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 1qvf_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 0.000 177.335 177.584 -0.415 0.000 1.274 1 A CA 0.000 51.745 52.037 -0.487 0.000 0.836 1 A CB 0.000 18.595 19.000 -0.676 0.000 0.831 2 T N 0.245 114.454 114.554 -0.575 0.000 2.896 2 T HA 0.427 4.777 4.350 0.000 0.000 0.263 2 T C 0.984 175.646 174.700 -0.064 0.000 1.050 2 T CA 1.696 63.664 62.100 -0.221 0.000 1.140 2 T CB -0.015 68.794 68.868 -0.099 0.000 0.877 2 T HN 1.386 nan 8.240 nan 0.000 0.457 3 G N 0.127 108.933 108.800 0.010 0.000 2.554 3 G HA2 0.451 4.411 3.960 0.000 0.000 0.306 3 G HA3 0.451 4.411 3.960 0.000 0.000 0.306 3 G C -2.403 172.546 174.900 0.082 0.000 1.320 3 G CA -0.806 44.322 45.100 0.046 0.000 0.800 3 G HN -0.186 nan 8.290 nan 0.000 0.481 4 P HA 0.039 nan 4.420 nan 0.000 0.218 4 P C 1.625 178.963 177.300 0.064 0.000 1.149 4 P CA 0.688 63.819 63.100 0.052 0.000 0.817 4 P CB 0.290 32.009 31.700 0.032 0.000 0.785 5 R N -2.001 118.542 120.500 0.072 0.000 2.246 5 R HA 0.022 4.362 4.340 0.000 0.000 0.199 5 R C 0.499 176.837 176.300 0.063 0.000 0.984 5 R CA -0.208 55.924 56.100 0.054 0.000 1.015 5 R CB -0.407 29.917 30.300 0.039 0.000 0.930 5 R HN 0.114 nan 8.270 nan 0.000 0.475 6 Y N 1.750 122.048 120.300 -0.003 0.000 2.712 6 Y HA -0.091 4.459 4.550 0.000 0.000 0.333 6 Y C -0.217 175.680 175.900 -0.004 0.000 1.225 6 Y CA 0.445 58.543 58.100 -0.003 0.000 1.499 6 Y CB 0.477 38.936 38.460 -0.002 0.000 1.288 6 Y HN -0.215 nan 8.280 nan 0.000 0.575 7 K N 4.877 124.932 120.400 -0.574 0.000 2.316 7 K HA 0.469 4.789 4.320 0.000 0.000 0.267 7 K C -1.974 174.444 176.600 -0.302 0.000 1.025 7 K CA -0.498 55.594 56.287 -0.325 0.000 0.896 7 K CB 0.655 32.994 32.500 -0.270 0.000 1.124 7 K HN 0.427 nan 8.250 nan 0.000 0.451 8 V N 7.419 127.320 119.914 -0.022 0.000 2.383 8 V HA 0.364 4.484 4.120 0.000 0.000 0.275 8 V C -1.909 174.191 176.094 0.011 0.000 1.036 8 V CA -1.853 60.495 62.300 0.081 0.000 0.889 8 V CB 0.991 32.900 31.823 0.144 0.000 0.985 8 V HN 0.825 nan 8.190 nan 0.000 0.459 9 P HA 0.127 nan 4.420 nan 0.000 0.269 9 P C 0.123 177.416 177.300 -0.013 0.000 1.217 9 P CA -0.106 62.989 63.100 -0.008 0.000 0.783 9 P CB 0.377 32.089 31.700 0.019 0.000 0.898 10 M N 1.374 120.940 119.600 -0.057 0.000 2.250 10 M HA 0.021 4.501 4.480 0.000 0.000 0.325 10 M C 2.014 178.324 176.300 0.017 0.000 1.084 10 M CA 0.417 55.675 55.300 -0.070 0.000 1.161 10 M CB 0.224 32.684 32.600 -0.234 0.000 1.481 10 M HN 0.399 nan 8.290 nan 0.000 0.449 11 R N 1.521 122.040 120.500 0.032 0.000 2.115 11 R HA -0.173 4.167 4.340 0.000 0.000 0.239 11 R C 1.756 178.112 176.300 0.095 0.000 1.133 11 R CA 2.051 58.186 56.100 0.058 0.000 0.935 11 R CB -0.066 30.264 30.300 0.050 0.000 0.853 11 R HN 0.595 nan 8.270 nan 0.000 0.433 12 R N -0.267 120.326 120.500 0.154 0.000 2.341 12 R HA -0.123 4.217 4.340 0.000 0.000 0.213 12 R C 2.057 178.473 176.300 0.194 0.000 1.082 12 R CA 0.848 57.052 56.100 0.174 0.000 1.017 12 R CB -0.098 30.320 30.300 0.198 0.000 0.860 12 R HN 0.101 nan 8.270 nan 0.000 0.473 13 R N 0.863 121.488 120.500 0.208 0.000 2.156 13 R HA 0.074 4.414 4.340 0.000 0.000 0.207 13 R C 1.787 178.145 176.300 0.097 0.000 1.040 13 R CA 0.884 57.086 56.100 0.171 0.000 1.013 13 R CB 0.088 30.483 30.300 0.159 0.000 0.931 13 R HN 0.005 nan 8.270 nan 0.000 0.465 14 R N 0.555 121.103 120.500 0.080 0.000 2.062 14 R HA -0.045 4.295 4.340 0.000 0.000 0.231 14 R C 1.680 178.012 176.300 0.054 0.000 1.136 14 R CA 1.872 58.009 56.100 0.061 0.000 0.948 14 R CB -0.264 30.069 30.300 0.055 0.000 0.845 14 R HN 0.348 nan 8.270 nan 0.000 0.430 15 E N 0.559 120.792 120.200 0.054 0.000 2.510 15 E HA -0.042 4.309 4.350 0.000 0.000 0.202 15 E C 0.402 177.023 176.600 0.036 0.000 1.072 15 E CA 0.430 56.855 56.400 0.042 0.000 0.883 15 E CB 0.006 29.730 29.700 0.039 0.000 0.818 15 E HN 0.393 nan 8.360 nan 0.000 0.548 16 A N 1.221 124.067 122.820 0.044 0.000 2.745 16 A HA -0.314 4.006 4.320 0.000 0.000 0.296 16 A C 1.173 178.768 177.584 0.019 0.000 1.500 16 A CA 1.380 53.438 52.037 0.035 0.000 0.766 16 A CB -1.657 17.360 19.000 0.027 0.000 1.030 16 A HN 0.414 nan 8.150 nan 0.000 0.489 17 R N -1.354 119.156 120.500 0.016 0.000 2.225 17 R HA 0.122 4.463 4.340 0.000 0.000 0.194 17 R C 0.056 176.325 176.300 -0.052 0.000 0.949 17 R CA 1.030 57.123 56.100 -0.011 0.000 1.088 17 R CB 0.358 30.656 30.300 -0.004 0.000 1.106 17 R HN 0.464 nan 8.270 nan 0.000 0.566 18 T N 1.256 115.764 114.554 -0.078 0.000 2.807 18 T HA 0.114 4.465 4.350 0.000 0.000 0.279 18 T C -1.110 173.465 174.700 -0.209 0.000 0.993 18 T CA -0.622 61.339 62.100 -0.233 0.000 0.970 18 T CB 2.150 70.710 68.868 -0.512 0.000 0.950 18 T HN -0.034 nan 8.240 nan 0.000 0.441 19 D N 2.257 122.546 120.400 -0.184 0.000 2.428 19 D HA 0.126 4.766 4.640 0.000 0.000 0.221 19 D C 0.178 176.410 176.300 -0.113 0.000 1.123 19 D CA -0.403 53.562 54.000 -0.058 0.000 0.869 19 D CB 0.475 41.267 40.800 -0.013 0.000 1.032 19 D HN 0.526 nan 8.370 nan 0.000 0.506 20 Y N 2.031 122.342 120.300 0.019 0.000 2.421 20 Y HA -0.128 4.423 4.550 0.000 0.000 0.292 20 Y C 2.335 178.185 175.900 -0.083 0.000 1.136 20 Y CA 0.850 58.926 58.100 -0.039 0.000 1.255 20 Y CB 0.096 38.509 38.460 -0.077 0.000 0.991 20 Y HN 0.611 nan 8.280 nan 0.000 0.552 21 H N -0.636 118.505 119.070 0.118 0.000 2.363 21 H HA -0.142 4.414 4.556 0.000 0.000 0.301 21 H C 2.056 177.405 175.328 0.036 0.000 1.074 21 H CA 1.588 57.678 56.048 0.070 0.000 1.354 21 H CB 0.018 29.810 29.762 0.051 0.000 1.397 21 H HN 0.431 nan 8.280 nan 0.000 0.516 22 Q N 1.069 120.942 119.800 0.122 0.000 2.123 22 Q HA -0.135 4.205 4.340 0.000 0.000 0.199 22 Q C 2.427 178.436 176.000 0.015 0.000 0.966 22 Q CA 0.919 56.755 55.803 0.055 0.000 0.845 22 Q CB 0.181 28.934 28.738 0.025 0.000 0.907 22 Q HN 0.219 nan 8.270 nan 0.000 0.439 23 R N 0.045 120.531 120.500 -0.024 0.000 2.091 23 R HA -0.197 4.143 4.340 0.000 0.000 0.238 23 R C 2.268 178.563 176.300 -0.008 0.000 1.136 23 R CA 1.468 57.538 56.100 -0.050 0.000 0.959 23 R CB -0.395 29.825 30.300 -0.133 0.000 0.856 23 R HN 0.327 nan 8.270 nan 0.000 0.437 24 L N 0.889 122.120 121.223 0.013 0.000 2.017 24 L HA -0.101 4.239 4.340 0.000 0.000 0.208 24 L C 2.135 179.016 176.870 0.019 0.000 1.073 24 L CA 1.845 56.694 54.840 0.016 0.000 0.745 24 L CB -0.527 41.534 42.059 0.003 0.000 0.894 24 L HN 0.078 nan 8.230 nan 0.000 0.432 25 R N -1.217 119.300 120.500 0.029 0.000 2.105 25 R HA -0.158 4.182 4.340 0.000 0.000 0.239 25 R C 2.087 178.398 176.300 0.019 0.000 1.135 25 R CA 1.313 57.431 56.100 0.030 0.000 0.967 25 R CB -0.480 29.845 30.300 0.041 0.000 0.861 25 R HN 0.263 nan 8.270 nan 0.000 0.442 26 L N 0.409 121.639 121.223 0.013 0.000 1.994 26 L HA -0.123 4.217 4.340 0.000 0.000 0.208 26 L C 1.979 178.852 176.870 0.005 0.000 1.071 26 L CA 1.676 56.520 54.840 0.006 0.000 0.745 26 L CB -0.866 41.190 42.059 -0.005 0.000 0.892 26 L HN 0.238 nan 8.230 nan 0.000 0.431 27 L N -0.792 120.433 121.223 0.004 0.000 2.353 27 L HA -0.205 4.135 4.340 0.000 0.000 0.220 27 L C 2.446 179.320 176.870 0.006 0.000 1.133 27 L CA 0.611 55.453 54.840 0.004 0.000 0.798 27 L CB -0.572 41.491 42.059 0.006 0.000 0.922 27 L HN 0.288 nan 8.230 nan 0.000 0.445 28 K N 0.287 120.692 120.400 0.009 0.000 2.103 28 K HA -0.165 4.155 4.320 0.000 0.000 0.207 28 K C 2.323 178.927 176.600 0.007 0.000 1.048 28 K CA 1.759 58.051 56.287 0.009 0.000 0.930 28 K CB -0.388 32.119 32.500 0.012 0.000 0.716 28 K HN 0.457 nan 8.250 nan 0.000 0.444 29 S N -0.129 115.575 115.700 0.007 0.000 2.440 29 S HA -0.091 4.379 4.470 0.000 0.000 0.238 29 S C 1.665 176.267 174.600 0.004 0.000 1.010 29 S CA 1.306 59.510 58.200 0.006 0.000 0.972 29 S CB -0.529 62.675 63.200 0.007 0.000 0.774 29 S HN 0.476 nan 8.310 nan 0.000 0.501 30 G N 0.845 109.647 108.800 0.004 0.000 2.168 30 G HA2 -0.293 3.667 3.960 0.000 0.000 0.263 30 G HA3 -0.293 3.667 3.960 0.000 0.000 0.263 30 G C 0.038 174.940 174.900 0.002 0.000 0.977 30 G CA 0.740 45.842 45.100 0.003 0.000 0.659 30 G HN 0.651 nan 8.290 nan 0.000 0.533 31 K N 0.229 120.630 120.400 0.002 0.000 2.168 31 K HA 0.546 4.867 4.320 0.000 0.000 0.239 31 K C -2.500 174.100 176.600 0.000 0.000 0.999 31 K CA -2.069 54.219 56.287 0.002 0.000 0.900 31 K CB 1.038 33.541 32.500 0.004 0.000 1.111 31 K HN -0.039 nan 8.250 nan 0.000 0.452 32 P HA 0.160 nan 4.420 nan 0.000 0.275 32 P C -1.013 176.284 177.300 -0.004 0.000 1.228 32 P CA -0.173 62.925 63.100 -0.004 0.000 0.786 32 P CB 0.646 32.343 31.700 -0.006 0.000 0.927 33 R N 1.688 122.183 120.500 -0.008 0.000 2.349 33 R HA 0.399 4.739 4.340 0.000 0.000 0.299 33 R C -0.503 175.788 176.300 -0.014 0.000 1.027 33 R CA -0.946 55.148 56.100 -0.010 0.000 0.958 33 R CB 0.617 30.908 30.300 -0.015 0.000 1.047 33 R HN 0.358 nan 8.270 nan 0.000 0.468 34 L N 4.689 125.904 121.223 -0.012 0.000 2.288 34 L HA 0.208 4.548 4.340 0.000 0.000 0.283 34 L C -0.830 176.025 176.870 -0.025 0.000 1.072 34 L CA -0.267 54.561 54.840 -0.020 0.000 0.862 34 L CB 1.161 43.211 42.059 -0.017 0.000 1.245 34 L HN 0.303 nan 8.230 nan 0.000 0.432 35 V N 5.602 125.498 119.914 -0.031 0.000 2.397 35 V HA 0.389 4.510 4.120 0.000 0.000 0.262 35 V C 0.885 176.950 176.094 -0.048 0.000 1.047 35 V CA 0.039 62.316 62.300 -0.039 0.000 1.003 35 V CB 0.237 32.038 31.823 -0.036 0.000 1.037 35 V HN 0.885 nan 8.190 nan 0.000 0.480 36 A N 7.660 130.447 122.820 -0.056 0.000 2.280 36 A HA 0.767 5.088 4.320 0.000 0.000 0.320 36 A C 0.027 177.565 177.584 -0.076 0.000 1.366 36 A CA -0.639 51.356 52.037 -0.070 0.000 0.938 36 A CB 0.212 19.164 19.000 -0.079 0.000 1.157 36 A HN 0.642 nan 8.150 nan 0.000 0.536 37 R N 1.889 122.345 120.500 -0.074 0.000 2.740 37 R HA 0.604 4.944 4.340 0.000 0.000 0.282 37 R C -0.758 175.498 176.300 -0.074 0.000 0.969 37 R CA -0.454 55.605 56.100 -0.069 0.000 0.918 37 R CB 2.007 32.275 30.300 -0.054 0.000 1.175 37 R HN 0.790 nan 8.270 nan 0.000 0.464 38 K N 0.038 120.402 120.400 -0.060 0.000 2.350 38 K HA 0.608 4.928 4.320 0.000 0.000 0.241 38 K C -0.476 176.108 176.600 -0.027 0.000 0.994 38 K CA -0.710 55.546 56.287 -0.051 0.000 0.839 38 K CB 2.417 34.888 32.500 -0.049 0.000 1.244 38 K HN 0.460 nan 8.250 nan 0.000 0.443 39 S N -0.350 115.344 115.700 -0.010 0.000 2.627 39 S HA 0.240 4.710 4.470 0.000 0.000 0.283 39 S C 0.218 174.818 174.600 0.000 0.000 1.127 39 S CA -0.712 57.497 58.200 0.016 0.000 0.863 39 S CB 1.136 64.378 63.200 0.070 0.000 1.121 39 S HN 0.640 nan 8.310 nan 0.000 0.479 40 N N 1.541 120.241 118.700 -0.000 0.000 2.149 40 N HA -0.040 4.700 4.740 0.000 0.000 0.188 40 N C 1.000 176.480 175.510 -0.051 0.000 1.019 40 N CA 1.392 54.432 53.050 -0.017 0.000 0.857 40 N CB -0.113 38.368 38.487 -0.010 0.000 0.997 40 N HN 0.550 nan 8.380 nan 0.000 0.426 41 K N -1.262 119.086 120.400 -0.086 0.000 2.370 41 K HA 0.129 4.449 4.320 0.000 0.000 0.194 41 K C 0.173 176.524 176.600 -0.416 0.000 1.070 41 K CA 0.237 56.371 56.287 -0.254 0.000 0.998 41 K CB 0.668 32.965 32.500 -0.337 0.000 0.911 41 K HN 0.216 nan 8.250 nan 0.000 0.533 42 H N -0.888 118.183 119.070 0.002 0.000 2.906 42 H HA 0.440 4.996 4.556 0.000 0.000 0.337 42 H C -1.091 174.151 175.328 -0.144 0.000 1.257 42 H CA -0.813 55.198 56.048 -0.061 0.000 1.192 42 H CB 2.067 31.803 29.762 -0.042 0.000 1.912 42 H HN -0.314 nan 8.280 nan 0.000 0.573 43 V N 1.373 121.235 119.914 -0.088 0.000 2.612 43 V HA 0.273 4.393 4.120 0.000 0.000 0.301 43 V C -0.402 175.531 176.094 -0.268 0.000 1.059 43 V CA -0.610 61.603 62.300 -0.144 0.000 0.886 43 V CB 2.540 34.314 31.823 -0.082 0.000 1.007 43 V HN 0.634 nan 8.190 nan 0.000 0.426 44 R N 4.133 124.494 120.500 -0.232 0.000 2.664 44 R HA 0.896 5.236 4.340 0.000 0.000 0.286 44 R C -0.758 175.477 176.300 -0.109 0.000 0.967 44 R CA -0.149 55.831 56.100 -0.200 0.000 0.933 44 R CB 1.940 32.146 30.300 -0.156 0.000 1.146 44 R HN 0.812 nan 8.270 nan 0.000 0.468 45 A N 3.829 126.601 122.820 -0.081 0.000 2.414 45 A HA 0.400 4.720 4.320 0.000 0.000 0.286 45 A C -1.420 176.137 177.584 -0.044 0.000 1.073 45 A CA -0.698 51.300 52.037 -0.065 0.000 0.727 45 A CB 1.575 20.529 19.000 -0.077 0.000 1.215 45 A HN 0.753 nan 8.150 nan 0.000 0.430 46 Q N 1.186 120.963 119.800 -0.037 0.000 2.377 46 Q HA 0.633 4.973 4.340 0.000 0.000 0.271 46 Q C -1.241 174.744 176.000 -0.026 0.000 1.077 46 Q CA -0.634 55.154 55.803 -0.026 0.000 0.820 46 Q CB 2.893 31.620 28.738 -0.018 0.000 1.347 46 Q HN 0.684 nan 8.270 nan 0.000 0.444 47 L N 2.601 123.811 121.223 -0.021 0.000 2.295 47 L HA 0.489 4.829 4.340 0.000 0.000 0.281 47 L C -1.072 175.789 176.870 -0.014 0.000 1.018 47 L CA -0.747 54.082 54.840 -0.019 0.000 0.841 47 L CB 1.221 43.269 42.059 -0.019 0.000 1.218 47 L HN 0.371 nan 8.230 nan 0.000 0.424 48 V N 2.158 122.064 119.914 -0.014 0.000 2.483 48 V HA 0.481 4.601 4.120 0.000 0.000 0.295 48 V C 0.303 176.391 176.094 -0.009 0.000 1.035 48 V CA -0.390 61.904 62.300 -0.012 0.000 0.896 48 V CB 1.908 33.722 31.823 -0.014 0.000 0.986 48 V HN 0.665 nan 8.190 nan 0.000 0.447 49 T N 3.415 117.965 114.554 -0.006 0.000 2.940 49 T HA 0.659 5.009 4.350 0.000 0.000 0.288 49 T C -0.836 173.863 174.700 -0.002 0.000 1.045 49 T CA -0.488 61.610 62.100 -0.004 0.000 1.018 49 T CB 1.348 70.215 68.868 -0.003 0.000 1.151 49 T HN 0.354 nan 8.240 nan 0.000 0.529 50 L N 1.979 123.202 121.223 0.000 0.000 2.350 50 L HA 0.724 5.064 4.340 0.000 0.000 0.275 50 L C 0.616 177.488 176.870 0.004 0.000 1.099 50 L CA 0.467 55.309 54.840 0.003 0.000 0.808 50 L CB 0.947 43.009 42.059 0.004 0.000 1.149 50 L HN 0.812 nan 8.230 nan 0.000 0.442 51 G N 2.923 111.726 108.800 0.006 0.000 2.642 51 G HA2 0.552 4.512 3.960 0.000 0.000 0.293 51 G HA3 0.552 4.512 3.960 0.000 0.000 0.293 51 G C -2.315 172.589 174.900 0.007 0.000 1.341 51 G CA -0.781 44.322 45.100 0.005 0.000 0.916 51 G HN 0.487 nan 8.290 nan 0.000 0.474 52 P HA -0.051 nan 4.420 nan 0.000 0.216 52 P C 0.886 178.190 177.300 0.007 0.000 1.150 52 P CA 1.014 64.118 63.100 0.006 0.000 0.837 52 P CB 0.342 32.044 31.700 0.004 0.000 0.786 53 N N -1.281 117.424 118.700 0.008 0.000 2.200 53 N HA 0.308 5.048 4.740 0.000 0.000 0.224 53 N C 0.688 176.205 175.510 0.012 0.000 1.179 53 N CA 0.551 53.607 53.050 0.009 0.000 0.877 53 N CB 1.579 40.070 38.487 0.007 0.000 1.072 53 N HN 0.148 nan 8.380 nan 0.000 0.519 54 G N 0.235 109.043 108.800 0.013 0.000 2.359 54 G HA2 -0.091 3.869 3.960 0.000 0.000 0.314 54 G HA3 -0.091 3.869 3.960 0.000 0.000 0.314 54 G C -1.867 173.039 174.900 0.010 0.000 1.364 54 G CA -0.901 44.208 45.100 0.015 0.000 0.978 54 G HN -0.077 nan 8.290 nan 0.000 0.615 55 D N 0.463 120.868 120.400 0.008 0.000 2.400 55 D HA 0.370 5.010 4.640 0.000 0.000 0.238 55 D C -0.355 175.945 176.300 0.001 0.000 1.157 55 D CA 0.594 54.595 54.000 0.003 0.000 0.889 55 D CB 0.837 41.635 40.800 -0.003 0.000 1.199 55 D HN 0.286 nan 8.370 nan 0.000 0.436 56 D N 0.624 121.024 120.400 -0.000 0.000 2.408 56 D HA 0.201 4.841 4.640 0.000 0.000 0.243 56 D C -0.503 175.795 176.300 -0.003 0.000 1.075 56 D CA -0.312 53.688 54.000 -0.001 0.000 0.832 56 D CB 1.490 42.290 40.800 -0.000 0.000 1.162 56 D HN 0.026 nan 8.370 nan 0.000 0.515 57 T N 2.835 117.388 114.554 -0.003 0.000 2.728 57 T HA 0.173 4.523 4.350 0.000 0.000 0.296 57 T C 1.385 176.083 174.700 -0.003 0.000 0.940 57 T CA -0.368 61.730 62.100 -0.004 0.000 1.013 57 T CB 0.951 69.817 68.868 -0.003 0.000 0.912 57 T HN 0.095 nan 8.240 nan 0.000 0.484 58 L N 2.511 123.731 121.223 -0.005 0.000 2.477 58 L HA 0.523 4.863 4.340 0.000 0.000 0.220 58 L C 1.077 177.944 176.870 -0.005 0.000 1.106 58 L CA 0.409 55.246 54.840 -0.004 0.000 0.851 58 L CB -0.213 41.843 42.059 -0.005 0.000 0.994 58 L HN 0.770 nan 8.230 nan 0.000 0.462 59 A N -1.357 121.458 122.820 -0.007 0.000 2.577 59 A HA 0.727 5.047 4.320 0.000 0.000 0.297 59 A C -0.580 176.998 177.584 -0.011 0.000 1.060 59 A CA 0.010 52.042 52.037 -0.009 0.000 0.697 59 A CB 1.156 20.148 19.000 -0.014 0.000 1.281 59 A HN -0.003 nan 8.150 nan 0.000 0.402 60 S N 0.176 115.872 115.700 -0.006 0.000 2.625 60 S HA 0.991 5.461 4.470 0.000 0.000 0.271 60 S C -0.660 173.940 174.600 -0.000 0.000 1.161 60 S CA -0.151 58.046 58.200 -0.005 0.000 0.820 60 S CB 1.634 64.838 63.200 0.007 0.000 1.137 60 S HN 2.577 nan 8.310 nan 0.000 0.470 61 A N 1.270 124.090 122.820 -0.000 0.000 2.540 61 A HA 0.720 5.040 4.320 0.000 0.000 0.297 61 A C -1.482 176.120 177.584 0.030 0.000 1.056 61 A CA -0.523 51.519 52.037 0.008 0.000 0.700 61 A CB 1.256 20.232 19.000 -0.040 0.000 1.280 61 A HN 0.991 nan 8.150 nan 0.000 0.398 62 H N 1.702 120.744 119.070 -0.048 0.000 2.572 62 H HA 0.444 5.000 4.556 0.000 0.000 0.359 62 H C 1.286 176.577 175.328 -0.061 0.000 1.134 62 H CA 0.302 56.311 56.048 -0.065 0.000 1.187 62 H CB 2.389 32.094 29.762 -0.094 0.000 1.597 62 H HN 0.802 nan 8.280 nan 0.000 0.524 63 S N 2.241 117.898 115.700 -0.070 0.000 2.440 63 S HA -0.213 4.257 4.470 0.000 0.000 0.238 63 S C 1.939 176.677 174.600 0.230 0.000 1.010 63 S CA 1.437 59.673 58.200 0.060 0.000 0.972 63 S CB -0.320 62.928 63.200 0.081 0.000 0.774 63 S HN 0.627 nan 8.310 nan 0.000 0.501 64 S N 3.262 119.175 115.700 0.355 0.000 2.345 64 S HA -0.156 4.314 4.470 0.000 0.000 0.219 64 S C 1.508 176.175 174.600 0.112 0.000 1.031 64 S CA 0.942 59.221 58.200 0.132 0.000 0.984 64 S CB -1.003 62.020 63.200 -0.295 0.000 0.874 64 S HN 0.778 nan 8.310 nan 0.000 0.451 65 D N 1.075 121.525 120.400 0.083 0.000 2.355 65 D HA 0.015 4.655 4.640 0.000 0.000 0.253 65 D C 1.393 177.819 176.300 0.209 0.000 1.187 65 D CA -0.025 54.038 54.000 0.104 0.000 0.900 65 D CB -0.027 40.823 40.800 0.083 0.000 0.915 65 D HN 0.346 nan 8.370 nan 0.000 0.516 66 L N 1.082 122.415 121.223 0.184 0.000 2.127 66 L HA 0.152 4.492 4.340 0.000 0.000 0.203 66 L C 2.512 179.580 176.870 0.330 0.000 1.080 66 L CA 1.185 56.132 54.840 0.178 0.000 0.768 66 L CB -0.755 41.255 42.059 -0.083 0.000 0.924 66 L HN 0.107 nan 8.230 nan 0.000 0.444 67 A N -0.791 122.218 122.820 0.314 0.000 1.986 67 A HA -0.302 4.018 4.320 0.000 0.000 0.220 67 A C 2.225 179.919 177.584 0.183 0.000 1.171 67 A CA 1.824 54.037 52.037 0.293 0.000 0.640 67 A CB -0.770 18.352 19.000 0.203 0.000 0.811 67 A HN 0.588 nan 8.150 nan 0.000 0.451 68 E N -1.738 118.527 120.200 0.108 0.000 2.333 68 E HA -0.225 4.125 4.350 0.000 0.000 0.200 68 E C 0.578 177.008 176.600 -0.285 0.000 1.010 68 E CA 1.235 57.574 56.400 -0.101 0.000 0.841 68 E CB -0.150 29.452 29.700 -0.162 0.000 0.757 68 E HN 0.827 nan 8.360 nan 0.000 0.508 69 Y N -1.649 118.711 120.300 0.100 0.000 2.481 69 Y HA 0.333 4.883 4.550 0.000 0.000 0.247 69 Y C 1.144 177.134 175.900 0.150 0.000 1.151 69 Y CA 0.237 58.398 58.100 0.102 0.000 1.238 69 Y CB 1.806 40.316 38.460 0.082 0.000 1.179 69 Y HN 0.124 nan 8.280 nan 0.000 0.524 70 G N -1.075 107.894 108.800 0.282 0.000 2.145 70 G HA2 -0.223 3.737 3.960 0.000 0.000 0.145 70 G HA3 -0.223 3.737 3.960 0.000 0.000 0.145 70 G C -0.325 174.819 174.900 0.406 0.000 1.017 70 G CA -0.698 44.574 45.100 0.286 0.000 0.682 70 G HN 0.310 nan 8.290 nan 0.000 0.504 71 W N 1.279 122.647 121.300 0.113 0.000 2.345 71 W HA 0.589 5.249 4.660 0.000 0.000 0.308 71 W C 0.385 176.891 176.519 -0.023 0.000 1.273 71 W CA -0.100 57.231 57.345 -0.024 0.000 1.243 71 W CB 0.964 30.403 29.460 -0.036 0.000 1.260 71 W HN 0.267 nan 8.180 nan 0.000 0.509 72 E N 3.842 123.693 120.200 -0.582 0.000 2.693 72 E HA 0.297 4.647 4.350 0.000 0.000 0.214 72 E C -0.252 175.667 176.600 -1.135 0.000 0.990 72 E CA -0.050 56.045 56.400 -0.509 0.000 1.047 72 E CB 0.445 30.042 29.700 -0.172 0.000 1.039 72 E HN 0.373 nan 8.360 nan 0.000 0.475 73 A N 0.906 122.767 122.820 -1.599 0.000 2.344 73 A HA 0.715 5.035 4.320 0.000 0.000 0.307 73 A C -2.641 174.690 177.584 -0.421 0.000 1.151 73 A CA -1.573 49.701 52.037 -1.271 0.000 0.842 73 A CB 0.655 18.854 19.000 -1.335 0.000 1.350 73 A HN -0.001 nan 8.150 nan 0.000 0.459 74 P HA 0.112 nan 4.420 nan 0.000 0.270 74 P C 0.548 177.983 177.300 0.224 0.000 1.227 74 P CA 0.717 63.782 63.100 -0.057 0.000 0.788 74 P CB 0.413 32.010 31.700 -0.172 0.000 0.926 75 T N -3.833 110.797 114.554 0.126 0.000 3.145 75 T HA 0.306 4.656 4.350 0.000 0.000 0.281 75 T C 0.966 175.695 174.700 0.048 0.000 1.003 75 T CA -0.107 62.093 62.100 0.166 0.000 0.901 75 T CB -0.423 68.585 68.868 0.233 0.000 1.112 75 T HN 0.420 nan 8.240 nan 0.000 0.535 76 G N 2.152 110.960 108.800 0.012 0.000 4.291 76 G HA2 0.479 4.439 3.960 0.000 0.000 0.304 76 G HA3 0.479 4.439 3.960 0.000 0.000 0.304 76 G C -0.372 174.555 174.900 0.044 0.000 1.264 76 G CA -0.812 44.285 45.100 -0.003 0.000 1.039 76 G HN 0.606 nan 8.290 nan 0.000 0.578 77 N N -1.536 117.214 118.700 0.083 0.000 2.761 77 N HA 0.430 5.170 4.740 0.000 0.000 0.283 77 N C 1.253 176.823 175.510 0.100 0.000 1.377 77 N CA -1.104 52.016 53.050 0.116 0.000 0.791 77 N CB 0.710 39.299 38.487 0.170 0.000 1.540 77 N HN -0.243 nan 8.380 nan 0.000 0.539 78 M N -0.786 118.888 119.600 0.123 0.000 2.065 78 M HA -0.029 4.451 4.480 0.000 0.000 0.259 78 M C -0.888 175.429 176.300 0.029 0.000 1.069 78 M CA 1.949 57.289 55.300 0.067 0.000 1.110 78 M CB -2.308 30.314 32.600 0.038 0.000 1.328 78 M HN 0.490 nan 8.290 nan 0.000 0.405 79 P HA -0.086 nan 4.420 nan 0.000 0.217 79 P C 1.908 179.232 177.300 0.040 0.000 1.150 79 P CA 1.389 64.415 63.100 -0.124 0.000 0.832 79 P CB -0.039 31.610 31.700 -0.085 0.000 0.787 80 S N -0.782 114.918 115.700 -0.001 0.000 2.343 80 S HA -0.204 4.267 4.470 0.000 0.000 0.219 80 S C 1.998 176.548 174.600 -0.083 0.000 1.033 80 S CA 1.557 59.665 58.200 -0.155 0.000 1.014 80 S CB -1.163 62.024 63.200 -0.021 0.000 0.915 80 S HN 0.063 nan 8.310 nan 0.000 0.435 81 A N 0.490 123.309 122.820 -0.002 0.000 1.873 81 A HA -0.186 4.135 4.320 0.000 0.000 0.218 81 A C 2.019 179.627 177.584 0.040 0.000 1.193 81 A CA 2.163 54.202 52.037 0.004 0.000 0.629 81 A CB -1.537 17.475 19.000 0.020 0.000 0.826 81 A HN 0.795 nan 8.150 nan 0.000 0.447 82 Y N 0.539 120.850 120.300 0.018 0.000 2.081 82 Y HA -0.274 4.276 4.550 0.000 0.000 0.280 82 Y C 2.066 177.992 175.900 0.044 0.000 1.163 82 Y CA 2.262 60.415 58.100 0.088 0.000 1.135 82 Y CB -0.374 38.223 38.460 0.229 0.000 0.970 82 Y HN 0.243 nan 8.280 nan 0.000 0.498 83 L N -0.720 120.694 121.223 0.318 0.000 2.042 83 L HA -0.262 4.078 4.340 0.000 0.000 0.210 83 L C 2.348 179.150 176.870 -0.113 0.000 1.076 83 L CA 1.895 56.784 54.840 0.082 0.000 0.749 83 L CB -0.991 40.996 42.059 -0.120 0.000 0.893 83 L HN 0.254 nan 8.230 nan 0.000 0.432 84 T N -0.451 114.027 114.554 -0.126 0.000 2.867 84 T HA -0.098 4.252 4.350 0.000 0.000 0.268 84 T C 1.852 176.471 174.700 -0.135 0.000 1.057 84 T CA 1.195 63.216 62.100 -0.131 0.000 1.136 84 T CB -0.447 68.351 68.868 -0.117 0.000 0.874 84 T HN 0.574 nan 8.240 nan 0.000 0.466 85 G N 1.543 110.246 108.800 -0.161 0.000 2.404 85 G HA2 -0.112 3.848 3.960 0.000 0.000 0.215 85 G HA3 -0.112 3.848 3.960 0.000 0.000 0.215 85 G C 1.497 176.266 174.900 -0.218 0.000 1.174 85 G CA 0.626 45.613 45.100 -0.189 0.000 0.780 85 G HN 0.415 nan 8.290 nan 0.000 0.537 86 L N 0.235 121.284 121.223 -0.291 0.000 2.046 86 L HA 0.039 4.380 4.340 0.000 0.000 0.208 86 L C 2.511 179.283 176.870 -0.164 0.000 1.077 86 L CA 1.575 56.273 54.840 -0.237 0.000 0.747 86 L CB -0.648 41.292 42.059 -0.198 0.000 0.896 86 L HN 0.188 nan 8.230 nan 0.000 0.432 87 L N 0.071 121.191 121.223 -0.170 0.000 1.994 87 L HA -0.099 4.241 4.340 0.000 0.000 0.208 87 L C 2.531 179.327 176.870 -0.123 0.000 1.071 87 L CA 2.257 56.989 54.840 -0.179 0.000 0.745 87 L CB -1.325 40.609 42.059 -0.209 0.000 0.892 87 L HN 0.300 nan 8.230 nan 0.000 0.431 88 A N -0.644 122.113 122.820 -0.104 0.000 1.933 88 A HA -0.062 4.258 4.320 0.000 0.000 0.218 88 A C 2.347 179.887 177.584 -0.073 0.000 1.175 88 A CA 1.525 53.518 52.037 -0.073 0.000 0.628 88 A CB -1.596 17.363 19.000 -0.068 0.000 0.814 88 A HN 0.551 nan 8.150 nan 0.000 0.444 89 G N -0.009 108.735 108.800 -0.093 0.000 2.440 89 G HA2 -0.203 3.758 3.960 0.000 0.000 0.218 89 G HA3 -0.203 3.758 3.960 0.000 0.000 0.218 89 G C 1.550 176.410 174.900 -0.066 0.000 1.154 89 G CA 1.145 46.196 45.100 -0.082 0.000 0.767 89 G HN 0.452 nan 8.290 nan 0.000 0.552 90 L N -0.451 120.728 121.223 -0.073 0.000 2.027 90 L HA -0.014 4.326 4.340 0.000 0.000 0.206 90 L C 3.146 179.993 176.870 -0.040 0.000 1.074 90 L CA 1.051 55.856 54.840 -0.057 0.000 0.745 90 L CB -0.400 41.616 42.059 -0.071 0.000 0.898 90 L HN 0.118 nan 8.230 nan 0.000 0.433 91 R N 0.085 120.560 120.500 -0.041 0.000 2.105 91 R HA -0.152 4.188 4.340 0.000 0.000 0.239 91 R C 2.460 178.749 176.300 -0.019 0.000 1.135 91 R CA 1.301 57.388 56.100 -0.021 0.000 0.967 91 R CB -0.538 29.752 30.300 -0.016 0.000 0.861 91 R HN 0.380 nan 8.270 nan 0.000 0.442 92 A N 1.014 123.818 122.820 -0.027 0.000 1.865 92 A HA -0.214 4.107 4.320 0.000 0.000 0.217 92 A C 2.075 179.647 177.584 -0.019 0.000 1.191 92 A CA 1.202 53.225 52.037 -0.023 0.000 0.623 92 A CB -0.395 18.586 19.000 -0.030 0.000 0.826 92 A HN 0.216 nan 8.150 nan 0.000 0.444 93 Q N -0.583 119.204 119.800 -0.022 0.000 2.061 93 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 93 Q C 1.998 177.991 176.000 -0.011 0.000 0.984 93 Q CA 1.531 57.324 55.803 -0.017 0.000 0.846 93 Q CB -0.412 28.314 28.738 -0.020 0.000 0.902 93 Q HN 0.630 nan 8.270 nan 0.000 0.421 94 E N 0.407 120.601 120.200 -0.010 0.000 2.130 94 E HA -0.144 4.207 4.350 0.000 0.000 0.196 94 E C 1.668 178.267 176.600 -0.003 0.000 0.998 94 E CA 1.171 57.569 56.400 -0.004 0.000 0.806 94 E CB -0.191 29.509 29.700 -0.000 0.000 0.738 94 E HN 0.331 nan 8.360 nan 0.000 0.459 95 A N -0.362 122.455 122.820 -0.005 0.000 2.239 95 A HA 0.188 4.508 4.320 0.000 0.000 0.209 95 A C 1.625 179.207 177.584 -0.004 0.000 1.171 95 A CA 1.239 53.274 52.037 -0.003 0.000 0.768 95 A CB -0.290 18.707 19.000 -0.005 0.000 0.790 95 A HN 0.297 nan 8.150 nan 0.000 0.478 96 G N -1.849 106.948 108.800 -0.005 0.000 2.132 96 G HA2 -0.176 3.784 3.960 0.000 0.000 0.234 96 G HA3 -0.176 3.784 3.960 0.000 0.000 0.234 96 G C 0.062 174.959 174.900 -0.006 0.000 0.989 96 G CA 0.062 45.159 45.100 -0.004 0.000 0.676 96 G HN 0.778 nan 8.290 nan 0.000 0.522 97 V N 0.752 120.661 119.914 -0.008 0.000 2.432 97 V HA 0.372 4.493 4.120 0.000 0.000 0.271 97 V C 1.141 177.229 176.094 -0.010 0.000 1.046 97 V CA 0.301 62.596 62.300 -0.009 0.000 0.945 97 V CB 1.433 33.249 31.823 -0.011 0.000 0.992 97 V HN 0.453 nan 8.190 nan 0.000 0.471 98 E N 3.183 123.379 120.200 -0.007 0.000 2.330 98 E HA 0.122 4.472 4.350 0.000 0.000 0.200 98 E C 0.304 176.901 176.600 -0.005 0.000 0.922 98 E CA 0.202 56.598 56.400 -0.007 0.000 0.935 98 E CB 0.846 30.544 29.700 -0.004 0.000 0.917 98 E HN 0.913 nan 8.360 nan 0.000 0.491 99 E N 0.205 120.403 120.200 -0.003 0.000 2.429 99 E HA 0.769 5.119 4.350 0.000 0.000 0.276 99 E C -1.173 175.428 176.600 0.001 0.000 0.953 99 E CA -1.184 55.217 56.400 0.001 0.000 0.787 99 E CB 2.500 32.203 29.700 0.005 0.000 1.307 99 E HN -0.001 nan 8.360 nan 0.000 0.458 100 A N 0.620 123.443 122.820 0.006 0.000 2.586 100 A HA 0.550 4.870 4.320 0.000 0.000 0.291 100 A C -1.564 176.029 177.584 0.015 0.000 1.062 100 A CA -0.693 51.347 52.037 0.005 0.000 0.666 100 A CB 1.465 20.463 19.000 -0.003 0.000 1.281 100 A HN 0.347 nan 8.150 nan 0.000 0.421 101 V N 0.785 120.707 119.914 0.014 0.000 2.581 101 V HA 0.546 4.666 4.120 0.000 0.000 0.303 101 V C -0.319 175.789 176.094 0.024 0.000 1.041 101 V CA -0.616 61.699 62.300 0.024 0.000 0.907 101 V CB 1.549 33.383 31.823 0.019 0.000 0.994 101 V HN 0.919 nan 8.190 nan 0.000 0.442 102 L N 3.812 125.061 121.223 0.043 0.000 2.385 102 L HA 0.408 4.748 4.340 0.000 0.000 0.281 102 L C -0.124 176.762 176.870 0.027 0.000 1.106 102 L CA 0.519 55.385 54.840 0.043 0.000 0.856 102 L CB 0.299 42.414 42.059 0.094 0.000 1.186 102 L HN 0.728 nan 8.230 nan 0.000 0.453 103 D N 5.483 125.882 120.400 -0.001 0.000 2.373 103 D HA 0.155 4.795 4.640 0.000 0.000 0.227 103 D C 0.588 176.865 176.300 -0.039 0.000 1.091 103 D CA -0.325 53.664 54.000 -0.019 0.000 0.840 103 D CB 0.832 41.615 40.800 -0.028 0.000 1.060 103 D HN 0.648 nan 8.370 nan 0.000 0.502 104 I N 1.413 121.953 120.570 -0.051 0.000 3.884 104 I HA 0.416 4.586 4.170 0.000 0.000 0.330 104 I C 1.093 177.162 176.117 -0.080 0.000 1.451 104 I CA -0.449 60.798 61.300 -0.088 0.000 1.165 104 I CB 0.009 37.923 38.000 -0.144 0.000 1.097 104 I HN 0.417 nan 8.210 nan 0.000 0.404 105 G N 2.823 111.585 108.800 -0.064 0.000 2.661 105 G HA2 -0.351 3.609 3.960 0.000 0.000 0.327 105 G HA3 -0.351 3.609 3.960 0.000 0.000 0.327 105 G C 0.451 175.317 174.900 -0.057 0.000 1.320 105 G CA 0.798 45.860 45.100 -0.064 0.000 0.997 105 G HN 0.449 nan 8.290 nan 0.000 0.543 106 L N 1.432 122.624 121.223 -0.052 0.000 2.627 106 L HA 0.189 4.529 4.340 0.000 0.000 0.233 106 L C 1.303 178.146 176.870 -0.045 0.000 1.144 106 L CA -0.104 54.712 54.840 -0.040 0.000 0.892 106 L CB -0.735 41.306 42.059 -0.030 0.000 1.039 106 L HN 0.341 nan 8.230 nan 0.000 0.442 107 N N -0.853 117.809 118.700 -0.065 0.000 2.354 107 N HA 0.144 4.885 4.740 0.000 0.000 0.246 107 N C -0.135 175.326 175.510 -0.082 0.000 1.285 107 N CA -0.027 52.974 53.050 -0.081 0.000 0.925 107 N CB 0.622 39.039 38.487 -0.117 0.000 1.174 107 N HN -0.048 nan 8.380 nan 0.000 0.478 108 S N 0.628 116.276 115.700 -0.087 0.000 2.525 108 S HA 0.308 4.778 4.470 0.000 0.000 0.290 108 S C -2.217 172.320 174.600 -0.105 0.000 1.152 108 S CA -1.023 57.138 58.200 -0.065 0.000 1.072 108 S CB 1.544 64.723 63.200 -0.036 0.000 1.027 108 S HN 0.410 nan 8.310 nan 0.000 0.500 109 P HA 0.122 nan 4.420 nan 0.000 0.261 109 P C -0.487 176.941 177.300 0.213 0.000 1.650 109 P CA -0.018 63.113 63.100 0.052 0.000 0.846 109 P CB -0.759 31.055 31.700 0.190 0.000 1.758 110 T N 2.498 117.100 114.554 0.080 0.000 2.888 110 T HA 0.132 4.482 4.350 0.000 0.000 0.301 110 T C -2.210 172.659 174.700 0.282 0.000 1.001 110 T CA -0.868 61.311 62.100 0.131 0.000 1.147 110 T CB -0.149 68.743 68.868 0.040 0.000 0.931 110 T HN 0.039 nan 8.240 nan 0.000 0.541 111 P HA 0.184 nan 4.420 nan 0.000 0.266 111 P C 0.995 178.404 177.300 0.181 0.000 1.195 111 P CA 0.608 63.832 63.100 0.208 0.000 0.768 111 P CB 0.290 32.037 31.700 0.079 0.000 0.838 112 G N 1.467 110.391 108.800 0.207 0.000 2.168 112 G HA2 -0.258 3.702 3.960 0.000 0.000 0.257 112 G HA3 -0.258 3.702 3.960 0.000 0.000 0.257 112 G C 0.475 175.446 174.900 0.119 0.000 0.997 112 G CA 0.169 45.347 45.100 0.130 0.000 0.708 112 G HN 0.561 nan 8.290 nan 0.000 0.520 113 S N -0.802 115.006 115.700 0.179 0.000 2.608 113 S HA 0.366 4.836 4.470 0.000 0.000 0.261 113 S C 1.637 176.243 174.600 0.009 0.000 1.314 113 S CA 0.182 58.395 58.200 0.021 0.000 0.992 113 S CB 1.097 64.224 63.200 -0.121 0.000 0.935 113 S HN 0.415 nan 8.310 nan 0.000 0.564 114 K N 0.735 121.111 120.400 -0.039 0.000 2.097 114 K HA -0.094 4.226 4.320 0.000 0.000 0.205 114 K C 2.039 178.609 176.600 -0.050 0.000 1.050 114 K CA 1.280 57.555 56.287 -0.021 0.000 0.938 114 K CB -0.538 31.947 32.500 -0.025 0.000 0.718 114 K HN 0.571 nan 8.250 nan 0.000 0.442 115 V N -1.078 118.742 119.914 -0.156 0.000 2.332 115 V HA -0.236 3.884 4.120 0.000 0.000 0.248 115 V C 1.945 177.982 176.094 -0.096 0.000 1.055 115 V CA 1.543 63.726 62.300 -0.196 0.000 1.038 115 V CB -1.073 30.543 31.823 -0.344 0.000 0.651 115 V HN 0.157 nan 8.190 nan 0.000 0.450 116 F N 1.118 121.067 119.950 -0.003 0.000 2.325 116 F HA 0.131 4.658 4.527 0.000 0.000 0.299 116 F C 2.720 178.528 175.800 0.013 0.000 1.090 116 F CA 0.787 58.789 58.000 0.004 0.000 1.392 116 F CB -0.332 38.677 39.000 0.015 0.000 1.053 116 F HN 0.252 nan 8.300 nan 0.000 0.521 117 A N 0.713 123.654 122.820 0.202 0.000 1.898 117 A HA -0.126 4.195 4.320 0.000 0.000 0.216 117 A C 2.117 179.751 177.584 0.083 0.000 1.181 117 A CA 1.191 53.339 52.037 0.184 0.000 0.620 117 A CB -0.899 18.199 19.000 0.164 0.000 0.819 117 A HN 0.370 nan 8.150 nan 0.000 0.442 118 I N -0.479 120.105 120.570 0.023 0.000 2.208 118 I HA -0.321 3.849 4.170 0.000 0.000 0.245 118 I C 2.825 178.896 176.117 -0.077 0.000 1.097 118 I CA 1.905 63.172 61.300 -0.055 0.000 1.363 118 I CB -0.349 37.617 38.000 -0.056 0.000 1.051 118 I HN 0.562 nan 8.210 nan 0.000 0.413 119 Q N 1.017 120.818 119.800 0.002 0.000 2.079 119 Q HA -0.265 4.075 4.340 0.000 0.000 0.200 119 Q C 2.134 178.087 176.000 -0.077 0.000 0.974 119 Q CA 1.677 57.479 55.803 -0.001 0.000 0.840 119 Q CB -0.025 28.783 28.738 0.118 0.000 0.898 119 Q HN 0.469 nan 8.270 nan 0.000 0.430 120 E N -0.720 119.452 120.200 -0.047 0.000 2.058 120 E HA -0.189 4.161 4.350 0.000 0.000 0.194 120 E C 1.849 178.302 176.600 -0.245 0.000 0.997 120 E CA 1.129 57.485 56.400 -0.074 0.000 0.801 120 E CB -0.327 29.455 29.700 0.136 0.000 0.746 120 E HN 0.559 nan 8.360 nan 0.000 0.450 121 G N 0.859 109.335 108.800 -0.540 0.000 2.514 121 G HA2 -0.338 3.622 3.960 0.000 0.000 0.217 121 G HA3 -0.338 3.622 3.960 0.000 0.000 0.217 121 G C 1.667 176.321 174.900 -0.409 0.000 1.198 121 G CA 1.377 45.936 45.100 -0.902 0.000 0.780 121 G HN 0.433 nan 8.290 nan 0.000 0.565 122 A N 0.631 123.291 122.820 -0.266 0.000 1.948 122 A HA -0.040 4.280 4.320 0.000 0.000 0.220 122 A C 2.444 179.947 177.584 -0.135 0.000 1.177 122 A CA 1.567 53.505 52.037 -0.165 0.000 0.636 122 A CB -0.393 18.538 19.000 -0.115 0.000 0.815 122 A HN 0.430 nan 8.150 nan 0.000 0.449 123 I N -0.253 120.227 120.570 -0.149 0.000 2.179 123 I HA -0.227 3.943 4.170 0.000 0.000 0.242 123 I C 1.708 177.761 176.117 -0.106 0.000 1.088 123 I CA 1.502 62.722 61.300 -0.133 0.000 1.357 123 I CB -0.467 37.401 38.000 -0.220 0.000 1.051 123 I HN 0.243 nan 8.210 nan 0.000 0.409 124 D N 1.062 121.395 120.400 -0.112 0.000 2.264 124 D HA -0.094 4.546 4.640 0.000 0.000 0.208 124 D C 2.159 178.428 176.300 -0.051 0.000 0.966 124 D CA 1.247 55.212 54.000 -0.058 0.000 0.864 124 D CB 0.009 40.817 40.800 0.013 0.000 0.933 124 D HN 0.349 nan 8.370 nan 0.000 0.499 125 A N -0.209 122.562 122.820 -0.082 0.000 2.119 125 A HA 0.260 4.580 4.320 0.000 0.000 0.217 125 A C 1.888 179.443 177.584 -0.049 0.000 1.153 125 A CA 1.704 53.701 52.037 -0.067 0.000 0.692 125 A CB 0.018 18.963 19.000 -0.090 0.000 0.799 125 A HN 0.316 nan 8.150 nan 0.000 0.458 126 G N -2.710 106.062 108.800 -0.048 0.000 2.367 126 G HA2 -0.072 3.888 3.960 0.000 0.000 0.181 126 G HA3 -0.072 3.888 3.960 0.000 0.000 0.181 126 G C -0.149 174.734 174.900 -0.029 0.000 1.000 126 G CA -0.083 44.998 45.100 -0.033 0.000 0.693 126 G HN 0.297 nan 8.290 nan 0.000 0.480 127 L N 2.621 123.821 121.223 -0.038 0.000 2.410 127 L HA 0.408 4.748 4.340 0.000 0.000 0.273 127 L C 0.049 176.908 176.870 -0.017 0.000 1.152 127 L CA -0.247 54.576 54.840 -0.029 0.000 0.855 127 L CB 0.947 42.983 42.059 -0.038 0.000 1.129 127 L HN 0.146 nan 8.230 nan 0.000 0.463 128 D N 5.538 125.939 120.400 0.001 0.000 2.339 128 D HA 0.322 4.962 4.640 0.000 0.000 0.241 128 D C -0.587 175.736 176.300 0.040 0.000 1.183 128 D CA 0.075 54.090 54.000 0.024 0.000 0.859 128 D CB 0.527 41.338 40.800 0.019 0.000 1.067 128 D HN 0.312 nan 8.370 nan 0.000 0.484 129 I N 3.971 124.591 120.570 0.082 0.000 2.533 129 I HA 0.212 4.382 4.170 0.000 0.000 0.290 129 I C -2.391 173.842 176.117 0.193 0.000 1.056 129 I CA -2.287 59.073 61.300 0.099 0.000 1.057 129 I CB 2.555 40.593 38.000 0.062 0.000 1.240 129 I HN 0.012 nan 8.210 nan 0.000 0.423 130 P HA 0.050 nan 4.420 nan 0.000 0.261 130 P C -1.065 176.293 177.300 0.097 0.000 1.203 130 P CA 0.643 63.769 63.100 0.044 0.000 0.767 130 P CB 0.089 31.799 31.700 0.018 0.000 0.785 131 H N 1.632 120.686 119.070 -0.028 0.000 2.947 131 H HA 0.516 5.072 4.556 0.000 0.000 0.290 131 H C -1.449 173.833 175.328 -0.078 0.000 1.430 131 H CA -0.892 55.125 56.048 -0.051 0.000 1.189 131 H CB 1.455 31.187 29.762 -0.049 0.000 1.875 131 H HN 0.186 nan 8.280 nan 0.000 0.568 132 N N 0.661 119.373 118.700 0.020 0.000 2.581 132 N HA 0.053 4.793 4.740 0.000 0.000 0.279 132 N C -0.341 175.165 175.510 -0.008 0.000 1.124 132 N CA -0.255 52.755 53.050 -0.067 0.000 0.833 132 N CB 1.450 39.865 38.487 -0.121 0.000 1.338 132 N HN 0.532 nan 8.380 nan 0.000 0.533 133 D N 1.274 121.722 120.400 0.080 0.000 2.172 133 D HA -0.225 4.415 4.640 0.000 0.000 0.196 133 D C 0.306 176.590 176.300 -0.026 0.000 0.999 133 D CA 1.704 55.733 54.000 0.048 0.000 0.856 133 D CB 0.135 40.967 40.800 0.053 0.000 0.934 133 D HN 0.748 nan 8.370 nan 0.000 0.453 134 D N -0.384 119.988 120.400 -0.046 0.000 2.519 134 D HA 0.022 4.662 4.640 0.000 0.000 0.238 134 D C 0.925 177.175 176.300 -0.082 0.000 1.192 134 D CA -0.105 53.865 54.000 -0.049 0.000 0.835 134 D CB 0.510 41.290 40.800 -0.034 0.000 0.975 134 D HN 0.014 nan 8.370 nan 0.000 0.490 135 V N -0.231 119.589 119.914 -0.157 0.000 3.502 135 V HA 0.256 4.376 4.120 0.000 0.000 0.288 135 V C 0.192 176.140 176.094 -0.243 0.000 1.461 135 V CA -0.120 62.029 62.300 -0.252 0.000 1.029 135 V CB 0.035 31.563 31.823 -0.490 0.000 0.843 135 V HN 0.235 nan 8.190 nan 0.000 0.438 136 L N 0.880 122.016 121.223 -0.145 0.000 2.439 136 L HA 0.715 5.055 4.340 0.000 0.000 0.259 136 L C 0.761 177.658 176.870 0.045 0.000 1.129 136 L CA -0.084 54.747 54.840 -0.015 0.000 0.803 136 L CB 0.740 42.803 42.059 0.006 0.000 1.161 136 L HN 0.160 nan 8.230 nan 0.000 0.462 137 A N 0.539 123.413 122.820 0.091 0.000 2.346 137 A HA 0.109 4.429 4.320 0.000 0.000 0.252 137 A C 0.365 178.008 177.584 0.098 0.000 1.089 137 A CA -0.371 51.705 52.037 0.065 0.000 0.797 137 A CB 0.077 19.097 19.000 0.033 0.000 1.047 137 A HN 0.867 nan 8.150 nan 0.000 0.494 138 D N 0.480 120.928 120.400 0.080 0.000 3.008 138 D HA -0.093 4.547 4.640 0.000 0.000 0.242 138 D C 0.893 177.344 176.300 0.252 0.000 1.222 138 D CA -0.132 53.944 54.000 0.127 0.000 0.883 138 D CB -0.538 40.310 40.800 0.079 0.000 1.110 138 D HN 0.818 nan 8.370 nan 0.000 0.455 139 W N 0.272 121.563 121.300 -0.016 0.000 0.812 139 W HA -0.468 4.192 4.660 0.000 0.000 0.219 139 W C 1.007 177.495 176.519 -0.051 0.000 0.945 139 W CA 1.617 58.950 57.345 -0.020 0.000 0.576 139 W CB -1.042 28.424 29.460 0.008 0.000 1.880 139 W HN 0.221 nan 8.180 nan 0.000 0.817 140 Q N 0.261 120.054 119.800 -0.011 0.000 2.050 140 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 140 Q C 2.058 177.952 176.000 -0.176 0.000 0.980 140 Q CA 2.238 57.944 55.803 -0.162 0.000 0.840 140 Q CB -0.800 27.919 28.738 -0.033 0.000 0.898 140 Q HN 0.597 nan 8.270 nan 0.000 0.424 141 R N 0.085 120.516 120.500 -0.116 0.000 2.120 141 R HA -0.090 4.250 4.340 0.000 0.000 0.234 141 R C 1.936 178.096 176.300 -0.232 0.000 1.123 141 R CA 1.562 57.554 56.100 -0.180 0.000 0.975 141 R CB 0.044 30.171 30.300 -0.289 0.000 0.866 141 R HN 0.201 nan 8.270 nan 0.000 0.446 142 T N 0.382 114.781 114.554 -0.258 0.000 2.746 142 T HA -0.084 4.266 4.350 0.000 0.000 0.267 142 T C 1.728 175.875 174.700 -0.922 0.000 1.039 142 T CA 1.255 63.135 62.100 -0.366 0.000 1.142 142 T CB -0.149 68.621 68.868 -0.163 0.000 0.866 142 T HN 0.352 nan 8.240 nan 0.000 0.444 143 R N 0.407 120.254 120.500 -1.088 0.000 2.152 143 R HA 0.073 4.413 4.340 0.000 0.000 0.232 143 R C 1.728 177.605 176.300 -0.704 0.000 1.117 143 R CA 0.946 56.233 56.100 -1.354 0.000 0.981 143 R CB -0.122 29.751 30.300 -0.711 0.000 0.870 143 R HN 0.530 nan 8.270 nan 0.000 0.451 144 G N -1.326 107.289 108.800 -0.309 0.000 2.141 144 G HA2 -0.208 3.752 3.960 0.000 0.000 0.164 144 G HA3 -0.208 3.752 3.960 0.000 0.000 0.164 144 G C 0.667 175.543 174.900 -0.039 0.000 1.009 144 G CA 0.088 45.153 45.100 -0.058 0.000 0.677 144 G HN 0.392 nan 8.290 nan 0.000 0.508 145 A N 0.759 123.591 122.820 0.019 0.000 1.930 145 A HA 0.036 4.356 4.320 0.000 0.000 0.217 145 A C 2.114 179.725 177.584 0.046 0.000 1.175 145 A CA 2.240 54.281 52.037 0.008 0.000 0.627 145 A CB -0.749 18.246 19.000 -0.008 0.000 0.815 145 A HN 1.275 nan 8.150 nan 0.000 0.443 146 H N -0.630 118.413 119.070 -0.046 0.000 2.457 146 H HA -0.071 4.485 4.556 0.000 0.000 0.297 146 H C 1.861 177.203 175.328 0.023 0.000 1.092 146 H CA 1.540 57.576 56.048 -0.021 0.000 1.309 146 H CB -0.816 28.923 29.762 -0.039 0.000 1.382 146 H HN 0.510 nan 8.280 nan 0.000 0.535 147 I N 0.561 120.834 120.570 -0.495 0.000 2.480 147 I HA -0.026 4.144 4.170 0.000 0.000 0.251 147 I C 2.596 178.652 176.117 -0.102 0.000 1.124 147 I CA 0.889 62.024 61.300 -0.276 0.000 1.444 147 I CB -0.311 37.491 38.000 -0.330 0.000 1.098 147 I HN 0.285 nan 8.210 nan 0.000 0.428 148 A N 0.595 123.341 122.820 -0.123 0.000 1.858 148 A HA -0.249 4.071 4.320 0.000 0.000 0.216 148 A C 2.126 179.672 177.584 -0.064 0.000 1.190 148 A CA 1.864 53.832 52.037 -0.114 0.000 0.617 148 A CB -0.779 18.166 19.000 -0.093 0.000 0.827 148 A HN 0.507 nan 8.150 nan 0.000 0.443 149 E N -1.656 118.534 120.200 -0.016 0.000 2.160 149 E HA -0.232 4.118 4.350 0.000 0.000 0.195 149 E C 1.833 178.476 176.600 0.071 0.000 0.991 149 E CA 1.437 57.848 56.400 0.018 0.000 0.810 149 E CB -0.296 29.427 29.700 0.039 0.000 0.742 149 E HN 0.761 nan 8.360 nan 0.000 0.466 150 Y N 1.827 122.083 120.300 -0.073 0.000 2.293 150 Y HA -0.175 4.375 4.550 0.000 0.000 0.291 150 Y C 1.799 177.656 175.900 -0.070 0.000 1.137 150 Y CA 1.268 59.332 58.100 -0.060 0.000 1.202 150 Y CB -0.041 38.380 38.460 -0.065 0.000 0.990 150 Y HN -0.039 nan 8.280 nan 0.000 0.537 151 D N -0.444 119.861 120.400 -0.158 0.000 2.347 151 D HA -0.115 4.525 4.640 0.000 0.000 0.213 151 D C 1.381 177.572 176.300 -0.182 0.000 0.985 151 D CA 0.466 54.307 54.000 -0.264 0.000 0.879 151 D CB 0.236 40.879 40.800 -0.262 0.000 0.919 151 D HN 0.363 nan 8.370 nan 0.000 0.526 152 E N 0.497 120.631 120.200 -0.110 0.000 2.150 152 E HA -0.081 4.269 4.350 0.000 0.000 0.193 152 E C 1.049 177.604 176.600 -0.075 0.000 0.985 152 E CA 0.779 57.132 56.400 -0.078 0.000 0.814 152 E CB -0.009 29.666 29.700 -0.040 0.000 0.752 152 E HN 0.375 nan 8.360 nan 0.000 0.466 153 Q N 0.277 120.029 119.800 -0.080 0.000 2.294 153 Q HA 0.067 4.407 4.340 0.000 0.000 0.256 153 Q C 0.676 176.597 176.000 -0.131 0.000 0.907 153 Q CA -0.470 55.291 55.803 -0.070 0.000 0.954 153 Q CB 0.111 28.840 28.738 -0.015 0.000 1.102 153 Q HN 0.175 nan 8.270 nan 0.000 0.429 154 L N 1.381 122.520 121.223 -0.140 0.000 1.995 154 L HA -0.289 4.051 4.340 0.000 0.000 0.241 154 L C 1.462 178.265 176.870 -0.111 0.000 1.004 154 L CA 2.710 57.461 54.840 -0.148 0.000 1.347 154 L CB -0.213 41.773 42.059 -0.123 0.000 1.174 154 L HN 0.637 nan 8.230 nan 0.000 0.570 155 E N -2.350 117.800 120.200 -0.084 0.000 4.252 155 E HA -0.219 4.131 4.350 0.000 0.000 0.373 155 E C -0.426 176.139 176.600 -0.060 0.000 0.570 155 E CA 1.072 57.435 56.400 -0.061 0.000 1.570 155 E CB -0.978 28.691 29.700 -0.052 0.000 1.887 155 E HN 0.713 nan 8.360 nan 0.000 0.407 156 E N 0.318 120.472 120.200 -0.076 0.000 2.343 156 E HA 0.311 4.661 4.350 0.000 0.000 0.288 156 E C -2.825 173.726 176.600 -0.082 0.000 0.907 156 E CA -1.751 54.610 56.400 -0.064 0.000 0.792 156 E CB 1.937 31.607 29.700 -0.050 0.000 1.275 156 E HN -0.058 nan 8.360 nan 0.000 0.402 157 P HA -0.109 nan 4.420 nan 0.000 0.260 157 P C 0.382 177.662 177.300 -0.034 0.000 1.172 157 P CA 0.000 63.063 63.100 -0.062 0.000 0.760 157 P CB 0.474 32.159 31.700 -0.025 0.000 0.773 158 L N 4.666 125.845 121.223 -0.074 0.000 2.131 158 L HA -0.049 4.291 4.340 0.000 0.000 0.210 158 L C 0.240 177.295 176.870 0.310 0.000 1.092 158 L CA 1.702 56.547 54.840 0.008 0.000 0.759 158 L CB -0.697 41.296 42.059 -0.110 0.000 0.903 158 L HN 0.251 nan 8.230 nan 0.000 0.435 159 Y N -0.240 120.043 120.300 -0.029 0.000 2.335 159 Y HA 0.339 4.889 4.550 0.000 0.000 0.339 159 Y C 0.615 176.518 175.900 0.005 0.000 0.987 159 Y CA -1.688 56.420 58.100 0.013 0.000 1.140 159 Y CB 0.902 39.391 38.460 0.048 0.000 1.173 159 Y HN -0.094 nan 8.280 nan 0.000 0.486 160 S N 3.394 119.159 115.700 0.108 0.000 2.503 160 S HA 0.381 4.851 4.470 0.000 0.000 0.317 160 S C 1.210 175.844 174.600 0.057 0.000 1.162 160 S CA 0.656 58.890 58.200 0.057 0.000 1.124 160 S CB -0.943 62.270 63.200 0.022 0.000 1.207 160 S HN 1.112 nan 8.310 nan 0.000 0.538 161 G N 5.371 114.211 108.800 0.066 0.000 5.431 161 G HA2 -0.411 3.549 3.960 0.000 0.000 0.322 161 G HA3 -0.411 3.549 3.960 0.000 0.000 0.322 161 G C 0.363 175.329 174.900 0.110 0.000 1.370 161 G CA 0.598 45.735 45.100 0.063 0.000 0.963 161 G HN 0.802 nan 8.290 nan 0.000 0.797 162 D N -0.003 120.463 120.400 0.110 0.000 3.488 162 D HA -0.076 4.564 4.640 0.000 0.000 0.167 162 D C 0.803 177.273 176.300 0.283 0.000 1.091 162 D CA 2.854 56.961 54.000 0.177 0.000 0.905 162 D CB -0.730 40.218 40.800 0.247 0.000 0.481 162 D HN 1.409 nan 8.370 nan 0.000 0.457 163 F N -0.269 119.742 119.950 0.102 0.000 2.561 163 F HA 0.479 5.006 4.527 0.000 0.000 0.321 163 F C -0.290 175.555 175.800 0.075 0.000 1.065 163 F CA -0.694 57.342 58.000 0.060 0.000 0.934 163 F CB 1.631 40.647 39.000 0.027 0.000 1.215 163 F HN 0.687 nan 8.300 nan 0.000 0.471 164 D N 1.358 121.551 120.400 -0.344 0.000 10.615 164 D HA -0.207 4.433 4.640 0.000 0.000 0.361 164 D C -0.166 175.950 176.300 -0.306 0.000 3.007 164 D CA 1.103 54.832 54.000 -0.451 0.000 2.426 164 D CB -0.887 39.422 40.800 -0.820 0.000 1.099 164 D HN 1.041 nan 8.370 nan 0.000 1.009 165 A N -0.078 122.578 122.820 -0.273 0.000 1.999 165 A HA 0.644 4.965 4.320 0.000 0.000 0.200 165 A C 1.972 179.393 177.584 -0.273 0.000 1.363 165 A CA 1.094 53.004 52.037 -0.211 0.000 0.844 165 A CB -0.260 18.654 19.000 -0.143 0.000 0.954 165 A HN 1.413 nan 8.150 nan 0.000 0.481 166 A N 0.115 122.768 122.820 -0.279 0.000 2.345 166 A HA 0.433 4.753 4.320 0.000 0.000 0.225 166 A C -0.191 177.201 177.584 -0.321 0.000 1.243 166 A CA 0.312 52.193 52.037 -0.260 0.000 0.875 166 A CB -0.327 18.564 19.000 -0.183 0.000 0.929 166 A HN 0.440 nan 8.150 nan 0.000 0.502 167 D N -1.624 118.491 120.400 -0.476 0.000 10.226 167 D HA -0.175 4.465 4.640 0.000 0.000 0.359 167 D C -0.590 175.518 176.300 -0.320 0.000 2.990 167 D CA 1.182 54.860 54.000 -0.536 0.000 2.347 167 D CB -0.427 40.072 40.800 -0.502 0.000 1.140 167 D HN 0.293 nan 8.370 nan 0.000 1.059 168 L N 0.454 121.591 121.223 -0.144 0.000 2.518 168 L HA 0.249 4.589 4.340 0.000 0.000 0.262 168 L C -1.969 175.009 176.870 0.180 0.000 0.982 168 L CA -1.486 53.374 54.840 0.033 0.000 0.873 168 L CB 2.413 44.514 42.059 0.071 0.000 1.198 168 L HN 0.106 nan 8.230 nan 0.000 0.427 169 P HA 0.008 nan 4.420 nan 0.000 0.241 169 P C 0.751 178.183 177.300 0.221 0.000 1.191 169 P CA 0.556 63.731 63.100 0.124 0.000 0.771 169 P CB 0.548 32.248 31.700 0.001 0.000 0.929 170 E N -1.817 118.491 120.200 0.181 0.000 2.112 170 E HA -0.153 4.197 4.350 0.000 0.000 0.190 170 E C 1.834 178.592 176.600 0.263 0.000 0.979 170 E CA 0.869 57.371 56.400 0.171 0.000 0.814 170 E CB -0.912 28.846 29.700 0.097 0.000 0.762 170 E HN 0.456 nan 8.360 nan 0.000 0.460 171 H N -1.214 117.971 119.070 0.191 0.000 2.422 171 H HA -0.166 4.390 4.556 0.000 0.000 0.298 171 H C 1.785 177.325 175.328 0.354 0.000 1.098 171 H CA 0.925 57.102 56.048 0.214 0.000 1.315 171 H CB 0.008 29.881 29.762 0.186 0.000 1.382 171 H HN 0.209 nan 8.280 nan 0.000 0.523 172 F N 1.900 122.057 119.950 0.344 0.000 2.075 172 F HA -0.228 4.299 4.527 0.000 0.000 0.297 172 F C 2.024 177.922 175.800 0.164 0.000 1.113 172 F CA 1.877 60.046 58.000 0.281 0.000 1.218 172 F CB -0.528 38.535 39.000 0.105 0.000 0.984 172 F HN 0.185 nan 8.300 nan 0.000 0.472 173 D N 0.456 120.852 120.400 -0.007 0.000 2.104 173 D HA -0.217 4.423 4.640 0.000 0.000 0.194 173 D C 2.034 178.308 176.300 -0.042 0.000 0.994 173 D CA 1.914 55.843 54.000 -0.119 0.000 0.830 173 D CB -0.564 40.260 40.800 0.040 0.000 0.959 173 D HN 0.541 nan 8.370 nan 0.000 0.452 174 E N 0.312 120.564 120.200 0.088 0.000 2.097 174 E HA -0.188 4.162 4.350 0.000 0.000 0.196 174 E C 2.142 178.812 176.600 0.116 0.000 1.000 174 E CA 0.511 56.982 56.400 0.119 0.000 0.804 174 E CB -0.072 29.736 29.700 0.181 0.000 0.740 174 E HN 0.121 nan 8.360 nan 0.000 0.454 175 L N 1.212 122.522 121.223 0.145 0.000 2.023 175 L HA -0.111 4.229 4.340 0.000 0.000 0.205 175 L C 2.519 179.366 176.870 -0.038 0.000 1.073 175 L CA 1.721 56.632 54.840 0.118 0.000 0.745 175 L CB -0.460 41.727 42.059 0.213 0.000 0.900 175 L HN -0.069 nan 8.230 nan 0.000 0.435 176 R N -0.340 120.036 120.500 -0.206 0.000 2.096 176 R HA -0.287 4.053 4.340 0.000 0.000 0.240 176 R C 2.211 178.470 176.300 -0.069 0.000 1.139 176 R CA 2.037 58.022 56.100 -0.192 0.000 0.952 176 R CB -0.462 29.613 30.300 -0.375 0.000 0.854 176 R HN 0.479 nan 8.270 nan 0.000 0.436 177 E N 0.051 120.222 120.200 -0.049 0.000 2.070 177 E HA -0.183 4.167 4.350 0.000 0.000 0.197 177 E C 1.676 178.287 176.600 0.018 0.000 1.004 177 E CA 2.643 59.044 56.400 0.002 0.000 0.805 177 E CB -0.476 29.235 29.700 0.020 0.000 0.744 177 E HN 0.439 nan 8.360 nan 0.000 0.451 178 T N 1.007 115.580 114.554 0.033 0.000 2.652 178 T HA -0.137 4.213 4.350 0.000 0.000 0.267 178 T C 1.849 176.567 174.700 0.030 0.000 1.039 178 T CA 1.624 63.759 62.100 0.057 0.000 1.153 178 T CB -0.400 68.533 68.868 0.108 0.000 0.863 178 T HN 0.160 nan 8.240 nan 0.000 0.428 179 L N 0.584 121.794 121.223 -0.021 0.000 2.261 179 L HA -0.007 4.333 4.340 0.000 0.000 0.216 179 L C 1.559 178.405 176.870 -0.040 0.000 1.114 179 L CA 0.829 55.621 54.840 -0.080 0.000 0.777 179 L CB -0.656 41.321 42.059 -0.137 0.000 0.910 179 L HN 0.272 nan 8.230 nan 0.000 0.440 180 L N 1.245 122.461 121.223 -0.012 0.000 2.777 180 L HA 0.107 4.447 4.340 0.000 0.000 0.244 180 L C -0.559 176.316 176.870 0.008 0.000 1.235 180 L CA -0.021 54.819 54.840 -0.001 0.000 1.062 180 L CB -0.882 41.183 42.059 0.010 0.000 1.340 180 L HN 0.359 nan 8.230 nan 0.000 0.439 181 D N -2.035 118.372 120.400 0.012 0.000 2.234 181 D HA 0.183 4.823 4.640 0.000 0.000 0.164 181 D C 0.179 176.499 176.300 0.033 0.000 1.026 181 D CA 0.176 54.188 54.000 0.021 0.000 0.924 181 D CB 0.185 40.998 40.800 0.023 0.000 3.628 181 D HN 0.144 nan 8.370 nan 0.000 0.486 182 G N 3.477 112.296 108.800 0.032 0.000 2.565 182 G HA2 -0.159 3.801 3.960 0.000 0.000 0.295 182 G HA3 -0.159 3.801 3.960 0.000 0.000 0.295 182 G C -0.066 174.871 174.900 0.063 0.000 1.165 182 G CA 1.913 47.038 45.100 0.042 0.000 0.977 182 G HN 2.022 nan 8.290 nan 0.000 0.546 183 D N -0.278 120.172 120.400 0.082 0.000 10.496 183 D HA -0.167 4.473 4.640 0.000 0.000 0.332 183 D C 0.265 176.644 176.300 0.133 0.000 2.867 183 D CA 0.985 55.062 54.000 0.127 0.000 2.479 183 D CB -0.492 40.440 40.800 0.221 0.000 1.069 183 D HN 1.027 nan 8.370 nan 0.000 0.863 184 I N 1.364 122.007 120.570 0.122 0.000 2.836 184 I HA -0.034 4.136 4.170 0.000 0.000 0.285 184 I C 1.719 177.933 176.117 0.162 0.000 1.174 184 I CA 0.513 61.870 61.300 0.095 0.000 1.405 184 I CB -0.540 37.477 38.000 0.030 0.000 1.385 184 I HN 0.798 nan 8.210 nan 0.000 0.594 185 E N 1.749 122.015 120.200 0.109 0.000 2.637 185 E HA -0.215 4.135 4.350 0.000 0.000 0.265 185 E C -0.891 175.776 176.600 0.112 0.000 1.073 185 E CA 0.303 56.773 56.400 0.117 0.000 0.778 185 E CB -0.843 28.952 29.700 0.158 0.000 1.362 185 E HN 0.419 nan 8.360 nan 0.000 0.413 186 L N 0.000 121.271 121.223 0.080 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.861 54.840 0.035 0.000 0.813 186 L CB 0.000 42.070 42.059 0.018 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502