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 1mzr_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLANPTVIKL QDGNVMPQLG LGVWQASNEE VITAIQKALE VGYRSIDTAA DATA SEQUENCE AYKNEEGVGK ALKNASVNRE ELFITTKLWN DDHKRPREAL LDSLKKLQLD DATA SEQUENCE YIDLYLMHWP VPAIDHYVEA WKGMIELQKE GLIKSIGVCN FQIHHLQRLI DATA SEQUENCE DETGVTPVIN QIELHPLMQQ RQLHAWNATH KIQTESWSPL AQGGKGVFDQ DATA SEQUENCE KVIRDLADKY GKTPAQIVIR WHLDSGLVVI PKSVTPSRIA ENFDVWDFRL DATA SEQUENCE DKDELGEIAK LDQGKRLGPD PDQFGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.111 45.100 0.019 0.000 0.502 2 L N -0.445 120.786 121.223 0.013 0.000 2.600 2 L HA 0.911 5.251 4.340 0.000 0.000 0.221 2 L C 1.441 178.314 176.870 0.006 0.000 1.197 2 L CA -0.394 54.448 54.840 0.003 0.000 0.838 2 L CB -0.173 41.891 42.059 0.008 0.000 1.474 2 L HN 1.713 nan 8.230 nan 0.000 0.514 3 A N -0.223 122.595 122.820 -0.003 0.000 2.734 3 A HA -0.147 4.173 4.320 0.000 0.000 0.294 3 A C 0.024 177.568 177.584 -0.065 0.000 1.455 3 A CA 0.045 52.088 52.037 0.010 0.000 0.730 3 A CB -2.967 16.077 19.000 0.074 0.000 1.077 3 A HN 0.738 nan 8.150 nan 0.000 0.448 4 N N 0.527 119.139 118.700 -0.146 0.000 2.467 4 N HA 0.484 5.224 4.740 0.000 0.000 0.262 4 N C -2.351 172.799 175.510 -0.600 0.000 1.234 4 N CA -1.139 51.739 53.050 -0.287 0.000 0.952 4 N CB 0.026 38.388 38.487 -0.207 0.000 1.158 4 N HN 0.351 nan 8.380 nan 0.000 0.463 5 P HA 0.061 nan 4.420 nan 0.000 0.266 5 P C -0.314 176.425 177.300 -0.935 0.000 1.195 5 P CA 0.311 62.287 63.100 -1.875 0.000 0.768 5 P CB 0.361 31.271 31.700 -1.317 0.000 0.838 6 T N 1.792 115.865 114.554 -0.800 0.000 2.907 6 T HA 0.390 4.740 4.350 0.000 0.000 0.298 6 T C 0.132 174.743 174.700 -0.149 0.000 1.017 6 T CA -0.298 61.658 62.100 -0.240 0.000 1.118 6 T CB 0.300 69.175 68.868 0.012 0.000 0.948 6 T HN 0.277 nan 8.240 nan 0.000 0.531 7 V N 1.106 120.959 119.914 -0.102 0.000 2.864 7 V HA 0.915 5.035 4.120 0.000 0.000 0.314 7 V C -0.676 175.388 176.094 -0.050 0.000 1.073 7 V CA -1.419 60.837 62.300 -0.072 0.000 0.956 7 V CB 1.425 33.211 31.823 -0.062 0.000 1.023 7 V HN 0.849 nan 8.190 nan 0.000 0.435 8 I N -0.404 120.135 120.570 -0.052 0.000 2.689 8 I HA 0.657 4.827 4.170 0.000 0.000 0.299 8 I C -0.523 175.579 176.117 -0.026 0.000 1.059 8 I CA -1.069 60.210 61.300 -0.036 0.000 1.055 8 I CB 2.022 40.002 38.000 -0.034 0.000 1.243 8 I HN 0.819 nan 8.210 nan 0.000 0.425 9 K N 5.625 126.020 120.400 -0.008 0.000 2.258 9 K HA 0.530 4.850 4.320 0.000 0.000 0.284 9 K C -0.997 175.613 176.600 0.016 0.000 1.051 9 K CA -0.508 55.784 56.287 0.008 0.000 0.923 9 K CB 0.644 33.149 32.500 0.008 0.000 1.046 9 K HN 0.769 nan 8.250 nan 0.000 0.474 10 L N 3.084 124.328 121.223 0.035 0.000 2.439 10 L HA 0.109 4.449 4.340 0.000 0.000 0.259 10 L C 1.547 178.446 176.870 0.047 0.000 1.129 10 L CA -0.498 54.371 54.840 0.048 0.000 0.803 10 L CB 0.827 42.935 42.059 0.082 0.000 1.161 10 L HN 0.706 nan 8.230 nan 0.000 0.462 11 Q N 1.211 121.042 119.800 0.051 0.000 2.234 11 Q HA -0.216 4.124 4.340 0.000 0.000 0.206 11 Q C 1.088 177.115 176.000 0.045 0.000 0.980 11 Q CA 1.929 57.758 55.803 0.044 0.000 0.869 11 Q CB -0.135 28.633 28.738 0.051 0.000 0.912 11 Q HN 0.718 nan 8.270 nan 0.000 0.436 12 D N -2.502 117.932 120.400 0.057 0.000 2.328 12 D HA 0.148 4.788 4.640 0.000 0.000 0.226 12 D C 1.100 177.423 176.300 0.039 0.000 1.066 12 D CA 0.679 54.708 54.000 0.048 0.000 0.861 12 D CB -0.171 40.662 40.800 0.054 0.000 0.912 12 D HN 0.334 nan 8.370 nan 0.000 0.521 13 G N 0.368 109.193 108.800 0.041 0.000 2.217 13 G HA2 -0.313 3.647 3.960 0.000 0.000 0.246 13 G HA3 -0.313 3.647 3.960 0.000 0.000 0.246 13 G C 0.134 175.064 174.900 0.050 0.000 0.990 13 G CA -0.000 45.121 45.100 0.035 0.000 0.627 13 G HN 0.601 nan 8.290 nan 0.000 0.522 14 N N -0.021 118.725 118.700 0.076 0.000 2.479 14 N HA 0.392 5.132 4.740 0.000 0.000 0.257 14 N C -0.155 175.433 175.510 0.130 0.000 1.232 14 N CA 0.056 53.179 53.050 0.121 0.000 0.920 14 N CB 0.729 39.321 38.487 0.175 0.000 1.105 14 N HN 0.066 nan 8.380 nan 0.000 0.444 15 V N 4.319 124.323 119.914 0.151 0.000 2.459 15 V HA 0.378 4.498 4.120 0.000 0.000 0.295 15 V C -0.046 176.103 176.094 0.091 0.000 1.029 15 V CA -0.555 61.799 62.300 0.090 0.000 0.874 15 V CB 1.511 33.371 31.823 0.061 0.000 0.985 15 V HN 0.700 nan 8.190 nan 0.000 0.438 16 M N 7.066 126.599 119.600 -0.113 0.000 2.326 16 M HA 0.575 5.055 4.480 0.000 0.000 0.306 16 M C -2.855 173.265 176.300 -0.301 0.000 1.054 16 M CA -1.973 53.032 55.300 -0.492 0.000 0.922 16 M CB 2.824 34.936 32.600 -0.814 0.000 1.632 16 M HN 0.343 nan 8.290 nan 0.000 0.436 17 P HA 0.010 nan 4.420 nan 0.000 0.265 17 P C -0.515 176.744 177.300 -0.069 0.000 1.193 17 P CA 0.242 63.290 63.100 -0.087 0.000 0.765 17 P CB 0.494 32.202 31.700 0.014 0.000 0.823 18 Q N 2.182 121.983 119.800 0.002 0.000 2.297 18 Q HA -0.050 4.290 4.340 0.000 0.000 0.204 18 Q C -0.005 176.060 176.000 0.108 0.000 0.962 18 Q CA 0.789 56.617 55.803 0.043 0.000 0.879 18 Q CB 0.009 28.795 28.738 0.079 0.000 0.947 18 Q HN 0.268 nan 8.270 nan 0.000 0.462 19 L N 0.198 121.546 121.223 0.207 0.000 2.349 19 L HA 0.688 5.028 4.340 0.000 0.000 0.278 19 L C -0.545 176.533 176.870 0.345 0.000 0.996 19 L CA -0.238 54.756 54.840 0.256 0.000 0.825 19 L CB 1.707 43.950 42.059 0.308 0.000 1.243 19 L HN -0.007 nan 8.230 nan 0.000 0.412 20 G N 3.615 112.619 108.800 0.339 0.000 2.730 20 G HA2 0.562 4.522 3.960 0.000 0.000 0.289 20 G HA3 0.562 4.522 3.960 0.000 0.000 0.289 20 G C -1.991 173.165 174.900 0.426 0.000 1.341 20 G CA -0.814 44.531 45.100 0.408 0.000 0.932 20 G HN 0.652 nan 8.290 nan 0.000 0.481 21 L N 1.091 122.460 121.223 0.244 0.000 2.272 21 L HA 0.738 5.078 4.340 0.000 0.000 0.289 21 L C 0.595 177.510 176.870 0.075 0.000 1.032 21 L CA -0.384 54.456 54.840 0.000 0.000 0.810 21 L CB 1.072 42.909 42.059 -0.370 0.000 1.205 21 L HN 0.597 nan 8.230 nan 0.000 0.422 22 G N 4.684 113.547 108.800 0.105 0.000 2.338 22 G HA2 0.540 4.500 3.960 0.000 0.000 0.298 22 G HA3 0.540 4.500 3.960 0.000 0.000 0.298 22 G C -1.261 173.740 174.900 0.168 0.000 1.140 22 G CA -0.376 44.840 45.100 0.194 0.000 0.860 22 G HN 0.497 nan 8.290 nan 0.000 0.470 23 V N 3.409 123.466 119.914 0.238 0.000 2.349 23 V HA 0.391 4.511 4.120 0.000 0.000 0.284 23 V C -0.514 175.704 176.094 0.207 0.000 1.014 23 V CA -0.723 61.677 62.300 0.167 0.000 0.826 23 V CB 0.648 32.527 31.823 0.093 0.000 1.009 23 V HN 0.819 nan 8.190 nan 0.000 0.431 24 W N 1.055 122.151 121.300 -0.340 0.000 2.055 24 W HA 0.445 5.105 4.660 0.000 0.000 0.644 24 W C 0.725 176.896 176.519 -0.579 0.000 1.508 24 W CA -0.447 56.346 57.345 -0.919 0.000 0.956 24 W CB -0.405 28.555 29.460 -0.832 0.000 3.478 24 W HN 0.269 nan 8.180 nan 0.000 0.744 25 Q N 1.317 121.012 119.800 -0.174 0.000 2.315 25 Q HA 0.396 4.736 4.340 0.000 0.000 0.289 25 Q C -0.224 175.775 176.000 -0.002 0.000 1.044 25 Q CA 0.770 56.554 55.803 -0.032 0.000 0.920 25 Q CB 0.301 29.053 28.738 0.023 0.000 1.214 25 Q HN 0.405 nan 8.270 nan 0.000 0.392 26 A N 1.414 124.244 122.820 0.016 0.000 2.555 26 A HA 0.352 4.672 4.320 0.000 0.000 0.299 26 A C -0.532 177.063 177.584 0.018 0.000 0.962 26 A CA -0.315 51.730 52.037 0.013 0.000 0.646 26 A CB -0.024 18.982 19.000 0.009 0.000 1.327 26 A HN 0.744 nan 8.150 nan 0.000 0.428 27 S N 0.341 116.048 115.700 0.012 0.000 2.592 27 S HA 0.302 4.773 4.470 0.000 0.000 0.271 27 S C 0.711 175.318 174.600 0.011 0.000 1.326 27 S CA 0.214 58.421 58.200 0.011 0.000 1.024 27 S CB 0.569 63.773 63.200 0.007 0.000 0.921 27 S HN 0.708 nan 8.310 nan 0.000 0.527 28 N N 0.492 119.198 118.700 0.010 0.000 2.443 28 N HA -0.146 4.595 4.740 0.000 0.000 0.184 28 N C 1.571 177.084 175.510 0.004 0.000 1.037 28 N CA 0.996 54.050 53.050 0.008 0.000 0.896 28 N CB -0.093 38.397 38.487 0.006 0.000 0.959 28 N HN 0.812 nan 8.380 nan 0.000 0.442 29 E N 1.662 121.864 120.200 0.003 0.000 2.112 29 E HA -0.103 4.247 4.350 0.000 0.000 0.190 29 E C 1.451 178.051 176.600 -0.001 0.000 0.979 29 E CA 1.197 57.597 56.400 0.001 0.000 0.814 29 E CB 0.086 29.787 29.700 0.001 0.000 0.762 29 E HN 0.298 nan 8.360 nan 0.000 0.460 30 E N -0.115 120.085 120.200 0.000 0.000 2.107 30 E HA -0.120 4.230 4.350 0.000 0.000 0.191 30 E C 2.199 178.795 176.600 -0.006 0.000 0.982 30 E CA 1.394 57.792 56.400 -0.002 0.000 0.809 30 E CB -0.026 29.673 29.700 -0.001 0.000 0.756 30 E HN 0.361 nan 8.360 nan 0.000 0.459 31 V N -0.442 119.471 119.914 -0.001 0.000 2.358 31 V HA -0.224 3.896 4.120 0.000 0.000 0.246 31 V C 2.147 178.235 176.094 -0.010 0.000 1.047 31 V CA 1.367 63.665 62.300 -0.003 0.000 1.035 31 V CB -0.668 31.160 31.823 0.010 0.000 0.658 31 V HN 0.168 nan 8.190 nan 0.000 0.452 32 I N 1.026 121.592 120.570 -0.008 0.000 2.226 32 I HA -0.216 3.955 4.170 0.000 0.000 0.245 32 I C 2.757 178.865 176.117 -0.015 0.000 1.100 32 I CA 2.215 63.509 61.300 -0.010 0.000 1.374 32 I CB -0.746 37.251 38.000 -0.007 0.000 1.057 32 I HN 0.333 nan 8.210 nan 0.000 0.413 33 T N 0.620 115.166 114.554 -0.013 0.000 2.821 33 T HA -0.067 4.283 4.350 0.000 0.000 0.267 33 T C 2.027 176.712 174.700 -0.024 0.000 1.046 33 T CA 1.229 63.321 62.100 -0.014 0.000 1.139 33 T CB -0.203 68.660 68.868 -0.008 0.000 0.871 33 T HN 0.458 nan 8.240 nan 0.000 0.454 34 A N 1.459 124.260 122.820 -0.031 0.000 1.858 34 A HA -0.009 4.311 4.320 0.000 0.000 0.216 34 A C 2.257 179.792 177.584 -0.082 0.000 1.190 34 A CA 1.232 53.237 52.037 -0.054 0.000 0.617 34 A CB -0.790 18.179 19.000 -0.052 0.000 0.827 34 A HN 0.500 nan 8.150 nan 0.000 0.443 35 I N -0.503 120.027 120.570 -0.067 0.000 2.286 35 I HA -0.291 3.879 4.170 0.000 0.000 0.248 35 I C 2.820 178.902 176.117 -0.058 0.000 1.115 35 I CA 1.705 62.960 61.300 -0.074 0.000 1.392 35 I CB -0.376 37.597 38.000 -0.044 0.000 1.065 35 I HN 0.557 nan 8.210 nan 0.000 0.418 36 Q N 1.459 121.237 119.800 -0.037 0.000 2.050 36 Q HA -0.297 4.043 4.340 0.000 0.000 0.202 36 Q C 2.188 178.174 176.000 -0.024 0.000 0.980 36 Q CA 1.920 57.709 55.803 -0.024 0.000 0.840 36 Q CB 0.023 28.752 28.738 -0.014 0.000 0.898 36 Q HN 0.193 nan 8.270 nan 0.000 0.424 37 K N 0.584 120.966 120.400 -0.029 0.000 2.026 37 K HA -0.111 4.209 4.320 0.000 0.000 0.208 37 K C 1.810 178.396 176.600 -0.024 0.000 1.048 37 K CA 1.688 57.965 56.287 -0.017 0.000 0.929 37 K CB -0.736 31.755 32.500 -0.015 0.000 0.713 37 K HN 0.295 nan 8.250 nan 0.000 0.439 38 A N 0.909 123.673 122.820 -0.094 0.000 1.873 38 A HA -0.163 4.157 4.320 0.000 0.000 0.218 38 A C 2.306 179.882 177.584 -0.013 0.000 1.193 38 A CA 1.976 53.915 52.037 -0.163 0.000 0.629 38 A CB -0.908 17.837 19.000 -0.426 0.000 0.826 38 A HN 0.348 nan 8.150 nan 0.000 0.447 39 L N -0.970 120.235 121.223 -0.030 0.000 2.083 39 L HA -0.207 4.133 4.340 0.000 0.000 0.209 39 L C 2.689 179.552 176.870 -0.012 0.000 1.083 39 L CA 1.783 56.617 54.840 -0.009 0.000 0.752 39 L CB -0.564 41.491 42.059 -0.007 0.000 0.899 39 L HN 0.627 nan 8.230 nan 0.000 0.433 40 E N 0.281 120.478 120.200 -0.006 0.000 2.051 40 E HA -0.200 4.150 4.350 0.000 0.000 0.192 40 E C 2.195 178.797 176.600 0.004 0.000 0.991 40 E CA 1.442 57.844 56.400 0.004 0.000 0.799 40 E CB 0.138 29.845 29.700 0.011 0.000 0.748 40 E HN 0.257 nan 8.360 nan 0.000 0.449 41 V N -0.587 119.328 119.914 0.000 0.000 2.667 41 V HA -0.040 4.080 4.120 0.000 0.000 0.252 41 V C 1.709 177.701 176.094 -0.170 0.000 1.065 41 V CA 1.557 63.849 62.300 -0.013 0.000 1.083 41 V CB 0.327 32.183 31.823 0.055 0.000 0.692 41 V HN 0.665 nan 8.190 nan 0.000 0.468 42 G N -2.493 106.139 108.800 -0.280 0.000 2.485 42 G HA2 -0.175 3.785 3.960 0.000 0.000 0.181 42 G HA3 -0.175 3.785 3.960 0.000 0.000 0.181 42 G C -0.031 174.571 174.900 -0.496 0.000 0.999 42 G CA -0.409 44.488 45.100 -0.338 0.000 0.721 42 G HN 0.379 nan 8.290 nan 0.000 0.486 43 Y N 1.096 120.916 120.300 -0.801 0.000 2.702 43 Y HA 0.421 4.971 4.550 0.000 0.000 0.336 43 Y C 1.776 177.612 175.900 -0.106 0.000 1.235 43 Y CA 0.406 58.277 58.100 -0.381 0.000 1.492 43 Y CB 0.604 38.920 38.460 -0.241 0.000 1.308 43 Y HN -0.021 nan 8.280 nan 0.000 0.589 44 R N 0.566 121.180 120.500 0.190 0.000 2.531 44 R HA 0.130 4.470 4.340 0.000 0.000 0.316 44 R C -0.357 176.067 176.300 0.207 0.000 0.955 44 R CA -0.063 56.129 56.100 0.154 0.000 1.120 44 R CB 0.931 31.304 30.300 0.121 0.000 1.361 44 R HN 0.420 nan 8.270 nan 0.000 0.534 45 S N 1.405 117.254 115.700 0.249 0.000 2.498 45 S HA 0.619 5.089 4.470 0.000 0.000 0.317 45 S C -0.656 174.083 174.600 0.231 0.000 1.090 45 S CA -0.542 57.817 58.200 0.264 0.000 1.089 45 S CB 0.523 63.845 63.200 0.203 0.000 0.997 45 S HN 0.008 nan 8.310 nan 0.000 0.470 46 I N 4.465 125.155 120.570 0.201 0.000 2.436 46 I HA 0.442 4.612 4.170 0.000 0.000 0.289 46 I C -0.416 175.790 176.117 0.149 0.000 1.010 46 I CA -0.602 60.775 61.300 0.129 0.000 1.098 46 I CB 1.818 39.861 38.000 0.072 0.000 1.266 46 I HN 0.689 nan 8.210 nan 0.000 0.434 47 D N 4.552 125.037 120.400 0.142 0.000 2.408 47 D HA 0.420 5.060 4.640 0.000 0.000 0.243 47 D C -0.799 175.584 176.300 0.138 0.000 1.075 47 D CA 0.123 54.212 54.000 0.148 0.000 0.832 47 D CB 2.380 43.285 40.800 0.175 0.000 1.162 47 D HN 0.586 nan 8.370 nan 0.000 0.515 48 T N 1.265 115.878 114.554 0.100 0.000 2.645 48 T HA 0.837 5.187 4.350 0.000 0.000 0.273 48 T C -1.732 172.972 174.700 0.007 0.000 0.960 48 T CA -0.313 61.855 62.100 0.113 0.000 1.051 48 T CB 1.405 70.334 68.868 0.100 0.000 1.366 48 T HN 0.543 nan 8.240 nan 0.000 0.536 49 A N -0.412 122.379 122.820 -0.048 0.000 2.577 49 A HA 0.741 5.061 4.320 0.000 0.000 0.297 49 A C 0.727 178.168 177.584 -0.237 0.000 1.060 49 A CA 0.173 52.051 52.037 -0.265 0.000 0.697 49 A CB 0.449 19.032 19.000 -0.695 0.000 1.281 49 A HN 1.204 nan 8.150 nan 0.000 0.402 50 A N 1.114 123.864 122.820 -0.117 0.000 1.940 50 A HA 0.176 4.496 4.320 0.000 0.000 0.219 50 A C 2.273 179.710 177.584 -0.246 0.000 1.176 50 A CA 2.789 54.775 52.037 -0.084 0.000 0.631 50 A CB -0.876 18.151 19.000 0.045 0.000 0.814 50 A HN 2.242 nan 8.150 nan 0.000 0.446 51 A N -1.394 121.149 122.820 -0.460 0.000 2.024 51 A HA -0.136 4.184 4.320 0.000 0.000 0.220 51 A C 1.899 179.133 177.584 -0.583 0.000 1.164 51 A CA 1.406 52.944 52.037 -0.832 0.000 0.643 51 A CB -0.840 17.354 19.000 -1.344 0.000 0.806 51 A HN 0.725 nan 8.150 nan 0.000 0.451 52 Y N -1.124 119.041 120.300 -0.226 0.000 2.529 52 Y HA 0.030 4.580 4.550 0.000 0.000 0.290 52 Y C 0.605 176.443 175.900 -0.103 0.000 1.177 52 Y CA 0.142 58.150 58.100 -0.154 0.000 1.305 52 Y CB 0.343 38.736 38.460 -0.111 0.000 1.047 52 Y HN 0.113 nan 8.280 nan 0.000 0.522 53 K N 1.031 121.421 120.400 -0.017 0.000 3.016 53 K HA -0.241 4.080 4.320 0.000 0.000 0.262 53 K C -0.536 176.078 176.600 0.022 0.000 1.043 53 K CA 1.156 57.434 56.287 -0.014 0.000 0.761 53 K CB -2.215 30.270 32.500 -0.024 0.000 1.230 53 K HN 0.699 nan 8.250 nan 0.000 0.485 54 N N -2.030 116.699 118.700 0.049 0.000 2.305 54 N HA 0.086 4.826 4.740 0.000 0.000 0.248 54 N C 0.649 176.181 175.510 0.036 0.000 1.290 54 N CA -0.312 52.765 53.050 0.046 0.000 0.873 54 N CB 0.385 38.911 38.487 0.064 0.000 1.261 54 N HN 0.173 nan 8.380 nan 0.000 0.504 55 E N 0.576 120.790 120.200 0.024 0.000 2.204 55 E HA -0.152 4.198 4.350 0.000 0.000 0.194 55 E C 0.698 177.300 176.600 0.003 0.000 0.989 55 E CA 1.070 57.479 56.400 0.014 0.000 0.824 55 E CB 0.108 29.811 29.700 0.006 0.000 0.756 55 E HN 0.474 nan 8.360 nan 0.000 0.477 56 E N 0.101 120.302 120.200 0.002 0.000 2.077 56 E HA -0.128 4.222 4.350 0.000 0.000 0.193 56 E C 2.104 178.703 176.600 -0.002 0.000 0.989 56 E CA 1.199 57.597 56.400 -0.003 0.000 0.800 56 E CB -0.439 29.259 29.700 -0.003 0.000 0.746 56 E HN 0.329 nan 8.360 nan 0.000 0.452 57 G N 0.549 109.352 108.800 0.004 0.000 2.404 57 G HA2 -0.230 3.730 3.960 0.000 0.000 0.215 57 G HA3 -0.230 3.730 3.960 0.000 0.000 0.215 57 G C 1.751 176.651 174.900 0.001 0.000 1.174 57 G CA 0.884 45.986 45.100 0.003 0.000 0.780 57 G HN 0.182 nan 8.290 nan 0.000 0.537 58 V N 1.691 121.608 119.914 0.005 0.000 2.332 58 V HA -0.116 4.004 4.120 0.000 0.000 0.248 58 V C 3.130 179.218 176.094 -0.010 0.000 1.055 58 V CA 2.042 64.344 62.300 0.002 0.000 1.038 58 V CB -1.081 30.749 31.823 0.012 0.000 0.651 58 V HN 0.445 nan 8.190 nan 0.000 0.450 59 G N -0.152 108.640 108.800 -0.014 0.000 2.418 59 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 59 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 59 G C 1.637 176.525 174.900 -0.021 0.000 1.158 59 G CA 0.812 45.898 45.100 -0.024 0.000 0.771 59 G HN 0.496 nan 8.290 nan 0.000 0.545 60 K N 0.711 121.102 120.400 -0.015 0.000 2.057 60 K HA 0.033 4.353 4.320 0.000 0.000 0.207 60 K C 2.957 179.549 176.600 -0.013 0.000 1.049 60 K CA 0.985 57.264 56.287 -0.013 0.000 0.931 60 K CB -0.274 32.221 32.500 -0.009 0.000 0.714 60 K HN 0.262 nan 8.250 nan 0.000 0.440 61 A N 1.955 124.767 122.820 -0.013 0.000 1.883 61 A HA -0.159 4.161 4.320 0.000 0.000 0.217 61 A C 2.207 179.782 177.584 -0.015 0.000 1.186 61 A CA 1.370 53.399 52.037 -0.013 0.000 0.624 61 A CB -0.766 18.225 19.000 -0.015 0.000 0.822 61 A HN 0.157 nan 8.150 nan 0.000 0.444 62 L N -1.385 119.827 121.223 -0.019 0.000 2.046 62 L HA -0.191 4.149 4.340 0.000 0.000 0.208 62 L C 2.608 179.465 176.870 -0.021 0.000 1.077 62 L CA 1.740 56.567 54.840 -0.022 0.000 0.747 62 L CB -0.488 41.550 42.059 -0.034 0.000 0.896 62 L HN 0.225 nan 8.230 nan 0.000 0.432 63 K N 0.647 121.034 120.400 -0.022 0.000 2.097 63 K HA -0.108 4.212 4.320 0.000 0.000 0.205 63 K C 1.751 178.343 176.600 -0.013 0.000 1.050 63 K CA 1.356 57.632 56.287 -0.019 0.000 0.938 63 K CB -0.326 32.162 32.500 -0.019 0.000 0.718 63 K HN 0.359 nan 8.250 nan 0.000 0.442 64 N N 0.093 118.786 118.700 -0.011 0.000 2.166 64 N HA -0.080 4.660 4.740 0.000 0.000 0.186 64 N C 0.322 175.828 175.510 -0.007 0.000 1.019 64 N CA 0.377 53.422 53.050 -0.008 0.000 0.856 64 N CB -0.172 38.310 38.487 -0.008 0.000 0.993 64 N HN 0.146 nan 8.380 nan 0.000 0.426 65 A N 0.742 123.557 122.820 -0.007 0.000 2.536 65 A HA 0.049 4.369 4.320 0.000 0.000 0.234 65 A C 1.273 178.856 177.584 -0.002 0.000 1.076 65 A CA 0.335 52.370 52.037 -0.005 0.000 0.769 65 A CB 0.183 19.180 19.000 -0.005 0.000 1.020 65 A HN 0.372 nan 8.150 nan 0.000 0.508 66 S N 0.004 115.704 115.700 0.001 0.000 2.503 66 S HA 0.123 4.593 4.470 0.000 0.000 0.215 66 S C 0.398 175.001 174.600 0.005 0.000 1.003 66 S CA 0.425 58.627 58.200 0.003 0.000 0.910 66 S CB -0.429 62.773 63.200 0.004 0.000 0.790 66 S HN 0.535 nan 8.310 nan 0.000 0.514 67 V N 4.293 124.211 119.914 0.007 0.000 2.572 67 V HA 0.165 4.285 4.120 0.000 0.000 0.291 67 V C 0.099 176.200 176.094 0.012 0.000 1.039 67 V CA -0.692 61.615 62.300 0.012 0.000 1.055 67 V CB -0.080 31.753 31.823 0.015 0.000 0.969 67 V HN 0.446 nan 8.190 nan 0.000 0.482 68 N N 3.867 122.577 118.700 0.016 0.000 2.492 68 N HA 0.025 4.765 4.740 0.000 0.000 0.260 68 N C 1.307 176.829 175.510 0.020 0.000 1.215 68 N CA -0.177 52.883 53.050 0.017 0.000 0.923 68 N CB 0.688 39.187 38.487 0.021 0.000 1.092 68 N HN 0.718 nan 8.380 nan 0.000 0.448 69 R N 1.914 122.421 120.500 0.011 0.000 2.127 69 R HA -0.202 4.138 4.340 0.000 0.000 0.238 69 R C 1.398 177.720 176.300 0.037 0.000 1.134 69 R CA 1.710 57.809 56.100 -0.002 0.000 0.975 69 R CB -0.200 30.075 30.300 -0.042 0.000 0.865 69 R HN 0.587 nan 8.270 nan 0.000 0.447 70 E N 1.006 121.245 120.200 0.064 0.000 2.209 70 E HA -0.199 4.151 4.350 0.000 0.000 0.196 70 E C 1.083 177.735 176.600 0.087 0.000 0.993 70 E CA 1.867 58.323 56.400 0.095 0.000 0.819 70 E CB -0.040 29.702 29.700 0.070 0.000 0.745 70 E HN 0.714 nan 8.360 nan 0.000 0.477 71 E N -0.659 119.582 120.200 0.068 0.000 2.478 71 E HA 0.114 4.464 4.350 0.000 0.000 0.194 71 E C -0.120 176.538 176.600 0.097 0.000 1.045 71 E CA -0.161 56.283 56.400 0.074 0.000 0.868 71 E CB 0.278 30.009 29.700 0.052 0.000 0.885 71 E HN 0.262 nan 8.360 nan 0.000 0.505 72 L N 0.753 122.030 121.223 0.089 0.000 2.325 72 L HA 0.361 4.701 4.340 0.000 0.000 0.279 72 L C -0.542 176.414 176.870 0.143 0.000 1.054 72 L CA -0.835 54.069 54.840 0.107 0.000 0.804 72 L CB 0.922 43.010 42.059 0.049 0.000 1.200 72 L HN -0.049 nan 8.230 nan 0.000 0.436 73 F N 4.395 124.381 119.950 0.061 0.000 2.366 73 F HA 0.476 5.004 4.527 0.000 0.000 0.366 73 F C -0.430 175.405 175.800 0.059 0.000 1.096 73 F CA -0.706 57.338 58.000 0.073 0.000 1.060 73 F CB 0.556 39.607 39.000 0.085 0.000 1.282 73 F HN 0.111 nan 8.300 nan 0.000 0.450 74 I N 4.639 125.173 120.570 -0.060 0.000 2.359 74 I HA 0.336 4.506 4.170 0.000 0.000 0.294 74 I C 0.097 176.214 176.117 0.001 0.000 0.987 74 I CA -0.364 60.937 61.300 0.002 0.000 1.225 74 I CB 1.295 39.246 38.000 -0.082 0.000 1.366 74 I HN 0.414 nan 8.210 nan 0.000 0.466 75 T N 4.527 119.152 114.554 0.119 0.000 2.824 75 T HA 0.539 4.889 4.350 0.000 0.000 0.282 75 T C 0.051 174.807 174.700 0.092 0.000 0.993 75 T CA -0.382 61.799 62.100 0.135 0.000 0.967 75 T CB 2.235 71.231 68.868 0.213 0.000 0.960 75 T HN 0.721 nan 8.240 nan 0.000 0.441 76 T N 2.127 116.749 114.554 0.114 0.000 2.838 76 T HA 0.675 5.025 4.350 0.000 0.000 0.292 76 T C -1.605 173.138 174.700 0.072 0.000 1.113 76 T CA -0.813 61.342 62.100 0.091 0.000 1.008 76 T CB 1.166 70.103 68.868 0.114 0.000 1.259 76 T HN 0.529 nan 8.240 nan 0.000 0.520 77 K N 1.313 121.692 120.400 -0.036 0.000 2.426 77 K HA 0.585 4.906 4.320 0.000 0.000 0.251 77 K C -1.397 175.146 176.600 -0.095 0.000 0.941 77 K CA -0.997 55.160 56.287 -0.218 0.000 0.808 77 K CB 2.249 34.489 32.500 -0.433 0.000 1.265 77 K HN 0.370 nan 8.250 nan 0.000 0.432 78 L N 2.990 124.025 121.223 -0.313 0.000 2.315 78 L HA 0.238 4.579 4.340 0.000 0.000 0.283 78 L C -0.346 176.681 176.870 0.261 0.000 1.089 78 L CA -0.052 54.771 54.840 -0.028 0.000 0.833 78 L CB 0.235 42.167 42.059 -0.211 0.000 1.170 78 L HN 0.650 nan 8.230 nan 0.000 0.442 79 W N 5.416 126.791 121.300 0.125 0.000 2.126 79 W HA 0.019 4.679 4.660 0.000 0.000 0.346 79 W C 0.752 177.354 176.519 0.137 0.000 1.279 79 W CA -0.733 56.690 57.345 0.130 0.000 1.259 79 W CB 0.833 30.321 29.460 0.045 0.000 1.133 79 W HN 0.710 nan 8.180 nan 0.000 0.592 80 N N 1.993 119.976 118.700 -1.195 0.000 2.091 80 N HA -0.271 4.470 4.740 0.000 0.000 0.193 80 N C 0.845 175.923 175.510 -0.720 0.000 1.021 80 N CA 2.421 54.810 53.050 -1.101 0.000 0.862 80 N CB -0.589 37.078 38.487 -1.365 0.000 1.018 80 N HN 0.436 nan 8.380 nan 0.000 0.429 81 D N -0.572 119.574 120.400 -0.423 0.000 2.336 81 D HA -0.017 4.623 4.640 0.000 0.000 0.229 81 D C -0.051 176.263 176.300 0.025 0.000 1.061 81 D CA 0.375 54.303 54.000 -0.120 0.000 0.875 81 D CB -0.105 40.711 40.800 0.027 0.000 0.904 81 D HN 0.122 nan 8.370 nan 0.000 0.525 82 D N -0.502 119.947 120.400 0.082 0.000 2.462 82 D HA 0.030 4.670 4.640 0.000 0.000 0.221 82 D C 1.076 177.535 176.300 0.265 0.000 1.173 82 D CA -0.157 53.952 54.000 0.182 0.000 0.831 82 D CB -0.226 40.709 40.800 0.226 0.000 1.001 82 D HN 0.470 nan 8.370 nan 0.000 0.499 83 H N 0.678 119.806 119.070 0.097 0.000 2.457 83 H HA -0.005 4.551 4.556 0.000 0.000 0.297 83 H C 1.319 176.706 175.328 0.099 0.000 1.092 83 H CA 0.719 56.844 56.048 0.127 0.000 1.309 83 H CB 0.634 30.500 29.762 0.174 0.000 1.382 83 H HN -0.062 nan 8.280 nan 0.000 0.535 84 K N 0.711 121.220 120.400 0.182 0.000 2.404 84 K HA 0.051 4.372 4.320 0.000 0.000 0.194 84 K C 0.535 177.169 176.600 0.057 0.000 1.023 84 K CA 0.198 56.516 56.287 0.051 0.000 1.094 84 K CB 0.568 33.037 32.500 -0.052 0.000 0.841 84 K HN 0.471 nan 8.250 nan 0.000 0.523 85 R N -0.063 120.497 120.500 0.099 0.000 2.647 85 R HA 0.194 4.534 4.340 0.000 0.000 0.295 85 R C -2.336 174.033 176.300 0.116 0.000 1.267 85 R CA -0.840 55.311 56.100 0.085 0.000 1.386 85 R CB 0.161 30.505 30.300 0.073 0.000 1.309 85 R HN -0.186 nan 8.270 nan 0.000 0.692 86 P HA -0.207 nan 4.420 nan 0.000 0.218 86 P C 1.046 178.429 177.300 0.138 0.000 1.148 86 P CA 0.980 64.192 63.100 0.187 0.000 0.822 86 P CB 0.253 32.069 31.700 0.193 0.000 0.784 87 R N 0.629 121.172 120.500 0.072 0.000 2.073 87 R HA -0.149 4.191 4.340 0.000 0.000 0.234 87 R C 2.585 178.898 176.300 0.022 0.000 1.134 87 R CA 1.723 57.837 56.100 0.024 0.000 0.952 87 R CB -0.626 29.680 30.300 0.009 0.000 0.850 87 R HN 0.124 nan 8.270 nan 0.000 0.433 88 E N -0.189 120.036 120.200 0.041 0.000 2.051 88 E HA -0.227 4.123 4.350 0.000 0.000 0.192 88 E C 1.778 178.411 176.600 0.054 0.000 0.991 88 E CA 1.328 57.752 56.400 0.039 0.000 0.799 88 E CB -0.168 29.560 29.700 0.047 0.000 0.748 88 E HN 0.462 nan 8.360 nan 0.000 0.449 89 A N 1.187 124.067 122.820 0.101 0.000 1.908 89 A HA -0.189 4.131 4.320 0.000 0.000 0.218 89 A C 2.160 179.812 177.584 0.114 0.000 1.181 89 A CA 1.516 53.641 52.037 0.147 0.000 0.627 89 A CB -0.692 18.453 19.000 0.241 0.000 0.818 89 A HN 0.402 nan 8.150 nan 0.000 0.445 90 L N -0.273 120.972 121.223 0.036 0.000 2.056 90 L HA -0.035 4.305 4.340 0.000 0.000 0.207 90 L C 2.264 179.055 176.870 -0.132 0.000 1.078 90 L CA 1.561 56.281 54.840 -0.199 0.000 0.749 90 L CB -0.555 41.230 42.059 -0.457 0.000 0.901 90 L HN 0.400 nan 8.230 nan 0.000 0.433 91 L N -0.580 120.598 121.223 -0.075 0.000 2.083 91 L HA -0.214 4.126 4.340 0.000 0.000 0.209 91 L C 2.350 179.199 176.870 -0.035 0.000 1.083 91 L CA 1.440 56.246 54.840 -0.056 0.000 0.752 91 L CB -0.835 41.204 42.059 -0.033 0.000 0.899 91 L HN 0.334 nan 8.230 nan 0.000 0.433 92 D N -0.174 120.221 120.400 -0.009 0.000 2.084 92 D HA -0.157 4.483 4.640 0.000 0.000 0.194 92 D C 2.318 178.616 176.300 -0.004 0.000 0.990 92 D CA 1.535 55.537 54.000 0.004 0.000 0.826 92 D CB 0.131 40.948 40.800 0.029 0.000 0.971 92 D HN 0.087 nan 8.370 nan 0.000 0.453 93 S N -0.314 115.386 115.700 0.001 0.000 2.368 93 S HA -0.089 4.381 4.470 0.000 0.000 0.225 93 S C 2.179 176.755 174.600 -0.039 0.000 1.030 93 S CA 0.587 58.786 58.200 -0.003 0.000 0.999 93 S CB -0.237 62.982 63.200 0.032 0.000 0.844 93 S HN 0.298 nan 8.310 nan 0.000 0.459 94 L N 1.169 122.349 121.223 -0.072 0.000 2.083 94 L HA -0.142 4.198 4.340 0.000 0.000 0.209 94 L C 2.538 179.370 176.870 -0.064 0.000 1.083 94 L CA 1.297 56.084 54.840 -0.088 0.000 0.752 94 L CB -0.443 41.553 42.059 -0.105 0.000 0.899 94 L HN 0.285 nan 8.230 nan 0.000 0.433 95 K N 0.740 121.112 120.400 -0.046 0.000 2.032 95 K HA -0.217 4.103 4.320 0.000 0.000 0.209 95 K C 2.136 178.718 176.600 -0.030 0.000 1.048 95 K CA 1.578 57.845 56.287 -0.034 0.000 0.927 95 K CB 0.062 32.548 32.500 -0.023 0.000 0.712 95 K HN 0.166 nan 8.250 nan 0.000 0.441 96 K N 0.368 120.754 120.400 -0.025 0.000 2.097 96 K HA -0.086 4.234 4.320 0.000 0.000 0.206 96 K C 1.982 178.567 176.600 -0.025 0.000 1.049 96 K CA 1.268 57.544 56.287 -0.019 0.000 0.933 96 K CB -0.050 32.443 32.500 -0.011 0.000 0.717 96 K HN 0.172 nan 8.250 nan 0.000 0.442 97 L N 0.802 122.004 121.223 -0.036 0.000 2.478 97 L HA -0.050 4.290 4.340 0.000 0.000 0.223 97 L C 0.144 176.979 176.870 -0.059 0.000 1.140 97 L CA 0.361 55.173 54.840 -0.047 0.000 0.842 97 L CB -0.327 41.695 42.059 -0.062 0.000 0.953 97 L HN 0.276 nan 8.230 nan 0.000 0.452 98 Q N 0.430 120.196 119.800 -0.056 0.000 2.463 98 Q HA -0.173 4.167 4.340 0.000 0.000 0.299 98 Q C -0.818 175.132 176.000 -0.082 0.000 1.353 98 Q CA 0.414 56.183 55.803 -0.057 0.000 0.828 98 Q CB -1.669 27.043 28.738 -0.044 0.000 1.157 98 Q HN 0.449 nan 8.270 nan 0.000 0.436 99 L N -0.917 120.241 121.223 -0.107 0.000 2.354 99 L HA 0.394 4.735 4.340 0.000 0.000 0.264 99 L C 0.875 177.661 176.870 -0.140 0.000 1.008 99 L CA -0.986 53.754 54.840 -0.167 0.000 0.819 99 L CB 1.365 43.273 42.059 -0.251 0.000 1.339 99 L HN -0.020 nan 8.230 nan 0.000 0.420 100 D N 0.060 120.378 120.400 -0.137 0.000 2.305 100 D HA 0.026 4.666 4.640 0.000 0.000 0.206 100 D C -0.519 175.805 176.300 0.040 0.000 0.974 100 D CA 1.292 55.282 54.000 -0.017 0.000 0.871 100 D CB 0.431 41.282 40.800 0.085 0.000 0.947 100 D HN 0.432 nan 8.370 nan 0.000 0.516 101 Y N -1.351 118.897 120.300 -0.087 0.000 2.656 101 Y HA 0.560 5.110 4.550 0.000 0.000 0.334 101 Y C -1.744 174.081 175.900 -0.125 0.000 1.179 101 Y CA -1.633 56.400 58.100 -0.111 0.000 1.050 101 Y CB 0.785 39.184 38.460 -0.101 0.000 1.308 101 Y HN -0.275 nan 8.280 nan 0.000 0.456 102 I N 2.451 122.992 120.570 -0.048 0.000 2.441 102 I HA 0.372 4.542 4.170 0.000 0.000 0.295 102 I C 0.395 176.508 176.117 -0.006 0.000 0.994 102 I CA -0.259 60.963 61.300 -0.130 0.000 1.144 102 I CB 1.589 39.519 38.000 -0.118 0.000 1.314 102 I HN 0.865 nan 8.210 nan 0.000 0.445 103 D N 5.201 125.493 120.400 -0.181 0.000 2.144 103 D HA -0.034 4.606 4.640 0.000 0.000 0.200 103 D C 0.016 176.126 176.300 -0.316 0.000 0.978 103 D CA 1.404 55.173 54.000 -0.383 0.000 0.833 103 D CB 0.319 40.449 40.800 -1.116 0.000 0.961 103 D HN 0.212 nan 8.370 nan 0.000 0.470 104 L N -0.080 121.053 121.223 -0.150 0.000 2.470 104 L HA 0.307 4.647 4.340 0.000 0.000 0.268 104 L C -1.952 175.033 176.870 0.192 0.000 0.964 104 L CA -0.910 53.992 54.840 0.104 0.000 0.839 104 L CB 2.144 44.394 42.059 0.318 0.000 1.276 104 L HN -0.222 nan 8.230 nan 0.000 0.403 105 Y N 5.485 125.804 120.300 0.032 0.000 2.328 105 Y HA 0.731 5.282 4.550 0.000 0.000 0.333 105 Y C -1.435 174.497 175.900 0.053 0.000 0.958 105 Y CA -1.093 57.021 58.100 0.024 0.000 1.167 105 Y CB 1.277 39.743 38.460 0.010 0.000 1.151 105 Y HN 0.559 nan 8.280 nan 0.000 0.470 106 L N 6.514 127.627 121.223 -0.184 0.000 2.334 106 L HA 0.523 4.863 4.340 0.000 0.000 0.276 106 L C -0.126 176.537 176.870 -0.344 0.000 1.014 106 L CA -1.039 53.679 54.840 -0.203 0.000 0.815 106 L CB 2.022 43.986 42.059 -0.158 0.000 1.268 106 L HN 0.602 nan 8.230 nan 0.000 0.428 107 M N 1.965 121.428 119.600 -0.227 0.000 2.184 107 M HA 0.085 4.565 4.480 0.000 0.000 0.351 107 M C 1.056 177.319 176.300 -0.062 0.000 1.395 107 M CA 0.148 55.367 55.300 -0.135 0.000 1.117 107 M CB 0.595 33.146 32.600 -0.080 0.000 1.708 107 M HN 0.627 nan 8.290 nan 0.000 0.468 108 H N 4.203 123.224 119.070 -0.081 0.000 2.319 108 H HA -0.074 4.482 4.556 0.000 0.000 0.299 108 H C -0.821 174.275 175.328 -0.386 0.000 1.092 108 H CA 1.717 57.657 56.048 -0.180 0.000 1.302 108 H CB 0.461 30.272 29.762 0.082 0.000 1.373 108 H HN 0.672 nan 8.280 nan 0.000 0.497 109 W N -1.774 119.648 121.300 0.203 0.000 3.167 109 W HA 0.231 4.891 4.660 0.000 0.000 0.324 109 W C -1.824 174.750 176.519 0.092 0.000 1.230 109 W CA -1.775 55.632 57.345 0.104 0.000 1.184 109 W CB 1.379 30.854 29.460 0.024 0.000 1.414 109 W HN -0.160 nan 8.180 nan 0.000 0.551 110 P HA -0.071 nan 4.420 nan 0.000 0.218 110 P C 0.459 177.677 177.300 -0.136 0.000 1.152 110 P CA 1.038 63.821 63.100 -0.528 0.000 0.826 110 P CB 0.730 31.277 31.700 -1.921 0.000 0.790 111 V N 1.043 120.897 119.914 -0.099 0.000 5.915 111 V HA -0.141 3.979 4.120 0.000 0.000 0.250 111 V C -0.941 175.127 176.094 -0.042 0.000 0.647 111 V CA 0.456 62.697 62.300 -0.098 0.000 0.573 111 V CB -2.244 29.467 31.823 -0.187 0.000 0.266 111 V HN 0.276 nan 8.190 nan 0.000 0.580 112 P HA -0.152 nan 4.420 nan 0.000 0.223 112 P C 1.492 178.822 177.300 0.051 0.000 1.144 112 P CA 1.859 65.019 63.100 0.100 0.000 0.783 112 P CB 0.339 32.128 31.700 0.149 0.000 0.771 113 A N -0.094 122.709 122.820 -0.029 0.000 2.015 113 A HA -0.097 4.223 4.320 0.000 0.000 0.219 113 A C 2.157 179.676 177.584 -0.110 0.000 1.163 113 A CA 1.140 53.139 52.037 -0.064 0.000 0.646 113 A CB -0.932 18.009 19.000 -0.098 0.000 0.806 113 A HN 0.070 nan 8.150 nan 0.000 0.448 114 I N -1.282 119.193 120.570 -0.158 0.000 2.731 114 I HA -0.006 4.165 4.170 0.000 0.000 0.260 114 I C 0.584 176.480 176.117 -0.368 0.000 1.138 114 I CA 1.100 62.217 61.300 -0.305 0.000 1.461 114 I CB -1.217 36.559 38.000 -0.372 0.000 1.128 114 I HN 0.425 nan 8.210 nan 0.000 0.438 115 D N 0.966 121.293 120.400 -0.121 0.000 2.718 115 D HA -0.257 4.383 4.640 0.000 0.000 0.242 115 D C 0.483 176.796 176.300 0.023 0.000 1.123 115 D CA 0.625 54.611 54.000 -0.024 0.000 0.690 115 D CB -1.553 39.227 40.800 -0.034 0.000 1.059 115 D HN 0.602 nan 8.370 nan 0.000 0.429 116 H N -1.085 118.058 119.070 0.122 0.000 2.785 116 H HA 0.134 4.690 4.556 0.000 0.000 0.268 116 H C 1.156 176.592 175.328 0.180 0.000 1.153 116 H CA 0.074 56.197 56.048 0.123 0.000 1.111 116 H CB 0.253 30.119 29.762 0.173 0.000 1.633 116 H HN 0.476 nan 8.280 nan 0.000 0.576 117 Y N -1.502 118.947 120.300 0.248 0.000 2.373 117 Y HA -0.065 4.485 4.550 0.000 0.000 0.293 117 Y C 1.770 177.744 175.900 0.124 0.000 1.129 117 Y CA 0.352 58.495 58.100 0.073 0.000 1.226 117 Y CB -0.746 37.759 38.460 0.075 0.000 1.000 117 Y HN -0.065 nan 8.280 nan 0.000 0.549 118 V N 1.108 120.928 119.914 -0.156 0.000 2.358 118 V HA -0.233 3.887 4.120 0.000 0.000 0.246 118 V C 2.155 178.321 176.094 0.119 0.000 1.047 118 V CA 2.225 64.528 62.300 0.005 0.000 1.035 118 V CB -0.501 31.250 31.823 -0.121 0.000 0.658 118 V HN 0.343 nan 8.190 nan 0.000 0.452 119 E N 0.539 120.781 120.200 0.069 0.000 2.077 119 E HA -0.158 4.192 4.350 0.000 0.000 0.193 119 E C 2.266 178.924 176.600 0.095 0.000 0.989 119 E CA 1.482 57.920 56.400 0.065 0.000 0.800 119 E CB -0.570 29.141 29.700 0.019 0.000 0.746 119 E HN 0.579 nan 8.360 nan 0.000 0.452 120 A N 0.795 123.680 122.820 0.108 0.000 1.908 120 A HA -0.207 4.113 4.320 0.000 0.000 0.218 120 A C 2.039 179.730 177.584 0.178 0.000 1.181 120 A CA 1.330 53.416 52.037 0.080 0.000 0.627 120 A CB -1.103 17.803 19.000 -0.157 0.000 0.818 120 A HN 0.576 nan 8.150 nan 0.000 0.445 121 W N 0.775 122.075 121.300 -0.000 0.000 2.358 121 W HA -0.169 4.491 4.660 0.000 0.000 0.303 121 W C 1.954 178.486 176.519 0.023 0.000 1.208 121 W CA 1.730 59.083 57.345 0.014 0.000 1.274 121 W CB -0.107 29.386 29.460 0.054 0.000 1.138 121 W HN 0.322 nan 8.180 nan 0.000 0.515 122 K N -0.258 120.206 120.400 0.107 0.000 2.103 122 K HA -0.152 4.169 4.320 0.000 0.000 0.207 122 K C 2.255 178.812 176.600 -0.071 0.000 1.048 122 K CA 1.513 57.786 56.287 -0.024 0.000 0.930 122 K CB -0.845 31.675 32.500 0.034 0.000 0.716 122 K HN 0.213 nan 8.250 nan 0.000 0.444 123 G N 1.032 109.822 108.800 -0.015 0.000 2.402 123 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 123 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 123 G C 1.459 176.333 174.900 -0.043 0.000 1.162 123 G CA 0.628 45.721 45.100 -0.012 0.000 0.777 123 G HN 0.141 nan 8.290 nan 0.000 0.539 124 M N -0.066 119.494 119.600 -0.068 0.000 2.229 124 M HA 0.118 4.599 4.480 0.000 0.000 0.264 124 M C 2.468 178.615 176.300 -0.255 0.000 1.063 124 M CA 0.927 56.169 55.300 -0.098 0.000 1.114 124 M CB -0.263 32.282 32.600 -0.091 0.000 1.387 124 M HN 0.171 nan 8.290 nan 0.000 0.420 125 I N 0.033 120.364 120.570 -0.399 0.000 2.226 125 I HA -0.268 3.902 4.170 0.000 0.000 0.245 125 I C 2.424 178.424 176.117 -0.194 0.000 1.100 125 I CA 1.110 62.188 61.300 -0.369 0.000 1.374 125 I CB -0.384 37.389 38.000 -0.378 0.000 1.057 125 I HN 0.266 nan 8.210 nan 0.000 0.413 126 E N 0.645 120.761 120.200 -0.139 0.000 2.106 126 E HA -0.143 4.207 4.350 0.000 0.000 0.192 126 E C 2.324 178.876 176.600 -0.080 0.000 0.984 126 E CA 1.087 57.434 56.400 -0.089 0.000 0.806 126 E CB -0.295 29.369 29.700 -0.062 0.000 0.750 126 E HN 0.503 nan 8.360 nan 0.000 0.458 127 L N 0.744 121.919 121.223 -0.080 0.000 2.201 127 L HA -0.169 4.171 4.340 0.000 0.000 0.212 127 L C 2.757 179.578 176.870 -0.081 0.000 1.105 127 L CA 1.036 55.832 54.840 -0.074 0.000 0.775 127 L CB -0.308 41.709 42.059 -0.070 0.000 0.913 127 L HN 0.153 nan 8.230 nan 0.000 0.440 128 Q N 0.584 120.327 119.800 -0.095 0.000 2.083 128 Q HA -0.190 4.151 4.340 0.000 0.000 0.198 128 Q C 2.118 178.070 176.000 -0.081 0.000 0.969 128 Q CA 1.231 56.980 55.803 -0.089 0.000 0.838 128 Q CB 0.155 28.826 28.738 -0.112 0.000 0.900 128 Q HN 0.387 nan 8.270 nan 0.000 0.436 129 K N 0.501 120.851 120.400 -0.082 0.000 2.152 129 K HA -0.196 4.124 4.320 0.000 0.000 0.206 129 K C 1.882 178.446 176.600 -0.060 0.000 1.048 129 K CA 1.438 57.685 56.287 -0.067 0.000 0.933 129 K CB -0.052 32.410 32.500 -0.062 0.000 0.721 129 K HN 0.330 nan 8.250 nan 0.000 0.447 130 E N -0.179 119.985 120.200 -0.060 0.000 2.427 130 E HA -0.104 4.246 4.350 0.000 0.000 0.196 130 E C 0.807 177.374 176.600 -0.055 0.000 1.028 130 E CA 0.656 57.024 56.400 -0.052 0.000 0.864 130 E CB 0.159 29.830 29.700 -0.049 0.000 0.813 130 E HN 0.424 nan 8.360 nan 0.000 0.514 131 G N 0.659 109.420 108.800 -0.065 0.000 2.175 131 G HA2 -0.276 3.685 3.960 0.000 0.000 0.244 131 G HA3 -0.276 3.685 3.960 0.000 0.000 0.244 131 G C 0.835 175.701 174.900 -0.056 0.000 0.982 131 G CA 0.378 45.433 45.100 -0.076 0.000 0.641 131 G HN 0.305 nan 8.290 nan 0.000 0.527 132 L N -0.150 121.045 121.223 -0.048 0.000 2.376 132 L HA 0.347 4.687 4.340 0.000 0.000 0.219 132 L C 1.111 177.964 176.870 -0.029 0.000 1.133 132 L CA 0.871 55.690 54.840 -0.035 0.000 0.816 132 L CB -0.053 41.958 42.059 -0.080 0.000 0.933 132 L HN 0.325 nan 8.230 nan 0.000 0.449 133 I N -1.594 118.950 120.570 -0.042 0.000 2.582 133 I HA 0.194 4.364 4.170 0.000 0.000 0.292 133 I C 0.357 176.458 176.117 -0.026 0.000 1.066 133 I CA -0.664 60.622 61.300 -0.023 0.000 1.053 133 I CB 2.255 40.236 38.000 -0.031 0.000 1.241 133 I HN -0.223 nan 8.210 nan 0.000 0.421 134 K N 1.951 122.345 120.400 -0.010 0.000 2.029 134 K HA 0.243 4.563 4.320 0.000 0.000 0.205 134 K C 0.324 176.924 176.600 -0.000 0.000 1.042 134 K CA 0.874 57.135 56.287 -0.043 0.000 0.949 134 K CB 0.069 32.531 32.500 -0.063 0.000 0.740 134 K HN 0.524 nan 8.250 nan 0.000 0.442 135 S N 0.774 116.499 115.700 0.042 0.000 2.536 135 S HA 0.582 5.052 4.470 0.000 0.000 0.298 135 S C -0.075 174.591 174.600 0.111 0.000 1.083 135 S CA -0.866 57.389 58.200 0.092 0.000 0.995 135 S CB 1.735 65.039 63.200 0.174 0.000 1.058 135 S HN 0.243 nan 8.310 nan 0.000 0.488 136 I N -0.462 120.174 120.570 0.111 0.000 2.569 136 I HA 1.017 5.187 4.170 0.000 0.000 0.296 136 I C 0.185 176.491 176.117 0.315 0.000 1.028 136 I CA -0.721 60.668 61.300 0.147 0.000 1.082 136 I CB 1.769 39.706 38.000 -0.105 0.000 1.264 136 I HN 0.721 nan 8.210 nan 0.000 0.429 137 G N 3.791 112.782 108.800 0.319 0.000 2.782 137 G HA2 0.737 4.698 3.960 0.000 0.000 0.304 137 G HA3 0.737 4.698 3.960 0.000 0.000 0.304 137 G C -1.091 173.791 174.900 -0.030 0.000 1.315 137 G CA -0.240 44.972 45.100 0.186 0.000 0.791 137 G HN 1.071 nan 8.290 nan 0.000 0.519 138 V N -3.888 115.871 119.914 -0.258 0.000 3.182 138 V HA 0.861 4.981 4.120 0.000 0.000 0.308 138 V C -0.721 175.223 176.094 -0.251 0.000 1.240 138 V CA -1.116 60.915 62.300 -0.448 0.000 1.063 138 V CB 1.354 32.440 31.823 -1.228 0.000 1.076 138 V HN 1.053 nan 8.190 nan 0.000 0.446 139 C N 1.735 120.919 119.300 -0.193 0.000 2.634 139 C HA 0.654 5.114 4.460 0.000 0.000 0.313 139 C C 0.339 175.309 174.990 -0.033 0.000 1.198 139 C CA -0.293 58.648 59.018 -0.127 0.000 1.605 139 C CB 0.947 28.505 27.740 -0.303 0.000 2.196 139 C HN 1.099 nan 8.230 nan 0.000 0.486 140 N N 0.390 119.098 118.700 0.013 0.000 2.721 140 N HA -0.193 4.547 4.740 0.000 0.000 0.249 140 N C -0.930 174.680 175.510 0.165 0.000 1.072 140 N CA 0.892 53.970 53.050 0.047 0.000 0.710 140 N CB -0.972 37.322 38.487 -0.321 0.000 0.993 140 N HN 0.621 nan 8.380 nan 0.000 0.547 141 F N 1.168 121.067 119.950 -0.085 0.000 2.408 141 F HA 0.307 4.834 4.527 0.000 0.000 0.344 141 F C 1.312 177.092 175.800 -0.033 0.000 1.112 141 F CA -0.402 57.547 58.000 -0.085 0.000 1.096 141 F CB 0.989 39.873 39.000 -0.193 0.000 1.129 141 F HN -0.117 nan 8.300 nan 0.000 0.486 142 Q N 3.368 123.212 119.800 0.072 0.000 2.199 142 Q HA 0.315 4.655 4.340 0.000 0.000 0.232 142 Q C 1.644 177.402 176.000 -0.403 0.000 0.969 142 Q CA -0.502 55.188 55.803 -0.188 0.000 0.925 142 Q CB 1.451 30.006 28.738 -0.306 0.000 1.198 142 Q HN 0.699 nan 8.270 nan 0.000 0.494 143 I N 1.113 121.394 120.570 -0.481 0.000 2.145 143 I HA -0.371 3.799 4.170 0.000 0.000 0.244 143 I C 2.289 178.001 176.117 -0.674 0.000 1.075 143 I CA 1.629 62.402 61.300 -0.878 0.000 1.332 143 I CB -0.473 36.935 38.000 -0.986 0.000 1.033 143 I HN 0.670 nan 8.210 nan 0.000 0.410 144 H N -0.052 118.701 119.070 -0.529 0.000 2.457 144 H HA -0.143 4.414 4.556 0.000 0.000 0.294 144 H C 1.837 177.008 175.328 -0.262 0.000 1.064 144 H CA 1.694 57.516 56.048 -0.376 0.000 1.330 144 H CB -1.020 28.542 29.762 -0.334 0.000 1.395 144 H HN 0.536 nan 8.280 nan 0.000 0.541 145 H N 0.648 119.284 119.070 -0.723 0.000 2.363 145 H HA 0.059 4.615 4.556 0.000 0.000 0.301 145 H C 2.594 177.871 175.328 -0.085 0.000 1.074 145 H CA 1.078 56.797 56.048 -0.548 0.000 1.354 145 H CB 0.300 29.354 29.762 -1.179 0.000 1.397 145 H HN 0.158 nan 8.280 nan 0.000 0.516 146 L N 0.557 121.786 121.223 0.010 0.000 2.046 146 L HA -0.217 4.123 4.340 0.000 0.000 0.208 146 L C 2.393 179.302 176.870 0.064 0.000 1.077 146 L CA 1.294 56.164 54.840 0.049 0.000 0.747 146 L CB -0.447 41.581 42.059 -0.052 0.000 0.896 146 L HN 0.352 nan 8.230 nan 0.000 0.432 147 Q N -0.327 119.460 119.800 -0.022 0.000 2.135 147 Q HA -0.271 4.069 4.340 0.000 0.000 0.204 147 Q C 2.278 178.351 176.000 0.121 0.000 0.981 147 Q CA 1.665 57.521 55.803 0.089 0.000 0.856 147 Q CB -0.204 28.558 28.738 0.039 0.000 0.902 147 Q HN 0.300 nan 8.270 nan 0.000 0.425 148 R N 0.971 121.549 120.500 0.129 0.000 2.073 148 R HA -0.109 4.231 4.340 0.000 0.000 0.234 148 R C 2.018 178.417 176.300 0.165 0.000 1.134 148 R CA 1.252 57.450 56.100 0.163 0.000 0.952 148 R CB -0.392 30.060 30.300 0.253 0.000 0.850 148 R HN 0.212 nan 8.270 nan 0.000 0.433 149 L N -0.008 121.323 121.223 0.181 0.000 2.046 149 L HA -0.178 4.162 4.340 0.000 0.000 0.208 149 L C 2.410 179.378 176.870 0.164 0.000 1.077 149 L CA 1.506 56.413 54.840 0.111 0.000 0.747 149 L CB -0.462 41.475 42.059 -0.204 0.000 0.896 149 L HN 0.273 nan 8.230 nan 0.000 0.432 150 I N -0.368 120.296 120.570 0.156 0.000 2.202 150 I HA -0.277 3.893 4.170 0.000 0.000 0.242 150 I C 2.155 178.372 176.117 0.167 0.000 1.091 150 I CA 1.181 62.594 61.300 0.187 0.000 1.368 150 I CB -0.453 37.670 38.000 0.205 0.000 1.058 150 I HN 0.252 nan 8.210 nan 0.000 0.410 151 D N 0.880 121.368 120.400 0.148 0.000 2.117 151 D HA -0.170 4.470 4.640 0.000 0.000 0.197 151 D C 2.032 178.399 176.300 0.113 0.000 0.987 151 D CA 1.317 55.390 54.000 0.122 0.000 0.829 151 D CB -0.164 40.701 40.800 0.108 0.000 0.961 151 D HN 0.458 nan 8.370 nan 0.000 0.460 152 E N -0.687 119.586 120.200 0.122 0.000 2.385 152 E HA -0.028 4.322 4.350 0.000 0.000 0.194 152 E C 1.606 178.285 176.600 0.131 0.000 1.013 152 E CA 0.969 57.436 56.400 0.111 0.000 0.866 152 E CB 0.383 30.139 29.700 0.093 0.000 0.832 152 E HN 0.334 nan 8.360 nan 0.000 0.500 153 T N -4.712 109.950 114.554 0.180 0.000 2.969 153 T HA 0.277 4.627 4.350 0.000 0.000 0.258 153 T C 1.548 176.346 174.700 0.162 0.000 0.962 153 T CA 0.513 62.724 62.100 0.185 0.000 0.903 153 T CB 0.928 69.974 68.868 0.296 0.000 1.177 153 T HN 0.169 nan 8.240 nan 0.000 0.511 154 G N 1.127 110.031 108.800 0.173 0.000 2.184 154 G HA2 -0.224 3.736 3.960 0.000 0.000 0.264 154 G HA3 -0.224 3.736 3.960 0.000 0.000 0.264 154 G C 0.039 175.042 174.900 0.172 0.000 0.975 154 G CA 0.219 45.407 45.100 0.146 0.000 0.642 154 G HN 0.867 nan 8.290 nan 0.000 0.536 155 V N 1.580 121.648 119.914 0.256 0.000 2.384 155 V HA 0.604 4.725 4.120 0.000 0.000 0.287 155 V C 0.491 176.865 176.094 0.466 0.000 1.020 155 V CA -0.151 62.329 62.300 0.300 0.000 0.850 155 V CB 1.679 33.626 31.823 0.206 0.000 0.987 155 V HN 0.265 nan 8.190 nan 0.000 0.436 156 T N 7.498 122.250 114.554 0.330 0.000 2.837 156 T HA 0.421 4.771 4.350 0.000 0.000 0.285 156 T C -2.450 172.453 174.700 0.338 0.000 0.984 156 T CA -1.081 61.187 62.100 0.281 0.000 1.049 156 T CB 1.536 70.520 68.868 0.193 0.000 0.947 156 T HN 0.427 nan 8.240 nan 0.000 0.472 157 P HA 0.077 nan 4.420 nan 0.000 0.269 157 P C 0.971 178.373 177.300 0.171 0.000 1.209 157 P CA -0.374 62.852 63.100 0.210 0.000 0.776 157 P CB 0.457 32.051 31.700 -0.176 0.000 0.876 158 V N 0.153 120.175 119.914 0.181 0.000 3.506 158 V HA 0.239 4.359 4.120 0.000 0.000 0.263 158 V C 0.643 176.796 176.094 0.099 0.000 1.203 158 V CA 0.996 63.374 62.300 0.130 0.000 1.133 158 V CB -0.320 31.581 31.823 0.130 0.000 0.802 158 V HN 0.290 nan 8.190 nan 0.000 0.459 159 I N 1.761 122.383 120.570 0.087 0.000 2.686 159 I HA 0.546 4.716 4.170 0.000 0.000 0.295 159 I C -1.426 174.695 176.117 0.006 0.000 1.114 159 I CA -0.211 61.122 61.300 0.055 0.000 1.038 159 I CB 2.046 40.091 38.000 0.075 0.000 1.238 159 I HN 0.210 nan 8.210 nan 0.000 0.420 160 N N 5.060 123.768 118.700 0.012 0.000 2.576 160 N HA 0.172 4.912 4.740 0.000 0.000 0.269 160 N C -0.917 174.612 175.510 0.032 0.000 1.058 160 N CA -0.350 52.697 53.050 -0.005 0.000 0.860 160 N CB 1.477 39.984 38.487 0.033 0.000 1.249 160 N HN 0.564 nan 8.380 nan 0.000 0.525 161 Q N 4.658 124.483 119.800 0.042 0.000 2.337 161 Q HA 0.420 4.760 4.340 0.000 0.000 0.255 161 Q C -0.380 175.774 176.000 0.256 0.000 0.997 161 Q CA -0.409 55.474 55.803 0.133 0.000 0.925 161 Q CB 0.412 29.218 28.738 0.113 0.000 1.212 161 Q HN 0.719 nan 8.270 nan 0.000 0.436 162 I N -0.341 120.354 120.570 0.209 0.000 3.042 162 I HA 0.532 4.702 4.170 0.000 0.000 0.310 162 I C -0.508 175.352 176.117 -0.429 0.000 1.117 162 I CA -1.243 60.101 61.300 0.074 0.000 1.003 162 I CB 1.976 39.978 38.000 0.004 0.000 1.228 162 I HN 0.454 nan 8.210 nan 0.000 0.443 163 E N 3.641 123.277 120.200 -0.941 0.000 2.351 163 E HA 0.325 4.675 4.350 0.000 0.000 0.266 163 E C -1.572 174.702 176.600 -0.543 0.000 1.031 163 E CA -0.093 55.568 56.400 -1.233 0.000 0.911 163 E CB 0.868 29.888 29.700 -1.133 0.000 0.986 163 E HN 0.603 nan 8.360 nan 0.000 0.446 164 L N 5.784 126.789 121.223 -0.362 0.000 2.562 164 L HA 0.386 4.726 4.340 0.000 0.000 0.266 164 L C -1.544 175.370 176.870 0.074 0.000 0.949 164 L CA -0.513 54.202 54.840 -0.208 0.000 0.879 164 L CB 1.436 43.460 42.059 -0.059 0.000 1.278 164 L HN 0.817 nan 8.230 nan 0.000 0.404 165 H N 1.606 120.805 119.070 0.216 0.000 2.918 165 H HA 0.518 5.074 4.556 0.000 0.000 0.303 165 H C -2.809 172.555 175.328 0.060 0.000 1.380 165 H CA -1.763 54.443 56.048 0.264 0.000 1.134 165 H CB 0.350 30.180 29.762 0.113 0.000 1.842 165 H HN 0.064 nan 8.280 nan 0.000 0.533 166 P HA -0.070 nan 4.420 nan 0.000 0.221 166 P C 0.851 178.100 177.300 -0.085 0.000 1.145 166 P CA 1.293 64.174 63.100 -0.366 0.000 0.795 166 P CB 0.283 31.695 31.700 -0.481 0.000 0.775 167 L N -2.738 118.599 121.223 0.190 0.000 2.567 167 L HA 0.225 4.566 4.340 0.000 0.000 0.225 167 L C 1.226 178.137 176.870 0.068 0.000 1.119 167 L CA 0.349 55.268 54.840 0.132 0.000 0.871 167 L CB -0.051 42.098 42.059 0.149 0.000 1.036 167 L HN 0.045 nan 8.230 nan 0.000 0.459 168 M N -0.104 119.438 119.600 -0.097 0.000 2.167 168 M HA 0.144 4.624 4.480 0.000 0.000 0.218 168 M C -0.239 175.955 176.300 -0.177 0.000 0.968 168 M CA -0.087 55.105 55.300 -0.179 0.000 1.004 168 M CB 1.012 33.452 32.600 -0.267 0.000 2.485 168 M HN -0.019 nan 8.290 nan 0.000 0.404 169 Q N 1.313 121.110 119.800 -0.005 0.000 2.482 169 Q HA 0.073 4.413 4.340 0.000 0.000 0.209 169 Q C -0.123 175.935 176.000 0.097 0.000 0.961 169 Q CA 0.241 56.124 55.803 0.134 0.000 0.945 169 Q CB 0.247 29.130 28.738 0.241 0.000 1.012 169 Q HN 0.650 nan 8.270 nan 0.000 0.515 170 Q N 0.342 120.162 119.800 0.033 0.000 2.423 170 Q HA -0.263 4.077 4.340 0.000 0.000 0.332 170 Q C 0.426 176.497 176.000 0.119 0.000 1.355 170 Q CA 0.360 56.193 55.803 0.049 0.000 0.947 170 Q CB -0.733 28.016 28.738 0.018 0.000 1.189 170 Q HN 0.431 nan 8.270 nan 0.000 0.418 171 R N 0.727 121.292 120.500 0.108 0.000 2.091 171 R HA -0.181 4.159 4.340 0.000 0.000 0.238 171 R C 2.076 178.438 176.300 0.103 0.000 1.136 171 R CA 1.889 58.053 56.100 0.106 0.000 0.959 171 R CB -0.195 30.148 30.300 0.071 0.000 0.856 171 R HN 0.670 nan 8.270 nan 0.000 0.437 172 Q N 0.361 120.219 119.800 0.096 0.000 2.016 172 Q HA -0.136 4.204 4.340 0.000 0.000 0.200 172 Q C 2.031 178.134 176.000 0.172 0.000 0.978 172 Q CA 1.234 57.105 55.803 0.113 0.000 0.833 172 Q CB -0.092 28.693 28.738 0.080 0.000 0.895 172 Q HN 0.152 nan 8.270 nan 0.000 0.427 173 L N 0.239 121.552 121.223 0.151 0.000 2.093 173 L HA -0.148 4.192 4.340 0.000 0.000 0.208 173 L C 2.195 179.230 176.870 0.275 0.000 1.085 173 L CA 2.134 57.084 54.840 0.183 0.000 0.755 173 L CB -0.800 41.316 42.059 0.095 0.000 0.904 173 L HN 0.401 nan 8.230 nan 0.000 0.435 174 H N -0.987 118.145 119.070 0.103 0.000 2.321 174 H HA -0.155 4.401 4.556 0.000 0.000 0.300 174 H C 2.045 177.435 175.328 0.103 0.000 1.087 174 H CA 1.151 57.247 56.048 0.081 0.000 1.319 174 H CB 0.294 30.075 29.762 0.031 0.000 1.379 174 H HN 0.458 nan 8.280 nan 0.000 0.501 175 A N 0.358 123.259 122.820 0.136 0.000 1.933 175 A HA -0.204 4.117 4.320 0.000 0.000 0.218 175 A C 2.206 179.880 177.584 0.149 0.000 1.175 175 A CA 1.332 53.395 52.037 0.044 0.000 0.628 175 A CB -1.272 17.745 19.000 0.028 0.000 0.814 175 A HN 0.772 nan 8.150 nan 0.000 0.444 176 W N 0.920 122.276 121.300 0.094 0.000 2.379 176 W HA -0.156 4.505 4.660 0.000 0.000 0.307 176 W C 2.049 178.685 176.519 0.195 0.000 1.200 176 W CA 1.966 59.396 57.345 0.142 0.000 1.297 176 W CB -0.367 29.131 29.460 0.064 0.000 1.140 176 W HN 0.491 nan 8.180 nan 0.000 0.507 177 N N -0.173 118.804 118.700 0.461 0.000 2.018 177 N HA -0.282 4.458 4.740 0.000 0.000 0.196 177 N C 1.876 177.478 175.510 0.153 0.000 1.043 177 N CA 1.911 55.160 53.050 0.332 0.000 0.856 177 N CB -0.697 37.956 38.487 0.277 0.000 1.042 177 N HN 0.191 nan 8.380 nan 0.000 0.423 178 A N 0.510 123.412 122.820 0.137 0.000 1.883 178 A HA -0.182 4.138 4.320 0.000 0.000 0.217 178 A C 2.319 179.874 177.584 -0.050 0.000 1.186 178 A CA 2.023 54.090 52.037 0.051 0.000 0.624 178 A CB -1.164 17.855 19.000 0.032 0.000 0.822 178 A HN 0.277 nan 8.150 nan 0.000 0.444 179 T N -0.765 113.724 114.554 -0.108 0.000 2.759 179 T HA -0.145 4.205 4.350 0.000 0.000 0.269 179 T C 1.137 175.568 174.700 -0.448 0.000 1.042 179 T CA 1.964 63.906 62.100 -0.265 0.000 1.140 179 T CB -0.377 68.301 68.868 -0.317 0.000 0.864 179 T HN 0.715 nan 8.240 nan 0.000 0.455 180 H N 0.759 119.592 119.070 -0.395 0.000 2.537 180 H HA 0.345 4.901 4.556 0.000 0.000 0.295 180 H C 0.342 175.581 175.328 -0.149 0.000 1.054 180 H CA -0.268 55.563 56.048 -0.360 0.000 1.156 180 H CB -0.109 29.261 29.762 -0.654 0.000 1.468 180 H HN 0.245 nan 8.280 nan 0.000 0.551 181 K N 0.396 120.769 120.400 -0.046 0.000 3.096 181 K HA -0.170 4.150 4.320 0.000 0.000 0.266 181 K C -0.855 175.776 176.600 0.051 0.000 1.043 181 K CA 0.433 56.721 56.287 0.001 0.000 0.758 181 K CB -1.770 30.727 32.500 -0.006 0.000 1.260 181 K HN 0.404 nan 8.250 nan 0.000 0.481 182 I N 1.149 121.764 120.570 0.075 0.000 2.406 182 I HA 0.099 4.269 4.170 0.000 0.000 0.290 182 I C 0.332 176.502 176.117 0.089 0.000 0.999 182 I CA -0.960 60.399 61.300 0.099 0.000 1.124 182 I CB 1.643 39.730 38.000 0.145 0.000 1.289 182 I HN 0.056 nan 8.210 nan 0.000 0.441 183 Q N 4.833 124.674 119.800 0.068 0.000 2.295 183 Q HA 0.229 4.570 4.340 0.000 0.000 0.259 183 Q C -0.697 175.322 176.000 0.032 0.000 0.976 183 Q CA 0.073 55.905 55.803 0.047 0.000 0.923 183 Q CB 0.981 29.736 28.738 0.028 0.000 1.185 183 Q HN 0.612 nan 8.270 nan 0.000 0.410 184 T N 4.684 119.239 114.554 0.002 0.000 2.832 184 T HA 0.245 4.595 4.350 0.000 0.000 0.296 184 T C -0.519 174.136 174.700 -0.075 0.000 0.968 184 T CA -0.364 61.700 62.100 -0.059 0.000 1.107 184 T CB 0.523 69.258 68.868 -0.221 0.000 0.916 184 T HN 0.632 nan 8.240 nan 0.000 0.517 185 E N 1.995 122.180 120.200 -0.026 0.000 2.210 185 E HA 0.397 4.747 4.350 0.000 0.000 0.266 185 E C -1.053 175.569 176.600 0.037 0.000 0.883 185 E CA -0.703 55.699 56.400 0.004 0.000 0.761 185 E CB 1.061 30.786 29.700 0.042 0.000 1.156 185 E HN 0.478 nan 8.360 nan 0.000 0.412 186 S N 5.443 121.155 115.700 0.020 0.000 2.452 186 S HA 0.308 4.778 4.470 0.000 0.000 0.284 186 S C -0.490 174.193 174.600 0.138 0.000 1.171 186 S CA -0.901 57.316 58.200 0.028 0.000 1.064 186 S CB 0.109 63.287 63.200 -0.036 0.000 0.967 186 S HN 0.462 nan 8.310 nan 0.000 0.484 187 W N 0.554 121.898 121.300 0.073 0.000 2.509 187 W HA 0.551 5.212 4.660 0.000 0.000 0.351 187 W C -0.169 176.418 176.519 0.114 0.000 1.107 187 W CA -1.290 56.132 57.345 0.128 0.000 1.264 187 W CB 0.043 29.668 29.460 0.275 0.000 1.312 187 W HN 0.632 nan 8.180 nan 0.000 0.608 188 S N 1.910 117.832 115.700 0.370 0.000 3.614 188 S HA -0.169 4.301 4.470 0.000 0.000 0.360 188 S C -0.865 173.810 174.600 0.125 0.000 1.023 188 S CA 0.929 59.218 58.200 0.149 0.000 1.114 188 S CB -1.191 62.067 63.200 0.097 0.000 0.907 188 S HN 0.566 nan 8.310 nan 0.000 0.470 189 P HA -0.084 nan 4.420 nan 0.000 0.221 189 P C 0.887 178.376 177.300 0.314 0.000 1.145 189 P CA 0.967 64.117 63.100 0.083 0.000 0.795 189 P CB -0.011 31.447 31.700 -0.402 0.000 0.775 190 L N -1.293 120.020 121.223 0.150 0.000 2.741 190 L HA 0.377 4.718 4.340 0.000 0.000 0.237 190 L C 0.866 177.668 176.870 -0.113 0.000 1.178 190 L CA -0.127 54.782 54.840 0.115 0.000 0.973 190 L CB -0.617 41.530 42.059 0.148 0.000 1.255 190 L HN -0.108 nan 8.230 nan 0.000 0.498 191 A N 0.540 123.255 122.820 -0.175 0.000 2.687 191 A HA -0.275 4.045 4.320 0.000 0.000 0.299 191 A C 0.636 177.989 177.584 -0.386 0.000 1.497 191 A CA 0.704 52.399 52.037 -0.570 0.000 0.751 191 A CB -1.910 16.631 19.000 -0.765 0.000 1.048 191 A HN 0.699 nan 8.150 nan 0.000 0.464 192 Q N -2.827 116.828 119.800 -0.241 0.000 2.398 192 Q HA -0.036 4.304 4.340 0.000 0.000 0.355 192 Q C 1.277 177.136 176.000 -0.234 0.000 1.334 192 Q CA 1.495 57.181 55.803 -0.194 0.000 0.993 192 Q CB -1.600 27.046 28.738 -0.154 0.000 1.112 192 Q HN 2.482 nan 8.270 nan 0.000 0.305 193 G N 0.116 108.784 108.800 -0.220 0.000 2.166 193 G HA2 -0.197 3.763 3.960 0.000 0.000 0.260 193 G HA3 -0.197 3.763 3.960 0.000 0.000 0.260 193 G C 0.844 175.378 174.900 -0.609 0.000 0.986 193 G CA 0.786 45.734 45.100 -0.254 0.000 0.683 193 G HN 1.945 nan 8.290 nan 0.000 0.527 194 G N -0.962 107.274 108.800 -0.940 0.000 2.189 194 G HA2 -0.321 3.640 3.960 0.000 0.000 0.267 194 G HA3 -0.321 3.640 3.960 0.000 0.000 0.267 194 G C 0.527 174.939 174.900 -0.813 0.000 0.975 194 G CA 1.189 45.281 45.100 -1.680 0.000 0.644 194 G HN 1.271 nan 8.290 nan 0.000 0.537 195 K N 1.135 121.249 120.400 -0.476 0.000 2.466 195 K HA 0.321 4.641 4.320 0.000 0.000 0.278 195 K C 1.572 178.040 176.600 -0.221 0.000 1.048 195 K CA 1.407 57.534 56.287 -0.267 0.000 1.088 195 K CB -0.276 32.106 32.500 -0.197 0.000 0.884 195 K HN 1.518 nan 8.250 nan 0.000 0.478 196 G N 2.455 111.167 108.800 -0.146 0.000 2.179 196 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 196 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 196 G C 0.508 175.351 174.900 -0.095 0.000 0.977 196 G CA 0.347 45.386 45.100 -0.102 0.000 0.641 196 G HN 0.471 nan 8.290 nan 0.000 0.533 197 V N -0.533 119.310 119.914 -0.120 0.000 3.054 197 V HA 0.309 4.429 4.120 0.000 0.000 0.227 197 V C 2.117 178.290 176.094 0.132 0.000 1.252 197 V CA 1.106 63.379 62.300 -0.046 0.000 1.279 197 V CB -0.731 31.033 31.823 -0.099 0.000 1.118 197 V HN 0.108 nan 8.190 nan 0.000 0.504 198 F N 2.886 122.807 119.950 -0.049 0.000 2.192 198 F HA -0.155 4.372 4.527 0.000 0.000 0.301 198 F C 2.008 177.789 175.800 -0.032 0.000 1.079 198 F CA 1.660 59.639 58.000 -0.035 0.000 1.303 198 F CB -0.979 38.005 39.000 -0.026 0.000 1.024 198 F HN 0.530 nan 8.300 nan 0.000 0.494 199 D N -1.453 119.039 120.400 0.154 0.000 2.340 199 D HA -0.049 4.591 4.640 0.000 0.000 0.220 199 D C 0.439 176.761 176.300 0.037 0.000 1.039 199 D CA 0.091 54.135 54.000 0.074 0.000 0.866 199 D CB -0.493 40.333 40.800 0.042 0.000 0.913 199 D HN 0.055 nan 8.370 nan 0.000 0.523 200 Q N 0.890 120.710 119.800 0.035 0.000 2.288 200 Q HA 0.102 4.442 4.340 0.000 0.000 0.254 200 Q C 1.067 177.071 176.000 0.006 0.000 0.932 200 Q CA -0.075 55.732 55.803 0.007 0.000 0.902 200 Q CB 1.949 30.680 28.738 -0.012 0.000 1.203 200 Q HN 0.209 nan 8.270 nan 0.000 0.415 201 K N 1.896 122.295 120.400 -0.002 0.000 2.113 201 K HA -0.194 4.126 4.320 0.000 0.000 0.208 201 K C 1.665 178.264 176.600 -0.002 0.000 1.047 201 K CA 1.347 57.633 56.287 -0.002 0.000 0.928 201 K CB -0.013 32.483 32.500 -0.005 0.000 0.716 201 K HN 0.419 nan 8.250 nan 0.000 0.446 202 V N 1.169 121.079 119.914 -0.008 0.000 2.332 202 V HA -0.238 3.882 4.120 0.000 0.000 0.248 202 V C 2.015 178.112 176.094 0.005 0.000 1.055 202 V CA 1.660 63.957 62.300 -0.005 0.000 1.038 202 V CB -0.256 31.553 31.823 -0.023 0.000 0.651 202 V HN 0.314 nan 8.190 nan 0.000 0.450 203 I N 0.083 120.653 120.570 0.001 0.000 2.286 203 I HA -0.120 4.050 4.170 0.000 0.000 0.245 203 I C 2.725 178.847 176.117 0.007 0.000 1.104 203 I CA 1.589 62.896 61.300 0.012 0.000 1.397 203 I CB -1.451 36.568 38.000 0.032 0.000 1.072 203 I HN 0.358 nan 8.210 nan 0.000 0.417 204 R N 0.717 121.220 120.500 0.004 0.000 2.096 204 R HA -0.167 4.173 4.340 0.000 0.000 0.235 204 R C 1.767 178.061 176.300 -0.010 0.000 1.127 204 R CA 1.437 57.532 56.100 -0.008 0.000 0.968 204 R CB -0.293 30.006 30.300 -0.003 0.000 0.861 204 R HN 0.365 nan 8.270 nan 0.000 0.440 205 D N 0.743 121.142 120.400 -0.003 0.000 2.149 205 D HA -0.068 4.572 4.640 0.000 0.000 0.201 205 D C 1.983 178.285 176.300 0.003 0.000 0.972 205 D CA 0.864 54.859 54.000 -0.008 0.000 0.835 205 D CB -0.061 40.735 40.800 -0.006 0.000 0.966 205 D HN 0.156 nan 8.370 nan 0.000 0.476 206 L N 0.443 121.695 121.223 0.048 0.000 2.109 206 L HA -0.065 4.275 4.340 0.000 0.000 0.207 206 L C 2.462 179.413 176.870 0.134 0.000 1.086 206 L CA 0.880 55.805 54.840 0.142 0.000 0.760 206 L CB -0.377 41.797 42.059 0.192 0.000 0.910 206 L HN -0.026 nan 8.230 nan 0.000 0.437 207 A N 0.320 123.161 122.820 0.035 0.000 1.877 207 A HA -0.310 4.010 4.320 0.000 0.000 0.216 207 A C 1.967 179.525 177.584 -0.044 0.000 1.186 207 A CA 2.243 54.264 52.037 -0.026 0.000 0.620 207 A CB -0.747 18.212 19.000 -0.068 0.000 0.822 207 A HN 0.464 nan 8.150 nan 0.000 0.443 208 D N -0.742 119.630 120.400 -0.046 0.000 2.117 208 D HA -0.208 4.432 4.640 0.000 0.000 0.197 208 D C 1.985 178.227 176.300 -0.097 0.000 0.987 208 D CA 1.738 55.700 54.000 -0.064 0.000 0.829 208 D CB -0.095 40.672 40.800 -0.054 0.000 0.961 208 D HN 0.502 nan 8.370 nan 0.000 0.460 209 K N -0.947 119.374 120.400 -0.130 0.000 2.032 209 K HA -0.201 4.119 4.320 0.000 0.000 0.209 209 K C 1.437 177.819 176.600 -0.364 0.000 1.048 209 K CA 1.320 57.441 56.287 -0.276 0.000 0.927 209 K CB -0.259 31.991 32.500 -0.416 0.000 0.712 209 K HN 0.327 nan 8.250 nan 0.000 0.441 210 Y N -0.296 119.915 120.300 -0.147 0.000 2.466 210 Y HA 0.206 4.756 4.550 0.000 0.000 0.272 210 Y C 1.086 176.825 175.900 -0.269 0.000 1.169 210 Y CA 0.309 58.261 58.100 -0.246 0.000 1.285 210 Y CB 0.794 38.969 38.460 -0.476 0.000 1.078 210 Y HN 0.381 nan 8.280 nan 0.000 0.523 211 G N 1.031 109.778 108.800 -0.089 0.000 2.272 211 G HA2 -0.243 3.717 3.960 0.000 0.000 0.280 211 G HA3 -0.243 3.717 3.960 0.000 0.000 0.280 211 G C -0.153 174.665 174.900 -0.136 0.000 1.067 211 G CA -0.045 44.997 45.100 -0.097 0.000 0.902 211 G HN 0.138 nan 8.290 nan 0.000 0.500 212 K N -0.129 120.170 120.400 -0.168 0.000 2.400 212 K HA 0.692 5.012 4.320 0.000 0.000 0.246 212 K C 0.759 177.264 176.600 -0.157 0.000 0.995 212 K CA -0.049 56.112 56.287 -0.211 0.000 0.840 212 K CB 1.496 33.757 32.500 -0.398 0.000 1.293 212 K HN 0.429 nan 8.250 nan 0.000 0.445 213 T N -1.829 112.633 114.554 -0.153 0.000 2.868 213 T HA 0.196 4.546 4.350 0.000 0.000 0.292 213 T C -1.833 172.721 174.700 -0.244 0.000 1.028 213 T CA -1.326 60.665 62.100 -0.182 0.000 1.059 213 T CB 0.899 69.662 68.868 -0.175 0.000 0.991 213 T HN 0.120 nan 8.240 nan 0.000 0.531 214 P HA -0.088 nan 4.420 nan 0.000 0.216 214 P C 1.732 178.721 177.300 -0.518 0.000 1.153 214 P CA 1.730 64.535 63.100 -0.492 0.000 0.858 214 P CB -0.329 30.874 31.700 -0.828 0.000 0.789 215 A N -0.357 122.040 122.820 -0.704 0.000 1.908 215 A HA -0.291 4.029 4.320 0.000 0.000 0.218 215 A C 2.193 179.755 177.584 -0.038 0.000 1.181 215 A CA 1.821 53.701 52.037 -0.262 0.000 0.627 215 A CB -1.365 17.558 19.000 -0.129 0.000 0.818 215 A HN 0.246 nan 8.150 nan 0.000 0.445 216 Q N -0.753 119.008 119.800 -0.065 0.000 2.167 216 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 216 Q C 1.927 177.999 176.000 0.120 0.000 0.970 216 Q CA 0.991 56.803 55.803 0.015 0.000 0.855 216 Q CB -0.207 28.519 28.738 -0.019 0.000 0.911 216 Q HN 0.596 nan 8.270 nan 0.000 0.438 217 I N 0.177 120.795 120.570 0.080 0.000 2.202 217 I HA -0.203 3.967 4.170 0.000 0.000 0.242 217 I C 2.276 178.501 176.117 0.181 0.000 1.091 217 I CA 1.113 62.509 61.300 0.161 0.000 1.368 217 I CB -0.974 37.071 38.000 0.076 0.000 1.058 217 I HN 0.064 nan 8.210 nan 0.000 0.410 218 V N 1.258 121.276 119.914 0.174 0.000 2.295 218 V HA -0.258 3.862 4.120 0.000 0.000 0.246 218 V C 2.511 178.865 176.094 0.434 0.000 1.049 218 V CA 1.644 64.118 62.300 0.291 0.000 1.024 218 V CB -0.441 31.580 31.823 0.330 0.000 0.648 218 V HN 0.264 nan 8.190 nan 0.000 0.447 219 I N -0.221 120.526 120.570 0.295 0.000 2.208 219 I HA -0.263 3.907 4.170 0.000 0.000 0.245 219 I C 2.737 178.903 176.117 0.081 0.000 1.097 219 I CA 1.602 63.031 61.300 0.214 0.000 1.363 219 I CB -0.346 37.680 38.000 0.044 0.000 1.051 219 I HN 0.212 nan 8.210 nan 0.000 0.413 220 R N 0.434 120.926 120.500 -0.013 0.000 2.120 220 R HA -0.244 4.096 4.340 0.000 0.000 0.234 220 R C 1.969 178.217 176.300 -0.087 0.000 1.123 220 R CA 1.480 57.443 56.100 -0.228 0.000 0.975 220 R CB -0.828 29.206 30.300 -0.444 0.000 0.866 220 R HN 0.528 nan 8.270 nan 0.000 0.446 221 W N 0.445 121.685 121.300 -0.101 0.000 2.358 221 W HA -0.195 4.465 4.660 0.000 0.000 0.303 221 W C 1.770 178.219 176.519 -0.118 0.000 1.208 221 W CA 1.913 59.191 57.345 -0.112 0.000 1.274 221 W CB -0.451 28.942 29.460 -0.111 0.000 1.138 221 W HN 0.197 nan 8.180 nan 0.000 0.515 222 H N 0.186 119.129 119.070 -0.213 0.000 2.293 222 H HA -0.177 4.379 4.556 0.000 0.000 0.300 222 H C 2.321 177.438 175.328 -0.352 0.000 1.082 222 H CA 2.307 58.095 56.048 -0.433 0.000 1.308 222 H CB -0.808 28.864 29.762 -0.149 0.000 1.375 222 H HN 0.232 nan 8.280 nan 0.000 0.495 223 L N 0.621 121.774 121.223 -0.116 0.000 2.012 223 L HA -0.200 4.140 4.340 0.000 0.000 0.210 223 L C 1.946 178.717 176.870 -0.167 0.000 1.073 223 L CA 1.292 56.046 54.840 -0.143 0.000 0.748 223 L CB -0.338 41.588 42.059 -0.221 0.000 0.891 223 L HN 0.153 nan 8.230 nan 0.000 0.431 224 D N -0.821 119.451 120.400 -0.214 0.000 2.371 224 D HA -0.071 4.569 4.640 0.000 0.000 0.221 224 D C 1.930 178.109 176.300 -0.202 0.000 0.986 224 D CA 0.661 54.551 54.000 -0.184 0.000 0.899 224 D CB 0.193 40.893 40.800 -0.167 0.000 0.902 224 D HN 0.168 nan 8.370 nan 0.000 0.530 225 S N -0.808 114.704 115.700 -0.313 0.000 2.575 225 S HA 0.258 4.728 4.470 0.000 0.000 0.215 225 S C 1.498 176.030 174.600 -0.112 0.000 0.966 225 S CA 0.390 58.413 58.200 -0.295 0.000 0.911 225 S CB 0.732 63.565 63.200 -0.612 0.000 0.780 225 S HN 0.402 nan 8.310 nan 0.000 0.514 226 G N 1.566 110.304 108.800 -0.103 0.000 2.147 226 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 226 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 226 G C -0.113 174.762 174.900 -0.042 0.000 1.005 226 G CA -0.035 45.043 45.100 -0.036 0.000 0.713 226 G HN 0.456 nan 8.290 nan 0.000 0.515 227 L N -0.172 120.986 121.223 -0.109 0.000 2.334 227 L HA 0.666 5.006 4.340 0.000 0.000 0.275 227 L C 0.829 177.660 176.870 -0.065 0.000 1.036 227 L CA -1.340 53.424 54.840 -0.127 0.000 0.807 227 L CB 1.763 43.719 42.059 -0.172 0.000 1.231 227 L HN -0.074 nan 8.230 nan 0.000 0.438 228 V N 2.663 122.544 119.914 -0.055 0.000 2.546 228 V HA 0.372 4.492 4.120 0.000 0.000 0.284 228 V C -0.091 175.989 176.094 -0.024 0.000 1.050 228 V CA -0.380 61.903 62.300 -0.028 0.000 0.981 228 V CB 1.918 33.722 31.823 -0.032 0.000 0.990 228 V HN 0.476 nan 8.190 nan 0.000 0.474 229 V N 6.363 126.270 119.914 -0.011 0.000 2.709 229 V HA 0.579 4.699 4.120 0.000 0.000 0.308 229 V C -0.993 175.123 176.094 0.037 0.000 1.062 229 V CA -0.520 61.748 62.300 -0.053 0.000 0.901 229 V CB 2.012 33.729 31.823 -0.177 0.000 1.003 229 V HN 0.687 nan 8.190 nan 0.000 0.425 230 I N 7.414 128.020 120.570 0.059 0.000 2.621 230 I HA 0.397 4.567 4.170 0.000 0.000 0.276 230 I C -2.573 173.619 176.117 0.125 0.000 1.118 230 I CA -2.079 59.306 61.300 0.141 0.000 1.159 230 I CB 1.011 39.128 38.000 0.195 0.000 1.357 230 I HN 0.445 nan 8.210 nan 0.000 0.513 231 P HA 0.123 nan 4.420 nan 0.000 0.271 231 P C -0.186 177.151 177.300 0.061 0.000 1.220 231 P CA -0.188 62.963 63.100 0.085 0.000 0.768 231 P CB 0.756 32.535 31.700 0.131 0.000 0.848 232 K N 2.426 122.808 120.400 -0.031 0.000 2.201 232 K HA 0.616 4.936 4.320 0.000 0.000 0.278 232 K C -0.803 175.744 176.600 -0.089 0.000 1.027 232 K CA -0.241 55.982 56.287 -0.106 0.000 0.909 232 K CB 0.516 32.769 32.500 -0.411 0.000 1.062 232 K HN 0.408 nan 8.250 nan 0.000 0.465 233 S N 2.393 118.059 115.700 -0.057 0.000 2.614 233 S HA 0.225 4.695 4.470 0.000 0.000 0.280 233 S C -0.685 173.890 174.600 -0.041 0.000 1.111 233 S CA -0.373 57.801 58.200 -0.044 0.000 0.847 233 S CB 1.111 64.304 63.200 -0.012 0.000 1.079 233 S HN 0.633 nan 8.310 nan 0.000 0.452 234 V N 0.338 120.233 119.914 -0.031 0.000 3.252 234 V HA 0.490 4.610 4.120 0.000 0.000 0.320 234 V C 0.122 176.205 176.094 -0.018 0.000 1.459 234 V CA -0.023 62.260 62.300 -0.028 0.000 1.095 234 V CB 0.254 32.066 31.823 -0.019 0.000 0.997 234 V HN 0.686 nan 8.190 nan 0.000 0.469 235 T N 3.555 118.103 114.554 -0.011 0.000 2.738 235 T HA 0.378 4.728 4.350 0.000 0.000 0.298 235 T C -1.669 173.036 174.700 0.008 0.000 0.962 235 T CA -0.758 61.343 62.100 0.001 0.000 0.972 235 T CB 1.635 70.508 68.868 0.009 0.000 0.928 235 T HN 0.172 nan 8.240 nan 0.000 0.474 236 P HA -0.233 nan 4.420 nan 0.000 0.217 236 P C 1.867 179.190 177.300 0.037 0.000 1.158 236 P CA 1.326 64.435 63.100 0.016 0.000 0.887 236 P CB 0.079 31.787 31.700 0.013 0.000 0.792 237 S N -0.911 114.810 115.700 0.035 0.000 2.382 237 S HA -0.134 4.337 4.470 0.000 0.000 0.228 237 S C 1.950 176.586 174.600 0.059 0.000 1.027 237 S CA 0.898 59.124 58.200 0.045 0.000 0.991 237 S CB -0.889 62.331 63.200 0.033 0.000 0.823 237 S HN 0.121 nan 8.310 nan 0.000 0.469 238 R N 0.688 121.220 120.500 0.055 0.000 2.090 238 R HA 0.235 4.575 4.340 0.000 0.000 0.228 238 R C 2.293 178.659 176.300 0.109 0.000 1.110 238 R CA 1.287 57.429 56.100 0.069 0.000 0.973 238 R CB -0.536 29.797 30.300 0.055 0.000 0.869 238 R HN 0.449 nan 8.270 nan 0.000 0.440 239 I N 0.715 121.343 120.570 0.097 0.000 2.264 239 I HA -0.274 3.896 4.170 0.000 0.000 0.248 239 I C 2.535 178.830 176.117 0.297 0.000 1.111 239 I CA 1.297 62.681 61.300 0.141 0.000 1.382 239 I CB -0.331 37.674 38.000 0.008 0.000 1.060 239 I HN 0.189 nan 8.210 nan 0.000 0.418 240 A N 0.194 123.139 122.820 0.208 0.000 1.897 240 A HA -0.217 4.103 4.320 0.000 0.000 0.215 240 A C 2.332 180.044 177.584 0.212 0.000 1.181 240 A CA 1.485 53.657 52.037 0.226 0.000 0.620 240 A CB -0.570 18.515 19.000 0.143 0.000 0.821 240 A HN 0.471 nan 8.150 nan 0.000 0.443 241 E N 0.222 120.510 120.200 0.146 0.000 2.085 241 E HA -0.257 4.094 4.350 0.000 0.000 0.194 241 E C 1.374 178.039 176.600 0.109 0.000 0.994 241 E CA 1.511 57.970 56.400 0.098 0.000 0.801 241 E CB -0.204 29.531 29.700 0.058 0.000 0.743 241 E HN 0.522 nan 8.360 nan 0.000 0.453 242 N N -0.316 118.487 118.700 0.171 0.000 2.381 242 N HA -0.125 4.615 4.740 0.000 0.000 0.182 242 N C 1.178 176.774 175.510 0.143 0.000 1.025 242 N CA 0.695 53.849 53.050 0.174 0.000 0.888 242 N CB -0.245 38.401 38.487 0.265 0.000 0.965 242 N HN 0.220 nan 8.380 nan 0.000 0.438 243 F N 0.984 120.936 119.950 0.002 0.000 2.698 243 F HA 0.122 4.649 4.527 0.000 0.000 0.295 243 F C 0.708 176.444 175.800 -0.107 0.000 1.124 243 F CA -0.117 57.797 58.000 -0.144 0.000 1.426 243 F CB 0.259 39.124 39.000 -0.225 0.000 1.120 243 F HN -0.206 nan 8.300 nan 0.000 0.583 244 D N 0.857 121.266 120.400 0.016 0.000 2.801 244 D HA 0.065 4.705 4.640 0.000 0.000 0.232 244 D C 0.720 176.946 176.300 -0.124 0.000 1.128 244 D CA 0.367 54.361 54.000 -0.009 0.000 1.003 244 D CB -0.114 40.720 40.800 0.056 0.000 1.110 244 D HN 0.184 nan 8.370 nan 0.000 0.477 245 V N -1.420 118.216 119.914 -0.465 0.000 3.276 245 V HA 0.350 4.470 4.120 0.000 0.000 0.319 245 V C 0.820 176.501 176.094 -0.689 0.000 1.476 245 V CA -0.596 61.431 62.300 -0.454 0.000 1.097 245 V CB -1.046 30.374 31.823 -0.671 0.000 0.988 245 V HN 0.213 nan 8.190 nan 0.000 0.473 246 W N 1.731 122.957 121.300 -0.124 0.000 3.278 246 W HA 0.311 4.971 4.660 0.000 0.000 0.308 246 W C 1.338 177.828 176.519 -0.047 0.000 1.253 246 W CA 0.340 57.593 57.345 -0.153 0.000 1.759 246 W CB 0.383 29.723 29.460 -0.199 0.000 1.093 246 W HN 0.456 nan 8.180 nan 0.000 0.648 247 D N 0.188 120.711 120.400 0.205 0.000 2.424 247 D HA 0.091 4.731 4.640 0.000 0.000 0.220 247 D C -0.007 176.455 176.300 0.269 0.000 1.150 247 D CA -0.297 53.825 54.000 0.203 0.000 0.831 247 D CB -1.026 39.876 40.800 0.170 0.000 0.981 247 D HN 0.223 nan 8.370 nan 0.000 0.500 248 F N -1.497 118.416 119.950 -0.063 0.000 2.713 248 F HA 0.709 5.236 4.527 0.000 0.000 0.311 248 F C -1.510 174.183 175.800 -0.179 0.000 1.141 248 F CA -1.476 56.456 58.000 -0.113 0.000 0.939 248 F CB 1.596 40.476 39.000 -0.200 0.000 1.325 248 F HN -0.182 nan 8.300 nan 0.000 0.453 249 R N 2.295 122.573 120.500 -0.370 0.000 2.626 249 R HA 0.629 4.970 4.340 0.000 0.000 0.274 249 R C -2.080 174.059 176.300 -0.269 0.000 1.031 249 R CA -0.791 55.041 56.100 -0.447 0.000 0.898 249 R CB 2.069 32.249 30.300 -0.200 0.000 1.222 249 R HN 0.914 nan 8.270 nan 0.000 0.455 250 L N 3.503 124.570 121.223 -0.260 0.000 2.367 250 L HA 0.252 4.592 4.340 0.000 0.000 0.275 250 L C 0.068 176.958 176.870 0.033 0.000 1.129 250 L CA -0.416 54.395 54.840 -0.049 0.000 0.839 250 L CB 0.743 42.798 42.059 -0.007 0.000 1.133 250 L HN 0.576 nan 8.230 nan 0.000 0.453 251 D N 1.630 122.101 120.400 0.117 0.000 2.371 251 D HA 0.010 4.650 4.640 0.000 0.000 0.242 251 D C 0.846 177.189 176.300 0.072 0.000 1.218 251 D CA -0.299 53.756 54.000 0.091 0.000 0.945 251 D CB 0.917 41.784 40.800 0.112 0.000 1.137 251 D HN 0.299 nan 8.370 nan 0.000 0.464 252 K N 0.612 121.043 120.400 0.052 0.000 2.020 252 K HA -0.184 4.136 4.320 0.000 0.000 0.212 252 K C 1.028 177.662 176.600 0.057 0.000 1.050 252 K CA 1.719 58.033 56.287 0.045 0.000 0.929 252 K CB -0.328 32.191 32.500 0.032 0.000 0.714 252 K HN 0.278 nan 8.250 nan 0.000 0.443 253 D N 0.260 120.693 120.400 0.055 0.000 2.178 253 D HA -0.128 4.512 4.640 0.000 0.000 0.201 253 D C 1.676 178.017 176.300 0.067 0.000 0.980 253 D CA 1.121 55.153 54.000 0.054 0.000 0.842 253 D CB -0.054 40.773 40.800 0.044 0.000 0.948 253 D HN 0.473 nan 8.370 nan 0.000 0.472 254 E N 0.081 120.335 120.200 0.090 0.000 2.072 254 E HA -0.072 4.278 4.350 0.000 0.000 0.191 254 E C 2.282 178.950 176.600 0.114 0.000 0.985 254 E CA 0.374 56.839 56.400 0.108 0.000 0.801 254 E CB -0.077 29.719 29.700 0.161 0.000 0.750 254 E HN 0.277 nan 8.360 nan 0.000 0.452 255 L N 0.643 121.945 121.223 0.132 0.000 2.083 255 L HA -0.108 4.233 4.340 0.000 0.000 0.209 255 L C 2.593 179.558 176.870 0.159 0.000 1.083 255 L CA 1.159 56.118 54.840 0.198 0.000 0.752 255 L CB -0.682 41.472 42.059 0.158 0.000 0.899 255 L HN 0.237 nan 8.230 nan 0.000 0.433 256 G N -0.562 108.298 108.800 0.100 0.000 2.418 256 G HA2 -0.225 3.735 3.960 0.000 0.000 0.217 256 G HA3 -0.225 3.735 3.960 0.000 0.000 0.217 256 G C 1.478 176.407 174.900 0.048 0.000 1.158 256 G CA 0.382 45.525 45.100 0.072 0.000 0.771 256 G HN 0.256 nan 8.290 nan 0.000 0.545 257 E N 0.461 120.684 120.200 0.038 0.000 2.110 257 E HA -0.041 4.309 4.350 0.000 0.000 0.193 257 E C 2.588 179.169 176.600 -0.031 0.000 0.988 257 E CA 0.458 56.864 56.400 0.009 0.000 0.804 257 E CB -0.193 29.516 29.700 0.015 0.000 0.745 257 E HN 0.533 nan 8.360 nan 0.000 0.458 258 I N 0.883 121.421 120.570 -0.053 0.000 2.439 258 I HA -0.186 3.984 4.170 0.000 0.000 0.251 258 I C 2.382 178.383 176.117 -0.193 0.000 1.139 258 I CA 0.741 61.912 61.300 -0.214 0.000 1.438 258 I CB -0.335 37.405 38.000 -0.433 0.000 1.085 258 I HN -0.029 nan 8.210 nan 0.000 0.427 259 A N 1.065 123.875 122.820 -0.016 0.000 2.032 259 A HA -0.242 4.078 4.320 0.000 0.000 0.221 259 A C 2.221 179.801 177.584 -0.007 0.000 1.165 259 A CA 1.613 53.679 52.037 0.049 0.000 0.645 259 A CB -0.490 18.573 19.000 0.105 0.000 0.807 259 A HN 0.362 nan 8.150 nan 0.000 0.453 260 K N -0.413 119.971 120.400 -0.027 0.000 2.360 260 K HA 0.025 4.345 4.320 0.000 0.000 0.201 260 K C 1.399 177.972 176.600 -0.045 0.000 1.046 260 K CA 0.855 57.126 56.287 -0.027 0.000 0.945 260 K CB -0.284 32.202 32.500 -0.023 0.000 0.750 260 K HN 0.516 nan 8.250 nan 0.000 0.464 261 L N 0.787 121.958 121.223 -0.087 0.000 2.395 261 L HA -0.043 4.297 4.340 0.000 0.000 0.218 261 L C 0.645 177.474 176.870 -0.068 0.000 1.130 261 L CA 0.008 54.791 54.840 -0.095 0.000 0.826 261 L CB -0.403 41.558 42.059 -0.163 0.000 0.941 261 L HN 0.143 nan 8.230 nan 0.000 0.451 262 D N 0.753 121.122 120.400 -0.051 0.000 2.531 262 D HA -0.082 4.559 4.640 0.000 0.000 0.239 262 D C 0.690 176.986 176.300 -0.008 0.000 1.144 262 D CA 0.870 54.859 54.000 -0.018 0.000 0.869 262 D CB 0.839 41.646 40.800 0.012 0.000 1.160 262 D HN 0.170 nan 8.370 nan 0.000 0.484 263 Q N 1.932 121.732 119.800 -0.000 0.000 2.157 263 Q HA 0.218 4.558 4.340 0.000 0.000 0.235 263 Q C 1.101 177.107 176.000 0.010 0.000 0.803 263 Q CA 0.232 56.038 55.803 0.005 0.000 0.967 263 Q CB 0.912 29.654 28.738 0.007 0.000 1.150 263 Q HN 0.739 nan 8.270 nan 0.000 0.482 264 G N 2.771 111.575 108.800 0.007 0.000 2.198 264 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 264 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 264 G C -0.032 174.878 174.900 0.016 0.000 1.025 264 G CA 0.667 45.770 45.100 0.005 0.000 0.769 264 G HN 0.169 nan 8.290 nan 0.000 0.507 265 K N 0.352 120.774 120.400 0.036 0.000 2.263 265 K HA 0.383 4.703 4.320 0.000 0.000 0.282 265 K C 0.726 177.385 176.600 0.098 0.000 1.089 265 K CA -0.805 55.518 56.287 0.061 0.000 0.907 265 K CB 0.275 32.812 32.500 0.063 0.000 1.148 265 K HN 0.317 nan 8.250 nan 0.000 0.470 266 R N 5.184 125.725 120.500 0.068 0.000 2.265 266 R HA 0.147 4.487 4.340 0.000 0.000 0.314 266 R C 0.466 176.824 176.300 0.097 0.000 1.053 266 R CA -0.186 55.961 56.100 0.079 0.000 0.931 266 R CB 0.551 30.890 30.300 0.064 0.000 1.024 266 R HN 0.737 nan 8.270 nan 0.000 0.457 267 L N 3.129 124.423 121.223 0.118 0.000 2.408 267 L HA 0.289 4.630 4.340 0.000 0.000 0.215 267 L C 1.388 178.349 176.870 0.151 0.000 1.081 267 L CA 0.249 55.144 54.840 0.092 0.000 0.840 267 L CB 0.051 42.127 42.059 0.029 0.000 1.002 267 L HN 0.716 nan 8.230 nan 0.000 0.468 268 G N 0.082 109.006 108.800 0.206 0.000 2.532 268 G HA2 0.426 4.386 3.960 0.000 0.000 0.291 268 G HA3 0.426 4.386 3.960 0.000 0.000 0.291 268 G C -2.446 172.637 174.900 0.304 0.000 1.349 268 G CA -0.869 44.459 45.100 0.381 0.000 1.038 268 G HN -0.149 nan 8.290 nan 0.000 0.518 269 P HA 0.145 nan 4.420 nan 0.000 0.272 269 P C -0.873 176.563 177.300 0.227 0.000 1.230 269 P CA -0.140 63.041 63.100 0.136 0.000 0.788 269 P CB 1.010 32.560 31.700 -0.250 0.000 0.949 270 D N 1.563 122.064 120.400 0.168 0.000 2.308 270 D HA 0.149 4.789 4.640 0.000 0.000 0.251 270 D C -1.504 174.947 176.300 0.252 0.000 1.127 270 D CA -1.969 52.150 54.000 0.198 0.000 0.876 270 D CB 0.674 41.553 40.800 0.131 0.000 1.176 270 D HN 0.082 nan 8.370 nan 0.000 0.446 271 P HA -0.146 nan 4.420 nan 0.000 0.216 271 P C 0.407 177.849 177.300 0.237 0.000 1.150 271 P CA 1.055 64.398 63.100 0.406 0.000 0.843 271 P CB 0.207 32.097 31.700 0.316 0.000 0.787 272 D N -1.571 118.956 120.400 0.213 0.000 2.289 272 D HA -0.054 4.586 4.640 0.000 0.000 0.207 272 D C 1.896 178.247 176.300 0.086 0.000 0.966 272 D CA 0.799 54.903 54.000 0.174 0.000 0.868 272 D CB 0.119 41.037 40.800 0.197 0.000 0.943 272 D HN 0.340 nan 8.370 nan 0.000 0.514 273 Q N -0.381 119.465 119.800 0.076 0.000 2.297 273 Q HA 0.029 4.369 4.340 0.000 0.000 0.203 273 Q C 0.502 176.487 176.000 -0.026 0.000 0.931 273 Q CA -0.145 55.673 55.803 0.024 0.000 0.885 273 Q CB 0.389 29.150 28.738 0.038 0.000 0.991 273 Q HN 0.173 nan 8.270 nan 0.000 0.498 274 F N 1.443 121.258 119.950 -0.224 0.000 2.578 274 F HA 0.227 4.754 4.527 0.000 0.000 0.376 274 F C 0.978 176.538 175.800 -0.400 0.000 1.085 274 F CA 1.335 59.082 58.000 -0.422 0.000 1.260 274 F CB 0.249 38.715 39.000 -0.891 0.000 1.095 274 F HN 0.284 nan 8.300 nan 0.000 0.573 275 G N 2.700 110.882 108.800 -1.031 0.000 2.698 275 G HA2 0.415 4.375 3.960 0.000 0.000 0.225 275 G HA3 0.415 4.375 3.960 0.000 0.000 0.225 275 G C -0.276 174.366 174.900 -0.431 0.000 1.345 275 G CA -0.524 44.104 45.100 -0.788 0.000 0.871 275 G HN 2.195 nan 8.290 nan 0.000 0.540 276 G N 0.000 108.591 108.800 -0.348 0.000 5.446 276 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 276 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 276 G CA 0.000 44.958 45.100 -0.237 0.000 0.502 276 G HN 0.000 nan 8.290 nan 0.000 0.925