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 1yjn_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 0.000 177.323 177.584 -0.435 0.000 1.274 1 A CA 0.000 51.739 52.037 -0.496 0.000 0.836 1 A CB 0.000 18.549 19.000 -0.752 0.000 0.831 2 T N 0.508 114.674 114.554 -0.648 0.000 2.516 2 T HA 0.257 4.607 4.350 0.000 0.000 0.261 2 T C 1.211 175.848 174.700 -0.104 0.000 1.130 2 T CA 2.310 64.249 62.100 -0.268 0.000 1.193 2 T CB -0.646 68.144 68.868 -0.131 0.000 0.864 2 T HN 1.366 nan 8.240 nan 0.000 0.410 3 G N -0.284 108.509 108.800 -0.012 0.000 3.085 3 G HA2 0.496 4.456 3.960 0.000 0.000 0.264 3 G HA3 0.496 4.456 3.960 0.000 0.000 0.264 3 G C -2.148 172.790 174.900 0.063 0.000 1.206 3 G CA -0.602 44.512 45.100 0.024 0.000 0.809 3 G HN 0.111 nan 8.290 nan 0.000 0.592 4 P HA 0.174 nan 4.420 nan 0.000 0.221 4 P C 1.726 179.066 177.300 0.066 0.000 1.155 4 P CA 0.472 63.602 63.100 0.051 0.000 0.812 4 P CB 0.355 32.073 31.700 0.030 0.000 0.801 5 R N -1.895 118.649 120.500 0.072 0.000 2.193 5 R HA 0.005 4.345 4.340 0.000 0.000 0.213 5 R C 0.538 176.882 176.300 0.073 0.000 1.055 5 R CA -0.056 56.078 56.100 0.057 0.000 0.995 5 R CB -0.501 29.825 30.300 0.044 0.000 0.893 5 R HN 0.199 nan 8.270 nan 0.000 0.459 6 Y N 2.128 122.424 120.300 -0.006 0.000 2.904 6 Y HA -0.173 4.377 4.550 0.000 0.000 0.336 6 Y C 0.100 175.994 175.900 -0.009 0.000 1.263 6 Y CA 0.436 58.532 58.100 -0.007 0.000 1.547 6 Y CB 0.336 38.793 38.460 -0.006 0.000 1.272 6 Y HN -0.255 nan 8.280 nan 0.000 0.596 7 K N 4.949 125.024 120.400 -0.542 0.000 2.316 7 K HA 0.468 4.788 4.320 0.000 0.000 0.267 7 K C -1.949 174.424 176.600 -0.378 0.000 1.025 7 K CA -0.523 55.563 56.287 -0.335 0.000 0.896 7 K CB 0.704 33.043 32.500 -0.269 0.000 1.124 7 K HN 0.419 nan 8.250 nan 0.000 0.451 8 V N 7.501 127.361 119.914 -0.089 0.000 2.406 8 V HA 0.323 4.444 4.120 0.000 0.000 0.272 8 V C -1.862 174.212 176.094 -0.034 0.000 1.043 8 V CA -1.792 60.519 62.300 0.018 0.000 0.915 8 V CB 0.853 32.745 31.823 0.116 0.000 0.988 8 V HN 0.837 nan 8.190 nan 0.000 0.466 9 P HA 0.057 nan 4.420 nan 0.000 0.269 9 P C 0.157 177.421 177.300 -0.060 0.000 1.211 9 P CA 0.088 63.154 63.100 -0.057 0.000 0.781 9 P CB 0.357 32.041 31.700 -0.027 0.000 0.877 10 M N 1.526 121.054 119.600 -0.120 0.000 2.252 10 M HA 0.019 4.499 4.480 0.000 0.000 0.333 10 M C 2.017 178.291 176.300 -0.042 0.000 1.111 10 M CA 0.411 55.633 55.300 -0.129 0.000 1.140 10 M CB 0.244 32.655 32.600 -0.315 0.000 1.538 10 M HN 0.401 nan 8.290 nan 0.000 0.448 11 R N 1.705 122.204 120.500 -0.002 0.000 2.122 11 R HA -0.178 4.162 4.340 0.000 0.000 0.236 11 R C 1.697 178.039 176.300 0.069 0.000 1.129 11 R CA 2.093 58.214 56.100 0.034 0.000 0.925 11 R CB -0.086 30.237 30.300 0.038 0.000 0.850 11 R HN 0.602 nan 8.270 nan 0.000 0.431 12 R N -0.188 120.387 120.500 0.126 0.000 2.377 12 R HA -0.129 4.211 4.340 0.000 0.000 0.207 12 R C 2.047 178.467 176.300 0.200 0.000 1.075 12 R CA 0.794 56.995 56.100 0.168 0.000 1.035 12 R CB -0.110 30.319 30.300 0.214 0.000 0.857 12 R HN 0.116 nan 8.270 nan 0.000 0.475 13 R N 0.962 121.556 120.500 0.156 0.000 2.128 13 R HA 0.068 4.408 4.340 0.000 0.000 0.211 13 R C 1.824 178.167 176.300 0.071 0.000 1.067 13 R CA 0.940 57.115 56.100 0.125 0.000 1.010 13 R CB 0.048 30.370 30.300 0.037 0.000 0.922 13 R HN 0.010 nan 8.270 nan 0.000 0.457 14 R N 0.628 121.158 120.500 0.051 0.000 2.088 14 R HA -0.112 4.228 4.340 0.000 0.000 0.232 14 R C 2.100 178.428 176.300 0.046 0.000 1.136 14 R CA 2.119 58.245 56.100 0.043 0.000 0.926 14 R CB -0.498 29.826 30.300 0.040 0.000 0.837 14 R HN 0.321 nan 8.270 nan 0.000 0.429 15 E N 0.196 120.425 120.200 0.049 0.000 2.284 15 E HA -0.155 4.195 4.350 0.000 0.000 0.200 15 E C 0.336 176.962 176.600 0.042 0.000 1.008 15 E CA 0.668 57.094 56.400 0.042 0.000 0.829 15 E CB -0.090 29.635 29.700 0.043 0.000 0.744 15 E HN 0.476 nan 8.360 nan 0.000 0.491 16 A N 0.778 123.631 122.820 0.055 0.000 2.546 16 A HA -0.267 4.053 4.320 0.000 0.000 0.295 16 A C 0.858 178.465 177.584 0.038 0.000 1.455 16 A CA 1.343 53.411 52.037 0.052 0.000 0.730 16 A CB -1.762 17.262 19.000 0.039 0.000 1.111 16 A HN 0.464 nan 8.150 nan 0.000 0.411 17 R N -1.166 119.358 120.500 0.041 0.000 2.556 17 R HA 0.215 4.555 4.340 0.000 0.000 0.276 17 R C -0.139 176.154 176.300 -0.012 0.000 0.931 17 R CA 0.561 56.668 56.100 0.013 0.000 1.061 17 R CB 0.560 30.866 30.300 0.010 0.000 1.432 17 R HN 0.419 nan 8.270 nan 0.000 0.547 18 T N 1.570 116.123 114.554 -0.001 0.000 2.840 18 T HA 0.131 4.481 4.350 0.000 0.000 0.287 18 T C -1.470 173.202 174.700 -0.047 0.000 0.991 18 T CA -0.607 61.429 62.100 -0.106 0.000 0.964 18 T CB 2.358 71.055 68.868 -0.285 0.000 0.954 18 T HN -0.005 nan 8.240 nan 0.000 0.438 19 D N 2.606 122.966 120.400 -0.068 0.000 2.456 19 D HA 0.125 4.765 4.640 0.000 0.000 0.219 19 D C 0.198 176.494 176.300 -0.008 0.000 1.126 19 D CA -0.348 53.673 54.000 0.035 0.000 0.890 19 D CB 0.474 41.293 40.800 0.031 0.000 1.025 19 D HN 0.479 nan 8.370 nan 0.000 0.511 20 Y N 2.150 122.457 120.300 0.011 0.000 2.224 20 Y HA -0.170 4.380 4.550 0.000 0.000 0.289 20 Y C 2.447 178.311 175.900 -0.061 0.000 1.146 20 Y CA 1.045 59.120 58.100 -0.041 0.000 1.182 20 Y CB -0.214 38.193 38.460 -0.089 0.000 0.983 20 Y HN 0.622 nan 8.280 nan 0.000 0.524 21 H N -0.322 118.835 119.070 0.144 0.000 2.387 21 H HA -0.202 4.354 4.556 0.000 0.000 0.299 21 H C 2.095 177.447 175.328 0.041 0.000 1.099 21 H CA 1.916 58.011 56.048 0.077 0.000 1.315 21 H CB -0.028 29.767 29.762 0.056 0.000 1.380 21 H HN 0.478 nan 8.280 nan 0.000 0.513 22 Q N 0.820 120.698 119.800 0.130 0.000 2.212 22 Q HA -0.082 4.258 4.340 0.000 0.000 0.199 22 Q C 2.419 178.424 176.000 0.009 0.000 0.950 22 Q CA 0.432 56.270 55.803 0.059 0.000 0.863 22 Q CB 0.233 28.992 28.738 0.035 0.000 0.944 22 Q HN 0.254 nan 8.270 nan 0.000 0.465 23 R N 0.041 120.522 120.500 -0.032 0.000 2.120 23 R HA -0.152 4.188 4.340 0.000 0.000 0.234 23 R C 2.151 178.428 176.300 -0.038 0.000 1.123 23 R CA 1.054 57.106 56.100 -0.081 0.000 0.975 23 R CB -0.161 30.013 30.300 -0.210 0.000 0.866 23 R HN 0.306 nan 8.270 nan 0.000 0.446 24 L N 0.851 122.069 121.223 -0.007 0.000 2.056 24 L HA -0.029 4.311 4.340 0.000 0.000 0.207 24 L C 2.098 178.973 176.870 0.010 0.000 1.078 24 L CA 1.721 56.563 54.840 0.004 0.000 0.749 24 L CB -0.361 41.701 42.059 0.005 0.000 0.901 24 L HN 0.034 nan 8.230 nan 0.000 0.433 25 R N -1.267 119.246 120.500 0.022 0.000 2.120 25 R HA -0.119 4.221 4.340 0.000 0.000 0.234 25 R C 2.018 178.325 176.300 0.011 0.000 1.123 25 R CA 1.010 57.124 56.100 0.023 0.000 0.975 25 R CB -0.365 29.955 30.300 0.034 0.000 0.866 25 R HN 0.244 nan 8.270 nan 0.000 0.446 26 L N 0.466 121.690 121.223 0.002 0.000 1.961 26 L HA -0.131 4.210 4.340 0.000 0.000 0.210 26 L C 2.042 178.908 176.870 -0.007 0.000 1.072 26 L CA 1.707 56.544 54.840 -0.005 0.000 0.749 26 L CB -1.117 40.930 42.059 -0.019 0.000 0.889 26 L HN 0.245 nan 8.230 nan 0.000 0.432 27 L N -0.640 120.576 121.223 -0.012 0.000 2.270 27 L HA -0.287 4.053 4.340 0.000 0.000 0.217 27 L C 2.480 179.348 176.870 -0.004 0.000 1.107 27 L CA 1.054 55.888 54.840 -0.010 0.000 0.772 27 L CB -0.572 41.480 42.059 -0.011 0.000 0.902 27 L HN 0.364 nan 8.230 nan 0.000 0.439 28 K N 0.034 120.434 120.400 0.000 0.000 2.057 28 K HA -0.154 4.166 4.320 0.000 0.000 0.207 28 K C 2.375 178.977 176.600 0.002 0.000 1.049 28 K CA 1.668 57.957 56.287 0.003 0.000 0.931 28 K CB -0.187 32.317 32.500 0.007 0.000 0.714 28 K HN 0.427 nan 8.250 nan 0.000 0.440 29 S N -0.333 115.368 115.700 0.002 0.000 2.387 29 S HA -0.150 4.320 4.470 0.000 0.000 0.230 29 S C 1.794 176.394 174.600 0.000 0.000 1.035 29 S CA 1.450 59.651 58.200 0.002 0.000 1.014 29 S CB -0.592 62.609 63.200 0.003 0.000 0.836 29 S HN 0.523 nan 8.310 nan 0.000 0.466 30 G N 1.025 109.824 108.800 -0.002 0.000 2.241 30 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 30 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 30 G C 0.090 174.988 174.900 -0.004 0.000 0.998 30 G CA 0.303 45.401 45.100 -0.003 0.000 0.621 30 G HN 0.673 nan 8.290 nan 0.000 0.519 31 K N 1.104 121.502 120.400 -0.003 0.000 2.138 31 K HA 0.485 4.805 4.320 0.000 0.000 0.251 31 K C -2.485 174.110 176.600 -0.008 0.000 1.015 31 K CA -1.621 54.664 56.287 -0.004 0.000 0.917 31 K CB 0.487 32.986 32.500 -0.001 0.000 1.021 31 K HN 0.050 nan 8.250 nan 0.000 0.485 32 P HA 0.119 nan 4.420 nan 0.000 0.275 32 P C -0.875 176.415 177.300 -0.015 0.000 1.228 32 P CA -0.134 62.958 63.100 -0.014 0.000 0.786 32 P CB 0.610 32.301 31.700 -0.015 0.000 0.927 33 R N 1.726 122.214 120.500 -0.020 0.000 2.357 33 R HA 0.342 4.682 4.340 0.000 0.000 0.296 33 R C -0.363 175.921 176.300 -0.027 0.000 1.052 33 R CA -0.801 55.286 56.100 -0.023 0.000 0.988 33 R CB 0.337 30.619 30.300 -0.030 0.000 1.025 33 R HN 0.354 nan 8.270 nan 0.000 0.469 34 L N 4.715 125.923 121.223 -0.025 0.000 2.314 34 L HA 0.201 4.541 4.340 0.000 0.000 0.275 34 L C -0.784 176.062 176.870 -0.040 0.000 1.068 34 L CA -0.385 54.435 54.840 -0.033 0.000 0.894 34 L CB 1.154 43.196 42.059 -0.030 0.000 1.275 34 L HN 0.307 nan 8.230 nan 0.000 0.432 35 V N 5.382 125.268 119.914 -0.047 0.000 2.409 35 V HA 0.306 4.427 4.120 0.000 0.000 0.270 35 V C 0.995 177.050 176.094 -0.065 0.000 1.019 35 V CA 0.167 62.434 62.300 -0.055 0.000 1.066 35 V CB -0.025 31.765 31.823 -0.055 0.000 1.021 35 V HN 0.882 nan 8.190 nan 0.000 0.476 36 A N 7.832 130.610 122.820 -0.070 0.000 2.260 36 A HA 0.768 5.088 4.320 0.000 0.000 0.312 36 A C 0.064 177.594 177.584 -0.089 0.000 1.321 36 A CA -0.621 51.366 52.037 -0.083 0.000 0.928 36 A CB 0.238 19.184 19.000 -0.090 0.000 1.158 36 A HN 0.653 nan 8.150 nan 0.000 0.542 37 R N 2.056 122.500 120.500 -0.093 0.000 2.686 37 R HA 0.520 4.860 4.340 0.000 0.000 0.283 37 R C -0.779 175.466 176.300 -0.092 0.000 0.978 37 R CA -0.476 55.571 56.100 -0.088 0.000 0.897 37 R CB 2.114 32.365 30.300 -0.082 0.000 1.192 37 R HN 0.824 nan 8.270 nan 0.000 0.457 38 K N 0.145 120.503 120.400 -0.071 0.000 2.258 38 K HA 0.653 4.973 4.320 0.000 0.000 0.236 38 K C -0.323 176.259 176.600 -0.030 0.000 1.008 38 K CA -0.784 55.470 56.287 -0.054 0.000 0.869 38 K CB 2.026 34.499 32.500 -0.045 0.000 1.171 38 K HN 0.463 nan 8.250 nan 0.000 0.447 39 S N -0.507 115.191 115.700 -0.003 0.000 2.579 39 S HA 0.205 4.675 4.470 0.000 0.000 0.272 39 S C 0.129 174.741 174.600 0.020 0.000 1.141 39 S CA -0.769 57.448 58.200 0.028 0.000 0.843 39 S CB 1.132 64.385 63.200 0.089 0.000 1.122 39 S HN 0.662 nan 8.310 nan 0.000 0.468 40 N N 2.041 120.751 118.700 0.017 0.000 2.091 40 N HA -0.091 4.649 4.740 0.000 0.000 0.193 40 N C 0.856 176.347 175.510 -0.031 0.000 1.021 40 N CA 1.492 54.541 53.050 -0.002 0.000 0.862 40 N CB -0.153 38.335 38.487 0.003 0.000 1.018 40 N HN 0.599 nan 8.380 nan 0.000 0.429 41 K N -1.029 119.337 120.400 -0.057 0.000 2.358 41 K HA 0.150 4.470 4.320 0.000 0.000 0.200 41 K C 0.072 176.424 176.600 -0.414 0.000 1.030 41 K CA 0.099 56.255 56.287 -0.218 0.000 1.097 41 K CB 0.762 33.106 32.500 -0.261 0.000 0.862 41 K HN 0.212 nan 8.250 nan 0.000 0.534 42 H N -0.955 118.142 119.070 0.044 0.000 2.943 42 H HA 0.445 5.001 4.556 0.000 0.000 0.323 42 H C -1.176 174.111 175.328 -0.067 0.000 1.296 42 H CA -0.796 55.274 56.048 0.037 0.000 1.155 42 H CB 2.145 32.020 29.762 0.188 0.000 1.882 42 H HN -0.328 nan 8.280 nan 0.000 0.553 43 V N 1.462 121.380 119.914 0.007 0.000 2.653 43 V HA 0.226 4.346 4.120 0.000 0.000 0.298 43 V C -0.402 175.539 176.094 -0.255 0.000 1.097 43 V CA -0.649 61.584 62.300 -0.111 0.000 0.908 43 V CB 2.554 34.343 31.823 -0.056 0.000 1.024 43 V HN 0.600 nan 8.190 nan 0.000 0.435 44 R N 3.697 124.027 120.500 -0.284 0.000 2.474 44 R HA 0.873 5.213 4.340 0.000 0.000 0.295 44 R C -0.491 175.716 176.300 -0.155 0.000 0.980 44 R CA -0.034 55.894 56.100 -0.287 0.000 0.934 44 R CB 1.837 31.960 30.300 -0.295 0.000 1.101 44 R HN 0.854 nan 8.270 nan 0.000 0.469 45 A N 4.282 127.029 122.820 -0.122 0.000 2.457 45 A HA 0.363 4.683 4.320 0.000 0.000 0.283 45 A C -1.282 176.260 177.584 -0.071 0.000 1.166 45 A CA -0.719 51.262 52.037 -0.092 0.000 0.740 45 A CB 1.180 20.123 19.000 -0.094 0.000 1.181 45 A HN 0.762 nan 8.150 nan 0.000 0.446 46 Q N 1.435 121.198 119.800 -0.062 0.000 2.306 46 Q HA 0.606 4.946 4.340 0.000 0.000 0.265 46 Q C -1.114 174.860 176.000 -0.044 0.000 1.022 46 Q CA -0.619 55.155 55.803 -0.047 0.000 0.853 46 Q CB 2.717 31.430 28.738 -0.042 0.000 1.327 46 Q HN 0.686 nan 8.270 nan 0.000 0.449 47 L N 2.900 124.101 121.223 -0.037 0.000 2.313 47 L HA 0.421 4.761 4.340 0.000 0.000 0.273 47 L C -0.871 175.982 176.870 -0.028 0.000 1.028 47 L CA -0.651 54.170 54.840 -0.033 0.000 0.871 47 L CB 1.107 43.147 42.059 -0.032 0.000 1.242 47 L HN 0.379 nan 8.230 nan 0.000 0.434 48 V N 2.026 121.923 119.914 -0.029 0.000 2.716 48 V HA 0.531 4.651 4.120 0.000 0.000 0.304 48 V C 0.330 176.411 176.094 -0.022 0.000 1.053 48 V CA -0.311 61.974 62.300 -0.026 0.000 0.984 48 V CB 1.945 33.749 31.823 -0.031 0.000 1.021 48 V HN 0.631 nan 8.190 nan 0.000 0.467 49 T N 2.580 117.123 114.554 -0.019 0.000 2.906 49 T HA 0.579 4.929 4.350 0.000 0.000 0.295 49 T C -0.942 173.749 174.700 -0.015 0.000 1.075 49 T CA -0.445 61.646 62.100 -0.016 0.000 1.005 49 T CB 1.429 70.289 68.868 -0.013 0.000 1.136 49 T HN 0.314 nan 8.240 nan 0.000 0.498 50 L N 2.009 123.225 121.223 -0.013 0.000 2.453 50 L HA 0.732 5.073 4.340 0.000 0.000 0.261 50 L C 0.849 177.714 176.870 -0.007 0.000 1.179 50 L CA 0.555 55.389 54.840 -0.010 0.000 0.813 50 L CB 0.818 42.872 42.059 -0.008 0.000 1.110 50 L HN 0.860 nan 8.230 nan 0.000 0.466 51 G N 1.683 110.480 108.800 -0.005 0.000 2.704 51 G HA2 0.515 4.475 3.960 0.000 0.000 0.293 51 G HA3 0.515 4.475 3.960 0.000 0.000 0.293 51 G C -2.380 172.520 174.900 0.000 0.000 1.421 51 G CA -0.579 44.520 45.100 -0.003 0.000 0.870 51 G HN 0.440 nan 8.290 nan 0.000 0.492 52 P HA -0.076 nan 4.420 nan 0.000 0.216 52 P C 0.875 178.178 177.300 0.004 0.000 1.150 52 P CA 1.187 64.288 63.100 0.002 0.000 0.843 52 P CB 0.288 31.989 31.700 0.001 0.000 0.787 53 N N -1.746 116.956 118.700 0.004 0.000 2.197 53 N HA 0.306 5.046 4.740 0.000 0.000 0.228 53 N C 0.774 176.288 175.510 0.007 0.000 1.212 53 N CA 0.542 53.596 53.050 0.006 0.000 0.883 53 N CB 1.828 40.318 38.487 0.005 0.000 1.107 53 N HN 0.165 nan 8.380 nan 0.000 0.519 54 G N 0.406 109.209 108.800 0.005 0.000 2.362 54 G HA2 -0.057 3.903 3.960 0.000 0.000 0.288 54 G HA3 -0.057 3.903 3.960 0.000 0.000 0.288 54 G C -2.111 172.787 174.900 -0.003 0.000 1.305 54 G CA -0.782 44.320 45.100 0.003 0.000 0.910 54 G HN -0.053 nan 8.290 nan 0.000 0.518 55 D N 0.494 120.889 120.400 -0.009 0.000 2.329 55 D HA 0.482 5.122 4.640 0.000 0.000 0.246 55 D C -0.678 175.615 176.300 -0.011 0.000 1.111 55 D CA 0.203 54.195 54.000 -0.014 0.000 0.941 55 D CB 1.179 41.965 40.800 -0.023 0.000 1.169 55 D HN 0.272 nan 8.370 nan 0.000 0.441 56 D N 0.344 120.737 120.400 -0.012 0.000 2.408 56 D HA 0.204 4.845 4.640 0.000 0.000 0.243 56 D C -0.563 175.729 176.300 -0.013 0.000 1.075 56 D CA -0.266 53.728 54.000 -0.010 0.000 0.832 56 D CB 1.609 42.404 40.800 -0.009 0.000 1.162 56 D HN 0.006 nan 8.370 nan 0.000 0.515 57 T N 2.962 117.508 114.554 -0.012 0.000 2.738 57 T HA 0.166 4.516 4.350 0.000 0.000 0.298 57 T C 1.465 176.158 174.700 -0.012 0.000 0.962 57 T CA -0.332 61.760 62.100 -0.014 0.000 0.972 57 T CB 0.672 69.532 68.868 -0.013 0.000 0.928 57 T HN 0.104 nan 8.240 nan 0.000 0.474 58 L N 2.692 123.907 121.223 -0.013 0.000 2.375 58 L HA 0.482 4.822 4.340 0.000 0.000 0.215 58 L C 1.157 178.020 176.870 -0.012 0.000 1.108 58 L CA 0.453 55.286 54.840 -0.011 0.000 0.830 58 L CB -0.155 41.897 42.059 -0.012 0.000 0.959 58 L HN 0.683 nan 8.230 nan 0.000 0.457 59 A N -1.357 121.453 122.820 -0.016 0.000 2.540 59 A HA 0.725 5.045 4.320 0.000 0.000 0.297 59 A C -0.379 177.191 177.584 -0.022 0.000 1.056 59 A CA -0.046 51.980 52.037 -0.018 0.000 0.700 59 A CB 1.222 20.208 19.000 -0.023 0.000 1.280 59 A HN 0.017 nan 8.150 nan 0.000 0.398 60 S N 0.339 116.028 115.700 -0.017 0.000 2.811 60 S HA 1.004 5.474 4.470 0.000 0.000 0.311 60 S C -0.441 174.147 174.600 -0.019 0.000 1.152 60 S CA -0.275 57.913 58.200 -0.019 0.000 0.864 60 S CB 1.801 64.999 63.200 -0.005 0.000 1.226 60 S HN 2.600 nan 8.310 nan 0.000 0.541 61 A N 0.933 123.743 122.820 -0.017 0.000 2.534 61 A HA 0.560 4.880 4.320 0.000 0.000 0.300 61 A C -1.561 176.024 177.584 0.001 0.000 1.054 61 A CA -0.514 51.515 52.037 -0.013 0.000 0.858 61 A CB 0.492 19.458 19.000 -0.056 0.000 1.333 61 A HN 0.939 nan 8.150 nan 0.000 0.391 62 H N 2.284 121.319 119.070 -0.058 0.000 2.495 62 H HA 0.480 5.036 4.556 0.000 0.000 0.348 62 H C 1.460 176.749 175.328 -0.064 0.000 1.113 62 H CA 0.319 56.322 56.048 -0.075 0.000 1.195 62 H CB 2.235 31.931 29.762 -0.110 0.000 1.521 62 H HN 0.846 nan 8.280 nan 0.000 0.509 63 S N 2.301 118.119 115.700 0.196 0.000 2.441 63 S HA -0.248 4.222 4.470 0.000 0.000 0.242 63 S C 1.971 176.732 174.600 0.269 0.000 1.018 63 S CA 1.544 59.864 58.200 0.200 0.000 0.988 63 S CB -0.339 63.010 63.200 0.248 0.000 0.778 63 S HN 0.639 nan 8.310 nan 0.000 0.498 64 S N 3.184 119.034 115.700 0.250 0.000 2.357 64 S HA -0.154 4.316 4.470 0.000 0.000 0.221 64 S C 1.554 176.187 174.600 0.054 0.000 1.031 64 S CA 0.942 59.162 58.200 0.034 0.000 0.982 64 S CB -0.886 62.044 63.200 -0.449 0.000 0.853 64 S HN 0.805 nan 8.310 nan 0.000 0.458 65 D N 0.961 121.383 120.400 0.037 0.000 2.338 65 D HA 0.020 4.660 4.640 0.000 0.000 0.239 65 D C 1.558 177.975 176.300 0.194 0.000 1.095 65 D CA -0.014 54.043 54.000 0.096 0.000 0.888 65 D CB -0.049 40.804 40.800 0.088 0.000 0.899 65 D HN 0.375 nan 8.370 nan 0.000 0.525 66 L N 1.373 122.686 121.223 0.150 0.000 2.095 66 L HA 0.078 4.418 4.340 0.000 0.000 0.204 66 L C 2.478 179.526 176.870 0.296 0.000 1.080 66 L CA 1.469 56.383 54.840 0.123 0.000 0.759 66 L CB -0.685 41.309 42.059 -0.108 0.000 0.914 66 L HN 0.089 nan 8.230 nan 0.000 0.439 67 A N -1.020 121.985 122.820 0.309 0.000 2.070 67 A HA -0.255 4.065 4.320 0.000 0.000 0.220 67 A C 2.193 179.920 177.584 0.240 0.000 1.159 67 A CA 1.467 53.708 52.037 0.340 0.000 0.656 67 A CB -0.758 18.396 19.000 0.256 0.000 0.800 67 A HN 0.605 nan 8.150 nan 0.000 0.453 68 E N -1.672 118.644 120.200 0.193 0.000 2.455 68 E HA -0.201 4.149 4.350 0.000 0.000 0.202 68 E C 0.359 176.850 176.600 -0.181 0.000 1.045 68 E CA 1.022 57.426 56.400 0.006 0.000 0.872 68 E CB -0.129 29.561 29.700 -0.016 0.000 0.792 68 E HN 0.807 nan 8.360 nan 0.000 0.542 69 Y N -2.064 118.308 120.300 0.120 0.000 2.500 69 Y HA 0.351 4.901 4.550 0.000 0.000 0.246 69 Y C 1.290 177.296 175.900 0.177 0.000 1.146 69 Y CA 0.206 58.380 58.100 0.124 0.000 1.230 69 Y CB 1.789 40.312 38.460 0.106 0.000 1.214 69 Y HN 0.144 nan 8.280 nan 0.000 0.526 70 G N -1.728 107.267 108.800 0.324 0.000 2.480 70 G HA2 -0.221 3.739 3.960 0.000 0.000 0.193 70 G HA3 -0.221 3.739 3.960 0.000 0.000 0.193 70 G C 0.104 175.297 174.900 0.489 0.000 1.004 70 G CA -0.620 44.684 45.100 0.340 0.000 0.696 70 G HN 0.228 nan 8.290 nan 0.000 0.478 71 W N 2.040 123.483 121.300 0.238 0.000 2.293 71 W HA 0.376 5.036 4.660 0.000 0.000 0.342 71 W C 0.839 177.423 176.519 0.110 0.000 1.274 71 W CA 1.515 58.908 57.345 0.080 0.000 1.290 71 W CB 0.554 30.006 29.460 -0.012 0.000 1.176 71 W HN 0.335 nan 8.180 nan 0.000 0.570 72 E N 3.003 122.950 120.200 -0.421 0.000 2.753 72 E HA 0.253 4.603 4.350 0.000 0.000 0.218 72 E C -0.327 175.613 176.600 -1.100 0.000 0.956 72 E CA -0.047 56.128 56.400 -0.375 0.000 1.244 72 E CB 0.327 30.054 29.700 0.045 0.000 1.114 72 E HN 0.343 nan 8.360 nan 0.000 0.530 73 A N 1.237 123.093 122.820 -1.608 0.000 2.284 73 A HA 0.723 5.043 4.320 0.000 0.000 0.317 73 A C -2.528 174.757 177.584 -0.499 0.000 1.120 73 A CA -1.352 49.844 52.037 -1.401 0.000 0.900 73 A CB 0.275 18.461 19.000 -1.358 0.000 1.319 73 A HN 0.003 nan 8.150 nan 0.000 0.494 74 P HA 0.118 nan 4.420 nan 0.000 0.272 74 P C 0.211 177.618 177.300 0.178 0.000 1.243 74 P CA 0.698 63.731 63.100 -0.111 0.000 0.803 74 P CB 0.305 31.912 31.700 -0.155 0.000 0.974 75 T N -3.765 110.824 114.554 0.059 0.000 3.533 75 T HA 0.518 4.868 4.350 0.000 0.000 0.275 75 T C 0.469 175.173 174.700 0.006 0.000 1.000 75 T CA -0.316 61.840 62.100 0.094 0.000 1.015 75 T CB -0.787 68.169 68.868 0.148 0.000 1.153 75 T HN 0.490 nan 8.240 nan 0.000 0.504 76 G N 1.601 110.409 108.800 0.013 0.000 5.302 76 G HA2 0.407 4.367 3.960 0.000 0.000 0.223 76 G HA3 0.407 4.367 3.960 0.000 0.000 0.223 76 G C -0.462 174.459 174.900 0.036 0.000 0.832 76 G CA -0.749 44.352 45.100 0.002 0.000 0.714 76 G HN 0.623 nan 8.290 nan 0.000 0.444 77 N N -1.429 117.313 118.700 0.069 0.000 3.091 77 N HA 0.528 5.268 4.740 0.000 0.000 0.329 77 N C 1.363 176.925 175.510 0.087 0.000 1.430 77 N CA -1.031 52.076 53.050 0.096 0.000 0.755 77 N CB 0.619 39.187 38.487 0.135 0.000 1.626 77 N HN -0.227 nan 8.380 nan 0.000 0.614 78 M N -0.779 118.887 119.600 0.110 0.000 2.059 78 M HA 0.020 4.500 4.480 0.000 0.000 0.259 78 M C -0.891 175.429 176.300 0.034 0.000 1.072 78 M CA 1.720 57.062 55.300 0.070 0.000 1.117 78 M CB -2.377 30.259 32.600 0.059 0.000 1.320 78 M HN 0.450 nan 8.290 nan 0.000 0.408 79 P HA -0.114 nan 4.420 nan 0.000 0.216 79 P C 1.915 179.251 177.300 0.059 0.000 1.150 79 P CA 1.539 64.583 63.100 -0.093 0.000 0.843 79 P CB -0.077 31.633 31.700 0.015 0.000 0.787 80 S N -1.202 114.491 115.700 -0.011 0.000 2.356 80 S HA -0.176 4.294 4.470 0.000 0.000 0.223 80 S C 1.925 176.473 174.600 -0.086 0.000 1.032 80 S CA 1.408 59.493 58.200 -0.191 0.000 1.005 80 S CB -1.086 62.087 63.200 -0.045 0.000 0.867 80 S HN 0.068 nan 8.310 nan 0.000 0.449 81 A N 0.698 123.523 122.820 0.009 0.000 1.849 81 A HA -0.154 4.166 4.320 0.000 0.000 0.217 81 A C 1.959 179.581 177.584 0.064 0.000 1.202 81 A CA 2.032 54.082 52.037 0.022 0.000 0.629 81 A CB -1.627 17.396 19.000 0.039 0.000 0.834 81 A HN 0.751 nan 8.150 nan 0.000 0.447 82 Y N 0.565 120.892 120.300 0.046 0.000 2.030 82 Y HA -0.317 4.233 4.550 0.000 0.000 0.272 82 Y C 2.096 178.036 175.900 0.067 0.000 1.185 82 Y CA 2.321 60.492 58.100 0.118 0.000 1.120 82 Y CB -0.457 38.174 38.460 0.285 0.000 0.955 82 Y HN 0.254 nan 8.280 nan 0.000 0.495 83 L N -0.620 120.824 121.223 0.369 0.000 2.013 83 L HA -0.322 4.018 4.340 0.000 0.000 0.212 83 L C 2.416 179.229 176.870 -0.095 0.000 1.073 83 L CA 2.121 57.031 54.840 0.116 0.000 0.753 83 L CB -1.116 40.881 42.059 -0.103 0.000 0.890 83 L HN 0.293 nan 8.230 nan 0.000 0.432 84 T N -0.447 114.036 114.554 -0.118 0.000 2.759 84 T HA -0.160 4.190 4.350 0.000 0.000 0.269 84 T C 1.798 176.417 174.700 -0.135 0.000 1.042 84 T CA 1.341 63.366 62.100 -0.125 0.000 1.140 84 T CB -0.622 68.184 68.868 -0.104 0.000 0.864 84 T HN 0.606 nan 8.240 nan 0.000 0.455 85 G N 1.480 110.184 108.800 -0.159 0.000 2.421 85 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 85 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 85 G C 1.504 176.271 174.900 -0.222 0.000 1.171 85 G CA 0.768 45.753 45.100 -0.192 0.000 0.775 85 G HN 0.425 nan 8.290 nan 0.000 0.543 86 L N 0.232 121.279 121.223 -0.294 0.000 2.042 86 L HA -0.004 4.336 4.340 0.000 0.000 0.210 86 L C 2.522 179.295 176.870 -0.161 0.000 1.076 86 L CA 1.653 56.350 54.840 -0.239 0.000 0.749 86 L CB -0.677 41.272 42.059 -0.183 0.000 0.893 86 L HN 0.202 nan 8.230 nan 0.000 0.432 87 L N 0.064 121.190 121.223 -0.163 0.000 1.976 87 L HA -0.116 4.224 4.340 0.000 0.000 0.209 87 L C 2.572 179.368 176.870 -0.123 0.000 1.071 87 L CA 2.331 57.070 54.840 -0.168 0.000 0.746 87 L CB -1.383 40.559 42.059 -0.195 0.000 0.890 87 L HN 0.298 nan 8.230 nan 0.000 0.432 88 A N -0.524 122.231 122.820 -0.109 0.000 1.917 88 A HA -0.157 4.163 4.320 0.000 0.000 0.219 88 A C 2.345 179.881 177.584 -0.080 0.000 1.182 88 A CA 1.848 53.836 52.037 -0.082 0.000 0.633 88 A CB -1.721 17.231 19.000 -0.080 0.000 0.819 88 A HN 0.586 nan 8.150 nan 0.000 0.448 89 G N -0.454 108.287 108.800 -0.099 0.000 2.450 89 G HA2 -0.146 3.814 3.960 0.000 0.000 0.220 89 G HA3 -0.146 3.814 3.960 0.000 0.000 0.220 89 G C 1.536 176.392 174.900 -0.074 0.000 1.130 89 G CA 1.094 46.139 45.100 -0.090 0.000 0.760 89 G HN 0.456 nan 8.290 nan 0.000 0.557 90 L N -0.593 120.583 121.223 -0.079 0.000 2.023 90 L HA 0.042 4.383 4.340 0.000 0.000 0.205 90 L C 3.128 179.971 176.870 -0.045 0.000 1.073 90 L CA 0.911 55.713 54.840 -0.062 0.000 0.745 90 L CB -0.379 41.636 42.059 -0.074 0.000 0.900 90 L HN 0.082 nan 8.230 nan 0.000 0.435 91 R N 0.100 120.572 120.500 -0.046 0.000 2.105 91 R HA -0.171 4.169 4.340 0.000 0.000 0.239 91 R C 2.426 178.711 176.300 -0.025 0.000 1.135 91 R CA 1.338 57.422 56.100 -0.027 0.000 0.967 91 R CB -0.588 29.698 30.300 -0.023 0.000 0.861 91 R HN 0.386 nan 8.270 nan 0.000 0.442 92 A N 0.984 123.783 122.820 -0.035 0.000 1.865 92 A HA -0.236 4.084 4.320 0.000 0.000 0.217 92 A C 2.078 179.646 177.584 -0.026 0.000 1.191 92 A CA 1.282 53.301 52.037 -0.031 0.000 0.623 92 A CB -0.441 18.535 19.000 -0.040 0.000 0.826 92 A HN 0.218 nan 8.150 nan 0.000 0.444 93 Q N -0.635 119.147 119.800 -0.030 0.000 2.045 93 Q HA -0.203 4.137 4.340 0.000 0.000 0.206 93 Q C 2.038 178.028 176.000 -0.016 0.000 0.991 93 Q CA 1.647 57.436 55.803 -0.024 0.000 0.851 93 Q CB -0.470 28.252 28.738 -0.027 0.000 0.911 93 Q HN 0.647 nan 8.270 nan 0.000 0.418 94 E N 0.116 120.307 120.200 -0.015 0.000 2.130 94 E HA -0.145 4.205 4.350 0.000 0.000 0.196 94 E C 1.650 178.246 176.600 -0.007 0.000 0.998 94 E CA 1.138 57.533 56.400 -0.008 0.000 0.806 94 E CB -0.098 29.600 29.700 -0.004 0.000 0.738 94 E HN 0.332 nan 8.360 nan 0.000 0.459 95 A N -0.716 122.098 122.820 -0.009 0.000 2.167 95 A HA 0.165 4.485 4.320 0.000 0.000 0.214 95 A C 1.750 179.329 177.584 -0.008 0.000 1.151 95 A CA 1.486 53.518 52.037 -0.008 0.000 0.735 95 A CB -0.062 18.932 19.000 -0.010 0.000 0.802 95 A HN 0.334 nan 8.150 nan 0.000 0.467 96 G N -2.232 106.563 108.800 -0.009 0.000 2.201 96 G HA2 -0.177 3.783 3.960 0.000 0.000 0.212 96 G HA3 -0.177 3.783 3.960 0.000 0.000 0.212 96 G C 0.209 175.103 174.900 -0.010 0.000 0.994 96 G CA -0.017 45.078 45.100 -0.008 0.000 0.644 96 G HN 0.680 nan 8.290 nan 0.000 0.508 97 V N 1.079 120.986 119.914 -0.013 0.000 2.637 97 V HA 0.368 4.489 4.120 0.000 0.000 0.296 97 V C 1.194 177.278 176.094 -0.016 0.000 1.046 97 V CA 1.292 63.584 62.300 -0.015 0.000 1.066 97 V CB 1.410 33.222 31.823 -0.018 0.000 0.968 97 V HN 0.507 nan 8.190 nan 0.000 0.483 98 E N 2.328 122.519 120.200 -0.014 0.000 2.406 98 E HA 0.140 4.490 4.350 0.000 0.000 0.204 98 E C 0.169 176.762 176.600 -0.013 0.000 0.820 98 E CA -0.011 56.380 56.400 -0.014 0.000 1.136 98 E CB 0.831 30.525 29.700 -0.010 0.000 1.129 98 E HN 0.902 nan 8.360 nan 0.000 0.530 99 E N 0.692 120.886 120.200 -0.010 0.000 2.312 99 E HA 0.784 5.134 4.350 0.000 0.000 0.267 99 E C -1.064 175.532 176.600 -0.007 0.000 0.894 99 E CA -1.149 55.248 56.400 -0.005 0.000 0.773 99 E CB 2.674 32.374 29.700 0.000 0.000 1.241 99 E HN 0.031 nan 8.360 nan 0.000 0.432 100 A N 1.181 123.999 122.820 -0.003 0.000 2.608 100 A HA 0.542 4.862 4.320 0.000 0.000 0.292 100 A C -1.436 176.152 177.584 0.007 0.000 1.066 100 A CA -0.743 51.291 52.037 -0.004 0.000 0.676 100 A CB 1.661 20.652 19.000 -0.015 0.000 1.277 100 A HN 0.351 nan 8.150 nan 0.000 0.413 101 V N 1.117 121.034 119.914 0.006 0.000 2.581 101 V HA 0.492 4.612 4.120 0.000 0.000 0.303 101 V C -0.197 175.905 176.094 0.014 0.000 1.041 101 V CA -0.630 61.679 62.300 0.016 0.000 0.907 101 V CB 1.519 33.350 31.823 0.013 0.000 0.994 101 V HN 0.885 nan 8.190 nan 0.000 0.442 102 L N 4.014 125.257 121.223 0.034 0.000 2.485 102 L HA 0.296 4.636 4.340 0.000 0.000 0.279 102 L C 0.113 176.992 176.870 0.014 0.000 1.124 102 L CA 0.664 55.523 54.840 0.033 0.000 0.888 102 L CB -0.005 42.105 42.059 0.084 0.000 1.217 102 L HN 0.720 nan 8.230 nan 0.000 0.464 103 D N 5.563 125.955 120.400 -0.013 0.000 2.396 103 D HA 0.110 4.750 4.640 0.000 0.000 0.225 103 D C 0.820 177.091 176.300 -0.048 0.000 1.121 103 D CA -0.294 53.688 54.000 -0.029 0.000 0.853 103 D CB 0.777 41.553 40.800 -0.041 0.000 1.043 103 D HN 0.676 nan 8.370 nan 0.000 0.500 104 I N 1.269 121.805 120.570 -0.056 0.000 3.861 104 I HA 0.356 4.526 4.170 0.000 0.000 0.329 104 I C 1.127 177.195 176.117 -0.082 0.000 1.321 104 I CA -0.315 60.929 61.300 -0.093 0.000 1.126 104 I CB 0.004 37.915 38.000 -0.148 0.000 1.018 104 I HN 0.421 nan 8.210 nan 0.000 0.407 105 G N 2.747 111.508 108.800 -0.065 0.000 2.634 105 G HA2 -0.351 3.609 3.960 0.000 0.000 0.309 105 G HA3 -0.351 3.609 3.960 0.000 0.000 0.309 105 G C 0.399 175.269 174.900 -0.049 0.000 1.265 105 G CA 0.663 45.727 45.100 -0.060 0.000 0.998 105 G HN 0.409 nan 8.290 nan 0.000 0.551 106 L N 1.515 122.712 121.223 -0.043 0.000 2.627 106 L HA 0.195 4.536 4.340 0.000 0.000 0.232 106 L C 1.175 178.022 176.870 -0.038 0.000 1.150 106 L CA -0.111 54.711 54.840 -0.030 0.000 0.917 106 L CB -0.666 41.382 42.059 -0.019 0.000 1.104 106 L HN 0.338 nan 8.230 nan 0.000 0.445 107 N N -0.974 117.691 118.700 -0.059 0.000 2.408 107 N HA 0.172 4.912 4.740 0.000 0.000 0.260 107 N C -0.211 175.251 175.510 -0.079 0.000 1.242 107 N CA -0.071 52.934 53.050 -0.076 0.000 0.959 107 N CB 0.744 39.164 38.487 -0.111 0.000 1.201 107 N HN -0.088 nan 8.380 nan 0.000 0.511 108 S N 0.787 116.437 115.700 -0.084 0.000 2.508 108 S HA 0.304 4.774 4.470 0.000 0.000 0.284 108 S C -2.166 172.369 174.600 -0.109 0.000 1.192 108 S CA -1.010 57.151 58.200 -0.066 0.000 1.070 108 S CB 1.478 64.656 63.200 -0.035 0.000 1.004 108 S HN 0.419 nan 8.310 nan 0.000 0.493 109 P HA 0.096 nan 4.420 nan 0.000 0.271 109 P C -0.349 177.066 177.300 0.192 0.000 1.535 109 P CA 0.036 63.154 63.100 0.029 0.000 0.820 109 P CB -0.724 31.092 31.700 0.192 0.000 1.606 110 T N 2.777 117.368 114.554 0.061 0.000 2.908 110 T HA 0.070 4.420 4.350 0.000 0.000 0.301 110 T C -2.194 172.670 174.700 0.273 0.000 1.019 110 T CA -0.547 61.624 62.100 0.118 0.000 1.152 110 T CB -0.275 68.614 68.868 0.035 0.000 0.966 110 T HN 0.042 nan 8.240 nan 0.000 0.540 111 P HA 0.166 nan 4.420 nan 0.000 0.265 111 P C 1.030 178.449 177.300 0.199 0.000 1.193 111 P CA 0.739 63.975 63.100 0.226 0.000 0.765 111 P CB 0.299 32.050 31.700 0.085 0.000 0.823 112 G N 1.745 110.697 108.800 0.253 0.000 2.184 112 G HA2 -0.277 3.683 3.960 0.000 0.000 0.264 112 G HA3 -0.277 3.683 3.960 0.000 0.000 0.264 112 G C 0.602 175.591 174.900 0.148 0.000 0.975 112 G CA 0.226 45.423 45.100 0.163 0.000 0.642 112 G HN 0.579 nan 8.290 nan 0.000 0.536 113 S N -0.238 115.567 115.700 0.175 0.000 2.572 113 S HA 0.213 4.683 4.470 0.000 0.000 0.267 113 S C 1.691 176.292 174.600 0.002 0.000 1.361 113 S CA 0.586 58.792 58.200 0.011 0.000 1.009 113 S CB 0.777 63.893 63.200 -0.141 0.000 0.888 113 S HN 0.479 nan 8.310 nan 0.000 0.553 114 K N 0.687 121.064 120.400 -0.038 0.000 2.147 114 K HA -0.126 4.194 4.320 0.000 0.000 0.205 114 K C 2.040 178.615 176.600 -0.041 0.000 1.049 114 K CA 1.403 57.680 56.287 -0.017 0.000 0.936 114 K CB -0.575 31.912 32.500 -0.022 0.000 0.722 114 K HN 0.597 nan 8.250 nan 0.000 0.446 115 V N -0.946 118.882 119.914 -0.143 0.000 2.233 115 V HA -0.260 3.860 4.120 0.000 0.000 0.247 115 V C 1.989 178.038 176.094 -0.076 0.000 1.050 115 V CA 1.576 63.769 62.300 -0.179 0.000 1.010 115 V CB -1.275 30.347 31.823 -0.335 0.000 0.637 115 V HN 0.154 nan 8.190 nan 0.000 0.444 116 F N 1.427 121.380 119.950 0.005 0.000 2.192 116 F HA -0.126 4.401 4.527 0.000 0.000 0.301 116 F C 2.751 178.567 175.800 0.027 0.000 1.079 116 F CA 1.264 59.274 58.000 0.016 0.000 1.303 116 F CB -0.505 38.512 39.000 0.028 0.000 1.024 116 F HN 0.282 nan 8.300 nan 0.000 0.494 117 A N 0.689 123.633 122.820 0.206 0.000 1.873 117 A HA -0.136 4.184 4.320 0.000 0.000 0.215 117 A C 2.130 179.764 177.584 0.083 0.000 1.186 117 A CA 1.333 53.484 52.037 0.189 0.000 0.616 117 A CB -0.943 18.157 19.000 0.167 0.000 0.823 117 A HN 0.367 nan 8.150 nan 0.000 0.442 118 I N -0.365 120.216 120.570 0.019 0.000 2.208 118 I HA -0.338 3.832 4.170 0.000 0.000 0.245 118 I C 2.855 178.922 176.117 -0.083 0.000 1.097 118 I CA 1.974 63.239 61.300 -0.059 0.000 1.363 118 I CB -0.369 37.593 38.000 -0.063 0.000 1.051 118 I HN 0.585 nan 8.210 nan 0.000 0.413 119 Q N 1.091 120.886 119.800 -0.008 0.000 2.050 119 Q HA -0.281 4.059 4.340 0.000 0.000 0.202 119 Q C 2.155 178.115 176.000 -0.067 0.000 0.980 119 Q CA 1.860 57.661 55.803 -0.003 0.000 0.840 119 Q CB -0.101 28.707 28.738 0.118 0.000 0.898 119 Q HN 0.477 nan 8.270 nan 0.000 0.424 120 E N -0.775 119.412 120.200 -0.022 0.000 2.058 120 E HA -0.189 4.161 4.350 0.000 0.000 0.194 120 E C 1.855 178.317 176.600 -0.231 0.000 0.997 120 E CA 1.205 57.578 56.400 -0.045 0.000 0.801 120 E CB -0.331 29.466 29.700 0.161 0.000 0.746 120 E HN 0.565 nan 8.360 nan 0.000 0.450 121 G N 0.597 109.072 108.800 -0.543 0.000 2.421 121 G HA2 -0.272 3.688 3.960 0.000 0.000 0.216 121 G HA3 -0.272 3.688 3.960 0.000 0.000 0.216 121 G C 1.641 176.261 174.900 -0.467 0.000 1.171 121 G CA 1.015 45.499 45.100 -1.027 0.000 0.775 121 G HN 0.416 nan 8.290 nan 0.000 0.543 122 A N 0.867 123.509 122.820 -0.297 0.000 1.877 122 A HA 0.012 4.332 4.320 0.000 0.000 0.216 122 A C 2.410 179.897 177.584 -0.162 0.000 1.186 122 A CA 1.364 53.287 52.037 -0.189 0.000 0.620 122 A CB -0.401 18.519 19.000 -0.134 0.000 0.822 122 A HN 0.382 nan 8.150 nan 0.000 0.443 123 I N -0.015 120.450 120.570 -0.175 0.000 2.151 123 I HA -0.280 3.891 4.170 0.000 0.000 0.243 123 I C 1.762 177.791 176.117 -0.146 0.000 1.080 123 I CA 1.688 62.882 61.300 -0.176 0.000 1.339 123 I CB -0.551 37.281 38.000 -0.281 0.000 1.039 123 I HN 0.260 nan 8.210 nan 0.000 0.409 124 D N 1.061 121.373 120.400 -0.145 0.000 2.218 124 D HA -0.098 4.542 4.640 0.000 0.000 0.204 124 D C 2.089 178.344 176.300 -0.075 0.000 0.976 124 D CA 1.238 55.185 54.000 -0.088 0.000 0.853 124 D CB -0.089 40.702 40.800 -0.015 0.000 0.939 124 D HN 0.341 nan 8.370 nan 0.000 0.481 125 A N -0.223 122.536 122.820 -0.101 0.000 2.248 125 A HA 0.276 4.596 4.320 0.000 0.000 0.210 125 A C 1.787 179.334 177.584 -0.062 0.000 1.174 125 A CA 1.373 53.362 52.037 -0.081 0.000 0.750 125 A CB -0.329 18.611 19.000 -0.100 0.000 0.780 125 A HN 0.291 nan 8.150 nan 0.000 0.478 126 G N -2.637 106.125 108.800 -0.063 0.000 2.163 126 G HA2 -0.132 3.828 3.960 0.000 0.000 0.213 126 G HA3 -0.132 3.828 3.960 0.000 0.000 0.213 126 G C -0.131 174.741 174.900 -0.045 0.000 0.991 126 G CA 0.075 45.147 45.100 -0.048 0.000 0.653 126 G HN 0.431 nan 8.290 nan 0.000 0.518 127 L N 2.070 123.259 121.223 -0.057 0.000 2.326 127 L HA 0.540 4.880 4.340 0.000 0.000 0.278 127 L C -0.352 176.493 176.870 -0.042 0.000 1.092 127 L CA -0.734 54.077 54.840 -0.047 0.000 0.810 127 L CB 1.085 43.111 42.059 -0.056 0.000 1.153 127 L HN 0.091 nan 8.230 nan 0.000 0.439 128 D N 5.974 126.363 120.400 -0.018 0.000 2.347 128 D HA 0.388 5.028 4.640 0.000 0.000 0.235 128 D C -0.416 175.898 176.300 0.023 0.000 1.149 128 D CA 0.306 54.310 54.000 0.007 0.000 0.850 128 D CB 1.032 41.841 40.800 0.015 0.000 1.061 128 D HN 0.290 nan 8.370 nan 0.000 0.487 129 I N 3.024 123.627 120.570 0.054 0.000 2.478 129 I HA 0.192 4.362 4.170 0.000 0.000 0.287 129 I C -2.438 173.795 176.117 0.195 0.000 1.042 129 I CA -2.297 59.051 61.300 0.079 0.000 1.067 129 I CB 2.595 40.616 38.000 0.035 0.000 1.233 129 I HN -0.107 nan 8.210 nan 0.000 0.431 130 P HA -0.009 nan 4.420 nan 0.000 0.256 130 P C -0.955 176.410 177.300 0.108 0.000 1.189 130 P CA 0.679 63.823 63.100 0.074 0.000 0.808 130 P CB -0.097 31.619 31.700 0.027 0.000 0.793 131 H N 1.843 120.899 119.070 -0.023 0.000 3.024 131 H HA 0.526 5.082 4.556 0.000 0.000 0.305 131 H C -0.853 174.432 175.328 -0.072 0.000 1.506 131 H CA -0.930 55.093 56.048 -0.042 0.000 1.324 131 H CB 1.386 31.125 29.762 -0.037 0.000 1.925 131 H HN 0.134 nan 8.280 nan 0.000 0.661 132 N N 0.665 119.321 118.700 -0.075 0.000 2.707 132 N HA 0.037 4.778 4.740 0.000 0.000 0.249 132 N C -0.214 175.251 175.510 -0.074 0.000 1.299 132 N CA -0.237 52.722 53.050 -0.151 0.000 0.769 132 N CB 0.722 39.108 38.487 -0.169 0.000 1.236 132 N HN 0.511 nan 8.380 nan 0.000 0.524 133 D N 0.733 121.155 120.400 0.036 0.000 2.360 133 D HA -0.259 4.382 4.640 0.000 0.000 0.192 133 D C 0.411 176.703 176.300 -0.013 0.000 1.025 133 D CA 1.887 55.925 54.000 0.064 0.000 0.903 133 D CB 0.173 41.009 40.800 0.059 0.000 0.900 133 D HN 0.751 nan 8.370 nan 0.000 0.452 134 D N -0.649 119.720 120.400 -0.052 0.000 2.460 134 D HA 0.029 4.669 4.640 0.000 0.000 0.229 134 D C 0.961 177.204 176.300 -0.096 0.000 1.170 134 D CA -0.157 53.811 54.000 -0.054 0.000 0.827 134 D CB 0.553 41.329 40.800 -0.040 0.000 0.973 134 D HN 0.059 nan 8.370 nan 0.000 0.496 135 V N -0.172 119.634 119.914 -0.181 0.000 3.528 135 V HA 0.313 4.434 4.120 0.000 0.000 0.294 135 V C 0.034 175.940 176.094 -0.313 0.000 1.404 135 V CA -0.163 61.954 62.300 -0.304 0.000 1.065 135 V CB -0.097 31.387 31.823 -0.564 0.000 0.904 135 V HN 0.217 nan 8.190 nan 0.000 0.435 136 L N 1.523 122.649 121.223 -0.161 0.000 2.379 136 L HA 0.716 5.056 4.340 0.000 0.000 0.269 136 L C 0.744 177.646 176.870 0.054 0.000 1.084 136 L CA -0.120 54.714 54.840 -0.010 0.000 0.802 136 L CB 1.111 43.192 42.059 0.037 0.000 1.175 136 L HN 0.175 nan 8.230 nan 0.000 0.448 137 A N 1.532 124.415 122.820 0.104 0.000 2.425 137 A HA 0.140 4.460 4.320 0.000 0.000 0.242 137 A C -0.089 177.556 177.584 0.102 0.000 1.077 137 A CA -0.501 51.578 52.037 0.071 0.000 0.781 137 A CB 0.032 19.055 19.000 0.038 0.000 1.020 137 A HN 0.825 nan 8.150 nan 0.000 0.494 138 D N 1.462 121.908 120.400 0.075 0.000 2.389 138 D HA -0.128 4.512 4.640 0.000 0.000 0.247 138 D C 1.157 177.579 176.300 0.203 0.000 1.128 138 D CA -0.463 53.613 54.000 0.126 0.000 0.884 138 D CB 0.383 41.232 40.800 0.082 0.000 1.194 138 D HN 0.828 nan 8.370 nan 0.000 0.441 139 W N 2.291 123.593 121.300 0.005 0.000 2.231 139 W HA -0.366 4.294 4.660 0.000 0.000 0.323 139 W C 1.517 178.024 176.519 -0.021 0.000 1.306 139 W CA 1.116 58.464 57.345 0.005 0.000 1.323 139 W CB 0.159 29.634 29.460 0.024 0.000 1.120 139 W HN 0.478 nan 8.180 nan 0.000 0.503 140 Q N -0.208 119.547 119.800 -0.075 0.000 2.079 140 Q HA -0.199 4.141 4.340 0.000 0.000 0.200 140 Q C 2.159 178.024 176.000 -0.225 0.000 0.974 140 Q CA 1.626 57.293 55.803 -0.227 0.000 0.840 140 Q CB -0.814 27.876 28.738 -0.081 0.000 0.898 140 Q HN 0.464 nan 8.270 nan 0.000 0.430 141 R N 0.205 120.620 120.500 -0.142 0.000 2.189 141 R HA -0.064 4.277 4.340 0.000 0.000 0.223 141 R C 1.631 177.799 176.300 -0.220 0.000 1.092 141 R CA 1.297 57.294 56.100 -0.173 0.000 0.989 141 R CB 0.179 30.328 30.300 -0.252 0.000 0.876 141 R HN 0.164 nan 8.270 nan 0.000 0.457 142 T N 0.094 114.480 114.554 -0.280 0.000 2.896 142 T HA -0.009 4.342 4.350 0.000 0.000 0.263 142 T C 1.656 175.786 174.700 -0.950 0.000 1.050 142 T CA 0.830 62.703 62.100 -0.379 0.000 1.140 142 T CB -0.071 68.699 68.868 -0.163 0.000 0.877 142 T HN 0.321 nan 8.240 nan 0.000 0.457 143 R N 0.644 120.460 120.500 -1.140 0.000 2.105 143 R HA 0.028 4.368 4.340 0.000 0.000 0.239 143 R C 1.530 177.370 176.300 -0.767 0.000 1.135 143 R CA 1.145 56.423 56.100 -1.369 0.000 0.967 143 R CB -0.196 29.702 30.300 -0.669 0.000 0.861 143 R HN 0.512 nan 8.270 nan 0.000 0.442 144 G N -1.449 107.141 108.800 -0.351 0.000 2.337 144 G HA2 -0.117 3.843 3.960 0.000 0.000 0.134 144 G HA3 -0.117 3.843 3.960 0.000 0.000 0.134 144 G C 0.419 175.265 174.900 -0.090 0.000 1.052 144 G CA 0.004 45.033 45.100 -0.118 0.000 0.737 144 G HN 0.401 nan 8.290 nan 0.000 0.485 145 A N 0.470 123.290 122.820 -0.000 0.000 1.930 145 A HA 0.168 4.489 4.320 0.000 0.000 0.215 145 A C 2.096 179.699 177.584 0.031 0.000 1.176 145 A CA 2.032 54.064 52.037 -0.009 0.000 0.632 145 A CB -0.600 18.386 19.000 -0.024 0.000 0.819 145 A HN 1.193 nan 8.150 nan 0.000 0.445 146 H N -0.137 118.893 119.070 -0.067 0.000 2.422 146 H HA -0.077 4.479 4.556 0.000 0.000 0.298 146 H C 1.921 177.241 175.328 -0.014 0.000 1.098 146 H CA 1.494 57.516 56.048 -0.045 0.000 1.315 146 H CB -0.947 28.777 29.762 -0.063 0.000 1.382 146 H HN 0.512 nan 8.280 nan 0.000 0.523 147 I N 0.856 121.080 120.570 -0.577 0.000 2.277 147 I HA -0.085 4.085 4.170 0.000 0.000 0.243 147 I C 2.582 178.622 176.117 -0.128 0.000 1.094 147 I CA 1.227 62.314 61.300 -0.354 0.000 1.393 147 I CB -0.441 37.317 38.000 -0.404 0.000 1.078 147 I HN 0.256 nan 8.210 nan 0.000 0.417 148 A N 0.632 123.372 122.820 -0.133 0.000 1.908 148 A HA -0.255 4.065 4.320 0.000 0.000 0.218 148 A C 2.099 179.650 177.584 -0.054 0.000 1.181 148 A CA 1.964 53.940 52.037 -0.102 0.000 0.627 148 A CB -0.773 18.178 19.000 -0.082 0.000 0.818 148 A HN 0.619 nan 8.150 nan 0.000 0.445 149 E N -2.030 118.161 120.200 -0.015 0.000 2.338 149 E HA -0.163 4.187 4.350 0.000 0.000 0.197 149 E C 1.614 178.264 176.600 0.082 0.000 1.007 149 E CA 0.913 57.327 56.400 0.022 0.000 0.849 149 E CB -0.172 29.550 29.700 0.036 0.000 0.774 149 E HN 0.792 nan 8.360 nan 0.000 0.506 150 Y N 1.389 121.641 120.300 -0.080 0.000 2.314 150 Y HA -0.089 4.461 4.550 0.000 0.000 0.294 150 Y C 1.843 177.699 175.900 -0.075 0.000 1.119 150 Y CA 0.962 59.022 58.100 -0.066 0.000 1.179 150 Y CB 0.194 38.611 38.460 -0.072 0.000 1.025 150 Y HN -0.068 nan 8.280 nan 0.000 0.541 151 D N -0.129 120.205 120.400 -0.111 0.000 2.347 151 D HA -0.133 4.508 4.640 0.000 0.000 0.215 151 D C 1.538 177.746 176.300 -0.154 0.000 0.976 151 D CA 0.546 54.421 54.000 -0.207 0.000 0.884 151 D CB 0.208 40.879 40.800 -0.214 0.000 0.915 151 D HN 0.360 nan 8.370 nan 0.000 0.526 152 E N 0.616 120.758 120.200 -0.097 0.000 2.110 152 E HA -0.116 4.234 4.350 0.000 0.000 0.193 152 E C 0.940 177.493 176.600 -0.079 0.000 0.988 152 E CA 0.907 57.264 56.400 -0.071 0.000 0.804 152 E CB -0.091 29.588 29.700 -0.036 0.000 0.745 152 E HN 0.351 nan 8.360 nan 0.000 0.458 153 Q N 0.332 120.072 119.800 -0.100 0.000 2.404 153 Q HA 0.061 4.401 4.340 0.000 0.000 0.272 153 Q C 0.697 176.596 176.000 -0.169 0.000 0.939 153 Q CA -0.503 55.234 55.803 -0.110 0.000 0.945 153 Q CB 0.138 28.818 28.738 -0.097 0.000 1.195 153 Q HN 0.190 nan 8.270 nan 0.000 0.415 154 L N 1.271 122.409 121.223 -0.143 0.000 1.877 154 L HA -0.298 4.042 4.340 0.000 0.000 0.239 154 L C 1.664 178.466 176.870 -0.115 0.000 1.081 154 L CA 2.776 57.532 54.840 -0.140 0.000 0.878 154 L CB -0.343 41.653 42.059 -0.105 0.000 0.909 154 L HN 0.683 nan 8.230 nan 0.000 0.434 155 E N -2.016 118.135 120.200 -0.080 0.000 4.934 155 E HA -0.288 4.062 4.350 0.000 0.000 0.166 155 E C -0.249 176.317 176.600 -0.057 0.000 1.091 155 E CA 1.478 57.842 56.400 -0.061 0.000 2.341 155 E CB -1.148 28.516 29.700 -0.061 0.000 1.744 155 E HN 0.710 nan 8.360 nan 0.000 0.492 156 E N 0.884 121.041 120.200 -0.071 0.000 2.278 156 E HA 0.396 4.746 4.350 0.000 0.000 0.272 156 E C -2.745 173.814 176.600 -0.068 0.000 0.890 156 E CA -2.041 54.325 56.400 -0.056 0.000 0.770 156 E CB 2.124 31.796 29.700 -0.048 0.000 1.212 156 E HN 0.003 nan 8.360 nan 0.000 0.415 157 P HA -0.108 nan 4.420 nan 0.000 0.260 157 P C 0.406 177.699 177.300 -0.012 0.000 1.172 157 P CA 0.017 63.096 63.100 -0.033 0.000 0.760 157 P CB 0.478 32.182 31.700 0.006 0.000 0.773 158 L N 4.496 125.685 121.223 -0.056 0.000 2.201 158 L HA -0.032 4.308 4.340 0.000 0.000 0.212 158 L C 0.115 177.160 176.870 0.292 0.000 1.105 158 L CA 1.716 56.557 54.840 0.002 0.000 0.775 158 L CB -0.592 41.383 42.059 -0.140 0.000 0.913 158 L HN 0.248 nan 8.230 nan 0.000 0.440 159 Y N -0.573 119.735 120.300 0.014 0.000 2.334 159 Y HA 0.310 4.860 4.550 0.000 0.000 0.336 159 Y C 1.449 177.365 175.900 0.027 0.000 0.960 159 Y CA -0.920 57.203 58.100 0.039 0.000 1.164 159 Y CB 1.227 39.739 38.460 0.087 0.000 1.155 159 Y HN -0.019 nan 8.280 nan 0.000 0.478 160 S N 3.180 118.961 115.700 0.134 0.000 2.349 160 S HA -0.032 4.438 4.470 0.000 0.000 0.216 160 S C 1.280 175.917 174.600 0.063 0.000 1.033 160 S CA 1.004 59.244 58.200 0.068 0.000 1.021 160 S CB -0.663 62.553 63.200 0.027 0.000 0.968 160 S HN 0.921 nan 8.310 nan 0.000 0.426 161 G N 1.141 109.958 108.800 0.029 0.000 2.771 161 G HA2 0.114 4.074 3.960 0.000 0.000 0.242 161 G HA3 0.114 4.074 3.960 0.000 0.000 0.242 161 G C -0.538 174.419 174.900 0.094 0.000 1.233 161 G CA -0.250 44.870 45.100 0.033 0.000 0.858 161 G HN 0.532 nan 8.290 nan 0.000 0.591 162 D N -0.098 120.357 120.400 0.092 0.000 2.365 162 D HA 0.341 4.981 4.640 0.000 0.000 0.237 162 D C -1.291 175.138 176.300 0.216 0.000 1.190 162 D CA -0.031 54.041 54.000 0.119 0.000 0.867 162 D CB 0.425 41.265 40.800 0.068 0.000 1.050 162 D HN 0.074 nan 8.370 nan 0.000 0.491 163 F N 4.583 124.573 119.950 0.068 0.000 3.483 163 F HA 0.112 4.639 4.527 0.000 0.000 0.393 163 F C -0.878 174.982 175.800 0.100 0.000 1.240 163 F CA -0.704 57.344 58.000 0.081 0.000 1.320 163 F CB 0.189 39.257 39.000 0.113 0.000 1.965 163 F HN 0.416 nan 8.300 nan 0.000 0.715 164 D N 3.108 123.308 120.400 -0.333 0.000 4.413 164 D HA -0.144 4.496 4.640 0.000 0.000 0.301 164 D C 0.134 176.348 176.300 -0.144 0.000 2.385 164 D CA 1.359 55.176 54.000 -0.304 0.000 1.073 164 D CB -0.886 39.619 40.800 -0.491 0.000 1.107 164 D HN 0.732 nan 8.370 nan 0.000 1.283 165 A N -1.313 121.415 122.820 -0.154 0.000 1.964 165 A HA 0.686 5.006 4.320 0.000 0.000 0.198 165 A C 1.927 179.416 177.584 -0.157 0.000 1.599 165 A CA 1.223 53.190 52.037 -0.116 0.000 0.968 165 A CB -0.388 18.557 19.000 -0.092 0.000 1.029 165 A HN 1.394 nan 8.150 nan 0.000 0.508 166 A N -0.155 122.567 122.820 -0.164 0.000 2.308 166 A HA 0.453 4.773 4.320 0.000 0.000 0.217 166 A C -0.214 177.253 177.584 -0.194 0.000 1.216 166 A CA 0.508 52.447 52.037 -0.163 0.000 0.864 166 A CB -0.196 18.733 19.000 -0.119 0.000 0.902 166 A HN 0.458 nan 8.150 nan 0.000 0.499 167 D N -1.917 118.340 120.400 -0.238 0.000 10.822 167 D HA -0.140 4.500 4.640 0.000 0.000 0.356 167 D C -0.806 175.409 176.300 -0.141 0.000 3.123 167 D CA 0.932 54.800 54.000 -0.220 0.000 2.621 167 D CB -0.547 40.100 40.800 -0.255 0.000 1.197 167 D HN 0.262 nan 8.370 nan 0.000 0.942 168 L N 0.789 121.984 121.223 -0.048 0.000 2.454 168 L HA 0.263 4.603 4.340 0.000 0.000 0.258 168 L C -1.865 175.093 176.870 0.147 0.000 1.025 168 L CA -1.566 53.282 54.840 0.013 0.000 0.901 168 L CB 1.953 43.979 42.059 -0.055 0.000 1.210 168 L HN 0.086 nan 8.230 nan 0.000 0.457 169 P HA -0.064 nan 4.420 nan 0.000 0.230 169 P C 0.800 178.250 177.300 0.250 0.000 1.158 169 P CA 0.753 63.941 63.100 0.147 0.000 0.769 169 P CB 0.467 32.177 31.700 0.017 0.000 0.807 170 E N -1.674 118.636 120.200 0.183 0.000 2.072 170 E HA -0.200 4.150 4.350 0.000 0.000 0.191 170 E C 1.879 178.640 176.600 0.268 0.000 0.985 170 E CA 0.992 57.497 56.400 0.174 0.000 0.801 170 E CB -1.089 28.667 29.700 0.092 0.000 0.750 170 E HN 0.472 nan 8.360 nan 0.000 0.452 171 H N -1.077 118.093 119.070 0.167 0.000 2.394 171 H HA -0.224 4.332 4.556 0.000 0.000 0.297 171 H C 1.857 177.405 175.328 0.367 0.000 1.113 171 H CA 1.190 57.355 56.048 0.196 0.000 1.277 171 H CB -0.080 29.763 29.762 0.135 0.000 1.370 171 H HN 0.236 nan 8.280 nan 0.000 0.506 172 F N 1.873 122.056 119.950 0.388 0.000 2.075 172 F HA -0.234 4.294 4.527 0.000 0.000 0.297 172 F C 2.046 177.989 175.800 0.239 0.000 1.113 172 F CA 1.933 60.155 58.000 0.370 0.000 1.218 172 F CB -0.527 38.581 39.000 0.180 0.000 0.984 172 F HN 0.198 nan 8.300 nan 0.000 0.472 173 D N 0.452 120.878 120.400 0.045 0.000 2.104 173 D HA -0.210 4.431 4.640 0.000 0.000 0.194 173 D C 2.053 178.353 176.300 -0.000 0.000 0.994 173 D CA 1.883 55.842 54.000 -0.069 0.000 0.830 173 D CB -0.555 40.290 40.800 0.075 0.000 0.959 173 D HN 0.543 nan 8.370 nan 0.000 0.452 174 E N 0.237 120.510 120.200 0.122 0.000 2.118 174 E HA -0.174 4.176 4.350 0.000 0.000 0.195 174 E C 2.111 178.809 176.600 0.163 0.000 0.992 174 E CA 0.435 56.923 56.400 0.146 0.000 0.804 174 E CB -0.037 29.775 29.700 0.187 0.000 0.741 174 E HN 0.116 nan 8.360 nan 0.000 0.458 175 L N 1.226 122.580 121.223 0.219 0.000 2.068 175 L HA -0.083 4.258 4.340 0.000 0.000 0.204 175 L C 2.443 179.329 176.870 0.027 0.000 1.076 175 L CA 1.628 56.586 54.840 0.197 0.000 0.753 175 L CB -0.441 41.812 42.059 0.323 0.000 0.910 175 L HN -0.084 nan 8.230 nan 0.000 0.439 176 R N -0.339 120.087 120.500 -0.123 0.000 2.096 176 R HA -0.275 4.065 4.340 0.000 0.000 0.240 176 R C 2.221 178.501 176.300 -0.032 0.000 1.139 176 R CA 1.940 57.964 56.100 -0.127 0.000 0.952 176 R CB -0.394 29.733 30.300 -0.289 0.000 0.854 176 R HN 0.464 nan 8.270 nan 0.000 0.436 177 E N 0.072 120.262 120.200 -0.017 0.000 2.086 177 E HA -0.189 4.161 4.350 0.000 0.000 0.200 177 E C 1.665 178.288 176.600 0.038 0.000 1.012 177 E CA 2.637 59.050 56.400 0.022 0.000 0.812 177 E CB -0.506 29.217 29.700 0.038 0.000 0.743 177 E HN 0.405 nan 8.360 nan 0.000 0.453 178 T N 0.730 115.319 114.554 0.059 0.000 2.788 178 T HA -0.096 4.254 4.350 0.000 0.000 0.268 178 T C 1.779 176.512 174.700 0.056 0.000 1.044 178 T CA 1.467 63.617 62.100 0.083 0.000 1.139 178 T CB -0.193 68.759 68.868 0.141 0.000 0.867 178 T HN 0.143 nan 8.240 nan 0.000 0.454 179 L N 0.092 121.321 121.223 0.009 0.000 2.068 179 L HA 0.026 4.366 4.340 0.000 0.000 0.204 179 L C 2.248 179.111 176.870 -0.012 0.000 1.076 179 L CA 0.520 55.338 54.840 -0.037 0.000 0.753 179 L CB -0.656 41.352 42.059 -0.085 0.000 0.910 179 L HN 0.178 nan 8.230 nan 0.000 0.439 180 L N 0.045 121.269 121.223 0.002 0.000 2.197 180 L HA -0.184 4.156 4.340 0.000 0.000 0.215 180 L C 1.256 178.133 176.870 0.011 0.000 1.095 180 L CA 1.207 56.051 54.840 0.007 0.000 0.764 180 L CB -1.171 40.897 42.059 0.014 0.000 0.897 180 L HN 0.296 nan 8.230 nan 0.000 0.436 181 D N -0.470 119.943 120.400 0.021 0.000 2.455 181 D HA -0.034 4.606 4.640 0.000 0.000 0.241 181 D C 1.340 177.656 176.300 0.026 0.000 1.138 181 D CA 0.763 54.780 54.000 0.029 0.000 0.877 181 D CB 1.520 42.346 40.800 0.044 0.000 1.187 181 D HN 0.158 nan 8.370 nan 0.000 0.451 182 G N 4.220 113.034 108.800 0.024 0.000 2.418 182 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 182 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 182 G C 1.029 175.947 174.900 0.030 0.000 1.158 182 G CA 0.509 45.622 45.100 0.021 0.000 0.771 182 G HN 0.575 nan 8.290 nan 0.000 0.545 183 D N 0.153 120.575 120.400 0.036 0.000 1.922 183 D HA -0.114 4.526 4.640 0.000 0.000 0.271 183 D C 1.396 177.733 176.300 0.062 0.000 1.182 183 D CA 0.741 54.768 54.000 0.044 0.000 1.033 183 D CB -0.553 40.274 40.800 0.045 0.000 1.642 183 D HN 0.224 nan 8.370 nan 0.000 0.576 184 I N 1.330 121.952 120.570 0.087 0.000 3.494 184 I HA -0.304 3.866 4.170 0.000 0.000 0.126 184 I C -0.700 175.510 176.117 0.156 0.000 0.972 184 I CA 0.304 61.691 61.300 0.146 0.000 2.750 184 I CB 0.106 38.206 38.000 0.166 0.000 1.121 184 I HN 0.194 nan 8.210 nan 0.000 0.344 185 E N 8.087 128.381 120.200 0.157 0.000 2.238 185 E HA 0.205 4.555 4.350 0.000 0.000 0.264 185 E C 0.124 176.857 176.600 0.222 0.000 1.136 185 E CA -0.238 56.239 56.400 0.127 0.000 0.929 185 E CB 0.544 30.278 29.700 0.056 0.000 1.010 185 E HN 0.417 nan 8.360 nan 0.000 0.440 186 L N 0.000 121.316 121.223 0.154 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.927 54.840 0.145 0.000 0.813 186 L CB 0.000 42.094 42.059 0.058 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502