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 3ccs_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 0.000 177.362 177.584 -0.371 0.000 1.274 1 A CA 0.000 51.766 52.037 -0.451 0.000 0.836 1 A CB 0.000 18.521 19.000 -0.798 0.000 0.831 2 T N 0.442 114.681 114.554 -0.526 0.000 2.788 2 T HA 0.385 4.735 4.350 0.000 0.000 0.268 2 T C 1.070 175.720 174.700 -0.082 0.000 1.044 2 T CA 2.131 64.095 62.100 -0.227 0.000 1.139 2 T CB -0.272 68.509 68.868 -0.144 0.000 0.867 2 T HN 1.701 nan 8.240 nan 0.000 0.454 3 G N -0.050 108.739 108.800 -0.020 0.000 2.435 3 G HA2 0.392 4.352 3.960 0.000 0.000 0.296 3 G HA3 0.392 4.352 3.960 0.000 0.000 0.296 3 G C -2.345 172.599 174.900 0.074 0.000 1.240 3 G CA -0.594 44.522 45.100 0.026 0.000 0.872 3 G HN -0.121 nan 8.290 nan 0.000 0.480 4 P HA -0.008 nan 4.420 nan 0.000 0.213 4 P C 1.787 179.129 177.300 0.071 0.000 1.170 4 P CA 1.197 64.330 63.100 0.055 0.000 0.893 4 P CB 0.065 31.785 31.700 0.033 0.000 0.784 5 R N -1.381 119.160 120.500 0.068 0.000 2.241 5 R HA -0.129 4.211 4.340 0.000 0.000 0.224 5 R C 0.601 176.945 176.300 0.073 0.000 1.101 5 R CA 0.252 56.386 56.100 0.056 0.000 0.995 5 R CB -0.801 29.526 30.300 0.045 0.000 0.870 5 R HN 0.145 nan 8.270 nan 0.000 0.463 6 Y N 1.591 121.890 120.300 -0.003 0.000 2.683 6 Y HA -0.055 4.495 4.550 0.000 0.000 0.340 6 Y C -0.284 175.614 175.900 -0.004 0.000 1.245 6 Y CA 0.385 58.484 58.100 -0.002 0.000 1.485 6 Y CB 0.560 39.019 38.460 -0.001 0.000 1.328 6 Y HN -0.147 nan 8.280 nan 0.000 0.603 7 K N 4.795 124.781 120.400 -0.690 0.000 2.521 7 K HA 0.438 4.758 4.320 0.000 0.000 0.248 7 K C -2.005 174.307 176.600 -0.480 0.000 0.978 7 K CA -0.491 55.541 56.287 -0.425 0.000 0.947 7 K CB 0.544 32.865 32.500 -0.298 0.000 1.165 7 K HN 0.440 nan 8.250 nan 0.000 0.445 8 V N 6.918 126.742 119.914 -0.150 0.000 2.461 8 V HA 0.309 4.429 4.120 0.000 0.000 0.275 8 V C -1.764 174.310 176.094 -0.034 0.000 1.047 8 V CA -1.551 60.749 62.300 -0.000 0.000 0.955 8 V CB 0.817 32.714 31.823 0.122 0.000 0.988 8 V HN 0.795 nan 8.190 nan 0.000 0.471 9 P HA 0.123 nan 4.420 nan 0.000 0.270 9 P C 0.046 177.338 177.300 -0.013 0.000 1.227 9 P CA -0.200 62.887 63.100 -0.022 0.000 0.788 9 P CB 0.362 32.068 31.700 0.011 0.000 0.926 10 M N 1.209 120.785 119.600 -0.040 0.000 2.245 10 M HA 0.038 4.518 4.480 0.000 0.000 0.344 10 M C 1.962 178.290 176.300 0.047 0.000 1.170 10 M CA 0.369 55.642 55.300 -0.045 0.000 1.135 10 M CB 0.265 32.744 32.600 -0.201 0.000 1.574 10 M HN 0.384 nan 8.290 nan 0.000 0.452 11 R N 1.838 122.370 120.500 0.054 0.000 2.113 11 R HA -0.188 4.152 4.340 0.000 0.000 0.244 11 R C 1.765 178.127 176.300 0.103 0.000 1.142 11 R CA 2.030 58.172 56.100 0.071 0.000 0.953 11 R CB -0.007 30.328 30.300 0.057 0.000 0.860 11 R HN 0.615 nan 8.270 nan 0.000 0.438 12 R N -0.539 120.063 120.500 0.170 0.000 2.235 12 R HA -0.084 4.256 4.340 0.000 0.000 0.213 12 R C 2.137 178.535 176.300 0.163 0.000 1.059 12 R CA 0.795 56.986 56.100 0.151 0.000 0.997 12 R CB -0.048 30.321 30.300 0.115 0.000 0.884 12 R HN 0.059 nan 8.270 nan 0.000 0.462 13 R N 0.882 121.529 120.500 0.244 0.000 2.140 13 R HA 0.068 4.408 4.340 0.000 0.000 0.213 13 R C 1.945 178.307 176.300 0.104 0.000 1.059 13 R CA 1.002 57.218 56.100 0.193 0.000 1.000 13 R CB -0.193 30.239 30.300 0.219 0.000 0.910 13 R HN -0.042 nan 8.270 nan 0.000 0.455 14 R N 0.544 121.097 120.500 0.089 0.000 2.073 14 R HA -0.067 4.273 4.340 0.000 0.000 0.234 14 R C 1.574 177.907 176.300 0.054 0.000 1.134 14 R CA 1.987 58.125 56.100 0.064 0.000 0.952 14 R CB -0.094 30.241 30.300 0.059 0.000 0.850 14 R HN 0.329 nan 8.270 nan 0.000 0.433 15 E N -0.374 119.858 120.200 0.053 0.000 2.338 15 E HA -0.043 4.307 4.350 0.000 0.000 0.197 15 E C 0.185 176.803 176.600 0.030 0.000 1.007 15 E CA 0.505 56.927 56.400 0.037 0.000 0.849 15 E CB 0.111 29.831 29.700 0.032 0.000 0.774 15 E HN 0.458 nan 8.360 nan 0.000 0.506 16 A N 1.196 124.039 122.820 0.038 0.000 2.546 16 A HA -0.264 4.056 4.320 0.000 0.000 0.295 16 A C 0.786 178.374 177.584 0.007 0.000 1.455 16 A CA 1.102 53.156 52.037 0.028 0.000 0.730 16 A CB -1.657 17.357 19.000 0.024 0.000 1.111 16 A HN 0.398 nan 8.150 nan 0.000 0.411 17 R N -1.139 119.357 120.500 -0.006 0.000 2.612 17 R HA 0.159 4.499 4.340 0.000 0.000 0.260 17 R C -0.188 176.068 176.300 -0.073 0.000 0.943 17 R CA 0.707 56.788 56.100 -0.032 0.000 1.036 17 R CB 0.820 31.103 30.300 -0.028 0.000 1.520 17 R HN 0.482 nan 8.270 nan 0.000 0.563 18 T N 1.050 115.543 114.554 -0.102 0.000 2.879 18 T HA 0.153 4.503 4.350 0.000 0.000 0.290 18 T C -1.494 173.087 174.700 -0.199 0.000 0.993 18 T CA -0.616 61.348 62.100 -0.226 0.000 0.975 18 T CB 2.441 71.030 68.868 -0.465 0.000 0.981 18 T HN -0.085 nan 8.240 nan 0.000 0.439 19 D N 1.509 121.818 120.400 -0.152 0.000 2.456 19 D HA 0.260 4.900 4.640 0.000 0.000 0.219 19 D C 0.426 176.700 176.300 -0.043 0.000 1.126 19 D CA -0.477 53.505 54.000 -0.030 0.000 0.890 19 D CB 0.247 41.051 40.800 0.007 0.000 1.025 19 D HN 0.494 nan 8.370 nan 0.000 0.511 20 Y N 1.629 121.948 120.300 0.031 0.000 2.256 20 Y HA -0.206 4.344 4.550 0.000 0.000 0.288 20 Y C 2.284 178.163 175.900 -0.036 0.000 1.155 20 Y CA 1.159 59.250 58.100 -0.014 0.000 1.203 20 Y CB -0.063 38.369 38.460 -0.047 0.000 0.980 20 Y HN 0.641 nan 8.280 nan 0.000 0.530 21 H N -0.421 118.732 119.070 0.138 0.000 2.321 21 H HA -0.208 4.348 4.556 0.000 0.000 0.300 21 H C 2.113 177.469 175.328 0.046 0.000 1.087 21 H CA 1.965 58.060 56.048 0.078 0.000 1.319 21 H CB -0.107 29.688 29.762 0.054 0.000 1.379 21 H HN 0.441 nan 8.280 nan 0.000 0.501 22 Q N 0.813 120.696 119.800 0.139 0.000 2.245 22 Q HA -0.092 4.248 4.340 0.000 0.000 0.201 22 Q C 2.397 178.415 176.000 0.030 0.000 0.955 22 Q CA 0.550 56.394 55.803 0.069 0.000 0.870 22 Q CB 0.214 28.977 28.738 0.040 0.000 0.945 22 Q HN 0.244 nan 8.270 nan 0.000 0.461 23 R N -0.064 120.442 120.500 0.010 0.000 2.092 23 R HA -0.148 4.192 4.340 0.000 0.000 0.231 23 R C 2.174 178.480 176.300 0.010 0.000 1.119 23 R CA 1.100 57.189 56.100 -0.018 0.000 0.970 23 R CB -0.147 30.106 30.300 -0.078 0.000 0.864 23 R HN 0.322 nan 8.270 nan 0.000 0.440 24 L N 0.881 122.119 121.223 0.026 0.000 2.044 24 L HA -0.043 4.297 4.340 0.000 0.000 0.205 24 L C 2.053 178.935 176.870 0.019 0.000 1.075 24 L CA 1.728 56.579 54.840 0.019 0.000 0.747 24 L CB -0.372 41.685 42.059 -0.003 0.000 0.903 24 L HN 0.005 nan 8.230 nan 0.000 0.435 25 R N -1.219 119.299 120.500 0.030 0.000 2.120 25 R HA -0.117 4.223 4.340 0.000 0.000 0.234 25 R C 2.044 178.358 176.300 0.023 0.000 1.123 25 R CA 1.199 57.318 56.100 0.031 0.000 0.975 25 R CB -0.400 29.927 30.300 0.045 0.000 0.866 25 R HN 0.269 nan 8.270 nan 0.000 0.446 26 L N 0.172 121.406 121.223 0.019 0.000 2.109 26 L HA -0.025 4.315 4.340 0.000 0.000 0.207 26 L C 1.661 178.536 176.870 0.008 0.000 1.086 26 L CA 1.569 56.416 54.840 0.012 0.000 0.760 26 L CB -0.218 41.842 42.059 0.002 0.000 0.910 26 L HN 0.184 nan 8.230 nan 0.000 0.437 27 L N -1.230 119.997 121.223 0.007 0.000 2.478 27 L HA -0.138 4.202 4.340 0.000 0.000 0.223 27 L C 2.174 179.049 176.870 0.008 0.000 1.140 27 L CA 0.515 55.359 54.840 0.006 0.000 0.842 27 L CB -0.412 41.652 42.059 0.008 0.000 0.953 27 L HN 0.242 nan 8.230 nan 0.000 0.452 28 K N 0.081 120.487 120.400 0.010 0.000 2.283 28 K HA -0.115 4.205 4.320 0.000 0.000 0.202 28 K C 2.307 178.913 176.600 0.010 0.000 1.048 28 K CA 1.441 57.734 56.287 0.010 0.000 0.948 28 K CB -0.012 32.496 32.500 0.013 0.000 0.742 28 K HN 0.362 nan 8.250 nan 0.000 0.458 29 S N -0.403 115.304 115.700 0.011 0.000 2.402 29 S HA -0.051 4.419 4.470 0.000 0.000 0.229 29 S C 1.723 176.327 174.600 0.008 0.000 1.021 29 S CA 0.943 59.149 58.200 0.011 0.000 0.974 29 S CB -0.315 62.893 63.200 0.013 0.000 0.800 29 S HN 0.440 nan 8.310 nan 0.000 0.484 30 G N 0.982 109.785 108.800 0.006 0.000 2.179 30 G HA2 -0.258 3.703 3.960 0.000 0.000 0.260 30 G HA3 -0.258 3.703 3.960 0.000 0.000 0.260 30 G C -0.004 174.897 174.900 0.002 0.000 0.977 30 G CA 0.473 45.575 45.100 0.004 0.000 0.641 30 G HN 0.643 nan 8.290 nan 0.000 0.533 31 K N 0.473 120.875 120.400 0.003 0.000 2.106 31 K HA 0.556 4.876 4.320 0.000 0.000 0.246 31 K C -2.599 174.000 176.600 -0.002 0.000 0.987 31 K CA -2.027 54.261 56.287 0.001 0.000 0.904 31 K CB 1.059 33.561 32.500 0.004 0.000 1.071 31 K HN -0.027 nan 8.250 nan 0.000 0.453 32 P HA 0.141 nan 4.420 nan 0.000 0.275 32 P C -0.977 176.317 177.300 -0.011 0.000 1.227 32 P CA -0.191 62.903 63.100 -0.010 0.000 0.781 32 P CB 0.597 32.290 31.700 -0.013 0.000 0.906 33 R N 1.853 122.344 120.500 -0.015 0.000 2.308 33 R HA 0.325 4.665 4.340 0.000 0.000 0.305 33 R C -0.224 176.061 176.300 -0.024 0.000 1.053 33 R CA -0.847 55.242 56.100 -0.018 0.000 0.957 33 R CB 0.394 30.680 30.300 -0.024 0.000 1.022 33 R HN 0.378 nan 8.270 nan 0.000 0.461 34 L N 4.916 126.125 121.223 -0.023 0.000 2.389 34 L HA 0.177 4.517 4.340 0.000 0.000 0.265 34 L C -0.750 176.097 176.870 -0.039 0.000 1.167 34 L CA -0.219 54.602 54.840 -0.031 0.000 1.045 34 L CB 0.826 42.871 42.059 -0.025 0.000 1.351 34 L HN 0.315 nan 8.230 nan 0.000 0.419 35 V N 4.909 124.795 119.914 -0.047 0.000 2.409 35 V HA 0.229 4.349 4.120 0.000 0.000 0.270 35 V C 1.037 177.092 176.094 -0.066 0.000 1.019 35 V CA 0.328 62.593 62.300 -0.057 0.000 1.066 35 V CB -0.165 31.622 31.823 -0.060 0.000 1.021 35 V HN 0.846 nan 8.190 nan 0.000 0.476 36 A N 7.924 130.702 122.820 -0.070 0.000 2.294 36 A HA 0.726 5.046 4.320 0.000 0.000 0.316 36 A C 0.093 177.628 177.584 -0.082 0.000 1.359 36 A CA -0.645 51.346 52.037 -0.076 0.000 0.956 36 A CB 0.173 19.124 19.000 -0.082 0.000 1.155 36 A HN 0.656 nan 8.150 nan 0.000 0.544 37 R N 2.149 122.600 120.500 -0.082 0.000 2.670 37 R HA 0.529 4.869 4.340 0.000 0.000 0.289 37 R C -0.534 175.726 176.300 -0.066 0.000 0.965 37 R CA -0.446 55.607 56.100 -0.078 0.000 0.899 37 R CB 2.090 32.339 30.300 -0.085 0.000 1.173 37 R HN 0.792 nan 8.270 nan 0.000 0.456 38 K N 0.149 120.522 120.400 -0.045 0.000 2.354 38 K HA 0.648 4.968 4.320 0.000 0.000 0.238 38 K C -0.224 176.378 176.600 0.003 0.000 1.068 38 K CA -0.764 55.514 56.287 -0.016 0.000 0.925 38 K CB 1.638 34.131 32.500 -0.012 0.000 1.286 38 K HN 0.480 nan 8.250 nan 0.000 0.500 39 S N -1.120 114.601 115.700 0.035 0.000 2.611 39 S HA 0.184 4.654 4.470 0.000 0.000 0.268 39 S C -0.172 174.457 174.600 0.048 0.000 1.156 39 S CA -0.756 57.476 58.200 0.054 0.000 0.817 39 S CB 1.018 64.284 63.200 0.109 0.000 1.122 39 S HN 0.676 nan 8.310 nan 0.000 0.466 40 N N 1.319 120.042 118.700 0.038 0.000 2.084 40 N HA -0.037 4.703 4.740 0.000 0.000 0.190 40 N C 1.050 176.558 175.510 -0.003 0.000 1.030 40 N CA 1.277 54.339 53.050 0.019 0.000 0.849 40 N CB -0.139 38.358 38.487 0.017 0.000 1.012 40 N HN 0.530 nan 8.380 nan 0.000 0.423 41 K N -0.889 119.500 120.400 -0.019 0.000 2.334 41 K HA 0.119 4.439 4.320 0.000 0.000 0.195 41 K C 0.368 176.798 176.600 -0.283 0.000 1.045 41 K CA 0.354 56.550 56.287 -0.151 0.000 1.004 41 K CB 0.526 32.910 32.500 -0.192 0.000 0.837 41 K HN 0.214 nan 8.250 nan 0.000 0.510 42 H N -0.941 118.177 119.070 0.080 0.000 2.869 42 H HA 0.490 5.046 4.556 0.000 0.000 0.342 42 H C -1.057 174.323 175.328 0.087 0.000 1.250 42 H CA -0.791 55.336 56.048 0.132 0.000 1.217 42 H CB 2.165 32.112 29.762 0.308 0.000 1.917 42 H HN -0.339 nan 8.280 nan 0.000 0.586 43 V N 1.679 121.749 119.914 0.260 0.000 2.737 43 V HA 0.229 4.349 4.120 0.000 0.000 0.298 43 V C -0.422 175.679 176.094 0.012 0.000 1.163 43 V CA -0.816 61.533 62.300 0.083 0.000 0.925 43 V CB 2.501 34.363 31.823 0.065 0.000 1.037 43 V HN 0.784 nan 8.190 nan 0.000 0.433 44 R N 3.717 124.144 120.500 -0.122 0.000 2.902 44 R HA 0.999 5.339 4.340 0.000 0.000 0.258 44 R C -0.742 175.491 176.300 -0.113 0.000 1.071 44 R CA -0.671 55.322 56.100 -0.180 0.000 1.024 44 R CB 2.401 32.464 30.300 -0.396 0.000 1.184 44 R HN 0.868 nan 8.270 nan 0.000 0.492 45 A N 1.701 124.463 122.820 -0.098 0.000 2.476 45 A HA 0.325 4.645 4.320 0.000 0.000 0.280 45 A C -1.228 176.314 177.584 -0.070 0.000 1.081 45 A CA -0.795 51.195 52.037 -0.078 0.000 0.753 45 A CB 1.517 20.475 19.000 -0.070 0.000 1.248 45 A HN 0.745 nan 8.150 nan 0.000 0.424 46 Q N 1.212 120.972 119.800 -0.068 0.000 2.248 46 Q HA 0.629 4.969 4.340 0.000 0.000 0.263 46 Q C -1.106 174.867 176.000 -0.047 0.000 1.007 46 Q CA -0.924 54.846 55.803 -0.056 0.000 0.877 46 Q CB 2.219 30.922 28.738 -0.058 0.000 1.315 46 Q HN 0.532 nan 8.270 nan 0.000 0.454 47 L N 2.480 123.680 121.223 -0.039 0.000 2.366 47 L HA 0.418 4.758 4.340 0.000 0.000 0.266 47 L C -1.152 175.702 176.870 -0.028 0.000 1.010 47 L CA -0.375 54.445 54.840 -0.033 0.000 0.879 47 L CB 1.452 43.493 42.059 -0.030 0.000 1.228 47 L HN 0.436 nan 8.230 nan 0.000 0.439 48 V N 2.539 122.437 119.914 -0.028 0.000 2.427 48 V HA 0.512 4.632 4.120 0.000 0.000 0.286 48 V C 0.527 176.609 176.094 -0.019 0.000 1.034 48 V CA -0.351 61.935 62.300 -0.025 0.000 0.893 48 V CB 1.899 33.705 31.823 -0.029 0.000 0.982 48 V HN 0.711 nan 8.190 nan 0.000 0.452 49 T N 4.174 118.719 114.554 -0.015 0.000 2.940 49 T HA 0.637 4.987 4.350 0.000 0.000 0.288 49 T C -0.335 174.360 174.700 -0.009 0.000 1.033 49 T CA -0.388 61.706 62.100 -0.011 0.000 1.033 49 T CB 1.383 70.245 68.868 -0.009 0.000 1.079 49 T HN 0.389 nan 8.240 nan 0.000 0.496 50 L N 1.875 123.094 121.223 -0.006 0.000 2.475 50 L HA 0.724 5.064 4.340 0.000 0.000 0.250 50 L C 0.756 177.624 176.870 -0.002 0.000 1.224 50 L CA 0.805 55.644 54.840 -0.003 0.000 0.821 50 L CB 0.601 42.660 42.059 -0.000 0.000 1.141 50 L HN 0.855 nan 8.230 nan 0.000 0.494 51 G N 0.135 108.935 108.800 0.001 0.000 2.547 51 G HA2 0.433 4.393 3.960 0.000 0.000 0.291 51 G HA3 0.433 4.393 3.960 0.000 0.000 0.291 51 G C -2.502 172.400 174.900 0.003 0.000 1.471 51 G CA -0.364 44.736 45.100 0.001 0.000 0.798 51 G HN 0.421 nan 8.290 nan 0.000 0.504 52 P HA -0.029 nan 4.420 nan 0.000 0.215 52 P C 1.265 178.567 177.300 0.004 0.000 1.153 52 P CA 1.074 64.176 63.100 0.002 0.000 0.853 52 P CB 0.303 32.004 31.700 0.001 0.000 0.788 53 N N -1.412 117.290 118.700 0.004 0.000 2.282 53 N HA 0.186 4.926 4.740 0.000 0.000 0.185 53 N C 0.875 176.390 175.510 0.008 0.000 1.099 53 N CA 0.684 53.737 53.050 0.005 0.000 0.878 53 N CB 0.991 39.480 38.487 0.004 0.000 0.993 53 N HN 0.154 nan 8.380 nan 0.000 0.481 54 G N 0.269 109.073 108.800 0.007 0.000 2.315 54 G HA2 -0.012 3.948 3.960 0.000 0.000 0.294 54 G HA3 -0.012 3.948 3.960 0.000 0.000 0.294 54 G C -1.961 172.941 174.900 0.003 0.000 1.300 54 G CA -0.733 44.372 45.100 0.008 0.000 0.843 54 G HN -0.147 nan 8.290 nan 0.000 0.527 55 D N 0.274 120.673 120.400 -0.001 0.000 2.400 55 D HA 0.373 5.013 4.640 0.000 0.000 0.238 55 D C -0.611 175.684 176.300 -0.009 0.000 1.157 55 D CA 0.609 54.604 54.000 -0.008 0.000 0.889 55 D CB 1.170 41.961 40.800 -0.016 0.000 1.199 55 D HN 0.227 nan 8.370 nan 0.000 0.436 56 D N 0.402 120.796 120.400 -0.011 0.000 2.425 56 D HA 0.203 4.843 4.640 0.000 0.000 0.240 56 D C -0.799 175.493 176.300 -0.014 0.000 1.080 56 D CA -0.341 53.653 54.000 -0.010 0.000 0.836 56 D CB 1.203 41.998 40.800 -0.008 0.000 1.125 56 D HN 0.017 nan 8.370 nan 0.000 0.525 57 T N 3.868 118.412 114.554 -0.015 0.000 2.733 57 T HA 0.193 4.543 4.350 0.000 0.000 0.294 57 T C 1.469 176.160 174.700 -0.015 0.000 0.956 57 T CA -0.345 61.744 62.100 -0.018 0.000 0.987 57 T CB 0.973 69.828 68.868 -0.021 0.000 0.920 57 T HN 0.154 nan 8.240 nan 0.000 0.470 58 L N 2.462 123.676 121.223 -0.016 0.000 2.286 58 L HA 0.511 4.851 4.340 0.000 0.000 0.203 58 L C 1.269 178.131 176.870 -0.014 0.000 1.068 58 L CA 0.584 55.417 54.840 -0.013 0.000 0.811 58 L CB -0.413 41.639 42.059 -0.013 0.000 0.989 58 L HN 0.656 nan 8.230 nan 0.000 0.467 59 A N -1.254 121.555 122.820 -0.018 0.000 2.479 59 A HA 0.889 5.209 4.320 0.000 0.000 0.296 59 A C -0.449 177.121 177.584 -0.024 0.000 1.121 59 A CA 0.239 52.265 52.037 -0.019 0.000 0.743 59 A CB 1.574 20.560 19.000 -0.024 0.000 1.323 59 A HN 0.129 nan 8.150 nan 0.000 0.415 60 S N -1.323 114.364 115.700 -0.022 0.000 2.655 60 S HA 0.887 5.357 4.470 0.000 0.000 0.266 60 S C -0.913 173.677 174.600 -0.017 0.000 1.149 60 S CA -0.127 58.057 58.200 -0.027 0.000 0.818 60 S CB 0.974 64.159 63.200 -0.025 0.000 1.130 60 S HN 2.612 nan 8.310 nan 0.000 0.476 61 A N 1.067 123.877 122.820 -0.016 0.000 2.521 61 A HA 0.587 4.907 4.320 0.000 0.000 0.298 61 A C -1.514 176.088 177.584 0.030 0.000 1.044 61 A CA -0.486 51.557 52.037 0.010 0.000 0.911 61 A CB 0.472 19.461 19.000 -0.019 0.000 1.376 61 A HN 1.041 nan 8.150 nan 0.000 0.392 62 H N 2.009 121.055 119.070 -0.040 0.000 2.463 62 H HA 0.534 5.090 4.556 0.000 0.000 0.332 62 H C 1.542 176.847 175.328 -0.040 0.000 1.127 62 H CA 0.116 56.128 56.048 -0.060 0.000 1.238 62 H CB 2.085 31.785 29.762 -0.103 0.000 1.478 62 H HN 0.762 nan 8.280 nan 0.000 0.499 63 S N 1.924 117.873 115.700 0.415 0.000 2.442 63 S HA -0.205 4.265 4.470 0.000 0.000 0.236 63 S C 2.036 176.722 174.600 0.144 0.000 1.007 63 S CA 1.118 59.454 58.200 0.227 0.000 0.965 63 S CB -0.362 63.021 63.200 0.306 0.000 0.773 63 S HN 0.640 nan 8.310 nan 0.000 0.504 64 S N 3.481 119.098 115.700 -0.139 0.000 2.348 64 S HA -0.213 4.257 4.470 0.000 0.000 0.221 64 S C 1.413 175.968 174.600 -0.074 0.000 1.033 64 S CA 1.237 59.303 58.200 -0.224 0.000 1.010 64 S CB -1.224 61.516 63.200 -0.768 0.000 0.891 64 S HN 0.795 nan 8.310 nan 0.000 0.442 65 D N 0.821 121.177 120.400 -0.073 0.000 2.371 65 D HA 0.076 4.716 4.640 0.000 0.000 0.234 65 D C 1.463 177.811 176.300 0.080 0.000 1.049 65 D CA 0.015 54.011 54.000 -0.007 0.000 0.907 65 D CB -0.218 40.588 40.800 0.010 0.000 0.891 65 D HN 0.375 nan 8.370 nan 0.000 0.531 66 L N 0.608 121.880 121.223 0.082 0.000 2.109 66 L HA 0.195 4.535 4.340 0.000 0.000 0.207 66 L C 2.238 179.233 176.870 0.208 0.000 1.086 66 L CA 1.338 56.230 54.840 0.088 0.000 0.760 66 L CB -0.825 41.138 42.059 -0.161 0.000 0.910 66 L HN 0.148 nan 8.230 nan 0.000 0.437 67 A N -1.055 121.897 122.820 0.221 0.000 2.070 67 A HA -0.232 4.088 4.320 0.000 0.000 0.220 67 A C 2.234 179.896 177.584 0.130 0.000 1.159 67 A CA 1.429 53.621 52.037 0.259 0.000 0.656 67 A CB -0.682 18.426 19.000 0.179 0.000 0.800 67 A HN 0.604 nan 8.150 nan 0.000 0.453 68 E N -1.278 118.927 120.200 0.008 0.000 2.209 68 E HA -0.217 4.133 4.350 0.000 0.000 0.196 68 E C 0.926 177.333 176.600 -0.321 0.000 0.993 68 E CA 1.311 57.587 56.400 -0.206 0.000 0.819 68 E CB -0.149 29.329 29.700 -0.371 0.000 0.745 68 E HN 0.828 nan 8.360 nan 0.000 0.477 69 Y N -1.873 118.482 120.300 0.092 0.000 2.449 69 Y HA 0.310 4.860 4.550 0.000 0.000 0.254 69 Y C 1.488 177.475 175.900 0.145 0.000 1.140 69 Y CA 0.317 58.474 58.100 0.095 0.000 1.272 69 Y CB 1.664 40.167 38.460 0.071 0.000 1.114 69 Y HN 0.182 nan 8.280 nan 0.000 0.525 70 G N -2.204 106.780 108.800 0.307 0.000 2.870 70 G HA2 -0.190 3.770 3.960 0.000 0.000 0.216 70 G HA3 -0.190 3.770 3.960 0.000 0.000 0.216 70 G C -0.303 174.895 174.900 0.497 0.000 0.973 70 G CA -0.805 44.495 45.100 0.333 0.000 0.807 70 G HN 0.226 nan 8.290 nan 0.000 0.573 71 W N 1.839 123.252 121.300 0.188 0.000 2.251 71 W HA 0.470 5.130 4.660 0.000 0.000 0.327 71 W C 0.687 177.194 176.519 -0.021 0.000 1.361 71 W CA 0.656 58.021 57.345 0.032 0.000 1.234 71 W CB 0.821 30.263 29.460 -0.030 0.000 1.212 71 W HN 0.289 nan 8.180 nan 0.000 0.557 72 E N 3.400 123.312 120.200 -0.481 0.000 2.606 72 E HA 0.183 4.533 4.350 0.000 0.000 0.224 72 E C 0.316 176.344 176.600 -0.953 0.000 0.930 72 E CA 0.008 56.176 56.400 -0.386 0.000 1.125 72 E CB 0.589 30.327 29.700 0.063 0.000 1.123 72 E HN 0.387 nan 8.360 nan 0.000 0.522 73 A N 1.574 123.368 122.820 -1.710 0.000 2.240 73 A HA 0.563 4.883 4.320 0.000 0.000 0.292 73 A C -2.307 174.730 177.584 -0.912 0.000 1.121 73 A CA -1.118 49.894 52.037 -1.708 0.000 0.851 73 A CB -0.085 17.782 19.000 -1.888 0.000 1.167 73 A HN 0.005 nan 8.150 nan 0.000 0.503 74 P HA 0.179 nan 4.420 nan 0.000 0.274 74 P C 0.313 177.601 177.300 -0.019 0.000 1.264 74 P CA 0.595 63.480 63.100 -0.359 0.000 0.795 74 P CB 0.321 31.784 31.700 -0.396 0.000 1.064 75 T N -4.724 109.805 114.554 -0.041 0.000 3.339 75 T HA 0.460 4.810 4.350 0.000 0.000 0.292 75 T C 0.617 175.323 174.700 0.011 0.000 1.012 75 T CA -0.272 61.861 62.100 0.054 0.000 0.937 75 T CB -0.663 68.206 68.868 0.002 0.000 1.164 75 T HN 0.468 nan 8.240 nan 0.000 0.509 76 G N 1.696 110.505 108.800 0.015 0.000 4.867 76 G HA2 0.442 4.402 3.960 0.000 0.000 0.258 76 G HA3 0.442 4.402 3.960 0.000 0.000 0.258 76 G C -0.420 174.519 174.900 0.065 0.000 0.999 76 G CA -0.802 44.315 45.100 0.028 0.000 0.797 76 G HN 0.583 nan 8.290 nan 0.000 0.505 77 N N -1.470 117.291 118.700 0.102 0.000 3.091 77 N HA 0.499 5.239 4.740 0.000 0.000 0.329 77 N C 1.372 176.960 175.510 0.130 0.000 1.430 77 N CA -1.038 52.086 53.050 0.123 0.000 0.755 77 N CB 0.672 39.244 38.487 0.141 0.000 1.626 77 N HN -0.231 nan 8.380 nan 0.000 0.614 78 M N -0.947 118.739 119.600 0.142 0.000 2.086 78 M HA 0.015 4.495 4.480 0.000 0.000 0.261 78 M C -0.916 175.438 176.300 0.089 0.000 1.067 78 M CA 1.677 57.044 55.300 0.111 0.000 1.116 78 M CB -2.246 30.421 32.600 0.112 0.000 1.348 78 M HN 0.461 nan 8.290 nan 0.000 0.407 79 P HA -0.063 nan 4.420 nan 0.000 0.217 79 P C 1.914 179.327 177.300 0.188 0.000 1.150 79 P CA 1.289 64.460 63.100 0.118 0.000 0.832 79 P CB 0.000 31.865 31.700 0.275 0.000 0.787 80 S N -0.924 114.869 115.700 0.155 0.000 2.348 80 S HA -0.166 4.304 4.470 0.000 0.000 0.221 80 S C 1.975 176.576 174.600 0.002 0.000 1.033 80 S CA 1.436 59.634 58.200 -0.003 0.000 1.010 80 S CB -1.062 62.219 63.200 0.135 0.000 0.891 80 S HN 0.054 nan 8.310 nan 0.000 0.442 81 A N 0.309 123.175 122.820 0.077 0.000 1.865 81 A HA -0.142 4.179 4.320 0.000 0.000 0.217 81 A C 2.007 179.642 177.584 0.086 0.000 1.191 81 A CA 2.001 54.081 52.037 0.071 0.000 0.623 81 A CB -1.350 17.701 19.000 0.085 0.000 0.826 81 A HN 0.748 nan 8.150 nan 0.000 0.444 82 Y N 0.436 120.773 120.300 0.062 0.000 2.097 82 Y HA -0.210 4.340 4.550 0.000 0.000 0.282 82 Y C 2.009 177.958 175.900 0.082 0.000 1.152 82 Y CA 2.104 60.276 58.100 0.120 0.000 1.136 82 Y CB -0.414 38.182 38.460 0.226 0.000 0.975 82 Y HN 0.203 nan 8.280 nan 0.000 0.498 83 L N -0.458 120.885 121.223 0.199 0.000 2.187 83 L HA -0.260 4.080 4.340 0.000 0.000 0.213 83 L C 2.277 179.040 176.870 -0.178 0.000 1.100 83 L CA 1.807 56.624 54.840 -0.037 0.000 0.765 83 L CB -0.742 41.209 42.059 -0.180 0.000 0.904 83 L HN 0.322 nan 8.230 nan 0.000 0.437 84 T N -0.789 113.680 114.554 -0.142 0.000 2.812 84 T HA -0.076 4.274 4.350 0.000 0.000 0.264 84 T C 1.867 176.486 174.700 -0.134 0.000 1.042 84 T CA 1.146 63.179 62.100 -0.112 0.000 1.140 84 T CB -0.425 68.412 68.868 -0.052 0.000 0.870 84 T HN 0.541 nan 8.240 nan 0.000 0.445 85 G N 1.792 110.489 108.800 -0.171 0.000 2.446 85 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 85 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 85 G C 1.528 176.285 174.900 -0.238 0.000 1.168 85 G CA 0.898 45.881 45.100 -0.194 0.000 0.771 85 G HN 0.420 nan 8.290 nan 0.000 0.551 86 L N 0.071 121.080 121.223 -0.356 0.000 2.083 86 L HA 0.084 4.424 4.340 0.000 0.000 0.209 86 L C 2.496 179.253 176.870 -0.190 0.000 1.083 86 L CA 1.518 56.181 54.840 -0.295 0.000 0.752 86 L CB -0.590 41.269 42.059 -0.334 0.000 0.899 86 L HN 0.189 nan 8.230 nan 0.000 0.433 87 L N 0.036 121.150 121.223 -0.181 0.000 2.017 87 L HA -0.071 4.269 4.340 0.000 0.000 0.208 87 L C 2.555 179.360 176.870 -0.109 0.000 1.073 87 L CA 2.133 56.881 54.840 -0.154 0.000 0.745 87 L CB -1.236 40.742 42.059 -0.136 0.000 0.894 87 L HN 0.292 nan 8.230 nan 0.000 0.432 88 A N -0.551 122.211 122.820 -0.097 0.000 1.908 88 A HA -0.135 4.185 4.320 0.000 0.000 0.218 88 A C 2.341 179.880 177.584 -0.074 0.000 1.181 88 A CA 1.726 53.720 52.037 -0.073 0.000 0.627 88 A CB -1.641 17.316 19.000 -0.073 0.000 0.818 88 A HN 0.546 nan 8.150 nan 0.000 0.445 89 G N -0.437 108.307 108.800 -0.093 0.000 2.432 89 G HA2 -0.114 3.846 3.960 0.000 0.000 0.219 89 G HA3 -0.114 3.846 3.960 0.000 0.000 0.219 89 G C 1.536 176.394 174.900 -0.071 0.000 1.135 89 G CA 1.037 46.087 45.100 -0.083 0.000 0.767 89 G HN 0.449 nan 8.290 nan 0.000 0.550 90 L N -0.443 120.732 121.223 -0.080 0.000 2.044 90 L HA 0.037 4.377 4.340 0.000 0.000 0.205 90 L C 3.102 179.941 176.870 -0.052 0.000 1.075 90 L CA 0.828 55.626 54.840 -0.069 0.000 0.747 90 L CB -0.363 41.642 42.059 -0.090 0.000 0.903 90 L HN 0.088 nan 8.230 nan 0.000 0.435 91 R N 0.116 120.586 120.500 -0.049 0.000 2.159 91 R HA -0.144 4.196 4.340 0.000 0.000 0.237 91 R C 2.361 178.645 176.300 -0.026 0.000 1.131 91 R CA 1.208 57.290 56.100 -0.029 0.000 0.982 91 R CB -0.466 29.823 30.300 -0.019 0.000 0.868 91 R HN 0.380 nan 8.270 nan 0.000 0.453 92 A N 0.897 123.697 122.820 -0.034 0.000 1.872 92 A HA -0.150 4.170 4.320 0.000 0.000 0.214 92 A C 2.037 179.605 177.584 -0.027 0.000 1.187 92 A CA 0.877 52.896 52.037 -0.030 0.000 0.614 92 A CB -0.224 18.754 19.000 -0.036 0.000 0.826 92 A HN 0.165 nan 8.150 nan 0.000 0.442 93 Q N -0.268 119.514 119.800 -0.031 0.000 2.112 93 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 93 Q C 1.930 177.918 176.000 -0.020 0.000 0.987 93 Q CA 1.478 57.265 55.803 -0.026 0.000 0.858 93 Q CB -0.378 28.342 28.738 -0.030 0.000 0.905 93 Q HN 0.634 nan 8.270 nan 0.000 0.420 94 E N 0.304 120.492 120.200 -0.019 0.000 2.085 94 E HA -0.141 4.209 4.350 0.000 0.000 0.194 94 E C 1.618 178.211 176.600 -0.010 0.000 0.994 94 E CA 1.248 57.640 56.400 -0.013 0.000 0.801 94 E CB -0.103 29.591 29.700 -0.011 0.000 0.743 94 E HN 0.316 nan 8.360 nan 0.000 0.453 95 A N -0.609 122.204 122.820 -0.011 0.000 2.235 95 A HA 0.238 4.559 4.320 0.000 0.000 0.208 95 A C 1.625 179.203 177.584 -0.010 0.000 1.172 95 A CA 1.248 53.280 52.037 -0.009 0.000 0.786 95 A CB -0.123 18.870 19.000 -0.010 0.000 0.804 95 A HN 0.320 nan 8.150 nan 0.000 0.479 96 G N -1.870 106.923 108.800 -0.011 0.000 2.176 96 G HA2 -0.202 3.758 3.960 0.000 0.000 0.232 96 G HA3 -0.202 3.758 3.960 0.000 0.000 0.232 96 G C 0.202 175.095 174.900 -0.012 0.000 0.986 96 G CA -0.008 45.086 45.100 -0.010 0.000 0.643 96 G HN 0.744 nan 8.290 nan 0.000 0.522 97 V N 1.166 121.072 119.914 -0.014 0.000 2.485 97 V HA 0.243 4.363 4.120 0.000 0.000 0.287 97 V C 1.284 177.368 176.094 -0.017 0.000 1.022 97 V CA 1.264 63.554 62.300 -0.016 0.000 1.067 97 V CB 1.223 33.035 31.823 -0.019 0.000 0.967 97 V HN 0.500 nan 8.190 nan 0.000 0.479 98 E N 3.019 123.211 120.200 -0.014 0.000 2.434 98 E HA 0.133 4.483 4.350 0.000 0.000 0.207 98 E C 0.298 176.889 176.600 -0.014 0.000 0.929 98 E CA 0.141 56.532 56.400 -0.014 0.000 1.001 98 E CB 0.785 30.478 29.700 -0.010 0.000 1.016 98 E HN 0.939 nan 8.360 nan 0.000 0.502 99 E N 0.013 120.206 120.200 -0.012 0.000 2.390 99 E HA 0.748 5.098 4.350 0.000 0.000 0.277 99 E C -1.297 175.298 176.600 -0.008 0.000 0.939 99 E CA -1.084 55.311 56.400 -0.009 0.000 0.769 99 E CB 2.256 31.955 29.700 -0.001 0.000 1.251 99 E HN -0.003 nan 8.360 nan 0.000 0.450 100 A N 1.128 123.944 122.820 -0.006 0.000 2.593 100 A HA 0.677 4.997 4.320 0.000 0.000 0.290 100 A C -1.492 176.096 177.584 0.008 0.000 1.126 100 A CA -0.753 51.282 52.037 -0.004 0.000 0.695 100 A CB 1.996 20.988 19.000 -0.014 0.000 1.290 100 A HN 0.352 nan 8.150 nan 0.000 0.414 101 V N 1.277 121.196 119.914 0.009 0.000 2.443 101 V HA 0.374 4.494 4.120 0.000 0.000 0.293 101 V C -0.354 175.751 176.094 0.019 0.000 1.021 101 V CA -0.457 61.856 62.300 0.022 0.000 0.848 101 V CB 1.250 33.086 31.823 0.020 0.000 0.998 101 V HN 0.872 nan 8.190 nan 0.000 0.424 102 L N 4.468 125.713 121.223 0.036 0.000 2.584 102 L HA 0.261 4.601 4.340 0.000 0.000 0.272 102 L C -0.059 176.817 176.870 0.011 0.000 1.195 102 L CA 1.019 55.877 54.840 0.030 0.000 0.920 102 L CB 0.244 42.348 42.059 0.075 0.000 1.173 102 L HN 0.744 nan 8.230 nan 0.000 0.489 103 D N 4.914 125.303 120.400 -0.017 0.000 2.425 103 D HA 0.221 4.861 4.640 0.000 0.000 0.240 103 D C 0.550 176.814 176.300 -0.060 0.000 1.080 103 D CA -0.363 53.617 54.000 -0.034 0.000 0.836 103 D CB 1.001 41.778 40.800 -0.039 0.000 1.125 103 D HN 0.576 nan 8.370 nan 0.000 0.525 104 I N 1.039 121.564 120.570 -0.075 0.000 4.018 104 I HA 0.451 4.622 4.170 0.000 0.000 0.337 104 I C 1.122 177.184 176.117 -0.092 0.000 1.327 104 I CA -0.076 61.158 61.300 -0.111 0.000 1.100 104 I CB 0.105 37.998 38.000 -0.177 0.000 1.025 104 I HN 0.486 nan 8.210 nan 0.000 0.396 105 G N 3.046 111.802 108.800 -0.074 0.000 2.561 105 G HA2 -0.338 3.622 3.960 0.000 0.000 0.289 105 G HA3 -0.338 3.622 3.960 0.000 0.000 0.289 105 G C 0.315 175.180 174.900 -0.059 0.000 1.169 105 G CA 0.492 45.550 45.100 -0.070 0.000 0.980 105 G HN 0.346 nan 8.290 nan 0.000 0.550 106 L N 1.704 122.894 121.223 -0.054 0.000 2.611 106 L HA 0.247 4.587 4.340 0.000 0.000 0.229 106 L C 1.104 177.949 176.870 -0.043 0.000 1.137 106 L CA -0.093 54.723 54.840 -0.040 0.000 0.901 106 L CB -0.487 41.553 42.059 -0.032 0.000 1.098 106 L HN 0.340 nan 8.230 nan 0.000 0.456 107 N N -0.811 117.853 118.700 -0.061 0.000 2.513 107 N HA 0.162 4.902 4.740 0.000 0.000 0.274 107 N C -0.200 175.263 175.510 -0.077 0.000 1.189 107 N CA -0.189 52.817 53.050 -0.073 0.000 0.975 107 N CB 0.885 39.310 38.487 -0.103 0.000 1.157 107 N HN -0.047 nan 8.380 nan 0.000 0.465 108 S N 1.521 117.181 115.700 -0.066 0.000 2.537 108 S HA 0.216 4.686 4.470 0.000 0.000 0.275 108 S C -2.099 172.460 174.600 -0.068 0.000 1.272 108 S CA -0.967 57.207 58.200 -0.044 0.000 1.050 108 S CB 1.125 64.317 63.200 -0.013 0.000 0.961 108 S HN 0.426 nan 8.310 nan 0.000 0.496 109 P HA 0.125 nan 4.420 nan 0.000 0.249 109 P C -0.521 176.979 177.300 0.332 0.000 1.686 109 P CA -0.016 63.160 63.100 0.126 0.000 0.873 109 P CB -0.703 31.121 31.700 0.206 0.000 1.828 110 T N 2.415 117.094 114.554 0.208 0.000 2.870 110 T HA 0.175 4.525 4.350 0.000 0.000 0.300 110 T C -2.276 172.628 174.700 0.340 0.000 0.989 110 T CA -1.156 61.068 62.100 0.207 0.000 1.139 110 T CB -0.004 68.921 68.868 0.095 0.000 0.920 110 T HN 0.003 nan 8.240 nan 0.000 0.537 111 P HA 0.222 nan 4.420 nan 0.000 0.262 111 P C 0.926 178.296 177.300 0.117 0.000 1.199 111 P CA 0.773 63.933 63.100 0.099 0.000 0.763 111 P CB 0.235 31.946 31.700 0.017 0.000 0.790 112 G N 1.885 110.780 108.800 0.158 0.000 2.157 112 G HA2 -0.231 3.729 3.960 0.000 0.000 0.239 112 G HA3 -0.231 3.729 3.960 0.000 0.000 0.239 112 G C 0.527 175.517 174.900 0.150 0.000 0.982 112 G CA -0.162 45.009 45.100 0.118 0.000 0.650 112 G HN 0.529 nan 8.290 nan 0.000 0.527 113 S N -0.312 115.539 115.700 0.251 0.000 2.580 113 S HA 0.284 4.754 4.470 0.000 0.000 0.266 113 S C 1.597 176.254 174.600 0.094 0.000 1.354 113 S CA 0.438 58.708 58.200 0.116 0.000 1.008 113 S CB 0.956 64.159 63.200 0.006 0.000 0.898 113 S HN 0.429 nan 8.310 nan 0.000 0.555 114 K N 0.727 121.146 120.400 0.031 0.000 2.288 114 K HA -0.071 4.249 4.320 0.000 0.000 0.201 114 K C 1.925 178.531 176.600 0.010 0.000 1.048 114 K CA 1.034 57.345 56.287 0.041 0.000 0.956 114 K CB -0.380 32.139 32.500 0.031 0.000 0.746 114 K HN 0.579 nan 8.250 nan 0.000 0.461 115 V N -1.800 118.061 119.914 -0.088 0.000 2.453 115 V HA -0.148 3.972 4.120 0.000 0.000 0.247 115 V C 1.866 177.904 176.094 -0.094 0.000 1.048 115 V CA 1.281 63.485 62.300 -0.161 0.000 1.049 115 V CB -0.897 30.732 31.823 -0.323 0.000 0.672 115 V HN 0.118 nan 8.190 nan 0.000 0.457 116 F N 1.177 121.152 119.950 0.041 0.000 2.325 116 F HA 0.206 4.733 4.527 0.000 0.000 0.299 116 F C 2.685 178.537 175.800 0.088 0.000 1.090 116 F CA 0.832 58.867 58.000 0.058 0.000 1.392 116 F CB -0.267 38.767 39.000 0.057 0.000 1.053 116 F HN 0.247 nan 8.300 nan 0.000 0.521 117 A N 0.556 123.533 122.820 0.262 0.000 1.929 117 A HA -0.097 4.223 4.320 0.000 0.000 0.216 117 A C 2.121 179.827 177.584 0.203 0.000 1.176 117 A CA 1.139 53.332 52.037 0.260 0.000 0.628 117 A CB -0.813 18.313 19.000 0.210 0.000 0.816 117 A HN 0.365 nan 8.150 nan 0.000 0.444 118 I N -0.543 120.087 120.570 0.100 0.000 2.202 118 I HA -0.297 3.873 4.170 0.000 0.000 0.242 118 I C 2.817 178.934 176.117 -0.001 0.000 1.091 118 I CA 1.793 63.098 61.300 0.008 0.000 1.368 118 I CB -0.408 37.580 38.000 -0.020 0.000 1.058 118 I HN 0.544 nan 8.210 nan 0.000 0.410 119 Q N 1.234 121.073 119.800 0.065 0.000 2.096 119 Q HA -0.303 4.037 4.340 0.000 0.000 0.204 119 Q C 2.119 178.149 176.000 0.051 0.000 0.982 119 Q CA 2.091 57.936 55.803 0.070 0.000 0.850 119 Q CB -0.107 28.736 28.738 0.175 0.000 0.901 119 Q HN 0.503 nan 8.270 nan 0.000 0.422 120 E N -0.911 119.369 120.200 0.133 0.000 2.085 120 E HA -0.177 4.173 4.350 0.000 0.000 0.194 120 E C 1.841 178.503 176.600 0.104 0.000 0.994 120 E CA 1.263 57.770 56.400 0.179 0.000 0.801 120 E CB -0.342 29.573 29.700 0.359 0.000 0.743 120 E HN 0.539 nan 8.360 nan 0.000 0.453 121 G N 0.501 109.230 108.800 -0.120 0.000 2.404 121 G HA2 -0.228 3.732 3.960 0.000 0.000 0.215 121 G HA3 -0.228 3.732 3.960 0.000 0.000 0.215 121 G C 1.661 176.390 174.900 -0.285 0.000 1.174 121 G CA 0.821 45.575 45.100 -0.576 0.000 0.780 121 G HN 0.409 nan 8.290 nan 0.000 0.537 122 A N 0.649 123.360 122.820 -0.181 0.000 1.972 122 A HA 0.056 4.376 4.320 0.000 0.000 0.219 122 A C 2.378 179.899 177.584 -0.104 0.000 1.169 122 A CA 1.234 53.194 52.037 -0.127 0.000 0.635 122 A CB -0.312 18.633 19.000 -0.092 0.000 0.810 122 A HN 0.405 nan 8.150 nan 0.000 0.446 123 I N -0.518 119.989 120.570 -0.105 0.000 2.286 123 I HA -0.191 3.979 4.170 0.000 0.000 0.245 123 I C 1.788 177.853 176.117 -0.086 0.000 1.104 123 I CA 1.401 62.627 61.300 -0.125 0.000 1.397 123 I CB -0.505 37.362 38.000 -0.223 0.000 1.072 123 I HN 0.182 nan 8.210 nan 0.000 0.417 124 D N 1.323 121.693 120.400 -0.050 0.000 2.178 124 D HA -0.142 4.498 4.640 0.000 0.000 0.201 124 D C 2.197 178.479 176.300 -0.030 0.000 0.980 124 D CA 1.321 55.319 54.000 -0.005 0.000 0.842 124 D CB -0.098 40.767 40.800 0.109 0.000 0.948 124 D HN 0.316 nan 8.370 nan 0.000 0.472 125 A N -0.486 122.295 122.820 -0.064 0.000 2.125 125 A HA 0.253 4.573 4.320 0.000 0.000 0.219 125 A C 1.804 179.356 177.584 -0.053 0.000 1.156 125 A CA 1.579 53.575 52.037 -0.067 0.000 0.671 125 A CB -0.266 18.679 19.000 -0.091 0.000 0.794 125 A HN 0.332 nan 8.150 nan 0.000 0.459 126 G N -2.817 105.952 108.800 -0.051 0.000 2.151 126 G HA2 -0.035 3.925 3.960 0.000 0.000 0.140 126 G HA3 -0.035 3.925 3.960 0.000 0.000 0.140 126 G C -0.268 174.606 174.900 -0.044 0.000 1.020 126 G CA 0.001 45.076 45.100 -0.042 0.000 0.688 126 G HN 0.353 nan 8.290 nan 0.000 0.500 127 L N 1.170 122.360 121.223 -0.055 0.000 2.387 127 L HA 0.686 5.026 4.340 0.000 0.000 0.266 127 L C -0.432 176.405 176.870 -0.056 0.000 1.059 127 L CA -0.725 54.084 54.840 -0.051 0.000 0.801 127 L CB 1.224 43.249 42.059 -0.056 0.000 1.223 127 L HN 0.092 nan 8.230 nan 0.000 0.456 128 D N 3.583 123.961 120.400 -0.037 0.000 2.472 128 D HA 0.407 5.047 4.640 0.000 0.000 0.234 128 D C -0.690 175.604 176.300 -0.010 0.000 1.088 128 D CA 0.140 54.126 54.000 -0.022 0.000 0.882 128 D CB 1.048 41.846 40.800 -0.002 0.000 1.037 128 D HN 0.243 nan 8.370 nan 0.000 0.520 129 I N 1.938 122.495 120.570 -0.022 0.000 2.498 129 I HA 0.241 4.411 4.170 0.000 0.000 0.290 129 I C -2.426 173.767 176.117 0.126 0.000 1.032 129 I CA -2.366 58.947 61.300 0.020 0.000 1.073 129 I CB 2.456 40.449 38.000 -0.012 0.000 1.251 129 I HN -0.150 nan 8.210 nan 0.000 0.426 130 P HA 0.048 nan 4.420 nan 0.000 0.263 130 P C -0.991 176.439 177.300 0.218 0.000 1.247 130 P CA 0.464 63.665 63.100 0.168 0.000 0.876 130 P CB -0.099 31.654 31.700 0.087 0.000 0.928 131 H N 1.662 120.743 119.070 0.018 0.000 2.896 131 H HA 0.613 5.169 4.556 0.000 0.000 0.318 131 H C -0.839 174.475 175.328 -0.023 0.000 1.409 131 H CA -1.276 54.779 56.048 0.012 0.000 1.328 131 H CB 1.065 30.839 29.762 0.020 0.000 1.940 131 H HN 0.050 nan 8.280 nan 0.000 0.665 132 N N 0.184 118.814 118.700 -0.116 0.000 2.621 132 N HA 0.110 4.850 4.740 0.000 0.000 0.271 132 N C -0.056 175.363 175.510 -0.152 0.000 1.181 132 N CA -0.318 52.610 53.050 -0.204 0.000 0.805 132 N CB 0.864 39.252 38.487 -0.166 0.000 1.351 132 N HN 0.512 nan 8.380 nan 0.000 0.539 133 D N 1.111 121.431 120.400 -0.133 0.000 2.170 133 D HA -0.260 4.380 4.640 0.000 0.000 0.193 133 D C 0.377 176.644 176.300 -0.054 0.000 1.004 133 D CA 1.936 55.914 54.000 -0.036 0.000 0.860 133 D CB 0.155 40.937 40.800 -0.030 0.000 0.931 133 D HN 0.795 nan 8.370 nan 0.000 0.448 134 D N -0.155 120.195 120.400 -0.085 0.000 2.363 134 D HA -0.037 4.604 4.640 0.000 0.000 0.226 134 D C 1.501 177.730 176.300 -0.119 0.000 1.020 134 D CA 0.010 53.963 54.000 -0.078 0.000 0.892 134 D CB 0.290 41.052 40.800 -0.064 0.000 0.900 134 D HN 0.054 nan 8.370 nan 0.000 0.531 135 V N 0.038 119.829 119.914 -0.204 0.000 3.590 135 V HA 0.203 4.323 4.120 0.000 0.000 0.265 135 V C 0.478 176.348 176.094 -0.374 0.000 1.239 135 V CA 0.008 62.095 62.300 -0.355 0.000 1.117 135 V CB -0.106 31.355 31.823 -0.602 0.000 0.818 135 V HN 0.211 nan 8.190 nan 0.000 0.451 136 L N 1.044 122.150 121.223 -0.195 0.000 2.418 136 L HA 0.577 4.918 4.340 0.000 0.000 0.265 136 L C 0.709 177.595 176.870 0.026 0.000 1.143 136 L CA 0.015 54.836 54.840 -0.031 0.000 0.809 136 L CB 0.691 42.787 42.059 0.062 0.000 1.124 136 L HN 0.179 nan 8.230 nan 0.000 0.456 137 A N 1.504 124.373 122.820 0.083 0.000 2.366 137 A HA 0.191 4.511 4.320 0.000 0.000 0.249 137 A C -0.144 177.485 177.584 0.076 0.000 1.084 137 A CA -0.619 51.449 52.037 0.051 0.000 0.794 137 A CB 0.112 19.129 19.000 0.028 0.000 1.034 137 A HN 0.835 nan 8.150 nan 0.000 0.491 138 D N 0.558 120.985 120.400 0.044 0.000 2.372 138 D HA -0.116 4.524 4.640 0.000 0.000 0.243 138 D C 1.015 177.399 176.300 0.140 0.000 1.121 138 D CA -0.511 53.545 54.000 0.092 0.000 0.898 138 D CB 0.480 41.312 40.800 0.053 0.000 1.202 138 D HN 0.806 nan 8.370 nan 0.000 0.428 139 W N 1.576 122.855 121.300 -0.036 0.000 2.290 139 W HA -0.309 4.351 4.660 0.000 0.000 0.318 139 W C 1.682 178.147 176.519 -0.089 0.000 1.248 139 W CA 1.023 58.336 57.345 -0.054 0.000 1.263 139 W CB 0.168 29.618 29.460 -0.016 0.000 1.147 139 W HN 0.452 nan 8.180 nan 0.000 0.494 140 Q N -0.108 119.620 119.800 -0.119 0.000 2.119 140 Q HA -0.213 4.127 4.340 0.000 0.000 0.201 140 Q C 2.155 178.012 176.000 -0.238 0.000 0.972 140 Q CA 1.585 57.252 55.803 -0.227 0.000 0.847 140 Q CB -0.783 27.918 28.738 -0.062 0.000 0.903 140 Q HN 0.457 nan 8.270 nan 0.000 0.433 141 R N 0.151 120.554 120.500 -0.161 0.000 2.148 141 R HA -0.068 4.272 4.340 0.000 0.000 0.227 141 R C 1.756 177.936 176.300 -0.200 0.000 1.103 141 R CA 1.414 57.427 56.100 -0.145 0.000 0.983 141 R CB 0.123 30.260 30.300 -0.272 0.000 0.874 141 R HN 0.154 nan 8.270 nan 0.000 0.451 142 T N 0.178 114.516 114.554 -0.361 0.000 2.904 142 T HA -0.014 4.336 4.350 0.000 0.000 0.267 142 T C 1.670 175.734 174.700 -1.061 0.000 1.059 142 T CA 0.823 62.606 62.100 -0.528 0.000 1.137 142 T CB -0.071 68.474 68.868 -0.537 0.000 0.879 142 T HN 0.301 nan 8.240 nan 0.000 0.467 143 R N 0.308 120.091 120.500 -1.195 0.000 2.148 143 R HA 0.097 4.437 4.340 0.000 0.000 0.223 143 R C 1.692 177.622 176.300 -0.616 0.000 1.088 143 R CA 0.814 56.110 56.100 -1.341 0.000 0.985 143 R CB -0.046 29.785 30.300 -0.782 0.000 0.880 143 R HN 0.507 nan 8.270 nan 0.000 0.451 144 G N -0.820 107.797 108.800 -0.305 0.000 2.131 144 G HA2 -0.248 3.712 3.960 0.000 0.000 0.201 144 G HA3 -0.248 3.712 3.960 0.000 0.000 0.201 144 G C 0.704 175.536 174.900 -0.114 0.000 1.000 144 G CA 0.212 45.239 45.100 -0.121 0.000 0.680 144 G HN 0.408 nan 8.290 nan 0.000 0.514 145 A N 0.673 123.470 122.820 -0.038 0.000 1.933 145 A HA -0.011 4.309 4.320 0.000 0.000 0.218 145 A C 2.073 179.661 177.584 0.008 0.000 1.175 145 A CA 2.245 54.270 52.037 -0.019 0.000 0.628 145 A CB -0.720 18.271 19.000 -0.016 0.000 0.814 145 A HN 1.312 nan 8.150 nan 0.000 0.444 146 H N -1.061 117.978 119.070 -0.052 0.000 2.489 146 H HA 0.030 4.586 4.556 0.000 0.000 0.293 146 H C 1.847 177.179 175.328 0.006 0.000 1.066 146 H CA 1.337 57.366 56.048 -0.031 0.000 1.305 146 H CB -0.636 29.094 29.762 -0.052 0.000 1.386 146 H HN 0.490 nan 8.280 nan 0.000 0.551 147 I N 0.710 120.952 120.570 -0.547 0.000 2.480 147 I HA -0.066 4.104 4.170 0.000 0.000 0.251 147 I C 2.586 178.634 176.117 -0.115 0.000 1.124 147 I CA 0.834 61.936 61.300 -0.330 0.000 1.444 147 I CB -0.223 37.560 38.000 -0.362 0.000 1.098 147 I HN 0.320 nan 8.210 nan 0.000 0.428 148 A N 0.178 122.935 122.820 -0.105 0.000 1.929 148 A HA -0.179 4.142 4.320 0.000 0.000 0.216 148 A C 2.055 179.618 177.584 -0.035 0.000 1.176 148 A CA 1.306 53.300 52.037 -0.072 0.000 0.628 148 A CB -0.488 18.482 19.000 -0.050 0.000 0.816 148 A HN 0.464 nan 8.150 nan 0.000 0.444 149 E N -1.721 118.479 120.200 0.001 0.000 2.268 149 E HA -0.156 4.194 4.350 0.000 0.000 0.195 149 E C 1.624 178.281 176.600 0.093 0.000 0.995 149 E CA 0.880 57.300 56.400 0.034 0.000 0.836 149 E CB -0.173 29.553 29.700 0.044 0.000 0.763 149 E HN 0.752 nan 8.360 nan 0.000 0.491 150 Y N 1.672 121.927 120.300 -0.074 0.000 2.286 150 Y HA -0.099 4.452 4.550 0.000 0.000 0.293 150 Y C 1.815 177.664 175.900 -0.084 0.000 1.124 150 Y CA 0.875 58.934 58.100 -0.068 0.000 1.178 150 Y CB 0.040 38.452 38.460 -0.080 0.000 1.010 150 Y HN -0.048 nan 8.280 nan 0.000 0.536 151 D N -0.122 120.208 120.400 -0.117 0.000 2.312 151 D HA -0.160 4.480 4.640 0.000 0.000 0.211 151 D C 1.578 177.788 176.300 -0.150 0.000 0.964 151 D CA 0.738 54.607 54.000 -0.219 0.000 0.877 151 D CB 0.216 40.887 40.800 -0.215 0.000 0.924 151 D HN 0.371 nan 8.370 nan 0.000 0.515 152 E N 0.708 120.859 120.200 -0.083 0.000 2.106 152 E HA -0.119 4.231 4.350 0.000 0.000 0.192 152 E C 0.569 177.132 176.600 -0.062 0.000 0.984 152 E CA 0.838 57.205 56.400 -0.056 0.000 0.806 152 E CB -0.121 29.567 29.700 -0.020 0.000 0.750 152 E HN 0.321 nan 8.360 nan 0.000 0.458 153 Q N 0.633 120.391 119.800 -0.069 0.000 3.184 153 Q HA 0.094 4.434 4.340 0.000 0.000 0.288 153 Q C 0.231 176.144 176.000 -0.145 0.000 1.412 153 Q CA -0.515 55.244 55.803 -0.073 0.000 0.991 153 Q CB 0.343 29.066 28.738 -0.026 0.000 1.688 153 Q HN 0.189 nan 8.270 nan 0.000 0.554 154 L N 0.954 122.106 121.223 -0.118 0.000 2.296 154 L HA -0.071 4.269 4.340 0.000 0.000 0.219 154 L C 1.487 178.295 176.870 -0.103 0.000 1.196 154 L CA 2.013 56.776 54.840 -0.127 0.000 2.661 154 L CB -0.244 41.755 42.059 -0.100 0.000 2.461 154 L HN 0.738 nan 8.230 nan 0.000 1.064 155 E N -1.663 118.492 120.200 -0.075 0.000 4.851 155 E HA -0.261 4.089 4.350 0.000 0.000 0.236 155 E C -0.472 176.094 176.600 -0.058 0.000 0.875 155 E CA 1.429 57.794 56.400 -0.057 0.000 1.939 155 E CB -0.865 28.805 29.700 -0.050 0.000 1.780 155 E HN 0.694 nan 8.360 nan 0.000 0.453 156 E N 0.466 120.620 120.200 -0.077 0.000 2.313 156 E HA 0.331 4.681 4.350 0.000 0.000 0.280 156 E C -2.733 173.811 176.600 -0.094 0.000 0.898 156 E CA -1.810 54.548 56.400 -0.070 0.000 0.803 156 E CB 1.997 31.660 29.700 -0.061 0.000 1.286 156 E HN -0.019 nan 8.360 nan 0.000 0.401 157 P HA -0.103 nan 4.420 nan 0.000 0.264 157 P C 0.322 177.566 177.300 -0.095 0.000 1.179 157 P CA -0.091 62.959 63.100 -0.084 0.000 0.763 157 P CB 0.596 32.272 31.700 -0.039 0.000 0.806 158 L N 4.038 125.163 121.223 -0.165 0.000 2.072 158 L HA 0.005 4.345 4.340 0.000 0.000 0.205 158 L C 0.290 177.175 176.870 0.026 0.000 1.079 158 L CA 1.714 56.444 54.840 -0.183 0.000 0.752 158 L CB -0.680 41.145 42.059 -0.391 0.000 0.906 158 L HN 0.247 nan 8.230 nan 0.000 0.436 159 Y N -0.392 119.900 120.300 -0.013 0.000 2.326 159 Y HA 0.286 4.836 4.550 0.000 0.000 0.337 159 Y C 1.611 177.511 175.900 0.001 0.000 1.023 159 Y CA -0.710 57.393 58.100 0.005 0.000 1.143 159 Y CB 1.141 39.629 38.460 0.047 0.000 1.183 159 Y HN 0.009 nan 8.280 nan 0.000 0.485 160 S N 2.912 118.705 115.700 0.154 0.000 2.349 160 S HA -0.024 4.446 4.470 0.000 0.000 0.216 160 S C 1.140 175.780 174.600 0.066 0.000 1.033 160 S CA 0.936 59.180 58.200 0.074 0.000 1.021 160 S CB -0.643 62.580 63.200 0.039 0.000 0.968 160 S HN 0.928 nan 8.310 nan 0.000 0.426 161 G N 1.907 110.733 108.800 0.044 0.000 2.365 161 G HA2 0.192 4.153 3.960 0.000 0.000 0.249 161 G HA3 0.192 4.153 3.960 0.000 0.000 0.249 161 G C -0.609 174.343 174.900 0.086 0.000 1.288 161 G CA -0.350 44.771 45.100 0.035 0.000 0.887 161 G HN 0.511 nan 8.290 nan 0.000 0.524 162 D N 2.026 122.474 120.400 0.080 0.000 2.363 162 D HA 0.002 4.642 4.640 0.000 0.000 0.263 162 D C 0.175 176.575 176.300 0.165 0.000 1.258 162 D CA -0.125 53.938 54.000 0.105 0.000 0.907 162 D CB 0.464 41.295 40.800 0.052 0.000 1.107 162 D HN 0.202 nan 8.370 nan 0.000 0.495 163 F N 4.051 124.028 119.950 0.046 0.000 2.514 163 F HA 0.118 4.645 4.527 0.000 0.000 0.281 163 F C -0.492 175.333 175.800 0.042 0.000 1.060 163 F CA 0.306 58.326 58.000 0.035 0.000 1.397 163 F CB 0.396 39.436 39.000 0.066 0.000 1.129 163 F HN 0.412 nan 8.300 nan 0.000 0.620 164 D N -1.254 119.077 120.400 -0.116 0.000 3.064 164 D HA 0.251 4.892 4.640 0.000 0.000 0.288 164 D C 0.214 176.443 176.300 -0.118 0.000 1.140 164 D CA -0.006 53.860 54.000 -0.224 0.000 0.725 164 D CB 0.222 40.741 40.800 -0.467 0.000 1.295 164 D HN 0.171 nan 8.370 nan 0.000 0.448 165 A N 0.531 123.279 122.820 -0.119 0.000 1.825 165 A HA 0.367 4.687 4.320 0.000 0.000 0.214 165 A C 1.988 179.496 177.584 -0.126 0.000 1.206 165 A CA 2.596 54.573 52.037 -0.099 0.000 0.609 165 A CB -1.172 17.778 19.000 -0.084 0.000 0.851 165 A HN 1.173 nan 8.150 nan 0.000 0.445 166 A N -1.070 121.674 122.820 -0.127 0.000 2.278 166 A HA 0.386 4.706 4.320 0.000 0.000 0.212 166 A C -0.116 177.392 177.584 -0.128 0.000 1.213 166 A CA 0.529 52.493 52.037 -0.123 0.000 0.840 166 A CB -0.468 18.477 19.000 -0.091 0.000 0.866 166 A HN 0.568 nan 8.150 nan 0.000 0.489 167 D N -2.174 118.137 120.400 -0.147 0.000 10.890 167 D HA -0.151 4.489 4.640 0.000 0.000 0.359 167 D C -0.706 175.571 176.300 -0.039 0.000 3.118 167 D CA 1.069 55.026 54.000 -0.072 0.000 2.613 167 D CB -0.472 40.294 40.800 -0.057 0.000 1.178 167 D HN 0.261 nan 8.370 nan 0.000 0.941 168 L N 1.239 122.525 121.223 0.105 0.000 2.427 168 L HA 0.287 4.627 4.340 0.000 0.000 0.264 168 L C -1.788 175.225 176.870 0.239 0.000 0.989 168 L CA -1.504 53.412 54.840 0.127 0.000 0.865 168 L CB 2.233 44.334 42.059 0.070 0.000 1.209 168 L HN 0.132 nan 8.230 nan 0.000 0.430 169 P HA 0.003 nan 4.420 nan 0.000 0.241 169 P C 0.722 178.182 177.300 0.265 0.000 1.191 169 P CA 0.501 63.703 63.100 0.170 0.000 0.771 169 P CB 0.478 32.202 31.700 0.038 0.000 0.929 170 E N -2.071 118.263 120.200 0.223 0.000 2.285 170 E HA -0.140 4.210 4.350 0.000 0.000 0.194 170 E C 1.707 178.475 176.600 0.279 0.000 0.997 170 E CA 0.663 57.188 56.400 0.208 0.000 0.845 170 E CB -0.718 29.051 29.700 0.115 0.000 0.782 170 E HN 0.462 nan 8.360 nan 0.000 0.491 171 H N -1.157 118.060 119.070 0.245 0.000 2.389 171 H HA -0.131 4.425 4.556 0.000 0.000 0.299 171 H C 1.745 177.334 175.328 0.436 0.000 1.081 171 H CA 1.184 57.405 56.048 0.288 0.000 1.345 171 H CB 0.008 29.925 29.762 0.258 0.000 1.393 171 H HN 0.242 nan 8.280 nan 0.000 0.520 172 F N 1.620 121.875 119.950 0.508 0.000 2.095 172 F HA -0.237 4.291 4.527 0.000 0.000 0.298 172 F C 1.852 177.814 175.800 0.270 0.000 1.104 172 F CA 1.838 60.085 58.000 0.413 0.000 1.232 172 F CB -0.335 38.791 39.000 0.211 0.000 0.987 172 F HN 0.196 nan 8.300 nan 0.000 0.475 173 D N 0.526 121.043 120.400 0.195 0.000 2.104 173 D HA -0.198 4.442 4.640 0.000 0.000 0.194 173 D C 2.119 178.440 176.300 0.035 0.000 0.994 173 D CA 1.819 55.853 54.000 0.058 0.000 0.830 173 D CB -0.574 40.326 40.800 0.167 0.000 0.959 173 D HN 0.522 nan 8.370 nan 0.000 0.452 174 E N 0.129 120.400 120.200 0.118 0.000 2.038 174 E HA -0.177 4.173 4.350 0.000 0.000 0.195 174 E C 2.116 178.780 176.600 0.106 0.000 1.000 174 E CA 0.520 56.981 56.400 0.102 0.000 0.803 174 E CB -0.123 29.631 29.700 0.090 0.000 0.750 174 E HN 0.090 nan 8.360 nan 0.000 0.448 175 L N 1.362 122.696 121.223 0.185 0.000 2.093 175 L HA -0.127 4.213 4.340 0.000 0.000 0.208 175 L C 2.386 179.243 176.870 -0.022 0.000 1.085 175 L CA 1.634 56.563 54.840 0.149 0.000 0.755 175 L CB -0.385 41.849 42.059 0.291 0.000 0.904 175 L HN -0.045 nan 8.230 nan 0.000 0.435 176 R N -0.398 120.012 120.500 -0.151 0.000 2.096 176 R HA -0.222 4.118 4.340 0.000 0.000 0.235 176 R C 2.238 178.504 176.300 -0.057 0.000 1.127 176 R CA 1.851 57.853 56.100 -0.164 0.000 0.968 176 R CB -0.370 29.719 30.300 -0.352 0.000 0.861 176 R HN 0.591 nan 8.270 nan 0.000 0.440 177 E N -0.523 119.658 120.200 -0.032 0.000 2.204 177 E HA -0.114 4.236 4.350 0.000 0.000 0.194 177 E C 1.157 177.756 176.600 -0.001 0.000 0.989 177 E CA 1.495 57.894 56.400 -0.000 0.000 0.824 177 E CB 0.142 29.854 29.700 0.019 0.000 0.756 177 E HN 0.378 nan 8.360 nan 0.000 0.477 178 T N 1.214 115.769 114.554 0.002 0.000 2.821 178 T HA -0.068 4.282 4.350 0.000 0.000 0.267 178 T C 1.828 176.498 174.700 -0.049 0.000 1.046 178 T CA 0.823 62.925 62.100 0.004 0.000 1.139 178 T CB -0.028 68.867 68.868 0.045 0.000 0.871 178 T HN 0.166 nan 8.240 nan 0.000 0.454 179 L N -0.018 121.153 121.223 -0.086 0.000 2.131 179 L HA 0.081 4.421 4.340 0.000 0.000 0.206 179 L C 2.271 179.089 176.870 -0.087 0.000 1.087 179 L CA 0.536 55.293 54.840 -0.138 0.000 0.767 179 L CB -0.495 41.468 42.059 -0.160 0.000 0.917 179 L HN 0.179 nan 8.230 nan 0.000 0.441 180 L N 0.063 121.257 121.223 -0.048 0.000 2.191 180 L HA -0.123 4.218 4.340 0.000 0.000 0.212 180 L C 0.865 177.720 176.870 -0.026 0.000 1.103 180 L CA 1.051 55.873 54.840 -0.029 0.000 0.769 180 L CB -0.578 41.476 42.059 -0.010 0.000 0.908 180 L HN 0.201 nan 8.230 nan 0.000 0.438 181 D N -1.274 119.112 120.400 -0.024 0.000 2.455 181 D HA 0.094 4.734 4.640 0.000 0.000 0.241 181 D C 1.515 177.805 176.300 -0.018 0.000 1.138 181 D CA 0.784 54.776 54.000 -0.013 0.000 0.877 181 D CB 1.312 42.111 40.800 -0.003 0.000 1.187 181 D HN 0.120 nan 8.370 nan 0.000 0.451 182 G N 3.392 112.187 108.800 -0.009 0.000 2.422 182 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 182 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 182 G C 1.050 175.948 174.900 -0.002 0.000 1.146 182 G CA 0.579 45.674 45.100 -0.008 0.000 0.769 182 G HN 0.606 nan 8.290 nan 0.000 0.547 183 D N 0.360 120.764 120.400 0.007 0.000 2.174 183 D HA -0.153 4.487 4.640 0.000 0.000 0.215 183 D C 1.503 177.819 176.300 0.027 0.000 1.021 183 D CA 0.853 54.864 54.000 0.019 0.000 0.910 183 D CB -0.497 40.318 40.800 0.026 0.000 1.142 183 D HN 0.260 nan 8.370 nan 0.000 0.473 184 I N 1.753 122.346 120.570 0.040 0.000 2.738 184 I HA -0.301 3.869 4.170 0.000 0.000 0.131 184 I C -0.550 175.625 176.117 0.096 0.000 0.883 184 I CA 0.480 61.823 61.300 0.072 0.000 2.779 184 I CB 0.260 38.250 38.000 -0.016 0.000 0.558 184 I HN 0.154 nan 8.210 nan 0.000 0.352 185 E N 8.361 128.663 120.200 0.170 0.000 1.791 185 E HA 0.216 4.567 4.350 0.000 0.000 0.263 185 E C 0.174 176.903 176.600 0.216 0.000 1.213 185 E CA -0.346 56.142 56.400 0.148 0.000 0.991 185 E CB 0.342 30.109 29.700 0.111 0.000 1.068 185 E HN 0.463 nan 8.360 nan 0.000 0.417 186 L N 0.000 121.300 121.223 0.129 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.910 54.840 0.117 0.000 0.813 186 L CB 0.000 42.077 42.059 0.030 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502