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 2agk_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKFIGCIDLH NGEVKQXXXX XXXXXXXXXX XXXXXXQHPS SYYAKLYKDR DATA SEQUENCE DVQGCHVIKL GPNNDDAARE ALQESPQFLQ VGGGINDTNC LEWLKWASKV DATA SEQUENCE IVTSWLFTKE GHFQLKRLER LTELCGKDRI VVDLSCRKTQ DGRWIVAMNK DATA SEQUENCE WQTLTDLELN ADTFRELRKY TNEFLIHAXX XXXXXGGIDE LLVSKLFEWT DATA SEQUENCE KDYDDLKIVY AGGAKSVDDL KLVDELSHGK VDLTFGSSLD IFGGNLVKFE DATA SEQUENCE DCCRWNEKQG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.990 174.700 0.483 0.000 1.109 2 T CA 0.000 62.284 62.100 0.306 0.000 1.349 2 T CB 0.000 69.058 68.868 0.316 0.000 0.612 3 K N 1.504 122.123 120.400 0.364 0.000 2.385 3 K HA 0.622 4.957 4.320 0.025 0.000 0.248 3 K C -0.773 176.047 176.600 0.367 0.000 0.955 3 K CA -1.066 55.475 56.287 0.422 0.000 0.816 3 K CB 2.195 34.841 32.500 0.243 0.000 1.250 3 K HN 0.513 nan 8.250 nan 0.000 0.434 4 F N 3.422 123.539 119.950 0.278 0.000 2.538 4 F HA 0.206 4.747 4.527 0.024 0.000 0.371 4 F C -0.514 175.378 175.800 0.152 0.000 1.087 4 F CA -0.355 57.781 58.000 0.226 0.000 1.250 4 F CB 0.297 39.410 39.000 0.188 0.000 1.110 4 F HN 0.190 nan 8.300 nan 0.000 0.570 5 I N 6.333 126.734 120.570 -0.282 0.000 2.378 5 I HA 0.346 4.531 4.170 0.025 0.000 0.291 5 I C 0.729 176.423 176.117 -0.705 0.000 0.992 5 I CA -0.498 60.505 61.300 -0.496 0.000 1.154 5 I CB 0.695 38.627 38.000 -0.114 0.000 1.315 5 I HN 0.773 nan 8.210 nan 0.000 0.448 6 G N 4.808 113.021 108.800 -0.978 0.000 2.528 6 G HA2 0.565 4.540 3.960 0.025 0.000 0.289 6 G HA3 0.565 4.540 3.960 0.025 0.000 0.289 6 G C -0.444 174.112 174.900 -0.573 0.000 1.192 6 G CA -0.298 44.359 45.100 -0.739 0.000 0.921 6 G HN 0.865 nan 8.290 nan 0.000 0.512 7 C N -1.229 117.945 119.300 -0.211 0.000 3.241 7 C HA 0.830 5.305 4.460 0.025 0.000 0.312 7 C C -0.722 174.331 174.990 0.106 0.000 1.350 7 C CA -1.258 57.603 59.018 -0.262 0.000 1.415 7 C CB 0.674 28.143 27.740 -0.452 0.000 1.770 7 C HN 0.652 nan 8.230 nan 0.000 0.466 8 I N 1.820 122.406 120.570 0.027 0.000 2.497 8 I HA 0.344 4.529 4.170 0.025 0.000 0.284 8 I C -1.391 174.693 176.117 -0.054 0.000 1.060 8 I CA 0.072 61.372 61.300 0.001 0.000 1.071 8 I CB 1.601 39.680 38.000 0.131 0.000 1.216 8 I HN 0.602 nan 8.210 nan 0.000 0.442 9 D N 6.986 127.297 120.400 -0.148 0.000 2.198 9 D HA 0.640 5.295 4.640 0.025 0.000 0.245 9 D C -0.636 175.646 176.300 -0.030 0.000 1.079 9 D CA 0.002 53.953 54.000 -0.081 0.000 0.854 9 D CB 1.885 42.619 40.800 -0.110 0.000 1.148 9 D HN 0.283 nan 8.370 nan 0.000 0.456 10 L N 2.342 123.577 121.223 0.019 0.000 2.341 10 L HA 0.530 4.885 4.340 0.025 0.000 0.278 10 L C -0.705 176.231 176.870 0.109 0.000 1.005 10 L CA -0.848 54.026 54.840 0.056 0.000 0.818 10 L CB 1.677 43.762 42.059 0.043 0.000 1.259 10 L HN 0.405 nan 8.230 nan 0.000 0.418 11 H N 3.308 122.385 119.070 0.011 0.000 2.856 11 H HA 0.226 4.797 4.556 0.025 0.000 0.355 11 H C 0.150 175.492 175.328 0.024 0.000 1.079 11 H CA -0.516 55.541 56.048 0.015 0.000 1.240 11 H CB 1.355 31.125 29.762 0.013 0.000 1.701 11 H HN 0.689 nan 8.280 nan 0.000 0.527 12 N N 3.506 121.935 118.700 -0.452 0.000 2.721 12 N HA -0.252 4.503 4.740 0.025 0.000 0.249 12 N C 0.577 176.044 175.510 -0.073 0.000 1.072 12 N CA 1.030 53.930 53.050 -0.250 0.000 0.710 12 N CB -0.904 37.465 38.487 -0.196 0.000 0.993 12 N HN 1.266 nan 8.380 nan 0.000 0.547 13 G N -0.751 108.025 108.800 -0.040 0.000 2.148 13 G HA2 -0.287 3.688 3.960 0.025 0.000 0.254 13 G HA3 -0.287 3.688 3.960 0.025 0.000 0.254 13 G C -0.308 174.614 174.900 0.037 0.000 0.981 13 G CA 0.921 46.025 45.100 0.007 0.000 0.670 13 G HN 0.676 nan 8.290 nan 0.000 0.528 14 E N -0.993 119.239 120.200 0.053 0.000 2.343 14 E HA 0.556 4.921 4.350 0.025 0.000 0.270 14 E C -0.105 176.554 176.600 0.099 0.000 0.895 14 E CA -1.170 55.278 56.400 0.081 0.000 0.767 14 E CB 2.602 32.349 29.700 0.079 0.000 1.248 14 E HN 0.084 nan 8.360 nan 0.000 0.440 15 V N 2.755 122.745 119.914 0.126 0.000 2.585 15 V HA -0.007 4.128 4.120 0.025 0.000 0.296 15 V C 0.339 176.482 176.094 0.082 0.000 1.035 15 V CA -0.022 62.348 62.300 0.117 0.000 1.084 15 V CB 0.232 32.188 31.823 0.221 0.000 0.953 15 V HN 0.486 nan 8.190 nan 0.000 0.483 16 K N 5.319 125.722 120.400 0.005 0.000 2.338 16 K HA 0.305 4.640 4.320 0.025 0.000 0.290 16 K C -0.206 176.362 176.600 -0.053 0.000 1.069 16 K CA 0.228 56.500 56.287 -0.026 0.000 0.941 16 K CB 0.896 33.353 32.500 -0.072 0.000 1.023 16 K HN 0.699 nan 8.250 nan 0.000 0.477 39 H N 0.785 119.835 119.070 -0.034 0.000 2.930 39 H HA 0.477 5.048 4.556 0.025 0.000 0.371 39 H C -2.337 173.026 175.328 0.059 0.000 1.169 39 H CA -1.383 54.559 56.048 -0.176 0.000 1.157 39 H CB 2.403 31.775 29.762 -0.650 0.000 1.789 39 H HN 0.329 nan 8.280 nan 0.000 0.547 40 P HA 0.006 nan 4.420 nan 0.000 0.274 40 P C 0.934 178.398 177.300 0.272 0.000 1.246 40 P CA -0.230 62.975 63.100 0.175 0.000 0.795 40 P CB 0.973 32.734 31.700 0.101 0.000 1.006 41 S N 0.290 116.140 115.700 0.251 0.000 2.400 41 S HA -0.186 4.299 4.470 0.025 0.000 0.232 41 S C 1.862 176.596 174.600 0.223 0.000 1.025 41 S CA 1.707 60.081 58.200 0.290 0.000 0.993 41 S CB -1.675 61.639 63.200 0.189 0.000 0.808 41 S HN 0.607 nan 8.310 nan 0.000 0.478 42 S N 0.577 116.360 115.700 0.138 0.000 2.419 42 S HA -0.164 4.321 4.470 0.025 0.000 0.233 42 S C 1.649 176.260 174.600 0.018 0.000 1.016 42 S CA 0.901 59.145 58.200 0.074 0.000 0.974 42 S CB -1.109 62.121 63.200 0.050 0.000 0.786 42 S HN 0.680 nan 8.310 nan 0.000 0.492 43 Y N 1.791 122.012 120.300 -0.132 0.000 2.145 43 Y HA -0.187 4.378 4.550 0.025 0.000 0.286 43 Y C 2.014 177.627 175.900 -0.479 0.000 1.145 43 Y CA 1.530 59.428 58.100 -0.337 0.000 1.148 43 Y CB -0.658 37.508 38.460 -0.489 0.000 0.981 43 Y HN 0.212 nan 8.280 nan 0.000 0.507 44 Y N -0.246 119.914 120.300 -0.233 0.000 2.200 44 Y HA -0.108 4.457 4.550 0.025 0.000 0.290 44 Y C 2.688 178.208 175.900 -0.633 0.000 1.137 44 Y CA 1.134 58.883 58.100 -0.585 0.000 1.163 44 Y CB -1.157 37.092 38.460 -0.352 0.000 0.988 44 Y HN 0.233 nan 8.280 nan 0.000 0.518 45 A N 0.321 123.081 122.820 -0.100 0.000 1.908 45 A HA -0.264 4.071 4.320 0.025 0.000 0.218 45 A C 2.254 179.827 177.584 -0.020 0.000 1.181 45 A CA 2.070 54.126 52.037 0.032 0.000 0.627 45 A CB -0.669 18.396 19.000 0.107 0.000 0.818 45 A HN 0.446 nan 8.150 nan 0.000 0.445 46 K N -0.839 119.475 120.400 -0.143 0.000 2.057 46 K HA -0.117 4.218 4.320 0.025 0.000 0.206 46 K C 1.927 178.405 176.600 -0.203 0.000 1.050 46 K CA 1.423 57.611 56.287 -0.165 0.000 0.935 46 K CB -0.293 32.088 32.500 -0.198 0.000 0.715 46 K HN 0.312 nan 8.250 nan 0.000 0.439 47 L N 0.741 121.727 121.223 -0.395 0.000 2.012 47 L HA -0.196 4.159 4.340 0.025 0.000 0.210 47 L C 2.000 178.915 176.870 0.075 0.000 1.073 47 L CA 1.756 56.401 54.840 -0.326 0.000 0.748 47 L CB -0.701 40.938 42.059 -0.701 0.000 0.891 47 L HN 0.225 nan 8.230 nan 0.000 0.431 48 Y N -0.131 120.236 120.300 0.112 0.000 2.224 48 Y HA -0.217 4.349 4.550 0.026 0.000 0.289 48 Y C 2.649 178.723 175.900 0.290 0.000 1.146 48 Y CA 1.411 59.689 58.100 0.296 0.000 1.182 48 Y CB -1.029 37.619 38.460 0.314 0.000 0.983 48 Y HN 0.237 nan 8.280 nan 0.000 0.524 49 K N 0.666 121.213 120.400 0.245 0.000 2.025 49 K HA -0.138 4.197 4.320 0.025 0.000 0.207 49 K C 1.515 178.044 176.600 -0.118 0.000 1.049 49 K CA 1.886 58.048 56.287 -0.209 0.000 0.933 49 K CB -0.394 31.916 32.500 -0.317 0.000 0.714 49 K HN 0.080 nan 8.250 nan 0.000 0.438 50 D N 0.033 120.416 120.400 -0.029 0.000 2.144 50 D HA -0.115 4.540 4.640 0.025 0.000 0.199 50 D C 1.505 177.837 176.300 0.052 0.000 0.984 50 D CA 0.912 54.904 54.000 -0.013 0.000 0.834 50 D CB 0.024 40.810 40.800 -0.024 0.000 0.955 50 D HN 0.125 nan 8.370 nan 0.000 0.465 51 R N 0.706 121.297 120.500 0.151 0.000 2.310 51 R HA 0.010 4.365 4.340 0.025 0.000 0.202 51 R C -0.074 176.330 176.300 0.173 0.000 0.933 51 R CA -0.029 56.176 56.100 0.174 0.000 1.054 51 R CB -0.420 30.043 30.300 0.271 0.000 0.985 51 R HN 0.020 nan 8.270 nan 0.000 0.489 52 D N 0.401 120.908 120.400 0.178 0.000 2.689 52 D HA -0.133 4.522 4.640 0.025 0.000 0.237 52 D C -1.025 175.456 176.300 0.302 0.000 1.148 52 D CA 0.369 54.508 54.000 0.232 0.000 0.656 52 D CB -0.969 39.910 40.800 0.132 0.000 1.050 52 D HN -0.072 nan 8.370 nan 0.000 0.426 53 V N 2.237 122.368 119.914 0.362 0.000 2.338 53 V HA 0.131 4.266 4.120 0.025 0.000 0.255 53 V C 1.126 177.237 176.094 0.028 0.000 1.082 53 V CA -0.217 62.166 62.300 0.139 0.000 0.951 53 V CB 0.903 32.723 31.823 -0.005 0.000 1.102 53 V HN 0.160 nan 8.190 nan 0.000 0.489 54 Q N 2.562 122.340 119.800 -0.037 0.000 2.394 54 Q HA 0.450 4.805 4.340 0.025 0.000 0.248 54 Q C 1.308 177.118 176.000 -0.317 0.000 0.992 54 Q CA 0.439 56.094 55.803 -0.248 0.000 0.888 54 Q CB 0.828 29.524 28.738 -0.070 0.000 1.257 54 Q HN 1.014 nan 8.270 nan 0.000 0.462 55 G N 0.728 109.290 108.800 -0.397 0.000 2.160 55 G HA2 -0.287 3.688 3.960 0.025 0.000 0.251 55 G HA3 -0.287 3.688 3.960 0.025 0.000 0.251 55 G C 0.088 174.862 174.900 -0.210 0.000 1.008 55 G CA -0.180 44.779 45.100 -0.236 0.000 0.724 55 G HN 0.646 nan 8.290 nan 0.000 0.514 56 C N 1.849 120.962 119.300 -0.311 0.000 2.656 56 C HA 0.604 5.079 4.460 0.025 0.000 0.391 56 C C 0.853 175.769 174.990 -0.123 0.000 1.300 56 C CA -0.159 58.680 59.018 -0.299 0.000 2.302 56 C CB 0.076 27.611 27.740 -0.342 0.000 2.655 56 C HN 0.622 nan 8.230 nan 0.000 0.656 57 H N -0.415 118.605 119.070 -0.083 0.000 2.547 57 H HA 0.639 5.209 4.556 0.025 0.000 0.342 57 H C -1.503 173.816 175.328 -0.016 0.000 1.048 57 H CA -0.705 55.309 56.048 -0.056 0.000 1.204 57 H CB 0.614 30.328 29.762 -0.081 0.000 1.493 57 H HN 0.358 nan 8.280 nan 0.000 0.511 58 V N 5.251 125.220 119.914 0.092 0.000 2.383 58 V HA 0.172 4.307 4.120 0.025 0.000 0.275 58 V C 0.126 176.222 176.094 0.005 0.000 1.036 58 V CA -0.634 61.697 62.300 0.051 0.000 0.889 58 V CB 1.005 32.853 31.823 0.042 0.000 0.985 58 V HN 0.618 nan 8.190 nan 0.000 0.459 59 I N 5.026 125.599 120.570 0.005 0.000 2.418 59 I HA 0.423 4.608 4.170 0.025 0.000 0.287 59 I C 0.099 176.190 176.117 -0.043 0.000 1.008 59 I CA -0.834 60.443 61.300 -0.038 0.000 1.104 59 I CB 1.806 39.789 38.000 -0.027 0.000 1.264 59 I HN 0.565 nan 8.210 nan 0.000 0.438 60 K N 6.943 127.299 120.400 -0.073 0.000 2.285 60 K HA 0.490 4.825 4.320 0.025 0.000 0.286 60 K C -0.684 175.912 176.600 -0.006 0.000 1.072 60 K CA -0.401 55.863 56.287 -0.038 0.000 0.913 60 K CB 1.065 33.526 32.500 -0.064 0.000 1.067 60 K HN 0.440 nan 8.250 nan 0.000 0.479 61 L N 3.407 124.657 121.223 0.045 0.000 2.270 61 L HA 0.326 4.682 4.340 0.025 0.000 0.286 61 L C 0.833 177.781 176.870 0.130 0.000 1.059 61 L CA -0.112 54.788 54.840 0.101 0.000 0.839 61 L CB 0.531 42.682 42.059 0.154 0.000 1.221 61 L HN 0.941 nan 8.230 nan 0.000 0.431 62 G N 4.345 113.190 108.800 0.075 0.000 2.741 62 G HA2 -0.177 3.798 3.960 0.025 0.000 0.222 62 G HA3 -0.177 3.798 3.960 0.025 0.000 0.222 62 G C -2.866 172.035 174.900 0.002 0.000 1.364 62 G CA -0.800 44.327 45.100 0.045 0.000 0.866 62 G HN 0.463 nan 8.290 nan 0.000 0.555 63 P HA 0.360 nan 4.420 nan 0.000 0.279 63 P C 0.254 177.533 177.300 -0.034 0.000 1.276 63 P CA 0.111 63.206 63.100 -0.008 0.000 0.801 63 P CB 0.154 31.853 31.700 -0.002 0.000 1.127 64 N N -1.721 116.977 118.700 -0.003 0.000 2.776 64 N HA -0.132 4.623 4.740 0.025 0.000 0.250 64 N C 0.233 175.743 175.510 -0.000 0.000 1.112 64 N CA 0.316 53.362 53.050 -0.007 0.000 0.733 64 N CB -1.824 36.643 38.487 -0.034 0.000 1.097 64 N HN 0.440 nan 8.380 nan 0.000 0.558 65 N N -0.132 118.584 118.700 0.028 0.000 2.184 65 N HA 0.046 4.801 4.740 0.025 0.000 0.206 65 N C 0.284 175.856 175.510 0.104 0.000 1.151 65 N CA 0.080 53.157 53.050 0.044 0.000 0.878 65 N CB 0.401 38.904 38.487 0.027 0.000 1.014 65 N HN 0.257 nan 8.380 nan 0.000 0.512 66 D N 1.423 121.913 120.400 0.149 0.000 2.117 66 D HA -0.108 4.547 4.640 0.025 0.000 0.198 66 D C 1.169 177.577 176.300 0.180 0.000 0.982 66 D CA 1.131 55.298 54.000 0.277 0.000 0.828 66 D CB 0.027 40.976 40.800 0.249 0.000 0.967 66 D HN 0.141 nan 8.370 nan 0.000 0.464 67 D N 0.305 120.748 120.400 0.071 0.000 2.117 67 D HA -0.076 4.579 4.640 0.025 0.000 0.197 67 D C 1.991 178.311 176.300 0.033 0.000 0.987 67 D CA 1.287 55.297 54.000 0.016 0.000 0.829 67 D CB -0.330 40.469 40.800 -0.002 0.000 0.961 67 D HN 0.148 nan 8.370 nan 0.000 0.460 68 A N 0.825 123.679 122.820 0.056 0.000 1.969 68 A HA 0.022 4.357 4.320 0.025 0.000 0.218 68 A C 2.265 179.900 177.584 0.084 0.000 1.169 68 A CA 1.948 54.023 52.037 0.064 0.000 0.635 68 A CB -0.554 18.485 19.000 0.066 0.000 0.810 68 A HN 0.228 nan 8.150 nan 0.000 0.445 69 A N -0.076 122.810 122.820 0.111 0.000 1.873 69 A HA -0.129 4.206 4.320 0.025 0.000 0.215 69 A C 2.239 179.924 177.584 0.169 0.000 1.186 69 A CA 1.414 53.528 52.037 0.129 0.000 0.616 69 A CB -0.470 18.589 19.000 0.099 0.000 0.823 69 A HN 0.512 nan 8.150 nan 0.000 0.442 70 R N -0.556 120.041 120.500 0.163 0.000 2.096 70 R HA -0.163 4.192 4.340 0.025 0.000 0.235 70 R C 2.292 178.541 176.300 -0.085 0.000 1.127 70 R CA 1.425 57.498 56.100 -0.046 0.000 0.968 70 R CB -0.325 29.784 30.300 -0.318 0.000 0.861 70 R HN 0.815 nan 8.270 nan 0.000 0.440 71 E N 0.733 120.915 120.200 -0.029 0.000 2.070 71 E HA -0.244 4.121 4.350 0.025 0.000 0.197 71 E C 1.879 178.499 176.600 0.033 0.000 1.004 71 E CA 1.501 57.896 56.400 -0.009 0.000 0.805 71 E CB -0.051 29.661 29.700 0.020 0.000 0.744 71 E HN 0.368 nan 8.360 nan 0.000 0.451 72 A N 1.090 123.956 122.820 0.077 0.000 1.873 72 A HA -0.122 4.213 4.320 0.025 0.000 0.215 72 A C 2.278 179.940 177.584 0.130 0.000 1.186 72 A CA 1.279 53.383 52.037 0.112 0.000 0.616 72 A CB -0.686 18.398 19.000 0.140 0.000 0.823 72 A HN 0.319 nan 8.150 nan 0.000 0.442 73 L N -0.989 120.321 121.223 0.145 0.000 2.083 73 L HA -0.233 4.122 4.340 0.025 0.000 0.209 73 L C 2.765 179.745 176.870 0.182 0.000 1.083 73 L CA 1.540 56.506 54.840 0.209 0.000 0.752 73 L CB -0.591 41.655 42.059 0.312 0.000 0.899 73 L HN 0.475 nan 8.230 nan 0.000 0.433 74 Q N -0.550 119.288 119.800 0.063 0.000 2.311 74 Q HA -0.190 4.165 4.340 0.025 0.000 0.203 74 Q C 1.977 178.010 176.000 0.055 0.000 0.954 74 Q CA 0.728 56.550 55.803 0.031 0.000 0.885 74 Q CB 0.095 28.752 28.738 -0.135 0.000 0.963 74 Q HN 0.305 nan 8.270 nan 0.000 0.471 75 E N 0.625 120.858 120.200 0.054 0.000 2.106 75 E HA -0.062 4.303 4.350 0.025 0.000 0.192 75 E C -0.087 176.547 176.600 0.056 0.000 0.984 75 E CA 0.894 57.320 56.400 0.044 0.000 0.806 75 E CB 0.249 29.971 29.700 0.037 0.000 0.750 75 E HN -0.033 nan 8.360 nan 0.000 0.458 76 S N 1.919 117.684 115.700 0.109 0.000 2.112 76 S HA 0.361 4.846 4.470 0.025 0.000 0.151 76 S C -2.685 172.040 174.600 0.209 0.000 1.723 76 S CA -1.223 57.052 58.200 0.124 0.000 1.263 76 S CB 1.408 64.711 63.200 0.172 0.000 1.194 76 S HN 0.102 nan 8.310 nan 0.000 0.419 77 P HA 0.117 nan 4.420 nan 0.000 0.265 77 P C 0.054 177.496 177.300 0.237 0.000 1.193 77 P CA 0.391 63.628 63.100 0.229 0.000 0.765 77 P CB 0.138 31.956 31.700 0.197 0.000 0.823 78 Q N -0.073 119.875 119.800 0.247 0.000 2.481 78 Q HA -0.257 4.098 4.340 0.025 0.000 0.272 78 Q C 0.037 176.189 176.000 0.253 0.000 1.157 78 Q CA 0.418 56.344 55.803 0.204 0.000 0.935 78 Q CB -1.789 27.037 28.738 0.145 0.000 1.338 78 Q HN 0.532 nan 8.270 nan 0.000 0.494 79 F N -0.635 119.379 119.950 0.107 0.000 2.711 79 F HA 0.311 4.853 4.527 0.025 0.000 0.296 79 F C 0.146 176.004 175.800 0.096 0.000 1.096 79 F CA 0.044 58.100 58.000 0.092 0.000 1.280 79 F CB 0.856 39.913 39.000 0.094 0.000 1.060 79 F HN -0.042 nan 8.300 nan 0.000 0.608 80 L N 1.420 122.713 121.223 0.116 0.000 2.334 80 L HA 0.446 4.801 4.340 0.025 0.000 0.273 80 L C -0.423 176.476 176.870 0.049 0.000 1.013 80 L CA -0.878 53.985 54.840 0.039 0.000 0.816 80 L CB 1.786 43.942 42.059 0.161 0.000 1.278 80 L HN -0.063 nan 8.230 nan 0.000 0.431 81 Q N 0.922 120.730 119.800 0.013 0.000 2.260 81 Q HA 0.582 4.937 4.340 0.025 0.000 0.238 81 Q C -1.001 175.005 176.000 0.010 0.000 0.948 81 Q CA -0.582 55.232 55.803 0.019 0.000 0.895 81 Q CB 2.740 31.483 28.738 0.008 0.000 1.218 81 Q HN 0.380 nan 8.270 nan 0.000 0.470 82 V N 0.195 120.076 119.914 -0.055 0.000 2.709 82 V HA 0.859 4.994 4.120 0.025 0.000 0.308 82 V C -0.754 175.191 176.094 -0.248 0.000 1.062 82 V CA -0.188 62.002 62.300 -0.184 0.000 0.901 82 V CB 1.825 33.437 31.823 -0.351 0.000 1.003 82 V HN 0.852 nan 8.190 nan 0.000 0.425 83 G N 2.872 111.527 108.800 -0.242 0.000 2.680 83 G HA2 0.768 4.743 3.960 0.025 0.000 0.290 83 G HA3 0.768 4.743 3.960 0.025 0.000 0.290 83 G C -0.134 174.633 174.900 -0.222 0.000 1.355 83 G CA -0.472 44.497 45.100 -0.219 0.000 0.903 83 G HN 1.917 nan 8.290 nan 0.000 0.474 84 G N -1.629 107.075 108.800 -0.158 0.000 3.445 84 G HA2 0.483 4.458 3.960 0.025 0.000 0.686 84 G HA3 0.483 4.458 3.960 0.025 0.000 0.686 84 G C 0.941 175.785 174.900 -0.093 0.000 1.113 84 G CA 0.725 45.761 45.100 -0.106 0.000 0.974 84 G HN 2.597 nan 8.290 nan 0.000 0.492 85 G N 0.498 109.283 108.800 -0.026 0.000 2.198 85 G HA2 -0.114 3.861 3.960 0.025 0.000 0.260 85 G HA3 -0.114 3.861 3.960 0.025 0.000 0.260 85 G C 0.449 175.343 174.900 -0.010 0.000 1.025 85 G CA 0.473 45.578 45.100 0.009 0.000 0.769 85 G HN 1.543 nan 8.290 nan 0.000 0.507 86 I N 1.224 121.764 120.570 -0.049 0.000 2.371 86 I HA 0.364 4.549 4.170 0.025 0.000 0.290 86 I C 0.547 176.560 176.117 -0.173 0.000 1.028 86 I CA -0.377 60.878 61.300 -0.075 0.000 1.345 86 I CB 0.512 38.460 38.000 -0.087 0.000 1.407 86 I HN 0.585 nan 8.210 nan 0.000 0.501 87 N N 3.572 122.051 118.700 -0.369 0.000 3.316 87 N HA 0.243 4.999 4.740 0.025 0.000 0.300 87 N C 0.180 175.192 175.510 -0.829 0.000 1.567 87 N CA -0.681 51.749 53.050 -1.033 0.000 0.821 87 N CB 0.396 37.990 38.487 -1.489 0.000 1.748 87 N HN 0.399 nan 8.380 nan 0.000 0.603 88 D N -1.620 118.076 120.400 -1.173 0.000 2.310 88 D HA -0.154 4.501 4.640 0.025 0.000 0.212 88 D C 1.237 177.373 176.300 -0.275 0.000 0.965 88 D CA 1.849 55.552 54.000 -0.495 0.000 0.879 88 D CB -0.829 39.820 40.800 -0.252 0.000 0.921 88 D HN 0.715 nan 8.370 nan 0.000 0.510 89 T N -1.631 112.747 114.554 -0.293 0.000 3.054 89 T HA -0.068 4.297 4.350 0.025 0.000 0.259 89 T C 1.239 175.870 174.700 -0.115 0.000 1.092 89 T CA 0.926 62.931 62.100 -0.158 0.000 1.121 89 T CB -0.320 68.471 68.868 -0.128 0.000 0.912 89 T HN 0.269 nan 8.240 nan 0.000 0.489 90 N N 0.268 118.907 118.700 -0.101 0.000 2.159 90 N HA 0.094 4.849 4.740 0.025 0.000 0.217 90 N C 1.809 177.368 175.510 0.082 0.000 1.223 90 N CA 0.372 53.412 53.050 -0.017 0.000 0.896 90 N CB -0.846 37.687 38.487 0.076 0.000 1.064 90 N HN 0.611 nan 8.380 nan 0.000 0.518 91 C N -0.229 119.088 119.300 0.029 0.000 2.429 91 C HA 0.136 4.612 4.460 0.025 0.000 0.277 91 C C 2.272 177.295 174.990 0.055 0.000 1.262 91 C CA 0.154 59.218 59.018 0.077 0.000 1.733 91 C CB -1.519 26.215 27.740 -0.010 0.000 2.010 91 C HN 0.385 nan 8.230 nan 0.000 0.483 92 L N 0.927 122.135 121.223 -0.024 0.000 2.093 92 L HA -0.098 4.257 4.340 0.025 0.000 0.208 92 L C 3.001 179.791 176.870 -0.133 0.000 1.085 92 L CA 2.047 56.847 54.840 -0.067 0.000 0.755 92 L CB -0.755 41.257 42.059 -0.079 0.000 0.904 92 L HN 0.367 nan 8.230 nan 0.000 0.435 93 E N -0.093 120.008 120.200 -0.165 0.000 2.072 93 E HA -0.227 4.138 4.350 0.025 0.000 0.191 93 E C 2.018 178.391 176.600 -0.377 0.000 0.985 93 E CA 1.547 57.757 56.400 -0.316 0.000 0.801 93 E CB -0.279 29.242 29.700 -0.298 0.000 0.750 93 E HN 0.355 nan 8.360 nan 0.000 0.452 94 W N 0.275 121.537 121.300 -0.064 0.000 2.374 94 W HA -0.059 4.617 4.660 0.026 0.000 0.288 94 W C 1.781 178.272 176.519 -0.046 0.000 1.218 94 W CA 0.483 57.865 57.345 0.061 0.000 1.245 94 W CB -0.131 29.378 29.460 0.081 0.000 1.126 94 W HN 0.092 nan 8.180 nan 0.000 0.545 95 L N 0.565 121.840 121.223 0.085 0.000 2.549 95 L HA -0.134 4.221 4.340 0.025 0.000 0.229 95 L C 2.077 178.841 176.870 -0.175 0.000 1.158 95 L CA 0.864 55.700 54.840 -0.007 0.000 0.842 95 L CB -0.569 41.481 42.059 -0.016 0.000 0.952 95 L HN 0.017 nan 8.230 nan 0.000 0.452 96 K N -0.401 119.706 120.400 -0.488 0.000 2.097 96 K HA -0.157 4.178 4.320 0.025 0.000 0.206 96 K C 1.497 177.698 176.600 -0.665 0.000 1.049 96 K CA 1.447 57.240 56.287 -0.823 0.000 0.933 96 K CB -0.004 31.532 32.500 -1.606 0.000 0.717 96 K HN 0.433 nan 8.250 nan 0.000 0.442 97 W N -0.754 120.614 121.300 0.114 0.000 2.835 97 W HA 0.375 5.050 4.660 0.025 0.000 0.278 97 W C 0.394 177.004 176.519 0.153 0.000 1.075 97 W CA -0.578 56.846 57.345 0.131 0.000 1.439 97 W CB 0.018 29.566 29.460 0.145 0.000 0.927 97 W HN -0.157 nan 8.180 nan 0.000 0.604 98 A N 1.339 124.366 122.820 0.344 0.000 2.304 98 A HA 0.420 4.755 4.320 0.025 0.000 0.301 98 A C 1.394 179.062 177.584 0.140 0.000 1.132 98 A CA 0.377 52.559 52.037 0.240 0.000 0.819 98 A CB 0.917 20.052 19.000 0.224 0.000 1.094 98 A HN 0.092 nan 8.150 nan 0.000 0.492 99 S N 1.653 117.416 115.700 0.105 0.000 2.368 99 S HA -0.022 4.464 4.470 0.025 0.000 0.225 99 S C 0.681 175.302 174.600 0.035 0.000 1.030 99 S CA 1.217 59.452 58.200 0.060 0.000 0.999 99 S CB -0.262 62.951 63.200 0.021 0.000 0.844 99 S HN 0.698 nan 8.310 nan 0.000 0.459 100 K N 0.478 120.895 120.400 0.028 0.000 2.512 100 K HA 0.604 4.939 4.320 0.025 0.000 0.263 100 K C -1.353 175.253 176.600 0.010 0.000 0.966 100 K CA -0.870 55.425 56.287 0.012 0.000 0.851 100 K CB 2.630 35.124 32.500 -0.010 0.000 1.395 100 K HN 0.148 nan 8.250 nan 0.000 0.440 101 V N -0.991 118.924 119.914 0.001 0.000 2.612 101 V HA 0.623 4.758 4.120 0.025 0.000 0.301 101 V C -0.293 175.773 176.094 -0.046 0.000 1.046 101 V CA -0.821 61.462 62.300 -0.029 0.000 0.946 101 V CB 1.053 32.875 31.823 -0.002 0.000 1.003 101 V HN 0.627 nan 8.190 nan 0.000 0.459 102 I N 4.242 124.766 120.570 -0.077 0.000 2.354 102 I HA 0.391 4.577 4.170 0.025 0.000 0.286 102 I C -0.092 175.997 176.117 -0.047 0.000 1.007 102 I CA -0.686 60.572 61.300 -0.070 0.000 1.167 102 I CB 1.677 39.616 38.000 -0.102 0.000 1.320 102 I HN 0.572 nan 8.210 nan 0.000 0.458 103 V N 6.991 126.908 119.914 0.004 0.000 2.583 103 V HA 0.381 4.516 4.120 0.025 0.000 0.287 103 V C 0.752 176.897 176.094 0.086 0.000 1.051 103 V CA 0.552 62.895 62.300 0.070 0.000 1.010 103 V CB 1.552 33.459 31.823 0.140 0.000 0.988 103 V HN 1.004 nan 8.190 nan 0.000 0.478 104 T N 1.863 116.488 114.554 0.118 0.000 2.638 104 T HA 0.112 4.477 4.350 0.025 0.000 0.169 104 T C 1.620 176.457 174.700 0.229 0.000 0.790 104 T CA 0.600 62.772 62.100 0.119 0.000 1.151 104 T CB -0.287 68.599 68.868 0.029 0.000 2.581 104 T HN 0.798 nan 8.240 nan 0.000 0.391 105 S N -0.282 115.534 115.700 0.193 0.000 2.481 105 S HA -0.057 4.428 4.470 0.025 0.000 0.231 105 S C 1.651 176.443 174.600 0.319 0.000 0.996 105 S CA 0.513 58.862 58.200 0.248 0.000 0.942 105 S CB -1.081 62.195 63.200 0.127 0.000 0.768 105 S HN 0.633 nan 8.310 nan 0.000 0.520 106 W N 2.450 123.808 121.300 0.097 0.000 2.421 106 W HA 0.165 4.840 4.660 0.025 0.000 0.270 106 W C 1.336 177.847 176.519 -0.015 0.000 1.233 106 W CA 0.470 57.839 57.345 0.041 0.000 1.226 106 W CB -0.298 29.167 29.460 0.009 0.000 1.121 106 W HN 0.260 nan 8.180 nan 0.000 0.579 107 L N -0.263 120.915 121.223 -0.075 0.000 2.622 107 L HA 0.019 4.375 4.340 0.025 0.000 0.233 107 L C -0.256 176.147 176.870 -0.778 0.000 1.156 107 L CA 0.371 54.907 54.840 -0.506 0.000 0.866 107 L CB -0.848 40.992 42.059 -0.364 0.000 0.980 107 L HN -0.210 nan 8.230 nan 0.000 0.448 108 F N -1.085 118.771 119.950 -0.157 0.000 2.551 108 F HA 0.284 4.825 4.527 0.024 0.000 0.316 108 F C 0.883 176.614 175.800 -0.115 0.000 1.089 108 F CA -1.174 56.772 58.000 -0.090 0.000 0.915 108 F CB 1.430 40.426 39.000 -0.006 0.000 1.186 108 F HN -0.221 nan 8.300 nan 0.000 0.456 109 T N -1.637 112.968 114.554 0.085 0.000 2.802 109 T HA 0.115 4.480 4.350 0.025 0.000 0.305 109 T C 1.107 175.857 174.700 0.083 0.000 1.053 109 T CA -0.626 61.508 62.100 0.057 0.000 1.058 109 T CB 1.004 69.924 68.868 0.087 0.000 0.988 109 T HN 0.644 nan 8.240 nan 0.000 0.539 110 K N 0.496 120.931 120.400 0.058 0.000 2.281 110 K HA -0.120 4.215 4.320 0.025 0.000 0.203 110 K C 1.780 178.389 176.600 0.015 0.000 1.046 110 K CA 1.479 57.791 56.287 0.042 0.000 0.938 110 K CB -0.362 32.162 32.500 0.040 0.000 0.737 110 K HN 0.771 nan 8.250 nan 0.000 0.458 111 E N -1.517 118.695 120.200 0.020 0.000 2.435 111 E HA 0.153 4.518 4.350 0.025 0.000 0.195 111 E C 0.895 177.378 176.600 -0.196 0.000 1.029 111 E CA 0.709 57.084 56.400 -0.043 0.000 0.865 111 E CB 0.338 30.067 29.700 0.049 0.000 0.833 111 E HN 0.377 nan 8.360 nan 0.000 0.510 112 G N 0.790 109.519 108.800 -0.118 0.000 2.134 112 G HA2 -0.214 3.761 3.960 0.025 0.000 0.209 112 G HA3 -0.214 3.761 3.960 0.025 0.000 0.209 112 G C -0.487 174.399 174.900 -0.024 0.000 0.993 112 G CA -0.466 44.566 45.100 -0.114 0.000 0.669 112 G HN 0.308 nan 8.290 nan 0.000 0.519 113 H N -0.435 118.758 119.070 0.205 0.000 2.604 113 H HA 0.389 4.960 4.556 0.025 0.000 0.306 113 H C 0.314 175.752 175.328 0.182 0.000 1.075 113 H CA -0.820 55.337 56.048 0.182 0.000 1.357 113 H CB 0.852 30.649 29.762 0.058 0.000 1.426 113 H HN 0.184 nan 8.280 nan 0.000 0.470 114 F N 3.689 123.722 119.950 0.138 0.000 2.578 114 F HA 0.005 4.548 4.527 0.026 0.000 0.376 114 F C 0.173 175.802 175.800 -0.285 0.000 1.085 114 F CA -0.056 57.755 58.000 -0.315 0.000 1.260 114 F CB 0.646 39.504 39.000 -0.235 0.000 1.095 114 F HN 0.369 nan 8.300 nan 0.000 0.573 115 Q N 7.829 126.903 119.800 -1.209 0.000 2.571 115 Q HA 0.130 4.485 4.340 0.025 0.000 0.243 115 Q C 0.864 176.117 176.000 -1.244 0.000 1.055 115 Q CA -0.441 54.788 55.803 -0.957 0.000 0.815 115 Q CB 1.270 29.584 28.738 -0.706 0.000 1.151 115 Q HN 0.890 nan 8.270 nan 0.000 0.519 116 L N 2.785 123.346 121.223 -1.103 0.000 2.079 116 L HA -0.206 4.149 4.340 0.025 0.000 0.210 116 L C 1.706 178.237 176.870 -0.566 0.000 1.081 116 L CA 2.070 56.456 54.840 -0.756 0.000 0.752 116 L CB -0.033 41.855 42.059 -0.285 0.000 0.896 116 L HN 0.377 nan 8.230 nan 0.000 0.433 117 K N -0.989 119.132 120.400 -0.466 0.000 2.147 117 K HA -0.150 4.185 4.320 0.025 0.000 0.205 117 K C 2.163 178.547 176.600 -0.361 0.000 1.049 117 K CA 1.316 57.392 56.287 -0.352 0.000 0.936 117 K CB -0.120 32.222 32.500 -0.263 0.000 0.722 117 K HN 0.387 nan 8.250 nan 0.000 0.446 118 R N 0.390 120.583 120.500 -0.511 0.000 2.073 118 R HA -0.088 4.267 4.340 0.025 0.000 0.229 118 R C 2.307 178.429 176.300 -0.296 0.000 1.120 118 R CA 0.799 56.557 56.100 -0.570 0.000 0.967 118 R CB -0.362 29.232 30.300 -1.176 0.000 0.862 118 R HN 0.090 nan 8.270 nan 0.000 0.436 119 L N 1.879 122.880 121.223 -0.370 0.000 2.017 119 L HA -0.167 4.188 4.340 0.025 0.000 0.208 119 L C 1.715 178.447 176.870 -0.230 0.000 1.073 119 L CA 1.843 56.555 54.840 -0.214 0.000 0.745 119 L CB -0.401 41.533 42.059 -0.208 0.000 0.894 119 L HN 0.116 nan 8.230 nan 0.000 0.432 120 E N -0.855 119.097 120.200 -0.412 0.000 2.085 120 E HA -0.303 4.062 4.350 0.025 0.000 0.194 120 E C 2.275 178.803 176.600 -0.119 0.000 0.994 120 E CA 1.292 57.462 56.400 -0.382 0.000 0.801 120 E CB -0.180 29.267 29.700 -0.421 0.000 0.743 120 E HN 0.313 nan 8.360 nan 0.000 0.453 121 R N 1.156 121.614 120.500 -0.070 0.000 2.081 121 R HA -0.112 4.244 4.340 0.025 0.000 0.235 121 R C 2.100 178.440 176.300 0.066 0.000 1.131 121 R CA 1.204 57.321 56.100 0.030 0.000 0.960 121 R CB -0.527 29.835 30.300 0.104 0.000 0.856 121 R HN 0.158 nan 8.270 nan 0.000 0.436 122 L N -0.455 120.831 121.223 0.106 0.000 2.046 122 L HA -0.183 4.172 4.340 0.025 0.000 0.208 122 L C 2.170 179.070 176.870 0.050 0.000 1.077 122 L CA 1.995 56.889 54.840 0.089 0.000 0.747 122 L CB -0.619 41.518 42.059 0.131 0.000 0.896 122 L HN 0.314 nan 8.230 nan 0.000 0.432 123 T N -0.987 113.598 114.554 0.051 0.000 2.746 123 T HA -0.200 4.165 4.350 0.025 0.000 0.267 123 T C 1.707 176.442 174.700 0.057 0.000 1.039 123 T CA 1.345 63.488 62.100 0.073 0.000 1.142 123 T CB -0.175 68.789 68.868 0.161 0.000 0.866 123 T HN 0.364 nan 8.240 nan 0.000 0.444 124 E N 0.639 120.868 120.200 0.048 0.000 2.118 124 E HA -0.064 4.301 4.350 0.025 0.000 0.195 124 E C 2.106 178.718 176.600 0.021 0.000 0.992 124 E CA 0.898 57.319 56.400 0.035 0.000 0.804 124 E CB -0.244 29.471 29.700 0.025 0.000 0.741 124 E HN 0.416 nan 8.360 nan 0.000 0.458 125 L N -0.513 120.720 121.223 0.017 0.000 2.095 125 L HA -0.111 4.244 4.340 0.025 0.000 0.204 125 L C 2.168 179.037 176.870 -0.001 0.000 1.080 125 L CA 0.681 55.522 54.840 0.003 0.000 0.759 125 L CB 0.034 42.089 42.059 -0.006 0.000 0.914 125 L HN 0.284 nan 8.230 nan 0.000 0.439 126 C N -0.828 118.476 119.300 0.007 0.000 2.700 126 C HA 0.512 4.987 4.460 0.025 0.000 0.297 126 C C 1.159 176.152 174.990 0.006 0.000 1.293 126 C CA 0.008 59.028 59.018 0.003 0.000 1.756 126 C CB -0.408 27.336 27.740 0.008 0.000 2.210 126 C HN 0.670 nan 8.230 nan 0.000 0.553 127 G N 1.671 110.479 108.800 0.014 0.000 2.719 127 G HA2 -0.138 3.837 3.960 0.025 0.000 0.686 127 G HA3 -0.138 3.837 3.960 0.025 0.000 0.686 127 G C 0.350 175.257 174.900 0.013 0.000 1.201 127 G CA 0.046 45.154 45.100 0.013 0.000 0.768 127 G HN 0.530 nan 8.290 nan 0.000 0.629 128 K N -0.145 120.261 120.400 0.011 0.000 2.283 128 K HA -0.100 4.235 4.320 0.025 0.000 0.202 128 K C 1.515 178.105 176.600 -0.016 0.000 1.048 128 K CA 1.960 58.247 56.287 -0.001 0.000 0.948 128 K CB -0.020 32.474 32.500 -0.011 0.000 0.742 128 K HN 0.565 nan 8.250 nan 0.000 0.458 129 D N 0.819 121.214 120.400 -0.009 0.000 2.349 129 D HA -0.094 4.561 4.640 0.025 0.000 0.224 129 D C 0.991 177.287 176.300 -0.007 0.000 1.029 129 D CA 0.261 54.256 54.000 -0.008 0.000 0.879 129 D CB 0.074 40.874 40.800 -0.001 0.000 0.906 129 D HN 0.303 nan 8.370 nan 0.000 0.528 130 R N 0.192 120.688 120.500 -0.007 0.000 2.565 130 R HA 0.324 4.679 4.340 0.025 0.000 0.347 130 R C 0.242 176.538 176.300 -0.007 0.000 1.010 130 R CA -0.237 55.861 56.100 -0.003 0.000 1.126 130 R CB 0.772 31.074 30.300 0.003 0.000 1.331 130 R HN 0.297 nan 8.270 nan 0.000 0.552 131 I N -2.540 118.018 120.570 -0.019 0.000 2.603 131 I HA 0.619 4.804 4.170 0.025 0.000 0.300 131 I C -0.546 175.532 176.117 -0.065 0.000 1.017 131 I CA -1.237 60.046 61.300 -0.029 0.000 1.098 131 I CB 2.201 40.193 38.000 -0.014 0.000 1.279 131 I HN -0.381 nan 8.210 nan 0.000 0.437 132 V N 5.374 125.247 119.914 -0.069 0.000 2.604 132 V HA 0.409 4.545 4.120 0.025 0.000 0.305 132 V C -0.154 175.881 176.094 -0.098 0.000 1.043 132 V CA -0.741 61.498 62.300 -0.102 0.000 0.888 132 V CB 1.962 33.744 31.823 -0.069 0.000 0.995 132 V HN 0.599 nan 8.190 nan 0.000 0.429 133 V N 3.520 123.331 119.914 -0.172 0.000 2.364 133 V HA 0.331 4.466 4.120 0.025 0.000 0.272 133 V C -0.213 175.920 176.094 0.065 0.000 1.036 133 V CA -0.318 61.945 62.300 -0.062 0.000 0.880 133 V CB 1.459 33.205 31.823 -0.129 0.000 0.991 133 V HN 0.891 nan 8.190 nan 0.000 0.460 134 D N 5.782 126.223 120.400 0.070 0.000 2.359 134 D HA 0.389 5.044 4.640 0.025 0.000 0.230 134 D C -0.707 175.659 176.300 0.109 0.000 1.118 134 D CA -0.179 53.858 54.000 0.061 0.000 0.844 134 D CB 1.149 41.929 40.800 -0.034 0.000 1.059 134 D HN 0.395 nan 8.370 nan 0.000 0.493 135 L N 2.946 124.251 121.223 0.136 0.000 2.316 135 L HA 0.320 4.675 4.340 0.025 0.000 0.280 135 L C 0.210 177.116 176.870 0.060 0.000 1.006 135 L CA -0.736 54.168 54.840 0.107 0.000 0.836 135 L CB 1.729 43.855 42.059 0.113 0.000 1.221 135 L HN 0.179 nan 8.230 nan 0.000 0.418 136 S N 2.339 118.008 115.700 -0.051 0.000 2.489 136 S HA 0.448 4.933 4.470 0.025 0.000 0.277 136 S C -0.128 174.411 174.600 -0.102 0.000 1.230 136 S CA -0.711 57.379 58.200 -0.184 0.000 1.053 136 S CB 0.722 63.572 63.200 -0.584 0.000 0.955 136 S HN 0.753 nan 8.310 nan 0.000 0.488 137 C N 3.537 122.904 119.300 0.110 0.000 2.707 137 C HA 0.805 5.280 4.460 0.025 0.000 0.313 137 C C -0.688 174.556 174.990 0.423 0.000 1.209 137 C CA -1.233 57.931 59.018 0.243 0.000 1.635 137 C CB 0.969 28.873 27.740 0.273 0.000 2.206 137 C HN 0.879 nan 8.230 nan 0.000 0.485 138 R N 1.192 121.905 120.500 0.354 0.000 2.534 138 R HA 0.477 4.832 4.340 0.025 0.000 0.301 138 R C -0.883 175.541 176.300 0.207 0.000 0.961 138 R CA -0.582 55.688 56.100 0.284 0.000 0.871 138 R CB 1.968 32.394 30.300 0.210 0.000 1.170 138 R HN 0.776 nan 8.270 nan 0.000 0.446 139 K N 1.876 122.347 120.400 0.118 0.000 2.338 139 K HA 0.030 4.365 4.320 0.025 0.000 0.290 139 K C 0.818 177.315 176.600 -0.172 0.000 1.069 139 K CA 0.057 56.212 56.287 -0.220 0.000 0.941 139 K CB 0.767 33.084 32.500 -0.304 0.000 1.023 139 K HN 0.704 nan 8.250 nan 0.000 0.477 140 T N 1.193 115.634 114.554 -0.187 0.000 2.925 140 T HA 0.024 4.389 4.350 0.025 0.000 0.245 140 T C 0.570 175.185 174.700 -0.142 0.000 1.025 140 T CA 0.372 62.402 62.100 -0.116 0.000 1.149 140 T CB 0.150 68.976 68.868 -0.070 0.000 0.866 140 T HN 0.564 nan 8.240 nan 0.000 0.437 141 Q N 0.378 120.060 119.800 -0.196 0.000 2.528 141 Q HA 0.408 4.763 4.340 0.025 0.000 0.289 141 Q C -1.555 174.286 176.000 -0.266 0.000 1.091 141 Q CA -1.147 54.550 55.803 -0.177 0.000 0.797 141 Q CB 1.542 30.210 28.738 -0.117 0.000 1.466 141 Q HN 0.150 nan 8.270 nan 0.000 0.436 142 D N 0.673 120.956 120.400 -0.196 0.000 2.586 142 D HA 0.080 4.735 4.640 0.025 0.000 0.234 142 D C 0.882 177.036 176.300 -0.244 0.000 1.132 142 D CA 1.978 55.855 54.000 -0.204 0.000 0.860 142 D CB 0.446 41.184 40.800 -0.103 0.000 1.159 142 D HN 0.804 nan 8.370 nan 0.000 0.490 143 G N 3.003 111.574 108.800 -0.382 0.000 2.168 143 G HA2 -0.300 3.675 3.960 0.025 0.000 0.257 143 G HA3 -0.300 3.675 3.960 0.025 0.000 0.257 143 G C 0.259 174.991 174.900 -0.279 0.000 0.997 143 G CA 0.001 44.943 45.100 -0.264 0.000 0.708 143 G HN 0.506 nan 8.290 nan 0.000 0.520 144 R N -0.704 119.421 120.500 -0.624 0.000 2.532 144 R HA 0.444 4.799 4.340 0.025 0.000 0.297 144 R C -1.014 175.040 176.300 -0.410 0.000 0.984 144 R CA -0.583 55.360 56.100 -0.261 0.000 0.884 144 R CB 1.362 31.579 30.300 -0.138 0.000 1.182 144 R HN 0.291 nan 8.270 nan 0.000 0.442 145 W N 4.864 126.247 121.300 0.140 0.000 2.683 145 W HA 0.445 5.119 4.660 0.025 0.000 0.329 145 W C -0.493 176.071 176.519 0.074 0.000 1.037 145 W CA -0.752 56.672 57.345 0.133 0.000 1.232 145 W CB 1.801 31.390 29.460 0.215 0.000 1.390 145 W HN 0.218 nan 8.180 nan 0.000 0.465 146 I N 3.237 123.941 120.570 0.224 0.000 2.441 146 I HA 0.243 4.428 4.170 0.025 0.000 0.295 146 I C 0.316 176.488 176.117 0.092 0.000 0.994 146 I CA -1.207 60.161 61.300 0.112 0.000 1.144 146 I CB 1.406 39.436 38.000 0.050 0.000 1.314 146 I HN -0.081 nan 8.210 nan 0.000 0.445 147 V N 5.142 125.068 119.914 0.021 0.000 2.655 147 V HA 0.423 4.558 4.120 0.025 0.000 0.300 147 V C 0.707 176.708 176.094 -0.156 0.000 1.044 147 V CA -0.213 62.053 62.300 -0.056 0.000 1.095 147 V CB 0.955 32.738 31.823 -0.068 0.000 0.952 147 V HN 0.926 nan 8.190 nan 0.000 0.485 148 A N 6.672 129.376 122.820 -0.192 0.000 2.384 148 A HA 1.029 5.364 4.320 0.025 0.000 0.312 148 A C -0.453 176.904 177.584 -0.378 0.000 1.113 148 A CA -0.789 51.115 52.037 -0.222 0.000 0.779 148 A CB 1.839 20.818 19.000 -0.034 0.000 1.307 148 A HN 0.990 nan 8.150 nan 0.000 0.436 149 M N -0.469 118.933 119.600 -0.329 0.000 2.948 149 M HA 0.621 5.116 4.480 0.025 0.000 0.278 149 M C -0.978 175.207 176.300 -0.191 0.000 1.293 149 M CA -0.787 54.325 55.300 -0.313 0.000 0.777 149 M CB 1.238 33.629 32.600 -0.349 0.000 1.713 149 M HN 0.497 nan 8.290 nan 0.000 0.444 150 N N 1.482 120.101 118.700 -0.134 0.000 2.671 150 N HA -0.160 4.595 4.740 0.025 0.000 0.261 150 N C -1.205 174.285 175.510 -0.033 0.000 1.053 150 N CA 1.471 54.484 53.050 -0.061 0.000 0.732 150 N CB -1.196 37.271 38.487 -0.033 0.000 0.887 150 N HN 0.858 nan 8.380 nan 0.000 0.546 151 K N -1.349 119.013 120.400 -0.063 0.000 3.257 151 K HA -0.278 4.057 4.320 0.025 0.000 0.270 151 K C -0.029 176.684 176.600 0.188 0.000 0.984 151 K CA 1.073 57.380 56.287 0.034 0.000 0.739 151 K CB -1.700 30.863 32.500 0.105 0.000 1.351 151 K HN 0.712 nan 8.250 nan 0.000 0.463 152 W N -3.015 118.269 121.300 -0.028 0.000 1.640 152 W HA -0.380 4.295 4.660 0.024 0.000 0.237 152 W C 1.179 177.669 176.519 -0.049 0.000 0.966 152 W CA 1.486 58.804 57.345 -0.045 0.000 0.418 152 W CB -1.636 27.797 29.460 -0.045 0.000 1.968 152 W HN 0.474 nan 8.180 nan 0.000 1.384 153 Q N -0.375 119.510 119.800 0.142 0.000 2.515 153 Q HA 0.042 4.397 4.340 0.025 0.000 0.212 153 Q C 0.303 176.318 176.000 0.025 0.000 0.970 153 Q CA 1.145 56.996 55.803 0.079 0.000 0.941 153 Q CB 0.049 28.824 28.738 0.061 0.000 0.998 153 Q HN 0.116 nan 8.270 nan 0.000 0.518 154 T N 0.841 115.389 114.554 -0.010 0.000 2.890 154 T HA 0.394 4.759 4.350 0.025 0.000 0.295 154 T C -0.526 174.122 174.700 -0.086 0.000 0.993 154 T CA -0.528 61.540 62.100 -0.054 0.000 0.979 154 T CB 1.085 69.904 68.868 -0.081 0.000 0.967 154 T HN 0.059 nan 8.240 nan 0.000 0.441 155 L N 4.043 125.227 121.223 -0.065 0.000 2.319 155 L HA 0.390 4.745 4.340 0.025 0.000 0.280 155 L C 1.511 178.310 176.870 -0.118 0.000 1.099 155 L CA -0.531 54.264 54.840 -0.076 0.000 0.828 155 L CB 0.791 42.830 42.059 -0.033 0.000 1.150 155 L HN 0.732 nan 8.230 nan 0.000 0.442 156 T N -2.100 112.359 114.554 -0.159 0.000 2.810 156 T HA 0.140 4.505 4.350 0.025 0.000 0.277 156 T C 0.586 175.271 174.700 -0.025 0.000 0.973 156 T CA -0.583 61.431 62.100 -0.143 0.000 0.949 156 T CB 1.075 69.765 68.868 -0.296 0.000 1.075 156 T HN 0.661 nan 8.240 nan 0.000 0.537 157 D N -0.551 119.892 120.400 0.072 0.000 2.325 157 D HA 0.138 4.793 4.640 0.025 0.000 0.225 157 D C 0.102 176.465 176.300 0.105 0.000 1.096 157 D CA -0.389 53.673 54.000 0.104 0.000 0.844 157 D CB -0.454 40.458 40.800 0.186 0.000 0.925 157 D HN 0.315 nan 8.370 nan 0.000 0.513 158 L N 0.909 122.193 121.223 0.102 0.000 2.287 158 L HA 0.396 4.751 4.340 0.025 0.000 0.287 158 L C -0.413 176.436 176.870 -0.036 0.000 1.022 158 L CA -0.714 54.129 54.840 0.005 0.000 0.814 158 L CB 1.494 43.549 42.059 -0.006 0.000 1.217 158 L HN -0.029 nan 8.230 nan 0.000 0.420 159 E N 4.375 124.532 120.200 -0.071 0.000 2.242 159 E HA 0.353 4.719 4.350 0.025 0.000 0.275 159 E C -1.127 175.394 176.600 -0.132 0.000 1.002 159 E CA -0.738 55.630 56.400 -0.053 0.000 0.841 159 E CB 1.103 30.779 29.700 -0.041 0.000 1.109 159 E HN 0.656 nan 8.360 nan 0.000 0.394 160 L N 4.876 126.066 121.223 -0.055 0.000 2.315 160 L HA 0.260 4.615 4.340 0.025 0.000 0.283 160 L C -0.386 176.185 176.870 -0.499 0.000 1.089 160 L CA -0.111 54.631 54.840 -0.163 0.000 0.833 160 L CB -0.167 41.988 42.059 0.160 0.000 1.170 160 L HN 0.660 nan 8.230 nan 0.000 0.442 161 N N 2.089 120.270 118.700 -0.865 0.000 3.339 161 N HA 0.267 5.022 4.740 0.025 0.000 0.275 161 N C 0.046 174.913 175.510 -1.071 0.000 1.514 161 N CA -0.189 51.986 53.050 -1.458 0.000 0.879 161 N CB 0.781 38.873 38.487 -0.658 0.000 1.557 161 N HN 0.224 nan 8.380 nan 0.000 0.524 162 A N -0.307 121.914 122.820 -0.998 0.000 1.902 162 A HA -0.156 4.179 4.320 0.025 0.000 0.217 162 A C 1.235 178.759 177.584 -0.099 0.000 1.181 162 A CA 2.090 53.938 52.037 -0.316 0.000 0.623 162 A CB -1.028 17.914 19.000 -0.097 0.000 0.818 162 A HN 0.705 nan 8.150 nan 0.000 0.443 163 D N -0.554 119.753 120.400 -0.155 0.000 2.104 163 D HA -0.100 4.555 4.640 0.025 0.000 0.194 163 D C 2.040 178.280 176.300 -0.101 0.000 0.994 163 D CA 1.890 55.838 54.000 -0.087 0.000 0.830 163 D CB -0.725 40.019 40.800 -0.094 0.000 0.959 163 D HN 0.395 nan 8.370 nan 0.000 0.452 164 T N 0.363 114.789 114.554 -0.214 0.000 2.708 164 T HA -0.134 4.231 4.350 0.025 0.000 0.266 164 T C 1.809 176.323 174.700 -0.310 0.000 1.037 164 T CA 0.788 62.703 62.100 -0.307 0.000 1.146 164 T CB -0.433 68.153 68.868 -0.471 0.000 0.865 164 T HN 0.074 nan 8.240 nan 0.000 0.435 165 F N 1.159 120.993 119.950 -0.193 0.000 2.134 165 F HA 0.032 4.577 4.527 0.030 0.000 0.299 165 F C 2.608 178.402 175.800 -0.011 0.000 1.097 165 F CA 0.949 58.857 58.000 -0.153 0.000 1.264 165 F CB -0.343 38.585 39.000 -0.119 0.000 1.001 165 F HN -0.026 nan 8.300 nan 0.000 0.479 166 R N 0.252 120.871 120.500 0.197 0.000 2.081 166 R HA -0.210 4.145 4.340 0.025 0.000 0.235 166 R C 2.205 178.536 176.300 0.053 0.000 1.131 166 R CA 1.789 57.978 56.100 0.148 0.000 0.960 166 R CB -0.206 30.188 30.300 0.157 0.000 0.856 166 R HN 0.182 nan 8.270 nan 0.000 0.436 167 E N 0.278 120.510 120.200 0.054 0.000 2.028 167 E HA -0.120 4.245 4.350 0.025 0.000 0.190 167 E C 1.728 178.416 176.600 0.146 0.000 0.984 167 E CA 1.143 57.591 56.400 0.080 0.000 0.800 167 E CB -0.186 29.562 29.700 0.080 0.000 0.758 167 E HN 0.246 nan 8.360 nan 0.000 0.448 168 L N 1.072 122.400 121.223 0.176 0.000 2.217 168 L HA -0.023 4.332 4.340 0.025 0.000 0.211 168 L C 2.307 179.354 176.870 0.296 0.000 1.107 168 L CA 1.588 56.616 54.840 0.314 0.000 0.783 168 L CB -0.697 41.566 42.059 0.340 0.000 0.919 168 L HN 0.223 nan 8.230 nan 0.000 0.442 169 R N -0.368 120.280 120.500 0.247 0.000 2.285 169 R HA -0.114 4.241 4.340 0.025 0.000 0.213 169 R C 1.742 177.971 176.300 -0.118 0.000 1.068 169 R CA 0.970 57.125 56.100 0.091 0.000 1.004 169 R CB -0.519 29.730 30.300 -0.085 0.000 0.873 169 R HN 0.198 nan 8.270 nan 0.000 0.467 170 K N -0.296 119.972 120.400 -0.220 0.000 2.362 170 K HA -0.104 4.231 4.320 0.025 0.000 0.200 170 K C 0.422 176.610 176.600 -0.686 0.000 1.046 170 K CA 1.177 57.151 56.287 -0.522 0.000 0.952 170 K CB 0.050 32.076 32.500 -0.790 0.000 0.753 170 K HN 0.342 nan 8.250 nan 0.000 0.466 171 Y N -1.037 119.248 120.300 -0.025 0.000 2.453 171 Y HA 0.179 4.745 4.550 0.026 0.000 0.247 171 Y C 0.536 176.389 175.900 -0.079 0.000 1.124 171 Y CA -0.221 57.857 58.100 -0.037 0.000 1.243 171 Y CB 1.332 39.782 38.460 -0.017 0.000 1.213 171 Y HN -0.207 nan 8.280 nan 0.000 0.523 172 T N -0.523 114.009 114.554 -0.037 0.000 2.894 172 T HA 0.300 4.665 4.350 0.025 0.000 0.309 172 T C -0.100 174.511 174.700 -0.148 0.000 1.208 172 T CA -0.582 61.433 62.100 -0.141 0.000 1.016 172 T CB 0.913 69.582 68.868 -0.332 0.000 1.192 172 T HN -0.044 nan 8.240 nan 0.000 0.491 173 N N 2.158 120.793 118.700 -0.108 0.000 2.270 173 N HA 0.219 4.974 4.740 0.025 0.000 0.198 173 N C -0.264 175.227 175.510 -0.032 0.000 1.117 173 N CA 0.131 53.151 53.050 -0.050 0.000 0.845 173 N CB 0.575 39.050 38.487 -0.020 0.000 0.980 173 N HN 0.734 nan 8.380 nan 0.000 0.486 174 E N -0.303 119.814 120.200 -0.138 0.000 2.347 174 E HA 0.290 4.655 4.350 0.025 0.000 0.285 174 E C -1.597 174.874 176.600 -0.216 0.000 0.925 174 E CA -0.418 55.946 56.400 -0.061 0.000 0.779 174 E CB 1.092 30.778 29.700 -0.023 0.000 1.233 174 E HN -0.186 nan 8.360 nan 0.000 0.414 175 F N 3.073 123.095 119.950 0.120 0.000 2.508 175 F HA 0.479 5.021 4.527 0.026 0.000 0.325 175 F C -0.337 175.525 175.800 0.104 0.000 1.090 175 F CA -0.843 57.241 58.000 0.141 0.000 0.945 175 F CB 1.643 40.812 39.000 0.282 0.000 1.156 175 F HN 0.315 nan 8.300 nan 0.000 0.463 176 L N 5.197 126.560 121.223 0.233 0.000 2.294 176 L HA 0.539 4.894 4.340 0.025 0.000 0.283 176 L C -1.341 175.621 176.870 0.153 0.000 1.015 176 L CA -0.598 54.306 54.840 0.106 0.000 0.831 176 L CB 0.478 42.486 42.059 -0.084 0.000 1.217 176 L HN 0.442 nan 8.230 nan 0.000 0.420 177 I N 4.959 125.640 120.570 0.184 0.000 2.312 177 I HA 0.247 4.432 4.170 0.025 0.000 0.290 177 I C -0.126 176.038 176.117 0.078 0.000 1.008 177 I CA -0.227 61.193 61.300 0.199 0.000 1.226 177 I CB 1.039 39.225 38.000 0.311 0.000 1.371 177 I HN 0.614 nan 8.210 nan 0.000 0.468 178 H N 6.204 125.250 119.070 -0.040 0.000 2.595 178 H HA 0.691 5.262 4.556 0.025 0.000 0.313 178 H C -0.986 174.395 175.328 0.090 0.000 1.023 178 H CA -0.482 55.520 56.048 -0.077 0.000 1.218 178 H CB 1.504 31.214 29.762 -0.086 0.000 1.403 178 H HN 0.781 nan 8.280 nan 0.000 0.477 188 G N -1.190 107.619 108.800 0.015 0.000 3.211 188 G HA2 0.789 4.765 3.960 0.025 0.000 0.262 188 G HA3 0.789 4.765 3.960 0.025 0.000 0.262 188 G C 0.264 175.185 174.900 0.034 0.000 1.352 188 G CA -0.344 44.769 45.100 0.021 0.000 1.004 188 G HN 1.409 nan 8.290 nan 0.000 0.559 189 I N -2.073 118.521 120.570 0.040 0.000 2.945 189 I HA 0.368 4.553 4.170 0.025 0.000 0.292 189 I C -0.564 175.599 176.117 0.076 0.000 1.093 189 I CA -0.529 60.824 61.300 0.087 0.000 1.336 189 I CB 1.063 39.111 38.000 0.080 0.000 1.435 189 I HN 0.186 nan 8.210 nan 0.000 0.593 190 D N 3.303 123.782 120.400 0.133 0.000 2.435 190 D HA 0.074 4.729 4.640 0.025 0.000 0.230 190 D C 0.794 177.076 176.300 -0.030 0.000 1.215 190 D CA 0.145 54.214 54.000 0.115 0.000 0.947 190 D CB 0.579 41.529 40.800 0.249 0.000 1.048 190 D HN 0.634 nan 8.370 nan 0.000 0.512 191 E N 1.838 122.023 120.200 -0.026 0.000 2.077 191 E HA -0.187 4.178 4.350 0.025 0.000 0.193 191 E C 1.698 178.240 176.600 -0.096 0.000 0.989 191 E CA 0.526 56.875 56.400 -0.086 0.000 0.800 191 E CB 0.207 29.877 29.700 -0.049 0.000 0.746 191 E HN 0.348 nan 8.360 nan 0.000 0.452 192 L N 1.040 122.268 121.223 0.008 0.000 2.083 192 L HA -0.134 4.221 4.340 0.025 0.000 0.209 192 L C 2.138 178.933 176.870 -0.125 0.000 1.083 192 L CA 1.249 56.118 54.840 0.049 0.000 0.752 192 L CB -0.449 41.759 42.059 0.248 0.000 0.899 192 L HN 0.138 nan 8.230 nan 0.000 0.433 193 L N -1.232 119.870 121.223 -0.202 0.000 2.017 193 L HA -0.146 4.209 4.340 0.025 0.000 0.208 193 L C 2.399 178.881 176.870 -0.647 0.000 1.073 193 L CA 1.846 56.236 54.840 -0.749 0.000 0.745 193 L CB -0.792 40.885 42.059 -0.637 0.000 0.894 193 L HN 0.108 nan 8.230 nan 0.000 0.432 194 V N -0.808 118.775 119.914 -0.551 0.000 2.332 194 V HA -0.296 3.839 4.120 0.025 0.000 0.248 194 V C 2.607 178.489 176.094 -0.353 0.000 1.055 194 V CA 1.920 63.908 62.300 -0.520 0.000 1.038 194 V CB -0.898 30.616 31.823 -0.514 0.000 0.651 194 V HN 0.518 nan 8.190 nan 0.000 0.450 195 S N -0.648 114.878 115.700 -0.291 0.000 2.370 195 S HA -0.193 4.292 4.470 0.025 0.000 0.226 195 S C 2.060 176.473 174.600 -0.312 0.000 1.033 195 S CA 1.256 59.341 58.200 -0.192 0.000 1.011 195 S CB -0.271 62.849 63.200 -0.134 0.000 0.852 195 S HN 0.475 nan 8.310 nan 0.000 0.457 196 K N 1.233 121.269 120.400 -0.607 0.000 2.097 196 K HA 0.070 4.405 4.320 0.025 0.000 0.205 196 K C 2.030 177.859 176.600 -1.284 0.000 1.050 196 K CA 0.741 56.311 56.287 -1.195 0.000 0.938 196 K CB -0.720 30.775 32.500 -1.675 0.000 0.718 196 K HN 0.372 nan 8.250 nan 0.000 0.442 197 L N 0.021 120.766 121.223 -0.796 0.000 2.042 197 L HA -0.202 4.153 4.340 0.025 0.000 0.210 197 L C 2.446 179.089 176.870 -0.378 0.000 1.076 197 L CA 1.197 55.734 54.840 -0.504 0.000 0.749 197 L CB -0.520 41.345 42.059 -0.323 0.000 0.893 197 L HN 0.047 nan 8.230 nan 0.000 0.432 198 F N 1.184 120.897 119.950 -0.394 0.000 2.075 198 F HA -0.217 4.319 4.527 0.015 0.000 0.297 198 F C 2.389 178.010 175.800 -0.299 0.000 1.113 198 F CA 1.763 59.595 58.000 -0.280 0.000 1.218 198 F CB -0.298 38.585 39.000 -0.195 0.000 0.984 198 F HN 0.037 nan 8.300 nan 0.000 0.472 199 E N -0.655 119.177 120.200 -0.614 0.000 2.085 199 E HA -0.250 4.115 4.350 0.025 0.000 0.194 199 E C 2.023 178.373 176.600 -0.417 0.000 0.994 199 E CA 1.590 57.612 56.400 -0.629 0.000 0.801 199 E CB -0.530 28.909 29.700 -0.434 0.000 0.743 199 E HN 0.508 nan 8.360 nan 0.000 0.453 200 W N 0.495 121.575 121.300 -0.366 0.000 2.595 200 W HA -0.006 4.671 4.660 0.029 0.000 0.257 200 W C 1.805 178.098 176.519 -0.377 0.000 1.267 200 W CA 1.449 58.612 57.345 -0.304 0.000 1.300 200 W CB -0.550 28.763 29.460 -0.246 0.000 1.120 200 W HN 0.121 nan 8.180 nan 0.000 0.618 201 T N -3.185 111.190 114.554 -0.298 0.000 3.200 201 T HA 0.104 4.469 4.350 0.025 0.000 0.284 201 T C 1.396 175.799 174.700 -0.495 0.000 1.009 201 T CA -0.215 61.693 62.100 -0.319 0.000 0.907 201 T CB 0.022 68.816 68.868 -0.124 0.000 1.120 201 T HN 0.189 nan 8.240 nan 0.000 0.534 202 K N 1.271 121.292 120.400 -0.632 0.000 2.160 202 K HA -0.139 4.196 4.320 0.025 0.000 0.206 202 K C 0.957 177.295 176.600 -0.437 0.000 1.047 202 K CA 1.787 57.683 56.287 -0.652 0.000 0.930 202 K CB -0.356 31.644 32.500 -0.834 0.000 0.720 202 K HN 0.172 nan 8.250 nan 0.000 0.450 203 D N -0.130 119.928 120.400 -0.571 0.000 2.349 203 D HA -0.004 4.651 4.640 0.025 0.000 0.224 203 D C -0.420 175.701 176.300 -0.298 0.000 1.029 203 D CA 0.477 54.219 54.000 -0.430 0.000 0.879 203 D CB 0.020 40.568 40.800 -0.421 0.000 0.906 203 D HN 0.223 nan 8.370 nan 0.000 0.528 204 Y N 0.971 121.249 120.300 -0.037 0.000 2.341 204 Y HA 0.239 4.807 4.550 0.031 0.000 0.340 204 Y C 1.183 177.091 175.900 0.014 0.000 0.997 204 Y CA -1.229 56.872 58.100 0.002 0.000 1.149 204 Y CB 0.939 39.415 38.460 0.027 0.000 1.171 204 Y HN -0.256 nan 8.280 nan 0.000 0.494 205 D N 0.624 121.125 120.400 0.168 0.000 2.389 205 D HA -0.016 4.639 4.640 0.025 0.000 0.206 205 D C 0.189 176.553 176.300 0.106 0.000 1.055 205 D CA 0.711 54.776 54.000 0.109 0.000 0.856 205 D CB 0.430 41.276 40.800 0.077 0.000 0.957 205 D HN 0.612 nan 8.370 nan 0.000 0.509 206 D N 0.302 120.773 120.400 0.118 0.000 2.469 206 D HA 0.080 4.735 4.640 0.025 0.000 0.215 206 D C 0.164 176.519 176.300 0.092 0.000 1.154 206 D CA -0.232 53.820 54.000 0.086 0.000 0.832 206 D CB 1.264 42.099 40.800 0.060 0.000 1.008 206 D HN 0.088 nan 8.370 nan 0.000 0.506 207 L N 1.234 122.538 121.223 0.135 0.000 2.282 207 L HA 0.318 4.673 4.340 0.025 0.000 0.288 207 L C -0.139 176.831 176.870 0.167 0.000 1.033 207 L CA -0.472 54.464 54.840 0.159 0.000 0.807 207 L CB 1.294 43.488 42.059 0.225 0.000 1.209 207 L HN -0.327 nan 8.230 nan 0.000 0.423 208 K N 5.399 125.892 120.400 0.154 0.000 2.201 208 K HA 0.518 4.853 4.320 0.025 0.000 0.278 208 K C -1.258 175.470 176.600 0.212 0.000 1.027 208 K CA -0.587 55.788 56.287 0.148 0.000 0.909 208 K CB 0.731 33.291 32.500 0.099 0.000 1.062 208 K HN 0.535 nan 8.250 nan 0.000 0.465 209 I N 5.165 125.850 120.570 0.192 0.000 2.439 209 I HA 0.209 4.394 4.170 0.025 0.000 0.285 209 I C -0.634 175.595 176.117 0.187 0.000 1.021 209 I CA -0.835 60.599 61.300 0.222 0.000 1.091 209 I CB 1.515 39.606 38.000 0.153 0.000 1.242 209 I HN 0.296 nan 8.210 nan 0.000 0.439 210 V N 7.273 127.304 119.914 0.196 0.000 2.370 210 V HA 0.282 4.417 4.120 0.025 0.000 0.283 210 V C -0.589 175.628 176.094 0.205 0.000 1.023 210 V CA -0.729 61.674 62.300 0.172 0.000 0.857 210 V CB 1.738 33.637 31.823 0.126 0.000 0.985 210 V HN 0.508 nan 8.190 nan 0.000 0.443 211 Y N 4.107 124.447 120.300 0.067 0.000 2.320 211 Y HA 0.672 5.239 4.550 0.029 0.000 0.334 211 Y C 0.207 176.142 175.900 0.059 0.000 1.055 211 Y CA -0.786 57.345 58.100 0.052 0.000 1.143 211 Y CB 1.406 39.870 38.460 0.006 0.000 1.193 211 Y HN 0.670 nan 8.280 nan 0.000 0.477 212 A N 4.023 126.567 122.820 -0.460 0.000 2.410 212 A HA 0.634 4.969 4.320 0.025 0.000 0.289 212 A C 0.018 177.346 177.584 -0.427 0.000 1.200 212 A CA 0.026 51.903 52.037 -0.266 0.000 0.751 212 A CB -0.014 18.965 19.000 -0.034 0.000 1.161 212 A HN 1.145 nan 8.150 nan 0.000 0.459 213 G N 0.834 109.379 108.800 -0.424 0.000 5.102 213 G HA2 0.526 4.501 3.960 0.025 0.000 0.212 213 G HA3 0.526 4.501 3.960 0.025 0.000 0.212 213 G C 0.779 175.639 174.900 -0.067 0.000 0.832 213 G CA 0.457 45.384 45.100 -0.289 0.000 0.718 213 G HN 2.126 nan 8.290 nan 0.000 0.506 214 G N -0.136 108.633 108.800 -0.050 0.000 2.198 214 G HA2 0.127 4.102 3.960 0.025 0.000 0.260 214 G HA3 0.127 4.102 3.960 0.025 0.000 0.260 214 G C 0.788 175.669 174.900 -0.032 0.000 1.025 214 G CA 0.327 45.416 45.100 -0.019 0.000 0.769 214 G HN 1.865 nan 8.290 nan 0.000 0.507 215 A N 0.020 122.765 122.820 -0.124 0.000 2.567 215 A HA 0.481 4.816 4.320 0.025 0.000 0.240 215 A C 1.224 178.806 177.584 -0.003 0.000 1.053 215 A CA 1.337 53.263 52.037 -0.185 0.000 0.755 215 A CB 0.106 18.725 19.000 -0.635 0.000 0.978 215 A HN 1.212 nan 8.150 nan 0.000 0.507 216 K N 1.323 121.791 120.400 0.115 0.000 2.619 216 K HA 0.359 4.694 4.320 0.025 0.000 0.201 216 K C -0.150 176.568 176.600 0.196 0.000 1.090 216 K CA 0.048 56.451 56.287 0.194 0.000 1.063 216 K CB 0.482 33.051 32.500 0.115 0.000 0.810 216 K HN 0.398 nan 8.250 nan 0.000 0.506 217 S N 0.294 116.144 115.700 0.252 0.000 2.547 217 S HA 0.161 4.646 4.470 0.025 0.000 0.281 217 S C 0.575 175.294 174.600 0.198 0.000 1.118 217 S CA -0.765 57.532 58.200 0.162 0.000 0.947 217 S CB 2.128 65.377 63.200 0.082 0.000 1.053 217 S HN 0.075 nan 8.310 nan 0.000 0.482 218 V N 3.545 123.461 119.914 0.004 0.000 2.568 218 V HA -0.104 4.031 4.120 0.025 0.000 0.253 218 V C 1.367 177.422 176.094 -0.066 0.000 1.072 218 V CA 2.474 64.697 62.300 -0.129 0.000 1.084 218 V CB -0.565 31.148 31.823 -0.182 0.000 0.676 218 V HN 0.916 nan 8.190 nan 0.000 0.469 219 D N -0.031 120.356 120.400 -0.021 0.000 2.309 219 D HA -0.121 4.534 4.640 0.025 0.000 0.212 219 D C 1.773 178.037 176.300 -0.061 0.000 0.968 219 D CA 1.076 55.052 54.000 -0.041 0.000 0.882 219 D CB -0.307 40.484 40.800 -0.015 0.000 0.918 219 D HN 0.517 nan 8.370 nan 0.000 0.503 220 D N -0.043 120.361 120.400 0.006 0.000 2.263 220 D HA -0.070 4.585 4.640 0.025 0.000 0.208 220 D C 2.216 178.443 176.300 -0.121 0.000 0.971 220 D CA 0.224 54.212 54.000 -0.021 0.000 0.867 220 D CB 0.064 40.878 40.800 0.024 0.000 0.929 220 D HN 0.279 nan 8.370 nan 0.000 0.492 221 L N 0.430 121.511 121.223 -0.237 0.000 1.994 221 L HA -0.188 4.167 4.340 0.025 0.000 0.208 221 L C 2.415 178.825 176.870 -0.767 0.000 1.071 221 L CA 1.105 55.545 54.840 -0.666 0.000 0.745 221 L CB -0.292 40.979 42.059 -1.314 0.000 0.892 221 L HN -0.092 nan 8.230 nan 0.000 0.431 222 K N 0.300 120.301 120.400 -0.664 0.000 2.097 222 K HA -0.197 4.138 4.320 0.025 0.000 0.206 222 K C 1.916 178.449 176.600 -0.112 0.000 1.049 222 K CA 1.296 57.444 56.287 -0.232 0.000 0.933 222 K CB -0.467 32.028 32.500 -0.008 0.000 0.717 222 K HN 0.058 nan 8.250 nan 0.000 0.442 223 L N 0.027 121.171 121.223 -0.132 0.000 1.994 223 L HA -0.118 4.237 4.340 0.025 0.000 0.208 223 L C 1.951 178.750 176.870 -0.118 0.000 1.071 223 L CA 1.625 56.403 54.840 -0.103 0.000 0.745 223 L CB -0.717 41.289 42.059 -0.088 0.000 0.892 223 L HN 0.045 nan 8.230 nan 0.000 0.431 224 V N 0.009 119.845 119.914 -0.130 0.000 2.407 224 V HA -0.303 3.832 4.120 0.025 0.000 0.248 224 V C 2.373 178.417 176.094 -0.083 0.000 1.055 224 V CA 1.918 64.146 62.300 -0.121 0.000 1.049 224 V CB -0.814 30.947 31.823 -0.103 0.000 0.662 224 V HN 0.567 nan 8.190 nan 0.000 0.455 225 D N -0.082 120.298 120.400 -0.033 0.000 2.104 225 D HA -0.194 4.461 4.640 0.025 0.000 0.194 225 D C 2.238 178.494 176.300 -0.073 0.000 0.994 225 D CA 1.458 55.487 54.000 0.049 0.000 0.830 225 D CB -0.040 40.912 40.800 0.255 0.000 0.959 225 D HN 0.410 nan 8.370 nan 0.000 0.452 226 E N -0.091 120.045 120.200 -0.106 0.000 2.051 226 E HA -0.127 4.238 4.350 0.025 0.000 0.192 226 E C 2.519 178.936 176.600 -0.305 0.000 0.991 226 E CA 0.533 56.809 56.400 -0.206 0.000 0.799 226 E CB -0.334 29.279 29.700 -0.145 0.000 0.748 226 E HN 0.421 nan 8.360 nan 0.000 0.449 227 L N 1.057 122.147 121.223 -0.222 0.000 2.131 227 L HA -0.128 4.228 4.340 0.025 0.000 0.210 227 L C 2.358 179.066 176.870 -0.270 0.000 1.092 227 L CA 1.461 56.169 54.840 -0.219 0.000 0.759 227 L CB -0.289 41.664 42.059 -0.176 0.000 0.903 227 L HN 0.110 nan 8.230 nan 0.000 0.435 228 S N -3.266 112.284 115.700 -0.249 0.000 2.554 228 S HA 0.033 4.518 4.470 0.025 0.000 0.226 228 S C 0.377 174.803 174.600 -0.291 0.000 0.980 228 S CA -0.415 57.648 58.200 -0.228 0.000 0.939 228 S CB -0.241 62.930 63.200 -0.049 0.000 0.832 228 S HN 0.489 nan 8.310 nan 0.000 0.486 229 H N 1.210 119.958 119.070 -0.537 0.000 2.713 229 H HA -0.107 4.450 4.556 0.000 0.000 0.311 229 H C 1.395 176.652 175.328 -0.119 0.000 1.175 229 H CA 0.762 56.599 56.048 -0.353 0.000 1.143 229 H CB -1.870 27.606 29.762 -0.477 0.000 1.434 229 H HN 0.944 nan 8.280 nan 0.000 0.418 230 G N -1.065 107.745 108.800 0.017 0.000 2.184 230 G HA2 -0.425 3.550 3.960 0.025 0.000 0.264 230 G HA3 -0.425 3.550 3.960 0.025 0.000 0.264 230 G C 1.229 176.195 174.900 0.111 0.000 0.975 230 G CA 0.703 45.854 45.100 0.086 0.000 0.642 230 G HN 0.570 nan 8.290 nan 0.000 0.536 231 K N -0.618 119.853 120.400 0.118 0.000 2.361 231 K HA 0.349 4.684 4.320 0.025 0.000 0.196 231 K C 0.704 177.376 176.600 0.120 0.000 1.039 231 K CA 0.548 56.921 56.287 0.142 0.000 1.001 231 K CB 0.839 33.464 32.500 0.208 0.000 0.795 231 K HN 0.300 nan 8.250 nan 0.000 0.495 232 V N 2.541 122.511 119.914 0.094 0.000 2.435 232 V HA 0.142 4.277 4.120 0.025 0.000 0.290 232 V C -0.285 175.873 176.094 0.107 0.000 1.030 232 V CA -0.904 61.446 62.300 0.083 0.000 0.881 232 V CB 1.679 33.513 31.823 0.018 0.000 0.983 232 V HN 0.080 nan 8.190 nan 0.000 0.445 233 D N 2.825 123.305 120.400 0.133 0.000 2.340 233 D HA 0.561 5.216 4.640 0.025 0.000 0.251 233 D C -0.731 175.664 176.300 0.158 0.000 1.080 233 D CA -0.321 53.768 54.000 0.149 0.000 0.971 233 D CB 2.528 43.409 40.800 0.136 0.000 1.137 233 D HN 0.295 nan 8.370 nan 0.000 0.475 234 L N 0.626 121.947 121.223 0.163 0.000 2.376 234 L HA 0.296 4.651 4.340 0.025 0.000 0.275 234 L C -0.535 176.430 176.870 0.157 0.000 0.987 234 L CA -0.255 54.663 54.840 0.131 0.000 0.828 234 L CB 1.803 43.895 42.059 0.056 0.000 1.249 234 L HN 0.191 nan 8.230 nan 0.000 0.409 235 T N 4.923 119.526 114.554 0.082 0.000 2.897 235 T HA 0.490 4.855 4.350 0.025 0.000 0.294 235 T C -0.649 174.057 174.700 0.011 0.000 1.004 235 T CA 0.433 62.608 62.100 0.125 0.000 1.106 235 T CB 0.178 69.127 68.868 0.136 0.000 0.949 235 T HN 0.282 nan 8.240 nan 0.000 0.520 236 F N 0.781 120.936 119.950 0.341 0.000 2.520 236 F HA 0.645 5.186 4.527 0.024 0.000 0.322 236 F C 0.841 176.813 175.800 0.288 0.000 1.103 236 F CA -0.572 57.598 58.000 0.283 0.000 0.926 236 F CB 2.120 41.266 39.000 0.244 0.000 1.154 236 F HN 0.732 nan 8.300 nan 0.000 0.453 237 G N 0.327 109.328 108.800 0.335 0.000 2.665 237 G HA2 0.093 4.068 3.960 0.025 0.000 0.204 237 G HA3 0.093 4.068 3.960 0.025 0.000 0.204 237 G C 1.089 176.097 174.900 0.180 0.000 1.883 237 G CA 0.296 45.495 45.100 0.164 0.000 0.734 237 G HN 0.567 nan 8.290 nan 0.000 0.811 238 S N 0.989 116.713 115.700 0.040 0.000 2.419 238 S HA -0.152 4.333 4.470 0.025 0.000 0.235 238 S C 2.299 177.009 174.600 0.183 0.000 1.019 238 S CA 2.141 60.381 58.200 0.067 0.000 0.982 238 S CB -0.578 62.630 63.200 0.013 0.000 0.789 238 S HN 0.841 nan 8.310 nan 0.000 0.490 239 S N 1.257 117.082 115.700 0.208 0.000 2.515 239 S HA 0.198 4.683 4.470 0.025 0.000 0.231 239 S C 0.676 175.411 174.600 0.225 0.000 0.987 239 S CA -0.178 58.147 58.200 0.208 0.000 0.936 239 S CB -0.819 62.519 63.200 0.231 0.000 0.766 239 S HN 0.520 nan 8.310 nan 0.000 0.528 240 L N 2.948 124.353 121.223 0.304 0.000 2.426 240 L HA 0.157 4.512 4.340 0.025 0.000 0.271 240 L C 1.647 178.641 176.870 0.207 0.000 1.169 240 L CA -0.371 54.624 54.840 0.259 0.000 0.836 240 L CB 0.458 42.735 42.059 0.363 0.000 1.112 240 L HN 0.192 nan 8.230 nan 0.000 0.465 241 D N 2.681 123.160 120.400 0.132 0.000 2.133 241 D HA -0.290 4.365 4.640 0.025 0.000 0.195 241 D C 1.694 178.043 176.300 0.083 0.000 0.997 241 D CA 1.979 56.041 54.000 0.102 0.000 0.840 241 D CB -0.441 40.406 40.800 0.079 0.000 0.947 241 D HN 0.674 nan 8.370 nan 0.000 0.452 242 I N -3.826 116.751 120.570 0.013 0.000 2.700 242 I HA -0.049 4.136 4.170 0.025 0.000 0.261 242 I C 0.968 176.990 176.117 -0.159 0.000 1.219 242 I CA 0.885 62.111 61.300 -0.124 0.000 1.463 242 I CB -0.531 37.261 38.000 -0.347 0.000 1.092 242 I HN -0.232 nan 8.210 nan 0.000 0.452 243 F N 1.862 121.921 119.950 0.182 0.000 2.639 243 F HA 0.500 5.042 4.527 0.024 0.000 0.302 243 F C 1.758 177.627 175.800 0.115 0.000 1.097 243 F CA 0.001 58.083 58.000 0.137 0.000 1.294 243 F CB 0.501 39.530 39.000 0.050 0.000 1.027 243 F HN 0.253 nan 8.300 nan 0.000 0.550 244 G N 0.113 109.050 108.800 0.228 0.000 2.176 244 G HA2 -0.205 3.770 3.960 0.025 0.000 0.253 244 G HA3 -0.205 3.770 3.960 0.025 0.000 0.253 244 G C 0.779 175.762 174.900 0.138 0.000 0.979 244 G CA -0.199 44.996 45.100 0.158 0.000 0.641 244 G HN 0.743 nan 8.290 nan 0.000 0.530 245 G N -0.009 108.891 108.800 0.167 0.000 2.569 245 G HA2 0.478 4.453 3.960 0.025 0.000 0.249 245 G HA3 0.478 4.453 3.960 0.025 0.000 0.249 245 G C 0.671 175.633 174.900 0.104 0.000 1.216 245 G CA 0.157 45.338 45.100 0.135 0.000 0.845 245 G HN 0.933 nan 8.290 nan 0.000 0.568 246 N N 0.763 119.512 118.700 0.082 0.000 2.282 246 N HA 0.108 4.863 4.740 0.025 0.000 0.240 246 N C 0.673 176.216 175.510 0.055 0.000 1.182 246 N CA -0.250 52.837 53.050 0.062 0.000 0.874 246 N CB 0.441 38.958 38.487 0.049 0.000 1.126 246 N HN 0.378 nan 8.380 nan 0.000 0.516 247 L N -0.131 121.133 121.223 0.068 0.000 2.467 247 L HA 0.351 4.706 4.340 0.025 0.000 0.213 247 L C 0.000 176.897 176.870 0.044 0.000 1.053 247 L CA 0.294 55.171 54.840 0.062 0.000 0.847 247 L CB 0.621 42.730 42.059 0.083 0.000 1.075 247 L HN -0.022 nan 8.230 nan 0.000 0.479 248 V N 0.280 120.217 119.914 0.039 0.000 2.709 248 V HA 0.279 4.414 4.120 0.025 0.000 0.308 248 V C -0.565 175.494 176.094 -0.058 0.000 1.062 248 V CA -1.011 61.259 62.300 -0.050 0.000 0.901 248 V CB 2.098 33.856 31.823 -0.109 0.000 1.003 248 V HN 0.067 nan 8.190 nan 0.000 0.425 249 K N 2.796 123.134 120.400 -0.102 0.000 2.276 249 K HA 0.281 4.616 4.320 0.025 0.000 0.285 249 K C 0.614 177.145 176.600 -0.116 0.000 1.062 249 K CA -0.385 55.867 56.287 -0.058 0.000 0.918 249 K CB 1.023 33.494 32.500 -0.048 0.000 1.055 249 K HN 0.672 nan 8.250 nan 0.000 0.477 250 F N 3.042 122.892 119.950 -0.167 0.000 2.120 250 F HA -0.274 4.268 4.527 0.026 0.000 0.300 250 F C 2.040 177.739 175.800 -0.168 0.000 1.095 250 F CA 1.952 59.836 58.000 -0.193 0.000 1.249 250 F CB 0.123 39.109 39.000 -0.023 0.000 0.995 250 F HN 0.638 nan 8.300 nan 0.000 0.480 251 E N 0.573 120.677 120.200 -0.159 0.000 2.153 251 E HA -0.181 4.184 4.350 0.025 0.000 0.194 251 E C 1.792 178.250 176.600 -0.236 0.000 0.988 251 E CA 1.661 57.918 56.400 -0.238 0.000 0.811 251 E CB -0.513 29.150 29.700 -0.063 0.000 0.746 251 E HN 0.434 nan 8.360 nan 0.000 0.466 252 D N -0.845 119.431 120.400 -0.207 0.000 2.144 252 D HA -0.138 4.517 4.640 0.025 0.000 0.199 252 D C 1.888 178.056 176.300 -0.219 0.000 0.984 252 D CA 1.094 54.991 54.000 -0.172 0.000 0.834 252 D CB -0.487 40.215 40.800 -0.163 0.000 0.955 252 D HN 0.291 nan 8.370 nan 0.000 0.465 253 C N 0.182 119.211 119.300 -0.451 0.000 2.446 253 C HA -0.101 4.375 4.460 0.025 0.000 0.277 253 C C 3.009 177.879 174.990 -0.200 0.000 1.275 253 C CA -0.009 58.666 59.018 -0.571 0.000 1.727 253 C CB -0.907 25.940 27.740 -1.487 0.000 2.010 253 C HN 0.438 nan 8.230 nan 0.000 0.486 254 C N 0.439 119.555 119.300 -0.306 0.000 2.429 254 C HA -0.099 4.376 4.460 0.025 0.000 0.277 254 C C 2.849 177.832 174.990 -0.012 0.000 1.262 254 C CA 0.858 59.812 59.018 -0.106 0.000 1.733 254 C CB -1.342 26.217 27.740 -0.302 0.000 2.010 254 C HN 0.588 nan 8.230 nan 0.000 0.483 255 R N -0.387 120.086 120.500 -0.044 0.000 2.096 255 R HA -0.166 4.189 4.340 0.025 0.000 0.235 255 R C 2.315 178.642 176.300 0.045 0.000 1.127 255 R CA 1.598 57.694 56.100 -0.006 0.000 0.968 255 R CB -0.430 29.859 30.300 -0.018 0.000 0.861 255 R HN 0.772 nan 8.270 nan 0.000 0.440 256 W N 2.472 123.736 121.300 -0.060 0.000 2.317 256 W HA -0.246 4.426 4.660 0.020 0.000 0.318 256 W C 1.024 177.555 176.519 0.020 0.000 1.227 256 W CA 1.624 58.959 57.345 -0.018 0.000 1.269 256 W CB -0.420 29.034 29.460 -0.011 0.000 1.155 256 W HN 0.099 nan 8.180 nan 0.000 0.484 257 N N 0.777 119.585 118.700 0.180 0.000 2.104 257 N HA -0.204 4.551 4.740 0.025 0.000 0.190 257 N C 1.539 177.018 175.510 -0.052 0.000 1.024 257 N CA 2.258 55.362 53.050 0.089 0.000 0.853 257 N CB -0.864 37.747 38.487 0.207 0.000 1.008 257 N HN 0.393 nan 8.380 nan 0.000 0.424 258 E N 0.380 120.558 120.200 -0.038 0.000 2.204 258 E HA -0.074 4.291 4.350 0.025 0.000 0.195 258 E C 1.526 178.061 176.600 -0.108 0.000 0.990 258 E CA 0.818 57.186 56.400 -0.053 0.000 0.821 258 E CB 0.052 29.734 29.700 -0.031 0.000 0.750 258 E HN 0.358 nan 8.360 nan 0.000 0.477 259 K N 0.121 120.409 120.400 -0.187 0.000 2.296 259 K HA -0.039 4.296 4.320 0.025 0.000 0.200 259 K C 1.963 178.387 176.600 -0.293 0.000 1.048 259 K CA 0.494 56.638 56.287 -0.239 0.000 0.966 259 K CB 0.279 32.602 32.500 -0.295 0.000 0.754 259 K HN 0.018 nan 8.250 nan 0.000 0.466 260 Q N -0.055 119.543 119.800 -0.338 0.000 2.137 260 Q HA 0.050 4.405 4.340 0.025 0.000 0.198 260 Q C 1.096 177.012 176.000 -0.141 0.000 0.960 260 Q CA 1.015 56.648 55.803 -0.284 0.000 0.847 260 Q CB -0.143 28.431 28.738 -0.273 0.000 0.915 260 Q HN 0.356 nan 8.270 nan 0.000 0.448 261 G N 0.000 108.741 108.800 -0.099 0.000 5.446 261 G HA2 0.000 3.975 3.960 0.025 0.000 0.244 261 G HA3 0.000 3.975 3.960 0.025 0.000 0.244 261 G CA 0.000 45.069 45.100 -0.051 0.000 0.502 261 G HN 0.000 nan 8.290 nan 0.000 0.925