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 3al5_1_A DATA FIRST_RESID 4 DATA SEQUENCE QHLPVPRLEG VSREQFMQHL YPQRKPLVLE GIDLGPCTSK WTVDYLSQVG DATA SEQUENCE GKKEVKIHVX XXXQMDFXSK NFVYRTLPFD QLVQRAAEXK HKEFFVSEDE DATA SEQUENCE KYYLRSLGED PRKDVADIRK QFPLLKGDIK FPEFFKEEQF FSSVFRISSP DATA SEQUENCE GLQLWTHYDV MDNLLIQVTG KKRVVLFSPR DAQYLYLKGT KSEVLNIDNP DATA SEQUENCE DLAKYPLFSK ARRYECSLEA GDVLFIPALW FHNVISEEFG VGVNIFWKHL DATA SEQUENCE PSECYDKTDT YGNKDPTAAS RAAQILDRAL KTLAELPEEY RDFYARRMVL DATA SEQUENCE HIQDKAYS 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 176.016 176.000 0.027 0.000 1.003 4 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 4 Q CB 0.000 28.734 28.738 -0.007 0.000 1.108 5 H N 0.391 119.399 119.070 -0.104 0.000 3.059 5 H HA 0.633 5.190 4.556 0.001 0.000 0.302 5 H C -1.362 173.877 175.328 -0.149 0.000 1.264 5 H CA -0.571 55.414 56.048 -0.105 0.000 1.615 5 H CB -0.153 29.580 29.762 -0.049 0.000 1.795 5 H HN 0.388 nan 8.280 nan 0.000 0.556 6 L N 4.982 126.177 121.223 -0.046 0.000 2.358 6 L HA 0.631 4.972 4.340 0.001 0.000 0.268 6 L C -2.176 174.714 176.870 0.034 0.000 1.032 6 L CA -2.037 52.742 54.840 -0.101 0.000 0.805 6 L CB 1.910 43.696 42.059 -0.456 0.000 1.253 6 L HN 0.398 nan 8.230 nan 0.000 0.452 7 P HA 0.189 nan 4.420 nan 0.000 0.287 7 P C -0.960 176.414 177.300 0.123 0.000 1.270 7 P CA -0.482 62.673 63.100 0.092 0.000 0.844 7 P CB 2.071 33.809 31.700 0.063 0.000 1.068 8 V N 0.835 120.815 119.914 0.110 0.000 2.465 8 V HA 0.431 4.552 4.120 0.001 0.000 0.279 8 V C -2.554 173.574 176.094 0.056 0.000 1.045 8 V CA -2.453 59.902 62.300 0.091 0.000 0.938 8 V CB 0.207 32.047 31.823 0.027 0.000 0.986 8 V HN 0.368 nan 8.190 nan 0.000 0.467 9 P HA 0.248 nan 4.420 nan 0.000 0.265 9 P C -0.723 176.599 177.300 0.036 0.000 1.193 9 P CA 0.289 63.414 63.100 0.042 0.000 0.765 9 P CB 0.264 31.987 31.700 0.038 0.000 0.823 10 R N 2.456 122.976 120.500 0.034 0.000 2.474 10 R HA 0.702 5.042 4.340 0.001 0.000 0.295 10 R C -0.535 175.785 176.300 0.033 0.000 0.980 10 R CA -0.783 55.337 56.100 0.033 0.000 0.934 10 R CB 0.974 31.292 30.300 0.029 0.000 1.101 10 R HN 0.429 nan 8.270 nan 0.000 0.469 11 L N 1.899 123.144 121.223 0.036 0.000 2.464 11 L HA 0.376 4.717 4.340 0.001 0.000 0.266 11 L C -0.316 176.576 176.870 0.036 0.000 0.965 11 L CA -0.835 54.027 54.840 0.037 0.000 0.833 11 L CB 2.250 44.336 42.059 0.046 0.000 1.296 11 L HN 0.694 nan 8.230 nan 0.000 0.405 12 E N 1.061 121.280 120.200 0.031 0.000 2.222 12 E HA 0.606 4.956 4.350 0.001 0.000 0.267 12 E C 0.441 177.061 176.600 0.033 0.000 0.963 12 E CA -0.735 55.682 56.400 0.029 0.000 0.837 12 E CB 1.783 31.495 29.700 0.020 0.000 1.183 12 E HN 0.738 nan 8.360 nan 0.000 0.403 13 G N 0.808 109.628 108.800 0.032 0.000 2.350 13 G HA2 -0.240 3.720 3.960 0.001 0.000 0.298 13 G HA3 -0.240 3.720 3.960 0.001 0.000 0.298 13 G C -0.072 174.859 174.900 0.051 0.000 1.037 13 G CA 0.414 45.535 45.100 0.035 0.000 1.074 13 G HN 0.791 nan 8.290 nan 0.000 0.511 14 V N 0.284 120.240 119.914 0.070 0.000 2.383 14 V HA 0.820 4.940 4.120 0.001 0.000 0.275 14 V C 0.749 176.920 176.094 0.128 0.000 1.036 14 V CA 0.099 62.457 62.300 0.096 0.000 0.889 14 V CB 1.299 33.182 31.823 0.099 0.000 0.985 14 V HN 1.479 nan 8.190 nan 0.000 0.459 15 S N 6.364 122.137 115.700 0.121 0.000 2.585 15 S HA 0.270 4.740 4.470 0.001 0.000 0.273 15 S C 1.206 175.937 174.600 0.219 0.000 1.339 15 S CA -0.259 58.017 58.200 0.126 0.000 1.028 15 S CB 1.170 64.424 63.200 0.090 0.000 0.906 15 S HN 0.944 nan 8.310 nan 0.000 0.528 16 R N 1.248 121.869 120.500 0.201 0.000 2.113 16 R HA -0.171 4.170 4.340 0.001 0.000 0.244 16 R C 1.992 178.431 176.300 0.232 0.000 1.142 16 R CA 2.336 58.597 56.100 0.268 0.000 0.953 16 R CB -1.128 29.200 30.300 0.046 0.000 0.860 16 R HN 0.973 nan 8.270 nan 0.000 0.438 17 E N 0.028 120.295 120.200 0.112 0.000 2.006 17 E HA -0.217 4.133 4.350 0.001 0.000 0.192 17 E C 1.951 178.552 176.600 0.002 0.000 0.993 17 E CA 1.104 57.529 56.400 0.042 0.000 0.808 17 E CB -0.189 29.522 29.700 0.018 0.000 0.764 17 E HN 0.393 nan 8.360 nan 0.000 0.449 18 Q N 0.015 119.848 119.800 0.055 0.000 2.156 18 Q HA -0.262 4.078 4.340 0.001 0.000 0.211 18 Q C 2.094 178.102 176.000 0.013 0.000 0.995 18 Q CA 2.125 57.977 55.803 0.083 0.000 0.877 18 Q CB -0.380 28.453 28.738 0.158 0.000 0.920 18 Q HN 0.305 nan 8.270 nan 0.000 0.416 19 F N 0.712 120.596 119.950 -0.110 0.000 2.031 19 F HA -0.274 4.253 4.527 0.001 0.000 0.295 19 F C 2.212 177.885 175.800 -0.211 0.000 1.133 19 F CA 1.884 59.739 58.000 -0.242 0.000 1.188 19 F CB -0.363 38.301 39.000 -0.561 0.000 0.974 19 F HN 0.069 nan 8.300 nan 0.000 0.473 20 M N 0.508 120.055 119.600 -0.089 0.000 2.163 20 M HA -0.284 4.196 4.480 0.001 0.000 0.258 20 M C 2.151 178.297 176.300 -0.257 0.000 1.071 20 M CA 1.916 57.105 55.300 -0.186 0.000 1.093 20 M CB -1.644 30.935 32.600 -0.035 0.000 1.285 20 M HN 0.315 nan 8.290 nan 0.000 0.420 21 Q N -0.374 119.232 119.800 -0.324 0.000 1.993 21 Q HA -0.160 4.180 4.340 0.001 0.000 0.202 21 Q C 1.868 177.611 176.000 -0.428 0.000 0.984 21 Q CA 1.626 57.142 55.803 -0.479 0.000 0.837 21 Q CB -0.719 27.488 28.738 -0.885 0.000 0.902 21 Q HN 0.712 nan 8.270 nan 0.000 0.423 22 H N -1.132 117.889 119.070 -0.082 0.000 2.681 22 H HA 0.272 4.828 4.556 0.001 0.000 0.268 22 H C 2.163 177.412 175.328 -0.132 0.000 0.967 22 H CA 0.079 56.081 56.048 -0.077 0.000 1.233 22 H CB 0.446 30.183 29.762 -0.042 0.000 1.445 22 H HN 0.071 nan 8.280 nan 0.000 0.494 23 L N -0.502 120.619 121.223 -0.170 0.000 2.187 23 L HA -0.039 4.302 4.340 0.001 0.000 0.197 23 L C 2.416 179.013 176.870 -0.454 0.000 1.090 23 L CA 0.572 55.246 54.840 -0.277 0.000 0.781 23 L CB -0.705 41.176 42.059 -0.296 0.000 0.956 23 L HN 0.018 nan 8.230 nan 0.000 0.463 24 Y N 2.138 121.799 120.300 -1.064 0.000 2.029 24 Y HA -0.284 4.266 4.550 0.001 0.000 0.269 24 Y C -0.695 174.993 175.900 -0.353 0.000 1.201 24 Y CA 2.328 59.847 58.100 -0.969 0.000 1.115 24 Y CB -1.410 36.471 38.460 -0.964 0.000 0.945 24 Y HN 0.149 nan 8.280 nan 0.000 0.497 25 P HA -0.092 nan 4.420 nan 0.000 0.239 25 P C 0.756 178.005 177.300 -0.086 0.000 1.184 25 P CA 1.232 64.294 63.100 -0.064 0.000 0.760 25 P CB -0.069 31.654 31.700 0.038 0.000 0.884 26 Q N -0.538 119.189 119.800 -0.123 0.000 2.378 26 Q HA 0.038 4.379 4.340 0.001 0.000 0.205 26 Q C 0.548 176.515 176.000 -0.056 0.000 0.954 26 Q CA 0.339 56.102 55.803 -0.066 0.000 0.901 26 Q CB -0.248 28.452 28.738 -0.062 0.000 0.981 26 Q HN -0.239 nan 8.270 nan 0.000 0.483 27 R N -0.255 120.176 120.500 -0.114 0.000 3.641 27 R HA -0.170 4.170 4.340 0.001 0.000 0.286 27 R C -1.267 175.021 176.300 -0.020 0.000 1.153 27 R CA 0.962 57.020 56.100 -0.070 0.000 0.775 27 R CB -1.592 28.687 30.300 -0.036 0.000 1.215 27 R HN 0.162 nan 8.270 nan 0.000 0.474 28 K N 0.161 120.502 120.400 -0.098 0.000 2.318 28 K HA 0.464 4.785 4.320 0.001 0.000 0.249 28 K C -2.498 173.869 176.600 -0.388 0.000 0.942 28 K CA -2.109 53.962 56.287 -0.360 0.000 0.808 28 K CB 2.226 34.609 32.500 -0.195 0.000 1.189 28 K HN -0.160 nan 8.250 nan 0.000 0.428 29 P HA 0.157 nan 4.420 nan 0.000 0.271 29 P C -1.063 176.128 177.300 -0.182 0.000 1.216 29 P CA -0.315 62.455 63.100 -0.551 0.000 0.771 29 P CB 0.612 31.826 31.700 -0.810 0.000 0.864 30 L N 3.114 124.355 121.223 0.030 0.000 2.445 30 L HA 0.417 4.757 4.340 0.001 0.000 0.262 30 L C -0.421 176.498 176.870 0.081 0.000 0.974 30 L CA -1.065 53.818 54.840 0.071 0.000 0.822 30 L CB 2.023 44.164 42.059 0.138 0.000 1.339 30 L HN 0.171 nan 8.230 nan 0.000 0.409 31 V N 4.506 124.450 119.914 0.050 0.000 2.398 31 V HA 0.607 4.728 4.120 0.001 0.000 0.286 31 V C -0.818 175.308 176.094 0.053 0.000 1.026 31 V CA -0.446 61.884 62.300 0.050 0.000 0.868 31 V CB 1.524 33.366 31.823 0.031 0.000 0.982 31 V HN 0.577 nan 8.190 nan 0.000 0.443 32 L N 6.804 128.062 121.223 0.058 0.000 2.276 32 L HA 0.586 4.926 4.340 0.001 0.000 0.286 32 L C 0.252 177.148 176.870 0.044 0.000 1.024 32 L CA -0.372 54.499 54.840 0.053 0.000 0.826 32 L CB 1.121 43.215 42.059 0.058 0.000 1.211 32 L HN 0.643 nan 8.230 nan 0.000 0.422 33 E N 2.281 122.502 120.200 0.035 0.000 2.331 33 E HA 0.321 4.672 4.350 0.001 0.000 0.272 33 E C 0.752 177.362 176.600 0.018 0.000 1.036 33 E CA -0.072 56.342 56.400 0.023 0.000 0.864 33 E CB 1.313 31.026 29.700 0.020 0.000 1.035 33 E HN 0.822 nan 8.360 nan 0.000 0.408 34 G N 3.185 111.988 108.800 0.005 0.000 2.272 34 G HA2 -0.274 3.687 3.960 0.001 0.000 0.280 34 G HA3 -0.274 3.687 3.960 0.001 0.000 0.280 34 G C 0.125 175.018 174.900 -0.012 0.000 1.067 34 G CA -0.106 44.990 45.100 -0.007 0.000 0.902 34 G HN 0.446 nan 8.290 nan 0.000 0.500 35 I N -0.284 120.277 120.570 -0.016 0.000 2.764 35 I HA 0.197 4.368 4.170 0.001 0.000 0.294 35 I C 0.456 176.530 176.117 -0.071 0.000 1.045 35 I CA -0.551 60.726 61.300 -0.039 0.000 1.340 35 I CB 0.819 38.797 38.000 -0.037 0.000 1.436 35 I HN 0.059 nan 8.210 nan 0.000 0.567 36 D N 4.524 124.866 120.400 -0.097 0.000 2.365 36 D HA 0.144 4.784 4.640 0.001 0.000 0.237 36 D C 0.264 176.478 176.300 -0.143 0.000 1.190 36 D CA -0.128 53.804 54.000 -0.114 0.000 0.867 36 D CB 1.031 41.763 40.800 -0.114 0.000 1.050 36 D HN 0.202 nan 8.370 nan 0.000 0.491 37 L N 2.970 124.105 121.223 -0.148 0.000 2.585 37 L HA 0.366 4.707 4.340 0.001 0.000 0.226 37 L C 1.455 178.185 176.870 -0.232 0.000 1.113 37 L CA 0.640 55.371 54.840 -0.183 0.000 0.876 37 L CB -0.827 41.127 42.059 -0.174 0.000 1.072 37 L HN 0.743 nan 8.230 nan 0.000 0.468 38 G N -0.455 108.225 108.800 -0.200 0.000 2.610 38 G HA2 -0.177 3.783 3.960 0.001 0.000 0.304 38 G HA3 -0.177 3.783 3.960 0.001 0.000 0.304 38 G C -2.012 172.760 174.900 -0.214 0.000 1.309 38 G CA -0.334 44.644 45.100 -0.203 0.000 0.906 38 G HN -0.006 nan 8.290 nan 0.000 0.521 39 P HA -0.048 nan 4.420 nan 0.000 0.220 39 P C 2.463 179.594 177.300 -0.281 0.000 1.148 39 P CA 2.431 65.420 63.100 -0.184 0.000 0.803 39 P CB -0.375 31.248 31.700 -0.129 0.000 0.782 40 C N -1.798 117.222 119.300 -0.466 0.000 2.349 40 C HA -0.269 4.191 4.460 0.001 0.000 0.274 40 C C 2.609 177.205 174.990 -0.656 0.000 1.178 40 C CA 1.926 60.356 59.018 -0.981 0.000 1.769 40 C CB -2.228 24.585 27.740 -1.545 0.000 2.047 40 C HN 0.241 nan 8.230 nan 0.000 0.448 41 T N -0.339 113.964 114.554 -0.419 0.000 2.869 41 T HA -0.179 4.171 4.350 0.001 0.000 0.270 41 T C 1.983 176.618 174.700 -0.108 0.000 1.082 41 T CA 2.148 64.124 62.100 -0.206 0.000 1.123 41 T CB -0.624 68.154 68.868 -0.150 0.000 0.856 41 T HN 0.803 nan 8.240 nan 0.000 0.499 42 S N 0.649 116.268 115.700 -0.134 0.000 2.327 42 S HA 0.000 4.471 4.470 0.001 0.000 0.213 42 S C 1.907 176.488 174.600 -0.033 0.000 1.032 42 S CA 1.230 59.384 58.200 -0.077 0.000 0.960 42 S CB -0.139 63.002 63.200 -0.099 0.000 0.900 42 S HN 0.799 nan 8.310 nan 0.000 0.469 43 K N -1.015 119.355 120.400 -0.050 0.000 2.379 43 K HA 0.100 4.421 4.320 0.001 0.000 0.194 43 K C -0.108 176.715 176.600 0.372 0.000 1.031 43 K CA -0.142 56.121 56.287 -0.040 0.000 1.037 43 K CB -0.163 32.107 32.500 -0.383 0.000 0.824 43 K HN 0.299 nan 8.250 nan 0.000 0.516 44 W N 4.828 126.280 121.300 0.252 0.000 1.319 44 W HA 0.062 4.723 4.660 0.001 0.000 0.506 44 W C 0.290 176.983 176.519 0.290 0.000 0.626 44 W CA -0.510 57.066 57.345 0.384 0.000 2.268 44 W CB -1.346 28.284 29.460 0.284 0.000 1.536 44 W HN 0.074 nan 8.180 nan 0.000 0.199 45 T N -2.630 112.217 114.554 0.488 0.000 2.904 45 T HA 0.147 4.497 4.350 0.001 0.000 0.290 45 T C 1.130 175.994 174.700 0.273 0.000 1.018 45 T CA -0.509 61.783 62.100 0.321 0.000 1.075 45 T CB 2.165 71.173 68.868 0.234 0.000 0.986 45 T HN 0.055 nan 8.240 nan 0.000 0.523 46 V N 1.140 121.179 119.914 0.208 0.000 2.370 46 V HA -0.190 3.930 4.120 0.001 0.000 0.252 46 V C 2.121 178.237 176.094 0.036 0.000 1.068 46 V CA 2.779 65.133 62.300 0.090 0.000 1.061 46 V CB -0.886 30.909 31.823 -0.047 0.000 0.656 46 V HN 1.047 nan 8.190 nan 0.000 0.455 47 D N -1.965 118.482 120.400 0.079 0.000 2.120 47 D HA -0.141 4.499 4.640 0.001 0.000 0.202 47 D C 1.873 178.251 176.300 0.129 0.000 0.972 47 D CA 1.656 55.699 54.000 0.071 0.000 0.837 47 D CB -0.284 40.561 40.800 0.075 0.000 0.989 47 D HN 0.679 nan 8.370 nan 0.000 0.469 48 Y N 0.531 120.868 120.300 0.062 0.000 2.070 48 Y HA -0.268 4.282 4.550 0.001 0.000 0.280 48 Y C 2.170 178.106 175.900 0.060 0.000 1.148 48 Y CA 1.024 59.172 58.100 0.080 0.000 1.125 48 Y CB -0.273 38.270 38.460 0.139 0.000 0.975 48 Y HN -0.078 nan 8.280 nan 0.000 0.492 49 L N 0.737 121.929 121.223 -0.051 0.000 1.976 49 L HA -0.363 3.977 4.340 0.001 0.000 0.223 49 L C 2.897 179.745 176.870 -0.037 0.000 1.081 49 L CA 2.423 57.167 54.840 -0.160 0.000 0.784 49 L CB -1.674 40.372 42.059 -0.022 0.000 0.896 49 L HN 0.567 nan 8.230 nan 0.000 0.438 50 S N -1.417 114.244 115.700 -0.064 0.000 2.368 50 S HA -0.343 4.127 4.470 0.001 0.000 0.226 50 S C 2.061 176.660 174.600 -0.001 0.000 1.044 50 S CA 2.224 60.375 58.200 -0.082 0.000 1.062 50 S CB -1.219 61.910 63.200 -0.117 0.000 0.931 50 S HN 0.585 nan 8.310 nan 0.000 0.440 51 Q N 2.172 121.953 119.800 -0.031 0.000 1.895 51 Q HA -0.072 4.268 4.340 0.001 0.000 0.217 51 Q C 2.740 178.697 176.000 -0.072 0.000 1.003 51 Q CA 2.506 58.290 55.803 -0.031 0.000 0.871 51 Q CB -1.901 26.837 28.738 -0.001 0.000 0.941 51 Q HN 0.741 nan 8.270 nan 0.000 0.421 52 V N 0.804 120.598 119.914 -0.199 0.000 2.231 52 V HA -0.250 3.871 4.120 0.001 0.000 0.250 52 V C 2.618 178.590 176.094 -0.204 0.000 1.058 52 V CA 2.373 64.528 62.300 -0.242 0.000 1.022 52 V CB -1.900 29.639 31.823 -0.474 0.000 0.640 52 V HN 0.824 nan 8.190 nan 0.000 0.445 53 G N 0.009 108.674 108.800 -0.225 0.000 2.681 53 G HA2 0.117 4.078 3.960 0.001 0.000 0.220 53 G HA3 0.117 4.078 3.960 0.001 0.000 0.220 53 G C 0.948 175.703 174.900 -0.242 0.000 1.210 53 G CA 2.042 46.872 45.100 -0.449 0.000 0.783 53 G HN 1.627 nan 8.290 nan 0.000 0.609 54 G N -1.756 107.047 108.800 0.005 0.000 2.466 54 G HA2 -0.027 3.933 3.960 0.001 0.000 0.316 54 G HA3 -0.027 3.933 3.960 0.001 0.000 0.316 54 G C 0.147 175.096 174.900 0.082 0.000 1.270 54 G CA 0.264 45.368 45.100 0.007 0.000 0.982 54 G HN 0.329 nan 8.290 nan 0.000 0.506 55 K N 0.930 121.351 120.400 0.035 0.000 2.397 55 K HA 0.388 4.708 4.320 0.001 0.000 0.202 55 K C 1.314 177.937 176.600 0.038 0.000 1.022 55 K CA 0.701 57.014 56.287 0.044 0.000 1.141 55 K CB 0.189 32.700 32.500 0.017 0.000 0.857 55 K HN 0.986 nan 8.250 nan 0.000 0.514 56 K N 2.084 122.496 120.400 0.021 0.000 2.511 56 K HA 0.096 4.416 4.320 0.001 0.000 0.280 56 K C 0.269 176.888 176.600 0.032 0.000 1.008 56 K CA 0.685 56.973 56.287 0.002 0.000 1.050 56 K CB -0.918 31.552 32.500 -0.049 0.000 0.889 56 K HN 0.414 nan 8.250 nan 0.000 0.484 57 E N 0.139 120.352 120.200 0.022 0.000 2.384 57 E HA 0.522 4.873 4.350 0.001 0.000 0.266 57 E C 0.203 176.824 176.600 0.035 0.000 1.012 57 E CA 0.197 56.615 56.400 0.029 0.000 0.901 57 E CB 0.484 30.195 29.700 0.019 0.000 0.967 57 E HN 1.858 nan 8.360 nan 0.000 0.435 58 V N -0.404 119.539 119.914 0.048 0.000 3.001 58 V HA 0.912 5.032 4.120 0.001 0.000 0.314 58 V C 0.533 176.657 176.094 0.051 0.000 1.099 58 V CA -0.667 61.668 62.300 0.058 0.000 0.989 58 V CB 1.766 33.643 31.823 0.090 0.000 1.040 58 V HN 1.038 nan 8.190 nan 0.000 0.434 59 K N 2.617 123.052 120.400 0.058 0.000 2.171 59 K HA 0.760 5.080 4.320 0.001 0.000 0.274 59 K C -0.290 176.330 176.600 0.033 0.000 1.110 59 K CA 0.480 56.782 56.287 0.024 0.000 0.952 59 K CB -0.228 32.284 32.500 0.020 0.000 1.309 59 K HN 2.358 nan 8.250 nan 0.000 0.414 60 I N 3.031 123.620 120.570 0.031 0.000 2.312 60 I HA 0.533 4.703 4.170 0.001 0.000 0.291 60 I C 0.092 176.251 176.117 0.070 0.000 1.031 60 I CA -1.035 60.329 61.300 0.108 0.000 1.293 60 I CB -0.598 37.456 38.000 0.089 0.000 1.403 60 I HN 0.826 nan 8.210 nan 0.000 0.484 61 H N 3.607 122.807 119.070 0.216 0.000 2.615 61 H HA 0.757 5.314 4.556 0.001 0.000 0.363 61 H C 0.143 175.571 175.328 0.167 0.000 1.148 61 H CA -0.277 55.881 56.048 0.183 0.000 1.401 61 H CB 1.286 31.150 29.762 0.169 0.000 1.461 61 H HN 0.617 nan 8.280 nan 0.000 0.588 68 M N 0.534 120.225 119.600 0.152 0.000 2.573 68 M HA 0.828 5.308 4.480 0.001 0.000 0.309 68 M C -0.461 176.023 176.300 0.307 0.000 1.202 68 M CA 0.501 55.950 55.300 0.248 0.000 0.975 68 M CB 0.920 33.718 32.600 0.330 0.000 1.600 68 M HN 0.734 nan 8.290 nan 0.000 0.479 69 D N 0.017 120.551 120.400 0.222 0.000 2.629 69 D HA 0.819 5.460 4.640 0.001 0.000 0.250 69 D C -0.803 175.399 176.300 -0.163 0.000 1.126 69 D CA 0.062 54.095 54.000 0.055 0.000 0.852 69 D CB 0.790 41.608 40.800 0.030 0.000 1.335 69 D HN 1.911 nan 8.370 nan 0.000 0.518 73 K N 1.949 122.324 120.400 -0.042 0.000 2.290 73 K HA 0.548 4.868 4.320 0.001 0.000 0.250 73 K C 0.299 176.905 176.600 0.011 0.000 1.092 73 K CA -0.220 56.050 56.287 -0.028 0.000 1.006 73 K CB -0.608 31.877 32.500 -0.025 0.000 1.549 73 K HN 0.939 nan 8.250 nan 0.000 0.436 74 N N -0.193 118.526 118.700 0.031 0.000 2.313 74 N HA 0.187 4.928 4.740 0.001 0.000 0.207 74 N C 0.126 175.684 175.510 0.081 0.000 1.141 74 N CA 0.153 53.234 53.050 0.053 0.000 0.830 74 N CB -0.562 37.959 38.487 0.057 0.000 1.008 74 N HN 0.400 nan 8.380 nan 0.000 0.481 75 F N -1.045 118.962 119.950 0.094 0.000 2.649 75 F HA 0.862 5.389 4.527 0.001 0.000 0.361 75 F C -0.465 175.395 175.800 0.099 0.000 1.098 75 F CA -1.363 56.713 58.000 0.126 0.000 1.054 75 F CB 1.401 40.520 39.000 0.199 0.000 1.373 75 F HN -0.035 nan 8.300 nan 0.000 0.506 76 V N -0.300 119.681 119.914 0.111 0.000 2.852 76 V HA 0.557 4.677 4.120 0.001 0.000 0.300 76 V C -0.253 175.884 176.094 0.071 0.000 1.205 76 V CA -0.930 61.417 62.300 0.077 0.000 0.940 76 V CB 0.696 32.553 31.823 0.055 0.000 1.047 76 V HN 1.917 nan 8.190 nan 0.000 0.429 77 Y N 3.371 123.690 120.300 0.032 0.000 2.497 77 Y HA 0.800 5.350 4.550 0.001 0.000 0.334 77 Y C 0.367 176.262 175.900 -0.009 0.000 1.199 77 Y CA 0.505 58.587 58.100 -0.031 0.000 1.425 77 Y CB 0.377 38.803 38.460 -0.058 0.000 1.291 77 Y HN 1.350 nan 8.280 nan 0.000 0.562 78 R N 0.275 120.764 120.500 -0.018 0.000 2.929 78 R HA 0.914 5.254 4.340 0.001 0.000 0.259 78 R C -0.118 176.181 176.300 -0.001 0.000 1.141 78 R CA -0.223 55.879 56.100 0.003 0.000 0.991 78 R CB 0.601 30.916 30.300 0.025 0.000 1.287 78 R HN 2.143 nan 8.270 nan 0.000 0.450 79 T N -3.359 111.201 114.554 0.009 0.000 3.041 79 T HA 0.858 5.208 4.350 0.001 0.000 0.321 79 T C -0.522 174.187 174.700 0.014 0.000 1.184 79 T CA 0.179 62.287 62.100 0.013 0.000 1.050 79 T CB 0.343 69.217 68.868 0.010 0.000 1.159 79 T HN 2.320 nan 8.240 nan 0.000 0.469 80 L N 1.210 122.444 121.223 0.018 0.000 2.397 80 L HA 1.087 5.427 4.340 0.001 0.000 0.251 80 L C -3.060 173.820 176.870 0.016 0.000 1.064 80 L CA -2.606 52.239 54.840 0.008 0.000 0.859 80 L CB 0.774 42.830 42.059 -0.005 0.000 1.468 80 L HN 0.697 nan 8.230 nan 0.000 0.411 81 P HA 0.386 nan 4.420 nan 0.000 0.282 81 P C 0.658 177.974 177.300 0.026 0.000 1.262 81 P CA -0.172 62.942 63.100 0.024 0.000 0.773 81 P CB 0.456 32.159 31.700 0.005 0.000 0.879 82 F N 4.739 124.641 119.950 -0.080 0.000 2.048 82 F HA -0.387 4.141 4.527 0.001 0.000 0.296 82 F C 1.889 177.619 175.800 -0.117 0.000 1.109 82 F CA 2.519 60.450 58.000 -0.116 0.000 1.214 82 F CB -0.351 38.556 39.000 -0.156 0.000 0.963 82 F HN 0.367 nan 8.300 nan 0.000 0.491 83 D N 0.325 120.581 120.400 -0.239 0.000 2.133 83 D HA -0.283 4.357 4.640 0.001 0.000 0.195 83 D C 2.130 178.242 176.300 -0.313 0.000 0.997 83 D CA 2.082 55.877 54.000 -0.342 0.000 0.840 83 D CB -1.325 39.419 40.800 -0.094 0.000 0.947 83 D HN 0.567 nan 8.370 nan 0.000 0.452 84 Q N 0.611 120.293 119.800 -0.196 0.000 2.119 84 Q HA 0.022 4.362 4.340 0.001 0.000 0.201 84 Q C 2.398 178.286 176.000 -0.188 0.000 0.972 84 Q CA 1.531 57.241 55.803 -0.155 0.000 0.847 84 Q CB -1.160 27.524 28.738 -0.089 0.000 0.903 84 Q HN 0.416 nan 8.270 nan 0.000 0.433 85 L N 0.790 121.881 121.223 -0.219 0.000 1.970 85 L HA -0.141 4.199 4.340 0.001 0.000 0.212 85 L C 2.604 179.320 176.870 -0.256 0.000 1.071 85 L CA 2.694 57.415 54.840 -0.198 0.000 0.751 85 L CB -0.971 40.986 42.059 -0.171 0.000 0.889 85 L HN 0.311 nan 8.230 nan 0.000 0.432 86 V N -0.336 119.310 119.914 -0.447 0.000 2.252 86 V HA -0.365 3.756 4.120 0.001 0.000 0.249 86 V C 3.056 178.946 176.094 -0.340 0.000 1.056 86 V CA 2.738 64.814 62.300 -0.373 0.000 1.022 86 V CB -2.446 29.048 31.823 -0.549 0.000 0.641 86 V HN 0.710 nan 8.190 nan 0.000 0.445 87 Q N 0.412 120.023 119.800 -0.314 0.000 2.112 87 Q HA -0.316 4.025 4.340 0.001 0.000 0.206 87 Q C 2.430 178.290 176.000 -0.233 0.000 0.987 87 Q CA 3.941 59.589 55.803 -0.257 0.000 0.858 87 Q CB -1.222 27.403 28.738 -0.189 0.000 0.905 87 Q HN 0.816 nan 8.270 nan 0.000 0.420 88 R N 0.077 120.466 120.500 -0.185 0.000 2.066 88 R HA 0.379 4.720 4.340 0.001 0.000 0.232 88 R C 2.810 179.021 176.300 -0.148 0.000 1.131 88 R CA 2.144 58.163 56.100 -0.134 0.000 0.955 88 R CB -1.503 28.747 30.300 -0.084 0.000 0.851 88 R HN 1.134 nan 8.270 nan 0.000 0.432 89 A N 0.832 123.560 122.820 -0.154 0.000 1.997 89 A HA 0.074 4.394 4.320 0.001 0.000 0.221 89 A C 2.709 180.133 177.584 -0.265 0.000 1.172 89 A CA 2.226 54.211 52.037 -0.085 0.000 0.645 89 A CB -0.747 18.301 19.000 0.080 0.000 0.813 89 A HN 1.048 nan 8.150 nan 0.000 0.454 90 A N -1.093 121.354 122.820 -0.621 0.000 2.072 90 A HA 0.411 4.732 4.320 0.001 0.000 0.216 90 A C 1.368 178.778 177.584 -0.289 0.000 1.156 90 A CA 1.355 52.949 52.037 -0.738 0.000 0.701 90 A CB -0.793 17.690 19.000 -0.862 0.000 0.816 90 A HN 0.801 nan 8.150 nan 0.000 0.458 94 H N 0.772 119.832 119.070 -0.015 0.000 2.476 94 H HA 0.795 5.352 4.556 0.001 0.000 0.328 94 H C 1.350 176.667 175.328 -0.018 0.000 1.073 94 H CA 0.620 56.652 56.048 -0.025 0.000 1.229 94 H CB 1.290 31.032 29.762 -0.033 0.000 1.432 94 H HN 1.456 nan 8.280 nan 0.000 0.477 95 K N 1.586 121.974 120.400 -0.020 0.000 1.988 95 K HA 0.074 4.395 4.320 0.001 0.000 0.221 95 K C 1.447 178.040 176.600 -0.012 0.000 1.053 95 K CA 2.074 58.352 56.287 -0.015 0.000 0.959 95 K CB -1.316 31.174 32.500 -0.017 0.000 0.728 95 K HN 1.453 nan 8.250 nan 0.000 0.447 96 E N -0.739 119.451 120.200 -0.017 0.000 2.324 96 E HA 0.493 4.843 4.350 0.001 0.000 0.271 96 E C -0.225 176.369 176.600 -0.009 0.000 1.028 96 E CA -0.134 56.258 56.400 -0.013 0.000 0.890 96 E CB -0.989 28.700 29.700 -0.019 0.000 1.004 96 E HN 1.499 nan 8.360 nan 0.000 0.431 97 F N -1.488 118.460 119.950 -0.002 0.000 2.645 97 F HA 0.689 5.217 4.527 0.001 0.000 0.310 97 F C 0.873 176.679 175.800 0.009 0.000 1.102 97 F CA -0.764 57.239 58.000 0.005 0.000 0.952 97 F CB 0.930 39.935 39.000 0.009 0.000 1.326 97 F HN 1.011 nan 8.300 nan 0.000 0.456 98 F N -0.209 119.750 119.950 0.015 0.000 2.656 98 F HA 0.396 4.924 4.527 0.001 0.000 0.291 98 F C 1.377 177.189 175.800 0.020 0.000 1.122 98 F CA 1.582 59.592 58.000 0.017 0.000 1.427 98 F CB -0.164 38.848 39.000 0.020 0.000 1.125 98 F HN 0.518 nan 8.300 nan 0.000 0.583 99 V N -1.778 118.150 119.914 0.024 0.000 3.102 99 V HA 0.297 4.417 4.120 0.001 0.000 0.225 99 V C 0.602 176.710 176.094 0.023 0.000 1.301 99 V CA 1.045 63.361 62.300 0.026 0.000 1.308 99 V CB 0.761 32.605 31.823 0.035 0.000 1.129 99 V HN 0.536 nan 8.190 nan 0.000 0.502 100 S N -1.156 114.558 115.700 0.024 0.000 2.618 100 S HA 0.552 5.023 4.470 0.001 0.000 0.277 100 S C 0.776 175.387 174.600 0.018 0.000 1.138 100 S CA 0.542 58.754 58.200 0.021 0.000 0.844 100 S CB 1.974 65.189 63.200 0.026 0.000 1.127 100 S HN 0.377 nan 8.310 nan 0.000 0.474 101 E N 0.980 121.189 120.200 0.014 0.000 2.051 101 E HA -0.018 4.332 4.350 0.001 0.000 0.192 101 E C 1.272 177.880 176.600 0.012 0.000 0.991 101 E CA 1.975 58.381 56.400 0.010 0.000 0.799 101 E CB -1.716 27.989 29.700 0.008 0.000 0.748 101 E HN 1.037 nan 8.360 nan 0.000 0.449 102 D N 0.529 120.940 120.400 0.018 0.000 2.676 102 D HA 0.463 5.104 4.640 0.001 0.000 0.239 102 D C 0.608 176.926 176.300 0.031 0.000 1.213 102 D CA 0.619 54.632 54.000 0.022 0.000 0.835 102 D CB -1.266 39.548 40.800 0.025 0.000 1.009 102 D HN 0.860 nan 8.370 nan 0.000 0.479 103 E N 0.028 120.246 120.200 0.029 0.000 2.465 103 E HA 0.481 4.831 4.350 0.001 0.000 0.260 103 E C 0.494 177.124 176.600 0.050 0.000 0.980 103 E CA 0.236 56.660 56.400 0.040 0.000 0.927 103 E CB -0.474 29.247 29.700 0.035 0.000 0.934 103 E HN 1.054 nan 8.360 nan 0.000 0.459 104 K N -0.029 120.412 120.400 0.069 0.000 2.172 104 K HA 0.679 5.000 4.320 0.001 0.000 0.276 104 K C -0.144 176.523 176.600 0.112 0.000 1.013 104 K CA 0.125 56.465 56.287 0.087 0.000 0.913 104 K CB 0.557 33.114 32.500 0.095 0.000 1.055 104 K HN 1.609 nan 8.250 nan 0.000 0.461 105 Y N 1.075 121.448 120.300 0.121 0.000 2.364 105 Y HA 0.717 5.267 4.550 0.001 0.000 0.340 105 Y C -0.931 175.090 175.900 0.201 0.000 0.975 105 Y CA -1.556 56.628 58.100 0.139 0.000 1.089 105 Y CB 1.063 39.569 38.460 0.076 0.000 1.192 105 Y HN 0.889 nan 8.280 nan 0.000 0.454 106 Y N 3.019 123.388 120.300 0.115 0.000 2.570 106 Y HA 0.787 5.337 4.550 0.001 0.000 0.345 106 Y C -1.247 174.763 175.900 0.183 0.000 1.014 106 Y CA -1.872 56.301 58.100 0.122 0.000 1.063 106 Y CB 2.111 40.617 38.460 0.076 0.000 1.272 106 Y HN 0.887 nan 8.280 nan 0.000 0.477 107 L N 5.877 126.827 121.223 -0.454 0.000 2.516 107 L HA 0.596 4.937 4.340 0.001 0.000 0.267 107 L C -2.042 174.761 176.870 -0.113 0.000 0.957 107 L CA -0.579 54.215 54.840 -0.076 0.000 0.860 107 L CB 1.595 43.626 42.059 -0.047 0.000 1.265 107 L HN 0.654 nan 8.230 nan 0.000 0.403 108 R N 3.435 124.128 120.500 0.321 0.000 2.435 108 R HA 0.530 4.870 4.340 0.001 0.000 0.308 108 R C -1.068 175.411 176.300 0.298 0.000 0.975 108 R CA -0.341 55.974 56.100 0.360 0.000 0.867 108 R CB 1.604 32.246 30.300 0.570 0.000 1.171 108 R HN 0.827 nan 8.270 nan 0.000 0.470 109 S N 1.832 117.670 115.700 0.231 0.000 2.560 109 S HA 0.516 4.987 4.470 0.001 0.000 0.284 109 S C 0.188 174.880 174.600 0.153 0.000 1.327 109 S CA 0.076 58.391 58.200 0.192 0.000 1.055 109 S CB 0.714 64.050 63.200 0.226 0.000 0.868 109 S HN 0.510 nan 8.310 nan 0.000 0.506 110 L N 1.345 122.643 121.223 0.125 0.000 2.493 110 L HA 0.906 5.246 4.340 0.001 0.000 0.265 110 L C 0.446 177.359 176.870 0.071 0.000 0.954 110 L CA -0.797 54.101 54.840 0.098 0.000 0.844 110 L CB 0.578 42.709 42.059 0.121 0.000 1.302 110 L HN 0.943 nan 8.230 nan 0.000 0.405 111 G N 0.427 109.257 108.800 0.051 0.000 2.732 111 G HA2 0.516 4.476 3.960 0.001 0.000 0.244 111 G HA3 0.516 4.476 3.960 0.001 0.000 0.244 111 G C 0.946 175.868 174.900 0.036 0.000 1.226 111 G CA 1.295 46.419 45.100 0.039 0.000 0.860 111 G HN 1.957 nan 8.290 nan 0.000 0.583 112 E N -0.341 119.876 120.200 0.029 0.000 2.054 112 E HA -0.088 4.262 4.350 0.001 0.000 0.225 112 E C 1.482 178.097 176.600 0.026 0.000 1.048 112 E CA 2.173 58.587 56.400 0.024 0.000 0.899 112 E CB -1.695 28.017 29.700 0.019 0.000 0.801 112 E HN 1.224 nan 8.360 nan 0.000 0.495 113 D N 1.520 121.934 120.400 0.024 0.000 2.339 113 D HA 0.443 5.084 4.640 0.001 0.000 0.241 113 D C -1.701 174.618 176.300 0.032 0.000 1.183 113 D CA -0.732 53.284 54.000 0.026 0.000 0.859 113 D CB 0.662 41.475 40.800 0.022 0.000 1.067 113 D HN 0.225 nan 8.370 nan 0.000 0.484 114 P HA -0.026 nan 4.420 nan 0.000 0.219 114 P C 2.019 179.353 177.300 0.057 0.000 1.150 114 P CA 1.631 64.764 63.100 0.055 0.000 0.814 114 P CB 0.345 32.082 31.700 0.062 0.000 0.787 115 R N 0.078 120.606 120.500 0.045 0.000 2.200 115 R HA 0.153 4.493 4.340 0.001 0.000 0.208 115 R C 2.232 178.554 176.300 0.038 0.000 1.033 115 R CA 1.852 57.979 56.100 0.044 0.000 1.000 115 R CB -1.872 28.450 30.300 0.036 0.000 0.906 115 R HN 0.362 nan 8.270 nan 0.000 0.462 116 K N 1.430 121.848 120.400 0.030 0.000 2.108 116 K HA 0.098 4.418 4.320 0.001 0.000 0.204 116 K C 0.697 177.304 176.600 0.012 0.000 1.036 116 K CA 0.958 57.259 56.287 0.022 0.000 0.965 116 K CB -0.087 32.425 32.500 0.020 0.000 0.804 116 K HN 0.716 nan 8.250 nan 0.000 0.454 117 D N 0.152 120.556 120.400 0.007 0.000 2.272 117 D HA 0.427 5.068 4.640 0.001 0.000 0.247 117 D C 0.274 176.553 176.300 -0.035 0.000 0.990 117 D CA -0.383 53.608 54.000 -0.015 0.000 0.931 117 D CB 1.632 42.431 40.800 -0.002 0.000 1.195 117 D HN 0.224 nan 8.370 nan 0.000 0.477 118 V N -2.158 117.698 119.914 -0.097 0.000 3.083 118 V HA 0.640 4.760 4.120 0.001 0.000 0.306 118 V C 0.584 176.642 176.094 -0.060 0.000 1.077 118 V CA -1.051 61.157 62.300 -0.154 0.000 1.073 118 V CB 0.552 32.136 31.823 -0.399 0.000 1.081 118 V HN 0.792 nan 8.190 nan 0.000 0.474 119 A N 1.343 124.139 122.820 -0.041 0.000 2.407 119 A HA 0.557 4.877 4.320 0.001 0.000 0.248 119 A C 0.001 177.632 177.584 0.079 0.000 1.082 119 A CA 0.120 52.178 52.037 0.035 0.000 0.785 119 A CB 0.183 19.216 19.000 0.056 0.000 1.020 119 A HN 1.089 nan 8.150 nan 0.000 0.489 120 D N 0.631 121.110 120.400 0.131 0.000 2.548 120 D HA 0.298 4.939 4.640 0.001 0.000 0.214 120 D C 0.586 176.989 176.300 0.171 0.000 1.345 120 D CA 0.162 54.286 54.000 0.206 0.000 0.945 120 D CB 0.689 41.615 40.800 0.209 0.000 1.499 120 D HN 0.564 nan 8.370 nan 0.000 0.579 121 I N 4.371 125.064 120.570 0.205 0.000 2.335 121 I HA -0.189 3.981 4.170 0.001 0.000 0.251 121 I C 2.247 178.440 176.117 0.128 0.000 1.129 121 I CA 1.521 62.930 61.300 0.180 0.000 1.402 121 I CB -0.745 37.387 38.000 0.221 0.000 1.069 121 I HN 0.478 nan 8.210 nan 0.000 0.424 122 R N 0.884 121.453 120.500 0.115 0.000 2.081 122 R HA -0.135 4.205 4.340 0.001 0.000 0.235 122 R C 2.687 179.006 176.300 0.032 0.000 1.131 122 R CA 1.952 58.078 56.100 0.043 0.000 0.960 122 R CB -0.496 29.806 30.300 0.004 0.000 0.856 122 R HN 0.690 nan 8.270 nan 0.000 0.436 123 K N 1.221 121.649 120.400 0.047 0.000 2.103 123 K HA -0.111 4.209 4.320 0.001 0.000 0.204 123 K C 1.799 178.415 176.600 0.026 0.000 1.052 123 K CA 1.316 57.623 56.287 0.034 0.000 0.945 123 K CB -0.296 32.230 32.500 0.044 0.000 0.722 123 K HN 0.428 nan 8.250 nan 0.000 0.443 124 Q N -2.788 117.037 119.800 0.042 0.000 2.280 124 Q HA 0.320 4.661 4.340 0.001 0.000 0.228 124 Q C 0.424 176.420 176.000 -0.006 0.000 0.857 124 Q CA 0.445 56.262 55.803 0.023 0.000 0.939 124 Q CB 0.971 29.738 28.738 0.048 0.000 1.114 124 Q HN 0.601 nan 8.270 nan 0.000 0.514 125 F N 0.374 120.335 119.950 0.020 0.000 2.541 125 F HA 0.391 4.918 4.527 0.001 0.000 0.368 125 F C -2.255 173.544 175.800 -0.003 0.000 1.530 125 F CA -1.789 56.201 58.000 -0.017 0.000 1.102 125 F CB 0.419 39.471 39.000 0.087 0.000 1.382 125 F HN -0.105 nan 8.300 nan 0.000 0.541 126 P HA -0.236 nan 4.420 nan 0.000 0.216 126 P C 2.711 180.010 177.300 -0.001 0.000 1.167 126 P CA 3.298 66.393 63.100 -0.009 0.000 0.914 126 P CB 0.097 31.787 31.700 -0.018 0.000 0.793 127 L N -0.534 120.679 121.223 -0.016 0.000 1.956 127 L HA -0.225 4.116 4.340 0.001 0.000 0.216 127 L C 2.719 179.625 176.870 0.060 0.000 1.073 127 L CA 2.455 57.298 54.840 0.004 0.000 0.762 127 L CB -2.396 39.641 42.059 -0.036 0.000 0.889 127 L HN -0.033 nan 8.230 nan 0.000 0.433 128 L N -0.888 120.353 121.223 0.031 0.000 2.127 128 L HA -0.223 4.117 4.340 0.001 0.000 0.211 128 L C 2.979 180.062 176.870 0.356 0.000 1.089 128 L CA 1.578 56.521 54.840 0.172 0.000 0.757 128 L CB -0.642 41.352 42.059 -0.109 0.000 0.899 128 L HN 0.548 nan 8.230 nan 0.000 0.434 129 K N 0.890 121.381 120.400 0.153 0.000 2.044 129 K HA -0.179 4.141 4.320 0.001 0.000 0.210 129 K C 1.963 178.555 176.600 -0.014 0.000 1.049 129 K CA 1.772 58.086 56.287 0.045 0.000 0.927 129 K CB -0.834 31.658 32.500 -0.013 0.000 0.713 129 K HN 0.368 nan 8.250 nan 0.000 0.443 130 G N 0.928 109.739 108.800 0.018 0.000 2.516 130 G HA2 -0.231 3.730 3.960 0.001 0.000 0.221 130 G HA3 -0.231 3.730 3.960 0.001 0.000 0.221 130 G C 0.939 175.834 174.900 -0.009 0.000 1.107 130 G CA 1.067 46.160 45.100 -0.010 0.000 0.747 130 G HN 0.367 nan 8.290 nan 0.000 0.567 131 D N -0.796 119.646 120.400 0.070 0.000 2.333 131 D HA 0.138 4.779 4.640 0.001 0.000 0.208 131 D C 0.773 176.929 176.300 -0.241 0.000 0.984 131 D CA 0.096 54.092 54.000 -0.005 0.000 0.873 131 D CB 0.760 41.684 40.800 0.206 0.000 0.935 131 D HN 0.396 nan 8.370 nan 0.000 0.521 132 I N 0.560 120.959 120.570 -0.285 0.000 2.498 132 I HA 0.235 4.405 4.170 0.001 0.000 0.290 132 I C -1.247 174.585 176.117 -0.476 0.000 1.032 132 I CA -0.894 60.153 61.300 -0.421 0.000 1.073 132 I CB 1.340 39.045 38.000 -0.491 0.000 1.251 132 I HN -0.334 nan 8.210 nan 0.000 0.426 133 K N 7.665 127.836 120.400 -0.383 0.000 2.347 133 K HA 0.391 4.712 4.320 0.001 0.000 0.262 133 K C -1.076 175.361 176.600 -0.273 0.000 1.052 133 K CA -0.536 55.537 56.287 -0.356 0.000 0.946 133 K CB 0.545 32.893 32.500 -0.254 0.000 1.220 133 K HN 0.225 nan 8.250 nan 0.000 0.450 134 F N 2.959 122.796 119.950 -0.187 0.000 2.629 134 F HA 0.038 4.565 4.527 0.001 0.000 0.369 134 F C -1.526 174.091 175.800 -0.306 0.000 1.125 134 F CA -1.844 56.044 58.000 -0.187 0.000 1.330 134 F CB -0.491 38.430 39.000 -0.131 0.000 1.071 134 F HN 0.403 nan 8.300 nan 0.000 0.595 135 P HA 0.098 nan 4.420 nan 0.000 0.276 135 P C -0.764 176.091 177.300 -0.742 0.000 1.235 135 P CA -0.258 62.496 63.100 -0.577 0.000 0.772 135 P CB 0.345 31.577 31.700 -0.779 0.000 0.871 136 E N 2.134 121.882 120.200 -0.754 0.000 1.999 136 E HA 0.067 4.417 4.350 0.001 0.000 0.296 136 E C -0.325 175.918 176.600 -0.594 0.000 1.187 136 E CA 0.105 56.119 56.400 -0.643 0.000 1.229 136 E CB -0.488 28.958 29.700 -0.424 0.000 1.131 136 E HN 0.418 nan 8.360 nan 0.000 0.478 137 F N 1.017 120.680 119.950 -0.478 0.000 2.639 137 F HA 0.223 4.751 4.527 0.001 0.000 0.302 137 F C -0.054 175.543 175.800 -0.338 0.000 1.097 137 F CA -0.822 56.975 58.000 -0.339 0.000 1.294 137 F CB -0.088 38.657 39.000 -0.425 0.000 1.027 137 F HN 0.139 nan 8.300 nan 0.000 0.550 138 F N -2.288 117.437 119.950 -0.375 0.000 2.725 138 F HA 0.477 5.004 4.527 0.001 0.000 0.309 138 F C -0.791 174.871 175.800 -0.229 0.000 1.132 138 F CA -2.077 55.653 58.000 -0.449 0.000 0.957 138 F CB 0.746 39.093 39.000 -1.088 0.000 1.286 138 F HN -0.415 nan 8.300 nan 0.000 0.440 139 K N 0.768 121.182 120.400 0.023 0.000 2.355 139 K HA 0.365 4.685 4.320 0.001 0.000 0.270 139 K C 1.202 177.878 176.600 0.127 0.000 1.003 139 K CA 0.581 56.879 56.287 0.018 0.000 0.957 139 K CB 1.057 33.598 32.500 0.068 0.000 0.939 139 K HN 0.954 nan 8.250 nan 0.000 0.482 140 E N 3.271 123.494 120.200 0.038 0.000 2.130 140 E HA -0.250 4.101 4.350 0.001 0.000 0.196 140 E C 1.605 178.343 176.600 0.230 0.000 0.998 140 E CA 2.089 58.554 56.400 0.109 0.000 0.806 140 E CB -0.814 28.896 29.700 0.017 0.000 0.738 140 E HN 0.821 nan 8.360 nan 0.000 0.459 141 E N 0.136 120.444 120.200 0.179 0.000 2.204 141 E HA -0.248 4.102 4.350 0.001 0.000 0.195 141 E C 1.938 178.678 176.600 0.234 0.000 0.990 141 E CA 1.378 57.885 56.400 0.179 0.000 0.821 141 E CB -0.273 29.503 29.700 0.126 0.000 0.750 141 E HN 0.740 nan 8.360 nan 0.000 0.477 142 Q N 0.368 120.355 119.800 0.312 0.000 2.360 142 Q HA 0.148 4.489 4.340 0.001 0.000 0.202 142 Q C 0.205 176.453 176.000 0.413 0.000 0.915 142 Q CA -0.352 55.654 55.803 0.339 0.000 0.943 142 Q CB -0.145 28.841 28.738 0.413 0.000 1.064 142 Q HN 0.237 nan 8.270 nan 0.000 0.511 143 F N 0.371 120.546 119.950 0.375 0.000 2.628 143 F HA -0.069 4.459 4.527 0.001 0.000 0.362 143 F C 0.560 176.530 175.800 0.282 0.000 1.148 143 F CA 0.293 58.516 58.000 0.372 0.000 1.352 143 F CB 0.483 39.691 39.000 0.346 0.000 1.081 143 F HN 0.030 nan 8.300 nan 0.000 0.605 144 F N 3.012 122.360 119.950 -1.003 0.000 2.658 144 F HA 0.339 4.866 4.527 0.001 0.000 0.293 144 F C -0.083 175.105 175.800 -1.021 0.000 0.986 144 F CA 0.799 58.336 58.000 -0.771 0.000 1.182 144 F CB 0.268 39.037 39.000 -0.385 0.000 0.965 144 F HN 0.508 nan 8.300 nan 0.000 0.659 145 S N -0.162 114.764 115.700 -1.290 0.000 2.586 145 S HA 0.541 5.011 4.470 0.001 0.000 0.277 145 S C -1.599 172.998 174.600 -0.005 0.000 1.131 145 S CA -0.119 57.736 58.200 -0.574 0.000 0.848 145 S CB 0.719 63.779 63.200 -0.235 0.000 1.091 145 S HN 0.475 nan 8.310 nan 0.000 0.453 146 S N 1.726 117.580 115.700 0.257 0.000 2.532 146 S HA 0.854 5.324 4.470 0.001 0.000 0.299 146 S C -1.092 173.560 174.600 0.087 0.000 1.105 146 S CA -0.671 57.605 58.200 0.127 0.000 1.018 146 S CB 1.467 64.743 63.200 0.125 0.000 1.021 146 S HN 0.823 nan 8.310 nan 0.000 0.483 147 V N 3.009 122.932 119.914 0.015 0.000 2.656 147 V HA 0.485 4.605 4.120 0.001 0.000 0.307 147 V C -1.027 175.114 176.094 0.079 0.000 1.051 147 V CA -0.758 61.584 62.300 0.070 0.000 0.893 147 V CB 1.678 33.538 31.823 0.063 0.000 0.999 147 V HN 0.966 nan 8.190 nan 0.000 0.426 148 F N 4.587 124.588 119.950 0.086 0.000 2.411 148 F HA 0.501 5.028 4.527 0.001 0.000 0.355 148 F C 0.893 176.717 175.800 0.040 0.000 1.117 148 F CA -0.362 57.685 58.000 0.078 0.000 1.139 148 F CB 0.682 39.713 39.000 0.052 0.000 1.120 148 F HN 0.297 nan 8.300 nan 0.000 0.493 149 R N 7.482 128.184 120.500 0.337 0.000 2.352 149 R HA 0.421 4.761 4.340 0.001 0.000 0.304 149 R C -1.019 175.286 176.300 0.008 0.000 1.104 149 R CA -0.477 55.681 56.100 0.096 0.000 0.991 149 R CB 1.320 31.666 30.300 0.077 0.000 1.140 149 R HN 0.612 nan 8.270 nan 0.000 0.540 150 I N 1.904 122.403 120.570 -0.118 0.000 2.359 150 I HA 0.237 4.408 4.170 0.001 0.000 0.294 150 I C 0.476 176.392 176.117 -0.336 0.000 0.987 150 I CA -0.303 60.901 61.300 -0.159 0.000 1.225 150 I CB 1.861 39.825 38.000 -0.060 0.000 1.366 150 I HN 0.512 nan 8.210 nan 0.000 0.466 151 S N 4.382 119.970 115.700 -0.186 0.000 2.595 151 S HA 0.576 5.046 4.470 0.001 0.000 0.281 151 S C -0.659 174.007 174.600 0.111 0.000 1.117 151 S CA -0.614 57.543 58.200 -0.071 0.000 0.873 151 S CB 2.007 65.227 63.200 0.034 0.000 1.108 151 S HN 0.485 nan 8.310 nan 0.000 0.477 152 S N 2.936 118.737 115.700 0.168 0.000 2.610 152 S HA 0.569 5.039 4.470 0.001 0.000 0.273 152 S C -2.582 172.114 174.600 0.160 0.000 1.274 152 S CA -1.035 57.285 58.200 0.201 0.000 1.023 152 S CB 0.664 63.951 63.200 0.145 0.000 0.962 152 S HN 0.744 nan 8.310 nan 0.000 0.523 153 P HA 0.090 nan 4.420 nan 0.000 0.265 153 P C 0.819 178.173 177.300 0.091 0.000 1.187 153 P CA 0.764 63.936 63.100 0.120 0.000 0.766 153 P CB -0.003 31.770 31.700 0.121 0.000 0.820 154 G N -0.326 108.519 108.800 0.075 0.000 2.166 154 G HA2 -0.246 3.714 3.960 0.001 0.000 0.260 154 G HA3 -0.246 3.714 3.960 0.001 0.000 0.260 154 G C 0.320 175.258 174.900 0.064 0.000 0.986 154 G CA 0.211 45.349 45.100 0.064 0.000 0.683 154 G HN 0.823 nan 8.290 nan 0.000 0.527 155 L N -0.252 121.016 121.223 0.075 0.000 2.360 155 L HA 0.785 5.125 4.340 0.001 0.000 0.276 155 L C 0.787 177.677 176.870 0.034 0.000 1.121 155 L CA 0.107 54.989 54.840 0.070 0.000 0.845 155 L CB 0.600 42.729 42.059 0.117 0.000 1.143 155 L HN 0.406 nan 8.230 nan 0.000 0.452 156 Q N 3.622 123.428 119.800 0.010 0.000 2.509 156 Q HA 0.628 4.969 4.340 0.001 0.000 0.236 156 Q C -0.193 175.743 176.000 -0.107 0.000 1.073 156 Q CA -0.331 55.464 55.803 -0.013 0.000 0.867 156 Q CB 1.267 30.023 28.738 0.030 0.000 1.181 156 Q HN 0.958 nan 8.270 nan 0.000 0.526 157 L N 3.233 124.316 121.223 -0.233 0.000 2.369 157 L HA 0.235 4.575 4.340 0.001 0.000 0.279 157 L C 0.310 176.921 176.870 -0.433 0.000 1.108 157 L CA -0.627 53.851 54.840 -0.603 0.000 0.852 157 L CB -1.228 40.480 42.059 -0.584 0.000 1.169 157 L HN 0.767 nan 8.230 nan 0.000 0.452 158 W N 1.852 123.163 121.300 0.020 0.000 2.388 158 W HA 0.360 5.020 4.660 0.001 0.000 0.349 158 W C 0.464 177.025 176.519 0.069 0.000 1.254 158 W CA 0.093 57.458 57.345 0.033 0.000 1.380 158 W CB -0.831 28.638 29.460 0.016 0.000 1.224 158 W HN 0.667 nan 8.180 nan 0.000 0.613 159 T N 3.423 118.164 114.554 0.311 0.000 2.814 159 T HA 0.157 4.508 4.350 0.001 0.000 0.297 159 T C 0.046 174.921 174.700 0.292 0.000 0.956 159 T CA -0.131 62.084 62.100 0.192 0.000 1.123 159 T CB -0.396 68.602 68.868 0.215 0.000 0.902 159 T HN 0.587 nan 8.240 nan 0.000 0.528 160 H N 1.216 120.356 119.070 0.116 0.000 2.977 160 H HA 0.523 5.079 4.556 0.001 0.000 0.350 160 H C -1.388 173.995 175.328 0.092 0.000 1.238 160 H CA -1.089 55.035 56.048 0.128 0.000 1.124 160 H CB 1.091 30.885 29.762 0.053 0.000 1.866 160 H HN 0.644 nan 8.280 nan 0.000 0.550 161 Y N -0.280 120.135 120.300 0.191 0.000 2.587 161 Y HA 0.652 5.202 4.550 0.001 0.000 0.337 161 Y C -1.225 174.793 175.900 0.196 0.000 1.065 161 Y CA -0.990 57.157 58.100 0.079 0.000 1.126 161 Y CB 1.669 39.934 38.460 -0.325 0.000 1.279 161 Y HN 0.484 nan 8.280 nan 0.000 0.489 162 D N 0.662 121.218 120.400 0.260 0.000 2.477 162 D HA 0.200 4.841 4.640 0.001 0.000 0.234 162 D C 0.005 176.332 176.300 0.045 0.000 1.048 162 D CA -0.626 53.398 54.000 0.040 0.000 0.959 162 D CB 2.889 43.729 40.800 0.066 0.000 1.408 162 D HN 0.573 nan 8.370 nan 0.000 0.496 163 V N 0.223 120.079 119.914 -0.096 0.000 3.471 163 V HA 0.084 4.204 4.120 0.001 0.000 0.258 163 V C 0.302 176.343 176.094 -0.089 0.000 1.192 163 V CA 0.579 62.852 62.300 -0.046 0.000 1.116 163 V CB -0.048 31.753 31.823 -0.038 0.000 0.792 163 V HN 0.381 nan 8.190 nan 0.000 0.459 164 M N 1.065 120.524 119.600 -0.235 0.000 2.314 164 M HA 0.438 4.919 4.480 0.001 0.000 0.342 164 M C -0.298 175.864 176.300 -0.229 0.000 1.171 164 M CA -0.315 54.833 55.300 -0.254 0.000 1.098 164 M CB 0.370 32.722 32.600 -0.413 0.000 1.559 164 M HN 0.085 nan 8.290 nan 0.000 0.459 165 D N 2.105 122.217 120.400 -0.480 0.000 2.423 165 D HA 0.119 4.759 4.640 0.001 0.000 0.238 165 D C -0.330 175.533 176.300 -0.729 0.000 1.142 165 D CA 0.589 54.154 54.000 -0.725 0.000 0.884 165 D CB 0.628 40.763 40.800 -1.109 0.000 1.199 165 D HN 0.410 nan 8.370 nan 0.000 0.438 166 N N 1.389 119.805 118.700 -0.472 0.000 2.295 166 N HA 0.252 4.992 4.740 0.001 0.000 0.293 166 N C -1.766 173.800 175.510 0.093 0.000 1.040 166 N CA -0.598 52.329 53.050 -0.205 0.000 0.840 166 N CB 0.975 39.353 38.487 -0.182 0.000 1.468 166 N HN 0.046 nan 8.380 nan 0.000 0.478 167 L N 3.543 124.931 121.223 0.274 0.000 2.297 167 L HA 0.430 4.770 4.340 0.001 0.000 0.277 167 L C -0.784 176.123 176.870 0.060 0.000 1.040 167 L CA -0.817 54.202 54.840 0.298 0.000 0.867 167 L CB 0.382 42.706 42.059 0.441 0.000 1.244 167 L HN 0.520 nan 8.230 nan 0.000 0.433 168 L N 5.807 127.034 121.223 0.007 0.000 2.369 168 L HA 0.373 4.713 4.340 0.001 0.000 0.279 168 L C -0.244 176.643 176.870 0.028 0.000 1.108 168 L CA 0.531 55.360 54.840 -0.019 0.000 0.852 168 L CB 0.143 42.179 42.059 -0.037 0.000 1.169 168 L HN 0.374 nan 8.230 nan 0.000 0.452 169 I N 4.930 125.519 120.570 0.031 0.000 2.328 169 I HA 0.232 4.402 4.170 0.001 0.000 0.287 169 I C -0.231 175.907 176.117 0.036 0.000 1.012 169 I CA -0.755 60.571 61.300 0.043 0.000 1.195 169 I CB 1.370 39.407 38.000 0.061 0.000 1.350 169 I HN 0.558 nan 8.210 nan 0.000 0.464 170 Q N 5.322 125.139 119.800 0.027 0.000 2.323 170 Q HA 0.180 4.520 4.340 0.001 0.000 0.257 170 Q C 0.075 176.087 176.000 0.019 0.000 1.022 170 Q CA 0.189 56.007 55.803 0.025 0.000 0.919 170 Q CB 1.363 30.112 28.738 0.018 0.000 1.220 170 Q HN 0.618 nan 8.270 nan 0.000 0.427 171 V N 2.768 122.707 119.914 0.042 0.000 2.825 171 V HA 0.136 4.257 4.120 0.001 0.000 0.246 171 V C 0.268 176.391 176.094 0.048 0.000 1.068 171 V CA 1.216 63.531 62.300 0.026 0.000 1.088 171 V CB 0.584 32.448 31.823 0.067 0.000 0.733 171 V HN 0.744 nan 8.190 nan 0.000 0.468 172 T N -0.298 114.294 114.554 0.064 0.000 3.071 172 T HA 0.598 4.948 4.350 0.001 0.000 0.311 172 T C -0.247 174.446 174.700 -0.012 0.000 1.042 172 T CA 0.092 62.224 62.100 0.054 0.000 1.028 172 T CB 1.356 70.297 68.868 0.121 0.000 1.068 172 T HN 0.766 nan 8.240 nan 0.000 0.451 173 G N 1.568 110.375 108.800 0.011 0.000 2.731 173 G HA2 0.341 4.301 3.960 0.001 0.000 0.686 173 G HA3 0.341 4.301 3.960 0.001 0.000 0.686 173 G C -0.270 174.631 174.900 0.001 0.000 1.395 173 G CA -0.350 44.753 45.100 0.005 0.000 0.870 173 G HN 1.012 nan 8.290 nan 0.000 0.591 174 K N 0.575 120.986 120.400 0.018 0.000 2.219 174 K HA 0.793 5.113 4.320 0.001 0.000 0.258 174 K C 0.485 177.094 176.600 0.015 0.000 1.008 174 K CA 0.890 57.189 56.287 0.020 0.000 0.928 174 K CB 0.906 33.423 32.500 0.029 0.000 0.983 174 K HN 1.481 nan 8.250 nan 0.000 0.484 175 K N 0.722 121.133 120.400 0.019 0.000 2.571 175 K HA 0.313 4.633 4.320 0.001 0.000 0.252 175 K C -0.861 175.754 176.600 0.026 0.000 0.956 175 K CA -0.617 55.683 56.287 0.022 0.000 0.822 175 K CB 1.568 34.079 32.500 0.018 0.000 1.286 175 K HN 0.744 nan 8.250 nan 0.000 0.439 176 R N 2.397 122.914 120.500 0.029 0.000 2.543 176 R HA 0.691 5.031 4.340 0.001 0.000 0.268 176 R C -1.389 174.926 176.300 0.024 0.000 1.067 176 R CA -0.544 55.573 56.100 0.027 0.000 1.142 176 R CB 1.578 31.896 30.300 0.031 0.000 1.110 176 R HN 0.368 nan 8.270 nan 0.000 0.549 177 V N 3.913 123.836 119.914 0.015 0.000 2.882 177 V HA 0.468 4.589 4.120 0.001 0.000 0.295 177 V C -1.748 174.333 176.094 -0.022 0.000 1.273 177 V CA -0.627 61.679 62.300 0.010 0.000 0.949 177 V CB 1.795 33.630 31.823 0.021 0.000 1.071 177 V HN 0.662 nan 8.190 nan 0.000 0.432 178 V N 7.313 127.195 119.914 -0.054 0.000 2.864 178 V HA 0.928 5.048 4.120 0.001 0.000 0.314 178 V C -1.425 174.525 176.094 -0.240 0.000 1.073 178 V CA -0.424 61.777 62.300 -0.164 0.000 0.956 178 V CB 1.953 33.646 31.823 -0.216 0.000 1.023 178 V HN 0.996 nan 8.190 nan 0.000 0.435 179 L N 4.491 125.495 121.223 -0.366 0.000 2.341 179 L HA 0.792 5.133 4.340 0.001 0.000 0.254 179 L C -1.155 175.429 176.870 -0.477 0.000 1.040 179 L CA -0.184 54.519 54.840 -0.228 0.000 0.837 179 L CB 2.182 44.254 42.059 0.022 0.000 1.425 179 L HN 0.693 nan 8.230 nan 0.000 0.414 180 F N -1.186 119.043 119.950 0.465 0.000 2.591 180 F HA 0.480 5.007 4.527 0.001 0.000 0.309 180 F C 0.372 176.287 175.800 0.192 0.000 1.098 180 F CA -0.875 57.350 58.000 0.376 0.000 0.937 180 F CB 2.029 41.135 39.000 0.176 0.000 1.250 180 F HN 0.301 nan 8.300 nan 0.000 0.447 181 S N 3.937 119.685 115.700 0.081 0.000 2.573 181 S HA 0.038 4.508 4.470 0.001 0.000 0.297 181 S C -1.148 173.222 174.600 -0.384 0.000 1.280 181 S CA -0.900 56.903 58.200 -0.662 0.000 1.061 181 S CB 0.634 63.709 63.200 -0.209 0.000 0.812 181 S HN 0.473 nan 8.310 nan 0.000 0.500 182 P HA -0.204 nan 4.420 nan 0.000 0.216 182 P C 1.062 178.299 177.300 -0.105 0.000 1.154 182 P CA 1.510 64.318 63.100 -0.486 0.000 0.865 182 P CB -0.010 31.288 31.700 -0.670 0.000 0.789 183 R N -0.313 120.064 120.500 -0.205 0.000 2.152 183 R HA -0.101 4.239 4.340 0.001 0.000 0.232 183 R C 1.150 177.426 176.300 -0.040 0.000 1.117 183 R CA 1.152 57.164 56.100 -0.147 0.000 0.981 183 R CB -0.930 29.281 30.300 -0.149 0.000 0.870 183 R HN 0.192 nan 8.270 nan 0.000 0.451 184 D N 0.777 121.210 120.400 0.055 0.000 2.403 184 D HA 0.007 4.647 4.640 0.001 0.000 0.260 184 D C 1.166 177.393 176.300 -0.120 0.000 1.243 184 D CA 0.231 54.304 54.000 0.123 0.000 0.918 184 D CB 0.078 40.952 40.800 0.123 0.000 0.939 184 D HN 0.242 nan 8.370 nan 0.000 0.507 185 A N 0.748 123.510 122.820 -0.098 0.000 1.902 185 A HA -0.247 4.073 4.320 0.001 0.000 0.217 185 A C 2.162 179.580 177.584 -0.277 0.000 1.181 185 A CA 1.186 53.142 52.037 -0.134 0.000 0.623 185 A CB -0.355 18.635 19.000 -0.018 0.000 0.818 185 A HN 0.381 nan 8.150 nan 0.000 0.443 186 Q N -1.141 118.428 119.800 -0.384 0.000 2.096 186 Q HA -0.237 4.104 4.340 0.001 0.000 0.204 186 Q C 1.615 177.244 176.000 -0.619 0.000 0.982 186 Q CA 1.959 57.426 55.803 -0.560 0.000 0.850 186 Q CB -0.765 27.511 28.738 -0.769 0.000 0.901 186 Q HN 0.760 nan 8.270 nan 0.000 0.422 187 Y N 0.516 120.661 120.300 -0.259 0.000 2.546 187 Y HA 0.156 4.706 4.550 0.001 0.000 0.287 187 Y C 2.420 178.230 175.900 -0.150 0.000 1.158 187 Y CA 0.892 58.863 58.100 -0.214 0.000 1.307 187 Y CB -0.380 37.978 38.460 -0.171 0.000 1.036 187 Y HN 0.191 nan 8.280 nan 0.000 0.532 188 L N -2.437 118.687 121.223 -0.166 0.000 2.585 188 L HA 0.230 4.570 4.340 0.001 0.000 0.226 188 L C 0.341 177.272 176.870 0.102 0.000 1.113 188 L CA 0.043 54.770 54.840 -0.188 0.000 0.876 188 L CB -1.677 40.030 42.059 -0.587 0.000 1.072 188 L HN 0.353 nan 8.230 nan 0.000 0.468 189 Y N -1.693 118.512 120.300 -0.159 0.000 2.987 189 Y HA -0.059 4.491 4.550 0.001 0.000 0.177 189 Y C 0.318 176.177 175.900 -0.068 0.000 1.560 189 Y CA -0.608 57.445 58.100 -0.078 0.000 0.893 189 Y CB -2.156 36.297 38.460 -0.013 0.000 1.372 189 Y HN 0.293 nan 8.280 nan 0.000 0.397 190 L N 1.477 122.722 121.223 0.036 0.000 2.369 190 L HA 0.396 4.736 4.340 0.001 0.000 0.279 190 L C 0.801 177.712 176.870 0.068 0.000 1.108 190 L CA -0.035 54.848 54.840 0.072 0.000 0.852 190 L CB 0.623 42.746 42.059 0.107 0.000 1.169 190 L HN 0.357 nan 8.230 nan 0.000 0.452 191 K N 3.291 123.727 120.400 0.060 0.000 2.231 191 K HA 0.616 4.936 4.320 0.001 0.000 0.255 191 K C 0.965 177.577 176.600 0.020 0.000 1.108 191 K CA 0.069 56.371 56.287 0.026 0.000 0.997 191 K CB -0.247 32.250 32.500 -0.006 0.000 1.549 191 K HN 1.014 nan 8.250 nan 0.000 0.419 192 G N 0.824 109.650 108.800 0.044 0.000 2.543 192 G HA2 -0.359 3.602 3.960 0.001 0.000 0.286 192 G HA3 -0.359 3.602 3.960 0.001 0.000 0.286 192 G C 1.397 176.376 174.900 0.130 0.000 1.153 192 G CA 1.690 46.818 45.100 0.048 0.000 0.968 192 G HN 1.758 nan 8.290 nan 0.000 0.544 193 T N -1.361 113.205 114.554 0.019 0.000 3.054 193 T HA 0.673 5.023 4.350 0.001 0.000 0.255 193 T C 0.819 175.566 174.700 0.078 0.000 1.035 193 T CA 1.773 63.834 62.100 -0.065 0.000 0.941 193 T CB 0.144 68.642 68.868 -0.617 0.000 1.026 193 T HN 1.658 nan 8.240 nan 0.000 0.533 194 K N 0.832 121.277 120.400 0.074 0.000 2.118 194 K HA 0.784 5.104 4.320 0.001 0.000 0.254 194 K C -0.173 176.492 176.600 0.109 0.000 0.961 194 K CA -0.755 55.598 56.287 0.109 0.000 0.876 194 K CB 1.560 34.011 32.500 -0.083 0.000 1.077 194 K HN 0.237 nan 8.250 nan 0.000 0.440 195 S N 0.087 115.859 115.700 0.119 0.000 2.509 195 S HA 0.478 4.949 4.470 0.001 0.000 0.297 195 S C 1.358 175.934 174.600 -0.040 0.000 1.118 195 S CA 0.530 58.749 58.200 0.032 0.000 1.074 195 S CB 1.167 64.352 63.200 -0.026 0.000 1.038 195 S HN 0.953 nan 8.310 nan 0.000 0.498 196 E N 2.632 122.778 120.200 -0.090 0.000 2.338 196 E HA 0.038 4.388 4.350 0.001 0.000 0.197 196 E C 0.602 176.990 176.600 -0.353 0.000 1.007 196 E CA 1.212 57.519 56.400 -0.156 0.000 0.849 196 E CB -0.383 29.277 29.700 -0.066 0.000 0.774 196 E HN 0.559 nan 8.360 nan 0.000 0.506 197 V N 2.946 122.587 119.914 -0.456 0.000 2.267 197 V HA 0.083 4.204 4.120 0.001 0.000 0.254 197 V C 1.373 177.342 176.094 -0.209 0.000 1.144 197 V CA -0.339 61.623 62.300 -0.564 0.000 0.992 197 V CB 0.352 31.802 31.823 -0.622 0.000 1.199 197 V HN 0.408 nan 8.190 nan 0.000 0.493 198 L N 2.661 123.819 121.223 -0.107 0.000 1.970 198 L HA -0.080 4.261 4.340 0.001 0.000 0.212 198 L C 1.641 178.531 176.870 0.033 0.000 1.071 198 L CA 1.697 56.551 54.840 0.024 0.000 0.751 198 L CB -0.741 41.357 42.059 0.064 0.000 0.889 198 L HN 0.851 nan 8.230 nan 0.000 0.432 199 N N 0.515 119.225 118.700 0.017 0.000 2.415 199 N HA 0.071 4.811 4.740 0.001 0.000 0.250 199 N C 0.924 176.447 175.510 0.022 0.000 1.127 199 N CA 0.522 53.590 53.050 0.031 0.000 0.945 199 N CB 1.572 40.082 38.487 0.038 0.000 1.196 199 N HN 0.124 nan 8.380 nan 0.000 0.499 200 I N 1.460 122.057 120.570 0.044 0.000 2.676 200 I HA -0.128 4.043 4.170 0.001 0.000 0.259 200 I C 1.708 177.864 176.117 0.065 0.000 1.194 200 I CA 1.117 62.456 61.300 0.065 0.000 1.473 200 I CB -0.559 37.512 38.000 0.117 0.000 1.096 200 I HN 0.551 nan 8.210 nan 0.000 0.443 201 D N 1.149 121.583 120.400 0.055 0.000 2.146 201 D HA 0.051 4.691 4.640 0.001 0.000 0.209 201 D C 1.349 177.681 176.300 0.053 0.000 0.973 201 D CA 1.675 55.709 54.000 0.057 0.000 0.860 201 D CB -0.393 40.440 40.800 0.054 0.000 1.015 201 D HN 0.672 nan 8.370 nan 0.000 0.465 202 N N 2.543 121.270 118.700 0.045 0.000 3.044 202 N HA 0.273 5.013 4.740 0.001 0.000 0.254 202 N C -2.656 172.879 175.510 0.041 0.000 1.253 202 N CA -1.239 51.836 53.050 0.042 0.000 0.944 202 N CB 0.324 38.834 38.487 0.039 0.000 1.217 202 N HN -0.005 nan 8.380 nan 0.000 0.498 203 P HA 0.244 nan 4.420 nan 0.000 0.276 203 P C -0.145 177.200 177.300 0.074 0.000 1.230 203 P CA 0.283 63.406 63.100 0.039 0.000 0.776 203 P CB 0.371 32.077 31.700 0.010 0.000 0.888 204 D N 4.206 124.680 120.400 0.123 0.000 2.482 204 D HA -0.007 4.633 4.640 0.001 0.000 0.244 204 D C 1.449 177.825 176.300 0.126 0.000 1.242 204 D CA -0.387 53.680 54.000 0.112 0.000 1.097 204 D CB -0.355 40.509 40.800 0.107 0.000 1.109 204 D HN 0.351 nan 8.370 nan 0.000 0.510 205 L N 0.828 122.098 121.223 0.078 0.000 2.263 205 L HA -0.132 4.208 4.340 0.001 0.000 0.216 205 L C 2.665 179.543 176.870 0.013 0.000 1.111 205 L CA 2.265 57.145 54.840 0.066 0.000 0.773 205 L CB -1.159 40.929 42.059 0.048 0.000 0.906 205 L HN 0.564 nan 8.230 nan 0.000 0.439 206 A N 0.852 123.658 122.820 -0.024 0.000 1.837 206 A HA -0.284 4.036 4.320 0.001 0.000 0.216 206 A C 2.215 179.694 177.584 -0.175 0.000 1.210 206 A CA 2.317 54.308 52.037 -0.076 0.000 0.632 206 A CB -0.544 18.411 19.000 -0.075 0.000 0.843 206 A HN 0.497 nan 8.150 nan 0.000 0.448 207 K N -1.680 118.505 120.400 -0.360 0.000 2.147 207 K HA -0.113 4.207 4.320 0.001 0.000 0.205 207 K C -0.506 175.572 176.600 -0.870 0.000 1.049 207 K CA 1.273 57.101 56.287 -0.766 0.000 0.936 207 K CB -0.230 31.469 32.500 -1.335 0.000 0.722 207 K HN 0.698 nan 8.250 nan 0.000 0.446 208 Y N -0.003 120.180 120.300 -0.196 0.000 2.681 208 Y HA 0.227 4.777 4.550 0.001 0.000 0.347 208 Y C -2.095 173.788 175.900 -0.029 0.000 1.029 208 Y CA -2.426 55.469 58.100 -0.342 0.000 1.279 208 Y CB 1.041 39.002 38.460 -0.831 0.000 1.096 208 Y HN -0.087 nan 8.280 nan 0.000 0.580 209 P HA -0.106 nan 4.420 nan 0.000 0.226 209 P C 0.824 178.257 177.300 0.222 0.000 1.153 209 P CA 1.103 64.307 63.100 0.173 0.000 0.777 209 P CB 0.624 32.404 31.700 0.133 0.000 0.794 210 L N -2.056 119.400 121.223 0.387 0.000 2.354 210 L HA 0.090 4.431 4.340 0.001 0.000 0.212 210 L C 3.124 180.175 176.870 0.303 0.000 1.091 210 L CA 0.795 55.847 54.840 0.354 0.000 0.828 210 L CB -1.543 40.693 42.059 0.295 0.000 0.973 210 L HN -0.165 nan 8.230 nan 0.000 0.461 211 F N 0.299 120.423 119.950 0.290 0.000 2.323 211 F HA -0.262 4.266 4.527 0.001 0.000 0.301 211 F C 2.514 178.313 175.800 -0.002 0.000 1.060 211 F CA 1.920 59.968 58.000 0.079 0.000 1.398 211 F CB -1.580 37.404 39.000 -0.027 0.000 1.075 211 F HN 0.357 nan 8.300 nan 0.000 0.540 212 S N 0.058 115.772 115.700 0.024 0.000 2.355 212 S HA -0.002 4.469 4.470 0.001 0.000 0.222 212 S C 2.073 176.611 174.600 -0.105 0.000 1.031 212 S CA 1.303 59.493 58.200 -0.016 0.000 0.993 212 S CB -1.203 62.003 63.200 0.010 0.000 0.859 212 S HN 0.970 nan 8.310 nan 0.000 0.453 213 K N 1.051 121.332 120.400 -0.199 0.000 2.643 213 K HA 0.541 4.861 4.320 0.001 0.000 0.193 213 K C 0.625 176.801 176.600 -0.706 0.000 1.027 213 K CA 0.799 56.804 56.287 -0.471 0.000 1.033 213 K CB -1.299 30.831 32.500 -0.616 0.000 0.827 213 K HN 0.670 nan 8.250 nan 0.000 0.500 214 A N 1.082 123.674 122.820 -0.379 0.000 2.280 214 A HA 0.607 4.927 4.320 0.001 0.000 0.320 214 A C 0.590 178.193 177.584 0.031 0.000 1.366 214 A CA -0.199 51.704 52.037 -0.225 0.000 0.938 214 A CB -0.131 18.725 19.000 -0.241 0.000 1.157 214 A HN 0.796 nan 8.150 nan 0.000 0.536 215 R N 2.741 123.276 120.500 0.058 0.000 2.404 215 R HA 0.419 4.759 4.340 0.001 0.000 0.315 215 R C 0.294 176.729 176.300 0.225 0.000 1.032 215 R CA 0.374 56.525 56.100 0.085 0.000 0.992 215 R CB -0.474 29.843 30.300 0.029 0.000 0.959 215 R HN 0.985 nan 8.270 nan 0.000 0.428 216 R N 2.370 122.915 120.500 0.076 0.000 2.288 216 R HA 0.407 4.747 4.340 0.001 0.000 0.326 216 R C -1.276 174.879 176.300 -0.242 0.000 0.959 216 R CA -0.628 55.433 56.100 -0.066 0.000 0.834 216 R CB 0.565 30.839 30.300 -0.044 0.000 1.157 216 R HN 0.617 nan 8.270 nan 0.000 0.470 217 Y N 1.482 121.647 120.300 -0.226 0.000 2.326 217 Y HA 0.178 4.728 4.550 0.001 0.000 0.333 217 Y C 0.489 176.259 175.900 -0.216 0.000 1.240 217 Y CA -0.014 57.997 58.100 -0.149 0.000 1.365 217 Y CB 1.151 39.573 38.460 -0.064 0.000 1.289 217 Y HN 0.640 nan 8.280 nan 0.000 0.548 218 E N 1.700 121.913 120.200 0.023 0.000 2.304 218 E HA 0.555 4.906 4.350 0.001 0.000 0.277 218 E C -1.682 174.947 176.600 0.049 0.000 0.898 218 E CA -0.656 55.738 56.400 -0.010 0.000 0.764 218 E CB 1.169 30.842 29.700 -0.045 0.000 1.216 218 E HN 0.786 nan 8.360 nan 0.000 0.419 219 C N 0.720 120.037 119.300 0.028 0.000 3.236 219 C HA 0.898 5.358 4.460 0.001 0.000 0.312 219 C C -0.748 174.258 174.990 0.027 0.000 1.374 219 C CA -0.682 58.355 59.018 0.032 0.000 1.455 219 C CB 1.526 29.277 27.740 0.019 0.000 1.834 219 C HN 0.541 nan 8.230 nan 0.000 0.460 220 S N 0.804 116.520 115.700 0.028 0.000 2.594 220 S HA 0.712 5.182 4.470 0.001 0.000 0.296 220 S C -1.145 173.468 174.600 0.023 0.000 1.124 220 S CA -0.294 57.922 58.200 0.026 0.000 1.011 220 S CB 1.085 64.303 63.200 0.030 0.000 1.016 220 S HN 0.632 nan 8.310 nan 0.000 0.485 221 L N 3.941 125.177 121.223 0.021 0.000 2.276 221 L HA 0.458 4.798 4.340 0.001 0.000 0.286 221 L C 0.577 177.458 176.870 0.018 0.000 1.061 221 L CA 0.094 54.945 54.840 0.019 0.000 0.807 221 L CB 0.610 42.680 42.059 0.018 0.000 1.177 221 L HN 0.556 nan 8.230 nan 0.000 0.429 222 E N 1.794 122.004 120.200 0.017 0.000 2.248 222 E HA 0.493 4.843 4.350 0.001 0.000 0.272 222 E C -0.270 176.337 176.600 0.012 0.000 1.008 222 E CA -0.835 55.574 56.400 0.016 0.000 0.856 222 E CB 1.460 31.169 29.700 0.015 0.000 1.120 222 E HN 0.611 nan 8.360 nan 0.000 0.397 223 A N 0.821 123.648 122.820 0.012 0.000 2.591 223 A HA 0.282 4.602 4.320 0.001 0.000 0.244 223 A C 1.279 178.860 177.584 -0.004 0.000 1.031 223 A CA 1.287 53.328 52.037 0.007 0.000 0.767 223 A CB -0.695 18.312 19.000 0.012 0.000 0.942 223 A HN 0.824 nan 8.150 nan 0.000 0.514 224 G N 2.220 111.012 108.800 -0.014 0.000 2.279 224 G HA2 -0.197 3.764 3.960 0.001 0.000 0.223 224 G HA3 -0.197 3.764 3.960 0.001 0.000 0.223 224 G C 0.044 174.939 174.900 -0.009 0.000 1.015 224 G CA 0.263 45.348 45.100 -0.024 0.000 0.621 224 G HN 0.839 nan 8.290 nan 0.000 0.506 225 D N 0.434 120.837 120.400 0.004 0.000 2.400 225 D HA 0.468 5.108 4.640 0.001 0.000 0.238 225 D C 0.317 176.633 176.300 0.026 0.000 1.157 225 D CA 0.448 54.458 54.000 0.017 0.000 0.889 225 D CB 1.768 42.580 40.800 0.019 0.000 1.199 225 D HN 0.298 nan 8.370 nan 0.000 0.436 226 V N 2.442 122.381 119.914 0.042 0.000 2.577 226 V HA 0.220 4.340 4.120 0.001 0.000 0.303 226 V C -0.500 175.639 176.094 0.074 0.000 1.042 226 V CA -0.902 61.437 62.300 0.064 0.000 0.872 226 V CB 1.903 33.781 31.823 0.093 0.000 0.998 226 V HN 0.286 nan 8.190 nan 0.000 0.423 227 L N 5.782 127.044 121.223 0.064 0.000 2.272 227 L HA 0.610 4.950 4.340 0.001 0.000 0.289 227 L C -0.732 176.200 176.870 0.102 0.000 1.032 227 L CA -0.147 54.723 54.840 0.051 0.000 0.810 227 L CB 0.994 43.044 42.059 -0.015 0.000 1.205 227 L HN 0.575 nan 8.230 nan 0.000 0.422 228 F N 6.728 126.671 119.950 -0.012 0.000 2.427 228 F HA 0.574 5.102 4.527 0.001 0.000 0.352 228 F C -0.473 175.251 175.800 -0.126 0.000 1.100 228 F CA -0.629 57.384 58.000 0.022 0.000 1.191 228 F CB 0.472 39.554 39.000 0.135 0.000 1.128 228 F HN 0.372 nan 8.300 nan 0.000 0.533 229 I N 8.487 128.541 120.570 -0.860 0.000 2.437 229 I HA 0.294 4.465 4.170 0.001 0.000 0.279 229 I C -2.412 173.011 176.117 -1.156 0.000 1.028 229 I CA -2.195 58.532 61.300 -0.956 0.000 1.142 229 I CB 1.208 38.839 38.000 -0.614 0.000 1.266 229 I HN 0.434 nan 8.210 nan 0.000 0.461 230 P HA 0.035 nan 4.420 nan 0.000 0.266 230 P C 0.066 177.197 177.300 -0.282 0.000 1.195 230 P CA -0.184 62.428 63.100 -0.813 0.000 0.768 230 P CB 0.556 31.955 31.700 -0.501 0.000 0.838 231 A N 3.369 126.036 122.820 -0.254 0.000 2.616 231 A HA 0.084 4.404 4.320 0.001 0.000 0.234 231 A C 0.786 178.332 177.584 -0.064 0.000 1.024 231 A CA 0.599 52.554 52.037 -0.137 0.000 0.758 231 A CB -1.012 17.904 19.000 -0.141 0.000 0.939 231 A HN 0.617 nan 8.150 nan 0.000 0.510 232 L N -0.365 120.821 121.223 -0.062 0.000 4.126 232 L HA -0.142 4.199 4.340 0.001 0.000 0.410 232 L C -0.218 176.361 176.870 -0.485 0.000 0.804 232 L CA 1.016 55.686 54.840 -0.283 0.000 2.157 232 L CB -2.177 39.656 42.059 -0.377 0.000 1.460 232 L HN 0.843 nan 8.230 nan 0.000 0.573 233 W N 0.168 121.285 121.300 -0.305 0.000 2.315 233 W HA 0.546 5.206 4.660 0.001 0.000 0.316 233 W C 0.603 177.099 176.519 -0.037 0.000 1.211 233 W CA -0.209 56.995 57.345 -0.234 0.000 1.201 233 W CB 0.433 29.755 29.460 -0.231 0.000 1.184 233 W HN -0.148 nan 8.180 nan 0.000 0.544 234 F N 4.450 124.624 119.950 0.373 0.000 2.399 234 F HA 0.265 4.792 4.527 0.001 0.000 0.342 234 F C 0.910 176.951 175.800 0.402 0.000 1.106 234 F CA -0.231 58.006 58.000 0.396 0.000 1.196 234 F CB 0.531 39.784 39.000 0.420 0.000 1.163 234 F HN 0.255 nan 8.300 nan 0.000 0.547 235 H N 0.470 119.673 119.070 0.222 0.000 2.996 235 H HA 0.424 4.980 4.556 0.001 0.000 0.368 235 H C -1.994 173.319 175.328 -0.025 0.000 1.185 235 H CA -1.498 54.577 56.048 0.044 0.000 1.160 235 H CB 1.582 31.325 29.762 -0.031 0.000 1.820 235 H HN 0.617 nan 8.280 nan 0.000 0.547 236 N N 1.534 120.255 118.700 0.034 0.000 2.410 236 N HA 0.407 5.147 4.740 0.001 0.000 0.287 236 N C -1.308 174.209 175.510 0.012 0.000 1.044 236 N CA -0.674 52.372 53.050 -0.006 0.000 0.881 236 N CB 1.867 40.393 38.487 0.066 0.000 1.405 236 N HN 0.630 nan 8.380 nan 0.000 0.490 237 V N 1.765 121.679 119.914 0.000 0.000 2.459 237 V HA 0.677 4.797 4.120 0.001 0.000 0.295 237 V C -0.209 175.898 176.094 0.022 0.000 1.029 237 V CA -0.570 61.749 62.300 0.031 0.000 0.874 237 V CB 1.081 32.947 31.823 0.070 0.000 0.985 237 V HN 0.578 nan 8.190 nan 0.000 0.438 238 I N 3.548 124.137 120.570 0.032 0.000 2.493 238 I HA 0.275 4.445 4.170 0.001 0.000 0.279 238 I C 0.343 176.484 176.117 0.041 0.000 1.045 238 I CA -0.264 61.057 61.300 0.035 0.000 1.106 238 I CB 1.849 39.869 38.000 0.034 0.000 1.216 238 I HN 0.739 nan 8.210 nan 0.000 0.459 239 S N 4.654 120.383 115.700 0.048 0.000 2.506 239 S HA 0.069 4.540 4.470 0.001 0.000 0.291 239 S C 1.209 175.839 174.600 0.051 0.000 1.230 239 S CA 0.057 58.283 58.200 0.043 0.000 1.107 239 S CB 0.264 63.492 63.200 0.046 0.000 0.942 239 S HN 0.598 nan 8.310 nan 0.000 0.502 240 E N 3.609 123.836 120.200 0.045 0.000 2.021 240 E HA 0.019 4.369 4.350 0.001 0.000 0.189 240 E C 1.202 177.840 176.600 0.064 0.000 0.980 240 E CA 1.085 57.515 56.400 0.051 0.000 0.803 240 E CB -0.168 29.558 29.700 0.044 0.000 0.766 240 E HN 0.837 nan 8.360 nan 0.000 0.449 241 E N 1.271 121.510 120.200 0.064 0.000 2.267 241 E HA 0.329 4.679 4.350 0.001 0.000 0.258 241 E C -0.577 176.097 176.600 0.122 0.000 1.074 241 E CA -0.669 55.789 56.400 0.097 0.000 0.915 241 E CB 0.230 29.984 29.700 0.090 0.000 1.186 241 E HN 0.144 nan 8.360 nan 0.000 0.439 242 F N 0.136 120.107 119.950 0.035 0.000 2.490 242 F HA 0.539 5.066 4.527 0.001 0.000 0.336 242 F C 0.802 176.632 175.800 0.050 0.000 1.178 242 F CA 0.951 58.972 58.000 0.034 0.000 1.301 242 F CB 0.623 39.636 39.000 0.022 0.000 1.175 242 F HN 0.720 nan 8.300 nan 0.000 0.593 243 G N 2.546 110.570 108.800 -1.293 0.000 2.355 243 G HA2 0.460 4.420 3.960 0.001 0.000 0.296 243 G HA3 0.460 4.420 3.960 0.001 0.000 0.296 243 G C -2.177 172.294 174.900 -0.716 0.000 1.507 243 G CA -0.329 44.234 45.100 -0.895 0.000 0.823 243 G HN 1.349 nan 8.290 nan 0.000 0.569 244 V N -0.212 119.528 119.914 -0.290 0.000 2.513 244 V HA 1.001 5.122 4.120 0.001 0.000 0.299 244 V C 0.375 176.549 176.094 0.133 0.000 1.035 244 V CA 0.446 62.752 62.300 0.010 0.000 0.889 244 V CB 1.388 33.367 31.823 0.260 0.000 0.988 244 V HN 1.805 nan 8.190 nan 0.000 0.440 245 G N 2.950 111.835 108.800 0.142 0.000 2.537 245 G HA2 0.712 4.673 3.960 0.001 0.000 0.308 245 G HA3 0.712 4.673 3.960 0.001 0.000 0.308 245 G C -1.066 173.914 174.900 0.132 0.000 1.237 245 G CA -0.354 44.818 45.100 0.120 0.000 0.968 245 G HN 1.765 nan 8.290 nan 0.000 0.481 246 V N 1.005 120.959 119.914 0.067 0.000 2.735 246 V HA 0.779 4.900 4.120 0.001 0.000 0.310 246 V C -1.189 174.895 176.094 -0.018 0.000 1.061 246 V CA -1.053 61.246 62.300 -0.001 0.000 0.913 246 V CB 1.848 33.659 31.823 -0.020 0.000 1.005 246 V HN 1.007 nan 8.190 nan 0.000 0.428 247 N N 5.760 124.406 118.700 -0.089 0.000 2.292 247 N HA 0.586 5.326 4.740 0.001 0.000 0.303 247 N C -1.361 173.963 175.510 -0.310 0.000 1.140 247 N CA -0.719 52.210 53.050 -0.201 0.000 0.788 247 N CB 2.505 40.818 38.487 -0.290 0.000 1.361 247 N HN 0.736 nan 8.380 nan 0.000 0.489 248 I N 0.956 121.342 120.570 -0.307 0.000 2.447 248 I HA 0.364 4.534 4.170 0.001 0.000 0.287 248 I C -0.847 175.155 176.117 -0.192 0.000 1.023 248 I CA -0.786 60.384 61.300 -0.216 0.000 1.083 248 I CB 1.041 38.980 38.000 -0.100 0.000 1.245 248 I HN 0.290 nan 8.210 nan 0.000 0.434 249 F N 4.885 124.852 119.950 0.029 0.000 2.379 249 F HA 0.544 5.071 4.527 0.001 0.000 0.332 249 F C -0.137 175.637 175.800 -0.045 0.000 1.096 249 F CA -0.353 57.624 58.000 -0.037 0.000 1.105 249 F CB 1.224 40.231 39.000 0.011 0.000 1.189 249 F HN 0.543 nan 8.300 nan 0.000 0.515 250 W N 0.698 121.927 121.300 -0.118 0.000 3.296 250 W HA 0.695 5.355 4.660 0.001 0.000 0.314 250 W C -1.212 175.238 176.519 -0.115 0.000 1.238 250 W CA -1.660 55.522 57.345 -0.272 0.000 1.193 250 W CB 0.327 29.254 29.460 -0.889 0.000 1.383 250 W HN 0.678 nan 8.180 nan 0.000 0.545 251 K N 1.363 121.776 120.400 0.022 0.000 2.412 251 K HA 0.116 4.436 4.320 0.001 0.000 0.284 251 K C 0.026 176.775 176.600 0.248 0.000 1.046 251 K CA 0.705 56.944 56.287 -0.079 0.000 0.999 251 K CB 0.028 32.376 32.500 -0.254 0.000 0.941 251 K HN 0.923 nan 8.250 nan 0.000 0.474 252 H N 1.619 120.807 119.070 0.197 0.000 2.525 252 H HA 0.292 4.849 4.556 0.001 0.000 0.275 252 H C 0.172 175.674 175.328 0.289 0.000 0.984 252 H CA 0.749 56.964 56.048 0.278 0.000 1.264 252 H CB 0.220 30.090 29.762 0.181 0.000 1.432 252 H HN 0.532 nan 8.280 nan 0.000 0.549 253 L N 0.907 122.301 121.223 0.285 0.000 2.319 253 L HA 0.442 4.782 4.340 0.001 0.000 0.267 253 L C -2.221 174.831 176.870 0.303 0.000 1.011 253 L CA -2.704 52.234 54.840 0.163 0.000 0.818 253 L CB 1.772 43.856 42.059 0.043 0.000 1.316 253 L HN -0.018 nan 8.230 nan 0.000 0.432 254 P HA 0.027 nan 4.420 nan 0.000 0.260 254 P C 0.411 177.855 177.300 0.240 0.000 1.185 254 P CA 0.269 63.463 63.100 0.157 0.000 0.763 254 P CB 0.613 32.367 31.700 0.090 0.000 0.776 255 S N 3.079 118.899 115.700 0.200 0.000 2.421 255 S HA -0.272 4.199 4.470 0.001 0.000 0.239 255 S C 1.648 176.402 174.600 0.256 0.000 1.054 255 S CA 1.713 60.023 58.200 0.184 0.000 1.035 255 S CB -0.558 62.700 63.200 0.098 0.000 0.840 255 S HN 0.668 nan 8.310 nan 0.000 0.475 256 E N 0.796 121.106 120.200 0.184 0.000 2.160 256 E HA -0.174 4.176 4.350 0.001 0.000 0.195 256 E C 1.963 178.651 176.600 0.147 0.000 0.991 256 E CA 1.328 57.813 56.400 0.142 0.000 0.810 256 E CB -1.065 28.688 29.700 0.089 0.000 0.742 256 E HN 0.573 nan 8.360 nan 0.000 0.466 257 C N 0.508 119.898 119.300 0.150 0.000 2.409 257 C HA -0.032 4.428 4.460 0.001 0.000 0.288 257 C C 1.295 176.215 174.990 -0.117 0.000 1.395 257 C CA 0.108 59.108 59.018 -0.031 0.000 1.792 257 C CB -1.472 26.164 27.740 -0.173 0.000 1.847 257 C HN 0.320 nan 8.230 nan 0.000 0.534 258 Y N 0.119 120.420 120.300 0.002 0.000 2.418 258 Y HA 0.355 4.906 4.550 0.001 0.000 0.327 258 Y C 0.446 176.351 175.900 0.008 0.000 1.309 258 Y CA -0.761 57.332 58.100 -0.012 0.000 1.423 258 Y CB 0.198 38.640 38.460 -0.031 0.000 1.423 258 Y HN -0.096 nan 8.280 nan 0.000 0.532 259 D N 0.451 120.959 120.400 0.179 0.000 2.316 259 D HA 0.174 4.815 4.640 0.001 0.000 0.245 259 D C 0.703 177.084 176.300 0.136 0.000 1.171 259 D CA -0.026 54.044 54.000 0.115 0.000 0.856 259 D CB 1.520 42.366 40.800 0.077 0.000 1.090 259 D HN 0.659 nan 8.370 nan 0.000 0.476 260 K N 2.147 122.613 120.400 0.110 0.000 2.147 260 K HA -0.095 4.226 4.320 0.001 0.000 0.205 260 K C 1.779 178.435 176.600 0.094 0.000 1.049 260 K CA 1.879 58.227 56.287 0.102 0.000 0.936 260 K CB -1.177 31.369 32.500 0.077 0.000 0.722 260 K HN 0.619 nan 8.250 nan 0.000 0.446 261 T N 0.835 115.437 114.554 0.081 0.000 3.072 261 T HA -0.017 4.334 4.350 0.001 0.000 0.266 261 T C 0.377 175.130 174.700 0.089 0.000 1.127 261 T CA 0.555 62.697 62.100 0.070 0.000 1.107 261 T CB -0.200 68.700 68.868 0.053 0.000 0.910 261 T HN 0.586 nan 8.240 nan 0.000 0.513 262 D N 2.559 123.033 120.400 0.124 0.000 2.339 262 D HA 0.138 4.778 4.640 0.001 0.000 0.241 262 D C 0.891 177.326 176.300 0.226 0.000 1.183 262 D CA -0.099 54.000 54.000 0.164 0.000 0.859 262 D CB 0.873 41.770 40.800 0.162 0.000 1.067 262 D HN 0.179 nan 8.370 nan 0.000 0.484 263 T N 0.888 115.551 114.554 0.182 0.000 3.214 263 T HA 0.095 4.445 4.350 0.001 0.000 0.264 263 T C 0.649 175.455 174.700 0.177 0.000 1.012 263 T CA -0.310 61.859 62.100 0.115 0.000 0.901 263 T CB -0.316 68.590 68.868 0.062 0.000 1.070 263 T HN 0.397 nan 8.240 nan 0.000 0.561 264 Y N 1.159 121.562 120.300 0.172 0.000 2.435 264 Y HA 0.456 5.007 4.550 0.001 0.000 0.270 264 Y C 1.486 177.383 175.900 -0.005 0.000 1.093 264 Y CA -0.042 58.120 58.100 0.102 0.000 1.226 264 Y CB 0.734 39.205 38.460 0.019 0.000 1.289 264 Y HN 0.375 nan 8.280 nan 0.000 0.529 265 G N 2.350 111.235 108.800 0.141 0.000 2.289 265 G HA2 -0.312 3.648 3.960 0.001 0.000 0.280 265 G HA3 -0.312 3.648 3.960 0.001 0.000 0.280 265 G C 0.491 175.215 174.900 -0.294 0.000 1.089 265 G CA 0.634 45.453 45.100 -0.469 0.000 0.939 265 G HN 0.468 nan 8.290 nan 0.000 0.499 266 N N -0.957 117.684 118.700 -0.098 0.000 2.200 266 N HA 0.118 4.859 4.740 0.001 0.000 0.233 266 N C 1.310 176.741 175.510 -0.131 0.000 1.236 266 N CA 0.970 53.932 53.050 -0.148 0.000 0.845 266 N CB 0.426 38.807 38.487 -0.177 0.000 1.257 266 N HN 0.871 nan 8.380 nan 0.000 0.472 267 K N 1.796 122.162 120.400 -0.057 0.000 2.326 267 K HA 0.144 4.465 4.320 0.001 0.000 0.275 267 K C -0.238 176.353 176.600 -0.015 0.000 1.018 267 K CA -0.121 56.150 56.287 -0.027 0.000 0.962 267 K CB -0.187 32.319 32.500 0.009 0.000 0.953 267 K HN 0.094 nan 8.250 nan 0.000 0.475 268 D N 3.205 123.602 120.400 -0.005 0.000 2.472 268 D HA 0.090 4.730 4.640 0.001 0.000 0.237 268 D C -2.035 174.240 176.300 -0.043 0.000 1.141 268 D CA -0.950 53.044 54.000 -0.010 0.000 0.875 268 D CB 0.625 41.425 40.800 -0.000 0.000 1.192 268 D HN 0.343 nan 8.370 nan 0.000 0.450 269 P HA -0.082 nan 4.420 nan 0.000 0.266 269 P C 1.262 178.507 177.300 -0.091 0.000 1.186 269 P CA 0.239 63.235 63.100 -0.172 0.000 0.767 269 P CB 0.359 31.904 31.700 -0.257 0.000 0.820 270 T N 0.197 114.712 114.554 -0.064 0.000 2.759 270 T HA -0.248 4.102 4.350 0.001 0.000 0.269 270 T C 1.721 176.401 174.700 -0.033 0.000 1.042 270 T CA 1.355 63.439 62.100 -0.027 0.000 1.140 270 T CB -1.010 67.856 68.868 -0.003 0.000 0.864 270 T HN 0.338 nan 8.240 nan 0.000 0.455 271 A N 2.099 124.889 122.820 -0.050 0.000 1.908 271 A HA 0.205 4.525 4.320 0.001 0.000 0.218 271 A C 2.875 180.436 177.584 -0.039 0.000 1.181 271 A CA 2.304 54.315 52.037 -0.043 0.000 0.627 271 A CB -1.513 17.454 19.000 -0.054 0.000 0.818 271 A HN 0.834 nan 8.150 nan 0.000 0.445 272 A N -1.173 121.617 122.820 -0.050 0.000 1.845 272 A HA -0.091 4.229 4.320 0.001 0.000 0.215 272 A C 2.465 180.034 177.584 -0.024 0.000 1.195 272 A CA 2.078 54.092 52.037 -0.040 0.000 0.616 272 A CB -1.186 17.785 19.000 -0.049 0.000 0.832 272 A HN 0.463 nan 8.150 nan 0.000 0.443 273 S N -1.010 114.677 115.700 -0.021 0.000 2.392 273 S HA -0.236 4.235 4.470 0.001 0.000 0.232 273 S C 2.428 177.023 174.600 -0.007 0.000 1.041 273 S CA 2.298 60.492 58.200 -0.010 0.000 1.026 273 S CB -0.440 62.756 63.200 -0.007 0.000 0.845 273 S HN 0.819 nan 8.310 nan 0.000 0.465 274 R N 0.552 121.046 120.500 -0.009 0.000 2.062 274 R HA 0.402 4.742 4.340 0.001 0.000 0.226 274 R C 2.486 178.783 176.300 -0.006 0.000 1.125 274 R CA 1.556 57.653 56.100 -0.006 0.000 0.966 274 R CB -1.596 28.701 30.300 -0.005 0.000 0.861 274 R HN 0.492 nan 8.270 nan 0.000 0.433 275 A N 1.086 123.901 122.820 -0.009 0.000 1.948 275 A HA 0.104 4.424 4.320 0.001 0.000 0.220 275 A C 2.764 180.346 177.584 -0.004 0.000 1.177 275 A CA 2.255 54.288 52.037 -0.006 0.000 0.636 275 A CB -0.860 18.134 19.000 -0.010 0.000 0.815 275 A HN 1.006 nan 8.150 nan 0.000 0.449 276 A N -1.683 121.134 122.820 -0.005 0.000 2.014 276 A HA 0.150 4.470 4.320 0.001 0.000 0.218 276 A C 2.342 179.926 177.584 -0.001 0.000 1.163 276 A CA 2.088 54.123 52.037 -0.003 0.000 0.652 276 A CB -0.913 18.085 19.000 -0.004 0.000 0.808 276 A HN 0.808 nan 8.150 nan 0.000 0.449 277 Q N 0.288 120.087 119.800 -0.002 0.000 2.016 277 Q HA -0.061 4.279 4.340 0.001 0.000 0.200 277 Q C 2.236 178.236 176.000 -0.000 0.000 0.978 277 Q CA 1.724 57.527 55.803 -0.001 0.000 0.833 277 Q CB -1.146 27.591 28.738 -0.001 0.000 0.895 277 Q HN 1.121 nan 8.270 nan 0.000 0.427 278 I N -1.417 119.153 120.570 -0.000 0.000 2.361 278 I HA -0.162 4.008 4.170 0.001 0.000 0.251 278 I C 2.395 178.513 176.117 0.002 0.000 1.133 278 I CA 1.315 62.615 61.300 0.001 0.000 1.413 278 I CB -0.119 37.881 38.000 0.001 0.000 1.073 278 I HN 0.421 nan 8.210 nan 0.000 0.424 279 L N 1.423 122.647 121.223 0.003 0.000 2.013 279 L HA -0.275 4.066 4.340 0.001 0.000 0.212 279 L C 2.084 178.956 176.870 0.004 0.000 1.073 279 L CA 2.395 57.237 54.840 0.005 0.000 0.753 279 L CB -1.240 40.822 42.059 0.005 0.000 0.890 279 L HN 0.348 nan 8.230 nan 0.000 0.432 280 D N -0.052 120.349 120.400 0.002 0.000 2.221 280 D HA -0.177 4.463 4.640 0.001 0.000 0.204 280 D C 2.405 178.706 176.300 0.002 0.000 0.982 280 D CA 1.534 55.535 54.000 0.002 0.000 0.857 280 D CB 0.190 40.990 40.800 0.001 0.000 0.934 280 D HN 0.435 nan 8.370 nan 0.000 0.475 281 R N 0.903 121.403 120.500 0.000 0.000 2.061 281 R HA 0.112 4.452 4.340 0.001 0.000 0.230 281 R C 2.404 178.703 176.300 -0.002 0.000 1.140 281 R CA 1.849 57.948 56.100 -0.001 0.000 0.940 281 R CB -1.500 28.799 30.300 -0.002 0.000 0.839 281 R HN 0.237 nan 8.270 nan 0.000 0.429 282 A N 0.825 123.644 122.820 -0.001 0.000 2.032 282 A HA -0.004 4.316 4.320 0.001 0.000 0.221 282 A C 2.406 179.992 177.584 0.002 0.000 1.165 282 A CA 1.526 53.562 52.037 -0.002 0.000 0.645 282 A CB -0.398 18.602 19.000 0.000 0.000 0.807 282 A HN 0.481 nan 8.150 nan 0.000 0.453 283 L N -1.392 119.835 121.223 0.006 0.000 2.313 283 L HA -0.117 4.223 4.340 0.001 0.000 0.214 283 L C 3.112 179.988 176.870 0.011 0.000 1.119 283 L CA 1.250 56.097 54.840 0.012 0.000 0.809 283 L CB -0.477 41.589 42.059 0.011 0.000 0.933 283 L HN 0.541 nan 8.230 nan 0.000 0.449 284 K N 0.193 120.596 120.400 0.005 0.000 2.217 284 K HA -0.120 4.200 4.320 0.001 0.000 0.202 284 K C 2.057 178.657 176.600 -0.000 0.000 1.051 284 K CA 1.587 57.875 56.287 0.003 0.000 0.952 284 K CB -1.255 31.244 32.500 -0.001 0.000 0.736 284 K HN 0.543 nan 8.250 nan 0.000 0.453 285 T N -1.130 113.421 114.554 -0.004 0.000 2.814 285 T HA -0.010 4.340 4.350 0.001 0.000 0.254 285 T C 1.968 176.664 174.700 -0.006 0.000 1.037 285 T CA 0.876 62.969 62.100 -0.012 0.000 1.143 285 T CB -0.264 68.591 68.868 -0.023 0.000 0.866 285 T HN 0.138 nan 8.240 nan 0.000 0.431 286 L N 1.666 122.891 121.223 0.003 0.000 2.051 286 L HA -0.150 4.190 4.340 0.001 0.000 0.214 286 L C 3.139 180.034 176.870 0.042 0.000 1.076 286 L CA 2.350 57.207 54.840 0.028 0.000 0.758 286 L CB -1.533 40.556 42.059 0.049 0.000 0.890 286 L HN 0.542 nan 8.230 nan 0.000 0.433 287 A N 0.174 123.012 122.820 0.031 0.000 2.084 287 A HA -0.232 4.088 4.320 0.001 0.000 0.221 287 A C 1.958 179.560 177.584 0.029 0.000 1.161 287 A CA 1.838 53.894 52.037 0.032 0.000 0.653 287 A CB -0.524 18.488 19.000 0.020 0.000 0.802 287 A HN 0.773 nan 8.150 nan 0.000 0.457 288 E N -0.975 119.235 120.200 0.016 0.000 2.442 288 E HA 0.122 4.473 4.350 0.001 0.000 0.195 288 E C -0.231 176.371 176.600 0.003 0.000 1.030 288 E CA -0.361 56.042 56.400 0.005 0.000 0.869 288 E CB -0.230 29.464 29.700 -0.009 0.000 0.857 288 E HN 0.373 nan 8.360 nan 0.000 0.505 289 L N 2.290 123.524 121.223 0.018 0.000 2.453 289 L HA 0.272 4.612 4.340 0.001 0.000 0.261 289 L C -2.106 174.811 176.870 0.080 0.000 1.179 289 L CA -2.262 52.589 54.840 0.019 0.000 0.813 289 L CB -0.083 42.012 42.059 0.058 0.000 1.110 289 L HN -0.090 nan 8.230 nan 0.000 0.466 290 P HA -0.036 nan 4.420 nan 0.000 0.264 290 P C 0.680 178.102 177.300 0.203 0.000 1.183 290 P CA 0.092 63.292 63.100 0.167 0.000 0.763 290 P CB 0.402 32.258 31.700 0.259 0.000 0.807 291 E N 2.969 123.244 120.200 0.124 0.000 2.149 291 E HA -0.364 3.986 4.350 0.001 0.000 0.215 291 E C 1.203 177.868 176.600 0.109 0.000 1.055 291 E CA 1.777 58.236 56.400 0.098 0.000 0.870 291 E CB 0.004 29.740 29.700 0.059 0.000 0.764 291 E HN 0.421 nan 8.360 nan 0.000 0.463 292 E N -0.443 119.807 120.200 0.083 0.000 2.110 292 E HA -0.196 4.154 4.350 0.001 0.000 0.193 292 E C 2.019 178.614 176.600 -0.008 0.000 0.988 292 E CA 1.253 57.649 56.400 -0.007 0.000 0.804 292 E CB -0.530 29.104 29.700 -0.110 0.000 0.745 292 E HN 0.569 nan 8.360 nan 0.000 0.458 293 Y N 0.962 121.308 120.300 0.077 0.000 2.220 293 Y HA -0.061 4.489 4.550 0.001 0.000 0.291 293 Y C 2.729 178.785 175.900 0.261 0.000 1.129 293 Y CA 1.183 59.373 58.100 0.151 0.000 1.161 293 Y CB -0.248 38.308 38.460 0.159 0.000 0.997 293 Y HN -0.041 nan 8.280 nan 0.000 0.522 294 R N 0.775 121.480 120.500 0.341 0.000 2.094 294 R HA -0.245 4.095 4.340 0.001 0.000 0.239 294 R C 2.135 178.555 176.300 0.199 0.000 1.137 294 R CA 2.171 58.417 56.100 0.243 0.000 0.943 294 R CB -0.674 29.717 30.300 0.152 0.000 0.850 294 R HN 0.442 nan 8.270 nan 0.000 0.433 295 D N -0.358 120.128 120.400 0.142 0.000 2.108 295 D HA -0.254 4.387 4.640 0.001 0.000 0.190 295 D C 1.829 178.171 176.300 0.069 0.000 0.995 295 D CA 1.744 55.792 54.000 0.081 0.000 0.834 295 D CB -0.326 40.505 40.800 0.051 0.000 0.967 295 D HN 0.265 nan 8.370 nan 0.000 0.446 296 F N 0.266 120.156 119.950 -0.101 0.000 2.115 296 F HA -0.290 4.237 4.527 0.001 0.000 0.300 296 F C 1.953 177.601 175.800 -0.252 0.000 1.092 296 F CA 1.676 59.534 58.000 -0.236 0.000 1.245 296 F CB -0.484 38.272 39.000 -0.406 0.000 0.995 296 F HN 0.050 nan 8.300 nan 0.000 0.481 297 Y N -0.368 120.004 120.300 0.120 0.000 2.448 297 Y HA 0.200 4.750 4.550 0.001 0.000 0.289 297 Y C 2.391 178.259 175.900 -0.054 0.000 1.114 297 Y CA 0.496 58.605 58.100 0.015 0.000 1.235 297 Y CB -1.149 37.399 38.460 0.147 0.000 1.045 297 Y HN 0.140 nan 8.280 nan 0.000 0.554 298 A N 0.870 123.748 122.820 0.098 0.000 1.873 298 A HA -0.261 4.060 4.320 0.001 0.000 0.218 298 A C 2.275 179.831 177.584 -0.046 0.000 1.193 298 A CA 2.082 54.135 52.037 0.027 0.000 0.629 298 A CB -0.615 18.398 19.000 0.022 0.000 0.826 298 A HN 0.416 nan 8.150 nan 0.000 0.447 299 R N -1.055 119.374 120.500 -0.118 0.000 2.105 299 R HA -0.134 4.206 4.340 0.001 0.000 0.239 299 R C 2.488 178.669 176.300 -0.198 0.000 1.135 299 R CA 1.540 57.537 56.100 -0.172 0.000 0.967 299 R CB -0.357 29.802 30.300 -0.236 0.000 0.861 299 R HN 0.597 nan 8.270 nan 0.000 0.442 300 R N 0.760 121.103 120.500 -0.262 0.000 2.148 300 R HA -0.054 4.286 4.340 0.001 0.000 0.227 300 R C 2.018 178.282 176.300 -0.061 0.000 1.103 300 R CA 1.128 57.107 56.100 -0.201 0.000 0.983 300 R CB -0.001 30.177 30.300 -0.204 0.000 0.874 300 R HN 0.211 nan 8.270 nan 0.000 0.451 301 M N -0.043 119.541 119.600 -0.026 0.000 2.077 301 M HA -0.142 4.338 4.480 0.001 0.000 0.261 301 M C 2.383 178.688 176.300 0.008 0.000 1.070 301 M CA 1.785 57.096 55.300 0.019 0.000 1.125 301 M CB -0.219 32.395 32.600 0.023 0.000 1.339 301 M HN 0.173 nan 8.290 nan 0.000 0.409 302 V N -0.196 119.692 119.914 -0.044 0.000 2.626 302 V HA -0.177 3.943 4.120 0.001 0.000 0.252 302 V C 2.050 178.063 176.094 -0.134 0.000 1.067 302 V CA 1.366 63.616 62.300 -0.083 0.000 1.081 302 V CB -0.663 31.108 31.823 -0.085 0.000 0.686 302 V HN 0.418 nan 8.190 nan 0.000 0.468 303 L N 0.186 121.343 121.223 -0.110 0.000 1.989 303 L HA -0.213 4.128 4.340 0.001 0.000 0.211 303 L C 2.782 179.599 176.870 -0.087 0.000 1.071 303 L CA 2.875 57.646 54.840 -0.115 0.000 0.749 303 L CB -1.584 40.420 42.059 -0.092 0.000 0.890 303 L HN 0.591 nan 8.230 nan 0.000 0.431 304 H N -0.137 118.858 119.070 -0.125 0.000 2.352 304 H HA -0.175 4.381 4.556 0.001 0.000 0.299 304 H C 2.371 177.630 175.328 -0.114 0.000 1.097 304 H CA 1.934 57.924 56.048 -0.097 0.000 1.311 304 H CB 0.264 29.990 29.762 -0.060 0.000 1.377 304 H HN 0.260 nan 8.280 nan 0.000 0.504 305 I N 0.818 121.306 120.570 -0.137 0.000 2.252 305 I HA -0.277 3.893 4.170 0.001 0.000 0.245 305 I C 2.780 178.705 176.117 -0.320 0.000 1.102 305 I CA 1.107 62.298 61.300 -0.183 0.000 1.385 305 I CB -0.265 37.683 38.000 -0.087 0.000 1.064 305 I HN 0.300 nan 8.210 nan 0.000 0.414 306 Q N 0.222 119.708 119.800 -0.523 0.000 2.050 306 Q HA -0.281 4.060 4.340 0.001 0.000 0.202 306 Q C 1.894 177.615 176.000 -0.465 0.000 0.980 306 Q CA 2.125 57.349 55.803 -0.965 0.000 0.840 306 Q CB -0.257 27.947 28.738 -0.890 0.000 0.898 306 Q HN 0.471 nan 8.270 nan 0.000 0.424 307 D N 0.328 120.550 120.400 -0.295 0.000 2.117 307 D HA -0.154 4.487 4.640 0.001 0.000 0.197 307 D C 1.559 177.764 176.300 -0.158 0.000 0.987 307 D CA 1.303 55.194 54.000 -0.181 0.000 0.829 307 D CB 0.188 40.905 40.800 -0.138 0.000 0.961 307 D HN 0.022 nan 8.370 nan 0.000 0.460 308 K N -1.103 119.159 120.400 -0.229 0.000 2.242 308 K HA 0.250 4.571 4.320 0.001 0.000 0.200 308 K C 1.649 178.194 176.600 -0.092 0.000 1.050 308 K CA 0.712 56.883 56.287 -0.193 0.000 0.981 308 K CB 0.419 32.714 32.500 -0.342 0.000 0.795 308 K HN 0.131 nan 8.250 nan 0.000 0.477 309 A N -0.070 122.724 122.820 -0.043 0.000 2.026 309 A HA 0.168 4.488 4.320 0.001 0.000 0.201 309 A C 0.363 178.031 177.584 0.139 0.000 1.318 309 A CA -0.213 51.848 52.037 0.041 0.000 0.857 309 A CB -0.257 18.772 19.000 0.049 0.000 0.939 309 A HN 0.143 nan 8.150 nan 0.000 0.476 310 Y N 2.326 122.582 120.300 -0.073 0.000 2.890 310 Y HA 0.069 4.619 4.550 0.001 0.000 0.341 310 Y C 1.742 177.612 175.900 -0.050 0.000 1.269 310 Y CA 0.605 58.668 58.100 -0.062 0.000 1.517 310 Y CB 0.338 38.763 38.460 -0.059 0.000 1.314 310 Y HN 0.667 nan 8.280 nan 0.000 0.622 311 S N 0.000 115.727 115.700 0.046 0.000 2.498 311 S HA 0.000 4.470 4.470 0.001 0.000 0.327 311 S CA 0.000 58.210 58.200 0.017 0.000 1.107 311 S CB 0.000 63.213 63.200 0.021 0.000 0.593 311 S HN 0.000 nan 8.310 nan 0.000 0.517