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 1e64_1_A DATA FIRST_RESID 9 DATA SEQUENCE DVPVNLYRPN APFIGKVISN EPLVKEGGIG IVQHIKFDLT GGNLKYIEGQ DATA SEQUENCE SIGIIPPGVD KNGKPEQLRL 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 0.000 176.282 176.300 -0.030 0.000 2.045 9 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 9 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 10 V N 4.025 123.927 119.914 -0.020 0.000 2.368 10 V HA 0.427 4.548 4.120 0.001 0.000 0.266 10 V C -1.949 174.138 176.094 -0.011 0.000 1.045 10 V CA -1.052 61.239 62.300 -0.016 0.000 0.899 10 V CB 0.770 32.591 31.823 -0.003 0.000 1.006 10 V HN 0.115 nan 8.190 nan 0.000 0.470 11 P HA 0.303 nan 4.420 nan 0.000 0.271 11 P C -0.896 176.411 177.300 0.011 0.000 1.220 11 P CA 0.043 63.141 63.100 -0.004 0.000 0.768 11 P CB 1.402 33.102 31.700 0.001 0.000 0.848 12 V N 3.379 123.295 119.914 0.003 0.000 2.733 12 V HA 0.239 4.360 4.120 0.001 0.000 0.306 12 V C 0.097 176.189 176.094 -0.002 0.000 1.084 12 V CA -0.872 61.433 62.300 0.007 0.000 0.905 12 V CB 1.570 33.396 31.823 0.005 0.000 1.010 12 V HN 0.629 nan 8.190 nan 0.000 0.424 13 N N 3.000 121.705 118.700 0.009 0.000 2.714 13 N HA -0.179 4.561 4.740 0.001 0.000 0.252 13 N C 0.741 176.229 175.510 -0.037 0.000 1.014 13 N CA 0.635 53.686 53.050 0.003 0.000 0.735 13 N CB -0.585 37.899 38.487 -0.005 0.000 0.924 13 N HN 0.681 nan 8.380 nan 0.000 0.540 14 L N -1.637 119.562 121.223 -0.040 0.000 2.201 14 L HA -0.051 4.289 4.340 0.001 0.000 0.212 14 L C 0.257 176.861 176.870 -0.443 0.000 1.105 14 L CA 1.242 55.972 54.840 -0.182 0.000 0.775 14 L CB -0.073 41.922 42.059 -0.107 0.000 0.913 14 L HN 0.231 nan 8.230 nan 0.000 0.440 15 Y N -1.085 119.219 120.300 0.007 0.000 2.477 15 Y HA 0.530 5.081 4.550 0.001 0.000 0.347 15 Y C -0.045 175.866 175.900 0.018 0.000 0.981 15 Y CA -1.034 57.083 58.100 0.028 0.000 1.033 15 Y CB 1.476 39.975 38.460 0.065 0.000 1.245 15 Y HN -0.172 nan 8.280 nan 0.000 0.455 16 R N 2.222 122.810 120.500 0.147 0.000 2.888 16 R HA 0.394 4.734 4.340 0.001 0.000 0.266 16 R C -2.210 174.140 176.300 0.084 0.000 1.020 16 R CA -2.098 54.052 56.100 0.083 0.000 0.963 16 R CB 1.167 31.489 30.300 0.037 0.000 1.197 16 R HN 0.289 nan 8.270 nan 0.000 0.481 17 P HA -0.190 nan 4.420 nan 0.000 0.219 17 P C 0.516 177.835 177.300 0.032 0.000 1.146 17 P CA 1.256 64.377 63.100 0.035 0.000 0.808 17 P CB 0.092 31.803 31.700 0.018 0.000 0.779 18 N N -0.344 118.376 118.700 0.034 0.000 2.494 18 N HA 0.002 4.742 4.740 0.001 0.000 0.182 18 N C 0.305 175.839 175.510 0.040 0.000 1.076 18 N CA 0.711 53.778 53.050 0.028 0.000 0.908 18 N CB 0.094 38.594 38.487 0.020 0.000 0.967 18 N HN -0.034 nan 8.380 nan 0.000 0.449 19 A N 1.199 124.060 122.820 0.068 0.000 3.124 19 A HA 0.369 4.690 4.320 0.001 0.000 0.295 19 A C -2.779 174.910 177.584 0.176 0.000 1.199 19 A CA -0.959 51.137 52.037 0.098 0.000 0.845 19 A CB 0.844 19.902 19.000 0.097 0.000 1.381 19 A HN 0.099 nan 8.150 nan 0.000 0.537 20 P HA 0.353 nan 4.420 nan 0.000 0.274 20 P C -0.382 176.934 177.300 0.026 0.000 1.256 20 P CA -0.336 62.829 63.100 0.108 0.000 0.795 20 P CB 0.610 32.316 31.700 0.010 0.000 1.038 21 F N 1.692 121.418 119.950 -0.372 0.000 2.427 21 F HA 0.245 4.773 4.527 0.001 0.000 0.352 21 F C 0.119 175.729 175.800 -0.316 0.000 1.100 21 F CA -0.874 56.740 58.000 -0.644 0.000 1.191 21 F CB 0.089 38.358 39.000 -1.218 0.000 1.128 21 F HN 0.036 nan 8.300 nan 0.000 0.533 22 I N 6.761 126.620 120.570 -1.184 0.000 2.282 22 I HA 0.266 4.436 4.170 0.001 0.000 0.290 22 I C 0.746 176.156 176.117 -1.178 0.000 1.090 22 I CA -0.180 60.606 61.300 -0.857 0.000 1.231 22 I CB -0.249 37.478 38.000 -0.456 0.000 1.434 22 I HN 0.666 nan 8.210 nan 0.000 0.487 23 G N 5.918 114.232 108.800 -0.811 0.000 2.511 23 G HA2 0.526 4.486 3.960 0.001 0.000 0.316 23 G HA3 0.526 4.486 3.960 0.001 0.000 0.316 23 G C -0.391 174.461 174.900 -0.080 0.000 1.210 23 G CA -0.583 44.307 45.100 -0.349 0.000 0.969 23 G HN 0.444 nan 8.290 nan 0.000 0.492 24 K N -0.385 120.057 120.400 0.071 0.000 2.259 24 K HA 0.444 4.764 4.320 0.001 0.000 0.252 24 K C -0.708 175.980 176.600 0.147 0.000 0.936 24 K CA -0.680 55.659 56.287 0.087 0.000 0.810 24 K CB 2.605 35.127 32.500 0.037 0.000 1.143 24 K HN 0.222 nan 8.250 nan 0.000 0.427 25 V N 5.008 124.958 119.914 0.060 0.000 2.521 25 V HA 0.038 4.159 4.120 0.001 0.000 0.286 25 V C 1.389 177.419 176.094 -0.107 0.000 1.034 25 V CA 0.349 62.566 62.300 -0.137 0.000 1.045 25 V CB 0.531 32.222 31.823 -0.219 0.000 0.974 25 V HN 0.750 nan 8.190 nan 0.000 0.480 26 I N 2.938 123.428 120.570 -0.134 0.000 2.556 26 I HA 0.056 4.227 4.170 0.001 0.000 0.251 26 I C 0.975 177.035 176.117 -0.094 0.000 1.105 26 I CA 0.805 62.060 61.300 -0.075 0.000 1.436 26 I CB 0.348 38.328 38.000 -0.033 0.000 1.139 26 I HN 0.776 nan 8.210 nan 0.000 0.438 27 S N -0.395 115.218 115.700 -0.146 0.000 2.588 27 S HA 0.422 4.893 4.470 0.001 0.000 0.275 27 S C -0.754 173.740 174.600 -0.176 0.000 1.130 27 S CA -0.815 57.316 58.200 -0.115 0.000 0.855 27 S CB 2.240 65.414 63.200 -0.043 0.000 1.116 27 S HN 0.257 nan 8.310 nan 0.000 0.472 28 N N 0.382 119.008 118.700 -0.124 0.000 2.621 28 N HA 0.263 5.003 4.740 0.001 0.000 0.271 28 N C -1.661 173.812 175.510 -0.062 0.000 1.181 28 N CA -0.207 52.762 53.050 -0.135 0.000 0.805 28 N CB 1.068 39.457 38.487 -0.164 0.000 1.351 28 N HN 0.729 nan 8.380 nan 0.000 0.539 29 E N 2.835 123.026 120.200 -0.015 0.000 2.191 29 E HA 0.421 4.771 4.350 0.001 0.000 0.274 29 E C -2.531 174.070 176.600 0.002 0.000 0.948 29 E CA -2.017 54.388 56.400 0.008 0.000 0.802 29 E CB 2.111 31.835 29.700 0.040 0.000 1.137 29 E HN 0.362 nan 8.360 nan 0.000 0.397 30 P HA 0.100 nan 4.420 nan 0.000 0.279 30 P C -0.141 177.135 177.300 -0.040 0.000 1.239 30 P CA -0.089 62.996 63.100 -0.024 0.000 0.789 30 P CB 1.240 32.929 31.700 -0.018 0.000 0.933 31 L N 1.585 122.769 121.223 -0.064 0.000 2.575 31 L HA 0.160 4.500 4.340 0.001 0.000 0.228 31 L C 0.713 177.525 176.870 -0.096 0.000 1.075 31 L CA 0.117 54.881 54.840 -0.125 0.000 0.867 31 L CB 0.268 42.195 42.059 -0.221 0.000 1.097 31 L HN 0.090 nan 8.230 nan 0.000 0.485 32 V N 1.969 121.847 119.914 -0.059 0.000 2.455 32 V HA 0.111 4.231 4.120 0.001 0.000 0.273 32 V C 0.362 176.436 176.094 -0.033 0.000 1.045 32 V CA -0.337 61.937 62.300 -0.043 0.000 0.976 32 V CB 0.755 32.564 31.823 -0.025 0.000 0.993 32 V HN 0.169 nan 8.190 nan 0.000 0.475 33 K N 3.590 123.969 120.400 -0.034 0.000 2.090 33 K HA 0.307 4.628 4.320 0.001 0.000 0.250 33 K C 0.425 177.013 176.600 -0.019 0.000 1.004 33 K CA -0.598 55.674 56.287 -0.025 0.000 0.919 33 K CB 1.074 33.559 32.500 -0.025 0.000 1.045 33 K HN 0.876 nan 8.250 nan 0.000 0.471 34 E N 0.030 120.222 120.200 -0.013 0.000 2.529 34 E HA 0.008 4.359 4.350 0.001 0.000 0.259 34 E C 0.498 177.091 176.600 -0.012 0.000 0.966 34 E CA 0.405 56.800 56.400 -0.009 0.000 0.937 34 E CB 0.029 29.726 29.700 -0.006 0.000 0.923 34 E HN 0.804 nan 8.360 nan 0.000 0.468 35 G N 2.168 110.962 108.800 -0.009 0.000 2.194 35 G HA2 -0.210 3.751 3.960 0.001 0.000 0.236 35 G HA3 -0.210 3.751 3.960 0.001 0.000 0.236 35 G C 0.421 175.312 174.900 -0.016 0.000 0.987 35 G CA -0.234 44.859 45.100 -0.011 0.000 0.635 35 G HN 0.964 nan 8.290 nan 0.000 0.520 36 G N -0.666 108.124 108.800 -0.016 0.000 2.522 36 G HA2 0.652 4.613 3.960 0.001 0.000 0.304 36 G HA3 0.652 4.613 3.960 0.001 0.000 0.304 36 G C -0.177 174.719 174.900 -0.008 0.000 1.210 36 G CA -0.906 44.181 45.100 -0.021 0.000 0.960 36 G HN 0.573 nan 8.290 nan 0.000 0.497 37 I N 1.160 121.727 120.570 -0.007 0.000 2.321 37 I HA 0.525 4.695 4.170 0.001 0.000 0.291 37 I C 0.898 177.025 176.117 0.018 0.000 0.998 37 I CA 0.436 61.742 61.300 0.009 0.000 1.227 37 I CB 0.897 38.904 38.000 0.012 0.000 1.368 37 I HN 1.002 nan 8.210 nan 0.000 0.466 38 G N 6.491 115.309 108.800 0.030 0.000 2.698 38 G HA2 -0.165 3.795 3.960 0.001 0.000 0.225 38 G HA3 -0.165 3.795 3.960 0.001 0.000 0.225 38 G C -0.881 174.039 174.900 0.033 0.000 1.345 38 G CA -0.870 44.256 45.100 0.042 0.000 0.871 38 G HN 0.555 nan 8.290 nan 0.000 0.540 39 I N 0.019 120.609 120.570 0.034 0.000 2.447 39 I HA 0.519 4.689 4.170 0.001 0.000 0.287 39 I C -0.237 175.880 176.117 -0.000 0.000 1.023 39 I CA -0.976 60.330 61.300 0.011 0.000 1.083 39 I CB 2.062 40.066 38.000 0.006 0.000 1.245 39 I HN 0.432 nan 8.210 nan 0.000 0.434 40 V N 5.782 125.689 119.914 -0.012 0.000 2.525 40 V HA 0.424 4.544 4.120 0.001 0.000 0.299 40 V C -0.533 175.542 176.094 -0.031 0.000 1.034 40 V CA -0.724 61.570 62.300 -0.010 0.000 0.863 40 V CB 1.788 33.617 31.823 0.010 0.000 0.999 40 V HN 0.584 nan 8.190 nan 0.000 0.423 41 Q N 1.875 121.649 119.800 -0.043 0.000 2.309 41 Q HA 0.469 4.810 4.340 0.001 0.000 0.264 41 Q C -0.944 175.049 176.000 -0.012 0.000 1.008 41 Q CA -0.735 55.039 55.803 -0.048 0.000 0.853 41 Q CB 2.695 31.367 28.738 -0.110 0.000 1.314 41 Q HN 0.863 nan 8.270 nan 0.000 0.448 42 H N 1.642 120.670 119.070 -0.069 0.000 2.597 42 H HA 0.500 5.056 4.556 0.001 0.000 0.303 42 H C -0.930 174.336 175.328 -0.105 0.000 1.057 42 H CA -0.208 55.821 56.048 -0.032 0.000 1.261 42 H CB 0.118 29.908 29.762 0.046 0.000 1.397 42 H HN 0.431 nan 8.280 nan 0.000 0.461 43 I N 5.093 125.393 120.570 -0.450 0.000 2.389 43 I HA 0.267 4.438 4.170 0.001 0.000 0.288 43 I C -0.401 175.343 176.117 -0.622 0.000 0.999 43 I CA -0.744 60.252 61.300 -0.508 0.000 1.129 43 I CB 1.599 39.261 38.000 -0.564 0.000 1.288 43 I HN 0.452 nan 8.210 nan 0.000 0.444 44 K N 6.231 126.316 120.400 -0.524 0.000 2.244 44 K HA 0.641 4.961 4.320 0.001 0.000 0.260 44 K C -1.513 174.846 176.600 -0.402 0.000 0.951 44 K CA -0.387 55.704 56.287 -0.327 0.000 0.826 44 K CB 1.100 33.544 32.500 -0.093 0.000 1.108 44 K HN 0.322 nan 8.250 nan 0.000 0.433 45 F N 1.231 121.148 119.950 -0.055 0.000 2.507 45 F HA 0.256 4.783 4.527 0.001 0.000 0.327 45 F C 0.279 176.094 175.800 0.026 0.000 1.068 45 F CA -0.864 57.121 58.000 -0.025 0.000 0.965 45 F CB 1.355 40.335 39.000 -0.033 0.000 1.192 45 F HN 0.457 nan 8.300 nan 0.000 0.476 46 D N 1.725 122.276 120.400 0.251 0.000 2.249 46 D HA 0.307 4.947 4.640 0.001 0.000 0.246 46 D C 0.144 176.601 176.300 0.262 0.000 1.114 46 D CA 0.044 54.159 54.000 0.191 0.000 0.854 46 D CB 1.119 42.000 40.800 0.135 0.000 1.132 46 D HN 0.499 nan 8.370 nan 0.000 0.461 47 L N 2.568 123.917 121.223 0.210 0.000 2.693 47 L HA 0.104 4.444 4.340 0.001 0.000 0.235 47 L C 0.891 177.823 176.870 0.104 0.000 1.127 47 L CA -0.065 54.873 54.840 0.163 0.000 0.914 47 L CB 0.077 42.156 42.059 0.033 0.000 1.193 47 L HN 0.430 nan 8.230 nan 0.000 0.502 48 T N -1.976 112.668 114.554 0.151 0.000 2.930 48 T HA 0.389 4.740 4.350 0.001 0.000 0.306 48 T C 1.244 176.052 174.700 0.180 0.000 1.045 48 T CA 0.414 62.583 62.100 0.116 0.000 1.134 48 T CB 1.487 70.411 68.868 0.093 0.000 0.961 48 T HN 0.396 nan 8.240 nan 0.000 0.545 49 G N 1.007 109.887 108.800 0.132 0.000 2.157 49 G HA2 0.156 4.116 3.960 0.001 0.000 0.239 49 G HA3 0.156 4.116 3.960 0.001 0.000 0.239 49 G C 0.300 175.345 174.900 0.241 0.000 0.982 49 G CA -0.061 45.144 45.100 0.176 0.000 0.650 49 G HN 1.490 nan 8.290 nan 0.000 0.527 50 G N -0.656 108.185 108.800 0.068 0.000 2.866 50 G HA2 0.632 4.593 3.960 0.001 0.000 0.289 50 G HA3 0.632 4.593 3.960 0.001 0.000 0.289 50 G C 0.018 174.845 174.900 -0.122 0.000 1.396 50 G CA 0.353 45.395 45.100 -0.096 0.000 0.848 50 G HN 0.869 nan 8.290 nan 0.000 0.515 51 N N 0.140 118.826 118.700 -0.022 0.000 2.351 51 N HA 0.079 4.819 4.740 0.001 0.000 0.254 51 N C -0.160 175.362 175.510 0.021 0.000 1.241 51 N CA -0.425 52.622 53.050 -0.005 0.000 0.883 51 N CB 0.608 39.096 38.487 0.002 0.000 1.202 51 N HN 0.322 nan 8.380 nan 0.000 0.512 52 L N 1.381 122.576 121.223 -0.048 0.000 2.530 52 L HA 0.208 4.548 4.340 0.001 0.000 0.273 52 L C -0.293 176.605 176.870 0.047 0.000 1.141 52 L CA 0.651 55.498 54.840 0.012 0.000 0.905 52 L CB 0.099 42.046 42.059 -0.187 0.000 1.202 52 L HN 0.154 nan 8.230 nan 0.000 0.473 53 K N 5.340 125.783 120.400 0.071 0.000 2.267 53 K HA 0.618 4.938 4.320 0.001 0.000 0.246 53 K C -1.405 175.274 176.600 0.130 0.000 0.954 53 K CA -0.543 55.766 56.287 0.037 0.000 0.824 53 K CB 2.401 34.873 32.500 -0.047 0.000 1.167 53 K HN 0.464 nan 8.250 nan 0.000 0.431 54 Y N -0.796 119.465 120.300 -0.065 0.000 2.656 54 Y HA 0.617 5.168 4.550 0.001 0.000 0.334 54 Y C -1.041 174.803 175.900 -0.093 0.000 1.179 54 Y CA -1.452 56.608 58.100 -0.067 0.000 1.050 54 Y CB 0.729 39.153 38.460 -0.061 0.000 1.308 54 Y HN 0.540 nan 8.280 nan 0.000 0.456 55 I N -1.476 119.104 120.570 0.015 0.000 3.457 55 I HA 0.757 4.928 4.170 0.001 0.000 0.307 55 I C -1.033 175.103 176.117 0.030 0.000 1.138 55 I CA -1.584 59.661 61.300 -0.092 0.000 0.974 55 I CB 2.078 40.010 38.000 -0.113 0.000 1.324 55 I HN 0.556 nan 8.210 nan 0.000 0.485 56 E N 1.000 121.177 120.200 -0.038 0.000 2.316 56 E HA 0.487 4.837 4.350 0.001 0.000 0.275 56 E C 0.609 177.244 176.600 0.057 0.000 1.029 56 E CA 1.092 57.487 56.400 -0.007 0.000 0.871 56 E CB 0.887 30.578 29.700 -0.016 0.000 1.022 56 E HN 0.968 nan 8.360 nan 0.000 0.418 57 G N 2.319 111.124 108.800 0.008 0.000 2.213 57 G HA2 -0.261 3.699 3.960 0.001 0.000 0.226 57 G HA3 -0.261 3.699 3.960 0.001 0.000 0.226 57 G C 0.265 175.184 174.900 0.031 0.000 0.992 57 G CA -0.237 44.900 45.100 0.060 0.000 0.632 57 G HN 0.445 nan 8.290 nan 0.000 0.511 58 Q N 0.294 120.107 119.800 0.022 0.000 2.316 58 Q HA 0.695 5.035 4.340 0.001 0.000 0.215 58 Q C -0.172 175.811 176.000 -0.028 0.000 1.020 58 Q CA 0.122 55.934 55.803 0.016 0.000 0.970 58 Q CB 1.184 29.948 28.738 0.044 0.000 1.187 58 Q HN 0.289 nan 8.270 nan 0.000 0.546 59 S N 0.109 115.788 115.700 -0.034 0.000 2.599 59 S HA 0.696 5.166 4.470 0.001 0.000 0.294 59 S C -0.552 174.007 174.600 -0.068 0.000 1.094 59 S CA -0.781 57.382 58.200 -0.062 0.000 0.931 59 S CB 1.077 64.238 63.200 -0.065 0.000 1.093 59 S HN 0.538 nan 8.310 nan 0.000 0.488 60 I N -1.382 119.143 120.570 -0.074 0.000 2.957 60 I HA 0.961 5.131 4.170 0.001 0.000 0.310 60 I C 0.114 176.218 176.117 -0.022 0.000 1.063 60 I CA -1.184 60.077 61.300 -0.064 0.000 1.033 60 I CB 1.651 39.575 38.000 -0.126 0.000 1.230 60 I HN 0.666 nan 8.210 nan 0.000 0.447 61 G N 3.794 112.585 108.800 -0.015 0.000 2.389 61 G HA2 0.667 4.627 3.960 0.001 0.000 0.328 61 G HA3 0.667 4.627 3.960 0.001 0.000 0.328 61 G C -0.749 174.167 174.900 0.026 0.000 1.133 61 G CA -0.562 44.546 45.100 0.013 0.000 0.891 61 G HN 0.429 nan 8.290 nan 0.000 0.485 62 I N 1.710 122.340 120.570 0.099 0.000 2.465 62 I HA 0.333 4.504 4.170 0.001 0.000 0.291 62 I C -0.242 175.924 176.117 0.082 0.000 1.014 62 I CA -0.809 60.538 61.300 0.077 0.000 1.093 62 I CB 1.811 39.888 38.000 0.128 0.000 1.267 62 I HN 0.320 nan 8.210 nan 0.000 0.431 63 I N 8.076 128.664 120.570 0.030 0.000 2.291 63 I HA 0.235 4.406 4.170 0.001 0.000 0.290 63 I C -1.988 174.091 176.117 -0.064 0.000 1.050 63 I CA -1.618 59.678 61.300 -0.007 0.000 1.245 63 I CB 1.163 39.147 38.000 -0.027 0.000 1.405 63 I HN 0.253 nan 8.210 nan 0.000 0.478 64 P HA 0.266 nan 4.420 nan 0.000 0.274 64 P C -2.599 174.478 177.300 -0.371 0.000 1.231 64 P CA -1.401 61.468 63.100 -0.385 0.000 0.790 64 P CB 0.198 31.773 31.700 -0.208 0.000 0.951 65 P HA 0.351 nan 4.420 nan 0.000 0.276 65 P C 0.326 177.511 177.300 -0.191 0.000 1.252 65 P CA 0.527 63.452 63.100 -0.292 0.000 0.802 65 P CB 0.417 31.945 31.700 -0.287 0.000 1.035 66 G N -0.805 107.927 108.800 -0.115 0.000 2.549 66 G HA2 0.143 4.104 3.960 0.001 0.000 0.404 66 G HA3 0.143 4.104 3.960 0.001 0.000 0.404 66 G C -0.850 174.019 174.900 -0.052 0.000 1.292 66 G CA -0.303 44.753 45.100 -0.072 0.000 0.935 66 G HN 0.763 nan 8.290 nan 0.000 0.512 67 V N -2.029 117.865 119.914 -0.033 0.000 3.001 67 V HA 0.869 4.989 4.120 0.001 0.000 0.314 67 V C 0.355 176.442 176.094 -0.011 0.000 1.099 67 V CA 0.067 62.355 62.300 -0.021 0.000 0.989 67 V CB 1.686 33.500 31.823 -0.016 0.000 1.040 67 V HN 1.430 nan 8.190 nan 0.000 0.434 68 D N 2.049 122.446 120.400 -0.005 0.000 2.376 68 D HA 0.169 4.810 4.640 0.001 0.000 0.268 68 D C 1.086 177.390 176.300 0.006 0.000 1.252 68 D CA 0.021 54.024 54.000 0.005 0.000 1.041 68 D CB 0.344 41.149 40.800 0.008 0.000 1.109 68 D HN 0.788 nan 8.370 nan 0.000 0.552 69 K N -1.154 119.253 120.400 0.011 0.000 2.365 69 K HA -0.027 4.293 4.320 0.001 0.000 0.199 69 K C 0.684 177.288 176.600 0.007 0.000 1.045 69 K CA 0.670 56.964 56.287 0.010 0.000 0.962 69 K CB -0.278 32.231 32.500 0.015 0.000 0.759 69 K HN 0.176 nan 8.250 nan 0.000 0.469 70 N N 0.557 119.261 118.700 0.006 0.000 2.280 70 N HA 0.030 4.771 4.740 0.001 0.000 0.192 70 N C 0.656 176.167 175.510 0.001 0.000 1.109 70 N CA 0.920 53.972 53.050 0.004 0.000 0.855 70 N CB 1.158 39.648 38.487 0.004 0.000 0.974 70 N HN 0.557 nan 8.380 nan 0.000 0.482 71 G N 1.054 109.854 108.800 -0.000 0.000 2.157 71 G HA2 -0.233 3.728 3.960 0.001 0.000 0.248 71 G HA3 -0.233 3.728 3.960 0.001 0.000 0.248 71 G C -0.025 174.872 174.900 -0.005 0.000 0.979 71 G CA -0.085 45.013 45.100 -0.003 0.000 0.650 71 G HN 0.158 nan 8.290 nan 0.000 0.529 72 K N 0.847 121.244 120.400 -0.005 0.000 2.174 72 K HA 0.418 4.739 4.320 0.001 0.000 0.275 72 K C -2.495 174.098 176.600 -0.011 0.000 1.015 72 K CA -1.942 54.342 56.287 -0.006 0.000 0.933 72 K CB 1.101 33.599 32.500 -0.004 0.000 1.025 72 K HN 0.017 nan 8.250 nan 0.000 0.463 73 P HA -0.072 nan 4.420 nan 0.000 0.265 73 P C -0.353 176.934 177.300 -0.021 0.000 1.187 73 P CA 0.385 63.473 63.100 -0.022 0.000 0.766 73 P CB 0.414 32.102 31.700 -0.021 0.000 0.820 74 E N 2.936 123.117 120.200 -0.030 0.000 2.344 74 E HA 0.023 4.374 4.350 0.001 0.000 0.270 74 E C 0.268 176.855 176.600 -0.023 0.000 1.021 74 E CA 0.227 56.611 56.400 -0.026 0.000 0.887 74 E CB 0.502 30.176 29.700 -0.042 0.000 0.997 74 E HN 0.455 nan 8.360 nan 0.000 0.429 75 Q N 0.895 120.689 119.800 -0.011 0.000 2.308 75 Q HA 0.352 4.692 4.340 0.001 0.000 0.207 75 Q C 0.238 176.236 176.000 -0.003 0.000 1.035 75 Q CA -0.721 55.077 55.803 -0.008 0.000 1.008 75 Q CB 0.380 29.114 28.738 -0.006 0.000 1.168 75 Q HN 0.429 nan 8.270 nan 0.000 0.565 76 L N -1.423 119.799 121.223 -0.001 0.000 2.452 76 L HA 0.505 4.846 4.340 0.001 0.000 0.267 76 L C -0.525 176.344 176.870 -0.002 0.000 1.188 76 L CA -0.428 54.417 54.840 0.009 0.000 0.821 76 L CB 0.498 42.559 42.059 0.003 0.000 1.102 76 L HN 0.284 nan 8.230 nan 0.000 0.470 77 R N 2.549 123.062 120.500 0.021 0.000 2.637 77 R HA 0.675 5.016 4.340 0.001 0.000 0.291 77 R C -0.932 175.240 176.300 -0.214 0.000 0.963 77 R CA -0.577 55.468 56.100 -0.091 0.000 0.901 77 R CB 1.667 31.943 30.300 -0.041 0.000 1.160 77 R HN 0.675 nan 8.270 nan 0.000 0.457 78 L N 3.294 124.288 121.223 -0.382 0.000 2.350 78 L HA 0.427 4.767 4.340 0.001 0.000 0.275 78 L C -0.811 175.597 176.870 -0.770 0.000 1.099 78 L CA -0.315 54.298 54.840 -0.379 0.000 0.808 78 L CB 0.532 42.433 42.059 -0.264 0.000 1.149 78 L HN 0.534 nan 8.230 nan 0.000 0.442 79 Y N 0.262 120.473 120.300 -0.147 0.000 2.421 79 Y HA 0.216 4.767 4.550 0.001 0.000 0.339 79 Y C 0.308 176.118 175.900 -0.148 0.000 0.996 79 Y CA -0.720 57.283 58.100 -0.162 0.000 1.046 79 Y CB 2.080 40.471 38.460 -0.114 0.000 1.226 79 Y HN 0.450 nan 8.280 nan 0.000 0.445 80 S N 3.729 119.399 115.700 -0.051 0.000 2.552 80 S HA 0.198 4.668 4.470 0.001 0.000 0.289 80 S C 0.198 174.761 174.600 -0.062 0.000 1.304 80 S CA -0.289 57.879 58.200 -0.053 0.000 1.063 80 S CB -0.052 63.127 63.200 -0.035 0.000 0.848 80 S HN 0.422 nan 8.310 nan 0.000 0.499 81 I N 2.470 122.971 120.570 -0.114 0.000 2.618 81 I HA 0.059 4.229 4.170 0.001 0.000 0.284 81 I C 1.106 177.118 176.117 -0.176 0.000 1.146 81 I CA -0.056 61.139 61.300 -0.175 0.000 1.425 81 I CB 0.694 38.548 38.000 -0.244 0.000 1.383 81 I HN 0.798 nan 8.210 nan 0.000 0.562 82 A N 4.728 127.443 122.820 -0.175 0.000 2.348 82 A HA 0.184 4.505 4.320 0.001 0.000 0.224 82 A C 0.753 178.183 177.584 -0.257 0.000 1.227 82 A CA 0.019 51.925 52.037 -0.219 0.000 0.885 82 A CB -0.063 18.854 19.000 -0.139 0.000 0.933 82 A HN 0.699 nan 8.150 nan 0.000 0.506 83 S N -0.299 115.314 115.700 -0.145 0.000 2.621 83 S HA 0.574 5.045 4.470 0.001 0.000 0.302 83 S C 0.291 174.909 174.600 0.030 0.000 1.093 83 S CA 0.107 58.270 58.200 -0.061 0.000 1.017 83 S CB 1.024 64.269 63.200 0.075 0.000 1.077 83 S HN 0.575 nan 8.310 nan 0.000 0.517 84 T N -1.123 113.439 114.554 0.015 0.000 2.726 84 T HA 0.198 4.548 4.350 0.001 0.000 0.294 84 T C 1.481 176.152 174.700 -0.048 0.000 1.013 84 T CA -0.349 61.745 62.100 -0.011 0.000 0.996 84 T CB 0.174 69.043 68.868 0.002 0.000 1.016 84 T HN 0.892 nan 8.240 nan 0.000 0.529 85 R N 0.115 120.402 120.500 -0.355 0.000 2.200 85 R HA -0.153 4.187 4.340 0.001 0.000 0.234 85 R C 1.452 177.387 176.300 -0.609 0.000 1.127 85 R CA 1.564 57.182 56.100 -0.803 0.000 0.989 85 R CB -0.747 29.111 30.300 -0.736 0.000 0.869 85 R HN 0.726 nan 8.270 nan 0.000 0.459 86 H N 0.408 119.381 119.070 -0.161 0.000 2.551 86 H HA 0.243 4.800 4.556 0.001 0.000 0.266 86 H C 1.081 176.419 175.328 0.017 0.000 0.964 86 H CA 0.836 56.842 56.048 -0.069 0.000 1.180 86 H CB 0.368 30.113 29.762 -0.028 0.000 1.408 86 H HN 0.517 nan 8.280 nan 0.000 0.563 87 G N 1.124 110.031 108.800 0.177 0.000 2.781 87 G HA2 -0.236 3.725 3.960 0.001 0.000 0.683 87 G HA3 -0.236 3.725 3.960 0.001 0.000 0.683 87 G C 0.132 175.139 174.900 0.179 0.000 1.390 87 G CA -0.081 45.137 45.100 0.196 0.000 0.850 87 G HN 0.205 nan 8.290 nan 0.000 0.557 88 D N -0.029 120.473 120.400 0.171 0.000 2.263 88 D HA -0.020 4.621 4.640 0.001 0.000 0.208 88 D C 1.670 178.064 176.300 0.156 0.000 0.971 88 D CA 1.493 55.605 54.000 0.187 0.000 0.867 88 D CB 0.082 41.002 40.800 0.200 0.000 0.929 88 D HN 0.513 nan 8.370 nan 0.000 0.492 89 D N -0.138 120.336 120.400 0.123 0.000 2.349 89 D HA 0.017 4.657 4.640 0.001 0.000 0.214 89 D C 0.508 176.848 176.300 0.067 0.000 1.063 89 D CA 0.020 54.072 54.000 0.086 0.000 0.847 89 D CB 1.364 42.206 40.800 0.071 0.000 0.933 89 D HN -0.127 nan 8.370 nan 0.000 0.513 90 V N 2.463 122.430 119.914 0.089 0.000 5.616 90 V HA -0.259 3.861 4.120 0.001 0.000 0.301 90 V C 0.465 176.559 176.094 -0.000 0.000 0.564 90 V CA 1.456 63.784 62.300 0.047 0.000 0.653 90 V CB -1.861 29.954 31.823 -0.013 0.000 0.372 90 V HN 0.358 nan 8.190 nan 0.000 1.029 91 D N -1.867 118.561 120.400 0.046 0.000 2.500 91 D HA 0.156 4.796 4.640 0.001 0.000 0.217 91 D C 0.459 176.790 176.300 0.052 0.000 1.159 91 D CA 0.357 54.376 54.000 0.031 0.000 0.828 91 D CB 0.166 40.987 40.800 0.036 0.000 1.039 91 D HN 0.531 nan 8.370 nan 0.000 0.512 92 D N 0.561 121.016 120.400 0.091 0.000 2.870 92 D HA -0.174 4.466 4.640 0.001 0.000 0.228 92 D C 0.476 176.816 176.300 0.066 0.000 1.147 92 D CA 0.672 54.722 54.000 0.084 0.000 0.757 92 D CB -0.897 39.949 40.800 0.077 0.000 1.091 92 D HN 0.469 nan 8.370 nan 0.000 0.429 93 K N -0.700 119.751 120.400 0.084 0.000 2.440 93 K HA 0.080 4.401 4.320 0.001 0.000 0.207 93 K C 0.868 177.537 176.600 0.114 0.000 1.112 93 K CA 0.518 56.855 56.287 0.083 0.000 1.036 93 K CB 1.302 33.844 32.500 0.071 0.000 0.935 93 K HN 0.333 nan 8.250 nan 0.000 0.564 94 T N -2.000 112.641 114.554 0.144 0.000 2.838 94 T HA 0.673 5.024 4.350 0.001 0.000 0.292 94 T C -1.000 173.830 174.700 0.216 0.000 1.113 94 T CA -0.800 61.399 62.100 0.165 0.000 1.008 94 T CB 1.957 70.905 68.868 0.133 0.000 1.259 94 T HN 0.051 nan 8.240 nan 0.000 0.520 95 I N 0.277 120.949 120.570 0.171 0.000 2.752 95 I HA 0.637 4.808 4.170 0.001 0.000 0.295 95 I C -1.306 174.857 176.117 0.075 0.000 1.219 95 I CA -0.461 60.879 61.300 0.068 0.000 1.030 95 I CB 2.247 40.152 38.000 -0.158 0.000 1.259 95 I HN 0.850 nan 8.210 nan 0.000 0.423 96 S N 6.466 122.148 115.700 -0.031 0.000 2.566 96 S HA 0.747 5.217 4.470 0.001 0.000 0.298 96 S C -0.920 173.581 174.600 -0.164 0.000 1.083 96 S CA -0.647 57.470 58.200 -0.139 0.000 0.978 96 S CB 1.959 65.017 63.200 -0.237 0.000 1.073 96 S HN 0.427 nan 8.310 nan 0.000 0.491 97 L N 0.950 122.046 121.223 -0.212 0.000 2.354 97 L HA 0.637 4.978 4.340 0.001 0.000 0.264 97 L C -0.875 175.891 176.870 -0.174 0.000 1.008 97 L CA -0.792 53.968 54.840 -0.132 0.000 0.819 97 L CB 1.962 43.997 42.059 -0.040 0.000 1.339 97 L HN 0.706 nan 8.230 nan 0.000 0.420 98 C N 3.049 122.330 119.300 -0.032 0.000 2.294 98 C HA 0.700 5.161 4.460 0.001 0.000 0.319 98 C C -0.408 174.620 174.990 0.062 0.000 1.164 98 C CA -0.334 58.722 59.018 0.064 0.000 1.497 98 C CB -0.075 27.776 27.740 0.184 0.000 2.061 98 C HN 0.489 nan 8.230 nan 0.000 0.438 99 V N 7.260 127.171 119.914 -0.005 0.000 2.378 99 V HA 0.513 4.634 4.120 0.001 0.000 0.288 99 V C 0.196 176.302 176.094 0.020 0.000 1.016 99 V CA -0.504 61.789 62.300 -0.011 0.000 0.840 99 V CB 1.344 33.047 31.823 -0.199 0.000 0.994 99 V HN 0.818 nan 8.190 nan 0.000 0.431 100 R N 3.416 123.971 120.500 0.092 0.000 2.357 100 R HA 0.370 4.710 4.340 0.001 0.000 0.296 100 R C 0.054 176.403 176.300 0.081 0.000 1.052 100 R CA -0.484 55.666 56.100 0.083 0.000 0.988 100 R CB 1.035 31.409 30.300 0.123 0.000 1.025 100 R HN 0.840 nan 8.270 nan 0.000 0.469 101 Q N 4.029 123.858 119.800 0.049 0.000 2.297 101 Q HA 0.110 4.451 4.340 0.001 0.000 0.267 101 Q C -1.099 174.979 176.000 0.130 0.000 1.006 101 Q CA -0.423 55.422 55.803 0.070 0.000 0.896 101 Q CB 0.926 29.685 28.738 0.035 0.000 1.186 101 Q HN 0.480 nan 8.270 nan 0.000 0.392 102 L N 4.702 126.024 121.223 0.165 0.000 2.292 102 L HA 0.393 4.734 4.340 0.001 0.000 0.284 102 L C -1.155 175.839 176.870 0.207 0.000 1.065 102 L CA 0.396 55.349 54.840 0.188 0.000 0.806 102 L CB 1.014 43.192 42.059 0.199 0.000 1.175 102 L HN 0.847 nan 8.230 nan 0.000 0.431 103 E N 3.744 124.050 120.200 0.177 0.000 2.375 103 E HA 0.571 4.921 4.350 0.001 0.000 0.280 103 E C -1.543 175.118 176.600 0.101 0.000 0.972 103 E CA -0.764 55.647 56.400 0.019 0.000 0.782 103 E CB 1.298 30.927 29.700 -0.119 0.000 1.229 103 E HN 0.544 nan 8.360 nan 0.000 0.439 104 Y N -0.119 120.081 120.300 -0.165 0.000 3.080 104 Y HA 0.536 5.087 4.550 0.000 0.000 0.254 104 Y C -0.927 174.872 175.900 -0.169 0.000 2.152 104 Y CA -1.188 56.840 58.100 -0.120 0.000 1.006 104 Y CB 0.170 38.591 38.460 -0.066 0.000 2.289 104 Y HN 0.655 nan 8.280 nan 0.000 0.403 105 K N 0.127 120.627 120.400 0.168 0.000 2.210 105 K HA 0.403 4.724 4.320 0.001 0.000 0.236 105 K C -0.034 176.525 176.600 -0.068 0.000 1.016 105 K CA -0.545 55.772 56.287 0.050 0.000 0.913 105 K CB 1.412 34.011 32.500 0.165 0.000 1.141 105 K HN 0.755 nan 8.250 nan 0.000 0.462 106 H N -0.273 118.809 119.070 0.021 0.000 2.448 106 H HA 0.022 4.578 4.556 0.001 0.000 0.292 106 H C -1.033 174.311 175.328 0.026 0.000 1.035 106 H CA 0.583 56.634 56.048 0.005 0.000 1.349 106 H CB -0.682 29.080 29.762 -0.000 0.000 1.425 106 H HN 0.525 nan 8.280 nan 0.000 0.539 107 P HA 0.032 nan 4.420 nan 0.000 0.286 107 P C -0.129 177.235 177.300 0.107 0.000 1.577 107 P CA 0.798 63.963 63.100 0.108 0.000 0.805 107 P CB -0.177 31.574 31.700 0.086 0.000 1.706 108 E N -0.476 119.794 120.200 0.117 0.000 4.071 108 E HA 0.119 4.470 4.350 0.001 0.000 0.230 108 E C -0.823 175.819 176.600 0.071 0.000 1.138 108 E CA -0.359 56.123 56.400 0.137 0.000 1.388 108 E CB 0.302 30.195 29.700 0.322 0.000 1.220 108 E HN -0.078 nan 8.360 nan 0.000 0.404 109 S N 0.005 115.733 115.700 0.047 0.000 3.393 109 S HA -0.028 4.442 4.470 0.001 0.000 0.655 109 S C 0.487 175.078 174.600 -0.015 0.000 0.634 109 S CA 1.164 59.377 58.200 0.022 0.000 1.428 109 S CB -0.799 62.414 63.200 0.023 0.000 0.998 109 S HN 1.004 nan 8.310 nan 0.000 0.915 110 G N 3.112 111.915 108.800 0.006 0.000 2.594 110 G HA2 -0.130 3.830 3.960 0.001 0.000 0.217 110 G HA3 -0.130 3.830 3.960 0.001 0.000 0.217 110 G C -0.023 174.874 174.900 -0.005 0.000 1.163 110 G CA 1.083 46.177 45.100 -0.010 0.000 1.074 110 G HN 0.833 nan 8.290 nan 0.000 0.589 111 E N -1.207 118.918 120.200 -0.125 0.000 2.831 111 E HA 0.466 4.817 4.350 0.001 0.000 0.254 111 E C 0.441 176.694 176.600 -0.579 0.000 1.015 111 E CA 0.681 56.899 56.400 -0.304 0.000 1.016 111 E CB 0.585 30.235 29.700 -0.083 0.000 2.665 111 E HN 0.541 nan 8.360 nan 0.000 0.583 112 T N 1.594 115.891 114.554 -0.428 0.000 2.771 112 T HA 0.478 4.829 4.350 0.001 0.000 0.281 112 T C -0.876 173.424 174.700 -0.665 0.000 0.982 112 T CA -0.607 61.153 62.100 -0.568 0.000 0.978 112 T CB 1.483 70.025 68.868 -0.543 0.000 0.930 112 T HN 0.055 nan 8.240 nan 0.000 0.447 113 V N 4.240 123.662 119.914 -0.821 0.000 2.439 113 V HA 0.377 4.498 4.120 0.001 0.000 0.282 113 V C -0.869 174.770 176.094 -0.759 0.000 1.039 113 V CA -0.819 61.015 62.300 -0.776 0.000 0.913 113 V CB 0.378 31.546 31.823 -1.092 0.000 0.983 113 V HN 0.751 nan 8.190 nan 0.000 0.460 114 Y N 1.919 122.119 120.300 -0.167 0.000 2.331 114 Y HA 0.604 5.155 4.550 0.001 0.000 0.338 114 Y C 1.010 176.929 175.900 0.031 0.000 0.992 114 Y CA -0.519 57.557 58.100 -0.039 0.000 1.121 114 Y CB 1.517 39.979 38.460 0.004 0.000 1.184 114 Y HN 0.775 nan 8.280 nan 0.000 0.469 115 G N 1.867 110.808 108.800 0.234 0.000 2.340 115 G HA2 0.234 4.194 3.960 0.001 0.000 0.245 115 G HA3 0.234 4.194 3.960 0.001 0.000 0.245 115 G C 0.764 175.781 174.900 0.195 0.000 1.294 115 G CA -0.403 44.826 45.100 0.215 0.000 0.896 115 G HN 0.648 nan 8.290 nan 0.000 0.522 116 V N 2.392 122.401 119.914 0.159 0.000 2.237 116 V HA -0.231 3.889 4.120 0.001 0.000 0.245 116 V C 2.895 179.090 176.094 0.168 0.000 1.046 116 V CA 2.153 64.534 62.300 0.134 0.000 1.007 116 V CB -0.867 31.006 31.823 0.083 0.000 0.638 116 V HN 0.872 nan 8.190 nan 0.000 0.445 117 C N 0.662 120.072 119.300 0.183 0.000 2.450 117 C HA -0.054 4.407 4.460 0.001 0.000 0.279 117 C C 3.295 178.432 174.990 0.246 0.000 1.335 117 C CA 1.121 60.293 59.018 0.257 0.000 1.749 117 C CB -1.057 26.848 27.740 0.275 0.000 1.963 117 C HN 0.782 nan 8.230 nan 0.000 0.501 118 S N -0.858 114.964 115.700 0.204 0.000 2.414 118 S HA -0.107 4.364 4.470 0.001 0.000 0.227 118 S C 1.629 176.253 174.600 0.039 0.000 1.022 118 S CA 1.831 60.102 58.200 0.119 0.000 0.958 118 S CB -0.853 62.448 63.200 0.168 0.000 0.797 118 S HN 0.612 nan 8.310 nan 0.000 0.493 119 T N 1.262 115.877 114.554 0.102 0.000 2.777 119 T HA -0.033 4.317 4.350 0.001 0.000 0.266 119 T C 1.441 176.189 174.700 0.080 0.000 1.040 119 T CA 1.416 63.559 62.100 0.071 0.000 1.141 119 T CB -0.614 68.346 68.868 0.154 0.000 0.868 119 T HN 0.574 nan 8.240 nan 0.000 0.444 120 Y N 1.768 122.077 120.300 0.016 0.000 2.165 120 Y HA -0.084 4.466 4.550 0.001 0.000 0.286 120 Y C 1.876 177.760 175.900 -0.027 0.000 1.155 120 Y CA 1.131 59.239 58.100 0.012 0.000 1.164 120 Y CB -0.594 37.877 38.460 0.017 0.000 0.978 120 Y HN 0.144 nan 8.280 nan 0.000 0.513 121 L N -0.490 120.565 121.223 -0.280 0.000 2.131 121 L HA -0.111 4.230 4.340 0.001 0.000 0.206 121 L C 2.437 179.102 176.870 -0.343 0.000 1.087 121 L CA 1.564 56.148 54.840 -0.427 0.000 0.767 121 L CB -0.709 41.154 42.059 -0.325 0.000 0.917 121 L HN 0.365 nan 8.230 nan 0.000 0.441 122 T N -4.961 109.402 114.554 -0.319 0.000 3.085 122 T HA -0.131 4.220 4.350 0.001 0.000 0.263 122 T C 1.069 175.510 174.700 -0.431 0.000 1.127 122 T CA 0.841 62.717 62.100 -0.373 0.000 1.103 122 T CB -0.372 68.246 68.868 -0.417 0.000 0.921 122 T HN 0.430 nan 8.240 nan 0.000 0.510 123 H N -0.509 118.480 119.070 -0.134 0.000 2.581 123 H HA 0.510 5.067 4.556 0.001 0.000 0.275 123 H C 0.048 175.292 175.328 -0.139 0.000 1.126 123 H CA -0.724 55.255 56.048 -0.114 0.000 1.097 123 H CB 0.463 30.174 29.762 -0.084 0.000 1.626 123 H HN 0.321 nan 8.280 nan 0.000 0.565 124 I N 2.022 122.507 120.570 -0.143 0.000 2.474 124 I HA 0.036 4.206 4.170 0.001 0.000 0.287 124 I C -0.109 175.929 176.117 -0.132 0.000 1.048 124 I CA -0.457 60.730 61.300 -0.188 0.000 1.383 124 I CB 0.668 38.443 38.000 -0.375 0.000 1.412 124 I HN 0.159 nan 8.210 nan 0.000 0.531 125 E N 7.994 128.141 120.200 -0.089 0.000 2.266 125 E HA 0.325 4.675 4.350 0.001 0.000 0.277 125 E C -2.300 174.252 176.600 -0.081 0.000 1.018 125 E CA -1.807 54.552 56.400 -0.068 0.000 0.840 125 E CB 0.767 30.444 29.700 -0.038 0.000 1.082 125 E HN 0.367 nan 8.360 nan 0.000 0.395 126 P HA -0.037 nan 4.420 nan 0.000 0.264 126 P C 0.696 177.970 177.300 -0.044 0.000 1.183 126 P CA 1.125 64.182 63.100 -0.071 0.000 0.763 126 P CB 0.375 32.041 31.700 -0.058 0.000 0.807 127 G N 1.530 110.310 108.800 -0.034 0.000 2.234 127 G HA2 -0.221 3.739 3.960 0.001 0.000 0.235 127 G HA3 -0.221 3.739 3.960 0.001 0.000 0.235 127 G C 0.358 175.252 174.900 -0.010 0.000 0.997 127 G CA -0.112 44.978 45.100 -0.017 0.000 0.623 127 G HN 0.575 nan 8.290 nan 0.000 0.514 128 S N 1.336 117.028 115.700 -0.013 0.000 2.564 128 S HA 0.453 4.924 4.470 0.001 0.000 0.278 128 S C 0.240 174.855 174.600 0.025 0.000 1.333 128 S CA -0.206 57.998 58.200 0.007 0.000 1.048 128 S CB 1.289 64.491 63.200 0.003 0.000 0.900 128 S HN 0.463 nan 8.310 nan 0.000 0.505 129 E N 1.322 121.535 120.200 0.022 0.000 2.283 129 E HA 0.433 4.784 4.350 0.001 0.000 0.278 129 E C -0.967 175.652 176.600 0.032 0.000 1.027 129 E CA -0.477 55.920 56.400 -0.003 0.000 0.843 129 E CB 1.072 30.746 29.700 -0.043 0.000 1.062 129 E HN 0.246 nan 8.360 nan 0.000 0.401 130 V N 3.074 122.982 119.914 -0.009 0.000 2.709 130 V HA 0.235 4.355 4.120 0.001 0.000 0.308 130 V C -0.480 175.535 176.094 -0.131 0.000 1.062 130 V CA -1.067 61.239 62.300 0.010 0.000 0.901 130 V CB 1.951 33.802 31.823 0.047 0.000 1.003 130 V HN 0.579 nan 8.190 nan 0.000 0.425 131 K N 4.539 124.888 120.400 -0.085 0.000 2.285 131 K HA 0.630 4.950 4.320 0.001 0.000 0.286 131 K C -0.983 175.541 176.600 -0.127 0.000 1.072 131 K CA 0.039 56.252 56.287 -0.123 0.000 0.913 131 K CB 0.836 33.294 32.500 -0.071 0.000 1.067 131 K HN 0.502 nan 8.250 nan 0.000 0.479 132 I N 2.614 123.091 120.570 -0.155 0.000 2.465 132 I HA 0.216 4.386 4.170 0.001 0.000 0.291 132 I C 0.135 176.230 176.117 -0.037 0.000 1.014 132 I CA -0.657 60.563 61.300 -0.134 0.000 1.093 132 I CB 2.180 40.076 38.000 -0.174 0.000 1.267 132 I HN 0.646 nan 8.210 nan 0.000 0.431 133 T N 1.602 116.155 114.554 -0.001 0.000 2.924 133 T HA 0.956 5.307 4.350 0.001 0.000 0.291 133 T C 0.019 174.757 174.700 0.064 0.000 1.045 133 T CA -0.207 61.939 62.100 0.077 0.000 1.015 133 T CB 2.258 71.163 68.868 0.062 0.000 1.103 133 T HN 1.135 nan 8.240 nan 0.000 0.496 134 G N 1.198 110.063 108.800 0.108 0.000 2.297 134 G HA2 0.194 4.154 3.960 0.001 0.000 0.209 134 G HA3 0.194 4.154 3.960 0.001 0.000 0.209 134 G C -3.209 171.746 174.900 0.092 0.000 1.267 134 G CA -0.412 44.728 45.100 0.066 0.000 1.127 134 G HN 0.835 nan 8.290 nan 0.000 0.498 135 P HA 0.528 nan 4.420 nan 0.000 0.276 135 P C -0.088 177.226 177.300 0.024 0.000 1.252 135 P CA 0.236 63.355 63.100 0.032 0.000 0.802 135 P CB 1.562 33.299 31.700 0.061 0.000 1.035 136 V N -3.770 116.149 119.914 0.009 0.000 2.876 136 V HA 0.970 5.090 4.120 0.001 0.000 0.312 136 V C -0.294 175.808 176.094 0.014 0.000 1.085 136 V CA -0.414 61.891 62.300 0.009 0.000 0.945 136 V CB 1.065 32.888 31.823 -0.000 0.000 1.017 136 V HN 1.045 nan 8.190 nan 0.000 0.428 137 G N 2.621 111.434 108.800 0.022 0.000 3.014 137 G HA2 0.043 4.004 3.960 0.001 0.000 0.683 137 G HA3 0.043 4.004 3.960 0.001 0.000 0.683 137 G C -0.678 174.250 174.900 0.046 0.000 1.271 137 G CA -0.201 44.920 45.100 0.035 0.000 0.843 137 G HN 1.034 nan 8.290 nan 0.000 0.612 138 K N 0.412 120.847 120.400 0.059 0.000 2.533 138 K HA 0.184 4.505 4.320 0.001 0.000 0.202 138 K C 1.258 177.922 176.600 0.107 0.000 1.096 138 K CA 0.238 56.566 56.287 0.068 0.000 1.056 138 K CB 1.309 33.840 32.500 0.053 0.000 0.890 138 K HN 0.466 nan 8.250 nan 0.000 0.552 139 E N 0.590 120.865 120.200 0.124 0.000 2.400 139 E HA 0.083 4.434 4.350 0.001 0.000 0.195 139 E C 0.943 177.709 176.600 0.277 0.000 1.012 139 E CA 0.750 57.258 56.400 0.180 0.000 0.875 139 E CB 0.471 30.253 29.700 0.137 0.000 0.859 139 E HN 0.005 nan 8.360 nan 0.000 0.498 140 M N 1.336 121.061 119.600 0.208 0.000 2.785 140 M HA 0.280 4.760 4.480 0.001 0.000 0.374 140 M C -0.729 175.663 176.300 0.153 0.000 1.221 140 M CA -0.120 55.323 55.300 0.239 0.000 0.912 140 M CB 0.357 33.103 32.600 0.244 0.000 1.355 140 M HN 0.021 nan 8.290 nan 0.000 0.513 141 L N 0.936 122.200 121.223 0.069 0.000 2.395 141 L HA 0.382 4.722 4.340 0.001 0.000 0.269 141 L C -0.022 176.750 176.870 -0.162 0.000 1.133 141 L CA -0.793 54.038 54.840 -0.015 0.000 0.812 141 L CB 0.861 42.927 42.059 0.012 0.000 1.125 141 L HN 0.114 nan 8.230 nan 0.000 0.452 142 L N 5.473 126.530 121.223 -0.278 0.000 2.305 142 L HA 0.422 4.763 4.340 0.001 0.000 0.281 142 L C -1.901 174.791 176.870 -0.296 0.000 1.085 142 L CA -1.293 53.280 54.840 -0.445 0.000 0.813 142 L CB 0.530 42.248 42.059 -0.569 0.000 1.157 142 L HN 0.358 nan 8.230 nan 0.000 0.436 143 P HA 0.068 nan 4.420 nan 0.000 0.271 143 P C -0.606 176.632 177.300 -0.104 0.000 1.216 143 P CA -0.158 62.828 63.100 -0.190 0.000 0.776 143 P CB 0.771 32.287 31.700 -0.307 0.000 0.881 144 D N 0.337 120.715 120.400 -0.037 0.000 2.336 144 D HA -0.046 4.594 4.640 0.001 0.000 0.229 144 D C 0.035 176.472 176.300 0.228 0.000 1.061 144 D CA 0.580 54.610 54.000 0.051 0.000 0.875 144 D CB 0.028 40.839 40.800 0.019 0.000 0.904 144 D HN 0.417 nan 8.370 nan 0.000 0.525 145 D N 0.747 121.256 120.400 0.182 0.000 2.344 145 D HA 0.049 4.689 4.640 0.001 0.000 0.253 145 D C -1.751 174.677 176.300 0.214 0.000 1.255 145 D CA -1.902 52.197 54.000 0.166 0.000 0.894 145 D CB 1.537 42.413 40.800 0.127 0.000 1.067 145 D HN -0.053 nan 8.370 nan 0.000 0.492 146 P HA -0.024 nan 4.420 nan 0.000 0.230 146 P C 0.079 177.236 177.300 -0.237 0.000 1.158 146 P CA 0.772 63.797 63.100 -0.125 0.000 0.769 146 P CB 0.282 31.842 31.700 -0.233 0.000 0.807 147 E N -0.888 119.254 120.200 -0.097 0.000 2.501 147 E HA 0.280 4.631 4.350 0.001 0.000 0.201 147 E C 0.414 177.021 176.600 0.011 0.000 1.016 147 E CA -0.452 55.874 56.400 -0.123 0.000 0.920 147 E CB 0.244 29.909 29.700 -0.058 0.000 1.023 147 E HN 0.117 nan 8.360 nan 0.000 0.474 148 A N 1.564 124.471 122.820 0.145 0.000 2.483 148 A HA 0.119 4.440 4.320 0.001 0.000 0.238 148 A C -0.101 177.693 177.584 0.350 0.000 1.070 148 A CA -0.041 52.159 52.037 0.272 0.000 0.770 148 A CB 0.038 19.215 19.000 0.294 0.000 1.008 148 A HN 0.206 nan 8.150 nan 0.000 0.497 149 N N -0.261 118.651 118.700 0.352 0.000 2.498 149 N HA 0.493 5.234 4.740 0.001 0.000 0.287 149 N C -1.281 174.470 175.510 0.403 0.000 1.097 149 N CA -0.484 52.814 53.050 0.413 0.000 0.973 149 N CB 1.691 40.412 38.487 0.389 0.000 1.153 149 N HN 0.323 nan 8.380 nan 0.000 0.472 150 V N 3.232 123.367 119.914 0.368 0.000 2.419 150 V HA 0.338 4.458 4.120 0.001 0.000 0.287 150 V C -0.293 175.961 176.094 0.267 0.000 1.017 150 V CA -0.590 61.889 62.300 0.299 0.000 0.844 150 V CB 0.751 32.653 31.823 0.131 0.000 1.011 150 V HN 0.580 nan 8.190 nan 0.000 0.429 151 I N 5.505 126.239 120.570 0.274 0.000 2.365 151 I HA 0.491 4.662 4.170 0.001 0.000 0.291 151 I C -0.086 176.138 176.117 0.180 0.000 1.004 151 I CA -0.072 61.342 61.300 0.189 0.000 1.311 151 I CB 1.361 39.438 38.000 0.128 0.000 1.401 151 I HN 0.457 nan 8.210 nan 0.000 0.491 152 M N 7.580 127.256 119.600 0.126 0.000 2.142 152 M HA 0.472 4.952 4.480 0.001 0.000 0.299 152 M C -1.199 175.139 176.300 0.063 0.000 0.960 152 M CA -0.303 55.084 55.300 0.145 0.000 0.920 152 M CB 1.899 34.600 32.600 0.169 0.000 1.541 152 M HN 0.369 nan 8.290 nan 0.000 0.429 153 L N 3.363 124.620 121.223 0.058 0.000 2.324 153 L HA 0.857 5.197 4.340 0.001 0.000 0.274 153 L C -0.400 176.523 176.870 0.088 0.000 1.012 153 L CA -0.565 54.302 54.840 0.045 0.000 0.859 153 L CB 1.207 43.270 42.059 0.007 0.000 1.224 153 L HN 0.774 nan 8.230 nan 0.000 0.429 154 A N 1.910 124.818 122.820 0.147 0.000 2.386 154 A HA 0.898 5.219 4.320 0.001 0.000 0.311 154 A C -0.236 177.561 177.584 0.355 0.000 1.068 154 A CA -0.518 51.629 52.037 0.184 0.000 0.743 154 A CB 1.764 20.802 19.000 0.063 0.000 1.258 154 A HN 0.561 nan 8.150 nan 0.000 0.429 155 T N -0.446 114.272 114.554 0.273 0.000 2.861 155 T HA 0.700 5.051 4.350 0.001 0.000 0.287 155 T C 0.837 175.713 174.700 0.293 0.000 1.003 155 T CA 0.299 62.562 62.100 0.271 0.000 0.977 155 T CB 1.181 70.122 68.868 0.121 0.000 0.996 155 T HN 2.568 nan 8.240 nan 0.000 0.448 156 G N 3.091 112.078 108.800 0.312 0.000 2.629 156 G HA2 -0.397 3.564 3.960 0.001 0.000 0.313 156 G HA3 -0.397 3.564 3.960 0.001 0.000 0.313 156 G C 1.129 176.246 174.900 0.363 0.000 1.217 156 G CA 1.426 46.686 45.100 0.265 0.000 0.994 156 G HN 1.917 nan 8.290 nan 0.000 0.549 157 T N -0.649 114.066 114.554 0.269 0.000 3.148 157 T HA 0.371 4.721 4.350 0.001 0.000 0.253 157 T C 2.197 177.052 174.700 0.258 0.000 1.134 157 T CA 1.302 63.565 62.100 0.271 0.000 1.051 157 T CB 0.058 69.096 68.868 0.283 0.000 0.959 157 T HN 1.622 nan 8.240 nan 0.000 0.525 158 G N 1.312 110.246 108.800 0.224 0.000 2.708 158 G HA2 -0.005 3.956 3.960 0.001 0.000 0.210 158 G HA3 -0.005 3.956 3.960 0.001 0.000 0.210 158 G C 1.159 176.087 174.900 0.047 0.000 1.141 158 G CA 0.112 45.300 45.100 0.147 0.000 0.788 158 G HN 0.534 nan 8.290 nan 0.000 0.531 159 I N 1.196 121.778 120.570 0.019 0.000 2.756 159 I HA 0.055 4.225 4.170 0.001 0.000 0.262 159 I C 2.734 178.732 176.117 -0.199 0.000 1.225 159 I CA 0.709 61.882 61.300 -0.211 0.000 1.472 159 I CB -0.073 37.730 38.000 -0.328 0.000 1.094 159 I HN 0.164 nan 8.210 nan 0.000 0.454 160 A N 1.973 124.737 122.820 -0.093 0.000 1.865 160 A HA -0.091 4.229 4.320 0.001 0.000 0.217 160 A C 0.114 177.495 177.584 -0.339 0.000 1.191 160 A CA 1.999 53.937 52.037 -0.164 0.000 0.623 160 A CB -2.210 16.764 19.000 -0.045 0.000 0.826 160 A HN 0.416 nan 8.150 nan 0.000 0.444 161 P HA -0.141 nan 4.420 nan 0.000 0.219 161 P C 1.386 177.991 177.300 -1.158 0.000 1.150 161 P CA 1.144 63.870 63.100 -0.623 0.000 0.814 161 P CB -0.244 31.227 31.700 -0.382 0.000 0.787 162 M N -0.423 118.740 119.600 -0.727 0.000 2.175 162 M HA -0.070 4.411 4.480 0.001 0.000 0.264 162 M C 2.388 178.373 176.300 -0.525 0.000 1.063 162 M CA 1.335 56.295 55.300 -0.566 0.000 1.119 162 M CB -1.673 30.782 32.600 -0.243 0.000 1.377 162 M HN -0.017 nan 8.290 nan 0.000 0.415 163 R N 0.696 120.826 120.500 -0.616 0.000 2.096 163 R HA -0.133 4.207 4.340 0.001 0.000 0.235 163 R C 2.254 178.094 176.300 -0.766 0.000 1.127 163 R CA 2.084 57.671 56.100 -0.855 0.000 0.968 163 R CB -0.220 29.360 30.300 -1.199 0.000 0.861 163 R HN 0.544 nan 8.270 nan 0.000 0.440 164 T N -1.557 112.599 114.554 -0.662 0.000 2.821 164 T HA -0.132 4.219 4.350 0.001 0.000 0.267 164 T C 1.655 176.207 174.700 -0.247 0.000 1.046 164 T CA 1.015 62.851 62.100 -0.439 0.000 1.139 164 T CB -0.412 68.213 68.868 -0.404 0.000 0.871 164 T HN 0.219 nan 8.240 nan 0.000 0.454 165 Y N 1.648 121.782 120.300 -0.278 0.000 2.133 165 Y HA 0.263 4.813 4.550 0.001 0.000 0.287 165 Y C 2.520 178.273 175.900 -0.245 0.000 1.134 165 Y CA -0.265 57.646 58.100 -0.315 0.000 1.133 165 Y CB -1.172 37.042 38.460 -0.410 0.000 0.987 165 Y HN 0.172 nan 8.280 nan 0.000 0.502 166 L N -1.841 119.397 121.223 0.024 0.000 2.083 166 L HA -0.247 4.094 4.340 0.001 0.000 0.209 166 L C 2.511 179.518 176.870 0.228 0.000 1.083 166 L CA 1.266 56.165 54.840 0.097 0.000 0.752 166 L CB -0.564 41.610 42.059 0.191 0.000 0.899 166 L HN 0.385 nan 8.230 nan 0.000 0.433 167 W N 0.296 121.498 121.300 -0.163 0.000 2.379 167 W HA -0.209 4.451 4.660 0.001 0.000 0.307 167 W C 2.875 179.332 176.519 -0.103 0.000 1.200 167 W CA 0.710 57.989 57.345 -0.110 0.000 1.297 167 W CB -0.151 29.243 29.460 -0.110 0.000 1.140 167 W HN 0.176 nan 8.180 nan 0.000 0.507 168 R N 0.395 120.965 120.500 0.118 0.000 2.081 168 R HA -0.191 4.149 4.340 0.001 0.000 0.235 168 R C 2.172 178.460 176.300 -0.021 0.000 1.131 168 R CA 1.805 57.923 56.100 0.031 0.000 0.960 168 R CB -0.494 29.768 30.300 -0.063 0.000 0.856 168 R HN 0.127 nan 8.270 nan 0.000 0.436 169 M N -0.994 118.467 119.600 -0.232 0.000 2.132 169 M HA -0.066 4.415 4.480 0.001 0.000 0.263 169 M C 0.881 176.699 176.300 -0.804 0.000 1.065 169 M CA 1.607 56.511 55.300 -0.659 0.000 1.122 169 M CB 0.181 31.913 32.600 -1.446 0.000 1.365 169 M HN 0.137 nan 8.290 nan 0.000 0.411 170 F N -1.269 118.543 119.950 -0.229 0.000 2.789 170 F HA 0.258 4.785 4.527 0.001 0.000 0.320 170 F C 0.546 176.237 175.800 -0.183 0.000 1.079 170 F CA -0.550 57.232 58.000 -0.363 0.000 1.205 170 F CB 0.205 38.916 39.000 -0.481 0.000 1.046 170 F HN -0.313 nan 8.300 nan 0.000 0.586 171 K N 1.955 122.326 120.400 -0.048 0.000 2.368 171 K HA 0.015 4.335 4.320 0.001 0.000 0.282 171 K C 0.600 177.199 176.600 -0.001 0.000 1.035 171 K CA 0.148 56.376 56.287 -0.097 0.000 0.973 171 K CB 0.690 33.082 32.500 -0.179 0.000 0.957 171 K HN 0.076 nan 8.250 nan 0.000 0.474 172 D N 2.162 122.569 120.400 0.013 0.000 2.149 172 D HA -0.169 4.471 4.640 0.001 0.000 0.198 172 D C 1.436 177.745 176.300 0.015 0.000 0.990 172 D CA 1.431 55.452 54.000 0.035 0.000 0.839 172 D CB 0.296 41.110 40.800 0.023 0.000 0.948 172 D HN 0.630 nan 8.370 nan 0.000 0.460 173 A N 0.878 123.696 122.820 -0.003 0.000 2.016 173 A HA -0.108 4.212 4.320 0.001 0.000 0.217 173 A C 2.048 179.625 177.584 -0.011 0.000 1.162 173 A CA 0.840 52.870 52.037 -0.010 0.000 0.662 173 A CB -0.047 18.946 19.000 -0.012 0.000 0.812 173 A HN 0.010 nan 8.150 nan 0.000 0.450 174 E N 0.295 120.506 120.200 0.019 0.000 2.072 174 E HA -0.124 4.227 4.350 0.001 0.000 0.190 174 E C 2.172 178.804 176.600 0.054 0.000 0.982 174 E CA 0.748 57.183 56.400 0.058 0.000 0.803 174 E CB -0.322 29.435 29.700 0.096 0.000 0.755 174 E HN 0.567 nan 8.360 nan 0.000 0.453 175 R N 0.470 120.996 120.500 0.042 0.000 2.105 175 R HA -0.075 4.266 4.340 0.001 0.000 0.239 175 R C 2.192 178.511 176.300 0.032 0.000 1.135 175 R CA 1.194 57.320 56.100 0.044 0.000 0.967 175 R CB -0.243 30.085 30.300 0.047 0.000 0.861 175 R HN 0.064 nan 8.270 nan 0.000 0.442 176 A N 0.552 123.381 122.820 0.014 0.000 2.067 176 A HA 0.088 4.408 4.320 0.001 0.000 0.217 176 A C 2.082 179.654 177.584 -0.021 0.000 1.156 176 A CA 1.249 53.285 52.037 -0.002 0.000 0.683 176 A CB -0.070 18.925 19.000 -0.009 0.000 0.808 176 A HN 0.356 nan 8.150 nan 0.000 0.455 177 A N -0.456 122.339 122.820 -0.041 0.000 2.147 177 A HA 0.145 4.466 4.320 0.001 0.000 0.211 177 A C 0.505 178.088 177.584 -0.001 0.000 1.160 177 A CA 0.100 52.075 52.037 -0.103 0.000 0.781 177 A CB 0.060 18.866 19.000 -0.323 0.000 0.842 177 A HN 0.395 nan 8.150 nan 0.000 0.475 178 N N 0.443 119.184 118.700 0.069 0.000 2.976 178 N HA 0.248 4.989 4.740 0.001 0.000 0.255 178 N C -2.551 173.016 175.510 0.094 0.000 1.312 178 N CA -1.182 51.940 53.050 0.120 0.000 0.897 178 N CB 1.103 39.695 38.487 0.175 0.000 1.184 178 N HN 0.063 nan 8.380 nan 0.000 0.497 179 P HA -0.077 nan 4.420 nan 0.000 0.218 179 P C 1.044 178.376 177.300 0.053 0.000 1.149 179 P CA 1.102 64.229 63.100 0.044 0.000 0.817 179 P CB 0.565 32.282 31.700 0.029 0.000 0.785 180 E N -2.059 118.186 120.200 0.075 0.000 2.358 180 E HA -0.093 4.258 4.350 0.001 0.000 0.195 180 E C 0.051 176.736 176.600 0.143 0.000 1.010 180 E CA 0.602 57.053 56.400 0.084 0.000 0.856 180 E CB -0.118 29.627 29.700 0.076 0.000 0.795 180 E HN 0.362 nan 8.360 nan 0.000 0.504 181 Y N 1.975 122.279 120.300 0.005 0.000 2.555 181 Y HA 0.159 4.710 4.550 0.001 0.000 0.326 181 Y C -0.716 175.189 175.900 0.008 0.000 0.984 181 Y CA -0.721 57.382 58.100 0.005 0.000 1.298 181 Y CB 0.570 39.024 38.460 -0.011 0.000 1.094 181 Y HN -0.266 nan 8.280 nan 0.000 0.500 182 Q N 6.868 126.512 119.800 -0.259 0.000 2.508 182 Q HA 0.151 4.491 4.340 0.001 0.000 0.247 182 Q C -0.977 174.807 176.000 -0.361 0.000 1.047 182 Q CA -0.663 55.000 55.803 -0.234 0.000 0.783 182 Q CB 1.213 29.890 28.738 -0.101 0.000 1.172 182 Q HN 0.723 nan 8.270 nan 0.000 0.515 183 F N 3.245 122.788 119.950 -0.679 0.000 2.572 183 F HA -0.020 4.508 4.527 0.001 0.000 0.370 183 F C 1.019 176.647 175.800 -0.288 0.000 1.103 183 F CA 0.699 58.320 58.000 -0.632 0.000 1.286 183 F CB 0.541 39.119 39.000 -0.703 0.000 1.105 183 F HN 0.375 nan 8.300 nan 0.000 0.583 184 K N 3.529 123.395 120.400 -0.891 0.000 2.684 184 K HA 0.375 4.695 4.320 0.001 0.000 0.189 184 K C 0.399 176.617 176.600 -0.637 0.000 1.154 184 K CA -0.160 55.801 56.287 -0.544 0.000 1.109 184 K CB 0.015 32.364 32.500 -0.253 0.000 0.826 184 K HN 0.671 nan 8.250 nan 0.000 0.501 185 G N 0.983 108.976 108.800 -1.345 0.000 2.582 185 G HA2 0.358 4.319 3.960 0.001 0.000 0.232 185 G HA3 0.358 4.319 3.960 0.001 0.000 0.232 185 G C -1.176 173.689 174.900 -0.058 0.000 1.458 185 G CA -0.509 44.222 45.100 -0.615 0.000 1.062 185 G HN 0.193 nan 8.290 nan 0.000 0.566 186 F N 0.851 120.911 119.950 0.183 0.000 2.520 186 F HA 0.619 5.146 4.527 0.001 0.000 0.322 186 F C -0.003 176.119 175.800 0.535 0.000 1.103 186 F CA -1.197 57.014 58.000 0.353 0.000 0.926 186 F CB 2.186 41.311 39.000 0.208 0.000 1.154 186 F HN 0.524 nan 8.300 nan 0.000 0.453 187 S N 4.945 120.514 115.700 -0.219 0.000 2.536 187 S HA 0.644 5.115 4.470 0.001 0.000 0.287 187 S C -1.987 172.440 174.600 -0.287 0.000 1.101 187 S CA -0.609 57.546 58.200 -0.075 0.000 0.950 187 S CB 1.920 65.263 63.200 0.238 0.000 1.056 187 S HN 0.782 nan 8.310 nan 0.000 0.481 188 W N 4.021 125.159 121.300 -0.270 0.000 2.756 188 W HA 0.590 5.250 4.660 0.001 0.000 0.333 188 W C -2.224 174.271 176.519 -0.039 0.000 1.025 188 W CA -1.765 55.430 57.345 -0.250 0.000 1.246 188 W CB 1.464 30.839 29.460 -0.141 0.000 1.358 188 W HN 0.741 nan 8.180 nan 0.000 0.444 189 L N 7.383 128.806 121.223 0.335 0.000 2.272 189 L HA 0.620 4.961 4.340 0.001 0.000 0.289 189 L C -1.156 175.810 176.870 0.161 0.000 1.032 189 L CA -0.483 54.492 54.840 0.226 0.000 0.810 189 L CB 1.382 43.636 42.059 0.325 0.000 1.205 189 L HN 0.086 nan 8.230 nan 0.000 0.422 190 V N 6.262 126.205 119.914 0.047 0.000 2.350 190 V HA 0.385 4.505 4.120 0.001 0.000 0.276 190 V C -0.596 175.659 176.094 0.268 0.000 1.028 190 V CA -0.400 61.956 62.300 0.093 0.000 0.860 190 V CB 0.871 32.657 31.823 -0.063 0.000 0.990 190 V HN 0.605 nan 8.190 nan 0.000 0.453 191 F N 4.059 124.104 119.950 0.159 0.000 2.460 191 F HA 0.804 5.332 4.527 0.001 0.000 0.341 191 F C 0.455 176.389 175.800 0.223 0.000 1.130 191 F CA -1.600 56.528 58.000 0.214 0.000 0.962 191 F CB 1.598 40.787 39.000 0.316 0.000 1.171 191 F HN 0.519 nan 8.300 nan 0.000 0.436 192 G N 5.694 114.614 108.800 0.201 0.000 2.335 192 G HA2 0.584 4.544 3.960 0.001 0.000 0.314 192 G HA3 0.584 4.544 3.960 0.001 0.000 0.314 192 G C -1.418 173.355 174.900 -0.213 0.000 1.129 192 G CA -0.505 44.600 45.100 0.008 0.000 0.912 192 G HN 0.845 nan 8.290 nan 0.000 0.443 193 V N 0.503 120.252 119.914 -0.276 0.000 3.159 193 V HA 0.704 4.824 4.120 0.001 0.000 0.308 193 V C -2.166 173.835 176.094 -0.155 0.000 1.190 193 V CA -2.007 60.126 62.300 -0.278 0.000 1.037 193 V CB 2.279 33.810 31.823 -0.486 0.000 1.060 193 V HN 0.403 nan 8.190 nan 0.000 0.437 194 P HA 0.076 nan 4.420 nan 0.000 0.221 194 P C 0.555 177.800 177.300 -0.093 0.000 1.155 194 P CA 1.592 64.651 63.100 -0.069 0.000 0.812 194 P CB 0.239 31.925 31.700 -0.023 0.000 0.801 195 T N -5.800 108.687 114.554 -0.112 0.000 2.865 195 T HA 0.376 4.727 4.350 0.001 0.000 0.294 195 T C 0.944 175.552 174.700 -0.154 0.000 1.119 195 T CA -0.348 61.687 62.100 -0.110 0.000 1.007 195 T CB 1.081 69.905 68.868 -0.074 0.000 1.225 195 T HN -0.314 nan 8.240 nan 0.000 0.515 196 T N 1.999 116.467 114.554 -0.143 0.000 2.777 196 T HA 0.084 4.435 4.350 0.001 0.000 0.266 196 T C -0.925 173.693 174.700 -0.136 0.000 1.040 196 T CA 1.404 63.400 62.100 -0.174 0.000 1.141 196 T CB -1.068 67.723 68.868 -0.129 0.000 0.868 196 T HN 0.614 nan 8.240 nan 0.000 0.444 197 P HA 0.049 nan 4.420 nan 0.000 0.234 197 P C 0.383 177.639 177.300 -0.075 0.000 1.167 197 P CA 0.885 63.944 63.100 -0.068 0.000 0.763 197 P CB -0.281 31.390 31.700 -0.047 0.000 0.835 198 N N -0.625 118.014 118.700 -0.102 0.000 2.280 198 N HA 0.128 4.868 4.740 0.001 0.000 0.192 198 N C 0.447 175.878 175.510 -0.131 0.000 1.109 198 N CA -0.141 52.847 53.050 -0.102 0.000 0.855 198 N CB -0.226 38.197 38.487 -0.107 0.000 0.974 198 N HN 0.116 nan 8.380 nan 0.000 0.482 199 I N 2.439 122.916 120.570 -0.154 0.000 2.460 199 I HA -0.018 4.153 4.170 0.001 0.000 0.297 199 I C -0.173 176.004 176.117 0.101 0.000 1.139 199 I CA -0.034 61.211 61.300 -0.091 0.000 1.340 199 I CB -0.116 37.775 38.000 -0.181 0.000 1.444 199 I HN -0.014 nan 8.210 nan 0.000 0.557 200 L N 7.900 129.254 121.223 0.218 0.000 2.513 200 L HA -0.008 4.333 4.340 0.001 0.000 0.272 200 L C 0.153 177.076 176.870 0.087 0.000 1.187 200 L CA -0.153 54.675 54.840 -0.019 0.000 0.895 200 L CB -0.436 41.613 42.059 -0.017 0.000 1.147 200 L HN 0.595 nan 8.230 nan 0.000 0.483 201 Y N 0.666 121.074 120.300 0.178 0.000 4.272 201 Y HA -0.323 4.227 4.550 0.001 0.000 0.232 201 Y C 1.665 177.716 175.900 0.253 0.000 1.149 201 Y CA 0.957 59.175 58.100 0.197 0.000 1.961 201 Y CB -1.964 36.612 38.460 0.192 0.000 1.611 201 Y HN 0.642 nan 8.280 nan 0.000 0.682 202 K N 0.704 121.274 120.400 0.284 0.000 2.020 202 K HA -0.285 4.036 4.320 0.001 0.000 0.212 202 K C 1.558 178.315 176.600 0.261 0.000 1.050 202 K CA 2.361 58.816 56.287 0.280 0.000 0.929 202 K CB -0.007 32.580 32.500 0.146 0.000 0.714 202 K HN 0.473 nan 8.250 nan 0.000 0.443 203 E N 0.642 120.958 120.200 0.194 0.000 2.077 203 E HA -0.164 4.187 4.350 0.001 0.000 0.193 203 E C 1.888 178.579 176.600 0.152 0.000 0.989 203 E CA 1.672 58.161 56.400 0.149 0.000 0.800 203 E CB 0.009 29.773 29.700 0.106 0.000 0.746 203 E HN 0.428 nan 8.360 nan 0.000 0.452 204 E N 0.036 120.357 120.200 0.200 0.000 2.152 204 E HA -0.085 4.266 4.350 0.001 0.000 0.192 204 E C 2.061 178.725 176.600 0.108 0.000 0.983 204 E CA 0.511 56.984 56.400 0.122 0.000 0.818 204 E CB -0.037 29.800 29.700 0.229 0.000 0.758 204 E HN 0.230 nan 8.360 nan 0.000 0.467 205 L N 0.817 122.220 121.223 0.300 0.000 2.056 205 L HA -0.159 4.181 4.340 0.001 0.000 0.207 205 L C 2.165 179.225 176.870 0.316 0.000 1.078 205 L CA 1.188 56.234 54.840 0.344 0.000 0.749 205 L CB -0.247 42.102 42.059 0.484 0.000 0.901 205 L HN 0.094 nan 8.230 nan 0.000 0.433 206 E N -0.433 119.927 120.200 0.266 0.000 2.285 206 E HA -0.196 4.155 4.350 0.001 0.000 0.194 206 E C 1.948 178.623 176.600 0.125 0.000 0.997 206 E CA 0.393 56.918 56.400 0.208 0.000 0.845 206 E CB 0.147 29.967 29.700 0.200 0.000 0.782 206 E HN 0.423 nan 8.360 nan 0.000 0.491 207 E N 0.990 121.237 120.200 0.080 0.000 2.072 207 E HA -0.148 4.202 4.350 0.001 0.000 0.190 207 E C 2.049 178.648 176.600 -0.001 0.000 0.982 207 E CA 0.545 56.956 56.400 0.018 0.000 0.803 207 E CB 0.091 29.779 29.700 -0.020 0.000 0.755 207 E HN 0.226 nan 8.360 nan 0.000 0.453 208 I N 1.075 121.629 120.570 -0.027 0.000 2.208 208 I HA -0.291 3.880 4.170 0.001 0.000 0.245 208 I C 2.779 178.921 176.117 0.042 0.000 1.097 208 I CA 1.196 62.443 61.300 -0.088 0.000 1.363 208 I CB -0.312 37.461 38.000 -0.379 0.000 1.051 208 I HN 0.240 nan 8.210 nan 0.000 0.413 209 Q N 0.285 120.223 119.800 0.231 0.000 2.291 209 Q HA -0.200 4.141 4.340 0.001 0.000 0.205 209 Q C 2.118 178.167 176.000 0.081 0.000 0.970 209 Q CA 1.010 56.967 55.803 0.257 0.000 0.876 209 Q CB 0.229 29.077 28.738 0.183 0.000 0.935 209 Q HN 0.502 nan 8.270 nan 0.000 0.455 210 Q N 0.057 119.881 119.800 0.040 0.000 2.163 210 Q HA -0.051 4.289 4.340 0.001 0.000 0.198 210 Q C 1.572 177.528 176.000 -0.073 0.000 0.954 210 Q CA 0.988 56.784 55.803 -0.011 0.000 0.851 210 Q CB 0.152 28.884 28.738 -0.010 0.000 0.928 210 Q HN 0.279 nan 8.270 nan 0.000 0.459 211 K N -0.633 119.693 120.400 -0.123 0.000 2.228 211 K HA -0.049 4.271 4.320 0.001 0.000 0.202 211 K C 0.071 176.341 176.600 -0.551 0.000 1.051 211 K CA 0.708 56.788 56.287 -0.346 0.000 0.960 211 K CB 0.321 32.570 32.500 -0.417 0.000 0.743 211 K HN 0.086 nan 8.250 nan 0.000 0.458 212 Y N 0.111 120.358 120.300 -0.089 0.000 2.470 212 Y HA 0.189 4.740 4.550 0.001 0.000 0.352 212 Y C -2.035 173.849 175.900 -0.026 0.000 0.967 212 Y CA -2.169 55.883 58.100 -0.080 0.000 1.121 212 Y CB 0.997 39.294 38.460 -0.272 0.000 1.149 212 Y HN 0.018 nan 8.280 nan 0.000 0.641 213 P HA -0.079 nan 4.420 nan 0.000 0.230 213 P C 0.258 177.616 177.300 0.096 0.000 1.158 213 P CA 1.356 64.491 63.100 0.058 0.000 0.769 213 P CB 0.614 32.319 31.700 0.008 0.000 0.807 214 D N -0.836 119.651 120.400 0.144 0.000 2.369 214 D HA 0.067 4.707 4.640 0.001 0.000 0.211 214 D C 0.854 177.347 176.300 0.321 0.000 1.077 214 D CA 0.290 54.389 54.000 0.166 0.000 0.842 214 D CB 0.044 40.906 40.800 0.103 0.000 0.947 214 D HN 0.280 nan 8.370 nan 0.000 0.509 215 N N -0.771 118.157 118.700 0.380 0.000 2.193 215 N HA 0.090 4.831 4.740 0.001 0.000 0.210 215 N C -0.635 175.143 175.510 0.447 0.000 1.215 215 N CA -0.171 53.181 53.050 0.504 0.000 0.901 215 N CB 1.245 40.062 38.487 0.551 0.000 1.060 215 N HN -0.082 nan 8.380 nan 0.000 0.508 216 F N 1.452 121.422 119.950 0.032 0.000 2.573 216 F HA 0.497 5.025 4.527 0.001 0.000 0.316 216 F C -1.150 174.583 175.800 -0.112 0.000 1.148 216 F CA -1.144 56.761 58.000 -0.159 0.000 0.940 216 F CB 1.313 40.087 39.000 -0.376 0.000 1.214 216 F HN -0.320 nan 8.300 nan 0.000 0.448 217 R N 5.824 125.890 120.500 -0.723 0.000 2.562 217 R HA 0.762 5.103 4.340 0.001 0.000 0.298 217 R C -2.226 173.485 176.300 -0.983 0.000 0.961 217 R CA -0.940 54.701 56.100 -0.764 0.000 0.881 217 R CB 1.752 31.607 30.300 -0.742 0.000 1.159 217 R HN 0.723 nan 8.270 nan 0.000 0.450 218 L N 2.978 123.750 121.223 -0.752 0.000 2.349 218 L HA 0.512 4.852 4.340 0.001 0.000 0.278 218 L C -1.413 175.250 176.870 -0.346 0.000 0.996 218 L CA 0.120 54.625 54.840 -0.559 0.000 0.825 218 L CB 2.258 44.000 42.059 -0.528 0.000 1.243 218 L HN 0.644 nan 8.230 nan 0.000 0.412 219 T N 4.418 118.888 114.554 -0.139 0.000 2.848 219 T HA 0.566 4.916 4.350 0.001 0.000 0.285 219 T C -1.147 173.540 174.700 -0.023 0.000 0.995 219 T CA -0.214 61.863 62.100 -0.039 0.000 0.970 219 T CB 0.803 69.819 68.868 0.247 0.000 0.976 219 T HN 0.245 nan 8.240 nan 0.000 0.441 220 Y N 0.970 121.365 120.300 0.159 0.000 2.420 220 Y HA 0.674 5.225 4.550 0.001 0.000 0.334 220 Y C 0.273 176.225 175.900 0.086 0.000 1.094 220 Y CA -1.627 56.546 58.100 0.121 0.000 1.126 220 Y CB 1.425 39.930 38.460 0.075 0.000 1.217 220 Y HN 0.756 nan 8.280 nan 0.000 0.462 221 A N 3.835 126.790 122.820 0.224 0.000 2.363 221 A HA 0.714 5.035 4.320 0.001 0.000 0.296 221 A C -1.088 176.503 177.584 0.010 0.000 1.237 221 A CA -0.513 51.588 52.037 0.107 0.000 0.773 221 A CB -0.375 18.689 19.000 0.106 0.000 1.153 221 A HN 0.720 nan 8.150 nan 0.000 0.473 222 I N 3.063 123.617 120.570 -0.028 0.000 2.359 222 I HA 0.160 4.331 4.170 0.001 0.000 0.284 222 I C 1.421 177.458 176.117 -0.133 0.000 1.018 222 I CA -0.322 60.921 61.300 -0.096 0.000 1.173 222 I CB 1.884 39.825 38.000 -0.099 0.000 1.326 222 I HN 0.719 nan 8.210 nan 0.000 0.462 223 S N 5.115 120.702 115.700 -0.188 0.000 2.461 223 S HA 0.023 4.493 4.470 0.001 0.000 0.228 223 S C 1.635 176.116 174.600 -0.199 0.000 1.005 223 S CA 0.341 58.355 58.200 -0.311 0.000 0.942 223 S CB 0.022 62.911 63.200 -0.518 0.000 0.776 223 S HN 0.560 nan 8.310 nan 0.000 0.514 224 R N 0.952 121.380 120.500 -0.120 0.000 2.317 224 R HA 0.315 4.656 4.340 0.001 0.000 0.208 224 R C 0.726 176.987 176.300 -0.065 0.000 0.914 224 R CA 0.423 56.477 56.100 -0.077 0.000 1.060 224 R CB -0.196 30.073 30.300 -0.052 0.000 1.015 224 R HN 0.656 nan 8.270 nan 0.000 0.498 225 E N -0.484 119.672 120.200 -0.074 0.000 2.536 225 E HA 0.118 4.469 4.350 0.001 0.000 0.220 225 E C -0.190 176.383 176.600 -0.044 0.000 0.876 225 E CA 0.065 56.434 56.400 -0.052 0.000 1.190 225 E CB 0.951 30.622 29.700 -0.049 0.000 1.191 225 E HN 0.137 nan 8.360 nan 0.000 0.557 226 Q N 0.661 120.424 119.800 -0.062 0.000 2.394 226 Q HA 0.397 4.737 4.340 0.001 0.000 0.273 226 Q C -0.945 175.013 176.000 -0.070 0.000 1.089 226 Q CA -0.875 54.900 55.803 -0.047 0.000 0.812 226 Q CB 2.161 30.882 28.738 -0.029 0.000 1.353 226 Q HN -0.224 nan 8.270 nan 0.000 0.438 227 K N 1.835 122.209 120.400 -0.044 0.000 2.259 227 K HA 0.342 4.662 4.320 0.001 0.000 0.252 227 K C -0.419 176.165 176.600 -0.027 0.000 0.936 227 K CA -0.751 55.509 56.287 -0.044 0.000 0.810 227 K CB 1.377 33.861 32.500 -0.026 0.000 1.143 227 K HN 0.697 nan 8.250 nan 0.000 0.427 228 N N 1.043 119.728 118.700 -0.024 0.000 2.327 228 N HA 0.194 4.934 4.740 0.001 0.000 0.257 228 N C -2.060 173.451 175.510 0.002 0.000 1.281 228 N CA -1.179 51.870 53.050 -0.002 0.000 0.942 228 N CB -0.286 38.210 38.487 0.015 0.000 1.199 228 N HN 0.111 nan 8.380 nan 0.000 0.532 229 P HA -0.038 nan 4.420 nan 0.000 0.223 229 P C 0.431 177.734 177.300 0.006 0.000 1.151 229 P CA 1.221 64.323 63.100 0.003 0.000 0.787 229 P CB 0.154 31.854 31.700 0.000 0.000 0.788 230 Q N -1.635 118.171 119.800 0.011 0.000 2.444 230 Q HA 0.273 4.614 4.340 0.001 0.000 0.206 230 Q C 1.448 177.456 176.000 0.013 0.000 0.948 230 Q CA 0.849 56.660 55.803 0.013 0.000 0.946 230 Q CB -0.488 28.262 28.738 0.020 0.000 1.027 230 Q HN 0.200 nan 8.270 nan 0.000 0.513 231 G N -0.999 107.806 108.800 0.009 0.000 2.195 231 G HA2 -0.224 3.736 3.960 0.001 0.000 0.246 231 G HA3 -0.224 3.736 3.960 0.001 0.000 0.246 231 G C 0.464 175.367 174.900 0.006 0.000 0.984 231 G CA -0.337 44.767 45.100 0.005 0.000 0.633 231 G HN 0.595 nan 8.290 nan 0.000 0.525 232 G N -0.462 108.347 108.800 0.015 0.000 2.588 232 G HA2 0.557 4.517 3.960 0.001 0.000 0.281 232 G HA3 0.557 4.517 3.960 0.001 0.000 0.281 232 G C 0.285 175.167 174.900 -0.030 0.000 1.236 232 G CA -0.603 44.510 45.100 0.023 0.000 0.969 232 G HN 0.518 nan 8.290 nan 0.000 0.504 233 R N -0.776 119.681 120.500 -0.073 0.000 2.590 233 R HA 0.122 4.462 4.340 0.001 0.000 0.274 233 R C 0.170 176.211 176.300 -0.432 0.000 1.061 233 R CA -0.411 55.523 56.100 -0.278 0.000 1.081 233 R CB 0.554 30.611 30.300 -0.405 0.000 0.984 233 R HN 0.404 nan 8.270 nan 0.000 0.448 234 M N 3.733 123.112 119.600 -0.368 0.000 2.292 234 M HA 0.105 4.586 4.480 0.001 0.000 0.342 234 M C -1.502 174.561 176.300 -0.395 0.000 1.538 234 M CA 0.590 55.737 55.300 -0.254 0.000 1.163 234 M CB -0.008 32.523 32.600 -0.116 0.000 1.823 234 M HN 0.347 nan 8.290 nan 0.000 0.462 235 Y N 3.279 123.596 120.300 0.028 0.000 2.631 235 Y HA 0.391 4.941 4.550 0.000 0.000 0.328 235 Y C 1.117 177.044 175.900 0.044 0.000 1.118 235 Y CA -0.789 57.329 58.100 0.029 0.000 1.206 235 Y CB 0.620 39.093 38.460 0.021 0.000 1.337 235 Y HN 0.654 nan 8.280 nan 0.000 0.515 236 I N 0.995 121.708 120.570 0.238 0.000 2.361 236 I HA -0.275 3.896 4.170 0.001 0.000 0.251 236 I C 2.191 178.384 176.117 0.127 0.000 1.133 236 I CA 1.397 62.792 61.300 0.159 0.000 1.413 236 I CB -0.148 37.939 38.000 0.144 0.000 1.073 236 I HN 0.773 nan 8.210 nan 0.000 0.424 237 Q N -0.110 119.768 119.800 0.129 0.000 2.224 237 Q HA -0.221 4.120 4.340 0.001 0.000 0.203 237 Q C 1.104 177.156 176.000 0.085 0.000 0.970 237 Q CA 1.410 57.267 55.803 0.091 0.000 0.865 237 Q CB -0.527 28.255 28.738 0.073 0.000 0.922 237 Q HN 0.525 nan 8.270 nan 0.000 0.445 238 D N 0.865 121.332 120.400 0.111 0.000 2.149 238 D HA -0.062 4.579 4.640 0.001 0.000 0.201 238 D C 1.971 178.316 176.300 0.074 0.000 0.972 238 D CA 0.591 54.641 54.000 0.084 0.000 0.835 238 D CB 0.023 40.875 40.800 0.086 0.000 0.966 238 D HN 0.171 nan 8.370 nan 0.000 0.476 239 R N 0.680 121.244 120.500 0.108 0.000 2.115 239 R HA -0.005 4.335 4.340 0.001 0.000 0.226 239 R C 2.322 178.732 176.300 0.184 0.000 1.100 239 R CA 0.244 56.442 56.100 0.163 0.000 0.980 239 R CB -0.705 29.709 30.300 0.191 0.000 0.875 239 R HN 0.150 nan 8.270 nan 0.000 0.445 240 V N 0.884 120.856 119.914 0.097 0.000 2.453 240 V HA -0.124 3.996 4.120 0.001 0.000 0.247 240 V C 2.422 178.539 176.094 0.038 0.000 1.048 240 V CA 1.646 63.976 62.300 0.050 0.000 1.049 240 V CB -0.612 31.222 31.823 0.018 0.000 0.672 240 V HN 0.262 nan 8.190 nan 0.000 0.457 241 A N -0.549 122.285 122.820 0.023 0.000 1.969 241 A HA -0.216 4.104 4.320 0.001 0.000 0.218 241 A C 2.249 179.818 177.584 -0.026 0.000 1.169 241 A CA 1.668 53.701 52.037 -0.006 0.000 0.635 241 A CB -0.417 18.580 19.000 -0.004 0.000 0.810 241 A HN 0.589 nan 8.150 nan 0.000 0.445 242 E N -0.819 119.349 120.200 -0.052 0.000 2.110 242 E HA -0.215 4.135 4.350 0.001 0.000 0.193 242 E C 0.607 177.027 176.600 -0.299 0.000 0.988 242 E CA 1.224 57.507 56.400 -0.195 0.000 0.804 242 E CB -0.069 29.464 29.700 -0.278 0.000 0.745 242 E HN 0.852 nan 8.360 nan 0.000 0.458 243 H N -1.628 117.496 119.070 0.089 0.000 2.486 243 H HA 0.349 4.906 4.556 0.001 0.000 0.284 243 H C 1.013 176.396 175.328 0.092 0.000 1.103 243 H CA 0.247 56.382 56.048 0.145 0.000 1.089 243 H CB 1.016 30.928 29.762 0.250 0.000 1.603 243 H HN 0.173 nan 8.280 nan 0.000 0.557 244 A N 0.508 123.391 122.820 0.104 0.000 1.933 244 A HA -0.194 4.127 4.320 0.001 0.000 0.218 244 A C 1.690 179.341 177.584 0.111 0.000 1.175 244 A CA 1.864 53.933 52.037 0.053 0.000 0.628 244 A CB -0.073 18.912 19.000 -0.025 0.000 0.814 244 A HN 0.302 nan 8.150 nan 0.000 0.444 245 D N -0.336 120.140 120.400 0.128 0.000 2.097 245 D HA -0.145 4.495 4.640 0.001 0.000 0.195 245 D C 2.224 178.657 176.300 0.221 0.000 0.989 245 D CA 1.553 55.658 54.000 0.175 0.000 0.827 245 D CB -0.474 40.401 40.800 0.126 0.000 0.966 245 D HN 0.632 nan 8.370 nan 0.000 0.456 246 Q N 0.068 120.010 119.800 0.236 0.000 2.084 246 Q HA -0.064 4.277 4.340 0.001 0.000 0.202 246 Q C 2.525 178.697 176.000 0.288 0.000 0.978 246 Q CA 0.751 56.720 55.803 0.277 0.000 0.844 246 Q CB -0.106 28.879 28.738 0.412 0.000 0.898 246 Q HN 0.290 nan 8.270 nan 0.000 0.426 247 L N -0.313 121.064 121.223 0.257 0.000 2.093 247 L HA -0.162 4.178 4.340 0.001 0.000 0.208 247 L C 2.274 179.260 176.870 0.192 0.000 1.085 247 L CA 0.935 55.880 54.840 0.175 0.000 0.755 247 L CB -0.520 41.560 42.059 0.035 0.000 0.904 247 L HN 0.521 nan 8.230 nan 0.000 0.435 248 W N 1.147 122.447 121.300 -0.001 0.000 2.388 248 W HA -0.183 4.478 4.660 0.001 0.000 0.294 248 W C 2.107 178.638 176.519 0.021 0.000 1.212 248 W CA 1.069 58.385 57.345 -0.048 0.000 1.271 248 W CB 0.005 29.394 29.460 -0.118 0.000 1.126 248 W HN 0.255 nan 8.180 nan 0.000 0.535 249 Q N 0.629 120.328 119.800 -0.168 0.000 2.167 249 Q HA -0.163 4.178 4.340 0.001 0.000 0.202 249 Q C 2.389 178.298 176.000 -0.152 0.000 0.970 249 Q CA 1.553 57.209 55.803 -0.245 0.000 0.855 249 Q CB -0.335 28.374 28.738 -0.049 0.000 0.911 249 Q HN 0.368 nan 8.270 nan 0.000 0.438 250 L N 0.004 121.228 121.223 0.001 0.000 2.109 250 L HA -0.107 4.234 4.340 0.001 0.000 0.207 250 L C 2.153 179.065 176.870 0.069 0.000 1.086 250 L CA 0.723 55.618 54.840 0.092 0.000 0.760 250 L CB -0.221 41.988 42.059 0.250 0.000 0.910 250 L HN 0.241 nan 8.230 nan 0.000 0.437 251 I N -0.167 120.425 120.570 0.036 0.000 2.493 251 I HA -0.256 3.914 4.170 0.001 0.000 0.254 251 I C 2.328 178.445 176.117 -0.001 0.000 1.160 251 I CA 1.177 62.544 61.300 0.112 0.000 1.445 251 I CB -0.172 37.988 38.000 0.267 0.000 1.086 251 I HN 0.211 nan 8.210 nan 0.000 0.433 252 K N 0.340 120.570 120.400 -0.282 0.000 2.288 252 K HA -0.088 4.232 4.320 0.001 0.000 0.201 252 K C 0.940 177.507 176.600 -0.054 0.000 1.048 252 K CA 0.154 56.282 56.287 -0.265 0.000 0.956 252 K CB -0.197 32.002 32.500 -0.501 0.000 0.746 252 K HN 0.230 nan 8.250 nan 0.000 0.461 253 N N 2.106 120.795 118.700 -0.019 0.000 2.492 253 N HA -0.090 4.651 4.740 0.001 0.000 0.262 253 N C 0.846 176.393 175.510 0.062 0.000 1.202 253 N CA 0.344 53.414 53.050 0.033 0.000 0.926 253 N CB 1.096 39.621 38.487 0.063 0.000 1.078 253 N HN 0.202 nan 8.380 nan 0.000 0.454 254 Q N 2.626 122.460 119.800 0.055 0.000 2.364 254 Q HA -0.056 4.285 4.340 0.001 0.000 0.207 254 Q C 0.386 176.432 176.000 0.077 0.000 0.970 254 Q CA 0.985 56.819 55.803 0.052 0.000 0.888 254 Q CB 0.129 28.893 28.738 0.043 0.000 0.951 254 Q HN 0.380 nan 8.270 nan 0.000 0.469 255 K N 0.706 121.175 120.400 0.114 0.000 2.393 255 K HA 0.139 4.460 4.320 0.001 0.000 0.193 255 K C 0.050 176.815 176.600 0.276 0.000 1.026 255 K CA 0.274 56.671 56.287 0.183 0.000 1.064 255 K CB 0.652 33.247 32.500 0.158 0.000 0.833 255 K HN 0.112 nan 8.250 nan 0.000 0.521 256 T N 1.815 116.493 114.554 0.208 0.000 2.780 256 T HA 0.199 4.549 4.350 0.001 0.000 0.294 256 T C -0.561 174.257 174.700 0.197 0.000 0.949 256 T CA -0.140 62.115 62.100 0.258 0.000 1.074 256 T CB 0.463 69.463 68.868 0.220 0.000 0.910 256 T HN 0.084 nan 8.240 nan 0.000 0.501 257 H N 0.974 120.164 119.070 0.199 0.000 2.492 257 H HA 0.527 5.083 4.556 0.001 0.000 0.345 257 H C 0.017 175.388 175.328 0.070 0.000 1.136 257 H CA -0.340 55.792 56.048 0.140 0.000 1.202 257 H CB 1.361 31.230 29.762 0.180 0.000 1.524 257 H HN 0.464 nan 8.280 nan 0.000 0.506 258 T N 3.142 117.684 114.554 -0.020 0.000 2.807 258 T HA 0.379 4.730 4.350 0.001 0.000 0.279 258 T C -1.012 173.384 174.700 -0.507 0.000 0.993 258 T CA -0.662 61.321 62.100 -0.194 0.000 0.970 258 T CB 0.386 69.055 68.868 -0.332 0.000 0.950 258 T HN 0.335 nan 8.240 nan 0.000 0.441 259 Y N 1.898 122.132 120.300 -0.110 0.000 2.364 259 Y HA 0.652 5.202 4.550 0.001 0.000 0.340 259 Y C 0.040 175.871 175.900 -0.115 0.000 0.975 259 Y CA -1.207 56.850 58.100 -0.073 0.000 1.089 259 Y CB 1.310 39.793 38.460 0.038 0.000 1.192 259 Y HN 0.472 nan 8.280 nan 0.000 0.454 260 I N 3.555 124.118 120.570 -0.011 0.000 2.439 260 I HA 0.448 4.618 4.170 0.001 0.000 0.285 260 I C -1.140 175.009 176.117 0.053 0.000 1.021 260 I CA -0.497 60.797 61.300 -0.010 0.000 1.091 260 I CB 1.488 39.442 38.000 -0.076 0.000 1.242 260 I HN 0.594 nan 8.210 nan 0.000 0.439 261 C N 4.892 124.228 119.300 0.060 0.000 2.880 261 C HA 0.984 5.445 4.460 0.001 0.000 0.320 261 C C 0.153 175.139 174.990 -0.006 0.000 1.176 261 C CA 0.366 59.415 59.018 0.052 0.000 1.390 261 C CB 0.814 28.615 27.740 0.101 0.000 1.846 261 C HN 1.087 nan 8.230 nan 0.000 0.478 262 G N 3.440 112.140 108.800 -0.167 0.000 2.350 262 G HA2 0.235 4.196 3.960 0.001 0.000 0.276 262 G HA3 0.235 4.196 3.960 0.001 0.000 0.276 262 G C -1.796 172.723 174.900 -0.635 0.000 1.313 262 G CA -0.821 44.109 45.100 -0.283 0.000 0.903 262 G HN 0.859 nan 8.290 nan 0.000 0.490 263 L N 1.147 122.125 121.223 -0.410 0.000 2.417 263 L HA 0.415 4.755 4.340 0.001 0.000 0.268 263 L C 1.474 178.217 176.870 -0.211 0.000 1.158 263 L CA -0.749 53.874 54.840 -0.362 0.000 0.819 263 L CB 0.862 42.825 42.059 -0.160 0.000 1.112 263 L HN 0.528 nan 8.230 nan 0.000 0.458 264 R N 1.502 121.908 120.500 -0.157 0.000 2.585 264 R HA 0.121 4.462 4.340 0.001 0.000 0.275 264 R C 0.744 177.012 176.300 -0.054 0.000 1.018 264 R CA 1.216 57.272 56.100 -0.074 0.000 1.072 264 R CB 0.296 30.577 30.300 -0.031 0.000 0.953 264 R HN 0.948 nan 8.270 nan 0.000 0.419 265 G N 3.402 112.185 108.800 -0.030 0.000 2.229 265 G HA2 -0.252 3.708 3.960 0.001 0.000 0.189 265 G HA3 -0.252 3.708 3.960 0.001 0.000 0.189 265 G C 0.779 175.668 174.900 -0.019 0.000 1.000 265 G CA 0.348 45.432 45.100 -0.026 0.000 0.663 265 G HN 0.635 nan 8.290 nan 0.000 0.493 266 M N -0.322 119.272 119.600 -0.010 0.000 2.506 266 M HA 0.426 4.907 4.480 0.001 0.000 0.260 266 M C 1.669 178.002 176.300 0.053 0.000 1.104 266 M CA 1.837 57.144 55.300 0.012 0.000 1.112 266 M CB -0.389 32.220 32.600 0.015 0.000 1.401 266 M HN 0.120 nan 8.290 nan 0.000 0.473 267 E N 1.622 121.864 120.200 0.071 0.000 2.208 267 E HA -0.138 4.212 4.350 0.001 0.000 0.193 267 E C 1.912 178.594 176.600 0.137 0.000 0.988 267 E CA 1.241 57.721 56.400 0.133 0.000 0.828 267 E CB -0.141 29.647 29.700 0.147 0.000 0.763 267 E HN 0.681 nan 8.360 nan 0.000 0.478 268 E N 0.176 120.427 120.200 0.086 0.000 2.152 268 E HA -0.094 4.257 4.350 0.001 0.000 0.192 268 E C 1.977 178.617 176.600 0.066 0.000 0.983 268 E CA 1.028 57.472 56.400 0.073 0.000 0.818 268 E CB -0.061 29.663 29.700 0.040 0.000 0.758 268 E HN 0.314 nan 8.360 nan 0.000 0.467 269 G N 0.464 109.297 108.800 0.055 0.000 2.551 269 G HA2 -0.084 3.876 3.960 0.001 0.000 0.216 269 G HA3 -0.084 3.876 3.960 0.001 0.000 0.216 269 G C 1.472 176.402 174.900 0.050 0.000 1.137 269 G CA 0.010 45.136 45.100 0.043 0.000 0.798 269 G HN 0.170 nan 8.290 nan 0.000 0.536 270 I N 0.815 121.435 120.570 0.084 0.000 2.353 270 I HA -0.066 4.104 4.170 0.001 0.000 0.248 270 I C 2.058 178.220 176.117 0.074 0.000 1.119 270 I CA 0.818 62.176 61.300 0.096 0.000 1.417 270 I CB -0.014 38.088 38.000 0.171 0.000 1.078 270 I HN -0.013 nan 8.210 nan 0.000 0.421 271 D N 1.149 121.638 120.400 0.149 0.000 2.117 271 D HA -0.106 4.534 4.640 0.001 0.000 0.198 271 D C 2.255 178.567 176.300 0.019 0.000 0.982 271 D CA 1.445 55.552 54.000 0.179 0.000 0.828 271 D CB -0.099 40.879 40.800 0.297 0.000 0.967 271 D HN 0.298 nan 8.370 nan 0.000 0.464 272 A N 0.668 123.499 122.820 0.019 0.000 1.969 272 A HA 0.033 4.353 4.320 0.001 0.000 0.218 272 A C 2.226 179.764 177.584 -0.076 0.000 1.169 272 A CA 1.859 53.886 52.037 -0.016 0.000 0.635 272 A CB -0.428 18.573 19.000 0.002 0.000 0.810 272 A HN 0.226 nan 8.150 nan 0.000 0.445 273 A N -0.389 122.376 122.820 -0.092 0.000 1.898 273 A HA 0.123 4.444 4.320 0.001 0.000 0.214 273 A C 2.060 179.505 177.584 -0.232 0.000 1.183 273 A CA 1.194 53.160 52.037 -0.119 0.000 0.622 273 A CB -0.446 18.511 19.000 -0.072 0.000 0.824 273 A HN 0.433 nan 8.150 nan 0.000 0.444 274 L N -0.884 120.106 121.223 -0.390 0.000 2.240 274 L HA -0.057 4.283 4.340 0.001 0.000 0.211 274 L C 2.732 179.129 176.870 -0.788 0.000 1.106 274 L CA 0.900 55.302 54.840 -0.730 0.000 0.793 274 L CB -0.252 41.016 42.059 -1.317 0.000 0.927 274 L HN 0.350 nan 8.230 nan 0.000 0.446 275 S N -0.120 115.289 115.700 -0.486 0.000 2.355 275 S HA -0.136 4.335 4.470 0.001 0.000 0.222 275 S C 2.172 176.624 174.600 -0.246 0.000 1.031 275 S CA 1.295 59.362 58.200 -0.222 0.000 0.993 275 S CB -0.050 63.127 63.200 -0.039 0.000 0.859 275 S HN 0.484 nan 8.310 nan 0.000 0.453 276 A N 1.057 123.749 122.820 -0.214 0.000 1.933 276 A HA 0.149 4.470 4.320 0.001 0.000 0.218 276 A C 2.281 179.727 177.584 -0.230 0.000 1.175 276 A CA 1.731 53.663 52.037 -0.175 0.000 0.628 276 A CB -0.954 17.974 19.000 -0.119 0.000 0.814 276 A HN 0.555 nan 8.150 nan 0.000 0.444 277 A N -0.146 122.485 122.820 -0.315 0.000 1.873 277 A HA 0.226 4.546 4.320 0.001 0.000 0.215 277 A C 2.495 179.686 177.584 -0.655 0.000 1.186 277 A CA 1.888 53.713 52.037 -0.354 0.000 0.616 277 A CB -0.983 17.851 19.000 -0.278 0.000 0.823 277 A HN 1.007 nan 8.150 nan 0.000 0.442 278 A N -0.145 122.058 122.820 -1.028 0.000 1.930 278 A HA 0.212 4.532 4.320 0.001 0.000 0.217 278 A C 2.438 179.700 177.584 -0.536 0.000 1.175 278 A CA 1.831 53.087 52.037 -1.302 0.000 0.627 278 A CB -0.924 17.290 19.000 -1.311 0.000 0.815 278 A HN 1.063 nan 8.150 nan 0.000 0.443 279 A N 0.009 122.623 122.820 -0.343 0.000 2.024 279 A HA -0.165 4.156 4.320 0.001 0.000 0.220 279 A C 2.003 179.514 177.584 -0.121 0.000 1.164 279 A CA 1.722 53.653 52.037 -0.177 0.000 0.643 279 A CB -0.422 18.500 19.000 -0.130 0.000 0.806 279 A HN 0.566 nan 8.150 nan 0.000 0.451 280 K N -0.245 120.076 120.400 -0.132 0.000 2.283 280 K HA -0.101 4.220 4.320 0.001 0.000 0.202 280 K C 0.593 177.184 176.600 -0.015 0.000 1.048 280 K CA 1.334 57.586 56.287 -0.059 0.000 0.948 280 K CB -0.028 32.446 32.500 -0.044 0.000 0.742 280 K HN 0.647 nan 8.250 nan 0.000 0.458 281 E N -0.382 119.812 120.200 -0.010 0.000 2.569 281 E HA 0.125 4.475 4.350 0.001 0.000 0.205 281 E C 0.201 176.824 176.600 0.038 0.000 1.006 281 E CA -0.033 56.399 56.400 0.054 0.000 0.985 281 E CB 1.057 30.852 29.700 0.160 0.000 1.060 281 E HN 0.336 nan 8.360 nan 0.000 0.460 282 G N 1.269 110.067 108.800 -0.004 0.000 2.176 282 G HA2 -0.269 3.692 3.960 0.001 0.000 0.252 282 G HA3 -0.269 3.692 3.960 0.001 0.000 0.252 282 G C 0.123 175.027 174.900 0.008 0.000 1.024 282 G CA 0.157 45.258 45.100 0.002 0.000 0.755 282 G HN 0.206 nan 8.290 nan 0.000 0.507 283 V N 1.442 121.340 119.914 -0.026 0.000 2.398 283 V HA 0.649 4.770 4.120 0.001 0.000 0.286 283 V C 0.857 176.916 176.094 -0.060 0.000 1.026 283 V CA 0.020 62.311 62.300 -0.015 0.000 0.868 283 V CB 1.767 33.575 31.823 -0.024 0.000 0.982 283 V HN 0.696 nan 8.190 nan 0.000 0.443 284 T N 2.474 117.026 114.554 -0.004 0.000 2.729 284 T HA 0.079 4.429 4.350 0.001 0.000 0.296 284 T C 0.988 175.705 174.700 0.029 0.000 0.928 284 T CA -0.409 61.689 62.100 -0.004 0.000 1.045 284 T CB 0.429 69.291 68.868 -0.009 0.000 0.902 284 T HN 0.852 nan 8.240 nan 0.000 0.500 285 W N 3.727 124.920 121.300 -0.179 0.000 2.338 285 W HA -0.268 4.393 4.660 0.001 0.000 0.304 285 W C 1.852 178.312 176.519 -0.099 0.000 1.212 285 W CA 1.604 58.841 57.345 -0.180 0.000 1.264 285 W CB -0.481 28.830 29.460 -0.248 0.000 1.142 285 W HN 0.869 nan 8.180 nan 0.000 0.512 286 S N 0.095 115.640 115.700 -0.258 0.000 2.419 286 S HA -0.218 4.252 4.470 0.001 0.000 0.235 286 S C 1.217 175.614 174.600 -0.337 0.000 1.019 286 S CA 1.703 59.688 58.200 -0.359 0.000 0.982 286 S CB -0.620 62.488 63.200 -0.154 0.000 0.789 286 S HN 0.234 nan 8.310 nan 0.000 0.490 287 D N -0.173 120.098 120.400 -0.216 0.000 2.240 287 D HA 0.068 4.708 4.640 0.001 0.000 0.206 287 D C 1.526 177.714 176.300 -0.188 0.000 0.963 287 D CA 0.636 54.536 54.000 -0.166 0.000 0.863 287 D CB -0.401 40.354 40.800 -0.076 0.000 0.973 287 D HN 0.515 nan 8.370 nan 0.000 0.501 288 Y N 1.766 121.885 120.300 -0.301 0.000 2.242 288 Y HA -0.168 4.383 4.550 0.001 0.000 0.291 288 Y C 2.449 178.035 175.900 -0.524 0.000 1.137 288 Y CA 1.583 59.522 58.100 -0.268 0.000 1.181 288 Y CB 0.136 38.571 38.460 -0.042 0.000 0.989 288 Y HN -0.095 nan 8.280 nan 0.000 0.527 289 Q N 0.250 119.546 119.800 -0.840 0.000 2.167 289 Q HA -0.188 4.152 4.340 0.001 0.000 0.202 289 Q C 1.965 177.561 176.000 -0.674 0.000 0.970 289 Q CA 1.377 56.501 55.803 -1.132 0.000 0.855 289 Q CB -0.026 27.716 28.738 -1.660 0.000 0.911 289 Q HN 0.431 nan 8.270 nan 0.000 0.438 290 K N 0.274 120.385 120.400 -0.482 0.000 2.057 290 K HA -0.145 4.175 4.320 0.001 0.000 0.207 290 K C 1.621 178.057 176.600 -0.274 0.000 1.049 290 K CA 1.496 57.597 56.287 -0.309 0.000 0.931 290 K CB 0.072 32.434 32.500 -0.230 0.000 0.714 290 K HN 0.286 nan 8.250 nan 0.000 0.440 291 D N 0.877 121.083 120.400 -0.323 0.000 2.178 291 D HA -0.103 4.537 4.640 0.001 0.000 0.202 291 D C 1.927 178.048 176.300 -0.298 0.000 0.974 291 D CA 0.855 54.675 54.000 -0.299 0.000 0.841 291 D CB -0.034 40.550 40.800 -0.360 0.000 0.953 291 D HN 0.147 nan 8.370 nan 0.000 0.478 292 L N 0.545 121.553 121.223 -0.359 0.000 2.093 292 L HA -0.128 4.213 4.340 0.001 0.000 0.208 292 L C 2.393 179.181 176.870 -0.137 0.000 1.085 292 L CA 1.031 55.731 54.840 -0.235 0.000 0.755 292 L CB -0.181 41.771 42.059 -0.177 0.000 0.904 292 L HN -0.059 nan 8.230 nan 0.000 0.435 293 K N 0.216 120.532 120.400 -0.140 0.000 2.026 293 K HA -0.228 4.093 4.320 0.001 0.000 0.208 293 K C 2.183 178.732 176.600 -0.086 0.000 1.048 293 K CA 1.404 57.649 56.287 -0.070 0.000 0.929 293 K CB -0.049 32.413 32.500 -0.064 0.000 0.713 293 K HN 0.054 nan 8.250 nan 0.000 0.439 294 K N 0.551 120.887 120.400 -0.107 0.000 2.097 294 K HA -0.084 4.236 4.320 0.001 0.000 0.206 294 K C 1.762 178.316 176.600 -0.076 0.000 1.049 294 K CA 1.245 57.481 56.287 -0.085 0.000 0.933 294 K CB -0.013 32.429 32.500 -0.097 0.000 0.717 294 K HN 0.145 nan 8.250 nan 0.000 0.442 295 A N -0.317 122.443 122.820 -0.100 0.000 2.206 295 A HA 0.169 4.489 4.320 0.001 0.000 0.211 295 A C 1.284 178.828 177.584 -0.067 0.000 1.158 295 A CA 0.887 52.874 52.037 -0.084 0.000 0.761 295 A CB -0.469 18.462 19.000 -0.114 0.000 0.801 295 A HN 0.490 nan 8.150 nan 0.000 0.473 296 G N -0.969 107.778 108.800 -0.088 0.000 2.149 296 G HA2 -0.241 3.719 3.960 0.001 0.000 0.235 296 G HA3 -0.241 3.719 3.960 0.001 0.000 0.235 296 G C 0.698 175.477 174.900 -0.202 0.000 1.018 296 G CA 0.427 45.477 45.100 -0.083 0.000 0.728 296 G HN 0.508 nan 8.290 nan 0.000 0.508 297 R N -1.319 118.996 120.500 -0.308 0.000 2.437 297 R HA 0.163 4.503 4.340 0.001 0.000 0.257 297 R C 0.080 176.186 176.300 -0.324 0.000 0.927 297 R CA -0.254 55.582 56.100 -0.441 0.000 1.078 297 R CB 0.627 30.699 30.300 -0.380 0.000 1.161 297 R HN 0.455 nan 8.270 nan 0.000 0.529 298 W N 1.778 122.724 121.300 -0.590 0.000 2.393 298 W HA 0.293 4.953 4.660 0.000 0.000 0.315 298 W C -1.507 174.742 176.519 -0.451 0.000 1.009 298 W CA -0.532 56.586 57.345 -0.378 0.000 1.313 298 W CB 0.817 30.167 29.460 -0.184 0.000 1.269 298 W HN 0.083 nan 8.180 nan 0.000 0.420 299 H N 3.153 121.921 119.070 -0.504 0.000 2.539 299 H HA 0.500 5.056 4.556 0.001 0.000 0.332 299 H C -0.475 174.695 175.328 -0.263 0.000 1.031 299 H CA -0.578 55.283 56.048 -0.312 0.000 1.206 299 H CB 2.036 31.560 29.762 -0.398 0.000 1.446 299 H HN -0.015 nan 8.280 nan 0.000 0.496 300 V N 2.801 122.730 119.914 0.026 0.000 2.588 300 V HA 0.320 4.441 4.120 0.001 0.000 0.304 300 V C -0.306 175.851 176.094 0.105 0.000 1.042 300 V CA -0.765 61.560 62.300 0.043 0.000 0.877 300 V CB 1.972 33.843 31.823 0.081 0.000 0.996 300 V HN 0.846 nan 8.190 nan 0.000 0.425 301 E N 3.113 123.381 120.200 0.112 0.000 2.502 301 E HA 0.510 4.861 4.350 0.001 0.000 0.261 301 E C -0.786 175.895 176.600 0.135 0.000 0.974 301 E CA -0.306 56.181 56.400 0.145 0.000 0.795 301 E CB 1.491 31.296 29.700 0.175 0.000 1.385 301 E HN 0.884 nan 8.360 nan 0.000 0.400 302 T N 0.517 115.129 114.554 0.097 0.000 2.924 302 T HA 0.755 5.105 4.350 0.001 0.000 0.291 302 T C -0.541 174.206 174.700 0.079 0.000 1.045 302 T CA -0.579 61.493 62.100 -0.046 0.000 1.015 302 T CB 1.187 70.019 68.868 -0.060 0.000 1.103 302 T HN 0.403 nan 8.240 nan 0.000 0.496 303 Y N 0.000 120.306 120.300 0.010 0.000 2.660 303 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 303 Y CA 0.000 58.095 58.100 -0.009 0.000 1.940 303 Y CB 0.000 38.444 38.460 -0.027 0.000 1.050 303 Y HN 0.000 nan 8.280 nan 0.000 0.758