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 3ccm_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 0.000 177.381 177.584 -0.339 0.000 1.274 1 A CA 0.000 51.794 52.037 -0.406 0.000 0.836 1 A CB 0.000 18.610 19.000 -0.649 0.000 0.831 2 T N 0.371 114.640 114.554 -0.474 0.000 2.821 2 T HA 0.415 4.765 4.350 0.000 0.000 0.267 2 T C 1.013 175.682 174.700 -0.053 0.000 1.046 2 T CA 1.825 63.810 62.100 -0.192 0.000 1.139 2 T CB -0.138 68.671 68.868 -0.099 0.000 0.871 2 T HN 1.622 nan 8.240 nan 0.000 0.454 3 G N 0.086 108.891 108.800 0.009 0.000 2.428 3 G HA2 0.418 4.378 3.960 0.000 0.000 0.304 3 G HA3 0.418 4.378 3.960 0.000 0.000 0.304 3 G C -2.423 172.521 174.900 0.073 0.000 1.303 3 G CA -0.783 44.340 45.100 0.038 0.000 0.825 3 G HN -0.190 nan 8.290 nan 0.000 0.484 4 P HA -0.030 nan 4.420 nan 0.000 0.216 4 P C 1.694 179.032 177.300 0.063 0.000 1.150 4 P CA 0.839 63.968 63.100 0.050 0.000 0.837 4 P CB 0.213 31.932 31.700 0.031 0.000 0.786 5 R N -1.767 118.774 120.500 0.069 0.000 2.236 5 R HA -0.037 4.303 4.340 0.000 0.000 0.208 5 R C 0.450 176.791 176.300 0.068 0.000 1.036 5 R CA -0.087 56.046 56.100 0.054 0.000 1.001 5 R CB -0.488 29.837 30.300 0.041 0.000 0.896 5 R HN 0.165 nan 8.270 nan 0.000 0.464 6 Y N 2.010 122.309 120.300 -0.002 0.000 2.632 6 Y HA -0.079 4.471 4.550 0.000 0.000 0.329 6 Y C -0.196 175.702 175.900 -0.003 0.000 1.174 6 Y CA 0.202 58.301 58.100 -0.002 0.000 1.469 6 Y CB 0.426 38.886 38.460 -0.001 0.000 1.242 6 Y HN -0.222 nan 8.280 nan 0.000 0.540 7 K N 5.327 125.422 120.400 -0.509 0.000 2.264 7 K HA 0.424 4.744 4.320 0.000 0.000 0.277 7 K C -1.821 174.580 176.600 -0.333 0.000 1.067 7 K CA -0.431 55.668 56.287 -0.313 0.000 0.900 7 K CB 0.404 32.749 32.500 -0.259 0.000 1.124 7 K HN 0.439 nan 8.250 nan 0.000 0.469 8 V N 7.427 127.321 119.914 -0.033 0.000 2.439 8 V HA 0.366 4.487 4.120 0.000 0.000 0.282 8 V C -1.864 174.235 176.094 0.008 0.000 1.039 8 V CA -1.826 60.520 62.300 0.078 0.000 0.913 8 V CB 1.022 32.936 31.823 0.151 0.000 0.983 8 V HN 0.822 nan 8.190 nan 0.000 0.460 9 P HA 0.167 nan 4.420 nan 0.000 0.271 9 P C 0.057 177.353 177.300 -0.007 0.000 1.233 9 P CA -0.273 62.823 63.100 -0.006 0.000 0.789 9 P CB 0.368 32.081 31.700 0.023 0.000 0.951 10 M N 0.971 120.543 119.600 -0.047 0.000 2.250 10 M HA 0.034 4.514 4.480 0.000 0.000 0.325 10 M C 1.982 178.298 176.300 0.027 0.000 1.084 10 M CA 0.410 55.673 55.300 -0.061 0.000 1.161 10 M CB 0.186 32.650 32.600 -0.227 0.000 1.481 10 M HN 0.390 nan 8.290 nan 0.000 0.449 11 R N 1.447 121.973 120.500 0.042 0.000 2.112 11 R HA -0.178 4.162 4.340 0.000 0.000 0.242 11 R C 1.771 178.133 176.300 0.104 0.000 1.137 11 R CA 2.050 58.191 56.100 0.067 0.000 0.944 11 R CB -0.039 30.295 30.300 0.057 0.000 0.857 11 R HN 0.592 nan 8.270 nan 0.000 0.435 12 R N -0.464 120.139 120.500 0.171 0.000 2.316 12 R HA -0.090 4.250 4.340 0.000 0.000 0.202 12 R C 2.067 178.491 176.300 0.208 0.000 1.029 12 R CA 0.664 56.876 56.100 0.186 0.000 1.018 12 R CB -0.033 30.381 30.300 0.189 0.000 0.888 12 R HN 0.062 nan 8.270 nan 0.000 0.471 13 R N 0.987 121.629 120.500 0.235 0.000 2.105 13 R HA 0.061 4.401 4.340 0.000 0.000 0.214 13 R C 1.969 178.333 176.300 0.107 0.000 1.091 13 R CA 1.056 57.270 56.100 0.190 0.000 1.007 13 R CB -0.269 30.135 30.300 0.175 0.000 0.912 13 R HN -0.051 nan 8.270 nan 0.000 0.450 14 R N 0.728 121.281 120.500 0.090 0.000 2.083 14 R HA -0.120 4.220 4.340 0.000 0.000 0.237 14 R C 1.409 177.745 176.300 0.059 0.000 1.137 14 R CA 2.157 58.298 56.100 0.068 0.000 0.951 14 R CB -0.126 30.211 30.300 0.062 0.000 0.851 14 R HN 0.364 nan 8.270 nan 0.000 0.434 15 E N -0.529 119.708 120.200 0.061 0.000 2.482 15 E HA 0.016 4.366 4.350 0.000 0.000 0.196 15 E C 0.283 176.908 176.600 0.041 0.000 1.047 15 E CA 0.418 56.846 56.400 0.047 0.000 0.869 15 E CB 0.230 29.956 29.700 0.044 0.000 0.836 15 E HN 0.462 nan 8.360 nan 0.000 0.520 16 A N 1.385 124.235 122.820 0.050 0.000 2.667 16 A HA -0.286 4.034 4.320 0.000 0.000 0.298 16 A C 1.037 178.634 177.584 0.022 0.000 1.483 16 A CA 1.097 53.157 52.037 0.039 0.000 0.738 16 A CB -1.668 17.351 19.000 0.031 0.000 1.067 16 A HN 0.358 nan 8.150 nan 0.000 0.451 17 R N -1.307 119.204 120.500 0.018 0.000 2.310 17 R HA 0.120 4.460 4.340 0.000 0.000 0.199 17 R C -0.136 176.132 176.300 -0.052 0.000 0.891 17 R CA 1.006 57.100 56.100 -0.009 0.000 1.060 17 R CB 0.635 30.934 30.300 -0.001 0.000 1.188 17 R HN 0.498 nan 8.270 nan 0.000 0.607 18 T N 1.120 115.623 114.554 -0.084 0.000 2.809 18 T HA 0.102 4.453 4.350 0.000 0.000 0.284 18 T C -1.206 173.353 174.700 -0.235 0.000 0.992 18 T CA -0.630 61.324 62.100 -0.244 0.000 0.957 18 T CB 2.214 70.773 68.868 -0.516 0.000 0.942 18 T HN -0.089 nan 8.240 nan 0.000 0.439 19 D N 2.172 122.472 120.400 -0.167 0.000 2.393 19 D HA 0.131 4.771 4.640 0.000 0.000 0.232 19 D C 0.385 176.635 176.300 -0.084 0.000 1.192 19 D CA -0.284 53.689 54.000 -0.044 0.000 0.882 19 D CB 0.328 41.123 40.800 -0.010 0.000 1.038 19 D HN 0.517 nan 8.370 nan 0.000 0.499 20 Y N 2.116 122.455 120.300 0.065 0.000 2.224 20 Y HA -0.170 4.380 4.550 0.000 0.000 0.289 20 Y C 2.399 178.303 175.900 0.006 0.000 1.146 20 Y CA 1.119 59.235 58.100 0.027 0.000 1.182 20 Y CB 0.004 38.467 38.460 0.004 0.000 0.983 20 Y HN 0.633 nan 8.280 nan 0.000 0.524 21 H N -0.614 118.535 119.070 0.132 0.000 2.387 21 H HA -0.201 4.355 4.556 0.000 0.000 0.299 21 H C 2.104 177.458 175.328 0.043 0.000 1.090 21 H CA 1.782 57.877 56.048 0.078 0.000 1.332 21 H CB 0.004 29.799 29.762 0.056 0.000 1.386 21 H HN 0.457 nan 8.280 nan 0.000 0.516 22 Q N 1.172 121.051 119.800 0.130 0.000 2.123 22 Q HA -0.129 4.211 4.340 0.000 0.000 0.199 22 Q C 2.500 178.512 176.000 0.021 0.000 0.966 22 Q CA 0.878 56.717 55.803 0.060 0.000 0.845 22 Q CB 0.162 28.919 28.738 0.033 0.000 0.907 22 Q HN 0.311 nan 8.270 nan 0.000 0.439 23 R N 0.132 120.625 120.500 -0.011 0.000 2.091 23 R HA -0.198 4.142 4.340 0.000 0.000 0.238 23 R C 2.226 178.527 176.300 0.001 0.000 1.136 23 R CA 1.522 57.600 56.100 -0.036 0.000 0.959 23 R CB -0.465 29.767 30.300 -0.113 0.000 0.856 23 R HN 0.345 nan 8.270 nan 0.000 0.437 24 L N 1.261 122.495 121.223 0.018 0.000 2.017 24 L HA -0.104 4.236 4.340 0.000 0.000 0.208 24 L C 2.273 179.150 176.870 0.012 0.000 1.073 24 L CA 1.851 56.699 54.840 0.012 0.000 0.745 24 L CB -0.494 41.557 42.059 -0.014 0.000 0.894 24 L HN 0.121 nan 8.230 nan 0.000 0.432 25 R N -1.335 119.177 120.500 0.021 0.000 2.120 25 R HA -0.138 4.202 4.340 0.000 0.000 0.234 25 R C 2.051 178.362 176.300 0.018 0.000 1.123 25 R CA 1.150 57.264 56.100 0.024 0.000 0.975 25 R CB -0.396 29.925 30.300 0.037 0.000 0.866 25 R HN 0.263 nan 8.270 nan 0.000 0.446 26 L N 0.234 121.466 121.223 0.014 0.000 2.044 26 L HA -0.070 4.270 4.340 0.000 0.000 0.205 26 L C 1.862 178.737 176.870 0.008 0.000 1.075 26 L CA 1.626 56.472 54.840 0.010 0.000 0.747 26 L CB -0.528 41.532 42.059 0.002 0.000 0.903 26 L HN 0.184 nan 8.230 nan 0.000 0.435 27 L N -1.093 120.134 121.223 0.006 0.000 2.362 27 L HA -0.178 4.162 4.340 0.000 0.000 0.219 27 L C 2.133 179.007 176.870 0.007 0.000 1.134 27 L CA 0.697 55.540 54.840 0.006 0.000 0.807 27 L CB -0.516 41.548 42.059 0.008 0.000 0.927 27 L HN 0.229 nan 8.230 nan 0.000 0.447 28 K N 0.095 120.499 120.400 0.008 0.000 2.515 28 K HA -0.088 4.232 4.320 0.000 0.000 0.196 28 K C 2.240 178.844 176.600 0.006 0.000 1.038 28 K CA 1.201 57.492 56.287 0.007 0.000 0.967 28 K CB -0.004 32.500 32.500 0.008 0.000 0.780 28 K HN 0.399 nan 8.250 nan 0.000 0.483 29 S N -0.620 115.084 115.700 0.007 0.000 2.406 29 S HA -0.011 4.459 4.470 0.000 0.000 0.228 29 S C 1.723 176.326 174.600 0.005 0.000 1.020 29 S CA 0.796 59.000 58.200 0.007 0.000 0.965 29 S CB -0.132 63.073 63.200 0.009 0.000 0.798 29 S HN 0.410 nan 8.310 nan 0.000 0.488 30 G N 1.051 109.854 108.800 0.004 0.000 2.179 30 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 30 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 30 G C 0.005 174.906 174.900 0.003 0.000 0.977 30 G CA 0.472 45.574 45.100 0.003 0.000 0.641 30 G HN 0.633 nan 8.290 nan 0.000 0.533 31 K N 0.663 121.066 120.400 0.004 0.000 2.106 31 K HA 0.550 4.871 4.320 0.000 0.000 0.246 31 K C -2.559 174.043 176.600 0.003 0.000 0.987 31 K CA -2.003 54.286 56.287 0.004 0.000 0.904 31 K CB 1.173 33.677 32.500 0.006 0.000 1.071 31 K HN -0.014 nan 8.250 nan 0.000 0.453 32 P HA 0.142 nan 4.420 nan 0.000 0.274 32 P C -0.953 176.347 177.300 -0.000 0.000 1.231 32 P CA -0.240 62.860 63.100 -0.001 0.000 0.790 32 P CB 0.612 32.310 31.700 -0.003 0.000 0.951 33 R N 1.485 121.983 120.500 -0.003 0.000 2.404 33 R HA 0.405 4.746 4.340 0.000 0.000 0.291 33 R C -0.396 175.901 176.300 -0.005 0.000 1.025 33 R CA -0.901 55.198 56.100 -0.003 0.000 0.991 33 R CB 0.476 30.772 30.300 -0.007 0.000 1.053 33 R HN 0.361 nan 8.270 nan 0.000 0.479 34 L N 4.282 125.504 121.223 -0.002 0.000 2.315 34 L HA 0.212 4.552 4.340 0.000 0.000 0.278 34 L C -0.874 175.990 176.870 -0.011 0.000 1.088 34 L CA -0.284 54.551 54.840 -0.008 0.000 0.899 34 L CB 1.085 43.142 42.059 -0.004 0.000 1.277 34 L HN 0.310 nan 8.230 nan 0.000 0.431 35 V N 5.295 125.199 119.914 -0.016 0.000 2.397 35 V HA 0.398 4.518 4.120 0.000 0.000 0.262 35 V C 0.881 176.960 176.094 -0.025 0.000 1.047 35 V CA 0.116 62.404 62.300 -0.021 0.000 1.003 35 V CB 0.234 32.045 31.823 -0.020 0.000 1.037 35 V HN 0.869 nan 8.190 nan 0.000 0.480 36 A N 7.811 130.613 122.820 -0.031 0.000 2.280 36 A HA 0.759 5.079 4.320 0.000 0.000 0.320 36 A C 0.063 177.620 177.584 -0.045 0.000 1.366 36 A CA -0.689 51.324 52.037 -0.040 0.000 0.938 36 A CB 0.312 19.283 19.000 -0.048 0.000 1.157 36 A HN 0.671 nan 8.150 nan 0.000 0.536 37 R N 1.849 122.327 120.500 -0.036 0.000 2.832 37 R HA 0.625 4.965 4.340 0.000 0.000 0.271 37 R C -0.563 175.721 176.300 -0.028 0.000 0.996 37 R CA -0.519 55.564 56.100 -0.029 0.000 0.977 37 R CB 2.023 32.316 30.300 -0.011 0.000 1.168 37 R HN 0.781 nan 8.270 nan 0.000 0.482 38 K N -0.079 120.309 120.400 -0.020 0.000 2.331 38 K HA 0.627 4.947 4.320 0.000 0.000 0.238 38 K C -0.482 176.125 176.600 0.013 0.000 1.058 38 K CA -0.741 55.538 56.287 -0.013 0.000 0.871 38 K CB 1.981 34.467 32.500 -0.022 0.000 1.292 38 K HN 0.457 nan 8.250 nan 0.000 0.470 39 S N -0.851 114.862 115.700 0.021 0.000 2.611 39 S HA 0.186 4.656 4.470 0.000 0.000 0.268 39 S C -0.278 174.335 174.600 0.021 0.000 1.156 39 S CA -0.651 57.574 58.200 0.042 0.000 0.817 39 S CB 1.046 64.307 63.200 0.101 0.000 1.122 39 S HN 0.636 nan 8.310 nan 0.000 0.466 40 N N 1.374 120.085 118.700 0.020 0.000 2.223 40 N HA 0.011 4.751 4.740 0.000 0.000 0.185 40 N C 1.084 176.576 175.510 -0.031 0.000 1.016 40 N CA 1.318 54.368 53.050 0.001 0.000 0.863 40 N CB -0.072 38.419 38.487 0.008 0.000 0.983 40 N HN 0.510 nan 8.380 nan 0.000 0.429 41 K N -1.413 118.951 120.400 -0.058 0.000 2.365 41 K HA 0.136 4.456 4.320 0.000 0.000 0.195 41 K C 0.221 176.591 176.600 -0.384 0.000 1.079 41 K CA 0.243 56.400 56.287 -0.217 0.000 0.979 41 K CB 0.617 32.953 32.500 -0.273 0.000 0.929 41 K HN 0.217 nan 8.250 nan 0.000 0.523 42 H N -0.578 118.488 119.070 -0.006 0.000 2.824 42 H HA 0.490 5.047 4.556 0.000 0.000 0.345 42 H C -0.832 174.411 175.328 -0.142 0.000 1.252 42 H CA -0.762 55.230 56.048 -0.092 0.000 1.246 42 H CB 1.940 31.624 29.762 -0.129 0.000 1.908 42 H HN -0.299 nan 8.280 nan 0.000 0.601 43 V N 0.821 120.673 119.914 -0.104 0.000 2.888 43 V HA 0.380 4.501 4.120 0.000 0.000 0.309 43 V C -0.470 175.478 176.094 -0.244 0.000 1.114 43 V CA -0.790 61.433 62.300 -0.128 0.000 0.940 43 V CB 2.949 34.724 31.823 -0.080 0.000 1.021 43 V HN 0.671 nan 8.190 nan 0.000 0.426 44 R N 2.964 123.385 120.500 -0.132 0.000 2.621 44 R HA 0.864 5.204 4.340 0.000 0.000 0.284 44 R C -1.200 175.074 176.300 -0.044 0.000 0.998 44 R CA -0.274 55.778 56.100 -0.081 0.000 0.895 44 R CB 2.058 32.376 30.300 0.030 0.000 1.195 44 R HN 0.922 nan 8.270 nan 0.000 0.450 45 A N 4.066 126.864 122.820 -0.038 0.000 2.335 45 A HA 0.472 4.792 4.320 0.000 0.000 0.304 45 A C -1.271 176.299 177.584 -0.023 0.000 1.118 45 A CA -0.670 51.345 52.037 -0.037 0.000 0.757 45 A CB 1.547 20.512 19.000 -0.058 0.000 1.188 45 A HN 0.756 nan 8.150 nan 0.000 0.460 46 Q N 1.796 121.585 119.800 -0.018 0.000 2.356 46 Q HA 0.472 4.812 4.340 0.000 0.000 0.270 46 Q C -1.225 174.765 176.000 -0.016 0.000 1.058 46 Q CA -0.836 54.959 55.803 -0.013 0.000 0.802 46 Q CB 2.610 31.344 28.738 -0.006 0.000 1.303 46 Q HN 0.557 nan 8.270 nan 0.000 0.444 47 L N 3.443 124.657 121.223 -0.016 0.000 2.288 47 L HA 0.381 4.721 4.340 0.000 0.000 0.283 47 L C -0.599 176.264 176.870 -0.010 0.000 1.072 47 L CA -0.209 54.622 54.840 -0.014 0.000 0.862 47 L CB 0.760 42.809 42.059 -0.016 0.000 1.245 47 L HN 0.461 nan 8.230 nan 0.000 0.432 48 V N 2.823 122.731 119.914 -0.010 0.000 2.617 48 V HA 0.561 4.681 4.120 0.000 0.000 0.298 48 V C 0.515 176.605 176.094 -0.006 0.000 1.048 48 V CA -0.370 61.925 62.300 -0.008 0.000 0.964 48 V CB 2.032 33.849 31.823 -0.010 0.000 1.004 48 V HN 0.732 nan 8.190 nan 0.000 0.466 49 T N 3.128 117.679 114.554 -0.004 0.000 2.916 49 T HA 0.606 4.956 4.350 0.000 0.000 0.292 49 T C -1.024 173.676 174.700 -0.000 0.000 1.064 49 T CA -0.471 61.627 62.100 -0.002 0.000 1.011 49 T CB 1.430 70.296 68.868 -0.002 0.000 1.152 49 T HN 0.346 nan 8.240 nan 0.000 0.510 50 L N 2.361 123.585 121.223 0.002 0.000 2.371 50 L HA 0.709 5.049 4.340 0.000 0.000 0.272 50 L C 0.656 177.529 176.870 0.005 0.000 1.124 50 L CA 0.576 55.419 54.840 0.004 0.000 0.816 50 L CB 0.811 42.874 42.059 0.006 0.000 1.129 50 L HN 0.807 nan 8.230 nan 0.000 0.448 51 G N 3.236 112.040 108.800 0.006 0.000 2.642 51 G HA2 0.557 4.517 3.960 0.000 0.000 0.293 51 G HA3 0.557 4.517 3.960 0.000 0.000 0.293 51 G C -2.314 172.590 174.900 0.007 0.000 1.341 51 G CA -0.751 44.353 45.100 0.006 0.000 0.916 51 G HN 0.484 nan 8.290 nan 0.000 0.474 52 P HA -0.016 nan 4.420 nan 0.000 0.218 52 P C 0.875 178.179 177.300 0.007 0.000 1.149 52 P CA 0.891 63.994 63.100 0.006 0.000 0.817 52 P CB 0.377 32.080 31.700 0.004 0.000 0.785 53 N N -1.135 117.570 118.700 0.008 0.000 2.200 53 N HA 0.305 5.045 4.740 0.000 0.000 0.224 53 N C 0.682 176.199 175.510 0.012 0.000 1.179 53 N CA 0.573 53.628 53.050 0.009 0.000 0.877 53 N CB 1.395 39.886 38.487 0.007 0.000 1.072 53 N HN 0.121 nan 8.380 nan 0.000 0.519 54 G N 0.111 108.919 108.800 0.014 0.000 2.351 54 G HA2 -0.100 3.860 3.960 0.000 0.000 0.353 54 G HA3 -0.100 3.860 3.960 0.000 0.000 0.353 54 G C -1.794 173.113 174.900 0.012 0.000 1.358 54 G CA -0.918 44.191 45.100 0.017 0.000 0.995 54 G HN -0.054 nan 8.290 nan 0.000 0.611 55 D N 0.244 120.650 120.400 0.010 0.000 2.362 55 D HA 0.433 5.073 4.640 0.000 0.000 0.238 55 D C -0.423 175.879 176.300 0.002 0.000 1.212 55 D CA 0.499 54.502 54.000 0.004 0.000 0.902 55 D CB 0.792 41.592 40.800 0.000 0.000 1.180 55 D HN 0.293 nan 8.370 nan 0.000 0.445 56 D N 0.108 120.508 120.400 0.000 0.000 2.593 56 D HA 0.203 4.843 4.640 0.000 0.000 0.251 56 D C -0.664 175.634 176.300 -0.003 0.000 1.140 56 D CA -0.347 53.652 54.000 -0.001 0.000 0.855 56 D CB 1.485 42.284 40.800 -0.001 0.000 1.267 56 D HN -0.007 nan 8.370 nan 0.000 0.532 57 T N 3.016 117.568 114.554 -0.004 0.000 2.729 57 T HA 0.131 4.481 4.350 0.000 0.000 0.296 57 T C 1.480 176.176 174.700 -0.005 0.000 0.928 57 T CA -0.366 61.731 62.100 -0.005 0.000 1.045 57 T CB 0.956 69.821 68.868 -0.005 0.000 0.902 57 T HN 0.099 nan 8.240 nan 0.000 0.500 58 L N 2.769 123.988 121.223 -0.006 0.000 2.249 58 L HA 0.449 4.789 4.340 0.000 0.000 0.207 58 L C 1.177 178.043 176.870 -0.007 0.000 1.090 58 L CA 0.826 55.662 54.840 -0.006 0.000 0.802 58 L CB -0.411 41.644 42.059 -0.007 0.000 0.947 58 L HN 0.781 nan 8.230 nan 0.000 0.453 59 A N -1.850 120.964 122.820 -0.009 0.000 2.589 59 A HA 0.737 5.057 4.320 0.000 0.000 0.296 59 A C -0.655 176.922 177.584 -0.012 0.000 1.062 59 A CA 0.074 52.104 52.037 -0.011 0.000 0.686 59 A CB 1.293 20.284 19.000 -0.016 0.000 1.282 59 A HN 0.031 nan 8.150 nan 0.000 0.404 60 S N -0.300 115.395 115.700 -0.009 0.000 2.656 60 S HA 0.978 5.449 4.470 0.000 0.000 0.273 60 S C -0.690 173.908 174.600 -0.003 0.000 1.168 60 S CA -0.197 57.999 58.200 -0.006 0.000 0.817 60 S CB 1.477 64.680 63.200 0.004 0.000 1.146 60 S HN 2.574 nan 8.310 nan 0.000 0.475 61 A N 0.999 123.820 122.820 0.002 0.000 2.513 61 A HA 0.722 5.042 4.320 0.000 0.000 0.296 61 A C -1.297 176.309 177.584 0.036 0.000 1.052 61 A CA -0.538 51.503 52.037 0.006 0.000 0.714 61 A CB 1.101 20.074 19.000 -0.046 0.000 1.279 61 A HN 0.957 nan 8.150 nan 0.000 0.397 62 H N 1.427 120.469 119.070 -0.047 0.000 2.616 62 H HA 0.471 5.027 4.556 0.000 0.000 0.353 62 H C 1.228 176.529 175.328 -0.044 0.000 1.170 62 H CA 0.253 56.267 56.048 -0.057 0.000 1.212 62 H CB 2.354 32.062 29.762 -0.091 0.000 1.653 62 H HN 0.758 nan 8.280 nan 0.000 0.537 63 S N 1.345 116.832 115.700 -0.355 0.000 2.453 63 S HA -0.180 4.291 4.470 0.000 0.000 0.231 63 S C 2.070 176.739 174.600 0.113 0.000 1.005 63 S CA 1.034 59.181 58.200 -0.088 0.000 0.949 63 S CB -0.340 62.846 63.200 -0.024 0.000 0.774 63 S HN 0.622 nan 8.310 nan 0.000 0.510 64 S N 3.404 119.236 115.700 0.220 0.000 2.356 64 S HA -0.195 4.275 4.470 0.000 0.000 0.223 64 S C 1.241 175.931 174.600 0.151 0.000 1.032 64 S CA 1.187 59.504 58.200 0.194 0.000 1.005 64 S CB -1.197 62.019 63.200 0.027 0.000 0.867 64 S HN 0.772 nan 8.310 nan 0.000 0.449 65 D N 0.706 121.189 120.400 0.138 0.000 2.346 65 D HA 0.137 4.777 4.640 0.000 0.000 0.248 65 D C 1.231 177.642 176.300 0.185 0.000 1.173 65 D CA -0.059 54.016 54.000 0.125 0.000 0.878 65 D CB -0.065 40.797 40.800 0.104 0.000 0.919 65 D HN 0.361 nan 8.370 nan 0.000 0.513 66 L N 0.244 121.556 121.223 0.149 0.000 2.249 66 L HA 0.331 4.671 4.340 0.000 0.000 0.207 66 L C 2.209 179.232 176.870 0.256 0.000 1.090 66 L CA 0.795 55.707 54.840 0.120 0.000 0.802 66 L CB -0.616 41.367 42.059 -0.126 0.000 0.947 66 L HN 0.149 nan 8.230 nan 0.000 0.453 67 A N -0.794 122.173 122.820 0.245 0.000 2.024 67 A HA -0.266 4.054 4.320 0.000 0.000 0.220 67 A C 2.223 179.901 177.584 0.156 0.000 1.164 67 A CA 1.689 53.870 52.037 0.241 0.000 0.643 67 A CB -0.655 18.448 19.000 0.172 0.000 0.806 67 A HN 0.582 nan 8.150 nan 0.000 0.451 68 E N -1.423 118.823 120.200 0.078 0.000 2.267 68 E HA -0.208 4.142 4.350 0.000 0.000 0.197 68 E C 0.588 177.002 176.600 -0.310 0.000 0.998 68 E CA 1.158 57.465 56.400 -0.154 0.000 0.830 68 E CB -0.131 29.389 29.700 -0.299 0.000 0.751 68 E HN 0.820 nan 8.360 nan 0.000 0.491 69 Y N -1.148 119.193 120.300 0.070 0.000 2.507 69 Y HA 0.356 4.906 4.550 0.000 0.000 0.254 69 Y C 0.912 176.887 175.900 0.126 0.000 1.171 69 Y CA 0.216 58.358 58.100 0.071 0.000 1.238 69 Y CB 1.523 40.002 38.460 0.032 0.000 1.148 69 Y HN 0.094 nan 8.280 nan 0.000 0.525 70 G N -0.310 108.651 108.800 0.268 0.000 2.455 70 G HA2 -0.213 3.747 3.960 0.000 0.000 0.169 70 G HA3 -0.213 3.747 3.960 0.000 0.000 0.169 70 G C -0.728 174.422 174.900 0.416 0.000 1.074 70 G CA -0.726 44.556 45.100 0.303 0.000 0.796 70 G HN 0.331 nan 8.290 nan 0.000 0.489 71 W N 1.065 122.406 121.300 0.068 0.000 2.411 71 W HA 0.607 5.267 4.660 0.000 0.000 0.317 71 W C 0.232 176.726 176.519 -0.043 0.000 1.030 71 W CA -0.664 56.641 57.345 -0.066 0.000 1.239 71 W CB 1.499 30.901 29.460 -0.096 0.000 1.304 71 W HN 0.314 nan 8.180 nan 0.000 0.437 72 E N 3.411 123.367 120.200 -0.407 0.000 2.526 72 E HA 0.190 4.540 4.350 0.000 0.000 0.208 72 E C 0.536 176.506 176.600 -1.051 0.000 0.997 72 E CA 0.060 56.183 56.400 -0.461 0.000 0.961 72 E CB 0.672 30.295 29.700 -0.129 0.000 1.030 72 E HN 0.371 nan 8.360 nan 0.000 0.483 73 A N 1.832 123.647 122.820 -1.674 0.000 2.272 73 A HA 0.473 4.793 4.320 0.000 0.000 0.275 73 A C -2.365 174.813 177.584 -0.676 0.000 1.096 73 A CA -1.172 49.955 52.037 -1.516 0.000 0.822 73 A CB -0.000 18.082 19.000 -1.530 0.000 1.088 73 A HN 0.006 nan 8.150 nan 0.000 0.495 74 P HA 0.127 nan 4.420 nan 0.000 0.269 74 P C 0.601 177.910 177.300 0.016 0.000 1.217 74 P CA 0.460 63.407 63.100 -0.255 0.000 0.783 74 P CB 0.482 31.988 31.700 -0.323 0.000 0.898 75 T N -2.798 111.747 114.554 -0.016 0.000 3.092 75 T HA 0.243 4.593 4.350 0.000 0.000 0.258 75 T C 1.187 175.877 174.700 -0.016 0.000 1.031 75 T CA 0.097 62.227 62.100 0.051 0.000 0.925 75 T CB -0.375 68.531 68.868 0.063 0.000 1.036 75 T HN 0.433 nan 8.240 nan 0.000 0.544 76 G N 1.996 110.777 108.800 -0.032 0.000 3.805 76 G HA2 0.368 4.328 3.960 0.000 0.000 0.290 76 G HA3 0.368 4.328 3.960 0.000 0.000 0.290 76 G C -0.121 174.803 174.900 0.041 0.000 1.077 76 G CA -0.806 44.283 45.100 -0.017 0.000 0.852 76 G HN 0.617 nan 8.290 nan 0.000 0.531 77 N N -1.340 117.412 118.700 0.088 0.000 2.592 77 N HA 0.426 5.166 4.740 0.000 0.000 0.292 77 N C 1.393 176.980 175.510 0.129 0.000 1.260 77 N CA -1.047 52.081 53.050 0.131 0.000 0.910 77 N CB 0.744 39.336 38.487 0.175 0.000 1.257 77 N HN -0.267 nan 8.380 nan 0.000 0.569 78 M N -0.843 118.849 119.600 0.154 0.000 2.065 78 M HA -0.046 4.434 4.480 0.000 0.000 0.259 78 M C -0.856 175.497 176.300 0.088 0.000 1.069 78 M CA 1.936 57.300 55.300 0.106 0.000 1.110 78 M CB -2.269 30.383 32.600 0.087 0.000 1.328 78 M HN 0.481 nan 8.290 nan 0.000 0.405 79 P HA -0.096 nan 4.420 nan 0.000 0.215 79 P C 1.898 179.322 177.300 0.205 0.000 1.153 79 P CA 1.483 64.639 63.100 0.094 0.000 0.853 79 P CB -0.077 31.762 31.700 0.231 0.000 0.788 80 S N -0.915 114.876 115.700 0.151 0.000 2.356 80 S HA -0.195 4.276 4.470 0.000 0.000 0.223 80 S C 1.967 176.554 174.600 -0.022 0.000 1.032 80 S CA 1.495 59.688 58.200 -0.012 0.000 1.005 80 S CB -1.086 62.176 63.200 0.102 0.000 0.867 80 S HN 0.059 nan 8.310 nan 0.000 0.449 81 A N 0.325 123.174 122.820 0.049 0.000 1.865 81 A HA -0.107 4.213 4.320 0.000 0.000 0.217 81 A C 2.021 179.646 177.584 0.068 0.000 1.191 81 A CA 1.881 53.940 52.037 0.037 0.000 0.623 81 A CB -1.403 17.627 19.000 0.050 0.000 0.826 81 A HN 0.782 nan 8.150 nan 0.000 0.444 82 Y N 0.608 120.930 120.300 0.037 0.000 2.070 82 Y HA -0.245 4.305 4.550 0.000 0.000 0.280 82 Y C 2.035 177.955 175.900 0.034 0.000 1.148 82 Y CA 2.177 60.331 58.100 0.090 0.000 1.125 82 Y CB -0.413 38.177 38.460 0.216 0.000 0.975 82 Y HN 0.220 nan 8.280 nan 0.000 0.492 83 L N -0.513 120.848 121.223 0.229 0.000 2.043 83 L HA -0.289 4.052 4.340 0.000 0.000 0.212 83 L C 2.382 179.127 176.870 -0.208 0.000 1.075 83 L CA 1.957 56.760 54.840 -0.061 0.000 0.752 83 L CB -1.076 40.830 42.059 -0.257 0.000 0.891 83 L HN 0.276 nan 8.230 nan 0.000 0.432 84 T N -0.403 114.045 114.554 -0.177 0.000 2.788 84 T HA -0.139 4.211 4.350 0.000 0.000 0.268 84 T C 1.826 176.430 174.700 -0.160 0.000 1.044 84 T CA 1.382 63.383 62.100 -0.166 0.000 1.139 84 T CB -0.529 68.258 68.868 -0.136 0.000 0.867 84 T HN 0.593 nan 8.240 nan 0.000 0.454 85 G N 1.152 109.846 108.800 -0.175 0.000 2.403 85 G HA2 -0.085 3.875 3.960 0.000 0.000 0.216 85 G HA3 -0.085 3.875 3.960 0.000 0.000 0.216 85 G C 1.511 176.273 174.900 -0.231 0.000 1.154 85 G CA 0.580 45.570 45.100 -0.183 0.000 0.784 85 G HN 0.428 nan 8.290 nan 0.000 0.538 86 L N 0.199 121.227 121.223 -0.325 0.000 2.056 86 L HA 0.128 4.468 4.340 0.000 0.000 0.207 86 L C 2.461 179.200 176.870 -0.217 0.000 1.078 86 L CA 1.445 56.102 54.840 -0.306 0.000 0.749 86 L CB -0.591 41.254 42.059 -0.357 0.000 0.901 86 L HN 0.163 nan 8.230 nan 0.000 0.433 87 L N 0.125 121.213 121.223 -0.225 0.000 2.046 87 L HA -0.072 4.268 4.340 0.000 0.000 0.208 87 L C 2.502 179.286 176.870 -0.143 0.000 1.077 87 L CA 2.119 56.829 54.840 -0.216 0.000 0.747 87 L CB -1.226 40.686 42.059 -0.246 0.000 0.896 87 L HN 0.312 nan 8.230 nan 0.000 0.432 88 A N -0.614 122.132 122.820 -0.123 0.000 1.877 88 A HA -0.049 4.272 4.320 0.000 0.000 0.216 88 A C 2.359 179.895 177.584 -0.081 0.000 1.186 88 A CA 1.482 53.469 52.037 -0.084 0.000 0.620 88 A CB -1.588 17.367 19.000 -0.075 0.000 0.822 88 A HN 0.517 nan 8.150 nan 0.000 0.443 89 G N -0.147 108.591 108.800 -0.103 0.000 2.442 89 G HA2 -0.188 3.772 3.960 0.000 0.000 0.219 89 G HA3 -0.188 3.772 3.960 0.000 0.000 0.219 89 G C 1.557 176.412 174.900 -0.076 0.000 1.141 89 G CA 1.113 46.159 45.100 -0.090 0.000 0.763 89 G HN 0.437 nan 8.290 nan 0.000 0.554 90 L N -0.426 120.744 121.223 -0.088 0.000 2.027 90 L HA -0.016 4.324 4.340 0.000 0.000 0.206 90 L C 3.156 179.996 176.870 -0.050 0.000 1.074 90 L CA 1.019 55.816 54.840 -0.071 0.000 0.745 90 L CB -0.345 41.660 42.059 -0.089 0.000 0.898 90 L HN 0.130 nan 8.230 nan 0.000 0.433 91 R N -0.073 120.398 120.500 -0.050 0.000 2.120 91 R HA -0.127 4.213 4.340 0.000 0.000 0.234 91 R C 2.397 178.683 176.300 -0.025 0.000 1.123 91 R CA 1.140 57.222 56.100 -0.029 0.000 0.975 91 R CB -0.456 29.830 30.300 -0.023 0.000 0.866 91 R HN 0.369 nan 8.270 nan 0.000 0.446 92 A N 1.088 123.889 122.820 -0.032 0.000 1.858 92 A HA -0.183 4.137 4.320 0.000 0.000 0.216 92 A C 2.048 179.619 177.584 -0.022 0.000 1.190 92 A CA 1.038 53.059 52.037 -0.027 0.000 0.617 92 A CB -0.325 18.656 19.000 -0.032 0.000 0.827 92 A HN 0.186 nan 8.150 nan 0.000 0.443 93 Q N -0.431 119.354 119.800 -0.026 0.000 2.112 93 Q HA -0.204 4.137 4.340 0.000 0.000 0.206 93 Q C 1.929 177.920 176.000 -0.015 0.000 0.987 93 Q CA 1.521 57.311 55.803 -0.021 0.000 0.858 93 Q CB -0.382 28.341 28.738 -0.025 0.000 0.905 93 Q HN 0.631 nan 8.270 nan 0.000 0.420 94 E N 0.281 120.472 120.200 -0.015 0.000 2.110 94 E HA -0.110 4.240 4.350 0.000 0.000 0.193 94 E C 1.556 178.152 176.600 -0.007 0.000 0.988 94 E CA 1.100 57.495 56.400 -0.009 0.000 0.804 94 E CB -0.090 29.606 29.700 -0.006 0.000 0.745 94 E HN 0.310 nan 8.360 nan 0.000 0.458 95 A N -0.523 122.292 122.820 -0.008 0.000 2.238 95 A HA 0.292 4.612 4.320 0.000 0.000 0.208 95 A C 1.609 179.190 177.584 -0.006 0.000 1.177 95 A CA 1.126 53.159 52.037 -0.006 0.000 0.804 95 A CB -0.161 18.835 19.000 -0.007 0.000 0.823 95 A HN 0.288 nan 8.150 nan 0.000 0.482 96 G N -1.747 107.048 108.800 -0.007 0.000 2.195 96 G HA2 -0.217 3.743 3.960 0.000 0.000 0.246 96 G HA3 -0.217 3.743 3.960 0.000 0.000 0.246 96 G C 0.244 175.140 174.900 -0.007 0.000 0.984 96 G CA 0.045 45.141 45.100 -0.007 0.000 0.633 96 G HN 0.756 nan 8.290 nan 0.000 0.525 97 V N 1.069 120.977 119.914 -0.009 0.000 2.529 97 V HA 0.297 4.417 4.120 0.000 0.000 0.292 97 V C 1.234 177.321 176.094 -0.011 0.000 1.028 97 V CA 1.234 63.529 62.300 -0.010 0.000 1.074 97 V CB 1.313 33.129 31.823 -0.012 0.000 0.958 97 V HN 0.494 nan 8.190 nan 0.000 0.481 98 E N 2.755 122.950 120.200 -0.008 0.000 2.453 98 E HA 0.144 4.494 4.350 0.000 0.000 0.211 98 E C 0.247 176.844 176.600 -0.005 0.000 0.897 98 E CA 0.085 56.480 56.400 -0.007 0.000 1.063 98 E CB 0.859 30.556 29.700 -0.005 0.000 1.080 98 E HN 0.937 nan 8.360 nan 0.000 0.512 99 E N 0.051 120.249 120.200 -0.002 0.000 2.413 99 E HA 0.776 5.126 4.350 0.000 0.000 0.277 99 E C -1.197 175.405 176.600 0.003 0.000 0.958 99 E CA -1.143 55.259 56.400 0.003 0.000 0.779 99 E CB 2.363 32.066 29.700 0.006 0.000 1.278 99 E HN -0.001 nan 8.360 nan 0.000 0.456 100 A N 0.897 123.722 122.820 0.009 0.000 2.581 100 A HA 0.663 4.983 4.320 0.000 0.000 0.290 100 A C -1.593 176.003 177.584 0.020 0.000 1.119 100 A CA -0.701 51.342 52.037 0.010 0.000 0.670 100 A CB 1.857 20.858 19.000 0.002 0.000 1.280 100 A HN 0.342 nan 8.150 nan 0.000 0.425 101 V N 0.862 120.788 119.914 0.020 0.000 2.588 101 V HA 0.422 4.543 4.120 0.000 0.000 0.304 101 V C -0.635 175.479 176.094 0.032 0.000 1.042 101 V CA -0.517 61.801 62.300 0.029 0.000 0.877 101 V CB 1.542 33.378 31.823 0.023 0.000 0.996 101 V HN 0.863 nan 8.190 nan 0.000 0.425 102 L N 4.671 125.925 121.223 0.053 0.000 2.530 102 L HA 0.315 4.655 4.340 0.000 0.000 0.273 102 L C 0.017 176.912 176.870 0.041 0.000 1.141 102 L CA 0.686 55.561 54.840 0.059 0.000 0.905 102 L CB 0.210 42.337 42.059 0.114 0.000 1.202 102 L HN 0.696 nan 8.230 nan 0.000 0.473 103 D N 5.427 125.837 120.400 0.015 0.000 2.454 103 D HA 0.127 4.767 4.640 0.000 0.000 0.225 103 D C 0.815 177.104 176.300 -0.018 0.000 1.081 103 D CA -0.351 53.648 54.000 -0.002 0.000 0.864 103 D CB 0.715 41.507 40.800 -0.014 0.000 1.040 103 D HN 0.636 nan 8.370 nan 0.000 0.517 104 I N 1.047 121.601 120.570 -0.026 0.000 3.812 104 I HA 0.368 4.538 4.170 0.000 0.000 0.320 104 I C 1.104 177.185 176.117 -0.060 0.000 1.276 104 I CA -0.160 61.103 61.300 -0.061 0.000 1.164 104 I CB -0.149 37.785 38.000 -0.110 0.000 1.009 104 I HN 0.418 nan 8.210 nan 0.000 0.431 105 G N 2.814 111.585 108.800 -0.047 0.000 2.596 105 G HA2 -0.335 3.625 3.960 0.000 0.000 0.295 105 G HA3 -0.335 3.625 3.960 0.000 0.000 0.295 105 G C 0.313 175.186 174.900 -0.045 0.000 1.240 105 G CA 0.466 45.536 45.100 -0.050 0.000 0.985 105 G HN 0.387 nan 8.290 nan 0.000 0.555 106 L N 1.395 122.593 121.223 -0.042 0.000 2.645 106 L HA 0.192 4.532 4.340 0.000 0.000 0.235 106 L C 1.103 177.950 176.870 -0.038 0.000 1.150 106 L CA -0.093 54.727 54.840 -0.033 0.000 0.911 106 L CB -0.799 41.246 42.059 -0.024 0.000 1.077 106 L HN 0.330 nan 8.230 nan 0.000 0.438 107 N N -0.705 117.962 118.700 -0.056 0.000 2.467 107 N HA 0.145 4.885 4.740 0.000 0.000 0.262 107 N C -0.127 175.334 175.510 -0.081 0.000 1.234 107 N CA 0.019 53.024 53.050 -0.075 0.000 0.952 107 N CB 0.784 39.207 38.487 -0.107 0.000 1.158 107 N HN -0.063 nan 8.380 nan 0.000 0.463 108 S N 0.975 116.624 115.700 -0.086 0.000 2.554 108 S HA 0.302 4.772 4.470 0.000 0.000 0.278 108 S C -2.179 172.351 174.600 -0.116 0.000 1.242 108 S CA -0.983 57.175 58.200 -0.069 0.000 1.051 108 S CB 1.245 64.421 63.200 -0.040 0.000 0.986 108 S HN 0.420 nan 8.310 nan 0.000 0.502 109 P HA 0.145 nan 4.420 nan 0.000 0.237 109 P C -0.600 176.805 177.300 0.174 0.000 1.723 109 P CA -0.080 63.046 63.100 0.043 0.000 0.882 109 P CB -0.749 31.053 31.700 0.170 0.000 1.810 110 T N 2.542 117.125 114.554 0.049 0.000 2.834 110 T HA 0.170 4.520 4.350 0.000 0.000 0.298 110 T C -2.257 172.602 174.700 0.265 0.000 0.966 110 T CA -1.102 61.063 62.100 0.108 0.000 1.141 110 T CB -0.076 68.804 68.868 0.021 0.000 0.905 110 T HN 0.032 nan 8.240 nan 0.000 0.535 111 P HA 0.206 nan 4.420 nan 0.000 0.263 111 P C 0.976 178.387 177.300 0.184 0.000 1.195 111 P CA 0.709 63.938 63.100 0.215 0.000 0.762 111 P CB 0.285 32.038 31.700 0.088 0.000 0.799 112 G N 1.783 110.730 108.800 0.244 0.000 2.143 112 G HA2 -0.242 3.719 3.960 0.000 0.000 0.249 112 G HA3 -0.242 3.719 3.960 0.000 0.000 0.249 112 G C 0.504 175.482 174.900 0.130 0.000 0.981 112 G CA 0.042 45.234 45.100 0.153 0.000 0.665 112 G HN 0.544 nan 8.290 nan 0.000 0.528 113 S N -0.664 115.138 115.700 0.171 0.000 2.617 113 S HA 0.357 4.827 4.470 0.000 0.000 0.259 113 S C 1.605 176.209 174.600 0.007 0.000 1.301 113 S CA 0.304 58.511 58.200 0.011 0.000 0.984 113 S CB 0.993 64.116 63.200 -0.128 0.000 0.954 113 S HN 0.401 nan 8.310 nan 0.000 0.572 114 K N 0.614 120.992 120.400 -0.037 0.000 2.148 114 K HA -0.083 4.237 4.320 0.000 0.000 0.204 114 K C 1.954 178.533 176.600 -0.035 0.000 1.050 114 K CA 1.223 57.502 56.287 -0.013 0.000 0.942 114 K CB -0.447 32.044 32.500 -0.016 0.000 0.724 114 K HN 0.555 nan 8.250 nan 0.000 0.446 115 V N -1.823 118.008 119.914 -0.138 0.000 2.667 115 V HA -0.120 4.000 4.120 0.000 0.000 0.252 115 V C 1.739 177.781 176.094 -0.086 0.000 1.065 115 V CA 1.279 63.480 62.300 -0.166 0.000 1.083 115 V CB -0.780 30.881 31.823 -0.269 0.000 0.692 115 V HN 0.149 nan 8.190 nan 0.000 0.468 116 F N 0.850 120.811 119.950 0.019 0.000 2.416 116 F HA 0.303 4.830 4.527 0.000 0.000 0.296 116 F C 2.681 178.511 175.800 0.049 0.000 1.099 116 F CA 0.586 58.603 58.000 0.029 0.000 1.427 116 F CB -0.159 38.861 39.000 0.034 0.000 1.079 116 F HN 0.253 nan 8.300 nan 0.000 0.536 117 A N 0.873 123.830 122.820 0.228 0.000 1.898 117 A HA -0.135 4.185 4.320 0.000 0.000 0.216 117 A C 2.082 179.759 177.584 0.154 0.000 1.181 117 A CA 1.274 53.449 52.037 0.230 0.000 0.620 117 A CB -0.940 18.174 19.000 0.190 0.000 0.819 117 A HN 0.360 nan 8.150 nan 0.000 0.442 118 I N -0.463 120.148 120.570 0.068 0.000 2.208 118 I HA -0.333 3.837 4.170 0.000 0.000 0.245 118 I C 2.822 178.917 176.117 -0.036 0.000 1.097 118 I CA 1.905 63.194 61.300 -0.019 0.000 1.363 118 I CB -0.370 37.614 38.000 -0.027 0.000 1.051 118 I HN 0.554 nan 8.210 nan 0.000 0.413 119 Q N 1.104 120.928 119.800 0.041 0.000 2.050 119 Q HA -0.289 4.051 4.340 0.000 0.000 0.202 119 Q C 2.181 178.165 176.000 -0.027 0.000 0.980 119 Q CA 1.961 57.786 55.803 0.036 0.000 0.840 119 Q CB -0.096 28.729 28.738 0.145 0.000 0.898 119 Q HN 0.495 nan 8.270 nan 0.000 0.424 120 E N -0.911 119.305 120.200 0.027 0.000 2.118 120 E HA -0.170 4.180 4.350 0.000 0.000 0.195 120 E C 1.790 178.330 176.600 -0.100 0.000 0.992 120 E CA 1.130 57.545 56.400 0.025 0.000 0.804 120 E CB -0.280 29.562 29.700 0.235 0.000 0.741 120 E HN 0.534 nan 8.360 nan 0.000 0.458 121 G N 0.651 109.236 108.800 -0.357 0.000 2.404 121 G HA2 -0.243 3.717 3.960 0.000 0.000 0.215 121 G HA3 -0.243 3.717 3.960 0.000 0.000 0.215 121 G C 1.660 176.330 174.900 -0.383 0.000 1.174 121 G CA 0.843 45.458 45.100 -0.807 0.000 0.780 121 G HN 0.402 nan 8.290 nan 0.000 0.537 122 A N 0.561 123.238 122.820 -0.237 0.000 1.972 122 A HA 0.074 4.394 4.320 0.000 0.000 0.219 122 A C 2.384 179.894 177.584 -0.122 0.000 1.169 122 A CA 1.211 53.157 52.037 -0.152 0.000 0.635 122 A CB -0.308 18.632 19.000 -0.100 0.000 0.810 122 A HN 0.402 nan 8.150 nan 0.000 0.446 123 I N -0.462 120.030 120.570 -0.129 0.000 2.353 123 I HA -0.169 4.001 4.170 0.000 0.000 0.248 123 I C 1.596 177.651 176.117 -0.103 0.000 1.119 123 I CA 1.191 62.417 61.300 -0.123 0.000 1.417 123 I CB -0.379 37.492 38.000 -0.215 0.000 1.078 123 I HN 0.174 nan 8.210 nan 0.000 0.421 124 D N 1.226 121.563 120.400 -0.104 0.000 2.219 124 D HA -0.081 4.559 4.640 0.000 0.000 0.205 124 D C 2.159 178.422 176.300 -0.063 0.000 0.970 124 D CA 1.132 55.096 54.000 -0.060 0.000 0.851 124 D CB -0.029 40.780 40.800 0.014 0.000 0.943 124 D HN 0.294 nan 8.370 nan 0.000 0.488 125 A N -0.354 122.410 122.820 -0.094 0.000 2.172 125 A HA 0.270 4.590 4.320 0.000 0.000 0.216 125 A C 1.847 179.396 177.584 -0.059 0.000 1.154 125 A CA 1.567 53.553 52.037 -0.084 0.000 0.701 125 A CB -0.194 18.741 19.000 -0.108 0.000 0.789 125 A HN 0.302 nan 8.150 nan 0.000 0.465 126 G N -2.721 106.047 108.800 -0.053 0.000 2.192 126 G HA2 -0.117 3.843 3.960 0.000 0.000 0.193 126 G HA3 -0.117 3.843 3.960 0.000 0.000 0.193 126 G C -0.117 174.765 174.900 -0.031 0.000 0.999 126 G CA -0.006 45.072 45.100 -0.037 0.000 0.659 126 G HN 0.373 nan 8.290 nan 0.000 0.503 127 L N 2.364 123.564 121.223 -0.039 0.000 2.367 127 L HA 0.475 4.815 4.340 0.000 0.000 0.275 127 L C -0.306 176.556 176.870 -0.013 0.000 1.129 127 L CA -0.515 54.309 54.840 -0.027 0.000 0.839 127 L CB 0.896 42.933 42.059 -0.035 0.000 1.133 127 L HN 0.066 nan 8.230 nan 0.000 0.453 128 D N 5.858 126.260 120.400 0.003 0.000 2.352 128 D HA 0.337 4.977 4.640 0.000 0.000 0.245 128 D C -0.288 176.036 176.300 0.040 0.000 1.224 128 D CA 0.469 54.485 54.000 0.026 0.000 0.879 128 D CB 0.463 41.276 40.800 0.021 0.000 1.057 128 D HN 0.277 nan 8.370 nan 0.000 0.491 129 I N 3.614 124.230 120.570 0.077 0.000 2.478 129 I HA 0.215 4.385 4.170 0.000 0.000 0.287 129 I C -2.364 173.867 176.117 0.191 0.000 1.042 129 I CA -2.306 59.050 61.300 0.094 0.000 1.067 129 I CB 2.503 40.538 38.000 0.059 0.000 1.233 129 I HN -0.080 nan 8.210 nan 0.000 0.431 130 P HA 0.038 nan 4.420 nan 0.000 0.262 130 P C -0.980 176.376 177.300 0.093 0.000 1.199 130 P CA 0.664 63.794 63.100 0.049 0.000 0.763 130 P CB 0.123 31.833 31.700 0.018 0.000 0.790 131 H N 1.515 120.570 119.070 -0.025 0.000 2.947 131 H HA 0.567 5.123 4.556 0.000 0.000 0.290 131 H C -1.410 173.873 175.328 -0.076 0.000 1.430 131 H CA -0.949 55.069 56.048 -0.050 0.000 1.189 131 H CB 1.404 31.140 29.762 -0.044 0.000 1.875 131 H HN 0.140 nan 8.280 nan 0.000 0.568 132 N N 0.303 118.991 118.700 -0.019 0.000 2.533 132 N HA 0.124 4.864 4.740 0.000 0.000 0.289 132 N C -0.248 175.255 175.510 -0.012 0.000 1.103 132 N CA -0.301 52.697 53.050 -0.087 0.000 0.877 132 N CB 1.581 39.989 38.487 -0.131 0.000 1.419 132 N HN 0.518 nan 8.380 nan 0.000 0.517 133 D N 1.202 121.635 120.400 0.056 0.000 2.123 133 D HA -0.197 4.444 4.640 0.000 0.000 0.196 133 D C 0.457 176.745 176.300 -0.020 0.000 0.992 133 D CA 1.555 55.582 54.000 0.046 0.000 0.833 133 D CB 0.058 40.888 40.800 0.050 0.000 0.954 133 D HN 0.780 nan 8.370 nan 0.000 0.455 134 D N -0.254 120.121 120.400 -0.041 0.000 2.358 134 D HA -0.058 4.582 4.640 0.000 0.000 0.241 134 D C 1.292 177.548 176.300 -0.072 0.000 1.094 134 D CA 0.054 54.028 54.000 -0.043 0.000 0.907 134 D CB 0.171 40.951 40.800 -0.033 0.000 0.893 134 D HN 0.062 nan 8.370 nan 0.000 0.528 135 V N -0.252 119.577 119.914 -0.143 0.000 3.605 135 V HA 0.240 4.360 4.120 0.000 0.000 0.284 135 V C 0.112 176.075 176.094 -0.219 0.000 1.386 135 V CA -0.168 61.988 62.300 -0.239 0.000 1.053 135 V CB 0.005 31.532 31.823 -0.493 0.000 0.857 135 V HN 0.198 nan 8.190 nan 0.000 0.436 136 L N 1.361 122.514 121.223 -0.116 0.000 2.334 136 L HA 0.684 5.024 4.340 0.000 0.000 0.277 136 L C 0.694 177.594 176.870 0.050 0.000 1.075 136 L CA -0.223 54.620 54.840 0.005 0.000 0.804 136 L CB 1.261 43.337 42.059 0.027 0.000 1.174 136 L HN 0.181 nan 8.230 nan 0.000 0.438 137 A N 2.134 125.004 122.820 0.083 0.000 2.406 137 A HA 0.158 4.478 4.320 0.000 0.000 0.243 137 A C -0.081 177.546 177.584 0.072 0.000 1.082 137 A CA -0.568 51.499 52.037 0.049 0.000 0.786 137 A CB 0.048 19.053 19.000 0.009 0.000 1.029 137 A HN 0.820 nan 8.150 nan 0.000 0.495 138 D N 0.554 120.985 120.400 0.052 0.000 2.382 138 D HA -0.124 4.516 4.640 0.000 0.000 0.240 138 D C 1.110 177.502 176.300 0.153 0.000 1.146 138 D CA -0.507 53.551 54.000 0.097 0.000 0.897 138 D CB 0.407 41.246 40.800 0.066 0.000 1.197 138 D HN 0.812 nan 8.370 nan 0.000 0.432 139 W N 1.266 122.538 121.300 -0.047 0.000 2.290 139 W HA -0.333 4.327 4.660 0.000 0.000 0.323 139 W C 1.788 178.241 176.519 -0.110 0.000 1.260 139 W CA 1.097 58.397 57.345 -0.074 0.000 1.266 139 W CB 0.078 29.515 29.460 -0.039 0.000 1.149 139 W HN 0.392 nan 8.180 nan 0.000 0.482 140 Q N -0.026 119.723 119.800 -0.085 0.000 2.152 140 Q HA -0.261 4.079 4.340 0.000 0.000 0.206 140 Q C 2.121 177.984 176.000 -0.229 0.000 0.985 140 Q CA 1.933 57.608 55.803 -0.214 0.000 0.863 140 Q CB -0.833 27.866 28.738 -0.064 0.000 0.904 140 Q HN 0.495 nan 8.270 nan 0.000 0.422 141 R N -0.059 120.355 120.500 -0.143 0.000 2.092 141 R HA -0.083 4.257 4.340 0.000 0.000 0.231 141 R C 2.018 178.199 176.300 -0.198 0.000 1.119 141 R CA 1.591 57.625 56.100 -0.111 0.000 0.970 141 R CB -0.004 30.188 30.300 -0.180 0.000 0.864 141 R HN 0.181 nan 8.270 nan 0.000 0.440 142 T N 0.619 114.974 114.554 -0.332 0.000 2.759 142 T HA -0.104 4.246 4.350 0.000 0.000 0.269 142 T C 1.728 175.827 174.700 -1.002 0.000 1.042 142 T CA 1.253 63.057 62.100 -0.493 0.000 1.140 142 T CB -0.161 68.436 68.868 -0.451 0.000 0.864 142 T HN 0.344 nan 8.240 nan 0.000 0.455 143 R N 0.255 120.023 120.500 -1.220 0.000 2.152 143 R HA 0.044 4.384 4.340 0.000 0.000 0.232 143 R C 1.893 177.804 176.300 -0.649 0.000 1.117 143 R CA 0.920 56.179 56.100 -1.402 0.000 0.981 143 R CB -0.151 29.624 30.300 -0.876 0.000 0.870 143 R HN 0.548 nan 8.270 nan 0.000 0.451 144 G N -1.197 107.415 108.800 -0.313 0.000 2.154 144 G HA2 -0.254 3.706 3.960 0.000 0.000 0.186 144 G HA3 -0.254 3.706 3.960 0.000 0.000 0.186 144 G C 0.807 175.627 174.900 -0.133 0.000 1.000 144 G CA 0.181 45.211 45.100 -0.116 0.000 0.664 144 G HN 0.400 nan 8.290 nan 0.000 0.513 145 A N 0.871 123.647 122.820 -0.073 0.000 1.978 145 A HA -0.063 4.257 4.320 0.000 0.000 0.220 145 A C 2.046 179.619 177.584 -0.019 0.000 1.170 145 A CA 2.334 54.341 52.037 -0.050 0.000 0.636 145 A CB -0.803 18.169 19.000 -0.047 0.000 0.810 145 A HN 1.282 nan 8.150 nan 0.000 0.448 146 H N -1.157 117.878 119.070 -0.058 0.000 2.456 146 H HA 0.016 4.572 4.556 0.000 0.000 0.296 146 H C 1.897 177.229 175.328 0.006 0.000 1.079 146 H CA 1.373 57.399 56.048 -0.035 0.000 1.322 146 H CB -0.654 29.077 29.762 -0.053 0.000 1.388 146 H HN 0.505 nan 8.280 nan 0.000 0.538 147 I N 0.764 120.992 120.570 -0.569 0.000 2.584 147 I HA -0.030 4.140 4.170 0.000 0.000 0.255 147 I C 2.526 178.567 176.117 -0.126 0.000 1.145 147 I CA 0.804 61.920 61.300 -0.306 0.000 1.462 147 I CB -0.300 37.492 38.000 -0.348 0.000 1.102 147 I HN 0.292 nan 8.210 nan 0.000 0.433 148 A N 0.584 123.326 122.820 -0.129 0.000 1.873 148 A HA -0.214 4.106 4.320 0.000 0.000 0.215 148 A C 2.075 179.625 177.584 -0.057 0.000 1.186 148 A CA 1.594 53.572 52.037 -0.099 0.000 0.616 148 A CB -0.585 18.370 19.000 -0.075 0.000 0.823 148 A HN 0.507 nan 8.150 nan 0.000 0.442 149 E N -1.690 118.500 120.200 -0.017 0.000 2.268 149 E HA -0.181 4.169 4.350 0.000 0.000 0.195 149 E C 1.752 178.402 176.600 0.083 0.000 0.995 149 E CA 1.060 57.471 56.400 0.019 0.000 0.836 149 E CB -0.219 29.498 29.700 0.028 0.000 0.763 149 E HN 0.748 nan 8.360 nan 0.000 0.491 150 Y N 1.905 122.155 120.300 -0.082 0.000 2.263 150 Y HA -0.140 4.410 4.550 0.000 0.000 0.292 150 Y C 1.831 177.678 175.900 -0.090 0.000 1.130 150 Y CA 1.005 59.062 58.100 -0.072 0.000 1.179 150 Y CB -0.101 38.313 38.460 -0.076 0.000 0.998 150 Y HN -0.025 nan 8.280 nan 0.000 0.532 151 D N -0.265 120.062 120.400 -0.121 0.000 2.269 151 D HA -0.168 4.472 4.640 0.000 0.000 0.208 151 D C 1.630 177.836 176.300 -0.156 0.000 0.963 151 D CA 0.830 54.690 54.000 -0.233 0.000 0.864 151 D CB 0.200 40.849 40.800 -0.251 0.000 0.936 151 D HN 0.368 nan 8.370 nan 0.000 0.505 152 E N 0.797 120.946 120.200 -0.085 0.000 2.110 152 E HA -0.133 4.217 4.350 0.000 0.000 0.193 152 E C 0.685 177.252 176.600 -0.055 0.000 0.988 152 E CA 0.898 57.263 56.400 -0.059 0.000 0.804 152 E CB -0.156 29.528 29.700 -0.027 0.000 0.745 152 E HN 0.332 nan 8.360 nan 0.000 0.458 153 Q N 0.593 120.365 119.800 -0.047 0.000 3.254 153 Q HA 0.072 4.413 4.340 0.000 0.000 0.315 153 Q C 0.322 176.259 176.000 -0.104 0.000 1.405 153 Q CA -0.552 55.226 55.803 -0.041 0.000 0.966 153 Q CB 0.195 28.946 28.738 0.021 0.000 1.706 153 Q HN 0.195 nan 8.270 nan 0.000 0.525 154 L N 1.003 122.166 121.223 -0.101 0.000 2.008 154 L HA -0.169 4.171 4.340 0.000 0.000 0.236 154 L C 1.392 178.205 176.870 -0.095 0.000 1.082 154 L CA 2.103 56.874 54.840 -0.116 0.000 1.932 154 L CB -0.194 41.807 42.059 -0.096 0.000 1.627 154 L HN 0.716 nan 8.230 nan 0.000 0.843 155 E N -1.588 118.569 120.200 -0.072 0.000 4.028 155 E HA -0.237 4.113 4.350 0.000 0.000 0.343 155 E C -0.484 176.081 176.600 -0.058 0.000 0.700 155 E CA 1.094 57.461 56.400 -0.055 0.000 1.288 155 E CB -0.658 29.015 29.700 -0.046 0.000 1.677 155 E HN 0.645 nan 8.360 nan 0.000 0.424 156 E N -0.619 119.535 120.200 -0.076 0.000 3.127 156 E HA 0.172 4.522 4.350 0.000 0.000 0.338 156 E C -2.840 173.700 176.600 -0.100 0.000 1.049 156 E CA -1.182 55.175 56.400 -0.073 0.000 0.864 156 E CB 1.334 30.997 29.700 -0.062 0.000 1.247 156 E HN -0.080 nan 8.360 nan 0.000 0.452 157 P HA -0.044 nan 4.420 nan 0.000 0.265 157 P C 0.241 177.474 177.300 -0.112 0.000 1.187 157 P CA -0.200 62.840 63.100 -0.100 0.000 0.766 157 P CB 0.586 32.254 31.700 -0.055 0.000 0.820 158 L N 3.721 124.833 121.223 -0.184 0.000 2.044 158 L HA 0.035 4.375 4.340 0.000 0.000 0.205 158 L C 0.315 177.204 176.870 0.033 0.000 1.075 158 L CA 1.656 56.381 54.840 -0.191 0.000 0.747 158 L CB -0.796 41.035 42.059 -0.381 0.000 0.903 158 L HN 0.232 nan 8.230 nan 0.000 0.435 159 Y N -0.229 120.055 120.300 -0.026 0.000 2.316 159 Y HA 0.255 4.805 4.550 0.000 0.000 0.331 159 Y C 1.677 177.577 175.900 0.000 0.000 1.083 159 Y CA -0.525 57.580 58.100 0.009 0.000 1.206 159 Y CB 1.040 39.535 38.460 0.059 0.000 1.195 159 Y HN 0.042 nan 8.280 nan 0.000 0.497 160 S N 2.783 118.580 115.700 0.161 0.000 2.326 160 S HA 0.014 4.484 4.470 0.000 0.000 0.211 160 S C 1.148 175.792 174.600 0.072 0.000 1.031 160 S CA 0.746 58.995 58.200 0.080 0.000 0.985 160 S CB -0.673 62.556 63.200 0.048 0.000 0.961 160 S HN 0.931 nan 8.310 nan 0.000 0.436 161 G N 1.836 110.669 108.800 0.056 0.000 2.367 161 G HA2 0.225 4.185 3.960 0.000 0.000 0.282 161 G HA3 0.225 4.185 3.960 0.000 0.000 0.282 161 G C -0.694 174.260 174.900 0.090 0.000 1.140 161 G CA -0.253 44.875 45.100 0.047 0.000 1.088 161 G HN 0.585 nan 8.290 nan 0.000 0.431 162 D N 2.168 122.616 120.400 0.081 0.000 2.433 162 D HA -0.061 4.579 4.640 0.000 0.000 0.274 162 D C 0.948 177.331 176.300 0.138 0.000 1.344 162 D CA 0.071 54.127 54.000 0.092 0.000 0.989 162 D CB 0.086 40.906 40.800 0.034 0.000 1.116 162 D HN 0.275 nan 8.370 nan 0.000 0.533 163 F N 3.692 123.669 119.950 0.045 0.000 2.317 163 F HA 0.172 4.699 4.527 0.000 0.000 0.290 163 F C -0.334 175.478 175.800 0.020 0.000 1.075 163 F CA 0.357 58.365 58.000 0.014 0.000 1.380 163 F CB 0.207 39.215 39.000 0.013 0.000 1.093 163 F HN 0.378 nan 8.300 nan 0.000 0.524 164 D N -1.130 119.119 120.400 -0.251 0.000 2.783 164 D HA 0.342 4.982 4.640 0.000 0.000 0.253 164 D C 0.084 176.267 176.300 -0.195 0.000 1.206 164 D CA -0.049 53.728 54.000 -0.370 0.000 0.740 164 D CB 0.598 40.964 40.800 -0.723 0.000 1.313 164 D HN 0.152 nan 8.370 nan 0.000 0.427 165 A N 0.774 123.487 122.820 -0.179 0.000 1.832 165 A HA 0.441 4.762 4.320 0.000 0.000 0.214 165 A C 1.951 179.426 177.584 -0.181 0.000 1.242 165 A CA 1.817 53.767 52.037 -0.145 0.000 0.603 165 A CB -1.189 17.743 19.000 -0.114 0.000 0.902 165 A HN 1.059 nan 8.150 nan 0.000 0.455 166 A N -0.571 122.147 122.820 -0.171 0.000 2.252 166 A HA 0.329 4.650 4.320 0.000 0.000 0.207 166 A C -0.131 177.343 177.584 -0.183 0.000 1.194 166 A CA 0.597 52.536 52.037 -0.163 0.000 0.809 166 A CB -0.759 18.168 19.000 -0.121 0.000 0.814 166 A HN 0.584 nan 8.150 nan 0.000 0.482 167 D N -2.291 117.970 120.400 -0.233 0.000 10.981 167 D HA -0.159 4.481 4.640 0.000 0.000 0.357 167 D C -0.694 175.532 176.300 -0.122 0.000 3.119 167 D CA 1.237 55.117 54.000 -0.200 0.000 2.642 167 D CB -0.386 40.279 40.800 -0.225 0.000 1.160 167 D HN 0.288 nan 8.370 nan 0.000 0.934 168 L N 1.781 122.989 121.223 -0.024 0.000 2.471 168 L HA 0.292 4.633 4.340 0.000 0.000 0.263 168 L C -1.753 175.221 176.870 0.173 0.000 0.985 168 L CA -1.489 53.375 54.840 0.039 0.000 0.868 168 L CB 2.287 44.332 42.059 -0.024 0.000 1.203 168 L HN 0.166 nan 8.230 nan 0.000 0.429 169 P HA -0.024 nan 4.420 nan 0.000 0.229 169 P C 0.830 178.268 177.300 0.230 0.000 1.160 169 P CA 0.567 63.751 63.100 0.139 0.000 0.777 169 P CB 0.468 32.173 31.700 0.009 0.000 0.814 170 E N -1.879 118.433 120.200 0.187 0.000 2.268 170 E HA -0.182 4.168 4.350 0.000 0.000 0.195 170 E C 1.792 178.569 176.600 0.296 0.000 0.995 170 E CA 0.793 57.310 56.400 0.195 0.000 0.836 170 E CB -0.807 28.961 29.700 0.113 0.000 0.763 170 E HN 0.501 nan 8.360 nan 0.000 0.491 171 H N -1.423 117.781 119.070 0.225 0.000 2.428 171 H HA -0.096 4.460 4.556 0.000 0.000 0.296 171 H C 1.792 177.391 175.328 0.452 0.000 1.062 171 H CA 0.754 56.963 56.048 0.268 0.000 1.350 171 H CB 0.051 29.942 29.762 0.216 0.000 1.403 171 H HN 0.271 nan 8.280 nan 0.000 0.533 172 F N 1.888 122.094 119.950 0.426 0.000 2.102 172 F HA -0.191 4.336 4.527 0.000 0.000 0.298 172 F C 1.514 177.426 175.800 0.186 0.000 1.105 172 F CA 2.091 60.303 58.000 0.353 0.000 1.239 172 F CB -0.305 38.800 39.000 0.176 0.000 0.991 172 F HN 0.157 nan 8.300 nan 0.000 0.474 173 D N 0.056 120.572 120.400 0.194 0.000 2.178 173 D HA -0.172 4.468 4.640 0.000 0.000 0.201 173 D C 2.049 178.378 176.300 0.047 0.000 0.980 173 D CA 1.605 55.647 54.000 0.070 0.000 0.842 173 D CB -0.208 40.706 40.800 0.190 0.000 0.948 173 D HN 0.496 nan 8.370 nan 0.000 0.472 174 E N -0.262 120.033 120.200 0.157 0.000 2.106 174 E HA -0.127 4.224 4.350 0.000 0.000 0.192 174 E C 1.801 178.478 176.600 0.128 0.000 0.984 174 E CA 0.363 56.871 56.400 0.180 0.000 0.806 174 E CB 0.038 29.924 29.700 0.310 0.000 0.750 174 E HN 0.172 nan 8.360 nan 0.000 0.458 175 L N 1.193 122.472 121.223 0.093 0.000 2.131 175 L HA -0.076 4.264 4.340 0.000 0.000 0.206 175 L C 2.323 179.100 176.870 -0.155 0.000 1.087 175 L CA 1.553 56.386 54.840 -0.011 0.000 0.767 175 L CB -0.317 41.702 42.059 -0.067 0.000 0.917 175 L HN -0.096 nan 8.230 nan 0.000 0.441 176 R N -0.539 119.785 120.500 -0.292 0.000 2.096 176 R HA -0.234 4.106 4.340 0.000 0.000 0.235 176 R C 2.187 178.435 176.300 -0.086 0.000 1.127 176 R CA 1.669 57.621 56.100 -0.247 0.000 0.968 176 R CB -0.168 29.907 30.300 -0.376 0.000 0.861 176 R HN 0.452 nan 8.270 nan 0.000 0.440 177 E N -0.136 120.039 120.200 -0.043 0.000 2.077 177 E HA -0.131 4.220 4.350 0.000 0.000 0.193 177 E C 1.595 178.202 176.600 0.012 0.000 0.989 177 E CA 2.316 58.723 56.400 0.011 0.000 0.800 177 E CB -0.204 29.520 29.700 0.041 0.000 0.746 177 E HN 0.317 nan 8.360 nan 0.000 0.452 178 T N 0.833 115.397 114.554 0.017 0.000 2.708 178 T HA -0.098 4.253 4.350 0.000 0.000 0.266 178 T C 1.838 176.536 174.700 -0.002 0.000 1.037 178 T CA 1.461 63.586 62.100 0.040 0.000 1.146 178 T CB -0.240 68.684 68.868 0.093 0.000 0.865 178 T HN 0.120 nan 8.240 nan 0.000 0.435 179 L N 0.089 121.262 121.223 -0.083 0.000 2.044 179 L HA 0.060 4.400 4.340 0.000 0.000 0.205 179 L C 2.232 179.048 176.870 -0.090 0.000 1.075 179 L CA 0.613 55.358 54.840 -0.158 0.000 0.747 179 L CB -0.483 41.424 42.059 -0.253 0.000 0.903 179 L HN 0.179 nan 8.230 nan 0.000 0.435 180 L N 0.048 121.237 121.223 -0.056 0.000 2.622 180 L HA -0.021 4.319 4.340 0.000 0.000 0.233 180 L C 0.655 177.518 176.870 -0.011 0.000 1.156 180 L CA 0.805 55.629 54.840 -0.027 0.000 0.866 180 L CB -0.820 41.238 42.059 -0.002 0.000 0.980 180 L HN 0.175 nan 8.230 nan 0.000 0.448 181 D N -2.194 118.203 120.400 -0.005 0.000 2.354 181 D HA 0.249 4.889 4.640 0.000 0.000 0.247 181 D C 1.470 177.776 176.300 0.009 0.000 1.138 181 D CA 0.602 54.608 54.000 0.011 0.000 0.958 181 D CB 1.299 42.115 40.800 0.026 0.000 1.144 181 D HN 0.029 nan 8.370 nan 0.000 0.458 182 G N 0.864 109.672 108.800 0.014 0.000 2.404 182 G HA2 -0.208 3.752 3.960 0.000 0.000 0.215 182 G HA3 -0.208 3.752 3.960 0.000 0.000 0.215 182 G C 0.962 175.874 174.900 0.021 0.000 1.174 182 G CA 0.582 45.690 45.100 0.014 0.000 0.780 182 G HN 0.591 nan 8.290 nan 0.000 0.537 183 D N 0.089 120.507 120.400 0.030 0.000 2.062 183 D HA -0.118 4.522 4.640 0.000 0.000 0.249 183 D C 1.229 177.561 176.300 0.053 0.000 1.114 183 D CA 1.172 55.195 54.000 0.039 0.000 0.990 183 D CB -0.234 40.592 40.800 0.044 0.000 1.442 183 D HN 0.205 nan 8.370 nan 0.000 0.533 184 I N 1.150 121.770 120.570 0.082 0.000 6.173 184 I HA -0.296 3.875 4.170 0.000 0.000 0.126 184 I C -0.830 175.373 176.117 0.143 0.000 1.365 184 I CA 0.495 61.881 61.300 0.143 0.000 2.531 184 I CB 0.214 38.278 38.000 0.106 0.000 2.545 184 I HN 0.224 nan 8.210 nan 0.000 0.297 185 E N 8.363 128.673 120.200 0.183 0.000 1.924 185 E HA 0.343 4.693 4.350 0.000 0.000 0.261 185 E C -0.005 176.705 176.600 0.183 0.000 1.088 185 E CA -0.450 56.019 56.400 0.114 0.000 0.909 185 E CB 0.526 30.241 29.700 0.026 0.000 1.112 185 E HN 0.391 nan 8.360 nan 0.000 0.425 186 L N 0.000 121.309 121.223 0.144 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.919 54.840 0.131 0.000 0.813 186 L CB 0.000 42.093 42.059 0.056 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502