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 1w34_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVPVNLYRPN APFIGKVISN EPLVKEGGIG IVQHIKFDLT GGNLKYIEGQ DATA SEQUENCE SIGIIPPGVD KNGKPEKLRL YSIASTRHGD DVDDKTISLC VRQLEYKHPE DATA SEQUENCE SGETVYGVCS TYLTHIEPGS EVKITGPVGK EMLLPDDPEA NVIMLATGTG DATA SEQUENCE IAPMRTYLWR MFKDAERAAN PEYQFKGFSW LVFGVPTTPN ILYKEELEEI DATA SEQUENCE QQKYPDNFRL TYAISREQKN PQGGRMYIQD RVAEHADQLW QLIKNQKTHT DATA SEQUENCE YICGLRGMEE GIDAALSAAA AKEGVTWSDY QKDLKKAGRW HVETS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.286 176.300 -0.024 0.000 2.045 9 D CA 0.000 53.989 54.000 -0.019 0.000 0.868 9 D CB 0.000 40.788 40.800 -0.021 0.000 0.688 10 V N 2.870 122.774 119.914 -0.017 0.000 2.455 10 V HA 0.392 4.512 4.120 -0.001 0.000 0.273 10 V C -1.954 174.134 176.094 -0.009 0.000 1.045 10 V CA -0.800 61.491 62.300 -0.015 0.000 0.976 10 V CB 0.871 32.693 31.823 -0.003 0.000 0.993 10 V HN 0.029 nan 8.190 nan 0.000 0.475 11 P HA 0.300 nan 4.420 nan 0.000 0.268 11 P C -0.879 176.429 177.300 0.013 0.000 1.204 11 P CA 0.175 63.274 63.100 -0.001 0.000 0.768 11 P CB 0.903 32.607 31.700 0.007 0.000 0.842 12 V N 3.792 123.709 119.914 0.005 0.000 2.852 12 V HA 0.291 4.410 4.120 -0.001 0.000 0.300 12 V C -1.067 175.027 176.094 0.000 0.000 1.205 12 V CA -0.701 61.605 62.300 0.010 0.000 0.940 12 V CB 1.434 33.262 31.823 0.008 0.000 1.047 12 V HN 0.665 nan 8.190 nan 0.000 0.429 13 N N 4.645 123.352 118.700 0.012 0.000 2.714 13 N HA -0.186 4.553 4.740 -0.001 0.000 0.253 13 N C 0.663 176.154 175.510 -0.031 0.000 1.024 13 N CA 1.233 54.288 53.050 0.008 0.000 0.726 13 N CB -0.761 37.727 38.487 0.002 0.000 0.908 13 N HN 0.707 nan 8.380 nan 0.000 0.542 14 L N -1.538 119.661 121.223 -0.041 0.000 2.291 14 L HA -0.017 4.323 4.340 -0.001 0.000 0.214 14 L C 0.175 176.783 176.870 -0.436 0.000 1.120 14 L CA 1.141 55.862 54.840 -0.198 0.000 0.799 14 L CB -0.034 41.937 42.059 -0.147 0.000 0.925 14 L HN 0.237 nan 8.230 nan 0.000 0.446 15 Y N -1.070 119.239 120.300 0.015 0.000 2.492 15 Y HA 0.522 5.072 4.550 0.001 0.000 0.346 15 Y C -0.101 175.815 175.900 0.027 0.000 0.997 15 Y CA -1.024 57.098 58.100 0.038 0.000 1.025 15 Y CB 1.481 39.987 38.460 0.076 0.000 1.263 15 Y HN -0.173 nan 8.280 nan 0.000 0.454 16 R N 2.522 123.123 120.500 0.168 0.000 2.892 16 R HA 0.398 4.737 4.340 -0.001 0.000 0.265 16 R C -2.140 174.216 176.300 0.094 0.000 1.025 16 R CA -2.095 54.063 56.100 0.097 0.000 0.982 16 R CB 1.243 31.573 30.300 0.050 0.000 1.185 16 R HN 0.295 nan 8.270 nan 0.000 0.484 17 P HA -0.236 nan 4.420 nan 0.000 0.217 17 P C 0.548 177.871 177.300 0.038 0.000 1.148 17 P CA 1.370 64.495 63.100 0.041 0.000 0.834 17 P CB 0.077 31.792 31.700 0.025 0.000 0.783 18 N N -0.265 118.459 118.700 0.039 0.000 2.396 18 N HA -0.039 4.701 4.740 -0.001 0.000 0.180 18 N C 0.411 175.948 175.510 0.045 0.000 1.028 18 N CA 1.070 54.140 53.050 0.033 0.000 0.893 18 N CB -0.063 38.440 38.487 0.026 0.000 0.967 18 N HN 0.005 nan 8.380 nan 0.000 0.440 19 A N 1.230 124.095 122.820 0.075 0.000 3.307 19 A HA 0.357 4.677 4.320 -0.001 0.000 0.289 19 A C -2.683 175.008 177.584 0.180 0.000 1.138 19 A CA -1.018 51.082 52.037 0.104 0.000 0.860 19 A CB 0.734 19.797 19.000 0.106 0.000 1.318 19 A HN 0.126 nan 8.150 nan 0.000 0.551 20 P HA 0.259 nan 4.420 nan 0.000 0.272 20 P C -0.381 176.929 177.300 0.016 0.000 1.240 20 P CA -0.161 63.001 63.100 0.103 0.000 0.791 20 P CB 0.590 32.299 31.700 0.016 0.000 0.978 21 F N 1.918 121.635 119.950 -0.388 0.000 2.410 21 F HA 0.303 4.831 4.527 0.002 0.000 0.348 21 F C -0.015 175.589 175.800 -0.327 0.000 1.106 21 F CA -1.019 56.559 58.000 -0.704 0.000 1.163 21 F CB 0.186 38.366 39.000 -1.366 0.000 1.129 21 F HN 0.040 nan 8.300 nan 0.000 0.516 22 I N 6.712 126.587 120.570 -1.159 0.000 2.287 22 I HA 0.267 4.437 4.170 -0.001 0.000 0.290 22 I C 0.775 176.171 176.117 -1.202 0.000 1.069 22 I CA -0.177 60.619 61.300 -0.841 0.000 1.237 22 I CB -0.221 37.508 38.000 -0.452 0.000 1.418 22 I HN 0.709 nan 8.210 nan 0.000 0.481 23 G N 5.511 113.850 108.800 -0.769 0.000 2.511 23 G HA2 0.524 4.484 3.960 -0.001 0.000 0.316 23 G HA3 0.524 4.484 3.960 -0.001 0.000 0.316 23 G C -0.641 174.222 174.900 -0.061 0.000 1.210 23 G CA -0.572 44.345 45.100 -0.305 0.000 0.969 23 G HN 0.513 nan 8.290 nan 0.000 0.492 24 K N -0.259 120.189 120.400 0.080 0.000 2.324 24 K HA 0.507 4.826 4.320 -0.001 0.000 0.253 24 K C -0.648 176.008 176.600 0.094 0.000 0.932 24 K CA -0.659 55.668 56.287 0.067 0.000 0.799 24 K CB 2.142 34.659 32.500 0.027 0.000 1.154 24 K HN 0.237 nan 8.250 nan 0.000 0.425 25 V N 6.290 126.214 119.914 0.017 0.000 2.572 25 V HA 0.029 4.149 4.120 -0.001 0.000 0.291 25 V C 1.252 177.264 176.094 -0.137 0.000 1.039 25 V CA 0.393 62.593 62.300 -0.166 0.000 1.055 25 V CB 0.778 32.465 31.823 -0.226 0.000 0.969 25 V HN 0.812 nan 8.190 nan 0.000 0.482 26 I N 2.880 123.344 120.570 -0.176 0.000 2.729 26 I HA 0.088 4.257 4.170 -0.001 0.000 0.256 26 I C 0.845 176.892 176.117 -0.117 0.000 1.115 26 I CA 0.724 61.964 61.300 -0.100 0.000 1.446 26 I CB 0.508 38.473 38.000 -0.057 0.000 1.176 26 I HN 0.775 nan 8.210 nan 0.000 0.446 27 S N -0.309 115.285 115.700 -0.176 0.000 2.550 27 S HA 0.385 4.854 4.470 -0.001 0.000 0.270 27 S C -0.843 173.636 174.600 -0.201 0.000 1.145 27 S CA -0.839 57.276 58.200 -0.141 0.000 0.852 27 S CB 2.074 65.234 63.200 -0.066 0.000 1.119 27 S HN 0.258 nan 8.310 nan 0.000 0.465 28 N N 0.731 119.340 118.700 -0.152 0.000 2.581 28 N HA 0.276 5.016 4.740 -0.001 0.000 0.279 28 N C -1.660 173.792 175.510 -0.096 0.000 1.124 28 N CA -0.249 52.704 53.050 -0.162 0.000 0.833 28 N CB 0.817 39.188 38.487 -0.192 0.000 1.338 28 N HN 0.579 nan 8.380 nan 0.000 0.533 29 E N 2.875 123.048 120.200 -0.045 0.000 2.212 29 E HA 0.428 4.777 4.350 -0.001 0.000 0.268 29 E C -2.577 174.009 176.600 -0.024 0.000 0.902 29 E CA -1.848 54.539 56.400 -0.022 0.000 0.779 29 E CB 2.234 31.945 29.700 0.018 0.000 1.172 29 E HN 0.469 nan 8.360 nan 0.000 0.409 30 P HA 0.196 nan 4.420 nan 0.000 0.276 30 P C 0.233 177.495 177.300 -0.062 0.000 1.230 30 P CA -0.107 62.959 63.100 -0.057 0.000 0.776 30 P CB 1.140 32.802 31.700 -0.063 0.000 0.888 31 L N 1.948 123.120 121.223 -0.085 0.000 2.609 31 L HA 0.157 4.497 4.340 -0.001 0.000 0.230 31 L C 0.687 177.488 176.870 -0.116 0.000 1.087 31 L CA 0.106 54.858 54.840 -0.146 0.000 0.874 31 L CB 0.350 42.260 42.059 -0.249 0.000 1.114 31 L HN 0.103 nan 8.230 nan 0.000 0.488 32 V N 2.064 121.931 119.914 -0.079 0.000 2.385 32 V HA 0.182 4.302 4.120 -0.001 0.000 0.269 32 V C 0.369 176.432 176.094 -0.052 0.000 1.043 32 V CA -0.657 61.606 62.300 -0.061 0.000 0.906 32 V CB 0.817 32.614 31.823 -0.043 0.000 0.995 32 V HN 0.084 nan 8.190 nan 0.000 0.467 33 K N 3.363 123.734 120.400 -0.050 0.000 2.118 33 K HA 0.219 4.539 4.320 -0.001 0.000 0.240 33 K C 0.601 177.181 176.600 -0.034 0.000 1.035 33 K CA -0.422 55.842 56.287 -0.039 0.000 0.899 33 K CB 0.661 33.139 32.500 -0.035 0.000 1.085 33 K HN 0.924 nan 8.250 nan 0.000 0.498 34 E N -0.585 119.598 120.200 -0.027 0.000 2.502 34 E HA 0.099 4.449 4.350 -0.001 0.000 0.261 34 E C 0.546 177.131 176.600 -0.024 0.000 0.974 34 E CA 0.497 56.884 56.400 -0.023 0.000 0.936 34 E CB -0.139 29.550 29.700 -0.018 0.000 0.926 34 E HN 0.716 nan 8.360 nan 0.000 0.459 35 G N 2.150 110.938 108.800 -0.020 0.000 2.176 35 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.253 35 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.253 35 G C 0.463 175.348 174.900 -0.025 0.000 0.979 35 G CA -0.154 44.934 45.100 -0.021 0.000 0.641 35 G HN 0.975 nan 8.290 nan 0.000 0.530 36 G N -0.679 108.104 108.800 -0.028 0.000 2.528 36 G HA2 0.620 4.580 3.960 -0.001 0.000 0.289 36 G HA3 0.620 4.580 3.960 -0.001 0.000 0.289 36 G C -0.040 174.850 174.900 -0.018 0.000 1.192 36 G CA -0.806 44.274 45.100 -0.032 0.000 0.921 36 G HN 0.597 nan 8.290 nan 0.000 0.512 37 I N 1.258 121.819 120.570 -0.015 0.000 2.321 37 I HA 0.524 4.693 4.170 -0.001 0.000 0.291 37 I C 0.900 177.024 176.117 0.013 0.000 0.998 37 I CA 0.390 61.691 61.300 0.003 0.000 1.227 37 I CB 0.893 38.897 38.000 0.007 0.000 1.368 37 I HN 0.990 nan 8.210 nan 0.000 0.466 38 G N 6.388 115.204 108.800 0.027 0.000 2.728 38 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.294 38 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.294 38 G C -0.916 174.001 174.900 0.028 0.000 1.342 38 G CA -0.901 44.224 45.100 0.042 0.000 0.866 38 G HN 0.558 nan 8.290 nan 0.000 0.534 39 I N -0.115 120.479 120.570 0.039 0.000 2.436 39 I HA 0.542 4.712 4.170 -0.001 0.000 0.289 39 I C -0.162 175.964 176.117 0.016 0.000 1.010 39 I CA -1.035 60.273 61.300 0.013 0.000 1.098 39 I CB 2.064 40.070 38.000 0.011 0.000 1.266 39 I HN 0.419 nan 8.210 nan 0.000 0.434 40 V N 5.826 125.735 119.914 -0.009 0.000 2.569 40 V HA 0.395 4.515 4.120 -0.001 0.000 0.301 40 V C -0.562 175.514 176.094 -0.031 0.000 1.044 40 V CA -0.709 61.588 62.300 -0.004 0.000 0.874 40 V CB 1.831 33.653 31.823 -0.001 0.000 1.002 40 V HN 0.597 nan 8.190 nan 0.000 0.424 41 Q N 1.892 121.675 119.800 -0.028 0.000 2.306 41 Q HA 0.481 4.821 4.340 -0.001 0.000 0.265 41 Q C -0.966 175.036 176.000 0.003 0.000 1.022 41 Q CA -0.779 55.001 55.803 -0.038 0.000 0.853 41 Q CB 2.681 31.367 28.738 -0.086 0.000 1.327 41 Q HN 0.837 nan 8.270 nan 0.000 0.449 42 H N 1.584 120.613 119.070 -0.069 0.000 2.597 42 H HA 0.492 5.048 4.556 -0.001 0.000 0.303 42 H C -0.900 174.375 175.328 -0.089 0.000 1.057 42 H CA -0.193 55.841 56.048 -0.023 0.000 1.261 42 H CB 0.125 29.914 29.762 0.045 0.000 1.397 42 H HN 0.428 nan 8.280 nan 0.000 0.461 43 I N 5.032 125.369 120.570 -0.387 0.000 2.406 43 I HA 0.274 4.443 4.170 -0.001 0.000 0.290 43 I C -0.348 175.413 176.117 -0.594 0.000 0.999 43 I CA -0.822 60.195 61.300 -0.471 0.000 1.124 43 I CB 1.628 39.335 38.000 -0.488 0.000 1.289 43 I HN 0.440 nan 8.210 nan 0.000 0.441 44 K N 6.239 126.310 120.400 -0.549 0.000 2.206 44 K HA 0.634 4.954 4.320 -0.001 0.000 0.264 44 K C -1.585 174.723 176.600 -0.485 0.000 0.967 44 K CA -0.396 55.679 56.287 -0.353 0.000 0.844 44 K CB 1.102 33.530 32.500 -0.120 0.000 1.099 44 K HN 0.318 nan 8.250 nan 0.000 0.441 45 F N 1.437 121.357 119.950 -0.051 0.000 2.522 45 F HA 0.247 4.773 4.527 -0.001 0.000 0.324 45 F C 0.288 176.109 175.800 0.036 0.000 1.077 45 F CA -0.996 56.995 58.000 -0.015 0.000 0.944 45 F CB 1.319 40.309 39.000 -0.017 0.000 1.175 45 F HN 0.450 nan 8.300 nan 0.000 0.468 46 D N 2.236 122.779 120.400 0.239 0.000 2.277 46 D HA 0.255 4.895 4.640 -0.001 0.000 0.249 46 D C 0.271 176.741 176.300 0.283 0.000 1.134 46 D CA 0.141 54.258 54.000 0.194 0.000 0.863 46 D CB 1.101 41.983 40.800 0.137 0.000 1.143 46 D HN 0.549 nan 8.370 nan 0.000 0.458 47 L N 2.645 123.997 121.223 0.215 0.000 2.693 47 L HA 0.084 4.424 4.340 -0.001 0.000 0.235 47 L C 1.015 177.940 176.870 0.092 0.000 1.127 47 L CA -0.115 54.805 54.840 0.133 0.000 0.914 47 L CB 0.018 42.068 42.059 -0.015 0.000 1.193 47 L HN 0.418 nan 8.230 nan 0.000 0.502 48 T N -1.921 112.729 114.554 0.159 0.000 2.940 48 T HA 0.353 4.702 4.350 -0.001 0.000 0.309 48 T C 1.304 176.128 174.700 0.206 0.000 1.056 48 T CA 0.444 62.621 62.100 0.129 0.000 1.137 48 T CB 1.458 70.389 68.868 0.105 0.000 0.976 48 T HN 0.424 nan 8.240 nan 0.000 0.547 49 G N 1.201 110.094 108.800 0.155 0.000 2.194 49 G HA2 0.071 4.030 3.960 -0.001 0.000 0.236 49 G HA3 0.071 4.030 3.960 -0.001 0.000 0.236 49 G C 0.331 175.387 174.900 0.261 0.000 0.987 49 G CA -0.033 45.188 45.100 0.202 0.000 0.635 49 G HN 1.447 nan 8.290 nan 0.000 0.520 50 G N -0.472 108.403 108.800 0.125 0.000 2.818 50 G HA2 0.598 4.557 3.960 -0.001 0.000 0.286 50 G HA3 0.598 4.557 3.960 -0.001 0.000 0.286 50 G C 0.086 174.939 174.900 -0.078 0.000 1.364 50 G CA 0.349 45.435 45.100 -0.022 0.000 0.938 50 G HN 0.820 nan 8.290 nan 0.000 0.490 51 N N -0.187 118.534 118.700 0.036 0.000 2.338 51 N HA 0.101 4.840 4.740 -0.001 0.000 0.251 51 N C -0.205 175.320 175.510 0.025 0.000 1.199 51 N CA -0.450 52.604 53.050 0.007 0.000 0.879 51 N CB 0.594 39.079 38.487 -0.004 0.000 1.159 51 N HN 0.295 nan 8.380 nan 0.000 0.514 52 L N 1.415 122.641 121.223 0.004 0.000 2.500 52 L HA 0.231 4.571 4.340 -0.001 0.000 0.272 52 L C -0.381 176.532 176.870 0.071 0.000 1.149 52 L CA 0.553 55.428 54.840 0.059 0.000 0.897 52 L CB 0.179 42.171 42.059 -0.113 0.000 1.178 52 L HN 0.006 nan 8.230 nan 0.000 0.473 53 K N 5.244 125.703 120.400 0.099 0.000 2.340 53 K HA 0.611 4.930 4.320 -0.001 0.000 0.244 53 K C -1.262 175.439 176.600 0.169 0.000 0.973 53 K CA -0.524 55.801 56.287 0.063 0.000 0.828 53 K CB 2.371 34.853 32.500 -0.030 0.000 1.226 53 K HN 0.625 nan 8.250 nan 0.000 0.437 54 Y N -1.721 118.542 120.300 -0.062 0.000 2.713 54 Y HA 0.656 5.205 4.550 -0.001 0.000 0.335 54 Y C -0.748 175.097 175.900 -0.092 0.000 1.222 54 Y CA -1.496 56.565 58.100 -0.064 0.000 1.061 54 Y CB 0.692 39.118 38.460 -0.056 0.000 1.314 54 Y HN 0.523 nan 8.280 nan 0.000 0.453 55 I N -1.419 119.173 120.570 0.036 0.000 3.239 55 I HA 0.748 4.917 4.170 -0.001 0.000 0.314 55 I C -0.982 175.156 176.117 0.036 0.000 1.126 55 I CA -1.572 59.679 61.300 -0.081 0.000 0.973 55 I CB 2.134 40.073 38.000 -0.101 0.000 1.252 55 I HN 0.568 nan 8.210 nan 0.000 0.463 56 E N 1.669 121.848 120.200 -0.036 0.000 2.452 56 E HA 0.400 4.749 4.350 -0.001 0.000 0.261 56 E C 0.839 177.481 176.600 0.070 0.000 0.987 56 E CA 1.397 57.797 56.400 0.001 0.000 0.926 56 E CB 0.331 30.032 29.700 0.001 0.000 0.934 56 E HN 0.997 nan 8.360 nan 0.000 0.452 57 G N 1.965 110.773 108.800 0.013 0.000 2.195 57 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.246 57 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.246 57 G C 0.258 175.183 174.900 0.042 0.000 0.984 57 G CA 0.061 45.200 45.100 0.066 0.000 0.633 57 G HN 0.446 nan 8.290 nan 0.000 0.525 58 Q N 0.048 119.867 119.800 0.032 0.000 2.222 58 Q HA 0.733 5.073 4.340 -0.001 0.000 0.211 58 Q C -0.073 175.918 176.000 -0.016 0.000 1.013 58 Q CA -0.041 55.778 55.803 0.027 0.000 0.993 58 Q CB 1.267 30.036 28.738 0.052 0.000 1.151 58 Q HN 0.281 nan 8.270 nan 0.000 0.544 59 S N -0.164 115.524 115.700 -0.020 0.000 2.671 59 S HA 0.734 5.204 4.470 -0.001 0.000 0.299 59 S C -0.765 173.806 174.600 -0.050 0.000 1.116 59 S CA -0.761 57.416 58.200 -0.037 0.000 0.912 59 S CB 1.159 64.344 63.200 -0.025 0.000 1.130 59 S HN 0.541 nan 8.310 nan 0.000 0.501 60 I N -1.630 118.911 120.570 -0.048 0.000 2.934 60 I HA 0.931 5.100 4.170 -0.001 0.000 0.306 60 I C -0.030 176.087 176.117 0.000 0.000 1.110 60 I CA -1.166 60.102 61.300 -0.053 0.000 1.019 60 I CB 1.797 39.717 38.000 -0.134 0.000 1.227 60 I HN 0.676 nan 8.210 nan 0.000 0.434 61 G N 4.162 112.963 108.800 0.002 0.000 2.389 61 G HA2 0.686 4.645 3.960 -0.001 0.000 0.328 61 G HA3 0.686 4.645 3.960 -0.001 0.000 0.328 61 G C -0.773 174.151 174.900 0.041 0.000 1.133 61 G CA -0.552 44.568 45.100 0.033 0.000 0.891 61 G HN 0.432 nan 8.290 nan 0.000 0.485 62 I N 1.725 122.366 120.570 0.119 0.000 2.466 62 I HA 0.342 4.512 4.170 -0.001 0.000 0.289 62 I C -0.375 175.807 176.117 0.109 0.000 1.026 62 I CA -0.773 60.589 61.300 0.103 0.000 1.078 62 I CB 1.802 39.904 38.000 0.170 0.000 1.249 62 I HN 0.317 nan 8.210 nan 0.000 0.429 63 I N 8.285 128.886 120.570 0.051 0.000 2.306 63 I HA 0.262 4.431 4.170 -0.001 0.000 0.288 63 I C -2.029 174.052 176.117 -0.060 0.000 1.036 63 I CA -1.608 59.696 61.300 0.006 0.000 1.221 63 I CB 1.517 39.508 38.000 -0.015 0.000 1.385 63 I HN 0.261 nan 8.210 nan 0.000 0.472 64 P HA 0.307 nan 4.420 nan 0.000 0.276 64 P C -2.634 174.430 177.300 -0.393 0.000 1.244 64 P CA -1.445 61.380 63.100 -0.457 0.000 0.801 64 P CB 0.395 31.915 31.700 -0.301 0.000 1.006 65 P HA 0.321 nan 4.420 nan 0.000 0.276 65 P C 0.283 177.466 177.300 -0.195 0.000 1.261 65 P CA 0.510 63.441 63.100 -0.283 0.000 0.800 65 P CB 0.240 31.784 31.700 -0.261 0.000 1.066 66 G N -1.297 107.433 108.800 -0.116 0.000 2.710 66 G HA2 0.115 4.074 3.960 -0.001 0.000 0.668 66 G HA3 0.115 4.074 3.960 -0.001 0.000 0.668 66 G C -0.750 174.117 174.900 -0.056 0.000 1.320 66 G CA -0.329 44.725 45.100 -0.077 0.000 0.860 66 G HN 0.724 nan 8.290 nan 0.000 0.538 67 V N -1.990 117.902 119.914 -0.036 0.000 2.960 67 V HA 0.876 4.995 4.120 -0.001 0.000 0.315 67 V C 0.340 176.425 176.094 -0.014 0.000 1.087 67 V CA 0.000 62.286 62.300 -0.024 0.000 0.982 67 V CB 1.794 33.607 31.823 -0.017 0.000 1.039 67 V HN 1.442 nan 8.190 nan 0.000 0.437 68 D N 1.802 122.198 120.400 -0.006 0.000 2.414 68 D HA 0.153 4.792 4.640 -0.001 0.000 0.259 68 D C 1.067 177.372 176.300 0.007 0.000 1.269 68 D CA -0.118 53.885 54.000 0.004 0.000 1.028 68 D CB 0.483 41.289 40.800 0.009 0.000 1.093 68 D HN 0.815 nan 8.370 nan 0.000 0.545 69 K N -0.922 119.486 120.400 0.015 0.000 2.442 69 K HA -0.095 4.225 4.320 -0.001 0.000 0.198 69 K C 0.324 176.931 176.600 0.011 0.000 1.044 69 K CA 0.816 57.112 56.287 0.015 0.000 0.948 69 K CB -0.339 32.175 32.500 0.024 0.000 0.762 69 K HN 0.178 nan 8.250 nan 0.000 0.472 70 N N 0.515 119.220 118.700 0.009 0.000 2.270 70 N HA 0.058 4.798 4.740 -0.001 0.000 0.198 70 N C 0.620 176.132 175.510 0.002 0.000 1.117 70 N CA 0.804 53.857 53.050 0.006 0.000 0.845 70 N CB 1.154 39.645 38.487 0.007 0.000 0.980 70 N HN 0.536 nan 8.380 nan 0.000 0.486 71 G N 1.044 109.844 108.800 0.001 0.000 2.162 71 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.260 71 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.260 71 G C -0.024 174.873 174.900 -0.005 0.000 0.976 71 G CA 0.215 45.313 45.100 -0.003 0.000 0.655 71 G HN 0.332 nan 8.290 nan 0.000 0.533 72 K N 0.854 121.252 120.400 -0.004 0.000 2.143 72 K HA 0.508 4.828 4.320 -0.001 0.000 0.272 72 K C -2.503 174.091 176.600 -0.011 0.000 1.001 72 K CA -2.138 54.145 56.287 -0.006 0.000 0.915 72 K CB 1.256 33.754 32.500 -0.003 0.000 1.047 72 K HN -0.027 nan 8.250 nan 0.000 0.458 73 P HA -0.079 nan 4.420 nan 0.000 0.266 73 P C -0.668 176.619 177.300 -0.021 0.000 1.195 73 P CA 0.216 63.303 63.100 -0.022 0.000 0.768 73 P CB 0.466 32.154 31.700 -0.021 0.000 0.838 74 E N 2.969 123.151 120.200 -0.031 0.000 2.392 74 E HA 0.060 4.409 4.350 -0.001 0.000 0.264 74 E C 0.318 176.906 176.600 -0.020 0.000 1.024 74 E CA 0.185 56.570 56.400 -0.025 0.000 0.903 74 E CB 0.483 30.158 29.700 -0.042 0.000 0.963 74 E HN 0.264 nan 8.360 nan 0.000 0.432 75 K N 1.284 121.679 120.400 -0.007 0.000 2.109 75 K HA 0.291 4.611 4.320 -0.001 0.000 0.243 75 K C 0.369 176.972 176.600 0.005 0.000 1.006 75 K CA -0.826 55.459 56.287 -0.003 0.000 0.917 75 K CB 0.358 32.857 32.500 -0.001 0.000 1.081 75 K HN 0.327 nan 8.250 nan 0.000 0.468 76 L N -0.648 120.579 121.223 0.007 0.000 2.467 76 L HA 0.411 4.751 4.340 -0.001 0.000 0.270 76 L C -0.161 176.716 176.870 0.011 0.000 1.205 76 L CA 0.026 54.878 54.840 0.021 0.000 0.828 76 L CB 0.156 42.225 42.059 0.017 0.000 1.101 76 L HN 0.291 nan 8.230 nan 0.000 0.479 77 R N 2.078 122.597 120.500 0.031 0.000 2.599 77 R HA 0.710 5.049 4.340 -0.001 0.000 0.295 77 R C -1.059 175.134 176.300 -0.180 0.000 0.963 77 R CA -0.544 55.511 56.100 -0.075 0.000 0.883 77 R CB 1.615 31.902 30.300 -0.021 0.000 1.171 77 R HN 0.734 nan 8.270 nan 0.000 0.450 78 L N 3.387 124.421 121.223 -0.315 0.000 2.357 78 L HA 0.481 4.821 4.340 -0.001 0.000 0.273 78 L C -0.805 175.712 176.870 -0.589 0.000 1.080 78 L CA -0.463 54.211 54.840 -0.276 0.000 0.803 78 L CB 0.621 42.586 42.059 -0.158 0.000 1.174 78 L HN 0.529 nan 8.230 nan 0.000 0.443 79 Y N 0.066 120.349 120.300 -0.029 0.000 2.421 79 Y HA 0.238 4.787 4.550 -0.002 0.000 0.339 79 Y C 0.220 176.087 175.900 -0.056 0.000 0.996 79 Y CA -0.737 57.345 58.100 -0.030 0.000 1.046 79 Y CB 2.129 40.573 38.460 -0.026 0.000 1.226 79 Y HN 0.445 nan 8.280 nan 0.000 0.445 80 S N 3.826 119.568 115.700 0.070 0.000 2.537 80 S HA 0.260 4.730 4.470 -0.001 0.000 0.286 80 S C 0.195 174.775 174.600 -0.032 0.000 1.299 80 S CA -0.394 57.803 58.200 -0.004 0.000 1.067 80 S CB -0.043 63.141 63.200 -0.027 0.000 0.864 80 S HN 0.415 nan 8.310 nan 0.000 0.494 81 I N 2.335 122.850 120.570 -0.091 0.000 2.648 81 I HA 0.069 4.239 4.170 -0.001 0.000 0.284 81 I C 1.138 177.160 176.117 -0.158 0.000 1.153 81 I CA -0.088 61.123 61.300 -0.148 0.000 1.426 81 I CB 0.691 38.565 38.000 -0.210 0.000 1.381 81 I HN 0.795 nan 8.210 nan 0.000 0.571 82 A N 4.436 127.163 122.820 -0.155 0.000 2.303 82 A HA 0.168 4.487 4.320 -0.001 0.000 0.217 82 A C 0.801 178.227 177.584 -0.264 0.000 1.205 82 A CA 0.093 52.004 52.037 -0.210 0.000 0.875 82 A CB -0.027 18.913 19.000 -0.100 0.000 0.910 82 A HN 0.715 nan 8.150 nan 0.000 0.501 83 S N -0.198 115.423 115.700 -0.130 0.000 2.638 83 S HA 0.569 5.038 4.470 -0.001 0.000 0.298 83 S C 0.332 174.960 174.600 0.046 0.000 1.111 83 S CA 0.141 58.314 58.200 -0.045 0.000 1.027 83 S CB 0.987 64.243 63.200 0.094 0.000 1.064 83 S HN 0.562 nan 8.310 nan 0.000 0.525 84 T N -1.181 113.395 114.554 0.036 0.000 2.698 84 T HA 0.231 4.580 4.350 -0.001 0.000 0.295 84 T C 1.482 176.130 174.700 -0.087 0.000 1.007 84 T CA -0.415 61.676 62.100 -0.014 0.000 0.980 84 T CB 0.193 69.064 68.868 0.006 0.000 1.036 84 T HN 0.887 nan 8.240 nan 0.000 0.526 85 R N 0.074 120.330 120.500 -0.407 0.000 2.200 85 R HA -0.145 4.194 4.340 -0.001 0.000 0.234 85 R C 1.468 177.356 176.300 -0.687 0.000 1.127 85 R CA 1.539 57.117 56.100 -0.870 0.000 0.989 85 R CB -0.769 29.068 30.300 -0.772 0.000 0.869 85 R HN 0.726 nan 8.270 nan 0.000 0.459 86 H N 0.459 119.419 119.070 -0.183 0.000 2.548 86 H HA 0.249 4.803 4.556 -0.003 0.000 0.265 86 H C 1.042 176.377 175.328 0.011 0.000 0.969 86 H CA 0.809 56.807 56.048 -0.082 0.000 1.155 86 H CB 0.284 30.025 29.762 -0.035 0.000 1.394 86 H HN 0.518 nan 8.280 nan 0.000 0.570 87 G N 1.251 110.149 108.800 0.164 0.000 2.758 87 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.686 87 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.686 87 G C 0.133 175.147 174.900 0.190 0.000 1.389 87 G CA -0.119 45.104 45.100 0.204 0.000 0.845 87 G HN 0.195 nan 8.290 nan 0.000 0.572 88 D N 0.043 120.556 120.400 0.188 0.000 2.265 88 D HA -0.043 4.597 4.640 -0.001 0.000 0.208 88 D C 1.591 177.992 176.300 0.168 0.000 0.977 88 D CA 1.574 55.700 54.000 0.211 0.000 0.871 88 D CB 0.078 41.016 40.800 0.230 0.000 0.925 88 D HN 0.534 nan 8.370 nan 0.000 0.485 89 D N -0.054 120.425 120.400 0.131 0.000 2.340 89 D HA 0.024 4.664 4.640 -0.001 0.000 0.217 89 D C 0.475 176.819 176.300 0.073 0.000 1.081 89 D CA -0.031 54.024 54.000 0.092 0.000 0.842 89 D CB 1.214 42.059 40.800 0.075 0.000 0.934 89 D HN -0.124 nan 8.370 nan 0.000 0.511 90 V N 2.471 122.444 119.914 0.098 0.000 5.691 90 V HA -0.265 3.855 4.120 -0.001 0.000 0.288 90 V C 0.454 176.555 176.094 0.011 0.000 0.615 90 V CA 1.501 63.838 62.300 0.061 0.000 0.619 90 V CB -1.815 30.006 31.823 -0.002 0.000 0.296 90 V HN 0.370 nan 8.190 nan 0.000 0.834 91 D N -2.043 118.390 120.400 0.054 0.000 2.520 91 D HA 0.184 4.824 4.640 -0.001 0.000 0.223 91 D C 0.450 176.783 176.300 0.055 0.000 1.186 91 D CA 0.301 54.322 54.000 0.035 0.000 0.821 91 D CB 0.189 41.013 40.800 0.040 0.000 1.072 91 D HN 0.451 nan 8.370 nan 0.000 0.518 92 D N 0.591 121.048 120.400 0.094 0.000 2.911 92 D HA -0.185 4.454 4.640 -0.001 0.000 0.227 92 D C 0.519 176.859 176.300 0.068 0.000 1.164 92 D CA 0.720 54.771 54.000 0.084 0.000 0.782 92 D CB -0.913 39.932 40.800 0.076 0.000 1.094 92 D HN 0.483 nan 8.370 nan 0.000 0.425 93 K N -0.839 119.613 120.400 0.086 0.000 2.438 93 K HA 0.100 4.419 4.320 -0.001 0.000 0.206 93 K C 0.921 177.591 176.600 0.117 0.000 1.081 93 K CA 0.554 56.893 56.287 0.086 0.000 1.053 93 K CB 1.280 33.824 32.500 0.073 0.000 0.908 93 K HN 0.365 nan 8.250 nan 0.000 0.556 94 T N -2.184 112.460 114.554 0.150 0.000 2.804 94 T HA 0.663 5.013 4.350 -0.001 0.000 0.290 94 T C -1.086 173.755 174.700 0.236 0.000 1.099 94 T CA -0.795 61.410 62.100 0.174 0.000 1.011 94 T CB 1.882 70.834 68.868 0.140 0.000 1.291 94 T HN 0.041 nan 8.240 nan 0.000 0.523 95 I N 0.127 120.810 120.570 0.188 0.000 2.752 95 I HA 0.636 4.806 4.170 -0.001 0.000 0.295 95 I C -1.416 174.767 176.117 0.109 0.000 1.219 95 I CA -0.415 60.937 61.300 0.086 0.000 1.030 95 I CB 2.222 40.113 38.000 -0.182 0.000 1.259 95 I HN 0.867 nan 8.210 nan 0.000 0.423 96 S N 6.359 122.059 115.700 0.001 0.000 2.568 96 S HA 0.749 5.218 4.470 -0.001 0.000 0.293 96 S C -0.956 173.568 174.600 -0.127 0.000 1.089 96 S CA -0.651 57.489 58.200 -0.100 0.000 0.945 96 S CB 2.032 65.078 63.200 -0.257 0.000 1.077 96 S HN 0.436 nan 8.310 nan 0.000 0.485 97 L N 0.841 121.973 121.223 -0.151 0.000 2.333 97 L HA 0.653 4.993 4.340 -0.001 0.000 0.263 97 L C -0.855 175.943 176.870 -0.120 0.000 1.014 97 L CA -0.807 53.982 54.840 -0.084 0.000 0.820 97 L CB 1.966 44.021 42.059 -0.008 0.000 1.352 97 L HN 0.730 nan 8.230 nan 0.000 0.421 98 C N 2.815 122.121 119.300 0.010 0.000 2.362 98 C HA 0.668 5.127 4.460 -0.001 0.000 0.309 98 C C -0.386 174.649 174.990 0.074 0.000 1.110 98 C CA -0.366 58.713 59.018 0.101 0.000 1.485 98 C CB -0.233 27.630 27.740 0.205 0.000 1.949 98 C HN 0.468 nan 8.230 nan 0.000 0.419 99 V N 6.924 126.845 119.914 0.011 0.000 2.417 99 V HA 0.530 4.649 4.120 -0.001 0.000 0.291 99 V C 0.265 176.388 176.094 0.049 0.000 1.024 99 V CA -0.483 61.823 62.300 0.010 0.000 0.861 99 V CB 1.378 33.109 31.823 -0.154 0.000 0.985 99 V HN 0.802 nan 8.190 nan 0.000 0.436 100 R N 3.816 124.382 120.500 0.110 0.000 2.297 100 R HA 0.369 4.708 4.340 -0.001 0.000 0.308 100 R C -0.052 176.323 176.300 0.126 0.000 1.029 100 R CA -0.520 55.643 56.100 0.105 0.000 0.929 100 R CB 1.059 31.429 30.300 0.117 0.000 1.046 100 R HN 0.846 nan 8.270 nan 0.000 0.461 101 Q N 4.498 124.369 119.800 0.118 0.000 2.296 101 Q HA 0.084 4.423 4.340 -0.001 0.000 0.263 101 Q C -0.887 175.223 176.000 0.184 0.000 1.026 101 Q CA -0.490 55.408 55.803 0.157 0.000 0.912 101 Q CB 0.839 29.678 28.738 0.168 0.000 1.198 101 Q HN 0.506 nan 8.270 nan 0.000 0.407 102 L N 5.604 126.949 121.223 0.203 0.000 2.361 102 L HA 0.193 4.533 4.340 -0.001 0.000 0.278 102 L C -0.992 176.015 176.870 0.227 0.000 1.113 102 L CA 0.714 55.682 54.840 0.214 0.000 0.849 102 L CB 0.408 42.599 42.059 0.221 0.000 1.155 102 L HN 0.735 nan 8.230 nan 0.000 0.452 103 E N 5.058 125.373 120.200 0.192 0.000 2.291 103 E HA 0.526 4.876 4.350 -0.001 0.000 0.276 103 E C -1.786 174.837 176.600 0.039 0.000 0.896 103 E CA -0.844 55.563 56.400 0.011 0.000 0.774 103 E CB 1.325 31.073 29.700 0.079 0.000 1.227 103 E HN 0.521 nan 8.360 nan 0.000 0.413 104 Y N -0.291 119.901 120.300 -0.181 0.000 2.519 104 Y HA 0.509 5.058 4.550 -0.001 0.000 0.336 104 Y C -1.020 174.768 175.900 -0.188 0.000 1.089 104 Y CA -1.513 56.500 58.100 -0.144 0.000 1.025 104 Y CB 1.218 39.610 38.460 -0.112 0.000 1.318 104 Y HN 0.150 nan 8.280 nan 0.000 0.452 105 K N 2.877 123.261 120.400 -0.026 0.000 2.379 105 K HA 0.106 4.425 4.320 -0.001 0.000 0.284 105 K C -0.379 176.263 176.600 0.071 0.000 1.044 105 K CA -0.168 56.090 56.287 -0.049 0.000 0.974 105 K CB 0.177 32.678 32.500 0.002 0.000 0.962 105 K HN 0.805 nan 8.250 nan 0.000 0.474 106 H N 3.587 122.646 119.070 -0.017 0.000 3.004 106 H HA 0.073 4.628 4.556 -0.001 0.000 0.316 106 H C -1.989 173.371 175.328 0.053 0.000 1.014 106 H CA -1.835 54.248 56.048 0.057 0.000 1.454 106 H CB 0.151 29.914 29.762 0.002 0.000 1.472 106 H HN 0.222 nan 8.280 nan 0.000 0.571 107 P HA -0.085 nan 4.420 nan 0.000 0.266 107 P C 0.270 177.616 177.300 0.075 0.000 1.186 107 P CA 0.661 63.846 63.100 0.141 0.000 0.767 107 P CB 0.507 32.284 31.700 0.129 0.000 0.820 108 E N -0.978 119.250 120.200 0.047 0.000 3.912 108 E HA -0.201 4.149 4.350 -0.001 0.000 0.335 108 E C -0.424 176.186 176.600 0.016 0.000 0.654 108 E CA 1.894 58.307 56.400 0.022 0.000 1.177 108 E CB -1.760 27.944 29.700 0.007 0.000 1.650 108 E HN 0.362 nan 8.360 nan 0.000 0.430 109 S N -1.335 114.381 115.700 0.027 0.000 2.599 109 S HA 0.506 4.975 4.470 -0.001 0.000 0.269 109 S C 0.904 175.521 174.600 0.029 0.000 1.135 109 S CA -0.509 57.702 58.200 0.018 0.000 1.027 109 S CB 1.453 64.652 63.200 -0.001 0.000 1.129 109 S HN 0.493 nan 8.310 nan 0.000 0.458 110 G N 3.466 112.277 108.800 0.020 0.000 3.903 110 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.260 110 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.260 110 G C 0.194 175.098 174.900 0.006 0.000 0.882 110 G CA 1.515 46.623 45.100 0.012 0.000 0.749 110 G HN 1.283 nan 8.290 nan 0.000 1.415 111 E N -0.161 120.038 120.200 -0.001 0.000 2.213 111 E HA -0.028 4.322 4.350 -0.001 0.000 0.359 111 E C -0.368 176.182 176.600 -0.083 0.000 0.668 111 E CA 0.765 57.152 56.400 -0.022 0.000 1.313 111 E CB -0.806 28.899 29.700 0.009 0.000 0.552 111 E HN 0.384 nan 8.360 nan 0.000 0.416 112 T N 2.975 117.421 114.554 -0.180 0.000 2.922 112 T HA 0.462 4.811 4.350 -0.001 0.000 0.285 112 T C -0.091 174.263 174.700 -0.577 0.000 1.005 112 T CA -0.720 61.147 62.100 -0.388 0.000 1.061 112 T CB 1.470 70.055 68.868 -0.472 0.000 1.007 112 T HN 0.409 nan 8.240 nan 0.000 0.502 113 V N 2.567 121.969 119.914 -0.854 0.000 2.495 113 V HA 0.428 4.547 4.120 -0.001 0.000 0.298 113 V C -1.274 174.279 176.094 -0.902 0.000 1.031 113 V CA -0.917 60.834 62.300 -0.914 0.000 0.871 113 V CB 1.037 32.011 31.823 -1.414 0.000 0.988 113 V HN 0.766 nan 8.190 nan 0.000 0.432 114 Y N 1.819 121.951 120.300 -0.279 0.000 2.341 114 Y HA 0.639 5.188 4.550 -0.001 0.000 0.338 114 Y C 0.942 176.805 175.900 -0.061 0.000 0.965 114 Y CA -0.684 57.332 58.100 -0.140 0.000 1.108 114 Y CB 1.745 40.147 38.460 -0.097 0.000 1.180 114 Y HN 0.773 nan 8.280 nan 0.000 0.458 115 G N 1.785 110.691 108.800 0.177 0.000 2.353 115 G HA2 0.240 4.199 3.960 -0.001 0.000 0.239 115 G HA3 0.240 4.199 3.960 -0.001 0.000 0.239 115 G C 0.796 175.787 174.900 0.152 0.000 1.295 115 G CA -0.381 44.821 45.100 0.170 0.000 0.884 115 G HN 0.632 nan 8.290 nan 0.000 0.537 116 V N 2.181 122.169 119.914 0.124 0.000 2.223 116 V HA -0.240 3.880 4.120 -0.001 0.000 0.244 116 V C 2.927 179.108 176.094 0.146 0.000 1.045 116 V CA 2.207 64.568 62.300 0.102 0.000 1.000 116 V CB -0.876 30.984 31.823 0.063 0.000 0.635 116 V HN 0.891 nan 8.190 nan 0.000 0.445 117 C N 0.697 120.105 119.300 0.179 0.000 2.440 117 C HA -0.097 4.363 4.460 -0.001 0.000 0.278 117 C C 3.364 178.531 174.990 0.294 0.000 1.295 117 C CA 1.326 60.506 59.018 0.270 0.000 1.738 117 C CB -1.050 26.873 27.740 0.306 0.000 1.987 117 C HN 0.796 nan 8.230 nan 0.000 0.492 118 S N -0.690 115.166 115.700 0.261 0.000 2.402 118 S HA -0.141 4.328 4.470 -0.001 0.000 0.229 118 S C 1.612 176.302 174.600 0.150 0.000 1.021 118 S CA 2.079 60.399 58.200 0.199 0.000 0.974 118 S CB -0.918 62.421 63.200 0.231 0.000 0.800 118 S HN 0.652 nan 8.310 nan 0.000 0.484 119 T N 1.028 115.675 114.554 0.154 0.000 2.857 119 T HA 0.008 4.357 4.350 -0.001 0.000 0.266 119 T C 1.423 176.185 174.700 0.103 0.000 1.048 119 T CA 1.229 63.381 62.100 0.087 0.000 1.139 119 T CB -0.549 68.298 68.868 -0.034 0.000 0.874 119 T HN 0.588 nan 8.240 nan 0.000 0.455 120 Y N 2.048 122.355 120.300 0.011 0.000 2.128 120 Y HA -0.092 4.457 4.550 -0.002 0.000 0.284 120 Y C 1.892 177.815 175.900 0.037 0.000 1.154 120 Y CA 1.103 59.210 58.100 0.011 0.000 1.149 120 Y CB -0.713 37.758 38.460 0.017 0.000 0.976 120 Y HN 0.119 nan 8.280 nan 0.000 0.505 121 L N -0.190 120.934 121.223 -0.165 0.000 2.005 121 L HA -0.206 4.134 4.340 -0.001 0.000 0.207 121 L C 2.659 179.422 176.870 -0.179 0.000 1.072 121 L CA 2.083 56.748 54.840 -0.291 0.000 0.744 121 L CB -1.131 40.804 42.059 -0.207 0.000 0.895 121 L HN 0.409 nan 8.230 nan 0.000 0.433 122 T N -4.227 110.300 114.554 -0.046 0.000 2.929 122 T HA -0.213 4.136 4.350 -0.001 0.000 0.271 122 T C 1.298 175.921 174.700 -0.128 0.000 1.085 122 T CA 1.359 63.427 62.100 -0.054 0.000 1.125 122 T CB -0.433 68.445 68.868 0.017 0.000 0.874 122 T HN 0.370 nan 8.240 nan 0.000 0.494 123 H N -0.440 118.546 119.070 -0.140 0.000 2.652 123 H HA 0.521 5.076 4.556 -0.001 0.000 0.274 123 H C 0.462 175.700 175.328 -0.150 0.000 1.021 123 H CA -0.984 54.989 56.048 -0.125 0.000 1.187 123 H CB -0.032 29.670 29.762 -0.099 0.000 1.505 123 H HN 0.394 nan 8.280 nan 0.000 0.530 124 I N 1.756 122.244 120.570 -0.137 0.000 2.692 124 I HA -0.040 4.129 4.170 -0.001 0.000 0.284 124 I C -0.042 175.984 176.117 -0.151 0.000 1.159 124 I CA -0.123 61.056 61.300 -0.202 0.000 1.423 124 I CB 0.508 38.287 38.000 -0.370 0.000 1.380 124 I HN 0.124 nan 8.210 nan 0.000 0.580 125 E N 8.026 128.161 120.200 -0.108 0.000 2.242 125 E HA 0.373 4.722 4.350 -0.001 0.000 0.275 125 E C -2.292 174.250 176.600 -0.097 0.000 1.002 125 E CA -2.037 54.310 56.400 -0.089 0.000 0.841 125 E CB 0.836 30.505 29.700 -0.051 0.000 1.109 125 E HN 0.356 nan 8.360 nan 0.000 0.394 126 P HA 0.049 nan 4.420 nan 0.000 0.266 126 P C 0.687 177.951 177.300 -0.059 0.000 1.195 126 P CA 0.962 64.007 63.100 -0.091 0.000 0.768 126 P CB 0.501 32.155 31.700 -0.077 0.000 0.838 127 G N 1.349 110.119 108.800 -0.050 0.000 2.234 127 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.235 127 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.235 127 G C 0.396 175.285 174.900 -0.019 0.000 0.997 127 G CA -0.083 45.000 45.100 -0.027 0.000 0.623 127 G HN 0.571 nan 8.290 nan 0.000 0.514 128 S N 1.342 117.028 115.700 -0.024 0.000 2.576 128 S HA 0.441 4.910 4.470 -0.001 0.000 0.276 128 S C 0.251 174.861 174.600 0.018 0.000 1.339 128 S CA -0.141 58.058 58.200 -0.001 0.000 1.039 128 S CB 1.165 64.361 63.200 -0.007 0.000 0.902 128 S HN 0.473 nan 8.310 nan 0.000 0.516 129 E N 1.165 121.379 120.200 0.024 0.000 2.249 129 E HA 0.448 4.797 4.350 -0.001 0.000 0.280 129 E C -0.996 175.635 176.600 0.053 0.000 1.016 129 E CA -0.505 55.899 56.400 0.006 0.000 0.830 129 E CB 1.168 30.848 29.700 -0.033 0.000 1.081 129 E HN 0.223 nan 8.360 nan 0.000 0.395 130 V N 3.080 123.014 119.914 0.033 0.000 2.735 130 V HA 0.234 4.354 4.120 -0.001 0.000 0.310 130 V C -0.399 175.656 176.094 -0.064 0.000 1.061 130 V CA -1.046 61.298 62.300 0.072 0.000 0.913 130 V CB 2.034 33.947 31.823 0.151 0.000 1.005 130 V HN 0.571 nan 8.190 nan 0.000 0.428 131 K N 4.470 124.849 120.400 -0.035 0.000 2.285 131 K HA 0.623 4.943 4.320 -0.001 0.000 0.286 131 K C -1.006 175.542 176.600 -0.086 0.000 1.072 131 K CA -0.040 56.197 56.287 -0.084 0.000 0.913 131 K CB 0.895 33.366 32.500 -0.049 0.000 1.067 131 K HN 0.487 nan 8.250 nan 0.000 0.479 132 I N 2.201 122.703 120.570 -0.113 0.000 2.530 132 I HA 0.267 4.437 4.170 -0.001 0.000 0.297 132 I C 0.292 176.401 176.117 -0.012 0.000 1.011 132 I CA -0.676 60.567 61.300 -0.095 0.000 1.107 132 I CB 2.191 40.118 38.000 -0.122 0.000 1.285 132 I HN 0.636 nan 8.210 nan 0.000 0.436 133 T N 1.242 115.803 114.554 0.012 0.000 2.916 133 T HA 0.945 5.294 4.350 -0.001 0.000 0.292 133 T C -0.076 174.664 174.700 0.066 0.000 1.064 133 T CA -0.205 61.945 62.100 0.084 0.000 1.011 133 T CB 2.161 71.069 68.868 0.068 0.000 1.152 133 T HN 1.219 nan 8.240 nan 0.000 0.510 134 G N 1.061 109.923 108.800 0.103 0.000 2.342 134 G HA2 0.184 4.144 3.960 -0.001 0.000 0.220 134 G HA3 0.184 4.144 3.960 -0.001 0.000 0.220 134 G C -3.195 171.757 174.900 0.087 0.000 1.243 134 G CA -0.377 44.761 45.100 0.064 0.000 1.083 134 G HN 0.841 nan 8.290 nan 0.000 0.500 135 P HA 0.583 nan 4.420 nan 0.000 0.274 135 P C -0.553 176.764 177.300 0.028 0.000 1.256 135 P CA -0.210 62.910 63.100 0.032 0.000 0.795 135 P CB 1.671 33.411 31.700 0.067 0.000 1.038 136 V N -0.686 119.238 119.914 0.016 0.000 2.876 136 V HA 0.778 4.898 4.120 -0.001 0.000 0.312 136 V C 0.160 176.267 176.094 0.022 0.000 1.085 136 V CA 0.067 62.377 62.300 0.017 0.000 0.945 136 V CB 1.332 33.159 31.823 0.008 0.000 1.017 136 V HN 1.107 nan 8.190 nan 0.000 0.428 137 G N 3.023 111.840 108.800 0.027 0.000 2.906 137 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.686 137 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.686 137 G C -0.607 174.324 174.900 0.053 0.000 1.170 137 G CA -0.296 44.828 45.100 0.040 0.000 0.775 137 G HN 0.752 nan 8.290 nan 0.000 0.630 138 K N 0.435 120.873 120.400 0.064 0.000 2.562 138 K HA 0.168 4.488 4.320 -0.001 0.000 0.201 138 K C 1.203 177.873 176.600 0.115 0.000 1.131 138 K CA 0.164 56.497 56.287 0.076 0.000 1.059 138 K CB 1.210 33.743 32.500 0.055 0.000 0.913 138 K HN 0.427 nan 8.250 nan 0.000 0.563 139 E N 0.716 120.993 120.200 0.129 0.000 2.318 139 E HA 0.074 4.424 4.350 -0.001 0.000 0.193 139 E C 0.903 177.694 176.600 0.318 0.000 0.998 139 E CA 0.944 57.448 56.400 0.173 0.000 0.859 139 E CB 0.446 30.218 29.700 0.120 0.000 0.812 139 E HN 0.021 nan 8.360 nan 0.000 0.492 140 M N 1.409 121.174 119.600 0.274 0.000 2.869 140 M HA 0.281 4.760 4.480 -0.001 0.000 0.353 140 M C -0.710 175.742 176.300 0.253 0.000 1.224 140 M CA -0.167 55.337 55.300 0.340 0.000 0.917 140 M CB 0.207 32.986 32.600 0.299 0.000 1.322 140 M HN -0.007 nan 8.290 nan 0.000 0.516 141 L N 1.000 122.337 121.223 0.190 0.000 2.371 141 L HA 0.364 4.704 4.340 -0.001 0.000 0.272 141 L C 0.051 176.861 176.870 -0.099 0.000 1.124 141 L CA -0.744 54.127 54.840 0.052 0.000 0.816 141 L CB 0.707 42.804 42.059 0.064 0.000 1.129 141 L HN 0.151 nan 8.230 nan 0.000 0.448 142 L N 5.615 126.668 121.223 -0.284 0.000 2.326 142 L HA 0.443 4.782 4.340 -0.001 0.000 0.278 142 L C -1.905 174.779 176.870 -0.310 0.000 1.092 142 L CA -1.255 53.302 54.840 -0.472 0.000 0.810 142 L CB 0.514 42.207 42.059 -0.610 0.000 1.153 142 L HN 0.367 nan 8.230 nan 0.000 0.439 143 P HA 0.112 nan 4.420 nan 0.000 0.272 143 P C -0.660 176.560 177.300 -0.133 0.000 1.223 143 P CA -0.225 62.740 63.100 -0.226 0.000 0.784 143 P CB 0.821 32.304 31.700 -0.360 0.000 0.923 144 D N -0.488 119.875 120.400 -0.061 0.000 2.277 144 D HA -0.077 4.563 4.640 -0.001 0.000 0.208 144 D C 0.370 176.776 176.300 0.177 0.000 0.962 144 D CA 0.960 54.955 54.000 -0.009 0.000 0.865 144 D CB -0.054 40.742 40.800 -0.006 0.000 0.939 144 D HN 0.443 nan 8.370 nan 0.000 0.510 145 D N 1.730 122.215 120.400 0.141 0.000 2.389 145 D HA -0.026 4.613 4.640 -0.001 0.000 0.263 145 D C -1.362 175.071 176.300 0.221 0.000 1.255 145 D CA -1.443 52.648 54.000 0.152 0.000 0.914 145 D CB 1.456 42.324 40.800 0.113 0.000 1.116 145 D HN 0.057 nan 8.370 nan 0.000 0.502 146 P HA -0.066 nan 4.420 nan 0.000 0.234 146 P C 0.156 177.341 177.300 -0.192 0.000 1.167 146 P CA 0.729 63.787 63.100 -0.069 0.000 0.763 146 P CB 0.370 31.947 31.700 -0.205 0.000 0.835 147 E N -0.646 119.507 120.200 -0.077 0.000 2.501 147 E HA 0.290 4.639 4.350 -0.001 0.000 0.201 147 E C 0.661 177.261 176.600 0.001 0.000 1.016 147 E CA -0.451 55.880 56.400 -0.115 0.000 0.920 147 E CB 0.452 30.118 29.700 -0.056 0.000 1.023 147 E HN 0.181 nan 8.360 nan 0.000 0.474 148 A N 1.464 124.358 122.820 0.123 0.000 2.366 148 A HA 0.265 4.584 4.320 -0.001 0.000 0.249 148 A C -0.138 177.642 177.584 0.327 0.000 1.084 148 A CA -0.189 51.988 52.037 0.233 0.000 0.794 148 A CB 0.236 19.382 19.000 0.244 0.000 1.034 148 A HN 0.152 nan 8.150 nan 0.000 0.491 149 N N -0.920 117.989 118.700 0.347 0.000 2.443 149 N HA 0.534 5.274 4.740 -0.001 0.000 0.295 149 N C -1.485 174.259 175.510 0.390 0.000 1.076 149 N CA -0.552 52.740 53.050 0.403 0.000 0.919 149 N CB 1.984 40.698 38.487 0.379 0.000 1.176 149 N HN 0.315 nan 8.380 nan 0.000 0.487 150 V N 3.087 123.211 119.914 0.350 0.000 2.409 150 V HA 0.377 4.496 4.120 -0.001 0.000 0.290 150 V C -0.361 175.883 176.094 0.250 0.000 1.017 150 V CA -0.580 61.885 62.300 0.274 0.000 0.841 150 V CB 1.063 32.934 31.823 0.081 0.000 1.003 150 V HN 0.588 nan 8.190 nan 0.000 0.426 151 I N 5.774 126.509 120.570 0.276 0.000 2.336 151 I HA 0.502 4.672 4.170 -0.001 0.000 0.292 151 I C -0.217 176.012 176.117 0.187 0.000 0.991 151 I CA -0.209 61.212 61.300 0.201 0.000 1.227 151 I CB 1.530 39.624 38.000 0.158 0.000 1.366 151 I HN 0.468 nan 8.210 nan 0.000 0.466 152 M N 7.702 127.383 119.600 0.134 0.000 2.134 152 M HA 0.480 4.960 4.480 -0.001 0.000 0.310 152 M C -1.154 175.181 176.300 0.059 0.000 0.966 152 M CA -0.308 55.074 55.300 0.135 0.000 0.922 152 M CB 1.801 34.492 32.600 0.151 0.000 1.537 152 M HN 0.338 nan 8.290 nan 0.000 0.424 153 L N 3.328 124.580 121.223 0.049 0.000 2.294 153 L HA 0.939 5.278 4.340 -0.001 0.000 0.283 153 L C -0.327 176.599 176.870 0.093 0.000 1.015 153 L CA -0.568 54.301 54.840 0.049 0.000 0.831 153 L CB 1.256 43.328 42.059 0.021 0.000 1.217 153 L HN 0.826 nan 8.230 nan 0.000 0.420 154 A N 2.036 124.948 122.820 0.152 0.000 2.539 154 A HA 0.917 5.236 4.320 -0.001 0.000 0.296 154 A C -0.484 177.319 177.584 0.365 0.000 1.073 154 A CA -0.523 51.628 52.037 0.191 0.000 0.700 154 A CB 2.191 21.236 19.000 0.076 0.000 1.296 154 A HN 0.584 nan 8.150 nan 0.000 0.405 155 T N -1.168 113.577 114.554 0.319 0.000 2.893 155 T HA 0.708 5.058 4.350 -0.001 0.000 0.293 155 T C 0.788 175.684 174.700 0.328 0.000 1.027 155 T CA 0.489 62.782 62.100 0.323 0.000 0.988 155 T CB 1.072 70.055 68.868 0.192 0.000 1.043 155 T HN 2.657 nan 8.240 nan 0.000 0.461 156 G N 2.860 111.852 108.800 0.320 0.000 2.634 156 G HA2 -0.392 3.567 3.960 -0.001 0.000 0.309 156 G HA3 -0.392 3.567 3.960 -0.001 0.000 0.309 156 G C 1.187 176.279 174.900 0.319 0.000 1.265 156 G CA 1.662 46.919 45.100 0.262 0.000 0.998 156 G HN 2.078 nan 8.290 nan 0.000 0.551 157 T N -0.735 113.939 114.554 0.200 0.000 3.155 157 T HA 0.257 4.606 4.350 -0.001 0.000 0.264 157 T C 2.269 177.045 174.700 0.127 0.000 1.160 157 T CA 1.447 63.648 62.100 0.167 0.000 1.075 157 T CB -0.360 68.595 68.868 0.144 0.000 0.921 157 T HN 1.692 nan 8.240 nan 0.000 0.533 158 G N 1.198 110.080 108.800 0.137 0.000 2.625 158 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.214 158 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.214 158 G C 1.201 176.100 174.900 -0.003 0.000 1.132 158 G CA 0.316 45.462 45.100 0.077 0.000 0.782 158 G HN 0.554 nan 8.290 nan 0.000 0.538 159 I N 1.214 121.773 120.570 -0.018 0.000 2.614 159 I HA 0.084 4.254 4.170 -0.001 0.000 0.258 159 I C 2.795 178.776 176.117 -0.225 0.000 1.189 159 I CA 0.748 61.908 61.300 -0.233 0.000 1.462 159 I CB -0.188 37.615 38.000 -0.328 0.000 1.092 159 I HN 0.171 nan 8.210 nan 0.000 0.442 160 A N 2.286 125.034 122.820 -0.120 0.000 1.859 160 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 160 A C 0.183 177.547 177.584 -0.367 0.000 1.209 160 A CA 2.545 54.472 52.037 -0.184 0.000 0.639 160 A CB -2.465 16.493 19.000 -0.071 0.000 0.835 160 A HN 0.442 nan 8.150 nan 0.000 0.450 161 P HA -0.160 nan 4.420 nan 0.000 0.218 161 P C 1.408 177.992 177.300 -1.195 0.000 1.149 161 P CA 1.421 64.121 63.100 -0.666 0.000 0.817 161 P CB -0.284 31.149 31.700 -0.444 0.000 0.785 162 M N -0.291 118.846 119.600 -0.771 0.000 2.159 162 M HA -0.088 4.391 4.480 -0.001 0.000 0.263 162 M C 2.427 178.390 176.300 -0.563 0.000 1.063 162 M CA 1.397 56.334 55.300 -0.605 0.000 1.110 162 M CB -1.798 30.632 32.600 -0.283 0.000 1.374 162 M HN -0.017 nan 8.290 nan 0.000 0.411 163 R N 0.710 120.818 120.500 -0.655 0.000 2.081 163 R HA -0.142 4.197 4.340 -0.001 0.000 0.235 163 R C 2.318 178.167 176.300 -0.751 0.000 1.131 163 R CA 2.193 57.744 56.100 -0.914 0.000 0.960 163 R CB -0.279 29.246 30.300 -1.292 0.000 0.856 163 R HN 0.550 nan 8.270 nan 0.000 0.436 164 T N -1.459 112.702 114.554 -0.655 0.000 2.788 164 T HA -0.150 4.199 4.350 -0.001 0.000 0.268 164 T C 1.652 176.215 174.700 -0.229 0.000 1.044 164 T CA 1.146 62.993 62.100 -0.421 0.000 1.139 164 T CB -0.433 68.208 68.868 -0.379 0.000 0.867 164 T HN 0.246 nan 8.240 nan 0.000 0.454 165 Y N 1.716 121.845 120.300 -0.285 0.000 2.153 165 Y HA 0.270 4.819 4.550 -0.002 0.000 0.289 165 Y C 2.553 178.302 175.900 -0.251 0.000 1.127 165 Y CA -0.265 57.643 58.100 -0.320 0.000 1.131 165 Y CB -1.202 37.002 38.460 -0.426 0.000 0.995 165 Y HN 0.166 nan 8.280 nan 0.000 0.505 166 L N -1.795 119.430 121.223 0.003 0.000 2.083 166 L HA -0.259 4.081 4.340 -0.001 0.000 0.209 166 L C 2.498 179.510 176.870 0.237 0.000 1.083 166 L CA 1.355 56.239 54.840 0.073 0.000 0.752 166 L CB -0.601 41.527 42.059 0.114 0.000 0.899 166 L HN 0.388 nan 8.230 nan 0.000 0.433 167 W N 0.286 121.482 121.300 -0.173 0.000 2.381 167 W HA -0.189 4.470 4.660 -0.002 0.000 0.301 167 W C 2.880 179.337 176.519 -0.104 0.000 1.205 167 W CA 0.551 57.826 57.345 -0.116 0.000 1.285 167 W CB -0.128 29.262 29.460 -0.115 0.000 1.133 167 W HN 0.166 nan 8.180 nan 0.000 0.521 168 R N 0.449 121.021 120.500 0.119 0.000 2.096 168 R HA -0.179 4.161 4.340 -0.001 0.000 0.235 168 R C 2.097 178.385 176.300 -0.019 0.000 1.127 168 R CA 1.680 57.806 56.100 0.044 0.000 0.968 168 R CB -0.387 29.894 30.300 -0.032 0.000 0.861 168 R HN 0.157 nan 8.270 nan 0.000 0.440 169 M N -1.020 118.436 119.600 -0.240 0.000 2.236 169 M HA -0.008 4.472 4.480 -0.001 0.000 0.266 169 M C 0.860 176.621 176.300 -0.898 0.000 1.070 169 M CA 1.462 56.342 55.300 -0.700 0.000 1.137 169 M CB 0.211 31.922 32.600 -1.483 0.000 1.378 169 M HN 0.100 nan 8.290 nan 0.000 0.426 170 F N -0.852 118.959 119.950 -0.231 0.000 2.746 170 F HA 0.267 4.794 4.527 0.000 0.000 0.313 170 F C 0.587 176.289 175.800 -0.163 0.000 1.095 170 F CA -0.540 57.276 58.000 -0.307 0.000 1.224 170 F CB 0.163 38.929 39.000 -0.390 0.000 1.060 170 F HN -0.288 nan 8.300 nan 0.000 0.584 171 K N 1.899 122.271 120.400 -0.046 0.000 2.368 171 K HA 0.008 4.328 4.320 -0.001 0.000 0.282 171 K C 0.493 177.088 176.600 -0.008 0.000 1.035 171 K CA 0.182 56.408 56.287 -0.102 0.000 0.973 171 K CB 0.744 33.133 32.500 -0.186 0.000 0.957 171 K HN 0.040 nan 8.250 nan 0.000 0.474 172 D N 2.429 122.834 120.400 0.009 0.000 2.106 172 D HA -0.204 4.435 4.640 -0.001 0.000 0.191 172 D C 1.588 177.894 176.300 0.010 0.000 0.997 172 D CA 1.931 55.949 54.000 0.031 0.000 0.834 172 D CB 0.067 40.877 40.800 0.018 0.000 0.956 172 D HN 0.660 nan 8.370 nan 0.000 0.448 173 A N 0.999 123.814 122.820 -0.008 0.000 1.972 173 A HA -0.189 4.131 4.320 -0.001 0.000 0.219 173 A C 2.062 179.639 177.584 -0.012 0.000 1.169 173 A CA 1.327 53.356 52.037 -0.013 0.000 0.635 173 A CB -0.264 18.728 19.000 -0.013 0.000 0.810 173 A HN 0.085 nan 8.150 nan 0.000 0.446 174 E N 0.009 120.217 120.200 0.015 0.000 2.047 174 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 174 E C 2.240 178.867 176.600 0.044 0.000 0.987 174 E CA 1.002 57.434 56.400 0.053 0.000 0.799 174 E CB -0.324 29.428 29.700 0.087 0.000 0.752 174 E HN 0.634 nan 8.360 nan 0.000 0.449 175 R N 0.631 121.149 120.500 0.030 0.000 2.127 175 R HA -0.074 4.266 4.340 -0.001 0.000 0.238 175 R C 2.276 178.588 176.300 0.021 0.000 1.134 175 R CA 1.243 57.359 56.100 0.028 0.000 0.975 175 R CB -0.289 30.027 30.300 0.027 0.000 0.865 175 R HN 0.083 nan 8.270 nan 0.000 0.447 176 A N 0.820 123.644 122.820 0.007 0.000 2.014 176 A HA 0.033 4.353 4.320 -0.001 0.000 0.218 176 A C 2.181 179.750 177.584 -0.026 0.000 1.163 176 A CA 1.396 53.428 52.037 -0.007 0.000 0.652 176 A CB -0.262 18.730 19.000 -0.013 0.000 0.808 176 A HN 0.368 nan 8.150 nan 0.000 0.449 177 A N -0.533 122.257 122.820 -0.050 0.000 2.132 177 A HA 0.109 4.428 4.320 -0.001 0.000 0.213 177 A C 0.573 178.140 177.584 -0.027 0.000 1.154 177 A CA 0.261 52.231 52.037 -0.111 0.000 0.753 177 A CB -0.019 18.795 19.000 -0.311 0.000 0.826 177 A HN 0.406 nan 8.150 nan 0.000 0.469 178 N N 0.664 119.392 118.700 0.045 0.000 3.012 178 N HA 0.182 4.922 4.740 -0.001 0.000 0.270 178 N C -2.337 173.223 175.510 0.083 0.000 1.469 178 N CA -1.360 51.752 53.050 0.104 0.000 0.928 178 N CB 0.946 39.538 38.487 0.174 0.000 1.219 178 N HN 0.247 nan 8.380 nan 0.000 0.492 179 P HA -0.180 nan 4.420 nan 0.000 0.219 179 P C 0.997 178.327 177.300 0.049 0.000 1.146 179 P CA 1.332 64.454 63.100 0.037 0.000 0.808 179 P CB 0.474 32.188 31.700 0.023 0.000 0.779 180 E N -0.642 119.602 120.200 0.073 0.000 2.481 180 E HA -0.150 4.199 4.350 -0.001 0.000 0.195 180 E C -0.285 176.411 176.600 0.160 0.000 1.047 180 E CA 0.183 56.636 56.400 0.087 0.000 0.867 180 E CB -0.535 29.209 29.700 0.073 0.000 0.858 180 E HN 0.295 nan 8.360 nan 0.000 0.513 181 Y N 1.917 122.216 120.300 -0.002 0.000 2.609 181 Y HA 0.251 4.800 4.550 -0.000 0.000 0.350 181 Y C -0.934 174.964 175.900 -0.003 0.000 1.050 181 Y CA -0.920 57.178 58.100 -0.004 0.000 1.290 181 Y CB 0.639 39.088 38.460 -0.018 0.000 1.094 181 Y HN -0.187 nan 8.280 nan 0.000 0.583 182 Q N 5.857 125.507 119.800 -0.250 0.000 2.563 182 Q HA 0.147 4.487 4.340 -0.001 0.000 0.232 182 Q C -0.746 175.033 176.000 -0.369 0.000 1.106 182 Q CA -0.662 54.998 55.803 -0.238 0.000 0.913 182 Q CB 0.748 29.422 28.738 -0.107 0.000 1.175 182 Q HN 0.693 nan 8.270 nan 0.000 0.540 183 F N 3.555 123.055 119.950 -0.750 0.000 2.612 183 F HA -0.132 4.394 4.527 -0.001 0.000 0.389 183 F C 1.149 176.755 175.800 -0.323 0.000 1.055 183 F CA 0.945 58.534 58.000 -0.686 0.000 1.232 183 F CB 0.539 39.050 39.000 -0.814 0.000 1.044 183 F HN 0.332 nan 8.300 nan 0.000 0.560 184 K N 3.978 123.836 120.400 -0.903 0.000 2.562 184 K HA 0.336 4.656 4.320 -0.001 0.000 0.201 184 K C 0.603 176.816 176.600 -0.644 0.000 1.131 184 K CA 0.081 56.036 56.287 -0.554 0.000 1.059 184 K CB 0.208 32.542 32.500 -0.276 0.000 0.913 184 K HN 0.679 nan 8.250 nan 0.000 0.563 185 G N 1.274 109.272 108.800 -1.337 0.000 2.582 185 G HA2 0.359 4.318 3.960 -0.001 0.000 0.232 185 G HA3 0.359 4.318 3.960 -0.001 0.000 0.232 185 G C -1.194 173.635 174.900 -0.117 0.000 1.458 185 G CA -0.492 44.231 45.100 -0.628 0.000 1.062 185 G HN 0.172 nan 8.290 nan 0.000 0.566 186 F N 1.037 121.081 119.950 0.157 0.000 2.507 186 F HA 0.609 5.136 4.527 -0.000 0.000 0.325 186 F C 0.065 176.188 175.800 0.539 0.000 1.116 186 F CA -1.323 56.881 58.000 0.341 0.000 0.930 186 F CB 2.072 41.185 39.000 0.188 0.000 1.146 186 F HN 0.487 nan 8.300 nan 0.000 0.447 187 S N 5.088 120.696 115.700 -0.153 0.000 2.513 187 S HA 0.661 5.130 4.470 -0.001 0.000 0.299 187 S C -1.851 172.563 174.600 -0.310 0.000 1.087 187 S CA -0.594 57.586 58.200 -0.034 0.000 1.012 187 S CB 1.872 65.231 63.200 0.265 0.000 1.044 187 S HN 0.756 nan 8.310 nan 0.000 0.485 188 W N 4.026 125.157 121.300 -0.281 0.000 2.756 188 W HA 0.612 5.271 4.660 -0.001 0.000 0.333 188 W C -2.283 174.222 176.519 -0.023 0.000 1.025 188 W CA -1.758 55.431 57.345 -0.260 0.000 1.246 188 W CB 1.486 30.834 29.460 -0.187 0.000 1.358 188 W HN 0.743 nan 8.180 nan 0.000 0.444 189 L N 7.165 128.612 121.223 0.374 0.000 2.296 189 L HA 0.706 5.045 4.340 -0.001 0.000 0.286 189 L C -1.358 175.606 176.870 0.157 0.000 1.023 189 L CA -0.581 54.408 54.840 0.248 0.000 0.812 189 L CB 1.639 43.921 42.059 0.372 0.000 1.223 189 L HN 0.090 nan 8.230 nan 0.000 0.421 190 V N 6.253 126.198 119.914 0.051 0.000 2.334 190 V HA 0.412 4.531 4.120 -0.001 0.000 0.281 190 V C -0.800 175.452 176.094 0.263 0.000 1.016 190 V CA -0.408 61.936 62.300 0.073 0.000 0.832 190 V CB 1.002 32.767 31.823 -0.097 0.000 0.999 190 V HN 0.608 nan 8.190 nan 0.000 0.439 191 F N 3.952 124.001 119.950 0.165 0.000 2.449 191 F HA 0.836 5.363 4.527 -0.000 0.000 0.342 191 F C 0.429 176.366 175.800 0.229 0.000 1.127 191 F CA -1.532 56.600 58.000 0.221 0.000 0.975 191 F CB 1.689 40.880 39.000 0.319 0.000 1.146 191 F HN 0.509 nan 8.300 nan 0.000 0.444 192 G N 5.421 114.363 108.800 0.237 0.000 2.368 192 G HA2 0.611 4.571 3.960 -0.001 0.000 0.320 192 G HA3 0.611 4.571 3.960 -0.001 0.000 0.320 192 G C -1.525 173.268 174.900 -0.177 0.000 1.158 192 G CA -0.550 44.564 45.100 0.024 0.000 0.912 192 G HN 0.945 nan 8.290 nan 0.000 0.456 193 V N 0.114 119.874 119.914 -0.256 0.000 3.188 193 V HA 0.711 4.831 4.120 -0.001 0.000 0.305 193 V C -2.198 173.805 176.094 -0.151 0.000 1.232 193 V CA -1.915 60.235 62.300 -0.249 0.000 1.043 193 V CB 2.229 33.782 31.823 -0.450 0.000 1.068 193 V HN 0.432 nan 8.190 nan 0.000 0.439 194 P HA 0.062 nan 4.420 nan 0.000 0.222 194 P C 0.523 177.762 177.300 -0.102 0.000 1.153 194 P CA 1.723 64.779 63.100 -0.074 0.000 0.798 194 P CB 0.225 31.911 31.700 -0.023 0.000 0.796 195 T N -6.080 108.399 114.554 -0.126 0.000 2.843 195 T HA 0.350 4.699 4.350 -0.001 0.000 0.302 195 T C 0.910 175.508 174.700 -0.170 0.000 1.232 195 T CA -0.367 61.659 62.100 -0.124 0.000 1.009 195 T CB 1.046 69.863 68.868 -0.085 0.000 1.254 195 T HN -0.322 nan 8.240 nan 0.000 0.504 196 T N 1.874 116.334 114.554 -0.157 0.000 2.746 196 T HA 0.044 4.394 4.350 -0.001 0.000 0.267 196 T C -1.085 173.525 174.700 -0.149 0.000 1.039 196 T CA 1.773 63.760 62.100 -0.189 0.000 1.142 196 T CB -1.330 67.457 68.868 -0.135 0.000 0.866 196 T HN 0.529 nan 8.240 nan 0.000 0.444 197 P HA 0.004 nan 4.420 nan 0.000 0.221 197 P C 0.710 177.957 177.300 -0.089 0.000 1.145 197 P CA 0.966 64.019 63.100 -0.078 0.000 0.795 197 P CB -0.173 31.492 31.700 -0.058 0.000 0.775 198 N N -1.150 117.481 118.700 -0.115 0.000 2.461 198 N HA 0.068 4.808 4.740 -0.001 0.000 0.188 198 N C 0.163 175.578 175.510 -0.158 0.000 1.134 198 N CA -0.013 52.965 53.050 -0.119 0.000 0.878 198 N CB -0.386 38.028 38.487 -0.121 0.000 0.972 198 N HN 0.137 nan 8.380 nan 0.000 0.456 199 I N 2.320 122.780 120.570 -0.183 0.000 2.460 199 I HA -0.014 4.155 4.170 -0.001 0.000 0.297 199 I C -0.152 176.016 176.117 0.084 0.000 1.139 199 I CA -0.107 61.106 61.300 -0.145 0.000 1.340 199 I CB -0.097 37.767 38.000 -0.226 0.000 1.444 199 I HN -0.009 nan 8.210 nan 0.000 0.557 200 L N 7.874 129.225 121.223 0.213 0.000 2.499 200 L HA -0.018 4.322 4.340 -0.001 0.000 0.273 200 L C 0.212 177.159 176.870 0.127 0.000 1.195 200 L CA -0.105 54.738 54.840 0.005 0.000 0.882 200 L CB -0.421 41.627 42.059 -0.019 0.000 1.133 200 L HN 0.589 nan 8.230 nan 0.000 0.483 201 Y N 0.665 121.066 120.300 0.168 0.000 4.177 201 Y HA -0.337 4.213 4.550 -0.000 0.000 0.227 201 Y C 1.705 177.757 175.900 0.253 0.000 1.154 201 Y CA 0.983 59.196 58.100 0.189 0.000 1.887 201 Y CB -1.974 36.593 38.460 0.179 0.000 1.594 201 Y HN 0.631 nan 8.280 nan 0.000 0.668 202 K N 0.714 121.294 120.400 0.300 0.000 2.015 202 K HA -0.314 4.006 4.320 -0.001 0.000 0.216 202 K C 1.601 178.364 176.600 0.271 0.000 1.052 202 K CA 2.435 58.900 56.287 0.296 0.000 0.937 202 K CB -0.058 32.535 32.500 0.156 0.000 0.719 202 K HN 0.472 nan 8.250 nan 0.000 0.446 203 E N 0.625 120.942 120.200 0.195 0.000 2.070 203 E HA -0.202 4.147 4.350 -0.001 0.000 0.197 203 E C 1.923 178.611 176.600 0.147 0.000 1.004 203 E CA 1.959 58.448 56.400 0.148 0.000 0.805 203 E CB -0.048 29.715 29.700 0.104 0.000 0.744 203 E HN 0.439 nan 8.360 nan 0.000 0.451 204 E N -0.086 120.225 120.200 0.186 0.000 2.152 204 E HA -0.098 4.252 4.350 -0.001 0.000 0.192 204 E C 2.096 178.754 176.600 0.097 0.000 0.983 204 E CA 0.535 56.988 56.400 0.089 0.000 0.818 204 E CB -0.053 29.714 29.700 0.112 0.000 0.758 204 E HN 0.210 nan 8.360 nan 0.000 0.467 205 L N 0.982 122.378 121.223 0.288 0.000 2.056 205 L HA -0.188 4.152 4.340 -0.001 0.000 0.207 205 L C 2.237 179.295 176.870 0.313 0.000 1.078 205 L CA 1.253 56.296 54.840 0.337 0.000 0.749 205 L CB -0.325 42.020 42.059 0.476 0.000 0.901 205 L HN 0.129 nan 8.230 nan 0.000 0.433 206 E N -0.215 120.143 120.200 0.263 0.000 2.208 206 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 206 E C 1.983 178.656 176.600 0.122 0.000 0.988 206 E CA 0.682 57.201 56.400 0.198 0.000 0.828 206 E CB -0.003 29.811 29.700 0.190 0.000 0.763 206 E HN 0.522 nan 8.360 nan 0.000 0.478 207 E N 0.860 121.110 120.200 0.082 0.000 2.051 207 E HA -0.175 4.174 4.350 -0.001 0.000 0.192 207 E C 2.186 178.792 176.600 0.010 0.000 0.991 207 E CA 0.835 57.247 56.400 0.021 0.000 0.799 207 E CB -0.082 29.604 29.700 -0.023 0.000 0.748 207 E HN 0.276 nan 8.360 nan 0.000 0.449 208 I N 0.979 121.549 120.570 0.001 0.000 2.226 208 I HA -0.313 3.856 4.170 -0.001 0.000 0.245 208 I C 2.792 178.959 176.117 0.084 0.000 1.100 208 I CA 1.210 62.489 61.300 -0.035 0.000 1.374 208 I CB -0.268 37.568 38.000 -0.273 0.000 1.057 208 I HN 0.162 nan 8.210 nan 0.000 0.413 209 Q N 0.347 120.300 119.800 0.255 0.000 2.124 209 Q HA -0.230 4.109 4.340 -0.001 0.000 0.202 209 Q C 2.254 178.289 176.000 0.059 0.000 0.977 209 Q CA 1.236 57.169 55.803 0.218 0.000 0.850 209 Q CB 0.152 28.943 28.738 0.089 0.000 0.901 209 Q HN 0.461 nan 8.270 nan 0.000 0.429 210 Q N 0.203 120.022 119.800 0.032 0.000 2.172 210 Q HA -0.126 4.214 4.340 -0.001 0.000 0.200 210 Q C 1.656 177.615 176.000 -0.067 0.000 0.964 210 Q CA 1.126 56.920 55.803 -0.015 0.000 0.855 210 Q CB -0.032 28.700 28.738 -0.010 0.000 0.918 210 Q HN 0.309 nan 8.270 nan 0.000 0.444 211 K N -0.677 119.662 120.400 -0.103 0.000 2.186 211 K HA -0.061 4.258 4.320 -0.001 0.000 0.202 211 K C -0.055 176.250 176.600 -0.492 0.000 1.052 211 K CA 0.597 56.711 56.287 -0.289 0.000 0.965 211 K CB 0.390 32.702 32.500 -0.314 0.000 0.746 211 K HN 0.052 nan 8.250 nan 0.000 0.457 212 Y N 0.790 121.038 120.300 -0.086 0.000 2.495 212 Y HA 0.250 4.800 4.550 -0.000 0.000 0.362 212 Y C -2.005 173.878 175.900 -0.029 0.000 0.956 212 Y CA -2.222 55.834 58.100 -0.074 0.000 1.127 212 Y CB 1.308 39.618 38.460 -0.251 0.000 1.173 212 Y HN 0.125 nan 8.280 nan 0.000 0.639 213 P HA -0.171 nan 4.420 nan 0.000 0.221 213 P C 0.376 177.726 177.300 0.084 0.000 1.145 213 P CA 1.644 64.769 63.100 0.042 0.000 0.795 213 P CB 0.609 32.305 31.700 -0.006 0.000 0.775 214 D N -0.973 119.506 120.400 0.131 0.000 2.360 214 D HA 0.037 4.676 4.640 -0.001 0.000 0.210 214 D C 0.915 177.404 176.300 0.316 0.000 1.047 214 D CA 0.404 54.493 54.000 0.147 0.000 0.854 214 D CB -0.036 40.815 40.800 0.086 0.000 0.936 214 D HN 0.310 nan 8.370 nan 0.000 0.514 215 N N -0.707 118.226 118.700 0.389 0.000 2.210 215 N HA 0.084 4.823 4.740 -0.001 0.000 0.203 215 N C -0.588 175.225 175.510 0.505 0.000 1.175 215 N CA -0.145 53.226 53.050 0.535 0.000 0.894 215 N CB 1.025 39.860 38.487 0.581 0.000 1.041 215 N HN -0.063 nan 8.380 nan 0.000 0.506 216 F N 1.319 121.307 119.950 0.063 0.000 2.573 216 F HA 0.481 5.008 4.527 0.000 0.000 0.316 216 F C -1.164 174.577 175.800 -0.099 0.000 1.148 216 F CA -1.218 56.695 58.000 -0.144 0.000 0.940 216 F CB 1.302 40.059 39.000 -0.405 0.000 1.214 216 F HN -0.308 nan 8.300 nan 0.000 0.448 217 R N 6.034 126.037 120.500 -0.829 0.000 2.562 217 R HA 0.762 5.102 4.340 -0.001 0.000 0.298 217 R C -2.230 173.482 176.300 -0.980 0.000 0.961 217 R CA -0.907 54.722 56.100 -0.786 0.000 0.881 217 R CB 1.703 31.555 30.300 -0.745 0.000 1.159 217 R HN 0.727 nan 8.270 nan 0.000 0.450 218 L N 3.125 123.908 121.223 -0.734 0.000 2.349 218 L HA 0.509 4.848 4.340 -0.001 0.000 0.278 218 L C -1.396 175.290 176.870 -0.306 0.000 0.996 218 L CA 0.137 54.669 54.840 -0.513 0.000 0.825 218 L CB 2.260 44.025 42.059 -0.490 0.000 1.243 218 L HN 0.654 nan 8.230 nan 0.000 0.412 219 T N 4.645 119.137 114.554 -0.103 0.000 2.841 219 T HA 0.557 4.906 4.350 -0.001 0.000 0.285 219 T C -1.153 173.561 174.700 0.023 0.000 0.991 219 T CA -0.174 61.919 62.100 -0.012 0.000 0.966 219 T CB 0.658 69.660 68.868 0.224 0.000 0.962 219 T HN 0.253 nan 8.240 nan 0.000 0.438 220 Y N 1.015 121.408 120.300 0.154 0.000 2.457 220 Y HA 0.682 5.231 4.550 -0.001 0.000 0.333 220 Y C 0.267 176.213 175.900 0.077 0.000 1.119 220 Y CA -1.706 56.463 58.100 0.116 0.000 1.143 220 Y CB 1.482 39.984 38.460 0.070 0.000 1.230 220 Y HN 0.732 nan 8.280 nan 0.000 0.469 221 A N 3.703 126.653 122.820 0.217 0.000 2.545 221 A HA 0.638 4.958 4.320 -0.001 0.000 0.300 221 A C -1.401 176.177 177.584 -0.011 0.000 1.252 221 A CA -0.527 51.566 52.037 0.094 0.000 0.753 221 A CB -0.168 18.895 19.000 0.104 0.000 1.144 221 A HN 0.531 nan 8.150 nan 0.000 0.457 222 I N 3.637 124.178 120.570 -0.049 0.000 2.337 222 I HA 0.126 4.296 4.170 -0.001 0.000 0.285 222 I C 1.646 177.668 176.117 -0.159 0.000 1.041 222 I CA -0.003 61.224 61.300 -0.120 0.000 1.199 222 I CB 0.363 38.293 38.000 -0.117 0.000 1.370 222 I HN 0.744 nan 8.210 nan 0.000 0.470 223 S N 6.207 121.768 115.700 -0.232 0.000 2.374 223 S HA -0.169 4.300 4.470 -0.001 0.000 0.227 223 S C 1.518 175.994 174.600 -0.206 0.000 1.037 223 S CA 0.874 58.861 58.200 -0.354 0.000 1.024 223 S CB -0.073 62.842 63.200 -0.475 0.000 0.861 223 S HN 0.572 nan 8.310 nan 0.000 0.456 224 R N 1.238 121.661 120.500 -0.127 0.000 2.310 224 R HA 0.305 4.645 4.340 -0.001 0.000 0.202 224 R C 0.885 177.144 176.300 -0.069 0.000 0.933 224 R CA 0.496 56.548 56.100 -0.080 0.000 1.054 224 R CB -0.465 29.802 30.300 -0.055 0.000 0.985 224 R HN 0.706 nan 8.270 nan 0.000 0.489 225 E N -0.438 119.715 120.200 -0.078 0.000 2.606 225 E HA 0.128 4.477 4.350 -0.001 0.000 0.224 225 E C -0.286 176.286 176.600 -0.046 0.000 0.930 225 E CA 0.045 56.411 56.400 -0.056 0.000 1.125 225 E CB 0.934 30.601 29.700 -0.056 0.000 1.123 225 E HN 0.160 nan 8.360 nan 0.000 0.522 226 Q N 0.515 120.277 119.800 -0.064 0.000 2.389 226 Q HA 0.413 4.752 4.340 -0.001 0.000 0.277 226 Q C -1.029 174.931 176.000 -0.067 0.000 1.082 226 Q CA -0.960 54.814 55.803 -0.048 0.000 0.810 226 Q CB 2.215 30.934 28.738 -0.031 0.000 1.374 226 Q HN -0.226 nan 8.270 nan 0.000 0.422 227 K N 1.867 122.244 120.400 -0.039 0.000 2.259 227 K HA 0.359 4.679 4.320 -0.001 0.000 0.252 227 K C -0.484 176.106 176.600 -0.017 0.000 0.936 227 K CA -0.539 55.727 56.287 -0.035 0.000 0.810 227 K CB 1.619 34.108 32.500 -0.018 0.000 1.143 227 K HN 0.804 nan 8.250 nan 0.000 0.427 228 N N 0.976 119.670 118.700 -0.010 0.000 2.379 228 N HA 0.181 4.921 4.740 -0.001 0.000 0.260 228 N C -1.949 173.568 175.510 0.011 0.000 1.254 228 N CA -1.360 51.696 53.050 0.010 0.000 0.958 228 N CB 0.533 39.038 38.487 0.030 0.000 1.208 228 N HN -0.016 nan 8.380 nan 0.000 0.532 229 P HA -0.120 nan 4.420 nan 0.000 0.220 229 P C 0.552 177.859 177.300 0.012 0.000 1.144 229 P CA 1.359 64.464 63.100 0.009 0.000 0.800 229 P CB 0.130 31.833 31.700 0.005 0.000 0.772 230 Q N -2.051 117.760 119.800 0.018 0.000 2.403 230 Q HA 0.291 4.630 4.340 -0.001 0.000 0.203 230 Q C 1.510 177.522 176.000 0.020 0.000 0.932 230 Q CA 0.837 56.652 55.803 0.020 0.000 0.945 230 Q CB -0.493 28.260 28.738 0.026 0.000 1.045 230 Q HN 0.216 nan 8.270 nan 0.000 0.511 231 G N -1.197 107.613 108.800 0.016 0.000 2.194 231 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.236 231 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.236 231 G C 0.473 175.383 174.900 0.017 0.000 0.987 231 G CA -0.296 44.812 45.100 0.013 0.000 0.635 231 G HN 0.605 nan 8.290 nan 0.000 0.520 232 G N -0.436 108.381 108.800 0.029 0.000 2.580 232 G HA2 0.572 4.531 3.960 -0.001 0.000 0.278 232 G HA3 0.572 4.531 3.960 -0.001 0.000 0.278 232 G C 0.257 175.161 174.900 0.006 0.000 1.212 232 G CA -0.597 44.529 45.100 0.044 0.000 0.939 232 G HN 0.501 nan 8.290 nan 0.000 0.513 233 R N -0.730 119.763 120.500 -0.012 0.000 2.679 233 R HA 0.104 4.443 4.340 -0.001 0.000 0.268 233 R C 0.289 176.373 176.300 -0.359 0.000 1.044 233 R CA -0.310 55.671 56.100 -0.198 0.000 1.105 233 R CB 0.475 30.609 30.300 -0.276 0.000 0.989 233 R HN 0.434 nan 8.270 nan 0.000 0.447 234 M N 3.531 122.912 119.600 -0.365 0.000 2.184 234 M HA 0.133 4.613 4.480 -0.001 0.000 0.351 234 M C -1.561 174.464 176.300 -0.458 0.000 1.395 234 M CA 0.616 55.753 55.300 -0.270 0.000 1.117 234 M CB 0.165 32.688 32.600 -0.128 0.000 1.708 234 M HN 0.348 nan 8.290 nan 0.000 0.468 235 Y N 3.428 123.753 120.300 0.041 0.000 2.630 235 Y HA 0.396 4.946 4.550 -0.001 0.000 0.337 235 Y C 1.003 176.940 175.900 0.061 0.000 1.051 235 Y CA -0.854 57.273 58.100 0.044 0.000 1.121 235 Y CB 0.858 39.341 38.460 0.039 0.000 1.299 235 Y HN 0.701 nan 8.280 nan 0.000 0.498 236 I N 0.950 121.673 120.570 0.255 0.000 2.248 236 I HA -0.365 3.805 4.170 -0.001 0.000 0.248 236 I C 2.245 178.450 176.117 0.147 0.000 1.107 236 I CA 1.942 63.349 61.300 0.178 0.000 1.373 236 I CB -0.135 37.968 38.000 0.171 0.000 1.055 236 I HN 0.855 nan 8.210 nan 0.000 0.418 237 Q N -0.264 119.628 119.800 0.153 0.000 2.226 237 Q HA -0.243 4.096 4.340 -0.001 0.000 0.204 237 Q C 1.333 177.394 176.000 0.103 0.000 0.975 237 Q CA 1.724 57.594 55.803 0.113 0.000 0.866 237 Q CB -0.473 28.323 28.738 0.098 0.000 0.915 237 Q HN 0.523 nan 8.270 nan 0.000 0.440 238 D N 0.657 121.133 120.400 0.126 0.000 2.149 238 D HA -0.073 4.566 4.640 -0.001 0.000 0.201 238 D C 2.001 178.353 176.300 0.087 0.000 0.972 238 D CA 0.665 54.722 54.000 0.096 0.000 0.835 238 D CB -0.002 40.857 40.800 0.098 0.000 0.966 238 D HN 0.215 nan 8.370 nan 0.000 0.476 239 R N 0.709 121.280 120.500 0.120 0.000 2.115 239 R HA -0.009 4.330 4.340 -0.001 0.000 0.226 239 R C 2.402 178.813 176.300 0.184 0.000 1.100 239 R CA 0.249 56.455 56.100 0.176 0.000 0.980 239 R CB -0.876 29.542 30.300 0.197 0.000 0.875 239 R HN 0.146 nan 8.270 nan 0.000 0.445 240 V N 1.172 121.144 119.914 0.097 0.000 2.427 240 V HA -0.171 3.948 4.120 -0.001 0.000 0.248 240 V C 2.487 178.608 176.094 0.044 0.000 1.051 240 V CA 1.744 64.073 62.300 0.048 0.000 1.048 240 V CB -0.754 31.085 31.823 0.026 0.000 0.666 240 V HN 0.277 nan 8.190 nan 0.000 0.456 241 A N -0.416 122.424 122.820 0.034 0.000 1.933 241 A HA -0.262 4.058 4.320 -0.001 0.000 0.218 241 A C 2.284 179.858 177.584 -0.016 0.000 1.175 241 A CA 1.897 53.937 52.037 0.005 0.000 0.628 241 A CB -0.488 18.518 19.000 0.010 0.000 0.814 241 A HN 0.611 nan 8.150 nan 0.000 0.444 242 E N -0.900 119.277 120.200 -0.039 0.000 2.110 242 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 242 E C 0.587 177.006 176.600 -0.301 0.000 0.988 242 E CA 1.248 57.539 56.400 -0.181 0.000 0.804 242 E CB -0.077 29.475 29.700 -0.247 0.000 0.745 242 E HN 0.843 nan 8.360 nan 0.000 0.458 243 H N -1.429 117.698 119.070 0.094 0.000 2.469 243 H HA 0.361 4.917 4.556 -0.001 0.000 0.286 243 H C 1.035 176.427 175.328 0.106 0.000 1.106 243 H CA 0.204 56.346 56.048 0.157 0.000 1.055 243 H CB 0.993 30.922 29.762 0.279 0.000 1.618 243 H HN 0.201 nan 8.280 nan 0.000 0.559 244 A N 0.690 123.574 122.820 0.107 0.000 1.892 244 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 244 A C 1.833 179.488 177.584 0.120 0.000 1.188 244 A CA 2.152 54.224 52.037 0.059 0.000 0.631 244 A CB -0.201 18.789 19.000 -0.015 0.000 0.822 244 A HN 0.359 nan 8.150 nan 0.000 0.447 245 D N -0.582 119.898 120.400 0.134 0.000 2.117 245 D HA -0.155 4.484 4.640 -0.001 0.000 0.197 245 D C 2.211 178.650 176.300 0.232 0.000 0.987 245 D CA 1.603 55.714 54.000 0.185 0.000 0.829 245 D CB -0.462 40.419 40.800 0.134 0.000 0.961 245 D HN 0.666 nan 8.370 nan 0.000 0.460 246 Q N 0.112 120.068 119.800 0.260 0.000 2.084 246 Q HA -0.073 4.266 4.340 -0.001 0.000 0.202 246 Q C 2.534 178.746 176.000 0.354 0.000 0.978 246 Q CA 0.748 56.742 55.803 0.318 0.000 0.844 246 Q CB -0.058 28.962 28.738 0.470 0.000 0.898 246 Q HN 0.296 nan 8.270 nan 0.000 0.426 247 L N -0.355 121.055 121.223 0.312 0.000 2.056 247 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 247 L C 2.321 179.310 176.870 0.198 0.000 1.078 247 L CA 0.978 55.947 54.840 0.216 0.000 0.749 247 L CB -0.576 41.509 42.059 0.043 0.000 0.901 247 L HN 0.516 nan 8.230 nan 0.000 0.433 248 W N 1.327 122.621 121.300 -0.010 0.000 2.358 248 W HA -0.238 4.421 4.660 -0.001 0.000 0.303 248 W C 2.186 178.709 176.519 0.006 0.000 1.208 248 W CA 1.430 58.729 57.345 -0.076 0.000 1.274 248 W CB -0.123 29.250 29.460 -0.145 0.000 1.138 248 W HN 0.270 nan 8.180 nan 0.000 0.515 249 Q N 0.619 120.330 119.800 -0.149 0.000 2.135 249 Q HA -0.225 4.115 4.340 -0.001 0.000 0.204 249 Q C 2.427 178.321 176.000 -0.176 0.000 0.981 249 Q CA 2.033 57.691 55.803 -0.242 0.000 0.856 249 Q CB -0.493 28.228 28.738 -0.028 0.000 0.902 249 Q HN 0.393 nan 8.270 nan 0.000 0.425 250 L N 0.007 121.230 121.223 -0.001 0.000 2.072 250 L HA -0.138 4.202 4.340 -0.001 0.000 0.205 250 L C 2.228 179.133 176.870 0.060 0.000 1.079 250 L CA 0.754 55.653 54.840 0.098 0.000 0.752 250 L CB -0.272 41.958 42.059 0.285 0.000 0.906 250 L HN 0.249 nan 8.230 nan 0.000 0.436 251 I N -0.107 120.477 120.570 0.023 0.000 2.454 251 I HA -0.288 3.881 4.170 -0.001 0.000 0.254 251 I C 2.295 178.399 176.117 -0.023 0.000 1.156 251 I CA 1.236 62.593 61.300 0.093 0.000 1.433 251 I CB -0.258 37.876 38.000 0.224 0.000 1.082 251 I HN 0.232 nan 8.210 nan 0.000 0.432 252 K N 0.354 120.545 120.400 -0.349 0.000 2.283 252 K HA -0.111 4.209 4.320 -0.001 0.000 0.202 252 K C 0.923 177.501 176.600 -0.037 0.000 1.048 252 K CA 0.233 56.338 56.287 -0.304 0.000 0.948 252 K CB -0.313 31.859 32.500 -0.547 0.000 0.742 252 K HN 0.242 nan 8.250 nan 0.000 0.458 253 N N 2.246 120.944 118.700 -0.004 0.000 2.497 253 N HA -0.077 4.663 4.740 -0.001 0.000 0.268 253 N C 0.896 176.454 175.510 0.080 0.000 1.171 253 N CA 0.283 53.361 53.050 0.047 0.000 0.948 253 N CB 1.115 39.646 38.487 0.074 0.000 1.069 253 N HN 0.197 nan 8.380 nan 0.000 0.460 254 Q N 2.736 122.576 119.800 0.068 0.000 2.297 254 Q HA -0.122 4.218 4.340 -0.001 0.000 0.208 254 Q C 0.310 176.359 176.000 0.081 0.000 0.981 254 Q CA 1.359 57.199 55.803 0.060 0.000 0.876 254 Q CB -0.015 28.752 28.738 0.048 0.000 0.921 254 Q HN 0.505 nan 8.270 nan 0.000 0.446 255 K N 0.636 121.109 120.400 0.120 0.000 2.372 255 K HA 0.171 4.491 4.320 -0.001 0.000 0.200 255 K C -0.345 176.428 176.600 0.289 0.000 1.022 255 K CA -0.006 56.398 56.287 0.194 0.000 1.125 255 K CB 0.883 33.484 32.500 0.168 0.000 0.855 255 K HN 0.070 nan 8.250 nan 0.000 0.524 256 T N 1.115 115.803 114.554 0.223 0.000 2.817 256 T HA 0.200 4.550 4.350 -0.001 0.000 0.293 256 T C -0.683 174.159 174.700 0.236 0.000 0.964 256 T CA -0.164 62.105 62.100 0.281 0.000 1.085 256 T CB 0.606 69.616 68.868 0.236 0.000 0.921 256 T HN 0.110 nan 8.240 nan 0.000 0.502 257 H N 0.695 119.893 119.070 0.212 0.000 2.572 257 H HA 0.566 5.122 4.556 -0.000 0.000 0.359 257 H C -0.125 175.260 175.328 0.096 0.000 1.134 257 H CA -0.349 55.793 56.048 0.157 0.000 1.187 257 H CB 1.556 31.418 29.762 0.166 0.000 1.597 257 H HN 0.478 nan 8.280 nan 0.000 0.524 258 T N 2.851 117.414 114.554 0.015 0.000 2.841 258 T HA 0.414 4.763 4.350 -0.001 0.000 0.283 258 T C -1.170 173.248 174.700 -0.470 0.000 1.000 258 T CA -0.684 61.339 62.100 -0.127 0.000 0.977 258 T CB 0.519 69.256 68.868 -0.219 0.000 0.979 258 T HN 0.324 nan 8.240 nan 0.000 0.446 259 Y N 1.822 122.038 120.300 -0.140 0.000 2.376 259 Y HA 0.663 5.213 4.550 -0.001 0.000 0.340 259 Y C -0.020 175.801 175.900 -0.132 0.000 0.965 259 Y CA -1.225 56.809 58.100 -0.109 0.000 1.078 259 Y CB 1.276 39.737 38.460 0.002 0.000 1.193 259 Y HN 0.452 nan 8.280 nan 0.000 0.452 260 I N 3.283 123.836 120.570 -0.028 0.000 2.466 260 I HA 0.496 4.666 4.170 -0.001 0.000 0.289 260 I C -1.139 175.011 176.117 0.054 0.000 1.026 260 I CA -0.657 60.636 61.300 -0.013 0.000 1.078 260 I CB 1.766 39.719 38.000 -0.077 0.000 1.249 260 I HN 0.603 nan 8.210 nan 0.000 0.429 261 C N 4.587 123.929 119.300 0.070 0.000 2.642 261 C HA 0.693 5.152 4.460 -0.001 0.000 0.344 261 C C 0.861 175.900 174.990 0.082 0.000 1.110 261 C CA 0.617 59.677 59.018 0.069 0.000 1.298 261 C CB 0.447 28.218 27.740 0.053 0.000 1.827 261 C HN 1.120 nan 8.230 nan 0.000 0.467 262 G N 4.305 113.151 108.800 0.077 0.000 2.176 262 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.232 262 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.232 262 G C -0.017 174.936 174.900 0.087 0.000 0.986 262 G CA 0.351 45.504 45.100 0.088 0.000 0.643 262 G HN 0.803 nan 8.290 nan 0.000 0.522 263 L N 1.945 123.220 121.223 0.086 0.000 2.939 263 L HA 0.393 4.733 4.340 -0.001 0.000 0.239 263 L C 2.194 179.102 176.870 0.063 0.000 1.325 263 L CA 0.217 55.106 54.840 0.082 0.000 1.170 263 L CB -0.479 41.639 42.059 0.098 0.000 1.538 263 L HN 0.245 nan 8.230 nan 0.000 0.452 264 R N 0.741 121.269 120.500 0.047 0.000 2.224 264 R HA -0.234 4.106 4.340 -0.001 0.000 0.251 264 R C 1.443 177.759 176.300 0.026 0.000 1.123 264 R CA 1.835 57.954 56.100 0.031 0.000 0.944 264 R CB -0.478 29.830 30.300 0.015 0.000 0.910 264 R HN 0.588 nan 8.270 nan 0.000 0.440 265 G N -1.741 107.066 108.800 0.012 0.000 3.899 265 G HA2 0.162 4.122 3.960 -0.001 0.000 0.293 265 G HA3 0.162 4.122 3.960 -0.001 0.000 0.293 265 G C 0.812 175.715 174.900 0.005 0.000 1.054 265 G CA -0.359 44.742 45.100 0.002 0.000 0.846 265 G HN 0.013 nan 8.290 nan 0.000 0.525 266 M N -0.236 119.384 119.600 0.034 0.000 2.491 266 M HA 0.227 4.707 4.480 -0.001 0.000 0.259 266 M C 1.907 178.261 176.300 0.090 0.000 1.163 266 M CA 0.244 55.574 55.300 0.051 0.000 1.109 266 M CB -0.434 32.207 32.600 0.068 0.000 1.353 266 M HN 0.275 nan 8.290 nan 0.000 0.500 267 E N 1.279 121.545 120.200 0.109 0.000 2.136 267 E HA -0.245 4.105 4.350 -0.001 0.000 0.202 267 E C 1.736 178.430 176.600 0.156 0.000 1.019 267 E CA 1.769 58.266 56.400 0.162 0.000 0.819 267 E CB -0.113 29.686 29.700 0.164 0.000 0.739 267 E HN 0.544 nan 8.360 nan 0.000 0.458 268 E N 0.312 120.575 120.200 0.106 0.000 2.077 268 E HA -0.151 4.199 4.350 -0.001 0.000 0.193 268 E C 2.271 178.923 176.600 0.086 0.000 0.989 268 E CA 1.356 57.811 56.400 0.091 0.000 0.800 268 E CB -0.796 28.938 29.700 0.057 0.000 0.746 268 E HN 0.323 nan 8.360 nan 0.000 0.452 269 G N 1.924 110.768 108.800 0.073 0.000 2.422 269 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.218 269 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.218 269 G C 1.656 176.599 174.900 0.072 0.000 1.146 269 G CA 0.852 45.989 45.100 0.062 0.000 0.769 269 G HN 0.124 nan 8.290 nan 0.000 0.547 270 I N 1.908 122.542 120.570 0.107 0.000 2.142 270 I HA -0.112 4.058 4.170 -0.001 0.000 0.240 270 I C 2.230 178.409 176.117 0.103 0.000 1.078 270 I CA 1.184 62.557 61.300 0.123 0.000 1.343 270 I CB -1.013 37.112 38.000 0.210 0.000 1.046 270 I HN 0.117 nan 8.210 nan 0.000 0.405 271 D N 1.064 121.577 120.400 0.189 0.000 2.144 271 D HA -0.123 4.517 4.640 -0.001 0.000 0.199 271 D C 2.253 178.606 176.300 0.090 0.000 0.984 271 D CA 1.529 55.678 54.000 0.249 0.000 0.834 271 D CB -0.025 40.975 40.800 0.334 0.000 0.955 271 D HN 0.328 nan 8.370 nan 0.000 0.465 272 A N 1.145 124.000 122.820 0.058 0.000 1.902 272 A HA -0.062 4.258 4.320 -0.001 0.000 0.217 272 A C 2.338 179.891 177.584 -0.051 0.000 1.181 272 A CA 2.205 54.251 52.037 0.013 0.000 0.623 272 A CB -0.606 18.405 19.000 0.020 0.000 0.818 272 A HN 0.249 nan 8.150 nan 0.000 0.443 273 A N -0.309 122.473 122.820 -0.064 0.000 1.873 273 A HA 0.022 4.341 4.320 -0.001 0.000 0.215 273 A C 2.155 179.615 177.584 -0.207 0.000 1.186 273 A CA 1.412 53.391 52.037 -0.097 0.000 0.616 273 A CB -0.594 18.373 19.000 -0.055 0.000 0.823 273 A HN 0.455 nan 8.150 nan 0.000 0.442 274 L N -0.647 120.364 121.223 -0.352 0.000 2.141 274 L HA -0.129 4.211 4.340 -0.001 0.000 0.209 274 L C 2.876 179.321 176.870 -0.709 0.000 1.094 274 L CA 1.324 55.758 54.840 -0.676 0.000 0.763 274 L CB -0.424 40.862 42.059 -1.288 0.000 0.908 274 L HN 0.501 nan 8.230 nan 0.000 0.437 275 S N -0.024 115.411 115.700 -0.443 0.000 2.356 275 S HA -0.193 4.277 4.470 -0.001 0.000 0.223 275 S C 2.153 176.614 174.600 -0.232 0.000 1.032 275 S CA 1.330 59.422 58.200 -0.181 0.000 1.005 275 S CB -0.071 63.141 63.200 0.019 0.000 0.867 275 S HN 0.442 nan 8.310 nan 0.000 0.449 276 A N 1.150 123.852 122.820 -0.197 0.000 1.933 276 A HA 0.224 4.543 4.320 -0.001 0.000 0.218 276 A C 2.421 179.871 177.584 -0.224 0.000 1.175 276 A CA 1.811 53.750 52.037 -0.164 0.000 0.628 276 A CB -1.257 17.678 19.000 -0.108 0.000 0.814 276 A HN 0.731 nan 8.150 nan 0.000 0.444 277 A N -0.080 122.560 122.820 -0.300 0.000 1.873 277 A HA 0.199 4.518 4.320 -0.001 0.000 0.215 277 A C 2.516 179.725 177.584 -0.626 0.000 1.186 277 A CA 2.001 53.838 52.037 -0.333 0.000 0.616 277 A CB -1.070 17.782 19.000 -0.247 0.000 0.823 277 A HN 1.048 nan 8.150 nan 0.000 0.442 278 A N -0.168 122.018 122.820 -1.057 0.000 1.933 278 A HA 0.182 4.502 4.320 -0.001 0.000 0.218 278 A C 2.449 179.681 177.584 -0.585 0.000 1.175 278 A CA 1.934 53.118 52.037 -1.420 0.000 0.628 278 A CB -0.952 17.103 19.000 -1.575 0.000 0.814 278 A HN 1.093 nan 8.150 nan 0.000 0.444 279 A N 0.041 122.638 122.820 -0.371 0.000 1.978 279 A HA -0.186 4.134 4.320 -0.001 0.000 0.220 279 A C 2.021 179.526 177.584 -0.131 0.000 1.170 279 A CA 1.790 53.713 52.037 -0.190 0.000 0.636 279 A CB -0.445 18.473 19.000 -0.137 0.000 0.810 279 A HN 0.575 nan 8.150 nan 0.000 0.448 280 K N -0.385 119.931 120.400 -0.141 0.000 2.209 280 K HA -0.133 4.186 4.320 -0.001 0.000 0.204 280 K C 0.932 177.519 176.600 -0.022 0.000 1.048 280 K CA 1.471 57.720 56.287 -0.064 0.000 0.940 280 K CB -0.076 32.396 32.500 -0.046 0.000 0.729 280 K HN 0.607 nan 8.250 nan 0.000 0.451 281 E N -0.479 119.709 120.200 -0.021 0.000 2.499 281 E HA 0.093 4.442 4.350 -0.001 0.000 0.199 281 E C 0.189 176.811 176.600 0.036 0.000 1.016 281 E CA -0.068 56.363 56.400 0.051 0.000 0.933 281 E CB 0.914 30.713 29.700 0.165 0.000 1.050 281 E HN 0.389 nan 8.360 nan 0.000 0.462 282 G N 1.069 109.864 108.800 -0.007 0.000 2.198 282 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.260 282 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.260 282 G C 0.088 174.992 174.900 0.008 0.000 1.025 282 G CA 0.225 45.325 45.100 0.001 0.000 0.769 282 G HN 0.187 nan 8.290 nan 0.000 0.507 283 V N 0.327 120.220 119.914 -0.034 0.000 2.513 283 V HA 0.623 4.743 4.120 -0.001 0.000 0.299 283 V C 0.589 176.643 176.094 -0.067 0.000 1.035 283 V CA -0.302 61.989 62.300 -0.016 0.000 0.889 283 V CB 2.019 33.833 31.823 -0.015 0.000 0.988 283 V HN 0.272 nan 8.190 nan 0.000 0.440 284 T N 5.018 119.576 114.554 0.006 0.000 2.747 284 T HA 0.071 4.420 4.350 -0.001 0.000 0.301 284 T C 0.763 175.490 174.700 0.046 0.000 0.952 284 T CA -0.106 61.995 62.100 0.003 0.000 0.983 284 T CB 0.291 69.158 68.868 -0.002 0.000 0.930 284 T HN 0.883 nan 8.240 nan 0.000 0.494 285 W N 3.842 125.029 121.300 -0.187 0.000 2.318 285 W HA -0.291 4.368 4.660 -0.001 0.000 0.313 285 W C 2.068 178.530 176.519 -0.094 0.000 1.221 285 W CA 1.834 59.072 57.345 -0.179 0.000 1.266 285 W CB -0.370 28.943 29.460 -0.246 0.000 1.150 285 W HN 0.775 nan 8.180 nan 0.000 0.496 286 S N 0.525 116.048 115.700 -0.295 0.000 2.374 286 S HA -0.275 4.194 4.470 -0.001 0.000 0.227 286 S C 1.327 175.698 174.600 -0.381 0.000 1.037 286 S CA 1.924 59.875 58.200 -0.416 0.000 1.024 286 S CB -0.905 62.182 63.200 -0.188 0.000 0.861 286 S HN 0.275 nan 8.310 nan 0.000 0.456 287 D N 0.055 120.326 120.400 -0.215 0.000 2.123 287 D HA -0.009 4.630 4.640 -0.001 0.000 0.200 287 D C 1.705 177.901 176.300 -0.174 0.000 0.976 287 D CA 1.096 55.001 54.000 -0.158 0.000 0.831 287 D CB -0.562 40.200 40.800 -0.064 0.000 0.974 287 D HN 0.540 nan 8.370 nan 0.000 0.469 288 Y N 1.697 121.849 120.300 -0.247 0.000 2.181 288 Y HA -0.238 4.312 4.550 -0.001 0.000 0.288 288 Y C 2.574 178.224 175.900 -0.417 0.000 1.146 288 Y CA 1.885 59.881 58.100 -0.174 0.000 1.164 288 Y CB -0.030 38.487 38.460 0.095 0.000 0.982 288 Y HN -0.068 nan 8.280 nan 0.000 0.515 289 Q N 0.369 119.719 119.800 -0.750 0.000 2.084 289 Q HA -0.281 4.059 4.340 -0.001 0.000 0.202 289 Q C 2.316 177.920 176.000 -0.659 0.000 0.978 289 Q CA 2.010 57.133 55.803 -1.133 0.000 0.844 289 Q CB -0.205 27.413 28.738 -1.866 0.000 0.898 289 Q HN 0.462 nan 8.270 nan 0.000 0.426 290 K N -0.040 120.067 120.400 -0.488 0.000 2.097 290 K HA -0.180 4.140 4.320 -0.001 0.000 0.206 290 K C 1.387 177.835 176.600 -0.254 0.000 1.049 290 K CA 1.762 57.862 56.287 -0.311 0.000 0.933 290 K CB 0.087 32.445 32.500 -0.236 0.000 0.717 290 K HN 0.250 nan 8.250 nan 0.000 0.442 291 D N 0.635 120.864 120.400 -0.285 0.000 2.149 291 D HA -0.113 4.526 4.640 -0.001 0.000 0.201 291 D C 1.943 178.095 176.300 -0.247 0.000 0.972 291 D CA 0.835 54.681 54.000 -0.256 0.000 0.835 291 D CB 0.005 40.620 40.800 -0.309 0.000 0.966 291 D HN 0.243 nan 8.370 nan 0.000 0.476 292 L N 0.709 121.763 121.223 -0.281 0.000 2.046 292 L HA -0.160 4.180 4.340 -0.001 0.000 0.208 292 L C 2.393 179.202 176.870 -0.102 0.000 1.077 292 L CA 1.138 55.880 54.840 -0.164 0.000 0.747 292 L CB -0.232 41.797 42.059 -0.051 0.000 0.896 292 L HN -0.034 nan 8.230 nan 0.000 0.432 293 K N 0.214 120.551 120.400 -0.105 0.000 2.026 293 K HA -0.236 4.084 4.320 -0.001 0.000 0.208 293 K C 2.160 178.706 176.600 -0.090 0.000 1.048 293 K CA 1.384 57.637 56.287 -0.057 0.000 0.929 293 K CB -0.166 32.304 32.500 -0.050 0.000 0.713 293 K HN 0.177 nan 8.250 nan 0.000 0.439 294 K N 1.010 121.348 120.400 -0.104 0.000 2.103 294 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 294 K C 1.872 178.423 176.600 -0.083 0.000 1.048 294 K CA 1.385 57.619 56.287 -0.088 0.000 0.930 294 K CB -0.070 32.373 32.500 -0.094 0.000 0.716 294 K HN 0.127 nan 8.250 nan 0.000 0.444 295 A N 0.218 122.977 122.820 -0.102 0.000 2.206 295 A HA 0.160 4.479 4.320 -0.001 0.000 0.211 295 A C 1.283 178.815 177.584 -0.087 0.000 1.158 295 A CA 0.902 52.885 52.037 -0.090 0.000 0.761 295 A CB -0.425 18.509 19.000 -0.110 0.000 0.801 295 A HN 0.588 nan 8.150 nan 0.000 0.473 296 G N -0.738 107.988 108.800 -0.123 0.000 2.160 296 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.244 296 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.244 296 G C 0.643 175.363 174.900 -0.301 0.000 1.022 296 G CA 0.467 45.466 45.100 -0.167 0.000 0.741 296 G HN 0.557 nan 8.290 nan 0.000 0.508 297 R N -1.287 119.013 120.500 -0.334 0.000 2.437 297 R HA 0.178 4.517 4.340 -0.001 0.000 0.257 297 R C 0.119 176.305 176.300 -0.191 0.000 0.927 297 R CA -0.295 55.551 56.100 -0.423 0.000 1.078 297 R CB 0.676 30.699 30.300 -0.462 0.000 1.161 297 R HN 0.438 nan 8.270 nan 0.000 0.529 298 W N 2.075 123.114 121.300 -0.433 0.000 2.453 298 W HA 0.286 4.946 4.660 -0.001 0.000 0.310 298 W C -1.579 174.747 176.519 -0.322 0.000 1.000 298 W CA -0.641 56.572 57.345 -0.219 0.000 1.367 298 W CB 0.695 30.093 29.460 -0.104 0.000 1.269 298 W HN 0.091 nan 8.180 nan 0.000 0.418 299 H N 3.022 121.799 119.070 -0.489 0.000 2.488 299 H HA 0.521 5.077 4.556 -0.001 0.000 0.322 299 H C -0.313 174.843 175.328 -0.287 0.000 1.078 299 H CA -0.489 55.366 56.048 -0.322 0.000 1.260 299 H CB 1.895 31.426 29.762 -0.385 0.000 1.425 299 H HN -0.002 nan 8.280 nan 0.000 0.471 300 V N 2.614 122.530 119.914 0.004 0.000 2.709 300 V HA 0.337 4.457 4.120 -0.001 0.000 0.308 300 V C -0.258 175.880 176.094 0.073 0.000 1.062 300 V CA -0.835 61.480 62.300 0.025 0.000 0.901 300 V CB 2.033 33.904 31.823 0.079 0.000 1.003 300 V HN 0.889 nan 8.190 nan 0.000 0.425 301 E N 2.972 123.214 120.200 0.071 0.000 2.768 301 E HA 0.443 4.793 4.350 -0.001 0.000 0.290 301 E C -0.866 175.765 176.600 0.053 0.000 1.100 301 E CA -0.320 56.118 56.400 0.064 0.000 0.768 301 E CB 1.262 31.003 29.700 0.070 0.000 1.501 301 E HN 0.869 nan 8.360 nan 0.000 0.384 302 T N 0.066 114.650 114.554 0.049 0.000 2.863 302 T HA 0.777 5.126 4.350 -0.001 0.000 0.285 302 T C -0.024 174.693 174.700 0.028 0.000 1.009 302 T CA -0.601 61.526 62.100 0.044 0.000 0.989 302 T CB 1.736 70.637 68.868 0.056 0.000 1.004 302 T HN 0.273 nan 8.240 nan 0.000 0.455 303 S N 0.000 115.711 115.700 0.019 0.000 2.498 303 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 303 S CA 0.000 58.202 58.200 0.003 0.000 1.107 303 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 303 S HN 0.000 nan 8.310 nan 0.000 0.517