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 1ll0_1_E DATA FIRST_RESID -2 DATA SEQUENCE HMXTDQAFVT LTTNDAYAKG ALVLGSSLKQ HRTSRRLAVL TTPQVSDTMR DATA SEQUENCE KALEIVFDEV ITVDILDSGD SAHLTLMKRP ELGVTLTKLH CWSLTQYSKC DATA SEQUENCE VFMDADTLVL ANIDDLFERE ELSAAPDPGW PDCFNSGVFV YQPSVETYNQ DATA SEQUENCE LLHVASEQGS FDGGDQGLLN TFFNSWATTD IRKHLPFIYN LSSISIYSYL DATA SEQUENCE PAFKAFGANA KVVHFLGQTK PWNYTYDTKT KSVRSEXXXX XXTHPQFLNV DATA SEQUENCE WWDIFTTSVV PLLQQFGLV 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 -2 H HA 0.000 nan 4.556 nan 0.000 0.296 -2 H C 0.000 175.298 175.328 -0.050 0.000 0.993 -2 H CA 0.000 56.027 56.048 -0.035 0.000 1.023 -2 H CB 0.000 29.749 29.762 -0.021 0.000 1.292 2 D N -0.160 120.277 120.400 0.061 0.000 2.497 2 D HA 0.092 4.732 4.640 -0.000 0.000 0.256 2 D C 0.037 176.451 176.300 0.191 0.000 1.273 2 D CA -0.082 53.965 54.000 0.079 0.000 0.812 2 D CB 0.375 41.173 40.800 -0.004 0.000 1.190 2 D HN 0.534 nan 8.370 nan 0.000 0.524 3 Q N 0.543 120.388 119.800 0.074 0.000 2.337 3 Q HA 0.770 5.110 4.340 -0.000 0.000 0.270 3 Q C -1.122 174.748 176.000 -0.217 0.000 1.043 3 Q CA -0.891 54.815 55.803 -0.162 0.000 0.794 3 Q CB 2.937 31.291 28.738 -0.641 0.000 1.281 3 Q HN 0.252 nan 8.270 nan 0.000 0.446 4 A N 1.789 124.448 122.820 -0.269 0.000 2.588 4 A HA 0.788 5.108 4.320 -0.000 0.000 0.290 4 A C -1.868 175.633 177.584 -0.138 0.000 1.136 4 A CA -0.632 51.251 52.037 -0.256 0.000 0.681 4 A CB 1.103 19.661 19.000 -0.736 0.000 1.282 4 A HN 0.560 nan 8.150 nan 0.000 0.421 5 F N 0.674 120.582 119.950 -0.070 0.000 2.404 5 F HA 0.541 5.068 4.527 -0.000 0.000 0.354 5 F C 0.156 175.877 175.800 -0.132 0.000 1.122 5 F CA -0.214 57.741 58.000 -0.076 0.000 1.080 5 F CB 1.986 40.945 39.000 -0.069 0.000 1.131 5 F HN 0.285 nan 8.300 nan 0.000 0.471 6 V N 2.523 122.389 119.914 -0.080 0.000 2.513 6 V HA 0.687 4.807 4.120 -0.000 0.000 0.299 6 V C -0.084 175.666 176.094 -0.574 0.000 1.035 6 V CA -0.538 61.668 62.300 -0.157 0.000 0.889 6 V CB 1.828 33.654 31.823 0.004 0.000 0.988 6 V HN 0.794 nan 8.190 nan 0.000 0.440 7 T N 3.628 117.926 114.554 -0.426 0.000 2.864 7 T HA 0.725 5.075 4.350 -0.000 0.000 0.299 7 T C -1.798 172.734 174.700 -0.279 0.000 1.166 7 T CA -0.426 61.328 62.100 -0.576 0.000 1.007 7 T CB 1.619 70.360 68.868 -0.211 0.000 1.219 7 T HN 0.550 nan 8.240 nan 0.000 0.506 8 L N 2.305 123.461 121.223 -0.112 0.000 2.362 8 L HA 0.838 5.178 4.340 -0.000 0.000 0.271 8 L C -0.519 176.346 176.870 -0.008 0.000 1.002 8 L CA -0.043 54.820 54.840 0.038 0.000 0.818 8 L CB 2.222 44.419 42.059 0.230 0.000 1.298 8 L HN 0.674 nan 8.230 nan 0.000 0.420 9 T N 1.772 116.292 114.554 -0.056 0.000 3.009 9 T HA 0.286 4.636 4.350 -0.000 0.000 0.346 9 T C 0.684 175.338 174.700 -0.076 0.000 1.092 9 T CA 0.200 62.261 62.100 -0.064 0.000 1.080 9 T CB 0.162 68.956 68.868 -0.124 0.000 1.037 9 T HN 0.841 nan 8.240 nan 0.000 0.487 10 T N 2.220 116.706 114.554 -0.113 0.000 3.118 10 T HA 0.154 4.504 4.350 -0.000 0.000 0.260 10 T C 0.642 175.298 174.700 -0.074 0.000 1.139 10 T CA 0.233 62.266 62.100 -0.112 0.000 1.085 10 T CB -0.527 68.233 68.868 -0.180 0.000 0.934 10 T HN 0.802 nan 8.240 nan 0.000 0.518 11 N N -1.008 117.663 118.700 -0.048 0.000 3.501 11 N HA 0.143 4.883 4.740 -0.000 0.000 0.235 11 N C -0.911 174.581 175.510 -0.029 0.000 1.442 11 N CA -0.567 52.471 53.050 -0.019 0.000 0.872 11 N CB 0.186 38.683 38.487 0.016 0.000 1.414 11 N HN -0.223 nan 8.380 nan 0.000 0.485 12 D N -0.355 120.020 120.400 -0.041 0.000 2.182 12 D HA -0.041 4.599 4.640 -0.000 0.000 0.201 12 D C 1.726 177.928 176.300 -0.163 0.000 0.986 12 D CA 2.207 56.159 54.000 -0.080 0.000 0.847 12 D CB -0.265 40.506 40.800 -0.048 0.000 0.942 12 D HN 0.633 nan 8.370 nan 0.000 0.467 13 A N 0.034 122.754 122.820 -0.167 0.000 1.835 13 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 13 A C 1.882 178.871 177.584 -0.991 0.000 1.199 13 A CA 1.208 52.966 52.037 -0.466 0.000 0.615 13 A CB -1.283 17.610 19.000 -0.180 0.000 0.838 13 A HN 0.259 nan 8.150 nan 0.000 0.444 14 Y N 0.233 120.081 120.300 -0.754 0.000 2.315 14 Y HA -0.098 4.452 4.550 -0.000 0.000 0.288 14 Y C 2.853 178.436 175.900 -0.528 0.000 1.154 14 Y CA 0.589 58.222 58.100 -0.777 0.000 1.229 14 Y CB -0.703 37.623 38.460 -0.223 0.000 0.980 14 Y HN 0.349 nan 8.280 nan 0.000 0.540 15 A N 0.358 123.038 122.820 -0.234 0.000 1.958 15 A HA -0.292 4.028 4.320 -0.000 0.000 0.221 15 A C 2.232 179.712 177.584 -0.174 0.000 1.178 15 A CA 2.112 54.044 52.037 -0.175 0.000 0.642 15 A CB -0.520 18.391 19.000 -0.148 0.000 0.816 15 A HN 0.468 nan 8.150 nan 0.000 0.453 16 K N -1.095 119.143 120.400 -0.271 0.000 2.025 16 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 16 K C 2.216 178.799 176.600 -0.029 0.000 1.049 16 K CA 1.038 57.262 56.287 -0.106 0.000 0.933 16 K CB -0.523 31.889 32.500 -0.147 0.000 0.714 16 K HN 0.452 nan 8.250 nan 0.000 0.438 17 G N 1.411 110.134 108.800 -0.127 0.000 2.442 17 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.219 17 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.219 17 G C 1.646 176.652 174.900 0.177 0.000 1.141 17 G CA 1.059 46.325 45.100 0.277 0.000 0.763 17 G HN 0.357 nan 8.290 nan 0.000 0.554 18 A N 0.543 123.402 122.820 0.065 0.000 1.902 18 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 18 A C 2.438 180.148 177.584 0.212 0.000 1.181 18 A CA 1.305 53.404 52.037 0.105 0.000 0.623 18 A CB -0.380 18.584 19.000 -0.060 0.000 0.818 18 A HN 0.369 nan 8.150 nan 0.000 0.443 19 L N -0.546 120.742 121.223 0.107 0.000 2.056 19 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 19 L C 2.515 179.359 176.870 -0.043 0.000 1.078 19 L CA 1.088 55.972 54.840 0.073 0.000 0.749 19 L CB -0.520 41.538 42.059 -0.001 0.000 0.901 19 L HN 0.267 nan 8.230 nan 0.000 0.433 20 V N -0.200 119.647 119.914 -0.111 0.000 2.358 20 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 20 V C 2.325 178.325 176.094 -0.155 0.000 1.047 20 V CA 1.395 63.523 62.300 -0.287 0.000 1.035 20 V CB -0.356 31.045 31.823 -0.704 0.000 0.658 20 V HN 0.342 nan 8.190 nan 0.000 0.452 21 L N 0.540 121.752 121.223 -0.018 0.000 1.944 21 L HA -0.182 4.158 4.340 -0.000 0.000 0.218 21 L C 2.546 179.348 176.870 -0.113 0.000 1.075 21 L CA 2.431 57.271 54.840 -0.001 0.000 0.767 21 L CB -1.134 40.976 42.059 0.086 0.000 0.890 21 L HN 0.427 nan 8.230 nan 0.000 0.434 22 G N -1.177 107.538 108.800 -0.143 0.000 2.529 22 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.219 22 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.219 22 G C 1.592 176.292 174.900 -0.334 0.000 1.177 22 G CA 1.117 45.959 45.100 -0.429 0.000 0.773 22 G HN 0.493 nan 8.290 nan 0.000 0.573 23 S N 0.824 116.378 115.700 -0.244 0.000 2.374 23 S HA -0.207 4.263 4.470 -0.000 0.000 0.227 23 S C 2.801 177.288 174.600 -0.188 0.000 1.037 23 S CA 1.971 60.043 58.200 -0.214 0.000 1.024 23 S CB -0.404 62.676 63.200 -0.200 0.000 0.861 23 S HN 0.733 nan 8.310 nan 0.000 0.456 24 S N 1.826 117.436 115.700 -0.151 0.000 2.368 24 S HA 0.014 4.484 4.470 -0.000 0.000 0.224 24 S C 1.842 176.421 174.600 -0.034 0.000 1.029 24 S CA 0.798 58.965 58.200 -0.054 0.000 0.988 24 S CB -0.737 62.465 63.200 0.003 0.000 0.838 24 S HN 0.414 nan 8.310 nan 0.000 0.462 25 L N 1.050 122.168 121.223 -0.175 0.000 2.012 25 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 25 L C 2.927 179.660 176.870 -0.227 0.000 1.073 25 L CA 1.725 56.392 54.840 -0.288 0.000 0.748 25 L CB -0.447 41.296 42.059 -0.527 0.000 0.891 25 L HN 0.356 nan 8.230 nan 0.000 0.431 26 K N -0.430 119.829 120.400 -0.235 0.000 2.002 26 K HA -0.262 4.058 4.320 -0.000 0.000 0.209 26 K C 2.063 178.559 176.600 -0.173 0.000 1.048 26 K CA 1.548 57.715 56.287 -0.200 0.000 0.930 26 K CB -0.266 32.112 32.500 -0.203 0.000 0.714 26 K HN 0.273 nan 8.250 nan 0.000 0.438 27 Q N 0.476 120.156 119.800 -0.200 0.000 2.268 27 Q HA -0.216 4.124 4.340 -0.000 0.000 0.210 27 Q C 0.755 176.529 176.000 -0.376 0.000 0.988 27 Q CA 1.481 57.118 55.803 -0.277 0.000 0.883 27 Q CB 0.036 28.581 28.738 -0.321 0.000 0.911 27 Q HN 0.450 nan 8.270 nan 0.000 0.430 28 H N 0.193 119.196 119.070 -0.113 0.000 2.524 28 H HA 0.219 4.775 4.556 -0.000 0.000 0.299 28 H C -0.270 175.006 175.328 -0.086 0.000 1.074 28 H CA 0.030 56.026 56.048 -0.088 0.000 1.115 28 H CB 0.144 29.854 29.762 -0.087 0.000 1.522 28 H HN 0.248 nan 8.280 nan 0.000 0.543 29 R N 0.688 121.156 120.500 -0.052 0.000 3.127 29 R HA -0.146 4.194 4.340 -0.000 0.000 0.247 29 R C 0.207 176.470 176.300 -0.060 0.000 0.896 29 R CA 0.701 56.760 56.100 -0.068 0.000 0.624 29 R CB -1.987 28.280 30.300 -0.053 0.000 1.154 29 R HN 0.199 nan 8.270 nan 0.000 0.474 30 T N -1.016 113.488 114.554 -0.084 0.000 2.904 30 T HA 0.287 4.637 4.350 -0.000 0.000 0.290 30 T C 1.388 176.044 174.700 -0.074 0.000 1.018 30 T CA 0.020 62.093 62.100 -0.044 0.000 1.075 30 T CB 1.096 69.905 68.868 -0.099 0.000 0.986 30 T HN 0.425 nan 8.240 nan 0.000 0.523 31 S N 3.536 119.211 115.700 -0.041 0.000 2.540 31 S HA 0.309 4.779 4.470 -0.000 0.000 0.218 31 S C 0.806 175.374 174.600 -0.053 0.000 0.977 31 S CA -0.687 57.432 58.200 -0.135 0.000 0.918 31 S CB 0.156 63.269 63.200 -0.145 0.000 0.806 31 S HN 0.555 nan 8.310 nan 0.000 0.496 32 R N 1.695 122.207 120.500 0.020 0.000 2.527 32 R HA 0.515 4.855 4.340 -0.000 0.000 0.243 32 R C 0.279 176.613 176.300 0.056 0.000 1.206 32 R CA -0.571 55.528 56.100 -0.002 0.000 1.134 32 R CB 0.219 30.501 30.300 -0.030 0.000 1.347 32 R HN 0.296 nan 8.270 nan 0.000 0.580 33 R N 0.485 121.021 120.500 0.059 0.000 2.573 33 R HA 0.478 4.818 4.340 -0.000 0.000 0.272 33 R C -0.265 176.076 176.300 0.068 0.000 1.009 33 R CA -0.727 55.413 56.100 0.066 0.000 1.059 33 R CB 0.585 30.971 30.300 0.143 0.000 1.112 33 R HN 0.338 nan 8.270 nan 0.000 0.517 34 L N 1.700 122.938 121.223 0.024 0.000 2.316 34 L HA 0.506 4.846 4.340 -0.000 0.000 0.280 34 L C -0.192 176.822 176.870 0.240 0.000 1.006 34 L CA -0.682 54.160 54.840 0.003 0.000 0.836 34 L CB 1.666 43.493 42.059 -0.386 0.000 1.221 34 L HN 0.664 nan 8.230 nan 0.000 0.418 35 A N 3.397 126.381 122.820 0.274 0.000 2.337 35 A HA 0.859 5.179 4.320 -0.000 0.000 0.331 35 A C -1.063 176.649 177.584 0.214 0.000 1.137 35 A CA -0.625 51.573 52.037 0.268 0.000 0.807 35 A CB 2.307 21.372 19.000 0.108 0.000 1.250 35 A HN 0.433 nan 8.150 nan 0.000 0.468 36 V N 2.886 122.771 119.914 -0.048 0.000 2.733 36 V HA 0.541 4.661 4.120 -0.000 0.000 0.306 36 V C -1.389 174.595 176.094 -0.184 0.000 1.084 36 V CA -0.599 61.499 62.300 -0.337 0.000 0.905 36 V CB 1.543 32.715 31.823 -1.085 0.000 1.010 36 V HN 0.805 nan 8.190 nan 0.000 0.424 37 L N 6.587 127.750 121.223 -0.101 0.000 2.276 37 L HA 0.696 5.036 4.340 -0.000 0.000 0.286 37 L C 0.484 177.309 176.870 -0.075 0.000 1.061 37 L CA -0.078 54.741 54.840 -0.036 0.000 0.807 37 L CB 1.733 43.830 42.059 0.063 0.000 1.177 37 L HN 0.880 nan 8.230 nan 0.000 0.429 38 T N -1.157 113.350 114.554 -0.079 0.000 2.924 38 T HA 0.713 5.063 4.350 -0.000 0.000 0.291 38 T C -0.149 174.515 174.700 -0.059 0.000 1.045 38 T CA -0.690 61.360 62.100 -0.083 0.000 1.015 38 T CB 2.118 70.925 68.868 -0.102 0.000 1.103 38 T HN 0.602 nan 8.240 nan 0.000 0.496 39 T N -1.513 113.010 114.554 -0.052 0.000 2.942 39 T HA 0.584 4.934 4.350 -0.000 0.000 0.289 39 T C -2.149 172.529 174.700 -0.036 0.000 1.044 39 T CA -2.137 59.940 62.100 -0.039 0.000 1.023 39 T CB 1.252 70.104 68.868 -0.028 0.000 1.123 39 T HN 0.298 nan 8.240 nan 0.000 0.512 40 P HA -0.098 nan 4.420 nan 0.000 0.220 40 P C 1.404 178.694 177.300 -0.018 0.000 1.144 40 P CA 0.809 63.897 63.100 -0.020 0.000 0.800 40 P CB 0.095 31.787 31.700 -0.012 0.000 0.772 41 Q N -0.533 119.256 119.800 -0.018 0.000 2.364 41 Q HA -0.020 4.320 4.340 -0.000 0.000 0.207 41 Q C 0.165 176.153 176.000 -0.021 0.000 0.970 41 Q CA 0.575 56.369 55.803 -0.014 0.000 0.888 41 Q CB -0.702 28.029 28.738 -0.012 0.000 0.951 41 Q HN 0.058 nan 8.270 nan 0.000 0.469 42 V N 1.908 121.801 119.914 -0.034 0.000 2.488 42 V HA 0.151 4.271 4.120 -0.000 0.000 0.277 42 V C 0.232 176.303 176.094 -0.040 0.000 1.046 42 V CA -0.244 62.029 62.300 -0.045 0.000 0.986 42 V CB 0.813 32.595 31.823 -0.068 0.000 0.989 42 V HN 0.345 nan 8.190 nan 0.000 0.475 43 S N 3.274 118.953 115.700 -0.035 0.000 2.552 43 S HA -0.006 4.464 4.470 -0.000 0.000 0.289 43 S C 0.913 175.495 174.600 -0.030 0.000 1.304 43 S CA -0.345 57.840 58.200 -0.024 0.000 1.063 43 S CB 0.467 63.659 63.200 -0.015 0.000 0.848 43 S HN 0.742 nan 8.310 nan 0.000 0.499 44 D N 3.177 123.569 120.400 -0.014 0.000 2.149 44 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 44 D C 1.827 178.124 176.300 -0.006 0.000 1.001 44 D CA 2.141 56.137 54.000 -0.007 0.000 0.849 44 D CB -0.657 40.150 40.800 0.011 0.000 0.939 44 D HN 0.789 nan 8.370 nan 0.000 0.449 45 T N 1.170 115.730 114.554 0.010 0.000 2.643 45 T HA -0.217 4.133 4.350 -0.000 0.000 0.264 45 T C 1.938 176.570 174.700 -0.113 0.000 1.045 45 T CA 1.469 63.588 62.100 0.032 0.000 1.155 45 T CB -0.341 68.570 68.868 0.072 0.000 0.863 45 T HN 0.042 nan 8.240 nan 0.000 0.420 46 M N 1.374 120.903 119.600 -0.118 0.000 2.144 46 M HA -0.063 4.417 4.480 -0.000 0.000 0.260 46 M C 2.159 178.329 176.300 -0.217 0.000 1.067 46 M CA 1.517 56.705 55.300 -0.186 0.000 1.095 46 M CB -0.519 32.011 32.600 -0.117 0.000 1.365 46 M HN 0.052 nan 8.290 nan 0.000 0.406 47 R N -0.384 120.028 120.500 -0.146 0.000 2.120 47 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 47 R C 1.960 178.179 176.300 -0.136 0.000 1.123 47 R CA 1.489 57.513 56.100 -0.127 0.000 0.975 47 R CB -0.088 30.165 30.300 -0.078 0.000 0.866 47 R HN 0.418 nan 8.270 nan 0.000 0.446 48 K N -0.707 119.601 120.400 -0.153 0.000 2.296 48 K HA 0.013 4.333 4.320 -0.000 0.000 0.200 48 K C 1.843 178.267 176.600 -0.293 0.000 1.048 48 K CA 0.833 57.059 56.287 -0.102 0.000 0.966 48 K CB 0.188 32.749 32.500 0.102 0.000 0.754 48 K HN 0.165 nan 8.250 nan 0.000 0.466 49 A N 1.253 123.681 122.820 -0.653 0.000 1.929 49 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 49 A C 2.022 179.449 177.584 -0.262 0.000 1.176 49 A CA 0.882 52.470 52.037 -0.749 0.000 0.628 49 A CB -0.436 18.079 19.000 -0.809 0.000 0.816 49 A HN 0.136 nan 8.150 nan 0.000 0.444 50 L N -0.678 120.431 121.223 -0.189 0.000 2.079 50 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 50 L C 2.470 179.366 176.870 0.043 0.000 1.081 50 L CA 1.627 56.431 54.840 -0.060 0.000 0.752 50 L CB -0.448 41.511 42.059 -0.166 0.000 0.896 50 L HN 0.461 nan 8.230 nan 0.000 0.433 51 E N -0.258 119.939 120.200 -0.006 0.000 2.333 51 E HA -0.206 4.144 4.350 -0.000 0.000 0.198 51 E C 2.027 178.668 176.600 0.067 0.000 1.007 51 E CA 0.595 57.022 56.400 0.045 0.000 0.845 51 E CB 0.203 29.922 29.700 0.032 0.000 0.766 51 E HN 0.392 nan 8.360 nan 0.000 0.507 52 I N -0.211 120.391 120.570 0.053 0.000 2.277 52 I HA -0.158 4.012 4.170 -0.000 0.000 0.243 52 I C 2.199 178.338 176.117 0.035 0.000 1.094 52 I CA 0.885 62.221 61.300 0.060 0.000 1.393 52 I CB -0.954 37.092 38.000 0.076 0.000 1.078 52 I HN 0.023 nan 8.210 nan 0.000 0.417 53 V N 0.210 120.152 119.914 0.047 0.000 2.346 53 V HA -0.090 4.030 4.120 -0.000 0.000 0.244 53 V C 0.976 177.018 176.094 -0.086 0.000 1.037 53 V CA 0.879 63.166 62.300 -0.022 0.000 1.029 53 V CB -0.519 31.301 31.823 -0.005 0.000 0.663 53 V HN 0.004 nan 8.190 nan 0.000 0.454 54 F N 0.796 120.715 119.950 -0.052 0.000 2.371 54 F HA 0.277 4.804 4.527 -0.000 0.000 0.329 54 F C 1.457 177.251 175.800 -0.011 0.000 1.107 54 F CA -0.548 57.431 58.000 -0.035 0.000 1.137 54 F CB 0.350 39.328 39.000 -0.037 0.000 1.214 54 F HN -0.019 nan 8.300 nan 0.000 0.536 55 D N 0.358 120.849 120.400 0.151 0.000 2.120 55 D HA -0.061 4.579 4.640 -0.000 0.000 0.202 55 D C 0.177 176.563 176.300 0.143 0.000 0.972 55 D CA 1.339 55.408 54.000 0.116 0.000 0.837 55 D CB 0.174 41.035 40.800 0.101 0.000 0.989 55 D HN 0.539 nan 8.370 nan 0.000 0.469 56 E N -0.020 120.294 120.200 0.190 0.000 2.212 56 E HA 0.425 4.775 4.350 -0.000 0.000 0.268 56 E C -1.032 175.636 176.600 0.114 0.000 0.902 56 E CA -0.470 56.021 56.400 0.151 0.000 0.779 56 E CB 3.209 33.023 29.700 0.191 0.000 1.172 56 E HN -0.278 nan 8.360 nan 0.000 0.409 57 V N 4.482 124.427 119.914 0.052 0.000 2.384 57 V HA 0.193 4.313 4.120 -0.000 0.000 0.257 57 V C -0.460 175.622 176.094 -0.019 0.000 0.969 57 V CA -0.505 61.784 62.300 -0.018 0.000 0.910 57 V CB -0.074 31.727 31.823 -0.037 0.000 1.150 57 V HN 0.574 nan 8.190 nan 0.000 0.481 58 I N 2.134 122.703 120.570 -0.002 0.000 2.683 58 I HA 0.128 4.298 4.170 -0.000 0.000 0.286 58 I C 1.040 177.136 176.117 -0.036 0.000 1.175 58 I CA 1.310 62.607 61.300 -0.004 0.000 1.429 58 I CB 0.629 38.645 38.000 0.027 0.000 1.371 58 I HN 0.351 nan 8.210 nan 0.000 0.569 59 T N 6.114 120.642 114.554 -0.044 0.000 2.767 59 T HA 0.565 4.915 4.350 -0.000 0.000 0.284 59 T C -0.358 174.290 174.700 -0.087 0.000 0.973 59 T CA -0.475 61.590 62.100 -0.058 0.000 0.996 59 T CB 0.910 69.749 68.868 -0.048 0.000 0.927 59 T HN 0.244 nan 8.240 nan 0.000 0.456 60 V N 3.497 123.349 119.914 -0.103 0.000 2.487 60 V HA 0.519 4.639 4.120 -0.000 0.000 0.298 60 V C -0.563 175.466 176.094 -0.109 0.000 1.028 60 V CA -0.837 61.357 62.300 -0.177 0.000 0.860 60 V CB 1.856 33.539 31.823 -0.234 0.000 0.991 60 V HN 0.842 nan 8.190 nan 0.000 0.427 61 D N 3.657 123.998 120.400 -0.098 0.000 2.375 61 D HA 0.316 4.956 4.640 -0.000 0.000 0.259 61 D C 0.931 177.241 176.300 0.017 0.000 1.235 61 D CA -0.508 53.475 54.000 -0.029 0.000 0.924 61 D CB 1.057 41.842 40.800 -0.025 0.000 1.143 61 D HN 0.520 nan 8.370 nan 0.000 0.529 62 I N 0.020 120.633 120.570 0.071 0.000 2.756 62 I HA -0.088 4.082 4.170 -0.000 0.000 0.262 62 I C 1.266 177.538 176.117 0.258 0.000 1.225 62 I CA 0.535 61.938 61.300 0.173 0.000 1.472 62 I CB -0.132 37.984 38.000 0.193 0.000 1.094 62 I HN 0.257 nan 8.210 nan 0.000 0.454 63 L N 0.843 122.169 121.223 0.172 0.000 2.217 63 L HA -0.026 4.314 4.340 -0.000 0.000 0.211 63 L C 1.111 178.050 176.870 0.116 0.000 1.107 63 L CA 0.580 55.548 54.840 0.213 0.000 0.783 63 L CB -0.721 41.402 42.059 0.106 0.000 0.919 63 L HN 0.336 nan 8.230 nan 0.000 0.442 64 D N 0.295 120.696 120.400 0.002 0.000 2.401 64 D HA -0.041 4.599 4.640 -0.000 0.000 0.254 64 D C 1.042 177.108 176.300 -0.390 0.000 1.192 64 D CA 0.184 54.105 54.000 -0.133 0.000 0.885 64 D CB 1.469 42.228 40.800 -0.069 0.000 1.147 64 D HN -0.005 nan 8.370 nan 0.000 0.478 65 S N 2.673 118.019 115.700 -0.591 0.000 2.440 65 S HA -0.125 4.345 4.470 -0.000 0.000 0.240 65 S C 1.826 176.233 174.600 -0.320 0.000 1.014 65 S CA 0.946 58.668 58.200 -0.796 0.000 0.980 65 S CB 0.046 63.018 63.200 -0.380 0.000 0.775 65 S HN 0.704 nan 8.310 nan 0.000 0.499 66 G N 0.902 109.598 108.800 -0.173 0.000 2.623 66 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.214 66 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.214 66 G C 0.233 175.138 174.900 0.009 0.000 1.138 66 G CA -0.189 44.877 45.100 -0.056 0.000 0.794 66 G HN 0.404 nan 8.290 nan 0.000 0.535 67 D N 0.930 121.344 120.400 0.024 0.000 2.390 67 D HA 0.076 4.716 4.640 -0.000 0.000 0.249 67 D C 1.925 178.353 176.300 0.215 0.000 1.144 67 D CA 0.384 54.460 54.000 0.126 0.000 0.880 67 D CB 1.392 42.276 40.800 0.139 0.000 1.182 67 D HN 0.155 nan 8.370 nan 0.000 0.451 68 S N 3.556 119.417 115.700 0.268 0.000 2.372 68 S HA -0.287 4.183 4.470 -0.000 0.000 0.227 68 S C 1.992 176.740 174.600 0.247 0.000 1.044 68 S CA 1.342 59.709 58.200 0.279 0.000 1.050 68 S CB -0.434 63.010 63.200 0.406 0.000 0.901 68 S HN 0.604 nan 8.310 nan 0.000 0.447 69 A N 1.683 124.690 122.820 0.312 0.000 1.930 69 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 69 A C 1.860 179.535 177.584 0.153 0.000 1.175 69 A CA 1.767 53.919 52.037 0.192 0.000 0.627 69 A CB -1.264 17.891 19.000 0.258 0.000 0.815 69 A HN 0.658 nan 8.150 nan 0.000 0.443 70 H N 0.178 119.312 119.070 0.106 0.000 2.280 70 H HA -0.261 4.295 4.556 0.000 0.000 0.284 70 H C 1.714 177.061 175.328 0.031 0.000 1.108 70 H CA 2.621 58.707 56.048 0.062 0.000 1.163 70 H CB -0.590 29.205 29.762 0.056 0.000 1.358 70 H HN 0.347 nan 8.280 nan 0.000 0.505 71 L N -0.809 120.461 121.223 0.078 0.000 2.151 71 L HA -0.291 4.049 4.340 -0.000 0.000 0.215 71 L C 2.455 179.279 176.870 -0.076 0.000 1.084 71 L CA 2.025 56.859 54.840 -0.010 0.000 0.764 71 L CB -0.517 41.564 42.059 0.037 0.000 0.891 71 L HN 0.511 nan 8.230 nan 0.000 0.435 72 T N -0.576 113.939 114.554 -0.064 0.000 2.851 72 T HA -0.143 4.206 4.350 -0.000 0.000 0.262 72 T C 1.756 176.398 174.700 -0.098 0.000 1.043 72 T CA 0.908 62.957 62.100 -0.085 0.000 1.140 72 T CB -0.260 68.557 68.868 -0.086 0.000 0.872 72 T HN 0.157 nan 8.240 nan 0.000 0.446 73 L N 1.180 122.339 121.223 -0.105 0.000 2.129 73 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 73 L C 2.118 178.903 176.870 -0.142 0.000 1.087 73 L CA 1.662 56.435 54.840 -0.111 0.000 0.757 73 L CB -0.792 41.200 42.059 -0.112 0.000 0.896 73 L HN 0.148 nan 8.230 nan 0.000 0.434 74 M N -0.509 118.973 119.600 -0.197 0.000 2.065 74 M HA -0.219 4.261 4.480 -0.000 0.000 0.259 74 M C 2.337 178.576 176.300 -0.101 0.000 1.069 74 M CA 1.959 57.161 55.300 -0.164 0.000 1.110 74 M CB -1.098 31.403 32.600 -0.165 0.000 1.328 74 M HN 0.263 nan 8.290 nan 0.000 0.405 75 K N 0.874 121.218 120.400 -0.093 0.000 2.097 75 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 75 K C 0.281 176.840 176.600 -0.068 0.000 1.049 75 K CA 1.306 57.548 56.287 -0.076 0.000 0.933 75 K CB 0.161 32.611 32.500 -0.082 0.000 0.717 75 K HN 0.251 nan 8.250 nan 0.000 0.442 76 R N -0.248 120.209 120.500 -0.071 0.000 2.629 76 R HA 0.209 4.549 4.340 -0.000 0.000 0.275 76 R C -2.371 173.896 176.300 -0.056 0.000 1.719 76 R CA -1.558 54.506 56.100 -0.060 0.000 1.472 76 R CB 1.400 31.663 30.300 -0.062 0.000 1.237 76 R HN 0.044 nan 8.270 nan 0.000 0.589 77 P HA -0.250 nan 4.420 nan 0.000 0.218 77 P C 1.144 178.425 177.300 -0.032 0.000 1.146 77 P CA 1.147 64.222 63.100 -0.043 0.000 0.813 77 P CB 0.329 32.007 31.700 -0.037 0.000 0.778 78 E N 0.176 120.357 120.200 -0.032 0.000 2.418 78 E HA -0.105 4.245 4.350 -0.000 0.000 0.197 78 E C 1.008 177.590 176.600 -0.030 0.000 1.026 78 E CA 0.766 57.150 56.400 -0.027 0.000 0.862 78 E CB -0.942 28.741 29.700 -0.028 0.000 0.799 78 E HN 0.331 nan 8.360 nan 0.000 0.518 79 L N 1.455 122.656 121.223 -0.036 0.000 2.928 79 L HA 0.302 4.642 4.340 -0.000 0.000 0.236 79 L C 1.724 178.582 176.870 -0.018 0.000 1.290 79 L CA -0.054 54.765 54.840 -0.036 0.000 1.099 79 L CB 0.071 42.100 42.059 -0.050 0.000 1.437 79 L HN 0.119 nan 8.230 nan 0.000 0.493 80 G N 0.269 109.063 108.800 -0.010 0.000 2.453 80 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.215 80 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.215 80 G C 1.420 176.333 174.900 0.021 0.000 1.201 80 G CA 0.736 45.841 45.100 0.008 0.000 0.784 80 G HN 0.193 nan 8.290 nan 0.000 0.545 81 V N 1.150 121.067 119.914 0.005 0.000 2.407 81 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 81 V C 3.144 179.251 176.094 0.022 0.000 1.055 81 V CA 2.287 64.591 62.300 0.006 0.000 1.049 81 V CB -1.001 30.809 31.823 -0.023 0.000 0.662 81 V HN 0.396 nan 8.190 nan 0.000 0.455 82 T N 0.746 115.303 114.554 0.004 0.000 2.674 82 T HA -0.140 4.210 4.350 -0.000 0.000 0.265 82 T C 1.875 176.588 174.700 0.022 0.000 1.039 82 T CA 1.631 63.728 62.100 -0.005 0.000 1.150 82 T CB -0.330 68.515 68.868 -0.039 0.000 0.864 82 T HN 0.329 nan 8.240 nan 0.000 0.427 83 L N 0.678 121.920 121.223 0.032 0.000 2.141 83 L HA -0.085 4.255 4.340 -0.000 0.000 0.209 83 L C 2.850 179.832 176.870 0.186 0.000 1.094 83 L CA 1.038 55.917 54.840 0.065 0.000 0.763 83 L CB -1.057 41.034 42.059 0.054 0.000 0.908 83 L HN 0.302 nan 8.230 nan 0.000 0.437 84 T N -0.525 114.144 114.554 0.192 0.000 2.821 84 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 84 T C 1.957 176.811 174.700 0.257 0.000 1.046 84 T CA 1.312 63.574 62.100 0.269 0.000 1.139 84 T CB -0.010 68.939 68.868 0.134 0.000 0.871 84 T HN 0.257 nan 8.240 nan 0.000 0.454 85 K N 0.875 121.366 120.400 0.152 0.000 2.103 85 K HA 0.075 4.395 4.320 -0.000 0.000 0.204 85 K C 2.095 178.755 176.600 0.101 0.000 1.052 85 K CA 0.806 57.148 56.287 0.092 0.000 0.945 85 K CB -0.243 32.248 32.500 -0.016 0.000 0.722 85 K HN 0.278 nan 8.250 nan 0.000 0.443 86 L N 0.325 121.648 121.223 0.166 0.000 2.349 86 L HA -0.172 4.167 4.340 -0.000 0.000 0.220 86 L C 1.671 178.787 176.870 0.410 0.000 1.130 86 L CA 1.061 56.088 54.840 0.312 0.000 0.791 86 L CB -0.555 41.616 42.059 0.187 0.000 0.918 86 L HN 0.332 nan 8.230 nan 0.000 0.444 87 H N -0.818 118.425 119.070 0.288 0.000 2.560 87 H HA -0.152 4.404 4.556 -0.000 0.000 0.283 87 H C 2.386 177.796 175.328 0.138 0.000 1.028 87 H CA 1.294 57.398 56.048 0.093 0.000 1.221 87 H CB -0.115 29.676 29.762 0.048 0.000 1.363 87 H HN 0.618 nan 8.280 nan 0.000 0.594 88 C N -1.162 118.326 119.300 0.314 0.000 2.419 88 C HA -0.141 4.319 4.460 -0.000 0.000 0.281 88 C C 2.370 177.613 174.990 0.423 0.000 1.336 88 C CA -0.166 59.038 59.018 0.311 0.000 1.770 88 C CB -1.126 26.698 27.740 0.140 0.000 1.929 88 C HN 0.666 nan 8.230 nan 0.000 0.509 89 W N 1.578 123.101 121.300 0.371 0.000 2.595 89 W HA 0.072 4.732 4.660 -0.000 0.000 0.257 89 W C 2.132 178.737 176.519 0.143 0.000 1.267 89 W CA 1.103 58.683 57.345 0.392 0.000 1.300 89 W CB -0.392 29.284 29.460 0.360 0.000 1.120 89 W HN 0.404 nan 8.180 nan 0.000 0.618 90 S N 0.373 116.172 115.700 0.166 0.000 2.593 90 S HA 0.106 4.576 4.470 -0.000 0.000 0.217 90 S C 0.961 175.612 174.600 0.085 0.000 0.966 90 S CA 0.088 58.293 58.200 0.009 0.000 0.914 90 S CB -0.196 62.873 63.200 -0.219 0.000 0.776 90 S HN 0.032 nan 8.310 nan 0.000 0.523 91 L N 3.190 124.506 121.223 0.156 0.000 2.437 91 L HA 0.104 4.444 4.340 -0.000 0.000 0.243 91 L C 1.622 178.577 176.870 0.141 0.000 1.346 91 L CA -0.186 54.763 54.840 0.181 0.000 1.233 91 L CB -0.788 41.461 42.059 0.317 0.000 1.436 91 L HN 0.285 nan 8.230 nan 0.000 0.416 92 T N -3.418 111.174 114.554 0.063 0.000 3.155 92 T HA -0.170 4.180 4.350 -0.000 0.000 0.264 92 T C 1.602 176.265 174.700 -0.060 0.000 1.160 92 T CA 0.432 62.547 62.100 0.024 0.000 1.075 92 T CB -0.110 68.775 68.868 0.028 0.000 0.921 92 T HN 0.613 nan 8.240 nan 0.000 0.533 93 Q N 0.055 119.751 119.800 -0.173 0.000 2.515 93 Q HA 0.020 4.360 4.340 -0.000 0.000 0.212 93 Q C -0.494 175.163 176.000 -0.572 0.000 0.970 93 Q CA 0.443 56.021 55.803 -0.375 0.000 0.941 93 Q CB -0.605 27.836 28.738 -0.494 0.000 0.998 93 Q HN 0.696 nan 8.270 nan 0.000 0.518 94 Y N 0.231 120.510 120.300 -0.034 0.000 2.485 94 Y HA 0.207 4.757 4.550 0.000 0.000 0.345 94 Y C 1.364 177.220 175.900 -0.075 0.000 0.998 94 Y CA -0.372 57.693 58.100 -0.059 0.000 1.059 94 Y CB 2.056 40.473 38.460 -0.072 0.000 1.234 94 Y HN 0.043 nan 8.280 nan 0.000 0.461 95 S N 0.732 116.481 115.700 0.081 0.000 2.439 95 S HA 0.127 4.597 4.470 -0.000 0.000 0.224 95 S C 0.234 174.831 174.600 -0.004 0.000 1.029 95 S CA 0.275 58.489 58.200 0.024 0.000 0.946 95 S CB 0.307 63.516 63.200 0.016 0.000 0.797 95 S HN 0.632 nan 8.310 nan 0.000 0.504 96 K N -0.387 120.013 120.400 0.000 0.000 2.557 96 K HA 0.552 4.872 4.320 -0.000 0.000 0.257 96 K C -2.042 174.562 176.600 0.007 0.000 0.933 96 K CA -0.741 55.523 56.287 -0.039 0.000 0.820 96 K CB 1.692 34.237 32.500 0.076 0.000 1.330 96 K HN 0.332 nan 8.250 nan 0.000 0.432 97 C N 1.680 120.862 119.300 -0.197 0.000 2.971 97 C HA 0.666 5.126 4.460 -0.000 0.000 0.310 97 C C -0.736 174.179 174.990 -0.126 0.000 1.285 97 C CA -0.880 58.078 59.018 -0.099 0.000 1.593 97 C CB 1.550 29.192 27.740 -0.163 0.000 2.076 97 C HN 0.528 nan 8.230 nan 0.000 0.472 98 V N 1.632 121.310 119.914 -0.393 0.000 2.378 98 V HA 0.383 4.503 4.120 -0.000 0.000 0.288 98 V C -0.627 175.237 176.094 -0.384 0.000 1.016 98 V CA -0.146 61.834 62.300 -0.534 0.000 0.840 98 V CB 1.099 32.331 31.823 -0.985 0.000 0.994 98 V HN 0.734 nan 8.190 nan 0.000 0.431 99 F N 6.207 125.749 119.950 -0.680 0.000 2.385 99 F HA 0.737 5.264 4.527 -0.000 0.000 0.336 99 F C 0.067 175.511 175.800 -0.593 0.000 1.100 99 F CA -0.331 57.204 58.000 -0.775 0.000 1.116 99 F CB 1.189 39.264 39.000 -1.542 0.000 1.166 99 F HN 0.354 nan 8.300 nan 0.000 0.511 100 M N 5.282 124.365 119.600 -0.861 0.000 2.206 100 M HA 0.192 4.672 4.480 -0.000 0.000 0.272 100 M C -1.291 174.773 176.300 -0.393 0.000 1.012 100 M CA -0.867 54.187 55.300 -0.409 0.000 0.986 100 M CB 1.702 34.186 32.600 -0.193 0.000 1.740 100 M HN 0.440 nan 8.290 nan 0.000 0.472 101 D N 1.617 121.965 120.400 -0.086 0.000 2.419 101 D HA 0.098 4.738 4.640 -0.000 0.000 0.236 101 D C 0.976 177.352 176.300 0.127 0.000 1.165 101 D CA 0.285 54.348 54.000 0.104 0.000 0.882 101 D CB 1.128 42.068 40.800 0.234 0.000 1.201 101 D HN 0.784 nan 8.370 nan 0.000 0.443 102 A N 1.801 124.762 122.820 0.236 0.000 2.125 102 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 102 A C 0.890 178.735 177.584 0.435 0.000 1.156 102 A CA 1.139 53.353 52.037 0.295 0.000 0.671 102 A CB -0.214 18.980 19.000 0.324 0.000 0.794 102 A HN 0.548 nan 8.150 nan 0.000 0.459 103 D N 0.240 120.920 120.400 0.468 0.000 2.690 103 D HA 0.127 4.767 4.640 -0.000 0.000 0.236 103 D C 0.431 176.994 176.300 0.437 0.000 1.218 103 D CA 0.476 54.736 54.000 0.435 0.000 0.829 103 D CB -0.899 40.075 40.800 0.290 0.000 1.009 103 D HN 0.343 nan 8.370 nan 0.000 0.482 104 T N -2.819 111.948 114.554 0.356 0.000 2.926 104 T HA 0.688 5.038 4.350 -0.000 0.000 0.289 104 T C -0.433 174.428 174.700 0.269 0.000 1.054 104 T CA -1.088 61.148 62.100 0.226 0.000 1.015 104 T CB 2.228 71.120 68.868 0.039 0.000 1.167 104 T HN 0.142 nan 8.240 nan 0.000 0.526 105 L N 1.135 122.444 121.223 0.144 0.000 2.493 105 L HA 0.613 4.952 4.340 -0.000 0.000 0.265 105 L C -1.511 175.364 176.870 0.008 0.000 0.954 105 L CA -1.078 53.861 54.840 0.167 0.000 0.844 105 L CB 2.193 44.478 42.059 0.377 0.000 1.302 105 L HN 0.634 nan 8.230 nan 0.000 0.405 106 V N 5.623 125.528 119.914 -0.015 0.000 2.432 106 V HA 0.185 4.305 4.120 -0.000 0.000 0.275 106 V C 0.519 176.529 176.094 -0.139 0.000 1.043 106 V CA -0.320 61.917 62.300 -0.105 0.000 0.925 106 V CB 1.551 33.294 31.823 -0.133 0.000 0.985 106 V HN 0.621 nan 8.190 nan 0.000 0.466 107 L N 4.474 125.549 121.223 -0.246 0.000 2.640 107 L HA 0.627 4.967 4.340 -0.000 0.000 0.230 107 L C 0.700 177.191 176.870 -0.631 0.000 1.123 107 L CA 0.620 55.318 54.840 -0.237 0.000 0.900 107 L CB -0.195 41.827 42.059 -0.062 0.000 1.146 107 L HN 0.822 nan 8.230 nan 0.000 0.484 108 A N -1.085 121.222 122.820 -0.856 0.000 2.566 108 A HA 0.443 4.763 4.320 -0.000 0.000 0.290 108 A C -0.868 176.462 177.584 -0.423 0.000 1.071 108 A CA -0.758 50.849 52.037 -0.717 0.000 0.658 108 A CB 0.367 19.201 19.000 -0.276 0.000 1.285 108 A HN 0.016 nan 8.150 nan 0.000 0.427 109 N N 0.083 118.697 118.700 -0.143 0.000 2.454 109 N HA 0.289 5.029 4.740 -0.000 0.000 0.260 109 N C 0.494 176.025 175.510 0.035 0.000 1.218 109 N CA 0.775 53.824 53.050 -0.002 0.000 0.904 109 N CB 0.083 38.608 38.487 0.064 0.000 1.065 109 N HN 0.705 nan 8.380 nan 0.000 0.462 110 I N -0.985 119.652 120.570 0.112 0.000 3.817 110 I HA 0.353 4.523 4.170 -0.000 0.000 0.325 110 I C 0.041 176.340 176.117 0.304 0.000 1.550 110 I CA -0.418 61.020 61.300 0.229 0.000 1.100 110 I CB 0.461 38.616 38.000 0.258 0.000 1.216 110 I HN 0.303 nan 8.210 nan 0.000 0.481 111 D N 2.994 123.586 120.400 0.319 0.000 2.271 111 D HA -0.204 4.436 4.640 -0.000 0.000 0.207 111 D C 1.531 178.042 176.300 0.352 0.000 0.983 111 D CA 1.742 56.001 54.000 0.431 0.000 0.878 111 D CB -0.016 40.977 40.800 0.322 0.000 0.920 111 D HN 0.674 nan 8.370 nan 0.000 0.479 112 D N 0.250 120.783 120.400 0.222 0.000 2.378 112 D HA -0.124 4.515 4.640 -0.000 0.000 0.227 112 D C 2.007 178.335 176.300 0.046 0.000 1.012 112 D CA 0.034 54.126 54.000 0.154 0.000 0.905 112 D CB -0.382 40.504 40.800 0.143 0.000 0.895 112 D HN 0.291 nan 8.370 nan 0.000 0.532 113 L N -0.689 120.499 121.223 -0.059 0.000 2.376 113 L HA -0.005 4.335 4.340 -0.000 0.000 0.219 113 L C 1.630 178.296 176.870 -0.340 0.000 1.133 113 L CA 0.423 55.081 54.840 -0.302 0.000 0.816 113 L CB -0.369 41.428 42.059 -0.437 0.000 0.933 113 L HN -0.083 nan 8.230 nan 0.000 0.449 114 F N 0.087 119.985 119.950 -0.086 0.000 2.771 114 F HA -0.100 4.427 4.527 0.000 0.000 0.299 114 F C 2.055 177.825 175.800 -0.050 0.000 1.177 114 F CA 0.611 58.558 58.000 -0.088 0.000 1.450 114 F CB -0.188 38.764 39.000 -0.079 0.000 1.114 114 F HN 0.122 nan 8.300 nan 0.000 0.587 115 E N -0.351 119.892 120.200 0.071 0.000 2.442 115 E HA 0.011 4.361 4.350 -0.000 0.000 0.195 115 E C 0.856 177.466 176.600 0.017 0.000 1.030 115 E CA 0.034 56.466 56.400 0.053 0.000 0.869 115 E CB 0.322 30.047 29.700 0.043 0.000 0.857 115 E HN 0.229 nan 8.360 nan 0.000 0.505 116 R N 1.077 121.562 120.500 -0.026 0.000 2.553 116 R HA 0.361 4.701 4.340 -0.000 0.000 0.263 116 R C 0.157 176.459 176.300 0.003 0.000 1.066 116 R CA -0.115 55.971 56.100 -0.024 0.000 1.135 116 R CB 0.616 30.874 30.300 -0.070 0.000 1.148 116 R HN 0.046 nan 8.270 nan 0.000 0.558 117 E N 0.353 120.569 120.200 0.027 0.000 2.299 117 E HA 0.157 4.507 4.350 -0.000 0.000 0.260 117 E C -0.980 175.667 176.600 0.078 0.000 0.944 117 E CA -1.125 55.309 56.400 0.057 0.000 0.815 117 E CB 0.861 30.605 29.700 0.072 0.000 1.252 117 E HN 0.300 nan 8.360 nan 0.000 0.418 118 E N 1.731 122.006 120.200 0.125 0.000 3.601 118 E HA -0.188 4.162 4.350 -0.000 0.000 0.255 118 E C -0.598 176.073 176.600 0.118 0.000 0.855 118 E CA 0.328 56.841 56.400 0.188 0.000 0.956 118 E CB -0.257 29.625 29.700 0.303 0.000 0.892 118 E HN 0.474 nan 8.360 nan 0.000 0.575 119 L N 3.281 124.469 121.223 -0.058 0.000 3.423 119 L HA -0.233 4.107 4.340 -0.000 0.000 0.671 119 L C -1.084 175.675 176.870 -0.185 0.000 1.083 119 L CA 1.103 55.733 54.840 -0.352 0.000 1.201 119 L CB -1.717 39.894 42.059 -0.747 0.000 1.578 119 L HN 0.536 nan 8.230 nan 0.000 0.839 120 S N 1.553 117.162 115.700 -0.152 0.000 2.552 120 S HA 0.926 5.396 4.470 -0.000 0.000 0.314 120 S C 0.207 174.723 174.600 -0.140 0.000 1.099 120 S CA 0.110 58.290 58.200 -0.033 0.000 1.070 120 S CB 2.005 65.195 63.200 -0.016 0.000 0.998 120 S HN 0.927 nan 8.310 nan 0.000 0.474 121 A N 2.113 124.847 122.820 -0.143 0.000 2.583 121 A HA 0.966 5.285 4.320 -0.000 0.000 0.289 121 A C -0.877 176.706 177.584 -0.001 0.000 1.151 121 A CA -0.687 51.241 52.037 -0.182 0.000 0.695 121 A CB 0.682 19.411 19.000 -0.452 0.000 1.290 121 A HN 0.967 nan 8.150 nan 0.000 0.419 122 A N 0.578 123.431 122.820 0.055 0.000 2.269 122 A HA 0.881 5.201 4.320 -0.000 0.000 0.319 122 A C -2.585 175.100 177.584 0.168 0.000 1.110 122 A CA -1.804 50.362 52.037 0.216 0.000 0.847 122 A CB 0.238 19.399 19.000 0.269 0.000 1.161 122 A HN 0.582 nan 8.150 nan 0.000 0.497 123 P HA 0.194 nan 4.420 nan 0.000 0.276 123 P C -1.138 176.314 177.300 0.253 0.000 1.244 123 P CA -0.082 63.191 63.100 0.288 0.000 0.801 123 P CB 0.743 32.671 31.700 0.379 0.000 1.006 124 D N 1.472 121.983 120.400 0.185 0.000 2.232 124 D HA 0.236 4.876 4.640 -0.000 0.000 0.242 124 D C -1.611 174.788 176.300 0.165 0.000 1.093 124 D CA -2.456 51.660 54.000 0.192 0.000 0.845 124 D CB 0.697 41.585 40.800 0.147 0.000 1.124 124 D HN 0.064 nan 8.370 nan 0.000 0.467 125 P HA -0.035 nan 4.420 nan 0.000 0.221 125 P C 1.038 178.388 177.300 0.083 0.000 1.145 125 P CA 0.839 63.988 63.100 0.083 0.000 0.795 125 P CB 0.300 32.083 31.700 0.139 0.000 0.775 126 G N -1.673 107.203 108.800 0.128 0.000 2.616 126 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.215 126 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.215 126 G C -0.205 174.828 174.900 0.221 0.000 1.284 126 G CA 0.059 45.254 45.100 0.158 0.000 0.823 126 G HN 0.256 nan 8.290 nan 0.000 0.569 127 W N 3.262 124.589 121.300 0.045 0.000 2.374 127 W HA 0.384 5.043 4.660 -0.000 0.000 0.302 127 W C -1.906 174.660 176.519 0.078 0.000 0.942 127 W CA -2.298 55.074 57.345 0.045 0.000 1.666 127 W CB 1.307 30.787 29.460 0.034 0.000 1.593 127 W HN 0.185 nan 8.180 nan 0.000 0.412 128 P HA -0.201 nan 4.420 nan 0.000 0.229 128 P C 0.450 177.910 177.300 0.268 0.000 1.147 128 P CA 1.351 64.532 63.100 0.135 0.000 0.766 128 P CB 0.293 32.007 31.700 0.023 0.000 0.775 129 D N -1.322 119.255 120.400 0.295 0.000 2.368 129 D HA 0.106 4.746 4.640 -0.000 0.000 0.218 129 D C 0.018 176.677 176.300 0.600 0.000 1.112 129 D CA 0.036 54.299 54.000 0.439 0.000 0.834 129 D CB -0.076 40.905 40.800 0.302 0.000 0.953 129 D HN 0.136 nan 8.370 nan 0.000 0.505 130 C N 0.669 120.256 119.300 0.478 0.000 2.561 130 C HA 0.590 5.050 4.460 -0.000 0.000 0.319 130 C C -0.312 174.605 174.990 -0.122 0.000 1.198 130 C CA -1.141 57.985 59.018 0.180 0.000 1.665 130 C CB 0.463 28.289 27.740 0.144 0.000 2.258 130 C HN 0.235 nan 8.230 nan 0.000 0.493 131 F N 1.140 120.790 119.950 -0.501 0.000 2.397 131 F HA 0.457 4.984 4.527 -0.000 0.000 0.331 131 F C 0.165 175.769 175.800 -0.326 0.000 1.090 131 F CA -0.964 56.534 58.000 -0.836 0.000 1.065 131 F CB 0.429 38.499 39.000 -1.550 0.000 1.184 131 F HN 0.576 nan 8.300 nan 0.000 0.499 132 N N 1.700 120.411 118.700 0.018 0.000 2.411 132 N HA 0.001 4.741 4.740 -0.000 0.000 0.259 132 N C 0.538 176.157 175.510 0.181 0.000 1.103 132 N CA 0.128 53.230 53.050 0.087 0.000 0.954 132 N CB 0.972 39.559 38.487 0.166 0.000 1.085 132 N HN 0.886 nan 8.380 nan 0.000 0.485 133 S N 2.139 117.932 115.700 0.154 0.000 2.803 133 S HA 0.007 4.477 4.470 -0.000 0.000 0.226 133 S C 1.528 176.305 174.600 0.294 0.000 0.962 133 S CA 0.065 58.443 58.200 0.297 0.000 0.968 133 S CB -0.144 63.148 63.200 0.152 0.000 0.786 133 S HN 0.641 nan 8.310 nan 0.000 0.527 134 G N 0.456 109.323 108.800 0.111 0.000 2.464 134 G HA2 0.248 4.208 3.960 -0.000 0.000 0.217 134 G HA3 0.248 4.208 3.960 -0.000 0.000 0.217 134 G C 0.177 174.986 174.900 -0.152 0.000 1.138 134 G CA 0.442 45.442 45.100 -0.166 0.000 0.793 134 G HN 0.532 nan 8.290 nan 0.000 0.539 135 V N 0.828 120.705 119.914 -0.062 0.000 2.610 135 V HA 0.563 4.683 4.120 -0.000 0.000 0.298 135 V C -1.318 174.757 176.094 -0.031 0.000 1.067 135 V CA -0.862 61.364 62.300 -0.124 0.000 0.894 135 V CB 1.305 33.062 31.823 -0.109 0.000 1.015 135 V HN 0.350 nan 8.190 nan 0.000 0.432 136 F N 3.418 123.287 119.950 -0.135 0.000 2.631 136 F HA 0.934 5.461 4.527 -0.000 0.000 0.308 136 F C -1.135 174.521 175.800 -0.240 0.000 1.097 136 F CA -1.405 56.452 58.000 -0.238 0.000 0.952 136 F CB 1.611 40.417 39.000 -0.324 0.000 1.307 136 F HN 0.127 nan 8.300 nan 0.000 0.450 137 V N 3.295 123.224 119.914 0.025 0.000 2.398 137 V HA 0.585 4.705 4.120 -0.000 0.000 0.286 137 V C -0.732 175.468 176.094 0.176 0.000 1.026 137 V CA -0.720 61.567 62.300 -0.022 0.000 0.868 137 V CB 0.800 32.523 31.823 -0.166 0.000 0.982 137 V HN 0.946 nan 8.190 nan 0.000 0.443 138 Y N 2.237 122.471 120.300 -0.110 0.000 2.677 138 Y HA 0.814 5.364 4.550 -0.000 0.000 0.334 138 Y C -0.786 175.086 175.900 -0.047 0.000 1.154 138 Y CA -1.508 56.544 58.100 -0.080 0.000 1.070 138 Y CB 2.011 40.302 38.460 -0.282 0.000 1.294 138 Y HN 0.390 nan 8.280 nan 0.000 0.475 139 Q N 3.532 123.284 119.800 -0.080 0.000 2.368 139 Q HA 0.405 4.745 4.340 -0.000 0.000 0.263 139 Q C -2.708 173.238 176.000 -0.090 0.000 1.009 139 Q CA -2.501 53.229 55.803 -0.121 0.000 0.818 139 Q CB 1.899 30.688 28.738 0.085 0.000 1.239 139 Q HN 0.359 nan 8.270 nan 0.000 0.464 140 P HA -0.058 nan 4.420 nan 0.000 0.265 140 P C -0.760 176.659 177.300 0.198 0.000 1.193 140 P CA 0.204 63.288 63.100 -0.026 0.000 0.765 140 P CB 1.000 32.660 31.700 -0.066 0.000 0.823 141 S N 2.269 118.192 115.700 0.372 0.000 2.605 141 S HA 0.091 4.561 4.470 -0.000 0.000 0.279 141 S C 0.460 175.223 174.600 0.272 0.000 1.166 141 S CA -0.705 57.659 58.200 0.273 0.000 0.975 141 S CB 1.081 64.439 63.200 0.263 0.000 1.111 141 S HN 0.174 nan 8.310 nan 0.000 0.465 142 V N 4.937 124.968 119.914 0.196 0.000 2.568 142 V HA -0.093 4.027 4.120 -0.000 0.000 0.253 142 V C 1.774 177.988 176.094 0.200 0.000 1.072 142 V CA 2.754 65.178 62.300 0.206 0.000 1.084 142 V CB -0.499 31.410 31.823 0.142 0.000 0.676 142 V HN 0.931 nan 8.190 nan 0.000 0.469 143 E N -0.325 119.956 120.200 0.136 0.000 2.016 143 E HA -0.147 4.203 4.350 -0.000 0.000 0.190 143 E C 2.233 178.852 176.600 0.032 0.000 0.985 143 E CA 1.795 58.243 56.400 0.080 0.000 0.802 143 E CB -0.557 29.183 29.700 0.066 0.000 0.762 143 E HN 0.556 nan 8.360 nan 0.000 0.448 144 T N 0.621 115.193 114.554 0.030 0.000 2.721 144 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 144 T C 1.543 176.049 174.700 -0.323 0.000 1.038 144 T CA 1.625 63.634 62.100 -0.152 0.000 1.145 144 T CB -0.460 68.340 68.868 -0.112 0.000 0.858 144 T HN 0.242 nan 8.240 nan 0.000 0.459 145 Y N 2.700 122.877 120.300 -0.206 0.000 2.114 145 Y HA -0.139 4.411 4.550 -0.000 0.000 0.284 145 Y C 2.280 178.077 175.900 -0.173 0.000 1.143 145 Y CA 1.259 59.251 58.100 -0.180 0.000 1.135 145 Y CB -0.602 37.865 38.460 0.012 0.000 0.980 145 Y HN 0.142 nan 8.280 nan 0.000 0.499 146 N N 0.117 118.707 118.700 -0.183 0.000 2.223 146 N HA -0.172 4.568 4.740 -0.000 0.000 0.185 146 N C 1.710 177.106 175.510 -0.190 0.000 1.016 146 N CA 1.261 54.179 53.050 -0.220 0.000 0.863 146 N CB -0.237 38.231 38.487 -0.031 0.000 0.983 146 N HN 0.535 nan 8.380 nan 0.000 0.429 147 Q N 1.097 120.799 119.800 -0.162 0.000 2.002 147 Q HA -0.082 4.258 4.340 -0.000 0.000 0.204 147 Q C 2.474 178.420 176.000 -0.089 0.000 0.988 147 Q CA 0.983 56.745 55.803 -0.069 0.000 0.843 147 Q CB -0.692 28.050 28.738 0.006 0.000 0.908 147 Q HN 0.412 nan 8.270 nan 0.000 0.420 148 L N 0.129 121.097 121.223 -0.426 0.000 2.012 148 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 148 L C 2.481 179.179 176.870 -0.286 0.000 1.073 148 L CA 0.646 55.198 54.840 -0.481 0.000 0.748 148 L CB -0.649 40.956 42.059 -0.756 0.000 0.891 148 L HN 0.184 nan 8.230 nan 0.000 0.431 149 L N -0.437 120.546 121.223 -0.401 0.000 2.021 149 L HA -0.316 4.024 4.340 -0.000 0.000 0.215 149 L C 2.732 179.510 176.870 -0.153 0.000 1.074 149 L CA 1.957 56.593 54.840 -0.339 0.000 0.760 149 L CB -1.114 40.657 42.059 -0.480 0.000 0.889 149 L HN 0.362 nan 8.230 nan 0.000 0.433 150 H N -0.784 118.179 119.070 -0.178 0.000 2.290 150 H HA -0.125 4.431 4.556 -0.000 0.000 0.298 150 H C 2.206 177.486 175.328 -0.080 0.000 1.087 150 H CA 2.304 58.289 56.048 -0.105 0.000 1.291 150 H CB -0.140 29.576 29.762 -0.078 0.000 1.369 150 H HN 0.174 nan 8.280 nan 0.000 0.492 151 V N 1.704 121.738 119.914 0.200 0.000 2.324 151 V HA -0.327 3.793 4.120 -0.000 0.000 0.250 151 V C 3.141 179.245 176.094 0.017 0.000 1.060 151 V CA 1.906 64.289 62.300 0.138 0.000 1.042 151 V CB -1.449 30.462 31.823 0.146 0.000 0.650 151 V HN 0.614 nan 8.190 nan 0.000 0.450 152 A N -0.474 122.320 122.820 -0.043 0.000 1.865 152 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 152 A C 2.582 180.114 177.584 -0.087 0.000 1.191 152 A CA 2.545 54.536 52.037 -0.076 0.000 0.623 152 A CB -1.008 17.926 19.000 -0.110 0.000 0.826 152 A HN 0.503 nan 8.150 nan 0.000 0.444 153 S N -0.955 114.671 115.700 -0.123 0.000 2.370 153 S HA -0.220 4.250 4.470 -0.000 0.000 0.226 153 S C 2.028 176.542 174.600 -0.143 0.000 1.033 153 S CA 1.962 60.073 58.200 -0.150 0.000 1.011 153 S CB -0.298 62.775 63.200 -0.213 0.000 0.852 153 S HN 0.614 nan 8.310 nan 0.000 0.457 154 E N 0.508 120.615 120.200 -0.155 0.000 2.046 154 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 154 E C 2.080 178.653 176.600 -0.044 0.000 0.982 154 E CA 1.561 57.901 56.400 -0.100 0.000 0.800 154 E CB 0.028 29.705 29.700 -0.039 0.000 0.756 154 E HN 0.821 nan 8.360 nan 0.000 0.449 155 Q N -1.577 118.209 119.800 -0.023 0.000 2.164 155 Q HA 0.327 4.667 4.340 -0.000 0.000 0.226 155 Q C 0.878 176.870 176.000 -0.013 0.000 0.813 155 Q CA 0.065 55.861 55.803 -0.010 0.000 0.978 155 Q CB 1.279 30.022 28.738 0.009 0.000 1.149 155 Q HN 0.188 nan 8.270 nan 0.000 0.489 156 G N 2.151 110.932 108.800 -0.031 0.000 2.641 156 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.254 156 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.254 156 G C -0.521 174.350 174.900 -0.047 0.000 1.315 156 G CA -0.001 45.073 45.100 -0.044 0.000 0.907 156 G HN 0.341 nan 8.290 nan 0.000 0.572 157 S N -0.469 115.185 115.700 -0.077 0.000 2.462 157 S HA 0.575 5.045 4.470 -0.000 0.000 0.294 157 S C 1.157 175.692 174.600 -0.108 0.000 1.144 157 S CA 0.412 58.521 58.200 -0.153 0.000 1.088 157 S CB 0.495 63.572 63.200 -0.205 0.000 1.009 157 S HN 1.590 nan 8.310 nan 0.000 0.484 158 F N 3.464 123.369 119.950 -0.074 0.000 2.699 158 F HA 0.243 4.770 4.527 -0.000 0.000 0.298 158 F C 0.951 176.697 175.800 -0.090 0.000 1.154 158 F CA 0.452 58.399 58.000 -0.087 0.000 1.457 158 F CB -0.191 38.742 39.000 -0.111 0.000 1.106 158 F HN 0.569 nan 8.300 nan 0.000 0.585 159 D N -1.454 118.805 120.400 -0.235 0.000 2.594 159 D HA 0.179 4.819 4.640 -0.000 0.000 0.256 159 D C 1.631 177.853 176.300 -0.129 0.000 1.393 159 D CA 0.201 54.125 54.000 -0.127 0.000 0.797 159 D CB -0.199 40.477 40.800 -0.206 0.000 1.110 159 D HN 0.329 nan 8.370 nan 0.000 0.495 160 G N -0.238 108.488 108.800 -0.124 0.000 2.196 160 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.268 160 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.268 160 G C 0.651 175.491 174.900 -0.100 0.000 0.975 160 G CA 0.508 45.555 45.100 -0.089 0.000 0.648 160 G HN 0.881 nan 8.290 nan 0.000 0.538 161 G N -0.799 107.912 108.800 -0.149 0.000 3.016 161 G HA2 0.580 4.540 3.960 -0.000 0.000 0.270 161 G HA3 0.580 4.540 3.960 -0.000 0.000 0.270 161 G C 0.663 175.472 174.900 -0.153 0.000 1.352 161 G CA 0.654 45.682 45.100 -0.121 0.000 1.060 161 G HN 0.310 nan 8.290 nan 0.000 0.538 162 D N -1.259 119.077 120.400 -0.105 0.000 2.234 162 D HA -0.164 4.476 4.640 -0.000 0.000 0.205 162 D C 1.762 177.966 176.300 -0.159 0.000 0.962 162 D CA 0.737 54.675 54.000 -0.104 0.000 0.855 162 D CB -0.041 40.733 40.800 -0.043 0.000 0.951 162 D HN 0.508 nan 8.370 nan 0.000 0.500 163 Q N 0.900 120.592 119.800 -0.181 0.000 2.170 163 Q HA -0.072 4.268 4.340 -0.000 0.000 0.203 163 Q C 2.181 177.903 176.000 -0.463 0.000 0.976 163 Q CA 1.664 57.306 55.803 -0.269 0.000 0.858 163 Q CB -0.247 28.370 28.738 -0.203 0.000 0.907 163 Q HN 0.401 nan 8.270 nan 0.000 0.433 164 G N 0.837 109.267 108.800 -0.617 0.000 2.394 164 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.215 164 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.215 164 G C 1.278 175.808 174.900 -0.618 0.000 1.165 164 G CA 0.623 45.009 45.100 -1.191 0.000 0.784 164 G HN 0.351 nan 8.290 nan 0.000 0.535 165 L N 0.669 121.690 121.223 -0.337 0.000 1.988 165 L HA 0.178 4.518 4.340 -0.000 0.000 0.207 165 L C 2.661 179.507 176.870 -0.041 0.000 1.071 165 L CA 1.355 56.107 54.840 -0.147 0.000 0.744 165 L CB -0.661 41.323 42.059 -0.125 0.000 0.893 165 L HN 0.162 nan 8.230 nan 0.000 0.433 166 L N 0.050 121.241 121.223 -0.054 0.000 2.263 166 L HA -0.231 4.109 4.340 -0.000 0.000 0.216 166 L C 2.082 179.110 176.870 0.265 0.000 1.111 166 L CA 1.031 55.953 54.840 0.137 0.000 0.773 166 L CB -0.707 41.379 42.059 0.045 0.000 0.906 166 L HN 0.476 nan 8.230 nan 0.000 0.439 167 N N -1.166 117.484 118.700 -0.082 0.000 2.409 167 N HA -0.046 4.694 4.740 -0.000 0.000 0.174 167 N C 1.697 177.322 175.510 0.192 0.000 1.037 167 N CA 1.032 54.029 53.050 -0.088 0.000 0.898 167 N CB 0.349 38.669 38.487 -0.279 0.000 1.010 167 N HN 0.222 nan 8.380 nan 0.000 0.445 168 T N 0.357 115.019 114.554 0.180 0.000 2.942 168 T HA -0.014 4.336 4.350 -0.000 0.000 0.265 168 T C 1.481 176.254 174.700 0.122 0.000 1.062 168 T CA 0.473 62.675 62.100 0.171 0.000 1.139 168 T CB -0.056 68.901 68.868 0.148 0.000 0.883 168 T HN 0.137 nan 8.240 nan 0.000 0.468 169 F N 1.436 121.390 119.950 0.006 0.000 2.049 169 F HA 0.210 4.737 4.527 -0.000 0.000 0.288 169 F C 0.327 176.038 175.800 -0.148 0.000 1.141 169 F CA 0.501 58.408 58.000 -0.155 0.000 1.165 169 F CB -0.242 38.568 39.000 -0.316 0.000 1.012 169 F HN 0.009 nan 8.300 nan 0.000 0.475 170 F N 2.739 122.981 119.950 0.486 0.000 2.662 170 F HA 0.109 4.636 4.527 -0.000 0.000 0.365 170 F C 1.155 177.174 175.800 0.365 0.000 1.222 170 F CA -0.135 58.099 58.000 0.391 0.000 1.315 170 F CB -1.331 37.915 39.000 0.411 0.000 1.711 170 F HN 0.222 nan 8.300 nan 0.000 0.651 171 N N -1.601 117.272 118.700 0.288 0.000 2.362 171 N HA -0.020 4.720 4.740 -0.000 0.000 0.211 171 N C 0.488 176.151 175.510 0.255 0.000 1.170 171 N CA 0.050 53.260 53.050 0.266 0.000 0.828 171 N CB 0.117 38.679 38.487 0.125 0.000 1.034 171 N HN 0.201 nan 8.380 nan 0.000 0.475 172 S N -0.772 115.110 115.700 0.302 0.000 2.540 172 S HA 0.012 4.482 4.470 -0.000 0.000 0.222 172 S C 0.871 175.644 174.600 0.289 0.000 1.008 172 S CA -0.813 57.523 58.200 0.228 0.000 0.939 172 S CB -0.263 63.033 63.200 0.159 0.000 0.865 172 S HN 0.564 nan 8.310 nan 0.000 0.499 173 W N 3.448 124.902 121.300 0.255 0.000 2.318 173 W HA -0.227 4.433 4.660 -0.000 0.000 0.313 173 W C 2.253 178.974 176.519 0.337 0.000 1.221 173 W CA 1.824 59.328 57.345 0.265 0.000 1.266 173 W CB -0.463 29.175 29.460 0.298 0.000 1.150 173 W HN 0.277 nan 8.180 nan 0.000 0.496 174 A N -0.708 122.305 122.820 0.322 0.000 1.969 174 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 174 A C 1.837 179.402 177.584 -0.032 0.000 1.169 174 A CA 2.407 54.492 52.037 0.079 0.000 0.635 174 A CB -1.303 17.902 19.000 0.341 0.000 0.810 174 A HN 0.409 nan 8.150 nan 0.000 0.445 175 T N -4.605 109.954 114.554 0.008 0.000 3.132 175 T HA 0.381 4.731 4.350 -0.000 0.000 0.274 175 T C 0.099 174.760 174.700 -0.064 0.000 1.011 175 T CA 0.311 62.389 62.100 -0.037 0.000 0.899 175 T CB 0.163 69.038 68.868 0.011 0.000 1.089 175 T HN 0.095 nan 8.240 nan 0.000 0.543 176 T N 2.423 116.930 114.554 -0.079 0.000 2.952 176 T HA 0.465 4.815 4.350 -0.000 0.000 0.305 176 T C -1.516 173.130 174.700 -0.090 0.000 1.064 176 T CA -0.445 61.617 62.100 -0.063 0.000 1.008 176 T CB 1.662 70.534 68.868 0.007 0.000 1.078 176 T HN 0.232 nan 8.240 nan 0.000 0.459 177 D N 1.724 122.072 120.400 -0.087 0.000 3.908 177 D HA -0.142 4.498 4.640 -0.000 0.000 0.237 177 D C 0.600 176.820 176.300 -0.133 0.000 1.091 177 D CA 0.047 54.004 54.000 -0.072 0.000 1.147 177 D CB -0.337 40.461 40.800 -0.003 0.000 0.857 177 D HN 0.562 nan 8.370 nan 0.000 0.410 178 I N 3.446 123.896 120.570 -0.201 0.000 2.700 178 I HA -0.155 4.015 4.170 -0.000 0.000 0.261 178 I C 2.357 178.417 176.117 -0.094 0.000 1.219 178 I CA 1.284 62.410 61.300 -0.289 0.000 1.463 178 I CB -0.044 37.809 38.000 -0.245 0.000 1.092 178 I HN 0.326 nan 8.210 nan 0.000 0.452 179 R N -0.036 120.442 120.500 -0.036 0.000 2.280 179 R HA -0.044 4.296 4.340 -0.000 0.000 0.207 179 R C 1.378 177.713 176.300 0.058 0.000 1.043 179 R CA 0.663 56.771 56.100 0.013 0.000 1.006 179 R CB -0.043 30.263 30.300 0.010 0.000 0.885 179 R HN 0.320 nan 8.270 nan 0.000 0.467 180 K N -0.357 120.099 120.400 0.094 0.000 2.410 180 K HA 0.046 4.366 4.320 -0.000 0.000 0.200 180 K C -0.550 176.272 176.600 0.370 0.000 1.023 180 K CA 0.029 56.425 56.287 0.182 0.000 1.149 180 K CB 0.434 33.048 32.500 0.190 0.000 0.859 180 K HN 0.069 nan 8.250 nan 0.000 0.514 181 H N 0.961 120.090 119.070 0.098 0.000 2.746 181 H HA 0.218 4.774 4.556 -0.000 0.000 0.269 181 H C -0.404 175.046 175.328 0.203 0.000 1.248 181 H CA -0.444 55.736 56.048 0.219 0.000 1.258 181 H CB 0.087 29.850 29.762 0.002 0.000 1.441 181 H HN -0.033 nan 8.280 nan 0.000 0.508 182 L N 4.692 126.074 121.223 0.266 0.000 2.485 182 L HA 0.144 4.484 4.340 -0.000 0.000 0.275 182 L C -1.819 175.220 176.870 0.281 0.000 1.207 182 L CA -1.681 53.237 54.840 0.130 0.000 0.855 182 L CB 0.351 42.414 42.059 0.008 0.000 1.114 182 L HN 0.378 nan 8.230 nan 0.000 0.485 183 P HA -0.024 nan 4.420 nan 0.000 0.271 183 P C 0.428 177.974 177.300 0.410 0.000 1.216 183 P CA -0.033 63.295 63.100 0.380 0.000 0.771 183 P CB 0.400 32.325 31.700 0.374 0.000 0.864 184 F N 4.026 124.075 119.950 0.165 0.000 2.176 184 F HA -0.242 4.285 4.527 -0.000 0.000 0.301 184 F C 1.607 177.464 175.800 0.096 0.000 1.071 184 F CA 1.049 59.127 58.000 0.130 0.000 1.289 184 F CB -0.046 39.012 39.000 0.097 0.000 1.028 184 F HN 0.288 nan 8.300 nan 0.000 0.494 185 I N -2.842 117.762 120.570 0.056 0.000 3.334 185 I HA -0.172 3.998 4.170 -0.000 0.000 0.282 185 I C 0.941 176.893 176.117 -0.275 0.000 1.313 185 I CA 0.749 61.956 61.300 -0.155 0.000 1.396 185 I CB -0.963 36.957 38.000 -0.134 0.000 1.054 185 I HN 0.086 nan 8.210 nan 0.000 0.495 186 Y N 0.810 121.057 120.300 -0.088 0.000 2.497 186 Y HA 0.196 4.746 4.550 -0.000 0.000 0.265 186 Y C 1.596 177.410 175.900 -0.143 0.000 1.111 186 Y CA 0.200 58.247 58.100 -0.089 0.000 1.288 186 Y CB 0.282 38.719 38.460 -0.039 0.000 1.082 186 Y HN 0.268 nan 8.280 nan 0.000 0.536 187 N N 0.592 119.246 118.700 -0.077 0.000 2.536 187 N HA 0.032 4.772 4.740 -0.000 0.000 0.286 187 N C -1.112 174.169 175.510 -0.382 0.000 1.577 187 N CA -0.099 52.855 53.050 -0.160 0.000 0.883 187 N CB 0.067 38.527 38.487 -0.045 0.000 1.390 187 N HN 0.077 nan 8.380 nan 0.000 0.491 188 L N 2.591 123.470 121.223 -0.572 0.000 2.597 188 L HA 0.165 4.505 4.340 -0.000 0.000 0.271 188 L C 0.439 177.009 176.870 -0.500 0.000 1.157 188 L CA 0.028 54.371 54.840 -0.829 0.000 0.928 188 L CB -0.119 41.623 42.059 -0.528 0.000 1.216 188 L HN 0.253 nan 8.230 nan 0.000 0.481 189 S N 2.763 118.244 115.700 -0.366 0.000 2.531 189 S HA 0.163 4.633 4.470 -0.000 0.000 0.279 189 S C 1.071 175.563 174.600 -0.180 0.000 1.305 189 S CA -0.073 58.035 58.200 -0.153 0.000 1.058 189 S CB 0.646 63.861 63.200 0.024 0.000 0.899 189 S HN 0.884 nan 8.310 nan 0.000 0.493 190 S N 3.347 118.887 115.700 -0.265 0.000 2.881 190 S HA 0.036 4.505 4.470 -0.000 0.000 0.228 190 S C 1.098 175.450 174.600 -0.413 0.000 0.965 190 S CA 0.351 58.378 58.200 -0.288 0.000 0.998 190 S CB -1.267 61.757 63.200 -0.293 0.000 0.795 190 S HN 0.936 nan 8.310 nan 0.000 0.518 191 I N -3.586 116.787 120.570 -0.329 0.000 3.971 191 I HA 0.256 4.426 4.170 -0.000 0.000 0.303 191 I C 1.747 177.643 176.117 -0.368 0.000 1.233 191 I CA -0.061 60.924 61.300 -0.525 0.000 1.346 191 I CB -0.364 37.400 38.000 -0.394 0.000 1.273 191 I HN 0.121 nan 8.210 nan 0.000 0.448 192 S N 2.425 118.088 115.700 -0.063 0.000 2.474 192 S HA -0.017 4.453 4.470 -0.000 0.000 0.235 192 S C 1.812 176.515 174.600 0.172 0.000 0.997 192 S CA 1.564 59.846 58.200 0.138 0.000 0.949 192 S CB -0.575 62.846 63.200 0.367 0.000 0.766 192 S HN 0.662 nan 8.310 nan 0.000 0.517 193 I N -0.543 120.034 120.570 0.010 0.000 3.334 193 I HA 0.064 4.234 4.170 -0.000 0.000 0.282 193 I C 1.270 177.342 176.117 -0.076 0.000 1.313 193 I CA 0.646 61.810 61.300 -0.228 0.000 1.396 193 I CB -1.066 36.564 38.000 -0.616 0.000 1.054 193 I HN 0.525 nan 8.210 nan 0.000 0.495 194 Y N -2.626 117.668 120.300 -0.011 0.000 2.491 194 Y HA 0.363 4.913 4.550 -0.000 0.000 0.276 194 Y C 1.811 177.764 175.900 0.088 0.000 1.041 194 Y CA 0.264 58.381 58.100 0.028 0.000 1.191 194 Y CB -0.340 38.111 38.460 -0.015 0.000 1.365 194 Y HN 0.003 nan 8.280 nan 0.000 0.566 195 S N 0.623 116.481 115.700 0.263 0.000 2.329 195 S HA -0.105 4.365 4.470 -0.000 0.000 0.215 195 S C 0.778 175.567 174.600 0.316 0.000 1.031 195 S CA 0.851 59.199 58.200 0.246 0.000 0.985 195 S CB -0.588 62.648 63.200 0.060 0.000 0.917 195 S HN 0.610 nan 8.310 nan 0.000 0.441 196 Y N 2.379 122.772 120.300 0.156 0.000 2.883 196 Y HA 0.263 4.813 4.550 -0.000 0.000 0.385 196 Y C 1.077 177.105 175.900 0.212 0.000 1.067 196 Y CA -0.862 57.331 58.100 0.155 0.000 1.682 196 Y CB -0.013 38.526 38.460 0.131 0.000 1.606 196 Y HN 0.219 nan 8.280 nan 0.000 0.508 197 L N 3.027 124.473 121.223 0.373 0.000 2.082 197 L HA -0.222 4.118 4.340 -0.000 0.000 0.223 197 L C -1.030 175.972 176.870 0.220 0.000 1.086 197 L CA 2.304 57.326 54.840 0.303 0.000 0.793 197 L CB -1.544 40.666 42.059 0.251 0.000 0.896 197 L HN 0.346 nan 8.230 nan 0.000 0.441 198 P HA -0.164 nan 4.420 nan 0.000 0.215 198 P C 1.645 178.851 177.300 -0.156 0.000 1.157 198 P CA 2.163 65.277 63.100 0.024 0.000 0.868 198 P CB -0.212 31.553 31.700 0.109 0.000 0.788 199 A N -1.068 121.486 122.820 -0.444 0.000 1.917 199 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 199 A C 2.157 179.735 177.584 -0.011 0.000 1.182 199 A CA 1.743 53.534 52.037 -0.409 0.000 0.633 199 A CB -1.897 16.540 19.000 -0.938 0.000 0.819 199 A HN 0.171 nan 8.150 nan 0.000 0.448 200 F N 0.914 120.859 119.950 -0.008 0.000 2.075 200 F HA -0.132 4.395 4.527 -0.000 0.000 0.297 200 F C 2.078 177.890 175.800 0.019 0.000 1.113 200 F CA 2.126 60.186 58.000 0.099 0.000 1.218 200 F CB -0.303 38.786 39.000 0.148 0.000 0.984 200 F HN 0.141 nan 8.300 nan 0.000 0.472 201 K N 0.175 120.488 120.400 -0.144 0.000 2.281 201 K HA -0.136 4.184 4.320 -0.000 0.000 0.203 201 K C 2.149 178.512 176.600 -0.395 0.000 1.046 201 K CA 1.007 57.139 56.287 -0.258 0.000 0.938 201 K CB -0.440 32.023 32.500 -0.062 0.000 0.737 201 K HN 0.408 nan 8.250 nan 0.000 0.458 202 A N 0.480 122.997 122.820 -0.505 0.000 1.878 202 A HA 0.014 4.334 4.320 -0.000 0.000 0.213 202 A C 1.442 178.447 177.584 -0.965 0.000 1.192 202 A CA 0.856 52.375 52.037 -0.864 0.000 0.619 202 A CB -0.118 18.073 19.000 -1.348 0.000 0.837 202 A HN 0.263 nan 8.150 nan 0.000 0.446 203 F N -1.260 118.580 119.950 -0.185 0.000 2.767 203 F HA 0.303 4.830 4.527 -0.000 0.000 0.323 203 F C 2.154 177.845 175.800 -0.181 0.000 1.091 203 F CA -0.159 57.760 58.000 -0.135 0.000 1.192 203 F CB -0.410 38.565 39.000 -0.043 0.000 1.056 203 F HN 0.187 nan 8.300 nan 0.000 0.571 204 G N 0.796 109.427 108.800 -0.282 0.000 2.501 204 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.220 204 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.220 204 G C 1.826 176.596 174.900 -0.217 0.000 1.114 204 G CA 1.006 45.853 45.100 -0.421 0.000 0.757 204 G HN 0.419 nan 8.290 nan 0.000 0.559 205 A N 1.602 124.260 122.820 -0.270 0.000 1.908 205 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 205 A C 2.145 179.728 177.584 -0.001 0.000 1.181 205 A CA 1.897 53.869 52.037 -0.108 0.000 0.627 205 A CB -0.455 18.470 19.000 -0.125 0.000 0.818 205 A HN 0.459 nan 8.150 nan 0.000 0.445 206 N N 0.693 119.397 118.700 0.007 0.000 2.494 206 N HA 0.257 4.997 4.740 -0.000 0.000 0.182 206 N C 0.695 176.193 175.510 -0.020 0.000 1.076 206 N CA 0.582 53.634 53.050 0.004 0.000 0.908 206 N CB -0.507 37.989 38.487 0.016 0.000 0.967 206 N HN 0.491 nan 8.380 nan 0.000 0.449 207 A N 1.129 123.965 122.820 0.027 0.000 2.602 207 A HA -0.183 4.137 4.320 -0.000 0.000 0.257 207 A C 1.007 178.524 177.584 -0.112 0.000 0.973 207 A CA 0.702 52.724 52.037 -0.025 0.000 0.862 207 A CB 0.085 19.141 19.000 0.094 0.000 0.855 207 A HN 0.348 nan 8.150 nan 0.000 0.492 208 K N 1.496 121.756 120.400 -0.233 0.000 2.287 208 K HA 0.252 4.572 4.320 -0.000 0.000 0.199 208 K C -0.283 176.170 176.600 -0.245 0.000 1.061 208 K CA 0.649 56.772 56.287 -0.274 0.000 0.976 208 K CB 0.482 32.718 32.500 -0.440 0.000 0.898 208 K HN 0.498 nan 8.250 nan 0.000 0.492 209 V N 1.894 121.658 119.914 -0.249 0.000 2.638 209 V HA 0.277 4.397 4.120 -0.000 0.000 0.306 209 V C -0.703 175.201 176.094 -0.317 0.000 1.052 209 V CA -0.931 61.238 62.300 -0.218 0.000 0.885 209 V CB 2.210 33.954 31.823 -0.132 0.000 0.999 209 V HN -0.181 nan 8.190 nan 0.000 0.424 210 V N 3.437 123.127 119.914 -0.372 0.000 2.547 210 V HA 0.442 4.562 4.120 -0.000 0.000 0.299 210 V C -0.285 175.559 176.094 -0.417 0.000 1.040 210 V CA -0.570 61.366 62.300 -0.606 0.000 0.913 210 V CB 1.670 32.896 31.823 -0.995 0.000 0.992 210 V HN 0.941 nan 8.190 nan 0.000 0.449 211 H N 4.309 123.054 119.070 -0.543 0.000 2.736 211 H HA 0.382 4.938 4.556 -0.000 0.000 0.271 211 H C -0.917 174.218 175.328 -0.321 0.000 1.184 211 H CA -0.829 55.032 56.048 -0.312 0.000 1.378 211 H CB 0.400 30.048 29.762 -0.189 0.000 1.428 211 H HN 0.593 nan 8.280 nan 0.000 0.500 212 F N 6.735 126.664 119.950 -0.035 0.000 2.685 212 F HA 0.021 4.548 4.527 -0.000 0.000 0.349 212 F C 0.674 176.308 175.800 -0.277 0.000 1.294 212 F CA -0.201 57.709 58.000 -0.150 0.000 1.201 212 F CB -0.364 38.483 39.000 -0.255 0.000 1.615 212 F HN 0.346 nan 8.300 nan 0.000 0.674 213 L N 0.074 121.106 121.223 -0.319 0.000 2.400 213 L HA 1.068 5.408 4.340 -0.000 0.000 0.264 213 L C 0.468 177.227 176.870 -0.185 0.000 1.061 213 L CA -0.660 53.978 54.840 -0.337 0.000 0.799 213 L CB 1.324 43.043 42.059 -0.567 0.000 1.240 213 L HN 0.528 nan 8.230 nan 0.000 0.461 214 G N 0.249 108.974 108.800 -0.125 0.000 2.612 214 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.686 214 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.686 214 G C 0.136 175.003 174.900 -0.056 0.000 1.274 214 G CA 0.064 45.114 45.100 -0.082 0.000 0.849 214 G HN 1.261 nan 8.290 nan 0.000 0.595 215 Q N -0.636 119.146 119.800 -0.029 0.000 2.001 215 Q HA -0.234 4.106 4.340 -0.000 0.000 0.222 215 Q C 1.174 177.151 176.000 -0.038 0.000 1.063 215 Q CA 2.807 58.599 55.803 -0.018 0.000 0.911 215 Q CB -1.990 26.745 28.738 -0.004 0.000 1.041 215 Q HN 1.589 nan 8.270 nan 0.000 0.433 216 T N 2.562 117.110 114.554 -0.010 0.000 2.728 216 T HA 0.444 4.794 4.350 -0.000 0.000 0.296 216 T C 0.040 174.669 174.700 -0.119 0.000 0.940 216 T CA -0.981 61.115 62.100 -0.008 0.000 1.013 216 T CB 1.417 70.348 68.868 0.104 0.000 0.912 216 T HN 0.112 nan 8.240 nan 0.000 0.484 217 K N 3.637 123.742 120.400 -0.490 0.000 2.168 217 K HA 0.213 4.533 4.320 -0.000 0.000 0.258 217 K C -1.781 174.115 176.600 -1.174 0.000 1.010 217 K CA -2.595 53.035 56.287 -1.095 0.000 0.929 217 K CB 0.519 31.750 32.500 -2.115 0.000 0.998 217 K HN 0.165 nan 8.250 nan 0.000 0.479 218 P HA -0.176 nan 4.420 nan 0.000 0.216 218 P C 0.764 177.359 177.300 -1.176 0.000 1.154 218 P CA 1.598 63.677 63.100 -1.701 0.000 0.865 218 P CB -0.113 29.880 31.700 -2.846 0.000 0.789 219 W N -1.662 119.006 121.300 -1.055 0.000 2.961 219 W HA 0.113 4.773 4.660 0.000 0.000 0.240 219 W C 0.949 177.412 176.519 -0.093 0.000 1.305 219 W CA 0.219 57.199 57.345 -0.609 0.000 1.465 219 W CB -1.694 27.470 29.460 -0.494 0.000 1.135 219 W HN -0.117 nan 8.180 nan 0.000 0.688 220 N N -0.714 117.964 118.700 -0.038 0.000 2.220 220 N HA -0.007 4.733 4.740 -0.000 0.000 0.195 220 N C -0.323 175.307 175.510 0.199 0.000 1.123 220 N CA 0.012 53.128 53.050 0.109 0.000 0.874 220 N CB -0.268 38.202 38.487 -0.028 0.000 0.995 220 N HN 0.053 nan 8.380 nan 0.000 0.498 221 Y N 1.314 121.635 120.300 0.035 0.000 2.281 221 Y HA 0.190 4.740 4.550 -0.000 0.000 0.337 221 Y C 0.999 176.866 175.900 -0.055 0.000 1.304 221 Y CA -0.297 57.803 58.100 -0.001 0.000 1.465 221 Y CB 0.447 38.912 38.460 0.009 0.000 1.350 221 Y HN -0.273 nan 8.280 nan 0.000 0.575 222 T N 1.818 116.333 114.554 -0.065 0.000 2.779 222 T HA 0.244 4.594 4.350 -0.000 0.000 0.280 222 T C -1.518 172.977 174.700 -0.341 0.000 0.987 222 T CA -0.475 61.513 62.100 -0.187 0.000 0.966 222 T CB 0.238 69.040 68.868 -0.110 0.000 0.933 222 T HN 0.349 nan 8.240 nan 0.000 0.442 223 Y N 3.086 122.930 120.300 -0.759 0.000 2.335 223 Y HA 0.367 4.917 4.550 -0.000 0.000 0.339 223 Y C -0.179 175.536 175.900 -0.308 0.000 0.987 223 Y CA -1.466 56.199 58.100 -0.725 0.000 1.140 223 Y CB 0.880 38.608 38.460 -1.220 0.000 1.173 223 Y HN 0.516 nan 8.280 nan 0.000 0.486 224 D N 4.195 124.202 120.400 -0.654 0.000 2.393 224 D HA 0.031 4.671 4.640 -0.000 0.000 0.232 224 D C 1.130 176.961 176.300 -0.782 0.000 1.192 224 D CA 0.276 53.976 54.000 -0.500 0.000 0.882 224 D CB 1.439 42.046 40.800 -0.322 0.000 1.038 224 D HN 0.813 nan 8.370 nan 0.000 0.499 225 T N 3.029 117.294 114.554 -0.480 0.000 2.759 225 T HA -0.223 4.127 4.350 -0.000 0.000 0.269 225 T C 1.615 176.214 174.700 -0.168 0.000 1.042 225 T CA 1.700 63.651 62.100 -0.249 0.000 1.140 225 T CB 0.113 69.011 68.868 0.049 0.000 0.864 225 T HN 0.209 nan 8.240 nan 0.000 0.455 226 K N 0.800 121.108 120.400 -0.152 0.000 2.007 226 K HA -0.017 4.303 4.320 -0.000 0.000 0.206 226 K C 2.493 179.029 176.600 -0.106 0.000 1.047 226 K CA 2.226 58.458 56.287 -0.092 0.000 0.937 226 K CB -0.991 31.466 32.500 -0.072 0.000 0.718 226 K HN 0.533 nan 8.250 nan 0.000 0.438 227 T N -1.479 112.982 114.554 -0.156 0.000 3.035 227 T HA 0.031 4.381 4.350 -0.000 0.000 0.268 227 T C 0.137 174.756 174.700 -0.135 0.000 1.109 227 T CA 0.409 62.433 62.100 -0.128 0.000 1.119 227 T CB -0.349 68.440 68.868 -0.131 0.000 0.900 227 T HN 0.311 nan 8.240 nan 0.000 0.503 228 K N 1.353 121.603 120.400 -0.250 0.000 3.372 228 K HA -0.134 4.186 4.320 -0.000 0.000 0.272 228 K C -0.360 176.217 176.600 -0.039 0.000 1.037 228 K CA 0.491 56.681 56.287 -0.162 0.000 0.777 228 K CB -1.978 30.560 32.500 0.064 0.000 1.347 228 K HN 0.860 nan 8.250 nan 0.000 0.460 229 S N -2.646 112.883 115.700 -0.285 0.000 2.643 229 S HA 0.620 5.090 4.470 -0.000 0.000 0.266 229 S C 0.024 174.600 174.600 -0.039 0.000 1.130 229 S CA -0.660 57.579 58.200 0.065 0.000 0.817 229 S CB 1.633 64.852 63.200 0.033 0.000 1.107 229 S HN 0.402 nan 8.310 nan 0.000 0.471 230 V N -0.931 119.038 119.914 0.093 0.000 3.700 230 V HA 0.795 4.915 4.120 -0.000 0.000 0.277 230 V C 0.544 176.632 176.094 -0.009 0.000 1.067 230 V CA -0.758 61.551 62.300 0.016 0.000 0.897 230 V CB 0.315 32.213 31.823 0.124 0.000 1.231 230 V HN 1.049 nan 8.190 nan 0.000 0.425 231 R N 1.295 121.795 120.500 0.000 0.000 3.570 231 R HA 0.376 4.716 4.340 -0.000 0.000 0.233 231 R C 0.294 176.589 176.300 -0.007 0.000 1.492 231 R CA 0.332 56.407 56.100 -0.042 0.000 1.504 231 R CB -1.083 29.153 30.300 -0.106 0.000 1.314 231 R HN 0.989 nan 8.270 nan 0.000 0.687 232 S N 2.311 118.032 115.700 0.034 0.000 2.642 232 S HA -0.095 4.375 4.470 -0.000 0.000 0.308 232 S C 0.389 175.002 174.600 0.021 0.000 1.255 232 S CA -0.142 58.094 58.200 0.060 0.000 1.057 232 S CB 0.084 63.310 63.200 0.043 0.000 0.785 232 S HN 0.630 nan 8.310 nan 0.000 0.500 241 H N 1.218 120.205 119.070 -0.138 0.000 2.357 241 H HA 0.024 4.580 4.556 -0.000 0.000 0.296 241 H C -1.319 174.084 175.328 0.126 0.000 1.108 241 H CA 3.155 59.264 56.048 0.102 0.000 1.273 241 H CB -0.760 29.102 29.762 0.167 0.000 1.367 241 H HN 0.302 nan 8.280 nan 0.000 0.498 242 P HA -0.158 nan 4.420 nan 0.000 0.215 242 P C 1.459 178.754 177.300 -0.007 0.000 1.153 242 P CA 1.881 65.002 63.100 0.036 0.000 0.853 242 P CB -0.067 31.677 31.700 0.074 0.000 0.788 243 Q N -1.134 118.603 119.800 -0.106 0.000 2.142 243 Q HA -0.244 4.096 4.340 -0.000 0.000 0.213 243 Q C 1.781 177.715 176.000 -0.109 0.000 1.004 243 Q CA 2.150 57.842 55.803 -0.185 0.000 0.883 243 Q CB -0.710 27.771 28.738 -0.429 0.000 0.939 243 Q HN 0.244 nan 8.270 nan 0.000 0.413 244 F N -1.001 119.002 119.950 0.089 0.000 2.118 244 F HA -0.079 4.448 4.527 -0.000 0.000 0.293 244 F C 2.010 177.950 175.800 0.233 0.000 1.102 244 F CA 0.267 58.362 58.000 0.159 0.000 1.247 244 F CB -0.169 38.879 39.000 0.079 0.000 1.017 244 F HN 0.029 nan 8.300 nan 0.000 0.475 245 L N 0.453 121.804 121.223 0.213 0.000 2.189 245 L HA -0.277 4.063 4.340 -0.000 0.000 0.214 245 L C 1.948 178.967 176.870 0.248 0.000 1.097 245 L CA 1.092 55.911 54.840 -0.034 0.000 0.764 245 L CB -0.590 41.313 42.059 -0.259 0.000 0.900 245 L HN 0.181 nan 8.230 nan 0.000 0.436 246 N N -1.026 117.822 118.700 0.246 0.000 2.250 246 N HA -0.088 4.652 4.740 -0.000 0.000 0.181 246 N C 1.857 177.528 175.510 0.270 0.000 1.017 246 N CA 1.129 54.355 53.050 0.293 0.000 0.866 246 N CB -0.190 38.440 38.487 0.239 0.000 0.985 246 N HN 0.146 nan 8.380 nan 0.000 0.429 247 V N -0.065 120.010 119.914 0.269 0.000 2.427 247 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 247 V C 2.016 178.234 176.094 0.207 0.000 1.051 247 V CA 1.204 63.645 62.300 0.234 0.000 1.048 247 V CB -0.600 31.394 31.823 0.284 0.000 0.666 247 V HN 0.366 nan 8.190 nan 0.000 0.456 248 W N -0.232 121.095 121.300 0.046 0.000 2.354 248 W HA -0.200 4.460 4.660 -0.000 0.000 0.315 248 W C 2.236 178.619 176.519 -0.226 0.000 1.206 248 W CA 1.652 58.922 57.345 -0.125 0.000 1.290 248 W CB -0.375 28.860 29.460 -0.374 0.000 1.152 248 W HN 0.258 nan 8.180 nan 0.000 0.489 249 W N 0.582 121.981 121.300 0.164 0.000 2.363 249 W HA -0.162 4.498 4.660 0.000 0.000 0.296 249 W C 2.248 178.576 176.519 -0.318 0.000 1.212 249 W CA 1.910 59.151 57.345 -0.173 0.000 1.260 249 W CB -1.005 27.993 29.460 -0.770 0.000 1.131 249 W HN -0.030 nan 8.180 nan 0.000 0.530 250 D N 0.231 120.634 120.400 0.005 0.000 2.123 250 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 250 D C 1.923 178.198 176.300 -0.042 0.000 0.992 250 D CA 1.834 55.853 54.000 0.032 0.000 0.833 250 D CB -0.259 40.594 40.800 0.087 0.000 0.954 250 D HN 0.084 nan 8.370 nan 0.000 0.455 251 I N -0.449 120.051 120.570 -0.118 0.000 2.252 251 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 251 I C 2.002 177.953 176.117 -0.277 0.000 1.102 251 I CA 0.521 61.700 61.300 -0.201 0.000 1.385 251 I CB -0.372 37.477 38.000 -0.251 0.000 1.064 251 I HN 0.084 nan 8.210 nan 0.000 0.414 252 F N 1.784 121.381 119.950 -0.589 0.000 2.126 252 F HA -0.262 4.265 4.527 -0.000 0.000 0.299 252 F C 2.526 178.167 175.800 -0.264 0.000 1.096 252 F CA 2.048 59.682 58.000 -0.611 0.000 1.255 252 F CB -0.541 37.873 39.000 -0.977 0.000 0.997 252 F HN -0.068 nan 8.300 nan 0.000 0.479 253 T N -0.887 113.606 114.554 -0.101 0.000 2.770 253 T HA -0.123 4.227 4.350 -0.000 0.000 0.263 253 T C 1.887 176.532 174.700 -0.091 0.000 1.039 253 T CA 1.930 64.009 62.100 -0.036 0.000 1.142 253 T CB -0.458 68.523 68.868 0.190 0.000 0.868 253 T HN 0.270 nan 8.240 nan 0.000 0.435 254 T N 1.347 115.854 114.554 -0.077 0.000 2.770 254 T HA -0.007 4.343 4.350 -0.000 0.000 0.263 254 T C 2.221 176.848 174.700 -0.122 0.000 1.039 254 T CA 1.250 63.307 62.100 -0.073 0.000 1.142 254 T CB -0.135 68.702 68.868 -0.051 0.000 0.868 254 T HN 0.258 nan 8.240 nan 0.000 0.435 255 S N -0.163 115.432 115.700 -0.176 0.000 2.514 255 S HA 0.182 4.652 4.470 -0.000 0.000 0.223 255 S C 2.051 176.512 174.600 -0.232 0.000 1.046 255 S CA -0.073 58.017 58.200 -0.183 0.000 0.914 255 S CB 0.289 63.384 63.200 -0.175 0.000 0.807 255 S HN 0.209 nan 8.310 nan 0.000 0.497 256 V N 1.299 120.994 119.914 -0.365 0.000 2.403 256 V HA -0.015 4.105 4.120 -0.000 0.000 0.239 256 V C 2.248 178.062 176.094 -0.467 0.000 1.041 256 V CA 0.855 62.889 62.300 -0.443 0.000 1.051 256 V CB -0.881 30.573 31.823 -0.614 0.000 0.704 256 V HN 0.257 nan 8.190 nan 0.000 0.472 257 V N 0.870 120.372 119.914 -0.687 0.000 2.233 257 V HA -0.300 3.820 4.120 -0.000 0.000 0.256 257 V C 0.180 176.159 176.094 -0.190 0.000 1.069 257 V CA 3.176 65.214 62.300 -0.437 0.000 1.054 257 V CB -2.304 29.337 31.823 -0.304 0.000 0.664 257 V HN 0.463 nan 8.190 nan 0.000 0.453 258 P HA -0.227 nan 4.420 nan 0.000 0.216 258 P C 1.919 179.206 177.300 -0.022 0.000 1.167 258 P CA 1.704 64.764 63.100 -0.066 0.000 0.914 258 P CB -0.184 31.474 31.700 -0.069 0.000 0.793 259 L N -1.242 119.964 121.223 -0.028 0.000 2.013 259 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 259 L C 2.359 179.333 176.870 0.172 0.000 1.073 259 L CA 1.836 56.722 54.840 0.077 0.000 0.753 259 L CB -1.317 40.750 42.059 0.014 0.000 0.890 259 L HN -0.100 nan 8.230 nan 0.000 0.432 260 L N -1.195 120.043 121.223 0.025 0.000 2.046 260 L HA -0.274 4.066 4.340 -0.000 0.000 0.208 260 L C 2.660 179.611 176.870 0.134 0.000 1.077 260 L CA 1.521 56.392 54.840 0.052 0.000 0.747 260 L CB -0.555 41.477 42.059 -0.045 0.000 0.896 260 L HN 0.410 nan 8.230 nan 0.000 0.432 261 Q N -0.461 119.381 119.800 0.069 0.000 2.135 261 Q HA -0.275 4.065 4.340 -0.000 0.000 0.204 261 Q C 2.187 178.229 176.000 0.070 0.000 0.981 261 Q CA 1.500 57.341 55.803 0.062 0.000 0.856 261 Q CB -0.154 28.598 28.738 0.024 0.000 0.902 261 Q HN 0.589 nan 8.270 nan 0.000 0.425 262 Q N -0.619 119.223 119.800 0.071 0.000 2.291 262 Q HA -0.129 4.211 4.340 -0.000 0.000 0.206 262 Q C 0.848 176.740 176.000 -0.179 0.000 0.976 262 Q CA 0.853 56.618 55.803 -0.063 0.000 0.875 262 Q CB 0.097 28.756 28.738 -0.131 0.000 0.927 262 Q HN 0.367 nan 8.270 nan 0.000 0.450 263 F N -0.906 119.035 119.950 -0.015 0.000 2.664 263 F HA 0.282 4.809 4.527 -0.000 0.000 0.303 263 F C 1.380 177.179 175.800 -0.003 0.000 1.092 263 F CA 0.310 58.304 58.000 -0.009 0.000 1.305 263 F CB 0.576 39.570 39.000 -0.010 0.000 1.054 263 F HN 0.048 nan 8.300 nan 0.000 0.565 264 G N 0.611 109.491 108.800 0.134 0.000 2.179 264 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.257 264 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.257 264 G C 1.198 176.159 174.900 0.101 0.000 1.010 264 G CA 0.446 45.599 45.100 0.088 0.000 0.736 264 G HN 0.318 nan 8.290 nan 0.000 0.513 265 L N -0.754 120.546 121.223 0.128 0.000 2.109 265 L HA 0.147 4.487 4.340 -0.000 0.000 0.207 265 L C 1.802 178.725 176.870 0.088 0.000 1.086 265 L CA 1.735 56.633 54.840 0.097 0.000 0.760 265 L CB -0.657 41.447 42.059 0.075 0.000 0.910 265 L HN 0.253 nan 8.230 nan 0.000 0.437 266 V N 0.000 119.969 119.914 0.092 0.000 2.409 266 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 266 V CA 0.000 62.365 62.300 0.108 0.000 1.235 266 V CB 0.000 31.894 31.823 0.118 0.000 1.184 266 V HN 0.000 nan 8.190 nan 0.000 0.556