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 1tec_1_E DATA FIRST_RESID 1 DATA SEQUENCE YTPNDPYFSS RQYGPQKIQA PQAWDIAEGS GAKIAIVDTG VQSNHPDLAG DATA SEQUENCE KVVGGWDFVD NDSTPQNGNG HGTHCAGIAA AVTNNSTGIA GTAPKASILA DATA SEQUENCE VRVLDNSGSG TWTAVANGIT YAADQGAKVI SLSLGGTVGN SGLQQAVNYA DATA SEQUENCE WNKGSVVVAA AGNAGNTAPN YPAYYSNAIA VASTDQNDNK SSFSTYGSVV DATA SEQUENCE DVAAPGSWIY STYPTSTYAS LSGTSMATPH VAGVAGLLAS QGRSASNIRA DATA SEQUENCE AIENTADKIS GTGTYWAKGR VNAYKAVQY 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.926 175.900 0.044 0.000 1.272 1 Y CA 0.000 58.130 58.100 0.049 0.000 1.940 1 Y CB 0.000 38.522 38.460 0.104 0.000 1.050 2 T N 6.014 120.706 114.554 0.231 0.000 2.744 2 T HA 0.604 4.931 4.350 -0.038 0.000 0.291 2 T C -2.331 172.460 174.700 0.152 0.000 0.957 2 T CA -1.554 60.615 62.100 0.116 0.000 1.002 2 T CB 0.520 69.465 68.868 0.129 0.000 0.919 2 T HN 0.679 nan 8.240 nan 0.000 0.468 3 P HA 0.299 nan 4.420 nan 0.000 0.278 3 P C -0.087 177.144 177.300 -0.114 0.000 1.266 3 P CA -0.624 62.468 63.100 -0.014 0.000 0.807 3 P CB 0.841 32.447 31.700 -0.158 0.000 1.094 4 N N -0.792 117.881 118.700 -0.045 0.000 2.251 4 N HA 0.034 4.751 4.740 -0.038 0.000 0.217 4 N C -0.976 174.511 175.510 -0.040 0.000 1.124 4 N CA -0.345 52.688 53.050 -0.029 0.000 0.843 4 N CB -0.196 38.281 38.487 -0.016 0.000 1.024 4 N HN 0.243 nan 8.380 nan 0.000 0.501 5 D N 2.997 123.359 120.400 -0.063 0.000 2.401 5 D HA 0.051 4.668 4.640 -0.038 0.000 0.254 5 D C -1.109 175.185 176.300 -0.009 0.000 1.192 5 D CA -1.310 52.668 54.000 -0.037 0.000 0.885 5 D CB 1.435 42.238 40.800 0.005 0.000 1.147 5 D HN 0.144 nan 8.370 nan 0.000 0.478 6 P HA -0.216 nan 4.420 nan 0.000 0.216 6 P C 0.672 177.923 177.300 -0.082 0.000 1.150 6 P CA 1.361 64.345 63.100 -0.194 0.000 0.837 6 P CB 0.031 31.463 31.700 -0.446 0.000 0.786 7 Y N -2.564 117.785 120.300 0.081 0.000 2.529 7 Y HA 0.040 4.567 4.550 -0.038 0.000 0.290 7 Y C 2.270 178.303 175.900 0.221 0.000 1.177 7 Y CA -0.581 57.595 58.100 0.128 0.000 1.305 7 Y CB -0.710 37.853 38.460 0.173 0.000 1.047 7 Y HN -0.148 nan 8.280 nan 0.000 0.522 8 F N 1.099 121.160 119.950 0.185 0.000 2.269 8 F HA -0.256 4.247 4.527 -0.039 0.000 0.301 8 F C 2.290 178.167 175.800 0.127 0.000 1.082 8 F CA 1.618 59.712 58.000 0.158 0.000 1.360 8 F CB 0.003 39.086 39.000 0.137 0.000 1.041 8 F HN 0.030 nan 8.300 nan 0.000 0.512 9 S N -2.059 113.789 115.700 0.246 0.000 2.539 9 S HA 0.041 4.488 4.470 -0.038 0.000 0.226 9 S C 1.776 176.407 174.600 0.050 0.000 1.054 9 S CA 0.299 58.551 58.200 0.087 0.000 0.910 9 S CB -0.461 62.837 63.200 0.163 0.000 0.818 9 S HN 0.281 nan 8.310 nan 0.000 0.490 10 S N 1.605 117.365 115.700 0.099 0.000 2.458 10 S HA 0.302 4.749 4.470 -0.038 0.000 0.223 10 S C 1.643 176.239 174.600 -0.007 0.000 1.019 10 S CA -0.099 58.134 58.200 0.055 0.000 0.937 10 S CB -0.114 63.148 63.200 0.103 0.000 0.788 10 S HN 0.471 nan 8.310 nan 0.000 0.511 11 R N -0.354 120.154 120.500 0.014 0.000 2.582 11 R HA 0.319 4.636 4.340 -0.038 0.000 0.285 11 R C -0.284 176.043 176.300 0.045 0.000 0.940 11 R CA -0.020 56.010 56.100 -0.116 0.000 1.072 11 R CB 0.686 30.659 30.300 -0.546 0.000 1.527 11 R HN 0.327 nan 8.270 nan 0.000 0.538 12 Q N -0.117 119.742 119.800 0.098 0.000 2.309 12 Q HA 0.239 4.556 4.340 -0.038 0.000 0.264 12 Q C -0.684 175.338 176.000 0.036 0.000 1.008 12 Q CA -0.456 55.405 55.803 0.097 0.000 0.853 12 Q CB 1.803 30.625 28.738 0.140 0.000 1.314 12 Q HN 0.244 nan 8.270 nan 0.000 0.448 13 Y N -1.096 119.182 120.300 -0.037 0.000 2.459 13 Y HA 0.401 4.928 4.550 -0.039 0.000 0.271 13 Y C 1.350 177.208 175.900 -0.069 0.000 1.063 13 Y CA 0.210 58.251 58.100 -0.098 0.000 1.216 13 Y CB -0.133 38.287 38.460 -0.068 0.000 1.335 13 Y HN 0.668 nan 8.280 nan 0.000 0.550 14 G N 2.540 111.005 108.800 -0.558 0.000 2.459 14 G HA2 -0.179 3.758 3.960 -0.038 0.000 0.217 14 G HA3 -0.179 3.758 3.960 -0.038 0.000 0.217 14 G C -0.637 174.204 174.900 -0.098 0.000 1.183 14 G CA 1.497 46.311 45.100 -0.476 0.000 0.776 14 G HN 0.368 nan 8.290 nan 0.000 0.552 15 P HA -0.071 nan 4.420 nan 0.000 0.216 15 P C 1.698 179.001 177.300 0.006 0.000 1.153 15 P CA 1.359 64.559 63.100 0.167 0.000 0.848 15 P CB -0.055 31.870 31.700 0.376 0.000 0.787 16 Q N -0.483 119.278 119.800 -0.064 0.000 2.123 16 Q HA -0.091 4.226 4.340 -0.038 0.000 0.199 16 Q C 2.180 178.146 176.000 -0.056 0.000 0.966 16 Q CA 1.159 56.898 55.803 -0.106 0.000 0.845 16 Q CB -0.694 27.933 28.738 -0.185 0.000 0.907 16 Q HN 0.076 nan 8.270 nan 0.000 0.439 17 K N 0.893 121.286 120.400 -0.011 0.000 2.044 17 K HA -0.133 4.164 4.320 -0.038 0.000 0.210 17 K C 1.882 178.468 176.600 -0.022 0.000 1.049 17 K CA 1.465 57.757 56.287 0.009 0.000 0.927 17 K CB -0.387 32.160 32.500 0.078 0.000 0.713 17 K HN 0.500 nan 8.250 nan 0.000 0.443 18 I N -1.175 119.374 120.570 -0.035 0.000 3.684 18 I HA 0.026 4.173 4.170 -0.038 0.000 0.304 18 I C -0.254 175.861 176.117 -0.003 0.000 1.278 18 I CA 0.242 61.531 61.300 -0.017 0.000 1.272 18 I CB -0.205 37.794 38.000 -0.003 0.000 1.029 18 I HN 0.120 nan 8.210 nan 0.000 0.458 19 Q N 0.299 120.075 119.800 -0.039 0.000 2.487 19 Q HA -0.248 4.069 4.340 -0.038 0.000 0.279 19 Q C 1.325 177.232 176.000 -0.155 0.000 1.228 19 Q CA 0.436 56.195 55.803 -0.074 0.000 0.873 19 Q CB -1.450 27.307 28.738 0.033 0.000 1.260 19 Q HN 0.828 nan 8.270 nan 0.000 0.471 20 A N -0.291 122.387 122.820 -0.237 0.000 1.968 20 A HA -0.024 4.273 4.320 -0.038 0.000 0.217 20 A C -0.647 176.106 177.584 -1.384 0.000 1.169 20 A CA 1.346 53.123 52.037 -0.433 0.000 0.638 20 A CB -0.528 18.441 19.000 -0.051 0.000 0.812 20 A HN 0.346 nan 8.150 nan 0.000 0.446 21 P HA -0.155 nan 4.420 nan 0.000 0.216 21 P C 1.153 177.979 177.300 -0.790 0.000 1.153 21 P CA 1.411 63.684 63.100 -1.379 0.000 0.848 21 P CB -0.066 31.215 31.700 -0.699 0.000 0.787 22 Q N -0.524 118.909 119.800 -0.612 0.000 2.167 22 Q HA -0.053 4.264 4.340 -0.038 0.000 0.202 22 Q C 2.165 177.876 176.000 -0.482 0.000 0.970 22 Q CA 1.785 57.197 55.803 -0.652 0.000 0.855 22 Q CB -1.191 26.894 28.738 -1.088 0.000 0.911 22 Q HN 0.189 nan 8.270 nan 0.000 0.438 23 A N -0.220 122.445 122.820 -0.258 0.000 1.970 23 A HA -0.099 4.198 4.320 -0.038 0.000 0.216 23 A C 1.156 178.809 177.584 0.116 0.000 1.170 23 A CA 0.617 52.708 52.037 0.091 0.000 0.645 23 A CB -0.698 18.377 19.000 0.125 0.000 0.816 23 A HN 0.461 nan 8.150 nan 0.000 0.447 24 W N 1.218 122.503 121.300 -0.026 0.000 2.424 24 W HA -0.075 4.560 4.660 -0.041 0.000 0.264 24 W C 0.699 177.286 176.519 0.112 0.000 1.229 24 W CA 0.704 58.031 57.345 -0.030 0.000 1.208 24 W CB -0.908 28.356 29.460 -0.327 0.000 1.127 24 W HN 0.394 nan 8.180 nan 0.000 0.588 25 D N -0.599 119.941 120.400 0.234 0.000 2.347 25 D HA 0.008 4.625 4.640 -0.038 0.000 0.215 25 D C 2.011 178.421 176.300 0.185 0.000 0.976 25 D CA 0.943 55.072 54.000 0.215 0.000 0.884 25 D CB 0.100 40.973 40.800 0.123 0.000 0.915 25 D HN 0.241 nan 8.370 nan 0.000 0.526 26 I N -0.545 120.142 120.570 0.195 0.000 3.718 26 I HA 0.233 4.380 4.170 -0.038 0.000 0.297 26 I C 0.626 176.838 176.117 0.158 0.000 1.220 26 I CA 0.016 61.417 61.300 0.170 0.000 1.381 26 I CB 0.590 38.701 38.000 0.186 0.000 1.238 26 I HN -0.178 nan 8.210 nan 0.000 0.448 27 A N 0.554 123.487 122.820 0.188 0.000 2.566 27 A HA 0.582 4.879 4.320 -0.038 0.000 0.297 27 A C -0.338 177.372 177.584 0.210 0.000 1.059 27 A CA -0.340 51.796 52.037 0.165 0.000 0.691 27 A CB 1.498 20.582 19.000 0.140 0.000 1.282 27 A HN 0.161 nan 8.150 nan 0.000 0.401 28 E N 0.451 120.739 120.200 0.148 0.000 2.702 28 E HA 0.339 4.666 4.350 -0.038 0.000 0.225 28 E C 0.679 177.292 176.600 0.022 0.000 0.942 28 E CA 0.357 56.819 56.400 0.103 0.000 1.210 28 E CB 1.029 30.785 29.700 0.093 0.000 1.143 28 E HN 1.914 nan 8.360 nan 0.000 0.544 29 G N 2.326 111.156 108.800 0.049 0.000 2.248 29 G HA2 -0.242 3.695 3.960 -0.038 0.000 0.252 29 G HA3 -0.242 3.695 3.960 -0.038 0.000 0.252 29 G C -0.015 174.892 174.900 0.012 0.000 1.085 29 G CA 0.528 45.645 45.100 0.028 0.000 0.845 29 G HN 0.156 nan 8.290 nan 0.000 0.494 30 S N 0.064 115.776 115.700 0.020 0.000 2.411 30 S HA 0.536 4.983 4.470 -0.038 0.000 0.304 30 S C 1.505 176.111 174.600 0.010 0.000 1.098 30 S CA 1.112 59.320 58.200 0.012 0.000 1.068 30 S CB 0.076 63.288 63.200 0.021 0.000 1.032 30 S HN 2.182 nan 8.310 nan 0.000 0.511 31 G N 3.632 112.434 108.800 0.004 0.000 2.295 31 G HA2 -0.080 3.857 3.960 -0.038 0.000 0.287 31 G HA3 -0.080 3.857 3.960 -0.038 0.000 0.287 31 G C 0.055 174.958 174.900 0.005 0.000 1.055 31 G CA 0.093 45.195 45.100 0.004 0.000 0.922 31 G HN 1.255 nan 8.290 nan 0.000 0.503 32 A N -0.270 122.555 122.820 0.007 0.000 2.318 32 A HA 0.828 5.125 4.320 -0.038 0.000 0.324 32 A C 0.105 177.694 177.584 0.008 0.000 1.170 32 A CA -0.259 51.783 52.037 0.008 0.000 0.810 32 A CB 1.255 20.264 19.000 0.016 0.000 1.198 32 A HN 0.631 nan 8.150 nan 0.000 0.484 33 K N 2.772 123.177 120.400 0.008 0.000 2.244 33 K HA 0.682 4.979 4.320 -0.038 0.000 0.260 33 K C -1.501 175.111 176.600 0.021 0.000 0.951 33 K CA -0.427 55.868 56.287 0.013 0.000 0.826 33 K CB 0.910 33.416 32.500 0.010 0.000 1.108 33 K HN 0.662 nan 8.250 nan 0.000 0.433 34 I N 3.634 124.221 120.570 0.028 0.000 2.355 34 I HA 0.288 4.435 4.170 -0.038 0.000 0.288 34 I C -0.253 175.897 176.117 0.054 0.000 0.999 34 I CA -0.779 60.544 61.300 0.038 0.000 1.163 34 I CB 1.836 39.853 38.000 0.028 0.000 1.316 34 I HN 0.674 nan 8.210 nan 0.000 0.454 35 A N 8.025 130.887 122.820 0.070 0.000 2.302 35 A HA 0.505 4.802 4.320 -0.038 0.000 0.295 35 A C -0.037 177.608 177.584 0.101 0.000 1.235 35 A CA -0.408 51.688 52.037 0.099 0.000 0.876 35 A CB 0.007 19.075 19.000 0.114 0.000 1.133 35 A HN 0.563 nan 8.150 nan 0.000 0.533 36 I N 4.879 125.508 120.570 0.098 0.000 2.243 36 I HA 0.065 4.212 4.170 -0.038 0.000 0.297 36 I C 0.102 176.294 176.117 0.124 0.000 1.161 36 I CA -0.076 61.282 61.300 0.096 0.000 1.298 36 I CB 0.064 38.105 38.000 0.068 0.000 1.475 36 I HN 0.274 nan 8.210 nan 0.000 0.561 37 V N 6.513 126.508 119.914 0.134 0.000 2.364 37 V HA 0.190 4.287 4.120 -0.038 0.000 0.252 37 V C 0.503 176.669 176.094 0.121 0.000 1.075 37 V CA 0.459 62.842 62.300 0.139 0.000 1.033 37 V CB -0.007 31.898 31.823 0.138 0.000 1.116 37 V HN 0.716 nan 8.190 nan 0.000 0.488 38 D N 2.421 122.887 120.400 0.109 0.000 3.650 38 D HA 0.098 4.715 4.640 -0.038 0.000 0.341 38 D C 1.088 177.422 176.300 0.058 0.000 1.479 38 D CA 0.389 54.446 54.000 0.096 0.000 0.963 38 D CB 1.636 42.527 40.800 0.152 0.000 1.449 38 D HN 0.399 nan 8.370 nan 0.000 0.601 39 T N -0.913 113.671 114.554 0.050 0.000 3.148 39 T HA 0.473 4.800 4.350 -0.038 0.000 0.253 39 T C 1.025 175.726 174.700 0.002 0.000 1.134 39 T CA 0.911 63.016 62.100 0.008 0.000 1.051 39 T CB 0.071 68.938 68.868 -0.003 0.000 0.959 39 T HN 0.846 nan 8.240 nan 0.000 0.525 40 G N 0.144 108.956 108.800 0.021 0.000 2.603 40 G HA2 0.121 4.058 3.960 -0.038 0.000 0.686 40 G HA3 0.121 4.058 3.960 -0.038 0.000 0.686 40 G C -1.113 173.783 174.900 -0.006 0.000 1.286 40 G CA -0.650 44.452 45.100 0.003 0.000 0.871 40 G HN 0.637 nan 8.290 nan 0.000 0.568 41 V N 0.559 120.463 119.914 -0.016 0.000 2.555 41 V HA 0.579 4.676 4.120 -0.038 0.000 0.302 41 V C 0.710 176.782 176.094 -0.036 0.000 1.038 41 V CA -0.521 61.764 62.300 -0.024 0.000 0.887 41 V CB 1.812 33.630 31.823 -0.008 0.000 0.991 41 V HN 0.896 nan 8.190 nan 0.000 0.434 42 Q N 2.090 121.866 119.800 -0.041 0.000 2.359 42 Q HA 0.083 4.400 4.340 -0.038 0.000 0.249 42 Q C 1.047 177.052 176.000 0.008 0.000 1.181 42 Q CA 0.119 55.909 55.803 -0.022 0.000 0.897 42 Q CB 0.725 29.462 28.738 -0.001 0.000 1.424 42 Q HN 0.998 nan 8.270 nan 0.000 0.478 43 S N 2.344 118.039 115.700 -0.008 0.000 2.496 43 S HA -0.068 4.379 4.470 -0.038 0.000 0.224 43 S C 0.870 175.472 174.600 0.004 0.000 0.996 43 S CA 0.416 58.617 58.200 0.000 0.000 0.927 43 S CB 0.030 63.224 63.200 -0.011 0.000 0.774 43 S HN 0.765 nan 8.310 nan 0.000 0.524 44 N N 1.158 119.853 118.700 -0.009 0.000 2.295 44 N HA -0.021 4.696 4.740 -0.038 0.000 0.221 44 N C -0.105 175.377 175.510 -0.048 0.000 1.129 44 N CA -0.307 52.729 53.050 -0.024 0.000 0.836 44 N CB -0.770 37.694 38.487 -0.038 0.000 1.040 44 N HN 0.442 nan 8.380 nan 0.000 0.494 45 H N 2.375 121.415 119.070 -0.050 0.000 2.929 45 H HA 0.126 4.660 4.556 -0.037 0.000 0.317 45 H C -1.482 173.829 175.328 -0.029 0.000 1.031 45 H CA -1.130 54.882 56.048 -0.061 0.000 1.466 45 H CB 1.523 31.229 29.762 -0.094 0.000 1.482 45 H HN -0.047 nan 8.280 nan 0.000 0.561 46 P HA -0.152 nan 4.420 nan 0.000 0.217 46 P C 0.877 178.258 177.300 0.136 0.000 1.148 46 P CA 1.397 64.490 63.100 -0.012 0.000 0.828 46 P CB 0.359 32.046 31.700 -0.023 0.000 0.783 47 D N -2.325 118.293 120.400 0.363 0.000 2.349 47 D HA 0.005 4.622 4.640 -0.038 0.000 0.215 47 D C 1.329 177.717 176.300 0.146 0.000 1.016 47 D CA 0.307 54.472 54.000 0.275 0.000 0.870 47 D CB -0.264 40.754 40.800 0.364 0.000 0.917 47 D HN -0.059 nan 8.370 nan 0.000 0.524 48 L N 0.277 121.592 121.223 0.153 0.000 2.556 48 L HA 0.436 4.753 4.340 -0.038 0.000 0.226 48 L C 0.584 177.480 176.870 0.043 0.000 1.089 48 L CA 0.073 54.951 54.840 0.064 0.000 0.864 48 L CB -0.655 41.440 42.059 0.060 0.000 1.067 48 L HN -0.091 nan 8.230 nan 0.000 0.477 49 A N 0.375 123.222 122.820 0.046 0.000 2.538 49 A HA 0.215 4.512 4.320 -0.038 0.000 0.282 49 A C 1.661 179.250 177.584 0.009 0.000 0.945 49 A CA 1.154 53.203 52.037 0.020 0.000 1.041 49 A CB -1.191 17.819 19.000 0.017 0.000 0.791 49 A HN 0.982 nan 8.150 nan 0.000 0.445 50 G N 2.083 110.886 108.800 0.005 0.000 2.199 50 G HA2 -0.275 3.662 3.960 -0.038 0.000 0.254 50 G HA3 -0.275 3.662 3.960 -0.038 0.000 0.254 50 G C 1.068 175.969 174.900 0.001 0.000 0.982 50 G CA 0.796 45.896 45.100 0.001 0.000 0.632 50 G HN 0.714 nan 8.290 nan 0.000 0.529 51 K N 0.134 120.535 120.400 0.002 0.000 2.067 51 K HA 0.213 4.510 4.320 -0.038 0.000 0.203 51 K C 1.568 178.172 176.600 0.007 0.000 1.048 51 K CA 0.950 57.237 56.287 -0.000 0.000 0.954 51 K CB -0.499 31.998 32.500 -0.006 0.000 0.737 51 K HN 0.399 nan 8.250 nan 0.000 0.444 52 V N 4.418 124.338 119.914 0.010 0.000 2.382 52 V HA -0.041 4.056 4.120 -0.038 0.000 0.250 52 V C 1.376 177.484 176.094 0.023 0.000 1.069 52 V CA -0.051 62.260 62.300 0.019 0.000 1.130 52 V CB -0.266 31.565 31.823 0.014 0.000 1.165 52 V HN 0.094 nan 8.190 nan 0.000 0.483 53 V N 2.687 122.619 119.914 0.030 0.000 3.535 53 V HA 0.404 4.501 4.120 -0.038 0.000 0.276 53 V C 1.025 177.154 176.094 0.058 0.000 1.227 53 V CA 0.330 62.652 62.300 0.037 0.000 1.209 53 V CB -1.797 30.046 31.823 0.032 0.000 0.969 53 V HN 1.363 nan 8.190 nan 0.000 0.469 54 G N -1.315 107.522 108.800 0.061 0.000 2.750 54 G HA2 0.331 4.268 3.960 -0.038 0.000 0.686 54 G HA3 0.331 4.268 3.960 -0.038 0.000 0.686 54 G C 0.065 175.058 174.900 0.156 0.000 1.395 54 G CA -0.251 44.898 45.100 0.082 0.000 0.918 54 G HN 1.460 nan 8.290 nan 0.000 0.594 55 G N 0.087 108.989 108.800 0.171 0.000 3.310 55 G HA2 0.743 4.680 3.960 -0.038 0.000 0.174 55 G HA3 0.743 4.680 3.960 -0.038 0.000 0.174 55 G C -0.844 174.181 174.900 0.208 0.000 1.097 55 G CA 0.226 45.533 45.100 0.345 0.000 0.795 55 G HN 1.493 nan 8.290 nan 0.000 0.670 56 W N 1.112 122.361 121.300 -0.084 0.000 3.573 56 W HA 0.373 5.008 4.660 -0.041 0.000 0.306 56 W C -1.939 174.405 176.519 -0.292 0.000 1.227 56 W CA -0.624 56.485 57.345 -0.394 0.000 1.212 56 W CB 2.034 30.861 29.460 -1.055 0.000 1.331 56 W HN 0.418 nan 8.180 nan 0.000 0.524 57 D N 3.845 123.793 120.400 -0.754 0.000 2.352 57 D HA 0.130 4.747 4.640 -0.038 0.000 0.245 57 D C 0.209 176.357 176.300 -0.253 0.000 1.224 57 D CA 0.018 53.800 54.000 -0.363 0.000 0.879 57 D CB 0.198 40.771 40.800 -0.378 0.000 1.057 57 D HN 0.218 nan 8.370 nan 0.000 0.491 58 F N 2.852 122.840 119.950 0.065 0.000 2.692 58 F HA 0.013 4.522 4.527 -0.030 0.000 0.303 58 F C 1.770 177.606 175.800 0.060 0.000 1.114 58 F CA -0.327 57.754 58.000 0.135 0.000 1.361 58 F CB 0.411 39.479 39.000 0.113 0.000 1.063 58 F HN 0.326 nan 8.300 nan 0.000 0.550 59 V N -0.645 119.354 119.914 0.142 0.000 2.743 59 V HA 0.053 4.150 4.120 -0.038 0.000 0.237 59 V C 0.864 176.976 176.094 0.031 0.000 1.113 59 V CA 1.120 63.465 62.300 0.074 0.000 1.141 59 V CB 0.057 31.903 31.823 0.039 0.000 0.873 59 V HN 0.196 nan 8.190 nan 0.000 0.486 60 D N -0.179 120.214 120.400 -0.012 0.000 2.755 60 D HA 0.207 4.824 4.640 -0.038 0.000 0.257 60 D C 0.093 176.371 176.300 -0.037 0.000 1.291 60 D CA -0.588 53.398 54.000 -0.024 0.000 0.836 60 D CB -1.555 39.224 40.800 -0.036 0.000 1.059 60 D HN 0.562 nan 8.370 nan 0.000 0.486 61 N N 1.504 120.201 118.700 -0.005 0.000 2.717 61 N HA -0.181 4.536 4.740 -0.038 0.000 0.298 61 N C -1.170 174.334 175.510 -0.010 0.000 1.128 61 N CA 1.626 54.700 53.050 0.040 0.000 0.778 61 N CB -0.362 38.169 38.487 0.074 0.000 0.972 61 N HN 0.738 nan 8.380 nan 0.000 0.573 62 D N -2.942 117.327 120.400 -0.220 0.000 2.838 62 D HA 0.408 5.025 4.640 -0.038 0.000 0.334 62 D C -0.153 175.360 176.300 -1.312 0.000 1.315 62 D CA -0.812 52.925 54.000 -0.439 0.000 0.917 62 D CB 0.264 40.892 40.800 -0.286 0.000 1.435 62 D HN -0.109 nan 8.370 nan 0.000 0.517 63 S N -1.653 113.387 115.700 -1.099 0.000 2.540 63 S HA 0.234 4.681 4.470 -0.038 0.000 0.218 63 S C -0.067 174.143 174.600 -0.650 0.000 0.977 63 S CA 0.224 57.674 58.200 -1.250 0.000 0.918 63 S CB -0.325 62.469 63.200 -0.676 0.000 0.806 63 S HN 0.582 nan 8.310 nan 0.000 0.496 64 T N 1.971 116.231 114.554 -0.491 0.000 2.963 64 T HA 0.430 4.757 4.350 -0.038 0.000 0.343 64 T C -2.998 171.547 174.700 -0.259 0.000 1.146 64 T CA -2.189 59.737 62.100 -0.291 0.000 1.016 64 T CB 1.469 70.219 68.868 -0.197 0.000 1.046 64 T HN -0.061 nan 8.240 nan 0.000 0.496 65 P HA 0.098 nan 4.420 nan 0.000 0.230 65 P C 0.130 177.376 177.300 -0.090 0.000 1.791 65 P CA -0.167 62.847 63.100 -0.143 0.000 1.020 65 P CB 0.118 31.767 31.700 -0.086 0.000 1.977 66 Q N 1.700 121.441 119.800 -0.098 0.000 2.249 66 Q HA 0.224 4.541 4.340 -0.038 0.000 0.226 66 Q C -0.867 175.094 176.000 -0.065 0.000 0.983 66 Q CA -0.205 55.551 55.803 -0.077 0.000 0.930 66 Q CB 0.588 29.277 28.738 -0.081 0.000 1.193 66 Q HN 0.028 nan 8.270 nan 0.000 0.508 67 N N -0.268 118.392 118.700 -0.067 0.000 2.511 67 N HA 0.325 5.042 4.740 -0.038 0.000 0.249 67 N C 0.093 175.552 175.510 -0.085 0.000 0.971 67 N CA 0.101 53.107 53.050 -0.073 0.000 0.938 67 N CB 1.126 39.562 38.487 -0.084 0.000 1.131 67 N HN 0.790 nan 8.380 nan 0.000 0.505 68 G N 2.587 111.345 108.800 -0.071 0.000 2.777 68 G HA2 -0.140 3.797 3.960 -0.038 0.000 0.211 68 G HA3 -0.140 3.797 3.960 -0.038 0.000 0.211 68 G C 1.094 175.955 174.900 -0.066 0.000 1.149 68 G CA -0.058 45.003 45.100 -0.064 0.000 0.785 68 G HN 0.601 nan 8.290 nan 0.000 0.536 69 N N 0.018 118.674 118.700 -0.073 0.000 2.414 69 N HA 0.147 4.865 4.740 -0.038 0.000 0.189 69 N C 1.761 177.196 175.510 -0.126 0.000 1.039 69 N CA 1.612 54.627 53.050 -0.060 0.000 0.889 69 N CB 0.445 38.913 38.487 -0.031 0.000 1.085 69 N HN 0.288 nan 8.380 nan 0.000 0.442 70 G N 0.261 108.930 108.800 -0.218 0.000 2.428 70 G HA2 -0.224 3.713 3.960 -0.038 0.000 0.199 70 G HA3 -0.224 3.713 3.960 -0.038 0.000 0.199 70 G C 0.929 175.717 174.900 -0.187 0.000 1.005 70 G CA 0.444 45.201 45.100 -0.572 0.000 0.671 70 G HN 0.550 nan 8.290 nan 0.000 0.485 71 H N 1.626 120.664 119.070 -0.054 0.000 2.321 71 H HA -0.051 4.479 4.556 -0.043 0.000 0.300 71 H C 2.649 177.998 175.328 0.035 0.000 1.087 71 H CA 2.778 58.845 56.048 0.032 0.000 1.319 71 H CB -0.718 29.045 29.762 0.001 0.000 1.379 71 H HN 0.438 nan 8.280 nan 0.000 0.501 72 G N -0.617 108.279 108.800 0.161 0.000 2.422 72 G HA2 -0.229 3.708 3.960 -0.038 0.000 0.218 72 G HA3 -0.229 3.708 3.960 -0.038 0.000 0.218 72 G C 1.742 176.643 174.900 0.001 0.000 1.146 72 G CA 1.274 46.428 45.100 0.090 0.000 0.769 72 G HN 0.469 nan 8.290 nan 0.000 0.547 73 T N -0.448 114.081 114.554 -0.042 0.000 2.896 73 T HA -0.015 4.312 4.350 -0.038 0.000 0.263 73 T C 2.009 176.653 174.700 -0.093 0.000 1.050 73 T CA 0.823 62.868 62.100 -0.092 0.000 1.140 73 T CB -0.338 68.439 68.868 -0.151 0.000 0.877 73 T HN 0.323 nan 8.240 nan 0.000 0.457 74 H N 0.671 119.684 119.070 -0.095 0.000 2.319 74 H HA -0.132 4.400 4.556 -0.039 0.000 0.297 74 H C 2.236 177.489 175.328 -0.124 0.000 1.097 74 H CA 1.734 57.746 56.048 -0.061 0.000 1.285 74 H CB -0.450 29.333 29.762 0.035 0.000 1.368 74 H HN 0.355 nan 8.280 nan 0.000 0.495 75 C N 0.494 119.781 119.300 -0.021 0.000 2.457 75 C HA 0.099 4.536 4.460 -0.038 0.000 0.278 75 C C 3.180 178.129 174.990 -0.069 0.000 1.309 75 C CA 0.595 59.576 59.018 -0.062 0.000 1.735 75 C CB -1.106 26.585 27.740 -0.082 0.000 1.992 75 C HN 0.675 nan 8.230 nan 0.000 0.493 76 A N 1.371 124.155 122.820 -0.060 0.000 1.917 76 A HA -0.044 4.253 4.320 -0.038 0.000 0.219 76 A C 2.357 179.885 177.584 -0.094 0.000 1.182 76 A CA 2.326 54.326 52.037 -0.061 0.000 0.633 76 A CB -1.362 17.608 19.000 -0.051 0.000 0.819 76 A HN 0.552 nan 8.150 nan 0.000 0.448 77 G N 0.166 108.881 108.800 -0.142 0.000 2.545 77 G HA2 -0.277 3.660 3.960 -0.038 0.000 0.217 77 G HA3 -0.277 3.660 3.960 -0.038 0.000 0.217 77 G C 1.531 176.350 174.900 -0.135 0.000 1.218 77 G CA 1.283 46.283 45.100 -0.167 0.000 0.787 77 G HN 0.505 nan 8.290 nan 0.000 0.571 78 I N 1.544 122.010 120.570 -0.173 0.000 2.151 78 I HA -0.261 3.886 4.170 -0.038 0.000 0.243 78 I C 3.322 179.323 176.117 -0.193 0.000 1.080 78 I CA 1.241 62.405 61.300 -0.226 0.000 1.339 78 I CB -0.330 37.480 38.000 -0.317 0.000 1.039 78 I HN 0.275 nan 8.210 nan 0.000 0.409 79 A N 0.311 123.047 122.820 -0.139 0.000 1.877 79 A HA 0.148 4.445 4.320 -0.038 0.000 0.216 79 A C 1.655 179.203 177.584 -0.061 0.000 1.186 79 A CA 1.843 53.831 52.037 -0.082 0.000 0.620 79 A CB -0.361 18.610 19.000 -0.048 0.000 0.822 79 A HN 0.497 nan 8.150 nan 0.000 0.443 80 A N -1.943 120.835 122.820 -0.069 0.000 3.367 80 A HA 0.622 4.919 4.320 -0.038 0.000 0.208 80 A C 0.256 177.795 177.584 -0.074 0.000 1.043 80 A CA 0.272 52.264 52.037 -0.074 0.000 1.079 80 A CB -0.741 18.227 19.000 -0.053 0.000 1.314 80 A HN 1.321 nan 8.150 nan 0.000 0.668 81 A N 0.043 122.819 122.820 -0.073 0.000 2.425 81 A HA 0.519 4.816 4.320 -0.038 0.000 0.242 81 A C 0.585 178.131 177.584 -0.063 0.000 1.077 81 A CA 0.016 52.023 52.037 -0.049 0.000 0.781 81 A CB 0.059 19.050 19.000 -0.016 0.000 1.020 81 A HN 1.179 nan 8.150 nan 0.000 0.494 82 V N 2.634 122.530 119.914 -0.028 0.000 2.475 82 V HA 0.109 4.206 4.120 -0.038 0.000 0.292 82 V C 0.790 176.851 176.094 -0.055 0.000 1.003 82 V CA 0.583 62.861 62.300 -0.037 0.000 1.120 82 V CB -0.384 31.439 31.823 -0.000 0.000 0.937 82 V HN 0.863 nan 8.190 nan 0.000 0.476 83 T N 4.956 119.439 114.554 -0.118 0.000 2.867 83 T HA 0.390 4.717 4.350 -0.038 0.000 0.282 83 T C 0.687 175.345 174.700 -0.070 0.000 1.000 83 T CA -0.225 61.784 62.100 -0.152 0.000 1.042 83 T CB 0.678 69.312 68.868 -0.391 0.000 0.973 83 T HN 0.822 nan 8.240 nan 0.000 0.465 84 N N 2.127 120.806 118.700 -0.034 0.000 2.862 84 N HA -0.174 4.543 4.740 -0.038 0.000 0.246 84 N C -0.013 175.481 175.510 -0.027 0.000 1.111 84 N CA 1.017 54.072 53.050 0.007 0.000 0.688 84 N CB -1.556 36.984 38.487 0.088 0.000 1.018 84 N HN 0.924 nan 8.380 nan 0.000 0.556 85 N N -2.032 116.651 118.700 -0.028 0.000 2.377 85 N HA 0.249 4.966 4.740 -0.038 0.000 0.259 85 N C -0.290 175.204 175.510 -0.027 0.000 1.332 85 N CA 0.090 53.124 53.050 -0.026 0.000 0.877 85 N CB 0.543 39.020 38.487 -0.017 0.000 1.299 85 N HN 0.087 nan 8.380 nan 0.000 0.501 86 S N -1.235 114.441 115.700 -0.040 0.000 3.319 86 S HA -0.191 4.256 4.470 -0.038 0.000 0.319 86 S C -0.240 174.315 174.600 -0.075 0.000 1.236 86 S CA 1.532 59.698 58.200 -0.057 0.000 0.964 86 S CB -2.017 61.156 63.200 -0.044 0.000 1.040 86 S HN 0.708 nan 8.310 nan 0.000 0.620 87 T N 0.236 114.756 114.554 -0.058 0.000 2.861 87 T HA 0.636 4.963 4.350 -0.038 0.000 0.287 87 T C 1.186 175.852 174.700 -0.057 0.000 1.003 87 T CA -0.020 62.055 62.100 -0.042 0.000 0.977 87 T CB 1.759 70.660 68.868 0.055 0.000 0.996 87 T HN 0.925 nan 8.240 nan 0.000 0.448 88 G N 3.044 111.714 108.800 -0.217 0.000 2.686 88 G HA2 -0.266 3.671 3.960 -0.038 0.000 0.329 88 G HA3 -0.266 3.671 3.960 -0.038 0.000 0.329 88 G C -0.214 174.699 174.900 0.023 0.000 1.187 88 G CA 0.788 45.723 45.100 -0.275 0.000 0.965 88 G HN 0.798 nan 8.290 nan 0.000 0.549 89 I N 1.248 121.933 120.570 0.191 0.000 2.828 89 I HA 0.723 4.870 4.170 -0.038 0.000 0.302 89 I C 0.640 176.844 176.117 0.145 0.000 1.101 89 I CA 0.107 61.549 61.300 0.236 0.000 1.031 89 I CB 2.001 40.157 38.000 0.260 0.000 1.231 89 I HN 1.006 nan 8.210 nan 0.000 0.427 90 A N 3.061 125.990 122.820 0.182 0.000 2.304 90 A HA 0.830 5.127 4.320 -0.038 0.000 0.271 90 A C 0.070 177.727 177.584 0.120 0.000 1.091 90 A CA 0.091 52.186 52.037 0.096 0.000 0.812 90 A CB 0.339 19.430 19.000 0.152 0.000 1.056 90 A HN 0.828 nan 8.150 nan 0.000 0.489 91 G N -1.103 107.681 108.800 -0.027 0.000 2.569 91 G HA2 0.470 4.407 3.960 -0.038 0.000 0.300 91 G HA3 0.470 4.407 3.960 -0.038 0.000 0.300 91 G C 0.499 175.414 174.900 0.025 0.000 1.269 91 G CA 0.341 45.432 45.100 -0.015 0.000 0.959 91 G HN 0.572 nan 8.290 nan 0.000 0.478 92 T N 0.624 115.229 114.554 0.084 0.000 2.708 92 T HA 0.060 4.387 4.350 -0.038 0.000 0.266 92 T C 1.365 176.152 174.700 0.145 0.000 1.037 92 T CA 1.723 63.957 62.100 0.223 0.000 1.146 92 T CB -0.084 68.870 68.868 0.142 0.000 0.865 92 T HN 0.842 nan 8.240 nan 0.000 0.435 93 A N 1.727 124.533 122.820 -0.022 0.000 2.508 93 A HA 0.598 4.895 4.320 -0.038 0.000 0.336 93 A C -1.870 175.594 177.584 -0.200 0.000 1.360 93 A CA -1.554 50.434 52.037 -0.080 0.000 0.841 93 A CB 0.916 19.913 19.000 -0.005 0.000 1.136 93 A HN 0.089 nan 8.150 nan 0.000 0.489 94 P HA -0.154 nan 4.420 nan 0.000 0.216 94 P C 0.780 177.964 177.300 -0.194 0.000 1.150 94 P CA 1.409 64.267 63.100 -0.402 0.000 0.837 94 P CB 0.234 31.564 31.700 -0.616 0.000 0.786 95 K N -1.047 119.274 120.400 -0.132 0.000 2.570 95 K HA 0.400 4.697 4.320 -0.038 0.000 0.210 95 K C 0.140 176.716 176.600 -0.039 0.000 1.048 95 K CA -0.343 55.906 56.287 -0.064 0.000 1.167 95 K CB 0.385 32.864 32.500 -0.034 0.000 0.892 95 K HN 0.064 nan 8.250 nan 0.000 0.480 96 A N 1.094 123.887 122.820 -0.045 0.000 2.325 96 A HA 0.489 4.786 4.320 -0.038 0.000 0.333 96 A C 0.091 177.664 177.584 -0.018 0.000 1.155 96 A CA -0.621 51.403 52.037 -0.021 0.000 0.814 96 A CB 0.953 19.945 19.000 -0.012 0.000 1.206 96 A HN 0.202 nan 8.150 nan 0.000 0.482 97 S N 0.958 116.655 115.700 -0.005 0.000 2.646 97 S HA 0.749 5.197 4.470 -0.038 0.000 0.276 97 S C -0.297 174.309 174.600 0.010 0.000 1.222 97 S CA -0.493 57.708 58.200 0.002 0.000 1.014 97 S CB 0.668 63.872 63.200 0.008 0.000 0.991 97 S HN 0.512 nan 8.310 nan 0.000 0.533 98 I N 1.395 121.974 120.570 0.015 0.000 2.412 98 I HA 0.361 4.508 4.170 -0.038 0.000 0.296 98 I C -0.837 175.309 176.117 0.049 0.000 0.987 98 I CA -0.877 60.440 61.300 0.028 0.000 1.180 98 I CB 1.632 39.642 38.000 0.018 0.000 1.340 98 I HN 0.505 nan 8.210 nan 0.000 0.455 99 L N 6.284 127.549 121.223 0.070 0.000 2.262 99 L HA 0.565 4.882 4.340 -0.038 0.000 0.288 99 L C 0.093 177.041 176.870 0.131 0.000 1.035 99 L CA -0.068 54.839 54.840 0.113 0.000 0.820 99 L CB 1.124 43.254 42.059 0.118 0.000 1.204 99 L HN 0.689 nan 8.230 nan 0.000 0.424 100 A N 5.261 128.156 122.820 0.124 0.000 2.269 100 A HA 0.628 4.925 4.320 -0.038 0.000 0.302 100 A C -0.734 176.945 177.584 0.158 0.000 1.266 100 A CA -0.405 51.697 52.037 0.108 0.000 0.894 100 A CB 0.358 19.391 19.000 0.054 0.000 1.147 100 A HN 0.447 nan 8.150 nan 0.000 0.537 101 V N 4.405 124.432 119.914 0.188 0.000 2.325 101 V HA 0.314 4.411 4.120 -0.038 0.000 0.280 101 V C 0.426 176.638 176.094 0.197 0.000 1.016 101 V CA -0.529 61.929 62.300 0.263 0.000 0.818 101 V CB 0.929 32.971 31.823 0.365 0.000 1.019 101 V HN 0.930 nan 8.190 nan 0.000 0.434 102 R N 3.734 124.325 120.500 0.151 0.000 2.248 102 R HA 0.368 4.685 4.340 -0.038 0.000 0.337 102 R C 0.640 177.037 176.300 0.162 0.000 1.085 102 R CA 0.005 56.164 56.100 0.097 0.000 0.934 102 R CB 1.091 31.400 30.300 0.015 0.000 1.034 102 R HN 0.677 nan 8.270 nan 0.000 0.465 103 V N 2.693 122.680 119.914 0.121 0.000 3.645 103 V HA 0.320 4.417 4.120 -0.038 0.000 0.275 103 V C 0.107 176.217 176.094 0.027 0.000 1.356 103 V CA -0.061 62.298 62.300 0.099 0.000 1.051 103 V CB 0.048 31.910 31.823 0.064 0.000 0.828 103 V HN 0.449 nan 8.190 nan 0.000 0.441 104 L N 2.368 123.592 121.223 0.002 0.000 2.342 104 L HA 0.612 4.929 4.340 -0.038 0.000 0.271 104 L C -0.161 176.687 176.870 -0.038 0.000 1.008 104 L CA -0.811 54.001 54.840 -0.047 0.000 0.818 104 L CB 1.871 43.879 42.059 -0.086 0.000 1.296 104 L HN 0.296 nan 8.230 nan 0.000 0.427 105 D N 0.481 120.851 120.400 -0.050 0.000 2.453 105 D HA 0.038 4.655 4.640 -0.038 0.000 0.282 105 D C 0.414 176.685 176.300 -0.048 0.000 1.222 105 D CA -0.380 53.595 54.000 -0.041 0.000 1.079 105 D CB 0.332 41.108 40.800 -0.039 0.000 1.128 105 D HN 0.297 nan 8.370 nan 0.000 0.568 106 N N -1.177 117.498 118.700 -0.043 0.000 2.381 106 N HA -0.101 4.616 4.740 -0.038 0.000 0.182 106 N C 1.175 176.661 175.510 -0.041 0.000 1.025 106 N CA 1.112 54.137 53.050 -0.041 0.000 0.888 106 N CB -0.199 38.267 38.487 -0.034 0.000 0.965 106 N HN 0.504 nan 8.380 nan 0.000 0.438 107 S N -1.678 113.994 115.700 -0.047 0.000 2.568 107 S HA 0.363 4.810 4.470 -0.038 0.000 0.232 107 S C 1.143 175.702 174.600 -0.069 0.000 0.975 107 S CA 0.076 58.248 58.200 -0.047 0.000 0.949 107 S CB 0.173 63.347 63.200 -0.042 0.000 0.829 107 S HN 0.306 nan 8.310 nan 0.000 0.479 108 G N 0.937 109.683 108.800 -0.090 0.000 2.176 108 G HA2 -0.223 3.714 3.960 -0.038 0.000 0.252 108 G HA3 -0.223 3.714 3.960 -0.038 0.000 0.252 108 G C 0.017 174.826 174.900 -0.151 0.000 1.024 108 G CA 0.181 45.196 45.100 -0.141 0.000 0.755 108 G HN 0.921 nan 8.290 nan 0.000 0.507 109 S N -1.465 114.159 115.700 -0.126 0.000 2.709 109 S HA 1.012 5.459 4.470 -0.038 0.000 0.302 109 S C 0.376 174.891 174.600 -0.142 0.000 1.127 109 S CA -0.137 57.975 58.200 -0.146 0.000 0.905 109 S CB 2.654 65.781 63.200 -0.122 0.000 1.151 109 S HN 1.757 nan 8.310 nan 0.000 0.510 110 G N 0.039 108.729 108.800 -0.184 0.000 2.554 110 G HA2 0.624 4.561 3.960 -0.038 0.000 0.306 110 G HA3 0.624 4.561 3.960 -0.038 0.000 0.306 110 G C -1.216 173.551 174.900 -0.222 0.000 1.320 110 G CA -0.107 44.889 45.100 -0.172 0.000 0.800 110 G HN 1.043 nan 8.290 nan 0.000 0.481 111 T N -2.695 111.756 114.554 -0.172 0.000 2.863 111 T HA 0.403 4.730 4.350 -0.038 0.000 0.285 111 T C 0.291 174.942 174.700 -0.081 0.000 1.009 111 T CA -0.540 61.484 62.100 -0.128 0.000 0.989 111 T CB 1.829 70.687 68.868 -0.016 0.000 1.004 111 T HN 0.566 nan 8.240 nan 0.000 0.455 112 W N 1.414 122.719 121.300 0.009 0.000 2.468 112 W HA -0.064 4.571 4.660 -0.041 0.000 0.262 112 W C 2.615 179.131 176.519 -0.004 0.000 1.241 112 W CA 0.776 58.127 57.345 0.010 0.000 1.232 112 W CB -0.109 29.360 29.460 0.014 0.000 1.124 112 W HN 0.968 nan 8.180 nan 0.000 0.597 113 T N -2.826 111.846 114.554 0.197 0.000 2.809 113 T HA -0.009 4.318 4.350 -0.038 0.000 0.260 113 T C 2.003 176.734 174.700 0.050 0.000 1.039 113 T CA 1.166 63.328 62.100 0.105 0.000 1.141 113 T CB -0.876 68.040 68.868 0.080 0.000 0.869 113 T HN 0.040 nan 8.240 nan 0.000 0.437 114 A N 1.642 124.493 122.820 0.051 0.000 1.865 114 A HA -0.001 4.296 4.320 -0.038 0.000 0.217 114 A C 2.657 180.210 177.584 -0.051 0.000 1.191 114 A CA 1.933 53.984 52.037 0.024 0.000 0.623 114 A CB -1.351 17.685 19.000 0.059 0.000 0.826 114 A HN 0.397 nan 8.150 nan 0.000 0.444 115 V N -0.056 119.879 119.914 0.036 0.000 2.252 115 V HA -0.310 3.787 4.120 -0.038 0.000 0.249 115 V C 3.046 179.182 176.094 0.070 0.000 1.056 115 V CA 2.256 64.611 62.300 0.092 0.000 1.022 115 V CB -1.436 30.531 31.823 0.240 0.000 0.641 115 V HN 0.634 nan 8.190 nan 0.000 0.445 116 A N 0.021 122.902 122.820 0.102 0.000 1.972 116 A HA -0.243 4.054 4.320 -0.038 0.000 0.219 116 A C 2.026 179.561 177.584 -0.082 0.000 1.169 116 A CA 2.194 54.254 52.037 0.037 0.000 0.635 116 A CB -0.826 18.203 19.000 0.047 0.000 0.810 116 A HN 0.743 nan 8.150 nan 0.000 0.446 117 N N -0.343 118.238 118.700 -0.198 0.000 2.109 117 N HA -0.034 4.683 4.740 -0.038 0.000 0.188 117 N C 1.974 177.061 175.510 -0.705 0.000 1.034 117 N CA 0.786 53.583 53.050 -0.422 0.000 0.846 117 N CB -0.400 37.761 38.487 -0.543 0.000 1.010 117 N HN 0.442 nan 8.380 nan 0.000 0.425 118 G N 2.018 110.279 108.800 -0.899 0.000 2.574 118 G HA2 -0.287 3.650 3.960 -0.038 0.000 0.220 118 G HA3 -0.287 3.650 3.960 -0.038 0.000 0.220 118 G C 1.461 176.347 174.900 -0.023 0.000 1.173 118 G CA 0.943 45.777 45.100 -0.445 0.000 0.772 118 G HN 0.204 nan 8.290 nan 0.000 0.585 119 I N 0.623 121.195 120.570 0.004 0.000 2.151 119 I HA -0.227 3.920 4.170 -0.038 0.000 0.243 119 I C 3.013 179.207 176.117 0.129 0.000 1.080 119 I CA 1.792 63.150 61.300 0.096 0.000 1.339 119 I CB -0.547 37.520 38.000 0.112 0.000 1.039 119 I HN 0.146 nan 8.210 nan 0.000 0.409 120 T N -0.497 114.107 114.554 0.083 0.000 2.812 120 T HA -0.211 4.116 4.350 -0.038 0.000 0.264 120 T C 1.724 176.537 174.700 0.188 0.000 1.042 120 T CA 1.200 63.381 62.100 0.135 0.000 1.140 120 T CB -0.459 68.354 68.868 -0.091 0.000 0.870 120 T HN 0.346 nan 8.240 nan 0.000 0.445 121 Y N 2.216 122.553 120.300 0.063 0.000 2.040 121 Y HA -0.240 4.285 4.550 -0.042 0.000 0.275 121 Y C 2.603 178.609 175.900 0.176 0.000 1.171 121 Y CA 1.560 59.766 58.100 0.176 0.000 1.123 121 Y CB -0.662 37.995 38.460 0.329 0.000 0.963 121 Y HN 0.198 nan 8.280 nan 0.000 0.493 122 A N 0.454 123.326 122.820 0.087 0.000 1.884 122 A HA -0.298 3.999 4.320 -0.038 0.000 0.219 122 A C 2.382 179.949 177.584 -0.028 0.000 1.197 122 A CA 2.601 54.656 52.037 0.030 0.000 0.637 122 A CB -1.687 17.393 19.000 0.132 0.000 0.827 122 A HN 0.685 nan 8.150 nan 0.000 0.450 123 A N -0.774 122.067 122.820 0.035 0.000 1.930 123 A HA -0.129 4.168 4.320 -0.038 0.000 0.217 123 A C 1.814 179.383 177.584 -0.025 0.000 1.175 123 A CA 1.706 53.749 52.037 0.009 0.000 0.627 123 A CB -0.486 18.541 19.000 0.045 0.000 0.815 123 A HN 0.500 nan 8.150 nan 0.000 0.443 124 D N -0.275 120.132 120.400 0.011 0.000 2.117 124 D HA -0.095 4.522 4.640 -0.038 0.000 0.198 124 D C 1.176 177.408 176.300 -0.115 0.000 0.982 124 D CA 0.911 54.900 54.000 -0.018 0.000 0.828 124 D CB -0.259 40.552 40.800 0.019 0.000 0.967 124 D HN 0.232 nan 8.370 nan 0.000 0.464 125 Q N 0.075 119.728 119.800 -0.246 0.000 2.476 125 Q HA 0.108 4.425 4.340 -0.038 0.000 0.215 125 Q C 1.218 177.150 176.000 -0.114 0.000 0.966 125 Q CA 0.389 56.050 55.803 -0.237 0.000 0.976 125 Q CB -0.444 28.044 28.738 -0.418 0.000 0.988 125 Q HN 0.410 nan 8.270 nan 0.000 0.526 126 G N 0.057 108.807 108.800 -0.083 0.000 2.196 126 G HA2 -0.369 3.568 3.960 -0.038 0.000 0.268 126 G HA3 -0.369 3.568 3.960 -0.038 0.000 0.268 126 G C 0.453 175.328 174.900 -0.042 0.000 0.975 126 G CA 0.377 45.442 45.100 -0.057 0.000 0.648 126 G HN 0.672 nan 8.290 nan 0.000 0.538 127 A N -0.231 122.568 122.820 -0.034 0.000 2.515 127 A HA 0.567 4.864 4.320 -0.038 0.000 0.263 127 A C 1.330 178.909 177.584 -0.010 0.000 1.096 127 A CA 1.434 53.467 52.037 -0.006 0.000 0.769 127 A CB 0.353 19.363 19.000 0.018 0.000 1.040 127 A HN 0.375 nan 8.150 nan 0.000 0.505 128 K N 1.587 121.982 120.400 -0.008 0.000 2.365 128 K HA 0.096 4.393 4.320 -0.038 0.000 0.199 128 K C -0.237 176.363 176.600 0.001 0.000 1.045 128 K CA 1.055 57.331 56.287 -0.018 0.000 0.962 128 K CB 0.033 32.526 32.500 -0.011 0.000 0.759 128 K HN 0.484 nan 8.250 nan 0.000 0.469 129 V N 1.553 121.483 119.914 0.027 0.000 2.624 129 V HA 0.314 4.411 4.120 -0.038 0.000 0.294 129 V C -1.002 175.133 176.094 0.067 0.000 1.077 129 V CA -0.798 61.534 62.300 0.054 0.000 0.905 129 V CB 1.667 33.520 31.823 0.051 0.000 1.025 129 V HN -0.058 nan 8.190 nan 0.000 0.440 130 I N 3.084 123.708 120.570 0.090 0.000 2.336 130 I HA 0.518 4.665 4.170 -0.038 0.000 0.292 130 I C 0.325 176.509 176.117 0.112 0.000 0.991 130 I CA -0.013 61.350 61.300 0.105 0.000 1.227 130 I CB 1.867 39.941 38.000 0.123 0.000 1.366 130 I HN 0.561 nan 8.210 nan 0.000 0.466 131 S N 7.023 122.787 115.700 0.106 0.000 2.449 131 S HA 0.689 5.136 4.470 -0.038 0.000 0.310 131 S C -0.711 173.961 174.600 0.120 0.000 1.096 131 S CA -0.508 57.754 58.200 0.104 0.000 1.095 131 S CB 0.557 63.805 63.200 0.080 0.000 1.007 131 S HN 0.448 nan 8.310 nan 0.000 0.474 132 L N 4.375 125.675 121.223 0.129 0.000 2.417 132 L HA 0.377 4.694 4.340 -0.038 0.000 0.259 132 L C 0.142 177.099 176.870 0.145 0.000 1.023 132 L CA -0.206 54.722 54.840 0.145 0.000 0.901 132 L CB 1.703 43.861 42.059 0.165 0.000 1.227 132 L HN 0.536 nan 8.230 nan 0.000 0.454 133 S N 4.414 120.213 115.700 0.164 0.000 3.324 133 S HA 0.471 4.918 4.470 -0.038 0.000 0.229 133 S C -0.292 174.412 174.600 0.174 0.000 1.417 133 S CA -0.313 58.008 58.200 0.202 0.000 1.211 133 S CB -0.771 62.593 63.200 0.274 0.000 1.157 133 S HN 0.411 nan 8.310 nan 0.000 0.491 134 L N -2.830 118.462 121.223 0.115 0.000 2.653 134 L HA 1.032 5.349 4.340 -0.038 0.000 0.257 134 L C -0.548 176.393 176.870 0.119 0.000 0.969 134 L CA -0.771 54.102 54.840 0.055 0.000 0.869 134 L CB 1.095 43.150 42.059 -0.007 0.000 1.439 134 L HN 0.062 nan 8.230 nan 0.000 0.414 135 G N -1.092 107.764 108.800 0.094 0.000 2.632 135 G HA2 0.685 4.622 3.960 -0.038 0.000 0.292 135 G HA3 0.685 4.622 3.960 -0.038 0.000 0.292 135 G C -1.375 173.649 174.900 0.206 0.000 1.465 135 G CA -0.127 45.112 45.100 0.232 0.000 0.824 135 G HN 1.000 nan 8.290 nan 0.000 0.509 136 G N -1.575 107.515 108.800 0.484 0.000 2.644 136 G HA2 0.602 4.539 3.960 -0.038 0.000 0.307 136 G HA3 0.602 4.539 3.960 -0.038 0.000 0.307 136 G C 0.948 176.063 174.900 0.358 0.000 1.250 136 G CA 0.609 45.959 45.100 0.417 0.000 0.996 136 G HN 1.291 nan 8.290 nan 0.000 0.489 137 T N -2.964 111.741 114.554 0.251 0.000 3.081 137 T HA 0.154 4.481 4.350 -0.038 0.000 0.255 137 T C 0.686 175.529 174.700 0.239 0.000 1.113 137 T CA 0.443 62.653 62.100 0.184 0.000 1.082 137 T CB 0.143 69.065 68.868 0.090 0.000 0.939 137 T HN 0.511 nan 8.240 nan 0.000 0.506 138 V N 1.387 121.439 119.914 0.231 0.000 2.513 138 V HA 0.775 4.872 4.120 -0.038 0.000 0.299 138 V C 0.745 176.634 176.094 -0.341 0.000 1.035 138 V CA -0.647 61.659 62.300 0.011 0.000 0.889 138 V CB 1.226 33.070 31.823 0.035 0.000 0.988 138 V HN 0.519 nan 8.190 nan 0.000 0.440 139 G N 3.870 112.097 108.800 -0.955 0.000 2.631 139 G HA2 0.307 4.244 3.960 -0.038 0.000 0.271 139 G HA3 0.307 4.244 3.960 -0.038 0.000 0.271 139 G C -0.302 174.237 174.900 -0.602 0.000 1.302 139 G CA -0.170 44.199 45.100 -1.218 0.000 1.002 139 G HN 1.015 nan 8.290 nan 0.000 0.519 140 N N -1.876 116.568 118.700 -0.427 0.000 4.430 140 N HA -0.067 4.650 4.740 -0.038 0.000 0.181 140 N C 0.986 176.355 175.510 -0.235 0.000 1.061 140 N CA 0.286 53.131 53.050 -0.341 0.000 1.089 140 N CB 0.830 38.962 38.487 -0.593 0.000 1.586 140 N HN 0.400 nan 8.380 nan 0.000 0.881 141 S N 1.436 117.033 115.700 -0.172 0.000 2.402 141 S HA -0.121 4.326 4.470 -0.038 0.000 0.233 141 S C 1.907 176.415 174.600 -0.153 0.000 1.030 141 S CA 1.615 59.721 58.200 -0.157 0.000 1.003 141 S CB -0.490 62.646 63.200 -0.106 0.000 0.813 141 S HN 0.678 nan 8.310 nan 0.000 0.477 142 G N 2.097 110.822 108.800 -0.125 0.000 2.433 142 G HA2 -0.123 3.814 3.960 -0.038 0.000 0.216 142 G HA3 -0.123 3.814 3.960 -0.038 0.000 0.216 142 G C 1.310 176.155 174.900 -0.092 0.000 1.186 142 G CA 0.966 46.013 45.100 -0.089 0.000 0.779 142 G HN 0.437 nan 8.290 nan 0.000 0.543 143 L N 0.499 121.652 121.223 -0.116 0.000 1.971 143 L HA -0.156 4.161 4.340 -0.038 0.000 0.215 143 L C 2.946 179.726 176.870 -0.149 0.000 1.072 143 L CA 2.843 57.630 54.840 -0.089 0.000 0.758 143 L CB -0.853 41.076 42.059 -0.217 0.000 0.889 143 L HN 0.437 nan 8.230 nan 0.000 0.433 144 Q N -1.594 117.974 119.800 -0.387 0.000 2.096 144 Q HA -0.277 4.040 4.340 -0.038 0.000 0.204 144 Q C 2.311 178.098 176.000 -0.356 0.000 0.982 144 Q CA 1.874 57.215 55.803 -0.771 0.000 0.850 144 Q CB -0.242 27.881 28.738 -1.025 0.000 0.901 144 Q HN 0.545 nan 8.270 nan 0.000 0.422 145 Q N -0.084 119.591 119.800 -0.209 0.000 2.046 145 Q HA -0.137 4.180 4.340 -0.038 0.000 0.200 145 Q C 1.970 177.971 176.000 0.002 0.000 0.975 145 Q CA 1.676 57.426 55.803 -0.088 0.000 0.836 145 Q CB -0.416 28.273 28.738 -0.081 0.000 0.896 145 Q HN 0.487 nan 8.270 nan 0.000 0.428 146 A N 0.136 122.952 122.820 -0.008 0.000 1.917 146 A HA -0.176 4.121 4.320 -0.038 0.000 0.219 146 A C 2.407 180.078 177.584 0.145 0.000 1.182 146 A CA 1.929 54.007 52.037 0.068 0.000 0.633 146 A CB -0.914 18.104 19.000 0.030 0.000 0.819 146 A HN 0.264 nan 8.150 nan 0.000 0.448 147 V N 0.647 120.613 119.914 0.087 0.000 2.255 147 V HA -0.346 3.751 4.120 -0.038 0.000 0.247 147 V C 2.189 178.374 176.094 0.152 0.000 1.051 147 V CA 2.530 64.902 62.300 0.121 0.000 1.018 147 V CB -1.204 30.681 31.823 0.102 0.000 0.641 147 V HN 0.710 nan 8.190 nan 0.000 0.445 148 N N -1.145 117.611 118.700 0.093 0.000 2.188 148 N HA -0.195 4.522 4.740 -0.038 0.000 0.184 148 N C 1.837 177.460 175.510 0.188 0.000 1.018 148 N CA 1.407 54.545 53.050 0.146 0.000 0.858 148 N CB -0.359 38.168 38.487 0.067 0.000 0.989 148 N HN 0.629 nan 8.380 nan 0.000 0.426 149 Y N 1.843 122.174 120.300 0.052 0.000 2.097 149 Y HA -0.230 4.294 4.550 -0.045 0.000 0.282 149 Y C 2.379 178.305 175.900 0.043 0.000 1.152 149 Y CA 1.695 59.816 58.100 0.035 0.000 1.136 149 Y CB -0.570 37.897 38.460 0.012 0.000 0.975 149 Y HN 0.058 nan 8.280 nan 0.000 0.498 150 A N 1.167 124.064 122.820 0.128 0.000 1.892 150 A HA -0.272 4.025 4.320 -0.038 0.000 0.218 150 A C 2.317 179.903 177.584 0.003 0.000 1.188 150 A CA 1.776 53.844 52.037 0.052 0.000 0.631 150 A CB -1.805 17.297 19.000 0.171 0.000 0.822 150 A HN 0.886 nan 8.150 nan 0.000 0.447 151 W N 0.917 122.194 121.300 -0.038 0.000 2.379 151 W HA -0.192 4.458 4.660 -0.016 0.000 0.307 151 W C 1.686 178.162 176.519 -0.072 0.000 1.200 151 W CA 1.883 59.206 57.345 -0.036 0.000 1.297 151 W CB -0.520 28.935 29.460 -0.008 0.000 1.140 151 W HN 0.487 nan 8.180 nan 0.000 0.507 152 N N 0.427 119.050 118.700 -0.128 0.000 2.166 152 N HA -0.172 4.545 4.740 -0.038 0.000 0.186 152 N C 1.653 176.983 175.510 -0.299 0.000 1.019 152 N CA 1.438 54.365 53.050 -0.206 0.000 0.856 152 N CB -0.421 38.011 38.487 -0.092 0.000 0.993 152 N HN -0.067 nan 8.380 nan 0.000 0.426 153 K N 0.035 120.222 120.400 -0.354 0.000 2.585 153 K HA -0.015 4.282 4.320 -0.038 0.000 0.194 153 K C 0.698 177.121 176.600 -0.295 0.000 1.037 153 K CA 0.725 56.802 56.287 -0.350 0.000 0.964 153 K CB -0.182 32.046 32.500 -0.453 0.000 0.787 153 K HN 0.387 nan 8.250 nan 0.000 0.488 154 G N 1.431 110.005 108.800 -0.378 0.000 2.137 154 G HA2 -0.229 3.708 3.960 -0.038 0.000 0.237 154 G HA3 -0.229 3.708 3.960 -0.038 0.000 0.237 154 G C -0.078 174.627 174.900 -0.325 0.000 1.002 154 G CA 0.486 45.342 45.100 -0.408 0.000 0.702 154 G HN 0.288 nan 8.290 nan 0.000 0.515 155 S N -0.418 115.126 115.700 -0.260 0.000 2.474 155 S HA 0.615 5.062 4.470 -0.038 0.000 0.321 155 S C 0.343 174.942 174.600 -0.002 0.000 1.080 155 S CA 0.128 58.264 58.200 -0.105 0.000 1.106 155 S CB 1.421 64.582 63.200 -0.066 0.000 0.984 155 S HN 1.680 nan 8.310 nan 0.000 0.464 156 V N 6.576 126.517 119.914 0.044 0.000 2.530 156 V HA 0.635 4.732 4.120 -0.038 0.000 0.282 156 V C -0.655 175.567 176.094 0.214 0.000 1.048 156 V CA -0.042 62.380 62.300 0.203 0.000 0.997 156 V CB 1.035 32.983 31.823 0.208 0.000 0.987 156 V HN 0.638 nan 8.190 nan 0.000 0.477 157 V N 6.687 126.772 119.914 0.285 0.000 2.384 157 V HA 0.507 4.604 4.120 -0.038 0.000 0.287 157 V C -0.141 176.049 176.094 0.160 0.000 1.020 157 V CA -0.502 61.922 62.300 0.206 0.000 0.850 157 V CB 1.357 33.311 31.823 0.218 0.000 0.987 157 V HN 0.740 nan 8.190 nan 0.000 0.436 158 V N 4.207 124.204 119.914 0.137 0.000 2.407 158 V HA 0.852 4.949 4.120 -0.038 0.000 0.291 158 V C 0.251 176.416 176.094 0.118 0.000 1.018 158 V CA -0.318 62.051 62.300 0.115 0.000 0.842 158 V CB 1.498 33.382 31.823 0.103 0.000 0.996 158 V HN 1.024 nan 8.190 nan 0.000 0.426 159 A N 3.771 126.659 122.820 0.113 0.000 2.380 159 A HA 0.958 5.255 4.320 -0.038 0.000 0.315 159 A C 0.061 177.708 177.584 0.104 0.000 1.101 159 A CA -0.435 51.673 52.037 0.119 0.000 0.771 159 A CB 1.615 20.694 19.000 0.132 0.000 1.287 159 A HN 1.301 nan 8.150 nan 0.000 0.436 160 A N 0.649 123.533 122.820 0.108 0.000 2.404 160 A HA 0.527 4.824 4.320 -0.038 0.000 0.273 160 A C 1.243 178.877 177.584 0.083 0.000 1.144 160 A CA 0.263 52.361 52.037 0.101 0.000 0.806 160 A CB -0.079 18.983 19.000 0.104 0.000 1.080 160 A HN 2.015 nan 8.150 nan 0.000 0.509 161 A N 2.580 125.451 122.820 0.086 0.000 2.067 161 A HA 0.440 4.737 4.320 -0.038 0.000 0.219 161 A C 1.415 179.020 177.584 0.035 0.000 1.158 161 A CA 1.500 53.572 52.037 0.058 0.000 0.661 161 A CB -0.747 18.308 19.000 0.092 0.000 0.801 161 A HN 2.751 nan 8.150 nan 0.000 0.452 162 G N -1.700 107.141 108.800 0.069 0.000 2.484 162 G HA2 -0.059 3.878 3.960 -0.038 0.000 0.685 162 G HA3 -0.059 3.878 3.960 -0.038 0.000 0.685 162 G C -0.463 174.511 174.900 0.123 0.000 1.294 162 G CA -0.251 44.886 45.100 0.061 0.000 0.879 162 G HN 0.314 nan 8.290 nan 0.000 0.646 163 N N 0.379 119.145 118.700 0.111 0.000 2.321 163 N HA 0.385 5.102 4.740 -0.038 0.000 0.242 163 N C 1.656 177.258 175.510 0.152 0.000 1.141 163 N CA 0.282 53.446 53.050 0.190 0.000 0.864 163 N CB 0.854 39.382 38.487 0.067 0.000 1.100 163 N HN 0.733 nan 8.380 nan 0.000 0.510 164 A N 0.618 123.495 122.820 0.095 0.000 1.975 164 A HA 0.279 4.576 4.320 -0.038 0.000 0.215 164 A C 1.668 179.292 177.584 0.067 0.000 1.170 164 A CA 0.960 53.029 52.037 0.053 0.000 0.656 164 A CB -0.273 18.729 19.000 0.002 0.000 0.821 164 A HN 0.318 nan 8.150 nan 0.000 0.449 165 G N -0.144 108.713 108.800 0.095 0.000 2.204 165 G HA2 -0.135 3.802 3.960 -0.038 0.000 0.244 165 G HA3 -0.135 3.802 3.960 -0.038 0.000 0.244 165 G C -0.279 174.708 174.900 0.145 0.000 1.062 165 G CA 0.765 45.942 45.100 0.129 0.000 0.798 165 G HN 1.486 nan 8.290 nan 0.000 0.496 166 N N -3.096 115.591 118.700 -0.021 0.000 3.387 166 N HA 0.591 5.308 4.740 -0.038 0.000 0.294 166 N C 0.412 175.597 175.510 -0.542 0.000 1.519 166 N CA 0.110 53.002 53.050 -0.263 0.000 0.875 166 N CB -0.040 38.376 38.487 -0.118 0.000 1.657 166 N HN 0.396 nan 8.380 nan 0.000 0.527 167 T N -3.725 110.535 114.554 -0.491 0.000 3.134 167 T HA 0.587 4.914 4.350 -0.038 0.000 0.260 167 T C 0.598 175.139 174.700 -0.264 0.000 1.027 167 T CA -0.019 61.816 62.100 -0.443 0.000 0.913 167 T CB -0.639 67.990 68.868 -0.397 0.000 1.046 167 T HN 0.811 nan 8.240 nan 0.000 0.553 168 A N 3.084 125.768 122.820 -0.226 0.000 2.540 168 A HA 0.480 4.777 4.320 -0.038 0.000 0.239 168 A C -2.156 175.238 177.584 -0.317 0.000 1.061 168 A CA -1.041 50.863 52.037 -0.221 0.000 0.758 168 A CB -0.387 18.522 19.000 -0.153 0.000 0.991 168 A HN 0.287 nan 8.150 nan 0.000 0.502 169 P HA 0.095 nan 4.420 nan 0.000 0.265 169 P C -0.432 176.458 177.300 -0.683 0.000 1.193 169 P CA 0.097 62.663 63.100 -0.889 0.000 0.765 169 P CB 0.449 31.182 31.700 -1.612 0.000 0.823 170 N N 1.813 120.086 118.700 -0.711 0.000 2.240 170 N HA 0.358 5.075 4.740 -0.038 0.000 0.302 170 N C -1.332 173.818 175.510 -0.599 0.000 1.106 170 N CA -0.379 52.418 53.050 -0.421 0.000 0.778 170 N CB 1.496 39.889 38.487 -0.157 0.000 1.431 170 N HN 0.297 nan 8.380 nan 0.000 0.479 171 Y N 0.537 120.804 120.300 -0.054 0.000 2.446 171 Y HA 0.352 4.918 4.550 0.026 0.000 0.345 171 Y C -1.468 174.505 175.900 0.121 0.000 0.984 171 Y CA -1.622 56.386 58.100 -0.153 0.000 1.058 171 Y CB 1.961 40.193 38.460 -0.380 0.000 1.220 171 Y HN 0.434 nan 8.280 nan 0.000 0.455 172 P HA -0.022 nan 4.420 nan 0.000 0.242 172 P C 0.920 178.263 177.300 0.071 0.000 1.197 172 P CA 0.872 64.095 63.100 0.205 0.000 0.765 172 P CB 0.015 31.930 31.700 0.359 0.000 0.936 173 A N 0.160 122.980 122.820 0.001 0.000 1.884 173 A HA -0.225 4.072 4.320 -0.038 0.000 0.219 173 A C 1.250 178.814 177.584 -0.033 0.000 1.197 173 A CA 1.127 53.160 52.037 -0.007 0.000 0.637 173 A CB -1.865 17.123 19.000 -0.021 0.000 0.827 173 A HN 0.298 nan 8.150 nan 0.000 0.450 174 Y N -0.012 120.038 120.300 -0.416 0.000 2.632 174 Y HA 0.429 4.883 4.550 -0.160 0.000 0.336 174 Y C -1.241 174.412 175.900 -0.413 0.000 1.237 174 Y CA -0.380 57.456 58.100 -0.441 0.000 1.595 174 Y CB -0.423 37.597 38.460 -0.734 0.000 1.508 174 Y HN 0.260 nan 8.280 nan 0.000 0.480 175 Y N 0.462 120.801 120.300 0.065 0.000 2.480 175 Y HA 0.107 4.697 4.550 0.066 0.000 0.329 175 Y C 0.805 176.651 175.900 -0.090 0.000 1.127 175 Y CA -1.555 56.555 58.100 0.018 0.000 1.037 175 Y CB 1.521 40.025 38.460 0.073 0.000 1.320 175 Y HN 0.366 nan 8.280 nan 0.000 0.446 176 S N -0.762 114.961 115.700 0.037 0.000 2.555 176 S HA -0.030 4.417 4.470 -0.038 0.000 0.230 176 S C 0.349 174.826 174.600 -0.205 0.000 0.978 176 S CA 1.103 59.240 58.200 -0.106 0.000 0.934 176 S CB -0.376 62.746 63.200 -0.131 0.000 0.766 176 S HN 0.787 nan 8.310 nan 0.000 0.533 177 N N 1.034 119.622 118.700 -0.187 0.000 2.238 177 N HA 0.414 5.131 4.740 -0.038 0.000 0.222 177 N C -0.360 175.054 175.510 -0.161 0.000 1.133 177 N CA -0.062 52.753 53.050 -0.391 0.000 0.854 177 N CB 0.757 38.977 38.487 -0.444 0.000 1.041 177 N HN 0.428 nan 8.380 nan 0.000 0.510 178 A N 1.028 123.833 122.820 -0.024 0.000 2.303 178 A HA 0.475 4.772 4.320 -0.038 0.000 0.320 178 A C -0.122 177.473 177.584 0.018 0.000 1.192 178 A CA -0.527 51.541 52.037 0.052 0.000 0.821 178 A CB 0.515 19.595 19.000 0.133 0.000 1.188 178 A HN 0.179 nan 8.150 nan 0.000 0.492 179 I N 2.626 123.218 120.570 0.038 0.000 2.436 179 I HA 0.257 4.404 4.170 -0.038 0.000 0.289 179 I C 0.906 177.061 176.117 0.063 0.000 1.083 179 I CA 0.346 61.671 61.300 0.041 0.000 1.372 179 I CB 0.976 39.010 38.000 0.058 0.000 1.408 179 I HN 0.699 nan 8.210 nan 0.000 0.516 180 A N 6.960 129.817 122.820 0.062 0.000 2.301 180 A HA 0.693 4.990 4.320 -0.038 0.000 0.312 180 A C -0.473 177.167 177.584 0.094 0.000 1.182 180 A CA -0.427 51.656 52.037 0.076 0.000 0.826 180 A CB 0.966 20.008 19.000 0.070 0.000 1.134 180 A HN 0.467 nan 8.150 nan 0.000 0.501 181 V N 2.371 122.344 119.914 0.099 0.000 2.376 181 V HA 0.582 4.679 4.120 -0.038 0.000 0.287 181 V C 0.590 176.757 176.094 0.122 0.000 1.015 181 V CA -0.239 62.119 62.300 0.098 0.000 0.834 181 V CB 0.859 32.733 31.823 0.084 0.000 1.001 181 V HN 1.200 nan 8.190 nan 0.000 0.428 182 A N 3.529 126.439 122.820 0.151 0.000 2.252 182 A HA 0.816 5.113 4.320 -0.038 0.000 0.305 182 A C 0.282 177.925 177.584 0.099 0.000 1.097 182 A CA -0.364 51.785 52.037 0.187 0.000 0.849 182 A CB 1.265 20.477 19.000 0.353 0.000 1.142 182 A HN 0.754 nan 8.150 nan 0.000 0.499 183 S N -0.515 115.260 115.700 0.124 0.000 2.451 183 S HA 0.622 5.069 4.470 -0.038 0.000 0.301 183 S C 0.151 174.739 174.600 -0.020 0.000 1.116 183 S CA 0.030 58.275 58.200 0.074 0.000 1.093 183 S CB 0.297 63.640 63.200 0.238 0.000 1.017 183 S HN 1.172 nan 8.310 nan 0.000 0.482 184 T N 1.613 116.126 114.554 -0.069 0.000 2.938 184 T HA 0.684 5.011 4.350 -0.038 0.000 0.285 184 T C -0.422 174.282 174.700 0.007 0.000 1.028 184 T CA -0.761 61.295 62.100 -0.073 0.000 1.005 184 T CB 1.302 70.075 68.868 -0.159 0.000 1.157 184 T HN 0.657 nan 8.240 nan 0.000 0.550 185 D N -0.120 120.287 120.400 0.011 0.000 2.658 185 D HA 0.239 4.856 4.640 -0.038 0.000 0.243 185 D C 1.028 177.302 176.300 -0.043 0.000 1.159 185 D CA -0.568 53.466 54.000 0.055 0.000 1.084 185 D CB 0.056 40.856 40.800 -0.000 0.000 1.227 185 D HN 0.399 nan 8.370 nan 0.000 0.636 186 Q N -0.499 119.090 119.800 -0.351 0.000 2.230 186 Q HA 0.094 4.411 4.340 -0.038 0.000 0.202 186 Q C 1.064 176.917 176.000 -0.244 0.000 0.963 186 Q CA 1.144 56.584 55.803 -0.605 0.000 0.866 186 Q CB -0.510 27.774 28.738 -0.755 0.000 0.931 186 Q HN 0.373 nan 8.270 nan 0.000 0.452 187 N N 0.774 119.384 118.700 -0.151 0.000 2.461 187 N HA -0.044 4.673 4.740 -0.038 0.000 0.188 187 N C -0.531 174.954 175.510 -0.042 0.000 1.134 187 N CA 0.530 53.531 53.050 -0.081 0.000 0.878 187 N CB 0.250 38.700 38.487 -0.063 0.000 0.972 187 N HN 0.116 nan 8.380 nan 0.000 0.456 188 D N 0.264 120.640 120.400 -0.039 0.000 2.800 188 D HA -0.145 4.472 4.640 -0.038 0.000 0.232 188 D C -1.019 175.296 176.300 0.026 0.000 1.137 188 D CA 0.655 54.645 54.000 -0.017 0.000 0.718 188 D CB -1.394 39.398 40.800 -0.013 0.000 1.084 188 D HN 0.212 nan 8.370 nan 0.000 0.432 189 N N 0.906 119.618 118.700 0.020 0.000 2.400 189 N HA 0.149 4.866 4.740 -0.038 0.000 0.288 189 N C -0.008 175.520 175.510 0.030 0.000 1.024 189 N CA -0.535 52.544 53.050 0.049 0.000 0.894 189 N CB 1.461 39.946 38.487 -0.004 0.000 1.173 189 N HN 0.142 nan 8.380 nan 0.000 0.487 190 K N 1.147 121.604 120.400 0.096 0.000 2.511 190 K HA -0.047 4.250 4.320 -0.038 0.000 0.277 190 K C -0.293 176.183 176.600 -0.206 0.000 1.025 190 K CA 0.332 56.602 56.287 -0.028 0.000 1.112 190 K CB 0.227 32.511 32.500 -0.360 0.000 0.859 190 K HN 0.468 nan 8.250 nan 0.000 0.485 191 S N 2.560 118.091 115.700 -0.283 0.000 2.585 191 S HA -0.042 4.405 4.470 -0.038 0.000 0.273 191 S C 1.521 175.763 174.600 -0.596 0.000 1.339 191 S CA -0.294 57.608 58.200 -0.497 0.000 1.028 191 S CB 1.506 64.224 63.200 -0.804 0.000 0.906 191 S HN 0.804 nan 8.310 nan 0.000 0.528 192 S N 2.105 117.508 115.700 -0.495 0.000 2.368 192 S HA -0.205 4.242 4.470 -0.038 0.000 0.225 192 S C 1.580 176.016 174.600 -0.275 0.000 1.030 192 S CA 1.510 59.531 58.200 -0.299 0.000 0.999 192 S CB -0.972 62.146 63.200 -0.137 0.000 0.844 192 S HN 0.846 nan 8.310 nan 0.000 0.459 193 F N 2.047 121.987 119.950 -0.016 0.000 2.604 193 F HA 0.400 4.899 4.527 -0.047 0.000 0.298 193 F C 0.976 176.786 175.800 0.018 0.000 1.131 193 F CA 0.059 58.056 58.000 -0.005 0.000 1.457 193 F CB -0.495 38.488 39.000 -0.028 0.000 1.095 193 F HN 0.186 nan 8.300 nan 0.000 0.574 194 S N 1.102 116.686 115.700 -0.193 0.000 2.499 194 S HA 0.274 4.721 4.470 -0.038 0.000 0.279 194 S C 0.179 174.880 174.600 0.168 0.000 1.219 194 S CA -0.547 57.696 58.200 0.071 0.000 1.062 194 S CB 0.438 63.600 63.200 -0.062 0.000 0.978 194 S HN 0.255 nan 8.310 nan 0.000 0.489 195 T N 5.455 120.111 114.554 0.170 0.000 2.940 195 T HA 0.317 4.644 4.350 -0.038 0.000 0.309 195 T C -0.450 174.354 174.700 0.173 0.000 1.056 195 T CA 0.497 62.650 62.100 0.089 0.000 1.137 195 T CB -0.199 68.674 68.868 0.008 0.000 0.976 195 T HN 0.679 nan 8.240 nan 0.000 0.547 196 Y N -0.470 119.821 120.300 -0.015 0.000 2.818 196 Y HA 0.855 5.384 4.550 -0.034 0.000 0.322 196 Y C 0.043 175.948 175.900 0.007 0.000 1.323 196 Y CA -0.894 57.205 58.100 -0.002 0.000 1.090 196 Y CB 1.042 39.434 38.460 -0.114 0.000 1.328 196 Y HN 0.996 nan 8.280 nan 0.000 0.482 197 G N -0.368 108.517 108.800 0.140 0.000 2.369 197 G HA2 0.246 4.183 3.960 -0.038 0.000 0.307 197 G HA3 0.246 4.183 3.960 -0.038 0.000 0.307 197 G C -0.157 174.787 174.900 0.074 0.000 1.327 197 G CA -0.322 44.814 45.100 0.060 0.000 0.963 197 G HN 1.314 nan 8.290 nan 0.000 0.590 198 S N -0.929 114.795 115.700 0.040 0.000 2.481 198 S HA 0.016 4.463 4.470 -0.038 0.000 0.231 198 S C 2.514 177.138 174.600 0.040 0.000 0.996 198 S CA 1.874 60.092 58.200 0.030 0.000 0.942 198 S CB 0.153 63.357 63.200 0.007 0.000 0.768 198 S HN 2.024 nan 8.310 nan 0.000 0.520 199 V N 1.919 121.863 119.914 0.050 0.000 2.287 199 V HA -0.023 4.074 4.120 -0.038 0.000 0.248 199 V C 0.972 177.110 176.094 0.074 0.000 1.053 199 V CA 1.299 63.637 62.300 0.064 0.000 1.027 199 V CB -0.760 31.163 31.823 0.166 0.000 0.646 199 V HN 0.408 nan 8.190 nan 0.000 0.447 200 V N 2.493 122.470 119.914 0.104 0.000 2.450 200 V HA 0.050 4.147 4.120 -0.038 0.000 0.281 200 V C 1.107 177.315 176.094 0.191 0.000 1.019 200 V CA 1.005 63.395 62.300 0.150 0.000 1.062 200 V CB 0.241 32.186 31.823 0.203 0.000 0.979 200 V HN 0.673 nan 8.190 nan 0.000 0.477 201 D N 3.594 124.082 120.400 0.147 0.000 2.149 201 D HA 0.042 4.659 4.640 -0.038 0.000 0.201 201 D C 0.272 176.678 176.300 0.176 0.000 0.972 201 D CA 1.010 55.088 54.000 0.131 0.000 0.835 201 D CB 0.303 41.142 40.800 0.066 0.000 0.966 201 D HN 0.374 nan 8.370 nan 0.000 0.476 202 V N -0.862 119.152 119.914 0.167 0.000 3.204 202 V HA 0.635 4.732 4.120 -0.038 0.000 0.298 202 V C -1.551 174.505 176.094 -0.064 0.000 1.328 202 V CA -1.131 61.200 62.300 0.052 0.000 1.035 202 V CB 2.178 34.011 31.823 0.018 0.000 1.095 202 V HN 0.092 nan 8.190 nan 0.000 0.442 203 A N 2.392 124.969 122.820 -0.404 0.000 2.325 203 A HA 1.040 5.337 4.320 -0.038 0.000 0.333 203 A C -0.282 177.118 177.584 -0.307 0.000 1.155 203 A CA 0.162 51.894 52.037 -0.508 0.000 0.814 203 A CB 1.623 19.855 19.000 -1.280 0.000 1.206 203 A HN 1.853 nan 8.150 nan 0.000 0.482 204 A N 2.029 124.736 122.820 -0.188 0.000 2.532 204 A HA 0.913 5.210 4.320 -0.038 0.000 0.290 204 A C -3.129 174.362 177.584 -0.156 0.000 1.143 204 A CA -1.877 50.074 52.037 -0.144 0.000 0.728 204 A CB 1.035 20.021 19.000 -0.023 0.000 1.317 204 A HN 0.515 nan 8.150 nan 0.000 0.414 205 P HA 0.294 nan 4.420 nan 0.000 0.267 205 P C 0.595 177.828 177.300 -0.111 0.000 1.205 205 P CA 0.831 63.795 63.100 -0.225 0.000 0.765 205 P CB 0.964 32.385 31.700 -0.466 0.000 0.828 206 G N 1.126 109.962 108.800 0.060 0.000 2.799 206 G HA2 0.038 3.975 3.960 -0.038 0.000 0.201 206 G HA3 0.038 3.975 3.960 -0.038 0.000 0.201 206 G C -0.092 174.908 174.900 0.168 0.000 1.142 206 G CA 0.077 45.263 45.100 0.144 0.000 0.910 206 G HN 0.458 nan 8.290 nan 0.000 0.710 207 S N 0.247 116.075 115.700 0.212 0.000 2.562 207 S HA 0.343 4.790 4.470 -0.038 0.000 0.275 207 S C -0.284 174.409 174.600 0.156 0.000 1.281 207 S CA -0.581 57.678 58.200 0.099 0.000 1.045 207 S CB 0.320 63.618 63.200 0.163 0.000 0.962 207 S HN 0.383 nan 8.310 nan 0.000 0.503 208 W N 1.698 123.135 121.300 0.228 0.000 7.300 208 W HA -0.158 4.483 4.660 -0.031 0.000 0.426 208 W C -0.672 175.994 176.519 0.246 0.000 1.742 208 W CA -0.327 57.142 57.345 0.207 0.000 1.175 208 W CB -1.294 28.275 29.460 0.181 0.000 2.959 208 W HN 0.362 nan 8.180 nan 0.000 1.559 209 I N 1.681 122.429 120.570 0.296 0.000 2.308 209 I HA 0.067 4.214 4.170 -0.038 0.000 0.293 209 I C 0.558 176.949 176.117 0.457 0.000 1.078 209 I CA -1.339 60.137 61.300 0.294 0.000 1.292 209 I CB -0.650 37.498 38.000 0.247 0.000 1.423 209 I HN 0.105 nan 8.210 nan 0.000 0.493 210 Y N 4.880 125.304 120.300 0.206 0.000 2.465 210 Y HA 0.208 4.735 4.550 -0.039 0.000 0.331 210 Y C 0.885 176.781 175.900 -0.007 0.000 1.102 210 Y CA 0.744 58.923 58.100 0.131 0.000 1.358 210 Y CB 0.805 39.304 38.460 0.066 0.000 1.213 210 Y HN 0.686 nan 8.280 nan 0.000 0.525 211 S N 1.889 117.352 115.700 -0.395 0.000 2.656 211 S HA 0.247 4.694 4.470 -0.038 0.000 0.273 211 S C -1.108 173.201 174.600 -0.486 0.000 1.168 211 S CA -0.729 57.148 58.200 -0.537 0.000 0.817 211 S CB 1.027 63.657 63.200 -0.949 0.000 1.146 211 S HN 0.697 nan 8.310 nan 0.000 0.475 212 T N 1.566 115.853 114.554 -0.444 0.000 2.792 212 T HA 0.303 4.630 4.350 -0.038 0.000 0.286 212 T C -0.728 173.712 174.700 -0.433 0.000 0.970 212 T CA 0.369 62.023 62.100 -0.743 0.000 1.187 212 T CB -0.436 67.920 68.868 -0.854 0.000 0.915 212 T HN 0.434 nan 8.240 nan 0.000 0.529 213 Y N 4.096 124.113 120.300 -0.471 0.000 2.485 213 Y HA 0.491 5.017 4.550 -0.040 0.000 0.345 213 Y C -2.617 173.253 175.900 -0.050 0.000 0.998 213 Y CA -2.760 55.239 58.100 -0.168 0.000 1.059 213 Y CB 2.345 40.753 38.460 -0.086 0.000 1.234 213 Y HN 0.473 nan 8.280 nan 0.000 0.461 214 P HA 0.166 nan 4.420 nan 0.000 0.276 214 P C -1.340 175.946 177.300 -0.022 0.000 1.230 214 P CA 0.041 63.062 63.100 -0.131 0.000 0.776 214 P CB 0.654 32.219 31.700 -0.225 0.000 0.888 215 T N 1.398 115.961 114.554 0.016 0.000 2.821 215 T HA 0.263 4.590 4.350 -0.038 0.000 0.307 215 T C 0.222 174.891 174.700 -0.051 0.000 1.034 215 T CA -0.489 61.595 62.100 -0.026 0.000 0.953 215 T CB -0.085 68.762 68.868 -0.034 0.000 0.968 215 T HN 0.338 nan 8.240 nan 0.000 0.462 216 S N 0.895 116.521 115.700 -0.124 0.000 3.748 216 S HA -0.142 4.305 4.470 -0.038 0.000 0.329 216 S C 0.457 174.930 174.600 -0.210 0.000 1.104 216 S CA 1.273 59.206 58.200 -0.445 0.000 0.954 216 S CB -1.274 61.725 63.200 -0.335 0.000 0.910 216 S HN 0.946 nan 8.310 nan 0.000 0.494 217 T N -1.177 113.366 114.554 -0.019 0.000 2.604 217 T HA 0.795 5.122 4.350 -0.038 0.000 0.267 217 T C -1.911 172.484 174.700 -0.509 0.000 0.923 217 T CA -0.424 61.627 62.100 -0.082 0.000 1.077 217 T CB 0.957 69.875 68.868 0.084 0.000 1.392 217 T HN 0.163 nan 8.240 nan 0.000 0.531 218 Y N -0.303 120.007 120.300 0.016 0.000 2.470 218 Y HA 0.721 5.247 4.550 -0.039 0.000 0.341 218 Y C -0.020 175.619 175.900 -0.434 0.000 1.021 218 Y CA -0.807 57.087 58.100 -0.343 0.000 1.025 218 Y CB 2.287 40.345 38.460 -0.670 0.000 1.266 218 Y HN 0.871 nan 8.280 nan 0.000 0.448 219 A N 1.207 123.783 122.820 -0.407 0.000 2.572 219 A HA 0.732 5.029 4.320 -0.038 0.000 0.295 219 A C -1.233 176.441 177.584 0.150 0.000 1.072 219 A CA -0.841 51.093 52.037 -0.171 0.000 0.691 219 A CB 1.800 20.500 19.000 -0.501 0.000 1.291 219 A HN 0.505 nan 8.150 nan 0.000 0.404 220 S N 0.729 116.665 115.700 0.393 0.000 2.457 220 S HA 0.740 5.187 4.470 -0.038 0.000 0.289 220 S C -0.669 174.183 174.600 0.421 0.000 1.163 220 S CA -0.353 58.195 58.200 0.580 0.000 1.078 220 S CB -0.287 63.271 63.200 0.596 0.000 0.987 220 S HN 0.533 nan 8.310 nan 0.000 0.482 221 L N 3.115 124.460 121.223 0.203 0.000 2.393 221 L HA 0.585 4.902 4.340 -0.038 0.000 0.260 221 L C -0.454 176.169 176.870 -0.412 0.000 1.002 221 L CA -0.783 53.935 54.840 -0.204 0.000 0.818 221 L CB 2.609 44.349 42.059 -0.532 0.000 1.369 221 L HN 0.549 nan 8.230 nan 0.000 0.412 222 S N -0.051 115.226 115.700 -0.705 0.000 2.568 222 S HA 0.970 5.417 4.470 -0.038 0.000 0.302 222 S C -0.183 173.999 174.600 -0.697 0.000 1.082 222 S CA -0.483 57.298 58.200 -0.698 0.000 1.009 222 S CB 2.209 64.835 63.200 -0.955 0.000 1.069 222 S HN 0.992 nan 8.310 nan 0.000 0.500 223 G N 0.283 108.639 108.800 -0.740 0.000 2.350 223 G HA2 0.260 4.197 3.960 -0.038 0.000 0.305 223 G HA3 0.260 4.197 3.960 -0.038 0.000 0.305 223 G C 0.245 175.039 174.900 -0.178 0.000 1.479 223 G CA -0.094 44.568 45.100 -0.731 0.000 0.949 223 G HN 0.730 nan 8.290 nan 0.000 0.651 224 T N -1.638 112.915 114.554 -0.003 0.000 3.035 224 T HA 0.024 4.351 4.350 -0.038 0.000 0.268 224 T C 2.338 177.088 174.700 0.084 0.000 1.109 224 T CA 2.129 64.309 62.100 0.133 0.000 1.119 224 T CB -0.051 68.921 68.868 0.173 0.000 0.900 224 T HN 0.490 nan 8.240 nan 0.000 0.503 225 S N 1.571 117.298 115.700 0.044 0.000 2.359 225 S HA -0.070 4.377 4.470 -0.038 0.000 0.224 225 S C 1.934 176.535 174.600 0.001 0.000 1.035 225 S CA 1.615 59.850 58.200 0.059 0.000 1.018 225 S CB -0.438 62.832 63.200 0.117 0.000 0.876 225 S HN 0.363 nan 8.310 nan 0.000 0.448 226 M N 1.293 120.883 119.600 -0.017 0.000 2.159 226 M HA 0.035 4.492 4.480 -0.038 0.000 0.263 226 M C 2.212 178.618 176.300 0.178 0.000 1.063 226 M CA 1.349 56.684 55.300 0.059 0.000 1.110 226 M CB -0.838 31.783 32.600 0.035 0.000 1.374 226 M HN 0.328 nan 8.290 nan 0.000 0.411 227 A N -1.011 121.906 122.820 0.162 0.000 1.969 227 A HA -0.128 4.169 4.320 -0.038 0.000 0.218 227 A C 2.280 179.967 177.584 0.171 0.000 1.169 227 A CA 2.041 54.190 52.037 0.188 0.000 0.635 227 A CB -1.175 17.895 19.000 0.118 0.000 0.810 227 A HN 0.483 nan 8.150 nan 0.000 0.445 228 T N 0.761 115.386 114.554 0.119 0.000 2.708 228 T HA -0.064 4.263 4.350 -0.038 0.000 0.266 228 T C -0.407 174.338 174.700 0.075 0.000 1.037 228 T CA 1.808 63.966 62.100 0.097 0.000 1.146 228 T CB -1.035 67.889 68.868 0.093 0.000 0.865 228 T HN 0.469 nan 8.240 nan 0.000 0.435 229 P HA 0.052 nan 4.420 nan 0.000 0.233 229 P C 0.617 177.861 177.300 -0.093 0.000 1.167 229 P CA 0.852 63.932 63.100 -0.034 0.000 0.770 229 P CB -0.110 31.544 31.700 -0.077 0.000 0.837 230 H N -1.021 118.067 119.070 0.030 0.000 2.353 230 H HA -0.066 4.465 4.556 -0.042 0.000 0.300 230 H C 1.779 177.130 175.328 0.037 0.000 1.090 230 H CA 1.284 57.351 56.048 0.031 0.000 1.327 230 H CB -0.864 28.902 29.762 0.008 0.000 1.383 230 H HN -0.095 nan 8.280 nan 0.000 0.508 231 V N 0.493 120.489 119.914 0.138 0.000 2.488 231 V HA -0.170 3.927 4.120 -0.038 0.000 0.246 231 V C 2.539 178.679 176.094 0.077 0.000 1.046 231 V CA 1.272 63.627 62.300 0.092 0.000 1.053 231 V CB -0.906 30.962 31.823 0.075 0.000 0.679 231 V HN 0.557 nan 8.190 nan 0.000 0.458 232 A N 1.057 123.918 122.820 0.068 0.000 1.851 232 A HA -0.159 4.138 4.320 -0.038 0.000 0.216 232 A C 2.491 180.105 177.584 0.050 0.000 1.195 232 A CA 2.240 54.312 52.037 0.058 0.000 0.622 232 A CB -1.547 17.483 19.000 0.050 0.000 0.831 232 A HN 0.511 nan 8.150 nan 0.000 0.444 233 G N -0.585 108.236 108.800 0.036 0.000 2.556 233 G HA2 -0.271 3.667 3.960 -0.038 0.000 0.220 233 G HA3 -0.271 3.667 3.960 -0.038 0.000 0.220 233 G C 1.518 176.468 174.900 0.084 0.000 1.156 233 G CA 1.684 46.812 45.100 0.047 0.000 0.766 233 G HN 0.427 nan 8.290 nan 0.000 0.583 234 V N 1.332 121.304 119.914 0.097 0.000 2.427 234 V HA -0.061 4.036 4.120 -0.038 0.000 0.248 234 V C 3.271 179.412 176.094 0.078 0.000 1.051 234 V CA 1.885 64.245 62.300 0.100 0.000 1.048 234 V CB -0.738 31.139 31.823 0.090 0.000 0.666 234 V HN 0.519 nan 8.190 nan 0.000 0.456 235 A N 0.593 123.454 122.820 0.068 0.000 1.969 235 A HA -0.041 4.256 4.320 -0.038 0.000 0.218 235 A C 2.397 180.013 177.584 0.054 0.000 1.169 235 A CA 1.745 53.818 52.037 0.060 0.000 0.635 235 A CB -1.074 17.965 19.000 0.066 0.000 0.810 235 A HN 0.508 nan 8.150 nan 0.000 0.445 236 G N 0.202 109.034 108.800 0.054 0.000 2.480 236 G HA2 -0.168 3.769 3.960 -0.038 0.000 0.216 236 G HA3 -0.168 3.769 3.960 -0.038 0.000 0.216 236 G C 1.355 176.288 174.900 0.055 0.000 1.200 236 G CA 1.251 46.377 45.100 0.045 0.000 0.782 236 G HN 0.342 nan 8.290 nan 0.000 0.554 237 L N 0.367 121.637 121.223 0.079 0.000 2.034 237 L HA -0.125 4.192 4.340 -0.038 0.000 0.217 237 L C 2.922 179.844 176.870 0.086 0.000 1.077 237 L CA 1.327 56.228 54.840 0.102 0.000 0.769 237 L CB -0.835 41.311 42.059 0.145 0.000 0.890 237 L HN 0.205 nan 8.230 nan 0.000 0.435 238 L N -1.837 119.429 121.223 0.073 0.000 2.095 238 L HA -0.109 4.208 4.340 -0.038 0.000 0.204 238 L C 2.627 179.527 176.870 0.050 0.000 1.080 238 L CA 0.932 55.810 54.840 0.063 0.000 0.759 238 L CB -0.706 41.385 42.059 0.052 0.000 0.914 238 L HN 0.255 nan 8.230 nan 0.000 0.439 239 A N 0.197 123.041 122.820 0.040 0.000 1.908 239 A HA -0.241 4.056 4.320 -0.038 0.000 0.218 239 A C 2.393 179.991 177.584 0.024 0.000 1.181 239 A CA 2.122 54.174 52.037 0.024 0.000 0.627 239 A CB -0.772 18.241 19.000 0.021 0.000 0.818 239 A HN 0.498 nan 8.150 nan 0.000 0.445 240 S N -0.917 114.804 115.700 0.034 0.000 2.660 240 S HA 0.015 4.462 4.470 -0.038 0.000 0.223 240 S C 1.131 175.755 174.600 0.040 0.000 0.963 240 S CA 0.701 58.921 58.200 0.033 0.000 0.932 240 S CB -0.253 62.970 63.200 0.038 0.000 0.775 240 S HN 0.671 nan 8.310 nan 0.000 0.531 241 Q N 0.534 120.360 119.800 0.044 0.000 2.220 241 Q HA 0.338 4.655 4.340 -0.038 0.000 0.205 241 Q C 0.795 176.816 176.000 0.035 0.000 0.865 241 Q CA 0.077 55.908 55.803 0.046 0.000 0.960 241 Q CB 0.521 29.294 28.738 0.059 0.000 1.097 241 Q HN 0.717 nan 8.270 nan 0.000 0.493 242 G N 2.036 110.850 108.800 0.025 0.000 2.212 242 G HA2 -0.276 3.661 3.960 -0.038 0.000 0.255 242 G HA3 -0.276 3.661 3.960 -0.038 0.000 0.255 242 G C -0.314 174.595 174.900 0.014 0.000 1.062 242 G CA -0.223 44.886 45.100 0.014 0.000 0.815 242 G HN 0.176 nan 8.290 nan 0.000 0.497 243 R N 0.485 120.996 120.500 0.018 0.000 2.346 243 R HA 0.542 4.859 4.340 -0.038 0.000 0.311 243 R C 0.997 177.294 176.300 -0.005 0.000 0.983 243 R CA 0.156 56.270 56.100 0.022 0.000 0.880 243 R CB 1.288 31.614 30.300 0.043 0.000 1.100 243 R HN 0.529 nan 8.270 nan 0.000 0.453 244 S N 1.623 117.316 115.700 -0.012 0.000 2.585 244 S HA 0.112 4.559 4.470 -0.038 0.000 0.273 244 S C 1.460 176.014 174.600 -0.076 0.000 1.339 244 S CA -0.166 58.001 58.200 -0.056 0.000 1.028 244 S CB 1.609 64.779 63.200 -0.051 0.000 0.906 244 S HN 0.721 nan 8.310 nan 0.000 0.528 245 A N 2.388 125.097 122.820 -0.185 0.000 1.971 245 A HA -0.164 4.133 4.320 -0.038 0.000 0.222 245 A C 2.469 179.981 177.584 -0.121 0.000 1.182 245 A CA 2.526 54.392 52.037 -0.285 0.000 0.649 245 A CB -1.675 16.909 19.000 -0.694 0.000 0.818 245 A HN 1.442 nan 8.150 nan 0.000 0.458 246 S N -0.913 114.769 115.700 -0.031 0.000 2.425 246 S HA -0.087 4.360 4.470 -0.038 0.000 0.225 246 S C 1.659 176.356 174.600 0.162 0.000 1.024 246 S CA 1.003 59.353 58.200 0.250 0.000 0.951 246 S CB -0.690 62.676 63.200 0.276 0.000 0.796 246 S HN 0.669 nan 8.310 nan 0.000 0.498 247 N N 1.452 120.211 118.700 0.100 0.000 2.166 247 N HA 0.049 4.766 4.740 -0.038 0.000 0.186 247 N C 1.605 177.155 175.510 0.067 0.000 1.019 247 N CA 1.463 54.578 53.050 0.108 0.000 0.856 247 N CB -0.399 38.151 38.487 0.105 0.000 0.993 247 N HN 0.487 nan 8.380 nan 0.000 0.426 248 I N 0.072 120.675 120.570 0.055 0.000 2.252 248 I HA -0.230 3.917 4.170 -0.038 0.000 0.245 248 I C 2.640 178.774 176.117 0.027 0.000 1.102 248 I CA 0.766 62.088 61.300 0.037 0.000 1.385 248 I CB -0.290 37.737 38.000 0.045 0.000 1.064 248 I HN 0.222 nan 8.210 nan 0.000 0.414 249 R N 1.096 121.655 120.500 0.099 0.000 2.080 249 R HA -0.202 4.115 4.340 -0.038 0.000 0.236 249 R C 2.443 178.729 176.300 -0.024 0.000 1.137 249 R CA 1.795 57.949 56.100 0.090 0.000 0.943 249 R CB -0.354 30.064 30.300 0.198 0.000 0.846 249 R HN 0.364 nan 8.270 nan 0.000 0.431 250 A N 0.663 123.462 122.820 -0.035 0.000 1.892 250 A HA -0.215 4.082 4.320 -0.038 0.000 0.218 250 A C 2.325 179.588 177.584 -0.536 0.000 1.188 250 A CA 2.130 54.083 52.037 -0.140 0.000 0.631 250 A CB -0.784 18.224 19.000 0.012 0.000 0.822 250 A HN 0.556 nan 8.150 nan 0.000 0.447 251 A N -0.278 122.156 122.820 -0.643 0.000 1.854 251 A HA -0.010 4.287 4.320 -0.038 0.000 0.214 251 A C 2.139 179.475 177.584 -0.414 0.000 1.192 251 A CA 1.366 52.871 52.037 -0.887 0.000 0.611 251 A CB -0.630 18.136 19.000 -0.390 0.000 0.832 251 A HN 0.484 nan 8.150 nan 0.000 0.442 252 I N -0.366 120.085 120.570 -0.199 0.000 2.091 252 I HA -0.331 3.816 4.170 -0.038 0.000 0.239 252 I C 2.638 178.695 176.117 -0.100 0.000 1.061 252 I CA 2.026 63.267 61.300 -0.099 0.000 1.317 252 I CB -0.496 37.484 38.000 -0.032 0.000 1.031 252 I HN 0.451 nan 8.210 nan 0.000 0.401 253 E N 0.544 120.682 120.200 -0.103 0.000 2.051 253 E HA -0.199 4.128 4.350 -0.038 0.000 0.192 253 E C 1.776 178.346 176.600 -0.051 0.000 0.991 253 E CA 1.272 57.639 56.400 -0.055 0.000 0.799 253 E CB -0.070 29.610 29.700 -0.035 0.000 0.748 253 E HN 0.451 nan 8.360 nan 0.000 0.449 254 N N -0.191 118.444 118.700 -0.109 0.000 2.446 254 N HA -0.065 4.652 4.740 -0.038 0.000 0.179 254 N C 1.272 176.783 175.510 0.002 0.000 1.054 254 N CA 1.147 54.173 53.050 -0.040 0.000 0.905 254 N CB 0.224 38.702 38.487 -0.015 0.000 0.973 254 N HN 0.170 nan 8.380 nan 0.000 0.448 255 T N -2.764 111.756 114.554 -0.057 0.000 3.176 255 T HA 0.544 4.871 4.350 -0.038 0.000 0.263 255 T C 0.515 175.213 174.700 -0.004 0.000 1.021 255 T CA -0.659 61.446 62.100 0.009 0.000 0.905 255 T CB -0.063 68.810 68.868 0.008 0.000 1.057 255 T HN 0.087 nan 8.240 nan 0.000 0.558 256 A N 1.223 124.039 122.820 -0.008 0.000 2.407 256 A HA 0.457 4.754 4.320 -0.038 0.000 0.248 256 A C -0.038 177.551 177.584 0.008 0.000 1.082 256 A CA -0.529 51.502 52.037 -0.010 0.000 0.785 256 A CB 0.091 19.087 19.000 -0.007 0.000 1.020 256 A HN 0.406 nan 8.150 nan 0.000 0.489 257 D N 1.642 122.039 120.400 -0.005 0.000 2.343 257 D HA 0.165 4.782 4.640 -0.038 0.000 0.255 257 D C -0.101 176.225 176.300 0.043 0.000 1.187 257 D CA 0.356 54.363 54.000 0.012 0.000 0.875 257 D CB 0.861 41.659 40.800 -0.003 0.000 1.136 257 D HN 0.358 nan 8.370 nan 0.000 0.469 258 K N 3.587 124.026 120.400 0.066 0.000 2.155 258 K HA 0.176 4.473 4.320 -0.038 0.000 0.240 258 K C 0.554 177.220 176.600 0.111 0.000 1.193 258 K CA -0.199 56.153 56.287 0.107 0.000 1.104 258 K CB -0.289 32.261 32.500 0.084 0.000 1.558 258 K HN 0.477 nan 8.250 nan 0.000 0.313 259 I N -1.560 119.096 120.570 0.144 0.000 2.764 259 I HA 0.118 4.265 4.170 -0.038 0.000 0.294 259 I C 0.712 176.951 176.117 0.203 0.000 1.045 259 I CA -0.642 60.741 61.300 0.139 0.000 1.340 259 I CB 1.084 39.150 38.000 0.110 0.000 1.436 259 I HN 0.169 nan 8.210 nan 0.000 0.567 260 S N 3.562 119.351 115.700 0.150 0.000 2.533 260 S HA 0.482 4.929 4.470 -0.038 0.000 0.282 260 S C 0.923 175.630 174.600 0.178 0.000 1.304 260 S CA 0.187 58.454 58.200 0.112 0.000 1.063 260 S CB 0.254 63.491 63.200 0.060 0.000 0.881 260 S HN 1.700 nan 8.310 nan 0.000 0.493 261 G N 2.844 111.658 108.800 0.024 0.000 2.339 261 G HA2 -0.205 3.732 3.960 -0.038 0.000 0.209 261 G HA3 -0.205 3.732 3.960 -0.038 0.000 0.209 261 G C 0.287 175.008 174.900 -0.297 0.000 1.015 261 G CA -0.109 44.889 45.100 -0.170 0.000 0.635 261 G HN 1.063 nan 8.290 nan 0.000 0.499 262 T N 1.270 115.867 114.554 0.072 0.000 2.946 262 T HA 0.408 4.735 4.350 -0.038 0.000 0.312 262 T C 1.752 176.408 174.700 -0.073 0.000 1.066 262 T CA 2.217 64.378 62.100 0.101 0.000 1.138 262 T CB 0.820 69.870 68.868 0.304 0.000 1.014 262 T HN 2.058 nan 8.240 nan 0.000 0.544 263 G N 2.587 111.339 108.800 -0.079 0.000 2.336 263 G HA2 -0.317 3.620 3.960 -0.038 0.000 0.233 263 G HA3 -0.317 3.620 3.960 -0.038 0.000 0.233 263 G C 1.028 175.833 174.900 -0.158 0.000 1.053 263 G CA 0.683 45.728 45.100 -0.092 0.000 0.625 263 G HN 0.720 nan 8.290 nan 0.000 0.511 264 T N -0.967 113.411 114.554 -0.292 0.000 3.114 264 T HA 0.276 4.603 4.350 -0.038 0.000 0.240 264 T C 1.726 176.323 174.700 -0.172 0.000 0.983 264 T CA 1.366 63.284 62.100 -0.304 0.000 1.151 264 T CB 0.049 68.573 68.868 -0.574 0.000 0.974 264 T HN 0.284 nan 8.240 nan 0.000 0.442 265 Y N 0.327 120.251 120.300 -0.627 0.000 2.510 265 Y HA 0.334 4.859 4.550 -0.041 0.000 0.273 265 Y C 0.126 175.668 175.900 -0.596 0.000 1.119 265 Y CA -1.297 56.376 58.100 -0.712 0.000 1.286 265 Y CB 0.009 37.733 38.460 -1.226 0.000 1.061 265 Y HN 0.413 nan 8.280 nan 0.000 0.542 266 W N -3.476 117.968 121.300 0.239 0.000 3.275 266 W HA 0.724 5.352 4.660 -0.054 0.000 0.306 266 W C 0.164 176.739 176.519 0.094 0.000 1.259 266 W CA -1.625 55.803 57.345 0.140 0.000 1.194 266 W CB 0.559 30.085 29.460 0.110 0.000 1.375 266 W HN -0.246 nan 8.180 nan 0.000 0.564 267 A N 1.077 124.022 122.820 0.209 0.000 1.898 267 A HA -0.050 4.247 4.320 -0.038 0.000 0.216 267 A C 1.725 179.425 177.584 0.192 0.000 1.181 267 A CA 1.998 54.119 52.037 0.141 0.000 0.620 267 A CB -0.295 18.763 19.000 0.097 0.000 0.819 267 A HN 0.619 nan 8.150 nan 0.000 0.442 268 K N -2.392 118.163 120.400 0.259 0.000 2.335 268 K HA 0.397 4.694 4.320 -0.038 0.000 0.195 268 K C 0.688 177.398 176.600 0.184 0.000 1.058 268 K CA 0.847 57.239 56.287 0.176 0.000 0.988 268 K CB 0.732 33.291 32.500 0.099 0.000 0.880 268 K HN 0.730 nan 8.250 nan 0.000 0.513 269 G N -0.012 108.941 108.800 0.256 0.000 2.343 269 G HA2 -0.085 3.852 3.960 -0.038 0.000 0.465 269 G HA3 -0.085 3.852 3.960 -0.038 0.000 0.465 269 G C -1.717 173.029 174.900 -0.257 0.000 1.282 269 G CA -0.985 44.164 45.100 0.082 0.000 0.996 269 G HN -0.013 nan 8.290 nan 0.000 0.521 270 R N 0.346 120.673 120.500 -0.289 0.000 2.196 270 R HA 0.457 4.774 4.340 -0.038 0.000 0.340 270 R C 0.599 176.800 176.300 -0.165 0.000 1.043 270 R CA -0.326 55.569 56.100 -0.341 0.000 0.883 270 R CB 0.834 30.940 30.300 -0.323 0.000 1.078 270 R HN 0.855 nan 8.270 nan 0.000 0.462 271 V N 5.235 125.061 119.914 -0.146 0.000 2.752 271 V HA -0.091 4.006 4.120 -0.038 0.000 0.306 271 V C -0.043 176.027 176.094 -0.039 0.000 1.099 271 V CA 0.720 62.979 62.300 -0.068 0.000 1.240 271 V CB 0.477 32.274 31.823 -0.044 0.000 0.887 271 V HN 0.734 nan 8.190 nan 0.000 0.499 272 N N 4.917 123.607 118.700 -0.015 0.000 2.491 272 N HA 0.468 5.185 4.740 -0.038 0.000 0.274 272 N C 0.401 175.929 175.510 0.031 0.000 1.023 272 N CA 0.161 53.216 53.050 0.009 0.000 0.902 272 N CB 2.012 40.504 38.487 0.007 0.000 1.267 272 N HN 0.723 nan 8.380 nan 0.000 0.503 273 A N 3.689 126.544 122.820 0.058 0.000 1.929 273 A HA -0.128 4.169 4.320 -0.038 0.000 0.216 273 A C 1.683 179.341 177.584 0.124 0.000 1.176 273 A CA 0.899 52.987 52.037 0.087 0.000 0.628 273 A CB -0.725 18.335 19.000 0.100 0.000 0.816 273 A HN 0.815 nan 8.150 nan 0.000 0.444 274 Y N 0.535 120.822 120.300 -0.021 0.000 2.293 274 Y HA -0.150 4.377 4.550 -0.039 0.000 0.291 274 Y C 2.171 178.080 175.900 0.015 0.000 1.137 274 Y CA 1.764 59.854 58.100 -0.016 0.000 1.202 274 Y CB 0.022 38.454 38.460 -0.047 0.000 0.990 274 Y HN 0.263 nan 8.280 nan 0.000 0.537 275 K N -0.225 120.101 120.400 -0.122 0.000 2.116 275 K HA -0.012 4.285 4.320 -0.038 0.000 0.203 275 K C 2.296 178.868 176.600 -0.045 0.000 1.052 275 K CA 0.734 56.929 56.287 -0.153 0.000 0.952 275 K CB -0.155 32.301 32.500 -0.074 0.000 0.729 275 K HN 0.304 nan 8.250 nan 0.000 0.446 276 A N 1.687 124.504 122.820 -0.005 0.000 1.877 276 A HA -0.147 4.150 4.320 -0.038 0.000 0.216 276 A C 2.410 180.029 177.584 0.059 0.000 1.186 276 A CA 1.913 53.956 52.037 0.011 0.000 0.620 276 A CB -0.999 18.001 19.000 0.000 0.000 0.822 276 A HN 0.197 nan 8.150 nan 0.000 0.443 277 V N -2.313 117.639 119.914 0.063 0.000 2.720 277 V HA -0.231 3.866 4.120 -0.038 0.000 0.256 277 V C 1.632 177.768 176.094 0.070 0.000 1.082 277 V CA 2.222 64.573 62.300 0.086 0.000 1.101 277 V CB -1.079 30.817 31.823 0.121 0.000 0.693 277 V HN 0.645 nan 8.190 nan 0.000 0.479 278 Q N -1.116 118.696 119.800 0.019 0.000 2.320 278 Q HA 0.243 4.560 4.340 -0.038 0.000 0.201 278 Q C 0.545 176.581 176.000 0.059 0.000 0.910 278 Q CA -0.251 55.553 55.803 0.002 0.000 0.946 278 Q CB 0.118 28.791 28.738 -0.109 0.000 1.062 278 Q HN 0.827 nan 8.270 nan 0.000 0.503 279 Y N 0.000 120.282 120.300 -0.029 0.000 2.660 279 Y HA 0.000 4.530 4.550 -0.033 0.000 0.201 279 Y CA 0.000 58.090 58.100 -0.016 0.000 1.940 279 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 279 Y HN 0.000 nan 8.280 nan 0.000 0.758