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 1n61_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIPGSFDYHR PKSIADAVAL LTKLGEDARP LAGGHSLIPI MKTRLATPEH DATA SEQUENCE LVDLRDIGDL VGIREEGTDV VIGAMTTQHA LIGSDFLAAK LPIIRETSLL DATA SEQUENCE IADPQIRYMG TIGGNAANGD PGNDMPALMQ CLGAAYELTG PEGARIVAAR DATA SEQUENCE DYYQGAYFTA IEPGELLTAI RIPVPPTGHG YAYEKLKRKI GDYATAAAAV DATA SEQUENCE VLTMSGGKCV TASIGLTNVA NTPLWAEEAG KVLVGTALDK PALDKAVALA DATA SEQUENCE EAITAPASDG RGPAEYRTKM AGVMLRRAVE RAKARAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.603 32.600 0.005 0.000 1.302 2 I N 3.851 124.427 120.570 0.011 0.000 2.312 2 I HA 0.461 4.631 4.170 -0.000 0.000 0.290 2 I C -2.231 173.903 176.117 0.028 0.000 1.008 2 I CA -2.111 59.199 61.300 0.016 0.000 1.226 2 I CB 0.482 38.486 38.000 0.008 0.000 1.371 2 I HN 0.109 nan 8.210 nan 0.000 0.468 3 P HA 0.180 nan 4.420 nan 0.000 0.272 3 P C 0.246 177.597 177.300 0.084 0.000 1.240 3 P CA -0.193 62.954 63.100 0.078 0.000 0.791 3 P CB 0.676 32.460 31.700 0.140 0.000 0.978 4 G N 0.500 109.356 108.800 0.094 0.000 2.539 4 G HA2 0.273 4.233 3.960 -0.000 0.000 0.258 4 G HA3 0.273 4.233 3.960 -0.000 0.000 0.258 4 G C -0.130 174.859 174.900 0.148 0.000 1.202 4 G CA -0.303 44.848 45.100 0.085 0.000 0.851 4 G HN 0.450 nan 8.290 nan 0.000 0.556 5 S N -0.440 115.291 115.700 0.053 0.000 2.573 5 S HA 0.500 4.970 4.470 -0.000 0.000 0.277 5 S C -0.392 174.255 174.600 0.079 0.000 1.346 5 S CA 0.331 58.508 58.200 -0.038 0.000 1.034 5 S CB 0.162 63.310 63.200 -0.086 0.000 0.879 5 S HN 0.669 nan 8.310 nan 0.000 0.528 6 F N -1.211 118.711 119.950 -0.047 0.000 2.713 6 F HA 0.599 5.126 4.527 -0.000 0.000 0.311 6 F C -1.311 174.455 175.800 -0.056 0.000 1.141 6 F CA -1.461 56.498 58.000 -0.068 0.000 0.939 6 F CB 0.639 39.628 39.000 -0.018 0.000 1.325 6 F HN 0.222 nan 8.300 nan 0.000 0.453 7 D N 0.873 121.332 120.400 0.099 0.000 2.210 7 D HA 0.237 4.877 4.640 -0.000 0.000 0.249 7 D C -1.575 174.925 176.300 0.334 0.000 1.062 7 D CA 0.184 54.238 54.000 0.090 0.000 0.891 7 D CB 1.533 42.374 40.800 0.069 0.000 1.186 7 D HN 0.656 nan 8.370 nan 0.000 0.432 8 Y N 2.162 122.451 120.300 -0.019 0.000 2.364 8 Y HA 0.296 4.846 4.550 -0.000 0.000 0.340 8 Y C -0.724 175.052 175.900 -0.207 0.000 0.975 8 Y CA -0.465 57.681 58.100 0.078 0.000 1.089 8 Y CB 0.896 39.441 38.460 0.141 0.000 1.192 8 Y HN 0.345 nan 8.280 nan 0.000 0.454 9 H N 5.912 124.788 119.070 -0.322 0.000 2.637 9 H HA 0.501 5.057 4.556 -0.000 0.000 0.363 9 H C -0.754 174.295 175.328 -0.467 0.000 1.131 9 H CA -1.082 54.796 56.048 -0.284 0.000 1.183 9 H CB 2.098 31.796 29.762 -0.107 0.000 1.637 9 H HN 0.608 nan 8.280 nan 0.000 0.531 10 R N 2.683 123.076 120.500 -0.178 0.000 2.564 10 R HA 0.236 4.576 4.340 -0.000 0.000 0.282 10 R C -2.553 173.720 176.300 -0.045 0.000 1.573 10 R CA -1.644 54.367 56.100 -0.149 0.000 1.588 10 R CB 1.115 31.350 30.300 -0.107 0.000 1.154 10 R HN 0.422 nan 8.270 nan 0.000 0.606 11 P HA 0.051 nan 4.420 nan 0.000 0.269 11 P C -0.220 177.071 177.300 -0.015 0.000 1.209 11 P CA -0.173 62.916 63.100 -0.020 0.000 0.776 11 P CB 1.200 32.882 31.700 -0.031 0.000 0.876 12 K N 0.014 120.409 120.400 -0.008 0.000 2.379 12 K HA 0.101 4.420 4.320 -0.000 0.000 0.194 12 K C 0.935 177.531 176.600 -0.006 0.000 1.031 12 K CA 0.418 56.703 56.287 -0.004 0.000 1.037 12 K CB 0.210 32.710 32.500 -0.000 0.000 0.824 12 K HN 0.621 nan 8.250 nan 0.000 0.516 13 S N -1.280 114.414 115.700 -0.010 0.000 2.651 13 S HA 0.358 4.828 4.470 -0.000 0.000 0.279 13 S C 0.832 175.424 174.600 -0.014 0.000 1.148 13 S CA -0.891 57.302 58.200 -0.010 0.000 0.837 13 S CB 0.833 64.028 63.200 -0.010 0.000 1.138 13 S HN -0.039 nan 8.310 nan 0.000 0.478 14 I N 1.118 121.680 120.570 -0.013 0.000 2.179 14 I HA -0.145 4.025 4.170 -0.000 0.000 0.242 14 I C 2.960 179.066 176.117 -0.018 0.000 1.088 14 I CA 1.765 63.056 61.300 -0.015 0.000 1.357 14 I CB -0.824 37.169 38.000 -0.013 0.000 1.051 14 I HN 0.875 nan 8.210 nan 0.000 0.409 15 A N 0.651 123.462 122.820 -0.016 0.000 1.917 15 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 15 A C 1.911 179.481 177.584 -0.023 0.000 1.182 15 A CA 2.398 54.424 52.037 -0.018 0.000 0.633 15 A CB -0.695 18.297 19.000 -0.014 0.000 0.819 15 A HN 0.371 nan 8.150 nan 0.000 0.448 16 D N -0.145 120.241 120.400 -0.024 0.000 2.117 16 D HA 0.016 4.656 4.640 -0.000 0.000 0.198 16 D C 2.243 178.517 176.300 -0.043 0.000 0.982 16 D CA 1.457 55.438 54.000 -0.030 0.000 0.828 16 D CB -0.464 40.322 40.800 -0.023 0.000 0.967 16 D HN 0.427 nan 8.370 nan 0.000 0.464 17 A N 0.531 123.327 122.820 -0.039 0.000 1.883 17 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 17 A C 2.489 180.040 177.584 -0.054 0.000 1.186 17 A CA 1.403 53.410 52.037 -0.049 0.000 0.624 17 A CB -0.891 18.087 19.000 -0.036 0.000 0.822 17 A HN 0.145 nan 8.150 nan 0.000 0.444 18 V N -0.109 119.781 119.914 -0.039 0.000 2.332 18 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 18 V C 3.047 179.114 176.094 -0.046 0.000 1.055 18 V CA 1.980 64.258 62.300 -0.036 0.000 1.038 18 V CB -1.216 30.593 31.823 -0.024 0.000 0.651 18 V HN 0.634 nan 8.190 nan 0.000 0.450 19 A N -0.571 122.220 122.820 -0.048 0.000 1.933 19 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 19 A C 2.142 179.677 177.584 -0.081 0.000 1.175 19 A CA 1.793 53.798 52.037 -0.054 0.000 0.628 19 A CB -0.504 18.469 19.000 -0.045 0.000 0.814 19 A HN 0.407 nan 8.150 nan 0.000 0.444 20 L N -0.275 120.884 121.223 -0.107 0.000 2.005 20 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 20 L C 2.415 179.181 176.870 -0.172 0.000 1.072 20 L CA 1.600 56.334 54.840 -0.176 0.000 0.744 20 L CB -0.852 41.074 42.059 -0.222 0.000 0.895 20 L HN 0.410 nan 8.230 nan 0.000 0.433 21 L N -1.496 119.653 121.223 -0.124 0.000 2.131 21 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 21 L C 2.236 179.062 176.870 -0.072 0.000 1.092 21 L CA 1.452 56.237 54.840 -0.091 0.000 0.759 21 L CB -0.903 41.123 42.059 -0.055 0.000 0.903 21 L HN 0.283 nan 8.230 nan 0.000 0.435 22 T N -0.794 113.721 114.554 -0.066 0.000 2.770 22 T HA -0.184 4.166 4.350 -0.000 0.000 0.263 22 T C 1.929 176.593 174.700 -0.060 0.000 1.039 22 T CA 1.166 63.236 62.100 -0.051 0.000 1.142 22 T CB -0.037 68.806 68.868 -0.041 0.000 0.868 22 T HN 0.245 nan 8.240 nan 0.000 0.435 23 K N 0.781 121.133 120.400 -0.080 0.000 2.032 23 K HA -0.037 4.283 4.320 -0.000 0.000 0.209 23 K C 2.023 178.563 176.600 -0.100 0.000 1.048 23 K CA 1.296 57.532 56.287 -0.086 0.000 0.927 23 K CB -0.228 32.209 32.500 -0.104 0.000 0.712 23 K HN 0.296 nan 8.250 nan 0.000 0.441 24 L N -0.199 120.938 121.223 -0.143 0.000 2.446 24 L HA 0.137 4.477 4.340 -0.000 0.000 0.219 24 L C 1.267 178.095 176.870 -0.071 0.000 1.116 24 L CA 0.272 55.009 54.840 -0.171 0.000 0.844 24 L CB -0.163 41.690 42.059 -0.344 0.000 0.970 24 L HN 0.605 nan 8.230 nan 0.000 0.457 25 G N 0.390 109.159 108.800 -0.052 0.000 2.562 25 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.250 25 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.250 25 G C 0.576 175.475 174.900 -0.000 0.000 1.269 25 G CA 0.161 45.250 45.100 -0.019 0.000 0.919 25 G HN 0.115 nan 8.290 nan 0.000 0.574 26 E N 0.323 120.530 120.200 0.011 0.000 2.204 26 E HA -0.043 4.307 4.350 -0.000 0.000 0.194 26 E C 2.082 178.703 176.600 0.036 0.000 0.989 26 E CA 1.320 57.730 56.400 0.018 0.000 0.824 26 E CB -0.353 29.354 29.700 0.012 0.000 0.756 26 E HN 0.459 nan 8.360 nan 0.000 0.477 27 D N 0.002 120.440 120.400 0.062 0.000 2.351 27 D HA -0.057 4.583 4.640 -0.000 0.000 0.216 27 D C 0.124 176.518 176.300 0.157 0.000 0.968 27 D CA 0.535 54.602 54.000 0.112 0.000 0.899 27 D CB 0.055 40.957 40.800 0.170 0.000 0.907 27 D HN 0.063 nan 8.370 nan 0.000 0.514 28 A N 0.391 123.275 122.820 0.107 0.000 2.330 28 A HA 0.679 4.999 4.320 -0.000 0.000 0.327 28 A C -0.053 177.555 177.584 0.039 0.000 1.155 28 A CA -0.592 51.503 52.037 0.097 0.000 0.803 28 A CB 1.298 20.301 19.000 0.004 0.000 1.208 28 A HN -0.071 nan 8.150 nan 0.000 0.477 29 R N 2.133 122.653 120.500 0.033 0.000 2.686 29 R HA 0.531 4.871 4.340 -0.000 0.000 0.286 29 R C -2.949 173.355 176.300 0.007 0.000 0.969 29 R CA -1.959 54.148 56.100 0.011 0.000 0.898 29 R CB 1.955 32.254 30.300 -0.003 0.000 1.183 29 R HN 0.430 nan 8.270 nan 0.000 0.456 30 P HA 0.040 nan 4.420 nan 0.000 0.271 30 P C -1.098 176.210 177.300 0.014 0.000 1.216 30 P CA -0.395 62.710 63.100 0.007 0.000 0.776 30 P CB 0.590 32.296 31.700 0.010 0.000 0.881 31 L N 2.439 123.675 121.223 0.022 0.000 2.319 31 L HA 0.654 4.994 4.340 -0.000 0.000 0.281 31 L C 0.148 177.050 176.870 0.054 0.000 1.005 31 L CA -0.467 54.398 54.840 0.040 0.000 0.828 31 L CB 0.794 42.890 42.059 0.062 0.000 1.227 31 L HN 0.478 nan 8.230 nan 0.000 0.415 32 A N 3.800 126.656 122.820 0.060 0.000 3.469 32 A HA 0.562 4.882 4.320 -0.000 0.000 0.198 32 A C 1.420 179.057 177.584 0.089 0.000 2.008 32 A CA 0.486 52.560 52.037 0.061 0.000 1.746 32 A CB -1.161 17.867 19.000 0.046 0.000 1.237 32 A HN 0.791 nan 8.150 nan 0.000 0.358 33 G N -1.560 107.299 108.800 0.099 0.000 2.534 33 G HA2 0.328 4.288 3.960 -0.000 0.000 0.217 33 G HA3 0.328 4.288 3.960 -0.000 0.000 0.217 33 G C 1.269 176.337 174.900 0.279 0.000 1.128 33 G CA 1.016 46.200 45.100 0.142 0.000 0.784 33 G HN 2.082 nan 8.290 nan 0.000 0.542 34 G N -0.650 108.273 108.800 0.205 0.000 2.168 34 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.263 34 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.263 34 G C 0.709 175.680 174.900 0.118 0.000 0.977 34 G CA 0.881 46.071 45.100 0.150 0.000 0.659 34 G HN 0.608 nan 8.290 nan 0.000 0.533 35 H N -0.211 118.897 119.070 0.062 0.000 2.539 35 H HA 0.453 5.009 4.556 -0.000 0.000 0.269 35 H C 2.297 177.680 175.328 0.093 0.000 0.980 35 H CA 1.172 57.263 56.048 0.072 0.000 1.152 35 H CB 0.604 30.407 29.762 0.069 0.000 1.407 35 H HN 0.386 nan 8.280 nan 0.000 0.564 36 S N -0.726 115.069 115.700 0.159 0.000 2.599 36 S HA 0.034 4.504 4.470 -0.000 0.000 0.236 36 S C 1.744 176.389 174.600 0.075 0.000 1.077 36 S CA -0.114 58.167 58.200 0.136 0.000 0.906 36 S CB 0.259 63.562 63.200 0.172 0.000 0.804 36 S HN 0.191 nan 8.310 nan 0.000 0.497 37 L N 2.677 123.933 121.223 0.055 0.000 2.027 37 L HA 0.184 4.524 4.340 -0.000 0.000 0.206 37 L C 1.799 178.656 176.870 -0.022 0.000 1.074 37 L CA 1.673 56.520 54.840 0.011 0.000 0.745 37 L CB -0.634 41.429 42.059 0.005 0.000 0.898 37 L HN 0.267 nan 8.230 nan 0.000 0.433 38 I N -0.108 120.441 120.570 -0.034 0.000 2.226 38 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 38 I C -0.372 175.720 176.117 -0.042 0.000 1.100 38 I CA 1.051 62.319 61.300 -0.053 0.000 1.374 38 I CB -1.603 36.352 38.000 -0.074 0.000 1.057 38 I HN 0.254 nan 8.210 nan 0.000 0.413 39 P HA -0.175 nan 4.420 nan 0.000 0.216 39 P C 1.813 179.111 177.300 -0.004 0.000 1.150 39 P CA 1.531 64.623 63.100 -0.013 0.000 0.837 39 P CB -0.188 31.520 31.700 0.012 0.000 0.786 40 I N -5.932 114.633 120.570 -0.009 0.000 3.059 40 I HA 0.001 4.171 4.170 -0.000 0.000 0.270 40 I C 1.948 178.049 176.117 -0.028 0.000 1.238 40 I CA 1.085 62.371 61.300 -0.023 0.000 1.478 40 I CB -0.728 37.243 38.000 -0.049 0.000 1.097 40 I HN -0.153 nan 8.210 nan 0.000 0.455 41 M N 1.371 120.954 119.600 -0.027 0.000 2.156 41 M HA -0.075 4.405 4.480 -0.000 0.000 0.264 41 M C 2.191 178.492 176.300 0.003 0.000 1.067 41 M CA 1.802 57.092 55.300 -0.018 0.000 1.131 41 M CB -0.268 32.313 32.600 -0.032 0.000 1.368 41 M HN 0.112 nan 8.290 nan 0.000 0.416 42 K N -0.091 120.310 120.400 0.002 0.000 2.209 42 K HA -0.113 4.207 4.320 -0.000 0.000 0.204 42 K C 1.753 178.357 176.600 0.007 0.000 1.048 42 K CA 1.772 58.064 56.287 0.008 0.000 0.940 42 K CB -0.330 32.171 32.500 0.002 0.000 0.729 42 K HN 0.473 nan 8.250 nan 0.000 0.451 43 T N -2.302 112.252 114.554 0.001 0.000 3.107 43 T HA 0.148 4.498 4.350 -0.000 0.000 0.249 43 T C 0.467 175.165 174.700 -0.003 0.000 1.096 43 T CA -0.362 61.739 62.100 0.001 0.000 1.012 43 T CB -0.036 68.832 68.868 -0.001 0.000 0.977 43 T HN 0.151 nan 8.240 nan 0.000 0.527 44 R N -0.731 119.768 120.500 -0.003 0.000 3.758 44 R HA -0.137 4.203 4.340 -0.000 0.000 0.299 44 R C 0.449 176.739 176.300 -0.015 0.000 1.182 44 R CA 0.398 56.496 56.100 -0.004 0.000 0.809 44 R CB -2.066 28.235 30.300 0.003 0.000 1.249 44 R HN 0.306 nan 8.270 nan 0.000 0.497 45 L N -0.155 121.052 121.223 -0.026 0.000 2.156 45 L HA 0.077 4.417 4.340 -0.000 0.000 0.208 45 L C 1.146 177.982 176.870 -0.056 0.000 1.095 45 L CA 2.170 56.983 54.840 -0.045 0.000 0.770 45 L CB -0.015 42.008 42.059 -0.061 0.000 0.914 45 L HN 0.354 nan 8.230 nan 0.000 0.439 46 A N -1.534 121.256 122.820 -0.049 0.000 2.318 46 A HA 0.622 4.942 4.320 -0.000 0.000 0.317 46 A C -0.070 177.499 177.584 -0.026 0.000 1.159 46 A CA -0.051 51.957 52.037 -0.047 0.000 0.799 46 A CB 0.418 19.382 19.000 -0.060 0.000 1.194 46 A HN 0.227 nan 8.150 nan 0.000 0.479 47 T N 1.079 115.624 114.554 -0.014 0.000 3.504 47 T HA 0.496 4.845 4.350 -0.000 0.000 0.286 47 T C -2.418 172.290 174.700 0.014 0.000 1.530 47 T CA -1.233 60.872 62.100 0.008 0.000 1.652 47 T CB 0.078 68.953 68.868 0.013 0.000 0.895 47 T HN 0.496 nan 8.240 nan 0.000 0.674 48 P HA 0.290 nan 4.420 nan 0.000 0.271 48 P C 0.395 177.723 177.300 0.048 0.000 1.218 48 P CA -0.164 62.945 63.100 0.015 0.000 0.780 48 P CB 1.287 32.971 31.700 -0.025 0.000 0.901 49 E N 0.215 120.445 120.200 0.050 0.000 2.385 49 E HA 0.010 4.360 4.350 -0.000 0.000 0.194 49 E C 0.223 176.683 176.600 -0.234 0.000 1.013 49 E CA 0.884 57.254 56.400 -0.051 0.000 0.866 49 E CB 0.121 29.778 29.700 -0.072 0.000 0.832 49 E HN 0.574 nan 8.360 nan 0.000 0.500 50 H N -0.444 118.735 119.070 0.181 0.000 2.865 50 H HA 0.392 4.948 4.556 -0.000 0.000 0.362 50 H C -0.459 174.952 175.328 0.137 0.000 1.114 50 H CA -0.512 55.688 56.048 0.254 0.000 1.208 50 H CB 1.748 31.635 29.762 0.209 0.000 1.727 50 H HN -0.115 nan 8.280 nan 0.000 0.534 51 L N 2.806 124.200 121.223 0.286 0.000 2.313 51 L HA 0.351 4.691 4.340 -0.000 0.000 0.283 51 L C -0.142 176.836 176.870 0.180 0.000 1.013 51 L CA -1.071 53.835 54.840 0.110 0.000 0.816 51 L CB 2.034 44.053 42.059 -0.066 0.000 1.236 51 L HN 0.264 nan 8.230 nan 0.000 0.419 52 V N 2.131 122.087 119.914 0.070 0.000 2.277 52 V HA 0.136 4.256 4.120 -0.000 0.000 0.269 52 V C -0.079 175.999 176.094 -0.028 0.000 1.036 52 V CA -0.540 61.765 62.300 0.008 0.000 0.821 52 V CB 1.085 32.883 31.823 -0.041 0.000 1.052 52 V HN 0.605 nan 8.190 nan 0.000 0.462 53 D N 3.929 124.269 120.400 -0.099 0.000 2.343 53 D HA 0.186 4.826 4.640 -0.000 0.000 0.255 53 D C 0.862 177.142 176.300 -0.033 0.000 1.187 53 D CA -0.056 53.916 54.000 -0.047 0.000 0.875 53 D CB 1.575 42.330 40.800 -0.075 0.000 1.136 53 D HN 0.431 nan 8.370 nan 0.000 0.469 54 L N 4.316 125.542 121.223 0.004 0.000 2.591 54 L HA 0.072 4.412 4.340 -0.000 0.000 0.228 54 L C 2.337 179.216 176.870 0.014 0.000 1.133 54 L CA -0.105 54.737 54.840 0.003 0.000 0.880 54 L CB -0.270 41.792 42.059 0.006 0.000 1.033 54 L HN 0.400 nan 8.230 nan 0.000 0.450 55 R N -0.556 119.963 120.500 0.031 0.000 2.152 55 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 55 R C 0.590 176.908 176.300 0.031 0.000 1.117 55 R CA 1.412 57.537 56.100 0.042 0.000 0.981 55 R CB -0.357 29.986 30.300 0.071 0.000 0.870 55 R HN 0.209 nan 8.270 nan 0.000 0.451 56 D N 0.907 121.320 120.400 0.021 0.000 2.340 56 D HA 0.160 4.800 4.640 -0.000 0.000 0.220 56 D C 0.124 176.429 176.300 0.009 0.000 1.039 56 D CA 0.320 54.330 54.000 0.017 0.000 0.866 56 D CB 0.227 41.035 40.800 0.015 0.000 0.913 56 D HN 0.305 nan 8.370 nan 0.000 0.523 57 I N 0.885 121.459 120.570 0.006 0.000 2.256 57 I HA 0.163 4.333 4.170 -0.000 0.000 0.294 57 I C 1.774 177.893 176.117 0.003 0.000 1.127 57 I CA -0.466 60.835 61.300 0.001 0.000 1.247 57 I CB 1.273 39.271 38.000 -0.003 0.000 1.460 57 I HN -0.124 nan 8.210 nan 0.000 0.511 58 G N 3.461 112.263 108.800 0.003 0.000 2.432 58 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 58 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 58 G C 1.123 176.023 174.900 0.000 0.000 1.135 58 G CA 0.477 45.580 45.100 0.004 0.000 0.767 58 G HN 0.496 nan 8.290 nan 0.000 0.550 59 D N 0.081 120.479 120.400 -0.003 0.000 2.221 59 D HA -0.035 4.605 4.640 -0.000 0.000 0.204 59 D C 2.361 178.656 176.300 -0.007 0.000 0.982 59 D CA 0.433 54.429 54.000 -0.006 0.000 0.857 59 D CB -0.077 40.718 40.800 -0.008 0.000 0.934 59 D HN 0.317 nan 8.370 nan 0.000 0.475 60 L N -0.442 120.778 121.223 -0.006 0.000 2.554 60 L HA 0.086 4.426 4.340 -0.000 0.000 0.226 60 L C 0.093 176.960 176.870 -0.006 0.000 1.137 60 L CA -0.023 54.812 54.840 -0.008 0.000 0.863 60 L CB 0.447 42.501 42.059 -0.008 0.000 0.985 60 L HN -0.175 nan 8.230 nan 0.000 0.451 61 V N 0.060 119.974 119.914 -0.000 0.000 2.398 61 V HA 0.847 4.967 4.120 -0.000 0.000 0.286 61 V C 0.321 176.416 176.094 0.001 0.000 1.026 61 V CA -0.441 61.861 62.300 0.004 0.000 0.868 61 V CB 1.144 32.975 31.823 0.013 0.000 0.982 61 V HN 0.281 nan 8.190 nan 0.000 0.443 62 G N 4.298 113.099 108.800 0.002 0.000 2.358 62 G HA2 0.369 4.329 3.960 -0.000 0.000 0.303 62 G HA3 0.369 4.329 3.960 -0.000 0.000 0.303 62 G C -1.750 173.152 174.900 0.003 0.000 1.537 62 G CA -0.836 44.263 45.100 -0.001 0.000 0.928 62 G HN 0.572 nan 8.290 nan 0.000 0.656 63 I N 0.782 121.353 120.570 0.002 0.000 2.410 63 I HA 0.596 4.766 4.170 -0.000 0.000 0.286 63 I C 0.161 176.260 176.117 -0.029 0.000 1.009 63 I CA -0.663 60.651 61.300 0.025 0.000 1.111 63 I CB 2.074 40.120 38.000 0.076 0.000 1.262 63 I HN 0.492 nan 8.210 nan 0.000 0.443 64 R N 4.930 125.419 120.500 -0.018 0.000 2.621 64 R HA 0.389 4.729 4.340 -0.000 0.000 0.292 64 R C -0.880 175.393 176.300 -0.046 0.000 0.969 64 R CA -0.650 55.404 56.100 -0.076 0.000 0.887 64 R CB 2.143 32.414 30.300 -0.047 0.000 1.180 64 R HN 0.637 nan 8.270 nan 0.000 0.450 65 E N 2.949 123.067 120.200 -0.136 0.000 2.200 65 E HA 0.094 4.444 4.350 -0.000 0.000 0.283 65 E C -1.287 175.298 176.600 -0.025 0.000 1.015 65 E CA -0.221 56.155 56.400 -0.039 0.000 0.819 65 E CB 1.137 30.745 29.700 -0.153 0.000 1.081 65 E HN 0.535 nan 8.360 nan 0.000 0.397 66 E N 3.868 124.075 120.200 0.011 0.000 2.287 66 E HA 0.383 4.733 4.350 -0.000 0.000 0.274 66 E C 0.026 176.631 176.600 0.008 0.000 0.896 66 E CA 0.057 56.456 56.400 -0.001 0.000 0.788 66 E CB 1.028 30.725 29.700 -0.005 0.000 1.244 66 E HN 0.839 nan 8.360 nan 0.000 0.408 67 G N 2.944 111.747 108.800 0.005 0.000 2.574 67 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.286 67 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.286 67 G C 0.655 175.564 174.900 0.014 0.000 1.212 67 G CA 0.553 45.657 45.100 0.006 0.000 0.979 67 G HN 0.827 nan 8.290 nan 0.000 0.557 68 T N -1.229 113.330 114.554 0.009 0.000 3.206 68 T HA 0.469 4.819 4.350 -0.000 0.000 0.253 68 T C 0.035 174.740 174.700 0.009 0.000 1.042 68 T CA 0.898 63.004 62.100 0.010 0.000 0.931 68 T CB 0.081 68.948 68.868 -0.001 0.000 1.029 68 T HN 0.558 nan 8.240 nan 0.000 0.564 69 D N 0.728 121.138 120.400 0.018 0.000 2.374 69 D HA 0.518 5.158 4.640 -0.000 0.000 0.239 69 D C -0.735 175.600 176.300 0.057 0.000 0.991 69 D CA -0.582 53.430 54.000 0.019 0.000 0.960 69 D CB 2.599 43.403 40.800 0.007 0.000 1.284 69 D HN 0.009 nan 8.370 nan 0.000 0.512 70 V N 1.073 121.024 119.914 0.062 0.000 2.427 70 V HA 0.316 4.436 4.120 -0.000 0.000 0.286 70 V C 0.006 176.136 176.094 0.060 0.000 1.034 70 V CA -0.675 61.690 62.300 0.108 0.000 0.893 70 V CB 1.820 33.730 31.823 0.146 0.000 0.982 70 V HN 0.273 nan 8.190 nan 0.000 0.452 71 V N 6.486 126.431 119.914 0.052 0.000 2.378 71 V HA 0.504 4.624 4.120 -0.000 0.000 0.288 71 V C -0.247 175.861 176.094 0.023 0.000 1.016 71 V CA -0.353 61.963 62.300 0.026 0.000 0.840 71 V CB 1.523 33.352 31.823 0.011 0.000 0.994 71 V HN 0.662 nan 8.190 nan 0.000 0.431 72 I N 4.022 124.602 120.570 0.015 0.000 2.362 72 I HA 0.499 4.669 4.170 -0.000 0.000 0.289 72 I C 1.081 177.191 176.117 -0.011 0.000 0.994 72 I CA -0.411 60.893 61.300 0.008 0.000 1.158 72 I CB 1.663 39.667 38.000 0.008 0.000 1.315 72 I HN 0.701 nan 8.210 nan 0.000 0.451 73 G N 3.662 112.455 108.800 -0.011 0.000 2.432 73 G HA2 0.275 4.235 3.960 -0.000 0.000 0.239 73 G HA3 0.275 4.235 3.960 -0.000 0.000 0.239 73 G C 1.011 175.893 174.900 -0.030 0.000 1.291 73 G CA 0.066 45.154 45.100 -0.020 0.000 0.863 73 G HN 0.875 nan 8.290 nan 0.000 0.560 74 A N 2.933 125.726 122.820 -0.045 0.000 2.024 74 A HA -0.074 4.246 4.320 -0.000 0.000 0.220 74 A C 2.100 179.663 177.584 -0.035 0.000 1.164 74 A CA 1.209 53.209 52.037 -0.061 0.000 0.643 74 A CB -0.147 18.809 19.000 -0.073 0.000 0.806 74 A HN 0.544 nan 8.150 nan 0.000 0.451 75 M N 0.444 120.034 119.600 -0.017 0.000 2.494 75 M HA 0.057 4.537 4.480 -0.000 0.000 0.232 75 M C -0.007 176.297 176.300 0.007 0.000 1.137 75 M CA 0.414 55.714 55.300 -0.000 0.000 1.012 75 M CB -0.934 31.670 32.600 0.008 0.000 1.567 75 M HN 0.164 nan 8.290 nan 0.000 0.486 76 T N 2.601 117.155 114.554 0.000 0.000 2.853 76 T HA 0.132 4.482 4.350 -0.000 0.000 0.298 76 T C 0.971 175.677 174.700 0.010 0.000 0.978 76 T CA 0.070 62.176 62.100 0.009 0.000 1.152 76 T CB 0.444 69.313 68.868 0.003 0.000 0.914 76 T HN 0.461 nan 8.240 nan 0.000 0.539 77 T N 2.178 116.749 114.554 0.028 0.000 2.849 77 T HA 0.160 4.510 4.350 -0.000 0.000 0.284 77 T C 1.456 176.163 174.700 0.012 0.000 1.004 77 T CA -0.966 61.151 62.100 0.028 0.000 1.021 77 T CB 0.880 69.785 68.868 0.061 0.000 1.013 77 T HN 0.415 nan 8.240 nan 0.000 0.527 78 Q N 0.481 120.278 119.800 -0.006 0.000 2.096 78 Q HA -0.212 4.128 4.340 -0.000 0.000 0.204 78 Q C 2.033 178.005 176.000 -0.047 0.000 0.982 78 Q CA 2.337 58.118 55.803 -0.035 0.000 0.850 78 Q CB -0.868 27.841 28.738 -0.048 0.000 0.901 78 Q HN 1.022 nan 8.270 nan 0.000 0.422 79 H N 0.666 119.652 119.070 -0.140 0.000 2.319 79 H HA -0.099 4.457 4.556 -0.000 0.000 0.299 79 H C 1.891 177.157 175.328 -0.103 0.000 1.092 79 H CA 2.204 58.135 56.048 -0.195 0.000 1.302 79 H CB -0.034 29.521 29.762 -0.345 0.000 1.373 79 H HN 0.271 nan 8.280 nan 0.000 0.497 80 A N 0.607 123.443 122.820 0.027 0.000 1.933 80 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 80 A C 2.521 180.072 177.584 -0.056 0.000 1.175 80 A CA 1.437 53.474 52.037 -0.001 0.000 0.628 80 A CB -0.786 18.249 19.000 0.057 0.000 0.814 80 A HN 0.493 nan 8.150 nan 0.000 0.444 81 L N -0.689 120.500 121.223 -0.057 0.000 2.012 81 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 81 L C 2.470 179.282 176.870 -0.096 0.000 1.073 81 L CA 1.498 56.302 54.840 -0.061 0.000 0.748 81 L CB -0.598 41.425 42.059 -0.060 0.000 0.891 81 L HN 0.358 nan 8.230 nan 0.000 0.431 82 I N -0.074 120.408 120.570 -0.145 0.000 2.286 82 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 82 I C 2.385 178.397 176.117 -0.175 0.000 1.115 82 I CA 1.395 62.595 61.300 -0.166 0.000 1.392 82 I CB -0.621 37.253 38.000 -0.210 0.000 1.065 82 I HN 0.272 nan 8.210 nan 0.000 0.418 83 G N -0.607 108.061 108.800 -0.221 0.000 2.813 83 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.209 83 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.209 83 G C 0.798 175.653 174.900 -0.075 0.000 1.150 83 G CA -0.016 44.980 45.100 -0.174 0.000 0.785 83 G HN 0.283 nan 8.290 nan 0.000 0.535 84 S N 0.780 116.449 115.700 -0.051 0.000 2.430 84 S HA 0.152 4.622 4.470 -0.000 0.000 0.282 84 S C 1.061 175.668 174.600 0.011 0.000 1.186 84 S CA -0.575 57.630 58.200 0.009 0.000 1.060 84 S CB 0.448 63.672 63.200 0.039 0.000 0.966 84 S HN 0.222 nan 8.310 nan 0.000 0.501 85 D N 4.135 124.556 120.400 0.036 0.000 2.144 85 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 85 D C 1.336 177.666 176.300 0.050 0.000 0.984 85 D CA 1.094 55.112 54.000 0.031 0.000 0.834 85 D CB -0.212 40.616 40.800 0.047 0.000 0.955 85 D HN 0.717 nan 8.370 nan 0.000 0.465 86 F N 1.532 121.462 119.950 -0.032 0.000 2.102 86 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 86 F C 2.159 177.936 175.800 -0.038 0.000 1.105 86 F CA 1.058 59.041 58.000 -0.030 0.000 1.239 86 F CB -0.403 38.582 39.000 -0.025 0.000 0.991 86 F HN -0.138 nan 8.300 nan 0.000 0.474 87 L N -0.016 121.120 121.223 -0.146 0.000 2.083 87 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 87 L C 2.759 179.482 176.870 -0.245 0.000 1.083 87 L CA 1.143 55.834 54.840 -0.248 0.000 0.752 87 L CB -1.206 40.799 42.059 -0.090 0.000 0.899 87 L HN 0.283 nan 8.230 nan 0.000 0.433 88 A N -0.110 122.610 122.820 -0.167 0.000 1.972 88 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 88 A C 2.489 179.961 177.584 -0.186 0.000 1.169 88 A CA 1.645 53.589 52.037 -0.156 0.000 0.635 88 A CB -0.467 18.476 19.000 -0.095 0.000 0.810 88 A HN 0.418 nan 8.150 nan 0.000 0.446 89 A N -0.813 121.885 122.820 -0.204 0.000 1.898 89 A HA -0.010 4.310 4.320 -0.000 0.000 0.214 89 A C 2.107 179.552 177.584 -0.231 0.000 1.183 89 A CA 1.511 53.434 52.037 -0.190 0.000 0.622 89 A CB -0.146 18.762 19.000 -0.154 0.000 0.824 89 A HN 0.302 nan 8.150 nan 0.000 0.444 90 K N -1.312 118.870 120.400 -0.364 0.000 2.244 90 K HA 0.352 4.672 4.320 -0.000 0.000 0.200 90 K C 0.018 176.509 176.600 -0.180 0.000 1.052 90 K CA 0.528 56.631 56.287 -0.307 0.000 0.980 90 K CB 0.222 32.384 32.500 -0.563 0.000 0.838 90 K HN 0.395 nan 8.250 nan 0.000 0.481 91 L N 2.588 123.667 121.223 -0.240 0.000 2.625 91 L HA 0.194 4.534 4.340 -0.000 0.000 0.255 91 L C -1.923 174.799 176.870 -0.246 0.000 1.493 91 L CA -0.967 53.764 54.840 -0.182 0.000 0.796 91 L CB 1.879 43.838 42.059 -0.165 0.000 1.064 91 L HN -0.122 nan 8.230 nan 0.000 0.516 92 P HA -0.175 nan 4.420 nan 0.000 0.222 92 P C 1.574 178.632 177.300 -0.404 0.000 1.147 92 P CA 1.111 63.913 63.100 -0.497 0.000 0.790 92 P CB 0.675 31.877 31.700 -0.831 0.000 0.780 93 I N -0.644 119.712 120.570 -0.357 0.000 2.454 93 I HA -0.194 3.976 4.170 -0.000 0.000 0.254 93 I C 2.176 178.274 176.117 -0.032 0.000 1.156 93 I CA 0.919 62.206 61.300 -0.022 0.000 1.433 93 I CB -0.159 37.914 38.000 0.122 0.000 1.082 93 I HN -0.195 nan 8.210 nan 0.000 0.432 94 I N 0.342 120.859 120.570 -0.088 0.000 2.202 94 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 94 I C 2.701 178.761 176.117 -0.094 0.000 1.091 94 I CA 1.246 62.492 61.300 -0.091 0.000 1.368 94 I CB -0.547 37.400 38.000 -0.087 0.000 1.058 94 I HN 0.219 nan 8.210 nan 0.000 0.410 95 R N 1.263 121.708 120.500 -0.091 0.000 2.083 95 R HA -0.268 4.072 4.340 -0.000 0.000 0.237 95 R C 2.271 178.539 176.300 -0.054 0.000 1.137 95 R CA 2.222 58.275 56.100 -0.079 0.000 0.951 95 R CB -0.303 29.951 30.300 -0.077 0.000 0.851 95 R HN 0.374 nan 8.270 nan 0.000 0.434 96 E N -0.736 119.457 120.200 -0.013 0.000 2.085 96 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 96 E C 1.484 178.081 176.600 -0.004 0.000 0.994 96 E CA 2.053 58.477 56.400 0.040 0.000 0.801 96 E CB 0.003 29.790 29.700 0.145 0.000 0.743 96 E HN 0.387 nan 8.360 nan 0.000 0.453 97 T N -0.140 114.354 114.554 -0.099 0.000 2.777 97 T HA -0.087 4.263 4.350 -0.000 0.000 0.266 97 T C 2.071 176.628 174.700 -0.239 0.000 1.040 97 T CA 1.221 63.117 62.100 -0.340 0.000 1.141 97 T CB -0.208 68.326 68.868 -0.557 0.000 0.868 97 T HN 0.087 nan 8.240 nan 0.000 0.444 98 S N 1.504 117.109 115.700 -0.159 0.000 2.382 98 S HA 0.049 4.519 4.470 -0.000 0.000 0.228 98 S C 1.898 176.444 174.600 -0.090 0.000 1.027 98 S CA 0.805 58.933 58.200 -0.120 0.000 0.991 98 S CB -0.446 62.692 63.200 -0.103 0.000 0.823 98 S HN 0.359 nan 8.310 nan 0.000 0.469 99 L N 0.764 121.944 121.223 -0.071 0.000 2.549 99 L HA 0.079 4.419 4.340 -0.000 0.000 0.229 99 L C 1.264 178.117 176.870 -0.028 0.000 1.158 99 L CA 0.591 55.402 54.840 -0.048 0.000 0.842 99 L CB -0.258 41.781 42.059 -0.033 0.000 0.952 99 L HN 0.281 nan 8.230 nan 0.000 0.452 100 L N -0.648 120.559 121.223 -0.027 0.000 2.667 100 L HA 0.219 4.559 4.340 -0.000 0.000 0.232 100 L C 0.389 177.250 176.870 -0.015 0.000 1.138 100 L CA -0.112 54.732 54.840 0.007 0.000 0.921 100 L CB 0.404 42.513 42.059 0.084 0.000 1.180 100 L HN 0.099 nan 8.230 nan 0.000 0.487 101 I N 0.442 120.984 120.570 -0.047 0.000 2.315 101 I HA 0.419 4.589 4.170 -0.000 0.000 0.291 101 I C 1.105 177.189 176.117 -0.055 0.000 1.006 101 I CA -0.199 61.071 61.300 -0.052 0.000 1.265 101 I CB 1.189 39.156 38.000 -0.056 0.000 1.387 101 I HN 0.225 nan 8.210 nan 0.000 0.475 102 A N 5.801 128.574 122.820 -0.079 0.000 5.585 102 A HA -0.292 4.028 4.320 -0.000 0.000 0.295 102 A C -0.208 177.352 177.584 -0.040 0.000 1.985 102 A CA 1.540 53.536 52.037 -0.068 0.000 0.716 102 A CB -1.192 17.789 19.000 -0.033 0.000 1.237 102 A HN 0.965 nan 8.150 nan 0.000 0.371 103 D N -2.859 117.529 120.400 -0.020 0.000 2.626 103 D HA 0.630 5.270 4.640 -0.000 0.000 0.278 103 D C -2.310 173.989 176.300 -0.002 0.000 1.211 103 D CA -0.652 53.345 54.000 -0.005 0.000 0.903 103 D CB 0.333 41.140 40.800 0.011 0.000 1.408 103 D HN 0.135 nan 8.370 nan 0.000 0.454 104 P HA -0.147 nan 4.420 nan 0.000 0.215 104 P C 1.139 178.480 177.300 0.068 0.000 1.153 104 P CA 1.739 64.843 63.100 0.007 0.000 0.853 104 P CB 0.172 31.905 31.700 0.054 0.000 0.788 105 Q N -1.071 118.800 119.800 0.118 0.000 2.084 105 Q HA -0.134 4.206 4.340 -0.000 0.000 0.202 105 Q C 1.998 178.028 176.000 0.049 0.000 0.978 105 Q CA 1.361 57.255 55.803 0.151 0.000 0.844 105 Q CB -0.960 27.851 28.738 0.122 0.000 0.898 105 Q HN 0.179 nan 8.270 nan 0.000 0.426 106 I N 0.250 120.824 120.570 0.007 0.000 2.315 106 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 106 I C 1.908 177.935 176.117 -0.151 0.000 1.117 106 I CA 1.384 62.617 61.300 -0.112 0.000 1.404 106 I CB -0.370 37.651 38.000 0.034 0.000 1.071 106 I HN 0.095 nan 8.210 nan 0.000 0.419 107 R N -1.305 119.148 120.500 -0.077 0.000 2.189 107 R HA -0.142 4.198 4.340 -0.000 0.000 0.223 107 R C 2.119 178.375 176.300 -0.074 0.000 1.092 107 R CA 0.904 56.954 56.100 -0.083 0.000 0.989 107 R CB -0.330 29.913 30.300 -0.095 0.000 0.876 107 R HN 0.302 nan 8.270 nan 0.000 0.457 108 Y N -0.216 120.036 120.300 -0.080 0.000 2.293 108 Y HA -0.120 4.430 4.550 -0.000 0.000 0.291 108 Y C 2.227 178.053 175.900 -0.124 0.000 1.137 108 Y CA 1.178 59.205 58.100 -0.120 0.000 1.202 108 Y CB 0.181 38.539 38.460 -0.170 0.000 0.990 108 Y HN -0.028 nan 8.280 nan 0.000 0.537 109 M N -1.553 118.008 119.600 -0.065 0.000 2.718 109 M HA 0.241 4.721 4.480 -0.000 0.000 0.259 109 M C 1.354 177.593 176.300 -0.102 0.000 1.240 109 M CA 0.511 55.729 55.300 -0.138 0.000 1.210 109 M CB -1.205 31.165 32.600 -0.383 0.000 1.281 109 M HN 0.025 nan 8.290 nan 0.000 0.515 110 G N 1.984 110.692 108.800 -0.154 0.000 2.432 110 G HA2 0.284 4.244 3.960 -0.000 0.000 0.239 110 G HA3 0.284 4.244 3.960 -0.000 0.000 0.239 110 G C 0.055 174.951 174.900 -0.007 0.000 1.291 110 G CA -0.003 45.074 45.100 -0.039 0.000 0.863 110 G HN 0.427 nan 8.290 nan 0.000 0.560 111 T N 0.232 114.794 114.554 0.014 0.000 2.940 111 T HA 0.404 4.754 4.350 -0.000 0.000 0.288 111 T C 1.496 176.192 174.700 -0.007 0.000 1.033 111 T CA -0.854 61.249 62.100 0.005 0.000 1.033 111 T CB 1.716 70.590 68.868 0.009 0.000 1.079 111 T HN 0.352 nan 8.240 nan 0.000 0.496 112 I N 1.255 121.811 120.570 -0.023 0.000 2.286 112 I HA 0.040 4.210 4.170 -0.000 0.000 0.248 112 I C 2.291 178.364 176.117 -0.073 0.000 1.115 112 I CA 1.801 63.076 61.300 -0.042 0.000 1.392 112 I CB -0.634 37.340 38.000 -0.044 0.000 1.065 112 I HN 0.932 nan 8.210 nan 0.000 0.418 113 G N -0.237 108.514 108.800 -0.082 0.000 2.403 113 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.216 113 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.216 113 G C 1.587 176.437 174.900 -0.083 0.000 1.154 113 G CA 0.588 45.609 45.100 -0.131 0.000 0.784 113 G HN 0.523 nan 8.290 nan 0.000 0.538 114 G N 0.602 109.389 108.800 -0.022 0.000 2.408 114 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 114 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 114 G C 1.685 176.613 174.900 0.047 0.000 1.150 114 G CA 0.978 46.092 45.100 0.024 0.000 0.776 114 G HN 0.434 nan 8.290 nan 0.000 0.542 115 N N 1.153 119.872 118.700 0.031 0.000 2.166 115 N HA -0.071 4.669 4.740 -0.000 0.000 0.186 115 N C 2.457 178.004 175.510 0.061 0.000 1.019 115 N CA 1.284 54.364 53.050 0.051 0.000 0.856 115 N CB -0.115 38.389 38.487 0.028 0.000 0.993 115 N HN 0.259 nan 8.380 nan 0.000 0.426 116 A N 0.374 123.193 122.820 -0.002 0.000 1.930 116 A HA 0.198 4.518 4.320 -0.000 0.000 0.215 116 A C 2.202 179.850 177.584 0.106 0.000 1.176 116 A CA 1.412 53.453 52.037 0.008 0.000 0.632 116 A CB -0.482 18.305 19.000 -0.355 0.000 0.819 116 A HN 0.378 nan 8.150 nan 0.000 0.445 117 A N -0.184 122.654 122.820 0.030 0.000 2.072 117 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 117 A C 1.879 179.596 177.584 0.221 0.000 1.156 117 A CA 1.065 53.190 52.037 0.147 0.000 0.701 117 A CB -0.703 18.335 19.000 0.064 0.000 0.816 117 A HN 0.688 nan 8.150 nan 0.000 0.458 118 N N -0.208 118.604 118.700 0.186 0.000 2.069 118 N HA -0.096 4.644 4.740 -0.000 0.000 0.191 118 N C 1.313 176.954 175.510 0.218 0.000 1.031 118 N CA 1.777 54.946 53.050 0.199 0.000 0.852 118 N CB -0.163 38.427 38.487 0.173 0.000 1.018 118 N HN 0.576 nan 8.380 nan 0.000 0.423 119 G N 0.556 109.442 108.800 0.143 0.000 2.176 119 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.232 119 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.232 119 G C -0.347 174.237 174.900 -0.527 0.000 0.986 119 G CA 0.227 45.319 45.100 -0.014 0.000 0.643 119 G HN 0.580 nan 8.290 nan 0.000 0.522 120 D N 1.050 121.136 120.400 -0.523 0.000 2.348 120 D HA 0.386 5.026 4.640 -0.000 0.000 0.253 120 D C -0.407 175.697 176.300 -0.328 0.000 1.161 120 D CA -1.768 51.858 54.000 -0.623 0.000 0.876 120 D CB 1.544 42.182 40.800 -0.269 0.000 1.160 120 D HN 0.134 nan 8.370 nan 0.000 0.459 121 P HA 0.022 nan 4.420 nan 0.000 0.230 121 P C 1.147 178.374 177.300 -0.122 0.000 1.158 121 P CA 0.419 63.416 63.100 -0.172 0.000 0.769 121 P CB 0.206 31.831 31.700 -0.124 0.000 0.807 122 G N -0.477 108.213 108.800 -0.184 0.000 2.534 122 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.217 122 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.217 122 G C 0.634 175.608 174.900 0.123 0.000 1.128 122 G CA -0.120 44.916 45.100 -0.107 0.000 0.784 122 G HN 0.328 nan 8.290 nan 0.000 0.542 123 N N 0.675 119.401 118.700 0.044 0.000 2.492 123 N HA 0.125 4.865 4.740 -0.000 0.000 0.260 123 N C 0.405 175.971 175.510 0.093 0.000 1.215 123 N CA -0.121 53.002 53.050 0.122 0.000 0.923 123 N CB 1.027 39.553 38.487 0.065 0.000 1.092 123 N HN -0.021 nan 8.380 nan 0.000 0.448 124 D N 1.577 122.033 120.400 0.093 0.000 2.240 124 D HA -0.040 4.600 4.640 -0.000 0.000 0.206 124 D C 1.630 177.924 176.300 -0.011 0.000 0.963 124 D CA 0.913 54.950 54.000 0.061 0.000 0.863 124 D CB 0.154 40.926 40.800 -0.047 0.000 0.973 124 D HN 0.545 nan 8.370 nan 0.000 0.501 125 M N 0.644 120.228 119.600 -0.026 0.000 2.108 125 M HA -0.083 4.397 4.480 -0.000 0.000 0.261 125 M C -0.706 175.615 176.300 0.035 0.000 1.066 125 M CA 1.428 56.718 55.300 -0.016 0.000 1.107 125 M CB -2.051 30.545 32.600 -0.007 0.000 1.356 125 M HN -0.081 nan 8.290 nan 0.000 0.406 126 P HA -0.150 nan 4.420 nan 0.000 0.214 126 P C 1.309 178.585 177.300 -0.040 0.000 1.169 126 P CA 2.302 65.371 63.100 -0.051 0.000 0.908 126 P CB -0.191 31.242 31.700 -0.445 0.000 0.791 127 A N -1.328 121.477 122.820 -0.025 0.000 2.014 127 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 127 A C 2.091 179.744 177.584 0.115 0.000 1.163 127 A CA 1.084 53.149 52.037 0.046 0.000 0.652 127 A CB -1.547 17.501 19.000 0.079 0.000 0.808 127 A HN 0.147 nan 8.150 nan 0.000 0.449 128 L N -0.833 120.469 121.223 0.132 0.000 2.046 128 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 128 L C 2.241 179.152 176.870 0.067 0.000 1.077 128 L CA 1.970 56.884 54.840 0.123 0.000 0.747 128 L CB -0.486 41.601 42.059 0.046 0.000 0.896 128 L HN 0.285 nan 8.230 nan 0.000 0.432 129 M N -0.984 118.654 119.600 0.063 0.000 2.159 129 M HA -0.188 4.292 4.480 -0.000 0.000 0.263 129 M C 2.232 178.505 176.300 -0.046 0.000 1.063 129 M CA 1.519 56.845 55.300 0.044 0.000 1.110 129 M CB -1.224 31.479 32.600 0.171 0.000 1.374 129 M HN 0.444 nan 8.290 nan 0.000 0.411 130 Q N -0.980 118.802 119.800 -0.030 0.000 2.079 130 Q HA -0.187 4.153 4.340 -0.000 0.000 0.200 130 Q C 2.475 178.374 176.000 -0.169 0.000 0.974 130 Q CA 1.718 57.444 55.803 -0.128 0.000 0.840 130 Q CB -0.465 28.268 28.738 -0.009 0.000 0.898 130 Q HN 0.659 nan 8.270 nan 0.000 0.430 131 C N 0.775 120.095 119.300 0.033 0.000 2.413 131 C HA -0.119 4.341 4.460 -0.000 0.000 0.276 131 C C 2.356 177.352 174.990 0.009 0.000 1.236 131 C CA 0.705 59.791 59.018 0.114 0.000 1.735 131 C CB -0.932 26.900 27.740 0.153 0.000 2.031 131 C HN 0.471 nan 8.230 nan 0.000 0.474 132 L N 0.949 122.154 121.223 -0.031 0.000 2.552 132 L HA 0.188 4.528 4.340 -0.000 0.000 0.227 132 L C 1.897 178.691 176.870 -0.127 0.000 1.146 132 L CA 0.967 55.770 54.840 -0.062 0.000 0.858 132 L CB -0.773 41.257 42.059 -0.048 0.000 0.969 132 L HN 0.661 nan 8.230 nan 0.000 0.451 133 G N 0.618 109.288 108.800 -0.215 0.000 2.246 133 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.273 133 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.273 133 G C 0.388 175.158 174.900 -0.217 0.000 1.055 133 G CA 0.137 45.066 45.100 -0.285 0.000 0.851 133 G HN 0.518 nan 8.290 nan 0.000 0.500 134 A N -0.645 122.063 122.820 -0.188 0.000 2.406 134 A HA 0.856 5.176 4.320 -0.000 0.000 0.243 134 A C 0.830 178.273 177.584 -0.235 0.000 1.082 134 A CA 0.887 52.836 52.037 -0.146 0.000 0.786 134 A CB 0.769 19.737 19.000 -0.054 0.000 1.029 134 A HN 2.181 nan 8.150 nan 0.000 0.495 135 A N 0.558 123.288 122.820 -0.149 0.000 2.350 135 A HA 0.673 4.993 4.320 -0.000 0.000 0.324 135 A C -1.365 176.222 177.584 0.005 0.000 1.118 135 A CA -0.459 51.480 52.037 -0.163 0.000 0.783 135 A CB 0.610 19.553 19.000 -0.095 0.000 1.236 135 A HN 0.655 nan 8.150 nan 0.000 0.457 136 Y N 1.022 121.236 120.300 -0.144 0.000 2.335 136 Y HA 0.337 4.887 4.550 -0.000 0.000 0.339 136 Y C 0.451 176.284 175.900 -0.112 0.000 0.987 136 Y CA -1.202 56.788 58.100 -0.182 0.000 1.140 136 Y CB 0.975 39.208 38.460 -0.377 0.000 1.173 136 Y HN 0.652 nan 8.280 nan 0.000 0.486 137 E N 4.680 124.920 120.200 0.067 0.000 2.152 137 E HA 0.385 4.735 4.350 -0.000 0.000 0.285 137 E C -0.932 175.678 176.600 0.016 0.000 1.043 137 E CA -0.306 56.111 56.400 0.028 0.000 0.839 137 E CB 0.968 30.674 29.700 0.010 0.000 1.069 137 E HN 0.504 nan 8.360 nan 0.000 0.399 138 L N 2.405 123.648 121.223 0.032 0.000 2.325 138 L HA 0.480 4.820 4.340 -0.000 0.000 0.278 138 L C 0.084 176.966 176.870 0.019 0.000 1.023 138 L CA -0.659 54.201 54.840 0.033 0.000 0.811 138 L CB 1.876 43.977 42.059 0.070 0.000 1.249 138 L HN 0.389 nan 8.230 nan 0.000 0.431 139 T N 1.176 115.737 114.554 0.012 0.000 2.848 139 T HA 0.708 5.058 4.350 -0.000 0.000 0.285 139 T C 0.039 174.742 174.700 0.005 0.000 0.995 139 T CA -0.541 61.562 62.100 0.005 0.000 0.970 139 T CB 1.958 70.825 68.868 -0.002 0.000 0.976 139 T HN 0.836 nan 8.240 nan 0.000 0.441 140 G N 2.093 110.895 108.800 0.003 0.000 3.086 140 G HA2 0.634 4.594 3.960 -0.000 0.000 0.282 140 G HA3 0.634 4.594 3.960 -0.000 0.000 0.282 140 G C -2.091 172.806 174.900 -0.005 0.000 1.343 140 G CA -1.230 43.870 45.100 0.000 0.000 0.895 140 G HN 0.374 nan 8.290 nan 0.000 0.557 141 P HA 0.025 nan 4.420 nan 0.000 0.226 141 P C 0.680 177.976 177.300 -0.007 0.000 1.153 141 P CA 1.005 64.098 63.100 -0.010 0.000 0.777 141 P CB 0.510 32.202 31.700 -0.013 0.000 0.794 142 E N -0.378 119.820 120.200 -0.004 0.000 2.474 142 E HA 0.313 4.663 4.350 -0.000 0.000 0.195 142 E C 0.948 177.548 176.600 -0.001 0.000 1.039 142 E CA 0.103 56.502 56.400 -0.002 0.000 0.881 142 E CB 0.192 29.892 29.700 -0.000 0.000 0.970 142 E HN 0.209 nan 8.360 nan 0.000 0.486 143 G N 1.130 109.929 108.800 -0.001 0.000 2.396 143 G HA2 0.012 3.972 3.960 -0.000 0.000 0.254 143 G HA3 0.012 3.972 3.960 -0.000 0.000 0.254 143 G C -0.885 174.016 174.900 0.002 0.000 1.248 143 G CA -0.621 44.478 45.100 -0.001 0.000 1.033 143 G HN 0.272 nan 8.290 nan 0.000 0.502 144 A N -0.098 122.724 122.820 0.002 0.000 2.304 144 A HA 0.969 5.289 4.320 -0.000 0.000 0.301 144 A C 0.596 178.184 177.584 0.007 0.000 1.132 144 A CA 0.869 52.909 52.037 0.005 0.000 0.819 144 A CB 0.741 19.742 19.000 0.002 0.000 1.094 144 A HN 1.829 nan 8.150 nan 0.000 0.492 145 R N 0.263 120.771 120.500 0.013 0.000 2.766 145 R HA 0.799 5.139 4.340 -0.000 0.000 0.270 145 R C -1.924 174.388 176.300 0.020 0.000 1.035 145 R CA -0.826 55.283 56.100 0.014 0.000 0.911 145 R CB 1.021 31.331 30.300 0.017 0.000 1.243 145 R HN 0.437 nan 8.270 nan 0.000 0.460 146 I N 1.077 121.656 120.570 0.015 0.000 2.545 146 I HA 0.453 4.623 4.170 -0.000 0.000 0.292 146 I C -1.009 175.113 176.117 0.009 0.000 1.040 146 I CA -1.182 60.125 61.300 0.012 0.000 1.068 146 I CB 2.530 40.525 38.000 -0.008 0.000 1.251 146 I HN 0.297 nan 8.210 nan 0.000 0.424 147 V N 5.089 125.014 119.914 0.017 0.000 2.483 147 V HA 0.555 4.675 4.120 -0.000 0.000 0.297 147 V C 0.354 176.373 176.094 -0.125 0.000 1.027 147 V CA -0.897 61.404 62.300 0.001 0.000 0.855 147 V CB 1.641 33.542 31.823 0.130 0.000 0.995 147 V HN 0.855 nan 8.190 nan 0.000 0.424 148 A N 3.588 126.315 122.820 -0.155 0.000 2.561 148 A HA 0.476 4.796 4.320 -0.000 0.000 0.234 148 A C 1.673 179.019 177.584 -0.398 0.000 1.055 148 A CA 0.629 52.510 52.037 -0.260 0.000 0.756 148 A CB 0.265 19.141 19.000 -0.207 0.000 0.986 148 A HN 1.547 nan 8.150 nan 0.000 0.505 149 A N 2.485 124.918 122.820 -0.646 0.000 1.940 149 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 149 A C 2.095 179.571 177.584 -0.179 0.000 1.176 149 A CA 1.797 53.424 52.037 -0.683 0.000 0.631 149 A CB -0.422 18.206 19.000 -0.620 0.000 0.814 149 A HN 0.894 nan 8.150 nan 0.000 0.446 150 R N -0.445 119.925 120.500 -0.217 0.000 2.249 150 R HA -0.088 4.252 4.340 -0.000 0.000 0.230 150 R C 0.310 176.603 176.300 -0.011 0.000 1.121 150 R CA 1.282 57.311 56.100 -0.119 0.000 0.997 150 R CB -0.088 30.034 30.300 -0.298 0.000 0.867 150 R HN 0.491 nan 8.270 nan 0.000 0.465 151 D N -1.726 118.649 120.400 -0.042 0.000 2.469 151 D HA -0.032 4.608 4.640 -0.000 0.000 0.213 151 D C 0.617 176.896 176.300 -0.034 0.000 1.135 151 D CA 0.099 54.084 54.000 -0.025 0.000 0.834 151 D CB 0.269 41.041 40.800 -0.047 0.000 1.009 151 D HN 0.174 nan 8.370 nan 0.000 0.507 152 Y N 0.384 120.557 120.300 -0.213 0.000 2.475 152 Y HA -0.019 4.531 4.550 -0.000 0.000 0.289 152 Y C -0.230 175.371 175.900 -0.498 0.000 1.121 152 Y CA 0.733 58.599 58.100 -0.390 0.000 1.257 152 Y CB 0.168 38.303 38.460 -0.543 0.000 1.026 152 Y HN -0.197 nan 8.280 nan 0.000 0.555 153 Y N 0.475 120.758 120.300 -0.027 0.000 2.334 153 Y HA 0.318 4.868 4.550 -0.000 0.000 0.336 153 Y C 0.751 176.531 175.900 -0.202 0.000 0.960 153 Y CA -0.727 57.313 58.100 -0.099 0.000 1.164 153 Y CB 1.665 40.137 38.460 0.019 0.000 1.155 153 Y HN -0.077 nan 8.280 nan 0.000 0.478 154 Q N 1.749 121.379 119.800 -0.283 0.000 2.402 154 Q HA 0.396 4.736 4.340 -0.000 0.000 0.231 154 Q C 0.753 176.624 176.000 -0.216 0.000 0.888 154 Q CA 0.492 56.036 55.803 -0.432 0.000 0.938 154 Q CB 1.429 29.498 28.738 -1.114 0.000 1.086 154 Q HN 0.892 nan 8.270 nan 0.000 0.543 155 G N -0.884 107.879 108.800 -0.061 0.000 2.488 155 G HA2 0.580 4.540 3.960 -0.000 0.000 0.301 155 G HA3 0.580 4.540 3.960 -0.000 0.000 0.301 155 G C -1.597 173.393 174.900 0.150 0.000 1.339 155 G CA -0.460 44.729 45.100 0.148 0.000 0.803 155 G HN 0.081 nan 8.290 nan 0.000 0.482 156 A N -0.685 122.208 122.820 0.123 0.000 2.522 156 A HA 0.505 4.825 4.320 -0.000 0.000 0.256 156 A C 0.193 177.873 177.584 0.160 0.000 1.086 156 A CA 0.434 52.487 52.037 0.027 0.000 0.763 156 A CB -0.939 18.100 19.000 0.065 0.000 1.024 156 A HN 1.681 nan 8.150 nan 0.000 0.502 157 Y N -0.893 119.493 120.300 0.143 0.000 3.589 157 Y HA -0.238 4.312 4.550 -0.000 0.000 0.218 157 Y C -0.059 175.968 175.900 0.211 0.000 1.234 157 Y CA 1.733 59.916 58.100 0.139 0.000 1.576 157 Y CB -2.306 36.203 38.460 0.082 0.000 1.487 157 Y HN 0.683 nan 8.280 nan 0.000 0.616 158 F N 1.352 121.348 119.950 0.077 0.000 2.902 158 F HA 0.512 5.039 4.527 -0.000 0.000 0.368 158 F C 0.050 175.818 175.800 -0.053 0.000 1.202 158 F CA -0.136 57.878 58.000 0.023 0.000 1.109 158 F CB 0.841 39.858 39.000 0.029 0.000 1.418 158 F HN 0.061 nan 8.300 nan 0.000 0.527 159 T N 0.906 115.421 114.554 -0.066 0.000 2.883 159 T HA 0.619 4.969 4.350 -0.000 0.000 0.284 159 T C 0.678 175.053 174.700 -0.542 0.000 1.041 159 T CA -0.223 61.580 62.100 -0.496 0.000 1.007 159 T CB 1.793 70.264 68.868 -0.661 0.000 1.220 159 T HN 0.465 nan 8.240 nan 0.000 0.552 160 A N 0.111 122.416 122.820 -0.860 0.000 2.238 160 A HA 0.353 4.673 4.320 -0.000 0.000 0.208 160 A C 0.917 178.323 177.584 -0.296 0.000 1.177 160 A CA -0.302 51.444 52.037 -0.486 0.000 0.804 160 A CB -0.975 17.793 19.000 -0.386 0.000 0.823 160 A HN 0.817 nan 8.150 nan 0.000 0.482 161 I N 0.394 120.765 120.570 -0.333 0.000 2.754 161 I HA 0.084 4.254 4.170 -0.000 0.000 0.285 161 I C 0.167 176.270 176.117 -0.024 0.000 1.166 161 I CA 0.137 61.397 61.300 -0.067 0.000 1.417 161 I CB 0.659 38.667 38.000 0.013 0.000 1.382 161 I HN 0.351 nan 8.210 nan 0.000 0.588 162 E N 6.746 126.951 120.200 0.009 0.000 2.249 162 E HA 0.420 4.770 4.350 -0.000 0.000 0.263 162 E C -2.407 174.201 176.600 0.013 0.000 0.950 162 E CA -1.950 54.457 56.400 0.011 0.000 0.827 162 E CB 1.019 30.725 29.700 0.010 0.000 1.220 162 E HN 0.393 nan 8.360 nan 0.000 0.411 163 P HA -0.028 nan 4.420 nan 0.000 0.262 163 P C 0.420 177.719 177.300 -0.001 0.000 1.182 163 P CA 1.176 64.278 63.100 0.004 0.000 0.761 163 P CB 0.302 32.003 31.700 0.000 0.000 0.795 164 G N 1.806 110.603 108.800 -0.005 0.000 2.217 164 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.246 164 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.246 164 G C 0.129 175.025 174.900 -0.006 0.000 0.990 164 G CA -0.272 44.821 45.100 -0.013 0.000 0.627 164 G HN 0.552 nan 8.290 nan 0.000 0.522 165 E N -0.336 119.868 120.200 0.006 0.000 2.319 165 E HA 0.623 4.973 4.350 -0.000 0.000 0.268 165 E C -0.720 175.890 176.600 0.017 0.000 1.050 165 E CA -0.691 55.717 56.400 0.015 0.000 0.878 165 E CB 1.545 31.264 29.700 0.031 0.000 1.066 165 E HN 0.106 nan 8.360 nan 0.000 0.406 166 L N 2.510 123.741 121.223 0.013 0.000 2.362 166 L HA 0.348 4.688 4.340 -0.000 0.000 0.271 166 L C -0.983 175.890 176.870 0.005 0.000 1.002 166 L CA -0.529 54.315 54.840 0.007 0.000 0.818 166 L CB 1.745 43.800 42.059 -0.006 0.000 1.298 166 L HN 0.478 nan 8.230 nan 0.000 0.420 167 L N 3.287 124.504 121.223 -0.011 0.000 2.369 167 L HA 0.229 4.569 4.340 -0.000 0.000 0.279 167 L C 0.831 177.660 176.870 -0.068 0.000 1.108 167 L CA 0.273 55.075 54.840 -0.062 0.000 0.852 167 L CB 0.870 42.836 42.059 -0.154 0.000 1.169 167 L HN 0.976 nan 8.230 nan 0.000 0.452 168 T N 1.145 115.667 114.554 -0.053 0.000 3.034 168 T HA 0.489 4.839 4.350 -0.000 0.000 0.248 168 T C 0.451 175.123 174.700 -0.047 0.000 1.040 168 T CA 0.330 62.406 62.100 -0.040 0.000 1.107 168 T CB 0.417 69.272 68.868 -0.022 0.000 0.932 168 T HN 0.612 nan 8.240 nan 0.000 0.474 169 A N 0.363 123.150 122.820 -0.054 0.000 2.612 169 A HA 0.723 5.043 4.320 -0.000 0.000 0.293 169 A C -1.792 175.767 177.584 -0.042 0.000 1.075 169 A CA -1.007 51.003 52.037 -0.045 0.000 0.680 169 A CB 0.965 19.953 19.000 -0.020 0.000 1.279 169 A HN 0.357 nan 8.150 nan 0.000 0.411 170 I N 1.103 121.659 120.570 -0.024 0.000 2.389 170 I HA 0.478 4.648 4.170 -0.000 0.000 0.288 170 I C 0.253 176.395 176.117 0.041 0.000 0.999 170 I CA -0.414 60.911 61.300 0.041 0.000 1.129 170 I CB 1.765 39.779 38.000 0.023 0.000 1.288 170 I HN 0.713 nan 8.210 nan 0.000 0.444 171 R N 7.664 128.192 120.500 0.048 0.000 2.229 171 R HA 0.639 4.979 4.340 -0.000 0.000 0.332 171 R C -1.363 174.937 176.300 -0.000 0.000 0.989 171 R CA -0.409 55.701 56.100 0.016 0.000 0.842 171 R CB 0.780 31.082 30.300 0.004 0.000 1.119 171 R HN 0.624 nan 8.270 nan 0.000 0.456 172 I N 6.860 127.428 120.570 -0.004 0.000 2.382 172 I HA 0.350 4.520 4.170 -0.000 0.000 0.286 172 I C -2.175 173.921 176.117 -0.034 0.000 1.002 172 I CA -2.852 58.433 61.300 -0.025 0.000 1.135 172 I CB 2.131 40.118 38.000 -0.021 0.000 1.288 172 I HN 0.431 nan 8.210 nan 0.000 0.448 173 P HA 0.024 nan 4.420 nan 0.000 0.267 173 P C -0.302 176.955 177.300 -0.071 0.000 1.205 173 P CA -0.100 62.967 63.100 -0.054 0.000 0.765 173 P CB 0.500 32.161 31.700 -0.065 0.000 0.828 174 V N 6.996 126.875 119.914 -0.057 0.000 2.479 174 V HA 0.119 4.239 4.120 -0.000 0.000 0.281 174 V C -1.597 174.426 176.094 -0.118 0.000 1.031 174 V CA -0.997 61.254 62.300 -0.082 0.000 1.038 174 V CB -0.008 31.791 31.823 -0.040 0.000 0.981 174 V HN 0.584 nan 8.190 nan 0.000 0.478 175 P HA 0.329 nan 4.420 nan 0.000 0.274 175 P C -2.608 174.600 177.300 -0.152 0.000 1.246 175 P CA -1.487 61.436 63.100 -0.294 0.000 0.795 175 P CB -0.217 31.033 31.700 -0.751 0.000 1.006 176 P HA 0.051 nan 4.420 nan 0.000 0.267 176 P C -0.329 177.067 177.300 0.160 0.000 1.200 176 P CA 0.255 63.383 63.100 0.046 0.000 0.772 176 P CB -0.094 31.638 31.700 0.054 0.000 0.855 177 T N 1.990 116.609 114.554 0.109 0.000 2.933 177 T HA 0.282 4.631 4.350 -0.000 0.000 0.306 177 T C 1.436 176.199 174.700 0.104 0.000 1.045 177 T CA 1.553 63.716 62.100 0.105 0.000 1.143 177 T CB -0.370 68.529 68.868 0.051 0.000 1.003 177 T HN 0.833 nan 8.240 nan 0.000 0.540 178 G N 2.221 111.059 108.800 0.064 0.000 2.176 178 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.253 178 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.253 178 G C 0.224 175.146 174.900 0.037 0.000 0.979 178 G CA 0.307 45.423 45.100 0.026 0.000 0.641 178 G HN 1.213 nan 8.290 nan 0.000 0.530 179 H N 0.742 119.854 119.070 0.070 0.000 2.913 179 H HA 0.477 5.033 4.556 -0.000 0.000 0.365 179 H C 0.826 176.256 175.328 0.170 0.000 1.155 179 H CA 0.341 56.446 56.048 0.095 0.000 1.417 179 H CB 0.401 30.213 29.762 0.084 0.000 1.386 179 H HN 0.557 nan 8.280 nan 0.000 0.614 180 G N 1.122 110.013 108.800 0.153 0.000 2.451 180 G HA2 0.475 4.435 3.960 -0.000 0.000 0.303 180 G HA3 0.475 4.435 3.960 -0.000 0.000 0.303 180 G C -1.521 173.520 174.900 0.236 0.000 1.166 180 G CA -0.545 44.583 45.100 0.047 0.000 0.884 180 G HN 0.838 nan 8.290 nan 0.000 0.514 181 Y N -2.420 117.906 120.300 0.044 0.000 2.604 181 Y HA 0.769 5.319 4.550 -0.000 0.000 0.331 181 Y C -0.506 175.427 175.900 0.055 0.000 1.158 181 Y CA -1.483 56.672 58.100 0.092 0.000 1.056 181 Y CB 0.996 39.533 38.460 0.128 0.000 1.330 181 Y HN 1.217 nan 8.280 nan 0.000 0.457 182 A N 1.552 124.464 122.820 0.153 0.000 2.594 182 A HA 0.626 4.946 4.320 -0.000 0.000 0.296 182 A C -2.808 174.893 177.584 0.194 0.000 1.056 182 A CA -0.743 51.354 52.037 0.100 0.000 0.693 182 A CB 1.270 20.254 19.000 -0.027 0.000 1.278 182 A HN 1.107 nan 8.150 nan 0.000 0.408 183 Y N 0.735 121.076 120.300 0.068 0.000 2.326 183 Y HA 0.636 5.186 4.550 -0.000 0.000 0.329 183 Y C -0.328 175.587 175.900 0.025 0.000 0.973 183 Y CA -0.302 57.828 58.100 0.049 0.000 1.162 183 Y CB 1.735 40.228 38.460 0.055 0.000 1.147 183 Y HN 0.774 nan 8.280 nan 0.000 0.456 184 E N 5.531 125.566 120.200 -0.276 0.000 2.155 184 E HA 0.327 4.677 4.350 -0.000 0.000 0.264 184 E C -1.532 174.925 176.600 -0.238 0.000 0.886 184 E CA -0.649 55.653 56.400 -0.164 0.000 0.752 184 E CB 0.916 30.541 29.700 -0.125 0.000 1.133 184 E HN 0.554 nan 8.360 nan 0.000 0.414 185 K N 4.402 124.753 120.400 -0.081 0.000 2.270 185 K HA 0.467 4.787 4.320 -0.000 0.000 0.255 185 K C -1.506 175.088 176.600 -0.010 0.000 0.936 185 K CA -1.049 55.217 56.287 -0.035 0.000 0.809 185 K CB 0.965 33.539 32.500 0.124 0.000 1.131 185 K HN 0.441 nan 8.250 nan 0.000 0.427 186 L N 5.273 126.485 121.223 -0.017 0.000 2.287 186 L HA 0.476 4.816 4.340 -0.000 0.000 0.287 186 L C -1.222 175.666 176.870 0.030 0.000 1.022 186 L CA 0.185 55.025 54.840 0.000 0.000 0.814 186 L CB 0.701 42.742 42.059 -0.031 0.000 1.217 186 L HN 0.732 nan 8.230 nan 0.000 0.420 187 K N 2.998 123.424 120.400 0.044 0.000 2.533 187 K HA 0.558 4.878 4.320 -0.000 0.000 0.272 187 K C -0.149 176.483 176.600 0.054 0.000 0.985 187 K CA -0.905 55.414 56.287 0.054 0.000 0.876 187 K CB 1.558 34.084 32.500 0.043 0.000 1.452 187 K HN 0.387 nan 8.250 nan 0.000 0.439 188 R N 0.191 120.724 120.500 0.055 0.000 2.153 188 R HA 0.024 4.364 4.340 -0.000 0.000 0.218 188 R C -0.047 176.273 176.300 0.033 0.000 1.072 188 R CA 1.204 57.334 56.100 0.050 0.000 0.990 188 R CB -0.050 30.283 30.300 0.054 0.000 0.889 188 R HN 0.732 nan 8.270 nan 0.000 0.452 189 K N -1.161 119.252 120.400 0.023 0.000 2.711 189 K HA 0.187 4.507 4.320 -0.000 0.000 0.294 189 K C -0.959 175.641 176.600 0.000 0.000 1.037 189 K CA -0.970 55.325 56.287 0.013 0.000 0.858 189 K CB 0.658 33.165 32.500 0.013 0.000 1.521 189 K HN -0.302 nan 8.250 nan 0.000 0.386 190 I N 1.541 122.109 120.570 -0.002 0.000 2.919 190 I HA -0.058 4.112 4.170 -0.000 0.000 0.303 190 I C 1.571 177.667 176.117 -0.035 0.000 1.221 190 I CA 2.505 63.797 61.300 -0.013 0.000 1.444 190 I CB -0.489 37.507 38.000 -0.005 0.000 1.331 190 I HN 1.078 nan 8.210 nan 0.000 0.572 191 G N 4.865 113.626 108.800 -0.065 0.000 2.241 191 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 191 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 191 G C 0.198 174.964 174.900 -0.225 0.000 0.998 191 G CA 0.307 45.334 45.100 -0.121 0.000 0.621 191 G HN 0.630 nan 8.290 nan 0.000 0.519 192 D N 0.286 120.597 120.400 -0.147 0.000 2.302 192 D HA 0.493 5.133 4.640 -0.000 0.000 0.248 192 D C 0.678 176.874 176.300 -0.175 0.000 1.094 192 D CA -0.494 53.420 54.000 -0.143 0.000 0.897 192 D CB 0.174 40.966 40.800 -0.013 0.000 1.200 192 D HN 0.235 nan 8.370 nan 0.000 0.429 193 Y N 1.106 121.440 120.300 0.056 0.000 2.457 193 Y HA 0.302 4.852 4.550 -0.000 0.000 0.341 193 Y C 1.079 177.011 175.900 0.054 0.000 1.240 193 Y CA -0.520 57.614 58.100 0.057 0.000 1.437 193 Y CB 0.326 38.818 38.460 0.054 0.000 1.328 193 Y HN 0.378 nan 8.280 nan 0.000 0.588 194 A N 1.725 124.671 122.820 0.210 0.000 2.477 194 A HA 0.143 4.463 4.320 -0.000 0.000 0.246 194 A C 1.240 178.880 177.584 0.094 0.000 1.078 194 A CA -0.030 52.079 52.037 0.120 0.000 0.770 194 A CB -0.118 18.942 19.000 0.100 0.000 1.011 194 A HN 0.938 nan 8.150 nan 0.000 0.494 195 T N 1.386 115.979 114.554 0.066 0.000 2.699 195 T HA 0.159 4.509 4.350 -0.000 0.000 0.268 195 T C 0.839 175.523 174.700 -0.027 0.000 1.036 195 T CA 2.010 64.132 62.100 0.036 0.000 1.147 195 T CB -0.222 68.672 68.868 0.044 0.000 0.862 195 T HN 1.523 nan 8.240 nan 0.000 0.446 196 A N -0.605 122.187 122.820 -0.046 0.000 2.594 196 A HA 0.773 5.093 4.320 -0.000 0.000 0.296 196 A C -1.559 175.976 177.584 -0.081 0.000 1.056 196 A CA -0.323 51.670 52.037 -0.073 0.000 0.693 196 A CB 1.026 19.950 19.000 -0.127 0.000 1.278 196 A HN 0.554 nan 8.150 nan 0.000 0.408 197 A N 0.004 122.759 122.820 -0.109 0.000 2.572 197 A HA 1.008 5.328 4.320 -0.000 0.000 0.295 197 A C -0.493 176.912 177.584 -0.298 0.000 1.072 197 A CA 0.029 51.924 52.037 -0.236 0.000 0.691 197 A CB 1.392 20.238 19.000 -0.256 0.000 1.291 197 A HN 2.603 nan 8.150 nan 0.000 0.404 198 A N 0.430 122.994 122.820 -0.427 0.000 2.356 198 A HA 0.857 5.177 4.320 -0.000 0.000 0.310 198 A C -0.124 177.221 177.584 -0.399 0.000 1.075 198 A CA 0.087 51.941 52.037 -0.305 0.000 0.746 198 A CB 1.206 20.102 19.000 -0.174 0.000 1.221 198 A HN 2.385 nan 8.150 nan 0.000 0.443 199 A N 1.684 124.416 122.820 -0.146 0.000 2.304 199 A HA 0.726 5.046 4.320 -0.000 0.000 0.323 199 A C -0.708 176.927 177.584 0.086 0.000 1.195 199 A CA -0.445 51.643 52.037 0.084 0.000 0.826 199 A CB 0.853 20.028 19.000 0.291 0.000 1.184 199 A HN 1.254 nan 8.150 nan 0.000 0.496 200 V N 2.811 122.791 119.914 0.109 0.000 2.686 200 V HA 0.543 4.663 4.120 -0.000 0.000 0.306 200 V C -0.692 175.493 176.094 0.151 0.000 1.065 200 V CA -0.482 61.877 62.300 0.099 0.000 0.894 200 V CB 1.870 33.722 31.823 0.048 0.000 1.004 200 V HN 0.705 nan 8.190 nan 0.000 0.424 201 V N 5.892 125.894 119.914 0.147 0.000 2.656 201 V HA 0.741 4.861 4.120 -0.000 0.000 0.307 201 V C -0.773 175.402 176.094 0.135 0.000 1.051 201 V CA -0.503 61.905 62.300 0.181 0.000 0.893 201 V CB 1.793 33.697 31.823 0.136 0.000 0.999 201 V HN 0.830 nan 8.190 nan 0.000 0.426 202 L N 2.426 123.739 121.223 0.150 0.000 2.479 202 L HA 1.065 5.405 4.340 -0.000 0.000 0.255 202 L C -0.331 176.611 176.870 0.121 0.000 1.026 202 L CA -0.456 54.446 54.840 0.103 0.000 0.842 202 L CB 2.192 44.290 42.059 0.065 0.000 1.444 202 L HN 0.681 nan 8.230 nan 0.000 0.409 203 T N -1.456 113.149 114.554 0.085 0.000 2.906 203 T HA 0.873 5.223 4.350 -0.000 0.000 0.295 203 T C -0.514 174.215 174.700 0.048 0.000 1.075 203 T CA -0.792 61.356 62.100 0.080 0.000 1.005 203 T CB 1.739 70.654 68.868 0.079 0.000 1.136 203 T HN 0.655 nan 8.240 nan 0.000 0.498 204 M N 1.750 121.373 119.600 0.039 0.000 2.572 204 M HA 0.693 5.173 4.480 -0.000 0.000 0.299 204 M C -0.612 175.700 176.300 0.021 0.000 1.205 204 M CA -0.721 54.593 55.300 0.023 0.000 0.876 204 M CB 2.010 34.618 32.600 0.014 0.000 1.728 204 M HN 0.899 nan 8.290 nan 0.000 0.458 205 S N -0.120 115.589 115.700 0.015 0.000 2.614 205 S HA 0.616 5.086 4.470 -0.000 0.000 0.275 205 S C 0.295 174.899 174.600 0.008 0.000 1.161 205 S CA 0.449 58.656 58.200 0.012 0.000 0.969 205 S CB 1.200 64.408 63.200 0.013 0.000 1.059 205 S HN 1.239 nan 8.310 nan 0.000 0.482 206 G N 2.669 111.472 108.800 0.005 0.000 2.305 206 G HA2 0.061 4.021 3.960 -0.000 0.000 0.287 206 G HA3 0.061 4.021 3.960 -0.000 0.000 0.287 206 G C 1.362 176.263 174.900 0.001 0.000 1.036 206 G CA 1.029 46.131 45.100 0.003 0.000 0.887 206 G HN 2.292 nan 8.290 nan 0.000 0.505 207 G N -1.279 107.521 108.800 0.001 0.000 2.217 207 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.246 207 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.246 207 G C 0.339 175.238 174.900 -0.001 0.000 0.990 207 G CA 1.268 46.367 45.100 -0.002 0.000 0.627 207 G HN 1.536 nan 8.290 nan 0.000 0.522 208 K N 0.053 120.454 120.400 0.002 0.000 2.203 208 K HA 0.607 4.927 4.320 -0.000 0.000 0.251 208 K C 0.331 176.935 176.600 0.006 0.000 0.944 208 K CA -0.500 55.789 56.287 0.002 0.000 0.829 208 K CB 1.493 33.995 32.500 0.003 0.000 1.125 208 K HN 0.356 nan 8.250 nan 0.000 0.430 209 C N 4.505 123.809 119.300 0.006 0.000 2.629 209 C HA 0.219 4.679 4.460 -0.000 0.000 0.410 209 C C 1.369 176.367 174.990 0.014 0.000 1.339 209 C CA -0.485 58.540 59.018 0.011 0.000 1.810 209 C CB -0.662 27.083 27.740 0.008 0.000 2.549 209 C HN 0.719 nan 8.230 nan 0.000 0.589 210 V N 4.756 124.682 119.914 0.021 0.000 2.575 210 V HA 0.156 4.276 4.120 -0.000 0.000 0.242 210 V C 1.326 177.436 176.094 0.027 0.000 1.045 210 V CA 1.730 64.043 62.300 0.022 0.000 1.065 210 V CB -0.369 31.468 31.823 0.024 0.000 0.717 210 V HN 0.986 nan 8.190 nan 0.000 0.467 211 T N -1.683 112.892 114.554 0.036 0.000 2.896 211 T HA 0.853 5.203 4.350 -0.000 0.000 0.297 211 T C -0.857 173.873 174.700 0.050 0.000 1.108 211 T CA -0.198 61.929 62.100 0.044 0.000 1.004 211 T CB 2.560 71.455 68.868 0.046 0.000 1.159 211 T HN 0.603 nan 8.240 nan 0.000 0.499 212 A N 0.893 123.748 122.820 0.059 0.000 2.566 212 A HA 0.826 5.146 4.320 -0.000 0.000 0.297 212 A C -0.624 177.018 177.584 0.097 0.000 1.059 212 A CA -0.716 51.359 52.037 0.064 0.000 0.691 212 A CB 1.636 20.657 19.000 0.034 0.000 1.282 212 A HN 1.225 nan 8.150 nan 0.000 0.401 213 S N 0.927 116.702 115.700 0.123 0.000 2.540 213 S HA 0.820 5.290 4.470 -0.000 0.000 0.275 213 S C -1.419 173.282 174.600 0.168 0.000 1.123 213 S CA -0.434 57.893 58.200 0.212 0.000 0.907 213 S CB 0.758 64.129 63.200 0.285 0.000 1.081 213 S HN 0.694 nan 8.310 nan 0.000 0.476 214 I N 2.918 123.590 120.570 0.170 0.000 2.499 214 I HA 0.541 4.711 4.170 -0.000 0.000 0.288 214 I C 0.435 176.654 176.117 0.170 0.000 1.048 214 I CA -0.691 60.669 61.300 0.101 0.000 1.062 214 I CB 2.144 40.141 38.000 -0.006 0.000 1.238 214 I HN 0.716 nan 8.210 nan 0.000 0.426 215 G N 6.492 115.386 108.800 0.156 0.000 2.420 215 G HA2 0.813 4.773 3.960 -0.000 0.000 0.331 215 G HA3 0.813 4.773 3.960 -0.000 0.000 0.331 215 G C -1.076 173.859 174.900 0.057 0.000 1.168 215 G CA -0.566 44.624 45.100 0.151 0.000 0.936 215 G HN 0.429 nan 8.290 nan 0.000 0.479 216 L N 1.127 122.373 121.223 0.039 0.000 2.356 216 L HA 0.465 4.805 4.340 -0.000 0.000 0.277 216 L C -0.061 176.809 176.870 0.001 0.000 0.996 216 L CA -0.712 54.121 54.840 -0.010 0.000 0.822 216 L CB 2.374 44.417 42.059 -0.028 0.000 1.256 216 L HN 0.350 nan 8.230 nan 0.000 0.413 217 T N 1.632 116.185 114.554 -0.002 0.000 2.795 217 T HA 0.202 4.552 4.350 -0.000 0.000 0.282 217 T C 0.509 175.215 174.700 0.010 0.000 0.980 217 T CA -0.165 61.953 62.100 0.031 0.000 1.012 217 T CB 0.797 69.739 68.868 0.123 0.000 0.936 217 T HN 0.672 nan 8.240 nan 0.000 0.457 218 N N 1.533 120.233 118.700 0.001 0.000 2.735 218 N HA -0.154 4.586 4.740 -0.000 0.000 0.248 218 N C 0.248 175.753 175.510 -0.007 0.000 1.083 218 N CA 1.069 54.119 53.050 0.000 0.000 0.703 218 N CB -1.192 37.320 38.487 0.040 0.000 1.005 218 N HN 0.553 nan 8.380 nan 0.000 0.550 219 V N -3.846 116.057 119.914 -0.019 0.000 3.078 219 V HA 0.910 5.030 4.120 -0.000 0.000 0.344 219 V C 0.518 176.602 176.094 -0.016 0.000 1.409 219 V CA 0.371 62.658 62.300 -0.022 0.000 1.146 219 V CB 0.291 32.092 31.823 -0.037 0.000 1.126 219 V HN 0.556 nan 8.190 nan 0.000 0.513 220 A N 0.204 123.015 122.820 -0.015 0.000 2.483 220 A HA 0.519 4.839 4.320 -0.000 0.000 0.306 220 A C -0.062 177.515 177.584 -0.011 0.000 1.137 220 A CA -0.032 52.001 52.037 -0.007 0.000 0.626 220 A CB 0.137 19.134 19.000 -0.006 0.000 1.352 220 A HN 0.061 nan 8.150 nan 0.000 0.508 221 N N -0.464 118.236 118.700 -0.000 0.000 2.521 221 N HA 0.086 4.826 4.740 -0.000 0.000 0.188 221 N C 0.165 175.663 175.510 -0.020 0.000 1.146 221 N CA 1.089 54.139 53.050 -0.001 0.000 0.893 221 N CB 0.149 38.656 38.487 0.032 0.000 0.975 221 N HN 0.808 nan 8.380 nan 0.000 0.451 222 T N -2.450 112.088 114.554 -0.026 0.000 2.865 222 T HA 0.403 4.753 4.350 -0.000 0.000 0.294 222 T C -2.968 171.675 174.700 -0.095 0.000 1.119 222 T CA -2.034 60.034 62.100 -0.054 0.000 1.007 222 T CB 2.101 70.975 68.868 0.010 0.000 1.225 222 T HN -0.262 nan 8.240 nan 0.000 0.515 223 P HA 0.354 nan 4.420 nan 0.000 0.271 223 P C -0.967 176.307 177.300 -0.044 0.000 1.233 223 P CA -0.423 62.589 63.100 -0.148 0.000 0.789 223 P CB 0.560 32.080 31.700 -0.300 0.000 0.951 224 L N 0.416 121.646 121.223 0.012 0.000 2.408 224 L HA 0.434 4.774 4.340 -0.000 0.000 0.268 224 L C -0.651 176.313 176.870 0.155 0.000 0.986 224 L CA -0.753 54.128 54.840 0.068 0.000 0.820 224 L CB 2.196 44.270 42.059 0.026 0.000 1.303 224 L HN 0.437 nan 8.230 nan 0.000 0.411 225 W N 3.353 124.644 121.300 -0.016 0.000 2.283 225 W HA 0.585 5.245 4.660 -0.000 0.000 0.317 225 W C -0.091 176.420 176.519 -0.013 0.000 1.042 225 W CA -1.150 56.188 57.345 -0.011 0.000 1.348 225 W CB 1.307 30.764 29.460 -0.006 0.000 1.216 225 W HN 0.512 nan 8.180 nan 0.000 0.404 226 A N 5.509 128.165 122.820 -0.274 0.000 3.063 226 A HA 0.090 4.410 4.320 -0.000 0.000 0.263 226 A C 1.513 178.727 177.584 -0.618 0.000 1.736 226 A CA 0.075 51.911 52.037 -0.335 0.000 1.408 226 A CB -0.633 18.262 19.000 -0.177 0.000 1.108 226 A HN 0.869 nan 8.150 nan 0.000 0.621 227 E N 0.815 120.429 120.200 -0.978 0.000 2.049 227 E HA -0.236 4.114 4.350 -0.000 0.000 0.198 227 E C 1.264 177.529 176.600 -0.558 0.000 1.007 227 E CA 1.740 57.413 56.400 -1.212 0.000 0.809 227 E CB 0.048 29.007 29.700 -1.236 0.000 0.749 227 E HN 0.667 nan 8.360 nan 0.000 0.450 228 E N -0.013 119.968 120.200 -0.365 0.000 2.152 228 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 228 E C 1.913 178.408 176.600 -0.174 0.000 0.983 228 E CA 0.881 57.150 56.400 -0.218 0.000 0.818 228 E CB -0.242 29.364 29.700 -0.156 0.000 0.758 228 E HN 0.394 nan 8.360 nan 0.000 0.467 229 A N 1.131 123.840 122.820 -0.185 0.000 1.902 229 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 229 A C 2.476 179.991 177.584 -0.115 0.000 1.181 229 A CA 1.899 53.857 52.037 -0.132 0.000 0.623 229 A CB -1.019 17.905 19.000 -0.125 0.000 0.818 229 A HN 0.333 nan 8.150 nan 0.000 0.443 230 G N -0.574 108.138 108.800 -0.147 0.000 2.402 230 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.216 230 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.216 230 G C 1.643 176.505 174.900 -0.063 0.000 1.162 230 G CA 1.154 46.204 45.100 -0.084 0.000 0.777 230 G HN 0.566 nan 8.290 nan 0.000 0.539 231 K N -0.153 120.191 120.400 -0.093 0.000 2.057 231 K HA 0.004 4.324 4.320 -0.000 0.000 0.207 231 K C 2.341 178.914 176.600 -0.045 0.000 1.049 231 K CA 1.067 57.319 56.287 -0.060 0.000 0.931 231 K CB -0.315 32.139 32.500 -0.077 0.000 0.714 231 K HN 0.139 nan 8.250 nan 0.000 0.440 232 V N 1.289 121.170 119.914 -0.056 0.000 3.141 232 V HA -0.103 4.017 4.120 -0.000 0.000 0.265 232 V C 1.639 177.714 176.094 -0.032 0.000 1.126 232 V CA 1.081 63.356 62.300 -0.042 0.000 1.141 232 V CB -0.183 31.612 31.823 -0.048 0.000 0.743 232 V HN 0.306 nan 8.190 nan 0.000 0.492 233 L N -0.636 120.569 121.223 -0.030 0.000 2.240 233 L HA 0.069 4.409 4.340 -0.000 0.000 0.211 233 L C 0.987 177.851 176.870 -0.010 0.000 1.106 233 L CA 0.131 54.959 54.840 -0.019 0.000 0.793 233 L CB -0.297 41.752 42.059 -0.017 0.000 0.927 233 L HN 0.057 nan 8.230 nan 0.000 0.446 234 V N 1.209 121.119 119.914 -0.007 0.000 2.599 234 V HA 0.206 4.326 4.120 -0.000 0.000 0.300 234 V C 1.332 177.425 176.094 -0.002 0.000 1.034 234 V CA 1.183 63.484 62.300 0.001 0.000 1.115 234 V CB 0.359 32.185 31.823 0.005 0.000 0.934 234 V HN 0.636 nan 8.190 nan 0.000 0.485 235 G N 3.675 112.475 108.800 0.001 0.000 2.241 235 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 235 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 235 G C 0.439 175.337 174.900 -0.003 0.000 0.998 235 G CA 0.403 45.502 45.100 -0.001 0.000 0.621 235 G HN 1.148 nan 8.290 nan 0.000 0.519 236 T N -1.959 112.592 114.554 -0.005 0.000 2.824 236 T HA 0.732 5.082 4.350 -0.000 0.000 0.277 236 T C 1.433 176.130 174.700 -0.006 0.000 0.975 236 T CA 0.524 62.620 62.100 -0.007 0.000 0.966 236 T CB 1.784 70.645 68.868 -0.011 0.000 1.054 236 T HN 1.425 nan 8.240 nan 0.000 0.533 237 A N 0.227 123.042 122.820 -0.008 0.000 2.251 237 A HA 0.450 4.770 4.320 -0.000 0.000 0.209 237 A C 1.292 178.870 177.584 -0.011 0.000 1.187 237 A CA -0.287 51.745 52.037 -0.008 0.000 0.823 237 A CB -1.075 17.919 19.000 -0.009 0.000 0.846 237 A HN 1.088 nan 8.150 nan 0.000 0.486 238 L N 0.326 121.542 121.223 -0.012 0.000 3.597 238 L HA -0.230 4.110 4.340 -0.000 0.000 0.440 238 L C -0.472 176.388 176.870 -0.017 0.000 1.277 238 L CA 0.496 55.327 54.840 -0.015 0.000 0.852 238 L CB -2.210 39.840 42.059 -0.015 0.000 1.708 238 L HN 0.735 nan 8.230 nan 0.000 0.885 239 D N -1.314 119.076 120.400 -0.016 0.000 2.549 239 D HA 0.269 4.909 4.640 -0.000 0.000 0.270 239 D C 0.957 177.246 176.300 -0.018 0.000 1.181 239 D CA -0.658 53.332 54.000 -0.016 0.000 1.070 239 D CB 0.718 41.510 40.800 -0.014 0.000 1.154 239 D HN 0.080 nan 8.370 nan 0.000 0.602 240 K N -0.490 119.900 120.400 -0.017 0.000 2.103 240 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 240 K C -0.959 175.630 176.600 -0.018 0.000 1.048 240 K CA 1.191 57.468 56.287 -0.017 0.000 0.930 240 K CB -0.834 31.657 32.500 -0.015 0.000 0.716 240 K HN 0.233 nan 8.250 nan 0.000 0.444 241 P HA -0.081 nan 4.420 nan 0.000 0.217 241 P C 0.791 178.079 177.300 -0.019 0.000 1.151 241 P CA 1.576 64.666 63.100 -0.016 0.000 0.828 241 P CB 0.033 31.724 31.700 -0.014 0.000 0.788 242 A N -0.318 122.491 122.820 -0.019 0.000 1.873 242 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 242 A C 2.102 179.671 177.584 -0.025 0.000 1.186 242 A CA 1.250 53.275 52.037 -0.021 0.000 0.616 242 A CB -1.621 17.368 19.000 -0.019 0.000 0.823 242 A HN 0.050 nan 8.150 nan 0.000 0.442 243 L N 0.186 121.394 121.223 -0.025 0.000 2.131 243 L HA -0.175 4.165 4.340 -0.000 0.000 0.210 243 L C 1.791 178.643 176.870 -0.030 0.000 1.092 243 L CA 1.968 56.791 54.840 -0.029 0.000 0.759 243 L CB -1.486 40.556 42.059 -0.028 0.000 0.903 243 L HN 0.375 nan 8.230 nan 0.000 0.435 244 D N -0.123 120.261 120.400 -0.026 0.000 2.117 244 D HA -0.179 4.461 4.640 -0.000 0.000 0.197 244 D C 2.224 178.507 176.300 -0.029 0.000 0.987 244 D CA 1.083 55.067 54.000 -0.026 0.000 0.829 244 D CB 0.118 40.905 40.800 -0.021 0.000 0.961 244 D HN 0.277 nan 8.370 nan 0.000 0.460 245 K N 0.373 120.755 120.400 -0.030 0.000 2.057 245 K HA 0.013 4.333 4.320 -0.000 0.000 0.206 245 K C 2.117 178.692 176.600 -0.042 0.000 1.050 245 K CA 1.029 57.296 56.287 -0.033 0.000 0.935 245 K CB -0.041 32.440 32.500 -0.032 0.000 0.715 245 K HN 0.015 nan 8.250 nan 0.000 0.439 246 A N 0.921 123.714 122.820 -0.044 0.000 1.902 246 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 246 A C 2.337 179.888 177.584 -0.055 0.000 1.181 246 A CA 1.375 53.380 52.037 -0.053 0.000 0.623 246 A CB -0.676 18.294 19.000 -0.050 0.000 0.818 246 A HN 0.069 nan 8.150 nan 0.000 0.443 247 V N -0.121 119.764 119.914 -0.048 0.000 2.343 247 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 247 V C 3.061 179.127 176.094 -0.047 0.000 1.051 247 V CA 1.993 64.264 62.300 -0.048 0.000 1.036 247 V CB -1.182 30.616 31.823 -0.042 0.000 0.654 247 V HN 0.623 nan 8.190 nan 0.000 0.451 248 A N -0.462 122.333 122.820 -0.042 0.000 1.933 248 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 248 A C 2.192 179.749 177.584 -0.046 0.000 1.175 248 A CA 1.762 53.776 52.037 -0.039 0.000 0.628 248 A CB -0.495 18.485 19.000 -0.033 0.000 0.814 248 A HN 0.515 nan 8.150 nan 0.000 0.444 249 L N -1.033 120.157 121.223 -0.055 0.000 2.156 249 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 249 L C 3.041 179.867 176.870 -0.075 0.000 1.095 249 L CA 0.831 55.631 54.840 -0.066 0.000 0.770 249 L CB -0.445 41.566 42.059 -0.079 0.000 0.914 249 L HN 0.435 nan 8.230 nan 0.000 0.439 250 A N 0.038 122.813 122.820 -0.074 0.000 1.855 250 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 250 A C 2.156 179.703 177.584 -0.060 0.000 1.191 250 A CA 1.425 53.417 52.037 -0.074 0.000 0.613 250 A CB -0.444 18.512 19.000 -0.073 0.000 0.829 250 A HN 0.391 nan 8.150 nan 0.000 0.442 251 E N -0.220 119.948 120.200 -0.053 0.000 2.160 251 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 251 E C 2.134 178.711 176.600 -0.038 0.000 0.991 251 E CA 0.958 57.331 56.400 -0.045 0.000 0.810 251 E CB -0.274 29.402 29.700 -0.040 0.000 0.742 251 E HN 0.623 nan 8.360 nan 0.000 0.466 252 A N 1.365 124.161 122.820 -0.040 0.000 2.066 252 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 252 A C 2.136 179.701 177.584 -0.032 0.000 1.157 252 A CA 0.836 52.853 52.037 -0.033 0.000 0.670 252 A CB -0.613 18.365 19.000 -0.036 0.000 0.804 252 A HN 0.403 nan 8.150 nan 0.000 0.453 253 I N -2.212 118.335 120.570 -0.039 0.000 3.883 253 I HA 0.125 4.295 4.170 -0.000 0.000 0.326 253 I C 0.868 176.971 176.117 -0.024 0.000 1.283 253 I CA 0.364 61.645 61.300 -0.032 0.000 1.161 253 I CB -0.601 37.373 38.000 -0.043 0.000 1.012 253 I HN 0.151 nan 8.210 nan 0.000 0.421 254 T N 0.103 114.642 114.554 -0.026 0.000 2.860 254 T HA 0.644 4.994 4.350 -0.000 0.000 0.299 254 T C 0.179 174.872 174.700 -0.012 0.000 1.045 254 T CA -0.056 62.031 62.100 -0.021 0.000 1.071 254 T CB 1.766 70.616 68.868 -0.030 0.000 0.985 254 T HN 0.405 nan 8.240 nan 0.000 0.537 255 A N 2.463 125.279 122.820 -0.006 0.000 3.277 255 A HA 0.585 4.905 4.320 -0.000 0.000 0.281 255 A C -3.027 174.560 177.584 0.005 0.000 1.179 255 A CA -1.212 50.826 52.037 0.002 0.000 0.879 255 A CB 0.186 19.191 19.000 0.007 0.000 1.374 255 A HN 0.647 nan 8.150 nan 0.000 0.590 256 P HA 0.507 nan 4.420 nan 0.000 0.274 256 P C 0.336 177.648 177.300 0.020 0.000 1.256 256 P CA -0.179 62.926 63.100 0.008 0.000 0.795 256 P CB 0.833 32.535 31.700 0.005 0.000 1.038 257 A N 0.700 123.535 122.820 0.024 0.000 2.322 257 A HA 0.443 4.763 4.320 -0.000 0.000 0.269 257 A C -0.034 177.575 177.584 0.042 0.000 1.094 257 A CA -0.063 51.993 52.037 0.032 0.000 0.807 257 A CB -0.155 18.865 19.000 0.032 0.000 1.047 257 A HN 0.417 nan 8.150 nan 0.000 0.487 258 S N 1.427 117.152 115.700 0.043 0.000 2.423 258 S HA 0.488 4.958 4.470 -0.000 0.000 0.317 258 S C -0.590 174.038 174.600 0.048 0.000 1.065 258 S CA -0.477 57.752 58.200 0.049 0.000 1.111 258 S CB 0.406 63.631 63.200 0.042 0.000 0.968 258 S HN 0.836 nan 8.310 nan 0.000 0.474 259 D N 1.176 121.610 120.400 0.057 0.000 3.076 259 D HA 0.423 5.063 4.640 -0.000 0.000 0.301 259 D C 1.350 177.685 176.300 0.058 0.000 1.260 259 D CA -0.578 53.454 54.000 0.054 0.000 1.027 259 D CB -0.434 40.401 40.800 0.057 0.000 1.370 259 D HN 0.290 nan 8.370 nan 0.000 0.602 260 G N -1.004 107.831 108.800 0.059 0.000 2.498 260 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.219 260 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.219 260 G C 1.162 176.102 174.900 0.068 0.000 1.119 260 G CA 0.327 45.460 45.100 0.056 0.000 0.766 260 G HN 0.318 nan 8.290 nan 0.000 0.552 261 R N -0.283 120.273 120.500 0.092 0.000 2.276 261 R HA 0.332 4.672 4.340 -0.000 0.000 0.203 261 R C 1.161 177.565 176.300 0.173 0.000 1.017 261 R CA 0.479 56.656 56.100 0.128 0.000 1.010 261 R CB 0.086 30.466 30.300 0.134 0.000 0.900 261 R HN 0.401 nan 8.270 nan 0.000 0.469 262 G N 0.600 109.476 108.800 0.126 0.000 2.353 262 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.424 262 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.424 262 G C -3.051 171.925 174.900 0.126 0.000 1.320 262 G CA -1.289 43.882 45.100 0.118 0.000 0.995 262 G HN -0.180 nan 8.290 nan 0.000 0.580 263 P HA 0.454 nan 4.420 nan 0.000 0.274 263 P C 1.101 178.473 177.300 0.120 0.000 1.237 263 P CA 0.663 63.819 63.100 0.093 0.000 0.793 263 P CB 1.005 32.745 31.700 0.067 0.000 0.977 264 A N 1.410 124.276 122.820 0.077 0.000 1.917 264 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 264 A C 2.206 179.825 177.584 0.058 0.000 1.182 264 A CA 2.009 54.081 52.037 0.058 0.000 0.633 264 A CB -1.419 17.603 19.000 0.038 0.000 0.819 264 A HN 0.713 nan 8.150 nan 0.000 0.448 265 E N -1.599 118.643 120.200 0.069 0.000 2.077 265 E HA -0.259 4.091 4.350 -0.000 0.000 0.193 265 E C 1.840 178.500 176.600 0.099 0.000 0.989 265 E CA 1.571 58.010 56.400 0.065 0.000 0.800 265 E CB -0.339 29.398 29.700 0.062 0.000 0.746 265 E HN 0.731 nan 8.360 nan 0.000 0.452 266 Y N 1.449 121.750 120.300 0.001 0.000 2.145 266 Y HA -0.163 4.387 4.550 -0.000 0.000 0.286 266 Y C 2.162 178.061 175.900 -0.000 0.000 1.145 266 Y CA 1.995 60.095 58.100 0.001 0.000 1.148 266 Y CB -0.158 38.305 38.460 0.004 0.000 0.981 266 Y HN -0.072 nan 8.280 nan 0.000 0.507 267 R N -0.902 119.549 120.500 -0.083 0.000 2.115 267 R HA -0.106 4.234 4.340 -0.000 0.000 0.230 267 R C 2.181 178.389 176.300 -0.154 0.000 1.111 267 R CA 1.657 57.641 56.100 -0.193 0.000 0.976 267 R CB -0.586 29.684 30.300 -0.050 0.000 0.870 267 R HN 0.297 nan 8.270 nan 0.000 0.445 268 T N 1.206 115.712 114.554 -0.081 0.000 2.708 268 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 268 T C 1.681 176.326 174.700 -0.090 0.000 1.037 268 T CA 1.071 63.131 62.100 -0.067 0.000 1.146 268 T CB 0.017 68.867 68.868 -0.030 0.000 0.865 268 T HN 0.097 nan 8.240 nan 0.000 0.435 269 K N 0.928 121.273 120.400 -0.092 0.000 2.057 269 K HA 0.072 4.392 4.320 -0.000 0.000 0.207 269 K C 2.208 178.719 176.600 -0.148 0.000 1.049 269 K CA 0.939 57.173 56.287 -0.088 0.000 0.931 269 K CB -0.411 32.070 32.500 -0.032 0.000 0.714 269 K HN 0.325 nan 8.250 nan 0.000 0.440 270 M N 0.405 119.841 119.600 -0.275 0.000 2.229 270 M HA -0.044 4.436 4.480 -0.000 0.000 0.264 270 M C 2.282 178.472 176.300 -0.183 0.000 1.063 270 M CA 1.156 56.282 55.300 -0.290 0.000 1.114 270 M CB -1.259 31.041 32.600 -0.499 0.000 1.387 270 M HN 0.081 nan 8.290 nan 0.000 0.420 271 A N 0.387 123.114 122.820 -0.156 0.000 1.908 271 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 271 A C 2.456 179.980 177.584 -0.100 0.000 1.181 271 A CA 2.111 54.078 52.037 -0.117 0.000 0.627 271 A CB -1.441 17.503 19.000 -0.093 0.000 0.818 271 A HN 0.508 nan 8.150 nan 0.000 0.445 272 G N -0.804 107.941 108.800 -0.091 0.000 2.402 272 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.216 272 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.216 272 G C 1.489 176.347 174.900 -0.071 0.000 1.162 272 G CA 1.171 46.227 45.100 -0.073 0.000 0.777 272 G HN 0.331 nan 8.290 nan 0.000 0.539 273 V N 1.395 121.262 119.914 -0.078 0.000 2.358 273 V HA -0.166 3.954 4.120 -0.000 0.000 0.246 273 V C 2.954 179.004 176.094 -0.074 0.000 1.047 273 V CA 1.628 63.888 62.300 -0.067 0.000 1.035 273 V CB -0.381 31.404 31.823 -0.063 0.000 0.658 273 V HN 0.251 nan 8.190 nan 0.000 0.452 274 M N -0.658 118.885 119.600 -0.094 0.000 2.149 274 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 274 M C 2.231 178.472 176.300 -0.100 0.000 1.064 274 M CA 1.751 56.988 55.300 -0.105 0.000 1.102 274 M CB -1.286 31.233 32.600 -0.135 0.000 1.369 274 M HN 0.361 nan 8.290 nan 0.000 0.408 275 L N 0.101 121.270 121.223 -0.091 0.000 1.989 275 L HA -0.255 4.085 4.340 -0.000 0.000 0.211 275 L C 2.738 179.571 176.870 -0.061 0.000 1.071 275 L CA 1.595 56.389 54.840 -0.076 0.000 0.749 275 L CB -0.267 41.751 42.059 -0.069 0.000 0.890 275 L HN 0.227 nan 8.230 nan 0.000 0.431 276 R N -0.585 119.882 120.500 -0.056 0.000 2.096 276 R HA -0.202 4.138 4.340 -0.000 0.000 0.240 276 R C 2.397 178.669 176.300 -0.046 0.000 1.139 276 R CA 2.030 58.103 56.100 -0.046 0.000 0.952 276 R CB -0.390 29.885 30.300 -0.041 0.000 0.854 276 R HN 0.429 nan 8.270 nan 0.000 0.436 277 R N 0.012 120.481 120.500 -0.051 0.000 2.075 277 R HA -0.044 4.296 4.340 -0.000 0.000 0.232 277 R C 2.363 178.631 176.300 -0.054 0.000 1.126 277 R CA 1.234 57.304 56.100 -0.049 0.000 0.963 277 R CB -0.311 29.959 30.300 -0.049 0.000 0.858 277 R HN 0.221 nan 8.270 nan 0.000 0.435 278 A N 0.699 123.481 122.820 -0.062 0.000 1.902 278 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 278 A C 2.342 179.897 177.584 -0.048 0.000 1.181 278 A CA 1.315 53.316 52.037 -0.059 0.000 0.623 278 A CB -0.517 18.440 19.000 -0.072 0.000 0.818 278 A HN 0.107 nan 8.150 nan 0.000 0.443 279 V N 0.138 120.027 119.914 -0.043 0.000 2.295 279 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 279 V C 2.555 178.624 176.094 -0.042 0.000 1.049 279 V CA 2.295 64.575 62.300 -0.034 0.000 1.024 279 V CB -0.708 31.097 31.823 -0.030 0.000 0.648 279 V HN 0.760 nan 8.190 nan 0.000 0.447 280 E N 0.187 120.360 120.200 -0.045 0.000 2.058 280 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 280 E C 2.482 179.044 176.600 -0.063 0.000 0.997 280 E CA 1.513 57.885 56.400 -0.047 0.000 0.801 280 E CB -0.058 29.617 29.700 -0.041 0.000 0.746 280 E HN 0.506 nan 8.360 nan 0.000 0.450 281 R N -0.318 120.137 120.500 -0.074 0.000 2.092 281 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 281 R C 2.365 178.572 176.300 -0.156 0.000 1.119 281 R CA 0.895 56.931 56.100 -0.106 0.000 0.970 281 R CB -0.198 30.041 30.300 -0.101 0.000 0.864 281 R HN 0.161 nan 8.270 nan 0.000 0.440 282 A N 1.575 124.315 122.820 -0.133 0.000 1.930 282 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 282 A C 2.079 179.598 177.584 -0.107 0.000 1.175 282 A CA 1.263 53.211 52.037 -0.149 0.000 0.627 282 A CB -0.316 18.653 19.000 -0.052 0.000 0.815 282 A HN 0.199 nan 8.150 nan 0.000 0.443 283 K N -0.076 120.283 120.400 -0.070 0.000 2.032 283 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 283 K C 2.154 178.717 176.600 -0.062 0.000 1.048 283 K CA 1.406 57.663 56.287 -0.049 0.000 0.927 283 K CB -0.374 32.103 32.500 -0.037 0.000 0.712 283 K HN 0.340 nan 8.250 nan 0.000 0.441 284 A N 1.386 124.159 122.820 -0.079 0.000 1.902 284 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 284 A C 2.125 179.651 177.584 -0.096 0.000 1.181 284 A CA 1.612 53.602 52.037 -0.078 0.000 0.623 284 A CB -0.475 18.477 19.000 -0.079 0.000 0.818 284 A HN 0.370 nan 8.150 nan 0.000 0.443 285 R N -0.234 120.174 120.500 -0.154 0.000 2.115 285 R HA 0.135 4.475 4.340 -0.000 0.000 0.230 285 R C 1.198 177.430 176.300 -0.113 0.000 1.111 285 R CA 0.439 56.426 56.100 -0.188 0.000 0.976 285 R CB -0.468 29.577 30.300 -0.425 0.000 0.870 285 R HN 0.507 nan 8.270 nan 0.000 0.445 286 A N 1.970 124.741 122.820 -0.083 0.000 2.466 286 A HA 0.124 4.444 4.320 -0.000 0.000 0.238 286 A C 0.120 177.694 177.584 -0.016 0.000 1.074 286 A CA -0.096 51.924 52.037 -0.027 0.000 0.774 286 A CB 0.272 19.271 19.000 -0.002 0.000 1.015 286 A HN 0.259 nan 8.150 nan 0.000 0.498 287 K N 0.000 120.402 120.400 0.003 0.000 2.780 287 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 287 K CA 0.000 56.288 56.287 0.003 0.000 0.838 287 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 287 K HN 0.000 nan 8.250 nan 0.000 0.543