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 3g71_1_N DATA FIRST_RESID 1 DATA SEQUENCE ATGPRYKVPM RRRREARTDY HQRLRLLKSG KPRLVARKSN KHVRAQLVTL DATA SEQUENCE GPNGDDTLAS AHSSDLAEYG WEAPTGNMPS AYLTGLLAGL RAQEAGVEEA DATA SEQUENCE VLDIGLNSPT PGSKVFAIQE GAIDAGLDIP HNDDVLADWQ RTRGAHIAEY DATA SEQUENCE DEQLEEPLYS GDFDAADLPE HFDELRETLL DGDIEL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.357 177.584 -0.378 0.000 1.274 1 A CA 0.000 51.771 52.037 -0.444 0.000 0.836 1 A CB 0.000 18.556 19.000 -0.740 0.000 0.831 2 T N 0.159 114.404 114.554 -0.516 0.000 2.851 2 T HA 0.436 4.787 4.350 0.000 0.000 0.262 2 T C 1.064 175.719 174.700 -0.076 0.000 1.043 2 T CA 1.642 63.609 62.100 -0.222 0.000 1.140 2 T CB -0.106 68.678 68.868 -0.140 0.000 0.872 2 T HN 1.430 nan 8.240 nan 0.000 0.446 3 G N 0.315 109.111 108.800 -0.006 0.000 2.650 3 G HA2 0.466 4.427 3.960 0.000 0.000 0.310 3 G HA3 0.466 4.427 3.960 0.000 0.000 0.310 3 G C -2.337 172.608 174.900 0.074 0.000 1.270 3 G CA -0.762 44.358 45.100 0.034 0.000 0.810 3 G HN -0.118 nan 8.290 nan 0.000 0.493 4 P HA 0.091 nan 4.420 nan 0.000 0.220 4 P C 1.643 178.982 177.300 0.066 0.000 1.152 4 P CA 0.497 63.629 63.100 0.054 0.000 0.812 4 P CB 0.299 32.018 31.700 0.032 0.000 0.792 5 R N -1.551 118.992 120.500 0.072 0.000 2.193 5 R HA -0.032 4.308 4.340 0.000 0.000 0.213 5 R C 0.490 176.831 176.300 0.067 0.000 1.055 5 R CA -0.029 56.104 56.100 0.056 0.000 0.995 5 R CB -0.479 29.849 30.300 0.046 0.000 0.893 5 R HN 0.150 nan 8.270 nan 0.000 0.459 6 Y N 1.740 122.038 120.300 -0.003 0.000 2.702 6 Y HA -0.097 4.453 4.550 0.000 0.000 0.336 6 Y C -0.219 175.678 175.900 -0.005 0.000 1.235 6 Y CA 0.442 58.540 58.100 -0.003 0.000 1.492 6 Y CB 0.496 38.955 38.460 -0.002 0.000 1.308 6 Y HN -0.202 nan 8.280 nan 0.000 0.589 7 K N 5.014 125.065 120.400 -0.581 0.000 2.449 7 K HA 0.464 4.784 4.320 0.000 0.000 0.257 7 K C -2.016 174.339 176.600 -0.409 0.000 0.989 7 K CA -0.516 55.558 56.287 -0.356 0.000 0.916 7 K CB 0.636 32.977 32.500 -0.264 0.000 1.136 7 K HN 0.438 nan 8.250 nan 0.000 0.439 8 V N 7.002 126.869 119.914 -0.078 0.000 2.498 8 V HA 0.320 4.440 4.120 0.000 0.000 0.279 8 V C -1.770 174.317 176.094 -0.012 0.000 1.048 8 V CA -1.582 60.752 62.300 0.057 0.000 0.967 8 V CB 0.859 32.770 31.823 0.147 0.000 0.988 8 V HN 0.829 nan 8.190 nan 0.000 0.473 9 P HA 0.146 nan 4.420 nan 0.000 0.272 9 P C 0.066 177.356 177.300 -0.017 0.000 1.254 9 P CA -0.288 62.800 63.100 -0.020 0.000 0.795 9 P CB 0.369 32.077 31.700 0.012 0.000 1.022 10 M N 0.755 120.322 119.600 -0.054 0.000 2.252 10 M HA 0.040 4.520 4.480 0.000 0.000 0.333 10 M C 1.978 178.300 176.300 0.036 0.000 1.111 10 M CA 0.381 55.642 55.300 -0.065 0.000 1.140 10 M CB 0.258 32.710 32.600 -0.247 0.000 1.538 10 M HN 0.354 nan 8.290 nan 0.000 0.448 11 R N 1.559 122.090 120.500 0.052 0.000 2.113 11 R HA -0.167 4.173 4.340 0.000 0.000 0.244 11 R C 1.657 178.022 176.300 0.108 0.000 1.142 11 R CA 1.967 58.110 56.100 0.073 0.000 0.953 11 R CB -0.015 30.320 30.300 0.058 0.000 0.860 11 R HN 0.604 nan 8.270 nan 0.000 0.438 12 R N -0.440 120.167 120.500 0.178 0.000 2.316 12 R HA -0.081 4.259 4.340 0.000 0.000 0.202 12 R C 2.002 178.412 176.300 0.185 0.000 1.029 12 R CA 0.651 56.850 56.100 0.164 0.000 1.018 12 R CB -0.003 30.373 30.300 0.126 0.000 0.888 12 R HN 0.065 nan 8.270 nan 0.000 0.471 13 R N 0.785 121.430 120.500 0.242 0.000 2.175 13 R HA 0.085 4.425 4.340 0.000 0.000 0.202 13 R C 1.964 178.328 176.300 0.107 0.000 1.018 13 R CA 0.818 57.034 56.100 0.194 0.000 1.029 13 R CB -0.147 30.280 30.300 0.211 0.000 0.959 13 R HN -0.074 nan 8.270 nan 0.000 0.480 14 R N 0.543 121.097 120.500 0.090 0.000 2.096 14 R HA -0.057 4.283 4.340 0.000 0.000 0.235 14 R C 1.132 177.466 176.300 0.057 0.000 1.127 14 R CA 1.833 57.973 56.100 0.066 0.000 0.968 14 R CB 0.009 30.346 30.300 0.061 0.000 0.861 14 R HN 0.324 nan 8.270 nan 0.000 0.440 15 E N -0.561 119.673 120.200 0.058 0.000 2.435 15 E HA 0.044 4.394 4.350 0.000 0.000 0.195 15 E C 0.240 176.861 176.600 0.035 0.000 1.029 15 E CA 0.433 56.858 56.400 0.041 0.000 0.865 15 E CB 0.362 30.084 29.700 0.037 0.000 0.833 15 E HN 0.428 nan 8.360 nan 0.000 0.510 16 A N 1.289 124.136 122.820 0.044 0.000 2.739 16 A HA -0.292 4.028 4.320 0.000 0.000 0.296 16 A C 1.079 178.671 177.584 0.014 0.000 1.488 16 A CA 1.103 53.161 52.037 0.034 0.000 0.746 16 A CB -1.736 17.281 19.000 0.028 0.000 1.047 16 A HN 0.329 nan 8.150 nan 0.000 0.477 17 R N -1.218 119.285 120.500 0.005 0.000 2.257 17 R HA 0.117 4.457 4.340 0.000 0.000 0.195 17 R C -0.038 176.221 176.300 -0.069 0.000 0.921 17 R CA 1.117 57.202 56.100 -0.025 0.000 1.069 17 R CB 0.473 30.760 30.300 -0.022 0.000 1.115 17 R HN 0.528 nan 8.270 nan 0.000 0.571 18 T N 0.840 115.331 114.554 -0.106 0.000 2.824 18 T HA 0.137 4.487 4.350 0.000 0.000 0.282 18 T C -1.191 173.389 174.700 -0.200 0.000 0.993 18 T CA -0.652 61.300 62.100 -0.248 0.000 0.967 18 T CB 2.347 70.879 68.868 -0.559 0.000 0.960 18 T HN -0.117 nan 8.240 nan 0.000 0.441 19 D N 1.486 121.796 120.400 -0.149 0.000 2.456 19 D HA 0.205 4.845 4.640 0.000 0.000 0.219 19 D C 0.286 176.565 176.300 -0.035 0.000 1.126 19 D CA -0.547 53.443 54.000 -0.017 0.000 0.890 19 D CB 0.236 41.042 40.800 0.010 0.000 1.025 19 D HN 0.517 nan 8.370 nan 0.000 0.511 20 Y N 1.629 121.952 120.300 0.039 0.000 2.403 20 Y HA -0.144 4.406 4.550 0.000 0.000 0.291 20 Y C 2.205 178.062 175.900 -0.072 0.000 1.143 20 Y CA 0.964 59.049 58.100 -0.024 0.000 1.257 20 Y CB 0.136 38.558 38.460 -0.063 0.000 0.984 20 Y HN 0.617 nan 8.280 nan 0.000 0.550 21 H N -0.989 118.163 119.070 0.137 0.000 2.403 21 H HA -0.115 4.441 4.556 0.000 0.000 0.298 21 H C 1.929 177.286 175.328 0.048 0.000 1.059 21 H CA 1.380 57.476 56.048 0.080 0.000 1.363 21 H CB 0.073 29.870 29.762 0.057 0.000 1.410 21 H HN 0.417 nan 8.280 nan 0.000 0.528 22 Q N 0.968 120.853 119.800 0.142 0.000 2.245 22 Q HA -0.075 4.265 4.340 0.000 0.000 0.201 22 Q C 2.343 178.361 176.000 0.030 0.000 0.955 22 Q CA 0.423 56.268 55.803 0.069 0.000 0.870 22 Q CB 0.314 29.077 28.738 0.042 0.000 0.945 22 Q HN 0.246 nan 8.270 nan 0.000 0.461 23 R N -0.037 120.468 120.500 0.008 0.000 2.090 23 R HA -0.130 4.210 4.340 0.000 0.000 0.228 23 R C 2.232 178.538 176.300 0.009 0.000 1.110 23 R CA 0.901 56.988 56.100 -0.022 0.000 0.973 23 R CB -0.114 30.133 30.300 -0.090 0.000 0.869 23 R HN 0.276 nan 8.270 nan 0.000 0.440 24 L N 1.057 122.297 121.223 0.028 0.000 2.027 24 L HA -0.093 4.247 4.340 0.000 0.000 0.206 24 L C 2.091 178.974 176.870 0.022 0.000 1.074 24 L CA 1.770 56.623 54.840 0.022 0.000 0.745 24 L CB -0.346 41.716 42.059 0.005 0.000 0.898 24 L HN 0.012 nan 8.230 nan 0.000 0.433 25 R N -1.280 119.239 120.500 0.032 0.000 2.152 25 R HA -0.118 4.222 4.340 0.000 0.000 0.232 25 R C 2.004 178.318 176.300 0.023 0.000 1.117 25 R CA 1.078 57.197 56.100 0.032 0.000 0.981 25 R CB -0.306 30.020 30.300 0.044 0.000 0.870 25 R HN 0.271 nan 8.270 nan 0.000 0.451 26 L N 0.086 121.320 121.223 0.019 0.000 2.095 26 L HA -0.019 4.321 4.340 0.000 0.000 0.204 26 L C 1.740 178.616 176.870 0.009 0.000 1.080 26 L CA 1.562 56.410 54.840 0.013 0.000 0.759 26 L CB -0.368 41.694 42.059 0.005 0.000 0.914 26 L HN 0.179 nan 8.230 nan 0.000 0.439 27 L N -1.211 120.017 121.223 0.008 0.000 2.478 27 L HA -0.128 4.212 4.340 0.000 0.000 0.223 27 L C 2.147 179.022 176.870 0.008 0.000 1.140 27 L CA 0.448 55.292 54.840 0.006 0.000 0.842 27 L CB -0.413 41.650 42.059 0.007 0.000 0.953 27 L HN 0.214 nan 8.230 nan 0.000 0.452 28 K N 0.106 120.512 120.400 0.010 0.000 2.362 28 K HA -0.112 4.208 4.320 0.000 0.000 0.200 28 K C 2.306 178.911 176.600 0.008 0.000 1.046 28 K CA 1.393 57.686 56.287 0.010 0.000 0.952 28 K CB 0.032 32.539 32.500 0.012 0.000 0.753 28 K HN 0.396 nan 8.250 nan 0.000 0.466 29 S N -0.903 114.802 115.700 0.009 0.000 2.371 29 S HA -0.001 4.469 4.470 0.000 0.000 0.224 29 S C 1.724 176.327 174.600 0.006 0.000 1.029 29 S CA 0.897 59.102 58.200 0.008 0.000 0.978 29 S CB -0.061 63.145 63.200 0.010 0.000 0.833 29 S HN 0.415 nan 8.310 nan 0.000 0.466 30 G N 1.027 109.830 108.800 0.005 0.000 2.213 30 G HA2 -0.217 3.743 3.960 0.000 0.000 0.236 30 G HA3 -0.217 3.743 3.960 0.000 0.000 0.236 30 G C -0.001 174.900 174.900 0.002 0.000 0.991 30 G CA 0.116 45.218 45.100 0.003 0.000 0.629 30 G HN 0.602 nan 8.290 nan 0.000 0.517 31 K N 1.057 121.459 120.400 0.003 0.000 2.098 31 K HA 0.510 4.830 4.320 0.000 0.000 0.257 31 K C -2.476 174.124 176.600 0.001 0.000 0.999 31 K CA -1.750 54.539 56.287 0.003 0.000 0.924 31 K CB 0.876 33.379 32.500 0.006 0.000 1.028 31 K HN 0.020 nan 8.250 nan 0.000 0.466 32 P HA 0.114 nan 4.420 nan 0.000 0.272 32 P C -0.884 176.413 177.300 -0.005 0.000 1.223 32 P CA -0.169 62.928 63.100 -0.005 0.000 0.784 32 P CB 0.602 32.297 31.700 -0.008 0.000 0.923 33 R N 1.587 122.082 120.500 -0.009 0.000 2.357 33 R HA 0.338 4.678 4.340 0.000 0.000 0.296 33 R C -0.304 175.988 176.300 -0.013 0.000 1.052 33 R CA -0.818 55.277 56.100 -0.009 0.000 0.988 33 R CB 0.334 30.625 30.300 -0.015 0.000 1.025 33 R HN 0.366 nan 8.270 nan 0.000 0.469 34 L N 4.643 125.861 121.223 -0.009 0.000 2.352 34 L HA 0.194 4.534 4.340 0.000 0.000 0.272 34 L C -0.801 176.059 176.870 -0.016 0.000 1.109 34 L CA -0.262 54.570 54.840 -0.013 0.000 0.952 34 L CB 1.033 43.088 42.059 -0.006 0.000 1.314 34 L HN 0.311 nan 8.230 nan 0.000 0.427 35 V N 5.262 125.159 119.914 -0.028 0.000 2.390 35 V HA 0.305 4.425 4.120 0.000 0.000 0.260 35 V C 0.975 177.045 176.094 -0.039 0.000 1.043 35 V CA 0.213 62.491 62.300 -0.036 0.000 1.047 35 V CB 0.111 31.907 31.823 -0.045 0.000 1.066 35 V HN 0.862 nan 8.190 nan 0.000 0.481 36 A N 7.760 130.560 122.820 -0.034 0.000 2.444 36 A HA 0.671 4.991 4.320 0.000 0.000 0.332 36 A C 0.157 177.715 177.584 -0.043 0.000 1.430 36 A CA -0.638 51.378 52.037 -0.034 0.000 0.975 36 A CB 0.052 19.036 19.000 -0.026 0.000 1.147 36 A HN 0.643 nan 8.150 nan 0.000 0.524 37 R N 1.669 122.144 120.500 -0.042 0.000 2.664 37 R HA 0.597 4.937 4.340 0.000 0.000 0.286 37 R C -0.649 175.641 176.300 -0.016 0.000 0.967 37 R CA -0.459 55.618 56.100 -0.039 0.000 0.933 37 R CB 1.957 32.226 30.300 -0.053 0.000 1.146 37 R HN 0.861 nan 8.270 nan 0.000 0.468 38 K N -1.123 119.274 120.400 -0.005 0.000 2.464 38 K HA 0.557 4.877 4.320 0.000 0.000 0.253 38 K C -0.627 175.996 176.600 0.038 0.000 0.933 38 K CA -0.748 55.554 56.287 0.025 0.000 0.801 38 K CB 2.293 34.801 32.500 0.014 0.000 1.271 38 K HN 0.401 nan 8.250 nan 0.000 0.430 39 S N 0.423 116.169 115.700 0.076 0.000 2.759 39 S HA 0.296 4.766 4.470 0.000 0.000 0.310 39 S C 0.345 174.985 174.600 0.066 0.000 1.123 39 S CA -0.882 57.367 58.200 0.082 0.000 0.959 39 S CB 1.001 64.285 63.200 0.139 0.000 1.172 39 S HN 0.727 nan 8.310 nan 0.000 0.539 40 N N 0.999 119.732 118.700 0.054 0.000 2.106 40 N HA -0.019 4.721 4.740 0.000 0.000 0.188 40 N C 1.183 176.698 175.510 0.009 0.000 1.029 40 N CA 1.282 54.351 53.050 0.031 0.000 0.848 40 N CB -0.158 38.345 38.487 0.027 0.000 1.007 40 N HN 0.518 nan 8.380 nan 0.000 0.423 41 K N -0.852 119.549 120.400 0.001 0.000 2.308 41 K HA 0.118 4.438 4.320 0.000 0.000 0.197 41 K C 0.453 176.885 176.600 -0.280 0.000 1.049 41 K CA 0.435 56.645 56.287 -0.128 0.000 0.991 41 K CB 0.458 32.879 32.500 -0.132 0.000 0.836 41 K HN 0.225 nan 8.250 nan 0.000 0.500 42 H N -0.881 118.215 119.070 0.043 0.000 2.812 42 H HA 0.454 5.010 4.556 0.000 0.000 0.355 42 H C -1.023 174.373 175.328 0.113 0.000 1.207 42 H CA -0.799 55.291 56.048 0.069 0.000 1.217 42 H CB 2.099 31.907 29.762 0.076 0.000 1.874 42 H HN -0.305 nan 8.280 nan 0.000 0.581 43 V N 1.346 121.446 119.914 0.310 0.000 2.668 43 V HA 0.291 4.411 4.120 0.000 0.000 0.304 43 V C -0.347 175.873 176.094 0.211 0.000 1.071 43 V CA -0.701 61.712 62.300 0.188 0.000 0.894 43 V CB 2.660 34.548 31.823 0.108 0.000 1.008 43 V HN 0.633 nan 8.190 nan 0.000 0.425 44 R N 3.524 124.061 120.500 0.062 0.000 2.711 44 R HA 0.896 5.236 4.340 0.000 0.000 0.284 44 R C -0.850 175.421 176.300 -0.048 0.000 0.968 44 R CA -0.195 55.867 56.100 -0.063 0.000 0.924 44 R CB 2.038 32.178 30.300 -0.268 0.000 1.162 44 R HN 0.867 nan 8.270 nan 0.000 0.465 45 A N 3.961 126.748 122.820 -0.054 0.000 2.499 45 A HA 0.353 4.673 4.320 0.000 0.000 0.280 45 A C -1.324 176.228 177.584 -0.052 0.000 1.135 45 A CA -0.728 51.281 52.037 -0.047 0.000 0.744 45 A CB 1.264 20.241 19.000 -0.039 0.000 1.213 45 A HN 0.752 nan 8.150 nan 0.000 0.434 46 Q N 1.329 121.096 119.800 -0.054 0.000 2.257 46 Q HA 0.575 4.915 4.340 0.000 0.000 0.262 46 Q C -1.075 174.902 176.000 -0.039 0.000 0.997 46 Q CA -0.899 54.874 55.803 -0.049 0.000 0.873 46 Q CB 2.421 31.125 28.738 -0.056 0.000 1.312 46 Q HN 0.533 nan 8.270 nan 0.000 0.450 47 L N 2.862 124.065 121.223 -0.033 0.000 2.337 47 L HA 0.411 4.751 4.340 0.000 0.000 0.269 47 L C -1.184 175.671 176.870 -0.024 0.000 1.018 47 L CA -0.375 54.449 54.840 -0.027 0.000 0.876 47 L CB 1.334 43.377 42.059 -0.026 0.000 1.236 47 L HN 0.450 nan 8.230 nan 0.000 0.436 48 V N 3.054 122.954 119.914 -0.024 0.000 2.427 48 V HA 0.510 4.630 4.120 0.000 0.000 0.286 48 V C 0.549 176.633 176.094 -0.016 0.000 1.034 48 V CA -0.334 61.953 62.300 -0.022 0.000 0.893 48 V CB 1.880 33.687 31.823 -0.027 0.000 0.982 48 V HN 0.711 nan 8.190 nan 0.000 0.452 49 T N 3.990 118.535 114.554 -0.014 0.000 2.949 49 T HA 0.661 5.011 4.350 0.000 0.000 0.287 49 T C -0.778 173.917 174.700 -0.008 0.000 1.034 49 T CA -0.458 61.636 62.100 -0.010 0.000 1.018 49 T CB 1.395 70.259 68.868 -0.008 0.000 1.135 49 T HN 0.363 nan 8.240 nan 0.000 0.532 50 L N 1.749 122.969 121.223 -0.005 0.000 2.350 50 L HA 0.736 5.077 4.340 0.000 0.000 0.275 50 L C 0.524 177.393 176.870 -0.001 0.000 1.099 50 L CA 0.416 55.255 54.840 -0.002 0.000 0.808 50 L CB 1.016 43.075 42.059 0.000 0.000 1.149 50 L HN 0.785 nan 8.230 nan 0.000 0.442 51 G N 2.892 111.693 108.800 0.000 0.000 2.680 51 G HA2 0.548 4.508 3.960 0.000 0.000 0.290 51 G HA3 0.548 4.508 3.960 0.000 0.000 0.290 51 G C -2.339 172.562 174.900 0.003 0.000 1.355 51 G CA -0.768 44.333 45.100 0.000 0.000 0.903 51 G HN 0.487 nan 8.290 nan 0.000 0.474 52 P HA -0.020 nan 4.420 nan 0.000 0.218 52 P C 1.041 178.344 177.300 0.004 0.000 1.149 52 P CA 0.956 64.058 63.100 0.003 0.000 0.817 52 P CB 0.349 32.050 31.700 0.001 0.000 0.785 53 N N -1.336 117.366 118.700 0.004 0.000 2.184 53 N HA 0.244 4.984 4.740 0.000 0.000 0.206 53 N C 0.848 176.362 175.510 0.007 0.000 1.151 53 N CA 0.625 53.678 53.050 0.005 0.000 0.878 53 N CB 1.494 39.983 38.487 0.003 0.000 1.014 53 N HN 0.152 nan 8.380 nan 0.000 0.512 54 G N 0.422 109.226 108.800 0.007 0.000 2.359 54 G HA2 -0.076 3.884 3.960 0.000 0.000 0.293 54 G HA3 -0.076 3.884 3.960 0.000 0.000 0.293 54 G C -2.048 172.854 174.900 0.002 0.000 1.300 54 G CA -0.789 44.315 45.100 0.007 0.000 0.888 54 G HN -0.110 nan 8.290 nan 0.000 0.541 55 D N 0.813 121.212 120.400 -0.002 0.000 2.424 55 D HA 0.425 5.065 4.640 0.000 0.000 0.244 55 D C -0.552 175.741 176.300 -0.011 0.000 1.134 55 D CA 0.501 54.496 54.000 -0.009 0.000 0.881 55 D CB 1.125 41.915 40.800 -0.017 0.000 1.191 55 D HN 0.227 nan 8.370 nan 0.000 0.445 56 D N 0.974 121.368 120.400 -0.011 0.000 2.344 56 D HA 0.200 4.840 4.640 0.000 0.000 0.239 56 D C -0.404 175.887 176.300 -0.015 0.000 1.064 56 D CA -0.279 53.715 54.000 -0.011 0.000 0.829 56 D CB 1.303 42.098 40.800 -0.008 0.000 1.129 56 D HN 0.019 nan 8.370 nan 0.000 0.506 57 T N 3.127 117.671 114.554 -0.017 0.000 2.728 57 T HA 0.144 4.494 4.350 0.000 0.000 0.296 57 T C 1.396 176.086 174.700 -0.016 0.000 0.940 57 T CA -0.398 61.690 62.100 -0.020 0.000 1.013 57 T CB 0.963 69.816 68.868 -0.026 0.000 0.912 57 T HN 0.086 nan 8.240 nan 0.000 0.484 58 L N 2.715 123.928 121.223 -0.016 0.000 2.307 58 L HA 0.456 4.796 4.340 0.000 0.000 0.211 58 L C 1.192 178.054 176.870 -0.013 0.000 1.099 58 L CA 0.690 55.522 54.840 -0.013 0.000 0.816 58 L CB -0.103 41.948 42.059 -0.012 0.000 0.952 58 L HN 0.781 nan 8.230 nan 0.000 0.455 59 A N -1.251 121.558 122.820 -0.017 0.000 2.513 59 A HA 0.595 4.916 4.320 0.000 0.000 0.285 59 A C -0.198 177.372 177.584 -0.023 0.000 1.047 59 A CA -0.264 51.762 52.037 -0.017 0.000 0.864 59 A CB 0.560 19.548 19.000 -0.019 0.000 1.373 59 A HN 0.049 nan 8.150 nan 0.000 0.403 60 S N 1.117 116.805 115.700 -0.020 0.000 2.747 60 S HA 0.971 5.441 4.470 0.000 0.000 0.300 60 S C -0.097 174.495 174.600 -0.013 0.000 1.121 60 S CA -0.203 57.980 58.200 -0.027 0.000 0.995 60 S CB 2.020 65.198 63.200 -0.037 0.000 1.113 60 S HN 2.391 nan 8.310 nan 0.000 0.547 61 A N 1.080 123.892 122.820 -0.013 0.000 2.500 61 A HA 0.584 4.904 4.320 0.000 0.000 0.291 61 A C -1.304 176.312 177.584 0.054 0.000 1.048 61 A CA -0.566 51.484 52.037 0.021 0.000 0.791 61 A CB 0.669 19.666 19.000 -0.005 0.000 1.309 61 A HN 0.889 nan 8.150 nan 0.000 0.397 62 H N 1.311 120.373 119.070 -0.013 0.000 2.595 62 H HA 0.611 5.167 4.556 0.000 0.000 0.346 62 H C 1.427 176.761 175.328 0.009 0.000 1.181 62 H CA -0.151 55.887 56.048 -0.017 0.000 1.242 62 H CB 2.147 31.877 29.762 -0.053 0.000 1.652 62 H HN 0.658 nan 8.280 nan 0.000 0.548 63 S N 0.375 116.223 115.700 0.246 0.000 2.562 63 S HA -0.084 4.387 4.470 0.000 0.000 0.221 63 S C 1.641 176.276 174.600 0.059 0.000 0.975 63 S CA 0.586 58.852 58.200 0.110 0.000 0.918 63 S CB -0.256 63.042 63.200 0.164 0.000 0.772 63 S HN 0.542 nan 8.310 nan 0.000 0.531 64 S N 2.709 118.306 115.700 -0.171 0.000 2.395 64 S HA -0.101 4.370 4.470 0.000 0.000 0.225 64 S C 1.194 175.773 174.600 -0.036 0.000 1.027 64 S CA 0.751 58.850 58.200 -0.168 0.000 0.965 64 S CB -0.852 62.031 63.200 -0.528 0.000 0.812 64 S HN 0.749 nan 8.310 nan 0.000 0.482 65 D N 0.649 121.051 120.400 0.003 0.000 2.319 65 D HA 0.163 4.803 4.640 0.000 0.000 0.230 65 D C 1.342 177.727 176.300 0.142 0.000 1.094 65 D CA -0.165 53.867 54.000 0.054 0.000 0.856 65 D CB -0.022 40.823 40.800 0.076 0.000 0.915 65 D HN 0.349 nan 8.370 nan 0.000 0.517 66 L N 0.463 121.762 121.223 0.127 0.000 2.162 66 L HA 0.298 4.638 4.340 0.000 0.000 0.205 66 L C 2.213 179.224 176.870 0.236 0.000 1.086 66 L CA 1.030 55.969 54.840 0.166 0.000 0.778 66 L CB -0.645 41.374 42.059 -0.066 0.000 0.928 66 L HN 0.128 nan 8.230 nan 0.000 0.446 67 A N -0.959 121.968 122.820 0.179 0.000 2.076 67 A HA -0.253 4.067 4.320 0.000 0.000 0.220 67 A C 2.235 179.866 177.584 0.079 0.000 1.160 67 A CA 1.642 53.786 52.037 0.178 0.000 0.653 67 A CB -0.670 18.400 19.000 0.116 0.000 0.801 67 A HN 0.587 nan 8.150 nan 0.000 0.455 68 E N -1.549 118.621 120.200 -0.050 0.000 2.333 68 E HA -0.186 4.164 4.350 0.000 0.000 0.198 68 E C 0.844 177.196 176.600 -0.413 0.000 1.007 68 E CA 1.040 57.273 56.400 -0.279 0.000 0.845 68 E CB -0.086 29.336 29.700 -0.464 0.000 0.766 68 E HN 0.853 nan 8.360 nan 0.000 0.507 69 Y N -1.612 118.737 120.300 0.082 0.000 2.442 69 Y HA 0.310 4.861 4.550 0.000 0.000 0.250 69 Y C 1.219 177.203 175.900 0.141 0.000 1.113 69 Y CA 0.257 58.411 58.100 0.089 0.000 1.273 69 Y CB 1.754 40.252 38.460 0.064 0.000 1.138 69 Y HN 0.100 nan 8.280 nan 0.000 0.522 70 G N -0.995 107.984 108.800 0.298 0.000 2.244 70 G HA2 -0.178 3.782 3.960 0.000 0.000 0.163 70 G HA3 -0.178 3.782 3.960 0.000 0.000 0.163 70 G C -0.813 174.377 174.900 0.483 0.000 1.064 70 G CA -0.829 44.469 45.100 0.331 0.000 0.757 70 G HN 0.229 nan 8.290 nan 0.000 0.484 71 W N 1.074 122.439 121.300 0.107 0.000 2.376 71 W HA 0.630 5.290 4.660 0.000 0.000 0.312 71 W C 0.220 176.667 176.519 -0.120 0.000 1.060 71 W CA -0.550 56.759 57.345 -0.061 0.000 1.221 71 W CB 1.517 30.939 29.460 -0.062 0.000 1.281 71 W HN 0.253 nan 8.180 nan 0.000 0.456 72 E N 3.246 123.117 120.200 -0.547 0.000 2.562 72 E HA 0.196 4.546 4.350 0.000 0.000 0.214 72 E C 0.378 176.352 176.600 -1.044 0.000 0.979 72 E CA 0.040 56.166 56.400 -0.457 0.000 1.002 72 E CB 0.765 30.454 29.700 -0.018 0.000 1.048 72 E HN 0.371 nan 8.360 nan 0.000 0.488 73 A N 1.635 123.400 122.820 -1.759 0.000 2.252 73 A HA 0.551 4.871 4.320 0.000 0.000 0.305 73 A C -2.405 174.624 177.584 -0.925 0.000 1.097 73 A CA -1.239 49.708 52.037 -1.816 0.000 0.849 73 A CB 0.126 17.899 19.000 -2.046 0.000 1.142 73 A HN -0.027 nan 8.150 nan 0.000 0.499 74 P HA 0.119 nan 4.420 nan 0.000 0.270 74 P C 0.688 177.997 177.300 0.016 0.000 1.227 74 P CA 0.633 63.543 63.100 -0.317 0.000 0.788 74 P CB 0.462 31.955 31.700 -0.346 0.000 0.926 75 T N -3.783 110.734 114.554 -0.063 0.000 3.054 75 T HA 0.240 4.591 4.350 0.000 0.000 0.255 75 T C 1.105 175.784 174.700 -0.036 0.000 1.035 75 T CA 0.118 62.208 62.100 -0.017 0.000 0.941 75 T CB -0.303 68.465 68.868 -0.168 0.000 1.026 75 T HN 0.428 nan 8.240 nan 0.000 0.533 76 G N 2.208 110.982 108.800 -0.043 0.000 4.486 76 G HA2 0.482 4.442 3.960 0.000 0.000 0.306 76 G HA3 0.482 4.442 3.960 0.000 0.000 0.306 76 G C -0.399 174.533 174.900 0.054 0.000 1.331 76 G CA -0.828 44.273 45.100 0.001 0.000 1.113 76 G HN 0.593 nan 8.290 nan 0.000 0.594 77 N N -1.433 117.325 118.700 0.096 0.000 3.038 77 N HA 0.424 5.164 4.740 0.000 0.000 0.307 77 N C 1.269 176.868 175.510 0.148 0.000 1.441 77 N CA -1.122 52.008 53.050 0.134 0.000 0.772 77 N CB 0.651 39.235 38.487 0.162 0.000 1.651 77 N HN -0.233 nan 8.380 nan 0.000 0.593 78 M N -0.974 118.731 119.600 0.175 0.000 2.159 78 M HA 0.010 4.490 4.480 0.000 0.000 0.263 78 M C -0.952 175.435 176.300 0.146 0.000 1.063 78 M CA 1.621 57.008 55.300 0.145 0.000 1.110 78 M CB -2.075 30.596 32.600 0.118 0.000 1.374 78 M HN 0.479 nan 8.290 nan 0.000 0.411 79 P HA -0.030 nan 4.420 nan 0.000 0.218 79 P C 1.862 179.300 177.300 0.230 0.000 1.152 79 P CA 1.166 64.419 63.100 0.256 0.000 0.826 79 P CB 0.012 31.965 31.700 0.421 0.000 0.790 80 S N -0.706 115.075 115.700 0.135 0.000 2.368 80 S HA -0.142 4.329 4.470 0.000 0.000 0.224 80 S C 1.953 176.542 174.600 -0.019 0.000 1.029 80 S CA 1.309 59.454 58.200 -0.092 0.000 0.988 80 S CB -0.996 62.233 63.200 0.048 0.000 0.838 80 S HN 0.034 nan 8.310 nan 0.000 0.462 81 A N 0.131 123.002 122.820 0.085 0.000 1.877 81 A HA -0.099 4.221 4.320 0.000 0.000 0.216 81 A C 2.007 179.661 177.584 0.116 0.000 1.186 81 A CA 1.780 53.872 52.037 0.092 0.000 0.620 81 A CB -1.221 17.842 19.000 0.106 0.000 0.822 81 A HN 0.766 nan 8.150 nan 0.000 0.443 82 Y N 0.424 120.773 120.300 0.082 0.000 2.114 82 Y HA -0.152 4.398 4.550 0.000 0.000 0.284 82 Y C 1.960 177.882 175.900 0.037 0.000 1.143 82 Y CA 1.983 60.159 58.100 0.127 0.000 1.135 82 Y CB -0.287 38.352 38.460 0.299 0.000 0.980 82 Y HN 0.199 nan 8.280 nan 0.000 0.499 83 L N -0.563 120.777 121.223 0.194 0.000 2.191 83 L HA -0.217 4.123 4.340 0.000 0.000 0.212 83 L C 2.198 178.977 176.870 -0.152 0.000 1.103 83 L CA 1.657 56.466 54.840 -0.052 0.000 0.769 83 L CB -0.688 41.220 42.059 -0.251 0.000 0.908 83 L HN 0.262 nan 8.230 nan 0.000 0.438 84 T N -0.799 113.688 114.554 -0.112 0.000 2.942 84 T HA -0.041 4.309 4.350 0.000 0.000 0.265 84 T C 1.871 176.513 174.700 -0.097 0.000 1.062 84 T CA 1.088 63.139 62.100 -0.083 0.000 1.139 84 T CB -0.244 68.611 68.868 -0.022 0.000 0.883 84 T HN 0.528 nan 8.240 nan 0.000 0.468 85 G N 1.403 110.127 108.800 -0.127 0.000 2.403 85 G HA2 -0.090 3.870 3.960 0.000 0.000 0.216 85 G HA3 -0.090 3.870 3.960 0.000 0.000 0.216 85 G C 1.499 176.270 174.900 -0.215 0.000 1.154 85 G CA 0.454 45.458 45.100 -0.160 0.000 0.784 85 G HN 0.401 nan 8.290 nan 0.000 0.538 86 L N 0.057 121.101 121.223 -0.297 0.000 2.093 86 L HA 0.157 4.497 4.340 0.000 0.000 0.208 86 L C 2.438 179.197 176.870 -0.186 0.000 1.085 86 L CA 1.251 55.928 54.840 -0.271 0.000 0.755 86 L CB -0.420 41.469 42.059 -0.283 0.000 0.904 86 L HN 0.168 nan 8.230 nan 0.000 0.435 87 L N -0.294 120.821 121.223 -0.180 0.000 2.093 87 L HA 0.004 4.344 4.340 0.000 0.000 0.208 87 L C 2.444 179.246 176.870 -0.114 0.000 1.085 87 L CA 1.918 56.656 54.840 -0.170 0.000 0.755 87 L CB -1.044 40.913 42.059 -0.171 0.000 0.904 87 L HN 0.287 nan 8.230 nan 0.000 0.435 88 A N -0.833 121.928 122.820 -0.098 0.000 1.897 88 A HA 0.022 4.342 4.320 0.000 0.000 0.215 88 A C 2.307 179.848 177.584 -0.072 0.000 1.181 88 A CA 1.253 53.248 52.037 -0.071 0.000 0.620 88 A CB -1.368 17.593 19.000 -0.065 0.000 0.821 88 A HN 0.478 nan 8.150 nan 0.000 0.443 89 G N -0.337 108.407 108.800 -0.092 0.000 2.408 89 G HA2 -0.083 3.877 3.960 0.000 0.000 0.217 89 G HA3 -0.083 3.877 3.960 0.000 0.000 0.217 89 G C 1.527 176.383 174.900 -0.072 0.000 1.150 89 G CA 0.927 45.978 45.100 -0.083 0.000 0.776 89 G HN 0.415 nan 8.290 nan 0.000 0.542 90 L N -0.513 120.660 121.223 -0.084 0.000 2.109 90 L HA 0.070 4.410 4.340 0.000 0.000 0.207 90 L C 3.073 179.911 176.870 -0.054 0.000 1.086 90 L CA 0.662 55.459 54.840 -0.073 0.000 0.760 90 L CB -0.189 41.812 42.059 -0.096 0.000 0.910 90 L HN 0.105 nan 8.230 nan 0.000 0.437 91 R N -0.365 120.104 120.500 -0.051 0.000 2.148 91 R HA -0.050 4.290 4.340 0.000 0.000 0.223 91 R C 2.347 178.632 176.300 -0.025 0.000 1.088 91 R CA 1.022 57.104 56.100 -0.030 0.000 0.985 91 R CB -0.272 30.015 30.300 -0.022 0.000 0.880 91 R HN 0.323 nan 8.270 nan 0.000 0.451 92 A N 0.602 123.403 122.820 -0.032 0.000 1.929 92 A HA -0.115 4.205 4.320 0.000 0.000 0.216 92 A C 1.916 179.485 177.584 -0.024 0.000 1.176 92 A CA 0.832 52.853 52.037 -0.027 0.000 0.628 92 A CB -0.089 18.892 19.000 -0.032 0.000 0.816 92 A HN 0.156 nan 8.150 nan 0.000 0.444 93 Q N -0.301 119.482 119.800 -0.027 0.000 2.167 93 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 93 Q C 1.293 177.283 176.000 -0.017 0.000 0.970 93 Q CA 0.965 56.754 55.803 -0.023 0.000 0.855 93 Q CB -0.164 28.558 28.738 -0.027 0.000 0.911 93 Q HN 0.598 nan 8.270 nan 0.000 0.438 94 E N -0.278 119.913 120.200 -0.016 0.000 2.502 94 E HA 0.048 4.398 4.350 0.000 0.000 0.194 94 E C 1.218 177.814 176.600 -0.007 0.000 1.062 94 E CA 0.328 56.722 56.400 -0.010 0.000 0.867 94 E CB 0.375 30.071 29.700 -0.007 0.000 0.888 94 E HN 0.252 nan 8.360 nan 0.000 0.510 95 A N -0.559 122.255 122.820 -0.009 0.000 2.063 95 A HA 0.369 4.689 4.320 0.000 0.000 0.211 95 A C 1.660 179.239 177.584 -0.007 0.000 1.177 95 A CA 1.053 53.085 52.037 -0.008 0.000 0.759 95 A CB 0.395 19.389 19.000 -0.009 0.000 0.857 95 A HN 0.242 nan 8.150 nan 0.000 0.468 96 G N -1.670 107.125 108.800 -0.009 0.000 2.205 96 G HA2 -0.118 3.842 3.960 0.000 0.000 0.180 96 G HA3 -0.118 3.842 3.960 0.000 0.000 0.180 96 G C 0.029 174.924 174.900 -0.009 0.000 1.004 96 G CA -0.082 45.013 45.100 -0.008 0.000 0.670 96 G HN 0.733 nan 8.290 nan 0.000 0.496 97 V N 1.176 121.083 119.914 -0.011 0.000 2.455 97 V HA 0.374 4.494 4.120 0.000 0.000 0.273 97 V C 1.166 177.252 176.094 -0.013 0.000 1.045 97 V CA 0.657 62.950 62.300 -0.012 0.000 0.976 97 V CB 1.346 33.160 31.823 -0.015 0.000 0.993 97 V HN 0.452 nan 8.190 nan 0.000 0.475 98 E N 2.750 122.944 120.200 -0.010 0.000 2.290 98 E HA 0.106 4.456 4.350 0.000 0.000 0.199 98 E C 0.287 176.883 176.600 -0.008 0.000 0.912 98 E CA 0.195 56.590 56.400 -0.009 0.000 0.924 98 E CB 0.685 30.381 29.700 -0.006 0.000 0.901 98 E HN 0.921 nan 8.360 nan 0.000 0.487 99 E N 0.263 120.461 120.200 -0.005 0.000 2.343 99 E HA 0.771 5.122 4.350 0.000 0.000 0.270 99 E C -1.090 175.510 176.600 -0.000 0.000 0.895 99 E CA -1.147 55.253 56.400 -0.000 0.000 0.767 99 E CB 2.551 32.254 29.700 0.005 0.000 1.248 99 E HN 0.017 nan 8.360 nan 0.000 0.440 100 A N 1.116 123.939 122.820 0.005 0.000 2.609 100 A HA 0.611 4.931 4.320 0.000 0.000 0.291 100 A C -1.468 176.126 177.584 0.016 0.000 1.096 100 A CA -0.749 51.291 52.037 0.005 0.000 0.684 100 A CB 1.781 20.779 19.000 -0.004 0.000 1.282 100 A HN 0.348 nan 8.150 nan 0.000 0.412 101 V N 0.952 120.876 119.914 0.016 0.000 2.540 101 V HA 0.488 4.608 4.120 0.000 0.000 0.302 101 V C -0.384 175.728 176.094 0.030 0.000 1.035 101 V CA -0.547 61.769 62.300 0.027 0.000 0.873 101 V CB 1.464 33.300 31.823 0.022 0.000 0.992 101 V HN 0.888 nan 8.190 nan 0.000 0.428 102 L N 3.989 125.242 121.223 0.050 0.000 2.418 102 L HA 0.413 4.753 4.340 0.000 0.000 0.274 102 L C -0.140 176.757 176.870 0.044 0.000 1.135 102 L CA 0.718 55.592 54.840 0.058 0.000 0.870 102 L CB 0.437 42.562 42.059 0.110 0.000 1.154 102 L HN 0.736 nan 8.230 nan 0.000 0.462 103 D N 4.895 125.306 120.400 0.018 0.000 2.381 103 D HA 0.213 4.854 4.640 0.000 0.000 0.235 103 D C 0.680 176.971 176.300 -0.016 0.000 1.068 103 D CA -0.327 53.672 54.000 -0.002 0.000 0.832 103 D CB 1.087 41.876 40.800 -0.018 0.000 1.101 103 D HN 0.611 nan 8.370 nan 0.000 0.515 104 I N 0.994 121.549 120.570 -0.025 0.000 4.057 104 I HA 0.416 4.586 4.170 0.000 0.000 0.334 104 I C 1.230 177.312 176.117 -0.060 0.000 1.308 104 I CA -0.070 61.195 61.300 -0.058 0.000 1.125 104 I CB 0.136 38.075 38.000 -0.102 0.000 1.034 104 I HN 0.493 nan 8.210 nan 0.000 0.401 105 G N 3.001 111.772 108.800 -0.049 0.000 2.561 105 G HA2 -0.331 3.629 3.960 0.000 0.000 0.289 105 G HA3 -0.331 3.629 3.960 0.000 0.000 0.289 105 G C 0.315 175.187 174.900 -0.046 0.000 1.169 105 G CA 0.447 45.515 45.100 -0.053 0.000 0.980 105 G HN 0.333 nan 8.290 nan 0.000 0.550 106 L N 1.694 122.890 121.223 -0.045 0.000 2.629 106 L HA 0.248 4.589 4.340 0.000 0.000 0.230 106 L C 0.961 177.807 176.870 -0.040 0.000 1.151 106 L CA -0.144 54.675 54.840 -0.035 0.000 0.924 106 L CB -0.503 41.540 42.059 -0.027 0.000 1.137 106 L HN 0.336 nan 8.230 nan 0.000 0.457 107 N N -0.851 117.815 118.700 -0.057 0.000 2.513 107 N HA 0.151 4.891 4.740 0.000 0.000 0.274 107 N C -0.174 175.283 175.510 -0.087 0.000 1.189 107 N CA -0.011 52.994 53.050 -0.076 0.000 0.975 107 N CB 0.879 39.305 38.487 -0.102 0.000 1.157 107 N HN -0.093 nan 8.380 nan 0.000 0.465 108 S N 1.278 116.922 115.700 -0.092 0.000 2.537 108 S HA 0.244 4.714 4.470 0.000 0.000 0.275 108 S C -2.005 172.508 174.600 -0.146 0.000 1.272 108 S CA -0.927 57.224 58.200 -0.083 0.000 1.050 108 S CB 1.058 64.228 63.200 -0.050 0.000 0.961 108 S HN 0.435 nan 8.310 nan 0.000 0.496 109 P HA 0.103 nan 4.420 nan 0.000 0.269 109 P C -0.439 176.905 177.300 0.074 0.000 1.601 109 P CA 0.008 63.068 63.100 -0.066 0.000 0.831 109 P CB -0.655 31.120 31.700 0.124 0.000 1.688 110 T N 2.875 117.412 114.554 -0.028 0.000 2.829 110 T HA 0.076 4.426 4.350 0.000 0.000 0.293 110 T C -2.199 172.624 174.700 0.205 0.000 0.970 110 T CA -0.639 61.497 62.100 0.059 0.000 1.168 110 T CB -0.302 68.562 68.868 -0.006 0.000 0.911 110 T HN 0.037 nan 8.240 nan 0.000 0.535 111 P HA 0.183 nan 4.420 nan 0.000 0.258 111 P C 0.877 178.302 177.300 0.209 0.000 1.187 111 P CA 0.823 64.078 63.100 0.259 0.000 0.767 111 P CB 0.124 31.898 31.700 0.122 0.000 0.770 112 G N 1.863 110.847 108.800 0.307 0.000 2.132 112 G HA2 -0.214 3.747 3.960 0.000 0.000 0.228 112 G HA3 -0.214 3.747 3.960 0.000 0.000 0.228 112 G C 0.423 175.412 174.900 0.148 0.000 1.000 112 G CA -0.213 45.002 45.100 0.191 0.000 0.693 112 G HN 0.519 nan 8.290 nan 0.000 0.515 113 S N -0.762 115.039 115.700 0.169 0.000 2.655 113 S HA 0.412 4.882 4.470 0.000 0.000 0.265 113 S C 1.617 176.237 174.600 0.032 0.000 1.240 113 S CA 0.014 58.224 58.200 0.018 0.000 0.986 113 S CB 1.190 64.317 63.200 -0.122 0.000 0.985 113 S HN 0.378 nan 8.310 nan 0.000 0.562 114 K N 0.709 121.109 120.400 0.000 0.000 2.152 114 K HA -0.121 4.199 4.320 0.000 0.000 0.206 114 K C 1.897 178.509 176.600 0.020 0.000 1.048 114 K CA 1.436 57.741 56.287 0.030 0.000 0.933 114 K CB -0.528 31.988 32.500 0.026 0.000 0.721 114 K HN 0.563 nan 8.250 nan 0.000 0.447 115 V N -2.127 117.745 119.914 -0.071 0.000 2.667 115 V HA -0.123 3.997 4.120 0.000 0.000 0.252 115 V C 1.800 177.906 176.094 0.020 0.000 1.065 115 V CA 1.275 63.520 62.300 -0.092 0.000 1.083 115 V CB -0.827 30.869 31.823 -0.211 0.000 0.692 115 V HN 0.162 nan 8.190 nan 0.000 0.468 116 F N 0.837 120.809 119.950 0.036 0.000 2.512 116 F HA 0.273 4.800 4.527 0.000 0.000 0.296 116 F C 2.622 178.463 175.800 0.068 0.000 1.110 116 F CA 0.496 58.524 58.000 0.047 0.000 1.446 116 F CB -0.053 38.977 39.000 0.050 0.000 1.092 116 F HN 0.256 nan 8.300 nan 0.000 0.554 117 A N 0.571 123.549 122.820 0.263 0.000 1.930 117 A HA -0.072 4.248 4.320 0.000 0.000 0.215 117 A C 2.032 179.716 177.584 0.166 0.000 1.176 117 A CA 0.952 53.139 52.037 0.251 0.000 0.632 117 A CB -0.771 18.363 19.000 0.224 0.000 0.819 117 A HN 0.355 nan 8.150 nan 0.000 0.445 118 I N -0.547 120.081 120.570 0.098 0.000 2.286 118 I HA -0.286 3.885 4.170 0.000 0.000 0.248 118 I C 2.773 178.882 176.117 -0.013 0.000 1.115 118 I CA 1.641 62.949 61.300 0.014 0.000 1.392 118 I CB -0.245 37.761 38.000 0.011 0.000 1.065 118 I HN 0.508 nan 8.210 nan 0.000 0.418 119 Q N 0.881 120.717 119.800 0.061 0.000 2.083 119 Q HA -0.255 4.085 4.340 0.000 0.000 0.198 119 Q C 2.164 178.151 176.000 -0.022 0.000 0.969 119 Q CA 1.561 57.392 55.803 0.045 0.000 0.838 119 Q CB 0.020 28.846 28.738 0.147 0.000 0.900 119 Q HN 0.472 nan 8.270 nan 0.000 0.436 120 E N -0.887 119.332 120.200 0.032 0.000 2.110 120 E HA -0.162 4.188 4.350 0.000 0.000 0.193 120 E C 1.778 178.313 176.600 -0.109 0.000 0.988 120 E CA 1.065 57.489 56.400 0.040 0.000 0.804 120 E CB -0.199 29.662 29.700 0.268 0.000 0.745 120 E HN 0.511 nan 8.360 nan 0.000 0.458 121 G N 0.637 109.203 108.800 -0.391 0.000 2.404 121 G HA2 -0.243 3.717 3.960 0.000 0.000 0.215 121 G HA3 -0.243 3.717 3.960 0.000 0.000 0.215 121 G C 1.637 176.294 174.900 -0.404 0.000 1.174 121 G CA 0.832 45.416 45.100 -0.860 0.000 0.780 121 G HN 0.394 nan 8.290 nan 0.000 0.537 122 A N 0.562 123.237 122.820 -0.242 0.000 1.969 122 A HA 0.099 4.420 4.320 0.000 0.000 0.218 122 A C 2.380 179.888 177.584 -0.128 0.000 1.169 122 A CA 1.158 53.102 52.037 -0.154 0.000 0.635 122 A CB -0.299 18.640 19.000 -0.103 0.000 0.810 122 A HN 0.388 nan 8.150 nan 0.000 0.445 123 I N -0.290 120.197 120.570 -0.139 0.000 2.252 123 I HA -0.199 3.971 4.170 0.000 0.000 0.245 123 I C 1.708 177.761 176.117 -0.107 0.000 1.102 123 I CA 1.312 62.528 61.300 -0.140 0.000 1.385 123 I CB -0.364 37.487 38.000 -0.247 0.000 1.064 123 I HN 0.219 nan 8.210 nan 0.000 0.414 124 D N 1.084 121.425 120.400 -0.097 0.000 2.218 124 D HA -0.102 4.538 4.640 0.000 0.000 0.204 124 D C 2.129 178.400 176.300 -0.048 0.000 0.976 124 D CA 1.303 55.278 54.000 -0.042 0.000 0.853 124 D CB 0.073 40.906 40.800 0.055 0.000 0.939 124 D HN 0.353 nan 8.370 nan 0.000 0.481 125 A N -0.227 122.542 122.820 -0.084 0.000 2.167 125 A HA 0.303 4.624 4.320 0.000 0.000 0.214 125 A C 1.726 179.277 177.584 -0.056 0.000 1.151 125 A CA 1.342 53.333 52.037 -0.076 0.000 0.735 125 A CB 0.033 18.972 19.000 -0.102 0.000 0.802 125 A HN 0.277 nan 8.150 nan 0.000 0.467 126 G N -2.434 106.334 108.800 -0.053 0.000 2.159 126 G HA2 -0.080 3.880 3.960 0.000 0.000 0.170 126 G HA3 -0.080 3.880 3.960 0.000 0.000 0.170 126 G C -0.266 174.613 174.900 -0.036 0.000 1.007 126 G CA -0.009 45.068 45.100 -0.039 0.000 0.672 126 G HN 0.361 nan 8.290 nan 0.000 0.507 127 L N 1.872 123.068 121.223 -0.045 0.000 2.325 127 L HA 0.565 4.905 4.340 0.000 0.000 0.279 127 L C -0.419 176.436 176.870 -0.026 0.000 1.054 127 L CA -0.732 54.087 54.840 -0.035 0.000 0.804 127 L CB 1.241 43.275 42.059 -0.042 0.000 1.200 127 L HN 0.086 nan 8.230 nan 0.000 0.436 128 D N 5.698 126.094 120.400 -0.006 0.000 2.441 128 D HA 0.324 4.964 4.640 0.000 0.000 0.221 128 D C -0.464 175.855 176.300 0.032 0.000 1.156 128 D CA 0.230 54.240 54.000 0.017 0.000 0.896 128 D CB 0.697 41.508 40.800 0.019 0.000 1.028 128 D HN 0.253 nan 8.370 nan 0.000 0.509 129 I N 2.857 123.459 120.570 0.053 0.000 2.436 129 I HA 0.223 4.393 4.170 0.000 0.000 0.289 129 I C -2.342 173.885 176.117 0.183 0.000 1.010 129 I CA -2.225 59.121 61.300 0.076 0.000 1.098 129 I CB 2.185 40.208 38.000 0.038 0.000 1.266 129 I HN -0.109 nan 8.210 nan 0.000 0.434 130 P HA 0.084 nan 4.420 nan 0.000 0.265 130 P C -1.042 176.331 177.300 0.122 0.000 1.222 130 P CA 0.436 63.588 63.100 0.087 0.000 0.767 130 P CB 0.144 31.864 31.700 0.032 0.000 0.801 131 H N 1.815 120.868 119.070 -0.028 0.000 3.043 131 H HA 0.531 5.087 4.556 0.000 0.000 0.302 131 H C -1.241 174.038 175.328 -0.082 0.000 1.506 131 H CA -0.945 55.068 56.048 -0.058 0.000 1.282 131 H CB 1.471 31.200 29.762 -0.056 0.000 1.914 131 H HN 0.191 nan 8.280 nan 0.000 0.625 132 N N 0.397 119.047 118.700 -0.083 0.000 2.533 132 N HA 0.048 4.788 4.740 0.000 0.000 0.289 132 N C -0.371 175.102 175.510 -0.062 0.000 1.103 132 N CA -0.317 52.648 53.050 -0.142 0.000 0.877 132 N CB 1.788 40.181 38.487 -0.155 0.000 1.419 132 N HN 0.505 nan 8.380 nan 0.000 0.517 133 D N 1.516 121.916 120.400 0.000 0.000 2.158 133 D HA -0.198 4.442 4.640 0.000 0.000 0.197 133 D C 0.504 176.796 176.300 -0.013 0.000 0.995 133 D CA 1.708 55.732 54.000 0.041 0.000 0.846 133 D CB 0.226 41.052 40.800 0.043 0.000 0.941 133 D HN 0.725 nan 8.370 nan 0.000 0.456 134 D N -0.362 120.013 120.400 -0.042 0.000 2.328 134 D HA -0.018 4.622 4.640 0.000 0.000 0.226 134 D C 1.370 177.632 176.300 -0.063 0.000 1.066 134 D CA -0.025 53.952 54.000 -0.039 0.000 0.861 134 D CB 0.431 41.214 40.800 -0.028 0.000 0.912 134 D HN 0.005 nan 8.370 nan 0.000 0.521 135 V N -0.029 119.804 119.914 -0.136 0.000 3.661 135 V HA 0.225 4.345 4.120 0.000 0.000 0.271 135 V C 0.339 176.290 176.094 -0.239 0.000 1.315 135 V CA -0.009 62.157 62.300 -0.222 0.000 1.072 135 V CB 0.008 31.585 31.823 -0.410 0.000 0.830 135 V HN 0.204 nan 8.190 nan 0.000 0.443 136 L N 1.084 122.214 121.223 -0.155 0.000 2.399 136 L HA 0.615 4.955 4.340 0.000 0.000 0.266 136 L C 0.688 177.590 176.870 0.055 0.000 1.114 136 L CA -0.090 54.737 54.840 -0.021 0.000 0.804 136 L CB 0.920 42.993 42.059 0.023 0.000 1.146 136 L HN 0.176 nan 8.230 nan 0.000 0.451 137 A N 1.608 124.490 122.820 0.103 0.000 2.386 137 A HA 0.169 4.489 4.320 0.000 0.000 0.248 137 A C -0.159 177.479 177.584 0.090 0.000 1.082 137 A CA -0.617 51.463 52.037 0.071 0.000 0.789 137 A CB 0.050 19.074 19.000 0.039 0.000 1.025 137 A HN 0.816 nan 8.150 nan 0.000 0.490 138 D N 1.171 121.607 120.400 0.060 0.000 2.424 138 D HA -0.131 4.509 4.640 0.000 0.000 0.244 138 D C 0.986 177.367 176.300 0.135 0.000 1.134 138 D CA -0.511 53.548 54.000 0.098 0.000 0.881 138 D CB 0.445 41.282 40.800 0.061 0.000 1.191 138 D HN 0.816 nan 8.370 nan 0.000 0.445 139 W N 1.743 123.019 121.300 -0.040 0.000 2.285 139 W HA -0.298 4.362 4.660 0.000 0.000 0.290 139 W C 1.219 177.666 176.519 -0.120 0.000 1.217 139 W CA 0.929 58.234 57.345 -0.067 0.000 1.207 139 W CB 0.240 29.683 29.460 -0.027 0.000 1.136 139 W HN 0.470 nan 8.180 nan 0.000 0.546 140 Q N -0.352 119.386 119.800 -0.103 0.000 2.212 140 Q HA -0.121 4.219 4.340 0.000 0.000 0.199 140 Q C 2.151 178.018 176.000 -0.221 0.000 0.950 140 Q CA 1.082 56.763 55.803 -0.204 0.000 0.863 140 Q CB -0.592 28.106 28.738 -0.067 0.000 0.944 140 Q HN 0.435 nan 8.270 nan 0.000 0.465 141 R N 0.351 120.745 120.500 -0.176 0.000 2.148 141 R HA -0.050 4.290 4.340 0.000 0.000 0.223 141 R C 1.623 177.771 176.300 -0.252 0.000 1.088 141 R CA 1.385 57.361 56.100 -0.208 0.000 0.985 141 R CB 0.200 30.328 30.300 -0.288 0.000 0.880 141 R HN 0.164 nan 8.270 nan 0.000 0.451 142 T N 0.010 114.349 114.554 -0.359 0.000 2.904 142 T HA -0.014 4.336 4.350 0.000 0.000 0.267 142 T C 1.727 175.792 174.700 -1.058 0.000 1.059 142 T CA 0.766 62.562 62.100 -0.508 0.000 1.137 142 T CB -0.089 68.487 68.868 -0.487 0.000 0.879 142 T HN 0.282 nan 8.240 nan 0.000 0.467 143 R N 0.599 120.398 120.500 -1.169 0.000 2.115 143 R HA 0.152 4.492 4.340 0.000 0.000 0.226 143 R C 1.501 177.482 176.300 -0.531 0.000 1.100 143 R CA 0.816 56.139 56.100 -1.295 0.000 0.980 143 R CB -0.027 29.783 30.300 -0.817 0.000 0.875 143 R HN 0.514 nan 8.270 nan 0.000 0.445 144 G N -0.676 107.986 108.800 -0.231 0.000 2.309 144 G HA2 -0.178 3.782 3.960 0.000 0.000 0.183 144 G HA3 -0.178 3.782 3.960 0.000 0.000 0.183 144 G C 0.441 175.320 174.900 -0.035 0.000 1.063 144 G CA 0.066 45.154 45.100 -0.019 0.000 0.768 144 G HN 0.398 nan 8.290 nan 0.000 0.490 145 A N 0.283 123.118 122.820 0.025 0.000 2.072 145 A HA 0.213 4.533 4.320 0.000 0.000 0.216 145 A C 1.969 179.579 177.584 0.043 0.000 1.156 145 A CA 1.861 53.900 52.037 0.004 0.000 0.701 145 A CB -0.498 18.491 19.000 -0.017 0.000 0.816 145 A HN 1.179 nan 8.150 nan 0.000 0.458 146 H N -1.069 117.969 119.070 -0.052 0.000 2.495 146 H HA 0.120 4.676 4.556 0.000 0.000 0.287 146 H C 1.717 177.044 175.328 -0.003 0.000 1.033 146 H CA 1.162 57.187 56.048 -0.038 0.000 1.307 146 H CB -0.523 29.204 29.762 -0.058 0.000 1.401 146 H HN 0.462 nan 8.280 nan 0.000 0.555 147 I N 0.630 120.918 120.570 -0.471 0.000 2.852 147 I HA 0.010 4.181 4.170 0.000 0.000 0.264 147 I C 2.430 178.481 176.117 -0.111 0.000 1.179 147 I CA 0.728 61.848 61.300 -0.299 0.000 1.480 147 I CB -0.148 37.641 38.000 -0.352 0.000 1.111 147 I HN 0.298 nan 8.210 nan 0.000 0.441 148 A N 0.045 122.810 122.820 -0.092 0.000 1.930 148 A HA -0.119 4.201 4.320 0.000 0.000 0.215 148 A C 1.995 179.563 177.584 -0.027 0.000 1.176 148 A CA 1.037 53.036 52.037 -0.063 0.000 0.632 148 A CB -0.379 18.593 19.000 -0.046 0.000 0.819 148 A HN 0.442 nan 8.150 nan 0.000 0.445 149 E N -1.888 118.317 120.200 0.007 0.000 2.482 149 E HA -0.078 4.273 4.350 0.000 0.000 0.196 149 E C 1.160 177.820 176.600 0.101 0.000 1.047 149 E CA 0.367 56.789 56.400 0.037 0.000 0.869 149 E CB -0.048 29.675 29.700 0.039 0.000 0.836 149 E HN 0.737 nan 8.360 nan 0.000 0.520 150 Y N 0.695 120.947 120.300 -0.079 0.000 2.503 150 Y HA 0.047 4.597 4.550 0.000 0.000 0.277 150 Y C 1.574 177.419 175.900 -0.093 0.000 1.102 150 Y CA 0.380 58.434 58.100 -0.077 0.000 1.261 150 Y CB 0.556 38.961 38.460 -0.092 0.000 1.096 150 Y HN -0.088 nan 8.280 nan 0.000 0.546 151 D N -0.080 120.268 120.400 -0.088 0.000 2.349 151 D HA -0.090 4.550 4.640 0.000 0.000 0.215 151 D C 1.263 177.490 176.300 -0.123 0.000 1.016 151 D CA 0.365 54.256 54.000 -0.183 0.000 0.870 151 D CB 0.382 41.063 40.800 -0.198 0.000 0.917 151 D HN 0.362 nan 8.370 nan 0.000 0.524 152 E N 0.307 120.467 120.200 -0.067 0.000 2.230 152 E HA -0.022 4.328 4.350 0.000 0.000 0.192 152 E C 0.505 177.077 176.600 -0.048 0.000 0.987 152 E CA 0.537 56.909 56.400 -0.046 0.000 0.841 152 E CB 0.147 29.836 29.700 -0.018 0.000 0.783 152 E HN 0.198 nan 8.360 nan 0.000 0.481 153 Q N 0.583 120.350 119.800 -0.055 0.000 3.122 153 Q HA 0.116 4.457 4.340 0.000 0.000 0.360 153 Q C 0.238 176.164 176.000 -0.124 0.000 1.300 153 Q CA -0.466 55.303 55.803 -0.058 0.000 0.982 153 Q CB 0.489 29.221 28.738 -0.010 0.000 1.534 153 Q HN 0.190 nan 8.270 nan 0.000 0.474 154 L N 0.816 121.973 121.223 -0.109 0.000 1.851 154 L HA -0.157 4.183 4.340 0.000 0.000 0.228 154 L C 1.625 178.434 176.870 -0.102 0.000 1.095 154 L CA 2.314 57.082 54.840 -0.121 0.000 1.147 154 L CB -0.292 41.709 42.059 -0.097 0.000 1.019 154 L HN 0.689 nan 8.230 nan 0.000 0.580 155 E N -1.796 118.361 120.200 -0.073 0.000 4.540 155 E HA -0.296 4.054 4.350 0.000 0.000 0.175 155 E C -0.154 176.411 176.600 -0.057 0.000 1.236 155 E CA 1.742 58.108 56.400 -0.056 0.000 2.396 155 E CB -1.036 28.635 29.700 -0.049 0.000 1.797 155 E HN 0.671 nan 8.360 nan 0.000 0.437 156 E N 1.022 121.178 120.200 -0.073 0.000 2.210 156 E HA 0.430 4.780 4.350 0.000 0.000 0.266 156 E C -2.634 173.910 176.600 -0.092 0.000 0.883 156 E CA -1.991 54.369 56.400 -0.068 0.000 0.761 156 E CB 2.036 31.700 29.700 -0.060 0.000 1.156 156 E HN 0.027 nan 8.360 nan 0.000 0.412 157 P HA -0.032 nan 4.420 nan 0.000 0.269 157 P C 0.129 177.374 177.300 -0.091 0.000 1.209 157 P CA -0.229 62.822 63.100 -0.081 0.000 0.776 157 P CB 0.677 32.356 31.700 -0.035 0.000 0.876 158 L N 3.230 124.363 121.223 -0.149 0.000 2.068 158 L HA 0.072 4.412 4.340 0.000 0.000 0.204 158 L C 0.270 177.183 176.870 0.071 0.000 1.076 158 L CA 1.656 56.405 54.840 -0.151 0.000 0.753 158 L CB -0.666 41.190 42.059 -0.340 0.000 0.910 158 L HN 0.222 nan 8.230 nan 0.000 0.439 159 Y N -0.318 119.966 120.300 -0.027 0.000 2.308 159 Y HA 0.264 4.814 4.550 0.000 0.000 0.329 159 Y C 1.641 177.536 175.900 -0.009 0.000 1.111 159 Y CA -0.552 57.545 58.100 -0.006 0.000 1.179 159 Y CB 1.220 39.700 38.460 0.034 0.000 1.201 159 Y HN 0.038 nan 8.280 nan 0.000 0.483 160 S N 2.337 118.122 115.700 0.141 0.000 2.327 160 S HA 0.090 4.560 4.470 0.000 0.000 0.213 160 S C 1.039 175.670 174.600 0.051 0.000 1.032 160 S CA 0.615 58.853 58.200 0.064 0.000 0.960 160 S CB -0.559 62.658 63.200 0.028 0.000 0.900 160 S HN 0.910 nan 8.310 nan 0.000 0.469 161 G N 1.268 110.079 108.800 0.020 0.000 2.398 161 G HA2 0.274 4.234 3.960 0.000 0.000 0.246 161 G HA3 0.274 4.234 3.960 0.000 0.000 0.246 161 G C -0.904 174.033 174.900 0.061 0.000 1.289 161 G CA -0.333 44.773 45.100 0.010 0.000 0.869 161 G HN 0.499 nan 8.290 nan 0.000 0.543 162 D N 1.141 121.579 120.400 0.064 0.000 2.363 162 D HA 0.191 4.831 4.640 0.000 0.000 0.263 162 D C 0.414 176.808 176.300 0.156 0.000 1.258 162 D CA -0.017 54.040 54.000 0.094 0.000 0.907 162 D CB 0.317 41.147 40.800 0.050 0.000 1.107 162 D HN 0.192 nan 8.370 nan 0.000 0.495 163 F N 3.278 123.237 119.950 0.014 0.000 2.532 163 F HA 0.229 4.757 4.527 0.000 0.000 0.276 163 F C -0.509 175.308 175.800 0.029 0.000 0.911 163 F CA 0.284 58.286 58.000 0.003 0.000 1.196 163 F CB 0.203 39.206 39.000 0.005 0.000 1.087 163 F HN 0.444 nan 8.300 nan 0.000 0.775 164 D N -0.838 119.508 120.400 -0.090 0.000 2.865 164 D HA 0.458 5.098 4.640 0.000 0.000 0.343 164 D C 0.061 176.316 176.300 -0.075 0.000 1.372 164 D CA 0.032 53.911 54.000 -0.202 0.000 0.862 164 D CB 0.538 41.072 40.800 -0.443 0.000 1.425 164 D HN 0.178 nan 8.370 nan 0.000 0.501 165 A N -0.255 122.502 122.820 -0.105 0.000 1.941 165 A HA 0.592 4.913 4.320 0.000 0.000 0.214 165 A C 1.804 179.320 177.584 -0.114 0.000 1.368 165 A CA 1.211 53.197 52.037 -0.085 0.000 0.651 165 A CB -0.984 17.972 19.000 -0.074 0.000 1.064 165 A HN 0.860 nan 8.150 nan 0.000 0.492 166 A N -0.328 122.422 122.820 -0.117 0.000 2.278 166 A HA 0.410 4.730 4.320 0.000 0.000 0.212 166 A C -0.373 177.135 177.584 -0.126 0.000 1.213 166 A CA 0.396 52.363 52.037 -0.117 0.000 0.840 166 A CB -0.444 18.502 19.000 -0.089 0.000 0.866 166 A HN 0.496 nan 8.150 nan 0.000 0.489 167 D N -1.701 118.612 120.400 -0.144 0.000 10.741 167 D HA -0.136 4.504 4.640 0.000 0.000 0.335 167 D C -0.799 175.463 176.300 -0.065 0.000 3.086 167 D CA 1.052 54.991 54.000 -0.102 0.000 2.694 167 D CB -0.407 40.319 40.800 -0.122 0.000 1.174 167 D HN 0.299 nan 8.370 nan 0.000 0.923 168 L N 3.440 124.653 121.223 -0.017 0.000 2.337 168 L HA 0.310 4.650 4.340 0.000 0.000 0.269 168 L C -1.529 175.436 176.870 0.159 0.000 1.018 168 L CA -1.528 53.328 54.840 0.027 0.000 0.876 168 L CB 1.664 43.692 42.059 -0.052 0.000 1.236 168 L HN 0.163 nan 8.230 nan 0.000 0.436 169 P HA 0.024 nan 4.420 nan 0.000 0.249 169 P C 0.689 178.105 177.300 0.194 0.000 1.229 169 P CA 0.335 63.516 63.100 0.135 0.000 0.788 169 P CB 0.433 32.148 31.700 0.024 0.000 1.072 170 E N -1.997 118.303 120.200 0.166 0.000 2.427 170 E HA -0.129 4.221 4.350 0.000 0.000 0.196 170 E C 1.552 178.286 176.600 0.223 0.000 1.028 170 E CA 0.600 57.093 56.400 0.156 0.000 0.864 170 E CB -0.661 29.083 29.700 0.073 0.000 0.813 170 E HN 0.462 nan 8.360 nan 0.000 0.514 171 H N -1.460 117.743 119.070 0.222 0.000 2.462 171 H HA -0.055 4.501 4.556 0.000 0.000 0.292 171 H C 1.579 177.180 175.328 0.456 0.000 1.049 171 H CA 0.883 57.100 56.048 0.282 0.000 1.334 171 H CB 0.107 30.003 29.762 0.223 0.000 1.404 171 H HN 0.233 nan 8.280 nan 0.000 0.544 172 F N 1.356 121.583 119.950 0.461 0.000 2.102 172 F HA -0.210 4.317 4.527 0.000 0.000 0.298 172 F C 1.858 177.774 175.800 0.193 0.000 1.105 172 F CA 1.718 59.919 58.000 0.335 0.000 1.239 172 F CB -0.155 38.920 39.000 0.125 0.000 0.991 172 F HN 0.181 nan 8.300 nan 0.000 0.474 173 D N 0.197 120.760 120.400 0.272 0.000 2.178 173 D HA -0.174 4.466 4.640 0.000 0.000 0.202 173 D C 1.980 178.329 176.300 0.082 0.000 0.974 173 D CA 1.454 55.534 54.000 0.135 0.000 0.841 173 D CB -0.387 40.527 40.800 0.191 0.000 0.953 173 D HN 0.547 nan 8.370 nan 0.000 0.478 174 E N -0.037 120.241 120.200 0.129 0.000 2.208 174 E HA -0.098 4.252 4.350 0.000 0.000 0.193 174 E C 1.895 178.567 176.600 0.121 0.000 0.988 174 E CA 0.198 56.657 56.400 0.099 0.000 0.828 174 E CB 0.178 29.907 29.700 0.048 0.000 0.763 174 E HN 0.095 nan 8.360 nan 0.000 0.478 175 L N 0.401 121.718 121.223 0.158 0.000 2.298 175 L HA 0.039 4.379 4.340 0.000 0.000 0.209 175 L C 2.226 179.071 176.870 -0.042 0.000 1.084 175 L CA 0.995 55.905 54.840 0.116 0.000 0.816 175 L CB -0.021 42.161 42.059 0.206 0.000 0.967 175 L HN -0.126 nan 8.230 nan 0.000 0.460 176 R N -0.540 119.870 120.500 -0.151 0.000 2.115 176 R HA -0.203 4.137 4.340 0.000 0.000 0.230 176 R C 2.053 178.329 176.300 -0.040 0.000 1.111 176 R CA 1.478 57.485 56.100 -0.155 0.000 0.976 176 R CB 0.067 30.204 30.300 -0.271 0.000 0.870 176 R HN 0.321 nan 8.270 nan 0.000 0.445 177 E N -0.320 119.875 120.200 -0.009 0.000 2.106 177 E HA -0.098 4.252 4.350 0.000 0.000 0.192 177 E C 1.489 178.098 176.600 0.016 0.000 0.984 177 E CA 2.059 58.470 56.400 0.019 0.000 0.806 177 E CB -0.056 29.665 29.700 0.036 0.000 0.750 177 E HN 0.278 nan 8.360 nan 0.000 0.458 178 T N 0.535 115.101 114.554 0.020 0.000 2.821 178 T HA -0.054 4.296 4.350 0.000 0.000 0.267 178 T C 1.788 176.479 174.700 -0.016 0.000 1.046 178 T CA 1.141 63.258 62.100 0.028 0.000 1.139 178 T CB -0.145 68.765 68.868 0.071 0.000 0.871 178 T HN 0.118 nan 8.240 nan 0.000 0.454 179 L N -0.142 121.045 121.223 -0.060 0.000 2.240 179 L HA 0.131 4.471 4.340 0.000 0.000 0.211 179 L C 2.164 178.993 176.870 -0.068 0.000 1.106 179 L CA 0.356 55.128 54.840 -0.113 0.000 0.793 179 L CB -0.334 41.629 42.059 -0.161 0.000 0.927 179 L HN 0.171 nan 8.230 nan 0.000 0.446 180 L N -0.278 120.926 121.223 -0.032 0.000 2.291 180 L HA -0.064 4.276 4.340 0.000 0.000 0.214 180 L C 0.757 177.621 176.870 -0.010 0.000 1.120 180 L CA 0.997 55.828 54.840 -0.014 0.000 0.799 180 L CB -0.404 41.659 42.059 0.006 0.000 0.925 180 L HN 0.150 nan 8.230 nan 0.000 0.446 181 D N -1.475 118.921 120.400 -0.007 0.000 2.390 181 D HA 0.164 4.804 4.640 0.000 0.000 0.249 181 D C 1.429 177.728 176.300 -0.002 0.000 1.144 181 D CA 0.647 54.648 54.000 0.002 0.000 0.880 181 D CB 1.366 42.174 40.800 0.013 0.000 1.182 181 D HN 0.131 nan 8.370 nan 0.000 0.451 182 G N 2.864 111.665 108.800 0.002 0.000 2.572 182 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 182 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 182 G C 1.042 175.948 174.900 0.009 0.000 1.133 182 G CA 0.111 45.212 45.100 0.001 0.000 0.791 182 G HN 0.576 nan 8.290 nan 0.000 0.538 183 D N 0.236 120.647 120.400 0.017 0.000 2.144 183 D HA -0.057 4.583 4.640 0.000 0.000 0.200 183 D C 1.360 177.683 176.300 0.038 0.000 0.978 183 D CA 0.032 54.047 54.000 0.026 0.000 0.833 183 D CB 0.308 41.126 40.800 0.028 0.000 0.961 183 D HN 0.280 nan 8.370 nan 0.000 0.470 184 I N 2.131 122.727 120.570 0.044 0.000 3.076 184 I HA -0.203 3.967 4.170 0.000 0.000 0.321 184 I C 0.022 176.196 176.117 0.095 0.000 1.216 184 I CA 0.540 61.886 61.300 0.077 0.000 1.460 184 I CB 0.429 38.457 38.000 0.048 0.000 1.313 184 I HN -0.083 nan 8.210 nan 0.000 0.546 185 E N 7.953 128.242 120.200 0.149 0.000 2.003 185 E HA 0.232 4.582 4.350 0.000 0.000 0.279 185 E C -0.426 176.308 176.600 0.223 0.000 1.132 185 E CA -0.259 56.224 56.400 0.138 0.000 0.888 185 E CB 0.602 30.362 29.700 0.100 0.000 1.056 185 E HN 0.485 nan 8.360 nan 0.000 0.399 186 L N 0.000 121.308 121.223 0.142 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.925 54.840 0.142 0.000 0.813 186 L CB 0.000 42.086 42.059 0.046 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502