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 2v9g_1_A DATA FIRST_RESID 2 DATA SEQUENCE QNITYSWFVQ GMIKATTDAW LKGWDERNGG NLTLRLDDAD IAPYHDNFHQ DATA SEQUENCE QPRYIPLSQP MPLLANTPFI VTGSGKFFRN VQWDPAANLG IVKVDSDGAG DATA SEQUENCE YHILWGLTNE AVPTSELPAH FLSHCERIKA TNGKDRVIMH CHATNLIALT DATA SEQUENCE YVLENDTAVF TRQLWEGSTE CLVVFPDGVG ILPWMVPGTD AIGQATAQEM DATA SEQUENCE QKHSLVLWPF HGVFGSGPTL DETFGLIDTA EKSAQVLVKV YSMGGMKQTI DATA SEQUENCE SREELIALGK RFGVTPLASA LAL 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.082 176.000 0.137 0.000 1.003 2 Q CA 0.000 55.856 55.803 0.088 0.000 1.022 2 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 3 N N 5.656 124.468 118.700 0.187 0.000 3.321 3 N HA 0.110 4.850 4.740 0.000 0.000 0.217 3 N C 0.302 175.746 175.510 -0.109 0.000 1.405 3 N CA -0.046 53.041 53.050 0.062 0.000 0.799 3 N CB 0.746 39.301 38.487 0.113 0.000 1.619 3 N HN 0.796 nan 8.380 nan 0.000 0.648 4 I N 1.934 122.356 120.570 -0.246 0.000 2.358 4 I HA -0.331 3.839 4.170 0.000 0.000 0.257 4 I C 2.133 177.776 176.117 -0.790 0.000 1.123 4 I CA 2.188 63.007 61.300 -0.801 0.000 1.393 4 I CB 0.084 37.446 38.000 -1.062 0.000 1.073 4 I HN 0.678 nan 8.210 nan 0.000 0.437 5 T N -2.663 111.508 114.554 -0.638 0.000 3.077 5 T HA -0.201 4.149 4.350 0.000 0.000 0.269 5 T C 1.176 175.494 174.700 -0.637 0.000 1.146 5 T CA 1.141 62.871 62.100 -0.616 0.000 1.091 5 T CB -0.599 67.937 68.868 -0.553 0.000 0.892 5 T HN 0.568 nan 8.240 nan 0.000 0.533 6 Y N 1.869 122.024 120.300 -0.240 0.000 2.444 6 Y HA 0.321 4.871 4.550 -0.000 0.000 0.249 6 Y C 1.737 177.490 175.900 -0.245 0.000 1.134 6 Y CA -0.666 57.329 58.100 -0.174 0.000 1.261 6 Y CB 0.265 38.678 38.460 -0.078 0.000 1.143 6 Y HN 0.287 nan 8.280 nan 0.000 0.523 7 S N 1.714 117.181 115.700 -0.389 0.000 2.563 7 S HA -0.153 4.317 4.470 0.000 0.000 0.269 7 S C 1.310 175.593 174.600 -0.528 0.000 1.364 7 S CA -0.282 57.557 58.200 -0.601 0.000 1.010 7 S CB 0.190 62.456 63.200 -1.557 0.000 0.877 7 S HN 0.629 nan 8.310 nan 0.000 0.549 8 W N 2.036 123.081 121.300 -0.426 0.000 2.358 8 W HA -0.153 4.507 4.660 0.000 0.000 0.303 8 W C 1.587 177.992 176.519 -0.190 0.000 1.208 8 W CA 1.125 58.350 57.345 -0.199 0.000 1.274 8 W CB -1.432 28.013 29.460 -0.025 0.000 1.138 8 W HN 0.816 nan 8.180 nan 0.000 0.515 9 F N 1.098 120.401 119.950 -1.078 0.000 2.186 9 F HA -0.028 4.499 4.527 -0.000 0.000 0.299 9 F C 2.236 177.746 175.800 -0.482 0.000 1.090 9 F CA 1.142 58.481 58.000 -1.102 0.000 1.307 9 F CB -1.671 36.369 39.000 -1.601 0.000 1.019 9 F HN -0.240 nan 8.300 nan 0.000 0.489 10 V N 0.587 120.136 119.914 -0.608 0.000 2.358 10 V HA -0.220 3.900 4.120 0.000 0.000 0.246 10 V C 2.640 178.610 176.094 -0.206 0.000 1.047 10 V CA 1.797 63.907 62.300 -0.316 0.000 1.035 10 V CB -0.753 30.790 31.823 -0.467 0.000 0.658 10 V HN 0.346 nan 8.190 nan 0.000 0.452 11 Q N 0.324 119.993 119.800 -0.218 0.000 2.124 11 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 11 Q C 2.403 178.371 176.000 -0.053 0.000 0.977 11 Q CA 1.874 57.621 55.803 -0.094 0.000 0.850 11 Q CB -0.855 27.860 28.738 -0.038 0.000 0.901 11 Q HN 0.685 nan 8.270 nan 0.000 0.429 12 G N 0.451 109.239 108.800 -0.019 0.000 2.418 12 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 12 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 12 G C 1.429 176.322 174.900 -0.012 0.000 1.158 12 G CA 0.635 45.762 45.100 0.045 0.000 0.771 12 G HN 0.184 nan 8.290 nan 0.000 0.545 13 M N 0.242 119.817 119.600 -0.041 0.000 2.175 13 M HA 0.116 4.596 4.480 0.000 0.000 0.264 13 M C 2.599 178.823 176.300 -0.126 0.000 1.063 13 M CA 0.826 56.084 55.300 -0.069 0.000 1.119 13 M CB -0.823 31.748 32.600 -0.048 0.000 1.377 13 M HN 0.237 nan 8.290 nan 0.000 0.415 14 I N -0.067 120.435 120.570 -0.113 0.000 2.252 14 I HA -0.308 3.862 4.170 0.000 0.000 0.245 14 I C 2.601 178.628 176.117 -0.150 0.000 1.102 14 I CA 1.200 62.417 61.300 -0.139 0.000 1.385 14 I CB -0.425 37.503 38.000 -0.119 0.000 1.064 14 I HN 0.316 nan 8.210 nan 0.000 0.414 15 K N 1.446 121.771 120.400 -0.126 0.000 2.057 15 K HA -0.169 4.151 4.320 0.000 0.000 0.206 15 K C 2.194 178.676 176.600 -0.198 0.000 1.050 15 K CA 1.446 57.645 56.287 -0.148 0.000 0.935 15 K CB -0.079 32.348 32.500 -0.121 0.000 0.715 15 K HN 0.267 nan 8.250 nan 0.000 0.439 16 A N 1.130 123.851 122.820 -0.165 0.000 1.845 16 A HA -0.172 4.148 4.320 0.000 0.000 0.215 16 A C 2.299 179.853 177.584 -0.050 0.000 1.195 16 A CA 2.526 54.478 52.037 -0.142 0.000 0.616 16 A CB -1.452 17.550 19.000 0.003 0.000 0.832 16 A HN 0.647 nan 8.150 nan 0.000 0.443 17 T N -2.621 111.815 114.554 -0.196 0.000 2.652 17 T HA -0.190 4.160 4.350 0.000 0.000 0.267 17 T C 1.830 176.557 174.700 0.045 0.000 1.039 17 T CA 2.264 64.147 62.100 -0.361 0.000 1.153 17 T CB -1.350 67.020 68.868 -0.831 0.000 0.863 17 T HN 0.333 nan 8.240 nan 0.000 0.428 18 T N 1.935 116.460 114.554 -0.049 0.000 2.720 18 T HA -0.127 4.223 4.350 0.000 0.000 0.268 18 T C 1.767 176.519 174.700 0.087 0.000 1.037 18 T CA 1.662 63.774 62.100 0.021 0.000 1.144 18 T CB -0.682 68.121 68.868 -0.109 0.000 0.864 18 T HN 0.448 nan 8.240 nan 0.000 0.444 19 D N 1.106 121.480 120.400 -0.043 0.000 2.117 19 D HA 0.014 4.654 4.640 0.000 0.000 0.198 19 D C 2.379 178.700 176.300 0.034 0.000 0.982 19 D CA 1.163 55.101 54.000 -0.103 0.000 0.828 19 D CB -0.505 40.020 40.800 -0.458 0.000 0.967 19 D HN 0.397 nan 8.370 nan 0.000 0.464 20 A N 1.338 124.323 122.820 0.274 0.000 1.908 20 A HA -0.189 4.131 4.320 0.000 0.000 0.218 20 A C 2.139 179.791 177.584 0.114 0.000 1.181 20 A CA 1.398 53.615 52.037 0.299 0.000 0.627 20 A CB -1.218 18.218 19.000 0.727 0.000 0.818 20 A HN 0.519 nan 8.150 nan 0.000 0.445 21 W N 0.896 122.268 121.300 0.120 0.000 2.329 21 W HA -0.231 4.429 4.660 -0.000 0.000 0.324 21 W C 1.674 178.164 176.519 -0.049 0.000 1.222 21 W CA 1.923 59.306 57.345 0.063 0.000 1.270 21 W CB -0.673 28.842 29.460 0.092 0.000 1.167 21 W HN 0.297 nan 8.180 nan 0.000 0.467 22 L N 1.196 122.253 121.223 -0.278 0.000 2.089 22 L HA -0.286 4.054 4.340 0.000 0.000 0.213 22 L C 2.553 179.155 176.870 -0.446 0.000 1.079 22 L CA 1.555 56.160 54.840 -0.390 0.000 0.758 22 L CB -1.006 40.969 42.059 -0.140 0.000 0.891 22 L HN -0.067 nan 8.230 nan 0.000 0.433 23 K N 0.329 120.410 120.400 -0.532 0.000 2.515 23 K HA -0.017 4.303 4.320 0.000 0.000 0.196 23 K C 1.310 177.524 176.600 -0.642 0.000 1.038 23 K CA 0.884 56.706 56.287 -0.774 0.000 0.967 23 K CB -0.293 31.150 32.500 -1.762 0.000 0.780 23 K HN 0.485 nan 8.250 nan 0.000 0.483 24 G N 0.876 109.360 108.800 -0.526 0.000 2.176 24 G HA2 -0.175 3.785 3.960 0.000 0.000 0.252 24 G HA3 -0.175 3.785 3.960 0.000 0.000 0.252 24 G C 0.175 175.058 174.900 -0.028 0.000 1.024 24 G CA 0.168 45.065 45.100 -0.339 0.000 0.755 24 G HN 0.273 nan 8.290 nan 0.000 0.507 25 W N 0.433 121.666 121.300 -0.112 0.000 3.278 25 W HA 0.433 5.093 4.660 0.000 0.000 0.308 25 W C 0.050 176.471 176.519 -0.164 0.000 1.253 25 W CA -0.180 57.105 57.345 -0.099 0.000 1.759 25 W CB -0.046 29.347 29.460 -0.112 0.000 1.093 25 W HN 0.338 nan 8.180 nan 0.000 0.648 26 D N 0.883 121.314 120.400 0.051 0.000 2.472 26 D HA -0.002 4.638 4.640 0.000 0.000 0.248 26 D C 0.174 176.541 176.300 0.113 0.000 1.271 26 D CA -0.148 53.780 54.000 -0.120 0.000 0.888 26 D CB 0.949 41.441 40.800 -0.513 0.000 1.337 26 D HN -0.152 nan 8.370 nan 0.000 0.526 27 E N 1.515 121.797 120.200 0.135 0.000 2.371 27 E HA 0.267 4.617 4.350 0.000 0.000 0.257 27 E C 0.990 177.675 176.600 0.143 0.000 1.134 27 E CA -0.534 56.022 56.400 0.260 0.000 0.919 27 E CB 1.419 31.237 29.700 0.197 0.000 1.025 27 E HN 0.376 nan 8.360 nan 0.000 0.438 28 R N 0.953 121.580 120.500 0.212 0.000 3.707 28 R HA -0.328 4.012 4.340 0.000 0.000 0.504 28 R C 1.093 176.944 176.300 -0.749 0.000 0.241 28 R CA 2.514 58.560 56.100 -0.091 0.000 1.576 28 R CB -1.480 28.785 30.300 -0.058 0.000 0.924 28 R HN 0.927 nan 8.270 nan 0.000 0.597 29 N N 1.068 119.316 118.700 -0.753 0.000 2.280 29 N HA 0.070 4.810 4.740 0.000 0.000 0.192 29 N C 0.361 175.682 175.510 -0.316 0.000 1.109 29 N CA 0.674 53.349 53.050 -0.625 0.000 0.855 29 N CB 0.256 38.445 38.487 -0.495 0.000 0.974 29 N HN 0.563 nan 8.380 nan 0.000 0.482 30 G N -0.003 108.636 108.800 -0.269 0.000 2.391 30 G HA2 0.388 4.348 3.960 0.000 0.000 0.234 30 G HA3 0.388 4.348 3.960 0.000 0.000 0.234 30 G C 0.583 175.028 174.900 -0.758 0.000 1.284 30 G CA 0.505 45.373 45.100 -0.388 0.000 0.873 30 G HN 0.608 nan 8.290 nan 0.000 0.549 31 G N 1.052 109.344 108.800 -0.847 0.000 2.758 31 G HA2 0.286 4.246 3.960 0.000 0.000 0.686 31 G HA3 0.286 4.246 3.960 0.000 0.000 0.686 31 G C -0.544 174.219 174.900 -0.228 0.000 1.389 31 G CA 0.015 44.629 45.100 -0.809 0.000 0.845 31 G HN 2.205 nan 8.290 nan 0.000 0.572 32 N N -1.169 117.598 118.700 0.113 0.000 2.859 32 N HA 0.733 5.473 4.740 0.000 0.000 0.250 32 N C -1.280 174.422 175.510 0.318 0.000 1.341 32 N CA -0.936 52.301 53.050 0.313 0.000 0.881 32 N CB 1.690 40.246 38.487 0.116 0.000 1.516 32 N HN 1.074 nan 8.380 nan 0.000 0.503 33 L N 0.373 121.713 121.223 0.196 0.000 2.482 33 L HA 0.793 5.133 4.340 0.000 0.000 0.263 33 L C -1.353 175.598 176.870 0.135 0.000 0.957 33 L CA -0.406 54.554 54.840 0.199 0.000 0.836 33 L CB 2.191 44.308 42.059 0.096 0.000 1.324 33 L HN 1.051 nan 8.230 nan 0.000 0.406 34 T N 1.738 116.467 114.554 0.292 0.000 2.886 34 T HA 0.636 4.986 4.350 0.000 0.000 0.292 34 T C -1.153 173.814 174.700 0.445 0.000 1.012 34 T CA -0.664 61.625 62.100 0.315 0.000 0.982 34 T CB 2.103 71.183 68.868 0.353 0.000 1.018 34 T HN 0.384 nan 8.240 nan 0.000 0.451 35 L N 2.059 123.500 121.223 0.362 0.000 2.381 35 L HA 0.664 5.004 4.340 0.000 0.000 0.274 35 L C -0.056 176.929 176.870 0.192 0.000 0.988 35 L CA -0.909 54.114 54.840 0.305 0.000 0.824 35 L CB 1.905 44.061 42.059 0.163 0.000 1.263 35 L HN 0.883 nan 8.230 nan 0.000 0.410 36 R N 4.723 125.257 120.500 0.057 0.000 2.316 36 R HA 0.583 4.923 4.340 0.000 0.000 0.314 36 R C -1.135 174.971 176.300 -0.323 0.000 1.069 36 R CA -0.165 55.613 56.100 -0.538 0.000 0.959 36 R CB 0.338 30.339 30.300 -0.498 0.000 0.987 36 R HN 0.809 nan 8.270 nan 0.000 0.446 37 L N 1.845 122.802 121.223 -0.445 0.000 2.347 37 L HA 0.485 4.825 4.340 0.000 0.000 0.268 37 L C -0.038 176.703 176.870 -0.215 0.000 1.019 37 L CA -0.968 53.711 54.840 -0.269 0.000 0.806 37 L CB 1.314 43.119 42.059 -0.423 0.000 1.339 37 L HN 0.657 nan 8.230 nan 0.000 0.463 38 D N -0.871 119.472 120.400 -0.096 0.000 2.342 38 D HA 0.082 4.722 4.640 0.000 0.000 0.243 38 D C -0.089 176.198 176.300 -0.022 0.000 1.019 38 D CA -0.406 53.565 54.000 -0.049 0.000 0.864 38 D CB 2.160 42.968 40.800 0.015 0.000 1.315 38 D HN 0.508 nan 8.370 nan 0.000 0.468 39 D N 2.165 122.563 120.400 -0.003 0.000 2.149 39 D HA -0.205 4.435 4.640 0.000 0.000 0.194 39 D C 1.657 177.998 176.300 0.067 0.000 1.001 39 D CA 1.401 55.428 54.000 0.045 0.000 0.849 39 D CB 0.120 40.949 40.800 0.048 0.000 0.939 39 D HN 0.555 nan 8.370 nan 0.000 0.449 40 A N 1.206 124.060 122.820 0.057 0.000 1.978 40 A HA -0.209 4.111 4.320 0.000 0.000 0.220 40 A C 1.820 179.494 177.584 0.151 0.000 1.170 40 A CA 1.650 53.732 52.037 0.075 0.000 0.636 40 A CB -0.227 18.811 19.000 0.063 0.000 0.810 40 A HN 0.126 nan 8.150 nan 0.000 0.448 41 D N -0.032 120.482 120.400 0.189 0.000 2.123 41 D HA -0.085 4.555 4.640 0.000 0.000 0.200 41 D C 1.795 178.345 176.300 0.418 0.000 0.976 41 D CA 1.665 55.874 54.000 0.348 0.000 0.831 41 D CB -0.268 40.664 40.800 0.221 0.000 0.974 41 D HN 0.756 nan 8.370 nan 0.000 0.469 42 I N -2.413 118.305 120.570 0.248 0.000 3.883 42 I HA 0.341 4.511 4.170 0.000 0.000 0.326 42 I C 1.893 178.285 176.117 0.458 0.000 1.283 42 I CA -0.125 61.450 61.300 0.459 0.000 1.161 42 I CB 0.267 38.485 38.000 0.363 0.000 1.012 42 I HN -0.250 nan 8.210 nan 0.000 0.421 43 A N 2.739 125.678 122.820 0.199 0.000 1.902 43 A HA 0.041 4.361 4.320 0.000 0.000 0.217 43 A C 0.173 177.655 177.584 -0.170 0.000 1.181 43 A CA 1.370 53.366 52.037 -0.068 0.000 0.623 43 A CB -1.876 17.064 19.000 -0.101 0.000 0.818 43 A HN 0.404 nan 8.150 nan 0.000 0.443 44 P HA -0.125 nan 4.420 nan 0.000 0.223 44 P C -0.116 176.780 177.300 -0.672 0.000 1.144 44 P CA 1.021 63.819 63.100 -0.504 0.000 0.783 44 P CB -0.146 31.115 31.700 -0.732 0.000 0.771 45 Y N -3.992 116.215 120.300 -0.155 0.000 2.696 45 Y HA 0.222 4.772 4.550 -0.000 0.000 0.260 45 Y C 1.869 177.292 175.900 -0.794 0.000 1.165 45 Y CA -0.463 57.434 58.100 -0.338 0.000 1.189 45 Y CB -1.291 37.010 38.460 -0.266 0.000 1.180 45 Y HN 0.139 nan 8.280 nan 0.000 0.538 46 H N 1.046 119.722 119.070 -0.658 0.000 2.492 46 H HA -0.159 4.397 4.556 0.000 0.000 0.296 46 H C 1.070 176.067 175.328 -0.551 0.000 1.095 46 H CA 1.305 56.891 56.048 -0.770 0.000 1.281 46 H CB 0.302 29.959 29.762 -0.176 0.000 1.374 46 H HN 0.584 nan 8.280 nan 0.000 0.545 47 D N -0.730 119.531 120.400 -0.232 0.000 2.339 47 D HA -0.074 4.566 4.640 0.000 0.000 0.217 47 D C 1.215 177.468 176.300 -0.078 0.000 1.050 47 D CA 0.092 54.033 54.000 -0.098 0.000 0.856 47 D CB -0.218 40.558 40.800 -0.040 0.000 0.922 47 D HN 0.228 nan 8.370 nan 0.000 0.518 48 N N -0.328 118.256 118.700 -0.194 0.000 2.299 48 N HA 0.030 4.770 4.740 0.000 0.000 0.187 48 N C -0.169 175.452 175.510 0.184 0.000 1.099 48 N CA -0.096 52.942 53.050 -0.020 0.000 0.867 48 N CB 0.304 38.755 38.487 -0.059 0.000 0.974 48 N HN 0.011 nan 8.380 nan 0.000 0.477 49 F N 1.064 121.079 119.950 0.109 0.000 2.368 49 F HA 0.245 4.772 4.527 -0.000 0.000 0.308 49 F C 1.308 177.128 175.800 0.033 0.000 1.198 49 F CA -0.746 57.282 58.000 0.046 0.000 1.130 49 F CB -0.296 38.720 39.000 0.027 0.000 1.300 49 F HN -0.022 nan 8.300 nan 0.000 0.537 50 H N 1.208 120.498 119.070 0.368 0.000 2.610 50 H HA 0.136 4.692 4.556 0.000 0.000 0.336 50 H C 0.834 176.264 175.328 0.170 0.000 1.087 50 H CA -0.096 56.072 56.048 0.200 0.000 1.405 50 H CB 0.880 30.717 29.762 0.125 0.000 1.460 50 H HN 0.527 nan 8.280 nan 0.000 0.538 51 Q N 1.480 121.427 119.800 0.246 0.000 2.432 51 Q HA -0.057 4.283 4.340 0.000 0.000 0.205 51 Q C 0.186 176.261 176.000 0.125 0.000 0.945 51 Q CA 0.517 56.414 55.803 0.156 0.000 0.924 51 Q CB 0.386 29.193 28.738 0.116 0.000 1.016 51 Q HN 0.508 nan 8.270 nan 0.000 0.503 52 Q N 0.777 120.660 119.800 0.139 0.000 2.647 52 Q HA 0.373 4.713 4.340 0.000 0.000 0.400 52 Q C -2.568 173.506 176.000 0.123 0.000 0.959 52 Q CA -1.955 53.907 55.803 0.099 0.000 1.079 52 Q CB 0.270 29.044 28.738 0.061 0.000 1.351 52 Q HN -0.033 nan 8.270 nan 0.000 0.411 53 P HA -0.071 nan 4.420 nan 0.000 0.253 53 P C -0.479 176.953 177.300 0.220 0.000 1.159 53 P CA 0.527 63.749 63.100 0.203 0.000 0.779 53 P CB 0.236 32.039 31.700 0.171 0.000 0.745 54 R N 2.639 123.244 120.500 0.176 0.000 2.543 54 R HA 0.300 4.640 4.340 0.000 0.000 0.277 54 R C -0.161 176.226 176.300 0.145 0.000 1.074 54 R CA -0.141 56.033 56.100 0.124 0.000 1.076 54 R CB 0.276 30.604 30.300 0.048 0.000 0.993 54 R HN 0.450 nan 8.270 nan 0.000 0.459 55 Y N 2.630 122.895 120.300 -0.057 0.000 2.446 55 Y HA 0.542 5.092 4.550 -0.000 0.000 0.338 55 Y C -0.766 174.944 175.900 -0.317 0.000 1.055 55 Y CA -1.083 56.858 58.100 -0.265 0.000 1.101 55 Y CB 1.154 39.468 38.460 -0.242 0.000 1.221 55 Y HN 0.427 nan 8.280 nan 0.000 0.460 56 I N 7.993 127.735 120.570 -1.380 0.000 2.497 56 I HA 0.285 4.455 4.170 0.000 0.000 0.284 56 I C -2.493 172.868 176.117 -1.259 0.000 1.060 56 I CA -2.228 58.419 61.300 -1.089 0.000 1.071 56 I CB 2.294 39.756 38.000 -0.897 0.000 1.216 56 I HN 0.480 nan 8.210 nan 0.000 0.442 57 P HA -0.022 nan 4.420 nan 0.000 0.264 57 P C -0.715 176.412 177.300 -0.288 0.000 1.183 57 P CA -0.260 62.611 63.100 -0.381 0.000 0.763 57 P CB 1.201 32.827 31.700 -0.123 0.000 0.807 58 L N 3.660 124.795 121.223 -0.146 0.000 2.371 58 L HA 0.084 4.424 4.340 0.000 0.000 0.272 58 L C 1.950 178.833 176.870 0.022 0.000 1.124 58 L CA 0.574 55.419 54.840 0.010 0.000 0.816 58 L CB 0.563 42.696 42.059 0.123 0.000 1.129 58 L HN 0.525 nan 8.230 nan 0.000 0.448 59 S N 2.760 118.484 115.700 0.039 0.000 2.423 59 S HA -0.189 4.281 4.470 0.000 0.000 0.238 59 S C 0.378 174.996 174.600 0.029 0.000 1.028 59 S CA 1.351 59.565 58.200 0.023 0.000 1.000 59 S CB -0.429 62.785 63.200 0.023 0.000 0.797 59 S HN 0.787 nan 8.310 nan 0.000 0.487 60 Q N -1.482 118.348 119.800 0.051 0.000 2.594 60 Q HA 0.556 4.896 4.340 0.000 0.000 0.278 60 Q C -3.583 172.453 176.000 0.061 0.000 0.961 60 Q CA -2.070 53.761 55.803 0.046 0.000 0.844 60 Q CB 0.406 29.166 28.738 0.038 0.000 1.475 60 Q HN -0.049 nan 8.270 nan 0.000 0.389 61 P HA 0.026 nan 4.420 nan 0.000 0.261 61 P C -0.891 176.440 177.300 0.051 0.000 1.183 61 P CA 0.706 63.836 63.100 0.050 0.000 0.761 61 P CB 0.267 31.990 31.700 0.039 0.000 0.785 62 M N 5.748 125.377 119.600 0.049 0.000 3.053 62 M HA 0.162 4.642 4.480 0.000 0.000 0.293 62 M C -1.629 174.679 176.300 0.013 0.000 1.470 62 M CA -1.379 53.940 55.300 0.031 0.000 0.582 62 M CB 1.901 34.514 32.600 0.023 0.000 1.435 62 M HN 0.210 nan 8.290 nan 0.000 0.451 63 P HA -0.206 nan 4.420 nan 0.000 0.217 63 P C 1.364 178.672 177.300 0.015 0.000 1.148 63 P CA 1.139 64.253 63.100 0.023 0.000 0.828 63 P CB 0.265 31.980 31.700 0.026 0.000 0.783 64 L N -0.689 120.542 121.223 0.013 0.000 2.261 64 L HA -0.067 4.273 4.340 0.000 0.000 0.216 64 L C 1.909 178.780 176.870 0.002 0.000 1.114 64 L CA 1.602 56.450 54.840 0.013 0.000 0.777 64 L CB -1.096 40.977 42.059 0.024 0.000 0.910 64 L HN -0.102 nan 8.230 nan 0.000 0.440 65 L N -0.222 120.988 121.223 -0.022 0.000 2.791 65 L HA 0.376 4.716 4.340 0.000 0.000 0.239 65 L C 0.938 177.795 176.870 -0.021 0.000 1.203 65 L CA -0.285 54.530 54.840 -0.041 0.000 1.002 65 L CB -0.708 41.248 42.059 -0.172 0.000 1.295 65 L HN 0.164 nan 8.230 nan 0.000 0.504 66 A N 0.436 123.257 122.820 0.002 0.000 2.498 66 A HA 0.135 4.455 4.320 0.000 0.000 0.239 66 A C 1.032 178.635 177.584 0.032 0.000 1.068 66 A CA 0.014 52.069 52.037 0.029 0.000 0.766 66 A CB -0.020 19.000 19.000 0.033 0.000 1.003 66 A HN 0.636 nan 8.150 nan 0.000 0.497 67 N N -0.285 118.451 118.700 0.060 0.000 2.713 67 N HA -0.143 4.597 4.740 0.000 0.000 0.251 67 N C -0.212 175.315 175.510 0.027 0.000 1.117 67 N CA 1.771 54.855 53.050 0.057 0.000 0.770 67 N CB -1.738 36.773 38.487 0.040 0.000 1.137 67 N HN 0.710 nan 8.380 nan 0.000 0.566 68 T N 2.440 117.003 114.554 0.016 0.000 2.767 68 T HA 0.402 4.752 4.350 0.000 0.000 0.288 68 T C -2.202 172.472 174.700 -0.043 0.000 0.963 68 T CA -0.937 61.118 62.100 -0.075 0.000 1.019 68 T CB 2.562 71.343 68.868 -0.145 0.000 0.923 68 T HN 0.033 nan 8.240 nan 0.000 0.468 69 P HA 0.614 nan 4.420 nan 0.000 0.296 69 P C -1.367 175.775 177.300 -0.264 0.000 1.301 69 P CA -0.652 62.392 63.100 -0.093 0.000 0.862 69 P CB 1.045 32.675 31.700 -0.117 0.000 1.046 70 F N 1.122 121.008 119.950 -0.106 0.000 2.599 70 F HA 0.522 5.048 4.527 0.000 0.000 0.311 70 F C 0.221 175.959 175.800 -0.103 0.000 1.076 70 F CA -1.054 56.887 58.000 -0.097 0.000 0.937 70 F CB 1.951 40.946 39.000 -0.007 0.000 1.282 70 F HN 0.146 nan 8.300 nan 0.000 0.460 71 I N 3.706 124.336 120.570 0.100 0.000 2.404 71 I HA 0.753 4.923 4.170 0.000 0.000 0.293 71 I C -1.243 174.928 176.117 0.090 0.000 0.992 71 I CA -0.742 60.598 61.300 0.067 0.000 1.149 71 I CB 0.967 38.975 38.000 0.013 0.000 1.315 71 I HN 0.489 nan 8.210 nan 0.000 0.446 72 V N 2.624 122.565 119.914 0.046 0.000 3.130 72 V HA 0.690 4.810 4.120 0.000 0.000 0.310 72 V C -0.071 175.999 176.094 -0.039 0.000 1.158 72 V CA -0.428 61.856 62.300 -0.026 0.000 1.029 72 V CB 1.444 33.182 31.823 -0.142 0.000 1.057 72 V HN 0.792 nan 8.190 nan 0.000 0.436 73 T N 0.210 114.725 114.554 -0.064 0.000 2.904 73 T HA 0.696 5.046 4.350 0.000 0.000 0.290 73 T C 0.525 175.198 174.700 -0.045 0.000 1.018 73 T CA 0.181 62.255 62.100 -0.043 0.000 1.075 73 T CB 1.030 69.900 68.868 0.003 0.000 0.986 73 T HN 1.639 nan 8.240 nan 0.000 0.523 74 G N 0.405 109.195 108.800 -0.017 0.000 2.504 74 G HA2 0.442 4.402 3.960 0.000 0.000 0.288 74 G HA3 0.442 4.402 3.960 0.000 0.000 0.288 74 G C -0.201 174.698 174.900 -0.001 0.000 1.182 74 G CA -0.786 44.302 45.100 -0.019 0.000 0.894 74 G HN 0.876 nan 8.290 nan 0.000 0.521 75 S N -0.652 115.042 115.700 -0.011 0.000 2.528 75 S HA 0.455 4.925 4.470 0.000 0.000 0.277 75 S C 1.433 176.040 174.600 0.012 0.000 1.297 75 S CA 0.890 59.088 58.200 -0.003 0.000 1.052 75 S CB 0.248 63.443 63.200 -0.008 0.000 0.917 75 S HN 2.147 nan 8.310 nan 0.000 0.492 76 G N 3.833 112.628 108.800 -0.007 0.000 2.179 76 G HA2 -0.187 3.773 3.960 0.000 0.000 0.260 76 G HA3 -0.187 3.773 3.960 0.000 0.000 0.260 76 G C -0.052 174.850 174.900 0.003 0.000 0.977 76 G CA 0.081 45.170 45.100 -0.018 0.000 0.641 76 G HN 0.635 nan 8.290 nan 0.000 0.533 77 K N -0.050 120.371 120.400 0.035 0.000 2.144 77 K HA 0.595 4.915 4.320 0.000 0.000 0.270 77 K C -0.252 176.419 176.600 0.117 0.000 1.005 77 K CA -0.612 55.776 56.287 0.169 0.000 0.932 77 K CB 0.538 33.118 32.500 0.133 0.000 1.021 77 K HN 0.070 nan 8.250 nan 0.000 0.462 78 F N 2.127 122.123 119.950 0.076 0.000 2.385 78 F HA 0.202 4.729 4.527 0.000 0.000 0.360 78 F C 1.396 177.280 175.800 0.141 0.000 1.122 78 F CA -0.998 57.051 58.000 0.081 0.000 1.090 78 F CB 0.183 39.169 39.000 -0.023 0.000 1.150 78 F HN 0.401 nan 8.300 nan 0.000 0.472 79 F N 1.590 121.583 119.950 0.072 0.000 2.111 79 F HA -0.237 4.290 4.527 -0.000 0.000 0.300 79 F C 2.553 178.312 175.800 -0.067 0.000 1.088 79 F CA 1.423 59.449 58.000 0.044 0.000 1.243 79 F CB -0.385 38.694 39.000 0.131 0.000 0.996 79 F HN 0.452 nan 8.300 nan 0.000 0.483 80 R N 0.784 121.258 120.500 -0.043 0.000 2.249 80 R HA -0.152 4.188 4.340 0.000 0.000 0.230 80 R C 1.171 177.257 176.300 -0.356 0.000 1.121 80 R CA 1.184 56.912 56.100 -0.620 0.000 0.997 80 R CB -0.529 28.848 30.300 -1.537 0.000 0.867 80 R HN 0.309 nan 8.270 nan 0.000 0.465 81 N N -0.367 118.262 118.700 -0.119 0.000 2.282 81 N HA -0.024 4.716 4.740 0.000 0.000 0.185 81 N C 1.682 177.178 175.510 -0.024 0.000 1.099 81 N CA 0.337 53.364 53.050 -0.038 0.000 0.878 81 N CB 0.223 38.720 38.487 0.016 0.000 0.993 81 N HN -0.048 nan 8.380 nan 0.000 0.481 82 V N 2.714 122.593 119.914 -0.059 0.000 2.250 82 V HA -0.330 3.790 4.120 0.000 0.000 0.250 82 V C 2.691 178.731 176.094 -0.091 0.000 1.060 82 V CA 2.271 64.527 62.300 -0.073 0.000 1.030 82 V CB -0.888 30.849 31.823 -0.143 0.000 0.643 82 V HN 0.474 nan 8.190 nan 0.000 0.445 83 Q N -0.992 118.681 119.800 -0.211 0.000 2.181 83 Q HA -0.259 4.081 4.340 0.000 0.000 0.205 83 Q C 2.040 177.962 176.000 -0.132 0.000 0.980 83 Q CA 2.378 58.010 55.803 -0.284 0.000 0.862 83 Q CB -0.586 27.823 28.738 -0.548 0.000 0.905 83 Q HN 0.778 nan 8.270 nan 0.000 0.429 84 W N 0.571 121.847 121.300 -0.040 0.000 2.576 84 W HA 0.064 4.724 4.660 0.000 0.000 0.270 84 W C 0.308 176.811 176.519 -0.027 0.000 1.255 84 W CA -0.260 57.065 57.345 -0.035 0.000 1.314 84 W CB 0.656 30.084 29.460 -0.053 0.000 1.101 84 W HN 0.130 nan 8.180 nan 0.000 0.595 85 D N -1.947 118.572 120.400 0.198 0.000 2.586 85 D HA 0.158 4.798 4.640 0.000 0.000 0.254 85 D C -2.152 174.185 176.300 0.062 0.000 1.248 85 D CA -1.881 52.185 54.000 0.110 0.000 0.843 85 D CB 0.915 41.761 40.800 0.076 0.000 1.332 85 D HN -0.261 nan 8.370 nan 0.000 0.523 86 P HA -0.146 nan 4.420 nan 0.000 0.213 86 P C 1.321 178.656 177.300 0.058 0.000 1.170 86 P CA 1.876 65.033 63.100 0.095 0.000 0.902 86 P CB 0.282 32.071 31.700 0.149 0.000 0.789 87 A N -0.250 122.593 122.820 0.038 0.000 1.986 87 A HA -0.194 4.126 4.320 0.000 0.000 0.220 87 A C 2.273 179.675 177.584 -0.304 0.000 1.171 87 A CA 2.336 54.177 52.037 -0.326 0.000 0.640 87 A CB -1.647 17.257 19.000 -0.160 0.000 0.811 87 A HN 0.240 nan 8.150 nan 0.000 0.451 88 A N -1.103 121.642 122.820 -0.124 0.000 2.123 88 A HA 0.017 4.337 4.320 0.000 0.000 0.214 88 A C 1.626 179.173 177.584 -0.062 0.000 1.152 88 A CA 1.123 53.107 52.037 -0.089 0.000 0.728 88 A CB -0.164 18.815 19.000 -0.035 0.000 0.814 88 A HN 0.566 nan 8.150 nan 0.000 0.464 89 N N -1.120 117.550 118.700 -0.050 0.000 2.181 89 N HA 0.280 5.020 4.740 0.000 0.000 0.207 89 N C -0.390 175.098 175.510 -0.037 0.000 1.182 89 N CA 0.185 53.225 53.050 -0.016 0.000 0.893 89 N CB 0.895 39.394 38.487 0.020 0.000 1.032 89 N HN 0.317 nan 8.380 nan 0.000 0.513 90 L N -0.205 120.978 121.223 -0.068 0.000 2.333 90 L HA 0.763 5.103 4.340 0.000 0.000 0.263 90 L C -0.005 176.795 176.870 -0.116 0.000 1.014 90 L CA -1.002 53.825 54.840 -0.022 0.000 0.820 90 L CB 2.422 44.553 42.059 0.120 0.000 1.352 90 L HN -0.125 nan 8.230 nan 0.000 0.421 91 G N 1.319 110.122 108.800 0.004 0.000 2.733 91 G HA2 0.658 4.618 3.960 0.000 0.000 0.297 91 G HA3 0.658 4.618 3.960 0.000 0.000 0.297 91 G C -1.498 173.501 174.900 0.164 0.000 1.422 91 G CA -0.428 44.670 45.100 -0.005 0.000 0.942 91 G HN 0.381 nan 8.290 nan 0.000 0.510 92 I N 1.831 122.563 120.570 0.269 0.000 2.339 92 I HA 0.437 4.607 4.170 0.000 0.000 0.290 92 I C 0.240 176.389 176.117 0.053 0.000 0.994 92 I CA -0.979 60.413 61.300 0.154 0.000 1.191 92 I CB 1.615 39.699 38.000 0.140 0.000 1.343 92 I HN 0.380 nan 8.210 nan 0.000 0.458 93 V N 3.481 123.428 119.914 0.055 0.000 2.864 93 V HA 0.638 4.758 4.120 0.000 0.000 0.314 93 V C -0.698 175.483 176.094 0.146 0.000 1.073 93 V CA -0.814 61.540 62.300 0.091 0.000 0.956 93 V CB 2.004 33.803 31.823 -0.040 0.000 1.023 93 V HN 0.772 nan 8.190 nan 0.000 0.435 94 K N 2.812 123.337 120.400 0.208 0.000 2.545 94 K HA 0.647 4.967 4.320 0.000 0.000 0.252 94 K C -1.283 175.504 176.600 0.311 0.000 0.948 94 K CA -0.657 55.756 56.287 0.210 0.000 0.827 94 K CB 2.137 34.716 32.500 0.132 0.000 1.128 94 K HN 0.770 nan 8.250 nan 0.000 0.429 95 V N 4.144 124.215 119.914 0.261 0.000 2.572 95 V HA -0.051 4.069 4.120 0.000 0.000 0.291 95 V C 0.479 176.716 176.094 0.239 0.000 1.039 95 V CA -0.352 62.096 62.300 0.247 0.000 1.055 95 V CB 0.423 32.306 31.823 0.100 0.000 0.969 95 V HN 0.938 nan 8.190 nan 0.000 0.482 96 D N 3.653 124.228 120.400 0.291 0.000 2.300 96 D HA -0.071 4.569 4.640 0.000 0.000 0.235 96 D C 1.484 177.878 176.300 0.156 0.000 1.338 96 D CA 0.432 54.597 54.000 0.274 0.000 0.903 96 D CB 0.279 41.263 40.800 0.306 0.000 1.180 96 D HN 0.574 nan 8.370 nan 0.000 0.485 97 S N -1.229 114.542 115.700 0.118 0.000 2.469 97 S HA -0.185 4.285 4.470 0.000 0.000 0.238 97 S C 0.545 175.183 174.600 0.063 0.000 0.998 97 S CA 1.005 59.250 58.200 0.074 0.000 0.957 97 S CB -0.606 62.626 63.200 0.053 0.000 0.764 97 S HN 0.676 nan 8.310 nan 0.000 0.514 98 D N -0.565 119.880 120.400 0.075 0.000 2.945 98 D HA 0.260 4.900 4.640 0.000 0.000 0.366 98 D C 0.880 177.221 176.300 0.069 0.000 1.352 98 D CA -0.135 53.901 54.000 0.060 0.000 0.810 98 D CB -0.233 40.598 40.800 0.051 0.000 1.170 98 D HN 0.364 nan 8.370 nan 0.000 0.461 99 G N 0.878 109.720 108.800 0.071 0.000 2.453 99 G HA2 -0.356 3.604 3.960 0.000 0.000 0.313 99 G HA3 -0.356 3.604 3.960 0.000 0.000 0.313 99 G C 1.074 176.026 174.900 0.086 0.000 0.948 99 G CA 0.714 45.853 45.100 0.065 0.000 0.846 99 G HN 0.648 nan 8.290 nan 0.000 0.512 100 A N -1.497 121.390 122.820 0.112 0.000 2.030 100 A HA 0.636 4.956 4.320 0.000 0.000 0.215 100 A C 1.580 179.230 177.584 0.109 0.000 1.164 100 A CA 1.697 53.803 52.037 0.115 0.000 0.697 100 A CB 0.228 19.306 19.000 0.130 0.000 0.827 100 A HN 1.950 nan 8.150 nan 0.000 0.457 101 G N -2.325 106.552 108.800 0.129 0.000 2.490 101 G HA2 0.509 4.469 3.960 0.000 0.000 0.308 101 G HA3 0.509 4.469 3.960 0.000 0.000 0.308 101 G C -1.240 173.642 174.900 -0.030 0.000 1.286 101 G CA -0.032 44.984 45.100 -0.140 0.000 0.825 101 G HN 0.799 nan 8.290 nan 0.000 0.479 102 Y N -1.808 118.272 120.300 -0.367 0.000 2.625 102 Y HA 0.824 5.374 4.550 -0.000 0.000 0.338 102 Y C -1.069 174.632 175.900 -0.332 0.000 1.123 102 Y CA -1.503 56.504 58.100 -0.155 0.000 1.046 102 Y CB 1.072 39.535 38.460 0.006 0.000 1.299 102 Y HN 0.630 nan 8.280 nan 0.000 0.464 103 H N 1.383 120.632 119.070 0.299 0.000 2.469 103 H HA 0.534 5.090 4.556 -0.000 0.000 0.342 103 H C -0.786 174.669 175.328 0.213 0.000 1.115 103 H CA -0.832 55.352 56.048 0.227 0.000 1.204 103 H CB 1.848 31.730 29.762 0.200 0.000 1.492 103 H HN 0.683 nan 8.280 nan 0.000 0.499 104 I N 4.633 125.364 120.570 0.268 0.000 2.293 104 I HA -0.040 4.130 4.170 0.000 0.000 0.299 104 I C 0.800 177.023 176.117 0.177 0.000 1.153 104 I CA 0.185 61.611 61.300 0.211 0.000 1.302 104 I CB 0.257 38.368 38.000 0.184 0.000 1.460 104 I HN 0.596 nan 8.210 nan 0.000 0.552 105 L N 5.349 126.582 121.223 0.016 0.000 2.093 105 L HA -0.012 4.328 4.340 0.000 0.000 0.208 105 L C 0.479 177.229 176.870 -0.199 0.000 1.085 105 L CA 1.100 55.811 54.840 -0.214 0.000 0.755 105 L CB -0.142 41.458 42.059 -0.764 0.000 0.904 105 L HN 0.611 nan 8.230 nan 0.000 0.435 106 W N -1.006 120.093 121.300 -0.334 0.000 3.137 106 W HA 0.490 5.150 4.660 0.000 0.000 0.324 106 W C 0.221 176.689 176.519 -0.086 0.000 1.253 106 W CA 0.151 57.252 57.345 -0.407 0.000 1.183 106 W CB 0.824 30.220 29.460 -0.107 0.000 1.424 106 W HN 0.148 nan 8.180 nan 0.000 0.566 107 G N 2.265 110.190 108.800 -1.459 0.000 2.601 107 G HA2 -0.119 3.841 3.960 0.000 0.000 0.252 107 G HA3 -0.119 3.841 3.960 0.000 0.000 0.252 107 G C -0.187 174.482 174.900 -0.385 0.000 1.294 107 G CA 0.031 44.350 45.100 -1.301 0.000 0.912 107 G HN 1.885 nan 8.290 nan 0.000 0.574 108 L N -0.527 120.489 121.223 -0.345 0.000 3.678 108 L HA -0.150 4.190 4.340 0.000 0.000 0.425 108 L C 1.983 178.778 176.870 -0.126 0.000 1.240 108 L CA 2.492 57.237 54.840 -0.158 0.000 0.876 108 L CB -2.495 39.514 42.059 -0.083 0.000 1.766 108 L HN 2.049 nan 8.230 nan 0.000 0.917 109 T N -3.376 111.082 114.554 -0.158 0.000 2.724 109 T HA 0.286 4.636 4.350 0.000 0.000 0.324 109 T C 0.997 175.641 174.700 -0.094 0.000 1.071 109 T CA 0.327 62.349 62.100 -0.131 0.000 1.061 109 T CB 0.303 69.103 68.868 -0.115 0.000 0.990 109 T HN 0.469 nan 8.240 nan 0.000 0.543 110 N N 0.648 119.296 118.700 -0.086 0.000 2.727 110 N HA -0.147 4.593 4.740 0.000 0.000 0.251 110 N C -0.276 175.202 175.510 -0.053 0.000 1.040 110 N CA 0.829 53.844 53.050 -0.059 0.000 0.712 110 N CB -1.591 36.872 38.487 -0.040 0.000 0.912 110 N HN 0.881 nan 8.380 nan 0.000 0.545 111 E N -2.987 117.173 120.200 -0.067 0.000 2.450 111 E HA -0.293 4.057 4.350 0.000 0.000 0.244 111 E C 0.345 176.922 176.600 -0.038 0.000 1.226 111 E CA 1.024 57.392 56.400 -0.052 0.000 0.720 111 E CB -1.177 28.500 29.700 -0.039 0.000 1.254 111 E HN 0.720 nan 8.360 nan 0.000 0.399 112 A N -0.098 122.697 122.820 -0.042 0.000 2.287 112 A HA 0.727 5.047 4.320 0.000 0.000 0.273 112 A C 0.464 178.034 177.584 -0.023 0.000 1.091 112 A CA -0.028 51.992 52.037 -0.028 0.000 0.817 112 A CB 0.898 19.879 19.000 -0.031 0.000 1.069 112 A HN 0.561 nan 8.150 nan 0.000 0.492 113 V N -3.008 116.897 119.914 -0.014 0.000 3.141 113 V HA 0.739 4.859 4.120 0.000 0.000 0.312 113 V C -3.080 173.003 176.094 -0.019 0.000 1.157 113 V CA -2.641 59.658 62.300 -0.001 0.000 1.041 113 V CB 1.192 33.018 31.823 0.006 0.000 1.071 113 V HN 0.678 nan 8.190 nan 0.000 0.441 114 P HA 0.155 nan 4.420 nan 0.000 0.271 114 P C 0.132 177.366 177.300 -0.110 0.000 1.238 114 P CA 0.286 63.318 63.100 -0.114 0.000 0.794 114 P CB 0.133 31.696 31.700 -0.229 0.000 0.959 115 T N -0.143 114.319 114.554 -0.154 0.000 2.906 115 T HA 0.003 4.353 4.350 0.000 0.000 0.320 115 T C 1.411 176.049 174.700 -0.102 0.000 1.088 115 T CA 0.587 62.618 62.100 -0.114 0.000 1.120 115 T CB -0.139 68.637 68.868 -0.153 0.000 1.000 115 T HN 0.443 nan 8.240 nan 0.000 0.550 116 S N 2.508 118.190 115.700 -0.029 0.000 2.474 116 S HA -0.005 4.465 4.470 0.000 0.000 0.235 116 S C 1.121 175.729 174.600 0.013 0.000 0.997 116 S CA 0.378 58.575 58.200 -0.005 0.000 0.949 116 S CB -0.017 63.201 63.200 0.030 0.000 0.766 116 S HN 0.791 nan 8.310 nan 0.000 0.517 117 E N 0.849 121.073 120.200 0.040 0.000 2.368 117 E HA 0.239 4.589 4.350 0.000 0.000 0.188 117 E C 1.218 177.858 176.600 0.067 0.000 1.061 117 E CA -0.202 56.290 56.400 0.153 0.000 0.933 117 E CB 0.031 29.955 29.700 0.374 0.000 1.091 117 E HN 0.391 nan 8.360 nan 0.000 0.458 118 L N 2.678 123.805 121.223 -0.161 0.000 2.012 118 L HA -0.112 4.228 4.340 0.000 0.000 0.210 118 L C -0.747 175.971 176.870 -0.253 0.000 1.073 118 L CA 2.229 56.834 54.840 -0.392 0.000 0.748 118 L CB -1.181 40.560 42.059 -0.531 0.000 0.891 118 L HN 0.064 nan 8.230 nan 0.000 0.431 119 P HA -0.243 nan 4.420 nan 0.000 0.215 119 P C 1.448 178.789 177.300 0.069 0.000 1.157 119 P CA 2.394 65.496 63.100 0.003 0.000 0.874 119 P CB -0.206 31.497 31.700 0.005 0.000 0.790 120 A N -0.156 122.715 122.820 0.086 0.000 1.908 120 A HA -0.232 4.088 4.320 0.000 0.000 0.218 120 A C 2.356 180.030 177.584 0.150 0.000 1.181 120 A CA 1.485 53.566 52.037 0.074 0.000 0.627 120 A CB -1.864 17.189 19.000 0.088 0.000 0.818 120 A HN 0.254 nan 8.150 nan 0.000 0.445 121 H N -1.729 117.419 119.070 0.130 0.000 2.270 121 H HA -0.119 4.437 4.556 0.000 0.000 0.299 121 H C 2.110 177.661 175.328 0.372 0.000 1.077 121 H CA 1.947 58.130 56.048 0.225 0.000 1.294 121 H CB -0.410 29.410 29.762 0.097 0.000 1.371 121 H HN 0.625 nan 8.280 nan 0.000 0.491 122 F N 0.937 121.028 119.950 0.234 0.000 2.126 122 F HA -0.241 4.286 4.527 0.000 0.000 0.299 122 F C 2.679 178.563 175.800 0.140 0.000 1.096 122 F CA 0.280 58.348 58.000 0.113 0.000 1.255 122 F CB -0.141 38.828 39.000 -0.052 0.000 0.997 122 F HN 0.066 nan 8.300 nan 0.000 0.479 123 L N -0.892 120.505 121.223 0.289 0.000 2.046 123 L HA -0.229 4.111 4.340 0.000 0.000 0.208 123 L C 2.479 179.429 176.870 0.133 0.000 1.077 123 L CA 1.115 56.052 54.840 0.162 0.000 0.747 123 L CB -0.794 41.316 42.059 0.086 0.000 0.896 123 L HN 0.015 nan 8.230 nan 0.000 0.432 124 S N -1.611 114.153 115.700 0.107 0.000 2.382 124 S HA -0.167 4.303 4.470 0.000 0.000 0.228 124 S C 1.893 176.539 174.600 0.075 0.000 1.027 124 S CA 0.725 58.946 58.200 0.036 0.000 0.991 124 S CB -0.380 62.795 63.200 -0.042 0.000 0.823 124 S HN 0.427 nan 8.310 nan 0.000 0.469 125 H N 0.315 119.483 119.070 0.164 0.000 2.319 125 H HA -0.091 4.465 4.556 -0.000 0.000 0.299 125 H C 2.512 177.923 175.328 0.137 0.000 1.092 125 H CA 1.516 57.679 56.048 0.193 0.000 1.302 125 H CB -0.643 29.308 29.762 0.314 0.000 1.373 125 H HN 0.402 nan 8.280 nan 0.000 0.497 126 C N 1.137 120.588 119.300 0.250 0.000 2.413 126 C HA -0.108 4.352 4.460 0.000 0.000 0.276 126 C C 2.710 177.762 174.990 0.104 0.000 1.236 126 C CA 0.762 59.867 59.018 0.145 0.000 1.735 126 C CB -0.463 27.341 27.740 0.106 0.000 2.031 126 C HN 0.578 nan 8.230 nan 0.000 0.474 127 E N 0.491 120.744 120.200 0.087 0.000 2.106 127 E HA -0.113 4.237 4.350 0.000 0.000 0.192 127 E C 2.345 178.977 176.600 0.053 0.000 0.984 127 E CA 0.879 57.312 56.400 0.056 0.000 0.806 127 E CB -0.391 29.331 29.700 0.037 0.000 0.750 127 E HN 0.548 nan 8.360 nan 0.000 0.458 128 R N 0.340 120.879 120.500 0.065 0.000 2.148 128 R HA 0.083 4.423 4.340 0.000 0.000 0.223 128 R C 2.418 178.763 176.300 0.075 0.000 1.088 128 R CA 0.271 56.406 56.100 0.058 0.000 0.985 128 R CB -0.497 29.830 30.300 0.045 0.000 0.880 128 R HN 0.279 nan 8.270 nan 0.000 0.451 129 I N 0.933 121.562 120.570 0.099 0.000 2.163 129 I HA -0.272 3.898 4.170 0.000 0.000 0.240 129 I C 2.013 178.165 176.117 0.059 0.000 1.081 129 I CA 1.423 62.776 61.300 0.089 0.000 1.353 129 I CB -0.173 37.886 38.000 0.098 0.000 1.054 129 I HN 0.108 nan 8.210 nan 0.000 0.407 130 K N 0.953 121.385 120.400 0.053 0.000 2.057 130 K HA -0.124 4.196 4.320 0.000 0.000 0.207 130 K C 2.135 178.754 176.600 0.032 0.000 1.049 130 K CA 1.562 57.872 56.287 0.038 0.000 0.931 130 K CB -0.282 32.238 32.500 0.034 0.000 0.714 130 K HN 0.297 nan 8.250 nan 0.000 0.440 131 A N 1.099 123.938 122.820 0.032 0.000 2.066 131 A HA -0.080 4.240 4.320 0.000 0.000 0.218 131 A C 1.924 179.524 177.584 0.028 0.000 1.157 131 A CA 1.622 53.674 52.037 0.024 0.000 0.670 131 A CB -0.376 18.635 19.000 0.019 0.000 0.804 131 A HN 0.424 nan 8.150 nan 0.000 0.453 132 T N -4.427 110.149 114.554 0.036 0.000 3.182 132 T HA 0.207 4.557 4.350 0.000 0.000 0.277 132 T C 0.263 174.984 174.700 0.036 0.000 1.013 132 T CA 0.269 62.391 62.100 0.038 0.000 0.900 132 T CB -0.965 67.930 68.868 0.046 0.000 1.098 132 T HN 0.520 nan 8.240 nan 0.000 0.543 133 N N 1.060 119.779 118.700 0.033 0.000 2.705 133 N HA -0.255 4.485 4.740 0.000 0.000 0.255 133 N C 1.107 176.636 175.510 0.032 0.000 1.008 133 N CA 0.529 53.597 53.050 0.029 0.000 0.742 133 N CB -1.322 37.179 38.487 0.023 0.000 0.906 133 N HN 1.022 nan 8.380 nan 0.000 0.541 134 G N -0.498 108.327 108.800 0.041 0.000 2.184 134 G HA2 -0.390 3.570 3.960 0.000 0.000 0.264 134 G HA3 -0.390 3.570 3.960 0.000 0.000 0.264 134 G C 0.765 175.694 174.900 0.049 0.000 0.975 134 G CA 1.034 46.160 45.100 0.043 0.000 0.642 134 G HN 0.578 nan 8.290 nan 0.000 0.536 135 K N 0.329 120.758 120.400 0.048 0.000 1.965 135 K HA -0.069 4.251 4.320 0.000 0.000 0.218 135 K C 0.709 177.350 176.600 0.069 0.000 1.048 135 K CA 1.354 57.671 56.287 0.051 0.000 0.960 135 K CB -0.301 32.227 32.500 0.046 0.000 0.732 135 K HN 0.391 nan 8.250 nan 0.000 0.444 136 D N 0.144 120.590 120.400 0.078 0.000 2.571 136 D HA -0.059 4.581 4.640 0.000 0.000 0.231 136 D C 0.564 176.948 176.300 0.140 0.000 1.133 136 D CA 0.943 55.001 54.000 0.096 0.000 0.862 136 D CB 0.572 41.420 40.800 0.081 0.000 1.179 136 D HN 0.189 nan 8.370 nan 0.000 0.474 137 R N 0.396 120.998 120.500 0.170 0.000 2.539 137 R HA 0.196 4.536 4.340 0.000 0.000 0.342 137 R C -0.730 175.776 176.300 0.343 0.000 0.941 137 R CA -0.125 56.118 56.100 0.238 0.000 1.146 137 R CB 1.030 31.434 30.300 0.174 0.000 1.541 137 R HN 0.149 nan 8.270 nan 0.000 0.525 138 V N 2.202 122.264 119.914 0.246 0.000 2.604 138 V HA 0.456 4.576 4.120 0.000 0.000 0.305 138 V C -0.593 175.531 176.094 0.050 0.000 1.043 138 V CA -0.805 61.631 62.300 0.227 0.000 0.888 138 V CB 2.602 34.532 31.823 0.179 0.000 0.995 138 V HN 0.030 nan 8.190 nan 0.000 0.429 139 I N 5.011 125.594 120.570 0.022 0.000 2.418 139 I HA 0.522 4.692 4.170 0.000 0.000 0.287 139 I C -0.396 175.631 176.117 -0.151 0.000 1.008 139 I CA -0.364 60.813 61.300 -0.204 0.000 1.104 139 I CB 1.614 39.352 38.000 -0.436 0.000 1.264 139 I HN 0.645 nan 8.210 nan 0.000 0.438 140 M N 6.502 125.938 119.600 -0.274 0.000 2.326 140 M HA 0.387 4.867 4.480 0.000 0.000 0.306 140 M C -1.691 174.280 176.300 -0.547 0.000 1.054 140 M CA -0.588 54.575 55.300 -0.228 0.000 0.922 140 M CB 2.098 34.669 32.600 -0.048 0.000 1.632 140 M HN 0.641 nan 8.290 nan 0.000 0.436 141 H N 4.643 123.341 119.070 -0.621 0.000 2.529 141 H HA 0.730 5.286 4.556 -0.000 0.000 0.348 141 H C -1.506 173.588 175.328 -0.389 0.000 1.079 141 H CA -0.607 54.947 56.048 -0.823 0.000 1.198 141 H CB 1.293 30.389 29.762 -1.111 0.000 1.521 141 H HN 0.910 nan 8.280 nan 0.000 0.514 142 C N 3.155 121.934 119.300 -0.869 0.000 3.311 142 C HA 0.422 4.882 4.460 0.000 0.000 0.325 142 C C -0.710 173.988 174.990 -0.486 0.000 1.352 142 C CA -0.964 57.615 59.018 -0.731 0.000 1.308 142 C CB 0.895 28.469 27.740 -0.275 0.000 1.619 142 C HN 1.046 nan 8.230 nan 0.000 0.469 143 H N 1.505 120.380 119.070 -0.325 0.000 2.745 143 H HA 0.495 5.051 4.556 -0.000 0.000 0.235 143 H C 0.888 176.129 175.328 -0.146 0.000 1.815 143 H CA 0.091 56.055 56.048 -0.141 0.000 1.321 143 H CB 0.356 30.108 29.762 -0.016 0.000 1.716 143 H HN 0.939 nan 8.280 nan 0.000 0.546 144 A N 2.388 125.047 122.820 -0.267 0.000 2.496 144 A HA -0.020 4.300 4.320 0.000 0.000 0.278 144 A C 1.597 179.092 177.584 -0.147 0.000 1.137 144 A CA -0.200 51.509 52.037 -0.548 0.000 0.805 144 A CB -0.114 18.421 19.000 -0.775 0.000 1.077 144 A HN 0.713 nan 8.150 nan 0.000 0.513 145 T N 2.635 117.203 114.554 0.024 0.000 2.592 145 T HA -0.223 4.127 4.350 0.000 0.000 0.267 145 T C 1.776 176.517 174.700 0.068 0.000 1.060 145 T CA 2.198 64.351 62.100 0.088 0.000 1.167 145 T CB -0.313 68.635 68.868 0.134 0.000 0.863 145 T HN 0.787 nan 8.240 nan 0.000 0.431 146 N N 0.701 119.431 118.700 0.050 0.000 2.216 146 N HA 0.014 4.754 4.740 0.000 0.000 0.183 146 N C 1.783 177.344 175.510 0.086 0.000 1.017 146 N CA 0.575 53.663 53.050 0.063 0.000 0.861 146 N CB -0.323 38.193 38.487 0.048 0.000 0.986 146 N HN 0.152 nan 8.380 nan 0.000 0.428 147 L N 1.907 123.147 121.223 0.029 0.000 2.042 147 L HA -0.049 4.291 4.340 0.000 0.000 0.210 147 L C 2.225 179.174 176.870 0.133 0.000 1.076 147 L CA 1.076 55.952 54.840 0.059 0.000 0.749 147 L CB -1.024 40.972 42.059 -0.104 0.000 0.893 147 L HN 0.113 nan 8.230 nan 0.000 0.432 148 I N -0.893 119.745 120.570 0.114 0.000 2.099 148 I HA -0.341 3.829 4.170 0.000 0.000 0.239 148 I C 2.618 178.971 176.117 0.394 0.000 1.066 148 I CA 1.312 62.746 61.300 0.225 0.000 1.324 148 I CB -0.588 37.542 38.000 0.218 0.000 1.037 148 I HN 0.227 nan 8.210 nan 0.000 0.401 149 A N 1.105 124.096 122.820 0.286 0.000 1.884 149 A HA -0.232 4.088 4.320 0.000 0.000 0.219 149 A C 2.310 180.126 177.584 0.386 0.000 1.197 149 A CA 1.746 53.946 52.037 0.272 0.000 0.637 149 A CB -1.150 17.924 19.000 0.123 0.000 0.827 149 A HN 0.434 nan 8.150 nan 0.000 0.450 150 L N 0.095 121.508 121.223 0.317 0.000 2.189 150 L HA -0.183 4.157 4.340 0.000 0.000 0.214 150 L C 2.756 179.851 176.870 0.376 0.000 1.097 150 L CA 1.747 56.768 54.840 0.301 0.000 0.764 150 L CB -0.902 41.307 42.059 0.250 0.000 0.900 150 L HN 0.721 nan 8.230 nan 0.000 0.436 151 T N -4.622 110.199 114.554 0.445 0.000 3.113 151 T HA -0.147 4.203 4.350 0.000 0.000 0.263 151 T C 1.225 176.057 174.700 0.220 0.000 1.143 151 T CA 0.673 62.937 62.100 0.275 0.000 1.090 151 T CB -0.319 68.478 68.868 -0.118 0.000 0.922 151 T HN 0.289 nan 8.240 nan 0.000 0.521 152 Y N -0.188 120.302 120.300 0.317 0.000 2.462 152 Y HA 0.476 5.026 4.550 0.000 0.000 0.261 152 Y C 2.055 178.058 175.900 0.171 0.000 1.146 152 Y CA -0.494 57.806 58.100 0.333 0.000 1.283 152 Y CB 0.609 39.215 38.460 0.244 0.000 1.090 152 Y HN 0.160 nan 8.280 nan 0.000 0.526 153 V N -1.226 118.842 119.914 0.257 0.000 3.371 153 V HA 0.136 4.256 4.120 0.000 0.000 0.246 153 V C 0.475 176.562 176.094 -0.011 0.000 1.303 153 V CA 0.025 62.382 62.300 0.094 0.000 1.156 153 V CB 0.438 32.294 31.823 0.054 0.000 0.929 153 V HN -0.037 nan 8.190 nan 0.000 0.459 154 L N 1.055 122.267 121.223 -0.018 0.000 2.399 154 L HA 0.390 4.730 4.340 0.000 0.000 0.266 154 L C 0.501 177.371 176.870 0.000 0.000 1.114 154 L CA -0.117 54.647 54.840 -0.127 0.000 0.804 154 L CB 1.047 42.841 42.059 -0.442 0.000 1.146 154 L HN 0.237 nan 8.230 nan 0.000 0.451 155 E N 2.018 122.207 120.200 -0.017 0.000 2.417 155 E HA -0.046 4.304 4.350 0.000 0.000 0.261 155 E C -0.261 176.408 176.600 0.114 0.000 1.000 155 E CA -0.056 56.366 56.400 0.036 0.000 0.919 155 E CB 0.307 30.012 29.700 0.009 0.000 0.955 155 E HN 0.488 nan 8.360 nan 0.000 0.455 156 N N 5.049 123.818 118.700 0.114 0.000 2.892 156 N HA -0.040 4.700 4.740 0.000 0.000 0.300 156 N C -0.917 174.631 175.510 0.063 0.000 1.211 156 N CA 0.099 53.218 53.050 0.116 0.000 1.158 156 N CB 0.177 38.668 38.487 0.007 0.000 1.455 156 N HN 0.393 nan 8.380 nan 0.000 0.524 157 D N 0.404 120.866 120.400 0.103 0.000 2.757 157 D HA 0.113 4.753 4.640 0.000 0.000 0.249 157 D C 0.819 177.140 176.300 0.035 0.000 1.168 157 D CA -0.450 53.573 54.000 0.038 0.000 0.870 157 D CB 1.641 42.458 40.800 0.028 0.000 1.411 157 D HN 0.039 nan 8.370 nan 0.000 0.525 158 T N 2.541 117.072 114.554 -0.038 0.000 2.620 158 T HA -0.247 4.103 4.350 0.000 0.000 0.267 158 T C 1.774 176.443 174.700 -0.051 0.000 1.044 158 T CA 2.421 64.468 62.100 -0.088 0.000 1.161 158 T CB -0.159 68.647 68.868 -0.104 0.000 0.862 158 T HN 0.636 nan 8.240 nan 0.000 0.438 159 A N 1.056 123.859 122.820 -0.029 0.000 1.858 159 A HA -0.059 4.261 4.320 0.000 0.000 0.216 159 A C 2.714 180.260 177.584 -0.064 0.000 1.190 159 A CA 2.149 54.156 52.037 -0.051 0.000 0.617 159 A CB -1.176 17.815 19.000 -0.016 0.000 0.827 159 A HN 0.534 nan 8.150 nan 0.000 0.443 160 V N -3.030 116.873 119.914 -0.018 0.000 2.358 160 V HA -0.179 3.941 4.120 0.000 0.000 0.246 160 V C 2.201 178.275 176.094 -0.034 0.000 1.047 160 V CA 2.307 64.590 62.300 -0.029 0.000 1.035 160 V CB -1.007 30.801 31.823 -0.024 0.000 0.658 160 V HN 0.357 nan 8.190 nan 0.000 0.452 161 F N 2.092 121.981 119.950 -0.102 0.000 2.095 161 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 161 F C 2.635 178.341 175.800 -0.157 0.000 1.104 161 F CA 2.547 60.487 58.000 -0.099 0.000 1.232 161 F CB -0.866 38.068 39.000 -0.111 0.000 0.987 161 F HN 0.169 nan 8.300 nan 0.000 0.475 162 T N -0.332 114.220 114.554 -0.004 0.000 2.720 162 T HA -0.269 4.081 4.350 0.000 0.000 0.268 162 T C 2.024 176.379 174.700 -0.576 0.000 1.037 162 T CA 1.725 63.628 62.100 -0.328 0.000 1.144 162 T CB -0.282 68.277 68.868 -0.515 0.000 0.864 162 T HN 0.009 nan 8.240 nan 0.000 0.444 163 R N 1.064 121.334 120.500 -0.383 0.000 2.081 163 R HA -0.013 4.327 4.340 0.000 0.000 0.235 163 R C 2.494 178.772 176.300 -0.036 0.000 1.131 163 R CA 1.389 57.368 56.100 -0.201 0.000 0.960 163 R CB -0.638 29.619 30.300 -0.071 0.000 0.856 163 R HN 0.256 nan 8.270 nan 0.000 0.436 164 Q N 0.258 120.028 119.800 -0.050 0.000 2.050 164 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 164 Q C 2.222 178.245 176.000 0.039 0.000 0.980 164 Q CA 1.516 57.315 55.803 -0.006 0.000 0.840 164 Q CB -0.342 28.351 28.738 -0.076 0.000 0.898 164 Q HN 0.394 nan 8.270 nan 0.000 0.424 165 L N -1.167 120.092 121.223 0.061 0.000 2.131 165 L HA -0.193 4.147 4.340 0.000 0.000 0.210 165 L C 2.233 179.259 176.870 0.261 0.000 1.092 165 L CA 0.850 55.803 54.840 0.187 0.000 0.759 165 L CB -0.465 41.790 42.059 0.327 0.000 0.903 165 L HN 0.302 nan 8.230 nan 0.000 0.435 166 W N 0.744 122.078 121.300 0.057 0.000 2.381 166 W HA -0.106 4.554 4.660 0.000 0.000 0.301 166 W C 2.508 178.999 176.519 -0.047 0.000 1.205 166 W CA 0.623 57.929 57.345 -0.065 0.000 1.285 166 W CB -0.707 28.711 29.460 -0.070 0.000 1.133 166 W HN 0.234 nan 8.180 nan 0.000 0.521 167 E N -0.871 119.463 120.200 0.224 0.000 2.204 167 E HA -0.098 4.252 4.350 0.000 0.000 0.194 167 E C 2.320 178.960 176.600 0.067 0.000 0.989 167 E CA 1.112 57.583 56.400 0.119 0.000 0.824 167 E CB -0.619 29.139 29.700 0.097 0.000 0.756 167 E HN 0.195 nan 8.360 nan 0.000 0.477 168 G N -0.076 108.764 108.800 0.067 0.000 2.776 168 G HA2 -0.077 3.883 3.960 0.000 0.000 0.209 168 G HA3 -0.077 3.883 3.960 0.000 0.000 0.209 168 G C 0.184 175.102 174.900 0.031 0.000 1.145 168 G CA 0.177 45.292 45.100 0.025 0.000 0.791 168 G HN 0.039 nan 8.290 nan 0.000 0.530 169 S N -1.850 113.874 115.700 0.039 0.000 2.482 169 S HA 0.175 4.645 4.470 0.000 0.000 0.295 169 S C 0.841 175.425 174.600 -0.026 0.000 1.038 169 S CA -0.424 57.785 58.200 0.014 0.000 0.968 169 S CB 0.582 63.803 63.200 0.035 0.000 1.182 169 S HN 0.108 nan 8.310 nan 0.000 0.441 170 T N 2.599 117.126 114.554 -0.045 0.000 2.684 170 T HA -0.281 4.069 4.350 0.000 0.000 0.267 170 T C 1.972 176.561 174.700 -0.185 0.000 1.032 170 T CA 2.288 64.331 62.100 -0.095 0.000 1.155 170 T CB -0.361 68.464 68.868 -0.072 0.000 0.857 170 T HN 0.884 nan 8.240 nan 0.000 0.457 171 E N 0.463 120.566 120.200 -0.162 0.000 2.160 171 E HA -0.162 4.188 4.350 0.000 0.000 0.195 171 E C 2.265 178.691 176.600 -0.291 0.000 0.991 171 E CA 1.459 57.728 56.400 -0.218 0.000 0.810 171 E CB -0.912 28.722 29.700 -0.110 0.000 0.742 171 E HN 0.540 nan 8.360 nan 0.000 0.466 172 C N 1.513 120.646 119.300 -0.278 0.000 2.413 172 C HA -0.135 4.325 4.460 0.000 0.000 0.276 172 C C 2.562 177.016 174.990 -0.893 0.000 1.236 172 C CA 0.697 59.380 59.018 -0.559 0.000 1.735 172 C CB -1.170 26.396 27.740 -0.290 0.000 2.031 172 C HN 0.569 nan 8.230 nan 0.000 0.474 173 L N 1.135 121.864 121.223 -0.823 0.000 2.079 173 L HA -0.111 4.229 4.340 0.000 0.000 0.210 173 L C 2.313 178.748 176.870 -0.724 0.000 1.081 173 L CA 2.145 56.239 54.840 -1.244 0.000 0.752 173 L CB -0.956 40.392 42.059 -1.185 0.000 0.896 173 L HN 0.266 nan 8.230 nan 0.000 0.433 174 V N -0.962 118.615 119.914 -0.563 0.000 2.591 174 V HA -0.140 3.980 4.120 0.000 0.000 0.249 174 V C 2.646 178.601 176.094 -0.231 0.000 1.053 174 V CA 1.014 63.071 62.300 -0.405 0.000 1.068 174 V CB -0.001 31.459 31.823 -0.605 0.000 0.689 174 V HN 0.251 nan 8.190 nan 0.000 0.462 175 V N 0.131 119.910 119.914 -0.224 0.000 2.453 175 V HA -0.051 4.069 4.120 0.000 0.000 0.247 175 V C 1.033 177.256 176.094 0.214 0.000 1.048 175 V CA 1.538 63.846 62.300 0.014 0.000 1.049 175 V CB -0.514 31.387 31.823 0.130 0.000 0.672 175 V HN 0.735 nan 8.190 nan 0.000 0.457 176 F N -1.336 118.668 119.950 0.089 0.000 2.708 176 F HA 0.525 5.052 4.527 0.000 0.000 0.344 176 F C -1.898 174.088 175.800 0.309 0.000 1.447 176 F CA -2.563 55.540 58.000 0.173 0.000 1.140 176 F CB -0.025 39.081 39.000 0.177 0.000 1.657 176 F HN -0.083 nan 8.300 nan 0.000 0.598 177 P HA -0.153 nan 4.420 nan 0.000 0.220 177 P C 0.361 177.918 177.300 0.429 0.000 1.148 177 P CA 1.316 64.525 63.100 0.181 0.000 0.803 177 P CB 0.374 32.076 31.700 0.002 0.000 0.782 178 D N -0.061 120.542 120.400 0.338 0.000 2.371 178 D HA 0.153 4.793 4.640 0.000 0.000 0.234 178 D C 1.436 177.975 176.300 0.397 0.000 1.049 178 D CA 0.961 55.122 54.000 0.268 0.000 0.907 178 D CB -0.615 40.264 40.800 0.131 0.000 0.891 178 D HN 0.205 nan 8.370 nan 0.000 0.531 179 G N 0.152 109.285 108.800 0.555 0.000 2.806 179 G HA2 -0.220 3.740 3.960 0.000 0.000 0.236 179 G HA3 -0.220 3.740 3.960 0.000 0.000 0.236 179 G C -0.294 174.799 174.900 0.322 0.000 1.387 179 G CA -0.164 45.174 45.100 0.397 0.000 0.884 179 G HN 0.596 nan 8.290 nan 0.000 0.560 180 V N 0.477 120.389 119.914 -0.004 0.000 2.495 180 V HA 0.869 4.989 4.120 0.000 0.000 0.298 180 V C 0.834 176.572 176.094 -0.593 0.000 1.031 180 V CA 0.652 62.791 62.300 -0.270 0.000 0.871 180 V CB 1.427 33.059 31.823 -0.319 0.000 0.988 180 V HN 2.242 nan 8.190 nan 0.000 0.432 181 G N 6.336 114.621 108.800 -0.858 0.000 2.444 181 G HA2 0.591 4.551 3.960 0.000 0.000 0.268 181 G HA3 0.591 4.551 3.960 0.000 0.000 0.268 181 G C -0.698 173.941 174.900 -0.434 0.000 1.203 181 G CA -0.562 44.062 45.100 -0.794 0.000 0.835 181 G HN 0.705 nan 8.290 nan 0.000 0.543 182 I N 1.780 122.153 120.570 -0.328 0.000 2.436 182 I HA 0.370 4.540 4.170 0.000 0.000 0.289 182 I C 0.009 176.018 176.117 -0.180 0.000 1.010 182 I CA -0.649 60.486 61.300 -0.276 0.000 1.098 182 I CB 1.308 39.140 38.000 -0.279 0.000 1.266 182 I HN 0.248 nan 8.210 nan 0.000 0.434 183 L N 6.828 127.960 121.223 -0.153 0.000 2.358 183 L HA 0.580 4.920 4.340 0.000 0.000 0.268 183 L C -2.020 174.757 176.870 -0.154 0.000 1.032 183 L CA -1.665 53.086 54.840 -0.149 0.000 0.805 183 L CB 1.646 43.593 42.059 -0.188 0.000 1.253 183 L HN 0.356 nan 8.230 nan 0.000 0.452 184 P HA -0.034 nan 4.420 nan 0.000 0.276 184 P C -0.995 176.266 177.300 -0.065 0.000 1.252 184 P CA -0.597 62.469 63.100 -0.056 0.000 0.802 184 P CB 0.573 32.262 31.700 -0.018 0.000 1.035 185 W N 2.503 123.739 121.300 -0.107 0.000 2.209 185 W HA 0.215 4.875 4.660 -0.000 0.000 0.344 185 W C -0.534 175.909 176.519 -0.127 0.000 1.285 185 W CA 0.666 57.962 57.345 -0.082 0.000 1.267 185 W CB 0.170 29.712 29.460 0.136 0.000 1.167 185 W HN 0.204 nan 8.180 nan 0.000 0.574 186 M N 5.410 124.227 119.600 -1.304 0.000 2.470 186 M HA 0.160 4.640 4.480 0.000 0.000 0.285 186 M C -0.875 174.366 176.300 -1.765 0.000 1.213 186 M CA -1.161 53.418 55.300 -1.200 0.000 0.901 186 M CB 1.876 34.007 32.600 -0.782 0.000 1.718 186 M HN -0.009 nan 8.290 nan 0.000 0.469 187 V N 4.509 123.753 119.914 -1.117 0.000 2.557 187 V HA 0.091 4.211 4.120 0.000 0.000 0.301 187 V C -1.789 173.976 176.094 -0.550 0.000 1.026 187 V CA -0.499 61.408 62.300 -0.654 0.000 1.137 187 V CB -0.266 31.446 31.823 -0.186 0.000 0.917 187 V HN 0.610 nan 8.190 nan 0.000 0.484 188 P HA 0.236 nan 4.420 nan 0.000 0.276 188 P C 0.798 178.015 177.300 -0.138 0.000 1.261 188 P CA 0.561 63.497 63.100 -0.274 0.000 0.800 188 P CB 0.826 32.522 31.700 -0.007 0.000 1.066 189 G N -0.461 108.295 108.800 -0.073 0.000 2.200 189 G HA2 -0.227 3.733 3.960 0.000 0.000 0.267 189 G HA3 -0.227 3.733 3.960 0.000 0.000 0.267 189 G C 0.380 175.245 174.900 -0.058 0.000 0.993 189 G CA 0.925 46.015 45.100 -0.016 0.000 0.701 189 G HN 0.954 nan 8.290 nan 0.000 0.524 190 T N -3.620 110.860 114.554 -0.123 0.000 2.927 190 T HA 0.596 4.946 4.350 0.000 0.000 0.281 190 T C 0.768 175.402 174.700 -0.109 0.000 0.998 190 T CA 0.065 62.097 62.100 -0.112 0.000 1.019 190 T CB 1.937 70.719 68.868 -0.144 0.000 1.061 190 T HN -0.049 nan 8.240 nan 0.000 0.518 191 D N 0.377 120.729 120.400 -0.080 0.000 2.277 191 D HA 0.012 4.652 4.640 0.000 0.000 0.208 191 D C 2.231 178.475 176.300 -0.093 0.000 0.962 191 D CA 0.941 54.902 54.000 -0.065 0.000 0.865 191 D CB -0.068 40.710 40.800 -0.037 0.000 0.939 191 D HN 0.730 nan 8.370 nan 0.000 0.510 192 A N 1.301 124.052 122.820 -0.116 0.000 1.902 192 A HA -0.150 4.170 4.320 0.000 0.000 0.217 192 A C 2.192 179.660 177.584 -0.192 0.000 1.181 192 A CA 0.796 52.753 52.037 -0.135 0.000 0.623 192 A CB -0.529 18.388 19.000 -0.137 0.000 0.818 192 A HN 0.261 nan 8.150 nan 0.000 0.443 193 I N -0.971 119.440 120.570 -0.265 0.000 2.716 193 I HA 0.003 4.173 4.170 0.000 0.000 0.259 193 I C 2.189 178.128 176.117 -0.297 0.000 1.172 193 I CA 0.983 62.046 61.300 -0.395 0.000 1.478 193 I CB -0.186 37.428 38.000 -0.643 0.000 1.104 193 I HN 0.314 nan 8.210 nan 0.000 0.439 194 G N -0.053 108.636 108.800 -0.185 0.000 2.408 194 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 194 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 194 G C 1.476 176.318 174.900 -0.096 0.000 1.150 194 G CA 0.478 45.513 45.100 -0.109 0.000 0.776 194 G HN 0.377 nan 8.290 nan 0.000 0.542 195 Q N 0.080 119.825 119.800 -0.092 0.000 2.083 195 Q HA 0.230 4.570 4.340 0.000 0.000 0.198 195 Q C 2.925 178.875 176.000 -0.084 0.000 0.969 195 Q CA 1.246 57.008 55.803 -0.068 0.000 0.838 195 Q CB -0.239 28.465 28.738 -0.055 0.000 0.900 195 Q HN 0.430 nan 8.270 nan 0.000 0.436 196 A N 0.032 122.778 122.820 -0.123 0.000 1.883 196 A HA -0.224 4.096 4.320 0.000 0.000 0.217 196 A C 2.219 179.739 177.584 -0.107 0.000 1.186 196 A CA 2.034 53.996 52.037 -0.125 0.000 0.624 196 A CB -1.065 17.825 19.000 -0.183 0.000 0.822 196 A HN 0.366 nan 8.150 nan 0.000 0.444 197 T N 0.361 114.840 114.554 -0.126 0.000 2.684 197 T HA -0.060 4.290 4.350 0.000 0.000 0.267 197 T C 2.237 176.868 174.700 -0.115 0.000 1.036 197 T CA 1.790 63.814 62.100 -0.127 0.000 1.148 197 T CB -0.537 68.176 68.868 -0.259 0.000 0.863 197 T HN 0.620 nan 8.240 nan 0.000 0.436 198 A N 1.171 123.934 122.820 -0.094 0.000 1.902 198 A HA -0.184 4.136 4.320 0.000 0.000 0.217 198 A C 2.267 179.837 177.584 -0.022 0.000 1.181 198 A CA 2.053 54.063 52.037 -0.045 0.000 0.623 198 A CB -0.816 18.174 19.000 -0.016 0.000 0.818 198 A HN 0.469 nan 8.150 nan 0.000 0.443 199 Q N -0.300 119.483 119.800 -0.028 0.000 2.135 199 Q HA -0.189 4.151 4.340 0.000 0.000 0.204 199 Q C 1.776 177.780 176.000 0.008 0.000 0.981 199 Q CA 2.002 57.797 55.803 -0.013 0.000 0.856 199 Q CB -0.130 28.593 28.738 -0.025 0.000 0.902 199 Q HN 0.645 nan 8.270 nan 0.000 0.425 200 E N -0.840 119.366 120.200 0.009 0.000 2.170 200 E HA -0.049 4.301 4.350 0.000 0.000 0.191 200 E C 1.717 178.381 176.600 0.106 0.000 0.981 200 E CA 0.532 56.977 56.400 0.075 0.000 0.830 200 E CB -0.082 29.628 29.700 0.017 0.000 0.775 200 E HN 0.440 nan 8.360 nan 0.000 0.470 201 M N 0.819 120.438 119.600 0.031 0.000 2.435 201 M HA -0.130 4.350 4.480 0.000 0.000 0.262 201 M C 1.842 178.156 176.300 0.023 0.000 1.065 201 M CA 1.189 56.504 55.300 0.025 0.000 1.076 201 M CB -0.688 31.909 32.600 -0.006 0.000 1.403 201 M HN 0.135 nan 8.290 nan 0.000 0.454 202 Q N -0.031 119.778 119.800 0.015 0.000 2.167 202 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 202 Q C 1.492 177.464 176.000 -0.047 0.000 0.970 202 Q CA 1.197 56.997 55.803 -0.005 0.000 0.855 202 Q CB 0.113 28.849 28.738 -0.004 0.000 0.911 202 Q HN 0.550 nan 8.270 nan 0.000 0.438 203 K N -1.191 119.150 120.400 -0.098 0.000 2.391 203 K HA 0.144 4.464 4.320 0.000 0.000 0.197 203 K C -0.298 175.966 176.600 -0.560 0.000 1.087 203 K CA 0.190 56.279 56.287 -0.331 0.000 1.012 203 K CB 0.758 32.985 32.500 -0.454 0.000 0.925 203 K HN 0.154 nan 8.250 nan 0.000 0.547 204 H N -1.286 117.788 119.070 0.005 0.000 2.895 204 H HA 0.165 4.721 4.556 0.000 0.000 0.373 204 H C 0.152 175.474 175.328 -0.010 0.000 1.174 204 H CA -0.833 55.219 56.048 0.007 0.000 1.144 204 H CB 1.865 31.614 29.762 -0.023 0.000 1.793 204 H HN -0.068 nan 8.280 nan 0.000 0.551 205 S N 0.751 116.524 115.700 0.122 0.000 2.540 205 S HA 0.242 4.712 4.470 0.000 0.000 0.218 205 S C -0.094 174.493 174.600 -0.022 0.000 0.977 205 S CA -0.108 58.119 58.200 0.045 0.000 0.918 205 S CB 0.209 63.443 63.200 0.056 0.000 0.806 205 S HN 0.240 nan 8.310 nan 0.000 0.496 206 L N 1.866 123.063 121.223 -0.043 0.000 2.439 206 L HA 0.671 5.011 4.340 0.000 0.000 0.270 206 L C -1.318 175.430 176.870 -0.203 0.000 0.972 206 L CA -0.673 54.058 54.840 -0.181 0.000 0.836 206 L CB 2.057 43.914 42.059 -0.337 0.000 1.255 206 L HN 0.088 nan 8.230 nan 0.000 0.404 207 V N 5.427 125.209 119.914 -0.219 0.000 2.656 207 V HA 0.550 4.670 4.120 0.000 0.000 0.307 207 V C -0.304 175.607 176.094 -0.305 0.000 1.051 207 V CA -0.686 61.464 62.300 -0.250 0.000 0.893 207 V CB 2.161 33.872 31.823 -0.188 0.000 0.999 207 V HN 0.540 nan 8.190 nan 0.000 0.426 208 L N 3.135 124.169 121.223 -0.314 0.000 2.325 208 L HA 0.542 4.882 4.340 0.000 0.000 0.278 208 L C -1.248 175.582 176.870 -0.066 0.000 1.023 208 L CA -0.387 54.268 54.840 -0.308 0.000 0.811 208 L CB 1.919 43.670 42.059 -0.514 0.000 1.249 208 L HN 0.584 nan 8.230 nan 0.000 0.431 209 W N 3.351 124.480 121.300 -0.286 0.000 2.363 209 W HA 0.390 5.050 4.660 -0.000 0.000 0.314 209 W C -2.209 174.149 176.519 -0.269 0.000 0.994 209 W CA -3.199 53.970 57.345 -0.293 0.000 1.449 209 W CB 0.385 29.648 29.460 -0.328 0.000 1.248 209 W HN 0.153 nan 8.180 nan 0.000 0.409 210 P HA -0.151 nan 4.420 nan 0.000 0.263 210 P C -0.032 176.918 177.300 -0.585 0.000 1.162 210 P CA 0.952 63.605 63.100 -0.746 0.000 0.758 210 P CB 0.031 31.087 31.700 -1.073 0.000 0.773 211 F N -1.247 118.696 119.950 -0.012 0.000 3.100 211 F HA -0.304 4.223 4.527 0.000 0.000 0.284 211 F C 1.049 177.022 175.800 0.288 0.000 0.875 211 F CA 1.069 59.098 58.000 0.047 0.000 1.039 211 F CB -2.338 36.620 39.000 -0.068 0.000 1.111 211 F HN 0.630 nan 8.300 nan 0.000 0.575 212 H N -1.800 117.396 119.070 0.209 0.000 2.587 212 H HA 0.564 5.120 4.556 0.000 0.000 0.133 212 H C 1.247 176.635 175.328 0.100 0.000 1.140 212 H CA 0.289 56.440 56.048 0.172 0.000 1.119 212 H CB 1.095 31.037 29.762 0.300 0.000 0.844 212 H HN 0.214 nan 8.280 nan 0.000 0.265 213 G N 0.821 109.824 108.800 0.338 0.000 2.450 213 G HA2 0.375 4.335 3.960 0.000 0.000 0.273 213 G HA3 0.375 4.335 3.960 0.000 0.000 0.273 213 G C -1.944 172.922 174.900 -0.056 0.000 1.221 213 G CA 0.134 45.340 45.100 0.176 0.000 0.900 213 G HN 0.392 nan 8.290 nan 0.000 0.483 214 V N -0.647 119.169 119.914 -0.163 0.000 3.040 214 V HA 0.901 5.021 4.120 0.000 0.000 0.312 214 V C -1.727 174.186 176.094 -0.301 0.000 1.115 214 V CA -1.015 61.108 62.300 -0.295 0.000 0.998 214 V CB 2.010 33.619 31.823 -0.356 0.000 1.042 214 V HN 0.711 nan 8.190 nan 0.000 0.433 215 F N 2.515 122.144 119.950 -0.535 0.000 2.518 215 F HA 0.855 5.382 4.527 -0.000 0.000 0.323 215 F C 0.458 176.036 175.800 -0.369 0.000 1.129 215 F CA -0.007 57.688 58.000 -0.508 0.000 0.920 215 F CB 2.271 40.859 39.000 -0.686 0.000 1.160 215 F HN 0.694 nan 8.300 nan 0.000 0.440 216 G N 1.428 110.074 108.800 -0.257 0.000 2.563 216 G HA2 0.544 4.504 3.960 0.000 0.000 0.302 216 G HA3 0.544 4.504 3.960 0.000 0.000 0.302 216 G C -1.751 173.074 174.900 -0.126 0.000 1.301 216 G CA -0.753 44.243 45.100 -0.174 0.000 0.965 216 G HN 0.607 nan 8.290 nan 0.000 0.480 217 S N -0.764 114.894 115.700 -0.070 0.000 2.542 217 S HA 0.927 5.397 4.470 0.000 0.000 0.293 217 S C 0.023 174.628 174.600 0.008 0.000 1.089 217 S CA 0.134 58.309 58.200 -0.042 0.000 0.961 217 S CB 1.695 64.873 63.200 -0.037 0.000 1.062 217 S HN 1.721 nan 8.310 nan 0.000 0.483 218 G N 2.270 111.094 108.800 0.040 0.000 2.559 218 G HA2 0.520 4.480 3.960 0.000 0.000 0.291 218 G HA3 0.520 4.480 3.960 0.000 0.000 0.291 218 G C -2.834 172.120 174.900 0.090 0.000 1.424 218 G CA -0.880 44.261 45.100 0.068 0.000 0.786 218 G HN 0.411 nan 8.290 nan 0.000 0.485 219 P HA 0.072 nan 4.420 nan 0.000 0.220 219 P C 0.828 178.196 177.300 0.113 0.000 1.152 219 P CA 1.303 64.459 63.100 0.093 0.000 0.812 219 P CB 0.328 32.070 31.700 0.070 0.000 0.792 220 T N -4.447 110.178 114.554 0.119 0.000 2.887 220 T HA 0.369 4.719 4.350 0.000 0.000 0.292 220 T C 0.827 175.626 174.700 0.166 0.000 1.087 220 T CA -0.834 61.352 62.100 0.144 0.000 1.009 220 T CB 0.952 69.883 68.868 0.105 0.000 1.203 220 T HN -0.311 nan 8.240 nan 0.000 0.518 221 L N 0.930 122.270 121.223 0.194 0.000 1.989 221 L HA -0.009 4.331 4.340 0.000 0.000 0.211 221 L C 2.198 179.182 176.870 0.190 0.000 1.071 221 L CA 1.939 56.893 54.840 0.190 0.000 0.749 221 L CB -1.312 40.854 42.059 0.178 0.000 0.890 221 L HN 0.772 nan 8.230 nan 0.000 0.431 222 D N -0.809 119.682 120.400 0.151 0.000 2.144 222 D HA -0.162 4.478 4.640 0.000 0.000 0.199 222 D C 2.218 178.633 176.300 0.190 0.000 0.984 222 D CA 0.895 54.987 54.000 0.154 0.000 0.834 222 D CB 0.114 40.970 40.800 0.094 0.000 0.955 222 D HN 0.425 nan 8.370 nan 0.000 0.465 223 E N -0.382 119.908 120.200 0.150 0.000 2.106 223 E HA -0.092 4.258 4.350 0.000 0.000 0.192 223 E C 1.861 178.547 176.600 0.144 0.000 0.984 223 E CA 1.033 57.514 56.400 0.135 0.000 0.806 223 E CB 0.160 29.923 29.700 0.104 0.000 0.750 223 E HN 0.216 nan 8.360 nan 0.000 0.458 224 T N 0.764 115.410 114.554 0.153 0.000 2.737 224 T HA -0.145 4.205 4.350 0.000 0.000 0.265 224 T C 1.510 176.298 174.700 0.147 0.000 1.038 224 T CA 0.881 63.053 62.100 0.120 0.000 1.144 224 T CB -0.447 68.487 68.868 0.110 0.000 0.866 224 T HN 0.154 nan 8.240 nan 0.000 0.434 225 F N 2.091 122.098 119.950 0.094 0.000 2.091 225 F HA -0.071 4.456 4.527 -0.000 0.000 0.299 225 F C 2.448 178.342 175.800 0.157 0.000 1.103 225 F CA 1.540 59.629 58.000 0.148 0.000 1.228 225 F CB -0.734 38.358 39.000 0.154 0.000 0.984 225 F HN 0.205 nan 8.300 nan 0.000 0.477 226 G N 0.045 109.039 108.800 0.323 0.000 2.432 226 G HA2 -0.259 3.701 3.960 0.000 0.000 0.219 226 G HA3 -0.259 3.701 3.960 0.000 0.000 0.219 226 G C 1.536 176.500 174.900 0.108 0.000 1.135 226 G CA 0.876 46.109 45.100 0.222 0.000 0.767 226 G HN 0.426 nan 8.290 nan 0.000 0.550 227 L N 0.843 122.109 121.223 0.072 0.000 1.976 227 L HA 0.027 4.367 4.340 0.000 0.000 0.209 227 L C 2.672 179.482 176.870 -0.100 0.000 1.071 227 L CA 1.552 56.408 54.840 0.027 0.000 0.746 227 L CB -0.592 41.467 42.059 -0.001 0.000 0.890 227 L HN 0.256 nan 8.230 nan 0.000 0.432 228 I N -0.303 120.144 120.570 -0.204 0.000 2.179 228 I HA -0.274 3.896 4.170 0.000 0.000 0.242 228 I C 2.229 178.122 176.117 -0.374 0.000 1.088 228 I CA 1.636 62.705 61.300 -0.386 0.000 1.357 228 I CB -0.545 37.138 38.000 -0.529 0.000 1.051 228 I HN 0.359 nan 8.210 nan 0.000 0.409 229 D N 0.499 120.765 120.400 -0.222 0.000 2.149 229 D HA -0.165 4.475 4.640 0.000 0.000 0.198 229 D C 2.083 178.419 176.300 0.060 0.000 0.990 229 D CA 1.523 55.545 54.000 0.037 0.000 0.839 229 D CB 0.062 40.969 40.800 0.179 0.000 0.948 229 D HN 0.204 nan 8.370 nan 0.000 0.460 230 T N -0.493 114.102 114.554 0.068 0.000 2.737 230 T HA -0.038 4.312 4.350 0.000 0.000 0.265 230 T C 1.948 176.750 174.700 0.169 0.000 1.038 230 T CA 1.490 63.681 62.100 0.153 0.000 1.144 230 T CB -0.509 68.505 68.868 0.244 0.000 0.866 230 T HN 0.231 nan 8.240 nan 0.000 0.434 231 A N 1.652 124.513 122.820 0.069 0.000 1.883 231 A HA -0.162 4.158 4.320 0.000 0.000 0.217 231 A C 2.198 179.768 177.584 -0.024 0.000 1.186 231 A CA 2.121 54.150 52.037 -0.013 0.000 0.624 231 A CB -0.676 18.097 19.000 -0.378 0.000 0.822 231 A HN 0.486 nan 8.150 nan 0.000 0.444 232 E N 0.048 120.171 120.200 -0.129 0.000 2.204 232 E HA -0.196 4.154 4.350 0.000 0.000 0.195 232 E C 1.877 178.490 176.600 0.021 0.000 0.990 232 E CA 1.726 58.054 56.400 -0.120 0.000 0.821 232 E CB -0.138 29.372 29.700 -0.316 0.000 0.750 232 E HN 0.454 nan 8.360 nan 0.000 0.477 233 K N -0.017 120.423 120.400 0.066 0.000 2.062 233 K HA 0.013 4.333 4.320 0.000 0.000 0.205 233 K C 2.197 178.835 176.600 0.062 0.000 1.051 233 K CA 1.595 57.933 56.287 0.085 0.000 0.941 233 K CB -0.938 31.621 32.500 0.098 0.000 0.719 233 K HN 0.091 nan 8.250 nan 0.000 0.440 234 S N -0.308 115.441 115.700 0.081 0.000 2.356 234 S HA -0.103 4.367 4.470 0.000 0.000 0.223 234 S C 1.976 176.592 174.600 0.026 0.000 1.032 234 S CA 1.432 59.676 58.200 0.073 0.000 1.005 234 S CB -0.615 62.676 63.200 0.151 0.000 0.867 234 S HN 0.449 nan 8.310 nan 0.000 0.449 235 A N 1.022 123.866 122.820 0.039 0.000 1.908 235 A HA -0.202 4.118 4.320 0.000 0.000 0.218 235 A C 2.181 179.757 177.584 -0.014 0.000 1.181 235 A CA 1.978 54.026 52.037 0.019 0.000 0.627 235 A CB -1.036 17.993 19.000 0.048 0.000 0.818 235 A HN 0.773 nan 8.150 nan 0.000 0.445 236 Q N -0.271 119.534 119.800 0.009 0.000 2.124 236 Q HA -0.122 4.218 4.340 0.000 0.000 0.202 236 Q C 1.869 177.851 176.000 -0.031 0.000 0.977 236 Q CA 1.898 57.705 55.803 0.007 0.000 0.850 236 Q CB -0.215 28.547 28.738 0.040 0.000 0.901 236 Q HN 0.403 nan 8.270 nan 0.000 0.429 237 V N 1.076 120.966 119.914 -0.040 0.000 2.307 237 V HA -0.273 3.847 4.120 0.000 0.000 0.245 237 V C 2.397 178.396 176.094 -0.159 0.000 1.045 237 V CA 1.548 63.807 62.300 -0.068 0.000 1.024 237 V CB -0.556 31.240 31.823 -0.045 0.000 0.651 237 V HN 0.407 nan 8.190 nan 0.000 0.449 238 L N -0.335 120.746 121.223 -0.236 0.000 2.013 238 L HA -0.201 4.139 4.340 0.000 0.000 0.212 238 L C 2.518 178.999 176.870 -0.648 0.000 1.073 238 L CA 1.378 55.886 54.840 -0.554 0.000 0.753 238 L CB -0.735 40.999 42.059 -0.542 0.000 0.890 238 L HN 0.208 nan 8.230 nan 0.000 0.432 239 V N -0.087 119.655 119.914 -0.286 0.000 2.332 239 V HA -0.326 3.794 4.120 0.000 0.000 0.248 239 V C 2.507 178.558 176.094 -0.071 0.000 1.055 239 V CA 1.865 64.102 62.300 -0.105 0.000 1.038 239 V CB -0.540 31.277 31.823 -0.010 0.000 0.651 239 V HN 0.440 nan 8.190 nan 0.000 0.450 240 K N -0.373 119.977 120.400 -0.083 0.000 2.002 240 K HA -0.139 4.181 4.320 0.000 0.000 0.209 240 K C 2.086 178.660 176.600 -0.044 0.000 1.048 240 K CA 1.574 57.835 56.287 -0.043 0.000 0.930 240 K CB -0.549 31.928 32.500 -0.038 0.000 0.714 240 K HN 0.319 nan 8.250 nan 0.000 0.438 241 V N 1.051 120.900 119.914 -0.108 0.000 2.282 241 V HA -0.304 3.816 4.120 0.000 0.000 0.249 241 V C 2.088 178.208 176.094 0.044 0.000 1.057 241 V CA 1.846 64.102 62.300 -0.074 0.000 1.032 241 V CB -0.744 30.984 31.823 -0.159 0.000 0.645 241 V HN 0.336 nan 8.190 nan 0.000 0.447 242 Y N 0.079 120.377 120.300 -0.003 0.000 2.274 242 Y HA -0.199 4.351 4.550 -0.000 0.000 0.290 242 Y C 2.777 178.676 175.900 -0.002 0.000 1.145 242 Y CA 0.820 58.916 58.100 -0.006 0.000 1.203 242 Y CB -0.226 38.227 38.460 -0.011 0.000 0.984 242 Y HN 0.228 nan 8.280 nan 0.000 0.533 243 S N -0.027 115.759 115.700 0.143 0.000 2.481 243 S HA -0.097 4.373 4.470 0.000 0.000 0.231 243 S C 1.467 176.101 174.600 0.058 0.000 0.996 243 S CA 0.928 59.177 58.200 0.082 0.000 0.942 243 S CB -0.182 63.048 63.200 0.051 0.000 0.768 243 S HN 0.432 nan 8.310 nan 0.000 0.520 244 M N 0.291 119.926 119.600 0.058 0.000 2.453 244 M HA 0.248 4.728 4.480 0.000 0.000 0.239 244 M C 1.273 177.602 176.300 0.048 0.000 1.151 244 M CA 0.225 55.550 55.300 0.041 0.000 0.989 244 M CB 0.540 33.157 32.600 0.029 0.000 1.548 244 M HN 0.408 nan 8.290 nan 0.000 0.479 245 G N 0.460 109.300 108.800 0.067 0.000 2.163 245 G HA2 -0.005 3.955 3.960 0.000 0.000 0.213 245 G HA3 -0.005 3.955 3.960 0.000 0.000 0.213 245 G C 0.353 175.298 174.900 0.074 0.000 0.991 245 G CA -0.226 44.908 45.100 0.057 0.000 0.653 245 G HN 0.913 nan 8.290 nan 0.000 0.518 246 G N -0.988 107.892 108.800 0.133 0.000 2.661 246 G HA2 0.205 4.165 3.960 0.000 0.000 0.685 246 G HA3 0.205 4.165 3.960 0.000 0.000 0.685 246 G C -0.027 174.945 174.900 0.120 0.000 1.298 246 G CA -0.134 45.067 45.100 0.168 0.000 0.855 246 G HN 1.039 nan 8.290 nan 0.000 0.560 247 M N 0.804 120.480 119.600 0.126 0.000 2.219 247 M HA 0.236 4.716 4.480 0.000 0.000 0.353 247 M C 1.580 177.911 176.300 0.052 0.000 1.304 247 M CA 0.055 55.403 55.300 0.079 0.000 1.115 247 M CB 1.360 34.011 32.600 0.085 0.000 1.664 247 M HN 0.684 nan 8.290 nan 0.000 0.459 248 K N 1.680 122.103 120.400 0.038 0.000 2.078 248 K HA 0.002 4.322 4.320 0.000 0.000 0.203 248 K C 0.588 177.204 176.600 0.027 0.000 1.043 248 K CA 0.963 57.267 56.287 0.028 0.000 0.960 248 K CB 0.576 33.090 32.500 0.023 0.000 0.761 248 K HN 0.736 nan 8.250 nan 0.000 0.448 249 Q N -0.696 119.120 119.800 0.026 0.000 2.668 249 Q HA 0.398 4.738 4.340 0.000 0.000 0.298 249 Q C -0.571 175.446 176.000 0.028 0.000 1.071 249 Q CA -0.701 55.117 55.803 0.025 0.000 0.789 249 Q CB 2.019 30.769 28.738 0.020 0.000 1.497 249 Q HN 0.043 nan 8.270 nan 0.000 0.460 250 T N -1.437 113.134 114.554 0.028 0.000 2.661 250 T HA 0.454 4.804 4.350 0.000 0.000 0.303 250 T C -1.204 173.515 174.700 0.031 0.000 1.658 250 T CA -0.725 61.394 62.100 0.032 0.000 0.974 250 T CB 0.745 69.639 68.868 0.043 0.000 1.857 250 T HN 0.523 nan 8.240 nan 0.000 0.475 251 I N 3.420 124.012 120.570 0.035 0.000 2.471 251 I HA 0.286 4.456 4.170 0.000 0.000 0.286 251 I C 1.245 177.387 176.117 0.042 0.000 1.079 251 I CA -0.376 60.943 61.300 0.032 0.000 1.398 251 I CB 1.175 39.193 38.000 0.030 0.000 1.403 251 I HN 0.703 nan 8.210 nan 0.000 0.530 252 S N 6.531 122.251 115.700 0.033 0.000 2.624 252 S HA 0.215 4.685 4.470 0.000 0.000 0.263 252 S C 1.169 175.796 174.600 0.045 0.000 1.287 252 S CA -0.586 57.636 58.200 0.037 0.000 0.990 252 S CB 1.520 64.736 63.200 0.027 0.000 0.950 252 S HN 0.763 nan 8.310 nan 0.000 0.561 253 R N 0.576 121.107 120.500 0.051 0.000 2.073 253 R HA -0.143 4.197 4.340 0.000 0.000 0.234 253 R C 2.173 178.497 176.300 0.039 0.000 1.134 253 R CA 1.895 58.032 56.100 0.061 0.000 0.952 253 R CB -0.658 29.679 30.300 0.061 0.000 0.850 253 R HN 0.930 nan 8.270 nan 0.000 0.433 254 E N 0.284 120.501 120.200 0.029 0.000 2.070 254 E HA -0.235 4.115 4.350 0.000 0.000 0.197 254 E C 1.865 178.470 176.600 0.008 0.000 1.004 254 E CA 1.827 58.237 56.400 0.018 0.000 0.805 254 E CB 0.040 29.749 29.700 0.016 0.000 0.744 254 E HN 0.463 nan 8.360 nan 0.000 0.451 255 E N 0.123 120.328 120.200 0.009 0.000 2.077 255 E HA -0.192 4.158 4.350 0.000 0.000 0.193 255 E C 2.241 178.830 176.600 -0.019 0.000 0.989 255 E CA 0.860 57.260 56.400 -0.000 0.000 0.800 255 E CB -0.030 29.673 29.700 0.005 0.000 0.746 255 E HN 0.291 nan 8.360 nan 0.000 0.452 256 L N 0.555 121.765 121.223 -0.022 0.000 2.046 256 L HA -0.195 4.145 4.340 0.000 0.000 0.208 256 L C 2.430 179.238 176.870 -0.102 0.000 1.077 256 L CA 0.943 55.734 54.840 -0.081 0.000 0.747 256 L CB -0.340 41.696 42.059 -0.037 0.000 0.896 256 L HN 0.183 nan 8.230 nan 0.000 0.432 257 I N -0.138 120.405 120.570 -0.046 0.000 2.226 257 I HA -0.282 3.888 4.170 0.000 0.000 0.245 257 I C 2.783 178.880 176.117 -0.033 0.000 1.100 257 I CA 1.142 62.419 61.300 -0.038 0.000 1.374 257 I CB -0.412 37.585 38.000 -0.006 0.000 1.057 257 I HN 0.205 nan 8.210 nan 0.000 0.413 258 A N 0.567 123.376 122.820 -0.020 0.000 1.933 258 A HA -0.214 4.106 4.320 0.000 0.000 0.218 258 A C 2.237 179.824 177.584 0.005 0.000 1.175 258 A CA 1.481 53.513 52.037 -0.007 0.000 0.628 258 A CB -0.696 18.302 19.000 -0.002 0.000 0.814 258 A HN 0.390 nan 8.150 nan 0.000 0.444 259 L N 0.031 121.248 121.223 -0.010 0.000 2.027 259 L HA 0.030 4.370 4.340 0.000 0.000 0.206 259 L C 2.404 179.302 176.870 0.046 0.000 1.074 259 L CA 2.309 57.163 54.840 0.024 0.000 0.745 259 L CB -1.095 40.914 42.059 -0.084 0.000 0.898 259 L HN 0.285 nan 8.230 nan 0.000 0.433 260 G N -0.680 108.081 108.800 -0.066 0.000 2.442 260 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 260 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 260 G C 1.674 176.580 174.900 0.010 0.000 1.141 260 G CA 0.975 46.034 45.100 -0.069 0.000 0.763 260 G HN 0.421 nan 8.290 nan 0.000 0.554 261 K N -0.018 120.384 120.400 0.004 0.000 2.001 261 K HA -0.062 4.258 4.320 0.000 0.000 0.208 261 K C 2.540 179.134 176.600 -0.009 0.000 1.048 261 K CA 1.174 57.460 56.287 -0.002 0.000 0.932 261 K CB -0.172 32.321 32.500 -0.012 0.000 0.715 261 K HN 0.158 nan 8.250 nan 0.000 0.437 262 R N 0.803 121.297 120.500 -0.011 0.000 2.170 262 R HA -0.141 4.199 4.340 0.000 0.000 0.242 262 R C 1.024 177.134 176.300 -0.317 0.000 1.145 262 R CA 1.566 57.585 56.100 -0.135 0.000 0.984 262 R CB -0.324 29.905 30.300 -0.119 0.000 0.869 262 R HN 0.128 nan 8.270 nan 0.000 0.455 263 F N -0.423 119.490 119.950 -0.062 0.000 2.639 263 F HA 0.390 4.917 4.527 0.000 0.000 0.302 263 F C 1.156 176.926 175.800 -0.050 0.000 1.097 263 F CA 0.139 58.104 58.000 -0.058 0.000 1.294 263 F CB 0.653 39.608 39.000 -0.075 0.000 1.027 263 F HN 0.211 nan 8.300 nan 0.000 0.550 264 G N 1.906 110.736 108.800 0.049 0.000 2.372 264 G HA2 -0.168 3.792 3.960 0.000 0.000 0.297 264 G HA3 -0.168 3.792 3.960 0.000 0.000 0.297 264 G C -0.558 174.367 174.900 0.042 0.000 1.005 264 G CA 0.407 45.523 45.100 0.026 0.000 1.173 264 G HN 0.291 nan 8.290 nan 0.000 0.511 265 V N -0.082 119.853 119.914 0.035 0.000 2.925 265 V HA 0.844 4.964 4.120 0.000 0.000 0.311 265 V C 0.234 176.321 176.094 -0.012 0.000 1.104 265 V CA 0.060 62.367 62.300 0.012 0.000 0.954 265 V CB 2.525 34.346 31.823 -0.004 0.000 1.022 265 V HN 0.862 nan 8.190 nan 0.000 0.427 266 T N 6.662 121.215 114.554 -0.002 0.000 2.853 266 T HA 0.562 4.912 4.350 0.000 0.000 0.317 266 T C -2.587 172.123 174.700 0.018 0.000 1.059 266 T CA -1.546 60.557 62.100 0.004 0.000 0.954 266 T CB 0.920 69.800 68.868 0.020 0.000 0.994 266 T HN 0.492 nan 8.240 nan 0.000 0.479 267 P HA 0.150 nan 4.420 nan 0.000 0.266 267 P C -0.162 177.278 177.300 0.233 0.000 1.195 267 P CA -0.699 62.420 63.100 0.033 0.000 0.768 267 P CB 0.341 31.938 31.700 -0.171 0.000 0.838 268 L N 2.963 124.455 121.223 0.448 0.000 2.628 268 L HA 0.025 4.365 4.340 0.000 0.000 0.274 268 L C 1.439 178.476 176.870 0.278 0.000 1.209 268 L CA 0.505 55.538 54.840 0.322 0.000 0.930 268 L CB -0.290 41.954 42.059 0.308 0.000 1.183 268 L HN 0.558 nan 8.230 nan 0.000 0.492 269 A N 3.320 126.238 122.820 0.163 0.000 1.892 269 A HA -0.230 4.090 4.320 0.000 0.000 0.218 269 A C 2.231 179.883 177.584 0.113 0.000 1.188 269 A CA 2.157 54.270 52.037 0.125 0.000 0.631 269 A CB -1.049 18.000 19.000 0.081 0.000 0.822 269 A HN 1.004 nan 8.150 nan 0.000 0.447 270 S N 0.091 115.845 115.700 0.090 0.000 2.400 270 S HA 0.013 4.483 4.470 0.000 0.000 0.232 270 S C 2.002 176.635 174.600 0.055 0.000 1.025 270 S CA 1.420 59.658 58.200 0.063 0.000 0.993 270 S CB -0.638 62.591 63.200 0.048 0.000 0.808 270 S HN 0.953 nan 8.310 nan 0.000 0.478 271 A N 1.634 124.489 122.820 0.058 0.000 1.929 271 A HA 0.309 4.629 4.320 0.000 0.000 0.216 271 A C 2.258 179.934 177.584 0.153 0.000 1.176 271 A CA 0.928 52.963 52.037 -0.004 0.000 0.628 271 A CB -0.637 18.176 19.000 -0.311 0.000 0.816 271 A HN 0.531 nan 8.150 nan 0.000 0.444 272 L N -0.897 120.474 121.223 0.246 0.000 2.313 272 L HA -0.088 4.252 4.340 0.000 0.000 0.214 272 L C 2.967 179.914 176.870 0.127 0.000 1.119 272 L CA 0.679 55.653 54.840 0.224 0.000 0.809 272 L CB -0.451 41.726 42.059 0.196 0.000 0.933 272 L HN 0.459 nan 8.230 nan 0.000 0.449 273 A N 0.446 123.324 122.820 0.097 0.000 1.902 273 A HA -0.079 4.241 4.320 0.000 0.000 0.217 273 A C 1.462 179.080 177.584 0.057 0.000 1.181 273 A CA 0.727 52.803 52.037 0.065 0.000 0.623 273 A CB -0.526 18.505 19.000 0.052 0.000 0.818 273 A HN 0.246 nan 8.150 nan 0.000 0.443 274 L N 0.000 121.257 121.223 0.057 0.000 2.949 274 L HA 0.000 4.340 4.340 0.000 0.000 0.249 274 L CA 0.000 54.867 54.840 0.045 0.000 0.813 274 L CB 0.000 42.080 42.059 0.035 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502