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 2uug_1_A DATA FIRST_RESID 5 DATA SEQUENCE LTWHDVLAEE KQQPYFLNTL QTVASERQSG VTIYPPQKDV FNAFRFTELG DATA SEQUENCE DVKVVILGQD PYHGPGQAHG LAFSVRPGIA IPPSLLNMYK ELENTIPGFT DATA SEQUENCE RPNHGYLESW ARQGVLLLNT VLTVRAGQAH SHASLGWETF TDKVISLINQ DATA SEQUENCE HREGVVFLLW GSHAQKKGAI IDKQRHHVLK APDPSPLSAH RGFFGCNHFV DATA SEQUENCE LANQWLEQRG ETPIDWMPVL PAE 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.759 176.870 -0.186 0.000 1.165 5 L CA 0.000 54.771 54.840 -0.116 0.000 0.813 5 L CB 0.000 41.994 42.059 -0.109 0.000 0.961 6 T N -4.038 110.426 114.554 -0.150 0.000 2.938 6 T HA 0.561 4.910 4.350 -0.001 0.000 0.285 6 T C 0.967 175.607 174.700 -0.100 0.000 1.028 6 T CA -0.445 61.573 62.100 -0.137 0.000 1.005 6 T CB 1.575 70.441 68.868 -0.003 0.000 1.157 6 T HN 0.379 nan 8.240 nan 0.000 0.550 7 W N -0.360 121.003 121.300 0.105 0.000 2.381 7 W HA 0.004 4.664 4.660 -0.001 0.000 0.301 7 W C 2.419 178.925 176.519 -0.020 0.000 1.205 7 W CA 0.716 58.087 57.345 0.042 0.000 1.285 7 W CB -0.447 29.054 29.460 0.068 0.000 1.133 7 W HN 0.863 nan 8.180 nan 0.000 0.521 8 H N -0.370 118.788 119.070 0.146 0.000 2.456 8 H HA -0.135 4.421 4.556 -0.001 0.000 0.296 8 H C 1.520 176.852 175.328 0.006 0.000 1.079 8 H CA 1.716 57.788 56.048 0.040 0.000 1.322 8 H CB -0.471 29.306 29.762 0.024 0.000 1.388 8 H HN 0.066 nan 8.280 nan 0.000 0.538 9 D N -0.486 119.983 120.400 0.114 0.000 2.149 9 D HA -0.093 4.547 4.640 -0.001 0.000 0.206 9 D C 2.306 178.596 176.300 -0.017 0.000 0.967 9 D CA 1.468 55.484 54.000 0.028 0.000 0.848 9 D CB -0.287 40.509 40.800 -0.007 0.000 0.998 9 D HN 0.390 nan 8.370 nan 0.000 0.474 10 V N -1.121 118.761 119.914 -0.054 0.000 2.878 10 V HA 0.078 4.198 4.120 -0.001 0.000 0.250 10 V C 2.084 178.159 176.094 -0.031 0.000 1.075 10 V CA 0.738 62.976 62.300 -0.104 0.000 1.096 10 V CB -0.611 31.041 31.823 -0.285 0.000 0.724 10 V HN 0.055 nan 8.190 nan 0.000 0.467 11 L N 0.426 121.653 121.223 0.008 0.000 2.567 11 L HA 0.338 4.677 4.340 -0.001 0.000 0.225 11 L C 2.789 179.593 176.870 -0.111 0.000 1.119 11 L CA 0.650 55.459 54.840 -0.052 0.000 0.871 11 L CB -0.478 41.536 42.059 -0.076 0.000 1.036 11 L HN 0.388 nan 8.230 nan 0.000 0.459 12 A N 0.475 123.252 122.820 -0.072 0.000 1.892 12 A HA -0.283 4.036 4.320 -0.001 0.000 0.218 12 A C 2.255 179.794 177.584 -0.075 0.000 1.188 12 A CA 2.086 54.080 52.037 -0.073 0.000 0.631 12 A CB -0.445 18.541 19.000 -0.023 0.000 0.822 12 A HN 0.458 nan 8.150 nan 0.000 0.447 13 E N -0.819 119.352 120.200 -0.048 0.000 2.204 13 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 13 E C 1.889 178.459 176.600 -0.049 0.000 0.989 13 E CA 1.360 57.740 56.400 -0.033 0.000 0.824 13 E CB -0.041 29.655 29.700 -0.007 0.000 0.756 13 E HN 0.614 nan 8.360 nan 0.000 0.477 14 E N 0.612 120.762 120.200 -0.083 0.000 2.216 14 E HA -0.106 4.243 4.350 -0.001 0.000 0.192 14 E C 1.690 178.102 176.600 -0.312 0.000 0.988 14 E CA 0.840 57.174 56.400 -0.109 0.000 0.834 14 E CB 0.156 29.805 29.700 -0.084 0.000 0.772 14 E HN 0.043 nan 8.360 nan 0.000 0.479 15 K N 0.283 120.462 120.400 -0.368 0.000 2.280 15 K HA -0.087 4.233 4.320 -0.001 0.000 0.202 15 K C 1.785 178.334 176.600 -0.084 0.000 1.047 15 K CA 0.776 56.819 56.287 -0.406 0.000 0.942 15 K CB 0.012 32.364 32.500 -0.247 0.000 0.739 15 K HN 0.293 nan 8.250 nan 0.000 0.457 16 Q N 0.585 120.339 119.800 -0.077 0.000 2.269 16 Q HA -0.006 4.334 4.340 -0.001 0.000 0.201 16 Q C 0.378 176.371 176.000 -0.011 0.000 0.946 16 Q CA 0.396 56.185 55.803 -0.024 0.000 0.877 16 Q CB 0.088 28.814 28.738 -0.020 0.000 0.963 16 Q HN 0.296 nan 8.270 nan 0.000 0.472 17 Q N 1.355 121.144 119.800 -0.018 0.000 2.304 17 Q HA -0.058 4.281 4.340 -0.001 0.000 0.315 17 Q C -1.611 174.369 176.000 -0.034 0.000 1.075 17 Q CA -0.486 55.331 55.803 0.023 0.000 0.988 17 Q CB 0.063 28.873 28.738 0.120 0.000 1.146 17 Q HN 0.046 nan 8.270 nan 0.000 0.383 18 P HA -0.209 nan 4.420 nan 0.000 0.216 18 P C 1.167 178.451 177.300 -0.026 0.000 1.153 18 P CA 1.559 64.662 63.100 0.006 0.000 0.858 18 P CB -0.171 31.558 31.700 0.048 0.000 0.789 19 Y N -2.124 118.185 120.300 0.015 0.000 2.293 19 Y HA -0.132 4.418 4.550 -0.001 0.000 0.291 19 Y C 2.070 177.946 175.900 -0.041 0.000 1.137 19 Y CA 0.767 58.858 58.100 -0.015 0.000 1.202 19 Y CB -1.517 36.953 38.460 0.016 0.000 0.990 19 Y HN -0.135 nan 8.280 nan 0.000 0.537 20 F N 1.137 120.296 119.950 -1.317 0.000 2.128 20 F HA -0.074 4.452 4.527 -0.001 0.000 0.295 20 F C 1.918 177.379 175.800 -0.565 0.000 1.100 20 F CA 1.416 58.776 58.000 -1.066 0.000 1.260 20 F CB -0.464 37.959 39.000 -0.963 0.000 1.009 20 F HN 0.083 nan 8.300 nan 0.000 0.476 21 L N 0.163 121.154 121.223 -0.387 0.000 2.083 21 L HA -0.253 4.086 4.340 -0.001 0.000 0.209 21 L C 2.474 179.137 176.870 -0.345 0.000 1.083 21 L CA 1.637 56.278 54.840 -0.332 0.000 0.752 21 L CB -1.079 40.884 42.059 -0.159 0.000 0.899 21 L HN 0.337 nan 8.230 nan 0.000 0.433 22 N N -0.094 118.432 118.700 -0.291 0.000 2.069 22 N HA -0.187 4.552 4.740 -0.001 0.000 0.191 22 N C 1.634 176.943 175.510 -0.334 0.000 1.031 22 N CA 2.166 55.073 53.050 -0.237 0.000 0.852 22 N CB 0.067 38.465 38.487 -0.149 0.000 1.018 22 N HN 0.262 nan 8.380 nan 0.000 0.423 23 T N 2.150 116.410 114.554 -0.490 0.000 2.643 23 T HA -0.042 4.308 4.350 -0.001 0.000 0.264 23 T C 2.113 176.425 174.700 -0.647 0.000 1.045 23 T CA 1.054 62.756 62.100 -0.663 0.000 1.155 23 T CB -0.359 67.906 68.868 -1.005 0.000 0.863 23 T HN 0.177 nan 8.240 nan 0.000 0.420 24 L N 0.788 121.573 121.223 -0.729 0.000 2.079 24 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 24 L C 2.860 179.562 176.870 -0.280 0.000 1.081 24 L CA 1.351 55.907 54.840 -0.473 0.000 0.752 24 L CB -0.521 41.242 42.059 -0.492 0.000 0.896 24 L HN 0.263 nan 8.230 nan 0.000 0.433 25 Q N -0.426 119.207 119.800 -0.279 0.000 2.119 25 Q HA -0.144 4.196 4.340 -0.001 0.000 0.201 25 Q C 2.076 177.979 176.000 -0.161 0.000 0.972 25 Q CA 1.996 57.689 55.803 -0.184 0.000 0.847 25 Q CB -0.045 28.592 28.738 -0.168 0.000 0.903 25 Q HN 0.358 nan 8.270 nan 0.000 0.433 26 T N -0.608 113.822 114.554 -0.206 0.000 2.737 26 T HA -0.083 4.267 4.350 -0.001 0.000 0.265 26 T C 1.755 176.361 174.700 -0.157 0.000 1.038 26 T CA 1.293 63.284 62.100 -0.182 0.000 1.144 26 T CB -0.313 68.415 68.868 -0.234 0.000 0.866 26 T HN 0.077 nan 8.240 nan 0.000 0.434 27 V N 1.914 121.719 119.914 -0.182 0.000 2.255 27 V HA -0.203 3.917 4.120 -0.001 0.000 0.247 27 V C 2.929 179.012 176.094 -0.019 0.000 1.051 27 V CA 1.874 64.132 62.300 -0.070 0.000 1.018 27 V CB -1.268 30.560 31.823 0.010 0.000 0.641 27 V HN 0.533 nan 8.190 nan 0.000 0.445 28 A N -0.801 121.991 122.820 -0.047 0.000 1.940 28 A HA -0.260 4.059 4.320 -0.001 0.000 0.219 28 A C 2.558 180.124 177.584 -0.029 0.000 1.176 28 A CA 2.365 54.384 52.037 -0.030 0.000 0.631 28 A CB -0.813 18.160 19.000 -0.045 0.000 0.814 28 A HN 0.494 nan 8.150 nan 0.000 0.446 29 S N -0.733 114.940 115.700 -0.045 0.000 2.368 29 S HA -0.174 4.295 4.470 -0.001 0.000 0.224 29 S C 1.914 176.500 174.600 -0.022 0.000 1.029 29 S CA 1.574 59.752 58.200 -0.037 0.000 0.988 29 S CB -0.350 62.819 63.200 -0.051 0.000 0.838 29 S HN 0.661 nan 8.310 nan 0.000 0.462 30 E N 0.411 120.603 120.200 -0.014 0.000 2.106 30 E HA -0.096 4.254 4.350 -0.001 0.000 0.192 30 E C 2.478 179.081 176.600 0.004 0.000 0.984 30 E CA 0.805 57.210 56.400 0.007 0.000 0.806 30 E CB -0.080 29.649 29.700 0.050 0.000 0.750 30 E HN 0.507 nan 8.360 nan 0.000 0.458 31 R N 0.595 121.098 120.500 0.006 0.000 2.081 31 R HA -0.118 4.222 4.340 -0.001 0.000 0.235 31 R C 2.339 178.635 176.300 -0.006 0.000 1.131 31 R CA 0.944 57.043 56.100 -0.002 0.000 0.960 31 R CB -0.214 30.089 30.300 0.005 0.000 0.856 31 R HN 0.156 nan 8.270 nan 0.000 0.436 32 Q N 0.459 120.255 119.800 -0.007 0.000 2.170 32 Q HA -0.027 4.313 4.340 -0.001 0.000 0.203 32 Q C 1.736 177.730 176.000 -0.009 0.000 0.976 32 Q CA 1.266 57.064 55.803 -0.008 0.000 0.858 32 Q CB -0.022 28.710 28.738 -0.011 0.000 0.907 32 Q HN 0.211 nan 8.270 nan 0.000 0.433 33 S N -0.643 115.051 115.700 -0.010 0.000 2.650 33 S HA 0.205 4.675 4.470 -0.001 0.000 0.219 33 S C 1.089 175.683 174.600 -0.010 0.000 0.960 33 S CA 0.580 58.774 58.200 -0.010 0.000 0.925 33 S CB 0.226 63.420 63.200 -0.010 0.000 0.775 33 S HN 0.604 nan 8.310 nan 0.000 0.525 34 G N 0.800 109.594 108.800 -0.011 0.000 2.132 34 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.234 34 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.234 34 G C -0.008 174.878 174.900 -0.024 0.000 0.989 34 G CA -0.135 44.957 45.100 -0.014 0.000 0.676 34 G HN 0.416 nan 8.290 nan 0.000 0.522 35 V N 2.105 122.003 119.914 -0.027 0.000 2.334 35 V HA 0.418 4.537 4.120 -0.001 0.000 0.267 35 V C 1.016 177.063 176.094 -0.078 0.000 1.040 35 V CA 0.019 62.293 62.300 -0.043 0.000 0.866 35 V CB 1.025 32.835 31.823 -0.021 0.000 1.019 35 V HN 0.311 nan 8.190 nan 0.000 0.468 36 T N 7.378 121.859 114.554 -0.121 0.000 2.853 36 T HA 0.416 4.766 4.350 -0.001 0.000 0.298 36 T C -0.050 174.434 174.700 -0.361 0.000 0.978 36 T CA 0.641 62.613 62.100 -0.212 0.000 1.152 36 T CB -0.077 68.656 68.868 -0.224 0.000 0.914 36 T HN 0.399 nan 8.240 nan 0.000 0.539 37 I N 3.182 123.546 120.570 -0.344 0.000 2.545 37 I HA 0.425 4.594 4.170 -0.001 0.000 0.292 37 I C -1.072 174.869 176.117 -0.293 0.000 1.040 37 I CA -1.106 59.996 61.300 -0.329 0.000 1.068 37 I CB 1.819 39.770 38.000 -0.080 0.000 1.251 37 I HN 0.483 nan 8.210 nan 0.000 0.424 38 Y N 5.997 126.286 120.300 -0.018 0.000 2.409 38 Y HA 0.523 5.073 4.550 -0.001 0.000 0.339 38 Y C -2.266 173.604 175.900 -0.049 0.000 1.033 38 Y CA -2.882 55.211 58.100 -0.012 0.000 1.094 38 Y CB 1.044 39.511 38.460 0.012 0.000 1.210 38 Y HN 0.297 nan 8.280 nan 0.000 0.456 39 P HA 0.287 nan 4.420 nan 0.000 0.293 39 P C -2.740 174.650 177.300 0.150 0.000 1.304 39 P CA -1.939 61.267 63.100 0.177 0.000 0.767 39 P CB 0.619 32.366 31.700 0.078 0.000 1.247 40 P HA 0.037 nan 4.420 nan 0.000 0.268 40 P C 1.066 178.405 177.300 0.066 0.000 1.208 40 P CA 0.315 63.482 63.100 0.112 0.000 0.777 40 P CB 0.121 31.887 31.700 0.109 0.000 0.875 41 Q N 3.295 123.127 119.800 0.054 0.000 2.197 41 Q HA -0.252 4.087 4.340 -0.001 0.000 0.207 41 Q C 1.714 177.749 176.000 0.059 0.000 0.984 41 Q CA 2.098 57.927 55.803 0.044 0.000 0.869 41 Q CB -0.539 28.231 28.738 0.053 0.000 0.906 41 Q HN 0.464 nan 8.270 nan 0.000 0.426 42 K N -1.173 119.269 120.400 0.071 0.000 2.283 42 K HA -0.115 4.205 4.320 -0.001 0.000 0.202 42 K C 0.362 177.015 176.600 0.089 0.000 1.048 42 K CA 1.545 57.883 56.287 0.086 0.000 0.948 42 K CB 0.143 32.690 32.500 0.078 0.000 0.742 42 K HN 0.105 nan 8.250 nan 0.000 0.458 43 D N 0.696 121.138 120.400 0.070 0.000 2.398 43 D HA 0.043 4.682 4.640 -0.001 0.000 0.210 43 D C 1.624 177.914 176.300 -0.017 0.000 1.094 43 D CA 0.054 54.097 54.000 0.070 0.000 0.839 43 D CB 0.614 41.484 40.800 0.117 0.000 0.963 43 D HN -0.007 nan 8.370 nan 0.000 0.506 44 V N 0.276 120.116 119.914 -0.123 0.000 2.469 44 V HA -0.202 3.917 4.120 -0.001 0.000 0.251 44 V C 1.195 176.980 176.094 -0.515 0.000 1.064 44 V CA 1.377 63.435 62.300 -0.404 0.000 1.066 44 V CB -0.459 31.010 31.823 -0.591 0.000 0.667 44 V HN 0.136 nan 8.190 nan 0.000 0.461 45 F N -0.140 119.855 119.950 0.077 0.000 2.684 45 F HA 0.330 4.857 4.527 -0.001 0.000 0.298 45 F C 1.567 177.471 175.800 0.174 0.000 1.120 45 F CA -0.536 57.580 58.000 0.194 0.000 1.332 45 F CB -0.689 38.397 39.000 0.143 0.000 0.986 45 F HN 0.046 nan 8.300 nan 0.000 0.524 46 N N 1.251 120.050 118.700 0.165 0.000 2.149 46 N HA -0.182 4.558 4.740 -0.001 0.000 0.188 46 N C 2.212 177.792 175.510 0.118 0.000 1.019 46 N CA 1.294 54.387 53.050 0.072 0.000 0.857 46 N CB -0.330 38.239 38.487 0.137 0.000 0.997 46 N HN 0.334 nan 8.380 nan 0.000 0.426 47 A N 0.190 123.040 122.820 0.050 0.000 1.917 47 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 47 A C 1.855 179.354 177.584 -0.141 0.000 1.182 47 A CA 1.235 53.216 52.037 -0.093 0.000 0.633 47 A CB -0.888 17.878 19.000 -0.391 0.000 0.819 47 A HN 0.268 nan 8.150 nan 0.000 0.448 48 F N -0.671 119.299 119.950 0.033 0.000 2.293 48 F HA 0.040 4.567 4.527 -0.001 0.000 0.297 48 F C 2.340 178.252 175.800 0.186 0.000 1.089 48 F CA 1.113 59.078 58.000 -0.059 0.000 1.377 48 F CB -0.298 38.423 39.000 -0.465 0.000 1.051 48 F HN 0.184 nan 8.300 nan 0.000 0.511 49 R N 0.366 121.023 120.500 0.262 0.000 2.070 49 R HA -0.178 4.161 4.340 -0.001 0.000 0.232 49 R C 2.088 178.441 176.300 0.089 0.000 1.138 49 R CA 1.993 58.153 56.100 0.100 0.000 0.936 49 R CB -0.742 29.469 30.300 -0.149 0.000 0.839 49 R HN 0.179 nan 8.270 nan 0.000 0.429 50 F N 0.817 120.884 119.950 0.195 0.000 2.186 50 F HA -0.016 4.511 4.527 -0.001 0.000 0.299 50 F C 0.899 176.801 175.800 0.170 0.000 1.090 50 F CA 0.993 59.089 58.000 0.160 0.000 1.307 50 F CB -0.136 38.938 39.000 0.124 0.000 1.019 50 F HN -0.055 nan 8.300 nan 0.000 0.489 51 T N 0.297 115.086 114.554 0.392 0.000 2.864 51 T HA 0.290 4.640 4.350 -0.001 0.000 0.310 51 T C -0.342 174.641 174.700 0.471 0.000 1.040 51 T CA -0.635 61.668 62.100 0.338 0.000 0.977 51 T CB 1.673 70.702 68.868 0.268 0.000 0.976 51 T HN -0.165 nan 8.240 nan 0.000 0.459 52 E N 1.663 122.051 120.200 0.312 0.000 2.391 52 E HA 0.255 4.605 4.350 -0.001 0.000 0.255 52 E C 1.065 177.605 176.600 -0.100 0.000 1.187 52 E CA -0.778 55.728 56.400 0.177 0.000 0.941 52 E CB 0.454 30.197 29.700 0.072 0.000 1.010 52 E HN 0.349 nan 8.360 nan 0.000 0.458 53 L N 2.168 123.007 121.223 -0.640 0.000 2.017 53 L HA 0.041 4.381 4.340 -0.001 0.000 0.208 53 L C 1.812 178.500 176.870 -0.303 0.000 1.073 53 L CA 2.727 57.121 54.840 -0.742 0.000 0.745 53 L CB -1.049 40.375 42.059 -1.059 0.000 0.894 53 L HN 0.701 nan 8.230 nan 0.000 0.432 54 G N -1.611 107.066 108.800 -0.205 0.000 2.509 54 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.218 54 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.218 54 G C 1.106 175.973 174.900 -0.055 0.000 1.124 54 G CA 0.703 45.741 45.100 -0.103 0.000 0.776 54 G HN 0.454 nan 8.290 nan 0.000 0.547 55 D N 0.053 120.431 120.400 -0.038 0.000 2.348 55 D HA 0.042 4.682 4.640 -0.001 0.000 0.211 55 D C 1.001 177.308 176.300 0.012 0.000 0.998 55 D CA 0.003 54.006 54.000 0.004 0.000 0.873 55 D CB 0.491 41.316 40.800 0.042 0.000 0.925 55 D HN 0.053 nan 8.370 nan 0.000 0.524 56 V N 1.895 121.813 119.914 0.006 0.000 2.458 56 V HA -0.045 4.075 4.120 -0.001 0.000 0.287 56 V C 1.400 177.477 176.094 -0.029 0.000 1.009 56 V CA 0.751 63.055 62.300 0.008 0.000 1.091 56 V CB 0.984 32.819 31.823 0.021 0.000 0.960 56 V HN -0.005 nan 8.190 nan 0.000 0.476 57 K N 3.321 123.698 120.400 -0.037 0.000 2.380 57 K HA 0.308 4.628 4.320 -0.001 0.000 0.200 57 K C -0.242 176.316 176.600 -0.069 0.000 1.201 57 K CA 0.289 56.552 56.287 -0.039 0.000 0.916 57 K CB 1.159 33.643 32.500 -0.026 0.000 1.187 57 K HN 0.482 nan 8.250 nan 0.000 0.498 58 V N 2.024 121.893 119.914 -0.075 0.000 2.656 58 V HA 0.342 4.462 4.120 -0.001 0.000 0.307 58 V C -0.771 175.229 176.094 -0.156 0.000 1.051 58 V CA -0.935 61.313 62.300 -0.086 0.000 0.893 58 V CB 2.239 34.106 31.823 0.074 0.000 0.999 58 V HN -0.183 nan 8.190 nan 0.000 0.426 59 V N 5.697 125.418 119.914 -0.322 0.000 2.407 59 V HA 0.519 4.638 4.120 -0.001 0.000 0.291 59 V C -0.396 175.594 176.094 -0.173 0.000 1.018 59 V CA -0.273 61.844 62.300 -0.304 0.000 0.842 59 V CB 1.571 33.005 31.823 -0.649 0.000 0.996 59 V HN 0.687 nan 8.190 nan 0.000 0.426 60 I N 6.026 126.558 120.570 -0.063 0.000 2.355 60 I HA 0.420 4.590 4.170 -0.001 0.000 0.288 60 I C -0.423 175.713 176.117 0.031 0.000 0.999 60 I CA -0.412 60.824 61.300 -0.106 0.000 1.163 60 I CB 1.585 39.572 38.000 -0.022 0.000 1.316 60 I HN 0.340 nan 8.210 nan 0.000 0.454 61 L N 5.822 127.038 121.223 -0.012 0.000 2.312 61 L HA 0.612 4.951 4.340 -0.001 0.000 0.281 61 L C 0.765 177.704 176.870 0.115 0.000 1.070 61 L CA -0.249 54.616 54.840 0.042 0.000 0.805 61 L CB 1.287 43.349 42.059 0.006 0.000 1.174 61 L HN 0.663 nan 8.230 nan 0.000 0.434 62 G N 1.490 110.244 108.800 -0.076 0.000 3.016 62 G HA2 0.493 4.452 3.960 -0.001 0.000 0.270 62 G HA3 0.493 4.452 3.960 -0.001 0.000 0.270 62 G C -0.259 174.528 174.900 -0.188 0.000 1.352 62 G CA -0.221 44.665 45.100 -0.357 0.000 1.060 62 G HN 0.641 nan 8.290 nan 0.000 0.538 63 Q N -1.124 118.552 119.800 -0.207 0.000 2.490 63 Q HA 0.203 4.543 4.340 -0.001 0.000 0.190 63 Q C -0.363 175.601 176.000 -0.060 0.000 0.969 63 Q CA 0.244 56.025 55.803 -0.036 0.000 0.844 63 Q CB 0.386 29.146 28.738 0.037 0.000 1.050 63 Q HN 0.693 nan 8.270 nan 0.000 0.601 64 D N 0.405 120.746 120.400 -0.100 0.000 2.523 64 D HA 0.318 4.957 4.640 -0.001 0.000 0.236 64 D C -2.667 173.493 176.300 -0.234 0.000 1.094 64 D CA -2.086 51.849 54.000 -0.108 0.000 0.942 64 D CB 1.072 41.892 40.800 0.033 0.000 1.447 64 D HN -0.098 nan 8.370 nan 0.000 0.479 65 P HA 0.055 nan 4.420 nan 0.000 0.270 65 P C -0.460 176.744 177.300 -0.160 0.000 1.223 65 P CA -0.078 62.875 63.100 -0.244 0.000 0.785 65 P CB 0.218 31.843 31.700 -0.126 0.000 0.923 66 Y N 0.899 121.167 120.300 -0.054 0.000 2.702 66 Y HA -0.040 4.510 4.550 -0.000 0.000 0.336 66 Y C 2.058 177.957 175.900 -0.002 0.000 1.235 66 Y CA 0.765 58.814 58.100 -0.085 0.000 1.492 66 Y CB -0.278 38.089 38.460 -0.155 0.000 1.308 66 Y HN 0.532 nan 8.280 nan 0.000 0.589 67 H N -0.727 118.475 119.070 0.221 0.000 2.529 67 H HA 0.386 4.942 4.556 -0.001 0.000 0.277 67 H C 0.649 176.146 175.328 0.282 0.000 1.004 67 H CA -0.199 56.008 56.048 0.266 0.000 1.167 67 H CB 0.014 29.867 29.762 0.152 0.000 1.445 67 H HN 0.614 nan 8.280 nan 0.000 0.554 68 G N 1.393 110.136 108.800 -0.095 0.000 2.412 68 G HA2 0.368 4.328 3.960 -0.001 0.000 0.318 68 G HA3 0.368 4.328 3.960 -0.001 0.000 0.318 68 G C -2.578 172.119 174.900 -0.338 0.000 1.146 68 G CA -2.206 42.829 45.100 -0.110 0.000 0.882 68 G HN 0.071 nan 8.290 nan 0.000 0.501 69 P HA 0.102 nan 4.420 nan 0.000 0.262 69 P C 0.955 178.086 177.300 -0.282 0.000 1.199 69 P CA 1.283 64.212 63.100 -0.285 0.000 0.763 69 P CB 0.868 32.554 31.700 -0.022 0.000 0.790 70 G N 3.307 111.896 108.800 -0.351 0.000 2.184 70 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.264 70 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.264 70 G C 0.881 175.682 174.900 -0.165 0.000 0.975 70 G CA 0.414 45.396 45.100 -0.197 0.000 0.642 70 G HN 0.530 nan 8.290 nan 0.000 0.536 71 Q N 0.123 119.785 119.800 -0.228 0.000 1.961 71 Q HA 0.431 4.771 4.340 -0.001 0.000 0.197 71 Q C 1.971 177.989 176.000 0.030 0.000 0.977 71 Q CA 0.876 56.579 55.803 -0.166 0.000 0.830 71 Q CB -0.067 28.497 28.738 -0.291 0.000 0.896 71 Q HN 0.913 nan 8.270 nan 0.000 0.437 72 A N 1.608 124.477 122.820 0.082 0.000 2.425 72 A HA 0.153 4.472 4.320 -0.001 0.000 0.242 72 A C -0.158 177.528 177.584 0.170 0.000 1.077 72 A CA 0.300 52.435 52.037 0.165 0.000 0.781 72 A CB -0.183 18.877 19.000 0.099 0.000 1.020 72 A HN 0.680 nan 8.150 nan 0.000 0.494 73 H N -1.273 117.855 119.070 0.097 0.000 3.204 73 H HA 0.461 5.017 4.556 -0.001 0.000 0.240 73 H C 0.600 175.999 175.328 0.118 0.000 1.259 73 H CA 0.260 56.377 56.048 0.115 0.000 0.991 73 H CB -0.280 29.589 29.762 0.178 0.000 2.583 73 H HN 1.612 nan 8.280 nan 0.000 0.638 74 G N 0.340 109.052 108.800 -0.147 0.000 2.234 74 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.235 74 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.235 74 G C -0.150 174.636 174.900 -0.190 0.000 0.997 74 G CA 0.131 45.153 45.100 -0.130 0.000 0.623 74 G HN 0.381 nan 8.290 nan 0.000 0.514 75 L N 1.089 122.093 121.223 -0.366 0.000 2.331 75 L HA 0.774 5.114 4.340 -0.001 0.000 0.275 75 L C 0.967 177.711 176.870 -0.210 0.000 1.022 75 L CA -0.633 54.062 54.840 -0.241 0.000 0.812 75 L CB 1.808 43.721 42.059 -0.244 0.000 1.257 75 L HN 0.305 nan 8.230 nan 0.000 0.435 76 A N 1.870 124.614 122.820 -0.127 0.000 2.425 76 A HA 0.425 4.745 4.320 -0.001 0.000 0.249 76 A C 0.397 177.984 177.584 0.005 0.000 1.084 76 A CA 0.106 52.022 52.037 -0.201 0.000 0.781 76 A CB -0.256 18.647 19.000 -0.162 0.000 1.019 76 A HN 0.803 nan 8.150 nan 0.000 0.490 77 F N 0.334 120.258 119.950 -0.043 0.000 2.612 77 F HA -0.250 4.277 4.527 -0.001 0.000 0.593 77 F C 1.424 177.321 175.800 0.162 0.000 0.503 77 F CA 1.696 59.745 58.000 0.082 0.000 0.825 77 F CB -1.613 37.448 39.000 0.101 0.000 1.657 77 F HN 0.617 nan 8.300 nan 0.000 0.258 78 S N 0.714 116.550 115.700 0.226 0.000 2.564 78 S HA 0.554 5.024 4.470 -0.001 0.000 0.278 78 S C -0.194 174.586 174.600 0.300 0.000 1.333 78 S CA -0.002 58.303 58.200 0.175 0.000 1.048 78 S CB 0.815 64.055 63.200 0.067 0.000 0.900 78 S HN 0.631 nan 8.310 nan 0.000 0.505 79 V N 3.454 123.532 119.914 0.274 0.000 2.864 79 V HA 0.682 4.802 4.120 -0.001 0.000 0.314 79 V C 0.112 176.395 176.094 0.316 0.000 1.073 79 V CA -1.347 61.084 62.300 0.218 0.000 0.956 79 V CB 1.329 33.105 31.823 -0.078 0.000 1.023 79 V HN 0.929 nan 8.190 nan 0.000 0.435 80 R N 1.594 122.219 120.500 0.209 0.000 2.801 80 R HA 0.337 4.677 4.340 -0.001 0.000 0.273 80 R C -2.402 173.864 176.300 -0.056 0.000 1.080 80 R CA -1.229 54.877 56.100 0.011 0.000 1.197 80 R CB -0.127 30.123 30.300 -0.083 0.000 1.109 80 R HN 0.530 nan 8.270 nan 0.000 0.535 81 P HA 0.045 nan 4.420 nan 0.000 0.271 81 P C 0.256 177.485 177.300 -0.118 0.000 1.216 81 P CA 0.728 63.709 63.100 -0.197 0.000 0.771 81 P CB 0.831 32.320 31.700 -0.351 0.000 0.864 82 G N 2.295 111.058 108.800 -0.061 0.000 2.194 82 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.236 82 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.236 82 G C 0.071 174.945 174.900 -0.043 0.000 0.987 82 G CA -0.514 44.555 45.100 -0.051 0.000 0.635 82 G HN 0.421 nan 8.290 nan 0.000 0.520 83 I N 1.904 122.449 120.570 -0.041 0.000 2.396 83 I HA 0.647 4.817 4.170 -0.001 0.000 0.292 83 I C 1.172 177.262 176.117 -0.044 0.000 0.999 83 I CA -0.818 60.444 61.300 -0.062 0.000 1.310 83 I CB 0.964 38.910 38.000 -0.090 0.000 1.404 83 I HN 0.378 nan 8.210 nan 0.000 0.496 84 A N 7.148 129.931 122.820 -0.062 0.000 2.498 84 A HA 0.295 4.615 4.320 -0.001 0.000 0.239 84 A C 0.347 177.894 177.584 -0.062 0.000 1.068 84 A CA -0.258 51.752 52.037 -0.045 0.000 0.766 84 A CB -0.164 18.806 19.000 -0.050 0.000 1.003 84 A HN 0.634 nan 8.150 nan 0.000 0.497 85 I N 3.664 124.222 120.570 -0.019 0.000 2.662 85 I HA 0.065 4.234 4.170 -0.001 0.000 0.285 85 I C -1.813 174.264 176.117 -0.067 0.000 1.161 85 I CA -1.085 60.198 61.300 -0.028 0.000 1.415 85 I CB 0.391 38.416 38.000 0.042 0.000 1.385 85 I HN 0.463 nan 8.210 nan 0.000 0.552 86 P HA 0.110 nan 4.420 nan 0.000 0.272 86 P C -2.016 175.263 177.300 -0.035 0.000 1.223 86 P CA -1.023 62.024 63.100 -0.087 0.000 0.784 86 P CB 0.141 31.789 31.700 -0.086 0.000 0.923 87 P HA -0.208 nan 4.420 nan 0.000 0.216 87 P C 1.415 178.693 177.300 -0.036 0.000 1.157 87 P CA 1.827 64.920 63.100 -0.011 0.000 0.880 87 P CB -0.124 31.576 31.700 -0.001 0.000 0.791 88 S N -0.690 114.996 115.700 -0.022 0.000 2.353 88 S HA -0.161 4.308 4.470 -0.001 0.000 0.222 88 S C 1.792 176.312 174.600 -0.133 0.000 1.035 88 S CA 1.129 59.283 58.200 -0.075 0.000 1.025 88 S CB -1.239 61.996 63.200 0.059 0.000 0.902 88 S HN 0.054 nan 8.310 nan 0.000 0.440 89 L N 1.477 122.651 121.223 -0.080 0.000 2.079 89 L HA -0.022 4.318 4.340 -0.001 0.000 0.210 89 L C 2.015 178.604 176.870 -0.469 0.000 1.081 89 L CA 1.374 56.044 54.840 -0.283 0.000 0.752 89 L CB -0.781 41.113 42.059 -0.275 0.000 0.896 89 L HN 0.238 nan 8.230 nan 0.000 0.433 90 L N -0.099 120.983 121.223 -0.235 0.000 2.042 90 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 90 L C 2.203 179.101 176.870 0.047 0.000 1.076 90 L CA 1.711 56.516 54.840 -0.058 0.000 0.749 90 L CB -0.936 41.139 42.059 0.027 0.000 0.893 90 L HN 0.371 nan 8.230 nan 0.000 0.432 91 N N -1.162 117.541 118.700 0.005 0.000 2.309 91 N HA -0.125 4.614 4.740 -0.001 0.000 0.182 91 N C 1.793 177.399 175.510 0.159 0.000 1.018 91 N CA 1.275 54.400 53.050 0.124 0.000 0.876 91 N CB -0.208 38.225 38.487 -0.091 0.000 0.972 91 N HN 0.408 nan 8.380 nan 0.000 0.434 92 M N -0.731 118.853 119.600 -0.027 0.000 2.175 92 M HA -0.119 4.360 4.480 -0.001 0.000 0.264 92 M C 1.321 177.699 176.300 0.129 0.000 1.063 92 M CA 1.071 56.424 55.300 0.089 0.000 1.119 92 M CB -0.116 32.460 32.600 -0.040 0.000 1.377 92 M HN 0.063 nan 8.290 nan 0.000 0.415 93 Y N 0.823 121.139 120.300 0.026 0.000 2.163 93 Y HA -0.131 4.418 4.550 -0.001 0.000 0.288 93 Y C 2.262 178.157 175.900 -0.008 0.000 1.136 93 Y CA 1.029 59.141 58.100 0.020 0.000 1.147 93 Y CB -0.903 37.641 38.460 0.141 0.000 0.987 93 Y HN 0.162 nan 8.280 nan 0.000 0.509 94 K N -0.168 120.380 120.400 0.247 0.000 2.103 94 K HA -0.244 4.076 4.320 -0.001 0.000 0.207 94 K C 1.976 178.619 176.600 0.072 0.000 1.048 94 K CA 1.759 58.129 56.287 0.138 0.000 0.930 94 K CB -0.090 32.485 32.500 0.126 0.000 0.716 94 K HN 0.147 nan 8.250 nan 0.000 0.444 95 E N 1.184 121.474 120.200 0.150 0.000 2.158 95 E HA -0.065 4.285 4.350 -0.001 0.000 0.191 95 E C 1.736 178.279 176.600 -0.095 0.000 0.982 95 E CA 0.750 57.201 56.400 0.086 0.000 0.823 95 E CB -0.045 29.760 29.700 0.174 0.000 0.766 95 E HN 0.188 nan 8.360 nan 0.000 0.468 96 L N 0.371 121.399 121.223 -0.326 0.000 2.109 96 L HA -0.081 4.258 4.340 -0.001 0.000 0.207 96 L C 2.370 178.908 176.870 -0.553 0.000 1.086 96 L CA 1.294 55.682 54.840 -0.752 0.000 0.760 96 L CB -0.276 40.840 42.059 -1.571 0.000 0.910 96 L HN 0.175 nan 8.230 nan 0.000 0.437 97 E N -0.158 119.872 120.200 -0.283 0.000 2.077 97 E HA -0.250 4.099 4.350 -0.001 0.000 0.193 97 E C 1.727 178.329 176.600 0.003 0.000 0.989 97 E CA 1.337 57.766 56.400 0.049 0.000 0.800 97 E CB -0.122 29.656 29.700 0.131 0.000 0.746 97 E HN 0.380 nan 8.360 nan 0.000 0.452 98 N N -0.200 118.473 118.700 -0.044 0.000 2.309 98 N HA -0.107 4.632 4.740 -0.001 0.000 0.182 98 N C 1.676 177.162 175.510 -0.040 0.000 1.018 98 N CA 1.828 54.853 53.050 -0.042 0.000 0.876 98 N CB 0.181 38.632 38.487 -0.061 0.000 0.972 98 N HN 0.201 nan 8.380 nan 0.000 0.434 99 T N -3.116 111.402 114.554 -0.059 0.000 3.026 99 T HA 0.289 4.639 4.350 -0.001 0.000 0.245 99 T C 0.551 175.241 174.700 -0.017 0.000 1.004 99 T CA -0.257 61.818 62.100 -0.042 0.000 1.069 99 T CB 0.232 69.072 68.868 -0.047 0.000 1.005 99 T HN -0.136 nan 8.240 nan 0.000 0.472 100 I N 4.047 124.597 120.570 -0.034 0.000 2.337 100 I HA 0.398 4.567 4.170 -0.001 0.000 0.291 100 I C -2.634 173.552 176.117 0.114 0.000 1.046 100 I CA -3.273 58.058 61.300 0.051 0.000 1.324 100 I CB 0.488 38.523 38.000 0.059 0.000 1.409 100 I HN 0.031 nan 8.210 nan 0.000 0.494 101 P HA 0.197 nan 4.420 nan 0.000 0.267 101 P C 0.896 178.263 177.300 0.112 0.000 1.209 101 P CA 0.556 63.708 63.100 0.086 0.000 0.763 101 P CB 0.675 32.411 31.700 0.061 0.000 0.816 102 G N 2.418 111.277 108.800 0.098 0.000 2.195 102 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.246 102 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.246 102 G C -0.024 174.932 174.900 0.094 0.000 0.984 102 G CA -0.530 44.618 45.100 0.080 0.000 0.633 102 G HN 0.516 nan 8.290 nan 0.000 0.525 103 F N 3.609 123.566 119.950 0.011 0.000 2.438 103 F HA 0.573 5.100 4.527 -0.001 0.000 0.356 103 F C 0.838 176.619 175.800 -0.032 0.000 1.099 103 F CA 0.499 58.498 58.000 -0.003 0.000 1.185 103 F CB 1.138 40.139 39.000 0.003 0.000 1.115 103 F HN 0.252 nan 8.300 nan 0.000 0.526 104 T N 4.364 118.674 114.554 -0.407 0.000 2.861 104 T HA 0.373 4.722 4.350 -0.001 0.000 0.287 104 T C -0.286 174.125 174.700 -0.481 0.000 1.003 104 T CA -1.138 60.821 62.100 -0.236 0.000 0.977 104 T CB 1.488 70.250 68.868 -0.176 0.000 0.996 104 T HN 0.787 nan 8.240 nan 0.000 0.448 105 R N 2.448 122.838 120.500 -0.183 0.000 2.494 105 R HA 0.131 4.470 4.340 -0.001 0.000 0.291 105 R C -2.299 173.776 176.300 -0.375 0.000 0.953 105 R CA -0.629 55.335 56.100 -0.227 0.000 1.098 105 R CB -0.263 30.009 30.300 -0.047 0.000 0.911 105 R HN 0.445 nan 8.270 nan 0.000 0.407 106 P HA 0.127 nan 4.420 nan 0.000 0.279 106 P C -0.709 176.429 177.300 -0.269 0.000 1.282 106 P CA -0.347 62.463 63.100 -0.483 0.000 0.788 106 P CB 0.497 31.752 31.700 -0.743 0.000 1.139 107 N N -1.742 116.858 118.700 -0.167 0.000 2.204 107 N HA 0.110 4.850 4.740 -0.001 0.000 0.219 107 N C -0.109 175.448 175.510 0.079 0.000 1.151 107 N CA -0.441 52.602 53.050 -0.012 0.000 0.867 107 N CB -0.265 38.243 38.487 0.036 0.000 1.043 107 N HN 0.514 nan 8.380 nan 0.000 0.516 108 H N -4.210 114.903 119.070 0.071 0.000 2.942 108 H HA 0.651 5.206 4.556 -0.001 0.000 0.316 108 H C 0.062 175.502 175.328 0.187 0.000 1.323 108 H CA -1.158 54.946 56.048 0.093 0.000 1.144 108 H CB 1.065 30.861 29.762 0.057 0.000 1.866 108 H HN -0.074 nan 8.280 nan 0.000 0.545 109 G N -0.743 108.232 108.800 0.291 0.000 3.735 109 G HA2 0.031 3.991 3.960 -0.001 0.000 0.283 109 G HA3 0.031 3.991 3.960 -0.001 0.000 0.283 109 G C -1.057 174.002 174.900 0.265 0.000 1.007 109 G CA -0.173 45.049 45.100 0.203 0.000 0.821 109 G HN 0.489 nan 8.290 nan 0.000 0.505 110 Y N 1.842 122.335 120.300 0.321 0.000 2.531 110 Y HA 0.401 4.950 4.550 -0.001 0.000 0.347 110 Y C 0.738 176.675 175.900 0.062 0.000 1.024 110 Y CA -0.621 57.566 58.100 0.144 0.000 1.306 110 Y CB 0.612 39.064 38.460 -0.013 0.000 1.149 110 Y HN -0.011 nan 8.280 nan 0.000 0.527 111 L N 6.039 127.018 121.223 -0.407 0.000 2.984 111 L HA 0.209 4.549 4.340 -0.001 0.000 0.246 111 L C 1.658 178.240 176.870 -0.480 0.000 1.268 111 L CA 0.031 54.543 54.840 -0.546 0.000 1.054 111 L CB -0.001 41.635 42.059 -0.704 0.000 1.393 111 L HN 0.660 nan 8.230 nan 0.000 0.532 112 E N 1.342 121.094 120.200 -0.747 0.000 2.110 112 E HA -0.229 4.121 4.350 -0.001 0.000 0.193 112 E C 2.123 178.534 176.600 -0.314 0.000 0.988 112 E CA 1.704 57.684 56.400 -0.700 0.000 0.804 112 E CB 0.280 29.508 29.700 -0.788 0.000 0.745 112 E HN 0.595 nan 8.360 nan 0.000 0.458 113 S N -0.400 115.238 115.700 -0.103 0.000 2.419 113 S HA -0.161 4.308 4.470 -0.001 0.000 0.235 113 S C 1.578 176.318 174.600 0.232 0.000 1.019 113 S CA 0.872 59.122 58.200 0.084 0.000 0.982 113 S CB -0.616 62.683 63.200 0.166 0.000 0.789 113 S HN 0.384 nan 8.310 nan 0.000 0.490 114 W N 2.141 123.416 121.300 -0.042 0.000 2.407 114 W HA 0.363 5.023 4.660 -0.001 0.000 0.305 114 W C 3.096 179.596 176.519 -0.032 0.000 1.196 114 W CA -0.181 57.157 57.345 -0.011 0.000 1.311 114 W CB -1.403 28.124 29.460 0.112 0.000 1.135 114 W HN 0.416 nan 8.180 nan 0.000 0.514 115 A N 0.469 123.407 122.820 0.197 0.000 1.940 115 A HA -0.179 4.141 4.320 -0.001 0.000 0.219 115 A C 2.088 179.741 177.584 0.115 0.000 1.176 115 A CA 1.422 53.533 52.037 0.124 0.000 0.631 115 A CB -0.578 18.443 19.000 0.035 0.000 0.814 115 A HN 0.146 nan 8.150 nan 0.000 0.446 116 R N -0.391 120.146 120.500 0.061 0.000 2.189 116 R HA -0.051 4.288 4.340 -0.001 0.000 0.223 116 R C 1.313 177.651 176.300 0.063 0.000 1.092 116 R CA 1.134 57.284 56.100 0.083 0.000 0.989 116 R CB -0.266 30.066 30.300 0.054 0.000 0.876 116 R HN 0.722 nan 8.270 nan 0.000 0.457 117 Q N -0.817 119.004 119.800 0.035 0.000 2.319 117 Q HA 0.157 4.496 4.340 -0.001 0.000 0.202 117 Q C 0.394 176.372 176.000 -0.037 0.000 0.896 117 Q CA 0.375 56.162 55.803 -0.027 0.000 0.942 117 Q CB 1.089 29.760 28.738 -0.110 0.000 1.083 117 Q HN 0.478 nan 8.270 nan 0.000 0.510 118 G N 0.284 109.094 108.800 0.017 0.000 2.138 118 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.193 118 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.193 118 G C -0.106 174.806 174.900 0.020 0.000 0.998 118 G CA -0.328 44.783 45.100 0.019 0.000 0.668 118 G HN 0.168 nan 8.290 nan 0.000 0.516 119 V N 1.675 121.621 119.914 0.054 0.000 2.320 119 V HA 0.501 4.621 4.120 -0.001 0.000 0.265 119 V C 0.652 176.828 176.094 0.136 0.000 1.048 119 V CA -0.698 61.663 62.300 0.102 0.000 0.865 119 V CB 1.268 33.206 31.823 0.193 0.000 1.043 119 V HN 0.393 nan 8.190 nan 0.000 0.474 120 L N 7.213 128.483 121.223 0.078 0.000 2.515 120 L HA 0.299 4.638 4.340 -0.001 0.000 0.281 120 L C 0.010 176.906 176.870 0.044 0.000 1.131 120 L CA 0.512 55.383 54.840 0.051 0.000 0.905 120 L CB 0.051 42.129 42.059 0.033 0.000 1.246 120 L HN 0.527 nan 8.230 nan 0.000 0.463 121 L N 6.485 127.753 121.223 0.074 0.000 2.375 121 L HA 0.270 4.610 4.340 -0.001 0.000 0.276 121 L C -0.401 176.451 176.870 -0.030 0.000 1.162 121 L CA -0.121 54.784 54.840 0.107 0.000 0.991 121 L CB 0.362 42.524 42.059 0.173 0.000 1.315 121 L HN 0.504 nan 8.230 nan 0.000 0.431 122 L N 3.160 124.349 121.223 -0.056 0.000 2.296 122 L HA 0.492 4.832 4.340 -0.001 0.000 0.286 122 L C -0.210 176.596 176.870 -0.106 0.000 1.023 122 L CA -0.032 54.729 54.840 -0.131 0.000 0.812 122 L CB 1.002 42.978 42.059 -0.139 0.000 1.223 122 L HN 0.333 nan 8.230 nan 0.000 0.421 123 N N 1.619 120.230 118.700 -0.149 0.000 2.498 123 N HA 0.223 4.962 4.740 -0.001 0.000 0.287 123 N C 0.947 176.411 175.510 -0.076 0.000 1.097 123 N CA 0.462 53.413 53.050 -0.164 0.000 0.973 123 N CB 1.897 40.243 38.487 -0.235 0.000 1.153 123 N HN 0.788 nan 8.380 nan 0.000 0.472 124 T N -1.852 112.682 114.554 -0.033 0.000 2.995 124 T HA 0.023 4.373 4.350 -0.001 0.000 0.269 124 T C 0.706 175.479 174.700 0.122 0.000 1.091 124 T CA 0.655 62.786 62.100 0.052 0.000 1.128 124 T CB 0.045 68.924 68.868 0.019 0.000 0.891 124 T HN 0.148 nan 8.240 nan 0.000 0.492 125 V N 2.191 122.119 119.914 0.023 0.000 2.443 125 V HA 0.390 4.509 4.120 -0.001 0.000 0.293 125 V C 0.724 176.570 176.094 -0.415 0.000 1.021 125 V CA -0.761 61.506 62.300 -0.054 0.000 0.848 125 V CB 1.621 33.494 31.823 0.083 0.000 0.998 125 V HN 0.351 nan 8.190 nan 0.000 0.424 126 L N 3.805 124.406 121.223 -1.037 0.000 2.599 126 L HA 0.158 4.498 4.340 -0.001 0.000 0.230 126 L C 0.919 177.308 176.870 -0.802 0.000 1.141 126 L CA 0.557 54.766 54.840 -1.052 0.000 0.877 126 L CB -0.476 40.738 42.059 -1.407 0.000 1.009 126 L HN 0.879 nan 8.230 nan 0.000 0.447 127 T N -3.920 110.302 114.554 -0.554 0.000 2.816 127 T HA 0.680 5.030 4.350 -0.001 0.000 0.299 127 T C -0.847 173.837 174.700 -0.027 0.000 1.230 127 T CA -0.767 61.257 62.100 -0.126 0.000 1.007 127 T CB 2.745 71.733 68.868 0.199 0.000 1.289 127 T HN -0.229 nan 8.240 nan 0.000 0.508 128 V N -0.148 119.695 119.914 -0.118 0.000 3.098 128 V HA 0.554 4.673 4.120 -0.001 0.000 0.294 128 V C -1.428 174.428 176.094 -0.397 0.000 1.351 128 V CA -1.016 61.122 62.300 -0.270 0.000 0.999 128 V CB 2.329 34.127 31.823 -0.042 0.000 1.104 128 V HN 1.029 nan 8.190 nan 0.000 0.438 129 R N 3.469 123.673 120.500 -0.494 0.000 2.340 129 R HA 0.647 4.987 4.340 -0.001 0.000 0.300 129 R C 0.346 176.521 176.300 -0.208 0.000 1.069 129 R CA 0.266 56.155 56.100 -0.352 0.000 0.984 129 R CB 1.342 31.481 30.300 -0.268 0.000 1.003 129 R HN 0.988 nan 8.270 nan 0.000 0.459 130 A N 2.025 124.664 122.820 -0.302 0.000 2.584 130 A HA 0.275 4.595 4.320 -0.001 0.000 0.239 130 A C 1.437 179.035 177.584 0.022 0.000 1.043 130 A CA 0.980 52.912 52.037 -0.175 0.000 0.756 130 A CB -0.378 18.386 19.000 -0.394 0.000 0.963 130 A HN 0.988 nan 8.150 nan 0.000 0.511 131 G N 1.441 110.360 108.800 0.198 0.000 2.304 131 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.252 131 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.252 131 G C 0.184 175.054 174.900 -0.050 0.000 1.014 131 G CA 0.851 46.039 45.100 0.148 0.000 0.619 131 G HN 1.042 nan 8.290 nan 0.000 0.525 132 Q N 0.837 120.567 119.800 -0.117 0.000 2.381 132 Q HA 0.731 5.071 4.340 -0.001 0.000 0.263 132 Q C 0.287 176.141 176.000 -0.243 0.000 1.030 132 Q CA 0.236 55.924 55.803 -0.191 0.000 0.772 132 Q CB 1.785 30.459 28.738 -0.108 0.000 1.232 132 Q HN 0.830 nan 8.270 nan 0.000 0.476 133 A N 1.808 124.381 122.820 -0.411 0.000 2.498 133 A HA 0.059 4.378 4.320 -0.001 0.000 0.239 133 A C 0.390 177.980 177.584 0.009 0.000 1.068 133 A CA 0.372 52.273 52.037 -0.228 0.000 0.766 133 A CB -0.101 18.760 19.000 -0.232 0.000 1.003 133 A HN 1.017 nan 8.150 nan 0.000 0.497 134 H N 0.705 119.740 119.070 -0.058 0.000 2.861 134 H HA -0.221 4.335 4.556 -0.001 0.000 0.289 134 H C 1.368 176.697 175.328 0.002 0.000 1.176 134 H CA 0.738 56.775 56.048 -0.018 0.000 1.146 134 H CB -0.978 28.769 29.762 -0.025 0.000 1.330 134 H HN 0.939 nan 8.280 nan 0.000 0.379 135 S N -1.485 114.184 115.700 -0.051 0.000 2.515 135 S HA -0.043 4.426 4.470 -0.001 0.000 0.231 135 S C 1.029 175.670 174.600 0.068 0.000 0.987 135 S CA 0.927 59.095 58.200 -0.054 0.000 0.936 135 S CB -0.069 63.065 63.200 -0.111 0.000 0.766 135 S HN 0.713 nan 8.310 nan 0.000 0.528 136 H N 0.596 119.632 119.070 -0.057 0.000 2.512 136 H HA 0.581 5.137 4.556 -0.001 0.000 0.276 136 H C 0.795 176.140 175.328 0.028 0.000 1.126 136 H CA -0.413 55.649 56.048 0.024 0.000 1.060 136 H CB 0.486 30.333 29.762 0.142 0.000 1.646 136 H HN 0.486 nan 8.280 nan 0.000 0.571 137 A N 0.256 123.030 122.820 -0.076 0.000 2.296 137 A HA 0.269 4.588 4.320 -0.001 0.000 0.264 137 A C 1.079 178.645 177.584 -0.030 0.000 1.097 137 A CA -0.077 51.879 52.037 -0.135 0.000 0.811 137 A CB 0.191 18.805 19.000 -0.643 0.000 1.072 137 A HN 0.388 nan 8.150 nan 0.000 0.495 138 S N -1.715 114.002 115.700 0.029 0.000 3.521 138 S HA -0.175 4.295 4.470 -0.001 0.000 0.362 138 S C 0.343 174.947 174.600 0.006 0.000 1.044 138 S CA 1.171 59.389 58.200 0.029 0.000 1.091 138 S CB -1.145 62.064 63.200 0.016 0.000 0.908 138 S HN 1.162 nan 8.310 nan 0.000 0.473 139 L N -1.205 120.022 121.223 0.006 0.000 2.966 139 L HA 0.546 4.886 4.340 -0.001 0.000 0.262 139 L C 1.330 178.120 176.870 -0.134 0.000 1.165 139 L CA 1.500 56.295 54.840 -0.076 0.000 0.978 139 L CB 0.527 42.517 42.059 -0.115 0.000 1.337 139 L HN 0.543 nan 8.230 nan 0.000 0.563 140 G N -1.500 107.285 108.800 -0.025 0.000 2.428 140 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.199 140 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.199 140 G C 0.860 175.865 174.900 0.174 0.000 1.005 140 G CA 0.143 45.267 45.100 0.039 0.000 0.671 140 G HN 0.304 nan 8.290 nan 0.000 0.485 141 W N 1.583 123.004 121.300 0.200 0.000 2.363 141 W HA 0.109 4.768 4.660 -0.001 0.000 0.296 141 W C 2.459 179.158 176.519 0.301 0.000 1.212 141 W CA 1.156 58.661 57.345 0.266 0.000 1.260 141 W CB 0.056 29.614 29.460 0.164 0.000 1.131 141 W HN 0.203 nan 8.180 nan 0.000 0.530 142 E N -0.207 120.245 120.200 0.420 0.000 2.077 142 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 142 E C 1.956 178.679 176.600 0.204 0.000 0.989 142 E CA 1.890 58.452 56.400 0.269 0.000 0.800 142 E CB -0.948 28.867 29.700 0.191 0.000 0.746 142 E HN 0.261 nan 8.360 nan 0.000 0.452 143 T N 1.330 115.981 114.554 0.162 0.000 2.746 143 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 143 T C 1.605 176.398 174.700 0.155 0.000 1.039 143 T CA 1.125 63.225 62.100 0.001 0.000 1.142 143 T CB -0.429 68.219 68.868 -0.367 0.000 0.866 143 T HN 0.142 nan 8.240 nan 0.000 0.444 144 F N 2.694 122.834 119.950 0.317 0.000 2.075 144 F HA -0.174 4.353 4.527 -0.001 0.000 0.297 144 F C 2.648 178.616 175.800 0.279 0.000 1.113 144 F CA 1.877 60.123 58.000 0.409 0.000 1.218 144 F CB -0.918 38.449 39.000 0.611 0.000 0.984 144 F HN 0.220 nan 8.300 nan 0.000 0.472 145 T N -2.735 111.990 114.554 0.284 0.000 3.007 145 T HA -0.143 4.207 4.350 -0.001 0.000 0.270 145 T C 1.641 176.349 174.700 0.013 0.000 1.107 145 T CA 1.297 63.462 62.100 0.108 0.000 1.118 145 T CB -0.561 68.446 68.868 0.232 0.000 0.889 145 T HN 0.241 nan 8.240 nan 0.000 0.506 146 D N 1.367 121.782 120.400 0.026 0.000 2.123 146 D HA -0.002 4.637 4.640 -0.001 0.000 0.200 146 D C 2.115 178.390 176.300 -0.041 0.000 0.976 146 D CA 1.054 55.049 54.000 -0.008 0.000 0.831 146 D CB -0.176 40.620 40.800 -0.007 0.000 0.974 146 D HN 0.331 nan 8.370 nan 0.000 0.469 147 K N 0.699 121.052 120.400 -0.077 0.000 2.097 147 K HA -0.059 4.260 4.320 -0.001 0.000 0.206 147 K C 1.956 178.500 176.600 -0.094 0.000 1.049 147 K CA 0.526 56.762 56.287 -0.086 0.000 0.933 147 K CB -0.460 31.983 32.500 -0.095 0.000 0.717 147 K HN -0.091 nan 8.250 nan 0.000 0.442 148 V N 0.883 120.679 119.914 -0.197 0.000 2.332 148 V HA -0.239 3.880 4.120 -0.001 0.000 0.248 148 V C 2.144 178.309 176.094 0.119 0.000 1.055 148 V CA 1.878 64.142 62.300 -0.060 0.000 1.038 148 V CB -0.336 31.407 31.823 -0.133 0.000 0.651 148 V HN 0.324 nan 8.190 nan 0.000 0.450 149 I N -0.675 119.938 120.570 0.070 0.000 2.546 149 I HA -0.166 4.003 4.170 -0.001 0.000 0.255 149 I C 2.594 178.736 176.117 0.042 0.000 1.163 149 I CA 1.394 62.753 61.300 0.099 0.000 1.457 149 I CB -0.283 37.740 38.000 0.039 0.000 1.092 149 I HN 0.294 nan 8.210 nan 0.000 0.434 150 S N 0.948 116.660 115.700 0.021 0.000 2.383 150 S HA -0.063 4.407 4.470 -0.001 0.000 0.227 150 S C 2.034 176.681 174.600 0.079 0.000 1.026 150 S CA 1.050 59.260 58.200 0.018 0.000 0.981 150 S CB -0.116 63.088 63.200 0.006 0.000 0.818 150 S HN 0.319 nan 8.310 nan 0.000 0.472 151 L N 0.851 122.143 121.223 0.116 0.000 2.093 151 L HA -0.028 4.311 4.340 -0.001 0.000 0.208 151 L C 2.221 179.214 176.870 0.204 0.000 1.085 151 L CA 1.052 55.999 54.840 0.179 0.000 0.755 151 L CB -0.450 41.693 42.059 0.141 0.000 0.904 151 L HN 0.365 nan 8.230 nan 0.000 0.435 152 I N -0.171 120.513 120.570 0.189 0.000 2.252 152 I HA -0.282 3.888 4.170 -0.001 0.000 0.245 152 I C 2.267 178.468 176.117 0.140 0.000 1.102 152 I CA 1.394 62.798 61.300 0.175 0.000 1.385 152 I CB -0.436 37.710 38.000 0.244 0.000 1.064 152 I HN 0.326 nan 8.210 nan 0.000 0.414 153 N N 0.730 119.463 118.700 0.054 0.000 2.149 153 N HA -0.261 4.479 4.740 -0.001 0.000 0.188 153 N C 1.841 177.524 175.510 0.289 0.000 1.019 153 N CA 1.525 54.621 53.050 0.077 0.000 0.857 153 N CB -0.009 38.452 38.487 -0.042 0.000 0.997 153 N HN 0.365 nan 8.380 nan 0.000 0.426 154 Q N -1.026 118.876 119.800 0.171 0.000 1.984 154 Q HA -0.076 4.264 4.340 -0.001 0.000 0.196 154 Q C 1.546 177.556 176.000 0.018 0.000 0.975 154 Q CA 1.030 56.883 55.803 0.083 0.000 0.827 154 Q CB -0.125 28.667 28.738 0.090 0.000 0.894 154 Q HN 0.644 nan 8.270 nan 0.000 0.438 155 H N -0.482 118.612 119.070 0.040 0.000 2.529 155 H HA 0.095 4.651 4.556 -0.001 0.000 0.277 155 H C 0.456 175.793 175.328 0.014 0.000 0.999 155 H CA 0.243 56.296 56.048 0.008 0.000 1.256 155 H CB 0.557 30.303 29.762 -0.026 0.000 1.402 155 H HN -0.010 nan 8.280 nan 0.000 0.566 156 R N 0.820 121.429 120.500 0.181 0.000 2.797 156 R HA 0.357 4.696 4.340 -0.001 0.000 0.251 156 R C 0.131 176.509 176.300 0.129 0.000 1.107 156 R CA -0.484 55.710 56.100 0.156 0.000 1.084 156 R CB 1.557 31.969 30.300 0.187 0.000 1.205 156 R HN 0.186 nan 8.270 nan 0.000 0.515 157 E N -0.807 119.415 120.200 0.036 0.000 2.321 157 E HA 0.303 4.652 4.350 -0.001 0.000 0.281 157 E C -0.245 176.256 176.600 -0.165 0.000 0.910 157 E CA 0.202 56.484 56.400 -0.196 0.000 0.770 157 E CB 1.582 31.183 29.700 -0.166 0.000 1.225 157 E HN 0.678 nan 8.360 nan 0.000 0.417 158 G N 2.357 110.958 108.800 -0.331 0.000 2.159 158 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.256 158 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.256 158 G C 0.257 175.072 174.900 -0.143 0.000 0.977 158 G CA 0.318 45.220 45.100 -0.330 0.000 0.652 158 G HN 0.395 nan 8.290 nan 0.000 0.531 159 V N 0.767 120.767 119.914 0.143 0.000 2.572 159 V HA 0.411 4.530 4.120 -0.001 0.000 0.291 159 V C 1.113 177.219 176.094 0.021 0.000 1.039 159 V CA 0.153 62.484 62.300 0.052 0.000 1.055 159 V CB 1.662 33.459 31.823 -0.044 0.000 0.969 159 V HN 0.653 nan 8.190 nan 0.000 0.482 160 V N 7.067 126.961 119.914 -0.033 0.000 2.385 160 V HA 0.469 4.589 4.120 -0.001 0.000 0.269 160 V C -0.545 175.486 176.094 -0.105 0.000 1.043 160 V CA -0.182 62.152 62.300 0.057 0.000 0.906 160 V CB 0.496 32.449 31.823 0.216 0.000 0.995 160 V HN 0.586 nan 8.190 nan 0.000 0.467 161 F N 6.668 126.600 119.950 -0.031 0.000 2.404 161 F HA 0.539 5.065 4.527 -0.001 0.000 0.345 161 F C 0.321 176.052 175.800 -0.115 0.000 1.110 161 F CA -0.588 57.367 58.000 -0.075 0.000 1.130 161 F CB 1.445 40.389 39.000 -0.093 0.000 1.129 161 F HN 0.276 nan 8.300 nan 0.000 0.500 162 L N 5.855 127.028 121.223 -0.084 0.000 2.313 162 L HA 0.397 4.737 4.340 -0.001 0.000 0.273 162 L C -0.950 175.642 176.870 -0.463 0.000 1.028 162 L CA -0.357 54.313 54.840 -0.284 0.000 0.871 162 L CB 0.615 42.403 42.059 -0.452 0.000 1.242 162 L HN 0.474 nan 8.230 nan 0.000 0.434 163 L N 2.905 124.035 121.223 -0.156 0.000 2.255 163 L HA 0.380 4.720 4.340 -0.001 0.000 0.289 163 L C -0.885 176.075 176.870 0.150 0.000 1.046 163 L CA -0.364 54.442 54.840 -0.056 0.000 0.816 163 L CB 0.698 42.790 42.059 0.055 0.000 1.197 163 L HN 0.465 nan 8.230 nan 0.000 0.427 164 W N 3.073 124.484 121.300 0.186 0.000 2.429 164 W HA 0.656 5.316 4.660 -0.000 0.000 0.314 164 W C 0.642 177.228 176.519 0.111 0.000 1.062 164 W CA -0.919 56.520 57.345 0.156 0.000 1.211 164 W CB 1.352 30.904 29.460 0.154 0.000 1.305 164 W HN 0.679 nan 8.180 nan 0.000 0.476 165 G N 1.310 110.288 108.800 0.298 0.000 2.705 165 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.686 165 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.686 165 G C 0.619 175.617 174.900 0.163 0.000 1.285 165 G CA -0.337 44.873 45.100 0.182 0.000 0.800 165 G HN 0.375 nan 8.290 nan 0.000 0.611 166 S N 0.035 115.813 115.700 0.129 0.000 2.419 166 S HA -0.141 4.329 4.470 -0.001 0.000 0.233 166 S C 1.800 176.492 174.600 0.153 0.000 1.016 166 S CA 1.898 60.169 58.200 0.119 0.000 0.974 166 S CB -0.242 63.012 63.200 0.090 0.000 0.786 166 S HN 0.916 nan 8.310 nan 0.000 0.492 167 H N 2.094 121.193 119.070 0.049 0.000 2.321 167 H HA 0.100 4.656 4.556 -0.001 0.000 0.300 167 H C 2.126 177.486 175.328 0.054 0.000 1.087 167 H CA 1.599 57.673 56.048 0.043 0.000 1.319 167 H CB -0.685 29.093 29.762 0.027 0.000 1.379 167 H HN 0.300 nan 8.280 nan 0.000 0.501 168 A N 0.383 123.215 122.820 0.021 0.000 1.898 168 A HA -0.171 4.149 4.320 -0.001 0.000 0.216 168 A C 2.301 179.878 177.584 -0.011 0.000 1.181 168 A CA 1.519 53.531 52.037 -0.041 0.000 0.620 168 A CB -0.571 18.458 19.000 0.049 0.000 0.819 168 A HN 0.617 nan 8.150 nan 0.000 0.442 169 Q N -0.263 119.566 119.800 0.048 0.000 2.248 169 Q HA -0.181 4.159 4.340 -0.001 0.000 0.208 169 Q C 1.804 177.812 176.000 0.014 0.000 0.984 169 Q CA 1.514 57.344 55.803 0.046 0.000 0.875 169 Q CB -0.190 28.596 28.738 0.080 0.000 0.910 169 Q HN 0.607 nan 8.270 nan 0.000 0.433 170 K N 0.561 120.967 120.400 0.010 0.000 2.283 170 K HA -0.094 4.226 4.320 -0.001 0.000 0.202 170 K C 1.295 177.877 176.600 -0.031 0.000 1.048 170 K CA 0.762 57.051 56.287 0.003 0.000 0.948 170 K CB 0.114 32.633 32.500 0.032 0.000 0.742 170 K HN 0.109 nan 8.250 nan 0.000 0.458 171 K N -0.119 120.247 120.400 -0.057 0.000 2.505 171 K HA 0.012 4.332 4.320 -0.001 0.000 0.192 171 K C 1.572 178.102 176.600 -0.117 0.000 1.025 171 K CA 0.194 56.435 56.287 -0.076 0.000 1.086 171 K CB 0.514 32.969 32.500 -0.074 0.000 0.840 171 K HN 0.161 nan 8.250 nan 0.000 0.514 172 G N 0.702 109.439 108.800 -0.104 0.000 2.777 172 G HA2 -0.082 3.878 3.960 -0.001 0.000 0.211 172 G HA3 -0.082 3.878 3.960 -0.001 0.000 0.211 172 G C 1.470 176.290 174.900 -0.132 0.000 1.149 172 G CA 0.415 45.423 45.100 -0.153 0.000 0.785 172 G HN 0.270 nan 8.290 nan 0.000 0.536 173 A N 1.435 124.204 122.820 -0.086 0.000 2.024 173 A HA 0.000 4.320 4.320 -0.001 0.000 0.220 173 A C 2.114 179.652 177.584 -0.078 0.000 1.164 173 A CA 1.279 53.277 52.037 -0.064 0.000 0.643 173 A CB -0.414 18.563 19.000 -0.040 0.000 0.806 173 A HN 0.726 nan 8.150 nan 0.000 0.451 174 I N -3.175 117.333 120.570 -0.104 0.000 3.891 174 I HA 0.424 4.594 4.170 -0.001 0.000 0.331 174 I C -0.468 175.562 176.117 -0.145 0.000 1.406 174 I CA -0.142 61.098 61.300 -0.100 0.000 1.139 174 I CB -0.126 37.826 38.000 -0.081 0.000 1.056 174 I HN 0.005 nan 8.210 nan 0.000 0.399 175 I N 1.779 122.232 120.570 -0.195 0.000 2.389 175 I HA 0.266 4.435 4.170 -0.001 0.000 0.288 175 I C -0.302 175.741 176.117 -0.123 0.000 0.999 175 I CA -0.473 60.673 61.300 -0.257 0.000 1.129 175 I CB 1.657 39.320 38.000 -0.562 0.000 1.288 175 I HN 0.036 nan 8.210 nan 0.000 0.444 176 D N 6.667 127.053 120.400 -0.025 0.000 2.358 176 D HA 0.027 4.666 4.640 -0.001 0.000 0.258 176 D C 0.713 176.999 176.300 -0.023 0.000 1.223 176 D CA 0.210 54.199 54.000 -0.018 0.000 0.886 176 D CB 1.030 41.822 40.800 -0.013 0.000 1.120 176 D HN 0.484 nan 8.370 nan 0.000 0.482 177 K N 2.324 122.699 120.400 -0.041 0.000 2.555 177 K HA -0.061 4.258 4.320 -0.001 0.000 0.193 177 K C 1.411 177.982 176.600 -0.048 0.000 1.032 177 K CA 0.576 56.840 56.287 -0.038 0.000 1.004 177 K CB 0.453 32.940 32.500 -0.022 0.000 0.804 177 K HN 0.497 nan 8.250 nan 0.000 0.496 178 Q N -0.722 119.038 119.800 -0.067 0.000 2.378 178 Q HA 0.052 4.392 4.340 -0.001 0.000 0.229 178 Q C 1.777 177.683 176.000 -0.156 0.000 0.882 178 Q CA 0.194 55.950 55.803 -0.078 0.000 0.936 178 Q CB 0.443 29.148 28.738 -0.054 0.000 1.092 178 Q HN 0.057 nan 8.270 nan 0.000 0.535 179 R N -0.112 120.266 120.500 -0.203 0.000 2.100 179 R HA 0.037 4.377 4.340 -0.001 0.000 0.220 179 R C 0.308 176.226 176.300 -0.637 0.000 1.091 179 R CA 1.006 56.878 56.100 -0.380 0.000 0.986 179 R CB 0.424 30.509 30.300 -0.358 0.000 0.888 179 R HN 0.112 nan 8.270 nan 0.000 0.444 180 H N -1.145 117.788 119.070 -0.230 0.000 2.797 180 H HA 0.258 4.813 4.556 -0.001 0.000 0.372 180 H C -0.714 174.413 175.328 -0.334 0.000 1.168 180 H CA -0.813 55.071 56.048 -0.274 0.000 1.163 180 H CB 1.344 31.089 29.762 -0.030 0.000 1.778 180 H HN 0.243 nan 8.280 nan 0.000 0.551 181 H N 0.628 119.596 119.070 -0.171 0.000 2.705 181 H HA 0.316 4.872 4.556 -0.001 0.000 0.291 181 H C -0.392 174.830 175.328 -0.177 0.000 1.085 181 H CA -0.586 55.126 56.048 -0.561 0.000 1.357 181 H CB 0.863 29.816 29.762 -1.348 0.000 1.419 181 H HN 0.057 nan 8.280 nan 0.000 0.462 182 V N 6.223 126.152 119.914 0.025 0.000 2.384 182 V HA 0.193 4.313 4.120 -0.001 0.000 0.287 182 V C -0.148 176.021 176.094 0.125 0.000 1.020 182 V CA -0.614 61.744 62.300 0.097 0.000 0.850 182 V CB 1.302 33.138 31.823 0.021 0.000 0.987 182 V HN 0.634 nan 8.190 nan 0.000 0.436 183 L N 5.810 127.083 121.223 0.083 0.000 2.305 183 L HA 0.568 4.908 4.340 -0.001 0.000 0.284 183 L C 0.028 176.966 176.870 0.113 0.000 1.013 183 L CA -0.470 54.349 54.840 -0.034 0.000 0.819 183 L CB 1.526 43.255 42.059 -0.550 0.000 1.227 183 L HN 0.547 nan 8.230 nan 0.000 0.417 184 K N 2.743 123.299 120.400 0.260 0.000 2.156 184 K HA 0.922 5.242 4.320 -0.001 0.000 0.254 184 K C -0.713 176.133 176.600 0.411 0.000 0.950 184 K CA -0.584 55.900 56.287 0.328 0.000 0.849 184 K CB 2.461 35.077 32.500 0.192 0.000 1.100 184 K HN 0.671 nan 8.250 nan 0.000 0.434 185 A N 2.116 125.159 122.820 0.371 0.000 2.567 185 A HA 0.463 4.783 4.320 -0.001 0.000 0.291 185 A C -2.954 174.766 177.584 0.227 0.000 1.048 185 A CA -1.192 50.958 52.037 0.188 0.000 0.661 185 A CB 1.186 20.105 19.000 -0.134 0.000 1.288 185 A HN 0.458 nan 8.150 nan 0.000 0.424 186 P HA 0.148 nan 4.420 nan 0.000 0.274 186 P C -0.738 176.589 177.300 0.043 0.000 1.246 186 P CA -0.065 63.080 63.100 0.075 0.000 0.795 186 P CB 0.524 32.221 31.700 -0.006 0.000 1.006 187 D N 1.447 121.846 120.400 -0.002 0.000 2.449 187 D HA -0.021 4.619 4.640 -0.001 0.000 0.236 187 D C -1.223 174.792 176.300 -0.475 0.000 1.149 187 D CA -1.056 52.886 54.000 -0.096 0.000 0.878 187 D CB 0.714 41.498 40.800 -0.027 0.000 1.198 187 D HN 0.227 nan 8.370 nan 0.000 0.446 188 P HA -0.027 nan 4.420 nan 0.000 0.249 188 P C 0.401 177.329 177.300 -0.620 0.000 1.241 188 P CA 0.002 62.345 63.100 -1.261 0.000 0.781 188 P CB 0.149 30.826 31.700 -1.705 0.000 1.088 189 S N 1.644 117.127 115.700 -0.362 0.000 2.558 189 S HA 0.058 4.528 4.470 -0.001 0.000 0.288 189 S C -1.171 173.281 174.600 -0.246 0.000 1.318 189 S CA -0.849 57.222 58.200 -0.214 0.000 1.056 189 S CB 0.169 63.289 63.200 -0.132 0.000 0.853 189 S HN -0.057 nan 8.310 nan 0.000 0.505 190 P HA -0.141 nan 4.420 nan 0.000 0.217 190 P C 1.462 178.675 177.300 -0.144 0.000 1.151 190 P CA 0.755 63.794 63.100 -0.101 0.000 0.849 190 P CB 0.053 31.743 31.700 -0.016 0.000 0.787 191 L N -0.553 120.589 121.223 -0.134 0.000 2.131 191 L HA -0.122 4.218 4.340 -0.001 0.000 0.210 191 L C 1.737 178.402 176.870 -0.341 0.000 1.092 191 L CA 2.238 57.006 54.840 -0.120 0.000 0.759 191 L CB -0.620 41.404 42.059 -0.059 0.000 0.903 191 L HN 0.011 nan 8.230 nan 0.000 0.435 192 S N -2.613 112.842 115.700 -0.408 0.000 2.603 192 S HA 0.348 4.818 4.470 -0.001 0.000 0.232 192 S C 1.769 176.048 174.600 -0.535 0.000 1.016 192 S CA 0.054 57.983 58.200 -0.451 0.000 0.976 192 S CB 0.081 63.145 63.200 -0.226 0.000 0.921 192 S HN 0.294 nan 8.310 nan 0.000 0.516 193 A N 2.935 125.371 122.820 -0.639 0.000 1.972 193 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 193 A C 1.861 179.101 177.584 -0.573 0.000 1.169 193 A CA 1.758 53.344 52.037 -0.751 0.000 0.635 193 A CB -1.153 17.164 19.000 -1.139 0.000 0.810 193 A HN 0.882 nan 8.150 nan 0.000 0.446 194 H N -0.450 118.536 119.070 -0.141 0.000 2.553 194 H HA 0.156 4.711 4.556 -0.001 0.000 0.269 194 H C 1.094 176.449 175.328 0.044 0.000 1.011 194 H CA 0.709 56.810 56.048 0.088 0.000 1.150 194 H CB -0.515 29.331 29.762 0.140 0.000 1.339 194 H HN 0.659 nan 8.280 nan 0.000 0.604 195 R N -0.626 119.945 120.500 0.119 0.000 2.613 195 R HA 0.456 4.795 4.340 -0.001 0.000 0.361 195 R C 0.534 176.857 176.300 0.038 0.000 1.072 195 R CA 0.192 56.366 56.100 0.124 0.000 1.089 195 R CB 0.096 30.470 30.300 0.122 0.000 1.343 195 R HN 0.328 nan 8.270 nan 0.000 0.571 196 G N 0.309 109.114 108.800 0.009 0.000 3.259 196 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.217 196 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.217 196 G C 0.230 175.060 174.900 -0.117 0.000 0.993 196 G CA -0.055 45.027 45.100 -0.030 0.000 0.836 196 G HN 0.202 nan 8.290 nan 0.000 0.514 197 F N 1.683 121.446 119.950 -0.312 0.000 2.128 197 F HA 0.464 4.990 4.527 -0.001 0.000 0.295 197 F C 0.878 176.474 175.800 -0.339 0.000 1.100 197 F CA 0.284 57.996 58.000 -0.480 0.000 1.260 197 F CB -0.021 38.565 39.000 -0.689 0.000 1.009 197 F HN -0.037 nan 8.300 nan 0.000 0.476 198 F N 1.502 121.403 119.950 -0.081 0.000 2.543 198 F HA 0.363 4.889 4.527 -0.000 0.000 0.375 198 F C 1.413 177.105 175.800 -0.179 0.000 1.075 198 F CA 0.030 57.963 58.000 -0.112 0.000 1.225 198 F CB -0.045 38.956 39.000 0.001 0.000 1.099 198 F HN 0.298 nan 8.300 nan 0.000 0.561 199 G N 1.315 110.106 108.800 -0.016 0.000 2.176 199 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.253 199 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.253 199 G C 1.240 176.042 174.900 -0.164 0.000 0.979 199 G CA 0.232 45.286 45.100 -0.076 0.000 0.641 199 G HN 1.047 nan 8.290 nan 0.000 0.530 200 C N -0.884 118.217 119.300 -0.332 0.000 2.432 200 C HA 0.239 4.698 4.460 -0.001 0.000 0.282 200 C C 1.796 176.646 174.990 -0.233 0.000 1.388 200 C CA 0.997 59.787 59.018 -0.380 0.000 1.777 200 C CB -1.124 26.123 27.740 -0.822 0.000 1.882 200 C HN 1.067 nan 8.230 nan 0.000 0.520 201 N N -0.274 118.277 118.700 -0.248 0.000 2.741 201 N HA -0.225 4.515 4.740 -0.001 0.000 0.251 201 N C 0.526 175.970 175.510 -0.110 0.000 1.112 201 N CA 1.135 54.099 53.050 -0.143 0.000 0.750 201 N CB -2.229 36.198 38.487 -0.100 0.000 1.119 201 N HN 0.840 nan 8.380 nan 0.000 0.561 202 H N -1.842 116.989 119.070 -0.400 0.000 2.390 202 H HA -0.179 4.377 4.556 -0.001 0.000 0.298 202 H C 1.200 176.272 175.328 -0.426 0.000 1.106 202 H CA 1.700 57.503 56.048 -0.408 0.000 1.297 202 H CB -0.073 29.418 29.762 -0.451 0.000 1.375 202 H HN 0.322 nan 8.280 nan 0.000 0.509 203 F N -0.388 119.469 119.950 -0.155 0.000 2.113 203 F HA -0.171 4.356 4.527 -0.001 0.000 0.297 203 F C 2.656 178.422 175.800 -0.057 0.000 1.103 203 F CA 0.994 58.772 58.000 -0.370 0.000 1.248 203 F CB -0.839 37.636 39.000 -0.875 0.000 0.999 203 F HN 0.016 nan 8.300 nan 0.000 0.475 204 V N 0.466 120.433 119.914 0.089 0.000 2.453 204 V HA -0.156 3.963 4.120 -0.001 0.000 0.247 204 V C 1.983 178.081 176.094 0.007 0.000 1.048 204 V CA 1.529 63.875 62.300 0.078 0.000 1.049 204 V CB -0.415 31.419 31.823 0.018 0.000 0.672 204 V HN 0.372 nan 8.190 nan 0.000 0.457 205 L N 0.447 121.621 121.223 -0.081 0.000 2.131 205 L HA -0.059 4.281 4.340 -0.001 0.000 0.210 205 L C 2.931 179.715 176.870 -0.144 0.000 1.092 205 L CA 1.559 56.252 54.840 -0.244 0.000 0.759 205 L CB -0.967 40.889 42.059 -0.339 0.000 0.903 205 L HN 0.491 nan 8.230 nan 0.000 0.435 206 A N 0.278 123.142 122.820 0.073 0.000 1.898 206 A HA -0.196 4.124 4.320 -0.001 0.000 0.216 206 A C 2.027 179.770 177.584 0.264 0.000 1.181 206 A CA 1.756 53.949 52.037 0.259 0.000 0.620 206 A CB -0.468 18.737 19.000 0.341 0.000 0.819 206 A HN 0.394 nan 8.150 nan 0.000 0.442 207 N N -0.233 118.610 118.700 0.239 0.000 2.244 207 N HA -0.112 4.627 4.740 -0.001 0.000 0.183 207 N C 1.877 177.451 175.510 0.106 0.000 1.016 207 N CA 1.299 54.453 53.050 0.173 0.000 0.866 207 N CB -0.391 38.210 38.487 0.190 0.000 0.980 207 N HN 0.652 nan 8.380 nan 0.000 0.430 208 Q N -1.079 118.746 119.800 0.041 0.000 2.119 208 Q HA -0.099 4.241 4.340 -0.001 0.000 0.201 208 Q C 1.515 177.538 176.000 0.039 0.000 0.972 208 Q CA 0.788 56.576 55.803 -0.025 0.000 0.847 208 Q CB -0.054 28.589 28.738 -0.158 0.000 0.903 208 Q HN 0.442 nan 8.270 nan 0.000 0.433 209 W N 0.589 121.868 121.300 -0.036 0.000 2.425 209 W HA -0.025 4.634 4.660 -0.001 0.000 0.277 209 W C 1.671 178.213 176.519 0.038 0.000 1.231 209 W CA 0.700 58.001 57.345 -0.075 0.000 1.248 209 W CB -0.266 29.082 29.460 -0.188 0.000 1.117 209 W HN 0.190 nan 8.180 nan 0.000 0.568 210 L N -0.502 120.884 121.223 0.272 0.000 2.179 210 L HA -0.115 4.225 4.340 -0.001 0.000 0.208 210 L C 2.102 179.043 176.870 0.118 0.000 1.096 210 L CA 1.121 56.065 54.840 0.173 0.000 0.779 210 L CB -0.525 41.605 42.059 0.118 0.000 0.922 210 L HN -0.092 nan 8.230 nan 0.000 0.443 211 E N -0.230 120.031 120.200 0.102 0.000 2.158 211 E HA -0.234 4.116 4.350 -0.001 0.000 0.191 211 E C 1.775 178.421 176.600 0.075 0.000 0.982 211 E CA 0.472 56.913 56.400 0.069 0.000 0.823 211 E CB 0.099 29.828 29.700 0.048 0.000 0.766 211 E HN 0.310 nan 8.360 nan 0.000 0.468 212 Q N 0.953 120.815 119.800 0.104 0.000 2.466 212 Q HA -0.020 4.320 4.340 -0.001 0.000 0.210 212 Q C 0.871 176.943 176.000 0.120 0.000 0.961 212 Q CA 0.611 56.479 55.803 0.108 0.000 0.953 212 Q CB 0.225 29.043 28.738 0.134 0.000 1.011 212 Q HN -0.006 nan 8.270 nan 0.000 0.516 213 R N -2.152 118.416 120.500 0.113 0.000 2.566 213 R HA 0.257 4.597 4.340 -0.001 0.000 0.388 213 R C 0.609 176.944 176.300 0.058 0.000 0.989 213 R CA 0.385 56.541 56.100 0.093 0.000 1.164 213 R CB 1.096 31.467 30.300 0.119 0.000 1.459 213 R HN 0.305 nan 8.270 nan 0.000 0.553 214 G N 1.253 110.083 108.800 0.050 0.000 2.253 214 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.251 214 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.251 214 G C 0.114 175.031 174.900 0.028 0.000 0.998 214 G CA 0.190 45.310 45.100 0.033 0.000 0.621 214 G HN 0.326 nan 8.290 nan 0.000 0.524 215 E N 1.547 121.768 120.200 0.034 0.000 2.373 215 E HA 0.515 4.865 4.350 -0.001 0.000 0.263 215 E C 0.916 177.526 176.600 0.016 0.000 1.073 215 E CA 0.589 57.002 56.400 0.023 0.000 0.894 215 E CB 0.676 30.392 29.700 0.027 0.000 1.008 215 E HN 0.436 nan 8.360 nan 0.000 0.420 216 T N 1.146 115.700 114.554 -0.001 0.000 2.794 216 T HA 0.334 4.683 4.350 -0.001 0.000 0.296 216 T C -2.168 172.511 174.700 -0.036 0.000 0.949 216 T CA -1.749 60.343 62.100 -0.014 0.000 1.101 216 T CB 0.795 69.651 68.868 -0.020 0.000 0.905 216 T HN 0.176 nan 8.240 nan 0.000 0.516 217 P HA 0.211 nan 4.420 nan 0.000 0.271 217 P C -0.163 177.026 177.300 -0.185 0.000 1.233 217 P CA -0.647 62.407 63.100 -0.075 0.000 0.789 217 P CB 0.583 32.265 31.700 -0.029 0.000 0.951 218 I N 1.332 121.685 120.570 -0.361 0.000 2.519 218 I HA 0.118 4.288 4.170 -0.001 0.000 0.287 218 I C 0.744 176.462 176.117 -0.665 0.000 1.047 218 I CA -0.028 60.867 61.300 -0.675 0.000 1.381 218 I CB 0.135 37.296 38.000 -1.399 0.000 1.417 218 I HN 0.360 nan 8.210 nan 0.000 0.540 219 D N 5.065 125.188 120.400 -0.462 0.000 2.443 219 D HA 0.147 4.786 4.640 -0.001 0.000 0.221 219 D C 0.531 176.714 176.300 -0.195 0.000 1.097 219 D CA -0.368 53.507 54.000 -0.208 0.000 0.865 219 D CB 0.386 41.149 40.800 -0.061 0.000 1.034 219 D HN 0.364 nan 8.370 nan 0.000 0.511 220 W N 2.703 123.995 121.300 -0.012 0.000 2.611 220 W HA 0.021 4.681 4.660 -0.001 0.000 0.251 220 W C 1.131 177.972 176.519 0.536 0.000 1.265 220 W CA -0.560 56.768 57.345 -0.027 0.000 1.295 220 W CB -0.191 29.142 29.460 -0.212 0.000 1.129 220 W HN 0.317 nan 8.180 nan 0.000 0.630 221 M N 3.722 123.660 119.600 0.565 0.000 2.292 221 M HA 0.165 4.645 4.480 -0.001 0.000 0.342 221 M C -2.035 174.479 176.300 0.357 0.000 1.538 221 M CA -2.154 53.324 55.300 0.297 0.000 1.163 221 M CB 0.151 32.754 32.600 0.005 0.000 1.823 221 M HN -0.317 nan 8.290 nan 0.000 0.462 222 P HA 0.232 nan 4.420 nan 0.000 0.275 222 P C -1.191 176.278 177.300 0.281 0.000 1.228 222 P CA -0.403 62.898 63.100 0.334 0.000 0.786 222 P CB 0.733 32.550 31.700 0.195 0.000 0.927 223 V N 0.838 120.899 119.914 0.246 0.000 2.815 223 V HA 0.564 4.684 4.120 -0.001 0.000 0.314 223 V C -0.477 175.673 176.094 0.092 0.000 1.064 223 V CA -1.179 61.223 62.300 0.170 0.000 0.952 223 V CB 1.777 33.663 31.823 0.104 0.000 1.020 223 V HN 0.323 nan 8.190 nan 0.000 0.439 224 L N 4.725 125.921 121.223 -0.045 0.000 2.282 224 L HA 0.571 4.910 4.340 -0.001 0.000 0.288 224 L C -1.820 175.000 176.870 -0.084 0.000 1.033 224 L CA -1.507 53.228 54.840 -0.176 0.000 0.807 224 L CB 2.055 43.911 42.059 -0.337 0.000 1.209 224 L HN 0.687 nan 8.230 nan 0.000 0.423 225 P HA 0.244 nan 4.420 nan 0.000 0.278 225 P C -0.530 176.721 177.300 -0.081 0.000 1.238 225 P CA -0.522 62.551 63.100 -0.044 0.000 0.794 225 P CB 1.160 32.850 31.700 -0.016 0.000 0.955 226 A N 1.587 124.378 122.820 -0.048 0.000 2.536 226 A HA 0.057 4.377 4.320 -0.001 0.000 0.234 226 A C 0.677 178.223 177.584 -0.063 0.000 1.076 226 A CA 0.468 52.475 52.037 -0.049 0.000 0.769 226 A CB -0.683 18.300 19.000 -0.027 0.000 1.020 226 A HN 0.840 nan 8.150 nan 0.000 0.508 227 E N 0.000 120.165 120.200 -0.059 0.000 2.725 227 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 227 E CA 0.000 56.365 56.400 -0.059 0.000 0.976 227 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 227 E HN 0.000 nan 8.360 nan 0.000 0.440