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 1a0l_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEAPRS KWPWQVSLRV HYWMHFcGGS LIHPQWVLTA AHcVDLAALR DATA SEQUENCE VQLREQHLYY XXXQDQLLPV SRIIVHPQFY TAQIGADIAL LELEEPVKVS DATA SEQUENCE SHVHTVTLPP ASETFPPGMP cWVTGWGDVD NDXERLPFPL KQVKVPIMEN DATA SEQUENCE HIcDAKYVRI VRDDMLcAGN TRRDScQGDS GGPLVcKVNG TWLQAGVVSW DATA SEQUENCE GEXGcQPNRP GIYTRVTYYL DWIHHYVPKK 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.125 176.117 0.013 0.000 1.063 16 I CA 0.000 61.302 61.300 0.003 0.000 1.566 16 I CB 0.000 37.980 38.000 -0.033 0.000 1.214 17 V N 5.229 125.151 119.914 0.014 0.000 2.655 17 V HA 0.617 4.737 4.120 0.000 0.000 0.300 17 V C 1.276 177.374 176.094 0.006 0.000 1.044 17 V CA 1.548 63.856 62.300 0.013 0.000 1.095 17 V CB 0.632 32.461 31.823 0.010 0.000 0.952 17 V HN 1.101 nan 8.190 nan 0.000 0.485 18 G N 3.538 112.345 108.800 0.011 0.000 2.553 18 G HA2 0.323 4.283 3.960 0.000 0.000 0.242 18 G HA3 0.323 4.283 3.960 0.000 0.000 0.242 18 G C 0.570 175.481 174.900 0.019 0.000 1.277 18 G CA -0.336 44.769 45.100 0.009 0.000 0.910 18 G HN 2.445 nan 8.290 nan 0.000 0.576 19 G N -1.337 107.477 108.800 0.024 0.000 2.697 19 G HA2 0.422 4.382 3.960 0.000 0.000 0.240 19 G HA3 0.422 4.382 3.960 0.000 0.000 0.240 19 G C -0.035 174.909 174.900 0.074 0.000 1.346 19 G CA 1.468 46.604 45.100 0.060 0.000 0.887 19 G HN 2.603 nan 8.290 nan 0.000 0.569 20 Q N -1.505 118.352 119.800 0.096 0.000 2.565 20 Q HA 0.695 5.035 4.340 0.000 0.000 0.294 20 Q C -0.338 175.702 176.000 0.067 0.000 1.005 20 Q CA -0.622 55.231 55.803 0.083 0.000 0.771 20 Q CB 1.587 30.388 28.738 0.106 0.000 1.486 20 Q HN 0.863 nan 8.270 nan 0.000 0.422 21 E N 0.305 120.536 120.200 0.052 0.000 2.392 21 E HA 0.363 4.713 4.350 0.000 0.000 0.264 21 E C -0.926 175.696 176.600 0.036 0.000 1.024 21 E CA 0.018 56.436 56.400 0.030 0.000 0.903 21 E CB 0.800 30.520 29.700 0.034 0.000 0.963 21 E HN 0.573 nan 8.360 nan 0.000 0.432 22 A N 5.402 128.236 122.820 0.023 0.000 2.327 22 A HA 0.425 4.745 4.320 0.000 0.000 0.283 22 A C -2.325 175.245 177.584 -0.024 0.000 1.127 22 A CA -1.555 50.519 52.037 0.062 0.000 0.810 22 A CB 0.438 19.564 19.000 0.210 0.000 1.066 22 A HN 0.539 nan 8.150 nan 0.000 0.492 23 P HA 0.067 nan 4.420 nan 0.000 0.265 23 P C 0.687 177.906 177.300 -0.136 0.000 1.187 23 P CA 0.003 63.035 63.100 -0.113 0.000 0.766 23 P CB 0.400 31.996 31.700 -0.175 0.000 0.820 24 R N 1.877 122.328 120.500 -0.082 0.000 2.316 24 R HA -0.113 4.227 4.340 0.000 0.000 0.232 24 R C 0.619 176.889 176.300 -0.050 0.000 1.137 24 R CA 1.628 57.696 56.100 -0.054 0.000 1.012 24 R CB -0.236 30.059 30.300 -0.009 0.000 0.859 24 R HN 0.563 nan 8.270 nan 0.000 0.474 25 S N -1.480 114.134 115.700 -0.144 0.000 2.751 25 S HA 0.285 4.755 4.470 0.000 0.000 0.247 25 S C 0.539 174.861 174.600 -0.464 0.000 1.103 25 S CA -0.854 57.219 58.200 -0.213 0.000 1.090 25 S CB 0.874 63.962 63.200 -0.187 0.000 0.928 25 S HN 0.005 nan 8.310 nan 0.000 0.502 26 K N 0.686 120.690 120.400 -0.660 0.000 2.214 26 K HA 0.253 4.573 4.320 0.000 0.000 0.201 26 K C -0.720 174.764 176.600 -1.860 0.000 1.049 26 K CA 0.680 56.189 56.287 -1.297 0.000 0.978 26 K CB 0.165 31.783 32.500 -1.470 0.000 0.842 26 K HN 0.638 nan 8.250 nan 0.000 0.474 27 W N 3.007 123.867 121.300 -0.734 0.000 2.319 27 W HA 0.301 4.962 4.660 0.000 0.000 0.288 27 W C -1.886 173.978 176.519 -1.093 0.000 0.959 27 W CA -1.703 54.942 57.345 -1.167 0.000 1.784 27 W CB 0.915 29.874 29.460 -0.835 0.000 1.848 27 W HN -0.025 nan 8.180 nan 0.000 0.408 28 P HA -0.201 nan 4.420 nan 0.000 0.223 28 P C 0.767 177.843 177.300 -0.374 0.000 1.144 28 P CA 1.747 64.443 63.100 -0.673 0.000 0.783 28 P CB 0.100 31.223 31.700 -0.961 0.000 0.771 29 W N -1.196 120.042 121.300 -0.104 0.000 2.863 29 W HA 0.283 4.943 4.660 0.000 0.000 0.258 29 W C 0.809 177.341 176.519 0.021 0.000 1.298 29 W CA -0.464 56.869 57.345 -0.021 0.000 1.451 29 W CB -1.536 27.932 29.460 0.014 0.000 1.107 29 W HN -0.233 nan 8.180 nan 0.000 0.641 30 Q N 2.260 122.101 119.800 0.068 0.000 2.315 30 Q HA 0.173 4.513 4.340 0.000 0.000 0.289 30 Q C 0.057 176.167 176.000 0.184 0.000 1.044 30 Q CA 0.581 56.444 55.803 0.101 0.000 0.920 30 Q CB 1.374 30.056 28.738 -0.094 0.000 1.214 30 Q HN 0.284 nan 8.270 nan 0.000 0.392 31 V N -0.565 119.493 119.914 0.241 0.000 3.078 31 V HA 0.809 4.929 4.120 0.000 0.000 0.311 31 V C -0.861 175.446 176.094 0.356 0.000 1.138 31 V CA -0.875 61.580 62.300 0.258 0.000 1.007 31 V CB 2.410 34.322 31.823 0.148 0.000 1.045 31 V HN 0.635 nan 8.190 nan 0.000 0.432 32 S N 2.813 118.654 115.700 0.235 0.000 2.552 32 S HA 0.714 5.184 4.470 0.000 0.000 0.314 32 S C -0.742 173.872 174.600 0.024 0.000 1.099 32 S CA -0.718 57.599 58.200 0.197 0.000 1.070 32 S CB 0.660 63.782 63.200 -0.130 0.000 0.998 32 S HN 0.839 nan 8.310 nan 0.000 0.474 33 L N 5.281 126.420 121.223 -0.141 0.000 2.326 33 L HA 0.640 4.980 4.340 0.000 0.000 0.278 33 L C 0.427 177.275 176.870 -0.036 0.000 1.092 33 L CA -0.810 53.911 54.840 -0.198 0.000 0.810 33 L CB 0.634 42.362 42.059 -0.553 0.000 1.153 33 L HN 0.521 nan 8.230 nan 0.000 0.439 34 R N 2.321 122.993 120.500 0.287 0.000 2.750 34 R HA 0.695 5.036 4.340 0.000 0.000 0.281 34 R C -1.062 175.596 176.300 0.597 0.000 0.972 34 R CA -0.816 55.572 56.100 0.479 0.000 0.912 34 R CB 2.230 32.784 30.300 0.424 0.000 1.187 34 R HN 0.359 nan 8.270 nan 0.000 0.464 35 V N -0.033 120.087 119.914 0.344 0.000 2.667 35 V HA 0.304 4.424 4.120 0.000 0.000 0.308 35 V C -0.021 175.971 176.094 -0.172 0.000 1.048 35 V CA -1.135 61.193 62.300 0.047 0.000 0.928 35 V CB 1.612 33.223 31.823 -0.352 0.000 1.004 35 V HN 0.729 nan 8.190 nan 0.000 0.444 36 H N 3.953 122.665 119.070 -0.596 0.000 2.899 36 H HA 0.344 4.901 4.556 0.000 0.000 0.303 36 H C 0.143 175.042 175.328 -0.714 0.000 1.042 36 H CA -0.375 54.899 56.048 -1.291 0.000 1.479 36 H CB 0.042 29.052 29.762 -1.253 0.000 1.493 36 H HN 0.707 nan 8.280 nan 0.000 0.534 37 Y N 2.004 122.054 120.300 -0.417 0.000 2.832 37 Y HA -0.196 4.354 4.550 0.000 0.000 0.353 37 Y C -0.340 175.339 175.900 -0.368 0.000 1.270 37 Y CA -0.766 57.128 58.100 -0.343 0.000 1.444 37 Y CB 0.016 38.350 38.460 -0.208 0.000 1.321 37 Y HN 0.634 nan 8.280 nan 0.000 0.680 38 W N 3.958 125.255 121.300 -0.006 0.000 2.081 38 W HA 0.321 4.981 4.660 0.000 0.000 0.433 38 W C -0.083 176.421 176.519 -0.025 0.000 0.876 38 W CA -0.682 56.653 57.345 -0.017 0.000 1.631 38 W CB -0.222 29.318 29.460 0.133 0.000 1.757 38 W HN 0.498 nan 8.180 nan 0.000 0.298 39 M N 0.388 119.774 119.600 -0.358 0.000 2.250 39 M HA 0.392 4.872 4.480 0.000 0.000 0.344 39 M C 0.201 176.621 176.300 0.200 0.000 1.150 39 M CA -0.473 54.695 55.300 -0.221 0.000 1.147 39 M CB 0.772 32.903 32.600 -0.783 0.000 1.498 39 M HN 0.350 nan 8.290 nan 0.000 0.461 40 H N 2.739 121.933 119.070 0.207 0.000 2.790 40 H HA 0.278 4.834 4.556 0.000 0.000 0.358 40 H C -0.505 174.955 175.328 0.219 0.000 1.103 40 H CA 0.429 56.542 56.048 0.109 0.000 1.426 40 H CB 0.544 30.224 29.762 -0.138 0.000 1.424 40 H HN 0.756 nan 8.280 nan 0.000 0.599 41 F N 0.562 120.160 119.950 -0.587 0.000 2.974 41 F HA 0.447 4.974 4.527 0.000 0.000 0.357 41 F C -1.045 174.505 175.800 -0.417 0.000 1.114 41 F CA -0.757 57.015 58.000 -0.379 0.000 1.099 41 F CB -0.149 38.749 39.000 -0.170 0.000 1.205 41 F HN 0.562 nan 8.300 nan 0.000 0.535 42 c N 0.205 118.126 118.600 -1.131 0.000 3.197 42 c HA 0.693 5.263 4.570 0.000 0.000 0.343 42 c C 0.508 174.332 174.090 -0.443 0.000 1.291 42 c CA -0.575 55.344 56.329 -0.684 0.000 1.191 42 c CB 1.071 43.115 42.510 -0.776 0.000 1.444 42 c HN 0.771 nan 8.230 nan 0.000 0.468 43 G N -0.212 108.519 108.800 -0.116 0.000 2.705 43 G HA2 0.883 4.843 3.960 0.000 0.000 0.299 43 G HA3 0.883 4.843 3.960 0.000 0.000 0.299 43 G C -0.222 174.667 174.900 -0.018 0.000 1.315 43 G CA 0.166 45.311 45.100 0.075 0.000 1.045 43 G HN 1.516 nan 8.290 nan 0.000 0.517 44 G N -1.609 107.226 108.800 0.059 0.000 2.619 44 G HA2 0.672 4.632 3.960 0.000 0.000 0.305 44 G HA3 0.672 4.632 3.960 0.000 0.000 0.305 44 G C -1.045 173.920 174.900 0.109 0.000 1.330 44 G CA 0.357 45.485 45.100 0.047 0.000 0.789 44 G HN 1.587 nan 8.290 nan 0.000 0.487 45 S N -1.215 114.556 115.700 0.118 0.000 2.546 45 S HA 0.584 5.054 4.470 0.000 0.000 0.272 45 S C -1.344 173.360 174.600 0.174 0.000 1.140 45 S CA -0.628 57.678 58.200 0.176 0.000 0.920 45 S CB 1.884 65.143 63.200 0.099 0.000 1.083 45 S HN 1.098 nan 8.310 nan 0.000 0.476 46 L N 3.722 125.085 121.223 0.234 0.000 2.342 46 L HA 0.494 4.834 4.340 0.000 0.000 0.285 46 L C 0.652 177.645 176.870 0.206 0.000 1.095 46 L CA -0.251 54.720 54.840 0.218 0.000 0.843 46 L CB 0.115 42.308 42.059 0.223 0.000 1.201 46 L HN 0.843 nan 8.230 nan 0.000 0.445 47 I N 0.925 121.614 120.570 0.199 0.000 4.018 47 I HA 0.391 4.561 4.170 0.000 0.000 0.337 47 I C -0.175 176.096 176.117 0.258 0.000 1.327 47 I CA -0.347 61.055 61.300 0.170 0.000 1.100 47 I CB -0.088 37.975 38.000 0.106 0.000 1.025 47 I HN 0.688 nan 8.210 nan 0.000 0.396 48 H N -0.063 119.119 119.070 0.187 0.000 3.121 48 H HA 0.282 4.838 4.556 0.000 0.000 0.337 48 H C -2.692 172.761 175.328 0.208 0.000 1.198 48 H CA -0.801 55.371 56.048 0.206 0.000 1.274 48 H CB 1.764 31.684 29.762 0.264 0.000 1.954 48 H HN -0.323 nan 8.280 nan 0.000 0.531 49 P HA -0.188 nan 4.420 nan 0.000 0.222 49 P C 0.579 177.993 177.300 0.189 0.000 1.139 49 P CA 1.465 64.599 63.100 0.056 0.000 0.790 49 P CB 0.245 31.906 31.700 -0.064 0.000 0.757 50 Q N -3.507 116.551 119.800 0.430 0.000 2.140 50 Q HA 0.098 4.438 4.340 0.000 0.000 0.227 50 Q C -0.700 175.315 176.000 0.024 0.000 0.798 50 Q CA -0.143 55.773 55.803 0.189 0.000 0.987 50 Q CB 0.514 29.326 28.738 0.124 0.000 1.161 50 Q HN 0.133 nan 8.270 nan 0.000 0.480 51 W N 0.008 121.406 121.300 0.163 0.000 2.844 51 W HA 0.567 5.227 4.660 0.000 0.000 0.340 51 W C -0.917 175.649 176.519 0.078 0.000 1.093 51 W CA -0.660 56.728 57.345 0.072 0.000 1.212 51 W CB 1.695 31.165 29.460 0.017 0.000 1.422 51 W HN -0.328 nan 8.180 nan 0.000 0.515 52 V N 4.369 124.470 119.914 0.310 0.000 2.448 52 V HA 0.380 4.500 4.120 0.000 0.000 0.295 52 V C -0.725 175.473 176.094 0.174 0.000 1.025 52 V CA -1.022 61.395 62.300 0.194 0.000 0.859 52 V CB 1.280 33.172 31.823 0.115 0.000 0.988 52 V HN 0.369 nan 8.190 nan 0.000 0.431 53 L N 5.052 126.353 121.223 0.129 0.000 2.307 53 L HA 0.872 5.212 4.340 0.000 0.000 0.282 53 L C -0.009 176.888 176.870 0.044 0.000 1.051 53 L CA 1.121 56.014 54.840 0.089 0.000 0.804 53 L CB 1.623 43.723 42.059 0.067 0.000 1.197 53 L HN 0.856 nan 8.230 nan 0.000 0.431 54 T N 3.000 117.559 114.554 0.010 0.000 2.711 54 T HA 0.748 5.098 4.350 0.000 0.000 0.302 54 T C -1.389 173.241 174.700 -0.117 0.000 1.373 54 T CA -0.099 61.966 62.100 -0.059 0.000 1.000 54 T CB 0.957 69.771 68.868 -0.090 0.000 1.483 54 T HN 0.941 nan 8.240 nan 0.000 0.499 55 A N 0.960 123.660 122.820 -0.199 0.000 2.363 55 A HA 0.691 5.011 4.320 0.000 0.000 0.270 55 A C 1.547 178.895 177.584 -0.393 0.000 1.121 55 A CA 0.346 52.213 52.037 -0.283 0.000 0.800 55 A CB 0.109 18.918 19.000 -0.319 0.000 1.052 55 A HN 1.267 nan 8.150 nan 0.000 0.493 56 A N 1.615 124.118 122.820 -0.529 0.000 1.933 56 A HA -0.171 4.149 4.320 0.000 0.000 0.218 56 A C 1.831 179.017 177.584 -0.663 0.000 1.175 56 A CA 1.766 53.384 52.037 -0.698 0.000 0.628 56 A CB -1.056 17.220 19.000 -1.207 0.000 0.814 56 A HN 1.135 nan 8.150 nan 0.000 0.444 57 H N -1.505 117.177 119.070 -0.647 0.000 2.541 57 H HA -0.124 4.432 4.556 0.000 0.000 0.289 57 H C 1.742 177.067 175.328 -0.006 0.000 1.054 57 H CA 1.453 57.428 56.048 -0.122 0.000 1.250 57 H CB -0.649 29.168 29.762 0.092 0.000 1.369 57 H HN 0.437 nan 8.280 nan 0.000 0.578 58 c N 1.266 119.636 118.600 -0.383 0.000 2.467 58 c HA 0.138 4.708 4.570 0.000 0.000 0.279 58 c C 1.520 175.683 174.090 0.122 0.000 1.347 58 c CA 0.314 56.553 56.329 -0.150 0.000 1.748 58 c CB -0.307 42.017 42.510 -0.310 0.000 1.977 58 c HN 0.535 nan 8.230 nan 0.000 0.501 59 V N -1.562 118.368 119.914 0.026 0.000 3.019 59 V HA 0.504 4.624 4.120 0.000 0.000 0.317 59 V C -0.492 175.649 176.094 0.077 0.000 1.094 59 V CA -0.902 61.451 62.300 0.088 0.000 1.000 59 V CB 0.737 32.605 31.823 0.075 0.000 1.060 59 V HN 0.109 nan 8.190 nan 0.000 0.443 60 D N 0.812 121.224 120.400 0.020 0.000 2.982 60 D HA -0.107 4.533 4.640 0.000 0.000 0.222 60 D C 0.860 177.185 176.300 0.041 0.000 1.124 60 D CA 0.482 54.496 54.000 0.023 0.000 0.810 60 D CB 0.587 41.393 40.800 0.011 0.000 1.152 60 D HN 0.550 nan 8.370 nan 0.000 0.538 61 L N 4.567 125.813 121.223 0.038 0.000 2.127 61 L HA -0.126 4.214 4.340 0.000 0.000 0.211 61 L C 2.495 179.404 176.870 0.065 0.000 1.089 61 L CA 1.976 56.843 54.840 0.045 0.000 0.757 61 L CB -0.868 41.202 42.059 0.020 0.000 0.899 61 L HN 0.624 nan 8.230 nan 0.000 0.434 62 A N -0.819 122.036 122.820 0.058 0.000 2.015 62 A HA -0.007 4.313 4.320 0.000 0.000 0.219 62 A C 2.357 180.050 177.584 0.182 0.000 1.163 62 A CA 1.282 53.369 52.037 0.082 0.000 0.646 62 A CB -0.657 18.363 19.000 0.033 0.000 0.806 62 A HN 0.342 nan 8.150 nan 0.000 0.448 63 A N -1.365 121.535 122.820 0.134 0.000 2.235 63 A HA 0.466 4.786 4.320 0.000 0.000 0.208 63 A C 0.785 178.552 177.584 0.305 0.000 1.172 63 A CA 0.294 52.422 52.037 0.152 0.000 0.786 63 A CB -0.290 18.729 19.000 0.032 0.000 0.804 63 A HN 0.431 nan 8.150 nan 0.000 0.479 64 L N -1.571 119.836 121.223 0.307 0.000 2.303 64 L HA 0.774 5.114 4.340 0.000 0.000 0.266 64 L C -0.106 176.899 176.870 0.226 0.000 1.011 64 L CA -0.940 54.086 54.840 0.310 0.000 0.818 64 L CB 2.021 44.196 42.059 0.194 0.000 1.326 64 L HN 0.283 nan 8.230 nan 0.000 0.435 65 R N 0.535 121.126 120.500 0.151 0.000 2.736 65 R HA 0.493 4.833 4.340 0.000 0.000 0.250 65 R C -2.059 174.229 176.300 -0.020 0.000 1.098 65 R CA -0.479 55.574 56.100 -0.078 0.000 0.978 65 R CB 1.755 31.764 30.300 -0.485 0.000 1.263 65 R HN 0.288 nan 8.270 nan 0.000 0.460 66 V N 3.452 123.335 119.914 -0.053 0.000 2.472 66 V HA 0.445 4.565 4.120 0.000 0.000 0.290 66 V C -0.449 175.618 176.094 -0.044 0.000 1.037 66 V CA -0.437 61.848 62.300 -0.025 0.000 0.908 66 V CB 1.652 33.469 31.823 -0.010 0.000 0.985 66 V HN 0.679 nan 8.190 nan 0.000 0.454 67 Q N 4.035 123.821 119.800 -0.023 0.000 2.322 67 Q HA 0.564 4.905 4.340 0.000 0.000 0.265 67 Q C -0.815 175.193 176.000 0.013 0.000 0.985 67 Q CA -0.264 55.519 55.803 -0.034 0.000 0.849 67 Q CB 1.484 30.177 28.738 -0.075 0.000 1.274 67 Q HN 0.664 nan 8.270 nan 0.000 0.449 68 L N 1.759 122.994 121.223 0.020 0.000 2.475 68 L HA 0.353 4.693 4.340 0.000 0.000 0.212 68 L C 1.032 177.961 176.870 0.098 0.000 1.204 68 L CA -0.628 54.247 54.840 0.059 0.000 0.843 68 L CB 0.167 42.250 42.059 0.041 0.000 1.360 68 L HN 0.633 nan 8.230 nan 0.000 0.527 69 R N 1.203 121.766 120.500 0.105 0.000 2.679 69 R HA 0.103 4.443 4.340 0.000 0.000 0.268 69 R C -0.856 175.519 176.300 0.125 0.000 1.044 69 R CA 0.216 56.403 56.100 0.146 0.000 1.105 69 R CB 0.437 30.759 30.300 0.037 0.000 0.989 69 R HN 0.785 nan 8.270 nan 0.000 0.447 70 E N 1.894 122.225 120.200 0.219 0.000 2.380 70 E HA 0.025 4.375 4.350 0.000 0.000 0.281 70 E C -0.607 176.133 176.600 0.233 0.000 0.999 70 E CA -0.803 55.689 56.400 0.153 0.000 0.800 70 E CB 1.076 30.823 29.700 0.079 0.000 1.228 70 E HN 0.372 nan 8.360 nan 0.000 0.436 71 Q N 0.604 120.462 119.800 0.098 0.000 2.187 71 Q HA 0.038 4.378 4.340 0.000 0.000 0.199 71 Q C -0.241 175.654 176.000 -0.176 0.000 0.957 71 Q CA 1.487 57.263 55.803 -0.046 0.000 0.857 71 Q CB 0.319 28.970 28.738 -0.146 0.000 0.929 71 Q HN 0.513 nan 8.270 nan 0.000 0.453 72 H N -0.138 119.066 119.070 0.223 0.000 2.658 72 H HA 0.150 4.706 4.556 0.000 0.000 0.337 72 H C 0.627 176.016 175.328 0.102 0.000 1.009 72 H CA -0.459 55.711 56.048 0.203 0.000 1.231 72 H CB 1.407 31.266 29.762 0.161 0.000 1.508 72 H HN 0.107 nan 8.280 nan 0.000 0.517 73 L N 1.752 123.017 121.223 0.071 0.000 2.011 73 L HA -0.307 4.033 4.340 0.000 0.000 0.225 73 L C 0.749 177.351 176.870 -0.447 0.000 1.084 73 L CA 2.183 56.745 54.840 -0.462 0.000 0.791 73 L CB -0.151 41.389 42.059 -0.866 0.000 0.898 73 L HN 0.635 nan 8.230 nan 0.000 0.440 74 Y N -3.844 116.561 120.300 0.175 0.000 2.612 74 Y HA 0.163 4.713 4.550 0.000 0.000 0.250 74 Y C 0.650 176.688 175.900 0.231 0.000 1.175 74 Y CA -1.035 57.153 58.100 0.147 0.000 1.205 74 Y CB -0.106 38.435 38.460 0.134 0.000 1.201 74 Y HN 0.031 nan 8.280 nan 0.000 0.532 80 D N 1.477 121.897 120.400 0.033 0.000 2.406 80 D HA 0.101 4.741 4.640 0.000 0.000 0.234 80 D C 0.315 176.603 176.300 -0.019 0.000 1.196 80 D CA 0.771 54.780 54.000 0.016 0.000 0.881 80 D CB 0.601 41.445 40.800 0.073 0.000 1.205 80 D HN 0.106 nan 8.370 nan 0.000 0.453 81 Q N 0.853 120.627 119.800 -0.044 0.000 3.966 81 Q HA 0.181 4.521 4.340 0.000 0.000 0.198 81 Q C -1.484 174.464 176.000 -0.085 0.000 0.872 81 Q CA -0.489 55.279 55.803 -0.058 0.000 0.767 81 Q CB 0.218 28.930 28.738 -0.044 0.000 1.516 81 Q HN 0.161 nan 8.270 nan 0.000 0.434 82 L N 2.430 123.571 121.223 -0.137 0.000 2.455 82 L HA 0.276 4.616 4.340 0.000 0.000 0.272 82 L C -0.289 176.469 176.870 -0.187 0.000 1.174 82 L CA 0.715 55.428 54.840 -0.211 0.000 0.869 82 L CB 0.078 41.889 42.059 -0.413 0.000 1.130 82 L HN 0.515 nan 8.230 nan 0.000 0.474 83 L N 5.888 127.018 121.223 -0.156 0.000 2.313 83 L HA 0.535 4.875 4.340 0.000 0.000 0.283 83 L C -2.126 174.666 176.870 -0.130 0.000 1.013 83 L CA -1.827 52.942 54.840 -0.120 0.000 0.816 83 L CB 1.875 43.890 42.059 -0.074 0.000 1.236 83 L HN 0.440 nan 8.230 nan 0.000 0.419 84 P HA 0.138 nan 4.420 nan 0.000 0.274 84 P C -0.795 176.458 177.300 -0.078 0.000 1.237 84 P CA -0.338 62.701 63.100 -0.101 0.000 0.793 84 P CB 1.694 33.343 31.700 -0.086 0.000 0.977 85 V N -1.075 118.804 119.914 -0.058 0.000 2.394 85 V HA 0.325 4.445 4.120 0.000 0.000 0.282 85 V C 1.566 177.614 176.094 -0.077 0.000 1.031 85 V CA -0.161 62.099 62.300 -0.067 0.000 0.881 85 V CB 0.660 32.462 31.823 -0.035 0.000 0.982 85 V HN 0.663 nan 8.190 nan 0.000 0.451 86 S N 3.685 119.311 115.700 -0.125 0.000 2.371 86 S HA 0.077 4.547 4.470 0.000 0.000 0.224 86 S C 0.933 175.466 174.600 -0.112 0.000 1.029 86 S CA 1.161 59.285 58.200 -0.127 0.000 0.978 86 S CB -0.124 62.967 63.200 -0.183 0.000 0.833 86 S HN 0.939 nan 8.310 nan 0.000 0.466 87 R N -0.473 119.941 120.500 -0.143 0.000 2.643 87 R HA 0.537 4.877 4.340 0.000 0.000 0.269 87 R C -2.035 174.234 176.300 -0.051 0.000 1.037 87 R CA -0.597 55.451 56.100 -0.086 0.000 0.894 87 R CB 1.081 31.325 30.300 -0.093 0.000 1.238 87 R HN 0.277 nan 8.270 nan 0.000 0.459 88 I N 5.161 125.732 120.570 0.002 0.000 2.406 88 I HA 0.406 4.576 4.170 0.000 0.000 0.290 88 I C -0.434 175.709 176.117 0.043 0.000 0.999 88 I CA -0.833 60.487 61.300 0.034 0.000 1.124 88 I CB 1.934 39.959 38.000 0.042 0.000 1.289 88 I HN 0.474 nan 8.210 nan 0.000 0.441 89 I N 6.964 127.566 120.570 0.054 0.000 2.466 89 I HA 0.299 4.469 4.170 0.000 0.000 0.279 89 I C -0.471 175.737 176.117 0.152 0.000 1.033 89 I CA -0.615 60.697 61.300 0.020 0.000 1.123 89 I CB 1.729 39.575 38.000 -0.257 0.000 1.237 89 I HN 0.194 nan 8.210 nan 0.000 0.460 90 V N 4.785 124.792 119.914 0.154 0.000 2.509 90 V HA 0.169 4.289 4.120 0.000 0.000 0.284 90 V C 0.242 176.448 176.094 0.186 0.000 1.047 90 V CA -0.581 61.800 62.300 0.135 0.000 0.952 90 V CB 1.333 33.213 31.823 0.095 0.000 0.988 90 V HN 0.606 nan 8.190 nan 0.000 0.469 91 H N 7.869 126.866 119.070 -0.123 0.000 3.001 91 H HA 0.061 4.617 4.556 0.000 0.000 0.334 91 H C -1.323 173.986 175.328 -0.032 0.000 1.034 91 H CA -0.556 55.273 56.048 -0.366 0.000 1.420 91 H CB 1.117 30.382 29.762 -0.828 0.000 1.405 91 H HN 0.402 nan 8.280 nan 0.000 0.593 92 P HA -0.151 nan 4.420 nan 0.000 0.221 92 P C 0.508 177.851 177.300 0.071 0.000 1.150 92 P CA 1.294 64.364 63.100 -0.050 0.000 0.800 92 P CB 0.356 32.011 31.700 -0.075 0.000 0.787 93 Q N -1.511 118.406 119.800 0.194 0.000 2.403 93 Q HA 0.073 4.413 4.340 0.000 0.000 0.203 93 Q C 0.245 176.388 176.000 0.239 0.000 0.932 93 Q CA -0.315 55.635 55.803 0.245 0.000 0.945 93 Q CB -0.318 28.607 28.738 0.312 0.000 1.045 93 Q HN 0.203 nan 8.270 nan 0.000 0.511 94 F N 0.218 120.240 119.950 0.121 0.000 2.472 94 F HA 0.030 4.557 4.527 0.000 0.000 0.364 94 F C 0.257 176.132 175.800 0.126 0.000 1.090 94 F CA -0.093 57.941 58.000 0.057 0.000 1.188 94 F CB 0.444 39.440 39.000 -0.005 0.000 1.105 94 F HN -0.038 nan 8.300 nan 0.000 0.536 95 Y N 3.132 122.859 120.300 -0.955 0.000 2.731 95 Y HA 0.341 4.891 4.550 0.000 0.000 0.269 95 Y C -0.146 175.120 175.900 -1.057 0.000 1.156 95 Y CA 0.326 57.932 58.100 -0.824 0.000 1.191 95 Y CB 0.378 38.610 38.460 -0.381 0.000 1.382 95 Y HN 0.459 nan 8.280 nan 0.000 0.477 96 T N 0.196 114.092 114.554 -1.096 0.000 2.916 96 T HA 0.568 4.918 4.350 0.000 0.000 0.305 96 T C 0.681 175.115 174.700 -0.443 0.000 1.119 96 T CA -0.108 61.525 62.100 -0.777 0.000 1.008 96 T CB 1.688 70.238 68.868 -0.529 0.000 1.129 96 T HN 0.154 nan 8.240 nan 0.000 0.480 97 A N 1.414 124.064 122.820 -0.283 0.000 1.883 97 A HA -0.131 4.189 4.320 0.000 0.000 0.217 97 A C 2.011 179.201 177.584 -0.658 0.000 1.186 97 A CA 1.766 53.641 52.037 -0.269 0.000 0.624 97 A CB -0.704 18.063 19.000 -0.388 0.000 0.822 97 A HN 0.749 nan 8.150 nan 0.000 0.444 98 Q N -0.055 119.155 119.800 -0.984 0.000 2.234 98 Q HA -0.057 4.283 4.340 0.000 0.000 0.206 98 Q C 1.740 177.477 176.000 -0.437 0.000 0.980 98 Q CA 1.469 56.639 55.803 -1.056 0.000 0.869 98 Q CB -0.491 27.734 28.738 -0.855 0.000 0.912 98 Q HN 0.796 nan 8.270 nan 0.000 0.436 99 I N -1.084 119.297 120.570 -0.315 0.000 3.059 99 I HA 0.090 4.260 4.170 0.000 0.000 0.270 99 I C 1.027 177.094 176.117 -0.084 0.000 1.238 99 I CA 0.486 61.690 61.300 -0.160 0.000 1.478 99 I CB -0.432 37.486 38.000 -0.137 0.000 1.097 99 I HN 0.265 nan 8.210 nan 0.000 0.455 100 G N 0.472 109.232 108.800 -0.068 0.000 2.566 100 G HA2 0.129 4.089 3.960 0.000 0.000 0.599 100 G HA3 0.129 4.089 3.960 0.000 0.000 0.599 100 G C 0.324 175.258 174.900 0.057 0.000 1.292 100 G CA -0.429 44.676 45.100 0.009 0.000 0.922 100 G HN 0.903 nan 8.290 nan 0.000 0.514 101 A N -1.228 121.574 122.820 -0.029 0.000 2.872 101 A HA -0.110 4.210 4.320 0.000 0.000 0.273 101 A C 0.699 178.107 177.584 -0.292 0.000 1.442 101 A CA 1.966 53.806 52.037 -0.327 0.000 0.801 101 A CB -1.615 17.262 19.000 -0.206 0.000 1.031 101 A HN 2.140 nan 8.150 nan 0.000 0.582 102 D N 0.281 120.586 120.400 -0.159 0.000 2.545 102 D HA 0.473 5.113 4.640 0.000 0.000 0.227 102 D C -0.164 175.896 176.300 -0.399 0.000 1.150 102 D CA 0.649 54.489 54.000 -0.267 0.000 1.046 102 D CB -0.373 40.443 40.800 0.028 0.000 1.098 102 D HN 0.680 nan 8.370 nan 0.000 0.502 103 I N 0.784 121.014 120.570 -0.567 0.000 2.827 103 I HA 0.628 4.798 4.170 0.000 0.000 0.298 103 I C -1.821 174.094 176.117 -0.336 0.000 1.235 103 I CA -0.555 60.486 61.300 -0.431 0.000 1.021 103 I CB 1.882 39.563 38.000 -0.531 0.000 1.259 103 I HN 0.222 nan 8.210 nan 0.000 0.427 104 A N 6.764 129.525 122.820 -0.098 0.000 2.604 104 A HA 0.796 5.116 4.320 0.000 0.000 0.295 104 A C -2.188 175.492 177.584 0.161 0.000 1.067 104 A CA -0.508 51.576 52.037 0.078 0.000 0.683 104 A CB 1.661 20.630 19.000 -0.051 0.000 1.281 104 A HN 0.603 nan 8.150 nan 0.000 0.407 105 L N 0.893 122.238 121.223 0.204 0.000 2.342 105 L HA 0.698 5.038 4.340 0.000 0.000 0.271 105 L C -0.973 176.028 176.870 0.219 0.000 1.008 105 L CA -0.621 54.331 54.840 0.186 0.000 0.818 105 L CB 1.900 43.990 42.059 0.052 0.000 1.296 105 L HN 0.621 nan 8.230 nan 0.000 0.427 106 L N 2.052 123.428 121.223 0.255 0.000 2.381 106 L HA 0.490 4.830 4.340 0.000 0.000 0.274 106 L C -0.517 176.347 176.870 -0.010 0.000 0.988 106 L CA -0.458 54.447 54.840 0.108 0.000 0.824 106 L CB 2.122 44.213 42.059 0.053 0.000 1.263 106 L HN 0.589 nan 8.230 nan 0.000 0.410 107 E N 3.661 123.638 120.200 -0.371 0.000 2.197 107 E HA 0.469 4.819 4.350 0.000 0.000 0.281 107 E C -1.028 175.303 176.600 -0.449 0.000 0.995 107 E CA -0.651 55.207 56.400 -0.903 0.000 0.808 107 E CB 1.295 30.166 29.700 -1.382 0.000 1.093 107 E HN 0.486 nan 8.360 nan 0.000 0.394 108 L N 4.068 125.070 121.223 -0.369 0.000 2.417 108 L HA 0.127 4.467 4.340 0.000 0.000 0.268 108 L C 1.582 178.335 176.870 -0.196 0.000 1.158 108 L CA 0.019 54.741 54.840 -0.197 0.000 0.819 108 L CB 0.846 42.836 42.059 -0.115 0.000 1.112 108 L HN 0.808 nan 8.230 nan 0.000 0.458 109 E N 1.117 121.238 120.200 -0.132 0.000 2.077 109 E HA -0.107 4.243 4.350 0.000 0.000 0.193 109 E C -0.115 176.431 176.600 -0.090 0.000 0.989 109 E CA 1.185 57.520 56.400 -0.108 0.000 0.800 109 E CB 0.394 30.046 29.700 -0.079 0.000 0.746 109 E HN 0.571 nan 8.360 nan 0.000 0.452 110 E N -0.197 119.960 120.200 -0.073 0.000 2.317 110 E HA 0.303 4.653 4.350 0.000 0.000 0.270 110 E C -2.513 174.069 176.600 -0.030 0.000 0.885 110 E CA -2.289 54.084 56.400 -0.045 0.000 0.760 110 E CB 2.118 31.799 29.700 -0.032 0.000 1.227 110 E HN -0.021 nan 8.360 nan 0.000 0.434 111 P HA -0.030 nan 4.420 nan 0.000 0.278 111 P C -0.897 176.418 177.300 0.024 0.000 1.270 111 P CA -0.302 62.815 63.100 0.028 0.000 0.800 111 P CB 0.392 32.118 31.700 0.044 0.000 1.142 112 V N -3.384 116.552 119.914 0.038 0.000 2.769 112 V HA 0.504 4.624 4.120 0.000 0.000 0.312 112 V C -0.412 175.704 176.094 0.036 0.000 1.061 112 V CA -1.067 61.254 62.300 0.036 0.000 0.931 112 V CB 1.907 33.761 31.823 0.051 0.000 1.010 112 V HN 0.282 nan 8.190 nan 0.000 0.433 113 K N 3.561 123.980 120.400 0.033 0.000 2.219 113 K HA 0.491 4.811 4.320 0.000 0.000 0.280 113 K C -0.095 176.536 176.600 0.051 0.000 1.104 113 K CA -0.499 55.808 56.287 0.034 0.000 0.925 113 K CB 0.728 33.244 32.500 0.026 0.000 1.261 113 K HN 0.978 nan 8.250 nan 0.000 0.445 114 V N 1.618 121.568 119.914 0.060 0.000 2.999 114 V HA 0.269 4.389 4.120 0.000 0.000 0.307 114 V C 0.213 176.363 176.094 0.093 0.000 1.084 114 V CA 0.021 62.378 62.300 0.095 0.000 1.155 114 V CB 0.922 32.807 31.823 0.103 0.000 0.975 114 V HN 0.872 nan 8.190 nan 0.000 0.490 115 S N 1.180 116.962 115.700 0.138 0.000 2.800 115 S HA 0.433 4.903 4.470 0.000 0.000 0.293 115 S C 0.922 175.636 174.600 0.190 0.000 1.209 115 S CA -0.023 58.248 58.200 0.118 0.000 0.884 115 S CB 0.825 64.089 63.200 0.107 0.000 1.244 115 S HN 1.691 nan 8.310 nan 0.000 0.540 116 S N 0.213 115.951 115.700 0.064 0.000 2.383 116 S HA -0.083 4.387 4.470 0.000 0.000 0.227 116 S C 1.291 175.799 174.600 -0.153 0.000 1.026 116 S CA 1.055 59.232 58.200 -0.038 0.000 0.981 116 S CB -1.034 62.004 63.200 -0.270 0.000 0.818 116 S HN 0.753 nan 8.310 nan 0.000 0.472 117 H N -0.218 118.849 119.070 -0.005 0.000 2.544 117 H HA 0.455 5.011 4.556 0.000 0.000 0.269 117 H C 0.009 175.254 175.328 -0.139 0.000 0.970 117 H CA 0.674 56.665 56.048 -0.094 0.000 1.219 117 H CB 0.554 30.278 29.762 -0.062 0.000 1.421 117 H HN 0.324 nan 8.280 nan 0.000 0.555 118 V N 3.370 123.299 119.914 0.025 0.000 2.555 118 V HA 0.240 4.361 4.120 0.000 0.000 0.283 118 V C -1.084 175.051 176.094 0.068 0.000 1.020 118 V CA -0.544 61.746 62.300 -0.017 0.000 0.883 118 V CB 1.172 33.019 31.823 0.041 0.000 1.030 118 V HN 0.558 nan 8.190 nan 0.000 0.448 119 H N 2.215 121.340 119.070 0.091 0.000 2.966 119 H HA 0.600 5.156 4.556 0.000 0.000 0.330 119 H C -0.395 175.077 175.328 0.241 0.000 1.292 119 H CA -0.133 55.993 56.048 0.129 0.000 1.127 119 H CB 1.757 31.579 29.762 0.100 0.000 1.863 119 H HN 0.525 nan 8.280 nan 0.000 0.543 120 T N -1.035 113.774 114.554 0.424 0.000 2.766 120 T HA 0.344 4.694 4.350 0.000 0.000 0.295 120 T C 0.285 175.251 174.700 0.444 0.000 1.024 120 T CA -0.580 61.737 62.100 0.361 0.000 1.018 120 T CB 1.280 70.280 68.868 0.219 0.000 1.002 120 T HN 0.428 nan 8.240 nan 0.000 0.532 121 V N 0.650 120.652 119.914 0.148 0.000 2.581 121 V HA 0.518 4.638 4.120 0.000 0.000 0.303 121 V C -0.026 175.996 176.094 -0.119 0.000 1.041 121 V CA -0.623 61.507 62.300 -0.283 0.000 0.907 121 V CB 1.866 33.134 31.823 -0.925 0.000 0.994 121 V HN 1.174 nan 8.190 nan 0.000 0.442 122 T N 8.019 122.514 114.554 -0.098 0.000 2.761 122 T HA 0.418 4.768 4.350 0.000 0.000 0.296 122 T C 0.086 174.788 174.700 0.004 0.000 0.934 122 T CA -0.075 62.028 62.100 0.006 0.000 1.091 122 T CB 0.299 69.198 68.868 0.052 0.000 0.896 122 T HN 0.535 nan 8.240 nan 0.000 0.515 123 L N 5.966 127.217 121.223 0.047 0.000 2.452 123 L HA 0.313 4.653 4.340 0.000 0.000 0.267 123 L C -1.499 175.442 176.870 0.119 0.000 1.188 123 L CA -1.883 52.998 54.840 0.069 0.000 0.821 123 L CB 0.096 42.206 42.059 0.085 0.000 1.102 123 L HN 0.387 nan 8.230 nan 0.000 0.470 124 P HA 0.305 nan 4.420 nan 0.000 0.276 124 P C -2.697 174.695 177.300 0.152 0.000 1.252 124 P CA -1.732 61.503 63.100 0.225 0.000 0.802 124 P CB 0.312 32.293 31.700 0.468 0.000 1.035 125 P HA 0.142 nan 4.420 nan 0.000 0.274 125 P C 0.666 177.994 177.300 0.046 0.000 1.231 125 P CA -0.101 63.029 63.100 0.049 0.000 0.790 125 P CB 0.196 31.898 31.700 0.002 0.000 0.951 126 A N 1.557 124.402 122.820 0.041 0.000 2.186 126 A HA -0.140 4.180 4.320 0.000 0.000 0.219 126 A C 1.798 179.382 177.584 -0.001 0.000 1.159 126 A CA 1.828 53.884 52.037 0.032 0.000 0.680 126 A CB -1.177 17.835 19.000 0.020 0.000 0.787 126 A HN 0.526 nan 8.150 nan 0.000 0.467 127 S N -0.379 115.305 115.700 -0.026 0.000 2.421 127 S HA 0.023 4.493 4.470 0.000 0.000 0.224 127 S C 0.740 175.278 174.600 -0.104 0.000 1.035 127 S CA -0.154 58.013 58.200 -0.054 0.000 0.953 127 S CB -0.117 63.049 63.200 -0.056 0.000 0.810 127 S HN 0.544 nan 8.310 nan 0.000 0.497 128 E N 2.436 122.532 120.200 -0.173 0.000 2.558 128 E HA 0.012 4.362 4.350 0.000 0.000 0.255 128 E C 0.758 177.101 176.600 -0.429 0.000 0.968 128 E CA 0.376 56.527 56.400 -0.415 0.000 0.939 128 E CB 0.824 30.105 29.700 -0.699 0.000 0.921 128 E HN 0.504 nan 8.360 nan 0.000 0.477 129 T N 0.441 114.756 114.554 -0.399 0.000 3.001 129 T HA 0.099 4.449 4.350 0.000 0.000 0.251 129 T C 0.496 175.200 174.700 0.007 0.000 1.040 129 T CA -0.429 61.596 62.100 -0.125 0.000 0.985 129 T CB -0.209 68.630 68.868 -0.047 0.000 1.011 129 T HN 0.419 nan 8.240 nan 0.000 0.509 130 F N 2.064 122.017 119.950 0.004 0.000 2.688 130 F HA -0.114 4.413 4.527 0.000 0.000 0.276 130 F C -2.084 173.710 175.800 -0.010 0.000 1.034 130 F CA -0.758 57.241 58.000 -0.003 0.000 0.991 130 F CB -1.965 37.029 39.000 -0.009 0.000 1.119 130 F HN 0.215 nan 8.300 nan 0.000 0.837 131 P HA 0.198 nan 4.420 nan 0.000 0.276 131 P C -2.335 174.995 177.300 0.051 0.000 1.252 131 P CA -1.319 61.812 63.100 0.050 0.000 0.802 131 P CB 0.511 32.220 31.700 0.016 0.000 1.035 132 P HA 0.029 nan 4.420 nan 0.000 0.265 132 P C 0.828 178.138 177.300 0.017 0.000 1.193 132 P CA 1.015 64.127 63.100 0.020 0.000 0.765 132 P CB -0.031 31.677 31.700 0.015 0.000 0.823 133 G N 1.836 110.643 108.800 0.012 0.000 2.284 133 G HA2 -0.161 3.799 3.960 0.000 0.000 0.201 133 G HA3 -0.161 3.799 3.960 0.000 0.000 0.201 133 G C 0.194 175.107 174.900 0.021 0.000 0.998 133 G CA -0.495 44.611 45.100 0.011 0.000 0.651 133 G HN 0.412 nan 8.290 nan 0.000 0.489 134 M N 2.507 122.131 119.600 0.040 0.000 2.238 134 M HA 0.301 4.781 4.480 0.000 0.000 0.347 134 M C -2.170 174.167 176.300 0.062 0.000 1.173 134 M CA -1.585 53.757 55.300 0.069 0.000 1.147 134 M CB 0.241 32.920 32.600 0.131 0.000 1.547 134 M HN 0.081 nan 8.290 nan 0.000 0.455 135 P HA 0.275 nan 4.420 nan 0.000 0.280 135 P C -1.147 176.278 177.300 0.208 0.000 1.300 135 P CA -0.258 62.908 63.100 0.111 0.000 0.785 135 P CB 0.221 32.039 31.700 0.197 0.000 0.874 136 c N 4.086 122.704 118.600 0.030 0.000 2.563 136 c HA 0.633 5.203 4.570 0.000 0.000 0.314 136 c C -0.496 173.516 174.090 -0.129 0.000 1.199 136 c CA -0.355 56.042 56.329 0.114 0.000 1.564 136 c CB 0.856 43.354 42.510 -0.021 0.000 2.173 136 c HN 0.577 nan 8.230 nan 0.000 0.485 137 W N 1.100 122.408 121.300 0.013 0.000 2.781 137 W HA 0.744 5.404 4.660 0.000 0.000 0.345 137 W C -0.773 175.558 176.519 -0.313 0.000 1.085 137 W CA -0.672 56.570 57.345 -0.171 0.000 1.198 137 W CB 1.010 30.290 29.460 -0.300 0.000 1.423 137 W HN 0.380 nan 8.180 nan 0.000 0.532 138 V N 1.638 121.492 119.914 -0.101 0.000 2.769 138 V HA 0.821 4.941 4.120 0.000 0.000 0.312 138 V C -0.248 175.672 176.094 -0.289 0.000 1.061 138 V CA -0.985 61.230 62.300 -0.142 0.000 0.931 138 V CB 1.668 33.488 31.823 -0.005 0.000 1.010 138 V HN 0.570 nan 8.190 nan 0.000 0.433 139 T N -0.014 114.328 114.554 -0.353 0.000 2.912 139 T HA 0.944 5.295 4.350 0.000 0.000 0.299 139 T C -0.204 174.272 174.700 -0.373 0.000 1.052 139 T CA -0.239 61.567 62.100 -0.491 0.000 0.996 139 T CB 1.992 70.365 68.868 -0.825 0.000 1.070 139 T HN 1.515 nan 8.240 nan 0.000 0.465 140 G N 0.204 108.734 108.800 -0.450 0.000 2.322 140 G HA2 0.426 4.386 3.960 0.000 0.000 0.295 140 G HA3 0.426 4.386 3.960 0.000 0.000 0.295 140 G C -1.622 173.016 174.900 -0.437 0.000 1.369 140 G CA -0.881 43.970 45.100 -0.415 0.000 0.821 140 G HN 0.661 nan 8.290 nan 0.000 0.536 141 W N 1.359 122.600 121.300 -0.099 0.000 2.390 141 W HA 0.469 5.129 4.660 0.000 0.000 0.397 141 W C 0.725 177.196 176.519 -0.080 0.000 0.839 141 W CA -0.287 56.965 57.345 -0.155 0.000 2.576 141 W CB 1.002 30.216 29.460 -0.408 0.000 1.346 141 W HN 0.803 nan 8.180 nan 0.000 0.708 142 G N 0.488 109.395 108.800 0.179 0.000 2.532 142 G HA2 0.179 4.139 3.960 0.000 0.000 0.291 142 G HA3 0.179 4.139 3.960 0.000 0.000 0.291 142 G C -0.357 174.627 174.900 0.140 0.000 1.349 142 G CA -0.443 44.766 45.100 0.180 0.000 1.038 142 G HN -0.192 nan 8.290 nan 0.000 0.518 143 D N -0.259 120.217 120.400 0.127 0.000 2.525 143 D HA 0.049 4.689 4.640 0.000 0.000 0.235 143 D C 1.589 177.939 176.300 0.083 0.000 1.137 143 D CA 0.095 54.158 54.000 0.106 0.000 0.868 143 D CB 1.493 42.347 40.800 0.090 0.000 1.180 143 D HN 0.196 nan 8.370 nan 0.000 0.465 144 V N -1.116 118.847 119.914 0.081 0.000 3.646 144 V HA 0.182 4.302 4.120 0.000 0.000 0.277 144 V C 0.392 176.515 176.094 0.048 0.000 1.274 144 V CA 0.070 62.407 62.300 0.063 0.000 1.164 144 V CB -0.550 31.314 31.823 0.068 0.000 0.926 144 V HN 0.482 nan 8.190 nan 0.000 0.442 145 D N -0.997 119.432 120.400 0.048 0.000 2.972 145 D HA 0.085 4.725 4.640 0.000 0.000 0.294 145 D C -1.187 175.137 176.300 0.041 0.000 1.211 145 D CA -0.636 53.386 54.000 0.037 0.000 0.732 145 D CB 0.394 41.213 40.800 0.031 0.000 1.257 145 D HN 0.068 nan 8.370 nan 0.000 0.435 146 N N 2.459 121.179 118.700 0.032 0.000 2.359 146 N HA 0.078 4.818 4.740 0.000 0.000 0.261 146 N C -0.297 175.236 175.510 0.039 0.000 1.267 146 N CA 0.877 53.947 53.050 0.034 0.000 0.864 146 N CB 0.109 38.611 38.487 0.025 0.000 1.063 146 N HN 0.397 nan 8.380 nan 0.000 0.474 150 R N 1.411 121.972 120.500 0.101 0.000 2.594 150 R HA 0.409 4.749 4.340 0.000 0.000 0.272 150 R C 0.560 176.959 176.300 0.165 0.000 1.074 150 R CA -0.545 55.636 56.100 0.134 0.000 1.105 150 R CB 0.404 30.789 30.300 0.141 0.000 1.008 150 R HN 0.286 nan 8.270 nan 0.000 0.472 151 L N 3.459 124.804 121.223 0.204 0.000 2.294 151 L HA 0.118 4.458 4.340 0.000 0.000 0.203 151 L C -1.071 176.001 176.870 0.338 0.000 1.150 151 L CA -0.534 54.458 54.840 0.253 0.000 0.847 151 L CB -0.627 41.615 42.059 0.305 0.000 1.231 151 L HN 0.883 nan 8.230 nan 0.000 0.568 152 P HA -0.250 nan 4.420 nan 0.000 0.250 152 P C -0.439 176.704 177.300 -0.262 0.000 1.217 152 P CA 0.553 63.335 63.100 -0.531 0.000 0.762 152 P CB -1.037 30.441 31.700 -0.371 0.000 0.953 153 F N -3.215 116.846 119.950 0.184 0.000 2.905 153 F HA -0.135 4.392 4.527 0.000 0.000 0.291 153 F C -1.656 174.323 175.800 0.299 0.000 1.002 153 F CA -0.898 57.219 58.000 0.196 0.000 0.978 153 F CB -2.923 36.120 39.000 0.073 0.000 1.036 153 F HN 0.209 nan 8.300 nan 0.000 0.820 154 P HA 0.272 nan 4.420 nan 0.000 0.275 154 P C -0.024 177.398 177.300 0.203 0.000 1.228 154 P CA -0.438 62.776 63.100 0.189 0.000 0.786 154 P CB 1.751 33.527 31.700 0.127 0.000 0.927 155 L N 3.520 124.771 121.223 0.047 0.000 2.361 155 L HA 0.214 4.554 4.340 0.000 0.000 0.278 155 L C 0.083 176.810 176.870 -0.239 0.000 1.113 155 L CA 0.620 55.227 54.840 -0.389 0.000 0.849 155 L CB -0.254 41.534 42.059 -0.452 0.000 1.155 155 L HN 0.234 nan 8.230 nan 0.000 0.452 156 K N 4.850 125.094 120.400 -0.260 0.000 2.156 156 K HA 0.452 4.772 4.320 0.000 0.000 0.250 156 K C -0.976 175.517 176.600 -0.179 0.000 0.955 156 K CA -0.712 55.500 56.287 -0.126 0.000 0.855 156 K CB 1.924 34.393 32.500 -0.052 0.000 1.101 156 K HN 0.781 nan 8.250 nan 0.000 0.434 157 Q N -0.325 119.437 119.800 -0.065 0.000 2.413 157 Q HA 0.723 5.063 4.340 0.000 0.000 0.276 157 Q C -1.347 174.720 176.000 0.113 0.000 1.099 157 Q CA -1.049 54.714 55.803 -0.065 0.000 0.814 157 Q CB 2.356 31.125 28.738 0.053 0.000 1.379 157 Q HN 0.280 nan 8.270 nan 0.000 0.436 158 V N 0.912 120.898 119.914 0.121 0.000 2.932 158 V HA 0.462 4.582 4.120 0.000 0.000 0.307 158 V C -1.616 174.405 176.094 -0.122 0.000 1.147 158 V CA -0.753 61.577 62.300 0.051 0.000 0.951 158 V CB 2.306 34.116 31.823 -0.023 0.000 1.031 158 V HN 0.850 nan 8.190 nan 0.000 0.426 159 K N 4.883 124.993 120.400 -0.483 0.000 2.262 159 K HA 0.670 4.990 4.320 0.000 0.000 0.282 159 K C -0.754 175.563 176.600 -0.472 0.000 1.066 159 K CA -0.430 55.286 56.287 -0.952 0.000 0.901 159 K CB 1.360 32.988 32.500 -1.452 0.000 1.089 159 K HN 0.752 nan 8.250 nan 0.000 0.476 160 V N 2.058 121.749 119.914 -0.371 0.000 2.667 160 V HA 0.672 4.792 4.120 0.000 0.000 0.308 160 V C -2.557 173.422 176.094 -0.193 0.000 1.048 160 V CA -2.423 59.744 62.300 -0.223 0.000 0.928 160 V CB 1.332 33.059 31.823 -0.160 0.000 1.004 160 V HN 0.711 nan 8.190 nan 0.000 0.444 161 P HA 0.436 nan 4.420 nan 0.000 0.292 161 P C -0.569 176.680 177.300 -0.085 0.000 1.287 161 P CA -0.382 62.659 63.100 -0.098 0.000 0.800 161 P CB 1.448 33.105 31.700 -0.072 0.000 0.945 162 I N 3.690 124.217 120.570 -0.071 0.000 2.696 162 I HA 0.265 4.435 4.170 0.000 0.000 0.284 162 I C 0.873 176.974 176.117 -0.028 0.000 1.129 162 I CA -0.067 61.197 61.300 -0.059 0.000 1.410 162 I CB 0.343 38.330 38.000 -0.022 0.000 1.399 162 I HN 0.458 nan 8.210 nan 0.000 0.579 163 M N 3.879 123.466 119.600 -0.021 0.000 2.530 163 M HA 0.314 4.794 4.480 0.000 0.000 0.307 163 M C -0.366 175.937 176.300 0.005 0.000 1.161 163 M CA -0.633 54.665 55.300 -0.003 0.000 0.903 163 M CB 2.293 34.893 32.600 0.000 0.000 1.711 163 M HN 0.557 nan 8.290 nan 0.000 0.451 164 E N 1.605 121.816 120.200 0.019 0.000 2.338 164 E HA 0.102 4.452 4.350 0.000 0.000 0.272 164 E C 0.155 176.748 176.600 -0.012 0.000 1.029 164 E CA -0.085 56.329 56.400 0.024 0.000 0.872 164 E CB 0.823 30.560 29.700 0.061 0.000 1.015 164 E HN 0.725 nan 8.360 nan 0.000 0.417 165 N N 1.921 120.570 118.700 -0.085 0.000 2.137 165 N HA -0.196 4.544 4.740 0.000 0.000 0.190 165 N C 0.857 176.230 175.510 -0.229 0.000 1.017 165 N CA 1.487 54.423 53.050 -0.189 0.000 0.859 165 N CB -0.172 38.136 38.487 -0.299 0.000 1.002 165 N HN 0.543 nan 8.380 nan 0.000 0.428 166 H N -0.865 118.223 119.070 0.030 0.000 2.428 166 H HA 0.092 4.649 4.556 0.000 0.000 0.296 166 H C 1.318 176.668 175.328 0.036 0.000 1.062 166 H CA 0.693 56.760 56.048 0.032 0.000 1.350 166 H CB 0.214 29.993 29.762 0.028 0.000 1.403 166 H HN 0.156 nan 8.280 nan 0.000 0.533 167 I N -0.446 120.194 120.570 0.117 0.000 2.584 167 I HA -0.181 3.989 4.170 0.000 0.000 0.255 167 I C 2.540 178.699 176.117 0.071 0.000 1.145 167 I CA 0.443 61.793 61.300 0.083 0.000 1.462 167 I CB -1.268 36.769 38.000 0.062 0.000 1.102 167 I HN 0.400 nan 8.210 nan 0.000 0.433 168 c N 1.333 119.966 118.600 0.054 0.000 2.446 168 c HA -0.202 4.368 4.570 0.000 0.000 0.277 168 c C 2.667 176.835 174.090 0.129 0.000 1.275 168 c CA 1.479 57.853 56.329 0.075 0.000 1.727 168 c CB -0.858 41.663 42.510 0.019 0.000 2.010 168 c HN 0.527 nan 8.230 nan 0.000 0.486 169 D N 0.260 120.702 120.400 0.069 0.000 2.117 169 D HA -0.039 4.601 4.640 0.000 0.000 0.198 169 D C 2.247 178.630 176.300 0.139 0.000 0.982 169 D CA 1.732 55.785 54.000 0.089 0.000 0.828 169 D CB -0.199 40.631 40.800 0.050 0.000 0.967 169 D HN 0.542 nan 8.370 nan 0.000 0.464 170 A N 0.665 123.553 122.820 0.114 0.000 1.877 170 A HA -0.200 4.120 4.320 0.000 0.000 0.216 170 A C 2.143 179.779 177.584 0.087 0.000 1.186 170 A CA 1.655 53.749 52.037 0.095 0.000 0.620 170 A CB -0.504 18.543 19.000 0.079 0.000 0.822 170 A HN 0.199 nan 8.150 nan 0.000 0.443 171 K N -1.624 118.825 120.400 0.081 0.000 2.044 171 K HA -0.192 4.128 4.320 0.000 0.000 0.210 171 K C 1.831 178.435 176.600 0.007 0.000 1.049 171 K CA 1.890 58.195 56.287 0.029 0.000 0.927 171 K CB -0.432 32.074 32.500 0.011 0.000 0.713 171 K HN 0.578 nan 8.250 nan 0.000 0.443 172 Y N 1.202 121.502 120.300 -0.001 0.000 2.122 172 Y HA -0.214 4.336 4.550 0.000 0.000 0.249 172 Y C 0.842 176.760 175.900 0.029 0.000 1.070 172 Y CA 1.156 59.262 58.100 0.010 0.000 1.059 172 Y CB -0.338 38.130 38.460 0.014 0.000 0.988 172 Y HN -0.262 nan 8.280 nan 0.000 0.480 173 V N 2.173 122.113 119.914 0.043 0.000 3.927 173 V HA -0.288 3.832 4.120 0.000 0.000 0.495 173 V C -0.378 175.747 176.094 0.052 0.000 0.682 173 V CA -0.156 62.169 62.300 0.042 0.000 1.978 173 V CB -0.807 31.040 31.823 0.039 0.000 2.375 173 V HN 0.322 nan 8.190 nan 0.000 0.506 174 R N 5.191 125.721 120.500 0.049 0.000 2.404 174 R HA 0.317 4.657 4.340 0.000 0.000 0.315 174 R C 1.073 177.401 176.300 0.047 0.000 1.032 174 R CA -0.042 56.089 56.100 0.052 0.000 0.992 174 R CB 0.437 30.766 30.300 0.047 0.000 0.959 174 R HN 0.753 nan 8.270 nan 0.000 0.428 175 I N 1.644 122.247 120.570 0.055 0.000 2.628 175 I HA -0.063 4.107 4.170 0.000 0.000 0.255 175 I C 0.609 176.762 176.117 0.059 0.000 1.119 175 I CA 0.708 62.049 61.300 0.068 0.000 1.448 175 I CB 0.377 38.436 38.000 0.099 0.000 1.133 175 I HN 0.130 nan 8.210 nan 0.000 0.438 176 V N 3.328 123.234 119.914 -0.013 0.000 2.304 176 V HA 0.186 4.306 4.120 0.000 0.000 0.262 176 V C 0.369 176.451 176.094 -0.021 0.000 1.061 176 V CA -0.459 61.811 62.300 -0.050 0.000 0.872 176 V CB 0.306 32.032 31.823 -0.162 0.000 1.077 176 V HN 0.215 nan 8.190 nan 0.000 0.480 177 R N 2.485 122.997 120.500 0.019 0.000 2.944 177 R HA 0.078 4.418 4.340 0.000 0.000 0.279 177 R C 1.181 177.460 176.300 -0.036 0.000 1.048 177 R CA 0.221 56.319 56.100 -0.003 0.000 1.196 177 R CB 0.167 30.464 30.300 -0.005 0.000 1.134 177 R HN 0.561 nan 8.270 nan 0.000 0.525 178 D N 0.100 120.485 120.400 -0.026 0.000 2.323 178 D HA -0.092 4.548 4.640 0.000 0.000 0.209 178 D C 0.208 176.471 176.300 -0.062 0.000 0.973 178 D CA 0.880 54.882 54.000 0.002 0.000 0.874 178 D CB 0.026 40.893 40.800 0.112 0.000 0.930 178 D HN 0.597 nan 8.370 nan 0.000 0.521 179 D N 0.007 120.212 120.400 -0.324 0.000 2.336 179 D HA -0.011 4.629 4.640 0.000 0.000 0.228 179 D C 0.511 176.696 176.300 -0.192 0.000 1.120 179 D CA 0.019 53.620 54.000 -0.665 0.000 0.839 179 D CB 0.205 40.208 40.800 -1.328 0.000 0.932 179 D HN 0.157 nan 8.370 nan 0.000 0.509 180 M N 0.524 120.080 119.600 -0.075 0.000 2.690 180 M HA 0.527 5.007 4.480 0.000 0.000 0.302 180 M C -0.964 175.333 176.300 -0.005 0.000 1.234 180 M CA -1.046 54.253 55.300 -0.002 0.000 0.853 180 M CB 3.388 35.997 32.600 0.016 0.000 1.748 180 M HN -0.079 nan 8.290 nan 0.000 0.469 181 L N 0.084 121.316 121.223 0.016 0.000 2.376 181 L HA 0.806 5.146 4.340 0.000 0.000 0.258 181 L C -1.835 175.049 176.870 0.022 0.000 1.013 181 L CA -0.377 54.467 54.840 0.007 0.000 0.822 181 L CB 2.254 44.312 42.059 -0.001 0.000 1.388 181 L HN 0.884 nan 8.230 nan 0.000 0.413 182 c N 2.659 121.251 118.600 -0.013 0.000 2.614 182 c HA 1.027 5.597 4.570 0.000 0.000 0.320 182 c C -0.097 173.965 174.090 -0.046 0.000 1.200 182 c CA -0.360 55.978 56.329 0.015 0.000 1.700 182 c CB 1.061 43.568 42.510 -0.005 0.000 2.275 182 c HN 0.959 nan 8.230 nan 0.000 0.492 183 A N 1.423 124.247 122.820 0.006 0.000 2.594 183 A HA 0.938 5.258 4.320 0.000 0.000 0.296 183 A C -0.482 177.122 177.584 0.033 0.000 1.061 183 A CA 0.406 52.393 52.037 -0.083 0.000 0.689 183 A CB 1.013 19.794 19.000 -0.363 0.000 1.280 183 A HN 2.618 nan 8.150 nan 0.000 0.406 184 G N 0.801 109.589 108.800 -0.019 0.000 2.440 184 G HA2 0.539 4.499 3.960 0.000 0.000 0.684 184 G HA3 0.539 4.499 3.960 0.000 0.000 0.684 184 G C -1.196 173.692 174.900 -0.020 0.000 1.309 184 G CA 0.189 45.285 45.100 -0.005 0.000 0.931 184 G HN 2.610 nan 8.290 nan 0.000 0.612 185 N N -3.162 115.523 118.700 -0.025 0.000 3.106 185 N HA 0.599 5.339 4.740 0.000 0.000 0.253 185 N C 1.054 176.547 175.510 -0.028 0.000 1.506 185 N CA 0.409 53.441 53.050 -0.030 0.000 0.876 185 N CB 0.123 38.589 38.487 -0.034 0.000 1.452 185 N HN 0.986 nan 8.380 nan 0.000 0.542 186 T N -1.790 112.747 114.554 -0.030 0.000 2.918 186 T HA -0.197 4.153 4.350 0.000 0.000 0.271 186 T C 1.059 175.747 174.700 -0.020 0.000 1.104 186 T CA 1.692 63.776 62.100 -0.026 0.000 1.114 186 T CB -0.493 68.360 68.868 -0.025 0.000 0.855 186 T HN 0.756 nan 8.240 nan 0.000 0.518 187 R N 0.372 120.860 120.500 -0.021 0.000 2.509 187 R HA 0.345 4.685 4.340 0.000 0.000 0.297 187 R C 0.028 176.316 176.300 -0.020 0.000 0.951 187 R CA -0.568 55.522 56.100 -0.017 0.000 1.103 187 R CB 0.728 31.019 30.300 -0.015 0.000 1.283 187 R HN 0.184 nan 8.270 nan 0.000 0.534 188 R N 0.958 121.442 120.500 -0.026 0.000 2.515 188 R HA 0.351 4.691 4.340 0.000 0.000 0.278 188 R C -1.940 174.346 176.300 -0.023 0.000 1.107 188 R CA -0.699 55.380 56.100 -0.034 0.000 0.945 188 R CB 1.915 32.177 30.300 -0.063 0.000 1.219 188 R HN 0.071 nan 8.270 nan 0.000 0.434 189 D N 0.548 120.943 120.400 -0.008 0.000 2.808 189 D HA 0.081 4.722 4.640 0.000 0.000 0.294 189 D C -0.955 175.358 176.300 0.022 0.000 1.278 189 D CA -0.238 53.774 54.000 0.019 0.000 0.756 189 D CB 1.396 42.203 40.800 0.011 0.000 1.271 189 D HN 0.387 nan 8.370 nan 0.000 0.425 190 S N -0.264 115.458 115.700 0.036 0.000 2.681 190 S HA 0.775 5.245 4.470 0.000 0.000 0.270 190 S C 0.043 174.640 174.600 -0.004 0.000 1.209 190 S CA -0.375 57.831 58.200 0.009 0.000 0.988 190 S CB 1.366 64.558 63.200 -0.013 0.000 1.006 190 S HN 0.816 nan 8.310 nan 0.000 0.558 191 c N -0.282 118.323 118.600 0.010 0.000 3.316 191 c HA 0.588 5.158 4.570 0.000 0.000 0.360 191 c C -0.835 173.286 174.090 0.052 0.000 1.560 191 c CA -0.472 55.873 56.329 0.026 0.000 1.229 191 c CB 0.880 43.412 42.510 0.036 0.000 1.823 191 c HN 1.115 nan 8.230 nan 0.000 0.440 192 Q N 0.693 120.534 119.800 0.068 0.000 2.304 192 Q HA 0.393 4.733 4.340 0.000 0.000 0.315 192 Q C 1.036 177.113 176.000 0.128 0.000 1.075 192 Q CA 2.498 58.357 55.803 0.094 0.000 0.988 192 Q CB 0.095 28.887 28.738 0.091 0.000 1.146 192 Q HN 1.958 nan 8.270 nan 0.000 0.383 193 G N 3.665 112.551 108.800 0.144 0.000 2.217 193 G HA2 -0.240 3.720 3.960 0.000 0.000 0.246 193 G HA3 -0.240 3.720 3.960 0.000 0.000 0.246 193 G C 0.479 175.523 174.900 0.239 0.000 0.990 193 G CA 0.273 45.498 45.100 0.209 0.000 0.627 193 G HN 0.698 nan 8.290 nan 0.000 0.522 194 D N 0.878 121.361 120.400 0.139 0.000 2.333 194 D HA 0.196 4.836 4.640 0.000 0.000 0.208 194 D C 1.433 177.753 176.300 0.034 0.000 0.984 194 D CA 0.686 54.740 54.000 0.090 0.000 0.873 194 D CB 0.079 40.900 40.800 0.034 0.000 0.935 194 D HN 0.356 nan 8.370 nan 0.000 0.521 195 S N -0.484 115.235 115.700 0.032 0.000 2.561 195 S HA 0.245 4.715 4.470 0.000 0.000 0.294 195 S C 1.551 176.083 174.600 -0.113 0.000 1.294 195 S CA 0.956 59.156 58.200 0.000 0.000 1.055 195 S CB 0.714 63.968 63.200 0.089 0.000 0.819 195 S HN 0.485 nan 8.310 nan 0.000 0.503 196 G N 2.069 110.790 108.800 -0.132 0.000 2.179 196 G HA2 -0.198 3.762 3.960 0.000 0.000 0.260 196 G HA3 -0.198 3.762 3.960 0.000 0.000 0.260 196 G C 0.410 175.274 174.900 -0.060 0.000 0.977 196 G CA 0.037 45.048 45.100 -0.149 0.000 0.641 196 G HN 1.129 nan 8.290 nan 0.000 0.533 197 G N 0.352 109.138 108.800 -0.024 0.000 2.599 197 G HA2 0.635 4.595 3.960 0.000 0.000 0.264 197 G HA3 0.635 4.595 3.960 0.000 0.000 0.264 197 G C -2.285 172.630 174.900 0.025 0.000 1.200 197 G CA -0.438 44.666 45.100 0.006 0.000 0.896 197 G HN 0.332 nan 8.290 nan 0.000 0.536 198 P HA 0.303 nan 4.420 nan 0.000 0.298 198 P C -1.090 176.199 177.300 -0.019 0.000 1.314 198 P CA -0.690 62.415 63.100 0.009 0.000 0.854 198 P CB 2.127 33.838 31.700 0.019 0.000 1.019 199 L N 5.967 127.169 121.223 -0.034 0.000 2.262 199 L HA 0.393 4.733 4.340 0.000 0.000 0.288 199 L C -0.531 176.254 176.870 -0.142 0.000 1.035 199 L CA -0.638 54.122 54.840 -0.134 0.000 0.820 199 L CB 0.643 42.485 42.059 -0.361 0.000 1.204 199 L HN 0.208 nan 8.230 nan 0.000 0.424 200 V N 2.180 122.065 119.914 -0.048 0.000 2.667 200 V HA 0.807 4.927 4.120 0.000 0.000 0.308 200 V C -0.248 176.076 176.094 0.384 0.000 1.048 200 V CA -0.642 61.716 62.300 0.097 0.000 0.928 200 V CB 1.236 33.133 31.823 0.123 0.000 1.004 200 V HN 0.858 nan 8.190 nan 0.000 0.444 201 c N 2.517 121.413 118.600 0.494 0.000 2.802 201 c HA 0.597 5.167 4.570 0.000 0.000 0.307 201 c C -0.105 174.259 174.090 0.457 0.000 1.222 201 c CA -0.913 55.749 56.329 0.555 0.000 1.580 201 c CB 1.816 44.519 42.510 0.320 0.000 2.119 201 c HN 1.011 nan 8.230 nan 0.000 0.479 202 K N 1.586 122.005 120.400 0.031 0.000 2.263 202 K HA 0.544 4.864 4.320 0.000 0.000 0.282 202 K C -1.271 175.266 176.600 -0.106 0.000 1.089 202 K CA -0.046 55.991 56.287 -0.418 0.000 0.907 202 K CB 0.683 32.685 32.500 -0.829 0.000 1.148 202 K HN 0.540 nan 8.250 nan 0.000 0.470 203 V N 5.027 124.922 119.914 -0.031 0.000 2.313 203 V HA 0.090 4.210 4.120 0.000 0.000 0.278 203 V C -0.029 176.039 176.094 -0.043 0.000 1.017 203 V CA -0.760 61.541 62.300 0.001 0.000 0.823 203 V CB 0.786 32.644 31.823 0.059 0.000 1.010 203 V HN 0.938 nan 8.190 nan 0.000 0.443 204 N N 4.482 123.149 118.700 -0.056 0.000 2.708 204 N HA -0.176 4.564 4.740 0.000 0.000 0.255 204 N C 1.029 176.494 175.510 -0.074 0.000 1.046 204 N CA 1.569 54.585 53.050 -0.056 0.000 0.715 204 N CB -0.984 37.478 38.487 -0.041 0.000 0.895 204 N HN 1.488 nan 8.380 nan 0.000 0.545 205 G N -1.129 107.603 108.800 -0.114 0.000 2.180 205 G HA2 -0.291 3.669 3.960 0.000 0.000 0.263 205 G HA3 -0.291 3.669 3.960 0.000 0.000 0.263 205 G C 0.157 174.954 174.900 -0.171 0.000 0.989 205 G CA 0.954 45.970 45.100 -0.141 0.000 0.692 205 G HN 0.847 nan 8.290 nan 0.000 0.526 206 T N -0.976 113.469 114.554 -0.182 0.000 2.916 206 T HA 0.477 4.827 4.350 0.000 0.000 0.305 206 T C -0.695 173.946 174.700 -0.098 0.000 1.119 206 T CA -0.627 61.402 62.100 -0.118 0.000 1.008 206 T CB 1.291 70.158 68.868 -0.002 0.000 1.129 206 T HN 0.309 nan 8.240 nan 0.000 0.480 207 W N 3.132 124.507 121.300 0.125 0.000 2.388 207 W HA 0.589 5.249 4.660 0.000 0.000 0.308 207 W C -0.297 176.213 176.519 -0.014 0.000 1.263 207 W CA -0.748 56.666 57.345 0.116 0.000 1.286 207 W CB 0.358 29.954 29.460 0.228 0.000 1.294 207 W HN 0.261 nan 8.180 nan 0.000 0.493 208 L N 2.536 123.934 121.223 0.292 0.000 2.333 208 L HA 0.430 4.770 4.340 0.000 0.000 0.269 208 L C -0.061 176.845 176.870 0.061 0.000 1.010 208 L CA -1.311 53.627 54.840 0.163 0.000 0.818 208 L CB 1.834 44.065 42.059 0.287 0.000 1.306 208 L HN 0.300 nan 8.230 nan 0.000 0.430 209 Q N 0.898 120.668 119.800 -0.051 0.000 2.390 209 Q HA 0.397 4.737 4.340 0.000 0.000 0.249 209 Q C 0.271 176.142 176.000 -0.214 0.000 0.996 209 Q CA -0.176 55.539 55.803 -0.147 0.000 0.899 209 Q CB 1.777 30.415 28.738 -0.166 0.000 1.216 209 Q HN 0.838 nan 8.270 nan 0.000 0.465 210 A N 3.448 125.969 122.820 -0.497 0.000 1.874 210 A HA 0.292 4.612 4.320 0.000 0.000 0.214 210 A C 0.828 178.184 177.584 -0.381 0.000 1.189 210 A CA 1.223 52.709 52.037 -0.918 0.000 0.615 210 A CB 0.030 18.110 19.000 -1.533 0.000 0.830 210 A HN 0.729 nan 8.150 nan 0.000 0.443 211 G N -2.335 106.314 108.800 -0.250 0.000 2.695 211 G HA2 0.506 4.466 3.960 0.000 0.000 0.290 211 G HA3 0.506 4.466 3.960 0.000 0.000 0.290 211 G C -1.633 173.301 174.900 0.056 0.000 1.410 211 G CA -0.280 44.790 45.100 -0.050 0.000 0.844 211 G HN 0.346 nan 8.290 nan 0.000 0.478 212 V N 0.815 120.801 119.914 0.119 0.000 2.409 212 V HA 0.286 4.406 4.120 0.000 0.000 0.291 212 V C 0.437 176.592 176.094 0.103 0.000 1.020 212 V CA -0.743 61.610 62.300 0.089 0.000 0.848 212 V CB 1.555 33.391 31.823 0.022 0.000 0.990 212 V HN 0.620 nan 8.190 nan 0.000 0.430 213 V N 4.424 124.375 119.914 0.062 0.000 2.546 213 V HA -0.057 4.063 4.120 0.000 0.000 0.279 213 V C 1.297 177.331 176.094 -0.099 0.000 0.968 213 V CA 1.302 63.492 62.300 -0.183 0.000 1.157 213 V CB -0.128 31.625 31.823 -0.116 0.000 0.938 213 V HN 1.090 nan 8.190 nan 0.000 0.464 214 S N 5.759 121.377 115.700 -0.135 0.000 2.460 214 S HA 0.264 4.734 4.470 0.000 0.000 0.185 214 S C 0.474 175.177 174.600 0.171 0.000 0.908 214 S CA 0.321 58.601 58.200 0.132 0.000 0.894 214 S CB 0.336 63.668 63.200 0.220 0.000 0.855 214 S HN 0.876 nan 8.310 nan 0.000 0.574 215 W N 0.049 121.241 121.300 -0.180 0.000 3.624 215 W HA 0.705 5.365 4.660 0.000 0.000 0.359 215 W C -0.126 176.319 176.519 -0.124 0.000 1.122 215 W CA -0.298 56.944 57.345 -0.172 0.000 1.009 215 W CB 0.133 29.488 29.460 -0.174 0.000 1.586 215 W HN 0.711 nan 8.180 nan 0.000 0.610 216 G N -0.080 108.796 108.800 0.125 0.000 2.328 216 G HA2 0.273 4.233 3.960 0.000 0.000 0.299 216 G HA3 0.273 4.233 3.960 0.000 0.000 0.299 216 G C -1.791 173.242 174.900 0.221 0.000 1.435 216 G CA -0.938 44.151 45.100 -0.017 0.000 0.865 216 G HN 0.501 nan 8.290 nan 0.000 0.601 220 c N 0.816 119.420 118.600 0.007 0.000 2.667 220 c HA 0.791 5.361 4.570 0.000 0.000 0.261 220 c C 0.034 174.120 174.090 -0.006 0.000 1.590 220 c CA -0.287 56.044 56.329 0.002 0.000 1.668 220 c CB -1.555 40.963 42.510 0.014 0.000 2.962 220 c HN 0.574 nan 8.230 nan 0.000 0.525 221 Q N 1.232 121.008 119.800 -0.040 0.000 2.898 221 Q HA 0.138 4.478 4.340 0.000 0.000 0.228 221 Q C -2.950 173.006 176.000 -0.074 0.000 1.012 221 Q CA -0.675 55.096 55.803 -0.052 0.000 0.972 221 Q CB 1.933 30.635 28.738 -0.061 0.000 2.038 221 Q HN 0.144 nan 8.270 nan 0.000 0.497 222 P HA 0.055 nan 4.420 nan 0.000 0.271 222 P C -0.222 177.010 177.300 -0.112 0.000 1.220 222 P CA 0.361 63.417 63.100 -0.073 0.000 0.768 222 P CB 0.470 32.138 31.700 -0.053 0.000 0.848 223 N N 1.209 119.836 118.700 -0.122 0.000 2.878 223 N HA -0.136 4.604 4.740 0.000 0.000 0.247 223 N C -0.376 174.917 175.510 -0.361 0.000 1.021 223 N CA 0.808 53.755 53.050 -0.172 0.000 0.873 223 N CB -0.839 37.565 38.487 -0.139 0.000 1.128 223 N HN 0.556 nan 8.380 nan 0.000 0.571 224 R N -0.110 120.166 120.500 -0.373 0.000 2.681 224 R HA 0.308 4.648 4.340 0.000 0.000 0.277 224 R C -2.356 173.809 176.300 -0.225 0.000 1.563 224 R CA -1.184 54.530 56.100 -0.643 0.000 1.673 224 R CB 0.993 31.017 30.300 -0.460 0.000 1.258 224 R HN 0.178 nan 8.270 nan 0.000 0.650 225 P HA 0.048 nan 4.420 nan 0.000 0.271 225 P C 0.455 177.787 177.300 0.053 0.000 1.244 225 P CA -0.128 62.989 63.100 0.029 0.000 0.793 225 P CB 0.795 32.524 31.700 0.048 0.000 0.984 226 G N 0.971 109.797 108.800 0.043 0.000 2.406 226 G HA2 0.388 4.348 3.960 0.000 0.000 0.251 226 G HA3 0.388 4.348 3.960 0.000 0.000 0.251 226 G C -0.184 174.671 174.900 -0.076 0.000 1.271 226 G CA -0.364 44.714 45.100 -0.037 0.000 0.859 226 G HN 0.320 nan 8.290 nan 0.000 0.540 227 I N 1.905 122.205 120.570 -0.450 0.000 2.359 227 I HA 0.398 4.568 4.170 0.000 0.000 0.294 227 I C -0.716 175.166 176.117 -0.392 0.000 0.987 227 I CA -1.192 59.815 61.300 -0.487 0.000 1.225 227 I CB 0.892 38.143 38.000 -1.249 0.000 1.366 227 I HN 0.335 nan 8.210 nan 0.000 0.466 228 Y N 2.433 122.634 120.300 -0.166 0.000 2.570 228 Y HA 0.423 4.973 4.550 0.000 0.000 0.345 228 Y C 0.642 176.522 175.900 -0.032 0.000 1.014 228 Y CA -1.168 56.887 58.100 -0.075 0.000 1.063 228 Y CB 1.349 39.756 38.460 -0.088 0.000 1.272 228 Y HN 0.396 nan 8.280 nan 0.000 0.477 229 T N 2.137 116.779 114.554 0.146 0.000 2.814 229 T HA 0.222 4.572 4.350 0.000 0.000 0.297 229 T C 0.130 174.903 174.700 0.123 0.000 0.956 229 T CA -0.614 61.556 62.100 0.117 0.000 1.123 229 T CB 0.089 69.000 68.868 0.070 0.000 0.902 229 T HN 0.395 nan 8.240 nan 0.000 0.528 230 R N 3.252 123.819 120.500 0.113 0.000 2.343 230 R HA 0.174 4.514 4.340 0.000 0.000 0.326 230 R C 1.046 177.455 176.300 0.180 0.000 1.055 230 R CA -0.192 55.975 56.100 0.111 0.000 0.961 230 R CB 0.010 30.371 30.300 0.101 0.000 0.978 230 R HN 0.534 nan 8.270 nan 0.000 0.443 231 V N 3.208 123.212 119.914 0.149 0.000 2.295 231 V HA -0.278 3.842 4.120 0.000 0.000 0.246 231 V C 2.433 178.654 176.094 0.211 0.000 1.049 231 V CA 2.358 64.769 62.300 0.184 0.000 1.024 231 V CB -0.660 31.226 31.823 0.104 0.000 0.648 231 V HN 1.023 nan 8.190 nan 0.000 0.447 232 T N -1.857 112.822 114.554 0.209 0.000 2.802 232 T HA -0.360 3.990 4.350 0.000 0.000 0.269 232 T C 1.804 176.577 174.700 0.121 0.000 1.062 232 T CA 2.193 64.399 62.100 0.176 0.000 1.133 232 T CB -0.704 68.273 68.868 0.181 0.000 0.852 232 T HN 0.511 nan 8.240 nan 0.000 0.485 233 Y N 1.309 121.571 120.300 -0.063 0.000 2.224 233 Y HA -0.013 4.537 4.550 0.000 0.000 0.289 233 Y C 1.331 176.993 175.900 -0.397 0.000 1.146 233 Y CA 0.964 58.890 58.100 -0.291 0.000 1.182 233 Y CB -0.181 37.972 38.460 -0.512 0.000 0.983 233 Y HN 0.313 nan 8.280 nan 0.000 0.524 234 Y N -1.471 119.012 120.300 0.305 0.000 2.571 234 Y HA 0.094 4.644 4.550 0.000 0.000 0.275 234 Y C 1.585 177.631 175.900 0.245 0.000 1.179 234 Y CA -0.583 57.680 58.100 0.273 0.000 1.242 234 Y CB -0.132 38.429 38.460 0.168 0.000 1.126 234 Y HN 0.088 nan 8.280 nan 0.000 0.524 235 L N 0.568 121.927 121.223 0.226 0.000 2.013 235 L HA -0.257 4.083 4.340 0.000 0.000 0.212 235 L C 1.576 178.521 176.870 0.124 0.000 1.073 235 L CA 1.841 56.763 54.840 0.136 0.000 0.753 235 L CB -0.889 41.261 42.059 0.151 0.000 0.890 235 L HN 0.204 nan 8.230 nan 0.000 0.432 236 D N -1.885 118.606 120.400 0.153 0.000 2.103 236 D HA -0.290 4.350 4.640 0.000 0.000 0.190 236 D C 1.861 178.102 176.300 -0.099 0.000 0.997 236 D CA 1.718 55.738 54.000 0.033 0.000 0.833 236 D CB -0.388 40.489 40.800 0.129 0.000 0.961 236 D HN 0.466 nan 8.370 nan 0.000 0.447 237 W N 1.205 122.591 121.300 0.143 0.000 2.318 237 W HA -0.206 4.454 4.660 0.000 0.000 0.313 237 W C 2.036 178.676 176.519 0.202 0.000 1.221 237 W CA 1.537 59.111 57.345 0.380 0.000 1.266 237 W CB -0.458 29.310 29.460 0.512 0.000 1.150 237 W HN -0.010 nan 8.180 nan 0.000 0.496 238 I N -0.457 120.235 120.570 0.204 0.000 2.118 238 I HA -0.423 3.747 4.170 0.000 0.000 0.241 238 I C 2.458 178.341 176.117 -0.391 0.000 1.070 238 I CA 1.753 62.954 61.300 -0.165 0.000 1.327 238 I CB -1.008 36.858 38.000 -0.223 0.000 1.034 238 I HN 0.049 nan 8.210 nan 0.000 0.405 239 H N -0.122 118.816 119.070 -0.221 0.000 2.518 239 H HA -0.119 4.437 4.556 0.000 0.000 0.289 239 H C 2.121 177.219 175.328 -0.383 0.000 1.051 239 H CA 1.033 56.901 56.048 -0.300 0.000 1.280 239 H CB -0.398 29.207 29.762 -0.262 0.000 1.380 239 H HN 0.467 nan 8.280 nan 0.000 0.566 240 H N -0.638 118.290 119.070 -0.236 0.000 2.457 240 H HA -0.092 4.464 4.556 0.000 0.000 0.294 240 H C 1.242 176.165 175.328 -0.675 0.000 1.064 240 H CA 1.013 56.784 56.048 -0.461 0.000 1.330 240 H CB 0.082 29.473 29.762 -0.618 0.000 1.395 240 H HN 0.474 nan 8.280 nan 0.000 0.541 241 Y N -0.815 119.237 120.300 -0.413 0.000 2.559 241 Y HA 0.159 4.709 4.550 0.000 0.000 0.279 241 Y C 1.041 176.471 175.900 -0.784 0.000 1.117 241 Y CA -0.058 57.691 58.100 -0.585 0.000 1.263 241 Y CB 0.743 38.661 38.460 -0.903 0.000 1.230 241 Y HN -0.228 nan 8.280 nan 0.000 0.528 242 V N 5.074 124.588 119.914 -0.666 0.000 2.348 242 V HA 0.225 4.345 4.120 0.000 0.000 0.270 242 V C -2.073 173.883 176.094 -0.231 0.000 1.037 242 V CA -2.163 59.728 62.300 -0.681 0.000 0.872 242 V CB 0.630 32.075 31.823 -0.630 0.000 1.002 242 V HN -0.007 nan 8.190 nan 0.000 0.464 243 P HA 0.151 nan 4.420 nan 0.000 0.272 243 P C -0.732 176.629 177.300 0.102 0.000 1.230 243 P CA -0.511 62.585 63.100 -0.006 0.000 0.788 243 P CB 0.808 32.532 31.700 0.040 0.000 0.949 244 K N 2.854 123.294 120.400 0.066 0.000 2.278 244 K HA 0.191 4.511 4.320 0.000 0.000 0.289 244 K C 0.296 176.959 176.600 0.104 0.000 1.080 244 K CA -0.092 56.231 56.287 0.060 0.000 0.934 244 K CB 0.043 32.512 32.500 -0.051 0.000 1.093 244 K HN 0.487 nan 8.250 nan 0.000 0.459 245 K N 0.000 120.495 120.400 0.158 0.000 2.780 245 K HA 0.000 4.320 4.320 0.000 0.000 0.191 245 K CA 0.000 56.356 56.287 0.115 0.000 0.838 245 K CB 0.000 32.538 32.500 0.064 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543