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 1ngw_1_A DATA FIRST_RESID 1 DATA SEQUENCE ELVMTQTPKF MSTTVGDRVS ITcKASQNVG TPVAWYQQKP GQSPKLLIYS DATA SEQUENCE ASNRYTGVPD RFTGSGSGTD FTLTISNMQS EDLADYFcQQ YSSYPLTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RNE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.600 176.600 -0.000 0.000 1.382 1 E CA 0.000 56.404 56.400 0.006 0.000 0.976 1 E CB 0.000 29.707 29.700 0.011 0.000 0.812 2 L N 4.538 125.753 121.223 -0.013 0.000 2.623 2 L HA 0.088 4.427 4.340 -0.001 0.000 0.281 2 L C 0.239 177.100 176.870 -0.015 0.000 1.150 2 L CA 0.140 54.969 54.840 -0.018 0.000 0.965 2 L CB -0.142 41.891 42.059 -0.042 0.000 1.303 2 L HN 0.336 nan 8.230 nan 0.000 0.467 3 V N 1.741 121.657 119.914 0.004 0.000 2.446 3 V HA 0.220 4.340 4.120 -0.001 0.000 0.276 3 V C 0.689 176.794 176.094 0.018 0.000 1.030 3 V CA -0.522 61.787 62.300 0.015 0.000 1.033 3 V CB 0.253 32.092 31.823 0.026 0.000 0.993 3 V HN 0.531 nan 8.190 nan 0.000 0.477 4 M N 5.847 125.454 119.600 0.012 0.000 2.201 4 M HA 0.259 4.739 4.480 -0.001 0.000 0.345 4 M C 0.500 176.827 176.300 0.046 0.000 1.352 4 M CA 0.182 55.490 55.300 0.013 0.000 1.218 4 M CB 0.876 33.458 32.600 -0.029 0.000 1.512 4 M HN 0.962 nan 8.290 nan 0.000 0.447 5 T N 1.435 116.025 114.554 0.060 0.000 2.771 5 T HA 0.442 4.792 4.350 -0.001 0.000 0.291 5 T C -0.292 174.460 174.700 0.088 0.000 0.954 5 T CA -0.673 61.468 62.100 0.070 0.000 1.045 5 T CB 1.776 70.684 68.868 0.066 0.000 0.917 5 T HN 0.692 nan 8.240 nan 0.000 0.484 6 Q N 2.259 122.112 119.800 0.087 0.000 2.282 6 Q HA 0.570 4.910 4.340 -0.001 0.000 0.260 6 Q C -1.151 174.907 176.000 0.097 0.000 0.964 6 Q CA -0.628 55.244 55.803 0.114 0.000 0.880 6 Q CB 1.491 30.289 28.738 0.101 0.000 1.286 6 Q HN 0.868 nan 8.270 nan 0.000 0.445 7 T N 4.938 119.563 114.554 0.118 0.000 2.933 7 T HA 0.498 4.848 4.350 -0.001 0.000 0.305 7 T C -2.594 172.157 174.700 0.084 0.000 1.092 7 T CA -1.029 61.124 62.100 0.089 0.000 1.008 7 T CB 1.770 70.687 68.868 0.082 0.000 1.102 7 T HN 0.513 nan 8.240 nan 0.000 0.469 8 P HA 0.421 nan 4.420 nan 0.000 0.302 8 P C 0.438 177.766 177.300 0.046 0.000 1.307 8 P CA -0.360 62.782 63.100 0.070 0.000 0.754 8 P CB 1.377 33.126 31.700 0.082 0.000 1.298 9 K N -1.517 118.928 120.400 0.074 0.000 2.202 9 K HA 0.228 4.547 4.320 -0.001 0.000 0.201 9 K C -0.162 176.297 176.600 -0.234 0.000 1.051 9 K CA 1.035 57.302 56.287 -0.032 0.000 0.977 9 K CB -0.030 32.562 32.500 0.154 0.000 0.792 9 K HN 0.333 nan 8.250 nan 0.000 0.469 10 F N 0.165 120.139 119.950 0.040 0.000 2.612 10 F HA 0.382 4.909 4.527 -0.001 0.000 0.332 10 F C -0.246 175.582 175.800 0.046 0.000 1.167 10 F CA -1.040 56.988 58.000 0.047 0.000 0.970 10 F CB 1.595 40.624 39.000 0.050 0.000 1.234 10 F HN -0.150 nan 8.300 nan 0.000 0.453 11 M N 2.061 121.771 119.600 0.185 0.000 2.823 11 M HA 0.789 5.268 4.480 -0.001 0.000 0.282 11 M C -0.656 175.724 176.300 0.133 0.000 1.177 11 M CA -0.568 54.806 55.300 0.123 0.000 0.871 11 M CB 1.964 34.597 32.600 0.056 0.000 1.595 11 M HN 0.329 nan 8.290 nan 0.000 0.524 12 S N 0.524 116.279 115.700 0.092 0.000 2.428 12 S HA 0.538 5.008 4.470 -0.001 0.000 0.269 12 S C -1.041 173.593 174.600 0.057 0.000 1.026 12 S CA -0.182 58.075 58.200 0.095 0.000 1.019 12 S CB -0.049 63.225 63.200 0.124 0.000 1.191 12 S HN 1.059 nan 8.310 nan 0.000 0.429 13 T N 1.511 116.085 114.554 0.033 0.000 2.905 13 T HA 0.814 5.163 4.350 -0.001 0.000 0.283 13 T C 0.056 174.755 174.700 -0.001 0.000 1.031 13 T CA -0.656 61.447 62.100 0.006 0.000 1.002 13 T CB 1.452 70.305 68.868 -0.024 0.000 1.200 13 T HN 0.465 nan 8.240 nan 0.000 0.560 14 T N 0.909 115.453 114.554 -0.017 0.000 2.944 14 T HA 0.534 4.883 4.350 -0.001 0.000 0.284 14 T C 0.028 174.703 174.700 -0.042 0.000 1.010 14 T CA -0.704 61.379 62.100 -0.029 0.000 1.025 14 T CB 1.229 70.084 68.868 -0.022 0.000 1.079 14 T HN 0.638 nan 8.240 nan 0.000 0.516 15 V N 2.005 121.889 119.914 -0.050 0.000 2.493 15 V HA 0.396 4.516 4.120 -0.001 0.000 0.292 15 V C 1.580 177.645 176.094 -0.049 0.000 1.016 15 V CA 1.132 63.401 62.300 -0.052 0.000 1.097 15 V CB -0.298 31.494 31.823 -0.053 0.000 0.947 15 V HN 1.283 nan 8.190 nan 0.000 0.479 16 G N 3.600 112.366 108.800 -0.056 0.000 2.232 16 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.226 16 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.226 16 G C 0.026 174.890 174.900 -0.060 0.000 0.996 16 G CA 0.194 45.261 45.100 -0.055 0.000 0.626 16 G HN 0.769 nan 8.290 nan 0.000 0.509 17 D N 0.582 120.947 120.400 -0.058 0.000 2.377 17 D HA 0.585 5.224 4.640 -0.001 0.000 0.245 17 D C 1.029 177.281 176.300 -0.081 0.000 1.196 17 D CA -0.295 53.671 54.000 -0.058 0.000 0.962 17 D CB 0.360 41.133 40.800 -0.044 0.000 1.127 17 D HN 0.624 nan 8.370 nan 0.000 0.471 18 R N 0.158 120.609 120.500 -0.081 0.000 2.604 18 R HA 0.639 4.979 4.340 -0.001 0.000 0.287 18 R C -1.473 174.762 176.300 -0.109 0.000 0.970 18 R CA -0.877 55.158 56.100 -0.108 0.000 0.946 18 R CB 1.204 31.445 30.300 -0.099 0.000 1.127 18 R HN 0.168 nan 8.270 nan 0.000 0.473 19 V N 1.726 121.550 119.914 -0.150 0.000 2.581 19 V HA 0.446 4.566 4.120 -0.001 0.000 0.303 19 V C -0.403 175.594 176.094 -0.162 0.000 1.041 19 V CA -0.736 61.475 62.300 -0.148 0.000 0.907 19 V CB 1.989 33.698 31.823 -0.190 0.000 0.994 19 V HN 0.899 nan 8.190 nan 0.000 0.442 20 S N 4.490 120.115 115.700 -0.125 0.000 2.647 20 S HA 0.716 5.186 4.470 -0.001 0.000 0.300 20 S C -0.729 173.812 174.600 -0.098 0.000 1.129 20 S CA -0.356 57.771 58.200 -0.122 0.000 1.029 20 S CB 1.153 64.306 63.200 -0.079 0.000 1.007 20 S HN 0.535 nan 8.310 nan 0.000 0.484 21 I N 2.738 123.226 120.570 -0.137 0.000 2.465 21 I HA 0.415 4.585 4.170 -0.001 0.000 0.291 21 I C -0.283 175.861 176.117 0.044 0.000 1.014 21 I CA -0.428 60.840 61.300 -0.053 0.000 1.093 21 I CB 2.315 40.259 38.000 -0.094 0.000 1.267 21 I HN 0.447 nan 8.210 nan 0.000 0.431 22 T N 3.672 118.323 114.554 0.161 0.000 2.888 22 T HA 0.402 4.751 4.350 -0.001 0.000 0.284 22 T C -0.961 173.945 174.700 0.345 0.000 1.017 22 T CA -0.550 61.695 62.100 0.241 0.000 1.022 22 T CB 1.848 70.799 68.868 0.139 0.000 1.013 22 T HN 0.599 nan 8.240 nan 0.000 0.465 23 c N 3.253 122.097 118.600 0.407 0.000 2.432 23 c HA 0.542 5.112 4.570 -0.001 0.000 0.334 23 c C -0.717 173.539 174.090 0.277 0.000 1.155 23 c CA -0.835 55.675 56.329 0.303 0.000 1.335 23 c CB -0.151 42.482 42.510 0.206 0.000 1.964 23 c HN 0.886 nan 8.230 nan 0.000 0.444 24 K N 4.083 124.592 120.400 0.182 0.000 2.159 24 K HA 0.723 5.042 4.320 -0.001 0.000 0.266 24 K C -0.009 176.673 176.600 0.136 0.000 0.975 24 K CA -0.182 56.200 56.287 0.159 0.000 0.865 24 K CB 1.902 34.462 32.500 0.101 0.000 1.087 24 K HN 0.746 nan 8.250 nan 0.000 0.446 25 A N 0.959 123.872 122.820 0.156 0.000 2.257 25 A HA 0.246 4.566 4.320 -0.001 0.000 0.289 25 A C 0.850 178.475 177.584 0.069 0.000 1.095 25 A CA -0.450 51.651 52.037 0.107 0.000 0.836 25 A CB 0.501 19.590 19.000 0.147 0.000 1.111 25 A HN 0.787 nan 8.150 nan 0.000 0.497 26 S N -0.974 114.753 115.700 0.044 0.000 2.535 26 S HA 0.230 4.700 4.470 -0.001 0.000 0.214 26 S C 0.300 174.917 174.600 0.027 0.000 0.980 26 S CA 0.333 58.552 58.200 0.033 0.000 0.907 26 S CB -0.346 62.868 63.200 0.024 0.000 0.790 26 S HN 0.906 nan 8.310 nan 0.000 0.510 27 Q N 0.152 119.971 119.800 0.032 0.000 2.527 27 Q HA 0.368 4.708 4.340 -0.001 0.000 0.280 27 Q C -1.733 174.290 176.000 0.037 0.000 0.977 27 Q CA -0.954 54.864 55.803 0.025 0.000 0.837 27 Q CB 0.281 29.025 28.738 0.011 0.000 1.454 27 Q HN 0.036 nan 8.270 nan 0.000 0.387 28 N N 0.334 119.053 118.700 0.032 0.000 2.412 28 N HA 0.052 4.791 4.740 -0.001 0.000 0.258 28 N C 0.653 176.186 175.510 0.038 0.000 1.236 28 N CA 0.774 53.852 53.050 0.046 0.000 0.882 28 N CB 1.213 39.713 38.487 0.023 0.000 1.066 28 N HN 0.578 nan 8.380 nan 0.000 0.465 29 V N 0.954 120.913 119.914 0.075 0.000 2.908 29 V HA 0.629 4.749 4.120 -0.001 0.000 0.240 29 V C 1.305 177.399 176.094 0.001 0.000 1.117 29 V CA 1.051 63.354 62.300 0.004 0.000 1.133 29 V CB -0.700 31.091 31.823 -0.053 0.000 0.857 29 V HN 0.852 nan 8.190 nan 0.000 0.478 30 G N 1.271 110.129 108.800 0.096 0.000 2.433 30 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.211 30 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.211 30 G C 0.812 175.789 174.900 0.129 0.000 1.214 30 G CA 0.865 46.004 45.100 0.065 0.000 1.271 30 G HN 1.234 nan 8.290 nan 0.000 0.503 31 T N -1.390 113.174 114.554 0.017 0.000 2.959 31 T HA 0.391 4.740 4.350 -0.001 0.000 0.254 31 T C -2.001 172.613 174.700 -0.143 0.000 1.003 31 T CA 0.801 62.917 62.100 0.028 0.000 0.950 31 T CB 0.753 69.631 68.868 0.017 0.000 1.090 31 T HN 0.394 nan 8.240 nan 0.000 0.503 32 P HA 0.366 nan 4.420 nan 0.000 0.235 32 P C -0.782 175.984 177.300 -0.891 0.000 1.720 32 P CA 0.187 62.731 63.100 -0.927 0.000 1.003 32 P CB -0.179 30.882 31.700 -1.064 0.000 1.968 33 V N 0.855 120.500 119.914 -0.448 0.000 2.815 33 V HA 0.856 4.976 4.120 -0.001 0.000 0.314 33 V C 0.225 176.301 176.094 -0.030 0.000 1.064 33 V CA -0.772 61.284 62.300 -0.406 0.000 0.952 33 V CB 2.069 33.324 31.823 -0.946 0.000 1.020 33 V HN 0.239 nan 8.190 nan 0.000 0.439 34 A N 2.251 125.014 122.820 -0.096 0.000 2.593 34 A HA 0.942 5.261 4.320 -0.001 0.000 0.290 34 A C -2.378 175.042 177.584 -0.274 0.000 1.126 34 A CA -0.600 51.419 52.037 -0.030 0.000 0.695 34 A CB 1.562 20.567 19.000 0.007 0.000 1.290 34 A HN 0.757 nan 8.150 nan 0.000 0.414 35 W N -0.786 120.454 121.300 -0.101 0.000 3.022 35 W HA 0.700 5.359 4.660 -0.001 0.000 0.335 35 W C -1.459 174.961 176.519 -0.166 0.000 1.133 35 W CA -0.050 57.326 57.345 0.052 0.000 1.219 35 W CB 1.548 31.086 29.460 0.130 0.000 1.409 35 W HN 0.613 nan 8.180 nan 0.000 0.507 36 Y N 0.775 121.328 120.300 0.422 0.000 2.536 36 Y HA 0.460 5.009 4.550 -0.001 0.000 0.347 36 Y C -0.197 175.831 175.900 0.214 0.000 1.000 36 Y CA -1.571 56.669 58.100 0.234 0.000 1.051 36 Y CB 2.144 40.678 38.460 0.123 0.000 1.259 36 Y HN 0.313 nan 8.280 nan 0.000 0.468 37 Q N 2.436 122.338 119.800 0.170 0.000 2.331 37 Q HA 0.369 4.708 4.340 -0.001 0.000 0.267 37 Q C -1.565 174.375 176.000 -0.100 0.000 1.006 37 Q CA -0.858 54.853 55.803 -0.155 0.000 0.818 37 Q CB 1.901 30.506 28.738 -0.222 0.000 1.276 37 Q HN 0.848 nan 8.270 nan 0.000 0.450 38 Q N 4.192 123.914 119.800 -0.130 0.000 2.339 38 Q HA 0.347 4.686 4.340 -0.001 0.000 0.268 38 Q C -1.309 174.642 176.000 -0.081 0.000 1.027 38 Q CA -0.520 55.249 55.803 -0.056 0.000 0.759 38 Q CB 1.305 30.059 28.738 0.026 0.000 1.244 38 Q HN 0.477 nan 8.270 nan 0.000 0.464 39 K N 3.991 124.352 120.400 -0.065 0.000 2.154 39 K HA 0.365 4.684 4.320 -0.001 0.000 0.264 39 K C -2.278 174.314 176.600 -0.013 0.000 1.008 39 K CA -1.818 54.446 56.287 -0.038 0.000 0.937 39 K CB 0.683 33.170 32.500 -0.022 0.000 1.002 39 K HN 0.523 nan 8.250 nan 0.000 0.469 40 P HA -0.119 nan 4.420 nan 0.000 0.261 40 P C 0.482 177.786 177.300 0.008 0.000 1.183 40 P CA 0.854 63.965 63.100 0.018 0.000 0.761 40 P CB 0.701 32.423 31.700 0.036 0.000 0.785 41 G N 3.256 112.057 108.800 0.001 0.000 3.662 41 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.251 41 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.251 41 G C 0.077 174.964 174.900 -0.022 0.000 1.815 41 G CA 0.126 45.222 45.100 -0.007 0.000 1.373 41 G HN 0.776 nan 8.290 nan 0.000 0.571 42 Q N 1.598 121.384 119.800 -0.024 0.000 2.726 42 Q HA 0.463 4.803 4.340 -0.001 0.000 0.242 42 Q C 1.028 176.996 176.000 -0.054 0.000 1.130 42 Q CA 0.658 56.440 55.803 -0.035 0.000 1.031 42 Q CB 0.255 28.976 28.738 -0.029 0.000 1.326 42 Q HN 1.296 nan 8.270 nan 0.000 0.572 43 S N -0.160 115.500 115.700 -0.067 0.000 2.652 43 S HA 0.507 4.977 4.470 -0.001 0.000 0.267 43 S C -2.337 172.204 174.600 -0.098 0.000 1.201 43 S CA -1.181 56.959 58.200 -0.100 0.000 0.996 43 S CB 0.287 63.422 63.200 -0.107 0.000 1.054 43 S HN 0.555 nan 8.310 nan 0.000 0.561 44 P HA 0.460 nan 4.420 nan 0.000 0.274 44 P C -1.137 176.153 177.300 -0.017 0.000 1.237 44 P CA -0.436 62.610 63.100 -0.089 0.000 0.793 44 P CB 0.342 31.918 31.700 -0.207 0.000 0.977 45 K N 1.183 121.607 120.400 0.040 0.000 2.324 45 K HA 0.468 4.787 4.320 -0.001 0.000 0.253 45 K C -0.932 175.697 176.600 0.048 0.000 0.932 45 K CA -0.835 55.459 56.287 0.012 0.000 0.799 45 K CB 1.158 33.642 32.500 -0.027 0.000 1.154 45 K HN 0.250 nan 8.250 nan 0.000 0.425 46 L N 4.176 125.354 121.223 -0.075 0.000 2.416 46 L HA 0.194 4.534 4.340 -0.001 0.000 0.272 46 L C -0.240 176.526 176.870 -0.172 0.000 1.161 46 L CA 0.649 55.340 54.840 -0.248 0.000 0.845 46 L CB 0.195 41.986 42.059 -0.447 0.000 1.119 46 L HN 0.827 nan 8.230 nan 0.000 0.464 47 L N 4.658 125.801 121.223 -0.133 0.000 2.515 47 L HA 0.390 4.730 4.340 -0.001 0.000 0.202 47 L C 0.035 176.952 176.870 0.078 0.000 1.056 47 L CA 0.106 54.919 54.840 -0.044 0.000 0.847 47 L CB 0.406 42.425 42.059 -0.067 0.000 1.131 47 L HN 0.479 nan 8.230 nan 0.000 0.484 48 I N -0.558 120.079 120.570 0.112 0.000 2.656 48 I HA 0.234 4.404 4.170 -0.001 0.000 0.292 48 I C -1.375 174.876 176.117 0.224 0.000 1.144 48 I CA -0.819 60.596 61.300 0.192 0.000 1.038 48 I CB 2.394 40.514 38.000 0.200 0.000 1.244 48 I HN -0.056 nan 8.210 nan 0.000 0.420 49 Y N 2.420 122.781 120.300 0.101 0.000 2.630 49 Y HA 0.630 5.180 4.550 -0.001 0.000 0.337 49 Y C 0.806 176.820 175.900 0.189 0.000 1.051 49 Y CA -2.061 56.113 58.100 0.124 0.000 1.121 49 Y CB 1.038 39.542 38.460 0.074 0.000 1.299 49 Y HN 0.570 nan 8.280 nan 0.000 0.498 50 S N 0.201 116.070 115.700 0.281 0.000 3.581 50 S HA -0.171 4.298 4.470 -0.001 0.000 0.354 50 S C 1.068 175.689 174.600 0.034 0.000 1.059 50 S CA 1.419 59.678 58.200 0.099 0.000 1.060 50 S CB -1.713 61.495 63.200 0.013 0.000 0.908 50 S HN 2.469 nan 8.310 nan 0.000 0.475 51 A N -1.371 121.512 122.820 0.106 0.000 3.292 51 A HA -0.341 3.978 4.320 -0.001 0.000 0.241 51 A C 1.730 179.426 177.584 0.188 0.000 0.569 51 A CA 2.610 54.774 52.037 0.212 0.000 1.149 51 A CB -2.570 16.594 19.000 0.274 0.000 1.321 51 A HN 2.175 nan 8.150 nan 0.000 0.679 52 S N -1.673 114.055 115.700 0.047 0.000 2.679 52 S HA 0.261 4.730 4.470 -0.001 0.000 0.258 52 S C 0.095 174.647 174.600 -0.080 0.000 1.068 52 S CA 0.378 58.584 58.200 0.011 0.000 1.115 52 S CB -0.075 63.136 63.200 0.018 0.000 1.078 52 S HN 0.605 nan 8.310 nan 0.000 0.603 53 N N 2.740 121.289 118.700 -0.253 0.000 2.530 53 N HA 0.333 5.073 4.740 -0.001 0.000 0.273 53 N C -0.423 174.939 175.510 -0.247 0.000 1.173 53 N CA -0.025 52.806 53.050 -0.364 0.000 0.967 53 N CB 0.410 38.420 38.487 -0.795 0.000 1.109 53 N HN 0.345 nan 8.380 nan 0.000 0.453 54 R N 0.988 121.474 120.500 -0.024 0.000 2.404 54 R HA 0.200 4.540 4.340 -0.001 0.000 0.291 54 R C -0.401 176.084 176.300 0.307 0.000 1.025 54 R CA -0.660 55.516 56.100 0.126 0.000 0.991 54 R CB 0.756 31.116 30.300 0.100 0.000 1.053 54 R HN 0.507 nan 8.270 nan 0.000 0.479 55 Y N 1.637 122.077 120.300 0.232 0.000 2.397 55 Y HA -0.048 4.501 4.550 -0.001 0.000 0.335 55 Y C 0.711 176.674 175.900 0.104 0.000 1.213 55 Y CA 0.073 58.295 58.100 0.204 0.000 1.391 55 Y CB 0.812 39.319 38.460 0.079 0.000 1.293 55 Y HN 0.639 nan 8.280 nan 0.000 0.557 56 T N 2.525 116.775 114.554 -0.506 0.000 2.905 56 T HA 0.350 4.699 4.350 -0.001 0.000 0.299 56 T C 1.036 175.647 174.700 -0.148 0.000 1.024 56 T CA 0.790 62.703 62.100 -0.311 0.000 1.151 56 T CB -0.173 68.457 68.868 -0.397 0.000 0.987 56 T HN 1.489 nan 8.240 nan 0.000 0.535 57 G N 2.672 111.451 108.800 -0.036 0.000 2.345 57 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.218 57 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.218 57 G C 0.165 175.100 174.900 0.058 0.000 1.058 57 G CA -0.209 44.904 45.100 0.022 0.000 0.632 57 G HN 1.267 nan 8.290 nan 0.000 0.508 58 V N 5.089 125.048 119.914 0.075 0.000 2.493 58 V HA 0.324 4.444 4.120 -0.001 0.000 0.292 58 V C -0.834 175.335 176.094 0.126 0.000 1.016 58 V CA -0.332 62.007 62.300 0.065 0.000 1.097 58 V CB 0.577 32.421 31.823 0.036 0.000 0.947 58 V HN 0.456 nan 8.190 nan 0.000 0.479 59 P HA 0.066 nan 4.420 nan 0.000 0.269 59 P C 0.303 177.741 177.300 0.229 0.000 1.209 59 P CA -0.218 63.006 63.100 0.207 0.000 0.776 59 P CB 0.654 32.488 31.700 0.223 0.000 0.876 60 D N 3.042 123.516 120.400 0.123 0.000 2.354 60 D HA -0.217 4.423 4.640 -0.001 0.000 0.216 60 D C 1.481 177.812 176.300 0.052 0.000 0.970 60 D CA 1.052 55.102 54.000 0.084 0.000 0.905 60 D CB -0.568 40.256 40.800 0.041 0.000 0.903 60 D HN 0.554 nan 8.370 nan 0.000 0.508 61 R N -0.444 120.072 120.500 0.026 0.000 2.235 61 R HA 0.008 4.348 4.340 -0.001 0.000 0.213 61 R C 0.072 176.235 176.300 -0.228 0.000 1.059 61 R CA 0.209 56.233 56.100 -0.128 0.000 0.997 61 R CB -0.577 29.590 30.300 -0.221 0.000 0.884 61 R HN 0.046 nan 8.270 nan 0.000 0.462 62 F N 1.452 121.381 119.950 -0.034 0.000 2.411 62 F HA 0.317 4.844 4.527 -0.001 0.000 0.350 62 F C 0.028 175.786 175.800 -0.070 0.000 1.114 62 F CA -0.172 57.792 58.000 -0.060 0.000 1.135 62 F CB 1.970 40.960 39.000 -0.016 0.000 1.120 62 F HN -0.173 nan 8.300 nan 0.000 0.495 63 T N 2.433 117.004 114.554 0.027 0.000 2.881 63 T HA 0.592 4.942 4.350 -0.001 0.000 0.290 63 T C -0.087 174.567 174.700 -0.076 0.000 1.000 63 T CA -0.856 61.234 62.100 -0.016 0.000 0.978 63 T CB 1.537 70.377 68.868 -0.047 0.000 0.997 63 T HN 0.783 nan 8.240 nan 0.000 0.443 64 G N 1.755 110.536 108.800 -0.032 0.000 2.416 64 G HA2 0.644 4.604 3.960 -0.001 0.000 0.324 64 G HA3 0.644 4.604 3.960 -0.001 0.000 0.324 64 G C -0.259 174.672 174.900 0.051 0.000 1.194 64 G CA -0.490 44.599 45.100 -0.017 0.000 0.922 64 G HN 0.838 nan 8.290 nan 0.000 0.467 65 S N 0.633 116.383 115.700 0.084 0.000 2.998 65 S HA 0.917 5.386 4.470 -0.001 0.000 0.321 65 S C 0.422 175.086 174.600 0.106 0.000 1.171 65 S CA -0.081 58.164 58.200 0.074 0.000 0.882 65 S CB 1.024 64.230 63.200 0.010 0.000 1.301 65 S HN 2.463 nan 8.310 nan 0.000 0.629 66 G N -0.174 108.629 108.800 0.005 0.000 2.856 66 G HA2 0.283 4.243 3.960 -0.001 0.000 0.674 66 G HA3 0.283 4.243 3.960 -0.001 0.000 0.674 66 G C -0.276 174.498 174.900 -0.210 0.000 1.519 66 G CA -0.030 45.002 45.100 -0.112 0.000 0.940 66 G HN 1.754 nan 8.290 nan 0.000 0.564 67 S N -0.889 114.558 115.700 -0.422 0.000 2.578 67 S HA 0.819 5.289 4.470 -0.001 0.000 0.272 67 S C 0.919 175.256 174.600 -0.437 0.000 1.145 67 S CA 1.283 59.231 58.200 -0.420 0.000 0.835 67 S CB 0.953 64.097 63.200 -0.092 0.000 1.104 67 S HN 3.007 nan 8.310 nan 0.000 0.458 68 G N 1.826 110.480 108.800 -0.243 0.000 5.064 68 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.277 68 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.277 68 G C 0.876 175.751 174.900 -0.042 0.000 1.580 68 G CA 1.190 46.228 45.100 -0.103 0.000 1.109 68 G HN 1.961 nan 8.290 nan 0.000 0.695 69 T N -2.683 111.764 114.554 -0.179 0.000 2.993 69 T HA 0.429 4.779 4.350 -0.001 0.000 0.260 69 T C -0.192 174.479 174.700 -0.049 0.000 0.939 69 T CA 1.124 63.237 62.100 0.023 0.000 0.886 69 T CB 1.006 69.889 68.868 0.026 0.000 1.209 69 T HN 0.366 nan 8.240 nan 0.000 0.518 70 D N 1.144 121.318 120.400 -0.377 0.000 2.344 70 D HA 0.651 5.291 4.640 -0.001 0.000 0.239 70 D C -1.290 174.681 176.300 -0.547 0.000 1.064 70 D CA -0.373 53.479 54.000 -0.246 0.000 0.829 70 D CB 1.052 41.779 40.800 -0.121 0.000 1.129 70 D HN 0.231 nan 8.370 nan 0.000 0.506 71 F N 0.259 120.299 119.950 0.150 0.000 2.579 71 F HA 0.669 5.195 4.527 -0.001 0.000 0.324 71 F C 0.732 176.739 175.800 0.346 0.000 1.058 71 F CA -0.822 57.328 58.000 0.251 0.000 0.944 71 F CB 2.338 41.520 39.000 0.303 0.000 1.245 71 F HN -0.006 nan 8.300 nan 0.000 0.477 72 T N 1.867 116.692 114.554 0.451 0.000 2.932 72 T HA 0.655 5.005 4.350 -0.001 0.000 0.318 72 T C -2.221 172.363 174.700 -0.194 0.000 1.265 72 T CA -0.517 61.679 62.100 0.160 0.000 1.036 72 T CB 1.341 70.238 68.868 0.049 0.000 1.209 72 T HN 0.636 nan 8.240 nan 0.000 0.484 73 L N 3.061 123.914 121.223 -0.617 0.000 2.365 73 L HA 0.857 5.197 4.340 -0.001 0.000 0.273 73 L C -0.572 176.038 176.870 -0.433 0.000 1.000 73 L CA 0.064 54.443 54.840 -0.768 0.000 0.819 73 L CB 2.332 43.531 42.059 -1.434 0.000 1.284 73 L HN 0.774 nan 8.230 nan 0.000 0.418 74 T N 5.528 119.907 114.554 -0.293 0.000 2.876 74 T HA 0.615 4.964 4.350 -0.001 0.000 0.289 74 T C -0.612 173.930 174.700 -0.263 0.000 1.014 74 T CA -0.216 61.740 62.100 -0.239 0.000 0.986 74 T CB 1.239 70.007 68.868 -0.167 0.000 1.021 74 T HN 0.416 nan 8.240 nan 0.000 0.458 75 I N 2.585 122.966 120.570 -0.314 0.000 2.359 75 I HA 0.229 4.399 4.170 -0.001 0.000 0.284 75 I C 1.249 177.182 176.117 -0.306 0.000 1.018 75 I CA -0.369 60.666 61.300 -0.442 0.000 1.173 75 I CB 1.652 39.355 38.000 -0.496 0.000 1.326 75 I HN 0.620 nan 8.210 nan 0.000 0.462 76 S N 3.868 119.404 115.700 -0.273 0.000 2.348 76 S HA -0.065 4.405 4.470 -0.001 0.000 0.221 76 S C 1.002 175.507 174.600 -0.158 0.000 1.033 76 S CA 1.292 59.385 58.200 -0.179 0.000 1.010 76 S CB -0.098 63.018 63.200 -0.140 0.000 0.891 76 S HN 0.628 nan 8.310 nan 0.000 0.442 77 N N 1.358 119.951 118.700 -0.178 0.000 2.918 77 N HA 0.273 5.012 4.740 -0.001 0.000 0.270 77 N C -0.828 174.593 175.510 -0.147 0.000 1.536 77 N CA -0.170 52.801 53.050 -0.133 0.000 0.877 77 N CB 0.812 39.239 38.487 -0.099 0.000 1.190 77 N HN 0.225 nan 8.380 nan 0.000 0.492 78 M N 1.906 121.414 119.600 -0.154 0.000 2.394 78 M HA -0.117 4.363 4.480 -0.001 0.000 0.394 78 M C -0.395 175.854 176.300 -0.085 0.000 1.611 78 M CA 0.994 56.213 55.300 -0.135 0.000 0.941 78 M CB -0.074 32.462 32.600 -0.107 0.000 2.094 78 M HN 0.241 nan 8.290 nan 0.000 0.485 79 Q N 3.142 122.904 119.800 -0.064 0.000 2.387 79 Q HA 0.299 4.639 4.340 -0.001 0.000 0.273 79 Q C 0.719 176.716 176.000 -0.005 0.000 1.089 79 Q CA -0.483 55.301 55.803 -0.032 0.000 0.824 79 Q CB 1.611 30.337 28.738 -0.019 0.000 1.367 79 Q HN 0.843 nan 8.270 nan 0.000 0.443 80 S N 1.179 116.871 115.700 -0.013 0.000 2.428 80 S HA -0.217 4.253 4.470 -0.001 0.000 0.240 80 S C 0.922 175.537 174.600 0.025 0.000 1.036 80 S CA 1.942 60.136 58.200 -0.009 0.000 1.009 80 S CB 0.062 63.243 63.200 -0.031 0.000 0.803 80 S HN 0.539 nan 8.310 nan 0.000 0.486 81 E N 0.894 121.121 120.200 0.044 0.000 2.516 81 E HA 0.027 4.377 4.350 -0.001 0.000 0.199 81 E C 0.797 177.483 176.600 0.144 0.000 1.069 81 E CA 0.496 56.943 56.400 0.077 0.000 0.876 81 E CB -0.037 29.710 29.700 0.078 0.000 0.843 81 E HN 0.512 nan 8.360 nan 0.000 0.530 82 D N -0.326 120.171 120.400 0.162 0.000 2.433 82 D HA 0.054 4.693 4.640 -0.001 0.000 0.211 82 D C 0.326 176.808 176.300 0.303 0.000 1.114 82 D CA -0.213 53.967 54.000 0.301 0.000 0.837 82 D CB 0.368 41.310 40.800 0.237 0.000 0.984 82 D HN 0.197 nan 8.370 nan 0.000 0.505 83 L N 1.423 122.747 121.223 0.169 0.000 2.584 83 L HA 0.273 4.613 4.340 -0.001 0.000 0.272 83 L C -0.051 176.899 176.870 0.134 0.000 1.195 83 L CA 0.256 55.181 54.840 0.142 0.000 0.920 83 L CB -0.064 42.032 42.059 0.062 0.000 1.173 83 L HN 0.041 nan 8.230 nan 0.000 0.489 84 A N 3.957 126.874 122.820 0.162 0.000 2.429 84 A HA 0.417 4.737 4.320 -0.001 0.000 0.295 84 A C -1.908 175.680 177.584 0.006 0.000 1.032 84 A CA -0.744 51.302 52.037 0.015 0.000 0.572 84 A CB 0.350 19.253 19.000 -0.162 0.000 1.487 84 A HN 0.560 nan 8.150 nan 0.000 0.632 85 D N -0.313 120.005 120.400 -0.136 0.000 2.185 85 D HA 0.693 5.332 4.640 -0.001 0.000 0.247 85 D C -1.420 174.713 176.300 -0.278 0.000 1.027 85 D CA 0.538 54.481 54.000 -0.095 0.000 0.861 85 D CB 0.997 41.789 40.800 -0.013 0.000 1.202 85 D HN 0.375 nan 8.370 nan 0.000 0.453 86 Y N 0.411 120.670 120.300 -0.068 0.000 2.485 86 Y HA 0.581 5.130 4.550 -0.001 0.000 0.345 86 Y C -0.573 175.285 175.900 -0.070 0.000 0.998 86 Y CA -0.927 57.233 58.100 0.101 0.000 1.059 86 Y CB 1.578 40.138 38.460 0.166 0.000 1.234 86 Y HN 0.209 nan 8.280 nan 0.000 0.461 87 F N 1.138 121.351 119.950 0.439 0.000 2.565 87 F HA 0.544 5.070 4.527 -0.001 0.000 0.313 87 F C -0.452 175.554 175.800 0.342 0.000 1.091 87 F CA -1.024 57.170 58.000 0.323 0.000 0.915 87 F CB 1.497 40.579 39.000 0.137 0.000 1.208 87 F HN 0.514 nan 8.300 nan 0.000 0.453 88 c N 3.652 122.372 118.600 0.199 0.000 2.358 88 c HA 0.759 5.328 4.570 -0.001 0.000 0.342 88 c C -0.620 173.438 174.090 -0.053 0.000 1.234 88 c CA -0.088 55.965 56.329 -0.459 0.000 1.969 88 c CB 0.798 42.809 42.510 -0.831 0.000 2.346 88 c HN 0.933 nan 8.230 nan 0.000 0.525 89 Q N 3.210 122.917 119.800 -0.155 0.000 2.451 89 Q HA 0.491 4.831 4.340 -0.001 0.000 0.281 89 Q C -1.688 174.182 176.000 -0.215 0.000 1.099 89 Q CA -0.379 55.367 55.803 -0.096 0.000 0.806 89 Q CB 1.964 30.795 28.738 0.156 0.000 1.419 89 Q HN 0.868 nan 8.270 nan 0.000 0.427 90 Q N 2.549 122.208 119.800 -0.235 0.000 2.321 90 Q HA 0.204 4.544 4.340 -0.001 0.000 0.270 90 Q C -1.935 174.002 176.000 -0.106 0.000 1.032 90 Q CA -0.454 55.215 55.803 -0.224 0.000 0.784 90 Q CB 1.228 29.814 28.738 -0.252 0.000 1.264 90 Q HN 0.827 nan 8.270 nan 0.000 0.448 91 Y N 1.960 122.115 120.300 -0.242 0.000 2.629 91 Y HA 0.395 4.945 4.550 -0.001 0.000 0.282 91 Y C 0.319 176.077 175.900 -0.237 0.000 0.994 91 Y CA -0.054 57.910 58.100 -0.227 0.000 1.126 91 Y CB 0.096 38.464 38.460 -0.154 0.000 1.187 91 Y HN 0.476 nan 8.280 nan 0.000 0.600 92 S N -1.357 114.144 115.700 -0.332 0.000 2.499 92 S HA 0.278 4.748 4.470 -0.001 0.000 0.225 92 S C 0.565 174.988 174.600 -0.295 0.000 1.050 92 S CA 0.365 58.379 58.200 -0.311 0.000 0.928 92 S CB 0.189 63.229 63.200 -0.266 0.000 0.803 92 S HN 0.330 nan 8.310 nan 0.000 0.506 93 S N 0.081 115.609 115.700 -0.286 0.000 2.536 93 S HA 0.679 5.149 4.470 -0.001 0.000 0.287 93 S C -1.648 172.795 174.600 -0.262 0.000 1.101 93 S CA -0.691 57.352 58.200 -0.262 0.000 0.950 93 S CB 0.647 63.770 63.200 -0.128 0.000 1.056 93 S HN 0.276 nan 8.310 nan 0.000 0.481 94 Y N 3.785 124.068 120.300 -0.029 0.000 2.309 94 Y HA 0.420 4.970 4.550 -0.001 0.000 0.327 94 Y C -1.312 174.568 175.900 -0.033 0.000 1.172 94 Y CA -1.628 56.453 58.100 -0.032 0.000 1.280 94 Y CB 0.230 38.678 38.460 -0.021 0.000 1.234 94 Y HN 0.531 nan 8.280 nan 0.000 0.512 95 P HA 0.184 nan 4.420 nan 0.000 0.281 95 P C -1.061 176.272 177.300 0.057 0.000 1.249 95 P CA -0.566 62.632 63.100 0.162 0.000 0.810 95 P CB 1.139 32.881 31.700 0.070 0.000 1.008 96 L N 1.877 123.134 121.223 0.057 0.000 2.525 96 L HA 0.125 4.464 4.340 -0.001 0.000 0.278 96 L C 1.016 177.718 176.870 -0.281 0.000 1.218 96 L CA 1.491 56.249 54.840 -0.137 0.000 0.878 96 L CB -0.630 41.335 42.059 -0.155 0.000 1.127 96 L HN 0.463 nan 8.230 nan 0.000 0.492 97 T N 3.250 117.585 114.554 -0.366 0.000 2.908 97 T HA 0.672 5.021 4.350 -0.001 0.000 0.290 97 T C -0.627 173.780 174.700 -0.489 0.000 1.034 97 T CA -0.372 61.533 62.100 -0.324 0.000 1.010 97 T CB 1.131 69.914 68.868 -0.141 0.000 1.068 97 T HN 0.054 nan 8.240 nan 0.000 0.481 98 F N 0.459 120.394 119.950 -0.024 0.000 2.538 98 F HA 0.688 5.214 4.527 -0.001 0.000 0.325 98 F C 1.006 176.833 175.800 0.045 0.000 1.066 98 F CA -0.804 57.195 58.000 -0.002 0.000 0.946 98 F CB 1.431 40.411 39.000 -0.032 0.000 1.199 98 F HN 0.735 nan 8.300 nan 0.000 0.473 99 G N -0.124 108.850 108.800 0.289 0.000 2.528 99 G HA2 0.409 4.368 3.960 -0.001 0.000 0.289 99 G HA3 0.409 4.368 3.960 -0.001 0.000 0.289 99 G C 0.932 175.975 174.900 0.238 0.000 1.192 99 G CA -0.312 44.894 45.100 0.178 0.000 0.921 99 G HN 0.928 nan 8.290 nan 0.000 0.512 100 G N -1.163 107.715 108.800 0.130 0.000 2.535 100 G HA2 0.424 4.384 3.960 -0.001 0.000 0.218 100 G HA3 0.424 4.384 3.960 -0.001 0.000 0.218 100 G C 1.067 175.945 174.900 -0.037 0.000 1.122 100 G CA 1.039 46.199 45.100 0.099 0.000 0.769 100 G HN 2.007 nan 8.290 nan 0.000 0.549 101 G N -1.919 106.747 108.800 -0.225 0.000 2.705 101 G HA2 0.146 4.106 3.960 -0.001 0.000 0.686 101 G HA3 0.146 4.106 3.960 -0.001 0.000 0.686 101 G C -0.497 174.142 174.900 -0.436 0.000 1.285 101 G CA -0.346 44.281 45.100 -0.788 0.000 0.800 101 G HN 0.716 nan 8.290 nan 0.000 0.611 102 T N 1.457 115.786 114.554 -0.376 0.000 2.861 102 T HA 0.604 4.953 4.350 -0.001 0.000 0.287 102 T C 0.049 174.642 174.700 -0.178 0.000 1.003 102 T CA -0.655 61.317 62.100 -0.212 0.000 0.977 102 T CB 2.037 70.886 68.868 -0.031 0.000 0.996 102 T HN 0.714 nan 8.240 nan 0.000 0.448 103 K N 2.182 122.433 120.400 -0.248 0.000 2.213 103 K HA 0.606 4.925 4.320 -0.001 0.000 0.270 103 K C -1.153 175.492 176.600 0.075 0.000 1.002 103 K CA -0.598 55.629 56.287 -0.100 0.000 0.868 103 K CB 0.754 33.136 32.500 -0.197 0.000 1.093 103 K HN 0.355 nan 8.250 nan 0.000 0.454 104 V N 5.287 125.299 119.914 0.163 0.000 2.326 104 V HA 0.246 4.365 4.120 -0.001 0.000 0.281 104 V C -0.112 176.083 176.094 0.168 0.000 1.015 104 V CA -0.811 61.593 62.300 0.174 0.000 0.823 104 V CB 0.911 32.863 31.823 0.215 0.000 1.009 104 V HN 0.811 nan 8.190 nan 0.000 0.436 105 E N 4.271 124.572 120.200 0.170 0.000 2.561 105 E HA 0.658 5.008 4.350 -0.001 0.000 0.254 105 E C -0.719 175.947 176.600 0.110 0.000 1.213 105 E CA -0.722 55.779 56.400 0.168 0.000 0.995 105 E CB 2.337 32.181 29.700 0.241 0.000 1.233 105 E HN 0.456 nan 8.360 nan 0.000 0.556 106 I N 0.701 121.321 120.570 0.083 0.000 2.569 106 I HA 0.216 4.386 4.170 -0.001 0.000 0.290 106 I C -0.170 175.939 176.117 -0.014 0.000 1.088 106 I CA -0.726 60.581 61.300 0.011 0.000 1.047 106 I CB 1.919 39.884 38.000 -0.058 0.000 1.237 106 I HN 0.045 nan 8.210 nan 0.000 0.421 107 K N 6.215 126.617 120.400 0.003 0.000 2.185 107 K HA 0.702 5.022 4.320 -0.001 0.000 0.271 107 K C -0.461 176.048 176.600 -0.151 0.000 1.013 107 K CA -0.625 55.673 56.287 0.018 0.000 0.943 107 K CB 1.505 34.050 32.500 0.074 0.000 0.998 107 K HN 0.672 nan 8.250 nan 0.000 0.468 108 R N -1.626 118.727 120.500 -0.245 0.000 2.741 108 R HA 0.169 4.509 4.340 -0.001 0.000 0.276 108 R C -0.762 175.480 176.300 -0.095 0.000 1.028 108 R CA -0.982 54.964 56.100 -0.258 0.000 0.865 108 R CB 0.164 30.195 30.300 -0.449 0.000 1.268 108 R HN 0.662 nan 8.270 nan 0.000 0.475 109 T N -0.863 113.677 114.554 -0.023 0.000 2.791 109 T HA 0.261 4.610 4.350 -0.001 0.000 0.323 109 T C 1.041 175.868 174.700 0.212 0.000 1.082 109 T CA -0.235 61.916 62.100 0.085 0.000 1.084 109 T CB 0.503 69.404 68.868 0.055 0.000 0.992 109 T HN 0.826 nan 8.240 nan 0.000 0.547 110 V N -0.623 119.447 119.914 0.260 0.000 3.185 110 V HA 0.726 4.846 4.120 -0.001 0.000 0.305 110 V C 0.258 176.535 176.094 0.305 0.000 1.090 110 V CA -0.595 61.919 62.300 0.357 0.000 1.107 110 V CB -0.131 31.821 31.823 0.215 0.000 1.061 110 V HN 1.489 nan 8.190 nan 0.000 0.480 111 A N 2.165 125.218 122.820 0.388 0.000 2.488 111 A HA 0.867 5.187 4.320 -0.001 0.000 0.298 111 A C -0.234 177.530 177.584 0.299 0.000 1.044 111 A CA -0.360 51.846 52.037 0.282 0.000 0.693 111 A CB 1.396 20.533 19.000 0.229 0.000 1.272 111 A HN 2.258 nan 8.150 nan 0.000 0.402 112 A N 3.972 126.913 122.820 0.202 0.000 2.302 112 A HA 0.675 4.995 4.320 -0.001 0.000 0.295 112 A C -2.070 175.560 177.584 0.075 0.000 1.235 112 A CA -1.312 50.812 52.037 0.145 0.000 0.876 112 A CB -0.439 18.624 19.000 0.104 0.000 1.133 112 A HN 0.592 nan 8.150 nan 0.000 0.533 113 P HA 0.163 nan 4.420 nan 0.000 0.271 113 P C -0.337 176.923 177.300 -0.066 0.000 1.216 113 P CA 0.021 63.136 63.100 0.025 0.000 0.776 113 P CB 0.987 32.560 31.700 -0.211 0.000 0.881 114 S N 0.892 116.557 115.700 -0.058 0.000 2.554 114 S HA 0.472 4.942 4.470 -0.001 0.000 0.278 114 S C 0.242 174.579 174.600 -0.439 0.000 1.242 114 S CA -0.624 57.433 58.200 -0.238 0.000 1.051 114 S CB 1.015 64.103 63.200 -0.187 0.000 0.986 114 S HN 0.434 nan 8.310 nan 0.000 0.502 115 V N 0.454 119.979 119.914 -0.648 0.000 2.680 115 V HA 0.822 4.942 4.120 -0.001 0.000 0.309 115 V C -1.268 174.291 176.094 -0.891 0.000 1.052 115 V CA -0.956 60.973 62.300 -0.618 0.000 0.908 115 V CB 0.893 32.508 31.823 -0.347 0.000 1.001 115 V HN 0.724 nan 8.190 nan 0.000 0.431 116 F N 3.368 123.225 119.950 -0.156 0.000 2.576 116 F HA 0.786 5.313 4.527 -0.001 0.000 0.313 116 F C -0.478 175.095 175.800 -0.379 0.000 1.078 116 F CA -0.889 56.941 58.000 -0.283 0.000 0.921 116 F CB 2.136 40.906 39.000 -0.384 0.000 1.232 116 F HN 0.484 nan 8.300 nan 0.000 0.459 117 I N 2.279 122.740 120.570 -0.182 0.000 2.441 117 I HA 0.545 4.714 4.170 -0.001 0.000 0.295 117 I C -1.607 174.421 176.117 -0.148 0.000 0.994 117 I CA -1.154 60.124 61.300 -0.036 0.000 1.144 117 I CB 0.847 38.987 38.000 0.233 0.000 1.314 117 I HN 0.321 nan 8.210 nan 0.000 0.445 118 F N 8.339 128.494 119.950 0.343 0.000 2.382 118 F HA 0.537 5.064 4.527 -0.001 0.000 0.361 118 F C -2.167 173.692 175.800 0.097 0.000 1.109 118 F CA -2.769 55.336 58.000 0.176 0.000 1.031 118 F CB 0.933 40.008 39.000 0.124 0.000 1.234 118 F HN 0.297 nan 8.300 nan 0.000 0.445 119 P HA 0.103 nan 4.420 nan 0.000 0.267 119 P C -2.320 174.891 177.300 -0.149 0.000 1.205 119 P CA -0.860 62.017 63.100 -0.370 0.000 0.765 119 P CB -0.056 31.304 31.700 -0.567 0.000 0.828 120 P HA -0.026 nan 4.420 nan 0.000 0.266 120 P C -0.279 176.900 177.300 -0.201 0.000 1.195 120 P CA 0.159 63.108 63.100 -0.252 0.000 0.768 120 P CB 0.394 31.794 31.700 -0.501 0.000 0.838 121 S N 1.257 116.867 115.700 -0.151 0.000 2.576 121 S HA 0.053 4.523 4.470 -0.001 0.000 0.276 121 S C 0.978 175.515 174.600 -0.105 0.000 1.339 121 S CA -0.516 57.616 58.200 -0.112 0.000 1.039 121 S CB 0.464 63.605 63.200 -0.098 0.000 0.902 121 S HN 0.417 nan 8.310 nan 0.000 0.516 122 D N 1.317 121.675 120.400 -0.070 0.000 2.190 122 D HA -0.170 4.470 4.640 -0.001 0.000 0.200 122 D C 1.647 177.917 176.300 -0.051 0.000 0.992 122 D CA 1.526 55.497 54.000 -0.047 0.000 0.854 122 D CB -0.066 40.719 40.800 -0.025 0.000 0.936 122 D HN 0.869 nan 8.370 nan 0.000 0.462 123 E N 0.848 121.015 120.200 -0.056 0.000 2.021 123 E HA -0.245 4.104 4.350 -0.001 0.000 0.200 123 E C 2.132 178.696 176.600 -0.059 0.000 1.015 123 E CA 1.164 57.533 56.400 -0.051 0.000 0.824 123 E CB -0.014 29.654 29.700 -0.053 0.000 0.762 123 E HN 0.193 nan 8.360 nan 0.000 0.454 124 Q N 0.264 120.017 119.800 -0.078 0.000 2.112 124 Q HA -0.215 4.125 4.340 -0.001 0.000 0.206 124 Q C 2.452 178.401 176.000 -0.086 0.000 0.987 124 Q CA 1.479 57.231 55.803 -0.085 0.000 0.858 124 Q CB -0.160 28.513 28.738 -0.109 0.000 0.905 124 Q HN 0.386 nan 8.270 nan 0.000 0.420 125 L N 0.623 121.785 121.223 -0.102 0.000 2.034 125 L HA -0.319 4.020 4.340 -0.001 0.000 0.217 125 L C 2.576 179.422 176.870 -0.039 0.000 1.077 125 L CA 1.535 56.326 54.840 -0.082 0.000 0.769 125 L CB -0.686 41.336 42.059 -0.061 0.000 0.890 125 L HN 0.213 nan 8.230 nan 0.000 0.435 126 K N 0.180 120.562 120.400 -0.030 0.000 2.044 126 K HA -0.191 4.128 4.320 -0.001 0.000 0.210 126 K C 2.117 178.706 176.600 -0.018 0.000 1.049 126 K CA 1.914 58.191 56.287 -0.017 0.000 0.927 126 K CB -0.901 31.588 32.500 -0.018 0.000 0.713 126 K HN 0.487 nan 8.250 nan 0.000 0.443 127 S N 0.044 115.728 115.700 -0.027 0.000 2.571 127 S HA -0.021 4.448 4.470 -0.001 0.000 0.245 127 S C 1.198 175.785 174.600 -0.021 0.000 0.976 127 S CA 0.951 59.136 58.200 -0.025 0.000 0.954 127 S CB -0.625 62.556 63.200 -0.032 0.000 0.756 127 S HN 0.494 nan 8.310 nan 0.000 0.535 128 G N -0.367 108.421 108.800 -0.020 0.000 2.212 128 G HA2 -0.145 3.815 3.960 -0.001 0.000 0.255 128 G HA3 -0.145 3.815 3.960 -0.001 0.000 0.255 128 G C 0.002 174.891 174.900 -0.018 0.000 1.062 128 G CA 0.048 45.141 45.100 -0.011 0.000 0.815 128 G HN 0.842 nan 8.290 nan 0.000 0.497 129 T N -1.002 113.527 114.554 -0.041 0.000 2.942 129 T HA 0.728 5.077 4.350 -0.001 0.000 0.327 129 T C -0.458 174.175 174.700 -0.112 0.000 1.360 129 T CA 0.246 62.311 62.100 -0.057 0.000 1.055 129 T CB 1.977 70.813 68.868 -0.053 0.000 1.261 129 T HN 1.649 nan 8.240 nan 0.000 0.485 130 A N 1.845 124.578 122.820 -0.145 0.000 2.409 130 A HA 0.716 5.035 4.320 -0.001 0.000 0.300 130 A C -0.064 177.368 177.584 -0.254 0.000 1.273 130 A CA -0.553 51.311 52.037 -0.288 0.000 0.774 130 A CB 0.734 19.462 19.000 -0.452 0.000 1.144 130 A HN 0.595 nan 8.150 nan 0.000 0.472 131 S N 1.144 116.716 115.700 -0.213 0.000 2.452 131 S HA 0.489 4.959 4.470 -0.001 0.000 0.284 131 S C -0.037 174.474 174.600 -0.148 0.000 1.171 131 S CA -0.258 57.847 58.200 -0.158 0.000 1.064 131 S CB 0.767 63.909 63.200 -0.096 0.000 0.967 131 S HN 0.556 nan 8.310 nan 0.000 0.484 132 V N 5.188 125.011 119.914 -0.151 0.000 2.417 132 V HA 0.481 4.601 4.120 -0.001 0.000 0.291 132 V C -0.294 175.882 176.094 0.136 0.000 1.024 132 V CA -0.641 61.645 62.300 -0.024 0.000 0.861 132 V CB 1.720 33.462 31.823 -0.136 0.000 0.985 132 V HN 0.610 nan 8.190 nan 0.000 0.436 133 V N 4.059 124.186 119.914 0.355 0.000 2.448 133 V HA 0.409 4.529 4.120 -0.001 0.000 0.295 133 V C -0.194 176.227 176.094 0.544 0.000 1.025 133 V CA -0.484 62.088 62.300 0.453 0.000 0.859 133 V CB 1.706 33.762 31.823 0.387 0.000 0.988 133 V HN 1.008 nan 8.190 nan 0.000 0.431 134 c N 7.259 126.171 118.600 0.519 0.000 2.351 134 c HA 0.710 5.280 4.570 -0.001 0.000 0.326 134 c C -0.644 173.558 174.090 0.186 0.000 1.272 134 c CA -0.553 55.914 56.329 0.230 0.000 1.650 134 c CB 0.449 42.902 42.510 -0.094 0.000 2.257 134 c HN 0.887 nan 8.230 nan 0.000 0.505 135 L N 6.669 127.978 121.223 0.142 0.000 2.356 135 L HA 0.654 4.993 4.340 -0.001 0.000 0.277 135 L C -1.545 175.411 176.870 0.142 0.000 0.996 135 L CA -0.431 54.537 54.840 0.213 0.000 0.822 135 L CB 1.640 43.915 42.059 0.361 0.000 1.256 135 L HN 0.652 nan 8.230 nan 0.000 0.413 136 L N 5.542 126.852 121.223 0.144 0.000 2.301 136 L HA 0.440 4.779 4.340 -0.001 0.000 0.278 136 L C 0.126 177.190 176.870 0.323 0.000 1.022 136 L CA -0.080 54.819 54.840 0.099 0.000 0.854 136 L CB 0.831 42.844 42.059 -0.077 0.000 1.226 136 L HN 0.506 nan 8.230 nan 0.000 0.429 137 N N 3.585 122.457 118.700 0.287 0.000 2.479 137 N HA 0.214 4.954 4.740 -0.001 0.000 0.285 137 N C -0.415 175.267 175.510 0.287 0.000 1.075 137 N CA -0.265 52.974 53.050 0.314 0.000 0.967 137 N CB 0.987 39.696 38.487 0.370 0.000 1.137 137 N HN 0.445 nan 8.380 nan 0.000 0.472 138 N N 1.801 120.603 118.700 0.170 0.000 2.620 138 N HA -0.241 4.499 4.740 -0.001 0.000 0.293 138 N C -0.908 174.674 175.510 0.119 0.000 1.178 138 N CA 0.999 54.083 53.050 0.056 0.000 0.750 138 N CB -1.266 37.260 38.487 0.065 0.000 0.949 138 N HN 0.431 nan 8.380 nan 0.000 0.555 139 F N -0.714 119.278 119.950 0.071 0.000 2.675 139 F HA 0.841 5.368 4.527 -0.001 0.000 0.324 139 F C -0.874 175.055 175.800 0.215 0.000 1.106 139 F CA -1.387 56.637 58.000 0.040 0.000 0.970 139 F CB 1.388 40.276 39.000 -0.187 0.000 1.385 139 F HN 0.085 nan 8.300 nan 0.000 0.489 140 Y N 1.525 122.002 120.300 0.295 0.000 2.521 140 Y HA 0.526 5.076 4.550 -0.001 0.000 0.328 140 Y C -2.976 173.208 175.900 0.474 0.000 1.151 140 Y CA -2.058 56.235 58.100 0.322 0.000 1.054 140 Y CB 2.506 41.068 38.460 0.170 0.000 1.338 140 Y HN 0.537 nan 8.280 nan 0.000 0.453 141 P HA 0.183 nan 4.420 nan 0.000 0.289 141 P C -0.214 177.081 177.300 -0.008 0.000 1.299 141 P CA -0.036 62.580 63.100 -0.806 0.000 0.766 141 P CB 0.845 32.164 31.700 -0.635 0.000 1.226 142 R N -1.041 119.368 120.500 -0.153 0.000 2.236 142 R HA 0.044 4.384 4.340 -0.001 0.000 0.208 142 R C 0.000 176.363 176.300 0.105 0.000 1.036 142 R CA 0.574 56.651 56.100 -0.039 0.000 1.001 142 R CB -0.762 29.093 30.300 -0.740 0.000 0.896 142 R HN 0.238 nan 8.270 nan 0.000 0.464 143 E N 1.837 122.050 120.200 0.021 0.000 2.271 143 E HA 0.200 4.550 4.350 -0.001 0.000 0.255 143 E C -0.855 175.790 176.600 0.075 0.000 1.177 143 E CA 0.492 56.902 56.400 0.016 0.000 0.946 143 E CB 0.903 30.588 29.700 -0.026 0.000 1.009 143 E HN 0.438 nan 8.360 nan 0.000 0.451 144 A N 3.935 126.760 122.820 0.010 0.000 2.398 144 A HA 0.520 4.840 4.320 -0.001 0.000 0.301 144 A C -0.698 176.836 177.584 -0.083 0.000 1.041 144 A CA -0.980 51.013 52.037 -0.074 0.000 0.711 144 A CB 1.106 19.895 19.000 -0.352 0.000 1.240 144 A HN 0.396 nan 8.150 nan 0.000 0.420 145 K N 1.604 121.954 120.400 -0.083 0.000 2.281 145 K HA 0.482 4.801 4.320 -0.001 0.000 0.272 145 K C -0.533 176.002 176.600 -0.107 0.000 1.048 145 K CA -0.473 55.770 56.287 -0.074 0.000 0.898 145 K CB 1.497 33.963 32.500 -0.058 0.000 1.128 145 K HN 0.582 nan 8.250 nan 0.000 0.460 146 V N 0.978 120.833 119.914 -0.099 0.000 2.328 146 V HA 0.350 4.469 4.120 -0.001 0.000 0.278 146 V C -0.442 175.585 176.094 -0.112 0.000 1.021 146 V CA -0.848 61.364 62.300 -0.147 0.000 0.838 146 V CB 1.072 32.815 31.823 -0.133 0.000 0.999 146 V HN 0.745 nan 8.190 nan 0.000 0.447 147 Q N 4.080 123.789 119.800 -0.152 0.000 2.322 147 Q HA 0.446 4.786 4.340 -0.001 0.000 0.265 147 Q C -1.685 174.250 176.000 -0.107 0.000 0.985 147 Q CA -0.630 55.131 55.803 -0.069 0.000 0.849 147 Q CB 1.832 30.541 28.738 -0.049 0.000 1.274 147 Q HN 0.863 nan 8.270 nan 0.000 0.449 148 W N 3.787 125.075 121.300 -0.021 0.000 2.331 148 W HA 0.362 5.022 4.660 -0.001 0.000 0.306 148 W C -0.154 176.344 176.519 -0.037 0.000 1.162 148 W CA -0.422 56.911 57.345 -0.019 0.000 1.232 148 W CB 1.127 30.589 29.460 0.004 0.000 1.235 148 W HN 0.328 nan 8.180 nan 0.000 0.479 149 K N 3.590 124.116 120.400 0.210 0.000 2.521 149 K HA 0.311 4.631 4.320 -0.001 0.000 0.248 149 K C -0.994 175.627 176.600 0.035 0.000 0.978 149 K CA -0.751 55.587 56.287 0.085 0.000 0.947 149 K CB 1.867 34.369 32.500 0.004 0.000 1.165 149 K HN 0.237 nan 8.250 nan 0.000 0.445 150 V N 3.936 123.837 119.914 -0.022 0.000 2.432 150 V HA 0.069 4.188 4.120 -0.001 0.000 0.271 150 V C -0.809 175.171 176.094 -0.190 0.000 1.046 150 V CA 0.071 62.238 62.300 -0.222 0.000 0.945 150 V CB 0.370 31.982 31.823 -0.352 0.000 0.992 150 V HN 0.833 nan 8.190 nan 0.000 0.471 151 D N 5.468 125.736 120.400 -0.219 0.000 3.060 151 D HA -0.252 4.387 4.640 -0.001 0.000 0.209 151 D C 0.784 177.051 176.300 -0.055 0.000 1.232 151 D CA 1.483 55.417 54.000 -0.110 0.000 0.841 151 D CB -1.074 39.700 40.800 -0.042 0.000 0.863 151 D HN 0.963 nan 8.370 nan 0.000 0.389 152 N N -1.361 117.306 118.700 -0.056 0.000 2.627 152 N HA -0.305 4.434 4.740 -0.001 0.000 0.248 152 N C -0.180 175.317 175.510 -0.022 0.000 1.173 152 N CA 0.729 53.758 53.050 -0.035 0.000 0.741 152 N CB -0.324 38.146 38.487 -0.028 0.000 1.128 152 N HN 0.526 nan 8.380 nan 0.000 0.562 153 A N 0.428 123.234 122.820 -0.023 0.000 2.342 153 A HA 0.663 4.983 4.320 -0.001 0.000 0.323 153 A C -0.347 177.237 177.584 0.001 0.000 1.125 153 A CA -0.591 51.441 52.037 -0.008 0.000 0.785 153 A CB 1.324 20.325 19.000 0.001 0.000 1.221 153 A HN 0.192 nan 8.150 nan 0.000 0.463 154 L N 1.987 123.217 121.223 0.012 0.000 2.326 154 L HA 0.443 4.783 4.340 -0.001 0.000 0.278 154 L C 0.034 176.926 176.870 0.037 0.000 1.092 154 L CA 0.147 55.006 54.840 0.031 0.000 0.810 154 L CB 0.841 42.914 42.059 0.024 0.000 1.153 154 L HN 0.728 nan 8.230 nan 0.000 0.439 155 Q N 2.801 122.640 119.800 0.065 0.000 2.166 155 Q HA 0.746 5.085 4.340 -0.001 0.000 0.226 155 Q C -0.901 175.132 176.000 0.056 0.000 0.989 155 Q CA -0.522 55.310 55.803 0.049 0.000 0.966 155 Q CB 1.445 30.211 28.738 0.047 0.000 1.173 155 Q HN 0.741 nan 8.270 nan 0.000 0.509 156 S N -2.750 112.973 115.700 0.038 0.000 2.467 156 S HA 0.498 4.968 4.470 -0.001 0.000 0.320 156 S C 0.238 174.853 174.600 0.024 0.000 0.940 156 S CA -0.201 58.022 58.200 0.038 0.000 0.896 156 S CB 0.398 63.617 63.200 0.032 0.000 1.172 156 S HN 1.106 nan 8.310 nan 0.000 0.450 157 G N 2.998 111.813 108.800 0.025 0.000 2.232 157 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.226 157 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.226 157 G C 0.279 175.181 174.900 0.003 0.000 0.996 157 G CA 0.095 45.203 45.100 0.015 0.000 0.626 157 G HN 1.355 nan 8.290 nan 0.000 0.509 158 N N 0.594 119.288 118.700 -0.010 0.000 2.376 158 N HA 0.385 5.124 4.740 -0.001 0.000 0.249 158 N C 0.075 175.540 175.510 -0.076 0.000 1.140 158 N CA 0.763 53.790 53.050 -0.040 0.000 0.870 158 N CB 0.384 38.841 38.487 -0.050 0.000 1.124 158 N HN 1.251 nan 8.380 nan 0.000 0.505 159 S N -1.132 114.547 115.700 -0.034 0.000 2.542 159 S HA 0.375 4.845 4.470 -0.001 0.000 0.276 159 S C -1.358 173.268 174.600 0.044 0.000 1.148 159 S CA -0.887 57.295 58.200 -0.031 0.000 0.886 159 S CB 1.989 65.161 63.200 -0.046 0.000 1.109 159 S HN 0.184 nan 8.310 nan 0.000 0.458 160 Q N 1.174 121.008 119.800 0.057 0.000 2.416 160 Q HA 0.713 5.052 4.340 -0.001 0.000 0.279 160 Q C -1.060 175.007 176.000 0.112 0.000 1.101 160 Q CA -1.062 54.785 55.803 0.073 0.000 0.830 160 Q CB 2.277 31.044 28.738 0.049 0.000 1.402 160 Q HN 0.864 nan 8.270 nan 0.000 0.445 161 E N -0.369 119.891 120.200 0.100 0.000 2.356 161 E HA 0.643 4.992 4.350 -0.001 0.000 0.275 161 E C -1.449 175.207 176.600 0.093 0.000 0.904 161 E CA -0.831 55.637 56.400 0.113 0.000 0.757 161 E CB 2.201 31.971 29.700 0.115 0.000 1.232 161 E HN 0.324 nan 8.360 nan 0.000 0.442 162 S N 1.137 116.900 115.700 0.104 0.000 2.542 162 S HA 0.622 5.091 4.470 -0.001 0.000 0.293 162 S C -1.252 173.415 174.600 0.113 0.000 1.089 162 S CA -0.557 57.700 58.200 0.095 0.000 0.961 162 S CB 1.620 64.873 63.200 0.089 0.000 1.062 162 S HN 0.401 nan 8.310 nan 0.000 0.483 163 V N 3.508 123.483 119.914 0.102 0.000 2.656 163 V HA 0.530 4.650 4.120 -0.001 0.000 0.307 163 V C 0.503 176.671 176.094 0.124 0.000 1.051 163 V CA -0.807 61.565 62.300 0.120 0.000 0.893 163 V CB 1.939 33.810 31.823 0.080 0.000 0.999 163 V HN 1.057 nan 8.190 nan 0.000 0.426 164 T N 0.998 115.641 114.554 0.150 0.000 2.766 164 T HA 0.382 4.732 4.350 -0.001 0.000 0.295 164 T C 0.038 174.867 174.700 0.215 0.000 1.024 164 T CA -0.615 61.572 62.100 0.145 0.000 1.018 164 T CB 0.916 69.851 68.868 0.112 0.000 1.002 164 T HN 0.584 nan 8.240 nan 0.000 0.532 165 E N 0.473 120.771 120.200 0.163 0.000 2.369 165 E HA 0.113 4.462 4.350 -0.001 0.000 0.255 165 E C 0.199 176.875 176.600 0.127 0.000 1.172 165 E CA -0.397 56.120 56.400 0.195 0.000 0.932 165 E CB 0.500 30.271 29.700 0.118 0.000 1.040 165 E HN 0.671 nan 8.360 nan 0.000 0.454 166 Q N 1.290 121.111 119.800 0.034 0.000 2.274 166 Q HA -0.072 4.268 4.340 -0.001 0.000 0.280 166 Q C -0.453 175.426 176.000 -0.202 0.000 1.047 166 Q CA 0.019 55.598 55.803 -0.372 0.000 0.907 166 Q CB 0.478 28.985 28.738 -0.384 0.000 1.171 166 Q HN 0.244 nan 8.270 nan 0.000 0.381 167 D N 1.236 121.495 120.400 -0.235 0.000 2.487 167 D HA -0.071 4.568 4.640 -0.001 0.000 0.243 167 D C 0.532 176.769 176.300 -0.105 0.000 1.154 167 D CA 0.288 54.211 54.000 -0.128 0.000 0.876 167 D CB 0.797 41.523 40.800 -0.123 0.000 1.161 167 D HN 0.574 nan 8.370 nan 0.000 0.478 168 S N 2.468 118.136 115.700 -0.055 0.000 2.727 168 S HA -0.113 4.356 4.470 -0.001 0.000 0.226 168 S C 0.886 175.467 174.600 -0.032 0.000 0.963 168 S CA 0.443 58.623 58.200 -0.032 0.000 0.950 168 S CB -0.101 63.096 63.200 -0.005 0.000 0.779 168 S HN 0.580 nan 8.310 nan 0.000 0.532 169 K N -1.438 118.933 120.400 -0.049 0.000 2.590 169 K HA 0.386 4.706 4.320 -0.001 0.000 0.218 169 K C 0.733 177.299 176.600 -0.056 0.000 1.536 169 K CA 0.222 56.485 56.287 -0.040 0.000 1.013 169 K CB -0.125 32.361 32.500 -0.024 0.000 1.265 169 K HN 0.081 nan 8.250 nan 0.000 0.603 170 D N 0.444 120.796 120.400 -0.080 0.000 2.454 170 D HA 0.151 4.790 4.640 -0.001 0.000 0.219 170 D C -0.242 175.971 176.300 -0.146 0.000 1.081 170 D CA 0.842 54.788 54.000 -0.090 0.000 0.867 170 D CB 0.654 41.408 40.800 -0.076 0.000 1.054 170 D HN 0.086 nan 8.370 nan 0.000 0.500 171 S N -0.727 114.861 115.700 -0.186 0.000 3.261 171 S HA -0.175 4.295 4.470 -0.001 0.000 0.287 171 S C 0.689 175.063 174.600 -0.378 0.000 1.281 171 S CA 1.154 59.189 58.200 -0.275 0.000 1.053 171 S CB -2.264 60.773 63.200 -0.272 0.000 1.251 171 S HN 0.588 nan 8.310 nan 0.000 0.659 172 T N -1.277 113.093 114.554 -0.307 0.000 2.923 172 T HA 0.772 5.122 4.350 -0.001 0.000 0.281 172 T C -0.238 174.175 174.700 -0.479 0.000 0.995 172 T CA -0.544 61.386 62.100 -0.284 0.000 0.985 172 T CB 1.123 69.903 68.868 -0.147 0.000 1.114 172 T HN 0.165 nan 8.240 nan 0.000 0.548 173 Y N -0.914 119.169 120.300 -0.362 0.000 2.659 173 Y HA 0.718 5.268 4.550 -0.001 0.000 0.333 173 Y C 0.428 175.944 175.900 -0.640 0.000 1.064 173 Y CA -0.981 56.845 58.100 -0.457 0.000 1.141 173 Y CB 2.438 40.586 38.460 -0.519 0.000 1.316 173 Y HN 0.793 nan 8.280 nan 0.000 0.509 174 S N 1.071 116.704 115.700 -0.111 0.000 2.533 174 S HA 0.644 5.114 4.470 -0.001 0.000 0.271 174 S C -1.937 172.825 174.600 0.271 0.000 1.143 174 S CA -0.706 57.561 58.200 0.111 0.000 0.891 174 S CB 1.659 64.933 63.200 0.124 0.000 1.105 174 S HN 0.568 nan 8.310 nan 0.000 0.468 175 L N 2.727 124.198 121.223 0.414 0.000 2.401 175 L HA 0.872 5.212 4.340 -0.001 0.000 0.266 175 L C -0.796 176.205 176.870 0.217 0.000 0.991 175 L CA -0.261 54.754 54.840 0.291 0.000 0.818 175 L CB 1.972 44.211 42.059 0.300 0.000 1.321 175 L HN 0.770 nan 8.230 nan 0.000 0.413 176 S N 2.073 117.884 115.700 0.184 0.000 2.513 176 S HA 0.731 5.201 4.470 -0.001 0.000 0.299 176 S C -0.827 173.888 174.600 0.192 0.000 1.087 176 S CA -0.604 57.712 58.200 0.192 0.000 1.012 176 S CB 1.858 65.173 63.200 0.191 0.000 1.044 176 S HN 0.661 nan 8.310 nan 0.000 0.485 177 S N 1.655 117.504 115.700 0.249 0.000 2.532 177 S HA 0.727 5.196 4.470 -0.001 0.000 0.299 177 S C -0.736 174.130 174.600 0.444 0.000 1.105 177 S CA -0.496 57.908 58.200 0.341 0.000 1.018 177 S CB 1.131 64.564 63.200 0.389 0.000 1.021 177 S HN 1.143 nan 8.310 nan 0.000 0.483 178 T N 3.098 117.818 114.554 0.276 0.000 2.791 178 T HA 0.532 4.881 4.350 -0.001 0.000 0.288 178 T C -0.578 174.059 174.700 -0.105 0.000 0.999 178 T CA -0.730 61.446 62.100 0.127 0.000 0.952 178 T CB 0.951 69.863 68.868 0.073 0.000 0.938 178 T HN 0.463 nan 8.240 nan 0.000 0.444 179 L N 4.173 125.126 121.223 -0.451 0.000 2.342 179 L HA 0.450 4.790 4.340 -0.001 0.000 0.285 179 L C -0.075 176.575 176.870 -0.366 0.000 1.095 179 L CA 0.400 54.813 54.840 -0.712 0.000 0.843 179 L CB 0.383 41.583 42.059 -1.432 0.000 1.201 179 L HN 0.823 nan 8.230 nan 0.000 0.445 180 T N 7.218 121.638 114.554 -0.223 0.000 2.781 180 T HA 0.588 4.938 4.350 -0.001 0.000 0.305 180 T C -0.324 174.311 174.700 -0.107 0.000 1.001 180 T CA -0.349 61.667 62.100 -0.141 0.000 0.950 180 T CB 0.256 69.072 68.868 -0.087 0.000 0.955 180 T HN 0.507 nan 8.240 nan 0.000 0.471 181 L N 0.875 122.042 121.223 -0.093 0.000 2.250 181 L HA 0.935 5.275 4.340 -0.001 0.000 0.252 181 L C 0.239 177.102 176.870 -0.012 0.000 1.054 181 L CA -1.257 53.562 54.840 -0.036 0.000 0.856 181 L CB 0.640 42.696 42.059 -0.005 0.000 1.443 181 L HN 0.402 nan 8.230 nan 0.000 0.427 182 S N -1.083 114.634 115.700 0.029 0.000 2.584 182 S HA 0.260 4.730 4.470 -0.001 0.000 0.273 182 S C 0.779 175.426 174.600 0.078 0.000 1.311 182 S CA -0.080 58.143 58.200 0.039 0.000 1.034 182 S CB 0.798 64.027 63.200 0.048 0.000 0.939 182 S HN 0.888 nan 8.310 nan 0.000 0.513 183 K N 1.411 121.844 120.400 0.055 0.000 2.360 183 K HA -0.152 4.168 4.320 -0.001 0.000 0.201 183 K C 1.824 178.515 176.600 0.151 0.000 1.046 183 K CA 1.177 57.518 56.287 0.090 0.000 0.940 183 K CB -0.698 31.830 32.500 0.047 0.000 0.748 183 K HN 0.763 nan 8.250 nan 0.000 0.465 184 A N 1.994 124.885 122.820 0.118 0.000 1.821 184 A HA -0.179 4.140 4.320 -0.001 0.000 0.215 184 A C 1.682 179.363 177.584 0.162 0.000 1.214 184 A CA 1.823 53.929 52.037 0.114 0.000 0.608 184 A CB -0.833 18.215 19.000 0.081 0.000 0.862 184 A HN 0.402 nan 8.150 nan 0.000 0.448 185 D N -1.538 118.973 120.400 0.185 0.000 2.190 185 D HA -0.197 4.443 4.640 -0.001 0.000 0.200 185 D C 1.618 178.153 176.300 0.392 0.000 0.992 185 D CA 1.754 55.922 54.000 0.280 0.000 0.854 185 D CB -0.444 40.516 40.800 0.266 0.000 0.936 185 D HN 0.650 nan 8.370 nan 0.000 0.462 186 Y N 1.773 122.204 120.300 0.220 0.000 2.224 186 Y HA -0.162 4.388 4.550 -0.001 0.000 0.289 186 Y C 1.974 178.040 175.900 0.278 0.000 1.146 186 Y CA 1.533 59.791 58.100 0.264 0.000 1.182 186 Y CB 0.083 38.591 38.460 0.079 0.000 0.983 186 Y HN -0.040 nan 8.280 nan 0.000 0.524 187 E N -0.042 120.265 120.200 0.178 0.000 2.274 187 E HA -0.132 4.217 4.350 -0.001 0.000 0.194 187 E C 1.844 178.461 176.600 0.028 0.000 0.996 187 E CA 0.759 57.199 56.400 0.066 0.000 0.840 187 E CB 0.046 29.815 29.700 0.114 0.000 0.772 187 E HN 0.554 nan 8.360 nan 0.000 0.491 188 K N 0.539 120.980 120.400 0.069 0.000 1.974 188 K HA -0.019 4.300 4.320 -0.001 0.000 0.211 188 K C 0.819 177.372 176.600 -0.077 0.000 1.039 188 K CA 0.814 57.078 56.287 -0.039 0.000 0.947 188 K CB -0.440 31.976 32.500 -0.141 0.000 0.735 188 K HN 0.168 nan 8.250 nan 0.000 0.441 189 H N 0.750 119.788 119.070 -0.054 0.000 2.801 189 H HA 0.048 4.604 4.556 -0.001 0.000 0.377 189 H C 0.978 176.217 175.328 -0.148 0.000 1.304 189 H CA 0.290 56.257 56.048 -0.135 0.000 1.451 189 H CB 0.446 30.062 29.762 -0.243 0.000 1.474 189 H HN 0.056 nan 8.280 nan 0.000 0.620 190 K N 0.196 120.568 120.400 -0.048 0.000 2.474 190 K HA 0.201 4.521 4.320 -0.001 0.000 0.202 190 K C -0.267 176.304 176.600 -0.048 0.000 1.248 190 K CA 0.117 56.394 56.287 -0.017 0.000 0.946 190 K CB 0.764 33.265 32.500 0.002 0.000 1.102 190 K HN 0.231 nan 8.250 nan 0.000 0.541 191 V N 3.257 123.048 119.914 -0.205 0.000 2.333 191 V HA 0.248 4.368 4.120 -0.001 0.000 0.274 191 V C -1.147 174.650 176.094 -0.494 0.000 1.028 191 V CA -0.602 61.565 62.300 -0.223 0.000 0.851 191 V CB 0.185 31.927 31.823 -0.135 0.000 1.000 191 V HN 0.090 nan 8.190 nan 0.000 0.456 192 Y N 3.686 123.811 120.300 -0.291 0.000 2.342 192 Y HA 0.692 5.241 4.550 -0.001 0.000 0.338 192 Y C 0.470 176.160 175.900 -0.349 0.000 0.965 192 Y CA -0.338 57.530 58.100 -0.386 0.000 1.159 192 Y CB 1.665 39.634 38.460 -0.818 0.000 1.157 192 Y HN 0.660 nan 8.280 nan 0.000 0.486 193 A N 2.482 125.289 122.820 -0.023 0.000 2.365 193 A HA 0.674 4.993 4.320 -0.001 0.000 0.318 193 A C -1.382 176.103 177.584 -0.164 0.000 1.091 193 A CA -0.675 51.309 52.037 -0.089 0.000 0.763 193 A CB 1.066 20.008 19.000 -0.097 0.000 1.248 193 A HN 0.808 nan 8.150 nan 0.000 0.442 194 c N 2.120 120.496 118.600 -0.373 0.000 2.340 194 c HA 0.692 5.261 4.570 -0.001 0.000 0.323 194 c C -0.458 173.395 174.090 -0.396 0.000 1.260 194 c CA -0.308 55.618 56.329 -0.670 0.000 1.464 194 c CB -0.256 41.728 42.510 -0.877 0.000 2.156 194 c HN 0.857 nan 8.230 nan 0.000 0.476 195 E N 3.488 123.485 120.200 -0.339 0.000 2.176 195 E HA 0.518 4.868 4.350 -0.001 0.000 0.267 195 E C -1.218 175.249 176.600 -0.221 0.000 0.893 195 E CA -0.403 55.862 56.400 -0.225 0.000 0.761 195 E CB 2.324 31.933 29.700 -0.152 0.000 1.133 195 E HN 0.500 nan 8.360 nan 0.000 0.409 196 V N 2.982 122.777 119.914 -0.198 0.000 2.487 196 V HA 0.409 4.529 4.120 -0.001 0.000 0.298 196 V C -0.669 175.348 176.094 -0.129 0.000 1.028 196 V CA -0.333 61.856 62.300 -0.185 0.000 0.860 196 V CB 1.820 33.503 31.823 -0.234 0.000 0.991 196 V HN 0.795 nan 8.190 nan 0.000 0.427 197 T N 3.065 117.557 114.554 -0.103 0.000 3.145 197 T HA 0.406 4.755 4.350 -0.001 0.000 0.362 197 T C -0.391 174.289 174.700 -0.034 0.000 1.340 197 T CA -0.310 61.749 62.100 -0.067 0.000 1.069 197 T CB -0.194 68.635 68.868 -0.065 0.000 1.129 197 T HN 0.828 nan 8.240 nan 0.000 0.585 198 H N 2.095 121.080 119.070 -0.142 0.000 2.482 198 H HA 0.313 4.868 4.556 -0.001 0.000 0.344 198 H C 0.886 176.165 175.328 -0.082 0.000 1.151 198 H CA -0.776 55.190 56.048 -0.137 0.000 1.300 198 H CB 1.184 30.843 29.762 -0.172 0.000 1.494 198 H HN 0.206 nan 8.280 nan 0.000 0.542 199 Q N 2.927 122.284 119.800 -0.738 0.000 2.307 199 Q HA 0.124 4.464 4.340 -0.001 0.000 0.216 199 Q C 0.742 176.422 176.000 -0.533 0.000 0.931 199 Q CA 0.735 56.228 55.803 -0.517 0.000 0.953 199 Q CB 0.131 28.640 28.738 -0.381 0.000 1.006 199 Q HN 0.851 nan 8.270 nan 0.000 0.472 200 G N -1.220 107.273 108.800 -0.512 0.000 3.342 200 G HA2 0.236 4.196 3.960 -0.001 0.000 0.252 200 G HA3 0.236 4.196 3.960 -0.001 0.000 0.252 200 G C 0.151 175.054 174.900 0.005 0.000 1.011 200 G CA -0.063 44.973 45.100 -0.107 0.000 0.869 200 G HN 0.071 nan 8.290 nan 0.000 0.514 201 L N 0.774 121.979 121.223 -0.029 0.000 2.279 201 L HA 0.465 4.805 4.340 -0.001 0.000 0.262 201 L C 1.547 178.395 176.870 -0.036 0.000 1.019 201 L CA -0.265 54.566 54.840 -0.015 0.000 0.823 201 L CB 1.372 43.426 42.059 -0.009 0.000 1.358 201 L HN 0.129 nan 8.230 nan 0.000 0.432 202 S N -0.686 114.997 115.700 -0.029 0.000 2.371 202 S HA 0.128 4.598 4.470 -0.001 0.000 0.219 202 S C 0.712 175.291 174.600 -0.035 0.000 1.040 202 S CA -0.013 58.169 58.200 -0.031 0.000 0.958 202 S CB 0.207 63.393 63.200 -0.024 0.000 0.860 202 S HN 0.536 nan 8.310 nan 0.000 0.487 203 S N 2.533 118.212 115.700 -0.035 0.000 2.600 203 S HA 0.611 5.080 4.470 -0.001 0.000 0.300 203 S C -2.948 171.624 174.600 -0.047 0.000 1.087 203 S CA -1.372 56.804 58.200 -0.039 0.000 0.965 203 S CB 1.562 64.740 63.200 -0.035 0.000 1.089 203 S HN 0.344 nan 8.310 nan 0.000 0.496 204 P HA 0.087 nan 4.420 nan 0.000 0.261 204 P C -0.740 176.515 177.300 -0.075 0.000 1.203 204 P CA 0.009 63.069 63.100 -0.067 0.000 0.767 204 P CB 0.012 31.671 31.700 -0.069 0.000 0.785 205 V N 4.113 123.976 119.914 -0.085 0.000 2.649 205 V HA 0.360 4.479 4.120 -0.001 0.000 0.292 205 V C 1.028 177.047 176.094 -0.124 0.000 1.055 205 V CA 0.430 62.673 62.300 -0.095 0.000 1.023 205 V CB 1.179 32.944 31.823 -0.098 0.000 0.992 205 V HN 0.709 nan 8.190 nan 0.000 0.480 206 T N 4.722 119.204 114.554 -0.120 0.000 2.933 206 T HA 0.459 4.808 4.350 -0.001 0.000 0.305 206 T C -1.014 173.607 174.700 -0.132 0.000 1.092 206 T CA -0.791 61.224 62.100 -0.142 0.000 1.008 206 T CB 1.422 70.214 68.868 -0.127 0.000 1.102 206 T HN 0.577 nan 8.240 nan 0.000 0.469 207 K N 2.388 122.693 120.400 -0.157 0.000 2.259 207 K HA 0.785 5.105 4.320 -0.001 0.000 0.252 207 K C -0.773 175.765 176.600 -0.104 0.000 0.936 207 K CA -0.640 55.576 56.287 -0.118 0.000 0.810 207 K CB 1.952 34.370 32.500 -0.138 0.000 1.143 207 K HN 0.907 nan 8.250 nan 0.000 0.427 208 S N 0.859 116.538 115.700 -0.035 0.000 2.615 208 S HA 0.764 5.234 4.470 -0.001 0.000 0.269 208 S C -0.983 173.675 174.600 0.096 0.000 1.161 208 S CA -0.937 57.233 58.200 -0.051 0.000 0.817 208 S CB 1.173 64.319 63.200 -0.089 0.000 1.131 208 S HN 0.490 nan 8.310 nan 0.000 0.467 209 F N -0.903 119.136 119.950 0.149 0.000 2.754 209 F HA 0.910 5.437 4.527 -0.001 0.000 0.320 209 F C -1.580 174.327 175.800 0.177 0.000 1.156 209 F CA -1.179 56.911 58.000 0.151 0.000 0.950 209 F CB 0.696 39.797 39.000 0.168 0.000 1.388 209 F HN 0.831 nan 8.300 nan 0.000 0.485 210 N N -0.964 118.096 118.700 0.600 0.000 2.454 210 N HA 0.339 5.079 4.740 -0.001 0.000 0.291 210 N C -1.783 173.953 175.510 0.377 0.000 1.079 210 N CA -1.004 52.289 53.050 0.404 0.000 0.893 210 N CB 1.778 40.383 38.487 0.197 0.000 1.512 210 N HN 0.700 nan 8.380 nan 0.000 0.497 211 R N 1.821 122.535 120.500 0.357 0.000 3.252 211 R HA -0.138 4.201 4.340 -0.001 0.000 0.333 211 R C 0.009 176.386 176.300 0.129 0.000 0.722 211 R CA 0.558 56.778 56.100 0.200 0.000 1.078 211 R CB -0.496 29.845 30.300 0.069 0.000 0.898 211 R HN 0.744 nan 8.270 nan 0.000 0.379 212 N N 1.148 119.908 118.700 0.101 0.000 2.319 212 N HA -0.038 4.702 4.740 -0.001 0.000 0.189 212 N C 0.394 175.937 175.510 0.054 0.000 1.042 212 N CA 0.327 53.419 53.050 0.070 0.000 0.879 212 N CB 0.499 39.020 38.487 0.056 0.000 1.052 212 N HN 0.545 nan 8.380 nan 0.000 0.446 213 E N 0.000 120.227 120.200 0.045 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 213 E CA 0.000 56.424 56.400 0.040 0.000 0.976 213 E CB 0.000 29.717 29.700 0.028 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440