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 2cc2_1_B DATA FIRST_RESID 8 DATA SEQUENCE RPIIAFMSDL GTTDDSVAQC KGLMYSICPD VTVVDVCHSM TPWDVEEGAR DATA SEQUENCE YIVDLPRFFP EGTVFATTTY PATGTTTRSV AVRIKQAAKG GARGQWAGSG DATA SEQUENCE AGFERAEGSY IYIAPNNGLL TTVLEEHGYL EAYEVTSPKV IPEQPEPTFY DATA SEQUENCE SREMVAIPSA HLAAGFPLSE VGRPLEDHEI VRFNRPAVEQ DGEALVGVVS DATA SEQUENCE AIDHPFGNVW TNIHRTDLEK AGIGYGARLR LTLDGVLPFE APLTPTFADA DATA SEQUENCE GEIGNIAIYL NSRGYLSIAR NAASLAYPYH LKEGMSARVE A 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.294 176.300 -0.010 0.000 0.893 8 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 8 R CB 0.000 30.301 30.300 0.001 0.000 0.687 9 P HA 0.291 nan 4.420 nan 0.000 0.275 9 P C -0.188 177.085 177.300 -0.046 0.000 1.227 9 P CA -0.012 63.061 63.100 -0.045 0.000 0.781 9 P CB 1.206 32.870 31.700 -0.060 0.000 0.906 10 I N 2.958 123.492 120.570 -0.059 0.000 2.441 10 I HA 0.402 4.607 4.170 0.058 0.000 0.295 10 I C 0.259 176.279 176.117 -0.162 0.000 0.994 10 I CA -0.980 60.286 61.300 -0.056 0.000 1.144 10 I CB 1.648 39.676 38.000 0.046 0.000 1.314 10 I HN 0.160 nan 8.210 nan 0.000 0.445 11 I N 5.196 125.669 120.570 -0.161 0.000 2.362 11 I HA 0.458 4.662 4.170 0.058 0.000 0.289 11 I C 0.154 176.182 176.117 -0.148 0.000 0.994 11 I CA -0.441 60.728 61.300 -0.219 0.000 1.158 11 I CB 1.783 39.647 38.000 -0.226 0.000 1.315 11 I HN 0.598 nan 8.210 nan 0.000 0.451 12 A N 6.945 129.620 122.820 -0.243 0.000 2.274 12 A HA 0.628 4.982 4.320 0.058 0.000 0.309 12 A C -1.055 176.618 177.584 0.147 0.000 1.226 12 A CA -0.223 51.770 52.037 -0.073 0.000 0.853 12 A CB 0.494 19.304 19.000 -0.318 0.000 1.146 12 A HN 0.518 nan 8.150 nan 0.000 0.518 13 F N 4.256 124.219 119.950 0.022 0.000 2.449 13 F HA 0.642 5.204 4.527 0.058 0.000 0.342 13 F C -0.575 175.240 175.800 0.024 0.000 1.127 13 F CA -1.738 56.305 58.000 0.072 0.000 0.975 13 F CB 1.782 40.864 39.000 0.136 0.000 1.146 13 F HN 0.485 nan 8.300 nan 0.000 0.444 14 M N 6.514 126.193 119.600 0.132 0.000 2.259 14 M HA 0.477 4.992 4.480 0.058 0.000 0.304 14 M C -1.285 174.972 176.300 -0.073 0.000 1.019 14 M CA 0.001 55.218 55.300 -0.138 0.000 0.922 14 M CB 1.483 34.111 32.600 0.046 0.000 1.600 14 M HN 0.765 nan 8.290 nan 0.000 0.433 15 S N 2.611 118.229 115.700 -0.137 0.000 2.794 15 S HA 0.643 5.148 4.470 0.058 0.000 0.299 15 S C -0.398 174.243 174.600 0.068 0.000 1.179 15 S CA -0.477 57.755 58.200 0.054 0.000 0.838 15 S CB 1.725 64.948 63.200 0.038 0.000 1.206 15 S HN 0.669 nan 8.310 nan 0.000 0.523 16 D N -0.106 120.334 120.400 0.067 0.000 2.424 16 D HA 0.189 4.864 4.640 0.058 0.000 0.220 16 D C 1.086 177.364 176.300 -0.036 0.000 1.150 16 D CA -0.243 53.748 54.000 -0.015 0.000 0.831 16 D CB -0.510 40.235 40.800 -0.092 0.000 0.981 16 D HN 0.465 nan 8.370 nan 0.000 0.500 17 L N 0.054 121.280 121.223 0.006 0.000 2.492 17 L HA 0.251 4.626 4.340 0.058 0.000 0.223 17 L C 1.393 178.222 176.870 -0.070 0.000 1.132 17 L CA 0.439 55.259 54.840 -0.033 0.000 0.850 17 L CB -0.688 41.367 42.059 -0.007 0.000 0.966 17 L HN 0.293 nan 8.230 nan 0.000 0.454 18 G N 0.628 109.399 108.800 -0.048 0.000 2.877 18 G HA2 -0.288 3.706 3.960 0.058 0.000 0.279 18 G HA3 -0.288 3.706 3.960 0.058 0.000 0.279 18 G C 0.308 175.170 174.900 -0.062 0.000 1.431 18 G CA -0.063 45.008 45.100 -0.047 0.000 0.883 18 G HN 0.267 nan 8.290 nan 0.000 0.547 19 T N -3.858 110.669 114.554 -0.045 0.000 3.331 19 T HA 0.492 4.877 4.350 0.058 0.000 0.282 19 T C 1.383 176.060 174.700 -0.038 0.000 1.010 19 T CA 1.087 63.162 62.100 -0.042 0.000 0.928 19 T CB 0.202 69.062 68.868 -0.013 0.000 1.154 19 T HN 1.748 nan 8.240 nan 0.000 0.516 20 T N -1.668 112.861 114.554 -0.043 0.000 3.044 20 T HA 0.316 4.701 4.350 0.058 0.000 0.260 20 T C 0.146 174.829 174.700 -0.029 0.000 1.019 20 T CA 0.127 62.205 62.100 -0.036 0.000 0.921 20 T CB -0.052 68.791 68.868 -0.041 0.000 1.053 20 T HN 0.591 nan 8.240 nan 0.000 0.533 21 D N 0.406 120.789 120.400 -0.029 0.000 2.958 21 D HA 0.279 4.953 4.640 0.058 0.000 0.306 21 D C -0.224 176.075 176.300 -0.002 0.000 1.226 21 D CA -0.464 53.525 54.000 -0.017 0.000 1.032 21 D CB 0.127 40.912 40.800 -0.026 0.000 1.400 21 D HN -0.003 nan 8.370 nan 0.000 0.587 22 D N -0.889 119.522 120.400 0.017 0.000 2.325 22 D HA 0.058 4.732 4.640 0.058 0.000 0.225 22 D C 0.702 177.058 176.300 0.093 0.000 1.096 22 D CA -0.055 53.973 54.000 0.047 0.000 0.844 22 D CB 0.016 40.846 40.800 0.051 0.000 0.925 22 D HN 0.176 nan 8.370 nan 0.000 0.513 23 S N 0.207 115.960 115.700 0.088 0.000 2.348 23 S HA -0.115 4.390 4.470 0.058 0.000 0.221 23 S C 2.205 176.969 174.600 0.274 0.000 1.033 23 S CA 0.895 59.224 58.200 0.215 0.000 1.010 23 S CB -0.264 62.970 63.200 0.057 0.000 0.891 23 S HN 0.201 nan 8.310 nan 0.000 0.442 24 V N 2.176 122.148 119.914 0.096 0.000 2.343 24 V HA -0.207 3.948 4.120 0.058 0.000 0.247 24 V C 2.675 178.861 176.094 0.153 0.000 1.051 24 V CA 1.690 64.026 62.300 0.060 0.000 1.036 24 V CB -1.272 30.368 31.823 -0.305 0.000 0.654 24 V HN 0.545 nan 8.190 nan 0.000 0.451 25 A N -0.880 122.003 122.820 0.105 0.000 1.940 25 A HA -0.308 4.046 4.320 0.058 0.000 0.219 25 A C 2.177 179.828 177.584 0.111 0.000 1.176 25 A CA 2.049 54.153 52.037 0.111 0.000 0.631 25 A CB -0.498 18.550 19.000 0.079 0.000 0.814 25 A HN 0.635 nan 8.150 nan 0.000 0.446 26 Q N -0.904 118.966 119.800 0.118 0.000 2.061 26 Q HA -0.222 4.152 4.340 0.058 0.000 0.204 26 Q C 2.381 178.390 176.000 0.016 0.000 0.984 26 Q CA 1.867 57.719 55.803 0.081 0.000 0.846 26 Q CB -0.539 28.277 28.738 0.131 0.000 0.902 26 Q HN 0.780 nan 8.270 nan 0.000 0.421 27 C N 0.870 120.189 119.300 0.031 0.000 2.413 27 C HA -0.157 4.338 4.460 0.058 0.000 0.276 27 C C 2.456 177.394 174.990 -0.087 0.000 1.236 27 C CA 0.848 59.831 59.018 -0.058 0.000 1.735 27 C CB -0.780 27.003 27.740 0.071 0.000 2.031 27 C HN 0.480 nan 8.230 nan 0.000 0.474 28 K N 0.557 120.976 120.400 0.031 0.000 2.063 28 K HA -0.094 4.261 4.320 0.058 0.000 0.208 28 K C 2.290 178.948 176.600 0.097 0.000 1.048 28 K CA 1.686 57.993 56.287 0.034 0.000 0.928 28 K CB -0.617 32.007 32.500 0.206 0.000 0.713 28 K HN 0.611 nan 8.250 nan 0.000 0.442 29 G N 1.722 110.601 108.800 0.131 0.000 2.476 29 G HA2 -0.254 3.741 3.960 0.058 0.000 0.218 29 G HA3 -0.254 3.741 3.960 0.058 0.000 0.218 29 G C 1.492 176.433 174.900 0.068 0.000 1.164 29 G CA 0.764 45.949 45.100 0.142 0.000 0.768 29 G HN 0.118 nan 8.290 nan 0.000 0.560 30 L N -0.273 120.936 121.223 -0.025 0.000 2.201 30 L HA -0.004 4.371 4.340 0.058 0.000 0.212 30 L C 3.068 179.850 176.870 -0.146 0.000 1.105 30 L CA 0.640 55.430 54.840 -0.084 0.000 0.775 30 L CB -0.264 41.723 42.059 -0.119 0.000 0.913 30 L HN 0.256 nan 8.230 nan 0.000 0.440 31 M N -1.556 117.919 119.600 -0.208 0.000 2.067 31 M HA -0.236 4.278 4.480 0.058 0.000 0.260 31 M C 2.288 178.400 176.300 -0.313 0.000 1.069 31 M CA 2.050 57.151 55.300 -0.332 0.000 1.117 31 M CB -0.479 31.834 32.600 -0.479 0.000 1.334 31 M HN 0.100 nan 8.290 nan 0.000 0.407 32 Y N -0.295 119.952 120.300 -0.088 0.000 2.274 32 Y HA -0.147 4.439 4.550 0.059 0.000 0.290 32 Y C 2.766 178.621 175.900 -0.074 0.000 1.145 32 Y CA 1.236 59.296 58.100 -0.068 0.000 1.203 32 Y CB -0.915 37.519 38.460 -0.042 0.000 0.984 32 Y HN 0.214 nan 8.280 nan 0.000 0.533 33 S N 0.035 115.767 115.700 0.053 0.000 2.370 33 S HA -0.165 4.340 4.470 0.058 0.000 0.226 33 S C 1.969 176.528 174.600 -0.067 0.000 1.033 33 S CA 1.580 59.776 58.200 -0.008 0.000 1.011 33 S CB -0.396 62.789 63.200 -0.026 0.000 0.852 33 S HN 0.392 nan 8.310 nan 0.000 0.457 34 I N -0.813 119.670 120.570 -0.144 0.000 2.867 34 I HA 0.079 4.283 4.170 0.058 0.000 0.265 34 I C 0.766 176.762 176.117 -0.202 0.000 1.162 34 I CA 0.424 61.574 61.300 -0.249 0.000 1.471 34 I CB 0.423 38.143 38.000 -0.468 0.000 1.123 34 I HN 0.252 nan 8.210 nan 0.000 0.440 35 C N 2.193 121.398 119.300 -0.159 0.000 3.188 35 C HA 0.388 4.883 4.460 0.058 0.000 0.230 35 C C -1.400 173.561 174.990 -0.048 0.000 1.239 35 C CA -1.653 57.296 59.018 -0.115 0.000 1.494 35 C CB -0.370 27.279 27.740 -0.151 0.000 1.798 35 C HN 0.105 nan 8.230 nan 0.000 0.458 36 P HA -0.149 nan 4.420 nan 0.000 0.216 36 P C 0.971 178.327 177.300 0.093 0.000 1.150 36 P CA 1.684 64.821 63.100 0.062 0.000 0.843 36 P CB 0.073 31.792 31.700 0.031 0.000 0.787 37 D N -1.359 119.068 120.400 0.045 0.000 2.328 37 D HA -0.001 4.673 4.640 0.058 0.000 0.226 37 D C 0.523 176.851 176.300 0.046 0.000 1.066 37 D CA -0.228 53.800 54.000 0.048 0.000 0.861 37 D CB -0.899 39.913 40.800 0.019 0.000 0.912 37 D HN -0.003 nan 8.370 nan 0.000 0.521 38 V N 0.532 120.461 119.914 0.026 0.000 2.843 38 V HA 0.158 4.313 4.120 0.058 0.000 0.305 38 V C 0.066 176.183 176.094 0.037 0.000 1.065 38 V CA 0.279 62.556 62.300 -0.038 0.000 1.116 38 V CB 1.262 32.974 31.823 -0.186 0.000 0.968 38 V HN 0.213 nan 8.190 nan 0.000 0.487 39 T N 5.869 120.432 114.554 0.016 0.000 2.758 39 T HA 0.463 4.848 4.350 0.058 0.000 0.285 39 T C -0.532 174.174 174.700 0.010 0.000 0.981 39 T CA -0.239 61.903 62.100 0.071 0.000 0.965 39 T CB 1.224 70.143 68.868 0.084 0.000 0.927 39 T HN 0.494 nan 8.240 nan 0.000 0.448 40 V N 4.834 124.764 119.914 0.026 0.000 2.370 40 V HA 0.395 4.550 4.120 0.058 0.000 0.279 40 V C -0.039 176.137 176.094 0.137 0.000 1.029 40 V CA -0.665 61.643 62.300 0.014 0.000 0.870 40 V CB 1.464 33.248 31.823 -0.065 0.000 0.984 40 V HN 0.654 nan 8.190 nan 0.000 0.451 41 V N 4.258 124.267 119.914 0.158 0.000 2.384 41 V HA 0.348 4.502 4.120 0.058 0.000 0.287 41 V C -0.168 176.057 176.094 0.219 0.000 1.020 41 V CA -0.827 61.600 62.300 0.212 0.000 0.850 41 V CB 1.686 33.699 31.823 0.317 0.000 0.987 41 V HN 0.783 nan 8.190 nan 0.000 0.436 42 D N 3.707 124.225 120.400 0.197 0.000 2.401 42 D HA 0.158 4.832 4.640 0.058 0.000 0.254 42 D C 0.874 177.197 176.300 0.038 0.000 1.192 42 D CA 0.114 54.188 54.000 0.124 0.000 0.885 42 D CB 2.225 43.101 40.800 0.126 0.000 1.147 42 D HN 0.235 nan 8.370 nan 0.000 0.478 43 V N 2.111 121.995 119.914 -0.051 0.000 2.251 43 V HA -0.039 4.116 4.120 0.058 0.000 0.237 43 V C 0.989 176.968 176.094 -0.191 0.000 1.040 43 V CA 1.021 63.293 62.300 -0.047 0.000 1.005 43 V CB -0.167 31.657 31.823 0.003 0.000 0.645 43 V HN 0.892 nan 8.190 nan 0.000 0.458 44 C N -1.830 117.240 119.300 -0.384 0.000 3.307 44 C HA 0.558 5.052 4.460 0.058 0.000 0.333 44 C C -0.080 174.527 174.990 -0.639 0.000 1.291 44 C CA -0.719 58.032 59.018 -0.445 0.000 1.273 44 C CB 0.808 28.313 27.740 -0.392 0.000 1.580 44 C HN 0.558 nan 8.230 nan 0.000 0.481 45 H N 0.219 119.190 119.070 -0.165 0.000 2.567 45 H HA 0.299 4.889 4.556 0.057 0.000 0.267 45 H C 0.995 176.244 175.328 -0.131 0.000 1.148 45 H CA 0.223 56.172 56.048 -0.166 0.000 1.031 45 H CB 0.897 30.550 29.762 -0.182 0.000 1.691 45 H HN 0.741 nan 8.280 nan 0.000 0.588 46 S N 0.727 116.382 115.700 -0.075 0.000 2.512 46 S HA 0.066 4.571 4.470 0.058 0.000 0.216 46 S C 1.119 175.690 174.600 -0.048 0.000 1.006 46 S CA -0.363 57.787 58.200 -0.084 0.000 0.915 46 S CB 0.336 63.456 63.200 -0.134 0.000 0.824 46 S HN 0.442 nan 8.310 nan 0.000 0.497 47 M N 1.628 121.243 119.600 0.025 0.000 2.234 47 M HA 0.086 4.601 4.480 0.058 0.000 0.326 47 M C -0.234 176.058 176.300 -0.014 0.000 1.077 47 M CA 0.492 55.876 55.300 0.141 0.000 1.052 47 M CB -0.558 32.178 32.600 0.227 0.000 1.607 47 M HN -0.157 nan 8.290 nan 0.000 0.445 48 T N 4.213 118.754 114.554 -0.020 0.000 2.831 48 T HA 0.166 4.551 4.350 0.058 0.000 0.291 48 T C -2.243 172.320 174.700 -0.230 0.000 0.981 48 T CA -0.415 61.615 62.100 -0.118 0.000 1.174 48 T CB -0.516 68.314 68.868 -0.064 0.000 0.929 48 T HN 0.529 nan 8.240 nan 0.000 0.532 49 P HA -0.093 nan 4.420 nan 0.000 0.260 49 P C 0.324 177.184 177.300 -0.734 0.000 1.172 49 P CA 0.328 62.843 63.100 -0.974 0.000 0.760 49 P CB 0.075 30.691 31.700 -1.807 0.000 0.773 50 W N 0.304 121.628 121.300 0.040 0.000 1.828 50 W HA -0.172 4.522 4.660 0.057 0.000 0.253 50 W C -0.013 176.508 176.519 0.004 0.000 1.019 50 W CA 0.217 57.580 57.345 0.030 0.000 0.447 50 W CB -2.225 27.251 29.460 0.027 0.000 2.033 50 W HN 0.355 nan 8.180 nan 0.000 1.268 51 D N 2.172 122.628 120.400 0.093 0.000 2.483 51 D HA 0.340 5.014 4.640 0.058 0.000 0.220 51 D C 1.427 177.712 176.300 -0.026 0.000 1.173 51 D CA 0.680 54.688 54.000 0.014 0.000 0.964 51 D CB 0.525 41.308 40.800 -0.029 0.000 1.046 51 D HN -0.014 nan 8.370 nan 0.000 0.517 52 V N 1.521 121.427 119.914 -0.013 0.000 2.594 52 V HA -0.177 3.978 4.120 0.058 0.000 0.253 52 V C 1.728 177.779 176.094 -0.071 0.000 1.069 52 V CA 1.202 63.516 62.300 0.023 0.000 1.082 52 V CB -0.571 31.337 31.823 0.142 0.000 0.680 52 V HN 0.177 nan 8.190 nan 0.000 0.469 53 E N 0.901 120.887 120.200 -0.358 0.000 2.106 53 E HA -0.158 4.227 4.350 0.058 0.000 0.192 53 E C 2.238 178.686 176.600 -0.254 0.000 0.984 53 E CA 1.577 57.671 56.400 -0.509 0.000 0.806 53 E CB -0.289 29.029 29.700 -0.636 0.000 0.750 53 E HN 0.863 nan 8.360 nan 0.000 0.458 54 E N -0.052 120.005 120.200 -0.237 0.000 2.072 54 E HA -0.115 4.270 4.350 0.058 0.000 0.190 54 E C 2.168 178.479 176.600 -0.483 0.000 0.982 54 E CA 1.073 57.276 56.400 -0.329 0.000 0.803 54 E CB -0.280 29.292 29.700 -0.214 0.000 0.755 54 E HN 0.285 nan 8.360 nan 0.000 0.453 55 G N 0.905 109.577 108.800 -0.213 0.000 2.440 55 G HA2 -0.306 3.689 3.960 0.058 0.000 0.218 55 G HA3 -0.306 3.689 3.960 0.058 0.000 0.218 55 G C 1.670 176.534 174.900 -0.059 0.000 1.154 55 G CA 1.041 46.093 45.100 -0.080 0.000 0.767 55 G HN 0.422 nan 8.290 nan 0.000 0.552 56 A N 0.685 123.496 122.820 -0.015 0.000 1.940 56 A HA -0.042 4.313 4.320 0.058 0.000 0.219 56 A C 2.428 180.016 177.584 0.006 0.000 1.176 56 A CA 1.648 53.722 52.037 0.061 0.000 0.631 56 A CB -0.399 18.739 19.000 0.230 0.000 0.814 56 A HN 0.375 nan 8.150 nan 0.000 0.446 57 R N -1.693 118.732 120.500 -0.124 0.000 2.096 57 R HA -0.144 4.231 4.340 0.058 0.000 0.235 57 R C 1.466 177.780 176.300 0.023 0.000 1.127 57 R CA 1.613 57.650 56.100 -0.105 0.000 0.968 57 R CB -0.387 29.787 30.300 -0.211 0.000 0.861 57 R HN 0.679 nan 8.270 nan 0.000 0.440 58 Y N 0.042 120.401 120.300 0.099 0.000 2.583 58 Y HA 0.039 4.624 4.550 0.058 0.000 0.293 58 Y C 1.856 177.807 175.900 0.085 0.000 1.157 58 Y CA 0.058 58.211 58.100 0.088 0.000 1.315 58 Y CB -0.227 38.262 38.460 0.048 0.000 1.021 58 Y HN 0.174 nan 8.280 nan 0.000 0.536 59 I N -5.894 114.794 120.570 0.198 0.000 4.471 59 I HA 0.156 4.361 4.170 0.058 0.000 0.326 59 I C 1.613 177.810 176.117 0.132 0.000 1.300 59 I CA 0.258 61.650 61.300 0.153 0.000 1.237 59 I CB -0.374 37.755 38.000 0.215 0.000 1.195 59 I HN -0.182 nan 8.210 nan 0.000 0.427 60 V N 2.707 122.701 119.914 0.132 0.000 2.490 60 V HA -0.198 3.957 4.120 0.058 0.000 0.250 60 V C 1.595 177.842 176.094 0.255 0.000 1.061 60 V CA 2.579 64.969 62.300 0.151 0.000 1.064 60 V CB -0.491 31.391 31.823 0.098 0.000 0.670 60 V HN 0.479 nan 8.190 nan 0.000 0.461 61 D N -0.794 119.745 120.400 0.233 0.000 2.349 61 D HA 0.112 4.787 4.640 0.058 0.000 0.214 61 D C 1.904 178.425 176.300 0.368 0.000 1.063 61 D CA 0.213 54.396 54.000 0.304 0.000 0.847 61 D CB 0.333 41.335 40.800 0.337 0.000 0.933 61 D HN 0.419 nan 8.370 nan 0.000 0.513 62 L N 0.892 122.230 121.223 0.192 0.000 2.056 62 L HA -0.068 4.307 4.340 0.058 0.000 0.207 62 L C -0.439 176.568 176.870 0.229 0.000 1.078 62 L CA 1.154 56.111 54.840 0.196 0.000 0.749 62 L CB -1.574 40.290 42.059 -0.325 0.000 0.901 62 L HN -0.017 nan 8.230 nan 0.000 0.433 63 P HA -0.225 nan 4.420 nan 0.000 0.215 63 P C 1.275 178.477 177.300 -0.163 0.000 1.157 63 P CA 1.523 64.386 63.100 -0.395 0.000 0.874 63 P CB -0.179 31.136 31.700 -0.641 0.000 0.790 64 R N -1.341 119.132 120.500 -0.045 0.000 2.193 64 R HA -0.050 4.325 4.340 0.058 0.000 0.229 64 R C 1.500 177.748 176.300 -0.087 0.000 1.110 64 R CA 1.364 57.459 56.100 -0.009 0.000 0.988 64 R CB -1.355 28.918 30.300 -0.046 0.000 0.871 64 R HN 0.158 nan 8.270 nan 0.000 0.458 65 F N -0.017 120.081 119.950 0.247 0.000 2.615 65 F HA 0.275 4.836 4.527 0.058 0.000 0.297 65 F C 0.424 176.177 175.800 -0.078 0.000 1.124 65 F CA 0.012 58.073 58.000 0.101 0.000 1.451 65 F CB 0.091 39.122 39.000 0.052 0.000 1.103 65 F HN -0.162 nan 8.300 nan 0.000 0.569 66 F N 0.146 120.274 119.950 0.296 0.000 2.470 66 F HA 0.460 5.023 4.527 0.059 0.000 0.329 66 F C -2.066 173.899 175.800 0.275 0.000 1.072 66 F CA -3.046 55.118 58.000 0.274 0.000 0.989 66 F CB 0.588 39.795 39.000 0.345 0.000 1.193 66 F HN -0.388 nan 8.300 nan 0.000 0.481 67 P HA 0.001 nan 4.420 nan 0.000 0.266 67 P C -0.950 176.458 177.300 0.179 0.000 1.195 67 P CA 0.022 63.221 63.100 0.164 0.000 0.768 67 P CB 0.385 32.126 31.700 0.069 0.000 0.838 68 E N 1.188 121.379 120.200 -0.014 0.000 2.414 68 E HA 0.286 4.671 4.350 0.058 0.000 0.263 68 E C 1.350 177.771 176.600 -0.299 0.000 1.000 68 E CA 1.391 57.573 56.400 -0.364 0.000 0.914 68 E CB -0.259 29.283 29.700 -0.264 0.000 0.948 68 E HN 0.741 nan 8.360 nan 0.000 0.444 69 G N 2.579 111.115 108.800 -0.439 0.000 2.176 69 G HA2 -0.269 3.726 3.960 0.058 0.000 0.232 69 G HA3 -0.269 3.726 3.960 0.058 0.000 0.232 69 G C 0.460 175.241 174.900 -0.198 0.000 0.986 69 G CA 0.062 45.015 45.100 -0.245 0.000 0.643 69 G HN 0.552 nan 8.290 nan 0.000 0.522 70 T N 0.923 115.370 114.554 -0.180 0.000 2.940 70 T HA 0.420 4.805 4.350 0.058 0.000 0.309 70 T C 0.466 174.882 174.700 -0.475 0.000 1.056 70 T CA 0.403 62.334 62.100 -0.282 0.000 1.137 70 T CB 1.998 70.700 68.868 -0.276 0.000 0.976 70 T HN 0.507 nan 8.240 nan 0.000 0.547 71 V N 4.624 124.212 119.914 -0.544 0.000 2.384 71 V HA 0.386 4.541 4.120 0.058 0.000 0.287 71 V C -0.598 175.113 176.094 -0.639 0.000 1.020 71 V CA -0.757 61.266 62.300 -0.462 0.000 0.850 71 V CB 0.668 32.349 31.823 -0.237 0.000 0.987 71 V HN 0.714 nan 8.190 nan 0.000 0.436 72 F N 3.504 123.261 119.950 -0.321 0.000 2.371 72 F HA 0.638 5.198 4.527 0.056 0.000 0.363 72 F C 0.731 176.446 175.800 -0.141 0.000 1.122 72 F CA -0.567 57.209 58.000 -0.373 0.000 1.129 72 F CB 1.175 39.660 39.000 -0.858 0.000 1.173 72 F HN 0.513 nan 8.300 nan 0.000 0.489 73 A N 2.809 125.695 122.820 0.109 0.000 2.294 73 A HA 0.598 4.953 4.320 0.058 0.000 0.316 73 A C 0.022 177.820 177.584 0.357 0.000 1.359 73 A CA -0.436 51.705 52.037 0.173 0.000 0.956 73 A CB -0.301 18.704 19.000 0.009 0.000 1.155 73 A HN 0.694 nan 8.150 nan 0.000 0.544 74 T N -0.409 114.335 114.554 0.316 0.000 2.809 74 T HA 0.669 5.054 4.350 0.058 0.000 0.284 74 T C -0.531 174.329 174.700 0.266 0.000 0.992 74 T CA -0.533 61.748 62.100 0.302 0.000 0.957 74 T CB 1.467 70.513 68.868 0.296 0.000 0.942 74 T HN 0.664 nan 8.240 nan 0.000 0.439 75 T N 1.911 116.627 114.554 0.272 0.000 3.109 75 T HA 0.548 4.933 4.350 0.058 0.000 0.311 75 T C -1.214 173.626 174.700 0.232 0.000 1.011 75 T CA -0.346 61.913 62.100 0.265 0.000 1.026 75 T CB 1.633 70.741 68.868 0.401 0.000 1.047 75 T HN 0.870 nan 8.240 nan 0.000 0.448 76 T N 4.589 119.253 114.554 0.183 0.000 2.809 76 T HA 0.563 4.948 4.350 0.058 0.000 0.284 76 T C -1.384 173.474 174.700 0.263 0.000 0.992 76 T CA -0.361 61.870 62.100 0.218 0.000 0.957 76 T CB 0.700 69.661 68.868 0.155 0.000 0.942 76 T HN 0.679 nan 8.240 nan 0.000 0.439 77 Y N 6.814 127.287 120.300 0.287 0.000 2.495 77 Y HA 0.299 4.882 4.550 0.056 0.000 0.362 77 Y C -1.523 174.508 175.900 0.219 0.000 0.956 77 Y CA -2.230 56.023 58.100 0.255 0.000 1.127 77 Y CB 1.454 40.080 38.460 0.277 0.000 1.173 77 Y HN 0.591 nan 8.280 nan 0.000 0.639 78 P HA -0.151 nan 4.420 nan 0.000 0.223 78 P C 0.920 178.255 177.300 0.057 0.000 1.144 78 P CA 1.135 64.297 63.100 0.104 0.000 0.783 78 P CB 0.307 31.957 31.700 -0.083 0.000 0.771 79 A N -0.722 122.211 122.820 0.189 0.000 2.415 79 A HA 0.138 4.492 4.320 0.058 0.000 0.248 79 A C 0.994 178.566 177.584 -0.020 0.000 1.299 79 A CA -0.044 52.057 52.037 0.106 0.000 0.899 79 A CB -1.177 17.914 19.000 0.151 0.000 0.997 79 A HN 0.149 nan 8.150 nan 0.000 0.506 80 T N -0.335 114.151 114.554 -0.112 0.000 2.923 80 T HA 0.301 4.685 4.350 0.058 0.000 0.309 80 T C 1.528 175.722 174.700 -0.843 0.000 1.059 80 T CA 1.885 63.557 62.100 -0.712 0.000 1.133 80 T CB -0.016 68.648 68.868 -0.340 0.000 1.053 80 T HN 1.742 nan 8.240 nan 0.000 0.530 81 G N 2.999 110.831 108.800 -1.613 0.000 2.179 81 G HA2 -0.267 3.728 3.960 0.058 0.000 0.260 81 G HA3 -0.267 3.728 3.960 0.058 0.000 0.260 81 G C 0.380 175.100 174.900 -0.301 0.000 0.977 81 G CA 0.972 45.666 45.100 -0.675 0.000 0.641 81 G HN 1.381 nan 8.290 nan 0.000 0.533 82 T N -2.836 111.553 114.554 -0.274 0.000 2.884 82 T HA 0.587 4.972 4.350 0.058 0.000 0.277 82 T C 1.748 176.532 174.700 0.140 0.000 0.976 82 T CA 0.997 63.085 62.100 -0.019 0.000 0.956 82 T CB 1.177 70.046 68.868 0.003 0.000 1.113 82 T HN 0.888 nan 8.240 nan 0.000 0.554 83 T N -2.316 112.308 114.554 0.117 0.000 3.113 83 T HA 0.073 4.458 4.350 0.058 0.000 0.263 83 T C 1.054 175.847 174.700 0.156 0.000 1.143 83 T CA 0.548 62.725 62.100 0.128 0.000 1.090 83 T CB -0.737 68.179 68.868 0.081 0.000 0.922 83 T HN 0.721 nan 8.240 nan 0.000 0.521 84 T N 2.420 117.091 114.554 0.195 0.000 2.932 84 T HA 0.302 4.687 4.350 0.058 0.000 0.312 84 T C -0.145 174.720 174.700 0.275 0.000 1.071 84 T CA -0.374 61.857 62.100 0.218 0.000 1.128 84 T CB 0.152 69.167 68.868 0.246 0.000 0.984 84 T HN 0.212 nan 8.240 nan 0.000 0.549 85 R N 2.864 123.484 120.500 0.199 0.000 2.807 85 R HA 0.460 4.834 4.340 0.058 0.000 0.276 85 R C 0.014 176.419 176.300 0.175 0.000 0.979 85 R CA -0.721 55.481 56.100 0.170 0.000 0.928 85 R CB 1.788 32.137 30.300 0.082 0.000 1.191 85 R HN 0.669 nan 8.270 nan 0.000 0.471 86 S N 0.182 115.998 115.700 0.193 0.000 2.580 86 S HA 0.135 4.640 4.470 0.058 0.000 0.266 86 S C -0.059 174.587 174.600 0.077 0.000 1.354 86 S CA -0.498 57.788 58.200 0.143 0.000 1.008 86 S CB 0.828 64.131 63.200 0.171 0.000 0.898 86 S HN 0.381 nan 8.310 nan 0.000 0.555 87 V N 0.729 120.673 119.914 0.050 0.000 2.604 87 V HA 0.790 4.945 4.120 0.058 0.000 0.305 87 V C -0.542 175.589 176.094 0.062 0.000 1.043 87 V CA -0.663 61.657 62.300 0.035 0.000 0.888 87 V CB 1.222 33.028 31.823 -0.029 0.000 0.995 87 V HN 0.984 nan 8.190 nan 0.000 0.429 88 A N 6.321 129.200 122.820 0.099 0.000 2.303 88 A HA 0.858 5.213 4.320 0.058 0.000 0.320 88 A C -0.663 177.016 177.584 0.158 0.000 1.192 88 A CA -0.198 51.925 52.037 0.144 0.000 0.821 88 A CB 1.491 20.590 19.000 0.164 0.000 1.188 88 A HN 1.915 nan 8.150 nan 0.000 0.492 89 V N 0.323 120.332 119.914 0.158 0.000 2.709 89 V HA 0.718 4.873 4.120 0.058 0.000 0.308 89 V C -0.315 175.921 176.094 0.237 0.000 1.062 89 V CA -1.001 61.383 62.300 0.140 0.000 0.901 89 V CB 1.620 33.442 31.823 -0.002 0.000 1.003 89 V HN 0.948 nan 8.190 nan 0.000 0.425 90 R N 4.399 125.050 120.500 0.251 0.000 2.202 90 R HA 0.624 4.999 4.340 0.058 0.000 0.334 90 R C 0.098 176.568 176.300 0.283 0.000 1.036 90 R CA -0.581 55.675 56.100 0.259 0.000 0.878 90 R CB 0.923 31.356 30.300 0.222 0.000 1.067 90 R HN 0.972 nan 8.270 nan 0.000 0.457 91 I N 0.901 121.658 120.570 0.312 0.000 3.079 91 I HA 0.219 4.423 4.170 0.058 0.000 0.295 91 I C 0.762 177.032 176.117 0.255 0.000 1.094 91 I CA -0.584 60.892 61.300 0.293 0.000 1.295 91 I CB 1.150 39.312 38.000 0.268 0.000 1.443 91 I HN 0.635 nan 8.210 nan 0.000 0.607 92 K N 1.015 121.552 120.400 0.229 0.000 2.183 92 K HA 0.159 4.514 4.320 0.058 0.000 0.218 92 K C 0.420 177.152 176.600 0.220 0.000 1.025 92 K CA 0.022 56.417 56.287 0.181 0.000 0.944 92 K CB 0.159 32.728 32.500 0.114 0.000 0.936 92 K HN 0.662 nan 8.250 nan 0.000 0.460 93 Q N 0.516 120.457 119.800 0.236 0.000 2.267 93 Q HA 0.192 4.567 4.340 0.058 0.000 0.255 93 Q C 0.428 176.658 176.000 0.383 0.000 0.923 93 Q CA 0.155 56.123 55.803 0.275 0.000 0.925 93 Q CB 1.738 30.595 28.738 0.199 0.000 1.195 93 Q HN 0.509 nan 8.270 nan 0.000 0.417 94 A N 2.750 125.816 122.820 0.409 0.000 2.014 94 A HA 0.250 4.604 4.320 0.058 0.000 0.218 94 A C 0.658 178.475 177.584 0.388 0.000 1.163 94 A CA 0.945 53.215 52.037 0.388 0.000 0.652 94 A CB -0.269 19.038 19.000 0.512 0.000 0.808 94 A HN 1.095 nan 8.150 nan 0.000 0.449 95 A N -0.896 122.098 122.820 0.290 0.000 2.416 95 A HA -0.096 4.259 4.320 0.058 0.000 0.679 95 A C 0.146 177.617 177.584 -0.189 0.000 0.152 95 A CA 0.770 52.826 52.037 0.031 0.000 0.074 95 A CB -1.516 17.501 19.000 0.028 0.000 3.935 95 A HN 0.592 nan 8.150 nan 0.000 0.542 96 K N 0.745 120.845 120.400 -0.500 0.000 2.244 96 K HA 0.541 4.896 4.320 0.058 0.000 0.242 96 K C 1.100 177.545 176.600 -0.258 0.000 1.082 96 K CA 0.677 56.628 56.287 -0.561 0.000 0.841 96 K CB 0.241 32.334 32.500 -0.680 0.000 1.129 96 K HN 2.048 nan 8.250 nan 0.000 0.516 97 G N -2.080 106.601 108.800 -0.199 0.000 2.336 97 G HA2 0.416 4.411 3.960 0.058 0.000 0.286 97 G HA3 0.416 4.411 3.960 0.058 0.000 0.286 97 G C -0.611 174.265 174.900 -0.040 0.000 1.269 97 G CA -0.105 44.945 45.100 -0.085 0.000 0.873 97 G HN 0.911 nan 8.290 nan 0.000 0.494 98 G N -1.707 107.100 108.800 0.012 0.000 2.757 98 G HA2 0.355 4.350 3.960 0.058 0.000 0.638 98 G HA3 0.355 4.350 3.960 0.058 0.000 0.638 98 G C 1.239 176.107 174.900 -0.053 0.000 1.344 98 G CA 1.037 46.148 45.100 0.020 0.000 0.855 98 G HN 2.276 nan 8.290 nan 0.000 0.537 99 A N -0.667 122.129 122.820 -0.040 0.000 1.978 99 A HA -0.020 4.335 4.320 0.058 0.000 0.220 99 A C 2.417 179.951 177.584 -0.085 0.000 1.170 99 A CA 2.394 54.388 52.037 -0.072 0.000 0.636 99 A CB -0.227 18.785 19.000 0.020 0.000 0.810 99 A HN 0.637 nan 8.150 nan 0.000 0.448 100 R N -2.066 118.406 120.500 -0.046 0.000 2.167 100 R HA 0.236 4.611 4.340 0.058 0.000 0.201 100 R C 0.602 176.850 176.300 -0.087 0.000 1.024 100 R CA 0.811 56.880 56.100 -0.052 0.000 1.053 100 R CB -0.010 30.286 30.300 -0.008 0.000 0.987 100 R HN 0.817 nan 8.270 nan 0.000 0.493 101 G N 2.948 111.692 108.800 -0.093 0.000 2.897 101 G HA2 -0.173 3.822 3.960 0.058 0.000 0.436 101 G HA3 -0.173 3.822 3.960 0.058 0.000 0.436 101 G C -0.522 174.275 174.900 -0.171 0.000 1.079 101 G CA 0.129 45.148 45.100 -0.134 0.000 1.090 101 G HN 0.346 nan 8.290 nan 0.000 0.480 102 Q N -0.136 119.540 119.800 -0.207 0.000 2.685 102 Q HA 0.675 5.050 4.340 0.058 0.000 0.301 102 Q C -0.626 175.194 176.000 -0.300 0.000 0.924 102 Q CA -1.506 54.157 55.803 -0.233 0.000 0.755 102 Q CB 1.256 29.953 28.738 -0.069 0.000 1.470 102 Q HN 0.435 nan 8.270 nan 0.000 0.434 103 W N 0.465 121.756 121.300 -0.016 0.000 2.161 103 W HA 0.616 5.310 4.660 0.056 0.000 0.344 103 W C 0.261 176.768 176.519 -0.020 0.000 1.262 103 W CA -0.282 57.049 57.345 -0.023 0.000 1.270 103 W CB 0.956 30.417 29.460 0.003 0.000 1.126 103 W HN 0.708 nan 8.180 nan 0.000 0.598 104 A N 1.856 124.830 122.820 0.257 0.000 2.293 104 A HA 0.867 5.222 4.320 0.058 0.000 0.302 104 A C 0.366 178.150 177.584 0.333 0.000 1.119 104 A CA 0.387 52.550 52.037 0.209 0.000 0.823 104 A CB 0.385 19.396 19.000 0.019 0.000 1.097 104 A HN 1.335 nan 8.150 nan 0.000 0.491 105 G N -0.153 108.828 108.800 0.302 0.000 2.384 105 G HA2 0.401 4.396 3.960 0.058 0.000 0.668 105 G HA3 0.401 4.396 3.960 0.058 0.000 0.668 105 G C -0.100 174.829 174.900 0.049 0.000 1.280 105 G CA -0.208 45.077 45.100 0.308 0.000 0.992 105 G HN 1.950 nan 8.290 nan 0.000 0.512 106 S N -0.074 115.611 115.700 -0.025 0.000 2.608 106 S HA 0.700 5.205 4.470 0.058 0.000 0.261 106 S C 1.761 176.256 174.600 -0.176 0.000 1.314 106 S CA 0.933 59.094 58.200 -0.065 0.000 0.992 106 S CB 0.938 64.133 63.200 -0.008 0.000 0.935 106 S HN 2.849 nan 8.310 nan 0.000 0.564 107 G N 1.229 109.971 108.800 -0.097 0.000 2.611 107 G HA2 -0.158 3.837 3.960 0.058 0.000 0.301 107 G HA3 -0.158 3.837 3.960 0.058 0.000 0.301 107 G C 0.808 175.662 174.900 -0.076 0.000 1.233 107 G CA 0.680 45.724 45.100 -0.092 0.000 0.993 107 G HN 1.933 nan 8.290 nan 0.000 0.553 108 A N 0.772 123.542 122.820 -0.083 0.000 2.302 108 A HA 0.636 4.991 4.320 0.058 0.000 0.219 108 A C 1.897 179.483 177.584 0.003 0.000 1.243 108 A CA 1.609 53.634 52.037 -0.020 0.000 0.856 108 A CB -1.033 17.968 19.000 0.002 0.000 0.893 108 A HN 2.877 nan 8.150 nan 0.000 0.491 109 G N -1.423 107.305 108.800 -0.120 0.000 2.712 109 G HA2 -0.055 3.939 3.960 0.058 0.000 0.683 109 G HA3 -0.055 3.939 3.960 0.058 0.000 0.683 109 G C -0.586 174.131 174.900 -0.306 0.000 1.320 109 G CA -0.635 44.401 45.100 -0.107 0.000 0.847 109 G HN 0.449 nan 8.290 nan 0.000 0.553 110 F N 1.185 121.148 119.950 0.022 0.000 2.350 110 F HA 0.463 5.024 4.527 0.058 0.000 0.365 110 F C 0.940 176.464 175.800 -0.460 0.000 1.122 110 F CA -0.267 57.654 58.000 -0.132 0.000 1.139 110 F CB 1.550 40.518 39.000 -0.053 0.000 1.220 110 F HN 0.639 nan 8.300 nan 0.000 0.499 111 E N 4.397 124.193 120.200 -0.673 0.000 2.366 111 E HA 0.151 4.536 4.350 0.058 0.000 0.266 111 E C -0.336 175.768 176.600 -0.826 0.000 1.015 111 E CA -0.567 54.958 56.400 -1.459 0.000 0.906 111 E CB 0.535 29.696 29.700 -0.897 0.000 0.979 111 E HN 0.388 nan 8.360 nan 0.000 0.443 112 R N 2.458 122.381 120.500 -0.963 0.000 2.514 112 R HA 0.477 4.851 4.340 0.058 0.000 0.301 112 R C -0.412 175.855 176.300 -0.055 0.000 0.962 112 R CA -0.747 55.222 56.100 -0.218 0.000 0.882 112 R CB 1.529 31.921 30.300 0.153 0.000 1.143 112 R HN 0.556 nan 8.270 nan 0.000 0.452 113 A N 2.066 124.891 122.820 0.009 0.000 2.346 113 A HA 0.204 4.559 4.320 0.058 0.000 0.252 113 A C 0.132 177.791 177.584 0.125 0.000 1.089 113 A CA -0.333 51.730 52.037 0.044 0.000 0.797 113 A CB 0.271 19.272 19.000 0.001 0.000 1.047 113 A HN 0.678 nan 8.150 nan 0.000 0.494 114 E N -0.430 119.842 120.200 0.120 0.000 2.390 114 E HA 0.358 4.743 4.350 0.058 0.000 0.261 114 E C 0.967 177.635 176.600 0.114 0.000 1.076 114 E CA 0.838 57.325 56.400 0.145 0.000 0.905 114 E CB 0.370 30.141 29.700 0.118 0.000 0.984 114 E HN 1.257 nan 8.360 nan 0.000 0.427 115 G N 1.904 110.793 108.800 0.148 0.000 2.341 115 G HA2 -0.298 3.696 3.960 0.058 0.000 0.292 115 G HA3 -0.298 3.696 3.960 0.058 0.000 0.292 115 G C 0.459 175.403 174.900 0.072 0.000 1.021 115 G CA 0.705 45.881 45.100 0.127 0.000 0.905 115 G HN 0.380 nan 8.290 nan 0.000 0.508 116 S N -1.223 114.501 115.700 0.040 0.000 2.593 116 S HA 0.449 4.954 4.470 0.058 0.000 0.236 116 S C -0.183 174.086 174.600 -0.552 0.000 0.991 116 S CA -0.090 57.963 58.200 -0.245 0.000 0.963 116 S CB 0.402 63.392 63.200 -0.350 0.000 0.865 116 S HN 0.515 nan 8.310 nan 0.000 0.488 117 Y N 0.160 120.534 120.300 0.124 0.000 2.492 117 Y HA 0.589 5.173 4.550 0.057 0.000 0.346 117 Y C -0.407 175.590 175.900 0.163 0.000 0.997 117 Y CA -1.066 57.110 58.100 0.127 0.000 1.025 117 Y CB 1.158 39.779 38.460 0.269 0.000 1.263 117 Y HN -0.050 nan 8.280 nan 0.000 0.454 118 I N 2.766 123.468 120.570 0.220 0.000 2.474 118 I HA 0.370 4.575 4.170 0.058 0.000 0.294 118 I C -1.328 174.911 176.117 0.203 0.000 1.005 118 I CA -0.876 60.550 61.300 0.210 0.000 1.113 118 I CB 1.637 39.698 38.000 0.101 0.000 1.289 118 I HN 0.546 nan 8.210 nan 0.000 0.436 119 Y N 6.092 126.515 120.300 0.204 0.000 2.364 119 Y HA 0.599 5.182 4.550 0.056 0.000 0.340 119 Y C -0.296 175.678 175.900 0.122 0.000 0.975 119 Y CA -0.640 57.579 58.100 0.198 0.000 1.089 119 Y CB 2.227 40.778 38.460 0.152 0.000 1.192 119 Y HN 0.380 nan 8.280 nan 0.000 0.454 120 I N 3.160 123.879 120.570 0.248 0.000 2.466 120 I HA 0.875 5.079 4.170 0.058 0.000 0.289 120 I C -1.324 174.897 176.117 0.174 0.000 1.026 120 I CA -0.308 61.094 61.300 0.170 0.000 1.078 120 I CB 0.833 38.896 38.000 0.104 0.000 1.249 120 I HN 0.709 nan 8.210 nan 0.000 0.429 121 A N 7.938 130.838 122.820 0.133 0.000 2.609 121 A HA 0.821 5.176 4.320 0.058 0.000 0.291 121 A C -2.980 174.604 177.584 -0.001 0.000 1.096 121 A CA -1.321 50.774 52.037 0.097 0.000 0.684 121 A CB 1.560 20.618 19.000 0.096 0.000 1.282 121 A HN 0.429 nan 8.150 nan 0.000 0.412 122 P HA -0.005 nan 4.420 nan 0.000 0.266 122 P C -0.563 176.621 177.300 -0.192 0.000 1.193 122 P CA 0.107 62.920 63.100 -0.477 0.000 0.770 122 P CB 0.358 31.443 31.700 -1.025 0.000 0.836 123 N N 2.871 121.505 118.700 -0.110 0.000 3.245 123 N HA -0.024 4.751 4.740 0.058 0.000 0.296 123 N C 0.166 175.647 175.510 -0.049 0.000 1.254 123 N CA -0.148 52.868 53.050 -0.057 0.000 1.190 123 N CB -1.234 37.243 38.487 -0.018 0.000 1.460 123 N HN 0.292 nan 8.380 nan 0.000 0.538 124 N N 0.379 119.044 118.700 -0.057 0.000 2.240 124 N HA 0.190 4.965 4.740 0.058 0.000 0.240 124 N C 0.867 176.403 175.510 0.043 0.000 1.277 124 N CA 0.140 53.185 53.050 -0.008 0.000 0.873 124 N CB 0.145 38.622 38.487 -0.017 0.000 1.222 124 N HN 0.220 nan 8.380 nan 0.000 0.507 125 G N 0.479 109.282 108.800 0.004 0.000 2.194 125 G HA2 -0.304 3.691 3.960 0.058 0.000 0.236 125 G HA3 -0.304 3.691 3.960 0.058 0.000 0.236 125 G C 0.662 175.590 174.900 0.046 0.000 0.987 125 G CA 0.293 45.392 45.100 -0.003 0.000 0.635 125 G HN 0.322 nan 8.290 nan 0.000 0.520 126 L N 0.580 121.853 121.223 0.084 0.000 2.129 126 L HA 0.190 4.565 4.340 0.058 0.000 0.212 126 L C 2.196 179.085 176.870 0.033 0.000 1.087 126 L CA 2.241 57.152 54.840 0.118 0.000 0.757 126 L CB -0.185 41.921 42.059 0.078 0.000 0.896 126 L HN 0.442 nan 8.230 nan 0.000 0.434 127 L N -1.541 119.636 121.223 -0.077 0.000 2.685 127 L HA 0.063 4.438 4.340 0.058 0.000 0.233 127 L C 1.766 178.491 176.870 -0.242 0.000 1.173 127 L CA -0.035 54.705 54.840 -0.166 0.000 0.961 127 L CB -0.690 41.261 42.059 -0.181 0.000 1.217 127 L HN 0.126 nan 8.230 nan 0.000 0.478 128 T N -0.373 113.971 114.554 -0.350 0.000 2.652 128 T HA -0.199 4.185 4.350 0.058 0.000 0.267 128 T C 2.057 176.553 174.700 -0.340 0.000 1.039 128 T CA 2.346 64.136 62.100 -0.516 0.000 1.153 128 T CB -0.189 67.912 68.868 -1.279 0.000 0.863 128 T HN 0.558 nan 8.240 nan 0.000 0.428 129 T N 0.347 114.754 114.554 -0.245 0.000 2.942 129 T HA 0.031 4.416 4.350 0.058 0.000 0.265 129 T C 2.062 176.701 174.700 -0.101 0.000 1.062 129 T CA 0.544 62.574 62.100 -0.117 0.000 1.139 129 T CB -0.798 68.067 68.868 -0.006 0.000 0.883 129 T HN 0.168 nan 8.240 nan 0.000 0.468 130 V N 2.076 121.916 119.914 -0.124 0.000 2.255 130 V HA -0.144 4.011 4.120 0.058 0.000 0.247 130 V C 2.752 178.831 176.094 -0.025 0.000 1.051 130 V CA 1.882 64.117 62.300 -0.108 0.000 1.018 130 V CB -0.759 30.753 31.823 -0.518 0.000 0.641 130 V HN 0.477 nan 8.190 nan 0.000 0.445 131 L N -0.089 121.080 121.223 -0.091 0.000 2.056 131 L HA -0.171 4.204 4.340 0.058 0.000 0.207 131 L C 2.625 179.505 176.870 0.017 0.000 1.078 131 L CA 2.025 56.871 54.840 0.011 0.000 0.749 131 L CB -0.798 41.245 42.059 -0.025 0.000 0.901 131 L HN 0.492 nan 8.230 nan 0.000 0.433 132 E N 1.053 121.218 120.200 -0.058 0.000 2.085 132 E HA -0.262 4.123 4.350 0.058 0.000 0.194 132 E C 1.741 178.280 176.600 -0.103 0.000 0.994 132 E CA 1.694 58.049 56.400 -0.074 0.000 0.801 132 E CB 0.005 29.645 29.700 -0.100 0.000 0.743 132 E HN 0.581 nan 8.360 nan 0.000 0.453 133 E N -1.254 118.846 120.200 -0.167 0.000 2.400 133 E HA -0.013 4.372 4.350 0.058 0.000 0.195 133 E C 1.522 177.874 176.600 -0.413 0.000 1.012 133 E CA 0.296 56.505 56.400 -0.318 0.000 0.875 133 E CB 0.303 29.749 29.700 -0.424 0.000 0.859 133 E HN 0.452 nan 8.360 nan 0.000 0.498 134 H N -0.818 118.243 119.070 -0.015 0.000 3.017 134 H HA 0.219 4.809 4.556 0.057 0.000 0.255 134 H C 1.063 176.423 175.328 0.054 0.000 0.990 134 H CA 0.731 56.796 56.048 0.029 0.000 1.205 134 H CB 1.176 30.966 29.762 0.046 0.000 1.460 134 H HN 0.154 nan 8.280 nan 0.000 0.478 135 G N 1.360 110.249 108.800 0.147 0.000 2.888 135 G HA2 -0.229 3.766 3.960 0.058 0.000 0.441 135 G HA3 -0.229 3.766 3.960 0.058 0.000 0.441 135 G C -0.743 174.294 174.900 0.228 0.000 1.461 135 G CA -0.004 45.170 45.100 0.124 0.000 0.897 135 G HN 0.547 nan 8.290 nan 0.000 0.547 136 Y N -2.789 117.535 120.300 0.041 0.000 2.597 136 Y HA 0.774 5.354 4.550 0.050 0.000 0.340 136 Y C 0.548 176.470 175.900 0.037 0.000 1.097 136 Y CA -1.324 56.805 58.100 0.048 0.000 1.037 136 Y CB 1.032 39.505 38.460 0.023 0.000 1.305 136 Y HN 0.453 nan 8.280 nan 0.000 0.463 137 L N 0.794 122.102 121.223 0.142 0.000 2.537 137 L HA 0.322 4.697 4.340 0.058 0.000 0.224 137 L C -0.366 176.552 176.870 0.079 0.000 1.065 137 L CA 0.415 55.282 54.840 0.045 0.000 0.860 137 L CB 0.405 42.516 42.059 0.086 0.000 1.086 137 L HN 0.861 nan 8.230 nan 0.000 0.482 138 E N -0.376 119.955 120.200 0.218 0.000 2.400 138 E HA 0.647 5.032 4.350 0.058 0.000 0.285 138 E C -1.527 175.083 176.600 0.017 0.000 1.005 138 E CA -0.838 55.610 56.400 0.080 0.000 0.816 138 E CB 1.882 31.631 29.700 0.082 0.000 1.220 138 E HN -0.082 nan 8.360 nan 0.000 0.426 139 A N 2.167 124.808 122.820 -0.299 0.000 2.414 139 A HA 0.770 5.125 4.320 0.058 0.000 0.306 139 A C -1.922 175.305 177.584 -0.597 0.000 1.054 139 A CA -0.660 51.181 52.037 -0.327 0.000 0.724 139 A CB 1.027 19.837 19.000 -0.317 0.000 1.267 139 A HN 0.526 nan 8.150 nan 0.000 0.418 140 Y N 0.021 120.334 120.300 0.021 0.000 2.492 140 Y HA 0.438 4.996 4.550 0.013 0.000 0.346 140 Y C 0.217 176.125 175.900 0.012 0.000 0.997 140 Y CA -0.632 57.484 58.100 0.025 0.000 1.025 140 Y CB 1.829 40.317 38.460 0.047 0.000 1.263 140 Y HN 0.793 nan 8.280 nan 0.000 0.454 141 E N 1.634 121.926 120.200 0.153 0.000 2.360 141 E HA 0.278 4.662 4.350 0.058 0.000 0.269 141 E C -1.048 175.610 176.600 0.097 0.000 1.022 141 E CA -0.240 56.217 56.400 0.095 0.000 0.887 141 E CB 0.846 30.586 29.700 0.066 0.000 0.990 141 E HN 0.467 nan 8.360 nan 0.000 0.426 142 V N 5.343 125.296 119.914 0.065 0.000 2.299 142 V HA 0.064 4.218 4.120 0.058 0.000 0.255 142 V C 1.087 177.176 176.094 -0.009 0.000 1.100 142 V CA 0.328 62.643 62.300 0.025 0.000 0.938 142 V CB 0.295 32.127 31.823 0.015 0.000 1.139 142 V HN 0.883 nan 8.190 nan 0.000 0.490 143 T N -0.786 113.759 114.554 -0.014 0.000 2.958 143 T HA 0.111 4.496 4.350 0.058 0.000 0.256 143 T C 0.981 175.650 174.700 -0.052 0.000 0.983 143 T CA 0.355 62.440 62.100 -0.025 0.000 0.924 143 T CB 0.428 69.299 68.868 0.005 0.000 1.136 143 T HN 0.457 nan 8.240 nan 0.000 0.506 144 S N 3.729 119.389 115.700 -0.067 0.000 2.510 144 S HA 0.256 4.761 4.470 0.058 0.000 0.279 144 S C -1.230 173.288 174.600 -0.137 0.000 1.284 144 S CA -1.357 56.796 58.200 -0.078 0.000 1.059 144 S CB 0.985 64.155 63.200 -0.049 0.000 0.901 144 S HN 0.172 nan 8.310 nan 0.000 0.491 145 P HA -0.088 nan 4.420 nan 0.000 0.226 145 P C 0.584 177.786 177.300 -0.163 0.000 1.146 145 P CA 0.955 63.987 63.100 -0.114 0.000 0.773 145 P CB 0.100 31.760 31.700 -0.067 0.000 0.772 146 K N -0.072 120.212 120.400 -0.194 0.000 2.211 146 K HA -0.030 4.324 4.320 0.058 0.000 0.203 146 K C 1.770 177.944 176.600 -0.710 0.000 1.050 146 K CA 1.499 57.608 56.287 -0.296 0.000 0.945 146 K CB -0.096 32.342 32.500 -0.104 0.000 0.732 146 K HN 0.194 nan 8.250 nan 0.000 0.451 147 V N -1.914 117.592 119.914 -0.681 0.000 3.548 147 V HA 0.287 4.442 4.120 0.058 0.000 0.279 147 V C 0.433 176.319 176.094 -0.348 0.000 1.446 147 V CA -0.529 61.296 62.300 -0.791 0.000 1.023 147 V CB -0.321 30.990 31.823 -0.853 0.000 0.820 147 V HN 0.138 nan 8.190 nan 0.000 0.438 148 I N -2.569 117.844 120.570 -0.262 0.000 3.002 148 I HA 0.805 5.010 4.170 0.058 0.000 0.310 148 I C -2.987 173.042 176.117 -0.147 0.000 1.087 148 I CA -2.802 58.389 61.300 -0.182 0.000 1.017 148 I CB 1.820 39.710 38.000 -0.184 0.000 1.226 148 I HN -0.182 nan 8.210 nan 0.000 0.443 149 P HA 0.199 nan 4.420 nan 0.000 0.271 149 P C -0.270 176.979 177.300 -0.085 0.000 1.218 149 P CA -0.082 62.961 63.100 -0.094 0.000 0.780 149 P CB 0.661 32.309 31.700 -0.087 0.000 0.901 150 E N 0.420 120.585 120.200 -0.059 0.000 2.208 150 E HA -0.119 4.265 4.350 0.058 0.000 0.193 150 E C 0.292 176.876 176.600 -0.028 0.000 0.988 150 E CA 0.881 57.255 56.400 -0.042 0.000 0.828 150 E CB 0.077 29.758 29.700 -0.030 0.000 0.763 150 E HN 0.409 nan 8.360 nan 0.000 0.478 151 Q N 0.983 120.768 119.800 -0.024 0.000 2.798 151 Q HA 0.228 4.602 4.340 0.058 0.000 0.250 151 Q C -2.442 173.557 176.000 -0.002 0.000 1.006 151 Q CA -1.622 54.178 55.803 -0.005 0.000 0.759 151 Q CB 1.292 30.032 28.738 0.004 0.000 1.201 151 Q HN 0.157 nan 8.270 nan 0.000 0.486 152 P HA 0.116 nan 4.420 nan 0.000 0.275 152 P C -0.080 177.280 177.300 0.101 0.000 1.227 152 P CA -0.357 62.742 63.100 -0.001 0.000 0.781 152 P CB 1.072 32.707 31.700 -0.110 0.000 0.906 153 E N 4.204 124.471 120.200 0.112 0.000 2.406 153 E HA 0.037 4.422 4.350 0.058 0.000 0.258 153 E C -1.605 175.130 176.600 0.225 0.000 1.043 153 E CA -1.450 55.043 56.400 0.154 0.000 0.929 153 E CB 0.075 29.880 29.700 0.175 0.000 0.969 153 E HN 0.264 nan 8.360 nan 0.000 0.462 154 P HA -0.204 nan 4.420 nan 0.000 0.216 154 P C 0.735 178.002 177.300 -0.056 0.000 1.154 154 P CA 1.935 65.056 63.100 0.035 0.000 0.865 154 P CB 0.110 31.813 31.700 0.006 0.000 0.789 155 T N -6.361 108.214 114.554 0.035 0.000 3.122 155 T HA 0.129 4.513 4.350 0.058 0.000 0.250 155 T C 0.357 175.130 174.700 0.123 0.000 1.067 155 T CA -0.056 62.052 62.100 0.014 0.000 0.966 155 T CB -0.569 68.294 68.868 -0.008 0.000 1.002 155 T HN -0.139 nan 8.240 nan 0.000 0.542 156 F N 1.604 121.590 119.950 0.061 0.000 2.623 156 F HA 0.467 5.029 4.527 0.059 0.000 0.361 156 F C -0.147 175.739 175.800 0.143 0.000 1.469 156 F CA -2.822 55.236 58.000 0.095 0.000 1.126 156 F CB -0.052 38.995 39.000 0.078 0.000 1.221 156 F HN 0.013 nan 8.300 nan 0.000 0.536 157 Y N -0.283 120.029 120.300 0.021 0.000 2.497 157 Y HA -0.112 4.474 4.550 0.059 0.000 0.292 157 Y C 2.456 178.257 175.900 -0.165 0.000 1.137 157 Y CA 0.895 58.792 58.100 -0.339 0.000 1.285 157 Y CB -0.752 37.086 38.460 -1.037 0.000 0.991 157 Y HN 0.123 nan 8.280 nan 0.000 0.556 158 S N -0.520 115.389 115.700 0.349 0.000 2.382 158 S HA -0.195 4.309 4.470 0.058 0.000 0.228 158 S C 2.187 176.902 174.600 0.192 0.000 1.027 158 S CA 1.278 59.749 58.200 0.452 0.000 0.991 158 S CB -0.087 63.472 63.200 0.597 0.000 0.823 158 S HN 0.439 nan 8.310 nan 0.000 0.469 159 R N 0.952 121.350 120.500 -0.170 0.000 2.055 159 R HA -0.027 4.348 4.340 0.058 0.000 0.226 159 R C 2.026 178.154 176.300 -0.287 0.000 1.135 159 R CA 1.185 56.993 56.100 -0.487 0.000 0.959 159 R CB -0.075 29.436 30.300 -1.315 0.000 0.854 159 R HN 0.261 nan 8.270 nan 0.000 0.431 160 E N 0.009 120.057 120.200 -0.254 0.000 2.107 160 E HA -0.127 4.258 4.350 0.058 0.000 0.191 160 E C 1.619 178.084 176.600 -0.226 0.000 0.982 160 E CA 1.000 57.260 56.400 -0.233 0.000 0.809 160 E CB 0.126 29.677 29.700 -0.248 0.000 0.756 160 E HN 0.362 nan 8.360 nan 0.000 0.459 161 M N -0.188 119.292 119.600 -0.201 0.000 2.313 161 M HA 0.143 4.658 4.480 0.058 0.000 0.273 161 M C 1.403 177.738 176.300 0.058 0.000 1.049 161 M CA 0.068 55.294 55.300 -0.123 0.000 1.004 161 M CB 0.975 33.460 32.600 -0.192 0.000 1.461 161 M HN -0.103 nan 8.290 nan 0.000 0.514 162 V N -1.170 118.780 119.914 0.061 0.000 3.279 162 V HA 0.283 4.437 4.120 0.058 0.000 0.213 162 V C 2.206 178.274 176.094 -0.043 0.000 1.335 162 V CA 0.986 63.340 62.300 0.091 0.000 1.317 162 V CB -0.594 31.375 31.823 0.243 0.000 1.209 162 V HN 0.266 nan 8.190 nan 0.000 0.525 163 A N 0.603 123.355 122.820 -0.113 0.000 1.865 163 A HA -0.165 4.190 4.320 0.058 0.000 0.217 163 A C 2.093 179.535 177.584 -0.237 0.000 1.191 163 A CA 2.270 54.132 52.037 -0.293 0.000 0.623 163 A CB -0.602 18.202 19.000 -0.326 0.000 0.826 163 A HN 0.475 nan 8.150 nan 0.000 0.444 164 I N 0.398 120.861 120.570 -0.178 0.000 2.113 164 I HA -0.165 4.040 4.170 0.058 0.000 0.238 164 I C -0.396 175.682 176.117 -0.064 0.000 1.070 164 I CA 1.715 62.936 61.300 -0.132 0.000 1.332 164 I CB -1.127 36.809 38.000 -0.106 0.000 1.044 164 I HN 0.266 nan 8.210 nan 0.000 0.402 165 P HA -0.150 nan 4.420 nan 0.000 0.220 165 P C 1.707 178.973 177.300 -0.056 0.000 1.148 165 P CA 1.897 64.962 63.100 -0.059 0.000 0.803 165 P CB -0.213 31.431 31.700 -0.094 0.000 0.782 166 S N 0.237 115.885 115.700 -0.088 0.000 2.399 166 S HA -0.097 4.408 4.470 0.058 0.000 0.231 166 S C 2.185 176.702 174.600 -0.140 0.000 1.022 166 S CA 1.221 59.357 58.200 -0.108 0.000 0.983 166 S CB -1.308 61.802 63.200 -0.150 0.000 0.803 166 S HN 0.151 nan 8.310 nan 0.000 0.480 167 A N 1.403 124.111 122.820 -0.185 0.000 1.970 167 A HA 0.019 4.374 4.320 0.058 0.000 0.216 167 A C 2.114 179.561 177.584 -0.228 0.000 1.170 167 A CA 0.980 52.875 52.037 -0.235 0.000 0.645 167 A CB -0.909 17.911 19.000 -0.300 0.000 0.816 167 A HN 0.684 nan 8.150 nan 0.000 0.447 168 H N -0.108 118.877 119.070 -0.142 0.000 2.353 168 H HA -0.031 4.561 4.556 0.060 0.000 0.300 168 H C 2.013 177.333 175.328 -0.013 0.000 1.090 168 H CA 1.715 57.697 56.048 -0.110 0.000 1.327 168 H CB -0.169 29.417 29.762 -0.293 0.000 1.383 168 H HN 0.409 nan 8.280 nan 0.000 0.508 169 L N 0.129 121.395 121.223 0.072 0.000 2.093 169 L HA -0.115 4.259 4.340 0.058 0.000 0.208 169 L C 2.870 179.752 176.870 0.020 0.000 1.085 169 L CA 0.905 55.791 54.840 0.078 0.000 0.755 169 L CB -0.381 41.702 42.059 0.039 0.000 0.904 169 L HN 0.191 nan 8.230 nan 0.000 0.435 170 A N -0.153 122.640 122.820 -0.045 0.000 1.969 170 A HA -0.079 4.276 4.320 0.058 0.000 0.218 170 A C 2.410 179.963 177.584 -0.052 0.000 1.169 170 A CA 1.444 53.435 52.037 -0.077 0.000 0.635 170 A CB -0.559 18.364 19.000 -0.128 0.000 0.810 170 A HN 0.382 nan 8.150 nan 0.000 0.445 171 A N -1.943 120.855 122.820 -0.036 0.000 2.168 171 A HA 0.381 4.736 4.320 0.058 0.000 0.215 171 A C 1.760 179.360 177.584 0.026 0.000 1.152 171 A CA 1.451 53.479 52.037 -0.015 0.000 0.716 171 A CB -0.666 18.317 19.000 -0.029 0.000 0.794 171 A HN 1.801 nan 8.150 nan 0.000 0.465 172 G N -2.429 106.401 108.800 0.050 0.000 2.175 172 G HA2 -0.193 3.802 3.960 0.058 0.000 0.182 172 G HA3 -0.193 3.802 3.960 0.058 0.000 0.182 172 G C 0.049 174.988 174.900 0.065 0.000 1.003 172 G CA -0.154 44.968 45.100 0.037 0.000 0.666 172 G HN 0.537 nan 8.290 nan 0.000 0.506 173 F N 3.049 122.996 119.950 -0.004 0.000 2.602 173 F HA 0.450 5.010 4.527 0.055 0.000 0.385 173 F C -1.370 174.406 175.800 -0.040 0.000 1.063 173 F CA -1.108 56.887 58.000 -0.009 0.000 1.233 173 F CB 0.616 39.629 39.000 0.022 0.000 1.067 173 F HN -0.014 nan 8.300 nan 0.000 0.564 174 P HA -0.065 nan 4.420 nan 0.000 0.262 174 P C 0.567 177.823 177.300 -0.074 0.000 1.199 174 P CA -0.010 62.962 63.100 -0.213 0.000 0.763 174 P CB 0.714 32.210 31.700 -0.340 0.000 0.790 175 L N 4.703 125.904 121.223 -0.036 0.000 2.021 175 L HA -0.253 4.122 4.340 0.058 0.000 0.215 175 L C 2.009 178.640 176.870 -0.398 0.000 1.074 175 L CA 2.664 57.469 54.840 -0.058 0.000 0.760 175 L CB -1.373 40.708 42.059 0.036 0.000 0.889 175 L HN 0.421 nan 8.230 nan 0.000 0.433 176 S N -1.977 113.359 115.700 -0.606 0.000 2.595 176 S HA -0.104 4.400 4.470 0.058 0.000 0.235 176 S C 1.496 175.784 174.600 -0.521 0.000 0.974 176 S CA 0.982 58.537 58.200 -1.075 0.000 0.942 176 S CB -0.621 62.276 63.200 -0.504 0.000 0.766 176 S HN 0.692 nan 8.310 nan 0.000 0.536 177 E N 0.644 120.694 120.200 -0.250 0.000 2.474 177 E HA 0.074 4.458 4.350 0.058 0.000 0.195 177 E C 1.759 178.469 176.600 0.183 0.000 1.039 177 E CA 0.431 56.803 56.400 -0.047 0.000 0.881 177 E CB 0.515 30.096 29.700 -0.199 0.000 0.970 177 E HN 0.627 nan 8.360 nan 0.000 0.486 178 V N -2.251 117.731 119.914 0.113 0.000 2.809 178 V HA 0.213 4.368 4.120 0.058 0.000 0.256 178 V C 0.887 177.000 176.094 0.031 0.000 1.080 178 V CA 1.027 63.363 62.300 0.060 0.000 1.102 178 V CB -0.246 31.585 31.823 0.014 0.000 0.705 178 V HN 0.177 nan 8.190 nan 0.000 0.475 179 G N 0.599 109.425 108.800 0.044 0.000 2.343 179 G HA2 0.310 4.304 3.960 0.058 0.000 0.289 179 G HA3 0.310 4.304 3.960 0.058 0.000 0.289 179 G C -0.652 174.334 174.900 0.143 0.000 1.295 179 G CA -0.716 44.428 45.100 0.074 0.000 0.869 179 G HN 0.803 nan 8.290 nan 0.000 0.522 180 R N -0.132 120.455 120.500 0.145 0.000 2.641 180 R HA 0.536 4.911 4.340 0.058 0.000 0.269 180 R C -2.560 173.890 176.300 0.250 0.000 1.074 180 R CA -0.968 55.237 56.100 0.175 0.000 1.133 180 R CB 0.196 30.556 30.300 0.099 0.000 1.029 180 R HN 0.248 nan 8.270 nan 0.000 0.488 181 P HA 0.005 nan 4.420 nan 0.000 0.268 181 P C -0.840 176.435 177.300 -0.043 0.000 1.204 181 P CA 0.111 63.216 63.100 0.009 0.000 0.768 181 P CB 0.511 32.215 31.700 0.007 0.000 0.842 182 L N 3.117 124.265 121.223 -0.125 0.000 2.295 182 L HA 0.286 4.661 4.340 0.058 0.000 0.285 182 L C 1.002 177.808 176.870 -0.106 0.000 1.035 182 L CA -0.559 54.217 54.840 -0.107 0.000 0.806 182 L CB 0.840 42.828 42.059 -0.119 0.000 1.214 182 L HN 0.328 nan 8.230 nan 0.000 0.426 183 E N 1.116 121.243 120.200 -0.121 0.000 2.392 183 E HA -0.077 4.308 4.350 0.058 0.000 0.259 183 E C 0.111 176.636 176.600 -0.125 0.000 1.108 183 E CA -0.197 56.147 56.400 -0.092 0.000 0.916 183 E CB 0.981 30.640 29.700 -0.069 0.000 0.989 183 E HN 0.536 nan 8.360 nan 0.000 0.432 184 D N 0.986 121.400 120.400 0.024 0.000 2.123 184 D HA -0.225 4.449 4.640 0.058 0.000 0.196 184 D C 1.727 178.032 176.300 0.007 0.000 0.992 184 D CA 1.455 55.502 54.000 0.079 0.000 0.833 184 D CB 0.077 40.964 40.800 0.145 0.000 0.954 184 D HN 0.621 nan 8.370 nan 0.000 0.455 185 H N -0.394 118.688 119.070 0.019 0.000 2.546 185 H HA 0.084 4.675 4.556 0.057 0.000 0.277 185 H C 1.037 176.364 175.328 -0.002 0.000 1.004 185 H CA 0.866 56.918 56.048 0.006 0.000 1.231 185 H CB -0.177 29.589 29.762 0.007 0.000 1.382 185 H HN 0.337 nan 8.280 nan 0.000 0.580 186 E N 0.984 120.902 120.200 -0.469 0.000 2.478 186 E HA 0.166 4.551 4.350 0.058 0.000 0.194 186 E C 0.190 176.698 176.600 -0.153 0.000 1.045 186 E CA -0.098 56.117 56.400 -0.307 0.000 0.868 186 E CB 0.450 29.943 29.700 -0.346 0.000 0.885 186 E HN 0.494 nan 8.360 nan 0.000 0.505 187 I N 2.437 122.922 120.570 -0.141 0.000 2.281 187 I HA 0.057 4.261 4.170 0.058 0.000 0.293 187 I C 0.027 176.087 176.117 -0.094 0.000 1.085 187 I CA -0.627 60.595 61.300 -0.131 0.000 1.257 187 I CB 0.922 38.804 38.000 -0.195 0.000 1.430 187 I HN -0.232 nan 8.210 nan 0.000 0.489 188 V N 7.582 127.454 119.914 -0.070 0.000 2.644 188 V HA 0.005 4.159 4.120 0.058 0.000 0.305 188 V C 0.637 176.681 176.094 -0.085 0.000 1.053 188 V CA 0.227 62.499 62.300 -0.046 0.000 1.186 188 V CB -0.330 31.482 31.823 -0.017 0.000 0.895 188 V HN 0.655 nan 8.190 nan 0.000 0.490 189 R N 3.837 124.289 120.500 -0.080 0.000 2.854 189 R HA 0.623 4.998 4.340 0.058 0.000 0.271 189 R C -0.728 175.529 176.300 -0.071 0.000 0.994 189 R CA -0.656 55.338 56.100 -0.177 0.000 0.945 189 R CB 1.753 31.944 30.300 -0.180 0.000 1.194 189 R HN 0.581 nan 8.270 nan 0.000 0.476 190 F N -0.739 119.203 119.950 -0.014 0.000 2.483 190 F HA 0.520 5.083 4.527 0.060 0.000 0.329 190 F C 0.259 176.054 175.800 -0.009 0.000 1.064 190 F CA -1.603 56.392 58.000 -0.009 0.000 0.986 190 F CB 0.470 39.465 39.000 -0.010 0.000 1.218 190 F HN 0.559 nan 8.300 nan 0.000 0.484 191 N N 1.015 119.893 118.700 0.296 0.000 2.499 191 N HA 0.444 5.219 4.740 0.058 0.000 0.281 191 N C -1.079 174.595 175.510 0.273 0.000 1.098 191 N CA -0.989 52.178 53.050 0.194 0.000 0.979 191 N CB 1.186 39.736 38.487 0.105 0.000 1.121 191 N HN 0.872 nan 8.380 nan 0.000 0.466 192 R N 1.087 121.710 120.500 0.205 0.000 2.532 192 R HA 0.550 4.924 4.340 0.058 0.000 0.295 192 R C -2.382 173.968 176.300 0.084 0.000 0.968 192 R CA -1.837 54.366 56.100 0.172 0.000 0.916 192 R CB 0.365 30.780 30.300 0.192 0.000 1.124 192 R HN 0.451 nan 8.270 nan 0.000 0.463 193 P HA 0.006 nan 4.420 nan 0.000 0.262 193 P C -0.838 176.484 177.300 0.037 0.000 1.182 193 P CA -0.111 63.010 63.100 0.035 0.000 0.761 193 P CB 0.742 32.454 31.700 0.020 0.000 0.795 194 A N 3.974 126.812 122.820 0.030 0.000 2.276 194 A HA 0.329 4.684 4.320 0.058 0.000 0.300 194 A C 0.273 177.873 177.584 0.027 0.000 1.235 194 A CA -0.708 51.345 52.037 0.027 0.000 0.867 194 A CB 0.334 19.345 19.000 0.019 0.000 1.137 194 A HN 0.416 nan 8.150 nan 0.000 0.527 195 V N 3.688 123.622 119.914 0.033 0.000 2.493 195 V HA 0.001 4.156 4.120 0.058 0.000 0.292 195 V C 0.344 176.451 176.094 0.020 0.000 1.016 195 V CA 0.528 62.847 62.300 0.032 0.000 1.097 195 V CB -0.307 31.541 31.823 0.043 0.000 0.947 195 V HN 0.947 nan 8.190 nan 0.000 0.479 196 E N 3.520 123.730 120.200 0.017 0.000 2.266 196 E HA 0.365 4.750 4.350 0.058 0.000 0.277 196 E C -0.230 176.375 176.600 0.009 0.000 1.018 196 E CA -0.454 55.953 56.400 0.012 0.000 0.840 196 E CB 1.030 30.737 29.700 0.011 0.000 1.082 196 E HN 0.648 nan 8.360 nan 0.000 0.395 197 Q N 2.326 122.129 119.800 0.005 0.000 2.566 197 Q HA 0.068 4.443 4.340 0.058 0.000 0.221 197 Q C -1.230 174.771 176.000 0.002 0.000 1.195 197 Q CA -0.267 55.537 55.803 0.002 0.000 0.967 197 Q CB 0.218 28.955 28.738 -0.002 0.000 1.337 197 Q HN 0.388 nan 8.270 nan 0.000 0.553 198 D N 3.152 123.554 120.400 0.004 0.000 2.443 198 D HA 0.419 5.094 4.640 0.058 0.000 0.221 198 D C 0.800 177.102 176.300 0.002 0.000 1.097 198 D CA 0.888 54.890 54.000 0.004 0.000 0.865 198 D CB 0.356 41.160 40.800 0.006 0.000 1.034 198 D HN 0.661 nan 8.370 nan 0.000 0.511 199 G N 4.356 113.157 108.800 0.001 0.000 2.565 199 G HA2 -0.363 3.631 3.960 0.058 0.000 0.295 199 G HA3 -0.363 3.631 3.960 0.058 0.000 0.295 199 G C 0.756 175.655 174.900 -0.002 0.000 1.165 199 G CA 0.488 45.587 45.100 -0.000 0.000 0.977 199 G HN 0.538 nan 8.290 nan 0.000 0.546 200 E N 1.689 121.888 120.200 -0.002 0.000 2.498 200 E HA 0.615 5.000 4.350 0.058 0.000 0.203 200 E C 1.236 177.835 176.600 -0.002 0.000 1.013 200 E CA 1.132 57.530 56.400 -0.003 0.000 0.927 200 E CB -0.012 29.685 29.700 -0.004 0.000 1.012 200 E HN 1.021 nan 8.360 nan 0.000 0.482 201 A N 0.268 123.089 122.820 0.001 0.000 2.286 201 A HA 0.632 4.987 4.320 0.058 0.000 0.286 201 A C -0.651 176.935 177.584 0.004 0.000 1.097 201 A CA -0.461 51.579 52.037 0.004 0.000 0.821 201 A CB 0.512 19.517 19.000 0.008 0.000 1.076 201 A HN 0.227 nan 8.150 nan 0.000 0.490 202 L N 1.548 122.775 121.223 0.006 0.000 2.325 202 L HA 0.475 4.850 4.340 0.058 0.000 0.281 202 L C -1.030 175.850 176.870 0.016 0.000 1.004 202 L CA -0.712 54.133 54.840 0.009 0.000 0.823 202 L CB 1.907 43.969 42.059 0.004 0.000 1.236 202 L HN 0.403 nan 8.230 nan 0.000 0.415 203 V N 2.814 122.739 119.914 0.018 0.000 2.357 203 V HA 0.806 4.961 4.120 0.058 0.000 0.284 203 V C 0.449 176.558 176.094 0.025 0.000 1.018 203 V CA -0.187 62.126 62.300 0.022 0.000 0.841 203 V CB 1.045 32.879 31.823 0.018 0.000 0.991 203 V HN 0.941 nan 8.190 nan 0.000 0.437 204 G N 3.357 112.175 108.800 0.030 0.000 3.085 204 G HA2 0.832 4.827 3.960 0.058 0.000 0.264 204 G HA3 0.832 4.827 3.960 0.058 0.000 0.264 204 G C -0.788 174.129 174.900 0.029 0.000 1.206 204 G CA 0.059 45.178 45.100 0.032 0.000 0.809 204 G HN 1.024 nan 8.290 nan 0.000 0.592 205 V N -2.720 117.210 119.914 0.026 0.000 3.141 205 V HA 0.800 4.955 4.120 0.058 0.000 0.312 205 V C -0.285 175.823 176.094 0.024 0.000 1.157 205 V CA -1.097 61.217 62.300 0.023 0.000 1.041 205 V CB 1.484 33.314 31.823 0.012 0.000 1.071 205 V HN 0.634 nan 8.190 nan 0.000 0.441 206 V N 2.837 122.768 119.914 0.028 0.000 2.415 206 V HA 0.195 4.350 4.120 0.058 0.000 0.267 206 V C 1.723 177.825 176.094 0.014 0.000 1.042 206 V CA 0.945 63.263 62.300 0.031 0.000 1.000 206 V CB 0.253 32.098 31.823 0.036 0.000 1.015 206 V HN 1.227 nan 8.190 nan 0.000 0.478 207 S N 4.124 119.831 115.700 0.011 0.000 2.395 207 S HA 0.311 4.816 4.470 0.058 0.000 0.225 207 S C 0.725 175.326 174.600 0.001 0.000 1.027 207 S CA 0.484 58.673 58.200 -0.018 0.000 0.965 207 S CB 0.197 63.350 63.200 -0.078 0.000 0.812 207 S HN 1.257 nan 8.310 nan 0.000 0.482 208 A N 0.343 123.184 122.820 0.036 0.000 2.605 208 A HA 0.626 4.981 4.320 0.058 0.000 0.294 208 A C -1.198 176.290 177.584 -0.159 0.000 1.062 208 A CA -0.856 51.159 52.037 -0.037 0.000 0.682 208 A CB 0.746 19.743 19.000 -0.005 0.000 1.278 208 A HN 0.209 nan 8.150 nan 0.000 0.410 209 I N 1.842 122.245 120.570 -0.279 0.000 2.342 209 I HA 0.212 4.417 4.170 0.058 0.000 0.291 209 I C -0.122 175.497 176.117 -0.831 0.000 1.010 209 I CA -0.153 60.858 61.300 -0.482 0.000 1.308 209 I CB 1.093 38.851 38.000 -0.404 0.000 1.400 209 I HN 0.711 nan 8.210 nan 0.000 0.488 210 D N 6.711 126.616 120.400 -0.825 0.000 2.470 210 D HA 0.061 4.736 4.640 0.058 0.000 0.226 210 D C 0.144 176.155 176.300 -0.480 0.000 1.196 210 D CA -0.068 53.418 54.000 -0.857 0.000 0.979 210 D CB 0.071 40.318 40.800 -0.922 0.000 1.059 210 D HN 0.249 nan 8.370 nan 0.000 0.515 211 H N 3.570 122.495 119.070 -0.242 0.000 2.652 211 H HA 0.174 4.765 4.556 0.058 0.000 0.349 211 H C -1.365 173.711 175.328 -0.418 0.000 1.099 211 H CA -1.442 54.493 56.048 -0.188 0.000 1.417 211 H CB 0.845 30.532 29.762 -0.126 0.000 1.457 211 H HN 0.424 nan 8.280 nan 0.000 0.568 212 P HA 0.068 nan 4.420 nan 0.000 0.261 212 P C 0.432 177.644 177.300 -0.146 0.000 1.352 212 P CA 0.226 63.173 63.100 -0.255 0.000 0.891 212 P CB 0.029 31.526 31.700 -0.338 0.000 1.383 213 F N 0.146 120.122 119.950 0.043 0.000 2.569 213 F HA 0.335 4.897 4.527 0.058 0.000 0.295 213 F C 1.936 177.510 175.800 -0.376 0.000 1.115 213 F CA 0.670 58.610 58.000 -0.100 0.000 1.450 213 F CB -1.147 37.750 39.000 -0.171 0.000 1.107 213 F HN 0.075 nan 8.300 nan 0.000 0.563 214 G N 0.802 109.294 108.800 -0.513 0.000 2.147 214 G HA2 -0.287 3.708 3.960 0.058 0.000 0.244 214 G HA3 -0.287 3.708 3.960 0.058 0.000 0.244 214 G C -0.001 174.630 174.900 -0.449 0.000 1.005 214 G CA -0.172 44.292 45.100 -1.059 0.000 0.713 214 G HN 0.288 nan 8.290 nan 0.000 0.515 215 N N -0.591 117.987 118.700 -0.203 0.000 2.453 215 N HA 0.364 5.139 4.740 0.058 0.000 0.253 215 N C 0.278 175.730 175.510 -0.096 0.000 1.252 215 N CA 0.126 53.162 53.050 -0.023 0.000 0.917 215 N CB 1.440 40.057 38.487 0.217 0.000 1.117 215 N HN 0.127 nan 8.380 nan 0.000 0.442 216 V N 2.125 122.069 119.914 0.051 0.000 2.357 216 V HA 0.251 4.406 4.120 0.058 0.000 0.284 216 V C -0.640 175.593 176.094 0.232 0.000 1.018 216 V CA -0.764 61.558 62.300 0.036 0.000 0.841 216 V CB 0.540 32.360 31.823 -0.005 0.000 0.991 216 V HN 0.510 nan 8.190 nan 0.000 0.437 217 W N 3.312 124.576 121.300 -0.059 0.000 2.433 217 W HA 0.648 5.343 4.660 0.057 0.000 0.315 217 W C 0.665 177.128 176.519 -0.093 0.000 1.087 217 W CA -0.923 56.373 57.345 -0.081 0.000 1.205 217 W CB 1.609 31.026 29.460 -0.072 0.000 1.288 217 W HN 0.653 nan 8.180 nan 0.000 0.504 218 T N -0.430 114.182 114.554 0.096 0.000 2.948 218 T HA 0.243 4.628 4.350 0.058 0.000 0.285 218 T C 0.728 175.410 174.700 -0.031 0.000 1.019 218 T CA -0.764 61.356 62.100 0.033 0.000 1.013 218 T CB 1.353 70.242 68.868 0.034 0.000 1.117 218 T HN 0.381 nan 8.240 nan 0.000 0.533 219 N N 0.587 119.277 118.700 -0.018 0.000 2.370 219 N HA 0.063 4.837 4.740 0.058 0.000 0.198 219 N C -0.045 175.604 175.510 0.231 0.000 1.156 219 N CA -0.277 52.767 53.050 -0.011 0.000 0.839 219 N CB -0.566 37.906 38.487 -0.024 0.000 0.989 219 N HN 0.729 nan 8.380 nan 0.000 0.468 220 I N 1.722 122.417 120.570 0.209 0.000 2.294 220 I HA 0.078 4.283 4.170 0.058 0.000 0.295 220 I C 0.418 176.643 176.117 0.180 0.000 1.098 220 I CA -0.632 60.766 61.300 0.163 0.000 1.277 220 I CB -0.264 37.771 38.000 0.059 0.000 1.434 220 I HN 0.107 nan 8.210 nan 0.000 0.498 221 H N 5.984 125.060 119.070 0.009 0.000 2.546 221 H HA 0.198 4.789 4.556 0.059 0.000 0.365 221 H C 1.447 176.611 175.328 -0.272 0.000 1.220 221 H CA -0.304 55.535 56.048 -0.347 0.000 1.386 221 H CB 0.965 30.435 29.762 -0.486 0.000 1.510 221 H HN 0.542 nan 8.280 nan 0.000 0.591 222 R N 0.493 120.356 120.500 -1.062 0.000 2.103 222 R HA -0.174 4.200 4.340 0.058 0.000 0.242 222 R C 1.665 177.764 176.300 -0.335 0.000 1.142 222 R CA 1.998 57.713 56.100 -0.642 0.000 0.960 222 R CB -1.207 28.688 30.300 -0.675 0.000 0.858 222 R HN 0.722 nan 8.270 nan 0.000 0.439 223 T N -1.103 113.362 114.554 -0.148 0.000 2.867 223 T HA -0.125 4.260 4.350 0.058 0.000 0.268 223 T C 1.494 176.183 174.700 -0.018 0.000 1.057 223 T CA 1.349 63.449 62.100 -0.001 0.000 1.136 223 T CB -0.307 68.620 68.868 0.099 0.000 0.874 223 T HN 0.185 nan 8.240 nan 0.000 0.466 224 D N 1.461 121.864 120.400 0.005 0.000 2.144 224 D HA -0.011 4.663 4.640 0.058 0.000 0.199 224 D C 2.136 178.409 176.300 -0.046 0.000 0.984 224 D CA 0.890 54.883 54.000 -0.012 0.000 0.834 224 D CB -0.216 40.595 40.800 0.017 0.000 0.955 224 D HN 0.399 nan 8.370 nan 0.000 0.465 225 L N 0.641 121.812 121.223 -0.087 0.000 2.131 225 L HA -0.138 4.237 4.340 0.058 0.000 0.210 225 L C 1.992 178.806 176.870 -0.094 0.000 1.092 225 L CA 1.046 55.825 54.840 -0.101 0.000 0.759 225 L CB -0.286 41.681 42.059 -0.153 0.000 0.903 225 L HN -0.041 nan 8.230 nan 0.000 0.435 226 E N -0.409 119.731 120.200 -0.099 0.000 2.482 226 E HA -0.100 4.285 4.350 0.058 0.000 0.196 226 E C 1.825 178.390 176.600 -0.058 0.000 1.047 226 E CA 0.127 56.476 56.400 -0.085 0.000 0.869 226 E CB 0.245 29.888 29.700 -0.094 0.000 0.836 226 E HN 0.276 nan 8.360 nan 0.000 0.520 227 K N 0.075 120.446 120.400 -0.048 0.000 2.217 227 K HA 0.003 4.358 4.320 0.058 0.000 0.202 227 K C 1.655 178.236 176.600 -0.033 0.000 1.051 227 K CA 0.945 57.211 56.287 -0.035 0.000 0.952 227 K CB 0.206 32.690 32.500 -0.026 0.000 0.736 227 K HN 0.069 nan 8.250 nan 0.000 0.453 228 A N -0.025 122.773 122.820 -0.038 0.000 2.343 228 A HA 0.351 4.706 4.320 0.058 0.000 0.223 228 A C 1.069 178.630 177.584 -0.038 0.000 1.214 228 A CA 0.654 52.671 52.037 -0.033 0.000 0.900 228 A CB 0.244 19.226 19.000 -0.029 0.000 0.942 228 A HN 0.286 nan 8.150 nan 0.000 0.507 229 G N -0.121 108.649 108.800 -0.049 0.000 2.212 229 G HA2 -0.195 3.799 3.960 0.058 0.000 0.255 229 G HA3 -0.195 3.799 3.960 0.058 0.000 0.255 229 G C -0.138 174.726 174.900 -0.060 0.000 1.062 229 G CA 0.258 45.326 45.100 -0.053 0.000 0.815 229 G HN 0.451 nan 8.290 nan 0.000 0.497 230 I N 1.123 121.646 120.570 -0.078 0.000 2.312 230 I HA 0.602 4.806 4.170 0.058 0.000 0.290 230 I C 1.023 177.057 176.117 -0.138 0.000 1.008 230 I CA 0.034 61.282 61.300 -0.086 0.000 1.226 230 I CB 1.422 39.376 38.000 -0.077 0.000 1.371 230 I HN 0.235 nan 8.210 nan 0.000 0.468 231 G N 4.357 113.081 108.800 -0.127 0.000 2.816 231 G HA2 0.470 4.465 3.960 0.058 0.000 0.288 231 G HA3 0.470 4.465 3.960 0.058 0.000 0.288 231 G C -1.266 173.565 174.900 -0.116 0.000 1.334 231 G CA -0.588 44.393 45.100 -0.199 0.000 0.978 231 G HN 0.263 nan 8.290 nan 0.000 0.493 232 Y N 0.348 120.623 120.300 -0.042 0.000 2.865 232 Y HA 0.286 4.871 4.550 0.058 0.000 0.338 232 Y C 1.640 177.525 175.900 -0.025 0.000 1.269 232 Y CA 1.463 59.542 58.100 -0.034 0.000 1.585 232 Y CB 0.452 38.890 38.460 -0.037 0.000 1.224 232 Y HN 1.120 nan 8.280 nan 0.000 0.554 233 G N 1.114 110.006 108.800 0.153 0.000 2.231 233 G HA2 -0.125 3.870 3.960 0.058 0.000 0.206 233 G HA3 -0.125 3.870 3.960 0.058 0.000 0.206 233 G C 0.250 175.180 174.900 0.050 0.000 0.996 233 G CA -0.399 44.748 45.100 0.079 0.000 0.645 233 G HN 1.025 nan 8.290 nan 0.000 0.498 234 A N 1.130 123.975 122.820 0.042 0.000 2.451 234 A HA 0.635 4.989 4.320 0.058 0.000 0.266 234 A C 0.800 178.400 177.584 0.028 0.000 1.119 234 A CA 0.037 52.087 52.037 0.021 0.000 0.786 234 A CB 0.027 19.027 19.000 -0.000 0.000 1.061 234 A HN 0.466 nan 8.150 nan 0.000 0.503 235 R N 2.155 122.669 120.500 0.025 0.000 2.399 235 R HA 0.287 4.662 4.340 0.058 0.000 0.324 235 R C -0.740 175.576 176.300 0.027 0.000 1.030 235 R CA 0.370 56.487 56.100 0.029 0.000 0.984 235 R CB 0.008 30.323 30.300 0.024 0.000 0.961 235 R HN 0.652 nan 8.270 nan 0.000 0.433 236 L N 2.800 124.045 121.223 0.036 0.000 2.342 236 L HA 0.543 4.917 4.340 0.058 0.000 0.271 236 L C 0.235 177.136 176.870 0.051 0.000 1.008 236 L CA -0.977 53.884 54.840 0.036 0.000 0.818 236 L CB 1.920 43.999 42.059 0.033 0.000 1.296 236 L HN 0.447 nan 8.230 nan 0.000 0.427 237 R N 2.423 122.951 120.500 0.047 0.000 2.265 237 R HA 0.486 4.861 4.340 0.058 0.000 0.328 237 R C -1.496 174.848 176.300 0.073 0.000 0.969 237 R CA -0.740 55.397 56.100 0.061 0.000 0.832 237 R CB 1.185 31.509 30.300 0.039 0.000 1.139 237 R HN 0.417 nan 8.270 nan 0.000 0.457 238 L N 4.447 125.741 121.223 0.119 0.000 2.295 238 L HA 0.405 4.780 4.340 0.058 0.000 0.281 238 L C -1.065 175.925 176.870 0.200 0.000 1.018 238 L CA 0.113 55.032 54.840 0.131 0.000 0.841 238 L CB 1.822 43.950 42.059 0.115 0.000 1.218 238 L HN 0.542 nan 8.230 nan 0.000 0.424 239 T N 6.488 121.121 114.554 0.133 0.000 2.744 239 T HA 0.546 4.930 4.350 0.058 0.000 0.291 239 T C -0.012 174.770 174.700 0.137 0.000 0.957 239 T CA -0.242 61.929 62.100 0.119 0.000 1.002 239 T CB 0.578 69.477 68.868 0.052 0.000 0.919 239 T HN 0.424 nan 8.240 nan 0.000 0.468 240 L N 2.632 123.968 121.223 0.188 0.000 2.331 240 L HA 0.417 4.791 4.340 0.058 0.000 0.275 240 L C 0.802 177.738 176.870 0.109 0.000 1.022 240 L CA -0.681 54.261 54.840 0.170 0.000 0.812 240 L CB 1.091 43.310 42.059 0.267 0.000 1.257 240 L HN 0.635 nan 8.230 nan 0.000 0.435 241 D N 1.756 122.208 120.400 0.086 0.000 2.983 241 D HA -0.211 4.464 4.640 0.058 0.000 0.225 241 D C 1.145 177.470 176.300 0.041 0.000 1.174 241 D CA 1.450 55.489 54.000 0.064 0.000 0.831 241 D CB -0.642 40.203 40.800 0.075 0.000 1.104 241 D HN 1.033 nan 8.370 nan 0.000 0.421 242 G N -1.778 107.044 108.800 0.036 0.000 2.328 242 G HA2 -0.387 3.608 3.960 0.058 0.000 0.256 242 G HA3 -0.387 3.608 3.960 0.058 0.000 0.256 242 G C 1.058 175.960 174.900 0.004 0.000 1.014 242 G CA 1.407 46.519 45.100 0.020 0.000 0.620 242 G HN 1.449 nan 8.290 nan 0.000 0.530 243 V N -2.233 117.678 119.914 -0.004 0.000 3.432 243 V HA 0.676 4.830 4.120 0.058 0.000 0.298 243 V C 0.679 176.726 176.094 -0.079 0.000 1.464 243 V CA 0.383 62.664 62.300 -0.032 0.000 1.046 243 V CB 0.441 32.250 31.823 -0.025 0.000 0.887 243 V HN 0.318 nan 8.190 nan 0.000 0.441 244 L N 3.969 125.139 121.223 -0.088 0.000 2.387 244 L HA 0.505 4.880 4.340 0.058 0.000 0.259 244 L C -2.526 174.167 176.870 -0.295 0.000 1.050 244 L CA -1.426 53.265 54.840 -0.249 0.000 0.922 244 L CB 1.807 43.728 42.059 -0.230 0.000 1.280 244 L HN 0.046 nan 8.230 nan 0.000 0.449 245 P HA 0.108 nan 4.420 nan 0.000 0.247 245 P C -0.372 176.819 177.300 -0.182 0.000 1.756 245 P CA -0.225 62.789 63.100 -0.143 0.000 1.117 245 P CB -0.184 31.461 31.700 -0.092 0.000 1.869 246 F N 1.385 121.336 119.950 0.003 0.000 2.506 246 F HA 0.165 4.727 4.527 0.058 0.000 0.351 246 F C 1.376 177.185 175.800 0.015 0.000 1.136 246 F CA 0.572 58.578 58.000 0.009 0.000 1.298 246 F CB 0.606 39.619 39.000 0.022 0.000 1.145 246 F HN 0.217 nan 8.300 nan 0.000 0.593 247 E N 1.630 121.954 120.200 0.208 0.000 2.260 247 E HA 0.734 5.119 4.350 0.058 0.000 0.266 247 E C -1.195 175.475 176.600 0.118 0.000 0.887 247 E CA -0.818 55.656 56.400 0.123 0.000 0.777 247 E CB 2.012 31.752 29.700 0.067 0.000 1.205 247 E HN 0.681 nan 8.360 nan 0.000 0.414 248 A N 3.603 126.482 122.820 0.098 0.000 2.597 248 A HA 0.621 4.976 4.320 0.058 0.000 0.292 248 A C -2.864 174.760 177.584 0.067 0.000 1.057 248 A CA -1.303 50.783 52.037 0.082 0.000 0.674 248 A CB 1.365 20.421 19.000 0.093 0.000 1.278 248 A HN 0.349 nan 8.150 nan 0.000 0.416 249 P HA 0.317 nan 4.420 nan 0.000 0.272 249 P C -0.481 176.864 177.300 0.075 0.000 1.223 249 P CA -0.185 62.949 63.100 0.057 0.000 0.784 249 P CB 0.608 32.337 31.700 0.048 0.000 0.923 250 L N 3.120 124.395 121.223 0.087 0.000 2.369 250 L HA 0.291 4.666 4.340 0.058 0.000 0.279 250 L C 0.249 177.249 176.870 0.218 0.000 1.108 250 L CA 0.788 55.709 54.840 0.135 0.000 0.852 250 L CB -0.412 41.703 42.059 0.093 0.000 1.169 250 L HN 0.535 nan 8.230 nan 0.000 0.452 251 T N 2.024 116.680 114.554 0.170 0.000 2.916 251 T HA 0.567 4.952 4.350 0.058 0.000 0.292 251 T C -2.091 172.533 174.700 -0.128 0.000 1.055 251 T CA -1.831 60.275 62.100 0.010 0.000 1.009 251 T CB 1.667 70.508 68.868 -0.045 0.000 1.118 251 T HN 0.308 nan 8.240 nan 0.000 0.497 252 P HA 0.031 nan 4.420 nan 0.000 0.216 252 P C 0.599 177.713 177.300 -0.309 0.000 1.150 252 P CA 1.215 63.969 63.100 -0.577 0.000 0.843 252 P CB 0.136 31.485 31.700 -0.584 0.000 0.787 253 T N -4.398 109.954 114.554 -0.337 0.000 2.731 253 T HA 0.370 4.755 4.350 0.058 0.000 0.300 253 T C 0.070 174.471 174.700 -0.498 0.000 1.283 253 T CA -0.631 61.154 62.100 -0.524 0.000 1.005 253 T CB -0.018 68.646 68.868 -0.341 0.000 1.420 253 T HN -0.331 nan 8.240 nan 0.000 0.503 254 F N 1.185 120.956 119.950 -0.300 0.000 2.113 254 F HA 0.155 4.717 4.527 0.058 0.000 0.297 254 F C 2.789 178.499 175.800 -0.150 0.000 1.103 254 F CA 1.189 59.030 58.000 -0.265 0.000 1.248 254 F CB -0.959 37.865 39.000 -0.293 0.000 0.999 254 F HN 0.627 nan 8.300 nan 0.000 0.475 255 A N 0.005 122.866 122.820 0.069 0.000 2.125 255 A HA -0.171 4.184 4.320 0.058 0.000 0.219 255 A C 1.672 179.253 177.584 -0.006 0.000 1.156 255 A CA 1.719 53.770 52.037 0.023 0.000 0.671 255 A CB -0.853 18.152 19.000 0.009 0.000 0.794 255 A HN 0.298 nan 8.150 nan 0.000 0.459 256 D N 0.244 120.623 120.400 -0.034 0.000 2.309 256 D HA -0.038 4.637 4.640 0.058 0.000 0.212 256 D C 1.859 178.152 176.300 -0.010 0.000 0.968 256 D CA 1.205 55.181 54.000 -0.038 0.000 0.882 256 D CB -0.231 40.526 40.800 -0.072 0.000 0.918 256 D HN 0.497 nan 8.370 nan 0.000 0.503 257 A N -0.294 122.530 122.820 0.007 0.000 2.206 257 A HA 0.421 4.776 4.320 0.058 0.000 0.211 257 A C 1.597 179.195 177.584 0.024 0.000 1.158 257 A CA 1.319 53.371 52.037 0.025 0.000 0.761 257 A CB -0.124 18.903 19.000 0.044 0.000 0.801 257 A HN 0.321 nan 8.150 nan 0.000 0.473 258 G N -0.416 108.394 108.800 0.015 0.000 2.848 258 G HA2 -0.210 3.784 3.960 0.058 0.000 0.246 258 G HA3 -0.210 3.784 3.960 0.058 0.000 0.246 258 G C -0.214 174.695 174.900 0.015 0.000 1.374 258 G CA -0.105 45.003 45.100 0.014 0.000 0.982 258 G HN 0.540 nan 8.290 nan 0.000 0.563 259 E N 0.722 120.933 120.200 0.018 0.000 2.436 259 E HA 0.361 4.746 4.350 0.058 0.000 0.262 259 E C 0.603 177.215 176.600 0.019 0.000 1.063 259 E CA -0.045 56.366 56.400 0.018 0.000 0.944 259 E CB 0.766 30.479 29.700 0.022 0.000 0.950 259 E HN 0.440 nan 8.360 nan 0.000 0.444 260 I N 1.933 122.511 120.570 0.013 0.000 2.826 260 I HA -0.124 4.081 4.170 0.058 0.000 0.295 260 I C 1.502 177.632 176.117 0.022 0.000 1.213 260 I CA 1.373 62.678 61.300 0.009 0.000 1.436 260 I CB -0.031 37.970 38.000 0.002 0.000 1.348 260 I HN 0.938 nan 8.210 nan 0.000 0.570 261 G N 4.074 112.889 108.800 0.024 0.000 2.234 261 G HA2 -0.245 3.750 3.960 0.058 0.000 0.235 261 G HA3 -0.245 3.750 3.960 0.058 0.000 0.235 261 G C 0.227 175.165 174.900 0.063 0.000 0.997 261 G CA -0.473 44.655 45.100 0.047 0.000 0.623 261 G HN 0.566 nan 8.290 nan 0.000 0.514 262 N N 1.237 119.970 118.700 0.055 0.000 2.518 262 N HA 0.381 5.156 4.740 0.058 0.000 0.266 262 N C 0.762 176.317 175.510 0.075 0.000 1.196 262 N CA -0.305 52.784 53.050 0.066 0.000 0.947 262 N CB 0.483 39.002 38.487 0.053 0.000 1.098 262 N HN 0.189 nan 8.380 nan 0.000 0.450 263 I N 1.452 122.078 120.570 0.094 0.000 2.598 263 I HA 0.044 4.249 4.170 0.058 0.000 0.284 263 I C 0.622 176.791 176.117 0.086 0.000 1.140 263 I CA -0.225 61.128 61.300 0.089 0.000 1.420 263 I CB -0.774 37.308 38.000 0.137 0.000 1.387 263 I HN 0.413 nan 8.210 nan 0.000 0.553 264 A N 8.409 131.289 122.820 0.100 0.000 2.318 264 A HA 0.745 5.100 4.320 0.058 0.000 0.324 264 A C -0.319 177.386 177.584 0.202 0.000 1.170 264 A CA -0.577 51.534 52.037 0.122 0.000 0.810 264 A CB 0.807 19.859 19.000 0.087 0.000 1.198 264 A HN 0.632 nan 8.150 nan 0.000 0.484 265 I N 3.302 123.976 120.570 0.173 0.000 2.354 265 I HA 0.535 4.740 4.170 0.058 0.000 0.292 265 I C -0.485 175.763 176.117 0.219 0.000 0.989 265 I CA -0.477 60.924 61.300 0.169 0.000 1.188 265 I CB 0.998 39.048 38.000 0.083 0.000 1.342 265 I HN 0.842 nan 8.210 nan 0.000 0.457 266 Y N 4.374 124.662 120.300 -0.020 0.000 2.705 266 Y HA 0.684 5.269 4.550 0.058 0.000 0.332 266 Y C -1.836 174.044 175.900 -0.034 0.000 1.221 266 Y CA -1.462 56.617 58.100 -0.035 0.000 1.059 266 Y CB 1.163 39.515 38.460 -0.180 0.000 1.298 266 Y HN 0.211 nan 8.280 nan 0.000 0.459 267 L N 3.920 125.148 121.223 0.008 0.000 2.257 267 L HA 0.346 4.721 4.340 0.058 0.000 0.290 267 L C -0.358 176.463 176.870 -0.082 0.000 1.044 267 L CA -0.783 53.974 54.840 -0.137 0.000 0.810 267 L CB 0.848 42.864 42.059 -0.071 0.000 1.193 267 L HN 0.801 nan 8.230 nan 0.000 0.425 268 N N 1.003 119.536 118.700 -0.279 0.000 2.294 268 N HA -0.039 4.735 4.740 0.058 0.000 0.248 268 N C 0.950 176.411 175.510 -0.082 0.000 1.300 268 N CA -0.056 52.911 53.050 -0.139 0.000 0.925 268 N CB 0.344 38.509 38.487 -0.537 0.000 1.188 268 N HN 0.515 nan 8.380 nan 0.000 0.512 269 S N -1.774 113.925 115.700 -0.003 0.000 2.603 269 S HA 0.010 4.515 4.470 0.058 0.000 0.229 269 S C 0.758 175.374 174.600 0.027 0.000 0.972 269 S CA 0.038 58.271 58.200 0.055 0.000 0.935 269 S CB -0.287 63.002 63.200 0.148 0.000 0.769 269 S HN 0.540 nan 8.310 nan 0.000 0.536 270 R N 0.437 120.887 120.500 -0.084 0.000 2.397 270 R HA 0.360 4.735 4.340 0.058 0.000 0.241 270 R C 1.424 177.714 176.300 -0.016 0.000 0.914 270 R CA 0.432 56.536 56.100 0.007 0.000 1.071 270 R CB -0.574 29.727 30.300 0.002 0.000 1.116 270 R HN 0.566 nan 8.270 nan 0.000 0.524 271 G N 0.797 109.500 108.800 -0.162 0.000 2.131 271 G HA2 -0.288 3.707 3.960 0.058 0.000 0.223 271 G HA3 -0.288 3.707 3.960 0.058 0.000 0.223 271 G C -0.505 174.001 174.900 -0.658 0.000 0.990 271 G CA -0.163 44.700 45.100 -0.396 0.000 0.671 271 G HN 0.288 nan 8.290 nan 0.000 0.521 272 Y N -1.183 118.907 120.300 -0.350 0.000 2.446 272 Y HA 0.662 5.247 4.550 0.057 0.000 0.338 272 Y C 0.549 176.232 175.900 -0.362 0.000 1.055 272 Y CA -1.230 56.678 58.100 -0.320 0.000 1.101 272 Y CB 1.556 39.851 38.460 -0.275 0.000 1.221 272 Y HN 0.187 nan 8.280 nan 0.000 0.460 273 L N 2.421 123.581 121.223 -0.104 0.000 2.462 273 L HA 0.281 4.656 4.340 0.058 0.000 0.272 273 L C -0.352 176.395 176.870 -0.206 0.000 1.166 273 L CA 0.944 55.682 54.840 -0.169 0.000 0.880 273 L CB -0.223 41.780 42.059 -0.094 0.000 1.142 273 L HN 0.618 nan 8.230 nan 0.000 0.473 274 S N 5.185 120.647 115.700 -0.397 0.000 2.667 274 S HA 0.727 5.231 4.470 0.058 0.000 0.292 274 S C -1.049 173.368 174.600 -0.305 0.000 1.126 274 S CA -0.608 57.346 58.200 -0.411 0.000 0.881 274 S CB 1.836 64.557 63.200 -0.798 0.000 1.132 274 S HN 0.681 nan 8.310 nan 0.000 0.492 275 I N 0.521 121.068 120.570 -0.037 0.000 2.722 275 I HA 0.801 5.006 4.170 0.058 0.000 0.295 275 I C -1.267 174.981 176.117 0.219 0.000 1.161 275 I CA -0.419 60.931 61.300 0.083 0.000 1.032 275 I CB 1.645 39.561 38.000 -0.140 0.000 1.244 275 I HN 0.874 nan 8.210 nan 0.000 0.421 276 A N 6.598 129.569 122.820 0.251 0.000 2.557 276 A HA 0.776 5.130 4.320 0.058 0.000 0.292 276 A C -1.497 176.146 177.584 0.099 0.000 1.139 276 A CA -0.800 51.366 52.037 0.215 0.000 0.665 276 A CB 1.854 21.117 19.000 0.438 0.000 1.285 276 A HN 0.678 nan 8.150 nan 0.000 0.433 277 R N 0.228 120.757 120.500 0.047 0.000 2.732 277 R HA 0.384 4.759 4.340 0.058 0.000 0.278 277 R C -0.937 175.361 176.300 -0.003 0.000 0.976 277 R CA -0.977 55.145 56.100 0.037 0.000 0.963 277 R CB 1.388 31.711 30.300 0.038 0.000 1.150 277 R HN 0.738 nan 8.270 nan 0.000 0.478 278 N N 1.106 119.815 118.700 0.016 0.000 2.405 278 N HA 0.067 4.842 4.740 0.058 0.000 0.260 278 N C -0.130 175.339 175.510 -0.069 0.000 1.152 278 N CA 0.720 53.763 53.050 -0.012 0.000 0.948 278 N CB 0.541 39.044 38.487 0.027 0.000 1.111 278 N HN 0.750 nan 8.380 nan 0.000 0.485 279 A N 1.889 124.609 122.820 -0.168 0.000 2.745 279 A HA 0.073 4.428 4.320 0.058 0.000 0.296 279 A C 0.173 177.707 177.584 -0.083 0.000 1.500 279 A CA 1.238 53.185 52.037 -0.150 0.000 0.766 279 A CB -1.965 16.977 19.000 -0.097 0.000 1.030 279 A HN 1.224 nan 8.150 nan 0.000 0.489 280 A N -1.107 121.663 122.820 -0.084 0.000 2.609 280 A HA 0.840 5.195 4.320 0.058 0.000 0.291 280 A C -0.023 177.533 177.584 -0.046 0.000 1.096 280 A CA 0.482 52.499 52.037 -0.033 0.000 0.684 280 A CB 0.534 19.537 19.000 0.005 0.000 1.282 280 A HN 1.718 nan 8.150 nan 0.000 0.412 281 S N -0.067 115.617 115.700 -0.026 0.000 2.489 281 S HA 0.393 4.897 4.470 0.058 0.000 0.277 281 S C 0.721 175.287 174.600 -0.056 0.000 1.230 281 S CA -0.428 57.718 58.200 -0.090 0.000 1.053 281 S CB 0.511 63.668 63.200 -0.073 0.000 0.955 281 S HN 1.254 nan 8.310 nan 0.000 0.488 282 L N 6.388 127.566 121.223 -0.075 0.000 2.168 282 L HA 0.398 4.773 4.340 0.058 0.000 0.203 282 L C 2.232 179.141 176.870 0.065 0.000 1.078 282 L CA 2.113 56.981 54.840 0.047 0.000 0.780 282 L CB -1.113 40.944 42.059 -0.003 0.000 0.939 282 L HN 0.775 nan 8.230 nan 0.000 0.451 283 A N -1.515 121.222 122.820 -0.138 0.000 1.970 283 A HA -0.104 4.250 4.320 0.058 0.000 0.216 283 A C 1.996 179.580 177.584 -0.001 0.000 1.170 283 A CA 1.116 53.103 52.037 -0.083 0.000 0.645 283 A CB -0.745 18.140 19.000 -0.193 0.000 0.816 283 A HN 0.505 nan 8.150 nan 0.000 0.447 284 Y N 0.178 120.436 120.300 -0.070 0.000 2.184 284 Y HA -0.008 4.576 4.550 0.058 0.000 0.290 284 Y C -0.169 175.584 175.900 -0.245 0.000 1.129 284 Y CA 0.897 58.889 58.100 -0.179 0.000 1.144 284 Y CB -2.079 36.296 38.460 -0.141 0.000 0.995 284 Y HN 0.280 nan 8.280 nan 0.000 0.513 285 P HA -0.141 nan 4.420 nan 0.000 0.217 285 P C 0.669 177.756 177.300 -0.356 0.000 1.150 285 P CA 1.755 64.621 63.100 -0.389 0.000 0.832 285 P CB -0.197 30.994 31.700 -0.849 0.000 0.787 286 Y N -2.903 117.525 120.300 0.214 0.000 2.468 286 Y HA 0.191 4.775 4.550 0.058 0.000 0.268 286 Y C 0.526 176.601 175.900 0.291 0.000 1.177 286 Y CA -0.482 57.752 58.100 0.223 0.000 1.265 286 Y CB -1.395 37.164 38.460 0.166 0.000 1.103 286 Y HN 0.125 nan 8.280 nan 0.000 0.522 287 H N -0.020 119.141 119.070 0.151 0.000 2.692 287 H HA -0.155 4.435 4.556 0.058 0.000 0.316 287 H C -0.249 175.165 175.328 0.143 0.000 1.176 287 H CA 0.238 56.368 56.048 0.137 0.000 1.142 287 H CB -1.504 28.317 29.762 0.097 0.000 1.475 287 H HN 0.285 nan 8.280 nan 0.000 0.423 288 L N 0.865 122.215 121.223 0.213 0.000 2.417 288 L HA 0.321 4.696 4.340 0.058 0.000 0.268 288 L C 0.785 177.723 176.870 0.114 0.000 1.158 288 L CA 0.305 55.242 54.840 0.162 0.000 0.819 288 L CB 0.791 42.938 42.059 0.146 0.000 1.112 288 L HN 0.044 nan 8.230 nan 0.000 0.458 289 K N 1.639 122.096 120.400 0.094 0.000 2.469 289 K HA 0.251 4.606 4.320 0.058 0.000 0.254 289 K C -0.850 175.778 176.600 0.048 0.000 0.939 289 K CA -0.771 55.561 56.287 0.074 0.000 0.812 289 K CB 2.413 34.962 32.500 0.083 0.000 1.301 289 K HN 0.680 nan 8.250 nan 0.000 0.433 290 E N -0.259 119.959 120.200 0.030 0.000 2.437 290 E HA 0.242 4.627 4.350 0.058 0.000 0.263 290 E C 0.649 177.261 176.600 0.020 0.000 1.030 290 E CA 0.759 57.169 56.400 0.016 0.000 0.934 290 E CB 0.281 29.981 29.700 0.000 0.000 0.943 290 E HN 0.721 nan 8.360 nan 0.000 0.444 291 G N 2.925 111.733 108.800 0.014 0.000 2.279 291 G HA2 -0.300 3.695 3.960 0.058 0.000 0.223 291 G HA3 -0.300 3.695 3.960 0.058 0.000 0.223 291 G C 0.354 175.268 174.900 0.024 0.000 1.015 291 G CA 0.093 45.202 45.100 0.014 0.000 0.621 291 G HN 0.545 nan 8.290 nan 0.000 0.506 292 M N 2.380 122.001 119.600 0.036 0.000 2.252 292 M HA 0.362 4.877 4.480 0.058 0.000 0.321 292 M C 1.422 177.748 176.300 0.043 0.000 1.070 292 M CA 0.746 56.074 55.300 0.045 0.000 1.143 292 M CB 0.532 33.170 32.600 0.062 0.000 1.498 292 M HN 0.623 nan 8.290 nan 0.000 0.445 293 S N 1.418 117.144 115.700 0.044 0.000 2.576 293 S HA 0.641 5.145 4.470 0.058 0.000 0.276 293 S C -0.415 174.217 174.600 0.053 0.000 1.339 293 S CA -0.947 57.278 58.200 0.042 0.000 1.039 293 S CB 1.023 64.245 63.200 0.037 0.000 0.902 293 S HN 0.754 nan 8.310 nan 0.000 0.516 294 A N 2.493 125.342 122.820 0.047 0.000 2.375 294 A HA 0.709 5.064 4.320 0.058 0.000 0.295 294 A C -0.265 177.346 177.584 0.046 0.000 1.066 294 A CA -0.861 51.209 52.037 0.054 0.000 0.722 294 A CB 1.108 20.137 19.000 0.049 0.000 1.206 294 A HN 0.911 nan 8.150 nan 0.000 0.435 295 R N 2.139 122.669 120.500 0.051 0.000 2.599 295 R HA 0.742 5.117 4.340 0.058 0.000 0.295 295 R C -1.939 174.386 176.300 0.042 0.000 0.963 295 R CA -0.376 55.748 56.100 0.040 0.000 0.883 295 R CB 1.980 32.301 30.300 0.035 0.000 1.171 295 R HN 0.611 nan 8.270 nan 0.000 0.450 296 V N 3.961 123.892 119.914 0.029 0.000 2.823 296 V HA 0.608 4.762 4.120 0.058 0.000 0.312 296 V C -1.473 174.630 176.094 0.015 0.000 1.072 296 V CA -0.224 62.091 62.300 0.024 0.000 0.937 296 V CB 2.079 33.910 31.823 0.013 0.000 1.013 296 V HN 1.033 nan 8.190 nan 0.000 0.430 297 E N 4.512 124.721 120.200 0.015 0.000 2.401 297 E HA 0.750 5.134 4.350 0.058 0.000 0.280 297 E C -1.126 175.479 176.600 0.009 0.000 1.039 297 E CA -0.855 55.550 56.400 0.008 0.000 0.814 297 E CB 1.826 31.532 29.700 0.009 0.000 1.275 297 E HN 0.883 nan 8.360 nan 0.000 0.448 298 A N 0.000 122.822 122.820 0.003 0.000 2.254 298 A HA 0.000 4.355 4.320 0.058 0.000 0.244 298 A CA 0.000 52.039 52.037 0.004 0.000 0.836 298 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486