 Q CB -0.407 28.304 28.738 -0.046 0.000 0.911 249 Q HN 0.367 nan 8.270 nan 0.000 0.438 250 L N 0.009 121.230 121.223 -0.004 0.000 2.072 250 L HA -0.143 4.198 4.340 0.001 0.000 0.205 250 L C 2.188 179.091 176.870 0.056 0.000 1.079 250 L CA 0.842 55.736 54.840 0.089 0.000 0.752 250 L CB -0.255 41.962 42.059 0.263 0.000 0.906 250 L HN 0.252 nan 8.230 nan 0.000 0.436 251 I N -0.207 120.374 120.570 0.019 0.000 2.454 251 I HA -0.275 3.895 4.170 0.001 0.000 0.254 251 I C 2.315 178.412 176.117 -0.034 0.000 1.156 251 I CA 1.169 62.522 61.300 0.088 0.000 1.433 251 I CB -0.216 37.908 38.000 0.208 0.000 1.082 251 I HN 0.209 nan 8.210 nan 0.000 0.432 252 K N 0.357 120.539 120.400 -0.364 0.000 2.283 252 K HA -0.115 4.206 4.320 0.001 0.000 0.202 252 K C 0.924 177.493 176.600 -0.052 0.000 1.048 252 K CA 0.252 56.339 56.287 -0.334 0.000 0.948 252 K CB -0.298 31.856 32.500 -0.577 0.000 0.742 252 K HN 0.242 nan 8.250 nan 0.000 0.458 253 N N 2.130 120.822 118.700 -0.012 0.000 2.497 253 N HA -0.076 4.664 4.740 0.001 0.000 0.268 253 N C 0.872 176.429 175.510 0.078 0.000 1.171 253 N CA 0.289 53.364 53.050 0.041 0.000 0.948 253 N CB 1.128 39.654 38.487 0.065 0.000 1.069 253 N HN 0.188 nan 8.380 nan 0.000 0.460 254 Q N 2.702 122.542 119.800 0.066 0.000 2.364 254 Q HA -0.089 4.251 4.340 0.001 0.000 0.209 254 Q C 0.215 176.265 176.000 0.083 0.000 0.977 254 Q CA 1.234 57.074 55.803 0.060 0.000 0.885 254 Q CB 0.055 28.820 28.738 0.045 0.000 0.941 254 Q HN 0.471 nan 8.270 nan 0.000 0.464 255 K N 0.704 121.175 120.400 0.119 0.000 2.373 255 K HA 0.179 4.500 4.320 0.001 0.000 0.202 255 K C -0.214 176.553 176.600 0.278 0.000 1.025 255 K CA 0.054 56.451 56.287 0.184 0.000 1.115 255 K CB 0.992 33.581 32.500 0.149 0.000 0.858 255 K HN 0.070 nan 8.250 nan 0.000 0.525 256 T N 1.617 116.309 114.554 0.229 0.000 2.832 256 T HA 0.181 4.531 4.350 0.001 0.000 0.296 256 T C -0.570 174.294 174.700 0.272 0.000 0.968 256 T CA -0.011 62.261 62.100 0.287 0.000 1.107 256 T CB 0.494 69.506 68.868 0.239 0.000 0.916 256 T HN 0.108 nan 8.240 nan 0.000 0.517 257 H N 0.800 120.006 119.070 0.227 0.000 2.524 257 H HA 0.560 5.116 4.556 0.001 0.000 0.353 257 H C -0.032 175.377 175.328 0.135 0.000 1.136 257 H CA -0.319 55.839 56.048 0.183 0.000 1.193 257 H CB 1.482 31.368 29.762 0.206 0.000 1.558 257 H HN 0.484 nan 8.280 nan 0.000 0.515 258 T N 2.860 117.456 114.554 0.071 0.000 2.841 258 T HA 0.411 4.762 4.350 0.001 0.000 0.283 258 T C -1.165 173.277 174.700 -0.430 0.000 1.000 258 T CA -0.688 61.363 62.100 -0.081 0.000 0.977 258 T CB 0.543 69.329 68.868 -0.136 0.000 0.979 258 T HN 0.328 nan 8.240 nan 0.000 0.446 259 Y N 1.739 121.963 120.300 -0.127 0.000 2.376 259 Y HA 0.649 5.199 4.550 0.001 0.000 0.340 259 Y C -0.040 175.778 175.900 -0.137 0.000 0.965 259 Y CA -1.215 56.819 58.100 -0.109 0.000 1.078 259 Y CB 1.265 39.721 38.460 -0.007 0.000 1.193 259 Y HN 0.456 nan 8.280 nan 0.000 0.452 260 I N 3.458 124.002 120.570 -0.044 0.000 2.418 260 I HA 0.495 4.665 4.170 0.001 0.000 0.287 260 I C -1.036 175.101 176.117 0.032 0.000 1.008 260 I CA -0.601 60.681 61.300 -0.031 0.000 1.104 260 I CB 1.598 39.541 38.000 -0.097 0.000 1.264 260 I HN 0.599 nan 8.210 nan 0.000 0.438 261 C N 4.838 124.164 119.300 0.043 0.000 2.782 261 C HA 0.972 5.432 4.460 0.001 0.000 0.328 261 C C 0.020 174.994 174.990 -0.027 0.000 1.145 261 C CA 0.250 59.287 59.018 0.033 0.000 1.358 261 C CB 0.792 28.585 27.740 0.088 0.000 1.841 261 C HN 1.094 nan 8.230 nan 0.000 0.477 262 G N 3.607 112.277 108.800 -0.217 0.000 2.359 262 G HA2 0.279 4.239 3.960 0.001 0.000 0.293 262 G HA3 0.279 4.239 3.960 0.001 0.000 0.293 262 G C -1.756 172.703 174.900 -0.735 0.000 1.300 262 G CA -0.945 43.955 45.100 -0.333 0.000 0.888 262 G HN 0.886 nan 8.290 nan 0.000 0.541 263 L N 1.226 122.150 121.223 -0.498 0.000 2.453 263 L HA 0.302 4.643 4.340 0.001 0.000 0.272 263 L C 1.698 178.430 176.870 -0.229 0.000 1.182 263 L CA -0.468 54.142 54.840 -0.383 0.000 0.858 263 L CB 0.586 42.565 42.059 -0.134 0.000 1.120 263 L HN 0.638 nan 8.230 nan 0.000 0.474 264 R N 2.042 122.438 120.500 -0.173 0.000 2.697 264 R HA 0.088 4.428 4.340 0.001 0.000 0.265 264 R C 0.823 177.084 176.300 -0.065 0.000 1.009 264 R CA 1.201 57.247 56.100 -0.091 0.000 1.099 264 R CB 0.200 30.473 30.300 -0.046 0.000 0.965 264 R HN 0.929 nan 8.270 nan 0.000 0.428 265 G N 3.352 112.128 108.800 -0.039 0.000 2.367 265 G HA2 -0.227 3.734 3.960 0.001 0.000 0.181 265 G HA3 -0.227 3.734 3.960 0.001 0.000 0.181 265 G C 0.780 175.666 174.900 -0.023 0.000 1.000 265 G CA 0.315 45.394 45.100 -0.036 0.000 0.693 265 G HN 0.611 nan 8.290 nan 0.000 0.480 266 M N -0.163 119.432 119.600 -0.008 0.000 2.388 266 M HA 0.374 4.854 4.480 0.001 0.000 0.265 266 M C 1.746 178.084 176.300 0.063 0.000 1.088 266 M CA 1.674 56.987 55.300 0.022 0.000 1.134 266 M CB -0.565 32.053 32.600 0.030 0.000 1.384 266 M HN 0.197 nan 8.290 nan 0.000 0.447 267 E N 1.581 121.829 120.200 0.079 0.000 2.110 267 E HA -0.212 4.138 4.350 0.001 0.000 0.193 267 E C 1.993 178.678 176.600 0.142 0.000 0.988 267 E CA 1.604 58.090 56.400 0.144 0.000 0.804 267 E CB -0.142 29.649 29.700 0.153 0.000 0.745 267 E HN 0.682 nan 8.360 nan 0.000 0.458 268 E N 0.340 120.594 120.200 0.090 0.000 2.058 268 E HA -0.180 4.170 4.350 0.001 0.000 0.194 268 E C 2.140 178.785 176.600 0.075 0.000 0.997 268 E CA 1.453 57.898 56.400 0.075 0.000 0.801 268 E CB -0.217 29.507 29.700 0.041 0.000 0.746 268 E HN 0.248 nan 8.360 nan 0.000 0.450 269 G N 0.692 109.529 108.800 0.061 0.000 2.421 269 G HA2 -0.175 3.786 3.960 0.001 0.000 0.217 269 G HA3 -0.175 3.786 3.960 0.001 0.000 0.217 269 G C 1.580 176.519 174.900 0.066 0.000 1.143 269 G CA 0.630 45.763 45.100 0.054 0.000 0.784 269 G HN 0.260 nan 8.290 nan 0.000 0.541 270 I N 0.866 121.496 120.570 0.099 0.000 2.226 270 I HA -0.119 4.052 4.170 0.001 0.000 0.245 270 I C 2.179 178.362 176.117 0.111 0.000 1.100 270 I CA 1.040 62.410 61.300 0.117 0.000 1.374 270 I CB -0.087 38.028 38.000 0.192 0.000 1.057 270 I HN 0.027 nan 8.210 nan 0.000 0.413 271 D N 0.960 121.469 120.400 0.183 0.000 2.117 271 D HA -0.103 4.537 4.640 0.001 0.000 0.198 271 D C 2.260 178.625 176.300 0.108 0.000 0.982 271 D CA 1.448 55.594 54.000 0.244 0.000 0.828 271 D CB -0.104 40.869 40.800 0.289 0.000 0.967 271 D HN 0.313 nan 8.370 nan 0.000 0.464 272 A N 0.857 123.714 122.820 0.062 0.000 1.933 272 A HA -0.017 4.303 4.320 0.001 0.000 0.218 272 A C 2.263 179.822 177.584 -0.041 0.000 1.175 272 A CA 2.020 54.068 52.037 0.018 0.000 0.628 272 A CB -0.513 18.498 19.000 0.019 0.000 0.814 272 A HN 0.232 nan 8.150 nan 0.000 0.444 273 A N -0.351 122.436 122.820 -0.055 0.000 1.897 273 A HA 0.080 4.400 4.320 0.001 0.000 0.215 273 A C 2.119 179.588 177.584 -0.193 0.000 1.181 273 A CA 1.295 53.279 52.037 -0.089 0.000 0.620 273 A CB -0.500 18.471 19.000 -0.050 0.000 0.821 273 A HN 0.445 nan 8.150 nan 0.000 0.443 274 L N -0.773 120.252 121.223 -0.330 0.000 2.156 274 L HA -0.100 4.240 4.340 0.001 0.000 0.208 274 L C 2.845 179.314 176.870 -0.668 0.000 1.095 274 L CA 1.242 55.690 54.840 -0.654 0.000 0.770 274 L CB -0.381 40.919 42.059 -1.264 0.000 0.914 274 L HN 0.483 nan 8.230 nan 0.000 0.439 275 S N 0.045 115.517 115.700 -0.380 0.000 2.368 275 S HA -0.189 4.282 4.470 0.001 0.000 0.225 275 S C 2.138 176.617 174.600 -0.202 0.000 1.030 275 S CA 1.332 59.452 58.200 -0.133 0.000 0.999 275 S CB -0.050 63.174 63.200 0.041 0.000 0.844 275 S HN 0.443 nan 8.310 nan 0.000 0.459 276 A N 0.953 123.665 122.820 -0.181 0.000 1.969 276 A HA 0.269 4.590 4.320 0.001 0.000 0.218 276 A C 2.384 179.840 177.584 -0.214 0.000 1.169 276 A CA 1.709 53.652 52.037 -0.157 0.000 0.635 276 A CB -1.135 17.803 19.000 -0.103 0.000 0.810 276 A HN 0.710 nan 8.150 nan 0.000 0.445 277 A N -0.150 122.493 122.820 -0.296 0.000 1.872 277 A HA 0.262 4.582 4.320 0.001 0.000 0.214 277 A C 2.489 179.693 177.584 -0.634 0.000 1.187 277 A CA 1.773 53.612 52.037 -0.329 0.000 0.614 277 A CB -0.987 17.871 19.000 -0.238 0.000 0.826 277 A HN 0.989 nan 8.150 nan 0.000 0.442 278 A N -0.099 122.082 122.820 -1.064 0.000 1.930 278 A HA 0.202 4.523 4.320 0.001 0.000 0.217 278 A C 2.430 179.660 177.584 -0.590 0.000 1.175 278 A CA 1.850 53.023 52.037 -1.440 0.000 0.627 278 A CB -0.910 17.139 19.000 -1.586 0.000 0.815 278 A HN 1.050 nan 8.150 nan 0.000 0.443 279 A N -0.035 122.563 122.820 -0.370 0.000 2.019 279 A HA -0.166 4.154 4.320 0.001 0.000 0.219 279 A C 2.011 179.518 177.584 -0.129 0.000 1.164 279 A CA 1.773 53.697 52.037 -0.189 0.000 0.644 279 A CB -0.417 18.502 19.000 -0.135 0.000 0.805 279 A HN 0.561 nan 8.150 nan 0.000 0.449 280 K N -0.295 120.022 120.400 -0.138 0.000 2.280 280 K HA -0.102 4.218 4.320 0.001 0.000 0.202 280 K C 0.774 177.362 176.600 -0.020 0.000 1.047 280 K CA 1.356 57.606 56.287 -0.063 0.000 0.942 280 K CB -0.028 32.444 32.500 -0.046 0.000 0.739 280 K HN 0.610 nan 8.250 nan 0.000 0.457 281 E N -0.434 119.754 120.200 -0.019 0.000 2.569 281 E HA 0.107 4.458 4.350 0.001 0.000 0.205 281 E C 0.122 176.749 176.600 0.044 0.000 1.006 281 E CA -0.049 56.385 56.400 0.057 0.000 0.985 281 E CB 1.034 30.843 29.700 0.182 0.000 1.060 281 E HN 0.364 nan 8.360 nan 0.000 0.460 282 G N 1.238 110.037 108.800 -0.002 0.000 2.198 282 G HA2 -0.263 3.697 3.960 0.001 0.000 0.257 282 G HA3 -0.263 3.697 3.960 0.001 0.000 0.257 282 G C 0.072 174.981 174.900 0.015 0.000 1.042 282 G CA 0.206 45.310 45.100 0.006 0.000 0.791 282 G HN 0.189 nan 8.290 nan 0.000 0.502 283 V N 0.949 120.848 119.914 -0.026 0.000 2.495 283 V HA 0.720 4.840 4.120 0.001 0.000 0.298 283 V C 0.712 176.766 176.094 -0.067 0.000 1.031 283 V CA -0.060 62.235 62.300 -0.009 0.000 0.871 283 V CB 1.973 33.795 31.823 -0.002 0.000 0.988 283 V HN 0.755 nan 8.190 nan 0.000 0.432 284 T N 1.906 116.458 114.554 -0.004 0.000 2.728 284 T HA 0.124 4.474 4.350 0.001 0.000 0.296 284 T C 0.917 175.629 174.700 0.021 0.000 0.940 284 T CA -0.443 61.651 62.100 -0.011 0.000 1.013 284 T CB 0.502 69.360 68.868 -0.016 0.000 0.912 284 T HN 0.866 nan 8.240 nan 0.000 0.484 285 W N 3.814 125.006 121.300 -0.181 0.000 2.363 285 W HA -0.246 4.414 4.660 0.000 0.000 0.296 285 W C 1.804 178.264 176.519 -0.099 0.000 1.212 285 W CA 1.432 58.669 57.345 -0.179 0.000 1.260 285 W CB -0.428 28.876 29.460 -0.261 0.000 1.131 285 W HN 0.879 nan 8.180 nan 0.000 0.530 286 S N 0.380 115.870 115.700 -0.350 0.000 2.383 286 S HA -0.239 4.231 4.470 0.001 0.000 0.229 286 S C 1.307 175.680 174.600 -0.379 0.000 1.030 286 S CA 1.742 59.683 58.200 -0.432 0.000 1.002 286 S CB -0.766 62.311 63.200 -0.204 0.000 0.829 286 S HN 0.206 nan 8.310 nan 0.000 0.467 287 D N 0.199 120.464 120.400 -0.226 0.000 2.137 287 D HA -0.002 4.638 4.640 0.001 0.000 0.202 287 D C 1.678 177.870 176.300 -0.180 0.000 0.970 287 D CA 1.002 54.903 54.000 -0.165 0.000 0.837 287 D CB -0.568 40.188 40.800 -0.072 0.000 0.981 287 D HN 0.511 nan 8.370 nan 0.000 0.475 288 Y N 1.664 121.811 120.300 -0.255 0.000 2.207 288 Y HA -0.242 4.308 4.550 0.001 0.000 0.287 288 Y C 2.544 178.182 175.900 -0.436 0.000 1.156 288 Y CA 1.874 59.858 58.100 -0.194 0.000 1.182 288 Y CB 0.042 38.541 38.460 0.065 0.000 0.979 288 Y HN -0.047 nan 8.280 nan 0.000 0.521 289 Q N 0.197 119.547 119.800 -0.749 0.000 2.079 289 Q HA -0.199 4.141 4.340 0.001 0.000 0.200 289 Q C 2.095 177.714 176.000 -0.635 0.000 0.974 289 Q CA 1.562 56.711 55.803 -1.090 0.000 0.840 289 Q CB -0.074 27.599 28.738 -1.775 0.000 0.898 289 Q HN 0.416 nan 8.270 nan 0.000 0.430 290 K N 0.321 120.437 120.400 -0.473 0.000 2.113 290 K HA -0.179 4.141 4.320 0.001 0.000 0.208 290 K C 1.633 178.084 176.600 -0.249 0.000 1.047 290 K CA 1.540 57.648 56.287 -0.298 0.000 0.928 290 K CB -0.012 32.352 32.500 -0.227 0.000 0.716 290 K HN 0.305 nan 8.250 nan 0.000 0.446 291 D N 0.896 121.125 120.400 -0.284 0.000 2.123 291 D HA -0.088 4.553 4.640 0.001 0.000 0.200 291 D C 1.979 178.131 176.300 -0.247 0.000 0.976 291 D CA 0.804 54.649 54.000 -0.259 0.000 0.831 291 D CB -0.152 40.459 40.800 -0.315 0.000 0.974 291 D HN 0.110 nan 8.370 nan 0.000 0.469 292 L N 0.709 121.762 121.223 -0.284 0.000 2.042 292 L HA -0.193 4.147 4.340 0.001 0.000 0.210 292 L C 2.363 179.168 176.870 -0.108 0.000 1.076 292 L CA 1.269 56.009 54.840 -0.167 0.000 0.749 292 L CB -0.291 41.728 42.059 -0.067 0.000 0.893 292 L HN 0.002 nan 8.230 nan 0.000 0.432 293 K N 0.152 120.487 120.400 -0.108 0.000 2.026 293 K HA -0.228 4.093 4.320 0.001 0.000 0.208 293 K C 2.188 178.735 176.600 -0.088 0.000 1.048 293 K CA 1.441 57.695 56.287 -0.055 0.000 0.929 293 K CB -0.145 32.323 32.500 -0.053 0.000 0.713 293 K HN 0.061 nan 8.250 nan 0.000 0.439 294 K N 0.660 120.998 120.400 -0.104 0.000 2.103 294 K HA -0.114 4.206 4.320 0.001 0.000 0.207 294 K C 1.833 178.384 176.600 -0.082 0.000 1.048 294 K CA 1.395 57.630 56.287 -0.087 0.000 0.930 294 K CB -0.093 32.350 32.500 -0.096 0.000 0.716 294 K HN 0.195 nan 8.250 nan 0.000 0.444 295 A N -0.465 122.293 122.820 -0.103 0.000 2.206 295 A HA 0.188 4.508 4.320 0.001 0.000 0.211 295 A C 1.217 178.747 177.584 -0.090 0.000 1.158 295 A CA 0.823 52.805 52.037 -0.091 0.000 0.761 295 A CB -0.445 18.488 19.000 -0.112 0.000 0.801 295 A HN 0.410 nan 8.150 nan 0.000 0.473 296 G N -0.681 108.044 108.800 -0.125 0.000 2.182 296 G HA2 -0.251 3.709 3.960 0.001 0.000 0.248 296 G HA3 -0.251 3.709 3.960 0.001 0.000 0.248 296 G C 0.594 175.293 174.900 -0.336 0.000 1.042 296 G CA 0.457 45.457 45.100 -0.167 0.000 0.775 296 G HN 0.548 nan 8.290 nan 0.000 0.501 297 R N -1.405 118.853 120.500 -0.404 0.000 2.509 297 R HA 0.164 4.505 4.340 0.001 0.000 0.297 297 R C 0.065 176.217 176.300 -0.248 0.000 0.951 297 R CA -0.357 55.426 56.100 -0.529 0.000 1.103 297 R CB 0.755 30.770 30.300 -0.474 0.000 1.283 297 R HN 0.446 nan 8.270 nan 0.000 0.534 298 W N 2.074 123.080 121.300 -0.490 0.000 2.393 298 W HA 0.304 4.965 4.660 0.000 0.000 0.315 298 W C -1.517 174.799 176.519 -0.339 0.000 1.009 298 W CA -0.527 56.660 57.345 -0.263 0.000 1.313 298 W CB 0.783 30.172 29.460 -0.117 0.000 1.269 298 W HN 0.088 nan 8.180 nan 0.000 0.420 299 H N 2.988 121.754 119.070 -0.507 0.000 2.481 299 H HA 0.534 5.091 4.556 0.001 0.000 0.333 299 H C -0.477 174.663 175.328 -0.313 0.000 1.066 299 H CA -0.592 55.258 56.048 -0.329 0.000 1.209 299 H CB 2.094 31.624 29.762 -0.386 0.000 1.445 299 H HN -0.005 nan 8.280 nan 0.000 0.488 300 V N 2.652 122.564 119.914 -0.003 0.000 2.577 300 V HA 0.291 4.411 4.120 0.001 0.000 0.303 300 V C -0.395 175.750 176.094 0.084 0.000 1.042 300 V CA -0.787 61.520 62.300 0.013 0.000 0.872 300 V CB 1.940 33.794 31.823 0.051 0.000 0.998 300 V HN 0.869 nan 8.190 nan 0.000 0.423 301 E N 3.401 123.657 120.200 0.093 0.000 2.460 301 E HA 0.538 4.888 4.350 0.001 0.000 0.249 301 E C -0.726 175.936 176.600 0.104 0.000 0.962 301 E CA -0.327 56.151 56.400 0.130 0.000 0.787 301 E CB 1.472 31.274 29.700 0.169 0.000 1.341 301 E HN 0.858 nan 8.360 nan 0.000 0.407 302 T N 0.683 115.273 114.554 0.061 0.000 2.924 302 T HA 0.737 5.087 4.350 0.001 0.000 0.291 302 T C -0.577 174.131 174.700 0.013 0.000 1.045 302 T CA -0.551 61.481 62.100 -0.112 0.000 1.015 302 T CB 1.159 69.965 68.868 -0.103 0.000 1.103 302 T HN 0.406 nan 8.240 nan 0.000 0.496 303 Y N 0.000 120.304 120.300 0.007 0.000 2.660 303 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 303 Y CA 0.000 58.093 58.100 -0.011 0.000 1.940 303 Y CB 0.000 38.441 38.460 -0.032 0.000 1.050 303 Y HN 0.000 nan 8.280 nan 0.000 0.758