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 3mug_1_A DATA FIRST_RESID 2 DATA SEQUENCE SALTQPASXV SGSPGQTITI ScNGTVGGFD SVSWYQQSPG KAPKVMVFDV DATA SEQUENCE SHRPSGISNR FSGSKSGNTA SLTISGLHIE DEGDYFcSSL TDRHRIFGGG DATA SEQUENCE TKVTLGQPKA APSVTLFPPS SEELQANKAT LVcLISDFYP GAVTVAWKAD DATA SEQUENCE SSPVKAGVET TTPSKQSXNN KYAASSYLSL TPEQWKSHKS YScQVTHEGX DATA SEQUENCE XSTVEKTVAP T 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.641 174.600 0.068 0.000 1.055 2 S CA 0.000 58.233 58.200 0.055 0.000 1.107 2 S CB 0.000 63.231 63.200 0.051 0.000 0.593 3 A N 2.625 125.486 122.820 0.067 0.000 2.577 3 A HA 0.671 4.991 4.320 -0.000 0.000 0.297 3 A C -1.454 176.174 177.584 0.074 0.000 1.060 3 A CA -0.680 51.408 52.037 0.084 0.000 0.697 3 A CB 0.764 19.820 19.000 0.093 0.000 1.281 3 A HN 0.763 nan 8.150 nan 0.000 0.402 4 L N 1.148 122.416 121.223 0.077 0.000 2.452 4 L HA 0.396 4.736 4.340 -0.000 0.000 0.267 4 L C 0.416 177.330 176.870 0.073 0.000 1.188 4 L CA -0.142 54.733 54.840 0.058 0.000 0.821 4 L CB 0.802 42.877 42.059 0.027 0.000 1.102 4 L HN 0.735 nan 8.230 nan 0.000 0.470 5 T N 1.971 116.564 114.554 0.065 0.000 2.749 5 T HA 0.422 4.772 4.350 -0.000 0.000 0.287 5 T C -0.306 174.443 174.700 0.083 0.000 0.970 5 T CA -0.615 61.527 62.100 0.070 0.000 0.980 5 T CB 1.161 70.063 68.868 0.056 0.000 0.924 5 T HN 0.477 nan 8.240 nan 0.000 0.456 6 Q N 2.464 122.318 119.800 0.091 0.000 2.413 6 Q HA 0.451 4.791 4.340 -0.000 0.000 0.276 6 Q C -2.475 173.568 176.000 0.073 0.000 1.099 6 Q CA -2.342 53.524 55.803 0.106 0.000 0.814 6 Q CB 2.118 30.934 28.738 0.130 0.000 1.379 6 Q HN 0.415 nan 8.270 nan 0.000 0.436 7 P HA 0.046 nan 4.420 nan 0.000 0.271 7 P C -0.441 176.869 177.300 0.018 0.000 1.218 7 P CA 0.140 63.256 63.100 0.026 0.000 0.780 7 P CB 0.996 32.702 31.700 0.010 0.000 0.901 8 A N 2.047 124.869 122.820 0.003 0.000 1.969 8 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 8 A C 1.331 178.902 177.584 -0.021 0.000 1.169 8 A CA 1.618 53.653 52.037 -0.003 0.000 0.635 8 A CB -0.449 18.548 19.000 -0.006 0.000 0.810 8 A HN 0.652 nan 8.150 nan 0.000 0.445 12 S N 2.258 117.903 115.700 -0.092 0.000 2.595 12 S HA 1.046 5.516 4.470 -0.000 0.000 0.281 12 S C -0.403 174.155 174.600 -0.070 0.000 1.117 12 S CA -0.126 58.023 58.200 -0.085 0.000 0.873 12 S CB 2.586 65.721 63.200 -0.110 0.000 1.108 12 S HN 2.075 nan 8.310 nan 0.000 0.477 13 G N 0.280 109.049 108.800 -0.051 0.000 2.601 13 G HA2 0.559 4.519 3.960 -0.000 0.000 0.291 13 G HA3 0.559 4.519 3.960 -0.000 0.000 0.291 13 G C -1.236 173.653 174.900 -0.019 0.000 1.456 13 G CA -0.718 44.357 45.100 -0.042 0.000 0.804 13 G HN 0.825 nan 8.290 nan 0.000 0.499 14 S N 0.911 116.602 115.700 -0.015 0.000 2.632 14 S HA 0.590 5.060 4.470 -0.000 0.000 0.271 14 S C -2.372 172.216 174.600 -0.019 0.000 1.260 14 S CA -0.767 57.431 58.200 -0.004 0.000 1.010 14 S CB 1.422 64.620 63.200 -0.003 0.000 0.965 14 S HN 0.425 nan 8.310 nan 0.000 0.534 15 P HA 0.179 nan 4.420 nan 0.000 0.264 15 P C 0.938 178.220 177.300 -0.029 0.000 1.183 15 P CA 1.005 64.082 63.100 -0.038 0.000 0.763 15 P CB 0.157 31.822 31.700 -0.059 0.000 0.807 16 G N 1.397 110.181 108.800 -0.026 0.000 2.268 16 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.240 16 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.240 16 G C 0.317 175.192 174.900 -0.042 0.000 1.010 16 G CA -0.297 44.788 45.100 -0.025 0.000 0.618 16 G HN 0.563 nan 8.290 nan 0.000 0.516 17 Q N 0.722 120.494 119.800 -0.047 0.000 2.535 17 Q HA 0.478 4.818 4.340 -0.000 0.000 0.228 17 Q C 0.510 176.459 176.000 -0.085 0.000 1.062 17 Q CA 0.873 56.641 55.803 -0.059 0.000 0.967 17 Q CB 0.739 29.446 28.738 -0.053 0.000 1.273 17 Q HN 0.439 nan 8.270 nan 0.000 0.554 18 T N 0.050 114.549 114.554 -0.092 0.000 2.779 18 T HA 0.619 4.968 4.350 -0.000 0.000 0.280 18 T C -0.478 174.146 174.700 -0.126 0.000 0.987 18 T CA -0.818 61.209 62.100 -0.122 0.000 0.966 18 T CB 0.105 68.902 68.868 -0.119 0.000 0.933 18 T HN 0.488 nan 8.240 nan 0.000 0.442 19 I N 1.214 121.687 120.570 -0.162 0.000 2.846 19 I HA 0.852 5.022 4.170 -0.000 0.000 0.307 19 I C -0.665 175.337 176.117 -0.193 0.000 1.053 19 I CA -0.858 60.346 61.300 -0.160 0.000 1.050 19 I CB 2.612 40.518 38.000 -0.158 0.000 1.239 19 I HN 0.488 nan 8.210 nan 0.000 0.439 20 T N 5.175 119.629 114.554 -0.167 0.000 2.886 20 T HA 0.631 4.981 4.350 -0.000 0.000 0.292 20 T C -0.471 174.137 174.700 -0.154 0.000 1.012 20 T CA -0.319 61.675 62.100 -0.177 0.000 0.982 20 T CB 1.589 70.378 68.868 -0.133 0.000 1.018 20 T HN 0.447 nan 8.240 nan 0.000 0.451 21 I N 2.925 123.379 120.570 -0.193 0.000 2.389 21 I HA 0.397 4.567 4.170 -0.000 0.000 0.288 21 I C 0.581 176.715 176.117 0.030 0.000 0.999 21 I CA -0.742 60.502 61.300 -0.094 0.000 1.129 21 I CB 1.747 39.667 38.000 -0.134 0.000 1.288 21 I HN 0.662 nan 8.210 nan 0.000 0.444 22 S N 4.411 120.180 115.700 0.115 0.000 2.646 22 S HA 0.569 5.039 4.470 -0.000 0.000 0.276 22 S C -0.495 174.272 174.600 0.279 0.000 1.222 22 S CA -0.692 57.614 58.200 0.176 0.000 1.014 22 S CB 1.915 65.171 63.200 0.093 0.000 0.991 22 S HN 0.764 nan 8.310 nan 0.000 0.533 23 c N 3.385 122.144 118.600 0.264 0.000 2.660 23 c HA 0.507 5.077 4.570 -0.000 0.000 0.336 23 c C -1.268 172.887 174.090 0.108 0.000 1.058 23 c CA -0.776 55.661 56.329 0.180 0.000 1.368 23 c CB -0.859 41.723 42.510 0.120 0.000 1.884 23 c HN 0.906 nan 8.230 nan 0.000 0.454 24 N N 3.289 122.037 118.700 0.080 0.000 2.419 24 N HA 0.588 5.328 4.740 -0.000 0.000 0.264 24 N C 0.384 175.922 175.510 0.046 0.000 1.031 24 N CA 0.328 53.414 53.050 0.060 0.000 0.951 24 N CB 2.023 40.541 38.487 0.052 0.000 1.101 24 N HN 0.935 nan 8.380 nan 0.000 0.488 25 G N -0.418 108.407 108.800 0.042 0.000 3.257 25 G HA2 0.409 4.369 3.960 -0.000 0.000 0.205 25 G HA3 0.409 4.369 3.960 -0.000 0.000 0.205 25 G C 0.355 175.275 174.900 0.033 0.000 1.234 25 G CA -0.163 44.959 45.100 0.036 0.000 0.918 25 G HN 0.439 nan 8.290 nan 0.000 0.602 26 T N -3.892 110.683 114.554 0.033 0.000 3.041 26 T HA 0.274 4.624 4.350 -0.000 0.000 0.276 26 T C 1.584 176.296 174.700 0.020 0.000 0.948 26 T CA 1.321 63.436 62.100 0.025 0.000 0.885 26 T CB 0.356 69.238 68.868 0.023 0.000 1.175 26 T HN 1.256 nan 8.240 nan 0.000 0.529 27 V N 1.172 121.152 119.914 0.110 0.000 0.514 27 V HA -0.370 3.750 4.120 -0.000 0.000 0.092 27 V C 2.469 178.607 176.094 0.073 0.000 2.257 27 V CA 2.296 64.648 62.300 0.086 0.000 3.579 27 V CB -2.000 29.856 31.823 0.054 0.000 0.869 27 V HN 0.705 nan 8.190 nan 0.000 0.908 28 G N -1.003 107.819 108.800 0.037 0.000 2.534 28 G HA2 0.187 4.147 3.960 -0.000 0.000 0.217 28 G HA3 0.187 4.147 3.960 -0.000 0.000 0.217 28 G C 1.194 176.051 174.900 -0.071 0.000 1.128 28 G CA 1.091 46.188 45.100 -0.005 0.000 0.784 28 G HN 1.019 nan 8.290 nan 0.000 0.542 29 G N -0.560 108.170 108.800 -0.117 0.000 2.539 29 G HA2 0.361 4.320 3.960 -0.000 0.000 0.215 29 G HA3 0.361 4.320 3.960 -0.000 0.000 0.215 29 G C 0.129 174.561 174.900 -0.779 0.000 1.141 29 G CA -0.038 44.788 45.100 -0.457 0.000 0.806 29 G HN 0.287 nan 8.290 nan 0.000 0.533 30 F N -0.963 118.995 119.950 0.013 0.000 2.643 30 F HA 0.425 4.952 4.527 -0.000 0.000 0.314 30 F C -0.951 174.867 175.800 0.030 0.000 1.096 30 F CA -1.305 56.708 58.000 0.020 0.000 0.953 30 F CB 1.667 40.678 39.000 0.017 0.000 1.345 30 F HN -0.289 nan 8.300 nan 0.000 0.468 31 D N 0.554 121.093 120.400 0.232 0.000 3.179 31 D HA 0.240 4.880 4.640 -0.000 0.000 0.267 31 D C -0.283 176.123 176.300 0.176 0.000 1.348 31 D CA 0.275 54.375 54.000 0.167 0.000 0.897 31 D CB 0.297 41.176 40.800 0.132 0.000 1.062 31 D HN 0.311 nan 8.370 nan 0.000 0.494 32 S N -0.097 115.710 115.700 0.177 0.000 2.558 32 S HA 0.187 4.657 4.470 -0.000 0.000 0.238 32 S C 0.051 174.695 174.600 0.073 0.000 1.183 32 S CA -0.458 57.812 58.200 0.117 0.000 1.185 32 S CB 0.877 64.102 63.200 0.042 0.000 1.003 32 S HN -0.000 nan 8.310 nan 0.000 0.478 33 V N 3.254 123.221 119.914 0.088 0.000 2.383 33 V HA 0.567 4.687 4.120 -0.000 0.000 0.275 33 V C 0.317 176.432 176.094 0.036 0.000 1.036 33 V CA -0.408 61.904 62.300 0.020 0.000 0.889 33 V CB 1.217 33.068 31.823 0.046 0.000 0.985 33 V HN 0.613 nan 8.190 nan 0.000 0.459 34 S N 3.425 119.079 115.700 -0.077 0.000 2.566 34 S HA 0.805 5.275 4.470 -0.000 0.000 0.298 34 S C -1.476 172.926 174.600 -0.329 0.000 1.083 34 S CA -0.846 57.311 58.200 -0.071 0.000 0.978 34 S CB 1.609 64.807 63.200 -0.004 0.000 1.073 34 S HN 0.530 nan 8.310 nan 0.000 0.491 35 W N 0.483 121.610 121.300 -0.289 0.000 2.736 35 W HA 0.654 5.313 4.660 -0.000 0.000 0.335 35 W C -1.514 174.714 176.519 -0.485 0.000 1.059 35 W CA -0.612 56.635 57.345 -0.163 0.000 1.226 35 W CB 1.348 30.834 29.460 0.042 0.000 1.416 35 W HN 0.660 nan 8.180 nan 0.000 0.505 36 Y N 1.309 121.896 120.300 0.477 0.000 2.425 36 Y HA 0.358 4.908 4.550 -0.000 0.000 0.344 36 Y C -0.026 176.001 175.900 0.211 0.000 0.969 36 Y CA -1.353 56.936 58.100 0.315 0.000 1.052 36 Y CB 2.008 40.657 38.460 0.315 0.000 1.215 36 Y HN 0.293 nan 8.280 nan 0.000 0.451 37 Q N 3.170 123.024 119.800 0.090 0.000 2.293 37 Q HA 0.362 4.702 4.340 -0.000 0.000 0.261 37 Q C -1.383 174.567 176.000 -0.084 0.000 0.960 37 Q CA -0.849 54.757 55.803 -0.328 0.000 0.882 37 Q CB 1.780 30.248 28.738 -0.449 0.000 1.275 37 Q HN 0.835 nan 8.270 nan 0.000 0.445 38 Q N 2.568 122.318 119.800 -0.083 0.000 2.347 38 Q HA 0.367 4.706 4.340 -0.000 0.000 0.265 38 Q C -1.465 174.544 176.000 0.015 0.000 1.024 38 Q CA -0.345 55.486 55.803 0.045 0.000 0.731 38 Q CB 1.674 30.530 28.738 0.195 0.000 1.245 38 Q HN 0.643 nan 8.270 nan 0.000 0.472 39 S N 4.584 120.294 115.700 0.017 0.000 2.586 39 S HA 0.472 4.942 4.470 -0.000 0.000 0.274 39 S C -2.401 172.231 174.600 0.054 0.000 1.281 39 S CA -1.030 57.194 58.200 0.040 0.000 1.035 39 S CB 0.939 64.165 63.200 0.042 0.000 0.962 39 S HN 0.580 nan 8.310 nan 0.000 0.512 40 P HA 0.134 nan 4.420 nan 0.000 0.263 40 P C 0.779 178.107 177.300 0.048 0.000 1.195 40 P CA 0.660 63.799 63.100 0.065 0.000 0.762 40 P CB 0.057 31.803 31.700 0.078 0.000 0.799 41 G N 2.110 110.934 108.800 0.039 0.000 2.162 41 G HA2 -0.266 3.693 3.960 -0.000 0.000 0.260 41 G HA3 -0.266 3.693 3.960 -0.000 0.000 0.260 41 G C 0.057 174.969 174.900 0.021 0.000 0.976 41 G CA 0.338 45.454 45.100 0.027 0.000 0.655 41 G HN 0.574 nan 8.290 nan 0.000 0.533 42 K N 0.179 120.593 120.400 0.024 0.000 2.267 42 K HA 0.787 5.107 4.320 -0.000 0.000 0.246 42 K C 0.568 177.175 176.600 0.012 0.000 0.954 42 K CA 0.078 56.376 56.287 0.018 0.000 0.824 42 K CB 1.755 34.269 32.500 0.024 0.000 1.167 42 K HN 0.609 nan 8.250 nan 0.000 0.431 43 A N 3.002 125.825 122.820 0.005 0.000 2.483 43 A HA 0.302 4.622 4.320 -0.000 0.000 0.238 43 A C -2.124 175.466 177.584 0.011 0.000 1.070 43 A CA -0.829 51.206 52.037 -0.004 0.000 0.770 43 A CB -0.626 18.372 19.000 -0.004 0.000 1.008 43 A HN 0.460 nan 8.150 nan 0.000 0.497 44 P HA 0.472 nan 4.420 nan 0.000 0.269 44 P C -0.262 177.103 177.300 0.109 0.000 1.215 44 P CA 0.122 63.260 63.100 0.062 0.000 0.780 44 P CB 0.425 32.139 31.700 0.024 0.000 0.898 45 K N 1.054 121.546 120.400 0.154 0.000 2.427 45 K HA 0.556 4.875 4.320 -0.000 0.000 0.252 45 K C -0.363 176.349 176.600 0.187 0.000 0.931 45 K CA -0.818 55.555 56.287 0.143 0.000 0.793 45 K CB 0.830 33.358 32.500 0.047 0.000 1.211 45 K HN 0.407 nan 8.250 nan 0.000 0.426 46 V N 0.956 120.976 119.914 0.177 0.000 2.585 46 V HA 0.215 4.335 4.120 -0.000 0.000 0.296 46 V C 0.961 177.036 176.094 -0.031 0.000 1.035 46 V CA -0.463 61.831 62.300 -0.009 0.000 1.084 46 V CB 0.496 32.335 31.823 0.027 0.000 0.953 46 V HN 0.936 nan 8.190 nan 0.000 0.483 47 M N 3.820 123.378 119.600 -0.070 0.000 2.838 47 M HA 0.366 4.846 4.480 -0.000 0.000 0.251 47 M C 0.145 176.460 176.300 0.024 0.000 1.393 47 M CA 0.844 56.091 55.300 -0.088 0.000 1.196 47 M CB 0.544 33.064 32.600 -0.133 0.000 1.276 47 M HN 0.545 nan 8.290 nan 0.000 0.541 48 V N 1.020 121.000 119.914 0.109 0.000 2.888 48 V HA 0.549 4.669 4.120 -0.000 0.000 0.309 48 V C -1.239 174.994 176.094 0.232 0.000 1.114 48 V CA -0.984 61.408 62.300 0.153 0.000 0.940 48 V CB 2.663 34.588 31.823 0.169 0.000 1.021 48 V HN 0.325 nan 8.190 nan 0.000 0.426 49 F N 0.086 120.108 119.950 0.121 0.000 2.643 49 F HA 0.772 5.299 4.527 -0.000 0.000 0.314 49 F C -0.071 175.837 175.800 0.180 0.000 1.096 49 F CA -1.079 56.982 58.000 0.103 0.000 0.953 49 F CB 1.466 40.502 39.000 0.059 0.000 1.345 49 F HN 0.481 nan 8.300 nan 0.000 0.468 50 D N 1.860 122.439 120.400 0.298 0.000 2.686 50 D HA -0.153 4.487 4.640 -0.000 0.000 0.235 50 D C 0.989 177.403 176.300 0.191 0.000 1.160 50 D CA 1.220 55.361 54.000 0.233 0.000 0.645 50 D CB -0.945 40.001 40.800 0.244 0.000 1.039 50 D HN 0.899 nan 8.370 nan 0.000 0.423 51 V N -1.857 118.147 119.914 0.150 0.000 0.550 51 V HA -0.459 3.661 4.120 -0.000 0.000 0.092 51 V C 1.817 177.939 176.094 0.047 0.000 2.065 51 V CA 2.927 65.303 62.300 0.126 0.000 3.496 51 V CB -1.595 30.288 31.823 0.101 0.000 0.788 51 V HN 0.651 nan 8.190 nan 0.000 0.820 52 S N -0.931 114.700 115.700 -0.114 0.000 2.666 52 S HA 0.334 4.804 4.470 -0.000 0.000 0.239 52 S C 0.061 174.372 174.600 -0.482 0.000 1.031 52 S CA 0.106 58.142 58.200 -0.273 0.000 1.015 52 S CB 0.073 63.093 63.200 -0.299 0.000 0.981 52 S HN 0.847 nan 8.310 nan 0.000 0.547 53 H N 1.748 120.591 119.070 -0.379 0.000 2.487 53 H HA 0.595 5.151 4.556 -0.000 0.000 0.333 53 H C 0.113 175.103 175.328 -0.563 0.000 1.114 53 H CA -0.359 55.321 56.048 -0.613 0.000 1.310 53 H CB 0.693 29.788 29.762 -1.113 0.000 1.462 53 H HN 0.101 nan 8.280 nan 0.000 0.516 54 R N 3.156 123.573 120.500 -0.139 0.000 2.393 54 R HA 0.314 4.654 4.340 -0.000 0.000 0.310 54 R C -2.347 174.107 176.300 0.256 0.000 0.968 54 R CA -1.884 54.249 56.100 0.055 0.000 0.867 54 R CB 1.075 31.409 30.300 0.057 0.000 1.124 54 R HN 0.515 nan 8.270 nan 0.000 0.450 55 P HA 0.071 nan 4.420 nan 0.000 0.275 55 P C -0.558 176.840 177.300 0.163 0.000 1.266 55 P CA -0.426 62.859 63.100 0.310 0.000 0.793 55 P CB 0.576 32.394 31.700 0.198 0.000 1.074 56 S N -0.196 115.574 115.700 0.116 0.000 2.533 56 S HA 0.372 4.842 4.470 -0.000 0.000 0.282 56 S C 1.361 175.995 174.600 0.056 0.000 1.304 56 S CA 1.095 59.341 58.200 0.077 0.000 1.063 56 S CB -0.639 62.595 63.200 0.057 0.000 0.881 56 S HN 0.879 nan 8.310 nan 0.000 0.493 57 G N 2.907 111.737 108.800 0.049 0.000 2.195 57 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.246 57 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.246 57 G C -0.025 174.896 174.900 0.035 0.000 0.984 57 G CA -0.249 44.873 45.100 0.037 0.000 0.633 57 G HN 0.598 nan 8.290 nan 0.000 0.525 58 I N 2.676 123.272 120.570 0.043 0.000 2.371 58 I HA 0.419 4.588 4.170 -0.000 0.000 0.290 58 I C 1.029 177.199 176.117 0.087 0.000 1.028 58 I CA -0.145 61.174 61.300 0.032 0.000 1.345 58 I CB 1.606 39.601 38.000 -0.009 0.000 1.407 58 I HN 0.119 nan 8.210 nan 0.000 0.501 59 S N 4.750 120.536 115.700 0.143 0.000 2.558 59 S HA -0.064 4.406 4.470 -0.000 0.000 0.291 59 S C 1.158 175.877 174.600 0.197 0.000 1.306 59 S CA -0.321 57.990 58.200 0.185 0.000 1.056 59 S CB 0.055 63.410 63.200 0.257 0.000 0.836 59 S HN 0.737 nan 8.310 nan 0.000 0.504 60 N N 2.639 121.400 118.700 0.101 0.000 2.520 60 N HA -0.111 4.629 4.740 -0.000 0.000 0.185 60 N C 1.110 176.632 175.510 0.020 0.000 1.068 60 N CA 0.650 53.733 53.050 0.054 0.000 0.911 60 N CB -0.133 38.367 38.487 0.021 0.000 0.961 60 N HN 0.522 nan 8.380 nan 0.000 0.446 61 R N -0.601 119.903 120.500 0.005 0.000 2.189 61 R HA 0.074 4.413 4.340 -0.000 0.000 0.218 61 R C -0.311 175.801 176.300 -0.313 0.000 1.074 61 R CA 0.422 56.426 56.100 -0.161 0.000 0.991 61 R CB -0.172 29.990 30.300 -0.230 0.000 0.883 61 R HN 0.224 nan 8.270 nan 0.000 0.457 62 F N 1.170 121.083 119.950 -0.062 0.000 2.404 62 F HA 0.165 4.692 4.527 -0.000 0.000 0.358 62 F C 0.426 176.158 175.800 -0.114 0.000 1.120 62 F CA -0.493 57.450 58.000 -0.094 0.000 1.144 62 F CB 1.323 40.294 39.000 -0.048 0.000 1.133 62 F HN -0.135 nan 8.300 nan 0.000 0.495 63 S N 1.526 117.199 115.700 -0.044 0.000 2.548 63 S HA 0.916 5.386 4.470 -0.000 0.000 0.286 63 S C -0.457 174.057 174.600 -0.144 0.000 1.098 63 S CA -0.955 57.193 58.200 -0.086 0.000 0.930 63 S CB 1.823 64.962 63.200 -0.101 0.000 1.070 63 S HN 0.812 nan 8.310 nan 0.000 0.480 64 G N -0.020 108.708 108.800 -0.119 0.000 2.448 64 G HA2 0.694 4.654 3.960 -0.000 0.000 0.324 64 G HA3 0.694 4.654 3.960 -0.000 0.000 0.324 64 G C -1.046 173.824 174.900 -0.051 0.000 1.203 64 G CA -0.758 44.285 45.100 -0.096 0.000 0.954 64 G HN 0.925 nan 8.290 nan 0.000 0.480 65 S N -0.197 115.503 115.700 0.001 0.000 2.579 65 S HA 0.755 5.225 4.470 -0.000 0.000 0.272 65 S C -1.291 173.352 174.600 0.072 0.000 1.141 65 S CA -0.808 57.399 58.200 0.012 0.000 0.843 65 S CB 2.050 65.238 63.200 -0.019 0.000 1.122 65 S HN 0.700 nan 8.310 nan 0.000 0.468 66 K N 1.150 121.583 120.400 0.056 0.000 2.498 66 K HA 0.602 4.922 4.320 -0.000 0.000 0.254 66 K C -1.870 174.756 176.600 0.043 0.000 0.933 66 K CA -0.500 55.830 56.287 0.071 0.000 0.806 66 K CB 1.700 34.249 32.500 0.082 0.000 1.301 66 K HN 0.726 nan 8.250 nan 0.000 0.432 67 S N 1.926 117.651 115.700 0.043 0.000 2.775 67 S HA 0.602 5.072 4.470 -0.000 0.000 0.277 67 S C 0.429 175.045 174.600 0.027 0.000 1.156 67 S CA -0.069 58.147 58.200 0.027 0.000 1.081 67 S CB 1.185 64.397 63.200 0.019 0.000 1.054 67 S HN 1.118 nan 8.310 nan 0.000 0.482 68 G N 4.279 113.091 108.800 0.019 0.000 2.602 68 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.310 68 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.310 68 G C 0.422 175.335 174.900 0.021 0.000 1.183 68 G CA 0.581 45.690 45.100 0.014 0.000 0.979 68 G HN 0.725 nan 8.290 nan 0.000 0.545 69 N N 1.779 120.493 118.700 0.024 0.000 2.322 69 N HA 0.254 4.993 4.740 -0.000 0.000 0.194 69 N C 0.058 175.595 175.510 0.046 0.000 1.126 69 N CA 1.019 54.088 53.050 0.031 0.000 0.845 69 N CB 0.497 38.998 38.487 0.024 0.000 0.976 69 N HN 0.519 nan 8.380 nan 0.000 0.475 70 T N 0.238 114.825 114.554 0.054 0.000 2.807 70 T HA 0.709 5.059 4.350 -0.000 0.000 0.279 70 T C -0.321 174.441 174.700 0.103 0.000 0.993 70 T CA -0.698 61.447 62.100 0.075 0.000 0.970 70 T CB 2.168 71.073 68.868 0.062 0.000 0.950 70 T HN 0.073 nan 8.240 nan 0.000 0.441 71 A N 2.415 125.330 122.820 0.158 0.000 2.340 71 A HA 0.874 5.194 4.320 -0.000 0.000 0.331 71 A C -0.262 177.527 177.584 0.342 0.000 1.140 71 A CA -0.696 51.490 52.037 0.249 0.000 0.801 71 A CB 1.205 20.379 19.000 0.291 0.000 1.234 71 A HN 0.698 nan 8.150 nan 0.000 0.469 72 S N 0.062 115.924 115.700 0.271 0.000 2.536 72 S HA 0.606 5.076 4.470 -0.000 0.000 0.287 72 S C -1.278 173.191 174.600 -0.217 0.000 1.101 72 S CA -0.404 57.844 58.200 0.080 0.000 0.950 72 S CB 1.477 64.674 63.200 -0.005 0.000 1.056 72 S HN 0.848 nan 8.310 nan 0.000 0.481 73 L N 2.898 123.722 121.223 -0.665 0.000 2.325 73 L HA 0.667 5.006 4.340 -0.000 0.000 0.281 73 L C -0.662 175.894 176.870 -0.523 0.000 1.004 73 L CA 0.296 54.576 54.840 -0.933 0.000 0.823 73 L CB 1.451 42.438 42.059 -1.787 0.000 1.236 73 L HN 0.626 nan 8.230 nan 0.000 0.415 74 T N 6.354 120.687 114.554 -0.368 0.000 2.823 74 T HA 0.623 4.973 4.350 -0.000 0.000 0.279 74 T C -0.246 174.250 174.700 -0.340 0.000 0.998 74 T CA -0.104 61.819 62.100 -0.295 0.000 0.994 74 T CB 0.964 69.705 68.868 -0.212 0.000 0.960 74 T HN 0.427 nan 8.240 nan 0.000 0.448 75 I N 3.177 123.516 120.570 -0.385 0.000 2.382 75 I HA 0.335 4.505 4.170 -0.000 0.000 0.285 75 I C 0.542 176.439 176.117 -0.367 0.000 1.007 75 I CA -0.706 60.271 61.300 -0.537 0.000 1.142 75 I CB 1.455 39.077 38.000 -0.631 0.000 1.289 75 I HN 0.626 nan 8.210 nan 0.000 0.453 76 S N 3.706 119.208 115.700 -0.331 0.000 2.617 76 S HA 0.662 5.132 4.470 -0.000 0.000 0.283 76 S C 0.847 175.337 174.600 -0.184 0.000 1.189 76 S CA -0.060 58.014 58.200 -0.210 0.000 1.036 76 S CB 1.628 64.733 63.200 -0.159 0.000 1.014 76 S HN 1.154 nan 8.310 nan 0.000 0.522 77 G N 1.611 110.342 108.800 -0.116 0.000 2.386 77 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.295 77 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.295 77 G C -0.046 174.822 174.900 -0.053 0.000 0.979 77 G CA 0.014 45.073 45.100 -0.068 0.000 1.193 77 G HN 0.924 nan 8.290 nan 0.000 0.508 78 L N 0.957 122.135 121.223 -0.075 0.000 2.678 78 L HA -0.011 4.329 4.340 -0.000 0.000 0.285 78 L C 1.006 177.893 176.870 0.029 0.000 1.233 78 L CA 0.666 55.475 54.840 -0.052 0.000 0.920 78 L CB 0.323 42.344 42.059 -0.063 0.000 1.176 78 L HN 0.536 nan 8.230 nan 0.000 0.495 79 H N 4.136 123.199 119.070 -0.013 0.000 2.622 79 H HA 0.187 4.743 4.556 -0.000 0.000 0.363 79 H C 0.842 176.209 175.328 0.064 0.000 1.151 79 H CA -0.785 55.281 56.048 0.031 0.000 1.184 79 H CB 1.689 31.480 29.762 0.047 0.000 1.643 79 H HN 0.529 nan 8.280 nan 0.000 0.531 80 I N 2.093 122.476 120.570 -0.312 0.000 2.236 80 I HA -0.340 3.830 4.170 -0.000 0.000 0.249 80 I C 2.360 178.576 176.117 0.166 0.000 1.102 80 I CA 1.859 63.112 61.300 -0.078 0.000 1.365 80 I CB -0.378 37.507 38.000 -0.192 0.000 1.051 80 I HN 0.703 nan 8.210 nan 0.000 0.420 81 E N -0.101 120.345 120.200 0.410 0.000 2.502 81 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 81 E C 0.663 177.439 176.600 0.294 0.000 1.062 81 E CA 0.706 57.301 56.400 0.325 0.000 0.867 81 E CB -0.223 29.655 29.700 0.298 0.000 0.888 81 E HN 0.481 nan 8.360 nan 0.000 0.510 82 D N 1.423 122.019 120.400 0.327 0.000 2.348 82 D HA 0.012 4.652 4.640 -0.000 0.000 0.211 82 D C 0.018 176.552 176.300 0.391 0.000 0.998 82 D CA 0.209 54.452 54.000 0.405 0.000 0.873 82 D CB 0.067 41.078 40.800 0.352 0.000 0.925 82 D HN 0.275 nan 8.370 nan 0.000 0.524 83 E N 0.709 121.067 120.200 0.263 0.000 2.465 83 E HA 0.339 4.689 4.350 -0.000 0.000 0.260 83 E C 0.640 177.369 176.600 0.214 0.000 0.980 83 E CA 0.370 56.906 56.400 0.226 0.000 0.927 83 E CB 0.783 30.585 29.700 0.170 0.000 0.934 83 E HN 0.218 nan 8.360 nan 0.000 0.459 84 G N 3.172 112.102 108.800 0.216 0.000 2.345 84 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.285 84 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.285 84 G C -1.684 173.284 174.900 0.112 0.000 1.297 84 G CA -0.903 44.264 45.100 0.111 0.000 0.875 84 G HN 0.432 nan 8.290 nan 0.000 0.506 85 D N 0.244 120.635 120.400 -0.015 0.000 2.193 85 D HA 0.562 5.202 4.640 -0.000 0.000 0.244 85 D C -1.054 175.077 176.300 -0.281 0.000 1.064 85 D CA 0.272 54.209 54.000 -0.106 0.000 0.845 85 D CB 1.444 42.180 40.800 -0.106 0.000 1.148 85 D HN 0.288 nan 8.370 nan 0.000 0.464 86 Y N 1.167 121.311 120.300 -0.260 0.000 2.335 86 Y HA 0.407 4.957 4.550 -0.000 0.000 0.338 86 Y C -0.350 175.456 175.900 -0.156 0.000 0.977 86 Y CA -0.862 57.227 58.100 -0.019 0.000 1.114 86 Y CB 1.120 39.676 38.460 0.161 0.000 1.182 86 Y HN 0.178 nan 8.280 nan 0.000 0.463 87 F N 2.609 122.848 119.950 0.482 0.000 2.507 87 F HA 0.508 5.035 4.527 -0.000 0.000 0.325 87 F C 0.018 175.983 175.800 0.274 0.000 1.116 87 F CA -1.261 56.968 58.000 0.383 0.000 0.930 87 F CB 1.010 40.221 39.000 0.350 0.000 1.146 87 F HN 0.491 nan 8.300 nan 0.000 0.447 88 c N 0.734 119.332 118.600 -0.004 0.000 2.405 88 c HA 0.877 5.447 4.570 -0.000 0.000 0.365 88 c C 0.181 174.151 174.090 -0.200 0.000 1.233 88 c CA -0.672 55.250 56.329 -0.678 0.000 2.230 88 c CB 0.857 42.557 42.510 -1.350 0.000 2.443 88 c HN 0.856 nan 8.230 nan 0.000 0.556 89 S N 0.962 116.480 115.700 -0.304 0.000 2.569 89 S HA 0.806 5.276 4.470 -0.000 0.000 0.280 89 S C -0.905 173.531 174.600 -0.274 0.000 1.111 89 S CA -0.163 57.807 58.200 -0.384 0.000 0.887 89 S CB 1.868 64.708 63.200 -0.601 0.000 1.095 89 S HN 1.329 nan 8.310 nan 0.000 0.476 90 S N 1.958 117.509 115.700 -0.249 0.000 2.564 90 S HA 0.650 5.120 4.470 -0.000 0.000 0.274 90 S C -1.340 173.170 174.600 -0.150 0.000 1.124 90 S CA -0.643 57.474 58.200 -0.138 0.000 0.869 90 S CB 1.229 64.396 63.200 -0.056 0.000 1.105 90 S HN 0.819 nan 8.310 nan 0.000 0.472 91 L N 3.317 124.446 121.223 -0.156 0.000 2.426 91 L HA 0.551 4.890 4.340 -0.000 0.000 0.271 91 L C 0.197 176.921 176.870 -0.244 0.000 1.169 91 L CA 0.830 55.509 54.840 -0.268 0.000 0.836 91 L CB 1.027 42.815 42.059 -0.452 0.000 1.112 91 L HN 0.697 nan 8.230 nan 0.000 0.465 92 T N 2.315 116.754 114.554 -0.192 0.000 2.943 92 T HA 0.225 4.575 4.350 -0.000 0.000 0.284 92 T C 0.546 175.222 174.700 -0.040 0.000 1.015 92 T CA 0.138 62.217 62.100 -0.034 0.000 1.042 92 T CB 1.196 70.059 68.868 -0.007 0.000 1.055 92 T HN 0.755 nan 8.240 nan 0.000 0.500 93 D N 0.874 121.406 120.400 0.220 0.000 2.378 93 D HA -0.088 4.552 4.640 -0.000 0.000 0.222 93 D C 1.426 177.777 176.300 0.085 0.000 0.980 93 D CA 0.909 55.087 54.000 0.296 0.000 0.907 93 D CB 0.242 41.190 40.800 0.248 0.000 0.899 93 D HN 0.345 nan 8.370 nan 0.000 0.527 94 R N -0.982 119.501 120.500 -0.028 0.000 2.064 94 R HA 0.271 4.611 4.340 -0.000 0.000 0.210 94 R C 0.523 176.828 176.300 0.008 0.000 1.221 94 R CA 0.349 56.393 56.100 -0.094 0.000 1.055 94 R CB 0.333 30.422 30.300 -0.353 0.000 0.946 94 R HN 0.277 nan 8.270 nan 0.000 0.459 95 H N -1.661 117.358 119.070 -0.085 0.000 2.922 95 H HA 0.076 4.632 4.556 -0.000 0.000 0.226 95 H C -1.125 174.138 175.328 -0.109 0.000 1.324 95 H CA -1.070 54.935 56.048 -0.072 0.000 1.170 95 H CB 0.421 30.158 29.762 -0.042 0.000 1.780 95 H HN -0.056 nan 8.280 nan 0.000 0.382 96 R N 1.414 121.917 120.500 0.005 0.000 2.599 96 R HA 0.521 4.861 4.340 -0.000 0.000 0.295 96 R C -0.795 175.458 176.300 -0.079 0.000 0.963 96 R CA -0.860 55.174 56.100 -0.110 0.000 0.883 96 R CB 1.529 31.717 30.300 -0.187 0.000 1.171 96 R HN 0.340 nan 8.270 nan 0.000 0.450 97 I N 3.458 123.947 120.570 -0.136 0.000 2.465 97 I HA 0.430 4.600 4.170 -0.000 0.000 0.291 97 I C -0.211 175.812 176.117 -0.157 0.000 1.014 97 I CA -0.871 60.398 61.300 -0.051 0.000 1.093 97 I CB 1.200 39.200 38.000 0.000 0.000 1.267 97 I HN 0.380 nan 8.210 nan 0.000 0.431 98 F N 2.390 122.336 119.950 -0.007 0.000 2.483 98 F HA 0.692 5.219 4.527 -0.000 0.000 0.329 98 F C 1.164 176.992 175.800 0.047 0.000 1.064 98 F CA -0.252 57.753 58.000 0.007 0.000 0.986 98 F CB 1.732 40.712 39.000 -0.032 0.000 1.218 98 F HN 0.496 nan 8.300 nan 0.000 0.484 99 G N -0.046 108.934 108.800 0.300 0.000 2.580 99 G HA2 0.391 4.351 3.960 -0.000 0.000 0.278 99 G HA3 0.391 4.351 3.960 -0.000 0.000 0.278 99 G C 0.917 176.010 174.900 0.321 0.000 1.212 99 G CA -0.255 44.981 45.100 0.226 0.000 0.939 99 G HN 0.894 nan 8.290 nan 0.000 0.513 100 G N -1.386 107.552 108.800 0.230 0.000 2.484 100 G HA2 0.446 4.406 3.960 -0.000 0.000 0.218 100 G HA3 0.446 4.406 3.960 -0.000 0.000 0.218 100 G C 0.981 176.047 174.900 0.275 0.000 1.130 100 G CA 1.027 46.265 45.100 0.230 0.000 0.784 100 G HN 2.011 nan 8.290 nan 0.000 0.543 101 G N -2.184 106.702 108.800 0.144 0.000 2.650 101 G HA2 0.237 4.197 3.960 -0.000 0.000 0.686 101 G HA3 0.237 4.197 3.960 -0.000 0.000 0.686 101 G C -0.684 174.129 174.900 -0.145 0.000 1.205 101 G CA -0.367 44.553 45.100 -0.299 0.000 0.781 101 G HN 0.632 nan 8.290 nan 0.000 0.648 102 T N 1.426 115.877 114.554 -0.171 0.000 2.881 102 T HA 0.519 4.869 4.350 -0.000 0.000 0.291 102 T C 0.132 174.827 174.700 -0.008 0.000 0.990 102 T CA -0.634 61.450 62.100 -0.027 0.000 0.976 102 T CB 1.714 70.613 68.868 0.052 0.000 0.970 102 T HN 0.738 nan 8.240 nan 0.000 0.438 103 K N 3.106 123.500 120.400 -0.009 0.000 2.312 103 K HA 0.482 4.802 4.320 -0.000 0.000 0.287 103 K C -0.809 175.809 176.600 0.029 0.000 1.062 103 K CA -0.422 55.876 56.287 0.017 0.000 0.934 103 K CB 0.468 32.958 32.500 -0.017 0.000 1.027 103 K HN 0.320 nan 8.250 nan 0.000 0.478 104 V N 5.066 125.042 119.914 0.103 0.000 2.347 104 V HA 0.213 4.332 4.120 -0.000 0.000 0.280 104 V C 0.078 176.209 176.094 0.062 0.000 1.021 104 V CA -0.438 61.903 62.300 0.068 0.000 0.847 104 V CB 1.368 33.247 31.823 0.092 0.000 0.990 104 V HN 0.971 nan 8.190 nan 0.000 0.444 105 T N 5.474 120.023 114.554 -0.009 0.000 2.780 105 T HA 0.730 5.080 4.350 -0.000 0.000 0.263 105 T C -0.613 174.090 174.700 0.004 0.000 0.993 105 T CA -0.628 61.462 62.100 -0.016 0.000 1.010 105 T CB 1.054 69.834 68.868 -0.146 0.000 1.642 105 T HN 0.336 nan 8.240 nan 0.000 0.587 106 L N 0.611 121.899 121.223 0.109 0.000 2.446 106 L HA 0.603 4.943 4.340 -0.000 0.000 0.268 106 L C 0.711 177.693 176.870 0.185 0.000 0.975 106 L CA -0.716 54.256 54.840 0.220 0.000 0.848 106 L CB 1.767 43.924 42.059 0.164 0.000 1.225 106 L HN 0.905 nan 8.230 nan 0.000 0.410 107 G N 2.262 111.197 108.800 0.225 0.000 3.228 107 G HA2 0.272 4.232 3.960 -0.000 0.000 0.245 107 G HA3 0.272 4.232 3.960 -0.000 0.000 0.245 107 G C -0.011 174.866 174.900 -0.039 0.000 1.051 107 G CA 0.158 45.296 45.100 0.063 0.000 0.809 107 G HN 0.595 nan 8.290 nan 0.000 0.531 108 Q N -0.422 119.336 119.800 -0.070 0.000 2.633 108 Q HA 0.487 4.827 4.340 -0.000 0.000 0.289 108 Q C -3.229 172.760 176.000 -0.017 0.000 0.940 108 Q CA -1.851 53.861 55.803 -0.152 0.000 0.785 108 Q CB 1.469 29.989 28.738 -0.363 0.000 1.467 108 Q HN -0.059 nan 8.270 nan 0.000 0.401 109 P HA 0.092 nan 4.420 nan 0.000 0.271 109 P C -0.944 176.478 177.300 0.203 0.000 1.216 109 P CA -0.060 63.097 63.100 0.096 0.000 0.776 109 P CB 0.629 32.360 31.700 0.052 0.000 0.881 110 K N 1.189 121.748 120.400 0.266 0.000 2.448 110 K HA 0.411 4.731 4.320 -0.000 0.000 0.278 110 K C 0.153 176.906 176.600 0.255 0.000 1.009 110 K CA 0.082 56.568 56.287 0.331 0.000 0.995 110 K CB 0.309 32.935 32.500 0.210 0.000 0.917 110 K HN 0.551 nan 8.250 nan 0.000 0.481 111 A N 1.735 124.737 122.820 0.302 0.000 2.393 111 A HA 0.633 4.953 4.320 -0.000 0.000 0.306 111 A C -0.726 176.964 177.584 0.176 0.000 1.050 111 A CA -0.773 51.382 52.037 0.197 0.000 0.724 111 A CB 1.509 20.599 19.000 0.149 0.000 1.248 111 A HN 0.734 nan 8.150 nan 0.000 0.424 112 A N 3.323 126.223 122.820 0.134 0.000 2.304 112 A HA 0.775 5.095 4.320 -0.000 0.000 0.271 112 A C -2.307 175.286 177.584 0.015 0.000 1.091 112 A CA -1.402 50.687 52.037 0.087 0.000 0.812 112 A CB -0.230 18.831 19.000 0.101 0.000 1.056 112 A HN 0.618 nan 8.150 nan 0.000 0.489 113 P HA 0.243 nan 4.420 nan 0.000 0.276 113 P C -0.625 176.689 177.300 0.023 0.000 1.244 113 P CA -0.236 62.886 63.100 0.035 0.000 0.801 113 P CB 0.997 32.631 31.700 -0.110 0.000 1.006 114 S N 0.553 116.285 115.700 0.053 0.000 2.438 114 S HA 0.351 4.821 4.470 -0.000 0.000 0.293 114 S C -0.064 174.537 174.600 0.002 0.000 1.141 114 S CA -0.556 57.655 58.200 0.019 0.000 1.080 114 S CB 0.438 63.654 63.200 0.027 0.000 0.978 114 S HN 0.176 nan 8.310 nan 0.000 0.479 115 V N 4.152 124.042 119.914 -0.040 0.000 2.384 115 V HA 0.464 4.584 4.120 -0.000 0.000 0.287 115 V C -0.044 175.987 176.094 -0.105 0.000 1.020 115 V CA -0.557 61.698 62.300 -0.075 0.000 0.850 115 V CB 1.563 33.321 31.823 -0.108 0.000 0.987 115 V HN 0.870 nan 8.190 nan 0.000 0.436 116 T N 6.352 120.829 114.554 -0.128 0.000 2.809 116 T HA 0.561 4.911 4.350 -0.000 0.000 0.284 116 T C -0.704 173.808 174.700 -0.313 0.000 0.992 116 T CA -0.308 61.638 62.100 -0.258 0.000 0.957 116 T CB 1.416 70.120 68.868 -0.273 0.000 0.942 116 T HN 0.396 nan 8.240 nan 0.000 0.439 117 L N 4.356 125.377 121.223 -0.337 0.000 2.280 117 L HA 0.666 5.006 4.340 -0.000 0.000 0.287 117 L C -1.545 175.161 176.870 -0.273 0.000 1.023 117 L CA -0.669 54.056 54.840 -0.192 0.000 0.819 117 L CB 0.116 42.129 42.059 -0.077 0.000 1.212 117 L HN 0.535 nan 8.230 nan 0.000 0.420 118 F N 7.073 127.066 119.950 0.071 0.000 2.415 118 F HA 0.590 5.117 4.527 -0.000 0.000 0.348 118 F C -1.754 174.056 175.800 0.017 0.000 1.119 118 F CA -1.677 56.350 58.000 0.045 0.000 1.069 118 F CB 1.143 40.160 39.000 0.028 0.000 1.124 118 F HN 0.458 nan 8.300 nan 0.000 0.472 119 P HA 0.233 nan 4.420 nan 0.000 0.277 119 P C -2.737 174.424 177.300 -0.232 0.000 1.271 119 P CA -1.869 61.188 63.100 -0.072 0.000 0.795 119 P CB 0.012 31.770 31.700 0.096 0.000 1.101 120 P HA 0.029 nan 4.420 nan 0.000 0.268 120 P C 0.237 177.390 177.300 -0.245 0.000 1.204 120 P CA 0.303 63.129 63.100 -0.457 0.000 0.768 120 P CB 0.007 31.266 31.700 -0.734 0.000 0.842 121 S N 0.970 116.585 115.700 -0.142 0.000 2.593 121 S HA 0.091 4.561 4.470 -0.000 0.000 0.269 121 S C 1.449 176.014 174.600 -0.058 0.000 1.334 121 S CA 0.135 58.293 58.200 -0.070 0.000 1.015 121 S CB 0.357 63.517 63.200 -0.066 0.000 0.912 121 S HN 0.483 nan 8.310 nan 0.000 0.541 122 S N 0.623 116.316 115.700 -0.012 0.000 2.419 122 S HA -0.152 4.318 4.470 -0.000 0.000 0.233 122 S C 1.424 176.018 174.600 -0.009 0.000 1.016 122 S CA 1.007 59.211 58.200 0.007 0.000 0.974 122 S CB -0.729 62.489 63.200 0.029 0.000 0.786 122 S HN 0.817 nan 8.310 nan 0.000 0.492 123 E N 1.160 121.346 120.200 -0.022 0.000 2.077 123 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 123 E C 2.225 178.802 176.600 -0.038 0.000 0.989 123 E CA 1.273 57.657 56.400 -0.027 0.000 0.800 123 E CB -0.160 29.520 29.700 -0.033 0.000 0.746 123 E HN 0.738 nan 8.360 nan 0.000 0.452 124 E N 0.610 120.774 120.200 -0.059 0.000 2.072 124 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 124 E C 2.248 178.808 176.600 -0.066 0.000 0.985 124 E CA 0.500 56.855 56.400 -0.074 0.000 0.801 124 E CB 0.047 29.683 29.700 -0.107 0.000 0.750 124 E HN 0.181 nan 8.360 nan 0.000 0.452 125 L N 0.551 121.737 121.223 -0.063 0.000 2.079 125 L HA -0.230 4.109 4.340 -0.000 0.000 0.210 125 L C 2.543 179.411 176.870 -0.003 0.000 1.081 125 L CA 1.295 56.118 54.840 -0.030 0.000 0.752 125 L CB -0.330 41.731 42.059 0.003 0.000 0.896 125 L HN 0.186 nan 8.230 nan 0.000 0.433 126 Q N -0.529 119.268 119.800 -0.004 0.000 2.369 126 Q HA -0.045 4.295 4.340 -0.000 0.000 0.206 126 Q C 1.888 177.883 176.000 -0.007 0.000 0.963 126 Q CA 0.954 56.757 55.803 0.001 0.000 0.894 126 Q CB -0.006 28.733 28.738 0.002 0.000 0.965 126 Q HN 0.525 nan 8.270 nan 0.000 0.475 127 A N 0.680 123.488 122.820 -0.019 0.000 2.307 127 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 127 A C 0.393 177.964 177.584 -0.022 0.000 1.228 127 A CA -0.206 51.817 52.037 -0.023 0.000 0.857 127 A CB 0.079 19.059 19.000 -0.034 0.000 0.897 127 A HN 0.388 nan 8.150 nan 0.000 0.495 128 N N -0.681 118.010 118.700 -0.015 0.000 2.754 128 N HA -0.139 4.601 4.740 -0.000 0.000 0.248 128 N C -0.725 174.773 175.510 -0.021 0.000 1.093 128 N CA 1.377 54.422 53.050 -0.008 0.000 0.699 128 N CB -0.786 37.700 38.487 -0.002 0.000 1.016 128 N HN 0.705 nan 8.380 nan 0.000 0.552 129 K N -0.227 120.148 120.400 -0.041 0.000 2.482 129 K HA 0.851 5.171 4.320 -0.000 0.000 0.257 129 K C -0.980 175.561 176.600 -0.099 0.000 0.969 129 K CA -0.496 55.753 56.287 -0.064 0.000 0.842 129 K CB 2.126 34.583 32.500 -0.072 0.000 1.359 129 K HN 0.162 nan 8.250 nan 0.000 0.441 130 A N 0.966 123.706 122.820 -0.133 0.000 2.465 130 A HA 0.653 4.972 4.320 -0.000 0.000 0.292 130 A C -1.349 176.093 177.584 -0.237 0.000 1.041 130 A CA -0.634 51.266 52.037 -0.228 0.000 0.718 130 A CB 1.537 20.387 19.000 -0.251 0.000 1.266 130 A HN 0.477 nan 8.150 nan 0.000 0.403 131 T N 2.677 117.074 114.554 -0.262 0.000 2.928 131 T HA 0.515 4.864 4.350 -0.000 0.000 0.296 131 T C -0.702 173.875 174.700 -0.205 0.000 1.000 131 T CA -0.274 61.706 62.100 -0.200 0.000 0.989 131 T CB 0.947 69.751 68.868 -0.107 0.000 1.005 131 T HN 0.495 nan 8.240 nan 0.000 0.442 132 L N 3.093 124.183 121.223 -0.221 0.000 2.276 132 L HA 0.610 4.950 4.340 -0.000 0.000 0.286 132 L C -0.423 176.511 176.870 0.106 0.000 1.061 132 L CA -0.749 54.033 54.840 -0.096 0.000 0.807 132 L CB 1.155 43.130 42.059 -0.140 0.000 1.177 132 L HN 0.380 nan 8.230 nan 0.000 0.429 133 V N 2.922 122.981 119.914 0.242 0.000 2.378 133 V HA 0.227 4.347 4.120 -0.000 0.000 0.288 133 V C -0.421 175.833 176.094 0.267 0.000 1.016 133 V CA -0.593 61.852 62.300 0.242 0.000 0.840 133 V CB 1.646 33.637 31.823 0.280 0.000 0.994 133 V HN 0.845 nan 8.190 nan 0.000 0.431 134 c N 7.766 126.474 118.600 0.181 0.000 2.251 134 c HA 0.678 5.248 4.570 -0.000 0.000 0.323 134 c C -0.181 173.903 174.090 -0.009 0.000 1.241 134 c CA -0.606 55.762 56.329 0.065 0.000 1.601 134 c CB -0.898 41.588 42.510 -0.041 0.000 2.251 134 c HN 0.828 nan 8.230 nan 0.000 0.488 135 L N 7.501 128.737 121.223 0.022 0.000 2.272 135 L HA 0.584 4.924 4.340 -0.000 0.000 0.289 135 L C -0.410 176.479 176.870 0.031 0.000 1.032 135 L CA -0.303 54.567 54.840 0.049 0.000 0.810 135 L CB 1.161 43.299 42.059 0.132 0.000 1.205 135 L HN 0.515 nan 8.230 nan 0.000 0.422 136 I N 3.083 123.694 120.570 0.068 0.000 2.355 136 I HA 0.444 4.614 4.170 -0.000 0.000 0.288 136 I C 0.102 176.390 176.117 0.285 0.000 0.999 136 I CA 0.102 61.471 61.300 0.115 0.000 1.163 136 I CB 1.555 39.573 38.000 0.030 0.000 1.316 136 I HN 0.669 nan 8.210 nan 0.000 0.454 137 S N 2.703 118.553 115.700 0.249 0.000 2.661 137 S HA 0.518 4.987 4.470 -0.000 0.000 0.285 137 S C -0.320 174.373 174.600 0.155 0.000 1.138 137 S CA -0.755 57.554 58.200 0.181 0.000 0.855 137 S CB 2.007 65.257 63.200 0.083 0.000 1.136 137 S HN 0.675 nan 8.310 nan 0.000 0.484 138 D N 0.169 120.564 120.400 -0.008 0.000 2.837 138 D HA -0.137 4.503 4.640 -0.000 0.000 0.230 138 D C -0.346 175.967 176.300 0.022 0.000 1.152 138 D CA 1.328 55.312 54.000 -0.026 0.000 0.736 138 D CB -1.594 39.213 40.800 0.011 0.000 1.084 138 D HN 0.579 nan 8.370 nan 0.000 0.429 139 F N -0.853 119.097 119.950 0.001 0.000 2.440 139 F HA 0.701 5.227 4.527 -0.000 0.000 0.328 139 F C -0.419 175.458 175.800 0.129 0.000 1.070 139 F CA -1.255 56.679 58.000 -0.109 0.000 1.011 139 F CB 1.112 39.836 39.000 -0.459 0.000 1.226 139 F HN -0.096 nan 8.300 nan 0.000 0.491 140 Y N 2.068 122.465 120.300 0.161 0.000 2.390 140 Y HA 0.488 5.037 4.550 -0.000 0.000 0.324 140 Y C -3.065 173.057 175.900 0.370 0.000 1.151 140 Y CA -2.678 55.562 58.100 0.234 0.000 1.053 140 Y CB 2.178 40.736 38.460 0.162 0.000 1.277 140 Y HN 0.430 nan 8.280 nan 0.000 0.432 141 P HA 0.207 nan 4.420 nan 0.000 0.272 141 P C -0.027 177.216 177.300 -0.094 0.000 1.240 141 P CA -0.024 62.775 63.100 -0.503 0.000 0.791 141 P CB 0.782 32.222 31.700 -0.433 0.000 0.978 142 G N 0.272 108.680 108.800 -0.654 0.000 3.197 142 G HA2 0.417 4.377 3.960 -0.000 0.000 0.257 142 G HA3 0.417 4.377 3.960 -0.000 0.000 0.257 142 G C -0.269 174.579 174.900 -0.087 0.000 0.835 142 G CA 0.106 44.800 45.100 -0.677 0.000 2.001 142 G HN 0.623 nan 8.290 nan 0.000 0.625 143 A N 0.403 123.321 122.820 0.163 0.000 2.429 143 A HA 0.726 5.046 4.320 -0.000 0.000 0.289 143 A C -0.599 177.008 177.584 0.038 0.000 1.043 143 A CA -0.420 51.656 52.037 0.064 0.000 0.722 143 A CB 1.495 20.481 19.000 -0.024 0.000 1.243 143 A HN 1.349 nan 8.150 nan 0.000 0.415 144 V N -0.900 118.964 119.914 -0.084 0.000 3.114 144 V HA 0.920 5.040 4.120 -0.000 0.000 0.308 144 V C -0.422 175.608 176.094 -0.106 0.000 1.168 144 V CA -0.651 61.542 62.300 -0.178 0.000 1.015 144 V CB 1.615 33.150 31.823 -0.481 0.000 1.050 144 V HN 0.740 nan 8.190 nan 0.000 0.433 145 T N 2.109 116.603 114.554 -0.100 0.000 2.779 145 T HA 0.679 5.029 4.350 -0.000 0.000 0.280 145 T C -0.564 174.082 174.700 -0.089 0.000 0.987 145 T CA -0.313 61.748 62.100 -0.065 0.000 0.966 145 T CB 1.375 70.215 68.868 -0.046 0.000 0.933 145 T HN 0.771 nan 8.240 nan 0.000 0.442 146 V N 2.844 122.721 119.914 -0.063 0.000 2.384 146 V HA 0.832 4.952 4.120 -0.000 0.000 0.287 146 V C 0.038 176.095 176.094 -0.061 0.000 1.020 146 V CA -0.868 61.371 62.300 -0.102 0.000 0.850 146 V CB 1.217 32.995 31.823 -0.076 0.000 0.987 146 V HN 1.045 nan 8.190 nan 0.000 0.436 147 A N 4.400 127.134 122.820 -0.143 0.000 2.371 147 A HA 0.868 5.188 4.320 -0.000 0.000 0.311 147 A C -1.585 175.905 177.584 -0.157 0.000 1.068 147 A CA -0.554 51.453 52.037 -0.051 0.000 0.744 147 A CB 1.030 20.014 19.000 -0.027 0.000 1.239 147 A HN 0.777 nan 8.150 nan 0.000 0.435 148 W N 1.200 122.518 121.300 0.029 0.000 2.627 148 W HA 0.669 5.328 4.660 -0.000 0.000 0.339 148 W C -0.024 176.524 176.519 0.048 0.000 1.058 148 W CA -0.246 57.130 57.345 0.052 0.000 1.223 148 W CB 1.963 31.467 29.460 0.074 0.000 1.389 148 W HN 0.552 nan 8.180 nan 0.000 0.541 149 K N 1.822 122.403 120.400 0.303 0.000 2.427 149 K HA 0.745 5.064 4.320 -0.000 0.000 0.252 149 K C -0.967 175.714 176.600 0.135 0.000 0.931 149 K CA -0.988 55.396 56.287 0.160 0.000 0.793 149 K CB 2.147 34.688 32.500 0.069 0.000 1.211 149 K HN 0.420 nan 8.250 nan 0.000 0.426 150 A N 3.374 126.178 122.820 -0.027 0.000 2.256 150 A HA 0.472 4.791 4.320 -0.000 0.000 0.317 150 A C -0.188 177.244 177.584 -0.254 0.000 1.318 150 A CA -0.173 51.637 52.037 -0.378 0.000 0.894 150 A CB 0.009 18.727 19.000 -0.469 0.000 1.165 150 A HN 0.891 nan 8.150 nan 0.000 0.525 151 D N 1.443 121.680 120.400 -0.270 0.000 4.352 151 D HA -0.202 4.438 4.640 -0.000 0.000 0.135 151 D C 1.185 177.449 176.300 -0.060 0.000 0.758 151 D CA 1.979 55.906 54.000 -0.122 0.000 1.133 151 D CB -1.101 39.665 40.800 -0.058 0.000 0.571 151 D HN 0.519 nan 8.370 nan 0.000 0.555 152 S N -0.510 115.170 115.700 -0.032 0.000 2.520 152 S HA 0.174 4.644 4.470 -0.000 0.000 0.219 152 S C 0.101 174.699 174.600 -0.002 0.000 1.028 152 S CA 0.524 58.716 58.200 -0.014 0.000 0.921 152 S CB 0.351 63.545 63.200 -0.010 0.000 0.844 152 S HN 0.446 nan 8.310 nan 0.000 0.495 153 S N 3.828 119.527 115.700 -0.002 0.000 2.548 153 S HA 0.416 4.886 4.470 -0.000 0.000 0.277 153 S C -2.701 171.914 174.600 0.025 0.000 1.315 153 S CA -1.219 56.988 58.200 0.012 0.000 1.050 153 S CB 0.577 63.786 63.200 0.016 0.000 0.918 153 S HN 0.200 nan 8.310 nan 0.000 0.497 154 P HA 0.331 nan 4.420 nan 0.000 0.277 154 P C -0.764 176.582 177.300 0.077 0.000 1.240 154 P CA -0.598 62.543 63.100 0.068 0.000 0.798 154 P CB 0.821 32.557 31.700 0.061 0.000 0.979 155 V N -0.590 119.396 119.914 0.121 0.000 2.443 155 V HA 0.439 4.559 4.120 -0.000 0.000 0.293 155 V C 0.640 176.803 176.094 0.115 0.000 1.021 155 V CA -0.499 61.864 62.300 0.105 0.000 0.848 155 V CB 1.691 33.572 31.823 0.097 0.000 0.998 155 V HN 0.395 nan 8.190 nan 0.000 0.424 156 K N 2.813 123.259 120.400 0.077 0.000 2.348 156 K HA 0.494 4.814 4.320 -0.000 0.000 0.194 156 K C 0.995 177.618 176.600 0.038 0.000 1.052 156 K CA 0.668 56.997 56.287 0.071 0.000 1.004 156 K CB 0.932 33.470 32.500 0.064 0.000 0.873 156 K HN 0.882 nan 8.250 nan 0.000 0.523 157 A N 0.751 123.585 122.820 0.023 0.000 2.401 157 A HA 0.459 4.778 4.320 -0.000 0.000 0.259 157 A C 1.016 178.581 177.584 -0.032 0.000 1.103 157 A CA 0.591 52.630 52.037 0.003 0.000 0.789 157 A CB -0.195 18.811 19.000 0.010 0.000 1.035 157 A HN 0.472 nan 8.150 nan 0.000 0.491 158 G N 0.774 109.549 108.800 -0.041 0.000 2.148 158 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.254 158 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.254 158 G C 0.110 174.937 174.900 -0.123 0.000 0.981 158 G CA 0.241 45.293 45.100 -0.079 0.000 0.670 158 G HN 1.361 nan 8.290 nan 0.000 0.528 159 V N 0.971 120.832 119.914 -0.088 0.000 2.439 159 V HA 0.624 4.744 4.120 -0.000 0.000 0.282 159 V C -0.147 175.965 176.094 0.030 0.000 1.039 159 V CA -0.532 61.720 62.300 -0.080 0.000 0.913 159 V CB 1.708 33.528 31.823 -0.006 0.000 0.983 159 V HN 0.292 nan 8.190 nan 0.000 0.460 160 E N 2.816 123.071 120.200 0.091 0.000 2.265 160 E HA 0.454 4.804 4.350 -0.000 0.000 0.262 160 E C -0.973 175.770 176.600 0.239 0.000 0.889 160 E CA -0.412 56.081 56.400 0.154 0.000 0.789 160 E CB 2.312 32.097 29.700 0.143 0.000 1.221 160 E HN 0.640 nan 8.360 nan 0.000 0.414 161 T N 1.401 116.070 114.554 0.191 0.000 2.841 161 T HA 0.425 4.775 4.350 -0.000 0.000 0.283 161 T C 0.346 175.140 174.700 0.157 0.000 1.000 161 T CA -0.740 61.464 62.100 0.173 0.000 0.977 161 T CB 1.518 70.477 68.868 0.151 0.000 0.979 161 T HN 0.474 nan 8.240 nan 0.000 0.446 162 T N 0.191 114.838 114.554 0.155 0.000 2.874 162 T HA 0.437 4.787 4.350 -0.000 0.000 0.281 162 T C 0.264 175.048 174.700 0.140 0.000 0.994 162 T CA -0.600 61.590 62.100 0.151 0.000 1.015 162 T CB 0.617 69.582 68.868 0.162 0.000 1.028 162 T HN 0.397 nan 8.240 nan 0.000 0.523 163 T N 3.813 118.449 114.554 0.137 0.000 2.856 163 T HA 0.418 4.767 4.350 -0.000 0.000 0.292 163 T C -2.280 172.532 174.700 0.186 0.000 0.980 163 T CA -0.690 61.497 62.100 0.145 0.000 1.091 163 T CB 0.582 69.525 68.868 0.124 0.000 0.936 163 T HN 0.546 nan 8.240 nan 0.000 0.503 164 P HA 0.140 nan 4.420 nan 0.000 0.264 164 P C -0.770 176.725 177.300 0.324 0.000 1.183 164 P CA -0.149 63.151 63.100 0.334 0.000 0.763 164 P CB 0.384 32.345 31.700 0.434 0.000 0.807 165 S N 1.374 117.224 115.700 0.250 0.000 2.570 165 S HA 0.473 4.943 4.470 -0.000 0.000 0.286 165 S C -0.563 173.993 174.600 -0.074 0.000 1.099 165 S CA -1.150 57.130 58.200 0.134 0.000 0.913 165 S CB 1.541 64.785 63.200 0.073 0.000 1.085 165 S HN 0.165 nan 8.310 nan 0.000 0.480 166 K N 1.709 121.931 120.400 -0.297 0.000 2.448 166 K HA 0.050 4.370 4.320 -0.000 0.000 0.278 166 K C 0.659 177.110 176.600 -0.248 0.000 1.009 166 K CA 0.052 56.044 56.287 -0.490 0.000 0.995 166 K CB 0.383 32.577 32.500 -0.509 0.000 0.917 166 K HN 0.806 nan 8.250 nan 0.000 0.481 167 Q N 1.647 121.305 119.800 -0.236 0.000 2.399 167 Q HA 0.099 4.439 4.340 -0.000 0.000 0.307 167 Q C -0.450 175.483 176.000 -0.112 0.000 0.933 167 Q CA -0.333 55.388 55.803 -0.136 0.000 0.995 167 Q CB -0.050 28.621 28.738 -0.112 0.000 1.191 167 Q HN 0.725 nan 8.270 nan 0.000 0.426 171 N N -1.235 117.363 118.700 -0.170 0.000 2.900 171 N HA -0.209 4.531 4.740 -0.000 0.000 0.240 171 N C -0.510 174.846 175.510 -0.257 0.000 0.953 171 N CA 1.431 54.351 53.050 -0.217 0.000 0.950 171 N CB -0.772 37.609 38.487 -0.178 0.000 1.102 171 N HN 0.588 nan 8.380 nan 0.000 0.593 172 K N -0.324 119.949 120.400 -0.213 0.000 2.090 172 K HA 0.423 4.743 4.320 -0.000 0.000 0.250 172 K C -0.143 176.290 176.600 -0.277 0.000 1.004 172 K CA -0.179 56.029 56.287 -0.132 0.000 0.919 172 K CB 0.487 32.925 32.500 -0.102 0.000 1.045 172 K HN 0.038 nan 8.250 nan 0.000 0.471 173 Y N -0.019 120.033 120.300 -0.414 0.000 2.387 173 Y HA 0.591 5.141 4.550 -0.000 0.000 0.330 173 Y C 0.084 175.417 175.900 -0.945 0.000 1.133 173 Y CA -0.989 56.748 58.100 -0.605 0.000 1.152 173 Y CB 1.983 40.084 38.460 -0.599 0.000 1.215 173 Y HN 0.503 nan 8.280 nan 0.000 0.466 174 A N 1.356 124.008 122.820 -0.279 0.000 2.413 174 A HA 0.969 5.289 4.320 -0.000 0.000 0.307 174 A C -1.284 176.434 177.584 0.224 0.000 1.087 174 A CA -0.356 51.676 52.037 -0.008 0.000 0.750 174 A CB 1.320 20.327 19.000 0.013 0.000 1.296 174 A HN 0.890 nan 8.150 nan 0.000 0.423 175 A N 0.363 123.388 122.820 0.342 0.000 2.594 175 A HA 0.932 5.251 4.320 -0.000 0.000 0.291 175 A C -0.414 177.253 177.584 0.139 0.000 1.105 175 A CA 0.103 52.292 52.037 0.254 0.000 0.694 175 A CB 1.266 20.445 19.000 0.299 0.000 1.291 175 A HN 2.300 nan 8.150 nan 0.000 0.410 176 S N -0.367 115.375 115.700 0.070 0.000 2.546 176 S HA 0.839 5.309 4.470 -0.000 0.000 0.274 176 S C -0.699 173.823 174.600 -0.130 0.000 1.121 176 S CA -0.335 57.824 58.200 -0.069 0.000 0.887 176 S CB 1.626 64.751 63.200 -0.125 0.000 1.094 176 S HN 1.732 nan 8.310 nan 0.000 0.474 177 S N 0.863 116.442 115.700 -0.201 0.000 2.536 177 S HA 0.766 5.236 4.470 -0.000 0.000 0.287 177 S C -2.023 172.540 174.600 -0.062 0.000 1.101 177 S CA -0.554 57.657 58.200 0.018 0.000 0.950 177 S CB 0.666 64.052 63.200 0.309 0.000 1.056 177 S HN 0.639 nan 8.310 nan 0.000 0.481 178 Y N 2.544 122.956 120.300 0.186 0.000 2.409 178 Y HA 0.663 5.213 4.550 -0.000 0.000 0.343 178 Y C -0.490 175.169 175.900 -0.402 0.000 0.973 178 Y CA -0.993 57.078 58.100 -0.048 0.000 1.064 178 Y CB 1.703 40.133 38.460 -0.049 0.000 1.207 178 Y HN 0.530 nan 8.280 nan 0.000 0.452 179 L N 2.630 123.500 121.223 -0.588 0.000 2.318 179 L HA 0.582 4.922 4.340 -0.000 0.000 0.277 179 L C -0.730 175.897 176.870 -0.405 0.000 1.008 179 L CA -0.184 54.191 54.840 -0.775 0.000 0.846 179 L CB 1.036 42.245 42.059 -1.416 0.000 1.220 179 L HN 0.533 nan 8.230 nan 0.000 0.423 180 S N 5.775 121.321 115.700 -0.257 0.000 2.489 180 S HA 0.758 5.228 4.470 -0.000 0.000 0.277 180 S C -0.302 174.203 174.600 -0.157 0.000 1.230 180 S CA -0.332 57.759 58.200 -0.181 0.000 1.053 180 S CB 0.512 63.634 63.200 -0.130 0.000 0.955 180 S HN 0.553 nan 8.310 nan 0.000 0.488 181 L N 1.692 122.831 121.223 -0.141 0.000 2.341 181 L HA 0.604 4.943 4.340 -0.000 0.000 0.254 181 L C 0.427 177.276 176.870 -0.035 0.000 1.040 181 L CA -1.106 53.691 54.840 -0.072 0.000 0.837 181 L CB 2.114 44.129 42.059 -0.072 0.000 1.425 181 L HN 0.596 nan 8.230 nan 0.000 0.414 182 T N -3.506 111.063 114.554 0.024 0.000 2.899 182 T HA 0.320 4.670 4.350 -0.000 0.000 0.284 182 T C -2.148 172.603 174.700 0.084 0.000 1.004 182 T CA -1.751 60.372 62.100 0.038 0.000 1.043 182 T CB 1.472 70.371 68.868 0.051 0.000 1.013 182 T HN 0.312 nan 8.240 nan 0.000 0.518 183 P HA -0.049 nan 4.420 nan 0.000 0.219 183 P C 1.028 178.459 177.300 0.218 0.000 1.146 183 P CA 0.901 64.092 63.100 0.152 0.000 0.808 183 P CB 0.084 31.844 31.700 0.101 0.000 0.779 184 E N -0.349 119.942 120.200 0.151 0.000 2.047 184 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 184 E C 2.167 178.872 176.600 0.174 0.000 0.987 184 E CA 1.130 57.609 56.400 0.131 0.000 0.799 184 E CB -0.860 28.893 29.700 0.088 0.000 0.752 184 E HN 0.370 nan 8.360 nan 0.000 0.449 185 Q N -0.320 119.611 119.800 0.218 0.000 2.084 185 Q HA -0.160 4.180 4.340 -0.000 0.000 0.202 185 Q C 1.986 178.284 176.000 0.497 0.000 0.978 185 Q CA 1.250 57.252 55.803 0.332 0.000 0.844 185 Q CB -0.392 28.511 28.738 0.275 0.000 0.898 185 Q HN 0.512 nan 8.270 nan 0.000 0.426 186 W N 1.959 123.369 121.300 0.183 0.000 2.338 186 W HA -0.210 4.450 4.660 0.000 0.000 0.304 186 W C 0.999 177.681 176.519 0.272 0.000 1.212 186 W CA 1.224 58.660 57.345 0.152 0.000 1.264 186 W CB 0.080 29.526 29.460 -0.022 0.000 1.142 186 W HN 0.030 nan 8.180 nan 0.000 0.512 187 K N 0.177 120.599 120.400 0.037 0.000 2.365 187 K HA -0.006 4.314 4.320 -0.000 0.000 0.197 187 K C 2.079 178.636 176.600 -0.072 0.000 1.042 187 K CA 0.982 57.191 56.287 -0.130 0.000 0.987 187 K CB -0.007 32.486 32.500 -0.012 0.000 0.779 187 K HN -0.092 nan 8.250 nan 0.000 0.484 188 S N 0.093 115.799 115.700 0.009 0.000 2.461 188 S HA -0.012 4.458 4.470 -0.000 0.000 0.228 188 S C 0.054 174.428 174.600 -0.376 0.000 1.005 188 S CA 0.704 58.810 58.200 -0.157 0.000 0.942 188 S CB -0.063 63.029 63.200 -0.180 0.000 0.776 188 S HN 0.336 nan 8.310 nan 0.000 0.514 189 H N -0.610 118.430 119.070 -0.050 0.000 2.529 189 H HA 0.590 5.146 4.556 -0.000 0.000 0.348 189 H C 1.007 176.206 175.328 -0.216 0.000 1.152 189 H CA -0.053 55.892 56.048 -0.171 0.000 1.202 189 H CB 0.835 30.382 29.762 -0.358 0.000 1.562 189 H HN -0.029 nan 8.280 nan 0.000 0.515 190 K N 1.274 121.612 120.400 -0.103 0.000 2.155 190 K HA 0.108 4.427 4.320 -0.000 0.000 0.203 190 K C 0.788 177.322 176.600 -0.110 0.000 1.052 190 K CA 1.484 57.706 56.287 -0.109 0.000 0.948 190 K CB -0.161 32.291 32.500 -0.079 0.000 0.728 190 K HN 0.738 nan 8.250 nan 0.000 0.448 191 S N -2.596 113.017 115.700 -0.145 0.000 2.625 191 S HA 0.718 5.188 4.470 -0.000 0.000 0.271 191 S C -1.452 173.028 174.600 -0.199 0.000 1.161 191 S CA -0.916 57.243 58.200 -0.067 0.000 0.820 191 S CB 0.855 64.047 63.200 -0.014 0.000 1.137 191 S HN 0.303 nan 8.310 nan 0.000 0.470 192 Y N -0.106 120.283 120.300 0.148 0.000 2.457 192 Y HA 0.707 5.257 4.550 -0.000 0.000 0.343 192 Y C -0.059 175.968 175.900 0.212 0.000 0.994 192 Y CA -0.491 57.749 58.100 0.233 0.000 1.031 192 Y CB 2.813 41.504 38.460 0.385 0.000 1.246 192 Y HN 0.830 nan 8.280 nan 0.000 0.449 193 S N 1.390 117.278 115.700 0.314 0.000 2.526 193 S HA 0.490 4.960 4.470 -0.000 0.000 0.293 193 S C -1.481 173.077 174.600 -0.070 0.000 1.092 193 S CA -0.668 57.600 58.200 0.113 0.000 0.980 193 S CB 1.735 64.954 63.200 0.030 0.000 1.048 193 S HN 0.736 nan 8.310 nan 0.000 0.483 194 c N 3.563 121.948 118.600 -0.359 0.000 2.281 194 c HA 0.561 5.131 4.570 -0.000 0.000 0.323 194 c C -0.281 173.538 174.090 -0.451 0.000 1.270 194 c CA -0.307 55.522 56.329 -0.832 0.000 1.559 194 c CB -0.261 41.651 42.510 -0.997 0.000 2.239 194 c HN 0.907 nan 8.230 nan 0.000 0.488 195 Q N 4.786 124.346 119.800 -0.399 0.000 2.348 195 Q HA 0.622 4.962 4.340 -0.000 0.000 0.265 195 Q C -1.403 174.461 176.000 -0.228 0.000 0.998 195 Q CA -0.323 55.338 55.803 -0.236 0.000 0.831 195 Q CB 1.537 30.183 28.738 -0.154 0.000 1.251 195 Q HN 0.718 nan 8.270 nan 0.000 0.456 196 V N 3.461 123.260 119.914 -0.191 0.000 2.417 196 V HA 0.429 4.549 4.120 -0.000 0.000 0.291 196 V C -0.227 175.791 176.094 -0.126 0.000 1.024 196 V CA -0.554 61.639 62.300 -0.179 0.000 0.861 196 V CB 1.846 33.545 31.823 -0.206 0.000 0.985 196 V HN 0.762 nan 8.190 nan 0.000 0.436 197 T N 3.984 118.472 114.554 -0.111 0.000 2.779 197 T HA 0.547 4.896 4.350 -0.000 0.000 0.280 197 T C -0.966 173.704 174.700 -0.050 0.000 0.987 197 T CA -0.296 61.761 62.100 -0.071 0.000 0.966 197 T CB 0.636 69.464 68.868 -0.066 0.000 0.933 197 T HN 0.831 nan 8.240 nan 0.000 0.442 198 H N 2.182 121.171 119.070 -0.136 0.000 2.934 198 H HA 0.321 4.877 4.556 -0.000 0.000 0.340 198 H C -0.374 174.907 175.328 -0.078 0.000 1.008 198 H CA -0.377 55.590 56.048 -0.135 0.000 1.317 198 H CB 0.653 30.317 29.762 -0.163 0.000 1.670 198 H HN 0.534 nan 8.280 nan 0.000 0.516 199 E N 3.222 123.127 120.200 -0.492 0.000 2.297 199 E HA -0.201 4.149 4.350 -0.000 0.000 0.228 199 E C 0.705 177.210 176.600 -0.159 0.000 1.213 199 E CA 1.383 57.576 56.400 -0.345 0.000 0.712 199 E CB -1.781 27.687 29.700 -0.387 0.000 1.202 199 E HN 1.265 nan 8.360 nan 0.000 0.376 204 T N 1.947 116.486 114.554 -0.025 0.000 2.861 204 T HA 0.668 5.018 4.350 -0.000 0.000 0.287 204 T C -0.948 173.726 174.700 -0.043 0.000 1.003 204 T CA -0.588 61.488 62.100 -0.040 0.000 0.977 204 T CB 1.517 70.358 68.868 -0.046 0.000 0.996 204 T HN 0.401 nan 8.240 nan 0.000 0.448 205 V N 2.411 122.288 119.914 -0.062 0.000 2.495 205 V HA 0.605 4.725 4.120 -0.000 0.000 0.298 205 V C -0.153 175.885 176.094 -0.092 0.000 1.031 205 V CA -0.805 61.455 62.300 -0.068 0.000 0.871 205 V CB 1.685 33.467 31.823 -0.069 0.000 0.988 205 V HN 0.933 nan 8.190 nan 0.000 0.432 206 E N 3.898 124.050 120.200 -0.081 0.000 2.218 206 E HA 0.484 4.833 4.350 -0.000 0.000 0.263 206 E C -1.234 175.318 176.600 -0.081 0.000 0.879 206 E CA -0.834 55.509 56.400 -0.095 0.000 0.762 206 E CB 1.386 31.042 29.700 -0.074 0.000 1.166 206 E HN 0.509 nan 8.360 nan 0.000 0.415 207 K N 2.454 122.794 120.400 -0.101 0.000 2.203 207 K HA 0.488 4.808 4.320 -0.000 0.000 0.251 207 K C -0.823 175.756 176.600 -0.035 0.000 0.944 207 K CA -0.732 55.513 56.287 -0.071 0.000 0.829 207 K CB 2.090 34.533 32.500 -0.093 0.000 1.125 207 K HN 0.486 nan 8.250 nan 0.000 0.430 208 T N 0.839 115.397 114.554 0.008 0.000 2.861 208 T HA 0.485 4.835 4.350 -0.000 0.000 0.287 208 T C -0.464 174.299 174.700 0.105 0.000 1.003 208 T CA -0.791 61.348 62.100 0.064 0.000 0.977 208 T CB 1.550 70.444 68.868 0.044 0.000 0.996 208 T HN 0.399 nan 8.240 nan 0.000 0.448 209 V N -0.272 119.762 119.914 0.199 0.000 2.823 209 V HA 1.051 5.171 4.120 -0.000 0.000 0.312 209 V C -0.535 175.730 176.094 0.285 0.000 1.072 209 V CA -1.264 61.192 62.300 0.261 0.000 0.937 209 V CB 1.410 33.440 31.823 0.345 0.000 1.013 209 V HN 1.122 nan 8.190 nan 0.000 0.430 210 A N 3.683 126.630 122.820 0.212 0.000 2.401 210 A HA 0.977 5.297 4.320 -0.000 0.000 0.310 210 A C -2.982 174.580 177.584 -0.036 0.000 1.075 210 A CA -2.050 50.021 52.037 0.058 0.000 0.746 210 A CB 1.676 20.687 19.000 0.020 0.000 1.277 210 A HN 0.772 nan 8.150 nan 0.000 0.425 211 P HA 0.198 nan 4.420 nan 0.000 0.263 211 P C 0.000 177.246 177.300 -0.090 0.000 1.247 211 P CA 0.621 63.455 63.100 -0.444 0.000 0.876 211 P CB 0.263 31.460 31.700 -0.838 0.000 0.928 212 T N 0.000 114.599 114.554 0.075 0.000 3.816 212 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 212 T CA 0.000 62.145 62.100 0.076 0.000 1.349 212 T CB 0.000 68.917 68.868 0.081 0.000 0.612 212 T HN 0.000 nan 8.240 nan 0.000 0.658