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 3cc7_1_N DATA FIRST_RESID 1 DATA SEQUENCE ATGPRYKVPM RRRREARTDY HQRLRLLKSG KPRLVARKSN KHVRAQLVTL DATA SEQUENCE GPNGDDTLAS AHSSDLAEYG WEAPTGNMPS AYLTGLLAGL RAQEAGVEEA DATA SEQUENCE VLDIGLNSPT PGSKVFAIQE GAIDAGLDIP HNDDVLADWQ RTRGAHIAEY DATA SEQUENCE DEQLEEPLYS GDFDAADLPE HFDELRETLL DGDIEL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.352 177.584 -0.387 0.000 1.274 1 A CA 0.000 51.763 52.037 -0.456 0.000 0.836 1 A CB 0.000 18.508 19.000 -0.821 0.000 0.831 2 T N 0.075 114.321 114.554 -0.513 0.000 2.894 2 T HA 0.459 4.809 4.350 0.000 0.000 0.258 2 T C 0.983 175.647 174.700 -0.060 0.000 1.043 2 T CA 1.570 63.548 62.100 -0.204 0.000 1.141 2 T CB 0.068 68.878 68.868 -0.096 0.000 0.873 2 T HN 1.426 nan 8.240 nan 0.000 0.449 3 G N 0.300 109.105 108.800 0.009 0.000 2.561 3 G HA2 0.452 4.412 3.960 0.000 0.000 0.310 3 G HA3 0.452 4.412 3.960 0.000 0.000 0.310 3 G C -2.378 172.568 174.900 0.078 0.000 1.292 3 G CA -0.755 44.370 45.100 0.041 0.000 0.811 3 G HN -0.154 nan 8.290 nan 0.000 0.482 4 P HA 0.074 nan 4.420 nan 0.000 0.219 4 P C 1.563 178.902 177.300 0.066 0.000 1.150 4 P CA 0.561 63.693 63.100 0.054 0.000 0.814 4 P CB 0.292 32.012 31.700 0.032 0.000 0.787 5 R N -1.792 118.751 120.500 0.072 0.000 2.299 5 R HA 0.015 4.355 4.340 0.000 0.000 0.197 5 R C 0.329 176.667 176.300 0.064 0.000 0.971 5 R CA -0.188 55.944 56.100 0.054 0.000 1.030 5 R CB -0.371 29.954 30.300 0.042 0.000 0.932 5 R HN 0.152 nan 8.270 nan 0.000 0.477 6 Y N 1.514 121.812 120.300 -0.003 0.000 2.511 6 Y HA -0.004 4.547 4.550 0.000 0.000 0.332 6 Y C -0.243 175.655 175.900 -0.004 0.000 1.177 6 Y CA 0.117 58.216 58.100 -0.003 0.000 1.422 6 Y CB 0.595 39.054 38.460 -0.002 0.000 1.271 6 Y HN -0.244 nan 8.280 nan 0.000 0.550 7 K N 4.904 124.962 120.400 -0.570 0.000 2.316 7 K HA 0.459 4.779 4.320 0.000 0.000 0.267 7 K C -1.985 174.444 176.600 -0.285 0.000 1.025 7 K CA -0.481 55.616 56.287 -0.318 0.000 0.896 7 K CB 0.574 32.913 32.500 -0.267 0.000 1.124 7 K HN 0.440 nan 8.250 nan 0.000 0.451 8 V N 7.301 127.214 119.914 -0.003 0.000 2.432 8 V HA 0.362 4.482 4.120 0.000 0.000 0.275 8 V C -1.846 174.256 176.094 0.015 0.000 1.043 8 V CA -1.770 60.585 62.300 0.093 0.000 0.925 8 V CB 0.960 32.869 31.823 0.144 0.000 0.985 8 V HN 0.823 nan 8.190 nan 0.000 0.466 9 P HA 0.153 nan 4.420 nan 0.000 0.271 9 P C 0.069 177.363 177.300 -0.010 0.000 1.238 9 P CA -0.261 62.835 63.100 -0.006 0.000 0.794 9 P CB 0.381 32.094 31.700 0.022 0.000 0.959 10 M N 0.780 120.352 119.600 -0.048 0.000 2.245 10 M HA 0.062 4.542 4.480 0.000 0.000 0.330 10 M C 1.976 178.293 176.300 0.029 0.000 1.098 10 M CA 0.334 55.597 55.300 -0.061 0.000 1.172 10 M CB 0.259 32.721 32.600 -0.231 0.000 1.467 10 M HN 0.376 nan 8.290 nan 0.000 0.454 11 R N 1.538 122.063 120.500 0.042 0.000 2.112 11 R HA -0.165 4.176 4.340 0.000 0.000 0.242 11 R C 1.711 178.071 176.300 0.101 0.000 1.137 11 R CA 1.993 58.131 56.100 0.064 0.000 0.944 11 R CB -0.021 30.312 30.300 0.055 0.000 0.857 11 R HN 0.598 nan 8.270 nan 0.000 0.435 12 R N -0.353 120.246 120.500 0.165 0.000 2.328 12 R HA -0.099 4.241 4.340 0.000 0.000 0.207 12 R C 2.056 178.474 176.300 0.195 0.000 1.056 12 R CA 0.717 56.922 56.100 0.175 0.000 1.016 12 R CB -0.058 30.348 30.300 0.175 0.000 0.872 12 R HN 0.091 nan 8.270 nan 0.000 0.471 13 R N 0.983 121.616 120.500 0.222 0.000 2.105 13 R HA 0.090 4.430 4.340 0.000 0.000 0.214 13 R C 1.873 178.235 176.300 0.103 0.000 1.091 13 R CA 0.980 57.189 56.100 0.182 0.000 1.007 13 R CB -0.068 30.335 30.300 0.171 0.000 0.912 13 R HN -0.042 nan 8.270 nan 0.000 0.450 14 R N 0.592 121.142 120.500 0.084 0.000 2.083 14 R HA -0.098 4.242 4.340 0.000 0.000 0.237 14 R C 1.830 178.163 176.300 0.056 0.000 1.137 14 R CA 2.030 58.168 56.100 0.064 0.000 0.951 14 R CB -0.224 30.110 30.300 0.057 0.000 0.851 14 R HN 0.384 nan 8.270 nan 0.000 0.434 15 E N -0.139 120.095 120.200 0.057 0.000 2.409 15 E HA -0.016 4.334 4.350 0.000 0.000 0.198 15 E C 0.356 176.979 176.600 0.038 0.000 1.024 15 E CA 0.433 56.859 56.400 0.043 0.000 0.861 15 E CB 0.157 29.882 29.700 0.041 0.000 0.788 15 E HN 0.387 nan 8.360 nan 0.000 0.521 16 A N 1.184 124.033 122.820 0.048 0.000 2.739 16 A HA -0.287 4.033 4.320 0.000 0.000 0.296 16 A C 1.042 178.638 177.584 0.021 0.000 1.488 16 A CA 1.162 53.222 52.037 0.038 0.000 0.746 16 A CB -1.753 17.265 19.000 0.030 0.000 1.047 16 A HN 0.363 nan 8.150 nan 0.000 0.477 17 R N -1.305 119.206 120.500 0.018 0.000 2.342 17 R HA 0.131 4.471 4.340 0.000 0.000 0.204 17 R C -0.095 176.174 176.300 -0.052 0.000 0.882 17 R CA 0.968 57.062 56.100 -0.010 0.000 1.041 17 R CB 0.614 30.912 30.300 -0.004 0.000 1.188 17 R HN 0.476 nan 8.270 nan 0.000 0.598 18 T N 1.025 115.533 114.554 -0.076 0.000 2.812 18 T HA 0.108 4.458 4.350 0.000 0.000 0.282 18 T C -1.228 173.352 174.700 -0.200 0.000 0.990 18 T CA -0.619 61.343 62.100 -0.230 0.000 0.960 18 T CB 2.237 70.796 68.868 -0.515 0.000 0.948 18 T HN -0.089 nan 8.240 nan 0.000 0.438 19 D N 2.249 122.555 120.400 -0.157 0.000 2.441 19 D HA 0.139 4.779 4.640 0.000 0.000 0.221 19 D C 0.346 176.607 176.300 -0.066 0.000 1.156 19 D CA -0.350 53.630 54.000 -0.033 0.000 0.896 19 D CB 0.329 41.127 40.800 -0.003 0.000 1.028 19 D HN 0.527 nan 8.370 nan 0.000 0.509 20 Y N 1.891 122.213 120.300 0.038 0.000 2.333 20 Y HA -0.163 4.387 4.550 0.000 0.000 0.290 20 Y C 2.369 178.236 175.900 -0.055 0.000 1.144 20 Y CA 1.023 59.112 58.100 -0.019 0.000 1.228 20 Y CB 0.066 38.492 38.460 -0.057 0.000 0.985 20 Y HN 0.613 nan 8.280 nan 0.000 0.542 21 H N -0.674 118.475 119.070 0.131 0.000 2.363 21 H HA -0.171 4.385 4.556 0.000 0.000 0.301 21 H C 2.086 177.440 175.328 0.043 0.000 1.074 21 H CA 1.692 57.786 56.048 0.077 0.000 1.354 21 H CB -0.071 29.724 29.762 0.055 0.000 1.397 21 H HN 0.435 nan 8.280 nan 0.000 0.516 22 Q N 1.187 121.069 119.800 0.137 0.000 2.167 22 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 22 Q C 2.426 178.441 176.000 0.024 0.000 0.970 22 Q CA 0.905 56.746 55.803 0.064 0.000 0.855 22 Q CB 0.165 28.923 28.738 0.034 0.000 0.911 22 Q HN 0.246 nan 8.270 nan 0.000 0.438 23 R N -0.074 120.423 120.500 -0.005 0.000 2.081 23 R HA -0.170 4.170 4.340 0.000 0.000 0.235 23 R C 2.225 178.527 176.300 0.003 0.000 1.131 23 R CA 1.278 57.356 56.100 -0.035 0.000 0.960 23 R CB -0.296 29.935 30.300 -0.114 0.000 0.856 23 R HN 0.336 nan 8.270 nan 0.000 0.436 24 L N 1.038 122.274 121.223 0.022 0.000 1.994 24 L HA -0.084 4.256 4.340 0.000 0.000 0.208 24 L C 2.139 179.022 176.870 0.021 0.000 1.071 24 L CA 1.814 56.666 54.840 0.020 0.000 0.745 24 L CB -0.513 41.548 42.059 0.004 0.000 0.892 24 L HN 0.065 nan 8.230 nan 0.000 0.431 25 R N -1.135 119.383 120.500 0.031 0.000 2.117 25 R HA -0.189 4.151 4.340 0.000 0.000 0.243 25 R C 2.091 178.404 176.300 0.022 0.000 1.143 25 R CA 1.478 57.596 56.100 0.031 0.000 0.968 25 R CB -0.579 29.746 30.300 0.042 0.000 0.863 25 R HN 0.270 nan 8.270 nan 0.000 0.444 26 L N 0.358 121.591 121.223 0.017 0.000 2.005 26 L HA -0.096 4.244 4.340 0.000 0.000 0.207 26 L C 1.916 178.792 176.870 0.009 0.000 1.072 26 L CA 1.653 56.499 54.840 0.011 0.000 0.744 26 L CB -0.595 41.465 42.059 0.001 0.000 0.895 26 L HN 0.195 nan 8.230 nan 0.000 0.433 27 L N -1.051 120.176 121.223 0.007 0.000 2.265 27 L HA -0.224 4.117 4.340 0.000 0.000 0.215 27 L C 2.326 179.201 176.870 0.009 0.000 1.117 27 L CA 0.864 55.709 54.840 0.007 0.000 0.782 27 L CB -0.586 41.479 42.059 0.009 0.000 0.914 27 L HN 0.276 nan 8.230 nan 0.000 0.441 28 K N 0.168 120.574 120.400 0.011 0.000 2.280 28 K HA -0.136 4.184 4.320 0.000 0.000 0.202 28 K C 2.311 178.916 176.600 0.008 0.000 1.047 28 K CA 1.524 57.817 56.287 0.010 0.000 0.942 28 K CB -0.098 32.410 32.500 0.012 0.000 0.739 28 K HN 0.414 nan 8.250 nan 0.000 0.457 29 S N -0.535 115.170 115.700 0.009 0.000 2.423 29 S HA -0.045 4.425 4.470 0.000 0.000 0.231 29 S C 1.737 176.340 174.600 0.006 0.000 1.014 29 S CA 0.946 59.150 58.200 0.008 0.000 0.965 29 S CB -0.246 62.960 63.200 0.009 0.000 0.785 29 S HN 0.457 nan 8.310 nan 0.000 0.495 30 G N 1.042 109.846 108.800 0.006 0.000 2.205 30 G HA2 -0.277 3.683 3.960 0.000 0.000 0.261 30 G HA3 -0.277 3.683 3.960 0.000 0.000 0.261 30 G C 0.060 174.963 174.900 0.005 0.000 0.980 30 G CA 0.502 45.605 45.100 0.005 0.000 0.632 30 G HN 0.637 nan 8.290 nan 0.000 0.533 31 K N 0.796 121.200 120.400 0.005 0.000 2.090 31 K HA 0.527 4.847 4.320 0.000 0.000 0.249 31 K C -2.510 174.093 176.600 0.005 0.000 0.995 31 K CA -1.881 54.409 56.287 0.006 0.000 0.914 31 K CB 0.783 33.288 32.500 0.008 0.000 1.057 31 K HN 0.003 nan 8.250 nan 0.000 0.462 32 P HA 0.136 nan 4.420 nan 0.000 0.275 32 P C -0.912 176.389 177.300 0.002 0.000 1.228 32 P CA -0.167 62.934 63.100 0.001 0.000 0.786 32 P CB 0.627 32.327 31.700 0.000 0.000 0.927 33 R N 1.637 122.136 120.500 -0.002 0.000 2.410 33 R HA 0.374 4.714 4.340 0.000 0.000 0.288 33 R C -0.334 175.963 176.300 -0.005 0.000 1.051 33 R CA -0.825 55.273 56.100 -0.003 0.000 1.021 33 R CB 0.403 30.698 30.300 -0.009 0.000 1.032 33 R HN 0.355 nan 8.270 nan 0.000 0.481 34 L N 4.410 125.631 121.223 -0.003 0.000 2.353 34 L HA 0.213 4.553 4.340 0.000 0.000 0.269 34 L C -0.855 176.007 176.870 -0.014 0.000 1.085 34 L CA -0.343 54.493 54.840 -0.008 0.000 0.938 34 L CB 1.053 43.111 42.059 -0.002 0.000 1.312 34 L HN 0.301 nan 8.230 nan 0.000 0.429 35 V N 4.862 124.765 119.914 -0.019 0.000 2.409 35 V HA 0.297 4.418 4.120 0.000 0.000 0.270 35 V C 0.978 177.052 176.094 -0.033 0.000 1.019 35 V CA 0.338 62.621 62.300 -0.027 0.000 1.066 35 V CB -0.022 31.786 31.823 -0.026 0.000 1.021 35 V HN 0.864 nan 8.190 nan 0.000 0.476 36 A N 7.837 130.633 122.820 -0.041 0.000 2.273 36 A HA 0.777 5.097 4.320 0.000 0.000 0.320 36 A C 0.010 177.557 177.584 -0.061 0.000 1.358 36 A CA -0.710 51.295 52.037 -0.053 0.000 0.910 36 A CB 0.337 19.302 19.000 -0.058 0.000 1.159 36 A HN 0.655 nan 8.150 nan 0.000 0.526 37 R N 1.662 122.127 120.500 -0.058 0.000 2.854 37 R HA 0.649 4.989 4.340 0.000 0.000 0.271 37 R C -0.722 175.542 176.300 -0.059 0.000 0.996 37 R CA -0.504 55.563 56.100 -0.054 0.000 0.961 37 R CB 1.936 32.213 30.300 -0.038 0.000 1.182 37 R HN 0.768 nan 8.270 nan 0.000 0.479 38 K N -0.107 120.265 120.400 -0.046 0.000 2.400 38 K HA 0.573 4.893 4.320 0.000 0.000 0.246 38 K C -0.618 175.974 176.600 -0.013 0.000 0.995 38 K CA -0.628 55.636 56.287 -0.039 0.000 0.840 38 K CB 2.451 34.926 32.500 -0.041 0.000 1.293 38 K HN 0.488 nan 8.250 nan 0.000 0.445 39 S N -0.341 115.360 115.700 0.003 0.000 2.618 39 S HA 0.251 4.721 4.470 0.000 0.000 0.277 39 S C 0.164 174.775 174.600 0.019 0.000 1.138 39 S CA -0.722 57.498 58.200 0.033 0.000 0.844 39 S CB 1.154 64.409 63.200 0.093 0.000 1.127 39 S HN 0.652 nan 8.310 nan 0.000 0.474 40 N N 1.526 120.239 118.700 0.022 0.000 2.149 40 N HA -0.041 4.699 4.740 0.000 0.000 0.188 40 N C 1.038 176.535 175.510 -0.022 0.000 1.019 40 N CA 1.332 54.384 53.050 0.004 0.000 0.857 40 N CB -0.103 38.390 38.487 0.010 0.000 0.997 40 N HN 0.551 nan 8.380 nan 0.000 0.426 41 K N -1.068 119.316 120.400 -0.027 0.000 2.335 41 K HA 0.128 4.449 4.320 0.000 0.000 0.195 41 K C 0.380 176.762 176.600 -0.363 0.000 1.058 41 K CA 0.309 56.496 56.287 -0.167 0.000 0.988 41 K CB 0.614 33.023 32.500 -0.152 0.000 0.880 41 K HN 0.236 nan 8.250 nan 0.000 0.513 42 H N -0.742 118.327 119.070 -0.001 0.000 2.869 42 H HA 0.455 5.012 4.556 0.000 0.000 0.342 42 H C -0.950 174.290 175.328 -0.148 0.000 1.250 42 H CA -0.818 55.190 56.048 -0.066 0.000 1.217 42 H CB 2.107 31.846 29.762 -0.038 0.000 1.917 42 H HN -0.318 nan 8.280 nan 0.000 0.586 43 V N 1.417 121.263 119.914 -0.112 0.000 2.612 43 V HA 0.254 4.374 4.120 0.000 0.000 0.301 43 V C -0.263 175.661 176.094 -0.284 0.000 1.059 43 V CA -0.708 61.499 62.300 -0.155 0.000 0.886 43 V CB 2.390 34.157 31.823 -0.093 0.000 1.007 43 V HN 0.606 nan 8.190 nan 0.000 0.426 44 R N 3.597 123.961 120.500 -0.226 0.000 2.664 44 R HA 0.890 5.230 4.340 0.000 0.000 0.286 44 R C -0.654 175.594 176.300 -0.087 0.000 0.967 44 R CA -0.199 55.795 56.100 -0.177 0.000 0.933 44 R CB 1.942 32.183 30.300 -0.099 0.000 1.146 44 R HN 0.851 nan 8.270 nan 0.000 0.468 45 A N 4.086 126.873 122.820 -0.056 0.000 2.499 45 A HA 0.348 4.668 4.320 0.000 0.000 0.280 45 A C -1.368 176.202 177.584 -0.025 0.000 1.135 45 A CA -0.722 51.288 52.037 -0.044 0.000 0.744 45 A CB 1.321 20.287 19.000 -0.057 0.000 1.213 45 A HN 0.762 nan 8.150 nan 0.000 0.434 46 Q N 1.559 121.347 119.800 -0.020 0.000 2.306 46 Q HA 0.570 4.911 4.340 0.000 0.000 0.265 46 Q C -1.028 174.964 176.000 -0.014 0.000 1.022 46 Q CA -0.864 54.933 55.803 -0.011 0.000 0.853 46 Q CB 2.552 31.286 28.738 -0.006 0.000 1.327 46 Q HN 0.556 nan 8.270 nan 0.000 0.449 47 L N 3.085 124.302 121.223 -0.011 0.000 2.277 47 L HA 0.435 4.775 4.340 0.000 0.000 0.284 47 L C -0.902 175.964 176.870 -0.007 0.000 1.028 47 L CA -0.330 54.504 54.840 -0.010 0.000 0.835 47 L CB 1.129 43.182 42.059 -0.010 0.000 1.215 47 L HN 0.466 nan 8.230 nan 0.000 0.425 48 V N 2.808 122.718 119.914 -0.007 0.000 2.547 48 V HA 0.582 4.702 4.120 0.000 0.000 0.299 48 V C 0.384 176.476 176.094 -0.004 0.000 1.040 48 V CA -0.499 61.797 62.300 -0.006 0.000 0.913 48 V CB 2.079 33.897 31.823 -0.009 0.000 0.992 48 V HN 0.714 nan 8.190 nan 0.000 0.449 49 T N 3.328 117.881 114.554 -0.002 0.000 2.924 49 T HA 0.631 4.981 4.350 0.000 0.000 0.291 49 T C -0.830 173.871 174.700 0.001 0.000 1.045 49 T CA -0.444 61.655 62.100 -0.001 0.000 1.015 49 T CB 1.438 70.306 68.868 0.000 0.000 1.103 49 T HN 0.364 nan 8.240 nan 0.000 0.496 50 L N 2.264 123.489 121.223 0.002 0.000 2.397 50 L HA 0.674 5.014 4.340 0.000 0.000 0.271 50 L C 0.660 177.533 176.870 0.005 0.000 1.148 50 L CA 0.592 55.435 54.840 0.005 0.000 0.825 50 L CB 0.788 42.850 42.059 0.006 0.000 1.117 50 L HN 0.796 nan 8.230 nan 0.000 0.456 51 G N 3.036 111.840 108.800 0.007 0.000 2.659 51 G HA2 0.528 4.488 3.960 0.000 0.000 0.296 51 G HA3 0.528 4.488 3.960 0.000 0.000 0.296 51 G C -2.297 172.607 174.900 0.008 0.000 1.369 51 G CA -0.778 44.325 45.100 0.007 0.000 0.937 51 G HN 0.479 nan 8.290 nan 0.000 0.485 52 P HA -0.110 nan 4.420 nan 0.000 0.217 52 P C 1.075 178.380 177.300 0.008 0.000 1.151 52 P CA 1.166 64.270 63.100 0.006 0.000 0.849 52 P CB 0.344 32.047 31.700 0.005 0.000 0.787 53 N N -1.679 117.026 118.700 0.008 0.000 2.184 53 N HA 0.256 4.996 4.740 0.000 0.000 0.206 53 N C 0.783 176.300 175.510 0.012 0.000 1.151 53 N CA 0.641 53.697 53.050 0.009 0.000 0.878 53 N CB 1.548 40.040 38.487 0.007 0.000 1.014 53 N HN 0.157 nan 8.380 nan 0.000 0.512 54 G N 0.284 109.092 108.800 0.013 0.000 2.361 54 G HA2 -0.076 3.885 3.960 0.000 0.000 0.305 54 G HA3 -0.076 3.885 3.960 0.000 0.000 0.305 54 G C -1.862 173.044 174.900 0.011 0.000 1.367 54 G CA -0.835 44.275 45.100 0.016 0.000 0.951 54 G HN -0.112 nan 8.290 nan 0.000 0.615 55 D N 0.179 120.585 120.400 0.010 0.000 2.419 55 D HA 0.364 5.004 4.640 0.000 0.000 0.236 55 D C -0.509 175.793 176.300 0.003 0.000 1.165 55 D CA 0.644 54.646 54.000 0.004 0.000 0.882 55 D CB 1.040 41.839 40.800 -0.001 0.000 1.201 55 D HN 0.272 nan 8.370 nan 0.000 0.443 56 D N 0.377 120.778 120.400 0.001 0.000 2.492 56 D HA 0.182 4.822 4.640 0.000 0.000 0.248 56 D C -0.785 175.515 176.300 -0.000 0.000 1.101 56 D CA -0.343 53.657 54.000 0.001 0.000 0.840 56 D CB 1.358 42.159 40.800 0.002 0.000 1.209 56 D HN 0.021 nan 8.370 nan 0.000 0.524 57 T N 3.716 118.270 114.554 -0.000 0.000 2.727 57 T HA 0.137 4.487 4.350 0.000 0.000 0.298 57 T C 1.487 176.187 174.700 -0.000 0.000 0.942 57 T CA -0.353 61.747 62.100 -0.001 0.000 0.997 57 T CB 0.893 69.761 68.868 0.000 0.000 0.917 57 T HN 0.149 nan 8.240 nan 0.000 0.487 58 L N 2.891 124.114 121.223 -0.001 0.000 2.307 58 L HA 0.476 4.817 4.340 0.000 0.000 0.211 58 L C 1.149 178.019 176.870 -0.000 0.000 1.099 58 L CA 0.708 55.547 54.840 -0.000 0.000 0.816 58 L CB -0.361 41.697 42.059 -0.001 0.000 0.952 58 L HN 0.761 nan 8.230 nan 0.000 0.455 59 A N -1.938 120.881 122.820 -0.001 0.000 2.608 59 A HA 0.777 5.097 4.320 0.000 0.000 0.292 59 A C -0.748 176.836 177.584 -0.000 0.000 1.066 59 A CA 0.131 52.168 52.037 -0.000 0.000 0.676 59 A CB 1.237 20.234 19.000 -0.005 0.000 1.277 59 A HN 0.018 nan 8.150 nan 0.000 0.413 60 S N -0.778 114.925 115.700 0.005 0.000 2.636 60 S HA 0.971 5.441 4.470 0.000 0.000 0.268 60 S C -0.759 173.852 174.600 0.018 0.000 1.159 60 S CA -0.173 58.033 58.200 0.009 0.000 0.815 60 S CB 1.119 64.329 63.200 0.017 0.000 1.130 60 S HN 2.627 nan 8.310 nan 0.000 0.471 61 A N 0.935 123.769 122.820 0.024 0.000 2.555 61 A HA 0.732 5.052 4.320 0.000 0.000 0.297 61 A C -1.503 176.117 177.584 0.061 0.000 1.060 61 A CA -0.502 51.559 52.037 0.040 0.000 0.710 61 A CB 1.180 20.181 19.000 0.002 0.000 1.282 61 A HN 0.970 nan 8.150 nan 0.000 0.399 62 H N 1.596 120.660 119.070 -0.009 0.000 2.569 62 H HA 0.448 5.004 4.556 0.000 0.000 0.357 62 H C 1.263 176.598 175.328 0.011 0.000 1.153 62 H CA 0.325 56.364 56.048 -0.016 0.000 1.193 62 H CB 2.384 32.112 29.762 -0.056 0.000 1.602 62 H HN 0.800 nan 8.280 nan 0.000 0.523 63 S N 1.849 117.526 115.700 -0.039 0.000 2.469 63 S HA -0.191 4.279 4.470 0.000 0.000 0.238 63 S C 1.955 176.732 174.600 0.296 0.000 0.998 63 S CA 1.162 59.423 58.200 0.102 0.000 0.957 63 S CB -0.286 62.957 63.200 0.073 0.000 0.764 63 S HN 0.610 nan 8.310 nan 0.000 0.514 64 S N 3.095 119.077 115.700 0.471 0.000 2.368 64 S HA -0.162 4.308 4.470 0.000 0.000 0.224 64 S C 1.258 175.956 174.600 0.163 0.000 1.029 64 S CA 0.991 59.361 58.200 0.283 0.000 0.988 64 S CB -1.007 62.165 63.200 -0.047 0.000 0.838 64 S HN 0.777 nan 8.310 nan 0.000 0.462 65 D N 0.633 121.116 120.400 0.137 0.000 2.323 65 D HA 0.146 4.786 4.640 0.000 0.000 0.239 65 D C 1.320 177.717 176.300 0.162 0.000 1.129 65 D CA -0.124 53.936 54.000 0.099 0.000 0.865 65 D CB -0.105 40.740 40.800 0.074 0.000 0.913 65 D HN 0.347 nan 8.370 nan 0.000 0.517 66 L N 0.473 121.798 121.223 0.171 0.000 2.209 66 L HA 0.257 4.597 4.340 0.000 0.000 0.207 66 L C 2.258 179.294 176.870 0.277 0.000 1.094 66 L CA 1.026 55.975 54.840 0.182 0.000 0.790 66 L CB -0.707 41.315 42.059 -0.061 0.000 0.932 66 L HN 0.156 nan 8.230 nan 0.000 0.447 67 A N -0.964 122.006 122.820 0.250 0.000 2.024 67 A HA -0.268 4.052 4.320 0.000 0.000 0.220 67 A C 2.232 179.894 177.584 0.129 0.000 1.164 67 A CA 1.668 53.852 52.037 0.245 0.000 0.643 67 A CB -0.673 18.430 19.000 0.171 0.000 0.806 67 A HN 0.568 nan 8.150 nan 0.000 0.451 68 E N -1.586 118.615 120.200 0.002 0.000 2.396 68 E HA -0.193 4.157 4.350 0.000 0.000 0.200 68 E C 0.495 176.870 176.600 -0.374 0.000 1.023 68 E CA 0.961 57.229 56.400 -0.220 0.000 0.857 68 E CB -0.120 29.358 29.700 -0.370 0.000 0.775 68 E HN 0.842 nan 8.360 nan 0.000 0.525 69 Y N -1.246 119.124 120.300 0.117 0.000 2.531 69 Y HA 0.311 4.861 4.550 0.000 0.000 0.249 69 Y C 0.883 176.889 175.900 0.176 0.000 1.168 69 Y CA 0.129 58.301 58.100 0.120 0.000 1.226 69 Y CB 1.750 40.268 38.460 0.097 0.000 1.177 69 Y HN 0.092 nan 8.280 nan 0.000 0.527 70 G N 0.103 109.082 108.800 0.299 0.000 2.427 70 G HA2 -0.231 3.729 3.960 0.000 0.000 0.193 70 G HA3 -0.231 3.729 3.960 0.000 0.000 0.193 70 G C -0.696 174.519 174.900 0.525 0.000 1.086 70 G CA -0.650 44.644 45.100 0.324 0.000 0.818 70 G HN 0.362 nan 8.290 nan 0.000 0.490 71 W N 1.326 122.735 121.300 0.181 0.000 2.296 71 W HA 0.577 5.237 4.660 0.000 0.000 0.316 71 W C 0.317 176.779 176.519 -0.095 0.000 1.022 71 W CA -0.668 56.704 57.345 0.044 0.000 1.324 71 W CB 1.183 30.650 29.460 0.012 0.000 1.227 71 W HN 0.372 nan 8.180 nan 0.000 0.409 72 E N 3.472 123.311 120.200 -0.601 0.000 2.474 72 E HA 0.168 4.518 4.350 0.000 0.000 0.195 72 E C 0.627 176.401 176.600 -1.375 0.000 1.039 72 E CA 0.056 56.099 56.400 -0.596 0.000 0.881 72 E CB 0.511 30.178 29.700 -0.056 0.000 0.970 72 E HN 0.374 nan 8.360 nan 0.000 0.486 73 A N 1.526 123.119 122.820 -2.046 0.000 2.252 73 A HA 0.519 4.839 4.320 0.000 0.000 0.305 73 A C -2.392 174.723 177.584 -0.782 0.000 1.097 73 A CA -1.321 49.636 52.037 -1.800 0.000 0.849 73 A CB 0.183 18.140 19.000 -1.739 0.000 1.142 73 A HN -0.000 nan 8.150 nan 0.000 0.499 74 P HA 0.176 nan 4.420 nan 0.000 0.271 74 P C 0.335 177.661 177.300 0.043 0.000 1.244 74 P CA 0.364 63.314 63.100 -0.250 0.000 0.793 74 P CB 0.408 31.917 31.700 -0.318 0.000 0.984 75 T N -3.565 110.969 114.554 -0.033 0.000 3.293 75 T HA 0.437 4.787 4.350 0.000 0.000 0.276 75 T C 0.738 175.386 174.700 -0.087 0.000 1.003 75 T CA -0.317 61.785 62.100 0.004 0.000 0.916 75 T CB -0.692 68.167 68.868 -0.016 0.000 1.134 75 T HN 0.452 nan 8.240 nan 0.000 0.530 76 G N 1.662 110.429 108.800 -0.054 0.000 4.543 76 G HA2 0.438 4.398 3.960 0.000 0.000 0.286 76 G HA3 0.438 4.398 3.960 0.000 0.000 0.286 76 G C -0.364 174.544 174.900 0.013 0.000 1.112 76 G CA -0.833 44.240 45.100 -0.046 0.000 0.870 76 G HN 0.603 nan 8.290 nan 0.000 0.540 77 N N -1.575 117.157 118.700 0.055 0.000 3.038 77 N HA 0.482 5.222 4.740 0.000 0.000 0.307 77 N C 1.355 176.918 175.510 0.088 0.000 1.441 77 N CA -1.033 52.074 53.050 0.095 0.000 0.772 77 N CB 0.680 39.250 38.487 0.138 0.000 1.651 77 N HN -0.242 nan 8.380 nan 0.000 0.593 78 M N -0.870 118.799 119.600 0.115 0.000 2.065 78 M HA -0.008 4.472 4.480 0.000 0.000 0.259 78 M C -0.894 175.418 176.300 0.021 0.000 1.069 78 M CA 1.821 57.158 55.300 0.062 0.000 1.110 78 M CB -2.306 30.323 32.600 0.047 0.000 1.328 78 M HN 0.470 nan 8.290 nan 0.000 0.405 79 P HA -0.093 nan 4.420 nan 0.000 0.216 79 P C 1.918 179.276 177.300 0.096 0.000 1.150 79 P CA 1.421 64.480 63.100 -0.068 0.000 0.837 79 P CB -0.051 31.709 31.700 0.100 0.000 0.786 80 S N -1.026 114.710 115.700 0.060 0.000 2.356 80 S HA -0.179 4.292 4.470 0.000 0.000 0.223 80 S C 1.956 176.524 174.600 -0.053 0.000 1.032 80 S CA 1.449 59.597 58.200 -0.086 0.000 1.005 80 S CB -1.059 62.153 63.200 0.020 0.000 0.867 80 S HN 0.060 nan 8.310 nan 0.000 0.449 81 A N 0.388 123.217 122.820 0.015 0.000 1.851 81 A HA -0.129 4.191 4.320 0.000 0.000 0.216 81 A C 2.007 179.621 177.584 0.051 0.000 1.195 81 A CA 1.948 53.994 52.037 0.015 0.000 0.622 81 A CB -1.454 17.561 19.000 0.026 0.000 0.831 81 A HN 0.760 nan 8.150 nan 0.000 0.444 82 Y N 0.603 120.922 120.300 0.031 0.000 2.081 82 Y HA -0.263 4.287 4.550 0.000 0.000 0.280 82 Y C 2.032 177.982 175.900 0.082 0.000 1.163 82 Y CA 2.203 60.367 58.100 0.106 0.000 1.135 82 Y CB -0.373 38.218 38.460 0.219 0.000 0.970 82 Y HN 0.233 nan 8.280 nan 0.000 0.498 83 L N -0.702 120.687 121.223 0.277 0.000 2.042 83 L HA -0.272 4.068 4.340 0.000 0.000 0.210 83 L C 2.395 179.197 176.870 -0.114 0.000 1.076 83 L CA 1.947 56.821 54.840 0.055 0.000 0.749 83 L CB -1.039 40.955 42.059 -0.108 0.000 0.893 83 L HN 0.249 nan 8.230 nan 0.000 0.432 84 T N -0.384 114.101 114.554 -0.114 0.000 2.746 84 T HA -0.137 4.214 4.350 0.000 0.000 0.267 84 T C 1.845 176.475 174.700 -0.117 0.000 1.039 84 T CA 1.340 63.376 62.100 -0.108 0.000 1.142 84 T CB -0.580 68.231 68.868 -0.096 0.000 0.866 84 T HN 0.581 nan 8.240 nan 0.000 0.444 85 G N 1.466 110.178 108.800 -0.146 0.000 2.418 85 G HA2 -0.140 3.820 3.960 0.000 0.000 0.217 85 G HA3 -0.140 3.820 3.960 0.000 0.000 0.217 85 G C 1.515 176.294 174.900 -0.202 0.000 1.158 85 G CA 0.753 45.753 45.100 -0.166 0.000 0.771 85 G HN 0.429 nan 8.290 nan 0.000 0.545 86 L N 0.096 121.143 121.223 -0.292 0.000 2.083 86 L HA 0.060 4.401 4.340 0.000 0.000 0.209 86 L C 2.484 179.257 176.870 -0.162 0.000 1.083 86 L CA 1.482 56.168 54.840 -0.256 0.000 0.752 86 L CB -0.538 41.358 42.059 -0.273 0.000 0.899 86 L HN 0.186 nan 8.230 nan 0.000 0.433 87 L N -0.043 121.089 121.223 -0.151 0.000 2.027 87 L HA -0.050 4.290 4.340 0.000 0.000 0.206 87 L C 2.539 179.356 176.870 -0.087 0.000 1.074 87 L CA 2.128 56.888 54.840 -0.133 0.000 0.745 87 L CB -1.230 40.759 42.059 -0.117 0.000 0.898 87 L HN 0.286 nan 8.230 nan 0.000 0.433 88 A N -0.686 122.090 122.820 -0.074 0.000 1.933 88 A HA -0.076 4.244 4.320 0.000 0.000 0.218 88 A C 2.321 179.873 177.584 -0.054 0.000 1.175 88 A CA 1.526 53.533 52.037 -0.050 0.000 0.628 88 A CB -1.534 17.438 19.000 -0.047 0.000 0.814 88 A HN 0.538 nan 8.150 nan 0.000 0.444 89 G N -0.253 108.501 108.800 -0.076 0.000 2.422 89 G HA2 -0.129 3.831 3.960 0.000 0.000 0.218 89 G HA3 -0.129 3.831 3.960 0.000 0.000 0.218 89 G C 1.543 176.409 174.900 -0.057 0.000 1.146 89 G CA 1.026 46.085 45.100 -0.068 0.000 0.769 89 G HN 0.441 nan 8.290 nan 0.000 0.547 90 L N -0.388 120.795 121.223 -0.067 0.000 2.027 90 L HA 0.017 4.357 4.340 0.000 0.000 0.206 90 L C 3.148 179.995 176.870 -0.037 0.000 1.074 90 L CA 0.910 55.716 54.840 -0.056 0.000 0.745 90 L CB -0.314 41.698 42.059 -0.078 0.000 0.898 90 L HN 0.109 nan 8.230 nan 0.000 0.433 91 R N -0.031 120.449 120.500 -0.033 0.000 2.096 91 R HA -0.117 4.223 4.340 0.000 0.000 0.235 91 R C 2.429 178.721 176.300 -0.012 0.000 1.127 91 R CA 1.206 57.298 56.100 -0.014 0.000 0.968 91 R CB -0.498 29.800 30.300 -0.004 0.000 0.861 91 R HN 0.355 nan 8.270 nan 0.000 0.440 92 A N 1.054 123.863 122.820 -0.019 0.000 1.877 92 A HA -0.187 4.133 4.320 0.000 0.000 0.216 92 A C 2.064 179.640 177.584 -0.013 0.000 1.186 92 A CA 1.085 53.113 52.037 -0.016 0.000 0.620 92 A CB -0.324 18.663 19.000 -0.020 0.000 0.822 92 A HN 0.191 nan 8.150 nan 0.000 0.443 93 Q N -0.520 119.270 119.800 -0.018 0.000 2.135 93 Q HA -0.184 4.156 4.340 0.000 0.000 0.204 93 Q C 1.948 177.942 176.000 -0.010 0.000 0.981 93 Q CA 1.442 57.236 55.803 -0.015 0.000 0.856 93 Q CB -0.324 28.402 28.738 -0.019 0.000 0.902 93 Q HN 0.635 nan 8.270 nan 0.000 0.425 94 E N 0.208 120.403 120.200 -0.009 0.000 2.106 94 E HA -0.087 4.263 4.350 0.000 0.000 0.192 94 E C 1.624 178.223 176.600 -0.001 0.000 0.984 94 E CA 0.994 57.392 56.400 -0.004 0.000 0.806 94 E CB -0.063 29.637 29.700 -0.001 0.000 0.750 94 E HN 0.292 nan 8.360 nan 0.000 0.458 95 A N -0.451 122.368 122.820 -0.002 0.000 2.239 95 A HA 0.180 4.500 4.320 0.000 0.000 0.209 95 A C 1.692 179.275 177.584 -0.001 0.000 1.171 95 A CA 1.377 53.414 52.037 -0.001 0.000 0.768 95 A CB -0.226 18.774 19.000 -0.001 0.000 0.790 95 A HN 0.323 nan 8.150 nan 0.000 0.478 96 G N -2.053 106.746 108.800 -0.002 0.000 2.213 96 G HA2 -0.211 3.749 3.960 0.000 0.000 0.236 96 G HA3 -0.211 3.749 3.960 0.000 0.000 0.236 96 G C 0.261 175.160 174.900 -0.003 0.000 0.991 96 G CA 0.009 45.107 45.100 -0.002 0.000 0.629 96 G HN 0.741 nan 8.290 nan 0.000 0.517 97 V N 1.432 121.344 119.914 -0.004 0.000 2.529 97 V HA 0.261 4.381 4.120 0.000 0.000 0.292 97 V C 1.247 177.339 176.094 -0.004 0.000 1.028 97 V CA 1.382 63.679 62.300 -0.004 0.000 1.074 97 V CB 1.243 33.063 31.823 -0.005 0.000 0.958 97 V HN 0.510 nan 8.190 nan 0.000 0.481 98 E N 3.052 123.251 120.200 -0.002 0.000 2.485 98 E HA 0.145 4.495 4.350 0.000 0.000 0.213 98 E C 0.241 176.842 176.600 0.002 0.000 0.923 98 E CA 0.061 56.461 56.400 -0.001 0.000 1.054 98 E CB 0.891 30.591 29.700 -0.000 0.000 1.077 98 E HN 0.935 nan 8.360 nan 0.000 0.509 99 E N 0.204 120.406 120.200 0.004 0.000 2.408 99 E HA 0.787 5.137 4.350 0.000 0.000 0.275 99 E C -1.161 175.444 176.600 0.009 0.000 0.935 99 E CA -1.211 55.195 56.400 0.009 0.000 0.775 99 E CB 2.452 32.158 29.700 0.010 0.000 1.277 99 E HN -0.003 nan 8.360 nan 0.000 0.455 100 A N 0.772 123.601 122.820 0.015 0.000 2.601 100 A HA 0.585 4.905 4.320 0.000 0.000 0.291 100 A C -1.642 175.957 177.584 0.024 0.000 1.075 100 A CA -0.707 51.338 52.037 0.014 0.000 0.671 100 A CB 1.768 20.772 19.000 0.008 0.000 1.277 100 A HN 0.339 nan 8.150 nan 0.000 0.417 101 V N 1.162 121.089 119.914 0.022 0.000 2.540 101 V HA 0.439 4.559 4.120 0.000 0.000 0.302 101 V C -0.396 175.717 176.094 0.032 0.000 1.035 101 V CA -0.516 61.802 62.300 0.030 0.000 0.873 101 V CB 1.492 33.329 31.823 0.023 0.000 0.992 101 V HN 0.884 nan 8.190 nan 0.000 0.428 102 L N 4.654 125.907 121.223 0.051 0.000 2.565 102 L HA 0.298 4.638 4.340 0.000 0.000 0.275 102 L C 0.036 176.927 176.870 0.033 0.000 1.137 102 L CA 0.647 55.518 54.840 0.052 0.000 0.915 102 L CB 0.107 42.227 42.059 0.100 0.000 1.232 102 L HN 0.695 nan 8.230 nan 0.000 0.473 103 D N 5.302 125.706 120.400 0.008 0.000 2.373 103 D HA 0.137 4.777 4.640 0.000 0.000 0.227 103 D C 0.746 177.029 176.300 -0.028 0.000 1.091 103 D CA -0.323 53.671 54.000 -0.010 0.000 0.840 103 D CB 0.817 41.605 40.800 -0.021 0.000 1.060 103 D HN 0.627 nan 8.370 nan 0.000 0.502 104 I N 1.238 121.785 120.570 -0.039 0.000 3.904 104 I HA 0.406 4.576 4.170 0.000 0.000 0.333 104 I C 1.081 177.155 176.117 -0.071 0.000 1.361 104 I CA -0.305 60.950 61.300 -0.075 0.000 1.116 104 I CB -0.070 37.853 38.000 -0.128 0.000 1.028 104 I HN 0.441 nan 8.210 nan 0.000 0.398 105 G N 2.800 111.566 108.800 -0.057 0.000 2.596 105 G HA2 -0.339 3.621 3.960 0.000 0.000 0.295 105 G HA3 -0.339 3.621 3.960 0.000 0.000 0.295 105 G C 0.303 175.172 174.900 -0.051 0.000 1.240 105 G CA 0.519 45.584 45.100 -0.057 0.000 0.985 105 G HN 0.391 nan 8.290 nan 0.000 0.555 106 L N 1.533 122.727 121.223 -0.047 0.000 2.645 106 L HA 0.192 4.532 4.340 0.000 0.000 0.235 106 L C 1.257 178.101 176.870 -0.043 0.000 1.150 106 L CA -0.082 54.736 54.840 -0.037 0.000 0.911 106 L CB -0.771 41.272 42.059 -0.027 0.000 1.077 106 L HN 0.348 nan 8.230 nan 0.000 0.438 107 N N -0.950 117.713 118.700 -0.062 0.000 2.424 107 N HA 0.155 4.895 4.740 0.000 0.000 0.257 107 N C -0.158 175.300 175.510 -0.086 0.000 1.250 107 N CA -0.124 52.877 53.050 -0.081 0.000 0.946 107 N CB 0.724 39.142 38.487 -0.114 0.000 1.175 107 N HN -0.044 nan 8.380 nan 0.000 0.477 108 S N 0.945 116.589 115.700 -0.094 0.000 2.508 108 S HA 0.265 4.735 4.470 0.000 0.000 0.284 108 S C -2.136 172.386 174.600 -0.130 0.000 1.192 108 S CA -1.006 57.148 58.200 -0.077 0.000 1.070 108 S CB 1.430 64.602 63.200 -0.046 0.000 1.004 108 S HN 0.420 nan 8.310 nan 0.000 0.493 109 P HA 0.108 nan 4.420 nan 0.000 0.269 109 P C -0.448 176.957 177.300 0.175 0.000 1.601 109 P CA 0.018 63.121 63.100 0.005 0.000 0.831 109 P CB -0.703 31.096 31.700 0.165 0.000 1.688 110 T N 2.719 117.299 114.554 0.043 0.000 2.867 110 T HA 0.105 4.455 4.350 0.000 0.000 0.297 110 T C -2.232 172.641 174.700 0.288 0.000 0.989 110 T CA -0.783 61.385 62.100 0.115 0.000 1.159 110 T CB -0.210 68.671 68.868 0.023 0.000 0.928 110 T HN 0.031 nan 8.240 nan 0.000 0.538 111 P HA 0.195 nan 4.420 nan 0.000 0.263 111 P C 0.963 178.377 177.300 0.190 0.000 1.195 111 P CA 0.674 63.912 63.100 0.230 0.000 0.762 111 P CB 0.287 32.040 31.700 0.088 0.000 0.799 112 G N 1.810 110.757 108.800 0.244 0.000 2.148 112 G HA2 -0.244 3.716 3.960 0.000 0.000 0.254 112 G HA3 -0.244 3.716 3.960 0.000 0.000 0.254 112 G C 0.491 175.461 174.900 0.116 0.000 0.981 112 G CA 0.082 45.268 45.100 0.144 0.000 0.670 112 G HN 0.543 nan 8.290 nan 0.000 0.528 113 S N -0.780 115.017 115.700 0.162 0.000 2.641 113 S HA 0.393 4.863 4.470 0.000 0.000 0.261 113 S C 1.579 176.180 174.600 0.001 0.000 1.257 113 S CA 0.187 58.393 58.200 0.010 0.000 0.983 113 S CB 1.065 64.205 63.200 -0.100 0.000 0.990 113 S HN 0.377 nan 8.310 nan 0.000 0.572 114 K N 0.613 120.986 120.400 -0.045 0.000 2.148 114 K HA -0.090 4.230 4.320 0.000 0.000 0.204 114 K C 1.984 178.556 176.600 -0.047 0.000 1.050 114 K CA 1.228 57.499 56.287 -0.027 0.000 0.942 114 K CB -0.501 31.980 32.500 -0.032 0.000 0.724 114 K HN 0.552 nan 8.250 nan 0.000 0.446 115 V N -1.645 118.181 119.914 -0.145 0.000 2.427 115 V HA -0.179 3.941 4.120 0.000 0.000 0.248 115 V C 1.876 177.913 176.094 -0.094 0.000 1.051 115 V CA 1.397 63.590 62.300 -0.179 0.000 1.048 115 V CB -0.941 30.701 31.823 -0.303 0.000 0.666 115 V HN 0.144 nan 8.190 nan 0.000 0.456 116 F N 1.134 121.089 119.950 0.009 0.000 2.325 116 F HA 0.178 4.705 4.527 0.000 0.000 0.299 116 F C 2.721 178.541 175.800 0.034 0.000 1.090 116 F CA 0.780 58.792 58.000 0.020 0.000 1.392 116 F CB -0.299 38.716 39.000 0.026 0.000 1.053 116 F HN 0.238 nan 8.300 nan 0.000 0.521 117 A N 0.804 123.752 122.820 0.214 0.000 1.898 117 A HA -0.142 4.178 4.320 0.000 0.000 0.216 117 A C 2.102 179.757 177.584 0.119 0.000 1.181 117 A CA 1.306 53.462 52.037 0.200 0.000 0.620 117 A CB -0.965 18.132 19.000 0.161 0.000 0.819 117 A HN 0.375 nan 8.150 nan 0.000 0.442 118 I N -0.485 120.113 120.570 0.048 0.000 2.264 118 I HA -0.318 3.852 4.170 0.000 0.000 0.248 118 I C 2.803 178.897 176.117 -0.038 0.000 1.111 118 I CA 1.851 63.134 61.300 -0.027 0.000 1.382 118 I CB -0.345 37.634 38.000 -0.036 0.000 1.060 118 I HN 0.556 nan 8.210 nan 0.000 0.418 119 Q N 1.050 120.870 119.800 0.034 0.000 2.079 119 Q HA -0.266 4.075 4.340 0.000 0.000 0.200 119 Q C 2.157 178.145 176.000 -0.020 0.000 0.974 119 Q CA 1.711 57.536 55.803 0.036 0.000 0.840 119 Q CB -0.009 28.813 28.738 0.140 0.000 0.898 119 Q HN 0.498 nan 8.270 nan 0.000 0.430 120 E N -0.785 119.429 120.200 0.024 0.000 2.051 120 E HA -0.172 4.178 4.350 0.000 0.000 0.192 120 E C 1.848 178.393 176.600 -0.092 0.000 0.991 120 E CA 1.221 57.638 56.400 0.028 0.000 0.799 120 E CB -0.325 29.518 29.700 0.239 0.000 0.748 120 E HN 0.521 nan 8.360 nan 0.000 0.449 121 G N 0.647 109.221 108.800 -0.376 0.000 2.421 121 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 121 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 121 G C 1.666 176.342 174.900 -0.373 0.000 1.171 121 G CA 0.997 45.590 45.100 -0.845 0.000 0.775 121 G HN 0.422 nan 8.290 nan 0.000 0.543 122 A N 0.645 123.327 122.820 -0.230 0.000 1.933 122 A HA 0.032 4.352 4.320 0.000 0.000 0.218 122 A C 2.408 179.930 177.584 -0.103 0.000 1.175 122 A CA 1.329 53.283 52.037 -0.137 0.000 0.628 122 A CB -0.342 18.605 19.000 -0.088 0.000 0.814 122 A HN 0.398 nan 8.150 nan 0.000 0.444 123 I N -0.234 120.274 120.570 -0.103 0.000 2.252 123 I HA -0.216 3.954 4.170 0.000 0.000 0.245 123 I C 1.676 177.750 176.117 -0.073 0.000 1.102 123 I CA 1.417 62.665 61.300 -0.087 0.000 1.385 123 I CB -0.436 37.471 38.000 -0.155 0.000 1.064 123 I HN 0.202 nan 8.210 nan 0.000 0.414 124 D N 1.084 121.439 120.400 -0.074 0.000 2.263 124 D HA -0.118 4.522 4.640 0.000 0.000 0.208 124 D C 2.120 178.398 176.300 -0.037 0.000 0.971 124 D CA 1.223 55.204 54.000 -0.032 0.000 0.867 124 D CB -0.070 40.762 40.800 0.055 0.000 0.929 124 D HN 0.343 nan 8.370 nan 0.000 0.492 125 A N -0.445 122.336 122.820 -0.066 0.000 2.168 125 A HA 0.312 4.632 4.320 0.000 0.000 0.215 125 A C 1.820 179.379 177.584 -0.040 0.000 1.152 125 A CA 1.466 53.468 52.037 -0.058 0.000 0.716 125 A CB -0.045 18.907 19.000 -0.079 0.000 0.794 125 A HN 0.293 nan 8.150 nan 0.000 0.465 126 G N -2.684 106.096 108.800 -0.035 0.000 2.205 126 G HA2 -0.078 3.882 3.960 0.000 0.000 0.180 126 G HA3 -0.078 3.882 3.960 0.000 0.000 0.180 126 G C -0.213 174.677 174.900 -0.016 0.000 1.004 126 G CA -0.046 45.040 45.100 -0.022 0.000 0.670 126 G HN 0.319 nan 8.290 nan 0.000 0.496 127 L N 2.240 123.450 121.223 -0.021 0.000 2.350 127 L HA 0.475 4.815 4.340 0.000 0.000 0.275 127 L C -0.150 176.724 176.870 0.007 0.000 1.099 127 L CA -0.466 54.368 54.840 -0.010 0.000 0.808 127 L CB 1.037 43.085 42.059 -0.018 0.000 1.149 127 L HN 0.114 nan 8.230 nan 0.000 0.442 128 D N 5.885 126.296 120.400 0.019 0.000 2.411 128 D HA 0.329 4.969 4.640 0.000 0.000 0.225 128 D C -0.467 175.866 176.300 0.054 0.000 1.156 128 D CA 0.173 54.197 54.000 0.041 0.000 0.874 128 D CB 0.889 41.706 40.800 0.029 0.000 1.034 128 D HN 0.292 nan 8.370 nan 0.000 0.502 129 I N 3.152 123.780 120.570 0.097 0.000 2.466 129 I HA 0.213 4.383 4.170 0.000 0.000 0.289 129 I C -2.410 173.821 176.117 0.190 0.000 1.026 129 I CA -2.285 59.081 61.300 0.110 0.000 1.078 129 I CB 2.352 40.404 38.000 0.086 0.000 1.249 129 I HN -0.095 nan 8.210 nan 0.000 0.429 130 P HA 0.041 nan 4.420 nan 0.000 0.262 130 P C -0.995 176.351 177.300 0.077 0.000 1.199 130 P CA 0.647 63.761 63.100 0.022 0.000 0.763 130 P CB 0.167 31.872 31.700 0.008 0.000 0.790 131 H N 1.358 120.421 119.070 -0.013 0.000 2.928 131 H HA 0.536 5.092 4.556 0.000 0.000 0.285 131 H C -1.392 173.898 175.328 -0.063 0.000 1.438 131 H CA -0.927 55.100 56.048 -0.035 0.000 1.176 131 H CB 1.354 31.099 29.762 -0.029 0.000 1.864 131 H HN 0.134 nan 8.280 nan 0.000 0.567 132 N N 0.572 119.309 118.700 0.062 0.000 2.581 132 N HA 0.109 4.849 4.740 0.000 0.000 0.279 132 N C -0.141 175.379 175.510 0.015 0.000 1.124 132 N CA -0.273 52.762 53.050 -0.024 0.000 0.833 132 N CB 1.252 39.678 38.487 -0.101 0.000 1.338 132 N HN 0.521 nan 8.380 nan 0.000 0.533 133 D N 1.139 121.607 120.400 0.112 0.000 2.154 133 D HA -0.250 4.390 4.640 0.000 0.000 0.190 133 D C 0.444 176.734 176.300 -0.016 0.000 1.003 133 D CA 1.817 55.853 54.000 0.060 0.000 0.849 133 D CB 0.019 40.857 40.800 0.063 0.000 0.942 133 D HN 0.791 nan 8.370 nan 0.000 0.446 134 D N -0.353 120.029 120.400 -0.031 0.000 2.348 134 D HA -0.041 4.599 4.640 0.000 0.000 0.248 134 D C 1.191 177.443 176.300 -0.080 0.000 1.142 134 D CA 0.028 54.003 54.000 -0.041 0.000 0.904 134 D CB 0.225 41.009 40.800 -0.027 0.000 0.901 134 D HN 0.074 nan 8.370 nan 0.000 0.523 135 V N -0.260 119.559 119.914 -0.158 0.000 3.605 135 V HA 0.243 4.363 4.120 0.000 0.000 0.284 135 V C 0.247 176.168 176.094 -0.288 0.000 1.386 135 V CA -0.146 61.985 62.300 -0.281 0.000 1.053 135 V CB 0.011 31.517 31.823 -0.528 0.000 0.857 135 V HN 0.212 nan 8.190 nan 0.000 0.436 136 L N 1.081 122.211 121.223 -0.155 0.000 2.399 136 L HA 0.680 5.020 4.340 0.000 0.000 0.265 136 L C 0.674 177.569 176.870 0.042 0.000 1.089 136 L CA -0.143 54.686 54.840 -0.018 0.000 0.802 136 L CB 0.942 43.014 42.059 0.021 0.000 1.180 136 L HN 0.159 nan 8.230 nan 0.000 0.454 137 A N 1.239 124.109 122.820 0.085 0.000 2.407 137 A HA 0.165 4.486 4.320 0.000 0.000 0.248 137 A C -0.113 177.519 177.584 0.080 0.000 1.082 137 A CA -0.569 51.499 52.037 0.051 0.000 0.785 137 A CB 0.073 19.079 19.000 0.010 0.000 1.020 137 A HN 0.831 nan 8.150 nan 0.000 0.489 138 D N 1.507 121.942 120.400 0.058 0.000 2.414 138 D HA -0.142 4.498 4.640 0.000 0.000 0.242 138 D C 1.077 177.471 176.300 0.157 0.000 1.129 138 D CA -0.401 53.662 54.000 0.105 0.000 0.885 138 D CB 0.396 41.238 40.800 0.070 0.000 1.198 138 D HN 0.812 nan 8.370 nan 0.000 0.437 139 W N 2.106 123.395 121.300 -0.018 0.000 2.276 139 W HA -0.331 4.329 4.660 0.000 0.000 0.307 139 W C 1.555 178.044 176.519 -0.049 0.000 1.240 139 W CA 1.056 58.383 57.345 -0.029 0.000 1.249 139 W CB 0.182 29.640 29.460 -0.004 0.000 1.140 139 W HN 0.493 nan 8.180 nan 0.000 0.519 140 Q N -0.136 119.614 119.800 -0.083 0.000 2.079 140 Q HA -0.204 4.136 4.340 0.000 0.000 0.200 140 Q C 2.169 178.046 176.000 -0.205 0.000 0.974 140 Q CA 1.632 57.320 55.803 -0.191 0.000 0.840 140 Q CB -0.862 27.846 28.738 -0.050 0.000 0.898 140 Q HN 0.446 nan 8.270 nan 0.000 0.430 141 R N 0.130 120.556 120.500 -0.123 0.000 2.152 141 R HA -0.085 4.255 4.340 0.000 0.000 0.232 141 R C 1.863 178.052 176.300 -0.185 0.000 1.117 141 R CA 1.509 57.550 56.100 -0.097 0.000 0.981 141 R CB 0.074 30.250 30.300 -0.207 0.000 0.870 141 R HN 0.184 nan 8.270 nan 0.000 0.451 142 T N 0.335 114.690 114.554 -0.332 0.000 2.821 142 T HA -0.068 4.282 4.350 0.000 0.000 0.267 142 T C 1.717 175.822 174.700 -0.991 0.000 1.046 142 T CA 1.106 62.908 62.100 -0.497 0.000 1.139 142 T CB -0.114 68.459 68.868 -0.493 0.000 0.871 142 T HN 0.342 nan 8.240 nan 0.000 0.454 143 R N 0.355 120.165 120.500 -1.150 0.000 2.115 143 R HA 0.066 4.406 4.340 0.000 0.000 0.230 143 R C 1.792 177.709 176.300 -0.637 0.000 1.111 143 R CA 1.029 56.355 56.100 -1.290 0.000 0.976 143 R CB -0.110 29.772 30.300 -0.697 0.000 0.870 143 R HN 0.531 nan 8.270 nan 0.000 0.445 144 G N -1.270 107.344 108.800 -0.310 0.000 2.148 144 G HA2 -0.190 3.770 3.960 0.000 0.000 0.157 144 G HA3 -0.190 3.770 3.960 0.000 0.000 0.157 144 G C 0.694 175.487 174.900 -0.178 0.000 1.012 144 G CA 0.116 45.114 45.100 -0.169 0.000 0.677 144 G HN 0.387 nan 8.290 nan 0.000 0.506 145 A N 0.787 123.562 122.820 -0.075 0.000 1.972 145 A HA -0.017 4.303 4.320 0.000 0.000 0.219 145 A C 2.078 179.646 177.584 -0.027 0.000 1.169 145 A CA 2.287 54.294 52.037 -0.050 0.000 0.635 145 A CB -0.771 18.210 19.000 -0.031 0.000 0.810 145 A HN 1.227 nan 8.150 nan 0.000 0.446 146 H N -0.889 118.147 119.070 -0.057 0.000 2.421 146 H HA -0.033 4.523 4.556 0.000 0.000 0.298 146 H C 1.934 177.267 175.328 0.009 0.000 1.087 146 H CA 1.464 57.491 56.048 -0.035 0.000 1.330 146 H CB -0.728 29.000 29.762 -0.057 0.000 1.388 146 H HN 0.510 nan 8.280 nan 0.000 0.526 147 I N 0.768 120.994 120.570 -0.574 0.000 2.584 147 I HA -0.022 4.148 4.170 0.000 0.000 0.255 147 I C 2.518 178.565 176.117 -0.117 0.000 1.145 147 I CA 0.900 62.029 61.300 -0.285 0.000 1.462 147 I CB -0.330 37.464 38.000 -0.344 0.000 1.102 147 I HN 0.282 nan 8.210 nan 0.000 0.433 148 A N 0.507 123.244 122.820 -0.139 0.000 1.898 148 A HA -0.188 4.133 4.320 0.000 0.000 0.216 148 A C 2.064 179.610 177.584 -0.063 0.000 1.181 148 A CA 1.475 53.446 52.037 -0.110 0.000 0.620 148 A CB -0.538 18.407 19.000 -0.092 0.000 0.819 148 A HN 0.533 nan 8.150 nan 0.000 0.442 149 E N -1.765 118.423 120.200 -0.020 0.000 2.347 149 E HA -0.139 4.211 4.350 0.000 0.000 0.196 149 E C 1.639 178.286 176.600 0.079 0.000 1.008 149 E CA 0.796 57.206 56.400 0.017 0.000 0.852 149 E CB -0.168 29.549 29.700 0.028 0.000 0.783 149 E HN 0.763 nan 8.360 nan 0.000 0.505 150 Y N 1.890 122.144 120.300 -0.076 0.000 2.286 150 Y HA -0.120 4.430 4.550 0.000 0.000 0.293 150 Y C 1.849 177.703 175.900 -0.077 0.000 1.124 150 Y CA 0.986 59.049 58.100 -0.061 0.000 1.178 150 Y CB -0.067 38.356 38.460 -0.061 0.000 1.010 150 Y HN -0.053 nan 8.280 nan 0.000 0.536 151 D N -0.010 120.299 120.400 -0.151 0.000 2.219 151 D HA -0.183 4.457 4.640 0.000 0.000 0.205 151 D C 1.692 177.886 176.300 -0.177 0.000 0.970 151 D CA 0.997 54.840 54.000 -0.263 0.000 0.851 151 D CB 0.138 40.782 40.800 -0.260 0.000 0.943 151 D HN 0.397 nan 8.370 nan 0.000 0.488 152 E N 0.724 120.863 120.200 -0.102 0.000 2.118 152 E HA -0.148 4.202 4.350 0.000 0.000 0.195 152 E C 0.664 177.224 176.600 -0.067 0.000 0.992 152 E CA 0.929 57.287 56.400 -0.070 0.000 0.804 152 E CB -0.169 29.511 29.700 -0.034 0.000 0.741 152 E HN 0.349 nan 8.360 nan 0.000 0.458 153 Q N 0.503 120.264 119.800 -0.065 0.000 3.254 153 Q HA 0.086 4.426 4.340 0.000 0.000 0.315 153 Q C 0.315 176.239 176.000 -0.127 0.000 1.405 153 Q CA -0.535 55.234 55.803 -0.057 0.000 0.966 153 Q CB 0.278 29.020 28.738 0.007 0.000 1.706 153 Q HN 0.205 nan 8.270 nan 0.000 0.525 154 L N 0.884 122.039 121.223 -0.115 0.000 1.941 154 L HA -0.121 4.219 4.340 0.000 0.000 0.231 154 L C 1.533 178.343 176.870 -0.099 0.000 1.087 154 L CA 2.191 56.955 54.840 -0.126 0.000 1.668 154 L CB -0.205 41.791 42.059 -0.104 0.000 1.374 154 L HN 0.721 nan 8.230 nan 0.000 0.780 155 E N -1.907 118.249 120.200 -0.073 0.000 4.798 155 E HA -0.259 4.091 4.350 0.000 0.000 0.165 155 E C -0.298 176.269 176.600 -0.055 0.000 1.032 155 E CA 1.449 57.816 56.400 -0.054 0.000 2.424 155 E CB -0.943 28.730 29.700 -0.045 0.000 1.697 155 E HN 0.682 nan 8.360 nan 0.000 0.529 156 E N 0.598 120.755 120.200 -0.072 0.000 2.275 156 E HA 0.393 4.743 4.350 0.000 0.000 0.270 156 E C -2.749 173.798 176.600 -0.088 0.000 0.882 156 E CA -2.028 54.333 56.400 -0.064 0.000 0.758 156 E CB 2.178 31.847 29.700 -0.052 0.000 1.195 156 E HN -0.026 nan 8.360 nan 0.000 0.419 157 P HA -0.065 nan 4.420 nan 0.000 0.265 157 P C 0.326 177.580 177.300 -0.076 0.000 1.193 157 P CA -0.108 62.946 63.100 -0.077 0.000 0.765 157 P CB 0.577 32.258 31.700 -0.032 0.000 0.823 158 L N 4.358 125.498 121.223 -0.138 0.000 2.056 158 L HA -0.027 4.313 4.340 0.000 0.000 0.207 158 L C 0.570 177.524 176.870 0.140 0.000 1.078 158 L CA 1.805 56.576 54.840 -0.115 0.000 0.749 158 L CB -0.723 41.162 42.059 -0.289 0.000 0.901 158 L HN 0.231 nan 8.230 nan 0.000 0.433 159 Y N -1.505 118.779 120.300 -0.027 0.000 2.408 159 Y HA 0.343 4.893 4.550 0.000 0.000 0.324 159 Y C 1.665 177.563 175.900 -0.004 0.000 1.302 159 Y CA -0.722 57.378 58.100 0.001 0.000 1.384 159 Y CB 0.746 39.228 38.460 0.037 0.000 1.367 159 Y HN -0.006 nan 8.280 nan 0.000 0.525 160 S N -0.518 115.271 115.700 0.149 0.000 3.036 160 S HA 0.267 4.737 4.470 0.000 0.000 0.194 160 S C 0.663 175.301 174.600 0.063 0.000 0.797 160 S CA 0.363 58.604 58.200 0.069 0.000 0.822 160 S CB -0.679 62.534 63.200 0.023 0.000 0.810 160 S HN 0.848 nan 8.310 nan 0.000 0.629 161 G N 2.062 110.880 108.800 0.031 0.000 2.313 161 G HA2 0.253 4.213 3.960 0.000 0.000 0.250 161 G HA3 0.253 4.213 3.960 0.000 0.000 0.250 161 G C -0.737 174.217 174.900 0.090 0.000 1.281 161 G CA -0.117 45.003 45.100 0.034 0.000 0.917 161 G HN 0.557 nan 8.290 nan 0.000 0.501 162 D N 1.590 122.042 120.400 0.087 0.000 2.426 162 D HA 0.041 4.681 4.640 0.000 0.000 0.261 162 D C 0.547 176.956 176.300 0.181 0.000 1.245 162 D CA 0.071 54.138 54.000 0.111 0.000 0.917 162 D CB 0.201 41.035 40.800 0.057 0.000 1.123 162 D HN 0.197 nan 8.370 nan 0.000 0.508 163 F N 3.244 123.229 119.950 0.058 0.000 2.619 163 F HA 0.230 4.757 4.527 0.000 0.000 0.281 163 F C -0.833 174.992 175.800 0.043 0.000 1.065 163 F CA 0.208 58.235 58.000 0.045 0.000 1.304 163 F CB 0.371 39.417 39.000 0.077 0.000 1.059 163 F HN 0.412 nan 8.300 nan 0.000 0.648 164 D N -0.829 119.482 120.400 -0.149 0.000 2.912 164 D HA 0.362 5.002 4.640 0.000 0.000 0.263 164 D C 0.051 176.251 176.300 -0.167 0.000 1.152 164 D CA -0.033 53.800 54.000 -0.277 0.000 0.728 164 D CB 0.396 40.864 40.800 -0.554 0.000 1.337 164 D HN 0.152 nan 8.370 nan 0.000 0.435 165 A N 0.750 123.476 122.820 -0.158 0.000 1.832 165 A HA 0.440 4.760 4.320 0.000 0.000 0.214 165 A C 1.925 179.400 177.584 -0.183 0.000 1.242 165 A CA 1.871 53.826 52.037 -0.136 0.000 0.603 165 A CB -1.135 17.801 19.000 -0.105 0.000 0.902 165 A HN 1.096 nan 8.150 nan 0.000 0.455 166 A N -0.771 121.946 122.820 -0.171 0.000 2.276 166 A HA 0.374 4.694 4.320 0.000 0.000 0.212 166 A C -0.182 177.282 177.584 -0.200 0.000 1.230 166 A CA 0.492 52.426 52.037 -0.172 0.000 0.844 166 A CB -0.572 18.354 19.000 -0.124 0.000 0.860 166 A HN 0.584 nan 8.150 nan 0.000 0.486 167 D N -2.201 118.046 120.400 -0.256 0.000 10.873 167 D HA -0.148 4.492 4.640 0.000 0.000 0.355 167 D C -0.726 175.459 176.300 -0.192 0.000 3.125 167 D CA 1.010 54.854 54.000 -0.259 0.000 2.637 167 D CB -0.451 40.200 40.800 -0.249 0.000 1.188 167 D HN 0.268 nan 8.370 nan 0.000 0.939 168 L N 1.384 122.514 121.223 -0.155 0.000 2.470 168 L HA 0.245 4.585 4.340 0.000 0.000 0.253 168 L C -1.773 175.164 176.870 0.112 0.000 1.163 168 L CA -1.470 53.337 54.840 -0.055 0.000 0.932 168 L CB 1.816 43.800 42.059 -0.125 0.000 1.213 168 L HN 0.106 nan 8.230 nan 0.000 0.485 169 P HA -0.083 nan 4.420 nan 0.000 0.230 169 P C 0.907 178.356 177.300 0.247 0.000 1.158 169 P CA 0.759 63.951 63.100 0.153 0.000 0.769 169 P CB 0.418 32.136 31.700 0.030 0.000 0.807 170 E N -1.924 118.382 120.200 0.177 0.000 2.204 170 E HA -0.205 4.145 4.350 0.000 0.000 0.195 170 E C 1.786 178.530 176.600 0.240 0.000 0.990 170 E CA 0.913 57.413 56.400 0.167 0.000 0.821 170 E CB -0.840 28.909 29.700 0.082 0.000 0.750 170 E HN 0.486 nan 8.360 nan 0.000 0.477 171 H N -1.185 118.000 119.070 0.192 0.000 2.387 171 H HA -0.171 4.385 4.556 0.000 0.000 0.299 171 H C 1.797 177.373 175.328 0.415 0.000 1.099 171 H CA 1.422 57.615 56.048 0.242 0.000 1.315 171 H CB -0.071 29.812 29.762 0.203 0.000 1.380 171 H HN 0.266 nan 8.280 nan 0.000 0.513 172 F N 1.540 121.809 119.950 0.531 0.000 2.095 172 F HA -0.185 4.342 4.527 0.000 0.000 0.298 172 F C 1.617 177.579 175.800 0.270 0.000 1.104 172 F CA 2.115 60.396 58.000 0.468 0.000 1.232 172 F CB -0.412 38.741 39.000 0.254 0.000 0.987 172 F HN 0.209 nan 8.300 nan 0.000 0.475 173 D N 0.132 120.600 120.400 0.113 0.000 2.123 173 D HA -0.192 4.448 4.640 0.000 0.000 0.196 173 D C 2.077 178.365 176.300 -0.019 0.000 0.992 173 D CA 1.885 55.870 54.000 -0.024 0.000 0.833 173 D CB -0.241 40.631 40.800 0.119 0.000 0.954 173 D HN 0.498 nan 8.370 nan 0.000 0.455 174 E N -0.142 120.103 120.200 0.075 0.000 2.072 174 E HA -0.144 4.206 4.350 0.000 0.000 0.191 174 E C 1.917 178.568 176.600 0.085 0.000 0.985 174 E CA 0.405 56.845 56.400 0.066 0.000 0.801 174 E CB -0.044 29.679 29.700 0.038 0.000 0.750 174 E HN 0.159 nan 8.360 nan 0.000 0.452 175 L N 1.504 122.832 121.223 0.175 0.000 2.056 175 L HA -0.131 4.209 4.340 0.000 0.000 0.207 175 L C 2.376 179.234 176.870 -0.020 0.000 1.078 175 L CA 1.683 56.624 54.840 0.169 0.000 0.749 175 L CB -0.410 41.855 42.059 0.344 0.000 0.901 175 L HN -0.062 nan 8.230 nan 0.000 0.433 176 R N -0.237 120.158 120.500 -0.175 0.000 2.083 176 R HA -0.260 4.080 4.340 0.000 0.000 0.237 176 R C 2.300 178.559 176.300 -0.067 0.000 1.137 176 R CA 2.017 58.009 56.100 -0.180 0.000 0.951 176 R CB -0.432 29.653 30.300 -0.358 0.000 0.851 176 R HN 0.609 nan 8.270 nan 0.000 0.434 177 E N -0.562 119.610 120.200 -0.047 0.000 2.118 177 E HA -0.168 4.183 4.350 0.000 0.000 0.195 177 E C 1.433 178.031 176.600 -0.003 0.000 0.992 177 E CA 1.940 58.335 56.400 -0.009 0.000 0.804 177 E CB 0.006 29.710 29.700 0.007 0.000 0.741 177 E HN 0.377 nan 8.360 nan 0.000 0.458 178 T N 1.091 115.648 114.554 0.004 0.000 2.737 178 T HA -0.103 4.247 4.350 0.000 0.000 0.265 178 T C 1.820 176.501 174.700 -0.032 0.000 1.038 178 T CA 1.277 63.386 62.100 0.016 0.000 1.144 178 T CB -0.140 68.767 68.868 0.065 0.000 0.866 178 T HN 0.165 nan 8.240 nan 0.000 0.434 179 L N 0.201 121.375 121.223 -0.083 0.000 2.056 179 L HA -0.007 4.333 4.340 0.000 0.000 0.207 179 L C 2.306 179.125 176.870 -0.085 0.000 1.078 179 L CA 0.717 55.468 54.840 -0.147 0.000 0.749 179 L CB -0.609 41.343 42.059 -0.178 0.000 0.901 179 L HN 0.192 nan 8.230 nan 0.000 0.433 180 L N -0.025 121.171 121.223 -0.046 0.000 2.353 180 L HA -0.116 4.224 4.340 0.000 0.000 0.220 180 L C 0.792 177.650 176.870 -0.019 0.000 1.133 180 L CA 1.048 55.873 54.840 -0.025 0.000 0.798 180 L CB -0.892 41.164 42.059 -0.005 0.000 0.922 180 L HN 0.192 nan 8.230 nan 0.000 0.445 181 D N -1.362 119.028 120.400 -0.017 0.000 2.414 181 D HA 0.133 4.773 4.640 0.000 0.000 0.242 181 D C 1.556 177.852 176.300 -0.006 0.000 1.129 181 D CA 0.763 54.760 54.000 -0.005 0.000 0.885 181 D CB 1.262 42.065 40.800 0.006 0.000 1.198 181 D HN 0.101 nan 8.370 nan 0.000 0.437 182 G N 2.739 111.539 108.800 0.000 0.000 2.450 182 G HA2 -0.250 3.710 3.960 0.000 0.000 0.220 182 G HA3 -0.250 3.710 3.960 0.000 0.000 0.220 182 G C 0.888 175.793 174.900 0.008 0.000 1.130 182 G CA 0.872 45.973 45.100 0.002 0.000 0.760 182 G HN 0.563 nan 8.290 nan 0.000 0.557 183 D N -0.465 119.945 120.400 0.016 0.000 1.966 183 D HA 0.071 4.711 4.640 0.000 0.000 0.256 183 D C 1.126 177.448 176.300 0.036 0.000 0.991 183 D CA 0.593 54.609 54.000 0.027 0.000 0.928 183 D CB -0.006 40.814 40.800 0.033 0.000 1.166 183 D HN 0.166 nan 8.370 nan 0.000 0.469 184 I N 0.763 121.368 120.570 0.057 0.000 4.558 184 I HA -0.286 3.884 4.170 0.000 0.000 0.126 184 I C -0.976 175.212 176.117 0.119 0.000 1.117 184 I CA 0.266 61.625 61.300 0.098 0.000 2.681 184 I CB 0.254 38.274 38.000 0.033 0.000 1.727 184 I HN 0.276 nan 8.210 nan 0.000 0.330 185 E N 8.448 128.754 120.200 0.177 0.000 1.791 185 E HA 0.274 4.624 4.350 0.000 0.000 0.263 185 E C 0.184 176.911 176.600 0.213 0.000 1.213 185 E CA -0.403 56.084 56.400 0.144 0.000 0.991 185 E CB 0.392 30.150 29.700 0.097 0.000 1.068 185 E HN 0.415 nan 8.360 nan 0.000 0.417 186 L N 0.000 121.313 121.223 0.150 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.928 54.840 0.148 0.000 0.813 186 L CB 0.000 42.093 42.059 0.057 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502