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 1xdb_1_A DATA FIRST_RESID 1 DATA SEQUENCE AMRQCAIYGK GGIGKSTTTQ NLVAALAEMG KKVMIVGCDP KADSTRLILH DATA SEQUENCE SKAQNTIMEM AAEAGTVEDL ELEDVLKAGY GGVKCVESGG PEPGVGCAGR DATA SEQUENCE GVITAINFLE EEGAYEDDLD FVFYDVLGEV VCGGFAMPIR ENKAQEIYIV DATA SEQUENCE CSGEMMAMYA ANNISKGIVK YANSGSVRLG GLICNSRNTD REDELIIALA DATA SEQUENCE NKLGTQMIHF VPRDNVVQRA EIRRMTVIEY DPKAKQADEY RALARKVVDN DATA SEQUENCE KLLVIPNPIT MDELEELLME FGIMEVEDES IVGKTAEEV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.474 177.584 -0.183 0.000 1.274 1 A CA 0.000 51.977 52.037 -0.100 0.000 0.836 1 A CB 0.000 18.950 19.000 -0.083 0.000 0.831 2 M N 2.941 122.452 119.600 -0.148 0.000 2.264 2 M HA 0.370 4.849 4.480 -0.001 0.000 0.340 2 M C -0.415 175.810 176.300 -0.125 0.000 1.420 2 M CA 0.093 55.288 55.300 -0.174 0.000 1.254 2 M CB -0.617 31.939 32.600 -0.072 0.000 1.575 2 M HN 0.365 nan 8.290 nan 0.000 0.452 3 R N 2.992 123.370 120.500 -0.203 0.000 2.459 3 R HA 0.318 4.657 4.340 -0.001 0.000 0.281 3 R C -0.336 176.015 176.300 0.086 0.000 1.050 3 R CA -0.349 55.744 56.100 -0.012 0.000 1.055 3 R CB 1.024 31.399 30.300 0.125 0.000 1.045 3 R HN 0.549 nan 8.270 nan 0.000 0.495 4 Q N 2.201 122.047 119.800 0.077 0.000 2.400 4 Q HA 0.299 4.638 4.340 -0.001 0.000 0.255 4 Q C -0.975 175.062 176.000 0.062 0.000 1.008 4 Q CA -0.375 55.486 55.803 0.097 0.000 0.841 4 Q CB 1.555 30.346 28.738 0.089 0.000 1.220 4 Q HN 0.569 nan 8.270 nan 0.000 0.474 5 C N 1.522 120.787 119.300 -0.059 0.000 2.614 5 C HA 0.940 5.399 4.460 -0.001 0.000 0.320 5 C C -0.009 175.034 174.990 0.089 0.000 1.200 5 C CA -0.577 58.342 59.018 -0.164 0.000 1.700 5 C CB 1.503 28.791 27.740 -0.753 0.000 2.275 5 C HN 0.865 nan 8.230 nan 0.000 0.492 6 A N 2.241 125.219 122.820 0.264 0.000 2.414 6 A HA 0.855 5.175 4.320 -0.001 0.000 0.306 6 A C -1.205 176.673 177.584 0.490 0.000 1.054 6 A CA -0.299 51.998 52.037 0.434 0.000 0.724 6 A CB 0.708 19.979 19.000 0.451 0.000 1.267 6 A HN 0.679 nan 8.150 nan 0.000 0.418 7 I N 2.353 123.171 120.570 0.413 0.000 2.354 7 I HA 0.322 4.491 4.170 -0.001 0.000 0.286 7 I C -1.185 175.033 176.117 0.168 0.000 1.007 7 I CA -0.422 61.073 61.300 0.325 0.000 1.167 7 I CB 0.156 38.294 38.000 0.229 0.000 1.320 7 I HN 0.573 nan 8.210 nan 0.000 0.458 8 Y N 3.563 123.933 120.300 0.117 0.000 2.409 8 Y HA 0.796 5.345 4.550 -0.002 0.000 0.339 8 Y C 0.823 176.741 175.900 0.030 0.000 1.033 8 Y CA -0.301 57.834 58.100 0.057 0.000 1.094 8 Y CB 2.357 40.839 38.460 0.037 0.000 1.210 8 Y HN 0.709 nan 8.280 nan 0.000 0.456 9 G N 1.870 110.749 108.800 0.132 0.000 2.325 9 G HA2 0.311 4.270 3.960 -0.001 0.000 0.297 9 G HA3 0.311 4.270 3.960 -0.001 0.000 0.297 9 G C -1.864 173.034 174.900 -0.002 0.000 1.448 9 G CA -1.362 43.776 45.100 0.065 0.000 0.838 9 G HN 0.635 nan 8.290 nan 0.000 0.579 10 K N -0.238 120.159 120.400 -0.005 0.000 2.138 10 K HA 0.673 4.993 4.320 -0.001 0.000 0.251 10 K C 0.871 177.448 176.600 -0.037 0.000 1.015 10 K CA 0.094 56.364 56.287 -0.029 0.000 0.917 10 K CB 0.928 33.426 32.500 -0.003 0.000 1.021 10 K HN 0.939 nan 8.250 nan 0.000 0.485 11 G N -0.653 108.118 108.800 -0.048 0.000 2.684 11 G HA2 0.331 4.290 3.960 -0.001 0.000 0.255 11 G HA3 0.331 4.290 3.960 -0.001 0.000 0.255 11 G C 0.724 175.607 174.900 -0.028 0.000 1.219 11 G CA -0.559 44.514 45.100 -0.044 0.000 0.901 11 G HN 1.196 nan 8.290 nan 0.000 0.548 12 G N -1.075 107.709 108.800 -0.027 0.000 2.212 12 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.267 12 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.267 12 G C 0.786 175.674 174.900 -0.020 0.000 1.002 12 G CA 1.101 46.188 45.100 -0.022 0.000 0.729 12 G HN 1.660 nan 8.290 nan 0.000 0.517 13 I N -4.271 116.285 120.570 -0.023 0.000 4.050 13 I HA 0.568 4.737 4.170 -0.001 0.000 0.327 13 I C 1.327 177.426 176.117 -0.030 0.000 1.473 13 I CA 0.116 61.401 61.300 -0.024 0.000 1.124 13 I CB 0.368 38.357 38.000 -0.020 0.000 1.129 13 I HN 0.957 nan 8.210 nan 0.000 0.428 14 G N 2.793 111.574 108.800 -0.032 0.000 2.225 14 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.264 14 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.264 14 G C 0.739 175.619 174.900 -0.034 0.000 1.060 14 G CA 0.731 45.810 45.100 -0.034 0.000 0.833 14 G HN 0.585 nan 8.290 nan 0.000 0.498 15 K N 0.588 120.968 120.400 -0.033 0.000 1.985 15 K HA -0.128 4.192 4.320 -0.001 0.000 0.210 15 K C 2.984 179.560 176.600 -0.040 0.000 1.047 15 K CA 2.183 58.453 56.287 -0.029 0.000 0.932 15 K CB -0.340 32.142 32.500 -0.028 0.000 0.716 15 K HN 0.740 nan 8.250 nan 0.000 0.439 16 S N -0.262 115.409 115.700 -0.049 0.000 2.419 16 S HA -0.142 4.327 4.470 -0.001 0.000 0.235 16 S C 1.832 176.382 174.600 -0.084 0.000 1.019 16 S CA 1.859 60.023 58.200 -0.060 0.000 0.982 16 S CB -0.718 62.450 63.200 -0.055 0.000 0.789 16 S HN 0.367 nan 8.310 nan 0.000 0.490 17 T N 1.698 116.206 114.554 -0.078 0.000 2.812 17 T HA -0.027 4.322 4.350 -0.001 0.000 0.264 17 T C 1.945 176.571 174.700 -0.123 0.000 1.042 17 T CA 1.758 63.797 62.100 -0.101 0.000 1.140 17 T CB -0.884 67.941 68.868 -0.073 0.000 0.870 17 T HN 0.557 nan 8.240 nan 0.000 0.445 18 T N 1.888 116.407 114.554 -0.059 0.000 2.904 18 T HA -0.057 4.292 4.350 -0.001 0.000 0.267 18 T C 2.266 176.903 174.700 -0.105 0.000 1.059 18 T CA 1.243 63.337 62.100 -0.010 0.000 1.137 18 T CB -0.516 68.373 68.868 0.035 0.000 0.879 18 T HN 0.386 nan 8.240 nan 0.000 0.467 19 T N 2.303 116.783 114.554 -0.124 0.000 2.777 19 T HA -0.093 4.257 4.350 -0.001 0.000 0.266 19 T C 2.127 176.677 174.700 -0.251 0.000 1.040 19 T CA 1.072 63.063 62.100 -0.181 0.000 1.141 19 T CB -0.207 68.590 68.868 -0.118 0.000 0.868 19 T HN 0.450 nan 8.240 nan 0.000 0.444 20 Q N 0.553 120.226 119.800 -0.211 0.000 2.123 20 Q HA -0.018 4.321 4.340 -0.001 0.000 0.199 20 Q C 2.225 178.056 176.000 -0.282 0.000 0.966 20 Q CA 1.090 56.765 55.803 -0.213 0.000 0.845 20 Q CB -0.174 28.460 28.738 -0.172 0.000 0.907 20 Q HN 0.475 nan 8.270 nan 0.000 0.439 21 N N 0.300 118.767 118.700 -0.389 0.000 2.270 21 N HA -0.126 4.613 4.740 -0.001 0.000 0.181 21 N C 1.591 176.795 175.510 -0.511 0.000 1.016 21 N CA 0.411 53.082 53.050 -0.631 0.000 0.870 21 N CB 0.066 37.840 38.487 -1.187 0.000 0.979 21 N HN 0.108 nan 8.380 nan 0.000 0.431 22 L N -0.014 121.001 121.223 -0.348 0.000 2.005 22 L HA -0.051 4.289 4.340 -0.001 0.000 0.207 22 L C 1.797 178.495 176.870 -0.288 0.000 1.072 22 L CA 1.384 56.073 54.840 -0.251 0.000 0.744 22 L CB -0.615 41.258 42.059 -0.310 0.000 0.895 22 L HN -0.049 nan 8.230 nan 0.000 0.433 23 V N 0.390 120.094 119.914 -0.349 0.000 2.469 23 V HA -0.301 3.818 4.120 -0.001 0.000 0.251 23 V C 2.799 178.825 176.094 -0.114 0.000 1.064 23 V CA 1.600 63.725 62.300 -0.293 0.000 1.066 23 V CB -1.138 30.509 31.823 -0.294 0.000 0.667 23 V HN 0.662 nan 8.190 nan 0.000 0.461 24 A N -0.143 122.622 122.820 -0.092 0.000 1.898 24 A HA -0.076 4.243 4.320 -0.001 0.000 0.216 24 A C 2.455 180.089 177.584 0.083 0.000 1.181 24 A CA 1.824 53.900 52.037 0.065 0.000 0.620 24 A CB -0.781 18.178 19.000 -0.069 0.000 0.819 24 A HN 0.569 nan 8.150 nan 0.000 0.442 25 A N -0.743 122.071 122.820 -0.010 0.000 1.948 25 A HA -0.106 4.213 4.320 -0.001 0.000 0.220 25 A C 2.065 179.663 177.584 0.023 0.000 1.177 25 A CA 1.845 53.895 52.037 0.021 0.000 0.636 25 A CB -0.517 18.487 19.000 0.006 0.000 0.815 25 A HN 0.543 nan 8.150 nan 0.000 0.449 26 L N -1.118 120.099 121.223 -0.009 0.000 2.313 26 L HA 0.122 4.461 4.340 -0.001 0.000 0.214 26 L C 2.579 179.487 176.870 0.064 0.000 1.119 26 L CA 1.536 56.383 54.840 0.013 0.000 0.809 26 L CB -0.543 41.480 42.059 -0.061 0.000 0.933 26 L HN 0.351 nan 8.230 nan 0.000 0.449 27 A N -0.094 122.758 122.820 0.053 0.000 1.878 27 A HA -0.138 4.182 4.320 -0.001 0.000 0.213 27 A C 2.083 179.673 177.584 0.010 0.000 1.192 27 A CA 1.048 53.109 52.037 0.040 0.000 0.619 27 A CB -0.479 18.537 19.000 0.027 0.000 0.837 27 A HN 0.597 nan 8.150 nan 0.000 0.446 28 E N 0.620 120.837 120.200 0.028 0.000 2.204 28 E HA -0.173 4.176 4.350 -0.001 0.000 0.194 28 E C 1.647 178.260 176.600 0.022 0.000 0.989 28 E CA 1.259 57.666 56.400 0.013 0.000 0.824 28 E CB -0.680 29.060 29.700 0.067 0.000 0.756 28 E HN 0.745 nan 8.360 nan 0.000 0.477 29 M N -0.854 118.769 119.600 0.038 0.000 2.752 29 M HA 0.415 4.894 4.480 -0.001 0.000 0.216 29 M C 1.019 177.346 176.300 0.045 0.000 1.261 29 M CA 0.646 55.971 55.300 0.041 0.000 1.020 29 M CB 0.277 32.907 32.600 0.049 0.000 1.686 29 M HN 0.245 nan 8.290 nan 0.000 0.447 30 G N 0.965 109.784 108.800 0.031 0.000 2.358 30 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.224 30 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.224 30 G C 0.031 174.957 174.900 0.044 0.000 1.073 30 G CA 0.070 45.187 45.100 0.029 0.000 0.635 30 G HN 0.492 nan 8.290 nan 0.000 0.509 31 K N 1.292 121.743 120.400 0.085 0.000 2.319 31 K HA 0.579 4.898 4.320 -0.001 0.000 0.265 31 K C 0.358 177.019 176.600 0.101 0.000 1.000 31 K CA 0.324 56.682 56.287 0.119 0.000 0.943 31 K CB 0.517 33.169 32.500 0.254 0.000 0.950 31 K HN 0.316 nan 8.250 nan 0.000 0.485 32 K N 1.243 121.700 120.400 0.094 0.000 2.293 32 K HA 0.411 4.730 4.320 -0.001 0.000 0.267 32 K C -1.110 175.571 176.600 0.135 0.000 1.010 32 K CA -0.648 55.685 56.287 0.076 0.000 0.875 32 K CB 1.403 33.922 32.500 0.032 0.000 1.106 32 K HN 0.151 nan 8.250 nan 0.000 0.450 33 V N 3.864 123.865 119.914 0.146 0.000 2.823 33 V HA 0.480 4.600 4.120 -0.001 0.000 0.312 33 V C -0.625 175.543 176.094 0.124 0.000 1.072 33 V CA -0.970 61.457 62.300 0.211 0.000 0.937 33 V CB 1.988 33.963 31.823 0.252 0.000 1.013 33 V HN 0.790 nan 8.190 nan 0.000 0.430 34 M N 4.997 124.678 119.600 0.135 0.000 2.259 34 M HA 0.639 5.118 4.480 -0.001 0.000 0.304 34 M C -1.705 174.635 176.300 0.067 0.000 1.019 34 M CA -0.455 54.878 55.300 0.055 0.000 0.922 34 M CB 1.489 34.080 32.600 -0.015 0.000 1.600 34 M HN 0.576 nan 8.290 nan 0.000 0.433 35 I N 5.472 126.060 120.570 0.030 0.000 2.321 35 I HA 0.357 4.527 4.170 -0.001 0.000 0.291 35 I C -0.656 175.438 176.117 -0.038 0.000 0.998 35 I CA -0.994 60.317 61.300 0.020 0.000 1.227 35 I CB 1.418 39.424 38.000 0.011 0.000 1.368 35 I HN 0.369 nan 8.210 nan 0.000 0.466 36 V N 5.098 124.956 119.914 -0.094 0.000 2.370 36 V HA 0.391 4.510 4.120 -0.001 0.000 0.279 36 V C 0.828 176.940 176.094 0.030 0.000 1.029 36 V CA -0.585 61.679 62.300 -0.060 0.000 0.870 36 V CB 1.306 33.035 31.823 -0.157 0.000 0.984 36 V HN 0.928 nan 8.190 nan 0.000 0.451 37 G N 2.589 111.412 108.800 0.039 0.000 2.663 37 G HA2 0.253 4.213 3.960 -0.001 0.000 0.320 37 G HA3 0.253 4.213 3.960 -0.001 0.000 0.320 37 G C 0.563 175.505 174.900 0.070 0.000 0.937 37 G CA -0.234 44.893 45.100 0.044 0.000 1.332 37 G HN 0.901 nan 8.290 nan 0.000 0.461 38 C N 1.495 120.853 119.300 0.097 0.000 2.626 38 C HA 0.146 4.606 4.460 -0.001 0.000 0.266 38 C C 0.884 175.948 174.990 0.123 0.000 1.317 38 C CA -0.833 58.258 59.018 0.121 0.000 1.716 38 C CB -1.016 26.812 27.740 0.147 0.000 1.819 38 C HN 0.544 nan 8.230 nan 0.000 0.578 39 D N 0.952 121.394 120.400 0.069 0.000 2.225 39 D HA 0.167 4.807 4.640 -0.001 0.000 0.249 39 D C -1.750 174.590 176.300 0.066 0.000 1.052 39 D CA -1.072 52.964 54.000 0.059 0.000 0.909 39 D CB 1.756 42.557 40.800 0.001 0.000 1.186 39 D HN -0.034 nan 8.370 nan 0.000 0.431 40 P HA -0.033 nan 4.420 nan 0.000 0.226 40 P C 0.169 177.490 177.300 0.036 0.000 1.153 40 P CA 0.904 64.046 63.100 0.071 0.000 0.777 40 P CB 0.450 32.207 31.700 0.095 0.000 0.794 41 K N -0.329 120.084 120.400 0.021 0.000 2.098 41 K HA 0.449 4.769 4.320 -0.001 0.000 0.258 41 K C 0.692 177.294 176.600 0.003 0.000 0.973 41 K CA -0.578 55.713 56.287 0.007 0.000 0.898 41 K CB 1.266 33.765 32.500 -0.002 0.000 1.057 41 K HN -0.211 nan 8.250 nan 0.000 0.447 42 A N 2.247 125.065 122.820 -0.002 0.000 2.265 42 A HA -0.072 4.248 4.320 -0.001 0.000 0.213 42 A C 0.869 178.446 177.584 -0.011 0.000 1.255 42 A CA 0.671 52.705 52.037 -0.005 0.000 0.862 42 A CB -0.551 18.444 19.000 -0.008 0.000 0.852 42 A HN 0.712 nan 8.150 nan 0.000 0.484 43 D N -0.304 120.086 120.400 -0.015 0.000 2.378 43 D HA -0.090 4.549 4.640 -0.001 0.000 0.222 43 D C 1.299 177.580 176.300 -0.031 0.000 0.980 43 D CA 1.195 55.179 54.000 -0.025 0.000 0.907 43 D CB -0.585 40.197 40.800 -0.029 0.000 0.899 43 D HN 0.303 nan 8.370 nan 0.000 0.527 44 S N -0.415 115.271 115.700 -0.023 0.000 2.428 44 S HA -0.088 4.381 4.470 -0.001 0.000 0.230 44 S C 1.964 176.547 174.600 -0.028 0.000 1.014 44 S CA 1.494 59.680 58.200 -0.024 0.000 0.957 44 S CB -0.158 63.038 63.200 -0.006 0.000 0.784 44 S HN 0.684 nan 8.310 nan 0.000 0.499 45 T N -1.275 113.265 114.554 -0.022 0.000 2.969 45 T HA 0.298 4.647 4.350 -0.001 0.000 0.250 45 T C 1.470 176.161 174.700 -0.015 0.000 1.021 45 T CA -0.196 61.893 62.100 -0.019 0.000 1.003 45 T CB -0.076 68.786 68.868 -0.011 0.000 1.040 45 T HN 0.020 nan 8.240 nan 0.000 0.492 46 R N 1.241 121.730 120.500 -0.018 0.000 2.227 46 R HA -0.128 4.211 4.340 -0.001 0.000 0.259 46 R C 2.053 178.349 176.300 -0.006 0.000 1.139 46 R CA 2.159 58.251 56.100 -0.014 0.000 0.969 46 R CB -1.038 29.244 30.300 -0.030 0.000 0.903 46 R HN 0.490 nan 8.270 nan 0.000 0.452 47 L N -0.745 120.457 121.223 -0.035 0.000 2.209 47 L HA -0.047 4.293 4.340 -0.001 0.000 0.207 47 L C 1.924 178.800 176.870 0.009 0.000 1.094 47 L CA 0.304 55.110 54.840 -0.058 0.000 0.790 47 L CB -0.254 41.730 42.059 -0.127 0.000 0.932 47 L HN 0.167 nan 8.230 nan 0.000 0.447 48 I N -0.251 120.332 120.570 0.021 0.000 2.439 48 I HA -0.176 3.993 4.170 -0.001 0.000 0.251 48 I C 2.187 178.381 176.117 0.129 0.000 1.139 48 I CA 1.200 62.546 61.300 0.078 0.000 1.438 48 I CB -0.565 37.463 38.000 0.047 0.000 1.085 48 I HN 0.241 nan 8.210 nan 0.000 0.427 49 L N -0.263 121.014 121.223 0.089 0.000 2.446 49 L HA 0.045 4.384 4.340 -0.001 0.000 0.219 49 L C 0.711 177.626 176.870 0.075 0.000 1.116 49 L CA 0.813 55.674 54.840 0.035 0.000 0.844 49 L CB -1.205 40.861 42.059 0.013 0.000 0.970 49 L HN 0.462 nan 8.230 nan 0.000 0.457 50 H N -1.427 117.630 119.070 -0.021 0.000 2.899 50 H HA -0.153 4.402 4.556 -0.001 0.000 0.282 50 H C 0.885 176.200 175.328 -0.022 0.000 1.198 50 H CA 0.309 56.342 56.048 -0.024 0.000 1.140 50 H CB -1.287 28.468 29.762 -0.011 0.000 1.317 50 H HN 0.253 nan 8.280 nan 0.000 0.375 51 S N -0.232 115.518 115.700 0.083 0.000 2.616 51 S HA 0.203 4.672 4.470 -0.001 0.000 0.277 51 S C 1.427 176.036 174.600 0.016 0.000 1.234 51 S CA -0.800 57.421 58.200 0.036 0.000 1.028 51 S CB 1.709 64.919 63.200 0.017 0.000 0.988 51 S HN 0.264 nan 8.310 nan 0.000 0.522 52 K N 1.425 121.829 120.400 0.007 0.000 2.001 52 K HA 0.138 4.457 4.320 -0.001 0.000 0.208 52 K C 0.322 176.918 176.600 -0.007 0.000 1.048 52 K CA 1.042 57.328 56.287 -0.003 0.000 0.932 52 K CB -0.164 32.334 32.500 -0.003 0.000 0.715 52 K HN 0.716 nan 8.250 nan 0.000 0.437 53 A N 1.144 123.961 122.820 -0.006 0.000 2.500 53 A HA 0.201 4.520 4.320 -0.001 0.000 0.291 53 A C -1.014 176.565 177.584 -0.009 0.000 1.048 53 A CA -0.635 51.397 52.037 -0.008 0.000 0.791 53 A CB 1.114 20.109 19.000 -0.009 0.000 1.309 53 A HN 0.185 nan 8.150 nan 0.000 0.397 54 Q N 1.241 121.035 119.800 -0.010 0.000 2.354 54 Q HA 0.196 4.535 4.340 -0.001 0.000 0.244 54 Q C -0.334 175.656 176.000 -0.018 0.000 0.969 54 Q CA -0.339 55.456 55.803 -0.013 0.000 0.885 54 Q CB 0.445 29.175 28.738 -0.013 0.000 1.241 54 Q HN 0.744 nan 8.270 nan 0.000 0.461 55 N N 1.515 120.201 118.700 -0.023 0.000 2.452 55 N HA 0.049 4.788 4.740 -0.001 0.000 0.266 55 N C -0.744 174.742 175.510 -0.041 0.000 1.175 55 N CA 0.227 53.258 53.050 -0.030 0.000 0.945 55 N CB 0.916 39.383 38.487 -0.032 0.000 1.063 55 N HN 0.486 nan 8.380 nan 0.000 0.472 56 T N -0.397 114.132 114.554 -0.041 0.000 2.928 56 T HA 0.352 4.702 4.350 -0.001 0.000 0.284 56 T C 1.502 176.156 174.700 -0.077 0.000 1.008 56 T CA -0.782 61.288 62.100 -0.050 0.000 1.057 56 T CB 0.661 69.511 68.868 -0.030 0.000 1.018 56 T HN 0.361 nan 8.240 nan 0.000 0.493 57 I N 0.945 121.455 120.570 -0.101 0.000 2.335 57 I HA -0.164 4.005 4.170 -0.001 0.000 0.251 57 I C 2.324 178.381 176.117 -0.100 0.000 1.129 57 I CA 1.290 62.500 61.300 -0.150 0.000 1.402 57 I CB -0.241 37.662 38.000 -0.162 0.000 1.069 57 I HN 0.637 nan 8.210 nan 0.000 0.424 58 M N 0.512 120.077 119.600 -0.059 0.000 2.098 58 M HA -0.200 4.279 4.480 -0.001 0.000 0.262 58 M C 2.245 178.522 176.300 -0.040 0.000 1.072 58 M CA 1.820 57.095 55.300 -0.042 0.000 1.133 58 M CB -0.569 32.017 32.600 -0.023 0.000 1.344 58 M HN 0.243 nan 8.290 nan 0.000 0.414 59 E N -0.946 119.233 120.200 -0.035 0.000 2.204 59 E HA -0.227 4.122 4.350 -0.001 0.000 0.195 59 E C 1.824 178.401 176.600 -0.037 0.000 0.990 59 E CA 1.390 57.772 56.400 -0.030 0.000 0.821 59 E CB -0.527 29.158 29.700 -0.024 0.000 0.750 59 E HN 0.520 nan 8.360 nan 0.000 0.477 60 M N 0.493 120.060 119.600 -0.055 0.000 2.388 60 M HA 0.112 4.592 4.480 -0.001 0.000 0.265 60 M C 2.359 178.623 176.300 -0.060 0.000 1.088 60 M CA 1.008 56.272 55.300 -0.060 0.000 1.134 60 M CB 0.162 32.710 32.600 -0.086 0.000 1.384 60 M HN 0.266 nan 8.290 nan 0.000 0.447 61 A N 0.412 123.191 122.820 -0.067 0.000 1.929 61 A HA 0.093 4.413 4.320 -0.001 0.000 0.216 61 A C 2.304 179.872 177.584 -0.027 0.000 1.176 61 A CA 1.484 53.491 52.037 -0.050 0.000 0.628 61 A CB -0.688 18.281 19.000 -0.051 0.000 0.816 61 A HN 0.441 nan 8.150 nan 0.000 0.444 62 A N -0.457 122.348 122.820 -0.026 0.000 2.070 62 A HA -0.112 4.207 4.320 -0.001 0.000 0.220 62 A C 1.939 179.515 177.584 -0.013 0.000 1.159 62 A CA 1.614 53.641 52.037 -0.016 0.000 0.656 62 A CB -0.264 18.727 19.000 -0.016 0.000 0.800 62 A HN 0.478 nan 8.150 nan 0.000 0.453 63 E N -0.157 120.032 120.200 -0.017 0.000 2.011 63 E HA 0.020 4.370 4.350 -0.001 0.000 0.191 63 E C 2.255 178.849 176.600 -0.009 0.000 0.979 63 E CA 1.183 57.575 56.400 -0.014 0.000 0.822 63 E CB -0.771 28.918 29.700 -0.018 0.000 0.782 63 E HN 0.458 nan 8.360 nan 0.000 0.459 64 A N 0.043 122.857 122.820 -0.009 0.000 2.248 64 A HA 0.146 4.465 4.320 -0.001 0.000 0.210 64 A C 1.601 179.188 177.584 0.004 0.000 1.174 64 A CA 1.733 53.770 52.037 -0.000 0.000 0.750 64 A CB -0.477 18.525 19.000 0.003 0.000 0.780 64 A HN 0.412 nan 8.150 nan 0.000 0.478 65 G N -2.102 106.699 108.800 0.001 0.000 3.586 65 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.212 65 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.212 65 G C 0.557 175.462 174.900 0.008 0.000 1.411 65 G CA 0.556 45.659 45.100 0.005 0.000 0.898 65 G HN 1.153 nan 8.290 nan 0.000 0.575 66 T N -0.260 114.303 114.554 0.016 0.000 2.916 66 T HA 0.562 4.911 4.350 -0.001 0.000 0.292 66 T C 1.834 176.555 174.700 0.036 0.000 1.055 66 T CA 0.793 62.908 62.100 0.025 0.000 1.009 66 T CB 1.654 70.542 68.868 0.033 0.000 1.118 66 T HN 1.468 nan 8.240 nan 0.000 0.497 67 V N 1.440 121.382 119.914 0.046 0.000 2.546 67 V HA -0.079 4.040 4.120 -0.001 0.000 0.254 67 V C 1.636 177.843 176.094 0.189 0.000 1.076 67 V CA 1.949 64.291 62.300 0.071 0.000 1.087 67 V CB -0.888 30.991 31.823 0.094 0.000 0.674 67 V HN 0.894 nan 8.190 nan 0.000 0.470 68 E N 0.172 120.471 120.200 0.164 0.000 2.442 68 E HA -0.033 4.316 4.350 -0.001 0.000 0.195 68 E C 1.370 178.062 176.600 0.154 0.000 1.030 68 E CA 0.664 57.175 56.400 0.185 0.000 0.869 68 E CB -0.089 29.671 29.700 0.100 0.000 0.857 68 E HN 0.643 nan 8.360 nan 0.000 0.505 69 D N 0.649 121.113 120.400 0.108 0.000 2.352 69 D HA -0.003 4.637 4.640 -0.001 0.000 0.232 69 D C 0.191 176.543 176.300 0.086 0.000 1.055 69 D CA 0.537 54.583 54.000 0.077 0.000 0.891 69 D CB 0.193 41.020 40.800 0.044 0.000 0.897 69 D HN 0.200 nan 8.370 nan 0.000 0.529 70 L N 0.605 121.913 121.223 0.141 0.000 2.334 70 L HA 0.412 4.752 4.340 -0.001 0.000 0.275 70 L C 0.321 177.366 176.870 0.291 0.000 1.036 70 L CA -0.816 54.098 54.840 0.124 0.000 0.807 70 L CB 1.234 43.253 42.059 -0.066 0.000 1.231 70 L HN -0.363 nan 8.230 nan 0.000 0.438 71 E N 0.674 120.995 120.200 0.202 0.000 2.204 71 E HA 0.203 4.552 4.350 -0.001 0.000 0.276 71 E C 0.378 177.137 176.600 0.265 0.000 0.974 71 E CA -0.631 55.895 56.400 0.210 0.000 0.815 71 E CB 1.884 31.643 29.700 0.098 0.000 1.119 71 E HN 0.434 nan 8.360 nan 0.000 0.393 72 L N 3.548 124.938 121.223 0.279 0.000 2.021 72 L HA -0.274 4.065 4.340 -0.001 0.000 0.215 72 L C 1.677 178.626 176.870 0.131 0.000 1.074 72 L CA 2.452 57.451 54.840 0.266 0.000 0.760 72 L CB -0.522 41.606 42.059 0.115 0.000 0.889 72 L HN 0.775 nan 8.230 nan 0.000 0.433 73 E N -1.739 118.507 120.200 0.076 0.000 2.219 73 E HA -0.251 4.098 4.350 -0.001 0.000 0.198 73 E C 1.547 178.163 176.600 0.027 0.000 0.998 73 E CA 1.590 58.012 56.400 0.038 0.000 0.818 73 E CB -0.628 29.087 29.700 0.025 0.000 0.741 73 E HN 0.585 nan 8.360 nan 0.000 0.477 74 D N 0.637 121.056 120.400 0.032 0.000 2.194 74 D HA -0.087 4.553 4.640 -0.001 0.000 0.204 74 D C 2.215 178.502 176.300 -0.021 0.000 0.964 74 D CA 1.753 55.754 54.000 0.002 0.000 0.846 74 D CB 0.363 41.160 40.800 -0.005 0.000 0.962 74 D HN 0.374 nan 8.370 nan 0.000 0.490 75 V N -1.362 118.533 119.914 -0.031 0.000 2.672 75 V HA 0.125 4.245 4.120 -0.001 0.000 0.242 75 V C 1.003 177.077 176.094 -0.034 0.000 1.059 75 V CA -0.004 62.255 62.300 -0.068 0.000 1.081 75 V CB -0.052 31.669 31.823 -0.169 0.000 0.752 75 V HN -0.018 nan 8.190 nan 0.000 0.472 76 L N 2.890 124.112 121.223 -0.002 0.000 2.295 76 L HA 0.501 4.840 4.340 -0.001 0.000 0.288 76 L C -0.287 176.579 176.870 -0.007 0.000 1.079 76 L CA 0.491 55.330 54.840 -0.002 0.000 0.830 76 L CB 0.464 42.530 42.059 0.013 0.000 1.200 76 L HN 0.328 nan 8.230 nan 0.000 0.438 77 K N 3.649 124.040 120.400 -0.014 0.000 2.210 77 K HA 0.821 5.140 4.320 -0.001 0.000 0.236 77 K C -0.781 175.809 176.600 -0.016 0.000 1.016 77 K CA -0.632 55.645 56.287 -0.015 0.000 0.913 77 K CB 1.993 34.483 32.500 -0.017 0.000 1.141 77 K HN 0.648 nan 8.250 nan 0.000 0.462 78 A N -0.158 122.651 122.820 -0.018 0.000 2.455 78 A HA 0.721 5.041 4.320 -0.001 0.000 0.300 78 A C -0.163 177.408 177.584 -0.022 0.000 1.040 78 A CA -0.193 51.834 52.037 -0.017 0.000 0.697 78 A CB 1.794 20.782 19.000 -0.021 0.000 1.265 78 A HN 0.661 nan 8.150 nan 0.000 0.407 79 G N -0.421 108.376 108.800 -0.005 0.000 3.286 79 G HA2 0.460 4.419 3.960 -0.001 0.000 0.166 79 G HA3 0.460 4.419 3.960 -0.001 0.000 0.166 79 G C -0.418 174.503 174.900 0.035 0.000 1.155 79 G CA -0.570 44.531 45.100 0.001 0.000 0.871 79 G HN 0.964 nan 8.290 nan 0.000 0.637 80 Y N 1.570 121.845 120.300 -0.041 0.000 2.881 80 Y HA 0.244 4.794 4.550 -0.001 0.000 0.335 80 Y C 1.465 177.358 175.900 -0.011 0.000 1.263 80 Y CA 1.456 59.551 58.100 -0.009 0.000 1.572 80 Y CB 0.240 38.719 38.460 0.032 0.000 1.237 80 Y HN 1.220 nan 8.280 nan 0.000 0.568 81 G N 3.763 112.250 108.800 -0.521 0.000 2.203 81 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.263 81 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.263 81 G C 0.782 175.591 174.900 -0.152 0.000 1.012 81 G CA 0.601 45.469 45.100 -0.387 0.000 0.749 81 G HN 2.157 nan 8.290 nan 0.000 0.512 82 G N -2.304 106.435 108.800 -0.102 0.000 2.338 82 G HA2 0.025 3.985 3.960 -0.001 0.000 0.296 82 G HA3 0.025 3.985 3.960 -0.001 0.000 0.296 82 G C 0.254 175.142 174.900 -0.020 0.000 1.040 82 G CA 0.355 45.425 45.100 -0.050 0.000 1.004 82 G HN 1.588 nan 8.290 nan 0.000 0.509 83 V N 1.123 121.036 119.914 -0.002 0.000 2.385 83 V HA 0.256 4.376 4.120 -0.001 0.000 0.269 83 V C 0.901 177.003 176.094 0.014 0.000 1.043 83 V CA -0.469 61.846 62.300 0.024 0.000 0.906 83 V CB 1.247 33.101 31.823 0.053 0.000 0.995 83 V HN 0.415 nan 8.190 nan 0.000 0.467 84 K N 4.048 124.454 120.400 0.009 0.000 2.322 84 K HA 0.468 4.787 4.320 -0.001 0.000 0.283 84 K C -0.761 175.834 176.600 -0.008 0.000 1.042 84 K CA -0.254 56.029 56.287 -0.007 0.000 0.958 84 K CB 0.773 33.260 32.500 -0.021 0.000 0.984 84 K HN 0.604 nan 8.250 nan 0.000 0.473 85 C N 2.774 122.066 119.300 -0.014 0.000 2.431 85 C HA 0.544 5.003 4.460 -0.001 0.000 0.321 85 C C -0.516 174.462 174.990 -0.019 0.000 1.202 85 C CA -0.878 58.132 59.018 -0.014 0.000 1.398 85 C CB 0.940 28.675 27.740 -0.007 0.000 2.047 85 C HN 0.612 nan 8.230 nan 0.000 0.465 86 V N 1.069 120.970 119.914 -0.021 0.000 2.841 86 V HA 0.695 4.814 4.120 -0.001 0.000 0.310 86 V C -0.897 175.190 176.094 -0.012 0.000 1.090 86 V CA -0.630 61.658 62.300 -0.021 0.000 0.930 86 V CB 2.013 33.824 31.823 -0.020 0.000 1.014 86 V HN 0.775 nan 8.190 nan 0.000 0.425 87 E N 1.293 121.483 120.200 -0.017 0.000 2.158 87 E HA 0.505 4.855 4.350 -0.001 0.000 0.271 87 E C 0.861 177.455 176.600 -0.009 0.000 0.911 87 E CA 0.107 56.504 56.400 -0.006 0.000 0.767 87 E CB 2.162 31.856 29.700 -0.009 0.000 1.120 87 E HN 0.739 nan 8.360 nan 0.000 0.405 88 S N 3.328 119.038 115.700 0.017 0.000 2.355 88 S HA 0.149 4.619 4.470 -0.001 0.000 0.222 88 S C 0.664 175.267 174.600 0.005 0.000 1.031 88 S CA 1.305 59.518 58.200 0.022 0.000 0.993 88 S CB -0.556 62.682 63.200 0.064 0.000 0.859 88 S HN 1.020 nan 8.310 nan 0.000 0.453 89 G N -1.010 107.798 108.800 0.014 0.000 2.674 89 G HA2 0.291 4.250 3.960 -0.001 0.000 0.686 89 G HA3 0.291 4.250 3.960 -0.001 0.000 0.686 89 G C -0.107 174.805 174.900 0.019 0.000 1.195 89 G CA -0.506 44.597 45.100 0.006 0.000 0.776 89 G HN 0.777 nan 8.290 nan 0.000 0.654 90 G N 1.196 110.009 108.800 0.022 0.000 2.562 90 G HA2 0.812 4.772 3.960 -0.001 0.000 0.275 90 G HA3 0.812 4.772 3.960 -0.001 0.000 0.275 90 G C -1.680 173.229 174.900 0.014 0.000 1.196 90 G CA -0.621 44.499 45.100 0.034 0.000 0.908 90 G HN 0.738 nan 8.290 nan 0.000 0.524 91 P HA 0.144 nan 4.420 nan 0.000 0.271 91 P C -0.427 176.877 177.300 0.006 0.000 1.220 91 P CA -0.299 62.800 63.100 -0.003 0.000 0.768 91 P CB 1.377 33.069 31.700 -0.013 0.000 0.848 92 E N 6.148 126.348 120.200 -0.000 0.000 2.341 92 E HA 0.065 4.415 4.350 -0.001 0.000 0.256 92 E C -1.741 174.863 176.600 0.006 0.000 1.125 92 E CA -2.238 54.163 56.400 0.002 0.000 0.939 92 E CB -0.699 29.000 29.700 -0.002 0.000 0.991 92 E HN 0.313 nan 8.360 nan 0.000 0.458 93 P HA -0.131 nan 4.420 nan 0.000 0.255 93 P C 0.770 178.076 177.300 0.011 0.000 1.141 93 P CA 1.441 64.549 63.100 0.013 0.000 0.767 93 P CB 0.361 32.069 31.700 0.013 0.000 0.726 94 G N 2.017 110.824 108.800 0.012 0.000 2.475 94 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.209 94 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.209 94 G C -0.036 174.868 174.900 0.007 0.000 1.127 94 G CA 0.062 45.168 45.100 0.010 0.000 0.681 94 G HN 0.788 nan 8.290 nan 0.000 0.517 95 V N -1.517 118.399 119.914 0.004 0.000 2.919 95 V HA 0.978 5.098 4.120 -0.001 0.000 0.316 95 V C 0.571 176.662 176.094 -0.005 0.000 1.077 95 V CA -0.163 62.137 62.300 -0.001 0.000 0.977 95 V CB 1.235 33.058 31.823 -0.001 0.000 1.039 95 V HN 2.468 nan 8.190 nan 0.000 0.441 96 G N 0.232 109.025 108.800 -0.012 0.000 3.322 96 G HA2 -0.045 3.915 3.960 -0.001 0.000 0.686 96 G HA3 -0.045 3.915 3.960 -0.001 0.000 0.686 96 G C -0.462 174.417 174.900 -0.036 0.000 1.015 96 G CA -0.327 44.760 45.100 -0.022 0.000 0.826 96 G HN 1.946 nan 8.290 nan 0.000 0.538 97 C N 3.537 122.804 119.300 -0.055 0.000 2.452 97 C HA 0.759 5.219 4.460 -0.001 0.000 0.379 97 C C 2.144 177.052 174.990 -0.136 0.000 1.275 97 C CA 0.586 59.547 59.018 -0.096 0.000 2.056 97 C CB 0.405 28.092 27.740 -0.089 0.000 2.506 97 C HN 2.048 nan 8.230 nan 0.000 0.560 98 A N 4.150 126.829 122.820 -0.236 0.000 1.933 98 A HA 0.075 4.395 4.320 -0.001 0.000 0.218 98 A C 2.118 179.526 177.584 -0.293 0.000 1.175 98 A CA 2.022 53.878 52.037 -0.302 0.000 0.628 98 A CB -1.017 17.613 19.000 -0.617 0.000 0.814 98 A HN 1.339 nan 8.150 nan 0.000 0.444 99 G N -1.153 107.445 108.800 -0.337 0.000 2.484 99 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.218 99 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.218 99 G C 1.648 176.478 174.900 -0.116 0.000 1.130 99 G CA 0.496 45.460 45.100 -0.228 0.000 0.784 99 G HN 0.527 nan 8.290 nan 0.000 0.543 100 R N 0.044 120.484 120.500 -0.100 0.000 2.236 100 R HA 0.028 4.367 4.340 -0.001 0.000 0.208 100 R C 2.728 179.009 176.300 -0.032 0.000 1.036 100 R CA 0.616 56.683 56.100 -0.054 0.000 1.001 100 R CB -0.103 30.171 30.300 -0.044 0.000 0.896 100 R HN 0.347 nan 8.270 nan 0.000 0.464 101 G N 0.172 108.949 108.800 -0.039 0.000 2.394 101 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.215 101 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.215 101 G C 1.377 176.284 174.900 0.011 0.000 1.165 101 G CA 0.277 45.368 45.100 -0.014 0.000 0.784 101 G HN 0.095 nan 8.290 nan 0.000 0.535 102 V N 2.307 122.226 119.914 0.008 0.000 2.307 102 V HA -0.178 3.942 4.120 -0.001 0.000 0.245 102 V C 2.853 178.980 176.094 0.055 0.000 1.045 102 V CA 1.823 64.151 62.300 0.047 0.000 1.024 102 V CB -0.477 31.364 31.823 0.031 0.000 0.651 102 V HN 0.604 nan 8.190 nan 0.000 0.449 103 I N -1.612 118.970 120.570 0.021 0.000 2.163 103 I HA -0.221 3.949 4.170 -0.001 0.000 0.243 103 I C 2.378 178.535 176.117 0.067 0.000 1.085 103 I CA 2.157 63.476 61.300 0.031 0.000 1.347 103 I CB -1.516 36.486 38.000 0.004 0.000 1.044 103 I HN 0.189 nan 8.210 nan 0.000 0.408 104 T N 1.376 115.965 114.554 0.058 0.000 2.665 104 T HA -0.209 4.141 4.350 -0.001 0.000 0.268 104 T C 2.090 176.865 174.700 0.126 0.000 1.035 104 T CA 2.157 64.305 62.100 0.079 0.000 1.151 104 T CB -0.424 68.469 68.868 0.040 0.000 0.862 104 T HN 0.631 nan 8.240 nan 0.000 0.438 105 A N 0.465 123.348 122.820 0.106 0.000 1.929 105 A HA 0.076 4.395 4.320 -0.001 0.000 0.216 105 A C 2.258 179.978 177.584 0.227 0.000 1.176 105 A CA 0.982 53.097 52.037 0.130 0.000 0.628 105 A CB -0.542 18.518 19.000 0.100 0.000 0.816 105 A HN 0.549 nan 8.150 nan 0.000 0.444 106 I N -0.305 120.407 120.570 0.236 0.000 2.333 106 I HA -0.219 3.951 4.170 -0.001 0.000 0.246 106 I C 2.219 178.522 176.117 0.310 0.000 1.106 106 I CA 1.166 62.663 61.300 0.328 0.000 1.411 106 I CB -0.609 37.543 38.000 0.254 0.000 1.082 106 I HN 0.410 nan 8.210 nan 0.000 0.420 107 N N 0.842 119.665 118.700 0.205 0.000 2.061 107 N HA -0.269 4.471 4.740 -0.001 0.000 0.193 107 N C 1.968 177.590 175.510 0.186 0.000 1.030 107 N CA 1.495 54.641 53.050 0.160 0.000 0.856 107 N CB -0.263 38.294 38.487 0.116 0.000 1.023 107 N HN 0.195 nan 8.380 nan 0.000 0.424 108 F N 1.829 121.826 119.950 0.080 0.000 2.126 108 F HA -0.112 4.415 4.527 -0.001 0.000 0.299 108 F C 1.858 177.696 175.800 0.063 0.000 1.096 108 F CA 1.222 59.257 58.000 0.057 0.000 1.255 108 F CB -0.108 38.915 39.000 0.039 0.000 0.997 108 F HN -0.023 nan 8.300 nan 0.000 0.479 109 L N -0.311 121.095 121.223 0.305 0.000 2.313 109 L HA -0.103 4.237 4.340 -0.001 0.000 0.214 109 L C 2.199 179.147 176.870 0.130 0.000 1.119 109 L CA 0.887 55.806 54.840 0.131 0.000 0.809 109 L CB -0.636 41.445 42.059 0.036 0.000 0.933 109 L HN 0.175 nan 8.230 nan 0.000 0.449 110 E N 0.439 120.819 120.200 0.299 0.000 2.046 110 E HA -0.200 4.150 4.350 -0.001 0.000 0.190 110 E C 1.946 178.595 176.600 0.081 0.000 0.982 110 E CA 1.070 57.645 56.400 0.292 0.000 0.800 110 E CB -0.026 29.779 29.700 0.175 0.000 0.756 110 E HN 0.529 nan 8.360 nan 0.000 0.449 111 E N 0.762 120.952 120.200 -0.016 0.000 2.153 111 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 111 E C 1.179 177.679 176.600 -0.168 0.000 0.988 111 E CA 0.818 57.157 56.400 -0.102 0.000 0.811 111 E CB 0.054 29.661 29.700 -0.156 0.000 0.746 111 E HN 0.050 nan 8.360 nan 0.000 0.466 112 E N -0.422 119.633 120.200 -0.241 0.000 2.394 112 E HA 0.140 4.489 4.350 -0.001 0.000 0.191 112 E C 0.041 176.575 176.600 -0.110 0.000 1.044 112 E CA 0.138 56.407 56.400 -0.218 0.000 0.939 112 E CB 0.525 30.024 29.700 -0.335 0.000 1.089 112 E HN 0.277 nan 8.360 nan 0.000 0.456 113 G N 0.778 109.542 108.800 -0.059 0.000 2.395 113 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.292 113 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.292 113 G C 0.838 175.720 174.900 -0.029 0.000 0.953 113 G CA 0.437 45.529 45.100 -0.013 0.000 1.207 113 G HN 0.418 nan 8.290 nan 0.000 0.503 114 A N -0.801 121.973 122.820 -0.077 0.000 2.044 114 A HA 0.388 4.708 4.320 -0.001 0.000 0.213 114 A C 1.768 179.248 177.584 -0.173 0.000 1.169 114 A CA 1.464 53.406 52.037 -0.159 0.000 0.724 114 A CB 0.012 18.852 19.000 -0.268 0.000 0.840 114 A HN 0.624 nan 8.150 nan 0.000 0.463 115 Y N 0.984 121.289 120.300 0.008 0.000 2.263 115 Y HA -0.154 4.395 4.550 -0.001 0.000 0.292 115 Y C 2.489 178.388 175.900 -0.002 0.000 1.130 115 Y CA 1.427 59.533 58.100 0.010 0.000 1.179 115 Y CB 0.073 38.546 38.460 0.021 0.000 0.998 115 Y HN 0.604 nan 8.280 nan 0.000 0.532 116 E N 0.264 120.551 120.200 0.144 0.000 2.371 116 E HA -0.067 4.283 4.350 -0.001 0.000 0.194 116 E C 0.152 176.771 176.600 0.032 0.000 1.012 116 E CA 0.342 56.785 56.400 0.071 0.000 0.860 116 E CB -0.218 29.511 29.700 0.049 0.000 0.811 116 E HN 0.236 nan 8.360 nan 0.000 0.502 117 D N 1.962 122.371 120.400 0.016 0.000 2.414 117 D HA -0.050 4.589 4.640 -0.001 0.000 0.242 117 D C -0.584 175.715 176.300 -0.002 0.000 1.129 117 D CA -0.264 53.734 54.000 -0.005 0.000 0.885 117 D CB 0.892 41.677 40.800 -0.024 0.000 1.198 117 D HN -0.031 nan 8.370 nan 0.000 0.437 118 D N 2.095 122.492 120.400 -0.007 0.000 2.426 118 D HA 0.220 4.860 4.640 -0.001 0.000 0.261 118 D C -1.191 175.104 176.300 -0.008 0.000 1.245 118 D CA 0.284 54.279 54.000 -0.009 0.000 0.917 118 D CB 0.068 40.862 40.800 -0.011 0.000 1.123 118 D HN 0.206 nan 8.370 nan 0.000 0.508 119 L N 3.834 125.050 121.223 -0.011 0.000 2.505 119 L HA 0.335 4.675 4.340 -0.001 0.000 0.259 119 L C -0.308 176.529 176.870 -0.055 0.000 0.952 119 L CA -0.352 54.484 54.840 -0.007 0.000 0.840 119 L CB 2.270 44.340 42.059 0.017 0.000 1.358 119 L HN 0.422 nan 8.230 nan 0.000 0.409 120 D N 2.448 122.797 120.400 -0.085 0.000 2.379 120 D HA 0.195 4.835 4.640 -0.001 0.000 0.218 120 D C -0.461 175.478 176.300 -0.602 0.000 1.006 120 D CA 1.118 54.929 54.000 -0.315 0.000 0.893 120 D CB 0.842 41.485 40.800 -0.262 0.000 1.019 120 D HN 0.237 nan 8.370 nan 0.000 0.503 121 F N 0.817 120.814 119.950 0.078 0.000 2.578 121 F HA 0.305 4.832 4.527 -0.000 0.000 0.311 121 F C -0.400 175.437 175.800 0.062 0.000 1.094 121 F CA -1.232 56.812 58.000 0.075 0.000 0.923 121 F CB 2.361 41.489 39.000 0.213 0.000 1.230 121 F HN -0.364 nan 8.300 nan 0.000 0.450 122 V N 0.222 120.262 119.914 0.210 0.000 2.604 122 V HA 0.624 4.743 4.120 -0.001 0.000 0.305 122 V C -1.259 174.739 176.094 -0.160 0.000 1.043 122 V CA -0.994 61.339 62.300 0.056 0.000 0.888 122 V CB 1.915 33.768 31.823 0.051 0.000 0.995 122 V HN 0.591 nan 8.190 nan 0.000 0.429 123 F N 3.304 123.199 119.950 -0.091 0.000 2.553 123 F HA 0.609 5.135 4.527 -0.001 0.000 0.335 123 F C -0.654 175.062 175.800 -0.141 0.000 1.148 123 F CA -0.598 57.381 58.000 -0.036 0.000 0.963 123 F CB 1.712 40.708 39.000 -0.006 0.000 1.217 123 F HN 0.483 nan 8.300 nan 0.000 0.441 124 Y N 1.737 122.174 120.300 0.229 0.000 2.383 124 Y HA 0.248 4.798 4.550 -0.001 0.000 0.344 124 Y C 0.203 176.162 175.900 0.099 0.000 0.986 124 Y CA -0.738 57.448 58.100 0.142 0.000 1.175 124 Y CB 0.595 39.120 38.460 0.108 0.000 1.152 124 Y HN 0.402 nan 8.280 nan 0.000 0.511 125 D N 3.585 124.077 120.400 0.154 0.000 2.380 125 D HA 0.411 5.051 4.640 -0.001 0.000 0.230 125 D C -1.225 175.056 176.300 -0.031 0.000 1.154 125 D CA 0.015 54.045 54.000 0.050 0.000 0.859 125 D CB 0.636 41.451 40.800 0.025 0.000 1.045 125 D HN 0.231 nan 8.370 nan 0.000 0.495 126 V N 4.168 123.961 119.914 -0.200 0.000 2.656 126 V HA 0.307 4.427 4.120 -0.001 0.000 0.307 126 V C -0.250 175.581 176.094 -0.438 0.000 1.051 126 V CA -1.144 60.932 62.300 -0.373 0.000 0.893 126 V CB 1.841 33.156 31.823 -0.847 0.000 0.999 126 V HN 0.436 nan 8.190 nan 0.000 0.426 127 L N 3.731 124.743 121.223 -0.352 0.000 2.360 127 L HA 0.636 4.975 4.340 -0.001 0.000 0.276 127 L C 0.875 177.486 176.870 -0.431 0.000 1.121 127 L CA 0.817 55.404 54.840 -0.422 0.000 0.845 127 L CB 0.851 42.552 42.059 -0.596 0.000 1.143 127 L HN 0.797 nan 8.230 nan 0.000 0.452 128 G N 3.458 112.150 108.800 -0.180 0.000 4.829 128 G HA2 0.254 4.214 3.960 -0.001 0.000 0.320 128 G HA3 0.254 4.214 3.960 -0.001 0.000 0.320 128 G C 0.310 175.178 174.900 -0.053 0.000 1.445 128 G CA -0.224 44.901 45.100 0.043 0.000 1.151 128 G HN 0.700 nan 8.290 nan 0.000 0.572 129 E N 0.303 120.400 120.200 -0.171 0.000 2.033 129 E HA 0.148 4.498 4.350 -0.001 0.000 0.197 129 E C 1.022 177.604 176.600 -0.030 0.000 0.955 129 E CA 0.516 56.860 56.400 -0.094 0.000 0.855 129 E CB 0.085 29.700 29.700 -0.142 0.000 0.841 129 E HN 0.148 nan 8.360 nan 0.000 0.476 130 V N 1.326 121.234 119.914 -0.009 0.000 2.539 130 V HA 0.283 4.403 4.120 -0.001 0.000 0.292 130 V C -0.287 175.876 176.094 0.114 0.000 1.045 130 V CA -0.767 61.571 62.300 0.064 0.000 0.945 130 V CB 1.738 33.630 31.823 0.114 0.000 0.993 130 V HN 0.108 nan 8.190 nan 0.000 0.464 131 V N 3.979 123.949 119.914 0.093 0.000 2.240 131 V HA 0.205 4.324 4.120 -0.001 0.000 0.265 131 V C 0.402 176.579 176.094 0.139 0.000 1.073 131 V CA -0.450 61.934 62.300 0.139 0.000 0.857 131 V CB 0.224 32.079 31.823 0.054 0.000 1.114 131 V HN 1.129 nan 8.190 nan 0.000 0.469 132 C N 2.002 121.428 119.300 0.211 0.000 2.365 132 C HA 0.781 5.240 4.460 -0.001 0.000 0.374 132 C C 2.182 177.243 174.990 0.117 0.000 1.318 132 C CA 0.188 59.293 59.018 0.146 0.000 2.239 132 C CB 0.793 28.624 27.740 0.151 0.000 2.144 132 C HN 0.753 nan 8.230 nan 0.000 0.581 133 G N 0.505 109.346 108.800 0.068 0.000 2.469 133 G HA2 0.029 3.988 3.960 -0.001 0.000 0.220 133 G HA3 0.029 3.988 3.960 -0.001 0.000 0.220 133 G C 1.494 176.396 174.900 0.003 0.000 1.136 133 G CA 1.244 46.376 45.100 0.053 0.000 0.759 133 G HN 1.305 nan 8.290 nan 0.000 0.562 134 G N 0.283 109.037 108.800 -0.076 0.000 2.421 134 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.216 134 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.216 134 G C 1.536 176.238 174.900 -0.330 0.000 1.171 134 G CA 0.611 45.554 45.100 -0.262 0.000 0.775 134 G HN 0.427 nan 8.290 nan 0.000 0.543 135 F N 1.039 121.032 119.950 0.071 0.000 2.710 135 F HA 0.329 4.855 4.527 -0.001 0.000 0.298 135 F C 2.660 178.564 175.800 0.173 0.000 1.137 135 F CA 0.256 58.322 58.000 0.110 0.000 1.444 135 F CB 0.443 39.518 39.000 0.125 0.000 1.111 135 F HN 0.224 nan 8.300 nan 0.000 0.580 136 A N -0.498 122.460 122.820 0.231 0.000 2.208 136 A HA -0.044 4.275 4.320 -0.001 0.000 0.209 136 A C 1.954 179.562 177.584 0.040 0.000 1.161 136 A CA 0.332 52.465 52.037 0.159 0.000 0.782 136 A CB -0.470 18.631 19.000 0.168 0.000 0.816 136 A HN 0.284 nan 8.150 nan 0.000 0.477 137 M N 0.848 120.453 119.600 0.008 0.000 2.106 137 M HA -0.090 4.389 4.480 -0.001 0.000 0.259 137 M C -1.067 175.162 176.300 -0.118 0.000 1.068 137 M CA 1.883 57.139 55.300 -0.073 0.000 1.100 137 M CB -1.081 31.478 32.600 -0.069 0.000 1.351 137 M HN 0.148 nan 8.290 nan 0.000 0.404 138 P HA -0.075 nan 4.420 nan 0.000 0.220 138 P C 1.441 178.613 177.300 -0.212 0.000 1.148 138 P CA 1.326 64.295 63.100 -0.218 0.000 0.803 138 P CB -0.138 31.408 31.700 -0.256 0.000 0.782 139 I N -1.246 119.226 120.570 -0.165 0.000 2.296 139 I HA -0.106 4.063 4.170 -0.001 0.000 0.242 139 I C 2.678 178.519 176.117 -0.459 0.000 1.087 139 I CA 0.890 62.059 61.300 -0.219 0.000 1.393 139 I CB -0.287 37.643 38.000 -0.117 0.000 1.093 139 I HN -0.192 nan 8.210 nan 0.000 0.421 140 R N 1.105 121.189 120.500 -0.693 0.000 2.081 140 R HA -0.175 4.164 4.340 -0.001 0.000 0.235 140 R C 1.563 177.564 176.300 -0.498 0.000 1.131 140 R CA 1.466 56.937 56.100 -1.049 0.000 0.960 140 R CB 0.045 29.840 30.300 -0.840 0.000 0.856 140 R HN 0.093 nan 8.270 nan 0.000 0.436 141 E N 0.621 120.633 120.200 -0.315 0.000 2.463 141 E HA -0.037 4.313 4.350 -0.001 0.000 0.191 141 E C -0.246 176.237 176.600 -0.194 0.000 1.083 141 E CA 0.066 56.339 56.400 -0.212 0.000 0.872 141 E CB -0.370 29.234 29.700 -0.160 0.000 0.966 141 E HN 0.282 nan 8.360 nan 0.000 0.491 142 N N 0.108 118.678 118.700 -0.217 0.000 2.710 142 N HA -0.247 4.493 4.740 -0.001 0.000 0.249 142 N C 0.260 175.675 175.510 -0.159 0.000 1.059 142 N CA 0.674 53.623 53.050 -0.168 0.000 0.720 142 N CB -0.526 37.885 38.487 -0.127 0.000 0.983 142 N HN -0.013 nan 8.380 nan 0.000 0.544 143 K N -0.632 119.642 120.400 -0.210 0.000 2.356 143 K HA 0.399 4.719 4.320 -0.001 0.000 0.195 143 K C 0.222 176.697 176.600 -0.209 0.000 1.037 143 K CA 1.003 57.157 56.287 -0.222 0.000 1.014 143 K CB 0.542 32.872 32.500 -0.284 0.000 0.815 143 K HN 0.418 nan 8.250 nan 0.000 0.507 144 A N 0.353 123.032 122.820 -0.236 0.000 2.287 144 A HA 0.400 4.720 4.320 -0.001 0.000 0.317 144 A C 0.103 177.648 177.584 -0.065 0.000 1.220 144 A CA -0.472 51.502 52.037 -0.103 0.000 0.835 144 A CB 1.176 20.121 19.000 -0.092 0.000 1.180 144 A HN 0.022 nan 8.150 nan 0.000 0.500 145 Q N 0.905 120.690 119.800 -0.025 0.000 2.287 145 Q HA 0.114 4.454 4.340 -0.001 0.000 0.201 145 Q C -0.252 175.712 176.000 -0.060 0.000 0.946 145 Q CA 1.292 57.073 55.803 -0.037 0.000 0.868 145 Q CB 0.364 29.094 28.738 -0.013 0.000 0.967 145 Q HN 0.853 nan 8.270 nan 0.000 0.516 146 E N 0.350 120.514 120.200 -0.060 0.000 2.092 146 E HA 0.305 4.654 4.350 -0.001 0.000 0.271 146 E C -1.099 175.332 176.600 -0.282 0.000 0.919 146 E CA -0.413 55.878 56.400 -0.183 0.000 0.760 146 E CB 1.380 31.035 29.700 -0.074 0.000 1.106 146 E HN 0.042 nan 8.360 nan 0.000 0.408 147 I N 3.451 123.797 120.570 -0.372 0.000 2.315 147 I HA 0.165 4.334 4.170 -0.001 0.000 0.291 147 I C -0.918 174.947 176.117 -0.421 0.000 1.006 147 I CA -0.478 60.678 61.300 -0.239 0.000 1.265 147 I CB 0.134 38.020 38.000 -0.190 0.000 1.387 147 I HN 0.388 nan 8.210 nan 0.000 0.475 148 Y N 6.378 126.779 120.300 0.169 0.000 2.328 148 Y HA 0.528 5.077 4.550 -0.001 0.000 0.336 148 Y C 0.101 176.092 175.900 0.151 0.000 0.960 148 Y CA -0.750 57.434 58.100 0.140 0.000 1.134 148 Y CB 1.209 39.761 38.460 0.154 0.000 1.166 148 Y HN 0.329 nan 8.280 nan 0.000 0.464 149 I N 4.773 125.476 120.570 0.222 0.000 2.301 149 I HA 0.203 4.373 4.170 -0.001 0.000 0.292 149 I C -0.466 175.732 176.117 0.135 0.000 1.046 149 I CA -0.659 60.740 61.300 0.166 0.000 1.282 149 I CB 0.416 38.470 38.000 0.089 0.000 1.409 149 I HN 0.266 nan 8.210 nan 0.000 0.484 150 V N 6.581 126.566 119.914 0.118 0.000 2.530 150 V HA 0.262 4.381 4.120 -0.001 0.000 0.282 150 V C 0.401 176.519 176.094 0.039 0.000 1.048 150 V CA -0.231 62.106 62.300 0.063 0.000 0.997 150 V CB 0.748 32.595 31.823 0.041 0.000 0.987 150 V HN 1.034 nan 8.190 nan 0.000 0.477 151 C N 2.464 121.773 119.300 0.015 0.000 3.316 151 C HA 0.999 5.458 4.460 -0.001 0.000 0.360 151 C C -0.128 174.852 174.990 -0.018 0.000 1.560 151 C CA -0.287 58.735 59.018 0.006 0.000 1.229 151 C CB 1.402 29.153 27.740 0.018 0.000 1.823 151 C HN 0.934 nan 8.230 nan 0.000 0.440 152 S N -0.961 114.733 115.700 -0.009 0.000 2.685 152 S HA 0.738 5.207 4.470 -0.001 0.000 0.282 152 S C -0.186 174.418 174.600 0.006 0.000 1.159 152 S CA 0.186 58.377 58.200 -0.015 0.000 0.833 152 S CB 0.937 64.125 63.200 -0.020 0.000 1.151 152 S HN 2.250 nan 8.310 nan 0.000 0.485 153 G N 0.546 109.357 108.800 0.018 0.000 3.101 153 G HA2 0.462 4.422 3.960 -0.001 0.000 0.272 153 G HA3 0.462 4.422 3.960 -0.001 0.000 0.272 153 G C -0.238 174.676 174.900 0.023 0.000 0.801 153 G CA -0.063 45.048 45.100 0.017 0.000 1.978 153 G HN 0.639 nan 8.290 nan 0.000 0.591 154 E N 2.687 122.900 120.200 0.021 0.000 2.354 154 E HA 0.151 4.501 4.350 -0.001 0.000 0.283 154 E C 0.886 177.505 176.600 0.032 0.000 0.938 154 E CA -0.809 55.606 56.400 0.025 0.000 0.777 154 E CB 1.519 31.231 29.700 0.021 0.000 1.222 154 E HN 0.105 nan 8.360 nan 0.000 0.423 155 M N 4.548 124.167 119.600 0.032 0.000 2.471 155 M HA -0.244 4.236 4.480 -0.001 0.000 0.260 155 M C 1.336 177.678 176.300 0.071 0.000 1.065 155 M CA 2.336 57.660 55.300 0.038 0.000 1.075 155 M CB -0.684 31.924 32.600 0.012 0.000 1.258 155 M HN 0.708 nan 8.290 nan 0.000 0.457 156 M N 0.137 119.774 119.600 0.062 0.000 2.106 156 M HA -0.127 4.352 4.480 -0.001 0.000 0.259 156 M C 2.349 178.725 176.300 0.127 0.000 1.068 156 M CA 2.133 57.498 55.300 0.109 0.000 1.100 156 M CB -2.366 30.275 32.600 0.068 0.000 1.351 156 M HN 0.579 nan 8.290 nan 0.000 0.404 157 A N -0.724 122.140 122.820 0.073 0.000 2.015 157 A HA -0.105 4.215 4.320 -0.001 0.000 0.219 157 A C 2.234 179.851 177.584 0.055 0.000 1.163 157 A CA 1.324 53.392 52.037 0.052 0.000 0.646 157 A CB -0.480 18.537 19.000 0.028 0.000 0.806 157 A HN 0.511 nan 8.150 nan 0.000 0.448 158 M N -2.675 116.968 119.600 0.072 0.000 2.216 158 M HA -0.006 4.474 4.480 -0.001 0.000 0.264 158 M C 2.224 178.580 176.300 0.094 0.000 1.080 158 M CA 1.533 56.873 55.300 0.065 0.000 1.153 158 M CB -0.503 32.133 32.600 0.060 0.000 1.356 158 M HN 0.575 nan 8.290 nan 0.000 0.432 159 Y N 1.375 121.677 120.300 0.004 0.000 2.114 159 Y HA -0.319 4.233 4.550 0.003 0.000 0.282 159 Y C 2.416 178.321 175.900 0.008 0.000 1.165 159 Y CA 1.841 59.945 58.100 0.006 0.000 1.148 159 Y CB -0.180 38.284 38.460 0.007 0.000 0.972 159 Y HN 0.195 nan 8.280 nan 0.000 0.504 160 A N 0.545 123.338 122.820 -0.044 0.000 1.908 160 A HA -0.186 4.133 4.320 -0.001 0.000 0.218 160 A C 2.348 179.873 177.584 -0.098 0.000 1.181 160 A CA 1.940 53.915 52.037 -0.103 0.000 0.627 160 A CB -1.480 17.528 19.000 0.013 0.000 0.818 160 A HN 0.653 nan 8.150 nan 0.000 0.445 161 A N -0.384 122.411 122.820 -0.043 0.000 1.968 161 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 161 A C 2.021 179.564 177.584 -0.068 0.000 1.169 161 A CA 1.468 53.487 52.037 -0.029 0.000 0.638 161 A CB -0.650 18.351 19.000 0.002 0.000 0.812 161 A HN 0.679 nan 8.150 nan 0.000 0.446 162 N N -0.045 118.594 118.700 -0.102 0.000 2.171 162 N HA -0.130 4.610 4.740 -0.001 0.000 0.184 162 N C 1.571 176.989 175.510 -0.154 0.000 1.021 162 N CA 1.256 54.239 53.050 -0.111 0.000 0.854 162 N CB -0.232 38.200 38.487 -0.092 0.000 0.994 162 N HN 0.625 nan 8.380 nan 0.000 0.426 163 N N 0.829 119.379 118.700 -0.251 0.000 2.084 163 N HA -0.108 4.631 4.740 -0.001 0.000 0.190 163 N C 1.987 177.406 175.510 -0.153 0.000 1.030 163 N CA 0.913 53.818 53.050 -0.240 0.000 0.849 163 N CB -0.063 38.206 38.487 -0.363 0.000 1.012 163 N HN 0.244 nan 8.380 nan 0.000 0.423 164 I N 1.193 121.681 120.570 -0.136 0.000 2.151 164 I HA -0.307 3.862 4.170 -0.001 0.000 0.243 164 I C 2.343 178.353 176.117 -0.178 0.000 1.080 164 I CA 1.075 62.279 61.300 -0.160 0.000 1.339 164 I CB -0.339 37.581 38.000 -0.133 0.000 1.039 164 I HN 0.066 nan 8.210 nan 0.000 0.409 165 S N 0.571 116.191 115.700 -0.133 0.000 2.359 165 S HA -0.202 4.268 4.470 -0.001 0.000 0.224 165 S C 1.899 176.439 174.600 -0.100 0.000 1.035 165 S CA 1.374 59.508 58.200 -0.109 0.000 1.018 165 S CB -0.263 62.890 63.200 -0.080 0.000 0.876 165 S HN 0.403 nan 8.310 nan 0.000 0.448 166 K N 0.727 121.068 120.400 -0.099 0.000 2.211 166 K HA -0.065 4.254 4.320 -0.001 0.000 0.204 166 K C 2.261 178.806 176.600 -0.092 0.000 1.047 166 K CA 1.068 57.302 56.287 -0.088 0.000 0.935 166 K CB -0.436 32.012 32.500 -0.086 0.000 0.728 166 K HN 0.446 nan 8.250 nan 0.000 0.452 167 G N 1.690 110.437 108.800 -0.088 0.000 2.394 167 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.215 167 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.215 167 G C 1.447 176.333 174.900 -0.025 0.000 1.165 167 G CA 0.297 45.364 45.100 -0.055 0.000 0.784 167 G HN 0.043 nan 8.290 nan 0.000 0.535 168 I N 1.121 121.647 120.570 -0.072 0.000 2.163 168 I HA -0.138 4.032 4.170 -0.001 0.000 0.243 168 I C 2.907 179.004 176.117 -0.034 0.000 1.085 168 I CA 0.824 62.090 61.300 -0.058 0.000 1.347 168 I CB -1.373 36.568 38.000 -0.098 0.000 1.044 168 I HN 0.030 nan 8.210 nan 0.000 0.408 169 V N 0.926 120.800 119.914 -0.066 0.000 2.343 169 V HA -0.267 3.852 4.120 -0.001 0.000 0.247 169 V C 2.635 178.659 176.094 -0.116 0.000 1.051 169 V CA 1.798 64.053 62.300 -0.075 0.000 1.036 169 V CB -0.655 31.124 31.823 -0.074 0.000 0.654 169 V HN 0.304 nan 8.190 nan 0.000 0.451 170 K N 0.117 120.403 120.400 -0.190 0.000 2.044 170 K HA -0.184 4.136 4.320 -0.001 0.000 0.210 170 K C 0.882 177.213 176.600 -0.449 0.000 1.049 170 K CA 1.768 57.827 56.287 -0.380 0.000 0.927 170 K CB -0.326 31.813 32.500 -0.602 0.000 0.713 170 K HN 0.566 nan 8.250 nan 0.000 0.443 171 Y N -0.430 119.838 120.300 -0.054 0.000 2.883 171 Y HA 0.394 4.943 4.550 -0.001 0.000 0.385 171 Y C 0.945 176.813 175.900 -0.053 0.000 1.067 171 Y CA -0.212 57.858 58.100 -0.051 0.000 1.682 171 Y CB -0.042 38.384 38.460 -0.058 0.000 1.606 171 Y HN 0.081 nan 8.280 nan 0.000 0.508 172 A N 0.585 123.417 122.820 0.019 0.000 1.861 172 A HA -0.106 4.214 4.320 -0.001 0.000 0.212 172 A C 1.946 179.537 177.584 0.011 0.000 1.199 172 A CA 1.084 53.124 52.037 0.004 0.000 0.613 172 A CB -0.175 18.811 19.000 -0.024 0.000 0.846 172 A HN 0.498 nan 8.150 nan 0.000 0.446 173 N N 0.765 119.468 118.700 0.005 0.000 2.515 173 N HA -0.082 4.657 4.740 -0.001 0.000 0.185 173 N C 1.542 177.067 175.510 0.023 0.000 1.109 173 N CA 1.291 54.344 53.050 0.006 0.000 0.903 173 N CB 0.012 38.495 38.487 -0.008 0.000 0.969 173 N HN 0.642 nan 8.380 nan 0.000 0.450 174 S N -0.980 114.752 115.700 0.054 0.000 2.483 174 S HA 0.348 4.817 4.470 -0.001 0.000 0.221 174 S C 1.045 175.663 174.600 0.030 0.000 1.030 174 S CA 0.294 58.532 58.200 0.064 0.000 0.925 174 S CB 0.856 64.146 63.200 0.150 0.000 0.795 174 S HN 0.316 nan 8.310 nan 0.000 0.511 175 G N 0.939 109.753 108.800 0.023 0.000 2.494 175 G HA2 0.390 4.350 3.960 -0.001 0.000 0.308 175 G HA3 0.390 4.350 3.960 -0.001 0.000 0.308 175 G C -0.460 174.436 174.900 -0.006 0.000 1.263 175 G CA -0.078 45.021 45.100 -0.002 0.000 0.840 175 G HN 0.482 nan 8.290 nan 0.000 0.479 176 S N -0.248 115.441 115.700 -0.018 0.000 2.942 176 S HA 0.290 4.759 4.470 -0.001 0.000 0.244 176 S C 0.380 174.962 174.600 -0.030 0.000 1.011 176 S CA -0.119 58.069 58.200 -0.021 0.000 1.102 176 S CB -0.529 62.658 63.200 -0.021 0.000 0.812 176 S HN 0.932 nan 8.310 nan 0.000 0.486 177 V N 2.268 122.164 119.914 -0.030 0.000 2.385 177 V HA 0.559 4.678 4.120 -0.001 0.000 0.269 177 V C 0.168 176.232 176.094 -0.050 0.000 1.043 177 V CA -0.605 61.668 62.300 -0.046 0.000 0.906 177 V CB -0.038 31.763 31.823 -0.036 0.000 0.995 177 V HN 0.395 nan 8.190 nan 0.000 0.467 178 R N 3.521 123.976 120.500 -0.075 0.000 2.725 178 R HA 0.502 4.841 4.340 -0.001 0.000 0.277 178 R C -1.172 175.043 176.300 -0.142 0.000 0.987 178 R CA -1.107 54.942 56.100 -0.086 0.000 0.901 178 R CB 2.436 32.698 30.300 -0.063 0.000 1.207 178 R HN 0.631 nan 8.270 nan 0.000 0.463 179 L N 2.009 123.153 121.223 -0.131 0.000 2.407 179 L HA 0.323 4.662 4.340 -0.001 0.000 0.282 179 L C 1.077 177.846 176.870 -0.169 0.000 1.110 179 L CA 0.643 55.385 54.840 -0.163 0.000 0.863 179 L CB 0.795 42.793 42.059 -0.101 0.000 1.207 179 L HN 0.888 nan 8.230 nan 0.000 0.454 180 G N 3.226 111.810 108.800 -0.360 0.000 2.511 180 G HA2 0.439 4.399 3.960 -0.001 0.000 0.217 180 G HA3 0.439 4.399 3.960 -0.001 0.000 0.217 180 G C 0.582 175.539 174.900 0.094 0.000 1.133 180 G CA 0.550 45.495 45.100 -0.257 0.000 0.792 180 G HN 1.173 nan 8.290 nan 0.000 0.539 181 G N -1.303 107.561 108.800 0.106 0.000 2.350 181 G HA2 0.330 4.290 3.960 -0.001 0.000 0.304 181 G HA3 0.330 4.290 3.960 -0.001 0.000 0.304 181 G C -1.506 173.532 174.900 0.231 0.000 1.421 181 G CA -1.064 44.170 45.100 0.223 0.000 0.934 181 G HN 0.336 nan 8.290 nan 0.000 0.632 182 L N 0.261 121.581 121.223 0.163 0.000 2.317 182 L HA 0.665 5.005 4.340 -0.001 0.000 0.281 182 L C -0.112 176.834 176.870 0.126 0.000 1.024 182 L CA -0.903 54.014 54.840 0.128 0.000 0.810 182 L CB 1.831 43.936 42.059 0.077 0.000 1.240 182 L HN 0.388 nan 8.230 nan 0.000 0.427 183 I N 2.287 122.921 120.570 0.106 0.000 2.362 183 I HA 0.241 4.411 4.170 -0.001 0.000 0.289 183 I C -0.253 175.865 176.117 0.001 0.000 0.994 183 I CA -0.382 60.957 61.300 0.065 0.000 1.158 183 I CB 2.006 40.037 38.000 0.051 0.000 1.315 183 I HN 0.604 nan 8.210 nan 0.000 0.451 184 C N 6.784 126.051 119.300 -0.054 0.000 2.307 184 C HA 0.418 4.878 4.460 -0.001 0.000 0.340 184 C C -0.037 174.720 174.990 -0.388 0.000 1.275 184 C CA -0.511 58.406 59.018 -0.168 0.000 1.811 184 C CB -0.317 27.373 27.740 -0.082 0.000 2.372 184 C HN 0.658 nan 8.230 nan 0.000 0.531 185 N N 3.629 122.163 118.700 -0.277 0.000 2.439 185 N HA 0.223 4.963 4.740 -0.001 0.000 0.249 185 N C -0.244 175.091 175.510 -0.291 0.000 1.003 185 N CA 0.274 53.154 53.050 -0.282 0.000 0.942 185 N CB 1.706 40.113 38.487 -0.133 0.000 1.115 185 N HN 0.772 nan 8.380 nan 0.000 0.505 186 S N 1.509 116.954 115.700 -0.425 0.000 2.558 186 S HA 0.060 4.530 4.470 -0.001 0.000 0.288 186 S C 0.951 175.519 174.600 -0.054 0.000 1.318 186 S CA -0.168 57.914 58.200 -0.197 0.000 1.056 186 S CB 0.323 63.472 63.200 -0.086 0.000 0.853 186 S HN 0.668 nan 8.310 nan 0.000 0.505 187 R N 2.346 122.856 120.500 0.016 0.000 2.642 187 R HA 0.296 4.636 4.340 -0.001 0.000 0.435 187 R C -0.200 176.126 176.300 0.044 0.000 1.046 187 R CA -0.231 55.881 56.100 0.019 0.000 1.103 187 R CB -1.284 29.023 30.300 0.011 0.000 1.425 187 R HN 0.778 nan 8.270 nan 0.000 0.586 188 N N 0.704 119.447 118.700 0.072 0.000 2.708 188 N HA -0.186 4.553 4.740 -0.001 0.000 0.251 188 N C -1.026 174.521 175.510 0.062 0.000 1.017 188 N CA 1.356 54.451 53.050 0.075 0.000 0.742 188 N CB -0.578 37.940 38.487 0.051 0.000 0.943 188 N HN 0.358 nan 8.380 nan 0.000 0.539 189 T N -0.713 113.887 114.554 0.076 0.000 2.837 189 T HA 0.120 4.469 4.350 -0.001 0.000 0.285 189 T C 0.998 175.742 174.700 0.073 0.000 0.984 189 T CA -0.691 61.449 62.100 0.066 0.000 1.049 189 T CB 1.464 70.370 68.868 0.064 0.000 0.947 189 T HN 0.080 nan 8.240 nan 0.000 0.472 190 D N 2.049 122.485 120.400 0.060 0.000 2.321 190 D HA -0.157 4.483 4.640 -0.001 0.000 0.194 190 D C 1.817 178.152 176.300 0.059 0.000 1.013 190 D CA 1.679 55.711 54.000 0.053 0.000 0.863 190 D CB 0.219 41.051 40.800 0.053 0.000 1.011 190 D HN 0.297 nan 8.370 nan 0.000 0.457 191 R N 0.475 121.036 120.500 0.101 0.000 2.317 191 R HA 0.048 4.388 4.340 -0.001 0.000 0.208 191 R C 1.650 178.005 176.300 0.093 0.000 0.914 191 R CA 0.164 56.356 56.100 0.153 0.000 1.060 191 R CB -0.318 30.171 30.300 0.315 0.000 1.015 191 R HN 0.557 nan 8.270 nan 0.000 0.498 192 E N 2.032 122.276 120.200 0.073 0.000 2.160 192 E HA -0.229 4.121 4.350 -0.001 0.000 0.195 192 E C 0.525 177.180 176.600 0.091 0.000 0.991 192 E CA 1.904 58.350 56.400 0.076 0.000 0.810 192 E CB 0.050 29.838 29.700 0.148 0.000 0.742 192 E HN 0.273 nan 8.360 nan 0.000 0.466 193 D N 1.747 122.159 120.400 0.019 0.000 2.092 193 D HA -0.292 4.348 4.640 -0.001 0.000 0.193 193 D C 1.853 178.117 176.300 -0.060 0.000 0.994 193 D CA 1.991 55.934 54.000 -0.094 0.000 0.828 193 D CB -0.847 39.641 40.800 -0.520 0.000 0.963 193 D HN 0.725 nan 8.370 nan 0.000 0.450 194 E N 0.156 120.312 120.200 -0.073 0.000 2.285 194 E HA -0.061 4.289 4.350 -0.001 0.000 0.194 194 E C 2.093 178.507 176.600 -0.311 0.000 0.997 194 E CA 0.114 56.481 56.400 -0.054 0.000 0.845 194 E CB -0.298 29.481 29.700 0.131 0.000 0.782 194 E HN 0.234 nan 8.360 nan 0.000 0.491 195 L N 1.408 122.303 121.223 -0.546 0.000 2.056 195 L HA -0.083 4.256 4.340 -0.001 0.000 0.207 195 L C 2.079 178.701 176.870 -0.412 0.000 1.078 195 L CA 1.396 55.686 54.840 -0.917 0.000 0.749 195 L CB -0.257 41.419 42.059 -0.638 0.000 0.901 195 L HN 0.103 nan 8.230 nan 0.000 0.433 196 I N -0.245 120.213 120.570 -0.187 0.000 2.546 196 I HA -0.179 3.991 4.170 -0.001 0.000 0.255 196 I C 2.418 178.502 176.117 -0.055 0.000 1.163 196 I CA 1.070 62.326 61.300 -0.073 0.000 1.457 196 I CB -0.823 37.190 38.000 0.021 0.000 1.092 196 I HN 0.300 nan 8.210 nan 0.000 0.434 197 I N 0.608 121.140 120.570 -0.064 0.000 2.617 197 I HA -0.126 4.044 4.170 -0.001 0.000 0.256 197 I C 2.707 178.804 176.117 -0.034 0.000 1.167 197 I CA 0.769 62.053 61.300 -0.026 0.000 1.469 197 I CB -0.468 37.527 38.000 -0.008 0.000 1.098 197 I HN 0.048 nan 8.210 nan 0.000 0.436 198 A N 1.509 124.274 122.820 -0.092 0.000 1.858 198 A HA -0.216 4.103 4.320 -0.001 0.000 0.216 198 A C 2.281 179.845 177.584 -0.034 0.000 1.190 198 A CA 1.595 53.603 52.037 -0.049 0.000 0.617 198 A CB -0.848 18.074 19.000 -0.130 0.000 0.827 198 A HN 0.362 nan 8.150 nan 0.000 0.443 199 L N -0.111 121.068 121.223 -0.073 0.000 2.012 199 L HA -0.092 4.248 4.340 -0.001 0.000 0.210 199 L C 2.699 179.563 176.870 -0.011 0.000 1.073 199 L CA 2.356 57.175 54.840 -0.035 0.000 0.748 199 L CB -0.978 41.056 42.059 -0.041 0.000 0.891 199 L HN 0.373 nan 8.230 nan 0.000 0.431 200 A N 0.200 123.016 122.820 -0.007 0.000 1.892 200 A HA -0.309 4.010 4.320 -0.001 0.000 0.218 200 A C 2.208 179.801 177.584 0.016 0.000 1.188 200 A CA 2.232 54.276 52.037 0.012 0.000 0.631 200 A CB -1.135 17.879 19.000 0.024 0.000 0.822 200 A HN 0.789 nan 8.150 nan 0.000 0.447 201 N N -1.127 117.582 118.700 0.016 0.000 2.333 201 N HA -0.124 4.615 4.740 -0.001 0.000 0.178 201 N C 1.516 177.037 175.510 0.018 0.000 1.018 201 N CA 1.463 54.525 53.050 0.020 0.000 0.882 201 N CB -0.214 38.288 38.487 0.025 0.000 0.984 201 N HN 0.247 nan 8.380 nan 0.000 0.434 202 K N 1.058 121.469 120.400 0.018 0.000 2.209 202 K HA 0.099 4.419 4.320 -0.001 0.000 0.204 202 K C 2.026 178.633 176.600 0.011 0.000 1.048 202 K CA 0.698 56.996 56.287 0.019 0.000 0.940 202 K CB -0.202 32.311 32.500 0.023 0.000 0.729 202 K HN 0.251 nan 8.250 nan 0.000 0.451 203 L N -2.047 119.180 121.223 0.007 0.000 2.209 203 L HA 0.124 4.463 4.340 -0.001 0.000 0.207 203 L C 1.177 178.048 176.870 0.001 0.000 1.094 203 L CA 0.714 55.555 54.840 0.000 0.000 0.790 203 L CB 0.029 42.086 42.059 -0.004 0.000 0.932 203 L HN 0.477 nan 8.230 nan 0.000 0.447 204 G N -0.462 108.343 108.800 0.007 0.000 2.141 204 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.164 204 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.164 204 G C 0.152 175.060 174.900 0.013 0.000 1.009 204 G CA 0.101 45.206 45.100 0.009 0.000 0.677 204 G HN 0.245 nan 8.290 nan 0.000 0.508 205 T N -0.893 113.673 114.554 0.019 0.000 2.742 205 T HA 0.681 5.030 4.350 -0.001 0.000 0.282 205 T C 0.144 174.870 174.700 0.043 0.000 1.025 205 T CA 0.461 62.579 62.100 0.031 0.000 1.020 205 T CB 1.427 70.312 68.868 0.029 0.000 1.317 205 T HN 0.492 nan 8.240 nan 0.000 0.538 206 Q N 0.655 120.493 119.800 0.062 0.000 2.293 206 Q HA 0.599 4.939 4.340 -0.001 0.000 0.216 206 Q C -0.411 175.635 176.000 0.077 0.000 1.003 206 Q CA -0.804 55.038 55.803 0.065 0.000 0.995 206 Q CB 0.673 29.455 28.738 0.073 0.000 1.172 206 Q HN 0.568 nan 8.270 nan 0.000 0.518 207 M N 1.701 121.345 119.600 0.073 0.000 3.157 207 M HA 0.317 4.797 4.480 -0.001 0.000 0.213 207 M C -0.185 176.176 176.300 0.102 0.000 1.177 207 M CA -0.245 55.106 55.300 0.085 0.000 1.109 207 M CB 0.040 32.682 32.600 0.070 0.000 1.262 207 M HN 0.934 nan 8.290 nan 0.000 0.570 208 I N 1.445 122.092 120.570 0.128 0.000 2.576 208 I HA -0.264 3.906 4.170 -0.001 0.000 0.263 208 I C -0.338 175.903 176.117 0.206 0.000 1.183 208 I CA 1.651 63.037 61.300 0.142 0.000 1.432 208 I CB -0.004 38.082 38.000 0.144 0.000 1.100 208 I HN 0.696 nan 8.210 nan 0.000 0.452 209 H N -2.040 117.059 119.070 0.048 0.000 3.037 209 H HA 0.365 4.920 4.556 -0.001 0.000 0.336 209 H C -1.745 173.638 175.328 0.093 0.000 1.323 209 H CA -0.673 55.404 56.048 0.048 0.000 1.159 209 H CB 1.385 31.140 29.762 -0.012 0.000 1.882 209 H HN -0.057 nan 8.280 nan 0.000 0.535 210 F N 2.986 122.761 119.950 -0.291 0.000 2.539 210 F HA 0.536 5.062 4.527 -0.001 0.000 0.328 210 F C -1.417 174.336 175.800 -0.078 0.000 1.148 210 F CA -0.596 57.318 58.000 -0.142 0.000 0.940 210 F CB 1.084 39.983 39.000 -0.169 0.000 1.194 210 F HN 0.276 nan 8.300 nan 0.000 0.438 211 V N 7.785 127.456 119.914 -0.405 0.000 2.318 211 V HA 0.355 4.474 4.120 -0.001 0.000 0.271 211 V C -2.199 173.669 176.094 -0.377 0.000 1.030 211 V CA -1.863 60.265 62.300 -0.286 0.000 0.844 211 V CB 0.763 32.446 31.823 -0.235 0.000 1.015 211 V HN 0.561 nan 8.190 nan 0.000 0.460 212 P HA 0.246 nan 4.420 nan 0.000 0.275 212 P C -0.359 176.929 177.300 -0.021 0.000 1.227 212 P CA -0.610 62.521 63.100 0.052 0.000 0.781 212 P CB 0.573 32.337 31.700 0.108 0.000 0.906 213 R N 2.476 122.984 120.500 0.013 0.000 2.612 213 R HA 0.116 4.456 4.340 -0.001 0.000 0.273 213 R C -0.323 175.985 176.300 0.013 0.000 1.376 213 R CA 0.032 56.132 56.100 -0.001 0.000 1.171 213 R CB -0.755 29.548 30.300 0.006 0.000 1.151 213 R HN 0.362 nan 8.270 nan 0.000 0.560 214 D N 1.777 122.181 120.400 0.008 0.000 2.198 214 D HA -0.017 4.622 4.640 -0.001 0.000 0.245 214 D C -0.657 175.653 176.300 0.017 0.000 1.079 214 D CA -0.254 53.756 54.000 0.017 0.000 0.854 214 D CB 0.997 41.808 40.800 0.019 0.000 1.148 214 D HN 0.540 nan 8.370 nan 0.000 0.456 215 N N 3.995 122.705 118.700 0.016 0.000 3.303 215 N HA 0.056 4.795 4.740 -0.001 0.000 0.304 215 N C 0.077 175.594 175.510 0.012 0.000 1.302 215 N CA -0.095 52.958 53.050 0.006 0.000 1.213 215 N CB 0.302 38.793 38.487 0.006 0.000 1.481 215 N HN 0.187 nan 8.380 nan 0.000 0.546 216 V N 1.586 121.508 119.914 0.014 0.000 3.332 216 V HA -0.007 4.113 4.120 -0.001 0.000 0.263 216 V C 1.545 177.611 176.094 -0.048 0.000 1.562 216 V CA 0.190 62.505 62.300 0.024 0.000 1.040 216 V CB 0.588 32.474 31.823 0.104 0.000 0.857 216 V HN 0.205 nan 8.190 nan 0.000 0.428 217 V N 0.539 120.443 119.914 -0.016 0.000 2.261 217 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 217 V C 2.501 178.531 176.094 -0.108 0.000 1.047 217 V CA 2.550 64.831 62.300 -0.033 0.000 1.015 217 V CB -0.704 31.136 31.823 0.029 0.000 0.642 217 V HN 0.517 nan 8.190 nan 0.000 0.446 218 Q N -0.080 119.668 119.800 -0.087 0.000 2.050 218 Q HA -0.137 4.202 4.340 -0.001 0.000 0.202 218 Q C 2.367 178.273 176.000 -0.157 0.000 0.980 218 Q CA 1.638 57.380 55.803 -0.101 0.000 0.840 218 Q CB -0.447 28.252 28.738 -0.065 0.000 0.898 218 Q HN 0.491 nan 8.270 nan 0.000 0.424 219 R N -0.619 119.771 120.500 -0.184 0.000 2.189 219 R HA 0.044 4.383 4.340 -0.001 0.000 0.223 219 R C 1.847 177.797 176.300 -0.583 0.000 1.092 219 R CA 0.946 56.878 56.100 -0.279 0.000 0.989 219 R CB -0.086 30.107 30.300 -0.178 0.000 0.876 219 R HN 0.255 nan 8.270 nan 0.000 0.457 220 A N 1.004 123.454 122.820 -0.616 0.000 1.984 220 A HA -0.112 4.208 4.320 -0.001 0.000 0.214 220 A C 1.844 179.181 177.584 -0.412 0.000 1.173 220 A CA 0.903 52.493 52.037 -0.744 0.000 0.673 220 A CB -0.134 18.563 19.000 -0.504 0.000 0.830 220 A HN 0.472 nan 8.150 nan 0.000 0.453 221 E N -0.262 119.766 120.200 -0.287 0.000 2.285 221 E HA -0.023 4.326 4.350 -0.001 0.000 0.194 221 E C 1.692 178.185 176.600 -0.178 0.000 0.997 221 E CA 0.717 56.993 56.400 -0.208 0.000 0.845 221 E CB -0.294 29.312 29.700 -0.157 0.000 0.782 221 E HN 0.549 nan 8.360 nan 0.000 0.491 222 I N 0.881 121.340 120.570 -0.184 0.000 2.676 222 I HA -0.109 4.061 4.170 -0.001 0.000 0.259 222 I C 1.746 177.780 176.117 -0.139 0.000 1.194 222 I CA 0.588 61.805 61.300 -0.138 0.000 1.473 222 I CB 0.132 38.059 38.000 -0.121 0.000 1.096 222 I HN 0.017 nan 8.210 nan 0.000 0.443 223 R N 0.741 121.127 120.500 -0.191 0.000 2.356 223 R HA 0.209 4.548 4.340 -0.001 0.000 0.234 223 R C 0.010 176.184 176.300 -0.210 0.000 0.929 223 R CA -0.155 55.842 56.100 -0.171 0.000 1.084 223 R CB 0.119 30.315 30.300 -0.173 0.000 1.105 223 R HN 0.206 nan 8.270 nan 0.000 0.515 224 R N 1.043 121.427 120.500 -0.193 0.000 3.336 224 R HA -0.174 4.166 4.340 -0.001 0.000 0.260 224 R C -0.262 175.868 176.300 -0.284 0.000 1.032 224 R CA 1.149 57.142 56.100 -0.179 0.000 0.693 224 R CB -1.757 28.486 30.300 -0.094 0.000 1.134 224 R HN 0.362 nan 8.270 nan 0.000 0.433 225 M N -3.537 115.878 119.600 -0.308 0.000 2.721 225 M HA 0.462 4.942 4.480 -0.001 0.000 0.271 225 M C 0.114 176.244 176.300 -0.284 0.000 1.259 225 M CA -1.049 54.045 55.300 -0.343 0.000 0.835 225 M CB 1.801 34.108 32.600 -0.489 0.000 1.689 225 M HN 0.005 nan 8.290 nan 0.000 0.470 226 T N -0.715 113.649 114.554 -0.316 0.000 2.726 226 T HA 0.325 4.675 4.350 -0.001 0.000 0.294 226 T C 1.072 175.618 174.700 -0.257 0.000 1.013 226 T CA -0.731 61.169 62.100 -0.334 0.000 0.996 226 T CB 0.932 69.540 68.868 -0.432 0.000 1.016 226 T HN 0.496 nan 8.240 nan 0.000 0.529 227 V N 0.447 120.220 119.914 -0.235 0.000 2.649 227 V HA -0.055 4.064 4.120 -0.001 0.000 0.248 227 V C 2.544 178.624 176.094 -0.023 0.000 1.054 227 V CA 0.684 62.956 62.300 -0.048 0.000 1.073 227 V CB -0.746 31.115 31.823 0.064 0.000 0.699 227 V HN 0.744 nan 8.190 nan 0.000 0.463 228 I N 0.551 121.051 120.570 -0.116 0.000 2.335 228 I HA -0.247 3.923 4.170 -0.001 0.000 0.251 228 I C 2.439 178.506 176.117 -0.083 0.000 1.129 228 I CA 1.838 63.105 61.300 -0.054 0.000 1.402 228 I CB -0.805 37.161 38.000 -0.056 0.000 1.069 228 I HN 0.525 nan 8.210 nan 0.000 0.424 229 E N -0.176 119.846 120.200 -0.296 0.000 2.060 229 E HA -0.209 4.140 4.350 -0.001 0.000 0.189 229 E C 2.291 178.873 176.600 -0.029 0.000 0.974 229 E CA 0.494 56.722 56.400 -0.286 0.000 0.808 229 E CB -0.134 29.193 29.700 -0.621 0.000 0.768 229 E HN 0.352 nan 8.360 nan 0.000 0.453 230 Y N 1.426 121.633 120.300 -0.154 0.000 2.079 230 Y HA -0.132 4.418 4.550 -0.000 0.000 0.267 230 Y C 0.795 176.669 175.900 -0.043 0.000 1.104 230 Y CA 1.822 59.867 58.100 -0.093 0.000 1.086 230 Y CB 0.098 38.495 38.460 -0.105 0.000 0.989 230 Y HN -0.082 nan 8.280 nan 0.000 0.477 231 D N 0.820 121.195 120.400 -0.040 0.000 2.458 231 D HA 0.213 4.853 4.640 -0.001 0.000 0.258 231 D C -2.016 174.282 176.300 -0.004 0.000 1.134 231 D CA -2.404 51.518 54.000 -0.131 0.000 0.915 231 D CB 0.952 41.670 40.800 -0.136 0.000 1.028 231 D HN 0.161 nan 8.370 nan 0.000 0.508 232 P HA -0.121 nan 4.420 nan 0.000 0.220 232 P C -0.078 177.241 177.300 0.032 0.000 1.148 232 P CA 0.614 63.736 63.100 0.036 0.000 0.803 232 P CB 0.319 32.046 31.700 0.044 0.000 0.782 233 K N 0.518 120.925 120.400 0.011 0.000 2.265 233 K HA 0.547 4.866 4.320 -0.001 0.000 0.242 233 K C -0.125 176.484 176.600 0.015 0.000 1.137 233 K CA -0.336 55.959 56.287 0.012 0.000 1.082 233 K CB 0.541 33.041 32.500 -0.000 0.000 1.731 233 K HN 0.049 nan 8.250 nan 0.000 0.392 234 A N 1.040 123.881 122.820 0.035 0.000 2.556 234 A HA 0.343 4.663 4.320 -0.001 0.000 0.294 234 A C 0.355 177.966 177.584 0.044 0.000 1.091 234 A CA -0.818 51.246 52.037 0.044 0.000 0.704 234 A CB 1.193 20.235 19.000 0.071 0.000 1.300 234 A HN 0.404 nan 8.150 nan 0.000 0.406 235 K N -0.137 120.285 120.400 0.036 0.000 2.009 235 K HA -0.201 4.119 4.320 -0.001 0.000 0.210 235 K C 1.944 178.552 176.600 0.013 0.000 1.049 235 K CA 2.103 58.404 56.287 0.024 0.000 0.929 235 K CB -0.049 32.463 32.500 0.020 0.000 0.714 235 K HN 0.700 nan 8.250 nan 0.000 0.440 236 Q N 0.743 120.553 119.800 0.016 0.000 2.096 236 Q HA -0.118 4.222 4.340 -0.001 0.000 0.204 236 Q C 1.852 177.853 176.000 0.001 0.000 0.982 236 Q CA 1.905 57.687 55.803 -0.036 0.000 0.850 236 Q CB -0.352 28.406 28.738 0.034 0.000 0.901 236 Q HN 0.345 nan 8.270 nan 0.000 0.422 237 A N 0.483 123.385 122.820 0.136 0.000 1.917 237 A HA -0.233 4.087 4.320 -0.001 0.000 0.219 237 A C 1.848 179.510 177.584 0.131 0.000 1.182 237 A CA 1.967 54.128 52.037 0.206 0.000 0.633 237 A CB -0.739 18.340 19.000 0.132 0.000 0.819 237 A HN 0.449 nan 8.150 nan 0.000 0.448 238 D N -0.747 119.689 120.400 0.060 0.000 2.224 238 D HA -0.081 4.559 4.640 -0.001 0.000 0.205 238 D C 1.768 178.077 176.300 0.016 0.000 0.965 238 D CA 0.679 54.704 54.000 0.041 0.000 0.852 238 D CB -0.122 40.698 40.800 0.034 0.000 0.947 238 D HN 0.451 nan 8.370 nan 0.000 0.494 239 E N 0.344 120.520 120.200 -0.041 0.000 2.077 239 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 239 E C 2.055 178.527 176.600 -0.214 0.000 0.989 239 E CA 0.794 57.148 56.400 -0.077 0.000 0.800 239 E CB -0.347 29.228 29.700 -0.208 0.000 0.746 239 E HN 0.464 nan 8.360 nan 0.000 0.452 240 Y N 0.882 121.138 120.300 -0.072 0.000 2.242 240 Y HA -0.077 4.472 4.550 -0.001 0.000 0.291 240 Y C 2.537 178.346 175.900 -0.152 0.000 1.137 240 Y CA 0.941 58.955 58.100 -0.143 0.000 1.181 240 Y CB -0.332 38.066 38.460 -0.103 0.000 0.989 240 Y HN -0.039 nan 8.280 nan 0.000 0.527 241 R N -0.407 120.126 120.500 0.055 0.000 2.120 241 R HA -0.131 4.209 4.340 -0.001 0.000 0.234 241 R C 2.414 178.696 176.300 -0.031 0.000 1.123 241 R CA 1.072 57.181 56.100 0.016 0.000 0.975 241 R CB -0.446 29.877 30.300 0.038 0.000 0.866 241 R HN 0.328 nan 8.270 nan 0.000 0.446 242 A N 0.898 123.686 122.820 -0.054 0.000 1.929 242 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 242 A C 1.979 179.465 177.584 -0.164 0.000 1.176 242 A CA 0.747 52.767 52.037 -0.028 0.000 0.628 242 A CB -0.324 18.741 19.000 0.109 0.000 0.816 242 A HN 0.214 nan 8.150 nan 0.000 0.444 243 L N 0.090 120.995 121.223 -0.529 0.000 1.976 243 L HA -0.019 4.321 4.340 -0.001 0.000 0.209 243 L C 2.626 179.334 176.870 -0.270 0.000 1.071 243 L CA 2.379 56.839 54.840 -0.632 0.000 0.746 243 L CB -1.132 40.502 42.059 -0.708 0.000 0.890 243 L HN 0.319 nan 8.230 nan 0.000 0.432 244 A N -0.609 122.088 122.820 -0.204 0.000 1.986 244 A HA -0.277 4.042 4.320 -0.001 0.000 0.220 244 A C 2.405 179.943 177.584 -0.077 0.000 1.171 244 A CA 1.910 53.860 52.037 -0.145 0.000 0.640 244 A CB -0.617 18.323 19.000 -0.100 0.000 0.811 244 A HN 0.502 nan 8.150 nan 0.000 0.451 245 R N 0.205 120.676 120.500 -0.050 0.000 2.061 245 R HA -0.060 4.279 4.340 -0.001 0.000 0.230 245 R C 1.923 178.229 176.300 0.011 0.000 1.140 245 R CA 2.153 58.253 56.100 0.001 0.000 0.940 245 R CB -0.522 29.786 30.300 0.013 0.000 0.839 245 R HN 0.517 nan 8.270 nan 0.000 0.429 246 K N -0.511 119.890 120.400 0.001 0.000 2.281 246 K HA -0.087 4.232 4.320 -0.001 0.000 0.203 246 K C 1.843 178.454 176.600 0.019 0.000 1.046 246 K CA 1.252 57.556 56.287 0.028 0.000 0.938 246 K CB -0.063 32.470 32.500 0.055 0.000 0.737 246 K HN 0.020 nan 8.250 nan 0.000 0.458 247 V N 0.331 120.221 119.914 -0.041 0.000 2.323 247 V HA -0.199 3.920 4.120 -0.001 0.000 0.244 247 V C 2.125 178.266 176.094 0.079 0.000 1.041 247 V CA 1.373 63.636 62.300 -0.061 0.000 1.025 247 V CB -0.201 31.494 31.823 -0.213 0.000 0.656 247 V HN 0.069 nan 8.190 nan 0.000 0.451 248 V N 0.394 120.376 119.914 0.112 0.000 2.343 248 V HA -0.243 3.876 4.120 -0.001 0.000 0.247 248 V C 2.165 178.352 176.094 0.155 0.000 1.051 248 V CA 2.121 64.544 62.300 0.204 0.000 1.036 248 V CB -0.766 31.175 31.823 0.196 0.000 0.654 248 V HN 0.545 nan 8.190 nan 0.000 0.451 249 D N -0.163 120.303 120.400 0.111 0.000 2.309 249 D HA -0.068 4.571 4.640 -0.001 0.000 0.212 249 D C 0.988 177.348 176.300 0.099 0.000 0.968 249 D CA 0.531 54.586 54.000 0.092 0.000 0.882 249 D CB -0.540 40.304 40.800 0.073 0.000 0.918 249 D HN 0.386 nan 8.370 nan 0.000 0.503 250 N N 0.919 119.693 118.700 0.123 0.000 2.497 250 N HA 0.000 4.740 4.740 -0.001 0.000 0.268 250 N C 0.844 176.435 175.510 0.135 0.000 1.171 250 N CA 0.177 53.311 53.050 0.141 0.000 0.948 250 N CB 0.671 39.279 38.487 0.202 0.000 1.069 250 N HN -0.238 nan 8.380 nan 0.000 0.460 251 K N 1.981 122.445 120.400 0.107 0.000 2.474 251 K HA 0.122 4.441 4.320 -0.001 0.000 0.202 251 K C -0.032 176.613 176.600 0.074 0.000 1.248 251 K CA -0.195 56.143 56.287 0.084 0.000 0.946 251 K CB 0.051 32.590 32.500 0.066 0.000 1.102 251 K HN 0.426 nan 8.250 nan 0.000 0.541 252 L N 3.979 125.250 121.223 0.080 0.000 2.583 252 L HA 0.117 4.456 4.340 -0.001 0.000 0.280 252 L C -0.907 175.998 176.870 0.059 0.000 1.261 252 L CA 0.710 55.590 54.840 0.067 0.000 1.164 252 L CB -1.091 41.013 42.059 0.075 0.000 1.402 252 L HN 0.037 nan 8.230 nan 0.000 0.443 253 L N 6.064 127.307 121.223 0.034 0.000 2.325 253 L HA 0.557 4.897 4.340 -0.001 0.000 0.281 253 L C -0.049 176.817 176.870 -0.007 0.000 1.004 253 L CA -0.637 54.205 54.840 0.003 0.000 0.823 253 L CB 1.869 43.928 42.059 0.001 0.000 1.236 253 L HN 0.335 nan 8.230 nan 0.000 0.415 254 V N 1.064 120.965 119.914 -0.022 0.000 3.126 254 V HA 0.602 4.722 4.120 -0.001 0.000 0.314 254 V C -0.418 175.656 176.094 -0.032 0.000 1.138 254 V CA -0.848 61.441 62.300 -0.019 0.000 1.034 254 V CB 2.611 34.429 31.823 -0.009 0.000 1.075 254 V HN 0.542 nan 8.190 nan 0.000 0.442 255 I N 3.894 124.449 120.570 -0.025 0.000 2.312 255 I HA 0.427 4.597 4.170 -0.001 0.000 0.290 255 I C -1.983 174.117 176.117 -0.028 0.000 1.008 255 I CA -1.713 59.569 61.300 -0.030 0.000 1.226 255 I CB 1.823 39.808 38.000 -0.025 0.000 1.371 255 I HN 0.630 nan 8.210 nan 0.000 0.468 256 P HA 0.131 nan 4.420 nan 0.000 0.274 256 P C -1.137 176.146 177.300 -0.028 0.000 1.256 256 P CA -0.452 62.629 63.100 -0.031 0.000 0.795 256 P CB 0.741 32.417 31.700 -0.040 0.000 1.038 257 N N 0.648 119.336 118.700 -0.021 0.000 2.696 257 N HA 0.302 5.041 4.740 -0.001 0.000 0.246 257 N C -2.617 172.884 175.510 -0.015 0.000 1.057 257 N CA -1.286 51.755 53.050 -0.016 0.000 0.867 257 N CB 0.559 39.041 38.487 -0.008 0.000 1.141 257 N HN 0.206 nan 8.380 nan 0.000 0.517 258 P HA 0.112 nan 4.420 nan 0.000 0.266 258 P C 0.279 177.576 177.300 -0.005 0.000 1.195 258 P CA -0.085 63.003 63.100 -0.020 0.000 0.768 258 P CB 0.710 32.390 31.700 -0.033 0.000 0.838 259 I N -0.862 119.711 120.570 0.005 0.000 2.924 259 I HA 0.660 4.830 4.170 -0.001 0.000 0.316 259 I C 0.439 176.575 176.117 0.032 0.000 1.014 259 I CA -0.741 60.571 61.300 0.019 0.000 1.106 259 I CB 1.663 39.679 38.000 0.026 0.000 1.311 259 I HN 0.268 nan 8.210 nan 0.000 0.502 260 T N 0.174 114.750 114.554 0.037 0.000 2.849 260 T HA 0.260 4.609 4.350 -0.001 0.000 0.276 260 T C 0.769 175.507 174.700 0.063 0.000 0.971 260 T CA -0.572 61.556 62.100 0.046 0.000 0.949 260 T CB 1.043 69.931 68.868 0.034 0.000 1.093 260 T HN 0.781 nan 8.240 nan 0.000 0.545 261 M N 0.796 120.435 119.600 0.065 0.000 2.086 261 M HA -0.007 4.472 4.480 -0.001 0.000 0.261 261 M C 1.432 177.757 176.300 0.041 0.000 1.067 261 M CA 1.774 57.110 55.300 0.060 0.000 1.116 261 M CB -1.549 31.076 32.600 0.041 0.000 1.348 261 M HN 0.780 nan 8.290 nan 0.000 0.407 262 D N -0.301 120.119 120.400 0.033 0.000 2.117 262 D HA -0.170 4.469 4.640 -0.001 0.000 0.197 262 D C 1.837 178.158 176.300 0.036 0.000 0.987 262 D CA 1.643 55.660 54.000 0.028 0.000 0.829 262 D CB -0.153 40.660 40.800 0.023 0.000 0.961 262 D HN 0.556 nan 8.370 nan 0.000 0.460 263 E N -0.350 119.874 120.200 0.039 0.000 2.204 263 E HA -0.125 4.224 4.350 -0.001 0.000 0.194 263 E C 1.817 178.449 176.600 0.053 0.000 0.989 263 E CA 0.232 56.659 56.400 0.044 0.000 0.824 263 E CB 0.052 29.776 29.700 0.040 0.000 0.756 263 E HN 0.190 nan 8.360 nan 0.000 0.477 264 L N 1.411 122.668 121.223 0.057 0.000 2.044 264 L HA -0.111 4.229 4.340 -0.001 0.000 0.205 264 L C 1.767 178.673 176.870 0.059 0.000 1.075 264 L CA 1.774 56.652 54.840 0.063 0.000 0.747 264 L CB -0.163 41.947 42.059 0.085 0.000 0.903 264 L HN -0.041 nan 8.230 nan 0.000 0.435 265 E N -0.663 119.566 120.200 0.048 0.000 2.209 265 E HA -0.273 4.077 4.350 -0.001 0.000 0.196 265 E C 1.923 178.557 176.600 0.056 0.000 0.993 265 E CA 1.047 57.473 56.400 0.043 0.000 0.819 265 E CB 0.017 29.733 29.700 0.027 0.000 0.745 265 E HN 0.496 nan 8.360 nan 0.000 0.477 266 E N 0.738 120.975 120.200 0.060 0.000 2.017 266 E HA -0.180 4.170 4.350 -0.001 0.000 0.193 266 E C 1.746 178.414 176.600 0.113 0.000 0.997 266 E CA 0.924 57.366 56.400 0.070 0.000 0.804 266 E CB -0.099 29.640 29.700 0.065 0.000 0.757 266 E HN 0.084 nan 8.360 nan 0.000 0.448 267 L N 0.044 121.346 121.223 0.132 0.000 2.131 267 L HA -0.089 4.250 4.340 -0.001 0.000 0.210 267 L C 2.196 179.207 176.870 0.235 0.000 1.092 267 L CA 1.168 56.136 54.840 0.214 0.000 0.759 267 L CB -0.345 41.782 42.059 0.114 0.000 0.903 267 L HN 0.226 nan 8.230 nan 0.000 0.435 268 L N -2.123 119.182 121.223 0.136 0.000 2.179 268 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 268 L C 2.374 179.319 176.870 0.126 0.000 1.096 268 L CA 0.834 55.745 54.840 0.120 0.000 0.779 268 L CB -0.256 41.845 42.059 0.070 0.000 0.922 268 L HN 0.285 nan 8.230 nan 0.000 0.443 269 M N -0.339 119.322 119.600 0.102 0.000 2.160 269 M HA -0.164 4.316 4.480 -0.001 0.000 0.264 269 M C 2.219 178.556 176.300 0.063 0.000 1.073 269 M CA 1.708 57.049 55.300 0.069 0.000 1.142 269 M CB -0.213 32.413 32.600 0.043 0.000 1.358 269 M HN 0.261 nan 8.290 nan 0.000 0.422 270 E N -0.188 120.053 120.200 0.069 0.000 2.274 270 E HA -0.139 4.210 4.350 -0.001 0.000 0.194 270 E C 1.382 177.874 176.600 -0.180 0.000 0.996 270 E CA 1.168 57.534 56.400 -0.056 0.000 0.840 270 E CB -0.327 29.310 29.700 -0.105 0.000 0.772 270 E HN 0.408 nan 8.360 nan 0.000 0.491 271 F N 0.268 120.224 119.950 0.010 0.000 2.664 271 F HA 0.338 4.864 4.527 -0.002 0.000 0.296 271 F C 1.758 177.564 175.800 0.009 0.000 1.125 271 F CA 0.801 58.806 58.000 0.009 0.000 1.444 271 F CB 1.084 40.093 39.000 0.015 0.000 1.114 271 F HN 0.287 nan 8.300 nan 0.000 0.576 272 G N -0.343 108.543 108.800 0.144 0.000 2.211 272 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.201 272 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.201 272 G C 0.987 175.931 174.900 0.075 0.000 0.997 272 G CA 0.294 45.442 45.100 0.080 0.000 0.652 272 G HN 0.190 nan 8.290 nan 0.000 0.500 273 I N 0.886 121.510 120.570 0.090 0.000 2.286 273 I HA 0.245 4.414 4.170 -0.001 0.000 0.245 273 I C 1.843 177.988 176.117 0.047 0.000 1.104 273 I CA 1.199 62.536 61.300 0.062 0.000 1.397 273 I CB -0.162 37.873 38.000 0.059 0.000 1.072 273 I HN 0.399 nan 8.210 nan 0.000 0.417 274 M N 0.687 120.318 119.600 0.052 0.000 2.274 274 M HA 0.191 4.670 4.480 -0.001 0.000 0.344 274 M C -0.204 176.115 176.300 0.032 0.000 1.161 274 M CA -0.332 54.990 55.300 0.036 0.000 1.126 274 M CB 0.820 33.442 32.600 0.037 0.000 1.522 274 M HN -0.042 nan 8.290 nan 0.000 0.461 275 E N 2.257 122.469 120.200 0.021 0.000 2.283 275 E HA 0.292 4.641 4.350 -0.001 0.000 0.267 275 E C -1.053 175.554 176.600 0.012 0.000 1.045 275 E CA -0.483 55.926 56.400 0.015 0.000 0.884 275 E CB 1.615 31.321 29.700 0.010 0.000 1.106 275 E HN 0.441 nan 8.360 nan 0.000 0.408 276 V N 2.960 122.879 119.914 0.008 0.000 2.405 276 V HA 0.015 4.134 4.120 -0.001 0.000 0.264 276 V C 0.694 176.791 176.094 0.004 0.000 1.048 276 V CA -0.245 62.059 62.300 0.006 0.000 0.966 276 V CB -0.274 31.551 31.823 0.003 0.000 1.015 276 V HN 0.537 nan 8.190 nan 0.000 0.477 277 E N 3.653 123.855 120.200 0.003 0.000 2.373 277 E HA 0.249 4.599 4.350 -0.001 0.000 0.263 277 E C -0.479 176.121 176.600 0.001 0.000 1.073 277 E CA -0.728 55.672 56.400 0.002 0.000 0.894 277 E CB 1.160 30.860 29.700 0.000 0.000 1.008 277 E HN 0.587 nan 8.360 nan 0.000 0.420 278 D N 1.474 121.874 120.400 0.000 0.000 2.225 278 D HA 0.002 4.642 4.640 -0.001 0.000 0.248 278 D C 0.259 176.559 176.300 -0.001 0.000 1.096 278 D CA -0.314 53.685 54.000 -0.000 0.000 0.863 278 D CB 1.205 42.005 40.800 -0.001 0.000 1.156 278 D HN 0.442 nan 8.370 nan 0.000 0.450 279 E N 1.479 121.678 120.200 -0.001 0.000 2.170 279 E HA -0.103 4.247 4.350 -0.001 0.000 0.191 279 E C 1.885 178.485 176.600 -0.001 0.000 0.981 279 E CA 0.544 56.944 56.400 -0.001 0.000 0.830 279 E CB -0.105 29.594 29.700 -0.000 0.000 0.775 279 E HN 0.547 nan 8.360 nan 0.000 0.470 280 S N 1.158 116.858 115.700 -0.001 0.000 2.436 280 S HA -0.058 4.411 4.470 -0.001 0.000 0.228 280 S C 2.175 176.775 174.600 -0.001 0.000 1.014 280 S CA 0.634 58.834 58.200 -0.001 0.000 0.950 280 S CB -0.676 62.524 63.200 -0.001 0.000 0.784 280 S HN 0.410 nan 8.310 nan 0.000 0.504 281 I N -0.154 120.416 120.570 -0.001 0.000 2.761 281 I HA 0.215 4.384 4.170 -0.001 0.000 0.261 281 I C 0.223 176.340 176.117 -0.001 0.000 1.198 281 I CA -0.121 61.178 61.300 -0.001 0.000 1.482 281 I CB -0.515 37.484 38.000 -0.001 0.000 1.100 281 I HN -0.021 nan 8.210 nan 0.000 0.445 282 V N 3.863 123.776 119.914 -0.001 0.000 2.529 282 V HA 0.305 4.425 4.120 -0.001 0.000 0.292 282 V C 1.465 177.558 176.094 -0.002 0.000 1.028 282 V CA 0.974 63.273 62.300 -0.002 0.000 1.074 282 V CB -0.129 31.693 31.823 -0.002 0.000 0.958 282 V HN 0.757 nan 8.190 nan 0.000 0.481 283 G N 3.983 112.782 108.800 -0.002 0.000 2.179 283 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.260 283 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.260 283 G C 0.121 175.020 174.900 -0.001 0.000 0.977 283 G CA -0.105 44.993 45.100 -0.002 0.000 0.641 283 G HN 0.542 nan 8.290 nan 0.000 0.533 284 K N 1.146 121.545 120.400 -0.001 0.000 2.307 284 K HA 0.567 4.887 4.320 -0.001 0.000 0.263 284 K C 0.408 177.007 176.600 -0.001 0.000 0.973 284 K CA -0.268 56.018 56.287 -0.001 0.000 0.846 284 K CB 1.521 34.020 32.500 -0.001 0.000 1.100 284 K HN 0.219 nan 8.250 nan 0.000 0.438 285 T N 0.615 115.168 114.554 -0.001 0.000 2.900 285 T HA 0.137 4.486 4.350 -0.001 0.000 0.307 285 T C 1.439 176.138 174.700 -0.001 0.000 1.065 285 T CA 0.264 62.364 62.100 -0.001 0.000 1.105 285 T CB 0.610 69.478 68.868 -0.001 0.000 0.979 285 T HN 0.555 nan 8.240 nan 0.000 0.544 286 A N 3.217 126.037 122.820 -0.001 0.000 2.186 286 A HA -0.037 4.283 4.320 -0.001 0.000 0.219 286 A C 2.186 179.770 177.584 -0.001 0.000 1.159 286 A CA 1.231 53.268 52.037 -0.001 0.000 0.680 286 A CB -0.537 18.462 19.000 -0.001 0.000 0.787 286 A HN 0.914 nan 8.150 nan 0.000 0.467 287 E N 0.410 120.609 120.200 -0.001 0.000 2.015 287 E HA -0.187 4.162 4.350 -0.001 0.000 0.191 287 E C 1.882 178.482 176.600 -0.001 0.000 0.991 287 E CA 1.494 57.894 56.400 -0.001 0.000 0.802 287 E CB -0.386 29.314 29.700 -0.000 0.000 0.759 287 E HN 0.796 nan 8.360 nan 0.000 0.447 288 E N 0.623 120.823 120.200 -0.001 0.000 2.012 288 E HA -0.099 4.251 4.350 -0.001 0.000 0.197 288 E C 1.223 177.823 176.600 -0.001 0.000 1.007 288 E CA 0.957 57.357 56.400 -0.001 0.000 0.816 288 E CB -0.006 29.693 29.700 -0.001 0.000 0.762 288 E HN -0.029 nan 8.360 nan 0.000 0.451 289 V N 0.000 119.914 119.914 -0.001 0.000 2.409 289 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 289 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 289 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556