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 3lhw_1_B DATA FIRST_RESID 9 DATA SEQUENCE MDVMNRLILA MDLMNRDDAL RVTGEVREYI DTVKIGYPLV LSEGMDIIAE DATA SEQUENCE FRKRFGCRII ADFKVADIPE TNEKICRATF KAGADAIIVH GFPGADSVRA DATA SEQUENCE CLNVAEEMGR EVFLLTEMSH PGAEMFIQGA ADEIARMGVD LGVKNYVGPS DATA SEQUENCE TRPERLSRLR EIIGQDSFLI SPGAGAQGGD PGETLRFADA IIVGRSIYLA DATA SEQUENCE DNPAAAAAGI IESIKDL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.094 176.300 -0.344 0.000 1.140 9 M CA 0.000 54.996 55.300 -0.506 0.000 0.988 9 M CB 0.000 32.161 32.600 -0.732 0.000 1.302 10 D N 4.527 124.851 120.400 -0.127 0.000 2.428 10 D HA 0.401 5.221 4.640 0.301 0.000 0.221 10 D C -1.243 175.082 176.300 0.042 0.000 1.123 10 D CA 0.012 54.003 54.000 -0.014 0.000 0.869 10 D CB 1.156 41.952 40.800 -0.007 0.000 1.032 10 D HN 0.412 nan 8.370 nan 0.000 0.506 11 V N 5.874 125.860 119.914 0.121 0.000 2.364 11 V HA 0.161 4.462 4.120 0.301 0.000 0.272 11 V C 0.941 177.099 176.094 0.106 0.000 1.036 11 V CA -0.642 61.741 62.300 0.138 0.000 0.880 11 V CB 1.200 33.162 31.823 0.233 0.000 0.991 11 V HN 0.573 nan 8.190 nan 0.000 0.460 12 M N 5.794 125.442 119.600 0.080 0.000 2.284 12 M HA 0.077 4.738 4.480 0.301 0.000 0.351 12 M C 0.925 177.271 176.300 0.077 0.000 1.443 12 M CA 0.634 55.976 55.300 0.070 0.000 1.031 12 M CB -0.243 32.393 32.600 0.060 0.000 1.893 12 M HN 0.839 nan 8.290 nan 0.000 0.456 13 N N 3.550 122.293 118.700 0.071 0.000 2.713 13 N HA -0.235 4.685 4.740 0.301 0.000 0.251 13 N C -0.522 175.021 175.510 0.056 0.000 1.117 13 N CA 1.479 54.569 53.050 0.065 0.000 0.770 13 N CB -1.116 37.420 38.487 0.081 0.000 1.137 13 N HN 0.893 nan 8.380 nan 0.000 0.566 14 R N -2.407 118.135 120.500 0.070 0.000 3.627 14 R HA -0.217 4.303 4.340 0.301 0.000 0.281 14 R C -0.320 176.008 176.300 0.047 0.000 1.140 14 R CA 0.977 57.117 56.100 0.067 0.000 0.761 14 R CB -1.560 28.765 30.300 0.042 0.000 1.181 14 R HN 0.311 nan 8.270 nan 0.000 0.472 15 L N 0.757 122.012 121.223 0.053 0.000 2.372 15 L HA 0.533 5.053 4.340 0.301 0.000 0.274 15 L C -0.538 176.358 176.870 0.043 0.000 0.988 15 L CA -0.619 54.243 54.840 0.037 0.000 0.833 15 L CB 1.579 43.655 42.059 0.029 0.000 1.236 15 L HN 0.090 nan 8.230 nan 0.000 0.410 16 I N 5.482 126.068 120.570 0.028 0.000 2.354 16 I HA 0.301 4.652 4.170 0.301 0.000 0.292 16 I C -0.656 175.470 176.117 0.016 0.000 0.989 16 I CA -0.872 60.440 61.300 0.020 0.000 1.188 16 I CB 1.792 39.791 38.000 -0.003 0.000 1.342 16 I HN 0.487 nan 8.210 nan 0.000 0.457 17 L N 7.250 128.488 121.223 0.025 0.000 2.313 17 L HA 0.490 5.011 4.340 0.301 0.000 0.282 17 L C 0.317 177.211 176.870 0.041 0.000 1.092 17 L CA 0.144 55.011 54.840 0.044 0.000 0.831 17 L CB 0.916 43.007 42.059 0.054 0.000 1.159 17 L HN 0.687 nan 8.230 nan 0.000 0.442 18 A N 6.294 129.159 122.820 0.076 0.000 2.506 18 A HA 0.424 4.924 4.320 0.301 0.000 0.320 18 A C 0.032 177.686 177.584 0.117 0.000 1.424 18 A CA -0.522 51.558 52.037 0.072 0.000 1.044 18 A CB -0.364 18.692 19.000 0.094 0.000 1.140 18 A HN 0.753 nan 8.150 nan 0.000 0.538 19 M N 3.007 122.609 119.600 0.003 0.000 2.725 19 M HA 0.217 4.878 4.480 0.301 0.000 0.322 19 M C -0.616 175.566 176.300 -0.197 0.000 1.393 19 M CA -0.704 54.545 55.300 -0.084 0.000 1.452 19 M CB -0.516 32.071 32.600 -0.021 0.000 1.242 19 M HN 0.494 nan 8.290 nan 0.000 0.487 20 D N 3.616 123.789 120.400 -0.378 0.000 2.388 20 D HA 0.162 4.983 4.640 0.301 0.000 0.221 20 D C 0.074 176.120 176.300 -0.424 0.000 1.133 20 D CA 0.152 53.974 54.000 -0.297 0.000 0.831 20 D CB 0.144 40.912 40.800 -0.054 0.000 0.962 20 D HN 0.478 nan 8.370 nan 0.000 0.502 21 L N 0.328 121.217 121.223 -0.557 0.000 2.452 21 L HA 0.207 4.728 4.340 0.301 0.000 0.267 21 L C 1.449 178.235 176.870 -0.139 0.000 1.188 21 L CA 0.091 54.727 54.840 -0.341 0.000 0.821 21 L CB 0.787 42.690 42.059 -0.260 0.000 1.102 21 L HN -0.214 nan 8.230 nan 0.000 0.470 22 M N 2.076 121.635 119.600 -0.068 0.000 2.576 22 M HA 0.166 4.826 4.480 0.301 0.000 0.322 22 M C -0.159 176.141 176.300 0.001 0.000 1.184 22 M CA 0.088 55.374 55.300 -0.023 0.000 0.967 22 M CB 0.061 32.654 32.600 -0.011 0.000 1.372 22 M HN 0.455 nan 8.290 nan 0.000 0.509 23 N N 1.091 119.795 118.700 0.007 0.000 2.346 23 N HA 0.241 5.162 4.740 0.301 0.000 0.289 23 N C 0.298 175.836 175.510 0.048 0.000 1.027 23 N CA -0.110 52.955 53.050 0.025 0.000 0.864 23 N CB 1.763 40.263 38.487 0.021 0.000 1.370 23 N HN 0.211 nan 8.380 nan 0.000 0.481 24 R N 3.042 123.579 120.500 0.060 0.000 2.096 24 R HA -0.158 4.363 4.340 0.301 0.000 0.240 24 R C 0.440 176.788 176.300 0.079 0.000 1.139 24 R CA 1.930 58.085 56.100 0.091 0.000 0.952 24 R CB 0.011 30.358 30.300 0.078 0.000 0.854 24 R HN 0.606 nan 8.270 nan 0.000 0.436 25 D N 0.529 120.960 120.400 0.051 0.000 2.092 25 D HA -0.166 4.655 4.640 0.301 0.000 0.193 25 D C 1.521 177.847 176.300 0.043 0.000 0.994 25 D CA 1.426 55.450 54.000 0.039 0.000 0.828 25 D CB -0.381 40.436 40.800 0.029 0.000 0.963 25 D HN 0.348 nan 8.370 nan 0.000 0.450 26 D N 0.760 121.185 120.400 0.042 0.000 2.117 26 D HA -0.081 4.740 4.640 0.301 0.000 0.198 26 D C 2.077 178.408 176.300 0.051 0.000 0.982 26 D CA 1.053 55.077 54.000 0.041 0.000 0.828 26 D CB -0.253 40.566 40.800 0.032 0.000 0.967 26 D HN 0.115 nan 8.370 nan 0.000 0.464 27 A N 0.979 123.842 122.820 0.072 0.000 1.908 27 A HA -0.136 4.364 4.320 0.301 0.000 0.218 27 A C 2.424 180.094 177.584 0.143 0.000 1.181 27 A CA 0.997 53.114 52.037 0.134 0.000 0.627 27 A CB -0.803 18.331 19.000 0.223 0.000 0.818 27 A HN 0.186 nan 8.150 nan 0.000 0.445 28 L N -1.374 119.902 121.223 0.089 0.000 2.056 28 L HA -0.135 4.386 4.340 0.301 0.000 0.207 28 L C 2.805 179.713 176.870 0.064 0.000 1.078 28 L CA 1.626 56.475 54.840 0.015 0.000 0.749 28 L CB -0.449 41.607 42.059 -0.006 0.000 0.901 28 L HN 0.465 nan 8.230 nan 0.000 0.433 29 R N 0.062 120.592 120.500 0.049 0.000 2.070 29 R HA -0.140 4.381 4.340 0.301 0.000 0.233 29 R C 2.233 178.550 176.300 0.029 0.000 1.137 29 R CA 1.621 57.747 56.100 0.044 0.000 0.945 29 R CB -0.223 30.100 30.300 0.038 0.000 0.845 29 R HN 0.108 nan 8.270 nan 0.000 0.430 30 V N 0.548 120.480 119.914 0.030 0.000 2.343 30 V HA -0.231 4.070 4.120 0.301 0.000 0.247 30 V C 2.215 178.296 176.094 -0.022 0.000 1.051 30 V CA 2.315 64.633 62.300 0.031 0.000 1.036 30 V CB -0.576 31.288 31.823 0.067 0.000 0.654 30 V HN 0.498 nan 8.190 nan 0.000 0.451 31 T N 0.341 114.842 114.554 -0.088 0.000 2.788 31 T HA -0.110 4.420 4.350 0.301 0.000 0.268 31 T C 1.909 176.328 174.700 -0.469 0.000 1.044 31 T CA 1.504 63.426 62.100 -0.295 0.000 1.139 31 T CB -0.599 67.982 68.868 -0.480 0.000 0.867 31 T HN 0.625 nan 8.240 nan 0.000 0.454 32 G N 1.234 109.864 108.800 -0.285 0.000 2.422 32 G HA2 -0.171 3.970 3.960 0.301 0.000 0.218 32 G HA3 -0.171 3.970 3.960 0.301 0.000 0.218 32 G C 1.411 176.285 174.900 -0.044 0.000 1.146 32 G CA 0.499 45.557 45.100 -0.070 0.000 0.769 32 G HN 0.514 nan 8.290 nan 0.000 0.547 33 E N -0.209 119.979 120.200 -0.019 0.000 2.268 33 E HA -0.052 4.479 4.350 0.301 0.000 0.195 33 E C 2.300 178.930 176.600 0.050 0.000 0.995 33 E CA 1.143 57.556 56.400 0.021 0.000 0.836 33 E CB 0.056 29.780 29.700 0.040 0.000 0.763 33 E HN 0.518 nan 8.360 nan 0.000 0.491 34 V N -1.094 118.837 119.914 0.029 0.000 3.427 34 V HA 0.150 4.451 4.120 0.301 0.000 0.305 34 V C 1.796 177.912 176.094 0.037 0.000 1.412 34 V CA -0.063 62.324 62.300 0.146 0.000 1.086 34 V CB -0.038 31.873 31.823 0.146 0.000 0.964 34 V HN 0.118 nan 8.190 nan 0.000 0.439 35 R N 2.664 123.102 120.500 -0.103 0.000 2.139 35 R HA -0.211 4.310 4.340 0.301 0.000 0.243 35 R C 1.816 178.048 176.300 -0.113 0.000 1.145 35 R CA 2.108 58.126 56.100 -0.137 0.000 0.976 35 R CB -0.709 29.516 30.300 -0.125 0.000 0.866 35 R HN 0.787 nan 8.270 nan 0.000 0.449 36 E N 0.048 120.113 120.200 -0.226 0.000 2.347 36 E HA -0.165 4.366 4.350 0.301 0.000 0.196 36 E C 0.651 177.036 176.600 -0.358 0.000 1.008 36 E CA 0.742 56.942 56.400 -0.333 0.000 0.852 36 E CB -0.156 29.247 29.700 -0.496 0.000 0.783 36 E HN 0.560 nan 8.360 nan 0.000 0.505 37 Y N 1.322 121.614 120.300 -0.013 0.000 2.458 37 Y HA 0.324 5.054 4.550 0.301 0.000 0.254 37 Y C 1.221 177.118 175.900 -0.005 0.000 1.120 37 Y CA -0.382 57.714 58.100 -0.007 0.000 1.282 37 Y CB 0.393 38.847 38.460 -0.010 0.000 1.109 37 Y HN 0.122 nan 8.280 nan 0.000 0.526 38 I N -2.934 117.699 120.570 0.105 0.000 3.174 38 I HA 0.539 4.889 4.170 0.301 0.000 0.313 38 I C -0.676 175.463 176.117 0.038 0.000 1.155 38 I CA -0.965 60.376 61.300 0.069 0.000 0.977 38 I CB 2.804 40.839 38.000 0.058 0.000 1.248 38 I HN -0.096 nan 8.210 nan 0.000 0.453 39 D N -0.022 120.407 120.400 0.048 0.000 2.567 39 D HA 0.172 4.992 4.640 0.301 0.000 0.268 39 D C -0.551 175.785 176.300 0.060 0.000 1.448 39 D CA -0.023 54.008 54.000 0.053 0.000 0.811 39 D CB 0.483 41.313 40.800 0.049 0.000 1.192 39 D HN 0.578 nan 8.370 nan 0.000 0.488 40 T N 0.233 114.820 114.554 0.054 0.000 3.011 40 T HA 0.552 5.082 4.350 0.301 0.000 0.303 40 T C -0.882 173.837 174.700 0.032 0.000 0.997 40 T CA -0.537 61.591 62.100 0.046 0.000 1.007 40 T CB 2.309 71.208 68.868 0.051 0.000 1.017 40 T HN -0.080 nan 8.240 nan 0.000 0.443 41 V N 3.239 123.168 119.914 0.025 0.000 2.540 41 V HA 0.536 4.836 4.120 0.301 0.000 0.302 41 V C -0.059 175.991 176.094 -0.074 0.000 1.035 41 V CA -1.017 61.286 62.300 0.004 0.000 0.873 41 V CB 2.106 33.974 31.823 0.075 0.000 0.992 41 V HN 0.746 nan 8.190 nan 0.000 0.428 42 K N 4.934 125.278 120.400 -0.093 0.000 2.253 42 K HA 0.621 5.122 4.320 0.301 0.000 0.277 42 K C -1.154 175.346 176.600 -0.167 0.000 1.053 42 K CA -0.406 55.792 56.287 -0.148 0.000 0.892 42 K CB 0.767 33.188 32.500 -0.132 0.000 1.102 42 K HN 0.634 nan 8.250 nan 0.000 0.469 43 I N 3.735 124.170 120.570 -0.225 0.000 2.378 43 I HA 0.349 4.700 4.170 0.301 0.000 0.291 43 I C 0.574 176.599 176.117 -0.153 0.000 0.992 43 I CA -0.638 60.527 61.300 -0.225 0.000 1.154 43 I CB 1.921 39.734 38.000 -0.311 0.000 1.315 43 I HN 0.779 nan 8.210 nan 0.000 0.448 44 G N 3.410 112.170 108.800 -0.066 0.000 3.075 44 G HA2 0.284 4.424 3.960 0.301 0.000 0.253 44 G HA3 0.284 4.424 3.960 0.301 0.000 0.253 44 G C -0.125 174.815 174.900 0.067 0.000 1.353 44 G CA -0.139 44.961 45.100 -0.001 0.000 1.051 44 G HN 0.449 nan 8.290 nan 0.000 0.553 45 Y N 0.440 120.796 120.300 0.094 0.000 2.352 45 Y HA 0.055 4.785 4.550 0.299 0.000 0.292 45 Y C 0.069 175.944 175.900 -0.042 0.000 1.136 45 Y CA 0.832 58.902 58.100 -0.049 0.000 1.227 45 Y CB -1.188 37.203 38.460 -0.115 0.000 0.991 45 Y HN 0.273 nan 8.280 nan 0.000 0.545 46 P HA -0.192 nan 4.420 nan 0.000 0.215 46 P C 1.858 179.174 177.300 0.028 0.000 1.157 46 P CA 1.296 64.428 63.100 0.053 0.000 0.868 46 P CB 0.024 31.738 31.700 0.024 0.000 0.788 47 L N -0.998 120.233 121.223 0.013 0.000 2.068 47 L HA -0.045 4.476 4.340 0.301 0.000 0.204 47 L C 2.173 179.060 176.870 0.028 0.000 1.076 47 L CA 1.635 56.475 54.840 -0.000 0.000 0.753 47 L CB -1.153 40.878 42.059 -0.045 0.000 0.910 47 L HN -0.217 nan 8.230 nan 0.000 0.439 48 V N -0.009 119.941 119.914 0.059 0.000 2.343 48 V HA -0.291 4.009 4.120 0.301 0.000 0.247 48 V C 2.500 178.625 176.094 0.053 0.000 1.051 48 V CA 1.999 64.346 62.300 0.079 0.000 1.036 48 V CB -0.533 31.375 31.823 0.141 0.000 0.654 48 V HN 0.423 nan 8.190 nan 0.000 0.451 49 L N -0.610 120.643 121.223 0.049 0.000 2.376 49 L HA -0.052 4.469 4.340 0.301 0.000 0.219 49 L C 2.288 179.154 176.870 -0.007 0.000 1.133 49 L CA 0.938 55.773 54.840 -0.009 0.000 0.816 49 L CB -0.363 41.666 42.059 -0.051 0.000 0.933 49 L HN 0.298 nan 8.230 nan 0.000 0.449 50 S N -1.025 114.680 115.700 0.010 0.000 2.456 50 S HA 0.030 4.680 4.470 0.301 0.000 0.224 50 S C 1.499 176.108 174.600 0.016 0.000 1.035 50 S CA 0.472 58.676 58.200 0.008 0.000 0.940 50 S CB 0.295 63.501 63.200 0.010 0.000 0.799 50 S HN 0.346 nan 8.310 nan 0.000 0.508 51 E N 0.269 120.485 120.200 0.027 0.000 2.572 51 E HA 0.349 4.880 4.350 0.301 0.000 0.220 51 E C 0.758 177.382 176.600 0.039 0.000 0.945 51 E CA 0.286 56.708 56.400 0.037 0.000 1.070 51 E CB 1.068 30.801 29.700 0.056 0.000 1.090 51 E HN 0.393 nan 8.360 nan 0.000 0.506 52 G N 1.691 110.512 108.800 0.034 0.000 2.663 52 G HA2 -0.204 3.937 3.960 0.301 0.000 0.686 52 G HA3 -0.204 3.937 3.960 0.301 0.000 0.686 52 G C 0.543 175.475 174.900 0.053 0.000 1.246 52 G CA -0.196 44.926 45.100 0.036 0.000 0.795 52 G HN -0.068 nan 8.290 nan 0.000 0.627 53 M N 0.330 119.964 119.600 0.057 0.000 2.460 53 M HA -0.013 4.647 4.480 0.301 0.000 0.263 53 M C 1.757 178.101 176.300 0.073 0.000 1.071 53 M CA 1.341 56.689 55.300 0.080 0.000 1.096 53 M CB -0.839 31.813 32.600 0.086 0.000 1.408 53 M HN 0.604 nan 8.290 nan 0.000 0.463 54 D N 0.301 120.739 120.400 0.063 0.000 2.350 54 D HA -0.093 4.727 4.640 0.301 0.000 0.216 54 D C 1.785 178.138 176.300 0.087 0.000 0.968 54 D CA 0.563 54.602 54.000 0.065 0.000 0.894 54 D CB -0.149 40.682 40.800 0.052 0.000 0.909 54 D HN 0.295 nan 8.370 nan 0.000 0.520 55 I N 0.836 121.463 120.570 0.095 0.000 2.454 55 I HA -0.194 4.157 4.170 0.301 0.000 0.254 55 I C 1.994 178.213 176.117 0.170 0.000 1.156 55 I CA 0.782 62.173 61.300 0.151 0.000 1.433 55 I CB -0.033 38.034 38.000 0.112 0.000 1.082 55 I HN -0.075 nan 8.210 nan 0.000 0.432 56 I N 0.241 120.854 120.570 0.073 0.000 2.179 56 I HA -0.290 4.061 4.170 0.301 0.000 0.242 56 I C 2.561 178.758 176.117 0.132 0.000 1.088 56 I CA 1.364 62.694 61.300 0.049 0.000 1.357 56 I CB -0.693 37.321 38.000 0.023 0.000 1.051 56 I HN 0.256 nan 8.210 nan 0.000 0.409 57 A N 0.283 123.168 122.820 0.109 0.000 1.930 57 A HA -0.246 4.255 4.320 0.301 0.000 0.217 57 A C 2.188 179.832 177.584 0.101 0.000 1.175 57 A CA 1.885 53.977 52.037 0.092 0.000 0.627 57 A CB -0.495 18.543 19.000 0.063 0.000 0.815 57 A HN 0.410 nan 8.150 nan 0.000 0.443 58 E N -0.640 119.641 120.200 0.135 0.000 2.110 58 E HA -0.149 4.382 4.350 0.301 0.000 0.193 58 E C 1.461 178.102 176.600 0.068 0.000 0.988 58 E CA 1.308 57.761 56.400 0.089 0.000 0.804 58 E CB -0.447 29.327 29.700 0.123 0.000 0.745 58 E HN 0.543 nan 8.360 nan 0.000 0.458 59 F N 0.585 120.546 119.950 0.018 0.000 2.146 59 F HA 0.012 4.721 4.527 0.302 0.000 0.298 59 F C 2.353 178.191 175.800 0.062 0.000 1.096 59 F CA 1.260 59.330 58.000 0.118 0.000 1.275 59 F CB -0.226 38.913 39.000 0.230 0.000 1.008 59 F HN -0.015 nan 8.300 nan 0.000 0.480 60 R N -0.078 120.555 120.500 0.220 0.000 2.115 60 R HA -0.149 4.372 4.340 0.301 0.000 0.230 60 R C 2.203 178.513 176.300 0.017 0.000 1.111 60 R CA 1.260 57.433 56.100 0.122 0.000 0.976 60 R CB -0.299 30.059 30.300 0.097 0.000 0.870 60 R HN 0.220 nan 8.270 nan 0.000 0.445 61 K N 0.776 121.154 120.400 -0.037 0.000 2.103 61 K HA -0.081 4.419 4.320 0.301 0.000 0.204 61 K C 1.968 178.448 176.600 -0.200 0.000 1.052 61 K CA 1.055 57.288 56.287 -0.091 0.000 0.945 61 K CB 0.211 32.664 32.500 -0.079 0.000 0.722 61 K HN 0.066 nan 8.250 nan 0.000 0.443 62 R N -1.091 119.166 120.500 -0.406 0.000 2.140 62 R HA 0.024 4.545 4.340 0.301 0.000 0.213 62 R C 1.317 177.170 176.300 -0.745 0.000 1.059 62 R CA 0.930 56.589 56.100 -0.736 0.000 1.000 62 R CB 0.162 29.689 30.300 -1.288 0.000 0.910 62 R HN 0.183 nan 8.270 nan 0.000 0.455 63 F N -1.674 118.248 119.950 -0.047 0.000 2.752 63 F HA 0.375 5.082 4.527 0.301 0.000 0.310 63 F C 1.451 177.256 175.800 0.007 0.000 1.097 63 F CA 0.126 58.110 58.000 -0.026 0.000 1.238 63 F CB 0.157 39.141 39.000 -0.027 0.000 1.061 63 F HN 0.103 nan 8.300 nan 0.000 0.591 64 G N 1.064 109.949 108.800 0.142 0.000 2.166 64 G HA2 -0.360 3.781 3.960 0.301 0.000 0.260 64 G HA3 -0.360 3.781 3.960 0.301 0.000 0.260 64 G C 0.565 175.542 174.900 0.130 0.000 0.986 64 G CA 0.198 45.360 45.100 0.103 0.000 0.683 64 G HN 0.628 nan 8.290 nan 0.000 0.527 65 C N -1.015 118.406 119.300 0.202 0.000 2.649 65 C HA 0.771 5.411 4.460 0.301 0.000 0.377 65 C C 1.247 176.313 174.990 0.127 0.000 1.321 65 C CA -1.243 57.874 59.018 0.167 0.000 2.368 65 C CB 0.638 28.503 27.740 0.210 0.000 2.597 65 C HN 0.750 nan 8.230 nan 0.000 0.678 66 R N 1.296 121.847 120.500 0.085 0.000 2.490 66 R HA 0.534 5.054 4.340 0.301 0.000 0.280 66 R C -0.809 175.518 176.300 0.044 0.000 1.077 66 R CA -0.361 55.772 56.100 0.054 0.000 1.065 66 R CB 0.313 30.635 30.300 0.037 0.000 1.003 66 R HN 0.767 nan 8.270 nan 0.000 0.470 67 I N 6.406 126.986 120.570 0.018 0.000 2.418 67 I HA 0.301 4.651 4.170 0.301 0.000 0.287 67 I C -0.151 175.918 176.117 -0.080 0.000 1.008 67 I CA -0.724 60.556 61.300 -0.032 0.000 1.104 67 I CB 1.614 39.596 38.000 -0.030 0.000 1.264 67 I HN 0.623 nan 8.210 nan 0.000 0.438 68 I N 5.219 125.701 120.570 -0.147 0.000 2.330 68 I HA 0.394 4.744 4.170 0.301 0.000 0.289 68 I C 0.612 176.538 176.117 -0.318 0.000 1.001 68 I CA -0.605 60.564 61.300 -0.219 0.000 1.193 68 I CB 1.740 39.551 38.000 -0.315 0.000 1.345 68 I HN 0.625 nan 8.210 nan 0.000 0.461 69 A N 4.681 127.246 122.820 -0.426 0.000 2.376 69 A HA 0.161 4.662 4.320 0.301 0.000 0.298 69 A C -0.042 177.053 177.584 -0.815 0.000 1.271 69 A CA -0.300 51.228 52.037 -0.848 0.000 0.926 69 A CB -0.123 18.114 19.000 -1.271 0.000 1.141 69 A HN 0.683 nan 8.150 nan 0.000 0.539 70 D N 2.934 123.001 120.400 -0.554 0.000 2.517 70 D HA 0.247 5.068 4.640 0.301 0.000 0.220 70 D C -0.334 175.882 176.300 -0.139 0.000 1.158 70 D CA -0.241 53.581 54.000 -0.297 0.000 0.992 70 D CB -0.325 40.365 40.800 -0.184 0.000 1.058 70 D HN 0.317 nan 8.370 nan 0.000 0.516 71 F N 1.825 121.552 119.950 -0.372 0.000 2.664 71 F HA 0.201 4.908 4.527 0.299 0.000 0.303 71 F C 1.113 176.872 175.800 -0.069 0.000 1.092 71 F CA -0.604 57.104 58.000 -0.486 0.000 1.305 71 F CB -0.194 38.552 39.000 -0.424 0.000 1.054 71 F HN 0.168 nan 8.300 nan 0.000 0.565 72 K N 0.615 121.070 120.400 0.091 0.000 3.177 72 K HA -0.178 4.322 4.320 0.301 0.000 0.266 72 K C -0.194 176.548 176.600 0.236 0.000 0.937 72 K CA 0.162 56.493 56.287 0.073 0.000 0.702 72 K CB -2.263 30.328 32.500 0.152 0.000 1.365 72 K HN 0.059 nan 8.250 nan 0.000 0.466 73 V N 0.225 120.253 119.914 0.191 0.000 2.539 73 V HA 0.063 4.364 4.120 0.301 0.000 0.300 73 V C 1.284 177.512 176.094 0.222 0.000 1.019 73 V CA 1.169 63.589 62.300 0.199 0.000 1.160 73 V CB 0.712 32.619 31.823 0.141 0.000 0.901 73 V HN 0.522 nan 8.190 nan 0.000 0.481 74 A N 3.764 126.701 122.820 0.195 0.000 3.106 74 A HA 0.398 4.898 4.320 0.301 0.000 0.227 74 A C -0.131 177.512 177.584 0.098 0.000 0.920 74 A CA -0.437 51.700 52.037 0.167 0.000 1.088 74 A CB 0.036 19.136 19.000 0.166 0.000 1.233 74 A HN 0.723 nan 8.150 nan 0.000 0.503 75 D N 0.068 120.518 120.400 0.084 0.000 2.616 75 D HA 0.537 5.357 4.640 0.301 0.000 0.260 75 D C 0.536 176.864 176.300 0.046 0.000 1.158 75 D CA -0.334 53.697 54.000 0.053 0.000 1.085 75 D CB 1.468 42.294 40.800 0.043 0.000 1.222 75 D HN 0.470 nan 8.370 nan 0.000 0.626 76 I N -1.983 118.606 120.570 0.031 0.000 3.004 76 I HA 0.225 4.576 4.170 0.301 0.000 0.287 76 I C -1.825 174.310 176.117 0.030 0.000 1.144 76 I CA -1.391 59.925 61.300 0.026 0.000 1.353 76 I CB 0.342 38.352 38.000 0.016 0.000 1.417 76 I HN 0.109 nan 8.210 nan 0.000 0.602 77 P HA -0.188 nan 4.420 nan 0.000 0.215 77 P C 1.113 178.430 177.300 0.028 0.000 1.163 77 P CA 1.688 64.805 63.100 0.030 0.000 0.894 77 P CB 0.096 31.810 31.700 0.024 0.000 0.791 78 E N -1.227 118.986 120.200 0.022 0.000 2.085 78 E HA -0.134 4.397 4.350 0.301 0.000 0.194 78 E C 2.043 178.655 176.600 0.021 0.000 0.994 78 E CA 1.688 58.100 56.400 0.020 0.000 0.801 78 E CB -1.564 28.145 29.700 0.015 0.000 0.743 78 E HN 0.241 nan 8.360 nan 0.000 0.453 79 T N 0.789 115.356 114.554 0.021 0.000 2.857 79 T HA -0.049 4.481 4.350 0.301 0.000 0.266 79 T C 1.481 176.198 174.700 0.028 0.000 1.048 79 T CA 1.004 63.116 62.100 0.020 0.000 1.139 79 T CB -0.247 68.631 68.868 0.016 0.000 0.874 79 T HN 0.063 nan 8.240 nan 0.000 0.455 80 N N 1.254 119.976 118.700 0.036 0.000 2.104 80 N HA -0.103 4.818 4.740 0.301 0.000 0.190 80 N C 1.798 177.330 175.510 0.037 0.000 1.024 80 N CA 1.072 54.150 53.050 0.045 0.000 0.853 80 N CB -0.283 38.236 38.487 0.054 0.000 1.008 80 N HN 0.584 nan 8.380 nan 0.000 0.424 81 E N 0.877 121.099 120.200 0.037 0.000 2.051 81 E HA -0.174 4.357 4.350 0.301 0.000 0.192 81 E C 1.474 178.092 176.600 0.031 0.000 0.991 81 E CA 1.185 57.609 56.400 0.040 0.000 0.799 81 E CB 0.104 29.828 29.700 0.040 0.000 0.748 81 E HN 0.295 nan 8.360 nan 0.000 0.449 82 K N 0.177 120.592 120.400 0.025 0.000 2.057 82 K HA -0.113 4.388 4.320 0.301 0.000 0.207 82 K C 2.252 178.859 176.600 0.011 0.000 1.049 82 K CA 1.411 57.710 56.287 0.020 0.000 0.931 82 K CB -0.144 32.365 32.500 0.016 0.000 0.714 82 K HN 0.238 nan 8.250 nan 0.000 0.440 83 I N 0.847 121.425 120.570 0.014 0.000 2.226 83 I HA -0.365 3.986 4.170 0.301 0.000 0.245 83 I C 2.415 178.510 176.117 -0.038 0.000 1.100 83 I CA 1.014 62.327 61.300 0.021 0.000 1.374 83 I CB -0.383 37.653 38.000 0.059 0.000 1.057 83 I HN 0.266 nan 8.210 nan 0.000 0.413 84 C N 0.446 119.689 119.300 -0.095 0.000 2.429 84 C HA -0.114 4.526 4.460 0.301 0.000 0.277 84 C C 2.905 177.706 174.990 -0.315 0.000 1.262 84 C CA 0.659 59.481 59.018 -0.328 0.000 1.733 84 C CB -1.211 26.435 27.740 -0.157 0.000 2.010 84 C HN 0.414 nan 8.230 nan 0.000 0.483 85 R N 1.045 121.517 120.500 -0.046 0.000 2.073 85 R HA -0.111 4.409 4.340 0.301 0.000 0.234 85 R C 2.422 178.741 176.300 0.032 0.000 1.134 85 R CA 1.671 57.803 56.100 0.054 0.000 0.952 85 R CB -0.540 29.799 30.300 0.065 0.000 0.850 85 R HN 0.546 nan 8.270 nan 0.000 0.433 86 A N 0.352 123.176 122.820 0.007 0.000 1.933 86 A HA -0.145 4.355 4.320 0.301 0.000 0.218 86 A C 2.161 179.765 177.584 0.034 0.000 1.175 86 A CA 1.895 53.950 52.037 0.030 0.000 0.628 86 A CB -0.709 18.310 19.000 0.032 0.000 0.814 86 A HN 0.282 nan 8.150 nan 0.000 0.444 87 T N -0.415 114.117 114.554 -0.036 0.000 2.737 87 T HA -0.073 4.457 4.350 0.301 0.000 0.265 87 T C 1.450 176.120 174.700 -0.050 0.000 1.038 87 T CA 1.539 63.603 62.100 -0.060 0.000 1.144 87 T CB -0.391 68.329 68.868 -0.247 0.000 0.866 87 T HN 0.405 nan 8.240 nan 0.000 0.434 88 F N 1.555 121.527 119.950 0.038 0.000 2.325 88 F HA 0.186 4.894 4.527 0.301 0.000 0.299 88 F C 2.200 178.014 175.800 0.023 0.000 1.090 88 F CA 0.098 58.107 58.000 0.015 0.000 1.392 88 F CB -0.565 38.442 39.000 0.012 0.000 1.053 88 F HN 0.087 nan 8.300 nan 0.000 0.521 89 K N 0.063 120.576 120.400 0.189 0.000 2.147 89 K HA -0.048 4.452 4.320 0.301 0.000 0.205 89 K C 2.081 178.741 176.600 0.101 0.000 1.049 89 K CA 1.059 57.419 56.287 0.122 0.000 0.936 89 K CB -0.326 32.227 32.500 0.088 0.000 0.722 89 K HN 0.189 nan 8.250 nan 0.000 0.446 90 A N 0.178 123.059 122.820 0.102 0.000 2.206 90 A HA 0.130 4.630 4.320 0.301 0.000 0.211 90 A C 1.385 179.020 177.584 0.085 0.000 1.158 90 A CA 1.034 53.123 52.037 0.087 0.000 0.761 90 A CB -0.247 18.808 19.000 0.092 0.000 0.801 90 A HN 0.430 nan 8.150 nan 0.000 0.473 91 G N -2.385 106.478 108.800 0.105 0.000 2.163 91 G HA2 0.148 4.289 3.960 0.301 0.000 0.213 91 G HA3 0.148 4.289 3.960 0.301 0.000 0.213 91 G C 0.384 175.339 174.900 0.092 0.000 0.991 91 G CA 0.106 45.260 45.100 0.090 0.000 0.653 91 G HN 1.522 nan 8.290 nan 0.000 0.518 92 A N 0.270 123.164 122.820 0.122 0.000 2.462 92 A HA 0.538 5.038 4.320 0.301 0.000 0.243 92 A C 1.138 178.820 177.584 0.165 0.000 1.076 92 A CA 0.816 52.913 52.037 0.100 0.000 0.773 92 A CB 0.309 19.326 19.000 0.028 0.000 1.010 92 A HN 0.219 nan 8.150 nan 0.000 0.493 93 D N 0.568 121.014 120.400 0.077 0.000 2.271 93 D HA 0.285 5.106 4.640 0.301 0.000 0.206 93 D C 0.680 177.016 176.300 0.060 0.000 0.967 93 D CA 1.634 55.653 54.000 0.031 0.000 0.867 93 D CB 0.362 41.173 40.800 0.018 0.000 0.960 93 D HN 0.703 nan 8.370 nan 0.000 0.509 94 A N 0.168 123.084 122.820 0.159 0.000 2.609 94 A HA 0.686 5.187 4.320 0.301 0.000 0.291 94 A C -1.590 176.121 177.584 0.212 0.000 1.096 94 A CA -0.588 51.606 52.037 0.262 0.000 0.684 94 A CB 1.882 21.078 19.000 0.326 0.000 1.282 94 A HN 0.067 nan 8.150 nan 0.000 0.412 95 I N 0.405 121.118 120.570 0.238 0.000 2.686 95 I HA 0.582 4.932 4.170 0.301 0.000 0.295 95 I C -1.517 174.633 176.117 0.056 0.000 1.114 95 I CA -1.092 60.200 61.300 -0.014 0.000 1.038 95 I CB 1.691 39.616 38.000 -0.126 0.000 1.238 95 I HN 0.619 nan 8.210 nan 0.000 0.420 96 I N 7.102 127.635 120.570 -0.062 0.000 2.331 96 I HA 0.404 4.755 4.170 0.301 0.000 0.292 96 I C -0.754 175.365 176.117 0.003 0.000 0.998 96 I CA -0.679 60.621 61.300 0.000 0.000 1.267 96 I CB 1.575 39.524 38.000 -0.085 0.000 1.386 96 I HN 0.180 nan 8.210 nan 0.000 0.476 97 V N 5.337 125.273 119.914 0.037 0.000 2.604 97 V HA 0.334 4.635 4.120 0.301 0.000 0.305 97 V C -0.013 176.118 176.094 0.062 0.000 1.043 97 V CA -0.853 61.483 62.300 0.060 0.000 0.888 97 V CB 1.812 33.684 31.823 0.082 0.000 0.995 97 V HN 0.562 nan 8.190 nan 0.000 0.429 98 H N 2.285 121.422 119.070 0.112 0.000 2.732 98 H HA 0.230 4.969 4.556 0.306 0.000 0.351 98 H C 1.031 176.443 175.328 0.140 0.000 1.090 98 H CA 0.905 57.034 56.048 0.135 0.000 1.431 98 H CB 1.916 31.765 29.762 0.144 0.000 1.447 98 H HN 0.847 nan 8.280 nan 0.000 0.582 99 G N 2.583 111.584 108.800 0.335 0.000 2.719 99 G HA2 -0.161 3.979 3.960 0.301 0.000 0.211 99 G HA3 -0.161 3.979 3.960 0.301 0.000 0.211 99 G C 1.406 176.444 174.900 0.231 0.000 1.140 99 G CA -0.223 45.017 45.100 0.233 0.000 0.790 99 G HN 0.531 nan 8.290 nan 0.000 0.529 100 F N 2.416 122.443 119.950 0.129 0.000 2.192 100 F HA -0.003 4.620 4.527 0.160 0.000 0.301 100 F C -0.043 175.772 175.800 0.026 0.000 1.079 100 F CA 1.045 59.079 58.000 0.056 0.000 1.303 100 F CB -0.492 38.507 39.000 -0.001 0.000 1.024 100 F HN 0.130 nan 8.300 nan 0.000 0.494 101 P HA 0.177 nan 4.420 nan 0.000 0.242 101 P C -0.073 177.231 177.300 0.007 0.000 1.197 101 P CA 1.146 64.288 63.100 0.070 0.000 0.765 101 P CB -0.157 31.603 31.700 0.099 0.000 0.936 102 G N -1.250 107.547 108.800 -0.005 0.000 2.555 102 G HA2 0.066 4.207 3.960 0.301 0.000 0.686 102 G HA3 0.066 4.207 3.960 0.301 0.000 0.686 102 G C 0.734 175.643 174.900 0.014 0.000 1.275 102 G CA -0.490 44.599 45.100 -0.018 0.000 0.871 102 G HN 0.087 nan 8.290 nan 0.000 0.603 103 A N -0.100 122.724 122.820 0.007 0.000 1.902 103 A HA 0.036 4.536 4.320 0.301 0.000 0.217 103 A C 2.210 179.807 177.584 0.021 0.000 1.181 103 A CA 2.715 54.763 52.037 0.018 0.000 0.623 103 A CB -0.647 18.360 19.000 0.012 0.000 0.818 103 A HN 1.506 nan 8.150 nan 0.000 0.443 104 D N -0.113 120.297 120.400 0.016 0.000 2.144 104 D HA -0.108 4.713 4.640 0.301 0.000 0.199 104 D C 1.810 178.127 176.300 0.028 0.000 0.984 104 D CA 1.709 55.720 54.000 0.019 0.000 0.834 104 D CB -0.959 39.849 40.800 0.013 0.000 0.955 104 D HN 0.306 nan 8.370 nan 0.000 0.465 105 S N -0.383 115.337 115.700 0.034 0.000 2.402 105 S HA -0.053 4.598 4.470 0.301 0.000 0.229 105 S C 2.194 176.828 174.600 0.055 0.000 1.021 105 S CA 0.736 58.964 58.200 0.047 0.000 0.974 105 S CB -0.155 63.079 63.200 0.057 0.000 0.800 105 S HN 0.203 nan 8.310 nan 0.000 0.484 106 V N 1.799 121.745 119.914 0.053 0.000 2.379 106 V HA -0.075 4.225 4.120 0.301 0.000 0.245 106 V C 2.479 178.598 176.094 0.042 0.000 1.044 106 V CA 1.585 63.916 62.300 0.053 0.000 1.036 106 V CB -0.566 31.286 31.823 0.048 0.000 0.664 106 V HN 0.271 nan 8.190 nan 0.000 0.453 107 R N 1.498 122.019 120.500 0.035 0.000 2.105 107 R HA -0.126 4.394 4.340 0.301 0.000 0.239 107 R C 2.123 178.446 176.300 0.038 0.000 1.135 107 R CA 1.973 58.091 56.100 0.030 0.000 0.967 107 R CB -1.059 29.255 30.300 0.024 0.000 0.861 107 R HN 0.435 nan 8.270 nan 0.000 0.442 108 A N -0.369 122.476 122.820 0.041 0.000 1.908 108 A HA -0.201 4.300 4.320 0.301 0.000 0.218 108 A C 2.535 180.157 177.584 0.063 0.000 1.181 108 A CA 1.772 53.837 52.037 0.047 0.000 0.627 108 A CB -1.080 17.946 19.000 0.044 0.000 0.818 108 A HN 0.566 nan 8.150 nan 0.000 0.445 109 C N -0.955 118.386 119.300 0.069 0.000 2.466 109 C HA 0.039 4.679 4.460 0.301 0.000 0.278 109 C C 2.597 177.657 174.990 0.116 0.000 1.288 109 C CA 0.770 59.846 59.018 0.097 0.000 1.722 109 C CB -1.497 26.296 27.740 0.088 0.000 2.017 109 C HN 0.624 nan 8.230 nan 0.000 0.488 110 L N 1.446 122.711 121.223 0.071 0.000 2.079 110 L HA -0.165 4.355 4.340 0.301 0.000 0.210 110 L C 2.379 179.278 176.870 0.048 0.000 1.081 110 L CA 1.336 56.204 54.840 0.047 0.000 0.752 110 L CB -0.743 41.326 42.059 0.017 0.000 0.896 110 L HN 0.439 nan 8.230 nan 0.000 0.433 111 N N -0.169 118.562 118.700 0.052 0.000 2.084 111 N HA -0.145 4.776 4.740 0.301 0.000 0.190 111 N C 1.887 177.436 175.510 0.064 0.000 1.030 111 N CA 1.367 54.444 53.050 0.045 0.000 0.849 111 N CB -0.519 37.993 38.487 0.042 0.000 1.012 111 N HN 0.134 nan 8.380 nan 0.000 0.423 112 V N 1.712 121.693 119.914 0.111 0.000 2.427 112 V HA -0.151 4.149 4.120 0.301 0.000 0.248 112 V C 2.468 178.664 176.094 0.169 0.000 1.051 112 V CA 1.644 64.044 62.300 0.167 0.000 1.048 112 V CB -0.993 30.971 31.823 0.235 0.000 0.666 112 V HN 0.281 nan 8.190 nan 0.000 0.456 113 A N -0.247 122.678 122.820 0.175 0.000 1.902 113 A HA -0.290 4.211 4.320 0.301 0.000 0.217 113 A C 2.304 179.804 177.584 -0.140 0.000 1.181 113 A CA 2.087 54.084 52.037 -0.066 0.000 0.623 113 A CB -0.513 18.496 19.000 0.016 0.000 0.818 113 A HN 0.623 nan 8.150 nan 0.000 0.443 114 E N -0.397 119.771 120.200 -0.053 0.000 2.077 114 E HA -0.247 4.283 4.350 0.301 0.000 0.193 114 E C 2.024 178.591 176.600 -0.055 0.000 0.989 114 E CA 1.316 57.682 56.400 -0.057 0.000 0.800 114 E CB -0.160 29.523 29.700 -0.027 0.000 0.746 114 E HN 0.769 nan 8.360 nan 0.000 0.452 115 E N -0.303 119.881 120.200 -0.027 0.000 2.150 115 E HA -0.160 4.371 4.350 0.301 0.000 0.193 115 E C 1.552 178.131 176.600 -0.035 0.000 0.985 115 E CA 1.063 57.455 56.400 -0.015 0.000 0.814 115 E CB 0.081 29.792 29.700 0.019 0.000 0.752 115 E HN 0.329 nan 8.360 nan 0.000 0.466 116 M N -0.756 118.796 119.600 -0.080 0.000 2.356 116 M HA 0.239 4.900 4.480 0.301 0.000 0.262 116 M C 0.694 176.877 176.300 -0.194 0.000 1.097 116 M CA 0.454 55.685 55.300 -0.115 0.000 0.991 116 M CB 1.483 34.029 32.600 -0.090 0.000 1.450 116 M HN 0.204 nan 8.290 nan 0.000 0.495 117 G N 2.441 111.127 108.800 -0.190 0.000 2.298 117 G HA2 -0.200 3.940 3.960 0.301 0.000 0.287 117 G HA3 -0.200 3.940 3.960 0.301 0.000 0.287 117 G C -0.303 174.438 174.900 -0.266 0.000 1.075 117 G CA -0.077 44.914 45.100 -0.182 0.000 0.960 117 G HN 0.356 nan 8.290 nan 0.000 0.502 118 R N -0.816 119.446 120.500 -0.396 0.000 2.950 118 R HA 0.781 5.301 4.340 0.301 0.000 0.253 118 R C -0.323 175.808 176.300 -0.281 0.000 1.168 118 R CA -0.929 54.883 56.100 -0.480 0.000 1.014 118 R CB 0.809 30.374 30.300 -1.226 0.000 1.228 118 R HN 0.268 nan 8.270 nan 0.000 0.487 119 E N 0.527 120.640 120.200 -0.145 0.000 2.256 119 E HA 0.452 4.982 4.350 0.301 0.000 0.267 119 E C -0.807 175.847 176.600 0.088 0.000 0.892 119 E CA -0.972 55.398 56.400 -0.050 0.000 0.775 119 E CB 2.762 32.433 29.700 -0.049 0.000 1.207 119 E HN 0.124 nan 8.360 nan 0.000 0.420 120 V N 2.756 122.673 119.914 0.006 0.000 2.459 120 V HA 0.388 4.689 4.120 0.301 0.000 0.295 120 V C -0.683 175.362 176.094 -0.081 0.000 1.029 120 V CA -0.582 61.758 62.300 0.067 0.000 0.874 120 V CB 0.734 32.575 31.823 0.031 0.000 0.985 120 V HN 0.489 nan 8.190 nan 0.000 0.438 121 F N 4.742 124.668 119.950 -0.040 0.000 2.411 121 F HA 0.534 5.240 4.527 0.298 0.000 0.352 121 F C -0.110 175.633 175.800 -0.095 0.000 1.123 121 F CA -0.553 57.406 58.000 -0.069 0.000 1.044 121 F CB 1.739 40.730 39.000 -0.015 0.000 1.135 121 F HN 0.305 nan 8.300 nan 0.000 0.461 122 L N 5.917 127.092 121.223 -0.079 0.000 2.260 122 L HA 0.442 4.963 4.340 0.301 0.000 0.289 122 L C -0.925 176.005 176.870 0.100 0.000 1.057 122 L CA -0.641 54.181 54.840 -0.030 0.000 0.811 122 L CB 0.720 42.687 42.059 -0.154 0.000 1.184 122 L HN 0.514 nan 8.230 nan 0.000 0.429 123 L N 5.645 126.923 121.223 0.091 0.000 2.325 123 L HA 0.360 4.881 4.340 0.301 0.000 0.284 123 L C 1.043 178.017 176.870 0.173 0.000 1.089 123 L CA 0.787 55.681 54.840 0.090 0.000 0.836 123 L CB 0.681 42.691 42.059 -0.082 0.000 1.184 123 L HN 0.935 nan 8.230 nan 0.000 0.444 124 T N 1.089 115.761 114.554 0.196 0.000 3.356 124 T HA 0.156 4.686 4.350 0.301 0.000 0.220 124 T C 0.513 175.326 174.700 0.189 0.000 0.963 124 T CA -0.005 62.219 62.100 0.207 0.000 1.540 124 T CB -0.313 68.667 68.868 0.187 0.000 1.320 124 T HN 0.566 nan 8.240 nan 0.000 0.448 125 E N 0.391 120.674 120.200 0.138 0.000 2.231 125 E HA 0.472 5.002 4.350 0.301 0.000 0.277 125 E C -0.738 175.930 176.600 0.113 0.000 0.999 125 E CA -0.532 55.937 56.400 0.113 0.000 0.827 125 E CB 1.093 30.832 29.700 0.065 0.000 1.101 125 E HN 0.409 nan 8.360 nan 0.000 0.393 126 M N 1.668 121.345 119.600 0.127 0.000 2.368 126 M HA 0.114 4.774 4.480 0.301 0.000 0.311 126 M C 1.262 177.637 176.300 0.124 0.000 1.168 126 M CA -0.241 55.164 55.300 0.175 0.000 1.044 126 M CB 1.494 34.299 32.600 0.341 0.000 1.506 126 M HN 0.645 nan 8.290 nan 0.000 0.475 127 S N -1.079 114.726 115.700 0.176 0.000 2.501 127 S HA 0.001 4.652 4.470 0.301 0.000 0.220 127 S C 0.595 175.260 174.600 0.108 0.000 0.997 127 S CA -0.102 58.165 58.200 0.110 0.000 0.919 127 S CB -0.453 62.803 63.200 0.092 0.000 0.778 127 S HN 0.768 nan 8.310 nan 0.000 0.523 128 H N 0.919 119.998 119.070 0.015 0.000 2.546 128 H HA 0.431 5.168 4.556 0.302 0.000 0.365 128 H C -2.345 172.982 175.328 -0.002 0.000 1.220 128 H CA -1.922 54.131 56.048 0.008 0.000 1.386 128 H CB -0.379 29.392 29.762 0.015 0.000 1.510 128 H HN -0.093 nan 8.280 nan 0.000 0.591 129 P HA -0.122 nan 4.420 nan 0.000 0.216 129 P C 1.727 178.874 177.300 -0.255 0.000 1.153 129 P CA 2.429 65.447 63.100 -0.137 0.000 0.858 129 P CB -0.397 31.279 31.700 -0.041 0.000 0.789 130 G N -0.198 108.435 108.800 -0.279 0.000 2.501 130 G HA2 -0.231 3.910 3.960 0.301 0.000 0.220 130 G HA3 -0.231 3.910 3.960 0.301 0.000 0.220 130 G C 1.559 176.227 174.900 -0.387 0.000 1.114 130 G CA 0.733 45.693 45.100 -0.233 0.000 0.757 130 G HN 0.353 nan 8.290 nan 0.000 0.559 131 A N 0.790 123.166 122.820 -0.739 0.000 2.070 131 A HA -0.001 4.500 4.320 0.301 0.000 0.220 131 A C 2.093 179.545 177.584 -0.219 0.000 1.159 131 A CA 1.594 53.386 52.037 -0.407 0.000 0.656 131 A CB -0.245 18.539 19.000 -0.361 0.000 0.800 131 A HN 0.499 nan 8.150 nan 0.000 0.453 132 E N -0.637 119.426 120.200 -0.228 0.000 2.274 132 E HA -0.104 4.427 4.350 0.301 0.000 0.194 132 E C 1.874 178.344 176.600 -0.218 0.000 0.996 132 E CA 0.871 57.169 56.400 -0.171 0.000 0.840 132 E CB -0.236 29.375 29.700 -0.149 0.000 0.772 132 E HN 0.694 nan 8.360 nan 0.000 0.491 133 M N -0.555 118.846 119.600 -0.331 0.000 2.099 133 M HA -0.110 4.551 4.480 0.301 0.000 0.262 133 M C 1.182 177.007 176.300 -0.791 0.000 1.067 133 M CA 1.770 56.685 55.300 -0.641 0.000 1.124 133 M CB 0.035 32.108 32.600 -0.878 0.000 1.353 133 M HN 0.122 nan 8.290 nan 0.000 0.410 134 F N -1.919 117.996 119.950 -0.058 0.000 2.658 134 F HA 0.255 4.867 4.527 0.141 0.000 0.293 134 F C 1.793 177.605 175.800 0.021 0.000 0.986 134 F CA -0.309 57.681 58.000 -0.017 0.000 1.182 134 F CB -0.316 38.623 39.000 -0.103 0.000 0.965 134 F HN -0.115 nan 8.300 nan 0.000 0.659 135 I N 0.468 121.076 120.570 0.064 0.000 2.202 135 I HA -0.285 4.065 4.170 0.301 0.000 0.242 135 I C 2.575 178.780 176.117 0.147 0.000 1.091 135 I CA 1.592 62.946 61.300 0.090 0.000 1.368 135 I CB -0.452 37.555 38.000 0.012 0.000 1.058 135 I HN 0.232 nan 8.210 nan 0.000 0.410 136 Q N 1.087 120.922 119.800 0.057 0.000 2.077 136 Q HA -0.220 4.301 4.340 0.301 0.000 0.206 136 Q C 2.187 178.227 176.000 0.067 0.000 0.989 136 Q CA 2.141 57.968 55.803 0.040 0.000 0.853 136 Q CB -0.371 28.358 28.738 -0.016 0.000 0.907 136 Q HN 0.580 nan 8.270 nan 0.000 0.418 137 G N -0.618 108.232 108.800 0.084 0.000 2.470 137 G HA2 -0.112 4.028 3.960 0.301 0.000 0.220 137 G HA3 -0.112 4.028 3.960 0.301 0.000 0.220 137 G C 1.122 176.090 174.900 0.114 0.000 1.121 137 G CA 0.724 45.876 45.100 0.087 0.000 0.766 137 G HN 0.469 nan 8.290 nan 0.000 0.553 138 A N -0.022 122.906 122.820 0.180 0.000 2.343 138 A HA 0.708 5.209 4.320 0.301 0.000 0.223 138 A C 2.446 180.117 177.584 0.145 0.000 1.214 138 A CA 1.187 53.323 52.037 0.165 0.000 0.900 138 A CB -0.090 19.055 19.000 0.241 0.000 0.942 138 A HN 0.478 nan 8.150 nan 0.000 0.507 139 A N 1.039 123.945 122.820 0.144 0.000 1.892 139 A HA -0.246 4.254 4.320 0.301 0.000 0.218 139 A C 1.691 179.321 177.584 0.078 0.000 1.188 139 A CA 2.226 54.335 52.037 0.120 0.000 0.631 139 A CB -0.622 18.432 19.000 0.091 0.000 0.822 139 A HN 0.406 nan 8.150 nan 0.000 0.447 140 D N -0.958 119.469 120.400 0.046 0.000 2.117 140 D HA -0.139 4.682 4.640 0.301 0.000 0.197 140 D C 1.935 178.251 176.300 0.027 0.000 0.987 140 D CA 1.499 55.511 54.000 0.019 0.000 0.829 140 D CB -0.299 40.504 40.800 0.004 0.000 0.961 140 D HN 0.719 nan 8.370 nan 0.000 0.460 141 E N -0.076 120.145 120.200 0.036 0.000 2.106 141 E HA -0.113 4.418 4.350 0.301 0.000 0.192 141 E C 2.144 178.772 176.600 0.046 0.000 0.984 141 E CA 0.476 56.894 56.400 0.029 0.000 0.806 141 E CB -0.015 29.695 29.700 0.017 0.000 0.750 141 E HN 0.264 nan 8.360 nan 0.000 0.458 142 I N 0.752 121.366 120.570 0.073 0.000 2.226 142 I HA -0.249 4.101 4.170 0.301 0.000 0.245 142 I C 2.526 178.722 176.117 0.132 0.000 1.100 142 I CA 0.937 62.301 61.300 0.105 0.000 1.374 142 I CB -0.306 37.789 38.000 0.158 0.000 1.057 142 I HN 0.168 nan 8.210 nan 0.000 0.413 143 A N 0.912 123.800 122.820 0.112 0.000 1.902 143 A HA -0.188 4.313 4.320 0.301 0.000 0.217 143 A C 2.395 180.025 177.584 0.078 0.000 1.181 143 A CA 1.358 53.454 52.037 0.097 0.000 0.623 143 A CB -0.530 18.455 19.000 -0.025 0.000 0.818 143 A HN 0.305 nan 8.150 nan 0.000 0.443 144 R N -1.203 119.323 120.500 0.043 0.000 2.096 144 R HA -0.099 4.421 4.340 0.301 0.000 0.235 144 R C 2.310 178.646 176.300 0.060 0.000 1.127 144 R CA 1.513 57.634 56.100 0.035 0.000 0.968 144 R CB -0.443 29.868 30.300 0.018 0.000 0.861 144 R HN 0.714 nan 8.270 nan 0.000 0.440 145 M N 0.274 119.916 119.600 0.070 0.000 2.117 145 M HA -0.098 4.563 4.480 0.301 0.000 0.262 145 M C 2.041 178.399 176.300 0.096 0.000 1.065 145 M CA 2.103 57.444 55.300 0.067 0.000 1.114 145 M CB -0.330 32.304 32.600 0.058 0.000 1.361 145 M HN 0.216 nan 8.290 nan 0.000 0.408 146 G N -0.182 108.716 108.800 0.163 0.000 2.418 146 G HA2 -0.177 3.963 3.960 0.301 0.000 0.217 146 G HA3 -0.177 3.963 3.960 0.301 0.000 0.217 146 G C 1.327 176.353 174.900 0.209 0.000 1.158 146 G CA 1.094 46.322 45.100 0.214 0.000 0.771 146 G HN 0.406 nan 8.290 nan 0.000 0.545 147 V N 1.493 121.528 119.914 0.202 0.000 2.287 147 V HA -0.175 4.126 4.120 0.301 0.000 0.248 147 V C 2.569 178.712 176.094 0.082 0.000 1.053 147 V CA 2.195 64.577 62.300 0.136 0.000 1.027 147 V CB -0.446 31.418 31.823 0.068 0.000 0.646 147 V HN 0.288 nan 8.190 nan 0.000 0.447 148 D N 0.075 120.513 120.400 0.064 0.000 2.182 148 D HA -0.119 4.702 4.640 0.301 0.000 0.201 148 D C 1.942 178.265 176.300 0.038 0.000 0.986 148 D CA 1.205 55.230 54.000 0.042 0.000 0.847 148 D CB -0.138 40.681 40.800 0.033 0.000 0.942 148 D HN 0.368 nan 8.370 nan 0.000 0.467 149 L N -0.665 120.585 121.223 0.044 0.000 2.554 149 L HA 0.134 4.655 4.340 0.301 0.000 0.226 149 L C 1.485 178.367 176.870 0.021 0.000 1.137 149 L CA 0.451 55.308 54.840 0.029 0.000 0.863 149 L CB -0.021 42.054 42.059 0.027 0.000 0.985 149 L HN 0.120 nan 8.230 nan 0.000 0.451 150 G N 0.024 108.845 108.800 0.034 0.000 2.141 150 G HA2 -0.241 3.900 3.960 0.301 0.000 0.242 150 G HA3 -0.241 3.900 3.960 0.301 0.000 0.242 150 G C 0.253 175.155 174.900 0.005 0.000 0.982 150 G CA -0.002 45.112 45.100 0.024 0.000 0.662 150 G HN 0.081 nan 8.290 nan 0.000 0.527 151 V N 0.302 120.213 119.914 -0.004 0.000 2.655 151 V HA 0.248 4.549 4.120 0.301 0.000 0.300 151 V C 1.410 177.453 176.094 -0.085 0.000 1.044 151 V CA 1.296 63.517 62.300 -0.131 0.000 1.095 151 V CB 1.407 33.059 31.823 -0.286 0.000 0.952 151 V HN 0.417 nan 8.190 nan 0.000 0.485 152 K N 2.383 122.681 120.400 -0.170 0.000 2.402 152 K HA 0.275 4.775 4.320 0.301 0.000 0.203 152 K C -0.067 176.488 176.600 -0.075 0.000 1.077 152 K CA -0.087 56.184 56.287 -0.027 0.000 1.051 152 K CB 0.474 32.950 32.500 -0.041 0.000 0.907 152 K HN 0.603 nan 8.250 nan 0.000 0.554 153 N N 0.551 118.988 118.700 -0.438 0.000 2.296 153 N HA 0.308 5.229 4.740 0.301 0.000 0.294 153 N C -1.338 173.826 175.510 -0.578 0.000 1.033 153 N CA -0.335 52.401 53.050 -0.523 0.000 0.839 153 N CB 1.524 39.181 38.487 -1.385 0.000 1.395 153 N HN -0.078 nan 8.380 nan 0.000 0.479 154 Y N -0.483 119.824 120.300 0.012 0.000 2.605 154 Y HA 0.572 5.300 4.550 0.297 0.000 0.343 154 Y C -0.180 175.837 175.900 0.195 0.000 1.036 154 Y CA -1.008 57.156 58.100 0.108 0.000 1.065 154 Y CB 1.893 40.384 38.460 0.052 0.000 1.288 154 Y HN 0.070 nan 8.280 nan 0.000 0.481 155 V N 1.224 121.325 119.914 0.311 0.000 2.531 155 V HA 0.882 5.183 4.120 0.301 0.000 0.301 155 V C -0.167 176.016 176.094 0.147 0.000 1.034 155 V CA -0.594 61.822 62.300 0.193 0.000 0.865 155 V CB 1.408 33.309 31.823 0.131 0.000 0.995 155 V HN 0.930 nan 8.190 nan 0.000 0.424 156 G N 4.030 112.890 108.800 0.100 0.000 2.642 156 G HA2 0.778 4.918 3.960 0.301 0.000 0.293 156 G HA3 0.778 4.918 3.960 0.301 0.000 0.293 156 G C -3.238 171.694 174.900 0.053 0.000 1.341 156 G CA -1.646 43.497 45.100 0.072 0.000 0.916 156 G HN 0.488 nan 8.290 nan 0.000 0.474 157 P HA 0.127 nan 4.420 nan 0.000 0.276 157 P C 0.702 178.023 177.300 0.035 0.000 1.253 157 P CA 0.053 63.176 63.100 0.039 0.000 0.766 157 P CB 1.986 33.705 31.700 0.031 0.000 0.845 158 S N 3.079 118.802 115.700 0.038 0.000 2.428 158 S HA -0.097 4.554 4.470 0.301 0.000 0.230 158 S C 1.653 176.274 174.600 0.035 0.000 1.014 158 S CA 1.865 60.090 58.200 0.042 0.000 0.957 158 S CB -0.953 62.265 63.200 0.030 0.000 0.784 158 S HN 0.619 nan 8.310 nan 0.000 0.499 159 T N -0.505 114.065 114.554 0.026 0.000 3.072 159 T HA 0.138 4.668 4.350 0.301 0.000 0.266 159 T C 0.792 175.497 174.700 0.008 0.000 1.127 159 T CA 0.292 62.402 62.100 0.017 0.000 1.107 159 T CB -0.263 68.614 68.868 0.016 0.000 0.910 159 T HN 0.339 nan 8.240 nan 0.000 0.513 160 R N 1.014 121.517 120.500 0.005 0.000 2.639 160 R HA 0.272 4.792 4.340 0.301 0.000 0.273 160 R C -2.571 173.715 176.300 -0.025 0.000 1.732 160 R CA -1.720 54.372 56.100 -0.013 0.000 1.586 160 R CB 1.357 31.641 30.300 -0.028 0.000 1.263 160 R HN 0.147 nan 8.270 nan 0.000 0.615 161 P HA -0.268 nan 4.420 nan 0.000 0.217 161 P C 1.337 178.518 177.300 -0.199 0.000 1.148 161 P CA 1.214 64.321 63.100 0.011 0.000 0.828 161 P CB 0.323 32.115 31.700 0.155 0.000 0.783 162 E N -0.069 120.046 120.200 -0.141 0.000 2.106 162 E HA -0.186 4.345 4.350 0.301 0.000 0.192 162 E C 1.764 178.234 176.600 -0.217 0.000 0.984 162 E CA 1.181 57.465 56.400 -0.193 0.000 0.806 162 E CB -0.653 28.987 29.700 -0.100 0.000 0.750 162 E HN 0.147 nan 8.360 nan 0.000 0.458 163 R N 0.374 120.784 120.500 -0.150 0.000 2.090 163 R HA 0.032 4.553 4.340 0.301 0.000 0.228 163 R C 2.489 178.697 176.300 -0.154 0.000 1.110 163 R CA 0.640 56.668 56.100 -0.121 0.000 0.973 163 R CB -1.010 29.250 30.300 -0.067 0.000 0.869 163 R HN 0.251 nan 8.270 nan 0.000 0.440 164 L N 0.858 121.975 121.223 -0.178 0.000 2.093 164 L HA -0.072 4.449 4.340 0.301 0.000 0.208 164 L C 2.371 179.041 176.870 -0.333 0.000 1.085 164 L CA 1.725 56.466 54.840 -0.165 0.000 0.755 164 L CB -0.728 41.297 42.059 -0.057 0.000 0.904 164 L HN 0.080 nan 8.230 nan 0.000 0.435 165 S N -0.886 114.382 115.700 -0.720 0.000 2.368 165 S HA -0.237 4.414 4.470 0.301 0.000 0.225 165 S C 2.273 176.652 174.600 -0.368 0.000 1.030 165 S CA 1.292 58.946 58.200 -0.910 0.000 0.999 165 S CB -0.328 62.127 63.200 -1.242 0.000 0.844 165 S HN 0.480 nan 8.310 nan 0.000 0.459 166 R N 1.000 121.336 120.500 -0.273 0.000 2.081 166 R HA 0.015 4.536 4.340 0.301 0.000 0.235 166 R C 2.163 178.383 176.300 -0.133 0.000 1.131 166 R CA 1.659 57.663 56.100 -0.160 0.000 0.960 166 R CB -1.257 28.970 30.300 -0.122 0.000 0.856 166 R HN 0.486 nan 8.270 nan 0.000 0.436 167 L N 0.601 121.743 121.223 -0.135 0.000 2.046 167 L HA -0.080 4.441 4.340 0.301 0.000 0.208 167 L C 2.274 179.053 176.870 -0.152 0.000 1.077 167 L CA 2.098 56.862 54.840 -0.127 0.000 0.747 167 L CB -0.742 41.263 42.059 -0.091 0.000 0.896 167 L HN 0.169 nan 8.230 nan 0.000 0.432 168 R N 0.295 120.725 120.500 -0.116 0.000 2.081 168 R HA -0.162 4.359 4.340 0.301 0.000 0.235 168 R C 2.076 178.333 176.300 -0.071 0.000 1.131 168 R CA 2.001 58.059 56.100 -0.069 0.000 0.960 168 R CB -0.588 29.729 30.300 0.028 0.000 0.856 168 R HN 0.610 nan 8.270 nan 0.000 0.436 169 E N -0.142 120.013 120.200 -0.075 0.000 2.077 169 E HA -0.174 4.356 4.350 0.301 0.000 0.193 169 E C 2.062 178.620 176.600 -0.070 0.000 0.989 169 E CA 1.701 58.067 56.400 -0.057 0.000 0.800 169 E CB -0.219 29.446 29.700 -0.058 0.000 0.746 169 E HN 0.389 nan 8.360 nan 0.000 0.452 170 I N 1.474 121.985 120.570 -0.098 0.000 2.179 170 I HA -0.236 4.114 4.170 0.301 0.000 0.242 170 I C 2.644 178.679 176.117 -0.137 0.000 1.088 170 I CA 1.078 62.316 61.300 -0.105 0.000 1.357 170 I CB -0.374 37.558 38.000 -0.113 0.000 1.051 170 I HN 0.190 nan 8.210 nan 0.000 0.409 171 I N -1.081 119.354 120.570 -0.225 0.000 3.059 171 I HA 0.313 4.663 4.170 0.301 0.000 0.270 171 I C 1.061 177.109 176.117 -0.115 0.000 1.238 171 I CA 0.454 61.589 61.300 -0.276 0.000 1.478 171 I CB -0.758 36.857 38.000 -0.641 0.000 1.097 171 I HN 0.256 nan 8.210 nan 0.000 0.455 172 G N 1.574 110.328 108.800 -0.075 0.000 2.746 172 G HA2 -0.201 3.940 3.960 0.301 0.000 0.685 172 G HA3 -0.201 3.940 3.960 0.301 0.000 0.685 172 G C 0.023 174.924 174.900 0.002 0.000 1.350 172 G CA -0.063 45.023 45.100 -0.023 0.000 0.837 172 G HN 0.270 nan 8.290 nan 0.000 0.564 173 Q N -0.251 119.562 119.800 0.021 0.000 2.297 173 Q HA -0.024 4.497 4.340 0.301 0.000 0.204 173 Q C 2.010 178.044 176.000 0.058 0.000 0.962 173 Q CA 1.939 57.766 55.803 0.039 0.000 0.879 173 Q CB -0.037 28.723 28.738 0.036 0.000 0.947 173 Q HN 0.700 nan 8.270 nan 0.000 0.462 174 D N 0.141 120.574 120.400 0.055 0.000 2.234 174 D HA -0.015 4.806 4.640 0.301 0.000 0.205 174 D C 0.253 176.617 176.300 0.106 0.000 0.962 174 D CA 0.322 54.363 54.000 0.070 0.000 0.855 174 D CB 0.228 41.058 40.800 0.050 0.000 0.951 174 D HN -0.046 nan 8.370 nan 0.000 0.500 175 S N -0.011 115.758 115.700 0.114 0.000 2.593 175 S HA 0.196 4.847 4.470 0.301 0.000 0.269 175 S C -0.248 174.500 174.600 0.245 0.000 1.334 175 S CA -0.552 57.760 58.200 0.187 0.000 1.015 175 S CB 0.559 63.876 63.200 0.195 0.000 0.912 175 S HN 0.084 nan 8.310 nan 0.000 0.541 176 F N 2.335 122.346 119.950 0.101 0.000 2.408 176 F HA 0.629 5.337 4.527 0.302 0.000 0.344 176 F C -0.677 175.231 175.800 0.180 0.000 1.112 176 F CA -1.134 56.925 58.000 0.099 0.000 1.096 176 F CB 0.842 39.863 39.000 0.034 0.000 1.129 176 F HN 0.324 nan 8.300 nan 0.000 0.486 177 L N 8.531 129.560 121.223 -0.322 0.000 2.409 177 L HA 0.619 5.139 4.340 0.301 0.000 0.272 177 L C -1.158 175.537 176.870 -0.290 0.000 0.980 177 L CA -0.653 54.105 54.840 -0.137 0.000 0.826 177 L CB 1.421 43.462 42.059 -0.029 0.000 1.268 177 L HN 0.566 nan 8.230 nan 0.000 0.407 178 I N 0.950 121.471 120.570 -0.083 0.000 2.693 178 I HA 0.847 5.197 4.170 0.301 0.000 0.303 178 I C -0.652 175.460 176.117 -0.008 0.000 1.025 178 I CA -0.556 60.693 61.300 -0.085 0.000 1.086 178 I CB 2.184 40.158 38.000 -0.042 0.000 1.268 178 I HN 0.625 nan 8.210 nan 0.000 0.440 179 S N 5.503 121.194 115.700 -0.016 0.000 2.677 179 S HA 0.646 5.297 4.470 0.301 0.000 0.283 179 S C -2.890 171.714 174.600 0.006 0.000 1.159 179 S CA -1.062 57.145 58.200 0.010 0.000 1.001 179 S CB 1.887 65.101 63.200 0.025 0.000 1.032 179 S HN 0.662 nan 8.310 nan 0.000 0.487 180 P HA 0.614 nan 4.420 nan 0.000 0.287 180 P C 0.533 177.846 177.300 0.022 0.000 1.279 180 P CA -0.008 63.099 63.100 0.011 0.000 0.867 180 P CB 1.482 33.188 31.700 0.010 0.000 1.127 181 G N -0.365 108.445 108.800 0.016 0.000 2.229 181 G HA2 -0.042 4.098 3.960 0.301 0.000 0.189 181 G HA3 -0.042 4.098 3.960 0.301 0.000 0.189 181 G C 0.228 175.132 174.900 0.007 0.000 1.000 181 G CA 0.069 45.180 45.100 0.019 0.000 0.663 181 G HN 0.802 nan 8.290 nan 0.000 0.493 182 A N 0.206 123.026 122.820 0.000 0.000 2.401 182 A HA 0.818 5.318 4.320 0.301 0.000 0.259 182 A C 1.678 179.248 177.584 -0.023 0.000 1.103 182 A CA 1.892 53.924 52.037 -0.008 0.000 0.789 182 A CB 0.344 19.338 19.000 -0.010 0.000 1.035 182 A HN 2.388 nan 8.150 nan 0.000 0.491 183 G N 1.407 110.192 108.800 -0.026 0.000 2.833 183 G HA2 0.051 4.192 3.960 0.301 0.000 0.260 183 G HA3 0.051 4.192 3.960 0.301 0.000 0.260 183 G C 1.492 176.368 174.900 -0.040 0.000 1.412 183 G CA 1.258 46.334 45.100 -0.040 0.000 0.986 183 G HN 1.985 nan 8.290 nan 0.000 0.556 184 A N -0.196 122.591 122.820 -0.055 0.000 1.927 184 A HA -0.094 4.407 4.320 0.301 0.000 0.220 184 A C 2.227 179.796 177.584 -0.026 0.000 1.185 184 A CA 2.702 54.709 52.037 -0.051 0.000 0.639 184 A CB -0.637 18.319 19.000 -0.074 0.000 0.820 184 A HN 0.798 nan 8.150 nan 0.000 0.451 185 Q N -2.115 117.676 119.800 -0.014 0.000 2.444 185 Q HA 0.258 4.778 4.340 0.301 0.000 0.206 185 Q C 1.236 177.238 176.000 0.002 0.000 0.948 185 Q CA 0.454 56.259 55.803 0.003 0.000 0.946 185 Q CB 0.128 28.877 28.738 0.018 0.000 1.027 185 Q HN 0.936 nan 8.270 nan 0.000 0.513 186 G N -0.008 108.789 108.800 -0.005 0.000 2.218 186 G HA2 -0.207 3.933 3.960 0.301 0.000 0.216 186 G HA3 -0.207 3.933 3.960 0.301 0.000 0.216 186 G C 0.399 175.299 174.900 -0.001 0.000 0.994 186 G CA -0.461 44.637 45.100 -0.004 0.000 0.637 186 G HN 0.521 nan 8.290 nan 0.000 0.505 187 G N -0.047 108.755 108.800 0.003 0.000 2.527 187 G HA2 0.451 4.592 3.960 0.301 0.000 0.248 187 G HA3 0.451 4.592 3.960 0.301 0.000 0.248 187 G C -0.528 174.373 174.900 0.002 0.000 1.231 187 G CA 0.621 45.726 45.100 0.009 0.000 0.838 187 G HN 0.429 nan 8.290 nan 0.000 0.570 188 D N 1.151 121.556 120.400 0.008 0.000 2.233 188 D HA 0.412 5.233 4.640 0.301 0.000 0.240 188 D C -1.400 174.897 176.300 -0.005 0.000 1.074 188 D CA -1.782 52.217 54.000 -0.002 0.000 0.838 188 D CB 2.188 42.989 40.800 0.001 0.000 1.124 188 D HN 0.004 nan 8.370 nan 0.000 0.475 189 P HA -0.087 nan 4.420 nan 0.000 0.214 189 P C 1.334 178.618 177.300 -0.027 0.000 1.163 189 P CA 1.344 64.432 63.100 -0.020 0.000 0.889 189 P CB 0.121 31.805 31.700 -0.027 0.000 0.790 190 G N -0.090 108.690 108.800 -0.032 0.000 2.446 190 G HA2 -0.251 3.890 3.960 0.301 0.000 0.217 190 G HA3 -0.251 3.890 3.960 0.301 0.000 0.217 190 G C 1.541 176.401 174.900 -0.067 0.000 1.168 190 G CA 0.693 45.765 45.100 -0.047 0.000 0.771 190 G HN 0.200 nan 8.290 nan 0.000 0.551 191 E N 0.385 120.559 120.200 -0.044 0.000 2.110 191 E HA -0.092 4.438 4.350 0.301 0.000 0.193 191 E C 2.799 179.373 176.600 -0.042 0.000 0.988 191 E CA 1.382 57.755 56.400 -0.045 0.000 0.804 191 E CB -0.711 29.000 29.700 0.019 0.000 0.745 191 E HN 0.351 nan 8.360 nan 0.000 0.458 192 T N 1.751 116.310 114.554 0.009 0.000 2.788 192 T HA -0.069 4.461 4.350 0.301 0.000 0.268 192 T C 1.935 176.632 174.700 -0.005 0.000 1.044 192 T CA 0.643 62.778 62.100 0.059 0.000 1.139 192 T CB -0.133 68.760 68.868 0.042 0.000 0.867 192 T HN 0.113 nan 8.240 nan 0.000 0.454 193 L N 0.534 121.716 121.223 -0.069 0.000 2.622 193 L HA 0.082 4.603 4.340 0.301 0.000 0.233 193 L C 2.515 179.268 176.870 -0.194 0.000 1.156 193 L CA 0.534 55.318 54.840 -0.094 0.000 0.866 193 L CB -0.361 41.657 42.059 -0.068 0.000 0.980 193 L HN 0.170 nan 8.230 nan 0.000 0.448 194 R N -0.798 119.470 120.500 -0.387 0.000 2.148 194 R HA -0.056 4.465 4.340 0.301 0.000 0.223 194 R C 1.386 177.214 176.300 -0.787 0.000 1.088 194 R CA 1.237 56.921 56.100 -0.693 0.000 0.985 194 R CB 0.051 29.658 30.300 -1.155 0.000 0.880 194 R HN 0.278 nan 8.270 nan 0.000 0.451 195 F N -0.936 119.000 119.950 -0.024 0.000 2.619 195 F HA 0.377 5.087 4.527 0.306 0.000 0.281 195 F C 0.913 176.686 175.800 -0.044 0.000 1.065 195 F CA -0.643 57.339 58.000 -0.030 0.000 1.304 195 F CB -0.232 38.751 39.000 -0.029 0.000 1.059 195 F HN -0.181 nan 8.300 nan 0.000 0.648 196 A N 0.595 123.473 122.820 0.098 0.000 2.293 196 A HA 0.298 4.799 4.320 0.301 0.000 0.302 196 A C 0.831 178.374 177.584 -0.068 0.000 1.119 196 A CA -0.331 51.705 52.037 -0.001 0.000 0.823 196 A CB 0.228 19.226 19.000 -0.004 0.000 1.097 196 A HN 0.236 nan 8.150 nan 0.000 0.491 197 D N 0.350 120.646 120.400 -0.173 0.000 2.183 197 D HA 0.180 5.001 4.640 0.301 0.000 0.203 197 D C 0.688 176.926 176.300 -0.104 0.000 0.969 197 D CA 1.889 55.793 54.000 -0.161 0.000 0.842 197 D CB 0.251 40.831 40.800 -0.367 0.000 0.957 197 D HN 0.677 nan 8.370 nan 0.000 0.484 198 A N 0.438 123.164 122.820 -0.157 0.000 2.572 198 A HA 0.585 5.086 4.320 0.301 0.000 0.295 198 A C -0.807 176.749 177.584 -0.047 0.000 1.072 198 A CA -0.795 51.212 52.037 -0.050 0.000 0.691 198 A CB 1.271 20.286 19.000 0.025 0.000 1.291 198 A HN 0.109 nan 8.150 nan 0.000 0.404 199 I N -0.675 119.885 120.570 -0.016 0.000 2.525 199 I HA 0.716 5.067 4.170 0.301 0.000 0.301 199 I C -0.752 175.359 176.117 -0.010 0.000 0.992 199 I CA -0.783 60.509 61.300 -0.014 0.000 1.162 199 I CB 1.447 39.440 38.000 -0.010 0.000 1.332 199 I HN 0.472 nan 8.210 nan 0.000 0.458 200 I N 5.467 126.029 120.570 -0.013 0.000 2.353 200 I HA 0.447 4.798 4.170 0.301 0.000 0.293 200 I C -0.630 175.484 176.117 -0.005 0.000 0.992 200 I CA -0.775 60.517 61.300 -0.012 0.000 1.268 200 I CB 1.841 39.827 38.000 -0.023 0.000 1.387 200 I HN 0.357 nan 8.210 nan 0.000 0.478 201 V N 5.578 125.494 119.914 0.002 0.000 2.569 201 V HA 0.527 4.828 4.120 0.301 0.000 0.301 201 V C 0.443 176.549 176.094 0.020 0.000 1.044 201 V CA -0.318 61.978 62.300 -0.006 0.000 0.874 201 V CB 1.404 33.215 31.823 -0.021 0.000 1.002 201 V HN 0.970 nan 8.190 nan 0.000 0.424 202 G N 3.147 111.945 108.800 -0.002 0.000 2.508 202 G HA2 0.129 4.270 3.960 0.301 0.000 0.217 202 G HA3 0.129 4.270 3.960 0.301 0.000 0.217 202 G C 1.073 175.714 174.900 -0.431 0.000 2.004 202 G CA -0.118 45.011 45.100 0.048 0.000 0.750 202 G HN 0.541 nan 8.290 nan 0.000 0.730 203 R N 0.581 120.648 120.500 -0.722 0.000 2.119 203 R HA -0.091 4.429 4.340 0.301 0.000 0.246 203 R C 2.818 178.824 176.300 -0.491 0.000 1.146 203 R CA 1.683 57.223 56.100 -0.933 0.000 0.962 203 R CB -0.463 29.545 30.300 -0.487 0.000 0.863 203 R HN 0.297 nan 8.270 nan 0.000 0.442 204 S N 0.220 115.756 115.700 -0.273 0.000 2.440 204 S HA -0.102 4.548 4.470 0.301 0.000 0.238 204 S C 1.744 176.259 174.600 -0.142 0.000 1.010 204 S CA 1.030 59.131 58.200 -0.165 0.000 0.972 204 S CB -0.072 63.062 63.200 -0.110 0.000 0.774 204 S HN 0.261 nan 8.310 nan 0.000 0.501 205 I N -0.446 120.032 120.570 -0.154 0.000 2.900 205 I HA 0.006 4.356 4.170 0.301 0.000 0.251 205 I C 2.038 178.148 176.117 -0.012 0.000 1.102 205 I CA 0.413 61.674 61.300 -0.064 0.000 1.457 205 I CB -0.389 37.606 38.000 -0.008 0.000 1.285 205 I HN 0.348 nan 8.210 nan 0.000 0.459 206 Y N 1.046 121.347 120.300 0.001 0.000 2.574 206 Y HA 0.110 4.840 4.550 0.300 0.000 0.294 206 Y C 1.612 177.519 175.900 0.011 0.000 1.142 206 Y CA 0.849 58.956 58.100 0.010 0.000 1.314 206 Y CB -0.784 37.687 38.460 0.019 0.000 0.991 206 Y HN 0.077 nan 8.280 nan 0.000 0.555 207 L N 0.387 121.556 121.223 -0.089 0.000 2.693 207 L HA 0.486 5.007 4.340 0.301 0.000 0.235 207 L C 1.218 178.074 176.870 -0.023 0.000 1.127 207 L CA -0.191 54.636 54.840 -0.022 0.000 0.914 207 L CB -0.171 41.812 42.059 -0.127 0.000 1.193 207 L HN 0.261 nan 8.230 nan 0.000 0.502 208 A N 0.003 122.803 122.820 -0.033 0.000 2.386 208 A HA 0.047 4.547 4.320 0.301 0.000 0.248 208 A C 0.855 178.440 177.584 0.003 0.000 1.082 208 A CA -0.244 51.778 52.037 -0.024 0.000 0.789 208 A CB 0.276 19.255 19.000 -0.034 0.000 1.025 208 A HN 0.184 nan 8.150 nan 0.000 0.490 209 D N 0.202 120.602 120.400 -0.001 0.000 2.149 209 D HA -0.111 4.710 4.640 0.301 0.000 0.198 209 D C 0.145 176.453 176.300 0.014 0.000 0.990 209 D CA 1.504 55.509 54.000 0.009 0.000 0.839 209 D CB 0.153 40.955 40.800 0.004 0.000 0.948 209 D HN 0.525 nan 8.370 nan 0.000 0.460 210 N N -0.361 118.344 118.700 0.008 0.000 2.664 210 N HA 0.130 5.050 4.740 0.301 0.000 0.257 210 N C -2.247 173.270 175.510 0.011 0.000 1.108 210 N CA -1.741 51.317 53.050 0.015 0.000 0.822 210 N CB 1.935 40.429 38.487 0.011 0.000 1.199 210 N HN -0.283 nan 8.380 nan 0.000 0.529 211 P HA -0.138 nan 4.420 nan 0.000 0.216 211 P C 1.057 178.367 177.300 0.017 0.000 1.154 211 P CA 1.583 64.698 63.100 0.026 0.000 0.865 211 P CB 0.375 32.109 31.700 0.056 0.000 0.789 212 A N -0.165 122.687 122.820 0.054 0.000 1.877 212 A HA -0.151 4.349 4.320 0.301 0.000 0.216 212 A C 2.338 179.912 177.584 -0.015 0.000 1.186 212 A CA 2.267 54.370 52.037 0.110 0.000 0.620 212 A CB -1.638 17.468 19.000 0.178 0.000 0.822 212 A HN 0.207 nan 8.150 nan 0.000 0.443 213 A N -0.361 122.451 122.820 -0.013 0.000 1.969 213 A HA 0.207 4.708 4.320 0.301 0.000 0.218 213 A C 2.464 179.987 177.584 -0.102 0.000 1.169 213 A CA 1.946 53.953 52.037 -0.049 0.000 0.635 213 A CB -0.887 18.102 19.000 -0.018 0.000 0.810 213 A HN 1.007 nan 8.150 nan 0.000 0.445 214 A N -0.019 122.748 122.820 -0.089 0.000 1.873 214 A HA 0.184 4.685 4.320 0.301 0.000 0.215 214 A C 2.523 180.013 177.584 -0.156 0.000 1.186 214 A CA 2.031 54.009 52.037 -0.098 0.000 0.616 214 A CB -1.064 17.894 19.000 -0.071 0.000 0.823 214 A HN 1.014 nan 8.150 nan 0.000 0.442 215 A N -0.096 122.598 122.820 -0.210 0.000 1.877 215 A HA 0.149 4.649 4.320 0.301 0.000 0.216 215 A C 2.523 179.802 177.584 -0.508 0.000 1.186 215 A CA 2.196 54.044 52.037 -0.316 0.000 0.620 215 A CB -1.096 17.712 19.000 -0.320 0.000 0.822 215 A HN 1.092 nan 8.150 nan 0.000 0.443 216 A N -0.493 121.910 122.820 -0.695 0.000 1.908 216 A HA 0.083 4.584 4.320 0.301 0.000 0.218 216 A C 2.412 179.840 177.584 -0.260 0.000 1.181 216 A CA 2.034 53.715 52.037 -0.594 0.000 0.627 216 A CB -1.398 17.379 19.000 -0.371 0.000 0.818 216 A HN 0.748 nan 8.150 nan 0.000 0.445 217 G N -0.057 108.630 108.800 -0.189 0.000 2.418 217 G HA2 -0.175 3.966 3.960 0.301 0.000 0.217 217 G HA3 -0.175 3.966 3.960 0.301 0.000 0.217 217 G C 1.528 176.367 174.900 -0.101 0.000 1.158 217 G CA 1.092 46.124 45.100 -0.113 0.000 0.771 217 G HN 0.484 nan 8.290 nan 0.000 0.545 218 I N 0.553 121.052 120.570 -0.118 0.000 2.226 218 I HA -0.140 4.210 4.170 0.301 0.000 0.245 218 I C 2.642 178.712 176.117 -0.078 0.000 1.100 218 I CA 0.864 62.111 61.300 -0.089 0.000 1.374 218 I CB -0.194 37.753 38.000 -0.088 0.000 1.057 218 I HN 0.148 nan 8.210 nan 0.000 0.413 219 I N 0.536 121.044 120.570 -0.103 0.000 2.286 219 I HA -0.269 4.082 4.170 0.301 0.000 0.248 219 I C 2.579 178.670 176.117 -0.042 0.000 1.115 219 I CA 1.241 62.503 61.300 -0.064 0.000 1.392 219 I CB -0.325 37.635 38.000 -0.067 0.000 1.065 219 I HN 0.236 nan 8.210 nan 0.000 0.418 220 E N 1.392 121.559 120.200 -0.054 0.000 2.110 220 E HA -0.218 4.313 4.350 0.301 0.000 0.193 220 E C 2.177 178.760 176.600 -0.029 0.000 0.988 220 E CA 1.834 58.214 56.400 -0.033 0.000 0.804 220 E CB -0.160 29.518 29.700 -0.036 0.000 0.745 220 E HN 0.477 nan 8.360 nan 0.000 0.458 221 S N 0.049 115.727 115.700 -0.037 0.000 2.481 221 S HA -0.104 4.547 4.470 0.301 0.000 0.231 221 S C 1.714 176.297 174.600 -0.029 0.000 0.996 221 S CA 0.831 59.012 58.200 -0.032 0.000 0.942 221 S CB -0.636 62.542 63.200 -0.035 0.000 0.768 221 S HN 0.537 nan 8.310 nan 0.000 0.520 222 I N -2.674 117.880 120.570 -0.027 0.000 3.936 222 I HA 0.463 4.813 4.170 0.301 0.000 0.330 222 I C 1.494 177.601 176.117 -0.016 0.000 1.509 222 I CA -0.617 60.669 61.300 -0.025 0.000 1.126 222 I CB 0.135 38.119 38.000 -0.025 0.000 1.115 222 I HN 0.015 nan 8.210 nan 0.000 0.424 223 K N 2.757 123.150 120.400 -0.013 0.000 2.089 223 K HA -0.254 4.247 4.320 0.301 0.000 0.210 223 K C 1.495 178.092 176.600 -0.004 0.000 1.048 223 K CA 2.679 58.964 56.287 -0.004 0.000 0.926 223 K CB -0.124 32.374 32.500 -0.002 0.000 0.714 223 K HN 0.662 nan 8.250 nan 0.000 0.448 224 D N 0.022 120.416 120.400 -0.010 0.000 2.371 224 D HA -0.089 4.732 4.640 0.301 0.000 0.221 224 D C 0.520 176.812 176.300 -0.014 0.000 0.986 224 D CA 0.415 54.409 54.000 -0.011 0.000 0.899 224 D CB -0.055 40.736 40.800 -0.015 0.000 0.902 224 D HN 0.061 nan 8.370 nan 0.000 0.530 225 L N 0.000 121.214 121.223 -0.015 0.000 2.949 225 L HA 0.000 4.521 4.340 0.301 0.000 0.249 225 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 225 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502