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 3g6e_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 0.000 177.383 177.584 -0.336 0.000 1.274 1 A CA 0.000 51.806 52.037 -0.385 0.000 0.836 1 A CB 0.000 18.584 19.000 -0.694 0.000 0.831 2 T N 0.151 114.438 114.554 -0.445 0.000 2.896 2 T HA 0.450 4.800 4.350 0.000 0.000 0.263 2 T C 1.007 175.674 174.700 -0.054 0.000 1.050 2 T CA 1.619 63.604 62.100 -0.192 0.000 1.140 2 T CB 0.063 68.859 68.868 -0.119 0.000 0.877 2 T HN 1.488 nan 8.240 nan 0.000 0.457 3 G N 0.325 109.132 108.800 0.011 0.000 2.490 3 G HA2 0.431 4.391 3.960 0.000 0.000 0.308 3 G HA3 0.431 4.391 3.960 0.000 0.000 0.308 3 G C -2.358 172.588 174.900 0.078 0.000 1.286 3 G CA -0.751 44.374 45.100 0.041 0.000 0.825 3 G HN -0.169 nan 8.290 nan 0.000 0.479 4 P HA 0.048 nan 4.420 nan 0.000 0.217 4 P C 1.679 179.017 177.300 0.063 0.000 1.150 4 P CA 0.797 63.929 63.100 0.053 0.000 0.832 4 P CB 0.180 31.899 31.700 0.032 0.000 0.787 5 R N -2.569 117.973 120.500 0.069 0.000 2.275 5 R HA 0.025 4.365 4.340 0.000 0.000 0.199 5 R C 0.536 176.871 176.300 0.057 0.000 0.989 5 R CA -0.146 55.985 56.100 0.051 0.000 1.016 5 R CB -0.459 29.864 30.300 0.038 0.000 0.918 5 R HN 0.241 nan 8.270 nan 0.000 0.473 6 Y N 2.292 122.591 120.300 -0.002 0.000 2.620 6 Y HA -0.077 4.473 4.550 0.000 0.000 0.330 6 Y C 0.174 176.072 175.900 -0.003 0.000 1.186 6 Y CA -0.007 58.092 58.100 -0.002 0.000 1.467 6 Y CB 0.411 38.871 38.460 -0.001 0.000 1.262 6 Y HN -0.278 nan 8.280 nan 0.000 0.550 7 K N 5.163 125.230 120.400 -0.555 0.000 2.334 7 K HA 0.453 4.773 4.320 0.000 0.000 0.265 7 K C -1.936 174.447 176.600 -0.361 0.000 1.039 7 K CA -0.481 55.608 56.287 -0.330 0.000 0.920 7 K CB 0.489 32.834 32.500 -0.258 0.000 1.160 7 K HN 0.434 nan 8.250 nan 0.000 0.451 8 V N 7.204 127.087 119.914 -0.052 0.000 2.461 8 V HA 0.323 4.443 4.120 0.000 0.000 0.275 8 V C -1.786 174.311 176.094 0.004 0.000 1.047 8 V CA -1.653 60.692 62.300 0.075 0.000 0.955 8 V CB 0.878 32.791 31.823 0.151 0.000 0.988 8 V HN 0.829 nan 8.190 nan 0.000 0.471 9 P HA 0.144 nan 4.420 nan 0.000 0.272 9 P C 0.098 177.396 177.300 -0.003 0.000 1.248 9 P CA -0.263 62.834 63.100 -0.005 0.000 0.799 9 P CB 0.374 32.089 31.700 0.026 0.000 0.997 10 M N 0.692 120.271 119.600 -0.034 0.000 2.245 10 M HA 0.046 4.526 4.480 0.000 0.000 0.330 10 M C 1.974 178.305 176.300 0.052 0.000 1.098 10 M CA 0.384 55.658 55.300 -0.044 0.000 1.172 10 M CB 0.245 32.720 32.600 -0.208 0.000 1.467 10 M HN 0.351 nan 8.290 nan 0.000 0.454 11 R N 1.322 121.859 120.500 0.062 0.000 2.096 11 R HA -0.149 4.191 4.340 0.000 0.000 0.240 11 R C 1.653 178.021 176.300 0.113 0.000 1.139 11 R CA 1.890 58.037 56.100 0.079 0.000 0.952 11 R CB 0.009 30.346 30.300 0.062 0.000 0.854 11 R HN 0.591 nan 8.270 nan 0.000 0.436 12 R N -0.448 120.163 120.500 0.185 0.000 2.323 12 R HA -0.064 4.276 4.340 0.000 0.000 0.198 12 R C 1.928 178.340 176.300 0.186 0.000 0.988 12 R CA 0.532 56.732 56.100 0.168 0.000 1.041 12 R CB 0.048 30.425 30.300 0.128 0.000 0.926 12 R HN 0.040 nan 8.270 nan 0.000 0.476 13 R N 0.631 121.277 120.500 0.244 0.000 2.175 13 R HA 0.105 4.445 4.340 0.000 0.000 0.202 13 R C 1.878 178.245 176.300 0.111 0.000 1.018 13 R CA 0.840 57.059 56.100 0.199 0.000 1.029 13 R CB -0.078 30.354 30.300 0.220 0.000 0.959 13 R HN -0.079 nan 8.270 nan 0.000 0.480 14 R N 0.452 121.009 120.500 0.095 0.000 2.092 14 R HA -0.040 4.300 4.340 0.000 0.000 0.231 14 R C 1.229 177.564 176.300 0.059 0.000 1.119 14 R CA 1.818 57.960 56.100 0.070 0.000 0.970 14 R CB 0.025 30.364 30.300 0.065 0.000 0.864 14 R HN 0.325 nan 8.270 nan 0.000 0.440 15 E N -0.538 119.697 120.200 0.059 0.000 2.481 15 E HA 0.040 4.390 4.350 0.000 0.000 0.195 15 E C 0.241 176.862 176.600 0.035 0.000 1.047 15 E CA 0.415 56.840 56.400 0.042 0.000 0.867 15 E CB 0.371 30.093 29.700 0.037 0.000 0.858 15 E HN 0.391 nan 8.360 nan 0.000 0.513 16 A N 1.318 124.164 122.820 0.043 0.000 2.739 16 A HA -0.293 4.027 4.320 0.000 0.000 0.296 16 A C 1.084 178.676 177.584 0.014 0.000 1.488 16 A CA 1.124 53.181 52.037 0.033 0.000 0.746 16 A CB -1.746 17.270 19.000 0.027 0.000 1.047 16 A HN 0.344 nan 8.150 nan 0.000 0.477 17 R N -1.257 119.246 120.500 0.005 0.000 2.257 17 R HA 0.121 4.461 4.340 0.000 0.000 0.195 17 R C -0.086 176.171 176.300 -0.071 0.000 0.921 17 R CA 1.103 57.189 56.100 -0.024 0.000 1.069 17 R CB 0.528 30.817 30.300 -0.018 0.000 1.115 17 R HN 0.515 nan 8.270 nan 0.000 0.571 18 T N 0.815 115.301 114.554 -0.114 0.000 2.812 18 T HA 0.118 4.468 4.350 0.000 0.000 0.282 18 T C -1.155 173.407 174.700 -0.230 0.000 0.990 18 T CA -0.653 61.286 62.100 -0.268 0.000 0.960 18 T CB 2.396 70.910 68.868 -0.590 0.000 0.948 18 T HN -0.073 nan 8.240 nan 0.000 0.438 19 D N 2.156 122.462 120.400 -0.157 0.000 2.441 19 D HA 0.128 4.768 4.640 0.000 0.000 0.221 19 D C 0.245 176.522 176.300 -0.039 0.000 1.156 19 D CA -0.268 53.718 54.000 -0.024 0.000 0.896 19 D CB 0.420 41.224 40.800 0.005 0.000 1.028 19 D HN 0.563 nan 8.370 nan 0.000 0.509 20 Y N 1.843 122.180 120.300 0.062 0.000 2.333 20 Y HA -0.160 4.390 4.550 0.000 0.000 0.290 20 Y C 2.380 178.263 175.900 -0.029 0.000 1.144 20 Y CA 0.952 59.059 58.100 0.012 0.000 1.228 20 Y CB 0.147 38.598 38.460 -0.015 0.000 0.985 20 Y HN 0.612 nan 8.280 nan 0.000 0.542 21 H N -0.908 118.247 119.070 0.142 0.000 2.403 21 H HA -0.141 4.415 4.556 0.000 0.000 0.298 21 H C 2.000 177.359 175.328 0.052 0.000 1.059 21 H CA 1.451 57.549 56.048 0.084 0.000 1.363 21 H CB 0.075 29.873 29.762 0.061 0.000 1.410 21 H HN 0.430 nan 8.280 nan 0.000 0.528 22 Q N 1.091 120.978 119.800 0.145 0.000 2.172 22 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 22 Q C 2.392 178.414 176.000 0.037 0.000 0.964 22 Q CA 0.570 56.417 55.803 0.074 0.000 0.855 22 Q CB 0.242 29.008 28.738 0.047 0.000 0.918 22 Q HN 0.259 nan 8.270 nan 0.000 0.444 23 R N -0.002 120.508 120.500 0.017 0.000 2.081 23 R HA -0.164 4.176 4.340 0.000 0.000 0.235 23 R C 2.253 178.564 176.300 0.018 0.000 1.131 23 R CA 1.161 57.256 56.100 -0.009 0.000 0.960 23 R CB -0.208 30.055 30.300 -0.062 0.000 0.856 23 R HN 0.285 nan 8.270 nan 0.000 0.436 24 L N 1.031 122.273 121.223 0.030 0.000 2.027 24 L HA -0.087 4.253 4.340 0.000 0.000 0.206 24 L C 2.078 178.960 176.870 0.020 0.000 1.074 24 L CA 1.777 56.628 54.840 0.019 0.000 0.745 24 L CB -0.355 41.700 42.059 -0.006 0.000 0.898 24 L HN 0.048 nan 8.230 nan 0.000 0.433 25 R N -1.313 119.205 120.500 0.029 0.000 2.152 25 R HA -0.122 4.218 4.340 0.000 0.000 0.232 25 R C 1.995 178.310 176.300 0.025 0.000 1.117 25 R CA 1.026 57.144 56.100 0.030 0.000 0.981 25 R CB -0.346 29.979 30.300 0.042 0.000 0.870 25 R HN 0.259 nan 8.270 nan 0.000 0.451 26 L N 0.173 121.409 121.223 0.022 0.000 2.068 26 L HA -0.024 4.316 4.340 0.000 0.000 0.204 26 L C 1.800 178.678 176.870 0.014 0.000 1.076 26 L CA 1.579 56.429 54.840 0.018 0.000 0.753 26 L CB -0.501 41.564 42.059 0.011 0.000 0.910 26 L HN 0.178 nan 8.230 nan 0.000 0.439 27 L N -1.043 120.188 121.223 0.012 0.000 2.465 27 L HA -0.164 4.176 4.340 0.000 0.000 0.224 27 L C 2.197 179.073 176.870 0.010 0.000 1.145 27 L CA 0.561 55.407 54.840 0.011 0.000 0.834 27 L CB -0.390 41.676 42.059 0.012 0.000 0.944 27 L HN 0.243 nan 8.230 nan 0.000 0.451 28 K N -0.076 120.331 120.400 0.012 0.000 2.283 28 K HA -0.107 4.213 4.320 0.000 0.000 0.202 28 K C 2.309 178.914 176.600 0.009 0.000 1.048 28 K CA 1.372 57.665 56.287 0.010 0.000 0.948 28 K CB 0.024 32.531 32.500 0.012 0.000 0.742 28 K HN 0.378 nan 8.250 nan 0.000 0.458 29 S N -0.697 115.009 115.700 0.010 0.000 2.406 29 S HA -0.027 4.443 4.470 0.000 0.000 0.228 29 S C 1.733 176.337 174.600 0.007 0.000 1.020 29 S CA 0.930 59.135 58.200 0.009 0.000 0.965 29 S CB -0.163 63.044 63.200 0.011 0.000 0.798 29 S HN 0.435 nan 8.310 nan 0.000 0.488 30 G N 1.058 109.862 108.800 0.007 0.000 2.225 30 G HA2 -0.258 3.702 3.960 0.000 0.000 0.254 30 G HA3 -0.258 3.702 3.960 0.000 0.000 0.254 30 G C 0.026 174.929 174.900 0.005 0.000 0.988 30 G CA 0.320 45.423 45.100 0.005 0.000 0.625 30 G HN 0.616 nan 8.290 nan 0.000 0.527 31 K N 1.115 121.519 120.400 0.006 0.000 2.118 31 K HA 0.494 4.814 4.320 0.000 0.000 0.264 31 K C -2.427 174.176 176.600 0.006 0.000 1.000 31 K CA -1.773 54.518 56.287 0.007 0.000 0.929 31 K CB 0.873 33.379 32.500 0.009 0.000 1.021 31 K HN 0.024 nan 8.250 nan 0.000 0.463 32 P HA 0.089 nan 4.420 nan 0.000 0.272 32 P C -0.867 176.436 177.300 0.004 0.000 1.223 32 P CA -0.092 63.009 63.100 0.003 0.000 0.784 32 P CB 0.587 32.287 31.700 0.000 0.000 0.923 33 R N 1.594 122.095 120.500 0.002 0.000 2.357 33 R HA 0.357 4.697 4.340 0.000 0.000 0.296 33 R C -0.356 175.945 176.300 0.001 0.000 1.052 33 R CA -0.859 55.242 56.100 0.003 0.000 0.988 33 R CB 0.381 30.680 30.300 -0.002 0.000 1.025 33 R HN 0.361 nan 8.270 nan 0.000 0.469 34 L N 4.643 125.870 121.223 0.007 0.000 2.315 34 L HA 0.193 4.533 4.340 0.000 0.000 0.278 34 L C -0.811 176.061 176.870 0.003 0.000 1.088 34 L CA -0.263 54.580 54.840 0.004 0.000 0.899 34 L CB 1.050 43.116 42.059 0.011 0.000 1.277 34 L HN 0.317 nan 8.230 nan 0.000 0.431 35 V N 5.314 125.225 119.914 -0.005 0.000 2.403 35 V HA 0.352 4.472 4.120 0.000 0.000 0.265 35 V C 0.895 176.984 176.094 -0.007 0.000 1.034 35 V CA 0.127 62.421 62.300 -0.010 0.000 1.036 35 V CB 0.240 32.053 31.823 -0.016 0.000 1.032 35 V HN 0.862 nan 8.190 nan 0.000 0.478 36 A N 7.720 130.534 122.820 -0.010 0.000 2.341 36 A HA 0.721 5.041 4.320 0.000 0.000 0.326 36 A C 0.069 177.643 177.584 -0.016 0.000 1.402 36 A CA -0.675 51.355 52.037 -0.011 0.000 0.957 36 A CB 0.153 19.143 19.000 -0.016 0.000 1.151 36 A HN 0.645 nan 8.150 nan 0.000 0.533 37 R N 1.748 122.249 120.500 0.001 0.000 2.778 37 R HA 0.612 4.952 4.340 0.000 0.000 0.277 37 R C -0.566 175.750 176.300 0.028 0.000 0.977 37 R CA -0.429 55.674 56.100 0.006 0.000 0.950 37 R CB 1.886 32.191 30.300 0.009 0.000 1.165 37 R HN 0.736 nan 8.270 nan 0.000 0.474 38 K N -0.008 120.406 120.400 0.024 0.000 2.352 38 K HA 0.592 4.912 4.320 0.000 0.000 0.240 38 K C -0.430 176.204 176.600 0.056 0.000 1.017 38 K CA -0.675 55.635 56.287 0.038 0.000 0.851 38 K CB 2.240 34.748 32.500 0.014 0.000 1.261 38 K HN 0.475 nan 8.250 nan 0.000 0.451 39 S N -0.647 115.095 115.700 0.070 0.000 2.638 39 S HA 0.240 4.711 4.470 0.000 0.000 0.274 39 S C 0.039 174.668 174.600 0.049 0.000 1.157 39 S CA -0.714 57.533 58.200 0.078 0.000 0.826 39 S CB 1.142 64.430 63.200 0.146 0.000 1.139 39 S HN 0.648 nan 8.310 nan 0.000 0.474 40 N N 1.317 120.040 118.700 0.038 0.000 2.120 40 N HA -0.007 4.733 4.740 0.000 0.000 0.188 40 N C 1.055 176.554 175.510 -0.018 0.000 1.024 40 N CA 1.314 54.372 53.050 0.014 0.000 0.852 40 N CB -0.128 38.368 38.487 0.014 0.000 1.003 40 N HN 0.527 nan 8.380 nan 0.000 0.424 41 K N -1.078 119.297 120.400 -0.041 0.000 2.335 41 K HA 0.127 4.447 4.320 0.000 0.000 0.195 41 K C 0.347 176.727 176.600 -0.366 0.000 1.058 41 K CA 0.334 56.507 56.287 -0.190 0.000 0.988 41 K CB 0.542 32.911 32.500 -0.218 0.000 0.880 41 K HN 0.207 nan 8.250 nan 0.000 0.513 42 H N -0.722 118.337 119.070 -0.018 0.000 2.812 42 H HA 0.454 5.010 4.556 0.000 0.000 0.355 42 H C -0.976 174.325 175.328 -0.045 0.000 1.207 42 H CA -0.775 55.219 56.048 -0.089 0.000 1.217 42 H CB 2.071 31.711 29.762 -0.204 0.000 1.874 42 H HN -0.303 nan 8.280 nan 0.000 0.581 43 V N 1.431 121.384 119.914 0.065 0.000 2.623 43 V HA 0.281 4.402 4.120 0.000 0.000 0.304 43 V C -0.271 175.886 176.094 0.106 0.000 1.054 43 V CA -0.697 61.642 62.300 0.065 0.000 0.882 43 V CB 2.531 34.370 31.823 0.027 0.000 1.002 43 V HN 0.599 nan 8.190 nan 0.000 0.424 44 R N 3.398 123.989 120.500 0.152 0.000 2.664 44 R HA 0.891 5.231 4.340 0.000 0.000 0.286 44 R C -0.753 175.587 176.300 0.066 0.000 0.967 44 R CA -0.087 56.114 56.100 0.168 0.000 0.933 44 R CB 1.966 32.357 30.300 0.152 0.000 1.146 44 R HN 0.888 nan 8.270 nan 0.000 0.468 45 A N 3.795 126.642 122.820 0.045 0.000 2.530 45 A HA 0.375 4.695 4.320 0.000 0.000 0.279 45 A C -1.423 176.163 177.584 0.002 0.000 1.109 45 A CA -0.703 51.340 52.037 0.011 0.000 0.763 45 A CB 1.266 20.262 19.000 -0.007 0.000 1.257 45 A HN 0.728 nan 8.150 nan 0.000 0.424 46 Q N 1.287 121.084 119.800 -0.004 0.000 2.348 46 Q HA 0.608 4.948 4.340 0.000 0.000 0.271 46 Q C -1.097 174.896 176.000 -0.011 0.000 1.067 46 Q CA -0.926 54.872 55.803 -0.009 0.000 0.839 46 Q CB 2.526 31.256 28.738 -0.013 0.000 1.354 46 Q HN 0.533 nan 8.270 nan 0.000 0.447 47 L N 2.756 123.972 121.223 -0.012 0.000 2.313 47 L HA 0.411 4.751 4.340 0.000 0.000 0.273 47 L C -1.046 175.818 176.870 -0.009 0.000 1.028 47 L CA -0.326 54.508 54.840 -0.010 0.000 0.871 47 L CB 1.191 43.243 42.059 -0.012 0.000 1.242 47 L HN 0.452 nan 8.230 nan 0.000 0.434 48 V N 2.648 122.557 119.914 -0.009 0.000 2.439 48 V HA 0.507 4.628 4.120 0.000 0.000 0.282 48 V C 0.602 176.693 176.094 -0.006 0.000 1.039 48 V CA -0.268 62.027 62.300 -0.009 0.000 0.913 48 V CB 1.913 33.728 31.823 -0.012 0.000 0.983 48 V HN 0.702 nan 8.190 nan 0.000 0.460 49 T N 4.065 118.617 114.554 -0.005 0.000 2.949 49 T HA 0.630 4.980 4.350 0.000 0.000 0.287 49 T C -0.864 173.836 174.700 -0.001 0.000 1.034 49 T CA -0.484 61.615 62.100 -0.002 0.000 1.018 49 T CB 1.391 70.258 68.868 -0.002 0.000 1.135 49 T HN 0.366 nan 8.240 nan 0.000 0.532 50 L N 2.183 123.407 121.223 0.001 0.000 2.305 50 L HA 0.699 5.039 4.340 0.000 0.000 0.281 50 L C 0.481 177.353 176.870 0.003 0.000 1.085 50 L CA 0.390 55.232 54.840 0.004 0.000 0.813 50 L CB 0.683 42.746 42.059 0.006 0.000 1.157 50 L HN 0.756 nan 8.230 nan 0.000 0.436 51 G N 3.779 112.581 108.800 0.004 0.000 2.569 51 G HA2 0.557 4.517 3.960 0.000 0.000 0.300 51 G HA3 0.557 4.517 3.960 0.000 0.000 0.300 51 G C -2.225 172.678 174.900 0.005 0.000 1.269 51 G CA -0.903 44.199 45.100 0.004 0.000 0.959 51 G HN 0.515 nan 8.290 nan 0.000 0.478 52 P HA -0.046 nan 4.420 nan 0.000 0.217 52 P C 1.095 178.399 177.300 0.006 0.000 1.150 52 P CA 0.960 64.063 63.100 0.004 0.000 0.832 52 P CB 0.366 32.067 31.700 0.003 0.000 0.787 53 N N -1.300 117.403 118.700 0.005 0.000 2.205 53 N HA 0.238 4.978 4.740 0.000 0.000 0.201 53 N C 0.812 176.328 175.510 0.009 0.000 1.128 53 N CA 0.650 53.704 53.050 0.007 0.000 0.867 53 N CB 1.425 39.914 38.487 0.004 0.000 0.996 53 N HN 0.151 nan 8.380 nan 0.000 0.503 54 G N 0.257 109.063 108.800 0.010 0.000 2.356 54 G HA2 -0.078 3.882 3.960 0.000 0.000 0.300 54 G HA3 -0.078 3.882 3.960 0.000 0.000 0.300 54 G C -1.966 172.939 174.900 0.007 0.000 1.331 54 G CA -0.825 44.282 45.100 0.012 0.000 0.905 54 G HN -0.111 nan 8.290 nan 0.000 0.587 55 D N 0.698 121.101 120.400 0.005 0.000 2.443 55 D HA 0.392 5.032 4.640 0.000 0.000 0.239 55 D C -0.488 175.810 176.300 -0.004 0.000 1.136 55 D CA 0.579 54.579 54.000 -0.001 0.000 0.879 55 D CB 1.020 41.816 40.800 -0.006 0.000 1.195 55 D HN 0.240 nan 8.370 nan 0.000 0.443 56 D N 1.002 121.399 120.400 -0.004 0.000 2.344 56 D HA 0.195 4.835 4.640 0.000 0.000 0.239 56 D C -0.390 175.905 176.300 -0.007 0.000 1.064 56 D CA -0.305 53.691 54.000 -0.005 0.000 0.829 56 D CB 1.328 42.125 40.800 -0.004 0.000 1.129 56 D HN 0.016 nan 8.370 nan 0.000 0.506 57 T N 2.914 117.462 114.554 -0.010 0.000 2.743 57 T HA 0.148 4.498 4.350 0.000 0.000 0.293 57 T C 1.393 176.087 174.700 -0.009 0.000 0.945 57 T CA -0.389 61.704 62.100 -0.011 0.000 1.030 57 T CB 1.084 69.943 68.868 -0.015 0.000 0.912 57 T HN 0.090 nan 8.240 nan 0.000 0.483 58 L N 2.653 123.871 121.223 -0.008 0.000 2.298 58 L HA 0.471 4.811 4.340 0.000 0.000 0.209 58 L C 1.155 178.021 176.870 -0.007 0.000 1.084 58 L CA 0.723 55.559 54.840 -0.007 0.000 0.816 58 L CB -0.117 41.938 42.059 -0.006 0.000 0.967 58 L HN 0.782 nan 8.230 nan 0.000 0.460 59 A N -1.338 121.476 122.820 -0.009 0.000 2.480 59 A HA 0.645 4.965 4.320 0.000 0.000 0.289 59 A C -0.349 177.230 177.584 -0.009 0.000 1.044 59 A CA -0.221 51.811 52.037 -0.009 0.000 0.761 59 A CB 0.905 19.898 19.000 -0.012 0.000 1.289 59 A HN 0.048 nan 8.150 nan 0.000 0.401 60 S N 0.903 116.600 115.700 -0.005 0.000 2.726 60 S HA 0.986 5.456 4.470 0.000 0.000 0.308 60 S C -0.257 174.349 174.600 0.010 0.000 1.115 60 S CA -0.277 57.922 58.200 -0.002 0.000 0.965 60 S CB 2.058 65.253 63.200 -0.009 0.000 1.145 60 S HN 2.445 nan 8.310 nan 0.000 0.532 61 A N 0.827 123.661 122.820 0.024 0.000 2.518 61 A HA 0.567 4.887 4.320 0.000 0.000 0.295 61 A C -1.149 176.495 177.584 0.099 0.000 1.052 61 A CA -0.574 51.491 52.037 0.047 0.000 0.824 61 A CB 0.416 19.420 19.000 0.008 0.000 1.325 61 A HN 0.970 nan 8.150 nan 0.000 0.394 62 H N 1.581 120.641 119.070 -0.017 0.000 2.567 62 H HA 0.468 5.024 4.556 0.000 0.000 0.345 62 H C 1.285 176.612 175.328 -0.001 0.000 1.169 62 H CA 0.048 56.081 56.048 -0.026 0.000 1.227 62 H CB 1.990 31.709 29.762 -0.071 0.000 1.607 62 H HN 0.769 nan 8.280 nan 0.000 0.534 63 S N 0.994 116.532 115.700 -0.270 0.000 2.561 63 S HA -0.133 4.337 4.470 0.000 0.000 0.225 63 S C 1.774 176.344 174.600 -0.051 0.000 0.977 63 S CA 0.739 58.861 58.200 -0.130 0.000 0.926 63 S CB -0.228 62.939 63.200 -0.055 0.000 0.769 63 S HN 0.587 nan 8.310 nan 0.000 0.533 64 S N 2.578 118.155 115.700 -0.205 0.000 2.414 64 S HA -0.097 4.373 4.470 0.000 0.000 0.227 64 S C 1.102 175.728 174.600 0.044 0.000 1.022 64 S CA 0.685 58.855 58.200 -0.050 0.000 0.958 64 S CB -0.845 62.271 63.200 -0.141 0.000 0.797 64 S HN 0.766 nan 8.310 nan 0.000 0.493 65 D N 0.506 120.942 120.400 0.060 0.000 2.325 65 D HA 0.202 4.842 4.640 0.000 0.000 0.234 65 D C 1.241 177.629 176.300 0.147 0.000 1.122 65 D CA -0.207 53.842 54.000 0.081 0.000 0.850 65 D CB 0.083 40.938 40.800 0.091 0.000 0.921 65 D HN 0.315 nan 8.370 nan 0.000 0.513 66 L N 0.368 121.668 121.223 0.127 0.000 2.249 66 L HA 0.330 4.670 4.340 0.000 0.000 0.207 66 L C 2.193 179.210 176.870 0.246 0.000 1.090 66 L CA 0.832 55.768 54.840 0.160 0.000 0.802 66 L CB -0.523 41.489 42.059 -0.079 0.000 0.947 66 L HN 0.161 nan 8.230 nan 0.000 0.453 67 A N -1.043 121.896 122.820 0.198 0.000 2.070 67 A HA -0.225 4.095 4.320 0.000 0.000 0.220 67 A C 2.212 179.840 177.584 0.074 0.000 1.159 67 A CA 1.500 53.647 52.037 0.184 0.000 0.656 67 A CB -0.601 18.473 19.000 0.123 0.000 0.800 67 A HN 0.558 nan 8.150 nan 0.000 0.453 68 E N -1.465 118.703 120.200 -0.053 0.000 2.338 68 E HA -0.177 4.173 4.350 0.000 0.000 0.197 68 E C 0.691 177.014 176.600 -0.462 0.000 1.007 68 E CA 1.001 57.220 56.400 -0.302 0.000 0.849 68 E CB -0.076 29.331 29.700 -0.487 0.000 0.774 68 E HN 0.845 nan 8.360 nan 0.000 0.506 69 Y N -1.432 118.919 120.300 0.086 0.000 2.467 69 Y HA 0.325 4.875 4.550 0.000 0.000 0.250 69 Y C 0.996 176.980 175.900 0.140 0.000 1.155 69 Y CA 0.197 58.351 58.100 0.089 0.000 1.249 69 Y CB 1.796 40.293 38.460 0.062 0.000 1.146 69 Y HN 0.086 nan 8.280 nan 0.000 0.524 70 G N -0.277 108.689 108.800 0.276 0.000 2.468 70 G HA2 -0.204 3.756 3.960 0.000 0.000 0.143 70 G HA3 -0.204 3.756 3.960 0.000 0.000 0.143 70 G C -0.818 174.374 174.900 0.487 0.000 1.065 70 G CA -0.744 44.545 45.100 0.315 0.000 0.776 70 G HN 0.314 nan 8.290 nan 0.000 0.486 71 W N 1.580 122.960 121.300 0.134 0.000 2.299 71 W HA 0.572 5.232 4.660 0.000 0.000 0.319 71 W C 0.227 176.663 176.519 -0.138 0.000 1.008 71 W CA -0.641 56.711 57.345 0.011 0.000 1.384 71 W CB 1.072 30.546 29.460 0.022 0.000 1.220 71 W HN 0.347 nan 8.180 nan 0.000 0.402 72 E N 3.335 123.238 120.200 -0.496 0.000 2.479 72 E HA 0.159 4.509 4.350 0.000 0.000 0.193 72 E C 0.610 176.493 176.600 -1.196 0.000 1.049 72 E CA 0.030 56.108 56.400 -0.537 0.000 0.870 72 E CB 0.476 30.073 29.700 -0.171 0.000 0.944 72 E HN 0.363 nan 8.360 nan 0.000 0.492 73 A N 1.447 123.196 122.820 -1.784 0.000 2.256 73 A HA 0.535 4.855 4.320 0.000 0.000 0.318 73 A C -2.432 174.532 177.584 -1.033 0.000 1.103 73 A CA -1.391 49.494 52.037 -1.919 0.000 0.860 73 A CB 0.321 18.004 19.000 -2.195 0.000 1.182 73 A HN -0.016 nan 8.150 nan 0.000 0.501 74 P HA 0.122 nan 4.420 nan 0.000 0.270 74 P C 0.670 177.992 177.300 0.037 0.000 1.227 74 P CA 0.537 63.435 63.100 -0.335 0.000 0.788 74 P CB 0.507 31.983 31.700 -0.373 0.000 0.926 75 T N -3.219 111.320 114.554 -0.025 0.000 3.054 75 T HA 0.248 4.598 4.350 0.000 0.000 0.255 75 T C 1.082 175.758 174.700 -0.041 0.000 1.035 75 T CA 0.076 62.190 62.100 0.025 0.000 0.941 75 T CB -0.337 68.483 68.868 -0.079 0.000 1.026 75 T HN 0.427 nan 8.240 nan 0.000 0.533 76 G N 2.073 110.846 108.800 -0.045 0.000 4.433 76 G HA2 0.476 4.437 3.960 0.000 0.000 0.304 76 G HA3 0.476 4.437 3.960 0.000 0.000 0.304 76 G C -0.390 174.536 174.900 0.044 0.000 1.254 76 G CA -0.852 44.236 45.100 -0.019 0.000 0.999 76 G HN 0.604 nan 8.290 nan 0.000 0.576 77 N N -1.477 117.279 118.700 0.093 0.000 2.966 77 N HA 0.441 5.181 4.740 0.000 0.000 0.314 77 N C 1.284 176.880 175.510 0.144 0.000 1.397 77 N CA -1.096 52.035 53.050 0.136 0.000 0.776 77 N CB 0.705 39.296 38.487 0.174 0.000 1.576 77 N HN -0.238 nan 8.380 nan 0.000 0.592 78 M N -0.934 118.768 119.600 0.170 0.000 2.117 78 M HA 0.005 4.485 4.480 0.000 0.000 0.262 78 M C -0.934 175.446 176.300 0.133 0.000 1.065 78 M CA 1.677 57.057 55.300 0.133 0.000 1.114 78 M CB -2.120 30.543 32.600 0.104 0.000 1.361 78 M HN 0.483 nan 8.290 nan 0.000 0.408 79 P HA -0.044 nan 4.420 nan 0.000 0.219 79 P C 1.861 179.284 177.300 0.204 0.000 1.150 79 P CA 1.191 64.424 63.100 0.221 0.000 0.814 79 P CB 0.001 31.936 31.700 0.391 0.000 0.787 80 S N -0.625 115.150 115.700 0.125 0.000 2.368 80 S HA -0.158 4.312 4.470 0.000 0.000 0.225 80 S C 1.977 176.551 174.600 -0.043 0.000 1.030 80 S CA 1.373 59.516 58.200 -0.095 0.000 0.999 80 S CB -1.030 62.207 63.200 0.062 0.000 0.844 80 S HN 0.045 nan 8.310 nan 0.000 0.459 81 A N 0.189 123.045 122.820 0.061 0.000 1.883 81 A HA -0.113 4.207 4.320 0.000 0.000 0.217 81 A C 2.024 179.666 177.584 0.098 0.000 1.186 81 A CA 1.865 53.942 52.037 0.068 0.000 0.624 81 A CB -1.276 17.774 19.000 0.084 0.000 0.822 81 A HN 0.776 nan 8.150 nan 0.000 0.444 82 Y N 0.429 120.768 120.300 0.066 0.000 2.114 82 Y HA -0.169 4.381 4.550 0.000 0.000 0.284 82 Y C 1.972 177.892 175.900 0.033 0.000 1.143 82 Y CA 2.050 60.219 58.100 0.115 0.000 1.135 82 Y CB -0.315 38.313 38.460 0.280 0.000 0.980 82 Y HN 0.203 nan 8.280 nan 0.000 0.499 83 L N -0.636 120.687 121.223 0.166 0.000 2.191 83 L HA -0.216 4.124 4.340 0.000 0.000 0.212 83 L C 2.236 179.008 176.870 -0.164 0.000 1.103 83 L CA 1.683 56.482 54.840 -0.068 0.000 0.769 83 L CB -0.724 41.196 42.059 -0.233 0.000 0.908 83 L HN 0.248 nan 8.230 nan 0.000 0.438 84 T N -0.734 113.742 114.554 -0.130 0.000 2.904 84 T HA -0.052 4.298 4.350 0.000 0.000 0.267 84 T C 1.859 176.498 174.700 -0.101 0.000 1.059 84 T CA 1.133 63.172 62.100 -0.103 0.000 1.137 84 T CB -0.264 68.565 68.868 -0.064 0.000 0.879 84 T HN 0.537 nan 8.240 nan 0.000 0.467 85 G N 1.310 110.033 108.800 -0.128 0.000 2.403 85 G HA2 -0.076 3.884 3.960 0.000 0.000 0.216 85 G HA3 -0.076 3.884 3.960 0.000 0.000 0.216 85 G C 1.491 176.271 174.900 -0.201 0.000 1.154 85 G CA 0.386 45.398 45.100 -0.147 0.000 0.784 85 G HN 0.402 nan 8.290 nan 0.000 0.538 86 L N 0.061 121.110 121.223 -0.291 0.000 2.093 86 L HA 0.151 4.491 4.340 0.000 0.000 0.208 86 L C 2.444 179.199 176.870 -0.191 0.000 1.085 86 L CA 1.241 55.913 54.840 -0.279 0.000 0.755 86 L CB -0.382 41.483 42.059 -0.323 0.000 0.904 86 L HN 0.170 nan 8.230 nan 0.000 0.435 87 L N -0.389 120.725 121.223 -0.181 0.000 2.093 87 L HA 0.007 4.347 4.340 0.000 0.000 0.208 87 L C 2.455 179.260 176.870 -0.108 0.000 1.085 87 L CA 1.911 56.651 54.840 -0.167 0.000 0.755 87 L CB -0.974 40.989 42.059 -0.160 0.000 0.904 87 L HN 0.277 nan 8.230 nan 0.000 0.435 88 A N -0.842 121.925 122.820 -0.089 0.000 1.929 88 A HA 0.016 4.336 4.320 0.000 0.000 0.216 88 A C 2.307 179.854 177.584 -0.062 0.000 1.176 88 A CA 1.261 53.263 52.037 -0.058 0.000 0.628 88 A CB -1.390 17.582 19.000 -0.047 0.000 0.816 88 A HN 0.480 nan 8.150 nan 0.000 0.444 89 G N -0.288 108.462 108.800 -0.084 0.000 2.408 89 G HA2 -0.100 3.860 3.960 0.000 0.000 0.217 89 G HA3 -0.100 3.860 3.960 0.000 0.000 0.217 89 G C 1.530 176.390 174.900 -0.068 0.000 1.150 89 G CA 0.966 46.020 45.100 -0.076 0.000 0.776 89 G HN 0.419 nan 8.290 nan 0.000 0.542 90 L N -0.523 120.651 121.223 -0.081 0.000 2.109 90 L HA 0.074 4.414 4.340 0.000 0.000 0.207 90 L C 3.080 179.919 176.870 -0.052 0.000 1.086 90 L CA 0.626 55.423 54.840 -0.072 0.000 0.760 90 L CB -0.206 41.795 42.059 -0.096 0.000 0.910 90 L HN 0.105 nan 8.230 nan 0.000 0.437 91 R N -0.269 120.201 120.500 -0.049 0.000 2.148 91 R HA -0.071 4.269 4.340 0.000 0.000 0.227 91 R C 2.365 178.652 176.300 -0.022 0.000 1.103 91 R CA 1.069 57.153 56.100 -0.027 0.000 0.983 91 R CB -0.302 29.987 30.300 -0.019 0.000 0.874 91 R HN 0.332 nan 8.270 nan 0.000 0.451 92 A N 0.681 123.484 122.820 -0.027 0.000 1.929 92 A HA -0.126 4.194 4.320 0.000 0.000 0.216 92 A C 1.940 179.513 177.584 -0.019 0.000 1.176 92 A CA 0.860 52.884 52.037 -0.022 0.000 0.628 92 A CB -0.136 18.849 19.000 -0.025 0.000 0.816 92 A HN 0.163 nan 8.150 nan 0.000 0.444 93 Q N -0.352 119.434 119.800 -0.024 0.000 2.224 93 Q HA -0.124 4.216 4.340 0.000 0.000 0.203 93 Q C 1.496 177.487 176.000 -0.015 0.000 0.970 93 Q CA 1.060 56.851 55.803 -0.020 0.000 0.865 93 Q CB -0.169 28.554 28.738 -0.025 0.000 0.922 93 Q HN 0.618 nan 8.270 nan 0.000 0.445 94 E N -0.145 120.046 120.200 -0.015 0.000 2.371 94 E HA 0.017 4.367 4.350 0.000 0.000 0.194 94 E C 1.409 178.005 176.600 -0.006 0.000 1.012 94 E CA 0.536 56.930 56.400 -0.009 0.000 0.860 94 E CB 0.240 29.936 29.700 -0.008 0.000 0.811 94 E HN 0.250 nan 8.360 nan 0.000 0.502 95 A N -0.318 122.497 122.820 -0.008 0.000 2.195 95 A HA 0.320 4.640 4.320 0.000 0.000 0.210 95 A C 1.669 179.250 177.584 -0.005 0.000 1.165 95 A CA 1.084 53.118 52.037 -0.006 0.000 0.806 95 A CB 0.152 19.148 19.000 -0.006 0.000 0.847 95 A HN 0.254 nan 8.150 nan 0.000 0.482 96 G N -1.654 107.142 108.800 -0.007 0.000 2.179 96 G HA2 -0.178 3.782 3.960 0.000 0.000 0.220 96 G HA3 -0.178 3.782 3.960 0.000 0.000 0.220 96 G C 0.123 175.020 174.900 -0.006 0.000 0.990 96 G CA -0.038 45.059 45.100 -0.006 0.000 0.646 96 G HN 0.795 nan 8.290 nan 0.000 0.517 97 V N 1.231 121.140 119.914 -0.007 0.000 2.470 97 V HA 0.333 4.453 4.120 0.000 0.000 0.276 97 V C 1.198 177.288 176.094 -0.008 0.000 1.040 97 V CA 0.752 63.048 62.300 -0.007 0.000 1.008 97 V CB 1.262 33.080 31.823 -0.009 0.000 0.990 97 V HN 0.457 nan 8.190 nan 0.000 0.477 98 E N 3.002 123.199 120.200 -0.005 0.000 2.330 98 E HA 0.111 4.461 4.350 0.000 0.000 0.200 98 E C 0.310 176.909 176.600 -0.001 0.000 0.922 98 E CA 0.205 56.602 56.400 -0.004 0.000 0.935 98 E CB 0.785 30.483 29.700 -0.002 0.000 0.917 98 E HN 0.932 nan 8.360 nan 0.000 0.491 99 E N 0.267 120.468 120.200 0.002 0.000 2.367 99 E HA 0.765 5.115 4.350 0.000 0.000 0.273 99 E C -1.130 175.475 176.600 0.008 0.000 0.903 99 E CA -1.097 55.307 56.400 0.008 0.000 0.764 99 E CB 2.534 32.239 29.700 0.010 0.000 1.252 99 E HN 0.004 nan 8.360 nan 0.000 0.446 100 A N 1.109 123.938 122.820 0.015 0.000 2.602 100 A HA 0.653 4.973 4.320 0.000 0.000 0.290 100 A C -1.523 176.077 177.584 0.027 0.000 1.114 100 A CA -0.732 51.315 52.037 0.016 0.000 0.683 100 A CB 1.894 20.900 19.000 0.010 0.000 1.281 100 A HN 0.341 nan 8.150 nan 0.000 0.416 101 V N 0.950 120.880 119.914 0.026 0.000 2.531 101 V HA 0.427 4.547 4.120 0.000 0.000 0.301 101 V C -0.537 175.581 176.094 0.040 0.000 1.034 101 V CA -0.475 61.847 62.300 0.036 0.000 0.865 101 V CB 1.474 33.314 31.823 0.028 0.000 0.995 101 V HN 0.877 nan 8.190 nan 0.000 0.424 102 L N 4.453 125.712 121.223 0.061 0.000 2.500 102 L HA 0.360 4.700 4.340 0.000 0.000 0.272 102 L C -0.068 176.834 176.870 0.054 0.000 1.149 102 L CA 0.775 55.656 54.840 0.069 0.000 0.897 102 L CB 0.345 42.477 42.059 0.121 0.000 1.178 102 L HN 0.704 nan 8.230 nan 0.000 0.473 103 D N 5.000 125.417 120.400 0.028 0.000 2.303 103 D HA 0.199 4.839 4.640 0.000 0.000 0.236 103 D C 0.659 176.956 176.300 -0.005 0.000 1.068 103 D CA -0.321 53.685 54.000 0.009 0.000 0.830 103 D CB 1.109 41.906 40.800 -0.005 0.000 1.109 103 D HN 0.622 nan 8.370 nan 0.000 0.496 104 I N 1.016 121.576 120.570 -0.016 0.000 4.018 104 I HA 0.415 4.585 4.170 0.000 0.000 0.337 104 I C 1.148 177.235 176.117 -0.050 0.000 1.327 104 I CA -0.076 61.194 61.300 -0.050 0.000 1.100 104 I CB 0.193 38.134 38.000 -0.099 0.000 1.025 104 I HN 0.491 nan 8.210 nan 0.000 0.396 105 G N 3.001 111.778 108.800 -0.038 0.000 2.591 105 G HA2 -0.338 3.622 3.960 0.000 0.000 0.298 105 G HA3 -0.338 3.622 3.960 0.000 0.000 0.298 105 G C 0.327 175.204 174.900 -0.038 0.000 1.195 105 G CA 0.510 45.584 45.100 -0.044 0.000 0.989 105 G HN 0.344 nan 8.290 nan 0.000 0.551 106 L N 1.692 122.893 121.223 -0.037 0.000 2.611 106 L HA 0.243 4.583 4.340 0.000 0.000 0.229 106 L C 1.119 177.970 176.870 -0.032 0.000 1.137 106 L CA -0.116 54.707 54.840 -0.028 0.000 0.901 106 L CB -0.487 41.559 42.059 -0.022 0.000 1.098 106 L HN 0.348 nan 8.230 nan 0.000 0.456 107 N N -0.862 117.809 118.700 -0.048 0.000 2.467 107 N HA 0.136 4.876 4.740 0.000 0.000 0.262 107 N C -0.130 175.334 175.510 -0.075 0.000 1.234 107 N CA -0.105 52.906 53.050 -0.066 0.000 0.952 107 N CB 0.807 39.238 38.487 -0.093 0.000 1.158 107 N HN -0.062 nan 8.380 nan 0.000 0.463 108 S N 1.233 116.885 115.700 -0.080 0.000 2.537 108 S HA 0.221 4.691 4.470 0.000 0.000 0.275 108 S C -2.058 172.472 174.600 -0.116 0.000 1.272 108 S CA -0.938 57.222 58.200 -0.067 0.000 1.050 108 S CB 1.076 64.253 63.200 -0.038 0.000 0.961 108 S HN 0.422 nan 8.310 nan 0.000 0.496 109 P HA 0.124 nan 4.420 nan 0.000 0.261 109 P C -0.549 176.846 177.300 0.158 0.000 1.650 109 P CA -0.026 63.088 63.100 0.024 0.000 0.846 109 P CB -0.638 31.163 31.700 0.167 0.000 1.758 110 T N 2.607 117.179 114.554 0.031 0.000 2.853 110 T HA 0.139 4.489 4.350 0.000 0.000 0.298 110 T C -2.227 172.620 174.700 0.246 0.000 0.978 110 T CA -0.950 61.208 62.100 0.096 0.000 1.152 110 T CB -0.148 68.728 68.868 0.014 0.000 0.914 110 T HN 0.029 nan 8.240 nan 0.000 0.539 111 P HA 0.209 nan 4.420 nan 0.000 0.263 111 P C 0.957 178.377 177.300 0.199 0.000 1.195 111 P CA 0.728 63.979 63.100 0.252 0.000 0.762 111 P CB 0.297 32.065 31.700 0.113 0.000 0.799 112 G N 1.775 110.736 108.800 0.268 0.000 2.143 112 G HA2 -0.227 3.733 3.960 0.000 0.000 0.249 112 G HA3 -0.227 3.733 3.960 0.000 0.000 0.249 112 G C 0.450 175.424 174.900 0.124 0.000 0.981 112 G CA -0.032 45.165 45.100 0.161 0.000 0.665 112 G HN 0.539 nan 8.290 nan 0.000 0.528 113 S N -0.712 115.079 115.700 0.151 0.000 2.655 113 S HA 0.427 4.897 4.470 0.000 0.000 0.265 113 S C 1.565 176.173 174.600 0.013 0.000 1.240 113 S CA 0.071 58.278 58.200 0.012 0.000 0.986 113 S CB 1.198 64.339 63.200 -0.099 0.000 0.985 113 S HN 0.372 nan 8.310 nan 0.000 0.562 114 K N 0.695 121.083 120.400 -0.020 0.000 2.147 114 K HA -0.111 4.210 4.320 0.000 0.000 0.205 114 K C 1.905 178.500 176.600 -0.009 0.000 1.049 114 K CA 1.400 57.692 56.287 0.008 0.000 0.936 114 K CB -0.543 31.961 32.500 0.008 0.000 0.722 114 K HN 0.556 nan 8.250 nan 0.000 0.446 115 V N -1.964 117.882 119.914 -0.114 0.000 2.809 115 V HA -0.125 3.995 4.120 0.000 0.000 0.256 115 V C 1.748 177.810 176.094 -0.052 0.000 1.080 115 V CA 1.300 63.517 62.300 -0.139 0.000 1.102 115 V CB -0.842 30.840 31.823 -0.235 0.000 0.705 115 V HN 0.156 nan 8.190 nan 0.000 0.475 116 F N 0.783 120.756 119.950 0.038 0.000 2.512 116 F HA 0.324 4.851 4.527 0.000 0.000 0.296 116 F C 2.603 178.444 175.800 0.069 0.000 1.110 116 F CA 0.495 58.524 58.000 0.048 0.000 1.446 116 F CB -0.060 38.969 39.000 0.049 0.000 1.092 116 F HN 0.237 nan 8.300 nan 0.000 0.554 117 A N 0.638 123.608 122.820 0.249 0.000 1.898 117 A HA -0.076 4.244 4.320 0.000 0.000 0.214 117 A C 2.039 179.724 177.584 0.169 0.000 1.183 117 A CA 0.998 53.183 52.037 0.248 0.000 0.622 117 A CB -0.817 18.314 19.000 0.217 0.000 0.824 117 A HN 0.352 nan 8.150 nan 0.000 0.444 118 I N -0.447 120.180 120.570 0.095 0.000 2.361 118 I HA -0.295 3.875 4.170 0.000 0.000 0.251 118 I C 2.771 178.887 176.117 -0.001 0.000 1.133 118 I CA 1.681 62.992 61.300 0.019 0.000 1.413 118 I CB -0.233 37.774 38.000 0.013 0.000 1.073 118 I HN 0.526 nan 8.210 nan 0.000 0.424 119 Q N 0.920 120.762 119.800 0.069 0.000 2.049 119 Q HA -0.250 4.090 4.340 0.000 0.000 0.198 119 Q C 2.177 178.177 176.000 0.000 0.000 0.971 119 Q CA 1.529 57.369 55.803 0.063 0.000 0.833 119 Q CB 0.002 28.840 28.738 0.166 0.000 0.896 119 Q HN 0.471 nan 8.270 nan 0.000 0.434 120 E N -0.805 119.426 120.200 0.051 0.000 2.118 120 E HA -0.172 4.178 4.350 0.000 0.000 0.195 120 E C 1.773 178.326 176.600 -0.078 0.000 0.992 120 E CA 1.130 57.561 56.400 0.051 0.000 0.804 120 E CB -0.229 29.629 29.700 0.262 0.000 0.741 120 E HN 0.516 nan 8.360 nan 0.000 0.458 121 G N 0.592 109.196 108.800 -0.327 0.000 2.404 121 G HA2 -0.236 3.724 3.960 0.000 0.000 0.215 121 G HA3 -0.236 3.724 3.960 0.000 0.000 0.215 121 G C 1.636 176.303 174.900 -0.387 0.000 1.174 121 G CA 0.811 45.432 45.100 -0.798 0.000 0.780 121 G HN 0.396 nan 8.290 nan 0.000 0.537 122 A N 0.444 123.131 122.820 -0.222 0.000 2.015 122 A HA 0.132 4.453 4.320 0.000 0.000 0.219 122 A C 2.354 179.873 177.584 -0.108 0.000 1.163 122 A CA 1.058 53.012 52.037 -0.138 0.000 0.646 122 A CB -0.269 18.680 19.000 -0.085 0.000 0.806 122 A HN 0.396 nan 8.150 nan 0.000 0.448 123 I N -0.417 120.085 120.570 -0.114 0.000 2.353 123 I HA -0.161 4.010 4.170 0.000 0.000 0.248 123 I C 1.512 177.576 176.117 -0.088 0.000 1.119 123 I CA 1.098 62.335 61.300 -0.105 0.000 1.417 123 I CB -0.312 37.572 38.000 -0.192 0.000 1.078 123 I HN 0.177 nan 8.210 nan 0.000 0.421 124 D N 1.162 121.508 120.400 -0.090 0.000 2.310 124 D HA -0.074 4.566 4.640 0.000 0.000 0.212 124 D C 2.080 178.349 176.300 -0.051 0.000 0.965 124 D CA 1.124 55.097 54.000 -0.044 0.000 0.879 124 D CB 0.134 40.957 40.800 0.038 0.000 0.921 124 D HN 0.346 nan 8.370 nan 0.000 0.510 125 A N -0.354 122.416 122.820 -0.083 0.000 2.169 125 A HA 0.362 4.682 4.320 0.000 0.000 0.212 125 A C 1.773 179.325 177.584 -0.052 0.000 1.153 125 A CA 1.249 53.241 52.037 -0.075 0.000 0.756 125 A CB 0.161 19.101 19.000 -0.101 0.000 0.813 125 A HN 0.263 nan 8.150 nan 0.000 0.471 126 G N -2.352 106.421 108.800 -0.045 0.000 2.205 126 G HA2 -0.096 3.865 3.960 0.000 0.000 0.180 126 G HA3 -0.096 3.865 3.960 0.000 0.000 0.180 126 G C -0.186 174.700 174.900 -0.023 0.000 1.004 126 G CA -0.037 45.045 45.100 -0.030 0.000 0.670 126 G HN 0.314 nan 8.290 nan 0.000 0.496 127 L N 2.227 123.433 121.223 -0.029 0.000 2.350 127 L HA 0.509 4.849 4.340 0.000 0.000 0.275 127 L C -0.381 176.489 176.870 0.000 0.000 1.099 127 L CA -0.478 54.352 54.840 -0.016 0.000 0.808 127 L CB 1.081 43.126 42.059 -0.023 0.000 1.149 127 L HN 0.070 nan 8.230 nan 0.000 0.442 128 D N 5.759 126.169 120.400 0.015 0.000 2.456 128 D HA 0.313 4.953 4.640 0.000 0.000 0.219 128 D C -0.352 175.981 176.300 0.054 0.000 1.126 128 D CA 0.220 54.244 54.000 0.040 0.000 0.890 128 D CB 0.571 41.389 40.800 0.030 0.000 1.025 128 D HN 0.264 nan 8.370 nan 0.000 0.511 129 I N 2.669 123.294 120.570 0.093 0.000 2.406 129 I HA 0.222 4.392 4.170 0.000 0.000 0.290 129 I C -2.299 173.934 176.117 0.193 0.000 0.999 129 I CA -2.280 59.084 61.300 0.108 0.000 1.124 129 I CB 2.081 40.129 38.000 0.080 0.000 1.289 129 I HN -0.140 nan 8.210 nan 0.000 0.441 130 P HA 0.035 nan 4.420 nan 0.000 0.260 130 P C -0.941 176.396 177.300 0.063 0.000 1.207 130 P CA 0.526 63.643 63.100 0.029 0.000 0.780 130 P CB 0.045 31.749 31.700 0.006 0.000 0.789 131 H N 1.910 120.967 119.070 -0.021 0.000 3.024 131 H HA 0.559 5.115 4.556 0.000 0.000 0.305 131 H C -1.055 174.227 175.328 -0.076 0.000 1.506 131 H CA -0.932 55.087 56.048 -0.048 0.000 1.324 131 H CB 1.543 31.280 29.762 -0.041 0.000 1.925 131 H HN 0.165 nan 8.280 nan 0.000 0.661 132 N N 0.309 119.011 118.700 0.004 0.000 2.533 132 N HA 0.055 4.795 4.740 0.000 0.000 0.289 132 N C -0.447 175.054 175.510 -0.016 0.000 1.103 132 N CA -0.292 52.716 53.050 -0.070 0.000 0.877 132 N CB 1.883 40.291 38.487 -0.133 0.000 1.419 132 N HN 0.509 nan 8.380 nan 0.000 0.517 133 D N 1.390 121.820 120.400 0.051 0.000 2.149 133 D HA -0.191 4.449 4.640 0.000 0.000 0.198 133 D C 0.731 177.024 176.300 -0.012 0.000 0.990 133 D CA 1.631 55.659 54.000 0.047 0.000 0.839 133 D CB 0.175 41.007 40.800 0.053 0.000 0.948 133 D HN 0.752 nan 8.370 nan 0.000 0.460 134 D N -0.573 119.806 120.400 -0.034 0.000 2.349 134 D HA -0.039 4.601 4.640 0.000 0.000 0.224 134 D C 1.450 177.711 176.300 -0.065 0.000 1.029 134 D CA 0.019 53.997 54.000 -0.036 0.000 0.879 134 D CB 0.286 41.070 40.800 -0.025 0.000 0.906 134 D HN 0.019 nan 8.370 nan 0.000 0.528 135 V N -0.022 119.807 119.914 -0.141 0.000 3.565 135 V HA 0.210 4.330 4.120 0.000 0.000 0.260 135 V C 0.532 176.491 176.094 -0.225 0.000 1.231 135 V CA 0.062 62.216 62.300 -0.243 0.000 1.100 135 V CB -0.050 31.483 31.823 -0.484 0.000 0.807 135 V HN 0.210 nan 8.190 nan 0.000 0.454 136 L N 0.796 121.937 121.223 -0.137 0.000 2.439 136 L HA 0.601 4.941 4.340 0.000 0.000 0.261 136 L C 0.689 177.597 176.870 0.062 0.000 1.153 136 L CA -0.068 54.776 54.840 0.007 0.000 0.808 136 L CB 0.698 42.779 42.059 0.036 0.000 1.126 136 L HN 0.162 nan 8.230 nan 0.000 0.460 137 A N 1.167 124.050 122.820 0.105 0.000 2.366 137 A HA 0.184 4.504 4.320 0.000 0.000 0.249 137 A C -0.231 177.403 177.584 0.085 0.000 1.084 137 A CA -0.615 51.463 52.037 0.068 0.000 0.794 137 A CB 0.072 19.092 19.000 0.033 0.000 1.034 137 A HN 0.819 nan 8.150 nan 0.000 0.491 138 D N 0.852 121.285 120.400 0.056 0.000 2.389 138 D HA -0.120 4.520 4.640 0.000 0.000 0.247 138 D C 0.991 177.370 176.300 0.131 0.000 1.128 138 D CA -0.529 53.526 54.000 0.093 0.000 0.884 138 D CB 0.467 41.301 40.800 0.057 0.000 1.194 138 D HN 0.818 nan 8.370 nan 0.000 0.441 139 W N 2.002 123.277 121.300 -0.041 0.000 2.279 139 W HA -0.311 4.349 4.660 0.000 0.000 0.298 139 W C 1.243 177.693 176.519 -0.114 0.000 1.228 139 W CA 1.003 58.307 57.345 -0.067 0.000 1.230 139 W CB 0.211 29.652 29.460 -0.031 0.000 1.138 139 W HN 0.462 nan 8.180 nan 0.000 0.532 140 Q N -0.245 119.501 119.800 -0.090 0.000 2.187 140 Q HA -0.145 4.195 4.340 0.000 0.000 0.199 140 Q C 2.166 178.041 176.000 -0.208 0.000 0.957 140 Q CA 1.185 56.870 55.803 -0.196 0.000 0.857 140 Q CB -0.603 28.098 28.738 -0.061 0.000 0.929 140 Q HN 0.448 nan 8.270 nan 0.000 0.453 141 R N 0.224 120.632 120.500 -0.153 0.000 2.148 141 R HA -0.046 4.294 4.340 0.000 0.000 0.223 141 R C 1.605 177.777 176.300 -0.213 0.000 1.088 141 R CA 1.330 57.338 56.100 -0.152 0.000 0.985 141 R CB 0.221 30.383 30.300 -0.230 0.000 0.880 141 R HN 0.163 nan 8.270 nan 0.000 0.451 142 T N 0.032 114.382 114.554 -0.341 0.000 2.951 142 T HA 0.001 4.352 4.350 0.000 0.000 0.268 142 T C 1.708 175.779 174.700 -1.049 0.000 1.073 142 T CA 0.716 62.518 62.100 -0.496 0.000 1.134 142 T CB -0.061 68.531 68.868 -0.459 0.000 0.884 142 T HN 0.280 nan 8.240 nan 0.000 0.479 143 R N 0.587 120.393 120.500 -1.155 0.000 2.119 143 R HA 0.153 4.493 4.340 0.000 0.000 0.222 143 R C 1.557 177.520 176.300 -0.562 0.000 1.088 143 R CA 0.868 56.184 56.100 -1.307 0.000 0.984 143 R CB -0.005 29.802 30.300 -0.821 0.000 0.884 143 R HN 0.506 nan 8.270 nan 0.000 0.447 144 G N -0.746 107.900 108.800 -0.258 0.000 2.237 144 G HA2 -0.168 3.792 3.960 0.000 0.000 0.153 144 G HA3 -0.168 3.792 3.960 0.000 0.000 0.153 144 G C 0.485 175.332 174.900 -0.087 0.000 1.039 144 G CA 0.053 45.109 45.100 -0.073 0.000 0.719 144 G HN 0.388 nan 8.290 nan 0.000 0.491 145 A N 0.348 123.159 122.820 -0.015 0.000 2.067 145 A HA 0.175 4.495 4.320 0.000 0.000 0.217 145 A C 1.979 179.575 177.584 0.019 0.000 1.156 145 A CA 1.951 53.977 52.037 -0.019 0.000 0.683 145 A CB -0.550 18.434 19.000 -0.026 0.000 0.808 145 A HN 1.154 nan 8.150 nan 0.000 0.455 146 H N -1.172 117.864 119.070 -0.056 0.000 2.462 146 H HA 0.116 4.672 4.556 0.000 0.000 0.292 146 H C 1.769 177.095 175.328 -0.003 0.000 1.049 146 H CA 1.190 57.214 56.048 -0.040 0.000 1.334 146 H CB -0.534 29.192 29.762 -0.061 0.000 1.404 146 H HN 0.465 nan 8.280 nan 0.000 0.544 147 I N 0.691 120.946 120.570 -0.526 0.000 2.852 147 I HA 0.014 4.184 4.170 0.000 0.000 0.264 147 I C 2.416 178.456 176.117 -0.128 0.000 1.179 147 I CA 0.731 61.843 61.300 -0.313 0.000 1.480 147 I CB -0.176 37.599 38.000 -0.376 0.000 1.111 147 I HN 0.293 nan 8.210 nan 0.000 0.441 148 A N 0.119 122.870 122.820 -0.115 0.000 1.930 148 A HA -0.119 4.201 4.320 0.000 0.000 0.215 148 A C 1.989 179.548 177.584 -0.042 0.000 1.176 148 A CA 1.052 53.041 52.037 -0.081 0.000 0.632 148 A CB -0.383 18.579 19.000 -0.063 0.000 0.819 148 A HN 0.453 nan 8.150 nan 0.000 0.445 149 E N -1.870 118.327 120.200 -0.005 0.000 2.511 149 E HA -0.064 4.286 4.350 0.000 0.000 0.196 149 E C 1.138 177.793 176.600 0.092 0.000 1.066 149 E CA 0.292 56.709 56.400 0.027 0.000 0.871 149 E CB -0.039 29.679 29.700 0.030 0.000 0.863 149 E HN 0.737 nan 8.360 nan 0.000 0.520 150 Y N 0.718 120.967 120.300 -0.085 0.000 2.503 150 Y HA 0.044 4.594 4.550 0.000 0.000 0.277 150 Y C 1.582 177.424 175.900 -0.097 0.000 1.102 150 Y CA 0.409 58.461 58.100 -0.080 0.000 1.261 150 Y CB 0.527 38.932 38.460 -0.092 0.000 1.096 150 Y HN -0.082 nan 8.280 nan 0.000 0.546 151 D N -0.034 120.300 120.400 -0.110 0.000 2.355 151 D HA -0.100 4.540 4.640 0.000 0.000 0.218 151 D C 1.336 177.552 176.300 -0.139 0.000 1.004 151 D CA 0.392 54.269 54.000 -0.206 0.000 0.880 151 D CB 0.355 41.024 40.800 -0.218 0.000 0.911 151 D HN 0.372 nan 8.370 nan 0.000 0.528 152 E N 0.402 120.554 120.200 -0.079 0.000 2.216 152 E HA -0.048 4.302 4.350 0.000 0.000 0.192 152 E C 0.485 177.052 176.600 -0.055 0.000 0.988 152 E CA 0.613 56.981 56.400 -0.054 0.000 0.834 152 E CB 0.096 29.782 29.700 -0.023 0.000 0.772 152 E HN 0.208 nan 8.360 nan 0.000 0.479 153 Q N 0.600 120.362 119.800 -0.064 0.000 3.207 153 Q HA 0.123 4.463 4.340 0.000 0.000 0.335 153 Q C 0.203 176.123 176.000 -0.134 0.000 1.374 153 Q CA -0.479 55.285 55.803 -0.065 0.000 1.023 153 Q CB 0.524 29.253 28.738 -0.014 0.000 1.576 153 Q HN 0.199 nan 8.270 nan 0.000 0.515 154 L N 0.809 121.962 121.223 -0.116 0.000 1.851 154 L HA -0.139 4.201 4.340 0.000 0.000 0.228 154 L C 1.597 178.403 176.870 -0.107 0.000 1.095 154 L CA 2.255 57.018 54.840 -0.128 0.000 1.147 154 L CB -0.261 41.736 42.059 -0.102 0.000 1.019 154 L HN 0.706 nan 8.230 nan 0.000 0.580 155 E N -1.732 118.422 120.200 -0.077 0.000 4.540 155 E HA -0.300 4.050 4.350 0.000 0.000 0.175 155 E C -0.166 176.398 176.600 -0.061 0.000 1.236 155 E CA 1.774 58.138 56.400 -0.060 0.000 2.396 155 E CB -1.079 28.590 29.700 -0.051 0.000 1.797 155 E HN 0.675 nan 8.360 nan 0.000 0.437 156 E N 1.179 121.332 120.200 -0.077 0.000 2.199 156 E HA 0.434 4.785 4.350 0.000 0.000 0.269 156 E C -2.601 173.940 176.600 -0.099 0.000 0.899 156 E CA -1.972 54.384 56.400 -0.072 0.000 0.772 156 E CB 1.974 31.635 29.700 -0.064 0.000 1.155 156 E HN 0.041 nan 8.360 nan 0.000 0.408 157 P HA -0.013 nan 4.420 nan 0.000 0.271 157 P C 0.099 177.337 177.300 -0.104 0.000 1.218 157 P CA -0.294 62.751 63.100 -0.092 0.000 0.780 157 P CB 0.704 32.376 31.700 -0.045 0.000 0.901 158 L N 2.897 124.021 121.223 -0.165 0.000 2.068 158 L HA 0.083 4.423 4.340 0.000 0.000 0.204 158 L C 0.238 177.138 176.870 0.050 0.000 1.076 158 L CA 1.661 56.400 54.840 -0.169 0.000 0.753 158 L CB -0.674 41.166 42.059 -0.364 0.000 0.910 158 L HN 0.225 nan 8.230 nan 0.000 0.439 159 Y N -0.338 119.940 120.300 -0.037 0.000 2.313 159 Y HA 0.267 4.817 4.550 0.000 0.000 0.332 159 Y C 1.641 177.530 175.900 -0.018 0.000 1.071 159 Y CA -0.563 57.526 58.100 -0.017 0.000 1.169 159 Y CB 1.228 39.699 38.460 0.018 0.000 1.192 159 Y HN 0.025 nan 8.280 nan 0.000 0.487 160 S N 2.321 118.101 115.700 0.135 0.000 2.356 160 S HA 0.082 4.552 4.470 0.000 0.000 0.219 160 S C 1.042 175.668 174.600 0.043 0.000 1.036 160 S CA 0.630 58.865 58.200 0.058 0.000 0.965 160 S CB -0.497 62.718 63.200 0.025 0.000 0.864 160 S HN 0.903 nan 8.310 nan 0.000 0.471 161 G N 1.214 110.022 108.800 0.013 0.000 2.406 161 G HA2 0.301 4.261 3.960 0.000 0.000 0.251 161 G HA3 0.301 4.261 3.960 0.000 0.000 0.251 161 G C -0.952 173.976 174.900 0.047 0.000 1.271 161 G CA -0.377 44.722 45.100 -0.002 0.000 0.859 161 G HN 0.451 nan 8.290 nan 0.000 0.540 162 D N 1.125 121.555 120.400 0.050 0.000 2.363 162 D HA 0.197 4.837 4.640 0.000 0.000 0.263 162 D C 0.335 176.719 176.300 0.142 0.000 1.258 162 D CA 0.012 54.061 54.000 0.081 0.000 0.907 162 D CB 0.322 41.147 40.800 0.042 0.000 1.107 162 D HN 0.175 nan 8.370 nan 0.000 0.495 163 F N 3.155 123.096 119.950 -0.014 0.000 2.423 163 F HA 0.237 4.764 4.527 0.000 0.000 0.269 163 F C -0.560 175.238 175.800 -0.003 0.000 0.880 163 F CA 0.246 58.224 58.000 -0.038 0.000 1.134 163 F CB 0.135 39.104 39.000 -0.052 0.000 1.143 163 F HN 0.440 nan 8.300 nan 0.000 0.802 164 D N -0.690 119.645 120.400 -0.108 0.000 2.865 164 D HA 0.486 5.127 4.640 0.000 0.000 0.343 164 D C 0.042 176.288 176.300 -0.090 0.000 1.372 164 D CA 0.040 53.910 54.000 -0.216 0.000 0.862 164 D CB 0.622 41.146 40.800 -0.460 0.000 1.425 164 D HN 0.221 nan 8.370 nan 0.000 0.501 165 A N -0.155 122.595 122.820 -0.117 0.000 1.982 165 A HA 0.593 4.913 4.320 0.000 0.000 0.217 165 A C 1.821 179.327 177.584 -0.131 0.000 1.457 165 A CA 1.134 53.113 52.037 -0.098 0.000 0.654 165 A CB -1.115 17.836 19.000 -0.082 0.000 1.150 165 A HN 0.852 nan 8.150 nan 0.000 0.509 166 A N -0.263 122.480 122.820 -0.127 0.000 2.252 166 A HA 0.362 4.682 4.320 0.000 0.000 0.207 166 A C -0.315 177.186 177.584 -0.140 0.000 1.194 166 A CA 0.516 52.477 52.037 -0.127 0.000 0.809 166 A CB -0.607 18.336 19.000 -0.096 0.000 0.814 166 A HN 0.537 nan 8.150 nan 0.000 0.482 167 D N -1.774 118.527 120.400 -0.164 0.000 10.741 167 D HA -0.139 4.501 4.640 0.000 0.000 0.335 167 D C -0.775 175.470 176.300 -0.092 0.000 3.086 167 D CA 1.046 54.965 54.000 -0.136 0.000 2.694 167 D CB -0.405 40.300 40.800 -0.158 0.000 1.174 167 D HN 0.311 nan 8.370 nan 0.000 0.923 168 L N 3.549 124.732 121.223 -0.065 0.000 2.313 168 L HA 0.297 4.637 4.340 0.000 0.000 0.273 168 L C -1.537 175.412 176.870 0.131 0.000 1.028 168 L CA -1.525 53.314 54.840 -0.002 0.000 0.871 168 L CB 1.577 43.599 42.059 -0.062 0.000 1.242 168 L HN 0.148 nan 8.230 nan 0.000 0.434 169 P HA 0.027 nan 4.420 nan 0.000 0.249 169 P C 0.686 178.106 177.300 0.200 0.000 1.229 169 P CA 0.307 63.489 63.100 0.137 0.000 0.788 169 P CB 0.421 32.131 31.700 0.017 0.000 1.072 170 E N -1.992 118.311 120.200 0.170 0.000 2.427 170 E HA -0.129 4.221 4.350 0.000 0.000 0.196 170 E C 1.498 178.225 176.600 0.210 0.000 1.028 170 E CA 0.637 57.131 56.400 0.156 0.000 0.864 170 E CB -0.627 29.122 29.700 0.082 0.000 0.813 170 E HN 0.434 nan 8.360 nan 0.000 0.514 171 H N -1.512 117.692 119.070 0.224 0.000 2.470 171 H HA -0.007 4.549 4.556 0.000 0.000 0.289 171 H C 1.486 177.079 175.328 0.442 0.000 1.033 171 H CA 0.894 57.113 56.048 0.285 0.000 1.331 171 H CB 0.105 30.022 29.762 0.258 0.000 1.414 171 H HN 0.228 nan 8.280 nan 0.000 0.545 172 F N 1.085 121.296 119.950 0.435 0.000 2.113 172 F HA -0.122 4.405 4.527 0.000 0.000 0.297 172 F C 1.511 177.409 175.800 0.164 0.000 1.103 172 F CA 1.763 59.960 58.000 0.328 0.000 1.248 172 F CB -0.131 38.953 39.000 0.142 0.000 0.999 172 F HN 0.137 nan 8.300 nan 0.000 0.475 173 D N 0.175 120.715 120.400 0.233 0.000 2.144 173 D HA -0.169 4.471 4.640 0.000 0.000 0.199 173 D C 1.854 178.172 176.300 0.030 0.000 0.984 173 D CA 1.646 55.706 54.000 0.101 0.000 0.834 173 D CB -0.305 40.590 40.800 0.159 0.000 0.955 173 D HN 0.473 nan 8.370 nan 0.000 0.465 174 E N -0.646 119.584 120.200 0.051 0.000 2.482 174 E HA -0.003 4.347 4.350 0.000 0.000 0.196 174 E C 1.363 177.977 176.600 0.023 0.000 1.047 174 E CA 0.083 56.485 56.400 0.002 0.000 0.869 174 E CB 0.262 29.906 29.700 -0.093 0.000 0.836 174 E HN 0.209 nan 8.360 nan 0.000 0.520 175 L N -0.218 121.031 121.223 0.043 0.000 2.388 175 L HA 0.101 4.441 4.340 0.000 0.000 0.209 175 L C 2.207 179.026 176.870 -0.084 0.000 1.061 175 L CA 0.567 55.431 54.840 0.040 0.000 0.834 175 L CB 0.152 42.288 42.059 0.130 0.000 1.029 175 L HN -0.129 nan 8.230 nan 0.000 0.473 176 R N -0.374 120.014 120.500 -0.187 0.000 2.115 176 R HA -0.190 4.150 4.340 0.000 0.000 0.230 176 R C 2.014 178.281 176.300 -0.055 0.000 1.111 176 R CA 1.406 57.411 56.100 -0.158 0.000 0.976 176 R CB 0.133 30.287 30.300 -0.244 0.000 0.870 176 R HN 0.284 nan 8.270 nan 0.000 0.445 177 E N -0.343 119.836 120.200 -0.035 0.000 2.072 177 E HA -0.108 4.242 4.350 0.000 0.000 0.191 177 E C 1.430 178.026 176.600 -0.006 0.000 0.985 177 E CA 2.125 58.523 56.400 -0.004 0.000 0.801 177 E CB -0.011 29.694 29.700 0.009 0.000 0.750 177 E HN 0.282 nan 8.360 nan 0.000 0.452 178 T N 0.530 115.080 114.554 -0.007 0.000 2.857 178 T HA -0.038 4.312 4.350 0.000 0.000 0.266 178 T C 1.814 176.492 174.700 -0.036 0.000 1.048 178 T CA 1.097 63.199 62.100 0.003 0.000 1.139 178 T CB -0.146 68.747 68.868 0.042 0.000 0.874 178 T HN 0.115 nan 8.240 nan 0.000 0.455 179 L N -0.101 121.075 121.223 -0.080 0.000 2.240 179 L HA 0.134 4.474 4.340 0.000 0.000 0.211 179 L C 2.148 178.968 176.870 -0.084 0.000 1.106 179 L CA 0.423 55.184 54.840 -0.131 0.000 0.793 179 L CB -0.360 41.591 42.059 -0.180 0.000 0.927 179 L HN 0.175 nan 8.230 nan 0.000 0.446 180 L N -0.348 120.847 121.223 -0.047 0.000 2.376 180 L HA -0.045 4.295 4.340 0.000 0.000 0.219 180 L C 0.628 177.485 176.870 -0.020 0.000 1.133 180 L CA 0.904 55.728 54.840 -0.026 0.000 0.816 180 L CB -0.368 41.688 42.059 -0.005 0.000 0.933 180 L HN 0.124 nan 8.230 nan 0.000 0.449 181 D N -1.541 118.848 120.400 -0.018 0.000 2.348 181 D HA 0.203 4.843 4.640 0.000 0.000 0.253 181 D C 1.427 177.720 176.300 -0.011 0.000 1.161 181 D CA 0.476 54.471 54.000 -0.007 0.000 0.876 181 D CB 1.417 42.218 40.800 0.002 0.000 1.160 181 D HN 0.110 nan 8.370 nan 0.000 0.459 182 G N 2.864 111.661 108.800 -0.006 0.000 2.598 182 G HA2 -0.180 3.780 3.960 0.000 0.000 0.215 182 G HA3 -0.180 3.780 3.960 0.000 0.000 0.215 182 G C 0.968 175.870 174.900 0.004 0.000 1.131 182 G CA 0.104 45.201 45.100 -0.005 0.000 0.785 182 G HN 0.580 nan 8.290 nan 0.000 0.539 183 D N 0.017 120.424 120.400 0.011 0.000 2.371 183 D HA 0.013 4.653 4.640 0.000 0.000 0.221 183 D C 1.000 177.321 176.300 0.034 0.000 0.986 183 D CA -0.045 53.967 54.000 0.021 0.000 0.899 183 D CB 0.592 41.405 40.800 0.022 0.000 0.902 183 D HN 0.305 nan 8.370 nan 0.000 0.530 184 I N 1.732 122.323 120.570 0.034 0.000 2.692 184 I HA -0.091 4.080 4.170 0.000 0.000 0.284 184 I C 0.167 176.334 176.117 0.084 0.000 1.159 184 I CA -0.013 61.326 61.300 0.066 0.000 1.423 184 I CB 0.630 38.649 38.000 0.031 0.000 1.380 184 I HN -0.202 nan 8.210 nan 0.000 0.580 185 E N 7.723 128.010 120.200 0.145 0.000 1.996 185 E HA 0.253 4.603 4.350 0.000 0.000 0.280 185 E C -0.607 176.123 176.600 0.217 0.000 1.092 185 E CA -0.249 56.233 56.400 0.137 0.000 0.862 185 E CB 0.692 30.454 29.700 0.103 0.000 1.066 185 E HN 0.490 nan 8.360 nan 0.000 0.396 186 L N 0.000 121.304 121.223 0.135 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.920 54.840 0.134 0.000 0.813 186 L CB 0.000 42.083 42.059 0.040 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502