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 1jj2_1_M 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 0.000 177.339 177.584 -0.408 0.000 1.274 1 A CA 0.000 51.751 52.037 -0.477 0.000 0.836 1 A CB 0.000 18.588 19.000 -0.686 0.000 0.831 2 T N 0.287 114.500 114.554 -0.567 0.000 2.942 2 T HA 0.437 4.787 4.350 0.000 0.000 0.265 2 T C 0.943 175.602 174.700 -0.069 0.000 1.062 2 T CA 1.697 63.661 62.100 -0.227 0.000 1.139 2 T CB 0.051 68.848 68.868 -0.119 0.000 0.883 2 T HN 1.490 nan 8.240 nan 0.000 0.468 3 G N 0.246 109.044 108.800 -0.002 0.000 2.489 3 G HA2 0.417 4.377 3.960 0.000 0.000 0.305 3 G HA3 0.417 4.377 3.960 0.000 0.000 0.305 3 G C -2.432 172.515 174.900 0.078 0.000 1.311 3 G CA -0.792 44.331 45.100 0.038 0.000 0.813 3 G HN -0.203 nan 8.290 nan 0.000 0.480 4 P HA 0.018 nan 4.420 nan 0.000 0.218 4 P C 1.610 178.948 177.300 0.063 0.000 1.149 4 P CA 0.768 63.899 63.100 0.051 0.000 0.817 4 P CB 0.260 31.979 31.700 0.031 0.000 0.785 5 R N -2.159 118.384 120.500 0.073 0.000 2.276 5 R HA 0.036 4.376 4.340 0.000 0.000 0.196 5 R C 0.473 176.813 176.300 0.067 0.000 0.961 5 R CA -0.240 55.893 56.100 0.055 0.000 1.024 5 R CB -0.377 29.948 30.300 0.041 0.000 0.940 5 R HN 0.112 nan 8.270 nan 0.000 0.480 6 Y N 1.729 122.027 120.300 -0.003 0.000 2.712 6 Y HA -0.058 4.492 4.550 0.000 0.000 0.333 6 Y C -0.229 175.668 175.900 -0.005 0.000 1.225 6 Y CA 0.297 58.395 58.100 -0.003 0.000 1.499 6 Y CB 0.491 38.950 38.460 -0.002 0.000 1.288 6 Y HN -0.231 nan 8.280 nan 0.000 0.575 7 K N 4.994 125.044 120.400 -0.584 0.000 2.281 7 K HA 0.457 4.777 4.320 0.000 0.000 0.272 7 K C -1.933 174.467 176.600 -0.333 0.000 1.048 7 K CA -0.479 55.605 56.287 -0.339 0.000 0.898 7 K CB 0.562 32.895 32.500 -0.278 0.000 1.128 7 K HN 0.431 nan 8.250 nan 0.000 0.460 8 V N 7.440 127.331 119.914 -0.037 0.000 2.407 8 V HA 0.368 4.488 4.120 0.000 0.000 0.278 8 V C -1.897 174.199 176.094 0.002 0.000 1.037 8 V CA -1.847 60.495 62.300 0.070 0.000 0.900 8 V CB 1.008 32.916 31.823 0.142 0.000 0.983 8 V HN 0.823 nan 8.190 nan 0.000 0.459 9 P HA 0.143 nan 4.420 nan 0.000 0.269 9 P C 0.062 177.350 177.300 -0.019 0.000 1.217 9 P CA -0.172 62.919 63.100 -0.016 0.000 0.783 9 P CB 0.368 32.076 31.700 0.013 0.000 0.898 10 M N 1.285 120.845 119.600 -0.065 0.000 2.252 10 M HA 0.034 4.514 4.480 0.000 0.000 0.333 10 M C 1.991 178.296 176.300 0.008 0.000 1.111 10 M CA 0.389 55.641 55.300 -0.080 0.000 1.140 10 M CB 0.207 32.657 32.600 -0.251 0.000 1.538 10 M HN 0.403 nan 8.290 nan 0.000 0.448 11 R N 1.716 122.233 120.500 0.028 0.000 2.115 11 R HA -0.182 4.158 4.340 0.000 0.000 0.239 11 R C 1.762 178.116 176.300 0.091 0.000 1.133 11 R CA 2.070 58.203 56.100 0.055 0.000 0.935 11 R CB -0.054 30.276 30.300 0.049 0.000 0.853 11 R HN 0.601 nan 8.270 nan 0.000 0.433 12 R N -0.310 120.279 120.500 0.149 0.000 2.341 12 R HA -0.116 4.224 4.340 0.000 0.000 0.213 12 R C 2.083 178.501 176.300 0.196 0.000 1.082 12 R CA 0.809 57.013 56.100 0.172 0.000 1.017 12 R CB -0.102 30.319 30.300 0.202 0.000 0.860 12 R HN 0.100 nan 8.270 nan 0.000 0.473 13 R N 1.052 121.675 120.500 0.204 0.000 2.128 13 R HA 0.060 4.400 4.340 0.000 0.000 0.211 13 R C 1.836 178.194 176.300 0.096 0.000 1.067 13 R CA 1.038 57.239 56.100 0.168 0.000 1.010 13 R CB 0.016 30.400 30.300 0.140 0.000 0.922 13 R HN 0.011 nan 8.270 nan 0.000 0.457 14 R N 0.543 121.090 120.500 0.078 0.000 2.073 14 R HA -0.061 4.279 4.340 0.000 0.000 0.234 14 R C 1.795 178.127 176.300 0.054 0.000 1.134 14 R CA 1.882 58.018 56.100 0.060 0.000 0.952 14 R CB -0.277 30.056 30.300 0.054 0.000 0.850 14 R HN 0.365 nan 8.270 nan 0.000 0.433 15 E N 0.420 120.653 120.200 0.055 0.000 2.472 15 E HA -0.027 4.324 4.350 0.000 0.000 0.200 15 E C 0.377 177.000 176.600 0.038 0.000 1.046 15 E CA 0.436 56.861 56.400 0.043 0.000 0.871 15 E CB 0.059 29.784 29.700 0.041 0.000 0.806 15 E HN 0.389 nan 8.360 nan 0.000 0.533 16 A N 1.284 124.132 122.820 0.047 0.000 2.687 16 A HA -0.300 4.020 4.320 0.000 0.000 0.299 16 A C 1.109 178.706 177.584 0.023 0.000 1.497 16 A CA 1.309 53.369 52.037 0.038 0.000 0.751 16 A CB -1.713 17.304 19.000 0.029 0.000 1.048 16 A HN 0.406 nan 8.150 nan 0.000 0.464 17 R N -1.327 119.186 120.500 0.021 0.000 2.310 17 R HA 0.131 4.472 4.340 0.000 0.000 0.199 17 R C -0.042 176.231 176.300 -0.044 0.000 0.891 17 R CA 0.969 57.066 56.100 -0.005 0.000 1.060 17 R CB 0.463 30.763 30.300 0.001 0.000 1.188 17 R HN 0.456 nan 8.270 nan 0.000 0.607 18 T N 1.374 115.891 114.554 -0.061 0.000 2.786 18 T HA 0.108 4.458 4.350 0.000 0.000 0.283 18 T C -1.165 173.418 174.700 -0.194 0.000 0.992 18 T CA -0.623 61.348 62.100 -0.214 0.000 0.954 18 T CB 2.110 70.693 68.868 -0.475 0.000 0.934 18 T HN -0.047 nan 8.240 nan 0.000 0.440 19 D N 2.420 122.721 120.400 -0.165 0.000 2.411 19 D HA 0.111 4.751 4.640 0.000 0.000 0.225 19 D C 0.233 176.471 176.300 -0.103 0.000 1.156 19 D CA -0.361 53.612 54.000 -0.044 0.000 0.874 19 D CB 0.429 41.226 40.800 -0.005 0.000 1.034 19 D HN 0.519 nan 8.370 nan 0.000 0.502 20 Y N 2.042 122.351 120.300 0.015 0.000 2.421 20 Y HA -0.129 4.421 4.550 0.000 0.000 0.292 20 Y C 2.340 178.184 175.900 -0.094 0.000 1.136 20 Y CA 0.854 58.927 58.100 -0.045 0.000 1.255 20 Y CB 0.055 38.464 38.460 -0.084 0.000 0.991 20 Y HN 0.613 nan 8.280 nan 0.000 0.552 21 H N -0.619 118.523 119.070 0.120 0.000 2.395 21 H HA -0.145 4.411 4.556 0.000 0.000 0.299 21 H C 2.046 177.396 175.328 0.036 0.000 1.070 21 H CA 1.590 57.681 56.048 0.071 0.000 1.356 21 H CB 0.023 29.816 29.762 0.052 0.000 1.401 21 H HN 0.438 nan 8.280 nan 0.000 0.524 22 Q N 1.016 120.887 119.800 0.117 0.000 2.123 22 Q HA -0.131 4.209 4.340 0.000 0.000 0.199 22 Q C 2.432 178.438 176.000 0.010 0.000 0.966 22 Q CA 0.881 56.716 55.803 0.053 0.000 0.845 22 Q CB 0.219 28.972 28.738 0.025 0.000 0.907 22 Q HN 0.232 nan 8.270 nan 0.000 0.439 23 R N 0.095 120.577 120.500 -0.030 0.000 2.080 23 R HA -0.197 4.143 4.340 0.000 0.000 0.236 23 R C 2.303 178.594 176.300 -0.014 0.000 1.137 23 R CA 1.521 57.587 56.100 -0.057 0.000 0.943 23 R CB -0.521 29.692 30.300 -0.146 0.000 0.846 23 R HN 0.324 nan 8.270 nan 0.000 0.431 24 L N 1.139 122.365 121.223 0.006 0.000 1.990 24 L HA -0.176 4.164 4.340 0.000 0.000 0.213 24 L C 2.208 179.088 176.870 0.016 0.000 1.072 24 L CA 1.951 56.798 54.840 0.012 0.000 0.755 24 L CB -0.613 41.446 42.059 -0.000 0.000 0.889 24 L HN 0.130 nan 8.230 nan 0.000 0.432 25 R N -1.308 119.208 120.500 0.026 0.000 2.105 25 R HA -0.175 4.165 4.340 0.000 0.000 0.239 25 R C 2.115 178.426 176.300 0.018 0.000 1.135 25 R CA 1.461 57.578 56.100 0.028 0.000 0.967 25 R CB -0.514 29.810 30.300 0.040 0.000 0.861 25 R HN 0.278 nan 8.270 nan 0.000 0.442 26 L N 0.415 121.645 121.223 0.011 0.000 2.017 26 L HA -0.118 4.222 4.340 0.000 0.000 0.208 26 L C 1.915 178.788 176.870 0.004 0.000 1.073 26 L CA 1.669 56.512 54.840 0.006 0.000 0.745 26 L CB -0.737 41.319 42.059 -0.005 0.000 0.894 26 L HN 0.230 nan 8.230 nan 0.000 0.432 27 L N -0.864 120.360 121.223 0.002 0.000 2.450 27 L HA -0.176 4.164 4.340 0.000 0.000 0.224 27 L C 2.365 179.238 176.870 0.006 0.000 1.149 27 L CA 0.471 55.313 54.840 0.003 0.000 0.816 27 L CB -0.577 41.485 42.059 0.004 0.000 0.932 27 L HN 0.265 nan 8.230 nan 0.000 0.449 28 K N 0.308 120.712 120.400 0.008 0.000 2.097 28 K HA -0.133 4.188 4.320 0.000 0.000 0.206 28 K C 2.346 178.950 176.600 0.007 0.000 1.049 28 K CA 1.661 57.953 56.287 0.008 0.000 0.933 28 K CB -0.312 32.195 32.500 0.011 0.000 0.717 28 K HN 0.440 nan 8.250 nan 0.000 0.442 29 S N -0.013 115.691 115.700 0.007 0.000 2.419 29 S HA -0.104 4.366 4.470 0.000 0.000 0.235 29 S C 1.675 176.277 174.600 0.004 0.000 1.019 29 S CA 1.306 59.509 58.200 0.005 0.000 0.982 29 S CB -0.598 62.606 63.200 0.007 0.000 0.789 29 S HN 0.471 nan 8.310 nan 0.000 0.490 30 G N 0.866 109.668 108.800 0.004 0.000 2.168 30 G HA2 -0.292 3.668 3.960 0.000 0.000 0.263 30 G HA3 -0.292 3.668 3.960 0.000 0.000 0.263 30 G C 0.001 174.902 174.900 0.002 0.000 0.977 30 G CA 0.709 45.811 45.100 0.002 0.000 0.659 30 G HN 0.651 nan 8.290 nan 0.000 0.533 31 K N 0.321 120.722 120.400 0.002 0.000 2.139 31 K HA 0.540 4.860 4.320 0.000 0.000 0.243 31 K C -2.453 174.147 176.600 0.000 0.000 0.983 31 K CA -2.088 54.200 56.287 0.002 0.000 0.890 31 K CB 1.221 33.724 32.500 0.004 0.000 1.090 31 K HN -0.035 nan 8.250 nan 0.000 0.445 32 P HA 0.127 nan 4.420 nan 0.000 0.272 32 P C -0.957 176.340 177.300 -0.004 0.000 1.223 32 P CA -0.167 62.931 63.100 -0.004 0.000 0.784 32 P CB 0.596 32.293 31.700 -0.006 0.000 0.923 33 R N 1.368 121.863 120.500 -0.007 0.000 2.368 33 R HA 0.425 4.765 4.340 0.000 0.000 0.302 33 R C -0.567 175.726 176.300 -0.012 0.000 1.002 33 R CA -0.977 55.118 56.100 -0.008 0.000 0.929 33 R CB 0.681 30.973 30.300 -0.014 0.000 1.073 33 R HN 0.350 nan 8.270 nan 0.000 0.464 34 L N 4.527 125.744 121.223 -0.010 0.000 2.288 34 L HA 0.216 4.556 4.340 0.000 0.000 0.283 34 L C -0.859 175.998 176.870 -0.021 0.000 1.072 34 L CA -0.271 54.559 54.840 -0.016 0.000 0.862 34 L CB 1.157 43.209 42.059 -0.011 0.000 1.245 34 L HN 0.307 nan 8.230 nan 0.000 0.432 35 V N 5.619 125.516 119.914 -0.028 0.000 2.397 35 V HA 0.429 4.549 4.120 0.000 0.000 0.262 35 V C 0.863 176.931 176.094 -0.044 0.000 1.047 35 V CA -0.010 62.269 62.300 -0.035 0.000 1.003 35 V CB 0.277 32.080 31.823 -0.034 0.000 1.037 35 V HN 0.885 nan 8.190 nan 0.000 0.480 36 A N 7.638 130.428 122.820 -0.050 0.000 2.252 36 A HA 0.813 5.133 4.320 0.000 0.000 0.309 36 A C -0.005 177.537 177.584 -0.069 0.000 1.285 36 A CA -0.623 51.376 52.037 -0.063 0.000 0.900 36 A CB 0.331 19.288 19.000 -0.071 0.000 1.157 36 A HN 0.644 nan 8.150 nan 0.000 0.536 37 R N 1.824 122.283 120.500 -0.068 0.000 2.744 37 R HA 0.595 4.936 4.340 0.000 0.000 0.279 37 R C -0.854 175.406 176.300 -0.067 0.000 0.977 37 R CA -0.503 55.559 56.100 -0.062 0.000 0.906 37 R CB 2.094 32.366 30.300 -0.048 0.000 1.197 37 R HN 0.824 nan 8.270 nan 0.000 0.463 38 K N -0.003 120.365 120.400 -0.054 0.000 2.350 38 K HA 0.635 4.955 4.320 0.000 0.000 0.241 38 K C -0.471 176.117 176.600 -0.021 0.000 0.994 38 K CA -0.714 55.547 56.287 -0.045 0.000 0.839 38 K CB 2.386 34.859 32.500 -0.044 0.000 1.244 38 K HN 0.457 nan 8.250 nan 0.000 0.443 39 S N -0.490 115.206 115.700 -0.007 0.000 2.661 39 S HA 0.245 4.715 4.470 0.000 0.000 0.285 39 S C 0.170 174.769 174.600 -0.001 0.000 1.138 39 S CA -0.704 57.506 58.200 0.017 0.000 0.855 39 S CB 1.136 64.379 63.200 0.070 0.000 1.136 39 S HN 0.638 nan 8.310 nan 0.000 0.484 40 N N 1.322 120.021 118.700 -0.002 0.000 2.149 40 N HA -0.016 4.724 4.740 0.000 0.000 0.188 40 N C 0.999 176.477 175.510 -0.055 0.000 1.019 40 N CA 1.331 54.369 53.050 -0.019 0.000 0.857 40 N CB -0.100 38.380 38.487 -0.012 0.000 0.997 40 N HN 0.531 nan 8.380 nan 0.000 0.426 41 K N -1.262 119.081 120.400 -0.095 0.000 2.370 41 K HA 0.129 4.449 4.320 0.000 0.000 0.194 41 K C 0.142 176.483 176.600 -0.432 0.000 1.070 41 K CA 0.231 56.357 56.287 -0.267 0.000 0.998 41 K CB 0.679 32.966 32.500 -0.356 0.000 0.911 41 K HN 0.203 nan 8.250 nan 0.000 0.533 42 H N -0.856 118.217 119.070 0.005 0.000 2.869 42 H HA 0.432 4.988 4.556 0.000 0.000 0.342 42 H C -1.061 174.181 175.328 -0.144 0.000 1.250 42 H CA -0.808 55.203 56.048 -0.061 0.000 1.217 42 H CB 2.041 31.773 29.762 -0.050 0.000 1.917 42 H HN -0.312 nan 8.280 nan 0.000 0.586 43 V N 1.441 121.302 119.914 -0.088 0.000 2.569 43 V HA 0.279 4.399 4.120 0.000 0.000 0.301 43 V C -0.306 175.627 176.094 -0.267 0.000 1.044 43 V CA -0.629 61.586 62.300 -0.142 0.000 0.874 43 V CB 2.436 34.210 31.823 -0.082 0.000 1.002 43 V HN 0.625 nan 8.190 nan 0.000 0.424 44 R N 4.117 124.484 120.500 -0.221 0.000 2.664 44 R HA 0.891 5.232 4.340 0.000 0.000 0.286 44 R C -0.755 175.481 176.300 -0.105 0.000 0.967 44 R CA -0.169 55.817 56.100 -0.191 0.000 0.933 44 R CB 1.918 32.136 30.300 -0.137 0.000 1.146 44 R HN 0.803 nan 8.270 nan 0.000 0.468 45 A N 3.783 126.555 122.820 -0.081 0.000 2.375 45 A HA 0.430 4.750 4.320 0.000 0.000 0.295 45 A C -1.438 176.120 177.584 -0.045 0.000 1.066 45 A CA -0.696 51.302 52.037 -0.065 0.000 0.722 45 A CB 1.666 20.619 19.000 -0.079 0.000 1.206 45 A HN 0.754 nan 8.150 nan 0.000 0.435 46 Q N 1.202 120.980 119.800 -0.037 0.000 2.394 46 Q HA 0.597 4.937 4.340 0.000 0.000 0.273 46 Q C -1.308 174.676 176.000 -0.026 0.000 1.089 46 Q CA -0.593 55.194 55.803 -0.026 0.000 0.812 46 Q CB 2.922 31.649 28.738 -0.018 0.000 1.353 46 Q HN 0.683 nan 8.270 nan 0.000 0.438 47 L N 2.708 123.917 121.223 -0.022 0.000 2.283 47 L HA 0.484 4.824 4.340 0.000 0.000 0.281 47 L C -1.025 175.836 176.870 -0.015 0.000 1.033 47 L CA -0.732 54.096 54.840 -0.020 0.000 0.848 47 L CB 1.117 43.164 42.059 -0.020 0.000 1.226 47 L HN 0.370 nan 8.230 nan 0.000 0.429 48 V N 2.200 122.106 119.914 -0.014 0.000 2.483 48 V HA 0.469 4.589 4.120 0.000 0.000 0.295 48 V C 0.314 176.403 176.094 -0.010 0.000 1.035 48 V CA -0.389 61.904 62.300 -0.012 0.000 0.896 48 V CB 1.910 33.724 31.823 -0.015 0.000 0.986 48 V HN 0.656 nan 8.190 nan 0.000 0.447 49 T N 3.452 118.002 114.554 -0.007 0.000 2.942 49 T HA 0.650 5.000 4.350 0.000 0.000 0.289 49 T C -0.813 173.885 174.700 -0.003 0.000 1.044 49 T CA -0.489 61.608 62.100 -0.005 0.000 1.023 49 T CB 1.333 70.198 68.868 -0.003 0.000 1.123 49 T HN 0.360 nan 8.240 nan 0.000 0.512 50 L N 2.191 123.414 121.223 -0.001 0.000 2.371 50 L HA 0.706 5.046 4.340 0.000 0.000 0.272 50 L C 0.646 177.518 176.870 0.003 0.000 1.124 50 L CA 0.520 55.361 54.840 0.002 0.000 0.816 50 L CB 0.896 42.956 42.059 0.003 0.000 1.129 50 L HN 0.811 nan 8.230 nan 0.000 0.448 51 G N 2.992 111.795 108.800 0.005 0.000 2.605 51 G HA2 0.561 4.521 3.960 0.000 0.000 0.296 51 G HA3 0.561 4.521 3.960 0.000 0.000 0.296 51 G C -2.285 172.619 174.900 0.007 0.000 1.304 51 G CA -0.780 44.323 45.100 0.005 0.000 0.941 51 G HN 0.496 nan 8.290 nan 0.000 0.475 52 P HA -0.018 nan 4.420 nan 0.000 0.218 52 P C 0.820 178.125 177.300 0.007 0.000 1.149 52 P CA 0.936 64.039 63.100 0.006 0.000 0.817 52 P CB 0.362 32.064 31.700 0.004 0.000 0.785 53 N N -1.193 117.511 118.700 0.008 0.000 2.197 53 N HA 0.315 5.055 4.740 0.000 0.000 0.228 53 N C 0.640 176.157 175.510 0.012 0.000 1.212 53 N CA 0.537 53.593 53.050 0.009 0.000 0.883 53 N CB 1.597 40.089 38.487 0.007 0.000 1.107 53 N HN 0.134 nan 8.380 nan 0.000 0.519 54 G N 0.232 109.040 108.800 0.013 0.000 2.351 54 G HA2 -0.095 3.865 3.960 0.000 0.000 0.353 54 G HA3 -0.095 3.865 3.960 0.000 0.000 0.353 54 G C -1.806 173.099 174.900 0.009 0.000 1.358 54 G CA -0.917 44.192 45.100 0.015 0.000 0.995 54 G HN -0.071 nan 8.290 nan 0.000 0.611 55 D N 0.375 120.779 120.400 0.007 0.000 2.390 55 D HA 0.375 5.015 4.640 0.000 0.000 0.236 55 D C -0.327 175.973 176.300 0.001 0.000 1.189 55 D CA 0.600 54.601 54.000 0.001 0.000 0.887 55 D CB 0.757 41.555 40.800 -0.004 0.000 1.198 55 D HN 0.298 nan 8.370 nan 0.000 0.444 56 D N 0.453 120.852 120.400 -0.001 0.000 2.492 56 D HA 0.202 4.842 4.640 0.000 0.000 0.248 56 D C -0.554 175.744 176.300 -0.004 0.000 1.101 56 D CA -0.330 53.670 54.000 -0.001 0.000 0.840 56 D CB 1.507 42.306 40.800 -0.001 0.000 1.209 56 D HN 0.019 nan 8.370 nan 0.000 0.524 57 T N 2.759 117.311 114.554 -0.004 0.000 2.743 57 T HA 0.172 4.522 4.350 0.000 0.000 0.293 57 T C 1.386 176.083 174.700 -0.005 0.000 0.945 57 T CA -0.360 61.737 62.100 -0.005 0.000 1.030 57 T CB 0.955 69.820 68.868 -0.004 0.000 0.912 57 T HN 0.098 nan 8.240 nan 0.000 0.483 58 L N 2.549 123.769 121.223 -0.006 0.000 2.529 58 L HA 0.534 4.875 4.340 0.000 0.000 0.223 58 L C 1.053 177.919 176.870 -0.007 0.000 1.113 58 L CA 0.390 55.227 54.840 -0.006 0.000 0.861 58 L CB -0.302 41.753 42.059 -0.006 0.000 1.012 58 L HN 0.795 nan 8.230 nan 0.000 0.461 59 A N -1.499 121.315 122.820 -0.009 0.000 2.594 59 A HA 0.728 5.048 4.320 0.000 0.000 0.296 59 A C -0.660 176.916 177.584 -0.013 0.000 1.056 59 A CA 0.039 52.070 52.037 -0.011 0.000 0.693 59 A CB 1.000 19.990 19.000 -0.016 0.000 1.278 59 A HN -0.005 nan 8.150 nan 0.000 0.408 60 S N -0.199 115.495 115.700 -0.010 0.000 2.615 60 S HA 0.994 5.465 4.470 0.000 0.000 0.269 60 S C -0.687 173.909 174.600 -0.007 0.000 1.161 60 S CA -0.153 58.041 58.200 -0.010 0.000 0.817 60 S CB 1.378 64.579 63.200 0.003 0.000 1.131 60 S HN 2.604 nan 8.310 nan 0.000 0.467 61 A N 1.154 123.969 122.820 -0.008 0.000 2.517 61 A HA 0.747 5.067 4.320 0.000 0.000 0.297 61 A C -1.448 176.148 177.584 0.019 0.000 1.050 61 A CA -0.518 51.517 52.037 -0.003 0.000 0.694 61 A CB 1.301 20.268 19.000 -0.055 0.000 1.277 61 A HN 0.989 nan 8.150 nan 0.000 0.400 62 H N 1.583 120.620 119.070 -0.056 0.000 2.524 62 H HA 0.445 5.001 4.556 0.000 0.000 0.353 62 H C 1.242 176.527 175.328 -0.071 0.000 1.136 62 H CA 0.302 56.307 56.048 -0.072 0.000 1.193 62 H CB 2.382 32.084 29.762 -0.100 0.000 1.558 62 H HN 0.781 nan 8.280 nan 0.000 0.515 63 S N 2.117 117.742 115.700 -0.125 0.000 2.442 63 S HA -0.194 4.276 4.470 0.000 0.000 0.236 63 S C 1.923 176.643 174.600 0.201 0.000 1.007 63 S CA 1.269 59.483 58.200 0.025 0.000 0.965 63 S CB -0.295 62.937 63.200 0.053 0.000 0.773 63 S HN 0.622 nan 8.310 nan 0.000 0.504 64 S N 3.380 119.281 115.700 0.335 0.000 2.345 64 S HA -0.165 4.305 4.470 0.000 0.000 0.219 64 S C 1.516 176.184 174.600 0.114 0.000 1.031 64 S CA 0.971 59.243 58.200 0.121 0.000 0.984 64 S CB -1.077 61.947 63.200 -0.294 0.000 0.874 64 S HN 0.768 nan 8.310 nan 0.000 0.451 65 D N 1.133 121.585 120.400 0.086 0.000 2.370 65 D HA 0.001 4.641 4.640 0.000 0.000 0.256 65 D C 1.368 177.793 176.300 0.208 0.000 1.197 65 D CA 0.013 54.078 54.000 0.108 0.000 0.922 65 D CB -0.056 40.796 40.800 0.088 0.000 0.911 65 D HN 0.350 nan 8.370 nan 0.000 0.517 66 L N 0.918 122.248 121.223 0.177 0.000 2.202 66 L HA 0.173 4.513 4.340 0.000 0.000 0.205 66 L C 2.495 179.556 176.870 0.318 0.000 1.083 66 L CA 1.084 56.021 54.840 0.161 0.000 0.790 66 L CB -0.647 41.355 42.059 -0.095 0.000 0.942 66 L HN 0.105 nan 8.230 nan 0.000 0.452 67 A N -0.784 122.220 122.820 0.306 0.000 1.978 67 A HA -0.288 4.032 4.320 0.000 0.000 0.220 67 A C 2.208 179.904 177.584 0.187 0.000 1.170 67 A CA 1.736 53.945 52.037 0.288 0.000 0.636 67 A CB -0.740 18.379 19.000 0.198 0.000 0.810 67 A HN 0.582 nan 8.150 nan 0.000 0.448 68 E N -1.739 118.534 120.200 0.123 0.000 2.393 68 E HA -0.220 4.131 4.350 0.000 0.000 0.201 68 E C 0.486 176.925 176.600 -0.267 0.000 1.025 68 E CA 1.179 57.530 56.400 -0.081 0.000 0.856 68 E CB -0.148 29.468 29.700 -0.140 0.000 0.771 68 E HN 0.819 nan 8.360 nan 0.000 0.526 69 Y N -1.692 118.663 120.300 0.092 0.000 2.500 69 Y HA 0.344 4.894 4.550 0.000 0.000 0.246 69 Y C 1.109 177.094 175.900 0.143 0.000 1.146 69 Y CA 0.200 58.356 58.100 0.094 0.000 1.230 69 Y CB 1.840 40.343 38.460 0.071 0.000 1.214 69 Y HN 0.118 nan 8.280 nan 0.000 0.526 70 G N -1.083 107.886 108.800 0.281 0.000 2.147 70 G HA2 -0.219 3.741 3.960 0.000 0.000 0.128 70 G HA3 -0.219 3.741 3.960 0.000 0.000 0.128 70 G C -0.350 174.797 174.900 0.410 0.000 1.026 70 G CA -0.709 44.564 45.100 0.289 0.000 0.693 70 G HN 0.300 nan 8.290 nan 0.000 0.499 71 W N 1.211 122.572 121.300 0.103 0.000 2.335 71 W HA 0.606 5.266 4.660 0.000 0.000 0.306 71 W C 0.380 176.876 176.519 -0.038 0.000 1.216 71 W CA -0.165 57.157 57.345 -0.039 0.000 1.237 71 W CB 1.049 30.480 29.460 -0.048 0.000 1.243 71 W HN 0.256 nan 8.180 nan 0.000 0.493 72 E N 3.730 123.575 120.200 -0.591 0.000 2.693 72 E HA 0.289 4.639 4.350 0.000 0.000 0.214 72 E C -0.220 175.720 176.600 -1.099 0.000 0.990 72 E CA -0.037 56.056 56.400 -0.513 0.000 1.047 72 E CB 0.503 30.093 29.700 -0.183 0.000 1.039 72 E HN 0.371 nan 8.360 nan 0.000 0.475 73 A N 0.931 122.798 122.820 -1.588 0.000 2.344 73 A HA 0.717 5.037 4.320 0.000 0.000 0.307 73 A C -2.638 174.672 177.584 -0.458 0.000 1.151 73 A CA -1.562 49.706 52.037 -1.280 0.000 0.842 73 A CB 0.606 18.775 19.000 -1.385 0.000 1.350 73 A HN -0.008 nan 8.150 nan 0.000 0.459 74 P HA 0.121 nan 4.420 nan 0.000 0.270 74 P C 0.522 177.946 177.300 0.206 0.000 1.227 74 P CA 0.643 63.696 63.100 -0.079 0.000 0.788 74 P CB 0.423 31.998 31.700 -0.207 0.000 0.926 75 T N -3.552 111.079 114.554 0.127 0.000 3.132 75 T HA 0.307 4.657 4.350 0.000 0.000 0.274 75 T C 0.978 175.715 174.700 0.061 0.000 1.011 75 T CA -0.113 62.097 62.100 0.184 0.000 0.899 75 T CB -0.439 68.589 68.868 0.267 0.000 1.089 75 T HN 0.420 nan 8.240 nan 0.000 0.543 76 G N 2.109 110.920 108.800 0.019 0.000 4.291 76 G HA2 0.467 4.427 3.960 0.000 0.000 0.304 76 G HA3 0.467 4.427 3.960 0.000 0.000 0.304 76 G C -0.338 174.591 174.900 0.048 0.000 1.264 76 G CA -0.817 44.283 45.100 0.001 0.000 1.039 76 G HN 0.606 nan 8.290 nan 0.000 0.578 77 N N -1.517 117.238 118.700 0.091 0.000 2.761 77 N HA 0.440 5.180 4.740 0.000 0.000 0.283 77 N C 1.276 176.852 175.510 0.109 0.000 1.377 77 N CA -1.098 52.027 53.050 0.125 0.000 0.791 77 N CB 0.713 39.309 38.487 0.181 0.000 1.540 77 N HN -0.243 nan 8.380 nan 0.000 0.539 78 M N -0.762 118.916 119.600 0.130 0.000 2.065 78 M HA -0.023 4.457 4.480 0.000 0.000 0.259 78 M C -0.875 175.450 176.300 0.042 0.000 1.069 78 M CA 1.940 57.282 55.300 0.070 0.000 1.110 78 M CB -2.311 30.303 32.600 0.024 0.000 1.328 78 M HN 0.478 nan 8.290 nan 0.000 0.405 79 P HA -0.098 nan 4.420 nan 0.000 0.218 79 P C 1.880 179.225 177.300 0.074 0.000 1.148 79 P CA 1.421 64.476 63.100 -0.074 0.000 0.822 79 P CB -0.059 31.622 31.700 -0.032 0.000 0.784 80 S N -0.818 114.901 115.700 0.032 0.000 2.348 80 S HA -0.166 4.304 4.470 0.000 0.000 0.221 80 S C 1.999 176.556 174.600 -0.072 0.000 1.033 80 S CA 1.427 59.556 58.200 -0.120 0.000 1.010 80 S CB -1.104 62.102 63.200 0.011 0.000 0.891 80 S HN 0.065 nan 8.310 nan 0.000 0.442 81 A N 0.386 123.211 122.820 0.007 0.000 1.892 81 A HA -0.148 4.172 4.320 0.000 0.000 0.218 81 A C 2.035 179.641 177.584 0.036 0.000 1.188 81 A CA 2.038 54.079 52.037 0.006 0.000 0.631 81 A CB -1.437 17.578 19.000 0.024 0.000 0.822 81 A HN 0.787 nan 8.150 nan 0.000 0.447 82 Y N 0.569 120.880 120.300 0.019 0.000 2.081 82 Y HA -0.243 4.307 4.550 0.000 0.000 0.280 82 Y C 2.043 177.965 175.900 0.037 0.000 1.163 82 Y CA 2.193 60.344 58.100 0.085 0.000 1.135 82 Y CB -0.369 38.226 38.460 0.226 0.000 0.970 82 Y HN 0.231 nan 8.280 nan 0.000 0.498 83 L N -0.754 120.600 121.223 0.218 0.000 2.042 83 L HA -0.264 4.076 4.340 0.000 0.000 0.210 83 L C 2.341 179.107 176.870 -0.175 0.000 1.076 83 L CA 1.890 56.722 54.840 -0.014 0.000 0.749 83 L CB -1.015 40.936 42.059 -0.180 0.000 0.893 83 L HN 0.242 nan 8.230 nan 0.000 0.432 84 T N -0.407 114.048 114.554 -0.164 0.000 2.867 84 T HA -0.104 4.246 4.350 0.000 0.000 0.268 84 T C 1.849 176.452 174.700 -0.162 0.000 1.057 84 T CA 1.231 63.236 62.100 -0.159 0.000 1.136 84 T CB -0.445 68.342 68.868 -0.135 0.000 0.874 84 T HN 0.578 nan 8.240 nan 0.000 0.466 85 G N 1.493 110.181 108.800 -0.187 0.000 2.404 85 G HA2 -0.114 3.846 3.960 0.000 0.000 0.215 85 G HA3 -0.114 3.846 3.960 0.000 0.000 0.215 85 G C 1.503 176.258 174.900 -0.242 0.000 1.174 85 G CA 0.652 45.629 45.100 -0.205 0.000 0.780 85 G HN 0.422 nan 8.290 nan 0.000 0.537 86 L N 0.241 121.261 121.223 -0.338 0.000 2.046 86 L HA 0.048 4.388 4.340 0.000 0.000 0.208 86 L C 2.498 179.247 176.870 -0.201 0.000 1.077 86 L CA 1.565 56.231 54.840 -0.290 0.000 0.747 86 L CB -0.620 41.256 42.059 -0.306 0.000 0.896 86 L HN 0.186 nan 8.230 nan 0.000 0.432 87 L N 0.089 121.187 121.223 -0.209 0.000 2.017 87 L HA -0.089 4.251 4.340 0.000 0.000 0.208 87 L C 2.522 179.306 176.870 -0.142 0.000 1.073 87 L CA 2.228 56.944 54.840 -0.207 0.000 0.745 87 L CB -1.330 40.584 42.059 -0.242 0.000 0.894 87 L HN 0.299 nan 8.230 nan 0.000 0.432 88 A N -0.623 122.124 122.820 -0.122 0.000 1.902 88 A HA -0.049 4.271 4.320 0.000 0.000 0.217 88 A C 2.348 179.884 177.584 -0.081 0.000 1.181 88 A CA 1.510 53.496 52.037 -0.085 0.000 0.623 88 A CB -1.587 17.366 19.000 -0.078 0.000 0.818 88 A HN 0.543 nan 8.150 nan 0.000 0.443 89 G N -0.019 108.720 108.800 -0.102 0.000 2.440 89 G HA2 -0.203 3.757 3.960 0.000 0.000 0.218 89 G HA3 -0.203 3.757 3.960 0.000 0.000 0.218 89 G C 1.560 176.416 174.900 -0.073 0.000 1.154 89 G CA 1.119 46.166 45.100 -0.089 0.000 0.767 89 G HN 0.440 nan 8.290 nan 0.000 0.552 90 L N -0.377 120.795 121.223 -0.084 0.000 2.017 90 L HA -0.052 4.288 4.340 0.000 0.000 0.208 90 L C 3.176 180.018 176.870 -0.046 0.000 1.073 90 L CA 1.167 55.968 54.840 -0.065 0.000 0.745 90 L CB -0.388 41.623 42.059 -0.080 0.000 0.894 90 L HN 0.141 nan 8.230 nan 0.000 0.432 91 R N -0.063 120.408 120.500 -0.048 0.000 2.096 91 R HA -0.141 4.199 4.340 0.000 0.000 0.235 91 R C 2.446 178.732 176.300 -0.023 0.000 1.127 91 R CA 1.245 57.329 56.100 -0.027 0.000 0.968 91 R CB -0.506 29.781 30.300 -0.022 0.000 0.861 91 R HN 0.376 nan 8.270 nan 0.000 0.440 92 A N 1.064 123.865 122.820 -0.032 0.000 1.858 92 A HA -0.209 4.111 4.320 0.000 0.000 0.216 92 A C 2.069 179.640 177.584 -0.022 0.000 1.190 92 A CA 1.177 53.199 52.037 -0.026 0.000 0.617 92 A CB -0.384 18.596 19.000 -0.033 0.000 0.827 92 A HN 0.209 nan 8.150 nan 0.000 0.443 93 Q N -0.527 119.258 119.800 -0.025 0.000 2.061 93 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 93 Q C 1.981 177.973 176.000 -0.014 0.000 0.984 93 Q CA 1.561 57.352 55.803 -0.020 0.000 0.846 93 Q CB -0.431 28.294 28.738 -0.023 0.000 0.902 93 Q HN 0.632 nan 8.270 nan 0.000 0.421 94 E N 0.381 120.573 120.200 -0.013 0.000 2.118 94 E HA -0.133 4.217 4.350 0.000 0.000 0.195 94 E C 1.658 178.255 176.600 -0.005 0.000 0.992 94 E CA 1.128 57.524 56.400 -0.006 0.000 0.804 94 E CB -0.170 29.528 29.700 -0.003 0.000 0.741 94 E HN 0.330 nan 8.360 nan 0.000 0.458 95 A N -0.358 122.458 122.820 -0.007 0.000 2.235 95 A HA 0.207 4.527 4.320 0.000 0.000 0.208 95 A C 1.625 179.206 177.584 -0.005 0.000 1.172 95 A CA 1.207 53.241 52.037 -0.005 0.000 0.786 95 A CB -0.252 18.744 19.000 -0.006 0.000 0.804 95 A HN 0.292 nan 8.150 nan 0.000 0.479 96 G N -1.859 106.937 108.800 -0.006 0.000 2.141 96 G HA2 -0.179 3.781 3.960 0.000 0.000 0.231 96 G HA3 -0.179 3.781 3.960 0.000 0.000 0.231 96 G C 0.077 174.973 174.900 -0.007 0.000 0.984 96 G CA 0.045 45.142 45.100 -0.006 0.000 0.660 96 G HN 0.780 nan 8.290 nan 0.000 0.525 97 V N 0.734 120.642 119.914 -0.009 0.000 2.461 97 V HA 0.397 4.517 4.120 0.000 0.000 0.275 97 V C 1.117 177.205 176.094 -0.011 0.000 1.047 97 V CA 0.330 62.624 62.300 -0.010 0.000 0.955 97 V CB 1.471 33.287 31.823 -0.012 0.000 0.988 97 V HN 0.434 nan 8.190 nan 0.000 0.471 98 E N 2.955 123.151 120.200 -0.008 0.000 2.399 98 E HA 0.138 4.488 4.350 0.000 0.000 0.205 98 E C 0.242 176.839 176.600 -0.005 0.000 0.906 98 E CA 0.152 56.548 56.400 -0.007 0.000 0.998 98 E CB 0.931 30.629 29.700 -0.005 0.000 1.002 98 E HN 0.923 nan 8.360 nan 0.000 0.501 99 E N 0.190 120.388 120.200 -0.003 0.000 2.408 99 E HA 0.764 5.114 4.350 0.000 0.000 0.275 99 E C -1.242 175.359 176.600 0.002 0.000 0.935 99 E CA -1.153 55.248 56.400 0.002 0.000 0.775 99 E CB 2.445 32.148 29.700 0.006 0.000 1.277 99 E HN -0.005 nan 8.360 nan 0.000 0.455 100 A N 0.832 123.657 122.820 0.007 0.000 2.601 100 A HA 0.578 4.898 4.320 0.000 0.000 0.291 100 A C -1.553 176.041 177.584 0.017 0.000 1.075 100 A CA -0.704 51.337 52.037 0.007 0.000 0.671 100 A CB 1.634 20.633 19.000 -0.001 0.000 1.277 100 A HN 0.345 nan 8.150 nan 0.000 0.417 101 V N 1.006 120.929 119.914 0.016 0.000 2.513 101 V HA 0.508 4.628 4.120 0.000 0.000 0.299 101 V C -0.273 175.837 176.094 0.027 0.000 1.035 101 V CA -0.598 61.717 62.300 0.026 0.000 0.889 101 V CB 1.472 33.307 31.823 0.020 0.000 0.988 101 V HN 0.906 nan 8.190 nan 0.000 0.440 102 L N 4.077 125.329 121.223 0.048 0.000 2.418 102 L HA 0.400 4.740 4.340 0.000 0.000 0.274 102 L C -0.131 176.759 176.870 0.034 0.000 1.135 102 L CA 0.636 55.507 54.840 0.051 0.000 0.870 102 L CB 0.386 42.508 42.059 0.105 0.000 1.154 102 L HN 0.750 nan 8.230 nan 0.000 0.462 103 D N 5.429 125.833 120.400 0.006 0.000 2.414 103 D HA 0.170 4.810 4.640 0.000 0.000 0.232 103 D C 0.540 176.820 176.300 -0.032 0.000 1.070 103 D CA -0.367 53.626 54.000 -0.013 0.000 0.839 103 D CB 0.869 41.654 40.800 -0.024 0.000 1.079 103 D HN 0.644 nan 8.370 nan 0.000 0.521 104 I N 1.319 121.864 120.570 -0.042 0.000 3.891 104 I HA 0.420 4.590 4.170 0.000 0.000 0.331 104 I C 1.103 177.176 176.117 -0.073 0.000 1.406 104 I CA -0.322 60.931 61.300 -0.079 0.000 1.139 104 I CB -0.017 37.903 38.000 -0.133 0.000 1.056 104 I HN 0.434 nan 8.210 nan 0.000 0.399 105 G N 2.935 111.700 108.800 -0.059 0.000 2.672 105 G HA2 -0.350 3.611 3.960 0.000 0.000 0.324 105 G HA3 -0.350 3.611 3.960 0.000 0.000 0.324 105 G C 0.414 175.283 174.900 -0.051 0.000 1.286 105 G CA 0.748 45.812 45.100 -0.059 0.000 1.004 105 G HN 0.425 nan 8.290 nan 0.000 0.548 106 L N 1.531 122.726 121.223 -0.047 0.000 2.629 106 L HA 0.233 4.573 4.340 0.000 0.000 0.230 106 L C 1.176 178.021 176.870 -0.042 0.000 1.151 106 L CA -0.180 54.638 54.840 -0.036 0.000 0.924 106 L CB -0.624 41.420 42.059 -0.026 0.000 1.137 106 L HN 0.336 nan 8.230 nan 0.000 0.457 107 N N -0.830 117.833 118.700 -0.062 0.000 2.381 107 N HA 0.171 4.911 4.740 0.000 0.000 0.254 107 N C -0.170 175.291 175.510 -0.081 0.000 1.264 107 N CA -0.021 52.981 53.050 -0.079 0.000 0.942 107 N CB 0.670 39.088 38.487 -0.115 0.000 1.190 107 N HN -0.068 nan 8.380 nan 0.000 0.495 108 S N 0.597 116.243 115.700 -0.089 0.000 2.489 108 S HA 0.314 4.785 4.470 0.000 0.000 0.291 108 S C -2.227 172.306 174.600 -0.112 0.000 1.151 108 S CA -1.031 57.128 58.200 -0.068 0.000 1.082 108 S CB 1.548 64.725 63.200 -0.038 0.000 1.019 108 S HN 0.404 nan 8.310 nan 0.000 0.492 109 P HA 0.090 nan 4.420 nan 0.000 0.286 109 P C -0.473 176.947 177.300 0.199 0.000 1.577 109 P CA 0.074 63.206 63.100 0.053 0.000 0.805 109 P CB -0.815 30.999 31.700 0.190 0.000 1.706 110 T N 2.411 117.001 114.554 0.061 0.000 2.888 110 T HA 0.137 4.487 4.350 0.000 0.000 0.301 110 T C -2.200 172.657 174.700 0.260 0.000 1.001 110 T CA -0.947 61.223 62.100 0.117 0.000 1.147 110 T CB -0.134 68.753 68.868 0.031 0.000 0.931 110 T HN 0.032 nan 8.240 nan 0.000 0.541 111 P HA 0.174 nan 4.420 nan 0.000 0.266 111 P C 1.029 178.439 177.300 0.182 0.000 1.195 111 P CA 0.660 63.889 63.100 0.216 0.000 0.768 111 P CB 0.277 32.031 31.700 0.089 0.000 0.838 112 G N 1.452 110.378 108.800 0.210 0.000 2.166 112 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 112 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 112 G C 0.532 175.495 174.900 0.106 0.000 0.986 112 G CA 0.238 45.413 45.100 0.126 0.000 0.683 112 G HN 0.565 nan 8.290 nan 0.000 0.527 113 S N -0.793 114.999 115.700 0.152 0.000 2.617 113 S HA 0.348 4.818 4.470 0.000 0.000 0.259 113 S C 1.636 176.237 174.600 0.002 0.000 1.301 113 S CA 0.311 58.515 58.200 0.007 0.000 0.984 113 S CB 0.974 64.092 63.200 -0.138 0.000 0.954 113 S HN 0.417 nan 8.310 nan 0.000 0.572 114 K N 0.642 121.015 120.400 -0.044 0.000 2.155 114 K HA -0.067 4.253 4.320 0.000 0.000 0.203 114 K C 2.003 178.575 176.600 -0.046 0.000 1.052 114 K CA 1.128 57.403 56.287 -0.021 0.000 0.948 114 K CB -0.448 32.038 32.500 -0.024 0.000 0.728 114 K HN 0.558 nan 8.250 nan 0.000 0.448 115 V N -1.300 118.523 119.914 -0.152 0.000 2.490 115 V HA -0.199 3.921 4.120 0.000 0.000 0.250 115 V C 1.879 177.919 176.094 -0.089 0.000 1.061 115 V CA 1.460 63.649 62.300 -0.186 0.000 1.064 115 V CB -0.972 30.653 31.823 -0.329 0.000 0.670 115 V HN 0.153 nan 8.190 nan 0.000 0.461 116 F N 1.005 120.960 119.950 0.008 0.000 2.367 116 F HA 0.203 4.730 4.527 0.000 0.000 0.298 116 F C 2.707 178.527 175.800 0.034 0.000 1.094 116 F CA 0.678 58.689 58.000 0.017 0.000 1.409 116 F CB -0.257 38.758 39.000 0.024 0.000 1.064 116 F HN 0.243 nan 8.300 nan 0.000 0.528 117 A N 0.740 123.689 122.820 0.216 0.000 1.898 117 A HA -0.125 4.195 4.320 0.000 0.000 0.216 117 A C 2.099 179.761 177.584 0.130 0.000 1.181 117 A CA 1.199 53.364 52.037 0.213 0.000 0.620 117 A CB -0.900 18.208 19.000 0.180 0.000 0.819 117 A HN 0.365 nan 8.150 nan 0.000 0.442 118 I N -0.498 120.102 120.570 0.051 0.000 2.208 118 I HA -0.326 3.844 4.170 0.000 0.000 0.245 118 I C 2.825 178.914 176.117 -0.047 0.000 1.097 118 I CA 1.912 63.193 61.300 -0.033 0.000 1.363 118 I CB -0.350 37.624 38.000 -0.043 0.000 1.051 118 I HN 0.551 nan 8.210 nan 0.000 0.413 119 Q N 0.978 120.797 119.800 0.033 0.000 2.084 119 Q HA -0.272 4.068 4.340 0.000 0.000 0.202 119 Q C 2.140 178.118 176.000 -0.036 0.000 0.978 119 Q CA 1.725 57.546 55.803 0.030 0.000 0.844 119 Q CB -0.035 28.791 28.738 0.146 0.000 0.898 119 Q HN 0.480 nan 8.270 nan 0.000 0.426 120 E N -0.824 119.382 120.200 0.009 0.000 2.051 120 E HA -0.169 4.182 4.350 0.000 0.000 0.192 120 E C 1.855 178.374 176.600 -0.135 0.000 0.991 120 E CA 1.040 57.443 56.400 0.004 0.000 0.799 120 E CB -0.273 29.560 29.700 0.221 0.000 0.748 120 E HN 0.558 nan 8.360 nan 0.000 0.449 121 G N 0.866 109.421 108.800 -0.407 0.000 2.459 121 G HA2 -0.312 3.648 3.960 0.000 0.000 0.217 121 G HA3 -0.312 3.648 3.960 0.000 0.000 0.217 121 G C 1.659 176.319 174.900 -0.401 0.000 1.183 121 G CA 1.183 45.767 45.100 -0.859 0.000 0.776 121 G HN 0.413 nan 8.290 nan 0.000 0.552 122 A N 0.612 123.281 122.820 -0.252 0.000 1.940 122 A HA -0.001 4.319 4.320 0.000 0.000 0.219 122 A C 2.424 179.931 177.584 -0.128 0.000 1.176 122 A CA 1.453 53.394 52.037 -0.160 0.000 0.631 122 A CB -0.360 18.575 19.000 -0.108 0.000 0.814 122 A HN 0.417 nan 8.150 nan 0.000 0.446 123 I N -0.332 120.158 120.570 -0.134 0.000 2.252 123 I HA -0.201 3.969 4.170 0.000 0.000 0.245 123 I C 1.651 177.708 176.117 -0.100 0.000 1.102 123 I CA 1.356 62.583 61.300 -0.122 0.000 1.385 123 I CB -0.398 37.480 38.000 -0.205 0.000 1.064 123 I HN 0.234 nan 8.210 nan 0.000 0.414 124 D N 1.095 121.435 120.400 -0.100 0.000 2.219 124 D HA -0.078 4.563 4.640 0.000 0.000 0.205 124 D C 2.195 178.462 176.300 -0.055 0.000 0.970 124 D CA 1.199 55.167 54.000 -0.053 0.000 0.851 124 D CB 0.039 40.853 40.800 0.023 0.000 0.943 124 D HN 0.327 nan 8.370 nan 0.000 0.488 125 A N -0.090 122.678 122.820 -0.088 0.000 2.121 125 A HA 0.210 4.530 4.320 0.000 0.000 0.218 125 A C 1.897 179.449 177.584 -0.053 0.000 1.154 125 A CA 1.826 53.817 52.037 -0.077 0.000 0.679 125 A CB -0.051 18.888 19.000 -0.102 0.000 0.795 125 A HN 0.326 nan 8.150 nan 0.000 0.458 126 G N -2.818 105.952 108.800 -0.051 0.000 2.367 126 G HA2 -0.075 3.885 3.960 0.000 0.000 0.181 126 G HA3 -0.075 3.885 3.960 0.000 0.000 0.181 126 G C -0.148 174.734 174.900 -0.030 0.000 1.000 126 G CA -0.093 44.986 45.100 -0.035 0.000 0.693 126 G HN 0.294 nan 8.290 nan 0.000 0.480 127 L N 2.714 123.913 121.223 -0.039 0.000 2.462 127 L HA 0.367 4.707 4.340 0.000 0.000 0.272 127 L C 0.158 177.019 176.870 -0.016 0.000 1.166 127 L CA -0.214 54.608 54.840 -0.029 0.000 0.880 127 L CB 0.813 42.849 42.059 -0.038 0.000 1.142 127 L HN 0.160 nan 8.230 nan 0.000 0.473 128 D N 5.567 125.968 120.400 0.002 0.000 2.336 128 D HA 0.303 4.943 4.640 0.000 0.000 0.249 128 D C -0.523 175.801 176.300 0.041 0.000 1.213 128 D CA 0.112 54.127 54.000 0.025 0.000 0.870 128 D CB 0.539 41.351 40.800 0.020 0.000 1.076 128 D HN 0.316 nan 8.370 nan 0.000 0.483 129 I N 4.163 124.784 120.570 0.084 0.000 2.569 129 I HA 0.203 4.373 4.170 0.000 0.000 0.290 129 I C -2.406 173.828 176.117 0.195 0.000 1.088 129 I CA -2.267 59.095 61.300 0.103 0.000 1.047 129 I CB 2.548 40.588 38.000 0.067 0.000 1.237 129 I HN 0.019 nan 8.210 nan 0.000 0.421 130 P HA 0.068 nan 4.420 nan 0.000 0.261 130 P C -1.042 176.307 177.300 0.082 0.000 1.203 130 P CA 0.613 63.734 63.100 0.035 0.000 0.767 130 P CB 0.104 31.811 31.700 0.011 0.000 0.785 131 H N 1.608 120.660 119.070 -0.030 0.000 2.947 131 H HA 0.524 5.080 4.556 0.000 0.000 0.290 131 H C -1.448 173.830 175.328 -0.082 0.000 1.430 131 H CA -0.893 55.121 56.048 -0.056 0.000 1.189 131 H CB 1.440 31.170 29.762 -0.053 0.000 1.875 131 H HN 0.184 nan 8.280 nan 0.000 0.568 132 N N 0.620 119.318 118.700 -0.004 0.000 2.581 132 N HA 0.058 4.798 4.740 0.000 0.000 0.279 132 N C -0.354 175.150 175.510 -0.011 0.000 1.124 132 N CA -0.257 52.747 53.050 -0.077 0.000 0.833 132 N CB 1.472 39.881 38.487 -0.130 0.000 1.338 132 N HN 0.528 nan 8.380 nan 0.000 0.533 133 D N 1.134 121.581 120.400 0.078 0.000 2.172 133 D HA -0.214 4.426 4.640 0.000 0.000 0.196 133 D C 0.300 176.587 176.300 -0.022 0.000 0.999 133 D CA 1.610 55.640 54.000 0.049 0.000 0.856 133 D CB 0.150 40.983 40.800 0.055 0.000 0.934 133 D HN 0.736 nan 8.370 nan 0.000 0.453 134 D N -0.420 119.955 120.400 -0.043 0.000 2.538 134 D HA 0.031 4.671 4.640 0.000 0.000 0.234 134 D C 0.843 177.099 176.300 -0.075 0.000 1.191 134 D CA -0.131 53.842 54.000 -0.045 0.000 0.828 134 D CB 0.527 41.308 40.800 -0.031 0.000 0.981 134 D HN -0.006 nan 8.370 nan 0.000 0.490 135 V N -0.157 119.671 119.914 -0.143 0.000 3.432 135 V HA 0.259 4.379 4.120 0.000 0.000 0.298 135 V C 0.044 176.012 176.094 -0.209 0.000 1.464 135 V CA -0.144 62.021 62.300 -0.225 0.000 1.046 135 V CB 0.042 31.590 31.823 -0.458 0.000 0.887 135 V HN 0.244 nan 8.190 nan 0.000 0.441 136 L N 0.830 121.981 121.223 -0.120 0.000 2.416 136 L HA 0.758 5.099 4.340 0.000 0.000 0.262 136 L C 0.752 177.652 176.870 0.051 0.000 1.093 136 L CA -0.211 54.631 54.840 0.003 0.000 0.801 136 L CB 0.886 42.956 42.059 0.018 0.000 1.191 136 L HN 0.142 nan 8.230 nan 0.000 0.459 137 A N 0.584 123.457 122.820 0.088 0.000 2.346 137 A HA 0.102 4.422 4.320 0.000 0.000 0.252 137 A C 0.372 178.007 177.584 0.085 0.000 1.089 137 A CA -0.307 51.765 52.037 0.058 0.000 0.797 137 A CB 0.055 19.068 19.000 0.021 0.000 1.047 137 A HN 0.875 nan 8.150 nan 0.000 0.494 138 D N 0.236 120.677 120.400 0.069 0.000 3.038 138 D HA -0.074 4.566 4.640 0.000 0.000 0.243 138 D C 0.894 177.332 176.300 0.230 0.000 1.245 138 D CA -0.154 53.915 54.000 0.115 0.000 0.871 138 D CB -0.529 40.314 40.800 0.071 0.000 1.089 138 D HN 0.812 nan 8.370 nan 0.000 0.464 139 W N 0.362 121.637 121.300 -0.042 0.000 0.900 139 W HA -0.469 4.191 4.660 0.000 0.000 0.229 139 W C 1.069 177.537 176.519 -0.086 0.000 1.073 139 W CA 1.583 58.894 57.345 -0.057 0.000 1.115 139 W CB -1.118 28.330 29.460 -0.021 0.000 1.738 139 W HN 0.205 nan 8.180 nan 0.000 0.519 140 Q N 0.325 120.093 119.800 -0.052 0.000 2.061 140 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 140 Q C 2.040 177.918 176.000 -0.204 0.000 0.984 140 Q CA 2.381 58.070 55.803 -0.191 0.000 0.846 140 Q CB -0.823 27.886 28.738 -0.049 0.000 0.902 140 Q HN 0.608 nan 8.270 nan 0.000 0.421 141 R N -0.035 120.382 120.500 -0.139 0.000 2.115 141 R HA -0.090 4.250 4.340 0.000 0.000 0.230 141 R C 2.001 178.148 176.300 -0.256 0.000 1.111 141 R CA 1.580 57.563 56.100 -0.195 0.000 0.976 141 R CB 0.027 30.154 30.300 -0.287 0.000 0.870 141 R HN 0.214 nan 8.270 nan 0.000 0.445 142 T N 0.416 114.795 114.554 -0.292 0.000 2.746 142 T HA -0.095 4.255 4.350 0.000 0.000 0.267 142 T C 1.725 175.874 174.700 -0.918 0.000 1.039 142 T CA 1.306 63.164 62.100 -0.403 0.000 1.142 142 T CB -0.161 68.565 68.868 -0.237 0.000 0.866 142 T HN 0.351 nan 8.240 nan 0.000 0.444 143 R N 0.408 120.246 120.500 -1.103 0.000 2.152 143 R HA 0.054 4.394 4.340 0.000 0.000 0.232 143 R C 1.797 177.688 176.300 -0.681 0.000 1.117 143 R CA 0.991 56.284 56.100 -1.344 0.000 0.981 143 R CB -0.158 29.696 30.300 -0.744 0.000 0.870 143 R HN 0.541 nan 8.270 nan 0.000 0.451 144 G N -1.452 107.170 108.800 -0.297 0.000 2.143 144 G HA2 -0.221 3.739 3.960 0.000 0.000 0.175 144 G HA3 -0.221 3.739 3.960 0.000 0.000 0.175 144 G C 0.733 175.622 174.900 -0.018 0.000 1.004 144 G CA 0.115 45.194 45.100 -0.034 0.000 0.671 144 G HN 0.394 nan 8.290 nan 0.000 0.512 145 A N 0.905 123.736 122.820 0.018 0.000 1.902 145 A HA -0.021 4.299 4.320 0.000 0.000 0.217 145 A C 2.131 179.744 177.584 0.048 0.000 1.181 145 A CA 2.358 54.400 52.037 0.007 0.000 0.623 145 A CB -0.817 18.175 19.000 -0.014 0.000 0.818 145 A HN 1.327 nan 8.150 nan 0.000 0.443 146 H N -0.645 118.397 119.070 -0.048 0.000 2.426 146 H HA -0.088 4.468 4.556 0.000 0.000 0.298 146 H C 1.882 177.225 175.328 0.025 0.000 1.107 146 H CA 1.597 57.632 56.048 -0.021 0.000 1.298 146 H CB -0.866 28.872 29.762 -0.040 0.000 1.377 146 H HN 0.511 nan 8.280 nan 0.000 0.519 147 I N 0.560 120.813 120.570 -0.529 0.000 2.584 147 I HA -0.024 4.146 4.170 0.000 0.000 0.255 147 I C 2.566 178.617 176.117 -0.110 0.000 1.145 147 I CA 0.860 61.985 61.300 -0.291 0.000 1.462 147 I CB -0.314 37.487 38.000 -0.333 0.000 1.102 147 I HN 0.297 nan 8.210 nan 0.000 0.433 148 A N 0.581 123.327 122.820 -0.123 0.000 1.858 148 A HA -0.232 4.089 4.320 0.000 0.000 0.216 148 A C 2.133 179.676 177.584 -0.067 0.000 1.190 148 A CA 1.738 53.707 52.037 -0.114 0.000 0.617 148 A CB -0.714 18.232 19.000 -0.091 0.000 0.827 148 A HN 0.491 nan 8.150 nan 0.000 0.443 149 E N -1.575 118.614 120.200 -0.018 0.000 2.118 149 E HA -0.230 4.120 4.350 0.000 0.000 0.195 149 E C 1.850 178.490 176.600 0.068 0.000 0.992 149 E CA 1.431 57.840 56.400 0.016 0.000 0.804 149 E CB -0.306 29.416 29.700 0.036 0.000 0.741 149 E HN 0.747 nan 8.360 nan 0.000 0.458 150 Y N 1.950 122.204 120.300 -0.077 0.000 2.274 150 Y HA -0.193 4.357 4.550 0.000 0.000 0.290 150 Y C 1.819 177.674 175.900 -0.076 0.000 1.145 150 Y CA 1.332 59.393 58.100 -0.065 0.000 1.203 150 Y CB -0.109 38.308 38.460 -0.072 0.000 0.984 150 Y HN -0.025 nan 8.280 nan 0.000 0.533 151 D N -0.459 119.847 120.400 -0.158 0.000 2.347 151 D HA -0.120 4.520 4.640 0.000 0.000 0.213 151 D C 1.399 177.590 176.300 -0.180 0.000 0.985 151 D CA 0.506 54.347 54.000 -0.266 0.000 0.879 151 D CB 0.221 40.857 40.800 -0.274 0.000 0.919 151 D HN 0.364 nan 8.370 nan 0.000 0.526 152 E N 0.505 120.640 120.200 -0.107 0.000 2.150 152 E HA -0.088 4.262 4.350 0.000 0.000 0.193 152 E C 1.070 177.627 176.600 -0.072 0.000 0.985 152 E CA 0.779 57.133 56.400 -0.076 0.000 0.814 152 E CB -0.022 29.654 29.700 -0.040 0.000 0.752 152 E HN 0.385 nan 8.360 nan 0.000 0.466 153 Q N 0.278 120.035 119.800 -0.073 0.000 2.259 153 Q HA 0.062 4.402 4.340 0.000 0.000 0.228 153 Q C 0.700 176.627 176.000 -0.122 0.000 0.909 153 Q CA -0.472 55.294 55.803 -0.061 0.000 0.948 153 Q CB 0.099 28.836 28.738 -0.001 0.000 1.041 153 Q HN 0.174 nan 8.270 nan 0.000 0.445 154 L N 1.412 122.555 121.223 -0.135 0.000 2.064 154 L HA -0.299 4.041 4.340 0.000 0.000 0.244 154 L C 1.462 178.265 176.870 -0.110 0.000 1.012 154 L CA 2.722 57.475 54.840 -0.146 0.000 1.119 154 L CB -0.241 41.744 42.059 -0.123 0.000 1.029 154 L HN 0.641 nan 8.230 nan 0.000 0.481 155 E N -2.326 117.824 120.200 -0.084 0.000 4.280 155 E HA -0.225 4.125 4.350 0.000 0.000 0.363 155 E C -0.426 176.138 176.600 -0.061 0.000 0.588 155 E CA 1.105 57.468 56.400 -0.062 0.000 1.520 155 E CB -0.968 28.701 29.700 -0.052 0.000 1.861 155 E HN 0.717 nan 8.360 nan 0.000 0.402 156 E N 0.232 120.385 120.200 -0.079 0.000 2.343 156 E HA 0.311 4.661 4.350 0.000 0.000 0.286 156 E C -2.826 173.721 176.600 -0.088 0.000 0.915 156 E CA -1.744 54.615 56.400 -0.068 0.000 0.784 156 E CB 1.936 31.605 29.700 -0.053 0.000 1.251 156 E HN -0.062 nan 8.360 nan 0.000 0.407 157 P HA -0.102 nan 4.420 nan 0.000 0.260 157 P C 0.355 177.624 177.300 -0.051 0.000 1.172 157 P CA -0.003 63.051 63.100 -0.075 0.000 0.760 157 P CB 0.481 32.159 31.700 -0.037 0.000 0.773 158 L N 4.615 125.778 121.223 -0.099 0.000 2.201 158 L HA -0.034 4.306 4.340 0.000 0.000 0.212 158 L C 0.199 177.234 176.870 0.275 0.000 1.105 158 L CA 1.684 56.508 54.840 -0.025 0.000 0.775 158 L CB -0.639 41.326 42.059 -0.157 0.000 0.913 158 L HN 0.247 nan 8.230 nan 0.000 0.440 159 Y N -0.306 119.971 120.300 -0.039 0.000 2.335 159 Y HA 0.348 4.898 4.550 0.000 0.000 0.339 159 Y C 0.585 176.485 175.900 0.000 0.000 0.987 159 Y CA -1.742 56.361 58.100 0.006 0.000 1.140 159 Y CB 0.999 39.484 38.460 0.042 0.000 1.173 159 Y HN -0.117 nan 8.280 nan 0.000 0.486 160 S N 3.336 119.109 115.700 0.122 0.000 2.503 160 S HA 0.385 4.855 4.470 0.000 0.000 0.317 160 S C 1.191 175.829 174.600 0.064 0.000 1.162 160 S CA 0.671 58.909 58.200 0.063 0.000 1.124 160 S CB -0.945 62.272 63.200 0.028 0.000 1.207 160 S HN 1.110 nan 8.310 nan 0.000 0.538 161 G N 5.415 114.257 108.800 0.070 0.000 5.206 161 G HA2 -0.414 3.546 3.960 0.000 0.000 0.328 161 G HA3 -0.414 3.546 3.960 0.000 0.000 0.328 161 G C 0.366 175.335 174.900 0.114 0.000 1.382 161 G CA 0.618 45.757 45.100 0.066 0.000 0.994 161 G HN 0.794 nan 8.290 nan 0.000 0.800 162 D N -0.052 120.416 120.400 0.114 0.000 3.626 162 D HA -0.082 4.558 4.640 0.000 0.000 0.161 162 D C 0.788 177.258 176.300 0.283 0.000 0.951 162 D CA 2.889 56.996 54.000 0.179 0.000 0.883 162 D CB -0.749 40.203 40.800 0.254 0.000 0.444 162 D HN 1.434 nan 8.370 nan 0.000 0.396 163 F N -0.220 119.791 119.950 0.101 0.000 2.561 163 F HA 0.478 5.005 4.527 0.000 0.000 0.321 163 F C -0.424 175.419 175.800 0.072 0.000 1.065 163 F CA -0.678 57.358 58.000 0.060 0.000 0.934 163 F CB 1.702 40.720 39.000 0.030 0.000 1.215 163 F HN 0.684 nan 8.300 nan 0.000 0.471 164 D N 1.483 121.685 120.400 -0.330 0.000 10.615 164 D HA -0.199 4.441 4.640 0.000 0.000 0.361 164 D C -0.197 175.909 176.300 -0.323 0.000 3.007 164 D CA 1.058 54.785 54.000 -0.455 0.000 2.426 164 D CB -0.873 39.428 40.800 -0.831 0.000 1.099 164 D HN 1.056 nan 8.370 nan 0.000 1.009 165 A N 0.089 122.739 122.820 -0.283 0.000 2.026 165 A HA 0.646 4.966 4.320 0.000 0.000 0.201 165 A C 1.933 179.347 177.584 -0.283 0.000 1.318 165 A CA 1.050 52.953 52.037 -0.223 0.000 0.857 165 A CB -0.168 18.742 19.000 -0.149 0.000 0.939 165 A HN 1.423 nan 8.150 nan 0.000 0.476 166 A N 0.151 122.798 122.820 -0.288 0.000 2.423 166 A HA 0.445 4.765 4.320 0.000 0.000 0.246 166 A C -0.233 177.154 177.584 -0.330 0.000 1.278 166 A CA 0.240 52.116 52.037 -0.268 0.000 0.903 166 A CB -0.295 18.593 19.000 -0.187 0.000 0.997 166 A HN 0.415 nan 8.150 nan 0.000 0.510 167 D N -1.521 118.585 120.400 -0.491 0.000 9.888 167 D HA -0.177 4.463 4.640 0.000 0.000 0.356 167 D C -0.588 175.518 176.300 -0.323 0.000 2.948 167 D CA 1.190 54.859 54.000 -0.552 0.000 2.242 167 D CB -0.367 40.131 40.800 -0.505 0.000 1.138 167 D HN 0.299 nan 8.370 nan 0.000 1.101 168 L N 0.574 121.711 121.223 -0.143 0.000 2.504 168 L HA 0.259 4.599 4.340 0.000 0.000 0.265 168 L C -1.949 175.036 176.870 0.191 0.000 0.975 168 L CA -1.500 53.365 54.840 0.042 0.000 0.864 168 L CB 2.465 44.579 42.059 0.091 0.000 1.212 168 L HN 0.115 nan 8.230 nan 0.000 0.416 169 P HA 0.035 nan 4.420 nan 0.000 0.245 169 P C 0.709 178.145 177.300 0.227 0.000 1.206 169 P CA 0.450 63.629 63.100 0.132 0.000 0.781 169 P CB 0.564 32.266 31.700 0.004 0.000 0.994 170 E N -1.763 118.552 120.200 0.191 0.000 2.112 170 E HA -0.147 4.203 4.350 0.000 0.000 0.190 170 E C 1.810 178.576 176.600 0.278 0.000 0.979 170 E CA 0.853 57.362 56.400 0.182 0.000 0.814 170 E CB -0.888 28.875 29.700 0.104 0.000 0.762 170 E HN 0.456 nan 8.360 nan 0.000 0.460 171 H N -1.278 117.920 119.070 0.213 0.000 2.456 171 H HA -0.147 4.409 4.556 0.000 0.000 0.296 171 H C 1.741 177.304 175.328 0.392 0.000 1.079 171 H CA 0.847 57.040 56.048 0.242 0.000 1.322 171 H CB 0.034 29.922 29.762 0.211 0.000 1.388 171 H HN 0.210 nan 8.280 nan 0.000 0.538 172 F N 1.776 121.958 119.950 0.386 0.000 2.075 172 F HA -0.208 4.319 4.527 0.000 0.000 0.297 172 F C 1.983 177.896 175.800 0.188 0.000 1.113 172 F CA 1.760 59.945 58.000 0.309 0.000 1.218 172 F CB -0.442 38.637 39.000 0.132 0.000 0.984 172 F HN 0.171 nan 8.300 nan 0.000 0.472 173 D N 0.494 120.913 120.400 0.032 0.000 2.104 173 D HA -0.208 4.432 4.640 0.000 0.000 0.194 173 D C 2.049 178.338 176.300 -0.019 0.000 0.994 173 D CA 1.855 55.807 54.000 -0.080 0.000 0.830 173 D CB -0.558 40.285 40.800 0.072 0.000 0.959 173 D HN 0.529 nan 8.370 nan 0.000 0.452 174 E N 0.381 120.644 120.200 0.104 0.000 2.097 174 E HA -0.196 4.154 4.350 0.000 0.000 0.196 174 E C 2.176 178.847 176.600 0.120 0.000 1.000 174 E CA 0.560 57.038 56.400 0.129 0.000 0.804 174 E CB -0.120 29.695 29.700 0.193 0.000 0.740 174 E HN 0.115 nan 8.360 nan 0.000 0.454 175 L N 1.308 122.622 121.223 0.152 0.000 2.005 175 L HA -0.142 4.198 4.340 0.000 0.000 0.207 175 L C 2.529 179.374 176.870 -0.041 0.000 1.072 175 L CA 1.773 56.679 54.840 0.110 0.000 0.744 175 L CB -0.446 41.719 42.059 0.177 0.000 0.895 175 L HN -0.053 nan 8.230 nan 0.000 0.433 176 R N -0.408 119.974 120.500 -0.196 0.000 2.096 176 R HA -0.276 4.064 4.340 0.000 0.000 0.240 176 R C 2.227 178.493 176.300 -0.056 0.000 1.139 176 R CA 1.941 57.938 56.100 -0.172 0.000 0.952 176 R CB -0.440 29.668 30.300 -0.320 0.000 0.854 176 R HN 0.474 nan 8.270 nan 0.000 0.436 177 E N 0.075 120.253 120.200 -0.036 0.000 2.070 177 E HA -0.183 4.168 4.350 0.000 0.000 0.197 177 E C 1.653 178.267 176.600 0.023 0.000 1.004 177 E CA 2.626 59.033 56.400 0.011 0.000 0.805 177 E CB -0.456 29.262 29.700 0.029 0.000 0.744 177 E HN 0.430 nan 8.360 nan 0.000 0.451 178 T N 1.013 115.589 114.554 0.036 0.000 2.622 178 T HA -0.137 4.213 4.350 0.000 0.000 0.266 178 T C 1.861 176.580 174.700 0.032 0.000 1.047 178 T CA 1.635 63.770 62.100 0.058 0.000 1.159 178 T CB -0.431 68.501 68.868 0.106 0.000 0.863 178 T HN 0.159 nan 8.240 nan 0.000 0.422 179 L N 0.601 121.813 121.223 -0.018 0.000 2.263 179 L HA -0.026 4.314 4.340 0.000 0.000 0.216 179 L C 1.582 178.428 176.870 -0.040 0.000 1.111 179 L CA 0.854 55.649 54.840 -0.075 0.000 0.773 179 L CB -0.675 41.299 42.059 -0.142 0.000 0.906 179 L HN 0.274 nan 8.230 nan 0.000 0.439 180 L N 1.128 122.344 121.223 -0.012 0.000 2.777 180 L HA 0.111 4.451 4.340 0.000 0.000 0.244 180 L C -0.534 176.340 176.870 0.007 0.000 1.235 180 L CA -0.034 54.805 54.840 -0.002 0.000 1.062 180 L CB -0.824 41.241 42.059 0.010 0.000 1.340 180 L HN 0.353 nan 8.230 nan 0.000 0.439 181 D N -1.978 118.429 120.400 0.012 0.000 2.266 181 D HA 0.202 4.843 4.640 0.000 0.000 0.174 181 D C 0.194 176.513 176.300 0.033 0.000 1.096 181 D CA 0.190 54.203 54.000 0.021 0.000 0.853 181 D CB 0.273 41.087 40.800 0.023 0.000 3.128 181 D HN 0.136 nan 8.370 nan 0.000 0.484 182 G N 3.484 112.302 108.800 0.031 0.000 2.565 182 G HA2 -0.168 3.792 3.960 0.000 0.000 0.295 182 G HA3 -0.168 3.792 3.960 0.000 0.000 0.295 182 G C -0.077 174.859 174.900 0.060 0.000 1.165 182 G CA 1.864 46.988 45.100 0.040 0.000 0.977 182 G HN 1.993 nan 8.290 nan 0.000 0.546 183 D N -0.283 120.164 120.400 0.077 0.000 10.496 183 D HA -0.166 4.474 4.640 0.000 0.000 0.332 183 D C 0.275 176.648 176.300 0.121 0.000 2.867 183 D CA 0.973 55.043 54.000 0.117 0.000 2.479 183 D CB -0.508 40.416 40.800 0.208 0.000 1.069 183 D HN 1.027 nan 8.370 nan 0.000 0.863 184 I N 1.381 122.014 120.570 0.106 0.000 2.938 184 I HA -0.043 4.127 4.170 0.000 0.000 0.285 184 I C 1.758 177.962 176.117 0.145 0.000 1.182 184 I CA 0.529 61.878 61.300 0.081 0.000 1.388 184 I CB -0.583 37.428 38.000 0.019 0.000 1.390 184 I HN 0.803 nan 8.210 nan 0.000 0.600 185 E N 1.505 121.764 120.200 0.098 0.000 2.722 185 E HA -0.221 4.129 4.350 0.000 0.000 0.265 185 E C -0.854 175.809 176.600 0.105 0.000 1.081 185 E CA 0.326 56.791 56.400 0.108 0.000 0.781 185 E CB -0.853 28.936 29.700 0.148 0.000 1.372 185 E HN 0.415 nan 8.360 nan 0.000 0.423 186 L N 0.000 121.269 121.223 0.077 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.860 54.840 0.034 0.000 0.813 186 L CB 0.000 42.072 42.059 0.021 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502