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 1yjw_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 0.000 177.333 177.584 -0.418 0.000 1.274 1 A CA 0.000 51.732 52.037 -0.509 0.000 0.836 1 A CB 0.000 18.543 19.000 -0.761 0.000 0.831 2 T N 0.227 114.435 114.554 -0.578 0.000 2.698 2 T HA 0.414 4.764 4.350 0.000 0.000 0.260 2 T C 1.113 175.779 174.700 -0.058 0.000 1.044 2 T CA 1.667 63.639 62.100 -0.215 0.000 1.149 2 T CB -0.265 68.554 68.868 -0.082 0.000 0.864 2 T HN 1.229 nan 8.240 nan 0.000 0.419 3 G N 0.091 108.912 108.800 0.035 0.000 2.870 3 G HA2 0.496 4.456 3.960 0.000 0.000 0.299 3 G HA3 0.496 4.456 3.960 0.000 0.000 0.299 3 G C -2.303 172.646 174.900 0.082 0.000 1.324 3 G CA -0.809 44.323 45.100 0.053 0.000 0.808 3 G HN -0.071 nan 8.290 nan 0.000 0.535 4 P HA 0.113 nan 4.420 nan 0.000 0.225 4 P C 1.535 178.871 177.300 0.061 0.000 1.156 4 P CA 0.505 63.636 63.100 0.052 0.000 0.787 4 P CB 0.360 32.078 31.700 0.030 0.000 0.802 5 R N -1.787 118.754 120.500 0.069 0.000 2.276 5 R HA 0.045 4.385 4.340 0.000 0.000 0.196 5 R C 0.431 176.763 176.300 0.053 0.000 0.961 5 R CA -0.255 55.873 56.100 0.048 0.000 1.024 5 R CB -0.358 29.962 30.300 0.034 0.000 0.940 5 R HN 0.094 nan 8.270 nan 0.000 0.480 6 Y N 1.609 121.905 120.300 -0.006 0.000 2.683 6 Y HA -0.051 4.499 4.550 0.000 0.000 0.340 6 Y C -0.251 175.644 175.900 -0.009 0.000 1.245 6 Y CA 0.398 58.494 58.100 -0.006 0.000 1.485 6 Y CB 0.538 38.995 38.460 -0.005 0.000 1.328 6 Y HN -0.211 nan 8.280 nan 0.000 0.603 7 K N 4.567 124.591 120.400 -0.627 0.000 2.367 7 K HA 0.474 4.794 4.320 0.000 0.000 0.263 7 K C -2.031 174.394 176.600 -0.291 0.000 1.000 7 K CA -0.510 55.575 56.287 -0.337 0.000 0.891 7 K CB 0.723 33.050 32.500 -0.289 0.000 1.117 7 K HN 0.428 nan 8.250 nan 0.000 0.443 8 V N 7.349 127.259 119.914 -0.006 0.000 2.383 8 V HA 0.342 4.462 4.120 0.000 0.000 0.275 8 V C -1.846 174.254 176.094 0.010 0.000 1.036 8 V CA -1.794 60.563 62.300 0.094 0.000 0.889 8 V CB 0.816 32.728 31.823 0.148 0.000 0.985 8 V HN 0.836 nan 8.190 nan 0.000 0.459 9 P HA 0.043 nan 4.420 nan 0.000 0.269 9 P C 0.143 177.420 177.300 -0.039 0.000 1.205 9 P CA 0.081 63.165 63.100 -0.026 0.000 0.780 9 P CB 0.343 32.045 31.700 0.003 0.000 0.858 10 M N 1.492 121.034 119.600 -0.097 0.000 2.249 10 M HA 0.021 4.501 4.480 0.000 0.000 0.340 10 M C 1.991 178.275 176.300 -0.027 0.000 1.166 10 M CA 0.384 55.612 55.300 -0.120 0.000 1.115 10 M CB 0.239 32.644 32.600 -0.325 0.000 1.606 10 M HN 0.407 nan 8.290 nan 0.000 0.448 11 R N 2.060 122.562 120.500 0.003 0.000 2.136 11 R HA -0.194 4.147 4.340 0.000 0.000 0.242 11 R C 1.580 177.924 176.300 0.073 0.000 1.131 11 R CA 2.112 58.234 56.100 0.038 0.000 0.937 11 R CB -0.075 30.248 30.300 0.038 0.000 0.863 11 R HN 0.613 nan 8.270 nan 0.000 0.435 12 R N -0.184 120.394 120.500 0.130 0.000 2.357 12 R HA -0.106 4.234 4.340 0.000 0.000 0.202 12 R C 1.916 178.332 176.300 0.194 0.000 1.047 12 R CA 0.654 56.855 56.100 0.167 0.000 1.034 12 R CB -0.076 30.352 30.300 0.212 0.000 0.875 12 R HN 0.105 nan 8.270 nan 0.000 0.473 13 R N 0.920 121.515 120.500 0.159 0.000 2.206 13 R HA 0.085 4.425 4.340 0.000 0.000 0.198 13 R C 1.729 178.076 176.300 0.078 0.000 0.986 13 R CA 0.791 56.970 56.100 0.132 0.000 1.029 13 R CB 0.151 30.498 30.300 0.078 0.000 0.966 13 R HN 0.019 nan 8.270 nan 0.000 0.487 14 R N 0.592 121.128 120.500 0.061 0.000 2.066 14 R HA -0.037 4.303 4.340 0.000 0.000 0.232 14 R C 1.609 177.938 176.300 0.048 0.000 1.131 14 R CA 1.801 57.931 56.100 0.050 0.000 0.955 14 R CB -0.297 30.029 30.300 0.044 0.000 0.851 14 R HN 0.352 nan 8.270 nan 0.000 0.432 15 E N 0.852 121.082 120.200 0.050 0.000 2.515 15 E HA -0.000 4.350 4.350 0.000 0.000 0.201 15 E C 0.380 177.003 176.600 0.039 0.000 1.071 15 E CA 0.423 56.847 56.400 0.041 0.000 0.880 15 E CB 0.013 29.736 29.700 0.040 0.000 0.828 15 E HN 0.382 nan 8.360 nan 0.000 0.540 16 A N 1.336 124.186 122.820 0.049 0.000 2.687 16 A HA -0.302 4.018 4.320 0.000 0.000 0.299 16 A C 1.120 178.722 177.584 0.031 0.000 1.497 16 A CA 1.307 53.370 52.037 0.043 0.000 0.751 16 A CB -1.661 17.358 19.000 0.032 0.000 1.048 16 A HN 0.404 nan 8.150 nan 0.000 0.464 17 R N -1.276 119.246 120.500 0.036 0.000 2.225 17 R HA 0.115 4.456 4.340 0.000 0.000 0.194 17 R C -0.059 176.230 176.300 -0.018 0.000 0.949 17 R CA 1.090 57.196 56.100 0.010 0.000 1.088 17 R CB 0.443 30.751 30.300 0.013 0.000 1.106 17 R HN 0.494 nan 8.270 nan 0.000 0.566 18 T N 1.319 115.865 114.554 -0.014 0.000 2.786 18 T HA 0.096 4.446 4.350 0.000 0.000 0.283 18 T C -1.042 173.608 174.700 -0.084 0.000 0.992 18 T CA -0.625 61.392 62.100 -0.138 0.000 0.954 18 T CB 2.071 70.715 68.868 -0.374 0.000 0.934 18 T HN -0.029 nan 8.240 nan 0.000 0.440 19 D N 2.620 122.971 120.400 -0.082 0.000 2.422 19 D HA 0.075 4.715 4.640 0.000 0.000 0.227 19 D C 0.262 176.547 176.300 -0.026 0.000 1.190 19 D CA -0.255 53.756 54.000 0.018 0.000 0.905 19 D CB 0.334 41.146 40.800 0.020 0.000 1.034 19 D HN 0.504 nan 8.370 nan 0.000 0.507 20 Y N 2.161 122.463 120.300 0.003 0.000 2.224 20 Y HA -0.183 4.367 4.550 0.000 0.000 0.289 20 Y C 2.431 178.287 175.900 -0.073 0.000 1.146 20 Y CA 1.076 59.145 58.100 -0.052 0.000 1.182 20 Y CB -0.114 38.283 38.460 -0.104 0.000 0.983 20 Y HN 0.618 nan 8.280 nan 0.000 0.524 21 H N -0.421 118.729 119.070 0.134 0.000 2.387 21 H HA -0.196 4.360 4.556 0.000 0.000 0.299 21 H C 2.127 177.478 175.328 0.038 0.000 1.090 21 H CA 1.850 57.943 56.048 0.075 0.000 1.332 21 H CB -0.118 29.676 29.762 0.054 0.000 1.386 21 H HN 0.462 nan 8.280 nan 0.000 0.516 22 Q N 0.959 120.837 119.800 0.130 0.000 2.172 22 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 22 Q C 2.441 178.448 176.000 0.012 0.000 0.964 22 Q CA 0.688 56.526 55.803 0.058 0.000 0.855 22 Q CB 0.175 28.932 28.738 0.031 0.000 0.918 22 Q HN 0.284 nan 8.270 nan 0.000 0.444 23 R N 0.006 120.488 120.500 -0.030 0.000 2.096 23 R HA -0.165 4.175 4.340 0.000 0.000 0.235 23 R C 2.239 178.522 176.300 -0.028 0.000 1.127 23 R CA 1.141 57.197 56.100 -0.073 0.000 0.968 23 R CB -0.230 29.955 30.300 -0.191 0.000 0.861 23 R HN 0.304 nan 8.270 nan 0.000 0.440 24 L N 1.185 122.410 121.223 0.002 0.000 1.994 24 L HA -0.093 4.247 4.340 0.000 0.000 0.208 24 L C 2.159 179.040 176.870 0.019 0.000 1.071 24 L CA 1.825 56.674 54.840 0.015 0.000 0.745 24 L CB -0.558 41.514 42.059 0.020 0.000 0.892 24 L HN 0.068 nan 8.230 nan 0.000 0.431 25 R N -1.249 119.270 120.500 0.032 0.000 2.127 25 R HA -0.177 4.163 4.340 0.000 0.000 0.238 25 R C 2.070 178.380 176.300 0.017 0.000 1.134 25 R CA 1.357 57.475 56.100 0.029 0.000 0.975 25 R CB -0.465 29.859 30.300 0.040 0.000 0.865 25 R HN 0.279 nan 8.270 nan 0.000 0.447 26 L N 0.349 121.577 121.223 0.009 0.000 2.023 26 L HA -0.072 4.268 4.340 0.000 0.000 0.205 26 L C 1.844 178.713 176.870 -0.002 0.000 1.073 26 L CA 1.605 56.445 54.840 0.001 0.000 0.745 26 L CB -0.459 41.593 42.059 -0.012 0.000 0.900 26 L HN 0.162 nan 8.230 nan 0.000 0.435 27 L N -0.840 120.380 121.223 -0.006 0.000 2.187 27 L HA -0.264 4.077 4.340 0.000 0.000 0.213 27 L C 2.454 179.325 176.870 0.001 0.000 1.100 27 L CA 1.089 55.926 54.840 -0.005 0.000 0.765 27 L CB -0.541 41.515 42.059 -0.005 0.000 0.904 27 L HN 0.279 nan 8.230 nan 0.000 0.437 28 K N 0.014 120.417 120.400 0.005 0.000 2.160 28 K HA -0.198 4.122 4.320 0.000 0.000 0.206 28 K C 2.324 178.927 176.600 0.005 0.000 1.047 28 K CA 1.722 58.013 56.287 0.006 0.000 0.930 28 K CB -0.228 32.278 32.500 0.010 0.000 0.720 28 K HN 0.443 nan 8.250 nan 0.000 0.450 29 S N -0.508 115.195 115.700 0.004 0.000 2.387 29 S HA -0.147 4.323 4.470 0.000 0.000 0.230 29 S C 1.790 176.391 174.600 0.002 0.000 1.035 29 S CA 1.352 59.554 58.200 0.003 0.000 1.014 29 S CB -0.579 62.623 63.200 0.004 0.000 0.836 29 S HN 0.519 nan 8.310 nan 0.000 0.466 30 G N 0.814 109.614 108.800 0.000 0.000 2.217 30 G HA2 -0.242 3.718 3.960 0.000 0.000 0.246 30 G HA3 -0.242 3.718 3.960 0.000 0.000 0.246 30 G C 0.059 174.958 174.900 -0.002 0.000 0.990 30 G CA 0.314 45.414 45.100 -0.001 0.000 0.627 30 G HN 0.668 nan 8.290 nan 0.000 0.522 31 K N 0.878 121.276 120.400 -0.002 0.000 2.109 31 K HA 0.556 4.876 4.320 0.000 0.000 0.243 31 K C -2.430 174.166 176.600 -0.006 0.000 1.006 31 K CA -1.885 54.400 56.287 -0.003 0.000 0.917 31 K CB 0.767 33.267 32.500 -0.001 0.000 1.081 31 K HN 0.020 nan 8.250 nan 0.000 0.468 32 P HA 0.132 nan 4.420 nan 0.000 0.272 32 P C -0.984 176.308 177.300 -0.014 0.000 1.230 32 P CA -0.246 62.846 63.100 -0.012 0.000 0.788 32 P CB 0.590 32.281 31.700 -0.014 0.000 0.949 33 R N 1.080 121.568 120.500 -0.018 0.000 2.346 33 R HA 0.430 4.770 4.340 0.000 0.000 0.311 33 R C -0.622 175.663 176.300 -0.025 0.000 0.983 33 R CA -0.951 55.137 56.100 -0.021 0.000 0.880 33 R CB 0.647 30.930 30.300 -0.027 0.000 1.100 33 R HN 0.338 nan 8.270 nan 0.000 0.453 34 L N 4.699 125.908 121.223 -0.023 0.000 2.315 34 L HA 0.205 4.545 4.340 0.000 0.000 0.278 34 L C -0.801 176.048 176.870 -0.036 0.000 1.088 34 L CA -0.317 54.505 54.840 -0.031 0.000 0.899 34 L CB 1.088 43.131 42.059 -0.027 0.000 1.277 34 L HN 0.326 nan 8.230 nan 0.000 0.431 35 V N 5.278 125.166 119.914 -0.044 0.000 2.421 35 V HA 0.377 4.497 4.120 0.000 0.000 0.271 35 V C 0.891 176.948 176.094 -0.061 0.000 1.031 35 V CA 0.090 62.360 62.300 -0.051 0.000 1.032 35 V CB 0.124 31.916 31.823 -0.052 0.000 1.009 35 V HN 0.870 nan 8.190 nan 0.000 0.477 36 A N 7.711 130.492 122.820 -0.064 0.000 2.249 36 A HA 0.832 5.152 4.320 0.000 0.000 0.314 36 A C -0.014 177.520 177.584 -0.083 0.000 1.290 36 A CA -0.685 51.306 52.037 -0.076 0.000 0.893 36 A CB 0.467 19.420 19.000 -0.078 0.000 1.165 36 A HN 0.675 nan 8.150 nan 0.000 0.530 37 R N 1.723 122.170 120.500 -0.088 0.000 2.771 37 R HA 0.587 4.927 4.340 0.000 0.000 0.274 37 R C -1.023 175.226 176.300 -0.085 0.000 0.987 37 R CA -0.557 55.494 56.100 -0.083 0.000 0.908 37 R CB 2.304 32.559 30.300 -0.076 0.000 1.213 37 R HN 0.823 nan 8.270 nan 0.000 0.468 38 K N 0.012 120.372 120.400 -0.066 0.000 2.400 38 K HA 0.586 4.906 4.320 0.000 0.000 0.246 38 K C -0.599 175.984 176.600 -0.027 0.000 0.995 38 K CA -0.698 55.559 56.287 -0.050 0.000 0.840 38 K CB 2.416 34.889 32.500 -0.045 0.000 1.293 38 K HN 0.469 nan 8.250 nan 0.000 0.445 39 S N -0.196 115.501 115.700 -0.005 0.000 2.595 39 S HA 0.236 4.706 4.470 0.000 0.000 0.281 39 S C 0.316 174.915 174.600 -0.001 0.000 1.117 39 S CA -0.749 57.462 58.200 0.018 0.000 0.873 39 S CB 1.140 64.388 63.200 0.080 0.000 1.108 39 S HN 0.654 nan 8.310 nan 0.000 0.477 40 N N 1.882 120.577 118.700 -0.008 0.000 2.132 40 N HA -0.095 4.645 4.740 0.000 0.000 0.191 40 N C 0.981 176.453 175.510 -0.064 0.000 1.015 40 N CA 1.456 54.489 53.050 -0.028 0.000 0.864 40 N CB -0.099 38.375 38.487 -0.022 0.000 1.006 40 N HN 0.588 nan 8.380 nan 0.000 0.430 41 K N -1.224 119.107 120.400 -0.115 0.000 2.370 41 K HA 0.125 4.445 4.320 0.000 0.000 0.194 41 K C 0.244 176.591 176.600 -0.421 0.000 1.070 41 K CA 0.206 56.321 56.287 -0.288 0.000 0.998 41 K CB 0.672 32.922 32.500 -0.417 0.000 0.911 41 K HN 0.196 nan 8.250 nan 0.000 0.533 42 H N -0.719 118.377 119.070 0.044 0.000 2.869 42 H HA 0.469 5.026 4.556 0.000 0.000 0.342 42 H C -0.963 174.327 175.328 -0.063 0.000 1.250 42 H CA -0.831 55.237 56.048 0.034 0.000 1.217 42 H CB 2.002 31.860 29.762 0.161 0.000 1.917 42 H HN -0.326 nan 8.280 nan 0.000 0.586 43 V N 1.369 121.299 119.914 0.028 0.000 2.610 43 V HA 0.252 4.372 4.120 0.000 0.000 0.298 43 V C -0.337 175.625 176.094 -0.221 0.000 1.067 43 V CA -0.668 61.579 62.300 -0.089 0.000 0.894 43 V CB 2.497 34.294 31.823 -0.043 0.000 1.015 43 V HN 0.623 nan 8.190 nan 0.000 0.432 44 R N 3.868 124.216 120.500 -0.253 0.000 2.664 44 R HA 0.896 5.236 4.340 0.000 0.000 0.286 44 R C -0.689 175.521 176.300 -0.149 0.000 0.967 44 R CA -0.186 55.754 56.100 -0.267 0.000 0.933 44 R CB 1.950 32.064 30.300 -0.311 0.000 1.146 44 R HN 0.822 nan 8.270 nan 0.000 0.468 45 A N 4.041 126.789 122.820 -0.120 0.000 2.385 45 A HA 0.389 4.709 4.320 0.000 0.000 0.290 45 A C -1.352 176.188 177.584 -0.072 0.000 1.094 45 A CA -0.732 51.250 52.037 -0.092 0.000 0.729 45 A CB 1.456 20.398 19.000 -0.096 0.000 1.194 45 A HN 0.766 nan 8.150 nan 0.000 0.442 46 Q N 1.475 121.239 119.800 -0.061 0.000 2.377 46 Q HA 0.628 4.968 4.340 0.000 0.000 0.271 46 Q C -1.248 174.726 176.000 -0.043 0.000 1.077 46 Q CA -0.671 55.104 55.803 -0.047 0.000 0.820 46 Q CB 2.822 31.535 28.738 -0.041 0.000 1.347 46 Q HN 0.683 nan 8.270 nan 0.000 0.444 47 L N 2.606 123.807 121.223 -0.036 0.000 2.295 47 L HA 0.485 4.826 4.340 0.000 0.000 0.281 47 L C -1.062 175.792 176.870 -0.026 0.000 1.018 47 L CA -0.804 54.017 54.840 -0.032 0.000 0.841 47 L CB 1.337 43.377 42.059 -0.032 0.000 1.218 47 L HN 0.365 nan 8.230 nan 0.000 0.424 48 V N 1.962 121.860 119.914 -0.026 0.000 2.459 48 V HA 0.410 4.530 4.120 0.000 0.000 0.295 48 V C 0.278 176.361 176.094 -0.020 0.000 1.029 48 V CA -0.482 61.804 62.300 -0.023 0.000 0.874 48 V CB 1.816 33.623 31.823 -0.027 0.000 0.985 48 V HN 0.672 nan 8.190 nan 0.000 0.438 49 T N 4.126 118.671 114.554 -0.016 0.000 2.943 49 T HA 0.625 4.975 4.350 0.000 0.000 0.284 49 T C -0.451 174.242 174.700 -0.011 0.000 1.015 49 T CA -0.438 61.655 62.100 -0.013 0.000 1.042 49 T CB 1.147 70.009 68.868 -0.010 0.000 1.055 49 T HN 0.399 nan 8.240 nan 0.000 0.500 50 L N 2.695 123.912 121.223 -0.009 0.000 2.452 50 L HA 0.675 5.015 4.340 0.000 0.000 0.267 50 L C 0.678 177.545 176.870 -0.004 0.000 1.188 50 L CA 0.745 55.581 54.840 -0.007 0.000 0.821 50 L CB 0.778 42.835 42.059 -0.005 0.000 1.102 50 L HN 0.850 nan 8.230 nan 0.000 0.470 51 G N 2.238 111.038 108.800 -0.001 0.000 2.704 51 G HA2 0.485 4.445 3.960 0.000 0.000 0.293 51 G HA3 0.485 4.445 3.960 0.000 0.000 0.293 51 G C -2.360 172.542 174.900 0.003 0.000 1.421 51 G CA -0.647 44.453 45.100 0.000 0.000 0.870 51 G HN 0.455 nan 8.290 nan 0.000 0.492 52 P HA -0.121 nan 4.420 nan 0.000 0.218 52 P C 0.931 178.235 177.300 0.006 0.000 1.152 52 P CA 1.294 64.397 63.100 0.004 0.000 0.857 52 P CB 0.311 32.012 31.700 0.003 0.000 0.787 53 N N -2.048 116.655 118.700 0.006 0.000 2.170 53 N HA 0.295 5.035 4.740 0.000 0.000 0.222 53 N C 0.686 176.202 175.510 0.010 0.000 1.218 53 N CA 0.577 53.632 53.050 0.008 0.000 0.889 53 N CB 1.790 40.281 38.487 0.006 0.000 1.083 53 N HN 0.157 nan 8.380 nan 0.000 0.520 54 G N 0.392 109.197 108.800 0.009 0.000 2.361 54 G HA2 -0.048 3.912 3.960 0.000 0.000 0.305 54 G HA3 -0.048 3.912 3.960 0.000 0.000 0.305 54 G C -2.008 172.893 174.900 0.001 0.000 1.367 54 G CA -0.861 44.244 45.100 0.008 0.000 0.951 54 G HN -0.087 nan 8.290 nan 0.000 0.615 55 D N 0.466 120.864 120.400 -0.004 0.000 2.382 55 D HA 0.350 4.990 4.640 0.000 0.000 0.240 55 D C -0.463 175.832 176.300 -0.008 0.000 1.146 55 D CA 0.444 54.438 54.000 -0.009 0.000 0.897 55 D CB 1.068 41.858 40.800 -0.018 0.000 1.197 55 D HN 0.270 nan 8.370 nan 0.000 0.432 56 D N 0.527 120.921 120.400 -0.009 0.000 2.278 56 D HA 0.216 4.856 4.640 0.000 0.000 0.245 56 D C -0.452 175.842 176.300 -0.011 0.000 1.052 56 D CA -0.226 53.769 54.000 -0.008 0.000 0.834 56 D CB 1.555 42.352 40.800 -0.006 0.000 1.194 56 D HN 0.044 nan 8.370 nan 0.000 0.481 57 T N 2.975 117.523 114.554 -0.010 0.000 2.733 57 T HA 0.182 4.532 4.350 0.000 0.000 0.294 57 T C 1.441 176.135 174.700 -0.011 0.000 0.956 57 T CA -0.394 61.698 62.100 -0.013 0.000 0.987 57 T CB 0.936 69.796 68.868 -0.012 0.000 0.920 57 T HN 0.097 nan 8.240 nan 0.000 0.470 58 L N 2.485 123.700 121.223 -0.013 0.000 2.307 58 L HA 0.487 4.828 4.340 0.000 0.000 0.211 58 L C 1.170 178.033 176.870 -0.012 0.000 1.099 58 L CA 0.548 55.381 54.840 -0.011 0.000 0.816 58 L CB -0.189 41.863 42.059 -0.012 0.000 0.952 58 L HN 0.721 nan 8.230 nan 0.000 0.455 59 A N -1.364 121.446 122.820 -0.017 0.000 2.547 59 A HA 0.737 5.057 4.320 0.000 0.000 0.297 59 A C -0.451 177.119 177.584 -0.024 0.000 1.056 59 A CA -0.042 51.983 52.037 -0.019 0.000 0.688 59 A CB 1.280 20.265 19.000 -0.025 0.000 1.282 59 A HN 0.024 nan 8.150 nan 0.000 0.400 60 S N 0.205 115.893 115.700 -0.020 0.000 2.732 60 S HA 0.997 5.467 4.470 0.000 0.000 0.293 60 S C -0.507 174.079 174.600 -0.024 0.000 1.159 60 S CA -0.263 57.923 58.200 -0.023 0.000 0.847 60 S CB 1.798 64.993 63.200 -0.008 0.000 1.169 60 S HN 2.574 nan 8.310 nan 0.000 0.501 61 A N 0.943 123.747 122.820 -0.025 0.000 2.530 61 A HA 0.604 4.924 4.320 0.000 0.000 0.297 61 A C -1.593 175.987 177.584 -0.008 0.000 1.059 61 A CA -0.510 51.513 52.037 -0.022 0.000 0.782 61 A CB 0.794 19.752 19.000 -0.070 0.000 1.301 61 A HN 0.929 nan 8.150 nan 0.000 0.394 62 H N 2.153 121.181 119.070 -0.071 0.000 2.495 62 H HA 0.468 5.024 4.556 0.000 0.000 0.348 62 H C 1.474 176.746 175.328 -0.093 0.000 1.113 62 H CA 0.335 56.330 56.048 -0.089 0.000 1.195 62 H CB 2.273 31.966 29.762 -0.115 0.000 1.521 62 H HN 0.841 nan 8.280 nan 0.000 0.509 63 S N 2.482 118.272 115.700 0.150 0.000 2.402 63 S HA -0.251 4.219 4.470 0.000 0.000 0.233 63 S C 2.050 176.763 174.600 0.187 0.000 1.030 63 S CA 1.596 59.879 58.200 0.138 0.000 1.003 63 S CB -0.379 62.941 63.200 0.201 0.000 0.813 63 S HN 0.669 nan 8.310 nan 0.000 0.477 64 S N 3.760 119.555 115.700 0.157 0.000 2.349 64 S HA -0.225 4.245 4.470 0.000 0.000 0.216 64 S C 1.642 176.248 174.600 0.012 0.000 1.033 64 S CA 1.227 59.383 58.200 -0.074 0.000 1.021 64 S CB -1.336 61.518 63.200 -0.577 0.000 0.968 64 S HN 0.797 nan 8.310 nan 0.000 0.426 65 D N 1.222 121.608 120.400 -0.023 0.000 2.389 65 D HA -0.053 4.587 4.640 0.000 0.000 0.250 65 D C 1.477 177.872 176.300 0.157 0.000 1.136 65 D CA 0.149 54.183 54.000 0.057 0.000 0.945 65 D CB -0.165 40.665 40.800 0.051 0.000 0.890 65 D HN 0.398 nan 8.370 nan 0.000 0.525 66 L N 0.813 122.112 121.223 0.127 0.000 2.162 66 L HA 0.169 4.509 4.340 0.000 0.000 0.205 66 L C 2.486 179.523 176.870 0.279 0.000 1.086 66 L CA 1.181 56.089 54.840 0.112 0.000 0.778 66 L CB -0.647 41.337 42.059 -0.124 0.000 0.928 66 L HN 0.093 nan 8.230 nan 0.000 0.446 67 A N -0.676 122.320 122.820 0.294 0.000 1.978 67 A HA -0.294 4.026 4.320 0.000 0.000 0.220 67 A C 2.221 179.946 177.584 0.235 0.000 1.170 67 A CA 1.744 53.975 52.037 0.322 0.000 0.636 67 A CB -0.770 18.367 19.000 0.229 0.000 0.810 67 A HN 0.604 nan 8.150 nan 0.000 0.448 68 E N -1.706 118.598 120.200 0.172 0.000 2.393 68 E HA -0.227 4.123 4.350 0.000 0.000 0.201 68 E C 0.494 177.002 176.600 -0.153 0.000 1.025 68 E CA 1.230 57.629 56.400 -0.002 0.000 0.856 68 E CB -0.159 29.507 29.700 -0.057 0.000 0.771 68 E HN 0.810 nan 8.360 nan 0.000 0.526 69 Y N -1.694 118.670 120.300 0.106 0.000 2.531 69 Y HA 0.350 4.900 4.550 0.000 0.000 0.249 69 Y C 1.208 177.205 175.900 0.162 0.000 1.168 69 Y CA 0.234 58.398 58.100 0.107 0.000 1.226 69 Y CB 1.771 40.279 38.460 0.081 0.000 1.177 69 Y HN 0.140 nan 8.280 nan 0.000 0.527 70 G N -1.594 107.397 108.800 0.319 0.000 2.198 70 G HA2 -0.214 3.747 3.960 0.000 0.000 0.156 70 G HA3 -0.214 3.747 3.960 0.000 0.000 0.156 70 G C -0.235 174.967 174.900 0.503 0.000 1.012 70 G CA -0.733 44.575 45.100 0.346 0.000 0.692 70 G HN 0.276 nan 8.290 nan 0.000 0.492 71 W N 1.576 122.977 121.300 0.167 0.000 2.311 71 W HA 0.583 5.243 4.660 0.000 0.000 0.310 71 W C 0.507 177.062 176.519 0.060 0.000 1.274 71 W CA 0.196 57.547 57.345 0.010 0.000 1.215 71 W CB 0.971 30.410 29.460 -0.036 0.000 1.227 71 W HN 0.245 nan 8.180 nan 0.000 0.523 72 E N 3.815 123.821 120.200 -0.324 0.000 2.758 72 E HA 0.280 4.630 4.350 0.000 0.000 0.215 72 E C -0.305 175.760 176.600 -0.892 0.000 0.985 72 E CA -0.015 56.240 56.400 -0.241 0.000 1.102 72 E CB 0.453 30.243 29.700 0.150 0.000 1.042 72 E HN 0.370 nan 8.360 nan 0.000 0.480 73 A N 0.983 122.915 122.820 -1.480 0.000 2.373 73 A HA 0.725 5.045 4.320 0.000 0.000 0.291 73 A C -2.509 174.758 177.584 -0.528 0.000 1.171 73 A CA -1.370 49.804 52.037 -1.439 0.000 0.922 73 A CB 0.368 18.372 19.000 -1.661 0.000 1.400 73 A HN 0.025 nan 8.150 nan 0.000 0.474 74 P HA 0.127 nan 4.420 nan 0.000 0.276 74 P C 0.525 177.963 177.300 0.230 0.000 1.264 74 P CA 1.190 64.257 63.100 -0.055 0.000 0.815 74 P CB 0.298 31.938 31.700 -0.099 0.000 1.121 75 T N -6.062 108.579 114.554 0.144 0.000 3.328 75 T HA 0.337 4.687 4.350 0.000 0.000 0.305 75 T C 0.738 175.497 174.700 0.098 0.000 0.939 75 T CA -0.027 62.195 62.100 0.204 0.000 0.950 75 T CB -0.655 68.388 68.868 0.293 0.000 1.182 75 T HN 0.443 nan 8.240 nan 0.000 0.545 76 G N 2.054 110.881 108.800 0.045 0.000 4.547 76 G HA2 0.491 4.451 3.960 0.000 0.000 0.301 76 G HA3 0.491 4.451 3.960 0.000 0.000 0.301 76 G C -0.376 174.555 174.900 0.052 0.000 1.240 76 G CA -0.739 44.373 45.100 0.020 0.000 0.970 76 G HN 0.639 nan 8.290 nan 0.000 0.574 77 N N -1.588 117.168 118.700 0.095 0.000 2.761 77 N HA 0.470 5.210 4.740 0.000 0.000 0.283 77 N C 1.329 176.908 175.510 0.116 0.000 1.377 77 N CA -1.048 52.076 53.050 0.124 0.000 0.791 77 N CB 0.783 39.371 38.487 0.168 0.000 1.540 77 N HN -0.241 nan 8.380 nan 0.000 0.539 78 M N -0.689 118.991 119.600 0.133 0.000 2.115 78 M HA -0.050 4.430 4.480 0.000 0.000 0.258 78 M C -0.843 175.494 176.300 0.062 0.000 1.071 78 M CA 2.031 57.376 55.300 0.075 0.000 1.100 78 M CB -2.542 30.065 32.600 0.012 0.000 1.292 78 M HN 0.494 nan 8.290 nan 0.000 0.415 79 P HA -0.138 nan 4.420 nan 0.000 0.216 79 P C 1.940 179.310 177.300 0.118 0.000 1.154 79 P CA 1.843 64.928 63.100 -0.025 0.000 0.865 79 P CB -0.140 31.605 31.700 0.074 0.000 0.789 80 S N -1.045 114.683 115.700 0.048 0.000 2.351 80 S HA -0.229 4.241 4.470 0.000 0.000 0.220 80 S C 1.976 176.531 174.600 -0.074 0.000 1.035 80 S CA 1.707 59.823 58.200 -0.139 0.000 1.031 80 S CB -1.207 62.009 63.200 0.027 0.000 0.928 80 S HN 0.089 nan 8.310 nan 0.000 0.433 81 A N 0.593 123.425 122.820 0.019 0.000 1.859 81 A HA -0.159 4.161 4.320 0.000 0.000 0.217 81 A C 2.035 179.648 177.584 0.049 0.000 1.198 81 A CA 2.114 54.162 52.037 0.019 0.000 0.629 81 A CB -1.644 17.378 19.000 0.036 0.000 0.830 81 A HN 0.805 nan 8.150 nan 0.000 0.446 82 Y N 0.584 120.912 120.300 0.046 0.000 2.069 82 Y HA -0.291 4.259 4.550 0.000 0.000 0.278 82 Y C 2.038 177.981 175.900 0.071 0.000 1.175 82 Y CA 2.308 60.481 58.100 0.122 0.000 1.134 82 Y CB -0.399 38.230 38.460 0.283 0.000 0.965 82 Y HN 0.243 nan 8.280 nan 0.000 0.498 83 L N -0.797 120.585 121.223 0.266 0.000 2.046 83 L HA -0.249 4.091 4.340 0.000 0.000 0.208 83 L C 2.366 179.139 176.870 -0.161 0.000 1.077 83 L CA 1.866 56.721 54.840 0.024 0.000 0.747 83 L CB -0.975 40.996 42.059 -0.146 0.000 0.896 83 L HN 0.245 nan 8.230 nan 0.000 0.432 84 T N -0.410 114.050 114.554 -0.157 0.000 2.833 84 T HA -0.123 4.227 4.350 0.000 0.000 0.269 84 T C 1.833 176.437 174.700 -0.160 0.000 1.054 84 T CA 1.262 63.270 62.100 -0.153 0.000 1.135 84 T CB -0.491 68.305 68.868 -0.119 0.000 0.869 84 T HN 0.579 nan 8.240 nan 0.000 0.466 85 G N 1.483 110.171 108.800 -0.187 0.000 2.414 85 G HA2 -0.107 3.854 3.960 0.000 0.000 0.215 85 G HA3 -0.107 3.854 3.960 0.000 0.000 0.215 85 G C 1.488 176.241 174.900 -0.245 0.000 1.188 85 G CA 0.589 45.563 45.100 -0.210 0.000 0.783 85 G HN 0.412 nan 8.290 nan 0.000 0.537 86 L N 0.291 121.311 121.223 -0.338 0.000 2.042 86 L HA 0.006 4.346 4.340 0.000 0.000 0.210 86 L C 2.498 179.251 176.870 -0.195 0.000 1.076 86 L CA 1.578 56.250 54.840 -0.281 0.000 0.749 86 L CB -0.620 41.278 42.059 -0.268 0.000 0.893 86 L HN 0.206 nan 8.230 nan 0.000 0.432 87 L N 0.052 121.153 121.223 -0.203 0.000 1.976 87 L HA -0.080 4.260 4.340 0.000 0.000 0.209 87 L C 2.577 179.355 176.870 -0.153 0.000 1.071 87 L CA 2.291 57.005 54.840 -0.209 0.000 0.746 87 L CB -1.490 40.424 42.059 -0.241 0.000 0.890 87 L HN 0.280 nan 8.230 nan 0.000 0.432 88 A N -0.301 122.439 122.820 -0.134 0.000 1.884 88 A HA -0.204 4.116 4.320 0.000 0.000 0.219 88 A C 2.374 179.902 177.584 -0.093 0.000 1.197 88 A CA 2.196 54.174 52.037 -0.100 0.000 0.637 88 A CB -1.796 17.146 19.000 -0.097 0.000 0.827 88 A HN 0.600 nan 8.150 nan 0.000 0.450 89 G N -0.284 108.449 108.800 -0.111 0.000 2.476 89 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 89 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 89 G C 1.571 176.423 174.900 -0.080 0.000 1.164 89 G CA 1.195 46.236 45.100 -0.097 0.000 0.768 89 G HN 0.468 nan 8.290 nan 0.000 0.560 90 L N -0.354 120.816 121.223 -0.089 0.000 2.012 90 L HA -0.095 4.245 4.340 0.000 0.000 0.210 90 L C 3.160 179.999 176.870 -0.053 0.000 1.073 90 L CA 1.409 56.207 54.840 -0.070 0.000 0.748 90 L CB -0.423 41.585 42.059 -0.085 0.000 0.891 90 L HN 0.129 nan 8.230 nan 0.000 0.431 91 R N -0.104 120.362 120.500 -0.056 0.000 2.091 91 R HA -0.167 4.173 4.340 0.000 0.000 0.238 91 R C 2.476 178.758 176.300 -0.030 0.000 1.136 91 R CA 1.375 57.454 56.100 -0.034 0.000 0.959 91 R CB -0.615 29.666 30.300 -0.032 0.000 0.856 91 R HN 0.400 nan 8.270 nan 0.000 0.437 92 A N 1.148 123.944 122.820 -0.039 0.000 1.859 92 A HA -0.262 4.058 4.320 0.000 0.000 0.217 92 A C 2.082 179.649 177.584 -0.028 0.000 1.198 92 A CA 1.456 53.473 52.037 -0.034 0.000 0.629 92 A CB -0.601 18.373 19.000 -0.042 0.000 0.830 92 A HN 0.270 nan 8.150 nan 0.000 0.446 93 Q N -0.746 119.035 119.800 -0.032 0.000 2.096 93 Q HA -0.232 4.108 4.340 0.000 0.000 0.208 93 Q C 1.973 177.962 176.000 -0.018 0.000 0.993 93 Q CA 1.760 57.547 55.803 -0.026 0.000 0.862 93 Q CB -0.448 28.272 28.738 -0.029 0.000 0.915 93 Q HN 0.656 nan 8.270 nan 0.000 0.416 94 E N -0.027 120.163 120.200 -0.017 0.000 2.160 94 E HA -0.120 4.230 4.350 0.000 0.000 0.195 94 E C 1.574 178.170 176.600 -0.008 0.000 0.991 94 E CA 1.014 57.408 56.400 -0.009 0.000 0.810 94 E CB -0.084 29.613 29.700 -0.006 0.000 0.742 94 E HN 0.334 nan 8.360 nan 0.000 0.466 95 A N -0.610 122.204 122.820 -0.010 0.000 2.238 95 A HA 0.266 4.586 4.320 0.000 0.000 0.208 95 A C 1.699 179.277 177.584 -0.009 0.000 1.177 95 A CA 1.230 53.262 52.037 -0.009 0.000 0.804 95 A CB -0.031 18.963 19.000 -0.010 0.000 0.823 95 A HN 0.298 nan 8.150 nan 0.000 0.482 96 G N -1.802 106.992 108.800 -0.010 0.000 2.232 96 G HA2 -0.213 3.747 3.960 0.000 0.000 0.226 96 G HA3 -0.213 3.747 3.960 0.000 0.000 0.226 96 G C 0.275 175.168 174.900 -0.011 0.000 0.996 96 G CA -0.040 45.054 45.100 -0.009 0.000 0.626 96 G HN 0.758 nan 8.290 nan 0.000 0.509 97 V N 1.638 121.544 119.914 -0.014 0.000 2.599 97 V HA 0.248 4.368 4.120 0.000 0.000 0.300 97 V C 1.282 177.365 176.094 -0.017 0.000 1.034 97 V CA 1.486 63.777 62.300 -0.016 0.000 1.115 97 V CB 1.205 33.016 31.823 -0.020 0.000 0.934 97 V HN 0.533 nan 8.190 nan 0.000 0.485 98 E N 2.945 123.136 120.200 -0.015 0.000 2.406 98 E HA 0.144 4.495 4.350 0.000 0.000 0.204 98 E C 0.274 176.866 176.600 -0.014 0.000 0.820 98 E CA 0.053 56.444 56.400 -0.015 0.000 1.136 98 E CB 0.954 30.648 29.700 -0.011 0.000 1.129 98 E HN 0.926 nan 8.360 nan 0.000 0.530 99 E N 0.697 120.890 120.200 -0.011 0.000 2.369 99 E HA 0.782 5.132 4.350 0.000 0.000 0.270 99 E C -1.051 175.545 176.600 -0.007 0.000 0.909 99 E CA -1.106 55.290 56.400 -0.007 0.000 0.775 99 E CB 2.688 32.388 29.700 -0.000 0.000 1.270 99 E HN 0.034 nan 8.360 nan 0.000 0.445 100 A N 0.716 123.534 122.820 -0.003 0.000 2.564 100 A HA 0.598 4.918 4.320 0.000 0.000 0.291 100 A C -1.486 176.102 177.584 0.007 0.000 1.102 100 A CA -0.673 51.362 52.037 -0.004 0.000 0.660 100 A CB 1.393 20.385 19.000 -0.013 0.000 1.283 100 A HN 0.466 nan 8.150 nan 0.000 0.430 101 V N 0.056 119.973 119.914 0.005 0.000 2.604 101 V HA 0.581 4.701 4.120 0.000 0.000 0.305 101 V C -0.316 175.788 176.094 0.015 0.000 1.043 101 V CA -0.637 61.673 62.300 0.016 0.000 0.888 101 V CB 1.342 33.172 31.823 0.011 0.000 0.995 101 V HN 0.953 nan 8.190 nan 0.000 0.429 102 L N 3.701 124.944 121.223 0.035 0.000 2.530 102 L HA 0.332 4.672 4.340 0.000 0.000 0.273 102 L C 0.109 176.992 176.870 0.021 0.000 1.141 102 L CA 0.776 55.639 54.840 0.037 0.000 0.905 102 L CB -0.026 42.087 42.059 0.090 0.000 1.202 102 L HN 0.806 nan 8.230 nan 0.000 0.473 103 D N 5.755 126.151 120.400 -0.006 0.000 2.443 103 D HA 0.109 4.749 4.640 0.000 0.000 0.221 103 D C 0.711 176.988 176.300 -0.039 0.000 1.097 103 D CA -0.328 53.658 54.000 -0.023 0.000 0.865 103 D CB 0.675 41.454 40.800 -0.035 0.000 1.034 103 D HN 0.670 nan 8.370 nan 0.000 0.511 104 I N 1.342 121.886 120.570 -0.043 0.000 3.858 104 I HA 0.369 4.539 4.170 0.000 0.000 0.325 104 I C 1.101 177.173 176.117 -0.074 0.000 1.403 104 I CA -0.404 60.850 61.300 -0.076 0.000 1.169 104 I CB -0.092 37.836 38.000 -0.120 0.000 1.077 104 I HN 0.391 nan 8.210 nan 0.000 0.403 105 G N 2.691 111.454 108.800 -0.061 0.000 2.661 105 G HA2 -0.353 3.607 3.960 0.000 0.000 0.327 105 G HA3 -0.353 3.607 3.960 0.000 0.000 0.327 105 G C 0.420 175.289 174.900 -0.050 0.000 1.320 105 G CA 0.784 45.848 45.100 -0.060 0.000 0.997 105 G HN 0.446 nan 8.290 nan 0.000 0.543 106 L N 1.511 122.706 121.223 -0.046 0.000 2.629 106 L HA 0.219 4.559 4.340 0.000 0.000 0.230 106 L C 1.126 177.971 176.870 -0.042 0.000 1.151 106 L CA -0.212 54.608 54.840 -0.034 0.000 0.924 106 L CB -0.543 41.503 42.059 -0.022 0.000 1.137 106 L HN 0.345 nan 8.230 nan 0.000 0.457 107 N N -0.905 117.757 118.700 -0.062 0.000 2.347 107 N HA 0.166 4.906 4.740 0.000 0.000 0.253 107 N C -0.213 175.246 175.510 -0.085 0.000 1.274 107 N CA 0.022 53.024 53.050 -0.081 0.000 0.941 107 N CB 0.626 39.044 38.487 -0.116 0.000 1.200 107 N HN -0.096 nan 8.380 nan 0.000 0.514 108 S N 0.487 116.129 115.700 -0.096 0.000 2.509 108 S HA 0.355 4.825 4.470 0.000 0.000 0.297 108 S C -2.297 172.221 174.600 -0.137 0.000 1.118 108 S CA -1.026 57.126 58.200 -0.079 0.000 1.074 108 S CB 1.574 64.747 63.200 -0.045 0.000 1.038 108 S HN 0.401 nan 8.310 nan 0.000 0.498 109 P HA 0.126 nan 4.420 nan 0.000 0.261 109 P C -0.494 176.913 177.300 0.179 0.000 1.650 109 P CA -0.028 63.069 63.100 -0.005 0.000 0.846 109 P CB -0.808 31.018 31.700 0.211 0.000 1.758 110 T N 2.440 117.015 114.554 0.036 0.000 2.888 110 T HA 0.134 4.484 4.350 0.000 0.000 0.301 110 T C -2.191 172.694 174.700 0.309 0.000 1.001 110 T CA -0.912 61.262 62.100 0.123 0.000 1.147 110 T CB -0.155 68.732 68.868 0.031 0.000 0.931 110 T HN 0.043 nan 8.240 nan 0.000 0.541 111 P HA 0.153 nan 4.420 nan 0.000 0.265 111 P C 1.000 178.430 177.300 0.217 0.000 1.187 111 P CA 0.654 63.898 63.100 0.239 0.000 0.766 111 P CB 0.238 31.994 31.700 0.093 0.000 0.820 112 G N 1.434 110.380 108.800 0.243 0.000 2.187 112 G HA2 -0.265 3.695 3.960 0.000 0.000 0.261 112 G HA3 -0.265 3.695 3.960 0.000 0.000 0.261 112 G C 0.472 175.455 174.900 0.139 0.000 1.000 112 G CA 0.227 45.422 45.100 0.159 0.000 0.718 112 G HN 0.562 nan 8.290 nan 0.000 0.519 113 S N -0.898 114.919 115.700 0.196 0.000 2.624 113 S HA 0.369 4.839 4.470 0.000 0.000 0.263 113 S C 1.655 176.256 174.600 0.002 0.000 1.287 113 S CA 0.126 58.329 58.200 0.005 0.000 0.990 113 S CB 1.099 64.193 63.200 -0.177 0.000 0.950 113 S HN 0.411 nan 8.310 nan 0.000 0.561 114 K N 0.733 121.105 120.400 -0.046 0.000 2.097 114 K HA -0.101 4.219 4.320 0.000 0.000 0.205 114 K C 2.061 178.637 176.600 -0.040 0.000 1.050 114 K CA 1.353 57.629 56.287 -0.019 0.000 0.938 114 K CB -0.552 31.933 32.500 -0.025 0.000 0.718 114 K HN 0.574 nan 8.250 nan 0.000 0.442 115 V N -1.084 118.743 119.914 -0.146 0.000 2.343 115 V HA -0.232 3.888 4.120 0.000 0.000 0.247 115 V C 1.951 178.015 176.094 -0.050 0.000 1.051 115 V CA 1.508 63.710 62.300 -0.163 0.000 1.036 115 V CB -1.072 30.575 31.823 -0.293 0.000 0.654 115 V HN 0.165 nan 8.190 nan 0.000 0.451 116 F N 1.170 121.124 119.950 0.007 0.000 2.234 116 F HA 0.047 4.574 4.527 0.000 0.000 0.299 116 F C 2.752 178.572 175.800 0.033 0.000 1.087 116 F CA 0.936 58.948 58.000 0.019 0.000 1.340 116 F CB -0.379 38.638 39.000 0.029 0.000 1.031 116 F HN 0.287 nan 8.300 nan 0.000 0.500 117 A N 0.860 123.813 122.820 0.221 0.000 1.873 117 A HA -0.137 4.183 4.320 0.000 0.000 0.215 117 A C 2.097 179.738 177.584 0.096 0.000 1.186 117 A CA 1.275 53.436 52.037 0.206 0.000 0.616 117 A CB -0.988 18.123 19.000 0.187 0.000 0.823 117 A HN 0.358 nan 8.150 nan 0.000 0.442 118 I N -0.298 120.291 120.570 0.031 0.000 2.248 118 I HA -0.342 3.828 4.170 0.000 0.000 0.248 118 I C 2.815 178.894 176.117 -0.063 0.000 1.107 118 I CA 1.973 63.244 61.300 -0.049 0.000 1.373 118 I CB -0.381 37.587 38.000 -0.054 0.000 1.055 118 I HN 0.594 nan 8.210 nan 0.000 0.418 119 Q N 1.158 120.966 119.800 0.014 0.000 2.020 119 Q HA -0.253 4.087 4.340 0.000 0.000 0.198 119 Q C 2.199 178.169 176.000 -0.050 0.000 0.974 119 Q CA 1.593 57.404 55.803 0.013 0.000 0.829 119 Q CB -0.096 28.719 28.738 0.128 0.000 0.894 119 Q HN 0.444 nan 8.270 nan 0.000 0.433 120 E N -0.698 119.504 120.200 0.003 0.000 2.130 120 E HA -0.198 4.153 4.350 0.000 0.000 0.196 120 E C 1.791 178.305 176.600 -0.144 0.000 0.998 120 E CA 1.164 57.556 56.400 -0.013 0.000 0.806 120 E CB -0.270 29.537 29.700 0.178 0.000 0.738 120 E HN 0.571 nan 8.360 nan 0.000 0.459 121 G N 0.626 109.200 108.800 -0.377 0.000 2.421 121 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 121 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 121 G C 1.646 176.308 174.900 -0.396 0.000 1.171 121 G CA 0.955 45.581 45.100 -0.789 0.000 0.775 121 G HN 0.400 nan 8.290 nan 0.000 0.543 122 A N 0.667 123.333 122.820 -0.257 0.000 1.933 122 A HA 0.055 4.375 4.320 0.000 0.000 0.218 122 A C 2.393 179.888 177.584 -0.149 0.000 1.175 122 A CA 1.218 53.151 52.037 -0.173 0.000 0.628 122 A CB -0.343 18.581 19.000 -0.125 0.000 0.814 122 A HN 0.397 nan 8.150 nan 0.000 0.444 123 I N -0.146 120.325 120.570 -0.164 0.000 2.226 123 I HA -0.246 3.924 4.170 0.000 0.000 0.245 123 I C 1.687 177.722 176.117 -0.137 0.000 1.100 123 I CA 1.559 62.757 61.300 -0.171 0.000 1.374 123 I CB -0.458 37.375 38.000 -0.280 0.000 1.057 123 I HN 0.218 nan 8.210 nan 0.000 0.413 124 D N 1.041 121.364 120.400 -0.129 0.000 2.219 124 D HA -0.073 4.567 4.640 0.000 0.000 0.205 124 D C 2.107 178.367 176.300 -0.067 0.000 0.970 124 D CA 1.141 55.097 54.000 -0.074 0.000 0.851 124 D CB -0.083 40.719 40.800 0.004 0.000 0.943 124 D HN 0.306 nan 8.370 nan 0.000 0.488 125 A N -0.584 122.178 122.820 -0.098 0.000 2.216 125 A HA 0.340 4.660 4.320 0.000 0.000 0.214 125 A C 1.848 179.394 177.584 -0.063 0.000 1.160 125 A CA 1.612 53.600 52.037 -0.082 0.000 0.725 125 A CB -0.133 18.803 19.000 -0.105 0.000 0.784 125 A HN 0.316 nan 8.150 nan 0.000 0.472 126 G N -1.883 106.879 108.800 -0.063 0.000 2.612 126 G HA2 -0.130 3.830 3.960 0.000 0.000 0.200 126 G HA3 -0.130 3.830 3.960 0.000 0.000 0.200 126 G C 0.023 174.894 174.900 -0.048 0.000 1.053 126 G CA -0.178 44.893 45.100 -0.048 0.000 0.707 126 G HN 0.371 nan 8.290 nan 0.000 0.497 127 L N 2.655 123.846 121.223 -0.054 0.000 2.605 127 L HA 0.206 4.546 4.340 0.000 0.000 0.296 127 L C -0.032 176.813 176.870 -0.043 0.000 1.255 127 L CA 0.525 55.337 54.840 -0.047 0.000 0.879 127 L CB 0.269 42.295 42.059 -0.054 0.000 1.124 127 L HN 0.296 nan 8.230 nan 0.000 0.507 128 D N 5.397 125.785 120.400 -0.020 0.000 2.373 128 D HA 0.423 5.063 4.640 0.000 0.000 0.227 128 D C -0.294 176.018 176.300 0.020 0.000 1.091 128 D CA 0.053 54.055 54.000 0.003 0.000 0.840 128 D CB 0.965 41.772 40.800 0.011 0.000 1.060 128 D HN 0.276 nan 8.370 nan 0.000 0.502 129 I N 2.682 123.282 120.570 0.049 0.000 2.533 129 I HA 0.199 4.369 4.170 0.000 0.000 0.290 129 I C -2.465 173.772 176.117 0.200 0.000 1.056 129 I CA -2.338 59.010 61.300 0.079 0.000 1.057 129 I CB 2.616 40.637 38.000 0.034 0.000 1.240 129 I HN -0.102 nan 8.210 nan 0.000 0.423 130 P HA 0.003 nan 4.420 nan 0.000 0.258 130 P C -1.016 176.341 177.300 0.096 0.000 1.214 130 P CA 0.637 63.778 63.100 0.069 0.000 0.872 130 P CB -0.200 31.515 31.700 0.026 0.000 0.890 131 H N 1.558 120.609 119.070 -0.031 0.000 2.824 131 H HA 0.505 5.061 4.556 0.000 0.000 0.345 131 H C -0.848 174.431 175.328 -0.081 0.000 1.252 131 H CA -0.985 55.030 56.048 -0.054 0.000 1.246 131 H CB 1.480 31.212 29.762 -0.050 0.000 1.908 131 H HN 0.092 nan 8.280 nan 0.000 0.601 132 N N 0.800 119.430 118.700 -0.116 0.000 2.752 132 N HA 0.044 4.784 4.740 0.000 0.000 0.260 132 N C -0.147 175.297 175.510 -0.110 0.000 1.562 132 N CA -0.224 52.720 53.050 -0.177 0.000 0.788 132 N CB 0.456 38.837 38.487 -0.176 0.000 1.192 132 N HN 0.512 nan 8.380 nan 0.000 0.503 133 D N 0.722 121.119 120.400 -0.005 0.000 4.047 133 D HA -0.283 4.357 4.640 0.000 0.000 0.199 133 D C 0.415 176.691 176.300 -0.039 0.000 1.319 133 D CA 2.108 56.124 54.000 0.028 0.000 0.865 133 D CB -0.042 40.774 40.800 0.026 0.000 0.911 133 D HN 0.740 nan 8.370 nan 0.000 0.579 134 D N -0.316 120.045 120.400 -0.064 0.000 2.400 134 D HA 0.026 4.667 4.640 0.000 0.000 0.243 134 D C 0.950 177.191 176.300 -0.098 0.000 1.184 134 D CA -0.065 53.898 54.000 -0.062 0.000 0.853 134 D CB 0.378 41.150 40.800 -0.047 0.000 0.944 134 D HN 0.151 nan 8.370 nan 0.000 0.501 135 V N -0.282 119.525 119.914 -0.180 0.000 3.432 135 V HA 0.290 4.410 4.120 0.000 0.000 0.298 135 V C -0.316 175.577 176.094 -0.335 0.000 1.464 135 V CA -0.298 61.819 62.300 -0.304 0.000 1.046 135 V CB -0.041 31.457 31.823 -0.542 0.000 0.887 135 V HN 0.216 nan 8.190 nan 0.000 0.441 136 L N 1.879 123.009 121.223 -0.156 0.000 2.309 136 L HA 0.748 5.088 4.340 0.000 0.000 0.282 136 L C 0.763 177.666 176.870 0.055 0.000 1.036 136 L CA -0.287 54.545 54.840 -0.013 0.000 0.806 136 L CB 1.463 43.534 42.059 0.021 0.000 1.220 136 L HN 0.209 nan 8.230 nan 0.000 0.429 137 A N 2.394 125.277 122.820 0.106 0.000 2.520 137 A HA 0.049 4.369 4.320 0.000 0.000 0.235 137 A C 0.123 177.767 177.584 0.100 0.000 1.065 137 A CA -0.317 51.764 52.037 0.074 0.000 0.764 137 A CB -0.016 19.009 19.000 0.041 0.000 1.002 137 A HN 0.838 nan 8.150 nan 0.000 0.502 138 D N 1.770 122.216 120.400 0.076 0.000 2.424 138 D HA -0.121 4.519 4.640 0.000 0.000 0.244 138 D C 1.168 177.592 176.300 0.207 0.000 1.134 138 D CA -0.406 53.667 54.000 0.122 0.000 0.881 138 D CB 0.352 41.201 40.800 0.081 0.000 1.191 138 D HN 0.812 nan 8.370 nan 0.000 0.445 139 W N 2.253 123.540 121.300 -0.022 0.000 2.235 139 W HA -0.380 4.280 4.660 0.000 0.000 0.330 139 W C 1.790 178.270 176.519 -0.066 0.000 1.329 139 W CA 1.104 58.428 57.345 -0.035 0.000 1.337 139 W CB 0.090 29.545 29.460 -0.007 0.000 1.115 139 W HN 0.485 nan 8.180 nan 0.000 0.491 140 Q N -0.189 119.602 119.800 -0.016 0.000 2.061 140 Q HA -0.253 4.087 4.340 0.000 0.000 0.204 140 Q C 2.120 178.000 176.000 -0.200 0.000 0.984 140 Q CA 1.962 57.660 55.803 -0.175 0.000 0.846 140 Q CB -0.980 27.727 28.738 -0.051 0.000 0.902 140 Q HN 0.469 nan 8.270 nan 0.000 0.421 141 R N 0.007 120.432 120.500 -0.125 0.000 2.193 141 R HA -0.085 4.255 4.340 0.000 0.000 0.229 141 R C 1.787 177.932 176.300 -0.259 0.000 1.110 141 R CA 1.445 57.436 56.100 -0.183 0.000 0.988 141 R CB 0.105 30.255 30.300 -0.251 0.000 0.871 141 R HN 0.207 nan 8.270 nan 0.000 0.458 142 T N 0.161 114.543 114.554 -0.286 0.000 2.812 142 T HA -0.032 4.318 4.350 0.000 0.000 0.264 142 T C 1.685 175.834 174.700 -0.919 0.000 1.042 142 T CA 0.996 62.863 62.100 -0.388 0.000 1.140 142 T CB -0.095 68.663 68.868 -0.183 0.000 0.870 142 T HN 0.335 nan 8.240 nan 0.000 0.445 143 R N 0.562 120.354 120.500 -1.179 0.000 2.105 143 R HA 0.021 4.361 4.340 0.000 0.000 0.239 143 R C 1.541 177.387 176.300 -0.757 0.000 1.135 143 R CA 1.164 56.395 56.100 -1.448 0.000 0.967 143 R CB -0.187 29.651 30.300 -0.770 0.000 0.861 143 R HN 0.517 nan 8.270 nan 0.000 0.442 144 G N -1.570 107.036 108.800 -0.323 0.000 2.245 144 G HA2 -0.112 3.848 3.960 0.000 0.000 0.130 144 G HA3 -0.112 3.848 3.960 0.000 0.000 0.130 144 G C 0.399 175.278 174.900 -0.035 0.000 1.040 144 G CA -0.022 45.054 45.100 -0.040 0.000 0.713 144 G HN 0.400 nan 8.290 nan 0.000 0.488 145 A N 0.424 123.262 122.820 0.029 0.000 1.975 145 A HA 0.202 4.522 4.320 0.000 0.000 0.215 145 A C 2.060 179.669 177.584 0.041 0.000 1.170 145 A CA 1.907 53.945 52.037 0.003 0.000 0.656 145 A CB -0.578 18.410 19.000 -0.019 0.000 0.821 145 A HN 1.182 nan 8.150 nan 0.000 0.449 146 H N -0.175 118.863 119.070 -0.053 0.000 2.457 146 H HA -0.073 4.483 4.556 0.000 0.000 0.297 146 H C 1.824 177.151 175.328 -0.001 0.000 1.092 146 H CA 1.529 57.557 56.048 -0.033 0.000 1.309 146 H CB -0.788 28.943 29.762 -0.052 0.000 1.382 146 H HN 0.518 nan 8.280 nan 0.000 0.535 147 I N 0.586 120.829 120.570 -0.545 0.000 2.494 147 I HA 0.000 4.170 4.170 0.000 0.000 0.250 147 I C 2.559 178.637 176.117 -0.065 0.000 1.112 147 I CA 1.003 62.116 61.300 -0.312 0.000 1.438 147 I CB -0.378 37.403 38.000 -0.364 0.000 1.111 147 I HN 0.244 nan 8.210 nan 0.000 0.431 148 A N 0.827 123.594 122.820 -0.089 0.000 1.883 148 A HA -0.254 4.066 4.320 0.000 0.000 0.217 148 A C 2.064 179.634 177.584 -0.022 0.000 1.186 148 A CA 1.989 53.987 52.037 -0.065 0.000 0.624 148 A CB -0.786 18.178 19.000 -0.061 0.000 0.822 148 A HN 0.609 nan 8.150 nan 0.000 0.444 149 E N -1.979 118.227 120.200 0.010 0.000 2.409 149 E HA -0.154 4.196 4.350 0.000 0.000 0.198 149 E C 1.574 178.233 176.600 0.098 0.000 1.024 149 E CA 0.803 57.225 56.400 0.037 0.000 0.861 149 E CB -0.171 29.556 29.700 0.045 0.000 0.788 149 E HN 0.796 nan 8.360 nan 0.000 0.521 150 Y N 1.712 121.978 120.300 -0.056 0.000 2.231 150 Y HA -0.113 4.437 4.550 0.000 0.000 0.294 150 Y C 1.919 177.794 175.900 -0.041 0.000 1.120 150 Y CA 1.137 59.213 58.100 -0.040 0.000 1.141 150 Y CB -0.021 38.411 38.460 -0.046 0.000 1.022 150 Y HN -0.066 nan 8.280 nan 0.000 0.523 151 D N -0.017 120.331 120.400 -0.087 0.000 2.350 151 D HA -0.160 4.480 4.640 0.000 0.000 0.216 151 D C 1.459 177.676 176.300 -0.138 0.000 0.968 151 D CA 0.695 54.584 54.000 -0.185 0.000 0.894 151 D CB 0.134 40.837 40.800 -0.162 0.000 0.909 151 D HN 0.420 nan 8.370 nan 0.000 0.520 152 E N 0.355 120.506 120.200 -0.083 0.000 2.204 152 E HA -0.098 4.252 4.350 0.000 0.000 0.194 152 E C 0.868 177.427 176.600 -0.068 0.000 0.989 152 E CA 0.801 57.164 56.400 -0.060 0.000 0.824 152 E CB 0.017 29.701 29.700 -0.026 0.000 0.756 152 E HN 0.355 nan 8.360 nan 0.000 0.477 153 Q N 0.298 120.045 119.800 -0.090 0.000 2.620 153 Q HA 0.091 4.431 4.340 0.000 0.000 0.333 153 Q C 0.507 176.416 176.000 -0.151 0.000 1.017 153 Q CA -0.497 55.250 55.803 -0.095 0.000 0.962 153 Q CB 0.301 28.996 28.738 -0.072 0.000 1.297 153 Q HN 0.196 nan 8.270 nan 0.000 0.419 154 L N 1.211 122.357 121.223 -0.129 0.000 1.876 154 L HA -0.249 4.092 4.340 0.000 0.000 0.242 154 L C 1.510 178.321 176.870 -0.099 0.000 1.068 154 L CA 2.684 57.449 54.840 -0.126 0.000 0.971 154 L CB -0.245 41.757 42.059 -0.096 0.000 0.943 154 L HN 0.661 nan 8.230 nan 0.000 0.466 155 E N -2.074 118.084 120.200 -0.071 0.000 4.562 155 E HA -0.258 4.092 4.350 0.000 0.000 0.293 155 E C -0.421 176.150 176.600 -0.049 0.000 0.724 155 E CA 1.331 57.699 56.400 -0.053 0.000 1.636 155 E CB -0.929 28.742 29.700 -0.049 0.000 1.797 155 E HN 0.711 nan 8.360 nan 0.000 0.420 156 E N 0.196 120.359 120.200 -0.061 0.000 2.343 156 E HA 0.305 4.655 4.350 0.000 0.000 0.288 156 E C -2.780 173.787 176.600 -0.055 0.000 0.907 156 E CA -1.830 54.542 56.400 -0.047 0.000 0.792 156 E CB 2.007 31.684 29.700 -0.039 0.000 1.275 156 E HN -0.041 nan 8.360 nan 0.000 0.402 157 P HA -0.117 nan 4.420 nan 0.000 0.264 157 P C 0.280 177.590 177.300 0.016 0.000 1.173 157 P CA -0.014 63.075 63.100 -0.018 0.000 0.761 157 P CB 0.546 32.255 31.700 0.014 0.000 0.794 158 L N 3.234 124.473 121.223 0.026 0.000 2.554 158 L HA 0.134 4.474 4.340 0.000 0.000 0.226 158 L C -0.252 176.886 176.870 0.446 0.000 1.137 158 L CA 1.200 56.120 54.840 0.134 0.000 0.863 158 L CB -0.550 41.558 42.059 0.082 0.000 0.985 158 L HN 0.227 nan 8.230 nan 0.000 0.451 159 Y N -1.195 119.114 120.300 0.016 0.000 2.350 159 Y HA 0.353 4.904 4.550 0.000 0.000 0.338 159 Y C 1.285 177.202 175.900 0.028 0.000 0.961 159 Y CA -0.937 57.188 58.100 0.042 0.000 1.100 159 Y CB 1.606 40.118 38.460 0.086 0.000 1.179 159 Y HN -0.102 nan 8.280 nan 0.000 0.454 160 S N 2.846 118.603 115.700 0.096 0.000 2.355 160 S HA 0.037 4.507 4.470 0.000 0.000 0.210 160 S C 1.266 175.907 174.600 0.068 0.000 1.035 160 S CA 0.894 59.126 58.200 0.054 0.000 1.011 160 S CB -0.718 62.487 63.200 0.009 0.000 1.000 160 S HN 0.946 nan 8.310 nan 0.000 0.423 161 G N 1.162 109.988 108.800 0.043 0.000 2.855 161 G HA2 0.077 4.037 3.960 0.000 0.000 0.248 161 G HA3 0.077 4.037 3.960 0.000 0.000 0.248 161 G C -0.482 174.493 174.900 0.125 0.000 1.243 161 G CA -0.180 44.956 45.100 0.061 0.000 0.881 161 G HN 0.563 nan 8.290 nan 0.000 0.598 162 D N -0.242 120.229 120.400 0.118 0.000 2.411 162 D HA 0.326 4.966 4.640 0.000 0.000 0.225 162 D C -1.327 175.109 176.300 0.226 0.000 1.156 162 D CA -0.204 53.875 54.000 0.132 0.000 0.874 162 D CB 0.329 41.171 40.800 0.071 0.000 1.034 162 D HN 0.077 nan 8.370 nan 0.000 0.502 163 F N 4.520 124.526 119.950 0.094 0.000 3.361 163 F HA 0.119 4.646 4.527 0.000 0.000 0.390 163 F C -1.331 174.491 175.800 0.036 0.000 1.251 163 F CA -0.836 57.217 58.000 0.089 0.000 1.260 163 F CB 0.191 39.298 39.000 0.179 0.000 1.847 163 F HN 0.302 nan 8.300 nan 0.000 0.673 164 D N 2.566 122.704 120.400 -0.438 0.000 10.496 164 D HA -0.172 4.468 4.640 0.000 0.000 0.332 164 D C 0.501 176.643 176.300 -0.265 0.000 2.867 164 D CA 0.917 54.672 54.000 -0.408 0.000 2.479 164 D CB -0.575 39.854 40.800 -0.617 0.000 1.069 164 D HN 0.636 nan 8.370 nan 0.000 0.863 165 A N 1.796 124.494 122.820 -0.203 0.000 1.861 165 A HA 0.412 4.732 4.320 0.000 0.000 0.212 165 A C 2.284 179.747 177.584 -0.202 0.000 1.199 165 A CA 2.145 54.088 52.037 -0.157 0.000 0.613 165 A CB -0.815 18.118 19.000 -0.111 0.000 0.846 165 A HN 1.337 nan 8.150 nan 0.000 0.446 166 A N -1.003 121.700 122.820 -0.195 0.000 2.208 166 A HA 0.315 4.635 4.320 0.000 0.000 0.209 166 A C 0.036 177.488 177.584 -0.219 0.000 1.161 166 A CA 0.671 52.600 52.037 -0.179 0.000 0.782 166 A CB -0.351 18.570 19.000 -0.132 0.000 0.816 166 A HN 0.552 nan 8.150 nan 0.000 0.477 167 D N -2.223 117.996 120.400 -0.302 0.000 10.822 167 D HA -0.138 4.502 4.640 0.000 0.000 0.356 167 D C -0.814 175.374 176.300 -0.187 0.000 3.123 167 D CA 1.045 54.859 54.000 -0.310 0.000 2.621 167 D CB -0.615 39.995 40.800 -0.316 0.000 1.197 167 D HN 0.280 nan 8.370 nan 0.000 0.942 168 L N 0.648 121.819 121.223 -0.087 0.000 2.427 168 L HA 0.292 4.632 4.340 0.000 0.000 0.264 168 L C -1.895 175.062 176.870 0.144 0.000 0.989 168 L CA -1.620 53.222 54.840 0.004 0.000 0.865 168 L CB 2.094 44.125 42.059 -0.047 0.000 1.209 168 L HN 0.090 nan 8.230 nan 0.000 0.430 169 P HA -0.020 nan 4.420 nan 0.000 0.237 169 P C 0.772 178.215 177.300 0.238 0.000 1.178 169 P CA 0.602 63.785 63.100 0.138 0.000 0.766 169 P CB 0.505 32.211 31.700 0.010 0.000 0.876 170 E N -1.574 118.734 120.200 0.179 0.000 2.072 170 E HA -0.192 4.158 4.350 0.000 0.000 0.191 170 E C 1.860 178.625 176.600 0.274 0.000 0.985 170 E CA 1.001 57.505 56.400 0.173 0.000 0.801 170 E CB -1.024 28.730 29.700 0.089 0.000 0.750 170 E HN 0.455 nan 8.360 nan 0.000 0.452 171 H N -1.227 117.951 119.070 0.180 0.000 2.394 171 H HA -0.230 4.327 4.556 0.000 0.000 0.297 171 H C 1.855 177.415 175.328 0.386 0.000 1.113 171 H CA 1.220 57.398 56.048 0.217 0.000 1.277 171 H CB -0.069 29.796 29.762 0.171 0.000 1.370 171 H HN 0.226 nan 8.280 nan 0.000 0.506 172 F N 1.754 121.946 119.950 0.404 0.000 2.051 172 F HA -0.226 4.301 4.527 0.000 0.000 0.296 172 F C 2.116 178.047 175.800 0.219 0.000 1.122 172 F CA 1.886 60.100 58.000 0.358 0.000 1.201 172 F CB -0.548 38.554 39.000 0.170 0.000 0.978 172 F HN 0.176 nan 8.300 nan 0.000 0.472 173 D N 0.548 120.997 120.400 0.082 0.000 2.106 173 D HA -0.233 4.407 4.640 0.000 0.000 0.191 173 D C 2.045 178.340 176.300 -0.008 0.000 0.997 173 D CA 2.047 56.023 54.000 -0.041 0.000 0.834 173 D CB -0.641 40.214 40.800 0.093 0.000 0.956 173 D HN 0.550 nan 8.370 nan 0.000 0.448 174 E N 0.213 120.477 120.200 0.108 0.000 2.118 174 E HA -0.183 4.168 4.350 0.000 0.000 0.195 174 E C 2.154 178.835 176.600 0.136 0.000 0.992 174 E CA 0.475 56.953 56.400 0.130 0.000 0.804 174 E CB -0.088 29.718 29.700 0.178 0.000 0.741 174 E HN 0.131 nan 8.360 nan 0.000 0.458 175 L N 1.415 122.743 121.223 0.175 0.000 2.044 175 L HA -0.090 4.250 4.340 0.000 0.000 0.205 175 L C 2.465 179.329 176.870 -0.010 0.000 1.075 175 L CA 1.681 56.612 54.840 0.152 0.000 0.747 175 L CB -0.504 41.715 42.059 0.267 0.000 0.903 175 L HN -0.074 nan 8.230 nan 0.000 0.435 176 R N -0.263 120.133 120.500 -0.174 0.000 2.096 176 R HA -0.278 4.062 4.340 0.000 0.000 0.240 176 R C 2.203 178.475 176.300 -0.047 0.000 1.139 176 R CA 1.955 57.959 56.100 -0.161 0.000 0.952 176 R CB -0.466 29.650 30.300 -0.308 0.000 0.854 176 R HN 0.478 nan 8.270 nan 0.000 0.436 177 E N 0.131 120.314 120.200 -0.028 0.000 2.086 177 E HA -0.190 4.160 4.350 0.000 0.000 0.200 177 E C 1.651 178.271 176.600 0.034 0.000 1.012 177 E CA 2.687 59.098 56.400 0.018 0.000 0.812 177 E CB -0.495 29.227 29.700 0.035 0.000 0.743 177 E HN 0.446 nan 8.360 nan 0.000 0.453 178 T N 0.630 115.216 114.554 0.052 0.000 2.881 178 T HA -0.058 4.292 4.350 0.000 0.000 0.270 178 T C 1.734 176.468 174.700 0.056 0.000 1.068 178 T CA 1.282 63.430 62.100 0.080 0.000 1.131 178 T CB -0.139 68.812 68.868 0.138 0.000 0.871 178 T HN 0.145 nan 8.240 nan 0.000 0.479 179 L N -0.054 121.170 121.223 0.001 0.000 2.162 179 L HA 0.082 4.422 4.340 0.000 0.000 0.205 179 L C 2.028 178.884 176.870 -0.024 0.000 1.086 179 L CA 0.480 55.288 54.840 -0.053 0.000 0.778 179 L CB -0.489 41.503 42.059 -0.112 0.000 0.928 179 L HN 0.199 nan 8.230 nan 0.000 0.446 180 L N -0.286 120.935 121.223 -0.004 0.000 2.362 180 L HA -0.071 4.269 4.340 0.000 0.000 0.219 180 L C 1.151 178.029 176.870 0.013 0.000 1.134 180 L CA 0.963 55.806 54.840 0.005 0.000 0.807 180 L CB -0.968 41.101 42.059 0.016 0.000 0.927 180 L HN 0.211 nan 8.230 nan 0.000 0.447 181 D N -0.204 120.210 120.400 0.024 0.000 2.488 181 D HA -0.063 4.577 4.640 0.000 0.000 0.238 181 D C 1.360 177.678 176.300 0.030 0.000 1.138 181 D CA 0.815 54.835 54.000 0.034 0.000 0.873 181 D CB 1.511 42.342 40.800 0.051 0.000 1.183 181 D HN 0.190 nan 8.370 nan 0.000 0.458 182 G N 4.035 112.851 108.800 0.027 0.000 2.432 182 G HA2 -0.237 3.723 3.960 0.000 0.000 0.219 182 G HA3 -0.237 3.723 3.960 0.000 0.000 0.219 182 G C 1.030 175.948 174.900 0.030 0.000 1.135 182 G CA 0.556 45.670 45.100 0.023 0.000 0.767 182 G HN 0.563 nan 8.290 nan 0.000 0.550 183 D N 0.121 120.544 120.400 0.038 0.000 2.083 183 D HA -0.056 4.584 4.640 0.000 0.000 0.225 183 D C 1.426 177.764 176.300 0.063 0.000 0.974 183 D CA 0.298 54.325 54.000 0.044 0.000 0.906 183 D CB -0.469 40.358 40.800 0.044 0.000 1.028 183 D HN 0.208 nan 8.370 nan 0.000 0.446 184 I N 1.757 122.381 120.570 0.090 0.000 3.539 184 I HA -0.286 3.884 4.170 0.000 0.000 0.126 184 I C -0.728 175.488 176.117 0.165 0.000 0.980 184 I CA 0.251 61.645 61.300 0.158 0.000 2.747 184 I CB -0.038 38.060 38.000 0.163 0.000 1.156 184 I HN 0.156 nan 8.210 nan 0.000 0.344 185 E N 8.239 128.528 120.200 0.150 0.000 2.168 185 E HA 0.143 4.493 4.350 0.000 0.000 0.254 185 E C 0.331 177.055 176.600 0.207 0.000 1.228 185 E CA -0.275 56.193 56.400 0.113 0.000 0.956 185 E CB 0.338 30.060 29.700 0.037 0.000 1.031 185 E HN 0.473 nan 8.360 nan 0.000 0.441 186 L N 0.000 121.321 121.223 0.163 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.935 54.840 0.158 0.000 0.813 186 L CB 0.000 42.096 42.059 0.061 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502