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 1hgb_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.104 176.094 0.017 0.000 1.182 1 V CA 0.000 62.304 62.300 0.007 0.000 1.235 1 V CB 0.000 31.825 31.823 0.003 0.000 1.184 2 L N 5.311 126.552 121.223 0.029 0.000 2.331 2 L HA 0.544 4.878 4.340 -0.010 0.000 0.278 2 L C 0.794 177.676 176.870 0.020 0.000 1.106 2 L CA 0.110 54.972 54.840 0.037 0.000 0.824 2 L CB 1.673 43.770 42.059 0.063 0.000 1.142 2 L HN 0.874 nan 8.230 nan 0.000 0.443 3 S N 2.861 118.570 115.700 0.014 0.000 2.672 3 S HA 0.396 4.861 4.470 -0.010 0.000 0.276 3 S C -1.882 172.719 174.600 0.002 0.000 1.207 3 S CA -1.337 56.866 58.200 0.006 0.000 1.002 3 S CB 1.467 64.668 63.200 0.002 0.000 0.998 3 S HN 0.372 nan 8.310 nan 0.000 0.542 4 P HA -0.181 nan 4.420 nan 0.000 0.218 4 P C 1.514 178.809 177.300 -0.008 0.000 1.154 4 P CA 2.303 65.400 63.100 -0.006 0.000 0.872 4 P CB -0.286 31.411 31.700 -0.005 0.000 0.790 5 A N -0.440 122.376 122.820 -0.007 0.000 1.898 5 A HA -0.201 4.114 4.320 -0.010 0.000 0.216 5 A C 2.031 179.609 177.584 -0.010 0.000 1.181 5 A CA 1.943 53.975 52.037 -0.009 0.000 0.620 5 A CB -1.298 17.697 19.000 -0.008 0.000 0.819 5 A HN 0.099 nan 8.150 nan 0.000 0.442 6 D N 0.050 120.447 120.400 -0.004 0.000 2.117 6 D HA -0.137 4.497 4.640 -0.010 0.000 0.197 6 D C 1.904 178.191 176.300 -0.020 0.000 0.987 6 D CA 1.515 55.515 54.000 0.001 0.000 0.829 6 D CB -0.278 40.535 40.800 0.023 0.000 0.961 6 D HN 0.510 nan 8.370 nan 0.000 0.460 7 K N 0.103 120.488 120.400 -0.024 0.000 2.057 7 K HA -0.059 4.255 4.320 -0.010 0.000 0.207 7 K C 2.221 178.786 176.600 -0.058 0.000 1.049 7 K CA 1.175 57.430 56.287 -0.053 0.000 0.931 7 K CB -0.181 32.298 32.500 -0.035 0.000 0.714 7 K HN 0.030 nan 8.250 nan 0.000 0.440 8 T N 1.500 116.034 114.554 -0.033 0.000 2.674 8 T HA -0.123 4.221 4.350 -0.010 0.000 0.265 8 T C 1.583 176.270 174.700 -0.021 0.000 1.039 8 T CA 1.493 63.578 62.100 -0.025 0.000 1.150 8 T CB -0.346 68.513 68.868 -0.015 0.000 0.864 8 T HN 0.191 nan 8.240 nan 0.000 0.427 9 N N 1.240 119.929 118.700 -0.019 0.000 2.061 9 N HA -0.124 4.610 4.740 -0.010 0.000 0.193 9 N C 2.164 177.671 175.510 -0.005 0.000 1.030 9 N CA 1.645 54.690 53.050 -0.009 0.000 0.856 9 N CB -0.870 37.612 38.487 -0.008 0.000 1.023 9 N HN 0.490 nan 8.380 nan 0.000 0.424 10 V N -1.054 118.830 119.914 -0.050 0.000 2.453 10 V HA -0.036 4.078 4.120 -0.010 0.000 0.247 10 V C 2.024 178.078 176.094 -0.067 0.000 1.048 10 V CA 1.238 63.473 62.300 -0.108 0.000 1.049 10 V CB -0.469 31.154 31.823 -0.333 0.000 0.672 10 V HN 0.099 nan 8.190 nan 0.000 0.457 11 K N 1.185 121.543 120.400 -0.070 0.000 2.057 11 K HA -0.026 4.288 4.320 -0.010 0.000 0.207 11 K C 2.452 179.080 176.600 0.047 0.000 1.049 11 K CA 1.608 57.884 56.287 -0.018 0.000 0.931 11 K CB -0.530 31.949 32.500 -0.035 0.000 0.714 11 K HN 0.605 nan 8.250 nan 0.000 0.440 12 A N 1.722 124.560 122.820 0.031 0.000 1.855 12 A HA -0.082 4.233 4.320 -0.010 0.000 0.215 12 A C 2.444 180.070 177.584 0.069 0.000 1.191 12 A CA 1.829 53.891 52.037 0.041 0.000 0.613 12 A CB -0.754 18.261 19.000 0.026 0.000 0.829 12 A HN 0.309 nan 8.150 nan 0.000 0.442 13 A N -1.294 121.579 122.820 0.089 0.000 1.859 13 A HA -0.251 4.063 4.320 -0.010 0.000 0.217 13 A C 2.185 179.860 177.584 0.151 0.000 1.198 13 A CA 1.571 53.686 52.037 0.130 0.000 0.629 13 A CB -1.193 17.910 19.000 0.172 0.000 0.830 13 A HN 0.819 nan 8.150 nan 0.000 0.446 14 W N 0.632 121.933 121.300 0.001 0.000 2.342 14 W HA -0.178 4.473 4.660 -0.014 0.000 0.297 14 W C 2.206 178.733 176.519 0.013 0.000 1.213 14 W CA 1.637 58.988 57.345 0.010 0.000 1.251 14 W CB -0.530 28.902 29.460 -0.047 0.000 1.136 14 W HN 0.428 nan 8.180 nan 0.000 0.526 15 G N 1.063 109.925 108.800 0.103 0.000 2.491 15 G HA2 -0.324 3.631 3.960 -0.010 0.000 0.218 15 G HA3 -0.324 3.631 3.960 -0.010 0.000 0.218 15 G C 1.615 176.487 174.900 -0.046 0.000 1.180 15 G CA 1.212 46.331 45.100 0.031 0.000 0.774 15 G HN 0.059 nan 8.290 nan 0.000 0.562 16 K N 0.332 120.715 120.400 -0.027 0.000 2.044 16 K HA -0.064 4.251 4.320 -0.010 0.000 0.210 16 K C 2.663 179.221 176.600 -0.070 0.000 1.049 16 K CA 0.926 57.201 56.287 -0.020 0.000 0.927 16 K CB -1.201 31.314 32.500 0.025 0.000 0.713 16 K HN 0.264 nan 8.250 nan 0.000 0.443 17 V N 0.456 120.255 119.914 -0.192 0.000 2.233 17 V HA -0.318 3.796 4.120 -0.010 0.000 0.252 17 V C 1.992 177.884 176.094 -0.337 0.000 1.063 17 V CA 2.356 64.460 62.300 -0.327 0.000 1.032 17 V CB -1.317 29.989 31.823 -0.861 0.000 0.645 17 V HN 0.677 nan 8.190 nan 0.000 0.446 18 G N -0.211 108.366 108.800 -0.371 0.000 2.634 18 G HA2 -0.384 3.570 3.960 -0.010 0.000 0.318 18 G HA3 -0.384 3.570 3.960 -0.010 0.000 0.318 18 G C 1.112 175.813 174.900 -0.332 0.000 1.207 18 G CA 0.916 45.858 45.100 -0.262 0.000 0.987 18 G HN 1.444 nan 8.290 nan 0.000 0.547 19 A N -0.540 122.059 122.820 -0.370 0.000 2.248 19 A HA 0.196 4.511 4.320 -0.010 0.000 0.210 19 A C 1.659 178.766 177.584 -0.795 0.000 1.174 19 A CA 2.035 53.770 52.037 -0.504 0.000 0.750 19 A CB -0.469 18.253 19.000 -0.464 0.000 0.780 19 A HN 0.727 nan 8.150 nan 0.000 0.478 20 H N -1.915 116.832 119.070 -0.539 0.000 2.827 20 H HA 0.303 4.853 4.556 -0.009 0.000 0.269 20 H C 2.272 177.017 175.328 -0.971 0.000 1.031 20 H CA 0.560 56.105 56.048 -0.839 0.000 1.202 20 H CB -0.057 28.846 29.762 -1.430 0.000 1.511 20 H HN 0.503 nan 8.280 nan 0.000 0.517 21 A N 1.276 123.707 122.820 -0.649 0.000 1.985 21 A HA -0.246 4.068 4.320 -0.010 0.000 0.223 21 A C 2.653 180.163 177.584 -0.122 0.000 1.189 21 A CA 2.047 53.867 52.037 -0.361 0.000 0.658 21 A CB -1.178 17.722 19.000 -0.167 0.000 0.820 21 A HN 0.472 nan 8.150 nan 0.000 0.464 22 G N -0.886 107.839 108.800 -0.125 0.000 2.434 22 G HA2 -0.144 3.810 3.960 -0.010 0.000 0.214 22 G HA3 -0.144 3.810 3.960 -0.010 0.000 0.214 22 G C 1.295 176.200 174.900 0.008 0.000 1.202 22 G CA 1.146 46.231 45.100 -0.026 0.000 0.788 22 G HN 0.522 nan 8.290 nan 0.000 0.539 23 E N 0.170 120.350 120.200 -0.032 0.000 2.086 23 E HA -0.160 4.185 4.350 -0.010 0.000 0.200 23 E C 2.285 178.994 176.600 0.181 0.000 1.012 23 E CA 1.268 57.703 56.400 0.058 0.000 0.812 23 E CB -0.431 29.308 29.700 0.065 0.000 0.743 23 E HN 0.547 nan 8.360 nan 0.000 0.453 24 Y N 0.037 120.274 120.300 -0.106 0.000 2.163 24 Y HA 0.035 4.580 4.550 -0.007 0.000 0.288 24 Y C 2.528 178.411 175.900 -0.028 0.000 1.136 24 Y CA 0.970 58.992 58.100 -0.130 0.000 1.147 24 Y CB -1.359 36.983 38.460 -0.196 0.000 0.987 24 Y HN 0.130 nan 8.280 nan 0.000 0.509 25 G N 0.054 108.968 108.800 0.190 0.000 2.491 25 G HA2 -0.290 3.664 3.960 -0.010 0.000 0.218 25 G HA3 -0.290 3.664 3.960 -0.010 0.000 0.218 25 G C 2.008 176.966 174.900 0.097 0.000 1.180 25 G CA 1.893 47.082 45.100 0.147 0.000 0.774 25 G HN 0.477 nan 8.290 nan 0.000 0.562 26 A N 0.719 123.600 122.820 0.102 0.000 1.873 26 A HA -0.155 4.159 4.320 -0.010 0.000 0.218 26 A C 2.209 179.825 177.584 0.053 0.000 1.193 26 A CA 2.279 54.373 52.037 0.095 0.000 0.629 26 A CB -0.724 18.339 19.000 0.106 0.000 0.826 26 A HN 0.520 nan 8.150 nan 0.000 0.447 27 E N -0.317 119.917 120.200 0.057 0.000 2.085 27 E HA -0.166 4.178 4.350 -0.010 0.000 0.194 27 E C 2.102 178.678 176.600 -0.041 0.000 0.994 27 E CA 1.181 57.592 56.400 0.018 0.000 0.801 27 E CB -0.279 29.447 29.700 0.043 0.000 0.743 27 E HN 0.552 nan 8.360 nan 0.000 0.453 28 A N 0.813 123.615 122.820 -0.030 0.000 1.972 28 A HA -0.125 4.189 4.320 -0.010 0.000 0.219 28 A C 2.171 179.659 177.584 -0.161 0.000 1.169 28 A CA 0.976 52.971 52.037 -0.070 0.000 0.635 28 A CB -0.511 18.482 19.000 -0.013 0.000 0.810 28 A HN 0.301 nan 8.150 nan 0.000 0.446 29 L N -1.064 120.036 121.223 -0.205 0.000 2.027 29 L HA -0.189 4.145 4.340 -0.010 0.000 0.206 29 L C 2.648 179.104 176.870 -0.691 0.000 1.074 29 L CA 1.834 56.375 54.840 -0.498 0.000 0.745 29 L CB -0.497 41.380 42.059 -0.303 0.000 0.898 29 L HN 0.539 nan 8.230 nan 0.000 0.433 30 E N 0.213 120.257 120.200 -0.260 0.000 2.077 30 E HA -0.233 4.112 4.350 -0.010 0.000 0.193 30 E C 2.363 178.880 176.600 -0.139 0.000 0.989 30 E CA 1.081 57.419 56.400 -0.103 0.000 0.800 30 E CB 0.135 29.812 29.700 -0.038 0.000 0.746 30 E HN 0.320 nan 8.360 nan 0.000 0.452 31 R N -0.030 120.369 120.500 -0.167 0.000 2.083 31 R HA -0.149 4.185 4.340 -0.010 0.000 0.237 31 R C 2.556 178.763 176.300 -0.155 0.000 1.137 31 R CA 1.830 57.839 56.100 -0.152 0.000 0.951 31 R CB -0.364 29.852 30.300 -0.138 0.000 0.851 31 R HN 0.312 nan 8.270 nan 0.000 0.434 32 M N 0.074 119.568 119.600 -0.176 0.000 2.108 32 M HA -0.180 4.294 4.480 -0.010 0.000 0.261 32 M C 1.410 177.708 176.300 -0.004 0.000 1.066 32 M CA 1.773 57.041 55.300 -0.052 0.000 1.107 32 M CB -0.020 32.461 32.600 -0.199 0.000 1.356 32 M HN 0.026 nan 8.290 nan 0.000 0.406 33 F N 0.379 120.332 119.950 0.006 0.000 2.186 33 F HA -0.128 4.395 4.527 -0.007 0.000 0.299 33 F C 2.086 177.870 175.800 -0.026 0.000 1.090 33 F CA 1.102 59.097 58.000 -0.008 0.000 1.307 33 F CB -1.123 37.848 39.000 -0.048 0.000 1.019 33 F HN 0.137 nan 8.300 nan 0.000 0.489 34 L N -1.222 120.050 121.223 0.082 0.000 2.072 34 L HA -0.144 4.191 4.340 -0.010 0.000 0.205 34 L C 2.376 179.179 176.870 -0.111 0.000 1.079 34 L CA 1.170 56.005 54.840 -0.009 0.000 0.752 34 L CB -0.657 41.373 42.059 -0.047 0.000 0.906 34 L HN 0.055 nan 8.230 nan 0.000 0.436 35 S N -0.662 114.874 115.700 -0.273 0.000 2.395 35 S HA 0.033 4.497 4.470 -0.010 0.000 0.225 35 S C 0.311 174.518 174.600 -0.655 0.000 1.027 35 S CA 0.772 58.593 58.200 -0.630 0.000 0.965 35 S CB 0.046 62.565 63.200 -1.136 0.000 0.812 35 S HN 0.205 nan 8.310 nan 0.000 0.482 36 F N 0.601 120.593 119.950 0.069 0.000 2.550 36 F HA 0.420 4.938 4.527 -0.016 0.000 0.348 36 F C -2.437 173.434 175.800 0.119 0.000 1.219 36 F CA -2.573 55.475 58.000 0.081 0.000 1.203 36 F CB 0.779 39.823 39.000 0.074 0.000 1.436 36 F HN -0.071 nan 8.300 nan 0.000 0.541 37 P HA -0.182 nan 4.420 nan 0.000 0.222 37 P C 1.788 179.192 177.300 0.174 0.000 1.142 37 P CA 1.701 64.902 63.100 0.168 0.000 0.788 37 P CB -0.072 31.686 31.700 0.097 0.000 0.767 38 T N -4.216 110.455 114.554 0.195 0.000 2.962 38 T HA -0.148 4.196 4.350 -0.010 0.000 0.270 38 T C 1.746 176.583 174.700 0.228 0.000 1.088 38 T CA 1.788 63.987 62.100 0.165 0.000 1.127 38 T CB -1.694 67.260 68.868 0.145 0.000 0.883 38 T HN 0.229 nan 8.240 nan 0.000 0.493 39 T N 0.352 115.100 114.554 0.323 0.000 2.833 39 T HA -0.025 4.319 4.350 -0.010 0.000 0.269 39 T C 1.882 176.895 174.700 0.522 0.000 1.054 39 T CA 0.902 63.277 62.100 0.458 0.000 1.135 39 T CB -0.525 68.594 68.868 0.418 0.000 0.869 39 T HN 0.432 nan 8.240 nan 0.000 0.466 40 K N 1.202 121.791 120.400 0.315 0.000 2.280 40 K HA -0.086 4.228 4.320 -0.010 0.000 0.202 40 K C 2.613 179.261 176.600 0.080 0.000 1.047 40 K CA 1.608 57.937 56.287 0.069 0.000 0.942 40 K CB -0.546 31.916 32.500 -0.064 0.000 0.739 40 K HN 0.723 nan 8.250 nan 0.000 0.457 41 T N -1.797 112.788 114.554 0.052 0.000 2.996 41 T HA -0.173 4.171 4.350 -0.010 0.000 0.271 41 T C 1.345 175.864 174.700 -0.302 0.000 1.126 41 T CA 1.032 63.040 62.100 -0.153 0.000 1.103 41 T CB -0.288 68.424 68.868 -0.259 0.000 0.870 41 T HN 0.229 nan 8.240 nan 0.000 0.528 42 Y N -0.480 119.847 120.300 0.046 0.000 2.458 42 Y HA 0.459 5.004 4.550 -0.009 0.000 0.256 42 Y C 0.391 176.013 175.900 -0.464 0.000 1.159 42 Y CA -1.088 56.900 58.100 -0.187 0.000 1.261 42 Y CB 0.370 38.679 38.460 -0.253 0.000 1.119 42 Y HN 0.229 nan 8.280 nan 0.000 0.524 43 F N -0.516 119.353 119.950 -0.135 0.000 2.761 43 F HA 0.368 4.889 4.527 -0.010 0.000 0.367 43 F C -1.965 173.543 175.800 -0.487 0.000 1.386 43 F CA -2.514 55.136 58.000 -0.584 0.000 1.177 43 F CB 0.442 38.920 39.000 -0.870 0.000 1.092 43 F HN -0.090 nan 8.300 nan 0.000 0.517 44 P HA -0.205 nan 4.420 nan 0.000 0.216 44 P C 1.517 178.866 177.300 0.082 0.000 1.150 44 P CA 1.677 64.810 63.100 0.055 0.000 0.837 44 P CB -0.147 31.609 31.700 0.093 0.000 0.786 45 H N -3.051 116.071 119.070 0.088 0.000 2.563 45 H HA 0.108 4.658 4.556 -0.010 0.000 0.272 45 H C 0.272 175.812 175.328 0.353 0.000 1.005 45 H CA 0.060 56.214 56.048 0.177 0.000 1.171 45 H CB -0.946 28.927 29.762 0.184 0.000 1.351 45 H HN 0.084 nan 8.280 nan 0.000 0.602 46 F N 1.717 121.467 119.950 -0.334 0.000 2.483 46 F HA 0.251 4.773 4.527 -0.009 0.000 0.329 46 F C 0.457 176.178 175.800 -0.132 0.000 1.064 46 F CA -1.997 55.877 58.000 -0.209 0.000 0.986 46 F CB 1.295 40.146 39.000 -0.248 0.000 1.218 46 F HN -0.054 nan 8.300 nan 0.000 0.484 47 D N 2.188 122.606 120.400 0.030 0.000 2.316 47 D HA 0.231 4.865 4.640 -0.010 0.000 0.245 47 D C -0.229 176.084 176.300 0.021 0.000 1.171 47 D CA 0.171 54.170 54.000 -0.002 0.000 0.856 47 D CB 0.422 41.200 40.800 -0.036 0.000 1.090 47 D HN 0.464 nan 8.370 nan 0.000 0.476 48 L N 3.183 124.401 121.223 -0.009 0.000 3.154 48 L HA 0.163 4.497 4.340 -0.010 0.000 0.266 48 L C 0.590 177.477 176.870 0.028 0.000 1.300 48 L CA -0.432 54.384 54.840 -0.040 0.000 1.028 48 L CB 0.020 41.923 42.059 -0.259 0.000 1.412 48 L HN 0.285 nan 8.230 nan 0.000 0.564 49 S N -2.409 113.320 115.700 0.047 0.000 2.652 49 S HA 0.227 4.691 4.470 -0.010 0.000 0.270 49 S C -0.044 174.640 174.600 0.140 0.000 1.243 49 S CA -0.593 57.651 58.200 0.074 0.000 0.999 49 S CB 1.170 64.394 63.200 0.040 0.000 0.973 49 S HN 0.302 nan 8.310 nan 0.000 0.544 50 H N 0.471 119.561 119.070 0.034 0.000 3.082 50 H HA 0.407 4.958 4.556 -0.008 0.000 0.275 50 H C 1.339 176.685 175.328 0.029 0.000 1.032 50 H CA 0.812 56.882 56.048 0.037 0.000 1.477 50 H CB -0.463 29.314 29.762 0.026 0.000 1.520 50 H HN 1.114 nan 8.280 nan 0.000 0.521 51 G N 3.001 111.939 108.800 0.230 0.000 2.253 51 G HA2 -0.268 3.686 3.960 -0.010 0.000 0.209 51 G HA3 -0.268 3.686 3.960 -0.010 0.000 0.209 51 G C 0.517 175.446 174.900 0.049 0.000 0.997 51 G CA 0.186 45.312 45.100 0.044 0.000 0.640 51 G HN 0.942 nan 8.290 nan 0.000 0.496 52 S N 0.647 116.383 115.700 0.061 0.000 2.711 52 S HA 0.272 4.736 4.470 -0.010 0.000 0.320 52 S C 1.769 176.385 174.600 0.027 0.000 1.240 52 S CA 1.054 59.272 58.200 0.029 0.000 1.034 52 S CB 0.671 63.895 63.200 0.041 0.000 0.741 52 S HN 1.835 nan 8.310 nan 0.000 0.496 53 A N 4.013 126.828 122.820 -0.009 0.000 2.132 53 A HA 0.092 4.406 4.320 -0.010 0.000 0.213 53 A C 2.054 179.620 177.584 -0.030 0.000 1.154 53 A CA 0.835 52.868 52.037 -0.007 0.000 0.753 53 A CB -0.333 18.657 19.000 -0.016 0.000 0.826 53 A HN 0.930 nan 8.150 nan 0.000 0.469 54 Q N -0.515 119.225 119.800 -0.099 0.000 2.187 54 Q HA -0.055 4.279 4.340 -0.010 0.000 0.199 54 Q C 1.799 177.730 176.000 -0.114 0.000 0.957 54 Q CA 1.360 57.002 55.803 -0.268 0.000 0.857 54 Q CB 0.019 28.412 28.738 -0.575 0.000 0.929 54 Q HN 0.481 nan 8.270 nan 0.000 0.453 55 V N 0.493 120.441 119.914 0.056 0.000 2.346 55 V HA -0.203 3.911 4.120 -0.010 0.000 0.244 55 V C 1.899 178.121 176.094 0.214 0.000 1.037 55 V CA 1.568 64.016 62.300 0.246 0.000 1.029 55 V CB -0.316 31.666 31.823 0.266 0.000 0.663 55 V HN 0.230 nan 8.190 nan 0.000 0.454 56 K N 0.746 121.227 120.400 0.135 0.000 2.020 56 K HA -0.174 4.141 4.320 -0.010 0.000 0.212 56 K C 2.221 178.892 176.600 0.117 0.000 1.050 56 K CA 1.894 58.248 56.287 0.110 0.000 0.929 56 K CB -0.969 31.575 32.500 0.073 0.000 0.714 56 K HN 0.521 nan 8.250 nan 0.000 0.443 57 G N 0.057 108.922 108.800 0.108 0.000 2.459 57 G HA2 -0.346 3.609 3.960 -0.010 0.000 0.217 57 G HA3 -0.346 3.609 3.960 -0.010 0.000 0.217 57 G C 1.390 176.400 174.900 0.184 0.000 1.183 57 G CA 1.577 46.745 45.100 0.113 0.000 0.776 57 G HN 0.428 nan 8.290 nan 0.000 0.552 58 H N 0.697 119.878 119.070 0.185 0.000 2.421 58 H HA 0.035 4.585 4.556 -0.010 0.000 0.298 58 H C 2.628 178.090 175.328 0.224 0.000 1.087 58 H CA 1.740 57.959 56.048 0.285 0.000 1.330 58 H CB -0.436 29.639 29.762 0.523 0.000 1.388 58 H HN 0.266 nan 8.280 nan 0.000 0.526 59 G N 0.158 109.080 108.800 0.202 0.000 2.422 59 G HA2 -0.303 3.651 3.960 -0.010 0.000 0.218 59 G HA3 -0.303 3.651 3.960 -0.010 0.000 0.218 59 G C 1.698 176.644 174.900 0.076 0.000 1.140 59 G CA 0.764 45.935 45.100 0.119 0.000 0.775 59 G HN 0.449 nan 8.290 nan 0.000 0.545 60 K N 0.641 121.086 120.400 0.074 0.000 2.026 60 K HA -0.061 4.253 4.320 -0.010 0.000 0.208 60 K C 2.463 179.096 176.600 0.055 0.000 1.048 60 K CA 1.388 57.711 56.287 0.060 0.000 0.929 60 K CB -0.178 32.354 32.500 0.053 0.000 0.713 60 K HN 0.197 nan 8.250 nan 0.000 0.439 61 K N 0.229 120.646 120.400 0.028 0.000 2.009 61 K HA -0.151 4.163 4.320 -0.010 0.000 0.210 61 K C 2.072 178.669 176.600 -0.006 0.000 1.049 61 K CA 1.814 58.104 56.287 0.006 0.000 0.929 61 K CB -0.336 32.151 32.500 -0.021 0.000 0.714 61 K HN 0.004 nan 8.250 nan 0.000 0.440 62 V N 1.557 121.428 119.914 -0.072 0.000 2.287 62 V HA -0.305 3.809 4.120 -0.010 0.000 0.248 62 V C 2.442 178.589 176.094 0.089 0.000 1.053 62 V CA 2.138 64.434 62.300 -0.007 0.000 1.027 62 V CB -0.809 31.003 31.823 -0.018 0.000 0.646 62 V HN 0.411 nan 8.190 nan 0.000 0.447 63 A N -0.002 122.905 122.820 0.145 0.000 1.902 63 A HA -0.260 4.054 4.320 -0.010 0.000 0.217 63 A C 1.938 179.681 177.584 0.266 0.000 1.181 63 A CA 2.123 54.331 52.037 0.285 0.000 0.623 63 A CB -0.699 18.455 19.000 0.257 0.000 0.818 63 A HN 0.551 nan 8.150 nan 0.000 0.443 64 D N -0.007 120.490 120.400 0.162 0.000 2.218 64 D HA 0.009 4.643 4.640 -0.010 0.000 0.204 64 D C 2.065 178.425 176.300 0.099 0.000 0.976 64 D CA 1.318 55.399 54.000 0.135 0.000 0.853 64 D CB -0.289 40.568 40.800 0.094 0.000 0.939 64 D HN 0.455 nan 8.370 nan 0.000 0.481 65 A N 0.144 123.009 122.820 0.075 0.000 1.929 65 A HA -0.024 4.290 4.320 -0.010 0.000 0.216 65 A C 2.244 179.829 177.584 0.001 0.000 1.176 65 A CA 0.608 52.672 52.037 0.044 0.000 0.628 65 A CB -0.543 18.486 19.000 0.049 0.000 0.816 65 A HN 0.183 nan 8.150 nan 0.000 0.444 66 L N -0.808 120.394 121.223 -0.036 0.000 2.072 66 L HA -0.124 4.210 4.340 -0.010 0.000 0.205 66 L C 2.758 179.409 176.870 -0.364 0.000 1.079 66 L CA 1.658 56.369 54.840 -0.214 0.000 0.752 66 L CB -0.851 40.998 42.059 -0.349 0.000 0.906 66 L HN 0.315 nan 8.230 nan 0.000 0.436 67 T N -0.496 113.941 114.554 -0.195 0.000 2.720 67 T HA -0.219 4.125 4.350 -0.010 0.000 0.268 67 T C 1.648 176.329 174.700 -0.031 0.000 1.037 67 T CA 1.945 64.004 62.100 -0.069 0.000 1.144 67 T CB -0.370 68.700 68.868 0.335 0.000 0.864 67 T HN 0.331 nan 8.240 nan 0.000 0.444 68 N N 1.209 119.929 118.700 0.034 0.000 2.270 68 N HA 0.023 4.757 4.740 -0.010 0.000 0.181 68 N C 1.835 177.418 175.510 0.121 0.000 1.016 68 N CA 1.187 54.300 53.050 0.105 0.000 0.870 68 N CB -0.317 38.230 38.487 0.101 0.000 0.979 68 N HN 0.336 nan 8.380 nan 0.000 0.431 69 A N -0.071 122.781 122.820 0.053 0.000 1.897 69 A HA -0.003 4.312 4.320 -0.010 0.000 0.215 69 A C 2.303 179.956 177.584 0.115 0.000 1.181 69 A CA 1.380 53.479 52.037 0.104 0.000 0.620 69 A CB -0.750 18.299 19.000 0.082 0.000 0.821 69 A HN 0.177 nan 8.150 nan 0.000 0.443 70 V N -0.033 119.857 119.914 -0.039 0.000 2.358 70 V HA -0.219 3.895 4.120 -0.010 0.000 0.246 70 V C 3.016 179.036 176.094 -0.123 0.000 1.047 70 V CA 1.787 63.963 62.300 -0.208 0.000 1.035 70 V CB -1.238 30.329 31.823 -0.427 0.000 0.658 70 V HN 0.588 nan 8.190 nan 0.000 0.452 71 A N -1.184 121.583 122.820 -0.088 0.000 1.972 71 A HA -0.191 4.123 4.320 -0.010 0.000 0.219 71 A C 1.707 179.049 177.584 -0.403 0.000 1.169 71 A CA 1.437 53.361 52.037 -0.187 0.000 0.635 71 A CB -0.493 18.432 19.000 -0.124 0.000 0.810 71 A HN 0.706 nan 8.150 nan 0.000 0.446 72 H N -1.287 117.781 119.070 -0.003 0.000 2.481 72 H HA 0.222 4.772 4.556 -0.010 0.000 0.273 72 H C 1.322 176.659 175.328 0.014 0.000 1.145 72 H CA 0.058 56.109 56.048 0.006 0.000 0.964 72 H CB 0.307 30.074 29.762 0.008 0.000 1.722 72 H HN 0.220 nan 8.280 nan 0.000 0.573 73 V N 0.821 120.762 119.914 0.045 0.000 2.439 73 V HA -0.247 3.867 4.120 -0.010 0.000 0.253 73 V C 1.336 177.465 176.094 0.058 0.000 1.074 73 V CA 2.126 64.460 62.300 0.057 0.000 1.076 73 V CB 0.036 31.849 31.823 -0.017 0.000 0.664 73 V HN 0.508 nan 8.190 nan 0.000 0.461 74 D N -0.896 119.532 120.400 0.046 0.000 2.340 74 D HA 0.044 4.678 4.640 -0.010 0.000 0.220 74 D C 0.302 176.633 176.300 0.053 0.000 1.039 74 D CA 0.597 54.621 54.000 0.040 0.000 0.866 74 D CB 0.375 41.190 40.800 0.025 0.000 0.913 74 D HN 0.557 nan 8.370 nan 0.000 0.523 75 D N -0.005 120.442 120.400 0.078 0.000 3.407 75 D HA 0.120 4.754 4.640 -0.010 0.000 0.291 75 D C 1.085 177.420 176.300 0.059 0.000 1.309 75 D CA -0.110 53.928 54.000 0.063 0.000 0.747 75 D CB 0.074 40.918 40.800 0.074 0.000 1.343 75 D HN -0.213 nan 8.370 nan 0.000 0.631 76 M N 0.128 119.757 119.600 0.049 0.000 2.200 76 M HA 0.066 4.540 4.480 -0.010 0.000 0.265 76 M C -0.859 175.437 176.300 -0.007 0.000 1.066 76 M CA 1.192 56.512 55.300 0.032 0.000 1.127 76 M CB -0.822 31.796 32.600 0.030 0.000 1.379 76 M HN 0.159 nan 8.290 nan 0.000 0.420 77 P HA -0.156 nan 4.420 nan 0.000 0.216 77 P C 0.398 177.684 177.300 -0.023 0.000 1.157 77 P CA 1.653 64.738 63.100 -0.025 0.000 0.880 77 P CB -0.275 31.414 31.700 -0.018 0.000 0.791 78 N N -0.824 117.864 118.700 -0.020 0.000 2.207 78 N HA -0.015 4.719 4.740 -0.010 0.000 0.182 78 N C 1.862 177.339 175.510 -0.055 0.000 1.020 78 N CA 0.947 53.978 53.050 -0.031 0.000 0.858 78 N CB -0.657 37.813 38.487 -0.029 0.000 0.991 78 N HN -0.003 nan 8.380 nan 0.000 0.427 79 A N 0.801 123.581 122.820 -0.067 0.000 1.940 79 A HA -0.061 4.253 4.320 -0.010 0.000 0.219 79 A C 1.685 179.237 177.584 -0.054 0.000 1.176 79 A CA 1.156 53.129 52.037 -0.108 0.000 0.631 79 A CB -0.449 18.506 19.000 -0.075 0.000 0.814 79 A HN 0.235 nan 8.150 nan 0.000 0.446 80 L N 0.191 121.395 121.223 -0.031 0.000 2.728 80 L HA 0.044 4.378 4.340 -0.010 0.000 0.238 80 L C 2.261 179.125 176.870 -0.010 0.000 1.143 80 L CA 0.678 55.506 54.840 -0.020 0.000 0.937 80 L CB -0.154 41.881 42.059 -0.040 0.000 1.225 80 L HN 0.506 nan 8.230 nan 0.000 0.507 81 S N 1.045 116.738 115.700 -0.011 0.000 2.374 81 S HA -0.276 4.188 4.470 -0.010 0.000 0.227 81 S C 2.210 176.826 174.600 0.027 0.000 1.037 81 S CA 1.207 59.409 58.200 0.003 0.000 1.024 81 S CB -0.331 62.871 63.200 0.003 0.000 0.861 81 S HN 0.405 nan 8.310 nan 0.000 0.456 82 A N 2.037 124.875 122.820 0.029 0.000 1.883 82 A HA 0.062 4.377 4.320 -0.010 0.000 0.217 82 A C 2.378 180.008 177.584 0.078 0.000 1.186 82 A CA 1.608 53.674 52.037 0.048 0.000 0.624 82 A CB -0.914 18.109 19.000 0.038 0.000 0.822 82 A HN 0.543 nan 8.150 nan 0.000 0.444 83 L N -0.398 120.880 121.223 0.090 0.000 2.156 83 L HA -0.125 4.209 4.340 -0.010 0.000 0.208 83 L C 2.784 179.779 176.870 0.209 0.000 1.095 83 L CA 1.282 56.227 54.840 0.176 0.000 0.770 83 L CB -0.289 41.862 42.059 0.153 0.000 0.914 83 L HN 0.381 nan 8.230 nan 0.000 0.439 84 S N -0.426 115.326 115.700 0.087 0.000 2.355 84 S HA -0.175 4.289 4.470 -0.010 0.000 0.222 84 S C 1.479 176.088 174.600 0.016 0.000 1.031 84 S CA 1.160 59.384 58.200 0.041 0.000 0.993 84 S CB -0.238 62.952 63.200 -0.016 0.000 0.859 84 S HN 0.434 nan 8.310 nan 0.000 0.453 85 D N 1.710 122.126 120.400 0.027 0.000 2.092 85 D HA -0.096 4.538 4.640 -0.010 0.000 0.193 85 D C 2.026 178.339 176.300 0.023 0.000 0.994 85 D CA 0.696 54.732 54.000 0.060 0.000 0.828 85 D CB -0.501 40.413 40.800 0.190 0.000 0.963 85 D HN 0.197 nan 8.370 nan 0.000 0.450 86 L N 1.020 122.286 121.223 0.071 0.000 1.970 86 L HA -0.230 4.105 4.340 -0.010 0.000 0.212 86 L C 2.049 178.904 176.870 -0.026 0.000 1.071 86 L CA 2.091 56.952 54.840 0.035 0.000 0.751 86 L CB -1.111 40.975 42.059 0.045 0.000 0.889 86 L HN 0.080 nan 8.230 nan 0.000 0.432 87 H N 0.048 119.130 119.070 0.019 0.000 2.357 87 H HA -0.009 4.542 4.556 -0.008 0.000 0.301 87 H C 2.267 177.532 175.328 -0.105 0.000 1.082 87 H CA 1.838 57.933 56.048 0.079 0.000 1.342 87 H CB -0.175 29.759 29.762 0.286 0.000 1.389 87 H HN 0.553 nan 8.280 nan 0.000 0.511 88 A N 0.215 122.929 122.820 -0.176 0.000 1.898 88 A HA -0.156 4.159 4.320 -0.010 0.000 0.216 88 A C 1.579 178.746 177.584 -0.694 0.000 1.181 88 A CA 1.655 53.236 52.037 -0.761 0.000 0.620 88 A CB -0.197 18.366 19.000 -0.727 0.000 0.819 88 A HN 0.449 nan 8.150 nan 0.000 0.442 89 H N -1.134 117.838 119.070 -0.164 0.000 2.516 89 H HA 0.175 4.726 4.556 -0.008 0.000 0.284 89 H C 1.539 176.806 175.328 -0.101 0.000 0.999 89 H CA 1.068 57.042 56.048 -0.124 0.000 1.303 89 H CB 0.157 29.877 29.762 -0.070 0.000 1.452 89 H HN 0.342 nan 8.280 nan 0.000 0.530 90 K N 0.657 121.065 120.400 0.014 0.000 2.161 90 K HA 0.170 4.484 4.320 -0.010 0.000 0.205 90 K C 2.381 178.947 176.600 -0.056 0.000 1.035 90 K CA 0.119 56.393 56.287 -0.021 0.000 0.970 90 K CB -0.307 32.177 32.500 -0.025 0.000 0.866 90 K HN 0.117 nan 8.250 nan 0.000 0.461 91 L N 0.704 121.876 121.223 -0.084 0.000 2.072 91 L HA 0.023 4.358 4.340 -0.010 0.000 0.205 91 L C 0.401 177.271 176.870 0.000 0.000 1.079 91 L CA 0.538 55.334 54.840 -0.073 0.000 0.752 91 L CB -0.376 41.589 42.059 -0.156 0.000 0.906 91 L HN 0.250 nan 8.230 nan 0.000 0.436 92 R N -0.277 120.196 120.500 -0.046 0.000 3.267 92 R HA -0.128 4.206 4.340 -0.010 0.000 0.254 92 R C -0.816 175.595 176.300 0.186 0.000 0.993 92 R CA -0.208 55.868 56.100 -0.040 0.000 0.670 92 R CB -2.046 28.235 30.300 -0.031 0.000 1.125 92 R HN 0.085 nan 8.270 nan 0.000 0.434 93 V N 1.250 121.297 119.914 0.223 0.000 2.455 93 V HA 0.024 4.138 4.120 -0.010 0.000 0.273 93 V C 1.105 177.386 176.094 0.311 0.000 1.045 93 V CA -0.256 62.053 62.300 0.015 0.000 0.976 93 V CB 1.318 32.989 31.823 -0.255 0.000 0.993 93 V HN 0.220 nan 8.190 nan 0.000 0.475 94 D N 6.961 127.486 120.400 0.209 0.000 2.450 94 D HA 0.040 4.674 4.640 -0.010 0.000 0.247 94 D C -1.508 174.886 176.300 0.156 0.000 1.162 94 D CA -1.204 52.941 54.000 0.241 0.000 0.879 94 D CB 1.888 42.828 40.800 0.234 0.000 1.163 94 D HN 0.261 nan 8.370 nan 0.000 0.472 95 P HA -0.196 nan 4.420 nan 0.000 0.218 95 P C 1.437 178.817 177.300 0.134 0.000 1.150 95 P CA 0.491 63.630 63.100 0.065 0.000 0.841 95 P CB 0.251 31.853 31.700 -0.163 0.000 0.784 96 V N -0.611 119.336 119.914 0.056 0.000 2.759 96 V HA -0.203 3.912 4.120 -0.010 0.000 0.256 96 V C 1.358 177.429 176.094 -0.039 0.000 1.080 96 V CA 1.979 64.283 62.300 0.007 0.000 1.101 96 V CB -1.170 30.654 31.823 0.000 0.000 0.698 96 V HN 0.125 nan 8.190 nan 0.000 0.477 97 N N -0.628 118.029 118.700 -0.073 0.000 2.457 97 N HA 0.014 4.748 4.740 -0.010 0.000 0.180 97 N C 1.377 176.722 175.510 -0.274 0.000 1.050 97 N CA 0.973 53.905 53.050 -0.197 0.000 0.906 97 N CB -0.200 38.134 38.487 -0.255 0.000 0.968 97 N HN 0.512 nan 8.380 nan 0.000 0.445 98 F N 1.231 121.107 119.950 -0.123 0.000 2.186 98 F HA -0.046 4.473 4.527 -0.013 0.000 0.299 98 F C 1.946 177.680 175.800 -0.109 0.000 1.090 98 F CA 0.932 58.856 58.000 -0.126 0.000 1.307 98 F CB 0.029 38.928 39.000 -0.169 0.000 1.019 98 F HN -0.140 nan 8.300 nan 0.000 0.489 99 K N 0.417 120.844 120.400 0.045 0.000 2.148 99 K HA -0.060 4.255 4.320 -0.010 0.000 0.204 99 K C 1.978 178.542 176.600 -0.060 0.000 1.050 99 K CA 1.019 57.299 56.287 -0.012 0.000 0.942 99 K CB -0.756 31.717 32.500 -0.045 0.000 0.724 99 K HN 0.254 nan 8.250 nan 0.000 0.446 100 L N -0.187 120.934 121.223 -0.170 0.000 2.072 100 L HA -0.066 4.268 4.340 -0.010 0.000 0.205 100 L C 2.098 178.944 176.870 -0.041 0.000 1.079 100 L CA 0.434 55.091 54.840 -0.304 0.000 0.752 100 L CB -0.440 41.242 42.059 -0.627 0.000 0.906 100 L HN 0.107 nan 8.230 nan 0.000 0.436 101 L N -0.547 120.647 121.223 -0.049 0.000 2.056 101 L HA -0.123 4.211 4.340 -0.010 0.000 0.207 101 L C 2.564 179.456 176.870 0.037 0.000 1.078 101 L CA 1.674 56.508 54.840 -0.010 0.000 0.749 101 L CB -0.545 41.479 42.059 -0.057 0.000 0.901 101 L HN 0.068 nan 8.230 nan 0.000 0.433 102 S N -0.972 114.758 115.700 0.050 0.000 2.359 102 S HA -0.288 4.177 4.470 -0.010 0.000 0.224 102 S C 1.966 176.634 174.600 0.113 0.000 1.035 102 S CA 1.470 59.717 58.200 0.078 0.000 1.018 102 S CB -0.778 62.464 63.200 0.070 0.000 0.876 102 S HN 0.708 nan 8.310 nan 0.000 0.448 103 H N 0.384 119.487 119.070 0.056 0.000 2.319 103 H HA -0.145 4.403 4.556 -0.013 0.000 0.299 103 H C 2.110 177.491 175.328 0.089 0.000 1.092 103 H CA 1.910 58.011 56.048 0.090 0.000 1.302 103 H CB -0.424 29.402 29.762 0.107 0.000 1.373 103 H HN 0.414 nan 8.280 nan 0.000 0.497 104 C N 0.691 119.965 119.300 -0.043 0.000 2.422 104 C HA -0.117 4.338 4.460 -0.010 0.000 0.279 104 C C 2.927 177.850 174.990 -0.112 0.000 1.305 104 C CA 0.318 59.272 59.018 -0.106 0.000 1.757 104 C CB -1.129 26.615 27.740 0.008 0.000 1.962 104 C HN 0.487 nan 8.230 nan 0.000 0.499 105 L N 0.031 121.236 121.223 -0.030 0.000 2.027 105 L HA -0.043 4.291 4.340 -0.010 0.000 0.206 105 L C 2.328 179.191 176.870 -0.012 0.000 1.074 105 L CA 1.594 56.453 54.840 0.033 0.000 0.745 105 L CB -1.296 40.835 42.059 0.121 0.000 0.898 105 L HN 0.166 nan 8.230 nan 0.000 0.433 106 L N -1.239 119.973 121.223 -0.018 0.000 2.013 106 L HA -0.228 4.106 4.340 -0.010 0.000 0.212 106 L C 2.525 179.193 176.870 -0.337 0.000 1.073 106 L CA 1.539 56.346 54.840 -0.055 0.000 0.753 106 L CB -0.749 41.342 42.059 0.052 0.000 0.890 106 L HN 0.056 nan 8.230 nan 0.000 0.432 107 V N -1.252 118.446 119.914 -0.361 0.000 2.343 107 V HA -0.300 3.814 4.120 -0.010 0.000 0.247 107 V C 2.375 178.249 176.094 -0.366 0.000 1.051 107 V CA 2.164 64.220 62.300 -0.407 0.000 1.036 107 V CB -0.798 30.781 31.823 -0.406 0.000 0.654 107 V HN 0.528 nan 8.190 nan 0.000 0.451 108 T N 0.199 114.591 114.554 -0.269 0.000 2.821 108 T HA -0.050 4.294 4.350 -0.010 0.000 0.267 108 T C 1.865 176.406 174.700 -0.265 0.000 1.046 108 T CA 1.226 63.198 62.100 -0.213 0.000 1.139 108 T CB -0.203 68.586 68.868 -0.131 0.000 0.871 108 T HN 0.294 nan 8.240 nan 0.000 0.454 109 L N 0.695 121.740 121.223 -0.297 0.000 2.093 109 L HA -0.016 4.318 4.340 -0.010 0.000 0.208 109 L C 3.032 179.615 176.870 -0.478 0.000 1.085 109 L CA 1.063 55.736 54.840 -0.278 0.000 0.755 109 L CB -0.629 41.400 42.059 -0.050 0.000 0.904 109 L HN 0.244 nan 8.230 nan 0.000 0.435 110 A N 0.050 122.310 122.820 -0.934 0.000 1.930 110 A HA -0.104 4.210 4.320 -0.010 0.000 0.217 110 A C 2.508 179.767 177.584 -0.541 0.000 1.175 110 A CA 1.532 52.855 52.037 -1.191 0.000 0.627 110 A CB -0.561 17.618 19.000 -1.367 0.000 0.815 110 A HN 0.381 nan 8.150 nan 0.000 0.443 111 A N -1.534 120.994 122.820 -0.488 0.000 1.969 111 A HA -0.132 4.183 4.320 -0.010 0.000 0.218 111 A C 2.039 179.302 177.584 -0.535 0.000 1.169 111 A CA 1.523 53.280 52.037 -0.467 0.000 0.635 111 A CB -0.648 18.044 19.000 -0.514 0.000 0.810 111 A HN 0.670 nan 8.150 nan 0.000 0.445 112 H N -1.348 117.510 119.070 -0.354 0.000 2.476 112 H HA 0.269 4.819 4.556 -0.010 0.000 0.292 112 H C 0.280 175.498 175.328 -0.184 0.000 1.019 112 H CA 0.582 56.434 56.048 -0.326 0.000 1.330 112 H CB 0.208 29.583 29.762 -0.644 0.000 1.451 112 H HN 0.319 nan 8.280 nan 0.000 0.535 113 L N 3.042 124.238 121.223 -0.044 0.000 2.959 113 L HA 0.178 4.512 4.340 -0.010 0.000 0.236 113 L C -1.595 175.314 176.870 0.065 0.000 1.296 113 L CA -1.416 53.447 54.840 0.037 0.000 1.047 113 L CB 0.758 42.874 42.059 0.095 0.000 1.395 113 L HN -0.047 nan 8.230 nan 0.000 0.492 114 P HA -0.327 nan 4.420 nan 0.000 0.219 114 P C 1.614 178.960 177.300 0.077 0.000 1.161 114 P CA 2.078 65.202 63.100 0.040 0.000 0.909 114 P CB 0.355 32.056 31.700 0.002 0.000 0.793 115 A N 0.808 123.662 122.820 0.058 0.000 1.865 115 A HA -0.218 4.097 4.320 -0.010 0.000 0.217 115 A C 2.145 179.769 177.584 0.067 0.000 1.191 115 A CA 2.242 54.310 52.037 0.052 0.000 0.623 115 A CB -1.064 17.959 19.000 0.039 0.000 0.826 115 A HN 0.309 nan 8.150 nan 0.000 0.444 116 E N -1.153 119.100 120.200 0.088 0.000 2.299 116 E HA -0.049 4.296 4.350 -0.010 0.000 0.193 116 E C 0.541 177.210 176.600 0.115 0.000 0.998 116 E CA 0.074 56.528 56.400 0.091 0.000 0.851 116 E CB -0.550 29.209 29.700 0.099 0.000 0.795 116 E HN 0.501 nan 8.360 nan 0.000 0.492 117 F N 3.643 123.604 119.950 0.018 0.000 2.591 117 F HA 0.053 4.569 4.527 -0.018 0.000 0.378 117 F C 0.025 175.853 175.800 0.046 0.000 1.181 117 F CA 0.322 58.335 58.000 0.021 0.000 1.340 117 F CB -0.489 38.498 39.000 -0.021 0.000 1.749 117 F HN -0.295 nan 8.300 nan 0.000 0.662 118 T N 3.615 118.076 114.554 -0.154 0.000 2.904 118 T HA 0.099 4.443 4.350 -0.010 0.000 0.290 118 T C -1.204 173.381 174.700 -0.191 0.000 1.018 118 T CA -1.049 60.981 62.100 -0.117 0.000 1.075 118 T CB 1.417 70.250 68.868 -0.059 0.000 0.986 118 T HN 0.119 nan 8.240 nan 0.000 0.523 119 P HA -0.162 nan 4.420 nan 0.000 0.215 119 P C 1.341 178.568 177.300 -0.121 0.000 1.163 119 P CA 1.307 64.348 63.100 -0.099 0.000 0.894 119 P CB -0.015 31.649 31.700 -0.060 0.000 0.791 120 A N -0.897 121.869 122.820 -0.089 0.000 1.933 120 A HA -0.159 4.155 4.320 -0.010 0.000 0.218 120 A C 2.350 179.890 177.584 -0.072 0.000 1.175 120 A CA 1.953 53.947 52.037 -0.071 0.000 0.628 120 A CB -1.660 17.312 19.000 -0.047 0.000 0.814 120 A HN 0.064 nan 8.150 nan 0.000 0.444 121 V N -0.661 119.192 119.914 -0.101 0.000 2.379 121 V HA -0.251 3.864 4.120 -0.010 0.000 0.245 121 V C 2.391 178.411 176.094 -0.123 0.000 1.044 121 V CA 2.084 64.328 62.300 -0.094 0.000 1.036 121 V CB -1.077 30.692 31.823 -0.091 0.000 0.664 121 V HN 0.862 nan 8.190 nan 0.000 0.453 122 H N 0.498 119.291 119.070 -0.461 0.000 2.319 122 H HA -0.217 4.352 4.556 0.022 0.000 0.299 122 H C 2.250 177.498 175.328 -0.132 0.000 1.092 122 H CA 1.586 57.333 56.048 -0.501 0.000 1.302 122 H CB 0.084 29.442 29.762 -0.674 0.000 1.373 122 H HN 0.409 nan 8.280 nan 0.000 0.497 123 A N 0.169 122.957 122.820 -0.055 0.000 1.902 123 A HA -0.175 4.139 4.320 -0.010 0.000 0.217 123 A C 2.615 180.218 177.584 0.031 0.000 1.181 123 A CA 1.795 53.798 52.037 -0.057 0.000 0.623 123 A CB -0.801 18.145 19.000 -0.091 0.000 0.818 123 A HN 0.509 nan 8.150 nan 0.000 0.443 124 S N -0.221 115.499 115.700 0.034 0.000 2.356 124 S HA -0.087 4.378 4.470 -0.010 0.000 0.223 124 S C 1.843 176.528 174.600 0.141 0.000 1.032 124 S CA 1.486 59.723 58.200 0.063 0.000 1.005 124 S CB -0.450 62.768 63.200 0.030 0.000 0.867 124 S HN 0.495 nan 8.310 nan 0.000 0.449 125 L N 1.053 122.380 121.223 0.173 0.000 2.093 125 L HA -0.141 4.194 4.340 -0.010 0.000 0.208 125 L C 2.334 179.384 176.870 0.300 0.000 1.085 125 L CA 1.287 56.299 54.840 0.285 0.000 0.755 125 L CB -0.486 41.758 42.059 0.309 0.000 0.904 125 L HN 0.279 nan 8.230 nan 0.000 0.435 126 D N 0.171 120.722 120.400 0.251 0.000 2.097 126 D HA -0.199 4.435 4.640 -0.010 0.000 0.195 126 D C 2.171 178.555 176.300 0.140 0.000 0.989 126 D CA 1.393 55.521 54.000 0.214 0.000 0.827 126 D CB 0.180 41.110 40.800 0.217 0.000 0.966 126 D HN 0.078 nan 8.370 nan 0.000 0.456 127 K N -0.974 119.503 120.400 0.129 0.000 2.097 127 K HA -0.099 4.215 4.320 -0.010 0.000 0.205 127 K C 1.999 178.668 176.600 0.115 0.000 1.050 127 K CA 0.853 57.196 56.287 0.093 0.000 0.938 127 K CB -0.294 32.252 32.500 0.077 0.000 0.718 127 K HN 0.192 nan 8.250 nan 0.000 0.442 128 F N 1.809 121.770 119.950 0.017 0.000 2.075 128 F HA -0.162 4.356 4.527 -0.014 0.000 0.297 128 F C 1.684 177.476 175.800 -0.014 0.000 1.113 128 F CA 1.363 59.360 58.000 -0.005 0.000 1.218 128 F CB -0.376 38.623 39.000 -0.003 0.000 0.984 128 F HN -0.121 nan 8.300 nan 0.000 0.472 129 L N 0.091 121.190 121.223 -0.207 0.000 2.131 129 L HA -0.201 4.133 4.340 -0.010 0.000 0.210 129 L C 2.754 179.497 176.870 -0.211 0.000 1.092 129 L CA 1.128 55.792 54.840 -0.292 0.000 0.759 129 L CB -1.144 40.897 42.059 -0.029 0.000 0.903 129 L HN 0.325 nan 8.230 nan 0.000 0.435 130 A N -0.105 122.648 122.820 -0.111 0.000 1.930 130 A HA -0.183 4.131 4.320 -0.010 0.000 0.217 130 A C 2.528 180.025 177.584 -0.146 0.000 1.175 130 A CA 1.748 53.730 52.037 -0.093 0.000 0.627 130 A CB -0.502 18.474 19.000 -0.039 0.000 0.815 130 A HN 0.517 nan 8.150 nan 0.000 0.443 131 S N -0.420 115.181 115.700 -0.165 0.000 2.371 131 S HA -0.097 4.368 4.470 -0.010 0.000 0.224 131 S C 1.763 176.219 174.600 -0.240 0.000 1.029 131 S CA 1.269 59.372 58.200 -0.161 0.000 0.978 131 S CB -0.910 62.239 63.200 -0.086 0.000 0.833 131 S HN 0.223 nan 8.310 nan 0.000 0.466 132 V N 2.378 122.067 119.914 -0.375 0.000 2.287 132 V HA -0.173 3.941 4.120 -0.010 0.000 0.248 132 V C 2.936 178.836 176.094 -0.325 0.000 1.053 132 V CA 2.243 64.311 62.300 -0.386 0.000 1.027 132 V CB -1.269 30.220 31.823 -0.556 0.000 0.646 132 V HN 0.573 nan 8.190 nan 0.000 0.447 133 S N -0.412 115.104 115.700 -0.306 0.000 2.382 133 S HA -0.209 4.255 4.470 -0.010 0.000 0.228 133 S C 2.062 176.376 174.600 -0.478 0.000 1.027 133 S CA 1.952 59.923 58.200 -0.381 0.000 0.991 133 S CB -0.439 62.647 63.200 -0.190 0.000 0.823 133 S HN 0.697 nan 8.310 nan 0.000 0.469 134 T N 1.848 116.213 114.554 -0.315 0.000 2.821 134 T HA -0.026 4.318 4.350 -0.010 0.000 0.267 134 T C 1.907 176.448 174.700 -0.265 0.000 1.046 134 T CA 0.965 62.904 62.100 -0.269 0.000 1.139 134 T CB -0.312 68.451 68.868 -0.175 0.000 0.871 134 T HN 0.167 nan 8.240 nan 0.000 0.454 135 V N 1.559 121.324 119.914 -0.248 0.000 2.244 135 V HA -0.082 4.032 4.120 -0.010 0.000 0.244 135 V C 2.493 178.450 176.094 -0.228 0.000 1.042 135 V CA 1.432 63.615 62.300 -0.194 0.000 1.006 135 V CB -0.625 31.100 31.823 -0.162 0.000 0.641 135 V HN 0.442 nan 8.190 nan 0.000 0.446 136 L N 0.669 121.691 121.223 -0.335 0.000 2.189 136 L HA -0.154 4.181 4.340 -0.010 0.000 0.214 136 L C 2.121 178.744 176.870 -0.412 0.000 1.097 136 L CA 2.064 56.665 54.840 -0.399 0.000 0.764 136 L CB -0.753 40.944 42.059 -0.603 0.000 0.900 136 L HN 0.633 nan 8.230 nan 0.000 0.436 137 T N -5.508 108.712 114.554 -0.557 0.000 3.182 137 T HA 0.090 4.435 4.350 -0.010 0.000 0.277 137 T C 1.476 176.006 174.700 -0.283 0.000 1.013 137 T CA 0.269 61.992 62.100 -0.628 0.000 0.900 137 T CB 0.242 68.425 68.868 -1.141 0.000 1.098 137 T HN 0.271 nan 8.240 nan 0.000 0.543 138 S N 1.785 117.391 115.700 -0.156 0.000 2.453 138 S HA 0.074 4.539 4.470 -0.010 0.000 0.231 138 S C 1.490 176.094 174.600 0.007 0.000 1.005 138 S CA 0.085 58.237 58.200 -0.081 0.000 0.949 138 S CB -0.400 62.752 63.200 -0.080 0.000 0.774 138 S HN 0.579 nan 8.310 nan 0.000 0.510 139 K N -0.265 120.168 120.400 0.054 0.000 2.437 139 K HA 0.250 4.564 4.320 -0.010 0.000 0.205 139 K C 0.242 176.885 176.600 0.072 0.000 1.026 139 K CA -0.242 56.076 56.287 0.052 0.000 1.153 139 K CB -0.031 32.455 32.500 -0.023 0.000 0.863 139 K HN 0.239 nan 8.250 nan 0.000 0.502 140 Y N 2.179 122.423 120.300 -0.094 0.000 2.333 140 Y HA -0.176 4.370 4.550 -0.006 0.000 0.290 140 Y C 0.999 176.900 175.900 0.001 0.000 1.144 140 Y CA 0.862 58.927 58.100 -0.058 0.000 1.228 140 Y CB 0.057 38.489 38.460 -0.046 0.000 0.985 140 Y HN 0.153 nan 8.280 nan 0.000 0.542 141 R N 0.000 120.587 120.500 0.145 0.000 2.786 141 R HA 0.000 4.334 4.340 -0.010 0.000 0.208 141 R CA 0.000 56.158 56.100 0.096 0.000 0.921 141 R CB 0.000 30.354 30.300 0.090 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535