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 3ooi_1_A DATA FIRST_RESID 0 DATA SEQUENCE SKELRQLQED RKNDKKPPPY KHIKVNRPIG RVQIFTADLS EIPRCNCKAT DATA SEQUENCE DENPCGIDSE CINRMLLYEC HPTVCPAGGR CQNQCFSKRQ YPEVEIFRTL DATA SEQUENCE QRGWGLRTKT DIKKGEFVNE YVGELIDEEE CRARIRYAQE HDITNFYMLT DATA SEQUENCE LDKDRIIDAG PKGNYARFMN HCCQPNCETQ KWSVNGDTRV GLFALSDIKA DATA SEQUENCE GTELTFNYNL ECLGNGKTVC KCGAPNCSGF LG 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.597 174.600 -0.004 0.000 1.055 0 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 0 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 1 K N 1.409 121.807 120.400 -0.003 0.000 2.067 1 K HA 0.132 3.909 4.320 -0.905 0.000 0.203 1 K C 1.706 178.304 176.600 -0.004 0.000 1.048 1 K CA 0.899 57.184 56.287 -0.003 0.000 0.954 1 K CB -0.299 32.200 32.500 -0.002 0.000 0.737 1 K HN 0.698 nan 8.250 nan 0.000 0.444 2 E N 0.854 121.052 120.200 -0.004 0.000 2.106 2 E HA -0.167 3.640 4.350 -0.905 0.000 0.192 2 E C 2.119 178.714 176.600 -0.009 0.000 0.984 2 E CA 0.718 57.114 56.400 -0.005 0.000 0.806 2 E CB 0.056 29.754 29.700 -0.004 0.000 0.750 2 E HN 0.295 nan 8.360 nan 0.000 0.458 3 L N 0.336 121.553 121.223 -0.009 0.000 2.012 3 L HA -0.204 3.594 4.340 -0.905 0.000 0.210 3 L C 2.929 179.792 176.870 -0.012 0.000 1.073 3 L CA 1.279 56.111 54.840 -0.012 0.000 0.748 3 L CB -0.364 41.688 42.059 -0.011 0.000 0.891 3 L HN 0.131 nan 8.230 nan 0.000 0.431 4 R N -0.361 120.133 120.500 -0.009 0.000 2.096 4 R HA -0.270 3.527 4.340 -0.905 0.000 0.240 4 R C 2.362 178.656 176.300 -0.009 0.000 1.139 4 R CA 1.921 58.016 56.100 -0.008 0.000 0.952 4 R CB -0.130 30.166 30.300 -0.006 0.000 0.854 4 R HN 0.217 nan 8.270 nan 0.000 0.436 5 Q N 0.552 120.347 119.800 -0.008 0.000 2.084 5 Q HA -0.102 3.695 4.340 -0.905 0.000 0.202 5 Q C 1.990 177.982 176.000 -0.014 0.000 0.978 5 Q CA 1.611 57.409 55.803 -0.008 0.000 0.844 5 Q CB -0.223 28.512 28.738 -0.005 0.000 0.898 5 Q HN 0.428 nan 8.270 nan 0.000 0.426 6 L N -0.058 121.154 121.223 -0.019 0.000 2.046 6 L HA -0.245 3.552 4.340 -0.905 0.000 0.208 6 L C 2.540 179.388 176.870 -0.036 0.000 1.077 6 L CA 1.556 56.377 54.840 -0.030 0.000 0.747 6 L CB -0.504 41.536 42.059 -0.032 0.000 0.896 6 L HN 0.340 nan 8.230 nan 0.000 0.432 7 Q N -0.408 119.375 119.800 -0.028 0.000 2.096 7 Q HA -0.227 3.571 4.340 -0.905 0.000 0.204 7 Q C 2.199 178.184 176.000 -0.025 0.000 0.982 7 Q CA 1.393 57.180 55.803 -0.027 0.000 0.850 7 Q CB -0.094 28.633 28.738 -0.018 0.000 0.901 7 Q HN 0.424 nan 8.270 nan 0.000 0.422 8 E N 0.919 121.108 120.200 -0.018 0.000 2.047 8 E HA -0.161 3.646 4.350 -0.905 0.000 0.191 8 E C 1.712 178.303 176.600 -0.015 0.000 0.987 8 E CA 1.023 57.416 56.400 -0.012 0.000 0.799 8 E CB -0.274 29.423 29.700 -0.005 0.000 0.752 8 E HN 0.348 nan 8.360 nan 0.000 0.449 9 D N 0.473 120.861 120.400 -0.020 0.000 2.116 9 D HA -0.190 3.907 4.640 -0.905 0.000 0.193 9 D C 1.992 178.262 176.300 -0.050 0.000 0.998 9 D CA 0.989 54.975 54.000 -0.023 0.000 0.836 9 D CB -0.334 40.450 40.800 -0.027 0.000 0.951 9 D HN 0.111 nan 8.370 nan 0.000 0.449 10 R N 0.873 121.326 120.500 -0.078 0.000 2.105 10 R HA -0.123 3.674 4.340 -0.905 0.000 0.239 10 R C 1.979 178.228 176.300 -0.085 0.000 1.135 10 R CA 1.243 57.268 56.100 -0.126 0.000 0.967 10 R CB 0.115 30.343 30.300 -0.119 0.000 0.861 10 R HN 0.129 nan 8.270 nan 0.000 0.442 11 K N -0.248 120.128 120.400 -0.041 0.000 2.057 11 K HA -0.068 3.709 4.320 -0.905 0.000 0.206 11 K C 1.692 178.296 176.600 0.007 0.000 1.050 11 K CA 1.458 57.737 56.287 -0.014 0.000 0.935 11 K CB -0.039 32.457 32.500 -0.006 0.000 0.715 11 K HN 0.233 nan 8.250 nan 0.000 0.439 12 N N 0.898 119.604 118.700 0.011 0.000 2.395 12 N HA -0.090 4.107 4.740 -0.905 0.000 0.175 12 N C 0.047 175.598 175.510 0.069 0.000 1.029 12 N CA 0.628 53.700 53.050 0.036 0.000 0.897 12 N CB -0.057 38.448 38.487 0.031 0.000 0.991 12 N HN 0.099 nan 8.380 nan 0.000 0.441 13 D N 1.543 121.986 120.400 0.072 0.000 2.383 13 D HA 0.019 4.116 4.640 -0.905 0.000 0.245 13 D C 0.985 177.462 176.300 0.295 0.000 1.263 13 D CA 0.126 54.230 54.000 0.173 0.000 0.936 13 D CB 0.536 41.417 40.800 0.135 0.000 1.053 13 D HN 0.024 nan 8.370 nan 0.000 0.507 14 K N 3.102 123.666 120.400 0.274 0.000 2.167 14 K HA -0.044 3.733 4.320 -0.905 0.000 0.203 14 K C 0.226 177.037 176.600 0.351 0.000 1.052 14 K CA 0.732 57.181 56.287 0.271 0.000 0.956 14 K CB 0.239 32.827 32.500 0.145 0.000 0.735 14 K HN 0.444 nan 8.250 nan 0.000 0.451 15 K N 0.317 120.879 120.400 0.269 0.000 2.532 15 K HA 0.403 4.180 4.320 -0.905 0.000 0.265 15 K C -3.023 173.415 176.600 -0.269 0.000 0.948 15 K CA -1.949 54.258 56.287 -0.133 0.000 0.842 15 K CB 2.004 34.440 32.500 -0.107 0.000 1.392 15 K HN -0.245 nan 8.250 nan 0.000 0.436 16 P HA 0.232 nan 4.420 nan 0.000 0.274 16 P C -2.434 174.795 177.300 -0.119 0.000 1.246 16 P CA -1.194 61.547 63.100 -0.598 0.000 0.795 16 P CB -0.612 30.638 31.700 -0.750 0.000 1.006 17 P HA 0.126 nan 4.420 nan 0.000 0.267 17 P C -2.040 175.298 177.300 0.064 0.000 1.200 17 P CA -0.547 62.579 63.100 0.044 0.000 0.772 17 P CB -1.222 30.516 31.700 0.063 0.000 0.855 18 P HA 0.114 nan 4.420 nan 0.000 0.272 18 P C -1.194 176.150 177.300 0.073 0.000 1.223 18 P CA 0.188 63.297 63.100 0.015 0.000 0.784 18 P CB 0.265 31.939 31.700 -0.045 0.000 0.923 19 Y N -1.874 118.364 120.300 -0.104 0.000 2.625 19 Y HA 0.579 4.692 4.550 -0.727 0.000 0.338 19 Y C -0.698 175.136 175.900 -0.110 0.000 1.123 19 Y CA -1.627 56.384 58.100 -0.148 0.000 1.046 19 Y CB 1.413 39.726 38.460 -0.245 0.000 1.299 19 Y HN 0.215 nan 8.280 nan 0.000 0.464 20 K N 1.798 122.097 120.400 -0.168 0.000 2.276 20 K HA 0.218 3.995 4.320 -0.905 0.000 0.285 20 K C -1.404 175.095 176.600 -0.168 0.000 1.062 20 K CA -0.461 55.698 56.287 -0.214 0.000 0.918 20 K CB 0.269 32.703 32.500 -0.108 0.000 1.055 20 K HN 0.920 nan 8.250 nan 0.000 0.477 21 H N 5.078 123.935 119.070 -0.356 0.000 2.800 21 H HA 0.253 4.284 4.556 -0.876 0.000 0.291 21 H C -0.183 175.085 175.328 -0.100 0.000 1.076 21 H CA -0.265 55.679 56.048 -0.174 0.000 1.452 21 H CB 0.267 29.869 29.762 -0.267 0.000 1.461 21 H HN 0.549 nan 8.280 nan 0.000 0.488 22 I N 1.032 121.533 120.570 -0.115 0.000 3.002 22 I HA 0.435 4.062 4.170 -0.905 0.000 0.310 22 I C 0.028 176.126 176.117 -0.032 0.000 1.087 22 I CA -1.090 60.184 61.300 -0.044 0.000 1.017 22 I CB 2.698 40.660 38.000 -0.063 0.000 1.226 22 I HN 0.443 nan 8.210 nan 0.000 0.443 23 K N 1.540 121.954 120.400 0.024 0.000 2.313 23 K HA 0.262 4.039 4.320 -0.905 0.000 0.197 23 K C 0.091 176.732 176.600 0.070 0.000 1.061 23 K CA 0.646 56.976 56.287 0.072 0.000 0.980 23 K CB 0.958 33.507 32.500 0.082 0.000 0.888 23 K HN 0.632 nan 8.250 nan 0.000 0.502 24 V N -0.694 119.243 119.914 0.038 0.000 3.078 24 V HA 0.433 4.010 4.120 -0.905 0.000 0.311 24 V C -0.907 175.197 176.094 0.017 0.000 1.138 24 V CA -1.529 60.799 62.300 0.047 0.000 1.007 24 V CB 1.664 33.517 31.823 0.050 0.000 1.045 24 V HN -0.015 nan 8.190 nan 0.000 0.432 25 N N 2.279 120.995 118.700 0.027 0.000 2.395 25 N HA 0.219 4.416 4.740 -0.905 0.000 0.246 25 N C -0.297 175.212 175.510 -0.002 0.000 1.246 25 N CA 0.323 53.380 53.050 0.012 0.000 0.879 25 N CB 0.208 38.714 38.487 0.031 0.000 1.098 25 N HN 0.641 nan 8.380 nan 0.000 0.444 26 R N 2.358 122.850 120.500 -0.013 0.000 2.358 26 R HA 0.305 4.102 4.340 -0.905 0.000 0.309 26 R C -2.406 173.881 176.300 -0.021 0.000 1.026 26 R CA -1.509 54.579 56.100 -0.020 0.000 0.909 26 R CB 1.773 32.057 30.300 -0.026 0.000 1.153 26 R HN 0.392 nan 8.270 nan 0.000 0.515 27 P HA 0.101 nan 4.420 nan 0.000 0.271 27 P C -0.324 176.959 177.300 -0.029 0.000 1.216 27 P CA -0.030 63.051 63.100 -0.032 0.000 0.771 27 P CB 0.877 32.544 31.700 -0.055 0.000 0.864 28 I N 1.797 122.354 120.570 -0.023 0.000 2.441 28 I HA 0.446 4.074 4.170 -0.905 0.000 0.295 28 I C 1.441 177.547 176.117 -0.018 0.000 0.994 28 I CA 0.073 61.361 61.300 -0.020 0.000 1.144 28 I CB 0.442 38.434 38.000 -0.014 0.000 1.314 28 I HN 0.732 nan 8.210 nan 0.000 0.445 29 G N 7.038 115.828 108.800 -0.018 0.000 2.556 29 G HA2 -0.326 3.091 3.960 -0.905 0.000 0.283 29 G HA3 -0.326 3.091 3.960 -0.905 0.000 0.283 29 G C 0.767 175.656 174.900 -0.019 0.000 1.177 29 G CA 0.183 45.274 45.100 -0.014 0.000 0.978 29 G HN 0.621 nan 8.290 nan 0.000 0.554 30 R N -0.205 120.286 120.500 -0.014 0.000 2.317 30 R HA 0.367 4.164 4.340 -0.905 0.000 0.208 30 R C 0.831 177.114 176.300 -0.029 0.000 0.914 30 R CA 0.165 56.255 56.100 -0.017 0.000 1.060 30 R CB 0.209 30.506 30.300 -0.003 0.000 1.015 30 R HN 0.311 nan 8.270 nan 0.000 0.498 31 V N 2.438 122.334 119.914 -0.031 0.000 2.599 31 V HA -0.086 3.491 4.120 -0.905 0.000 0.300 31 V C 0.428 176.453 176.094 -0.114 0.000 1.034 31 V CA 0.706 62.977 62.300 -0.048 0.000 1.115 31 V CB 0.818 32.624 31.823 -0.028 0.000 0.934 31 V HN 0.284 nan 8.190 nan 0.000 0.485 32 Q N 4.121 123.794 119.800 -0.212 0.000 2.306 32 Q HA 0.647 4.444 4.340 -0.905 0.000 0.265 32 Q C -0.911 174.753 176.000 -0.560 0.000 1.022 32 Q CA -0.705 54.849 55.803 -0.414 0.000 0.853 32 Q CB 2.748 31.122 28.738 -0.607 0.000 1.327 32 Q HN 0.606 nan 8.270 nan 0.000 0.449 33 I N 2.044 122.338 120.570 -0.459 0.000 2.377 33 I HA 0.348 3.975 4.170 -0.905 0.000 0.293 33 I C -0.794 175.073 176.117 -0.417 0.000 0.987 33 I CA -0.572 60.519 61.300 -0.348 0.000 1.185 33 I CB 0.718 38.642 38.000 -0.127 0.000 1.341 33 I HN 0.434 nan 8.210 nan 0.000 0.455 34 F N 3.127 123.085 119.950 0.014 0.000 2.399 34 F HA 0.537 4.520 4.527 -0.906 0.000 0.328 34 F C 0.819 176.630 175.800 0.018 0.000 1.084 34 F CA -0.460 57.548 58.000 0.014 0.000 1.053 34 F CB 1.808 40.815 39.000 0.012 0.000 1.209 34 F HN 0.381 nan 8.300 nan 0.000 0.502 35 T N -0.775 113.909 114.554 0.217 0.000 2.916 35 T HA 0.921 4.728 4.350 -0.905 0.000 0.292 35 T C -0.937 173.833 174.700 0.115 0.000 1.064 35 T CA -0.928 61.251 62.100 0.131 0.000 1.011 35 T CB 1.831 70.749 68.868 0.083 0.000 1.152 35 T HN 0.874 nan 8.240 nan 0.000 0.510 36 A N 0.751 123.620 122.820 0.081 0.000 2.469 36 A HA 0.727 4.504 4.320 -0.905 0.000 0.299 36 A C -0.588 177.013 177.584 0.029 0.000 1.098 36 A CA -0.835 51.235 52.037 0.055 0.000 0.737 36 A CB 1.324 20.357 19.000 0.055 0.000 1.312 36 A HN 1.009 nan 8.150 nan 0.000 0.414 37 D N 0.130 120.538 120.400 0.013 0.000 2.400 37 D HA 0.177 4.274 4.640 -0.905 0.000 0.238 37 D C 1.162 177.443 176.300 -0.032 0.000 1.157 37 D CA 0.007 54.001 54.000 -0.009 0.000 0.889 37 D CB 0.413 41.208 40.800 -0.009 0.000 1.199 37 D HN 0.386 nan 8.370 nan 0.000 0.436 38 L N 1.771 122.952 121.223 -0.070 0.000 2.187 38 L HA -0.177 3.620 4.340 -0.905 0.000 0.213 38 L C 2.323 179.147 176.870 -0.076 0.000 1.100 38 L CA 1.170 55.938 54.840 -0.121 0.000 0.765 38 L CB -0.588 41.365 42.059 -0.178 0.000 0.904 38 L HN 0.512 nan 8.230 nan 0.000 0.437 39 S N -1.188 114.483 115.700 -0.049 0.000 2.469 39 S HA -0.135 3.792 4.470 -0.905 0.000 0.238 39 S C 1.518 176.099 174.600 -0.032 0.000 0.998 39 S CA 0.792 58.970 58.200 -0.037 0.000 0.957 39 S CB -0.201 62.983 63.200 -0.028 0.000 0.764 39 S HN 0.405 nan 8.310 nan 0.000 0.514 40 E N 0.661 120.847 120.200 -0.022 0.000 2.479 40 E HA 0.251 4.059 4.350 -0.905 0.000 0.193 40 E C 0.035 176.632 176.600 -0.005 0.000 1.049 40 E CA -0.059 56.335 56.400 -0.010 0.000 0.870 40 E CB 0.046 29.753 29.700 0.013 0.000 0.944 40 E HN 0.511 nan 8.360 nan 0.000 0.492 41 I N 4.169 124.733 120.570 -0.010 0.000 2.352 41 I HA 0.149 3.776 4.170 -0.905 0.000 0.290 41 I C -1.976 174.113 176.117 -0.046 0.000 1.036 41 I CA -2.574 58.732 61.300 0.009 0.000 1.336 41 I CB 0.157 38.180 38.000 0.039 0.000 1.407 41 I HN -0.221 nan 8.210 nan 0.000 0.497 42 P HA 0.274 nan 4.420 nan 0.000 0.275 42 P C -0.565 176.688 177.300 -0.077 0.000 1.228 42 P CA -0.475 62.528 63.100 -0.161 0.000 0.786 42 P CB 0.810 32.302 31.700 -0.346 0.000 0.927 43 R N 1.070 121.533 120.500 -0.061 0.000 2.265 43 R HA 0.346 4.143 4.340 -0.905 0.000 0.319 43 R C 0.602 176.882 176.300 -0.033 0.000 1.006 43 R CA -0.571 55.513 56.100 -0.026 0.000 0.880 43 R CB 0.423 30.712 30.300 -0.019 0.000 1.077 43 R HN 0.666 nan 8.270 nan 0.000 0.454 44 C N 1.631 120.924 119.300 -0.012 0.000 2.574 44 C HA 0.238 4.155 4.460 -0.905 0.000 0.335 44 C C 1.590 176.577 174.990 -0.004 0.000 1.493 44 C CA -0.854 58.158 59.018 -0.010 0.000 2.217 44 C CB 0.463 28.212 27.740 0.015 0.000 2.056 44 C HN 0.914 nan 8.230 nan 0.000 0.607 45 N N -0.351 118.348 118.700 -0.002 0.000 2.398 45 N HA 0.040 4.237 4.740 -0.905 0.000 0.188 45 N C 0.133 175.648 175.510 0.009 0.000 1.122 45 N CA 0.026 53.076 53.050 0.000 0.000 0.866 45 N CB -0.888 37.597 38.487 -0.002 0.000 0.970 45 N HN 0.702 nan 8.380 nan 0.000 0.462 46 C N 1.585 120.895 119.300 0.016 0.000 2.604 46 C HA 0.405 4.322 4.460 -0.905 0.000 0.396 46 C C 0.604 175.604 174.990 0.018 0.000 1.282 46 C CA -0.520 58.510 59.018 0.021 0.000 2.292 46 C CB 0.510 28.268 27.740 0.030 0.000 2.633 46 C HN 0.234 nan 8.230 nan 0.000 0.620 47 K N 0.936 121.346 120.400 0.018 0.000 2.328 47 K HA 0.502 4.279 4.320 -0.905 0.000 0.246 47 K C 0.596 177.206 176.600 0.017 0.000 0.955 47 K CA -0.525 55.771 56.287 0.015 0.000 0.817 47 K CB 1.383 33.890 32.500 0.012 0.000 1.208 47 K HN 0.647 nan 8.250 nan 0.000 0.432 48 A N 0.812 123.641 122.820 0.016 0.000 2.019 48 A HA -0.141 3.636 4.320 -0.905 0.000 0.219 48 A C 1.614 179.207 177.584 0.015 0.000 1.164 48 A CA 2.305 54.352 52.037 0.016 0.000 0.644 48 A CB -0.784 18.225 19.000 0.015 0.000 0.805 48 A HN 0.795 nan 8.150 nan 0.000 0.449 49 T N -2.230 112.332 114.554 0.013 0.000 3.118 49 T HA 0.032 3.839 4.350 -0.905 0.000 0.260 49 T C 0.184 174.892 174.700 0.014 0.000 1.139 49 T CA 0.265 62.373 62.100 0.012 0.000 1.085 49 T CB -0.391 68.483 68.868 0.011 0.000 0.934 49 T HN 0.286 nan 8.240 nan 0.000 0.518 50 D N 1.797 122.207 120.400 0.016 0.000 2.368 50 D HA 0.103 4.200 4.640 -0.905 0.000 0.240 50 D C 1.220 177.531 176.300 0.019 0.000 1.169 50 D CA -0.240 53.770 54.000 0.017 0.000 0.906 50 D CB 0.788 41.600 40.800 0.020 0.000 1.187 50 D HN 0.369 nan 8.370 nan 0.000 0.435 51 E N 0.397 120.609 120.200 0.019 0.000 2.058 51 E HA -0.170 3.637 4.350 -0.905 0.000 0.194 51 E C -0.146 176.467 176.600 0.022 0.000 0.997 51 E CA 0.970 57.382 56.400 0.019 0.000 0.801 51 E CB 0.254 29.966 29.700 0.020 0.000 0.746 51 E HN 0.286 nan 8.360 nan 0.000 0.450 52 N N 0.956 119.672 118.700 0.027 0.000 2.725 52 N HA 0.218 4.415 4.740 -0.905 0.000 0.248 52 N C -2.802 172.730 175.510 0.036 0.000 1.402 52 N CA -1.075 51.994 53.050 0.031 0.000 0.766 52 N CB 1.798 40.306 38.487 0.035 0.000 1.223 52 N HN 0.020 nan 8.380 nan 0.000 0.515 53 P HA 0.050 nan 4.420 nan 0.000 0.263 53 P C 0.258 177.587 177.300 0.048 0.000 1.195 53 P CA 0.090 63.212 63.100 0.037 0.000 0.762 53 P CB 0.349 32.068 31.700 0.031 0.000 0.799 54 C N 2.033 121.367 119.300 0.056 0.000 4.326 54 C HA -0.116 3.801 4.460 -0.905 0.000 0.284 54 C C 1.387 176.432 174.990 0.091 0.000 1.419 54 C CA 0.543 59.607 59.018 0.078 0.000 1.920 54 C CB -2.548 25.242 27.740 0.084 0.000 1.306 54 C HN 0.814 nan 8.230 nan 0.000 0.786 55 G N 0.093 108.938 108.800 0.075 0.000 2.616 55 G HA2 0.532 3.949 3.960 -0.905 0.000 0.268 55 G HA3 0.532 3.949 3.960 -0.905 0.000 0.268 55 G C 0.918 175.876 174.900 0.097 0.000 1.213 55 G CA -0.199 44.950 45.100 0.081 0.000 0.926 55 G HN 0.988 nan 8.290 nan 0.000 0.523 56 I N -2.776 117.857 120.570 0.106 0.000 2.756 56 I HA 0.002 3.629 4.170 -0.905 0.000 0.262 56 I C 0.433 176.606 176.117 0.092 0.000 1.225 56 I CA 1.244 62.616 61.300 0.121 0.000 1.472 56 I CB 0.013 38.097 38.000 0.140 0.000 1.094 56 I HN 0.111 nan 8.210 nan 0.000 0.454 57 D N 1.500 121.943 120.400 0.073 0.000 2.395 57 D HA 0.122 4.219 4.640 -0.905 0.000 0.213 57 D C 1.105 177.435 176.300 0.049 0.000 1.110 57 D CA 0.304 54.338 54.000 0.057 0.000 0.835 57 D CB 0.474 41.304 40.800 0.049 0.000 0.965 57 D HN 0.510 nan 8.370 nan 0.000 0.505 58 S N -0.069 115.663 115.700 0.054 0.000 2.681 58 S HA 0.215 4.142 4.470 -0.905 0.000 0.270 58 S C 0.925 175.549 174.600 0.040 0.000 1.209 58 S CA -0.548 57.679 58.200 0.045 0.000 0.988 58 S CB 1.490 64.720 63.200 0.049 0.000 1.006 58 S HN -0.066 nan 8.310 nan 0.000 0.558 59 E N -0.679 119.540 120.200 0.032 0.000 2.476 59 E HA 0.096 3.903 4.350 -0.905 0.000 0.191 59 E C 0.072 176.686 176.600 0.024 0.000 1.064 59 E CA -0.276 56.138 56.400 0.024 0.000 0.866 59 E CB -0.135 29.576 29.700 0.017 0.000 0.952 59 E HN 0.575 nan 8.360 nan 0.000 0.492 60 C N 1.241 120.562 119.300 0.035 0.000 2.592 60 C HA -0.031 3.886 4.460 -0.905 0.000 0.408 60 C C 1.942 176.947 174.990 0.025 0.000 1.436 60 C CA -0.415 58.626 59.018 0.038 0.000 1.595 60 C CB -0.844 26.935 27.740 0.065 0.000 2.487 60 C HN 0.432 nan 8.230 nan 0.000 0.610 61 I N 5.428 126.003 120.570 0.008 0.000 2.439 61 I HA -0.084 3.543 4.170 -0.905 0.000 0.251 61 I C 2.033 178.143 176.117 -0.011 0.000 1.139 61 I CA 1.601 62.894 61.300 -0.011 0.000 1.438 61 I CB -0.652 37.330 38.000 -0.028 0.000 1.085 61 I HN 0.815 nan 8.210 nan 0.000 0.427 62 N N 0.069 118.776 118.700 0.012 0.000 2.080 62 N HA -0.232 3.965 4.740 -0.905 0.000 0.189 62 N C 2.053 177.584 175.510 0.037 0.000 1.036 62 N CA 1.128 54.209 53.050 0.051 0.000 0.846 62 N CB -0.200 38.346 38.487 0.098 0.000 1.015 62 N HN 0.288 nan 8.380 nan 0.000 0.423 63 R N 1.215 121.759 120.500 0.073 0.000 2.083 63 R HA -0.118 3.679 4.340 -0.905 0.000 0.237 63 R C 2.225 178.462 176.300 -0.105 0.000 1.137 63 R CA 1.367 57.515 56.100 0.079 0.000 0.951 63 R CB -0.144 30.272 30.300 0.193 0.000 0.851 63 R HN 0.212 nan 8.270 nan 0.000 0.434 64 M N 0.371 119.937 119.600 -0.056 0.000 2.082 64 M HA -0.209 3.728 4.480 -0.905 0.000 0.258 64 M C 1.879 178.083 176.300 -0.160 0.000 1.069 64 M CA 1.693 56.943 55.300 -0.083 0.000 1.102 64 M CB -0.134 32.443 32.600 -0.039 0.000 1.336 64 M HN 0.222 nan 8.290 nan 0.000 0.404 65 L N 0.079 121.223 121.223 -0.132 0.000 2.612 65 L HA 0.113 3.910 4.340 -0.905 0.000 0.230 65 L C 0.311 176.998 176.870 -0.304 0.000 1.140 65 L CA -0.245 54.536 54.840 -0.098 0.000 0.896 65 L CB -0.200 41.917 42.059 0.097 0.000 1.065 65 L HN 0.397 nan 8.230 nan 0.000 0.447 66 L N -1.125 119.671 121.223 -0.712 0.000 3.608 66 L HA -0.275 3.522 4.340 -0.905 0.000 0.422 66 L C -0.934 175.292 176.870 -1.075 0.000 1.260 66 L CA 0.311 54.175 54.840 -1.626 0.000 0.889 66 L CB -2.590 38.614 42.059 -1.424 0.000 1.821 66 L HN 0.174 nan 8.230 nan 0.000 0.884 67 Y N -0.106 119.894 120.300 -0.500 0.000 2.335 67 Y HA 0.450 4.459 4.550 -0.902 0.000 0.338 67 Y C 0.806 176.849 175.900 0.238 0.000 0.977 67 Y CA -0.545 57.523 58.100 -0.055 0.000 1.114 67 Y CB 1.596 40.031 38.460 -0.042 0.000 1.182 67 Y HN 0.137 nan 8.280 nan 0.000 0.463 68 E N 2.387 122.911 120.200 0.541 0.000 2.338 68 E HA 0.253 4.060 4.350 -0.905 0.000 0.272 68 E C -0.811 175.974 176.600 0.308 0.000 1.029 68 E CA -0.488 56.194 56.400 0.469 0.000 0.872 68 E CB 0.566 30.472 29.700 0.344 0.000 1.015 68 E HN 0.674 nan 8.360 nan 0.000 0.417 69 C N 3.481 122.924 119.300 0.239 0.000 2.657 69 C HA 0.146 4.063 4.460 -0.905 0.000 0.404 69 C C 0.342 175.428 174.990 0.159 0.000 1.291 69 C CA -0.216 58.907 59.018 0.175 0.000 2.218 69 C CB -0.419 27.398 27.740 0.128 0.000 2.687 69 C HN 0.782 nan 8.230 nan 0.000 0.634 70 H N 3.353 122.471 119.070 0.079 0.000 2.489 70 H HA 0.270 4.283 4.556 -0.905 0.000 0.322 70 H C -1.425 173.930 175.328 0.046 0.000 1.091 70 H CA -1.288 54.797 56.048 0.061 0.000 1.291 70 H CB 1.379 31.173 29.762 0.054 0.000 1.436 70 H HN 0.379 nan 8.280 nan 0.000 0.480 71 P HA -0.152 nan 4.420 nan 0.000 0.222 71 P C 1.028 178.384 177.300 0.093 0.000 1.147 71 P CA 1.360 64.435 63.100 -0.042 0.000 0.790 71 P CB 0.149 31.777 31.700 -0.121 0.000 0.780 72 T N -4.300 110.432 114.554 0.297 0.000 3.081 72 T HA 0.103 3.910 4.350 -0.905 0.000 0.255 72 T C 1.561 176.352 174.700 0.151 0.000 1.113 72 T CA 0.324 62.557 62.100 0.222 0.000 1.082 72 T CB -0.623 68.381 68.868 0.227 0.000 0.939 72 T HN -0.093 nan 8.240 nan 0.000 0.506 73 V N 0.132 120.152 119.914 0.175 0.000 3.151 73 V HA 0.273 3.850 4.120 -0.905 0.000 0.241 73 V C 1.784 177.921 176.094 0.072 0.000 1.173 73 V CA -0.513 61.842 62.300 0.092 0.000 1.154 73 V CB 0.042 31.910 31.823 0.075 0.000 0.898 73 V HN 0.662 nan 8.190 nan 0.000 0.473 74 C N 3.538 122.890 119.300 0.087 0.000 2.596 74 C HA 0.105 4.022 4.460 -0.905 0.000 0.414 74 C C -0.182 174.834 174.990 0.043 0.000 1.396 74 C CA -0.551 58.505 59.018 0.062 0.000 1.698 74 C CB 0.497 28.275 27.740 0.064 0.000 2.572 74 C HN 0.354 nan 8.230 nan 0.000 0.604 75 P HA -0.042 nan 4.420 nan 0.000 0.221 75 P C 1.033 178.348 177.300 0.024 0.000 1.145 75 P CA 1.700 64.814 63.100 0.024 0.000 0.795 75 P CB 0.053 31.764 31.700 0.017 0.000 0.775 76 A N -1.161 121.676 122.820 0.028 0.000 2.238 76 A HA 0.416 4.193 4.320 -0.905 0.000 0.208 76 A C 1.514 179.113 177.584 0.025 0.000 1.177 76 A CA 0.793 52.846 52.037 0.026 0.000 0.804 76 A CB -1.282 17.736 19.000 0.030 0.000 0.823 76 A HN 0.278 nan 8.150 nan 0.000 0.482 77 G N -0.506 108.311 108.800 0.028 0.000 2.614 77 G HA2 -0.207 3.210 3.960 -0.905 0.000 0.303 77 G HA3 -0.207 3.210 3.960 -0.905 0.000 0.303 77 G C 1.287 176.200 174.900 0.021 0.000 1.270 77 G CA 0.297 45.413 45.100 0.026 0.000 0.988 77 G HN 1.305 nan 8.290 nan 0.000 0.551 78 G N -0.334 108.475 108.800 0.015 0.000 2.625 78 G HA2 0.047 3.464 3.960 -0.905 0.000 0.214 78 G HA3 0.047 3.464 3.960 -0.905 0.000 0.214 78 G C 1.556 176.462 174.900 0.010 0.000 1.132 78 G CA 1.264 46.369 45.100 0.009 0.000 0.782 78 G HN 0.672 nan 8.290 nan 0.000 0.538 79 R N -0.569 119.939 120.500 0.014 0.000 2.297 79 R HA 0.065 3.862 4.340 -0.905 0.000 0.197 79 R C 0.913 177.226 176.300 0.021 0.000 0.943 79 R CA -0.219 55.891 56.100 0.016 0.000 1.038 79 R CB -0.550 29.760 30.300 0.017 0.000 0.957 79 R HN 0.331 nan 8.270 nan 0.000 0.484 80 C N 2.379 121.693 119.300 0.024 0.000 2.590 80 C HA -0.000 3.917 4.460 -0.905 0.000 0.411 80 C C 1.221 176.228 174.990 0.029 0.000 1.420 80 C CA 0.169 59.207 59.018 0.032 0.000 1.643 80 C CB -0.154 27.608 27.740 0.036 0.000 2.528 80 C HN 0.491 nan 8.230 nan 0.000 0.606 81 Q N 3.007 122.831 119.800 0.040 0.000 2.189 81 Q HA 0.131 3.928 4.340 -0.905 0.000 0.221 81 Q C 0.067 176.096 176.000 0.049 0.000 0.848 81 Q CA 0.047 55.872 55.803 0.037 0.000 1.007 81 Q CB 0.024 28.788 28.738 0.043 0.000 1.116 81 Q HN 0.747 nan 8.270 nan 0.000 0.481 82 N N 1.026 119.765 118.700 0.065 0.000 2.660 82 N HA 0.091 4.288 4.740 -0.905 0.000 0.316 82 N C -0.753 174.805 175.510 0.081 0.000 1.774 82 N CA 0.066 53.181 53.050 0.108 0.000 0.946 82 N CB 0.422 39.020 38.487 0.186 0.000 1.322 82 N HN 0.038 nan 8.380 nan 0.000 0.492 83 Q N -0.197 119.600 119.800 -0.006 0.000 2.215 83 Q HA 0.149 3.946 4.340 -0.905 0.000 0.337 83 Q C 1.144 177.062 176.000 -0.136 0.000 0.887 83 Q CA -0.285 55.500 55.803 -0.030 0.000 1.134 83 Q CB 0.001 28.720 28.738 -0.032 0.000 1.303 83 Q HN 0.678 nan 8.270 nan 0.000 0.421 84 C N -1.554 117.562 119.300 -0.307 0.000 2.440 84 C HA -0.007 3.910 4.460 -0.905 0.000 0.278 84 C C 1.941 176.470 174.990 -0.769 0.000 1.295 84 C CA 0.410 59.029 59.018 -0.665 0.000 1.738 84 C CB -1.033 25.987 27.740 -1.200 0.000 1.987 84 C HN 0.453 nan 8.230 nan 0.000 0.492 85 F N 2.943 122.506 119.950 -0.646 0.000 2.113 85 F HA -0.096 3.884 4.527 -0.912 0.000 0.297 85 F C 3.073 178.811 175.800 -0.103 0.000 1.103 85 F CA 2.173 59.998 58.000 -0.292 0.000 1.248 85 F CB -0.563 38.333 39.000 -0.173 0.000 0.999 85 F HN 0.385 nan 8.300 nan 0.000 0.475 86 S N 0.128 115.878 115.700 0.082 0.000 2.383 86 S HA -0.170 3.757 4.470 -0.905 0.000 0.227 86 S C 1.813 176.400 174.600 -0.021 0.000 1.026 86 S CA 1.049 59.270 58.200 0.036 0.000 0.981 86 S CB -0.462 62.740 63.200 0.004 0.000 0.818 86 S HN 0.384 nan 8.310 nan 0.000 0.472 87 K N 0.541 120.896 120.400 -0.075 0.000 2.365 87 K HA 0.203 3.980 4.320 -0.905 0.000 0.197 87 K C 0.275 176.778 176.600 -0.163 0.000 1.042 87 K CA 0.203 56.428 56.287 -0.102 0.000 0.987 87 K CB -0.069 32.369 32.500 -0.103 0.000 0.779 87 K HN 0.294 nan 8.250 nan 0.000 0.484 88 R N 1.239 121.612 120.500 -0.213 0.000 3.516 88 R HA -0.139 3.658 4.340 -0.905 0.000 0.271 88 R C -0.897 174.912 176.300 -0.817 0.000 1.098 88 R CA 0.395 56.163 56.100 -0.552 0.000 0.732 88 R CB -1.520 28.563 30.300 -0.362 0.000 1.152 88 R HN 0.222 nan 8.270 nan 0.000 0.455 89 Q N 0.930 120.472 119.800 -0.430 0.000 2.361 89 Q HA 0.222 4.019 4.340 -0.905 0.000 0.250 89 Q C -0.597 175.305 176.000 -0.163 0.000 1.023 89 Q CA 0.369 56.008 55.803 -0.272 0.000 0.915 89 Q CB 0.412 29.085 28.738 -0.108 0.000 1.238 89 Q HN 0.124 nan 8.270 nan 0.000 0.451 90 Y N 1.618 121.925 120.300 0.011 0.000 2.446 90 Y HA 0.454 4.472 4.550 -0.888 0.000 0.338 90 Y C -1.689 174.177 175.900 -0.058 0.000 1.055 90 Y CA -3.162 54.896 58.100 -0.071 0.000 1.101 90 Y CB 0.118 38.527 38.460 -0.086 0.000 1.221 90 Y HN 0.420 nan 8.280 nan 0.000 0.460 91 P HA 0.029 nan 4.420 nan 0.000 0.269 91 P C -0.372 176.935 177.300 0.012 0.000 1.209 91 P CA -0.406 62.707 63.100 0.022 0.000 0.776 91 P CB 0.622 32.312 31.700 -0.016 0.000 0.876 92 E N 1.325 121.519 120.200 -0.010 0.000 2.384 92 E HA 0.255 4.062 4.350 -0.905 0.000 0.266 92 E C -0.466 176.075 176.600 -0.097 0.000 1.012 92 E CA -0.408 55.965 56.400 -0.045 0.000 0.901 92 E CB 0.376 30.053 29.700 -0.038 0.000 0.967 92 E HN 0.297 nan 8.360 nan 0.000 0.435 93 V N 0.911 120.709 119.914 -0.194 0.000 3.160 93 V HA 0.690 4.267 4.120 -0.905 0.000 0.310 93 V C -1.101 174.791 176.094 -0.337 0.000 1.181 93 V CA -0.928 61.229 62.300 -0.239 0.000 1.047 93 V CB 1.846 33.519 31.823 -0.250 0.000 1.068 93 V HN 0.835 nan 8.190 nan 0.000 0.441 94 E N 2.139 122.209 120.200 -0.218 0.000 2.356 94 E HA 0.640 4.447 4.350 -0.905 0.000 0.275 94 E C -0.813 175.767 176.600 -0.034 0.000 0.904 94 E CA -1.058 55.242 56.400 -0.166 0.000 0.757 94 E CB 2.744 32.402 29.700 -0.070 0.000 1.232 94 E HN 1.022 nan 8.360 nan 0.000 0.442 95 I N -0.047 120.488 120.570 -0.058 0.000 2.823 95 I HA 0.681 4.308 4.170 -0.905 0.000 0.290 95 I C -0.547 175.744 176.117 0.290 0.000 1.091 95 I CA -0.687 60.608 61.300 -0.009 0.000 1.365 95 I CB 0.300 38.045 38.000 -0.424 0.000 1.427 95 I HN 0.663 nan 8.210 nan 0.000 0.583 96 F N 1.802 121.871 119.950 0.198 0.000 2.668 96 F HA 0.687 4.675 4.527 -0.897 0.000 0.309 96 F C -0.979 174.870 175.800 0.083 0.000 1.117 96 F CA -1.350 56.761 58.000 0.185 0.000 0.951 96 F CB 1.213 40.245 39.000 0.053 0.000 1.323 96 F HN 0.507 nan 8.300 nan 0.000 0.451 97 R N 2.408 122.687 120.500 -0.369 0.000 2.207 97 R HA 0.443 4.240 4.340 -0.905 0.000 0.334 97 R C -0.180 175.803 176.300 -0.528 0.000 1.013 97 R CA 0.060 55.612 56.100 -0.912 0.000 0.858 97 R CB 0.618 30.215 30.300 -1.171 0.000 1.094 97 R HN 0.980 nan 8.270 nan 0.000 0.457 98 T N 0.999 115.196 114.554 -0.594 0.000 2.754 98 T HA 0.114 3.921 4.350 -0.905 0.000 0.286 98 T C 1.004 175.582 174.700 -0.203 0.000 0.997 98 T CA -0.582 61.352 62.100 -0.277 0.000 0.982 98 T CB 0.650 69.378 68.868 -0.234 0.000 1.027 98 T HN 0.488 nan 8.240 nan 0.000 0.529 99 L N 0.212 121.376 121.223 -0.099 0.000 2.102 99 L HA 0.256 4.053 4.340 -0.905 0.000 0.202 99 L C 2.495 179.314 176.870 -0.084 0.000 1.076 99 L CA 1.449 56.237 54.840 -0.086 0.000 0.761 99 L CB -0.623 41.410 42.059 -0.043 0.000 0.921 99 L HN 0.818 nan 8.230 nan 0.000 0.444 100 Q N -1.193 118.567 119.800 -0.068 0.000 2.246 100 Q HA 0.238 4.035 4.340 -0.905 0.000 0.222 100 Q C 0.501 176.469 176.000 -0.052 0.000 0.851 100 Q CA 0.016 55.788 55.803 -0.051 0.000 0.945 100 Q CB 0.837 29.555 28.738 -0.034 0.000 1.122 100 Q HN 0.352 nan 8.270 nan 0.000 0.508 101 R N 0.083 120.540 120.500 -0.072 0.000 2.690 101 R HA 0.267 4.064 4.340 -0.905 0.000 0.419 101 R C 0.434 176.695 176.300 -0.065 0.000 1.090 101 R CA 0.203 56.270 56.100 -0.056 0.000 1.064 101 R CB 1.185 31.457 30.300 -0.047 0.000 1.391 101 R HN 0.238 nan 8.270 nan 0.000 0.586 102 G N 1.426 110.165 108.800 -0.101 0.000 2.596 102 G HA2 -0.338 3.079 3.960 -0.905 0.000 0.295 102 G HA3 -0.338 3.079 3.960 -0.905 0.000 0.295 102 G C -0.573 174.176 174.900 -0.252 0.000 1.240 102 G CA 0.170 45.198 45.100 -0.119 0.000 0.985 102 G HN 0.321 nan 8.290 nan 0.000 0.555 103 W N 1.131 122.434 121.300 0.006 0.000 2.261 103 W HA 0.566 4.682 4.660 -0.906 0.000 0.323 103 W C 0.843 177.324 176.519 -0.063 0.000 1.243 103 W CA 0.674 57.995 57.345 -0.040 0.000 1.210 103 W CB 1.227 30.791 29.460 0.173 0.000 1.149 103 W HN 0.868 nan 8.180 nan 0.000 0.562 104 G N 1.183 109.873 108.800 -0.182 0.000 3.042 104 G HA2 0.713 4.130 3.960 -0.905 0.000 0.278 104 G HA3 0.713 4.130 3.960 -0.905 0.000 0.278 104 G C -2.325 172.621 174.900 0.078 0.000 1.371 104 G CA -0.988 44.032 45.100 -0.135 0.000 1.009 104 G HN 0.385 nan 8.290 nan 0.000 0.523 105 L N 0.202 121.624 121.223 0.331 0.000 2.385 105 L HA 0.762 4.559 4.340 -0.905 0.000 0.273 105 L C 0.052 177.156 176.870 0.390 0.000 0.990 105 L CA -0.767 54.282 54.840 0.348 0.000 0.821 105 L CB 1.752 43.984 42.059 0.289 0.000 1.279 105 L HN 0.787 nan 8.230 nan 0.000 0.412 106 R N 1.574 122.234 120.500 0.266 0.000 2.807 106 R HA 0.641 4.438 4.340 -0.905 0.000 0.276 106 R C -0.802 175.491 176.300 -0.012 0.000 0.979 106 R CA -0.679 55.459 56.100 0.064 0.000 0.928 106 R CB 1.551 31.745 30.300 -0.177 0.000 1.191 106 R HN 0.532 nan 8.270 nan 0.000 0.471 107 T N 0.394 114.928 114.554 -0.033 0.000 2.897 107 T HA 0.184 3.991 4.350 -0.905 0.000 0.294 107 T C 0.502 175.164 174.700 -0.062 0.000 1.004 107 T CA -0.418 61.653 62.100 -0.048 0.000 1.106 107 T CB 0.721 69.569 68.868 -0.034 0.000 0.949 107 T HN 0.696 nan 8.240 nan 0.000 0.520 108 K N 2.073 122.434 120.400 -0.064 0.000 2.374 108 K HA 0.151 3.928 4.320 -0.905 0.000 0.196 108 K C 0.419 176.993 176.600 -0.043 0.000 1.023 108 K CA 0.101 56.354 56.287 -0.058 0.000 1.103 108 K CB 0.450 32.914 32.500 -0.061 0.000 0.848 108 K HN 0.792 nan 8.250 nan 0.000 0.528 109 T N -1.889 112.643 114.554 -0.037 0.000 2.896 109 T HA 0.264 4.071 4.350 -0.905 0.000 0.297 109 T C -0.825 173.863 174.700 -0.019 0.000 1.108 109 T CA -1.172 60.914 62.100 -0.025 0.000 1.004 109 T CB 1.919 70.775 68.868 -0.018 0.000 1.159 109 T HN -0.222 nan 8.240 nan 0.000 0.499 110 D N 0.886 121.278 120.400 -0.013 0.000 2.443 110 D HA 0.400 4.497 4.640 -0.905 0.000 0.239 110 D C -0.174 176.127 176.300 0.001 0.000 1.136 110 D CA 0.273 54.270 54.000 -0.006 0.000 0.879 110 D CB 0.441 41.240 40.800 -0.002 0.000 1.195 110 D HN 0.513 nan 8.370 nan 0.000 0.443 111 I N 1.586 122.159 120.570 0.006 0.000 2.545 111 I HA 0.230 3.857 4.170 -0.905 0.000 0.292 111 I C 0.353 176.486 176.117 0.028 0.000 1.040 111 I CA -0.896 60.413 61.300 0.015 0.000 1.068 111 I CB 1.859 39.863 38.000 0.007 0.000 1.251 111 I HN -0.076 nan 8.210 nan 0.000 0.424 112 K N 4.245 124.669 120.400 0.040 0.000 2.118 112 K HA 0.301 4.078 4.320 -0.905 0.000 0.267 112 K C -0.197 176.445 176.600 0.070 0.000 0.991 112 K CA -0.895 55.422 56.287 0.050 0.000 0.916 112 K CB 1.356 33.887 32.500 0.052 0.000 1.041 112 K HN 0.438 nan 8.250 nan 0.000 0.455 113 K N 0.695 121.136 120.400 0.069 0.000 2.504 113 K HA -0.160 3.617 4.320 -0.905 0.000 0.278 113 K C 0.707 177.376 176.600 0.115 0.000 1.025 113 K CA 1.420 57.758 56.287 0.085 0.000 1.093 113 K CB -0.160 32.382 32.500 0.069 0.000 0.873 113 K HN 0.823 nan 8.250 nan 0.000 0.483 114 G N 2.641 111.535 108.800 0.157 0.000 2.225 114 G HA2 -0.329 3.088 3.960 -0.905 0.000 0.254 114 G HA3 -0.329 3.088 3.960 -0.905 0.000 0.254 114 G C 0.039 175.125 174.900 0.310 0.000 0.988 114 G CA 0.408 45.638 45.100 0.218 0.000 0.625 114 G HN 0.740 nan 8.290 nan 0.000 0.527 115 E N -0.036 120.298 120.200 0.223 0.000 2.392 115 E HA 0.385 4.192 4.350 -0.905 0.000 0.264 115 E C -0.076 176.640 176.600 0.193 0.000 1.024 115 E CA -0.931 55.588 56.400 0.198 0.000 0.903 115 E CB 0.123 29.885 29.700 0.103 0.000 0.963 115 E HN 0.221 nan 8.360 nan 0.000 0.432 116 F N 5.006 124.901 119.950 -0.091 0.000 2.541 116 F HA 0.060 4.047 4.527 -0.899 0.000 0.378 116 F C 0.362 175.949 175.800 -0.355 0.000 1.068 116 F CA -0.074 57.602 58.000 -0.540 0.000 1.199 116 F CB 0.736 39.424 39.000 -0.520 0.000 1.091 116 F HN 0.293 nan 8.300 nan 0.000 0.555 117 V N 4.538 123.925 119.914 -0.878 0.000 2.788 117 V HA 0.151 3.728 4.120 -0.905 0.000 0.241 117 V C 0.350 175.925 176.094 -0.864 0.000 1.083 117 V CA 0.585 62.520 62.300 -0.608 0.000 1.103 117 V CB -0.300 31.310 31.823 -0.354 0.000 0.800 117 V HN 0.799 nan 8.190 nan 0.000 0.476 118 N N -0.900 116.992 118.700 -1.346 0.000 3.185 118 N HA 0.181 4.378 4.740 -0.905 0.000 0.238 118 N C -1.679 173.182 175.510 -1.083 0.000 1.451 118 N CA -0.510 51.768 53.050 -1.286 0.000 0.888 118 N CB 2.135 40.159 38.487 -0.772 0.000 1.413 118 N HN 0.261 nan 8.380 nan 0.000 0.511 119 E N 0.851 120.670 120.200 -0.636 0.000 2.179 119 E HA 0.200 4.007 4.350 -0.905 0.000 0.275 119 E C -1.146 175.404 176.600 -0.082 0.000 0.945 119 E CA -0.472 55.873 56.400 -0.091 0.000 0.792 119 E CB 0.949 30.809 29.700 0.266 0.000 1.125 119 E HN 0.460 nan 8.360 nan 0.000 0.397 120 Y N 4.728 124.985 120.300 -0.072 0.000 2.585 120 Y HA 0.226 4.278 4.550 -0.829 0.000 0.354 120 Y C -0.958 174.930 175.900 -0.020 0.000 1.024 120 Y CA -0.087 57.965 58.100 -0.078 0.000 1.321 120 Y CB 0.323 38.736 38.460 -0.079 0.000 1.151 120 Y HN 0.221 nan 8.280 nan 0.000 0.525 121 V N 5.436 125.183 119.914 -0.278 0.000 2.630 121 V HA 0.904 4.481 4.120 -0.905 0.000 0.305 121 V C 0.345 176.281 176.094 -0.264 0.000 1.046 121 V CA 0.076 62.276 62.300 -0.166 0.000 0.934 121 V CB 1.332 33.079 31.823 -0.128 0.000 1.003 121 V HN 0.921 nan 8.190 nan 0.000 0.451 122 G N 2.659 111.385 108.800 -0.124 0.000 2.427 122 G HA2 0.376 3.793 3.960 -0.905 0.000 0.306 122 G HA3 0.376 3.793 3.960 -0.905 0.000 0.306 122 G C -1.311 173.558 174.900 -0.051 0.000 1.280 122 G CA -0.734 44.293 45.100 -0.122 0.000 0.837 122 G HN 0.530 nan 8.290 nan 0.000 0.482 123 E N -0.122 120.054 120.200 -0.040 0.000 2.360 123 E HA 0.302 4.109 4.350 -0.905 0.000 0.269 123 E C -0.407 176.199 176.600 0.010 0.000 1.022 123 E CA 0.011 56.400 56.400 -0.018 0.000 0.887 123 E CB 1.446 31.134 29.700 -0.021 0.000 0.990 123 E HN 0.213 nan 8.360 nan 0.000 0.426 124 L N 5.648 126.876 121.223 0.008 0.000 2.257 124 L HA 0.440 4.237 4.340 -0.905 0.000 0.290 124 L C 0.022 176.901 176.870 0.015 0.000 1.044 124 L CA -0.344 54.509 54.840 0.021 0.000 0.810 124 L CB 0.306 42.373 42.059 0.013 0.000 1.193 124 L HN 0.450 nan 8.230 nan 0.000 0.425 125 I N -0.503 120.083 120.570 0.027 0.000 3.002 125 I HA 0.618 4.245 4.170 -0.905 0.000 0.310 125 I C -0.931 175.204 176.117 0.029 0.000 1.087 125 I CA -1.005 60.309 61.300 0.023 0.000 1.017 125 I CB 2.172 40.189 38.000 0.027 0.000 1.226 125 I HN 0.405 nan 8.210 nan 0.000 0.443 126 D N 1.894 122.309 120.400 0.024 0.000 2.466 126 D HA 0.196 4.293 4.640 -0.905 0.000 0.262 126 D C 0.564 176.880 176.300 0.028 0.000 1.177 126 D CA -0.337 53.680 54.000 0.027 0.000 1.035 126 D CB 0.744 41.559 40.800 0.024 0.000 1.105 126 D HN 0.697 nan 8.370 nan 0.000 0.551 127 E N -0.537 119.679 120.200 0.026 0.000 2.085 127 E HA -0.253 3.554 4.350 -0.905 0.000 0.194 127 E C 1.604 178.218 176.600 0.024 0.000 0.994 127 E CA 1.234 57.648 56.400 0.023 0.000 0.801 127 E CB -0.014 29.697 29.700 0.018 0.000 0.743 127 E HN 0.685 nan 8.360 nan 0.000 0.453 128 E N 0.785 120.998 120.200 0.022 0.000 2.058 128 E HA -0.278 3.529 4.350 -0.905 0.000 0.194 128 E C 2.041 178.657 176.600 0.028 0.000 0.997 128 E CA 1.447 57.861 56.400 0.023 0.000 0.801 128 E CB 0.082 29.794 29.700 0.020 0.000 0.746 128 E HN 0.053 nan 8.360 nan 0.000 0.450 129 E N 0.271 120.487 120.200 0.027 0.000 2.072 129 E HA -0.154 3.653 4.350 -0.905 0.000 0.190 129 E C 2.044 178.670 176.600 0.043 0.000 0.982 129 E CA 1.202 57.619 56.400 0.029 0.000 0.803 129 E CB -0.678 29.034 29.700 0.020 0.000 0.755 129 E HN 0.361 nan 8.360 nan 0.000 0.453 130 C N 0.638 119.965 119.300 0.045 0.000 2.413 130 C HA -0.089 3.828 4.460 -0.905 0.000 0.276 130 C C 2.799 177.827 174.990 0.063 0.000 1.236 130 C CA 1.642 60.694 59.018 0.057 0.000 1.735 130 C CB -0.994 26.772 27.740 0.043 0.000 2.031 130 C HN 0.534 nan 8.230 nan 0.000 0.474 131 R N 0.325 120.853 120.500 0.046 0.000 2.096 131 R HA -0.067 3.730 4.340 -0.905 0.000 0.235 131 R C 2.318 178.662 176.300 0.073 0.000 1.127 131 R CA 1.676 57.804 56.100 0.046 0.000 0.968 131 R CB -0.470 29.848 30.300 0.030 0.000 0.861 131 R HN 0.598 nan 8.270 nan 0.000 0.440 132 A N 1.099 123.964 122.820 0.074 0.000 1.902 132 A HA -0.155 3.622 4.320 -0.905 0.000 0.217 132 A C 2.155 179.823 177.584 0.140 0.000 1.181 132 A CA 1.398 53.491 52.037 0.093 0.000 0.623 132 A CB -0.396 18.642 19.000 0.064 0.000 0.818 132 A HN 0.358 nan 8.150 nan 0.000 0.443 133 R N -0.689 119.887 120.500 0.127 0.000 2.075 133 R HA 0.032 3.829 4.340 -0.905 0.000 0.232 133 R C 2.000 178.465 176.300 0.274 0.000 1.126 133 R CA 1.425 57.626 56.100 0.169 0.000 0.963 133 R CB -0.446 29.929 30.300 0.125 0.000 0.858 133 R HN 0.548 nan 8.270 nan 0.000 0.435 134 I N 0.505 121.221 120.570 0.243 0.000 2.226 134 I HA -0.267 3.360 4.170 -0.905 0.000 0.245 134 I C 2.462 178.739 176.117 0.266 0.000 1.100 134 I CA 1.344 62.822 61.300 0.297 0.000 1.374 134 I CB -0.178 37.882 38.000 0.100 0.000 1.057 134 I HN 0.129 nan 8.210 nan 0.000 0.413 135 R N -0.414 120.198 120.500 0.188 0.000 2.081 135 R HA -0.223 3.574 4.340 -0.905 0.000 0.235 135 R C 2.377 178.786 176.300 0.182 0.000 1.131 135 R CA 1.769 57.958 56.100 0.149 0.000 0.960 135 R CB -0.577 29.788 30.300 0.107 0.000 0.856 135 R HN 0.340 nan 8.270 nan 0.000 0.436 136 Y N 1.240 121.621 120.300 0.135 0.000 2.097 136 Y HA -0.299 3.706 4.550 -0.908 0.000 0.282 136 Y C 2.332 178.382 175.900 0.250 0.000 1.152 136 Y CA 1.663 59.879 58.100 0.193 0.000 1.136 136 Y CB -0.397 38.165 38.460 0.170 0.000 0.975 136 Y HN 0.076 nan 8.280 nan 0.000 0.498 137 A N 0.180 123.222 122.820 0.370 0.000 1.883 137 A HA -0.299 3.478 4.320 -0.905 0.000 0.217 137 A C 2.106 179.768 177.584 0.129 0.000 1.186 137 A CA 2.174 54.344 52.037 0.223 0.000 0.624 137 A CB -0.876 18.233 19.000 0.182 0.000 0.822 137 A HN 0.701 nan 8.150 nan 0.000 0.444 138 Q N -0.764 119.139 119.800 0.173 0.000 2.084 138 Q HA -0.199 3.598 4.340 -0.905 0.000 0.202 138 Q C 1.970 177.960 176.000 -0.017 0.000 0.978 138 Q CA 1.633 57.502 55.803 0.110 0.000 0.844 138 Q CB -0.211 28.594 28.738 0.112 0.000 0.898 138 Q HN 0.773 nan 8.270 nan 0.000 0.426 139 E N -0.308 119.827 120.200 -0.108 0.000 2.265 139 E HA -0.164 3.643 4.350 -0.905 0.000 0.196 139 E C 0.611 176.917 176.600 -0.490 0.000 0.996 139 E CA 0.824 57.043 56.400 -0.302 0.000 0.832 139 E CB 0.064 29.525 29.700 -0.399 0.000 0.756 139 E HN 0.489 nan 8.360 nan 0.000 0.491 140 H N -0.227 118.726 119.070 -0.195 0.000 2.528 140 H HA 0.110 4.123 4.556 -0.905 0.000 0.282 140 H C -0.557 174.715 175.328 -0.094 0.000 1.097 140 H CA -0.225 55.712 56.048 -0.187 0.000 1.121 140 H CB 0.447 30.016 29.762 -0.323 0.000 1.590 140 H HN 0.031 nan 8.280 nan 0.000 0.553 141 D N 0.523 120.925 120.400 0.003 0.000 2.811 141 D HA -0.203 3.894 4.640 -0.905 0.000 0.231 141 D C -0.278 176.030 176.300 0.013 0.000 1.157 141 D CA 0.684 54.693 54.000 0.014 0.000 0.716 141 D CB -1.281 39.525 40.800 0.009 0.000 1.077 141 D HN 0.488 nan 8.370 nan 0.000 0.428 142 I N 0.966 121.536 120.570 0.000 0.000 2.371 142 I HA 0.049 3.676 4.170 -0.905 0.000 0.290 142 I C 1.831 177.835 176.117 -0.189 0.000 1.028 142 I CA 0.315 61.569 61.300 -0.076 0.000 1.345 142 I CB 1.224 39.179 38.000 -0.075 0.000 1.407 142 I HN -0.053 nan 8.210 nan 0.000 0.501 143 T N 0.348 114.787 114.554 -0.192 0.000 3.040 143 T HA 0.243 4.050 4.350 -0.905 0.000 0.266 143 T C 0.508 175.049 174.700 -0.264 0.000 1.005 143 T CA -0.390 61.632 62.100 -0.130 0.000 0.906 143 T CB -0.185 68.689 68.868 0.009 0.000 1.082 143 T HN 0.346 nan 8.240 nan 0.000 0.531 144 N N 1.591 120.020 118.700 -0.451 0.000 2.422 144 N HA 0.528 4.725 4.740 -0.905 0.000 0.266 144 N C -1.565 173.472 175.510 -0.788 0.000 1.007 144 N CA -0.233 52.544 53.050 -0.455 0.000 0.941 144 N CB 0.914 39.250 38.487 -0.251 0.000 1.115 144 N HN 0.231 nan 8.380 nan 0.000 0.492 145 F N 1.161 120.902 119.950 -0.349 0.000 2.546 145 F HA 0.368 4.347 4.527 -0.914 0.000 0.320 145 F C 0.117 175.642 175.800 -0.458 0.000 1.076 145 F CA -0.680 57.180 58.000 -0.234 0.000 0.928 145 F CB 1.322 40.276 39.000 -0.077 0.000 1.189 145 F HN 0.363 nan 8.300 nan 0.000 0.465 146 Y N 0.931 121.351 120.300 0.200 0.000 2.721 146 Y HA 0.427 4.664 4.550 -0.522 0.000 0.251 146 Y C -0.360 175.657 175.900 0.196 0.000 1.136 146 Y CA -0.409 57.782 58.100 0.152 0.000 1.142 146 Y CB 0.470 38.951 38.460 0.036 0.000 1.212 146 Y HN 0.372 nan 8.280 nan 0.000 0.565 147 M N 1.835 121.576 119.600 0.235 0.000 2.129 147 M HA 0.456 4.393 4.480 -0.905 0.000 0.348 147 M C -1.238 175.089 176.300 0.044 0.000 1.116 147 M CA -0.416 54.982 55.300 0.164 0.000 1.022 147 M CB 1.807 34.489 32.600 0.136 0.000 1.599 147 M HN 0.231 nan 8.290 nan 0.000 0.449 148 L N 2.682 123.925 121.223 0.034 0.000 2.385 148 L HA 0.524 4.321 4.340 -0.905 0.000 0.273 148 L C -0.503 176.369 176.870 0.003 0.000 0.990 148 L CA -0.354 54.444 54.840 -0.070 0.000 0.821 148 L CB 2.267 44.153 42.059 -0.288 0.000 1.279 148 L HN 0.572 nan 8.230 nan 0.000 0.412 149 T N 4.965 119.520 114.554 0.001 0.000 2.834 149 T HA 0.096 3.903 4.350 -0.905 0.000 0.298 149 T C 0.758 175.478 174.700 0.034 0.000 0.966 149 T CA -0.129 61.985 62.100 0.023 0.000 1.141 149 T CB 1.293 70.171 68.868 0.017 0.000 0.905 149 T HN 0.502 nan 8.240 nan 0.000 0.535 150 L N 3.075 124.329 121.223 0.052 0.000 2.084 150 L HA 0.239 4.036 4.340 -0.905 0.000 0.202 150 L C 0.464 177.365 176.870 0.052 0.000 1.074 150 L CA 1.618 56.495 54.840 0.061 0.000 0.757 150 L CB 0.001 42.107 42.059 0.078 0.000 0.918 150 L HN 0.914 nan 8.230 nan 0.000 0.444 151 D N -2.932 117.501 120.400 0.054 0.000 2.851 151 D HA 0.202 4.299 4.640 -0.905 0.000 0.339 151 D C -1.092 175.234 176.300 0.044 0.000 1.347 151 D CA -0.839 53.187 54.000 0.042 0.000 0.888 151 D CB 0.264 41.087 40.800 0.038 0.000 1.431 151 D HN -0.163 nan 8.370 nan 0.000 0.509 152 K N 0.233 120.654 120.400 0.035 0.000 2.466 152 K HA 0.128 3.905 4.320 -0.905 0.000 0.278 152 K C -0.139 176.490 176.600 0.049 0.000 1.048 152 K CA 0.767 57.073 56.287 0.033 0.000 1.088 152 K CB -0.521 31.992 32.500 0.022 0.000 0.884 152 K HN 0.523 nan 8.250 nan 0.000 0.478 153 D N 2.728 123.153 120.400 0.042 0.000 3.012 153 D HA -0.207 3.890 4.640 -0.905 0.000 0.222 153 D C -0.946 175.387 176.300 0.054 0.000 1.167 153 D CA 0.986 55.013 54.000 0.045 0.000 0.854 153 D CB -0.252 40.576 40.800 0.046 0.000 1.107 153 D HN 0.650 nan 8.370 nan 0.000 0.421 154 R N 0.169 120.704 120.500 0.060 0.000 2.507 154 R HA 0.567 4.364 4.340 -0.905 0.000 0.298 154 R C -0.282 176.053 176.300 0.059 0.000 1.087 154 R CA -0.468 55.669 56.100 0.063 0.000 0.917 154 R CB 1.335 31.687 30.300 0.087 0.000 1.173 154 R HN 0.008 nan 8.270 nan 0.000 0.472 155 I N 4.124 124.727 120.570 0.055 0.000 2.433 155 I HA 0.385 4.012 4.170 -0.905 0.000 0.292 155 I C 0.088 176.252 176.117 0.079 0.000 1.001 155 I CA -0.860 60.477 61.300 0.062 0.000 1.119 155 I CB 2.200 40.232 38.000 0.053 0.000 1.289 155 I HN 0.406 nan 8.210 nan 0.000 0.438 156 I N 5.086 125.722 120.570 0.110 0.000 2.379 156 I HA 0.115 3.742 4.170 -0.905 0.000 0.290 156 I C -0.248 175.979 176.117 0.183 0.000 1.063 156 I CA 0.130 61.522 61.300 0.153 0.000 1.351 156 I CB 0.392 38.542 38.000 0.250 0.000 1.410 156 I HN 0.489 nan 8.210 nan 0.000 0.505 157 D N 6.100 126.572 120.400 0.119 0.000 2.441 157 D HA 0.396 4.493 4.640 -0.905 0.000 0.231 157 D C 0.435 176.753 176.300 0.029 0.000 1.073 157 D CA -0.441 53.631 54.000 0.120 0.000 0.850 157 D CB 1.757 42.610 40.800 0.087 0.000 1.062 157 D HN 0.597 nan 8.370 nan 0.000 0.524 158 A N 2.916 125.748 122.820 0.021 0.000 2.337 158 A HA 0.360 4.137 4.320 -0.905 0.000 0.227 158 A C 1.718 179.034 177.584 -0.446 0.000 1.259 158 A CA 0.515 52.399 52.037 -0.254 0.000 0.870 158 A CB -0.008 18.684 19.000 -0.512 0.000 0.927 158 A HN 0.581 nan 8.150 nan 0.000 0.497 159 G N 1.292 109.901 108.800 -0.320 0.000 2.496 159 G HA2 -0.055 3.362 3.960 -0.905 0.000 0.214 159 G HA3 -0.055 3.362 3.960 -0.905 0.000 0.214 159 G C -0.340 174.333 174.900 -0.378 0.000 1.234 159 G CA 1.123 45.889 45.100 -0.556 0.000 0.807 159 G HN 0.460 nan 8.290 nan 0.000 0.543 160 P HA 0.114 nan 4.420 nan 0.000 0.217 160 P C 0.193 177.448 177.300 -0.075 0.000 1.151 160 P CA 1.149 64.184 63.100 -0.108 0.000 0.828 160 P CB 0.286 31.939 31.700 -0.079 0.000 0.788 161 K N -0.680 119.660 120.400 -0.101 0.000 2.468 161 K HA 0.663 4.440 4.320 -0.905 0.000 0.252 161 K C -0.216 176.291 176.600 -0.154 0.000 0.932 161 K CA -0.649 55.596 56.287 -0.070 0.000 0.794 161 K CB 2.704 35.161 32.500 -0.072 0.000 1.241 161 K HN -0.008 nan 8.250 nan 0.000 0.428 162 G N 1.154 109.860 108.800 -0.156 0.000 2.490 162 G HA2 0.277 3.694 3.960 -0.905 0.000 0.308 162 G HA3 0.277 3.694 3.960 -0.905 0.000 0.308 162 G C -1.644 172.971 174.900 -0.476 0.000 1.286 162 G CA -0.544 44.343 45.100 -0.355 0.000 0.825 162 G HN 0.618 nan 8.290 nan 0.000 0.479 163 N N -2.334 116.012 118.700 -0.591 0.000 3.294 163 N HA 0.367 4.564 4.740 -0.905 0.000 0.355 163 N C 0.533 175.782 175.510 -0.435 0.000 1.497 163 N CA -0.854 51.716 53.050 -0.800 0.000 0.707 163 N CB 0.046 38.242 38.487 -0.485 0.000 1.732 163 N HN 0.342 nan 8.380 nan 0.000 0.640 164 Y N -0.448 119.847 120.300 -0.008 0.000 2.403 164 Y HA 0.150 4.159 4.550 -0.902 0.000 0.291 164 Y C 2.380 178.327 175.900 0.078 0.000 1.143 164 Y CA 1.349 59.559 58.100 0.183 0.000 1.257 164 Y CB -0.888 37.678 38.460 0.177 0.000 0.984 164 Y HN 0.686 nan 8.280 nan 0.000 0.550 165 A N 1.035 123.856 122.820 0.001 0.000 2.024 165 A HA -0.236 3.541 4.320 -0.905 0.000 0.220 165 A C 2.344 179.976 177.584 0.080 0.000 1.164 165 A CA 1.652 53.691 52.037 0.004 0.000 0.643 165 A CB -0.719 18.203 19.000 -0.130 0.000 0.806 165 A HN 0.597 nan 8.150 nan 0.000 0.451 166 R N -1.673 118.714 120.500 -0.188 0.000 2.241 166 R HA -0.053 3.744 4.340 -0.905 0.000 0.224 166 R C 0.905 177.172 176.300 -0.055 0.000 1.101 166 R CA 1.623 57.599 56.100 -0.206 0.000 0.995 166 R CB -0.577 29.307 30.300 -0.693 0.000 0.870 166 R HN 0.450 nan 8.270 nan 0.000 0.463 167 F N 0.828 120.880 119.950 0.169 0.000 2.765 167 F HA 0.320 4.452 4.527 -0.658 0.000 0.302 167 F C 0.774 176.730 175.800 0.260 0.000 1.111 167 F CA -0.367 57.765 58.000 0.219 0.000 1.359 167 F CB 0.255 39.368 39.000 0.189 0.000 1.097 167 F HN -0.132 nan 8.300 nan 0.000 0.577 168 M N 1.010 120.892 119.600 0.469 0.000 2.194 168 M HA 0.095 4.032 4.480 -0.905 0.000 0.347 168 M C -0.109 176.459 176.300 0.447 0.000 1.439 168 M CA 0.330 55.915 55.300 0.475 0.000 1.131 168 M CB 0.226 33.178 32.600 0.586 0.000 1.733 168 M HN 0.071 nan 8.290 nan 0.000 0.467 169 N N 0.501 119.361 118.700 0.267 0.000 2.445 169 N HA 0.130 4.327 4.740 -0.905 0.000 0.264 169 N C -0.620 174.768 175.510 -0.205 0.000 1.227 169 N CA -0.511 52.594 53.050 0.092 0.000 0.963 169 N CB 0.579 39.085 38.487 0.031 0.000 1.188 169 N HN 0.533 nan 8.380 nan 0.000 0.491 170 H N -0.178 118.412 119.070 -0.800 0.000 2.610 170 H HA 0.405 4.415 4.556 -0.911 0.000 0.336 170 H C -1.094 173.945 175.328 -0.481 0.000 1.087 170 H CA -0.317 55.066 56.048 -1.108 0.000 1.405 170 H CB 0.544 29.315 29.762 -1.651 0.000 1.460 170 H HN 0.376 nan 8.280 nan 0.000 0.538 171 C N 5.571 124.198 119.300 -1.121 0.000 2.609 171 C HA 0.273 4.190 4.460 -0.905 0.000 0.313 171 C C 1.337 175.844 174.990 -0.805 0.000 1.175 171 C CA -0.668 57.914 59.018 -0.727 0.000 1.434 171 C CB -0.131 27.421 27.740 -0.312 0.000 2.005 171 C HN 1.070 nan 8.230 nan 0.000 0.471 172 C N 1.803 120.842 119.300 -0.435 0.000 2.456 172 C HA 0.069 3.986 4.460 -0.905 0.000 0.279 172 C C 1.255 176.160 174.990 -0.142 0.000 1.427 172 C CA 0.614 59.505 59.018 -0.211 0.000 1.778 172 C CB -1.442 26.232 27.740 -0.111 0.000 1.842 172 C HN 0.831 nan 8.230 nan 0.000 0.531 173 Q N 0.726 120.444 119.800 -0.136 0.000 2.851 173 Q HA 0.230 4.027 4.340 -0.905 0.000 0.331 173 Q C -2.352 173.608 176.000 -0.067 0.000 0.979 173 Q CA -1.080 54.677 55.803 -0.077 0.000 0.955 173 Q CB 1.118 29.824 28.738 -0.054 0.000 1.298 173 Q HN 0.488 nan 8.270 nan 0.000 0.432 174 P HA 0.115 nan 4.420 nan 0.000 0.276 174 P C -0.232 177.085 177.300 0.027 0.000 1.261 174 P CA -0.211 62.871 63.100 -0.030 0.000 0.800 174 P CB 0.898 32.593 31.700 -0.007 0.000 1.066 175 N N -1.246 117.487 118.700 0.055 0.000 2.205 175 N HA 0.097 4.294 4.740 -0.905 0.000 0.201 175 N C -0.275 175.293 175.510 0.097 0.000 1.128 175 N CA -0.056 53.034 53.050 0.066 0.000 0.867 175 N CB -0.475 38.041 38.487 0.049 0.000 0.996 175 N HN 0.206 nan 8.380 nan 0.000 0.503 176 C N 0.314 119.697 119.300 0.139 0.000 3.044 176 C HA 0.744 4.661 4.460 -0.905 0.000 0.315 176 C C -0.668 174.453 174.990 0.218 0.000 1.320 176 C CA -1.017 58.097 59.018 0.161 0.000 1.582 176 C CB 1.934 29.753 27.740 0.132 0.000 2.039 176 C HN 0.557 nan 8.230 nan 0.000 0.466 177 E N -0.497 119.827 120.200 0.207 0.000 2.367 177 E HA 0.601 4.408 4.350 -0.905 0.000 0.273 177 E C -1.021 175.678 176.600 0.166 0.000 0.903 177 E CA -0.421 56.115 56.400 0.226 0.000 0.764 177 E CB 1.439 31.265 29.700 0.210 0.000 1.252 177 E HN 0.675 nan 8.360 nan 0.000 0.446 178 T N 0.291 114.911 114.554 0.109 0.000 2.913 178 T HA 0.331 4.138 4.350 -0.905 0.000 0.297 178 T C -0.093 174.750 174.700 0.240 0.000 1.029 178 T CA -0.650 61.500 62.100 0.083 0.000 1.104 178 T CB 0.900 69.759 68.868 -0.016 0.000 0.964 178 T HN 0.533 nan 8.240 nan 0.000 0.532 179 Q N 0.896 120.922 119.800 0.376 0.000 2.331 179 Q HA 0.364 4.161 4.340 -0.905 0.000 0.272 179 Q C -1.016 175.288 176.000 0.507 0.000 1.062 179 Q CA -0.834 55.218 55.803 0.415 0.000 0.806 179 Q CB 2.875 31.927 28.738 0.522 0.000 1.312 179 Q HN 0.598 nan 8.270 nan 0.000 0.431 180 K N 1.838 122.421 120.400 0.305 0.000 2.262 180 K HA 0.308 4.085 4.320 -0.905 0.000 0.282 180 K C -1.204 175.514 176.600 0.196 0.000 1.066 180 K CA -0.195 56.237 56.287 0.241 0.000 0.901 180 K CB 0.806 33.362 32.500 0.093 0.000 1.089 180 K HN 0.344 nan 8.250 nan 0.000 0.476 181 W N 0.703 121.951 121.300 -0.086 0.000 2.578 181 W HA 0.281 4.399 4.660 -0.903 0.000 0.353 181 W C 0.429 176.753 176.519 -0.326 0.000 1.088 181 W CA -0.606 56.610 57.345 -0.216 0.000 1.235 181 W CB 1.725 31.041 29.460 -0.239 0.000 1.362 181 W HN 0.314 nan 8.180 nan 0.000 0.592 182 S N 1.404 116.978 115.700 -0.210 0.000 2.429 182 S HA 0.670 4.597 4.470 -0.905 0.000 0.302 182 S C -1.340 173.236 174.600 -0.041 0.000 1.115 182 S CA -0.478 57.590 58.200 -0.220 0.000 1.095 182 S CB 0.089 62.983 63.200 -0.509 0.000 0.987 182 S HN 0.232 nan 8.310 nan 0.000 0.474 183 V N 5.984 125.878 119.914 -0.032 0.000 2.443 183 V HA 0.438 4.015 4.120 -0.905 0.000 0.293 183 V C 0.272 176.406 176.094 0.067 0.000 1.021 183 V CA -0.896 61.414 62.300 0.018 0.000 0.848 183 V CB 0.977 32.731 31.823 -0.114 0.000 0.998 183 V HN 1.053 nan 8.190 nan 0.000 0.424 184 N N 3.834 122.613 118.700 0.132 0.000 2.727 184 N HA -0.197 4.000 4.740 -0.905 0.000 0.249 184 N C 1.023 176.600 175.510 0.112 0.000 1.048 184 N CA 1.825 54.962 53.050 0.146 0.000 0.714 184 N CB -0.938 37.635 38.487 0.143 0.000 0.959 184 N HN 1.732 nan 8.380 nan 0.000 0.544 185 G N -1.353 107.513 108.800 0.110 0.000 2.143 185 G HA2 -0.271 3.146 3.960 -0.905 0.000 0.248 185 G HA3 -0.271 3.146 3.960 -0.905 0.000 0.248 185 G C -0.296 174.661 174.900 0.095 0.000 0.991 185 G CA 0.418 45.577 45.100 0.098 0.000 0.689 185 G HN 0.797 nan 8.290 nan 0.000 0.522 186 D N -1.330 119.116 120.400 0.077 0.000 2.583 186 D HA 0.616 4.713 4.640 -0.905 0.000 0.248 186 D C 0.088 176.401 176.300 0.023 0.000 1.209 186 D CA 0.170 54.223 54.000 0.088 0.000 0.848 186 D CB 0.972 41.865 40.800 0.155 0.000 1.431 186 D HN -0.005 nan 8.370 nan 0.000 0.436 187 T N 1.930 116.504 114.554 0.032 0.000 2.897 187 T HA 0.591 4.398 4.350 -0.905 0.000 0.294 187 T C -0.086 174.607 174.700 -0.012 0.000 1.004 187 T CA -0.517 61.580 62.100 -0.006 0.000 1.106 187 T CB 0.652 69.531 68.868 0.019 0.000 0.949 187 T HN 0.122 nan 8.240 nan 0.000 0.520 188 R N 1.362 121.821 120.500 -0.067 0.000 2.771 188 R HA 0.567 4.364 4.340 -0.905 0.000 0.274 188 R C -1.500 174.850 176.300 0.083 0.000 0.987 188 R CA -0.810 55.250 56.100 -0.067 0.000 0.908 188 R CB 1.899 31.961 30.300 -0.397 0.000 1.213 188 R HN 0.386 nan 8.270 nan 0.000 0.468 189 V N 1.378 121.437 119.914 0.242 0.000 2.347 189 V HA 0.535 4.112 4.120 -0.905 0.000 0.280 189 V C 0.579 176.972 176.094 0.497 0.000 1.021 189 V CA -0.573 61.919 62.300 0.320 0.000 0.847 189 V CB 1.460 33.399 31.823 0.193 0.000 0.990 189 V HN 0.897 nan 8.190 nan 0.000 0.444 190 G N 4.748 113.927 108.800 0.631 0.000 2.441 190 G HA2 0.685 4.102 3.960 -0.905 0.000 0.334 190 G HA3 0.685 4.102 3.960 -0.905 0.000 0.334 190 G C -1.241 173.736 174.900 0.129 0.000 1.161 190 G CA -0.627 44.719 45.100 0.409 0.000 0.935 190 G HN 0.410 nan 8.290 nan 0.000 0.488 191 L N 0.642 121.668 121.223 -0.328 0.000 2.322 191 L HA 0.616 4.413 4.340 -0.905 0.000 0.281 191 L C -1.042 175.536 176.870 -0.488 0.000 1.014 191 L CA -0.521 54.141 54.840 -0.296 0.000 0.815 191 L CB 1.160 42.987 42.059 -0.387 0.000 1.247 191 L HN 0.414 nan 8.230 nan 0.000 0.421 192 F N 0.977 120.908 119.950 -0.032 0.000 2.576 192 F HA 0.652 4.638 4.527 -0.901 0.000 0.313 192 F C 0.532 176.357 175.800 0.042 0.000 1.078 192 F CA -0.885 57.135 58.000 0.034 0.000 0.921 192 F CB 1.932 41.016 39.000 0.141 0.000 1.232 192 F HN 0.507 nan 8.300 nan 0.000 0.459 193 A N 3.149 126.090 122.820 0.202 0.000 2.450 193 A HA 0.387 4.164 4.320 -0.905 0.000 0.255 193 A C 0.622 178.299 177.584 0.156 0.000 1.096 193 A CA -0.190 51.929 52.037 0.138 0.000 0.778 193 A CB 0.186 19.242 19.000 0.093 0.000 1.031 193 A HN 0.986 nan 8.150 nan 0.000 0.494 194 L N 1.847 123.144 121.223 0.124 0.000 2.418 194 L HA 0.075 3.872 4.340 -0.905 0.000 0.218 194 L C 0.876 177.795 176.870 0.081 0.000 1.125 194 L CA 1.014 55.918 54.840 0.107 0.000 0.835 194 L CB -0.244 41.872 42.059 0.095 0.000 0.953 194 L HN 0.899 nan 8.230 nan 0.000 0.454 195 S N -3.451 112.292 115.700 0.072 0.000 2.615 195 S HA 0.319 4.246 4.470 -0.905 0.000 0.269 195 S C -1.285 173.344 174.600 0.050 0.000 1.161 195 S CA -1.157 57.075 58.200 0.054 0.000 0.817 195 S CB 1.515 64.740 63.200 0.042 0.000 1.131 195 S HN -0.155 nan 8.310 nan 0.000 0.467 196 D N 0.768 121.191 120.400 0.039 0.000 2.455 196 D HA 0.416 4.513 4.640 -0.905 0.000 0.241 196 D C -0.411 175.903 176.300 0.024 0.000 1.138 196 D CA 0.632 54.651 54.000 0.032 0.000 0.877 196 D CB 0.169 40.984 40.800 0.025 0.000 1.187 196 D HN 0.517 nan 8.370 nan 0.000 0.451 197 I N 1.982 122.564 120.570 0.020 0.000 2.465 197 I HA 0.217 3.844 4.170 -0.905 0.000 0.291 197 I C 0.479 176.596 176.117 0.001 0.000 1.014 197 I CA -0.907 60.400 61.300 0.011 0.000 1.093 197 I CB 1.723 39.731 38.000 0.014 0.000 1.267 197 I HN -0.083 nan 8.210 nan 0.000 0.431 198 K N 3.964 124.359 120.400 -0.008 0.000 2.185 198 K HA 0.588 4.365 4.320 -0.905 0.000 0.271 198 K C 0.051 176.635 176.600 -0.026 0.000 1.013 198 K CA -0.598 55.679 56.287 -0.016 0.000 0.943 198 K CB 1.295 33.784 32.500 -0.019 0.000 0.998 198 K HN 0.722 nan 8.250 nan 0.000 0.468 199 A N 1.283 124.086 122.820 -0.028 0.000 2.587 199 A HA 0.274 4.051 4.320 -0.905 0.000 0.235 199 A C 1.260 178.810 177.584 -0.057 0.000 1.044 199 A CA 1.149 53.163 52.037 -0.040 0.000 0.754 199 A CB -0.759 18.219 19.000 -0.036 0.000 0.968 199 A HN 0.970 nan 8.150 nan 0.000 0.509 200 G N 1.730 110.484 108.800 -0.076 0.000 2.213 200 G HA2 -0.192 3.225 3.960 -0.905 0.000 0.236 200 G HA3 -0.192 3.225 3.960 -0.905 0.000 0.236 200 G C 0.458 175.272 174.900 -0.144 0.000 0.991 200 G CA 0.408 45.440 45.100 -0.114 0.000 0.629 200 G HN 1.254 nan 8.290 nan 0.000 0.517 201 T N 1.310 115.807 114.554 -0.095 0.000 2.897 201 T HA 0.456 4.263 4.350 -0.905 0.000 0.294 201 T C 0.311 174.974 174.700 -0.062 0.000 1.004 201 T CA 0.101 62.152 62.100 -0.081 0.000 1.106 201 T CB 1.899 70.745 68.868 -0.037 0.000 0.949 201 T HN 0.445 nan 8.240 nan 0.000 0.520 202 E N 2.428 122.602 120.200 -0.043 0.000 2.384 202 E HA 0.126 3.933 4.350 -0.905 0.000 0.266 202 E C -0.735 175.928 176.600 0.106 0.000 1.012 202 E CA -0.320 56.134 56.400 0.090 0.000 0.901 202 E CB 0.386 30.216 29.700 0.217 0.000 0.967 202 E HN 0.465 nan 8.360 nan 0.000 0.435 203 L N 4.750 126.063 121.223 0.151 0.000 2.265 203 L HA 0.345 4.142 4.340 -0.905 0.000 0.288 203 L C 0.192 177.180 176.870 0.196 0.000 1.058 203 L CA -0.413 54.512 54.840 0.143 0.000 0.809 203 L CB 1.179 43.313 42.059 0.126 0.000 1.179 203 L HN 0.654 nan 8.230 nan 0.000 0.429 204 T N -0.201 114.460 114.554 0.177 0.000 2.883 204 T HA 0.782 4.590 4.350 -0.905 0.000 0.296 204 T C -0.681 174.189 174.700 0.284 0.000 1.117 204 T CA -0.739 61.467 62.100 0.177 0.000 1.006 204 T CB 2.105 70.981 68.868 0.013 0.000 1.191 204 T HN 0.371 nan 8.240 nan 0.000 0.508 205 F N -0.730 119.268 119.950 0.081 0.000 2.643 205 F HA 0.697 4.661 4.527 -0.938 0.000 0.314 205 F C -0.682 175.150 175.800 0.054 0.000 1.096 205 F CA -1.355 56.702 58.000 0.095 0.000 0.953 205 F CB 1.388 40.487 39.000 0.165 0.000 1.345 205 F HN 0.571 nan 8.300 nan 0.000 0.468 206 N N 1.636 120.432 118.700 0.160 0.000 2.411 206 N HA 0.079 4.276 4.740 -0.905 0.000 0.259 206 N C 0.330 176.068 175.510 0.380 0.000 1.103 206 N CA -0.085 53.020 53.050 0.092 0.000 0.954 206 N CB 0.291 38.850 38.487 0.121 0.000 1.085 206 N HN 0.677 nan 8.380 nan 0.000 0.485 207 Y N 2.656 123.072 120.300 0.194 0.000 2.403 207 Y HA -0.114 3.902 4.550 -0.890 0.000 0.291 207 Y C 1.408 177.386 175.900 0.129 0.000 1.143 207 Y CA 0.506 58.637 58.100 0.050 0.000 1.257 207 Y CB -0.532 37.881 38.460 -0.079 0.000 0.984 207 Y HN 0.591 nan 8.280 nan 0.000 0.550 208 N N -0.440 118.446 118.700 0.311 0.000 2.725 208 N HA -0.250 3.947 4.740 -0.905 0.000 0.249 208 N C 0.161 175.773 175.510 0.169 0.000 1.103 208 N CA 0.934 54.117 53.050 0.221 0.000 0.707 208 N CB -1.415 37.190 38.487 0.197 0.000 1.043 208 N HN 0.506 nan 8.380 nan 0.000 0.553 209 L N -2.353 118.967 121.223 0.162 0.000 4.232 209 L HA -0.314 3.483 4.340 -0.905 0.000 0.415 209 L C 1.032 177.933 176.870 0.052 0.000 1.168 209 L CA 1.227 56.123 54.840 0.093 0.000 0.966 209 L CB -0.772 41.322 42.059 0.057 0.000 2.052 209 L HN 0.372 nan 8.230 nan 0.000 0.887 210 E N -0.843 119.399 120.200 0.069 0.000 2.447 210 E HA 0.058 3.865 4.350 -0.905 0.000 0.195 210 E C 0.895 177.470 176.600 -0.042 0.000 1.028 210 E CA 0.431 56.840 56.400 0.015 0.000 0.876 210 E CB 0.327 30.045 29.700 0.030 0.000 0.885 210 E HN 0.534 nan 8.360 nan 0.000 0.500 211 C N 3.099 122.369 119.300 -0.051 0.000 2.383 211 C HA 0.221 4.138 4.460 -0.905 0.000 0.350 211 C C 0.714 175.659 174.990 -0.076 0.000 1.173 211 C CA -0.653 58.303 59.018 -0.104 0.000 1.645 211 C CB -1.741 25.917 27.740 -0.137 0.000 2.221 211 C HN 0.202 nan 8.230 nan 0.000 0.528 212 L N 6.969 128.141 121.223 -0.085 0.000 2.462 212 L HA 0.364 4.161 4.340 -0.905 0.000 0.272 212 L C 1.485 178.137 176.870 -0.362 0.000 1.166 212 L CA 1.085 55.837 54.840 -0.148 0.000 0.880 212 L CB 0.093 42.103 42.059 -0.083 0.000 1.142 212 L HN 1.029 nan 8.230 nan 0.000 0.473 213 G N 2.843 111.342 108.800 -0.502 0.000 2.253 213 G HA2 -0.268 3.149 3.960 -0.905 0.000 0.209 213 G HA3 -0.268 3.149 3.960 -0.905 0.000 0.209 213 G C 0.593 175.054 174.900 -0.732 0.000 0.997 213 G CA 0.090 44.554 45.100 -1.059 0.000 0.640 213 G HN 0.695 nan 8.290 nan 0.000 0.496 214 N N 0.862 119.364 118.700 -0.330 0.000 2.276 214 N HA 0.367 4.564 4.740 -0.905 0.000 0.212 214 N C 1.953 177.421 175.510 -0.070 0.000 1.127 214 N CA 0.533 53.530 53.050 -0.088 0.000 0.834 214 N CB 0.224 38.739 38.487 0.047 0.000 1.014 214 N HN 0.395 nan 8.380 nan 0.000 0.491 215 G N 0.752 109.483 108.800 -0.116 0.000 2.470 215 G HA2 -0.223 3.194 3.960 -0.905 0.000 0.220 215 G HA3 -0.223 3.194 3.960 -0.905 0.000 0.220 215 G C 1.302 176.149 174.900 -0.088 0.000 1.121 215 G CA 0.722 45.760 45.100 -0.103 0.000 0.766 215 G HN 0.292 nan 8.290 nan 0.000 0.553 216 K N -0.044 120.320 120.400 -0.060 0.000 2.358 216 K HA 0.104 3.881 4.320 -0.905 0.000 0.200 216 K C 0.149 176.748 176.600 -0.001 0.000 1.030 216 K CA -0.078 56.188 56.287 -0.035 0.000 1.097 216 K CB 0.716 33.200 32.500 -0.027 0.000 0.862 216 K HN 0.059 nan 8.250 nan 0.000 0.534 217 T N 2.026 116.586 114.554 0.010 0.000 2.901 217 T HA 0.091 3.898 4.350 -0.905 0.000 0.301 217 T C 0.201 174.918 174.700 0.029 0.000 1.012 217 T CA -0.213 61.902 62.100 0.026 0.000 1.135 217 T CB 1.493 70.383 68.868 0.035 0.000 0.936 217 T HN -0.197 nan 8.240 nan 0.000 0.539 218 V N 3.327 123.255 119.914 0.024 0.000 2.488 218 V HA 0.109 3.686 4.120 -0.905 0.000 0.277 218 V C 0.943 177.034 176.094 -0.004 0.000 1.046 218 V CA -0.887 61.426 62.300 0.022 0.000 0.986 218 V CB 0.848 32.682 31.823 0.017 0.000 0.989 218 V HN 1.103 nan 8.190 nan 0.000 0.475 219 C N 7.165 126.454 119.300 -0.019 0.000 2.632 219 C HA 0.286 4.203 4.460 -0.905 0.000 0.415 219 C C 1.203 176.176 174.990 -0.028 0.000 1.332 219 C CA -0.494 58.497 59.018 -0.044 0.000 1.874 219 C CB -0.458 27.239 27.740 -0.071 0.000 2.596 219 C HN 0.886 nan 8.230 nan 0.000 0.590 220 K N 4.507 124.891 120.400 -0.027 0.000 2.618 220 K HA 0.100 3.877 4.320 -0.905 0.000 0.207 220 K C 1.249 177.832 176.600 -0.028 0.000 1.058 220 K CA 0.133 56.405 56.287 -0.025 0.000 1.086 220 K CB -0.407 32.079 32.500 -0.024 0.000 0.827 220 K HN 0.941 nan 8.250 nan 0.000 0.481 221 C N -1.060 118.222 119.300 -0.031 0.000 2.432 221 C HA 0.136 4.053 4.460 -0.905 0.000 0.282 221 C C 1.683 176.647 174.990 -0.044 0.000 1.388 221 C CA 0.582 59.571 59.018 -0.049 0.000 1.777 221 C CB -1.053 26.637 27.740 -0.083 0.000 1.882 221 C HN 0.681 nan 8.230 nan 0.000 0.520 222 G N 0.486 109.264 108.800 -0.037 0.000 2.189 222 G HA2 0.016 3.433 3.960 -0.905 0.000 0.267 222 G HA3 0.016 3.433 3.960 -0.905 0.000 0.267 222 G C 0.338 175.217 174.900 -0.035 0.000 0.975 222 G CA 0.504 45.585 45.100 -0.031 0.000 0.644 222 G HN 1.638 nan 8.290 nan 0.000 0.537 223 A N 0.697 123.489 122.820 -0.047 0.000 2.445 223 A HA 0.632 4.409 4.320 -0.905 0.000 0.242 223 A C 0.199 177.759 177.584 -0.041 0.000 1.075 223 A CA -0.113 51.896 52.037 -0.047 0.000 0.777 223 A CB 0.509 19.470 19.000 -0.064 0.000 1.013 223 A HN 0.170 nan 8.150 nan 0.000 0.493 224 P HA -0.112 nan 4.420 nan 0.000 0.223 224 P C 0.429 177.710 177.300 -0.032 0.000 1.151 224 P CA 1.146 64.229 63.100 -0.028 0.000 0.787 224 P CB -0.047 31.640 31.700 -0.021 0.000 0.788 225 N N -0.564 118.112 118.700 -0.040 0.000 2.295 225 N HA -0.019 4.178 4.740 -0.905 0.000 0.221 225 N C -0.112 175.356 175.510 -0.070 0.000 1.129 225 N CA -0.508 52.514 53.050 -0.046 0.000 0.836 225 N CB -1.577 36.886 38.487 -0.040 0.000 1.040 225 N HN -0.027 nan 8.380 nan 0.000 0.494 226 C N 2.140 121.395 119.300 -0.074 0.000 2.590 226 C HA 0.115 4.032 4.460 -0.905 0.000 0.411 226 C C 2.214 177.114 174.990 -0.151 0.000 1.420 226 C CA 0.314 59.269 59.018 -0.104 0.000 1.643 226 C CB -0.838 26.855 27.740 -0.079 0.000 2.528 226 C HN 0.638 nan 8.230 nan 0.000 0.606 227 S N 3.845 119.378 115.700 -0.278 0.000 2.453 227 S HA 0.149 4.076 4.470 -0.905 0.000 0.231 227 S C 1.567 175.937 174.600 -0.384 0.000 1.005 227 S CA 1.213 59.132 58.200 -0.468 0.000 0.949 227 S CB -0.271 62.279 63.200 -1.082 0.000 0.774 227 S HN 2.312 nan 8.310 nan 0.000 0.510 228 G N 0.599 109.242 108.800 -0.262 0.000 2.195 228 G HA2 -0.183 3.234 3.960 -0.905 0.000 0.246 228 G HA3 -0.183 3.234 3.960 -0.905 0.000 0.246 228 G C -0.047 174.866 174.900 0.022 0.000 0.984 228 G CA 0.245 45.306 45.100 -0.065 0.000 0.633 228 G HN 1.028 nan 8.290 nan 0.000 0.525 229 F N -1.805 118.104 119.950 -0.068 0.000 2.675 229 F HA 0.786 4.767 4.527 -0.909 0.000 0.324 229 F C 0.209 175.840 175.800 -0.282 0.000 1.106 229 F CA -2.039 55.884 58.000 -0.128 0.000 0.970 229 F CB 0.741 39.684 39.000 -0.095 0.000 1.385 229 F HN -0.094 nan 8.300 nan 0.000 0.489 230 L N 1.962 123.102 121.223 -0.137 0.000 2.533 230 L HA 0.596 4.393 4.340 -0.905 0.000 0.239 230 L C 0.231 176.814 176.870 -0.479 0.000 1.376 230 L CA 0.109 54.480 54.840 -0.782 0.000 1.240 230 L CB -1.217 40.556 42.059 -0.476 0.000 1.487 230 L HN 0.977 nan 8.230 nan 0.000 0.419 231 G N 0.000 108.640 108.800 -0.266 0.000 5.446 231 G HA2 0.000 3.417 3.960 -0.905 0.000 0.244 231 G HA3 0.000 3.417 3.960 -0.905 0.000 0.244 231 G CA 0.000 45.191 45.100 0.151 0.000 0.502 231 G HN 0.000 nan 8.290 nan 0.000 0.925