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 1mec_1_2 DATA FIRST_RESID 1 DATA SEQUENCE DQNTEEMENL SDRVSQDTAG NTVTNTQSTV GRLVGYGTVH DGEHPASCAD DATA SEQUENCE TASEKILAVE RYYTFKVNDW TSTQKPFEYI RIPLPHVLSG EDGGVFGATL DATA SEQUENCE RRHYLVKTGW RVQVQCNASQ FHAGSLLVFM APEYPTLDVF AMDNRWSKDN DATA SEQUENCE LPNGTRTQTN RKGPFAMDHQ NFWQWTLYPH QFLNLRTNTT VDLEVPYVNI DATA SEQUENCE APTSSWTQHA SWTLVIAVVA PLTYSTGAST SLDITASIQP VRPVFNGLRH DATA SEQUENCE EVLSRQ 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.309 176.300 0.015 0.000 2.045 1 D CA 0.000 54.008 54.000 0.013 0.000 0.868 1 D CB 0.000 40.809 40.800 0.015 0.000 0.688 2 Q N 0.134 119.941 119.800 0.013 0.000 2.462 2 Q HA 0.475 4.815 4.340 0.000 0.000 0.285 2 Q C -1.689 174.317 176.000 0.010 0.000 1.035 2 Q CA -0.631 55.180 55.803 0.013 0.000 0.799 2 Q CB 1.360 30.106 28.738 0.013 0.000 1.452 2 Q HN 0.027 nan 8.270 nan 0.000 0.404 3 N N 1.003 119.709 118.700 0.010 0.000 2.976 3 N HA 0.307 5.047 4.740 0.000 0.000 0.255 3 N C -1.747 173.766 175.510 0.005 0.000 1.312 3 N CA -0.165 52.889 53.050 0.007 0.000 0.897 3 N CB 1.489 39.980 38.487 0.007 0.000 1.184 3 N HN 0.690 nan 8.380 nan 0.000 0.497 4 T N -0.843 113.713 114.554 0.004 0.000 3.665 4 T HA -0.063 4.287 4.350 0.000 0.000 0.399 4 T C -0.824 173.877 174.700 0.002 0.000 0.763 4 T CA 0.122 62.223 62.100 0.003 0.000 2.123 4 T CB -2.329 66.541 68.868 0.003 0.000 1.749 4 T HN 0.814 nan 8.240 nan 0.000 0.796 5 E N -1.399 118.801 120.200 0.001 0.000 3.086 5 E HA 0.551 4.901 4.350 0.000 0.000 0.339 5 E C -0.912 175.688 176.600 -0.001 0.000 1.235 5 E CA -0.920 55.480 56.400 0.000 0.000 1.377 5 E CB 0.108 29.809 29.700 0.001 0.000 1.071 5 E HN 0.509 nan 8.360 nan 0.000 0.405 6 E N 0.215 120.414 120.200 -0.002 0.000 2.357 6 E HA 0.630 4.980 4.350 0.000 0.000 0.264 6 E C -0.111 176.490 176.600 0.001 0.000 1.164 6 E CA -0.460 55.938 56.400 -0.002 0.000 0.893 6 E CB 1.211 30.908 29.700 -0.006 0.000 1.619 6 E HN 0.736 nan 8.360 nan 0.000 0.464 7 M N -0.573 119.028 119.600 0.002 0.000 3.104 7 M HA -0.095 4.385 4.480 0.000 0.000 0.235 7 M C -1.440 174.868 176.300 0.014 0.000 0.521 7 M CA 1.519 56.824 55.300 0.010 0.000 0.901 7 M CB -0.339 32.273 32.600 0.021 0.000 3.197 7 M HN 0.446 nan 8.290 nan 0.000 0.309 8 E N 0.595 120.800 120.200 0.008 0.000 2.227 8 E HA 0.474 4.824 4.350 0.000 0.000 0.268 8 E C -0.866 175.735 176.600 0.002 0.000 0.907 8 E CA -0.829 55.574 56.400 0.006 0.000 0.786 8 E CB 0.993 30.696 29.700 0.005 0.000 1.191 8 E HN 0.258 nan 8.360 nan 0.000 0.411 9 N N 2.480 121.180 118.700 0.000 0.000 2.598 9 N HA -0.017 4.723 4.740 0.000 0.000 0.300 9 N C -0.548 174.961 175.510 -0.002 0.000 1.224 9 N CA 0.168 53.217 53.050 -0.001 0.000 1.125 9 N CB -0.178 38.306 38.487 -0.004 0.000 1.468 9 N HN 0.242 nan 8.380 nan 0.000 0.504 10 L N 0.182 121.404 121.223 -0.000 0.000 2.642 10 L HA 0.351 4.691 4.340 0.000 0.000 0.229 10 L C 1.684 178.553 176.870 -0.001 0.000 1.179 10 L CA 0.257 55.096 54.840 -0.001 0.000 0.834 10 L CB -0.012 42.047 42.059 0.000 0.000 1.515 10 L HN 0.442 nan 8.230 nan 0.000 0.512 11 S N 0.147 115.847 115.700 -0.001 0.000 2.068 11 S HA -0.301 4.169 4.470 0.000 0.000 0.498 11 S C 0.470 175.070 174.600 -0.001 0.000 0.963 11 S CA 2.365 60.564 58.200 -0.001 0.000 3.049 11 S CB -0.771 62.429 63.200 0.000 0.000 2.163 11 S HN 0.786 nan 8.310 nan 0.000 0.541 12 D N 1.397 121.798 120.400 0.001 0.000 2.881 12 D HA 0.342 4.982 4.640 0.000 0.000 0.240 12 D C 1.114 177.415 176.300 0.002 0.000 1.249 12 D CA 0.168 54.169 54.000 0.001 0.000 0.839 12 D CB 0.167 40.968 40.800 0.003 0.000 1.042 12 D HN 0.381 nan 8.370 nan 0.000 0.475 13 R N -1.581 118.920 120.500 0.001 0.000 1.701 13 R HA 0.013 4.353 4.340 0.000 0.000 0.046 13 R C -0.191 176.106 176.300 -0.004 0.000 0.798 13 R CA -0.017 56.084 56.100 0.000 0.000 3.096 13 R CB 0.662 30.963 30.300 0.002 0.000 0.928 13 R HN -0.066 nan 8.270 nan 0.000 0.548 14 V N 2.321 122.231 119.914 -0.006 0.000 2.405 14 V HA 0.330 4.450 4.120 0.000 0.000 0.264 14 V C 0.047 176.135 176.094 -0.011 0.000 1.048 14 V CA 0.201 62.495 62.300 -0.010 0.000 0.966 14 V CB 1.198 33.016 31.823 -0.009 0.000 1.015 14 V HN 0.189 nan 8.190 nan 0.000 0.477 15 S N 4.761 120.452 115.700 -0.016 0.000 2.548 15 S HA 0.733 5.203 4.470 0.000 0.000 0.286 15 S C -0.873 173.715 174.600 -0.021 0.000 1.098 15 S CA -0.721 57.470 58.200 -0.015 0.000 0.930 15 S CB 1.959 65.151 63.200 -0.013 0.000 1.070 15 S HN 0.889 nan 8.310 nan 0.000 0.480 16 Q N 1.877 121.669 119.800 -0.014 0.000 2.423 16 Q HA 0.704 5.045 4.340 0.000 0.000 0.278 16 Q C -2.071 173.931 176.000 0.004 0.000 1.097 16 Q CA -0.760 55.033 55.803 -0.016 0.000 0.809 16 Q CB 2.041 30.771 28.738 -0.014 0.000 1.391 16 Q HN 0.472 nan 8.270 nan 0.000 0.428 17 D N 1.200 121.611 120.400 0.019 0.000 2.479 17 D HA 0.296 4.936 4.640 0.000 0.000 0.246 17 D C -1.437 174.939 176.300 0.127 0.000 1.336 17 D CA -0.147 53.904 54.000 0.084 0.000 0.967 17 D CB 1.951 42.841 40.800 0.150 0.000 1.275 17 D HN 0.556 nan 8.370 nan 0.000 0.577 18 T N 2.388 116.986 114.554 0.074 0.000 2.780 18 T HA 0.574 4.924 4.350 0.000 0.000 0.294 18 T C 0.938 175.659 174.700 0.036 0.000 0.949 18 T CA -0.249 61.884 62.100 0.056 0.000 1.074 18 T CB 1.705 70.582 68.868 0.016 0.000 0.910 18 T HN 0.427 nan 8.240 nan 0.000 0.501 19 A N 2.934 125.771 122.820 0.028 0.000 1.944 19 A HA 0.685 5.005 4.320 0.000 0.000 0.209 19 A C 1.641 179.177 177.584 -0.080 0.000 1.328 19 A CA 0.853 52.835 52.037 -0.093 0.000 0.693 19 A CB -0.361 18.497 19.000 -0.237 0.000 0.994 19 A HN 0.865 nan 8.150 nan 0.000 0.485 20 G N -0.327 108.440 108.800 -0.056 0.000 2.683 20 G HA2 0.216 4.176 3.960 0.000 0.000 0.149 20 G HA3 0.216 4.176 3.960 0.000 0.000 0.149 20 G C 0.434 175.316 174.900 -0.031 0.000 1.467 20 G CA 0.801 45.872 45.100 -0.049 0.000 0.806 20 G HN 0.613 nan 8.290 nan 0.000 0.709 21 N N 0.064 118.743 118.700 -0.035 0.000 2.200 21 N HA 0.284 5.024 4.740 0.000 0.000 0.224 21 N C -0.388 175.108 175.510 -0.024 0.000 1.179 21 N CA 0.115 53.149 53.050 -0.025 0.000 0.877 21 N CB 1.087 39.559 38.487 -0.025 0.000 1.072 21 N HN 0.162 nan 8.380 nan 0.000 0.519 22 T N 0.313 114.856 114.554 -0.018 0.000 2.807 22 T HA 0.577 4.927 4.350 0.000 0.000 0.279 22 T C -1.442 173.294 174.700 0.060 0.000 0.993 22 T CA -0.599 61.508 62.100 0.012 0.000 0.970 22 T CB 1.879 70.751 68.868 0.006 0.000 0.950 22 T HN -0.011 nan 8.240 nan 0.000 0.441 23 V N 3.261 123.197 119.914 0.036 0.000 2.851 23 V HA 0.638 4.758 4.120 0.000 0.000 0.307 23 V C -0.633 175.429 176.094 -0.055 0.000 1.129 23 V CA -0.338 61.978 62.300 0.026 0.000 0.932 23 V CB 2.594 34.420 31.823 0.004 0.000 1.024 23 V HN 0.892 nan 8.190 nan 0.000 0.426 24 T N 5.969 120.460 114.554 -0.104 0.000 2.859 24 T HA 0.583 4.933 4.350 0.000 0.000 0.281 24 T C -0.667 173.958 174.700 -0.125 0.000 1.005 24 T CA -0.474 61.497 62.100 -0.215 0.000 1.025 24 T CB 0.636 69.206 68.868 -0.497 0.000 0.977 24 T HN 0.762 nan 8.240 nan 0.000 0.458 25 N N 1.590 120.222 118.700 -0.114 0.000 2.249 25 N HA 0.488 5.228 4.740 0.000 0.000 0.296 25 N C -1.187 174.278 175.510 -0.075 0.000 1.051 25 N CA -0.514 52.491 53.050 -0.075 0.000 0.815 25 N CB 2.370 40.824 38.487 -0.055 0.000 1.487 25 N HN 0.512 nan 8.380 nan 0.000 0.475 26 T N 0.074 114.594 114.554 -0.057 0.000 2.952 26 T HA 0.255 4.605 4.350 0.000 0.000 0.305 26 T C -0.399 174.283 174.700 -0.031 0.000 1.064 26 T CA -0.246 61.825 62.100 -0.047 0.000 1.008 26 T CB 1.560 70.399 68.868 -0.048 0.000 1.078 26 T HN 0.449 nan 8.240 nan 0.000 0.459 27 Q N 1.818 121.603 119.800 -0.025 0.000 2.179 27 Q HA 0.321 4.661 4.340 0.000 0.000 0.213 27 Q C -0.116 175.877 176.000 -0.010 0.000 0.833 27 Q CA -0.200 55.594 55.803 -0.016 0.000 0.990 27 Q CB 0.642 29.371 28.738 -0.016 0.000 1.132 27 Q HN 0.674 nan 8.270 nan 0.000 0.493 28 S N -1.464 114.230 115.700 -0.009 0.000 2.539 28 S HA 0.162 4.632 4.470 0.000 0.000 0.185 28 S C -0.360 174.241 174.600 0.003 0.000 1.181 28 S CA -0.648 57.551 58.200 -0.001 0.000 1.216 28 S CB 0.941 64.143 63.200 0.003 0.000 1.476 28 S HN 0.035 nan 8.310 nan 0.000 0.395 29 T N 1.258 115.813 114.554 0.001 0.000 2.889 29 T HA 0.481 4.831 4.350 0.000 0.000 0.291 29 T C 1.092 175.800 174.700 0.014 0.000 0.995 29 T CA 0.051 62.152 62.100 0.003 0.000 1.092 29 T CB 0.901 69.767 68.868 -0.004 0.000 0.954 29 T HN 0.749 nan 8.240 nan 0.000 0.506 30 V N 1.149 121.076 119.914 0.021 0.000 3.556 30 V HA 0.715 4.835 4.120 0.000 0.000 0.287 30 V C 0.849 176.959 176.094 0.027 0.000 1.422 30 V CA 0.439 62.758 62.300 0.032 0.000 1.038 30 V CB -0.603 31.252 31.823 0.053 0.000 0.850 30 V HN 1.265 nan 8.190 nan 0.000 0.437 31 G N 0.636 109.446 108.800 0.017 0.000 2.340 31 G HA2 0.222 4.182 3.960 0.000 0.000 0.527 31 G HA3 0.222 4.182 3.960 0.000 0.000 0.527 31 G C -1.083 173.819 174.900 0.003 0.000 1.381 31 G CA -0.500 44.606 45.100 0.011 0.000 1.001 31 G HN 0.568 nan 8.290 nan 0.000 0.626 32 R N 0.191 120.689 120.500 -0.003 0.000 2.387 32 R HA 0.623 4.963 4.340 0.000 0.000 0.314 32 R C -0.639 175.648 176.300 -0.021 0.000 0.958 32 R CA -0.959 55.133 56.100 -0.012 0.000 0.846 32 R CB 1.099 31.393 30.300 -0.009 0.000 1.147 32 R HN 0.538 nan 8.270 nan 0.000 0.447 33 L N 6.999 128.200 121.223 -0.037 0.000 2.270 33 L HA 0.294 4.634 4.340 0.000 0.000 0.286 33 L C -0.991 175.837 176.870 -0.069 0.000 1.059 33 L CA -0.277 54.528 54.840 -0.057 0.000 0.839 33 L CB 1.270 43.280 42.059 -0.082 0.000 1.221 33 L HN 0.499 nan 8.230 nan 0.000 0.431 34 V N 6.172 126.056 119.914 -0.049 0.000 2.415 34 V HA 0.138 4.258 4.120 0.000 0.000 0.267 34 V C 1.786 177.841 176.094 -0.065 0.000 1.042 34 V CA 0.344 62.615 62.300 -0.048 0.000 1.000 34 V CB 0.827 32.640 31.823 -0.018 0.000 1.015 34 V HN 0.946 nan 8.190 nan 0.000 0.478 35 G N 3.668 112.393 108.800 -0.126 0.000 2.485 35 G HA2 -0.232 3.728 3.960 0.000 0.000 0.221 35 G HA3 -0.232 3.728 3.960 0.000 0.000 0.221 35 G C 0.656 175.411 174.900 -0.241 0.000 1.115 35 G CA 0.979 45.937 45.100 -0.237 0.000 0.751 35 G HN 0.687 nan 8.290 nan 0.000 0.567 36 Y N -0.822 119.522 120.300 0.073 0.000 2.742 36 Y HA 0.406 4.956 4.550 0.000 0.000 0.248 36 Y C 1.492 177.427 175.900 0.058 0.000 1.132 36 Y CA -0.990 57.160 58.100 0.083 0.000 1.142 36 Y CB 0.569 39.101 38.460 0.121 0.000 1.222 36 Y HN 0.235 nan 8.280 nan 0.000 0.575 37 G N 0.741 109.632 108.800 0.152 0.000 2.166 37 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 37 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 37 G C 0.139 175.093 174.900 0.089 0.000 0.986 37 G CA 0.864 46.020 45.100 0.093 0.000 0.683 37 G HN 0.298 nan 8.290 nan 0.000 0.527 38 T N -0.608 114.018 114.554 0.120 0.000 2.893 38 T HA 0.650 5.000 4.350 0.000 0.000 0.293 38 T C -0.022 174.737 174.700 0.098 0.000 1.027 38 T CA -0.413 61.751 62.100 0.107 0.000 0.988 38 T CB 2.928 71.875 68.868 0.132 0.000 1.043 38 T HN 0.368 nan 8.240 nan 0.000 0.461 39 V N 1.347 121.302 119.914 0.068 0.000 3.211 39 V HA 0.368 4.488 4.120 0.000 0.000 0.319 39 V C 0.034 176.185 176.094 0.095 0.000 1.096 39 V CA -0.948 61.384 62.300 0.053 0.000 1.029 39 V CB 1.632 33.464 31.823 0.014 0.000 1.137 39 V HN 0.872 nan 8.190 nan 0.000 0.453 40 H N 1.931 120.981 119.070 -0.033 0.000 2.652 40 H HA 0.130 4.686 4.556 0.000 0.000 0.298 40 H C 0.207 175.503 175.328 -0.054 0.000 1.076 40 H CA -0.564 55.462 56.048 -0.036 0.000 1.360 40 H CB 1.277 30.989 29.762 -0.083 0.000 1.421 40 H HN 0.868 nan 8.280 nan 0.000 0.464 41 D N 3.767 123.977 120.400 -0.317 0.000 2.219 41 D HA -0.069 4.571 4.640 0.000 0.000 0.205 41 D C 1.538 177.585 176.300 -0.423 0.000 0.970 41 D CA 0.978 54.806 54.000 -0.287 0.000 0.851 41 D CB -0.145 40.550 40.800 -0.174 0.000 0.943 41 D HN 0.849 nan 8.370 nan 0.000 0.488 42 G N 0.366 108.638 108.800 -0.881 0.000 2.136 42 G HA2 -0.313 3.647 3.960 0.000 0.000 0.242 42 G HA3 -0.313 3.647 3.960 0.000 0.000 0.242 42 G C -0.080 174.639 174.900 -0.302 0.000 0.989 42 G CA 0.149 44.899 45.100 -0.583 0.000 0.682 42 G HN 0.492 nan 8.290 nan 0.000 0.522 43 E N 0.247 120.266 120.200 -0.301 0.000 2.415 43 E HA 0.163 4.513 4.350 0.000 0.000 0.262 43 E C 0.301 176.895 176.600 -0.010 0.000 1.038 43 E CA -0.407 55.938 56.400 -0.092 0.000 0.921 43 E CB 0.234 29.880 29.700 -0.090 0.000 0.950 43 E HN 0.540 nan 8.360 nan 0.000 0.438 44 H N 3.474 122.481 119.070 -0.105 0.000 2.683 44 H HA 0.102 4.658 4.556 0.000 0.000 0.339 44 H C -1.784 173.500 175.328 -0.074 0.000 1.081 44 H CA -1.803 54.196 56.048 -0.083 0.000 1.432 44 H CB 0.542 30.272 29.762 -0.052 0.000 1.462 44 H HN 0.332 nan 8.280 nan 0.000 0.557 45 P HA 0.002 nan 4.420 nan 0.000 0.268 45 P C -0.104 177.212 177.300 0.027 0.000 1.204 45 P CA -0.174 62.910 63.100 -0.026 0.000 0.768 45 P CB 0.782 32.436 31.700 -0.077 0.000 0.842 46 A N 2.509 125.346 122.820 0.029 0.000 2.278 46 A HA 0.027 4.347 4.320 0.000 0.000 0.212 46 A C 1.703 179.307 177.584 0.034 0.000 1.213 46 A CA 0.660 52.718 52.037 0.036 0.000 0.840 46 A CB -0.744 18.273 19.000 0.030 0.000 0.866 46 A HN 0.572 nan 8.150 nan 0.000 0.489 47 S N -1.808 113.910 115.700 0.030 0.000 2.524 47 S HA 0.101 4.571 4.470 0.000 0.000 0.216 47 S C 0.528 175.152 174.600 0.039 0.000 0.987 47 S CA -0.085 58.135 58.200 0.033 0.000 0.909 47 S CB -0.617 62.600 63.200 0.029 0.000 0.781 47 S HN 0.445 nan 8.310 nan 0.000 0.521 48 C N 1.709 121.034 119.300 0.040 0.000 2.382 48 C HA 0.869 5.329 4.460 0.000 0.000 0.327 48 C C 1.602 176.630 174.990 0.064 0.000 1.250 48 C CA -0.484 58.566 59.018 0.054 0.000 1.707 48 C CB 0.868 28.633 27.740 0.043 0.000 2.272 48 C HN 0.551 nan 8.230 nan 0.000 0.506 49 A N 1.145 124.004 122.820 0.066 0.000 2.132 49 A HA 0.091 4.411 4.320 0.000 0.000 0.213 49 A C 0.638 178.265 177.584 0.072 0.000 1.154 49 A CA 0.494 52.569 52.037 0.063 0.000 0.753 49 A CB -0.320 18.712 19.000 0.054 0.000 0.826 49 A HN 0.950 nan 8.150 nan 0.000 0.469 50 D N 0.578 121.026 120.400 0.080 0.000 2.383 50 D HA 0.245 4.885 4.640 0.000 0.000 0.252 50 D C 0.089 176.449 176.300 0.100 0.000 1.166 50 D CA 0.224 54.276 54.000 0.087 0.000 0.879 50 D CB 0.509 41.365 40.800 0.094 0.000 1.164 50 D HN 0.111 nan 8.370 nan 0.000 0.462 51 T N 2.728 117.347 114.554 0.109 0.000 2.898 51 T HA 0.468 4.818 4.350 0.000 0.000 0.301 51 T C 0.221 174.980 174.700 0.098 0.000 1.049 51 T CA -0.371 61.826 62.100 0.162 0.000 1.095 51 T CB 1.230 70.189 68.868 0.151 0.000 0.976 51 T HN 0.571 nan 8.240 nan 0.000 0.539 52 A N 1.801 124.628 122.820 0.011 0.000 2.264 52 A HA 0.617 4.937 4.320 0.000 0.000 0.304 52 A C 0.250 177.811 177.584 -0.038 0.000 1.100 52 A CA -0.677 51.268 52.037 -0.153 0.000 0.839 52 A CB 0.639 19.302 19.000 -0.562 0.000 1.121 52 A HN 0.675 nan 8.150 nan 0.000 0.496 53 S N 1.040 116.730 115.700 -0.017 0.000 2.434 53 S HA 0.434 4.904 4.470 0.000 0.000 0.318 53 S C -0.198 174.455 174.600 0.088 0.000 1.062 53 S CA -0.461 57.769 58.200 0.051 0.000 1.116 53 S CB 0.019 63.251 63.200 0.053 0.000 0.977 53 S HN 0.733 nan 8.310 nan 0.000 0.480 54 E N 1.392 121.624 120.200 0.053 0.000 2.440 54 E HA 0.610 4.960 4.350 0.000 0.000 0.263 54 E C -0.576 176.059 176.600 0.057 0.000 0.938 54 E CA -1.367 55.051 56.400 0.030 0.000 0.831 54 E CB 0.457 30.143 29.700 -0.024 0.000 1.456 54 E HN 0.116 nan 8.360 nan 0.000 0.427 55 K N -0.524 119.895 120.400 0.032 0.000 3.104 55 K HA -0.206 4.114 4.320 0.000 0.000 0.285 55 K C -0.518 176.109 176.600 0.045 0.000 1.136 55 K CA 0.812 57.115 56.287 0.027 0.000 0.842 55 K CB -1.661 30.849 32.500 0.018 0.000 1.217 55 K HN 0.446 nan 8.250 nan 0.000 0.467 56 I N 1.325 121.945 120.570 0.083 0.000 2.662 56 I HA -0.134 4.036 4.170 0.000 0.000 0.285 56 I C 1.946 178.102 176.117 0.064 0.000 1.161 56 I CA 0.328 61.676 61.300 0.080 0.000 1.415 56 I CB 0.394 38.460 38.000 0.111 0.000 1.385 56 I HN 0.178 nan 8.210 nan 0.000 0.552 57 L N 5.838 127.083 121.223 0.037 0.000 2.093 57 L HA -0.166 4.174 4.340 0.000 0.000 0.208 57 L C 2.366 179.250 176.870 0.023 0.000 1.085 57 L CA 1.410 56.260 54.840 0.017 0.000 0.755 57 L CB -0.095 41.967 42.059 0.006 0.000 0.904 57 L HN 0.873 nan 8.230 nan 0.000 0.435 58 A N -1.547 121.300 122.820 0.045 0.000 2.239 58 A HA -0.021 4.299 4.320 0.000 0.000 0.209 58 A C 1.887 179.542 177.584 0.120 0.000 1.171 58 A CA 0.802 52.874 52.037 0.059 0.000 0.768 58 A CB -0.084 18.953 19.000 0.061 0.000 0.790 58 A HN 0.315 nan 8.150 nan 0.000 0.478 59 V N -1.006 118.997 119.914 0.148 0.000 3.570 59 V HA 0.071 4.191 4.120 0.000 0.000 0.257 59 V C 0.741 176.930 176.094 0.157 0.000 1.272 59 V CA 0.390 62.858 62.300 0.279 0.000 1.079 59 V CB 0.156 32.194 31.823 0.358 0.000 0.829 59 V HN 0.525 nan 8.190 nan 0.000 0.454 60 E N 2.157 122.380 120.200 0.038 0.000 2.122 60 E HA 0.279 4.629 4.350 0.000 0.000 0.288 60 E C 0.187 176.693 176.600 -0.156 0.000 1.260 60 E CA -0.144 56.211 56.400 -0.076 0.000 1.344 60 E CB 0.081 29.741 29.700 -0.067 0.000 1.337 60 E HN 0.585 nan 8.360 nan 0.000 0.484 61 R N -0.554 119.817 120.500 -0.216 0.000 2.906 61 R HA 0.424 4.764 4.340 0.000 0.000 0.258 61 R C -1.117 174.930 176.300 -0.421 0.000 1.156 61 R CA -0.974 54.932 56.100 -0.324 0.000 0.996 61 R CB 0.769 30.878 30.300 -0.317 0.000 1.259 61 R HN -0.045 nan 8.270 nan 0.000 0.462 62 Y N 0.426 120.543 120.300 -0.305 0.000 2.335 62 Y HA 0.359 4.909 4.550 0.000 0.000 0.339 62 Y C -0.738 174.967 175.900 -0.325 0.000 0.987 62 Y CA -0.507 57.461 58.100 -0.220 0.000 1.140 62 Y CB 1.133 39.512 38.460 -0.135 0.000 1.173 62 Y HN 0.340 nan 8.280 nan 0.000 0.486 63 Y N 1.460 121.857 120.300 0.161 0.000 2.313 63 Y HA 0.425 4.975 4.550 0.000 0.000 0.332 63 Y C 0.348 176.302 175.900 0.090 0.000 1.071 63 Y CA -0.556 57.631 58.100 0.144 0.000 1.169 63 Y CB 1.264 39.830 38.460 0.177 0.000 1.192 63 Y HN 0.418 nan 8.280 nan 0.000 0.487 64 T N 6.026 120.680 114.554 0.167 0.000 2.833 64 T HA 0.510 4.860 4.350 0.000 0.000 0.297 64 T C -0.888 173.846 174.700 0.056 0.000 1.015 64 T CA -0.622 61.466 62.100 -0.019 0.000 0.963 64 T CB -0.154 68.677 68.868 -0.062 0.000 0.955 64 T HN 0.455 nan 8.240 nan 0.000 0.449 65 F N 0.243 120.208 119.950 0.025 0.000 2.679 65 F HA 0.825 5.352 4.527 0.000 0.000 0.341 65 F C -0.399 175.392 175.800 -0.015 0.000 1.095 65 F CA -1.787 56.218 58.000 0.008 0.000 1.004 65 F CB 1.318 40.324 39.000 0.011 0.000 1.388 65 F HN 0.259 nan 8.300 nan 0.000 0.505 66 K N 0.775 121.353 120.400 0.298 0.000 2.159 66 K HA 0.616 4.936 4.320 0.000 0.000 0.266 66 K C -0.551 176.184 176.600 0.224 0.000 0.975 66 K CA -0.671 55.709 56.287 0.155 0.000 0.865 66 K CB 1.943 34.507 32.500 0.107 0.000 1.087 66 K HN 0.650 nan 8.250 nan 0.000 0.446 67 V N 3.018 122.981 119.914 0.081 0.000 2.403 67 V HA 0.091 4.211 4.120 0.000 0.000 0.228 67 V C 0.844 176.915 176.094 -0.038 0.000 1.082 67 V CA 0.503 62.813 62.300 0.018 0.000 1.073 67 V CB -0.361 31.409 31.823 -0.088 0.000 0.696 67 V HN 0.890 nan 8.190 nan 0.000 0.485 68 N N -0.988 117.687 118.700 -0.041 0.000 3.522 68 N HA 0.291 5.031 4.740 0.000 0.000 0.328 68 N C -2.034 173.579 175.510 0.172 0.000 1.623 68 N CA -0.428 52.635 53.050 0.023 0.000 0.812 68 N CB 2.075 40.482 38.487 -0.133 0.000 2.008 68 N HN 0.384 nan 8.380 nan 0.000 0.601 69 D N -0.251 120.327 120.400 0.296 0.000 2.498 69 D HA 0.277 4.917 4.640 0.000 0.000 0.247 69 D C -1.065 175.561 176.300 0.542 0.000 1.070 69 D CA -0.379 53.820 54.000 0.332 0.000 0.842 69 D CB 1.591 42.520 40.800 0.215 0.000 1.361 69 D HN 0.272 nan 8.370 nan 0.000 0.484 70 W N 2.577 124.024 121.300 0.244 0.000 2.338 70 W HA 0.558 5.218 4.660 0.000 0.000 0.307 70 W C -0.819 175.718 176.519 0.030 0.000 1.167 70 W CA -0.489 56.929 57.345 0.122 0.000 1.208 70 W CB 1.236 30.767 29.460 0.117 0.000 1.228 70 W HN 0.238 nan 8.180 nan 0.000 0.499 71 T N 3.243 117.914 114.554 0.194 0.000 2.916 71 T HA 0.160 4.510 4.350 0.000 0.000 0.292 71 T C 0.851 175.515 174.700 -0.058 0.000 1.064 71 T CA -0.497 61.599 62.100 -0.006 0.000 1.011 71 T CB 1.963 70.861 68.868 0.049 0.000 1.152 71 T HN 0.311 nan 8.240 nan 0.000 0.510 72 S N 0.287 115.974 115.700 -0.021 0.000 2.442 72 S HA -0.085 4.385 4.470 0.000 0.000 0.236 72 S C 1.843 176.424 174.600 -0.032 0.000 1.007 72 S CA 1.606 59.794 58.200 -0.021 0.000 0.965 72 S CB -0.262 62.948 63.200 0.016 0.000 0.773 72 S HN 0.756 nan 8.310 nan 0.000 0.504 73 T N 1.238 115.779 114.554 -0.021 0.000 3.055 73 T HA 0.095 4.445 4.350 0.000 0.000 0.265 73 T C 0.513 175.179 174.700 -0.057 0.000 1.111 73 T CA 0.470 62.552 62.100 -0.030 0.000 1.118 73 T CB -0.051 68.808 68.868 -0.014 0.000 0.909 73 T HN 0.300 nan 8.240 nan 0.000 0.501 74 Q N 2.009 121.756 119.800 -0.087 0.000 2.293 74 Q HA 0.338 4.678 4.340 0.000 0.000 0.263 74 Q C -0.198 175.742 176.000 -0.100 0.000 1.002 74 Q CA 0.310 56.009 55.803 -0.173 0.000 0.910 74 Q CB 0.663 29.180 28.738 -0.369 0.000 1.185 74 Q HN 0.266 nan 8.270 nan 0.000 0.401 75 K N 3.649 123.996 120.400 -0.088 0.000 2.126 75 K HA 0.352 4.672 4.320 0.000 0.000 0.257 75 K C -2.310 174.242 176.600 -0.081 0.000 1.007 75 K CA -1.717 54.539 56.287 -0.052 0.000 0.928 75 K CB 0.160 32.647 32.500 -0.021 0.000 1.013 75 K HN 0.355 nan 8.250 nan 0.000 0.473 76 P HA 0.012 nan 4.420 nan 0.000 0.268 76 P C -0.732 176.488 177.300 -0.134 0.000 1.204 76 P CA 0.201 63.181 63.100 -0.201 0.000 0.768 76 P CB 0.154 31.705 31.700 -0.249 0.000 0.842 77 F N -1.112 118.792 119.950 -0.077 0.000 2.795 77 F HA -0.193 4.334 4.527 0.000 0.000 0.297 77 F C 0.601 176.440 175.800 0.064 0.000 0.699 77 F CA 0.625 58.570 58.000 -0.091 0.000 1.384 77 F CB -2.280 36.318 39.000 -0.671 0.000 1.672 77 F HN 0.360 nan 8.300 nan 0.000 0.345 78 E N 0.493 120.796 120.200 0.171 0.000 2.331 78 E HA 0.491 4.841 4.350 0.000 0.000 0.272 78 E C -0.195 176.627 176.600 0.370 0.000 1.036 78 E CA -0.316 56.161 56.400 0.129 0.000 0.864 78 E CB 1.188 30.906 29.700 0.029 0.000 1.035 78 E HN 0.350 nan 8.360 nan 0.000 0.408 79 Y N -0.492 120.057 120.300 0.415 0.000 2.669 79 Y HA 0.731 5.281 4.550 0.000 0.000 0.335 79 Y C -1.106 174.816 175.900 0.036 0.000 1.116 79 Y CA -1.458 56.813 58.100 0.285 0.000 1.081 79 Y CB 1.003 39.566 38.460 0.172 0.000 1.297 79 Y HN 0.299 nan 8.280 nan 0.000 0.484 80 I N 1.898 122.508 120.570 0.067 0.000 2.569 80 I HA 0.522 4.692 4.170 0.000 0.000 0.290 80 I C -0.954 175.095 176.117 -0.113 0.000 1.088 80 I CA -0.845 60.357 61.300 -0.163 0.000 1.047 80 I CB 2.266 39.894 38.000 -0.621 0.000 1.237 80 I HN 0.568 nan 8.210 nan 0.000 0.421 81 R N 5.865 126.341 120.500 -0.040 0.000 2.598 81 R HA 0.744 5.084 4.340 0.000 0.000 0.279 81 R C -0.842 175.384 176.300 -0.123 0.000 0.984 81 R CA -0.472 55.552 56.100 -0.128 0.000 0.999 81 R CB 1.468 31.750 30.300 -0.032 0.000 1.114 81 R HN 0.503 nan 8.270 nan 0.000 0.493 82 I N 2.546 123.022 120.570 -0.157 0.000 2.649 82 I HA 0.258 4.428 4.170 0.000 0.000 0.275 82 I C -2.389 173.648 176.117 -0.134 0.000 1.153 82 I CA -2.091 59.140 61.300 -0.116 0.000 1.069 82 I CB 1.733 39.675 38.000 -0.097 0.000 1.227 82 I HN 0.283 nan 8.210 nan 0.000 0.505 83 P HA 0.232 nan 4.420 nan 0.000 0.271 83 P C -0.607 176.637 177.300 -0.093 0.000 1.233 83 P CA 0.134 63.199 63.100 -0.059 0.000 0.764 83 P CB 1.001 32.722 31.700 0.035 0.000 0.825 84 L N 6.862 127.956 121.223 -0.215 0.000 2.325 84 L HA 0.366 4.706 4.340 0.000 0.000 0.279 84 L C -0.976 175.901 176.870 0.012 0.000 1.054 84 L CA -1.974 52.615 54.840 -0.418 0.000 0.804 84 L CB 1.816 43.160 42.059 -1.192 0.000 1.200 84 L HN 0.218 nan 8.230 nan 0.000 0.436 85 P HA -0.071 nan 4.420 nan 0.000 0.230 85 P C 1.170 178.489 177.300 0.031 0.000 1.168 85 P CA 0.896 64.082 63.100 0.143 0.000 0.793 85 P CB 0.090 32.017 31.700 0.379 0.000 0.851 86 H N 0.334 119.456 119.070 0.086 0.000 2.421 86 H HA -0.132 4.424 4.556 0.000 0.000 0.287 86 H C 1.866 177.212 175.328 0.031 0.000 1.129 86 H CA 1.623 57.748 56.048 0.128 0.000 1.179 86 H CB -1.071 28.809 29.762 0.198 0.000 1.352 86 H HN 0.034 nan 8.280 nan 0.000 0.488 87 V N 0.666 120.603 119.914 0.039 0.000 2.407 87 V HA -0.193 3.927 4.120 0.000 0.000 0.248 87 V C 2.108 178.127 176.094 -0.126 0.000 1.055 87 V CA 1.200 63.445 62.300 -0.091 0.000 1.049 87 V CB -0.304 31.430 31.823 -0.149 0.000 0.662 87 V HN 0.160 nan 8.190 nan 0.000 0.455 88 L N 0.575 121.759 121.223 -0.066 0.000 2.611 88 L HA 0.136 4.476 4.340 0.000 0.000 0.229 88 L C 2.164 179.012 176.870 -0.036 0.000 1.137 88 L CA 0.951 55.760 54.840 -0.052 0.000 0.901 88 L CB -0.516 41.539 42.059 -0.008 0.000 1.098 88 L HN 0.387 nan 8.230 nan 0.000 0.456 89 S N -2.241 113.405 115.700 -0.089 0.000 2.522 89 S HA 0.144 4.614 4.470 0.000 0.000 0.227 89 S C 1.341 175.880 174.600 -0.101 0.000 0.986 89 S CA 0.362 58.449 58.200 -0.188 0.000 0.929 89 S CB -0.085 63.000 63.200 -0.193 0.000 0.769 89 S HN 0.382 nan 8.310 nan 0.000 0.529 90 G N 1.231 109.995 108.800 -0.060 0.000 3.022 90 G HA2 0.321 4.281 3.960 0.000 0.000 0.157 90 G HA3 0.321 4.281 3.960 0.000 0.000 0.157 90 G C 0.572 175.448 174.900 -0.039 0.000 1.468 90 G CA -0.275 44.804 45.100 -0.036 0.000 1.058 90 G HN 0.241 nan 8.290 nan 0.000 0.581 91 E N -0.260 119.927 120.200 -0.021 0.000 2.028 91 E HA -0.117 4.233 4.350 0.000 0.000 0.191 91 E C 1.705 178.312 176.600 0.012 0.000 0.988 91 E CA 1.024 57.424 56.400 -0.001 0.000 0.799 91 E CB -0.040 29.664 29.700 0.006 0.000 0.755 91 E HN 0.284 nan 8.360 nan 0.000 0.447 92 D N -0.628 119.769 120.400 -0.004 0.000 2.403 92 D HA -0.078 4.562 4.640 0.000 0.000 0.227 92 D C 1.236 177.533 176.300 -0.005 0.000 0.995 92 D CA 0.584 54.605 54.000 0.034 0.000 0.928 92 D CB -0.209 40.577 40.800 -0.024 0.000 0.887 92 D HN 0.256 nan 8.370 nan 0.000 0.529 93 G N -0.930 107.813 108.800 -0.095 0.000 3.088 93 G HA2 0.348 4.308 3.960 0.000 0.000 0.217 93 G HA3 0.348 4.308 3.960 0.000 0.000 0.217 93 G C 1.109 175.890 174.900 -0.198 0.000 1.159 93 G CA 0.322 45.247 45.100 -0.292 0.000 0.760 93 G HN 0.470 nan 8.290 nan 0.000 0.550 94 G N -0.055 108.797 108.800 0.088 0.000 2.596 94 G HA2 -0.344 3.617 3.960 0.000 0.000 0.295 94 G HA3 -0.344 3.617 3.960 0.000 0.000 0.295 94 G C 1.151 176.135 174.900 0.141 0.000 1.240 94 G CA 0.535 45.776 45.100 0.236 0.000 0.985 94 G HN 0.594 nan 8.290 nan 0.000 0.555 95 V N 0.872 120.898 119.914 0.186 0.000 2.970 95 V HA 0.077 4.197 4.120 0.000 0.000 0.260 95 V C 2.222 178.350 176.094 0.056 0.000 1.100 95 V CA 2.405 64.759 62.300 0.091 0.000 1.122 95 V CB -0.650 31.230 31.823 0.094 0.000 0.721 95 V HN 0.556 nan 8.190 nan 0.000 0.483 96 F N 2.068 122.035 119.950 0.028 0.000 2.060 96 F HA 0.006 4.533 4.527 0.000 0.000 0.295 96 F C 2.252 177.971 175.800 -0.135 0.000 1.120 96 F CA 1.914 59.909 58.000 -0.007 0.000 1.205 96 F CB -0.988 38.028 39.000 0.027 0.000 0.986 96 F HN 0.149 nan 8.300 nan 0.000 0.470 97 G N -0.085 108.596 108.800 -0.198 0.000 2.446 97 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 97 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 97 G C 1.819 176.526 174.900 -0.321 0.000 1.168 97 G CA 1.131 46.033 45.100 -0.329 0.000 0.771 97 G HN 0.682 nan 8.290 nan 0.000 0.551 98 A N 0.230 122.932 122.820 -0.197 0.000 1.865 98 A HA -0.070 4.250 4.320 0.000 0.000 0.217 98 A C 2.528 179.983 177.584 -0.215 0.000 1.191 98 A CA 2.625 54.572 52.037 -0.150 0.000 0.623 98 A CB -1.037 17.914 19.000 -0.081 0.000 0.826 98 A HN 0.313 nan 8.150 nan 0.000 0.444 99 T N -0.267 114.093 114.554 -0.322 0.000 2.951 99 T HA -0.036 4.314 4.350 0.000 0.000 0.268 99 T C 1.762 176.185 174.700 -0.462 0.000 1.073 99 T CA 1.221 63.065 62.100 -0.427 0.000 1.134 99 T CB -0.227 68.196 68.868 -0.742 0.000 0.884 99 T HN 0.318 nan 8.240 nan 0.000 0.479 100 L N 1.669 122.536 121.223 -0.594 0.000 2.056 100 L HA 0.048 4.388 4.340 0.000 0.000 0.207 100 L C 2.146 178.879 176.870 -0.227 0.000 1.078 100 L CA 1.622 56.112 54.840 -0.583 0.000 0.749 100 L CB -0.276 41.143 42.059 -1.066 0.000 0.901 100 L HN 0.040 nan 8.230 nan 0.000 0.433 101 R N -0.942 119.483 120.500 -0.126 0.000 2.323 101 R HA 0.020 4.360 4.340 0.000 0.000 0.198 101 R C 1.742 178.106 176.300 0.106 0.000 0.988 101 R CA 0.341 56.549 56.100 0.180 0.000 1.041 101 R CB -0.198 30.167 30.300 0.108 0.000 0.926 101 R HN 0.331 nan 8.270 nan 0.000 0.476 102 R N -0.601 119.898 120.500 -0.003 0.000 2.335 102 R HA 0.127 4.467 4.340 0.000 0.000 0.210 102 R C -0.249 175.917 176.300 -0.224 0.000 0.892 102 R CA 0.213 56.237 56.100 -0.126 0.000 1.048 102 R CB 0.460 30.642 30.300 -0.196 0.000 1.067 102 R HN 0.231 nan 8.270 nan 0.000 0.524 103 H N -1.863 117.247 119.070 0.066 0.000 2.529 103 H HA 0.072 4.628 4.556 0.000 0.000 0.348 103 H C -0.158 175.384 175.328 0.357 0.000 1.152 103 H CA -0.609 55.536 56.048 0.162 0.000 1.202 103 H CB 1.249 31.100 29.762 0.148 0.000 1.562 103 H HN -0.128 nan 8.280 nan 0.000 0.515 104 Y N 2.063 122.523 120.300 0.267 0.000 2.184 104 Y HA 0.107 4.657 4.550 0.000 0.000 0.290 104 Y C -0.360 175.696 175.900 0.260 0.000 1.129 104 Y CA 1.196 59.405 58.100 0.181 0.000 1.144 104 Y CB 0.070 38.586 38.460 0.094 0.000 0.995 104 Y HN 0.397 nan 8.280 nan 0.000 0.513 105 L N 0.216 121.550 121.223 0.185 0.000 2.381 105 L HA 0.611 4.951 4.340 0.000 0.000 0.268 105 L C -1.003 175.954 176.870 0.145 0.000 0.997 105 L CA -0.991 53.882 54.840 0.055 0.000 0.818 105 L CB 2.342 44.278 42.059 -0.205 0.000 1.310 105 L HN -0.289 nan 8.230 nan 0.000 0.416 106 V N 1.991 121.982 119.914 0.128 0.000 2.914 106 V HA 0.592 4.712 4.120 0.000 0.000 0.314 106 V C -1.159 174.862 176.094 -0.122 0.000 1.084 106 V CA -0.521 61.738 62.300 -0.068 0.000 0.963 106 V CB 2.398 34.167 31.823 -0.090 0.000 1.025 106 V HN 0.815 nan 8.190 nan 0.000 0.432 107 K N 3.102 123.314 120.400 -0.313 0.000 2.690 107 K HA 0.601 4.921 4.320 0.000 0.000 0.243 107 K C -1.127 175.156 176.600 -0.529 0.000 0.982 107 K CA -0.184 55.829 56.287 -0.457 0.000 0.955 107 K CB 1.561 33.734 32.500 -0.546 0.000 1.185 107 K HN 0.876 nan 8.250 nan 0.000 0.467 108 T N 1.048 115.286 114.554 -0.526 0.000 2.812 108 T HA 0.799 5.149 4.350 0.000 0.000 0.294 108 T C -1.005 173.203 174.700 -0.820 0.000 1.159 108 T CA -0.574 61.059 62.100 -0.779 0.000 1.008 108 T CB 1.642 70.032 68.868 -0.796 0.000 1.289 108 T HN 0.608 nan 8.240 nan 0.000 0.514 109 G N -0.039 108.210 108.800 -0.918 0.000 2.642 109 G HA2 0.652 4.612 3.960 0.000 0.000 0.293 109 G HA3 0.652 4.612 3.960 0.000 0.000 0.293 109 G C -2.092 172.235 174.900 -0.955 0.000 1.341 109 G CA -0.839 43.840 45.100 -0.701 0.000 0.916 109 G HN 0.634 nan 8.290 nan 0.000 0.474 110 W N -0.565 120.525 121.300 -0.350 0.000 2.706 110 W HA 0.761 5.421 4.660 0.000 0.000 0.346 110 W C 0.276 176.634 176.519 -0.268 0.000 1.071 110 W CA -0.944 56.212 57.345 -0.315 0.000 1.206 110 W CB 2.258 31.502 29.460 -0.361 0.000 1.413 110 W HN 0.468 nan 8.180 nan 0.000 0.542 111 R N 1.750 122.274 120.500 0.040 0.000 2.468 111 R HA 0.631 4.971 4.340 0.000 0.000 0.302 111 R C -1.761 174.613 176.300 0.122 0.000 1.041 111 R CA -0.296 55.812 56.100 0.013 0.000 0.899 111 R CB 1.023 31.289 30.300 -0.057 0.000 1.167 111 R HN 0.432 nan 8.270 nan 0.000 0.483 112 V N 3.362 123.316 119.914 0.066 0.000 2.881 112 V HA 0.505 4.625 4.120 0.000 0.000 0.316 112 V C -0.536 175.553 176.094 -0.008 0.000 1.070 112 V CA -0.757 61.563 62.300 0.033 0.000 0.976 112 V CB 1.909 33.688 31.823 -0.072 0.000 1.038 112 V HN 0.714 nan 8.190 nan 0.000 0.446 113 Q N 1.763 121.515 119.800 -0.080 0.000 2.269 113 Q HA 0.619 4.959 4.340 0.000 0.000 0.263 113 Q C -1.689 174.209 176.000 -0.170 0.000 0.983 113 Q CA -0.391 55.327 55.803 -0.142 0.000 0.777 113 Q CB 2.266 30.870 28.738 -0.224 0.000 1.273 113 Q HN 0.776 nan 8.270 nan 0.000 0.440 114 V N 2.610 122.440 119.914 -0.140 0.000 2.513 114 V HA 0.667 4.787 4.120 0.000 0.000 0.299 114 V C -1.467 174.568 176.094 -0.099 0.000 1.035 114 V CA -0.155 62.060 62.300 -0.141 0.000 0.889 114 V CB 1.827 33.562 31.823 -0.146 0.000 0.988 114 V HN 0.872 nan 8.190 nan 0.000 0.440 115 Q N 4.757 124.503 119.800 -0.091 0.000 2.356 115 Q HA 0.775 5.115 4.340 0.000 0.000 0.270 115 Q C -1.179 174.819 176.000 -0.003 0.000 1.058 115 Q CA -0.381 55.392 55.803 -0.052 0.000 0.802 115 Q CB 2.219 30.910 28.738 -0.079 0.000 1.303 115 Q HN 0.942 nan 8.270 nan 0.000 0.444 116 C N 2.840 122.160 119.300 0.033 0.000 2.924 116 C HA 0.491 4.951 4.460 0.000 0.000 0.400 116 C C -1.557 173.476 174.990 0.072 0.000 1.032 116 C CA -0.655 58.417 59.018 0.091 0.000 1.236 116 C CB 0.474 28.326 27.740 0.186 0.000 1.660 116 C HN 0.909 nan 8.230 nan 0.000 0.510 117 N N 2.703 121.422 118.700 0.031 0.000 2.482 117 N HA 0.908 5.648 4.740 0.000 0.000 0.279 117 N C 0.323 175.794 175.510 -0.065 0.000 1.182 117 N CA 0.338 53.378 53.050 -0.017 0.000 0.969 117 N CB 1.896 40.358 38.487 -0.041 0.000 1.201 117 N HN 1.033 nan 8.380 nan 0.000 0.523 118 A N -0.330 122.397 122.820 -0.154 0.000 4.087 118 A HA 0.739 5.059 4.320 0.000 0.000 0.137 118 A C -0.978 176.363 177.584 -0.404 0.000 1.114 118 A CA 0.234 52.032 52.037 -0.398 0.000 2.001 118 A CB -0.159 18.598 19.000 -0.405 0.000 2.638 118 A HN 0.844 nan 8.150 nan 0.000 1.123 119 S N -1.924 113.531 115.700 -0.409 0.000 2.672 119 S HA 0.422 4.892 4.470 0.000 0.000 0.271 119 S C -0.293 174.330 174.600 0.038 0.000 1.171 119 S CA 0.124 58.250 58.200 -0.124 0.000 0.817 119 S CB 0.828 64.007 63.200 -0.035 0.000 1.150 119 S HN 0.571 nan 8.310 nan 0.000 0.478 120 Q N -0.500 119.379 119.800 0.133 0.000 2.435 120 Q HA 0.134 4.474 4.340 0.000 0.000 0.207 120 Q C -0.139 175.851 176.000 -0.018 0.000 0.956 120 Q CA 1.003 56.826 55.803 0.033 0.000 0.917 120 Q CB -0.330 28.378 28.738 -0.050 0.000 0.997 120 Q HN 0.721 nan 8.270 nan 0.000 0.497 121 F N -0.428 119.588 119.950 0.109 0.000 2.647 121 F HA 0.199 4.726 4.527 0.000 0.000 0.300 121 F C -0.010 175.904 175.800 0.191 0.000 1.106 121 F CA -0.258 57.817 58.000 0.124 0.000 1.313 121 F CB 0.307 39.367 39.000 0.100 0.000 1.007 121 F HN -0.033 nan 8.300 nan 0.000 0.536 122 H N 0.035 119.175 119.070 0.117 0.000 2.492 122 H HA 0.758 5.314 4.556 0.000 0.000 0.345 122 H C -0.456 174.882 175.328 0.017 0.000 1.136 122 H CA -1.352 54.734 56.048 0.062 0.000 1.202 122 H CB 1.586 31.340 29.762 -0.015 0.000 1.524 122 H HN 0.027 nan 8.280 nan 0.000 0.506 123 A N 1.830 124.709 122.820 0.099 0.000 2.343 123 A HA 0.830 5.150 4.320 0.000 0.000 0.316 123 A C -0.138 177.466 177.584 0.034 0.000 1.104 123 A CA 0.021 52.090 52.037 0.053 0.000 0.768 123 A CB 1.020 20.033 19.000 0.022 0.000 1.213 123 A HN 0.947 nan 8.150 nan 0.000 0.456 124 G N -0.484 108.378 108.800 0.104 0.000 2.328 124 G HA2 0.575 4.535 3.960 0.000 0.000 0.299 124 G HA3 0.575 4.535 3.960 0.000 0.000 0.299 124 G C -1.159 173.984 174.900 0.406 0.000 1.435 124 G CA 0.286 45.534 45.100 0.247 0.000 0.865 124 G HN 1.710 nan 8.290 nan 0.000 0.601 125 S N -0.763 115.227 115.700 0.484 0.000 2.566 125 S HA 0.733 5.203 4.470 0.000 0.000 0.273 125 S C -0.803 173.865 174.600 0.114 0.000 1.157 125 S CA -0.659 57.723 58.200 0.304 0.000 0.938 125 S CB 0.961 64.267 63.200 0.177 0.000 1.087 125 S HN 0.749 nan 8.310 nan 0.000 0.474 126 L N 3.146 124.370 121.223 0.003 0.000 2.332 126 L HA 0.737 5.077 4.340 0.000 0.000 0.269 126 L C -0.913 175.981 176.870 0.040 0.000 1.016 126 L CA -1.162 53.576 54.840 -0.170 0.000 0.809 126 L CB 1.629 43.483 42.059 -0.341 0.000 1.280 126 L HN 0.598 nan 8.230 nan 0.000 0.447 127 L N 1.790 122.998 121.223 -0.025 0.000 2.343 127 L HA 0.547 4.887 4.340 0.000 0.000 0.278 127 L C -0.987 175.832 176.870 -0.086 0.000 0.996 127 L CA -0.258 54.527 54.840 -0.092 0.000 0.831 127 L CB 1.667 43.710 42.059 -0.026 0.000 1.232 127 L HN 0.205 nan 8.230 nan 0.000 0.413 128 V N 6.498 126.348 119.914 -0.106 0.000 2.384 128 V HA 0.592 4.712 4.120 0.000 0.000 0.287 128 V C -0.380 175.679 176.094 -0.060 0.000 1.020 128 V CA -0.405 61.799 62.300 -0.160 0.000 0.850 128 V CB 0.812 32.552 31.823 -0.138 0.000 0.987 128 V HN 0.660 nan 8.190 nan 0.000 0.436 129 F N 2.774 122.584 119.950 -0.233 0.000 2.626 129 F HA 0.878 5.405 4.527 0.000 0.000 0.311 129 F C -0.850 174.782 175.800 -0.280 0.000 1.088 129 F CA -1.522 56.362 58.000 -0.194 0.000 0.949 129 F CB 2.161 41.071 39.000 -0.151 0.000 1.322 129 F HN 0.418 nan 8.300 nan 0.000 0.461 130 M N 2.922 122.554 119.600 0.054 0.000 2.311 130 M HA 0.828 5.308 4.480 0.000 0.000 0.325 130 M C -1.433 175.048 176.300 0.303 0.000 1.061 130 M CA -0.488 54.823 55.300 0.017 0.000 0.957 130 M CB 1.813 34.343 32.600 -0.117 0.000 1.646 130 M HN 0.998 nan 8.290 nan 0.000 0.434 131 A N 6.160 129.118 122.820 0.230 0.000 2.381 131 A HA 0.862 5.182 4.320 0.000 0.000 0.299 131 A C -2.948 174.617 177.584 -0.031 0.000 1.049 131 A CA -1.430 50.628 52.037 0.036 0.000 0.715 131 A CB 1.141 19.747 19.000 -0.657 0.000 1.222 131 A HN 0.521 nan 8.150 nan 0.000 0.428 132 P HA 0.270 nan 4.420 nan 0.000 0.281 132 P C -0.352 176.811 177.300 -0.228 0.000 1.252 132 P CA 0.490 63.107 63.100 -0.805 0.000 0.778 132 P CB 0.982 32.068 31.700 -1.023 0.000 0.895 133 E N -0.263 119.845 120.200 -0.153 0.000 3.286 133 E HA -0.277 4.073 4.350 0.000 0.000 0.292 133 E C -0.244 176.395 176.600 0.066 0.000 0.928 133 E CA 0.694 57.097 56.400 0.005 0.000 0.982 133 E CB -2.529 27.182 29.700 0.018 0.000 1.500 133 E HN 0.624 nan 8.360 nan 0.000 0.441 134 Y N 2.861 123.122 120.300 -0.066 0.000 2.610 134 Y HA 0.101 4.651 4.550 0.000 0.000 0.332 134 Y C -1.583 174.305 175.900 -0.019 0.000 1.201 134 Y CA -1.044 57.023 58.100 -0.055 0.000 1.465 134 Y CB 0.637 39.006 38.460 -0.153 0.000 1.283 134 Y HN -0.134 nan 8.280 nan 0.000 0.563 135 P HA 0.033 nan 4.420 nan 0.000 0.265 135 P C -0.653 176.637 177.300 -0.016 0.000 1.222 135 P CA 0.032 63.060 63.100 -0.120 0.000 0.767 135 P CB 0.617 32.212 31.700 -0.173 0.000 0.801 136 T N 1.368 115.974 114.554 0.085 0.000 2.870 136 T HA 0.458 4.808 4.350 0.000 0.000 0.277 136 T C 0.249 174.997 174.700 0.079 0.000 1.000 136 T CA -1.019 61.154 62.100 0.121 0.000 0.982 136 T CB 0.494 69.468 68.868 0.177 0.000 1.249 136 T HN 0.024 nan 8.240 nan 0.000 0.589 137 L N 1.792 123.047 121.223 0.054 0.000 2.467 137 L HA 0.237 4.577 4.340 0.000 0.000 0.270 137 L C 1.522 178.300 176.870 -0.153 0.000 1.205 137 L CA 0.420 55.246 54.840 -0.022 0.000 0.828 137 L CB -0.054 41.992 42.059 -0.021 0.000 1.101 137 L HN 0.807 nan 8.230 nan 0.000 0.479 138 D N 1.450 121.725 120.400 -0.209 0.000 2.126 138 D HA -0.186 4.454 4.640 0.000 0.000 0.190 138 D C 1.649 177.483 176.300 -0.776 0.000 1.001 138 D CA 1.377 55.152 54.000 -0.376 0.000 0.841 138 D CB 0.162 40.823 40.800 -0.232 0.000 0.949 138 D HN 0.287 nan 8.370 nan 0.000 0.446 139 V N 0.563 120.180 119.914 -0.494 0.000 3.602 139 V HA -0.013 4.107 4.120 0.000 0.000 0.289 139 V C -0.309 175.600 176.094 -0.310 0.000 1.265 139 V CA 0.081 62.136 62.300 -0.409 0.000 1.202 139 V CB -1.450 30.267 31.823 -0.178 0.000 1.012 139 V HN 0.215 nan 8.190 nan 0.000 0.431 140 F N -0.000 119.897 119.950 -0.087 0.000 2.729 140 F HA -0.228 4.299 4.527 0.000 0.000 0.208 140 F C 0.752 176.525 175.800 -0.045 0.000 1.040 140 F CA 0.664 58.580 58.000 -0.139 0.000 0.844 140 F CB -1.980 36.751 39.000 -0.448 0.000 0.704 140 F HN 0.287 nan 8.300 nan 0.000 0.849 141 A N 1.082 123.945 122.820 0.072 0.000 2.320 141 A HA 0.780 5.100 4.320 0.000 0.000 0.334 141 A C 0.233 177.823 177.584 0.010 0.000 1.147 141 A CA -0.894 51.165 52.037 0.036 0.000 0.820 141 A CB 1.151 20.152 19.000 0.001 0.000 1.218 141 A HN 0.436 nan 8.150 nan 0.000 0.482 142 M N 1.134 120.717 119.600 -0.029 0.000 2.245 142 M HA 0.074 4.554 4.480 0.000 0.000 0.330 142 M C -0.728 175.543 176.300 -0.048 0.000 1.098 142 M CA -0.005 55.263 55.300 -0.054 0.000 1.172 142 M CB 0.236 32.777 32.600 -0.098 0.000 1.467 142 M HN 0.630 nan 8.290 nan 0.000 0.454 143 D N 3.583 123.949 120.400 -0.056 0.000 2.371 143 D HA 0.027 4.667 4.640 0.000 0.000 0.256 143 D C 0.557 176.799 176.300 -0.098 0.000 1.193 143 D CA 0.242 54.209 54.000 -0.055 0.000 0.881 143 D CB 0.457 41.231 40.800 -0.044 0.000 1.143 143 D HN 0.703 nan 8.370 nan 0.000 0.473 144 N N 2.082 120.744 118.700 -0.063 0.000 2.104 144 N HA -0.157 4.583 4.740 0.000 0.000 0.190 144 N C 0.349 175.824 175.510 -0.059 0.000 1.024 144 N CA 1.006 54.025 53.050 -0.052 0.000 0.853 144 N CB 0.425 38.898 38.487 -0.023 0.000 1.008 144 N HN 0.450 nan 8.380 nan 0.000 0.424 145 R N -1.748 118.715 120.500 -0.061 0.000 2.947 145 R HA 0.380 4.720 4.340 0.000 0.000 0.253 145 R C -1.683 174.576 176.300 -0.069 0.000 1.208 145 R CA -0.949 55.136 56.100 -0.026 0.000 1.012 145 R CB 0.303 30.629 30.300 0.043 0.000 1.267 145 R HN -0.047 nan 8.270 nan 0.000 0.473 146 W N 0.889 122.150 121.300 -0.064 0.000 2.417 146 W HA 0.587 5.247 4.660 0.000 0.000 0.317 146 W C -0.250 176.153 176.519 -0.193 0.000 1.121 146 W CA 0.213 57.480 57.345 -0.131 0.000 1.208 146 W CB 1.925 31.334 29.460 -0.087 0.000 1.253 146 W HN 0.759 nan 8.180 nan 0.000 0.533 147 S N 0.949 116.561 115.700 -0.147 0.000 2.656 147 S HA 0.481 4.951 4.470 0.000 0.000 0.273 147 S C -0.281 174.045 174.600 -0.456 0.000 1.168 147 S CA -1.135 56.931 58.200 -0.223 0.000 0.817 147 S CB 2.457 65.563 63.200 -0.157 0.000 1.146 147 S HN 0.514 nan 8.310 nan 0.000 0.475 148 K N -0.181 120.118 120.400 -0.169 0.000 2.447 148 K HA 0.196 4.516 4.320 0.000 0.000 0.205 148 K C -0.903 175.772 176.600 0.125 0.000 1.059 148 K CA -0.172 56.106 56.287 -0.015 0.000 1.065 148 K CB 0.173 32.665 32.500 -0.015 0.000 0.885 148 K HN 0.617 nan 8.250 nan 0.000 0.545 149 D N 1.959 122.417 120.400 0.097 0.000 2.583 149 D HA -0.083 4.557 4.640 0.000 0.000 0.232 149 D C 0.339 176.788 176.300 0.247 0.000 1.128 149 D CA 1.107 55.198 54.000 0.152 0.000 0.859 149 D CB 0.168 41.051 40.800 0.139 0.000 1.169 149 D HN 0.239 nan 8.370 nan 0.000 0.481 150 N N -0.432 118.381 118.700 0.188 0.000 2.753 150 N HA -0.220 4.520 4.740 0.000 0.000 0.251 150 N C -0.707 174.935 175.510 0.220 0.000 1.097 150 N CA 0.218 53.378 53.050 0.183 0.000 0.786 150 N CB -0.840 37.746 38.487 0.166 0.000 1.137 150 N HN 0.359 nan 8.380 nan 0.000 0.566 151 L N 0.324 121.703 121.223 0.261 0.000 2.317 151 L HA 0.386 4.726 4.340 0.000 0.000 0.281 151 L C -0.982 176.095 176.870 0.345 0.000 1.024 151 L CA -1.738 53.290 54.840 0.313 0.000 0.810 151 L CB 1.247 43.490 42.059 0.306 0.000 1.240 151 L HN -0.130 nan 8.230 nan 0.000 0.427 152 P HA -0.049 nan 4.420 nan 0.000 0.218 152 P C 0.498 177.869 177.300 0.119 0.000 1.152 152 P CA 1.041 64.228 63.100 0.145 0.000 0.826 152 P CB 0.243 31.875 31.700 -0.113 0.000 0.790 153 N N 0.001 118.781 118.700 0.132 0.000 2.383 153 N HA 0.186 4.926 4.740 0.000 0.000 0.192 153 N C 1.056 176.701 175.510 0.226 0.000 1.141 153 N CA 1.047 54.194 53.050 0.162 0.000 0.851 153 N CB 0.131 38.698 38.487 0.134 0.000 0.976 153 N HN 0.274 nan 8.380 nan 0.000 0.465 154 G N 0.172 109.091 108.800 0.199 0.000 2.756 154 G HA2 -0.215 3.745 3.960 0.000 0.000 0.678 154 G HA3 -0.215 3.745 3.960 0.000 0.000 0.678 154 G C -0.759 174.220 174.900 0.131 0.000 1.349 154 G CA -0.772 44.429 45.100 0.168 0.000 0.847 154 G HN 0.114 nan 8.290 nan 0.000 0.548 155 T N 2.056 116.669 114.554 0.099 0.000 2.738 155 T HA 0.560 4.910 4.350 0.000 0.000 0.298 155 T C 0.802 175.539 174.700 0.062 0.000 0.962 155 T CA -0.233 61.914 62.100 0.078 0.000 0.972 155 T CB 0.804 69.708 68.868 0.060 0.000 0.928 155 T HN 0.801 nan 8.240 nan 0.000 0.474 156 R N 2.273 122.808 120.500 0.058 0.000 2.758 156 R HA 0.400 4.740 4.340 0.000 0.000 0.265 156 R C -0.740 175.577 176.300 0.028 0.000 1.016 156 R CA -0.552 55.571 56.100 0.038 0.000 1.040 156 R CB 0.440 30.763 30.300 0.038 0.000 1.152 156 R HN 0.379 nan 8.270 nan 0.000 0.503 157 T N 3.075 117.638 114.554 0.015 0.000 2.829 157 T HA -0.065 4.285 4.350 0.000 0.000 0.293 157 T C 1.136 175.844 174.700 0.013 0.000 0.970 157 T CA 0.145 62.252 62.100 0.011 0.000 1.168 157 T CB 0.692 69.562 68.868 0.003 0.000 0.911 157 T HN 0.588 nan 8.240 nan 0.000 0.535 158 Q N 3.159 122.968 119.800 0.015 0.000 2.250 158 Q HA -0.198 4.142 4.340 0.000 0.000 0.215 158 Q C 2.153 178.161 176.000 0.013 0.000 1.002 158 Q CA 2.416 58.229 55.803 0.016 0.000 0.910 158 Q CB -0.749 27.998 28.738 0.014 0.000 0.939 158 Q HN 0.808 nan 8.270 nan 0.000 0.416 159 T N -0.302 114.257 114.554 0.009 0.000 2.942 159 T HA -0.039 4.311 4.350 0.000 0.000 0.265 159 T C 0.654 175.357 174.700 0.005 0.000 1.062 159 T CA 0.491 62.595 62.100 0.006 0.000 1.139 159 T CB -0.285 68.584 68.868 0.003 0.000 0.883 159 T HN 0.420 nan 8.240 nan 0.000 0.468 160 N N 2.288 120.991 118.700 0.004 0.000 2.598 160 N HA -0.033 4.707 4.740 0.000 0.000 0.300 160 N C 1.288 176.803 175.510 0.009 0.000 1.224 160 N CA -0.524 52.527 53.050 0.001 0.000 1.125 160 N CB 0.205 38.690 38.487 -0.003 0.000 1.468 160 N HN 0.069 nan 8.380 nan 0.000 0.504 161 R N 1.530 122.035 120.500 0.009 0.000 2.062 161 R HA -0.052 4.288 4.340 0.000 0.000 0.231 161 R C 1.105 177.415 176.300 0.016 0.000 1.136 161 R CA 1.297 57.405 56.100 0.013 0.000 0.948 161 R CB -0.183 30.123 30.300 0.010 0.000 0.845 161 R HN 0.439 nan 8.270 nan 0.000 0.430 162 K N 0.018 120.424 120.400 0.010 0.000 2.358 162 K HA 0.197 4.517 4.320 0.000 0.000 0.197 162 K C 0.722 177.328 176.600 0.010 0.000 1.025 162 K CA 0.155 56.449 56.287 0.013 0.000 1.104 162 K CB 0.317 32.821 32.500 0.008 0.000 0.855 162 K HN 0.108 nan 8.250 nan 0.000 0.531 163 G N 3.919 112.719 108.800 0.001 0.000 2.225 163 G HA2 0.065 4.025 3.960 0.000 0.000 0.245 163 G HA3 0.065 4.025 3.960 0.000 0.000 0.245 163 G C -1.618 173.288 174.900 0.010 0.000 1.249 163 G CA -0.677 44.410 45.100 -0.021 0.000 0.919 163 G HN -0.025 nan 8.290 nan 0.000 0.486 164 P HA -0.048 nan 4.420 nan 0.000 0.213 164 P C 0.284 177.757 177.300 0.288 0.000 1.170 164 P CA 1.301 64.490 63.100 0.147 0.000 0.902 164 P CB 0.004 31.831 31.700 0.212 0.000 0.789 165 F N -3.677 116.268 119.950 -0.009 0.000 2.923 165 F HA 0.821 5.348 4.527 0.000 0.000 0.323 165 F C -1.501 174.324 175.800 0.043 0.000 1.189 165 F CA -2.126 55.878 58.000 0.007 0.000 0.930 165 F CB 0.360 39.333 39.000 -0.045 0.000 1.414 165 F HN -0.044 nan 8.300 nan 0.000 0.496 166 A N 0.687 123.660 122.820 0.255 0.000 2.469 166 A HA 0.673 4.993 4.320 0.000 0.000 0.299 166 A C 0.185 177.962 177.584 0.321 0.000 1.098 166 A CA -0.928 51.197 52.037 0.148 0.000 0.737 166 A CB 1.369 20.435 19.000 0.110 0.000 1.312 166 A HN 0.821 nan 8.150 nan 0.000 0.414 167 M N 0.995 120.702 119.600 0.178 0.000 2.632 167 M HA -0.046 4.434 4.480 0.000 0.000 0.256 167 M C 0.440 176.739 176.300 -0.001 0.000 1.080 167 M CA 1.035 56.428 55.300 0.154 0.000 1.084 167 M CB -1.208 31.435 32.600 0.071 0.000 1.439 167 M HN 0.786 nan 8.290 nan 0.000 0.509 168 D N -0.267 120.154 120.400 0.035 0.000 2.395 168 D HA 0.012 4.652 4.640 0.000 0.000 0.226 168 D C 0.289 176.576 176.300 -0.021 0.000 1.146 168 D CA -0.348 53.627 54.000 -0.043 0.000 0.830 168 D CB -1.365 39.424 40.800 -0.019 0.000 0.958 168 D HN 0.470 nan 8.370 nan 0.000 0.501 169 H N -0.753 118.369 119.070 0.086 0.000 2.929 169 H HA 0.374 4.930 4.556 0.000 0.000 0.358 169 H C -0.143 175.216 175.328 0.051 0.000 1.111 169 H CA 0.040 56.135 56.048 0.079 0.000 1.409 169 H CB 0.594 30.411 29.762 0.093 0.000 1.373 169 H HN -0.172 nan 8.280 nan 0.000 0.610 170 Q N 2.176 122.085 119.800 0.182 0.000 2.759 170 Q HA 0.099 4.439 4.340 0.000 0.000 0.225 170 Q C -1.099 174.915 176.000 0.023 0.000 0.823 170 Q CA -0.574 55.337 55.803 0.179 0.000 0.828 170 Q CB 1.190 30.087 28.738 0.264 0.000 1.425 170 Q HN 0.813 nan 8.270 nan 0.000 0.449 171 N N 3.107 121.746 118.700 -0.101 0.000 2.895 171 N HA 0.032 4.772 4.740 0.000 0.000 0.277 171 N C 0.906 176.005 175.510 -0.685 0.000 1.185 171 N CA -0.271 52.544 53.050 -0.391 0.000 1.106 171 N CB -0.203 38.163 38.487 -0.202 0.000 1.422 171 N HN 0.472 nan 8.380 nan 0.000 0.521 172 F N -0.494 118.796 119.950 -1.100 0.000 2.380 172 F HA -0.076 4.451 4.527 0.000 0.000 0.299 172 F C 1.118 176.158 175.800 -1.266 0.000 1.064 172 F CA 0.204 56.986 58.000 -2.031 0.000 1.432 172 F CB -0.863 36.579 39.000 -2.597 0.000 1.089 172 F HN 0.265 nan 8.300 nan 0.000 0.562 173 W N 1.036 121.813 121.300 -0.872 0.000 2.465 173 W HA 0.011 4.671 4.660 0.000 0.000 0.268 173 W C 1.828 178.256 176.519 -0.151 0.000 1.242 173 W CA 0.851 57.944 57.345 -0.419 0.000 1.248 173 W CB -0.321 28.879 29.460 -0.434 0.000 1.118 173 W HN 0.137 nan 8.180 nan 0.000 0.587 174 Q N -1.589 118.203 119.800 -0.012 0.000 2.194 174 Q HA -0.011 4.329 4.340 0.000 0.000 0.214 174 Q C 1.244 177.314 176.000 0.117 0.000 0.838 174 Q CA -0.307 55.529 55.803 0.054 0.000 0.972 174 Q CB -0.212 28.529 28.738 0.005 0.000 1.131 174 Q HN 0.220 nan 8.270 nan 0.000 0.498 175 W N 1.753 123.034 121.300 -0.031 0.000 2.389 175 W HA -0.140 4.520 4.660 0.000 0.000 0.267 175 W C 1.930 178.314 176.519 -0.225 0.000 1.219 175 W CA 1.889 59.132 57.345 -0.170 0.000 1.189 175 W CB -0.699 28.613 29.460 -0.246 0.000 1.129 175 W HN 0.228 nan 8.180 nan 0.000 0.581 176 T N -3.122 111.489 114.554 0.094 0.000 3.160 176 T HA -0.030 4.320 4.350 0.000 0.000 0.257 176 T C 1.813 176.664 174.700 0.252 0.000 1.147 176 T CA 0.449 62.585 62.100 0.059 0.000 1.064 176 T CB -0.496 68.378 68.868 0.010 0.000 0.949 176 T HN 0.095 nan 8.240 nan 0.000 0.526 177 L N -0.840 120.436 121.223 0.088 0.000 2.376 177 L HA 0.201 4.541 4.340 0.000 0.000 0.219 177 L C 0.352 177.212 176.870 -0.016 0.000 1.133 177 L CA 0.368 55.207 54.840 -0.002 0.000 0.816 177 L CB -0.331 41.643 42.059 -0.142 0.000 0.933 177 L HN 0.284 nan 8.230 nan 0.000 0.449 178 Y N -0.126 120.231 120.300 0.093 0.000 2.307 178 Y HA 0.253 4.803 4.550 0.000 0.000 0.324 178 Y C -1.877 174.078 175.900 0.091 0.000 1.238 178 Y CA -3.249 54.908 58.100 0.095 0.000 1.280 178 Y CB -0.133 38.320 38.460 -0.011 0.000 1.248 178 Y HN -0.196 nan 8.280 nan 0.000 0.508 179 P HA 0.003 nan 4.420 nan 0.000 0.260 179 P C -0.734 176.604 177.300 0.064 0.000 1.207 179 P CA 0.828 63.906 63.100 -0.036 0.000 0.780 179 P CB -0.110 31.481 31.700 -0.183 0.000 0.789 180 H N 1.978 121.068 119.070 0.033 0.000 2.960 180 H HA 0.751 5.307 4.556 0.000 0.000 0.303 180 H C -1.379 173.917 175.328 -0.053 0.000 1.412 180 H CA -1.122 54.929 56.048 0.005 0.000 1.227 180 H CB 1.945 31.700 29.762 -0.013 0.000 1.912 180 H HN 0.337 nan 8.280 nan 0.000 0.583 181 Q N 0.794 120.734 119.800 0.232 0.000 2.503 181 Q HA 0.353 4.693 4.340 0.000 0.000 0.268 181 Q C -2.225 173.817 176.000 0.070 0.000 0.982 181 Q CA -0.566 55.342 55.803 0.176 0.000 0.907 181 Q CB 2.201 30.980 28.738 0.067 0.000 1.467 181 Q HN 0.454 nan 8.270 nan 0.000 0.394 182 F N 2.078 122.130 119.950 0.171 0.000 2.379 182 F HA 0.479 5.006 4.527 0.000 0.000 0.332 182 F C -0.051 175.790 175.800 0.068 0.000 1.096 182 F CA -0.682 57.376 58.000 0.097 0.000 1.105 182 F CB 1.294 40.344 39.000 0.084 0.000 1.189 182 F HN 0.503 nan 8.300 nan 0.000 0.515 183 L N 3.748 125.119 121.223 0.248 0.000 2.435 183 L HA 0.346 4.686 4.340 0.000 0.000 0.253 183 L C -0.653 176.341 176.870 0.207 0.000 1.087 183 L CA -0.117 54.823 54.840 0.167 0.000 0.950 183 L CB -0.093 42.022 42.059 0.092 0.000 1.304 183 L HN 0.633 nan 8.230 nan 0.000 0.453 184 N N 2.922 121.739 118.700 0.193 0.000 2.422 184 N HA 0.192 4.932 4.740 0.000 0.000 0.264 184 N C 1.095 176.692 175.510 0.146 0.000 1.063 184 N CA -0.480 52.667 53.050 0.161 0.000 0.959 184 N CB 1.094 39.639 38.487 0.096 0.000 1.087 184 N HN 0.640 nan 8.380 nan 0.000 0.483 185 L N 3.522 124.848 121.223 0.172 0.000 2.265 185 L HA -0.144 4.196 4.340 0.000 0.000 0.215 185 L C 2.521 179.433 176.870 0.071 0.000 1.117 185 L CA 0.972 55.889 54.840 0.130 0.000 0.782 185 L CB -0.318 41.821 42.059 0.133 0.000 0.914 185 L HN 0.651 nan 8.230 nan 0.000 0.441 186 R N -0.992 119.544 120.500 0.060 0.000 2.210 186 R HA 0.001 4.341 4.340 0.000 0.000 0.203 186 R C 1.504 177.817 176.300 0.022 0.000 1.010 186 R CA 1.232 57.348 56.100 0.026 0.000 1.008 186 R CB -0.250 30.056 30.300 0.010 0.000 0.923 186 R HN 0.068 nan 8.270 nan 0.000 0.469 187 T N 0.311 114.888 114.554 0.039 0.000 3.046 187 T HA 0.115 4.465 4.350 0.000 0.000 0.242 187 T C 0.012 174.736 174.700 0.041 0.000 1.018 187 T CA 0.389 62.511 62.100 0.036 0.000 1.131 187 T CB 0.101 68.997 68.868 0.047 0.000 0.904 187 T HN 0.446 nan 8.240 nan 0.000 0.459 188 N N -0.434 118.300 118.700 0.055 0.000 2.708 188 N HA 0.250 4.990 4.740 0.000 0.000 0.257 188 N C -0.529 175.013 175.510 0.054 0.000 1.373 188 N CA -0.481 52.597 53.050 0.048 0.000 0.843 188 N CB 1.517 40.034 38.487 0.050 0.000 1.503 188 N HN -0.212 nan 8.380 nan 0.000 0.504 189 T N -0.906 113.667 114.554 0.032 0.000 2.990 189 T HA 0.243 4.593 4.350 0.000 0.000 0.250 189 T C 0.001 174.709 174.700 0.014 0.000 1.041 189 T CA 0.910 63.025 62.100 0.025 0.000 1.010 189 T CB 0.032 68.902 68.868 0.003 0.000 1.003 189 T HN 0.831 nan 8.240 nan 0.000 0.499 190 T N -0.759 113.799 114.554 0.007 0.000 2.887 190 T HA 0.795 5.145 4.350 0.000 0.000 0.292 190 T C -1.149 173.550 174.700 -0.002 0.000 1.087 190 T CA -0.750 61.341 62.100 -0.014 0.000 1.009 190 T CB 2.193 71.036 68.868 -0.041 0.000 1.203 190 T HN -0.179 nan 8.240 nan 0.000 0.518 191 V N 0.691 120.590 119.914 -0.024 0.000 2.711 191 V HA 0.474 4.594 4.120 0.000 0.000 0.304 191 V C -1.710 174.358 176.094 -0.043 0.000 1.097 191 V CA -0.718 61.571 62.300 -0.018 0.000 0.906 191 V CB 2.169 33.984 31.823 -0.014 0.000 1.015 191 V HN 1.073 nan 8.190 nan 0.000 0.427 192 D N 4.745 125.126 120.400 -0.031 0.000 2.481 192 D HA 0.737 5.377 4.640 0.000 0.000 0.246 192 D C -0.941 175.336 176.300 -0.038 0.000 1.109 192 D CA -0.136 53.844 54.000 -0.035 0.000 0.845 192 D CB 1.871 42.657 40.800 -0.023 0.000 1.160 192 D HN 0.280 nan 8.370 nan 0.000 0.534 193 L N 1.744 122.937 121.223 -0.051 0.000 2.333 193 L HA 0.661 5.001 4.340 0.000 0.000 0.263 193 L C -0.448 176.375 176.870 -0.078 0.000 1.014 193 L CA -0.769 54.025 54.840 -0.076 0.000 0.820 193 L CB 2.173 44.169 42.059 -0.104 0.000 1.352 193 L HN 0.285 nan 8.230 nan 0.000 0.421 194 E N 0.613 120.748 120.200 -0.108 0.000 2.321 194 E HA 0.681 5.031 4.350 0.000 0.000 0.278 194 E C -1.853 174.638 176.600 -0.181 0.000 0.902 194 E CA -0.713 55.616 56.400 -0.118 0.000 0.758 194 E CB 2.569 32.224 29.700 -0.074 0.000 1.213 194 E HN 0.413 nan 8.360 nan 0.000 0.426 195 V N 1.414 121.181 119.914 -0.245 0.000 2.841 195 V HA 0.740 4.860 4.120 0.000 0.000 0.310 195 V C -2.730 173.259 176.094 -0.175 0.000 1.090 195 V CA -1.934 60.175 62.300 -0.318 0.000 0.930 195 V CB 1.504 32.811 31.823 -0.859 0.000 1.014 195 V HN 0.596 nan 8.190 nan 0.000 0.425 196 P HA 0.200 nan 4.420 nan 0.000 0.286 196 P C -1.240 176.210 177.300 0.250 0.000 1.293 196 P CA -0.235 62.970 63.100 0.175 0.000 0.770 196 P CB 0.705 32.566 31.700 0.268 0.000 1.206 197 Y N 0.356 120.736 120.300 0.133 0.000 2.365 197 Y HA 0.460 5.010 4.550 0.000 0.000 0.340 197 Y C -0.827 175.224 175.900 0.251 0.000 1.016 197 Y CA -0.253 57.912 58.100 0.108 0.000 1.196 197 Y CB 0.484 38.856 38.460 -0.146 0.000 1.167 197 Y HN 0.189 nan 8.280 nan 0.000 0.509 198 V N 7.638 127.310 119.914 -0.402 0.000 2.808 198 V HA 0.627 4.747 4.120 0.000 0.000 0.308 198 V C -1.701 174.020 176.094 -0.623 0.000 1.099 198 V CA -0.327 61.750 62.300 -0.372 0.000 0.920 198 V CB 1.858 33.668 31.823 -0.022 0.000 1.014 198 V HN 1.012 nan 8.190 nan 0.000 0.425 199 N N 2.684 121.117 118.700 -0.446 0.000 3.308 199 N HA 0.405 5.145 4.740 0.000 0.000 0.276 199 N C 0.313 175.788 175.510 -0.058 0.000 1.533 199 N CA 0.035 52.949 53.050 -0.226 0.000 0.878 199 N CB 1.437 39.806 38.487 -0.196 0.000 1.566 199 N HN 0.716 nan 8.380 nan 0.000 0.546 200 I N -1.713 118.861 120.570 0.006 0.000 3.251 200 I HA 0.571 4.741 4.170 0.000 0.000 0.277 200 I C 0.559 176.698 176.117 0.038 0.000 1.268 200 I CA 0.304 61.606 61.300 0.004 0.000 1.449 200 I CB -0.076 37.907 38.000 -0.029 0.000 1.083 200 I HN 0.392 nan 8.210 nan 0.000 0.464 201 A N 0.995 123.867 122.820 0.087 0.000 2.556 201 A HA 0.668 4.988 4.320 0.000 0.000 0.294 201 A C -2.185 175.520 177.584 0.201 0.000 1.091 201 A CA -1.158 50.945 52.037 0.110 0.000 0.704 201 A CB 0.629 19.678 19.000 0.083 0.000 1.300 201 A HN -0.091 nan 8.150 nan 0.000 0.406 202 P HA -0.063 nan 4.420 nan 0.000 0.221 202 P C 0.513 177.853 177.300 0.066 0.000 1.141 202 P CA 2.123 65.307 63.100 0.140 0.000 0.794 202 P CB 0.214 31.951 31.700 0.060 0.000 0.764 203 T N -2.937 111.680 114.554 0.106 0.000 2.885 203 T HA 0.444 4.794 4.350 0.000 0.000 0.322 203 T C -1.458 173.324 174.700 0.137 0.000 1.387 203 T CA -0.587 61.517 62.100 0.007 0.000 1.041 203 T CB 1.315 70.119 68.868 -0.106 0.000 1.287 203 T HN -0.213 nan 8.240 nan 0.000 0.491 204 S N 1.174 116.976 115.700 0.169 0.000 2.593 204 S HA 0.633 5.103 4.470 0.000 0.000 0.297 204 S C -0.096 174.560 174.600 0.093 0.000 1.112 204 S CA -0.252 58.062 58.200 0.190 0.000 1.043 204 S CB 1.457 64.839 63.200 0.304 0.000 1.054 204 S HN 0.851 nan 8.310 nan 0.000 0.516 205 S N 6.008 121.739 115.700 0.051 0.000 2.891 205 S HA 0.175 4.645 4.470 0.000 0.000 0.186 205 S C 1.403 176.015 174.600 0.019 0.000 1.401 205 S CA -0.798 57.365 58.200 -0.062 0.000 1.035 205 S CB -0.627 62.494 63.200 -0.131 0.000 1.293 205 S HN 0.864 nan 8.310 nan 0.000 0.493 206 W N 2.645 123.987 121.300 0.069 0.000 2.296 206 W HA -0.211 4.449 4.660 0.000 0.000 0.296 206 W C 0.587 177.178 176.519 0.119 0.000 1.220 206 W CA 1.581 58.971 57.345 0.076 0.000 1.223 206 W CB -1.809 27.659 29.460 0.014 0.000 1.139 206 W HN 0.509 nan 8.180 nan 0.000 0.534 207 T N 1.620 115.541 114.554 -1.056 0.000 2.929 207 T HA -0.206 4.144 4.350 0.000 0.000 0.271 207 T C 1.238 175.865 174.700 -0.122 0.000 1.085 207 T CA 2.087 63.476 62.100 -1.185 0.000 1.125 207 T CB -0.226 67.809 68.868 -1.388 0.000 0.874 207 T HN 0.300 nan 8.240 nan 0.000 0.494 208 Q N -0.801 118.991 119.800 -0.013 0.000 2.149 208 Q HA 0.302 4.642 4.340 0.000 0.000 0.221 208 Q C 0.004 176.099 176.000 0.158 0.000 0.807 208 Q CA -0.114 55.786 55.803 0.161 0.000 1.000 208 Q CB 0.960 29.747 28.738 0.083 0.000 1.157 208 Q HN 0.601 nan 8.270 nan 0.000 0.487 209 H N -0.812 118.161 119.070 -0.161 0.000 2.996 209 H HA 0.721 5.277 4.556 0.000 0.000 0.368 209 H C -1.702 173.383 175.328 -0.406 0.000 1.185 209 H CA -0.998 54.889 56.048 -0.267 0.000 1.160 209 H CB 1.762 31.491 29.762 -0.055 0.000 1.820 209 H HN 0.018 nan 8.280 nan 0.000 0.547 210 A N 2.992 125.414 122.820 -0.664 0.000 2.842 210 A HA 0.244 4.564 4.320 0.000 0.000 0.339 210 A C 0.799 178.098 177.584 -0.476 0.000 1.177 210 A CA -0.272 51.464 52.037 -0.502 0.000 0.797 210 A CB 0.171 18.816 19.000 -0.593 0.000 1.094 210 A HN 0.707 nan 8.150 nan 0.000 0.474 211 S N 0.127 115.424 115.700 -0.672 0.000 2.419 211 S HA -0.113 4.357 4.470 0.000 0.000 0.235 211 S C 0.105 174.514 174.600 -0.317 0.000 1.019 211 S CA 0.993 58.843 58.200 -0.583 0.000 0.982 211 S CB -0.260 62.693 63.200 -0.411 0.000 0.789 211 S HN 0.738 nan 8.310 nan 0.000 0.490 212 W N 0.405 121.631 121.300 -0.124 0.000 2.998 212 W HA 0.528 5.188 4.660 0.000 0.000 0.335 212 W C -0.910 175.492 176.519 -0.194 0.000 1.110 212 W CA -0.635 56.647 57.345 -0.104 0.000 1.230 212 W CB 1.634 31.055 29.460 -0.065 0.000 1.405 212 W HN -0.319 nan 8.180 nan 0.000 0.493 213 T N 3.800 118.404 114.554 0.083 0.000 2.807 213 T HA 0.479 4.829 4.350 0.000 0.000 0.279 213 T C -1.303 173.251 174.700 -0.243 0.000 0.993 213 T CA -0.641 61.402 62.100 -0.095 0.000 0.970 213 T CB 1.135 69.968 68.868 -0.057 0.000 0.950 213 T HN 0.292 nan 8.240 nan 0.000 0.441 214 L N 4.941 125.973 121.223 -0.318 0.000 2.264 214 L HA 0.709 5.049 4.340 0.000 0.000 0.289 214 L C -1.020 175.509 176.870 -0.569 0.000 1.044 214 L CA -0.287 54.300 54.840 -0.420 0.000 0.807 214 L CB 0.672 42.531 42.059 -0.334 0.000 1.192 214 L HN 0.419 nan 8.230 nan 0.000 0.425 215 V N 6.686 126.046 119.914 -0.922 0.000 2.459 215 V HA 0.490 4.610 4.120 0.000 0.000 0.295 215 V C -0.017 175.532 176.094 -0.908 0.000 1.029 215 V CA -0.400 61.230 62.300 -1.117 0.000 0.874 215 V CB 1.635 32.246 31.823 -2.019 0.000 0.985 215 V HN 0.645 nan 8.190 nan 0.000 0.438 216 I N 4.102 124.342 120.570 -0.549 0.000 2.382 216 I HA 0.748 4.918 4.170 0.000 0.000 0.285 216 I C 0.173 176.225 176.117 -0.109 0.000 1.007 216 I CA -0.166 60.938 61.300 -0.326 0.000 1.142 216 I CB 1.622 39.452 38.000 -0.282 0.000 1.289 216 I HN 0.715 nan 8.210 nan 0.000 0.453 217 A N 5.736 128.550 122.820 -0.010 0.000 2.386 217 A HA 0.788 5.108 4.320 0.000 0.000 0.311 217 A C -0.720 176.912 177.584 0.080 0.000 1.068 217 A CA -0.605 51.566 52.037 0.224 0.000 0.743 217 A CB 1.524 20.728 19.000 0.340 0.000 1.258 217 A HN 0.364 nan 8.150 nan 0.000 0.429 218 V N 2.374 122.278 119.914 -0.017 0.000 2.686 218 V HA 0.281 4.401 4.120 0.000 0.000 0.295 218 V C 1.279 177.248 176.094 -0.208 0.000 1.055 218 V CA 0.862 62.999 62.300 -0.271 0.000 1.050 218 V CB 1.386 32.957 31.823 -0.420 0.000 0.984 218 V HN 1.213 nan 8.190 nan 0.000 0.482 219 V N 1.536 121.340 119.914 -0.184 0.000 3.431 219 V HA 0.675 4.795 4.120 0.000 0.000 0.255 219 V C 0.535 176.526 176.094 -0.172 0.000 1.403 219 V CA 0.611 62.739 62.300 -0.287 0.000 1.101 219 V CB 0.466 32.225 31.823 -0.107 0.000 0.891 219 V HN 0.879 nan 8.190 nan 0.000 0.446 220 A N 1.354 124.163 122.820 -0.019 0.000 2.569 220 A HA 0.845 5.165 4.320 0.000 0.000 0.282 220 A C -3.054 174.634 177.584 0.173 0.000 1.165 220 A CA -1.485 50.584 52.037 0.052 0.000 0.747 220 A CB 0.744 19.783 19.000 0.066 0.000 1.215 220 A HN 0.265 nan 8.150 nan 0.000 0.431 221 P HA 0.032 nan 4.420 nan 0.000 0.263 221 P C 0.019 177.394 177.300 0.125 0.000 1.175 221 P CA 0.035 63.226 63.100 0.152 0.000 0.761 221 P CB 0.383 32.108 31.700 0.042 0.000 0.794 222 L N 4.652 125.919 121.223 0.074 0.000 2.534 222 L HA 0.151 4.491 4.340 0.000 0.000 0.271 222 L C -0.062 176.735 176.870 -0.122 0.000 1.178 222 L CA 1.458 56.167 54.840 -0.218 0.000 0.907 222 L CB -0.447 41.181 42.059 -0.719 0.000 1.164 222 L HN 0.263 nan 8.230 nan 0.000 0.482 223 T N 6.008 120.502 114.554 -0.099 0.000 2.848 223 T HA 0.683 5.033 4.350 0.000 0.000 0.285 223 T C -1.360 173.281 174.700 -0.099 0.000 0.995 223 T CA -0.146 61.863 62.100 -0.152 0.000 0.970 223 T CB 0.755 69.567 68.868 -0.094 0.000 0.976 223 T HN 0.561 nan 8.240 nan 0.000 0.441 224 Y N -0.311 119.853 120.300 -0.228 0.000 2.656 224 Y HA 0.792 5.342 4.550 0.000 0.000 0.334 224 Y C -0.740 175.054 175.900 -0.176 0.000 1.179 224 Y CA -1.216 56.709 58.100 -0.293 0.000 1.050 224 Y CB 0.800 38.883 38.460 -0.629 0.000 1.308 224 Y HN 0.403 nan 8.280 nan 0.000 0.456 225 S N 0.641 116.361 115.700 0.034 0.000 2.549 225 S HA 0.501 4.971 4.470 0.000 0.000 0.297 225 S C -0.762 173.895 174.600 0.094 0.000 1.115 225 S CA -0.716 57.488 58.200 0.006 0.000 1.059 225 S CB 1.106 64.331 63.200 0.041 0.000 1.046 225 S HN 0.722 nan 8.310 nan 0.000 0.506 226 T N 2.610 117.187 114.554 0.038 0.000 2.849 226 T HA 0.361 4.711 4.350 0.000 0.000 0.289 226 T C 1.364 176.084 174.700 0.034 0.000 1.010 226 T CA 1.093 63.225 62.100 0.054 0.000 1.161 226 T CB -0.003 68.871 68.868 0.010 0.000 0.989 226 T HN 1.079 nan 8.240 nan 0.000 0.523 227 G N 1.560 110.381 108.800 0.034 0.000 2.316 227 G HA2 0.013 3.973 3.960 0.000 0.000 0.203 227 G HA3 0.013 3.973 3.960 0.000 0.000 0.203 227 G C 0.297 175.185 174.900 -0.020 0.000 0.999 227 G CA -0.051 45.043 45.100 -0.009 0.000 0.649 227 G HN 1.108 nan 8.290 nan 0.000 0.489 228 A N 0.545 123.362 122.820 -0.004 0.000 2.259 228 A HA 0.751 5.071 4.320 0.000 0.000 0.278 228 A C 0.922 178.440 177.584 -0.109 0.000 1.107 228 A CA 0.829 52.864 52.037 -0.002 0.000 0.828 228 A CB 0.314 19.294 19.000 -0.034 0.000 1.111 228 A HN 1.087 nan 8.150 nan 0.000 0.498 229 S N -0.002 115.702 115.700 0.007 0.000 2.516 229 S HA 0.148 4.618 4.470 0.000 0.000 0.282 229 S C 1.200 175.542 174.600 -0.429 0.000 1.286 229 S CA 0.136 58.279 58.200 -0.095 0.000 1.066 229 S CB 0.859 64.048 63.200 -0.019 0.000 0.884 229 S HN 0.722 nan 8.310 nan 0.000 0.491 230 T N 2.233 116.532 114.554 -0.424 0.000 3.014 230 T HA 0.050 4.400 4.350 0.000 0.000 0.263 230 T C 0.795 175.324 174.700 -0.284 0.000 1.078 230 T CA 0.802 62.609 62.100 -0.488 0.000 1.135 230 T CB 0.080 68.862 68.868 -0.143 0.000 0.895 230 T HN 0.609 nan 8.240 nan 0.000 0.480 231 S N 0.780 116.384 115.700 -0.161 0.000 2.614 231 S HA 0.604 5.074 4.470 0.000 0.000 0.288 231 S C -1.335 173.244 174.600 -0.034 0.000 1.137 231 S CA -0.941 57.221 58.200 -0.063 0.000 0.992 231 S CB 0.789 63.991 63.200 0.004 0.000 1.026 231 S HN 0.232 nan 8.310 nan 0.000 0.486 232 L N 4.657 125.884 121.223 0.007 0.000 2.294 232 L HA 0.489 4.829 4.340 0.000 0.000 0.283 232 L C -0.656 176.327 176.870 0.187 0.000 1.015 232 L CA -0.945 53.936 54.840 0.068 0.000 0.831 232 L CB 1.219 43.301 42.059 0.039 0.000 1.217 232 L HN 0.694 nan 8.230 nan 0.000 0.420 233 D N 3.630 124.110 120.400 0.134 0.000 2.283 233 D HA 0.546 5.186 4.640 0.000 0.000 0.248 233 D C -0.256 176.130 176.300 0.143 0.000 1.072 233 D CA -0.294 53.797 54.000 0.152 0.000 0.929 233 D CB 1.919 42.780 40.800 0.102 0.000 1.182 233 D HN 0.232 nan 8.370 nan 0.000 0.433 234 I N 0.086 120.736 120.570 0.135 0.000 2.433 234 I HA 0.360 4.530 4.170 0.000 0.000 0.292 234 I C 0.206 176.325 176.117 0.004 0.000 1.001 234 I CA -0.652 60.695 61.300 0.077 0.000 1.119 234 I CB 2.110 40.164 38.000 0.090 0.000 1.289 234 I HN 0.410 nan 8.210 nan 0.000 0.438 235 T N 4.175 118.700 114.554 -0.048 0.000 2.907 235 T HA 0.887 5.237 4.350 0.000 0.000 0.292 235 T C -1.187 173.380 174.700 -0.222 0.000 1.043 235 T CA -0.544 61.485 62.100 -0.119 0.000 1.003 235 T CB 1.857 70.677 68.868 -0.080 0.000 1.084 235 T HN 0.737 nan 8.240 nan 0.000 0.483 236 A N 2.015 124.591 122.820 -0.407 0.000 2.414 236 A HA 0.749 5.069 4.320 0.000 0.000 0.306 236 A C -0.435 176.836 177.584 -0.522 0.000 1.054 236 A CA -0.751 51.015 52.037 -0.452 0.000 0.724 236 A CB 1.871 20.582 19.000 -0.482 0.000 1.267 236 A HN 0.764 nan 8.150 nan 0.000 0.418 237 S N 1.133 116.633 115.700 -0.332 0.000 2.433 237 S HA 0.662 5.132 4.470 0.000 0.000 0.310 237 S C -0.603 173.988 174.600 -0.016 0.000 1.097 237 S CA -0.180 57.883 58.200 -0.228 0.000 1.103 237 S CB 0.246 63.212 63.200 -0.390 0.000 0.992 237 S HN 0.492 nan 8.310 nan 0.000 0.469 238 I N 3.316 123.970 120.570 0.140 0.000 2.466 238 I HA 0.401 4.571 4.170 0.000 0.000 0.289 238 I C -0.413 175.890 176.117 0.310 0.000 1.026 238 I CA -0.548 60.886 61.300 0.224 0.000 1.078 238 I CB 1.993 40.060 38.000 0.112 0.000 1.249 238 I HN 0.534 nan 8.210 nan 0.000 0.429 239 Q N 8.584 128.480 119.800 0.160 0.000 2.321 239 Q HA 0.548 4.888 4.340 0.000 0.000 0.270 239 Q C -2.777 173.157 176.000 -0.109 0.000 1.032 239 Q CA -1.921 53.816 55.803 -0.110 0.000 0.784 239 Q CB 2.776 31.069 28.738 -0.740 0.000 1.264 239 Q HN 0.211 nan 8.270 nan 0.000 0.448 240 P HA 0.034 nan 4.420 nan 0.000 0.276 240 P C -0.718 176.290 177.300 -0.487 0.000 1.253 240 P CA -0.135 62.575 63.100 -0.650 0.000 0.766 240 P CB 0.941 32.077 31.700 -0.941 0.000 0.845 241 V N 6.614 126.234 119.914 -0.491 0.000 2.353 241 V HA 0.179 4.299 4.120 0.000 0.000 0.264 241 V C 1.040 177.030 176.094 -0.173 0.000 1.049 241 V CA -0.327 61.799 62.300 -0.289 0.000 0.896 241 V CB -0.692 31.002 31.823 -0.214 0.000 1.025 241 V HN 0.604 nan 8.190 nan 0.000 0.475 242 R N 3.006 123.426 120.500 -0.134 0.000 3.146 242 R HA -0.131 4.209 4.340 0.000 0.000 0.250 242 R C -2.488 173.764 176.300 -0.079 0.000 0.912 242 R CA -0.097 55.959 56.100 -0.074 0.000 0.633 242 R CB -1.394 28.856 30.300 -0.082 0.000 1.180 242 R HN 0.510 nan 8.270 nan 0.000 0.464 243 P HA 0.034 nan 4.420 nan 0.000 0.267 243 P C -0.186 176.782 177.300 -0.555 0.000 1.209 243 P CA 0.176 62.990 63.100 -0.476 0.000 0.763 243 P CB 0.926 32.311 31.700 -0.524 0.000 0.816 244 V N 5.483 125.068 119.914 -0.548 0.000 2.357 244 V HA 0.352 4.472 4.120 0.000 0.000 0.284 244 V C -0.071 175.667 176.094 -0.592 0.000 1.018 244 V CA -0.353 61.669 62.300 -0.463 0.000 0.841 244 V CB 0.185 31.822 31.823 -0.311 0.000 0.991 244 V HN 0.301 nan 8.190 nan 0.000 0.437 245 F N 4.551 124.322 119.950 -0.297 0.000 2.421 245 F HA 0.712 5.239 4.527 0.000 0.000 0.337 245 F C 0.429 175.999 175.800 -0.382 0.000 1.105 245 F CA -0.554 57.195 58.000 -0.418 0.000 1.049 245 F CB 1.617 40.133 39.000 -0.806 0.000 1.139 245 F HN 0.644 nan 8.300 nan 0.000 0.479 246 N N -0.085 118.617 118.700 0.003 0.000 2.484 246 N HA 0.596 5.336 4.740 0.000 0.000 0.269 246 N C -0.326 175.365 175.510 0.302 0.000 1.237 246 N CA -1.106 52.022 53.050 0.130 0.000 0.838 246 N CB 1.678 40.185 38.487 0.033 0.000 1.593 246 N HN 0.864 nan 8.380 nan 0.000 0.485 247 G N -0.401 108.599 108.800 0.333 0.000 2.392 247 G HA2 -0.141 3.819 3.960 0.000 0.000 0.215 247 G HA3 -0.141 3.819 3.960 0.000 0.000 0.215 247 G C -0.823 174.228 174.900 0.252 0.000 1.097 247 G CA -0.298 45.005 45.100 0.339 0.000 0.840 247 G HN 0.722 nan 8.290 nan 0.000 0.492 248 L N 1.070 122.376 121.223 0.138 0.000 2.534 248 L HA 0.672 5.012 4.340 0.000 0.000 0.271 248 L C 1.022 177.815 176.870 -0.129 0.000 1.178 248 L CA 0.957 55.662 54.840 -0.226 0.000 0.907 248 L CB 0.156 42.095 42.059 -0.201 0.000 1.164 248 L HN 0.728 nan 8.230 nan 0.000 0.482 249 R N 2.311 122.705 120.500 -0.178 0.000 3.444 249 R HA 0.510 4.850 4.340 0.000 0.000 0.255 249 R C -0.901 175.333 176.300 -0.110 0.000 1.246 249 R CA -0.637 55.387 56.100 -0.126 0.000 0.990 249 R CB 0.528 30.711 30.300 -0.194 0.000 1.503 249 R HN 0.684 nan 8.270 nan 0.000 0.449 250 H N -1.261 117.775 119.070 -0.056 0.000 2.500 250 H HA 0.470 5.026 4.556 0.000 0.000 0.351 250 H C 0.186 175.498 175.328 -0.027 0.000 1.281 250 H CA -0.752 55.269 56.048 -0.045 0.000 1.368 250 H CB 1.153 30.895 29.762 -0.034 0.000 1.616 250 H HN 0.733 nan 8.280 nan 0.000 0.591 251 E N -0.494 119.771 120.200 0.109 0.000 3.332 251 E HA 0.274 4.624 4.350 0.000 0.000 0.315 251 E C -0.060 176.638 176.600 0.164 0.000 0.803 251 E CA 0.616 57.060 56.400 0.074 0.000 1.261 251 E CB 0.441 30.167 29.700 0.043 0.000 2.649 251 E HN 0.543 nan 8.360 nan 0.000 0.554 252 V N -0.693 119.289 119.914 0.112 0.000 0.654 252 V HA -0.189 3.931 4.120 0.000 0.000 0.092 252 V C -0.634 175.494 176.094 0.055 0.000 1.282 252 V CA 0.445 62.793 62.300 0.081 0.000 3.216 252 V CB -0.827 31.050 31.823 0.090 0.000 0.449 252 V HN 0.473 nan 8.190 nan 0.000 0.442 253 L N 0.845 122.107 121.223 0.065 0.000 2.737 253 L HA 0.588 4.928 4.340 0.000 0.000 0.261 253 L C 0.143 177.054 176.870 0.069 0.000 0.949 253 L CA 0.761 55.635 54.840 0.055 0.000 0.952 253 L CB 1.850 43.932 42.059 0.038 0.000 1.337 253 L HN 0.826 nan 8.230 nan 0.000 0.430 254 S N 2.411 118.152 115.700 0.069 0.000 3.799 254 S HA 0.383 4.853 4.470 0.000 0.000 0.170 254 S C 0.859 175.483 174.600 0.040 0.000 0.840 254 S CA -0.411 57.825 58.200 0.061 0.000 1.025 254 S CB 1.103 64.334 63.200 0.053 0.000 1.455 254 S HN 0.507 nan 8.310 nan 0.000 0.804 255 R N 0.814 121.335 120.500 0.035 0.000 2.471 255 R HA 0.409 4.749 4.340 0.000 0.000 0.326 255 R C -0.191 176.142 176.300 0.054 0.000 0.875 255 R CA 0.255 56.372 56.100 0.029 0.000 1.102 255 R CB -0.586 29.714 30.300 0.000 0.000 1.749 255 R HN 0.612 nan 8.270 nan 0.000 0.487 256 Q N 0.000 119.847 119.800 0.079 0.000 2.315 256 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 256 Q CA 0.000 55.908 55.803 0.175 0.000 1.022 256 Q CB 0.000 28.861 28.738 0.204 0.000 1.108 256 Q HN 0.000 nan 8.270 nan 0.000 0.481