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 2f8m_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDSLKKIVAY KAVDEYVQSN MTIGLGTGST VFYVLERIDN LLKSGKLKDV DATA SEQUENCE VCIPTSIDTE LKARKLGIPL TTLEKHSNID ITIDGTDEID LNLNLIKGRG DATA SEQUENCE GALVREKLVA SSSSLLIIIG DESKLCTNGL GMTGAVPIEI LTFGYEKIIE DATA SEQUENCE NLLKIYTLKG CTYKIRKRNG EIFITDNKNY IVDFFFTEPI QDLLETCTRI DATA SEQUENCE KMTTGVVDHG IFVNMTNVAL ISKHDGTVLT LNKKY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 D N 0.961 121.381 120.400 0.033 0.000 2.117 2 D HA -0.081 4.560 4.640 0.000 0.000 0.197 2 D C 1.950 178.229 176.300 -0.035 0.000 0.987 2 D CA 2.197 56.241 54.000 0.074 0.000 0.829 2 D CB 0.157 41.017 40.800 0.100 0.000 0.961 2 D HN 0.471 nan 8.370 nan 0.000 0.460 3 S N -0.517 115.137 115.700 -0.076 0.000 2.428 3 S HA -0.070 4.401 4.470 0.000 0.000 0.230 3 S C 1.870 176.369 174.600 -0.168 0.000 1.014 3 S CA 0.277 58.378 58.200 -0.165 0.000 0.957 3 S CB -0.216 62.916 63.200 -0.113 0.000 0.784 3 S HN 0.058 nan 8.310 nan 0.000 0.499 4 L N 1.869 123.033 121.223 -0.098 0.000 2.083 4 L HA 0.081 4.421 4.340 0.000 0.000 0.209 4 L C 2.551 179.372 176.870 -0.083 0.000 1.083 4 L CA 1.657 56.442 54.840 -0.091 0.000 0.752 4 L CB -0.629 41.379 42.059 -0.085 0.000 0.899 4 L HN 0.340 nan 8.230 nan 0.000 0.433 5 K N -0.805 119.567 120.400 -0.048 0.000 2.097 5 K HA -0.190 4.130 4.320 0.000 0.000 0.205 5 K C 2.147 178.703 176.600 -0.073 0.000 1.050 5 K CA 1.033 57.344 56.287 0.039 0.000 0.938 5 K CB -0.126 32.509 32.500 0.224 0.000 0.718 5 K HN 0.204 nan 8.250 nan 0.000 0.442 6 K N 1.197 121.317 120.400 -0.466 0.000 2.026 6 K HA -0.102 4.218 4.320 0.000 0.000 0.208 6 K C 2.102 178.438 176.600 -0.440 0.000 1.048 6 K CA 1.185 56.952 56.287 -0.867 0.000 0.929 6 K CB -0.057 31.777 32.500 -1.109 0.000 0.713 6 K HN 0.045 nan 8.250 nan 0.000 0.439 7 I N 0.767 121.160 120.570 -0.294 0.000 2.202 7 I HA -0.258 3.913 4.170 0.000 0.000 0.242 7 I C 2.159 178.265 176.117 -0.020 0.000 1.091 7 I CA 1.055 62.260 61.300 -0.159 0.000 1.368 7 I CB -0.181 37.745 38.000 -0.123 0.000 1.058 7 I HN 0.056 nan 8.210 nan 0.000 0.410 8 V N -1.114 118.798 119.914 -0.004 0.000 2.667 8 V HA -0.082 4.038 4.120 0.000 0.000 0.252 8 V C 2.492 178.649 176.094 0.106 0.000 1.065 8 V CA 1.405 63.733 62.300 0.047 0.000 1.083 8 V CB -1.364 30.476 31.823 0.028 0.000 0.692 8 V HN 0.321 nan 8.190 nan 0.000 0.468 9 A N -0.481 122.432 122.820 0.154 0.000 1.872 9 A HA -0.062 4.258 4.320 0.000 0.000 0.214 9 A C 2.087 179.847 177.584 0.293 0.000 1.187 9 A CA 1.722 53.903 52.037 0.240 0.000 0.614 9 A CB -0.841 18.378 19.000 0.364 0.000 0.826 9 A HN 0.539 nan 8.150 nan 0.000 0.442 10 Y N 0.137 120.454 120.300 0.029 0.000 2.145 10 Y HA -0.148 4.403 4.550 0.000 0.000 0.286 10 Y C 2.382 178.304 175.900 0.036 0.000 1.145 10 Y CA 1.334 59.449 58.100 0.024 0.000 1.148 10 Y CB -0.602 37.855 38.460 -0.006 0.000 0.981 10 Y HN 0.304 nan 8.280 nan 0.000 0.507 11 K N 0.112 120.636 120.400 0.207 0.000 2.074 11 K HA -0.249 4.071 4.320 0.000 0.000 0.209 11 K C 2.249 178.954 176.600 0.175 0.000 1.048 11 K CA 1.422 57.797 56.287 0.147 0.000 0.926 11 K CB -0.292 32.279 32.500 0.118 0.000 0.713 11 K HN 0.276 nan 8.250 nan 0.000 0.444 12 A N 0.534 123.459 122.820 0.175 0.000 1.877 12 A HA -0.126 4.194 4.320 0.000 0.000 0.216 12 A C 2.276 179.989 177.584 0.214 0.000 1.186 12 A CA 1.716 53.872 52.037 0.198 0.000 0.620 12 A CB -0.686 18.364 19.000 0.083 0.000 0.822 12 A HN 0.179 nan 8.150 nan 0.000 0.443 13 V N 0.784 120.765 119.914 0.112 0.000 2.237 13 V HA -0.248 3.872 4.120 0.000 0.000 0.245 13 V C 2.222 178.345 176.094 0.048 0.000 1.046 13 V CA 2.376 64.709 62.300 0.055 0.000 1.007 13 V CB -0.906 30.899 31.823 -0.031 0.000 0.638 13 V HN 0.532 nan 8.190 nan 0.000 0.445 14 D N -0.174 120.242 120.400 0.027 0.000 2.158 14 D HA -0.183 4.457 4.640 0.000 0.000 0.197 14 D C 2.102 178.392 176.300 -0.017 0.000 0.995 14 D CA 1.449 55.451 54.000 0.003 0.000 0.846 14 D CB -0.148 40.660 40.800 0.014 0.000 0.941 14 D HN 0.588 nan 8.370 nan 0.000 0.456 15 E N -1.608 118.586 120.200 -0.009 0.000 2.415 15 E HA 0.011 4.361 4.350 0.000 0.000 0.197 15 E C 0.919 177.228 176.600 -0.485 0.000 1.007 15 E CA 0.190 56.447 56.400 -0.237 0.000 0.890 15 E CB 0.367 29.882 29.700 -0.307 0.000 0.891 15 E HN 0.390 nan 8.360 nan 0.000 0.496 16 Y N -0.747 119.553 120.300 -0.001 0.000 2.512 16 Y HA 0.165 4.716 4.550 0.000 0.000 0.268 16 Y C 0.745 176.642 175.900 -0.005 0.000 1.102 16 Y CA -0.256 57.843 58.100 -0.001 0.000 1.261 16 Y CB 0.817 39.279 38.460 0.003 0.000 1.250 16 Y HN -0.259 nan 8.280 nan 0.000 0.506 17 V N 3.473 123.464 119.914 0.129 0.000 2.415 17 V HA 0.119 4.239 4.120 0.000 0.000 0.267 17 V C -0.296 175.814 176.094 0.026 0.000 1.042 17 V CA -0.120 62.219 62.300 0.065 0.000 1.000 17 V CB 0.281 32.129 31.823 0.041 0.000 1.015 17 V HN 0.264 nan 8.190 nan 0.000 0.478 18 Q N 2.570 122.383 119.800 0.021 0.000 2.297 18 Q HA 0.503 4.843 4.340 0.000 0.000 0.269 18 Q C -0.048 175.953 176.000 0.001 0.000 1.051 18 Q CA -0.705 55.100 55.803 0.005 0.000 0.869 18 Q CB 1.893 30.634 28.738 0.005 0.000 1.346 18 Q HN 0.686 nan 8.270 nan 0.000 0.457 19 S N 2.067 117.764 115.700 -0.005 0.000 2.566 19 S HA -0.017 4.453 4.470 0.000 0.000 0.280 19 S C 0.265 174.864 174.600 -0.003 0.000 1.343 19 S CA 0.039 58.235 58.200 -0.006 0.000 1.036 19 S CB 0.054 63.249 63.200 -0.008 0.000 0.866 19 S HN 0.797 nan 8.310 nan 0.000 0.526 20 N N -0.926 117.772 118.700 -0.003 0.000 2.909 20 N HA -0.162 4.578 4.740 0.000 0.000 0.242 20 N C -0.582 174.929 175.510 0.001 0.000 0.975 20 N CA 0.979 54.028 53.050 -0.002 0.000 0.921 20 N CB -1.375 37.110 38.487 -0.003 0.000 1.112 20 N HN 0.559 nan 8.380 nan 0.000 0.581 21 M N 0.715 120.317 119.600 0.003 0.000 2.314 21 M HA 0.170 4.650 4.480 0.000 0.000 0.342 21 M C 0.311 176.615 176.300 0.006 0.000 1.171 21 M CA 0.159 55.463 55.300 0.008 0.000 1.098 21 M CB 1.087 33.695 32.600 0.014 0.000 1.559 21 M HN -0.120 nan 8.290 nan 0.000 0.459 22 T N 4.277 118.836 114.554 0.009 0.000 2.749 22 T HA 0.412 4.762 4.350 0.000 0.000 0.295 22 T C -0.239 174.468 174.700 0.011 0.000 0.936 22 T CA -0.324 61.781 62.100 0.009 0.000 1.060 22 T CB 0.167 69.041 68.868 0.011 0.000 0.904 22 T HN 0.281 nan 8.240 nan 0.000 0.500 23 I N 3.445 124.021 120.570 0.009 0.000 2.355 23 I HA 0.321 4.491 4.170 0.000 0.000 0.288 23 I C 1.059 177.182 176.117 0.010 0.000 0.999 23 I CA -0.793 60.513 61.300 0.010 0.000 1.163 23 I CB 0.992 38.996 38.000 0.007 0.000 1.316 23 I HN 0.683 nan 8.210 nan 0.000 0.454 24 G N 7.350 116.158 108.800 0.012 0.000 2.354 24 G HA2 0.400 4.360 3.960 0.000 0.000 0.266 24 G HA3 0.400 4.360 3.960 0.000 0.000 0.266 24 G C -0.228 174.679 174.900 0.012 0.000 1.242 24 G CA -0.373 44.736 45.100 0.015 0.000 0.923 24 G HN 0.531 nan 8.290 nan 0.000 0.476 25 L N 3.439 124.670 121.223 0.012 0.000 2.257 25 L HA 0.379 4.719 4.340 0.000 0.000 0.290 25 L C 1.411 178.291 176.870 0.017 0.000 1.044 25 L CA -0.729 54.117 54.840 0.010 0.000 0.810 25 L CB 1.204 43.266 42.059 0.005 0.000 1.193 25 L HN 0.672 nan 8.230 nan 0.000 0.425 26 G N 2.626 111.435 108.800 0.015 0.000 2.479 26 G HA2 0.324 4.285 3.960 0.000 0.000 0.275 26 G HA3 0.324 4.285 3.960 0.000 0.000 0.275 26 G C -0.294 174.621 174.900 0.024 0.000 1.421 26 G CA -0.084 45.025 45.100 0.016 0.000 1.059 26 G HN 0.485 nan 8.290 nan 0.000 0.535 27 T N -1.194 113.374 114.554 0.023 0.000 2.909 27 T HA 0.691 5.041 4.350 0.000 0.000 0.299 27 T C 0.225 174.942 174.700 0.029 0.000 1.073 27 T CA 0.682 62.801 62.100 0.032 0.000 0.999 27 T CB 1.603 70.494 68.868 0.038 0.000 1.098 27 T HN 1.995 nan 8.240 nan 0.000 0.477 28 G N 1.407 110.231 108.800 0.039 0.000 2.409 28 G HA2 -0.021 3.939 3.960 0.000 0.000 0.421 28 G HA3 -0.021 3.939 3.960 0.000 0.000 0.421 28 G C 0.772 175.697 174.900 0.043 0.000 1.259 28 G CA 0.334 45.450 45.100 0.027 0.000 1.011 28 G HN 1.198 nan 8.290 nan 0.000 0.497 29 S N -1.889 113.820 115.700 0.016 0.000 2.458 29 S HA 0.088 4.558 4.470 0.000 0.000 0.223 29 S C 2.078 176.711 174.600 0.056 0.000 1.019 29 S CA 2.094 60.282 58.200 -0.019 0.000 0.937 29 S CB -0.060 63.103 63.200 -0.061 0.000 0.788 29 S HN 1.003 nan 8.310 nan 0.000 0.511 30 T N 2.190 116.805 114.554 0.102 0.000 2.857 30 T HA 0.096 4.446 4.350 0.000 0.000 0.266 30 T C 1.735 176.569 174.700 0.223 0.000 1.048 30 T CA 1.168 63.383 62.100 0.192 0.000 1.139 30 T CB -0.360 68.580 68.868 0.121 0.000 0.874 30 T HN 0.255 nan 8.240 nan 0.000 0.455 31 V N 1.538 121.535 119.914 0.139 0.000 2.970 31 V HA -0.027 4.093 4.120 0.000 0.000 0.260 31 V C 1.864 178.028 176.094 0.115 0.000 1.100 31 V CA 0.835 63.203 62.300 0.113 0.000 1.122 31 V CB -0.856 31.004 31.823 0.062 0.000 0.721 31 V HN 0.480 nan 8.190 nan 0.000 0.483 32 F N 0.675 120.584 119.950 -0.068 0.000 2.154 32 F HA -0.268 4.259 4.527 0.000 0.000 0.301 32 F C 1.961 177.674 175.800 -0.146 0.000 1.087 32 F CA 1.917 59.817 58.000 -0.167 0.000 1.274 32 F CB -0.250 38.559 39.000 -0.318 0.000 1.009 32 F HN 0.272 nan 8.300 nan 0.000 0.485 33 Y N -0.850 119.591 120.300 0.235 0.000 2.475 33 Y HA 0.006 4.556 4.550 0.000 0.000 0.289 33 Y C 2.330 178.289 175.900 0.098 0.000 1.121 33 Y CA 0.769 58.990 58.100 0.202 0.000 1.257 33 Y CB -0.930 37.751 38.460 0.370 0.000 1.026 33 Y HN -0.095 nan 8.280 nan 0.000 0.555 34 V N -0.516 119.512 119.914 0.190 0.000 2.332 34 V HA -0.291 3.829 4.120 0.000 0.000 0.248 34 V C 2.201 178.274 176.094 -0.035 0.000 1.055 34 V CA 1.358 63.695 62.300 0.061 0.000 1.038 34 V CB -0.703 31.152 31.823 0.052 0.000 0.651 34 V HN 0.251 nan 8.190 nan 0.000 0.450 35 L N 0.099 121.275 121.223 -0.078 0.000 1.961 35 L HA -0.193 4.147 4.340 0.000 0.000 0.210 35 L C 2.553 179.321 176.870 -0.171 0.000 1.072 35 L CA 2.371 57.128 54.840 -0.138 0.000 0.749 35 L CB -1.168 40.769 42.059 -0.203 0.000 0.889 35 L HN 0.502 nan 8.230 nan 0.000 0.432 36 E N -0.703 119.349 120.200 -0.247 0.000 2.113 36 E HA -0.357 3.993 4.350 0.000 0.000 0.210 36 E C 2.363 178.876 176.600 -0.145 0.000 1.040 36 E CA 1.981 58.269 56.400 -0.188 0.000 0.847 36 E CB -0.115 29.528 29.700 -0.094 0.000 0.755 36 E HN 0.144 nan 8.360 nan 0.000 0.459 37 R N 0.378 120.751 120.500 -0.210 0.000 2.115 37 R HA 0.046 4.386 4.340 0.000 0.000 0.226 37 R C 2.177 178.340 176.300 -0.227 0.000 1.100 37 R CA 1.291 57.157 56.100 -0.391 0.000 0.980 37 R CB -0.414 29.482 30.300 -0.674 0.000 0.875 37 R HN 0.388 nan 8.270 nan 0.000 0.445 38 I N 0.237 120.718 120.570 -0.149 0.000 2.353 38 I HA -0.199 3.971 4.170 0.000 0.000 0.248 38 I C 1.772 177.837 176.117 -0.087 0.000 1.119 38 I CA 1.413 62.654 61.300 -0.100 0.000 1.417 38 I CB -0.339 37.620 38.000 -0.069 0.000 1.078 38 I HN 0.219 nan 8.210 nan 0.000 0.421 39 D N 1.463 121.808 120.400 -0.092 0.000 2.103 39 D HA -0.267 4.373 4.640 0.000 0.000 0.190 39 D C 2.143 178.403 176.300 -0.067 0.000 0.997 39 D CA 2.288 56.243 54.000 -0.074 0.000 0.833 39 D CB -0.471 40.281 40.800 -0.080 0.000 0.961 39 D HN 0.329 nan 8.370 nan 0.000 0.447 40 N N 0.260 118.912 118.700 -0.081 0.000 2.069 40 N HA -0.194 4.546 4.740 0.000 0.000 0.196 40 N C 2.296 177.771 175.510 -0.059 0.000 1.024 40 N CA 2.128 55.138 53.050 -0.067 0.000 0.869 40 N CB -1.083 37.350 38.487 -0.090 0.000 1.035 40 N HN 0.332 nan 8.380 nan 0.000 0.434 41 L N -0.728 120.451 121.223 -0.073 0.000 2.179 41 L HA 0.102 4.442 4.340 0.000 0.000 0.208 41 L C 2.608 179.455 176.870 -0.040 0.000 1.096 41 L CA 0.517 55.323 54.840 -0.057 0.000 0.779 41 L CB -0.322 41.698 42.059 -0.066 0.000 0.922 41 L HN 0.343 nan 8.230 nan 0.000 0.443 42 L N -0.017 121.182 121.223 -0.040 0.000 2.056 42 L HA -0.207 4.133 4.340 0.000 0.000 0.207 42 L C 2.666 179.521 176.870 -0.025 0.000 1.078 42 L CA 1.417 56.239 54.840 -0.030 0.000 0.749 42 L CB -0.330 41.712 42.059 -0.030 0.000 0.901 42 L HN 0.188 nan 8.230 nan 0.000 0.433 43 K N -0.362 120.022 120.400 -0.027 0.000 2.057 43 K HA -0.153 4.167 4.320 0.000 0.000 0.206 43 K C 2.373 178.963 176.600 -0.017 0.000 1.050 43 K CA 1.522 57.797 56.287 -0.020 0.000 0.935 43 K CB -0.023 32.464 32.500 -0.021 0.000 0.715 43 K HN 0.324 nan 8.250 nan 0.000 0.439 44 S N -1.166 114.522 115.700 -0.020 0.000 2.402 44 S HA -0.026 4.445 4.470 0.000 0.000 0.229 44 S C 1.576 176.168 174.600 -0.014 0.000 1.021 44 S CA 1.228 59.419 58.200 -0.015 0.000 0.974 44 S CB 0.034 63.224 63.200 -0.017 0.000 0.800 44 S HN 0.493 nan 8.310 nan 0.000 0.484 45 G N 0.437 109.227 108.800 -0.016 0.000 2.213 45 G HA2 -0.241 3.719 3.960 0.000 0.000 0.226 45 G HA3 -0.241 3.719 3.960 0.000 0.000 0.226 45 G C 1.039 175.929 174.900 -0.016 0.000 0.992 45 G CA 0.779 45.870 45.100 -0.014 0.000 0.632 45 G HN 1.030 nan 8.290 nan 0.000 0.511 46 K N -0.234 120.155 120.400 -0.019 0.000 2.103 46 K HA 0.507 4.827 4.320 0.000 0.000 0.207 46 K C 1.245 177.832 176.600 -0.022 0.000 1.048 46 K CA 1.648 57.922 56.287 -0.020 0.000 0.930 46 K CB -0.135 nan 32.500 nan 0.000 0.716 46 K HN 0.730 nan 8.250 nan 0.000 0.444 47 L N 0.565 121.774 121.223 -0.024 0.000 2.346 47 L HA 0.444 4.784 4.340 0.000 0.000 0.274 47 L C -0.283 176.576 176.870 -0.018 0.000 1.007 47 L CA -1.065 53.762 54.840 -0.022 0.000 0.818 47 L CB 2.265 44.308 42.059 -0.027 0.000 1.284 47 L HN 0.553 nan 8.230 nan 0.000 0.424 48 K N 0.659 121.051 120.400 -0.015 0.000 2.548 48 K HA 0.390 4.710 4.320 0.000 0.000 0.282 48 K C -1.149 175.445 176.600 -0.010 0.000 1.006 48 K CA -0.868 55.411 56.287 -0.013 0.000 0.892 48 K CB 1.728 34.221 32.500 -0.011 0.000 1.499 48 K HN 0.452 nan 8.250 nan 0.000 0.433 49 D N -0.066 120.328 120.400 -0.009 0.000 2.772 49 D HA -0.141 4.499 4.640 0.000 0.000 0.233 49 D C -0.105 176.192 176.300 -0.006 0.000 1.143 49 D CA 1.312 55.307 54.000 -0.007 0.000 0.700 49 D CB -1.408 39.389 40.800 -0.006 0.000 1.076 49 D HN 0.487 nan 8.370 nan 0.000 0.430 50 V N -2.528 117.381 119.914 -0.007 0.000 2.394 50 V HA 0.756 4.876 4.120 0.000 0.000 0.282 50 V C 0.237 176.327 176.094 -0.006 0.000 1.031 50 V CA -0.718 61.579 62.300 -0.006 0.000 0.881 50 V CB 2.239 34.057 31.823 -0.008 0.000 0.982 50 V HN -0.015 nan 8.190 nan 0.000 0.451 51 V N 5.234 125.147 119.914 -0.002 0.000 2.864 51 V HA 0.743 4.863 4.120 0.000 0.000 0.314 51 V C -0.296 175.798 176.094 0.000 0.000 1.073 51 V CA -0.210 62.088 62.300 -0.002 0.000 0.956 51 V CB 2.006 33.829 31.823 0.000 0.000 1.023 51 V HN 1.229 nan 8.190 nan 0.000 0.435 52 C N 5.619 124.918 119.300 -0.001 0.000 2.529 52 C HA 0.675 5.135 4.460 0.000 0.000 0.329 52 C C -0.304 174.689 174.990 0.004 0.000 1.194 52 C CA -0.759 58.260 59.018 0.001 0.000 1.779 52 C CB 1.063 28.800 27.740 -0.005 0.000 2.322 52 C HN 0.746 nan 8.230 nan 0.000 0.500 53 I N 4.346 124.921 120.570 0.008 0.000 2.418 53 I HA 0.360 4.530 4.170 0.000 0.000 0.287 53 I C -2.301 173.824 176.117 0.013 0.000 1.008 53 I CA -1.614 59.692 61.300 0.011 0.000 1.104 53 I CB 2.097 40.105 38.000 0.014 0.000 1.264 53 I HN 0.398 nan 8.210 nan 0.000 0.438 54 P HA 0.183 nan 4.420 nan 0.000 0.288 54 P C 0.417 177.732 177.300 0.026 0.000 1.267 54 P CA -0.382 62.729 63.100 0.018 0.000 0.815 54 P CB 1.353 33.062 31.700 0.016 0.000 0.989 55 T N -1.750 112.824 114.554 0.032 0.000 3.107 55 T HA 0.181 4.531 4.350 0.000 0.000 0.249 55 T C 0.610 175.340 174.700 0.050 0.000 1.096 55 T CA 0.040 62.166 62.100 0.044 0.000 1.012 55 T CB -0.511 68.388 68.868 0.051 0.000 0.977 55 T HN 0.558 nan 8.240 nan 0.000 0.527 56 S N -0.875 114.852 115.700 0.046 0.000 2.596 56 S HA 0.588 5.058 4.470 0.000 0.000 0.270 56 S C 0.582 175.208 174.600 0.043 0.000 1.155 56 S CA -1.033 57.199 58.200 0.053 0.000 0.827 56 S CB 0.807 64.049 63.200 0.069 0.000 1.130 56 S HN 0.028 nan 8.310 nan 0.000 0.467 57 I N 0.879 121.475 120.570 0.043 0.000 2.286 57 I HA -0.145 4.025 4.170 0.000 0.000 0.248 57 I C 2.406 178.545 176.117 0.038 0.000 1.115 57 I CA 1.846 63.167 61.300 0.034 0.000 1.392 57 I CB -0.385 37.632 38.000 0.028 0.000 1.065 57 I HN 0.875 nan 8.210 nan 0.000 0.418 58 D N 0.617 121.048 120.400 0.052 0.000 2.106 58 D HA -0.209 4.431 4.640 0.000 0.000 0.191 58 D C 2.086 178.413 176.300 0.046 0.000 0.997 58 D CA 2.034 56.066 54.000 0.054 0.000 0.834 58 D CB -0.031 40.810 40.800 0.068 0.000 0.956 58 D HN 0.153 nan 8.370 nan 0.000 0.448 59 T N -0.071 114.509 114.554 0.043 0.000 2.759 59 T HA -0.173 4.177 4.350 0.000 0.000 0.269 59 T C 1.693 176.404 174.700 0.018 0.000 1.042 59 T CA 1.325 63.443 62.100 0.031 0.000 1.140 59 T CB -0.335 68.550 68.868 0.030 0.000 0.864 59 T HN 0.334 nan 8.240 nan 0.000 0.455 60 E N 0.652 120.864 120.200 0.020 0.000 2.051 60 E HA -0.118 4.233 4.350 0.000 0.000 0.192 60 E C 2.155 178.761 176.600 0.010 0.000 0.991 60 E CA 0.929 57.337 56.400 0.013 0.000 0.799 60 E CB -0.160 29.549 29.700 0.015 0.000 0.748 60 E HN 0.447 nan 8.360 nan 0.000 0.449 61 L N 0.434 121.667 121.223 0.016 0.000 2.005 61 L HA -0.166 4.174 4.340 0.000 0.000 0.207 61 L C 2.696 179.573 176.870 0.011 0.000 1.072 61 L CA 1.346 56.195 54.840 0.015 0.000 0.744 61 L CB -0.393 41.679 42.059 0.022 0.000 0.895 61 L HN 0.073 nan 8.230 nan 0.000 0.433 62 K N 0.254 120.664 120.400 0.016 0.000 2.044 62 K HA -0.201 4.120 4.320 0.000 0.000 0.210 62 K C 2.148 178.735 176.600 -0.022 0.000 1.049 62 K CA 1.642 57.932 56.287 0.004 0.000 0.927 62 K CB -0.334 32.176 32.500 0.016 0.000 0.713 62 K HN 0.299 nan 8.250 nan 0.000 0.443 63 A N 1.337 124.144 122.820 -0.021 0.000 1.968 63 A HA -0.138 4.182 4.320 0.000 0.000 0.217 63 A C 2.102 179.672 177.584 -0.022 0.000 1.169 63 A CA 1.304 53.323 52.037 -0.031 0.000 0.638 63 A CB -0.362 18.624 19.000 -0.024 0.000 0.812 63 A HN 0.226 nan 8.150 nan 0.000 0.446 64 R N -0.112 120.382 120.500 -0.011 0.000 2.092 64 R HA -0.062 4.278 4.340 0.000 0.000 0.231 64 R C 2.171 178.466 176.300 -0.009 0.000 1.119 64 R CA 1.715 57.810 56.100 -0.007 0.000 0.970 64 R CB -0.214 30.085 30.300 -0.001 0.000 0.864 64 R HN 0.456 nan 8.270 nan 0.000 0.440 65 K N 0.306 120.701 120.400 -0.008 0.000 2.217 65 K HA -0.050 4.270 4.320 0.000 0.000 0.202 65 K C 1.776 178.366 176.600 -0.016 0.000 1.051 65 K CA 0.924 57.206 56.287 -0.007 0.000 0.952 65 K CB 0.090 32.589 32.500 -0.001 0.000 0.736 65 K HN 0.256 nan 8.250 nan 0.000 0.453 66 L N -0.709 120.497 121.223 -0.029 0.000 2.313 66 L HA 0.035 4.375 4.340 0.000 0.000 0.214 66 L C 1.215 178.067 176.870 -0.030 0.000 1.119 66 L CA 0.832 55.649 54.840 -0.039 0.000 0.809 66 L CB -0.076 41.944 42.059 -0.065 0.000 0.933 66 L HN 0.507 nan 8.230 nan 0.000 0.449 67 G N 0.622 109.408 108.800 -0.023 0.000 2.134 67 G HA2 -0.224 3.736 3.960 0.000 0.000 0.209 67 G HA3 -0.224 3.736 3.960 0.000 0.000 0.209 67 G C 0.159 175.046 174.900 -0.021 0.000 0.993 67 G CA -0.485 44.604 45.100 -0.019 0.000 0.669 67 G HN 0.225 nan 8.290 nan 0.000 0.519 68 I N 1.724 122.278 120.570 -0.025 0.000 2.471 68 I HA 0.213 4.383 4.170 0.000 0.000 0.286 68 I C -1.706 174.401 176.117 -0.016 0.000 1.079 68 I CA -1.870 59.415 61.300 -0.024 0.000 1.398 68 I CB 0.853 38.835 38.000 -0.031 0.000 1.403 68 I HN -0.106 nan 8.210 nan 0.000 0.530 69 P HA 0.220 nan 4.420 nan 0.000 0.267 69 P C -0.858 176.439 177.300 -0.006 0.000 1.209 69 P CA 0.136 63.231 63.100 -0.008 0.000 0.763 69 P CB 0.503 32.199 31.700 -0.008 0.000 0.816 70 L N 2.430 123.651 121.223 -0.003 0.000 2.354 70 L HA 0.730 5.070 4.340 0.000 0.000 0.269 70 L C 0.548 177.419 176.870 0.002 0.000 1.005 70 L CA -0.328 54.512 54.840 -0.001 0.000 0.819 70 L CB 2.445 44.503 42.059 -0.001 0.000 1.311 70 L HN 0.330 nan 8.230 nan 0.000 0.423 71 T N -0.252 114.305 114.554 0.004 0.000 2.812 71 T HA 0.624 4.974 4.350 0.000 0.000 0.294 71 T C -0.804 173.900 174.700 0.008 0.000 1.159 71 T CA -0.265 61.838 62.100 0.006 0.000 1.008 71 T CB 1.918 70.791 68.868 0.008 0.000 1.289 71 T HN 0.744 nan 8.240 nan 0.000 0.514 72 T N 0.495 115.054 114.554 0.008 0.000 2.950 72 T HA 0.677 5.027 4.350 0.000 0.000 0.288 72 T C -0.489 174.217 174.700 0.010 0.000 1.035 72 T CA -0.827 61.278 62.100 0.008 0.000 1.028 72 T CB 1.158 70.029 68.868 0.004 0.000 1.109 72 T HN 0.453 nan 8.240 nan 0.000 0.514 73 L N 2.103 123.331 121.223 0.008 0.000 2.433 73 L HA 0.386 4.726 4.340 0.000 0.000 0.284 73 L C 0.118 176.990 176.870 0.004 0.000 1.120 73 L CA 0.391 55.236 54.840 0.009 0.000 0.879 73 L CB -1.025 41.038 42.059 0.007 0.000 1.232 73 L HN 0.735 nan 8.230 nan 0.000 0.454 74 E N 2.625 122.831 120.200 0.011 0.000 2.254 74 E HA 0.457 4.807 4.350 0.000 0.000 0.258 74 E C 1.168 177.760 176.600 -0.013 0.000 1.033 74 E CA -0.013 56.388 56.400 0.001 0.000 0.893 74 E CB 0.652 30.363 29.700 0.017 0.000 1.204 74 E HN 0.446 nan 8.360 nan 0.000 0.425 75 K N 0.945 121.304 120.400 -0.069 0.000 2.015 75 K HA -0.201 4.119 4.320 0.000 0.000 0.220 75 K C 1.162 177.684 176.600 -0.130 0.000 1.055 75 K CA 2.453 58.640 56.287 -0.167 0.000 0.951 75 K CB -1.462 30.832 32.500 -0.343 0.000 0.725 75 K HN 0.782 nan 8.250 nan 0.000 0.449 76 H N -0.875 118.193 119.070 -0.003 0.000 2.412 76 H HA 0.538 5.094 4.556 0.000 0.000 0.239 76 H C -0.804 174.523 175.328 -0.002 0.000 1.388 76 H CA -0.688 55.358 56.048 -0.003 0.000 1.148 76 H CB -0.065 29.696 29.762 -0.002 0.000 1.637 76 H HN 0.200 nan 8.280 nan 0.000 0.542 77 S N 2.151 117.929 115.700 0.130 0.000 2.549 77 S HA -0.035 4.435 4.470 0.000 0.000 0.283 77 S C 0.446 175.081 174.600 0.058 0.000 1.320 77 S CA -0.411 57.834 58.200 0.075 0.000 1.058 77 S CB 0.823 64.050 63.200 0.046 0.000 0.882 77 S HN 0.655 nan 8.310 nan 0.000 0.498 78 N N 2.450 121.173 118.700 0.038 0.000 2.407 78 N HA 0.339 5.079 4.740 0.000 0.000 0.277 78 N C -1.209 174.313 175.510 0.021 0.000 0.995 78 N CA -0.432 52.634 53.050 0.026 0.000 0.903 78 N CB 0.755 39.252 38.487 0.018 0.000 1.218 78 N HN 0.454 nan 8.380 nan 0.000 0.487 79 I N 3.090 123.672 120.570 0.020 0.000 2.371 79 I HA 0.036 4.206 4.170 0.000 0.000 0.290 79 I C 1.424 177.552 176.117 0.018 0.000 1.028 79 I CA -0.380 60.931 61.300 0.018 0.000 1.345 79 I CB 1.018 39.029 38.000 0.019 0.000 1.407 79 I HN 0.496 nan 8.210 nan 0.000 0.501 80 D N 6.312 126.723 120.400 0.018 0.000 2.123 80 D HA 0.082 4.723 4.640 0.000 0.000 0.200 80 D C 0.387 176.701 176.300 0.023 0.000 0.976 80 D CA 1.679 55.691 54.000 0.021 0.000 0.831 80 D CB 0.522 41.335 40.800 0.022 0.000 0.974 80 D HN 0.310 nan 8.370 nan 0.000 0.469 81 I N 0.166 120.749 120.570 0.020 0.000 2.667 81 I HA 0.045 4.215 4.170 0.000 0.000 0.288 81 I C -0.968 175.155 176.117 0.009 0.000 1.267 81 I CA -0.259 61.050 61.300 0.015 0.000 1.055 81 I CB 2.568 40.584 38.000 0.028 0.000 1.294 81 I HN -0.348 nan 8.210 nan 0.000 0.429 82 T N 6.666 121.222 114.554 0.003 0.000 2.795 82 T HA 0.616 4.966 4.350 0.000 0.000 0.282 82 T C -0.139 174.551 174.700 -0.017 0.000 0.980 82 T CA -0.255 61.846 62.100 0.002 0.000 1.012 82 T CB 1.086 69.964 68.868 0.017 0.000 0.936 82 T HN 0.253 nan 8.240 nan 0.000 0.457 83 I N 3.310 123.872 120.570 -0.013 0.000 2.362 83 I HA 0.470 4.640 4.170 0.000 0.000 0.289 83 I C -0.319 175.790 176.117 -0.014 0.000 0.994 83 I CA -0.605 60.681 61.300 -0.023 0.000 1.158 83 I CB 1.479 39.473 38.000 -0.011 0.000 1.315 83 I HN 0.480 nan 8.210 nan 0.000 0.451 84 D N 3.561 123.942 120.400 -0.031 0.000 2.570 84 D HA 0.538 5.179 4.640 0.000 0.000 0.244 84 D C -0.226 176.044 176.300 -0.049 0.000 1.178 84 D CA -0.165 53.813 54.000 -0.037 0.000 0.881 84 D CB 2.723 43.487 40.800 -0.060 0.000 1.453 84 D HN 0.564 nan 8.370 nan 0.000 0.447 85 G N -0.646 108.127 108.800 -0.045 0.000 2.525 85 G HA2 0.539 4.499 3.960 0.000 0.000 0.287 85 G HA3 0.539 4.499 3.960 0.000 0.000 0.287 85 G C -0.555 174.282 174.900 -0.106 0.000 1.350 85 G CA -0.007 45.062 45.100 -0.052 0.000 1.039 85 G HN 0.401 nan 8.290 nan 0.000 0.513 86 T N -2.307 112.189 114.554 -0.096 0.000 2.802 86 T HA 0.380 4.731 4.350 0.000 0.000 0.311 86 T C -0.419 174.231 174.700 -0.083 0.000 1.405 86 T CA -0.515 61.506 62.100 -0.131 0.000 1.016 86 T CB 1.778 70.560 68.868 -0.143 0.000 1.352 86 T HN 0.302 nan 8.240 nan 0.000 0.498 87 D N 1.134 121.485 120.400 -0.081 0.000 2.259 87 D HA 0.202 4.842 4.640 0.000 0.000 0.216 87 D C 0.196 176.477 176.300 -0.031 0.000 0.961 87 D CA 0.779 54.753 54.000 -0.043 0.000 0.878 87 D CB 0.593 41.373 40.800 -0.032 0.000 1.009 87 D HN 0.658 nan 8.370 nan 0.000 0.490 88 E N 0.003 120.178 120.200 -0.042 0.000 2.340 88 E HA 0.621 4.971 4.350 0.000 0.000 0.273 88 E C -0.878 175.696 176.600 -0.043 0.000 0.891 88 E CA -0.642 55.740 56.400 -0.031 0.000 0.757 88 E CB 3.234 32.923 29.700 -0.018 0.000 1.231 88 E HN -0.062 nan 8.360 nan 0.000 0.439 89 I N 1.772 122.321 120.570 -0.034 0.000 2.686 89 I HA 0.265 4.435 4.170 0.000 0.000 0.295 89 I C -1.549 174.555 176.117 -0.021 0.000 1.114 89 I CA -0.561 60.720 61.300 -0.032 0.000 1.038 89 I CB 1.612 39.589 38.000 -0.039 0.000 1.238 89 I HN 0.641 nan 8.210 nan 0.000 0.420 90 D N 6.064 126.454 120.400 -0.016 0.000 2.588 90 D HA 0.276 4.916 4.640 0.000 0.000 0.268 90 D C 0.386 176.681 176.300 -0.008 0.000 1.176 90 D CA -0.501 53.493 54.000 -0.011 0.000 1.080 90 D CB 0.880 41.673 40.800 -0.012 0.000 1.186 90 D HN 0.493 nan 8.370 nan 0.000 0.619 91 L N -0.546 120.674 121.223 -0.005 0.000 2.558 91 L HA 0.106 4.446 4.340 0.000 0.000 0.225 91 L C 1.067 177.937 176.870 -0.000 0.000 1.128 91 L CA 0.154 54.993 54.840 -0.002 0.000 0.868 91 L CB -0.465 41.594 42.059 0.000 0.000 1.006 91 L HN 0.262 nan 8.230 nan 0.000 0.454 92 N N 0.685 119.386 118.700 0.000 0.000 2.461 92 N HA 0.053 4.793 4.740 0.000 0.000 0.188 92 N C 0.960 176.473 175.510 0.005 0.000 1.134 92 N CA 0.253 53.305 53.050 0.003 0.000 0.878 92 N CB 0.266 38.755 38.487 0.004 0.000 0.972 92 N HN 0.216 nan 8.380 nan 0.000 0.456 93 L N -0.478 120.745 121.223 0.001 0.000 3.865 93 L HA -0.244 4.096 4.340 0.000 0.000 0.408 93 L C -0.693 176.182 176.870 0.009 0.000 1.209 93 L CA 0.200 55.039 54.840 -0.002 0.000 0.940 93 L CB -2.036 40.021 42.059 -0.003 0.000 1.971 93 L HN 0.181 nan 8.230 nan 0.000 0.899 94 N N 1.331 120.038 118.700 0.013 0.000 2.530 94 N HA 0.736 5.477 4.740 0.000 0.000 0.277 94 N C -0.084 175.435 175.510 0.016 0.000 1.168 94 N CA -0.159 52.909 53.050 0.031 0.000 0.979 94 N CB 1.477 39.980 38.487 0.027 0.000 1.141 94 N HN 0.234 nan 8.380 nan 0.000 0.459 95 L N 0.787 122.033 121.223 0.038 0.000 2.323 95 L HA 0.620 4.960 4.340 0.000 0.000 0.265 95 L C -0.448 176.431 176.870 0.015 0.000 1.012 95 L CA -1.044 53.783 54.840 -0.022 0.000 0.820 95 L CB 1.760 43.732 42.059 -0.144 0.000 1.334 95 L HN 0.186 nan 8.230 nan 0.000 0.427 96 I N 1.579 122.129 120.570 -0.033 0.000 2.418 96 I HA 0.505 4.675 4.170 0.000 0.000 0.287 96 I C -0.391 175.682 176.117 -0.073 0.000 1.008 96 I CA -0.457 60.843 61.300 -0.001 0.000 1.104 96 I CB 1.478 39.480 38.000 0.003 0.000 1.264 96 I HN 0.658 nan 8.210 nan 0.000 0.438 97 K N 2.647 123.002 120.400 -0.075 0.000 2.444 97 K HA 0.761 5.081 4.320 0.000 0.000 0.252 97 K C 0.313 176.919 176.600 0.010 0.000 0.993 97 K CA -0.588 55.617 56.287 -0.137 0.000 0.847 97 K CB 2.581 34.811 32.500 -0.450 0.000 1.340 97 K HN 0.777 nan 8.250 nan 0.000 0.446 98 G N 0.767 109.565 108.800 -0.003 0.000 2.159 98 G HA2 -0.186 3.775 3.960 0.000 0.000 0.170 98 G HA3 -0.186 3.775 3.960 0.000 0.000 0.170 98 G C 0.530 175.427 174.900 -0.004 0.000 1.007 98 G CA -0.255 44.869 45.100 0.039 0.000 0.672 98 G HN 0.553 nan 8.290 nan 0.000 0.507 99 R N 0.322 120.804 120.500 -0.029 0.000 2.235 99 R HA 0.091 4.431 4.340 0.000 0.000 0.213 99 R C 2.489 178.728 176.300 -0.102 0.000 1.059 99 R CA 1.031 57.098 56.100 -0.054 0.000 0.997 99 R CB -0.041 30.241 30.300 -0.031 0.000 0.884 99 R HN 0.357 nan 8.270 nan 0.000 0.462 100 G N -0.826 107.925 108.800 -0.082 0.000 3.042 100 G HA2 0.180 4.140 3.960 0.000 0.000 0.212 100 G HA3 0.180 4.140 3.960 0.000 0.000 0.212 100 G C 0.820 175.656 174.900 -0.107 0.000 1.166 100 G CA 0.407 45.448 45.100 -0.098 0.000 0.767 100 G HN 0.414 nan 8.290 nan 0.000 0.546 101 G N -1.377 107.373 108.800 -0.084 0.000 2.159 101 G HA2 0.063 4.023 3.960 0.000 0.000 0.227 101 G HA3 0.063 4.023 3.960 0.000 0.000 0.227 101 G C 0.790 175.811 174.900 0.201 0.000 0.986 101 G CA 0.447 45.577 45.100 0.050 0.000 0.651 101 G HN 1.276 nan 8.290 nan 0.000 0.523 102 A N 0.263 123.159 122.820 0.127 0.000 2.564 102 A HA 0.655 4.976 4.320 0.000 0.000 0.279 102 A C 2.065 179.728 177.584 0.131 0.000 1.232 102 A CA 0.849 52.963 52.037 0.128 0.000 0.950 102 A CB -0.296 18.763 19.000 0.099 0.000 1.138 102 A HN 1.263 nan 8.150 nan 0.000 0.526 103 L N -2.509 118.804 121.223 0.150 0.000 2.081 103 L HA -0.153 4.187 4.340 0.000 0.000 0.212 103 L C 1.897 178.872 176.870 0.175 0.000 1.080 103 L CA 1.673 56.643 54.840 0.217 0.000 0.754 103 L CB -1.285 40.901 42.059 0.212 0.000 0.893 103 L HN 0.062 nan 8.230 nan 0.000 0.433 104 V N 0.247 120.218 119.914 0.095 0.000 2.283 104 V HA -0.165 3.955 4.120 0.000 0.000 0.243 104 V C 2.891 179.001 176.094 0.027 0.000 1.039 104 V CA 1.965 64.280 62.300 0.026 0.000 1.016 104 V CB -0.629 31.207 31.823 0.021 0.000 0.650 104 V HN 0.413 nan 8.190 nan 0.000 0.449 105 R N -0.161 120.371 120.500 0.053 0.000 2.096 105 R HA -0.171 4.169 4.340 0.000 0.000 0.235 105 R C 2.297 178.640 176.300 0.071 0.000 1.127 105 R CA 1.585 57.713 56.100 0.047 0.000 0.968 105 R CB -0.308 30.020 30.300 0.047 0.000 0.861 105 R HN 0.614 nan 8.270 nan 0.000 0.440 106 E N 0.651 120.924 120.200 0.121 0.000 2.085 106 E HA -0.241 4.109 4.350 0.000 0.000 0.194 106 E C 1.958 178.698 176.600 0.233 0.000 0.994 106 E CA 1.331 57.837 56.400 0.176 0.000 0.801 106 E CB 0.016 29.848 29.700 0.220 0.000 0.743 106 E HN 0.203 nan 8.360 nan 0.000 0.453 107 K N 0.560 121.069 120.400 0.181 0.000 2.057 107 K HA -0.164 4.156 4.320 0.000 0.000 0.206 107 K C 2.175 178.738 176.600 -0.062 0.000 1.050 107 K CA 0.760 57.004 56.287 -0.072 0.000 0.935 107 K CB -0.048 32.183 32.500 -0.449 0.000 0.715 107 K HN 0.022 nan 8.250 nan 0.000 0.439 108 L N 0.788 121.989 121.223 -0.037 0.000 2.027 108 L HA -0.108 4.233 4.340 0.000 0.000 0.206 108 L C 1.949 178.819 176.870 0.001 0.000 1.074 108 L CA 1.420 56.241 54.840 -0.031 0.000 0.745 108 L CB -0.476 41.569 42.059 -0.024 0.000 0.898 108 L HN -0.002 nan 8.230 nan 0.000 0.433 109 V N 0.386 120.315 119.914 0.026 0.000 2.287 109 V HA -0.330 3.790 4.120 0.000 0.000 0.248 109 V C 2.819 178.938 176.094 0.041 0.000 1.053 109 V CA 1.817 64.137 62.300 0.034 0.000 1.027 109 V CB -1.457 30.391 31.823 0.042 0.000 0.646 109 V HN 0.626 nan 8.190 nan 0.000 0.447 110 A N 0.456 123.318 122.820 0.069 0.000 1.930 110 A HA -0.166 4.154 4.320 0.000 0.000 0.217 110 A C 2.486 180.099 177.584 0.049 0.000 1.175 110 A CA 1.978 54.064 52.037 0.082 0.000 0.627 110 A CB -0.629 18.474 19.000 0.173 0.000 0.815 110 A HN 0.691 nan 8.150 nan 0.000 0.443 111 S N -0.881 114.832 115.700 0.021 0.000 2.481 111 S HA 0.002 4.472 4.470 0.000 0.000 0.231 111 S C 1.384 175.985 174.600 0.002 0.000 0.996 111 S CA 1.154 59.352 58.200 -0.003 0.000 0.942 111 S CB -0.323 62.853 63.200 -0.040 0.000 0.768 111 S HN 0.308 nan 8.310 nan 0.000 0.520 112 S N 1.391 117.096 115.700 0.009 0.000 2.660 112 S HA 0.363 4.833 4.470 0.000 0.000 0.227 112 S C 0.043 174.654 174.600 0.018 0.000 0.948 112 S CA -0.386 57.821 58.200 0.012 0.000 0.948 112 S CB 0.012 63.219 63.200 0.012 0.000 0.779 112 S HN 0.450 nan 8.310 nan 0.000 0.487 113 S N 0.199 115.910 115.700 0.019 0.000 2.536 113 S HA 0.347 4.817 4.470 0.000 0.000 0.298 113 S C 0.850 175.460 174.600 0.018 0.000 1.083 113 S CA -0.666 57.545 58.200 0.019 0.000 0.995 113 S CB 1.918 65.130 63.200 0.021 0.000 1.058 113 S HN 0.152 nan 8.310 nan 0.000 0.488 114 S N 0.971 116.682 115.700 0.017 0.000 2.461 114 S HA 0.191 4.661 4.470 0.000 0.000 0.228 114 S C -0.027 174.583 174.600 0.016 0.000 1.005 114 S CA 0.571 58.782 58.200 0.017 0.000 0.942 114 S CB -0.123 63.088 63.200 0.018 0.000 0.776 114 S HN 0.470 nan 8.310 nan 0.000 0.514 115 L N 1.194 122.425 121.223 0.013 0.000 2.470 115 L HA 0.548 4.888 4.340 0.000 0.000 0.268 115 L C -1.491 175.374 176.870 -0.009 0.000 0.964 115 L CA -0.499 54.343 54.840 0.003 0.000 0.839 115 L CB 1.936 44.000 42.059 0.008 0.000 1.276 115 L HN 0.031 nan 8.230 nan 0.000 0.403 116 L N 5.968 127.183 121.223 -0.014 0.000 2.272 116 L HA 0.633 4.973 4.340 0.000 0.000 0.289 116 L C -1.001 175.829 176.870 -0.066 0.000 1.032 116 L CA 0.111 54.938 54.840 -0.020 0.000 0.810 116 L CB 0.994 43.062 42.059 0.015 0.000 1.205 116 L HN 0.476 nan 8.230 nan 0.000 0.422 117 I N 6.446 126.957 120.570 -0.098 0.000 2.355 117 I HA 0.357 4.527 4.170 0.000 0.000 0.288 117 I C -0.555 175.495 176.117 -0.112 0.000 0.999 117 I CA -0.480 60.724 61.300 -0.160 0.000 1.163 117 I CB 1.292 39.134 38.000 -0.263 0.000 1.316 117 I HN 0.391 nan 8.210 nan 0.000 0.454 118 I N 7.514 128.022 120.570 -0.104 0.000 2.336 118 I HA 0.454 4.624 4.170 0.000 0.000 0.292 118 I C 0.112 176.187 176.117 -0.070 0.000 0.991 118 I CA -0.489 60.761 61.300 -0.084 0.000 1.227 118 I CB 1.453 39.401 38.000 -0.087 0.000 1.366 118 I HN 0.485 nan 8.210 nan 0.000 0.466 119 I N 2.534 123.075 120.570 -0.049 0.000 2.740 119 I HA 1.035 5.205 4.170 0.000 0.000 0.303 119 I C 0.061 176.168 176.117 -0.017 0.000 1.044 119 I CA -0.528 60.758 61.300 -0.023 0.000 1.064 119 I CB 2.385 40.389 38.000 0.007 0.000 1.249 119 I HN 0.606 nan 8.210 nan 0.000 0.433 120 G N 3.028 111.820 108.800 -0.013 0.000 2.349 120 G HA2 0.395 4.356 3.960 0.000 0.000 0.294 120 G HA3 0.395 4.356 3.960 0.000 0.000 0.294 120 G C -2.236 172.647 174.900 -0.028 0.000 1.380 120 G CA -0.511 44.579 45.100 -0.016 0.000 0.811 120 G HN 0.950 nan 8.290 nan 0.000 0.519 121 D N -1.171 119.206 120.400 -0.039 0.000 2.478 121 D HA 0.418 5.058 4.640 0.000 0.000 0.263 121 D C 1.020 177.271 176.300 -0.082 0.000 1.153 121 D CA -0.531 53.423 54.000 -0.076 0.000 1.038 121 D CB 1.346 42.092 40.800 -0.090 0.000 1.120 121 D HN 0.406 nan 8.370 nan 0.000 0.564 122 E N -0.785 119.333 120.200 -0.136 0.000 2.171 122 E HA -0.223 4.127 4.350 0.000 0.000 0.197 122 E C 1.753 178.330 176.600 -0.040 0.000 0.997 122 E CA 1.665 58.005 56.400 -0.099 0.000 0.810 122 E CB -0.116 29.490 29.700 -0.158 0.000 0.738 122 E HN 0.575 nan 8.360 nan 0.000 0.467 123 S N 0.292 115.974 115.700 -0.030 0.000 2.515 123 S HA -0.022 4.448 4.470 0.000 0.000 0.231 123 S C 1.534 176.135 174.600 0.001 0.000 0.987 123 S CA 0.481 58.685 58.200 0.007 0.000 0.936 123 S CB 0.108 63.321 63.200 0.022 0.000 0.766 123 S HN 0.061 nan 8.310 nan 0.000 0.528 124 K N 0.531 120.923 120.400 -0.013 0.000 2.314 124 K HA 0.297 4.617 4.320 0.000 0.000 0.198 124 K C 0.336 176.927 176.600 -0.015 0.000 1.045 124 K CA -0.078 56.200 56.287 -0.015 0.000 0.988 124 K CB -0.588 31.896 32.500 -0.026 0.000 0.783 124 K HN 0.378 nan 8.250 nan 0.000 0.484 125 L N 1.632 122.847 121.223 -0.013 0.000 2.369 125 L HA 0.049 4.389 4.340 0.000 0.000 0.279 125 L C -0.863 176.005 176.870 -0.003 0.000 1.108 125 L CA 0.079 54.912 54.840 -0.011 0.000 0.852 125 L CB 0.240 42.292 42.059 -0.011 0.000 1.169 125 L HN 0.042 nan 8.230 nan 0.000 0.452 126 C N 3.602 122.899 119.300 -0.004 0.000 2.291 126 C HA 0.400 4.860 4.460 0.000 0.000 0.322 126 C C 1.439 176.428 174.990 -0.001 0.000 1.205 126 C CA -0.107 58.911 59.018 -0.000 0.000 1.495 126 C CB 0.328 28.066 27.740 -0.003 0.000 2.127 126 C HN 0.938 nan 8.230 nan 0.000 0.452 127 T N -1.690 112.866 114.554 0.003 0.000 3.069 127 T HA 0.072 4.422 4.350 0.000 0.000 0.252 127 T C 0.544 175.246 174.700 0.004 0.000 1.053 127 T CA 0.412 62.514 62.100 0.003 0.000 0.964 127 T CB -0.187 68.684 68.868 0.006 0.000 1.005 127 T HN 0.558 nan 8.240 nan 0.000 0.532 128 N N 1.945 120.648 118.700 0.006 0.000 2.535 128 N HA 0.448 5.188 4.740 0.000 0.000 0.294 128 N C 0.438 175.950 175.510 0.004 0.000 1.408 128 N CA 0.273 53.327 53.050 0.007 0.000 0.927 128 N CB 0.880 39.375 38.487 0.013 0.000 1.276 128 N HN 0.712 nan 8.380 nan 0.000 0.505 129 G N 0.294 109.091 108.800 -0.005 0.000 2.650 129 G HA2 -0.160 3.800 3.960 0.000 0.000 0.686 129 G HA3 -0.160 3.800 3.960 0.000 0.000 0.686 129 G C -1.067 173.816 174.900 -0.029 0.000 1.205 129 G CA -0.917 44.173 45.100 -0.018 0.000 0.781 129 G HN 0.175 nan 8.290 nan 0.000 0.648 130 L N 1.248 122.436 121.223 -0.057 0.000 2.350 130 L HA 0.555 4.895 4.340 0.000 0.000 0.275 130 L C 1.569 178.360 176.870 -0.132 0.000 1.099 130 L CA 1.123 55.916 54.840 -0.078 0.000 0.808 130 L CB 1.248 43.254 42.059 -0.088 0.000 1.149 130 L HN 2.290 nan 8.230 nan 0.000 0.442 131 G N 3.062 111.803 108.800 -0.099 0.000 2.148 131 G HA2 -0.248 3.712 3.960 0.000 0.000 0.203 131 G HA3 -0.248 3.712 3.960 0.000 0.000 0.203 131 G C 0.436 175.361 174.900 0.042 0.000 0.993 131 G CA 0.151 45.170 45.100 -0.135 0.000 0.661 131 G HN 0.578 nan 8.290 nan 0.000 0.518 132 M N 0.894 120.539 119.600 0.075 0.000 2.371 132 M HA 0.169 4.649 4.480 0.000 0.000 0.246 132 M C 2.167 178.555 176.300 0.146 0.000 1.103 132 M CA 1.292 56.681 55.300 0.148 0.000 1.010 132 M CB 0.508 33.172 32.600 0.106 0.000 1.457 132 M HN 0.350 nan 8.290 nan 0.000 0.486 133 T N -2.205 112.418 114.554 0.116 0.000 3.086 133 T HA 0.534 4.884 4.350 0.000 0.000 0.250 133 T C 0.755 175.540 174.700 0.142 0.000 1.074 133 T CA 0.325 62.487 62.100 0.103 0.000 0.988 133 T CB 0.227 69.133 68.868 0.063 0.000 0.988 133 T HN 0.456 nan 8.240 nan 0.000 0.530 134 G N 0.634 109.561 108.800 0.212 0.000 2.350 134 G HA2 0.440 4.400 3.960 0.000 0.000 0.276 134 G HA3 0.440 4.400 3.960 0.000 0.000 0.276 134 G C -0.855 174.119 174.900 0.123 0.000 1.313 134 G CA -0.500 44.772 45.100 0.287 0.000 0.903 134 G HN 0.708 nan 8.290 nan 0.000 0.490 135 A N -0.760 122.043 122.820 -0.028 0.000 2.566 135 A HA 0.470 4.790 4.320 0.000 0.000 0.245 135 A C 0.476 177.952 177.584 -0.179 0.000 1.056 135 A CA 0.591 52.357 52.037 -0.451 0.000 0.757 135 A CB 0.013 18.888 19.000 -0.209 0.000 0.979 135 A HN 1.659 nan 8.150 nan 0.000 0.508 136 V N 6.739 126.571 119.914 -0.137 0.000 2.304 136 V HA 0.260 4.380 4.120 0.000 0.000 0.269 136 V C -2.270 173.882 176.094 0.096 0.000 1.036 136 V CA -1.404 60.933 62.300 0.062 0.000 0.840 136 V CB 0.907 32.866 31.823 0.227 0.000 1.036 136 V HN 0.748 nan 8.190 nan 0.000 0.466 137 P HA 0.428 nan 4.420 nan 0.000 0.280 137 P C -0.599 176.801 177.300 0.166 0.000 1.244 137 P CA -0.054 63.118 63.100 0.120 0.000 0.784 137 P CB 0.793 32.553 31.700 0.098 0.000 0.913 138 I N 1.726 122.408 120.570 0.187 0.000 2.439 138 I HA 0.265 4.435 4.170 0.000 0.000 0.285 138 I C 0.396 176.617 176.117 0.175 0.000 1.021 138 I CA -0.748 60.656 61.300 0.173 0.000 1.091 138 I CB 1.829 39.905 38.000 0.127 0.000 1.242 138 I HN 0.267 nan 8.210 nan 0.000 0.439 139 E N 7.585 127.874 120.200 0.149 0.000 2.289 139 E HA 0.562 4.912 4.350 0.000 0.000 0.278 139 E C -0.977 175.699 176.600 0.128 0.000 1.032 139 E CA -0.340 56.146 56.400 0.143 0.000 0.854 139 E CB 1.033 30.801 29.700 0.114 0.000 1.046 139 E HN 0.567 nan 8.360 nan 0.000 0.409 140 I N 0.787 121.445 120.570 0.146 0.000 3.095 140 I HA 0.400 4.570 4.170 0.000 0.000 0.310 140 I C -0.781 175.396 176.117 0.100 0.000 1.196 140 I CA -1.360 60.023 61.300 0.139 0.000 0.985 140 I CB 1.245 39.359 38.000 0.191 0.000 1.250 140 I HN 0.347 nan 8.210 nan 0.000 0.446 141 L N 1.658 122.934 121.223 0.088 0.000 2.467 141 L HA 0.193 4.533 4.340 0.000 0.000 0.270 141 L C 1.763 178.614 176.870 -0.031 0.000 1.205 141 L CA 0.122 54.980 54.840 0.031 0.000 0.828 141 L CB 0.979 43.104 42.059 0.111 0.000 1.101 141 L HN 0.953 nan 8.230 nan 0.000 0.479 142 T N -0.960 113.433 114.554 -0.269 0.000 2.896 142 T HA -0.104 4.246 4.350 0.000 0.000 0.263 142 T C 0.551 175.279 174.700 0.048 0.000 1.050 142 T CA 0.169 61.922 62.100 -0.578 0.000 1.140 142 T CB -0.213 68.121 68.868 -0.891 0.000 0.877 142 T HN 0.268 nan 8.240 nan 0.000 0.457 143 F N 3.292 123.226 119.950 -0.027 0.000 2.541 143 F HA 0.451 4.978 4.527 0.000 0.000 0.378 143 F C 1.364 177.219 175.800 0.092 0.000 1.068 143 F CA 0.231 58.261 58.000 0.050 0.000 1.199 143 F CB -0.155 38.850 39.000 0.009 0.000 1.091 143 F HN 0.488 nan 8.300 nan 0.000 0.555 144 G N 5.517 113.981 108.800 -0.560 0.000 2.198 144 G HA2 -0.423 3.537 3.960 0.000 0.000 0.260 144 G HA3 -0.423 3.537 3.960 0.000 0.000 0.260 144 G C 0.544 175.374 174.900 -0.117 0.000 1.025 144 G CA 0.682 45.509 45.100 -0.455 0.000 0.769 144 G HN 1.088 nan 8.290 nan 0.000 0.507 145 Y N -1.476 118.812 120.300 -0.020 0.000 2.224 145 Y HA 0.050 4.601 4.550 0.000 0.000 0.289 145 Y C 2.181 178.114 175.900 0.055 0.000 1.146 145 Y CA 1.655 59.805 58.100 0.084 0.000 1.182 145 Y CB -0.397 38.211 38.460 0.245 0.000 0.983 145 Y HN 0.394 nan 8.280 nan 0.000 0.524 146 E N 0.426 120.204 120.200 -0.704 0.000 2.160 146 E HA -0.217 4.133 4.350 0.000 0.000 0.195 146 E C 1.941 178.423 176.600 -0.197 0.000 0.991 146 E CA 1.450 57.571 56.400 -0.466 0.000 0.810 146 E CB -0.100 29.273 29.700 -0.546 0.000 0.742 146 E HN 0.440 nan 8.360 nan 0.000 0.466 147 K N 0.854 121.154 120.400 -0.166 0.000 2.116 147 K HA -0.032 4.288 4.320 0.000 0.000 0.203 147 K C 1.781 178.364 176.600 -0.029 0.000 1.052 147 K CA 0.613 56.848 56.287 -0.087 0.000 0.952 147 K CB 0.002 32.450 32.500 -0.087 0.000 0.729 147 K HN 0.027 nan 8.250 nan 0.000 0.446 148 I N 0.603 121.177 120.570 0.008 0.000 2.208 148 I HA -0.283 3.887 4.170 0.000 0.000 0.245 148 I C 2.003 178.143 176.117 0.038 0.000 1.097 148 I CA 1.247 62.576 61.300 0.048 0.000 1.363 148 I CB -0.289 37.773 38.000 0.102 0.000 1.051 148 I HN 0.124 nan 8.210 nan 0.000 0.413 149 I N 0.421 121.007 120.570 0.026 0.000 2.208 149 I HA -0.296 3.874 4.170 0.000 0.000 0.245 149 I C 2.655 178.731 176.117 -0.067 0.000 1.097 149 I CA 1.478 62.760 61.300 -0.031 0.000 1.363 149 I CB -0.476 37.420 38.000 -0.173 0.000 1.051 149 I HN 0.325 nan 8.210 nan 0.000 0.413 150 E N 1.155 121.317 120.200 -0.062 0.000 2.110 150 E HA -0.227 4.123 4.350 0.000 0.000 0.193 150 E C 1.791 178.385 176.600 -0.009 0.000 0.988 150 E CA 1.182 57.558 56.400 -0.041 0.000 0.804 150 E CB 0.073 29.753 29.700 -0.034 0.000 0.745 150 E HN 0.467 nan 8.360 nan 0.000 0.458 151 N N 0.537 119.235 118.700 -0.003 0.000 2.270 151 N HA -0.095 4.645 4.740 0.000 0.000 0.181 151 N C 1.933 177.443 175.510 -0.000 0.000 1.016 151 N CA 0.553 53.606 53.050 0.005 0.000 0.870 151 N CB -0.199 38.294 38.487 0.009 0.000 0.979 151 N HN 0.222 nan 8.380 nan 0.000 0.431 152 L N 0.282 121.504 121.223 -0.002 0.000 2.141 152 L HA -0.052 4.288 4.340 0.000 0.000 0.209 152 L C 1.787 178.645 176.870 -0.020 0.000 1.094 152 L CA 0.667 55.479 54.840 -0.047 0.000 0.763 152 L CB -0.212 41.808 42.059 -0.064 0.000 0.908 152 L HN 0.109 nan 8.230 nan 0.000 0.437 153 L N -0.845 120.408 121.223 0.051 0.000 2.478 153 L HA -0.099 4.242 4.340 0.000 0.000 0.223 153 L C 2.279 179.183 176.870 0.057 0.000 1.140 153 L CA 0.612 55.504 54.840 0.088 0.000 0.842 153 L CB -0.268 41.840 42.059 0.081 0.000 0.953 153 L HN 0.136 nan 8.230 nan 0.000 0.452 154 K N 0.429 120.851 120.400 0.036 0.000 2.209 154 K HA -0.023 4.297 4.320 0.000 0.000 0.204 154 K C 0.636 177.270 176.600 0.056 0.000 1.048 154 K CA 0.631 56.944 56.287 0.043 0.000 0.940 154 K CB -0.085 32.435 32.500 0.033 0.000 0.729 154 K HN 0.245 nan 8.250 nan 0.000 0.451 155 I N 2.446 123.029 120.570 0.022 0.000 2.598 155 I HA -0.144 4.026 4.170 0.000 0.000 0.284 155 I C 1.391 177.521 176.117 0.022 0.000 1.140 155 I CA -0.211 61.098 61.300 0.015 0.000 1.420 155 I CB 0.348 38.297 38.000 -0.086 0.000 1.387 155 I HN 0.187 nan 8.210 nan 0.000 0.553 156 Y N 3.548 123.853 120.300 0.009 0.000 2.274 156 Y HA -0.240 4.310 4.550 0.000 0.000 0.290 156 Y C 2.285 178.211 175.900 0.043 0.000 1.145 156 Y CA 1.384 59.499 58.100 0.025 0.000 1.203 156 Y CB -1.394 37.077 38.460 0.018 0.000 0.984 156 Y HN 0.662 nan 8.280 nan 0.000 0.533 157 T N -2.252 111.916 114.554 -0.644 0.000 3.085 157 T HA 0.110 4.460 4.350 0.000 0.000 0.263 157 T C 1.311 175.982 174.700 -0.049 0.000 1.127 157 T CA 0.942 62.806 62.100 -0.394 0.000 1.103 157 T CB -0.464 68.087 68.868 -0.529 0.000 0.921 157 T HN 0.502 nan 8.240 nan 0.000 0.510 158 L N -0.846 120.348 121.223 -0.048 0.000 2.731 158 L HA 0.391 4.731 4.340 0.000 0.000 0.240 158 L C 2.603 179.532 176.870 0.097 0.000 1.120 158 L CA -0.187 54.668 54.840 0.026 0.000 0.913 158 L CB -0.143 41.841 42.059 -0.126 0.000 1.213 158 L HN 0.083 nan 8.230 nan 0.000 0.515 159 K N 1.211 121.656 120.400 0.074 0.000 2.074 159 K HA -0.178 4.142 4.320 0.000 0.000 0.209 159 K C 1.963 178.619 176.600 0.094 0.000 1.048 159 K CA 1.784 58.127 56.287 0.092 0.000 0.926 159 K CB -0.197 32.357 32.500 0.090 0.000 0.713 159 K HN 0.397 nan 8.250 nan 0.000 0.444 160 G N 0.751 109.597 108.800 0.077 0.000 2.443 160 G HA2 -0.161 3.799 3.960 0.000 0.000 0.219 160 G HA3 -0.161 3.799 3.960 0.000 0.000 0.219 160 G C 0.610 175.534 174.900 0.040 0.000 1.131 160 G CA 0.268 45.403 45.100 0.058 0.000 0.775 160 G HN 0.311 nan 8.290 nan 0.000 0.547 161 C N 1.739 121.058 119.300 0.031 0.000 2.657 161 C HA 0.348 4.808 4.460 0.000 0.000 0.420 161 C C 1.150 176.136 174.990 -0.007 0.000 1.323 161 C CA -0.641 58.349 59.018 -0.048 0.000 1.894 161 C CB 0.082 27.769 27.740 -0.088 0.000 2.681 161 C HN 0.340 nan 8.230 nan 0.000 0.613 162 T N 3.435 117.957 114.554 -0.053 0.000 2.940 162 T HA 0.346 4.696 4.350 0.000 0.000 0.309 162 T C -0.532 174.131 174.700 -0.063 0.000 1.056 162 T CA 0.573 62.619 62.100 -0.090 0.000 1.137 162 T CB -0.005 68.814 68.868 -0.083 0.000 0.976 162 T HN 0.754 nan 8.240 nan 0.000 0.547 163 Y N -2.085 118.084 120.300 -0.219 0.000 2.609 163 Y HA 0.754 5.304 4.550 0.000 0.000 0.336 163 Y C -0.867 174.959 175.900 -0.123 0.000 1.129 163 Y CA -1.594 56.286 58.100 -0.366 0.000 1.040 163 Y CB 0.759 38.562 38.460 -1.095 0.000 1.310 163 Y HN 0.709 nan 8.280 nan 0.000 0.460 164 K N 2.106 122.563 120.400 0.095 0.000 2.550 164 K HA 0.675 4.995 4.320 0.000 0.000 0.252 164 K C -1.684 175.017 176.600 0.169 0.000 0.943 164 K CA -0.535 55.788 56.287 0.059 0.000 0.806 164 K CB 1.838 34.359 32.500 0.034 0.000 1.289 164 K HN 0.992 nan 8.250 nan 0.000 0.435 165 I N 1.371 122.037 120.570 0.161 0.000 2.752 165 I HA 0.172 4.342 4.170 0.000 0.000 0.287 165 I C 0.872 177.017 176.117 0.046 0.000 1.188 165 I CA -0.333 61.031 61.300 0.107 0.000 1.427 165 I CB 0.888 38.921 38.000 0.054 0.000 1.365 165 I HN 0.739 nan 8.210 nan 0.000 0.585 166 R N 7.126 127.649 120.500 0.039 0.000 2.267 166 R HA 0.283 4.623 4.340 0.000 0.000 0.319 166 R C -0.793 175.521 176.300 0.024 0.000 1.067 166 R CA -0.314 55.812 56.100 0.043 0.000 0.936 166 R CB 0.367 30.703 30.300 0.059 0.000 1.006 166 R HN 0.607 nan 8.270 nan 0.000 0.452 167 K N 3.939 124.349 120.400 0.017 0.000 2.221 167 K HA 0.573 4.893 4.320 0.000 0.000 0.243 167 K C -0.597 176.027 176.600 0.040 0.000 0.968 167 K CA -1.154 55.148 56.287 0.025 0.000 0.846 167 K CB 1.768 34.265 32.500 -0.004 0.000 1.141 167 K HN 0.424 nan 8.250 nan 0.000 0.434 168 R N 1.530 122.073 120.500 0.072 0.000 2.522 168 R HA 0.152 4.492 4.340 0.000 0.000 0.273 168 R C -0.972 175.367 176.300 0.066 0.000 1.133 168 R CA -0.921 55.221 56.100 0.069 0.000 0.969 168 R CB 1.183 31.560 30.300 0.128 0.000 1.235 168 R HN 0.781 nan 8.270 nan 0.000 0.433 169 N N 1.024 119.747 118.700 0.038 0.000 2.740 169 N HA -0.204 4.536 4.740 0.000 0.000 0.248 169 N C 0.796 176.319 175.510 0.022 0.000 1.062 169 N CA 1.760 54.828 53.050 0.029 0.000 0.704 169 N CB -1.117 37.392 38.487 0.037 0.000 0.968 169 N HN 1.099 nan 8.380 nan 0.000 0.547 170 G N -1.755 107.054 108.800 0.014 0.000 2.189 170 G HA2 -0.338 3.622 3.960 0.000 0.000 0.267 170 G HA3 -0.338 3.622 3.960 0.000 0.000 0.267 170 G C -0.211 174.691 174.900 0.003 0.000 0.975 170 G CA 0.905 46.008 45.100 0.006 0.000 0.644 170 G HN 0.599 nan 8.290 nan 0.000 0.537 171 E N -0.770 119.437 120.200 0.011 0.000 2.336 171 E HA 0.536 4.887 4.350 0.000 0.000 0.267 171 E C 0.009 176.600 176.600 -0.016 0.000 0.906 171 E CA -1.296 55.102 56.400 -0.004 0.000 0.781 171 E CB 1.758 31.462 29.700 0.007 0.000 1.261 171 E HN 0.199 nan 8.360 nan 0.000 0.436 172 I N 2.292 122.806 120.570 -0.093 0.000 2.752 172 I HA -0.089 4.081 4.170 0.000 0.000 0.286 172 I C 0.440 176.513 176.117 -0.073 0.000 1.180 172 I CA 0.191 61.364 61.300 -0.211 0.000 1.404 172 I CB -0.293 37.359 38.000 -0.580 0.000 1.389 172 I HN 0.391 nan 8.210 nan 0.000 0.549 173 F N 8.473 128.352 119.950 -0.118 0.000 2.608 173 F HA 0.193 4.720 4.527 0.000 0.000 0.380 173 F C 0.140 175.983 175.800 0.071 0.000 1.083 173 F CA 0.171 58.161 58.000 -0.017 0.000 1.266 173 F CB 0.205 39.204 39.000 -0.000 0.000 1.076 173 F HN 0.213 nan 8.300 nan 0.000 0.574 174 I N 6.301 126.489 120.570 -0.637 0.000 2.362 174 I HA 0.177 4.347 4.170 0.000 0.000 0.289 174 I C 0.226 175.791 176.117 -0.920 0.000 0.994 174 I CA -0.748 60.273 61.300 -0.465 0.000 1.158 174 I CB 1.685 39.558 38.000 -0.211 0.000 1.315 174 I HN 0.685 nan 8.210 nan 0.000 0.451 175 T N 0.376 114.632 114.554 -0.498 0.000 2.828 175 T HA 0.105 4.456 4.350 0.000 0.000 0.290 175 T C 0.875 175.489 174.700 -0.144 0.000 1.019 175 T CA -0.534 61.411 62.100 -0.258 0.000 1.031 175 T CB 1.126 70.029 68.868 0.059 0.000 1.001 175 T HN 0.474 nan 8.240 nan 0.000 0.531 176 D N 0.781 121.159 120.400 -0.037 0.000 2.228 176 D HA -0.110 4.530 4.640 0.000 0.000 0.203 176 D C 1.326 177.613 176.300 -0.023 0.000 0.988 176 D CA 1.144 55.133 54.000 -0.018 0.000 0.864 176 D CB -0.156 40.659 40.800 0.026 0.000 0.928 176 D HN 0.589 nan 8.370 nan 0.000 0.469 177 N N 0.834 119.524 118.700 -0.016 0.000 2.314 177 N HA -0.027 4.713 4.740 0.000 0.000 0.200 177 N C -0.067 175.417 175.510 -0.042 0.000 1.135 177 N CA 0.084 53.122 53.050 -0.020 0.000 0.835 177 N CB 0.613 39.098 38.487 -0.003 0.000 0.989 177 N HN -0.002 nan 8.380 nan 0.000 0.478 178 K N 0.480 120.841 120.400 -0.066 0.000 3.167 178 K HA -0.111 4.209 4.320 0.000 0.000 0.272 178 K C -0.649 175.880 176.600 -0.119 0.000 1.137 178 K CA 0.456 56.688 56.287 -0.092 0.000 0.800 178 K CB -1.988 30.467 32.500 -0.076 0.000 1.253 178 K HN 0.376 nan 8.250 nan 0.000 0.497 179 N N -0.312 118.334 118.700 -0.090 0.000 2.619 179 N HA 0.438 5.178 4.740 0.000 0.000 0.294 179 N C -0.112 175.404 175.510 0.010 0.000 1.279 179 N CA -0.510 52.481 53.050 -0.098 0.000 0.867 179 N CB 0.510 38.991 38.487 -0.009 0.000 1.329 179 N HN -0.116 nan 8.380 nan 0.000 0.557 180 Y N 0.217 120.514 120.300 -0.006 0.000 2.488 180 Y HA 0.546 5.096 4.550 0.000 0.000 0.325 180 Y C 0.360 176.313 175.900 0.088 0.000 1.204 180 Y CA -0.786 57.315 58.100 0.002 0.000 1.229 180 Y CB 0.747 39.145 38.460 -0.104 0.000 1.274 180 Y HN 0.208 nan 8.280 nan 0.000 0.493 181 I N 1.471 122.227 120.570 0.311 0.000 2.436 181 I HA 0.347 4.518 4.170 0.000 0.000 0.289 181 I C -1.017 175.218 176.117 0.196 0.000 1.010 181 I CA -0.924 60.521 61.300 0.242 0.000 1.098 181 I CB 2.009 40.152 38.000 0.238 0.000 1.266 181 I HN 0.202 nan 8.210 nan 0.000 0.434 182 V N 6.192 126.240 119.914 0.222 0.000 2.435 182 V HA 0.417 4.537 4.120 0.000 0.000 0.290 182 V C -0.819 175.422 176.094 0.245 0.000 1.030 182 V CA -0.278 62.162 62.300 0.234 0.000 0.881 182 V CB 1.765 33.758 31.823 0.284 0.000 0.983 182 V HN 0.573 nan 8.190 nan 0.000 0.445 183 D N 5.889 126.374 120.400 0.141 0.000 2.193 183 D HA 0.396 5.036 4.640 0.000 0.000 0.244 183 D C -0.777 175.442 176.300 -0.134 0.000 1.064 183 D CA 0.272 54.262 54.000 -0.017 0.000 0.845 183 D CB 1.526 42.237 40.800 -0.148 0.000 1.148 183 D HN 0.356 nan 8.370 nan 0.000 0.464 184 F N 1.567 121.352 119.950 -0.275 0.000 2.450 184 F HA 0.476 5.003 4.527 0.000 0.000 0.332 184 F C -0.091 175.413 175.800 -0.493 0.000 1.093 184 F CA -0.680 57.181 58.000 -0.231 0.000 1.003 184 F CB 1.003 39.936 39.000 -0.112 0.000 1.151 184 F HN 0.128 nan 8.300 nan 0.000 0.474 185 F N 2.808 122.707 119.950 -0.085 0.000 2.540 185 F HA 0.595 5.122 4.527 0.000 0.000 0.317 185 F C -0.912 174.761 175.800 -0.213 0.000 1.104 185 F CA -0.978 57.017 58.000 -0.008 0.000 0.913 185 F CB 1.420 40.410 39.000 -0.017 0.000 1.170 185 F HN 0.129 nan 8.300 nan 0.000 0.450 186 F N -0.185 119.903 119.950 0.230 0.000 2.546 186 F HA 0.462 4.989 4.527 0.000 0.000 0.320 186 F C 1.022 176.895 175.800 0.121 0.000 1.076 186 F CA -0.855 57.234 58.000 0.149 0.000 0.928 186 F CB 2.126 41.185 39.000 0.098 0.000 1.189 186 F HN 0.512 nan 8.300 nan 0.000 0.465 187 T N -3.157 111.548 114.554 0.252 0.000 2.990 187 T HA 0.313 4.663 4.350 0.000 0.000 0.250 187 T C 0.294 175.080 174.700 0.144 0.000 1.041 187 T CA 0.186 62.381 62.100 0.158 0.000 1.010 187 T CB 0.075 69.001 68.868 0.096 0.000 1.003 187 T HN 0.421 nan 8.240 nan 0.000 0.499 188 E N 1.493 121.801 120.200 0.179 0.000 2.316 188 E HA 0.575 4.925 4.350 0.000 0.000 0.258 188 E C -2.917 173.748 176.600 0.108 0.000 0.952 188 E CA -2.573 53.901 56.400 0.124 0.000 0.818 188 E CB 1.412 31.177 29.700 0.108 0.000 1.260 188 E HN 0.057 nan 8.360 nan 0.000 0.416 189 P HA 0.085 nan 4.420 nan 0.000 0.268 189 P C -0.523 176.712 177.300 -0.108 0.000 1.205 189 P CA 0.100 63.173 63.100 -0.045 0.000 0.771 189 P CB 0.285 31.964 31.700 -0.036 0.000 0.858 190 I N 1.572 121.948 120.570 -0.323 0.000 2.826 190 I HA -0.115 4.055 4.170 0.000 0.000 0.295 190 I C 1.261 177.266 176.117 -0.187 0.000 1.213 190 I CA 0.685 61.728 61.300 -0.429 0.000 1.436 190 I CB -0.190 37.436 38.000 -0.624 0.000 1.348 190 I HN 0.386 nan 8.210 nan 0.000 0.570 191 Q N 5.390 125.121 119.800 -0.116 0.000 2.259 191 Q HA 0.084 4.424 4.340 0.000 0.000 0.246 191 Q C -0.570 175.377 176.000 -0.088 0.000 0.920 191 Q CA -0.603 55.162 55.803 -0.063 0.000 0.895 191 Q CB 0.860 29.590 28.738 -0.015 0.000 1.220 191 Q HN 0.541 nan 8.270 nan 0.000 0.439 192 D N 2.628 123.010 120.400 -0.029 0.000 2.803 192 D HA -0.224 4.416 4.640 0.000 0.000 0.233 192 D C 0.560 176.828 176.300 -0.054 0.000 1.182 192 D CA 0.450 54.447 54.000 -0.004 0.000 0.726 192 D CB -0.589 40.255 40.800 0.074 0.000 0.987 192 D HN 0.571 nan 8.370 nan 0.000 0.412 193 L N 0.437 121.621 121.223 -0.064 0.000 1.990 193 L HA -0.171 4.169 4.340 0.000 0.000 0.213 193 L C 2.278 179.100 176.870 -0.079 0.000 1.072 193 L CA 1.762 56.547 54.840 -0.093 0.000 0.755 193 L CB -0.387 41.629 42.059 -0.072 0.000 0.889 193 L HN 0.479 nan 8.230 nan 0.000 0.432 194 L N -0.779 120.420 121.223 -0.040 0.000 2.046 194 L HA -0.196 4.144 4.340 0.000 0.000 0.208 194 L C 2.674 179.527 176.870 -0.029 0.000 1.077 194 L CA 1.143 55.968 54.840 -0.024 0.000 0.747 194 L CB -0.543 41.514 42.059 -0.004 0.000 0.896 194 L HN 0.330 nan 8.230 nan 0.000 0.432 195 E N -0.444 119.746 120.200 -0.016 0.000 2.077 195 E HA -0.185 4.165 4.350 0.000 0.000 0.193 195 E C 2.151 178.720 176.600 -0.052 0.000 0.989 195 E CA 1.799 58.202 56.400 0.005 0.000 0.800 195 E CB -0.281 29.470 29.700 0.084 0.000 0.746 195 E HN 0.450 nan 8.360 nan 0.000 0.452 196 T N 0.713 115.194 114.554 -0.122 0.000 2.708 196 T HA -0.168 4.182 4.350 0.000 0.000 0.266 196 T C 2.162 176.715 174.700 -0.246 0.000 1.037 196 T CA 1.354 63.332 62.100 -0.204 0.000 1.146 196 T CB -0.574 68.153 68.868 -0.236 0.000 0.865 196 T HN 0.241 nan 8.240 nan 0.000 0.435 197 C N 1.515 120.668 119.300 -0.246 0.000 2.376 197 C HA -0.150 4.310 4.460 0.000 0.000 0.275 197 C C 3.088 177.984 174.990 -0.156 0.000 1.200 197 C CA 1.434 60.255 59.018 -0.328 0.000 1.756 197 C CB -1.471 26.224 27.740 -0.075 0.000 2.050 197 C HN 0.603 nan 8.230 nan 0.000 0.460 198 T N -0.264 114.253 114.554 -0.062 0.000 2.777 198 T HA -0.138 4.212 4.350 0.000 0.000 0.266 198 T C 1.941 176.627 174.700 -0.024 0.000 1.040 198 T CA 1.270 63.362 62.100 -0.013 0.000 1.141 198 T CB -0.220 68.646 68.868 -0.002 0.000 0.868 198 T HN 0.549 nan 8.240 nan 0.000 0.444 199 R N 0.076 120.545 120.500 -0.052 0.000 2.119 199 R HA 0.203 4.543 4.340 0.000 0.000 0.222 199 R C 2.324 178.585 176.300 -0.066 0.000 1.088 199 R CA 0.671 56.747 56.100 -0.040 0.000 0.984 199 R CB -0.281 30.000 30.300 -0.031 0.000 0.884 199 R HN 0.387 nan 8.270 nan 0.000 0.447 200 I N 0.658 121.152 120.570 -0.126 0.000 2.133 200 I HA -0.268 3.902 4.170 0.000 0.000 0.238 200 I C 2.287 178.396 176.117 -0.014 0.000 1.074 200 I CA 1.099 62.326 61.300 -0.122 0.000 1.342 200 I CB -0.213 37.637 38.000 -0.251 0.000 1.053 200 I HN -0.027 nan 8.210 nan 0.000 0.404 201 K N 0.808 121.236 120.400 0.047 0.000 2.160 201 K HA -0.161 4.159 4.320 0.000 0.000 0.206 201 K C 1.886 178.506 176.600 0.034 0.000 1.047 201 K CA 1.726 58.065 56.287 0.087 0.000 0.930 201 K CB -0.107 32.456 32.500 0.106 0.000 0.720 201 K HN 0.148 nan 8.250 nan 0.000 0.450 202 M N 0.608 120.218 119.600 0.016 0.000 2.595 202 M HA 0.035 4.515 4.480 0.000 0.000 0.248 202 M C -0.035 176.271 176.300 0.010 0.000 1.119 202 M CA 0.525 55.832 55.300 0.011 0.000 1.079 202 M CB -0.555 32.049 32.600 0.007 0.000 1.472 202 M HN -0.127 nan 8.290 nan 0.000 0.501 203 T N 2.330 116.889 114.554 0.008 0.000 2.853 203 T HA 0.069 4.420 4.350 0.000 0.000 0.298 203 T C 0.525 175.239 174.700 0.024 0.000 0.978 203 T CA 0.230 62.337 62.100 0.011 0.000 1.152 203 T CB 0.362 69.230 68.868 -0.000 0.000 0.914 203 T HN 0.234 nan 8.240 nan 0.000 0.539 204 T N 3.548 118.118 114.554 0.026 0.000 2.867 204 T HA 0.392 4.743 4.350 0.000 0.000 0.297 204 T C 1.543 176.273 174.700 0.050 0.000 0.989 204 T CA 0.707 62.828 62.100 0.035 0.000 1.159 204 T CB 0.328 69.216 68.868 0.035 0.000 0.928 204 T HN 0.969 nan 8.240 nan 0.000 0.538 205 G N 2.424 111.258 108.800 0.056 0.000 2.194 205 G HA2 -0.229 3.731 3.960 0.000 0.000 0.236 205 G HA3 -0.229 3.731 3.960 0.000 0.000 0.236 205 G C 0.168 175.112 174.900 0.073 0.000 0.987 205 G CA -0.221 44.925 45.100 0.077 0.000 0.635 205 G HN 0.755 nan 8.290 nan 0.000 0.520 206 V N 1.492 121.441 119.914 0.058 0.000 2.498 206 V HA 0.425 4.545 4.120 0.000 0.000 0.279 206 V C 1.657 177.779 176.094 0.047 0.000 1.048 206 V CA 0.124 62.461 62.300 0.061 0.000 0.967 206 V CB 1.570 33.426 31.823 0.054 0.000 0.988 206 V HN 0.133 nan 8.190 nan 0.000 0.473 207 V N 2.956 122.898 119.914 0.047 0.000 2.341 207 V HA 0.148 4.268 4.120 0.000 0.000 0.240 207 V C 0.608 176.704 176.094 0.003 0.000 1.035 207 V CA 1.312 63.625 62.300 0.023 0.000 1.033 207 V CB -0.033 31.804 31.823 0.024 0.000 0.678 207 V HN 0.987 nan 8.190 nan 0.000 0.464 208 D N -2.658 117.747 120.400 0.010 0.000 2.779 208 D HA 0.323 4.964 4.640 0.000 0.000 0.331 208 D C -1.601 174.711 176.300 0.019 0.000 1.331 208 D CA -0.318 53.651 54.000 -0.052 0.000 0.866 208 D CB 1.919 42.618 40.800 -0.169 0.000 1.409 208 D HN 0.530 nan 8.370 nan 0.000 0.486 209 H N -2.926 116.131 119.070 -0.022 0.000 2.949 209 H HA 0.641 5.197 4.556 0.000 0.000 0.356 209 H C 0.379 175.733 175.328 0.043 0.000 1.212 209 H CA -0.757 55.297 56.048 0.010 0.000 1.136 209 H CB 1.418 31.168 29.762 -0.021 0.000 1.869 209 H HN 0.320 nan 8.280 nan 0.000 0.556 210 G N 0.429 109.391 108.800 0.271 0.000 3.233 210 G HA2 0.200 4.160 3.960 0.000 0.000 0.227 210 G HA3 0.200 4.160 3.960 0.000 0.000 0.227 210 G C -0.144 175.031 174.900 0.457 0.000 1.175 210 G CA -0.268 45.043 45.100 0.352 0.000 0.781 210 G HN 0.533 nan 8.290 nan 0.000 0.542 211 I N 1.097 121.967 120.570 0.500 0.000 2.312 211 I HA 0.310 4.480 4.170 0.000 0.000 0.291 211 I C -0.837 175.501 176.117 0.368 0.000 1.031 211 I CA -0.611 60.926 61.300 0.396 0.000 1.293 211 I CB 0.994 39.139 38.000 0.242 0.000 1.403 211 I HN -0.144 nan 8.210 nan 0.000 0.484 212 F N 6.310 126.282 119.950 0.037 0.000 2.347 212 F HA 0.426 4.953 4.527 0.000 0.000 0.366 212 F C 0.026 175.830 175.800 0.008 0.000 1.107 212 F CA -0.827 57.176 58.000 0.006 0.000 1.058 212 F CB 1.227 40.219 39.000 -0.013 0.000 1.236 212 F HN 0.035 nan 8.300 nan 0.000 0.456 213 V N 3.809 123.805 119.914 0.137 0.000 2.483 213 V HA 0.307 4.428 4.120 0.000 0.000 0.295 213 V C 0.153 176.281 176.094 0.057 0.000 1.035 213 V CA -1.181 61.167 62.300 0.080 0.000 0.896 213 V CB 1.520 33.374 31.823 0.052 0.000 0.986 213 V HN 0.751 nan 8.190 nan 0.000 0.447 214 N N 3.494 122.222 118.700 0.047 0.000 2.710 214 N HA -0.215 4.525 4.740 0.000 0.000 0.249 214 N C 0.431 175.964 175.510 0.038 0.000 1.059 214 N CA 1.312 54.382 53.050 0.033 0.000 0.720 214 N CB -0.595 37.904 38.487 0.021 0.000 0.983 214 N HN 0.784 nan 8.380 nan 0.000 0.544 215 M N -2.244 117.394 119.600 0.062 0.000 2.338 215 M HA 0.054 4.534 4.480 0.000 0.000 0.276 215 M C 0.077 176.414 176.300 0.061 0.000 1.057 215 M CA 0.299 55.641 55.300 0.070 0.000 1.079 215 M CB 0.536 33.211 32.600 0.126 0.000 1.547 215 M HN -0.156 nan 8.290 nan 0.000 0.549 216 T N 1.281 115.863 114.554 0.047 0.000 2.806 216 T HA 0.249 4.599 4.350 0.000 0.000 0.290 216 T C 0.449 175.150 174.700 0.001 0.000 0.966 216 T CA -0.222 61.887 62.100 0.015 0.000 1.060 216 T CB 1.293 70.159 68.868 -0.002 0.000 0.927 216 T HN 0.200 nan 8.240 nan 0.000 0.485 217 N N 1.110 119.801 118.700 -0.014 0.000 2.436 217 N HA 0.181 4.921 4.740 0.000 0.000 0.178 217 N C -0.292 175.201 175.510 -0.028 0.000 1.026 217 N CA 0.167 53.209 53.050 -0.015 0.000 0.880 217 N CB 0.573 39.052 38.487 -0.013 0.000 1.061 217 N HN 0.308 nan 8.380 nan 0.000 0.434 218 V N 0.374 120.247 119.914 -0.067 0.000 2.686 218 V HA 0.762 4.882 4.120 0.000 0.000 0.306 218 V C -1.130 174.901 176.094 -0.106 0.000 1.065 218 V CA -1.139 61.102 62.300 -0.097 0.000 0.894 218 V CB 1.678 33.373 31.823 -0.213 0.000 1.004 218 V HN 0.110 nan 8.190 nan 0.000 0.424 219 A N 5.279 128.056 122.820 -0.072 0.000 2.342 219 A HA 0.929 5.250 4.320 0.000 0.000 0.323 219 A C -1.032 176.524 177.584 -0.047 0.000 1.125 219 A CA -0.585 51.413 52.037 -0.065 0.000 0.785 219 A CB 1.163 20.137 19.000 -0.044 0.000 1.221 219 A HN 0.797 nan 8.150 nan 0.000 0.463 220 L N 3.619 124.816 121.223 -0.045 0.000 2.298 220 L HA 0.438 4.778 4.340 0.000 0.000 0.284 220 L C -0.942 175.920 176.870 -0.014 0.000 1.013 220 L CA -0.590 54.242 54.840 -0.012 0.000 0.824 220 L CB 1.197 43.260 42.059 0.007 0.000 1.221 220 L HN 0.483 nan 8.230 nan 0.000 0.418 221 I N 2.796 123.358 120.570 -0.014 0.000 2.359 221 I HA 0.151 4.321 4.170 0.000 0.000 0.284 221 I C 0.557 176.654 176.117 -0.033 0.000 1.018 221 I CA -0.254 61.030 61.300 -0.026 0.000 1.173 221 I CB 1.376 39.361 38.000 -0.025 0.000 1.326 221 I HN 0.563 nan 8.210 nan 0.000 0.462 222 S N 6.894 122.566 115.700 -0.046 0.000 2.510 222 S HA 0.368 4.838 4.470 0.000 0.000 0.279 222 S C 0.148 174.683 174.600 -0.109 0.000 1.284 222 S CA -0.739 57.423 58.200 -0.064 0.000 1.059 222 S CB 1.219 64.378 63.200 -0.069 0.000 0.901 222 S HN 0.332 nan 8.310 nan 0.000 0.491 223 K N 1.692 122.038 120.400 -0.090 0.000 2.095 223 K HA 0.281 4.601 4.320 0.000 0.000 0.252 223 K C 0.881 177.411 176.600 -0.116 0.000 0.977 223 K CA -0.608 55.618 56.287 -0.102 0.000 0.900 223 K CB 0.544 33.026 32.500 -0.030 0.000 1.060 223 K HN 0.762 nan 8.250 nan 0.000 0.449 224 H N 0.587 119.653 119.070 -0.007 0.000 2.387 224 H HA -0.150 4.406 4.556 0.000 0.000 0.299 224 H C 0.876 176.197 175.328 -0.011 0.000 1.090 224 H CA 1.946 57.988 56.048 -0.009 0.000 1.332 224 H CB 0.218 29.976 29.762 -0.007 0.000 1.386 224 H HN 0.657 nan 8.280 nan 0.000 0.516 225 D N -0.371 120.092 120.400 0.105 0.000 2.407 225 D HA -0.032 4.608 4.640 0.000 0.000 0.234 225 D C 1.729 178.043 176.300 0.024 0.000 1.029 225 D CA 0.870 54.901 54.000 0.052 0.000 0.937 225 D CB -0.623 40.200 40.800 0.037 0.000 0.882 225 D HN 0.523 nan 8.370 nan 0.000 0.531 226 G N -0.274 108.533 108.800 0.013 0.000 2.267 226 G HA2 -0.334 3.626 3.960 0.000 0.000 0.257 226 G HA3 -0.334 3.626 3.960 0.000 0.000 0.257 226 G C 0.655 175.547 174.900 -0.014 0.000 0.998 226 G CA 0.855 45.950 45.100 -0.009 0.000 0.620 226 G HN 0.875 nan 8.290 nan 0.000 0.529 227 T N -1.525 113.025 114.554 -0.006 0.000 2.766 227 T HA 0.585 4.935 4.350 0.000 0.000 0.295 227 T C 0.110 174.803 174.700 -0.010 0.000 1.024 227 T CA 0.111 62.208 62.100 -0.005 0.000 1.018 227 T CB 2.232 71.101 68.868 0.002 0.000 1.002 227 T HN 0.933 nan 8.240 nan 0.000 0.532 228 V N 2.024 121.938 119.914 -0.001 0.000 2.487 228 V HA 0.461 4.581 4.120 0.000 0.000 0.298 228 V C -0.358 175.742 176.094 0.010 0.000 1.028 228 V CA -1.023 61.278 62.300 0.002 0.000 0.860 228 V CB 1.375 33.207 31.823 0.015 0.000 0.991 228 V HN 0.917 nan 8.190 nan 0.000 0.427 229 L N 4.905 126.131 121.223 0.005 0.000 2.276 229 L HA 0.584 4.924 4.340 0.000 0.000 0.286 229 L C 0.331 177.211 176.870 0.016 0.000 1.061 229 L CA 0.864 55.709 54.840 0.010 0.000 0.807 229 L CB 1.409 43.469 42.059 0.003 0.000 1.177 229 L HN 0.730 nan 8.230 nan 0.000 0.429 230 T N 6.468 121.040 114.554 0.029 0.000 2.767 230 T HA 0.609 4.959 4.350 0.000 0.000 0.284 230 T C -0.480 174.237 174.700 0.028 0.000 0.973 230 T CA -0.227 61.897 62.100 0.040 0.000 0.996 230 T CB 0.598 69.512 68.868 0.078 0.000 0.927 230 T HN 0.321 nan 8.240 nan 0.000 0.456 231 L N 4.047 125.279 121.223 0.014 0.000 2.329 231 L HA 0.647 4.988 4.340 0.000 0.000 0.279 231 L C 0.093 176.968 176.870 0.008 0.000 1.014 231 L CA -0.670 54.175 54.840 0.009 0.000 0.814 231 L CB 1.365 43.423 42.059 -0.001 0.000 1.257 231 L HN 0.541 nan 8.230 nan 0.000 0.424 232 N N 1.481 120.190 118.700 0.015 0.000 2.500 232 N HA 0.344 5.084 4.740 0.000 0.000 0.291 232 N C -1.301 174.218 175.510 0.015 0.000 1.092 232 N CA -0.710 52.352 53.050 0.019 0.000 0.890 232 N CB 1.397 39.908 38.487 0.040 0.000 1.466 232 N HN 0.408 nan 8.380 nan 0.000 0.507 233 K N 2.016 122.422 120.400 0.010 0.000 2.281 233 K HA 0.567 4.887 4.320 0.000 0.000 0.272 233 K C -0.629 175.980 176.600 0.014 0.000 1.048 233 K CA -0.372 55.921 56.287 0.011 0.000 0.898 233 K CB 0.601 33.106 32.500 0.008 0.000 1.128 233 K HN 0.520 nan 8.250 nan 0.000 0.460 234 K N 2.402 122.811 120.400 0.015 0.000 2.263 234 K HA 0.622 4.942 4.320 0.000 0.000 0.282 234 K C -0.683 175.925 176.600 0.013 0.000 1.089 234 K CA 0.556 56.852 56.287 0.015 0.000 0.907 234 K CB -0.279 32.230 32.500 0.016 0.000 1.148 234 K HN 0.791 nan 8.250 nan 0.000 0.470 235 Y N 0.000 120.307 120.300 0.012 0.000 2.660 235 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 235 Y CA 0.000 58.106 58.100 0.011 0.000 1.940 235 Y CB 0.000 nan 38.460 nan 0.000 1.050 235 Y HN 0.000 nan 8.280 nan 0.000 0.758