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 2a3w_1_I DATA FIRST_RESID 1 DATA SEQUENCE HTDLSGKVFV FPRESVTDHV NLITPLEKPL QNFTLcFRAY SDLSRAYSLF DATA SEQUENCE SYNTQGRDNE LLVYKERVGE YSLYIGRHKV TSKVIEKFPA PVHIcVSWES DATA SEQUENCE SSGIAEFWIN GTPLVKKGLR QGYFVEAQPK IVLGQEQDSY GGKFDRSQSF DATA SEQUENCE VGEIGDLYMW DSVLPPENIL SAYQGTPLPA NILDWQALNY EIRGYVIIKP DATA SEQUENCE LVWV 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.276 175.328 -0.086 0.000 0.993 1 H CA 0.000 55.989 56.048 -0.098 0.000 1.023 1 H CB 0.000 29.732 29.762 -0.051 0.000 1.292 2 T N 0.863 115.450 114.554 0.055 0.000 2.893 2 T HA 0.239 4.588 4.350 -0.001 0.000 0.293 2 T C -0.990 173.686 174.700 -0.041 0.000 1.027 2 T CA -0.808 61.305 62.100 0.022 0.000 0.988 2 T CB 1.932 70.857 68.868 0.094 0.000 1.043 2 T HN 0.574 nan 8.240 nan 0.000 0.461 3 D N 2.565 122.927 120.400 -0.063 0.000 2.393 3 D HA 0.186 4.826 4.640 -0.001 0.000 0.232 3 D C 0.205 176.387 176.300 -0.198 0.000 1.192 3 D CA -0.611 53.327 54.000 -0.103 0.000 0.882 3 D CB 0.527 41.304 40.800 -0.039 0.000 1.038 3 D HN 0.128 nan 8.370 nan 0.000 0.499 4 L N 2.693 123.656 121.223 -0.432 0.000 2.653 4 L HA 0.187 4.526 4.340 -0.001 0.000 0.232 4 L C 0.551 177.273 176.870 -0.247 0.000 1.169 4 L CA 0.067 54.517 54.840 -0.650 0.000 0.951 4 L CB -1.089 39.967 42.059 -1.671 0.000 1.181 4 L HN 0.260 nan 8.230 nan 0.000 0.460 5 S N 0.423 116.106 115.700 -0.029 0.000 2.626 5 S HA 0.259 4.728 4.470 -0.001 0.000 0.303 5 S C 1.420 176.082 174.600 0.103 0.000 1.256 5 S CA 0.794 59.080 58.200 0.145 0.000 1.069 5 S CB -0.011 63.245 63.200 0.093 0.000 0.807 5 S HN 0.720 nan 8.310 nan 0.000 0.500 6 G N 2.883 111.760 108.800 0.128 0.000 2.166 6 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.260 6 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.260 6 G C -0.124 174.794 174.900 0.031 0.000 0.986 6 G CA 0.664 45.789 45.100 0.041 0.000 0.683 6 G HN 0.610 nan 8.290 nan 0.000 0.527 7 K N -1.023 119.451 120.400 0.123 0.000 2.400 7 K HA 0.788 5.107 4.320 -0.001 0.000 0.246 7 K C 0.013 176.738 176.600 0.209 0.000 0.995 7 K CA -0.479 55.858 56.287 0.082 0.000 0.840 7 K CB 3.046 35.530 32.500 -0.026 0.000 1.293 7 K HN 0.619 nan 8.250 nan 0.000 0.445 8 V N -1.841 118.147 119.914 0.122 0.000 3.040 8 V HA 0.612 4.731 4.120 -0.001 0.000 0.312 8 V C -1.050 175.104 176.094 0.099 0.000 1.115 8 V CA -1.050 61.372 62.300 0.204 0.000 0.998 8 V CB 1.199 33.179 31.823 0.263 0.000 1.042 8 V HN 0.473 nan 8.190 nan 0.000 0.433 9 F N 1.432 121.539 119.950 0.261 0.000 2.420 9 F HA 0.648 5.175 4.527 -0.001 0.000 0.352 9 F C 0.361 176.131 175.800 -0.050 0.000 1.108 9 F CA -0.784 57.193 58.000 -0.037 0.000 1.162 9 F CB 1.548 40.494 39.000 -0.089 0.000 1.118 9 F HN 0.319 nan 8.300 nan 0.000 0.510 10 V N 5.408 125.307 119.914 -0.025 0.000 2.347 10 V HA 0.273 4.392 4.120 -0.001 0.000 0.280 10 V C -0.582 175.317 176.094 -0.325 0.000 1.021 10 V CA -0.773 61.502 62.300 -0.042 0.000 0.847 10 V CB 0.690 32.495 31.823 -0.029 0.000 0.990 10 V HN 0.401 nan 8.190 nan 0.000 0.444 11 F N 6.595 126.545 119.950 0.000 0.000 2.309 11 F HA 0.412 4.939 4.527 -0.001 0.000 0.366 11 F C -1.675 174.001 175.800 -0.207 0.000 1.104 11 F CA -2.452 55.485 58.000 -0.105 0.000 1.179 11 F CB 0.984 39.984 39.000 0.001 0.000 1.437 11 F HN 0.381 nan 8.300 nan 0.000 0.528 12 P HA 0.003 nan 4.420 nan 0.000 0.241 12 P C -0.447 176.805 177.300 -0.081 0.000 1.191 12 P CA 0.536 63.514 63.100 -0.203 0.000 0.771 12 P CB 0.304 31.759 31.700 -0.408 0.000 0.929 13 R N -1.583 118.905 120.500 -0.020 0.000 2.739 13 R HA 0.484 4.823 4.340 -0.001 0.000 0.271 13 R C -0.862 175.448 176.300 0.018 0.000 1.010 13 R CA -0.967 55.156 56.100 0.038 0.000 0.897 13 R CB 1.043 31.436 30.300 0.154 0.000 1.236 13 R HN -0.251 nan 8.270 nan 0.000 0.466 14 E N 1.532 121.730 120.200 -0.003 0.000 2.344 14 E HA 0.241 4.590 4.350 -0.001 0.000 0.270 14 E C -0.932 175.687 176.600 0.033 0.000 1.021 14 E CA 0.067 56.463 56.400 -0.007 0.000 0.887 14 E CB 0.744 30.433 29.700 -0.018 0.000 0.997 14 E HN 0.690 nan 8.360 nan 0.000 0.429 15 S N 1.847 117.569 115.700 0.037 0.000 2.672 15 S HA 0.221 4.690 4.470 -0.001 0.000 0.271 15 S C -0.520 174.114 174.600 0.057 0.000 1.171 15 S CA -0.712 57.524 58.200 0.060 0.000 0.817 15 S CB 1.496 64.752 63.200 0.093 0.000 1.150 15 S HN 0.333 nan 8.310 nan 0.000 0.478 16 V N 1.091 121.055 119.914 0.084 0.000 3.477 16 V HA 0.260 4.379 4.120 -0.001 0.000 0.297 16 V C 1.328 177.535 176.094 0.189 0.000 1.433 16 V CA 1.298 63.669 62.300 0.119 0.000 1.052 16 V CB -0.213 31.680 31.823 0.117 0.000 0.895 16 V HN 1.148 nan 8.190 nan 0.000 0.438 17 T N -3.984 110.669 114.554 0.164 0.000 3.019 17 T HA 0.198 4.548 4.350 -0.001 0.000 0.247 17 T C 0.382 175.261 174.700 0.298 0.000 0.992 17 T CA -0.111 62.137 62.100 0.245 0.000 1.036 17 T CB -0.047 68.934 68.868 0.189 0.000 1.063 17 T HN 0.327 nan 8.240 nan 0.000 0.476 18 D N 3.912 124.430 120.400 0.197 0.000 2.401 18 D HA 0.281 4.921 4.640 -0.001 0.000 0.254 18 D C 0.173 176.615 176.300 0.236 0.000 1.192 18 D CA 0.530 54.651 54.000 0.202 0.000 0.885 18 D CB 0.277 41.203 40.800 0.209 0.000 1.147 18 D HN 0.710 nan 8.370 nan 0.000 0.478 19 H N -1.569 117.523 119.070 0.038 0.000 3.003 19 H HA 0.464 5.019 4.556 -0.001 0.000 0.327 19 H C -1.742 173.595 175.328 0.015 0.000 1.353 19 H CA -0.957 55.096 56.048 0.009 0.000 1.142 19 H CB 0.243 29.826 29.762 -0.299 0.000 1.864 19 H HN 0.044 nan 8.280 nan 0.000 0.529 20 V N 2.226 122.148 119.914 0.014 0.000 2.448 20 V HA 0.224 4.344 4.120 -0.001 0.000 0.295 20 V C -0.207 175.854 176.094 -0.054 0.000 1.025 20 V CA -0.951 61.230 62.300 -0.197 0.000 0.859 20 V CB 1.448 32.957 31.823 -0.522 0.000 0.988 20 V HN 0.635 nan 8.190 nan 0.000 0.431 21 N N 3.951 122.628 118.700 -0.038 0.000 2.472 21 N HA 0.441 5.180 4.740 -0.001 0.000 0.277 21 N C -0.866 174.657 175.510 0.022 0.000 1.081 21 N CA -0.460 52.597 53.050 0.012 0.000 0.973 21 N CB 1.629 40.123 38.487 0.012 0.000 1.105 21 N HN 0.343 nan 8.380 nan 0.000 0.470 22 L N 3.198 124.426 121.223 0.009 0.000 2.282 22 L HA 0.515 4.854 4.340 -0.001 0.000 0.288 22 L C 0.067 176.951 176.870 0.022 0.000 1.033 22 L CA -0.398 54.479 54.840 0.062 0.000 0.807 22 L CB 0.835 42.952 42.059 0.095 0.000 1.209 22 L HN 0.400 nan 8.230 nan 0.000 0.423 23 I N 2.257 122.844 120.570 0.028 0.000 2.378 23 I HA 0.482 4.651 4.170 -0.001 0.000 0.291 23 I C 0.166 176.304 176.117 0.036 0.000 0.992 23 I CA -0.273 61.026 61.300 -0.002 0.000 1.154 23 I CB 1.897 39.866 38.000 -0.051 0.000 1.315 23 I HN 0.508 nan 8.210 nan 0.000 0.448 24 T N 5.935 120.517 114.554 0.047 0.000 2.912 24 T HA 0.489 4.838 4.350 -0.001 0.000 0.299 24 T C -2.444 172.300 174.700 0.073 0.000 1.052 24 T CA -1.577 60.572 62.100 0.082 0.000 0.996 24 T CB 1.756 70.693 68.868 0.116 0.000 1.070 24 T HN 0.426 nan 8.240 nan 0.000 0.465 25 P HA 0.236 nan 4.420 nan 0.000 0.237 25 P C -0.502 176.843 177.300 0.075 0.000 1.723 25 P CA -0.378 62.765 63.100 0.072 0.000 0.882 25 P CB -0.451 31.293 31.700 0.074 0.000 1.810 26 L N 0.663 121.936 121.223 0.083 0.000 2.282 26 L HA 0.226 4.565 4.340 -0.001 0.000 0.287 26 L C 1.147 178.066 176.870 0.082 0.000 1.075 26 L CA 0.394 55.294 54.840 0.099 0.000 0.839 26 L CB 0.221 42.365 42.059 0.142 0.000 1.219 26 L HN 0.002 nan 8.230 nan 0.000 0.434 27 E N 2.510 122.751 120.200 0.068 0.000 2.447 27 E HA 0.101 4.450 4.350 -0.001 0.000 0.204 27 E C -0.136 176.491 176.600 0.044 0.000 0.977 27 E CA 0.098 56.528 56.400 0.050 0.000 0.950 27 E CB 0.673 30.395 29.700 0.037 0.000 0.975 27 E HN 0.538 nan 8.360 nan 0.000 0.496 28 K N 1.832 122.264 120.400 0.052 0.000 2.159 28 K HA 0.316 4.635 4.320 -0.001 0.000 0.266 28 K C -2.620 174.014 176.600 0.056 0.000 0.975 28 K CA -1.960 54.346 56.287 0.033 0.000 0.865 28 K CB 1.474 33.989 32.500 0.025 0.000 1.087 28 K HN -0.126 nan 8.250 nan 0.000 0.446 29 P HA -0.007 nan 4.420 nan 0.000 0.266 29 P C -0.806 176.554 177.300 0.099 0.000 1.195 29 P CA -0.012 63.120 63.100 0.052 0.000 0.768 29 P CB 0.488 32.164 31.700 -0.040 0.000 0.838 30 L N 2.894 124.242 121.223 0.207 0.000 2.276 30 L HA 0.221 4.560 4.340 -0.001 0.000 0.286 30 L C 1.587 178.726 176.870 0.448 0.000 1.061 30 L CA 0.107 55.126 54.840 0.297 0.000 0.807 30 L CB 0.994 43.247 42.059 0.322 0.000 1.177 30 L HN 0.516 nan 8.230 nan 0.000 0.429 31 Q N 1.926 121.962 119.800 0.394 0.000 2.394 31 Q HA 0.157 4.497 4.340 -0.001 0.000 0.218 31 Q C -0.337 175.807 176.000 0.239 0.000 0.907 31 Q CA 0.411 56.463 55.803 0.414 0.000 0.919 31 Q CB 0.814 29.736 28.738 0.306 0.000 1.051 31 Q HN 0.630 nan 8.270 nan 0.000 0.538 32 N N -0.194 118.665 118.700 0.265 0.000 2.264 32 N HA 0.369 5.109 4.740 -0.001 0.000 0.288 32 N C -1.441 174.278 175.510 0.347 0.000 1.094 32 N CA -0.345 52.799 53.050 0.157 0.000 0.817 32 N CB 1.991 40.512 38.487 0.057 0.000 1.604 32 N HN 0.092 nan 8.380 nan 0.000 0.473 33 F N -1.713 118.360 119.950 0.206 0.000 2.703 33 F HA 0.665 5.192 4.527 -0.001 0.000 0.308 33 F C -1.374 174.540 175.800 0.191 0.000 1.126 33 F CA -0.630 57.498 58.000 0.214 0.000 0.959 33 F CB 1.386 40.512 39.000 0.210 0.000 1.297 33 F HN 0.142 nan 8.300 nan 0.000 0.441 34 T N 3.508 118.360 114.554 0.496 0.000 2.861 34 T HA 0.672 5.022 4.350 -0.001 0.000 0.287 34 T C -1.777 173.321 174.700 0.664 0.000 1.003 34 T CA -0.458 61.894 62.100 0.420 0.000 0.977 34 T CB 1.662 70.645 68.868 0.192 0.000 0.996 34 T HN 0.852 nan 8.240 nan 0.000 0.448 35 L N 3.006 124.526 121.223 0.495 0.000 2.381 35 L HA 0.798 5.137 4.340 -0.001 0.000 0.274 35 L C -1.369 175.688 176.870 0.311 0.000 0.988 35 L CA -0.231 54.816 54.840 0.345 0.000 0.824 35 L CB 0.935 43.032 42.059 0.064 0.000 1.263 35 L HN 0.809 nan 8.230 nan 0.000 0.410 36 c N 4.901 123.734 118.600 0.388 0.000 2.634 36 c HA 0.936 5.505 4.570 -0.001 0.000 0.313 36 c C -0.748 173.503 174.090 0.268 0.000 1.198 36 c CA -0.725 55.733 56.329 0.215 0.000 1.605 36 c CB 0.924 43.695 42.510 0.435 0.000 2.196 36 c HN 0.831 nan 8.230 nan 0.000 0.486 37 F N -0.522 119.370 119.950 -0.096 0.000 2.770 37 F HA 0.672 5.199 4.527 -0.001 0.000 0.313 37 F C -1.106 174.651 175.800 -0.073 0.000 1.154 37 F CA -1.194 56.762 58.000 -0.074 0.000 0.923 37 F CB 0.860 39.827 39.000 -0.055 0.000 1.301 37 F HN 0.370 nan 8.300 nan 0.000 0.449 38 R N 1.272 121.933 120.500 0.267 0.000 2.514 38 R HA 0.901 5.240 4.340 -0.001 0.000 0.301 38 R C -1.152 175.489 176.300 0.568 0.000 0.962 38 R CA -1.006 55.329 56.100 0.391 0.000 0.882 38 R CB 1.948 32.508 30.300 0.432 0.000 1.143 38 R HN 1.001 nan 8.270 nan 0.000 0.452 39 A N 2.340 125.470 122.820 0.516 0.000 2.475 39 A HA 0.536 4.856 4.320 -0.001 0.000 0.301 39 A C -2.008 175.710 177.584 0.224 0.000 1.059 39 A CA -0.496 51.821 52.037 0.468 0.000 0.710 39 A CB 1.578 20.866 19.000 0.479 0.000 1.288 39 A HN 0.634 nan 8.150 nan 0.000 0.408 40 Y N 1.317 121.539 120.300 -0.129 0.000 2.333 40 Y HA 0.670 5.219 4.550 -0.001 0.000 0.324 40 Y C -0.464 175.311 175.900 -0.207 0.000 1.033 40 Y CA -1.069 56.740 58.100 -0.485 0.000 1.224 40 Y CB 1.563 39.124 38.460 -1.500 0.000 1.120 40 Y HN 0.847 nan 8.280 nan 0.000 0.457 41 S N 3.455 119.110 115.700 -0.076 0.000 2.546 41 S HA 0.456 4.926 4.470 -0.001 0.000 0.274 41 S C -0.845 173.642 174.600 -0.187 0.000 1.121 41 S CA -0.579 57.447 58.200 -0.291 0.000 0.887 41 S CB 0.977 63.943 63.200 -0.390 0.000 1.094 41 S HN 0.679 nan 8.310 nan 0.000 0.474 42 D N 3.039 123.282 120.400 -0.261 0.000 2.501 42 D HA 0.232 4.871 4.640 -0.001 0.000 0.226 42 D C 0.144 176.539 176.300 0.157 0.000 1.198 42 D CA -0.270 53.652 54.000 -0.131 0.000 0.830 42 D CB -0.314 40.293 40.800 -0.322 0.000 1.014 42 D HN 0.393 nan 8.370 nan 0.000 0.496 43 L N 0.511 121.784 121.223 0.083 0.000 2.416 43 L HA 0.168 4.507 4.340 -0.001 0.000 0.272 43 L C 1.159 178.179 176.870 0.250 0.000 1.161 43 L CA -0.102 54.807 54.840 0.115 0.000 0.845 43 L CB 1.214 43.250 42.059 -0.037 0.000 1.119 43 L HN -0.002 nan 8.230 nan 0.000 0.464 44 S N 0.763 116.512 115.700 0.082 0.000 2.497 44 S HA 0.065 4.535 4.470 -0.001 0.000 0.221 44 S C 0.668 175.205 174.600 -0.105 0.000 1.037 44 S CA -0.207 57.895 58.200 -0.163 0.000 0.920 44 S CB 0.178 63.255 63.200 -0.205 0.000 0.800 44 S HN 0.665 nan 8.310 nan 0.000 0.505 45 R N 1.604 122.097 120.500 -0.012 0.000 2.801 45 R HA 0.599 4.939 4.340 -0.001 0.000 0.273 45 R C 0.152 176.439 176.300 -0.022 0.000 1.080 45 R CA -0.143 55.949 56.100 -0.013 0.000 1.197 45 R CB 0.125 30.436 30.300 0.018 0.000 1.109 45 R HN 0.065 nan 8.270 nan 0.000 0.535 46 A N 1.092 123.862 122.820 -0.083 0.000 2.445 46 A HA 0.353 4.672 4.320 -0.001 0.000 0.242 46 A C -0.867 176.599 177.584 -0.197 0.000 1.075 46 A CA -0.210 51.669 52.037 -0.263 0.000 0.777 46 A CB -0.226 18.686 19.000 -0.147 0.000 1.013 46 A HN 0.750 nan 8.150 nan 0.000 0.493 47 Y N -0.578 119.444 120.300 -0.463 0.000 2.581 47 Y HA 0.641 5.190 4.550 -0.001 0.000 0.337 47 Y C -0.202 175.459 175.900 -0.397 0.000 1.108 47 Y CA -0.835 57.087 58.100 -0.296 0.000 1.033 47 Y CB 0.728 39.159 38.460 -0.049 0.000 1.318 47 Y HN 0.617 nan 8.280 nan 0.000 0.459 48 S N 2.076 117.841 115.700 0.110 0.000 2.523 48 S HA 0.341 4.810 4.470 -0.001 0.000 0.275 48 S C 0.053 174.769 174.600 0.194 0.000 1.281 48 S CA -0.458 57.863 58.200 0.202 0.000 1.050 48 S CB 0.623 63.963 63.200 0.234 0.000 0.937 48 S HN 0.711 nan 8.310 nan 0.000 0.492 49 L N 4.186 125.520 121.223 0.186 0.000 2.316 49 L HA 0.558 4.897 4.340 -0.001 0.000 0.207 49 L C -0.042 176.778 176.870 -0.084 0.000 1.070 49 L CA 0.990 55.850 54.840 0.032 0.000 0.820 49 L CB -0.485 41.753 42.059 0.298 0.000 0.992 49 L HN 0.804 nan 8.230 nan 0.000 0.466 50 F N -0.492 119.412 119.950 -0.077 0.000 2.689 50 F HA 0.415 4.942 4.527 -0.001 0.000 0.332 50 F C -0.526 175.300 175.800 0.043 0.000 1.209 50 F CA -0.618 57.331 58.000 -0.084 0.000 1.028 50 F CB 1.419 40.368 39.000 -0.084 0.000 1.291 50 F HN -0.270 nan 8.300 nan 0.000 0.500 51 S N 6.207 121.713 115.700 -0.323 0.000 2.566 51 S HA 0.474 4.943 4.470 -0.001 0.000 0.324 51 S C -1.928 172.556 174.600 -0.194 0.000 1.081 51 S CA -0.314 57.802 58.200 -0.140 0.000 1.105 51 S CB 0.517 63.670 63.200 -0.078 0.000 0.981 51 S HN 0.596 nan 8.310 nan 0.000 0.464 52 Y N 5.482 125.688 120.300 -0.158 0.000 2.376 52 Y HA 0.633 5.183 4.550 -0.001 0.000 0.326 52 Y C -1.030 174.873 175.900 0.005 0.000 0.970 52 Y CA -0.936 57.105 58.100 -0.098 0.000 1.248 52 Y CB 0.748 39.220 38.460 0.019 0.000 1.117 52 Y HN 0.666 nan 8.280 nan 0.000 0.476 53 N N 2.476 121.199 118.700 0.038 0.000 2.272 53 N HA 0.593 5.332 4.740 -0.001 0.000 0.305 53 N C -0.817 174.773 175.510 0.133 0.000 1.103 53 N CA -0.413 52.708 53.050 0.119 0.000 0.791 53 N CB 2.011 40.559 38.487 0.100 0.000 1.356 53 N HN 0.664 nan 8.380 nan 0.000 0.486 54 T N -1.993 112.662 114.554 0.169 0.000 2.910 54 T HA 0.411 4.760 4.350 -0.001 0.000 0.287 54 T C -0.130 174.490 174.700 -0.133 0.000 1.050 54 T CA -0.797 61.349 62.100 0.077 0.000 1.011 54 T CB 1.067 69.965 68.868 0.049 0.000 1.195 54 T HN 0.263 nan 8.240 nan 0.000 0.540 55 Q N 0.335 119.771 119.800 -0.607 0.000 2.247 55 Q HA 0.397 4.736 4.340 -0.001 0.000 0.288 55 Q C 1.452 177.326 176.000 -0.211 0.000 1.079 55 Q CA 1.810 57.254 55.803 -0.598 0.000 0.932 55 Q CB -0.589 27.762 28.738 -0.646 0.000 1.133 55 Q HN 1.416 nan 8.270 nan 0.000 0.377 56 G N 4.133 112.864 108.800 -0.115 0.000 2.189 56 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.267 56 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.267 56 G C -0.175 174.725 174.900 0.000 0.000 0.975 56 G CA 0.337 45.412 45.100 -0.041 0.000 0.644 56 G HN 0.563 nan 8.290 nan 0.000 0.537 57 R N 0.461 120.971 120.500 0.017 0.000 2.468 57 R HA 0.370 4.709 4.340 -0.001 0.000 0.302 57 R C -1.379 174.966 176.300 0.075 0.000 1.041 57 R CA -0.810 55.325 56.100 0.059 0.000 0.899 57 R CB 1.329 31.683 30.300 0.091 0.000 1.167 57 R HN 0.238 nan 8.270 nan 0.000 0.483 58 D N 1.664 122.097 120.400 0.055 0.000 2.304 58 D HA 0.086 4.725 4.640 -0.001 0.000 0.247 58 D C -0.018 176.307 176.300 0.042 0.000 1.089 58 D CA 0.194 54.217 54.000 0.038 0.000 0.910 58 D CB 0.703 41.506 40.800 0.005 0.000 1.199 58 D HN 0.349 nan 8.370 nan 0.000 0.426 59 N N 1.858 120.567 118.700 0.015 0.000 2.714 59 N HA -0.226 4.513 4.740 -0.001 0.000 0.252 59 N C 0.470 176.044 175.510 0.108 0.000 1.014 59 N CA 0.838 53.887 53.050 -0.001 0.000 0.735 59 N CB -0.966 37.439 38.487 -0.136 0.000 0.924 59 N HN 0.568 nan 8.380 nan 0.000 0.540 60 E N 0.045 120.345 120.200 0.166 0.000 2.072 60 E HA 0.015 4.365 4.350 -0.001 0.000 0.191 60 E C 0.384 177.053 176.600 0.114 0.000 0.985 60 E CA 0.924 57.447 56.400 0.205 0.000 0.801 60 E CB 0.178 30.082 29.700 0.341 0.000 0.750 60 E HN 0.441 nan 8.360 nan 0.000 0.452 61 L N 0.308 121.608 121.223 0.127 0.000 2.528 61 L HA 0.520 4.859 4.340 -0.001 0.000 0.267 61 L C -2.171 174.817 176.870 0.197 0.000 0.961 61 L CA -1.042 53.797 54.840 -0.003 0.000 0.866 61 L CB 1.586 43.348 42.059 -0.496 0.000 1.248 61 L HN 0.020 nan 8.230 nan 0.000 0.404 62 L N 5.753 127.134 121.223 0.262 0.000 2.470 62 L HA 0.778 5.118 4.340 -0.001 0.000 0.268 62 L C -1.539 175.604 176.870 0.455 0.000 0.964 62 L CA -0.344 54.679 54.840 0.306 0.000 0.839 62 L CB 2.378 44.480 42.059 0.071 0.000 1.276 62 L HN 0.362 nan 8.230 nan 0.000 0.403 63 V N 5.433 125.648 119.914 0.502 0.000 2.350 63 V HA 0.412 4.531 4.120 -0.001 0.000 0.276 63 V C -1.122 175.295 176.094 0.539 0.000 1.028 63 V CA -0.394 62.255 62.300 0.582 0.000 0.860 63 V CB 0.978 33.177 31.823 0.627 0.000 0.990 63 V HN 0.700 nan 8.190 nan 0.000 0.453 64 Y N 4.405 124.926 120.300 0.369 0.000 2.373 64 Y HA 0.581 5.130 4.550 -0.002 0.000 0.336 64 Y C -0.128 175.812 175.900 0.066 0.000 0.979 64 Y CA -1.226 56.997 58.100 0.205 0.000 1.080 64 Y CB 1.831 40.430 38.460 0.231 0.000 1.190 64 Y HN 0.609 nan 8.280 nan 0.000 0.446 65 K N 4.864 124.950 120.400 -0.522 0.000 2.268 65 K HA 0.228 4.547 4.320 -0.001 0.000 0.276 65 K C 0.474 176.615 176.600 -0.765 0.000 1.080 65 K CA -0.091 55.775 56.287 -0.701 0.000 0.910 65 K CB 0.717 32.601 32.500 -1.027 0.000 1.163 65 K HN 0.702 nan 8.250 nan 0.000 0.465 66 E N 3.995 123.949 120.200 -0.409 0.000 2.072 66 E HA -0.110 4.240 4.350 -0.001 0.000 0.191 66 E C 0.137 176.576 176.600 -0.270 0.000 0.985 66 E CA 1.188 57.463 56.400 -0.208 0.000 0.801 66 E CB -0.024 29.642 29.700 -0.056 0.000 0.750 66 E HN 0.732 nan 8.360 nan 0.000 0.452 67 R N -1.990 118.306 120.500 -0.341 0.000 2.780 67 R HA 0.308 4.648 4.340 -0.001 0.000 0.280 67 R C -0.860 175.231 176.300 -0.348 0.000 1.016 67 R CA -0.719 55.199 56.100 -0.303 0.000 0.854 67 R CB 0.595 30.770 30.300 -0.208 0.000 1.293 67 R HN -0.193 nan 8.270 nan 0.000 0.483 68 V N 1.421 121.145 119.914 -0.316 0.000 2.644 68 V HA 0.202 4.321 4.120 -0.001 0.000 0.305 68 V C 1.551 177.518 176.094 -0.211 0.000 1.053 68 V CA 2.131 64.272 62.300 -0.265 0.000 1.186 68 V CB 0.493 32.145 31.823 -0.286 0.000 0.895 68 V HN 1.084 nan 8.190 nan 0.000 0.490 69 G N 3.799 112.488 108.800 -0.186 0.000 2.148 69 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.254 69 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.254 69 G C -0.045 174.760 174.900 -0.159 0.000 0.981 69 G CA 0.368 45.407 45.100 -0.101 0.000 0.670 69 G HN 0.735 nan 8.290 nan 0.000 0.528 70 E N -0.849 119.123 120.200 -0.379 0.000 2.260 70 E HA 0.566 4.915 4.350 -0.001 0.000 0.266 70 E C -1.394 174.851 176.600 -0.591 0.000 0.887 70 E CA -0.739 55.464 56.400 -0.329 0.000 0.777 70 E CB 1.373 30.939 29.700 -0.223 0.000 1.205 70 E HN 0.246 nan 8.360 nan 0.000 0.414 71 Y N 0.682 120.780 120.300 -0.337 0.000 2.350 71 Y HA 0.373 4.922 4.550 -0.000 0.000 0.338 71 Y C -0.003 175.686 175.900 -0.351 0.000 0.961 71 Y CA -0.626 57.169 58.100 -0.508 0.000 1.100 71 Y CB 2.191 39.958 38.460 -1.154 0.000 1.179 71 Y HN 0.284 nan 8.280 nan 0.000 0.454 72 S N 3.653 119.433 115.700 0.134 0.000 2.509 72 S HA 0.631 5.100 4.470 -0.001 0.000 0.297 72 S C -1.384 173.578 174.600 0.603 0.000 1.118 72 S CA -0.635 57.755 58.200 0.317 0.000 1.074 72 S CB 1.395 64.771 63.200 0.293 0.000 1.038 72 S HN 0.512 nan 8.310 nan 0.000 0.498 73 L N 3.298 124.829 121.223 0.512 0.000 2.341 73 L HA 0.630 4.969 4.340 -0.001 0.000 0.278 73 L C -1.944 175.033 176.870 0.178 0.000 1.005 73 L CA -0.382 54.706 54.840 0.415 0.000 0.818 73 L CB 0.771 42.972 42.059 0.238 0.000 1.259 73 L HN 0.580 nan 8.230 nan 0.000 0.418 74 Y N 5.543 125.922 120.300 0.132 0.000 2.360 74 Y HA 0.658 5.207 4.550 -0.002 0.000 0.337 74 Y C -0.229 175.641 175.900 -0.050 0.000 1.039 74 Y CA -0.799 57.325 58.100 0.042 0.000 1.109 74 Y CB 1.671 40.156 38.460 0.042 0.000 1.201 74 Y HN 0.309 nan 8.280 nan 0.000 0.458 75 I N 2.243 122.791 120.570 -0.036 0.000 2.468 75 I HA 0.292 4.461 4.170 -0.001 0.000 0.285 75 I C 0.657 176.617 176.117 -0.261 0.000 1.039 75 I CA -0.897 60.256 61.300 -0.245 0.000 1.074 75 I CB 1.202 38.793 38.000 -0.682 0.000 1.228 75 I HN 0.839 nan 8.210 nan 0.000 0.436 76 G N 6.512 115.221 108.800 -0.152 0.000 2.366 76 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.299 76 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.299 76 G C 1.025 175.854 174.900 -0.119 0.000 1.020 76 G CA 1.016 45.981 45.100 -0.224 0.000 1.026 76 G HN 0.873 nan 8.290 nan 0.000 0.512 77 R N -2.579 117.968 120.500 0.079 0.000 3.746 77 R HA -0.193 4.147 4.340 -0.001 0.000 0.465 77 R C 0.817 177.287 176.300 0.283 0.000 0.725 77 R CA 1.796 58.017 56.100 0.200 0.000 1.545 77 R CB -1.568 28.824 30.300 0.154 0.000 2.197 77 R HN 0.773 nan 8.270 nan 0.000 0.438 78 H N 1.541 120.579 119.070 -0.053 0.000 2.551 78 H HA 0.314 4.870 4.556 -0.001 0.000 0.358 78 H C 0.359 175.561 175.328 -0.210 0.000 1.151 78 H CA 0.037 56.016 56.048 -0.117 0.000 1.374 78 H CB 1.103 30.774 29.762 -0.151 0.000 1.473 78 H HN 0.163 nan 8.280 nan 0.000 0.574 79 K N 0.236 120.501 120.400 -0.226 0.000 2.435 79 K HA 0.578 4.898 4.320 -0.001 0.000 0.251 79 K C -1.325 175.142 176.600 -0.221 0.000 0.954 79 K CA -0.927 55.074 56.287 -0.477 0.000 0.820 79 K CB 2.111 33.894 32.500 -1.195 0.000 1.292 79 K HN 0.357 nan 8.250 nan 0.000 0.436 80 V N -1.722 118.112 119.914 -0.133 0.000 2.914 80 V HA 0.738 4.857 4.120 -0.001 0.000 0.314 80 V C -0.997 175.124 176.094 0.044 0.000 1.084 80 V CA -0.513 61.779 62.300 -0.013 0.000 0.963 80 V CB 1.826 33.690 31.823 0.068 0.000 1.025 80 V HN 0.901 nan 8.190 nan 0.000 0.432 81 T N 2.162 116.743 114.554 0.045 0.000 2.886 81 T HA 0.685 5.035 4.350 -0.001 0.000 0.292 81 T C -0.464 174.263 174.700 0.045 0.000 1.012 81 T CA -0.378 61.751 62.100 0.048 0.000 0.982 81 T CB 1.700 70.566 68.868 -0.003 0.000 1.018 81 T HN 0.886 nan 8.240 nan 0.000 0.451 82 S N 1.764 117.477 115.700 0.021 0.000 2.542 82 S HA 0.577 5.047 4.470 -0.001 0.000 0.293 82 S C -0.739 173.841 174.600 -0.033 0.000 1.089 82 S CA -0.923 57.281 58.200 0.007 0.000 0.961 82 S CB 1.514 64.758 63.200 0.073 0.000 1.062 82 S HN 0.503 nan 8.310 nan 0.000 0.483 83 K N 1.129 121.515 120.400 -0.023 0.000 2.156 83 K HA 0.801 5.121 4.320 -0.001 0.000 0.250 83 K C -1.240 175.356 176.600 -0.006 0.000 0.955 83 K CA -0.737 55.538 56.287 -0.020 0.000 0.855 83 K CB 2.022 34.504 32.500 -0.030 0.000 1.101 83 K HN 0.313 nan 8.250 nan 0.000 0.434 84 V N 3.008 122.933 119.914 0.019 0.000 3.087 84 V HA 0.399 4.518 4.120 -0.001 0.000 0.306 84 V C -1.385 174.725 176.094 0.027 0.000 1.187 84 V CA -0.919 61.395 62.300 0.022 0.000 0.999 84 V CB 2.019 33.867 31.823 0.042 0.000 1.049 84 V HN 0.630 nan 8.190 nan 0.000 0.431 85 I N 5.425 126.006 120.570 0.018 0.000 2.396 85 I HA 0.406 4.576 4.170 -0.001 0.000 0.289 85 I C 0.192 176.338 176.117 0.050 0.000 1.056 85 I CA 0.413 61.729 61.300 0.026 0.000 1.365 85 I CB 0.560 38.570 38.000 0.016 0.000 1.407 85 I HN 0.770 nan 8.210 nan 0.000 0.509 86 E N 5.694 125.934 120.200 0.068 0.000 2.383 86 E HA 0.519 4.868 4.350 -0.001 0.000 0.275 86 E C -1.444 175.224 176.600 0.113 0.000 0.918 86 E CA -1.247 55.212 56.400 0.099 0.000 0.764 86 E CB 1.696 31.482 29.700 0.143 0.000 1.252 86 E HN 0.302 nan 8.360 nan 0.000 0.449 87 K N 0.883 121.355 120.400 0.120 0.000 2.168 87 K HA 0.410 4.729 4.320 -0.001 0.000 0.258 87 K C -1.113 175.618 176.600 0.217 0.000 1.010 87 K CA -0.358 56.010 56.287 0.135 0.000 0.929 87 K CB 0.596 33.151 32.500 0.091 0.000 0.998 87 K HN 0.449 nan 8.250 nan 0.000 0.479 88 F N 2.218 122.197 119.950 0.048 0.000 2.574 88 F HA 0.407 4.934 4.527 -0.001 0.000 0.313 88 F C -2.401 173.427 175.800 0.047 0.000 1.130 88 F CA -2.085 55.947 58.000 0.052 0.000 0.936 88 F CB 1.038 40.059 39.000 0.034 0.000 1.219 88 F HN 0.392 nan 8.300 nan 0.000 0.445 89 P HA 0.777 nan 4.420 nan 0.000 0.276 89 P C -1.709 175.538 177.300 -0.089 0.000 1.244 89 P CA -0.609 62.086 63.100 -0.675 0.000 0.801 89 P CB 1.471 32.752 31.700 -0.698 0.000 1.006 90 A N 1.285 124.159 122.820 0.090 0.000 2.577 90 A HA 0.614 4.934 4.320 -0.001 0.000 0.297 90 A C -3.035 174.582 177.584 0.054 0.000 1.060 90 A CA -1.269 50.814 52.037 0.077 0.000 0.697 90 A CB 0.629 19.676 19.000 0.080 0.000 1.281 90 A HN 0.361 nan 8.150 nan 0.000 0.402 91 P HA 0.387 nan 4.420 nan 0.000 0.269 91 P C -0.708 176.641 177.300 0.082 0.000 1.209 91 P CA -0.082 62.864 63.100 -0.256 0.000 0.776 91 P CB 1.008 32.547 31.700 -0.268 0.000 0.876 92 V N 2.611 122.639 119.914 0.191 0.000 2.888 92 V HA 0.324 4.443 4.120 -0.001 0.000 0.309 92 V C -1.334 174.921 176.094 0.269 0.000 1.114 92 V CA -0.669 61.765 62.300 0.224 0.000 0.940 92 V CB 1.937 33.889 31.823 0.215 0.000 1.021 92 V HN 0.616 nan 8.190 nan 0.000 0.426 93 H N 6.461 125.616 119.070 0.143 0.000 2.488 93 H HA 0.572 5.127 4.556 -0.001 0.000 0.322 93 H C -1.241 174.031 175.328 -0.092 0.000 1.078 93 H CA -0.372 55.732 56.048 0.094 0.000 1.260 93 H CB 1.456 31.390 29.762 0.285 0.000 1.425 93 H HN 0.595 nan 8.280 nan 0.000 0.471 94 I N 5.284 125.432 120.570 -0.703 0.000 2.436 94 I HA 0.193 4.362 4.170 -0.001 0.000 0.289 94 I C -0.442 175.277 176.117 -0.663 0.000 1.010 94 I CA -0.503 60.410 61.300 -0.644 0.000 1.098 94 I CB 1.509 39.040 38.000 -0.781 0.000 1.266 94 I HN 0.461 nan 8.210 nan 0.000 0.434 95 c N 5.516 123.981 118.600 -0.225 0.000 2.507 95 c HA 0.764 5.333 4.570 -0.001 0.000 0.319 95 c C -0.299 173.816 174.090 0.041 0.000 1.208 95 c CA -0.663 55.630 56.329 -0.060 0.000 1.619 95 c CB 1.875 44.394 42.510 0.015 0.000 2.230 95 c HN 0.574 nan 8.230 nan 0.000 0.492 96 V N 4.015 123.924 119.914 -0.009 0.000 2.733 96 V HA 0.823 4.942 4.120 -0.001 0.000 0.306 96 V C -0.376 175.671 176.094 -0.078 0.000 1.084 96 V CA 0.085 62.273 62.300 -0.188 0.000 0.905 96 V CB 2.295 33.763 31.823 -0.592 0.000 1.010 96 V HN 1.080 nan 8.190 nan 0.000 0.424 97 S N 5.294 120.896 115.700 -0.163 0.000 2.600 97 S HA 0.872 5.341 4.470 -0.001 0.000 0.300 97 S C -1.366 173.017 174.600 -0.360 0.000 1.087 97 S CA -0.676 57.350 58.200 -0.290 0.000 0.965 97 S CB 2.030 65.142 63.200 -0.147 0.000 1.089 97 S HN 1.219 nan 8.310 nan 0.000 0.496 98 W N 1.145 121.933 121.300 -0.854 0.000 3.256 98 W HA 0.618 5.277 4.660 -0.001 0.000 0.324 98 W C -1.680 174.614 176.519 -0.375 0.000 1.196 98 W CA -0.413 56.587 57.345 -0.576 0.000 1.206 98 W CB 1.457 30.568 29.460 -0.582 0.000 1.385 98 W HN 0.927 nan 8.180 nan 0.000 0.522 99 E N 3.581 123.089 120.200 -1.153 0.000 2.244 99 E HA 0.245 4.595 4.350 -0.001 0.000 0.260 99 E C 0.060 175.847 176.600 -1.356 0.000 0.884 99 E CA -0.120 55.724 56.400 -0.927 0.000 0.777 99 E CB 2.341 31.748 29.700 -0.488 0.000 1.197 99 E HN 0.410 nan 8.360 nan 0.000 0.416 100 S N 2.649 117.632 115.700 -1.194 0.000 2.368 100 S HA -0.185 4.284 4.470 -0.001 0.000 0.225 100 S C 1.861 176.217 174.600 -0.406 0.000 1.030 100 S CA 2.245 59.937 58.200 -0.848 0.000 0.999 100 S CB -0.183 62.825 63.200 -0.319 0.000 0.844 100 S HN 0.650 nan 8.310 nan 0.000 0.459 101 S N 1.065 116.594 115.700 -0.285 0.000 2.383 101 S HA -0.108 4.361 4.470 -0.001 0.000 0.229 101 S C 1.970 176.477 174.600 -0.154 0.000 1.030 101 S CA 1.739 59.842 58.200 -0.162 0.000 1.002 101 S CB -0.759 62.375 63.200 -0.109 0.000 0.829 101 S HN 0.745 nan 8.310 nan 0.000 0.467 102 S N -0.517 115.057 115.700 -0.210 0.000 2.506 102 S HA 0.518 4.987 4.470 -0.001 0.000 0.219 102 S C 1.699 176.212 174.600 -0.145 0.000 1.031 102 S CA 0.547 58.655 58.200 -0.153 0.000 0.911 102 S CB -0.248 62.867 63.200 -0.141 0.000 0.812 102 S HN 1.531 nan 8.310 nan 0.000 0.497 103 G N 1.558 110.205 108.800 -0.256 0.000 2.184 103 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.264 103 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.264 103 G C 0.025 174.885 174.900 -0.067 0.000 0.975 103 G CA 0.192 45.225 45.100 -0.112 0.000 0.642 103 G HN 0.502 nan 8.290 nan 0.000 0.536 104 I N 1.575 122.028 120.570 -0.195 0.000 2.533 104 I HA 0.488 4.657 4.170 -0.001 0.000 0.284 104 I C 0.901 176.993 176.117 -0.042 0.000 1.109 104 I CA 0.041 61.290 61.300 -0.084 0.000 1.412 104 I CB 0.737 38.678 38.000 -0.100 0.000 1.396 104 I HN 0.393 nan 8.210 nan 0.000 0.543 105 A N 7.214 130.085 122.820 0.084 0.000 2.287 105 A HA 0.579 4.898 4.320 -0.001 0.000 0.317 105 A C -0.157 177.423 177.584 -0.007 0.000 1.220 105 A CA -0.628 51.459 52.037 0.084 0.000 0.835 105 A CB 0.578 19.670 19.000 0.154 0.000 1.180 105 A HN 0.739 nan 8.150 nan 0.000 0.500 106 E N 1.915 122.080 120.200 -0.058 0.000 2.145 106 E HA 0.402 4.751 4.350 -0.001 0.000 0.262 106 E C -1.621 174.945 176.600 -0.058 0.000 0.883 106 E CA -0.199 56.181 56.400 -0.035 0.000 0.748 106 E CB 1.538 31.296 29.700 0.097 0.000 1.140 106 E HN 0.564 nan 8.360 nan 0.000 0.417 107 F N 1.958 121.870 119.950 -0.063 0.000 2.394 107 F HA 0.350 4.877 4.527 -0.001 0.000 0.340 107 F C -0.445 175.230 175.800 -0.208 0.000 1.105 107 F CA -0.249 57.714 58.000 -0.061 0.000 1.124 107 F CB 0.734 39.676 39.000 -0.097 0.000 1.145 107 F HN 0.397 nan 8.300 nan 0.000 0.505 108 W N 5.750 127.079 121.300 0.048 0.000 2.538 108 W HA 0.578 5.238 4.660 -0.001 0.000 0.322 108 W C -1.247 175.197 176.519 -0.125 0.000 1.028 108 W CA -0.586 56.730 57.345 -0.048 0.000 1.228 108 W CB 1.190 30.613 29.460 -0.060 0.000 1.356 108 W HN 0.026 nan 8.180 nan 0.000 0.452 109 I N 5.057 125.625 120.570 -0.003 0.000 2.382 109 I HA 0.141 4.311 4.170 -0.001 0.000 0.285 109 I C 0.007 176.040 176.117 -0.139 0.000 1.007 109 I CA -1.027 60.196 61.300 -0.129 0.000 1.142 109 I CB 1.104 38.979 38.000 -0.209 0.000 1.289 109 I HN 0.563 nan 8.210 nan 0.000 0.453 110 N N 5.162 123.737 118.700 -0.209 0.000 2.727 110 N HA -0.212 4.527 4.740 -0.001 0.000 0.249 110 N C 1.116 176.001 175.510 -1.041 0.000 1.048 110 N CA 1.210 53.867 53.050 -0.656 0.000 0.714 110 N CB -1.101 37.237 38.487 -0.249 0.000 0.959 110 N HN 1.119 nan 8.380 nan 0.000 0.544 111 G N -2.328 106.087 108.800 -0.642 0.000 2.162 111 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.260 111 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.260 111 G C 0.126 175.119 174.900 0.155 0.000 0.976 111 G CA 0.783 45.750 45.100 -0.222 0.000 0.655 111 G HN 0.536 nan 8.290 nan 0.000 0.533 112 T N 3.489 118.084 114.554 0.069 0.000 2.758 112 T HA 0.573 4.923 4.350 -0.001 0.000 0.285 112 T C -2.353 172.246 174.700 -0.169 0.000 0.981 112 T CA -0.923 61.179 62.100 0.003 0.000 0.965 112 T CB 2.697 71.529 68.868 -0.060 0.000 0.927 112 T HN 0.149 nan 8.240 nan 0.000 0.448 113 P HA 0.250 nan 4.420 nan 0.000 0.276 113 P C -0.332 176.647 177.300 -0.535 0.000 1.235 113 P CA -0.395 62.042 63.100 -1.105 0.000 0.772 113 P CB 0.799 31.665 31.700 -1.392 0.000 0.871 114 L N 2.856 123.822 121.223 -0.428 0.000 2.468 114 L HA 0.289 4.629 4.340 -0.001 0.000 0.254 114 L C 0.749 177.503 176.870 -0.193 0.000 1.171 114 L CA -1.279 53.435 54.840 -0.210 0.000 0.809 114 L CB 0.479 42.489 42.059 -0.082 0.000 1.155 114 L HN 0.122 nan 8.230 nan 0.000 0.473 115 V N 1.369 121.220 119.914 -0.106 0.000 2.540 115 V HA -0.042 4.077 4.120 -0.001 0.000 0.297 115 V C 0.527 176.591 176.094 -0.051 0.000 1.024 115 V CA -0.105 62.147 62.300 -0.080 0.000 1.105 115 V CB 0.026 31.821 31.823 -0.047 0.000 0.938 115 V HN 0.608 nan 8.190 nan 0.000 0.482 116 K N 4.816 125.177 120.400 -0.065 0.000 2.448 116 K HA 0.227 4.547 4.320 -0.001 0.000 0.278 116 K C 0.029 176.631 176.600 0.004 0.000 1.009 116 K CA -0.029 56.239 56.287 -0.033 0.000 0.995 116 K CB 0.415 32.888 32.500 -0.045 0.000 0.917 116 K HN 0.516 nan 8.250 nan 0.000 0.481 117 K N 0.557 120.979 120.400 0.037 0.000 2.349 117 K HA 0.612 4.932 4.320 -0.001 0.000 0.243 117 K C -0.235 176.404 176.600 0.065 0.000 1.058 117 K CA -0.997 55.320 56.287 0.050 0.000 0.871 117 K CB 2.096 34.640 32.500 0.074 0.000 1.337 117 K HN 0.767 nan 8.250 nan 0.000 0.469 118 G N 0.571 109.415 108.800 0.074 0.000 2.706 118 G HA2 0.710 4.669 3.960 -0.001 0.000 0.297 118 G HA3 0.710 4.669 3.960 -0.001 0.000 0.297 118 G C -1.374 173.605 174.900 0.130 0.000 1.403 118 G CA -0.735 44.427 45.100 0.103 0.000 0.954 118 G HN 0.535 nan 8.290 nan 0.000 0.500 119 L N -1.349 120.005 121.223 0.218 0.000 2.672 119 L HA 0.732 5.071 4.340 -0.001 0.000 0.256 119 L C 0.175 177.230 176.870 0.308 0.000 0.946 119 L CA -1.334 53.630 54.840 0.206 0.000 0.889 119 L CB 1.846 43.986 42.059 0.135 0.000 1.441 119 L HN 0.638 nan 8.230 nan 0.000 0.418 120 R N 0.599 121.195 120.500 0.159 0.000 3.416 120 R HA -0.191 4.149 4.340 -0.001 0.000 0.263 120 R C -0.053 176.445 176.300 0.330 0.000 1.053 120 R CA 1.088 57.258 56.100 0.117 0.000 0.705 120 R CB -1.386 28.859 30.300 -0.092 0.000 1.124 120 R HN 0.943 nan 8.270 nan 0.000 0.444 121 Q N 0.390 120.299 119.800 0.183 0.000 2.286 121 Q HA 0.173 4.512 4.340 -0.001 0.000 0.290 121 Q C 1.319 177.340 176.000 0.035 0.000 1.049 121 Q CA 1.541 57.389 55.803 0.075 0.000 0.923 121 Q CB 0.353 29.104 28.738 0.021 0.000 1.183 121 Q HN 0.487 nan 8.270 nan 0.000 0.383 122 G N 2.874 111.642 108.800 -0.053 0.000 2.176 122 G HA2 -0.352 3.608 3.960 -0.001 0.000 0.253 122 G HA3 -0.352 3.608 3.960 -0.001 0.000 0.253 122 G C -0.434 174.258 174.900 -0.347 0.000 0.979 122 G CA 0.322 45.318 45.100 -0.172 0.000 0.641 122 G HN 0.710 nan 8.290 nan 0.000 0.530 123 Y N 0.416 120.571 120.300 -0.242 0.000 2.316 123 Y HA 0.640 5.189 4.550 -0.001 0.000 0.324 123 Y C -0.309 175.444 175.900 -0.245 0.000 1.267 123 Y CA -1.219 56.747 58.100 -0.223 0.000 1.311 123 Y CB 0.540 39.003 38.460 0.004 0.000 1.267 123 Y HN 0.023 nan 8.280 nan 0.000 0.516 124 F N 4.489 124.143 119.950 -0.493 0.000 2.493 124 F HA 0.389 4.915 4.527 -0.001 0.000 0.329 124 F C -0.275 175.189 175.800 -0.561 0.000 1.126 124 F CA -1.352 56.489 58.000 -0.264 0.000 0.937 124 F CB 1.088 39.995 39.000 -0.155 0.000 1.146 124 F HN 0.376 nan 8.300 nan 0.000 0.442 125 V N 1.253 121.226 119.914 0.097 0.000 2.572 125 V HA 0.325 4.444 4.120 -0.001 0.000 0.291 125 V C 0.221 176.399 176.094 0.140 0.000 1.039 125 V CA -0.338 62.025 62.300 0.105 0.000 1.055 125 V CB 1.032 32.894 31.823 0.064 0.000 0.969 125 V HN 0.793 nan 8.190 nan 0.000 0.482 126 E N 4.173 124.478 120.200 0.174 0.000 2.398 126 E HA 0.551 4.901 4.350 -0.001 0.000 0.263 126 E C 0.446 177.188 176.600 0.237 0.000 1.046 126 E CA 0.728 57.226 56.400 0.164 0.000 0.908 126 E CB 1.206 30.991 29.700 0.141 0.000 0.963 126 E HN 1.181 nan 8.360 nan 0.000 0.431 127 A N 3.033 125.942 122.820 0.148 0.000 2.250 127 A HA 0.261 4.580 4.320 -0.001 0.000 0.283 127 A C -0.454 177.180 177.584 0.082 0.000 1.206 127 A CA -0.304 51.816 52.037 0.140 0.000 0.840 127 A CB 0.365 19.419 19.000 0.089 0.000 1.220 127 A HN 0.698 nan 8.150 nan 0.000 0.505 128 Q N -1.560 118.277 119.800 0.062 0.000 2.453 128 Q HA -0.119 4.220 4.340 -0.001 0.000 0.330 128 Q C -2.285 173.749 176.000 0.056 0.000 1.417 128 Q CA 0.905 56.740 55.803 0.053 0.000 0.902 128 Q CB -1.969 26.800 28.738 0.051 0.000 1.154 128 Q HN 0.665 nan 8.270 nan 0.000 0.395 129 P HA 0.336 nan 4.420 nan 0.000 0.282 129 P C -0.417 176.756 177.300 -0.211 0.000 1.259 129 P CA -0.363 62.544 63.100 -0.323 0.000 0.826 129 P CB 0.978 31.961 31.700 -1.196 0.000 1.064 130 K N 1.396 121.648 120.400 -0.247 0.000 2.213 130 K HA 0.540 4.859 4.320 -0.001 0.000 0.270 130 K C -0.428 175.995 176.600 -0.296 0.000 1.002 130 K CA -0.423 55.669 56.287 -0.326 0.000 0.868 130 K CB 0.574 32.768 32.500 -0.509 0.000 1.093 130 K HN 0.413 nan 8.250 nan 0.000 0.454 131 I N 3.495 123.915 120.570 -0.251 0.000 2.406 131 I HA 0.347 4.516 4.170 -0.001 0.000 0.290 131 I C -0.988 174.991 176.117 -0.231 0.000 0.999 131 I CA -1.109 60.015 61.300 -0.293 0.000 1.124 131 I CB 1.858 39.706 38.000 -0.254 0.000 1.289 131 I HN 0.228 nan 8.210 nan 0.000 0.441 132 V N 7.759 127.503 119.914 -0.283 0.000 2.709 132 V HA 0.546 4.665 4.120 -0.001 0.000 0.308 132 V C -1.295 174.645 176.094 -0.258 0.000 1.062 132 V CA -0.510 61.682 62.300 -0.180 0.000 0.901 132 V CB 2.111 33.870 31.823 -0.107 0.000 1.003 132 V HN 0.438 nan 8.190 nan 0.000 0.425 133 L N 5.531 126.648 121.223 -0.177 0.000 2.331 133 L HA 0.933 5.272 4.340 -0.001 0.000 0.275 133 L C 1.178 177.830 176.870 -0.365 0.000 1.022 133 L CA 1.145 55.838 54.840 -0.245 0.000 0.812 133 L CB 1.191 43.221 42.059 -0.047 0.000 1.257 133 L HN 1.043 nan 8.230 nan 0.000 0.435 134 G N 1.145 109.545 108.800 -0.667 0.000 2.284 134 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.230 134 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.230 134 G C 0.269 174.945 174.900 -0.373 0.000 1.021 134 G CA -0.239 44.412 45.100 -0.749 0.000 0.619 134 G HN 0.474 nan 8.290 nan 0.000 0.510 135 Q N -0.106 119.450 119.800 -0.407 0.000 2.456 135 Q HA 0.569 4.909 4.340 -0.001 0.000 0.283 135 Q C -1.244 174.603 176.000 -0.255 0.000 1.084 135 Q CA -0.766 54.758 55.803 -0.465 0.000 0.801 135 Q CB 1.920 29.901 28.738 -1.263 0.000 1.434 135 Q HN 0.308 nan 8.270 nan 0.000 0.419 136 E N 1.703 121.869 120.200 -0.057 0.000 2.174 136 E HA 0.197 4.546 4.350 -0.001 0.000 0.282 136 E C -0.942 175.764 176.600 0.178 0.000 0.992 136 E CA -0.296 56.141 56.400 0.063 0.000 0.803 136 E CB 1.022 30.796 29.700 0.123 0.000 1.090 136 E HN 0.420 nan 8.360 nan 0.000 0.396 137 Q N 2.514 122.399 119.800 0.142 0.000 2.288 137 Q HA 0.129 4.468 4.340 -0.001 0.000 0.254 137 Q C -0.297 175.728 176.000 0.040 0.000 0.932 137 Q CA -0.116 55.773 55.803 0.144 0.000 0.902 137 Q CB 0.966 29.753 28.738 0.082 0.000 1.203 137 Q HN 0.376 nan 8.270 nan 0.000 0.415 138 D N -0.132 120.268 120.400 -0.001 0.000 2.474 138 D HA 0.061 4.700 4.640 -0.001 0.000 0.213 138 D C 0.079 176.361 176.300 -0.029 0.000 1.120 138 D CA 0.391 54.377 54.000 -0.024 0.000 0.836 138 D CB 0.742 41.525 40.800 -0.029 0.000 1.019 138 D HN 0.470 nan 8.370 nan 0.000 0.507 139 S N -1.006 114.666 115.700 -0.047 0.000 2.811 139 S HA 0.330 4.799 4.470 -0.001 0.000 0.311 139 S C -0.684 173.937 174.600 0.034 0.000 1.152 139 S CA -0.759 57.430 58.200 -0.018 0.000 0.864 139 S CB 1.202 64.365 63.200 -0.063 0.000 1.226 139 S HN -0.035 nan 8.310 nan 0.000 0.541 140 Y N 1.482 121.734 120.300 -0.080 0.000 2.530 140 Y HA 0.469 5.018 4.550 -0.001 0.000 0.340 140 Y C 1.309 177.156 175.900 -0.088 0.000 1.247 140 Y CA 0.312 58.368 58.100 -0.073 0.000 1.727 140 Y CB -0.669 37.757 38.460 -0.057 0.000 1.613 140 Y HN 1.226 nan 8.280 nan 0.000 0.464 141 G N 1.940 110.589 108.800 -0.251 0.000 2.201 141 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.212 141 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.212 141 G C 0.374 175.096 174.900 -0.297 0.000 0.994 141 G CA -0.170 44.765 45.100 -0.275 0.000 0.644 141 G HN 1.183 nan 8.290 nan 0.000 0.508 142 G N -1.125 107.418 108.800 -0.429 0.000 3.003 142 G HA2 0.630 4.589 3.960 -0.001 0.000 0.243 142 G HA3 0.630 4.589 3.960 -0.001 0.000 0.243 142 G C -0.033 174.388 174.900 -0.798 0.000 1.176 142 G CA 0.504 45.044 45.100 -0.932 0.000 0.812 142 G HN 1.066 nan 8.290 nan 0.000 0.584 143 K N -0.348 119.658 120.400 -0.657 0.000 3.653 143 K HA -0.144 4.175 4.320 -0.001 0.000 0.275 143 K C -0.643 175.835 176.600 -0.203 0.000 0.962 143 K CA -0.019 56.068 56.287 -0.333 0.000 0.773 143 K CB -1.367 31.029 32.500 -0.173 0.000 1.463 143 K HN 0.239 nan 8.250 nan 0.000 0.450 144 F N 0.408 120.312 119.950 -0.076 0.000 2.378 144 F HA 0.392 4.918 4.527 -0.001 0.000 0.319 144 F C 1.011 176.791 175.800 -0.034 0.000 1.155 144 F CA -1.030 56.927 58.000 -0.071 0.000 1.157 144 F CB 0.621 39.561 39.000 -0.100 0.000 1.252 144 F HN 0.135 nan 8.300 nan 0.000 0.550 145 D N 0.281 120.805 120.400 0.206 0.000 2.575 145 D HA 0.198 4.837 4.640 -0.001 0.000 0.250 145 D C 0.853 177.208 176.300 0.092 0.000 1.279 145 D CA -0.489 53.581 54.000 0.116 0.000 0.925 145 D CB 1.103 41.959 40.800 0.093 0.000 1.261 145 D HN 0.512 nan 8.370 nan 0.000 0.567 146 R N 1.836 122.382 120.500 0.076 0.000 2.133 146 R HA -0.166 4.174 4.340 -0.001 0.000 0.247 146 R C 1.462 177.790 176.300 0.046 0.000 1.151 146 R CA 2.047 58.179 56.100 0.053 0.000 0.971 146 R CB 0.004 30.332 30.300 0.046 0.000 0.866 146 R HN 0.447 nan 8.270 nan 0.000 0.447 147 S N -0.794 114.940 115.700 0.056 0.000 2.607 147 S HA -0.039 4.430 4.470 -0.001 0.000 0.224 147 S C 1.155 175.808 174.600 0.087 0.000 0.969 147 S CA 0.437 58.673 58.200 0.059 0.000 0.927 147 S CB 0.315 63.548 63.200 0.056 0.000 0.772 147 S HN 0.460 nan 8.310 nan 0.000 0.533 148 Q N 1.300 121.162 119.800 0.103 0.000 2.164 148 Q HA 0.213 4.552 4.340 -0.001 0.000 0.226 148 Q C 0.006 176.074 176.000 0.114 0.000 0.813 148 Q CA -0.092 55.800 55.803 0.150 0.000 0.978 148 Q CB 1.030 29.901 28.738 0.221 0.000 1.149 148 Q HN 0.683 nan 8.270 nan 0.000 0.489 149 S N 0.235 115.964 115.700 0.049 0.000 2.572 149 S HA 0.170 4.639 4.470 -0.001 0.000 0.279 149 S C -0.340 174.243 174.600 -0.029 0.000 1.341 149 S CA -0.592 57.598 58.200 -0.017 0.000 1.043 149 S CB 0.495 63.671 63.200 -0.040 0.000 0.887 149 S HN 0.227 nan 8.310 nan 0.000 0.516 150 F N 3.130 122.922 119.950 -0.263 0.000 2.411 150 F HA 0.567 5.094 4.527 -0.001 0.000 0.350 150 F C -0.692 174.896 175.800 -0.353 0.000 1.114 150 F CA -0.786 56.977 58.000 -0.396 0.000 1.135 150 F CB 0.720 39.433 39.000 -0.479 0.000 1.120 150 F HN 0.450 nan 8.300 nan 0.000 0.495 151 V N 6.542 125.801 119.914 -1.092 0.000 2.448 151 V HA 0.910 5.029 4.120 -0.001 0.000 0.295 151 V C 0.214 175.630 176.094 -1.130 0.000 1.025 151 V CA 0.129 61.970 62.300 -0.766 0.000 0.859 151 V CB 0.569 32.138 31.823 -0.423 0.000 0.988 151 V HN 1.212 nan 8.190 nan 0.000 0.431 152 G N 4.812 113.221 108.800 -0.652 0.000 2.260 152 G HA2 0.104 4.064 3.960 -0.001 0.000 0.250 152 G HA3 0.104 4.064 3.960 -0.001 0.000 0.250 152 G C -1.321 173.703 174.900 0.207 0.000 1.340 152 G CA -0.734 44.118 45.100 -0.412 0.000 1.056 152 G HN 0.594 nan 8.290 nan 0.000 0.471 153 E N -0.464 119.981 120.200 0.408 0.000 2.222 153 E HA 0.671 5.020 4.350 -0.001 0.000 0.267 153 E C -0.891 176.151 176.600 0.736 0.000 0.884 153 E CA -0.633 56.136 56.400 0.617 0.000 0.764 153 E CB 2.648 32.721 29.700 0.621 0.000 1.169 153 E HN 0.456 nan 8.360 nan 0.000 0.413 154 I N 1.681 122.650 120.570 0.664 0.000 2.498 154 I HA 0.596 4.765 4.170 -0.001 0.000 0.290 154 I C 0.184 176.440 176.117 0.231 0.000 1.032 154 I CA -0.550 61.011 61.300 0.434 0.000 1.073 154 I CB 2.110 40.270 38.000 0.266 0.000 1.251 154 I HN 0.621 nan 8.210 nan 0.000 0.426 155 G N 2.104 110.874 108.800 -0.050 0.000 2.866 155 G HA2 0.416 4.375 3.960 -0.001 0.000 0.289 155 G HA3 0.416 4.375 3.960 -0.001 0.000 0.289 155 G C -1.079 173.175 174.900 -1.077 0.000 1.396 155 G CA -0.476 44.184 45.100 -0.733 0.000 0.848 155 G HN 0.555 nan 8.290 nan 0.000 0.515 156 D N -0.745 118.602 120.400 -1.755 0.000 2.686 156 D HA -0.142 4.497 4.640 -0.001 0.000 0.235 156 D C 0.119 176.114 176.300 -0.508 0.000 1.160 156 D CA 0.533 54.000 54.000 -0.888 0.000 0.645 156 D CB -0.526 40.204 40.800 -0.116 0.000 1.039 156 D HN 0.265 nan 8.370 nan 0.000 0.423 157 L N 1.036 121.761 121.223 -0.829 0.000 2.265 157 L HA 0.383 4.723 4.340 -0.001 0.000 0.288 157 L C -0.834 175.845 176.870 -0.319 0.000 1.058 157 L CA -0.352 54.368 54.840 -0.199 0.000 0.809 157 L CB -0.051 42.020 42.059 0.020 0.000 1.179 157 L HN 0.014 nan 8.230 nan 0.000 0.429 158 Y N 5.269 125.577 120.300 0.013 0.000 2.477 158 Y HA 0.616 5.166 4.550 -0.001 0.000 0.347 158 Y C 0.047 175.717 175.900 -0.384 0.000 0.981 158 Y CA -0.668 57.249 58.100 -0.304 0.000 1.033 158 Y CB 2.185 40.269 38.460 -0.626 0.000 1.245 158 Y HN 0.562 nan 8.280 nan 0.000 0.455 159 M N 3.535 122.940 119.600 -0.324 0.000 2.267 159 M HA 0.412 4.891 4.480 -0.001 0.000 0.289 159 M C -2.080 174.140 176.300 -0.133 0.000 1.043 159 M CA -0.350 54.895 55.300 -0.092 0.000 0.928 159 M CB 1.859 34.483 32.600 0.041 0.000 1.613 159 M HN 0.707 nan 8.290 nan 0.000 0.450 160 W N 2.620 124.047 121.300 0.210 0.000 2.639 160 W HA 0.287 4.946 4.660 -0.001 0.000 0.347 160 W C 0.204 176.845 176.519 0.203 0.000 1.067 160 W CA -0.424 57.028 57.345 0.179 0.000 1.218 160 W CB 1.411 30.949 29.460 0.130 0.000 1.393 160 W HN 0.650 nan 8.180 nan 0.000 0.557 161 D N 0.034 120.670 120.400 0.392 0.000 2.434 161 D HA 0.026 4.666 4.640 -0.001 0.000 0.232 161 D C 0.140 176.592 176.300 0.254 0.000 1.166 161 D CA 0.117 54.301 54.000 0.307 0.000 0.830 161 D CB -0.083 40.852 40.800 0.225 0.000 0.960 161 D HN 0.175 nan 8.370 nan 0.000 0.497 162 S N -1.832 114.021 115.700 0.255 0.000 2.638 162 S HA 0.498 4.967 4.470 -0.001 0.000 0.274 162 S C -0.763 173.868 174.600 0.052 0.000 1.157 162 S CA -0.947 57.326 58.200 0.121 0.000 0.826 162 S CB 1.617 64.860 63.200 0.071 0.000 1.139 162 S HN -0.093 nan 8.310 nan 0.000 0.474 163 V N 2.365 122.255 119.914 -0.039 0.000 2.389 163 V HA 0.300 4.419 4.120 -0.001 0.000 0.264 163 V C -0.365 175.637 176.094 -0.154 0.000 1.049 163 V CA -0.477 61.761 62.300 -0.104 0.000 0.932 163 V CB 0.185 31.935 31.823 -0.121 0.000 1.011 163 V HN 0.716 nan 8.190 nan 0.000 0.475 164 L N 9.999 131.077 121.223 -0.242 0.000 2.410 164 L HA 0.332 4.671 4.340 -0.001 0.000 0.273 164 L C -1.531 175.160 176.870 -0.298 0.000 1.152 164 L CA -1.027 53.594 54.840 -0.365 0.000 0.855 164 L CB 0.349 42.049 42.059 -0.598 0.000 1.129 164 L HN 0.454 nan 8.230 nan 0.000 0.463 165 P HA 0.163 nan 4.420 nan 0.000 0.272 165 P C -2.287 174.823 177.300 -0.317 0.000 1.240 165 P CA -1.389 61.585 63.100 -0.211 0.000 0.791 165 P CB 0.085 31.689 31.700 -0.159 0.000 0.978 166 P HA -0.204 nan 4.420 nan 0.000 0.216 166 P C 1.229 178.291 177.300 -0.397 0.000 1.153 166 P CA 1.727 64.548 63.100 -0.464 0.000 0.858 166 P CB -0.079 31.549 31.700 -0.120 0.000 0.789 167 E N -0.673 119.384 120.200 -0.239 0.000 2.085 167 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 167 E C 1.768 178.231 176.600 -0.228 0.000 0.994 167 E CA 1.250 57.537 56.400 -0.188 0.000 0.801 167 E CB -0.951 28.671 29.700 -0.130 0.000 0.743 167 E HN 0.281 nan 8.360 nan 0.000 0.453 168 N N 0.303 118.832 118.700 -0.284 0.000 2.270 168 N HA -0.070 4.670 4.740 -0.001 0.000 0.181 168 N C 1.542 176.825 175.510 -0.379 0.000 1.016 168 N CA 0.689 53.543 53.050 -0.326 0.000 0.870 168 N CB -0.053 38.195 38.487 -0.398 0.000 0.979 168 N HN 0.136 nan 8.380 nan 0.000 0.431 169 I N 0.638 120.923 120.570 -0.473 0.000 2.179 169 I HA -0.175 3.994 4.170 -0.001 0.000 0.242 169 I C 2.157 178.107 176.117 -0.279 0.000 1.088 169 I CA 0.700 61.705 61.300 -0.492 0.000 1.357 169 I CB -0.953 36.457 38.000 -0.984 0.000 1.051 169 I HN 0.088 nan 8.210 nan 0.000 0.409 170 L N 0.596 121.659 121.223 -0.267 0.000 2.083 170 L HA -0.189 4.150 4.340 -0.001 0.000 0.209 170 L C 2.692 179.518 176.870 -0.073 0.000 1.083 170 L CA 1.547 56.334 54.840 -0.088 0.000 0.752 170 L CB -0.446 41.567 42.059 -0.076 0.000 0.899 170 L HN 0.110 nan 8.230 nan 0.000 0.433 171 S N -0.708 114.915 115.700 -0.128 0.000 2.370 171 S HA -0.210 4.260 4.470 -0.001 0.000 0.226 171 S C 2.106 176.636 174.600 -0.116 0.000 1.033 171 S CA 1.152 59.280 58.200 -0.120 0.000 1.011 171 S CB -0.535 62.589 63.200 -0.127 0.000 0.852 171 S HN 0.613 nan 8.310 nan 0.000 0.457 172 A N 0.652 123.415 122.820 -0.096 0.000 1.902 172 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 172 A C 1.983 179.462 177.584 -0.176 0.000 1.181 172 A CA 1.663 53.691 52.037 -0.017 0.000 0.623 172 A CB -0.987 18.119 19.000 0.177 0.000 0.818 172 A HN 0.571 nan 8.150 nan 0.000 0.443 173 Y N 0.708 120.716 120.300 -0.486 0.000 2.181 173 Y HA -0.219 4.330 4.550 -0.001 0.000 0.288 173 Y C 2.304 177.956 175.900 -0.413 0.000 1.146 173 Y CA 2.214 59.817 58.100 -0.828 0.000 1.164 173 Y CB -0.628 37.574 38.460 -0.431 0.000 0.982 173 Y HN 0.457 nan 8.280 nan 0.000 0.515 174 Q N -0.750 118.813 119.800 -0.395 0.000 2.369 174 Q HA 0.097 4.436 4.340 -0.001 0.000 0.206 174 Q C 1.383 177.223 176.000 -0.267 0.000 0.963 174 Q CA 0.865 56.438 55.803 -0.383 0.000 0.894 174 Q CB -0.022 28.584 28.738 -0.220 0.000 0.965 174 Q HN 0.743 nan 8.270 nan 0.000 0.475 175 G N 0.857 109.532 108.800 -0.208 0.000 2.148 175 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.203 175 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.203 175 G C 0.319 175.172 174.900 -0.078 0.000 0.993 175 G CA 0.257 45.283 45.100 -0.123 0.000 0.661 175 G HN 0.332 nan 8.290 nan 0.000 0.518 176 T N -0.027 114.472 114.554 -0.091 0.000 3.427 176 T HA 0.627 4.977 4.350 -0.001 0.000 0.306 176 T C -2.136 172.514 174.700 -0.083 0.000 1.733 176 T CA -1.325 60.733 62.100 -0.069 0.000 1.599 176 T CB 2.290 71.122 68.868 -0.061 0.000 0.964 176 T HN 0.266 nan 8.240 nan 0.000 0.701 177 P HA 0.346 nan 4.420 nan 0.000 0.274 177 P C -0.117 177.160 177.300 -0.039 0.000 1.231 177 P CA -0.704 62.321 63.100 -0.125 0.000 0.790 177 P CB 0.980 32.427 31.700 -0.422 0.000 0.951 178 L N 4.332 125.609 121.223 0.089 0.000 2.461 178 L HA 0.225 4.564 4.340 -0.001 0.000 0.272 178 L C -1.831 175.236 176.870 0.327 0.000 1.197 178 L CA -1.157 53.785 54.840 0.170 0.000 0.836 178 L CB -0.966 41.161 42.059 0.114 0.000 1.105 178 L HN 0.311 nan 8.230 nan 0.000 0.477 179 P HA 0.067 nan 4.420 nan 0.000 0.261 179 P C -1.152 176.301 177.300 0.255 0.000 1.173 179 P CA 0.156 63.375 63.100 0.199 0.000 0.760 179 P CB 0.519 32.306 31.700 0.145 0.000 0.783 180 A N 3.246 126.084 122.820 0.029 0.000 2.340 180 A HA 0.449 4.769 4.320 -0.001 0.000 0.331 180 A C 0.807 178.345 177.584 -0.077 0.000 1.140 180 A CA -0.505 51.333 52.037 -0.331 0.000 0.801 180 A CB 0.692 19.093 19.000 -0.999 0.000 1.234 180 A HN 0.590 nan 8.150 nan 0.000 0.469 181 N N 1.269 119.963 118.700 -0.011 0.000 2.220 181 N HA 0.077 4.816 4.740 -0.001 0.000 0.195 181 N C 0.656 176.209 175.510 0.072 0.000 1.123 181 N CA 0.601 53.690 53.050 0.066 0.000 0.874 181 N CB -0.148 38.408 38.487 0.115 0.000 0.995 181 N HN 0.563 nan 8.380 nan 0.000 0.498 182 I N -0.747 119.858 120.570 0.058 0.000 2.681 182 I HA 0.152 4.321 4.170 -0.001 0.000 0.247 182 I C -0.301 175.869 176.117 0.089 0.000 1.091 182 I CA 0.399 61.758 61.300 0.099 0.000 1.442 182 I CB 0.220 38.305 38.000 0.142 0.000 1.219 182 I HN -0.031 nan 8.210 nan 0.000 0.451 183 L N 0.799 122.046 121.223 0.040 0.000 2.408 183 L HA 0.489 4.828 4.340 -0.001 0.000 0.268 183 L C -1.179 175.678 176.870 -0.021 0.000 0.986 183 L CA -0.285 54.589 54.840 0.057 0.000 0.820 183 L CB 1.596 43.730 42.059 0.124 0.000 1.303 183 L HN 0.014 nan 8.230 nan 0.000 0.411 184 D N 1.896 122.304 120.400 0.012 0.000 2.686 184 D HA 0.051 4.691 4.640 -0.001 0.000 0.249 184 D C 0.392 176.659 176.300 -0.055 0.000 1.260 184 D CA -0.370 53.624 54.000 -0.010 0.000 0.910 184 D CB 1.434 42.292 40.800 0.097 0.000 1.323 184 D HN 0.621 nan 8.370 nan 0.000 0.561 185 W N 2.992 123.926 121.300 -0.610 0.000 2.341 185 W HA -0.189 4.470 4.660 -0.001 0.000 0.283 185 W C 1.116 177.537 176.519 -0.162 0.000 1.215 185 W CA 0.949 58.022 57.345 -0.454 0.000 1.211 185 W CB 0.484 29.515 29.460 -0.714 0.000 1.131 185 W HN 0.554 nan 8.180 nan 0.000 0.552 186 Q N -0.442 119.399 119.800 0.069 0.000 2.432 186 Q HA 0.090 4.429 4.340 -0.001 0.000 0.205 186 Q C 0.515 176.523 176.000 0.014 0.000 0.945 186 Q CA 1.029 56.872 55.803 0.067 0.000 0.924 186 Q CB 0.211 29.053 28.738 0.174 0.000 1.016 186 Q HN 0.121 nan 8.270 nan 0.000 0.503 187 A N 0.130 122.960 122.820 0.016 0.000 3.474 187 A HA 0.329 4.648 4.320 -0.001 0.000 0.251 187 A C -1.349 176.300 177.584 0.107 0.000 1.062 187 A CA -0.546 51.522 52.037 0.052 0.000 0.945 187 A CB 0.042 19.068 19.000 0.044 0.000 1.296 187 A HN 0.178 nan 8.150 nan 0.000 0.592 188 L N 1.020 122.271 121.223 0.046 0.000 2.292 188 L HA 0.495 4.834 4.340 -0.001 0.000 0.284 188 L C -0.156 176.782 176.870 0.113 0.000 1.065 188 L CA -0.155 54.737 54.840 0.087 0.000 0.806 188 L CB 0.998 43.039 42.059 -0.029 0.000 1.175 188 L HN 0.468 nan 8.230 nan 0.000 0.431 189 N N 4.208 122.922 118.700 0.023 0.000 2.426 189 N HA 0.337 5.076 4.740 -0.001 0.000 0.257 189 N C -1.501 173.990 175.510 -0.033 0.000 1.002 189 N CA -0.126 52.780 53.050 -0.240 0.000 0.942 189 N CB 0.428 38.643 38.487 -0.453 0.000 1.112 189 N HN 0.497 nan 8.380 nan 0.000 0.499 190 Y N -0.106 120.127 120.300 -0.111 0.000 2.625 190 Y HA 0.638 5.187 4.550 -0.001 0.000 0.338 190 Y C -1.216 174.627 175.900 -0.095 0.000 1.123 190 Y CA -1.146 56.916 58.100 -0.064 0.000 1.046 190 Y CB 1.135 39.617 38.460 0.036 0.000 1.299 190 Y HN 0.257 nan 8.280 nan 0.000 0.464 191 E N 2.442 122.690 120.200 0.080 0.000 2.241 191 E HA 0.446 4.795 4.350 -0.001 0.000 0.263 191 E C -1.385 175.203 176.600 -0.020 0.000 0.882 191 E CA -0.687 55.705 56.400 -0.014 0.000 0.769 191 E CB 2.738 32.395 29.700 -0.072 0.000 1.185 191 E HN 0.590 nan 8.360 nan 0.000 0.415 192 I N 3.270 123.841 120.570 0.003 0.000 2.441 192 I HA 0.159 4.328 4.170 -0.001 0.000 0.287 192 I C 0.144 176.158 176.117 -0.172 0.000 1.049 192 I CA -0.120 61.102 61.300 -0.129 0.000 1.381 192 I CB 0.322 38.285 38.000 -0.061 0.000 1.409 192 I HN 0.231 nan 8.210 nan 0.000 0.523 193 R N 5.004 125.325 120.500 -0.298 0.000 2.476 193 R HA 0.585 4.924 4.340 -0.001 0.000 0.305 193 R C 0.163 176.375 176.300 -0.147 0.000 0.965 193 R CA -0.280 55.661 56.100 -0.265 0.000 0.867 193 R CB 1.505 31.522 30.300 -0.471 0.000 1.176 193 R HN 0.908 nan 8.270 nan 0.000 0.447 194 G N 2.185 110.970 108.800 -0.024 0.000 2.553 194 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.242 194 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.242 194 G C -1.013 173.952 174.900 0.109 0.000 1.277 194 G CA -0.219 44.916 45.100 0.058 0.000 0.910 194 G HN 0.528 nan 8.290 nan 0.000 0.576 195 Y N 1.528 121.818 120.300 -0.016 0.000 2.594 195 Y HA 0.526 5.075 4.550 -0.001 0.000 0.344 195 Y C 0.417 176.277 175.900 -0.067 0.000 1.185 195 Y CA -0.840 57.243 58.100 -0.028 0.000 1.565 195 Y CB -0.218 38.242 38.460 -0.001 0.000 1.415 195 Y HN 0.548 nan 8.280 nan 0.000 0.488 196 V N 6.978 126.819 119.914 -0.122 0.000 2.577 196 V HA 0.422 4.542 4.120 -0.001 0.000 0.303 196 V C -0.458 175.485 176.094 -0.252 0.000 1.042 196 V CA -0.974 61.094 62.300 -0.386 0.000 0.872 196 V CB 2.068 33.555 31.823 -0.560 0.000 0.998 196 V HN 0.277 nan 8.190 nan 0.000 0.423 197 I N 5.070 125.478 120.570 -0.270 0.000 2.433 197 I HA 0.501 4.670 4.170 -0.001 0.000 0.292 197 I C -0.150 175.948 176.117 -0.032 0.000 1.001 197 I CA -0.643 60.591 61.300 -0.109 0.000 1.119 197 I CB 2.103 40.036 38.000 -0.112 0.000 1.289 197 I HN 0.487 nan 8.210 nan 0.000 0.438 198 I N 6.435 127.016 120.570 0.019 0.000 2.352 198 I HA 0.224 4.394 4.170 -0.001 0.000 0.290 198 I C 0.344 176.465 176.117 0.007 0.000 1.036 198 I CA -0.148 61.159 61.300 0.013 0.000 1.336 198 I CB 0.360 38.351 38.000 -0.015 0.000 1.407 198 I HN 0.325 nan 8.210 nan 0.000 0.497 199 K N 6.884 127.296 120.400 0.020 0.000 2.443 199 K HA 0.554 4.874 4.320 -0.001 0.000 0.251 199 K C -2.633 173.984 176.600 0.027 0.000 0.972 199 K CA -2.111 54.196 56.287 0.033 0.000 0.833 199 K CB 1.949 34.485 32.500 0.060 0.000 1.317 199 K HN 0.061 nan 8.250 nan 0.000 0.441 200 P HA 0.002 nan 4.420 nan 0.000 0.267 200 P C -0.447 176.838 177.300 -0.026 0.000 1.200 200 P CA -0.437 62.660 63.100 -0.004 0.000 0.772 200 P CB 0.343 32.042 31.700 -0.002 0.000 0.855 201 L N 5.113 126.273 121.223 -0.105 0.000 2.325 201 L HA 0.143 4.483 4.340 -0.001 0.000 0.284 201 L C 0.703 177.397 176.870 -0.292 0.000 1.089 201 L CA 0.286 54.943 54.840 -0.304 0.000 0.836 201 L CB 0.116 41.930 42.059 -0.409 0.000 1.184 201 L HN 0.257 nan 8.230 nan 0.000 0.444 202 V N 3.141 122.910 119.914 -0.242 0.000 3.528 202 V HA 0.152 4.271 4.120 -0.001 0.000 0.294 202 V C 0.789 176.890 176.094 0.012 0.000 1.404 202 V CA 0.165 62.430 62.300 -0.059 0.000 1.065 202 V CB -0.291 31.578 31.823 0.077 0.000 0.904 202 V HN 0.915 nan 8.190 nan 0.000 0.435 203 W N -0.595 120.722 121.300 0.029 0.000 3.239 203 W HA 0.641 5.301 4.660 -0.000 0.000 0.368 203 W C -0.096 176.375 176.519 -0.081 0.000 1.154 203 W CA -0.503 56.815 57.345 -0.045 0.000 1.860 203 W CB -0.569 28.813 29.460 -0.129 0.000 1.094 203 W HN 0.061 nan 8.180 nan 0.000 0.643 204 V N 0.000 119.839 119.914 -0.124 0.000 2.409 204 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 204 V CA 0.000 62.249 62.300 -0.086 0.000 1.235 204 V CB 0.000 31.700 31.823 -0.206 0.000 1.184 204 V HN 0.000 nan 8.190 nan 0.000 0.556