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 1yit_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 0.000 177.328 177.584 -0.427 0.000 1.274 1 A CA 0.000 51.717 52.037 -0.533 0.000 0.836 1 A CB 0.000 18.447 19.000 -0.923 0.000 0.831 2 T N 0.128 114.341 114.554 -0.570 0.000 2.698 2 T HA 0.417 4.767 4.350 0.000 0.000 0.260 2 T C 1.059 175.721 174.700 -0.064 0.000 1.044 2 T CA 1.922 63.897 62.100 -0.208 0.000 1.149 2 T CB -0.229 68.602 68.868 -0.063 0.000 0.864 2 T HN 1.355 nan 8.240 nan 0.000 0.419 3 G N -0.242 108.568 108.800 0.017 0.000 2.731 3 G HA2 0.455 4.415 3.960 0.000 0.000 0.309 3 G HA3 0.455 4.415 3.960 0.000 0.000 0.309 3 G C -2.242 172.702 174.900 0.074 0.000 1.273 3 G CA -0.664 44.460 45.100 0.039 0.000 0.798 3 G HN -0.081 nan 8.290 nan 0.000 0.509 4 P HA 0.047 nan 4.420 nan 0.000 0.218 4 P C 1.645 178.982 177.300 0.062 0.000 1.149 4 P CA 0.824 63.954 63.100 0.050 0.000 0.817 4 P CB 0.181 31.899 31.700 0.030 0.000 0.785 5 R N -2.674 117.867 120.500 0.069 0.000 2.275 5 R HA 0.043 4.383 4.340 0.000 0.000 0.199 5 R C 0.601 176.936 176.300 0.058 0.000 0.989 5 R CA -0.196 55.934 56.100 0.049 0.000 1.016 5 R CB -0.539 29.781 30.300 0.033 0.000 0.918 5 R HN 0.236 nan 8.270 nan 0.000 0.473 6 Y N 2.736 123.033 120.300 -0.005 0.000 2.805 6 Y HA -0.128 4.422 4.550 0.000 0.000 0.337 6 Y C 0.293 176.188 175.900 -0.008 0.000 1.252 6 Y CA 0.193 58.290 58.100 -0.005 0.000 1.515 6 Y CB 0.388 38.846 38.460 -0.004 0.000 1.305 6 Y HN -0.263 nan 8.280 nan 0.000 0.600 7 K N 4.998 125.068 120.400 -0.550 0.000 2.389 7 K HA 0.442 4.762 4.320 0.000 0.000 0.261 7 K C -1.948 174.482 176.600 -0.282 0.000 1.014 7 K CA -0.501 55.604 56.287 -0.302 0.000 0.920 7 K CB 0.525 32.870 32.500 -0.259 0.000 1.149 7 K HN 0.418 nan 8.250 nan 0.000 0.444 8 V N 7.265 127.173 119.914 -0.010 0.000 2.432 8 V HA 0.330 4.450 4.120 0.000 0.000 0.275 8 V C -1.848 174.248 176.094 0.003 0.000 1.043 8 V CA -1.731 60.619 62.300 0.084 0.000 0.925 8 V CB 0.877 32.786 31.823 0.143 0.000 0.985 8 V HN 0.804 nan 8.190 nan 0.000 0.466 9 P HA 0.109 nan 4.420 nan 0.000 0.269 9 P C 0.135 177.414 177.300 -0.036 0.000 1.217 9 P CA -0.079 63.005 63.100 -0.027 0.000 0.783 9 P CB 0.359 32.060 31.700 0.001 0.000 0.898 10 M N 1.564 121.107 119.600 -0.095 0.000 2.252 10 M HA -0.001 4.479 4.480 0.000 0.000 0.329 10 M C 2.002 178.288 176.300 -0.024 0.000 1.101 10 M CA 0.477 55.709 55.300 -0.115 0.000 1.117 10 M CB 0.191 32.604 32.600 -0.311 0.000 1.563 10 M HN 0.407 nan 8.290 nan 0.000 0.445 11 R N 1.754 122.257 120.500 0.005 0.000 2.112 11 R HA -0.183 4.157 4.340 0.000 0.000 0.242 11 R C 1.602 177.948 176.300 0.077 0.000 1.137 11 R CA 2.012 58.136 56.100 0.040 0.000 0.944 11 R CB -0.035 30.289 30.300 0.040 0.000 0.857 11 R HN 0.598 nan 8.270 nan 0.000 0.435 12 R N -0.323 120.259 120.500 0.136 0.000 2.339 12 R HA -0.083 4.257 4.340 0.000 0.000 0.199 12 R C 1.905 178.323 176.300 0.196 0.000 1.018 12 R CA 0.555 56.759 56.100 0.173 0.000 1.036 12 R CB -0.011 30.419 30.300 0.218 0.000 0.899 12 R HN 0.085 nan 8.270 nan 0.000 0.473 13 R N 0.841 121.441 120.500 0.166 0.000 2.146 13 R HA 0.102 4.442 4.340 0.000 0.000 0.206 13 R C 1.837 178.186 176.300 0.081 0.000 1.049 13 R CA 0.829 57.012 56.100 0.138 0.000 1.029 13 R CB 0.083 30.437 30.300 0.090 0.000 0.949 13 R HN -0.026 nan 8.270 nan 0.000 0.471 14 R N 0.502 121.040 120.500 0.064 0.000 2.070 14 R HA -0.088 4.252 4.340 0.000 0.000 0.233 14 R C 1.861 178.191 176.300 0.050 0.000 1.137 14 R CA 2.021 58.153 56.100 0.052 0.000 0.945 14 R CB -0.299 30.029 30.300 0.047 0.000 0.845 14 R HN 0.320 nan 8.270 nan 0.000 0.430 15 E N 0.123 120.354 120.200 0.052 0.000 2.401 15 E HA -0.053 4.297 4.350 0.000 0.000 0.199 15 E C 0.296 176.921 176.600 0.041 0.000 1.023 15 E CA 0.462 56.888 56.400 0.043 0.000 0.859 15 E CB 0.069 29.795 29.700 0.043 0.000 0.780 15 E HN 0.412 nan 8.360 nan 0.000 0.523 16 A N 0.990 123.842 122.820 0.052 0.000 2.610 16 A HA -0.300 4.020 4.320 0.000 0.000 0.299 16 A C 0.981 178.584 177.584 0.032 0.000 1.487 16 A CA 1.286 53.350 52.037 0.046 0.000 0.743 16 A CB -1.657 17.364 19.000 0.035 0.000 1.070 16 A HN 0.405 nan 8.150 nan 0.000 0.439 17 R N -1.250 119.271 120.500 0.034 0.000 2.435 17 R HA 0.157 4.497 4.340 0.000 0.000 0.221 17 R C -0.050 176.237 176.300 -0.022 0.000 0.885 17 R CA 0.818 56.923 56.100 0.008 0.000 1.018 17 R CB 0.610 30.916 30.300 0.010 0.000 1.259 17 R HN 0.448 nan 8.270 nan 0.000 0.597 18 T N 1.035 115.576 114.554 -0.021 0.000 2.824 18 T HA 0.134 4.484 4.350 0.000 0.000 0.282 18 T C -1.338 173.302 174.700 -0.101 0.000 0.993 18 T CA -0.632 61.382 62.100 -0.142 0.000 0.967 18 T CB 2.410 71.066 68.868 -0.352 0.000 0.960 18 T HN -0.065 nan 8.240 nan 0.000 0.441 19 D N 2.135 122.461 120.400 -0.123 0.000 2.467 19 D HA 0.156 4.796 4.640 0.000 0.000 0.220 19 D C 0.189 176.448 176.300 -0.068 0.000 1.103 19 D CA -0.414 53.579 54.000 -0.011 0.000 0.886 19 D CB 0.448 41.254 40.800 0.010 0.000 1.025 19 D HN 0.497 nan 8.370 nan 0.000 0.514 20 Y N 1.977 122.278 120.300 0.001 0.000 2.274 20 Y HA -0.161 4.389 4.550 0.000 0.000 0.290 20 Y C 2.401 178.247 175.900 -0.090 0.000 1.145 20 Y CA 1.041 59.105 58.100 -0.060 0.000 1.203 20 Y CB -0.039 38.353 38.460 -0.113 0.000 0.984 20 Y HN 0.609 nan 8.280 nan 0.000 0.533 21 H N -0.483 118.667 119.070 0.133 0.000 2.389 21 H HA -0.184 4.372 4.556 0.000 0.000 0.299 21 H C 2.100 177.451 175.328 0.038 0.000 1.081 21 H CA 1.811 57.904 56.048 0.075 0.000 1.345 21 H CB -0.098 29.697 29.762 0.054 0.000 1.393 21 H HN 0.458 nan 8.280 nan 0.000 0.520 22 Q N 1.013 120.888 119.800 0.126 0.000 2.187 22 Q HA -0.111 4.229 4.340 0.000 0.000 0.199 22 Q C 2.428 178.433 176.000 0.008 0.000 0.957 22 Q CA 0.712 56.548 55.803 0.055 0.000 0.857 22 Q CB 0.188 28.944 28.738 0.030 0.000 0.929 22 Q HN 0.241 nan 8.270 nan 0.000 0.453 23 R N 0.009 120.487 120.500 -0.035 0.000 2.096 23 R HA -0.167 4.173 4.340 0.000 0.000 0.235 23 R C 2.195 178.478 176.300 -0.028 0.000 1.127 23 R CA 1.184 57.238 56.100 -0.077 0.000 0.968 23 R CB -0.243 29.938 30.300 -0.199 0.000 0.861 23 R HN 0.324 nan 8.270 nan 0.000 0.440 24 L N 0.878 122.102 121.223 0.003 0.000 2.005 24 L HA -0.048 4.292 4.340 0.000 0.000 0.207 24 L C 2.076 178.956 176.870 0.018 0.000 1.072 24 L CA 1.788 56.637 54.840 0.015 0.000 0.744 24 L CB -0.478 41.593 42.059 0.020 0.000 0.895 24 L HN 0.041 nan 8.230 nan 0.000 0.433 25 R N -1.114 119.404 120.500 0.029 0.000 2.127 25 R HA -0.168 4.172 4.340 0.000 0.000 0.238 25 R C 2.053 178.362 176.300 0.015 0.000 1.134 25 R CA 1.321 57.437 56.100 0.027 0.000 0.975 25 R CB -0.530 29.792 30.300 0.036 0.000 0.865 25 R HN 0.268 nan 8.270 nan 0.000 0.447 26 L N 0.334 121.561 121.223 0.008 0.000 2.005 26 L HA -0.086 4.254 4.340 0.000 0.000 0.207 26 L C 1.893 178.762 176.870 -0.002 0.000 1.072 26 L CA 1.642 56.482 54.840 0.000 0.000 0.744 26 L CB -0.652 41.400 42.059 -0.013 0.000 0.895 26 L HN 0.184 nan 8.230 nan 0.000 0.433 27 L N -0.878 120.342 121.223 -0.005 0.000 2.187 27 L HA -0.272 4.068 4.340 0.000 0.000 0.213 27 L C 2.460 179.331 176.870 0.001 0.000 1.100 27 L CA 1.038 55.876 54.840 -0.003 0.000 0.765 27 L CB -0.585 41.472 42.059 -0.002 0.000 0.904 27 L HN 0.320 nan 8.230 nan 0.000 0.437 28 K N 0.153 120.556 120.400 0.005 0.000 2.063 28 K HA -0.194 4.126 4.320 0.000 0.000 0.208 28 K C 2.338 178.941 176.600 0.004 0.000 1.048 28 K CA 1.800 58.091 56.287 0.006 0.000 0.928 28 K CB -0.271 32.235 32.500 0.010 0.000 0.713 28 K HN 0.427 nan 8.250 nan 0.000 0.442 29 S N -0.287 115.415 115.700 0.004 0.000 2.407 29 S HA -0.172 4.298 4.470 0.000 0.000 0.235 29 S C 1.770 176.371 174.600 0.002 0.000 1.036 29 S CA 1.428 59.629 58.200 0.003 0.000 1.013 29 S CB -0.726 62.476 63.200 0.004 0.000 0.820 29 S HN 0.541 nan 8.310 nan 0.000 0.476 30 G N 0.778 109.579 108.800 0.001 0.000 2.176 30 G HA2 -0.262 3.698 3.960 0.000 0.000 0.253 30 G HA3 -0.262 3.698 3.960 0.000 0.000 0.253 30 G C 0.053 174.952 174.900 -0.002 0.000 0.979 30 G CA 0.452 45.552 45.100 -0.000 0.000 0.641 30 G HN 0.674 nan 8.290 nan 0.000 0.530 31 K N 0.676 121.075 120.400 -0.001 0.000 2.109 31 K HA 0.536 4.856 4.320 0.000 0.000 0.243 31 K C -2.510 174.087 176.600 -0.005 0.000 1.006 31 K CA -1.893 54.393 56.287 -0.003 0.000 0.917 31 K CB 0.819 33.319 32.500 -0.000 0.000 1.081 31 K HN 0.001 nan 8.250 nan 0.000 0.468 32 P HA 0.153 nan 4.420 nan 0.000 0.275 32 P C -0.929 176.364 177.300 -0.012 0.000 1.228 32 P CA -0.219 62.875 63.100 -0.011 0.000 0.786 32 P CB 0.646 32.339 31.700 -0.013 0.000 0.927 33 R N 1.563 122.054 120.500 -0.016 0.000 2.410 33 R HA 0.366 4.706 4.340 0.000 0.000 0.288 33 R C -0.381 175.905 176.300 -0.022 0.000 1.051 33 R CA -0.824 55.265 56.100 -0.018 0.000 1.021 33 R CB 0.417 30.702 30.300 -0.024 0.000 1.032 33 R HN 0.352 nan 8.270 nan 0.000 0.481 34 L N 4.560 125.770 121.223 -0.021 0.000 2.353 34 L HA 0.204 4.544 4.340 0.000 0.000 0.269 34 L C -0.837 176.013 176.870 -0.033 0.000 1.085 34 L CA -0.350 54.473 54.840 -0.028 0.000 0.938 34 L CB 1.050 43.094 42.059 -0.026 0.000 1.312 34 L HN 0.302 nan 8.230 nan 0.000 0.429 35 V N 4.777 124.668 119.914 -0.039 0.000 2.409 35 V HA 0.288 4.408 4.120 0.000 0.000 0.270 35 V C 0.985 177.045 176.094 -0.055 0.000 1.019 35 V CA 0.269 62.542 62.300 -0.046 0.000 1.066 35 V CB -0.114 31.682 31.823 -0.046 0.000 1.021 35 V HN 0.846 nan 8.190 nan 0.000 0.476 36 A N 7.821 130.605 122.820 -0.059 0.000 2.253 36 A HA 0.813 5.133 4.320 0.000 0.000 0.316 36 A C 0.017 177.553 177.584 -0.079 0.000 1.327 36 A CA -0.682 51.312 52.037 -0.072 0.000 0.917 36 A CB 0.402 19.359 19.000 -0.071 0.000 1.162 36 A HN 0.661 nan 8.150 nan 0.000 0.535 37 R N 1.667 122.116 120.500 -0.084 0.000 2.837 37 R HA 0.631 4.971 4.340 0.000 0.000 0.271 37 R C -0.831 175.417 176.300 -0.086 0.000 0.993 37 R CA -0.532 55.520 56.100 -0.080 0.000 0.931 37 R CB 2.098 32.356 30.300 -0.069 0.000 1.206 37 R HN 0.835 nan 8.270 nan 0.000 0.474 38 K N -0.161 120.200 120.400 -0.066 0.000 2.395 38 K HA 0.645 4.966 4.320 0.000 0.000 0.245 38 K C -0.517 176.069 176.600 -0.023 0.000 1.017 38 K CA -0.768 55.488 56.287 -0.051 0.000 0.852 38 K CB 2.294 34.767 32.500 -0.045 0.000 1.311 38 K HN 0.463 nan 8.250 nan 0.000 0.452 39 S N -0.723 114.978 115.700 0.001 0.000 2.651 39 S HA 0.249 4.720 4.470 0.000 0.000 0.279 39 S C 0.034 174.641 174.600 0.012 0.000 1.148 39 S CA -0.755 57.463 58.200 0.030 0.000 0.837 39 S CB 1.176 64.436 63.200 0.100 0.000 1.138 39 S HN 0.658 nan 8.310 nan 0.000 0.478 40 N N 1.061 119.765 118.700 0.007 0.000 2.289 40 N HA -0.016 4.724 4.740 0.000 0.000 0.184 40 N C 0.814 176.296 175.510 -0.048 0.000 1.016 40 N CA 1.188 54.230 53.050 -0.014 0.000 0.872 40 N CB -0.063 38.419 38.487 -0.009 0.000 0.973 40 N HN 0.528 nan 8.380 nan 0.000 0.433 41 K N -1.241 119.106 120.400 -0.089 0.000 2.425 41 K HA 0.162 4.482 4.320 0.000 0.000 0.201 41 K C 0.112 176.487 176.600 -0.376 0.000 1.128 41 K CA 0.100 56.237 56.287 -0.249 0.000 1.000 41 K CB 0.849 33.128 32.500 -0.369 0.000 0.961 41 K HN 0.123 nan 8.250 nan 0.000 0.555 42 H N -0.562 118.535 119.070 0.046 0.000 2.864 42 H HA 0.488 5.044 4.556 0.000 0.000 0.354 42 H C -1.051 174.224 175.328 -0.089 0.000 1.208 42 H CA -0.849 55.215 56.048 0.027 0.000 1.191 42 H CB 2.213 32.087 29.762 0.186 0.000 1.889 42 H HN -0.322 nan 8.280 nan 0.000 0.574 43 V N 1.648 121.543 119.914 -0.032 0.000 2.610 43 V HA 0.229 4.349 4.120 0.000 0.000 0.298 43 V C -0.178 175.749 176.094 -0.279 0.000 1.067 43 V CA -0.700 61.520 62.300 -0.133 0.000 0.894 43 V CB 2.336 34.120 31.823 -0.066 0.000 1.015 43 V HN 0.612 nan 8.190 nan 0.000 0.432 44 R N 3.714 124.029 120.500 -0.308 0.000 2.540 44 R HA 0.882 5.222 4.340 0.000 0.000 0.287 44 R C -0.516 175.693 176.300 -0.151 0.000 0.980 44 R CA -0.146 55.780 56.100 -0.290 0.000 0.966 44 R CB 1.830 31.957 30.300 -0.289 0.000 1.106 44 R HN 0.819 nan 8.270 nan 0.000 0.480 45 A N 3.992 126.743 122.820 -0.114 0.000 2.411 45 A HA 0.363 4.683 4.320 0.000 0.000 0.285 45 A C -1.347 176.199 177.584 -0.064 0.000 1.129 45 A CA -0.728 51.258 52.037 -0.086 0.000 0.736 45 A CB 1.419 20.363 19.000 -0.093 0.000 1.186 45 A HN 0.773 nan 8.150 nan 0.000 0.445 46 Q N 1.262 121.030 119.800 -0.054 0.000 2.348 46 Q HA 0.650 4.990 4.340 0.000 0.000 0.271 46 Q C -1.187 174.791 176.000 -0.038 0.000 1.067 46 Q CA -0.655 55.124 55.803 -0.040 0.000 0.839 46 Q CB 2.825 31.543 28.738 -0.032 0.000 1.354 46 Q HN 0.680 nan 8.270 nan 0.000 0.447 47 L N 2.535 123.739 121.223 -0.032 0.000 2.295 47 L HA 0.503 4.843 4.340 0.000 0.000 0.281 47 L C -1.116 175.740 176.870 -0.023 0.000 1.018 47 L CA -0.761 54.061 54.840 -0.029 0.000 0.841 47 L CB 1.349 43.391 42.059 -0.029 0.000 1.218 47 L HN 0.387 nan 8.230 nan 0.000 0.424 48 V N 2.347 122.247 119.914 -0.023 0.000 2.581 48 V HA 0.563 4.683 4.120 0.000 0.000 0.303 48 V C 0.297 176.381 176.094 -0.017 0.000 1.041 48 V CA -0.431 61.857 62.300 -0.020 0.000 0.907 48 V CB 2.036 33.845 31.823 -0.024 0.000 0.994 48 V HN 0.666 nan 8.190 nan 0.000 0.442 49 T N 3.602 118.148 114.554 -0.013 0.000 2.940 49 T HA 0.635 4.985 4.350 0.000 0.000 0.288 49 T C -0.845 173.850 174.700 -0.009 0.000 1.045 49 T CA -0.501 61.592 62.100 -0.010 0.000 1.018 49 T CB 1.668 70.531 68.868 -0.008 0.000 1.151 49 T HN 0.289 nan 8.240 nan 0.000 0.529 50 L N 1.536 122.755 121.223 -0.006 0.000 2.334 50 L HA 0.691 5.031 4.340 0.000 0.000 0.277 50 L C 0.516 177.385 176.870 -0.001 0.000 1.075 50 L CA 0.305 55.143 54.840 -0.003 0.000 0.804 50 L CB 0.807 42.865 42.059 -0.002 0.000 1.174 50 L HN 0.828 nan 8.230 nan 0.000 0.438 51 G N 3.098 111.899 108.800 0.001 0.000 2.563 51 G HA2 0.532 4.492 3.960 0.000 0.000 0.302 51 G HA3 0.532 4.492 3.960 0.000 0.000 0.302 51 G C -2.202 172.701 174.900 0.004 0.000 1.301 51 G CA -0.979 44.122 45.100 0.002 0.000 0.965 51 G HN 0.500 nan 8.290 nan 0.000 0.480 52 P HA -0.129 nan 4.420 nan 0.000 0.218 52 P C 0.624 177.928 177.300 0.006 0.000 1.150 52 P CA 1.344 64.446 63.100 0.005 0.000 0.841 52 P CB 0.248 31.950 31.700 0.003 0.000 0.784 53 N N -1.987 116.717 118.700 0.007 0.000 2.536 53 N HA 0.382 5.122 4.740 0.000 0.000 0.286 53 N C 0.165 175.681 175.510 0.011 0.000 1.577 53 N CA 0.148 53.203 53.050 0.009 0.000 0.883 53 N CB 1.160 39.651 38.487 0.007 0.000 1.390 53 N HN 0.142 nan 8.380 nan 0.000 0.491 54 G N 0.317 109.124 108.800 0.011 0.000 2.335 54 G HA2 -0.071 3.889 3.960 0.000 0.000 0.592 54 G HA3 -0.071 3.889 3.960 0.000 0.000 0.592 54 G C -1.584 173.319 174.900 0.005 0.000 1.442 54 G CA -0.920 44.186 45.100 0.011 0.000 0.976 54 G HN 0.019 nan 8.290 nan 0.000 0.652 55 D N -0.046 120.354 120.400 0.001 0.000 2.346 55 D HA 0.346 4.987 4.640 0.000 0.000 0.236 55 D C -0.273 176.024 176.300 -0.005 0.000 1.259 55 D CA 0.597 54.593 54.000 -0.005 0.000 0.898 55 D CB 0.834 41.626 40.800 -0.014 0.000 1.178 55 D HN 0.350 nan 8.370 nan 0.000 0.457 56 D N -0.278 120.118 120.400 -0.007 0.000 2.696 56 D HA 0.181 4.821 4.640 0.000 0.000 0.251 56 D C -1.014 175.281 176.300 -0.009 0.000 1.188 56 D CA -0.366 53.631 54.000 -0.006 0.000 0.876 56 D CB 1.373 42.170 40.800 -0.005 0.000 1.334 56 D HN 0.006 nan 8.370 nan 0.000 0.540 57 T N 3.811 118.361 114.554 -0.008 0.000 2.728 57 T HA 0.176 4.526 4.350 0.000 0.000 0.296 57 T C 1.428 176.123 174.700 -0.008 0.000 0.940 57 T CA -0.315 61.779 62.100 -0.010 0.000 1.013 57 T CB 1.023 69.886 68.868 -0.008 0.000 0.912 57 T HN 0.189 nan 8.240 nan 0.000 0.484 58 L N 2.645 123.862 121.223 -0.011 0.000 2.408 58 L HA 0.519 4.859 4.340 0.000 0.000 0.215 58 L C 1.107 177.971 176.870 -0.011 0.000 1.081 58 L CA 0.495 55.330 54.840 -0.010 0.000 0.840 58 L CB -0.155 41.898 42.059 -0.011 0.000 1.002 58 L HN 0.741 nan 8.230 nan 0.000 0.468 59 A N -1.499 121.313 122.820 -0.014 0.000 2.566 59 A HA 0.736 5.056 4.320 0.000 0.000 0.297 59 A C -0.471 177.101 177.584 -0.020 0.000 1.059 59 A CA 0.007 52.034 52.037 -0.016 0.000 0.691 59 A CB 1.180 20.166 19.000 -0.023 0.000 1.282 59 A HN 0.019 nan 8.150 nan 0.000 0.401 60 S N 0.044 115.735 115.700 -0.016 0.000 2.794 60 S HA 1.014 5.484 4.470 0.000 0.000 0.299 60 S C -0.488 174.102 174.600 -0.017 0.000 1.179 60 S CA -0.309 57.880 58.200 -0.018 0.000 0.838 60 S CB 1.630 64.828 63.200 -0.003 0.000 1.206 60 S HN 2.613 nan 8.310 nan 0.000 0.523 61 A N 0.745 123.556 122.820 -0.015 0.000 2.547 61 A HA 0.596 4.916 4.320 0.000 0.000 0.300 61 A C -1.578 176.007 177.584 0.003 0.000 1.061 61 A CA -0.519 51.513 52.037 -0.009 0.000 0.808 61 A CB 0.643 19.609 19.000 -0.056 0.000 1.304 61 A HN 0.925 nan 8.150 nan 0.000 0.393 62 H N 2.056 121.093 119.070 -0.055 0.000 2.492 62 H HA 0.475 5.031 4.556 0.000 0.000 0.345 62 H C 1.456 176.744 175.328 -0.066 0.000 1.136 62 H CA 0.397 56.401 56.048 -0.074 0.000 1.202 62 H CB 2.273 31.969 29.762 -0.109 0.000 1.524 62 H HN 0.859 nan 8.280 nan 0.000 0.506 63 S N 2.125 117.862 115.700 0.062 0.000 2.465 63 S HA -0.211 4.259 4.470 0.000 0.000 0.241 63 S C 1.898 176.643 174.600 0.241 0.000 1.000 63 S CA 1.374 59.649 58.200 0.126 0.000 0.964 63 S CB -0.290 63.005 63.200 0.158 0.000 0.763 63 S HN 0.619 nan 8.310 nan 0.000 0.512 64 S N 3.021 118.882 115.700 0.269 0.000 2.371 64 S HA -0.135 4.335 4.470 0.000 0.000 0.224 64 S C 1.530 176.175 174.600 0.075 0.000 1.029 64 S CA 0.861 59.092 58.200 0.051 0.000 0.978 64 S CB -0.820 62.118 63.200 -0.435 0.000 0.833 64 S HN 0.804 nan 8.310 nan 0.000 0.466 65 D N 0.915 121.355 120.400 0.067 0.000 2.338 65 D HA 0.032 4.672 4.640 0.000 0.000 0.239 65 D C 1.520 177.945 176.300 0.208 0.000 1.095 65 D CA -0.041 54.024 54.000 0.108 0.000 0.888 65 D CB -0.032 40.826 40.800 0.097 0.000 0.899 65 D HN 0.364 nan 8.370 nan 0.000 0.525 66 L N 1.225 122.552 121.223 0.174 0.000 2.131 66 L HA 0.116 4.456 4.340 0.000 0.000 0.206 66 L C 2.463 179.526 176.870 0.323 0.000 1.087 66 L CA 1.245 56.184 54.840 0.165 0.000 0.767 66 L CB -0.626 41.397 42.059 -0.061 0.000 0.917 66 L HN 0.089 nan 8.230 nan 0.000 0.441 67 A N -0.833 122.177 122.820 0.316 0.000 2.019 67 A HA -0.267 4.053 4.320 0.000 0.000 0.219 67 A C 2.208 179.923 177.584 0.219 0.000 1.164 67 A CA 1.564 53.795 52.037 0.323 0.000 0.644 67 A CB -0.742 18.402 19.000 0.239 0.000 0.805 67 A HN 0.613 nan 8.150 nan 0.000 0.449 68 E N -1.572 118.718 120.200 0.150 0.000 2.455 68 E HA -0.200 4.150 4.350 0.000 0.000 0.202 68 E C 0.275 176.706 176.600 -0.281 0.000 1.045 68 E CA 0.977 57.336 56.400 -0.069 0.000 0.872 68 E CB -0.151 29.470 29.700 -0.132 0.000 0.792 68 E HN 0.795 nan 8.360 nan 0.000 0.542 69 Y N -1.633 118.741 120.300 0.123 0.000 2.612 69 Y HA 0.357 4.907 4.550 0.000 0.000 0.250 69 Y C 1.257 177.266 175.900 0.183 0.000 1.175 69 Y CA 0.164 58.339 58.100 0.125 0.000 1.205 69 Y CB 1.627 40.147 38.460 0.099 0.000 1.201 69 Y HN 0.166 nan 8.280 nan 0.000 0.532 70 G N -1.412 107.573 108.800 0.308 0.000 2.316 70 G HA2 -0.242 3.718 3.960 0.000 0.000 0.203 70 G HA3 -0.242 3.718 3.960 0.000 0.000 0.203 70 G C 0.101 175.304 174.900 0.505 0.000 0.999 70 G CA -0.541 44.766 45.100 0.345 0.000 0.649 70 G HN 0.302 nan 8.290 nan 0.000 0.489 71 W N 2.454 123.893 121.300 0.231 0.000 2.385 71 W HA 0.393 5.053 4.660 0.000 0.000 0.336 71 W C 0.733 177.320 176.519 0.114 0.000 1.351 71 W CA 1.224 58.608 57.345 0.064 0.000 1.295 71 W CB 0.494 29.953 29.460 -0.002 0.000 1.239 71 W HN 0.375 nan 8.180 nan 0.000 0.565 72 E N 4.004 124.035 120.200 -0.282 0.000 2.714 72 E HA 0.295 4.645 4.350 0.000 0.000 0.219 72 E C -0.182 175.904 176.600 -0.856 0.000 0.979 72 E CA -0.062 56.219 56.400 -0.197 0.000 1.092 72 E CB 0.358 30.210 29.700 0.253 0.000 1.049 72 E HN 0.356 nan 8.360 nan 0.000 0.487 73 A N 1.102 123.010 122.820 -1.520 0.000 2.312 73 A HA 0.702 5.022 4.320 0.000 0.000 0.310 73 A C -2.563 174.688 177.584 -0.555 0.000 1.139 73 A CA -1.511 49.670 52.037 -1.426 0.000 0.886 73 A CB 0.431 18.469 19.000 -1.603 0.000 1.350 73 A HN 0.027 nan 8.150 nan 0.000 0.479 74 P HA 0.105 nan 4.420 nan 0.000 0.271 74 P C 0.337 177.777 177.300 0.234 0.000 1.233 74 P CA 0.726 63.772 63.100 -0.090 0.000 0.795 74 P CB 0.319 31.920 31.700 -0.165 0.000 0.936 75 T N -3.877 110.757 114.554 0.132 0.000 3.380 75 T HA 0.464 4.814 4.350 0.000 0.000 0.289 75 T C 0.642 175.388 174.700 0.078 0.000 1.012 75 T CA -0.237 61.977 62.100 0.188 0.000 0.944 75 T CB -0.712 68.327 68.868 0.284 0.000 1.172 75 T HN 0.465 nan 8.240 nan 0.000 0.502 76 G N 1.636 110.464 108.800 0.048 0.000 4.773 76 G HA2 0.408 4.369 3.960 0.000 0.000 0.269 76 G HA3 0.408 4.369 3.960 0.000 0.000 0.269 76 G C -0.326 174.605 174.900 0.051 0.000 0.992 76 G CA -0.759 44.353 45.100 0.021 0.000 0.775 76 G HN 0.612 nan 8.290 nan 0.000 0.471 77 N N -1.442 117.313 118.700 0.092 0.000 3.002 77 N HA 0.506 5.247 4.740 0.000 0.000 0.331 77 N C 1.411 176.986 175.510 0.108 0.000 1.384 77 N CA -1.007 52.114 53.050 0.119 0.000 0.780 77 N CB 0.657 39.243 38.487 0.164 0.000 1.492 77 N HN -0.243 nan 8.380 nan 0.000 0.608 78 M N -0.763 118.916 119.600 0.133 0.000 2.065 78 M HA -0.014 4.466 4.480 0.000 0.000 0.259 78 M C -0.853 175.483 176.300 0.059 0.000 1.071 78 M CA 1.847 57.198 55.300 0.086 0.000 1.109 78 M CB -2.491 30.153 32.600 0.072 0.000 1.313 78 M HN 0.460 nan 8.290 nan 0.000 0.408 79 P HA -0.129 nan 4.420 nan 0.000 0.216 79 P C 1.942 179.301 177.300 0.099 0.000 1.153 79 P CA 1.668 64.741 63.100 -0.045 0.000 0.858 79 P CB -0.096 31.636 31.700 0.053 0.000 0.789 80 S N -1.212 114.483 115.700 -0.009 0.000 2.348 80 S HA -0.198 4.272 4.470 0.000 0.000 0.221 80 S C 1.952 176.503 174.600 -0.081 0.000 1.033 80 S CA 1.504 59.587 58.200 -0.195 0.000 1.010 80 S CB -1.145 62.035 63.200 -0.034 0.000 0.891 80 S HN 0.078 nan 8.310 nan 0.000 0.442 81 A N 0.646 123.474 122.820 0.013 0.000 1.849 81 A HA -0.178 4.142 4.320 0.000 0.000 0.217 81 A C 1.984 179.602 177.584 0.056 0.000 1.202 81 A CA 2.133 54.182 52.037 0.020 0.000 0.629 81 A CB -1.614 17.410 19.000 0.039 0.000 0.834 81 A HN 0.768 nan 8.150 nan 0.000 0.447 82 Y N 0.538 120.869 120.300 0.051 0.000 2.040 82 Y HA -0.305 4.245 4.550 0.000 0.000 0.275 82 Y C 2.087 178.024 175.900 0.062 0.000 1.171 82 Y CA 2.309 60.483 58.100 0.122 0.000 1.123 82 Y CB -0.441 38.198 38.460 0.299 0.000 0.963 82 Y HN 0.255 nan 8.280 nan 0.000 0.493 83 L N -0.678 120.735 121.223 0.317 0.000 1.989 83 L HA -0.307 4.033 4.340 0.000 0.000 0.211 83 L C 2.432 179.225 176.870 -0.129 0.000 1.071 83 L CA 2.110 56.985 54.840 0.058 0.000 0.749 83 L CB -1.169 40.800 42.059 -0.149 0.000 0.890 83 L HN 0.260 nan 8.230 nan 0.000 0.431 84 T N -0.331 114.139 114.554 -0.140 0.000 2.699 84 T HA -0.185 4.165 4.350 0.000 0.000 0.268 84 T C 1.808 176.420 174.700 -0.146 0.000 1.036 84 T CA 1.434 63.450 62.100 -0.139 0.000 1.147 84 T CB -0.714 68.084 68.868 -0.117 0.000 0.862 84 T HN 0.610 nan 8.240 nan 0.000 0.446 85 G N 1.415 110.116 108.800 -0.166 0.000 2.421 85 G HA2 -0.140 3.820 3.960 0.000 0.000 0.216 85 G HA3 -0.140 3.820 3.960 0.000 0.000 0.216 85 G C 1.505 176.271 174.900 -0.224 0.000 1.171 85 G CA 0.788 45.774 45.100 -0.190 0.000 0.775 85 G HN 0.431 nan 8.290 nan 0.000 0.543 86 L N 0.247 121.289 121.223 -0.300 0.000 2.083 86 L HA 0.044 4.384 4.340 0.000 0.000 0.209 86 L C 2.487 179.248 176.870 -0.182 0.000 1.083 86 L CA 1.571 56.255 54.840 -0.260 0.000 0.752 86 L CB -0.679 41.231 42.059 -0.248 0.000 0.899 86 L HN 0.196 nan 8.230 nan 0.000 0.433 87 L N 0.108 121.220 121.223 -0.185 0.000 1.994 87 L HA -0.069 4.271 4.340 0.000 0.000 0.208 87 L C 2.541 179.328 176.870 -0.139 0.000 1.071 87 L CA 2.233 56.959 54.840 -0.191 0.000 0.745 87 L CB -1.312 40.615 42.059 -0.220 0.000 0.892 87 L HN 0.280 nan 8.230 nan 0.000 0.431 88 A N -0.547 122.201 122.820 -0.120 0.000 1.940 88 A HA -0.094 4.226 4.320 0.000 0.000 0.219 88 A C 2.344 179.875 177.584 -0.087 0.000 1.176 88 A CA 1.610 53.594 52.037 -0.089 0.000 0.631 88 A CB -1.639 17.311 19.000 -0.083 0.000 0.814 88 A HN 0.562 nan 8.150 nan 0.000 0.446 89 G N -0.119 108.615 108.800 -0.109 0.000 2.440 89 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 89 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 89 G C 1.558 176.408 174.900 -0.083 0.000 1.154 89 G CA 1.137 46.176 45.100 -0.100 0.000 0.767 89 G HN 0.450 nan 8.290 nan 0.000 0.552 90 L N -0.485 120.684 121.223 -0.090 0.000 2.005 90 L HA -0.008 4.332 4.340 0.000 0.000 0.207 90 L C 3.144 179.982 176.870 -0.054 0.000 1.072 90 L CA 1.123 55.920 54.840 -0.072 0.000 0.744 90 L CB -0.441 41.566 42.059 -0.086 0.000 0.895 90 L HN 0.101 nan 8.230 nan 0.000 0.433 91 R N 0.066 120.532 120.500 -0.056 0.000 2.103 91 R HA -0.204 4.137 4.340 0.000 0.000 0.242 91 R C 2.422 178.704 176.300 -0.030 0.000 1.142 91 R CA 1.460 57.539 56.100 -0.034 0.000 0.960 91 R CB -0.636 29.646 30.300 -0.030 0.000 0.858 91 R HN 0.411 nan 8.270 nan 0.000 0.439 92 A N 0.951 123.748 122.820 -0.039 0.000 1.851 92 A HA -0.246 4.074 4.320 0.000 0.000 0.216 92 A C 2.090 179.657 177.584 -0.029 0.000 1.195 92 A CA 1.352 53.368 52.037 -0.034 0.000 0.622 92 A CB -0.547 18.428 19.000 -0.042 0.000 0.831 92 A HN 0.248 nan 8.150 nan 0.000 0.444 93 Q N -0.873 118.907 119.800 -0.033 0.000 2.112 93 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 93 Q C 2.084 178.072 176.000 -0.020 0.000 0.987 93 Q CA 1.695 57.481 55.803 -0.027 0.000 0.858 93 Q CB -0.385 28.334 28.738 -0.031 0.000 0.905 93 Q HN 0.666 nan 8.270 nan 0.000 0.420 94 E N 0.203 120.392 120.200 -0.019 0.000 2.085 94 E HA -0.131 4.220 4.350 0.000 0.000 0.194 94 E C 1.637 178.232 176.600 -0.009 0.000 0.994 94 E CA 1.182 57.575 56.400 -0.011 0.000 0.801 94 E CB -0.118 29.576 29.700 -0.009 0.000 0.743 94 E HN 0.314 nan 8.360 nan 0.000 0.453 95 A N -0.515 122.299 122.820 -0.011 0.000 2.248 95 A HA 0.110 4.431 4.320 0.000 0.000 0.210 95 A C 1.602 179.181 177.584 -0.009 0.000 1.174 95 A CA 1.432 53.464 52.037 -0.009 0.000 0.750 95 A CB -0.382 18.612 19.000 -0.010 0.000 0.780 95 A HN 0.355 nan 8.150 nan 0.000 0.478 96 G N -2.149 106.645 108.800 -0.010 0.000 2.141 96 G HA2 -0.165 3.795 3.960 0.000 0.000 0.231 96 G HA3 -0.165 3.795 3.960 0.000 0.000 0.231 96 G C 0.084 174.977 174.900 -0.011 0.000 0.984 96 G CA 0.035 45.129 45.100 -0.009 0.000 0.660 96 G HN 0.728 nan 8.290 nan 0.000 0.525 97 V N 1.268 121.174 119.914 -0.014 0.000 2.461 97 V HA 0.376 4.496 4.120 0.000 0.000 0.275 97 V C 1.214 177.298 176.094 -0.017 0.000 1.047 97 V CA -0.031 62.260 62.300 -0.015 0.000 0.955 97 V CB 1.530 33.341 31.823 -0.019 0.000 0.988 97 V HN 0.352 nan 8.190 nan 0.000 0.471 98 E N 3.507 123.698 120.200 -0.014 0.000 2.094 98 E HA 0.103 4.453 4.350 0.000 0.000 0.193 98 E C 0.512 177.104 176.600 -0.013 0.000 0.950 98 E CA 0.432 56.824 56.400 -0.013 0.000 0.842 98 E CB 0.514 30.209 29.700 -0.009 0.000 0.816 98 E HN 0.912 nan 8.360 nan 0.000 0.465 99 E N 0.016 120.210 120.200 -0.010 0.000 2.378 99 E HA 0.760 5.111 4.350 0.000 0.000 0.265 99 E C -0.943 175.652 176.600 -0.007 0.000 0.932 99 E CA -1.181 55.215 56.400 -0.007 0.000 0.795 99 E CB 2.610 32.310 29.700 0.000 0.000 1.296 99 E HN 0.034 nan 8.360 nan 0.000 0.438 100 A N 0.103 122.921 122.820 -0.003 0.000 2.566 100 A HA 0.528 4.848 4.320 0.000 0.000 0.290 100 A C -1.326 176.262 177.584 0.007 0.000 1.071 100 A CA -0.367 51.668 52.037 -0.003 0.000 0.658 100 A CB 1.242 20.235 19.000 -0.013 0.000 1.285 100 A HN 0.854 nan 8.150 nan 0.000 0.427 101 V N -1.087 118.831 119.914 0.007 0.000 2.555 101 V HA 0.769 4.889 4.120 0.000 0.000 0.302 101 V C -0.168 175.937 176.094 0.018 0.000 1.038 101 V CA -0.856 61.455 62.300 0.018 0.000 0.887 101 V CB 1.301 33.134 31.823 0.015 0.000 0.991 101 V HN 1.381 nan 8.190 nan 0.000 0.434 102 L N 3.831 125.077 121.223 0.038 0.000 2.565 102 L HA 0.364 4.704 4.340 0.000 0.000 0.275 102 L C 0.090 176.976 176.870 0.026 0.000 1.137 102 L CA 0.864 55.730 54.840 0.042 0.000 0.915 102 L CB -0.221 41.896 42.059 0.097 0.000 1.232 102 L HN 0.931 nan 8.230 nan 0.000 0.473 103 D N 5.518 125.917 120.400 -0.002 0.000 2.359 103 D HA 0.118 4.758 4.640 0.000 0.000 0.230 103 D C 0.784 177.063 176.300 -0.036 0.000 1.118 103 D CA -0.311 53.678 54.000 -0.019 0.000 0.844 103 D CB 0.792 41.572 40.800 -0.033 0.000 1.059 103 D HN 0.672 nan 8.370 nan 0.000 0.493 104 I N 1.280 121.825 120.570 -0.042 0.000 3.904 104 I HA 0.374 4.545 4.170 0.000 0.000 0.333 104 I C 1.107 177.180 176.117 -0.074 0.000 1.361 104 I CA -0.296 60.957 61.300 -0.077 0.000 1.116 104 I CB 0.021 37.946 38.000 -0.125 0.000 1.028 104 I HN 0.439 nan 8.210 nan 0.000 0.398 105 G N 2.879 111.643 108.800 -0.060 0.000 2.634 105 G HA2 -0.350 3.610 3.960 0.000 0.000 0.309 105 G HA3 -0.350 3.610 3.960 0.000 0.000 0.309 105 G C 0.384 175.254 174.900 -0.050 0.000 1.265 105 G CA 0.671 45.735 45.100 -0.059 0.000 0.998 105 G HN 0.407 nan 8.290 nan 0.000 0.551 106 L N 1.454 122.649 121.223 -0.046 0.000 2.627 106 L HA 0.215 4.555 4.340 0.000 0.000 0.232 106 L C 1.080 177.925 176.870 -0.043 0.000 1.150 106 L CA -0.136 54.684 54.840 -0.034 0.000 0.917 106 L CB -0.617 41.428 42.059 -0.023 0.000 1.104 106 L HN 0.324 nan 8.230 nan 0.000 0.445 107 N N -0.821 117.841 118.700 -0.064 0.000 2.513 107 N HA 0.147 4.888 4.740 0.000 0.000 0.274 107 N C -0.161 175.294 175.510 -0.091 0.000 1.189 107 N CA -0.055 52.945 53.050 -0.084 0.000 0.975 107 N CB 0.853 39.269 38.487 -0.119 0.000 1.157 107 N HN -0.056 nan 8.380 nan 0.000 0.465 108 S N 1.464 117.109 115.700 -0.092 0.000 2.537 108 S HA 0.227 4.697 4.470 0.000 0.000 0.275 108 S C -2.042 172.479 174.600 -0.133 0.000 1.272 108 S CA -0.952 57.202 58.200 -0.076 0.000 1.050 108 S CB 1.173 64.345 63.200 -0.046 0.000 0.961 108 S HN 0.440 nan 8.310 nan 0.000 0.496 109 P HA 0.104 nan 4.420 nan 0.000 0.269 109 P C -0.343 177.040 177.300 0.138 0.000 1.601 109 P CA -0.015 63.068 63.100 -0.029 0.000 0.831 109 P CB -0.709 31.105 31.700 0.190 0.000 1.688 110 T N 2.639 117.199 114.554 0.010 0.000 2.934 110 T HA 0.068 4.418 4.350 0.000 0.000 0.306 110 T C -2.184 172.671 174.700 0.258 0.000 1.042 110 T CA -0.516 61.640 62.100 0.093 0.000 1.145 110 T CB -0.292 68.583 68.868 0.012 0.000 0.982 110 T HN 0.051 nan 8.240 nan 0.000 0.544 111 P HA 0.179 nan 4.420 nan 0.000 0.266 111 P C 0.980 178.402 177.300 0.203 0.000 1.195 111 P CA 0.565 63.809 63.100 0.241 0.000 0.768 111 P CB 0.283 32.044 31.700 0.100 0.000 0.838 112 G N 1.556 110.502 108.800 0.243 0.000 2.187 112 G HA2 -0.269 3.691 3.960 0.000 0.000 0.261 112 G HA3 -0.269 3.691 3.960 0.000 0.000 0.261 112 G C 0.513 175.486 174.900 0.123 0.000 1.000 112 G CA 0.279 45.471 45.100 0.153 0.000 0.718 112 G HN 0.558 nan 8.290 nan 0.000 0.519 113 S N -0.862 114.933 115.700 0.159 0.000 2.617 113 S HA 0.358 4.828 4.470 0.000 0.000 0.259 113 S C 1.664 176.263 174.600 -0.002 0.000 1.301 113 S CA 0.283 58.480 58.200 -0.005 0.000 0.984 113 S CB 0.987 64.093 63.200 -0.158 0.000 0.954 113 S HN 0.422 nan 8.310 nan 0.000 0.572 114 K N 0.624 120.995 120.400 -0.049 0.000 2.057 114 K HA -0.095 4.225 4.320 0.000 0.000 0.206 114 K C 2.104 178.679 176.600 -0.041 0.000 1.050 114 K CA 1.328 57.603 56.287 -0.020 0.000 0.935 114 K CB -0.625 31.860 32.500 -0.026 0.000 0.715 114 K HN 0.557 nan 8.250 nan 0.000 0.439 115 V N -0.677 119.150 119.914 -0.146 0.000 2.282 115 V HA -0.276 3.844 4.120 0.000 0.000 0.249 115 V C 1.992 178.055 176.094 -0.051 0.000 1.057 115 V CA 1.671 63.870 62.300 -0.167 0.000 1.032 115 V CB -1.197 30.439 31.823 -0.312 0.000 0.645 115 V HN 0.177 nan 8.190 nan 0.000 0.447 116 F N 1.136 121.087 119.950 0.002 0.000 2.293 116 F HA 0.047 4.575 4.527 0.000 0.000 0.300 116 F C 2.723 178.538 175.800 0.025 0.000 1.086 116 F CA 0.849 58.857 58.000 0.013 0.000 1.375 116 F CB -0.371 38.643 39.000 0.024 0.000 1.045 116 F HN 0.267 nan 8.300 nan 0.000 0.516 117 A N 0.810 123.756 122.820 0.211 0.000 1.872 117 A HA -0.119 4.201 4.320 0.000 0.000 0.214 117 A C 2.108 179.747 177.584 0.092 0.000 1.187 117 A CA 1.185 53.339 52.037 0.195 0.000 0.614 117 A CB -0.922 18.184 19.000 0.177 0.000 0.826 117 A HN 0.349 nan 8.150 nan 0.000 0.442 118 I N -0.356 120.232 120.570 0.029 0.000 2.208 118 I HA -0.342 3.829 4.170 0.000 0.000 0.245 118 I C 2.834 178.905 176.117 -0.076 0.000 1.097 118 I CA 1.975 63.245 61.300 -0.051 0.000 1.363 118 I CB -0.414 37.553 38.000 -0.055 0.000 1.051 118 I HN 0.566 nan 8.210 nan 0.000 0.413 119 Q N 1.062 120.861 119.800 -0.001 0.000 2.084 119 Q HA -0.274 4.066 4.340 0.000 0.000 0.202 119 Q C 2.161 178.114 176.000 -0.078 0.000 0.978 119 Q CA 1.778 57.577 55.803 -0.007 0.000 0.844 119 Q CB -0.056 28.744 28.738 0.103 0.000 0.898 119 Q HN 0.486 nan 8.270 nan 0.000 0.426 120 E N -0.848 119.329 120.200 -0.039 0.000 2.051 120 E HA -0.176 4.174 4.350 0.000 0.000 0.192 120 E C 1.850 178.308 176.600 -0.238 0.000 0.991 120 E CA 1.133 57.495 56.400 -0.063 0.000 0.799 120 E CB -0.283 29.506 29.700 0.147 0.000 0.748 120 E HN 0.553 nan 8.360 nan 0.000 0.449 121 G N 0.697 109.176 108.800 -0.535 0.000 2.421 121 G HA2 -0.273 3.687 3.960 0.000 0.000 0.216 121 G HA3 -0.273 3.687 3.960 0.000 0.000 0.216 121 G C 1.653 176.291 174.900 -0.437 0.000 1.171 121 G CA 1.029 45.563 45.100 -0.944 0.000 0.775 121 G HN 0.410 nan 8.290 nan 0.000 0.543 122 A N 0.772 123.419 122.820 -0.288 0.000 1.908 122 A HA 0.010 4.330 4.320 0.000 0.000 0.218 122 A C 2.407 179.895 177.584 -0.160 0.000 1.181 122 A CA 1.370 53.295 52.037 -0.186 0.000 0.627 122 A CB -0.370 18.549 19.000 -0.134 0.000 0.818 122 A HN 0.400 nan 8.150 nan 0.000 0.445 123 I N -0.147 120.318 120.570 -0.175 0.000 2.226 123 I HA -0.236 3.934 4.170 0.000 0.000 0.245 123 I C 1.701 177.733 176.117 -0.141 0.000 1.100 123 I CA 1.456 62.654 61.300 -0.170 0.000 1.374 123 I CB -0.482 37.357 38.000 -0.268 0.000 1.057 123 I HN 0.253 nan 8.210 nan 0.000 0.413 124 D N 1.208 121.521 120.400 -0.145 0.000 2.218 124 D HA -0.103 4.537 4.640 0.000 0.000 0.204 124 D C 2.132 178.385 176.300 -0.078 0.000 0.976 124 D CA 1.281 55.227 54.000 -0.091 0.000 0.853 124 D CB -0.031 40.750 40.800 -0.031 0.000 0.939 124 D HN 0.336 nan 8.370 nan 0.000 0.481 125 A N -0.024 122.734 122.820 -0.103 0.000 2.248 125 A HA 0.250 4.570 4.320 0.000 0.000 0.210 125 A C 1.711 179.257 177.584 -0.063 0.000 1.174 125 A CA 1.335 53.322 52.037 -0.083 0.000 0.750 125 A CB -0.328 18.612 19.000 -0.101 0.000 0.780 125 A HN 0.288 nan 8.150 nan 0.000 0.478 126 G N -2.458 106.304 108.800 -0.063 0.000 2.134 126 G HA2 -0.115 3.845 3.960 0.000 0.000 0.209 126 G HA3 -0.115 3.845 3.960 0.000 0.000 0.209 126 G C -0.234 174.639 174.900 -0.045 0.000 0.993 126 G CA 0.074 45.146 45.100 -0.048 0.000 0.669 126 G HN 0.487 nan 8.290 nan 0.000 0.519 127 L N 1.921 123.110 121.223 -0.057 0.000 2.275 127 L HA 0.526 4.866 4.340 0.000 0.000 0.288 127 L C -0.310 176.536 176.870 -0.039 0.000 1.046 127 L CA -0.853 53.959 54.840 -0.047 0.000 0.805 127 L CB 1.157 43.182 42.059 -0.056 0.000 1.193 127 L HN 0.104 nan 8.230 nan 0.000 0.426 128 D N 6.545 126.935 120.400 -0.016 0.000 2.336 128 D HA 0.330 4.970 4.640 0.000 0.000 0.249 128 D C -0.394 175.920 176.300 0.023 0.000 1.213 128 D CA 0.482 54.487 54.000 0.009 0.000 0.870 128 D CB 0.851 41.659 40.800 0.014 0.000 1.076 128 D HN 0.311 nan 8.370 nan 0.000 0.483 129 I N 3.328 123.931 120.570 0.054 0.000 2.512 129 I HA 0.190 4.360 4.170 0.000 0.000 0.287 129 I C -2.461 173.774 176.117 0.197 0.000 1.069 129 I CA -2.281 59.064 61.300 0.076 0.000 1.056 129 I CB 2.506 40.523 38.000 0.028 0.000 1.229 129 I HN -0.103 nan 8.210 nan 0.000 0.429 130 P HA 0.013 nan 4.420 nan 0.000 0.260 130 P C -1.015 176.356 177.300 0.119 0.000 1.185 130 P CA 0.719 63.863 63.100 0.073 0.000 0.763 130 P CB 0.111 31.824 31.700 0.022 0.000 0.776 131 H N 1.477 120.525 119.070 -0.037 0.000 2.936 131 H HA 0.508 5.064 4.556 0.000 0.000 0.309 131 H C -1.258 174.018 175.328 -0.088 0.000 1.348 131 H CA -0.917 55.093 56.048 -0.063 0.000 1.180 131 H CB 1.357 31.083 29.762 -0.060 0.000 1.889 131 H HN 0.158 nan 8.280 nan 0.000 0.560 132 N N 0.797 119.456 118.700 -0.069 0.000 2.648 132 N HA 0.067 4.807 4.740 0.000 0.000 0.261 132 N C -0.134 175.334 175.510 -0.071 0.000 1.138 132 N CA -0.237 52.731 53.050 -0.136 0.000 0.804 132 N CB 0.961 39.351 38.487 -0.162 0.000 1.237 132 N HN 0.507 nan 8.380 nan 0.000 0.532 133 D N 0.912 121.325 120.400 0.023 0.000 2.200 133 D HA -0.253 4.388 4.640 0.000 0.000 0.192 133 D C 0.377 176.662 176.300 -0.024 0.000 1.008 133 D CA 1.785 55.809 54.000 0.040 0.000 0.872 133 D CB 0.132 40.957 40.800 0.042 0.000 0.923 133 D HN 0.746 nan 8.370 nan 0.000 0.447 134 D N -0.521 119.849 120.400 -0.050 0.000 2.413 134 D HA 0.024 4.664 4.640 0.000 0.000 0.237 134 D C 0.897 177.148 176.300 -0.082 0.000 1.171 134 D CA -0.106 53.865 54.000 -0.049 0.000 0.839 134 D CB 0.495 41.273 40.800 -0.036 0.000 0.950 134 D HN 0.045 nan 8.370 nan 0.000 0.499 135 V N -0.201 119.620 119.914 -0.155 0.000 3.432 135 V HA 0.288 4.408 4.120 0.000 0.000 0.298 135 V C -0.018 175.917 176.094 -0.266 0.000 1.464 135 V CA -0.236 61.908 62.300 -0.260 0.000 1.046 135 V CB -0.004 31.520 31.823 -0.497 0.000 0.887 135 V HN 0.236 nan 8.190 nan 0.000 0.441 136 L N 1.302 122.447 121.223 -0.130 0.000 2.399 136 L HA 0.722 5.062 4.340 0.000 0.000 0.265 136 L C 0.788 177.697 176.870 0.065 0.000 1.089 136 L CA -0.040 54.801 54.840 0.002 0.000 0.802 136 L CB 1.211 43.289 42.059 0.031 0.000 1.180 136 L HN 0.217 nan 8.230 nan 0.000 0.454 137 A N 0.798 123.688 122.820 0.117 0.000 2.366 137 A HA 0.065 4.385 4.320 0.000 0.000 0.249 137 A C -0.154 177.495 177.584 0.109 0.000 1.084 137 A CA -0.386 51.703 52.037 0.087 0.000 0.794 137 A CB 0.183 19.220 19.000 0.062 0.000 1.034 137 A HN 0.773 nan 8.150 nan 0.000 0.491 138 D N 1.169 121.613 120.400 0.074 0.000 2.450 138 D HA -0.105 4.535 4.640 0.000 0.000 0.247 138 D C 1.233 177.639 176.300 0.175 0.000 1.162 138 D CA -0.141 53.923 54.000 0.108 0.000 0.879 138 D CB 0.250 41.083 40.800 0.055 0.000 1.163 138 D HN 0.720 nan 8.370 nan 0.000 0.472 139 W N 3.994 125.289 121.300 -0.009 0.000 2.256 139 W HA -0.347 4.313 4.660 0.000 0.000 0.311 139 W C 1.327 177.819 176.519 -0.046 0.000 1.258 139 W CA 0.596 57.931 57.345 -0.016 0.000 1.269 139 W CB 0.309 29.772 29.460 0.006 0.000 1.134 139 W HN 0.534 nan 8.180 nan 0.000 0.518 140 Q N -0.065 119.658 119.800 -0.127 0.000 2.049 140 Q HA -0.184 4.156 4.340 0.000 0.000 0.198 140 Q C 2.211 178.062 176.000 -0.248 0.000 0.971 140 Q CA 1.510 57.143 55.803 -0.282 0.000 0.833 140 Q CB -0.884 27.783 28.738 -0.118 0.000 0.896 140 Q HN 0.434 nan 8.270 nan 0.000 0.434 141 R N 0.310 120.737 120.500 -0.122 0.000 2.193 141 R HA -0.095 4.245 4.340 0.000 0.000 0.229 141 R C 1.654 177.860 176.300 -0.156 0.000 1.110 141 R CA 1.433 57.478 56.100 -0.090 0.000 0.988 141 R CB 0.125 30.316 30.300 -0.182 0.000 0.871 141 R HN 0.185 nan 8.270 nan 0.000 0.458 142 T N 0.165 114.568 114.554 -0.252 0.000 2.812 142 T HA -0.030 4.320 4.350 0.000 0.000 0.264 142 T C 1.708 175.865 174.700 -0.904 0.000 1.042 142 T CA 0.941 62.833 62.100 -0.345 0.000 1.140 142 T CB -0.095 68.688 68.868 -0.141 0.000 0.870 142 T HN 0.339 nan 8.240 nan 0.000 0.445 143 R N 0.512 120.314 120.500 -1.163 0.000 2.120 143 R HA 0.042 4.382 4.340 0.000 0.000 0.234 143 R C 1.530 177.362 176.300 -0.780 0.000 1.123 143 R CA 1.005 56.216 56.100 -1.482 0.000 0.975 143 R CB -0.137 29.686 30.300 -0.794 0.000 0.866 143 R HN 0.527 nan 8.270 nan 0.000 0.446 144 G N -1.203 107.372 108.800 -0.375 0.000 2.245 144 G HA2 -0.147 3.813 3.960 0.000 0.000 0.130 144 G HA3 -0.147 3.813 3.960 0.000 0.000 0.130 144 G C 0.507 175.318 174.900 -0.148 0.000 1.040 144 G CA 0.030 45.032 45.100 -0.163 0.000 0.713 144 G HN 0.382 nan 8.290 nan 0.000 0.488 145 A N 0.460 123.247 122.820 -0.054 0.000 1.968 145 A HA 0.119 4.440 4.320 0.000 0.000 0.217 145 A C 2.073 179.656 177.584 -0.002 0.000 1.169 145 A CA 2.095 54.106 52.037 -0.044 0.000 0.638 145 A CB -0.617 18.355 19.000 -0.046 0.000 0.812 145 A HN 1.160 nan 8.150 nan 0.000 0.446 146 H N -0.448 118.581 119.070 -0.068 0.000 2.421 146 H HA -0.035 4.521 4.556 0.000 0.000 0.298 146 H C 1.945 177.268 175.328 -0.008 0.000 1.087 146 H CA 1.422 57.443 56.048 -0.045 0.000 1.330 146 H CB -0.873 28.850 29.762 -0.065 0.000 1.388 146 H HN 0.511 nan 8.280 nan 0.000 0.526 147 I N 0.876 121.094 120.570 -0.586 0.000 2.406 147 I HA -0.063 4.107 4.170 0.000 0.000 0.249 147 I C 2.544 178.593 176.117 -0.114 0.000 1.122 147 I CA 1.088 62.197 61.300 -0.318 0.000 1.431 147 I CB -0.385 37.384 38.000 -0.385 0.000 1.087 147 I HN 0.253 nan 8.210 nan 0.000 0.424 148 A N 0.723 123.462 122.820 -0.136 0.000 1.877 148 A HA -0.230 4.090 4.320 0.000 0.000 0.216 148 A C 2.064 179.623 177.584 -0.042 0.000 1.186 148 A CA 1.805 53.784 52.037 -0.097 0.000 0.620 148 A CB -0.745 18.204 19.000 -0.085 0.000 0.822 148 A HN 0.593 nan 8.150 nan 0.000 0.443 149 E N -1.995 118.202 120.200 -0.006 0.000 2.516 149 E HA -0.118 4.232 4.350 0.000 0.000 0.199 149 E C 1.314 177.977 176.600 0.104 0.000 1.069 149 E CA 0.509 56.928 56.400 0.031 0.000 0.876 149 E CB -0.107 29.614 29.700 0.036 0.000 0.843 149 E HN 0.789 nan 8.360 nan 0.000 0.530 150 Y N 1.091 121.353 120.300 -0.064 0.000 2.301 150 Y HA -0.029 4.521 4.550 0.000 0.000 0.295 150 Y C 1.822 177.693 175.900 -0.049 0.000 1.126 150 Y CA 0.717 58.791 58.100 -0.044 0.000 1.154 150 Y CB 0.166 38.599 38.460 -0.045 0.000 1.075 150 Y HN -0.078 nan 8.280 nan 0.000 0.534 151 D N 0.252 120.591 120.400 -0.102 0.000 2.350 151 D HA -0.162 4.478 4.640 0.000 0.000 0.216 151 D C 1.470 177.685 176.300 -0.141 0.000 0.968 151 D CA 0.722 54.605 54.000 -0.195 0.000 0.894 151 D CB 0.186 40.878 40.800 -0.179 0.000 0.909 151 D HN 0.400 nan 8.370 nan 0.000 0.520 152 E N 0.518 120.668 120.200 -0.084 0.000 2.110 152 E HA -0.112 4.238 4.350 0.000 0.000 0.193 152 E C 0.985 177.546 176.600 -0.064 0.000 0.988 152 E CA 0.867 57.233 56.400 -0.057 0.000 0.804 152 E CB -0.069 29.619 29.700 -0.021 0.000 0.745 152 E HN 0.347 nan 8.360 nan 0.000 0.458 153 Q N 0.419 120.170 119.800 -0.083 0.000 2.404 153 Q HA 0.058 4.398 4.340 0.000 0.000 0.272 153 Q C 0.655 176.569 176.000 -0.144 0.000 0.939 153 Q CA -0.525 55.226 55.803 -0.088 0.000 0.945 153 Q CB 0.099 28.798 28.738 -0.064 0.000 1.195 153 Q HN 0.204 nan 8.270 nan 0.000 0.415 154 L N 1.337 122.486 121.223 -0.123 0.000 2.018 154 L HA -0.314 4.026 4.340 0.000 0.000 0.246 154 L C 1.580 178.392 176.870 -0.097 0.000 1.073 154 L CA 2.751 57.520 54.840 -0.118 0.000 0.893 154 L CB -0.328 41.679 42.059 -0.086 0.000 0.926 154 L HN 0.689 nan 8.230 nan 0.000 0.426 155 E N -2.073 118.087 120.200 -0.067 0.000 4.851 155 E HA -0.271 4.079 4.350 0.000 0.000 0.236 155 E C -0.383 176.188 176.600 -0.048 0.000 0.875 155 E CA 1.435 57.804 56.400 -0.051 0.000 1.939 155 E CB -0.970 28.701 29.700 -0.048 0.000 1.780 155 E HN 0.742 nan 8.360 nan 0.000 0.453 156 E N 0.157 120.320 120.200 -0.062 0.000 2.335 156 E HA 0.367 4.717 4.350 0.000 0.000 0.280 156 E C -2.817 173.749 176.600 -0.057 0.000 0.918 156 E CA -1.987 54.384 56.400 -0.048 0.000 0.765 156 E CB 2.190 31.864 29.700 -0.044 0.000 1.218 156 E HN -0.062 nan 8.360 nan 0.000 0.425 157 P HA -0.025 nan 4.420 nan 0.000 0.265 157 P C 0.461 177.773 177.300 0.020 0.000 1.222 157 P CA -0.160 62.934 63.100 -0.010 0.000 0.767 157 P CB 0.447 32.161 31.700 0.022 0.000 0.801 158 L N 4.655 125.875 121.223 -0.006 0.000 2.187 158 L HA -0.090 4.250 4.340 0.000 0.000 0.213 158 L C 0.124 177.183 176.870 0.316 0.000 1.100 158 L CA 1.827 56.705 54.840 0.063 0.000 0.765 158 L CB -0.768 41.286 42.059 -0.009 0.000 0.904 158 L HN 0.236 nan 8.230 nan 0.000 0.437 159 Y N -0.690 119.616 120.300 0.010 0.000 2.335 159 Y HA 0.289 4.840 4.550 0.000 0.000 0.339 159 Y C 1.492 177.408 175.900 0.026 0.000 0.987 159 Y CA -0.640 57.482 58.100 0.037 0.000 1.140 159 Y CB 1.441 39.956 38.460 0.091 0.000 1.173 159 Y HN -0.023 nan 8.280 nan 0.000 0.486 160 S N 2.603 118.359 115.700 0.093 0.000 2.348 160 S HA 0.048 4.518 4.470 0.000 0.000 0.219 160 S C 1.341 175.969 174.600 0.048 0.000 1.033 160 S CA 0.786 59.015 58.200 0.048 0.000 0.974 160 S CB -0.570 62.633 63.200 0.006 0.000 0.868 160 S HN 0.926 nan 8.310 nan 0.000 0.459 161 G N 0.987 109.797 108.800 0.016 0.000 2.597 161 G HA2 0.030 3.991 3.960 0.000 0.000 0.283 161 G HA3 0.030 3.991 3.960 0.000 0.000 0.283 161 G C -0.358 174.600 174.900 0.097 0.000 1.319 161 G CA -0.130 44.988 45.100 0.030 0.000 1.054 161 G HN 0.484 nan 8.290 nan 0.000 0.583 162 D N -0.373 120.087 120.400 0.101 0.000 2.517 162 D HA 0.225 4.865 4.640 0.000 0.000 0.220 162 D C -1.241 175.205 176.300 0.242 0.000 1.158 162 D CA -0.158 53.915 54.000 0.122 0.000 0.992 162 D CB -0.356 40.492 40.800 0.080 0.000 1.058 162 D HN 0.072 nan 8.370 nan 0.000 0.516 163 F N 3.707 123.696 119.950 0.065 0.000 3.397 163 F HA 0.080 4.607 4.527 0.000 0.000 0.406 163 F C -1.097 174.754 175.800 0.085 0.000 1.166 163 F CA -0.797 57.258 58.000 0.091 0.000 1.322 163 F CB 0.129 39.227 39.000 0.163 0.000 2.322 163 F HN 0.153 nan 8.300 nan 0.000 0.709 164 D N 1.842 122.084 120.400 -0.264 0.000 5.510 164 D HA -0.211 4.429 4.640 0.000 0.000 0.166 164 D C 0.724 176.944 176.300 -0.134 0.000 1.533 164 D CA 0.978 54.827 54.000 -0.252 0.000 1.191 164 D CB -0.532 40.011 40.800 -0.428 0.000 0.789 164 D HN 0.569 nan 8.370 nan 0.000 0.493 165 A N 1.077 123.819 122.820 -0.129 0.000 1.838 165 A HA 0.380 4.700 4.320 0.000 0.000 0.215 165 A C 2.327 179.821 177.584 -0.149 0.000 1.273 165 A CA 2.535 54.509 52.037 -0.104 0.000 0.602 165 A CB -1.294 17.654 19.000 -0.087 0.000 0.934 165 A HN 1.438 nan 8.150 nan 0.000 0.461 166 A N -1.398 121.335 122.820 -0.145 0.000 2.172 166 A HA 0.234 4.554 4.320 0.000 0.000 0.216 166 A C 0.263 177.736 177.584 -0.184 0.000 1.154 166 A CA 1.037 52.985 52.037 -0.148 0.000 0.701 166 A CB -0.640 18.295 19.000 -0.109 0.000 0.789 166 A HN 0.662 nan 8.150 nan 0.000 0.465 167 D N -2.720 117.548 120.400 -0.219 0.000 10.655 167 D HA -0.145 4.495 4.640 0.000 0.000 0.358 167 D C -0.682 175.538 176.300 -0.132 0.000 3.091 167 D CA 0.977 54.849 54.000 -0.213 0.000 2.547 167 D CB -0.753 39.896 40.800 -0.251 0.000 1.197 167 D HN 0.249 nan 8.370 nan 0.000 0.966 168 L N 0.711 121.921 121.223 -0.022 0.000 2.417 168 L HA 0.262 4.602 4.340 0.000 0.000 0.259 168 L C -1.801 175.171 176.870 0.170 0.000 1.023 168 L CA -1.571 53.294 54.840 0.041 0.000 0.901 168 L CB 1.772 43.825 42.059 -0.010 0.000 1.227 168 L HN 0.080 nan 8.230 nan 0.000 0.454 169 P HA -0.081 nan 4.420 nan 0.000 0.230 169 P C 0.835 178.276 177.300 0.235 0.000 1.158 169 P CA 0.778 63.960 63.100 0.136 0.000 0.769 169 P CB 0.443 32.143 31.700 0.001 0.000 0.807 170 E N -1.830 118.478 120.200 0.180 0.000 2.106 170 E HA -0.193 4.157 4.350 0.000 0.000 0.192 170 E C 1.848 178.614 176.600 0.277 0.000 0.984 170 E CA 0.915 57.421 56.400 0.176 0.000 0.806 170 E CB -1.006 28.750 29.700 0.092 0.000 0.750 170 E HN 0.482 nan 8.360 nan 0.000 0.458 171 H N -1.181 118.003 119.070 0.190 0.000 2.426 171 H HA -0.207 4.349 4.556 0.000 0.000 0.298 171 H C 1.819 177.385 175.328 0.397 0.000 1.107 171 H CA 1.140 57.327 56.048 0.231 0.000 1.298 171 H CB -0.047 29.833 29.762 0.197 0.000 1.377 171 H HN 0.239 nan 8.280 nan 0.000 0.519 172 F N 1.754 121.955 119.950 0.419 0.000 2.051 172 F HA -0.220 4.307 4.527 0.000 0.000 0.296 172 F C 2.106 178.040 175.800 0.224 0.000 1.122 172 F CA 1.876 60.097 58.000 0.368 0.000 1.201 172 F CB -0.505 38.603 39.000 0.180 0.000 0.978 172 F HN 0.180 nan 8.300 nan 0.000 0.472 173 D N 0.421 120.907 120.400 0.144 0.000 2.133 173 D HA -0.221 4.419 4.640 0.000 0.000 0.195 173 D C 2.023 178.337 176.300 0.023 0.000 0.997 173 D CA 1.963 55.972 54.000 0.016 0.000 0.840 173 D CB -0.442 40.430 40.800 0.120 0.000 0.947 173 D HN 0.564 nan 8.370 nan 0.000 0.452 174 E N 0.294 120.572 120.200 0.130 0.000 2.077 174 E HA -0.160 4.190 4.350 0.000 0.000 0.193 174 E C 2.165 178.854 176.600 0.149 0.000 0.989 174 E CA 0.357 56.844 56.400 0.144 0.000 0.800 174 E CB -0.073 29.741 29.700 0.189 0.000 0.746 174 E HN 0.105 nan 8.360 nan 0.000 0.452 175 L N 1.648 122.995 121.223 0.206 0.000 2.005 175 L HA -0.146 4.194 4.340 0.000 0.000 0.207 175 L C 2.460 179.330 176.870 -0.000 0.000 1.072 175 L CA 1.784 56.727 54.840 0.172 0.000 0.744 175 L CB -0.574 41.648 42.059 0.272 0.000 0.895 175 L HN -0.050 nan 8.230 nan 0.000 0.433 176 R N -0.259 120.141 120.500 -0.167 0.000 2.094 176 R HA -0.283 4.057 4.340 0.000 0.000 0.239 176 R C 2.239 178.514 176.300 -0.043 0.000 1.137 176 R CA 1.996 58.001 56.100 -0.158 0.000 0.943 176 R CB -0.507 29.611 30.300 -0.304 0.000 0.850 176 R HN 0.500 nan 8.270 nan 0.000 0.433 177 E N -0.038 120.149 120.200 -0.021 0.000 2.147 177 E HA -0.200 4.150 4.350 0.000 0.000 0.199 177 E C 1.587 178.208 176.600 0.035 0.000 1.005 177 E CA 2.596 59.009 56.400 0.022 0.000 0.810 177 E CB -0.392 29.332 29.700 0.039 0.000 0.736 177 E HN 0.453 nan 8.360 nan 0.000 0.460 178 T N 0.509 115.093 114.554 0.050 0.000 2.777 178 T HA -0.042 4.308 4.350 0.000 0.000 0.266 178 T C 1.787 176.515 174.700 0.047 0.000 1.040 178 T CA 1.345 63.490 62.100 0.074 0.000 1.141 178 T CB -0.186 68.760 68.868 0.130 0.000 0.868 178 T HN 0.142 nan 8.240 nan 0.000 0.444 179 L N 0.317 121.539 121.223 -0.001 0.000 2.072 179 L HA 0.006 4.346 4.340 0.000 0.000 0.205 179 L C 2.110 178.964 176.870 -0.026 0.000 1.079 179 L CA 0.652 55.461 54.840 -0.052 0.000 0.752 179 L CB -0.614 41.381 42.059 -0.107 0.000 0.906 179 L HN 0.201 nan 8.230 nan 0.000 0.436 180 L N -0.244 120.975 121.223 -0.007 0.000 2.450 180 L HA -0.103 4.237 4.340 0.000 0.000 0.224 180 L C 1.135 178.010 176.870 0.008 0.000 1.149 180 L CA 1.025 55.866 54.840 0.001 0.000 0.816 180 L CB -1.081 40.986 42.059 0.013 0.000 0.932 180 L HN 0.241 nan 8.230 nan 0.000 0.449 181 D N -0.281 120.130 120.400 0.017 0.000 2.390 181 D HA -0.009 4.631 4.640 0.000 0.000 0.249 181 D C 1.364 177.678 176.300 0.023 0.000 1.144 181 D CA 0.662 54.677 54.000 0.026 0.000 0.880 181 D CB 1.670 42.494 40.800 0.040 0.000 1.182 181 D HN 0.153 nan 8.370 nan 0.000 0.451 182 G N 4.462 113.274 108.800 0.020 0.000 2.469 182 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 182 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 182 G C 1.016 175.931 174.900 0.025 0.000 1.150 182 G CA 0.659 45.770 45.100 0.018 0.000 0.763 182 G HN 0.594 nan 8.290 nan 0.000 0.561 183 D N -0.014 120.406 120.400 0.033 0.000 1.852 183 D HA -0.064 4.577 4.640 0.000 0.000 0.277 183 D C 1.357 177.692 176.300 0.058 0.000 1.056 183 D CA 0.606 54.631 54.000 0.041 0.000 0.962 183 D CB -0.441 40.385 40.800 0.043 0.000 1.390 183 D HN 0.223 nan 8.370 nan 0.000 0.518 184 I N 1.339 121.958 120.570 0.082 0.000 4.597 184 I HA -0.297 3.873 4.170 0.000 0.000 0.126 184 I C -0.773 175.432 176.117 0.146 0.000 1.125 184 I CA 0.320 61.702 61.300 0.138 0.000 2.678 184 I CB 0.104 38.191 38.000 0.145 0.000 1.753 184 I HN 0.213 nan 8.210 nan 0.000 0.329 185 E N 8.360 128.656 120.200 0.161 0.000 2.081 185 E HA 0.232 4.582 4.350 0.000 0.000 0.270 185 E C 0.281 177.013 176.600 0.220 0.000 1.180 185 E CA -0.379 56.101 56.400 0.133 0.000 0.926 185 E CB 0.488 30.231 29.700 0.072 0.000 1.035 185 E HN 0.431 nan 8.360 nan 0.000 0.418 186 L N 0.000 121.314 121.223 0.151 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.921 54.840 0.135 0.000 0.813 186 L CB 0.000 42.087 42.059 0.047 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502