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 2jeb_1_B DATA FIRST_RESID 9 DATA SEQUENCE RPKLILDDGK RTDGRKPDEL RSIKIELGVL KNADGSAIFE MGNTKAIAAV DATA SEQUENCE YGPKEMHPRH LSLPDRAVLR VRYHMTPFST DERKNPAPSR REIELSKVIR DATA SEQUENCE EALESAVLVE LFPRTAIDVF TEILQADAGS RLVSLMAASL ALADAGIPMR DATA SEQUENCE DLIAGVAVGK ADGVIILDLN ETEAMWGEAD MPIAMMPSLN QVTLFQLNGS DATA SEQUENCE MTPDEFRQAF DLAVKGINII YNLEREALKS KYV 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 175.876 176.300 -0.707 0.000 0.893 9 R CA 0.000 55.477 56.100 -1.038 0.000 0.921 9 R CB 0.000 30.063 30.300 -0.396 0.000 0.687 10 P HA 0.444 nan 4.420 nan 0.000 0.277 10 P C -0.927 176.217 177.300 -0.260 0.000 1.240 10 P CA -0.552 62.283 63.100 -0.441 0.000 0.798 10 P CB 1.130 32.582 31.700 -0.414 0.000 0.979 11 K N 1.104 121.410 120.400 -0.156 0.000 2.383 11 K HA 0.152 4.473 4.320 0.001 0.000 0.286 11 K C 0.882 177.447 176.600 -0.059 0.000 1.051 11 K CA 0.176 56.410 56.287 -0.088 0.000 0.974 11 K CB -0.225 32.237 32.500 -0.064 0.000 0.968 11 K HN 0.391 nan 8.250 nan 0.000 0.475 12 L N 3.489 124.696 121.223 -0.028 0.000 2.253 12 L HA 0.189 4.529 4.340 0.001 0.000 0.205 12 L C 0.195 177.069 176.870 0.008 0.000 1.078 12 L CA 0.089 54.931 54.840 0.003 0.000 0.805 12 L CB 0.106 42.187 42.059 0.036 0.000 0.963 12 L HN 0.516 nan 8.230 nan 0.000 0.459 13 I N 0.537 121.110 120.570 0.005 0.000 2.339 13 I HA 0.264 4.434 4.170 0.001 0.000 0.290 13 I C -0.022 176.094 176.117 -0.002 0.000 0.994 13 I CA -0.310 60.993 61.300 0.006 0.000 1.191 13 I CB 1.231 39.238 38.000 0.010 0.000 1.343 13 I HN -0.084 nan 8.210 nan 0.000 0.458 14 L N 3.900 125.122 121.223 -0.003 0.000 2.454 14 L HA 0.406 4.747 4.340 0.001 0.000 0.256 14 L C 1.793 178.660 176.870 -0.004 0.000 1.136 14 L CA 0.089 54.924 54.840 -0.007 0.000 0.804 14 L CB 0.373 42.427 42.059 -0.007 0.000 1.181 14 L HN 0.744 nan 8.230 nan 0.000 0.469 15 D N -0.004 120.392 120.400 -0.006 0.000 2.182 15 D HA -0.211 4.429 4.640 0.001 0.000 0.201 15 D C 1.045 177.344 176.300 -0.001 0.000 0.986 15 D CA 1.489 55.487 54.000 -0.004 0.000 0.847 15 D CB -0.656 40.141 40.800 -0.006 0.000 0.942 15 D HN 0.857 nan 8.370 nan 0.000 0.467 16 D N -2.020 118.379 120.400 -0.001 0.000 2.344 16 D HA 0.340 4.980 4.640 0.001 0.000 0.242 16 D C 1.547 177.849 176.300 0.003 0.000 1.159 16 D CA 0.539 54.539 54.000 0.001 0.000 0.859 16 D CB -0.491 40.310 40.800 0.001 0.000 0.925 16 D HN 0.671 nan 8.370 nan 0.000 0.510 17 G N -0.303 108.499 108.800 0.003 0.000 2.175 17 G HA2 -0.360 3.601 3.960 0.001 0.000 0.265 17 G HA3 -0.360 3.601 3.960 0.001 0.000 0.265 17 G C 0.294 175.198 174.900 0.007 0.000 0.979 17 G CA 0.559 45.662 45.100 0.006 0.000 0.663 17 G HN 0.512 nan 8.290 nan 0.000 0.533 18 K N -0.470 119.933 120.400 0.006 0.000 2.211 18 K HA 0.668 4.989 4.320 0.001 0.000 0.237 18 K C 0.914 177.519 176.600 0.009 0.000 1.002 18 K CA -0.988 55.304 56.287 0.008 0.000 0.885 18 K CB 1.115 33.619 32.500 0.007 0.000 1.136 18 K HN 0.171 nan 8.250 nan 0.000 0.448 19 R N -0.330 120.178 120.500 0.012 0.000 2.549 19 R HA 0.122 4.462 4.340 0.001 0.000 0.259 19 R C 1.413 177.721 176.300 0.013 0.000 1.095 19 R CA -0.117 55.992 56.100 0.015 0.000 1.148 19 R CB 0.533 30.846 30.300 0.021 0.000 1.181 19 R HN 0.812 nan 8.270 nan 0.000 0.571 20 T N -1.979 112.584 114.554 0.015 0.000 2.803 20 T HA -0.165 4.185 4.350 0.001 0.000 0.269 20 T C 0.964 175.673 174.700 0.016 0.000 1.052 20 T CA 1.693 63.800 62.100 0.013 0.000 1.136 20 T CB -0.339 68.540 68.868 0.018 0.000 0.864 20 T HN 0.710 nan 8.240 nan 0.000 0.467 21 D N 0.463 120.876 120.400 0.021 0.000 2.342 21 D HA 0.350 4.990 4.640 0.001 0.000 0.221 21 D C 1.515 177.825 176.300 0.016 0.000 1.101 21 D CA 0.282 54.294 54.000 0.020 0.000 0.837 21 D CB -0.557 40.259 40.800 0.026 0.000 0.938 21 D HN 0.567 nan 8.370 nan 0.000 0.508 22 G N 0.110 108.918 108.800 0.014 0.000 2.176 22 G HA2 -0.318 3.643 3.960 0.001 0.000 0.253 22 G HA3 -0.318 3.643 3.960 0.001 0.000 0.253 22 G C 0.361 175.269 174.900 0.013 0.000 0.979 22 G CA -0.206 44.901 45.100 0.011 0.000 0.641 22 G HN 0.426 nan 8.290 nan 0.000 0.530 23 R N 0.412 120.922 120.500 0.016 0.000 2.615 23 R HA 0.498 4.839 4.340 0.001 0.000 0.270 23 R C 0.583 176.893 176.300 0.016 0.000 1.081 23 R CA -0.260 55.850 56.100 0.017 0.000 1.154 23 R CB 0.547 30.860 30.300 0.021 0.000 1.063 23 R HN 0.225 nan 8.270 nan 0.000 0.519 24 K N 1.852 122.262 120.400 0.016 0.000 2.168 24 K HA 0.077 4.398 4.320 0.001 0.000 0.258 24 K C -1.646 174.965 176.600 0.018 0.000 1.010 24 K CA -1.355 54.941 56.287 0.015 0.000 0.929 24 K CB 0.507 33.016 32.500 0.014 0.000 0.998 24 K HN 0.262 nan 8.250 nan 0.000 0.479 25 P HA -0.187 nan 4.420 nan 0.000 0.219 25 P C 0.042 177.354 177.300 0.020 0.000 1.146 25 P CA 1.301 64.413 63.100 0.020 0.000 0.808 25 P CB 0.112 31.823 31.700 0.019 0.000 0.779 26 D N -1.341 119.070 120.400 0.018 0.000 2.358 26 D HA 0.007 4.647 4.640 0.001 0.000 0.224 26 D C 0.152 176.465 176.300 0.021 0.000 1.123 26 D CA -0.028 53.984 54.000 0.019 0.000 0.833 26 D CB -0.329 40.480 40.800 0.016 0.000 0.946 26 D HN 0.210 nan 8.370 nan 0.000 0.505 27 E N 0.579 120.792 120.200 0.023 0.000 2.183 27 E HA 0.405 4.756 4.350 0.001 0.000 0.271 27 E C -0.599 176.019 176.600 0.030 0.000 0.919 27 E CA -0.753 55.662 56.400 0.024 0.000 0.781 27 E CB 1.492 31.205 29.700 0.021 0.000 1.140 27 E HN 0.065 nan 8.360 nan 0.000 0.402 28 L N 3.654 124.897 121.223 0.034 0.000 2.418 28 L HA 0.413 4.754 4.340 0.001 0.000 0.265 28 L C 0.848 177.743 176.870 0.041 0.000 1.143 28 L CA -0.566 54.300 54.840 0.043 0.000 0.809 28 L CB 0.810 42.900 42.059 0.052 0.000 1.124 28 L HN 0.549 nan 8.230 nan 0.000 0.456 29 R N 0.526 121.055 120.500 0.048 0.000 2.707 29 R HA 0.153 4.494 4.340 0.001 0.000 0.270 29 R C 0.173 176.500 176.300 0.045 0.000 1.083 29 R CA -0.402 55.726 56.100 0.046 0.000 1.182 29 R CB 0.563 30.895 30.300 0.054 0.000 1.084 29 R HN 0.744 nan 8.270 nan 0.000 0.528 30 S N 1.193 116.912 115.700 0.032 0.000 2.562 30 S HA 0.191 4.661 4.470 0.001 0.000 0.281 30 S C 0.223 174.831 174.600 0.013 0.000 1.333 30 S CA -0.451 57.759 58.200 0.017 0.000 1.052 30 S CB 0.311 63.515 63.200 0.006 0.000 0.884 30 S HN 0.387 nan 8.310 nan 0.000 0.506 31 I N 2.176 122.736 120.570 -0.016 0.000 2.441 31 I HA 0.508 4.679 4.170 0.001 0.000 0.295 31 I C 0.076 176.102 176.117 -0.151 0.000 0.994 31 I CA -0.520 60.733 61.300 -0.079 0.000 1.144 31 I CB 1.915 39.875 38.000 -0.068 0.000 1.314 31 I HN 0.686 nan 8.210 nan 0.000 0.445 32 K N 6.888 127.148 120.400 -0.233 0.000 2.482 32 K HA 0.684 5.004 4.320 0.001 0.000 0.251 32 K C -1.694 174.701 176.600 -0.342 0.000 0.936 32 K CA -0.503 55.657 56.287 -0.213 0.000 0.791 32 K CB 1.838 34.270 32.500 -0.113 0.000 1.213 32 K HN 0.518 nan 8.250 nan 0.000 0.428 33 I N 3.263 123.657 120.570 -0.292 0.000 2.478 33 I HA 0.273 4.444 4.170 0.001 0.000 0.287 33 I C -0.862 175.175 176.117 -0.134 0.000 1.042 33 I CA -0.561 60.565 61.300 -0.290 0.000 1.067 33 I CB 2.175 39.985 38.000 -0.317 0.000 1.233 33 I HN 0.548 nan 8.210 nan 0.000 0.431 34 E N 6.453 126.605 120.200 -0.080 0.000 2.222 34 E HA 0.704 5.055 4.350 0.001 0.000 0.267 34 E C -1.343 175.246 176.600 -0.018 0.000 0.884 34 E CA -0.756 55.618 56.400 -0.044 0.000 0.764 34 E CB 2.944 32.625 29.700 -0.031 0.000 1.169 34 E HN 0.348 nan 8.360 nan 0.000 0.413 35 L N 0.408 121.618 121.223 -0.021 0.000 2.319 35 L HA 0.610 4.951 4.340 0.001 0.000 0.267 35 L C 0.801 177.658 176.870 -0.021 0.000 1.011 35 L CA -0.479 54.355 54.840 -0.010 0.000 0.818 35 L CB 1.757 43.811 42.059 -0.008 0.000 1.316 35 L HN 0.813 nan 8.230 nan 0.000 0.432 36 G N 0.922 109.712 108.800 -0.016 0.000 2.272 36 G HA2 -0.197 3.764 3.960 0.001 0.000 0.280 36 G HA3 -0.197 3.764 3.960 0.001 0.000 0.280 36 G C 0.430 175.318 174.900 -0.019 0.000 1.067 36 G CA 0.345 45.431 45.100 -0.023 0.000 0.902 36 G HN 0.418 nan 8.290 nan 0.000 0.500 37 V N -0.721 119.186 119.914 -0.011 0.000 2.788 37 V HA 0.267 4.387 4.120 0.001 0.000 0.251 37 V C 1.484 177.579 176.094 0.000 0.000 1.068 37 V CA 1.608 63.906 62.300 -0.003 0.000 1.090 37 V CB -0.027 31.800 31.823 0.008 0.000 0.710 37 V HN 0.461 nan 8.190 nan 0.000 0.467 38 L N -1.060 120.161 121.223 -0.005 0.000 2.342 38 L HA 0.538 4.878 4.340 0.001 0.000 0.271 38 L C 1.272 178.140 176.870 -0.004 0.000 1.008 38 L CA -0.111 54.730 54.840 0.002 0.000 0.818 38 L CB 1.470 43.532 42.059 0.004 0.000 1.296 38 L HN -0.034 nan 8.230 nan 0.000 0.427 39 K N 0.962 121.368 120.400 0.011 0.000 2.044 39 K HA -0.056 4.265 4.320 0.001 0.000 0.204 39 K C 1.347 177.960 176.600 0.022 0.000 1.049 39 K CA 1.505 57.800 56.287 0.014 0.000 0.945 39 K CB -0.599 31.913 32.500 0.021 0.000 0.724 39 K HN 0.699 nan 8.250 nan 0.000 0.440 40 N N 0.438 119.169 118.700 0.052 0.000 2.207 40 N HA 0.081 4.821 4.740 0.001 0.000 0.182 40 N C 1.008 176.554 175.510 0.061 0.000 1.020 40 N CA 0.880 53.998 53.050 0.114 0.000 0.858 40 N CB -0.442 38.167 38.487 0.203 0.000 0.991 40 N HN 0.546 nan 8.380 nan 0.000 0.427 41 A N 1.595 124.336 122.820 -0.132 0.000 2.546 41 A HA -0.002 4.318 4.320 0.001 0.000 0.243 41 A C 0.819 178.185 177.584 -0.363 0.000 1.063 41 A CA -0.116 51.554 52.037 -0.613 0.000 0.757 41 A CB 0.207 18.937 19.000 -0.449 0.000 0.991 41 A HN 0.129 nan 8.150 nan 0.000 0.503 42 D N 1.717 121.865 120.400 -0.421 0.000 2.182 42 D HA -0.027 4.613 4.640 0.001 0.000 0.201 42 D C 0.961 177.180 176.300 -0.136 0.000 0.986 42 D CA 2.104 55.999 54.000 -0.175 0.000 0.847 42 D CB 0.094 40.822 40.800 -0.120 0.000 0.942 42 D HN 0.737 nan 8.370 nan 0.000 0.467 43 G N -1.040 107.654 108.800 -0.176 0.000 2.696 43 G HA2 0.519 4.480 3.960 0.001 0.000 0.295 43 G HA3 0.519 4.480 3.960 0.001 0.000 0.295 43 G C -1.209 173.632 174.900 -0.100 0.000 1.398 43 G CA -0.301 44.740 45.100 -0.099 0.000 0.920 43 G HN 0.122 nan 8.290 nan 0.000 0.492 44 S N -1.088 114.583 115.700 -0.048 0.000 2.588 44 S HA 0.955 5.426 4.470 0.001 0.000 0.269 44 S C -0.709 173.897 174.600 0.010 0.000 1.157 44 S CA -0.228 57.958 58.200 -0.023 0.000 0.824 44 S CB 1.725 64.906 63.200 -0.031 0.000 1.126 44 S HN 2.499 nan 8.310 nan 0.000 0.464 45 A N 0.737 123.577 122.820 0.034 0.000 2.594 45 A HA 0.736 5.056 4.320 0.001 0.000 0.296 45 A C -1.660 175.970 177.584 0.077 0.000 1.056 45 A CA -0.740 51.331 52.037 0.057 0.000 0.693 45 A CB 0.838 19.892 19.000 0.089 0.000 1.278 45 A HN 0.900 nan 8.150 nan 0.000 0.408 46 I N 1.159 121.771 120.570 0.069 0.000 2.404 46 I HA 0.505 4.675 4.170 0.001 0.000 0.293 46 I C -1.082 175.100 176.117 0.108 0.000 0.992 46 I CA -0.394 60.956 61.300 0.085 0.000 1.149 46 I CB 1.748 39.775 38.000 0.045 0.000 1.315 46 I HN 0.648 nan 8.210 nan 0.000 0.446 47 F N 5.360 125.325 119.950 0.026 0.000 2.477 47 F HA 0.434 4.961 4.527 0.000 0.000 0.335 47 F C -0.331 175.486 175.800 0.028 0.000 1.130 47 F CA -0.335 57.682 58.000 0.028 0.000 0.948 47 F CB 1.301 40.322 39.000 0.035 0.000 1.154 47 F HN 0.402 nan 8.300 nan 0.000 0.439 48 E N 6.711 126.931 120.200 0.032 0.000 2.165 48 E HA 0.338 4.688 4.350 0.001 0.000 0.266 48 E C -1.109 175.574 176.600 0.138 0.000 0.889 48 E CA -0.843 55.619 56.400 0.103 0.000 0.756 48 E CB 2.469 32.174 29.700 0.008 0.000 1.131 48 E HN 0.580 nan 8.360 nan 0.000 0.411 49 M N 3.006 122.748 119.600 0.235 0.000 2.046 49 M HA 0.339 4.819 4.480 0.001 0.000 0.309 49 M C 0.418 176.786 176.300 0.114 0.000 0.935 49 M CA 0.186 55.604 55.300 0.197 0.000 0.915 49 M CB 0.902 33.657 32.600 0.257 0.000 1.474 49 M HN 0.769 nan 8.290 nan 0.000 0.415 50 G N 3.773 112.619 108.800 0.076 0.000 2.629 50 G HA2 -0.357 3.604 3.960 0.001 0.000 0.313 50 G HA3 -0.357 3.604 3.960 0.001 0.000 0.313 50 G C 0.416 175.349 174.900 0.055 0.000 1.217 50 G CA 0.535 45.669 45.100 0.056 0.000 0.994 50 G HN 0.695 nan 8.290 nan 0.000 0.549 51 N N 1.423 120.156 118.700 0.055 0.000 2.270 51 N HA 0.199 4.939 4.740 0.001 0.000 0.198 51 N C 0.274 175.821 175.510 0.061 0.000 1.117 51 N CA 0.856 53.938 53.050 0.053 0.000 0.845 51 N CB 0.417 38.931 38.487 0.047 0.000 0.980 51 N HN 0.487 nan 8.380 nan 0.000 0.486 52 T N 1.043 115.641 114.554 0.073 0.000 2.743 52 T HA 0.216 4.567 4.350 0.001 0.000 0.293 52 T C 0.168 174.931 174.700 0.105 0.000 0.945 52 T CA -0.195 61.953 62.100 0.080 0.000 1.030 52 T CB 1.485 70.402 68.868 0.081 0.000 0.912 52 T HN -0.039 nan 8.240 nan 0.000 0.483 53 K N 2.046 122.499 120.400 0.089 0.000 2.471 53 K HA 0.694 5.014 4.320 0.001 0.000 0.252 53 K C -1.449 175.202 176.600 0.084 0.000 0.938 53 K CA -0.692 55.655 56.287 0.100 0.000 0.796 53 K CB 1.490 34.038 32.500 0.079 0.000 1.161 53 K HN 0.668 nan 8.250 nan 0.000 0.425 54 A N 4.598 127.486 122.820 0.114 0.000 2.380 54 A HA 0.698 5.019 4.320 0.001 0.000 0.315 54 A C -1.356 176.286 177.584 0.097 0.000 1.101 54 A CA -0.915 51.171 52.037 0.082 0.000 0.771 54 A CB 1.067 20.116 19.000 0.082 0.000 1.287 54 A HN 0.817 nan 8.150 nan 0.000 0.436 55 I N 0.746 121.358 120.570 0.069 0.000 2.569 55 I HA 0.750 4.921 4.170 0.001 0.000 0.296 55 I C -0.232 175.930 176.117 0.076 0.000 1.028 55 I CA -0.646 60.699 61.300 0.075 0.000 1.082 55 I CB 1.849 39.887 38.000 0.064 0.000 1.264 55 I HN 0.823 nan 8.210 nan 0.000 0.429 56 A N 5.857 128.724 122.820 0.078 0.000 2.393 56 A HA 0.922 5.242 4.320 0.001 0.000 0.306 56 A C -1.262 176.358 177.584 0.060 0.000 1.050 56 A CA -0.472 51.612 52.037 0.079 0.000 0.724 56 A CB 1.603 20.643 19.000 0.067 0.000 1.248 56 A HN 0.888 nan 8.150 nan 0.000 0.424 57 A N 1.443 124.316 122.820 0.087 0.000 2.355 57 A HA 0.727 5.048 4.320 0.001 0.000 0.317 57 A C -1.006 176.571 177.584 -0.011 0.000 1.094 57 A CA -0.483 51.568 52.037 0.025 0.000 0.764 57 A CB 1.357 20.423 19.000 0.109 0.000 1.230 57 A HN 1.193 nan 8.150 nan 0.000 0.448 58 V N 2.554 122.365 119.914 -0.172 0.000 2.495 58 V HA 0.468 4.589 4.120 0.001 0.000 0.298 58 V C -1.345 174.551 176.094 -0.330 0.000 1.031 58 V CA -0.300 61.898 62.300 -0.169 0.000 0.871 58 V CB 1.267 33.019 31.823 -0.118 0.000 0.988 58 V HN 0.803 nan 8.190 nan 0.000 0.432 59 Y N 2.522 122.817 120.300 -0.008 0.000 2.376 59 Y HA 0.831 5.382 4.550 0.001 0.000 0.340 59 Y C 0.661 176.526 175.900 -0.057 0.000 0.965 59 Y CA 0.302 58.405 58.100 0.005 0.000 1.078 59 Y CB 2.324 40.835 38.460 0.086 0.000 1.193 59 Y HN 0.954 nan 8.280 nan 0.000 0.452 60 G N 2.889 111.726 108.800 0.061 0.000 2.347 60 G HA2 0.099 4.059 3.960 0.001 0.000 0.341 60 G HA3 0.099 4.059 3.960 0.001 0.000 0.341 60 G C -3.362 171.430 174.900 -0.180 0.000 1.287 60 G CA -1.449 43.617 45.100 -0.057 0.000 0.984 60 G HN 0.340 nan 8.290 nan 0.000 0.526 61 P HA 0.450 nan 4.420 nan 0.000 0.275 61 P C -0.675 176.523 177.300 -0.170 0.000 1.228 61 P CA -0.121 62.773 63.100 -0.342 0.000 0.786 61 P CB 0.842 32.082 31.700 -0.767 0.000 0.927 62 K N 0.144 120.494 120.400 -0.082 0.000 2.502 62 K HA 0.453 4.774 4.320 0.001 0.000 0.257 62 K C -0.744 175.851 176.600 -0.009 0.000 0.938 62 K CA -0.960 55.311 56.287 -0.028 0.000 0.819 62 K CB 1.905 34.404 32.500 -0.002 0.000 1.333 62 K HN 0.262 nan 8.250 nan 0.000 0.434 63 E N 1.454 121.657 120.200 0.005 0.000 2.437 63 E HA -0.035 4.315 4.350 0.001 0.000 0.263 63 E C -0.759 175.844 176.600 0.005 0.000 1.030 63 E CA 0.272 56.679 56.400 0.012 0.000 0.934 63 E CB 0.646 30.356 29.700 0.016 0.000 0.943 63 E HN 0.374 nan 8.360 nan 0.000 0.444 64 M N 3.411 123.013 119.600 0.004 0.000 2.103 64 M HA 0.128 4.608 4.480 0.001 0.000 0.350 64 M C 1.114 177.410 176.300 -0.007 0.000 1.100 64 M CA -0.059 55.238 55.300 -0.005 0.000 1.042 64 M CB 0.416 33.008 32.600 -0.013 0.000 1.368 64 M HN 0.910 nan 8.290 nan 0.000 0.404 65 H N 3.215 122.283 119.070 -0.003 0.000 2.321 65 H HA -0.048 4.508 4.556 0.001 0.000 0.295 65 H C -1.319 174.012 175.328 0.006 0.000 1.102 65 H CA 1.573 57.623 56.048 0.003 0.000 1.266 65 H CB -2.515 27.249 29.762 0.003 0.000 1.363 65 H HN 0.604 nan 8.280 nan 0.000 0.492 66 P HA 0.227 nan 4.420 nan 0.000 0.256 66 P C 0.990 178.247 177.300 -0.071 0.000 1.688 66 P CA 0.680 63.762 63.100 -0.030 0.000 1.162 66 P CB -0.297 31.355 31.700 -0.080 0.000 1.870 67 R N 2.418 122.923 120.500 0.008 0.000 2.152 67 R HA -0.168 4.173 4.340 0.001 0.000 0.232 67 R C 2.026 178.339 176.300 0.021 0.000 1.117 67 R CA 1.846 57.955 56.100 0.015 0.000 0.981 67 R CB -1.984 28.342 30.300 0.043 0.000 0.870 67 R HN 0.704 nan 8.270 nan 0.000 0.451 68 H N -0.614 118.463 119.070 0.010 0.000 2.529 68 H HA 0.163 4.720 4.556 0.001 0.000 0.277 68 H C 1.464 176.799 175.328 0.011 0.000 0.999 68 H CA 1.004 57.058 56.048 0.010 0.000 1.256 68 H CB -0.047 29.720 29.762 0.008 0.000 1.402 68 H HN 0.415 nan 8.280 nan 0.000 0.566 69 L N 2.042 122.943 121.223 -0.536 0.000 2.592 69 L HA 0.062 4.402 4.340 0.001 0.000 0.227 69 L C 1.071 177.857 176.870 -0.140 0.000 1.127 69 L CA -0.019 54.610 54.840 -0.353 0.000 0.884 69 L CB 0.107 41.942 42.059 -0.373 0.000 1.065 69 L HN 0.204 nan 8.230 nan 0.000 0.457 70 S N 0.264 115.911 115.700 -0.088 0.000 2.603 70 S HA 0.445 4.915 4.470 0.001 0.000 0.268 70 S C -0.333 174.260 174.600 -0.013 0.000 1.317 70 S CA -0.575 57.605 58.200 -0.034 0.000 1.012 70 S CB 1.093 64.286 63.200 -0.012 0.000 0.926 70 S HN 0.117 nan 8.310 nan 0.000 0.539 71 L N 2.355 123.579 121.223 0.002 0.000 2.325 71 L HA 0.435 4.775 4.340 0.001 0.000 0.278 71 L C -1.398 175.482 176.870 0.018 0.000 1.023 71 L CA -2.338 52.508 54.840 0.010 0.000 0.811 71 L CB 2.183 44.249 42.059 0.011 0.000 1.249 71 L HN 0.578 nan 8.230 nan 0.000 0.431 72 P HA -0.084 nan 4.420 nan 0.000 0.227 72 P C 0.257 177.566 177.300 0.015 0.000 1.161 72 P CA 0.893 64.003 63.100 0.017 0.000 0.788 72 P CB 0.257 31.966 31.700 0.015 0.000 0.822 73 D N -1.862 118.546 120.400 0.013 0.000 2.433 73 D HA 0.104 4.745 4.640 0.001 0.000 0.211 73 D C 0.586 176.893 176.300 0.011 0.000 1.114 73 D CA -0.060 53.945 54.000 0.008 0.000 0.837 73 D CB 0.555 41.357 40.800 0.003 0.000 0.984 73 D HN 0.049 nan 8.370 nan 0.000 0.505 74 R N -0.098 120.417 120.500 0.025 0.000 2.594 74 R HA 0.586 4.926 4.340 0.001 0.000 0.265 74 R C -1.264 175.072 176.300 0.061 0.000 1.070 74 R CA -0.689 55.434 56.100 0.038 0.000 0.909 74 R CB 2.469 32.784 30.300 0.026 0.000 1.243 74 R HN 0.059 nan 8.270 nan 0.000 0.455 75 A N 2.190 125.068 122.820 0.097 0.000 2.462 75 A HA 0.335 4.656 4.320 0.001 0.000 0.243 75 A C -0.018 177.593 177.584 0.045 0.000 1.076 75 A CA -0.225 51.867 52.037 0.092 0.000 0.773 75 A CB 0.555 19.639 19.000 0.139 0.000 1.010 75 A HN 0.346 nan 8.150 nan 0.000 0.493 76 V N 3.833 123.760 119.914 0.021 0.000 2.432 76 V HA 0.184 4.304 4.120 0.001 0.000 0.275 76 V C 0.284 176.372 176.094 -0.011 0.000 1.043 76 V CA -0.141 62.160 62.300 0.001 0.000 0.925 76 V CB 0.938 32.754 31.823 -0.012 0.000 0.985 76 V HN 0.694 nan 8.190 nan 0.000 0.466 77 L N 6.359 127.573 121.223 -0.014 0.000 2.305 77 L HA 0.497 4.838 4.340 0.001 0.000 0.281 77 L C 0.337 177.179 176.870 -0.047 0.000 1.085 77 L CA -0.180 54.639 54.840 -0.035 0.000 0.813 77 L CB 0.735 42.778 42.059 -0.026 0.000 1.157 77 L HN 0.564 nan 8.230 nan 0.000 0.436 78 R N 2.860 123.310 120.500 -0.084 0.000 2.388 78 R HA 0.571 4.911 4.340 0.001 0.000 0.314 78 R C -1.325 174.878 176.300 -0.163 0.000 0.959 78 R CA -0.428 55.620 56.100 -0.088 0.000 0.851 78 R CB 1.971 32.227 30.300 -0.072 0.000 1.168 78 R HN 0.311 nan 8.270 nan 0.000 0.472 79 V N 3.299 123.164 119.914 -0.082 0.000 2.604 79 V HA 0.526 4.647 4.120 0.001 0.000 0.305 79 V C -0.239 175.878 176.094 0.038 0.000 1.043 79 V CA -0.854 61.406 62.300 -0.067 0.000 0.888 79 V CB 2.037 33.846 31.823 -0.023 0.000 0.995 79 V HN 0.598 nan 8.190 nan 0.000 0.429 80 R N 3.100 123.660 120.500 0.100 0.000 2.451 80 R HA 0.391 4.731 4.340 0.001 0.000 0.307 80 R C -1.986 174.453 176.300 0.233 0.000 0.965 80 R CA -0.579 55.648 56.100 0.210 0.000 0.865 80 R CB 1.651 32.158 30.300 0.345 0.000 1.174 80 R HN 0.794 nan 8.270 nan 0.000 0.455 81 Y N 4.746 125.107 120.300 0.102 0.000 2.328 81 Y HA 0.360 4.910 4.550 0.000 0.000 0.337 81 Y C -1.084 174.903 175.900 0.144 0.000 1.008 81 Y CA -0.234 57.922 58.100 0.093 0.000 1.129 81 Y CB 0.696 39.179 38.460 0.039 0.000 1.185 81 Y HN 0.569 nan 8.280 nan 0.000 0.476 82 H N 7.261 126.073 119.070 -0.429 0.000 2.996 82 H HA 0.458 5.014 4.556 0.001 0.000 0.368 82 H C -1.597 173.448 175.328 -0.472 0.000 1.185 82 H CA -0.967 54.893 56.048 -0.312 0.000 1.160 82 H CB 1.746 31.428 29.762 -0.133 0.000 1.820 82 H HN 0.811 nan 8.280 nan 0.000 0.547 83 M N 3.056 122.104 119.600 -0.920 0.000 2.364 83 M HA 0.204 4.685 4.480 0.001 0.000 0.334 83 M C 0.501 176.366 176.300 -0.726 0.000 1.107 83 M CA -1.096 53.812 55.300 -0.653 0.000 0.988 83 M CB 1.944 34.290 32.600 -0.423 0.000 1.673 83 M HN 0.658 nan 8.290 nan 0.000 0.441 84 T N -1.092 113.154 114.554 -0.515 0.000 2.860 84 T HA 0.232 4.583 4.350 0.001 0.000 0.299 84 T C -2.113 172.231 174.700 -0.594 0.000 1.045 84 T CA -1.229 60.503 62.100 -0.613 0.000 1.071 84 T CB 0.490 68.727 68.868 -1.051 0.000 0.985 84 T HN 0.404 nan 8.240 nan 0.000 0.537 85 P HA 0.038 nan 4.420 nan 0.000 0.222 85 P C 0.624 177.833 177.300 -0.152 0.000 1.147 85 P CA 0.686 63.644 63.100 -0.237 0.000 0.790 85 P CB -0.195 31.465 31.700 -0.067 0.000 0.780 86 F N -2.483 117.455 119.950 -0.020 0.000 2.647 86 F HA 0.387 4.914 4.527 0.000 0.000 0.300 86 F C 1.399 177.190 175.800 -0.015 0.000 1.106 86 F CA -0.356 57.637 58.000 -0.013 0.000 1.313 86 F CB -1.376 37.621 39.000 -0.005 0.000 1.007 86 F HN -0.186 nan 8.300 nan 0.000 0.536 87 S N -0.866 114.760 115.700 -0.124 0.000 2.527 87 S HA 0.082 4.552 4.470 0.001 0.000 0.222 87 S C 0.818 175.417 174.600 -0.003 0.000 0.985 87 S CA 0.535 58.705 58.200 -0.050 0.000 0.921 87 S CB -1.032 62.070 63.200 -0.163 0.000 0.772 87 S HN 0.428 nan 8.310 nan 0.000 0.529 88 T N -0.741 113.810 114.554 -0.005 0.000 2.940 88 T HA 0.447 4.798 4.350 0.001 0.000 0.288 88 T C 0.029 174.747 174.700 0.029 0.000 1.045 88 T CA -0.721 61.381 62.100 0.003 0.000 1.018 88 T CB 1.253 70.107 68.868 -0.022 0.000 1.151 88 T HN -0.096 nan 8.240 nan 0.000 0.529 89 D N 0.105 120.520 120.400 0.025 0.000 2.097 89 D HA -0.054 4.587 4.640 0.001 0.000 0.195 89 D C 0.663 176.981 176.300 0.031 0.000 0.989 89 D CA 1.273 55.293 54.000 0.033 0.000 0.827 89 D CB 0.245 41.064 40.800 0.032 0.000 0.966 89 D HN 0.630 nan 8.370 nan 0.000 0.456 90 E N 0.655 120.867 120.200 0.020 0.000 2.222 90 E HA 0.220 4.571 4.350 0.001 0.000 0.272 90 E C -0.304 176.305 176.600 0.014 0.000 0.982 90 E CA -0.734 55.677 56.400 0.018 0.000 0.842 90 E CB 1.875 31.581 29.700 0.010 0.000 1.144 90 E HN -0.130 nan 8.360 nan 0.000 0.397 91 R N 2.641 123.153 120.500 0.021 0.000 2.484 91 R HA -0.050 4.291 4.340 0.001 0.000 0.293 91 R C -0.317 175.978 176.300 -0.008 0.000 1.023 91 R CA -0.023 56.088 56.100 0.018 0.000 1.037 91 R CB 0.332 30.652 30.300 0.033 0.000 0.951 91 R HN 0.176 nan 8.270 nan 0.000 0.418 92 K N 4.221 124.599 120.400 -0.037 0.000 2.234 92 K HA 0.050 4.370 4.320 0.001 0.000 0.282 92 K C -0.363 176.207 176.600 -0.050 0.000 1.039 92 K CA -0.458 55.794 56.287 -0.058 0.000 0.928 92 K CB 0.851 33.288 32.500 -0.105 0.000 1.039 92 K HN 0.509 nan 8.250 nan 0.000 0.470 93 N N 5.466 124.149 118.700 -0.028 0.000 2.454 93 N HA 0.002 4.743 4.740 0.001 0.000 0.260 93 N C -1.666 173.840 175.510 -0.006 0.000 1.218 93 N CA -1.375 51.670 53.050 -0.009 0.000 0.904 93 N CB 0.906 39.394 38.487 0.002 0.000 1.065 93 N HN 0.515 nan 8.380 nan 0.000 0.462 94 P HA -0.050 nan 4.420 nan 0.000 0.221 94 P C -0.065 177.333 177.300 0.163 0.000 1.150 94 P CA 0.547 63.701 63.100 0.090 0.000 0.800 94 P CB -0.003 31.745 31.700 0.080 0.000 0.787 95 A N 1.809 124.678 122.820 0.081 0.000 2.548 95 A HA 0.252 4.573 4.320 0.001 0.000 0.247 95 A C -2.046 175.591 177.584 0.089 0.000 1.067 95 A CA -0.849 51.230 52.037 0.071 0.000 0.757 95 A CB -1.266 17.757 19.000 0.037 0.000 0.996 95 A HN 0.103 nan 8.150 nan 0.000 0.504 96 P HA 0.065 nan 4.420 nan 0.000 0.262 96 P C 0.208 177.550 177.300 0.070 0.000 1.182 96 P CA 0.417 63.591 63.100 0.125 0.000 0.761 96 P CB 0.626 32.398 31.700 0.120 0.000 0.795 97 S N 3.164 118.900 115.700 0.059 0.000 2.707 97 S HA 0.361 4.832 4.470 0.001 0.000 0.276 97 S C 1.207 175.829 174.600 0.037 0.000 1.179 97 S CA -0.659 57.562 58.200 0.034 0.000 0.992 97 S CB 1.231 64.442 63.200 0.018 0.000 1.030 97 S HN 0.288 nan 8.310 nan 0.000 0.554 98 R N 0.086 120.598 120.500 0.020 0.000 2.092 98 R HA -0.025 4.316 4.340 0.001 0.000 0.231 98 R C 2.615 178.919 176.300 0.007 0.000 1.119 98 R CA 1.337 57.444 56.100 0.013 0.000 0.970 98 R CB -0.387 29.913 30.300 0.001 0.000 0.864 98 R HN 0.728 nan 8.270 nan 0.000 0.440 99 R N 1.568 122.071 120.500 0.004 0.000 2.083 99 R HA -0.191 4.150 4.340 0.001 0.000 0.237 99 R C 1.716 178.019 176.300 0.005 0.000 1.137 99 R CA 1.903 57.997 56.100 -0.010 0.000 0.951 99 R CB -0.053 30.243 30.300 -0.006 0.000 0.851 99 R HN 0.267 nan 8.270 nan 0.000 0.434 100 E N 0.090 120.341 120.200 0.085 0.000 2.110 100 E HA -0.182 4.169 4.350 0.001 0.000 0.193 100 E C 2.048 178.729 176.600 0.135 0.000 0.988 100 E CA 1.448 57.971 56.400 0.205 0.000 0.804 100 E CB -0.078 29.760 29.700 0.229 0.000 0.745 100 E HN 0.437 nan 8.360 nan 0.000 0.458 101 I N 1.008 121.624 120.570 0.077 0.000 2.202 101 I HA -0.262 3.908 4.170 0.001 0.000 0.242 101 I C 2.669 178.796 176.117 0.016 0.000 1.091 101 I CA 1.154 62.485 61.300 0.052 0.000 1.368 101 I CB -0.207 37.816 38.000 0.038 0.000 1.058 101 I HN 0.136 nan 8.210 nan 0.000 0.410 102 E N 1.278 121.471 120.200 -0.012 0.000 2.051 102 E HA -0.219 4.131 4.350 0.001 0.000 0.192 102 E C 2.364 178.916 176.600 -0.081 0.000 0.991 102 E CA 1.245 57.620 56.400 -0.041 0.000 0.799 102 E CB 0.001 29.671 29.700 -0.051 0.000 0.748 102 E HN 0.459 nan 8.360 nan 0.000 0.449 103 L N 0.447 121.583 121.223 -0.145 0.000 2.141 103 L HA -0.122 4.219 4.340 0.001 0.000 0.209 103 L C 2.638 179.397 176.870 -0.185 0.000 1.094 103 L CA 0.776 55.442 54.840 -0.291 0.000 0.763 103 L CB -0.291 41.343 42.059 -0.709 0.000 0.908 103 L HN 0.097 nan 8.230 nan 0.000 0.437 104 S N 0.021 115.698 115.700 -0.038 0.000 2.368 104 S HA -0.232 4.238 4.470 0.001 0.000 0.225 104 S C 1.946 176.552 174.600 0.009 0.000 1.030 104 S CA 1.615 59.846 58.200 0.052 0.000 0.999 104 S CB -0.142 63.124 63.200 0.110 0.000 0.844 104 S HN 0.357 nan 8.310 nan 0.000 0.459 105 K N 1.247 121.642 120.400 -0.008 0.000 2.002 105 K HA -0.066 4.255 4.320 0.001 0.000 0.209 105 K C 1.917 178.502 176.600 -0.024 0.000 1.048 105 K CA 1.356 57.636 56.287 -0.012 0.000 0.930 105 K CB -0.348 32.145 32.500 -0.012 0.000 0.714 105 K HN 0.136 nan 8.250 nan 0.000 0.438 106 V N 1.438 121.324 119.914 -0.046 0.000 2.407 106 V HA -0.250 3.870 4.120 0.001 0.000 0.248 106 V C 2.269 178.335 176.094 -0.047 0.000 1.055 106 V CA 1.818 64.087 62.300 -0.051 0.000 1.049 106 V CB -0.334 31.441 31.823 -0.080 0.000 0.662 106 V HN 0.337 nan 8.190 nan 0.000 0.455 107 I N -0.776 119.762 120.570 -0.054 0.000 2.233 107 I HA -0.176 3.994 4.170 0.001 0.000 0.243 107 I C 2.709 178.818 176.117 -0.013 0.000 1.093 107 I CA 1.344 62.624 61.300 -0.033 0.000 1.380 107 I CB -0.453 37.538 38.000 -0.017 0.000 1.067 107 I HN 0.180 nan 8.210 nan 0.000 0.413 108 R N 1.332 121.828 120.500 -0.008 0.000 2.115 108 R HA -0.255 4.085 4.340 0.001 0.000 0.239 108 R C 2.120 178.416 176.300 -0.007 0.000 1.133 108 R CA 2.205 58.300 56.100 -0.008 0.000 0.935 108 R CB -0.292 30.005 30.300 -0.006 0.000 0.853 108 R HN 0.394 nan 8.270 nan 0.000 0.433 109 E N -0.469 119.727 120.200 -0.007 0.000 2.153 109 E HA -0.187 4.164 4.350 0.001 0.000 0.194 109 E C 1.890 178.490 176.600 0.000 0.000 0.988 109 E CA 0.981 57.379 56.400 -0.003 0.000 0.811 109 E CB -0.084 29.614 29.700 -0.004 0.000 0.746 109 E HN 0.497 nan 8.360 nan 0.000 0.466 110 A N 1.046 123.864 122.820 -0.004 0.000 1.902 110 A HA -0.162 4.159 4.320 0.001 0.000 0.217 110 A C 2.136 179.722 177.584 0.003 0.000 1.181 110 A CA 1.093 53.130 52.037 -0.000 0.000 0.623 110 A CB -0.512 18.482 19.000 -0.010 0.000 0.818 110 A HN 0.149 nan 8.150 nan 0.000 0.443 111 L N -0.643 120.580 121.223 0.000 0.000 2.240 111 L HA -0.093 4.248 4.340 0.001 0.000 0.211 111 L C 2.412 179.288 176.870 0.009 0.000 1.106 111 L CA 0.636 55.479 54.840 0.004 0.000 0.793 111 L CB -0.509 41.548 42.059 -0.003 0.000 0.927 111 L HN 0.342 nan 8.230 nan 0.000 0.446 112 E N 0.137 120.341 120.200 0.006 0.000 2.130 112 E HA -0.203 4.147 4.350 0.001 0.000 0.196 112 E C 2.299 178.907 176.600 0.013 0.000 0.998 112 E CA 1.485 57.890 56.400 0.010 0.000 0.806 112 E CB -0.170 29.533 29.700 0.006 0.000 0.738 112 E HN 0.388 nan 8.360 nan 0.000 0.459 113 S N 0.198 115.905 115.700 0.013 0.000 2.428 113 S HA -0.009 4.462 4.470 0.001 0.000 0.230 113 S C 1.902 176.512 174.600 0.017 0.000 1.014 113 S CA 0.856 59.064 58.200 0.014 0.000 0.957 113 S CB 0.137 63.345 63.200 0.013 0.000 0.784 113 S HN 0.390 nan 8.310 nan 0.000 0.499 114 A N 0.826 123.659 122.820 0.020 0.000 1.942 114 A HA 0.321 4.642 4.320 0.001 0.000 0.209 114 A C 0.905 178.511 177.584 0.036 0.000 1.214 114 A CA 0.126 52.179 52.037 0.028 0.000 0.686 114 A CB -0.136 18.881 19.000 0.029 0.000 0.871 114 A HN 0.247 nan 8.150 nan 0.000 0.460 115 V N 1.593 121.529 119.914 0.036 0.000 2.572 115 V HA 0.110 4.230 4.120 0.001 0.000 0.291 115 V C 0.233 176.362 176.094 0.059 0.000 1.039 115 V CA 0.041 62.372 62.300 0.052 0.000 1.055 115 V CB 0.974 32.825 31.823 0.046 0.000 0.969 115 V HN 0.418 nan 8.190 nan 0.000 0.482 116 L N 6.036 127.306 121.223 0.078 0.000 2.423 116 L HA 0.092 4.433 4.340 0.001 0.000 0.249 116 L C 1.406 178.325 176.870 0.082 0.000 1.276 116 L CA -0.189 54.685 54.840 0.057 0.000 1.199 116 L CB 0.283 42.363 42.059 0.034 0.000 1.407 116 L HN 0.800 nan 8.230 nan 0.000 0.410 117 V N -1.840 118.123 119.914 0.082 0.000 2.759 117 V HA -0.190 3.931 4.120 0.001 0.000 0.256 117 V C 1.829 177.964 176.094 0.069 0.000 1.080 117 V CA 1.318 63.685 62.300 0.112 0.000 1.101 117 V CB -0.501 31.366 31.823 0.073 0.000 0.698 117 V HN 0.632 nan 8.190 nan 0.000 0.477 118 E N 1.244 121.448 120.200 0.006 0.000 2.265 118 E HA -0.091 4.260 4.350 0.001 0.000 0.196 118 E C 1.784 178.315 176.600 -0.115 0.000 0.996 118 E CA 0.864 57.244 56.400 -0.035 0.000 0.832 118 E CB -0.614 29.063 29.700 -0.038 0.000 0.756 118 E HN 0.480 nan 8.360 nan 0.000 0.491 119 L N -0.595 120.491 121.223 -0.229 0.000 2.201 119 L HA -0.035 4.305 4.340 0.001 0.000 0.212 119 L C 0.310 176.692 176.870 -0.814 0.000 1.105 119 L CA 1.316 55.802 54.840 -0.590 0.000 0.775 119 L CB -0.261 41.274 42.059 -0.873 0.000 0.913 119 L HN 0.098 nan 8.230 nan 0.000 0.440 120 F N -0.751 119.200 119.950 0.003 0.000 2.622 120 F HA 0.363 4.890 4.527 0.001 0.000 0.338 120 F C -2.126 173.675 175.800 0.002 0.000 1.334 120 F CA -2.395 55.607 58.000 0.004 0.000 1.179 120 F CB 0.147 39.150 39.000 0.005 0.000 1.471 120 F HN -0.181 nan 8.300 nan 0.000 0.576 121 P HA -0.048 nan 4.420 nan 0.000 0.265 121 P C 0.435 177.781 177.300 0.077 0.000 1.187 121 P CA 0.278 63.418 63.100 0.067 0.000 0.766 121 P CB 0.428 32.147 31.700 0.032 0.000 0.820 122 R N -0.339 120.194 120.500 0.055 0.000 3.847 122 R HA -0.208 4.133 4.340 0.001 0.000 0.304 122 R C -0.542 175.784 176.300 0.043 0.000 1.203 122 R CA 1.486 57.610 56.100 0.041 0.000 0.835 122 R CB -3.126 27.193 30.300 0.032 0.000 1.253 122 R HN 0.545 nan 8.270 nan 0.000 0.516 123 T N -2.817 111.774 114.554 0.063 0.000 2.936 123 T HA 0.841 5.191 4.350 0.001 0.000 0.282 123 T C 0.239 174.951 174.700 0.020 0.000 1.003 123 T CA -0.368 61.758 62.100 0.044 0.000 1.005 123 T CB 2.215 71.119 68.868 0.060 0.000 1.097 123 T HN 0.583 nan 8.240 nan 0.000 0.532 124 A N 1.236 124.053 122.820 -0.005 0.000 2.350 124 A HA 0.780 5.101 4.320 0.001 0.000 0.324 124 A C -0.514 177.045 177.584 -0.042 0.000 1.118 124 A CA -1.096 50.930 52.037 -0.018 0.000 0.783 124 A CB 0.675 19.666 19.000 -0.015 0.000 1.236 124 A HN 0.886 nan 8.150 nan 0.000 0.457 125 I N 2.041 122.578 120.570 -0.055 0.000 2.389 125 I HA 0.278 4.448 4.170 0.001 0.000 0.288 125 I C -1.138 174.909 176.117 -0.116 0.000 0.999 125 I CA -0.628 60.623 61.300 -0.081 0.000 1.129 125 I CB 1.874 39.826 38.000 -0.080 0.000 1.288 125 I HN 0.492 nan 8.210 nan 0.000 0.444 126 D N 6.188 126.501 120.400 -0.144 0.000 2.233 126 D HA 0.406 5.047 4.640 0.001 0.000 0.240 126 D C -0.581 175.415 176.300 -0.506 0.000 1.074 126 D CA -0.097 53.675 54.000 -0.380 0.000 0.838 126 D CB 2.486 43.099 40.800 -0.311 0.000 1.124 126 D HN 0.052 nan 8.370 nan 0.000 0.475 127 V N 3.597 123.137 119.914 -0.623 0.000 2.349 127 V HA 0.391 4.511 4.120 0.001 0.000 0.284 127 V C -0.610 175.237 176.094 -0.413 0.000 1.014 127 V CA -0.780 61.291 62.300 -0.383 0.000 0.826 127 V CB 0.271 31.992 31.823 -0.171 0.000 1.009 127 V HN 0.336 nan 8.190 nan 0.000 0.431 128 F N 1.934 121.925 119.950 0.068 0.000 2.426 128 F HA 0.613 5.141 4.527 0.001 0.000 0.348 128 F C 0.677 176.505 175.800 0.046 0.000 1.124 128 F CA -0.455 57.583 58.000 0.063 0.000 1.008 128 F CB 2.107 41.156 39.000 0.081 0.000 1.139 128 F HN 0.287 nan 8.300 nan 0.000 0.452 129 T N 3.438 118.117 114.554 0.209 0.000 2.824 129 T HA 0.340 4.690 4.350 0.001 0.000 0.282 129 T C -0.775 173.947 174.700 0.036 0.000 0.993 129 T CA -0.660 61.505 62.100 0.107 0.000 0.967 129 T CB 1.003 69.934 68.868 0.106 0.000 0.960 129 T HN 0.400 nan 8.240 nan 0.000 0.441 130 E N 3.108 123.311 120.200 0.006 0.000 2.199 130 E HA 0.346 4.697 4.350 0.001 0.000 0.265 130 E C -0.582 175.956 176.600 -0.103 0.000 0.882 130 E CA -0.762 55.607 56.400 -0.051 0.000 0.759 130 E CB 1.830 31.537 29.700 0.013 0.000 1.148 130 E HN 0.427 nan 8.360 nan 0.000 0.412 131 I N 4.633 125.069 120.570 -0.222 0.000 2.337 131 I HA 0.088 4.258 4.170 0.001 0.000 0.291 131 I C 1.487 177.523 176.117 -0.135 0.000 1.046 131 I CA 0.073 61.272 61.300 -0.169 0.000 1.324 131 I CB 0.409 38.269 38.000 -0.234 0.000 1.409 131 I HN 0.514 nan 8.210 nan 0.000 0.494 132 L N 5.136 126.335 121.223 -0.040 0.000 2.354 132 L HA 0.122 4.463 4.340 0.001 0.000 0.212 132 L C 0.451 177.354 176.870 0.054 0.000 1.091 132 L CA 0.543 55.394 54.840 0.018 0.000 0.828 132 L CB -0.077 42.038 42.059 0.092 0.000 0.973 132 L HN 0.595 nan 8.230 nan 0.000 0.461 133 Q N -0.233 119.588 119.800 0.036 0.000 2.268 133 Q HA 0.627 4.967 4.340 0.001 0.000 0.266 133 Q C -1.189 174.828 176.000 0.029 0.000 1.006 133 Q CA -0.319 55.513 55.803 0.049 0.000 0.824 133 Q CB 2.794 31.573 28.738 0.068 0.000 1.306 133 Q HN 0.126 nan 8.270 nan 0.000 0.424 134 A N 1.947 124.778 122.820 0.019 0.000 2.285 134 A HA 0.523 4.844 4.320 0.001 0.000 0.310 134 A C -0.812 176.791 177.584 0.031 0.000 1.266 134 A CA -0.351 51.700 52.037 0.022 0.000 0.832 134 A CB 0.487 19.490 19.000 0.004 0.000 1.163 134 A HN 0.745 nan 8.150 nan 0.000 0.499 135 D N 1.497 121.920 120.400 0.040 0.000 2.908 135 D HA 0.511 5.152 4.640 0.001 0.000 0.361 135 D C -0.083 176.241 176.300 0.039 0.000 1.416 135 D CA 1.111 55.135 54.000 0.040 0.000 0.796 135 D CB 0.349 41.177 40.800 0.046 0.000 1.185 135 D HN 1.400 nan 8.370 nan 0.000 0.451 136 A N -0.677 122.161 122.820 0.032 0.000 2.435 136 A HA 0.400 4.720 4.320 0.001 0.000 0.686 136 A C 1.181 178.779 177.584 0.025 0.000 0.138 136 A CA 0.190 52.240 52.037 0.022 0.000 0.024 136 A CB -1.217 17.796 19.000 0.021 0.000 3.974 136 A HN 1.244 nan 8.150 nan 0.000 0.548 137 G N 0.714 109.519 108.800 0.009 0.000 2.136 137 G HA2 0.008 3.968 3.960 0.001 0.000 0.242 137 G HA3 0.008 3.968 3.960 0.001 0.000 0.242 137 G C 1.602 176.510 174.900 0.012 0.000 0.989 137 G CA 1.657 46.755 45.100 -0.003 0.000 0.682 137 G HN 2.591 nan 8.290 nan 0.000 0.522 138 S N 0.429 116.161 115.700 0.053 0.000 2.423 138 S HA -0.110 4.361 4.470 0.001 0.000 0.231 138 S C 2.300 177.016 174.600 0.194 0.000 1.014 138 S CA 1.355 59.628 58.200 0.122 0.000 0.965 138 S CB -0.322 62.975 63.200 0.161 0.000 0.785 138 S HN 1.025 nan 8.310 nan 0.000 0.495 139 R N 1.411 121.948 120.500 0.063 0.000 2.105 139 R HA 0.007 4.347 4.340 0.001 0.000 0.239 139 R C 2.091 178.358 176.300 -0.054 0.000 1.135 139 R CA 1.615 57.655 56.100 -0.099 0.000 0.967 139 R CB -0.856 29.269 30.300 -0.290 0.000 0.861 139 R HN 0.442 nan 8.270 nan 0.000 0.442 140 L N 0.886 122.067 121.223 -0.071 0.000 2.095 140 L HA -0.042 4.299 4.340 0.001 0.000 0.204 140 L C 2.565 179.323 176.870 -0.187 0.000 1.080 140 L CA 0.490 55.261 54.840 -0.115 0.000 0.759 140 L CB -0.246 41.745 42.059 -0.112 0.000 0.914 140 L HN -0.008 nan 8.230 nan 0.000 0.439 141 V N -0.702 119.118 119.914 -0.157 0.000 2.407 141 V HA -0.285 3.835 4.120 0.001 0.000 0.248 141 V C 2.749 178.750 176.094 -0.155 0.000 1.055 141 V CA 2.001 64.150 62.300 -0.252 0.000 1.049 141 V CB -0.351 31.461 31.823 -0.018 0.000 0.662 141 V HN 0.529 nan 8.190 nan 0.000 0.455 142 S N 0.012 115.713 115.700 0.003 0.000 2.356 142 S HA -0.192 4.279 4.470 0.001 0.000 0.223 142 S C 2.010 176.622 174.600 0.019 0.000 1.032 142 S CA 1.855 60.100 58.200 0.074 0.000 1.005 142 S CB -0.362 62.998 63.200 0.267 0.000 0.867 142 S HN 0.396 nan 8.310 nan 0.000 0.449 143 L N 1.548 122.758 121.223 -0.022 0.000 2.012 143 L HA 0.040 4.381 4.340 0.001 0.000 0.210 143 L C 2.434 179.258 176.870 -0.076 0.000 1.073 143 L CA 2.145 56.959 54.840 -0.043 0.000 0.748 143 L CB -0.794 41.228 42.059 -0.062 0.000 0.891 143 L HN 0.423 nan 8.230 nan 0.000 0.431 144 M N -1.299 118.185 119.600 -0.193 0.000 2.175 144 M HA -0.120 4.361 4.480 0.001 0.000 0.264 144 M C 2.236 178.499 176.300 -0.062 0.000 1.063 144 M CA 1.491 56.656 55.300 -0.225 0.000 1.119 144 M CB -0.510 31.705 32.600 -0.640 0.000 1.377 144 M HN 0.434 nan 8.290 nan 0.000 0.415 145 A N 0.542 123.336 122.820 -0.044 0.000 1.933 145 A HA -0.039 4.282 4.320 0.001 0.000 0.218 145 A C 2.372 180.002 177.584 0.076 0.000 1.175 145 A CA 1.836 53.945 52.037 0.120 0.000 0.628 145 A CB -0.823 18.258 19.000 0.135 0.000 0.814 145 A HN 0.478 nan 8.150 nan 0.000 0.444 146 A N -0.815 122.027 122.820 0.038 0.000 1.858 146 A HA -0.121 4.199 4.320 0.001 0.000 0.216 146 A C 2.479 180.078 177.584 0.026 0.000 1.190 146 A CA 2.185 54.237 52.037 0.025 0.000 0.617 146 A CB -1.162 17.847 19.000 0.015 0.000 0.827 146 A HN 0.525 nan 8.150 nan 0.000 0.443 147 S N -0.410 115.308 115.700 0.029 0.000 2.359 147 S HA -0.179 4.291 4.470 0.001 0.000 0.223 147 S C 1.946 176.584 174.600 0.064 0.000 1.039 147 S CA 1.815 60.043 58.200 0.046 0.000 1.042 147 S CB -0.559 62.674 63.200 0.054 0.000 0.915 147 S HN 0.461 nan 8.310 nan 0.000 0.439 148 L N 0.991 122.268 121.223 0.090 0.000 2.046 148 L HA -0.088 4.252 4.340 0.001 0.000 0.208 148 L C 2.870 179.779 176.870 0.065 0.000 1.077 148 L CA 1.240 56.139 54.840 0.099 0.000 0.747 148 L CB -0.659 41.490 42.059 0.149 0.000 0.896 148 L HN 0.402 nan 8.230 nan 0.000 0.432 149 A N 0.067 122.918 122.820 0.051 0.000 1.933 149 A HA -0.159 4.161 4.320 0.001 0.000 0.218 149 A C 2.263 179.847 177.584 -0.000 0.000 1.175 149 A CA 1.471 53.519 52.037 0.018 0.000 0.628 149 A CB -0.647 18.358 19.000 0.009 0.000 0.814 149 A HN 0.352 nan 8.150 nan 0.000 0.444 150 L N -0.853 120.374 121.223 0.007 0.000 2.027 150 L HA -0.162 4.179 4.340 0.001 0.000 0.206 150 L C 3.114 179.995 176.870 0.018 0.000 1.074 150 L CA 1.098 55.938 54.840 0.001 0.000 0.745 150 L CB -0.551 41.513 42.059 0.008 0.000 0.898 150 L HN 0.408 nan 8.230 nan 0.000 0.433 151 A N -0.092 122.750 122.820 0.038 0.000 1.908 151 A HA -0.316 4.004 4.320 0.001 0.000 0.218 151 A C 1.973 179.585 177.584 0.047 0.000 1.181 151 A CA 2.250 54.315 52.037 0.048 0.000 0.627 151 A CB -0.773 18.263 19.000 0.061 0.000 0.818 151 A HN 0.470 nan 8.150 nan 0.000 0.445 152 D N -0.369 120.057 120.400 0.042 0.000 2.178 152 D HA -0.004 4.636 4.640 0.001 0.000 0.201 152 D C 1.725 178.037 176.300 0.020 0.000 0.980 152 D CA 1.333 55.357 54.000 0.039 0.000 0.842 152 D CB -0.135 40.679 40.800 0.023 0.000 0.948 152 D HN 0.365 nan 8.370 nan 0.000 0.472 153 A N -0.944 121.875 122.820 -0.002 0.000 2.238 153 A HA 0.435 4.756 4.320 0.001 0.000 0.208 153 A C 1.839 179.418 177.584 -0.007 0.000 1.177 153 A CA 0.890 52.913 52.037 -0.024 0.000 0.804 153 A CB -0.473 18.493 19.000 -0.057 0.000 0.823 153 A HN 0.428 nan 8.150 nan 0.000 0.482 154 G N -0.721 108.090 108.800 0.017 0.000 2.143 154 G HA2 -0.230 3.730 3.960 0.001 0.000 0.248 154 G HA3 -0.230 3.730 3.960 0.001 0.000 0.248 154 G C 0.077 175.004 174.900 0.044 0.000 0.991 154 G CA 0.285 45.404 45.100 0.031 0.000 0.689 154 G HN 0.480 nan 8.290 nan 0.000 0.522 155 I N 1.901 122.489 120.570 0.031 0.000 2.379 155 I HA 0.224 4.395 4.170 0.001 0.000 0.290 155 I C -1.693 174.483 176.117 0.099 0.000 1.063 155 I CA -2.072 59.263 61.300 0.057 0.000 1.351 155 I CB 1.007 39.007 38.000 -0.001 0.000 1.410 155 I HN -0.122 nan 8.210 nan 0.000 0.505 156 P HA 0.112 nan 4.420 nan 0.000 0.262 156 P C -0.785 176.571 177.300 0.093 0.000 1.182 156 P CA 0.486 63.654 63.100 0.113 0.000 0.761 156 P CB 0.419 32.189 31.700 0.117 0.000 0.795 157 M N 2.258 121.899 119.600 0.068 0.000 2.446 157 M HA 0.342 4.822 4.480 0.001 0.000 0.294 157 M C 1.329 177.660 176.300 0.052 0.000 1.158 157 M CA -0.795 54.540 55.300 0.060 0.000 0.899 157 M CB 2.802 35.438 32.600 0.060 0.000 1.687 157 M HN 0.200 nan 8.290 nan 0.000 0.455 158 R N 0.638 121.165 120.500 0.044 0.000 2.140 158 R HA -0.163 4.177 4.340 0.001 0.000 0.250 158 R C -0.010 176.322 176.300 0.054 0.000 1.150 158 R CA 1.809 57.933 56.100 0.039 0.000 0.966 158 R CB 0.104 30.422 30.300 0.029 0.000 0.869 158 R HN 0.650 nan 8.270 nan 0.000 0.445 159 D N -3.204 117.236 120.400 0.067 0.000 2.742 159 D HA 0.169 4.810 4.640 0.001 0.000 0.262 159 D C -1.301 175.071 176.300 0.120 0.000 1.240 159 D CA -0.544 53.519 54.000 0.105 0.000 0.752 159 D CB 0.692 41.535 40.800 0.072 0.000 1.290 159 D HN -0.137 nan 8.370 nan 0.000 0.420 160 L N 1.050 122.397 121.223 0.208 0.000 2.464 160 L HA 0.442 4.783 4.340 0.001 0.000 0.264 160 L C 0.351 177.312 176.870 0.151 0.000 1.199 160 L CA -0.439 54.528 54.840 0.210 0.000 0.818 160 L CB 0.435 42.679 42.059 0.307 0.000 1.102 160 L HN 0.335 nan 8.230 nan 0.000 0.473 161 I N 1.474 122.107 120.570 0.105 0.000 2.378 161 I HA 0.475 4.645 4.170 0.001 0.000 0.291 161 I C -0.076 176.074 176.117 0.055 0.000 0.992 161 I CA -0.189 61.135 61.300 0.040 0.000 1.154 161 I CB 1.728 39.735 38.000 0.013 0.000 1.315 161 I HN 0.630 nan 8.210 nan 0.000 0.448 162 A N 4.688 127.527 122.820 0.032 0.000 2.350 162 A HA 0.953 5.274 4.320 0.001 0.000 0.324 162 A C -0.283 177.298 177.584 -0.005 0.000 1.118 162 A CA -0.530 51.537 52.037 0.051 0.000 0.783 162 A CB 1.599 20.681 19.000 0.137 0.000 1.236 162 A HN 0.804 nan 8.150 nan 0.000 0.457 163 G N -0.318 108.465 108.800 -0.028 0.000 2.733 163 G HA2 0.718 4.679 3.960 0.001 0.000 0.297 163 G HA3 0.718 4.679 3.960 0.001 0.000 0.297 163 G C -1.112 173.765 174.900 -0.038 0.000 1.422 163 G CA 0.066 45.140 45.100 -0.042 0.000 0.942 163 G HN 1.824 nan 8.290 nan 0.000 0.510 164 V N -1.668 118.226 119.914 -0.033 0.000 3.049 164 V HA 0.933 5.053 4.120 0.001 0.000 0.309 164 V C 0.154 176.212 176.094 -0.060 0.000 1.148 164 V CA -1.095 61.189 62.300 -0.028 0.000 0.990 164 V CB 1.371 33.197 31.823 0.003 0.000 1.039 164 V HN 1.720 nan 8.190 nan 0.000 0.430 165 A N 2.282 125.069 122.820 -0.054 0.000 2.289 165 A HA 0.851 5.171 4.320 0.001 0.000 0.298 165 A C 0.049 177.606 177.584 -0.045 0.000 1.208 165 A CA -0.143 51.850 52.037 -0.072 0.000 0.845 165 A CB 0.811 19.775 19.000 -0.061 0.000 1.125 165 A HN 2.019 nan 8.150 nan 0.000 0.517 166 V N 0.729 120.608 119.914 -0.058 0.000 3.302 166 V HA 1.056 5.176 4.120 0.001 0.000 0.316 166 V C 0.526 176.605 176.094 -0.025 0.000 1.111 166 V CA 0.049 62.333 62.300 -0.026 0.000 1.029 166 V CB 1.124 32.939 31.823 -0.014 0.000 1.170 166 V HN 1.732 nan 8.190 nan 0.000 0.452 167 G N 0.181 108.981 108.800 0.000 0.000 2.428 167 G HA2 0.515 4.475 3.960 0.001 0.000 0.305 167 G HA3 0.515 4.475 3.960 0.001 0.000 0.305 167 G C -1.774 173.142 174.900 0.026 0.000 1.260 167 G CA -0.641 44.465 45.100 0.010 0.000 0.853 167 G HN 0.888 nan 8.290 nan 0.000 0.480 168 K N -0.475 119.945 120.400 0.032 0.000 2.507 168 K HA 0.710 5.031 4.320 0.001 0.000 0.251 168 K C -1.159 175.467 176.600 0.044 0.000 0.943 168 K CA -0.577 55.733 56.287 0.039 0.000 0.794 168 K CB 1.931 34.457 32.500 0.043 0.000 1.188 168 K HN 1.053 nan 8.250 nan 0.000 0.428 169 A N 3.782 126.628 122.820 0.044 0.000 2.411 169 A HA 0.405 4.725 4.320 0.001 0.000 0.285 169 A C -0.944 176.665 177.584 0.041 0.000 1.129 169 A CA -0.477 51.591 52.037 0.051 0.000 0.736 169 A CB 0.624 19.655 19.000 0.051 0.000 1.186 169 A HN 0.915 nan 8.150 nan 0.000 0.445 170 D N 1.932 122.358 120.400 0.043 0.000 2.708 170 D HA -0.197 4.444 4.640 0.001 0.000 0.236 170 D C 1.198 177.515 176.300 0.028 0.000 1.146 170 D CA 2.796 56.815 54.000 0.032 0.000 0.662 170 D CB -1.290 39.522 40.800 0.021 0.000 1.059 170 D HN 2.051 nan 8.370 nan 0.000 0.428 171 G N -2.353 106.466 108.800 0.033 0.000 2.162 171 G HA2 -0.294 3.666 3.960 0.001 0.000 0.260 171 G HA3 -0.294 3.666 3.960 0.001 0.000 0.260 171 G C 0.338 175.256 174.900 0.030 0.000 0.976 171 G CA 0.321 45.440 45.100 0.031 0.000 0.655 171 G HN 0.657 nan 8.290 nan 0.000 0.533 172 V N 2.513 122.445 119.914 0.030 0.000 2.435 172 V HA 0.503 4.623 4.120 0.001 0.000 0.290 172 V C 0.728 176.840 176.094 0.030 0.000 1.030 172 V CA -1.273 61.043 62.300 0.027 0.000 0.881 172 V CB 1.662 33.499 31.823 0.023 0.000 0.983 172 V HN 0.217 nan 8.190 nan 0.000 0.445 173 I N 6.404 126.992 120.570 0.030 0.000 2.517 173 I HA 0.271 4.441 4.170 0.001 0.000 0.285 173 I C 0.132 176.265 176.117 0.026 0.000 1.106 173 I CA 0.443 61.761 61.300 0.030 0.000 1.402 173 I CB 0.133 38.151 38.000 0.031 0.000 1.399 173 I HN 0.557 nan 8.210 nan 0.000 0.535 174 I N 4.828 125.414 120.570 0.025 0.000 2.689 174 I HA 0.591 4.762 4.170 0.001 0.000 0.299 174 I C -0.936 175.194 176.117 0.020 0.000 1.059 174 I CA -1.248 60.066 61.300 0.023 0.000 1.055 174 I CB 2.326 40.342 38.000 0.026 0.000 1.243 174 I HN 0.266 nan 8.210 nan 0.000 0.425 175 L N 4.706 125.942 121.223 0.021 0.000 2.282 175 L HA 0.548 4.889 4.340 0.001 0.000 0.288 175 L C -0.505 176.378 176.870 0.022 0.000 1.033 175 L CA 0.560 55.412 54.840 0.020 0.000 0.807 175 L CB 0.840 42.913 42.059 0.024 0.000 1.209 175 L HN 0.817 nan 8.230 nan 0.000 0.423 176 D N 3.820 124.230 120.400 0.017 0.000 3.515 176 D HA -0.169 4.471 4.640 0.001 0.000 0.247 176 D C -0.976 175.339 176.300 0.025 0.000 1.084 176 D CA 0.555 54.569 54.000 0.023 0.000 1.030 176 D CB -0.471 40.351 40.800 0.037 0.000 0.946 176 D HN 0.515 nan 8.370 nan 0.000 0.420 177 L N 1.994 123.228 121.223 0.018 0.000 2.456 177 L HA 0.195 4.536 4.340 0.001 0.000 0.272 177 L C 1.658 178.548 176.870 0.032 0.000 1.189 177 L CA -0.012 54.843 54.840 0.024 0.000 0.846 177 L CB 0.214 42.283 42.059 0.017 0.000 1.111 177 L HN 0.328 nan 8.230 nan 0.000 0.475 178 N N 1.323 120.048 118.700 0.042 0.000 2.297 178 N HA -0.073 4.667 4.740 0.001 0.000 0.232 178 N C 0.968 176.508 175.510 0.050 0.000 1.311 178 N CA -0.229 52.851 53.050 0.049 0.000 0.897 178 N CB 0.934 39.458 38.487 0.061 0.000 1.137 178 N HN 0.633 nan 8.380 nan 0.000 0.449 179 E N 0.178 120.410 120.200 0.053 0.000 2.077 179 E HA -0.179 4.171 4.350 0.001 0.000 0.193 179 E C 1.128 177.777 176.600 0.081 0.000 0.989 179 E CA 1.273 57.702 56.400 0.049 0.000 0.800 179 E CB 0.113 29.841 29.700 0.047 0.000 0.746 179 E HN 0.582 nan 8.360 nan 0.000 0.452 180 T N 0.778 115.410 114.554 0.131 0.000 2.720 180 T HA -0.174 4.176 4.350 0.001 0.000 0.268 180 T C 1.545 176.398 174.700 0.256 0.000 1.037 180 T CA 1.646 63.895 62.100 0.249 0.000 1.144 180 T CB -0.204 68.776 68.868 0.187 0.000 0.864 180 T HN 0.284 nan 8.240 nan 0.000 0.444 181 E N 0.814 121.100 120.200 0.144 0.000 2.072 181 E HA 0.065 4.416 4.350 0.001 0.000 0.190 181 E C 2.569 179.218 176.600 0.081 0.000 0.982 181 E CA 0.802 57.272 56.400 0.116 0.000 0.803 181 E CB -0.209 29.535 29.700 0.073 0.000 0.755 181 E HN 0.462 nan 8.360 nan 0.000 0.453 182 A N 1.148 123.993 122.820 0.043 0.000 1.902 182 A HA -0.209 4.112 4.320 0.001 0.000 0.217 182 A C 2.131 179.687 177.584 -0.047 0.000 1.181 182 A CA 1.507 53.542 52.037 -0.003 0.000 0.623 182 A CB -0.451 18.541 19.000 -0.013 0.000 0.818 182 A HN 0.261 nan 8.150 nan 0.000 0.443 183 M N -2.210 117.341 119.600 -0.081 0.000 2.123 183 M HA -0.106 4.374 4.480 0.001 0.000 0.263 183 M C 1.635 177.703 176.300 -0.387 0.000 1.069 183 M CA 1.717 56.839 55.300 -0.296 0.000 1.133 183 M CB -0.060 32.290 32.600 -0.416 0.000 1.356 183 M HN 0.575 nan 8.290 nan 0.000 0.415 184 W N 0.233 121.534 121.300 0.001 0.000 3.107 184 W HA 0.341 5.002 4.660 0.003 0.000 0.293 184 W C 1.282 177.802 176.519 0.002 0.000 1.239 184 W CA -0.220 57.126 57.345 0.002 0.000 1.653 184 W CB -0.256 29.206 29.460 0.003 0.000 1.068 184 W HN 0.209 nan 8.180 nan 0.000 0.615 185 G N 0.825 109.734 108.800 0.182 0.000 2.653 185 G HA2 0.099 4.059 3.960 0.001 0.000 0.265 185 G HA3 0.099 4.059 3.960 0.001 0.000 0.265 185 G C 0.273 175.219 174.900 0.078 0.000 1.237 185 G CA -0.159 45.011 45.100 0.116 0.000 0.946 185 G HN 0.145 nan 8.290 nan 0.000 0.522 186 E N -0.671 119.565 120.200 0.060 0.000 2.340 186 E HA 0.409 4.760 4.350 0.001 0.000 0.194 186 E C 0.832 177.448 176.600 0.027 0.000 0.996 186 E CA 0.791 57.218 56.400 0.044 0.000 0.869 186 E CB 0.682 30.409 29.700 0.045 0.000 0.835 186 E HN 0.571 nan 8.360 nan 0.000 0.493 187 A N 0.639 123.474 122.820 0.025 0.000 2.547 187 A HA 0.567 4.888 4.320 0.001 0.000 0.297 187 A C -1.820 175.765 177.584 0.003 0.000 1.056 187 A CA -0.746 51.300 52.037 0.015 0.000 0.688 187 A CB 1.571 20.589 19.000 0.030 0.000 1.282 187 A HN -0.051 nan 8.150 nan 0.000 0.400 188 D N 1.579 121.969 120.400 -0.018 0.000 2.575 188 D HA 0.463 5.103 4.640 0.001 0.000 0.250 188 D C -1.206 175.053 176.300 -0.069 0.000 1.279 188 D CA 0.045 54.023 54.000 -0.037 0.000 0.925 188 D CB 1.160 41.935 40.800 -0.040 0.000 1.261 188 D HN 0.494 nan 8.370 nan 0.000 0.567 189 M N 5.783 125.325 119.600 -0.096 0.000 1.998 189 M HA 0.367 4.847 4.480 0.001 0.000 0.289 189 M C -2.723 173.428 176.300 -0.249 0.000 0.886 189 M CA -1.788 53.401 55.300 -0.184 0.000 0.853 189 M CB 1.915 34.408 32.600 -0.180 0.000 1.462 189 M HN 0.038 nan 8.290 nan 0.000 0.375 190 P HA 0.274 nan 4.420 nan 0.000 0.276 190 P C -1.141 175.949 177.300 -0.350 0.000 1.235 190 P CA 0.240 63.203 63.100 -0.228 0.000 0.772 190 P CB 0.708 32.308 31.700 -0.167 0.000 0.871 191 I N 2.179 122.581 120.570 -0.281 0.000 2.582 191 I HA 0.664 4.834 4.170 0.001 0.000 0.292 191 I C -0.264 175.804 176.117 -0.082 0.000 1.066 191 I CA -0.948 60.198 61.300 -0.256 0.000 1.053 191 I CB 2.377 40.219 38.000 -0.263 0.000 1.241 191 I HN 0.297 nan 8.210 nan 0.000 0.421 192 A N 7.497 130.305 122.820 -0.020 0.000 2.414 192 A HA 1.002 5.323 4.320 0.001 0.000 0.306 192 A C -0.678 176.926 177.584 0.034 0.000 1.054 192 A CA -0.586 51.448 52.037 -0.006 0.000 0.724 192 A CB 1.851 20.833 19.000 -0.029 0.000 1.267 192 A HN 0.768 nan 8.150 nan 0.000 0.418 193 M N 0.589 120.192 119.600 0.006 0.000 2.618 193 M HA 0.598 5.079 4.480 0.001 0.000 0.281 193 M C -1.050 175.208 176.300 -0.070 0.000 1.267 193 M CA -0.643 54.653 55.300 -0.006 0.000 0.845 193 M CB 1.922 34.529 32.600 0.011 0.000 1.732 193 M HN 0.472 nan 8.290 nan 0.000 0.461 194 M N 1.838 121.395 119.600 -0.072 0.000 2.319 194 M HA 0.244 4.725 4.480 0.001 0.000 0.343 194 M C -2.029 174.140 176.300 -0.219 0.000 1.364 194 M CA -1.513 53.713 55.300 -0.123 0.000 1.292 194 M CB 0.295 32.866 32.600 -0.049 0.000 1.432 194 M HN 0.404 nan 8.290 nan 0.000 0.448 195 P HA -0.076 nan 4.420 nan 0.000 0.216 195 P C 1.092 178.203 177.300 -0.316 0.000 1.153 195 P CA 1.215 64.030 63.100 -0.476 0.000 0.848 195 P CB 0.255 31.427 31.700 -0.880 0.000 0.787 196 S N -0.768 114.752 115.700 -0.300 0.000 2.442 196 S HA -0.020 4.451 4.470 0.001 0.000 0.236 196 S C 1.531 176.113 174.600 -0.030 0.000 1.007 196 S CA 0.929 59.107 58.200 -0.038 0.000 0.965 196 S CB -0.798 62.471 63.200 0.114 0.000 0.773 196 S HN 0.146 nan 8.310 nan 0.000 0.504 197 L N 1.195 122.386 121.223 -0.053 0.000 2.607 197 L HA 0.269 4.609 4.340 0.001 0.000 0.228 197 L C 0.976 177.827 176.870 -0.032 0.000 1.123 197 L CA 0.045 54.869 54.840 -0.028 0.000 0.890 197 L CB -0.573 41.476 42.059 -0.017 0.000 1.103 197 L HN 0.435 nan 8.230 nan 0.000 0.468 198 N N 0.733 119.402 118.700 -0.052 0.000 2.782 198 N HA -0.177 4.563 4.740 0.001 0.000 0.251 198 N C -0.292 175.205 175.510 -0.021 0.000 1.101 198 N CA 0.165 53.189 53.050 -0.043 0.000 0.764 198 N CB -0.095 38.371 38.487 -0.036 0.000 1.122 198 N HN 0.319 nan 8.380 nan 0.000 0.561 199 Q N 1.025 120.815 119.800 -0.017 0.000 2.322 199 Q HA 0.393 4.734 4.340 0.001 0.000 0.265 199 Q C -0.294 175.725 176.000 0.033 0.000 0.985 199 Q CA -0.518 55.290 55.803 0.009 0.000 0.849 199 Q CB 2.335 31.074 28.738 0.002 0.000 1.274 199 Q HN 0.147 nan 8.270 nan 0.000 0.449 200 V N 2.051 122.010 119.914 0.076 0.000 2.546 200 V HA 0.234 4.355 4.120 0.001 0.000 0.284 200 V C 0.961 177.106 176.094 0.085 0.000 1.050 200 V CA 0.177 62.551 62.300 0.123 0.000 0.981 200 V CB 1.438 33.393 31.823 0.219 0.000 0.990 200 V HN 0.875 nan 8.190 nan 0.000 0.474 201 T N 3.473 118.075 114.554 0.081 0.000 3.075 201 T HA 0.336 4.686 4.350 0.001 0.000 0.251 201 T C -0.045 174.683 174.700 0.047 0.000 0.979 201 T CA 0.147 62.274 62.100 0.045 0.000 1.033 201 T CB 0.201 69.083 68.868 0.023 0.000 1.104 201 T HN 0.381 nan 8.240 nan 0.000 0.473 202 L N 1.226 122.484 121.223 0.058 0.000 2.410 202 L HA 0.720 5.060 4.340 0.001 0.000 0.270 202 L C -2.043 174.887 176.870 0.101 0.000 0.983 202 L CA -0.990 53.877 54.840 0.045 0.000 0.822 202 L CB 2.154 44.201 42.059 -0.020 0.000 1.285 202 L HN 0.194 nan 8.230 nan 0.000 0.409 203 F N 3.931 123.848 119.950 -0.055 0.000 2.915 203 F HA 0.450 4.977 4.527 0.001 0.000 0.350 203 F C -1.073 174.683 175.800 -0.074 0.000 1.248 203 F CA -0.138 57.817 58.000 -0.075 0.000 1.084 203 F CB 1.439 40.386 39.000 -0.088 0.000 1.391 203 F HN 0.464 nan 8.300 nan 0.000 0.548 204 Q N 5.204 124.910 119.800 -0.156 0.000 2.389 204 Q HA 0.678 5.018 4.340 0.001 0.000 0.277 204 Q C -1.961 173.950 176.000 -0.147 0.000 1.082 204 Q CA -1.358 54.405 55.803 -0.066 0.000 0.810 204 Q CB 3.564 32.254 28.738 -0.080 0.000 1.374 204 Q HN 0.591 nan 8.270 nan 0.000 0.422 205 L N 2.255 123.451 121.223 -0.045 0.000 2.409 205 L HA 0.551 4.892 4.340 0.001 0.000 0.272 205 L C -1.750 175.097 176.870 -0.039 0.000 0.980 205 L CA -0.249 54.562 54.840 -0.047 0.000 0.826 205 L CB 1.753 43.820 42.059 0.014 0.000 1.268 205 L HN 0.772 nan 8.230 nan 0.000 0.407 206 N N 3.699 122.371 118.700 -0.047 0.000 2.321 206 N HA 0.930 5.671 4.740 0.001 0.000 0.299 206 N C 0.079 175.571 175.510 -0.030 0.000 1.048 206 N CA 0.148 53.173 53.050 -0.040 0.000 0.836 206 N CB 2.192 40.649 38.487 -0.050 0.000 1.269 206 N HN 1.040 nan 8.380 nan 0.000 0.486 207 G N 0.168 108.953 108.800 -0.024 0.000 2.545 207 G HA2 0.181 4.141 3.960 0.001 0.000 0.211 207 G HA3 0.181 4.141 3.960 0.001 0.000 0.211 207 G C -0.968 173.928 174.900 -0.006 0.000 1.167 207 G CA -0.185 44.907 45.100 -0.013 0.000 1.151 207 G HN 1.595 nan 8.290 nan 0.000 0.581 208 S N -0.636 115.068 115.700 0.007 0.000 2.563 208 S HA 0.718 5.188 4.470 0.001 0.000 0.279 208 S C -0.898 173.719 174.600 0.029 0.000 1.155 208 S CA 0.208 58.415 58.200 0.011 0.000 0.928 208 S CB 0.879 64.084 63.200 0.009 0.000 1.107 208 S HN 1.028 nan 8.310 nan 0.000 0.462 209 M N 2.915 122.537 119.600 0.036 0.000 2.465 209 M HA 0.322 4.802 4.480 0.001 0.000 0.284 209 M C -0.263 176.074 176.300 0.062 0.000 1.212 209 M CA -0.699 54.641 55.300 0.066 0.000 0.910 209 M CB 2.535 35.206 32.600 0.118 0.000 1.725 209 M HN 0.821 nan 8.290 nan 0.000 0.477 210 T N -1.744 112.854 114.554 0.073 0.000 2.860 210 T HA 0.284 4.634 4.350 0.001 0.000 0.299 210 T C -2.182 172.590 174.700 0.121 0.000 1.045 210 T CA -1.204 60.938 62.100 0.070 0.000 1.071 210 T CB 0.481 69.386 68.868 0.063 0.000 0.985 210 T HN 0.352 nan 8.240 nan 0.000 0.537 211 P HA -0.103 nan 4.420 nan 0.000 0.216 211 P C 1.103 178.563 177.300 0.267 0.000 1.153 211 P CA 1.073 64.286 63.100 0.188 0.000 0.858 211 P CB 0.010 31.776 31.700 0.109 0.000 0.789 212 D N -0.523 119.973 120.400 0.160 0.000 2.097 212 D HA -0.154 4.487 4.640 0.001 0.000 0.195 212 D C 1.920 178.296 176.300 0.126 0.000 0.989 212 D CA 1.127 55.203 54.000 0.127 0.000 0.827 212 D CB -0.535 40.313 40.800 0.081 0.000 0.966 212 D HN 0.320 nan 8.370 nan 0.000 0.456 213 E N -0.165 120.112 120.200 0.129 0.000 2.085 213 E HA -0.183 4.168 4.350 0.001 0.000 0.194 213 E C 1.967 178.660 176.600 0.156 0.000 0.994 213 E CA 0.562 57.033 56.400 0.117 0.000 0.801 213 E CB -0.287 29.476 29.700 0.105 0.000 0.743 213 E HN 0.266 nan 8.360 nan 0.000 0.453 214 F N 1.826 121.819 119.950 0.071 0.000 2.087 214 F HA -0.251 4.276 4.527 0.001 0.000 0.299 214 F C 2.193 178.096 175.800 0.172 0.000 1.100 214 F CA 1.738 59.796 58.000 0.096 0.000 1.226 214 F CB -0.058 38.990 39.000 0.081 0.000 0.983 214 F HN -0.214 nan 8.300 nan 0.000 0.479 215 R N -0.286 120.150 120.500 -0.106 0.000 2.093 215 R HA -0.080 4.261 4.340 0.001 0.000 0.224 215 R C 2.364 178.634 176.300 -0.050 0.000 1.101 215 R CA 1.344 57.347 56.100 -0.162 0.000 0.979 215 R CB -0.283 30.018 30.300 0.002 0.000 0.877 215 R HN 0.459 nan 8.270 nan 0.000 0.441 216 Q N -0.289 119.512 119.800 0.002 0.000 2.061 216 Q HA -0.151 4.190 4.340 0.001 0.000 0.204 216 Q C 2.113 178.123 176.000 0.017 0.000 0.984 216 Q CA 1.830 57.640 55.803 0.011 0.000 0.846 216 Q CB -0.114 28.641 28.738 0.028 0.000 0.902 216 Q HN 0.340 nan 8.270 nan 0.000 0.421 217 A N 0.574 123.410 122.820 0.027 0.000 1.873 217 A HA -0.180 4.141 4.320 0.001 0.000 0.215 217 A C 1.870 179.501 177.584 0.077 0.000 1.186 217 A CA 0.931 52.990 52.037 0.037 0.000 0.616 217 A CB -0.765 18.258 19.000 0.038 0.000 0.823 217 A HN 0.409 nan 8.150 nan 0.000 0.442 218 F N 1.440 121.288 119.950 -0.170 0.000 2.091 218 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 218 F C 1.879 177.624 175.800 -0.092 0.000 1.103 218 F CA 1.973 59.882 58.000 -0.152 0.000 1.228 218 F CB -0.953 37.851 39.000 -0.327 0.000 0.984 218 F HN 0.460 nan 8.300 nan 0.000 0.477 219 D N -0.193 120.215 120.400 0.015 0.000 2.117 219 D HA -0.199 4.442 4.640 0.001 0.000 0.197 219 D C 2.228 178.516 176.300 -0.020 0.000 0.987 219 D CA 1.143 55.098 54.000 -0.076 0.000 0.829 219 D CB -0.292 40.464 40.800 -0.073 0.000 0.961 219 D HN 0.245 nan 8.370 nan 0.000 0.460 220 L N 0.233 121.464 121.223 0.014 0.000 2.093 220 L HA 0.063 4.404 4.340 0.001 0.000 0.208 220 L C 2.160 179.048 176.870 0.030 0.000 1.085 220 L CA 1.887 56.738 54.840 0.018 0.000 0.755 220 L CB -0.849 41.223 42.059 0.021 0.000 0.904 220 L HN 0.104 nan 8.230 nan 0.000 0.435 221 A N -1.207 121.647 122.820 0.056 0.000 1.902 221 A HA -0.156 4.165 4.320 0.001 0.000 0.217 221 A C 2.263 179.882 177.584 0.058 0.000 1.181 221 A CA 1.924 53.998 52.037 0.061 0.000 0.623 221 A CB -1.082 17.968 19.000 0.084 0.000 0.818 221 A HN 0.286 nan 8.150 nan 0.000 0.443 222 V N 0.190 120.135 119.914 0.052 0.000 2.407 222 V HA -0.290 3.831 4.120 0.001 0.000 0.248 222 V C 2.445 178.544 176.094 0.009 0.000 1.055 222 V CA 2.390 64.696 62.300 0.011 0.000 1.049 222 V CB -0.659 31.129 31.823 -0.059 0.000 0.662 222 V HN 0.571 nan 8.190 nan 0.000 0.455 223 K N 0.145 120.550 120.400 0.009 0.000 2.025 223 K HA -0.072 4.248 4.320 0.001 0.000 0.207 223 K C 2.303 178.923 176.600 0.034 0.000 1.049 223 K CA 1.431 57.728 56.287 0.017 0.000 0.933 223 K CB -0.656 31.851 32.500 0.011 0.000 0.714 223 K HN 0.536 nan 8.250 nan 0.000 0.438 224 G N 1.693 110.515 108.800 0.037 0.000 2.421 224 G HA2 -0.231 3.729 3.960 0.001 0.000 0.216 224 G HA3 -0.231 3.729 3.960 0.001 0.000 0.216 224 G C 1.543 176.482 174.900 0.065 0.000 1.171 224 G CA 0.673 45.802 45.100 0.049 0.000 0.775 224 G HN 0.123 nan 8.290 nan 0.000 0.543 225 I N 1.205 121.808 120.570 0.056 0.000 2.194 225 I HA -0.232 3.938 4.170 0.001 0.000 0.246 225 I C 2.448 178.625 176.117 0.099 0.000 1.093 225 I CA 1.041 62.379 61.300 0.063 0.000 1.355 225 I CB -0.175 37.843 38.000 0.029 0.000 1.046 225 I HN 0.086 nan 8.210 nan 0.000 0.413 226 N N 0.741 119.492 118.700 0.086 0.000 2.244 226 N HA -0.087 4.654 4.740 0.001 0.000 0.183 226 N C 1.851 177.456 175.510 0.160 0.000 1.016 226 N CA 1.244 54.375 53.050 0.135 0.000 0.866 226 N CB -0.272 38.268 38.487 0.087 0.000 0.980 226 N HN 0.359 nan 8.380 nan 0.000 0.430 227 I N 0.736 121.373 120.570 0.111 0.000 2.179 227 I HA -0.202 3.968 4.170 0.001 0.000 0.242 227 I C 1.882 178.071 176.117 0.119 0.000 1.088 227 I CA 0.893 62.250 61.300 0.095 0.000 1.357 227 I CB -0.152 37.890 38.000 0.070 0.000 1.051 227 I HN 0.020 nan 8.210 nan 0.000 0.409 228 I N -0.569 120.091 120.570 0.150 0.000 2.252 228 I HA -0.328 3.842 4.170 0.001 0.000 0.245 228 I C 2.573 178.828 176.117 0.229 0.000 1.102 228 I CA 1.357 62.772 61.300 0.192 0.000 1.385 228 I CB -0.519 37.607 38.000 0.211 0.000 1.064 228 I HN 0.192 nan 8.210 nan 0.000 0.414 229 Y N 2.368 122.717 120.300 0.082 0.000 2.151 229 Y HA -0.376 4.174 4.550 0.000 0.000 0.284 229 Y C 2.711 178.647 175.900 0.061 0.000 1.166 229 Y CA 1.844 59.987 58.100 0.070 0.000 1.163 229 Y CB -1.207 37.283 38.460 0.050 0.000 0.974 229 Y HN 0.304 nan 8.280 nan 0.000 0.511 230 N N 0.344 119.062 118.700 0.029 0.000 2.166 230 N HA -0.147 4.593 4.740 0.001 0.000 0.186 230 N C 1.936 177.413 175.510 -0.056 0.000 1.019 230 N CA 1.803 54.810 53.050 -0.073 0.000 0.856 230 N CB -0.975 37.511 38.487 -0.001 0.000 0.993 230 N HN 0.482 nan 8.380 nan 0.000 0.426 231 L N -0.072 121.154 121.223 0.004 0.000 2.156 231 L HA -0.066 4.275 4.340 0.001 0.000 0.208 231 L C 2.474 179.341 176.870 -0.005 0.000 1.095 231 L CA 0.977 55.815 54.840 -0.003 0.000 0.770 231 L CB -0.306 41.760 42.059 0.011 0.000 0.914 231 L HN 0.468 nan 8.230 nan 0.000 0.439 232 E N 0.277 120.500 120.200 0.039 0.000 2.031 232 E HA -0.222 4.128 4.350 0.001 0.000 0.193 232 E C 2.340 178.931 176.600 -0.015 0.000 0.994 232 E CA 1.164 57.602 56.400 0.063 0.000 0.800 232 E CB -0.070 29.716 29.700 0.145 0.000 0.752 232 E HN 0.408 nan 8.360 nan 0.000 0.447 233 R N 0.432 120.864 120.500 -0.113 0.000 2.083 233 R HA -0.178 4.163 4.340 0.001 0.000 0.237 233 R C 2.713 178.974 176.300 -0.064 0.000 1.137 233 R CA 1.923 57.943 56.100 -0.134 0.000 0.951 233 R CB -0.575 29.568 30.300 -0.261 0.000 0.851 233 R HN 0.275 nan 8.270 nan 0.000 0.434 234 E N 0.956 121.120 120.200 -0.060 0.000 2.110 234 E HA -0.096 4.254 4.350 0.001 0.000 0.193 234 E C 1.950 178.537 176.600 -0.022 0.000 0.988 234 E CA 1.312 57.692 56.400 -0.035 0.000 0.804 234 E CB -0.590 29.090 29.700 -0.035 0.000 0.745 234 E HN 0.538 nan 8.360 nan 0.000 0.458 235 A N -0.027 122.778 122.820 -0.025 0.000 1.898 235 A HA 0.117 4.438 4.320 0.001 0.000 0.216 235 A C 2.344 179.927 177.584 -0.003 0.000 1.181 235 A CA 1.513 53.535 52.037 -0.026 0.000 0.620 235 A CB -0.242 18.734 19.000 -0.041 0.000 0.819 235 A HN 0.406 nan 8.150 nan 0.000 0.442 236 L N -0.025 121.210 121.223 0.021 0.000 2.083 236 L HA -0.105 4.235 4.340 0.001 0.000 0.209 236 L C 2.184 179.118 176.870 0.107 0.000 1.083 236 L CA 1.882 56.758 54.840 0.060 0.000 0.752 236 L CB -0.743 41.353 42.059 0.060 0.000 0.899 236 L HN 0.376 nan 8.230 nan 0.000 0.433 237 K N -1.019 119.427 120.400 0.077 0.000 2.366 237 K HA -0.032 4.288 4.320 0.001 0.000 0.198 237 K C 2.109 178.762 176.600 0.088 0.000 1.044 237 K CA 0.972 57.328 56.287 0.115 0.000 0.973 237 K CB -0.022 32.510 32.500 0.054 0.000 0.767 237 K HN 0.412 nan 8.250 nan 0.000 0.475 238 S N 2.083 117.795 115.700 0.020 0.000 2.399 238 S HA -0.222 4.249 4.470 0.001 0.000 0.231 238 S C 1.899 176.461 174.600 -0.065 0.000 1.022 238 S CA 1.421 59.609 58.200 -0.020 0.000 0.983 238 S CB -0.289 62.889 63.200 -0.037 0.000 0.803 238 S HN 0.413 nan 8.310 nan 0.000 0.480 239 K N -0.057 120.250 120.400 -0.155 0.000 2.432 239 K HA 0.065 4.386 4.320 0.001 0.000 0.196 239 K C 1.179 177.535 176.600 -0.406 0.000 1.038 239 K CA 0.719 56.816 56.287 -0.316 0.000 0.986 239 K CB -0.321 31.902 32.500 -0.462 0.000 0.782 239 K HN 0.539 nan 8.250 nan 0.000 0.485 240 Y N 0.166 120.459 120.300 -0.010 0.000 2.558 240 Y HA 0.271 4.822 4.550 0.001 0.000 0.273 240 Y C 1.395 177.290 175.900 -0.009 0.000 1.100 240 Y CA -0.197 57.898 58.100 -0.008 0.000 1.276 240 Y CB 0.683 39.139 38.460 -0.007 0.000 1.196 240 Y HN 0.032 nan 8.280 nan 0.000 0.527 241 V N 0.000 119.990 119.914 0.126 0.000 2.409 241 V HA 0.000 4.121 4.120 0.001 0.000 0.244 241 V CA 0.000 62.340 62.300 0.067 0.000 1.235 241 V CB 0.000 31.856 31.823 0.055 0.000 1.184 241 V HN 0.000 nan 8.190 nan 0.000 0.556