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 1qgz_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVPVNLYRPN APFIGKVISN EPLVKEGGIG IVQHIKFDLT GGNLKYIEGQ DATA SEQUENCE SIGIIPPGVD KNGKPEKLRD 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 0.000 176.284 176.300 -0.027 0.000 2.045 9 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 9 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 10 V N 4.148 124.051 119.914 -0.018 0.000 2.353 10 V HA 0.432 4.553 4.120 0.001 0.000 0.264 10 V C -1.948 174.141 176.094 -0.009 0.000 1.049 10 V CA -1.028 61.264 62.300 -0.013 0.000 0.896 10 V CB 0.747 32.570 31.823 -0.001 0.000 1.025 10 V HN 0.154 nan 8.190 nan 0.000 0.475 11 P HA 0.269 nan 4.420 nan 0.000 0.268 11 P C -0.859 176.448 177.300 0.011 0.000 1.204 11 P CA 0.077 63.175 63.100 -0.004 0.000 0.768 11 P CB 1.431 33.130 31.700 -0.002 0.000 0.842 12 V N 3.535 123.451 119.914 0.003 0.000 2.777 12 V HA 0.208 4.329 4.120 0.001 0.000 0.306 12 V C -0.052 176.042 176.094 -0.001 0.000 1.112 12 V CA -0.793 61.512 62.300 0.008 0.000 0.917 12 V CB 1.543 33.370 31.823 0.006 0.000 1.018 12 V HN 0.651 nan 8.190 nan 0.000 0.426 13 N N 3.316 122.022 118.700 0.010 0.000 2.725 13 N HA -0.175 4.565 4.740 0.001 0.000 0.251 13 N C 0.759 176.249 175.510 -0.032 0.000 1.031 13 N CA 0.714 53.767 53.050 0.005 0.000 0.720 13 N CB -0.621 37.865 38.487 -0.002 0.000 0.930 13 N HN 0.668 nan 8.380 nan 0.000 0.543 14 L N -1.648 119.553 121.223 -0.037 0.000 2.201 14 L HA -0.062 4.278 4.340 0.001 0.000 0.212 14 L C 0.265 176.889 176.870 -0.410 0.000 1.105 14 L CA 1.289 56.023 54.840 -0.177 0.000 0.775 14 L CB -0.081 41.911 42.059 -0.112 0.000 0.913 14 L HN 0.231 nan 8.230 nan 0.000 0.440 15 Y N -1.183 119.121 120.300 0.005 0.000 2.477 15 Y HA 0.525 5.075 4.550 0.001 0.000 0.347 15 Y C -0.013 175.898 175.900 0.019 0.000 0.981 15 Y CA -0.958 57.158 58.100 0.027 0.000 1.033 15 Y CB 1.492 39.990 38.460 0.063 0.000 1.245 15 Y HN -0.175 nan 8.280 nan 0.000 0.455 16 R N 2.225 122.817 120.500 0.154 0.000 2.919 16 R HA 0.400 4.741 4.340 0.001 0.000 0.260 16 R C -2.112 174.240 176.300 0.087 0.000 1.067 16 R CA -2.064 54.089 56.100 0.088 0.000 1.003 16 R CB 1.116 31.441 30.300 0.042 0.000 1.192 16 R HN 0.292 nan 8.270 nan 0.000 0.488 17 P HA -0.188 nan 4.420 nan 0.000 0.219 17 P C 0.427 177.747 177.300 0.034 0.000 1.146 17 P CA 1.249 64.371 63.100 0.036 0.000 0.808 17 P CB 0.095 31.807 31.700 0.020 0.000 0.779 18 N N -0.316 118.405 118.700 0.036 0.000 2.457 18 N HA 0.000 4.741 4.740 0.001 0.000 0.180 18 N C 0.317 175.852 175.510 0.042 0.000 1.050 18 N CA 0.706 53.773 53.050 0.029 0.000 0.906 18 N CB 0.096 38.596 38.487 0.022 0.000 0.968 18 N HN -0.034 nan 8.380 nan 0.000 0.445 19 A N 1.280 124.142 122.820 0.070 0.000 3.158 19 A HA 0.373 4.694 4.320 0.001 0.000 0.302 19 A C -2.773 174.916 177.584 0.176 0.000 1.162 19 A CA -0.973 51.123 52.037 0.099 0.000 0.824 19 A CB 0.839 19.898 19.000 0.099 0.000 1.322 19 A HN 0.099 nan 8.150 nan 0.000 0.510 20 P HA 0.331 nan 4.420 nan 0.000 0.274 20 P C -0.364 176.955 177.300 0.032 0.000 1.246 20 P CA -0.305 62.858 63.100 0.105 0.000 0.795 20 P CB 0.626 32.334 31.700 0.014 0.000 1.006 21 F N 2.131 121.862 119.950 -0.365 0.000 2.456 21 F HA 0.232 4.759 4.527 0.001 0.000 0.358 21 F C 0.146 175.760 175.800 -0.310 0.000 1.095 21 F CA -0.704 56.921 58.000 -0.626 0.000 1.216 21 F CB 0.113 38.377 39.000 -1.225 0.000 1.125 21 F HN 0.054 nan 8.300 nan 0.000 0.549 22 I N 6.799 126.714 120.570 -1.092 0.000 2.287 22 I HA 0.263 4.434 4.170 0.001 0.000 0.290 22 I C 0.747 176.183 176.117 -1.136 0.000 1.069 22 I CA -0.150 60.663 61.300 -0.812 0.000 1.237 22 I CB -0.204 37.532 38.000 -0.440 0.000 1.418 22 I HN 0.678 nan 8.210 nan 0.000 0.481 23 G N 5.872 114.219 108.800 -0.755 0.000 2.511 23 G HA2 0.505 4.466 3.960 0.001 0.000 0.316 23 G HA3 0.505 4.466 3.960 0.001 0.000 0.316 23 G C -0.467 174.390 174.900 -0.072 0.000 1.210 23 G CA -0.579 44.324 45.100 -0.329 0.000 0.969 23 G HN 0.458 nan 8.290 nan 0.000 0.492 24 K N -0.159 120.288 120.400 0.077 0.000 2.324 24 K HA 0.411 4.731 4.320 0.001 0.000 0.253 24 K C -0.611 176.070 176.600 0.135 0.000 0.932 24 K CA -0.640 55.698 56.287 0.085 0.000 0.799 24 K CB 2.483 35.002 32.500 0.032 0.000 1.154 24 K HN 0.244 nan 8.250 nan 0.000 0.425 25 V N 5.575 125.527 119.914 0.062 0.000 2.485 25 V HA -0.021 4.100 4.120 0.001 0.000 0.287 25 V C 1.469 177.486 176.094 -0.129 0.000 1.022 25 V CA 0.533 62.738 62.300 -0.159 0.000 1.067 25 V CB 0.247 31.946 31.823 -0.207 0.000 0.967 25 V HN 0.768 nan 8.190 nan 0.000 0.479 26 I N 3.090 123.561 120.570 -0.166 0.000 2.429 26 I HA 0.039 4.210 4.170 0.001 0.000 0.247 26 I C 1.012 177.061 176.117 -0.113 0.000 1.099 26 I CA 0.908 62.150 61.300 -0.097 0.000 1.422 26 I CB 0.271 38.237 38.000 -0.056 0.000 1.112 26 I HN 0.792 nan 8.210 nan 0.000 0.430 27 S N -0.524 115.073 115.700 -0.171 0.000 2.579 27 S HA 0.426 4.896 4.470 0.001 0.000 0.272 27 S C -0.765 173.722 174.600 -0.190 0.000 1.141 27 S CA -0.838 57.283 58.200 -0.132 0.000 0.843 27 S CB 2.153 65.318 63.200 -0.058 0.000 1.122 27 S HN 0.240 nan 8.310 nan 0.000 0.468 28 N N 0.427 119.048 118.700 -0.130 0.000 2.581 28 N HA 0.284 5.025 4.740 0.001 0.000 0.279 28 N C -1.657 173.814 175.510 -0.065 0.000 1.124 28 N CA -0.254 52.714 53.050 -0.137 0.000 0.833 28 N CB 1.041 39.435 38.487 -0.156 0.000 1.338 28 N HN 0.738 nan 8.380 nan 0.000 0.533 29 E N 2.908 123.095 120.200 -0.021 0.000 2.195 29 E HA 0.425 4.776 4.350 0.001 0.000 0.271 29 E C -2.572 174.028 176.600 -0.000 0.000 0.923 29 E CA -2.056 54.349 56.400 0.008 0.000 0.790 29 E CB 2.031 31.760 29.700 0.048 0.000 1.155 29 E HN 0.337 nan 8.360 nan 0.000 0.402 30 P HA 0.098 nan 4.420 nan 0.000 0.279 30 P C -0.147 177.129 177.300 -0.040 0.000 1.239 30 P CA -0.150 62.934 63.100 -0.026 0.000 0.789 30 P CB 1.274 32.963 31.700 -0.019 0.000 0.933 31 L N 1.785 122.967 121.223 -0.067 0.000 2.575 31 L HA 0.150 4.491 4.340 0.001 0.000 0.228 31 L C 0.721 177.534 176.870 -0.095 0.000 1.075 31 L CA 0.139 54.903 54.840 -0.127 0.000 0.867 31 L CB 0.267 42.186 42.059 -0.232 0.000 1.097 31 L HN 0.098 nan 8.230 nan 0.000 0.485 32 V N 2.063 121.940 119.914 -0.060 0.000 2.427 32 V HA 0.098 4.218 4.120 0.001 0.000 0.268 32 V C 0.507 176.581 176.094 -0.032 0.000 1.046 32 V CA -0.355 61.919 62.300 -0.044 0.000 0.970 32 V CB 0.619 32.426 31.823 -0.026 0.000 1.001 32 V HN 0.170 nan 8.190 nan 0.000 0.476 33 K N 3.551 123.931 120.400 -0.033 0.000 2.120 33 K HA 0.249 4.569 4.320 0.001 0.000 0.245 33 K C 0.518 177.108 176.600 -0.018 0.000 1.024 33 K CA -0.524 55.749 56.287 -0.023 0.000 0.906 33 K CB 0.892 33.378 32.500 -0.023 0.000 1.051 33 K HN 0.884 nan 8.250 nan 0.000 0.491 34 E N -0.298 119.895 120.200 -0.012 0.000 2.415 34 E HA 0.102 4.453 4.350 0.001 0.000 0.263 34 E C 0.472 177.066 176.600 -0.011 0.000 0.995 34 E CA 0.197 56.592 56.400 -0.008 0.000 0.915 34 E CB 0.184 29.882 29.700 -0.004 0.000 0.951 34 E HN 0.781 nan 8.360 nan 0.000 0.449 35 G N 2.217 111.012 108.800 -0.008 0.000 2.176 35 G HA2 -0.214 3.747 3.960 0.001 0.000 0.232 35 G HA3 -0.214 3.747 3.960 0.001 0.000 0.232 35 G C 0.436 175.327 174.900 -0.015 0.000 0.986 35 G CA -0.232 44.862 45.100 -0.010 0.000 0.643 35 G HN 0.949 nan 8.290 nan 0.000 0.522 36 G N -0.719 108.071 108.800 -0.016 0.000 2.537 36 G HA2 0.665 4.626 3.960 0.001 0.000 0.297 36 G HA3 0.665 4.626 3.960 0.001 0.000 0.297 36 G C -0.195 174.700 174.900 -0.008 0.000 1.310 36 G CA -0.856 44.231 45.100 -0.021 0.000 1.027 36 G HN 0.643 nan 8.290 nan 0.000 0.505 37 I N 0.832 121.398 120.570 -0.007 0.000 2.389 37 I HA 0.558 4.728 4.170 0.001 0.000 0.288 37 I C 0.759 176.887 176.117 0.018 0.000 0.999 37 I CA 0.153 61.458 61.300 0.009 0.000 1.129 37 I CB 1.083 39.089 38.000 0.010 0.000 1.288 37 I HN 1.030 nan 8.210 nan 0.000 0.444 38 G N 6.364 115.183 108.800 0.032 0.000 2.660 38 G HA2 -0.150 3.811 3.960 0.001 0.000 0.215 38 G HA3 -0.150 3.811 3.960 0.001 0.000 0.215 38 G C -0.943 173.978 174.900 0.035 0.000 1.345 38 G CA -0.859 44.268 45.100 0.044 0.000 0.877 38 G HN 0.557 nan 8.290 nan 0.000 0.549 39 I N 0.088 120.679 120.570 0.036 0.000 2.468 39 I HA 0.509 4.679 4.170 0.001 0.000 0.285 39 I C -0.256 175.860 176.117 -0.002 0.000 1.039 39 I CA -0.924 60.383 61.300 0.012 0.000 1.074 39 I CB 2.068 40.073 38.000 0.009 0.000 1.228 39 I HN 0.447 nan 8.210 nan 0.000 0.436 40 V N 5.773 125.678 119.914 -0.015 0.000 2.531 40 V HA 0.472 4.592 4.120 0.001 0.000 0.301 40 V C -0.511 175.559 176.094 -0.039 0.000 1.034 40 V CA -0.716 61.574 62.300 -0.016 0.000 0.865 40 V CB 1.821 33.644 31.823 -0.001 0.000 0.995 40 V HN 0.569 nan 8.190 nan 0.000 0.424 41 Q N 1.780 121.551 119.800 -0.049 0.000 2.345 41 Q HA 0.475 4.816 4.340 0.001 0.000 0.268 41 Q C -1.057 174.933 176.000 -0.018 0.000 1.054 41 Q CA -0.766 55.005 55.803 -0.054 0.000 0.835 41 Q CB 2.760 31.430 28.738 -0.114 0.000 1.339 41 Q HN 0.862 nan 8.270 nan 0.000 0.447 42 H N 1.510 120.536 119.070 -0.073 0.000 2.597 42 H HA 0.509 5.066 4.556 0.001 0.000 0.303 42 H C -0.944 174.325 175.328 -0.099 0.000 1.057 42 H CA -0.211 55.818 56.048 -0.031 0.000 1.261 42 H CB 0.140 29.931 29.762 0.049 0.000 1.397 42 H HN 0.428 nan 8.280 nan 0.000 0.461 43 I N 4.991 125.277 120.570 -0.472 0.000 2.389 43 I HA 0.271 4.442 4.170 0.001 0.000 0.288 43 I C -0.384 175.350 176.117 -0.639 0.000 0.999 43 I CA -0.757 60.238 61.300 -0.509 0.000 1.129 43 I CB 1.602 39.295 38.000 -0.511 0.000 1.288 43 I HN 0.443 nan 8.210 nan 0.000 0.444 44 K N 6.148 126.204 120.400 -0.574 0.000 2.206 44 K HA 0.647 4.968 4.320 0.001 0.000 0.264 44 K C -1.535 174.736 176.600 -0.548 0.000 0.967 44 K CA -0.371 55.673 56.287 -0.404 0.000 0.844 44 K CB 1.101 33.517 32.500 -0.140 0.000 1.099 44 K HN 0.322 nan 8.250 nan 0.000 0.441 45 F N 1.268 121.184 119.950 -0.056 0.000 2.507 45 F HA 0.254 4.782 4.527 0.001 0.000 0.327 45 F C 0.294 176.111 175.800 0.029 0.000 1.068 45 F CA -0.884 57.102 58.000 -0.023 0.000 0.965 45 F CB 1.368 40.351 39.000 -0.027 0.000 1.192 45 F HN 0.456 nan 8.300 nan 0.000 0.476 46 D N 1.872 122.416 120.400 0.240 0.000 2.277 46 D HA 0.285 4.925 4.640 0.001 0.000 0.249 46 D C 0.232 176.700 176.300 0.279 0.000 1.134 46 D CA 0.146 54.261 54.000 0.192 0.000 0.863 46 D CB 1.114 41.994 40.800 0.133 0.000 1.143 46 D HN 0.508 nan 8.370 nan 0.000 0.458 47 L N 2.473 123.832 121.223 0.226 0.000 2.693 47 L HA 0.093 4.433 4.340 0.001 0.000 0.235 47 L C 0.932 177.889 176.870 0.144 0.000 1.127 47 L CA -0.065 54.884 54.840 0.183 0.000 0.914 47 L CB 0.143 42.227 42.059 0.042 0.000 1.193 47 L HN 0.417 nan 8.230 nan 0.000 0.502 48 T N -1.959 112.699 114.554 0.174 0.000 2.916 48 T HA 0.414 4.764 4.350 0.001 0.000 0.303 48 T C 1.228 176.049 174.700 0.200 0.000 1.025 48 T CA 0.453 62.634 62.100 0.135 0.000 1.142 48 T CB 1.564 70.493 68.868 0.102 0.000 0.947 48 T HN 0.404 nan 8.240 nan 0.000 0.544 49 G N 1.336 110.231 108.800 0.158 0.000 2.195 49 G HA2 0.100 4.060 3.960 0.001 0.000 0.224 49 G HA3 0.100 4.060 3.960 0.001 0.000 0.224 49 G C 0.313 175.369 174.900 0.260 0.000 0.990 49 G CA -0.091 45.126 45.100 0.195 0.000 0.639 49 G HN 1.415 nan 8.290 nan 0.000 0.514 50 G N -0.411 108.491 108.800 0.170 0.000 3.105 50 G HA2 0.595 4.555 3.960 0.001 0.000 0.277 50 G HA3 0.595 4.555 3.960 0.001 0.000 0.277 50 G C 0.062 174.926 174.900 -0.061 0.000 1.375 50 G CA 0.347 45.473 45.100 0.043 0.000 0.962 50 G HN 0.815 nan 8.290 nan 0.000 0.541 51 N N 0.308 119.017 118.700 0.016 0.000 2.416 51 N HA 0.058 4.798 4.740 0.001 0.000 0.267 51 N C -0.121 175.403 175.510 0.023 0.000 1.294 51 N CA -0.440 52.614 53.050 0.006 0.000 0.891 51 N CB 0.771 39.261 38.487 0.005 0.000 1.238 51 N HN 0.313 nan 8.380 nan 0.000 0.508 52 L N 1.387 122.583 121.223 -0.045 0.000 2.530 52 L HA 0.202 4.543 4.340 0.001 0.000 0.273 52 L C -0.327 176.573 176.870 0.050 0.000 1.141 52 L CA 0.758 55.603 54.840 0.009 0.000 0.905 52 L CB 0.001 41.934 42.059 -0.211 0.000 1.202 52 L HN 0.162 nan 8.230 nan 0.000 0.473 53 K N 5.649 126.093 120.400 0.073 0.000 2.267 53 K HA 0.621 4.941 4.320 0.001 0.000 0.246 53 K C -1.446 175.230 176.600 0.128 0.000 0.954 53 K CA -0.539 55.766 56.287 0.029 0.000 0.824 53 K CB 2.364 34.839 32.500 -0.042 0.000 1.167 53 K HN 0.505 nan 8.250 nan 0.000 0.431 54 Y N -0.600 119.663 120.300 -0.062 0.000 2.624 54 Y HA 0.578 5.128 4.550 0.001 0.000 0.334 54 Y C -1.031 174.815 175.900 -0.090 0.000 1.155 54 Y CA -1.452 56.609 58.100 -0.064 0.000 1.046 54 Y CB 0.641 39.066 38.460 -0.058 0.000 1.316 54 Y HN 0.543 nan 8.280 nan 0.000 0.457 55 I N -1.322 119.255 120.570 0.012 0.000 3.436 55 I HA 0.773 4.944 4.170 0.001 0.000 0.300 55 I C -0.918 175.221 176.117 0.037 0.000 1.131 55 I CA -1.565 59.686 61.300 -0.083 0.000 1.001 55 I CB 1.918 39.853 38.000 -0.108 0.000 1.305 55 I HN 0.551 nan 8.210 nan 0.000 0.494 56 E N 0.977 121.158 120.200 -0.032 0.000 2.316 56 E HA 0.484 4.835 4.350 0.001 0.000 0.275 56 E C 0.562 177.202 176.600 0.066 0.000 1.029 56 E CA 1.010 57.408 56.400 -0.002 0.000 0.871 56 E CB 0.903 30.596 29.700 -0.012 0.000 1.022 56 E HN 0.964 nan 8.360 nan 0.000 0.418 57 G N 2.399 111.210 108.800 0.019 0.000 2.195 57 G HA2 -0.256 3.705 3.960 0.001 0.000 0.224 57 G HA3 -0.256 3.705 3.960 0.001 0.000 0.224 57 G C 0.256 175.182 174.900 0.043 0.000 0.990 57 G CA -0.266 44.879 45.100 0.074 0.000 0.639 57 G HN 0.440 nan 8.290 nan 0.000 0.514 58 Q N 0.186 120.003 119.800 0.027 0.000 2.222 58 Q HA 0.716 5.057 4.340 0.001 0.000 0.211 58 Q C -0.141 175.844 176.000 -0.025 0.000 1.013 58 Q CA 0.034 55.849 55.803 0.020 0.000 0.993 58 Q CB 1.214 29.979 28.738 0.045 0.000 1.151 58 Q HN 0.274 nan 8.270 nan 0.000 0.544 59 S N 0.002 115.683 115.700 -0.032 0.000 2.634 59 S HA 0.712 5.183 4.470 0.001 0.000 0.296 59 S C -0.601 173.961 174.600 -0.065 0.000 1.104 59 S CA -0.774 57.390 58.200 -0.060 0.000 0.920 59 S CB 1.125 64.286 63.200 -0.065 0.000 1.111 59 S HN 0.544 nan 8.310 nan 0.000 0.493 60 I N -1.555 118.973 120.570 -0.069 0.000 3.002 60 I HA 0.957 5.127 4.170 0.001 0.000 0.310 60 I C 0.032 176.135 176.117 -0.023 0.000 1.087 60 I CA -1.218 60.046 61.300 -0.059 0.000 1.017 60 I CB 1.710 39.642 38.000 -0.114 0.000 1.226 60 I HN 0.673 nan 8.210 nan 0.000 0.443 61 G N 3.720 112.511 108.800 -0.015 0.000 2.389 61 G HA2 0.653 4.613 3.960 0.001 0.000 0.328 61 G HA3 0.653 4.613 3.960 0.001 0.000 0.328 61 G C -0.715 174.199 174.900 0.024 0.000 1.133 61 G CA -0.543 44.563 45.100 0.009 0.000 0.891 61 G HN 0.418 nan 8.290 nan 0.000 0.485 62 I N 1.911 122.539 120.570 0.097 0.000 2.433 62 I HA 0.341 4.512 4.170 0.001 0.000 0.292 62 I C -0.168 175.995 176.117 0.076 0.000 1.001 62 I CA -0.944 60.401 61.300 0.075 0.000 1.119 62 I CB 1.685 39.765 38.000 0.134 0.000 1.289 62 I HN 0.313 nan 8.210 nan 0.000 0.438 63 I N 8.118 128.705 120.570 0.028 0.000 2.306 63 I HA 0.247 4.418 4.170 0.001 0.000 0.288 63 I C -2.002 174.084 176.117 -0.052 0.000 1.036 63 I CA -1.604 59.693 61.300 -0.004 0.000 1.221 63 I CB 1.182 39.168 38.000 -0.023 0.000 1.385 63 I HN 0.276 nan 8.210 nan 0.000 0.472 64 P HA 0.291 nan 4.420 nan 0.000 0.277 64 P C -2.594 174.492 177.300 -0.356 0.000 1.240 64 P CA -1.456 61.428 63.100 -0.361 0.000 0.798 64 P CB 0.212 31.788 31.700 -0.207 0.000 0.979 65 P HA 0.329 nan 4.420 nan 0.000 0.276 65 P C 0.297 177.481 177.300 -0.194 0.000 1.252 65 P CA 0.566 63.491 63.100 -0.293 0.000 0.802 65 P CB 0.261 31.783 31.700 -0.298 0.000 1.035 66 G N -1.005 107.725 108.800 -0.117 0.000 2.655 66 G HA2 0.124 4.084 3.960 0.001 0.000 0.680 66 G HA3 0.124 4.084 3.960 0.001 0.000 0.680 66 G C -0.756 174.112 174.900 -0.053 0.000 1.302 66 G CA -0.345 44.710 45.100 -0.075 0.000 0.872 66 G HN 0.730 nan 8.290 nan 0.000 0.540 67 V N -1.790 118.104 119.914 -0.034 0.000 2.815 67 V HA 0.867 4.987 4.120 0.001 0.000 0.314 67 V C 0.577 176.664 176.094 -0.012 0.000 1.064 67 V CA 0.111 62.398 62.300 -0.022 0.000 0.952 67 V CB 1.710 33.524 31.823 -0.016 0.000 1.020 67 V HN 1.404 nan 8.190 nan 0.000 0.439 68 D N 2.579 122.976 120.400 -0.005 0.000 2.289 68 D HA 0.086 4.726 4.640 0.001 0.000 0.266 68 D C 1.065 177.369 176.300 0.005 0.000 1.243 68 D CA 0.213 54.215 54.000 0.004 0.000 1.019 68 D CB 0.257 41.062 40.800 0.007 0.000 1.126 68 D HN 0.777 nan 8.370 nan 0.000 0.541 69 K N -1.339 119.067 120.400 0.010 0.000 2.432 69 K HA 0.037 4.358 4.320 0.001 0.000 0.196 69 K C 0.601 177.205 176.600 0.007 0.000 1.038 69 K CA 0.465 56.758 56.287 0.010 0.000 0.986 69 K CB -0.245 32.263 32.500 0.014 0.000 0.782 69 K HN 0.148 nan 8.250 nan 0.000 0.485 70 N N 0.656 119.359 118.700 0.005 0.000 2.280 70 N HA 0.039 4.780 4.740 0.001 0.000 0.192 70 N C 0.752 176.263 175.510 0.001 0.000 1.109 70 N CA 0.895 53.947 53.050 0.003 0.000 0.855 70 N CB 1.212 39.702 38.487 0.004 0.000 0.974 70 N HN 0.541 nan 8.380 nan 0.000 0.482 71 G N 0.953 109.753 108.800 -0.001 0.000 2.176 71 G HA2 -0.245 3.716 3.960 0.001 0.000 0.253 71 G HA3 -0.245 3.716 3.960 0.001 0.000 0.253 71 G C 0.043 174.940 174.900 -0.006 0.000 0.979 71 G CA -0.068 45.030 45.100 -0.004 0.000 0.641 71 G HN 0.182 nan 8.290 nan 0.000 0.530 72 K N 1.017 121.414 120.400 -0.005 0.000 2.174 72 K HA 0.410 4.731 4.320 0.001 0.000 0.275 72 K C -2.439 174.154 176.600 -0.011 0.000 1.015 72 K CA -1.825 54.458 56.287 -0.007 0.000 0.933 72 K CB 1.085 33.583 32.500 -0.004 0.000 1.025 72 K HN 0.026 nan 8.250 nan 0.000 0.463 73 P HA -0.069 nan 4.420 nan 0.000 0.266 73 P C -0.410 176.878 177.300 -0.020 0.000 1.193 73 P CA 0.314 63.401 63.100 -0.022 0.000 0.770 73 P CB 0.426 32.113 31.700 -0.021 0.000 0.836 74 E N 2.655 122.837 120.200 -0.030 0.000 2.360 74 E HA 0.057 4.407 4.350 0.001 0.000 0.269 74 E C 0.196 176.784 176.600 -0.020 0.000 1.022 74 E CA 0.132 56.518 56.400 -0.025 0.000 0.887 74 E CB 0.553 30.230 29.700 -0.039 0.000 0.990 74 E HN 0.347 nan 8.360 nan 0.000 0.426 75 K N 1.335 121.730 120.400 -0.009 0.000 2.120 75 K HA 0.192 4.513 4.320 0.001 0.000 0.245 75 K C 0.417 177.016 176.600 -0.002 0.000 1.024 75 K CA -0.621 55.662 56.287 -0.007 0.000 0.906 75 K CB 0.285 32.782 32.500 -0.005 0.000 1.051 75 K HN 0.300 nan 8.250 nan 0.000 0.491 76 L N -0.715 120.507 121.223 -0.001 0.000 2.461 76 L HA 0.346 4.687 4.340 0.001 0.000 0.272 76 L C -0.299 176.570 176.870 -0.003 0.000 1.197 76 L CA -0.172 54.673 54.840 0.008 0.000 0.836 76 L CB 0.347 42.407 42.059 0.003 0.000 1.105 76 L HN 0.285 nan 8.230 nan 0.000 0.477 77 R N 0.900 121.412 120.500 0.020 0.000 2.589 77 R HA 0.478 4.818 4.340 0.001 0.000 0.293 77 R C -0.938 175.228 176.300 -0.224 0.000 0.963 77 R CA -0.525 55.520 56.100 -0.091 0.000 0.905 77 R CB 1.121 31.399 30.300 -0.036 0.000 1.144 77 R HN 0.691 nan 8.270 nan 0.000 0.459 78 D N 1.653 121.812 120.400 -0.402 0.000 2.255 78 D HA 0.193 4.833 4.640 0.001 0.000 0.249 78 D C -0.645 175.152 176.300 -0.839 0.000 1.078 78 D CA 0.396 54.149 54.000 -0.411 0.000 0.896 78 D CB 1.014 41.639 40.800 -0.292 0.000 1.194 78 D HN 0.313 nan 8.370 nan 0.000 0.429 79 Y N 0.099 120.308 120.300 -0.151 0.000 2.421 79 Y HA 0.132 4.683 4.550 0.001 0.000 0.339 79 Y C 0.403 176.210 175.900 -0.156 0.000 0.996 79 Y CA -0.812 57.186 58.100 -0.169 0.000 1.046 79 Y CB 1.678 40.064 38.460 -0.124 0.000 1.226 79 Y HN 0.122 nan 8.280 nan 0.000 0.445 80 S N 3.731 119.393 115.700 -0.064 0.000 2.552 80 S HA 0.228 4.698 4.470 0.001 0.000 0.289 80 S C 0.178 174.742 174.600 -0.059 0.000 1.304 80 S CA -0.336 57.830 58.200 -0.057 0.000 1.063 80 S CB -0.008 63.169 63.200 -0.039 0.000 0.848 80 S HN 0.422 nan 8.310 nan 0.000 0.499 81 I N 2.295 122.799 120.570 -0.110 0.000 2.556 81 I HA 0.106 4.276 4.170 0.001 0.000 0.284 81 I C 1.068 177.082 176.117 -0.171 0.000 1.114 81 I CA -0.081 61.118 61.300 -0.168 0.000 1.418 81 I CB 0.761 38.615 38.000 -0.242 0.000 1.394 81 I HN 0.794 nan 8.210 nan 0.000 0.552 82 A N 4.593 127.313 122.820 -0.165 0.000 2.390 82 A HA 0.212 4.532 4.320 0.001 0.000 0.232 82 A C 0.682 178.119 177.584 -0.244 0.000 1.233 82 A CA -0.015 51.902 52.037 -0.200 0.000 0.907 82 A CB -0.046 18.894 19.000 -0.100 0.000 0.967 82 A HN 0.697 nan 8.150 nan 0.000 0.512 83 S N -0.316 115.298 115.700 -0.143 0.000 2.621 83 S HA 0.584 5.054 4.470 0.001 0.000 0.302 83 S C 0.301 174.916 174.600 0.026 0.000 1.093 83 S CA 0.116 58.279 58.200 -0.062 0.000 1.017 83 S CB 1.038 64.282 63.200 0.073 0.000 1.077 83 S HN 0.589 nan 8.310 nan 0.000 0.517 84 T N -0.989 113.573 114.554 0.013 0.000 2.667 84 T HA 0.176 4.527 4.350 0.001 0.000 0.305 84 T C 1.500 176.177 174.700 -0.039 0.000 1.022 84 T CA -0.225 61.868 62.100 -0.011 0.000 0.995 84 T CB 0.104 68.968 68.868 -0.007 0.000 1.026 84 T HN 0.899 nan 8.240 nan 0.000 0.527 85 R N 0.090 120.378 120.500 -0.354 0.000 2.200 85 R HA -0.143 4.198 4.340 0.001 0.000 0.234 85 R C 1.557 177.494 176.300 -0.605 0.000 1.127 85 R CA 1.589 57.224 56.100 -0.774 0.000 0.989 85 R CB -0.763 29.102 30.300 -0.724 0.000 0.869 85 R HN 0.733 nan 8.270 nan 0.000 0.459 86 H N 0.412 119.393 119.070 -0.148 0.000 2.551 86 H HA 0.251 4.808 4.556 0.001 0.000 0.266 86 H C 1.090 176.431 175.328 0.021 0.000 0.964 86 H CA 0.802 56.811 56.048 -0.064 0.000 1.180 86 H CB 0.310 30.058 29.762 -0.024 0.000 1.408 86 H HN 0.515 nan 8.280 nan 0.000 0.563 87 G N 1.201 110.107 108.800 0.177 0.000 2.781 87 G HA2 -0.238 3.723 3.960 0.001 0.000 0.683 87 G HA3 -0.238 3.723 3.960 0.001 0.000 0.683 87 G C 0.141 175.150 174.900 0.181 0.000 1.390 87 G CA -0.077 45.142 45.100 0.199 0.000 0.850 87 G HN 0.208 nan 8.290 nan 0.000 0.557 88 D N -0.006 120.496 120.400 0.171 0.000 2.218 88 D HA -0.028 4.612 4.640 0.001 0.000 0.204 88 D C 1.666 178.060 176.300 0.156 0.000 0.976 88 D CA 1.513 55.626 54.000 0.188 0.000 0.853 88 D CB 0.051 40.969 40.800 0.198 0.000 0.939 88 D HN 0.514 nan 8.370 nan 0.000 0.481 89 D N -0.005 120.469 120.400 0.123 0.000 2.349 89 D HA 0.012 4.652 4.640 0.001 0.000 0.214 89 D C 0.575 176.917 176.300 0.071 0.000 1.063 89 D CA 0.025 54.077 54.000 0.087 0.000 0.847 89 D CB 1.201 42.043 40.800 0.070 0.000 0.933 89 D HN -0.118 nan 8.370 nan 0.000 0.513 90 V N 2.315 122.287 119.914 0.097 0.000 5.616 90 V HA -0.264 3.856 4.120 0.001 0.000 0.301 90 V C 0.459 176.559 176.094 0.009 0.000 0.564 90 V CA 1.452 63.790 62.300 0.062 0.000 0.653 90 V CB -1.901 29.923 31.823 0.002 0.000 0.372 90 V HN 0.358 nan 8.190 nan 0.000 1.029 91 D N -1.910 118.521 120.400 0.051 0.000 2.500 91 D HA 0.165 4.806 4.640 0.001 0.000 0.217 91 D C 0.467 176.798 176.300 0.052 0.000 1.159 91 D CA 0.310 54.330 54.000 0.032 0.000 0.828 91 D CB 0.149 40.971 40.800 0.037 0.000 1.039 91 D HN 0.514 nan 8.370 nan 0.000 0.512 92 D N 0.594 121.048 120.400 0.090 0.000 2.911 92 D HA -0.188 4.453 4.640 0.001 0.000 0.227 92 D C 0.573 176.913 176.300 0.067 0.000 1.164 92 D CA 0.696 54.745 54.000 0.082 0.000 0.782 92 D CB -0.794 40.049 40.800 0.072 0.000 1.094 92 D HN 0.479 nan 8.370 nan 0.000 0.425 93 K N -0.704 119.747 120.400 0.086 0.000 2.402 93 K HA 0.076 4.397 4.320 0.001 0.000 0.203 93 K C 0.958 177.628 176.600 0.117 0.000 1.077 93 K CA 0.557 56.895 56.287 0.086 0.000 1.051 93 K CB 1.283 33.827 32.500 0.073 0.000 0.907 93 K HN 0.345 nan 8.250 nan 0.000 0.554 94 T N -2.084 112.558 114.554 0.147 0.000 2.838 94 T HA 0.669 5.020 4.350 0.001 0.000 0.292 94 T C -1.042 173.790 174.700 0.220 0.000 1.113 94 T CA -0.790 61.409 62.100 0.166 0.000 1.008 94 T CB 1.933 70.876 68.868 0.126 0.000 1.259 94 T HN 0.040 nan 8.240 nan 0.000 0.520 95 I N 0.261 120.934 120.570 0.171 0.000 2.752 95 I HA 0.624 4.795 4.170 0.001 0.000 0.295 95 I C -1.325 174.835 176.117 0.071 0.000 1.219 95 I CA -0.424 60.916 61.300 0.067 0.000 1.030 95 I CB 2.235 40.148 38.000 -0.145 0.000 1.259 95 I HN 0.856 nan 8.210 nan 0.000 0.423 96 S N 6.380 122.061 115.700 -0.032 0.000 2.566 96 S HA 0.755 5.225 4.470 0.001 0.000 0.298 96 S C -0.936 173.571 174.600 -0.155 0.000 1.083 96 S CA -0.652 57.467 58.200 -0.135 0.000 0.978 96 S CB 1.995 65.066 63.200 -0.216 0.000 1.073 96 S HN 0.426 nan 8.310 nan 0.000 0.491 97 L N 0.850 121.946 121.223 -0.211 0.000 2.333 97 L HA 0.652 4.992 4.340 0.001 0.000 0.263 97 L C -0.905 175.864 176.870 -0.167 0.000 1.014 97 L CA -0.810 53.952 54.840 -0.131 0.000 0.820 97 L CB 1.985 44.013 42.059 -0.053 0.000 1.352 97 L HN 0.716 nan 8.230 nan 0.000 0.421 98 C N 2.776 122.063 119.300 -0.021 0.000 2.335 98 C HA 0.701 5.162 4.460 0.001 0.000 0.318 98 C C -0.478 174.550 174.990 0.063 0.000 1.150 98 C CA -0.322 58.742 59.018 0.076 0.000 1.466 98 C CB -0.046 27.817 27.740 0.205 0.000 2.024 98 C HN 0.482 nan 8.230 nan 0.000 0.429 99 V N 7.150 127.060 119.914 -0.006 0.000 2.409 99 V HA 0.514 4.634 4.120 0.001 0.000 0.291 99 V C 0.197 176.302 176.094 0.017 0.000 1.020 99 V CA -0.491 61.801 62.300 -0.013 0.000 0.848 99 V CB 1.385 33.090 31.823 -0.195 0.000 0.990 99 V HN 0.822 nan 8.190 nan 0.000 0.430 100 R N 3.463 124.016 120.500 0.088 0.000 2.357 100 R HA 0.365 4.705 4.340 0.001 0.000 0.296 100 R C 0.064 176.413 176.300 0.081 0.000 1.052 100 R CA -0.469 55.680 56.100 0.081 0.000 0.988 100 R CB 0.981 31.353 30.300 0.120 0.000 1.025 100 R HN 0.829 nan 8.270 nan 0.000 0.469 101 Q N 3.956 123.787 119.800 0.052 0.000 2.297 101 Q HA 0.100 4.440 4.340 0.001 0.000 0.267 101 Q C -1.050 175.032 176.000 0.137 0.000 1.006 101 Q CA -0.420 55.430 55.803 0.079 0.000 0.896 101 Q CB 0.886 29.656 28.738 0.054 0.000 1.186 101 Q HN 0.475 nan 8.270 nan 0.000 0.392 102 L N 4.857 126.182 121.223 0.171 0.000 2.305 102 L HA 0.371 4.712 4.340 0.001 0.000 0.281 102 L C -0.939 176.066 176.870 0.224 0.000 1.085 102 L CA 0.468 55.423 54.840 0.192 0.000 0.813 102 L CB 0.975 43.153 42.059 0.198 0.000 1.157 102 L HN 0.846 nan 8.230 nan 0.000 0.436 103 E N 3.757 124.077 120.200 0.198 0.000 2.390 103 E HA 0.572 4.922 4.350 0.001 0.000 0.280 103 E C -1.627 175.057 176.600 0.141 0.000 0.992 103 E CA -0.752 55.690 56.400 0.070 0.000 0.790 103 E CB 1.533 31.184 29.700 -0.082 0.000 1.248 103 E HN 0.558 nan 8.360 nan 0.000 0.447 104 Y N -0.518 119.678 120.300 -0.175 0.000 2.894 104 Y HA 0.478 5.028 4.550 0.001 0.000 0.271 104 Y C -1.213 174.564 175.900 -0.206 0.000 1.862 104 Y CA -1.193 56.824 58.100 -0.137 0.000 1.059 104 Y CB 0.165 38.580 38.460 -0.076 0.000 2.788 104 Y HN 0.679 nan 8.280 nan 0.000 0.361 105 K N 0.365 120.828 120.400 0.106 0.000 2.148 105 K HA 0.389 4.709 4.320 0.001 0.000 0.239 105 K C -0.099 176.410 176.600 -0.152 0.000 1.018 105 K CA -0.435 55.846 56.287 -0.010 0.000 0.923 105 K CB 1.247 33.836 32.500 0.148 0.000 1.117 105 K HN 0.796 nan 8.250 nan 0.000 0.477 106 H N -0.423 118.650 119.070 0.005 0.000 2.448 106 H HA 0.022 4.579 4.556 0.001 0.000 0.292 106 H C -1.016 174.321 175.328 0.014 0.000 1.035 106 H CA 0.431 56.474 56.048 -0.009 0.000 1.349 106 H CB -0.733 29.023 29.762 -0.010 0.000 1.425 106 H HN 0.539 nan 8.280 nan 0.000 0.539 107 P HA -0.029 nan 4.420 nan 0.000 0.274 107 P C 0.130 177.487 177.300 0.095 0.000 1.370 107 P CA 0.886 64.046 63.100 0.100 0.000 0.760 107 P CB -0.065 31.686 31.700 0.085 0.000 1.308 108 E N 0.012 120.270 120.200 0.096 0.000 3.935 108 E HA 0.177 4.527 4.350 0.001 0.000 0.226 108 E C -0.681 175.943 176.600 0.039 0.000 1.220 108 E CA -0.442 56.023 56.400 0.108 0.000 1.226 108 E CB 0.412 30.275 29.700 0.272 0.000 1.237 108 E HN -0.105 nan 8.360 nan 0.000 0.417 109 S N 0.314 116.035 115.700 0.034 0.000 3.516 109 S HA -0.087 4.383 4.470 0.001 0.000 0.562 109 S C 0.606 175.200 174.600 -0.011 0.000 0.655 109 S CA 0.905 59.114 58.200 0.015 0.000 1.400 109 S CB -1.005 62.203 63.200 0.014 0.000 0.946 109 S HN 1.008 nan 8.310 nan 0.000 0.871 110 G N 2.532 111.341 108.800 0.015 0.000 2.503 110 G HA2 -0.204 3.757 3.960 0.001 0.000 0.235 110 G HA3 -0.204 3.757 3.960 0.001 0.000 0.235 110 G C 0.023 174.945 174.900 0.035 0.000 1.179 110 G CA 0.931 46.041 45.100 0.017 0.000 0.944 110 G HN 0.790 nan 8.290 nan 0.000 0.580 111 E N -0.667 119.511 120.200 -0.037 0.000 3.388 111 E HA 0.537 4.888 4.350 0.001 0.000 0.390 111 E C 0.801 177.118 176.600 -0.471 0.000 0.432 111 E CA 0.666 57.007 56.400 -0.100 0.000 2.109 111 E CB 0.298 29.996 29.700 -0.003 0.000 2.195 111 E HN 0.591 nan 8.360 nan 0.000 0.488 112 T N 0.998 115.307 114.554 -0.409 0.000 2.837 112 T HA 0.480 4.831 4.350 0.001 0.000 0.285 112 T C -0.900 173.408 174.700 -0.654 0.000 0.984 112 T CA -0.636 61.116 62.100 -0.580 0.000 1.049 112 T CB 1.371 69.904 68.868 -0.559 0.000 0.947 112 T HN 0.083 nan 8.240 nan 0.000 0.472 113 V N 3.871 123.284 119.914 -0.834 0.000 2.435 113 V HA 0.416 4.536 4.120 0.001 0.000 0.290 113 V C -1.053 174.617 176.094 -0.707 0.000 1.030 113 V CA -0.908 60.924 62.300 -0.780 0.000 0.881 113 V CB 0.654 31.804 31.823 -1.122 0.000 0.983 113 V HN 0.771 nan 8.190 nan 0.000 0.445 114 Y N 1.845 122.055 120.300 -0.150 0.000 2.352 114 Y HA 0.631 5.182 4.550 0.001 0.000 0.339 114 Y C 1.003 176.931 175.900 0.047 0.000 0.992 114 Y CA -0.545 57.543 58.100 -0.020 0.000 1.100 114 Y CB 1.575 40.043 38.460 0.014 0.000 1.192 114 Y HN 0.767 nan 8.280 nan 0.000 0.458 115 G N 1.571 110.526 108.800 0.258 0.000 2.380 115 G HA2 0.246 4.206 3.960 0.001 0.000 0.242 115 G HA3 0.246 4.206 3.960 0.001 0.000 0.242 115 G C 0.735 175.752 174.900 0.194 0.000 1.298 115 G CA -0.421 44.812 45.100 0.221 0.000 0.878 115 G HN 0.640 nan 8.290 nan 0.000 0.542 116 V N 2.045 122.053 119.914 0.158 0.000 2.244 116 V HA -0.209 3.912 4.120 0.001 0.000 0.244 116 V C 2.872 179.063 176.094 0.161 0.000 1.042 116 V CA 2.101 64.478 62.300 0.129 0.000 1.006 116 V CB -0.768 31.102 31.823 0.080 0.000 0.641 116 V HN 0.873 nan 8.190 nan 0.000 0.446 117 C N 0.631 120.038 119.300 0.177 0.000 2.475 117 C HA -0.060 4.401 4.460 0.001 0.000 0.279 117 C C 3.329 178.461 174.990 0.237 0.000 1.322 117 C CA 1.166 60.332 59.018 0.247 0.000 1.734 117 C CB -0.967 26.934 27.740 0.269 0.000 2.005 117 C HN 0.772 nan 8.230 nan 0.000 0.495 118 S N -0.689 115.131 115.700 0.200 0.000 2.406 118 S HA -0.118 4.353 4.470 0.001 0.000 0.228 118 S C 1.610 176.238 174.600 0.045 0.000 1.020 118 S CA 1.925 60.195 58.200 0.117 0.000 0.965 118 S CB -0.862 62.436 63.200 0.164 0.000 0.798 118 S HN 0.633 nan 8.310 nan 0.000 0.488 119 T N 1.250 115.869 114.554 0.108 0.000 2.737 119 T HA -0.041 4.310 4.350 0.001 0.000 0.265 119 T C 1.443 176.198 174.700 0.092 0.000 1.038 119 T CA 1.422 63.572 62.100 0.084 0.000 1.144 119 T CB -0.663 68.298 68.868 0.155 0.000 0.866 119 T HN 0.564 nan 8.240 nan 0.000 0.434 120 Y N 1.888 122.201 120.300 0.021 0.000 2.114 120 Y HA -0.135 4.416 4.550 0.001 0.000 0.282 120 Y C 1.922 177.807 175.900 -0.024 0.000 1.165 120 Y CA 1.174 59.283 58.100 0.014 0.000 1.148 120 Y CB -0.667 37.803 38.460 0.016 0.000 0.972 120 Y HN 0.143 nan 8.280 nan 0.000 0.504 121 L N -0.467 120.604 121.223 -0.253 0.000 2.131 121 L HA -0.141 4.200 4.340 0.001 0.000 0.206 121 L C 2.473 179.147 176.870 -0.325 0.000 1.087 121 L CA 1.703 56.304 54.840 -0.399 0.000 0.767 121 L CB -0.784 41.089 42.059 -0.309 0.000 0.917 121 L HN 0.389 nan 8.230 nan 0.000 0.441 122 T N -4.974 109.396 114.554 -0.307 0.000 3.072 122 T HA -0.142 4.209 4.350 0.001 0.000 0.266 122 T C 1.115 175.524 174.700 -0.484 0.000 1.127 122 T CA 0.890 62.761 62.100 -0.383 0.000 1.107 122 T CB -0.376 68.241 68.868 -0.418 0.000 0.910 122 T HN 0.432 nan 8.240 nan 0.000 0.513 123 H N -0.571 118.427 119.070 -0.121 0.000 2.674 123 H HA 0.511 5.067 4.556 0.001 0.000 0.274 123 H C 0.182 175.434 175.328 -0.128 0.000 1.121 123 H CA -0.736 55.250 56.048 -0.104 0.000 1.132 123 H CB 0.427 30.143 29.762 -0.075 0.000 1.606 123 H HN 0.319 nan 8.280 nan 0.000 0.558 124 I N 2.008 122.493 120.570 -0.141 0.000 2.575 124 I HA -0.002 4.169 4.170 0.001 0.000 0.285 124 I C -0.093 175.950 176.117 -0.123 0.000 1.085 124 I CA -0.386 60.805 61.300 -0.183 0.000 1.403 124 I CB 0.593 38.376 38.000 -0.363 0.000 1.409 124 I HN 0.149 nan 8.210 nan 0.000 0.557 125 E N 7.941 128.092 120.200 -0.083 0.000 2.277 125 E HA 0.338 4.689 4.350 0.001 0.000 0.274 125 E C -2.287 174.266 176.600 -0.078 0.000 1.022 125 E CA -2.046 54.316 56.400 -0.064 0.000 0.853 125 E CB 0.614 30.293 29.700 -0.034 0.000 1.086 125 E HN 0.348 nan 8.360 nan 0.000 0.397 126 P HA -0.017 nan 4.420 nan 0.000 0.262 126 P C 0.733 178.006 177.300 -0.044 0.000 1.182 126 P CA 1.170 64.227 63.100 -0.072 0.000 0.761 126 P CB 0.380 32.045 31.700 -0.059 0.000 0.795 127 G N 1.672 110.450 108.800 -0.036 0.000 2.234 127 G HA2 -0.234 3.727 3.960 0.001 0.000 0.235 127 G HA3 -0.234 3.727 3.960 0.001 0.000 0.235 127 G C 0.410 175.304 174.900 -0.010 0.000 0.997 127 G CA -0.027 45.062 45.100 -0.018 0.000 0.623 127 G HN 0.581 nan 8.290 nan 0.000 0.514 128 S N 1.277 116.971 115.700 -0.011 0.000 2.572 128 S HA 0.448 4.919 4.470 0.001 0.000 0.279 128 S C 0.234 174.849 174.600 0.026 0.000 1.341 128 S CA -0.077 58.128 58.200 0.009 0.000 1.043 128 S CB 1.232 64.436 63.200 0.007 0.000 0.887 128 S HN 0.489 nan 8.310 nan 0.000 0.516 129 E N 1.046 121.261 120.200 0.025 0.000 2.249 129 E HA 0.482 4.833 4.350 0.001 0.000 0.280 129 E C -1.006 175.615 176.600 0.036 0.000 1.016 129 E CA -0.577 55.823 56.400 0.001 0.000 0.830 129 E CB 1.207 30.883 29.700 -0.040 0.000 1.081 129 E HN 0.248 nan 8.360 nan 0.000 0.395 130 V N 2.767 122.677 119.914 -0.007 0.000 2.735 130 V HA 0.274 4.395 4.120 0.001 0.000 0.310 130 V C -0.419 175.600 176.094 -0.126 0.000 1.061 130 V CA -1.087 61.213 62.300 -0.000 0.000 0.913 130 V CB 1.968 33.782 31.823 -0.016 0.000 1.005 130 V HN 0.571 nan 8.190 nan 0.000 0.428 131 K N 4.145 124.496 120.400 -0.082 0.000 2.276 131 K HA 0.659 4.980 4.320 0.001 0.000 0.285 131 K C -1.071 175.458 176.600 -0.118 0.000 1.062 131 K CA -0.080 56.139 56.287 -0.113 0.000 0.918 131 K CB 0.987 33.448 32.500 -0.065 0.000 1.055 131 K HN 0.505 nan 8.250 nan 0.000 0.477 132 I N 2.422 122.911 120.570 -0.135 0.000 2.465 132 I HA 0.231 4.401 4.170 0.001 0.000 0.291 132 I C 0.175 176.275 176.117 -0.028 0.000 1.014 132 I CA -0.736 60.495 61.300 -0.115 0.000 1.093 132 I CB 2.180 40.090 38.000 -0.149 0.000 1.267 132 I HN 0.627 nan 8.210 nan 0.000 0.431 133 T N 1.485 116.040 114.554 0.002 0.000 2.924 133 T HA 0.954 5.304 4.350 0.001 0.000 0.291 133 T C 0.037 174.774 174.700 0.061 0.000 1.045 133 T CA -0.187 61.957 62.100 0.073 0.000 1.015 133 T CB 2.246 71.151 68.868 0.063 0.000 1.103 133 T HN 1.164 nan 8.240 nan 0.000 0.496 134 G N 1.251 110.116 108.800 0.108 0.000 2.297 134 G HA2 0.192 4.153 3.960 0.001 0.000 0.209 134 G HA3 0.192 4.153 3.960 0.001 0.000 0.209 134 G C -3.206 171.750 174.900 0.093 0.000 1.267 134 G CA -0.377 44.764 45.100 0.067 0.000 1.127 134 G HN 0.841 nan 8.290 nan 0.000 0.498 135 P HA 0.554 nan 4.420 nan 0.000 0.276 135 P C -0.107 177.208 177.300 0.025 0.000 1.261 135 P CA 0.144 63.264 63.100 0.032 0.000 0.800 135 P CB 1.613 33.346 31.700 0.056 0.000 1.066 136 V N -4.191 115.730 119.914 0.012 0.000 2.962 136 V HA 0.983 5.103 4.120 0.001 0.000 0.313 136 V C -0.199 175.905 176.094 0.017 0.000 1.099 136 V CA -0.575 61.732 62.300 0.012 0.000 0.971 136 V CB 1.063 32.888 31.823 0.003 0.000 1.028 136 V HN 1.028 nan 8.190 nan 0.000 0.430 137 G N 2.017 110.833 108.800 0.027 0.000 3.187 137 G HA2 0.056 4.016 3.960 0.001 0.000 0.682 137 G HA3 0.056 4.016 3.960 0.001 0.000 0.682 137 G C -0.689 174.242 174.900 0.053 0.000 1.266 137 G CA -0.205 44.920 45.100 0.041 0.000 0.902 137 G HN 0.959 nan 8.290 nan 0.000 0.589 138 K N 0.540 120.979 120.400 0.065 0.000 2.483 138 K HA 0.167 4.487 4.320 0.001 0.000 0.206 138 K C 1.362 178.032 176.600 0.117 0.000 1.086 138 K CA 0.339 56.671 56.287 0.075 0.000 1.052 138 K CB 1.335 33.869 32.500 0.057 0.000 0.904 138 K HN 0.540 nan 8.250 nan 0.000 0.557 139 E N 0.528 120.809 120.200 0.135 0.000 2.340 139 E HA 0.065 4.415 4.350 0.001 0.000 0.194 139 E C 0.998 177.788 176.600 0.317 0.000 0.996 139 E CA 0.637 57.152 56.400 0.192 0.000 0.869 139 E CB 0.468 30.253 29.700 0.143 0.000 0.835 139 E HN -0.012 nan 8.360 nan 0.000 0.493 140 M N 1.497 121.245 119.600 0.246 0.000 2.778 140 M HA 0.290 4.771 4.480 0.001 0.000 0.359 140 M C -0.690 175.725 176.300 0.192 0.000 1.216 140 M CA -0.117 55.355 55.300 0.286 0.000 0.935 140 M CB 0.431 33.189 32.600 0.264 0.000 1.330 140 M HN 0.050 nan 8.290 nan 0.000 0.516 141 L N 0.822 122.113 121.223 0.114 0.000 2.395 141 L HA 0.370 4.711 4.340 0.001 0.000 0.269 141 L C -0.027 176.761 176.870 -0.137 0.000 1.133 141 L CA -0.755 54.090 54.840 0.009 0.000 0.812 141 L CB 0.769 42.847 42.059 0.031 0.000 1.125 141 L HN 0.100 nan 8.230 nan 0.000 0.452 142 L N 5.177 126.239 121.223 -0.269 0.000 2.292 142 L HA 0.451 4.791 4.340 0.001 0.000 0.284 142 L C -1.910 174.784 176.870 -0.292 0.000 1.065 142 L CA -1.335 53.246 54.840 -0.431 0.000 0.806 142 L CB 0.628 42.349 42.059 -0.562 0.000 1.175 142 L HN 0.360 nan 8.230 nan 0.000 0.431 143 P HA 0.073 nan 4.420 nan 0.000 0.271 143 P C -0.612 176.611 177.300 -0.128 0.000 1.218 143 P CA -0.166 62.807 63.100 -0.211 0.000 0.780 143 P CB 0.784 32.279 31.700 -0.342 0.000 0.901 144 D N 0.098 120.461 120.400 -0.061 0.000 2.336 144 D HA -0.040 4.601 4.640 0.001 0.000 0.229 144 D C -0.000 176.419 176.300 0.199 0.000 1.061 144 D CA 0.500 54.507 54.000 0.011 0.000 0.875 144 D CB 0.048 40.842 40.800 -0.010 0.000 0.904 144 D HN 0.430 nan 8.370 nan 0.000 0.525 145 D N 0.800 121.297 120.400 0.161 0.000 2.338 145 D HA 0.046 4.686 4.640 0.001 0.000 0.255 145 D C -1.774 174.660 176.300 0.223 0.000 1.237 145 D CA -1.786 52.310 54.000 0.159 0.000 0.883 145 D CB 1.529 42.395 40.800 0.110 0.000 1.087 145 D HN -0.051 nan 8.370 nan 0.000 0.485 146 P HA 0.007 nan 4.420 nan 0.000 0.237 146 P C 0.040 177.209 177.300 -0.218 0.000 1.178 146 P CA 0.645 63.692 63.100 -0.089 0.000 0.766 146 P CB 0.291 31.863 31.700 -0.212 0.000 0.876 147 E N -0.720 119.428 120.200 -0.086 0.000 2.501 147 E HA 0.288 4.639 4.350 0.001 0.000 0.200 147 E C 0.345 176.952 176.600 0.011 0.000 1.016 147 E CA -0.445 55.885 56.400 -0.116 0.000 0.921 147 E CB 0.310 29.977 29.700 -0.054 0.000 1.034 147 E HN 0.123 nan 8.360 nan 0.000 0.468 148 A N 1.490 124.394 122.820 0.139 0.000 2.445 148 A HA 0.168 4.488 4.320 0.001 0.000 0.242 148 A C -0.089 177.702 177.584 0.345 0.000 1.075 148 A CA -0.128 52.066 52.037 0.261 0.000 0.777 148 A CB 0.091 19.257 19.000 0.278 0.000 1.013 148 A HN 0.201 nan 8.150 nan 0.000 0.493 149 N N -0.237 118.671 118.700 0.347 0.000 2.518 149 N HA 0.492 5.233 4.740 0.001 0.000 0.283 149 N C -1.291 174.458 175.510 0.399 0.000 1.119 149 N CA -0.468 52.829 53.050 0.411 0.000 0.983 149 N CB 1.651 40.373 38.487 0.392 0.000 1.139 149 N HN 0.318 nan 8.380 nan 0.000 0.465 150 V N 3.265 123.398 119.914 0.364 0.000 2.419 150 V HA 0.329 4.450 4.120 0.001 0.000 0.287 150 V C -0.303 175.946 176.094 0.259 0.000 1.017 150 V CA -0.586 61.893 62.300 0.299 0.000 0.844 150 V CB 0.791 32.700 31.823 0.144 0.000 1.011 150 V HN 0.575 nan 8.190 nan 0.000 0.429 151 I N 5.393 126.122 120.570 0.264 0.000 2.365 151 I HA 0.492 4.662 4.170 0.001 0.000 0.291 151 I C -0.088 176.131 176.117 0.170 0.000 1.004 151 I CA -0.105 61.302 61.300 0.179 0.000 1.311 151 I CB 1.365 39.436 38.000 0.119 0.000 1.401 151 I HN 0.452 nan 8.210 nan 0.000 0.491 152 M N 7.504 127.173 119.600 0.116 0.000 2.142 152 M HA 0.468 4.949 4.480 0.001 0.000 0.299 152 M C -1.200 175.132 176.300 0.053 0.000 0.960 152 M CA -0.297 55.083 55.300 0.134 0.000 0.920 152 M CB 1.848 34.546 32.600 0.164 0.000 1.541 152 M HN 0.373 nan 8.290 nan 0.000 0.429 153 L N 3.363 124.616 121.223 0.049 0.000 2.324 153 L HA 0.859 5.199 4.340 0.001 0.000 0.274 153 L C -0.368 176.550 176.870 0.081 0.000 1.012 153 L CA -0.576 54.286 54.840 0.038 0.000 0.859 153 L CB 1.139 43.198 42.059 -0.001 0.000 1.224 153 L HN 0.763 nan 8.230 nan 0.000 0.429 154 A N 1.939 124.842 122.820 0.137 0.000 2.401 154 A HA 0.924 5.245 4.320 0.001 0.000 0.310 154 A C -0.250 177.532 177.584 0.329 0.000 1.075 154 A CA -0.525 51.616 52.037 0.173 0.000 0.746 154 A CB 1.884 20.925 19.000 0.069 0.000 1.277 154 A HN 0.565 nan 8.150 nan 0.000 0.425 155 T N -0.758 113.955 114.554 0.265 0.000 2.848 155 T HA 0.683 5.034 4.350 0.001 0.000 0.285 155 T C 0.778 175.649 174.700 0.285 0.000 0.995 155 T CA 0.349 62.611 62.100 0.270 0.000 0.970 155 T CB 1.083 70.025 68.868 0.124 0.000 0.976 155 T HN 2.601 nan 8.240 nan 0.000 0.441 156 G N 3.228 112.218 108.800 0.316 0.000 2.629 156 G HA2 -0.396 3.565 3.960 0.001 0.000 0.313 156 G HA3 -0.396 3.565 3.960 0.001 0.000 0.313 156 G C 1.146 176.260 174.900 0.356 0.000 1.217 156 G CA 1.468 46.727 45.100 0.264 0.000 0.994 156 G HN 1.948 nan 8.290 nan 0.000 0.549 157 T N -0.604 114.111 114.554 0.268 0.000 3.148 157 T HA 0.361 4.712 4.350 0.001 0.000 0.253 157 T C 2.274 177.134 174.700 0.267 0.000 1.134 157 T CA 1.296 63.559 62.100 0.272 0.000 1.051 157 T CB -0.014 69.022 68.868 0.281 0.000 0.959 157 T HN 1.669 nan 8.240 nan 0.000 0.525 158 G N 1.405 110.349 108.800 0.240 0.000 2.586 158 G HA2 -0.055 3.906 3.960 0.001 0.000 0.215 158 G HA3 -0.055 3.906 3.960 0.001 0.000 0.215 158 G C 1.190 176.126 174.900 0.061 0.000 1.128 158 G CA 0.294 45.492 45.100 0.163 0.000 0.774 158 G HN 0.541 nan 8.290 nan 0.000 0.543 159 I N 1.183 121.775 120.570 0.037 0.000 2.756 159 I HA 0.040 4.211 4.170 0.001 0.000 0.262 159 I C 2.772 178.781 176.117 -0.181 0.000 1.225 159 I CA 0.765 61.960 61.300 -0.176 0.000 1.472 159 I CB -0.111 37.734 38.000 -0.258 0.000 1.094 159 I HN 0.170 nan 8.210 nan 0.000 0.454 160 A N 1.974 124.746 122.820 -0.080 0.000 1.865 160 A HA -0.111 4.209 4.320 0.001 0.000 0.217 160 A C 0.118 177.503 177.584 -0.333 0.000 1.191 160 A CA 2.093 54.038 52.037 -0.153 0.000 0.623 160 A CB -2.246 16.732 19.000 -0.036 0.000 0.826 160 A HN 0.419 nan 8.150 nan 0.000 0.444 161 P HA -0.141 nan 4.420 nan 0.000 0.219 161 P C 1.391 177.992 177.300 -1.165 0.000 1.150 161 P CA 1.149 63.870 63.100 -0.632 0.000 0.814 161 P CB -0.249 31.216 31.700 -0.391 0.000 0.787 162 M N -0.415 118.754 119.600 -0.717 0.000 2.175 162 M HA -0.080 4.400 4.480 0.001 0.000 0.264 162 M C 2.380 178.365 176.300 -0.525 0.000 1.063 162 M CA 1.359 56.329 55.300 -0.550 0.000 1.119 162 M CB -1.692 30.764 32.600 -0.241 0.000 1.377 162 M HN -0.018 nan 8.290 nan 0.000 0.415 163 R N 0.556 120.685 120.500 -0.618 0.000 2.092 163 R HA -0.133 4.207 4.340 0.001 0.000 0.231 163 R C 2.272 178.108 176.300 -0.773 0.000 1.119 163 R CA 2.072 57.651 56.100 -0.868 0.000 0.970 163 R CB -0.206 29.377 30.300 -1.196 0.000 0.864 163 R HN 0.552 nan 8.270 nan 0.000 0.440 164 T N -1.521 112.635 114.554 -0.664 0.000 2.821 164 T HA -0.139 4.211 4.350 0.001 0.000 0.267 164 T C 1.683 176.233 174.700 -0.250 0.000 1.046 164 T CA 1.065 62.900 62.100 -0.442 0.000 1.139 164 T CB -0.440 68.188 68.868 -0.400 0.000 0.871 164 T HN 0.214 nan 8.240 nan 0.000 0.454 165 Y N 1.656 121.792 120.300 -0.272 0.000 2.133 165 Y HA 0.248 4.799 4.550 0.001 0.000 0.287 165 Y C 2.531 178.293 175.900 -0.230 0.000 1.134 165 Y CA -0.232 57.686 58.100 -0.302 0.000 1.133 165 Y CB -1.183 37.038 38.460 -0.398 0.000 0.987 165 Y HN 0.175 nan 8.280 nan 0.000 0.502 166 L N -1.887 119.351 121.223 0.025 0.000 2.093 166 L HA -0.235 4.105 4.340 0.001 0.000 0.208 166 L C 2.488 179.507 176.870 0.249 0.000 1.085 166 L CA 1.179 56.081 54.840 0.103 0.000 0.755 166 L CB -0.523 41.639 42.059 0.172 0.000 0.904 166 L HN 0.392 nan 8.230 nan 0.000 0.435 167 W N 0.243 121.446 121.300 -0.162 0.000 2.381 167 W HA -0.194 4.466 4.660 0.001 0.000 0.301 167 W C 2.831 179.288 176.519 -0.104 0.000 1.205 167 W CA 0.532 57.809 57.345 -0.113 0.000 1.285 167 W CB -0.105 29.286 29.460 -0.115 0.000 1.133 167 W HN 0.163 nan 8.180 nan 0.000 0.521 168 R N 0.347 120.921 120.500 0.123 0.000 2.105 168 R HA -0.189 4.151 4.340 0.001 0.000 0.239 168 R C 2.133 178.423 176.300 -0.017 0.000 1.135 168 R CA 1.691 57.816 56.100 0.041 0.000 0.967 168 R CB -0.421 29.854 30.300 -0.042 0.000 0.861 168 R HN 0.134 nan 8.270 nan 0.000 0.442 169 M N -1.276 118.177 119.600 -0.243 0.000 2.200 169 M HA -0.017 4.463 4.480 0.001 0.000 0.265 169 M C 0.719 176.520 176.300 -0.831 0.000 1.066 169 M CA 1.483 56.357 55.300 -0.710 0.000 1.127 169 M CB 0.309 32.012 32.600 -1.495 0.000 1.379 169 M HN 0.123 nan 8.290 nan 0.000 0.420 170 F N -1.329 118.477 119.950 -0.240 0.000 2.831 170 F HA 0.257 4.785 4.527 0.001 0.000 0.334 170 F C 0.420 176.103 175.800 -0.196 0.000 1.071 170 F CA -0.555 57.215 58.000 -0.384 0.000 1.172 170 F CB 0.293 38.989 39.000 -0.508 0.000 1.054 170 F HN -0.332 nan 8.300 nan 0.000 0.572 171 K N 2.020 122.389 120.400 -0.053 0.000 2.322 171 K HA 0.035 4.355 4.320 0.001 0.000 0.283 171 K C 0.502 177.098 176.600 -0.007 0.000 1.042 171 K CA 0.096 56.324 56.287 -0.099 0.000 0.958 171 K CB 0.802 33.188 32.500 -0.191 0.000 0.984 171 K HN 0.068 nan 8.250 nan 0.000 0.473 172 D N 2.426 122.834 120.400 0.012 0.000 2.133 172 D HA -0.206 4.434 4.640 0.001 0.000 0.195 172 D C 1.530 177.838 176.300 0.013 0.000 0.997 172 D CA 1.675 55.694 54.000 0.032 0.000 0.840 172 D CB 0.205 41.018 40.800 0.021 0.000 0.947 172 D HN 0.649 nan 8.370 nan 0.000 0.452 173 A N 1.063 123.881 122.820 -0.004 0.000 1.969 173 A HA -0.157 4.163 4.320 0.001 0.000 0.218 173 A C 2.085 179.664 177.584 -0.008 0.000 1.169 173 A CA 1.113 53.145 52.037 -0.010 0.000 0.635 173 A CB -0.175 18.820 19.000 -0.009 0.000 0.810 173 A HN 0.050 nan 8.150 nan 0.000 0.445 174 E N 0.042 120.256 120.200 0.023 0.000 2.072 174 E HA -0.129 4.221 4.350 0.001 0.000 0.191 174 E C 2.235 178.868 176.600 0.056 0.000 0.985 174 E CA 0.800 57.239 56.400 0.066 0.000 0.801 174 E CB -0.313 29.449 29.700 0.103 0.000 0.750 174 E HN 0.583 nan 8.360 nan 0.000 0.452 175 R N 0.454 120.978 120.500 0.040 0.000 2.096 175 R HA -0.061 4.280 4.340 0.001 0.000 0.235 175 R C 2.271 178.589 176.300 0.030 0.000 1.127 175 R CA 1.171 57.295 56.100 0.041 0.000 0.968 175 R CB -0.263 30.062 30.300 0.041 0.000 0.861 175 R HN 0.069 nan 8.270 nan 0.000 0.440 176 A N 0.766 123.594 122.820 0.013 0.000 2.015 176 A HA -0.001 4.320 4.320 0.001 0.000 0.219 176 A C 2.169 179.739 177.584 -0.022 0.000 1.163 176 A CA 1.480 53.515 52.037 -0.003 0.000 0.646 176 A CB -0.226 18.768 19.000 -0.011 0.000 0.806 176 A HN 0.380 nan 8.150 nan 0.000 0.448 177 A N -0.470 122.323 122.820 -0.044 0.000 2.081 177 A HA 0.109 4.429 4.320 0.001 0.000 0.214 177 A C 0.560 178.136 177.584 -0.013 0.000 1.158 177 A CA 0.228 52.199 52.037 -0.110 0.000 0.724 177 A CB 0.007 18.812 19.000 -0.326 0.000 0.826 177 A HN 0.434 nan 8.150 nan 0.000 0.463 178 N N 0.331 119.068 118.700 0.063 0.000 2.800 178 N HA 0.262 5.002 4.740 0.001 0.000 0.240 178 N C -2.563 173.001 175.510 0.090 0.000 1.096 178 N CA -1.212 51.907 53.050 0.114 0.000 0.877 178 N CB 1.250 39.843 38.487 0.177 0.000 1.138 178 N HN 0.038 nan 8.380 nan 0.000 0.509 179 P HA -0.078 nan 4.420 nan 0.000 0.218 179 P C 1.080 178.415 177.300 0.057 0.000 1.149 179 P CA 1.072 64.199 63.100 0.045 0.000 0.817 179 P CB 0.578 32.296 31.700 0.029 0.000 0.785 180 E N -1.993 118.254 120.200 0.078 0.000 2.268 180 E HA -0.129 4.221 4.350 0.001 0.000 0.195 180 E C 0.084 176.777 176.600 0.154 0.000 0.995 180 E CA 0.792 57.246 56.400 0.091 0.000 0.836 180 E CB -0.126 29.622 29.700 0.080 0.000 0.763 180 E HN 0.346 nan 8.360 nan 0.000 0.491 181 Y N 1.686 121.989 120.300 0.006 0.000 2.555 181 Y HA 0.153 4.703 4.550 0.001 0.000 0.326 181 Y C -0.814 175.093 175.900 0.010 0.000 0.984 181 Y CA -0.743 57.362 58.100 0.007 0.000 1.298 181 Y CB 0.636 39.091 38.460 -0.008 0.000 1.094 181 Y HN -0.259 nan 8.280 nan 0.000 0.500 182 Q N 6.904 126.570 119.800 -0.224 0.000 2.456 182 Q HA 0.160 4.501 4.340 0.001 0.000 0.252 182 Q C -1.046 174.752 176.000 -0.337 0.000 1.042 182 Q CA -0.679 54.996 55.803 -0.214 0.000 0.766 182 Q CB 1.384 30.068 28.738 -0.090 0.000 1.196 182 Q HN 0.728 nan 8.270 nan 0.000 0.504 183 F N 3.393 122.950 119.950 -0.656 0.000 2.538 183 F HA -0.000 4.527 4.527 0.001 0.000 0.371 183 F C 0.984 176.612 175.800 -0.287 0.000 1.087 183 F CA 0.623 58.244 58.000 -0.631 0.000 1.250 183 F CB 0.532 39.085 39.000 -0.745 0.000 1.110 183 F HN 0.364 nan 8.300 nan 0.000 0.570 184 K N 3.624 123.505 120.400 -0.865 0.000 2.609 184 K HA 0.387 4.707 4.320 0.001 0.000 0.195 184 K C 0.482 176.708 176.600 -0.623 0.000 1.144 184 K CA -0.172 55.800 56.287 -0.526 0.000 1.084 184 K CB 0.166 32.515 32.500 -0.251 0.000 0.877 184 K HN 0.665 nan 8.250 nan 0.000 0.540 185 G N 1.032 109.039 108.800 -1.321 0.000 2.582 185 G HA2 0.354 4.314 3.960 0.001 0.000 0.232 185 G HA3 0.354 4.314 3.960 0.001 0.000 0.232 185 G C -1.176 173.681 174.900 -0.072 0.000 1.458 185 G CA -0.519 44.207 45.100 -0.623 0.000 1.062 185 G HN 0.191 nan 8.290 nan 0.000 0.566 186 F N 0.767 120.813 119.950 0.159 0.000 2.520 186 F HA 0.633 5.161 4.527 0.001 0.000 0.322 186 F C 0.009 176.129 175.800 0.534 0.000 1.103 186 F CA -1.171 57.031 58.000 0.337 0.000 0.926 186 F CB 2.218 41.336 39.000 0.197 0.000 1.154 186 F HN 0.529 nan 8.300 nan 0.000 0.453 187 S N 4.687 120.258 115.700 -0.215 0.000 2.548 187 S HA 0.638 5.108 4.470 0.001 0.000 0.286 187 S C -2.011 172.373 174.600 -0.360 0.000 1.098 187 S CA -0.629 57.513 58.200 -0.096 0.000 0.930 187 S CB 1.956 65.314 63.200 0.263 0.000 1.070 187 S HN 0.791 nan 8.310 nan 0.000 0.480 188 W N 3.680 124.790 121.300 -0.317 0.000 2.687 188 W HA 0.582 5.243 4.660 0.001 0.000 0.328 188 W C -2.222 174.258 176.519 -0.064 0.000 1.012 188 W CA -1.704 55.460 57.345 -0.302 0.000 1.262 188 W CB 1.480 30.821 29.460 -0.200 0.000 1.331 188 W HN 0.744 nan 8.180 nan 0.000 0.433 189 L N 7.216 128.622 121.223 0.305 0.000 2.272 189 L HA 0.639 4.979 4.340 0.001 0.000 0.289 189 L C -1.158 175.799 176.870 0.145 0.000 1.032 189 L CA -0.470 54.498 54.840 0.213 0.000 0.810 189 L CB 1.400 43.652 42.059 0.321 0.000 1.205 189 L HN 0.076 nan 8.230 nan 0.000 0.422 190 V N 6.177 126.112 119.914 0.036 0.000 2.370 190 V HA 0.400 4.521 4.120 0.001 0.000 0.283 190 V C -0.643 175.607 176.094 0.261 0.000 1.023 190 V CA -0.415 61.937 62.300 0.086 0.000 0.857 190 V CB 1.023 32.805 31.823 -0.068 0.000 0.985 190 V HN 0.605 nan 8.190 nan 0.000 0.443 191 F N 4.042 124.088 119.950 0.160 0.000 2.460 191 F HA 0.784 5.312 4.527 0.001 0.000 0.341 191 F C 0.469 176.401 175.800 0.220 0.000 1.130 191 F CA -1.633 56.498 58.000 0.218 0.000 0.962 191 F CB 1.542 40.743 39.000 0.337 0.000 1.171 191 F HN 0.525 nan 8.300 nan 0.000 0.436 192 G N 5.908 114.861 108.800 0.255 0.000 2.329 192 G HA2 0.563 4.523 3.960 0.001 0.000 0.309 192 G HA3 0.563 4.523 3.960 0.001 0.000 0.309 192 G C -1.266 173.525 174.900 -0.182 0.000 1.110 192 G CA -0.436 44.689 45.100 0.040 0.000 0.923 192 G HN 0.786 nan 8.290 nan 0.000 0.430 193 V N 0.670 120.412 119.914 -0.287 0.000 3.130 193 V HA 0.708 4.828 4.120 0.001 0.000 0.310 193 V C -2.065 173.933 176.094 -0.160 0.000 1.158 193 V CA -2.088 60.039 62.300 -0.289 0.000 1.029 193 V CB 2.304 33.820 31.823 -0.511 0.000 1.057 193 V HN 0.382 nan 8.190 nan 0.000 0.436 194 P HA 0.072 nan 4.420 nan 0.000 0.221 194 P C 0.564 177.807 177.300 -0.094 0.000 1.155 194 P CA 1.605 64.663 63.100 -0.070 0.000 0.812 194 P CB 0.224 31.910 31.700 -0.024 0.000 0.801 195 T N -5.829 108.656 114.554 -0.115 0.000 2.812 195 T HA 0.375 4.726 4.350 0.001 0.000 0.294 195 T C 0.953 175.560 174.700 -0.155 0.000 1.159 195 T CA -0.340 61.694 62.100 -0.111 0.000 1.008 195 T CB 1.057 69.880 68.868 -0.074 0.000 1.289 195 T HN -0.312 nan 8.240 nan 0.000 0.514 196 T N 2.026 116.496 114.554 -0.141 0.000 2.777 196 T HA 0.089 4.439 4.350 0.001 0.000 0.266 196 T C -0.907 173.711 174.700 -0.138 0.000 1.040 196 T CA 1.463 63.461 62.100 -0.171 0.000 1.141 196 T CB -1.069 67.727 68.868 -0.121 0.000 0.868 196 T HN 0.625 nan 8.240 nan 0.000 0.444 197 P HA 0.044 nan 4.420 nan 0.000 0.234 197 P C 0.336 177.590 177.300 -0.077 0.000 1.167 197 P CA 0.885 63.944 63.100 -0.069 0.000 0.763 197 P CB -0.289 31.383 31.700 -0.047 0.000 0.835 198 N N -0.560 118.076 118.700 -0.106 0.000 2.280 198 N HA 0.129 4.869 4.740 0.001 0.000 0.192 198 N C 0.433 175.855 175.510 -0.148 0.000 1.109 198 N CA -0.119 52.865 53.050 -0.111 0.000 0.855 198 N CB -0.262 38.157 38.487 -0.113 0.000 0.974 198 N HN 0.135 nan 8.380 nan 0.000 0.482 199 I N 2.309 122.778 120.570 -0.168 0.000 2.460 199 I HA -0.004 4.166 4.170 0.001 0.000 0.297 199 I C -0.146 176.030 176.117 0.098 0.000 1.139 199 I CA -0.082 61.152 61.300 -0.110 0.000 1.340 199 I CB -0.046 37.828 38.000 -0.211 0.000 1.444 199 I HN -0.030 nan 8.210 nan 0.000 0.557 200 L N 7.870 129.229 121.223 0.228 0.000 2.499 200 L HA 0.002 4.343 4.340 0.001 0.000 0.273 200 L C 0.167 177.119 176.870 0.137 0.000 1.195 200 L CA -0.195 54.651 54.840 0.009 0.000 0.882 200 L CB -0.417 41.650 42.059 0.013 0.000 1.133 200 L HN 0.599 nan 8.230 nan 0.000 0.483 201 Y N 0.719 121.120 120.300 0.167 0.000 3.929 201 Y HA -0.329 4.222 4.550 0.001 0.000 0.225 201 Y C 1.684 177.728 175.900 0.239 0.000 1.200 201 Y CA 0.989 59.199 58.100 0.182 0.000 1.791 201 Y CB -1.913 36.652 38.460 0.176 0.000 1.561 201 Y HN 0.642 nan 8.280 nan 0.000 0.657 202 K N 0.704 121.277 120.400 0.288 0.000 2.074 202 K HA -0.270 4.050 4.320 0.001 0.000 0.209 202 K C 1.477 178.233 176.600 0.260 0.000 1.048 202 K CA 2.300 58.755 56.287 0.281 0.000 0.926 202 K CB 0.015 32.601 32.500 0.143 0.000 0.713 202 K HN 0.520 nan 8.250 nan 0.000 0.444 203 E N 0.453 120.771 120.200 0.197 0.000 2.107 203 E HA -0.115 4.236 4.350 0.001 0.000 0.191 203 E C 1.741 178.425 176.600 0.139 0.000 0.982 203 E CA 1.294 57.783 56.400 0.147 0.000 0.809 203 E CB 0.121 29.883 29.700 0.103 0.000 0.756 203 E HN 0.416 nan 8.360 nan 0.000 0.459 204 E N 0.125 120.433 120.200 0.180 0.000 2.158 204 E HA -0.041 4.309 4.350 0.001 0.000 0.191 204 E C 1.971 178.611 176.600 0.066 0.000 0.982 204 E CA 0.366 56.813 56.400 0.080 0.000 0.823 204 E CB 0.027 29.806 29.700 0.131 0.000 0.766 204 E HN 0.223 nan 8.360 nan 0.000 0.468 205 L N 0.932 122.312 121.223 0.262 0.000 2.056 205 L HA -0.176 4.164 4.340 0.001 0.000 0.207 205 L C 2.173 179.208 176.870 0.275 0.000 1.078 205 L CA 1.293 56.310 54.840 0.295 0.000 0.749 205 L CB -0.287 42.041 42.059 0.449 0.000 0.901 205 L HN 0.111 nan 8.230 nan 0.000 0.433 206 E N -0.467 119.883 120.200 0.250 0.000 2.285 206 E HA -0.202 4.149 4.350 0.001 0.000 0.194 206 E C 1.984 178.654 176.600 0.118 0.000 0.997 206 E CA 0.450 56.971 56.400 0.202 0.000 0.845 206 E CB 0.117 29.936 29.700 0.199 0.000 0.782 206 E HN 0.421 nan 8.360 nan 0.000 0.491 207 E N 0.985 121.226 120.200 0.069 0.000 2.107 207 E HA -0.155 4.195 4.350 0.001 0.000 0.191 207 E C 2.057 178.651 176.600 -0.009 0.000 0.982 207 E CA 0.559 56.966 56.400 0.012 0.000 0.809 207 E CB 0.081 29.767 29.700 -0.024 0.000 0.756 207 E HN 0.228 nan 8.360 nan 0.000 0.459 208 I N 1.145 121.686 120.570 -0.049 0.000 2.163 208 I HA -0.309 3.862 4.170 0.001 0.000 0.243 208 I C 2.848 178.971 176.117 0.009 0.000 1.085 208 I CA 1.304 62.536 61.300 -0.112 0.000 1.347 208 I CB -0.354 37.398 38.000 -0.413 0.000 1.044 208 I HN 0.244 nan 8.210 nan 0.000 0.408 209 Q N 0.396 120.309 119.800 0.188 0.000 2.226 209 Q HA -0.231 4.109 4.340 0.001 0.000 0.204 209 Q C 2.130 178.185 176.000 0.091 0.000 0.975 209 Q CA 1.243 57.206 55.803 0.266 0.000 0.866 209 Q CB 0.150 29.024 28.738 0.226 0.000 0.915 209 Q HN 0.517 nan 8.270 nan 0.000 0.440 210 Q N -0.127 119.700 119.800 0.045 0.000 2.269 210 Q HA -0.043 4.298 4.340 0.001 0.000 0.201 210 Q C 1.519 177.480 176.000 -0.064 0.000 0.946 210 Q CA 0.824 56.624 55.803 -0.004 0.000 0.877 210 Q CB 0.243 28.979 28.738 -0.003 0.000 0.963 210 Q HN 0.297 nan 8.270 nan 0.000 0.472 211 K N -0.617 119.721 120.400 -0.103 0.000 2.243 211 K HA -0.036 4.285 4.320 0.001 0.000 0.201 211 K C -0.006 176.276 176.600 -0.530 0.000 1.051 211 K CA 0.689 56.782 56.287 -0.324 0.000 0.970 211 K CB 0.410 32.690 32.500 -0.367 0.000 0.755 211 K HN 0.071 nan 8.250 nan 0.000 0.465 212 Y N 0.044 120.294 120.300 -0.082 0.000 2.470 212 Y HA 0.190 4.740 4.550 0.001 0.000 0.352 212 Y C -2.047 173.843 175.900 -0.016 0.000 0.967 212 Y CA -2.050 56.013 58.100 -0.062 0.000 1.121 212 Y CB 1.062 39.397 38.460 -0.209 0.000 1.149 212 Y HN 0.015 nan 8.280 nan 0.000 0.641 213 P HA -0.106 nan 4.420 nan 0.000 0.226 213 P C 0.293 177.649 177.300 0.094 0.000 1.153 213 P CA 1.428 64.564 63.100 0.059 0.000 0.777 213 P CB 0.609 32.314 31.700 0.009 0.000 0.794 214 D N -0.568 119.915 120.400 0.138 0.000 2.346 214 D HA 0.015 4.656 4.640 0.001 0.000 0.206 214 D C 1.056 177.542 176.300 0.310 0.000 1.001 214 D CA 0.586 54.679 54.000 0.155 0.000 0.871 214 D CB -0.158 40.706 40.800 0.107 0.000 0.943 214 D HN 0.318 nan 8.370 nan 0.000 0.518 215 N N -0.909 118.019 118.700 0.379 0.000 2.227 215 N HA 0.085 4.825 4.740 0.001 0.000 0.196 215 N C -0.585 175.219 175.510 0.490 0.000 1.142 215 N CA -0.145 53.216 53.050 0.518 0.000 0.887 215 N CB 0.983 39.819 38.487 0.582 0.000 1.022 215 N HN -0.062 nan 8.380 nan 0.000 0.500 216 F N 1.369 121.359 119.950 0.067 0.000 2.573 216 F HA 0.476 5.004 4.527 0.001 0.000 0.316 216 F C -1.062 174.681 175.800 -0.096 0.000 1.148 216 F CA -1.202 56.719 58.000 -0.132 0.000 0.940 216 F CB 1.263 40.035 39.000 -0.379 0.000 1.214 216 F HN -0.316 nan 8.300 nan 0.000 0.448 217 R N 6.050 126.072 120.500 -0.796 0.000 2.562 217 R HA 0.748 5.089 4.340 0.001 0.000 0.298 217 R C -2.177 173.493 176.300 -1.049 0.000 0.961 217 R CA -0.893 54.720 56.100 -0.813 0.000 0.881 217 R CB 1.631 31.472 30.300 -0.766 0.000 1.159 217 R HN 0.729 nan 8.270 nan 0.000 0.450 218 L N 3.142 123.899 121.223 -0.778 0.000 2.333 218 L HA 0.527 4.867 4.340 0.001 0.000 0.280 218 L C -1.382 175.289 176.870 -0.330 0.000 1.004 218 L CA 0.150 54.663 54.840 -0.546 0.000 0.820 218 L CB 2.289 44.069 42.059 -0.465 0.000 1.247 218 L HN 0.667 nan 8.230 nan 0.000 0.416 219 T N 4.467 118.936 114.554 -0.141 0.000 2.841 219 T HA 0.541 4.892 4.350 0.001 0.000 0.285 219 T C -1.171 173.520 174.700 -0.015 0.000 0.991 219 T CA -0.201 61.877 62.100 -0.037 0.000 0.966 219 T CB 0.714 69.723 68.868 0.236 0.000 0.962 219 T HN 0.248 nan 8.240 nan 0.000 0.438 220 Y N 1.079 121.481 120.300 0.171 0.000 2.387 220 Y HA 0.664 5.214 4.550 0.001 0.000 0.330 220 Y C 0.315 176.270 175.900 0.093 0.000 1.133 220 Y CA -1.645 56.535 58.100 0.134 0.000 1.152 220 Y CB 1.354 39.866 38.460 0.087 0.000 1.215 220 Y HN 0.752 nan 8.280 nan 0.000 0.466 221 A N 4.174 127.132 122.820 0.229 0.000 2.360 221 A HA 0.692 5.012 4.320 0.001 0.000 0.309 221 A C -0.977 176.613 177.584 0.009 0.000 1.311 221 A CA -0.523 51.578 52.037 0.107 0.000 0.805 221 A CB -0.455 18.607 19.000 0.104 0.000 1.144 221 A HN 0.735 nan 8.150 nan 0.000 0.486 222 I N 3.188 123.742 120.570 -0.026 0.000 2.371 222 I HA 0.133 4.304 4.170 0.001 0.000 0.282 222 I C 1.474 177.512 176.117 -0.133 0.000 1.031 222 I CA -0.300 60.944 61.300 -0.094 0.000 1.180 222 I CB 1.769 39.715 38.000 -0.090 0.000 1.336 222 I HN 0.744 nan 8.210 nan 0.000 0.467 223 S N 5.229 120.815 115.700 -0.191 0.000 2.428 223 S HA -0.021 4.450 4.470 0.001 0.000 0.230 223 S C 1.679 176.164 174.600 -0.192 0.000 1.014 223 S CA 0.458 58.473 58.200 -0.309 0.000 0.957 223 S CB 0.006 62.906 63.200 -0.500 0.000 0.784 223 S HN 0.555 nan 8.310 nan 0.000 0.499 224 R N 0.991 121.420 120.500 -0.117 0.000 2.310 224 R HA 0.318 4.659 4.340 0.001 0.000 0.202 224 R C 0.790 177.052 176.300 -0.063 0.000 0.933 224 R CA 0.445 56.501 56.100 -0.074 0.000 1.054 224 R CB -0.284 29.986 30.300 -0.050 0.000 0.985 224 R HN 0.668 nan 8.270 nan 0.000 0.489 225 E N -0.532 119.626 120.200 -0.071 0.000 2.536 225 E HA 0.117 4.468 4.350 0.001 0.000 0.220 225 E C -0.250 176.325 176.600 -0.042 0.000 0.876 225 E CA 0.064 56.435 56.400 -0.049 0.000 1.190 225 E CB 0.933 30.605 29.700 -0.046 0.000 1.191 225 E HN 0.141 nan 8.360 nan 0.000 0.557 226 Q N 0.730 120.494 119.800 -0.060 0.000 2.375 226 Q HA 0.397 4.737 4.340 0.001 0.000 0.271 226 Q C -0.942 175.017 176.000 -0.069 0.000 1.074 226 Q CA -0.842 54.933 55.803 -0.046 0.000 0.808 226 Q CB 2.215 30.937 28.738 -0.027 0.000 1.327 226 Q HN -0.231 nan 8.270 nan 0.000 0.441 227 K N 1.891 122.265 120.400 -0.044 0.000 2.207 227 K HA 0.345 4.665 4.320 0.001 0.000 0.255 227 K C -0.334 176.249 176.600 -0.028 0.000 0.941 227 K CA -0.710 55.551 56.287 -0.044 0.000 0.825 227 K CB 1.373 33.857 32.500 -0.026 0.000 1.119 227 K HN 0.703 nan 8.250 nan 0.000 0.430 228 N N 1.062 119.747 118.700 -0.025 0.000 2.366 228 N HA 0.224 4.964 4.740 0.001 0.000 0.277 228 N C -2.035 173.476 175.510 0.001 0.000 1.275 228 N CA -1.208 51.839 53.050 -0.005 0.000 0.964 228 N CB -0.428 38.066 38.487 0.011 0.000 1.167 228 N HN 0.090 nan 8.380 nan 0.000 0.568 229 P HA -0.065 nan 4.420 nan 0.000 0.220 229 P C 0.457 177.760 177.300 0.005 0.000 1.148 229 P CA 1.389 64.490 63.100 0.002 0.000 0.803 229 P CB 0.126 31.826 31.700 -0.001 0.000 0.782 230 Q N -1.701 118.105 119.800 0.010 0.000 2.403 230 Q HA 0.290 4.631 4.340 0.001 0.000 0.203 230 Q C 1.383 177.390 176.000 0.012 0.000 0.932 230 Q CA 0.789 56.600 55.803 0.012 0.000 0.945 230 Q CB -0.505 28.244 28.738 0.019 0.000 1.045 230 Q HN 0.199 nan 8.270 nan 0.000 0.511 231 G N -0.958 107.847 108.800 0.008 0.000 2.176 231 G HA2 -0.235 3.726 3.960 0.001 0.000 0.253 231 G HA3 -0.235 3.726 3.960 0.001 0.000 0.253 231 G C 0.464 175.368 174.900 0.005 0.000 0.979 231 G CA -0.275 44.828 45.100 0.005 0.000 0.641 231 G HN 0.592 nan 8.290 nan 0.000 0.530 232 G N -0.602 108.206 108.800 0.014 0.000 2.563 232 G HA2 0.572 4.532 3.960 0.001 0.000 0.283 232 G HA3 0.572 4.532 3.960 0.001 0.000 0.283 232 G C 0.251 175.136 174.900 -0.026 0.000 1.309 232 G CA -0.676 44.437 45.100 0.022 0.000 1.022 232 G HN 0.508 nan 8.290 nan 0.000 0.501 233 R N -0.832 119.632 120.500 -0.061 0.000 2.543 233 R HA 0.175 4.516 4.340 0.001 0.000 0.277 233 R C 0.138 176.190 176.300 -0.412 0.000 1.074 233 R CA -0.492 55.456 56.100 -0.253 0.000 1.076 233 R CB 0.720 30.806 30.300 -0.356 0.000 0.993 233 R HN 0.402 nan 8.270 nan 0.000 0.459 234 M N 3.700 123.083 119.600 -0.362 0.000 2.292 234 M HA 0.102 4.582 4.480 0.001 0.000 0.342 234 M C -1.495 174.545 176.300 -0.433 0.000 1.538 234 M CA 0.619 55.761 55.300 -0.264 0.000 1.163 234 M CB -0.009 32.517 32.600 -0.123 0.000 1.823 234 M HN 0.361 nan 8.290 nan 0.000 0.462 235 Y N 3.275 123.593 120.300 0.028 0.000 2.654 235 Y HA 0.396 4.946 4.550 0.000 0.000 0.327 235 Y C 1.093 177.019 175.900 0.045 0.000 1.122 235 Y CA -0.778 57.340 58.100 0.029 0.000 1.227 235 Y CB 0.608 39.081 38.460 0.021 0.000 1.370 235 Y HN 0.648 nan 8.280 nan 0.000 0.528 236 I N 0.975 121.690 120.570 0.242 0.000 2.493 236 I HA -0.242 3.928 4.170 0.001 0.000 0.254 236 I C 2.135 178.327 176.117 0.126 0.000 1.160 236 I CA 1.227 62.623 61.300 0.160 0.000 1.445 236 I CB -0.147 37.942 38.000 0.148 0.000 1.086 236 I HN 0.762 nan 8.210 nan 0.000 0.433 237 Q N -0.060 119.818 119.800 0.129 0.000 2.291 237 Q HA -0.213 4.128 4.340 0.001 0.000 0.205 237 Q C 1.089 177.139 176.000 0.083 0.000 0.970 237 Q CA 1.328 57.184 55.803 0.089 0.000 0.876 237 Q CB -0.501 28.279 28.738 0.071 0.000 0.935 237 Q HN 0.519 nan 8.270 nan 0.000 0.455 238 D N 0.982 121.447 120.400 0.109 0.000 2.123 238 D HA -0.072 4.568 4.640 0.001 0.000 0.200 238 D C 2.018 178.360 176.300 0.070 0.000 0.976 238 D CA 0.668 54.716 54.000 0.080 0.000 0.831 238 D CB 0.023 40.872 40.800 0.082 0.000 0.974 238 D HN 0.171 nan 8.370 nan 0.000 0.469 239 R N 0.748 121.310 120.500 0.104 0.000 2.092 239 R HA -0.033 4.308 4.340 0.001 0.000 0.231 239 R C 2.378 178.789 176.300 0.185 0.000 1.119 239 R CA 0.304 56.501 56.100 0.162 0.000 0.970 239 R CB -0.840 29.578 30.300 0.196 0.000 0.864 239 R HN 0.155 nan 8.270 nan 0.000 0.440 240 V N 0.955 120.927 119.914 0.097 0.000 2.453 240 V HA -0.142 3.978 4.120 0.001 0.000 0.247 240 V C 2.458 178.574 176.094 0.036 0.000 1.048 240 V CA 1.645 63.972 62.300 0.046 0.000 1.049 240 V CB -0.660 31.169 31.823 0.010 0.000 0.672 240 V HN 0.280 nan 8.190 nan 0.000 0.457 241 A N -0.422 122.411 122.820 0.023 0.000 1.930 241 A HA -0.242 4.078 4.320 0.001 0.000 0.217 241 A C 2.266 179.839 177.584 -0.018 0.000 1.175 241 A CA 1.791 53.826 52.037 -0.004 0.000 0.627 241 A CB -0.459 18.539 19.000 -0.003 0.000 0.815 241 A HN 0.604 nan 8.150 nan 0.000 0.443 242 E N -0.781 119.397 120.200 -0.037 0.000 2.110 242 E HA -0.231 4.119 4.350 0.001 0.000 0.193 242 E C 0.702 177.156 176.600 -0.244 0.000 0.988 242 E CA 1.339 57.641 56.400 -0.162 0.000 0.804 242 E CB -0.098 29.459 29.700 -0.239 0.000 0.745 242 E HN 0.846 nan 8.360 nan 0.000 0.458 243 H N -1.471 117.647 119.070 0.081 0.000 2.486 243 H HA 0.354 4.911 4.556 0.001 0.000 0.284 243 H C 1.098 176.478 175.328 0.086 0.000 1.103 243 H CA 0.224 56.353 56.048 0.136 0.000 1.089 243 H CB 0.968 30.869 29.762 0.233 0.000 1.603 243 H HN 0.204 nan 8.280 nan 0.000 0.557 244 A N 0.591 123.475 122.820 0.106 0.000 1.908 244 A HA -0.215 4.105 4.320 0.001 0.000 0.218 244 A C 1.849 179.497 177.584 0.107 0.000 1.181 244 A CA 2.003 54.069 52.037 0.049 0.000 0.627 244 A CB -0.127 18.856 19.000 -0.027 0.000 0.818 244 A HN 0.366 nan 8.150 nan 0.000 0.445 245 D N -0.597 119.879 120.400 0.128 0.000 2.144 245 D HA -0.130 4.510 4.640 0.001 0.000 0.200 245 D C 2.223 178.658 176.300 0.226 0.000 0.978 245 D CA 1.451 55.558 54.000 0.179 0.000 0.833 245 D CB -0.304 40.574 40.800 0.129 0.000 0.961 245 D HN 0.662 nan 8.370 nan 0.000 0.470 246 Q N 0.333 120.276 119.800 0.239 0.000 2.046 246 Q HA -0.060 4.281 4.340 0.001 0.000 0.200 246 Q C 2.578 178.753 176.000 0.292 0.000 0.975 246 Q CA 0.749 56.720 55.803 0.279 0.000 0.836 246 Q CB -0.097 28.888 28.738 0.411 0.000 0.896 246 Q HN 0.276 nan 8.270 nan 0.000 0.428 247 L N -0.092 121.286 121.223 0.259 0.000 2.083 247 L HA -0.175 4.165 4.340 0.001 0.000 0.209 247 L C 2.331 179.322 176.870 0.202 0.000 1.083 247 L CA 1.078 56.024 54.840 0.177 0.000 0.752 247 L CB -0.572 41.502 42.059 0.025 0.000 0.899 247 L HN 0.523 nan 8.230 nan 0.000 0.433 248 W N 1.191 122.493 121.300 0.003 0.000 2.388 248 W HA -0.211 4.450 4.660 0.002 0.000 0.294 248 W C 2.169 178.704 176.519 0.027 0.000 1.212 248 W CA 1.225 58.546 57.345 -0.040 0.000 1.271 248 W CB -0.051 29.343 29.460 -0.110 0.000 1.126 248 W HN 0.255 nan 8.180 nan 0.000 0.535 249 Q N 0.615 120.329 119.800 -0.144 0.000 2.119 249 Q HA -0.187 4.153 4.340 0.001 0.000 0.201 249 Q C 2.406 178.318 176.000 -0.146 0.000 0.972 249 Q CA 1.812 57.474 55.803 -0.234 0.000 0.847 249 Q CB -0.393 28.320 28.738 -0.041 0.000 0.903 249 Q HN 0.373 nan 8.270 nan 0.000 0.433 250 L N -0.073 121.157 121.223 0.013 0.000 2.156 250 L HA -0.111 4.230 4.340 0.001 0.000 0.208 250 L C 2.105 179.023 176.870 0.079 0.000 1.095 250 L CA 0.695 55.596 54.840 0.102 0.000 0.770 250 L CB -0.209 42.007 42.059 0.262 0.000 0.914 250 L HN 0.248 nan 8.230 nan 0.000 0.439 251 I N -0.235 120.362 120.570 0.045 0.000 2.614 251 I HA -0.237 3.934 4.170 0.001 0.000 0.258 251 I C 2.269 178.389 176.117 0.005 0.000 1.189 251 I CA 1.102 62.474 61.300 0.119 0.000 1.462 251 I CB -0.151 38.020 38.000 0.286 0.000 1.092 251 I HN 0.212 nan 8.210 nan 0.000 0.442 252 K N 0.313 120.557 120.400 -0.260 0.000 2.288 252 K HA -0.068 4.253 4.320 0.001 0.000 0.201 252 K C 0.938 177.510 176.600 -0.047 0.000 1.048 252 K CA 0.120 56.257 56.287 -0.249 0.000 0.956 252 K CB -0.172 32.038 32.500 -0.482 0.000 0.746 252 K HN 0.213 nan 8.250 nan 0.000 0.461 253 N N 2.353 121.045 118.700 -0.012 0.000 2.454 253 N HA -0.090 4.651 4.740 0.001 0.000 0.260 253 N C 0.820 176.373 175.510 0.072 0.000 1.218 253 N CA 0.336 53.410 53.050 0.039 0.000 0.904 253 N CB 1.060 39.587 38.487 0.067 0.000 1.065 253 N HN 0.209 nan 8.380 nan 0.000 0.462 254 Q N 2.807 122.645 119.800 0.064 0.000 2.364 254 Q HA -0.086 4.254 4.340 0.001 0.000 0.209 254 Q C 0.343 176.402 176.000 0.098 0.000 0.977 254 Q CA 1.042 56.885 55.803 0.066 0.000 0.885 254 Q CB 0.118 28.888 28.738 0.053 0.000 0.941 254 Q HN 0.386 nan 8.270 nan 0.000 0.464 255 K N 0.647 121.125 120.400 0.130 0.000 2.393 255 K HA 0.141 4.461 4.320 0.001 0.000 0.193 255 K C 0.035 176.810 176.600 0.292 0.000 1.026 255 K CA 0.250 56.655 56.287 0.196 0.000 1.064 255 K CB 0.710 33.307 32.500 0.162 0.000 0.833 255 K HN 0.104 nan 8.250 nan 0.000 0.521 256 T N 1.806 116.496 114.554 0.225 0.000 2.780 256 T HA 0.189 4.539 4.350 0.001 0.000 0.294 256 T C -0.580 174.239 174.700 0.199 0.000 0.949 256 T CA -0.114 62.144 62.100 0.264 0.000 1.074 256 T CB 0.442 69.444 68.868 0.223 0.000 0.910 256 T HN 0.076 nan 8.240 nan 0.000 0.501 257 H N 1.104 120.293 119.070 0.198 0.000 2.469 257 H HA 0.517 5.074 4.556 0.001 0.000 0.342 257 H C 0.023 175.390 175.328 0.065 0.000 1.115 257 H CA -0.305 55.825 56.048 0.138 0.000 1.204 257 H CB 1.317 31.179 29.762 0.165 0.000 1.492 257 H HN 0.468 nan 8.280 nan 0.000 0.499 258 T N 3.355 117.881 114.554 -0.046 0.000 2.807 258 T HA 0.389 4.740 4.350 0.001 0.000 0.279 258 T C -1.011 173.396 174.700 -0.489 0.000 0.993 258 T CA -0.664 61.324 62.100 -0.188 0.000 0.970 258 T CB 0.418 69.110 68.868 -0.293 0.000 0.950 258 T HN 0.336 nan 8.240 nan 0.000 0.441 259 Y N 1.839 122.075 120.300 -0.105 0.000 2.376 259 Y HA 0.651 5.201 4.550 0.001 0.000 0.340 259 Y C -0.004 175.830 175.900 -0.110 0.000 0.965 259 Y CA -1.225 56.834 58.100 -0.068 0.000 1.078 259 Y CB 1.337 39.819 38.460 0.037 0.000 1.193 259 Y HN 0.479 nan 8.280 nan 0.000 0.452 260 I N 3.525 124.089 120.570 -0.010 0.000 2.439 260 I HA 0.448 4.618 4.170 0.001 0.000 0.285 260 I C -1.142 175.006 176.117 0.051 0.000 1.021 260 I CA -0.494 60.798 61.300 -0.013 0.000 1.091 260 I CB 1.472 39.420 38.000 -0.087 0.000 1.242 260 I HN 0.585 nan 8.210 nan 0.000 0.439 261 C N 4.984 124.321 119.300 0.061 0.000 2.686 261 C HA 0.979 5.439 4.460 0.001 0.000 0.318 261 C C 0.182 175.173 174.990 0.001 0.000 1.160 261 C CA 0.351 59.404 59.018 0.058 0.000 1.396 261 C CB 0.679 28.485 27.740 0.110 0.000 1.924 261 C HN 1.084 nan 8.230 nan 0.000 0.471 262 G N 3.688 112.392 108.800 -0.161 0.000 2.356 262 G HA2 0.246 4.206 3.960 0.001 0.000 0.266 262 G HA3 0.246 4.206 3.960 0.001 0.000 0.266 262 G C -1.849 172.676 174.900 -0.625 0.000 1.312 262 G CA -0.820 44.109 45.100 -0.285 0.000 0.922 262 G HN 0.842 nan 8.290 nan 0.000 0.480 263 L N 1.312 122.294 121.223 -0.401 0.000 2.371 263 L HA 0.447 4.787 4.340 0.001 0.000 0.272 263 L C 1.503 178.249 176.870 -0.206 0.000 1.124 263 L CA -0.753 53.872 54.840 -0.358 0.000 0.816 263 L CB 1.052 43.009 42.059 -0.171 0.000 1.129 263 L HN 0.597 nan 8.230 nan 0.000 0.448 264 R N 1.767 122.172 120.500 -0.160 0.000 2.638 264 R HA 0.073 4.413 4.340 0.001 0.000 0.268 264 R C 0.830 177.097 176.300 -0.056 0.000 1.006 264 R CA 1.242 57.296 56.100 -0.077 0.000 1.088 264 R CB 0.231 30.509 30.300 -0.037 0.000 0.950 264 R HN 0.937 nan 8.270 nan 0.000 0.419 265 G N 3.461 112.243 108.800 -0.029 0.000 2.184 265 G HA2 -0.278 3.683 3.960 0.001 0.000 0.206 265 G HA3 -0.278 3.683 3.960 0.001 0.000 0.206 265 G C 0.754 175.642 174.900 -0.021 0.000 0.995 265 G CA 0.437 45.522 45.100 -0.025 0.000 0.651 265 G HN 0.666 nan 8.290 nan 0.000 0.511 266 M N -0.519 119.072 119.600 -0.014 0.000 2.506 266 M HA 0.414 4.894 4.480 0.001 0.000 0.260 266 M C 1.683 178.012 176.300 0.048 0.000 1.104 266 M CA 1.884 57.189 55.300 0.008 0.000 1.112 266 M CB -0.392 32.213 32.600 0.009 0.000 1.401 266 M HN 0.152 nan 8.290 nan 0.000 0.473 267 E N 1.527 121.767 120.200 0.066 0.000 2.208 267 E HA -0.131 4.220 4.350 0.001 0.000 0.193 267 E C 1.938 178.617 176.600 0.131 0.000 0.988 267 E CA 1.187 57.664 56.400 0.128 0.000 0.828 267 E CB -0.111 29.675 29.700 0.144 0.000 0.763 267 E HN 0.664 nan 8.360 nan 0.000 0.478 268 E N 0.243 120.492 120.200 0.081 0.000 2.107 268 E HA -0.101 4.250 4.350 0.001 0.000 0.191 268 E C 2.075 178.712 176.600 0.061 0.000 0.982 268 E CA 1.010 57.452 56.400 0.070 0.000 0.809 268 E CB -0.088 29.634 29.700 0.038 0.000 0.756 268 E HN 0.315 nan 8.360 nan 0.000 0.459 269 G N 0.716 109.544 108.800 0.047 0.000 2.484 269 G HA2 -0.138 3.822 3.960 0.001 0.000 0.218 269 G HA3 -0.138 3.822 3.960 0.001 0.000 0.218 269 G C 1.503 176.428 174.900 0.042 0.000 1.130 269 G CA 0.173 45.295 45.100 0.037 0.000 0.784 269 G HN 0.183 nan 8.290 nan 0.000 0.543 270 I N 0.731 121.345 120.570 0.073 0.000 2.286 270 I HA -0.060 4.110 4.170 0.001 0.000 0.245 270 I C 2.070 178.220 176.117 0.055 0.000 1.104 270 I CA 0.840 62.188 61.300 0.081 0.000 1.397 270 I CB -0.052 38.040 38.000 0.153 0.000 1.072 270 I HN -0.008 nan 8.210 nan 0.000 0.417 271 D N 1.210 121.690 120.400 0.134 0.000 2.144 271 D HA -0.106 4.534 4.640 0.001 0.000 0.200 271 D C 2.255 178.558 176.300 0.006 0.000 0.978 271 D CA 1.424 55.520 54.000 0.160 0.000 0.833 271 D CB -0.132 40.852 40.800 0.307 0.000 0.961 271 D HN 0.293 nan 8.370 nan 0.000 0.470 272 A N 0.750 123.578 122.820 0.013 0.000 1.972 272 A HA -0.008 4.313 4.320 0.001 0.000 0.219 272 A C 2.233 179.768 177.584 -0.081 0.000 1.169 272 A CA 1.972 53.998 52.037 -0.019 0.000 0.635 272 A CB -0.454 18.545 19.000 -0.001 0.000 0.810 272 A HN 0.235 nan 8.150 nan 0.000 0.446 273 A N -0.662 122.098 122.820 -0.101 0.000 1.930 273 A HA 0.190 4.511 4.320 0.001 0.000 0.215 273 A C 2.049 179.489 177.584 -0.240 0.000 1.176 273 A CA 1.072 53.033 52.037 -0.126 0.000 0.632 273 A CB -0.369 18.585 19.000 -0.077 0.000 0.819 273 A HN 0.430 nan 8.150 nan 0.000 0.445 274 L N -0.865 120.114 121.223 -0.407 0.000 2.240 274 L HA -0.040 4.300 4.340 0.001 0.000 0.211 274 L C 2.679 179.065 176.870 -0.808 0.000 1.106 274 L CA 0.789 55.182 54.840 -0.744 0.000 0.793 274 L CB -0.202 41.062 42.059 -1.323 0.000 0.927 274 L HN 0.305 nan 8.230 nan 0.000 0.446 275 S N 0.073 115.466 115.700 -0.512 0.000 2.355 275 S HA -0.147 4.324 4.470 0.001 0.000 0.222 275 S C 2.198 176.649 174.600 -0.249 0.000 1.031 275 S CA 1.293 59.358 58.200 -0.226 0.000 0.993 275 S CB -0.116 63.066 63.200 -0.030 0.000 0.859 275 S HN 0.490 nan 8.310 nan 0.000 0.453 276 A N 1.229 123.920 122.820 -0.215 0.000 1.933 276 A HA 0.087 4.407 4.320 0.001 0.000 0.218 276 A C 2.275 179.721 177.584 -0.229 0.000 1.175 276 A CA 1.773 53.705 52.037 -0.175 0.000 0.628 276 A CB -0.923 18.004 19.000 -0.121 0.000 0.814 276 A HN 0.525 nan 8.150 nan 0.000 0.444 277 A N -0.256 122.371 122.820 -0.322 0.000 1.872 277 A HA 0.258 4.579 4.320 0.001 0.000 0.214 277 A C 2.497 179.684 177.584 -0.661 0.000 1.187 277 A CA 1.816 53.634 52.037 -0.364 0.000 0.614 277 A CB -0.989 17.834 19.000 -0.295 0.000 0.826 277 A HN 1.015 nan 8.150 nan 0.000 0.442 278 A N -0.108 122.080 122.820 -1.054 0.000 1.930 278 A HA 0.206 4.527 4.320 0.001 0.000 0.217 278 A C 2.442 179.711 177.584 -0.526 0.000 1.175 278 A CA 1.852 53.094 52.037 -1.325 0.000 0.627 278 A CB -0.918 17.256 19.000 -1.376 0.000 0.815 278 A HN 1.040 nan 8.150 nan 0.000 0.443 279 A N 0.159 122.775 122.820 -0.341 0.000 1.978 279 A HA -0.184 4.137 4.320 0.001 0.000 0.220 279 A C 2.016 179.531 177.584 -0.116 0.000 1.170 279 A CA 1.767 53.701 52.037 -0.172 0.000 0.636 279 A CB -0.456 18.467 19.000 -0.128 0.000 0.810 279 A HN 0.566 nan 8.150 nan 0.000 0.448 280 K N -0.213 120.111 120.400 -0.127 0.000 2.281 280 K HA -0.148 4.173 4.320 0.001 0.000 0.203 280 K C 0.657 177.252 176.600 -0.009 0.000 1.046 280 K CA 1.486 57.740 56.287 -0.055 0.000 0.938 280 K CB -0.097 32.378 32.500 -0.041 0.000 0.737 280 K HN 0.653 nan 8.250 nan 0.000 0.458 281 E N -0.542 119.658 120.200 -0.000 0.000 2.569 281 E HA 0.124 4.474 4.350 0.001 0.000 0.205 281 E C 0.352 176.980 176.600 0.048 0.000 1.006 281 E CA 0.014 56.453 56.400 0.065 0.000 0.985 281 E CB 0.997 30.803 29.700 0.176 0.000 1.060 281 E HN 0.371 nan 8.360 nan 0.000 0.460 282 G N 1.125 109.928 108.800 0.005 0.000 2.155 282 G HA2 -0.294 3.666 3.960 0.001 0.000 0.257 282 G HA3 -0.294 3.666 3.960 0.001 0.000 0.257 282 G C 0.349 175.257 174.900 0.013 0.000 0.983 282 G CA 0.278 45.382 45.100 0.008 0.000 0.676 282 G HN 0.228 nan 8.290 nan 0.000 0.528 283 V N 1.741 121.650 119.914 -0.008 0.000 2.465 283 V HA 0.576 4.696 4.120 0.001 0.000 0.279 283 V C 0.964 177.032 176.094 -0.043 0.000 1.045 283 V CA 0.206 62.509 62.300 0.006 0.000 0.938 283 V CB 1.589 33.428 31.823 0.026 0.000 0.986 283 V HN 0.588 nan 8.190 nan 0.000 0.467 284 T N 2.648 117.210 114.554 0.012 0.000 2.723 284 T HA 0.091 4.442 4.350 0.001 0.000 0.297 284 T C 0.885 175.604 174.700 0.031 0.000 0.925 284 T CA -0.453 61.650 62.100 0.005 0.000 1.030 284 T CB 0.398 69.265 68.868 -0.003 0.000 0.905 284 T HN 0.865 nan 8.240 nan 0.000 0.502 285 W N 3.694 124.896 121.300 -0.163 0.000 2.338 285 W HA -0.262 4.398 4.660 0.001 0.000 0.304 285 W C 1.889 178.355 176.519 -0.088 0.000 1.212 285 W CA 1.666 58.911 57.345 -0.167 0.000 1.264 285 W CB -0.441 28.871 29.460 -0.246 0.000 1.142 285 W HN 0.817 nan 8.180 nan 0.000 0.512 286 S N 0.161 115.672 115.700 -0.314 0.000 2.419 286 S HA -0.210 4.260 4.470 0.001 0.000 0.233 286 S C 1.255 175.638 174.600 -0.362 0.000 1.016 286 S CA 1.685 59.642 58.200 -0.405 0.000 0.974 286 S CB -0.629 62.465 63.200 -0.176 0.000 0.786 286 S HN 0.180 nan 8.310 nan 0.000 0.492 287 D N 0.175 120.438 120.400 -0.227 0.000 2.137 287 D HA 0.024 4.664 4.640 0.001 0.000 0.202 287 D C 1.589 177.765 176.300 -0.206 0.000 0.970 287 D CA 0.889 54.784 54.000 -0.174 0.000 0.837 287 D CB -0.553 40.200 40.800 -0.078 0.000 0.981 287 D HN 0.527 nan 8.370 nan 0.000 0.475 288 Y N 1.603 121.715 120.300 -0.313 0.000 2.224 288 Y HA -0.206 4.345 4.550 0.001 0.000 0.289 288 Y C 2.436 178.022 175.900 -0.523 0.000 1.146 288 Y CA 1.738 59.670 58.100 -0.281 0.000 1.182 288 Y CB 0.057 38.471 38.460 -0.076 0.000 0.983 288 Y HN -0.059 nan 8.280 nan 0.000 0.524 289 Q N 0.196 119.497 119.800 -0.832 0.000 2.172 289 Q HA -0.179 4.161 4.340 0.001 0.000 0.200 289 Q C 1.939 177.524 176.000 -0.693 0.000 0.964 289 Q CA 1.401 56.529 55.803 -1.124 0.000 0.855 289 Q CB -0.026 27.733 28.738 -1.633 0.000 0.918 289 Q HN 0.436 nan 8.270 nan 0.000 0.444 290 K N 0.255 120.357 120.400 -0.496 0.000 2.097 290 K HA -0.133 4.188 4.320 0.001 0.000 0.206 290 K C 1.528 177.959 176.600 -0.282 0.000 1.049 290 K CA 1.390 57.484 56.287 -0.322 0.000 0.933 290 K CB 0.085 32.441 32.500 -0.239 0.000 0.717 290 K HN 0.260 nan 8.250 nan 0.000 0.442 291 D N 0.938 121.140 120.400 -0.330 0.000 2.224 291 D HA -0.080 4.561 4.640 0.001 0.000 0.205 291 D C 1.868 177.985 176.300 -0.306 0.000 0.965 291 D CA 0.781 54.599 54.000 -0.303 0.000 0.852 291 D CB -0.010 40.576 40.800 -0.356 0.000 0.947 291 D HN 0.132 nan 8.370 nan 0.000 0.494 292 L N 0.408 121.410 121.223 -0.368 0.000 2.109 292 L HA -0.104 4.237 4.340 0.001 0.000 0.207 292 L C 2.300 179.084 176.870 -0.143 0.000 1.086 292 L CA 1.008 55.702 54.840 -0.243 0.000 0.760 292 L CB -0.159 41.782 42.059 -0.196 0.000 0.910 292 L HN -0.057 nan 8.230 nan 0.000 0.437 293 K N 0.245 120.554 120.400 -0.153 0.000 2.025 293 K HA -0.211 4.109 4.320 0.001 0.000 0.207 293 K C 2.162 178.707 176.600 -0.091 0.000 1.049 293 K CA 1.297 57.538 56.287 -0.077 0.000 0.933 293 K CB -0.066 32.391 32.500 -0.072 0.000 0.714 293 K HN 0.025 nan 8.250 nan 0.000 0.438 294 K N 0.732 121.065 120.400 -0.112 0.000 2.063 294 K HA -0.131 4.190 4.320 0.001 0.000 0.208 294 K C 1.821 178.375 176.600 -0.078 0.000 1.048 294 K CA 1.487 57.721 56.287 -0.089 0.000 0.928 294 K CB -0.101 32.337 32.500 -0.103 0.000 0.713 294 K HN 0.179 nan 8.250 nan 0.000 0.442 295 A N -0.553 122.207 122.820 -0.100 0.000 2.206 295 A HA 0.170 4.490 4.320 0.001 0.000 0.211 295 A C 1.307 178.854 177.584 -0.061 0.000 1.158 295 A CA 0.928 52.917 52.037 -0.080 0.000 0.761 295 A CB -0.481 18.455 19.000 -0.107 0.000 0.801 295 A HN 0.482 nan 8.150 nan 0.000 0.473 296 G N -0.841 107.907 108.800 -0.086 0.000 2.147 296 G HA2 -0.258 3.702 3.960 0.001 0.000 0.244 296 G HA3 -0.258 3.702 3.960 0.001 0.000 0.244 296 G C 0.719 175.502 174.900 -0.195 0.000 1.005 296 G CA 0.468 45.517 45.100 -0.085 0.000 0.713 296 G HN 0.538 nan 8.290 nan 0.000 0.515 297 R N -1.319 118.995 120.500 -0.310 0.000 2.397 297 R HA 0.162 4.503 4.340 0.001 0.000 0.241 297 R C 0.150 176.242 176.300 -0.346 0.000 0.914 297 R CA -0.234 55.573 56.100 -0.488 0.000 1.071 297 R CB 0.631 30.683 30.300 -0.413 0.000 1.116 297 R HN 0.461 nan 8.270 nan 0.000 0.524 298 W N 1.769 122.700 121.300 -0.614 0.000 2.424 298 W HA 0.290 4.950 4.660 0.001 0.000 0.318 298 W C -1.484 174.727 176.519 -0.513 0.000 1.016 298 W CA -0.556 56.546 57.345 -0.406 0.000 1.268 298 W CB 0.879 30.219 29.460 -0.199 0.000 1.297 298 W HN 0.085 nan 8.180 nan 0.000 0.428 299 H N 3.152 121.919 119.070 -0.506 0.000 2.539 299 H HA 0.516 5.072 4.556 0.001 0.000 0.332 299 H C -0.521 174.653 175.328 -0.256 0.000 1.031 299 H CA -0.570 55.297 56.048 -0.300 0.000 1.206 299 H CB 2.056 31.598 29.762 -0.366 0.000 1.446 299 H HN -0.010 nan 8.280 nan 0.000 0.496 300 V N 2.719 122.646 119.914 0.021 0.000 2.638 300 V HA 0.338 4.458 4.120 0.001 0.000 0.306 300 V C -0.382 175.775 176.094 0.104 0.000 1.052 300 V CA -0.779 61.546 62.300 0.042 0.000 0.885 300 V CB 2.037 33.907 31.823 0.078 0.000 0.999 300 V HN 0.870 nan 8.190 nan 0.000 0.424 301 E N 3.133 123.401 120.200 0.113 0.000 2.528 301 E HA 0.485 4.835 4.350 0.001 0.000 0.277 301 E C -0.863 175.822 176.600 0.142 0.000 0.980 301 E CA -0.338 56.151 56.400 0.148 0.000 0.796 301 E CB 1.460 31.267 29.700 0.180 0.000 1.427 301 E HN 0.857 nan 8.360 nan 0.000 0.394 302 T N 0.699 115.311 114.554 0.097 0.000 2.908 302 T HA 0.734 5.084 4.350 0.001 0.000 0.290 302 T C -0.504 174.233 174.700 0.061 0.000 1.034 302 T CA -0.576 61.496 62.100 -0.046 0.000 1.010 302 T CB 1.050 69.883 68.868 -0.059 0.000 1.068 302 T HN 0.397 nan 8.240 nan 0.000 0.481 303 Y N 0.000 120.305 120.300 0.009 0.000 2.660 303 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 303 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 303 Y CB 0.000 38.443 38.460 -0.029 0.000 1.050 303 Y HN 0.000 nan 8.280 nan 0.000 0.758