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 3ab7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRILLATDGS PQARGAEALA EWLAYKLSAP LTVLFVVDTR LXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXELERALAL RGEAVLERVR QSALAAGVAV EAVLEEGVPH DATA SEQUENCE EAILRRARAA DLLVLGRSXX XXXDGFGGLG STADRVLRAS PVPVLLAPGE DATA SEQUENCE PVELEGALLG YDASESAVRA LHALAPLARA LGLGVRVVSV HEDPARAEAW DATA SEQUENCE ALEAEAYLRD HGVEASALVL GGDAADHLLR LQGPGDLLAL GAPVRRLVFG DATA SEQUENCE STAERVIRNA QGPVLTAR 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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 R N 4.841 125.346 120.500 0.009 0.000 2.338 2 R HA 0.796 5.134 4.340 -0.003 0.000 0.317 2 R C -1.595 174.715 176.300 0.017 0.000 0.968 2 R CA -0.154 55.953 56.100 0.012 0.000 0.849 2 R CB 0.763 31.070 30.300 0.012 0.000 1.128 2 R HN 0.710 nan 8.270 nan 0.000 0.448 3 I N 5.037 125.620 120.570 0.021 0.000 2.392 3 I HA 0.316 4.484 4.170 -0.003 0.000 0.295 3 I C -0.760 175.376 176.117 0.032 0.000 0.985 3 I CA -1.213 60.105 61.300 0.029 0.000 1.221 3 I CB 1.617 39.638 38.000 0.035 0.000 1.366 3 I HN 0.484 nan 8.210 nan 0.000 0.467 4 L N 7.889 129.131 121.223 0.033 0.000 2.325 4 L HA 0.544 4.882 4.340 -0.003 0.000 0.281 4 L C -1.190 175.703 176.870 0.038 0.000 1.004 4 L CA -0.556 54.303 54.840 0.033 0.000 0.823 4 L CB 1.489 43.563 42.059 0.025 0.000 1.236 4 L HN 0.492 nan 8.230 nan 0.000 0.415 5 L N 5.710 126.959 121.223 0.044 0.000 2.287 5 L HA 0.879 5.217 4.340 -0.003 0.000 0.287 5 L C -0.578 176.319 176.870 0.045 0.000 1.022 5 L CA -0.257 54.613 54.840 0.049 0.000 0.814 5 L CB 1.291 43.385 42.059 0.059 0.000 1.217 5 L HN 0.756 nan 8.230 nan 0.000 0.420 6 A N 3.612 126.452 122.820 0.035 0.000 2.267 6 A HA 0.676 4.995 4.320 -0.003 0.000 0.315 6 A C -0.196 177.398 177.584 0.017 0.000 1.297 6 A CA -0.329 51.718 52.037 0.017 0.000 0.865 6 A CB 0.615 19.615 19.000 -0.000 0.000 1.165 6 A HN 0.741 nan 8.150 nan 0.000 0.513 7 T N 0.839 115.413 114.554 0.033 0.000 2.863 7 T HA 0.471 4.820 4.350 -0.003 0.000 0.285 7 T C -0.390 174.324 174.700 0.025 0.000 1.009 7 T CA -0.299 61.832 62.100 0.052 0.000 0.989 7 T CB 1.105 70.037 68.868 0.106 0.000 1.004 7 T HN 0.629 nan 8.240 nan 0.000 0.455 8 D N 2.077 122.483 120.400 0.009 0.000 2.587 8 D HA 0.249 4.887 4.640 -0.003 0.000 0.233 8 D C 1.519 177.957 176.300 0.229 0.000 1.213 8 D CA 0.323 54.307 54.000 -0.027 0.000 0.827 8 D CB -0.530 40.227 40.800 -0.072 0.000 1.006 8 D HN 0.953 nan 8.370 nan 0.000 0.490 9 G N 0.915 109.889 108.800 0.291 0.000 2.494 9 G HA2 -0.409 3.549 3.960 -0.003 0.000 0.252 9 G HA3 -0.409 3.549 3.960 -0.003 0.000 0.252 9 G C 0.724 175.698 174.900 0.123 0.000 1.025 9 G CA 1.165 46.397 45.100 0.220 0.000 0.638 9 G HN 0.989 nan 8.290 nan 0.000 0.544 10 S N 1.069 116.833 115.700 0.106 0.000 2.563 10 S HA 0.331 4.799 4.470 -0.003 0.000 0.269 10 S C -0.726 173.904 174.600 0.050 0.000 1.364 10 S CA 0.144 58.384 58.200 0.067 0.000 1.010 10 S CB 1.085 64.317 63.200 0.052 0.000 0.877 10 S HN 0.146 nan 8.310 nan 0.000 0.549 11 P HA 0.010 nan 4.420 nan 0.000 0.221 11 P C 1.146 178.460 177.300 0.023 0.000 1.150 11 P CA 0.845 63.961 63.100 0.026 0.000 0.800 11 P CB 0.006 31.718 31.700 0.020 0.000 0.787 12 Q N -0.550 119.264 119.800 0.024 0.000 2.230 12 Q HA 0.023 4.361 4.340 -0.003 0.000 0.202 12 Q C 2.009 178.023 176.000 0.024 0.000 0.963 12 Q CA 1.464 57.279 55.803 0.020 0.000 0.866 12 Q CB -1.129 27.620 28.738 0.019 0.000 0.931 12 Q HN 0.173 nan 8.270 nan 0.000 0.452 13 A N 0.442 123.281 122.820 0.032 0.000 2.218 13 A HA 0.107 4.425 4.320 -0.003 0.000 0.209 13 A C 2.263 179.870 177.584 0.038 0.000 1.168 13 A CA 0.847 52.906 52.037 0.037 0.000 0.804 13 A CB -0.582 18.446 19.000 0.046 0.000 0.834 13 A HN 0.306 nan 8.150 nan 0.000 0.482 14 R N -0.283 120.237 120.500 0.032 0.000 2.139 14 R HA -0.097 4.241 4.340 -0.003 0.000 0.243 14 R C 2.336 178.650 176.300 0.023 0.000 1.145 14 R CA 2.253 58.370 56.100 0.028 0.000 0.976 14 R CB -1.972 28.339 30.300 0.019 0.000 0.866 14 R HN 0.680 nan 8.270 nan 0.000 0.449 15 G N -0.014 108.797 108.800 0.018 0.000 2.414 15 G HA2 0.024 3.983 3.960 -0.003 0.000 0.215 15 G HA3 0.024 3.983 3.960 -0.003 0.000 0.215 15 G C 2.040 176.957 174.900 0.028 0.000 1.188 15 G CA 1.524 46.632 45.100 0.013 0.000 0.783 15 G HN 0.848 nan 8.290 nan 0.000 0.537 16 A N 1.238 124.080 122.820 0.037 0.000 1.883 16 A HA -0.090 4.228 4.320 -0.003 0.000 0.217 16 A C 2.176 179.796 177.584 0.061 0.000 1.186 16 A CA 2.076 54.143 52.037 0.050 0.000 0.624 16 A CB -0.535 18.493 19.000 0.047 0.000 0.822 16 A HN 0.498 nan 8.150 nan 0.000 0.444 17 E N -0.098 120.135 120.200 0.056 0.000 2.085 17 E HA -0.157 4.192 4.350 -0.003 0.000 0.194 17 E C 2.285 178.927 176.600 0.069 0.000 0.994 17 E CA 1.089 57.527 56.400 0.062 0.000 0.801 17 E CB -0.362 29.372 29.700 0.057 0.000 0.743 17 E HN 0.630 nan 8.360 nan 0.000 0.453 18 A N 1.415 124.270 122.820 0.057 0.000 1.898 18 A HA -0.138 4.180 4.320 -0.003 0.000 0.216 18 A C 2.197 179.848 177.584 0.111 0.000 1.181 18 A CA 0.982 53.056 52.037 0.062 0.000 0.620 18 A CB -0.504 18.508 19.000 0.021 0.000 0.819 18 A HN 0.213 nan 8.150 nan 0.000 0.442 19 L N -0.378 120.906 121.223 0.102 0.000 2.131 19 L HA -0.018 4.321 4.340 -0.003 0.000 0.210 19 L C 2.551 179.559 176.870 0.229 0.000 1.092 19 L CA 1.899 56.837 54.840 0.165 0.000 0.759 19 L CB -0.630 41.494 42.059 0.108 0.000 0.903 19 L HN 0.343 nan 8.230 nan 0.000 0.435 20 A N -1.051 121.863 122.820 0.157 0.000 1.897 20 A HA -0.192 4.127 4.320 -0.003 0.000 0.215 20 A C 2.324 179.997 177.584 0.147 0.000 1.181 20 A CA 1.393 53.512 52.037 0.136 0.000 0.620 20 A CB -0.599 18.458 19.000 0.096 0.000 0.821 20 A HN 0.552 nan 8.150 nan 0.000 0.443 21 E N -1.547 118.743 120.200 0.150 0.000 2.110 21 E HA -0.240 4.109 4.350 -0.003 0.000 0.193 21 E C 1.800 178.525 176.600 0.208 0.000 0.988 21 E CA 1.341 57.825 56.400 0.140 0.000 0.804 21 E CB -0.250 29.512 29.700 0.102 0.000 0.745 21 E HN 0.765 nan 8.360 nan 0.000 0.458 22 W N 1.237 122.576 121.300 0.066 0.000 2.379 22 W HA -0.126 4.533 4.660 -0.002 0.000 0.307 22 W C 1.911 178.524 176.519 0.156 0.000 1.200 22 W CA 1.301 58.713 57.345 0.112 0.000 1.297 22 W CB -0.455 29.048 29.460 0.073 0.000 1.140 22 W HN 0.033 nan 8.180 nan 0.000 0.507 23 L N 0.447 121.776 121.223 0.177 0.000 2.012 23 L HA -0.243 4.095 4.340 -0.003 0.000 0.210 23 L C 2.710 179.534 176.870 -0.078 0.000 1.073 23 L CA 1.695 56.517 54.840 -0.030 0.000 0.748 23 L CB -1.372 40.749 42.059 0.103 0.000 0.891 23 L HN 0.099 nan 8.230 nan 0.000 0.431 24 A N -1.019 121.813 122.820 0.020 0.000 1.940 24 A HA -0.296 4.022 4.320 -0.003 0.000 0.219 24 A C 2.153 179.739 177.584 0.004 0.000 1.176 24 A CA 1.705 53.752 52.037 0.016 0.000 0.631 24 A CB -0.864 18.170 19.000 0.056 0.000 0.814 24 A HN 0.491 nan 8.150 nan 0.000 0.446 25 Y N 0.622 120.844 120.300 -0.130 0.000 2.089 25 Y HA -0.171 4.377 4.550 -0.002 0.000 0.282 25 Y C 2.305 178.063 175.900 -0.236 0.000 1.139 25 Y CA 2.101 60.109 58.100 -0.154 0.000 1.123 25 Y CB -0.186 38.191 38.460 -0.139 0.000 0.980 25 Y HN 0.114 nan 8.280 nan 0.000 0.493 26 K N -0.018 120.114 120.400 -0.448 0.000 1.973 26 K HA -0.150 4.169 4.320 -0.003 0.000 0.212 26 K C 1.961 178.343 176.600 -0.364 0.000 1.047 26 K CA 1.548 57.503 56.287 -0.553 0.000 0.937 26 K CB -1.045 31.000 32.500 -0.758 0.000 0.721 26 K HN 0.293 nan 8.250 nan 0.000 0.440 27 L N 1.772 122.833 121.223 -0.269 0.000 2.447 27 L HA -0.069 4.269 4.340 -0.003 0.000 0.225 27 L C 0.463 177.249 176.870 -0.140 0.000 1.148 27 L CA 1.018 55.758 54.840 -0.167 0.000 0.808 27 L CB -0.822 41.171 42.059 -0.109 0.000 0.928 27 L HN 0.165 nan 8.230 nan 0.000 0.448 28 S N -0.857 114.745 115.700 -0.163 0.000 3.697 28 S HA -0.124 4.345 4.470 -0.003 0.000 0.388 28 S C 0.327 174.886 174.600 -0.068 0.000 0.941 28 S CA 0.403 58.529 58.200 -0.123 0.000 1.247 28 S CB -1.333 61.790 63.200 -0.129 0.000 0.904 28 S HN 0.634 nan 8.310 nan 0.000 0.518 29 A N 1.651 124.442 122.820 -0.048 0.000 2.380 29 A HA 0.895 5.214 4.320 -0.003 0.000 0.315 29 A C -2.440 175.142 177.584 -0.003 0.000 1.101 29 A CA -1.917 50.106 52.037 -0.023 0.000 0.771 29 A CB 1.153 20.140 19.000 -0.021 0.000 1.287 29 A HN 0.229 nan 8.150 nan 0.000 0.436 30 P HA 0.375 nan 4.420 nan 0.000 0.272 30 P C -1.044 176.268 177.300 0.020 0.000 1.223 30 P CA -0.079 63.029 63.100 0.013 0.000 0.784 30 P CB 0.943 32.649 31.700 0.010 0.000 0.923 31 L N 1.517 122.757 121.223 0.028 0.000 2.410 31 L HA 0.526 4.864 4.340 -0.003 0.000 0.270 31 L C -0.814 176.076 176.870 0.034 0.000 0.983 31 L CA -0.015 54.845 54.840 0.035 0.000 0.822 31 L CB 2.043 44.129 42.059 0.045 0.000 1.285 31 L HN 0.217 nan 8.230 nan 0.000 0.409 32 T N 4.577 119.152 114.554 0.034 0.000 2.770 32 T HA 0.612 4.960 4.350 -0.003 0.000 0.283 32 T C -0.685 174.040 174.700 0.043 0.000 0.988 32 T CA -0.336 61.785 62.100 0.035 0.000 0.957 32 T CB 1.248 70.133 68.868 0.029 0.000 0.930 32 T HN 0.396 nan 8.240 nan 0.000 0.443 33 V N 5.049 124.992 119.914 0.049 0.000 2.398 33 V HA 0.572 4.690 4.120 -0.003 0.000 0.286 33 V C -0.364 175.775 176.094 0.074 0.000 1.026 33 V CA -0.897 61.440 62.300 0.063 0.000 0.868 33 V CB 1.306 33.170 31.823 0.068 0.000 0.982 33 V HN 0.695 nan 8.190 nan 0.000 0.443 34 L N 5.651 126.920 121.223 0.077 0.000 2.356 34 L HA 0.713 5.051 4.340 -0.003 0.000 0.277 34 L C -1.235 175.702 176.870 0.112 0.000 0.996 34 L CA -0.210 54.680 54.840 0.083 0.000 0.822 34 L CB 1.506 43.590 42.059 0.041 0.000 1.256 34 L HN 0.552 nan 8.230 nan 0.000 0.413 35 F N 5.352 125.309 119.950 0.012 0.000 2.482 35 F HA 0.732 5.257 4.527 -0.003 0.000 0.331 35 F C -0.986 174.819 175.800 0.009 0.000 1.115 35 F CA -0.602 57.405 58.000 0.013 0.000 0.955 35 F CB 1.789 40.795 39.000 0.012 0.000 1.136 35 F HN 0.219 nan 8.300 nan 0.000 0.452 36 V N 6.883 126.517 119.914 -0.466 0.000 2.326 36 V HA 0.223 4.342 4.120 -0.003 0.000 0.281 36 V C -0.522 175.434 176.094 -0.230 0.000 1.015 36 V CA -0.953 61.219 62.300 -0.214 0.000 0.823 36 V CB 1.105 32.819 31.823 -0.181 0.000 1.009 36 V HN 0.578 nan 8.190 nan 0.000 0.436 37 V N 3.936 123.899 119.914 0.082 0.000 2.425 37 V HA 0.030 4.148 4.120 -0.003 0.000 0.276 37 V C 0.834 176.951 176.094 0.039 0.000 1.017 37 V CA 0.061 62.459 62.300 0.163 0.000 1.062 37 V CB 0.426 32.364 31.823 0.193 0.000 0.997 37 V HN 0.845 nan 8.190 nan 0.000 0.476 38 D N 4.901 125.305 120.400 0.008 0.000 2.398 38 D HA -0.006 4.633 4.640 -0.003 0.000 0.250 38 D C 1.675 177.986 176.300 0.019 0.000 1.287 38 D CA 0.534 54.531 54.000 -0.005 0.000 0.992 38 D CB 1.097 41.891 40.800 -0.010 0.000 1.071 38 D HN 0.799 nan 8.370 nan 0.000 0.514 39 T N 1.711 116.274 114.554 0.015 0.000 2.737 39 T HA -0.245 4.103 4.350 -0.003 0.000 0.269 39 T C 1.858 176.567 174.700 0.016 0.000 1.040 39 T CA 0.858 62.969 62.100 0.018 0.000 1.142 39 T CB -0.020 68.854 68.868 0.010 0.000 0.861 39 T HN 0.362 nan 8.240 nan 0.000 0.456 40 R N 1.046 121.553 120.500 0.011 0.000 2.143 40 R HA -0.026 4.312 4.340 -0.003 0.000 0.239 40 R C 1.454 177.764 176.300 0.017 0.000 1.126 40 R CA 1.196 57.304 56.100 0.014 0.000 0.927 40 R CB -1.319 28.991 30.300 0.016 0.000 0.860 40 R HN 0.395 nan 8.270 nan 0.000 0.433 64 L N 0.116 121.347 121.223 0.012 0.000 2.478 64 L HA 0.546 4.885 4.340 -0.003 0.000 0.223 64 L C 2.634 179.515 176.870 0.018 0.000 1.140 64 L CA 2.921 57.770 54.840 0.013 0.000 0.842 64 L CB -2.212 39.856 42.059 0.014 0.000 0.953 64 L HN 1.283 nan 8.230 nan 0.000 0.452 65 E N 0.548 120.760 120.200 0.020 0.000 2.130 65 E HA -0.294 4.054 4.350 -0.003 0.000 0.196 65 E C 2.510 179.126 176.600 0.026 0.000 0.998 65 E CA 2.648 59.064 56.400 0.026 0.000 0.806 65 E CB -1.201 28.514 29.700 0.024 0.000 0.738 65 E HN 0.941 nan 8.360 nan 0.000 0.459 66 R N 0.085 120.595 120.500 0.016 0.000 2.200 66 R HA 0.315 4.653 4.340 -0.003 0.000 0.234 66 R C 2.708 179.011 176.300 0.006 0.000 1.127 66 R CA 2.075 58.180 56.100 0.010 0.000 0.989 66 R CB -1.239 29.064 30.300 0.005 0.000 0.869 66 R HN 0.875 nan 8.270 nan 0.000 0.459 67 A N 0.586 123.413 122.820 0.012 0.000 1.874 67 A HA 0.180 4.498 4.320 -0.003 0.000 0.214 67 A C 2.401 179.995 177.584 0.017 0.000 1.189 67 A CA 1.117 53.160 52.037 0.010 0.000 0.615 67 A CB -0.067 18.941 19.000 0.014 0.000 0.830 67 A HN 0.426 nan 8.150 nan 0.000 0.443 68 L N -0.764 120.483 121.223 0.040 0.000 2.141 68 L HA -0.133 4.206 4.340 -0.003 0.000 0.209 68 L C 2.876 179.793 176.870 0.078 0.000 1.094 68 L CA 1.008 55.895 54.840 0.080 0.000 0.763 68 L CB -0.432 41.685 42.059 0.098 0.000 0.908 68 L HN 0.444 nan 8.230 nan 0.000 0.437 69 A N -0.091 122.755 122.820 0.043 0.000 2.072 69 A HA 0.107 4.426 4.320 -0.003 0.000 0.216 69 A C 2.464 180.017 177.584 -0.053 0.000 1.156 69 A CA 1.136 53.183 52.037 0.017 0.000 0.701 69 A CB -0.732 18.284 19.000 0.027 0.000 0.816 69 A HN 0.243 nan 8.150 nan 0.000 0.458 70 L N 0.060 121.254 121.223 -0.047 0.000 2.056 70 L HA 0.005 4.344 4.340 -0.003 0.000 0.207 70 L C 2.640 179.438 176.870 -0.119 0.000 1.078 70 L CA 2.654 57.455 54.840 -0.065 0.000 0.749 70 L CB -1.597 40.438 42.059 -0.040 0.000 0.901 70 L HN 0.621 nan 8.230 nan 0.000 0.433 71 R N -0.233 120.184 120.500 -0.138 0.000 2.092 71 R HA -0.058 4.280 4.340 -0.003 0.000 0.231 71 R C 2.532 178.556 176.300 -0.461 0.000 1.119 71 R CA 1.581 57.558 56.100 -0.204 0.000 0.970 71 R CB -0.808 29.422 30.300 -0.118 0.000 0.864 71 R HN 0.540 nan 8.270 nan 0.000 0.440 72 G N 0.987 109.351 108.800 -0.727 0.000 2.476 72 G HA2 -0.284 3.675 3.960 -0.003 0.000 0.218 72 G HA3 -0.284 3.675 3.960 -0.003 0.000 0.218 72 G C 1.117 175.585 174.900 -0.720 0.000 1.164 72 G CA 0.944 45.121 45.100 -1.539 0.000 0.768 72 G HN 0.424 nan 8.290 nan 0.000 0.560 73 E N 0.817 120.806 120.200 -0.352 0.000 2.077 73 E HA -0.118 4.231 4.350 -0.003 0.000 0.193 73 E C 2.972 179.472 176.600 -0.167 0.000 0.989 73 E CA 0.920 57.209 56.400 -0.184 0.000 0.800 73 E CB -0.297 29.337 29.700 -0.110 0.000 0.746 73 E HN 0.420 nan 8.360 nan 0.000 0.452 74 A N 1.500 124.209 122.820 -0.185 0.000 1.858 74 A HA -0.156 4.163 4.320 -0.003 0.000 0.216 74 A C 2.639 180.146 177.584 -0.127 0.000 1.190 74 A CA 1.560 53.519 52.037 -0.130 0.000 0.617 74 A CB -0.916 18.015 19.000 -0.115 0.000 0.827 74 A HN 0.118 nan 8.150 nan 0.000 0.443 75 V N 0.434 120.229 119.914 -0.198 0.000 2.324 75 V HA -0.320 3.798 4.120 -0.003 0.000 0.250 75 V C 2.575 178.634 176.094 -0.059 0.000 1.060 75 V CA 2.118 64.344 62.300 -0.124 0.000 1.042 75 V CB -0.977 30.744 31.823 -0.170 0.000 0.650 75 V HN 0.555 nan 8.190 nan 0.000 0.450 76 L N -0.622 120.547 121.223 -0.090 0.000 1.994 76 L HA -0.140 4.198 4.340 -0.003 0.000 0.208 76 L C 2.787 179.650 176.870 -0.012 0.000 1.071 76 L CA 1.524 56.353 54.840 -0.017 0.000 0.745 76 L CB -0.755 41.293 42.059 -0.019 0.000 0.892 76 L HN 0.276 nan 8.230 nan 0.000 0.431 77 E N 0.053 120.234 120.200 -0.031 0.000 2.110 77 E HA -0.228 4.120 4.350 -0.003 0.000 0.193 77 E C 2.115 178.708 176.600 -0.011 0.000 0.988 77 E CA 0.963 57.352 56.400 -0.019 0.000 0.804 77 E CB -0.183 29.502 29.700 -0.026 0.000 0.745 77 E HN 0.356 nan 8.360 nan 0.000 0.458 78 R N 0.557 121.047 120.500 -0.016 0.000 2.088 78 R HA -0.131 4.207 4.340 -0.003 0.000 0.232 78 R C 2.337 178.640 176.300 0.006 0.000 1.136 78 R CA 1.831 57.927 56.100 -0.007 0.000 0.926 78 R CB -0.335 29.960 30.300 -0.009 0.000 0.837 78 R HN -0.003 nan 8.270 nan 0.000 0.429 79 V N 1.434 121.358 119.914 0.016 0.000 2.295 79 V HA -0.266 3.852 4.120 -0.003 0.000 0.246 79 V C 2.643 178.752 176.094 0.026 0.000 1.049 79 V CA 2.282 64.599 62.300 0.029 0.000 1.024 79 V CB -0.803 31.048 31.823 0.047 0.000 0.648 79 V HN 0.462 nan 8.190 nan 0.000 0.447 80 R N 0.028 120.542 120.500 0.022 0.000 2.096 80 R HA -0.277 4.061 4.340 -0.003 0.000 0.240 80 R C 2.325 178.634 176.300 0.016 0.000 1.139 80 R CA 2.390 58.503 56.100 0.021 0.000 0.952 80 R CB -0.264 30.046 30.300 0.016 0.000 0.854 80 R HN 0.587 nan 8.270 nan 0.000 0.436 81 Q N -0.557 119.249 119.800 0.010 0.000 2.245 81 Q HA -0.053 4.286 4.340 -0.003 0.000 0.201 81 Q C 2.146 178.149 176.000 0.006 0.000 0.955 81 Q CA 1.346 57.153 55.803 0.007 0.000 0.870 81 Q CB 0.133 28.872 28.738 0.002 0.000 0.945 81 Q HN 0.296 nan 8.270 nan 0.000 0.461 82 S N 0.106 115.810 115.700 0.006 0.000 2.399 82 S HA -0.162 4.307 4.470 -0.003 0.000 0.231 82 S C 1.823 176.424 174.600 0.002 0.000 1.022 82 S CA 1.164 59.365 58.200 0.003 0.000 0.983 82 S CB -0.066 63.139 63.200 0.008 0.000 0.803 82 S HN 0.462 nan 8.310 nan 0.000 0.480 83 A N 1.104 123.932 122.820 0.014 0.000 1.878 83 A HA 0.281 4.600 4.320 -0.003 0.000 0.213 83 A C 2.146 179.743 177.584 0.021 0.000 1.192 83 A CA 0.745 52.794 52.037 0.021 0.000 0.619 83 A CB -0.772 18.250 19.000 0.036 0.000 0.837 83 A HN 0.516 nan 8.150 nan 0.000 0.446 84 L N -0.316 120.919 121.223 0.020 0.000 2.051 84 L HA -0.299 4.039 4.340 -0.003 0.000 0.214 84 L C 3.078 179.959 176.870 0.017 0.000 1.076 84 L CA 1.349 56.201 54.840 0.021 0.000 0.758 84 L CB -0.488 41.581 42.059 0.015 0.000 0.890 84 L HN 0.473 nan 8.230 nan 0.000 0.433 85 A N -0.248 122.576 122.820 0.007 0.000 1.873 85 A HA -0.127 4.191 4.320 -0.003 0.000 0.215 85 A C 2.415 179.993 177.584 -0.009 0.000 1.186 85 A CA 1.503 53.539 52.037 -0.000 0.000 0.616 85 A CB -0.747 18.248 19.000 -0.008 0.000 0.823 85 A HN 0.402 nan 8.150 nan 0.000 0.442 86 A N -1.558 121.245 122.820 -0.030 0.000 2.225 86 A HA 0.326 4.644 4.320 -0.003 0.000 0.215 86 A C 1.844 179.431 177.584 0.005 0.000 1.164 86 A CA 1.468 53.449 52.037 -0.092 0.000 0.710 86 A CB -1.216 17.704 19.000 -0.133 0.000 0.780 86 A HN 2.041 nan 8.150 nan 0.000 0.473 87 G N -2.028 106.809 108.800 0.061 0.000 2.149 87 G HA2 -0.153 3.806 3.960 -0.003 0.000 0.235 87 G HA3 -0.153 3.806 3.960 -0.003 0.000 0.235 87 G C -0.007 174.972 174.900 0.133 0.000 1.018 87 G CA 0.119 45.287 45.100 0.114 0.000 0.728 87 G HN 0.843 nan 8.290 nan 0.000 0.508 88 V N 0.958 120.934 119.914 0.104 0.000 2.370 88 V HA 0.714 4.832 4.120 -0.003 0.000 0.279 88 V C 1.014 177.141 176.094 0.056 0.000 1.029 88 V CA -0.350 62.006 62.300 0.094 0.000 0.870 88 V CB 1.457 33.339 31.823 0.097 0.000 0.984 88 V HN 1.207 nan 8.190 nan 0.000 0.451 89 A N 5.269 128.115 122.820 0.042 0.000 2.526 89 A HA 0.440 4.758 4.320 -0.003 0.000 0.267 89 A C -0.150 177.452 177.584 0.030 0.000 1.095 89 A CA 0.447 52.502 52.037 0.029 0.000 0.775 89 A CB 0.083 19.094 19.000 0.019 0.000 1.036 89 A HN 0.987 nan 8.150 nan 0.000 0.510 90 V N 3.047 122.978 119.914 0.029 0.000 3.001 90 V HA 0.861 4.980 4.120 -0.003 0.000 0.314 90 V C -0.847 175.262 176.094 0.025 0.000 1.099 90 V CA -0.404 61.913 62.300 0.030 0.000 0.989 90 V CB 2.254 34.096 31.823 0.033 0.000 1.040 90 V HN 1.095 nan 8.190 nan 0.000 0.434 91 E N 4.293 124.509 120.200 0.027 0.000 2.291 91 E HA 0.801 5.150 4.350 -0.003 0.000 0.276 91 E C -1.075 175.543 176.600 0.030 0.000 0.896 91 E CA -0.701 55.713 56.400 0.025 0.000 0.774 91 E CB 1.898 31.612 29.700 0.022 0.000 1.227 91 E HN 1.021 nan 8.360 nan 0.000 0.413 92 A N 2.648 125.486 122.820 0.029 0.000 2.312 92 A HA 0.691 5.009 4.320 -0.003 0.000 0.326 92 A C -0.698 176.910 177.584 0.040 0.000 1.172 92 A CA -0.760 51.300 52.037 0.037 0.000 0.821 92 A CB 1.285 20.303 19.000 0.030 0.000 1.166 92 A HN 0.457 nan 8.150 nan 0.000 0.493 93 V N 3.161 123.108 119.914 0.055 0.000 2.569 93 V HA 0.371 4.489 4.120 -0.003 0.000 0.301 93 V C -0.847 175.297 176.094 0.084 0.000 1.044 93 V CA -0.432 61.901 62.300 0.055 0.000 0.874 93 V CB 1.350 33.200 31.823 0.045 0.000 1.002 93 V HN 0.852 nan 8.190 nan 0.000 0.424 94 L N 4.303 125.572 121.223 0.076 0.000 2.322 94 L HA 0.761 5.099 4.340 -0.003 0.000 0.279 94 L C -0.178 176.744 176.870 0.087 0.000 1.036 94 L CA 0.606 55.511 54.840 0.108 0.000 0.807 94 L CB 1.448 43.550 42.059 0.073 0.000 1.226 94 L HN 0.817 nan 8.230 nan 0.000 0.433 95 E N 1.632 121.897 120.200 0.108 0.000 2.430 95 E HA 0.696 5.044 4.350 -0.003 0.000 0.279 95 E C -1.575 175.063 176.600 0.064 0.000 1.003 95 E CA -0.491 55.946 56.400 0.061 0.000 0.801 95 E CB 1.957 31.675 29.700 0.031 0.000 1.313 95 E HN 0.626 nan 8.360 nan 0.000 0.459 96 E N -0.087 120.133 120.200 0.034 0.000 2.272 96 E HA 0.735 5.083 4.350 -0.003 0.000 0.269 96 E C -0.033 176.566 176.600 -0.001 0.000 0.877 96 E CA -0.309 56.108 56.400 0.028 0.000 0.755 96 E CB 1.872 31.592 29.700 0.034 0.000 1.192 96 E HN 0.902 nan 8.360 nan 0.000 0.422 97 G N -0.849 107.943 108.800 -0.013 0.000 2.302 97 G HA2 0.313 4.272 3.960 -0.003 0.000 0.276 97 G HA3 0.313 4.272 3.960 -0.003 0.000 0.276 97 G C -0.706 174.160 174.900 -0.056 0.000 1.316 97 G CA -0.144 44.937 45.100 -0.033 0.000 0.988 97 G HN 1.298 nan 8.290 nan 0.000 0.479 98 V N 2.642 122.503 119.914 -0.090 0.000 2.450 98 V HA 0.183 4.301 4.120 -0.003 0.000 0.281 98 V C -0.610 175.378 176.094 -0.177 0.000 1.019 98 V CA 0.221 62.444 62.300 -0.130 0.000 1.062 98 V CB 0.951 32.648 31.823 -0.210 0.000 0.979 98 V HN 0.578 nan 8.190 nan 0.000 0.477 99 P HA -0.260 nan 4.420 nan 0.000 0.214 99 P C 1.724 178.980 177.300 -0.073 0.000 1.172 99 P CA 2.080 65.130 63.100 -0.082 0.000 0.925 99 P CB -0.154 31.519 31.700 -0.045 0.000 0.793 100 H N -0.550 118.495 119.070 -0.041 0.000 2.457 100 H HA -0.077 4.478 4.556 -0.003 0.000 0.297 100 H C 1.660 176.971 175.328 -0.028 0.000 1.092 100 H CA 1.458 57.486 56.048 -0.033 0.000 1.309 100 H CB -0.823 28.922 29.762 -0.029 0.000 1.382 100 H HN 0.240 nan 8.280 nan 0.000 0.535 101 E N 0.931 120.775 120.200 -0.593 0.000 2.047 101 E HA -0.025 4.323 4.350 -0.003 0.000 0.191 101 E C 2.561 179.065 176.600 -0.159 0.000 0.987 101 E CA 1.074 57.254 56.400 -0.367 0.000 0.799 101 E CB 0.003 29.476 29.700 -0.379 0.000 0.752 101 E HN 0.582 nan 8.360 nan 0.000 0.449 102 A N 0.700 123.438 122.820 -0.137 0.000 1.897 102 A HA -0.122 4.197 4.320 -0.003 0.000 0.215 102 A C 2.107 179.665 177.584 -0.044 0.000 1.181 102 A CA 0.854 52.848 52.037 -0.073 0.000 0.620 102 A CB -0.497 18.465 19.000 -0.063 0.000 0.821 102 A HN 0.166 nan 8.150 nan 0.000 0.443 103 I N -0.260 120.286 120.570 -0.039 0.000 2.163 103 I HA -0.274 3.894 4.170 -0.003 0.000 0.243 103 I C 2.330 178.445 176.117 -0.003 0.000 1.085 103 I CA 1.219 62.511 61.300 -0.012 0.000 1.347 103 I CB -0.349 37.653 38.000 0.004 0.000 1.044 103 I HN 0.273 nan 8.210 nan 0.000 0.408 104 L N 0.188 121.411 121.223 -0.001 0.000 2.131 104 L HA -0.192 4.146 4.340 -0.003 0.000 0.210 104 L C 2.748 179.614 176.870 -0.006 0.000 1.092 104 L CA 1.149 55.992 54.840 0.004 0.000 0.759 104 L CB -0.483 41.587 42.059 0.019 0.000 0.903 104 L HN 0.241 nan 8.230 nan 0.000 0.435 105 R N -0.156 120.335 120.500 -0.016 0.000 2.062 105 R HA -0.088 4.250 4.340 -0.003 0.000 0.229 105 R C 2.479 178.775 176.300 -0.007 0.000 1.128 105 R CA 0.856 56.947 56.100 -0.014 0.000 0.960 105 R CB 0.008 30.295 30.300 -0.022 0.000 0.855 105 R HN 0.121 nan 8.270 nan 0.000 0.432 106 R N 0.364 120.860 120.500 -0.006 0.000 2.120 106 R HA -0.038 4.300 4.340 -0.003 0.000 0.234 106 R C 2.088 178.391 176.300 0.005 0.000 1.123 106 R CA 1.208 57.309 56.100 0.001 0.000 0.975 106 R CB -0.577 29.725 30.300 0.003 0.000 0.866 106 R HN 0.343 nan 8.270 nan 0.000 0.446 107 A N 1.267 124.090 122.820 0.004 0.000 1.978 107 A HA -0.168 4.151 4.320 -0.003 0.000 0.220 107 A C 2.104 179.691 177.584 0.005 0.000 1.170 107 A CA 1.104 53.145 52.037 0.006 0.000 0.636 107 A CB -0.371 18.632 19.000 0.006 0.000 0.810 107 A HN 0.253 nan 8.150 nan 0.000 0.448 108 R N -0.584 119.917 120.500 0.003 0.000 2.193 108 R HA -0.052 4.286 4.340 -0.003 0.000 0.229 108 R C 1.759 178.062 176.300 0.005 0.000 1.110 108 R CA 1.011 57.112 56.100 0.002 0.000 0.988 108 R CB -0.330 29.970 30.300 0.000 0.000 0.871 108 R HN 0.476 nan 8.270 nan 0.000 0.458 109 A N 0.308 123.132 122.820 0.006 0.000 2.337 109 A HA 0.453 4.771 4.320 -0.003 0.000 0.227 109 A C 0.474 178.064 177.584 0.010 0.000 1.259 109 A CA 0.125 52.166 52.037 0.007 0.000 0.870 109 A CB 0.219 19.224 19.000 0.007 0.000 0.927 109 A HN 0.267 nan 8.150 nan 0.000 0.497 110 A N -1.102 121.725 122.820 0.010 0.000 2.437 110 A HA 0.657 4.975 4.320 -0.003 0.000 0.292 110 A C -0.168 177.424 177.584 0.013 0.000 1.173 110 A CA -0.334 51.710 52.037 0.013 0.000 0.785 110 A CB 0.847 19.856 19.000 0.016 0.000 1.351 110 A HN 0.076 nan 8.150 nan 0.000 0.431 111 D N -1.174 119.235 120.400 0.016 0.000 2.479 111 D HA 0.222 4.860 4.640 -0.003 0.000 0.221 111 D C -0.726 175.587 176.300 0.020 0.000 1.104 111 D CA 0.604 54.614 54.000 0.018 0.000 0.849 111 D CB 1.065 41.875 40.800 0.018 0.000 1.072 111 D HN 0.232 nan 8.370 nan 0.000 0.502 112 L N 1.227 122.464 121.223 0.022 0.000 2.493 112 L HA 0.413 4.752 4.340 -0.003 0.000 0.265 112 L C -2.105 174.783 176.870 0.029 0.000 0.954 112 L CA -0.914 53.942 54.840 0.027 0.000 0.844 112 L CB 2.347 44.426 42.059 0.033 0.000 1.302 112 L HN -0.232 nan 8.230 nan 0.000 0.405 113 L N 6.025 127.264 121.223 0.028 0.000 2.305 113 L HA 0.751 5.089 4.340 -0.003 0.000 0.284 113 L C -1.276 175.615 176.870 0.036 0.000 1.013 113 L CA -0.267 54.590 54.840 0.028 0.000 0.819 113 L CB 1.711 43.783 42.059 0.020 0.000 1.227 113 L HN 0.417 nan 8.230 nan 0.000 0.417 114 V N 6.487 126.426 119.914 0.041 0.000 2.398 114 V HA 0.531 4.649 4.120 -0.003 0.000 0.286 114 V C -0.359 175.761 176.094 0.043 0.000 1.026 114 V CA -0.467 61.863 62.300 0.049 0.000 0.868 114 V CB 1.387 33.247 31.823 0.061 0.000 0.982 114 V HN 0.567 nan 8.190 nan 0.000 0.443 115 L N 3.737 124.985 121.223 0.042 0.000 2.354 115 L HA 0.803 5.142 4.340 -0.003 0.000 0.269 115 L C 0.688 177.582 176.870 0.039 0.000 1.005 115 L CA -0.068 54.794 54.840 0.037 0.000 0.819 115 L CB 1.728 43.807 42.059 0.034 0.000 1.311 115 L HN 0.690 nan 8.230 nan 0.000 0.423 116 G N 0.572 109.393 108.800 0.034 0.000 2.372 116 G HA2 0.353 4.312 3.960 -0.003 0.000 0.283 116 G HA3 0.353 4.312 3.960 -0.003 0.000 0.283 116 G C 0.663 175.581 174.900 0.032 0.000 1.177 116 G CA -0.448 44.672 45.100 0.033 0.000 0.842 116 G HN 0.681 nan 8.290 nan 0.000 0.503 117 R N 0.686 121.205 120.500 0.031 0.000 2.103 117 R HA -0.094 4.244 4.340 -0.003 0.000 0.242 117 R C 1.782 178.100 176.300 0.029 0.000 1.142 117 R CA 1.399 57.518 56.100 0.032 0.000 0.960 117 R CB -0.142 30.174 30.300 0.026 0.000 0.858 117 R HN 0.472 nan 8.270 nan 0.000 0.439 125 G N 0.886 109.849 108.800 0.270 0.000 2.939 125 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.278 125 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.278 125 G C -0.131 175.024 174.900 0.425 0.000 1.487 125 G CA -0.269 45.005 45.100 0.290 0.000 0.935 125 G HN 0.504 nan 8.290 nan 0.000 0.553 126 F N 1.713 121.737 119.950 0.123 0.000 2.635 126 F HA 0.347 4.872 4.527 -0.003 0.000 0.379 126 F C 1.803 177.692 175.800 0.148 0.000 1.094 126 F CA 1.834 59.896 58.000 0.103 0.000 1.300 126 F CB 0.303 39.283 39.000 -0.034 0.000 1.035 126 F HN 2.045 nan 8.300 nan 0.000 0.581 127 G N 3.731 112.241 108.800 -0.482 0.000 2.280 127 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.282 127 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.282 127 G C 1.087 175.947 174.900 -0.066 0.000 1.000 127 G CA 0.786 45.704 45.100 -0.304 0.000 0.751 127 G HN 2.290 nan 8.290 nan 0.000 0.515 128 G N -1.485 107.325 108.800 0.017 0.000 2.225 128 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.267 128 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.267 128 G C 0.909 175.833 174.900 0.041 0.000 1.024 128 G CA 0.799 45.912 45.100 0.022 0.000 0.784 128 G HN 1.260 nan 8.290 nan 0.000 0.507 129 L N -0.020 121.251 121.223 0.080 0.000 2.591 129 L HA 0.446 4.784 4.340 -0.003 0.000 0.228 129 L C 1.679 178.590 176.870 0.067 0.000 1.133 129 L CA 0.601 55.488 54.840 0.078 0.000 0.880 129 L CB -0.346 41.782 42.059 0.116 0.000 1.033 129 L HN 1.088 nan 8.230 nan 0.000 0.450 130 G N -0.638 108.205 108.800 0.072 0.000 2.707 130 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.686 130 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.686 130 G C 0.330 175.260 174.900 0.049 0.000 1.315 130 G CA -0.172 44.960 45.100 0.053 0.000 0.832 130 G HN -0.038 nan 8.290 nan 0.000 0.573 131 S N -1.117 114.599 115.700 0.027 0.000 2.368 131 S HA -0.076 4.393 4.470 -0.003 0.000 0.224 131 S C 2.581 177.149 174.600 -0.053 0.000 1.029 131 S CA 2.581 60.776 58.200 -0.009 0.000 0.988 131 S CB -0.408 62.785 63.200 -0.011 0.000 0.838 131 S HN 0.934 nan 8.310 nan 0.000 0.462 132 T N 1.911 116.455 114.554 -0.016 0.000 2.643 132 T HA 0.002 4.351 4.350 -0.003 0.000 0.264 132 T C 2.038 176.735 174.700 -0.005 0.000 1.045 132 T CA 1.433 63.533 62.100 0.000 0.000 1.155 132 T CB -0.700 68.189 68.868 0.036 0.000 0.863 132 T HN 0.488 nan 8.240 nan 0.000 0.420 133 A N 1.533 124.362 122.820 0.014 0.000 1.978 133 A HA -0.178 4.141 4.320 -0.003 0.000 0.220 133 A C 2.157 179.750 177.584 0.015 0.000 1.170 133 A CA 1.950 54.002 52.037 0.025 0.000 0.636 133 A CB -0.738 18.289 19.000 0.045 0.000 0.810 133 A HN 0.627 nan 8.150 nan 0.000 0.448 134 D N -0.668 119.739 120.400 0.011 0.000 2.117 134 D HA -0.178 4.460 4.640 -0.003 0.000 0.197 134 D C 1.946 178.188 176.300 -0.097 0.000 0.987 134 D CA 0.970 54.969 54.000 -0.002 0.000 0.829 134 D CB -0.072 40.742 40.800 0.024 0.000 0.961 134 D HN 0.217 nan 8.370 nan 0.000 0.460 135 R N 0.491 120.899 120.500 -0.152 0.000 2.075 135 R HA -0.043 4.295 4.340 -0.003 0.000 0.232 135 R C 2.543 178.778 176.300 -0.108 0.000 1.126 135 R CA 0.321 56.286 56.100 -0.226 0.000 0.963 135 R CB -1.029 28.910 30.300 -0.601 0.000 0.858 135 R HN 0.210 nan 8.270 nan 0.000 0.435 136 V N 1.911 121.798 119.914 -0.044 0.000 2.255 136 V HA -0.236 3.883 4.120 -0.003 0.000 0.247 136 V C 2.516 178.584 176.094 -0.043 0.000 1.051 136 V CA 1.675 63.974 62.300 -0.003 0.000 1.018 136 V CB -0.551 31.283 31.823 0.018 0.000 0.641 136 V HN 0.214 nan 8.190 nan 0.000 0.445 137 L N -0.623 120.557 121.223 -0.073 0.000 2.187 137 L HA -0.181 4.157 4.340 -0.003 0.000 0.213 137 L C 2.674 179.446 176.870 -0.164 0.000 1.100 137 L CA 1.413 56.180 54.840 -0.121 0.000 0.765 137 L CB -0.553 41.401 42.059 -0.175 0.000 0.904 137 L HN 0.271 nan 8.230 nan 0.000 0.437 138 R N -0.353 120.053 120.500 -0.156 0.000 2.193 138 R HA 0.055 4.393 4.340 -0.003 0.000 0.213 138 R C 1.100 177.339 176.300 -0.101 0.000 1.055 138 R CA 0.953 56.961 56.100 -0.154 0.000 0.995 138 R CB 0.084 30.293 30.300 -0.151 0.000 0.893 138 R HN 0.290 nan 8.270 nan 0.000 0.459 139 A N 0.158 122.937 122.820 -0.068 0.000 2.524 139 A HA 0.112 4.430 4.320 -0.003 0.000 0.267 139 A C -0.133 177.434 177.584 -0.028 0.000 0.881 139 A CA -0.382 51.629 52.037 -0.043 0.000 1.077 139 A CB 0.618 19.603 19.000 -0.024 0.000 1.220 139 A HN 0.053 nan 8.150 nan 0.000 0.488 140 S N 1.795 117.475 115.700 -0.033 0.000 2.549 140 S HA 0.351 4.819 4.470 -0.003 0.000 0.279 140 S C -0.696 173.892 174.600 -0.021 0.000 1.321 140 S CA -0.598 57.590 58.200 -0.020 0.000 1.054 140 S CB 0.743 63.931 63.200 -0.019 0.000 0.899 140 S HN 0.388 nan 8.310 nan 0.000 0.497 141 P HA 0.067 nan 4.420 nan 0.000 0.236 141 P C 0.207 177.502 177.300 -0.008 0.000 1.177 141 P CA 0.431 63.524 63.100 -0.011 0.000 0.773 141 P CB -0.155 31.542 31.700 -0.006 0.000 0.878 142 V N -5.383 114.527 119.914 -0.006 0.000 3.141 142 V HA 0.689 4.807 4.120 -0.003 0.000 0.312 142 V C -3.113 172.979 176.094 -0.003 0.000 1.157 142 V CA -3.288 59.012 62.300 -0.001 0.000 1.041 142 V CB 0.983 32.810 31.823 0.007 0.000 1.071 142 V HN -0.344 nan 8.190 nan 0.000 0.441 143 P HA 0.271 nan 4.420 nan 0.000 0.268 143 P C -0.929 176.377 177.300 0.011 0.000 1.208 143 P CA 0.125 63.228 63.100 0.005 0.000 0.777 143 P CB 0.559 32.267 31.700 0.015 0.000 0.875 144 V N 4.220 124.141 119.914 0.011 0.000 2.407 144 V HA 0.248 4.367 4.120 -0.003 0.000 0.291 144 V C 0.046 176.160 176.094 0.033 0.000 1.018 144 V CA -0.586 61.726 62.300 0.019 0.000 0.842 144 V CB 1.501 33.329 31.823 0.009 0.000 0.996 144 V HN 0.449 nan 8.190 nan 0.000 0.426 145 L N 6.235 127.483 121.223 0.041 0.000 2.260 145 L HA 0.502 4.840 4.340 -0.003 0.000 0.289 145 L C -0.735 176.167 176.870 0.053 0.000 1.057 145 L CA -0.380 54.491 54.840 0.052 0.000 0.811 145 L CB 0.984 43.080 42.059 0.062 0.000 1.184 145 L HN 0.540 nan 8.230 nan 0.000 0.429 146 L N 5.327 126.583 121.223 0.055 0.000 2.265 146 L HA 0.502 4.841 4.340 -0.003 0.000 0.289 146 L C 0.271 177.170 176.870 0.048 0.000 1.033 146 L CA -0.311 54.562 54.840 0.054 0.000 0.814 146 L CB 1.383 43.480 42.059 0.064 0.000 1.203 146 L HN 0.611 nan 8.230 nan 0.000 0.423 147 A N 5.764 128.610 122.820 0.044 0.000 2.303 147 A HA 0.839 5.157 4.320 -0.003 0.000 0.317 147 A C -2.477 175.122 177.584 0.026 0.000 1.149 147 A CA -1.578 50.481 52.037 0.036 0.000 0.822 147 A CB 0.741 19.765 19.000 0.040 0.000 1.131 147 A HN 0.393 nan 8.150 nan 0.000 0.493 148 P HA 0.239 nan 4.420 nan 0.000 0.274 148 P C 1.204 178.508 177.300 0.006 0.000 1.256 148 P CA 0.212 63.317 63.100 0.009 0.000 0.795 148 P CB 0.685 32.385 31.700 -0.000 0.000 1.038 149 G N -0.117 108.685 108.800 0.004 0.000 2.433 149 G HA2 -0.178 3.780 3.960 -0.003 0.000 0.216 149 G HA3 -0.178 3.780 3.960 -0.003 0.000 0.216 149 G C 0.308 175.207 174.900 -0.001 0.000 1.186 149 G CA 0.684 45.787 45.100 0.005 0.000 0.779 149 G HN 0.525 nan 8.290 nan 0.000 0.543 150 E N 1.217 121.412 120.200 -0.009 0.000 2.229 150 E HA 0.405 4.753 4.350 -0.003 0.000 0.283 150 E C -1.886 174.697 176.600 -0.028 0.000 1.030 150 E CA -1.856 54.534 56.400 -0.017 0.000 0.836 150 E CB 1.270 30.959 29.700 -0.019 0.000 1.068 150 E HN 0.079 nan 8.360 nan 0.000 0.401 151 P HA 0.043 nan 4.420 nan 0.000 0.278 151 P C -1.031 176.217 177.300 -0.086 0.000 1.268 151 P CA -0.283 62.780 63.100 -0.062 0.000 0.813 151 P CB 0.435 32.097 31.700 -0.064 0.000 1.180 152 V N -3.960 115.869 119.914 -0.141 0.000 3.180 152 V HA 0.483 4.601 4.120 -0.003 0.000 0.266 152 V C -1.722 174.209 176.094 -0.272 0.000 1.885 152 V CA -0.151 62.054 62.300 -0.158 0.000 0.975 152 V CB 1.126 32.885 31.823 -0.107 0.000 1.338 152 V HN 0.625 nan 8.190 nan 0.000 0.463 153 E N 2.485 122.537 120.200 -0.247 0.000 2.151 153 E HA 0.722 5.070 4.350 -0.003 0.000 0.275 153 E C -0.648 175.809 176.600 -0.240 0.000 0.936 153 E CA -0.547 55.649 56.400 -0.340 0.000 0.777 153 E CB 1.640 31.207 29.700 -0.221 0.000 1.108 153 E HN 0.851 nan 8.360 nan 0.000 0.401 154 L N 2.911 123.952 121.223 -0.303 0.000 2.433 154 L HA 0.191 4.529 4.340 -0.003 0.000 0.275 154 L C 0.904 177.783 176.870 0.015 0.000 1.128 154 L CA 0.271 55.064 54.840 -0.079 0.000 0.875 154 L CB 0.520 42.607 42.059 0.047 0.000 1.171 154 L HN 0.837 nan 8.230 nan 0.000 0.463 155 E N 1.827 122.037 120.200 0.017 0.000 2.465 155 E HA 0.235 4.583 4.350 -0.003 0.000 0.209 155 E C 0.702 177.330 176.600 0.048 0.000 0.951 155 E CA -0.034 56.387 56.400 0.035 0.000 0.997 155 E CB 1.163 30.871 29.700 0.015 0.000 1.025 155 E HN 0.808 nan 8.360 nan 0.000 0.500 156 G N 0.282 109.111 108.800 0.048 0.000 2.619 156 G HA2 0.719 4.677 3.960 -0.003 0.000 0.305 156 G HA3 0.719 4.677 3.960 -0.003 0.000 0.305 156 G C -1.776 173.156 174.900 0.054 0.000 1.330 156 G CA -0.149 44.981 45.100 0.050 0.000 0.789 156 G HN 0.130 nan 8.290 nan 0.000 0.487 157 A N -0.792 122.058 122.820 0.051 0.000 2.612 157 A HA 0.885 5.203 4.320 -0.003 0.000 0.293 157 A C -1.222 176.391 177.584 0.047 0.000 1.075 157 A CA -0.512 51.556 52.037 0.052 0.000 0.680 157 A CB 1.282 20.318 19.000 0.060 0.000 1.279 157 A HN 1.801 nan 8.150 nan 0.000 0.411 158 L N -0.728 120.524 121.223 0.048 0.000 2.465 158 L HA 0.936 5.274 4.340 -0.003 0.000 0.257 158 L C -1.508 175.393 176.870 0.051 0.000 0.988 158 L CA -1.008 53.861 54.840 0.048 0.000 0.827 158 L CB 1.900 43.989 42.059 0.049 0.000 1.397 158 L HN 0.730 nan 8.230 nan 0.000 0.410 159 L N 1.255 122.511 121.223 0.055 0.000 2.376 159 L HA 0.821 5.159 4.340 -0.003 0.000 0.275 159 L C -0.006 176.921 176.870 0.095 0.000 0.987 159 L CA 0.171 55.049 54.840 0.063 0.000 0.828 159 L CB 1.818 43.900 42.059 0.037 0.000 1.249 159 L HN 0.782 nan 8.230 nan 0.000 0.409 160 G N 3.651 112.507 108.800 0.094 0.000 2.338 160 G HA2 0.379 4.337 3.960 -0.003 0.000 0.295 160 G HA3 0.379 4.337 3.960 -0.003 0.000 0.295 160 G C -1.723 173.257 174.900 0.133 0.000 1.132 160 G CA -0.046 45.114 45.100 0.101 0.000 0.922 160 G HN 0.597 nan 8.290 nan 0.000 0.427 161 Y N 2.302 122.587 120.300 -0.026 0.000 2.406 161 Y HA 0.402 4.950 4.550 -0.002 0.000 0.340 161 Y C -0.351 175.423 175.900 -0.209 0.000 0.975 161 Y CA -1.409 56.628 58.100 -0.105 0.000 1.056 161 Y CB 2.438 40.865 38.460 -0.055 0.000 1.210 161 Y HN 0.605 nan 8.280 nan 0.000 0.448 162 D N 2.867 122.592 120.400 -1.126 0.000 2.539 162 D HA 0.317 4.955 4.640 -0.003 0.000 0.232 162 D C 0.870 175.829 176.300 -2.234 0.000 1.256 162 D CA 0.344 53.249 54.000 -1.825 0.000 0.810 162 D CB 0.309 40.307 40.800 -1.336 0.000 1.090 162 D HN 0.823 nan 8.370 nan 0.000 0.519 163 A N 0.170 121.715 122.820 -2.125 0.000 2.952 163 A HA -0.158 4.161 4.320 -0.003 0.000 0.252 163 A C 0.794 177.959 177.584 -0.698 0.000 1.323 163 A CA 0.846 52.112 52.037 -1.284 0.000 0.957 163 A CB -2.615 15.944 19.000 -0.735 0.000 1.130 163 A HN 0.913 nan 8.150 nan 0.000 0.799 164 S N -0.854 114.436 115.700 -0.684 0.000 2.601 164 S HA 0.534 5.002 4.470 -0.003 0.000 0.271 164 S C 0.841 175.272 174.600 -0.280 0.000 1.305 164 S CA 0.415 58.382 58.200 -0.388 0.000 1.022 164 S CB 1.567 64.562 63.200 -0.341 0.000 0.940 164 S HN 0.645 nan 8.310 nan 0.000 0.525 165 E N 1.639 121.724 120.200 -0.192 0.000 2.136 165 E HA -0.276 4.072 4.350 -0.003 0.000 0.202 165 E C 1.794 178.298 176.600 -0.161 0.000 1.019 165 E CA 2.046 58.353 56.400 -0.155 0.000 0.819 165 E CB -0.370 29.261 29.700 -0.115 0.000 0.739 165 E HN 0.881 nan 8.360 nan 0.000 0.458 166 S N -0.364 115.245 115.700 -0.153 0.000 2.461 166 S HA 0.088 4.556 4.470 -0.003 0.000 0.228 166 S C 2.023 176.547 174.600 -0.126 0.000 1.005 166 S CA 0.553 58.675 58.200 -0.131 0.000 0.942 166 S CB 0.247 63.380 63.200 -0.112 0.000 0.776 166 S HN 0.406 nan 8.310 nan 0.000 0.514 167 A N 1.663 124.387 122.820 -0.160 0.000 1.930 167 A HA 0.184 4.503 4.320 -0.003 0.000 0.215 167 A C 2.306 179.905 177.584 0.025 0.000 1.176 167 A CA 1.152 53.133 52.037 -0.094 0.000 0.632 167 A CB -0.912 17.894 19.000 -0.323 0.000 0.819 167 A HN 0.381 nan 8.150 nan 0.000 0.445 168 V N 0.409 120.280 119.914 -0.071 0.000 2.295 168 V HA -0.267 3.851 4.120 -0.003 0.000 0.246 168 V C 2.640 178.441 176.094 -0.488 0.000 1.049 168 V CA 2.176 64.345 62.300 -0.218 0.000 1.024 168 V CB -0.810 30.836 31.823 -0.294 0.000 0.648 168 V HN 0.506 nan 8.190 nan 0.000 0.447 169 R N 0.000 120.305 120.500 -0.325 0.000 2.096 169 R HA -0.099 4.239 4.340 -0.003 0.000 0.235 169 R C 2.403 178.616 176.300 -0.145 0.000 1.127 169 R CA 1.426 57.373 56.100 -0.254 0.000 0.968 169 R CB -0.564 29.648 30.300 -0.146 0.000 0.861 169 R HN 0.550 nan 8.270 nan 0.000 0.440 170 A N 1.486 124.245 122.820 -0.102 0.000 1.898 170 A HA -0.145 4.174 4.320 -0.003 0.000 0.216 170 A C 2.113 179.674 177.584 -0.039 0.000 1.181 170 A CA 0.911 52.924 52.037 -0.041 0.000 0.620 170 A CB -0.454 18.538 19.000 -0.012 0.000 0.819 170 A HN 0.228 nan 8.150 nan 0.000 0.442 171 L N -0.007 121.164 121.223 -0.086 0.000 1.989 171 L HA -0.234 4.104 4.340 -0.003 0.000 0.211 171 L C 2.246 179.080 176.870 -0.060 0.000 1.071 171 L CA 2.580 57.336 54.840 -0.139 0.000 0.749 171 L CB -1.168 40.689 42.059 -0.336 0.000 0.890 171 L HN 0.597 nan 8.230 nan 0.000 0.431 172 H N -1.088 117.816 119.070 -0.277 0.000 2.389 172 H HA -0.037 4.518 4.556 -0.002 0.000 0.299 172 H C 2.083 177.389 175.328 -0.037 0.000 1.081 172 H CA 0.642 56.586 56.048 -0.173 0.000 1.345 172 H CB 0.046 29.716 29.762 -0.153 0.000 1.393 172 H HN 0.568 nan 8.280 nan 0.000 0.520 173 A N 1.223 124.096 122.820 0.087 0.000 1.898 173 A HA -0.118 4.200 4.320 -0.003 0.000 0.216 173 A C 2.290 179.908 177.584 0.056 0.000 1.181 173 A CA 0.955 53.028 52.037 0.060 0.000 0.620 173 A CB -0.484 18.536 19.000 0.033 0.000 0.819 173 A HN 0.284 nan 8.150 nan 0.000 0.442 174 L N -0.082 121.170 121.223 0.049 0.000 2.027 174 L HA -0.007 4.331 4.340 -0.003 0.000 0.206 174 L C 2.630 179.536 176.870 0.061 0.000 1.074 174 L CA 2.104 56.975 54.840 0.051 0.000 0.745 174 L CB -1.058 41.024 42.059 0.040 0.000 0.898 174 L HN 0.360 nan 8.230 nan 0.000 0.433 175 A N 0.395 123.261 122.820 0.078 0.000 1.881 175 A HA -0.246 4.072 4.320 -0.003 0.000 0.219 175 A C 0.243 177.865 177.584 0.064 0.000 1.215 175 A CA 2.684 54.770 52.037 0.081 0.000 0.648 175 A CB -2.339 16.718 19.000 0.096 0.000 0.832 175 A HN 0.480 nan 8.150 nan 0.000 0.455 176 P HA -0.123 nan 4.420 nan 0.000 0.215 176 P C 1.520 178.839 177.300 0.033 0.000 1.153 176 P CA 1.009 64.138 63.100 0.047 0.000 0.853 176 P CB -0.168 31.560 31.700 0.046 0.000 0.788 177 L N -1.015 120.231 121.223 0.039 0.000 2.017 177 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 177 L C 2.546 179.442 176.870 0.042 0.000 1.073 177 L CA 1.688 56.550 54.840 0.036 0.000 0.745 177 L CB -1.350 40.740 42.059 0.052 0.000 0.894 177 L HN -0.050 nan 8.230 nan 0.000 0.432 178 A N 0.010 122.861 122.820 0.052 0.000 1.883 178 A HA -0.262 4.056 4.320 -0.003 0.000 0.217 178 A C 2.469 180.078 177.584 0.041 0.000 1.186 178 A CA 1.899 53.969 52.037 0.054 0.000 0.624 178 A CB -0.647 18.386 19.000 0.054 0.000 0.822 178 A HN 0.337 nan 8.150 nan 0.000 0.444 179 R N -0.431 120.090 120.500 0.034 0.000 2.080 179 R HA -0.136 4.202 4.340 -0.003 0.000 0.236 179 R C 2.337 178.639 176.300 0.005 0.000 1.137 179 R CA 1.621 57.733 56.100 0.020 0.000 0.943 179 R CB -0.461 29.852 30.300 0.021 0.000 0.846 179 R HN 0.445 nan 8.270 nan 0.000 0.431 180 A N 0.819 123.636 122.820 -0.005 0.000 1.930 180 A HA -0.066 4.253 4.320 -0.003 0.000 0.217 180 A C 2.057 179.615 177.584 -0.044 0.000 1.175 180 A CA 1.034 53.050 52.037 -0.034 0.000 0.627 180 A CB -0.270 18.701 19.000 -0.049 0.000 0.815 180 A HN 0.362 nan 8.150 nan 0.000 0.443 181 L N -1.088 120.127 121.223 -0.014 0.000 2.592 181 L HA 0.221 4.559 4.340 -0.003 0.000 0.227 181 L C 1.524 178.428 176.870 0.056 0.000 1.127 181 L CA 0.395 55.241 54.840 0.011 0.000 0.884 181 L CB -0.283 41.822 42.059 0.077 0.000 1.065 181 L HN 0.543 nan 8.230 nan 0.000 0.457 182 G N 1.154 109.976 108.800 0.037 0.000 2.198 182 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.260 182 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.260 182 G C 0.079 175.013 174.900 0.056 0.000 1.025 182 G CA -0.021 45.104 45.100 0.041 0.000 0.769 182 G HN 0.281 nan 8.290 nan 0.000 0.507 183 L N 0.484 121.746 121.223 0.064 0.000 2.289 183 L HA 0.659 4.997 4.340 -0.003 0.000 0.285 183 L C 1.292 178.193 176.870 0.051 0.000 1.049 183 L CA -0.482 54.397 54.840 0.066 0.000 0.804 183 L CB 1.263 43.371 42.059 0.082 0.000 1.195 183 L HN 0.178 nan 8.230 nan 0.000 0.428 184 G N 2.189 111.016 108.800 0.045 0.000 2.539 184 G HA2 0.471 4.429 3.960 -0.003 0.000 0.258 184 G HA3 0.471 4.429 3.960 -0.003 0.000 0.258 184 G C -0.631 174.293 174.900 0.040 0.000 1.202 184 G CA -0.310 44.813 45.100 0.038 0.000 0.851 184 G HN 0.336 nan 8.290 nan 0.000 0.556 185 V N 2.013 121.949 119.914 0.037 0.000 2.444 185 V HA 0.383 4.502 4.120 -0.003 0.000 0.294 185 V C 0.004 176.119 176.094 0.035 0.000 1.022 185 V CA -0.815 61.508 62.300 0.038 0.000 0.850 185 V CB 1.596 33.442 31.823 0.038 0.000 0.992 185 V HN 0.723 nan 8.190 nan 0.000 0.426 186 R N 3.543 124.065 120.500 0.036 0.000 2.196 186 R HA 0.497 4.835 4.340 -0.003 0.000 0.340 186 R C -0.803 175.522 176.300 0.042 0.000 1.043 186 R CA -0.496 55.625 56.100 0.036 0.000 0.883 186 R CB 1.535 31.855 30.300 0.034 0.000 1.078 186 R HN 0.498 nan 8.270 nan 0.000 0.462 187 V N 4.526 124.467 119.914 0.044 0.000 2.530 187 V HA 0.128 4.246 4.120 -0.003 0.000 0.282 187 V C 0.271 176.414 176.094 0.082 0.000 1.048 187 V CA -0.330 62.007 62.300 0.061 0.000 0.997 187 V CB 1.548 33.404 31.823 0.054 0.000 0.987 187 V HN 0.429 nan 8.190 nan 0.000 0.477 188 V N 4.475 124.451 119.914 0.104 0.000 2.376 188 V HA 0.448 4.566 4.120 -0.003 0.000 0.287 188 V C -0.012 176.176 176.094 0.157 0.000 1.015 188 V CA -0.248 62.113 62.300 0.101 0.000 0.834 188 V CB 1.550 33.420 31.823 0.077 0.000 1.001 188 V HN 0.876 nan 8.190 nan 0.000 0.428 189 S N 3.671 119.480 115.700 0.182 0.000 2.482 189 S HA 0.795 5.264 4.470 -0.003 0.000 0.303 189 S C -0.450 174.295 174.600 0.243 0.000 1.091 189 S CA -0.632 57.741 58.200 0.288 0.000 1.057 189 S CB 2.038 65.482 63.200 0.406 0.000 1.031 189 S HN 0.464 nan 8.310 nan 0.000 0.485 190 V N 4.452 124.556 119.914 0.316 0.000 2.525 190 V HA 0.590 4.709 4.120 -0.003 0.000 0.299 190 V C -0.520 175.789 176.094 0.357 0.000 1.034 190 V CA -0.495 61.965 62.300 0.267 0.000 0.863 190 V CB 1.519 33.482 31.823 0.234 0.000 0.999 190 V HN 0.948 nan 8.190 nan 0.000 0.423 191 H N 2.588 121.730 119.070 0.121 0.000 3.037 191 H HA 0.292 4.847 4.556 -0.003 0.000 0.336 191 H C 0.134 175.468 175.328 0.011 0.000 1.323 191 H CA -0.454 55.633 56.048 0.065 0.000 1.159 191 H CB 2.714 32.428 29.762 -0.080 0.000 1.882 191 H HN 0.582 nan 8.280 nan 0.000 0.535 192 E N 0.962 120.965 120.200 -0.328 0.000 2.110 192 E HA -0.124 4.224 4.350 -0.003 0.000 0.193 192 E C 0.036 176.677 176.600 0.067 0.000 0.988 192 E CA 1.155 57.490 56.400 -0.108 0.000 0.804 192 E CB 0.042 29.637 29.700 -0.175 0.000 0.745 192 E HN 0.418 nan 8.360 nan 0.000 0.458 193 D N 0.574 121.157 120.400 0.304 0.000 2.347 193 D HA 0.042 4.680 4.640 -0.003 0.000 0.235 193 D C -1.653 174.659 176.300 0.020 0.000 1.149 193 D CA -2.315 51.764 54.000 0.132 0.000 0.850 193 D CB 1.354 42.194 40.800 0.066 0.000 1.061 193 D HN -0.149 nan 8.370 nan 0.000 0.487 194 P HA -0.122 nan 4.420 nan 0.000 0.222 194 P C 0.916 178.158 177.300 -0.097 0.000 1.147 194 P CA 0.641 63.717 63.100 -0.039 0.000 0.790 194 P CB 0.291 31.981 31.700 -0.018 0.000 0.780 195 A N 0.191 122.941 122.820 -0.117 0.000 1.929 195 A HA -0.134 4.184 4.320 -0.003 0.000 0.216 195 A C 2.493 179.918 177.584 -0.266 0.000 1.176 195 A CA 1.420 53.370 52.037 -0.146 0.000 0.628 195 A CB -0.952 17.979 19.000 -0.115 0.000 0.816 195 A HN 0.032 nan 8.150 nan 0.000 0.444 196 R N 0.100 120.352 120.500 -0.414 0.000 2.066 196 R HA 0.042 4.380 4.340 -0.003 0.000 0.232 196 R C 2.186 177.869 176.300 -1.027 0.000 1.131 196 R CA 1.769 57.392 56.100 -0.795 0.000 0.955 196 R CB -0.775 28.860 30.300 -1.109 0.000 0.851 196 R HN 0.376 nan 8.270 nan 0.000 0.432 197 A N 0.207 122.622 122.820 -0.675 0.000 2.019 197 A HA -0.175 4.144 4.320 -0.003 0.000 0.219 197 A C 2.056 179.584 177.584 -0.094 0.000 1.164 197 A CA 1.684 53.529 52.037 -0.321 0.000 0.644 197 A CB -0.543 18.427 19.000 -0.049 0.000 0.805 197 A HN 0.582 nan 8.150 nan 0.000 0.449 198 E N -0.183 119.944 120.200 -0.123 0.000 2.107 198 E HA -0.021 4.328 4.350 -0.003 0.000 0.191 198 E C 2.080 178.682 176.600 0.003 0.000 0.982 198 E CA 0.798 57.180 56.400 -0.030 0.000 0.809 198 E CB -0.223 29.452 29.700 -0.041 0.000 0.756 198 E HN 0.521 nan 8.360 nan 0.000 0.459 199 A N 0.846 123.621 122.820 -0.075 0.000 1.933 199 A HA -0.160 4.158 4.320 -0.003 0.000 0.218 199 A C 1.770 179.471 177.584 0.195 0.000 1.175 199 A CA 1.155 53.195 52.037 0.004 0.000 0.628 199 A CB -0.860 18.090 19.000 -0.083 0.000 0.814 199 A HN 0.455 nan 8.150 nan 0.000 0.444 200 W N -0.378 120.968 121.300 0.077 0.000 2.378 200 W HA -0.013 4.645 4.660 -0.003 0.000 0.313 200 W C 2.869 179.550 176.519 0.270 0.000 1.197 200 W CA 0.718 58.172 57.345 0.181 0.000 1.304 200 W CB -1.410 28.102 29.460 0.087 0.000 1.148 200 W HN 0.421 nan 8.180 nan 0.000 0.494 201 A N 0.271 123.340 122.820 0.415 0.000 1.908 201 A HA -0.180 4.138 4.320 -0.003 0.000 0.218 201 A C 2.206 179.885 177.584 0.158 0.000 1.181 201 A CA 1.835 54.026 52.037 0.256 0.000 0.627 201 A CB -1.058 18.045 19.000 0.172 0.000 0.818 201 A HN 0.261 nan 8.150 nan 0.000 0.445 202 L N -1.064 120.246 121.223 0.145 0.000 2.072 202 L HA -0.170 4.168 4.340 -0.003 0.000 0.205 202 L C 2.668 179.600 176.870 0.103 0.000 1.079 202 L CA 1.661 56.560 54.840 0.099 0.000 0.752 202 L CB -0.509 41.597 42.059 0.080 0.000 0.906 202 L HN 0.641 nan 8.230 nan 0.000 0.436 203 E N 0.692 120.984 120.200 0.153 0.000 2.058 203 E HA -0.284 4.064 4.350 -0.003 0.000 0.194 203 E C 2.164 178.797 176.600 0.055 0.000 0.997 203 E CA 1.546 58.035 56.400 0.149 0.000 0.801 203 E CB -0.029 29.825 29.700 0.257 0.000 0.746 203 E HN 0.442 nan 8.360 nan 0.000 0.450 204 A N 1.236 124.004 122.820 -0.087 0.000 1.930 204 A HA -0.190 4.129 4.320 -0.003 0.000 0.217 204 A C 2.155 179.697 177.584 -0.069 0.000 1.175 204 A CA 1.477 53.321 52.037 -0.322 0.000 0.627 204 A CB -0.526 18.026 19.000 -0.746 0.000 0.815 204 A HN 0.388 nan 8.150 nan 0.000 0.443 205 E N 0.582 120.780 120.200 -0.003 0.000 2.072 205 E HA -0.140 4.208 4.350 -0.003 0.000 0.191 205 E C 2.183 178.815 176.600 0.052 0.000 0.985 205 E CA 1.242 57.660 56.400 0.030 0.000 0.801 205 E CB -0.326 29.397 29.700 0.038 0.000 0.750 205 E HN 0.448 nan 8.360 nan 0.000 0.452 206 A N 0.584 123.443 122.820 0.065 0.000 1.883 206 A HA -0.229 4.089 4.320 -0.003 0.000 0.217 206 A C 2.211 179.851 177.584 0.094 0.000 1.186 206 A CA 1.682 53.761 52.037 0.071 0.000 0.624 206 A CB -1.193 17.855 19.000 0.080 0.000 0.822 206 A HN 0.530 nan 8.150 nan 0.000 0.444 207 Y N 0.349 120.652 120.300 0.005 0.000 2.128 207 Y HA -0.200 4.349 4.550 -0.002 0.000 0.284 207 Y C 2.030 177.960 175.900 0.051 0.000 1.154 207 Y CA 2.021 60.134 58.100 0.022 0.000 1.149 207 Y CB -0.294 38.124 38.460 -0.071 0.000 0.976 207 Y HN 0.224 nan 8.280 nan 0.000 0.505 208 L N 0.040 121.362 121.223 0.166 0.000 2.042 208 L HA -0.254 4.084 4.340 -0.003 0.000 0.210 208 L C 2.808 179.699 176.870 0.034 0.000 1.076 208 L CA 1.778 56.671 54.840 0.088 0.000 0.749 208 L CB -0.558 41.550 42.059 0.082 0.000 0.893 208 L HN 0.187 nan 8.230 nan 0.000 0.432 209 R N 0.125 120.641 120.500 0.027 0.000 2.092 209 R HA -0.210 4.128 4.340 -0.003 0.000 0.231 209 R C 1.751 178.033 176.300 -0.031 0.000 1.119 209 R CA 1.864 57.966 56.100 0.003 0.000 0.970 209 R CB -0.207 30.097 30.300 0.007 0.000 0.864 209 R HN 0.267 nan 8.270 nan 0.000 0.440 210 D N -0.653 119.721 120.400 -0.044 0.000 2.378 210 D HA -0.121 4.518 4.640 -0.003 0.000 0.222 210 D C 0.142 176.264 176.300 -0.297 0.000 0.980 210 D CA 0.937 54.855 54.000 -0.136 0.000 0.907 210 D CB 0.121 40.839 40.800 -0.138 0.000 0.899 210 D HN 0.339 nan 8.370 nan 0.000 0.527 211 H N -1.642 117.269 119.070 -0.265 0.000 2.475 211 H HA 0.434 4.989 4.556 -0.002 0.000 0.276 211 H C 1.048 176.301 175.328 -0.126 0.000 1.126 211 H CA 0.214 56.121 56.048 -0.235 0.000 1.023 211 H CB 0.692 30.258 29.762 -0.327 0.000 1.669 211 H HN 0.057 nan 8.280 nan 0.000 0.573 212 G N 0.754 109.531 108.800 -0.038 0.000 2.273 212 G HA2 -0.249 3.710 3.960 -0.003 0.000 0.280 212 G HA3 -0.249 3.710 3.960 -0.003 0.000 0.280 212 G C -0.320 174.583 174.900 0.004 0.000 1.047 212 G CA 0.529 45.615 45.100 -0.023 0.000 0.869 212 G HN 0.296 nan 8.290 nan 0.000 0.502 213 V N -0.128 119.795 119.914 0.016 0.000 2.604 213 V HA 0.425 4.543 4.120 -0.003 0.000 0.305 213 V C 0.322 176.429 176.094 0.022 0.000 1.043 213 V CA -1.026 61.290 62.300 0.026 0.000 0.888 213 V CB 1.953 33.801 31.823 0.042 0.000 0.995 213 V HN 0.408 nan 8.190 nan 0.000 0.429 214 E N 3.006 123.219 120.200 0.022 0.000 2.259 214 E HA 0.652 5.000 4.350 -0.003 0.000 0.281 214 E C -0.220 176.395 176.600 0.025 0.000 1.037 214 E CA -0.118 56.294 56.400 0.020 0.000 0.854 214 E CB 1.654 31.365 29.700 0.019 0.000 1.051 214 E HN 0.819 nan 8.360 nan 0.000 0.409 215 A N 2.385 125.220 122.820 0.024 0.000 2.594 215 A HA 0.721 5.039 4.320 -0.003 0.000 0.291 215 A C -0.896 176.704 177.584 0.026 0.000 1.105 215 A CA -0.740 51.313 52.037 0.027 0.000 0.694 215 A CB 1.802 20.820 19.000 0.030 0.000 1.291 215 A HN 0.564 nan 8.150 nan 0.000 0.410 216 S N -0.629 115.088 115.700 0.028 0.000 2.632 216 S HA 0.880 5.348 4.470 -0.003 0.000 0.289 216 S C -0.476 174.144 174.600 0.034 0.000 1.115 216 S CA -0.188 58.028 58.200 0.028 0.000 0.889 216 S CB 1.819 65.033 63.200 0.024 0.000 1.116 216 S HN 2.143 nan 8.310 nan 0.000 0.486 217 A N 1.721 124.562 122.820 0.035 0.000 2.291 217 A HA 0.704 5.023 4.320 -0.003 0.000 0.311 217 A C -0.736 176.870 177.584 0.037 0.000 1.224 217 A CA -0.772 51.293 52.037 0.047 0.000 0.821 217 A CB 0.283 19.316 19.000 0.056 0.000 1.172 217 A HN 0.799 nan 8.150 nan 0.000 0.494 218 L N 3.578 124.824 121.223 0.037 0.000 2.265 218 L HA 0.431 4.769 4.340 -0.003 0.000 0.289 218 L C -0.744 176.135 176.870 0.016 0.000 1.033 218 L CA -0.832 54.015 54.840 0.011 0.000 0.814 218 L CB 1.405 43.459 42.059 -0.009 0.000 1.203 218 L HN 0.391 nan 8.230 nan 0.000 0.423 219 V N 5.805 125.722 119.914 0.005 0.000 2.318 219 V HA 0.460 4.578 4.120 -0.003 0.000 0.271 219 V C 0.250 176.331 176.094 -0.021 0.000 1.030 219 V CA -0.214 62.093 62.300 0.011 0.000 0.844 219 V CB 1.189 33.018 31.823 0.009 0.000 1.015 219 V HN 0.559 nan 8.190 nan 0.000 0.460 220 L N 3.729 124.935 121.223 -0.028 0.000 2.277 220 L HA 1.002 5.340 4.340 -0.003 0.000 0.254 220 L C 0.578 177.479 176.870 0.052 0.000 1.044 220 L CA -0.692 54.111 54.840 -0.062 0.000 0.842 220 L CB 1.993 43.837 42.059 -0.359 0.000 1.422 220 L HN 0.616 nan 8.230 nan 0.000 0.422 221 G N -1.793 107.078 108.800 0.117 0.000 3.175 221 G HA2 0.729 4.688 3.960 -0.003 0.000 0.255 221 G HA3 0.729 4.688 3.960 -0.003 0.000 0.255 221 G C -0.203 174.833 174.900 0.227 0.000 1.352 221 G CA -0.372 44.811 45.100 0.138 0.000 1.037 221 G HN 1.098 nan 8.290 nan 0.000 0.556 222 G N -0.382 108.485 108.800 0.111 0.000 2.512 222 G HA2 -0.082 3.876 3.960 -0.003 0.000 0.240 222 G HA3 -0.082 3.876 3.960 -0.003 0.000 0.240 222 G C -0.434 174.479 174.900 0.020 0.000 1.246 222 G CA 0.475 45.605 45.100 0.050 0.000 0.919 222 G HN 1.114 nan 8.290 nan 0.000 0.577 223 D N 0.756 121.109 120.400 -0.078 0.000 2.317 223 D HA 0.698 5.337 4.640 -0.003 0.000 0.234 223 D C 1.282 177.564 176.300 -0.031 0.000 1.112 223 D CA 0.938 54.903 54.000 -0.060 0.000 0.840 223 D CB 1.093 41.839 40.800 -0.090 0.000 1.078 223 D HN 0.912 nan 8.370 nan 0.000 0.486 224 A N 4.108 126.973 122.820 0.075 0.000 1.873 224 A HA -0.139 4.179 4.320 -0.003 0.000 0.218 224 A C 2.204 179.845 177.584 0.094 0.000 1.193 224 A CA 1.951 54.070 52.037 0.136 0.000 0.629 224 A CB -1.122 17.947 19.000 0.115 0.000 0.826 224 A HN 0.720 nan 8.150 nan 0.000 0.447 225 A N -0.285 122.561 122.820 0.042 0.000 1.940 225 A HA -0.226 4.092 4.320 -0.003 0.000 0.219 225 A C 1.797 179.387 177.584 0.010 0.000 1.176 225 A CA 2.048 54.101 52.037 0.027 0.000 0.631 225 A CB -0.673 18.332 19.000 0.008 0.000 0.814 225 A HN 0.508 nan 8.150 nan 0.000 0.446 226 D N -0.960 119.415 120.400 -0.042 0.000 2.084 226 D HA -0.145 4.493 4.640 -0.003 0.000 0.194 226 D C 1.828 178.103 176.300 -0.041 0.000 0.990 226 D CA 1.431 55.381 54.000 -0.085 0.000 0.826 226 D CB -0.522 40.168 40.800 -0.183 0.000 0.971 226 D HN 0.548 nan 8.370 nan 0.000 0.453 227 H N 0.592 119.677 119.070 0.025 0.000 2.267 227 H HA -0.053 4.502 4.556 -0.003 0.000 0.297 227 H C 2.555 177.902 175.328 0.031 0.000 1.080 227 H CA 0.744 56.810 56.048 0.030 0.000 1.278 227 H CB -0.667 29.120 29.762 0.041 0.000 1.365 227 H HN 0.153 nan 8.280 nan 0.000 0.489 228 L N 0.198 121.525 121.223 0.173 0.000 2.013 228 L HA -0.211 4.128 4.340 -0.003 0.000 0.212 228 L C 2.776 179.690 176.870 0.073 0.000 1.073 228 L CA 1.001 55.904 54.840 0.106 0.000 0.753 228 L CB -0.570 41.541 42.059 0.087 0.000 0.890 228 L HN 0.154 nan 8.230 nan 0.000 0.432 229 L N -0.675 120.581 121.223 0.055 0.000 2.141 229 L HA -0.177 4.161 4.340 -0.003 0.000 0.209 229 L C 2.843 179.734 176.870 0.035 0.000 1.094 229 L CA 0.947 55.807 54.840 0.033 0.000 0.763 229 L CB -0.422 41.645 42.059 0.013 0.000 0.908 229 L HN 0.270 nan 8.230 nan 0.000 0.437 230 R N 0.793 121.323 120.500 0.050 0.000 2.062 230 R HA -0.138 4.200 4.340 -0.003 0.000 0.231 230 R C 2.301 178.634 176.300 0.056 0.000 1.136 230 R CA 1.339 57.471 56.100 0.053 0.000 0.948 230 R CB -0.258 30.089 30.300 0.078 0.000 0.845 230 R HN 0.260 nan 8.270 nan 0.000 0.430 231 L N 0.708 121.974 121.223 0.072 0.000 2.191 231 L HA -0.106 4.233 4.340 -0.003 0.000 0.212 231 L C 1.384 178.280 176.870 0.044 0.000 1.103 231 L CA 0.876 55.751 54.840 0.058 0.000 0.769 231 L CB -0.274 41.824 42.059 0.064 0.000 0.908 231 L HN 0.380 nan 8.230 nan 0.000 0.438 232 Q N 0.589 120.414 119.800 0.041 0.000 2.303 232 Q HA 0.405 4.743 4.340 -0.003 0.000 0.257 232 Q C -0.066 175.947 176.000 0.023 0.000 0.941 232 Q CA -0.359 55.463 55.803 0.032 0.000 0.931 232 Q CB 1.547 30.305 28.738 0.034 0.000 1.215 232 Q HN 0.156 nan 8.270 nan 0.000 0.437 233 G N 3.053 111.864 108.800 0.018 0.000 2.531 233 G HA2 0.350 4.308 3.960 -0.003 0.000 0.313 233 G HA3 0.350 4.308 3.960 -0.003 0.000 0.313 233 G C -1.827 173.076 174.900 0.004 0.000 1.238 233 G CA -1.206 43.899 45.100 0.010 0.000 0.994 233 G HN 0.633 nan 8.290 nan 0.000 0.493 234 P HA -0.037 nan 4.420 nan 0.000 0.225 234 P C 1.377 178.664 177.300 -0.021 0.000 1.148 234 P CA 1.347 64.440 63.100 -0.013 0.000 0.779 234 P CB 0.177 31.866 31.700 -0.019 0.000 0.780 235 G N -0.736 108.053 108.800 -0.018 0.000 3.042 235 G HA2 0.004 3.963 3.960 -0.003 0.000 0.212 235 G HA3 0.004 3.963 3.960 -0.003 0.000 0.212 235 G C 0.134 175.030 174.900 -0.006 0.000 1.166 235 G CA -0.058 45.027 45.100 -0.025 0.000 0.767 235 G HN 0.207 nan 8.290 nan 0.000 0.546 236 D N 0.219 120.624 120.400 0.008 0.000 2.185 236 D HA 0.316 4.955 4.640 -0.003 0.000 0.247 236 D C -0.778 175.541 176.300 0.031 0.000 1.027 236 D CA -0.501 53.513 54.000 0.024 0.000 0.861 236 D CB 2.830 43.647 40.800 0.028 0.000 1.202 236 D HN -0.021 nan 8.370 nan 0.000 0.453 237 L N 2.729 123.979 121.223 0.045 0.000 2.257 237 L HA 0.358 4.696 4.340 -0.003 0.000 0.290 237 L C -1.146 175.755 176.870 0.052 0.000 1.044 237 L CA -0.340 54.533 54.840 0.054 0.000 0.810 237 L CB 0.771 42.874 42.059 0.073 0.000 1.193 237 L HN 0.282 nan 8.230 nan 0.000 0.425 238 L N 5.631 126.884 121.223 0.049 0.000 2.282 238 L HA 0.789 5.127 4.340 -0.003 0.000 0.288 238 L C -0.427 176.474 176.870 0.051 0.000 1.033 238 L CA -0.453 54.417 54.840 0.050 0.000 0.807 238 L CB 1.414 43.502 42.059 0.049 0.000 1.209 238 L HN 0.870 nan 8.230 nan 0.000 0.423 239 A N 6.948 129.798 122.820 0.050 0.000 2.317 239 A HA 0.823 5.142 4.320 -0.003 0.000 0.327 239 A C -0.984 176.627 177.584 0.045 0.000 1.178 239 A CA -0.580 51.484 52.037 0.045 0.000 0.817 239 A CB 1.311 20.335 19.000 0.040 0.000 1.189 239 A HN 0.786 nan 8.150 nan 0.000 0.489 240 L N -0.029 121.217 121.223 0.038 0.000 2.612 240 L HA 0.859 5.197 4.340 -0.003 0.000 0.256 240 L C -0.053 176.823 176.870 0.010 0.000 0.949 240 L CA -0.873 53.986 54.840 0.032 0.000 0.867 240 L CB 1.422 43.507 42.059 0.043 0.000 1.417 240 L HN 0.835 nan 8.230 nan 0.000 0.414 241 G N 0.917 109.708 108.800 -0.016 0.000 2.442 241 G HA2 0.556 4.515 3.960 -0.003 0.000 0.249 241 G HA3 0.556 4.515 3.960 -0.003 0.000 0.249 241 G C -0.085 174.794 174.900 -0.033 0.000 1.263 241 G CA 0.048 45.121 45.100 -0.044 0.000 0.846 241 G HN 1.172 nan 8.290 nan 0.000 0.555 242 A N 4.168 126.956 122.820 -0.053 0.000 3.216 242 A HA 0.604 4.922 4.320 -0.003 0.000 0.321 242 A C -2.087 175.421 177.584 -0.126 0.000 1.042 242 A CA -1.093 50.903 52.037 -0.068 0.000 0.838 242 A CB 0.881 19.835 19.000 -0.077 0.000 1.136 242 A HN 0.580 nan 8.150 nan 0.000 0.483 243 P HA 0.274 nan 4.420 nan 0.000 0.272 243 P C 1.433 178.653 177.300 -0.133 0.000 1.223 243 P CA 0.367 63.400 63.100 -0.112 0.000 0.784 243 P CB 1.007 32.652 31.700 -0.093 0.000 0.923 244 V N 2.811 122.647 119.914 -0.131 0.000 2.370 244 V HA -0.366 3.752 4.120 -0.003 0.000 0.252 244 V C 2.753 178.779 176.094 -0.113 0.000 1.068 244 V CA 3.677 65.893 62.300 -0.140 0.000 1.061 244 V CB -1.834 29.922 31.823 -0.112 0.000 0.656 244 V HN 0.614 nan 8.190 nan 0.000 0.455 245 R N -0.074 120.376 120.500 -0.083 0.000 2.285 245 R HA 0.280 4.618 4.340 -0.003 0.000 0.213 245 R C 2.072 178.348 176.300 -0.041 0.000 1.068 245 R CA 1.807 57.872 56.100 -0.058 0.000 1.004 245 R CB -1.310 28.962 30.300 -0.047 0.000 0.873 245 R HN 1.051 nan 8.270 nan 0.000 0.467 246 R N -0.517 119.957 120.500 -0.044 0.000 2.629 246 R HA 0.663 5.001 4.340 -0.003 0.000 0.386 246 R C 1.211 177.547 176.300 0.061 0.000 1.071 246 R CA 0.547 56.655 56.100 0.013 0.000 1.104 246 R CB -1.069 29.241 30.300 0.016 0.000 1.370 246 R HN 0.813 nan 8.270 nan 0.000 0.574 247 L N -0.187 120.998 121.223 -0.062 0.000 2.928 247 L HA 0.865 5.203 4.340 -0.003 0.000 0.236 247 L C 0.690 177.592 176.870 0.055 0.000 1.290 247 L CA 0.252 54.961 54.840 -0.220 0.000 1.099 247 L CB -0.342 41.417 42.059 -0.499 0.000 1.437 247 L HN 0.585 nan 8.230 nan 0.000 0.493 248 V N -2.139 117.856 119.914 0.135 0.000 2.919 248 V HA 0.844 4.963 4.120 -0.003 0.000 0.316 248 V C 0.222 176.341 176.094 0.041 0.000 1.077 248 V CA -1.351 60.929 62.300 -0.032 0.000 0.977 248 V CB 1.349 33.151 31.823 -0.035 0.000 1.039 248 V HN 0.249 nan 8.190 nan 0.000 0.441 249 F N 3.112 123.105 119.950 0.072 0.000 2.607 249 F HA 0.465 4.990 4.527 -0.003 0.000 0.374 249 F C 1.498 177.289 175.800 -0.015 0.000 1.104 249 F CA 1.452 59.442 58.000 -0.017 0.000 1.296 249 F CB 0.372 39.357 39.000 -0.025 0.000 1.085 249 F HN 1.149 nan 8.300 nan 0.000 0.584 250 G N 0.973 109.864 108.800 0.151 0.000 2.254 250 G HA2 -0.269 3.690 3.960 -0.003 0.000 0.225 250 G HA3 -0.269 3.690 3.960 -0.003 0.000 0.225 250 G C 0.435 175.367 174.900 0.052 0.000 1.003 250 G CA 0.010 45.155 45.100 0.075 0.000 0.622 250 G HN 1.004 nan 8.290 nan 0.000 0.507 251 S N 0.218 115.962 115.700 0.073 0.000 2.587 251 S HA 0.475 4.943 4.470 -0.003 0.000 0.260 251 S C 1.490 176.123 174.600 0.054 0.000 1.353 251 S CA 1.190 59.433 58.200 0.072 0.000 0.995 251 S CB 1.093 64.363 63.200 0.116 0.000 0.912 251 S HN 0.537 nan 8.310 nan 0.000 0.568 252 T N 1.896 116.480 114.554 0.051 0.000 2.684 252 T HA -0.097 4.251 4.350 -0.003 0.000 0.267 252 T C 2.182 176.915 174.700 0.055 0.000 1.036 252 T CA 1.772 63.898 62.100 0.043 0.000 1.148 252 T CB -1.031 67.863 68.868 0.044 0.000 0.863 252 T HN 0.842 nan 8.240 nan 0.000 0.436 253 A N 1.282 124.160 122.820 0.097 0.000 1.933 253 A HA -0.129 4.189 4.320 -0.003 0.000 0.218 253 A C 2.307 179.973 177.584 0.137 0.000 1.175 253 A CA 1.497 53.627 52.037 0.154 0.000 0.628 253 A CB -0.457 18.678 19.000 0.224 0.000 0.814 253 A HN 0.395 nan 8.150 nan 0.000 0.444 254 E N 0.275 120.503 120.200 0.048 0.000 2.072 254 E HA -0.158 4.190 4.350 -0.003 0.000 0.191 254 E C 2.223 178.668 176.600 -0.258 0.000 0.985 254 E CA 0.944 57.099 56.400 -0.408 0.000 0.801 254 E CB -0.190 29.319 29.700 -0.319 0.000 0.750 254 E HN 0.635 nan 8.360 nan 0.000 0.452 255 R N -0.001 120.437 120.500 -0.102 0.000 2.115 255 R HA -0.034 4.304 4.340 -0.003 0.000 0.226 255 R C 2.505 178.773 176.300 -0.054 0.000 1.100 255 R CA 0.911 56.966 56.100 -0.074 0.000 0.980 255 R CB -0.223 30.054 30.300 -0.038 0.000 0.875 255 R HN 0.064 nan 8.270 nan 0.000 0.445 256 V N 1.673 121.572 119.914 -0.024 0.000 2.270 256 V HA -0.219 3.899 4.120 -0.003 0.000 0.245 256 V C 2.317 178.409 176.094 -0.002 0.000 1.043 256 V CA 1.693 63.994 62.300 0.002 0.000 1.014 256 V CB -0.353 31.490 31.823 0.034 0.000 0.645 256 V HN 0.210 nan 8.190 nan 0.000 0.447 257 I N -0.222 120.345 120.570 -0.004 0.000 2.286 257 I HA -0.250 3.918 4.170 -0.003 0.000 0.248 257 I C 2.723 178.821 176.117 -0.031 0.000 1.115 257 I CA 1.736 63.042 61.300 0.010 0.000 1.392 257 I CB -0.417 37.624 38.000 0.069 0.000 1.065 257 I HN 0.217 nan 8.210 nan 0.000 0.418 258 R N 1.026 121.473 120.500 -0.089 0.000 2.115 258 R HA -0.109 4.230 4.340 -0.003 0.000 0.230 258 R C 1.296 177.566 176.300 -0.050 0.000 1.111 258 R CA 1.423 57.473 56.100 -0.083 0.000 0.976 258 R CB 0.023 30.249 30.300 -0.123 0.000 0.870 258 R HN 0.385 nan 8.270 nan 0.000 0.445 259 N N 0.055 118.730 118.700 -0.040 0.000 2.205 259 N HA 0.100 4.838 4.740 -0.003 0.000 0.201 259 N C -0.522 174.981 175.510 -0.011 0.000 1.128 259 N CA 0.325 53.359 53.050 -0.027 0.000 0.867 259 N CB 1.119 39.589 38.487 -0.028 0.000 0.996 259 N HN 0.139 nan 8.380 nan 0.000 0.503 260 A N 0.955 123.772 122.820 -0.004 0.000 2.567 260 A HA -0.017 4.301 4.320 -0.003 0.000 0.240 260 A C 1.224 178.812 177.584 0.005 0.000 1.053 260 A CA 0.284 52.326 52.037 0.008 0.000 0.755 260 A CB 0.413 19.425 19.000 0.019 0.000 0.978 260 A HN 0.242 nan 8.150 nan 0.000 0.507 261 Q N 1.632 121.436 119.800 0.007 0.000 2.250 261 Q HA 0.110 4.448 4.340 -0.003 0.000 0.200 261 Q C 1.160 177.162 176.000 0.002 0.000 0.941 261 Q CA 0.854 56.658 55.803 0.002 0.000 0.872 261 Q CB 0.231 28.970 28.738 0.002 0.000 0.965 261 Q HN 0.911 nan 8.270 nan 0.000 0.480 262 G N 0.549 109.354 108.800 0.008 0.000 3.016 262 G HA2 0.447 4.405 3.960 -0.003 0.000 0.270 262 G HA3 0.447 4.405 3.960 -0.003 0.000 0.270 262 G C -2.794 172.117 174.900 0.017 0.000 1.352 262 G CA -1.414 43.689 45.100 0.006 0.000 1.060 262 G HN -0.160 nan 8.290 nan 0.000 0.538 263 P HA 0.281 nan 4.420 nan 0.000 0.266 263 P C -0.647 176.679 177.300 0.044 0.000 1.195 263 P CA -0.086 63.035 63.100 0.035 0.000 0.768 263 P CB 1.173 32.898 31.700 0.043 0.000 0.838 264 V N 4.529 124.472 119.914 0.049 0.000 2.540 264 V HA 0.337 4.455 4.120 -0.003 0.000 0.302 264 V C -0.271 175.856 176.094 0.056 0.000 1.035 264 V CA -0.660 61.672 62.300 0.054 0.000 0.873 264 V CB 1.781 33.639 31.823 0.059 0.000 0.992 264 V HN 0.330 nan 8.190 nan 0.000 0.428 265 L N 5.813 127.068 121.223 0.053 0.000 2.280 265 L HA 0.783 5.122 4.340 -0.003 0.000 0.287 265 L C 0.333 177.227 176.870 0.039 0.000 1.023 265 L CA 0.464 55.333 54.840 0.047 0.000 0.819 265 L CB 1.611 43.699 42.059 0.048 0.000 1.212 265 L HN 0.894 nan 8.230 nan 0.000 0.420 266 T N 2.432 117.005 114.554 0.032 0.000 2.912 266 T HA 0.977 5.326 4.350 -0.003 0.000 0.288 266 T C -0.405 174.292 174.700 -0.005 0.000 1.030 266 T CA -0.319 61.790 62.100 0.016 0.000 1.020 266 T CB 1.874 70.753 68.868 0.018 0.000 1.056 266 T HN 0.943 nan 8.240 nan 0.000 0.480 267 A N 1.868 124.674 122.820 -0.025 0.000 2.587 267 A HA 0.866 5.184 4.320 -0.003 0.000 0.293 267 A C -0.647 176.900 177.584 -0.062 0.000 1.087 267 A CA -1.288 50.725 52.037 -0.040 0.000 0.692 267 A CB 1.541 20.517 19.000 -0.039 0.000 1.291 267 A HN 0.943 nan 8.150 nan 0.000 0.407 268 R N 0.000 120.458 120.500 -0.069 0.000 2.786 268 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 268 R CA 0.000 56.050 56.100 -0.083 0.000 0.921 268 R CB 0.000 30.248 30.300 -0.087 0.000 0.687 268 R HN 0.000 nan 8.270 nan 0.000 0.535