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 1a9z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVLVTGGSG YIGSHTCVQL LQNGHDVIIL DNLCNSKRSV LPVIERLGGK DATA SEQUENCE HPTFVEGDIR NEALMTEILH DHAIDTVIHF AGLKAVGESV QKPLEYYDNN DATA SEQUENCE VNGTLRLISA MRAANVKNFI FSSAATVYGD NPKIPYVESF PTGTPQSPFG DATA SEQUENCE KSKLMVEQIL TDLQKAQPDW SIALLRYFNP VGAHPSGDMG EDPQGIPNNL DATA SEQUENCE MPYIAQVAVG RRDSLAIFGN DYPTEDGTGV RDYIHVMDLA DGHVVAMEKL DATA SEQUENCE ANKPGVHIYN LGAGVGNSVL DVVNAFSKAC GKPVNYHFAP RREGDLPAYW DATA SEQUENCE ADASKADREL NWRVTRTLDE MAQDTWHWQS RHPQGYPD 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.399 176.300 0.164 0.000 1.140 1 M CA 0.000 55.435 55.300 0.225 0.000 0.988 1 M CB 0.000 32.668 32.600 0.113 0.000 1.302 2 R N 1.168 121.717 120.500 0.080 0.000 2.215 2 R HA 0.679 5.015 4.340 -0.008 0.000 0.336 2 R C -1.157 175.157 176.300 0.024 0.000 0.996 2 R CA -0.592 55.545 56.100 0.062 0.000 0.847 2 R CB 1.860 32.198 30.300 0.063 0.000 1.127 2 R HN 0.458 nan 8.270 nan 0.000 0.465 3 V N 5.072 124.993 119.914 0.012 0.000 2.604 3 V HA 0.423 4.538 4.120 -0.008 0.000 0.305 3 V C -1.214 174.870 176.094 -0.016 0.000 1.043 3 V CA -1.174 61.115 62.300 -0.018 0.000 0.888 3 V CB 2.011 33.801 31.823 -0.055 0.000 0.995 3 V HN 0.622 nan 8.190 nan 0.000 0.429 4 L N 7.388 128.601 121.223 -0.017 0.000 2.264 4 L HA 0.642 4.977 4.340 -0.008 0.000 0.289 4 L C -0.658 176.220 176.870 0.014 0.000 1.044 4 L CA 0.236 55.067 54.840 -0.015 0.000 0.807 4 L CB 1.521 43.575 42.059 -0.009 0.000 1.192 4 L HN 0.513 nan 8.230 nan 0.000 0.425 5 V N 4.457 124.395 119.914 0.039 0.000 2.294 5 V HA 0.336 4.452 4.120 -0.008 0.000 0.272 5 V C 0.513 176.697 176.094 0.151 0.000 1.027 5 V CA -0.354 62.014 62.300 0.113 0.000 0.823 5 V CB 0.824 32.737 31.823 0.150 0.000 1.030 5 V HN 0.894 nan 8.190 nan 0.000 0.457 6 T N 1.047 115.712 114.554 0.186 0.000 2.913 6 T HA 0.503 4.848 4.350 -0.008 0.000 0.297 6 T C 1.233 176.100 174.700 0.278 0.000 1.029 6 T CA 0.478 62.712 62.100 0.222 0.000 1.104 6 T CB 1.352 70.422 68.868 0.337 0.000 0.964 6 T HN 1.721 nan 8.240 nan 0.000 0.532 7 G N 1.504 110.430 108.800 0.209 0.000 2.168 7 G HA2 -0.216 3.739 3.960 -0.008 0.000 0.257 7 G HA3 -0.216 3.739 3.960 -0.008 0.000 0.257 7 G C 1.115 176.089 174.900 0.122 0.000 0.997 7 G CA 0.323 45.532 45.100 0.182 0.000 0.708 7 G HN 1.478 nan 8.290 nan 0.000 0.520 8 G N 0.462 109.342 108.800 0.133 0.000 2.485 8 G HA2 0.011 3.966 3.960 -0.008 0.000 0.221 8 G HA3 0.011 3.966 3.960 -0.008 0.000 0.221 8 G C 1.883 176.766 174.900 -0.029 0.000 1.115 8 G CA 1.824 46.961 45.100 0.061 0.000 0.751 8 G HN 1.622 nan 8.290 nan 0.000 0.567 9 S N -0.229 115.476 115.700 0.009 0.000 2.575 9 S HA 0.403 4.868 4.470 -0.008 0.000 0.215 9 S C 1.349 175.881 174.600 -0.113 0.000 0.966 9 S CA 0.186 58.336 58.200 -0.083 0.000 0.911 9 S CB 0.372 63.522 63.200 -0.085 0.000 0.780 9 S HN 0.476 nan 8.310 nan 0.000 0.514 10 G N 0.359 109.118 108.800 -0.068 0.000 2.563 10 G HA2 0.355 4.311 3.960 -0.008 0.000 0.283 10 G HA3 0.355 4.311 3.960 -0.008 0.000 0.283 10 G C 0.299 175.190 174.900 -0.016 0.000 1.309 10 G CA -0.490 44.594 45.100 -0.027 0.000 1.022 10 G HN 0.128 nan 8.290 nan 0.000 0.501 11 Y N 0.072 120.319 120.300 -0.089 0.000 1.974 11 Y HA -0.255 4.290 4.550 -0.008 0.000 0.255 11 Y C 2.695 178.518 175.900 -0.127 0.000 1.125 11 Y CA 2.214 60.270 58.100 -0.073 0.000 1.085 11 Y CB -0.652 37.772 38.460 -0.061 0.000 0.957 11 Y HN 0.289 nan 8.280 nan 0.000 0.484 12 I N 0.085 120.355 120.570 -0.500 0.000 2.208 12 I HA -0.268 3.897 4.170 -0.008 0.000 0.245 12 I C 2.691 178.218 176.117 -0.983 0.000 1.097 12 I CA 1.442 62.265 61.300 -0.794 0.000 1.363 12 I CB -1.225 36.369 38.000 -0.676 0.000 1.051 12 I HN 0.444 nan 8.210 nan 0.000 0.413 13 G N 1.052 109.178 108.800 -1.124 0.000 2.446 13 G HA2 -0.307 3.648 3.960 -0.008 0.000 0.217 13 G HA3 -0.307 3.648 3.960 -0.008 0.000 0.217 13 G C 1.826 176.467 174.900 -0.433 0.000 1.168 13 G CA 1.281 45.769 45.100 -1.021 0.000 0.771 13 G HN 0.516 nan 8.290 nan 0.000 0.551 14 S N 0.645 116.172 115.700 -0.288 0.000 2.365 14 S HA -0.237 4.229 4.470 -0.008 0.000 0.225 14 S C 2.068 176.500 174.600 -0.280 0.000 1.039 14 S CA 1.912 59.961 58.200 -0.252 0.000 1.033 14 S CB -0.806 62.237 63.200 -0.262 0.000 0.887 14 S HN 0.530 nan 8.310 nan 0.000 0.447 15 H N 1.339 120.263 119.070 -0.244 0.000 2.387 15 H HA 0.048 4.600 4.556 -0.007 0.000 0.299 15 H C 2.480 177.729 175.328 -0.131 0.000 1.090 15 H CA 1.899 57.853 56.048 -0.156 0.000 1.332 15 H CB -0.835 28.808 29.762 -0.198 0.000 1.386 15 H HN 0.422 nan 8.280 nan 0.000 0.516 16 T N -0.646 113.839 114.554 -0.115 0.000 2.821 16 T HA -0.163 4.183 4.350 -0.008 0.000 0.267 16 T C 2.339 177.035 174.700 -0.007 0.000 1.046 16 T CA 1.220 63.283 62.100 -0.062 0.000 1.139 16 T CB -0.530 68.277 68.868 -0.102 0.000 0.871 16 T HN 0.462 nan 8.240 nan 0.000 0.454 17 C N 0.886 120.154 119.300 -0.053 0.000 2.429 17 C HA -0.032 4.424 4.460 -0.008 0.000 0.277 17 C C 2.810 177.786 174.990 -0.024 0.000 1.262 17 C CA 0.251 59.250 59.018 -0.031 0.000 1.733 17 C CB -1.153 26.546 27.740 -0.068 0.000 2.010 17 C HN 0.352 nan 8.230 nan 0.000 0.483 18 V N 0.719 120.601 119.914 -0.053 0.000 2.255 18 V HA -0.270 3.846 4.120 -0.008 0.000 0.247 18 V C 2.645 178.761 176.094 0.037 0.000 1.051 18 V CA 1.948 64.232 62.300 -0.028 0.000 1.018 18 V CB -0.770 31.016 31.823 -0.062 0.000 0.641 18 V HN 0.528 nan 8.190 nan 0.000 0.445 19 Q N -0.516 119.322 119.800 0.063 0.000 2.135 19 Q HA -0.173 4.163 4.340 -0.008 0.000 0.204 19 Q C 2.226 178.292 176.000 0.110 0.000 0.981 19 Q CA 1.647 57.504 55.803 0.090 0.000 0.856 19 Q CB -0.587 28.211 28.738 0.100 0.000 0.902 19 Q HN 0.567 nan 8.270 nan 0.000 0.425 20 L N -0.114 121.174 121.223 0.107 0.000 2.027 20 L HA -0.179 4.156 4.340 -0.008 0.000 0.206 20 L C 2.422 179.409 176.870 0.195 0.000 1.074 20 L CA 0.826 55.768 54.840 0.170 0.000 0.745 20 L CB -0.469 41.650 42.059 0.100 0.000 0.898 20 L HN 0.177 nan 8.230 nan 0.000 0.433 21 L N -0.950 120.334 121.223 0.102 0.000 2.017 21 L HA -0.256 4.079 4.340 -0.008 0.000 0.208 21 L C 2.678 179.580 176.870 0.053 0.000 1.073 21 L CA 1.308 56.189 54.840 0.068 0.000 0.745 21 L CB -0.647 41.430 42.059 0.029 0.000 0.894 21 L HN 0.321 nan 8.230 nan 0.000 0.432 22 Q N -0.011 119.823 119.800 0.057 0.000 2.197 22 Q HA -0.223 4.112 4.340 -0.008 0.000 0.207 22 Q C 1.369 177.387 176.000 0.029 0.000 0.984 22 Q CA 1.532 57.362 55.803 0.045 0.000 0.869 22 Q CB -0.237 28.537 28.738 0.059 0.000 0.906 22 Q HN 0.478 nan 8.270 nan 0.000 0.426 23 N N -0.986 117.744 118.700 0.050 0.000 2.383 23 N HA 0.058 4.794 4.740 -0.008 0.000 0.192 23 N C 0.395 175.773 175.510 -0.219 0.000 1.141 23 N CA 0.750 53.792 53.050 -0.013 0.000 0.851 23 N CB 0.637 39.191 38.487 0.113 0.000 0.976 23 N HN 0.369 nan 8.380 nan 0.000 0.465 24 G N -0.033 108.693 108.800 -0.123 0.000 2.155 24 G HA2 -0.284 3.671 3.960 -0.008 0.000 0.257 24 G HA3 -0.284 3.671 3.960 -0.008 0.000 0.257 24 G C -0.152 174.645 174.900 -0.171 0.000 0.983 24 G CA 0.001 45.019 45.100 -0.136 0.000 0.676 24 G HN 0.454 nan 8.290 nan 0.000 0.528 25 H N 0.655 119.738 119.070 0.021 0.000 2.607 25 H HA 0.262 4.814 4.556 -0.007 0.000 0.367 25 H C -0.239 175.101 175.328 0.019 0.000 1.181 25 H CA 0.119 56.179 56.048 0.020 0.000 1.402 25 H CB 0.714 30.488 29.762 0.020 0.000 1.474 25 H HN 0.211 nan 8.280 nan 0.000 0.596 26 D N 2.069 122.564 120.400 0.159 0.000 2.347 26 D HA 0.156 4.791 4.640 -0.008 0.000 0.235 26 D C -0.272 176.070 176.300 0.070 0.000 1.149 26 D CA -0.231 53.827 54.000 0.095 0.000 0.850 26 D CB 1.543 42.396 40.800 0.088 0.000 1.061 26 D HN 0.090 nan 8.370 nan 0.000 0.487 27 V N 3.834 123.770 119.914 0.037 0.000 2.427 27 V HA 0.339 4.454 4.120 -0.008 0.000 0.286 27 V C 0.161 176.227 176.094 -0.047 0.000 1.034 27 V CA -0.722 61.578 62.300 0.001 0.000 0.893 27 V CB 1.439 33.262 31.823 0.001 0.000 0.982 27 V HN 0.295 nan 8.190 nan 0.000 0.452 28 I N 6.097 126.625 120.570 -0.069 0.000 2.382 28 I HA 0.464 4.629 4.170 -0.008 0.000 0.286 28 I C -0.207 175.860 176.117 -0.083 0.000 1.002 28 I CA -0.021 61.196 61.300 -0.139 0.000 1.135 28 I CB 1.462 39.284 38.000 -0.297 0.000 1.288 28 I HN 0.395 nan 8.210 nan 0.000 0.448 29 I N 6.517 127.060 120.570 -0.045 0.000 2.353 29 I HA 0.357 4.523 4.170 -0.008 0.000 0.293 29 I C -0.758 175.305 176.117 -0.089 0.000 0.992 29 I CA -0.607 60.709 61.300 0.027 0.000 1.268 29 I CB 1.324 39.440 38.000 0.194 0.000 1.387 29 I HN 0.326 nan 8.210 nan 0.000 0.478 30 L N 7.263 128.451 121.223 -0.059 0.000 2.343 30 L HA 0.600 4.936 4.340 -0.008 0.000 0.278 30 L C -1.586 175.263 176.870 -0.034 0.000 0.996 30 L CA 0.109 54.863 54.840 -0.143 0.000 0.831 30 L CB 1.177 43.185 42.059 -0.085 0.000 1.232 30 L HN 0.654 nan 8.230 nan 0.000 0.413 31 D N 2.802 123.152 120.400 -0.083 0.000 2.753 31 D HA 0.222 4.858 4.640 -0.008 0.000 0.224 31 D C 0.082 176.425 176.300 0.071 0.000 1.213 31 D CA -0.200 53.852 54.000 0.087 0.000 0.833 31 D CB 2.068 43.022 40.800 0.256 0.000 1.607 31 D HN 0.771 nan 8.370 nan 0.000 0.463 32 N N 2.667 121.418 118.700 0.085 0.000 2.280 32 N HA 0.082 4.818 4.740 -0.008 0.000 0.192 32 N C 0.626 176.195 175.510 0.098 0.000 1.109 32 N CA -0.145 52.950 53.050 0.075 0.000 0.855 32 N CB 0.435 38.953 38.487 0.052 0.000 0.974 32 N HN 0.433 nan 8.380 nan 0.000 0.482 33 L N -0.045 121.251 121.223 0.121 0.000 4.232 33 L HA -0.306 4.030 4.340 -0.008 0.000 0.415 33 L C 1.633 178.542 176.870 0.064 0.000 1.168 33 L CA 0.278 55.176 54.840 0.097 0.000 0.966 33 L CB -2.953 39.171 42.059 0.109 0.000 2.052 33 L HN 0.639 nan 8.230 nan 0.000 0.887 34 C N -3.051 116.284 119.300 0.058 0.000 2.468 34 C HA 0.126 4.582 4.460 -0.008 0.000 0.277 34 C C 1.680 176.696 174.990 0.044 0.000 1.400 34 C CA 1.105 60.150 59.018 0.045 0.000 1.770 34 C CB -0.505 27.256 27.740 0.035 0.000 1.905 34 C HN 0.701 nan 8.230 nan 0.000 0.519 35 N N 0.559 119.287 118.700 0.047 0.000 2.240 35 N HA 0.212 4.948 4.740 -0.008 0.000 0.240 35 N C -0.418 175.119 175.510 0.046 0.000 1.277 35 N CA 0.514 53.593 53.050 0.048 0.000 0.873 35 N CB 0.798 39.315 38.487 0.051 0.000 1.222 35 N HN 0.818 nan 8.380 nan 0.000 0.507 36 S N -1.654 114.065 115.700 0.030 0.000 2.656 36 S HA 0.609 5.075 4.470 -0.008 0.000 0.273 36 S C -1.147 173.434 174.600 -0.032 0.000 1.168 36 S CA -0.941 57.253 58.200 -0.010 0.000 0.817 36 S CB 2.253 65.426 63.200 -0.045 0.000 1.146 36 S HN 0.008 nan 8.310 nan 0.000 0.475 37 K N -0.057 120.279 120.400 -0.107 0.000 2.318 37 K HA 0.507 4.823 4.320 -0.008 0.000 0.249 37 K C 0.467 176.934 176.600 -0.222 0.000 0.942 37 K CA -1.014 55.207 56.287 -0.110 0.000 0.808 37 K CB 1.859 34.334 32.500 -0.042 0.000 1.189 37 K HN 0.503 nan 8.250 nan 0.000 0.428 38 R N 0.437 120.817 120.500 -0.200 0.000 2.159 38 R HA -0.147 4.188 4.340 -0.008 0.000 0.237 38 R C 1.921 178.064 176.300 -0.261 0.000 1.131 38 R CA 1.842 57.759 56.100 -0.305 0.000 0.982 38 R CB -0.246 29.919 30.300 -0.225 0.000 0.868 38 R HN 0.734 nan 8.270 nan 0.000 0.453 39 S N 0.286 115.886 115.700 -0.167 0.000 2.402 39 S HA -0.156 4.310 4.470 -0.008 0.000 0.233 39 S C 2.024 176.520 174.600 -0.173 0.000 1.030 39 S CA 1.360 59.501 58.200 -0.098 0.000 1.003 39 S CB -0.593 62.630 63.200 0.038 0.000 0.813 39 S HN 0.210 nan 8.310 nan 0.000 0.477 40 V N 2.041 121.695 119.914 -0.433 0.000 2.626 40 V HA -0.068 4.047 4.120 -0.008 0.000 0.252 40 V C 2.128 178.027 176.094 -0.325 0.000 1.067 40 V CA 1.371 63.329 62.300 -0.570 0.000 1.081 40 V CB -0.724 30.507 31.823 -0.986 0.000 0.686 40 V HN 0.585 nan 8.190 nan 0.000 0.468 41 L N 0.830 121.864 121.223 -0.315 0.000 1.997 41 L HA -0.156 4.179 4.340 -0.008 0.000 0.216 41 L C 0.209 176.988 176.870 -0.152 0.000 1.074 41 L CA 2.315 57.000 54.840 -0.259 0.000 0.763 41 L CB -2.336 39.522 42.059 -0.335 0.000 0.890 41 L HN 0.350 nan 8.230 nan 0.000 0.434 42 P HA -0.098 nan 4.420 nan 0.000 0.218 42 P C 1.878 179.145 177.300 -0.054 0.000 1.149 42 P CA 1.113 64.184 63.100 -0.049 0.000 0.817 42 P CB -0.055 31.630 31.700 -0.026 0.000 0.785 43 V N -0.165 119.704 119.914 -0.074 0.000 2.358 43 V HA -0.204 3.911 4.120 -0.008 0.000 0.246 43 V C 2.535 178.544 176.094 -0.141 0.000 1.047 43 V CA 1.402 63.652 62.300 -0.084 0.000 1.035 43 V CB -1.152 30.646 31.823 -0.041 0.000 0.658 43 V HN 0.010 nan 8.190 nan 0.000 0.452 44 I N 0.353 120.824 120.570 -0.164 0.000 2.163 44 I HA -0.295 3.870 4.170 -0.008 0.000 0.243 44 I C 2.672 178.719 176.117 -0.117 0.000 1.085 44 I CA 2.234 63.431 61.300 -0.173 0.000 1.347 44 I CB -0.322 37.572 38.000 -0.178 0.000 1.044 44 I HN 0.420 nan 8.210 nan 0.000 0.408 45 E N 1.130 121.281 120.200 -0.081 0.000 2.077 45 E HA -0.282 4.063 4.350 -0.008 0.000 0.193 45 E C 2.367 178.955 176.600 -0.020 0.000 0.989 45 E CA 1.143 57.526 56.400 -0.029 0.000 0.800 45 E CB -0.020 29.700 29.700 0.033 0.000 0.746 45 E HN 0.285 nan 8.360 nan 0.000 0.452 46 R N 0.369 120.849 120.500 -0.033 0.000 2.070 46 R HA -0.141 4.195 4.340 -0.008 0.000 0.232 46 R C 2.534 178.808 176.300 -0.042 0.000 1.138 46 R CA 1.775 57.859 56.100 -0.026 0.000 0.936 46 R CB -0.366 29.917 30.300 -0.028 0.000 0.839 46 R HN 0.244 nan 8.270 nan 0.000 0.429 47 L N -0.383 120.781 121.223 -0.098 0.000 2.083 47 L HA -0.067 4.269 4.340 -0.008 0.000 0.209 47 L C 2.564 179.403 176.870 -0.052 0.000 1.083 47 L CA 1.370 56.133 54.840 -0.128 0.000 0.752 47 L CB -0.673 41.162 42.059 -0.373 0.000 0.899 47 L HN 0.502 nan 8.230 nan 0.000 0.433 48 G N -0.978 107.789 108.800 -0.055 0.000 2.448 48 G HA2 0.088 4.044 3.960 -0.008 0.000 0.218 48 G HA3 0.088 4.044 3.960 -0.008 0.000 0.218 48 G C 1.312 176.216 174.900 0.007 0.000 1.135 48 G CA 0.580 45.669 45.100 -0.018 0.000 0.784 48 G HN 0.544 nan 8.290 nan 0.000 0.543 49 G N -0.747 108.056 108.800 0.005 0.000 2.160 49 G HA2 -0.268 3.687 3.960 -0.008 0.000 0.251 49 G HA3 -0.268 3.687 3.960 -0.008 0.000 0.251 49 G C 0.107 175.024 174.900 0.028 0.000 1.008 49 G CA 1.002 46.113 45.100 0.018 0.000 0.724 49 G HN 0.854 nan 8.290 nan 0.000 0.514 50 K N -1.124 119.296 120.400 0.033 0.000 2.575 50 K HA 0.490 4.805 4.320 -0.008 0.000 0.279 50 K C -1.096 175.552 176.600 0.079 0.000 0.969 50 K CA -0.926 55.394 56.287 0.056 0.000 0.868 50 K CB 1.126 33.652 32.500 0.044 0.000 1.457 50 K HN 0.241 nan 8.250 nan 0.000 0.426 51 H N 2.848 121.926 119.070 0.013 0.000 2.668 51 H HA 0.401 4.953 4.556 -0.007 0.000 0.303 51 H C -2.319 173.024 175.328 0.025 0.000 1.074 51 H CA -1.390 54.667 56.048 0.015 0.000 1.406 51 H CB 1.124 30.898 29.762 0.020 0.000 1.442 51 H HN 0.243 nan 8.280 nan 0.000 0.482 52 P HA 0.201 nan 4.420 nan 0.000 0.298 52 P C -0.729 176.218 177.300 -0.590 0.000 1.314 52 P CA -0.769 62.093 63.100 -0.397 0.000 0.854 52 P CB 1.742 33.306 31.700 -0.225 0.000 1.019 53 T N 3.233 117.636 114.554 -0.251 0.000 2.817 53 T HA 0.345 4.690 4.350 -0.008 0.000 0.293 53 T C -0.566 174.134 174.700 -0.001 0.000 0.964 53 T CA 0.292 62.338 62.100 -0.090 0.000 1.085 53 T CB -0.193 68.672 68.868 -0.005 0.000 0.921 53 T HN 0.210 nan 8.240 nan 0.000 0.502 54 F N 4.340 124.240 119.950 -0.083 0.000 2.458 54 F HA 0.638 5.161 4.527 -0.008 0.000 0.336 54 F C -0.925 174.862 175.800 -0.023 0.000 1.114 54 F CA -1.041 56.923 58.000 -0.060 0.000 0.987 54 F CB 1.066 40.042 39.000 -0.040 0.000 1.130 54 F HN 0.239 nan 8.300 nan 0.000 0.458 55 V N 5.586 124.937 119.914 -0.937 0.000 2.525 55 V HA 0.275 4.390 4.120 -0.008 0.000 0.299 55 V C -0.570 174.862 176.094 -1.104 0.000 1.034 55 V CA -0.997 60.854 62.300 -0.750 0.000 0.863 55 V CB 1.623 33.243 31.823 -0.339 0.000 0.999 55 V HN 0.743 nan 8.190 nan 0.000 0.423 56 E N 2.921 122.680 120.200 -0.734 0.000 2.194 56 E HA 0.642 4.988 4.350 -0.008 0.000 0.284 56 E C 0.115 176.607 176.600 -0.182 0.000 1.035 56 E CA 0.132 56.298 56.400 -0.391 0.000 0.836 56 E CB 1.287 30.987 29.700 0.000 0.000 1.070 56 E HN 0.971 nan 8.360 nan 0.000 0.401 57 G N 3.358 112.084 108.800 -0.123 0.000 2.349 57 G HA2 0.079 4.035 3.960 -0.008 0.000 0.294 57 G HA3 0.079 4.035 3.960 -0.008 0.000 0.294 57 G C -1.775 173.113 174.900 -0.020 0.000 1.380 57 G CA -0.730 44.336 45.100 -0.058 0.000 0.811 57 G HN 0.495 nan 8.290 nan 0.000 0.519 58 D N 0.029 120.429 120.400 0.001 0.000 2.375 58 D HA 0.322 4.958 4.640 -0.008 0.000 0.247 58 D C 1.948 178.266 176.300 0.029 0.000 1.061 58 D CA -0.572 53.442 54.000 0.023 0.000 0.834 58 D CB 1.872 42.686 40.800 0.025 0.000 1.247 58 D HN 0.473 nan 8.370 nan 0.000 0.489 59 I N 1.261 121.864 120.570 0.055 0.000 2.530 59 I HA -0.215 3.950 4.170 -0.008 0.000 0.257 59 I C 1.703 177.840 176.117 0.034 0.000 1.179 59 I CA 0.797 62.131 61.300 0.056 0.000 1.440 59 I CB -0.099 37.970 38.000 0.115 0.000 1.087 59 I HN 0.139 nan 8.210 nan 0.000 0.440 60 R N 1.207 121.729 120.500 0.037 0.000 2.237 60 R HA -0.004 4.331 4.340 -0.008 0.000 0.219 60 R C 0.809 177.118 176.300 0.015 0.000 1.080 60 R CA 0.471 56.587 56.100 0.026 0.000 0.995 60 R CB -0.481 29.836 30.300 0.029 0.000 0.875 60 R HN 0.360 nan 8.270 nan 0.000 0.462 61 N N 1.808 120.516 118.700 0.015 0.000 2.807 61 N HA -0.057 4.678 4.740 -0.008 0.000 0.259 61 N C 0.483 175.998 175.510 0.009 0.000 1.149 61 N CA 0.152 53.209 53.050 0.011 0.000 1.042 61 N CB 0.706 39.199 38.487 0.011 0.000 1.367 61 N HN 0.203 nan 8.380 nan 0.000 0.516 62 E N 2.571 122.775 120.200 0.006 0.000 2.130 62 E HA -0.236 4.109 4.350 -0.008 0.000 0.196 62 E C 1.305 177.914 176.600 0.015 0.000 0.998 62 E CA 1.365 57.768 56.400 0.004 0.000 0.806 62 E CB 0.164 29.863 29.700 -0.003 0.000 0.738 62 E HN 0.647 nan 8.360 nan 0.000 0.459 63 A N 0.847 123.677 122.820 0.017 0.000 1.898 63 A HA -0.139 4.176 4.320 -0.008 0.000 0.216 63 A C 2.115 179.718 177.584 0.032 0.000 1.181 63 A CA 1.253 53.304 52.037 0.025 0.000 0.620 63 A CB -0.565 18.446 19.000 0.018 0.000 0.819 63 A HN 0.391 nan 8.150 nan 0.000 0.442 64 L N -0.801 120.436 121.223 0.024 0.000 2.056 64 L HA -0.123 4.212 4.340 -0.008 0.000 0.207 64 L C 2.317 179.207 176.870 0.033 0.000 1.078 64 L CA 1.885 56.740 54.840 0.025 0.000 0.749 64 L CB -0.487 41.579 42.059 0.012 0.000 0.901 64 L HN 0.283 nan 8.230 nan 0.000 0.433 65 M N -0.820 118.795 119.600 0.024 0.000 2.073 65 M HA -0.203 4.272 4.480 -0.008 0.000 0.258 65 M C 2.245 178.568 176.300 0.040 0.000 1.070 65 M CA 2.278 57.593 55.300 0.024 0.000 1.103 65 M CB -1.969 30.638 32.600 0.012 0.000 1.321 65 M HN 0.281 nan 8.290 nan 0.000 0.405 66 T N 0.120 114.703 114.554 0.047 0.000 2.759 66 T HA -0.187 4.158 4.350 -0.008 0.000 0.269 66 T C 1.830 176.614 174.700 0.139 0.000 1.042 66 T CA 1.664 63.808 62.100 0.072 0.000 1.140 66 T CB -0.218 68.705 68.868 0.091 0.000 0.864 66 T HN 0.474 nan 8.240 nan 0.000 0.455 67 E N 0.311 120.585 120.200 0.123 0.000 2.072 67 E HA -0.076 4.269 4.350 -0.008 0.000 0.191 67 E C 2.163 178.853 176.600 0.149 0.000 0.985 67 E CA 0.787 57.268 56.400 0.135 0.000 0.801 67 E CB -0.146 29.601 29.700 0.078 0.000 0.750 67 E HN 0.481 nan 8.360 nan 0.000 0.452 68 I N 0.870 121.519 120.570 0.132 0.000 2.142 68 I HA -0.309 3.856 4.170 -0.008 0.000 0.240 68 I C 2.441 178.687 176.117 0.215 0.000 1.078 68 I CA 0.861 62.282 61.300 0.201 0.000 1.343 68 I CB -0.260 37.796 38.000 0.093 0.000 1.046 68 I HN 0.204 nan 8.210 nan 0.000 0.405 69 L N -0.155 121.127 121.223 0.098 0.000 2.021 69 L HA -0.326 4.010 4.340 -0.008 0.000 0.215 69 L C 2.777 179.659 176.870 0.021 0.000 1.074 69 L CA 1.548 56.405 54.840 0.029 0.000 0.760 69 L CB -0.996 41.028 42.059 -0.059 0.000 0.889 69 L HN 0.393 nan 8.230 nan 0.000 0.433 70 H N -0.419 118.679 119.070 0.047 0.000 2.299 70 H HA -0.141 4.410 4.556 -0.007 0.000 0.302 70 H C 1.999 177.324 175.328 -0.004 0.000 1.078 70 H CA 1.663 57.721 56.048 0.018 0.000 1.323 70 H CB -0.151 29.613 29.762 0.004 0.000 1.381 70 H HN 0.307 nan 8.280 nan 0.000 0.498 71 D N 0.028 120.514 120.400 0.144 0.000 2.149 71 D HA -0.148 4.487 4.640 -0.008 0.000 0.194 71 D C 1.588 177.723 176.300 -0.274 0.000 1.001 71 D CA 1.290 55.240 54.000 -0.083 0.000 0.849 71 D CB -0.266 40.435 40.800 -0.166 0.000 0.939 71 D HN 0.553 nan 8.370 nan 0.000 0.449 72 H N -0.973 118.125 119.070 0.046 0.000 2.549 72 H HA 0.480 5.031 4.556 -0.008 0.000 0.279 72 H C 0.548 175.891 175.328 0.026 0.000 1.018 72 H CA 0.488 56.555 56.048 0.033 0.000 1.175 72 H CB 0.485 30.262 29.762 0.025 0.000 1.485 72 H HN 0.017 nan 8.280 nan 0.000 0.543 73 A N 1.580 124.459 122.820 0.099 0.000 2.610 73 A HA -0.196 4.119 4.320 -0.008 0.000 0.299 73 A C 0.441 178.055 177.584 0.051 0.000 1.487 73 A CA 0.098 52.170 52.037 0.057 0.000 0.743 73 A CB -2.406 16.623 19.000 0.049 0.000 1.070 73 A HN 0.268 nan 8.150 nan 0.000 0.439 74 I N 0.616 121.213 120.570 0.045 0.000 2.752 74 I HA 0.029 4.195 4.170 -0.008 0.000 0.287 74 I C 1.195 177.301 176.117 -0.020 0.000 1.188 74 I CA 0.533 61.844 61.300 0.018 0.000 1.427 74 I CB 0.267 38.275 38.000 0.013 0.000 1.365 74 I HN 0.496 nan 8.210 nan 0.000 0.585 75 D N 2.460 122.847 120.400 -0.021 0.000 2.394 75 D HA 0.017 4.653 4.640 -0.008 0.000 0.226 75 D C 0.778 177.035 176.300 -0.070 0.000 0.990 75 D CA 0.901 54.876 54.000 -0.042 0.000 0.902 75 D CB 0.945 41.734 40.800 -0.018 0.000 1.038 75 D HN 0.562 nan 8.370 nan 0.000 0.499 76 T N 0.117 114.637 114.554 -0.055 0.000 2.894 76 T HA 0.456 4.801 4.350 -0.008 0.000 0.309 76 T C -1.787 172.889 174.700 -0.040 0.000 1.208 76 T CA -0.567 61.498 62.100 -0.059 0.000 1.016 76 T CB 1.990 70.820 68.868 -0.064 0.000 1.192 76 T HN -0.289 nan 8.240 nan 0.000 0.491 77 V N 4.835 124.734 119.914 -0.025 0.000 2.531 77 V HA 0.568 4.683 4.120 -0.008 0.000 0.301 77 V C -0.364 175.609 176.094 -0.203 0.000 1.034 77 V CA -0.784 61.495 62.300 -0.034 0.000 0.865 77 V CB 1.607 33.501 31.823 0.118 0.000 0.995 77 V HN 0.794 nan 8.190 nan 0.000 0.424 78 I N 4.261 124.727 120.570 -0.173 0.000 2.330 78 I HA 0.348 4.513 4.170 -0.008 0.000 0.289 78 I C -0.452 175.495 176.117 -0.284 0.000 1.001 78 I CA -0.504 60.615 61.300 -0.302 0.000 1.193 78 I CB 0.932 38.804 38.000 -0.213 0.000 1.345 78 I HN 0.642 nan 8.210 nan 0.000 0.461 79 H N 6.893 125.642 119.070 -0.535 0.000 2.700 79 H HA 0.346 4.897 4.556 -0.008 0.000 0.269 79 H C -0.341 174.889 175.328 -0.163 0.000 1.222 79 H CA -0.815 55.093 56.048 -0.234 0.000 1.254 79 H CB 0.295 29.976 29.762 -0.136 0.000 1.413 79 H HN 0.443 nan 8.280 nan 0.000 0.507 80 F N 2.087 121.982 119.950 -0.093 0.000 2.656 80 F HA 0.336 4.858 4.527 -0.007 0.000 0.291 80 F C 1.707 177.435 175.800 -0.120 0.000 1.122 80 F CA 0.405 58.337 58.000 -0.114 0.000 1.427 80 F CB -0.144 38.836 39.000 -0.032 0.000 1.125 80 F HN 0.531 nan 8.300 nan 0.000 0.583 81 A N 0.876 123.757 122.820 0.102 0.000 2.546 81 A HA 0.485 4.800 4.320 -0.008 0.000 0.243 81 A C 0.772 178.405 177.584 0.080 0.000 1.063 81 A CA 1.012 53.131 52.037 0.137 0.000 0.757 81 A CB -0.787 18.361 19.000 0.247 0.000 0.991 81 A HN 0.567 nan 8.150 nan 0.000 0.503 82 G N 0.297 109.154 108.800 0.095 0.000 2.359 82 G HA2 0.389 4.344 3.960 -0.008 0.000 0.293 82 G HA3 0.389 4.344 3.960 -0.008 0.000 0.293 82 G C -1.222 173.697 174.900 0.031 0.000 1.300 82 G CA -0.923 44.222 45.100 0.075 0.000 0.888 82 G HN 0.848 nan 8.290 nan 0.000 0.541 83 L N 0.233 121.421 121.223 -0.059 0.000 2.322 83 L HA 0.613 4.948 4.340 -0.008 0.000 0.279 83 L C 0.976 177.940 176.870 0.156 0.000 1.036 83 L CA -0.688 54.052 54.840 -0.166 0.000 0.807 83 L CB 1.887 43.451 42.059 -0.824 0.000 1.226 83 L HN 0.930 nan 8.230 nan 0.000 0.433 84 K N 0.605 121.090 120.400 0.142 0.000 2.553 84 K HA 0.381 4.696 4.320 -0.008 0.000 0.205 84 K C 0.034 176.424 176.600 -0.350 0.000 1.168 84 K CA -0.351 55.817 56.287 -0.197 0.000 1.043 84 K CB 0.971 33.359 32.500 -0.186 0.000 0.967 84 K HN 0.439 nan 8.250 nan 0.000 0.585 85 A N 1.659 124.497 122.820 0.030 0.000 2.410 85 A HA 0.289 4.604 4.320 -0.008 0.000 0.292 85 A C 1.307 178.746 177.584 -0.242 0.000 1.232 85 A CA -0.544 51.450 52.037 -0.072 0.000 0.893 85 A CB 0.136 19.163 19.000 0.046 0.000 1.131 85 A HN 0.091 nan 8.150 nan 0.000 0.530 86 V N 4.070 123.806 119.914 -0.297 0.000 2.231 86 V HA -0.290 3.825 4.120 -0.008 0.000 0.248 86 V C 2.836 178.817 176.094 -0.189 0.000 1.054 86 V CA 2.856 65.019 62.300 -0.227 0.000 1.015 86 V CB -1.274 30.482 31.823 -0.112 0.000 0.638 86 V HN 0.968 nan 8.190 nan 0.000 0.444 87 G N -0.698 108.027 108.800 -0.124 0.000 2.469 87 G HA2 -0.341 3.615 3.960 -0.008 0.000 0.219 87 G HA3 -0.341 3.615 3.960 -0.008 0.000 0.219 87 G C 1.535 176.364 174.900 -0.118 0.000 1.150 87 G CA 1.088 46.129 45.100 -0.099 0.000 0.763 87 G HN 0.665 nan 8.290 nan 0.000 0.561 88 E N 1.079 121.204 120.200 -0.125 0.000 2.150 88 E HA -0.155 4.190 4.350 -0.008 0.000 0.193 88 E C 2.561 179.014 176.600 -0.245 0.000 0.985 88 E CA 1.526 57.871 56.400 -0.092 0.000 0.814 88 E CB -0.281 29.438 29.700 0.031 0.000 0.752 88 E HN 0.513 nan 8.360 nan 0.000 0.466 89 S N -0.009 115.318 115.700 -0.621 0.000 2.399 89 S HA -0.116 4.350 4.470 -0.008 0.000 0.231 89 S C 2.040 176.436 174.600 -0.339 0.000 1.022 89 S CA 1.177 58.820 58.200 -0.930 0.000 0.983 89 S CB -0.349 62.152 63.200 -1.165 0.000 0.803 89 S HN 0.188 nan 8.310 nan 0.000 0.480 90 V N 1.505 121.295 119.914 -0.206 0.000 2.548 90 V HA -0.060 4.055 4.120 -0.008 0.000 0.249 90 V C 2.764 178.830 176.094 -0.046 0.000 1.055 90 V CA 1.537 63.782 62.300 -0.092 0.000 1.065 90 V CB -0.598 31.185 31.823 -0.066 0.000 0.681 90 V HN 0.490 nan 8.190 nan 0.000 0.462 91 Q N 0.095 119.866 119.800 -0.048 0.000 2.302 91 Q HA 0.087 4.422 4.340 -0.008 0.000 0.202 91 Q C 0.897 176.914 176.000 0.028 0.000 0.936 91 Q CA 0.748 56.549 55.803 -0.003 0.000 0.886 91 Q CB 0.194 28.935 28.738 0.004 0.000 0.986 91 Q HN 0.537 nan 8.270 nan 0.000 0.487 92 K N 0.944 121.365 120.400 0.035 0.000 2.954 92 K HA 0.210 4.525 4.320 -0.008 0.000 0.171 92 K C -2.053 174.641 176.600 0.157 0.000 1.079 92 K CA -1.270 55.083 56.287 0.108 0.000 0.908 92 K CB 1.544 34.144 32.500 0.166 0.000 1.142 92 K HN -0.139 nan 8.250 nan 0.000 0.613 93 P HA -0.196 nan 4.420 nan 0.000 0.215 93 P C 1.252 178.724 177.300 0.288 0.000 1.153 93 P CA 1.149 64.347 63.100 0.164 0.000 0.853 93 P CB 0.233 32.068 31.700 0.225 0.000 0.788 94 L N -0.244 121.135 121.223 0.260 0.000 2.046 94 L HA -0.161 4.174 4.340 -0.008 0.000 0.208 94 L C 2.692 179.692 176.870 0.217 0.000 1.077 94 L CA 1.631 56.623 54.840 0.253 0.000 0.747 94 L CB -1.119 41.036 42.059 0.161 0.000 0.896 94 L HN 0.025 nan 8.230 nan 0.000 0.432 95 E N -0.477 119.836 120.200 0.188 0.000 2.085 95 E HA -0.240 4.106 4.350 -0.008 0.000 0.194 95 E C 2.187 178.804 176.600 0.028 0.000 0.994 95 E CA 1.584 58.049 56.400 0.108 0.000 0.801 95 E CB -0.119 29.647 29.700 0.110 0.000 0.743 95 E HN 0.442 nan 8.360 nan 0.000 0.453 96 Y N -0.433 119.876 120.300 0.014 0.000 2.114 96 Y HA -0.245 4.301 4.550 -0.008 0.000 0.284 96 Y C 2.182 178.053 175.900 -0.049 0.000 1.143 96 Y CA 1.472 59.543 58.100 -0.049 0.000 1.135 96 Y CB -0.703 37.662 38.460 -0.159 0.000 0.980 96 Y HN 0.135 nan 8.280 nan 0.000 0.499 97 Y N -0.325 120.095 120.300 0.199 0.000 2.207 97 Y HA -0.246 4.300 4.550 -0.007 0.000 0.287 97 Y C 2.310 178.250 175.900 0.067 0.000 1.156 97 Y CA 1.574 59.740 58.100 0.110 0.000 1.182 97 Y CB -0.752 37.757 38.460 0.081 0.000 0.979 97 Y HN 0.167 nan 8.280 nan 0.000 0.521 98 D N -0.517 119.999 120.400 0.194 0.000 2.084 98 D HA -0.160 4.476 4.640 -0.008 0.000 0.196 98 D C 1.850 178.195 176.300 0.075 0.000 0.985 98 D CA 1.407 55.475 54.000 0.112 0.000 0.826 98 D CB -0.263 40.588 40.800 0.085 0.000 0.978 98 D HN 0.158 nan 8.370 nan 0.000 0.456 99 N N -0.175 118.544 118.700 0.032 0.000 2.142 99 N HA -0.100 4.635 4.740 -0.008 0.000 0.186 99 N C 1.333 176.892 175.510 0.081 0.000 1.023 99 N CA 0.871 53.934 53.050 0.022 0.000 0.852 99 N CB -0.128 38.314 38.487 -0.074 0.000 0.998 99 N HN 0.234 nan 8.380 nan 0.000 0.424 100 N N 0.348 119.099 118.700 0.086 0.000 2.245 100 N HA -0.022 4.713 4.740 -0.008 0.000 0.185 100 N C 2.012 177.615 175.510 0.154 0.000 1.036 100 N CA 0.611 53.750 53.050 0.148 0.000 0.857 100 N CB -0.647 37.919 38.487 0.132 0.000 1.015 100 N HN -0.034 nan 8.380 nan 0.000 0.436 101 V N 1.606 121.606 119.914 0.143 0.000 2.273 101 V HA -0.108 4.008 4.120 -0.008 0.000 0.242 101 V C 2.110 178.239 176.094 0.059 0.000 1.035 101 V CA 1.568 63.932 62.300 0.105 0.000 1.013 101 V CB -0.796 31.117 31.823 0.151 0.000 0.652 101 V HN 0.273 nan 8.190 nan 0.000 0.452 102 N N 1.173 119.915 118.700 0.070 0.000 2.166 102 N HA -0.113 4.623 4.740 -0.008 0.000 0.186 102 N C 1.831 177.360 175.510 0.032 0.000 1.019 102 N CA 1.775 54.845 53.050 0.034 0.000 0.856 102 N CB -0.624 37.886 38.487 0.039 0.000 0.993 102 N HN 0.389 nan 8.380 nan 0.000 0.426 103 G N -0.958 107.883 108.800 0.069 0.000 2.491 103 G HA2 -0.266 3.690 3.960 -0.008 0.000 0.218 103 G HA3 -0.266 3.690 3.960 -0.008 0.000 0.218 103 G C 1.504 176.445 174.900 0.068 0.000 1.180 103 G CA 1.590 46.742 45.100 0.087 0.000 0.774 103 G HN 0.403 nan 8.290 nan 0.000 0.562 104 T N 0.961 115.581 114.554 0.110 0.000 2.867 104 T HA -0.082 4.263 4.350 -0.008 0.000 0.268 104 T C 2.226 176.849 174.700 -0.127 0.000 1.057 104 T CA 1.061 63.166 62.100 0.008 0.000 1.136 104 T CB -0.173 68.736 68.868 0.068 0.000 0.874 104 T HN 0.132 nan 8.240 nan 0.000 0.466 105 L N 1.492 122.659 121.223 -0.093 0.000 2.046 105 L HA -0.028 4.307 4.340 -0.008 0.000 0.208 105 L C 2.389 179.191 176.870 -0.112 0.000 1.077 105 L CA 1.671 56.434 54.840 -0.127 0.000 0.747 105 L CB -0.396 41.608 42.059 -0.092 0.000 0.896 105 L HN 0.009 nan 8.230 nan 0.000 0.432 106 R N -0.667 119.790 120.500 -0.070 0.000 2.092 106 R HA -0.110 4.225 4.340 -0.008 0.000 0.231 106 R C 2.176 178.439 176.300 -0.062 0.000 1.119 106 R CA 1.519 57.588 56.100 -0.052 0.000 0.970 106 R CB -1.139 29.147 30.300 -0.023 0.000 0.864 106 R HN 0.369 nan 8.270 nan 0.000 0.440 107 L N 2.010 123.180 121.223 -0.088 0.000 1.976 107 L HA -0.108 4.228 4.340 -0.008 0.000 0.209 107 L C 2.324 179.137 176.870 -0.096 0.000 1.071 107 L CA 1.589 56.373 54.840 -0.093 0.000 0.746 107 L CB -0.586 41.367 42.059 -0.177 0.000 0.890 107 L HN 0.186 nan 8.230 nan 0.000 0.432 108 I N -3.527 116.927 120.570 -0.193 0.000 2.567 108 I HA -0.148 4.018 4.170 -0.008 0.000 0.257 108 I C 2.047 178.108 176.117 -0.093 0.000 1.184 108 I CA 1.364 62.547 61.300 -0.195 0.000 1.451 108 I CB -0.746 36.974 38.000 -0.467 0.000 1.089 108 I HN 0.157 nan 8.210 nan 0.000 0.441 109 S N 1.656 117.294 115.700 -0.103 0.000 2.387 109 S HA 0.070 4.536 4.470 -0.008 0.000 0.226 109 S C 2.344 176.934 174.600 -0.016 0.000 1.026 109 S CA 1.167 59.326 58.200 -0.067 0.000 0.972 109 S CB -0.242 62.918 63.200 -0.066 0.000 0.814 109 S HN 0.675 nan 8.310 nan 0.000 0.477 110 A N 1.614 124.427 122.820 -0.012 0.000 1.933 110 A HA -0.043 4.272 4.320 -0.008 0.000 0.218 110 A C 2.123 179.716 177.584 0.016 0.000 1.175 110 A CA 1.309 53.350 52.037 0.007 0.000 0.628 110 A CB -0.605 18.398 19.000 0.005 0.000 0.814 110 A HN 0.445 nan 8.150 nan 0.000 0.444 111 M N -1.140 118.488 119.600 0.046 0.000 2.080 111 M HA -0.171 4.305 4.480 -0.008 0.000 0.260 111 M C 2.420 178.784 176.300 0.106 0.000 1.068 111 M CA 1.386 56.729 55.300 0.071 0.000 1.109 111 M CB -0.340 32.375 32.600 0.192 0.000 1.342 111 M HN 0.287 nan 8.290 nan 0.000 0.405 112 R N 0.185 120.800 120.500 0.191 0.000 2.096 112 R HA -0.133 4.202 4.340 -0.008 0.000 0.240 112 R C 2.240 178.587 176.300 0.079 0.000 1.139 112 R CA 1.812 58.024 56.100 0.185 0.000 0.952 112 R CB -1.097 29.261 30.300 0.096 0.000 0.854 112 R HN 0.446 nan 8.270 nan 0.000 0.436 113 A N 0.959 123.805 122.820 0.044 0.000 1.908 113 A HA -0.089 4.226 4.320 -0.008 0.000 0.218 113 A C 2.136 179.722 177.584 0.003 0.000 1.181 113 A CA 1.920 53.979 52.037 0.036 0.000 0.627 113 A CB -0.384 18.642 19.000 0.044 0.000 0.818 113 A HN 0.381 nan 8.150 nan 0.000 0.445 114 A N -1.106 121.653 122.820 -0.102 0.000 2.275 114 A HA 0.249 4.565 4.320 -0.008 0.000 0.212 114 A C 0.598 178.043 177.584 -0.232 0.000 1.201 114 A CA 0.485 52.309 52.037 -0.355 0.000 0.843 114 A CB -0.361 18.312 19.000 -0.546 0.000 0.873 114 A HN 0.605 nan 8.150 nan 0.000 0.492 115 N N -0.924 117.720 118.700 -0.095 0.000 2.780 115 N HA -0.122 4.613 4.740 -0.008 0.000 0.248 115 N C -0.461 174.962 175.510 -0.145 0.000 1.102 115 N CA 0.958 53.964 53.050 -0.074 0.000 0.697 115 N CB -2.008 36.454 38.487 -0.042 0.000 1.028 115 N HN 0.268 nan 8.380 nan 0.000 0.554 116 V N 0.711 120.512 119.914 -0.188 0.000 2.407 116 V HA 0.288 4.404 4.120 -0.008 0.000 0.278 116 V C 1.184 176.891 176.094 -0.646 0.000 1.037 116 V CA -0.256 61.869 62.300 -0.292 0.000 0.900 116 V CB 1.660 33.365 31.823 -0.196 0.000 0.983 116 V HN 0.344 nan 8.190 nan 0.000 0.459 117 K N 1.754 121.690 120.400 -0.773 0.000 2.592 117 K HA 0.411 4.726 4.320 -0.008 0.000 0.203 117 K C -0.187 175.876 176.600 -0.896 0.000 1.070 117 K CA -0.452 54.974 56.287 -1.435 0.000 1.062 117 K CB 0.439 32.299 32.500 -1.067 0.000 0.814 117 K HN 0.453 nan 8.250 nan 0.000 0.502 118 N N 1.353 119.751 118.700 -0.505 0.000 2.399 118 N HA 0.389 5.124 4.740 -0.008 0.000 0.280 118 N C -1.916 173.608 175.510 0.023 0.000 1.008 118 N CA -0.368 52.587 53.050 -0.159 0.000 0.894 118 N CB 1.396 39.820 38.487 -0.104 0.000 1.273 118 N HN 0.140 nan 8.380 nan 0.000 0.486 119 F N 1.910 121.851 119.950 -0.015 0.000 2.588 119 F HA 0.613 5.135 4.527 -0.008 0.000 0.310 119 F C -1.226 174.641 175.800 0.111 0.000 1.082 119 F CA -0.845 57.200 58.000 0.075 0.000 0.929 119 F CB 1.519 40.654 39.000 0.226 0.000 1.254 119 F HN 0.263 nan 8.300 nan 0.000 0.455 120 I N 5.736 126.064 120.570 -0.404 0.000 2.447 120 I HA 0.290 4.456 4.170 -0.008 0.000 0.287 120 I C -1.587 174.282 176.117 -0.414 0.000 1.023 120 I CA -0.741 60.394 61.300 -0.274 0.000 1.083 120 I CB 1.798 39.670 38.000 -0.213 0.000 1.245 120 I HN 0.411 nan 8.210 nan 0.000 0.434 121 F N 5.027 124.803 119.950 -0.290 0.000 2.495 121 F HA 0.448 4.970 4.527 -0.008 0.000 0.327 121 F C 0.177 175.846 175.800 -0.218 0.000 1.103 121 F CA -0.696 57.170 58.000 -0.222 0.000 0.949 121 F CB 1.892 40.948 39.000 0.094 0.000 1.142 121 F HN 0.267 nan 8.300 nan 0.000 0.457 122 S N 4.338 119.467 115.700 -0.951 0.000 2.498 122 S HA 0.202 4.668 4.470 -0.008 0.000 0.314 122 S C 0.223 173.889 174.600 -1.556 0.000 1.141 122 S CA -0.120 57.454 58.200 -1.044 0.000 1.087 122 S CB 0.018 62.858 63.200 -0.600 0.000 1.178 122 S HN 0.711 nan 8.310 nan 0.000 0.533 123 S N 2.412 117.380 115.700 -1.220 0.000 2.590 123 S HA 0.922 5.387 4.470 -0.008 0.000 0.282 123 S C -0.191 174.032 174.600 -0.627 0.000 1.136 123 S CA -0.265 57.450 58.200 -0.810 0.000 1.030 123 S CB 0.939 63.923 63.200 -0.359 0.000 1.195 123 S HN 0.846 nan 8.310 nan 0.000 0.506 124 A N -0.747 121.867 122.820 -0.344 0.000 2.604 124 A HA 0.745 5.060 4.320 -0.008 0.000 0.295 124 A C 0.402 177.864 177.584 -0.204 0.000 1.067 124 A CA -0.016 51.897 52.037 -0.207 0.000 0.683 124 A CB 0.454 19.396 19.000 -0.098 0.000 1.281 124 A HN 1.226 nan 8.150 nan 0.000 0.407 125 A N 0.372 123.026 122.820 -0.278 0.000 2.131 125 A HA -0.007 4.308 4.320 -0.008 0.000 0.220 125 A C 2.014 179.538 177.584 -0.100 0.000 1.158 125 A CA 2.756 54.614 52.037 -0.298 0.000 0.665 125 A CB -0.830 17.727 19.000 -0.739 0.000 0.795 125 A HN 1.478 nan 8.150 nan 0.000 0.460 126 T N -0.135 114.349 114.554 -0.116 0.000 2.803 126 T HA -0.144 4.202 4.350 -0.008 0.000 0.269 126 T C 1.809 176.414 174.700 -0.158 0.000 1.052 126 T CA 2.121 64.163 62.100 -0.097 0.000 1.136 126 T CB -0.835 68.024 68.868 -0.015 0.000 0.864 126 T HN 0.785 nan 8.240 nan 0.000 0.467 127 V N -1.209 118.563 119.914 -0.237 0.000 2.828 127 V HA -0.087 4.028 4.120 -0.008 0.000 0.260 127 V C 1.937 177.810 176.094 -0.369 0.000 1.101 127 V CA 1.391 63.507 62.300 -0.307 0.000 1.123 127 V CB -1.462 30.150 31.823 -0.352 0.000 0.704 127 V HN 0.551 nan 8.190 nan 0.000 0.493 128 Y N 2.283 122.407 120.300 -0.294 0.000 2.516 128 Y HA 0.440 4.985 4.550 -0.008 0.000 0.291 128 Y C 2.070 177.762 175.900 -0.347 0.000 1.131 128 Y CA 0.605 58.461 58.100 -0.405 0.000 1.281 128 Y CB -0.615 37.302 38.460 -0.904 0.000 1.013 128 Y HN 0.595 nan 8.280 nan 0.000 0.554 129 G N 0.286 109.000 108.800 -0.144 0.000 2.569 129 G HA2 -0.360 3.595 3.960 -0.008 0.000 0.259 129 G HA3 -0.360 3.595 3.960 -0.008 0.000 0.259 129 G C -0.479 174.368 174.900 -0.088 0.000 1.263 129 G CA 0.033 45.072 45.100 -0.103 0.000 0.928 129 G HN 0.261 nan 8.290 nan 0.000 0.572 130 D N 1.488 121.859 120.400 -0.047 0.000 2.545 130 D HA 0.231 4.866 4.640 -0.008 0.000 0.227 130 D C 0.205 176.495 176.300 -0.018 0.000 1.150 130 D CA -0.152 53.842 54.000 -0.010 0.000 1.046 130 D CB -0.748 40.054 40.800 0.004 0.000 1.098 130 D HN 0.388 nan 8.370 nan 0.000 0.502 131 N N 3.254 121.949 118.700 -0.008 0.000 2.439 131 N HA 0.161 4.896 4.740 -0.008 0.000 0.249 131 N C -1.689 173.887 175.510 0.111 0.000 1.003 131 N CA -1.678 51.369 53.050 -0.005 0.000 0.942 131 N CB 1.816 40.234 38.487 -0.116 0.000 1.115 131 N HN 0.175 nan 8.380 nan 0.000 0.505 132 P HA -0.067 nan 4.420 nan 0.000 0.221 132 P C -0.445 176.872 177.300 0.029 0.000 1.150 132 P CA 0.966 64.083 63.100 0.029 0.000 0.800 132 P CB 0.338 32.035 31.700 -0.005 0.000 0.787 133 K N 1.870 122.272 120.400 0.004 0.000 2.315 133 K HA 0.289 4.604 4.320 -0.008 0.000 0.291 133 K C 0.576 177.317 176.600 0.235 0.000 1.074 133 K CA -0.041 56.272 56.287 0.043 0.000 0.936 133 K CB -0.029 32.371 32.500 -0.167 0.000 1.049 133 K HN 0.275 nan 8.250 nan 0.000 0.471 134 I N 0.385 120.963 120.570 0.013 0.000 2.730 134 I HA 0.559 4.725 4.170 -0.008 0.000 0.298 134 I C -2.465 173.441 176.117 -0.352 0.000 1.089 134 I CA -2.799 58.325 61.300 -0.294 0.000 1.041 134 I CB 1.931 39.508 38.000 -0.706 0.000 1.235 134 I HN 0.332 nan 8.210 nan 0.000 0.423 135 P HA 0.192 nan 4.420 nan 0.000 0.272 135 P C -1.391 175.745 177.300 -0.273 0.000 1.240 135 P CA 0.106 62.814 63.100 -0.654 0.000 0.791 135 P CB 0.341 31.794 31.700 -0.411 0.000 0.978 136 Y N -0.531 119.506 120.300 -0.438 0.000 2.335 136 Y HA 0.275 4.821 4.550 -0.007 0.000 0.331 136 Y C 0.698 176.105 175.900 -0.822 0.000 1.094 136 Y CA -0.874 56.812 58.100 -0.691 0.000 1.253 136 Y CB 0.449 38.404 38.460 -0.842 0.000 1.203 136 Y HN -0.033 nan 8.280 nan 0.000 0.508 137 V N 3.823 123.016 119.914 -1.203 0.000 2.628 137 V HA 0.229 4.344 4.120 -0.008 0.000 0.306 137 V C 0.556 176.459 176.094 -0.317 0.000 1.045 137 V CA -0.995 60.870 62.300 -0.726 0.000 0.905 137 V CB 1.926 33.280 31.823 -0.781 0.000 0.997 137 V HN 0.653 nan 8.190 nan 0.000 0.436 138 E N 1.448 121.644 120.200 -0.006 0.000 2.209 138 E HA -0.183 4.163 4.350 -0.008 0.000 0.196 138 E C 2.036 178.692 176.600 0.094 0.000 0.993 138 E CA 1.464 57.937 56.400 0.122 0.000 0.819 138 E CB -0.137 29.599 29.700 0.061 0.000 0.745 138 E HN 0.858 nan 8.360 nan 0.000 0.477 139 S N 0.004 115.736 115.700 0.053 0.000 2.515 139 S HA -0.023 4.443 4.470 -0.008 0.000 0.231 139 S C 0.451 175.212 174.600 0.268 0.000 0.987 139 S CA -0.180 58.091 58.200 0.119 0.000 0.936 139 S CB -0.215 63.048 63.200 0.105 0.000 0.766 139 S HN -0.037 nan 8.310 nan 0.000 0.528 140 F N 3.892 123.912 119.950 0.116 0.000 2.471 140 F HA 0.455 4.979 4.527 -0.006 0.000 0.353 140 F C -1.894 173.950 175.800 0.073 0.000 1.113 140 F CA -3.246 54.812 58.000 0.098 0.000 1.262 140 F CB -0.463 38.612 39.000 0.124 0.000 1.146 140 F HN 0.087 nan 8.300 nan 0.000 0.578 141 P HA 0.128 nan 4.420 nan 0.000 0.274 141 P C -0.250 177.075 177.300 0.041 0.000 1.231 141 P CA -0.346 62.792 63.100 0.064 0.000 0.790 141 P CB 0.357 32.060 31.700 0.006 0.000 0.951 142 T N -0.706 113.821 114.554 -0.044 0.000 2.856 142 T HA 0.486 4.832 4.350 -0.008 0.000 0.306 142 T C 0.763 175.410 174.700 -0.087 0.000 1.062 142 T CA -0.151 61.878 62.100 -0.118 0.000 1.083 142 T CB 0.501 69.261 68.868 -0.180 0.000 0.984 142 T HN 0.522 nan 8.240 nan 0.000 0.542 143 G N -0.105 108.631 108.800 -0.106 0.000 3.122 143 G HA2 0.595 4.550 3.960 -0.008 0.000 0.180 143 G HA3 0.595 4.550 3.960 -0.008 0.000 0.180 143 G C -0.945 173.906 174.900 -0.081 0.000 1.279 143 G CA -0.866 44.184 45.100 -0.083 0.000 0.987 143 G HN 0.812 nan 8.290 nan 0.000 0.589 144 T N 2.695 117.210 114.554 -0.064 0.000 2.842 144 T HA 0.511 4.857 4.350 -0.008 0.000 0.308 144 T C -2.607 172.067 174.700 -0.044 0.000 1.041 144 T CA -0.729 61.341 62.100 -0.050 0.000 0.964 144 T CB 1.618 70.466 68.868 -0.034 0.000 0.972 144 T HN 0.194 nan 8.240 nan 0.000 0.460 145 P HA 0.202 nan 4.420 nan 0.000 0.268 145 P C 0.397 177.689 177.300 -0.013 0.000 1.205 145 P CA -0.228 62.847 63.100 -0.043 0.000 0.771 145 P CB 0.716 32.374 31.700 -0.070 0.000 0.858 146 Q N 0.297 120.098 119.800 0.002 0.000 2.360 146 Q HA 0.111 4.446 4.340 -0.008 0.000 0.202 146 Q C 0.209 176.220 176.000 0.018 0.000 0.915 146 Q CA 0.240 56.051 55.803 0.013 0.000 0.943 146 Q CB -0.146 28.602 28.738 0.017 0.000 1.064 146 Q HN 0.579 nan 8.270 nan 0.000 0.511 147 S N -2.766 112.945 115.700 0.019 0.000 2.634 147 S HA 0.569 5.035 4.470 -0.008 0.000 0.296 147 S C -2.300 172.292 174.600 -0.014 0.000 1.104 147 S CA -1.469 56.736 58.200 0.009 0.000 0.920 147 S CB 2.018 65.234 63.200 0.026 0.000 1.111 147 S HN -0.220 nan 8.310 nan 0.000 0.493 148 P HA -0.008 nan 4.420 nan 0.000 0.218 148 P C 1.202 178.342 177.300 -0.266 0.000 1.149 148 P CA 0.703 63.683 63.100 -0.201 0.000 0.817 148 P CB -0.128 31.403 31.700 -0.282 0.000 0.785 149 F N 1.031 120.819 119.950 -0.271 0.000 2.075 149 F HA -0.068 4.454 4.527 -0.007 0.000 0.297 149 F C 2.232 178.001 175.800 -0.051 0.000 1.113 149 F CA 2.179 60.106 58.000 -0.121 0.000 1.218 149 F CB -1.166 37.768 39.000 -0.110 0.000 0.984 149 F HN -0.125 nan 8.300 nan 0.000 0.472 150 G N 0.273 108.925 108.800 -0.247 0.000 2.422 150 G HA2 -0.246 3.709 3.960 -0.008 0.000 0.218 150 G HA3 -0.246 3.709 3.960 -0.008 0.000 0.218 150 G C 1.736 176.481 174.900 -0.258 0.000 1.146 150 G CA 0.815 45.717 45.100 -0.329 0.000 0.769 150 G HN 0.369 nan 8.290 nan 0.000 0.547 151 K N 0.840 121.162 120.400 -0.130 0.000 2.097 151 K HA -0.083 4.233 4.320 -0.008 0.000 0.205 151 K C 3.010 179.614 176.600 0.007 0.000 1.050 151 K CA 1.413 57.690 56.287 -0.017 0.000 0.938 151 K CB -0.150 32.430 32.500 0.133 0.000 0.718 151 K HN 0.464 nan 8.250 nan 0.000 0.442 152 S N 1.118 116.775 115.700 -0.071 0.000 2.399 152 S HA -0.108 4.358 4.470 -0.008 0.000 0.231 152 S C 1.799 176.379 174.600 -0.035 0.000 1.022 152 S CA 0.890 59.087 58.200 -0.005 0.000 0.983 152 S CB -0.051 63.107 63.200 -0.070 0.000 0.803 152 S HN 0.096 nan 8.310 nan 0.000 0.480 153 K N 0.984 121.277 120.400 -0.179 0.000 2.062 153 K HA 0.167 4.483 4.320 -0.008 0.000 0.205 153 K C 2.124 178.720 176.600 -0.007 0.000 1.051 153 K CA 0.810 57.050 56.287 -0.078 0.000 0.941 153 K CB -1.061 31.261 32.500 -0.296 0.000 0.719 153 K HN 0.413 nan 8.250 nan 0.000 0.440 154 L N 1.309 122.480 121.223 -0.087 0.000 2.046 154 L HA -0.066 4.270 4.340 -0.008 0.000 0.208 154 L C 2.199 179.037 176.870 -0.054 0.000 1.077 154 L CA 1.568 56.361 54.840 -0.079 0.000 0.747 154 L CB -0.495 41.504 42.059 -0.100 0.000 0.896 154 L HN 0.122 nan 8.230 nan 0.000 0.432 155 M N -1.841 117.742 119.600 -0.028 0.000 2.108 155 M HA -0.218 4.258 4.480 -0.008 0.000 0.261 155 M C 2.049 178.306 176.300 -0.072 0.000 1.066 155 M CA 1.654 56.935 55.300 -0.031 0.000 1.107 155 M CB -0.373 32.242 32.600 0.025 0.000 1.356 155 M HN 0.166 nan 8.290 nan 0.000 0.406 156 V N 0.140 120.007 119.914 -0.079 0.000 2.453 156 V HA -0.212 3.904 4.120 -0.008 0.000 0.247 156 V C 2.033 177.973 176.094 -0.257 0.000 1.048 156 V CA 1.694 63.862 62.300 -0.220 0.000 1.049 156 V CB -0.717 30.892 31.823 -0.357 0.000 0.672 156 V HN 0.470 nan 8.190 nan 0.000 0.457 157 E N -0.090 120.041 120.200 -0.116 0.000 2.118 157 E HA -0.287 4.059 4.350 -0.008 0.000 0.195 157 E C 2.310 178.840 176.600 -0.117 0.000 0.992 157 E CA 1.437 57.791 56.400 -0.077 0.000 0.804 157 E CB -0.151 29.541 29.700 -0.012 0.000 0.741 157 E HN 0.685 nan 8.360 nan 0.000 0.458 158 Q N 0.338 120.069 119.800 -0.115 0.000 2.079 158 Q HA -0.127 4.208 4.340 -0.008 0.000 0.200 158 Q C 2.311 178.223 176.000 -0.145 0.000 0.974 158 Q CA 1.029 56.762 55.803 -0.116 0.000 0.840 158 Q CB -0.079 28.599 28.738 -0.099 0.000 0.898 158 Q HN 0.324 nan 8.270 nan 0.000 0.430 159 I N 0.589 121.058 120.570 -0.168 0.000 2.226 159 I HA -0.291 3.875 4.170 -0.008 0.000 0.245 159 I C 2.102 178.064 176.117 -0.258 0.000 1.100 159 I CA 1.033 62.212 61.300 -0.202 0.000 1.374 159 I CB -0.153 37.721 38.000 -0.210 0.000 1.057 159 I HN 0.206 nan 8.210 nan 0.000 0.413 160 L N -0.176 120.883 121.223 -0.273 0.000 2.083 160 L HA -0.199 4.137 4.340 -0.008 0.000 0.209 160 L C 2.594 179.322 176.870 -0.238 0.000 1.083 160 L CA 1.456 56.118 54.840 -0.296 0.000 0.752 160 L CB -0.903 41.019 42.059 -0.228 0.000 0.899 160 L HN 0.247 nan 8.230 nan 0.000 0.433 161 T N -1.034 113.414 114.554 -0.178 0.000 2.708 161 T HA -0.185 4.161 4.350 -0.008 0.000 0.266 161 T C 1.466 176.067 174.700 -0.165 0.000 1.037 161 T CA 1.517 63.528 62.100 -0.148 0.000 1.146 161 T CB -0.231 68.568 68.868 -0.116 0.000 0.865 161 T HN 0.284 nan 8.240 nan 0.000 0.435 162 D N 0.802 121.097 120.400 -0.175 0.000 2.144 162 D HA -0.031 4.604 4.640 -0.008 0.000 0.199 162 D C 2.007 178.174 176.300 -0.221 0.000 0.984 162 D CA 0.488 54.384 54.000 -0.172 0.000 0.834 162 D CB -0.398 40.305 40.800 -0.160 0.000 0.955 162 D HN 0.210 nan 8.370 nan 0.000 0.465 163 L N 0.685 121.728 121.223 -0.301 0.000 2.093 163 L HA -0.119 4.216 4.340 -0.008 0.000 0.208 163 L C 2.046 178.652 176.870 -0.441 0.000 1.085 163 L CA 1.661 56.245 54.840 -0.427 0.000 0.755 163 L CB -0.535 41.149 42.059 -0.626 0.000 0.904 163 L HN -0.093 nan 8.230 nan 0.000 0.435 164 Q N 0.321 119.915 119.800 -0.343 0.000 2.084 164 Q HA -0.283 4.052 4.340 -0.008 0.000 0.202 164 Q C 2.315 178.227 176.000 -0.148 0.000 0.978 164 Q CA 2.023 57.694 55.803 -0.220 0.000 0.844 164 Q CB -0.166 28.501 28.738 -0.118 0.000 0.898 164 Q HN 0.654 nan 8.270 nan 0.000 0.426 165 K N -0.404 119.910 120.400 -0.144 0.000 2.103 165 K HA -0.123 4.193 4.320 -0.008 0.000 0.207 165 K C 1.817 178.357 176.600 -0.100 0.000 1.048 165 K CA 1.288 57.513 56.287 -0.103 0.000 0.930 165 K CB -0.093 32.348 32.500 -0.098 0.000 0.716 165 K HN 0.182 nan 8.250 nan 0.000 0.444 166 A N 0.132 122.869 122.820 -0.140 0.000 2.016 166 A HA -0.016 4.299 4.320 -0.008 0.000 0.217 166 A C 0.613 178.131 177.584 -0.110 0.000 1.162 166 A CA 0.735 52.696 52.037 -0.126 0.000 0.662 166 A CB 0.223 19.131 19.000 -0.154 0.000 0.812 166 A HN 0.304 nan 8.150 nan 0.000 0.450 167 Q N -0.655 119.062 119.800 -0.138 0.000 3.122 167 Q HA 0.187 4.522 4.340 -0.008 0.000 0.282 167 Q C -2.368 173.669 176.000 0.060 0.000 0.947 167 Q CA -1.624 54.153 55.803 -0.043 0.000 0.812 167 Q CB 1.222 29.890 28.738 -0.118 0.000 1.333 167 Q HN 0.349 nan 8.270 nan 0.000 0.430 168 P HA -0.179 nan 4.420 nan 0.000 0.229 168 P C 0.612 177.979 177.300 0.112 0.000 1.150 168 P CA 1.240 64.376 63.100 0.058 0.000 0.765 168 P CB 0.236 31.951 31.700 0.026 0.000 0.783 169 D N -2.732 117.767 120.400 0.165 0.000 2.347 169 D HA -0.112 4.523 4.640 -0.008 0.000 0.213 169 D C 0.332 176.735 176.300 0.172 0.000 0.985 169 D CA -0.151 53.934 54.000 0.142 0.000 0.879 169 D CB -0.825 40.030 40.800 0.092 0.000 0.919 169 D HN 0.093 nan 8.370 nan 0.000 0.526 170 W N 1.478 122.769 121.300 -0.014 0.000 2.181 170 W HA 0.309 4.965 4.660 -0.006 0.000 0.335 170 W C 0.749 177.275 176.519 0.011 0.000 1.310 170 W CA -0.214 57.127 57.345 -0.007 0.000 1.226 170 W CB 0.873 30.307 29.460 -0.043 0.000 1.155 170 W HN -0.238 nan 8.180 nan 0.000 0.565 171 S N 4.605 120.427 115.700 0.204 0.000 2.474 171 S HA 0.675 5.140 4.470 -0.008 0.000 0.321 171 S C -0.919 173.839 174.600 0.263 0.000 1.080 171 S CA -0.587 57.746 58.200 0.223 0.000 1.106 171 S CB -0.266 63.061 63.200 0.211 0.000 0.984 171 S HN 0.328 nan 8.310 nan 0.000 0.464 172 I N 4.034 124.714 120.570 0.182 0.000 2.447 172 I HA 0.508 4.673 4.170 -0.008 0.000 0.287 172 I C -0.067 176.166 176.117 0.192 0.000 1.023 172 I CA -0.799 60.658 61.300 0.262 0.000 1.083 172 I CB 1.876 40.030 38.000 0.256 0.000 1.245 172 I HN 0.715 nan 8.210 nan 0.000 0.434 173 A N 7.856 130.835 122.820 0.265 0.000 2.276 173 A HA 0.763 5.079 4.320 -0.008 0.000 0.316 173 A C -0.575 177.122 177.584 0.188 0.000 1.229 173 A CA -0.436 51.745 52.037 0.240 0.000 0.851 173 A CB 0.455 19.580 19.000 0.209 0.000 1.165 173 A HN 0.720 nan 8.150 nan 0.000 0.513 174 L N 4.094 125.404 121.223 0.146 0.000 2.283 174 L HA 0.321 4.657 4.340 -0.008 0.000 0.281 174 L C -0.743 176.172 176.870 0.075 0.000 1.033 174 L CA -0.155 54.764 54.840 0.133 0.000 0.848 174 L CB 0.593 42.712 42.059 0.099 0.000 1.226 174 L HN 0.569 nan 8.230 nan 0.000 0.429 175 L N 4.586 125.816 121.223 0.012 0.000 2.282 175 L HA 0.370 4.705 4.340 -0.008 0.000 0.287 175 L C 0.317 177.169 176.870 -0.030 0.000 1.075 175 L CA -0.354 54.507 54.840 0.034 0.000 0.839 175 L CB 0.273 42.333 42.059 0.002 0.000 1.219 175 L HN 0.571 nan 8.230 nan 0.000 0.434 176 R N 3.214 123.784 120.500 0.117 0.000 2.220 176 R HA 0.303 4.639 4.340 -0.008 0.000 0.340 176 R C -0.960 175.569 176.300 0.382 0.000 1.076 176 R CA -0.550 55.613 56.100 0.105 0.000 0.920 176 R CB 0.288 30.688 30.300 0.167 0.000 1.062 176 R HN 0.293 nan 8.270 nan 0.000 0.469 177 Y N 2.479 122.851 120.300 0.120 0.000 2.304 177 Y HA 0.158 4.704 4.550 -0.007 0.000 0.327 177 Y C 0.898 176.876 175.900 0.130 0.000 1.209 177 Y CA -1.195 57.035 58.100 0.217 0.000 1.299 177 Y CB 0.120 38.674 38.460 0.157 0.000 1.249 177 Y HN 0.381 nan 8.280 nan 0.000 0.519 178 F N 0.512 120.677 119.950 0.359 0.000 2.562 178 F HA 0.231 4.753 4.527 -0.008 0.000 0.202 178 F C 0.323 176.245 175.800 0.204 0.000 1.177 178 F CA -0.218 57.948 58.000 0.277 0.000 0.937 178 F CB -0.225 38.910 39.000 0.224 0.000 1.520 178 F HN 0.259 nan 8.300 nan 0.000 0.667 179 N N 1.148 119.994 118.700 0.244 0.000 2.621 179 N HA 0.314 5.049 4.740 -0.008 0.000 0.237 179 N C -2.865 172.786 175.510 0.235 0.000 0.997 179 N CA -1.592 51.545 53.050 0.145 0.000 0.918 179 N CB 0.802 39.210 38.487 -0.132 0.000 1.122 179 N HN -0.108 nan 8.380 nan 0.000 0.510 180 P HA 0.111 nan 4.420 nan 0.000 0.276 180 P C -0.418 177.043 177.300 0.269 0.000 1.243 180 P CA -0.285 62.922 63.100 0.179 0.000 0.768 180 P CB 0.917 32.652 31.700 0.058 0.000 0.856 181 V N -0.105 119.923 119.914 0.191 0.000 3.165 181 V HA 0.993 5.109 4.120 -0.008 0.000 0.309 181 V C 0.109 176.180 176.094 -0.039 0.000 1.267 181 V CA -0.349 62.057 62.300 0.177 0.000 1.067 181 V CB 1.203 33.124 31.823 0.163 0.000 1.082 181 V HN 0.922 nan 8.190 nan 0.000 0.451 182 G N -0.675 108.082 108.800 -0.072 0.000 2.610 182 G HA2 0.539 4.495 3.960 -0.008 0.000 0.304 182 G HA3 0.539 4.495 3.960 -0.008 0.000 0.304 182 G C -0.383 174.421 174.900 -0.161 0.000 1.309 182 G CA -0.074 44.806 45.100 -0.366 0.000 0.906 182 G HN 2.829 nan 8.290 nan 0.000 0.521 183 A N -1.557 121.194 122.820 -0.115 0.000 2.586 183 A HA 0.730 5.046 4.320 -0.008 0.000 0.290 183 A C -0.364 177.408 177.584 0.314 0.000 1.086 183 A CA 0.267 52.356 52.037 0.087 0.000 0.665 183 A CB 0.932 19.992 19.000 0.100 0.000 1.279 183 A HN 1.921 nan 8.150 nan 0.000 0.423 184 H N 1.314 120.601 119.070 0.360 0.000 2.964 184 H HA 0.101 4.653 4.556 -0.008 0.000 0.328 184 H C -1.467 174.007 175.328 0.243 0.000 1.030 184 H CA -0.308 55.910 56.048 0.283 0.000 1.445 184 H CB 1.214 31.050 29.762 0.123 0.000 1.449 184 H HN 0.276 nan 8.280 nan 0.000 0.581 185 P HA -0.217 nan 4.420 nan 0.000 0.218 185 P C 1.525 179.002 177.300 0.295 0.000 1.146 185 P CA 1.879 65.026 63.100 0.079 0.000 0.820 185 P CB 0.009 31.653 31.700 -0.095 0.000 0.778 186 S N -1.189 114.775 115.700 0.441 0.000 2.419 186 S HA 0.008 4.474 4.470 -0.008 0.000 0.233 186 S C 1.871 176.639 174.600 0.281 0.000 1.016 186 S CA 1.177 59.627 58.200 0.416 0.000 0.974 186 S CB -1.732 61.719 63.200 0.419 0.000 0.786 186 S HN 0.354 nan 8.310 nan 0.000 0.492 187 G N 0.856 109.828 108.800 0.286 0.000 2.148 187 G HA2 -0.217 3.738 3.960 -0.008 0.000 0.254 187 G HA3 -0.217 3.738 3.960 -0.008 0.000 0.254 187 G C 0.268 175.339 174.900 0.285 0.000 0.981 187 G CA 0.445 45.589 45.100 0.074 0.000 0.670 187 G HN 0.565 nan 8.290 nan 0.000 0.528 188 D N -0.470 120.079 120.400 0.248 0.000 2.398 188 D HA 0.315 4.951 4.640 -0.008 0.000 0.210 188 D C 1.059 177.333 176.300 -0.042 0.000 1.094 188 D CA 0.428 54.537 54.000 0.181 0.000 0.839 188 D CB 0.324 41.193 40.800 0.114 0.000 0.963 188 D HN 0.481 nan 8.370 nan 0.000 0.506 189 M N -0.233 119.262 119.600 -0.175 0.000 2.433 189 M HA 0.534 5.009 4.480 -0.008 0.000 0.290 189 M C -0.579 175.200 176.300 -0.868 0.000 1.173 189 M CA -0.461 54.517 55.300 -0.537 0.000 0.905 189 M CB 3.065 35.421 32.600 -0.407 0.000 1.692 189 M HN 0.030 nan 8.290 nan 0.000 0.462 190 G N 1.207 109.214 108.800 -1.323 0.000 2.340 190 G HA2 0.208 4.164 3.960 -0.008 0.000 0.299 190 G HA3 0.208 4.164 3.960 -0.008 0.000 0.299 190 G C -2.069 172.459 174.900 -0.621 0.000 1.291 190 G CA -0.792 43.608 45.100 -1.168 0.000 0.841 190 G HN 0.671 nan 8.290 nan 0.000 0.500 191 E N -0.199 119.705 120.200 -0.495 0.000 2.316 191 E HA 0.386 4.731 4.350 -0.008 0.000 0.275 191 E C -1.080 175.559 176.600 0.066 0.000 1.029 191 E CA -0.190 55.910 56.400 -0.500 0.000 0.871 191 E CB 0.954 30.057 29.700 -0.995 0.000 1.022 191 E HN 0.306 nan 8.360 nan 0.000 0.418 192 D N 6.130 126.616 120.400 0.142 0.000 2.607 192 D HA 0.267 4.902 4.640 -0.008 0.000 0.318 192 D C -2.457 173.926 176.300 0.138 0.000 1.212 192 D CA -1.968 52.192 54.000 0.266 0.000 0.861 192 D CB 0.628 41.708 40.800 0.465 0.000 1.064 192 D HN 0.238 nan 8.370 nan 0.000 0.500 193 P HA 0.167 nan 4.420 nan 0.000 0.271 193 P C -0.446 176.883 177.300 0.048 0.000 1.216 193 P CA -0.326 62.800 63.100 0.044 0.000 0.776 193 P CB 0.809 32.520 31.700 0.019 0.000 0.881 194 Q N 1.327 121.156 119.800 0.048 0.000 2.257 194 Q HA 0.511 4.847 4.340 -0.008 0.000 0.255 194 Q C 1.057 177.077 176.000 0.034 0.000 0.920 194 Q CA 0.255 56.083 55.803 0.042 0.000 0.927 194 Q CB 1.325 30.092 28.738 0.048 0.000 1.229 194 Q HN 0.885 nan 8.270 nan 0.000 0.433 195 G N 2.247 111.061 108.800 0.023 0.000 2.553 195 G HA2 -0.278 3.677 3.960 -0.008 0.000 0.242 195 G HA3 -0.278 3.677 3.960 -0.008 0.000 0.242 195 G C -0.193 174.718 174.900 0.019 0.000 1.277 195 G CA -0.614 44.500 45.100 0.023 0.000 0.910 195 G HN 0.601 nan 8.290 nan 0.000 0.576 196 I N 3.249 123.843 120.570 0.040 0.000 2.587 196 I HA 0.211 4.376 4.170 -0.008 0.000 0.284 196 I C -1.554 174.616 176.117 0.088 0.000 1.134 196 I CA -1.137 60.202 61.300 0.065 0.000 1.410 196 I CB 0.697 38.768 38.000 0.119 0.000 1.392 196 I HN 0.235 nan 8.210 nan 0.000 0.545 197 P HA 0.180 nan 4.420 nan 0.000 0.276 197 P C -0.454 176.965 177.300 0.198 0.000 1.230 197 P CA -0.179 62.987 63.100 0.110 0.000 0.776 197 P CB 0.659 32.402 31.700 0.072 0.000 0.888 198 N N 0.873 119.654 118.700 0.135 0.000 2.368 198 N HA -0.033 4.703 4.740 -0.008 0.000 0.176 198 N C -0.008 175.592 175.510 0.149 0.000 1.021 198 N CA 0.304 53.435 53.050 0.136 0.000 0.888 198 N CB -0.192 38.337 38.487 0.071 0.000 0.995 198 N HN 0.481 nan 8.380 nan 0.000 0.437 199 N N 0.554 119.331 118.700 0.129 0.000 2.483 199 N HA 0.116 4.851 4.740 -0.008 0.000 0.269 199 N C 0.603 176.193 175.510 0.133 0.000 1.209 199 N CA -0.528 52.604 53.050 0.135 0.000 0.969 199 N CB 1.222 39.788 38.487 0.131 0.000 1.173 199 N HN -0.044 nan 8.380 nan 0.000 0.475 200 L N 1.297 122.590 121.223 0.117 0.000 1.970 200 L HA -0.131 4.205 4.340 -0.008 0.000 0.212 200 L C 1.998 178.867 176.870 -0.001 0.000 1.071 200 L CA 1.779 56.641 54.840 0.037 0.000 0.751 200 L CB -0.587 41.495 42.059 0.040 0.000 0.889 200 L HN 0.739 nan 8.230 nan 0.000 0.432 201 M N 0.005 119.607 119.600 0.002 0.000 2.163 201 M HA -0.152 4.324 4.480 -0.008 0.000 0.258 201 M C -0.748 175.523 176.300 -0.049 0.000 1.071 201 M CA 2.632 57.914 55.300 -0.029 0.000 1.093 201 M CB -1.475 31.151 32.600 0.043 0.000 1.285 201 M HN 0.162 nan 8.290 nan 0.000 0.420 202 P HA -0.208 nan 4.420 nan 0.000 0.216 202 P C 1.377 178.652 177.300 -0.042 0.000 1.150 202 P CA 1.614 64.713 63.100 -0.002 0.000 0.837 202 P CB -0.538 31.163 31.700 0.002 0.000 0.786 203 Y N 0.536 120.780 120.300 -0.093 0.000 2.145 203 Y HA -0.155 4.391 4.550 -0.007 0.000 0.286 203 Y C 2.473 178.260 175.900 -0.187 0.000 1.145 203 Y CA 1.313 59.351 58.100 -0.104 0.000 1.148 203 Y CB -1.051 37.359 38.460 -0.083 0.000 0.981 203 Y HN -0.232 nan 8.280 nan 0.000 0.507 204 I N -0.288 120.248 120.570 -0.057 0.000 2.163 204 I HA -0.404 3.762 4.170 -0.008 0.000 0.243 204 I C 2.631 178.404 176.117 -0.573 0.000 1.085 204 I CA 1.387 62.478 61.300 -0.348 0.000 1.347 204 I CB -0.771 36.873 38.000 -0.594 0.000 1.044 204 I HN 0.307 nan 8.210 nan 0.000 0.408 205 A N -0.024 122.448 122.820 -0.579 0.000 1.940 205 A HA -0.278 4.037 4.320 -0.008 0.000 0.219 205 A C 2.228 179.785 177.584 -0.044 0.000 1.176 205 A CA 1.728 53.609 52.037 -0.261 0.000 0.631 205 A CB -0.604 18.424 19.000 0.048 0.000 0.814 205 A HN 0.530 nan 8.150 nan 0.000 0.446 206 Q N -0.801 118.908 119.800 -0.153 0.000 2.311 206 Q HA -0.017 4.319 4.340 -0.008 0.000 0.203 206 Q C 2.009 177.911 176.000 -0.163 0.000 0.954 206 Q CA 1.108 56.809 55.803 -0.170 0.000 0.885 206 Q CB -0.101 28.461 28.738 -0.293 0.000 0.963 206 Q HN 0.532 nan 8.270 nan 0.000 0.471 207 V N 0.605 120.416 119.914 -0.172 0.000 2.407 207 V HA -0.175 3.941 4.120 -0.008 0.000 0.245 207 V C 2.221 178.293 176.094 -0.037 0.000 1.041 207 V CA 1.688 63.937 62.300 -0.085 0.000 1.040 207 V CB -0.679 31.126 31.823 -0.030 0.000 0.671 207 V HN 0.334 nan 8.190 nan 0.000 0.455 208 A N -0.545 122.251 122.820 -0.041 0.000 1.902 208 A HA -0.172 4.143 4.320 -0.008 0.000 0.217 208 A C 2.363 180.039 177.584 0.154 0.000 1.181 208 A CA 1.935 53.976 52.037 0.007 0.000 0.623 208 A CB -0.721 18.279 19.000 -0.001 0.000 0.818 208 A HN 0.315 nan 8.150 nan 0.000 0.443 209 V N -0.683 119.388 119.914 0.261 0.000 3.078 209 V HA 0.172 4.288 4.120 -0.008 0.000 0.265 209 V C 1.652 177.814 176.094 0.114 0.000 1.122 209 V CA 1.754 64.215 62.300 0.269 0.000 1.141 209 V CB -0.470 31.457 31.823 0.175 0.000 0.735 209 V HN 1.284 nan 8.190 nan 0.000 0.498 210 G N -0.424 108.412 108.800 0.060 0.000 2.157 210 G HA2 -0.282 3.674 3.960 -0.008 0.000 0.239 210 G HA3 -0.282 3.674 3.960 -0.008 0.000 0.239 210 G C 1.117 176.012 174.900 -0.008 0.000 0.982 210 G CA 0.477 45.591 45.100 0.023 0.000 0.650 210 G HN 0.382 nan 8.290 nan 0.000 0.527 211 R N 0.084 120.566 120.500 -0.029 0.000 2.093 211 R HA 0.103 4.438 4.340 -0.008 0.000 0.224 211 R C 1.098 177.357 176.300 -0.069 0.000 1.101 211 R CA 0.902 56.968 56.100 -0.056 0.000 0.979 211 R CB 0.025 30.276 30.300 -0.082 0.000 0.877 211 R HN 0.518 nan 8.270 nan 0.000 0.441 212 R N -0.218 120.229 120.500 -0.088 0.000 2.778 212 R HA 0.124 4.460 4.340 -0.008 0.000 0.277 212 R C -0.029 176.267 176.300 -0.006 0.000 0.977 212 R CA -0.670 55.386 56.100 -0.074 0.000 0.950 212 R CB 1.271 31.455 30.300 -0.194 0.000 1.165 212 R HN -0.071 nan 8.270 nan 0.000 0.474 213 D N 0.586 121.009 120.400 0.038 0.000 2.096 213 D HA -0.068 4.567 4.640 -0.008 0.000 0.207 213 D C -0.033 176.309 176.300 0.070 0.000 0.976 213 D CA 1.338 55.363 54.000 0.042 0.000 0.875 213 D CB 0.270 41.091 40.800 0.035 0.000 1.009 213 D HN 0.279 nan 8.370 nan 0.000 0.449 214 S N -1.085 114.700 115.700 0.141 0.000 2.548 214 S HA 0.491 4.957 4.470 -0.008 0.000 0.286 214 S C -1.277 173.474 174.600 0.251 0.000 1.098 214 S CA -0.942 57.373 58.200 0.192 0.000 0.930 214 S CB 0.916 64.267 63.200 0.251 0.000 1.070 214 S HN 0.274 nan 8.310 nan 0.000 0.480 215 L N 4.717 126.007 121.223 0.112 0.000 2.360 215 L HA 0.728 5.063 4.340 -0.008 0.000 0.276 215 L C 0.107 176.663 176.870 -0.524 0.000 1.121 215 L CA 0.167 54.924 54.840 -0.139 0.000 0.845 215 L CB 0.528 42.490 42.059 -0.161 0.000 1.143 215 L HN 0.723 nan 8.230 nan 0.000 0.452 216 A N 7.052 129.409 122.820 -0.771 0.000 2.269 216 A HA 0.489 4.804 4.320 -0.008 0.000 0.302 216 A C -0.090 176.848 177.584 -1.077 0.000 1.266 216 A CA -0.452 50.964 52.037 -1.035 0.000 0.894 216 A CB -0.320 18.357 19.000 -0.538 0.000 1.147 216 A HN 0.750 nan 8.150 nan 0.000 0.537 217 I N 3.788 123.879 120.570 -0.799 0.000 2.281 217 I HA 0.112 4.277 4.170 -0.008 0.000 0.293 217 I C -0.682 175.306 176.117 -0.216 0.000 1.085 217 I CA -0.311 60.668 61.300 -0.535 0.000 1.257 217 I CB 0.231 37.974 38.000 -0.428 0.000 1.430 217 I HN 0.535 nan 8.210 nan 0.000 0.489 218 F N 5.316 125.264 119.950 -0.004 0.000 2.650 218 F HA 0.323 4.846 4.527 -0.007 0.000 0.338 218 F C 1.317 177.215 175.800 0.162 0.000 1.311 218 F CA -0.389 57.653 58.000 0.070 0.000 1.106 218 F CB -1.169 37.870 39.000 0.066 0.000 1.500 218 F HN 0.650 nan 8.300 nan 0.000 0.670 219 G N 2.809 111.765 108.800 0.261 0.000 3.190 219 G HA2 -0.156 3.799 3.960 -0.008 0.000 0.686 219 G HA3 -0.156 3.799 3.960 -0.008 0.000 0.686 219 G C -0.086 174.857 174.900 0.071 0.000 1.033 219 G CA -0.467 44.663 45.100 0.050 0.000 0.797 219 G HN 0.777 nan 8.290 nan 0.000 0.567 220 N N 0.427 119.084 118.700 -0.072 0.000 2.194 220 N HA 0.147 4.882 4.740 -0.008 0.000 0.231 220 N C 0.558 175.959 175.510 -0.181 0.000 1.247 220 N CA 0.688 53.653 53.050 -0.142 0.000 0.884 220 N CB 0.716 38.861 38.487 -0.569 0.000 1.146 220 N HN 0.622 nan 8.380 nan 0.000 0.516 221 D N -1.045 119.219 120.400 -0.227 0.000 2.462 221 D HA 0.086 4.721 4.640 -0.008 0.000 0.221 221 D C -0.357 175.862 176.300 -0.135 0.000 1.173 221 D CA -0.570 53.322 54.000 -0.180 0.000 0.831 221 D CB -0.618 40.080 40.800 -0.169 0.000 1.001 221 D HN 0.031 nan 8.370 nan 0.000 0.499 222 Y N 1.133 121.446 120.300 0.023 0.000 2.330 222 Y HA 0.291 4.836 4.550 -0.008 0.000 0.341 222 Y C -1.444 174.477 175.900 0.035 0.000 1.278 222 Y CA -1.878 56.246 58.100 0.042 0.000 1.453 222 Y CB 0.275 38.773 38.460 0.062 0.000 1.342 222 Y HN -0.106 nan 8.280 nan 0.000 0.590 223 P HA 0.107 nan 4.420 nan 0.000 0.212 223 P C -0.696 176.683 177.300 0.133 0.000 1.816 223 P CA -0.113 63.075 63.100 0.146 0.000 0.944 223 P CB -0.474 31.301 31.700 0.126 0.000 1.896 224 T N -3.912 110.723 114.554 0.135 0.000 2.905 224 T HA 0.332 4.678 4.350 -0.008 0.000 0.283 224 T C 1.199 175.945 174.700 0.078 0.000 1.031 224 T CA -0.696 61.470 62.100 0.110 0.000 1.002 224 T CB 1.627 70.566 68.868 0.117 0.000 1.200 224 T HN -0.047 nan 8.240 nan 0.000 0.560 225 E N 0.642 120.878 120.200 0.060 0.000 2.085 225 E HA -0.180 4.166 4.350 -0.008 0.000 0.194 225 E C 1.137 177.756 176.600 0.032 0.000 0.994 225 E CA 1.898 58.321 56.400 0.038 0.000 0.801 225 E CB -0.051 29.661 29.700 0.021 0.000 0.743 225 E HN 0.837 nan 8.360 nan 0.000 0.453 226 D N -2.067 118.357 120.400 0.039 0.000 2.433 226 D HA 0.083 4.718 4.640 -0.008 0.000 0.211 226 D C 1.225 177.544 176.300 0.031 0.000 1.114 226 D CA 0.708 54.728 54.000 0.032 0.000 0.837 226 D CB 0.653 41.474 40.800 0.035 0.000 0.984 226 D HN 0.181 nan 8.370 nan 0.000 0.505 227 G N 0.156 108.993 108.800 0.063 0.000 2.176 227 G HA2 -0.264 3.691 3.960 -0.008 0.000 0.253 227 G HA3 -0.264 3.691 3.960 -0.008 0.000 0.253 227 G C 0.524 175.526 174.900 0.169 0.000 0.979 227 G CA 0.709 45.855 45.100 0.077 0.000 0.641 227 G HN 0.854 nan 8.290 nan 0.000 0.530 228 T N -1.180 113.480 114.554 0.176 0.000 2.936 228 T HA 0.699 5.044 4.350 -0.008 0.000 0.282 228 T C 0.940 175.773 174.700 0.221 0.000 1.003 228 T CA 0.292 62.538 62.100 0.243 0.000 1.005 228 T CB 1.902 70.871 68.868 0.169 0.000 1.097 228 T HN 1.485 nan 8.240 nan 0.000 0.532 229 G N -0.084 108.828 108.800 0.187 0.000 2.491 229 G HA2 0.489 4.444 3.960 -0.008 0.000 0.242 229 G HA3 0.489 4.444 3.960 -0.008 0.000 0.242 229 G C -0.760 174.147 174.900 0.012 0.000 1.266 229 G CA -0.551 44.537 45.100 -0.020 0.000 0.844 229 G HN 0.773 nan 8.290 nan 0.000 0.571 230 V N 3.898 123.792 119.914 -0.033 0.000 2.448 230 V HA 0.621 4.736 4.120 -0.008 0.000 0.295 230 V C -0.036 175.990 176.094 -0.112 0.000 1.025 230 V CA -0.752 61.550 62.300 0.003 0.000 0.859 230 V CB 1.407 33.273 31.823 0.072 0.000 0.988 230 V HN 0.795 nan 8.190 nan 0.000 0.431 231 R N 1.929 122.352 120.500 -0.129 0.000 2.885 231 R HA 0.474 4.810 4.340 -0.008 0.000 0.260 231 R C -1.266 174.842 176.300 -0.319 0.000 1.107 231 R CA -0.898 54.957 56.100 -0.409 0.000 0.978 231 R CB 1.483 31.353 30.300 -0.718 0.000 1.227 231 R HN 0.649 nan 8.270 nan 0.000 0.473 232 D N 1.331 121.545 120.400 -0.310 0.000 2.454 232 D HA 0.212 4.848 4.640 -0.008 0.000 0.225 232 D C -0.917 175.261 176.300 -0.203 0.000 1.081 232 D CA -0.266 53.673 54.000 -0.101 0.000 0.864 232 D CB 0.133 40.992 40.800 0.098 0.000 1.040 232 D HN 0.214 nan 8.370 nan 0.000 0.517 233 Y N 2.789 123.151 120.300 0.104 0.000 2.316 233 Y HA 0.364 4.910 4.550 -0.007 0.000 0.331 233 Y C 0.647 176.621 175.900 0.124 0.000 1.083 233 Y CA -0.636 57.532 58.100 0.113 0.000 1.206 233 Y CB 1.326 39.830 38.460 0.074 0.000 1.195 233 Y HN 0.291 nan 8.280 nan 0.000 0.497 234 I N 3.488 124.220 120.570 0.269 0.000 2.499 234 I HA 0.267 4.433 4.170 -0.008 0.000 0.288 234 I C -0.637 175.604 176.117 0.206 0.000 1.048 234 I CA -0.819 60.619 61.300 0.231 0.000 1.062 234 I CB 0.836 38.983 38.000 0.244 0.000 1.238 234 I HN 0.648 nan 8.210 nan 0.000 0.426 235 H N 6.250 125.387 119.070 0.113 0.000 3.034 235 H HA -0.003 4.548 4.556 -0.008 0.000 0.324 235 H C 0.872 176.203 175.328 0.005 0.000 1.015 235 H CA 0.983 57.071 56.048 0.066 0.000 1.429 235 H CB 1.944 31.734 29.762 0.046 0.000 1.429 235 H HN 0.678 nan 8.280 nan 0.000 0.585 236 V N 6.325 126.188 119.914 -0.086 0.000 2.568 236 V HA -0.262 3.854 4.120 -0.008 0.000 0.253 236 V C 2.100 178.186 176.094 -0.014 0.000 1.072 236 V CA 1.682 63.846 62.300 -0.226 0.000 1.084 236 V CB -0.335 31.061 31.823 -0.710 0.000 0.676 236 V HN 0.696 nan 8.190 nan 0.000 0.469 237 M N -1.145 118.658 119.600 0.338 0.000 2.288 237 M HA -0.051 4.424 4.480 -0.008 0.000 0.266 237 M C 1.893 178.284 176.300 0.150 0.000 1.072 237 M CA 1.385 56.795 55.300 0.182 0.000 1.132 237 M CB -1.148 31.493 32.600 0.068 0.000 1.386 237 M HN 0.359 nan 8.290 nan 0.000 0.432 238 D N 0.558 121.075 120.400 0.195 0.000 2.117 238 D HA -0.096 4.540 4.640 -0.008 0.000 0.198 238 D C 2.046 178.601 176.300 0.426 0.000 0.982 238 D CA 0.849 55.023 54.000 0.290 0.000 0.828 238 D CB -0.062 40.889 40.800 0.252 0.000 0.967 238 D HN 0.148 nan 8.370 nan 0.000 0.464 239 L N 1.208 122.579 121.223 0.246 0.000 1.994 239 L HA -0.116 4.220 4.340 -0.008 0.000 0.208 239 L C 2.259 179.205 176.870 0.126 0.000 1.071 239 L CA 1.814 56.717 54.840 0.106 0.000 0.745 239 L CB -1.000 41.000 42.059 -0.098 0.000 0.892 239 L HN -0.046 nan 8.230 nan 0.000 0.431 240 A N -0.833 122.020 122.820 0.056 0.000 1.883 240 A HA -0.255 4.061 4.320 -0.008 0.000 0.217 240 A C 2.008 179.680 177.584 0.146 0.000 1.186 240 A CA 2.025 54.097 52.037 0.058 0.000 0.624 240 A CB -0.897 18.129 19.000 0.044 0.000 0.822 240 A HN 0.535 nan 8.150 nan 0.000 0.444 241 D N -0.342 120.171 120.400 0.187 0.000 2.104 241 D HA -0.112 4.524 4.640 -0.008 0.000 0.194 241 D C 2.083 178.476 176.300 0.154 0.000 0.994 241 D CA 1.566 55.696 54.000 0.216 0.000 0.830 241 D CB -0.894 40.074 40.800 0.279 0.000 0.959 241 D HN 0.452 nan 8.370 nan 0.000 0.452 242 G N -0.127 108.674 108.800 0.002 0.000 2.450 242 G HA2 -0.284 3.671 3.960 -0.008 0.000 0.220 242 G HA3 -0.284 3.671 3.960 -0.008 0.000 0.220 242 G C 1.312 175.962 174.900 -0.417 0.000 1.130 242 G CA 1.000 45.640 45.100 -0.766 0.000 0.760 242 G HN 0.352 nan 8.290 nan 0.000 0.557 243 H N -0.489 118.455 119.070 -0.211 0.000 2.395 243 H HA 0.056 4.607 4.556 -0.008 0.000 0.299 243 H C 2.735 178.012 175.328 -0.085 0.000 1.070 243 H CA 1.072 57.054 56.048 -0.109 0.000 1.356 243 H CB -0.149 29.625 29.762 0.020 0.000 1.401 243 H HN 0.221 nan 8.280 nan 0.000 0.524 244 V N -0.252 119.706 119.914 0.074 0.000 2.307 244 V HA -0.204 3.911 4.120 -0.008 0.000 0.245 244 V C 2.377 178.470 176.094 -0.002 0.000 1.045 244 V CA 1.418 63.738 62.300 0.033 0.000 1.024 244 V CB -0.603 31.273 31.823 0.089 0.000 0.651 244 V HN 0.239 nan 8.190 nan 0.000 0.449 245 V N 0.444 120.355 119.914 -0.004 0.000 2.295 245 V HA -0.263 3.852 4.120 -0.008 0.000 0.246 245 V C 2.767 178.810 176.094 -0.085 0.000 1.049 245 V CA 2.102 64.392 62.300 -0.016 0.000 1.024 245 V CB -1.215 30.614 31.823 0.011 0.000 0.648 245 V HN 0.549 nan 8.190 nan 0.000 0.447 246 A N -0.348 122.371 122.820 -0.168 0.000 1.883 246 A HA -0.317 3.999 4.320 -0.008 0.000 0.217 246 A C 2.320 179.842 177.584 -0.104 0.000 1.186 246 A CA 2.593 54.523 52.037 -0.180 0.000 0.624 246 A CB -0.597 18.263 19.000 -0.235 0.000 0.822 246 A HN 0.534 nan 8.150 nan 0.000 0.444 247 M N -0.610 118.932 119.600 -0.097 0.000 2.080 247 M HA -0.229 4.247 4.480 -0.008 0.000 0.260 247 M C 1.948 178.206 176.300 -0.070 0.000 1.068 247 M CA 2.401 57.649 55.300 -0.087 0.000 1.109 247 M CB -0.308 32.218 32.600 -0.122 0.000 1.342 247 M HN 0.557 nan 8.290 nan 0.000 0.405 248 E N 0.008 120.176 120.200 -0.053 0.000 2.072 248 E HA -0.170 4.176 4.350 -0.008 0.000 0.191 248 E C 1.941 178.537 176.600 -0.007 0.000 0.985 248 E CA 1.291 57.690 56.400 -0.003 0.000 0.801 248 E CB 0.038 29.773 29.700 0.058 0.000 0.750 248 E HN 0.551 nan 8.360 nan 0.000 0.452 249 K N 0.179 120.562 120.400 -0.028 0.000 2.243 249 K HA 0.033 4.349 4.320 -0.008 0.000 0.201 249 K C 1.934 178.500 176.600 -0.057 0.000 1.051 249 K CA 0.518 56.783 56.287 -0.036 0.000 0.970 249 K CB 0.244 32.715 32.500 -0.049 0.000 0.755 249 K HN 0.136 nan 8.250 nan 0.000 0.465 250 L N 0.778 121.961 121.223 -0.068 0.000 2.416 250 L HA 0.146 4.482 4.340 -0.008 0.000 0.216 250 L C 0.879 177.744 176.870 -0.008 0.000 1.098 250 L CA -0.423 54.365 54.840 -0.087 0.000 0.840 250 L CB -0.144 41.864 42.059 -0.084 0.000 0.981 250 L HN -0.017 nan 8.230 nan 0.000 0.462 251 A N 1.374 124.191 122.820 -0.005 0.000 2.580 251 A HA -0.031 4.285 4.320 -0.008 0.000 0.244 251 A C 0.790 178.381 177.584 0.012 0.000 1.045 251 A CA 0.371 52.409 52.037 0.003 0.000 0.761 251 A CB -0.250 18.743 19.000 -0.011 0.000 0.962 251 A HN 0.665 nan 8.150 nan 0.000 0.512 252 N N -0.208 118.501 118.700 0.017 0.000 2.878 252 N HA -0.155 4.581 4.740 -0.008 0.000 0.247 252 N C -0.181 175.361 175.510 0.053 0.000 1.021 252 N CA 1.721 54.782 53.050 0.019 0.000 0.873 252 N CB -1.045 37.444 38.487 0.003 0.000 1.128 252 N HN 0.851 nan 8.380 nan 0.000 0.571 253 K N 1.720 122.174 120.400 0.089 0.000 2.300 253 K HA 0.273 4.589 4.320 -0.008 0.000 0.264 253 K C -2.527 174.241 176.600 0.280 0.000 1.083 253 K CA -1.635 54.728 56.287 0.126 0.000 0.958 253 K CB 1.107 33.629 32.500 0.036 0.000 1.318 253 K HN -0.162 nan 8.250 nan 0.000 0.448 254 P HA 0.071 nan 4.420 nan 0.000 0.265 254 P C 0.005 177.391 177.300 0.143 0.000 1.193 254 P CA 0.383 63.581 63.100 0.163 0.000 0.765 254 P CB 1.005 32.768 31.700 0.105 0.000 0.823 255 G N 0.744 109.533 108.800 -0.020 0.000 2.334 255 G HA2 0.109 4.065 3.960 -0.008 0.000 0.315 255 G HA3 0.109 4.065 3.960 -0.008 0.000 0.315 255 G C -1.818 172.754 174.900 -0.547 0.000 1.284 255 G CA -0.761 44.206 45.100 -0.222 0.000 0.985 255 G HN 0.387 nan 8.290 nan 0.000 0.504 256 V N 2.091 121.709 119.914 -0.494 0.000 2.350 256 V HA 0.509 4.625 4.120 -0.008 0.000 0.285 256 V C -0.734 175.120 176.094 -0.401 0.000 1.014 256 V CA -0.887 61.180 62.300 -0.388 0.000 0.831 256 V CB 1.257 32.974 31.823 -0.176 0.000 1.000 256 V HN 0.697 nan 8.190 nan 0.000 0.433 257 H N 5.646 124.709 119.070 -0.012 0.000 2.641 257 H HA 0.509 5.060 4.556 -0.007 0.000 0.295 257 H C -0.268 174.910 175.328 -0.250 0.000 1.070 257 H CA -0.422 55.549 56.048 -0.128 0.000 1.257 257 H CB 1.251 31.057 29.762 0.072 0.000 1.393 257 H HN 0.466 nan 8.280 nan 0.000 0.464 258 I N 3.931 124.306 120.570 -0.325 0.000 2.359 258 I HA 0.231 4.396 4.170 -0.008 0.000 0.294 258 I C -0.726 175.076 176.117 -0.525 0.000 0.987 258 I CA -0.602 60.542 61.300 -0.260 0.000 1.225 258 I CB 0.832 38.745 38.000 -0.146 0.000 1.366 258 I HN 0.349 nan 8.210 nan 0.000 0.466 259 Y N 3.663 124.016 120.300 0.089 0.000 2.433 259 Y HA 0.329 4.875 4.550 -0.007 0.000 0.337 259 Y C -0.045 175.946 175.900 0.151 0.000 1.026 259 Y CA -1.100 57.059 58.100 0.097 0.000 1.037 259 Y CB 1.519 39.996 38.460 0.029 0.000 1.245 259 Y HN 0.458 nan 8.280 nan 0.000 0.443 260 N N 3.313 122.244 118.700 0.385 0.000 2.514 260 N HA 0.376 5.112 4.740 -0.008 0.000 0.277 260 N C -1.085 174.641 175.510 0.361 0.000 1.126 260 N CA -0.128 53.194 53.050 0.454 0.000 0.978 260 N CB 1.043 39.744 38.487 0.356 0.000 1.106 260 N HN 0.569 nan 8.380 nan 0.000 0.461 261 L N 1.868 123.344 121.223 0.422 0.000 2.337 261 L HA 0.592 4.927 4.340 -0.008 0.000 0.269 261 L C 0.747 177.871 176.870 0.422 0.000 1.018 261 L CA -0.567 54.450 54.840 0.294 0.000 0.876 261 L CB 1.050 43.147 42.059 0.063 0.000 1.236 261 L HN 0.517 nan 8.230 nan 0.000 0.436 262 G N 0.576 109.571 108.800 0.325 0.000 2.687 262 G HA2 0.535 4.491 3.960 -0.008 0.000 0.291 262 G HA3 0.535 4.491 3.960 -0.008 0.000 0.291 262 G C 0.136 175.120 174.900 0.139 0.000 1.420 262 G CA 0.176 45.373 45.100 0.162 0.000 0.796 262 G HN 0.364 nan 8.290 nan 0.000 0.485 263 A N -1.522 121.336 122.820 0.063 0.000 2.021 263 A HA 0.466 4.782 4.320 -0.008 0.000 0.216 263 A C 1.961 179.525 177.584 -0.033 0.000 1.163 263 A CA 1.664 53.706 52.037 0.009 0.000 0.676 263 A CB -0.597 18.416 19.000 0.023 0.000 0.818 263 A HN 2.673 nan 8.150 nan 0.000 0.453 264 G N -1.973 106.810 108.800 -0.028 0.000 2.132 264 G HA2 0.004 3.959 3.960 -0.008 0.000 0.234 264 G HA3 0.004 3.959 3.960 -0.008 0.000 0.234 264 G C 0.064 174.941 174.900 -0.039 0.000 0.989 264 G CA 0.490 45.603 45.100 0.022 0.000 0.676 264 G HN 1.673 nan 8.290 nan 0.000 0.522 265 V N -0.848 118.953 119.914 -0.188 0.000 3.087 265 V HA 0.916 5.032 4.120 -0.008 0.000 0.306 265 V C 0.339 176.132 176.094 -0.501 0.000 1.187 265 V CA 0.314 62.295 62.300 -0.532 0.000 0.999 265 V CB 2.157 33.785 31.823 -0.325 0.000 1.049 265 V HN 1.303 nan 8.190 nan 0.000 0.431 266 G N 2.506 110.802 108.800 -0.840 0.000 2.410 266 G HA2 0.688 4.643 3.960 -0.008 0.000 0.330 266 G HA3 0.688 4.643 3.960 -0.008 0.000 0.330 266 G C -1.118 173.645 174.900 -0.228 0.000 1.142 266 G CA -0.659 44.188 45.100 -0.421 0.000 0.902 266 G HN 0.846 nan 8.290 nan 0.000 0.491 267 N N -0.701 117.991 118.700 -0.014 0.000 2.235 267 N HA 0.503 5.238 4.740 -0.008 0.000 0.293 267 N C 0.010 175.591 175.510 0.118 0.000 1.083 267 N CA -0.663 52.421 53.050 0.057 0.000 0.801 267 N CB 2.297 40.861 38.487 0.128 0.000 1.559 267 N HN 0.653 nan 8.380 nan 0.000 0.472 268 S N 0.068 115.799 115.700 0.051 0.000 2.655 268 S HA 0.260 4.725 4.470 -0.008 0.000 0.265 268 S C 1.200 175.820 174.600 0.033 0.000 1.240 268 S CA -0.698 57.534 58.200 0.054 0.000 0.986 268 S CB 0.787 64.004 63.200 0.030 0.000 0.985 268 S HN 0.227 nan 8.310 nan 0.000 0.562 269 V N 1.199 121.122 119.914 0.016 0.000 2.343 269 V HA -0.138 3.977 4.120 -0.008 0.000 0.247 269 V C 2.445 178.452 176.094 -0.145 0.000 1.051 269 V CA 1.803 64.065 62.300 -0.064 0.000 1.036 269 V CB -1.189 30.594 31.823 -0.067 0.000 0.654 269 V HN 0.773 nan 8.190 nan 0.000 0.451 270 L N -0.230 120.922 121.223 -0.119 0.000 2.017 270 L HA -0.204 4.132 4.340 -0.008 0.000 0.208 270 L C 2.483 179.287 176.870 -0.109 0.000 1.073 270 L CA 1.717 56.465 54.840 -0.154 0.000 0.745 270 L CB -0.844 41.174 42.059 -0.068 0.000 0.894 270 L HN 0.351 nan 8.230 nan 0.000 0.432 271 D N -0.157 120.202 120.400 -0.068 0.000 2.116 271 D HA -0.179 4.457 4.640 -0.008 0.000 0.193 271 D C 2.267 178.517 176.300 -0.084 0.000 0.998 271 D CA 1.373 55.337 54.000 -0.060 0.000 0.836 271 D CB -0.368 40.407 40.800 -0.041 0.000 0.951 271 D HN 0.130 nan 8.370 nan 0.000 0.449 272 V N 0.729 120.563 119.914 -0.133 0.000 2.295 272 V HA -0.217 3.898 4.120 -0.008 0.000 0.246 272 V C 2.725 178.767 176.094 -0.087 0.000 1.049 272 V CA 1.087 63.283 62.300 -0.173 0.000 1.024 272 V CB -0.637 30.976 31.823 -0.350 0.000 0.648 272 V HN 0.050 nan 8.190 nan 0.000 0.447 273 V N 0.751 120.590 119.914 -0.126 0.000 2.252 273 V HA -0.356 3.759 4.120 -0.008 0.000 0.249 273 V C 2.183 178.273 176.094 -0.006 0.000 1.056 273 V CA 2.711 64.952 62.300 -0.098 0.000 1.022 273 V CB -1.044 30.633 31.823 -0.244 0.000 0.641 273 V HN 0.647 nan 8.190 nan 0.000 0.445 274 N N 0.086 118.766 118.700 -0.032 0.000 2.061 274 N HA -0.210 4.526 4.740 -0.008 0.000 0.193 274 N C 1.902 177.410 175.510 -0.004 0.000 1.030 274 N CA 1.274 54.321 53.050 -0.006 0.000 0.856 274 N CB -0.315 38.163 38.487 -0.016 0.000 1.023 274 N HN 0.513 nan 8.380 nan 0.000 0.424 275 A N 0.506 123.320 122.820 -0.009 0.000 1.933 275 A HA -0.144 4.172 4.320 -0.008 0.000 0.218 275 A C 1.912 179.481 177.584 -0.025 0.000 1.175 275 A CA 1.042 53.066 52.037 -0.021 0.000 0.628 275 A CB -0.696 18.289 19.000 -0.026 0.000 0.814 275 A HN 0.326 nan 8.150 nan 0.000 0.444 276 F N 0.667 120.556 119.950 -0.101 0.000 2.163 276 F HA -0.067 4.455 4.527 -0.008 0.000 0.297 276 F C 2.687 178.380 175.800 -0.179 0.000 1.094 276 F CA 1.518 59.445 58.000 -0.122 0.000 1.290 276 F CB -0.205 38.727 39.000 -0.112 0.000 1.017 276 F HN 0.188 nan 8.300 nan 0.000 0.483 277 S N 0.213 115.957 115.700 0.073 0.000 2.365 277 S HA -0.314 4.152 4.470 -0.008 0.000 0.225 277 S C 2.034 176.567 174.600 -0.111 0.000 1.039 277 S CA 1.847 60.036 58.200 -0.018 0.000 1.033 277 S CB -0.446 62.761 63.200 0.010 0.000 0.887 277 S HN 0.355 nan 8.310 nan 0.000 0.447 278 K N 1.292 121.633 120.400 -0.098 0.000 2.009 278 K HA -0.122 4.193 4.320 -0.008 0.000 0.210 278 K C 2.223 178.720 176.600 -0.171 0.000 1.049 278 K CA 1.386 57.608 56.287 -0.109 0.000 0.929 278 K CB -0.447 32.007 32.500 -0.078 0.000 0.714 278 K HN 0.285 nan 8.250 nan 0.000 0.440 279 A N 0.750 123.415 122.820 -0.258 0.000 1.908 279 A HA -0.205 4.110 4.320 -0.008 0.000 0.218 279 A C 2.502 179.807 177.584 -0.466 0.000 1.181 279 A CA 1.787 53.625 52.037 -0.333 0.000 0.627 279 A CB -1.093 17.640 19.000 -0.446 0.000 0.818 279 A HN 0.762 nan 8.150 nan 0.000 0.445 280 C N -2.325 116.517 119.300 -0.763 0.000 2.618 280 C HA 0.518 4.974 4.460 -0.008 0.000 0.264 280 C C 1.810 176.517 174.990 -0.471 0.000 1.334 280 C CA 0.145 58.490 59.018 -1.123 0.000 1.731 280 C CB -0.956 25.765 27.740 -1.698 0.000 1.852 280 C HN 1.780 nan 8.230 nan 0.000 0.566 281 G N 1.456 110.098 108.800 -0.264 0.000 2.176 281 G HA2 -0.216 3.740 3.960 -0.008 0.000 0.252 281 G HA3 -0.216 3.740 3.960 -0.008 0.000 0.252 281 G C -0.169 174.668 174.900 -0.105 0.000 1.024 281 G CA 0.716 45.738 45.100 -0.129 0.000 0.755 281 G HN 1.141 nan 8.290 nan 0.000 0.507 282 K N -1.131 119.191 120.400 -0.130 0.000 2.572 282 K HA 0.580 4.896 4.320 -0.008 0.000 0.263 282 K C -3.331 173.227 176.600 -0.070 0.000 0.932 282 K CA -2.011 54.225 56.287 -0.086 0.000 0.838 282 K CB 2.537 34.987 32.500 -0.084 0.000 1.366 282 K HN -0.034 nan 8.250 nan 0.000 0.425 283 P HA -0.008 nan 4.420 nan 0.000 0.263 283 P C -0.123 177.169 177.300 -0.013 0.000 1.195 283 P CA -0.315 62.775 63.100 -0.018 0.000 0.762 283 P CB 0.743 32.429 31.700 -0.023 0.000 0.799 284 V N 4.415 124.344 119.914 0.025 0.000 2.470 284 V HA 0.039 4.154 4.120 -0.008 0.000 0.276 284 V C 1.129 177.257 176.094 0.056 0.000 1.040 284 V CA -0.219 62.099 62.300 0.030 0.000 1.008 284 V CB -0.004 31.843 31.823 0.039 0.000 0.990 284 V HN 0.580 nan 8.190 nan 0.000 0.477 285 N N 4.732 123.434 118.700 0.004 0.000 2.492 285 N HA 0.241 4.976 4.740 -0.008 0.000 0.262 285 N C -0.854 174.676 175.510 0.035 0.000 1.202 285 N CA 0.240 53.266 53.050 -0.039 0.000 0.926 285 N CB 0.229 38.699 38.487 -0.029 0.000 1.078 285 N HN 0.626 nan 8.380 nan 0.000 0.454 286 Y N -0.103 120.147 120.300 -0.085 0.000 2.656 286 Y HA 0.508 5.053 4.550 -0.007 0.000 0.334 286 Y C -1.144 174.650 175.900 -0.178 0.000 1.179 286 Y CA -1.147 56.846 58.100 -0.178 0.000 1.050 286 Y CB 0.934 39.195 38.460 -0.332 0.000 1.308 286 Y HN 0.565 nan 8.280 nan 0.000 0.456 287 H N -0.204 118.803 119.070 -0.105 0.000 2.985 287 H HA 0.560 5.112 4.556 -0.008 0.000 0.360 287 H C -2.096 173.040 175.328 -0.321 0.000 1.221 287 H CA -1.575 54.352 56.048 -0.201 0.000 1.121 287 H CB 1.667 31.375 29.762 -0.091 0.000 1.854 287 H HN 0.610 nan 8.280 nan 0.000 0.551 288 F N 0.828 120.852 119.950 0.122 0.000 2.404 288 F HA 0.623 5.145 4.527 -0.008 0.000 0.345 288 F C 0.712 176.559 175.800 0.079 0.000 1.110 288 F CA 0.047 58.067 58.000 0.034 0.000 1.130 288 F CB 1.493 40.533 39.000 0.066 0.000 1.129 288 F HN 0.812 nan 8.300 nan 0.000 0.500 289 A N 4.396 127.335 122.820 0.199 0.000 2.437 289 A HA 0.906 5.222 4.320 -0.008 0.000 0.292 289 A C -2.741 174.980 177.584 0.229 0.000 1.173 289 A CA -1.976 50.198 52.037 0.228 0.000 0.785 289 A CB 1.161 20.304 19.000 0.238 0.000 1.351 289 A HN 0.418 nan 8.150 nan 0.000 0.431 290 P HA 0.236 nan 4.420 nan 0.000 0.272 290 P C -0.634 176.763 177.300 0.161 0.000 1.230 290 P CA -0.254 62.924 63.100 0.129 0.000 0.788 290 P CB 0.315 32.064 31.700 0.081 0.000 0.949 291 R N 0.833 121.383 120.500 0.083 0.000 2.640 291 R HA 0.076 4.412 4.340 -0.008 0.000 0.270 291 R C 0.910 177.251 176.300 0.068 0.000 1.024 291 R CA 0.121 56.295 56.100 0.124 0.000 1.085 291 R CB 0.154 30.485 30.300 0.053 0.000 0.963 291 R HN 0.476 nan 8.270 nan 0.000 0.426 292 R N 1.813 122.344 120.500 0.052 0.000 2.441 292 R HA -0.006 4.330 4.340 -0.008 0.000 0.284 292 R C -0.211 176.063 176.300 -0.043 0.000 1.070 292 R CA -0.416 55.569 56.100 -0.191 0.000 1.047 292 R CB 0.777 30.849 30.300 -0.382 0.000 1.016 292 R HN 0.440 nan 8.270 nan 0.000 0.477 293 E N 2.128 122.283 120.200 -0.075 0.000 2.417 293 E HA 0.031 4.376 4.350 -0.008 0.000 0.261 293 E C 0.588 177.191 176.600 0.004 0.000 1.000 293 E CA 1.418 57.807 56.400 -0.019 0.000 0.919 293 E CB 0.981 30.659 29.700 -0.037 0.000 0.955 293 E HN 0.924 nan 8.360 nan 0.000 0.455 294 G N 4.263 113.088 108.800 0.042 0.000 2.176 294 G HA2 -0.227 3.729 3.960 -0.008 0.000 0.253 294 G HA3 -0.227 3.729 3.960 -0.008 0.000 0.253 294 G C -0.059 174.890 174.900 0.082 0.000 0.979 294 G CA 0.079 45.211 45.100 0.054 0.000 0.641 294 G HN 0.522 nan 8.290 nan 0.000 0.530 295 D N 0.765 121.228 120.400 0.105 0.000 2.383 295 D HA 0.463 5.098 4.640 -0.008 0.000 0.252 295 D C 1.167 177.523 176.300 0.094 0.000 1.166 295 D CA 0.029 54.101 54.000 0.120 0.000 0.879 295 D CB 0.939 41.830 40.800 0.152 0.000 1.164 295 D HN 0.322 nan 8.370 nan 0.000 0.462 296 L N 4.248 125.531 121.223 0.100 0.000 2.439 296 L HA 0.201 4.536 4.340 -0.008 0.000 0.261 296 L C -0.942 175.837 176.870 -0.151 0.000 1.153 296 L CA -1.479 53.406 54.840 0.074 0.000 0.808 296 L CB 0.851 43.046 42.059 0.226 0.000 1.126 296 L HN 0.273 nan 8.230 nan 0.000 0.460 297 P HA 0.007 nan 4.420 nan 0.000 0.214 297 P C -0.447 176.721 177.300 -0.221 0.000 1.162 297 P CA 0.753 63.562 63.100 -0.485 0.000 0.871 297 P CB 0.349 31.961 31.700 -0.146 0.000 0.783 298 A N -1.125 121.679 122.820 -0.026 0.000 2.513 298 A HA 0.663 4.979 4.320 -0.008 0.000 0.296 298 A C -1.712 175.901 177.584 0.049 0.000 1.052 298 A CA -0.554 51.497 52.037 0.022 0.000 0.714 298 A CB 0.604 19.675 19.000 0.119 0.000 1.279 298 A HN 0.218 nan 8.150 nan 0.000 0.397 299 Y N -1.605 118.665 120.300 -0.050 0.000 2.604 299 Y HA 0.770 5.316 4.550 -0.007 0.000 0.331 299 Y C -1.298 174.554 175.900 -0.079 0.000 1.158 299 Y CA -1.549 56.316 58.100 -0.392 0.000 1.056 299 Y CB 0.294 38.331 38.460 -0.705 0.000 1.330 299 Y HN 1.390 nan 8.280 nan 0.000 0.457 300 W N 1.015 122.219 121.300 -0.160 0.000 3.025 300 W HA 0.960 5.617 4.660 -0.006 0.000 0.343 300 W C -1.656 174.682 176.519 -0.301 0.000 1.246 300 W CA -1.686 55.562 57.345 -0.162 0.000 1.178 300 W CB 0.973 30.321 29.460 -0.187 0.000 1.463 300 W HN 0.853 nan 8.180 nan 0.000 0.578 301 A N 1.338 123.881 122.820 -0.462 0.000 2.293 301 A HA 0.428 4.744 4.320 -0.008 0.000 0.302 301 A C -0.777 176.672 177.584 -0.225 0.000 1.119 301 A CA -0.296 51.296 52.037 -0.741 0.000 0.823 301 A CB 0.721 18.917 19.000 -1.340 0.000 1.097 301 A HN 0.625 nan 8.150 nan 0.000 0.491 302 D N 1.808 122.091 120.400 -0.194 0.000 2.443 302 D HA 0.450 5.086 4.640 -0.008 0.000 0.221 302 D C 0.399 176.683 176.300 -0.027 0.000 1.097 302 D CA 0.128 54.081 54.000 -0.078 0.000 0.865 302 D CB 1.187 41.918 40.800 -0.116 0.000 1.034 302 D HN 0.439 nan 8.370 nan 0.000 0.511 303 A N 2.981 125.813 122.820 0.019 0.000 2.415 303 A HA 0.127 4.442 4.320 -0.008 0.000 0.248 303 A C 1.876 179.531 177.584 0.117 0.000 1.299 303 A CA -0.189 51.908 52.037 0.101 0.000 0.899 303 A CB 0.094 19.188 19.000 0.157 0.000 0.997 303 A HN 0.476 nan 8.150 nan 0.000 0.506 304 S N 0.453 116.199 115.700 0.077 0.000 2.370 304 S HA -0.201 4.264 4.470 -0.008 0.000 0.226 304 S C 1.985 176.655 174.600 0.117 0.000 1.033 304 S CA 1.763 60.008 58.200 0.075 0.000 1.011 304 S CB -0.167 63.065 63.200 0.053 0.000 0.852 304 S HN 0.735 nan 8.310 nan 0.000 0.457 305 K N 1.269 121.762 120.400 0.156 0.000 2.032 305 K HA -0.120 4.195 4.320 -0.008 0.000 0.209 305 K C 2.242 179.026 176.600 0.307 0.000 1.048 305 K CA 1.323 57.749 56.287 0.231 0.000 0.927 305 K CB -0.344 32.315 32.500 0.264 0.000 0.712 305 K HN 0.333 nan 8.250 nan 0.000 0.441 306 A N 1.207 124.213 122.820 0.309 0.000 1.969 306 A HA -0.189 4.126 4.320 -0.008 0.000 0.218 306 A C 1.891 179.559 177.584 0.140 0.000 1.169 306 A CA 1.798 53.913 52.037 0.129 0.000 0.635 306 A CB -0.548 18.575 19.000 0.204 0.000 0.810 306 A HN 0.461 nan 8.150 nan 0.000 0.445 307 D N -0.103 120.388 120.400 0.152 0.000 2.078 307 D HA -0.203 4.433 4.640 -0.008 0.000 0.193 307 D C 2.142 178.479 176.300 0.062 0.000 0.990 307 D CA 1.581 55.626 54.000 0.076 0.000 0.827 307 D CB -0.175 40.643 40.800 0.030 0.000 0.975 307 D HN 0.244 nan 8.370 nan 0.000 0.451 308 R N 1.050 121.595 120.500 0.075 0.000 2.097 308 R HA -0.135 4.201 4.340 -0.008 0.000 0.236 308 R C 2.261 178.603 176.300 0.071 0.000 1.135 308 R CA 2.166 58.307 56.100 0.069 0.000 0.934 308 R CB -0.688 29.664 30.300 0.086 0.000 0.846 308 R HN 0.310 nan 8.270 nan 0.000 0.431 309 E N -0.693 119.567 120.200 0.101 0.000 2.112 309 E HA -0.024 4.321 4.350 -0.008 0.000 0.190 309 E C 1.530 178.137 176.600 0.011 0.000 0.979 309 E CA 1.115 57.570 56.400 0.091 0.000 0.814 309 E CB 0.113 29.942 29.700 0.215 0.000 0.762 309 E HN 0.324 nan 8.360 nan 0.000 0.460 310 L N 0.195 121.390 121.223 -0.047 0.000 2.766 310 L HA 0.214 4.549 4.340 -0.008 0.000 0.242 310 L C 0.206 177.093 176.870 0.029 0.000 1.136 310 L CA -0.341 54.461 54.840 -0.064 0.000 0.933 310 L CB 0.114 42.054 42.059 -0.197 0.000 1.241 310 L HN 0.072 nan 8.230 nan 0.000 0.522 311 N N 0.403 119.129 118.700 0.044 0.000 2.740 311 N HA -0.259 4.477 4.740 -0.008 0.000 0.248 311 N C -0.751 174.805 175.510 0.077 0.000 1.062 311 N CA 0.445 53.521 53.050 0.042 0.000 0.704 311 N CB -0.973 37.529 38.487 0.025 0.000 0.968 311 N HN 0.536 nan 8.380 nan 0.000 0.547 312 W N 1.329 122.583 121.300 -0.077 0.000 2.632 312 W HA 0.647 5.302 4.660 -0.008 0.000 0.328 312 W C -0.095 176.394 176.519 -0.049 0.000 1.044 312 W CA -0.695 56.609 57.345 -0.069 0.000 1.225 312 W CB 0.820 30.220 29.460 -0.101 0.000 1.396 312 W HN 0.269 nan 8.180 nan 0.000 0.499 313 R N 4.188 123.951 120.500 -1.228 0.000 2.734 313 R HA 0.639 4.974 4.340 -0.008 0.000 0.271 313 R C -1.123 174.379 176.300 -1.331 0.000 1.021 313 R CA -0.943 54.458 56.100 -1.164 0.000 0.893 313 R CB 0.801 30.809 30.300 -0.487 0.000 1.244 313 R HN 0.519 nan 8.270 nan 0.000 0.464 314 V N -0.672 118.703 119.914 -0.900 0.000 3.003 314 V HA 0.389 4.505 4.120 -0.008 0.000 0.305 314 V C 0.856 176.761 176.094 -0.315 0.000 1.078 314 V CA 0.583 62.588 62.300 -0.492 0.000 1.083 314 V CB 1.229 32.931 31.823 -0.202 0.000 1.039 314 V HN 1.094 nan 8.190 nan 0.000 0.481 315 T N -0.167 114.262 114.554 -0.209 0.000 2.958 315 T HA 0.357 4.702 4.350 -0.008 0.000 0.256 315 T C 0.730 175.357 174.700 -0.121 0.000 0.983 315 T CA -0.413 61.592 62.100 -0.159 0.000 0.924 315 T CB 0.079 68.855 68.868 -0.153 0.000 1.136 315 T HN 0.629 nan 8.240 nan 0.000 0.506 316 R N 2.888 123.321 120.500 -0.113 0.000 2.531 316 R HA 0.621 4.956 4.340 -0.008 0.000 0.273 316 R C 0.703 176.991 176.300 -0.019 0.000 1.070 316 R CA 0.006 56.046 56.100 -0.101 0.000 1.112 316 R CB 0.772 30.946 30.300 -0.210 0.000 1.049 316 R HN 0.497 nan 8.270 nan 0.000 0.508 317 T N -1.371 113.184 114.554 0.002 0.000 2.910 317 T HA 0.232 4.578 4.350 -0.008 0.000 0.279 317 T C 0.949 175.687 174.700 0.062 0.000 0.989 317 T CA -0.897 61.214 62.100 0.017 0.000 0.968 317 T CB 0.689 69.552 68.868 -0.008 0.000 1.135 317 T HN 0.384 nan 8.240 nan 0.000 0.562 318 L N 0.554 121.802 121.223 0.040 0.000 2.017 318 L HA -0.012 4.323 4.340 -0.008 0.000 0.208 318 L C 2.015 178.904 176.870 0.032 0.000 1.073 318 L CA 2.047 56.913 54.840 0.043 0.000 0.745 318 L CB -1.077 40.992 42.059 0.016 0.000 0.894 318 L HN 0.694 nan 8.230 nan 0.000 0.432 319 D N -0.122 120.283 120.400 0.009 0.000 2.104 319 D HA -0.219 4.416 4.640 -0.008 0.000 0.194 319 D C 2.082 178.391 176.300 0.015 0.000 0.994 319 D CA 1.716 55.712 54.000 -0.007 0.000 0.830 319 D CB -0.071 40.715 40.800 -0.023 0.000 0.959 319 D HN 0.567 nan 8.370 nan 0.000 0.452 320 E N -0.093 120.135 120.200 0.047 0.000 2.110 320 E HA -0.138 4.208 4.350 -0.008 0.000 0.193 320 E C 2.249 178.968 176.600 0.198 0.000 0.988 320 E CA 0.667 57.123 56.400 0.093 0.000 0.804 320 E CB -0.091 29.649 29.700 0.066 0.000 0.745 320 E HN 0.302 nan 8.360 nan 0.000 0.458 321 M N 0.489 120.219 119.600 0.217 0.000 2.080 321 M HA -0.187 4.288 4.480 -0.008 0.000 0.260 321 M C 2.513 178.866 176.300 0.090 0.000 1.068 321 M CA 1.691 57.080 55.300 0.148 0.000 1.109 321 M CB -0.258 32.403 32.600 0.102 0.000 1.342 321 M HN 0.140 nan 8.290 nan 0.000 0.405 322 A N -0.187 122.669 122.820 0.060 0.000 1.877 322 A HA -0.212 4.103 4.320 -0.008 0.000 0.216 322 A C 1.981 179.504 177.584 -0.103 0.000 1.186 322 A CA 1.640 53.671 52.037 -0.009 0.000 0.620 322 A CB -0.734 18.224 19.000 -0.070 0.000 0.822 322 A HN 0.549 nan 8.150 nan 0.000 0.443 323 Q N -0.418 119.361 119.800 -0.036 0.000 2.050 323 Q HA -0.187 4.148 4.340 -0.008 0.000 0.202 323 Q C 1.515 177.598 176.000 0.138 0.000 0.980 323 Q CA 1.617 57.431 55.803 0.018 0.000 0.840 323 Q CB -0.206 28.538 28.738 0.010 0.000 0.898 323 Q HN 0.578 nan 8.270 nan 0.000 0.424 324 D N -0.510 119.996 120.400 0.176 0.000 2.178 324 D HA -0.099 4.537 4.640 -0.008 0.000 0.202 324 D C 1.741 178.229 176.300 0.314 0.000 0.974 324 D CA 1.221 55.383 54.000 0.268 0.000 0.841 324 D CB -0.182 40.810 40.800 0.320 0.000 0.953 324 D HN 0.186 nan 8.370 nan 0.000 0.478 325 T N -0.087 114.633 114.554 0.275 0.000 2.737 325 T HA -0.138 4.207 4.350 -0.008 0.000 0.265 325 T C 1.653 176.622 174.700 0.449 0.000 1.038 325 T CA 0.657 62.985 62.100 0.380 0.000 1.144 325 T CB -0.322 68.796 68.868 0.417 0.000 0.866 325 T HN 0.389 nan 8.240 nan 0.000 0.434 326 W N 1.720 123.072 121.300 0.087 0.000 2.363 326 W HA -0.205 4.451 4.660 -0.008 0.000 0.296 326 W C 2.174 178.781 176.519 0.146 0.000 1.212 326 W CA 1.400 58.772 57.345 0.044 0.000 1.260 326 W CB -0.473 28.806 29.460 -0.302 0.000 1.131 326 W HN 0.484 nan 8.180 nan 0.000 0.530 327 H N -0.690 118.352 119.070 -0.046 0.000 2.353 327 H HA -0.267 4.285 4.556 -0.008 0.000 0.300 327 H C 2.310 177.607 175.328 -0.053 0.000 1.090 327 H CA 1.957 57.930 56.048 -0.126 0.000 1.327 327 H CB -1.085 28.711 29.762 0.056 0.000 1.383 327 H HN 0.360 nan 8.280 nan 0.000 0.508 328 W N 1.830 123.101 121.300 -0.048 0.000 2.409 328 W HA -0.166 4.490 4.660 -0.008 0.000 0.299 328 W C 2.128 178.585 176.519 -0.103 0.000 1.203 328 W CA 1.058 58.360 57.345 -0.072 0.000 1.298 328 W CB -0.198 29.270 29.460 0.014 0.000 1.127 328 W HN 0.277 nan 8.180 nan 0.000 0.528 329 Q N 2.004 121.603 119.800 -0.335 0.000 2.061 329 Q HA -0.238 4.098 4.340 -0.008 0.000 0.204 329 Q C 2.543 178.196 176.000 -0.578 0.000 0.984 329 Q CA 3.795 59.322 55.803 -0.460 0.000 0.846 329 Q CB -0.838 27.898 28.738 -0.005 0.000 0.902 329 Q HN 0.288 nan 8.270 nan 0.000 0.421 330 S N -0.293 114.952 115.700 -0.758 0.000 2.368 330 S HA -0.136 4.330 4.470 -0.008 0.000 0.224 330 S C 1.893 176.159 174.600 -0.557 0.000 1.029 330 S CA 1.001 58.708 58.200 -0.821 0.000 0.988 330 S CB -0.395 61.984 63.200 -1.368 0.000 0.838 330 S HN 0.488 nan 8.310 nan 0.000 0.462 331 R N 0.659 120.844 120.500 -0.526 0.000 2.189 331 R HA 0.116 4.451 4.340 -0.008 0.000 0.218 331 R C 0.346 176.173 176.300 -0.788 0.000 1.074 331 R CA 1.054 56.809 56.100 -0.576 0.000 0.991 331 R CB -0.197 29.758 30.300 -0.576 0.000 0.883 331 R HN 0.613 nan 8.270 nan 0.000 0.457 332 H N -0.450 118.248 119.070 -0.621 0.000 2.514 332 H HA 0.163 4.715 4.556 -0.007 0.000 0.226 332 H C -2.067 172.842 175.328 -0.699 0.000 1.421 332 H CA -1.721 53.925 56.048 -0.670 0.000 1.394 332 H CB 1.385 30.597 29.762 -0.916 0.000 1.701 332 H HN -0.014 nan 8.280 nan 0.000 0.515 333 P HA -0.177 nan 4.420 nan 0.000 0.218 333 P C 1.204 178.356 177.300 -0.246 0.000 1.146 333 P CA 1.289 64.205 63.100 -0.307 0.000 0.813 333 P CB 0.485 32.053 31.700 -0.221 0.000 0.778 334 Q N -1.114 118.553 119.800 -0.221 0.000 2.247 334 Q HA 0.263 4.599 4.340 -0.008 0.000 0.204 334 Q C 1.361 177.273 176.000 -0.147 0.000 0.872 334 Q CA 0.440 56.156 55.803 -0.146 0.000 0.951 334 Q CB 0.222 28.905 28.738 -0.091 0.000 1.099 334 Q HN 0.207 nan 8.270 nan 0.000 0.501 335 G N 1.236 109.860 108.800 -0.294 0.000 2.566 335 G HA2 -0.338 3.617 3.960 -0.008 0.000 0.280 335 G HA3 -0.338 3.617 3.960 -0.008 0.000 0.280 335 G C -0.573 174.201 174.900 -0.210 0.000 1.225 335 G CA -0.190 44.716 45.100 -0.324 0.000 0.966 335 G HN 0.298 nan 8.290 nan 0.000 0.560 336 Y N 2.984 123.348 120.300 0.107 0.000 2.359 336 Y HA 0.449 4.995 4.550 -0.008 0.000 0.330 336 Y C -1.089 174.828 175.900 0.028 0.000 1.143 336 Y CA -0.916 57.229 58.100 0.075 0.000 1.318 336 Y CB 0.665 39.168 38.460 0.072 0.000 1.234 336 Y HN 0.393 nan 8.280 nan 0.000 0.522 337 P HA 0.095 nan 4.420 nan 0.000 0.278 337 P C -0.911 176.434 177.300 0.076 0.000 1.238 337 P CA -0.369 62.786 63.100 0.092 0.000 0.794 337 P CB 1.295 33.039 31.700 0.073 0.000 0.955 338 D N 0.000 120.429 120.400 0.049 0.000 6.856 338 D HA 0.000 4.635 4.640 -0.008 0.000 0.175 338 D CA 0.000 54.021 54.000 0.034 0.000 0.868 338 D CB 0.000 40.817 40.800 0.028 0.000 0.688 338 D HN 0.000 nan 8.370 nan 0.000 0.683