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 3ccv_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 0.000 177.334 177.584 -0.416 0.000 1.274 1 A CA 0.000 51.723 52.037 -0.523 0.000 0.836 1 A CB 0.000 18.472 19.000 -0.880 0.000 0.831 2 T N 0.365 114.581 114.554 -0.563 0.000 2.708 2 T HA 0.380 4.730 4.350 0.000 0.000 0.266 2 T C 1.095 175.754 174.700 -0.070 0.000 1.037 2 T CA 1.975 63.948 62.100 -0.212 0.000 1.146 2 T CB -0.329 68.490 68.868 -0.082 0.000 0.865 2 T HN 1.443 nan 8.240 nan 0.000 0.435 3 G N -0.087 108.715 108.800 0.004 0.000 2.731 3 G HA2 0.467 4.427 3.960 0.000 0.000 0.309 3 G HA3 0.467 4.427 3.960 0.000 0.000 0.309 3 G C -2.301 172.644 174.900 0.074 0.000 1.273 3 G CA -0.705 44.417 45.100 0.036 0.000 0.798 3 G HN -0.087 nan 8.290 nan 0.000 0.509 4 P HA 0.093 nan 4.420 nan 0.000 0.218 4 P C 1.733 179.074 177.300 0.069 0.000 1.152 4 P CA 0.521 63.654 63.100 0.055 0.000 0.826 4 P CB 0.276 31.995 31.700 0.033 0.000 0.790 5 R N -1.565 118.977 120.500 0.071 0.000 2.148 5 R HA -0.055 4.285 4.340 0.000 0.000 0.227 5 R C 0.582 176.922 176.300 0.066 0.000 1.103 5 R CA 0.080 56.212 56.100 0.054 0.000 0.983 5 R CB -0.612 29.714 30.300 0.043 0.000 0.874 5 R HN 0.195 nan 8.270 nan 0.000 0.451 6 Y N 1.731 122.029 120.300 -0.003 0.000 2.805 6 Y HA -0.162 4.388 4.550 0.000 0.000 0.337 6 Y C -0.049 175.849 175.900 -0.004 0.000 1.252 6 Y CA 0.591 58.689 58.100 -0.002 0.000 1.515 6 Y CB 0.403 38.862 38.460 -0.001 0.000 1.305 6 Y HN -0.229 nan 8.280 nan 0.000 0.600 7 K N 4.839 124.861 120.400 -0.629 0.000 2.425 7 K HA 0.472 4.793 4.320 0.000 0.000 0.259 7 K C -2.043 174.320 176.600 -0.396 0.000 0.978 7 K CA -0.525 55.542 56.287 -0.368 0.000 0.883 7 K CB 0.697 33.025 32.500 -0.285 0.000 1.110 7 K HN 0.421 nan 8.250 nan 0.000 0.436 8 V N 7.095 126.979 119.914 -0.050 0.000 2.432 8 V HA 0.351 4.471 4.120 0.000 0.000 0.275 8 V C -1.821 174.276 176.094 0.005 0.000 1.043 8 V CA -1.727 60.622 62.300 0.082 0.000 0.925 8 V CB 0.911 32.835 31.823 0.169 0.000 0.985 8 V HN 0.821 nan 8.190 nan 0.000 0.466 9 P HA 0.101 nan 4.420 nan 0.000 0.270 9 P C 0.126 177.418 177.300 -0.013 0.000 1.221 9 P CA -0.095 62.998 63.100 -0.011 0.000 0.788 9 P CB 0.365 32.077 31.700 0.021 0.000 0.904 10 M N 1.060 120.627 119.600 -0.055 0.000 2.250 10 M HA 0.034 4.514 4.480 0.000 0.000 0.325 10 M C 1.984 178.299 176.300 0.025 0.000 1.084 10 M CA 0.406 55.663 55.300 -0.072 0.000 1.161 10 M CB 0.262 32.708 32.600 -0.257 0.000 1.481 10 M HN 0.376 nan 8.290 nan 0.000 0.449 11 R N 1.435 121.961 120.500 0.042 0.000 2.094 11 R HA -0.143 4.197 4.340 0.000 0.000 0.239 11 R C 1.702 178.067 176.300 0.108 0.000 1.137 11 R CA 1.879 58.020 56.100 0.069 0.000 0.943 11 R CB -0.020 30.314 30.300 0.057 0.000 0.850 11 R HN 0.589 nan 8.270 nan 0.000 0.433 12 R N -0.164 120.442 120.500 0.177 0.000 2.357 12 R HA -0.108 4.232 4.340 0.000 0.000 0.202 12 R C 1.966 178.396 176.300 0.216 0.000 1.047 12 R CA 0.670 56.883 56.100 0.189 0.000 1.034 12 R CB -0.045 30.369 30.300 0.190 0.000 0.875 12 R HN 0.081 nan 8.270 nan 0.000 0.473 13 R N 0.800 121.441 120.500 0.236 0.000 2.123 13 R HA 0.093 4.433 4.340 0.000 0.000 0.209 13 R C 1.867 178.232 176.300 0.108 0.000 1.078 13 R CA 0.935 57.150 56.100 0.192 0.000 1.028 13 R CB -0.062 30.342 30.300 0.173 0.000 0.939 13 R HN -0.045 nan 8.270 nan 0.000 0.463 14 R N 0.671 121.223 120.500 0.087 0.000 2.083 14 R HA -0.106 4.234 4.340 0.000 0.000 0.237 14 R C 1.872 178.207 176.300 0.059 0.000 1.137 14 R CA 2.084 58.224 56.100 0.066 0.000 0.951 14 R CB -0.255 30.082 30.300 0.060 0.000 0.851 14 R HN 0.388 nan 8.270 nan 0.000 0.434 15 E N -0.079 120.157 120.200 0.060 0.000 2.409 15 E HA -0.045 4.305 4.350 0.000 0.000 0.198 15 E C 0.434 177.058 176.600 0.040 0.000 1.024 15 E CA 0.482 56.909 56.400 0.046 0.000 0.861 15 E CB 0.081 29.807 29.700 0.044 0.000 0.788 15 E HN 0.402 nan 8.360 nan 0.000 0.521 16 A N 1.308 124.158 122.820 0.050 0.000 2.739 16 A HA -0.283 4.037 4.320 0.000 0.000 0.296 16 A C 1.029 178.626 177.584 0.021 0.000 1.488 16 A CA 1.195 53.256 52.037 0.039 0.000 0.746 16 A CB -1.791 17.228 19.000 0.031 0.000 1.047 16 A HN 0.393 nan 8.150 nan 0.000 0.477 17 R N -1.221 119.288 120.500 0.016 0.000 2.369 17 R HA 0.153 4.494 4.340 0.000 0.000 0.210 17 R C -0.120 176.148 176.300 -0.053 0.000 0.881 17 R CA 0.853 56.947 56.100 -0.011 0.000 1.031 17 R CB 0.628 30.925 30.300 -0.005 0.000 1.184 17 R HN 0.448 nan 8.270 nan 0.000 0.581 18 T N 1.203 115.709 114.554 -0.080 0.000 2.840 18 T HA 0.109 4.460 4.350 0.000 0.000 0.287 18 T C -1.422 173.158 174.700 -0.199 0.000 0.991 18 T CA -0.632 61.333 62.100 -0.226 0.000 0.964 18 T CB 2.213 70.780 68.868 -0.500 0.000 0.954 18 T HN -0.082 nan 8.240 nan 0.000 0.438 19 D N 1.908 122.222 120.400 -0.143 0.000 2.453 19 D HA 0.197 4.837 4.640 0.000 0.000 0.223 19 D C 0.509 176.785 176.300 -0.040 0.000 1.183 19 D CA -0.370 53.618 54.000 -0.021 0.000 0.933 19 D CB 0.183 40.990 40.800 0.012 0.000 1.038 19 D HN 0.504 nan 8.370 nan 0.000 0.513 20 Y N 1.581 121.910 120.300 0.049 0.000 2.315 20 Y HA -0.197 4.353 4.550 0.000 0.000 0.288 20 Y C 2.203 178.080 175.900 -0.039 0.000 1.154 20 Y CA 1.132 59.229 58.100 -0.004 0.000 1.229 20 Y CB 0.001 38.438 38.460 -0.039 0.000 0.980 20 Y HN 0.642 nan 8.280 nan 0.000 0.540 21 H N -0.859 118.289 119.070 0.130 0.000 2.333 21 H HA -0.161 4.395 4.556 0.000 0.000 0.302 21 H C 2.085 177.440 175.328 0.045 0.000 1.075 21 H CA 1.651 57.745 56.048 0.078 0.000 1.348 21 H CB -0.071 29.724 29.762 0.055 0.000 1.393 21 H HN 0.418 nan 8.280 nan 0.000 0.509 22 Q N 1.030 120.914 119.800 0.140 0.000 2.167 22 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 22 Q C 2.373 178.389 176.000 0.027 0.000 0.970 22 Q CA 0.914 56.757 55.803 0.067 0.000 0.855 22 Q CB 0.189 28.951 28.738 0.039 0.000 0.911 22 Q HN 0.102 nan 8.270 nan 0.000 0.438 23 R N 0.159 120.659 120.500 0.001 0.000 2.083 23 R HA -0.182 4.158 4.340 0.000 0.000 0.237 23 R C 2.048 178.351 176.300 0.004 0.000 1.137 23 R CA 1.481 57.562 56.100 -0.033 0.000 0.951 23 R CB -0.677 29.564 30.300 -0.098 0.000 0.851 23 R HN 0.371 nan 8.270 nan 0.000 0.434 24 L N 0.596 121.833 121.223 0.023 0.000 1.994 24 L HA -0.049 4.291 4.340 0.000 0.000 0.208 24 L C 2.098 178.979 176.870 0.019 0.000 1.071 24 L CA 1.880 56.731 54.840 0.019 0.000 0.745 24 L CB -0.624 41.436 42.059 0.002 0.000 0.892 24 L HN 0.097 nan 8.230 nan 0.000 0.431 25 R N -1.152 119.366 120.500 0.030 0.000 2.117 25 R HA -0.190 4.150 4.340 0.000 0.000 0.243 25 R C 2.099 178.411 176.300 0.021 0.000 1.143 25 R CA 1.489 57.607 56.100 0.029 0.000 0.968 25 R CB -0.615 29.709 30.300 0.040 0.000 0.863 25 R HN 0.263 nan 8.270 nan 0.000 0.444 26 L N 0.358 121.591 121.223 0.018 0.000 2.027 26 L HA -0.103 4.237 4.340 0.000 0.000 0.206 26 L C 1.920 178.795 176.870 0.009 0.000 1.074 26 L CA 1.659 56.506 54.840 0.012 0.000 0.745 26 L CB -0.539 41.522 42.059 0.003 0.000 0.898 26 L HN 0.195 nan 8.230 nan 0.000 0.433 27 L N -1.104 120.123 121.223 0.007 0.000 2.191 27 L HA -0.228 4.113 4.340 0.000 0.000 0.212 27 L C 2.377 179.252 176.870 0.008 0.000 1.103 27 L CA 0.892 55.736 54.840 0.007 0.000 0.769 27 L CB -0.545 41.519 42.059 0.009 0.000 0.908 27 L HN 0.268 nan 8.230 nan 0.000 0.438 28 K N 0.113 120.518 120.400 0.009 0.000 2.211 28 K HA -0.170 4.151 4.320 0.000 0.000 0.204 28 K C 2.345 178.949 176.600 0.007 0.000 1.047 28 K CA 1.605 57.897 56.287 0.008 0.000 0.935 28 K CB -0.130 32.376 32.500 0.010 0.000 0.728 28 K HN 0.427 nan 8.250 nan 0.000 0.452 29 S N -0.684 115.021 115.700 0.007 0.000 2.382 29 S HA -0.080 4.391 4.470 0.000 0.000 0.228 29 S C 1.778 176.381 174.600 0.005 0.000 1.027 29 S CA 1.196 59.400 58.200 0.006 0.000 0.991 29 S CB -0.305 62.900 63.200 0.008 0.000 0.823 29 S HN 0.474 nan 8.310 nan 0.000 0.469 30 G N 1.026 109.829 108.800 0.004 0.000 2.241 30 G HA2 -0.241 3.719 3.960 0.000 0.000 0.244 30 G HA3 -0.241 3.719 3.960 0.000 0.000 0.244 30 G C 0.046 174.948 174.900 0.003 0.000 0.998 30 G CA 0.255 45.356 45.100 0.003 0.000 0.621 30 G HN 0.654 nan 8.290 nan 0.000 0.519 31 K N 1.116 121.519 120.400 0.004 0.000 2.098 31 K HA 0.514 4.834 4.320 0.000 0.000 0.257 31 K C -2.481 174.120 176.600 0.002 0.000 0.999 31 K CA -1.746 54.543 56.287 0.003 0.000 0.924 31 K CB 0.751 33.254 32.500 0.005 0.000 1.028 31 K HN 0.037 nan 8.250 nan 0.000 0.466 32 P HA 0.121 nan 4.420 nan 0.000 0.274 32 P C -0.904 176.395 177.300 -0.001 0.000 1.231 32 P CA -0.206 62.893 63.100 -0.002 0.000 0.790 32 P CB 0.598 32.295 31.700 -0.004 0.000 0.951 33 R N 1.451 121.949 120.500 -0.004 0.000 2.349 33 R HA 0.361 4.701 4.340 0.000 0.000 0.299 33 R C -0.346 175.949 176.300 -0.008 0.000 1.027 33 R CA -0.865 55.232 56.100 -0.005 0.000 0.958 33 R CB 0.399 30.693 30.300 -0.010 0.000 1.047 33 R HN 0.363 nan 8.270 nan 0.000 0.468 34 L N 4.712 125.932 121.223 -0.005 0.000 2.352 34 L HA 0.186 4.526 4.340 0.000 0.000 0.272 34 L C -0.774 176.088 176.870 -0.014 0.000 1.109 34 L CA -0.258 54.575 54.840 -0.011 0.000 0.952 34 L CB 0.929 42.984 42.059 -0.007 0.000 1.314 34 L HN 0.319 nan 8.230 nan 0.000 0.427 35 V N 5.143 125.045 119.914 -0.020 0.000 2.409 35 V HA 0.284 4.404 4.120 0.000 0.000 0.270 35 V C 1.001 177.077 176.094 -0.031 0.000 1.019 35 V CA 0.253 62.538 62.300 -0.025 0.000 1.066 35 V CB -0.145 31.663 31.823 -0.025 0.000 1.021 35 V HN 0.859 nan 8.190 nan 0.000 0.476 36 A N 7.885 130.683 122.820 -0.036 0.000 2.252 36 A HA 0.785 5.105 4.320 0.000 0.000 0.309 36 A C 0.056 177.607 177.584 -0.054 0.000 1.285 36 A CA -0.658 51.350 52.037 -0.048 0.000 0.900 36 A CB 0.327 19.296 19.000 -0.052 0.000 1.157 36 A HN 0.669 nan 8.150 nan 0.000 0.536 37 R N 2.354 122.823 120.500 -0.052 0.000 2.628 37 R HA 0.454 4.794 4.340 0.000 0.000 0.288 37 R C -0.749 175.522 176.300 -0.050 0.000 0.980 37 R CA -0.482 55.590 56.100 -0.046 0.000 0.891 37 R CB 2.196 32.478 30.300 -0.029 0.000 1.188 37 R HN 0.831 nan 8.270 nan 0.000 0.450 38 K N 0.286 120.661 120.400 -0.042 0.000 2.288 38 K HA 0.653 4.973 4.320 0.000 0.000 0.234 38 K C -0.124 176.470 176.600 -0.010 0.000 1.037 38 K CA -0.760 55.506 56.287 -0.035 0.000 0.914 38 K CB 1.517 33.995 32.500 -0.036 0.000 1.197 38 K HN 0.457 nan 8.250 nan 0.000 0.471 39 S N -1.053 114.649 115.700 0.003 0.000 2.588 39 S HA 0.188 4.658 4.470 0.000 0.000 0.269 39 S C -0.036 174.572 174.600 0.013 0.000 1.157 39 S CA -0.750 57.468 58.200 0.029 0.000 0.824 39 S CB 1.041 64.293 63.200 0.086 0.000 1.126 39 S HN 0.653 nan 8.310 nan 0.000 0.464 40 N N 1.596 120.303 118.700 0.012 0.000 2.043 40 N HA -0.063 4.677 4.740 0.000 0.000 0.193 40 N C 1.130 176.615 175.510 -0.041 0.000 1.037 40 N CA 1.523 54.569 53.050 -0.007 0.000 0.851 40 N CB -0.211 38.275 38.487 -0.001 0.000 1.027 40 N HN 0.552 nan 8.380 nan 0.000 0.422 41 K N -0.979 119.376 120.400 -0.074 0.000 2.308 41 K HA 0.097 4.418 4.320 0.000 0.000 0.197 41 K C 0.365 176.725 176.600 -0.399 0.000 1.049 41 K CA 0.413 56.557 56.287 -0.239 0.000 0.991 41 K CB 0.420 32.734 32.500 -0.309 0.000 0.836 41 K HN 0.265 nan 8.250 nan 0.000 0.500 42 H N -0.879 118.194 119.070 0.006 0.000 2.824 42 H HA 0.457 5.013 4.556 0.000 0.000 0.345 42 H C -0.955 174.285 175.328 -0.148 0.000 1.252 42 H CA -0.806 55.202 56.048 -0.067 0.000 1.246 42 H CB 2.036 31.775 29.762 -0.039 0.000 1.908 42 H HN -0.327 nan 8.280 nan 0.000 0.601 43 V N 1.503 121.346 119.914 -0.118 0.000 2.610 43 V HA 0.246 4.366 4.120 0.000 0.000 0.298 43 V C -0.214 175.708 176.094 -0.287 0.000 1.067 43 V CA -0.722 61.486 62.300 -0.155 0.000 0.894 43 V CB 2.394 34.170 31.823 -0.079 0.000 1.015 43 V HN 0.628 nan 8.190 nan 0.000 0.432 44 R N 3.679 124.042 120.500 -0.228 0.000 2.732 44 R HA 0.907 5.248 4.340 0.000 0.000 0.278 44 R C -0.672 175.579 176.300 -0.082 0.000 0.976 44 R CA -0.241 55.759 56.100 -0.167 0.000 0.963 44 R CB 1.995 32.256 30.300 -0.065 0.000 1.150 44 R HN 0.835 nan 8.270 nan 0.000 0.478 45 A N 3.771 126.558 122.820 -0.056 0.000 2.446 45 A HA 0.347 4.668 4.320 0.000 0.000 0.282 45 A C -1.376 176.189 177.584 -0.031 0.000 1.102 45 A CA -0.718 51.290 52.037 -0.048 0.000 0.737 45 A CB 1.482 20.444 19.000 -0.064 0.000 1.212 45 A HN 0.766 nan 8.150 nan 0.000 0.434 46 Q N 1.414 121.200 119.800 -0.023 0.000 2.306 46 Q HA 0.583 4.923 4.340 0.000 0.000 0.265 46 Q C -1.060 174.928 176.000 -0.019 0.000 1.022 46 Q CA -0.870 54.923 55.803 -0.016 0.000 0.853 46 Q CB 2.515 31.247 28.738 -0.009 0.000 1.327 46 Q HN 0.556 nan 8.270 nan 0.000 0.449 47 L N 2.869 124.082 121.223 -0.017 0.000 2.277 47 L HA 0.432 4.772 4.340 0.000 0.000 0.284 47 L C -1.034 175.829 176.870 -0.011 0.000 1.028 47 L CA -0.362 54.469 54.840 -0.016 0.000 0.835 47 L CB 1.266 43.315 42.059 -0.017 0.000 1.215 47 L HN 0.457 nan 8.230 nan 0.000 0.425 48 V N 3.175 123.082 119.914 -0.011 0.000 2.398 48 V HA 0.469 4.589 4.120 0.000 0.000 0.286 48 V C 0.544 176.634 176.094 -0.007 0.000 1.026 48 V CA -0.393 61.901 62.300 -0.009 0.000 0.868 48 V CB 1.947 33.763 31.823 -0.012 0.000 0.982 48 V HN 0.723 nan 8.190 nan 0.000 0.443 49 T N 4.174 118.725 114.554 -0.005 0.000 2.948 49 T HA 0.632 4.982 4.350 0.000 0.000 0.285 49 T C -0.728 173.971 174.700 -0.001 0.000 1.019 49 T CA -0.413 61.685 62.100 -0.003 0.000 1.013 49 T CB 1.314 70.181 68.868 -0.002 0.000 1.117 49 T HN 0.366 nan 8.240 nan 0.000 0.533 50 L N 1.867 123.091 121.223 0.000 0.000 2.312 50 L HA 0.723 5.063 4.340 0.000 0.000 0.281 50 L C 0.392 177.264 176.870 0.004 0.000 1.070 50 L CA 0.314 55.156 54.840 0.003 0.000 0.805 50 L CB 0.827 42.889 42.059 0.004 0.000 1.174 50 L HN 0.748 nan 8.230 nan 0.000 0.434 51 G N 3.581 112.385 108.800 0.005 0.000 2.574 51 G HA2 0.546 4.506 3.960 0.000 0.000 0.299 51 G HA3 0.546 4.506 3.960 0.000 0.000 0.299 51 G C -2.312 172.592 174.900 0.007 0.000 1.298 51 G CA -0.889 44.214 45.100 0.005 0.000 0.952 51 G HN 0.500 nan 8.290 nan 0.000 0.477 52 P HA -0.089 nan 4.420 nan 0.000 0.216 52 P C 1.049 178.353 177.300 0.008 0.000 1.153 52 P CA 1.103 64.207 63.100 0.006 0.000 0.858 52 P CB 0.347 32.050 31.700 0.004 0.000 0.789 53 N N -1.685 117.019 118.700 0.008 0.000 2.205 53 N HA 0.307 5.047 4.740 0.000 0.000 0.201 53 N C 0.731 176.248 175.510 0.012 0.000 1.128 53 N CA 0.611 53.666 53.050 0.009 0.000 0.867 53 N CB 1.017 39.508 38.487 0.007 0.000 0.996 53 N HN 0.156 nan 8.380 nan 0.000 0.503 54 G N -0.493 108.315 108.800 0.013 0.000 2.352 54 G HA2 -0.005 3.955 3.960 0.000 0.000 0.302 54 G HA3 -0.005 3.955 3.960 0.000 0.000 0.302 54 G C -2.003 172.903 174.900 0.010 0.000 1.370 54 G CA -0.912 44.197 45.100 0.015 0.000 0.918 54 G HN -0.107 nan 8.290 nan 0.000 0.610 55 D N 0.429 120.834 120.400 0.008 0.000 2.400 55 D HA 0.399 5.040 4.640 0.000 0.000 0.238 55 D C -0.420 175.881 176.300 0.001 0.000 1.157 55 D CA 0.483 54.484 54.000 0.002 0.000 0.889 55 D CB 1.024 41.822 40.800 -0.003 0.000 1.199 55 D HN 0.253 nan 8.370 nan 0.000 0.436 56 D N 0.333 120.733 120.400 -0.001 0.000 2.308 56 D HA 0.216 4.856 4.640 0.000 0.000 0.242 56 D C -0.580 175.718 176.300 -0.003 0.000 1.059 56 D CA -0.297 53.702 54.000 -0.001 0.000 0.830 56 D CB 1.386 42.185 40.800 -0.001 0.000 1.161 56 D HN 0.037 nan 8.370 nan 0.000 0.494 57 T N 3.438 117.990 114.554 -0.003 0.000 2.738 57 T HA 0.151 4.501 4.350 0.000 0.000 0.298 57 T C 1.514 176.211 174.700 -0.004 0.000 0.962 57 T CA -0.408 61.689 62.100 -0.004 0.000 0.972 57 T CB 0.934 69.799 68.868 -0.004 0.000 0.928 57 T HN 0.108 nan 8.240 nan 0.000 0.474 58 L N 2.646 123.866 121.223 -0.005 0.000 2.209 58 L HA 0.421 4.761 4.340 0.000 0.000 0.207 58 L C 1.214 178.081 176.870 -0.006 0.000 1.094 58 L CA 0.848 55.685 54.840 -0.005 0.000 0.790 58 L CB -0.237 41.819 42.059 -0.006 0.000 0.932 58 L HN 0.746 nan 8.230 nan 0.000 0.447 59 A N -1.775 121.040 122.820 -0.008 0.000 2.517 59 A HA 0.703 5.023 4.320 0.000 0.000 0.297 59 A C -0.406 177.172 177.584 -0.011 0.000 1.050 59 A CA -0.018 52.013 52.037 -0.010 0.000 0.694 59 A CB 1.253 20.244 19.000 -0.015 0.000 1.277 59 A HN 0.043 nan 8.150 nan 0.000 0.400 60 S N 0.309 116.005 115.700 -0.006 0.000 2.806 60 S HA 1.011 5.481 4.470 0.000 0.000 0.306 60 S C -0.426 174.174 174.600 -0.001 0.000 1.167 60 S CA -0.286 57.912 58.200 -0.003 0.000 0.847 60 S CB 1.730 64.935 63.200 0.008 0.000 1.216 60 S HN 2.610 nan 8.310 nan 0.000 0.532 61 A N 0.641 123.466 122.820 0.009 0.000 2.560 61 A HA 0.601 4.921 4.320 0.000 0.000 0.300 61 A C -1.444 176.163 177.584 0.039 0.000 1.062 61 A CA -0.547 51.499 52.037 0.015 0.000 0.767 61 A CB 0.550 19.530 19.000 -0.032 0.000 1.288 61 A HN 0.957 nan 8.150 nan 0.000 0.396 62 H N 1.745 120.791 119.070 -0.040 0.000 2.621 62 H HA 0.520 5.076 4.556 0.000 0.000 0.360 62 H C 1.338 176.643 175.328 -0.039 0.000 1.163 62 H CA 0.289 56.305 56.048 -0.053 0.000 1.194 62 H CB 2.401 32.107 29.762 -0.092 0.000 1.649 62 H HN 0.831 nan 8.280 nan 0.000 0.532 63 S N 1.810 117.410 115.700 -0.166 0.000 2.447 63 S HA -0.199 4.271 4.470 0.000 0.000 0.233 63 S C 2.045 176.782 174.600 0.227 0.000 1.006 63 S CA 1.208 59.430 58.200 0.036 0.000 0.957 63 S CB -0.356 62.886 63.200 0.069 0.000 0.773 63 S HN 0.632 nan 8.310 nan 0.000 0.507 64 S N 3.497 119.406 115.700 0.350 0.000 2.356 64 S HA -0.220 4.250 4.470 0.000 0.000 0.223 64 S C 1.454 176.138 174.600 0.140 0.000 1.032 64 S CA 1.311 59.618 58.200 0.179 0.000 1.005 64 S CB -1.230 61.877 63.200 -0.155 0.000 0.867 64 S HN 0.808 nan 8.310 nan 0.000 0.449 65 D N 0.830 121.300 120.400 0.116 0.000 2.378 65 D HA 0.063 4.704 4.640 0.000 0.000 0.227 65 D C 1.536 177.939 176.300 0.173 0.000 1.012 65 D CA 0.054 54.118 54.000 0.106 0.000 0.905 65 D CB -0.252 40.598 40.800 0.084 0.000 0.895 65 D HN 0.383 nan 8.370 nan 0.000 0.532 66 L N 0.625 121.938 121.223 0.150 0.000 2.156 66 L HA 0.131 4.471 4.340 0.000 0.000 0.208 66 L C 2.258 179.271 176.870 0.240 0.000 1.095 66 L CA 1.384 56.292 54.840 0.114 0.000 0.770 66 L CB -0.818 41.165 42.059 -0.127 0.000 0.914 66 L HN 0.150 nan 8.230 nan 0.000 0.439 67 A N -0.957 122.017 122.820 0.257 0.000 2.024 67 A HA -0.268 4.052 4.320 0.000 0.000 0.220 67 A C 2.243 179.932 177.584 0.175 0.000 1.164 67 A CA 1.580 53.785 52.037 0.281 0.000 0.643 67 A CB -0.728 18.397 19.000 0.208 0.000 0.806 67 A HN 0.610 nan 8.150 nan 0.000 0.451 68 E N -1.478 118.768 120.200 0.076 0.000 2.396 68 E HA -0.212 4.138 4.350 0.000 0.000 0.200 68 E C 0.416 176.801 176.600 -0.358 0.000 1.023 68 E CA 1.085 57.387 56.400 -0.163 0.000 0.857 68 E CB -0.126 29.401 29.700 -0.287 0.000 0.775 68 E HN 0.829 nan 8.360 nan 0.000 0.525 69 Y N -1.177 119.180 120.300 0.096 0.000 2.531 69 Y HA 0.342 4.892 4.550 0.000 0.000 0.249 69 Y C 0.822 176.819 175.900 0.161 0.000 1.168 69 Y CA 0.205 58.365 58.100 0.099 0.000 1.226 69 Y CB 1.665 40.164 38.460 0.064 0.000 1.177 69 Y HN 0.080 nan 8.280 nan 0.000 0.527 70 G N 0.033 109.010 108.800 0.295 0.000 2.580 70 G HA2 -0.217 3.743 3.960 0.000 0.000 0.204 70 G HA3 -0.217 3.743 3.960 0.000 0.000 0.204 70 G C -0.786 174.429 174.900 0.524 0.000 1.107 70 G CA -0.712 44.592 45.100 0.340 0.000 0.881 70 G HN 0.356 nan 8.290 nan 0.000 0.497 71 W N 1.724 123.099 121.300 0.126 0.000 2.338 71 W HA 0.552 5.212 4.660 0.000 0.000 0.315 71 W C 0.287 176.749 176.519 -0.095 0.000 1.005 71 W CA -0.689 56.623 57.345 -0.054 0.000 1.380 71 W CB 1.159 30.586 29.460 -0.056 0.000 1.235 71 W HN 0.375 nan 8.180 nan 0.000 0.409 72 E N 3.328 123.287 120.200 -0.402 0.000 2.474 72 E HA 0.150 4.500 4.350 0.000 0.000 0.195 72 E C 0.660 176.680 176.600 -0.967 0.000 1.039 72 E CA 0.067 56.265 56.400 -0.338 0.000 0.881 72 E CB 0.506 30.294 29.700 0.147 0.000 0.970 72 E HN 0.375 nan 8.360 nan 0.000 0.486 73 A N 1.576 123.333 122.820 -1.773 0.000 2.246 73 A HA 0.510 4.830 4.320 0.000 0.000 0.291 73 A C -2.345 174.695 177.584 -0.907 0.000 1.103 73 A CA -1.250 49.692 52.037 -1.824 0.000 0.844 73 A CB 0.117 17.848 19.000 -2.114 0.000 1.136 73 A HN 0.009 nan 8.150 nan 0.000 0.500 74 P HA 0.185 nan 4.420 nan 0.000 0.272 74 P C 0.355 177.659 177.300 0.007 0.000 1.254 74 P CA 0.427 63.343 63.100 -0.306 0.000 0.795 74 P CB 0.393 31.890 31.700 -0.338 0.000 1.022 75 T N -4.130 110.425 114.554 0.001 0.000 3.296 75 T HA 0.424 4.774 4.350 0.000 0.000 0.285 75 T C 0.757 175.462 174.700 0.008 0.000 1.014 75 T CA -0.251 61.911 62.100 0.103 0.000 0.920 75 T CB -0.661 68.310 68.868 0.172 0.000 1.143 75 T HN 0.448 nan 8.240 nan 0.000 0.522 76 G N 1.712 110.509 108.800 -0.005 0.000 4.379 76 G HA2 0.416 4.376 3.960 0.000 0.000 0.290 76 G HA3 0.416 4.376 3.960 0.000 0.000 0.290 76 G C -0.280 174.645 174.900 0.040 0.000 1.065 76 G CA -0.784 44.310 45.100 -0.010 0.000 0.833 76 G HN 0.590 nan 8.290 nan 0.000 0.512 77 N N -1.438 117.315 118.700 0.089 0.000 3.002 77 N HA 0.472 5.212 4.740 0.000 0.000 0.331 77 N C 1.381 176.969 175.510 0.130 0.000 1.384 77 N CA -1.038 52.087 53.050 0.125 0.000 0.780 77 N CB 0.635 39.218 38.487 0.159 0.000 1.492 77 N HN -0.249 nan 8.380 nan 0.000 0.608 78 M N -0.863 118.830 119.600 0.156 0.000 2.065 78 M HA -0.008 4.472 4.480 0.000 0.000 0.259 78 M C -0.884 175.479 176.300 0.106 0.000 1.069 78 M CA 1.824 57.189 55.300 0.109 0.000 1.110 78 M CB -2.300 30.343 32.600 0.072 0.000 1.328 78 M HN 0.463 nan 8.290 nan 0.000 0.405 79 P HA -0.095 nan 4.420 nan 0.000 0.216 79 P C 1.906 179.350 177.300 0.239 0.000 1.150 79 P CA 1.492 64.689 63.100 0.162 0.000 0.837 79 P CB -0.073 31.814 31.700 0.312 0.000 0.786 80 S N -0.762 115.043 115.700 0.175 0.000 2.348 80 S HA -0.198 4.272 4.470 0.000 0.000 0.221 80 S C 1.988 176.586 174.600 -0.003 0.000 1.033 80 S CA 1.561 59.766 58.200 0.009 0.000 1.010 80 S CB -1.134 62.145 63.200 0.132 0.000 0.891 80 S HN 0.062 nan 8.310 nan 0.000 0.442 81 A N 0.401 123.258 122.820 0.062 0.000 1.865 81 A HA -0.119 4.201 4.320 0.000 0.000 0.217 81 A C 2.060 179.689 177.584 0.076 0.000 1.191 81 A CA 1.939 54.002 52.037 0.044 0.000 0.623 81 A CB -1.486 17.546 19.000 0.052 0.000 0.826 81 A HN 0.806 nan 8.150 nan 0.000 0.444 82 Y N 0.520 120.855 120.300 0.058 0.000 2.097 82 Y HA -0.238 4.312 4.550 0.000 0.000 0.282 82 Y C 2.038 177.973 175.900 0.059 0.000 1.152 82 Y CA 2.139 60.309 58.100 0.117 0.000 1.136 82 Y CB -0.365 38.254 38.460 0.265 0.000 0.975 82 Y HN 0.222 nan 8.280 nan 0.000 0.498 83 L N -0.532 120.862 121.223 0.285 0.000 2.042 83 L HA -0.278 4.062 4.340 0.000 0.000 0.210 83 L C 2.392 179.163 176.870 -0.166 0.000 1.076 83 L CA 1.927 56.769 54.840 0.003 0.000 0.749 83 L CB -1.001 40.931 42.059 -0.212 0.000 0.893 83 L HN 0.278 nan 8.230 nan 0.000 0.432 84 T N -0.410 114.056 114.554 -0.147 0.000 2.746 84 T HA -0.143 4.207 4.350 0.000 0.000 0.267 84 T C 1.836 176.446 174.700 -0.149 0.000 1.039 84 T CA 1.378 63.393 62.100 -0.143 0.000 1.142 84 T CB -0.568 68.230 68.868 -0.117 0.000 0.866 84 T HN 0.585 nan 8.240 nan 0.000 0.444 85 G N 1.394 110.091 108.800 -0.171 0.000 2.418 85 G HA2 -0.142 3.818 3.960 0.000 0.000 0.217 85 G HA3 -0.142 3.818 3.960 0.000 0.000 0.217 85 G C 1.519 176.280 174.900 -0.233 0.000 1.158 85 G CA 0.764 45.750 45.100 -0.190 0.000 0.771 85 G HN 0.433 nan 8.290 nan 0.000 0.545 86 L N 0.042 121.068 121.223 -0.329 0.000 2.083 86 L HA 0.082 4.422 4.340 0.000 0.000 0.209 86 L C 2.474 179.225 176.870 -0.199 0.000 1.083 86 L CA 1.436 56.102 54.840 -0.289 0.000 0.752 86 L CB -0.508 41.368 42.059 -0.306 0.000 0.899 86 L HN 0.186 nan 8.230 nan 0.000 0.433 87 L N 0.014 121.118 121.223 -0.199 0.000 2.005 87 L HA -0.046 4.294 4.340 0.000 0.000 0.207 87 L C 2.565 179.358 176.870 -0.129 0.000 1.072 87 L CA 2.155 56.883 54.840 -0.188 0.000 0.744 87 L CB -1.271 40.668 42.059 -0.200 0.000 0.895 87 L HN 0.277 nan 8.230 nan 0.000 0.433 88 A N -0.605 122.149 122.820 -0.110 0.000 1.940 88 A HA -0.122 4.198 4.320 0.000 0.000 0.219 88 A C 2.320 179.858 177.584 -0.076 0.000 1.176 88 A CA 1.721 53.711 52.037 -0.077 0.000 0.631 88 A CB -1.606 17.352 19.000 -0.070 0.000 0.814 88 A HN 0.560 nan 8.150 nan 0.000 0.446 89 G N -0.192 108.548 108.800 -0.099 0.000 2.421 89 G HA2 -0.163 3.797 3.960 0.000 0.000 0.216 89 G HA3 -0.163 3.797 3.960 0.000 0.000 0.216 89 G C 1.562 176.418 174.900 -0.074 0.000 1.171 89 G CA 1.037 46.084 45.100 -0.088 0.000 0.775 89 G HN 0.438 nan 8.290 nan 0.000 0.543 90 L N -0.212 120.959 121.223 -0.086 0.000 2.046 90 L HA -0.067 4.273 4.340 0.000 0.000 0.208 90 L C 3.190 180.029 176.870 -0.052 0.000 1.077 90 L CA 1.133 55.930 54.840 -0.072 0.000 0.747 90 L CB -0.345 41.660 42.059 -0.092 0.000 0.896 90 L HN 0.147 nan 8.230 nan 0.000 0.432 91 R N -0.152 120.317 120.500 -0.052 0.000 2.096 91 R HA -0.143 4.197 4.340 0.000 0.000 0.235 91 R C 2.446 178.731 176.300 -0.025 0.000 1.127 91 R CA 1.289 57.370 56.100 -0.030 0.000 0.968 91 R CB -0.532 29.753 30.300 -0.024 0.000 0.861 91 R HN 0.370 nan 8.270 nan 0.000 0.440 92 A N 1.069 123.870 122.820 -0.031 0.000 1.877 92 A HA -0.200 4.120 4.320 0.000 0.000 0.216 92 A C 2.082 179.653 177.584 -0.022 0.000 1.186 92 A CA 1.143 53.165 52.037 -0.025 0.000 0.620 92 A CB -0.374 18.608 19.000 -0.030 0.000 0.822 92 A HN 0.207 nan 8.150 nan 0.000 0.443 93 Q N -0.552 119.232 119.800 -0.026 0.000 2.152 93 Q HA -0.196 4.145 4.340 0.000 0.000 0.206 93 Q C 1.977 177.967 176.000 -0.016 0.000 0.985 93 Q CA 1.506 57.296 55.803 -0.022 0.000 0.863 93 Q CB -0.338 28.385 28.738 -0.026 0.000 0.904 93 Q HN 0.640 nan 8.270 nan 0.000 0.422 94 E N 0.186 120.377 120.200 -0.015 0.000 2.077 94 E HA -0.100 4.250 4.350 0.000 0.000 0.193 94 E C 1.508 178.104 176.600 -0.007 0.000 0.989 94 E CA 1.084 57.479 56.400 -0.009 0.000 0.800 94 E CB -0.092 29.604 29.700 -0.007 0.000 0.746 94 E HN 0.291 nan 8.360 nan 0.000 0.452 95 A N -0.572 122.243 122.820 -0.008 0.000 2.252 95 A HA 0.258 4.578 4.320 0.000 0.000 0.207 95 A C 1.613 179.193 177.584 -0.006 0.000 1.194 95 A CA 1.258 53.291 52.037 -0.006 0.000 0.809 95 A CB -0.281 18.715 19.000 -0.006 0.000 0.814 95 A HN 0.316 nan 8.150 nan 0.000 0.482 96 G N -1.763 107.032 108.800 -0.007 0.000 2.234 96 G HA2 -0.237 3.723 3.960 0.000 0.000 0.235 96 G HA3 -0.237 3.723 3.960 0.000 0.000 0.235 96 G C 0.325 175.221 174.900 -0.007 0.000 0.997 96 G CA -0.015 45.082 45.100 -0.006 0.000 0.623 96 G HN 0.797 nan 8.290 nan 0.000 0.514 97 V N 1.645 121.553 119.914 -0.009 0.000 2.509 97 V HA 0.176 4.296 4.120 0.000 0.000 0.297 97 V C 1.324 177.412 176.094 -0.011 0.000 1.014 97 V CA 1.674 63.969 62.300 -0.010 0.000 1.127 97 V CB 1.055 32.871 31.823 -0.012 0.000 0.925 97 V HN 0.551 nan 8.190 nan 0.000 0.480 98 E N 3.095 123.291 120.200 -0.008 0.000 2.434 98 E HA 0.136 4.486 4.350 0.000 0.000 0.207 98 E C 0.318 176.915 176.600 -0.005 0.000 0.929 98 E CA 0.128 56.523 56.400 -0.007 0.000 1.001 98 E CB 0.854 30.551 29.700 -0.005 0.000 1.016 98 E HN 0.946 nan 8.360 nan 0.000 0.502 99 E N 0.166 120.365 120.200 -0.002 0.000 2.390 99 E HA 0.769 5.119 4.350 0.000 0.000 0.277 99 E C -1.199 175.403 176.600 0.002 0.000 0.939 99 E CA -1.115 55.287 56.400 0.002 0.000 0.769 99 E CB 2.441 32.144 29.700 0.005 0.000 1.251 99 E HN 0.004 nan 8.360 nan 0.000 0.450 100 A N 1.000 123.824 122.820 0.008 0.000 2.599 100 A HA 0.641 4.961 4.320 0.000 0.000 0.290 100 A C -1.607 175.988 177.584 0.018 0.000 1.101 100 A CA -0.713 51.329 52.037 0.008 0.000 0.674 100 A CB 1.818 20.819 19.000 0.001 0.000 1.277 100 A HN 0.347 nan 8.150 nan 0.000 0.419 101 V N 0.986 120.910 119.914 0.017 0.000 2.487 101 V HA 0.428 4.548 4.120 0.000 0.000 0.298 101 V C -0.435 175.676 176.094 0.029 0.000 1.028 101 V CA -0.498 61.819 62.300 0.027 0.000 0.860 101 V CB 1.458 33.294 31.823 0.021 0.000 0.991 101 V HN 0.883 nan 8.190 nan 0.000 0.427 102 L N 4.610 125.862 121.223 0.048 0.000 2.500 102 L HA 0.294 4.634 4.340 0.000 0.000 0.272 102 L C -0.034 176.859 176.870 0.038 0.000 1.149 102 L CA 0.802 55.673 54.840 0.052 0.000 0.897 102 L CB 0.245 42.364 42.059 0.101 0.000 1.178 102 L HN 0.713 nan 8.230 nan 0.000 0.473 103 D N 5.119 125.526 120.400 0.013 0.000 2.303 103 D HA 0.198 4.838 4.640 0.000 0.000 0.236 103 D C 0.564 176.853 176.300 -0.019 0.000 1.068 103 D CA -0.337 53.661 54.000 -0.004 0.000 0.830 103 D CB 1.051 41.841 40.800 -0.016 0.000 1.109 103 D HN 0.610 nan 8.370 nan 0.000 0.496 104 I N 1.120 121.674 120.570 -0.028 0.000 4.025 104 I HA 0.431 4.601 4.170 0.000 0.000 0.336 104 I C 1.095 177.176 176.117 -0.059 0.000 1.390 104 I CA -0.183 61.081 61.300 -0.060 0.000 1.099 104 I CB 0.175 38.114 38.000 -0.102 0.000 1.049 104 I HN 0.479 nan 8.210 nan 0.000 0.394 105 G N 3.058 111.830 108.800 -0.047 0.000 2.622 105 G HA2 -0.350 3.610 3.960 0.000 0.000 0.307 105 G HA3 -0.350 3.610 3.960 0.000 0.000 0.307 105 G C 0.390 175.263 174.900 -0.044 0.000 1.226 105 G CA 0.682 45.752 45.100 -0.050 0.000 0.997 105 G HN 0.378 nan 8.290 nan 0.000 0.551 106 L N 1.562 122.761 121.223 -0.041 0.000 2.611 106 L HA 0.238 4.578 4.340 0.000 0.000 0.229 106 L C 1.118 177.964 176.870 -0.039 0.000 1.137 106 L CA -0.155 54.666 54.840 -0.032 0.000 0.901 106 L CB -0.501 41.544 42.059 -0.023 0.000 1.098 106 L HN 0.340 nan 8.230 nan 0.000 0.456 107 N N -0.743 117.923 118.700 -0.057 0.000 2.424 107 N HA 0.139 4.879 4.740 0.000 0.000 0.257 107 N C -0.177 175.282 175.510 -0.084 0.000 1.250 107 N CA 0.066 53.070 53.050 -0.077 0.000 0.946 107 N CB 0.713 39.135 38.487 -0.108 0.000 1.175 107 N HN -0.077 nan 8.380 nan 0.000 0.477 108 S N 0.932 116.576 115.700 -0.093 0.000 2.508 108 S HA 0.297 4.767 4.470 0.000 0.000 0.284 108 S C -2.165 172.354 174.600 -0.135 0.000 1.192 108 S CA -1.018 57.135 58.200 -0.079 0.000 1.070 108 S CB 1.398 64.571 63.200 -0.046 0.000 1.004 108 S HN 0.415 nan 8.310 nan 0.000 0.493 109 P HA 0.098 nan 4.420 nan 0.000 0.261 109 P C -0.486 176.912 177.300 0.162 0.000 1.650 109 P CA 0.043 63.151 63.100 0.014 0.000 0.846 109 P CB -0.787 31.027 31.700 0.190 0.000 1.758 110 T N 2.488 117.055 114.554 0.022 0.000 2.888 110 T HA 0.122 4.472 4.350 0.000 0.000 0.301 110 T C -2.227 172.628 174.700 0.259 0.000 1.001 110 T CA -0.923 61.234 62.100 0.096 0.000 1.147 110 T CB -0.174 68.701 68.868 0.011 0.000 0.931 110 T HN 0.027 nan 8.240 nan 0.000 0.541 111 P HA 0.194 nan 4.420 nan 0.000 0.263 111 P C 0.990 178.407 177.300 0.194 0.000 1.195 111 P CA 0.764 64.003 63.100 0.233 0.000 0.762 111 P CB 0.270 32.029 31.700 0.098 0.000 0.799 112 G N 1.830 110.787 108.800 0.261 0.000 2.159 112 G HA2 -0.248 3.713 3.960 0.000 0.000 0.256 112 G HA3 -0.248 3.713 3.960 0.000 0.000 0.256 112 G C 0.536 175.510 174.900 0.124 0.000 0.977 112 G CA 0.053 45.248 45.100 0.157 0.000 0.652 112 G HN 0.547 nan 8.290 nan 0.000 0.531 113 S N -0.547 115.240 115.700 0.146 0.000 2.606 113 S HA 0.330 4.800 4.470 0.000 0.000 0.257 113 S C 1.599 176.190 174.600 -0.016 0.000 1.327 113 S CA 0.379 58.568 58.200 -0.019 0.000 0.984 113 S CB 0.954 64.049 63.200 -0.175 0.000 0.941 113 S HN 0.417 nan 8.310 nan 0.000 0.576 114 K N 0.629 120.997 120.400 -0.054 0.000 2.211 114 K HA -0.077 4.243 4.320 0.000 0.000 0.203 114 K C 1.979 178.554 176.600 -0.043 0.000 1.050 114 K CA 1.132 57.406 56.287 -0.021 0.000 0.945 114 K CB -0.443 32.045 32.500 -0.020 0.000 0.732 114 K HN 0.562 nan 8.250 nan 0.000 0.451 115 V N -1.589 118.236 119.914 -0.150 0.000 2.515 115 V HA -0.168 3.952 4.120 0.000 0.000 0.250 115 V C 1.853 177.910 176.094 -0.063 0.000 1.058 115 V CA 1.355 63.555 62.300 -0.166 0.000 1.064 115 V CB -0.907 30.749 31.823 -0.279 0.000 0.675 115 V HN 0.149 nan 8.190 nan 0.000 0.461 116 F N 1.064 121.022 119.950 0.013 0.000 2.325 116 F HA 0.185 4.713 4.527 0.000 0.000 0.299 116 F C 2.720 178.544 175.800 0.039 0.000 1.090 116 F CA 0.726 58.739 58.000 0.023 0.000 1.392 116 F CB -0.274 38.744 39.000 0.030 0.000 1.053 116 F HN 0.263 nan 8.300 nan 0.000 0.521 117 A N 0.864 123.814 122.820 0.217 0.000 1.873 117 A HA -0.129 4.191 4.320 0.000 0.000 0.215 117 A C 2.101 179.761 177.584 0.127 0.000 1.186 117 A CA 1.243 53.406 52.037 0.210 0.000 0.616 117 A CB -0.935 18.171 19.000 0.177 0.000 0.823 117 A HN 0.358 nan 8.150 nan 0.000 0.442 118 I N -0.458 120.144 120.570 0.052 0.000 2.208 118 I HA -0.329 3.841 4.170 0.000 0.000 0.245 118 I C 2.823 178.914 176.117 -0.045 0.000 1.097 118 I CA 1.914 63.197 61.300 -0.028 0.000 1.363 118 I CB -0.418 37.561 38.000 -0.035 0.000 1.051 118 I HN 0.561 nan 8.210 nan 0.000 0.413 119 Q N 1.199 121.018 119.800 0.031 0.000 2.050 119 Q HA -0.290 4.050 4.340 0.000 0.000 0.202 119 Q C 2.181 178.160 176.000 -0.036 0.000 0.980 119 Q CA 1.995 57.815 55.803 0.029 0.000 0.840 119 Q CB -0.109 28.712 28.738 0.138 0.000 0.898 119 Q HN 0.485 nan 8.270 nan 0.000 0.424 120 E N -0.923 119.283 120.200 0.010 0.000 2.160 120 E HA -0.171 4.180 4.350 0.000 0.000 0.195 120 E C 1.767 178.295 176.600 -0.120 0.000 0.991 120 E CA 1.105 57.503 56.400 -0.002 0.000 0.810 120 E CB -0.275 29.538 29.700 0.188 0.000 0.742 120 E HN 0.539 nan 8.360 nan 0.000 0.466 121 G N 0.699 109.289 108.800 -0.349 0.000 2.414 121 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 1.663 176.331 174.900 -0.387 0.000 1.188 121 G CA 0.876 45.504 45.100 -0.786 0.000 0.783 121 G HN 0.404 nan 8.290 nan 0.000 0.537 122 A N 0.809 123.485 122.820 -0.239 0.000 1.908 122 A HA 0.008 4.328 4.320 0.000 0.000 0.218 122 A C 2.413 179.923 177.584 -0.123 0.000 1.181 122 A CA 1.404 53.349 52.037 -0.153 0.000 0.627 122 A CB -0.397 18.542 19.000 -0.102 0.000 0.818 122 A HN 0.391 nan 8.150 nan 0.000 0.445 123 I N -0.207 120.287 120.570 -0.128 0.000 2.226 123 I HA -0.246 3.924 4.170 0.000 0.000 0.245 123 I C 1.771 177.828 176.117 -0.101 0.000 1.100 123 I CA 1.584 62.812 61.300 -0.119 0.000 1.374 123 I CB -0.506 37.369 38.000 -0.208 0.000 1.057 123 I HN 0.204 nan 8.210 nan 0.000 0.413 124 D N 1.057 121.394 120.400 -0.105 0.000 2.218 124 D HA -0.098 4.543 4.640 0.000 0.000 0.204 124 D C 2.099 178.365 176.300 -0.056 0.000 0.976 124 D CA 1.200 55.165 54.000 -0.058 0.000 0.853 124 D CB -0.090 40.719 40.800 0.016 0.000 0.939 124 D HN 0.328 nan 8.370 nan 0.000 0.481 125 A N -0.596 122.172 122.820 -0.087 0.000 2.239 125 A HA 0.348 4.668 4.320 0.000 0.000 0.209 125 A C 1.803 179.354 177.584 -0.054 0.000 1.171 125 A CA 1.346 53.337 52.037 -0.076 0.000 0.768 125 A CB -0.198 18.741 19.000 -0.101 0.000 0.790 125 A HN 0.287 nan 8.150 nan 0.000 0.478 126 G N -2.573 106.198 108.800 -0.049 0.000 2.192 126 G HA2 -0.118 3.842 3.960 0.000 0.000 0.193 126 G HA3 -0.118 3.842 3.960 0.000 0.000 0.193 126 G C -0.101 174.782 174.900 -0.029 0.000 0.999 126 G CA 0.013 45.092 45.100 -0.034 0.000 0.659 126 G HN 0.338 nan 8.290 nan 0.000 0.503 127 L N 1.974 123.175 121.223 -0.036 0.000 2.436 127 L HA 0.507 4.847 4.340 0.000 0.000 0.265 127 L C -0.189 176.675 176.870 -0.010 0.000 1.168 127 L CA -0.337 54.488 54.840 -0.025 0.000 0.815 127 L CB 0.920 42.959 42.059 -0.033 0.000 1.109 127 L HN 0.107 nan 8.230 nan 0.000 0.462 128 D N 4.920 125.323 120.400 0.005 0.000 2.454 128 D HA 0.382 5.022 4.640 0.000 0.000 0.225 128 D C -0.532 175.793 176.300 0.041 0.000 1.081 128 D CA 0.113 54.130 54.000 0.028 0.000 0.864 128 D CB 0.972 41.784 40.800 0.021 0.000 1.040 128 D HN 0.266 nan 8.370 nan 0.000 0.517 129 I N 2.502 123.119 120.570 0.079 0.000 2.498 129 I HA 0.232 4.403 4.170 0.000 0.000 0.290 129 I C -2.430 173.791 176.117 0.173 0.000 1.032 129 I CA -2.320 59.036 61.300 0.093 0.000 1.073 129 I CB 2.424 40.463 38.000 0.066 0.000 1.251 129 I HN -0.121 nan 8.210 nan 0.000 0.426 130 P HA 0.061 nan 4.420 nan 0.000 0.261 130 P C -1.027 176.315 177.300 0.071 0.000 1.203 130 P CA 0.559 63.678 63.100 0.031 0.000 0.767 130 P CB 0.092 31.796 31.700 0.007 0.000 0.785 131 H N 1.570 120.624 119.070 -0.028 0.000 2.960 131 H HA 0.564 5.120 4.556 0.000 0.000 0.303 131 H C -1.233 174.047 175.328 -0.080 0.000 1.412 131 H CA -1.044 54.973 56.048 -0.052 0.000 1.227 131 H CB 1.448 31.182 29.762 -0.046 0.000 1.912 131 H HN 0.089 nan 8.280 nan 0.000 0.583 132 N N 0.501 119.194 118.700 -0.012 0.000 2.577 132 N HA 0.115 4.855 4.740 0.000 0.000 0.275 132 N C 0.004 175.501 175.510 -0.021 0.000 1.091 132 N CA -0.308 52.691 53.050 -0.085 0.000 0.843 132 N CB 1.096 39.499 38.487 -0.140 0.000 1.295 132 N HN 0.499 nan 8.380 nan 0.000 0.530 133 D N 1.140 121.584 120.400 0.074 0.000 2.170 133 D HA -0.240 4.401 4.640 0.000 0.000 0.193 133 D C 0.510 176.802 176.300 -0.014 0.000 1.004 133 D CA 1.743 55.779 54.000 0.061 0.000 0.860 133 D CB 0.135 40.972 40.800 0.063 0.000 0.931 133 D HN 0.766 nan 8.370 nan 0.000 0.448 134 D N -0.177 120.200 120.400 -0.038 0.000 2.363 134 D HA -0.063 4.577 4.640 0.000 0.000 0.226 134 D C 1.535 177.791 176.300 -0.074 0.000 1.020 134 D CA 0.039 54.014 54.000 -0.041 0.000 0.892 134 D CB 0.066 40.847 40.800 -0.032 0.000 0.900 134 D HN 0.076 nan 8.370 nan 0.000 0.531 135 V N -0.037 119.784 119.914 -0.155 0.000 3.650 135 V HA 0.202 4.322 4.120 0.000 0.000 0.271 135 V C 0.367 176.309 176.094 -0.253 0.000 1.281 135 V CA 0.015 62.156 62.300 -0.266 0.000 1.120 135 V CB -0.202 31.304 31.823 -0.528 0.000 0.856 135 V HN 0.188 nan 8.190 nan 0.000 0.443 136 L N 1.097 122.238 121.223 -0.136 0.000 2.375 136 L HA 0.633 4.973 4.340 0.000 0.000 0.271 136 L C 0.715 177.621 176.870 0.060 0.000 1.107 136 L CA -0.162 54.682 54.840 0.007 0.000 0.806 136 L CB 0.946 43.024 42.059 0.032 0.000 1.146 136 L HN 0.155 nan 8.230 nan 0.000 0.447 137 A N 1.750 124.631 122.820 0.102 0.000 2.406 137 A HA 0.131 4.451 4.320 0.000 0.000 0.243 137 A C -0.053 177.581 177.584 0.084 0.000 1.082 137 A CA -0.515 51.560 52.037 0.063 0.000 0.786 137 A CB 0.039 19.053 19.000 0.024 0.000 1.029 137 A HN 0.843 nan 8.150 nan 0.000 0.495 138 D N 0.933 121.368 120.400 0.060 0.000 2.389 138 D HA -0.119 4.521 4.640 0.000 0.000 0.247 138 D C 1.084 177.479 176.300 0.157 0.000 1.128 138 D CA -0.502 53.560 54.000 0.104 0.000 0.884 138 D CB 0.428 41.270 40.800 0.069 0.000 1.194 138 D HN 0.825 nan 8.370 nan 0.000 0.441 139 W N 2.114 123.392 121.300 -0.036 0.000 2.231 139 W HA -0.357 4.303 4.660 0.000 0.000 0.323 139 W C 1.538 177.997 176.519 -0.101 0.000 1.306 139 W CA 1.162 58.472 57.345 -0.058 0.000 1.323 139 W CB 0.153 29.598 29.460 -0.025 0.000 1.120 139 W HN 0.482 nan 8.180 nan 0.000 0.503 140 Q N -0.216 119.514 119.800 -0.116 0.000 2.079 140 Q HA -0.203 4.137 4.340 0.000 0.000 0.200 140 Q C 2.168 178.019 176.000 -0.248 0.000 0.974 140 Q CA 1.638 57.293 55.803 -0.247 0.000 0.840 140 Q CB -0.820 27.866 28.738 -0.088 0.000 0.898 140 Q HN 0.466 nan 8.270 nan 0.000 0.430 141 R N 0.209 120.616 120.500 -0.154 0.000 2.148 141 R HA -0.083 4.257 4.340 0.000 0.000 0.227 141 R C 1.837 178.003 176.300 -0.224 0.000 1.103 141 R CA 1.488 57.496 56.100 -0.153 0.000 0.983 141 R CB 0.092 30.257 30.300 -0.226 0.000 0.874 141 R HN 0.179 nan 8.270 nan 0.000 0.451 142 T N 0.249 114.609 114.554 -0.324 0.000 2.821 142 T HA -0.059 4.291 4.350 0.000 0.000 0.267 142 T C 1.713 175.842 174.700 -0.952 0.000 1.046 142 T CA 1.053 62.885 62.100 -0.447 0.000 1.139 142 T CB -0.119 68.522 68.868 -0.377 0.000 0.871 142 T HN 0.333 nan 8.240 nan 0.000 0.454 143 R N 0.446 120.233 120.500 -1.189 0.000 2.115 143 R HA 0.076 4.416 4.340 0.000 0.000 0.230 143 R C 1.564 177.492 176.300 -0.620 0.000 1.111 143 R CA 0.906 56.170 56.100 -1.392 0.000 0.976 143 R CB -0.112 29.666 30.300 -0.870 0.000 0.870 143 R HN 0.517 nan 8.270 nan 0.000 0.445 144 G N -1.022 107.610 108.800 -0.280 0.000 2.226 144 G HA2 -0.180 3.780 3.960 0.000 0.000 0.176 144 G HA3 -0.180 3.780 3.960 0.000 0.000 0.176 144 G C 0.492 175.341 174.900 -0.086 0.000 1.042 144 G CA 0.053 45.113 45.100 -0.067 0.000 0.732 144 G HN 0.399 nan 8.290 nan 0.000 0.494 145 A N 0.354 123.166 122.820 -0.013 0.000 2.016 145 A HA 0.168 4.488 4.320 0.000 0.000 0.217 145 A C 2.038 179.630 177.584 0.013 0.000 1.162 145 A CA 1.959 53.983 52.037 -0.023 0.000 0.662 145 A CB -0.570 18.410 19.000 -0.033 0.000 0.812 145 A HN 1.174 nan 8.150 nan 0.000 0.450 146 H N -0.499 118.536 119.070 -0.057 0.000 2.421 146 H HA -0.013 4.543 4.556 0.000 0.000 0.298 146 H C 1.865 177.195 175.328 0.004 0.000 1.087 146 H CA 1.431 57.457 56.048 -0.036 0.000 1.330 146 H CB -0.730 28.997 29.762 -0.058 0.000 1.388 146 H HN 0.504 nan 8.280 nan 0.000 0.526 147 I N 0.694 120.922 120.570 -0.569 0.000 2.584 147 I HA 0.000 4.171 4.170 0.000 0.000 0.255 147 I C 2.493 178.536 176.117 -0.123 0.000 1.145 147 I CA 0.933 62.040 61.300 -0.322 0.000 1.462 147 I CB -0.332 37.430 38.000 -0.398 0.000 1.102 147 I HN 0.253 nan 8.210 nan 0.000 0.433 148 A N 0.606 123.351 122.820 -0.125 0.000 1.898 148 A HA -0.207 4.113 4.320 0.000 0.000 0.216 148 A C 2.103 179.655 177.584 -0.053 0.000 1.181 148 A CA 1.680 53.663 52.037 -0.090 0.000 0.620 148 A CB -0.618 18.343 19.000 -0.066 0.000 0.819 148 A HN 0.554 nan 8.150 nan 0.000 0.442 149 E N -1.864 118.328 120.200 -0.014 0.000 2.347 149 E HA -0.132 4.218 4.350 0.000 0.000 0.196 149 E C 1.629 178.275 176.600 0.077 0.000 1.008 149 E CA 0.719 57.130 56.400 0.019 0.000 0.852 149 E CB -0.156 29.562 29.700 0.030 0.000 0.783 149 E HN 0.760 nan 8.360 nan 0.000 0.505 150 Y N 1.553 121.804 120.300 -0.081 0.000 2.286 150 Y HA -0.115 4.435 4.550 0.000 0.000 0.293 150 Y C 1.679 177.530 175.900 -0.082 0.000 1.124 150 Y CA 1.385 59.443 58.100 -0.070 0.000 1.178 150 Y CB -0.184 38.228 38.460 -0.080 0.000 1.010 150 Y HN -0.042 nan 8.280 nan 0.000 0.536 151 D N -0.428 119.887 120.400 -0.141 0.000 2.264 151 D HA -0.161 4.479 4.640 0.000 0.000 0.208 151 D C 1.935 178.132 176.300 -0.171 0.000 0.966 151 D CA 0.897 54.750 54.000 -0.244 0.000 0.864 151 D CB 0.028 40.686 40.800 -0.236 0.000 0.933 151 D HN 0.295 nan 8.370 nan 0.000 0.499 152 E N 0.415 120.555 120.200 -0.101 0.000 2.118 152 E HA -0.153 4.197 4.350 0.000 0.000 0.195 152 E C 0.548 177.102 176.600 -0.076 0.000 0.992 152 E CA 0.920 57.278 56.400 -0.071 0.000 0.804 152 E CB -0.080 29.599 29.700 -0.034 0.000 0.741 152 E HN 0.409 nan 8.360 nan 0.000 0.458 153 Q N 0.531 120.280 119.800 -0.086 0.000 3.254 153 Q HA 0.087 4.428 4.340 0.000 0.000 0.315 153 Q C 0.205 176.111 176.000 -0.156 0.000 1.405 153 Q CA -0.544 55.207 55.803 -0.087 0.000 0.966 153 Q CB 0.290 29.002 28.738 -0.043 0.000 1.706 153 Q HN 0.202 nan 8.270 nan 0.000 0.525 154 L N 0.868 122.013 121.223 -0.130 0.000 2.296 154 L HA -0.082 4.258 4.340 0.000 0.000 0.219 154 L C 1.416 178.222 176.870 -0.107 0.000 1.196 154 L CA 1.954 56.712 54.840 -0.136 0.000 2.661 154 L CB -0.176 41.818 42.059 -0.108 0.000 2.461 154 L HN 0.703 nan 8.230 nan 0.000 1.064 155 E N -1.824 118.328 120.200 -0.079 0.000 4.174 155 E HA -0.236 4.114 4.350 0.000 0.000 0.374 155 E C -0.467 176.098 176.600 -0.058 0.000 0.582 155 E CA 1.285 57.650 56.400 -0.059 0.000 1.359 155 E CB -0.722 28.947 29.700 -0.051 0.000 1.820 155 E HN 0.670 nan 8.360 nan 0.000 0.388 156 E N -0.081 120.073 120.200 -0.076 0.000 2.347 156 E HA 0.302 4.652 4.350 0.000 0.000 0.285 156 E C -2.815 173.732 176.600 -0.090 0.000 0.925 156 E CA -1.856 54.504 56.400 -0.067 0.000 0.779 156 E CB 2.093 31.758 29.700 -0.059 0.000 1.233 156 E HN -0.080 nan 8.360 nan 0.000 0.414 157 P HA -0.029 nan 4.420 nan 0.000 0.268 157 P C 0.367 177.626 177.300 -0.068 0.000 1.204 157 P CA -0.211 62.846 63.100 -0.072 0.000 0.768 157 P CB 0.590 32.274 31.700 -0.025 0.000 0.842 158 L N 4.106 125.250 121.223 -0.133 0.000 2.141 158 L HA -0.008 4.332 4.340 0.000 0.000 0.209 158 L C 0.228 177.184 176.870 0.143 0.000 1.094 158 L CA 1.749 56.523 54.840 -0.109 0.000 0.763 158 L CB -0.668 41.223 42.059 -0.280 0.000 0.908 158 L HN 0.241 nan 8.230 nan 0.000 0.437 159 Y N -0.973 119.320 120.300 -0.012 0.000 2.342 159 Y HA 0.334 4.884 4.550 0.000 0.000 0.334 159 Y C 1.452 177.354 175.900 0.004 0.000 1.067 159 Y CA -0.877 57.230 58.100 0.012 0.000 1.128 159 Y CB 1.359 39.850 38.460 0.053 0.000 1.200 159 Y HN -0.060 nan 8.280 nan 0.000 0.464 160 S N 2.402 118.190 115.700 0.146 0.000 2.294 160 S HA 0.106 4.577 4.470 0.000 0.000 0.203 160 S C 1.012 175.649 174.600 0.062 0.000 1.022 160 S CA 0.581 58.824 58.200 0.071 0.000 0.955 160 S CB -0.694 62.525 63.200 0.032 0.000 0.943 160 S HN 0.915 nan 8.310 nan 0.000 0.472 161 G N 1.736 110.553 108.800 0.028 0.000 2.313 161 G HA2 0.208 4.169 3.960 0.000 0.000 0.250 161 G HA3 0.208 4.169 3.960 0.000 0.000 0.250 161 G C -0.716 174.228 174.900 0.074 0.000 1.281 161 G CA -0.169 44.946 45.100 0.026 0.000 0.917 161 G HN 0.604 nan 8.290 nan 0.000 0.501 162 D N 1.672 122.118 120.400 0.078 0.000 2.389 162 D HA 0.088 4.728 4.640 0.000 0.000 0.263 162 D C 0.673 177.073 176.300 0.167 0.000 1.255 162 D CA -0.078 53.987 54.000 0.107 0.000 0.914 162 D CB 0.235 41.067 40.800 0.053 0.000 1.116 162 D HN 0.213 nan 8.370 nan 0.000 0.502 163 F N 3.565 123.555 119.950 0.067 0.000 2.514 163 F HA 0.222 4.749 4.527 0.000 0.000 0.281 163 F C -0.681 175.158 175.800 0.065 0.000 1.060 163 F CA 0.309 58.342 58.000 0.055 0.000 1.397 163 F CB 0.314 39.368 39.000 0.091 0.000 1.129 163 F HN 0.434 nan 8.300 nan 0.000 0.620 164 D N -1.111 119.221 120.400 -0.113 0.000 2.997 164 D HA 0.286 4.927 4.640 0.000 0.000 0.276 164 D C 0.062 176.287 176.300 -0.126 0.000 1.141 164 D CA -0.010 53.844 54.000 -0.244 0.000 0.727 164 D CB 0.297 40.784 40.800 -0.521 0.000 1.306 164 D HN 0.167 nan 8.370 nan 0.000 0.439 165 A N 0.661 123.403 122.820 -0.130 0.000 1.835 165 A HA 0.424 4.744 4.320 0.000 0.000 0.213 165 A C 2.031 179.518 177.584 -0.161 0.000 1.210 165 A CA 2.156 54.124 52.037 -0.116 0.000 0.605 165 A CB -1.134 17.810 19.000 -0.092 0.000 0.860 165 A HN 1.106 nan 8.150 nan 0.000 0.447 166 A N -1.010 121.718 122.820 -0.154 0.000 2.235 166 A HA 0.301 4.621 4.320 0.000 0.000 0.208 166 A C 0.006 177.489 177.584 -0.169 0.000 1.172 166 A CA 0.681 52.628 52.037 -0.151 0.000 0.786 166 A CB -0.539 18.393 19.000 -0.113 0.000 0.804 166 A HN 0.575 nan 8.150 nan 0.000 0.479 167 D N -2.409 117.866 120.400 -0.208 0.000 10.873 167 D HA -0.146 4.494 4.640 0.000 0.000 0.355 167 D C -0.737 175.506 176.300 -0.096 0.000 3.125 167 D CA 1.099 55.000 54.000 -0.164 0.000 2.637 167 D CB -0.492 40.202 40.800 -0.177 0.000 1.188 167 D HN 0.270 nan 8.370 nan 0.000 0.939 168 L N 1.542 122.782 121.223 0.029 0.000 2.442 168 L HA 0.258 4.598 4.340 0.000 0.000 0.261 168 L C -1.748 175.252 176.870 0.216 0.000 1.000 168 L CA -1.523 53.368 54.840 0.084 0.000 0.882 168 L CB 2.124 44.198 42.059 0.025 0.000 1.207 168 L HN 0.129 nan 8.230 nan 0.000 0.443 169 P HA -0.055 nan 4.420 nan 0.000 0.229 169 P C 0.871 178.314 177.300 0.240 0.000 1.160 169 P CA 0.682 63.872 63.100 0.150 0.000 0.777 169 P CB 0.465 32.176 31.700 0.019 0.000 0.814 170 E N -1.904 118.409 120.200 0.188 0.000 2.204 170 E HA -0.195 4.156 4.350 0.000 0.000 0.194 170 E C 1.787 178.548 176.600 0.268 0.000 0.989 170 E CA 0.890 57.398 56.400 0.180 0.000 0.824 170 E CB -0.841 28.916 29.700 0.094 0.000 0.756 170 E HN 0.490 nan 8.360 nan 0.000 0.477 171 H N -1.427 117.784 119.070 0.236 0.000 2.423 171 H HA -0.123 4.433 4.556 0.000 0.000 0.297 171 H C 1.764 177.360 175.328 0.447 0.000 1.075 171 H CA 1.035 57.261 56.048 0.296 0.000 1.342 171 H CB 0.007 29.945 29.762 0.294 0.000 1.395 171 H HN 0.255 nan 8.280 nan 0.000 0.530 172 F N 1.612 121.855 119.950 0.489 0.000 2.102 172 F HA -0.186 4.341 4.527 0.000 0.000 0.298 172 F C 1.624 177.555 175.800 0.218 0.000 1.105 172 F CA 1.998 60.223 58.000 0.375 0.000 1.239 172 F CB -0.334 38.768 39.000 0.170 0.000 0.991 172 F HN 0.170 nan 8.300 nan 0.000 0.474 173 D N 0.320 120.850 120.400 0.217 0.000 2.123 173 D HA -0.203 4.437 4.640 0.000 0.000 0.196 173 D C 2.093 178.415 176.300 0.037 0.000 0.992 173 D CA 1.948 55.995 54.000 0.078 0.000 0.833 173 D CB -0.335 40.563 40.800 0.164 0.000 0.954 173 D HN 0.505 nan 8.370 nan 0.000 0.455 174 E N -0.283 119.995 120.200 0.130 0.000 2.077 174 E HA -0.146 4.204 4.350 0.000 0.000 0.193 174 E C 1.936 178.613 176.600 0.129 0.000 0.989 174 E CA 0.415 56.892 56.400 0.128 0.000 0.800 174 E CB -0.074 29.712 29.700 0.143 0.000 0.746 174 E HN 0.151 nan 8.360 nan 0.000 0.452 175 L N 1.424 122.758 121.223 0.184 0.000 2.056 175 L HA -0.127 4.213 4.340 0.000 0.000 0.207 175 L C 2.405 179.228 176.870 -0.078 0.000 1.078 175 L CA 1.647 56.553 54.840 0.110 0.000 0.749 175 L CB -0.386 41.762 42.059 0.148 0.000 0.901 175 L HN -0.059 nan 8.230 nan 0.000 0.433 176 R N -0.425 119.936 120.500 -0.232 0.000 2.073 176 R HA -0.252 4.088 4.340 0.000 0.000 0.234 176 R C 2.228 178.485 176.300 -0.072 0.000 1.134 176 R CA 1.779 57.753 56.100 -0.209 0.000 0.952 176 R CB -0.312 29.775 30.300 -0.354 0.000 0.850 176 R HN 0.464 nan 8.270 nan 0.000 0.433 177 E N -0.060 120.117 120.200 -0.038 0.000 2.130 177 E HA -0.170 4.180 4.350 0.000 0.000 0.196 177 E C 1.560 178.168 176.600 0.014 0.000 0.998 177 E CA 2.456 58.861 56.400 0.009 0.000 0.806 177 E CB -0.241 29.479 29.700 0.032 0.000 0.738 177 E HN 0.376 nan 8.360 nan 0.000 0.459 178 T N 0.643 115.209 114.554 0.020 0.000 2.777 178 T HA -0.054 4.296 4.350 0.000 0.000 0.266 178 T C 1.785 176.481 174.700 -0.006 0.000 1.040 178 T CA 1.317 63.439 62.100 0.037 0.000 1.141 178 T CB -0.169 68.753 68.868 0.090 0.000 0.868 178 T HN 0.139 nan 8.240 nan 0.000 0.444 179 L N 0.199 121.382 121.223 -0.067 0.000 2.072 179 L HA 0.015 4.355 4.340 0.000 0.000 0.205 179 L C 2.244 179.072 176.870 -0.071 0.000 1.079 179 L CA 0.697 55.462 54.840 -0.126 0.000 0.752 179 L CB -0.625 41.324 42.059 -0.183 0.000 0.906 179 L HN 0.199 nan 8.230 nan 0.000 0.436 180 L N -0.033 121.167 121.223 -0.038 0.000 2.265 180 L HA -0.106 4.234 4.340 0.000 0.000 0.215 180 L C 0.833 177.698 176.870 -0.009 0.000 1.117 180 L CA 0.978 55.808 54.840 -0.017 0.000 0.782 180 L CB -0.949 41.112 42.059 0.003 0.000 0.914 180 L HN 0.198 nan 8.230 nan 0.000 0.441 181 D N -0.930 119.469 120.400 -0.003 0.000 2.455 181 D HA 0.098 4.738 4.640 0.000 0.000 0.241 181 D C 1.587 177.892 176.300 0.007 0.000 1.138 181 D CA 0.802 54.807 54.000 0.009 0.000 0.877 181 D CB 1.200 42.014 40.800 0.022 0.000 1.187 181 D HN 0.109 nan 8.370 nan 0.000 0.451 182 G N 3.367 112.173 108.800 0.010 0.000 2.442 182 G HA2 -0.265 3.695 3.960 0.000 0.000 0.219 182 G HA3 -0.265 3.695 3.960 0.000 0.000 0.219 182 G C 1.004 175.913 174.900 0.016 0.000 1.141 182 G CA 0.688 45.794 45.100 0.009 0.000 0.763 182 G HN 0.615 nan 8.290 nan 0.000 0.554 183 D N 0.088 120.502 120.400 0.024 0.000 2.049 183 D HA -0.089 4.552 4.640 0.000 0.000 0.233 183 D C 1.329 177.656 176.300 0.046 0.000 0.994 183 D CA 0.747 54.767 54.000 0.033 0.000 0.925 183 D CB -0.274 40.549 40.800 0.038 0.000 1.146 183 D HN 0.205 nan 8.370 nan 0.000 0.472 184 I N 1.689 122.300 120.570 0.069 0.000 2.982 184 I HA -0.295 3.875 4.170 0.000 0.000 0.126 184 I C -0.762 175.430 176.117 0.124 0.000 0.910 184 I CA 0.437 61.807 61.300 0.117 0.000 2.775 184 I CB 0.179 38.235 38.000 0.093 0.000 0.768 184 I HN 0.191 nan 8.210 nan 0.000 0.350 185 E N 8.386 128.680 120.200 0.157 0.000 2.029 185 E HA 0.285 4.635 4.350 0.000 0.000 0.276 185 E C 0.114 176.830 176.600 0.194 0.000 1.163 185 E CA -0.424 56.049 56.400 0.122 0.000 0.909 185 E CB 0.557 30.298 29.700 0.069 0.000 1.046 185 E HN 0.433 nan 8.360 nan 0.000 0.406 186 L N 0.000 121.305 121.223 0.136 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.920 54.840 0.133 0.000 0.813 186 L CB 0.000 42.088 42.059 0.049 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502