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 2vzz_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRHWPLFDLR ITTPRLQLQL PTEELCDQLI DTILEGVHDP DRMPFSVPWT DATA SEQUENCE RASREDLPFN TLSHLWQQLA GFKRDDWSLP LAVLVDGRAV GVQALSSKDF DATA SEQUENCE PITRQVDSGS WLGLRYQGHG YGTEMRAAVL YFAFAELEAQ VATSRSFVDN DATA SEQUENCE PASIAVSRRN GYRDNGLDRV AREGAMAEAL LFRLTRDDWQ RHRTVEVRVD DATA SEQUENCE GFDRCRPLFG P 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 0.000 174.448 174.600 -0.253 0.000 1.055 2 S CA 0.000 57.858 58.200 -0.570 0.000 1.107 2 S CB 0.000 63.036 63.200 -0.273 0.000 0.593 3 R N 2.452 122.855 120.500 -0.162 0.000 2.335 3 R HA 0.278 4.618 4.340 -0.001 0.000 0.223 3 R C -0.022 176.129 176.300 -0.249 0.000 0.940 3 R CA 0.131 56.122 56.100 -0.182 0.000 1.086 3 R CB -0.370 29.789 30.300 -0.235 0.000 1.073 3 R HN 0.624 nan 8.270 nan 0.000 0.504 4 H N -0.489 118.633 119.070 0.086 0.000 2.662 4 H HA 0.143 4.698 4.556 -0.001 0.000 0.268 4 H C -1.246 174.252 175.328 0.283 0.000 1.152 4 H CA -0.211 55.913 56.048 0.128 0.000 1.072 4 H CB 0.387 30.192 29.762 0.071 0.000 1.660 4 H HN 0.350 nan 8.280 nan 0.000 0.584 5 W N 3.236 124.633 121.300 0.162 0.000 2.835 5 W HA 0.210 4.870 4.660 -0.001 0.000 0.326 5 W C -2.499 174.092 176.519 0.120 0.000 1.024 5 W CA -2.144 55.290 57.345 0.148 0.000 1.267 5 W CB 1.976 31.597 29.460 0.269 0.000 1.267 5 W HN -0.125 nan 8.180 nan 0.000 0.412 6 P HA -0.206 nan 4.420 nan 0.000 0.223 6 P C 1.466 178.516 177.300 -0.417 0.000 1.144 6 P CA 0.796 63.738 63.100 -0.263 0.000 0.783 6 P CB 0.392 31.926 31.700 -0.277 0.000 0.771 7 L N -1.504 119.177 121.223 -0.903 0.000 2.362 7 L HA 0.001 4.341 4.340 -0.001 0.000 0.219 7 L C 2.073 178.640 176.870 -0.506 0.000 1.134 7 L CA 1.222 55.576 54.840 -0.809 0.000 0.807 7 L CB -1.638 39.669 42.059 -1.255 0.000 0.927 7 L HN -0.148 nan 8.230 nan 0.000 0.447 8 F N -0.534 119.274 119.950 -0.237 0.000 2.502 8 F HA -0.127 4.399 4.527 -0.001 0.000 0.298 8 F C 1.831 177.578 175.800 -0.089 0.000 1.111 8 F CA 0.695 58.645 58.000 -0.083 0.000 1.445 8 F CB -0.108 38.898 39.000 0.010 0.000 1.081 8 F HN 0.158 nan 8.300 nan 0.000 0.558 9 D N 0.038 120.452 120.400 0.022 0.000 2.350 9 D HA 0.040 4.679 4.640 -0.001 0.000 0.213 9 D C 0.631 176.912 176.300 -0.031 0.000 1.031 9 D CA 0.168 54.167 54.000 -0.001 0.000 0.861 9 D CB -0.079 40.710 40.800 -0.018 0.000 0.926 9 D HN 0.102 nan 8.370 nan 0.000 0.520 10 L N 1.831 123.010 121.223 -0.075 0.000 2.453 10 L HA 0.140 4.480 4.340 -0.001 0.000 0.272 10 L C -0.197 176.609 176.870 -0.106 0.000 1.182 10 L CA 0.386 55.175 54.840 -0.084 0.000 0.858 10 L CB 0.309 42.274 42.059 -0.156 0.000 1.120 10 L HN -0.250 nan 8.230 nan 0.000 0.474 11 R N 5.246 125.695 120.500 -0.085 0.000 2.532 11 R HA 0.568 4.908 4.340 -0.001 0.000 0.297 11 R C -1.433 174.807 176.300 -0.101 0.000 0.984 11 R CA -0.598 55.448 56.100 -0.090 0.000 0.884 11 R CB 1.733 32.004 30.300 -0.049 0.000 1.182 11 R HN 0.489 nan 8.270 nan 0.000 0.442 12 I N 1.523 122.015 120.570 -0.131 0.000 2.389 12 I HA 0.449 4.619 4.170 -0.001 0.000 0.288 12 I C 0.421 176.492 176.117 -0.077 0.000 0.999 12 I CA -0.905 60.335 61.300 -0.099 0.000 1.129 12 I CB 1.435 39.351 38.000 -0.140 0.000 1.288 12 I HN 0.730 nan 8.210 nan 0.000 0.444 13 T N 0.739 115.257 114.554 -0.060 0.000 2.861 13 T HA 0.824 5.174 4.350 -0.001 0.000 0.287 13 T C -0.145 174.518 174.700 -0.062 0.000 1.003 13 T CA -0.447 61.617 62.100 -0.060 0.000 0.977 13 T CB 1.885 70.722 68.868 -0.051 0.000 0.996 13 T HN 0.882 nan 8.240 nan 0.000 0.448 14 T N -0.604 113.920 114.554 -0.049 0.000 2.883 14 T HA 0.633 4.982 4.350 -0.001 0.000 0.284 14 T C -2.073 172.612 174.700 -0.025 0.000 1.041 14 T CA -1.991 60.087 62.100 -0.038 0.000 1.007 14 T CB 0.985 69.846 68.868 -0.011 0.000 1.220 14 T HN 0.275 nan 8.240 nan 0.000 0.552 15 P HA 0.102 nan 4.420 nan 0.000 0.222 15 P C 1.145 178.451 177.300 0.009 0.000 1.147 15 P CA 0.803 63.901 63.100 -0.004 0.000 0.790 15 P CB 0.150 31.852 31.700 0.003 0.000 0.780 16 R N -2.125 118.391 120.500 0.027 0.000 2.316 16 R HA 0.305 4.645 4.340 -0.001 0.000 0.201 16 R C 0.500 176.787 176.300 -0.021 0.000 0.888 16 R CA 0.081 56.208 56.100 0.045 0.000 1.041 16 R CB 0.327 30.718 30.300 0.151 0.000 1.115 16 R HN 0.195 nan 8.270 nan 0.000 0.559 17 L N 0.725 121.923 121.223 -0.042 0.000 2.341 17 L HA 0.455 4.794 4.340 -0.001 0.000 0.267 17 L C -0.657 176.158 176.870 -0.092 0.000 1.009 17 L CA -0.882 53.897 54.840 -0.102 0.000 0.819 17 L CB 2.094 44.096 42.059 -0.096 0.000 1.323 17 L HN -0.073 nan 8.230 nan 0.000 0.425 18 Q N 2.074 121.804 119.800 -0.117 0.000 2.321 18 Q HA 0.597 4.937 4.340 -0.001 0.000 0.270 18 Q C -1.975 173.952 176.000 -0.122 0.000 1.032 18 Q CA -0.729 55.012 55.803 -0.102 0.000 0.784 18 Q CB 2.106 30.792 28.738 -0.087 0.000 1.264 18 Q HN 0.441 nan 8.270 nan 0.000 0.448 19 L N 3.801 124.951 121.223 -0.122 0.000 2.334 19 L HA 0.579 4.919 4.340 -0.001 0.000 0.276 19 L C -0.722 176.057 176.870 -0.151 0.000 1.014 19 L CA -0.072 54.683 54.840 -0.143 0.000 0.815 19 L CB 1.886 43.855 42.059 -0.149 0.000 1.268 19 L HN 0.765 nan 8.230 nan 0.000 0.428 20 Q N 1.736 121.449 119.800 -0.145 0.000 2.594 20 Q HA 0.495 4.834 4.340 -0.001 0.000 0.278 20 Q C -1.601 174.327 176.000 -0.120 0.000 0.961 20 Q CA -1.058 54.665 55.803 -0.134 0.000 0.844 20 Q CB 1.431 30.123 28.738 -0.077 0.000 1.475 20 Q HN 0.310 nan 8.270 nan 0.000 0.389 21 L N 3.193 124.323 121.223 -0.154 0.000 2.490 21 L HA 0.284 4.624 4.340 -0.001 0.000 0.274 21 L C -2.132 174.746 176.870 0.013 0.000 1.201 21 L CA -0.863 53.869 54.840 -0.179 0.000 0.869 21 L CB 0.397 42.159 42.059 -0.495 0.000 1.123 21 L HN 0.549 nan 8.230 nan 0.000 0.484 22 P HA 0.137 nan 4.420 nan 0.000 0.276 22 P C -0.620 176.856 177.300 0.292 0.000 1.253 22 P CA -0.445 62.722 63.100 0.113 0.000 0.766 22 P CB 0.339 32.061 31.700 0.036 0.000 0.845 23 T N -0.466 114.231 114.554 0.239 0.000 2.732 23 T HA 0.069 4.418 4.350 -0.001 0.000 0.287 23 T C 1.303 176.045 174.700 0.071 0.000 0.993 23 T CA -0.395 61.798 62.100 0.154 0.000 0.966 23 T CB 0.753 69.654 68.868 0.054 0.000 1.047 23 T HN 0.467 nan 8.240 nan 0.000 0.527 24 E N 0.130 120.344 120.200 0.024 0.000 2.058 24 E HA -0.280 4.070 4.350 -0.001 0.000 0.194 24 E C 1.983 178.588 176.600 0.008 0.000 0.997 24 E CA 1.720 58.135 56.400 0.024 0.000 0.801 24 E CB -0.209 29.514 29.700 0.038 0.000 0.746 24 E HN 0.789 nan 8.360 nan 0.000 0.450 25 E N 0.701 120.906 120.200 0.008 0.000 2.058 25 E HA -0.191 4.159 4.350 -0.001 0.000 0.194 25 E C 2.116 178.719 176.600 0.006 0.000 0.997 25 E CA 1.564 57.968 56.400 0.006 0.000 0.801 25 E CB -0.382 29.320 29.700 0.003 0.000 0.746 25 E HN 0.419 nan 8.360 nan 0.000 0.450 26 L N -0.404 120.826 121.223 0.010 0.000 2.093 26 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 26 L C 2.664 179.536 176.870 0.002 0.000 1.085 26 L CA 0.939 55.782 54.840 0.005 0.000 0.755 26 L CB -0.490 41.572 42.059 0.006 0.000 0.904 26 L HN 0.312 nan 8.230 nan 0.000 0.435 27 C N 0.161 119.454 119.300 -0.012 0.000 2.398 27 C HA -0.212 4.247 4.460 -0.001 0.000 0.276 27 C C 2.466 177.436 174.990 -0.034 0.000 1.222 27 C CA 0.922 59.911 59.018 -0.049 0.000 1.746 27 C CB -0.808 26.848 27.740 -0.140 0.000 2.039 27 C HN 0.557 nan 8.230 nan 0.000 0.470 28 D N 0.006 120.390 120.400 -0.027 0.000 2.117 28 D HA -0.133 4.506 4.640 -0.001 0.000 0.197 28 D C 2.336 178.652 176.300 0.028 0.000 0.987 28 D CA 1.155 55.152 54.000 -0.004 0.000 0.829 28 D CB -0.555 40.247 40.800 0.003 0.000 0.961 28 D HN 0.626 nan 8.370 nan 0.000 0.460 29 Q N -0.137 119.682 119.800 0.031 0.000 2.124 29 Q HA -0.076 4.263 4.340 -0.001 0.000 0.202 29 Q C 2.483 178.540 176.000 0.095 0.000 0.977 29 Q CA 0.651 56.484 55.803 0.051 0.000 0.850 29 Q CB -0.053 28.701 28.738 0.027 0.000 0.901 29 Q HN 0.338 nan 8.270 nan 0.000 0.429 30 L N -0.151 121.135 121.223 0.104 0.000 2.093 30 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 30 L C 2.534 179.547 176.870 0.239 0.000 1.085 30 L CA 0.586 55.560 54.840 0.224 0.000 0.755 30 L CB -0.370 41.819 42.059 0.217 0.000 0.904 30 L HN 0.153 nan 8.230 nan 0.000 0.435 31 I N -0.542 120.097 120.570 0.116 0.000 2.226 31 I HA -0.243 3.927 4.170 -0.001 0.000 0.245 31 I C 2.233 178.407 176.117 0.095 0.000 1.100 31 I CA 1.283 62.628 61.300 0.076 0.000 1.374 31 I CB -1.026 36.988 38.000 0.024 0.000 1.057 31 I HN 0.380 nan 8.210 nan 0.000 0.413 32 D N 0.244 120.704 120.400 0.100 0.000 2.123 32 D HA -0.157 4.483 4.640 -0.001 0.000 0.196 32 D C 2.321 178.707 176.300 0.143 0.000 0.992 32 D CA 1.967 56.029 54.000 0.102 0.000 0.833 32 D CB -0.659 40.195 40.800 0.091 0.000 0.954 32 D HN 0.388 nan 8.370 nan 0.000 0.455 33 T N 0.787 115.467 114.554 0.210 0.000 2.708 33 T HA -0.110 4.240 4.350 -0.001 0.000 0.266 33 T C 2.338 177.198 174.700 0.266 0.000 1.037 33 T CA 0.953 63.236 62.100 0.304 0.000 1.146 33 T CB -0.445 68.681 68.868 0.431 0.000 0.865 33 T HN 0.054 nan 8.240 nan 0.000 0.435 34 I N 1.309 122.006 120.570 0.211 0.000 2.163 34 I HA -0.102 4.067 4.170 -0.001 0.000 0.243 34 I C 2.527 178.667 176.117 0.039 0.000 1.085 34 I CA 0.933 62.270 61.300 0.062 0.000 1.347 34 I CB -1.346 36.654 38.000 0.001 0.000 1.044 34 I HN 0.393 nan 8.210 nan 0.000 0.408 35 L N -0.367 120.889 121.223 0.054 0.000 2.191 35 L HA -0.195 4.145 4.340 -0.001 0.000 0.212 35 L C 2.446 179.333 176.870 0.028 0.000 1.103 35 L CA 1.461 56.321 54.840 0.032 0.000 0.769 35 L CB -0.721 41.362 42.059 0.041 0.000 0.908 35 L HN 0.412 nan 8.230 nan 0.000 0.438 36 E N -0.173 120.059 120.200 0.053 0.000 2.427 36 E HA 0.146 4.495 4.350 -0.001 0.000 0.196 36 E C 0.693 177.304 176.600 0.019 0.000 1.028 36 E CA 0.394 56.818 56.400 0.040 0.000 0.864 36 E CB 0.197 29.934 29.700 0.061 0.000 0.813 36 E HN 0.447 nan 8.360 nan 0.000 0.514 37 G N -0.626 108.182 108.800 0.014 0.000 2.841 37 G HA2 -0.098 3.862 3.960 -0.001 0.000 0.684 37 G HA3 -0.098 3.862 3.960 -0.001 0.000 0.684 37 G C -0.058 174.853 174.900 0.018 0.000 1.273 37 G CA -0.689 44.393 45.100 -0.030 0.000 0.811 37 G HN -0.012 nan 8.290 nan 0.000 0.631 38 V N 1.547 121.425 119.914 -0.059 0.000 3.219 38 V HA 0.381 4.500 4.120 -0.001 0.000 0.240 38 V C 0.739 176.918 176.094 0.141 0.000 1.222 38 V CA 2.168 64.523 62.300 0.091 0.000 1.181 38 V CB -0.013 31.837 31.823 0.046 0.000 0.941 38 V HN 1.368 nan 8.190 nan 0.000 0.471 39 H N -2.299 116.769 119.070 -0.003 0.000 3.017 39 H HA 0.503 5.058 4.556 -0.001 0.000 0.346 39 H C -0.935 174.363 175.328 -0.051 0.000 1.286 39 H CA -0.950 55.077 56.048 -0.037 0.000 1.120 39 H CB 0.657 30.354 29.762 -0.109 0.000 1.860 39 H HN -0.004 nan 8.280 nan 0.000 0.542 40 D N 1.891 122.350 120.400 0.098 0.000 2.493 40 D HA -0.013 4.626 4.640 -0.001 0.000 0.240 40 D C -1.234 175.124 176.300 0.097 0.000 1.142 40 D CA -1.183 52.844 54.000 0.045 0.000 0.872 40 D CB 1.075 41.897 40.800 0.036 0.000 1.173 40 D HN 0.461 nan 8.370 nan 0.000 0.467 41 P HA -0.099 nan 4.420 nan 0.000 0.225 41 P C 0.427 177.747 177.300 0.033 0.000 1.148 41 P CA 0.754 63.850 63.100 -0.007 0.000 0.779 41 P CB 0.344 32.014 31.700 -0.050 0.000 0.780 42 D N -0.668 119.744 120.400 0.019 0.000 2.336 42 D HA 0.042 4.681 4.640 -0.001 0.000 0.229 42 D C 0.595 176.878 176.300 -0.029 0.000 1.061 42 D CA 0.498 54.494 54.000 -0.008 0.000 0.875 42 D CB 0.358 41.148 40.800 -0.017 0.000 0.904 42 D HN 0.083 nan 8.370 nan 0.000 0.525 43 R N 0.471 120.963 120.500 -0.014 0.000 2.807 43 R HA 0.475 4.815 4.340 -0.001 0.000 0.276 43 R C -0.660 175.500 176.300 -0.235 0.000 0.979 43 R CA -0.895 55.130 56.100 -0.125 0.000 0.928 43 R CB 1.636 31.851 30.300 -0.142 0.000 1.191 43 R HN -0.059 nan 8.270 nan 0.000 0.471 44 M N 4.255 123.656 119.600 -0.333 0.000 2.007 44 M HA 0.372 4.852 4.480 -0.001 0.000 0.285 44 M C -2.139 173.911 176.300 -0.416 0.000 0.893 44 M CA -2.342 52.706 55.300 -0.419 0.000 0.925 44 M CB 1.602 34.060 32.600 -0.237 0.000 1.568 44 M HN 0.210 nan 8.290 nan 0.000 0.414 45 P HA 0.109 nan 4.420 nan 0.000 0.240 45 P C -0.486 176.697 177.300 -0.196 0.000 1.190 45 P CA 0.637 63.494 63.100 -0.405 0.000 0.781 45 P CB -0.055 31.211 31.700 -0.724 0.000 0.931 46 F N -0.455 119.583 119.950 0.145 0.000 2.422 46 F HA 0.292 4.818 4.527 -0.001 0.000 0.333 46 F C 2.009 178.002 175.800 0.321 0.000 1.095 46 F CA -0.833 57.285 58.000 0.196 0.000 1.038 46 F CB 1.002 40.056 39.000 0.089 0.000 1.156 46 F HN -0.330 nan 8.300 nan 0.000 0.483 47 S N 0.832 116.800 115.700 0.448 0.000 2.359 47 S HA -0.097 4.373 4.470 -0.001 0.000 0.223 47 S C 0.617 175.389 174.600 0.286 0.000 1.039 47 S CA 0.816 59.220 58.200 0.341 0.000 1.042 47 S CB -0.081 63.234 63.200 0.192 0.000 0.915 47 S HN 0.299 nan 8.310 nan 0.000 0.439 48 V N 4.079 124.162 119.914 0.282 0.000 2.370 48 V HA 0.263 4.382 4.120 -0.001 0.000 0.279 48 V C -2.175 174.067 176.094 0.246 0.000 1.029 48 V CA -1.743 60.691 62.300 0.223 0.000 0.870 48 V CB 1.351 33.275 31.823 0.169 0.000 0.984 48 V HN 0.191 nan 8.190 nan 0.000 0.451 49 P HA 0.033 nan 4.420 nan 0.000 0.225 49 P C 1.112 178.429 177.300 0.029 0.000 1.768 49 P CA -0.235 62.916 63.100 0.084 0.000 0.943 49 P CB -0.232 31.502 31.700 0.057 0.000 1.936 50 W N 1.135 122.423 121.300 -0.019 0.000 2.374 50 W HA -0.136 4.524 4.660 -0.000 0.000 0.288 50 W C 0.607 177.070 176.519 -0.094 0.000 1.218 50 W CA 1.477 58.750 57.345 -0.121 0.000 1.245 50 W CB -2.397 26.893 29.460 -0.283 0.000 1.126 50 W HN 0.127 nan 8.180 nan 0.000 0.545 51 T N -0.711 113.502 114.554 -0.568 0.000 3.098 51 T HA -0.047 4.302 4.350 -0.001 0.000 0.266 51 T C 1.655 176.247 174.700 -0.179 0.000 1.145 51 T CA 0.680 62.505 62.100 -0.457 0.000 1.092 51 T CB -0.362 68.175 68.868 -0.552 0.000 0.908 51 T HN 0.014 nan 8.240 nan 0.000 0.526 52 R N 1.522 121.974 120.500 -0.081 0.000 2.193 52 R HA 0.377 4.716 4.340 -0.001 0.000 0.213 52 R C 1.449 177.741 176.300 -0.014 0.000 1.055 52 R CA 0.491 56.570 56.100 -0.035 0.000 0.995 52 R CB -0.982 29.314 30.300 -0.005 0.000 0.893 52 R HN 0.574 nan 8.270 nan 0.000 0.459 53 A N 1.956 124.783 122.820 0.011 0.000 2.555 53 A HA 0.072 4.391 4.320 -0.001 0.000 0.233 53 A C 0.683 178.277 177.584 0.017 0.000 1.060 53 A CA 0.224 52.281 52.037 0.033 0.000 0.759 53 A CB 0.095 19.136 19.000 0.068 0.000 0.995 53 A HN 0.413 nan 8.150 nan 0.000 0.506 54 S N 2.119 117.834 115.700 0.024 0.000 2.576 54 S HA 0.124 4.594 4.470 -0.001 0.000 0.272 54 S C 1.181 175.794 174.600 0.022 0.000 1.352 54 S CA 0.131 58.341 58.200 0.017 0.000 1.021 54 S CB 0.482 63.694 63.200 0.021 0.000 0.887 54 S HN 0.710 nan 8.310 nan 0.000 0.542 55 R N 1.128 121.636 120.500 0.013 0.000 2.133 55 R HA -0.177 4.163 4.340 -0.001 0.000 0.247 55 R C 2.183 178.502 176.300 0.032 0.000 1.151 55 R CA 2.302 58.413 56.100 0.017 0.000 0.971 55 R CB -0.392 29.915 30.300 0.011 0.000 0.866 55 R HN 0.812 nan 8.270 nan 0.000 0.447 56 E N -0.432 119.789 120.200 0.034 0.000 2.158 56 E HA -0.124 4.225 4.350 -0.001 0.000 0.191 56 E C 1.204 177.843 176.600 0.065 0.000 0.982 56 E CA 0.814 57.240 56.400 0.043 0.000 0.823 56 E CB 0.116 29.836 29.700 0.033 0.000 0.766 56 E HN 0.313 nan 8.360 nan 0.000 0.468 57 D N 0.430 120.873 120.400 0.071 0.000 2.277 57 D HA 0.014 4.654 4.640 -0.001 0.000 0.209 57 D C 2.026 178.394 176.300 0.114 0.000 0.970 57 D CA 0.235 54.298 54.000 0.104 0.000 0.874 57 D CB 0.032 40.887 40.800 0.092 0.000 0.982 57 D HN 0.078 nan 8.370 nan 0.000 0.504 58 L N 1.089 122.361 121.223 0.081 0.000 2.013 58 L HA -0.181 4.159 4.340 -0.001 0.000 0.212 58 L C -0.523 176.381 176.870 0.056 0.000 1.073 58 L CA 1.676 56.559 54.840 0.072 0.000 0.753 58 L CB -1.327 40.768 42.059 0.060 0.000 0.890 58 L HN 0.085 nan 8.230 nan 0.000 0.432 59 P HA -0.239 nan 4.420 nan 0.000 0.214 59 P C 1.552 178.887 177.300 0.057 0.000 1.163 59 P CA 1.499 64.630 63.100 0.052 0.000 0.883 59 P CB -0.104 31.640 31.700 0.073 0.000 0.788 60 F N 0.412 120.364 119.950 0.003 0.000 2.186 60 F HA -0.133 4.394 4.527 -0.001 0.000 0.299 60 F C 1.720 177.531 175.800 0.019 0.000 1.090 60 F CA 1.314 59.325 58.000 0.018 0.000 1.307 60 F CB -0.761 38.276 39.000 0.062 0.000 1.019 60 F HN -0.193 nan 8.300 nan 0.000 0.489 61 N N -0.026 118.654 118.700 -0.032 0.000 2.149 61 N HA -0.157 4.582 4.740 -0.001 0.000 0.188 61 N C 1.784 177.161 175.510 -0.221 0.000 1.019 61 N CA 2.061 55.040 53.050 -0.118 0.000 0.857 61 N CB -0.965 37.529 38.487 0.011 0.000 0.997 61 N HN 0.309 nan 8.380 nan 0.000 0.426 62 T N 1.601 116.034 114.554 -0.201 0.000 2.770 62 T HA 0.054 4.403 4.350 -0.001 0.000 0.263 62 T C 2.174 176.688 174.700 -0.309 0.000 1.039 62 T CA 0.486 62.445 62.100 -0.235 0.000 1.142 62 T CB -0.288 68.472 68.868 -0.180 0.000 0.868 62 T HN 0.109 nan 8.240 nan 0.000 0.435 63 L N 0.917 121.880 121.223 -0.434 0.000 2.012 63 L HA -0.160 4.180 4.340 -0.001 0.000 0.210 63 L C 2.929 179.390 176.870 -0.683 0.000 1.073 63 L CA 1.268 55.650 54.840 -0.763 0.000 0.748 63 L CB -0.691 40.836 42.059 -0.887 0.000 0.891 63 L HN 0.289 nan 8.230 nan 0.000 0.431 64 S N -0.976 114.390 115.700 -0.556 0.000 2.351 64 S HA -0.307 4.163 4.470 -0.001 0.000 0.220 64 S C 2.049 176.614 174.600 -0.058 0.000 1.035 64 S CA 1.770 59.813 58.200 -0.262 0.000 1.031 64 S CB -0.312 62.561 63.200 -0.544 0.000 0.928 64 S HN 0.568 nan 8.310 nan 0.000 0.433 65 H N 1.225 120.173 119.070 -0.203 0.000 2.265 65 H HA -0.074 4.481 4.556 -0.000 0.000 0.293 65 H C 2.010 177.274 175.328 -0.105 0.000 1.089 65 H CA 2.459 58.413 56.048 -0.156 0.000 1.244 65 H CB -0.702 28.910 29.762 -0.251 0.000 1.355 65 H HN 0.367 nan 8.280 nan 0.000 0.485 66 L N -1.322 119.776 121.223 -0.209 0.000 2.012 66 L HA -0.242 4.097 4.340 -0.001 0.000 0.210 66 L C 2.505 179.333 176.870 -0.070 0.000 1.073 66 L CA 1.071 55.787 54.840 -0.207 0.000 0.748 66 L CB -0.564 41.372 42.059 -0.204 0.000 0.891 66 L HN 0.429 nan 8.230 nan 0.000 0.431 67 W N 0.775 122.017 121.300 -0.095 0.000 2.321 67 W HA -0.214 4.446 4.660 -0.001 0.000 0.306 67 W C 2.663 179.137 176.519 -0.075 0.000 1.217 67 W CA 1.228 58.536 57.345 -0.061 0.000 1.257 67 W CB -0.799 28.625 29.460 -0.061 0.000 1.145 67 W HN 0.334 nan 8.180 nan 0.000 0.509 68 Q N -0.596 119.279 119.800 0.126 0.000 2.119 68 Q HA -0.192 4.148 4.340 -0.001 0.000 0.201 68 Q C 2.251 178.241 176.000 -0.016 0.000 0.972 68 Q CA 1.298 57.121 55.803 0.034 0.000 0.847 68 Q CB -0.348 28.395 28.738 0.008 0.000 0.903 68 Q HN 0.389 nan 8.270 nan 0.000 0.433 69 Q N 0.170 119.913 119.800 -0.095 0.000 2.046 69 Q HA -0.110 4.230 4.340 -0.001 0.000 0.200 69 Q C 2.146 178.176 176.000 0.050 0.000 0.975 69 Q CA 0.909 56.667 55.803 -0.075 0.000 0.836 69 Q CB 0.027 28.647 28.738 -0.198 0.000 0.896 69 Q HN 0.371 nan 8.270 nan 0.000 0.428 70 L N -0.034 121.230 121.223 0.068 0.000 2.012 70 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 70 L C 2.437 179.346 176.870 0.065 0.000 1.073 70 L CA 1.230 56.138 54.840 0.114 0.000 0.748 70 L CB -0.550 41.610 42.059 0.169 0.000 0.891 70 L HN 0.214 nan 8.230 nan 0.000 0.431 71 A N -0.105 122.739 122.820 0.041 0.000 2.014 71 A HA -0.016 4.304 4.320 -0.001 0.000 0.218 71 A C 2.224 179.807 177.584 -0.001 0.000 1.163 71 A CA 1.315 53.339 52.037 -0.021 0.000 0.652 71 A CB -0.852 18.137 19.000 -0.018 0.000 0.808 71 A HN 0.444 nan 8.150 nan 0.000 0.449 72 G N -1.715 107.112 108.800 0.046 0.000 2.920 72 G HA2 0.174 4.134 3.960 -0.001 0.000 0.208 72 G HA3 0.174 4.134 3.960 -0.001 0.000 0.208 72 G C 0.307 175.271 174.900 0.106 0.000 1.159 72 G CA -0.420 44.711 45.100 0.051 0.000 0.784 72 G HN 0.385 nan 8.290 nan 0.000 0.535 73 F N 1.849 121.818 119.950 0.032 0.000 2.569 73 F HA 0.282 4.808 4.527 -0.001 0.000 0.395 73 F C 0.524 176.374 175.800 0.082 0.000 1.028 73 F CA 0.413 58.480 58.000 0.111 0.000 1.158 73 F CB 0.371 39.478 39.000 0.179 0.000 1.023 73 F HN -0.126 nan 8.300 nan 0.000 0.547 74 K N 5.958 126.209 120.400 -0.249 0.000 2.468 74 K HA 0.223 4.543 4.320 -0.001 0.000 0.252 74 K C 0.686 177.123 176.600 -0.272 0.000 0.932 74 K CA -1.001 55.219 56.287 -0.112 0.000 0.794 74 K CB 2.059 34.539 32.500 -0.033 0.000 1.241 74 K HN 0.599 nan 8.250 nan 0.000 0.428 75 R N 1.180 121.643 120.500 -0.062 0.000 2.140 75 R HA -0.236 4.104 4.340 -0.001 0.000 0.250 75 R C 0.145 176.556 176.300 0.184 0.000 1.150 75 R CA 2.242 58.379 56.100 0.061 0.000 0.966 75 R CB 0.069 30.443 30.300 0.124 0.000 0.869 75 R HN 0.590 nan 8.270 nan 0.000 0.445 76 D N -0.511 119.934 120.400 0.074 0.000 2.339 76 D HA 0.037 4.677 4.640 -0.001 0.000 0.217 76 D C -0.629 175.634 176.300 -0.061 0.000 1.050 76 D CA 0.585 54.607 54.000 0.036 0.000 0.856 76 D CB 0.356 41.168 40.800 0.021 0.000 0.922 76 D HN 0.174 nan 8.370 nan 0.000 0.518 77 D N 0.669 121.003 120.400 -0.110 0.000 2.296 77 D HA 0.039 4.678 4.640 -0.001 0.000 0.224 77 D C -1.361 174.829 176.300 -0.183 0.000 1.324 77 D CA -0.624 53.263 54.000 -0.189 0.000 0.940 77 D CB 0.157 40.893 40.800 -0.106 0.000 1.492 77 D HN 0.023 nan 8.370 nan 0.000 0.531 78 W N 1.866 123.012 121.300 -0.257 0.000 3.031 78 W HA 0.753 5.413 4.660 -0.001 0.000 0.337 78 W C -1.462 175.005 176.519 -0.087 0.000 1.187 78 W CA -1.210 55.933 57.345 -0.336 0.000 1.166 78 W CB 1.389 30.333 29.460 -0.859 0.000 1.437 78 W HN 0.250 nan 8.180 nan 0.000 0.551 79 S N 2.039 117.983 115.700 0.407 0.000 2.614 79 S HA 0.635 5.104 4.470 -0.001 0.000 0.275 79 S C -1.545 173.290 174.600 0.391 0.000 1.161 79 S CA -0.630 57.764 58.200 0.324 0.000 0.969 79 S CB 0.879 64.154 63.200 0.125 0.000 1.059 79 S HN 0.498 nan 8.310 nan 0.000 0.482 80 L N 6.234 127.683 121.223 0.378 0.000 2.366 80 L HA 0.457 4.796 4.340 -0.001 0.000 0.266 80 L C -2.387 174.547 176.870 0.108 0.000 1.010 80 L CA -1.853 53.133 54.840 0.244 0.000 0.879 80 L CB 2.014 44.215 42.059 0.236 0.000 1.228 80 L HN 0.471 nan 8.230 nan 0.000 0.439 81 P HA 0.224 nan 4.420 nan 0.000 0.274 81 P C -0.592 176.678 177.300 -0.050 0.000 1.504 81 P CA -0.218 62.885 63.100 0.005 0.000 1.011 81 P CB 0.451 32.149 31.700 -0.003 0.000 1.366 82 L N 2.688 123.865 121.223 -0.076 0.000 2.313 82 L HA 0.436 4.775 4.340 -0.001 0.000 0.282 82 L C 1.120 177.902 176.870 -0.146 0.000 1.092 82 L CA -0.763 54.003 54.840 -0.124 0.000 0.831 82 L CB 0.600 42.567 42.059 -0.154 0.000 1.159 82 L HN 0.285 nan 8.230 nan 0.000 0.442 83 A N 4.309 127.046 122.820 -0.138 0.000 2.477 83 A HA 0.433 4.753 4.320 -0.001 0.000 0.246 83 A C -0.065 177.406 177.584 -0.188 0.000 1.078 83 A CA -0.262 51.675 52.037 -0.168 0.000 0.770 83 A CB 0.325 19.256 19.000 -0.115 0.000 1.011 83 A HN 0.463 nan 8.150 nan 0.000 0.494 84 V N 4.087 123.855 119.914 -0.244 0.000 2.398 84 V HA 0.406 4.526 4.120 -0.001 0.000 0.286 84 V C -0.046 175.886 176.094 -0.270 0.000 1.026 84 V CA -0.216 61.938 62.300 -0.244 0.000 0.868 84 V CB 0.877 32.543 31.823 -0.261 0.000 0.982 84 V HN 0.696 nan 8.190 nan 0.000 0.443 85 L N 5.091 126.170 121.223 -0.241 0.000 2.346 85 L HA 0.719 5.059 4.340 -0.001 0.000 0.276 85 L C -0.755 175.946 176.870 -0.281 0.000 1.006 85 L CA -0.928 53.767 54.840 -0.242 0.000 0.817 85 L CB 2.085 44.048 42.059 -0.160 0.000 1.272 85 L HN 0.289 nan 8.230 nan 0.000 0.421 86 V N 1.392 121.115 119.914 -0.318 0.000 2.350 86 V HA 0.165 4.285 4.120 -0.001 0.000 0.285 86 V C -0.083 175.913 176.094 -0.165 0.000 1.014 86 V CA -0.186 61.940 62.300 -0.290 0.000 0.831 86 V CB 1.149 32.718 31.823 -0.424 0.000 1.000 86 V HN 0.924 nan 8.190 nan 0.000 0.433 87 D N 4.751 125.086 120.400 -0.108 0.000 2.697 87 D HA -0.182 4.457 4.640 -0.001 0.000 0.235 87 D C 1.274 177.536 176.300 -0.064 0.000 1.167 87 D CA 1.922 55.883 54.000 -0.065 0.000 0.656 87 D CB -1.001 39.776 40.800 -0.038 0.000 1.025 87 D HN 1.412 nan 8.370 nan 0.000 0.419 88 G N -0.213 108.540 108.800 -0.078 0.000 2.162 88 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.260 88 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.260 88 G C 0.143 175.001 174.900 -0.071 0.000 0.976 88 G CA 0.521 45.582 45.100 -0.065 0.000 0.655 88 G HN 0.515 nan 8.290 nan 0.000 0.533 89 R N 0.128 120.568 120.500 -0.100 0.000 2.445 89 R HA 0.733 5.072 4.340 -0.001 0.000 0.308 89 R C 0.248 176.449 176.300 -0.166 0.000 0.961 89 R CA -0.317 55.724 56.100 -0.099 0.000 0.862 89 R CB 1.328 31.586 30.300 -0.070 0.000 1.144 89 R HN 0.690 nan 8.270 nan 0.000 0.447 90 A N 2.531 125.278 122.820 -0.123 0.000 2.395 90 A HA 0.247 4.567 4.320 -0.001 0.000 0.286 90 A C 1.220 178.686 177.584 -0.196 0.000 1.193 90 A CA -0.420 51.528 52.037 -0.149 0.000 0.852 90 A CB -0.030 18.927 19.000 -0.071 0.000 1.118 90 A HN 0.659 nan 8.150 nan 0.000 0.524 91 V N 0.975 120.675 119.914 -0.357 0.000 3.644 91 V HA 0.633 4.752 4.120 -0.001 0.000 0.267 91 V C 0.729 176.656 176.094 -0.277 0.000 1.277 91 V CA 0.805 62.803 62.300 -0.503 0.000 1.096 91 V CB -0.717 30.499 31.823 -1.011 0.000 0.828 91 V HN 1.558 nan 8.190 nan 0.000 0.446 92 G N -0.823 107.703 108.800 -0.456 0.000 2.321 92 G HA2 0.482 4.442 3.960 -0.001 0.000 0.296 92 G HA3 0.482 4.442 3.960 -0.001 0.000 0.296 92 G C -1.886 172.458 174.900 -0.927 0.000 1.287 92 G CA 0.082 44.611 45.100 -0.951 0.000 0.846 92 G HN 0.437 nan 8.290 nan 0.000 0.508 93 V N 0.335 119.548 119.914 -1.170 0.000 2.638 93 V HA 0.669 4.788 4.120 -0.001 0.000 0.306 93 V C -0.757 175.113 176.094 -0.373 0.000 1.052 93 V CA -0.555 61.357 62.300 -0.647 0.000 0.885 93 V CB 1.754 33.264 31.823 -0.522 0.000 0.999 93 V HN 0.826 nan 8.190 nan 0.000 0.424 94 Q N 3.591 123.275 119.800 -0.193 0.000 2.413 94 Q HA 0.723 5.062 4.340 -0.001 0.000 0.258 94 Q C -0.379 175.604 176.000 -0.028 0.000 1.037 94 Q CA -0.092 55.669 55.803 -0.070 0.000 0.764 94 Q CB 1.431 30.141 28.738 -0.046 0.000 1.217 94 Q HN 0.965 nan 8.270 nan 0.000 0.490 95 A N 3.282 126.118 122.820 0.025 0.000 2.302 95 A HA 0.755 5.075 4.320 -0.001 0.000 0.285 95 A C -1.267 176.378 177.584 0.100 0.000 1.105 95 A CA -0.503 51.573 52.037 0.065 0.000 0.816 95 A CB 0.718 19.775 19.000 0.094 0.000 1.067 95 A HN 0.697 nan 8.150 nan 0.000 0.489 96 L N 1.200 122.514 121.223 0.152 0.000 2.431 96 L HA 0.716 5.056 4.340 -0.001 0.000 0.266 96 L C -0.080 176.958 176.870 0.280 0.000 0.978 96 L CA 0.414 55.377 54.840 0.204 0.000 0.822 96 L CB 2.232 44.450 42.059 0.265 0.000 1.310 96 L HN 1.048 nan 8.230 nan 0.000 0.409 97 S N 2.005 117.740 115.700 0.057 0.000 2.638 97 S HA 0.940 5.409 4.470 -0.001 0.000 0.274 97 S C -0.998 173.182 174.600 -0.700 0.000 1.157 97 S CA -0.591 57.461 58.200 -0.247 0.000 0.826 97 S CB 1.787 64.926 63.200 -0.101 0.000 1.139 97 S HN 0.834 nan 8.310 nan 0.000 0.474 98 S N -0.015 114.974 115.700 -1.185 0.000 2.542 98 S HA 0.517 4.987 4.470 -0.001 0.000 0.276 98 S C -2.009 172.154 174.600 -0.728 0.000 1.148 98 S CA -0.702 56.950 58.200 -0.914 0.000 0.886 98 S CB 1.432 64.075 63.200 -0.929 0.000 1.109 98 S HN 0.828 nan 8.310 nan 0.000 0.458 99 K N 2.227 122.418 120.400 -0.349 0.000 2.274 99 K HA 0.335 4.655 4.320 -0.001 0.000 0.262 99 K C -0.915 175.616 176.600 -0.116 0.000 0.961 99 K CA -0.299 55.857 56.287 -0.218 0.000 0.833 99 K CB 0.613 33.028 32.500 -0.142 0.000 1.102 99 K HN 0.778 nan 8.250 nan 0.000 0.436 100 D N 3.328 123.690 120.400 -0.064 0.000 2.800 100 D HA -0.237 4.402 4.640 -0.001 0.000 0.232 100 D C 0.505 176.828 176.300 0.038 0.000 1.137 100 D CA 0.658 54.656 54.000 -0.002 0.000 0.718 100 D CB -1.328 39.456 40.800 -0.026 0.000 1.084 100 D HN 0.592 nan 8.370 nan 0.000 0.432 101 F N 0.966 120.894 119.950 -0.036 0.000 2.120 101 F HA -0.110 4.417 4.527 -0.001 0.000 0.300 101 F C -0.807 175.043 175.800 0.083 0.000 1.095 101 F CA 1.740 59.765 58.000 0.042 0.000 1.249 101 F CB -0.938 38.208 39.000 0.243 0.000 0.995 101 F HN 0.108 nan 8.300 nan 0.000 0.480 102 P HA -0.183 nan 4.420 nan 0.000 0.218 102 P C 2.098 179.293 177.300 -0.175 0.000 1.148 102 P CA 2.115 65.164 63.100 -0.085 0.000 0.822 102 P CB -0.106 31.640 31.700 0.076 0.000 0.784 103 I N -1.394 119.101 120.570 -0.125 0.000 2.385 103 I HA -0.105 4.064 4.170 -0.001 0.000 0.244 103 I C 2.599 178.624 176.117 -0.153 0.000 1.089 103 I CA 2.022 63.255 61.300 -0.112 0.000 1.410 103 I CB -2.186 35.778 38.000 -0.059 0.000 1.117 103 I HN 0.207 nan 8.210 nan 0.000 0.429 104 T N -2.915 111.540 114.554 -0.164 0.000 2.978 104 T HA -0.101 4.249 4.350 -0.001 0.000 0.262 104 T C 1.310 175.881 174.700 -0.214 0.000 1.063 104 T CA 0.397 62.412 62.100 -0.141 0.000 1.140 104 T CB -0.183 68.635 68.868 -0.083 0.000 0.886 104 T HN 0.354 nan 8.240 nan 0.000 0.470 105 R N 1.170 121.401 120.500 -0.447 0.000 3.641 105 R HA -0.136 4.203 4.340 -0.001 0.000 0.286 105 R C -0.188 176.014 176.300 -0.162 0.000 1.153 105 R CA 0.797 56.533 56.100 -0.606 0.000 0.775 105 R CB -2.544 27.509 30.300 -0.413 0.000 1.215 105 R HN 0.837 nan 8.270 nan 0.000 0.474 106 Q N 0.459 120.254 119.800 -0.009 0.000 2.321 106 Q HA 0.536 4.876 4.340 -0.001 0.000 0.270 106 Q C -0.416 175.641 176.000 0.094 0.000 1.032 106 Q CA -0.674 55.151 55.803 0.037 0.000 0.784 106 Q CB 2.166 30.901 28.738 -0.005 0.000 1.264 106 Q HN 0.172 nan 8.270 nan 0.000 0.448 107 V N 0.851 120.778 119.914 0.023 0.000 2.815 107 V HA 0.736 4.855 4.120 -0.001 0.000 0.314 107 V C -0.825 175.256 176.094 -0.022 0.000 1.064 107 V CA -0.731 61.540 62.300 -0.049 0.000 0.952 107 V CB 1.847 33.628 31.823 -0.071 0.000 1.020 107 V HN 0.925 nan 8.190 nan 0.000 0.439 108 D N 2.065 122.445 120.400 -0.032 0.000 2.497 108 D HA 0.766 5.406 4.640 -0.001 0.000 0.243 108 D C -0.437 175.897 176.300 0.058 0.000 1.039 108 D CA -0.186 53.837 54.000 0.038 0.000 1.052 108 D CB 2.089 42.908 40.800 0.032 0.000 1.344 108 D HN 1.017 nan 8.370 nan 0.000 0.553 109 S N -1.576 114.182 115.700 0.097 0.000 2.661 109 S HA 0.891 5.360 4.470 -0.001 0.000 0.285 109 S C -0.222 174.441 174.600 0.105 0.000 1.138 109 S CA -0.743 57.520 58.200 0.105 0.000 0.855 109 S CB 1.769 65.047 63.200 0.130 0.000 1.136 109 S HN 0.966 nan 8.310 nan 0.000 0.484 110 G N 0.059 108.932 108.800 0.121 0.000 2.733 110 G HA2 0.669 4.628 3.960 -0.001 0.000 0.297 110 G HA3 0.669 4.628 3.960 -0.001 0.000 0.297 110 G C -1.197 173.811 174.900 0.180 0.000 1.422 110 G CA -0.484 44.715 45.100 0.164 0.000 0.942 110 G HN 1.515 nan 8.290 nan 0.000 0.510 111 S N 0.345 116.202 115.700 0.262 0.000 2.541 111 S HA 0.878 5.347 4.470 -0.001 0.000 0.271 111 S C -1.156 173.724 174.600 0.467 0.000 1.133 111 S CA -0.973 57.362 58.200 0.224 0.000 0.876 111 S CB 1.922 65.207 63.200 0.142 0.000 1.105 111 S HN 1.615 nan 8.310 nan 0.000 0.470 112 W N 0.661 122.143 121.300 0.303 0.000 3.213 112 W HA 0.740 5.400 4.660 0.000 0.000 0.318 112 W C -2.873 173.818 176.519 0.287 0.000 1.248 112 W CA -1.229 56.352 57.345 0.394 0.000 1.187 112 W CB 0.647 30.489 29.460 0.638 0.000 1.403 112 W HN 0.693 nan 8.180 nan 0.000 0.556 113 L N 1.991 123.554 121.223 0.567 0.000 2.381 113 L HA 0.621 4.960 4.340 -0.001 0.000 0.268 113 L C 1.005 178.292 176.870 0.695 0.000 0.997 113 L CA -0.926 54.175 54.840 0.435 0.000 0.818 113 L CB 2.088 44.350 42.059 0.338 0.000 1.310 113 L HN 0.730 nan 8.230 nan 0.000 0.416 114 G N 1.083 110.320 108.800 0.729 0.000 2.368 114 G HA2 0.069 4.029 3.960 -0.001 0.000 0.233 114 G HA3 0.069 4.029 3.960 -0.001 0.000 0.233 114 G C 0.749 175.890 174.900 0.403 0.000 1.267 114 G CA -0.276 45.201 45.100 0.627 0.000 0.873 114 G HN 0.601 nan 8.290 nan 0.000 0.539 115 L N 2.216 123.572 121.223 0.222 0.000 2.013 115 L HA -0.146 4.194 4.340 -0.001 0.000 0.212 115 L C 3.016 179.919 176.870 0.054 0.000 1.073 115 L CA 2.472 57.387 54.840 0.125 0.000 0.753 115 L CB -0.482 41.611 42.059 0.058 0.000 0.890 115 L HN 0.826 nan 8.230 nan 0.000 0.432 116 R N -2.376 118.070 120.500 -0.090 0.000 2.328 116 R HA -0.161 4.179 4.340 -0.001 0.000 0.207 116 R C 1.048 177.259 176.300 -0.148 0.000 1.056 116 R CA 1.379 57.362 56.100 -0.195 0.000 1.016 116 R CB -0.601 29.474 30.300 -0.375 0.000 0.872 116 R HN 0.395 nan 8.270 nan 0.000 0.471 117 Y N 0.808 121.265 120.300 0.263 0.000 2.449 117 Y HA 0.274 4.824 4.550 -0.000 0.000 0.254 117 Y C 0.445 176.581 175.900 0.394 0.000 1.140 117 Y CA -0.561 57.774 58.100 0.391 0.000 1.272 117 Y CB 0.252 38.918 38.460 0.343 0.000 1.114 117 Y HN 0.060 nan 8.280 nan 0.000 0.525 118 Q N -0.147 119.838 119.800 0.308 0.000 2.354 118 Q HA 0.409 4.749 4.340 -0.001 0.000 0.244 118 Q C 1.022 176.934 176.000 -0.147 0.000 0.969 118 Q CA 0.652 56.535 55.803 0.133 0.000 0.885 118 Q CB 0.718 29.518 28.738 0.104 0.000 1.241 118 Q HN 0.516 nan 8.270 nan 0.000 0.461 119 G N 1.077 109.761 108.800 -0.193 0.000 2.132 119 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.228 119 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.228 119 G C 0.048 174.610 174.900 -0.564 0.000 1.000 119 G CA -0.145 44.742 45.100 -0.356 0.000 0.693 119 G HN 0.780 nan 8.290 nan 0.000 0.515 120 H N -0.931 118.038 119.070 -0.168 0.000 2.916 120 H HA 0.370 4.926 4.556 -0.001 0.000 0.262 120 H C 1.879 176.978 175.328 -0.382 0.000 1.178 120 H CA 0.290 56.139 56.048 -0.332 0.000 1.090 120 H CB 0.700 30.132 29.762 -0.551 0.000 1.657 120 H HN 1.337 nan 8.280 nan 0.000 0.601 121 G N 1.068 109.791 108.800 -0.128 0.000 2.176 121 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.253 121 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.253 121 G C 0.657 175.588 174.900 0.053 0.000 0.979 121 G CA 0.459 45.533 45.100 -0.042 0.000 0.641 121 G HN 0.344 nan 8.290 nan 0.000 0.530 122 Y N 0.621 120.976 120.300 0.092 0.000 2.242 122 Y HA 0.093 4.643 4.550 -0.001 0.000 0.291 122 Y C 2.881 178.810 175.900 0.048 0.000 1.137 122 Y CA 1.502 59.642 58.100 0.066 0.000 1.181 122 Y CB -0.945 37.560 38.460 0.076 0.000 0.989 122 Y HN 0.267 nan 8.280 nan 0.000 0.527 123 G N -1.204 107.717 108.800 0.201 0.000 2.408 123 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.217 123 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.217 123 G C 1.722 176.682 174.900 0.099 0.000 1.150 123 G CA 1.485 46.663 45.100 0.130 0.000 0.776 123 G HN 0.352 nan 8.290 nan 0.000 0.542 124 T N 0.067 114.675 114.554 0.089 0.000 2.904 124 T HA -0.027 4.323 4.350 -0.001 0.000 0.267 124 T C 2.084 176.849 174.700 0.108 0.000 1.059 124 T CA 1.425 63.575 62.100 0.083 0.000 1.137 124 T CB 0.033 68.937 68.868 0.060 0.000 0.879 124 T HN 0.538 nan 8.240 nan 0.000 0.467 125 E N 1.080 121.351 120.200 0.119 0.000 2.086 125 E HA -0.059 4.291 4.350 -0.001 0.000 0.190 125 E C 2.328 178.993 176.600 0.108 0.000 0.975 125 E CA 0.589 57.059 56.400 0.117 0.000 0.813 125 E CB -0.125 29.657 29.700 0.137 0.000 0.768 125 E HN 0.600 nan 8.360 nan 0.000 0.457 126 M N -0.351 119.308 119.600 0.097 0.000 2.254 126 M HA -0.003 4.477 4.480 -0.001 0.000 0.265 126 M C 2.210 178.561 176.300 0.085 0.000 1.066 126 M CA 1.261 56.596 55.300 0.059 0.000 1.123 126 M CB -0.178 32.432 32.600 0.018 0.000 1.388 126 M HN -0.127 nan 8.290 nan 0.000 0.425 127 R N 1.335 121.902 120.500 0.113 0.000 2.073 127 R HA 0.016 4.355 4.340 -0.001 0.000 0.234 127 R C 2.416 178.843 176.300 0.212 0.000 1.134 127 R CA 2.236 58.431 56.100 0.157 0.000 0.952 127 R CB -0.967 29.431 30.300 0.163 0.000 0.850 127 R HN 0.578 nan 8.270 nan 0.000 0.433 128 A N 0.153 123.100 122.820 0.211 0.000 1.940 128 A HA -0.145 4.174 4.320 -0.001 0.000 0.219 128 A C 2.333 180.095 177.584 0.295 0.000 1.176 128 A CA 1.948 54.147 52.037 0.270 0.000 0.631 128 A CB -1.046 18.076 19.000 0.202 0.000 0.814 128 A HN 0.509 nan 8.150 nan 0.000 0.446 129 A N -0.072 122.867 122.820 0.198 0.000 1.858 129 A HA -0.024 4.296 4.320 -0.001 0.000 0.216 129 A C 2.352 180.060 177.584 0.207 0.000 1.190 129 A CA 2.392 54.531 52.037 0.170 0.000 0.617 129 A CB -1.326 17.716 19.000 0.070 0.000 0.827 129 A HN 1.173 nan 8.150 nan 0.000 0.443 130 V N -1.715 118.292 119.914 0.155 0.000 2.515 130 V HA -0.165 3.955 4.120 -0.001 0.000 0.250 130 V C 2.262 178.459 176.094 0.171 0.000 1.058 130 V CA 1.865 64.258 62.300 0.155 0.000 1.064 130 V CB -1.035 30.851 31.823 0.105 0.000 0.675 130 V HN 0.443 nan 8.190 nan 0.000 0.461 131 L N -1.145 120.197 121.223 0.197 0.000 2.093 131 L HA -0.103 4.236 4.340 -0.001 0.000 0.208 131 L C 2.659 179.566 176.870 0.061 0.000 1.085 131 L CA 2.365 57.286 54.840 0.135 0.000 0.755 131 L CB -0.825 41.419 42.059 0.308 0.000 0.904 131 L HN 0.435 nan 8.230 nan 0.000 0.435 132 Y N 0.194 120.626 120.300 0.220 0.000 2.145 132 Y HA -0.344 4.205 4.550 -0.001 0.000 0.286 132 Y C 2.486 178.404 175.900 0.031 0.000 1.145 132 Y CA 1.568 59.824 58.100 0.260 0.000 1.148 132 Y CB -0.362 38.302 38.460 0.339 0.000 0.981 132 Y HN 0.082 nan 8.280 nan 0.000 0.507 133 F N 0.751 120.688 119.950 -0.023 0.000 2.069 133 F HA -0.244 4.282 4.527 -0.001 0.000 0.298 133 F C 2.378 177.902 175.800 -0.459 0.000 1.113 133 F CA 1.931 59.773 58.000 -0.264 0.000 1.214 133 F CB -1.159 37.695 39.000 -0.243 0.000 0.978 133 F HN 0.101 nan 8.300 nan 0.000 0.474 134 A N -0.188 122.331 122.820 -0.502 0.000 1.883 134 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 134 A C 2.154 179.274 177.584 -0.774 0.000 1.186 134 A CA 2.079 53.700 52.037 -0.693 0.000 0.624 134 A CB -1.513 17.148 19.000 -0.565 0.000 0.822 134 A HN 0.446 nan 8.150 nan 0.000 0.444 135 F N -0.621 118.883 119.950 -0.744 0.000 2.219 135 F HA 0.160 4.687 4.527 -0.001 0.000 0.294 135 F C 2.721 178.129 175.800 -0.653 0.000 1.086 135 F CA 0.955 58.466 58.000 -0.814 0.000 1.330 135 F CB -0.312 37.761 39.000 -1.546 0.000 1.047 135 F HN 0.243 nan 8.300 nan 0.000 0.495 136 A N -0.809 121.657 122.820 -0.589 0.000 1.975 136 A HA 0.006 4.325 4.320 -0.001 0.000 0.215 136 A C 2.033 179.364 177.584 -0.422 0.000 1.170 136 A CA 1.122 52.857 52.037 -0.503 0.000 0.656 136 A CB -0.148 18.295 19.000 -0.929 0.000 0.821 136 A HN 0.190 nan 8.150 nan 0.000 0.449 137 E N -0.225 119.610 120.200 -0.608 0.000 2.152 137 E HA 0.166 4.516 4.350 -0.001 0.000 0.195 137 E C 1.894 178.135 176.600 -0.598 0.000 0.934 137 E CA 0.383 56.393 56.400 -0.650 0.000 0.869 137 E CB -0.329 28.677 29.700 -1.157 0.000 0.842 137 E HN 0.535 nan 8.360 nan 0.000 0.472 138 L N 0.922 121.643 121.223 -0.835 0.000 2.478 138 L HA 0.044 4.384 4.340 -0.001 0.000 0.223 138 L C -0.009 176.842 176.870 -0.032 0.000 1.140 138 L CA 0.417 54.960 54.840 -0.495 0.000 0.842 138 L CB -0.457 41.117 42.059 -0.808 0.000 0.953 138 L HN 0.132 nan 8.230 nan 0.000 0.452 139 E N -0.470 119.642 120.200 -0.147 0.000 2.389 139 E HA -0.210 4.139 4.350 -0.001 0.000 0.243 139 E C 0.461 177.048 176.600 -0.022 0.000 1.154 139 E CA 0.119 56.481 56.400 -0.063 0.000 0.723 139 E CB -1.334 28.351 29.700 -0.025 0.000 1.261 139 E HN 0.530 nan 8.360 nan 0.000 0.390 140 A N 0.408 123.190 122.820 -0.063 0.000 2.492 140 A HA 0.074 4.393 4.320 -0.001 0.000 0.236 140 A C 1.099 178.582 177.584 -0.168 0.000 1.078 140 A CA 0.646 52.605 52.037 -0.131 0.000 0.773 140 A CB 0.421 19.147 19.000 -0.455 0.000 1.023 140 A HN 0.396 nan 8.150 nan 0.000 0.504 141 Q N -0.734 119.009 119.800 -0.094 0.000 2.431 141 Q HA 0.290 4.629 4.340 -0.001 0.000 0.244 141 Q C -0.748 175.365 176.000 0.188 0.000 0.880 141 Q CA 0.396 56.251 55.803 0.086 0.000 0.954 141 Q CB 0.940 29.684 28.738 0.012 0.000 1.105 141 Q HN 0.540 nan 8.270 nan 0.000 0.558 142 V N 0.173 120.106 119.914 0.032 0.000 2.971 142 V HA 0.763 4.883 4.120 -0.001 0.000 0.309 142 V C -1.375 174.705 176.094 -0.024 0.000 1.130 142 V CA -0.990 61.362 62.300 0.087 0.000 0.964 142 V CB 1.894 33.755 31.823 0.064 0.000 1.029 142 V HN 0.111 nan 8.190 nan 0.000 0.427 143 A N 2.068 124.919 122.820 0.051 0.000 2.371 143 A HA 0.970 5.290 4.320 -0.001 0.000 0.311 143 A C -0.223 177.474 177.584 0.189 0.000 1.068 143 A CA -0.253 51.809 52.037 0.042 0.000 0.744 143 A CB 1.896 20.899 19.000 0.004 0.000 1.239 143 A HN 1.115 nan 8.150 nan 0.000 0.435 144 T N -1.281 113.423 114.554 0.249 0.000 2.916 144 T HA 0.855 5.204 4.350 -0.001 0.000 0.292 144 T C -0.205 174.686 174.700 0.319 0.000 1.055 144 T CA -0.406 61.889 62.100 0.325 0.000 1.009 144 T CB 1.732 70.699 68.868 0.166 0.000 1.118 144 T HN 1.453 nan 8.240 nan 0.000 0.497 145 S N -0.025 115.835 115.700 0.267 0.000 2.625 145 S HA 0.816 5.285 4.470 -0.001 0.000 0.271 145 S C -1.735 172.951 174.600 0.144 0.000 1.161 145 S CA -1.046 57.230 58.200 0.127 0.000 0.820 145 S CB 1.384 64.538 63.200 -0.077 0.000 1.137 145 S HN 1.231 nan 8.310 nan 0.000 0.470 146 R N 0.456 121.006 120.500 0.084 0.000 2.707 146 R HA 0.850 5.190 4.340 -0.001 0.000 0.272 146 R C -1.644 174.656 176.300 0.000 0.000 1.011 146 R CA -0.777 55.352 56.100 0.048 0.000 0.893 146 R CB 1.505 31.766 30.300 -0.065 0.000 1.233 146 R HN 0.433 nan 8.270 nan 0.000 0.464 147 S N 1.400 117.112 115.700 0.019 0.000 2.540 147 S HA 0.508 4.978 4.470 -0.001 0.000 0.275 147 S C -1.030 173.540 174.600 -0.049 0.000 1.123 147 S CA -0.736 57.452 58.200 -0.021 0.000 0.907 147 S CB 0.812 64.095 63.200 0.138 0.000 1.081 147 S HN 0.377 nan 8.310 nan 0.000 0.476 148 F N 1.476 121.439 119.950 0.021 0.000 2.563 148 F HA 0.081 4.608 4.527 -0.000 0.000 0.363 148 F C 1.877 177.679 175.800 0.004 0.000 1.123 148 F CA -0.378 57.619 58.000 -0.005 0.000 1.307 148 F CB 0.181 39.156 39.000 -0.042 0.000 1.115 148 F HN 0.372 nan 8.300 nan 0.000 0.592 149 V N 1.573 121.622 119.914 0.225 0.000 2.453 149 V HA -0.283 3.837 4.120 -0.001 0.000 0.252 149 V C 1.599 177.745 176.094 0.086 0.000 1.068 149 V CA 2.220 64.592 62.300 0.119 0.000 1.070 149 V CB -0.717 31.152 31.823 0.077 0.000 0.664 149 V HN 0.815 nan 8.190 nan 0.000 0.461 150 D N -0.765 119.680 120.400 0.075 0.000 2.370 150 D HA -0.040 4.599 4.640 -0.001 0.000 0.230 150 D C 0.648 176.960 176.300 0.019 0.000 1.143 150 D CA -0.020 53.992 54.000 0.020 0.000 0.834 150 D CB -0.998 39.781 40.800 -0.034 0.000 0.944 150 D HN 0.544 nan 8.370 nan 0.000 0.504 151 N N 1.090 119.827 118.700 0.062 0.000 2.914 151 N HA 0.116 4.856 4.740 -0.001 0.000 0.304 151 N C -1.720 173.802 175.510 0.020 0.000 1.727 151 N CA -1.562 51.507 53.050 0.032 0.000 0.986 151 N CB 1.006 39.534 38.487 0.067 0.000 1.297 151 N HN -0.085 nan 8.380 nan 0.000 0.490 152 P HA -0.059 nan 4.420 nan 0.000 0.223 152 P C 1.187 178.476 177.300 -0.019 0.000 1.151 152 P CA 0.630 63.732 63.100 0.003 0.000 0.787 152 P CB 0.317 32.018 31.700 0.002 0.000 0.788 153 A N 1.388 124.196 122.820 -0.020 0.000 1.883 153 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 153 A C 2.508 180.068 177.584 -0.039 0.000 1.186 153 A CA 2.621 54.644 52.037 -0.023 0.000 0.624 153 A CB -1.499 17.497 19.000 -0.007 0.000 0.822 153 A HN 0.409 nan 8.150 nan 0.000 0.444 154 S N -0.826 114.849 115.700 -0.042 0.000 2.414 154 S HA -0.094 4.376 4.470 -0.001 0.000 0.227 154 S C 1.825 176.313 174.600 -0.187 0.000 1.022 154 S CA 1.122 59.274 58.200 -0.079 0.000 0.958 154 S CB -0.859 62.316 63.200 -0.043 0.000 0.797 154 S HN 0.332 nan 8.310 nan 0.000 0.493 155 I N 2.578 123.058 120.570 -0.150 0.000 2.163 155 I HA -0.118 4.052 4.170 -0.001 0.000 0.243 155 I C 3.275 179.211 176.117 -0.303 0.000 1.085 155 I CA 0.980 62.126 61.300 -0.257 0.000 1.347 155 I CB -2.102 35.894 38.000 -0.007 0.000 1.044 155 I HN 0.700 nan 8.210 nan 0.000 0.408 156 A N -0.032 122.696 122.820 -0.153 0.000 1.902 156 A HA -0.157 4.163 4.320 -0.001 0.000 0.217 156 A C 2.487 179.994 177.584 -0.128 0.000 1.181 156 A CA 1.895 53.863 52.037 -0.115 0.000 0.623 156 A CB -0.953 18.010 19.000 -0.061 0.000 0.818 156 A HN 0.386 nan 8.150 nan 0.000 0.443 157 V N 0.068 119.906 119.914 -0.127 0.000 2.282 157 V HA -0.276 3.843 4.120 -0.001 0.000 0.249 157 V C 2.822 178.828 176.094 -0.147 0.000 1.057 157 V CA 2.484 64.726 62.300 -0.096 0.000 1.032 157 V CB -0.936 30.847 31.823 -0.065 0.000 0.645 157 V HN 0.578 nan 8.190 nan 0.000 0.447 158 S N -0.645 114.831 115.700 -0.372 0.000 2.356 158 S HA -0.182 4.288 4.470 -0.001 0.000 0.223 158 S C 2.076 176.533 174.600 -0.240 0.000 1.032 158 S CA 1.416 59.269 58.200 -0.578 0.000 1.005 158 S CB -0.343 62.048 63.200 -1.348 0.000 0.867 158 S HN 0.518 nan 8.310 nan 0.000 0.449 159 R N 0.754 121.075 120.500 -0.298 0.000 2.096 159 R HA 0.044 4.383 4.340 -0.001 0.000 0.235 159 R C 2.533 178.783 176.300 -0.083 0.000 1.127 159 R CA 0.780 56.798 56.100 -0.137 0.000 0.968 159 R CB -0.212 30.023 30.300 -0.107 0.000 0.861 159 R HN 0.220 nan 8.270 nan 0.000 0.440 160 R N 0.695 121.162 120.500 -0.055 0.000 2.081 160 R HA -0.039 4.301 4.340 -0.001 0.000 0.235 160 R C 1.538 177.853 176.300 0.025 0.000 1.131 160 R CA 1.074 57.168 56.100 -0.010 0.000 0.960 160 R CB -0.514 29.789 30.300 0.006 0.000 0.856 160 R HN 0.348 nan 8.270 nan 0.000 0.436 161 N N -0.245 118.510 118.700 0.092 0.000 2.521 161 N HA -0.049 4.691 4.740 -0.001 0.000 0.188 161 N C 0.761 176.325 175.510 0.091 0.000 1.146 161 N CA 1.005 54.158 53.050 0.172 0.000 0.893 161 N CB 0.563 39.244 38.487 0.323 0.000 0.975 161 N HN 0.431 nan 8.380 nan 0.000 0.451 162 G N 0.328 109.070 108.800 -0.097 0.000 2.159 162 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.227 162 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.227 162 G C -0.160 174.682 174.900 -0.097 0.000 0.986 162 G CA -0.398 44.437 45.100 -0.443 0.000 0.651 162 G HN 0.359 nan 8.290 nan 0.000 0.523 163 Y N 0.562 120.826 120.300 -0.060 0.000 2.550 163 Y HA 0.448 4.998 4.550 -0.000 0.000 0.343 163 Y C 1.546 177.510 175.900 0.106 0.000 1.245 163 Y CA 0.060 58.201 58.100 0.068 0.000 1.462 163 Y CB 0.456 38.980 38.460 0.106 0.000 1.340 163 Y HN 0.161 nan 8.280 nan 0.000 0.604 164 R N 1.055 121.754 120.500 0.332 0.000 2.720 164 R HA 0.217 4.556 4.340 -0.001 0.000 0.272 164 R C -1.142 175.329 176.300 0.285 0.000 0.991 164 R CA -1.169 55.081 56.100 0.250 0.000 1.010 164 R CB 0.848 31.237 30.300 0.149 0.000 1.141 164 R HN 0.601 nan 8.270 nan 0.000 0.494 165 D N 1.028 121.532 120.400 0.174 0.000 2.472 165 D HA -0.046 4.594 4.640 -0.001 0.000 0.237 165 D C 0.135 176.419 176.300 -0.028 0.000 1.141 165 D CA 0.859 54.856 54.000 -0.005 0.000 0.875 165 D CB 0.481 41.274 40.800 -0.012 0.000 1.192 165 D HN 0.393 nan 8.370 nan 0.000 0.450 166 N N 0.502 119.125 118.700 -0.129 0.000 2.598 166 N HA 0.325 5.065 4.740 -0.001 0.000 0.295 166 N C -0.158 175.295 175.510 -0.095 0.000 1.729 166 N CA 0.216 53.227 53.050 -0.066 0.000 0.877 166 N CB 0.342 38.824 38.487 -0.009 0.000 1.405 166 N HN 0.598 nan 8.380 nan 0.000 0.491 167 G N 0.176 108.909 108.800 -0.111 0.000 2.660 167 G HA2 -0.122 3.838 3.960 -0.001 0.000 0.247 167 G HA3 -0.122 3.838 3.960 -0.001 0.000 0.247 167 G C -1.403 173.425 174.900 -0.119 0.000 1.328 167 G CA -0.493 44.553 45.100 -0.090 0.000 0.884 167 G HN 0.220 nan 8.290 nan 0.000 0.531 168 L N 0.031 121.207 121.223 -0.077 0.000 2.370 168 L HA 0.798 5.137 4.340 -0.001 0.000 0.266 168 L C -0.541 176.304 176.870 -0.042 0.000 1.002 168 L CA -0.968 53.833 54.840 -0.065 0.000 0.818 168 L CB 2.294 44.329 42.059 -0.040 0.000 1.325 168 L HN 0.776 nan 8.230 nan 0.000 0.418 169 D N 0.661 121.044 120.400 -0.028 0.000 2.559 169 D HA 0.624 5.264 4.640 -0.001 0.000 0.250 169 D C -1.463 174.855 176.300 0.030 0.000 1.135 169 D CA -0.524 53.474 54.000 -0.004 0.000 0.955 169 D CB 2.391 43.183 40.800 -0.014 0.000 1.442 169 D HN 0.542 nan 8.370 nan 0.000 0.471 170 R N -0.438 120.089 120.500 0.044 0.000 2.698 170 R HA 0.791 5.131 4.340 -0.001 0.000 0.275 170 R C -1.113 175.239 176.300 0.088 0.000 1.001 170 R CA -0.990 55.155 56.100 0.075 0.000 0.896 170 R CB 1.572 31.902 30.300 0.049 0.000 1.218 170 R HN 0.197 nan 8.270 nan 0.000 0.462 171 V N -1.886 118.109 119.914 0.135 0.000 3.159 171 V HA 0.899 5.018 4.120 -0.001 0.000 0.308 171 V C -0.254 175.903 176.094 0.105 0.000 1.190 171 V CA -1.086 61.294 62.300 0.133 0.000 1.037 171 V CB 1.818 33.759 31.823 0.197 0.000 1.060 171 V HN 1.046 nan 8.190 nan 0.000 0.437 172 A N 2.272 125.140 122.820 0.079 0.000 2.404 172 A HA 0.690 5.010 4.320 -0.001 0.000 0.273 172 A C 0.258 177.872 177.584 0.050 0.000 1.144 172 A CA -0.229 51.835 52.037 0.045 0.000 0.806 172 A CB -0.035 18.988 19.000 0.038 0.000 1.080 172 A HN 0.977 nan 8.150 nan 0.000 0.509 173 R N 2.801 123.291 120.500 -0.017 0.000 2.422 173 R HA 0.327 4.666 4.340 -0.001 0.000 0.307 173 R C -0.702 175.555 176.300 -0.072 0.000 1.004 173 R CA -0.261 55.802 56.100 -0.061 0.000 0.882 173 R CB 0.256 30.391 30.300 -0.276 0.000 1.164 173 R HN 0.918 nan 8.270 nan 0.000 0.489 174 E N 2.822 123.007 120.200 -0.026 0.000 2.269 174 E HA -0.268 4.082 4.350 -0.001 0.000 0.223 174 E C 0.509 177.094 176.600 -0.025 0.000 1.244 174 E CA 0.802 57.188 56.400 -0.022 0.000 0.713 174 E CB -1.069 28.607 29.700 -0.040 0.000 1.178 174 E HN 1.187 nan 8.360 nan 0.000 0.370 175 G N -1.605 107.187 108.800 -0.014 0.000 2.199 175 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.254 175 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.254 175 G C 0.187 175.074 174.900 -0.021 0.000 0.982 175 G CA 0.174 45.266 45.100 -0.013 0.000 0.632 175 G HN 1.077 nan 8.290 nan 0.000 0.529 176 A N 0.348 123.145 122.820 -0.037 0.000 2.401 176 A HA 0.828 5.148 4.320 -0.001 0.000 0.310 176 A C 0.233 177.788 177.584 -0.049 0.000 1.075 176 A CA -0.215 51.795 52.037 -0.045 0.000 0.746 176 A CB 1.303 20.265 19.000 -0.063 0.000 1.277 176 A HN 0.894 nan 8.150 nan 0.000 0.425 177 M N 2.161 121.740 119.600 -0.035 0.000 2.246 177 M HA 0.460 4.939 4.480 -0.001 0.000 0.350 177 M C -0.133 176.138 176.300 -0.049 0.000 1.406 177 M CA 0.206 55.493 55.300 -0.021 0.000 1.089 177 M CB 0.180 32.776 32.600 -0.007 0.000 1.782 177 M HN 0.893 nan 8.290 nan 0.000 0.457 178 A N 6.180 128.977 122.820 -0.038 0.000 2.330 178 A HA 0.577 4.897 4.320 -0.001 0.000 0.313 178 A C -0.399 177.243 177.584 0.097 0.000 1.124 178 A CA -0.769 51.221 52.037 -0.077 0.000 0.774 178 A CB 0.919 19.687 19.000 -0.387 0.000 1.198 178 A HN 0.777 nan 8.150 nan 0.000 0.465 179 E N 0.729 120.982 120.200 0.089 0.000 2.366 179 E HA 0.509 4.858 4.350 -0.001 0.000 0.266 179 E C -0.050 176.685 176.600 0.224 0.000 1.051 179 E CA 0.215 56.685 56.400 0.117 0.000 0.884 179 E CB 1.758 31.493 29.700 0.059 0.000 1.006 179 E HN 0.763 nan 8.360 nan 0.000 0.417 180 A N 3.267 126.171 122.820 0.140 0.000 2.435 180 A HA 0.652 4.972 4.320 -0.001 0.000 0.304 180 A C -0.887 176.679 177.584 -0.030 0.000 1.064 180 A CA -0.699 51.384 52.037 0.076 0.000 0.727 180 A CB 1.001 19.983 19.000 -0.030 0.000 1.284 180 A HN 0.483 nan 8.150 nan 0.000 0.415 181 L N 1.683 122.858 121.223 -0.080 0.000 2.317 181 L HA 0.524 4.864 4.340 -0.001 0.000 0.281 181 L C -1.114 175.505 176.870 -0.419 0.000 1.024 181 L CA -0.826 53.863 54.840 -0.251 0.000 0.810 181 L CB 1.472 43.382 42.059 -0.248 0.000 1.240 181 L HN 0.536 nan 8.230 nan 0.000 0.427 182 L N 2.874 123.796 121.223 -0.501 0.000 2.322 182 L HA 0.548 4.888 4.340 -0.001 0.000 0.279 182 L C -0.661 175.823 176.870 -0.642 0.000 1.036 182 L CA 0.204 54.798 54.840 -0.409 0.000 0.807 182 L CB 1.268 43.220 42.059 -0.177 0.000 1.226 182 L HN 0.213 nan 8.230 nan 0.000 0.433 183 F N 1.603 121.574 119.950 0.034 0.000 2.563 183 F HA 0.708 5.235 4.527 -0.001 0.000 0.316 183 F C 0.070 176.040 175.800 0.283 0.000 1.076 183 F CA -0.760 57.311 58.000 0.118 0.000 0.921 183 F CB 1.888 40.867 39.000 -0.036 0.000 1.209 183 F HN 0.276 nan 8.300 nan 0.000 0.462 184 R N 2.432 123.235 120.500 0.505 0.000 2.575 184 R HA 0.715 5.055 4.340 -0.001 0.000 0.293 184 R C -2.255 174.170 176.300 0.209 0.000 0.983 184 R CA -0.893 55.407 56.100 0.332 0.000 0.887 184 R CB 1.738 32.144 30.300 0.177 0.000 1.184 184 R HN 0.685 nan 8.270 nan 0.000 0.445 185 L N 4.389 125.623 121.223 0.020 0.000 2.345 185 L HA 0.402 4.742 4.340 -0.001 0.000 0.274 185 L C -0.372 176.557 176.870 0.097 0.000 0.999 185 L CA -0.097 54.667 54.840 -0.128 0.000 0.849 185 L CB 1.749 43.433 42.059 -0.626 0.000 1.220 185 L HN 0.804 nan 8.230 nan 0.000 0.422 186 T N 0.413 115.019 114.554 0.086 0.000 2.849 186 T HA 0.264 4.614 4.350 -0.001 0.000 0.284 186 T C 1.168 175.882 174.700 0.023 0.000 1.004 186 T CA -0.383 61.790 62.100 0.122 0.000 1.021 186 T CB 1.006 69.923 68.868 0.081 0.000 1.013 186 T HN 0.704 nan 8.240 nan 0.000 0.527 187 R N 0.287 120.816 120.500 0.047 0.000 2.120 187 R HA -0.147 4.192 4.340 -0.001 0.000 0.234 187 R C 1.779 178.045 176.300 -0.056 0.000 1.123 187 R CA 1.952 57.929 56.100 -0.206 0.000 0.975 187 R CB -0.636 29.706 30.300 0.069 0.000 0.866 187 R HN 0.908 nan 8.270 nan 0.000 0.446 188 D N 0.526 120.925 120.400 -0.002 0.000 2.087 188 D HA -0.203 4.436 4.640 -0.001 0.000 0.192 188 D C 1.387 177.678 176.300 -0.016 0.000 0.993 188 D CA 1.905 55.902 54.000 -0.006 0.000 0.828 188 D CB -0.216 40.591 40.800 0.011 0.000 0.968 188 D HN 0.167 nan 8.370 nan 0.000 0.448 189 D N -0.762 119.654 120.400 0.026 0.000 2.123 189 D HA -0.163 4.477 4.640 -0.001 0.000 0.196 189 D C 1.762 178.128 176.300 0.111 0.000 0.992 189 D CA 0.815 54.876 54.000 0.102 0.000 0.833 189 D CB -0.605 40.252 40.800 0.095 0.000 0.954 189 D HN 0.464 nan 8.370 nan 0.000 0.455 190 W N 2.038 123.193 121.300 -0.242 0.000 2.335 190 W HA -0.189 4.471 4.660 -0.001 0.000 0.311 190 W C 2.207 178.607 176.519 -0.199 0.000 1.213 190 W CA 1.487 58.638 57.345 -0.323 0.000 1.274 190 W CB -0.339 28.600 29.460 -0.867 0.000 1.148 190 W HN -0.087 nan 8.180 nan 0.000 0.498 191 Q N 0.306 119.837 119.800 -0.449 0.000 2.096 191 Q HA -0.200 4.140 4.340 -0.001 0.000 0.204 191 Q C 2.182 177.928 176.000 -0.423 0.000 0.982 191 Q CA 1.977 57.414 55.803 -0.609 0.000 0.850 191 Q CB -0.622 27.929 28.738 -0.312 0.000 0.901 191 Q HN 0.465 nan 8.270 nan 0.000 0.422 192 R N -0.402 119.923 120.500 -0.293 0.000 2.237 192 R HA -0.084 4.256 4.340 -0.001 0.000 0.219 192 R C 0.859 176.846 176.300 -0.521 0.000 1.080 192 R CA 0.903 56.782 56.100 -0.368 0.000 0.995 192 R CB -0.024 30.054 30.300 -0.370 0.000 0.875 192 R HN 0.435 nan 8.270 nan 0.000 0.462 193 H N -0.667 118.290 119.070 -0.188 0.000 2.893 193 H HA 0.129 4.685 4.556 -0.001 0.000 0.270 193 H C -0.155 175.080 175.328 -0.154 0.000 1.095 193 H CA -0.393 55.579 56.048 -0.127 0.000 1.186 193 H CB 0.496 30.222 29.762 -0.060 0.000 1.562 193 H HN 0.063 nan 8.280 nan 0.000 0.536 194 R N 0.817 121.190 120.500 -0.211 0.000 2.357 194 R HA 0.264 4.604 4.340 -0.001 0.000 0.296 194 R C 0.060 176.278 176.300 -0.136 0.000 1.052 194 R CA 0.460 56.433 56.100 -0.213 0.000 0.988 194 R CB 0.827 30.838 30.300 -0.482 0.000 1.025 194 R HN 0.140 nan 8.270 nan 0.000 0.469 195 T N -1.920 112.598 114.554 -0.060 0.000 3.046 195 T HA 0.124 4.473 4.350 -0.001 0.000 0.270 195 T C 0.191 174.877 174.700 -0.024 0.000 0.920 195 T CA -0.285 61.791 62.100 -0.042 0.000 0.874 195 T CB 0.412 69.270 68.868 -0.017 0.000 1.214 195 T HN 0.251 nan 8.240 nan 0.000 0.536 196 V N 2.859 122.771 119.914 -0.003 0.000 2.461 196 V HA 0.370 4.490 4.120 -0.001 0.000 0.275 196 V C 0.308 176.382 176.094 -0.034 0.000 1.047 196 V CA -0.858 61.444 62.300 0.003 0.000 0.955 196 V CB 1.128 32.977 31.823 0.042 0.000 0.988 196 V HN 0.526 nan 8.190 nan 0.000 0.471 197 E N 4.710 124.878 120.200 -0.055 0.000 2.265 197 E HA 0.338 4.688 4.350 -0.001 0.000 0.272 197 E C -1.060 175.447 176.600 -0.154 0.000 1.067 197 E CA -0.260 56.078 56.400 -0.102 0.000 0.900 197 E CB 0.789 30.444 29.700 -0.075 0.000 1.017 197 E HN 0.525 nan 8.360 nan 0.000 0.431 198 V N 5.062 124.784 119.914 -0.320 0.000 2.680 198 V HA 0.540 4.660 4.120 -0.001 0.000 0.309 198 V C -0.113 175.663 176.094 -0.531 0.000 1.052 198 V CA -0.933 61.118 62.300 -0.416 0.000 0.908 198 V CB 1.719 33.225 31.823 -0.528 0.000 1.001 198 V HN 0.692 nan 8.190 nan 0.000 0.431 199 R N 2.195 122.540 120.500 -0.260 0.000 2.628 199 R HA 0.822 5.161 4.340 -0.001 0.000 0.288 199 R C -2.063 174.233 176.300 -0.008 0.000 0.980 199 R CA -0.426 55.601 56.100 -0.120 0.000 0.891 199 R CB 2.290 32.549 30.300 -0.067 0.000 1.188 199 R HN 0.560 nan 8.270 nan 0.000 0.450 200 V N 3.942 123.915 119.914 0.098 0.000 2.555 200 V HA 0.468 4.588 4.120 -0.001 0.000 0.302 200 V C -0.702 175.452 176.094 0.100 0.000 1.038 200 V CA -0.623 61.747 62.300 0.117 0.000 0.887 200 V CB 1.944 33.893 31.823 0.210 0.000 0.991 200 V HN 0.827 nan 8.190 nan 0.000 0.434 201 D N 2.414 122.855 120.400 0.069 0.000 2.547 201 D HA 0.553 5.192 4.640 -0.001 0.000 0.231 201 D C 0.772 177.118 176.300 0.078 0.000 1.099 201 D CA 0.344 54.386 54.000 0.069 0.000 0.901 201 D CB 2.173 42.991 40.800 0.031 0.000 1.478 201 D HN 0.868 nan 8.370 nan 0.000 0.471 202 G N 0.438 109.283 108.800 0.075 0.000 2.143 202 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.248 202 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.248 202 G C 0.418 175.376 174.900 0.096 0.000 0.991 202 G CA 0.418 45.548 45.100 0.050 0.000 0.689 202 G HN 0.437 nan 8.290 nan 0.000 0.522 203 F N 0.878 120.820 119.950 -0.014 0.000 2.582 203 F HA 0.232 4.759 4.527 -0.001 0.000 0.290 203 F C 1.931 177.723 175.800 -0.013 0.000 1.115 203 F CA 0.867 58.867 58.000 -0.000 0.000 1.445 203 F CB 0.170 39.210 39.000 0.067 0.000 1.126 203 F HN 0.087 nan 8.300 nan 0.000 0.574 204 D N 0.675 121.005 120.400 -0.117 0.000 2.133 204 D HA -0.214 4.426 4.640 -0.001 0.000 0.192 204 D C 2.207 178.348 176.300 -0.264 0.000 1.001 204 D CA 1.486 55.372 54.000 -0.191 0.000 0.844 204 D CB -0.309 40.449 40.800 -0.070 0.000 0.944 204 D HN 0.311 nan 8.370 nan 0.000 0.447 205 R N -0.335 120.041 120.500 -0.205 0.000 2.189 205 R HA -0.021 4.318 4.340 -0.001 0.000 0.223 205 R C 2.223 178.354 176.300 -0.282 0.000 1.092 205 R CA 0.627 56.610 56.100 -0.196 0.000 0.989 205 R CB -0.154 30.065 30.300 -0.135 0.000 0.876 205 R HN 0.254 nan 8.270 nan 0.000 0.457 206 C N -0.577 118.474 119.300 -0.415 0.000 2.533 206 C HA 0.157 4.617 4.460 -0.001 0.000 0.272 206 C C 2.260 177.003 174.990 -0.412 0.000 1.371 206 C CA -0.395 58.368 59.018 -0.427 0.000 1.758 206 C CB -0.611 26.970 27.740 -0.265 0.000 1.972 206 C HN 0.450 nan 8.230 nan 0.000 0.522 207 R N 1.679 121.768 120.500 -0.684 0.000 2.133 207 R HA -0.184 4.156 4.340 -0.001 0.000 0.245 207 R C -0.646 175.623 176.300 -0.051 0.000 1.137 207 R CA 2.110 57.967 56.100 -0.406 0.000 0.947 207 R CB -1.601 28.498 30.300 -0.334 0.000 0.865 207 R HN 0.408 nan 8.270 nan 0.000 0.437 208 P HA -0.055 nan 4.420 nan 0.000 0.230 208 P C 0.879 178.188 177.300 0.014 0.000 1.158 208 P CA 0.945 64.041 63.100 -0.005 0.000 0.769 208 P CB -0.051 31.634 31.700 -0.026 0.000 0.807 209 L N -2.671 118.518 121.223 -0.057 0.000 2.201 209 L HA -0.063 4.277 4.340 -0.001 0.000 0.212 209 L C 1.700 178.496 176.870 -0.124 0.000 1.105 209 L CA 1.267 56.034 54.840 -0.122 0.000 0.775 209 L CB -0.793 40.993 42.059 -0.456 0.000 0.913 209 L HN -0.063 nan 8.230 nan 0.000 0.440 210 F N -0.460 119.557 119.950 0.111 0.000 2.776 210 F HA 0.318 4.844 4.527 -0.001 0.000 0.300 210 F C 1.310 177.249 175.800 0.231 0.000 1.116 210 F CA 0.276 58.369 58.000 0.155 0.000 1.375 210 F CB 0.415 39.456 39.000 0.069 0.000 1.109 210 F HN 0.036 nan 8.300 nan 0.000 0.585 211 G N -1.150 107.819 108.800 0.283 0.000 2.428 211 G HA2 0.594 4.554 3.960 -0.001 0.000 0.305 211 G HA3 0.594 4.554 3.960 -0.001 0.000 0.305 211 G C -3.122 171.853 174.900 0.126 0.000 1.260 211 G CA -0.107 45.121 45.100 0.213 0.000 0.853 211 G HN 0.105 nan 8.290 nan 0.000 0.480 212 P HA 0.000 nan 4.420 nan 0.000 0.216 212 P CA 0.000 nan 63.100 nan 0.000 0.800 212 P CB 0.000 nan 31.700 nan 0.000 0.726