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 1p7g_1_T DATA FIRST_RESID 12 DATA SEQUENCE SVTTKRYTLP PLPYAYNALE PYISAEIXQL HHQKHHQGYV NGANAALEKL DATA SEQUENCE EKFRKGEAQI DIRAVLRDLS FHLNGHILHS IFWPNXAPPG KGGGKPGGKI DATA SEQUENCE ADLINKFFGS FEKFKEEFSQ AAKNVEGVGW AILVYEPLEE QLLILQIEKH DATA SEQUENCE NLXHAADAQV LLALDVWEHA YYLQYKNDRG SYVDNWWNVV NWDDVERRLQ DATA SEQUENCE KALNGQIALK L 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.597 174.600 -0.004 0.000 1.055 12 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 12 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 13 V N 1.740 121.653 119.914 -0.001 0.000 2.604 13 V HA 0.893 5.013 4.120 0.000 0.000 0.305 13 V C -0.392 175.710 176.094 0.013 0.000 1.043 13 V CA 0.044 62.348 62.300 0.007 0.000 0.888 13 V CB 1.810 33.638 31.823 0.007 0.000 0.995 13 V HN 1.323 nan 8.190 nan 0.000 0.429 14 T N -0.314 114.250 114.554 0.017 0.000 3.186 14 T HA 0.524 4.874 4.350 0.000 0.000 0.320 14 T C -0.284 174.430 174.700 0.022 0.000 0.955 14 T CA -0.340 61.770 62.100 0.016 0.000 1.030 14 T CB 1.264 70.137 68.868 0.008 0.000 1.013 14 T HN 0.829 nan 8.240 nan 0.000 0.454 15 T N 0.674 115.246 114.554 0.030 0.000 2.852 15 T HA 0.707 5.057 4.350 0.000 0.000 0.281 15 T C -0.431 174.277 174.700 0.013 0.000 0.993 15 T CA -0.867 61.256 62.100 0.039 0.000 0.933 15 T CB 1.009 69.918 68.868 0.068 0.000 1.187 15 T HN 0.546 nan 8.240 nan 0.000 0.559 16 K N 0.851 121.252 120.400 0.002 0.000 2.371 16 K HA 0.525 4.845 4.320 0.000 0.000 0.251 16 K C -0.445 176.076 176.600 -0.131 0.000 0.934 16 K CA -0.906 55.331 56.287 -0.083 0.000 0.798 16 K CB 2.114 34.531 32.500 -0.138 0.000 1.204 16 K HN 0.486 nan 8.250 nan 0.000 0.427 17 R N 1.100 121.501 120.500 -0.165 0.000 2.691 17 R HA 0.483 4.823 4.340 0.000 0.000 0.259 17 R C -0.338 175.769 176.300 -0.321 0.000 1.048 17 R CA -0.720 55.318 56.100 -0.103 0.000 1.086 17 R CB 0.296 30.595 30.300 -0.003 0.000 1.166 17 R HN 0.479 nan 8.270 nan 0.000 0.526 18 Y N -1.076 119.228 120.300 0.006 0.000 2.549 18 Y HA 0.510 5.060 4.550 0.000 0.000 0.339 18 Y C 0.775 176.617 175.900 -0.096 0.000 1.053 18 Y CA -0.614 57.483 58.100 -0.005 0.000 1.105 18 Y CB 1.973 40.411 38.460 -0.037 0.000 1.258 18 Y HN 0.627 nan 8.280 nan 0.000 0.478 19 T N -1.097 113.495 114.554 0.062 0.000 2.883 19 T HA 0.548 4.898 4.350 0.000 0.000 0.296 19 T C -1.517 173.167 174.700 -0.026 0.000 1.117 19 T CA -0.942 61.148 62.100 -0.017 0.000 1.006 19 T CB 1.471 70.347 68.868 0.014 0.000 1.191 19 T HN 0.490 nan 8.240 nan 0.000 0.508 20 L N 3.697 124.860 121.223 -0.100 0.000 2.325 20 L HA 0.466 4.806 4.340 0.000 0.000 0.284 20 L C -2.126 174.750 176.870 0.010 0.000 1.089 20 L CA -1.626 53.112 54.840 -0.170 0.000 0.836 20 L CB 0.173 42.035 42.059 -0.328 0.000 1.184 20 L HN 0.527 nan 8.230 nan 0.000 0.444 21 P HA 0.355 nan 4.420 nan 0.000 0.279 21 P C -2.764 174.670 177.300 0.223 0.000 1.239 21 P CA -1.537 61.687 63.100 0.206 0.000 0.789 21 P CB 0.570 32.449 31.700 0.298 0.000 0.933 22 P HA 0.188 nan 4.420 nan 0.000 0.272 22 P C 0.052 177.174 177.300 -0.298 0.000 1.240 22 P CA -0.140 62.903 63.100 -0.094 0.000 0.791 22 P CB 0.454 32.092 31.700 -0.103 0.000 0.978 23 L N 2.842 123.665 121.223 -0.667 0.000 2.453 23 L HA 0.190 4.530 4.340 0.000 0.000 0.261 23 L C -1.283 175.187 176.870 -0.666 0.000 1.179 23 L CA -1.396 52.937 54.840 -0.845 0.000 0.813 23 L CB 0.041 41.374 42.059 -1.210 0.000 1.110 23 L HN 0.321 nan 8.230 nan 0.000 0.466 24 P HA 0.046 nan 4.420 nan 0.000 0.245 24 P C -1.318 175.773 177.300 -0.348 0.000 1.212 24 P CA 0.617 63.456 63.100 -0.435 0.000 0.774 24 P CB 0.124 31.689 31.700 -0.225 0.000 0.999 25 Y N -4.054 116.134 120.300 -0.187 0.000 2.871 25 Y HA 0.708 5.258 4.550 0.000 0.000 0.331 25 Y C -0.779 174.947 175.900 -0.290 0.000 1.378 25 Y CA -2.723 55.270 58.100 -0.178 0.000 1.079 25 Y CB -0.051 38.343 38.460 -0.109 0.000 1.441 25 Y HN -0.256 nan 8.280 nan 0.000 0.446 26 A N -0.082 122.773 122.820 0.057 0.000 2.351 26 A HA 0.409 4.729 4.320 0.000 0.000 0.257 26 A C -0.328 177.253 177.584 -0.006 0.000 1.087 26 A CA -0.425 51.560 52.037 -0.086 0.000 0.798 26 A CB -0.316 18.686 19.000 0.003 0.000 1.033 26 A HN 0.784 nan 8.150 nan 0.000 0.488 27 Y N 0.921 121.260 120.300 0.066 0.000 2.483 27 Y HA -0.185 4.365 4.550 0.000 0.000 0.291 27 Y C 2.152 178.119 175.900 0.112 0.000 1.143 27 Y CA 1.740 59.888 58.100 0.081 0.000 1.289 27 Y CB -0.215 38.268 38.460 0.039 0.000 0.983 27 Y HN 0.824 nan 8.280 nan 0.000 0.556 28 N N -0.752 118.073 118.700 0.209 0.000 2.254 28 N HA 0.124 4.864 4.740 0.000 0.000 0.190 28 N C 1.652 177.219 175.510 0.096 0.000 1.107 28 N CA 0.753 53.890 53.050 0.146 0.000 0.869 28 N CB -0.196 38.358 38.487 0.111 0.000 0.983 28 N HN 0.222 nan 8.380 nan 0.000 0.487 29 A N 1.199 124.064 122.820 0.075 0.000 2.131 29 A HA 0.032 4.352 4.320 0.000 0.000 0.220 29 A C 1.973 179.517 177.584 -0.066 0.000 1.158 29 A CA 0.671 52.699 52.037 -0.014 0.000 0.665 29 A CB -0.446 18.521 19.000 -0.054 0.000 0.795 29 A HN 0.295 nan 8.150 nan 0.000 0.460 30 L N -0.408 120.810 121.223 -0.009 0.000 2.667 30 L HA 0.147 4.487 4.340 0.000 0.000 0.232 30 L C 0.154 177.157 176.870 0.221 0.000 1.138 30 L CA -0.341 54.540 54.840 0.068 0.000 0.921 30 L CB -0.034 42.060 42.059 0.057 0.000 1.180 30 L HN 0.356 nan 8.230 nan 0.000 0.487 31 E N 2.077 122.356 120.200 0.130 0.000 2.392 31 E HA 0.043 4.393 4.350 0.000 0.000 0.259 31 E C -1.558 174.997 176.600 -0.075 0.000 1.108 31 E CA -1.385 55.049 56.400 0.057 0.000 0.916 31 E CB 0.574 30.295 29.700 0.036 0.000 0.989 31 E HN -0.026 nan 8.360 nan 0.000 0.432 32 P HA -0.005 nan 4.420 nan 0.000 0.256 32 P C -0.015 177.158 177.300 -0.213 0.000 1.384 32 P CA 0.453 63.408 63.100 -0.242 0.000 0.879 32 P CB 0.070 31.615 31.700 -0.257 0.000 1.403 33 Y N 0.826 121.230 120.300 0.174 0.000 2.184 33 Y HA 0.102 4.652 4.550 0.000 0.000 0.290 33 Y C 1.651 177.802 175.900 0.418 0.000 1.129 33 Y CA 0.849 59.118 58.100 0.282 0.000 1.144 33 Y CB -0.249 38.330 38.460 0.198 0.000 0.995 33 Y HN -0.144 nan 8.280 nan 0.000 0.513 34 I N 0.301 121.157 120.570 0.477 0.000 2.478 34 I HA 0.203 4.373 4.170 0.000 0.000 0.287 34 I C -0.139 176.169 176.117 0.318 0.000 1.042 34 I CA -1.045 60.543 61.300 0.480 0.000 1.067 34 I CB 1.643 39.966 38.000 0.539 0.000 1.233 34 I HN -0.054 nan 8.210 nan 0.000 0.431 35 S N 4.578 120.431 115.700 0.256 0.000 2.569 35 S HA 0.210 4.680 4.470 0.000 0.000 0.274 35 S C 1.345 176.067 174.600 0.203 0.000 1.353 35 S CA 0.197 58.500 58.200 0.172 0.000 1.023 35 S CB 1.506 64.777 63.200 0.119 0.000 0.876 35 S HN 0.758 nan 8.310 nan 0.000 0.540 36 A N 1.376 124.294 122.820 0.163 0.000 2.019 36 A HA -0.066 4.254 4.320 0.000 0.000 0.219 36 A C 2.147 179.822 177.584 0.151 0.000 1.164 36 A CA 1.607 53.755 52.037 0.186 0.000 0.644 36 A CB -1.010 18.081 19.000 0.151 0.000 0.805 36 A HN 1.036 nan 8.150 nan 0.000 0.449 37 E N -0.333 119.935 120.200 0.115 0.000 2.107 37 E HA -0.047 4.303 4.350 0.000 0.000 0.191 37 E C 0.741 177.419 176.600 0.131 0.000 0.982 37 E CA 0.161 56.610 56.400 0.081 0.000 0.809 37 E CB -0.141 29.599 29.700 0.067 0.000 0.756 37 E HN 0.646 nan 8.360 nan 0.000 0.459 41 L N 0.872 122.115 121.223 0.033 0.000 1.994 41 L HA -0.139 4.201 4.340 0.000 0.000 0.208 41 L C 2.304 179.327 176.870 0.253 0.000 1.071 41 L CA 2.061 56.952 54.840 0.084 0.000 0.745 41 L CB -0.569 41.562 42.059 0.119 0.000 0.892 41 L HN 0.430 nan 8.230 nan 0.000 0.431 42 H N -1.660 117.604 119.070 0.323 0.000 2.387 42 H HA -0.244 4.312 4.556 0.000 0.000 0.299 42 H C 2.358 178.004 175.328 0.531 0.000 1.099 42 H CA 1.634 57.951 56.048 0.449 0.000 1.315 42 H CB 0.276 30.394 29.762 0.594 0.000 1.380 42 H HN 0.369 nan 8.280 nan 0.000 0.513 43 H N -0.014 119.320 119.070 0.440 0.000 2.388 43 H HA 0.009 4.565 4.556 0.000 0.000 0.304 43 H C 1.763 177.175 175.328 0.140 0.000 1.049 43 H CA 0.872 57.122 56.048 0.336 0.000 1.371 43 H CB 0.492 30.224 29.762 -0.051 0.000 1.436 43 H HN 0.496 nan 8.280 nan 0.000 0.544 44 Q N -0.021 119.789 119.800 0.017 0.000 2.269 44 Q HA -0.012 4.328 4.340 0.000 0.000 0.201 44 Q C 1.701 177.599 176.000 -0.170 0.000 0.946 44 Q CA 0.485 56.215 55.803 -0.122 0.000 0.877 44 Q CB 0.654 29.363 28.738 -0.049 0.000 0.963 44 Q HN 0.249 nan 8.270 nan 0.000 0.472 45 K N -0.122 120.184 120.400 -0.156 0.000 2.183 45 K HA 0.081 4.401 4.320 0.000 0.000 0.218 45 K C 1.955 178.334 176.600 -0.369 0.000 1.025 45 K CA 0.641 56.758 56.287 -0.283 0.000 0.944 45 K CB -0.771 31.501 32.500 -0.381 0.000 0.936 45 K HN 0.185 nan 8.250 nan 0.000 0.460 46 H N 0.709 119.624 119.070 -0.258 0.000 2.267 46 H HA -0.156 4.400 4.556 0.000 0.000 0.297 46 H C 2.280 177.157 175.328 -0.750 0.000 1.080 46 H CA 2.027 57.775 56.048 -0.500 0.000 1.278 46 H CB -0.569 28.880 29.762 -0.522 0.000 1.365 46 H HN 0.480 nan 8.280 nan 0.000 0.489 47 H N 0.437 119.293 119.070 -0.356 0.000 2.319 47 H HA -0.198 4.358 4.556 0.000 0.000 0.299 47 H C 2.535 177.667 175.328 -0.327 0.000 1.092 47 H CA 1.493 57.333 56.048 -0.346 0.000 1.302 47 H CB 0.313 30.116 29.762 0.068 0.000 1.373 47 H HN 0.179 nan 8.280 nan 0.000 0.497 48 Q N 0.687 120.322 119.800 -0.275 0.000 2.181 48 Q HA -0.075 4.265 4.340 0.000 0.000 0.205 48 Q C 2.443 178.274 176.000 -0.281 0.000 0.980 48 Q CA 1.682 57.295 55.803 -0.315 0.000 0.862 48 Q CB -0.760 27.802 28.738 -0.293 0.000 0.905 48 Q HN 0.580 nan 8.270 nan 0.000 0.429 49 G N -1.068 107.508 108.800 -0.375 0.000 2.422 49 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 49 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 49 G C 0.766 175.506 174.900 -0.266 0.000 1.146 49 G CA 0.978 45.872 45.100 -0.343 0.000 0.769 49 G HN 0.435 nan 8.290 nan 0.000 0.547 50 Y N 0.526 120.816 120.300 -0.018 0.000 2.314 50 Y HA 0.057 4.607 4.550 0.000 0.000 0.293 50 Y C 2.879 178.712 175.900 -0.113 0.000 1.129 50 Y CA -0.208 57.910 58.100 0.030 0.000 1.201 50 Y CB -0.928 37.566 38.460 0.057 0.000 0.999 50 Y HN 0.037 nan 8.280 nan 0.000 0.541 51 V N 0.813 120.698 119.914 -0.049 0.000 2.295 51 V HA -0.305 3.815 4.120 0.000 0.000 0.246 51 V C 2.009 178.013 176.094 -0.150 0.000 1.049 51 V CA 2.083 64.255 62.300 -0.214 0.000 1.024 51 V CB -0.579 31.064 31.823 -0.301 0.000 0.648 51 V HN 0.442 nan 8.190 nan 0.000 0.447 52 N N 1.044 119.644 118.700 -0.166 0.000 2.084 52 N HA -0.118 4.622 4.740 0.000 0.000 0.190 52 N C 1.977 177.375 175.510 -0.186 0.000 1.030 52 N CA 1.729 54.691 53.050 -0.147 0.000 0.849 52 N CB -0.945 37.453 38.487 -0.148 0.000 1.012 52 N HN 0.505 nan 8.380 nan 0.000 0.423 53 G N 1.000 109.549 108.800 -0.419 0.000 2.476 53 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 53 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 53 G C 1.705 176.527 174.900 -0.130 0.000 1.164 53 G CA 1.617 46.281 45.100 -0.727 0.000 0.768 53 G HN 0.479 nan 8.290 nan 0.000 0.560 54 A N 1.331 124.136 122.820 -0.025 0.000 1.865 54 A HA -0.154 4.166 4.320 0.000 0.000 0.217 54 A C 2.308 179.944 177.584 0.087 0.000 1.191 54 A CA 2.032 54.114 52.037 0.075 0.000 0.623 54 A CB -0.580 18.369 19.000 -0.084 0.000 0.826 54 A HN 0.374 nan 8.150 nan 0.000 0.444 55 N N 0.343 119.088 118.700 0.075 0.000 2.166 55 N HA -0.113 4.627 4.740 0.000 0.000 0.186 55 N C 1.850 177.406 175.510 0.076 0.000 1.019 55 N CA 1.487 54.602 53.050 0.108 0.000 0.856 55 N CB -0.559 37.972 38.487 0.073 0.000 0.993 55 N HN 0.501 nan 8.380 nan 0.000 0.426 56 A N 0.950 123.797 122.820 0.045 0.000 1.933 56 A HA 0.051 4.371 4.320 0.000 0.000 0.218 56 A C 2.369 180.000 177.584 0.078 0.000 1.175 56 A CA 1.768 53.833 52.037 0.047 0.000 0.628 56 A CB -0.610 18.405 19.000 0.026 0.000 0.814 56 A HN 0.319 nan 8.150 nan 0.000 0.444 57 A N -0.309 122.575 122.820 0.107 0.000 1.897 57 A HA 0.044 4.364 4.320 0.000 0.000 0.215 57 A C 2.118 179.764 177.584 0.104 0.000 1.181 57 A CA 1.322 53.428 52.037 0.114 0.000 0.620 57 A CB -0.563 18.524 19.000 0.146 0.000 0.821 57 A HN 0.447 nan 8.150 nan 0.000 0.443 58 L N -0.793 120.500 121.223 0.117 0.000 2.131 58 L HA -0.178 4.163 4.340 0.000 0.000 0.210 58 L C 2.552 179.484 176.870 0.103 0.000 1.092 58 L CA 1.604 56.518 54.840 0.123 0.000 0.759 58 L CB -0.325 41.828 42.059 0.156 0.000 0.903 58 L HN 0.388 nan 8.230 nan 0.000 0.435 59 E N 0.383 120.636 120.200 0.088 0.000 2.274 59 E HA -0.156 4.194 4.350 0.000 0.000 0.194 59 E C 2.000 178.649 176.600 0.082 0.000 0.996 59 E CA 1.106 57.551 56.400 0.075 0.000 0.840 59 E CB 0.115 29.849 29.700 0.058 0.000 0.772 59 E HN 0.296 nan 8.360 nan 0.000 0.491 60 K N -0.423 120.028 120.400 0.084 0.000 2.116 60 K HA 0.009 4.330 4.320 0.000 0.000 0.203 60 K C 2.082 178.759 176.600 0.127 0.000 1.052 60 K CA 0.862 57.202 56.287 0.088 0.000 0.952 60 K CB -0.014 32.523 32.500 0.062 0.000 0.729 60 K HN 0.165 nan 8.250 nan 0.000 0.446 61 L N 0.954 122.253 121.223 0.127 0.000 2.072 61 L HA -0.146 4.194 4.340 0.000 0.000 0.205 61 L C 2.609 179.605 176.870 0.210 0.000 1.079 61 L CA 1.154 56.103 54.840 0.182 0.000 0.752 61 L CB -0.298 41.845 42.059 0.140 0.000 0.906 61 L HN 0.262 nan 8.230 nan 0.000 0.436 62 E N 0.723 121.006 120.200 0.138 0.000 2.038 62 E HA -0.280 4.070 4.350 0.000 0.000 0.195 62 E C 2.146 178.802 176.600 0.093 0.000 1.000 62 E CA 1.598 58.059 56.400 0.101 0.000 0.803 62 E CB 0.095 29.841 29.700 0.076 0.000 0.750 62 E HN 0.351 nan 8.360 nan 0.000 0.448 63 K N -0.271 120.191 120.400 0.102 0.000 2.063 63 K HA -0.187 4.133 4.320 0.000 0.000 0.208 63 K C 2.120 178.785 176.600 0.109 0.000 1.048 63 K CA 1.486 57.825 56.287 0.088 0.000 0.928 63 K CB -0.394 32.160 32.500 0.090 0.000 0.713 63 K HN 0.192 nan 8.250 nan 0.000 0.442 64 F N 2.249 122.213 119.950 0.024 0.000 2.134 64 F HA -0.154 4.373 4.527 0.000 0.000 0.299 64 F C 2.079 177.892 175.800 0.021 0.000 1.097 64 F CA 1.401 59.415 58.000 0.022 0.000 1.264 64 F CB -0.063 38.952 39.000 0.026 0.000 1.001 64 F HN -0.152 nan 8.300 nan 0.000 0.479 65 R N 0.338 120.804 120.500 -0.056 0.000 2.096 65 R HA -0.105 4.235 4.340 0.000 0.000 0.235 65 R C 2.013 178.222 176.300 -0.151 0.000 1.127 65 R CA 1.567 57.578 56.100 -0.148 0.000 0.968 65 R CB -0.313 29.999 30.300 0.020 0.000 0.861 65 R HN 0.298 nan 8.270 nan 0.000 0.440 66 K N -0.694 119.658 120.400 -0.080 0.000 2.486 66 K HA 0.059 4.379 4.320 0.000 0.000 0.194 66 K C 0.935 177.483 176.600 -0.086 0.000 1.033 66 K CA 0.647 56.897 56.287 -0.062 0.000 1.004 66 K CB 0.577 33.066 32.500 -0.019 0.000 0.798 66 K HN 0.406 nan 8.250 nan 0.000 0.495 67 G N 1.672 110.388 108.800 -0.140 0.000 2.175 67 G HA2 -0.278 3.682 3.960 0.000 0.000 0.244 67 G HA3 -0.278 3.682 3.960 0.000 0.000 0.244 67 G C 0.443 175.312 174.900 -0.052 0.000 0.982 67 G CA 0.214 45.236 45.100 -0.130 0.000 0.641 67 G HN 0.423 nan 8.290 nan 0.000 0.527 68 E N 0.235 120.424 120.200 -0.017 0.000 2.516 68 E HA 0.426 4.776 4.350 0.000 0.000 0.199 68 E C 0.986 177.615 176.600 0.048 0.000 1.069 68 E CA 0.733 57.144 56.400 0.017 0.000 0.876 68 E CB 0.103 29.818 29.700 0.026 0.000 0.843 68 E HN 1.281 nan 8.360 nan 0.000 0.530 69 A N 0.201 123.068 122.820 0.078 0.000 2.550 69 A HA 0.217 4.537 4.320 0.000 0.000 0.295 69 A C -0.960 176.786 177.584 0.271 0.000 1.001 69 A CA -0.909 51.207 52.037 0.132 0.000 0.660 69 A CB 0.965 20.038 19.000 0.123 0.000 1.308 69 A HN -0.099 nan 8.150 nan 0.000 0.426 70 Q N -0.282 119.663 119.800 0.241 0.000 2.247 70 Q HA 0.692 5.032 4.340 0.000 0.000 0.184 70 Q C -0.611 175.508 176.000 0.197 0.000 1.067 70 Q CA -0.175 55.819 55.803 0.319 0.000 1.115 70 Q CB 1.374 30.206 28.738 0.156 0.000 1.147 70 Q HN 0.896 nan 8.270 nan 0.000 0.599 71 I N 0.236 120.758 120.570 -0.081 0.000 2.753 71 I HA 0.044 4.214 4.170 0.000 0.000 0.291 71 I C -1.518 174.445 176.117 -0.255 0.000 1.425 71 I CA -0.376 60.752 61.300 -0.287 0.000 1.039 71 I CB 2.178 39.737 38.000 -0.733 0.000 1.349 71 I HN 0.453 nan 8.210 nan 0.000 0.430 72 D N 7.321 127.631 120.400 -0.150 0.000 2.483 72 D HA 0.071 4.711 4.640 0.000 0.000 0.220 72 D C 1.045 177.265 176.300 -0.133 0.000 1.173 72 D CA -0.095 53.840 54.000 -0.108 0.000 0.964 72 D CB 0.765 41.529 40.800 -0.059 0.000 1.046 72 D HN 0.560 nan 8.370 nan 0.000 0.517 73 I N 4.164 124.628 120.570 -0.176 0.000 2.315 73 I HA -0.234 3.936 4.170 0.000 0.000 0.251 73 I C 2.251 178.318 176.117 -0.082 0.000 1.125 73 I CA 1.412 62.614 61.300 -0.163 0.000 1.392 73 I CB -0.118 37.785 38.000 -0.161 0.000 1.065 73 I HN 0.345 nan 8.210 nan 0.000 0.424 74 R N 0.097 120.561 120.500 -0.060 0.000 2.073 74 R HA -0.094 4.246 4.340 0.000 0.000 0.229 74 R C 2.290 178.574 176.300 -0.028 0.000 1.120 74 R CA 1.344 57.423 56.100 -0.035 0.000 0.967 74 R CB -0.386 29.897 30.300 -0.029 0.000 0.862 74 R HN 0.424 nan 8.270 nan 0.000 0.436 75 A N 0.310 123.111 122.820 -0.033 0.000 1.858 75 A HA -0.119 4.201 4.320 0.000 0.000 0.216 75 A C 2.252 179.831 177.584 -0.009 0.000 1.190 75 A CA 1.760 53.783 52.037 -0.022 0.000 0.617 75 A CB -0.747 18.239 19.000 -0.024 0.000 0.827 75 A HN 0.216 nan 8.150 nan 0.000 0.443 76 V N 0.320 120.222 119.914 -0.018 0.000 2.295 76 V HA -0.256 3.865 4.120 0.000 0.000 0.246 76 V C 2.536 178.644 176.094 0.024 0.000 1.049 76 V CA 1.936 64.239 62.300 0.003 0.000 1.024 76 V CB -0.827 30.981 31.823 -0.026 0.000 0.648 76 V HN 0.552 nan 8.190 nan 0.000 0.447 77 L N -0.752 120.475 121.223 0.006 0.000 2.201 77 L HA -0.129 4.211 4.340 0.000 0.000 0.212 77 L C 2.753 179.646 176.870 0.037 0.000 1.105 77 L CA 1.356 56.210 54.840 0.024 0.000 0.775 77 L CB -0.561 41.505 42.059 0.011 0.000 0.913 77 L HN 0.278 nan 8.230 nan 0.000 0.440 78 R N -0.049 120.467 120.500 0.026 0.000 2.073 78 R HA -0.125 4.215 4.340 0.000 0.000 0.229 78 R C 1.903 178.233 176.300 0.051 0.000 1.120 78 R CA 1.364 57.482 56.100 0.030 0.000 0.967 78 R CB -0.157 30.143 30.300 0.000 0.000 0.862 78 R HN 0.332 nan 8.270 nan 0.000 0.436 79 D N 0.796 121.226 120.400 0.049 0.000 2.097 79 D HA -0.161 4.479 4.640 0.000 0.000 0.195 79 D C 1.854 178.249 176.300 0.158 0.000 0.989 79 D CA 0.862 54.910 54.000 0.080 0.000 0.827 79 D CB -0.251 40.627 40.800 0.129 0.000 0.966 79 D HN 0.054 nan 8.370 nan 0.000 0.456 80 L N 0.767 122.075 121.223 0.142 0.000 2.017 80 L HA -0.150 4.190 4.340 0.000 0.000 0.208 80 L C 2.310 179.244 176.870 0.107 0.000 1.073 80 L CA 1.773 56.696 54.840 0.138 0.000 0.745 80 L CB -0.938 41.178 42.059 0.096 0.000 0.894 80 L HN -0.069 nan 8.230 nan 0.000 0.432 81 S N -1.303 114.452 115.700 0.092 0.000 2.370 81 S HA -0.269 4.201 4.470 0.000 0.000 0.226 81 S C 2.055 176.714 174.600 0.097 0.000 1.033 81 S CA 1.602 59.848 58.200 0.077 0.000 1.011 81 S CB -0.743 62.506 63.200 0.081 0.000 0.852 81 S HN 0.551 nan 8.310 nan 0.000 0.457 82 F N 1.526 121.459 119.950 -0.028 0.000 2.075 82 F HA -0.045 4.482 4.527 0.000 0.000 0.297 82 F C 2.136 177.925 175.800 -0.017 0.000 1.113 82 F CA 2.304 60.277 58.000 -0.046 0.000 1.218 82 F CB -0.762 38.135 39.000 -0.172 0.000 0.984 82 F HN 0.369 nan 8.300 nan 0.000 0.472 83 H N -0.980 118.179 119.070 0.147 0.000 2.428 83 H HA -0.090 4.466 4.556 0.000 0.000 0.296 83 H C 1.942 177.223 175.328 -0.078 0.000 1.062 83 H CA 1.091 57.165 56.048 0.043 0.000 1.350 83 H CB -0.100 29.795 29.762 0.222 0.000 1.403 83 H HN 0.311 nan 8.280 nan 0.000 0.533 84 L N 1.025 122.254 121.223 0.010 0.000 2.027 84 L HA -0.138 4.202 4.340 0.000 0.000 0.206 84 L C 1.384 178.164 176.870 -0.150 0.000 1.074 84 L CA 1.767 56.531 54.840 -0.127 0.000 0.745 84 L CB -0.495 41.482 42.059 -0.135 0.000 0.898 84 L HN 0.138 nan 8.230 nan 0.000 0.433 85 N N -0.413 118.188 118.700 -0.166 0.000 2.120 85 N HA -0.113 4.627 4.740 0.000 0.000 0.188 85 N C 1.807 177.095 175.510 -0.370 0.000 1.024 85 N CA 1.285 54.198 53.050 -0.228 0.000 0.852 85 N CB -0.610 37.820 38.487 -0.095 0.000 1.003 85 N HN 0.502 nan 8.380 nan 0.000 0.424 86 G N -0.084 108.391 108.800 -0.542 0.000 2.442 86 G HA2 -0.341 3.619 3.960 0.000 0.000 0.219 86 G HA3 -0.341 3.619 3.960 0.000 0.000 0.219 86 G C 1.412 176.098 174.900 -0.356 0.000 1.141 86 G CA 1.312 45.748 45.100 -1.105 0.000 0.763 86 G HN 0.409 nan 8.290 nan 0.000 0.554 87 H N 0.650 119.608 119.070 -0.187 0.000 2.333 87 H HA 0.163 4.719 4.556 0.000 0.000 0.302 87 H C 2.470 177.779 175.328 -0.032 0.000 1.075 87 H CA 1.126 57.194 56.048 0.032 0.000 1.348 87 H CB -0.292 29.495 29.762 0.043 0.000 1.393 87 H HN 0.317 nan 8.280 nan 0.000 0.509 88 I N 0.006 120.400 120.570 -0.293 0.000 2.252 88 I HA -0.235 3.935 4.170 0.000 0.000 0.245 88 I C 2.209 178.107 176.117 -0.366 0.000 1.102 88 I CA 0.990 62.078 61.300 -0.354 0.000 1.385 88 I CB -0.184 37.638 38.000 -0.295 0.000 1.064 88 I HN 0.241 nan 8.210 nan 0.000 0.414 89 L N -0.498 120.425 121.223 -0.500 0.000 2.109 89 L HA -0.198 4.142 4.340 0.000 0.000 0.207 89 L C 2.505 178.988 176.870 -0.645 0.000 1.086 89 L CA 1.300 55.669 54.840 -0.785 0.000 0.760 89 L CB -0.775 40.357 42.059 -1.545 0.000 0.910 89 L HN 0.276 nan 8.230 nan 0.000 0.437 90 H N -0.987 117.775 119.070 -0.513 0.000 2.395 90 H HA -0.070 4.486 4.556 0.000 0.000 0.299 90 H C 2.556 177.525 175.328 -0.598 0.000 1.070 90 H CA 1.406 57.082 56.048 -0.620 0.000 1.356 90 H CB 0.129 29.294 29.762 -0.996 0.000 1.401 90 H HN 0.146 nan 8.280 nan 0.000 0.524 91 S N -0.102 115.501 115.700 -0.162 0.000 2.370 91 S HA -0.139 4.331 4.470 0.000 0.000 0.226 91 S C 2.139 176.750 174.600 0.018 0.000 1.033 91 S CA 1.334 59.582 58.200 0.080 0.000 1.011 91 S CB -0.169 63.020 63.200 -0.018 0.000 0.852 91 S HN 0.321 nan 8.310 nan 0.000 0.457 92 I N 0.117 120.633 120.570 -0.091 0.000 2.406 92 I HA -0.098 4.072 4.170 0.000 0.000 0.249 92 I C 2.066 178.188 176.117 0.008 0.000 1.122 92 I CA 0.733 62.010 61.300 -0.038 0.000 1.431 92 I CB -0.307 37.645 38.000 -0.079 0.000 1.087 92 I HN 0.183 nan 8.210 nan 0.000 0.424 93 F N 1.333 121.115 119.950 -0.279 0.000 2.091 93 F HA -0.260 4.268 4.527 0.000 0.000 0.299 93 F C 2.041 177.795 175.800 -0.077 0.000 1.103 93 F CA 1.493 59.342 58.000 -0.251 0.000 1.228 93 F CB -0.650 38.016 39.000 -0.557 0.000 0.984 93 F HN 0.046 nan 8.300 nan 0.000 0.477 94 W N 1.403 122.761 121.300 0.098 0.000 2.352 94 W HA -0.166 4.494 4.660 0.000 0.000 0.322 94 W C -0.073 176.447 176.519 0.001 0.000 1.208 94 W CA 0.858 58.202 57.345 -0.000 0.000 1.286 94 W CB -2.259 27.223 29.460 0.036 0.000 1.167 94 W HN 0.009 nan 8.180 nan 0.000 0.469 95 P HA -0.121 nan 4.420 nan 0.000 0.225 95 P C -0.211 177.132 177.300 0.072 0.000 1.148 95 P CA 1.205 64.387 63.100 0.137 0.000 0.779 95 P CB -0.287 31.474 31.700 0.101 0.000 0.780 99 P HA 0.260 nan 4.420 nan 0.000 0.264 99 P C -2.447 174.790 177.300 -0.105 0.000 1.183 99 P CA -0.081 62.902 63.100 -0.195 0.000 0.763 99 P CB -0.252 31.379 31.700 -0.114 0.000 0.807 100 P HA -0.123 nan 4.420 nan 0.000 0.261 100 P C 1.106 178.401 177.300 -0.009 0.000 1.158 100 P CA 2.081 65.172 63.100 -0.015 0.000 0.758 100 P CB -0.012 31.771 31.700 0.140 0.000 0.763 101 G N 2.748 111.536 108.800 -0.019 0.000 3.211 101 G HA2 -0.271 3.689 3.960 0.000 0.000 0.206 101 G HA3 -0.271 3.689 3.960 0.000 0.000 0.206 101 G C 1.334 176.225 174.900 -0.015 0.000 1.418 101 G CA 0.325 45.422 45.100 -0.006 0.000 0.958 101 G HN 0.550 nan 8.290 nan 0.000 0.567 102 K N 2.573 122.959 120.400 -0.023 0.000 2.062 102 K HA 0.168 4.489 4.320 0.000 0.000 0.205 102 K C 1.455 178.033 176.600 -0.035 0.000 1.051 102 K CA 1.695 57.970 56.287 -0.020 0.000 0.941 102 K CB -0.842 31.647 32.500 -0.018 0.000 0.719 102 K HN 0.758 nan 8.250 nan 0.000 0.440 103 G N -0.665 108.087 108.800 -0.079 0.000 2.389 103 G HA2 0.524 4.484 3.960 0.000 0.000 0.328 103 G HA3 0.524 4.484 3.960 0.000 0.000 0.328 103 G C -0.295 174.531 174.900 -0.124 0.000 1.133 103 G CA 0.116 45.136 45.100 -0.134 0.000 0.891 103 G HN 0.496 nan 8.290 nan 0.000 0.485 104 G N -0.662 108.077 108.800 -0.102 0.000 2.409 104 G HA2 0.558 4.518 3.960 0.000 0.000 0.421 104 G HA3 0.558 4.518 3.960 0.000 0.000 0.421 104 G C 0.648 175.625 174.900 0.128 0.000 1.259 104 G CA 0.503 45.584 45.100 -0.032 0.000 1.011 104 G HN 2.765 nan 8.290 nan 0.000 0.497 105 G N -0.734 108.126 108.800 0.099 0.000 2.601 105 G HA2 0.059 4.019 3.960 0.000 0.000 0.252 105 G HA3 0.059 4.019 3.960 0.000 0.000 0.252 105 G C 0.078 174.960 174.900 -0.029 0.000 1.294 105 G CA 0.969 46.095 45.100 0.044 0.000 0.912 105 G HN 1.247 nan 8.290 nan 0.000 0.574 106 K N 1.310 121.512 120.400 -0.330 0.000 2.185 106 K HA 0.593 4.913 4.320 0.000 0.000 0.240 106 K C -2.162 173.687 176.600 -1.251 0.000 0.983 106 K CA -1.360 54.358 56.287 -0.947 0.000 0.873 106 K CB 2.095 34.111 32.500 -0.808 0.000 1.118 106 K HN 0.477 nan 8.250 nan 0.000 0.441 107 P HA 0.207 nan 4.420 nan 0.000 0.276 107 P C -0.613 176.246 177.300 -0.734 0.000 1.244 107 P CA -0.278 61.932 63.100 -1.482 0.000 0.801 107 P CB 1.351 31.920 31.700 -1.884 0.000 1.006 108 G N -1.060 107.490 108.800 -0.416 0.000 3.086 108 G HA2 0.608 4.568 3.960 0.000 0.000 0.282 108 G HA3 0.608 4.568 3.960 0.000 0.000 0.282 108 G C 0.083 174.883 174.900 -0.167 0.000 1.343 108 G CA -0.275 44.669 45.100 -0.260 0.000 0.895 108 G HN 0.744 nan 8.290 nan 0.000 0.557 109 G N -0.130 108.601 108.800 -0.115 0.000 2.582 109 G HA2 -0.295 3.665 3.960 0.000 0.000 0.300 109 G HA3 -0.295 3.665 3.960 0.000 0.000 0.300 109 G C 1.262 176.120 174.900 -0.069 0.000 1.300 109 G CA 0.831 45.887 45.100 -0.074 0.000 0.959 109 G HN 0.722 nan 8.290 nan 0.000 0.548 110 K N -0.867 119.510 120.400 -0.039 0.000 2.044 110 K HA -0.137 4.183 4.320 0.000 0.000 0.210 110 K C 2.610 179.202 176.600 -0.012 0.000 1.049 110 K CA 1.829 58.103 56.287 -0.020 0.000 0.927 110 K CB -0.511 31.986 32.500 -0.005 0.000 0.713 110 K HN 0.456 nan 8.250 nan 0.000 0.443 111 I N 1.290 121.854 120.570 -0.012 0.000 2.208 111 I HA -0.248 3.922 4.170 0.000 0.000 0.245 111 I C 2.078 178.131 176.117 -0.107 0.000 1.097 111 I CA 1.506 62.803 61.300 -0.004 0.000 1.363 111 I CB -0.495 37.538 38.000 0.055 0.000 1.051 111 I HN 0.135 nan 8.210 nan 0.000 0.413 112 A N -0.146 122.556 122.820 -0.196 0.000 1.933 112 A HA -0.202 4.118 4.320 0.000 0.000 0.218 112 A C 1.999 179.500 177.584 -0.140 0.000 1.175 112 A CA 1.942 53.818 52.037 -0.268 0.000 0.628 112 A CB -0.860 17.957 19.000 -0.306 0.000 0.814 112 A HN 0.500 nan 8.150 nan 0.000 0.444 113 D N 0.400 120.746 120.400 -0.091 0.000 2.088 113 D HA -0.156 4.484 4.640 0.000 0.000 0.191 113 D C 2.021 178.299 176.300 -0.037 0.000 0.992 113 D CA 1.328 55.291 54.000 -0.062 0.000 0.831 113 D CB -0.564 40.206 40.800 -0.049 0.000 0.973 113 D HN 0.408 nan 8.370 nan 0.000 0.447 114 L N 0.668 121.904 121.223 0.021 0.000 2.079 114 L HA -0.151 4.189 4.340 0.000 0.000 0.210 114 L C 2.674 179.685 176.870 0.234 0.000 1.081 114 L CA 0.692 55.597 54.840 0.108 0.000 0.752 114 L CB -0.381 41.862 42.059 0.307 0.000 0.896 114 L HN 0.053 nan 8.230 nan 0.000 0.433 115 I N 0.095 120.794 120.570 0.216 0.000 2.208 115 I HA -0.317 3.853 4.170 0.000 0.000 0.245 115 I C 2.248 178.594 176.117 0.382 0.000 1.097 115 I CA 1.216 62.737 61.300 0.369 0.000 1.363 115 I CB -0.389 37.554 38.000 -0.095 0.000 1.051 115 I HN 0.399 nan 8.210 nan 0.000 0.413 116 N N 0.961 119.743 118.700 0.136 0.000 2.142 116 N HA -0.212 4.528 4.740 0.000 0.000 0.186 116 N C 1.756 177.282 175.510 0.027 0.000 1.023 116 N CA 1.161 54.264 53.050 0.089 0.000 0.852 116 N CB -0.360 38.131 38.487 0.007 0.000 0.998 116 N HN 0.392 nan 8.380 nan 0.000 0.424 117 K N 0.214 120.554 120.400 -0.099 0.000 2.009 117 K HA -0.104 4.216 4.320 0.000 0.000 0.210 117 K C 1.605 178.000 176.600 -0.343 0.000 1.049 117 K CA 1.342 57.442 56.287 -0.311 0.000 0.929 117 K CB -0.144 31.991 32.500 -0.608 0.000 0.714 117 K HN -0.015 nan 8.250 nan 0.000 0.440 118 F N -0.539 119.367 119.950 -0.074 0.000 2.335 118 F HA 0.054 4.581 4.527 0.000 0.000 0.296 118 F C 1.510 177.028 175.800 -0.470 0.000 1.091 118 F CA 0.710 58.513 58.000 -0.329 0.000 1.399 118 F CB -0.056 38.626 39.000 -0.530 0.000 1.067 118 F HN -0.020 nan 8.300 nan 0.000 0.520 119 F N -1.217 118.898 119.950 0.275 0.000 2.678 119 F HA 0.446 4.973 4.527 0.000 0.000 0.305 119 F C 1.939 177.821 175.800 0.137 0.000 1.090 119 F CA 0.384 58.521 58.000 0.230 0.000 1.272 119 F CB -0.033 39.164 39.000 0.327 0.000 1.060 119 F HN 0.069 nan 8.300 nan 0.000 0.576 120 G N 0.619 109.545 108.800 0.210 0.000 2.498 120 G HA2 -0.275 3.685 3.960 0.000 0.000 0.229 120 G HA3 -0.275 3.685 3.960 0.000 0.000 0.229 120 G C 0.365 175.338 174.900 0.121 0.000 1.156 120 G CA 0.312 45.486 45.100 0.124 0.000 0.680 120 G HN 0.814 nan 8.290 nan 0.000 0.512 121 S N -1.559 114.248 115.700 0.179 0.000 2.587 121 S HA 0.605 5.075 4.470 0.000 0.000 0.269 121 S C 0.213 174.922 174.600 0.181 0.000 1.154 121 S CA 0.389 58.671 58.200 0.137 0.000 0.824 121 S CB 0.980 64.229 63.200 0.081 0.000 1.118 121 S HN 1.319 nan 8.310 nan 0.000 0.462 122 F N 1.951 121.882 119.950 -0.032 0.000 2.234 122 F HA 0.102 4.629 4.527 0.000 0.000 0.299 122 F C 1.837 177.615 175.800 -0.036 0.000 1.087 122 F CA 1.941 59.889 58.000 -0.087 0.000 1.340 122 F CB -0.597 38.268 39.000 -0.226 0.000 1.031 122 F HN 0.754 nan 8.300 nan 0.000 0.500 123 E N 0.580 120.684 120.200 -0.161 0.000 2.017 123 E HA -0.229 4.121 4.350 0.000 0.000 0.193 123 E C 2.090 178.561 176.600 -0.216 0.000 0.997 123 E CA 1.679 57.921 56.400 -0.264 0.000 0.804 123 E CB -0.506 29.131 29.700 -0.105 0.000 0.757 123 E HN 0.187 nan 8.360 nan 0.000 0.448 124 K N 0.539 120.908 120.400 -0.052 0.000 2.063 124 K HA -0.168 4.152 4.320 0.000 0.000 0.208 124 K C 1.904 178.503 176.600 -0.001 0.000 1.048 124 K CA 1.292 57.590 56.287 0.017 0.000 0.928 124 K CB -0.754 31.821 32.500 0.125 0.000 0.713 124 K HN 0.194 nan 8.250 nan 0.000 0.442 125 F N 1.479 121.333 119.950 -0.161 0.000 2.120 125 F HA -0.204 4.323 4.527 0.000 0.000 0.300 125 F C 2.039 177.647 175.800 -0.320 0.000 1.095 125 F CA 2.235 60.007 58.000 -0.380 0.000 1.249 125 F CB -0.315 38.374 39.000 -0.519 0.000 0.995 125 F HN 0.107 nan 8.300 nan 0.000 0.480 126 K N 0.433 120.490 120.400 -0.571 0.000 2.097 126 K HA -0.258 4.062 4.320 0.000 0.000 0.206 126 K C 2.261 178.692 176.600 -0.282 0.000 1.049 126 K CA 1.731 57.591 56.287 -0.711 0.000 0.933 126 K CB -0.413 31.452 32.500 -1.059 0.000 0.717 126 K HN 0.572 nan 8.250 nan 0.000 0.442 127 E N 0.719 120.789 120.200 -0.217 0.000 2.051 127 E HA -0.257 4.093 4.350 0.000 0.000 0.192 127 E C 1.963 178.532 176.600 -0.051 0.000 0.991 127 E CA 1.412 57.759 56.400 -0.087 0.000 0.799 127 E CB -0.041 29.622 29.700 -0.062 0.000 0.748 127 E HN 0.403 nan 8.360 nan 0.000 0.449 128 E N -0.538 119.618 120.200 -0.074 0.000 2.051 128 E HA -0.202 4.148 4.350 0.000 0.000 0.192 128 E C 1.935 178.494 176.600 -0.068 0.000 0.991 128 E CA 1.122 57.500 56.400 -0.037 0.000 0.799 128 E CB -0.247 29.480 29.700 0.045 0.000 0.748 128 E HN 0.337 nan 8.360 nan 0.000 0.449 129 F N 0.852 120.605 119.950 -0.329 0.000 2.134 129 F HA -0.172 4.356 4.527 0.000 0.000 0.299 129 F C 2.450 178.224 175.800 -0.043 0.000 1.097 129 F CA 1.573 59.432 58.000 -0.236 0.000 1.264 129 F CB -0.164 38.599 39.000 -0.396 0.000 1.001 129 F HN -0.017 nan 8.300 nan 0.000 0.479 130 S N -0.083 115.768 115.700 0.252 0.000 2.348 130 S HA -0.207 4.263 4.470 0.000 0.000 0.221 130 S C 1.881 176.471 174.600 -0.017 0.000 1.033 130 S CA 1.156 59.469 58.200 0.189 0.000 1.010 130 S CB -0.395 62.981 63.200 0.293 0.000 0.891 130 S HN 0.386 nan 8.310 nan 0.000 0.442 131 Q N 1.050 120.836 119.800 -0.024 0.000 2.135 131 Q HA -0.039 4.301 4.340 0.000 0.000 0.204 131 Q C 2.406 178.344 176.000 -0.105 0.000 0.981 131 Q CA 1.481 57.251 55.803 -0.055 0.000 0.856 131 Q CB -0.776 27.940 28.738 -0.036 0.000 0.902 131 Q HN 0.576 nan 8.270 nan 0.000 0.425 132 A N 0.752 123.478 122.820 -0.155 0.000 1.898 132 A HA -0.052 4.268 4.320 0.000 0.000 0.216 132 A C 2.301 179.733 177.584 -0.253 0.000 1.181 132 A CA 1.899 53.810 52.037 -0.209 0.000 0.620 132 A CB -0.617 18.213 19.000 -0.284 0.000 0.819 132 A HN 0.365 nan 8.150 nan 0.000 0.442 133 A N -0.229 122.394 122.820 -0.329 0.000 1.929 133 A HA -0.081 4.239 4.320 0.000 0.000 0.216 133 A C 2.067 179.519 177.584 -0.220 0.000 1.176 133 A CA 1.600 53.444 52.037 -0.320 0.000 0.628 133 A CB -0.344 18.406 19.000 -0.416 0.000 0.816 133 A HN 0.530 nan 8.150 nan 0.000 0.444 134 K N -0.134 120.160 120.400 -0.176 0.000 2.217 134 K HA 0.010 4.330 4.320 0.000 0.000 0.202 134 K C 0.511 177.042 176.600 -0.114 0.000 1.051 134 K CA 0.911 57.114 56.287 -0.140 0.000 0.952 134 K CB -0.022 32.417 32.500 -0.103 0.000 0.736 134 K HN 0.324 nan 8.250 nan 0.000 0.453 135 N N 0.941 119.574 118.700 -0.112 0.000 2.251 135 N HA 0.037 4.777 4.740 0.000 0.000 0.217 135 N C -0.667 174.781 175.510 -0.104 0.000 1.124 135 N CA 0.092 53.085 53.050 -0.094 0.000 0.843 135 N CB 0.757 39.197 38.487 -0.077 0.000 1.024 135 N HN -0.121 nan 8.380 nan 0.000 0.501 136 V N 1.789 121.628 119.914 -0.126 0.000 2.485 136 V HA -0.042 4.079 4.120 0.000 0.000 0.287 136 V C 0.890 176.907 176.094 -0.129 0.000 1.022 136 V CA -0.098 62.123 62.300 -0.133 0.000 1.067 136 V CB 0.467 32.198 31.823 -0.154 0.000 0.967 136 V HN 0.199 nan 8.190 nan 0.000 0.479 137 E N 4.860 124.987 120.200 -0.121 0.000 2.129 137 E HA 0.470 4.820 4.350 0.000 0.000 0.283 137 E C 0.786 177.290 176.600 -0.160 0.000 1.080 137 E CA 0.729 57.057 56.400 -0.120 0.000 0.867 137 E CB 0.169 29.810 29.700 -0.099 0.000 1.056 137 E HN 0.951 nan 8.360 nan 0.000 0.404 138 G N 2.407 111.103 108.800 -0.174 0.000 2.481 138 G HA2 -0.256 3.704 3.960 0.000 0.000 0.230 138 G HA3 -0.256 3.704 3.960 0.000 0.000 0.230 138 G C -0.224 174.469 174.900 -0.344 0.000 1.210 138 G CA -0.332 44.621 45.100 -0.244 0.000 0.936 138 G HN 1.073 nan 8.290 nan 0.000 0.583 139 V N -0.989 118.589 119.914 -0.559 0.000 2.713 139 V HA 1.016 5.136 4.120 0.000 0.000 0.307 139 V C 0.899 176.519 176.094 -0.790 0.000 1.052 139 V CA 0.897 62.654 62.300 -0.905 0.000 0.967 139 V CB 0.850 31.590 31.823 -1.806 0.000 1.019 139 V HN 2.800 nan 8.190 nan 0.000 0.459 140 G N 1.723 110.153 108.800 -0.616 0.000 2.392 140 G HA2 0.482 4.442 3.960 0.000 0.000 0.260 140 G HA3 0.482 4.442 3.960 0.000 0.000 0.260 140 G C -2.365 172.482 174.900 -0.087 0.000 1.226 140 G CA -0.479 44.542 45.100 -0.132 0.000 0.913 140 G HN 0.866 nan 8.290 nan 0.000 0.483 141 W N -0.632 120.632 121.300 -0.060 0.000 3.075 141 W HA 0.771 5.431 4.660 0.000 0.000 0.334 141 W C -0.158 176.222 176.519 -0.231 0.000 1.243 141 W CA -0.375 56.893 57.345 -0.129 0.000 1.170 141 W CB 2.131 31.532 29.460 -0.098 0.000 1.452 141 W HN 0.994 nan 8.180 nan 0.000 0.572 142 A N 2.733 125.511 122.820 -0.069 0.000 2.304 142 A HA 0.885 5.206 4.320 0.000 0.000 0.314 142 A C -0.958 176.491 177.584 -0.225 0.000 1.187 142 A CA -0.725 51.064 52.037 -0.414 0.000 0.810 142 A CB 0.272 18.709 19.000 -0.939 0.000 1.183 142 A HN 0.702 nan 8.150 nan 0.000 0.487 143 I N 0.280 120.821 120.570 -0.047 0.000 2.730 143 I HA 0.805 4.975 4.170 0.000 0.000 0.298 143 I C -1.254 175.108 176.117 0.408 0.000 1.089 143 I CA -1.237 60.216 61.300 0.254 0.000 1.041 143 I CB 2.017 40.104 38.000 0.145 0.000 1.235 143 I HN 0.489 nan 8.210 nan 0.000 0.423 144 L N 6.933 128.494 121.223 0.563 0.000 2.296 144 L HA 0.803 5.143 4.340 0.000 0.000 0.286 144 L C -0.554 176.528 176.870 0.353 0.000 1.023 144 L CA -0.330 54.832 54.840 0.536 0.000 0.812 144 L CB 1.578 44.013 42.059 0.626 0.000 1.223 144 L HN 0.664 nan 8.230 nan 0.000 0.421 145 V N 2.550 122.642 119.914 0.296 0.000 3.074 145 V HA 0.575 4.695 4.120 0.000 0.000 0.314 145 V C -1.377 174.851 176.094 0.224 0.000 1.117 145 V CA -0.899 61.535 62.300 0.223 0.000 1.014 145 V CB 1.589 33.503 31.823 0.151 0.000 1.057 145 V HN 0.785 nan 8.190 nan 0.000 0.438 146 Y N 1.694 122.047 120.300 0.088 0.000 2.385 146 Y HA 0.595 5.145 4.550 0.000 0.000 0.341 146 Y C 0.124 176.039 175.900 0.026 0.000 0.965 146 Y CA -0.536 57.597 58.100 0.055 0.000 1.180 146 Y CB 1.215 39.713 38.460 0.063 0.000 1.139 146 Y HN 0.917 nan 8.280 nan 0.000 0.502 147 E N 9.396 129.279 120.200 -0.528 0.000 2.044 147 E HA 0.179 4.529 4.350 0.000 0.000 0.282 147 E C -2.096 174.072 176.600 -0.720 0.000 1.031 147 E CA -2.414 53.721 56.400 -0.441 0.000 0.824 147 E CB 1.381 30.917 29.700 -0.274 0.000 1.076 147 E HN 0.528 nan 8.360 nan 0.000 0.395 148 P HA -0.124 nan 4.420 nan 0.000 0.226 148 P C 1.367 178.581 177.300 -0.144 0.000 1.153 148 P CA 0.254 63.169 63.100 -0.308 0.000 0.777 148 P CB 0.474 32.179 31.700 0.008 0.000 0.794 149 L N 0.492 121.635 121.223 -0.132 0.000 2.027 149 L HA -0.010 4.330 4.340 0.000 0.000 0.206 149 L C 1.742 178.572 176.870 -0.067 0.000 1.074 149 L CA 2.054 56.851 54.840 -0.071 0.000 0.745 149 L CB -0.924 41.100 42.059 -0.057 0.000 0.898 149 L HN -0.194 nan 8.230 nan 0.000 0.433 150 E N 0.022 120.159 120.200 -0.105 0.000 2.624 150 E HA 0.117 4.467 4.350 0.000 0.000 0.210 150 E C -0.583 175.967 176.600 -0.082 0.000 0.997 150 E CA -0.056 56.302 56.400 -0.070 0.000 0.999 150 E CB 0.154 29.818 29.700 -0.060 0.000 1.040 150 E HN 0.455 nan 8.360 nan 0.000 0.469 151 E N 1.454 121.554 120.200 -0.167 0.000 2.369 151 E HA -0.256 4.094 4.350 0.000 0.000 0.165 151 E C -0.080 176.454 176.600 -0.110 0.000 1.622 151 E CA 0.514 56.817 56.400 -0.161 0.000 0.660 151 E CB -1.483 28.286 29.700 0.114 0.000 1.085 151 E HN 0.393 nan 8.360 nan 0.000 0.346 152 Q N 0.034 119.600 119.800 -0.390 0.000 2.482 152 Q HA 0.624 4.965 4.340 0.000 0.000 0.286 152 Q C -1.008 174.608 176.000 -0.639 0.000 1.007 152 Q CA -1.117 54.261 55.803 -0.710 0.000 0.801 152 Q CB 1.250 29.488 28.738 -0.833 0.000 1.455 152 Q HN 0.211 nan 8.270 nan 0.000 0.398 153 L N 1.889 122.609 121.223 -0.839 0.000 2.397 153 L HA 0.519 4.859 4.340 0.000 0.000 0.271 153 L C -0.506 176.281 176.870 -0.138 0.000 1.148 153 L CA -0.405 54.331 54.840 -0.174 0.000 0.825 153 L CB 0.530 42.729 42.059 0.233 0.000 1.117 153 L HN 0.531 nan 8.230 nan 0.000 0.456 154 L N 3.971 125.270 121.223 0.127 0.000 2.472 154 L HA 0.523 4.863 4.340 0.000 0.000 0.260 154 L C -0.758 176.300 176.870 0.313 0.000 0.963 154 L CA -0.491 54.450 54.840 0.168 0.000 0.829 154 L CB 2.773 44.850 42.059 0.030 0.000 1.348 154 L HN 0.475 nan 8.230 nan 0.000 0.408 155 I N 3.309 124.088 120.570 0.349 0.000 2.392 155 I HA 0.504 4.674 4.170 0.000 0.000 0.295 155 I C -0.673 175.521 176.117 0.129 0.000 0.985 155 I CA -0.438 61.039 61.300 0.295 0.000 1.221 155 I CB 1.598 39.770 38.000 0.286 0.000 1.366 155 I HN 0.338 nan 8.210 nan 0.000 0.467 156 L N 5.539 126.801 121.223 0.065 0.000 2.409 156 L HA 0.458 4.798 4.340 0.000 0.000 0.262 156 L C -0.694 176.134 176.870 -0.070 0.000 0.992 156 L CA -0.771 54.067 54.840 -0.003 0.000 0.817 156 L CB 2.165 44.228 42.059 0.007 0.000 1.350 156 L HN 0.509 nan 8.230 nan 0.000 0.411 157 Q N 2.476 122.225 119.800 -0.086 0.000 2.243 157 Q HA 0.544 4.884 4.340 0.000 0.000 0.252 157 Q C -1.117 174.822 176.000 -0.102 0.000 0.909 157 Q CA -0.624 55.116 55.803 -0.104 0.000 0.922 157 Q CB 2.373 31.050 28.738 -0.101 0.000 1.215 157 Q HN 0.301 nan 8.270 nan 0.000 0.427 158 I N 2.626 123.153 120.570 -0.070 0.000 2.436 158 I HA 0.272 4.442 4.170 0.000 0.000 0.289 158 I C -0.080 176.041 176.117 0.007 0.000 1.010 158 I CA -0.493 60.748 61.300 -0.097 0.000 1.098 158 I CB 1.704 39.613 38.000 -0.152 0.000 1.266 158 I HN 0.578 nan 8.210 nan 0.000 0.434 159 E N 6.167 126.344 120.200 -0.037 0.000 2.249 159 E HA 0.392 4.742 4.350 0.000 0.000 0.280 159 E C -0.075 176.536 176.600 0.018 0.000 1.016 159 E CA -0.581 55.787 56.400 -0.054 0.000 0.830 159 E CB 1.775 31.423 29.700 -0.086 0.000 1.081 159 E HN 0.385 nan 8.360 nan 0.000 0.395 160 K N 0.502 120.871 120.400 -0.050 0.000 1.844 160 K HA -0.339 3.981 4.320 0.000 0.000 0.160 160 K C 0.809 177.675 176.600 0.443 0.000 1.448 160 K CA 1.845 58.198 56.287 0.111 0.000 0.446 160 K CB -0.728 31.899 32.500 0.212 0.000 0.635 160 K HN 0.750 nan 8.250 nan 0.000 0.848 161 H N -0.130 119.202 119.070 0.437 0.000 3.017 161 H HA 0.099 4.655 4.556 0.000 0.000 0.255 161 H C 1.179 176.556 175.328 0.083 0.000 0.990 161 H CA 0.382 56.558 56.048 0.214 0.000 1.205 161 H CB 0.242 29.885 29.762 -0.198 0.000 1.460 161 H HN 0.482 nan 8.280 nan 0.000 0.478 162 N N 0.843 119.668 118.700 0.208 0.000 2.184 162 N HA 0.070 4.810 4.740 0.000 0.000 0.206 162 N C -0.033 175.545 175.510 0.113 0.000 1.151 162 N CA -0.004 53.165 53.050 0.198 0.000 0.878 162 N CB 0.521 39.117 38.487 0.182 0.000 1.014 162 N HN 0.215 nan 8.380 nan 0.000 0.512 166 A N 1.243 124.143 122.820 0.134 0.000 2.274 166 A HA 0.666 4.986 4.320 0.000 0.000 0.309 166 A C 0.357 177.966 177.584 0.041 0.000 1.226 166 A CA 0.072 52.144 52.037 0.058 0.000 0.853 166 A CB 0.235 19.254 19.000 0.032 0.000 1.146 166 A HN 0.729 nan 8.150 nan 0.000 0.518 167 A N 3.266 126.101 122.820 0.026 0.000 2.545 167 A HA 0.423 4.743 4.320 0.000 0.000 0.253 167 A C 0.677 178.264 177.584 0.004 0.000 1.074 167 A CA 0.785 52.830 52.037 0.013 0.000 0.760 167 A CB -0.317 18.690 19.000 0.011 0.000 1.005 167 A HN 1.067 nan 8.150 nan 0.000 0.506 168 D N -0.900 119.502 120.400 0.003 0.000 2.439 168 D HA -0.183 4.457 4.640 0.000 0.000 0.172 168 D C 0.568 176.880 176.300 0.020 0.000 1.026 168 D CA 1.947 55.953 54.000 0.010 0.000 1.043 168 D CB -1.907 38.899 40.800 0.011 0.000 1.098 168 D HN 1.246 nan 8.370 nan 0.000 0.467 169 A N 0.466 123.295 122.820 0.014 0.000 2.425 169 A HA 0.380 4.700 4.320 0.000 0.000 0.242 169 A C 0.527 178.147 177.584 0.059 0.000 1.077 169 A CA 0.295 52.351 52.037 0.032 0.000 0.781 169 A CB 0.464 19.478 19.000 0.023 0.000 1.020 169 A HN 0.019 nan 8.150 nan 0.000 0.494 170 Q N 0.878 120.753 119.800 0.125 0.000 2.307 170 Q HA 0.399 4.739 4.340 0.000 0.000 0.262 170 Q C -0.746 175.325 176.000 0.119 0.000 0.961 170 Q CA -0.526 55.345 55.803 0.114 0.000 0.882 170 Q CB 1.634 30.465 28.738 0.156 0.000 1.264 170 Q HN 0.445 nan 8.270 nan 0.000 0.446 171 V N 4.945 124.896 119.914 0.062 0.000 2.455 171 V HA 0.084 4.204 4.120 0.000 0.000 0.273 171 V C 1.364 177.515 176.094 0.095 0.000 1.045 171 V CA 0.227 62.573 62.300 0.076 0.000 0.976 171 V CB 0.341 32.163 31.823 -0.001 0.000 0.993 171 V HN 0.711 nan 8.190 nan 0.000 0.475 172 L N 4.733 126.047 121.223 0.151 0.000 2.425 172 L HA 0.382 4.723 4.340 0.000 0.000 0.215 172 L C 0.139 177.091 176.870 0.137 0.000 1.065 172 L CA 0.583 55.509 54.840 0.143 0.000 0.842 172 L CB 0.273 42.444 42.059 0.187 0.000 1.033 172 L HN 0.467 nan 8.230 nan 0.000 0.474 173 L N 0.096 121.437 121.223 0.197 0.000 2.493 173 L HA 0.794 5.134 4.340 0.000 0.000 0.265 173 L C -1.436 175.637 176.870 0.337 0.000 0.954 173 L CA -0.470 54.499 54.840 0.215 0.000 0.844 173 L CB 1.877 44.035 42.059 0.165 0.000 1.302 173 L HN -0.085 nan 8.230 nan 0.000 0.405 174 A N 4.435 127.471 122.820 0.360 0.000 2.381 174 A HA 0.765 5.085 4.320 0.000 0.000 0.299 174 A C -2.054 175.834 177.584 0.506 0.000 1.049 174 A CA -0.436 51.837 52.037 0.392 0.000 0.715 174 A CB 1.461 20.544 19.000 0.137 0.000 1.222 174 A HN 0.782 nan 8.150 nan 0.000 0.428 175 L N 2.122 123.509 121.223 0.274 0.000 2.325 175 L HA 0.524 4.864 4.340 0.000 0.000 0.281 175 L C -0.769 175.954 176.870 -0.246 0.000 1.004 175 L CA -0.251 54.445 54.840 -0.240 0.000 0.823 175 L CB 1.496 43.008 42.059 -0.912 0.000 1.236 175 L HN 0.659 nan 8.230 nan 0.000 0.415 176 D N 3.755 123.733 120.400 -0.704 0.000 2.336 176 D HA 0.149 4.789 4.640 0.000 0.000 0.249 176 D C 0.605 176.608 176.300 -0.496 0.000 1.213 176 D CA 0.023 53.261 54.000 -1.270 0.000 0.870 176 D CB 1.294 40.999 40.800 -1.826 0.000 1.076 176 D HN 0.454 nan 8.370 nan 0.000 0.483 177 V N 1.772 121.466 119.914 -0.368 0.000 3.177 177 V HA 0.343 4.463 4.120 0.000 0.000 0.342 177 V C 0.362 176.458 176.094 0.002 0.000 1.379 177 V CA -1.013 61.257 62.300 -0.050 0.000 1.191 177 V CB -1.114 30.643 31.823 -0.110 0.000 1.167 177 V HN 0.258 nan 8.190 nan 0.000 0.471 178 W N 1.528 122.533 121.300 -0.492 0.000 2.137 178 W HA 0.336 4.996 4.660 0.000 0.000 0.344 178 W C 1.647 177.757 176.519 -0.682 0.000 1.286 178 W CA 0.090 57.067 57.345 -0.614 0.000 1.240 178 W CB 0.501 29.393 29.460 -0.946 0.000 1.141 178 W HN 0.217 nan 8.180 nan 0.000 0.579 179 E N 0.274 120.164 120.200 -0.515 0.000 2.058 179 E HA -0.288 4.062 4.350 0.000 0.000 0.194 179 E C 1.851 177.996 176.600 -0.758 0.000 0.997 179 E CA 1.849 57.763 56.400 -0.810 0.000 0.801 179 E CB -0.441 28.960 29.700 -0.499 0.000 0.746 179 E HN 0.637 nan 8.360 nan 0.000 0.450 180 H N -0.863 117.958 119.070 -0.414 0.000 2.568 180 H HA 0.160 4.716 4.556 0.000 0.000 0.285 180 H C 1.187 176.208 175.328 -0.511 0.000 1.048 180 H CA 0.448 56.234 56.048 -0.436 0.000 1.197 180 H CB 0.029 29.390 29.762 -0.669 0.000 1.343 180 H HN 0.106 nan 8.280 nan 0.000 0.614 181 A N 0.233 122.815 122.820 -0.396 0.000 2.390 181 A HA 0.151 4.471 4.320 0.000 0.000 0.232 181 A C 1.026 178.465 177.584 -0.243 0.000 1.233 181 A CA 0.031 51.940 52.037 -0.213 0.000 0.907 181 A CB -0.112 18.802 19.000 -0.143 0.000 0.967 181 A HN 0.666 nan 8.150 nan 0.000 0.512 182 Y N -7.149 112.952 120.300 -0.332 0.000 2.466 182 Y HA 0.235 4.785 4.550 0.000 0.000 0.285 182 Y C 1.477 177.388 175.900 0.018 0.000 1.088 182 Y CA -0.298 57.606 58.100 -0.326 0.000 1.039 182 Y CB -0.292 37.566 38.460 -1.002 0.000 1.363 182 Y HN -0.051 nan 8.280 nan 0.000 0.570 183 Y N 2.079 122.141 120.300 -0.396 0.000 2.139 183 Y HA -0.284 4.266 4.550 0.000 0.000 0.282 183 Y C 2.211 178.128 175.900 0.027 0.000 1.179 183 Y CA 2.686 60.710 58.100 -0.127 0.000 1.161 183 Y CB -0.322 37.978 38.460 -0.266 0.000 0.970 183 Y HN 0.268 nan 8.280 nan 0.000 0.511 184 L N -0.507 120.795 121.223 0.132 0.000 2.127 184 L HA -0.294 4.046 4.340 0.000 0.000 0.211 184 L C 2.501 179.390 176.870 0.031 0.000 1.089 184 L CA 2.004 56.904 54.840 0.099 0.000 0.757 184 L CB -0.377 41.746 42.059 0.106 0.000 0.899 184 L HN 0.372 nan 8.230 nan 0.000 0.434 185 Q N -1.544 118.283 119.800 0.044 0.000 2.387 185 Q HA -0.076 4.264 4.340 0.000 0.000 0.208 185 Q C 1.598 177.453 176.000 -0.241 0.000 0.935 185 Q CA 0.629 56.371 55.803 -0.102 0.000 0.891 185 Q CB 0.231 28.899 28.738 -0.117 0.000 1.007 185 Q HN 0.447 nan 8.270 nan 0.000 0.548 186 Y N 0.576 120.892 120.300 0.025 0.000 2.449 186 Y HA 0.194 4.744 4.550 0.000 0.000 0.254 186 Y C 0.449 176.270 175.900 -0.131 0.000 1.140 186 Y CA -0.317 57.788 58.100 0.008 0.000 1.272 186 Y CB 0.631 39.150 38.460 0.098 0.000 1.114 186 Y HN -0.071 nan 8.280 nan 0.000 0.525 187 K N 0.097 120.350 120.400 -0.246 0.000 1.941 187 K HA -0.316 4.004 4.320 0.000 0.000 0.187 187 K C 0.917 177.127 176.600 -0.651 0.000 1.490 187 K CA 1.570 57.300 56.287 -0.928 0.000 0.446 187 K CB -1.744 30.476 32.500 -0.467 0.000 0.688 187 K HN 0.494 nan 8.250 nan 0.000 0.803 188 N N 2.309 120.840 118.700 -0.281 0.000 2.512 188 N HA -0.129 4.611 4.740 0.000 0.000 0.183 188 N C 0.062 175.628 175.510 0.093 0.000 1.073 188 N CA 0.844 53.961 53.050 0.111 0.000 0.911 188 N CB -0.154 38.414 38.487 0.135 0.000 0.964 188 N HN 0.381 nan 8.380 nan 0.000 0.447 189 D N 1.763 122.193 120.400 0.050 0.000 2.551 189 D HA 0.032 4.672 4.640 0.000 0.000 0.223 189 D C 1.164 177.406 176.300 -0.097 0.000 1.144 189 D CA -0.209 53.807 54.000 0.027 0.000 1.025 189 D CB 0.167 41.023 40.800 0.093 0.000 1.085 189 D HN 0.263 nan 8.370 nan 0.000 0.506 190 R N 1.512 121.850 120.500 -0.270 0.000 2.115 190 R HA -0.069 4.271 4.340 0.000 0.000 0.230 190 R C 1.825 177.922 176.300 -0.338 0.000 1.111 190 R CA 1.305 57.012 56.100 -0.655 0.000 0.976 190 R CB -0.161 29.742 30.300 -0.663 0.000 0.870 190 R HN 0.354 nan 8.270 nan 0.000 0.445 191 G N -0.306 108.382 108.800 -0.185 0.000 2.450 191 G HA2 -0.288 3.672 3.960 0.000 0.000 0.220 191 G HA3 -0.288 3.672 3.960 0.000 0.000 0.220 191 G C 1.369 176.214 174.900 -0.091 0.000 1.130 191 G CA 0.902 45.934 45.100 -0.115 0.000 0.760 191 G HN 0.420 nan 8.290 nan 0.000 0.557 192 S N -0.893 114.766 115.700 -0.069 0.000 2.395 192 S HA -0.087 4.383 4.470 0.000 0.000 0.225 192 S C 2.078 176.554 174.600 -0.206 0.000 1.027 192 S CA 1.127 59.330 58.200 0.004 0.000 0.965 192 S CB -0.396 62.922 63.200 0.197 0.000 0.812 192 S HN 0.517 nan 8.310 nan 0.000 0.482 193 Y N 2.238 122.093 120.300 -0.742 0.000 2.181 193 Y HA -0.051 4.499 4.550 0.000 0.000 0.288 193 Y C 2.020 177.678 175.900 -0.404 0.000 1.146 193 Y CA 1.524 58.961 58.100 -1.105 0.000 1.164 193 Y CB -0.831 36.994 38.460 -1.058 0.000 0.982 193 Y HN 0.104 nan 8.280 nan 0.000 0.515 194 V N 1.158 120.717 119.914 -0.592 0.000 2.295 194 V HA -0.300 3.820 4.120 0.000 0.000 0.246 194 V C 2.105 178.079 176.094 -0.200 0.000 1.049 194 V CA 2.321 64.310 62.300 -0.518 0.000 1.024 194 V CB -0.682 30.963 31.823 -0.296 0.000 0.648 194 V HN 0.429 nan 8.190 nan 0.000 0.447 195 D N -0.082 120.315 120.400 -0.006 0.000 2.117 195 D HA -0.150 4.490 4.640 0.000 0.000 0.198 195 D C 1.981 178.422 176.300 0.235 0.000 0.982 195 D CA 1.275 55.413 54.000 0.231 0.000 0.828 195 D CB -0.452 40.462 40.800 0.189 0.000 0.967 195 D HN 0.370 nan 8.370 nan 0.000 0.464 196 N N -0.222 118.574 118.700 0.160 0.000 2.381 196 N HA -0.129 4.611 4.740 0.000 0.000 0.182 196 N C 1.350 176.964 175.510 0.173 0.000 1.025 196 N CA 0.435 53.659 53.050 0.290 0.000 0.888 196 N CB -0.216 38.545 38.487 0.457 0.000 0.965 196 N HN 0.250 nan 8.380 nan 0.000 0.438 197 W N -0.104 121.072 121.300 -0.207 0.000 2.374 197 W HA -0.072 4.588 4.660 0.000 0.000 0.288 197 W C 0.733 177.075 176.519 -0.295 0.000 1.218 197 W CA 0.766 57.904 57.345 -0.346 0.000 1.245 197 W CB -0.669 28.399 29.460 -0.655 0.000 1.126 197 W HN 0.124 nan 8.180 nan 0.000 0.545 198 W N 0.716 121.963 121.300 -0.088 0.000 3.109 198 W HA -0.040 4.620 4.660 0.000 0.000 0.242 198 W C 1.084 177.458 176.519 -0.242 0.000 1.318 198 W CA 0.425 57.663 57.345 -0.178 0.000 1.491 198 W CB -0.643 28.853 29.460 0.060 0.000 1.120 198 W HN 0.009 nan 8.180 nan 0.000 0.715 199 N N -0.902 117.645 118.700 -0.255 0.000 2.184 199 N HA 0.006 4.746 4.740 0.000 0.000 0.206 199 N C 0.841 176.013 175.510 -0.563 0.000 1.151 199 N CA 0.172 52.961 53.050 -0.435 0.000 0.878 199 N CB 0.739 38.727 38.487 -0.832 0.000 1.014 199 N HN 0.020 nan 8.380 nan 0.000 0.512 200 V N -2.787 116.775 119.914 -0.586 0.000 3.199 200 V HA 0.379 4.499 4.120 0.000 0.000 0.331 200 V C 0.018 175.777 176.094 -0.559 0.000 1.446 200 V CA -0.501 61.500 62.300 -0.498 0.000 1.120 200 V CB -0.201 31.379 31.823 -0.406 0.000 1.051 200 V HN -0.244 nan 8.190 nan 0.000 0.495 201 V N 2.377 121.869 119.914 -0.702 0.000 2.572 201 V HA 0.162 4.282 4.120 0.000 0.000 0.291 201 V C 0.775 176.500 176.094 -0.614 0.000 1.039 201 V CA 0.349 62.135 62.300 -0.857 0.000 1.055 201 V CB 0.916 32.038 31.823 -1.168 0.000 0.969 201 V HN 0.731 nan 8.190 nan 0.000 0.482 202 N N 3.560 121.970 118.700 -0.482 0.000 2.868 202 N HA 0.110 4.850 4.740 0.000 0.000 0.252 202 N C 0.597 175.961 175.510 -0.243 0.000 1.130 202 N CA -0.436 52.458 53.050 -0.260 0.000 1.026 202 N CB 0.195 38.608 38.487 -0.124 0.000 1.335 202 N HN 0.759 nan 8.380 nan 0.000 0.516 203 W N 1.302 122.552 121.300 -0.083 0.000 2.359 203 W HA -0.149 4.511 4.660 -0.000 0.000 0.275 203 W C 1.517 178.000 176.519 -0.061 0.000 1.217 203 W CA 0.041 57.338 57.345 -0.081 0.000 1.196 203 W CB 0.169 29.550 29.460 -0.131 0.000 1.129 203 W HN 0.505 nan 8.180 nan 0.000 0.566 204 D N -0.314 120.160 120.400 0.123 0.000 2.144 204 D HA -0.189 4.451 4.640 0.000 0.000 0.200 204 D C 1.479 177.810 176.300 0.051 0.000 0.978 204 D CA 1.776 55.819 54.000 0.073 0.000 0.833 204 D CB -0.628 40.197 40.800 0.042 0.000 0.961 204 D HN 0.263 nan 8.370 nan 0.000 0.470 205 D N 0.105 120.519 120.400 0.024 0.000 2.097 205 D HA -0.118 4.522 4.640 0.000 0.000 0.197 205 D C 2.066 178.381 176.300 0.025 0.000 0.984 205 D CA 0.824 54.832 54.000 0.014 0.000 0.826 205 D CB 0.211 41.005 40.800 -0.009 0.000 0.973 205 D HN -0.101 nan 8.370 nan 0.000 0.460 206 V N 0.368 120.296 119.914 0.023 0.000 2.332 206 V HA -0.217 3.903 4.120 0.000 0.000 0.248 206 V C 2.396 178.554 176.094 0.107 0.000 1.055 206 V CA 2.032 64.374 62.300 0.069 0.000 1.038 206 V CB -0.766 31.115 31.823 0.096 0.000 0.651 206 V HN 0.259 nan 8.190 nan 0.000 0.450 207 E N 0.736 121.008 120.200 0.120 0.000 2.058 207 E HA -0.230 4.120 4.350 0.000 0.000 0.194 207 E C 2.326 178.951 176.600 0.042 0.000 0.997 207 E CA 1.664 58.112 56.400 0.081 0.000 0.801 207 E CB -0.264 29.477 29.700 0.068 0.000 0.746 207 E HN 0.508 nan 8.360 nan 0.000 0.450 208 R N -0.277 120.244 120.500 0.035 0.000 2.096 208 R HA -0.022 4.319 4.340 0.000 0.000 0.235 208 R C 2.619 178.927 176.300 0.012 0.000 1.127 208 R CA 1.505 57.616 56.100 0.018 0.000 0.968 208 R CB -0.266 30.045 30.300 0.018 0.000 0.861 208 R HN 0.145 nan 8.270 nan 0.000 0.440 209 R N 0.400 120.914 120.500 0.024 0.000 2.092 209 R HA -0.110 4.230 4.340 0.000 0.000 0.231 209 R C 2.299 178.602 176.300 0.006 0.000 1.119 209 R CA 1.006 57.119 56.100 0.021 0.000 0.970 209 R CB -0.409 29.915 30.300 0.041 0.000 0.864 209 R HN 0.114 nan 8.270 nan 0.000 0.440 210 L N 1.126 122.359 121.223 0.017 0.000 2.056 210 L HA -0.160 4.180 4.340 0.000 0.000 0.207 210 L C 2.302 179.119 176.870 -0.088 0.000 1.078 210 L CA 1.807 56.635 54.840 -0.020 0.000 0.749 210 L CB -0.513 41.566 42.059 0.034 0.000 0.901 210 L HN 0.018 nan 8.230 nan 0.000 0.433 211 Q N 0.027 119.798 119.800 -0.048 0.000 2.124 211 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 211 Q C 2.178 178.132 176.000 -0.077 0.000 0.977 211 Q CA 1.856 57.623 55.803 -0.059 0.000 0.850 211 Q CB -0.146 28.575 28.738 -0.029 0.000 0.901 211 Q HN 0.501 nan 8.270 nan 0.000 0.429 212 K N -0.612 119.752 120.400 -0.060 0.000 2.057 212 K HA -0.075 4.245 4.320 0.000 0.000 0.207 212 K C 2.011 178.552 176.600 -0.097 0.000 1.049 212 K CA 1.045 57.299 56.287 -0.054 0.000 0.931 212 K CB -0.239 32.245 32.500 -0.026 0.000 0.714 212 K HN 0.279 nan 8.250 nan 0.000 0.440 213 A N 1.697 124.421 122.820 -0.160 0.000 1.877 213 A HA -0.142 4.178 4.320 0.000 0.000 0.216 213 A C 2.161 179.441 177.584 -0.507 0.000 1.186 213 A CA 1.240 53.086 52.037 -0.317 0.000 0.620 213 A CB -0.687 18.043 19.000 -0.449 0.000 0.822 213 A HN 0.161 nan 8.150 nan 0.000 0.443 214 L N -0.149 120.804 121.223 -0.450 0.000 2.079 214 L HA -0.194 4.146 4.340 0.000 0.000 0.210 214 L C 1.498 178.285 176.870 -0.139 0.000 1.081 214 L CA 1.146 55.798 54.840 -0.313 0.000 0.752 214 L CB -0.632 41.321 42.059 -0.176 0.000 0.896 214 L HN 0.359 nan 8.230 nan 0.000 0.433 215 N N 0.461 119.101 118.700 -0.101 0.000 2.571 215 N HA -0.013 4.727 4.740 0.000 0.000 0.189 215 N C 1.281 176.779 175.510 -0.021 0.000 1.154 215 N CA 0.974 53.998 53.050 -0.044 0.000 0.907 215 N CB 0.093 38.561 38.487 -0.033 0.000 0.977 215 N HN 0.415 nan 8.380 nan 0.000 0.449 216 G N 0.436 109.220 108.800 -0.026 0.000 2.176 216 G HA2 -0.291 3.669 3.960 0.000 0.000 0.252 216 G HA3 -0.291 3.669 3.960 0.000 0.000 0.252 216 G C -0.082 174.832 174.900 0.024 0.000 1.024 216 G CA 0.129 45.246 45.100 0.028 0.000 0.755 216 G HN 0.415 nan 8.290 nan 0.000 0.507 217 Q N -0.947 118.852 119.800 -0.001 0.000 2.252 217 Q HA 0.685 5.025 4.340 0.000 0.000 0.256 217 Q C 0.485 176.494 176.000 0.014 0.000 1.020 217 Q CA -1.181 54.626 55.803 0.006 0.000 0.913 217 Q CB 1.318 30.052 28.738 -0.006 0.000 1.286 217 Q HN 0.208 nan 8.270 nan 0.000 0.480 218 I N 1.362 121.942 120.570 0.017 0.000 2.441 218 I HA 0.113 4.283 4.170 0.000 0.000 0.287 218 I C 0.302 176.426 176.117 0.012 0.000 1.049 218 I CA -0.060 61.252 61.300 0.020 0.000 1.381 218 I CB 0.894 38.904 38.000 0.017 0.000 1.409 218 I HN 0.719 nan 8.210 nan 0.000 0.523 219 A N 8.294 131.123 122.820 0.015 0.000 3.029 219 A HA 0.453 4.773 4.320 0.000 0.000 0.251 219 A C 0.193 177.781 177.584 0.007 0.000 1.749 219 A CA 0.119 52.163 52.037 0.011 0.000 1.386 219 A CB -0.625 18.390 19.000 0.024 0.000 1.043 219 A HN 0.674 nan 8.150 nan 0.000 0.638 220 L N -0.722 120.505 121.223 0.006 0.000 2.322 220 L HA 0.512 4.853 4.340 0.000 0.000 0.252 220 L C -0.535 176.343 176.870 0.012 0.000 1.055 220 L CA -1.504 53.340 54.840 0.007 0.000 0.849 220 L CB 1.218 43.278 42.059 0.002 0.000 1.446 220 L HN 0.173 nan 8.230 nan 0.000 0.416 221 K N 1.996 122.407 120.400 0.018 0.000 5.393 221 K HA -0.168 4.152 4.320 0.000 0.000 0.381 221 K C -0.644 175.966 176.600 0.017 0.000 1.015 221 K CA 0.505 56.804 56.287 0.020 0.000 1.190 221 K CB -1.410 31.100 32.500 0.016 0.000 1.752 221 K HN 0.650 nan 8.250 nan 0.000 0.409 222 L N 0.000 121.235 121.223 0.020 0.000 2.949 222 L HA 0.000 4.340 4.340 0.000 0.000 0.249 222 L CA 0.000 54.851 54.840 0.018 0.000 0.813 222 L CB 0.000 42.067 42.059 0.013 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502