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 1n8r_1_O 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 0.000 177.366 177.584 -0.363 0.000 1.274 1 A CA 0.000 51.776 52.037 -0.434 0.000 0.836 1 A CB 0.000 18.619 19.000 -0.635 0.000 0.831 2 T N 0.202 114.455 114.554 -0.502 0.000 2.732 2 T HA 0.415 4.765 4.350 0.000 0.000 0.261 2 T C 1.059 175.728 174.700 -0.051 0.000 1.040 2 T CA 1.640 63.622 62.100 -0.197 0.000 1.145 2 T CB -0.176 68.643 68.868 -0.082 0.000 0.866 2 T HN 1.265 nan 8.240 nan 0.000 0.427 3 G N -0.069 108.752 108.800 0.035 0.000 2.721 3 G HA2 0.487 4.447 3.960 0.000 0.000 0.296 3 G HA3 0.487 4.447 3.960 0.000 0.000 0.296 3 G C -2.405 172.548 174.900 0.088 0.000 1.383 3 G CA -0.939 44.194 45.100 0.055 0.000 0.788 3 G HN -0.158 nan 8.290 nan 0.000 0.500 4 P HA -0.019 nan 4.420 nan 0.000 0.219 4 P C 1.593 178.931 177.300 0.062 0.000 1.146 4 P CA 0.743 63.874 63.100 0.052 0.000 0.808 4 P CB 0.300 32.019 31.700 0.031 0.000 0.779 5 R N -2.171 118.371 120.500 0.070 0.000 2.276 5 R HA 0.028 4.368 4.340 0.000 0.000 0.196 5 R C 0.545 176.881 176.300 0.060 0.000 0.961 5 R CA -0.255 55.876 56.100 0.051 0.000 1.024 5 R CB -0.353 29.969 30.300 0.037 0.000 0.940 5 R HN 0.134 nan 8.270 nan 0.000 0.480 6 Y N 1.584 121.882 120.300 -0.004 0.000 2.683 6 Y HA -0.083 4.467 4.550 0.000 0.000 0.340 6 Y C -0.209 175.687 175.900 -0.006 0.000 1.245 6 Y CA 0.422 58.520 58.100 -0.004 0.000 1.485 6 Y CB 0.509 38.967 38.460 -0.003 0.000 1.328 6 Y HN -0.236 nan 8.280 nan 0.000 0.603 7 K N 4.699 124.664 120.400 -0.726 0.000 2.367 7 K HA 0.450 4.770 4.320 0.000 0.000 0.263 7 K C -2.022 174.375 176.600 -0.340 0.000 1.000 7 K CA -0.522 55.533 56.287 -0.388 0.000 0.891 7 K CB 0.667 32.987 32.500 -0.299 0.000 1.117 7 K HN 0.429 nan 8.250 nan 0.000 0.443 8 V N 7.417 127.318 119.914 -0.022 0.000 2.385 8 V HA 0.315 4.435 4.120 0.000 0.000 0.269 8 V C -1.851 174.247 176.094 0.006 0.000 1.043 8 V CA -1.664 60.688 62.300 0.088 0.000 0.906 8 V CB 0.710 32.615 31.823 0.136 0.000 0.995 8 V HN 0.814 nan 8.190 nan 0.000 0.467 9 P HA 0.129 nan 4.420 nan 0.000 0.270 9 P C 0.161 177.444 177.300 -0.028 0.000 1.227 9 P CA -0.205 62.882 63.100 -0.021 0.000 0.788 9 P CB 0.390 32.094 31.700 0.008 0.000 0.926 10 M N 1.227 120.779 119.600 -0.079 0.000 2.252 10 M HA 0.011 4.491 4.480 0.000 0.000 0.333 10 M C 2.000 178.293 176.300 -0.011 0.000 1.111 10 M CA 0.449 55.688 55.300 -0.101 0.000 1.140 10 M CB 0.213 32.639 32.600 -0.291 0.000 1.538 10 M HN 0.394 nan 8.290 nan 0.000 0.448 11 R N 1.650 122.156 120.500 0.010 0.000 2.112 11 R HA -0.166 4.174 4.340 0.000 0.000 0.242 11 R C 1.662 178.016 176.300 0.089 0.000 1.137 11 R CA 1.952 58.079 56.100 0.046 0.000 0.944 11 R CB -0.035 30.291 30.300 0.042 0.000 0.857 11 R HN 0.596 nan 8.270 nan 0.000 0.435 12 R N -0.229 120.365 120.500 0.156 0.000 2.357 12 R HA -0.099 4.241 4.340 0.000 0.000 0.202 12 R C 1.951 178.392 176.300 0.234 0.000 1.047 12 R CA 0.630 56.857 56.100 0.211 0.000 1.034 12 R CB -0.034 30.435 30.300 0.280 0.000 0.875 12 R HN 0.083 nan 8.270 nan 0.000 0.473 13 R N 0.903 121.525 120.500 0.203 0.000 2.146 13 R HA 0.073 4.413 4.340 0.000 0.000 0.206 13 R C 1.838 178.196 176.300 0.096 0.000 1.049 13 R CA 0.930 57.129 56.100 0.166 0.000 1.029 13 R CB 0.071 30.447 30.300 0.127 0.000 0.949 13 R HN -0.000 nan 8.270 nan 0.000 0.471 14 R N 0.721 121.266 120.500 0.076 0.000 2.070 14 R HA -0.082 4.258 4.340 0.000 0.000 0.233 14 R C 1.697 178.030 176.300 0.055 0.000 1.137 14 R CA 1.930 58.065 56.100 0.059 0.000 0.945 14 R CB -0.387 29.945 30.300 0.052 0.000 0.845 14 R HN 0.360 nan 8.270 nan 0.000 0.430 15 E N 0.731 120.965 120.200 0.057 0.000 2.510 15 E HA -0.013 4.337 4.350 0.000 0.000 0.202 15 E C 0.389 177.014 176.600 0.042 0.000 1.072 15 E CA 0.394 56.821 56.400 0.046 0.000 0.883 15 E CB -0.011 29.716 29.700 0.045 0.000 0.818 15 E HN 0.400 nan 8.360 nan 0.000 0.548 16 A N 1.388 124.238 122.820 0.051 0.000 2.704 16 A HA -0.316 4.004 4.320 0.000 0.000 0.299 16 A C 1.185 178.786 177.584 0.028 0.000 1.507 16 A CA 1.427 53.489 52.037 0.043 0.000 0.776 16 A CB -1.597 17.423 19.000 0.032 0.000 1.027 16 A HN 0.442 nan 8.150 nan 0.000 0.475 17 R N -1.347 119.171 120.500 0.029 0.000 2.225 17 R HA 0.126 4.466 4.340 0.000 0.000 0.194 17 R C 0.056 176.334 176.300 -0.036 0.000 0.949 17 R CA 0.975 57.077 56.100 0.002 0.000 1.088 17 R CB 0.321 30.625 30.300 0.007 0.000 1.106 17 R HN 0.450 nan 8.270 nan 0.000 0.566 18 T N 1.394 115.919 114.554 -0.049 0.000 2.779 18 T HA 0.112 4.462 4.350 0.000 0.000 0.280 18 T C -1.054 173.542 174.700 -0.174 0.000 0.987 18 T CA -0.618 61.357 62.100 -0.208 0.000 0.966 18 T CB 2.081 70.646 68.868 -0.505 0.000 0.933 18 T HN -0.029 nan 8.240 nan 0.000 0.442 19 D N 2.313 122.612 120.400 -0.170 0.000 2.411 19 D HA 0.112 4.752 4.640 0.000 0.000 0.225 19 D C 0.172 176.407 176.300 -0.110 0.000 1.156 19 D CA -0.388 53.585 54.000 -0.045 0.000 0.874 19 D CB 0.421 41.214 40.800 -0.012 0.000 1.034 19 D HN 0.501 nan 8.370 nan 0.000 0.502 20 Y N 2.067 122.383 120.300 0.027 0.000 2.352 20 Y HA -0.131 4.419 4.550 0.000 0.000 0.292 20 Y C 2.353 178.222 175.900 -0.053 0.000 1.136 20 Y CA 0.937 59.023 58.100 -0.025 0.000 1.227 20 Y CB 0.016 38.435 38.460 -0.068 0.000 0.991 20 Y HN 0.619 nan 8.280 nan 0.000 0.545 21 H N -0.678 118.463 119.070 0.118 0.000 2.363 21 H HA -0.150 4.406 4.556 0.000 0.000 0.301 21 H C 2.083 177.431 175.328 0.033 0.000 1.074 21 H CA 1.646 57.736 56.048 0.070 0.000 1.354 21 H CB -0.011 29.782 29.762 0.052 0.000 1.397 21 H HN 0.433 nan 8.280 nan 0.000 0.516 22 Q N 1.116 120.992 119.800 0.126 0.000 2.079 22 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 22 Q C 2.460 178.467 176.000 0.012 0.000 0.974 22 Q CA 1.034 56.869 55.803 0.053 0.000 0.840 22 Q CB 0.168 28.919 28.738 0.021 0.000 0.898 22 Q HN 0.228 nan 8.270 nan 0.000 0.430 23 R N 0.085 120.565 120.500 -0.033 0.000 2.096 23 R HA -0.216 4.124 4.340 0.000 0.000 0.240 23 R C 2.325 178.617 176.300 -0.013 0.000 1.139 23 R CA 1.696 57.758 56.100 -0.063 0.000 0.952 23 R CB -0.531 29.672 30.300 -0.162 0.000 0.854 23 R HN 0.353 nan 8.270 nan 0.000 0.436 24 L N 0.984 122.215 121.223 0.013 0.000 2.042 24 L HA -0.145 4.195 4.340 0.000 0.000 0.210 24 L C 2.134 179.017 176.870 0.022 0.000 1.076 24 L CA 1.878 56.730 54.840 0.020 0.000 0.749 24 L CB -0.475 41.592 42.059 0.013 0.000 0.893 24 L HN 0.110 nan 8.230 nan 0.000 0.432 25 R N -1.428 119.091 120.500 0.032 0.000 2.115 25 R HA -0.107 4.233 4.340 0.000 0.000 0.230 25 R C 2.059 178.370 176.300 0.019 0.000 1.111 25 R CA 1.073 57.192 56.100 0.030 0.000 0.976 25 R CB -0.394 29.930 30.300 0.040 0.000 0.870 25 R HN 0.260 nan 8.270 nan 0.000 0.445 26 L N 0.441 121.671 121.223 0.012 0.000 1.994 26 L HA -0.112 4.228 4.340 0.000 0.000 0.208 26 L C 1.910 178.782 176.870 0.004 0.000 1.071 26 L CA 1.683 56.526 54.840 0.005 0.000 0.745 26 L CB -0.811 41.243 42.059 -0.008 0.000 0.892 26 L HN 0.218 nan 8.230 nan 0.000 0.431 27 L N -0.718 120.506 121.223 0.002 0.000 2.447 27 L HA -0.212 4.128 4.340 0.000 0.000 0.225 27 L C 2.438 179.311 176.870 0.006 0.000 1.148 27 L CA 0.608 55.450 54.840 0.003 0.000 0.808 27 L CB -0.554 41.508 42.059 0.005 0.000 0.928 27 L HN 0.295 nan 8.230 nan 0.000 0.448 28 K N 0.178 120.583 120.400 0.009 0.000 2.097 28 K HA -0.156 4.165 4.320 0.000 0.000 0.206 28 K C 2.331 178.935 176.600 0.007 0.000 1.049 28 K CA 1.736 58.028 56.287 0.009 0.000 0.933 28 K CB -0.378 32.129 32.500 0.012 0.000 0.717 28 K HN 0.454 nan 8.250 nan 0.000 0.442 29 S N -0.058 115.646 115.700 0.006 0.000 2.419 29 S HA -0.096 4.374 4.470 0.000 0.000 0.235 29 S C 1.616 176.218 174.600 0.004 0.000 1.019 29 S CA 1.281 59.484 58.200 0.005 0.000 0.982 29 S CB -0.572 62.632 63.200 0.006 0.000 0.789 29 S HN 0.474 nan 8.310 nan 0.000 0.490 30 G N 0.824 109.626 108.800 0.003 0.000 2.153 30 G HA2 -0.273 3.687 3.960 0.000 0.000 0.252 30 G HA3 -0.273 3.687 3.960 0.000 0.000 0.252 30 G C -0.039 174.861 174.900 0.001 0.000 0.994 30 G CA 0.647 45.748 45.100 0.002 0.000 0.698 30 G HN 0.663 nan 8.290 nan 0.000 0.521 31 K N -0.053 120.349 120.400 0.002 0.000 2.258 31 K HA 0.586 4.906 4.320 0.000 0.000 0.236 31 K C -2.560 174.039 176.600 -0.000 0.000 1.008 31 K CA -2.191 54.097 56.287 0.001 0.000 0.869 31 K CB 1.333 33.835 32.500 0.003 0.000 1.171 31 K HN -0.044 nan 8.250 nan 0.000 0.447 32 P HA 0.164 nan 4.420 nan 0.000 0.274 32 P C -1.019 176.278 177.300 -0.005 0.000 1.231 32 P CA -0.238 62.859 63.100 -0.005 0.000 0.790 32 P CB 0.628 32.324 31.700 -0.006 0.000 0.951 33 R N 1.520 122.015 120.500 -0.008 0.000 2.368 33 R HA 0.398 4.738 4.340 0.000 0.000 0.302 33 R C -0.536 175.756 176.300 -0.013 0.000 1.002 33 R CA -0.941 55.154 56.100 -0.010 0.000 0.929 33 R CB 0.659 30.950 30.300 -0.015 0.000 1.073 33 R HN 0.346 nan 8.270 nan 0.000 0.464 34 L N 4.924 126.140 121.223 -0.011 0.000 2.352 34 L HA 0.205 4.545 4.340 0.000 0.000 0.272 34 L C -0.834 176.023 176.870 -0.021 0.000 1.109 34 L CA -0.305 54.525 54.840 -0.017 0.000 0.952 34 L CB 0.987 43.038 42.059 -0.012 0.000 1.314 34 L HN 0.302 nan 8.230 nan 0.000 0.427 35 V N 4.858 124.756 119.914 -0.028 0.000 2.425 35 V HA 0.315 4.435 4.120 0.000 0.000 0.276 35 V C 0.968 177.037 176.094 -0.042 0.000 1.017 35 V CA 0.165 62.444 62.300 -0.034 0.000 1.062 35 V CB 0.057 31.860 31.823 -0.034 0.000 0.997 35 V HN 0.852 nan 8.190 nan 0.000 0.476 36 A N 7.673 130.466 122.820 -0.046 0.000 2.280 36 A HA 0.769 5.089 4.320 0.000 0.000 0.320 36 A C 0.058 177.604 177.584 -0.064 0.000 1.366 36 A CA -0.663 51.341 52.037 -0.056 0.000 0.938 36 A CB 0.265 19.232 19.000 -0.056 0.000 1.157 36 A HN 0.662 nan 8.150 nan 0.000 0.536 37 R N 1.605 122.065 120.500 -0.066 0.000 2.854 37 R HA 0.671 5.011 4.340 0.000 0.000 0.271 37 R C -0.705 175.555 176.300 -0.067 0.000 0.996 37 R CA -0.495 55.568 56.100 -0.062 0.000 0.961 37 R CB 2.030 32.300 30.300 -0.051 0.000 1.182 37 R HN 0.812 nan 8.270 nan 0.000 0.479 38 K N -0.243 120.126 120.400 -0.052 0.000 2.433 38 K HA 0.625 4.945 4.320 0.000 0.000 0.252 38 K C -0.662 175.927 176.600 -0.019 0.000 1.015 38 K CA -0.739 55.523 56.287 -0.042 0.000 0.860 38 K CB 2.337 34.814 32.500 -0.038 0.000 1.359 38 K HN 0.464 nan 8.250 nan 0.000 0.452 39 S N -0.668 115.031 115.700 -0.002 0.000 2.638 39 S HA 0.236 4.706 4.470 0.000 0.000 0.274 39 S C -0.009 174.595 174.600 0.006 0.000 1.157 39 S CA -0.697 57.515 58.200 0.021 0.000 0.826 39 S CB 1.151 64.394 63.200 0.072 0.000 1.139 39 S HN 0.660 nan 8.310 nan 0.000 0.474 40 N N 1.475 120.177 118.700 0.004 0.000 2.149 40 N HA -0.046 4.694 4.740 0.000 0.000 0.188 40 N C 0.978 176.462 175.510 -0.044 0.000 1.019 40 N CA 1.372 54.414 53.050 -0.012 0.000 0.857 40 N CB -0.122 38.361 38.487 -0.007 0.000 0.997 40 N HN 0.537 nan 8.380 nan 0.000 0.426 41 K N -1.163 119.189 120.400 -0.080 0.000 2.367 41 K HA 0.127 4.448 4.320 0.000 0.000 0.195 41 K C 0.173 176.538 176.600 -0.391 0.000 1.060 41 K CA 0.241 56.385 56.287 -0.238 0.000 1.022 41 K CB 0.651 32.955 32.500 -0.327 0.000 0.894 41 K HN 0.215 nan 8.250 nan 0.000 0.540 42 H N -0.951 118.127 119.070 0.014 0.000 2.906 42 H HA 0.440 4.996 4.556 0.000 0.000 0.337 42 H C -1.099 174.153 175.328 -0.126 0.000 1.257 42 H CA -0.819 55.206 56.048 -0.038 0.000 1.192 42 H CB 2.062 31.820 29.762 -0.007 0.000 1.912 42 H HN -0.326 nan 8.280 nan 0.000 0.573 43 V N 1.483 121.355 119.914 -0.070 0.000 2.567 43 V HA 0.234 4.355 4.120 0.000 0.000 0.298 43 V C -0.302 175.640 176.094 -0.254 0.000 1.047 43 V CA -0.610 61.611 62.300 -0.132 0.000 0.880 43 V CB 2.423 34.207 31.823 -0.066 0.000 1.009 43 V HN 0.598 nan 8.190 nan 0.000 0.429 44 R N 3.934 124.291 120.500 -0.237 0.000 2.540 44 R HA 0.866 5.206 4.340 0.000 0.000 0.287 44 R C -0.493 175.742 176.300 -0.109 0.000 0.980 44 R CA -0.074 55.901 56.100 -0.208 0.000 0.966 44 R CB 1.783 31.982 30.300 -0.169 0.000 1.106 44 R HN 0.801 nan 8.270 nan 0.000 0.480 45 A N 4.166 126.936 122.820 -0.082 0.000 2.457 45 A HA 0.338 4.659 4.320 0.000 0.000 0.283 45 A C -1.309 176.247 177.584 -0.045 0.000 1.166 45 A CA -0.704 51.295 52.037 -0.064 0.000 0.740 45 A CB 1.206 20.160 19.000 -0.076 0.000 1.181 45 A HN 0.758 nan 8.150 nan 0.000 0.446 46 Q N 1.318 121.096 119.800 -0.037 0.000 2.306 46 Q HA 0.610 4.950 4.340 0.000 0.000 0.265 46 Q C -1.071 174.913 176.000 -0.026 0.000 1.022 46 Q CA -0.614 55.174 55.803 -0.026 0.000 0.853 46 Q CB 2.727 31.454 28.738 -0.019 0.000 1.327 46 Q HN 0.686 nan 8.270 nan 0.000 0.449 47 L N 2.913 124.123 121.223 -0.022 0.000 2.313 47 L HA 0.424 4.765 4.340 0.000 0.000 0.273 47 L C -0.946 175.915 176.870 -0.015 0.000 1.028 47 L CA -0.668 54.160 54.840 -0.019 0.000 0.871 47 L CB 1.109 43.156 42.059 -0.020 0.000 1.242 47 L HN 0.378 nan 8.230 nan 0.000 0.434 48 V N 2.064 121.969 119.914 -0.015 0.000 2.539 48 V HA 0.468 4.588 4.120 0.000 0.000 0.292 48 V C 0.376 176.465 176.094 -0.010 0.000 1.045 48 V CA -0.319 61.974 62.300 -0.012 0.000 0.945 48 V CB 1.865 33.679 31.823 -0.015 0.000 0.993 48 V HN 0.641 nan 8.190 nan 0.000 0.464 49 T N 3.230 117.780 114.554 -0.007 0.000 2.930 49 T HA 0.631 4.981 4.350 0.000 0.000 0.290 49 T C -0.932 173.766 174.700 -0.003 0.000 1.052 49 T CA -0.491 61.606 62.100 -0.004 0.000 1.017 49 T CB 1.367 70.233 68.868 -0.003 0.000 1.137 49 T HN 0.355 nan 8.240 nan 0.000 0.511 50 L N 2.295 123.518 121.223 -0.001 0.000 2.371 50 L HA 0.729 5.069 4.340 0.000 0.000 0.272 50 L C 0.608 177.480 176.870 0.003 0.000 1.124 50 L CA 0.477 55.318 54.840 0.002 0.000 0.816 50 L CB 0.902 42.964 42.059 0.004 0.000 1.129 50 L HN 0.810 nan 8.230 nan 0.000 0.448 51 G N 3.133 111.937 108.800 0.006 0.000 2.619 51 G HA2 0.546 4.506 3.960 0.000 0.000 0.296 51 G HA3 0.546 4.506 3.960 0.000 0.000 0.296 51 G C -2.322 172.582 174.900 0.007 0.000 1.334 51 G CA -0.819 44.284 45.100 0.006 0.000 0.934 51 G HN 0.484 nan 8.290 nan 0.000 0.476 52 P HA -0.078 nan 4.420 nan 0.000 0.216 52 P C 0.946 178.250 177.300 0.008 0.000 1.150 52 P CA 1.075 64.179 63.100 0.006 0.000 0.843 52 P CB 0.341 32.044 31.700 0.004 0.000 0.787 53 N N -1.469 117.236 118.700 0.008 0.000 2.200 53 N HA 0.282 5.023 4.740 0.000 0.000 0.224 53 N C 0.785 176.303 175.510 0.013 0.000 1.179 53 N CA 0.621 53.677 53.050 0.010 0.000 0.877 53 N CB 1.627 40.119 38.487 0.008 0.000 1.072 53 N HN 0.159 nan 8.380 nan 0.000 0.519 54 G N 0.221 109.029 108.800 0.014 0.000 2.369 54 G HA2 -0.084 3.876 3.960 0.000 0.000 0.295 54 G HA3 -0.084 3.876 3.960 0.000 0.000 0.295 54 G C -1.927 172.980 174.900 0.011 0.000 1.298 54 G CA -0.850 44.260 45.100 0.017 0.000 0.940 54 G HN -0.063 nan 8.290 nan 0.000 0.536 55 D N 0.412 120.818 120.400 0.009 0.000 2.368 55 D HA 0.401 5.041 4.640 0.000 0.000 0.240 55 D C -0.598 175.703 176.300 0.002 0.000 1.169 55 D CA 0.469 54.471 54.000 0.003 0.000 0.906 55 D CB 0.989 41.787 40.800 -0.003 0.000 1.187 55 D HN 0.282 nan 8.370 nan 0.000 0.435 56 D N 0.430 120.830 120.400 -0.000 0.000 2.502 56 D HA 0.207 4.848 4.640 0.000 0.000 0.249 56 D C -0.635 175.664 176.300 -0.003 0.000 1.092 56 D CA -0.293 53.707 54.000 -0.001 0.000 0.839 56 D CB 1.757 42.557 40.800 -0.000 0.000 1.264 56 D HN 0.019 nan 8.370 nan 0.000 0.511 57 T N 2.841 117.394 114.554 -0.003 0.000 2.738 57 T HA 0.172 4.522 4.350 0.000 0.000 0.298 57 T C 1.378 176.075 174.700 -0.004 0.000 0.962 57 T CA -0.363 61.734 62.100 -0.004 0.000 0.972 57 T CB 0.815 69.681 68.868 -0.003 0.000 0.928 57 T HN 0.089 nan 8.240 nan 0.000 0.474 58 L N 2.613 123.832 121.223 -0.006 0.000 2.477 58 L HA 0.506 4.846 4.340 0.000 0.000 0.220 58 L C 1.109 177.975 176.870 -0.006 0.000 1.106 58 L CA 0.414 55.251 54.840 -0.005 0.000 0.851 58 L CB -0.291 41.765 42.059 -0.006 0.000 0.994 58 L HN 0.743 nan 8.230 nan 0.000 0.462 59 A N -1.355 121.460 122.820 -0.009 0.000 2.565 59 A HA 0.701 5.021 4.320 0.000 0.000 0.298 59 A C -0.514 177.062 177.584 -0.013 0.000 1.062 59 A CA -0.053 51.978 52.037 -0.010 0.000 0.723 59 A CB 1.053 20.043 19.000 -0.016 0.000 1.282 59 A HN 0.001 nan 8.150 nan 0.000 0.400 60 S N 0.325 116.019 115.700 -0.009 0.000 2.651 60 S HA 0.988 5.459 4.470 0.000 0.000 0.279 60 S C -0.579 174.017 174.600 -0.006 0.000 1.148 60 S CA -0.202 57.993 58.200 -0.008 0.000 0.837 60 S CB 1.817 65.020 63.200 0.005 0.000 1.138 60 S HN 2.528 nan 8.310 nan 0.000 0.478 61 A N 1.289 124.105 122.820 -0.007 0.000 2.488 61 A HA 0.689 5.009 4.320 0.000 0.000 0.295 61 A C -1.416 176.180 177.584 0.019 0.000 1.045 61 A CA -0.519 51.516 52.037 -0.004 0.000 0.703 61 A CB 1.148 20.114 19.000 -0.056 0.000 1.271 61 A HN 0.938 nan 8.150 nan 0.000 0.400 62 H N 1.997 121.033 119.070 -0.057 0.000 2.495 62 H HA 0.412 4.968 4.556 0.000 0.000 0.348 62 H C 1.335 176.621 175.328 -0.070 0.000 1.113 62 H CA 0.353 56.358 56.048 -0.072 0.000 1.195 62 H CB 2.296 31.997 29.762 -0.101 0.000 1.521 62 H HN 0.786 nan 8.280 nan 0.000 0.509 63 S N 2.262 117.941 115.700 -0.035 0.000 2.440 63 S HA -0.227 4.243 4.470 0.000 0.000 0.238 63 S C 2.020 176.755 174.600 0.225 0.000 1.010 63 S CA 1.428 59.670 58.200 0.070 0.000 0.972 63 S CB -0.325 62.932 63.200 0.095 0.000 0.774 63 S HN 0.638 nan 8.310 nan 0.000 0.501 64 S N 3.264 119.159 115.700 0.325 0.000 2.355 64 S HA -0.166 4.304 4.470 0.000 0.000 0.222 64 S C 1.497 176.158 174.600 0.102 0.000 1.031 64 S CA 1.006 59.273 58.200 0.112 0.000 0.993 64 S CB -0.974 62.034 63.200 -0.320 0.000 0.859 64 S HN 0.792 nan 8.310 nan 0.000 0.453 65 D N 0.896 121.340 120.400 0.074 0.000 2.346 65 D HA 0.032 4.672 4.640 0.000 0.000 0.248 65 D C 1.350 177.771 176.300 0.202 0.000 1.173 65 D CA -0.061 54.001 54.000 0.104 0.000 0.878 65 D CB 0.072 40.922 40.800 0.083 0.000 0.919 65 D HN 0.370 nan 8.370 nan 0.000 0.513 66 L N 0.941 122.266 121.223 0.170 0.000 2.202 66 L HA 0.202 4.542 4.340 0.000 0.000 0.205 66 L C 2.468 179.522 176.870 0.306 0.000 1.083 66 L CA 1.090 56.014 54.840 0.141 0.000 0.790 66 L CB -0.592 41.400 42.059 -0.113 0.000 0.942 66 L HN 0.096 nan 8.230 nan 0.000 0.452 67 A N -0.741 122.269 122.820 0.316 0.000 1.978 67 A HA -0.288 4.032 4.320 0.000 0.000 0.220 67 A C 2.197 179.910 177.584 0.215 0.000 1.170 67 A CA 1.719 53.947 52.037 0.318 0.000 0.636 67 A CB -0.760 18.375 19.000 0.225 0.000 0.810 67 A HN 0.582 nan 8.150 nan 0.000 0.448 68 E N -1.698 118.593 120.200 0.152 0.000 2.394 68 E HA -0.236 4.114 4.350 0.000 0.000 0.202 68 E C 0.466 176.939 176.600 -0.211 0.000 1.029 68 E CA 1.319 57.694 56.400 -0.042 0.000 0.855 68 E CB -0.167 29.480 29.700 -0.089 0.000 0.770 68 E HN 0.819 nan 8.360 nan 0.000 0.527 69 Y N -1.634 118.723 120.300 0.094 0.000 2.557 69 Y HA 0.343 4.893 4.550 0.000 0.000 0.247 69 Y C 1.086 177.074 175.900 0.147 0.000 1.164 69 Y CA 0.212 58.369 58.100 0.096 0.000 1.218 69 Y CB 1.740 40.242 38.460 0.070 0.000 1.210 69 Y HN 0.114 nan 8.280 nan 0.000 0.529 70 G N -0.989 107.985 108.800 0.289 0.000 2.145 70 G HA2 -0.227 3.733 3.960 0.000 0.000 0.145 70 G HA3 -0.227 3.733 3.960 0.000 0.000 0.145 70 G C -0.303 174.867 174.900 0.449 0.000 1.017 70 G CA -0.677 44.601 45.100 0.297 0.000 0.682 70 G HN 0.332 nan 8.290 nan 0.000 0.504 71 W N 1.095 122.472 121.300 0.128 0.000 2.322 71 W HA 0.592 5.252 4.660 0.000 0.000 0.307 71 W C 0.456 176.965 176.519 -0.017 0.000 1.220 71 W CA -0.177 57.162 57.345 -0.010 0.000 1.210 71 W CB 1.011 30.450 29.460 -0.034 0.000 1.223 71 W HN 0.270 nan 8.180 nan 0.000 0.511 72 E N 3.748 123.621 120.200 -0.546 0.000 2.660 72 E HA 0.269 4.619 4.350 0.000 0.000 0.216 72 E C -0.137 175.784 176.600 -1.133 0.000 0.986 72 E CA -0.029 56.062 56.400 -0.515 0.000 1.037 72 E CB 0.504 30.078 29.700 -0.210 0.000 1.041 72 E HN 0.378 nan 8.360 nan 0.000 0.480 73 A N 1.006 122.840 122.820 -1.643 0.000 2.312 73 A HA 0.708 5.029 4.320 0.000 0.000 0.310 73 A C -2.580 174.699 177.584 -0.508 0.000 1.139 73 A CA -1.471 49.782 52.037 -1.308 0.000 0.886 73 A CB 0.478 18.676 19.000 -1.336 0.000 1.350 73 A HN 0.003 nan 8.150 nan 0.000 0.479 74 P HA 0.159 nan 4.420 nan 0.000 0.271 74 P C 0.519 177.946 177.300 0.211 0.000 1.244 74 P CA 0.567 63.618 63.100 -0.082 0.000 0.793 74 P CB 0.452 32.037 31.700 -0.192 0.000 0.984 75 T N -4.080 110.555 114.554 0.135 0.000 3.084 75 T HA 0.287 4.637 4.350 0.000 0.000 0.270 75 T C 1.031 175.780 174.700 0.081 0.000 1.008 75 T CA -0.055 62.163 62.100 0.198 0.000 0.900 75 T CB -0.432 68.599 68.868 0.272 0.000 1.084 75 T HN 0.418 nan 8.240 nan 0.000 0.538 76 G N 2.137 110.958 108.800 0.034 0.000 4.098 76 G HA2 0.460 4.421 3.960 0.000 0.000 0.300 76 G HA3 0.460 4.421 3.960 0.000 0.000 0.300 76 G C -0.319 174.615 174.900 0.057 0.000 1.187 76 G CA -0.818 44.292 45.100 0.016 0.000 0.964 76 G HN 0.626 nan 8.290 nan 0.000 0.559 77 N N -1.667 117.093 118.700 0.099 0.000 2.629 77 N HA 0.430 5.170 4.740 0.000 0.000 0.279 77 N C 1.281 176.861 175.510 0.117 0.000 1.344 77 N CA -1.088 52.038 53.050 0.128 0.000 0.789 77 N CB 0.764 39.354 38.487 0.172 0.000 1.508 77 N HN -0.250 nan 8.380 nan 0.000 0.516 78 M N -0.826 118.854 119.600 0.133 0.000 2.082 78 M HA -0.043 4.437 4.480 0.000 0.000 0.258 78 M C -0.893 175.438 176.300 0.051 0.000 1.069 78 M CA 1.977 57.326 55.300 0.082 0.000 1.102 78 M CB -2.288 30.344 32.600 0.053 0.000 1.336 78 M HN 0.502 nan 8.290 nan 0.000 0.404 79 P HA -0.081 nan 4.420 nan 0.000 0.216 79 P C 1.909 179.273 177.300 0.106 0.000 1.153 79 P CA 1.378 64.437 63.100 -0.069 0.000 0.848 79 P CB -0.050 31.633 31.700 -0.029 0.000 0.787 80 S N -0.795 114.942 115.700 0.062 0.000 2.351 80 S HA -0.237 4.233 4.470 0.000 0.000 0.220 80 S C 1.994 176.567 174.600 -0.046 0.000 1.035 80 S CA 1.669 59.814 58.200 -0.090 0.000 1.031 80 S CB -1.196 62.030 63.200 0.043 0.000 0.928 80 S HN 0.076 nan 8.310 nan 0.000 0.433 81 A N 0.450 123.288 122.820 0.031 0.000 1.869 81 A HA -0.199 4.122 4.320 0.000 0.000 0.218 81 A C 1.995 179.622 177.584 0.071 0.000 1.203 81 A CA 2.224 54.281 52.037 0.033 0.000 0.638 81 A CB -1.532 17.497 19.000 0.049 0.000 0.831 81 A HN 0.775 nan 8.150 nan 0.000 0.450 82 Y N 0.537 120.862 120.300 0.042 0.000 2.030 82 Y HA -0.286 4.264 4.550 0.000 0.000 0.274 82 Y C 2.116 178.044 175.900 0.047 0.000 1.153 82 Y CA 2.280 60.443 58.100 0.105 0.000 1.115 82 Y CB -0.465 38.150 38.460 0.257 0.000 0.969 82 Y HN 0.256 nan 8.280 nan 0.000 0.488 83 L N -0.640 120.779 121.223 0.326 0.000 1.990 83 L HA -0.335 4.005 4.340 0.000 0.000 0.213 83 L C 2.402 179.194 176.870 -0.130 0.000 1.072 83 L CA 2.169 57.041 54.840 0.054 0.000 0.755 83 L CB -1.303 40.665 42.059 -0.151 0.000 0.889 83 L HN 0.263 nan 8.230 nan 0.000 0.432 84 T N -0.241 114.230 114.554 -0.139 0.000 2.737 84 T HA -0.191 4.159 4.350 0.000 0.000 0.269 84 T C 1.819 176.434 174.700 -0.140 0.000 1.040 84 T CA 1.414 63.431 62.100 -0.139 0.000 1.142 84 T CB -0.754 68.045 68.868 -0.115 0.000 0.861 84 T HN 0.625 nan 8.240 nan 0.000 0.456 85 G N 1.499 110.207 108.800 -0.155 0.000 2.433 85 G HA2 -0.162 3.798 3.960 0.000 0.000 0.216 85 G HA3 -0.162 3.798 3.960 0.000 0.000 0.216 85 G C 1.503 176.271 174.900 -0.221 0.000 1.186 85 G CA 0.921 45.910 45.100 -0.186 0.000 0.779 85 G HN 0.435 nan 8.290 nan 0.000 0.543 86 L N 0.225 121.267 121.223 -0.302 0.000 2.042 86 L HA -0.008 4.332 4.340 0.000 0.000 0.210 86 L C 2.546 179.307 176.870 -0.180 0.000 1.076 86 L CA 1.757 56.443 54.840 -0.256 0.000 0.749 86 L CB -0.714 41.202 42.059 -0.238 0.000 0.893 86 L HN 0.208 nan 8.230 nan 0.000 0.432 87 L N 0.179 121.288 121.223 -0.189 0.000 1.970 87 L HA -0.137 4.203 4.340 0.000 0.000 0.212 87 L C 2.538 179.326 176.870 -0.137 0.000 1.071 87 L CA 2.380 57.101 54.840 -0.199 0.000 0.751 87 L CB -1.369 40.546 42.059 -0.240 0.000 0.889 87 L HN 0.302 nan 8.230 nan 0.000 0.432 88 A N -0.678 122.073 122.820 -0.115 0.000 1.972 88 A HA -0.075 4.245 4.320 0.000 0.000 0.219 88 A C 2.321 179.857 177.584 -0.079 0.000 1.169 88 A CA 1.547 53.536 52.037 -0.080 0.000 0.635 88 A CB -1.591 17.367 19.000 -0.070 0.000 0.810 88 A HN 0.589 nan 8.150 nan 0.000 0.446 89 G N 0.033 108.772 108.800 -0.101 0.000 2.446 89 G HA2 -0.188 3.772 3.960 0.000 0.000 0.217 89 G HA3 -0.188 3.772 3.960 0.000 0.000 0.217 89 G C 1.548 176.404 174.900 -0.073 0.000 1.168 89 G CA 1.104 46.150 45.100 -0.091 0.000 0.771 89 G HN 0.452 nan 8.290 nan 0.000 0.551 90 L N -0.352 120.823 121.223 -0.081 0.000 1.994 90 L HA -0.045 4.295 4.340 0.000 0.000 0.208 90 L C 3.136 179.980 176.870 -0.044 0.000 1.071 90 L CA 1.224 56.026 54.840 -0.063 0.000 0.745 90 L CB -0.444 41.569 42.059 -0.077 0.000 0.892 90 L HN 0.112 nan 8.230 nan 0.000 0.431 91 R N 0.041 120.513 120.500 -0.045 0.000 2.127 91 R HA -0.170 4.170 4.340 0.000 0.000 0.238 91 R C 2.433 178.720 176.300 -0.022 0.000 1.134 91 R CA 1.283 57.369 56.100 -0.024 0.000 0.975 91 R CB -0.556 29.732 30.300 -0.020 0.000 0.865 91 R HN 0.407 nan 8.270 nan 0.000 0.447 92 A N 1.018 123.820 122.820 -0.031 0.000 1.865 92 A HA -0.220 4.100 4.320 0.000 0.000 0.217 92 A C 2.061 179.632 177.584 -0.022 0.000 1.191 92 A CA 1.211 53.233 52.037 -0.026 0.000 0.623 92 A CB -0.426 18.554 19.000 -0.034 0.000 0.826 92 A HN 0.214 nan 8.150 nan 0.000 0.444 93 Q N -0.581 119.204 119.800 -0.025 0.000 2.077 93 Q HA -0.213 4.127 4.340 0.000 0.000 0.206 93 Q C 1.990 177.982 176.000 -0.013 0.000 0.989 93 Q CA 1.642 57.433 55.803 -0.020 0.000 0.853 93 Q CB -0.476 28.248 28.738 -0.023 0.000 0.907 93 Q HN 0.626 nan 8.270 nan 0.000 0.418 94 E N 0.330 120.522 120.200 -0.012 0.000 2.130 94 E HA -0.145 4.205 4.350 0.000 0.000 0.196 94 E C 1.629 178.227 176.600 -0.004 0.000 0.998 94 E CA 1.147 57.543 56.400 -0.006 0.000 0.806 94 E CB -0.195 29.504 29.700 -0.002 0.000 0.738 94 E HN 0.345 nan 8.360 nan 0.000 0.459 95 A N -0.402 122.414 122.820 -0.007 0.000 2.239 95 A HA 0.205 4.525 4.320 0.000 0.000 0.209 95 A C 1.656 179.237 177.584 -0.005 0.000 1.171 95 A CA 1.190 53.224 52.037 -0.005 0.000 0.768 95 A CB -0.337 18.659 19.000 -0.007 0.000 0.790 95 A HN 0.289 nan 8.150 nan 0.000 0.478 96 G N -1.748 107.048 108.800 -0.006 0.000 2.143 96 G HA2 -0.204 3.756 3.960 0.000 0.000 0.249 96 G HA3 -0.204 3.756 3.960 0.000 0.000 0.249 96 G C 0.157 175.053 174.900 -0.007 0.000 0.981 96 G CA 0.164 45.261 45.100 -0.006 0.000 0.665 96 G HN 0.776 nan 8.290 nan 0.000 0.528 97 V N 0.677 120.585 119.914 -0.009 0.000 2.488 97 V HA 0.356 4.476 4.120 0.000 0.000 0.277 97 V C 1.154 177.241 176.094 -0.012 0.000 1.046 97 V CA 0.515 62.809 62.300 -0.010 0.000 0.986 97 V CB 1.449 33.265 31.823 -0.013 0.000 0.989 97 V HN 0.456 nan 8.190 nan 0.000 0.475 98 E N 3.054 123.249 120.200 -0.009 0.000 2.434 98 E HA 0.141 4.491 4.350 0.000 0.000 0.207 98 E C 0.226 176.822 176.600 -0.007 0.000 0.929 98 E CA 0.126 56.521 56.400 -0.009 0.000 1.001 98 E CB 0.929 30.626 29.700 -0.006 0.000 1.016 98 E HN 0.922 nan 8.360 nan 0.000 0.502 99 E N 0.199 120.396 120.200 -0.005 0.000 2.390 99 E HA 0.750 5.100 4.350 0.000 0.000 0.277 99 E C -1.306 175.294 176.600 -0.000 0.000 0.939 99 E CA -1.089 55.311 56.400 -0.000 0.000 0.769 99 E CB 2.366 32.069 29.700 0.004 0.000 1.251 99 E HN -0.002 nan 8.360 nan 0.000 0.450 100 A N 1.140 123.962 122.820 0.005 0.000 2.599 100 A HA 0.640 4.960 4.320 0.000 0.000 0.290 100 A C -1.469 176.124 177.584 0.015 0.000 1.101 100 A CA -0.696 51.343 52.037 0.004 0.000 0.674 100 A CB 1.661 20.659 19.000 -0.004 0.000 1.277 100 A HN 0.368 nan 8.150 nan 0.000 0.419 101 V N 0.594 120.516 119.914 0.015 0.000 2.715 101 V HA 0.513 4.633 4.120 0.000 0.000 0.310 101 V C -0.453 175.656 176.094 0.026 0.000 1.054 101 V CA -0.614 61.701 62.300 0.025 0.000 0.928 101 V CB 1.608 33.443 31.823 0.020 0.000 1.007 101 V HN 0.871 nan 8.190 nan 0.000 0.437 102 L N 3.722 124.972 121.223 0.046 0.000 2.407 102 L HA 0.378 4.718 4.340 0.000 0.000 0.282 102 L C -0.073 176.816 176.870 0.032 0.000 1.110 102 L CA 0.517 55.388 54.840 0.050 0.000 0.863 102 L CB 0.069 42.192 42.059 0.106 0.000 1.207 102 L HN 0.700 nan 8.230 nan 0.000 0.454 103 D N 5.324 125.727 120.400 0.004 0.000 2.317 103 D HA 0.155 4.795 4.640 0.000 0.000 0.234 103 D C 0.571 176.852 176.300 -0.032 0.000 1.112 103 D CA -0.260 53.730 54.000 -0.015 0.000 0.840 103 D CB 0.891 41.674 40.800 -0.027 0.000 1.078 103 D HN 0.646 nan 8.370 nan 0.000 0.486 104 I N 1.461 122.005 120.570 -0.044 0.000 3.816 104 I HA 0.420 4.590 4.170 0.000 0.000 0.334 104 I C 1.067 177.139 176.117 -0.074 0.000 1.551 104 I CA -0.524 60.730 61.300 -0.077 0.000 1.153 104 I CB 0.209 38.134 38.000 -0.125 0.000 1.197 104 I HN 0.415 nan 8.210 nan 0.000 0.439 105 G N 2.654 111.417 108.800 -0.062 0.000 2.629 105 G HA2 -0.345 3.615 3.960 0.000 0.000 0.335 105 G HA3 -0.345 3.615 3.960 0.000 0.000 0.335 105 G C 0.525 175.391 174.900 -0.056 0.000 1.347 105 G CA 0.787 45.849 45.100 -0.062 0.000 0.979 105 G HN 0.452 nan 8.290 nan 0.000 0.534 106 L N 1.213 122.406 121.223 -0.050 0.000 2.650 106 L HA 0.115 4.455 4.340 0.000 0.000 0.235 106 L C 1.332 178.174 176.870 -0.046 0.000 1.149 106 L CA 0.057 54.873 54.840 -0.039 0.000 0.887 106 L CB -0.869 41.174 42.059 -0.027 0.000 1.021 106 L HN 0.335 nan 8.230 nan 0.000 0.441 107 N N -0.862 117.799 118.700 -0.064 0.000 2.381 107 N HA 0.139 4.879 4.740 0.000 0.000 0.254 107 N C -0.166 175.289 175.510 -0.092 0.000 1.264 107 N CA -0.039 52.962 53.050 -0.082 0.000 0.942 107 N CB 0.684 39.105 38.487 -0.110 0.000 1.190 107 N HN -0.067 nan 8.380 nan 0.000 0.495 108 S N 0.767 116.406 115.700 -0.103 0.000 2.489 108 S HA 0.292 4.762 4.470 0.000 0.000 0.291 108 S C -2.113 172.391 174.600 -0.161 0.000 1.151 108 S CA -1.038 57.105 58.200 -0.095 0.000 1.082 108 S CB 1.559 64.724 63.200 -0.059 0.000 1.019 108 S HN 0.428 nan 8.310 nan 0.000 0.492 109 P HA 0.061 nan 4.420 nan 0.000 0.279 109 P C -0.306 177.015 177.300 0.035 0.000 1.451 109 P CA 0.124 63.159 63.100 -0.109 0.000 0.783 109 P CB -0.788 30.962 31.700 0.083 0.000 1.490 110 T N 2.326 116.855 114.554 -0.041 0.000 2.908 110 T HA 0.071 4.421 4.350 0.000 0.000 0.301 110 T C -2.183 172.631 174.700 0.190 0.000 1.019 110 T CA -0.613 61.517 62.100 0.051 0.000 1.152 110 T CB -0.311 68.552 68.868 -0.008 0.000 0.966 110 T HN 0.036 nan 8.240 nan 0.000 0.540 111 P HA 0.182 nan 4.420 nan 0.000 0.266 111 P C 1.030 178.446 177.300 0.193 0.000 1.195 111 P CA 0.643 63.890 63.100 0.246 0.000 0.768 111 P CB 0.291 32.060 31.700 0.115 0.000 0.838 112 G N 1.528 110.465 108.800 0.228 0.000 2.166 112 G HA2 -0.269 3.691 3.960 0.000 0.000 0.260 112 G HA3 -0.269 3.691 3.960 0.000 0.000 0.260 112 G C 0.477 175.442 174.900 0.109 0.000 0.986 112 G CA 0.197 45.377 45.100 0.135 0.000 0.683 112 G HN 0.567 nan 8.290 nan 0.000 0.527 113 S N -0.565 115.221 115.700 0.143 0.000 2.593 113 S HA 0.318 4.789 4.470 0.000 0.000 0.269 113 S C 1.679 176.288 174.600 0.015 0.000 1.334 113 S CA 0.209 58.410 58.200 0.001 0.000 1.015 113 S CB 1.090 64.198 63.200 -0.154 0.000 0.912 113 S HN 0.448 nan 8.310 nan 0.000 0.541 114 K N 0.951 121.338 120.400 -0.020 0.000 2.103 114 K HA -0.131 4.189 4.320 0.000 0.000 0.207 114 K C 2.030 178.624 176.600 -0.011 0.000 1.048 114 K CA 1.492 57.781 56.287 0.004 0.000 0.930 114 K CB -0.600 31.897 32.500 -0.006 0.000 0.716 114 K HN 0.608 nan 8.250 nan 0.000 0.444 115 V N -1.267 118.587 119.914 -0.100 0.000 2.407 115 V HA -0.227 3.893 4.120 0.000 0.000 0.248 115 V C 1.940 178.022 176.094 -0.020 0.000 1.055 115 V CA 1.532 63.756 62.300 -0.127 0.000 1.049 115 V CB -1.012 30.657 31.823 -0.257 0.000 0.662 115 V HN 0.175 nan 8.190 nan 0.000 0.455 116 F N 0.915 120.868 119.950 0.005 0.000 2.325 116 F HA 0.165 4.692 4.527 0.000 0.000 0.299 116 F C 2.705 178.521 175.800 0.027 0.000 1.090 116 F CA 0.632 58.640 58.000 0.013 0.000 1.392 116 F CB -0.238 38.776 39.000 0.022 0.000 1.053 116 F HN 0.260 nan 8.300 nan 0.000 0.521 117 A N 0.837 123.793 122.820 0.227 0.000 1.873 117 A HA -0.138 4.182 4.320 0.000 0.000 0.215 117 A C 2.084 179.739 177.584 0.118 0.000 1.186 117 A CA 1.226 53.388 52.037 0.209 0.000 0.616 117 A CB -0.931 18.177 19.000 0.180 0.000 0.823 117 A HN 0.354 nan 8.150 nan 0.000 0.442 118 I N -0.303 120.300 120.570 0.055 0.000 2.264 118 I HA -0.330 3.840 4.170 0.000 0.000 0.248 118 I C 2.817 178.904 176.117 -0.050 0.000 1.111 118 I CA 1.923 63.207 61.300 -0.026 0.000 1.382 118 I CB -0.348 37.633 38.000 -0.032 0.000 1.060 118 I HN 0.583 nan 8.210 nan 0.000 0.418 119 Q N 1.056 120.873 119.800 0.028 0.000 2.119 119 Q HA -0.258 4.082 4.340 0.000 0.000 0.201 119 Q C 2.118 178.081 176.000 -0.063 0.000 0.972 119 Q CA 1.606 57.419 55.803 0.017 0.000 0.847 119 Q CB -0.018 28.799 28.738 0.133 0.000 0.903 119 Q HN 0.497 nan 8.270 nan 0.000 0.433 120 E N -0.777 119.403 120.200 -0.033 0.000 2.072 120 E HA -0.141 4.209 4.350 0.000 0.000 0.191 120 E C 1.839 178.302 176.600 -0.228 0.000 0.985 120 E CA 0.986 57.348 56.400 -0.063 0.000 0.801 120 E CB -0.221 29.567 29.700 0.145 0.000 0.750 120 E HN 0.553 nan 8.360 nan 0.000 0.452 121 G N 0.860 109.361 108.800 -0.498 0.000 2.421 121 G HA2 -0.286 3.674 3.960 0.000 0.000 0.216 121 G HA3 -0.286 3.674 3.960 0.000 0.000 0.216 121 G C 1.657 176.309 174.900 -0.414 0.000 1.171 121 G CA 1.019 45.585 45.100 -0.889 0.000 0.775 121 G HN 0.400 nan 8.290 nan 0.000 0.543 122 A N 0.844 123.504 122.820 -0.266 0.000 1.908 122 A HA -0.048 4.272 4.320 0.000 0.000 0.218 122 A C 2.423 179.921 177.584 -0.143 0.000 1.181 122 A CA 1.513 53.449 52.037 -0.168 0.000 0.627 122 A CB -0.407 18.524 19.000 -0.114 0.000 0.818 122 A HN 0.407 nan 8.150 nan 0.000 0.445 123 I N -0.175 120.302 120.570 -0.156 0.000 2.127 123 I HA -0.260 3.910 4.170 0.000 0.000 0.241 123 I C 1.907 177.952 176.117 -0.120 0.000 1.075 123 I CA 1.689 62.902 61.300 -0.145 0.000 1.334 123 I CB -0.640 37.221 38.000 -0.233 0.000 1.040 123 I HN 0.264 nan 8.210 nan 0.000 0.405 124 D N 1.188 121.511 120.400 -0.128 0.000 2.182 124 D HA -0.149 4.491 4.640 0.000 0.000 0.201 124 D C 2.196 178.454 176.300 -0.069 0.000 0.986 124 D CA 1.474 55.428 54.000 -0.078 0.000 0.847 124 D CB -0.144 40.645 40.800 -0.019 0.000 0.942 124 D HN 0.363 nan 8.370 nan 0.000 0.467 125 A N -0.177 122.584 122.820 -0.097 0.000 2.076 125 A HA 0.127 4.447 4.320 0.000 0.000 0.220 125 A C 1.941 179.491 177.584 -0.057 0.000 1.160 125 A CA 2.085 54.075 52.037 -0.079 0.000 0.653 125 A CB -0.198 18.743 19.000 -0.098 0.000 0.801 125 A HN 0.361 nan 8.150 nan 0.000 0.455 126 G N -3.110 105.656 108.800 -0.057 0.000 2.260 126 G HA2 -0.075 3.885 3.960 0.000 0.000 0.179 126 G HA3 -0.075 3.885 3.960 0.000 0.000 0.179 126 G C -0.090 174.788 174.900 -0.036 0.000 1.002 126 G CA -0.046 45.029 45.100 -0.040 0.000 0.677 126 G HN 0.356 nan 8.290 nan 0.000 0.486 127 L N 2.349 123.545 121.223 -0.045 0.000 2.453 127 L HA 0.410 4.750 4.340 0.000 0.000 0.272 127 L C 0.060 176.916 176.870 -0.023 0.000 1.182 127 L CA -0.110 54.710 54.840 -0.034 0.000 0.858 127 L CB 0.852 42.885 42.059 -0.044 0.000 1.120 127 L HN 0.148 nan 8.230 nan 0.000 0.474 128 D N 5.191 125.589 120.400 -0.004 0.000 2.380 128 D HA 0.325 4.965 4.640 0.000 0.000 0.230 128 D C -0.618 175.704 176.300 0.036 0.000 1.154 128 D CA -0.022 53.989 54.000 0.019 0.000 0.859 128 D CB 0.449 41.258 40.800 0.015 0.000 1.045 128 D HN 0.295 nan 8.370 nan 0.000 0.495 129 I N 3.911 124.526 120.570 0.075 0.000 2.498 129 I HA 0.241 4.411 4.170 0.000 0.000 0.290 129 I C -2.370 173.871 176.117 0.207 0.000 1.032 129 I CA -2.328 59.032 61.300 0.100 0.000 1.073 129 I CB 2.442 40.479 38.000 0.061 0.000 1.251 129 I HN -0.007 nan 8.210 nan 0.000 0.426 130 P HA 0.105 nan 4.420 nan 0.000 0.265 130 P C -1.035 176.308 177.300 0.071 0.000 1.222 130 P CA 0.516 63.635 63.100 0.030 0.000 0.767 130 P CB 0.164 31.867 31.700 0.006 0.000 0.801 131 H N 1.607 120.655 119.070 -0.037 0.000 3.015 131 H HA 0.524 5.080 4.556 0.000 0.000 0.282 131 H C -1.391 173.881 175.328 -0.092 0.000 1.508 131 H CA -0.888 55.121 56.048 -0.066 0.000 1.209 131 H CB 1.398 31.117 29.762 -0.071 0.000 1.869 131 H HN 0.172 nan 8.280 nan 0.000 0.591 132 N N 0.628 119.316 118.700 -0.021 0.000 2.581 132 N HA 0.058 4.798 4.740 0.000 0.000 0.279 132 N C -0.295 175.191 175.510 -0.040 0.000 1.124 132 N CA -0.254 52.740 53.050 -0.093 0.000 0.833 132 N CB 1.495 39.902 38.487 -0.134 0.000 1.338 132 N HN 0.519 nan 8.380 nan 0.000 0.533 133 D N 1.284 121.720 120.400 0.061 0.000 2.170 133 D HA -0.229 4.411 4.640 0.000 0.000 0.193 133 D C 0.301 176.579 176.300 -0.037 0.000 1.004 133 D CA 1.753 55.774 54.000 0.035 0.000 0.860 133 D CB 0.128 40.955 40.800 0.044 0.000 0.931 133 D HN 0.753 nan 8.370 nan 0.000 0.448 134 D N -0.430 119.939 120.400 -0.051 0.000 2.519 134 D HA 0.021 4.661 4.640 0.000 0.000 0.238 134 D C 0.862 177.116 176.300 -0.077 0.000 1.192 134 D CA -0.100 53.870 54.000 -0.049 0.000 0.835 134 D CB 0.484 41.265 40.800 -0.032 0.000 0.975 134 D HN 0.013 nan 8.370 nan 0.000 0.490 135 V N -0.175 119.644 119.914 -0.157 0.000 3.432 135 V HA 0.256 4.377 4.120 0.000 0.000 0.298 135 V C 0.066 176.030 176.094 -0.216 0.000 1.464 135 V CA -0.172 61.990 62.300 -0.229 0.000 1.046 135 V CB 0.015 31.552 31.823 -0.475 0.000 0.887 135 V HN 0.250 nan 8.190 nan 0.000 0.441 136 L N 1.087 122.225 121.223 -0.141 0.000 2.399 136 L HA 0.722 5.062 4.340 0.000 0.000 0.265 136 L C 0.775 177.675 176.870 0.050 0.000 1.089 136 L CA -0.143 54.686 54.840 -0.019 0.000 0.802 136 L CB 0.959 43.012 42.059 -0.009 0.000 1.180 136 L HN 0.169 nan 8.230 nan 0.000 0.454 137 A N 0.795 123.670 122.820 0.093 0.000 2.406 137 A HA 0.086 4.406 4.320 0.000 0.000 0.243 137 A C 0.425 178.066 177.584 0.096 0.000 1.082 137 A CA -0.327 51.750 52.037 0.066 0.000 0.786 137 A CB 0.053 19.075 19.000 0.037 0.000 1.029 137 A HN 0.869 nan 8.150 nan 0.000 0.495 138 D N 0.611 121.058 120.400 0.078 0.000 3.038 138 D HA -0.077 4.563 4.640 0.000 0.000 0.243 138 D C 0.891 177.336 176.300 0.242 0.000 1.245 138 D CA -0.154 53.921 54.000 0.125 0.000 0.871 138 D CB -0.531 40.315 40.800 0.078 0.000 1.089 138 D HN 0.823 nan 8.370 nan 0.000 0.464 139 W N 0.283 121.569 121.300 -0.023 0.000 0.900 139 W HA -0.465 4.195 4.660 0.000 0.000 0.229 139 W C 1.048 177.529 176.519 -0.062 0.000 1.073 139 W CA 1.583 58.910 57.345 -0.031 0.000 1.115 139 W CB -1.098 28.363 29.460 0.001 0.000 1.738 139 W HN 0.203 nan 8.180 nan 0.000 0.519 140 Q N 0.309 120.076 119.800 -0.055 0.000 2.061 140 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 140 Q C 2.038 177.922 176.000 -0.194 0.000 0.984 140 Q CA 2.322 58.013 55.803 -0.187 0.000 0.846 140 Q CB -0.823 27.885 28.738 -0.050 0.000 0.902 140 Q HN 0.605 nan 8.270 nan 0.000 0.421 141 R N 0.058 120.487 120.500 -0.119 0.000 2.120 141 R HA -0.091 4.250 4.340 0.000 0.000 0.234 141 R C 1.963 178.141 176.300 -0.205 0.000 1.123 141 R CA 1.561 57.574 56.100 -0.146 0.000 0.975 141 R CB 0.030 30.172 30.300 -0.264 0.000 0.866 141 R HN 0.204 nan 8.270 nan 0.000 0.446 142 T N 0.343 114.739 114.554 -0.263 0.000 2.788 142 T HA -0.083 4.268 4.350 0.000 0.000 0.268 142 T C 1.731 175.870 174.700 -0.936 0.000 1.044 142 T CA 1.228 63.104 62.100 -0.373 0.000 1.139 142 T CB -0.133 68.613 68.868 -0.203 0.000 0.867 142 T HN 0.350 nan 8.240 nan 0.000 0.454 143 R N 0.313 120.146 120.500 -1.111 0.000 2.115 143 R HA 0.077 4.417 4.340 0.000 0.000 0.230 143 R C 1.800 177.648 176.300 -0.753 0.000 1.111 143 R CA 1.041 56.294 56.100 -1.411 0.000 0.976 143 R CB -0.090 29.757 30.300 -0.754 0.000 0.870 143 R HN 0.526 nan 8.270 nan 0.000 0.445 144 G N -1.460 107.137 108.800 -0.338 0.000 2.148 144 G HA2 -0.192 3.768 3.960 0.000 0.000 0.157 144 G HA3 -0.192 3.768 3.960 0.000 0.000 0.157 144 G C 0.696 175.548 174.900 -0.080 0.000 1.012 144 G CA 0.095 45.131 45.100 -0.106 0.000 0.677 144 G HN 0.384 nan 8.290 nan 0.000 0.506 145 A N 0.824 123.630 122.820 -0.023 0.000 1.933 145 A HA -0.009 4.311 4.320 0.000 0.000 0.218 145 A C 2.096 179.695 177.584 0.025 0.000 1.175 145 A CA 2.316 54.343 52.037 -0.016 0.000 0.628 145 A CB -0.767 18.218 19.000 -0.025 0.000 0.814 145 A HN 1.242 nan 8.150 nan 0.000 0.444 146 H N -0.851 118.183 119.070 -0.059 0.000 2.421 146 H HA -0.027 4.529 4.556 0.000 0.000 0.298 146 H C 1.906 177.238 175.328 0.007 0.000 1.087 146 H CA 1.468 57.495 56.048 -0.034 0.000 1.330 146 H CB -0.795 28.935 29.762 -0.053 0.000 1.388 146 H HN 0.501 nan 8.280 nan 0.000 0.526 147 I N 0.702 120.947 120.570 -0.542 0.000 2.480 147 I HA -0.042 4.128 4.170 0.000 0.000 0.251 147 I C 2.582 178.629 176.117 -0.117 0.000 1.124 147 I CA 0.877 61.997 61.300 -0.300 0.000 1.444 147 I CB -0.326 37.469 38.000 -0.342 0.000 1.098 147 I HN 0.291 nan 8.210 nan 0.000 0.428 148 A N 0.556 123.296 122.820 -0.133 0.000 1.877 148 A HA -0.242 4.078 4.320 0.000 0.000 0.216 148 A C 2.121 179.663 177.584 -0.070 0.000 1.186 148 A CA 1.788 53.753 52.037 -0.119 0.000 0.620 148 A CB -0.695 18.246 19.000 -0.098 0.000 0.822 148 A HN 0.508 nan 8.150 nan 0.000 0.443 149 E N -1.686 118.501 120.200 -0.022 0.000 2.153 149 E HA -0.214 4.136 4.350 0.000 0.000 0.194 149 E C 1.825 178.467 176.600 0.070 0.000 0.988 149 E CA 1.323 57.731 56.400 0.015 0.000 0.811 149 E CB -0.275 29.445 29.700 0.034 0.000 0.746 149 E HN 0.758 nan 8.360 nan 0.000 0.466 150 Y N 1.857 122.111 120.300 -0.078 0.000 2.293 150 Y HA -0.173 4.377 4.550 0.000 0.000 0.291 150 Y C 1.820 177.675 175.900 -0.075 0.000 1.137 150 Y CA 1.239 59.301 58.100 -0.063 0.000 1.202 150 Y CB -0.028 38.392 38.460 -0.068 0.000 0.990 150 Y HN -0.039 nan 8.280 nan 0.000 0.537 151 D N -0.436 119.888 120.400 -0.127 0.000 2.347 151 D HA -0.115 4.525 4.640 0.000 0.000 0.213 151 D C 1.380 177.577 176.300 -0.172 0.000 0.985 151 D CA 0.463 54.319 54.000 -0.240 0.000 0.879 151 D CB 0.229 40.876 40.800 -0.255 0.000 0.919 151 D HN 0.358 nan 8.370 nan 0.000 0.526 152 E N 0.449 120.586 120.200 -0.106 0.000 2.204 152 E HA -0.071 4.279 4.350 0.000 0.000 0.194 152 E C 0.977 177.532 176.600 -0.076 0.000 0.989 152 E CA 0.734 57.087 56.400 -0.078 0.000 0.824 152 E CB 0.006 29.681 29.700 -0.042 0.000 0.756 152 E HN 0.366 nan 8.360 nan 0.000 0.477 153 Q N 0.274 120.024 119.800 -0.083 0.000 2.294 153 Q HA 0.078 4.418 4.340 0.000 0.000 0.256 153 Q C 0.599 176.516 176.000 -0.138 0.000 0.907 153 Q CA -0.471 55.285 55.803 -0.078 0.000 0.954 153 Q CB 0.144 28.862 28.738 -0.034 0.000 1.102 153 Q HN 0.175 nan 8.270 nan 0.000 0.429 154 L N 1.289 122.428 121.223 -0.140 0.000 1.995 154 L HA -0.270 4.070 4.340 0.000 0.000 0.241 154 L C 1.454 178.255 176.870 -0.114 0.000 1.004 154 L CA 2.665 57.416 54.840 -0.148 0.000 1.347 154 L CB -0.173 41.812 42.059 -0.124 0.000 1.174 154 L HN 0.636 nan 8.230 nan 0.000 0.570 155 E N -2.397 117.751 120.200 -0.087 0.000 4.380 155 E HA -0.209 4.141 4.350 0.000 0.000 0.319 155 E C -0.415 176.147 176.600 -0.063 0.000 0.642 155 E CA 1.036 57.397 56.400 -0.065 0.000 1.849 155 E CB -0.978 28.687 29.700 -0.058 0.000 1.830 155 E HN 0.706 nan 8.360 nan 0.000 0.473 156 E N 0.425 120.576 120.200 -0.080 0.000 2.343 156 E HA 0.329 4.679 4.350 0.000 0.000 0.286 156 E C -2.826 173.722 176.600 -0.087 0.000 0.915 156 E CA -1.821 54.538 56.400 -0.069 0.000 0.784 156 E CB 2.011 31.677 29.700 -0.056 0.000 1.251 156 E HN -0.058 nan 8.360 nan 0.000 0.407 157 P HA -0.107 nan 4.420 nan 0.000 0.260 157 P C 0.344 177.618 177.300 -0.044 0.000 1.172 157 P CA 0.016 63.075 63.100 -0.069 0.000 0.760 157 P CB 0.484 32.165 31.700 -0.031 0.000 0.773 158 L N 4.497 125.669 121.223 -0.086 0.000 2.201 158 L HA -0.020 4.320 4.340 0.000 0.000 0.212 158 L C 0.160 177.206 176.870 0.293 0.000 1.105 158 L CA 1.641 56.477 54.840 -0.007 0.000 0.775 158 L CB -0.621 41.364 42.059 -0.124 0.000 0.913 158 L HN 0.248 nan 8.230 nan 0.000 0.440 159 Y N -0.274 120.005 120.300 -0.036 0.000 2.342 159 Y HA 0.348 4.898 4.550 0.000 0.000 0.338 159 Y C 0.579 176.479 175.900 -0.001 0.000 0.965 159 Y CA -1.733 56.369 58.100 0.004 0.000 1.159 159 Y CB 0.974 39.452 38.460 0.031 0.000 1.157 159 Y HN -0.119 nan 8.280 nan 0.000 0.486 160 S N 3.409 119.178 115.700 0.115 0.000 2.519 160 S HA 0.370 4.840 4.470 0.000 0.000 0.320 160 S C 1.228 175.864 174.600 0.060 0.000 1.179 160 S CA 0.733 58.968 58.200 0.059 0.000 1.173 160 S CB -0.945 62.270 63.200 0.025 0.000 1.224 160 S HN 1.115 nan 8.310 nan 0.000 0.542 161 G N 5.352 114.193 108.800 0.068 0.000 5.431 161 G HA2 -0.415 3.545 3.960 0.000 0.000 0.322 161 G HA3 -0.415 3.545 3.960 0.000 0.000 0.322 161 G C 0.361 175.328 174.900 0.112 0.000 1.370 161 G CA 0.609 45.748 45.100 0.064 0.000 0.963 161 G HN 0.797 nan 8.290 nan 0.000 0.797 162 D N -0.029 120.438 120.400 0.111 0.000 3.488 162 D HA -0.072 4.569 4.640 0.000 0.000 0.167 162 D C 0.795 177.265 176.300 0.284 0.000 1.091 162 D CA 2.849 56.954 54.000 0.175 0.000 0.905 162 D CB -0.721 40.213 40.800 0.224 0.000 0.481 162 D HN 1.403 nan 8.370 nan 0.000 0.457 163 F N -0.263 119.748 119.950 0.102 0.000 2.538 163 F HA 0.482 5.009 4.527 0.000 0.000 0.325 163 F C -0.288 175.562 175.800 0.083 0.000 1.066 163 F CA -0.670 57.369 58.000 0.066 0.000 0.946 163 F CB 1.619 40.640 39.000 0.034 0.000 1.199 163 F HN 0.694 nan 8.300 nan 0.000 0.473 164 D N 1.327 121.530 120.400 -0.328 0.000 10.615 164 D HA -0.198 4.442 4.640 0.000 0.000 0.361 164 D C -0.208 175.899 176.300 -0.322 0.000 3.007 164 D CA 1.076 54.804 54.000 -0.453 0.000 2.426 164 D CB -0.905 39.391 40.800 -0.841 0.000 1.099 164 D HN 1.052 nan 8.370 nan 0.000 1.009 165 A N -0.050 122.599 122.820 -0.286 0.000 2.026 165 A HA 0.650 4.970 4.320 0.000 0.000 0.201 165 A C 1.926 179.338 177.584 -0.286 0.000 1.318 165 A CA 1.030 52.932 52.037 -0.225 0.000 0.857 165 A CB -0.200 18.710 19.000 -0.150 0.000 0.939 165 A HN 1.434 nan 8.150 nan 0.000 0.476 166 A N 0.299 122.946 122.820 -0.288 0.000 2.379 166 A HA 0.435 4.755 4.320 0.000 0.000 0.236 166 A C -0.256 177.130 177.584 -0.329 0.000 1.272 166 A CA 0.177 52.054 52.037 -0.267 0.000 0.886 166 A CB -0.379 18.509 19.000 -0.186 0.000 0.962 166 A HN 0.427 nan 8.150 nan 0.000 0.504 167 D N -1.422 118.681 120.400 -0.496 0.000 10.615 167 D HA -0.182 4.458 4.640 0.000 0.000 0.361 167 D C -0.579 175.535 176.300 -0.309 0.000 3.007 167 D CA 1.258 54.928 54.000 -0.549 0.000 2.426 167 D CB -0.260 40.226 40.800 -0.524 0.000 1.099 167 D HN 0.312 nan 8.370 nan 0.000 1.009 168 L N 0.711 121.854 121.223 -0.133 0.000 2.457 168 L HA 0.248 4.588 4.340 0.000 0.000 0.266 168 L C -1.931 175.045 176.870 0.177 0.000 0.979 168 L CA -1.532 53.333 54.840 0.041 0.000 0.857 168 L CB 2.370 44.488 42.059 0.099 0.000 1.213 168 L HN 0.108 nan 8.230 nan 0.000 0.418 169 P HA 0.005 nan 4.420 nan 0.000 0.241 169 P C 0.714 178.146 177.300 0.220 0.000 1.191 169 P CA 0.561 63.729 63.100 0.114 0.000 0.771 169 P CB 0.541 32.234 31.700 -0.011 0.000 0.929 170 E N -1.766 118.547 120.200 0.189 0.000 2.076 170 E HA -0.151 4.199 4.350 0.000 0.000 0.190 170 E C 1.834 178.604 176.600 0.283 0.000 0.979 170 E CA 0.864 57.375 56.400 0.185 0.000 0.807 170 E CB -0.967 28.800 29.700 0.112 0.000 0.761 170 E HN 0.453 nan 8.360 nan 0.000 0.454 171 H N -1.208 117.987 119.070 0.208 0.000 2.457 171 H HA -0.168 4.388 4.556 0.000 0.000 0.297 171 H C 1.730 177.287 175.328 0.382 0.000 1.092 171 H CA 0.863 57.052 56.048 0.235 0.000 1.309 171 H CB 0.013 29.898 29.762 0.205 0.000 1.382 171 H HN 0.209 nan 8.280 nan 0.000 0.535 172 F N 1.708 121.869 119.950 0.352 0.000 2.084 172 F HA -0.190 4.338 4.527 0.000 0.000 0.296 172 F C 1.983 177.885 175.800 0.169 0.000 1.111 172 F CA 1.709 59.878 58.000 0.282 0.000 1.224 172 F CB -0.390 38.674 39.000 0.106 0.000 0.991 172 F HN 0.177 nan 8.300 nan 0.000 0.471 173 D N 0.431 120.859 120.400 0.047 0.000 2.097 173 D HA -0.200 4.440 4.640 0.000 0.000 0.195 173 D C 2.012 178.303 176.300 -0.015 0.000 0.989 173 D CA 1.793 55.749 54.000 -0.073 0.000 0.827 173 D CB -0.508 40.332 40.800 0.066 0.000 0.966 173 D HN 0.528 nan 8.370 nan 0.000 0.456 174 E N 0.382 120.645 120.200 0.105 0.000 2.085 174 E HA -0.182 4.168 4.350 0.000 0.000 0.194 174 E C 2.137 178.813 176.600 0.127 0.000 0.994 174 E CA 0.497 56.975 56.400 0.129 0.000 0.801 174 E CB -0.057 29.755 29.700 0.187 0.000 0.743 174 E HN 0.113 nan 8.360 nan 0.000 0.453 175 L N 1.259 122.577 121.223 0.159 0.000 2.023 175 L HA -0.107 4.233 4.340 0.000 0.000 0.205 175 L C 2.501 179.348 176.870 -0.037 0.000 1.073 175 L CA 1.704 56.616 54.840 0.120 0.000 0.745 175 L CB -0.430 41.747 42.059 0.195 0.000 0.900 175 L HN -0.074 nan 8.230 nan 0.000 0.435 176 R N -0.427 119.958 120.500 -0.193 0.000 2.103 176 R HA -0.269 4.072 4.340 0.000 0.000 0.242 176 R C 2.196 178.460 176.300 -0.061 0.000 1.142 176 R CA 1.897 57.889 56.100 -0.179 0.000 0.960 176 R CB -0.386 29.716 30.300 -0.330 0.000 0.858 176 R HN 0.476 nan 8.270 nan 0.000 0.439 177 E N 0.160 120.337 120.200 -0.038 0.000 2.049 177 E HA -0.172 4.179 4.350 0.000 0.000 0.198 177 E C 1.672 178.286 176.600 0.023 0.000 1.007 177 E CA 2.624 59.030 56.400 0.010 0.000 0.809 177 E CB -0.504 29.213 29.700 0.028 0.000 0.749 177 E HN 0.392 nan 8.360 nan 0.000 0.450 178 T N 1.184 115.762 114.554 0.039 0.000 2.607 178 T HA -0.165 4.185 4.350 0.000 0.000 0.267 178 T C 1.852 176.576 174.700 0.040 0.000 1.049 178 T CA 1.738 63.876 62.100 0.064 0.000 1.162 178 T CB -0.468 68.468 68.868 0.114 0.000 0.863 178 T HN 0.165 nan 8.240 nan 0.000 0.424 179 L N 0.523 121.741 121.223 -0.009 0.000 2.263 179 L HA -0.032 4.308 4.340 0.000 0.000 0.216 179 L C 1.453 178.302 176.870 -0.035 0.000 1.111 179 L CA 0.857 55.657 54.840 -0.066 0.000 0.773 179 L CB -0.667 41.311 42.059 -0.135 0.000 0.906 179 L HN 0.282 nan 8.230 nan 0.000 0.439 180 L N 1.234 122.452 121.223 -0.009 0.000 2.862 180 L HA 0.150 4.491 4.340 0.000 0.000 0.240 180 L C -0.618 176.258 176.870 0.009 0.000 1.283 180 L CA -0.117 54.723 54.840 -0.001 0.000 1.117 180 L CB -0.779 41.285 42.059 0.008 0.000 1.444 180 L HN 0.320 nan 8.230 nan 0.000 0.456 181 D N -1.933 118.476 120.400 0.015 0.000 2.383 181 D HA 0.174 4.814 4.640 0.000 0.000 0.186 181 D C 0.215 176.537 176.300 0.036 0.000 1.030 181 D CA 0.152 54.166 54.000 0.023 0.000 0.880 181 D CB 0.229 41.043 40.800 0.024 0.000 3.531 181 D HN 0.154 nan 8.370 nan 0.000 0.473 182 G N 3.399 112.220 108.800 0.034 0.000 2.596 182 G HA2 -0.182 3.778 3.960 0.000 0.000 0.304 182 G HA3 -0.182 3.778 3.960 0.000 0.000 0.304 182 G C -0.033 174.905 174.900 0.065 0.000 1.189 182 G CA 2.077 47.203 45.100 0.043 0.000 0.986 182 G HN 2.049 nan 8.290 nan 0.000 0.548 183 D N -0.468 119.979 120.400 0.080 0.000 10.496 183 D HA -0.173 4.467 4.640 0.000 0.000 0.332 183 D C 0.258 176.631 176.300 0.122 0.000 2.867 183 D CA 0.955 55.026 54.000 0.118 0.000 2.479 183 D CB -0.532 40.398 40.800 0.215 0.000 1.069 183 D HN 0.997 nan 8.370 nan 0.000 0.863 184 I N 1.282 121.911 120.570 0.098 0.000 2.938 184 I HA -0.039 4.131 4.170 0.000 0.000 0.285 184 I C 1.689 177.894 176.117 0.146 0.000 1.182 184 I CA 0.505 61.850 61.300 0.075 0.000 1.388 184 I CB -0.583 37.422 38.000 0.008 0.000 1.390 184 I HN 0.789 nan 8.210 nan 0.000 0.600 185 E N 1.741 122.002 120.200 0.101 0.000 2.476 185 E HA -0.214 4.136 4.350 0.000 0.000 0.251 185 E C -0.936 175.733 176.600 0.114 0.000 1.130 185 E CA 0.271 56.739 56.400 0.113 0.000 0.736 185 E CB -0.840 28.952 29.700 0.152 0.000 1.298 185 E HN 0.403 nan 8.360 nan 0.000 0.400 186 L N 0.000 121.272 121.223 0.081 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.864 54.840 0.039 0.000 0.813 186 L CB 0.000 42.078 42.059 0.032 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502