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 2gfn_1_B DATA FIRST_RESID 7 DATA SEQUENCE HDERRRALAD AVLALIAREG ISAVTTRAVA EESGWSTGVL NHYFGSRHEL DATA SEQUENCE LLAALRRAGD IQGDRYRTIL DEEGAGPIEK LRNITASILP LDERRLAXTR DATA SEQUENCE VFLFFYAEGA AEETARGEIA AFLARWRGVV RESVVAAQRE GTVSTDLDAD DATA SEQUENCE AVTVALVALT DGLALQAILD PVVXKAISAE DAAARCVDAA VRR 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 7 H HA 0.000 nan 4.556 nan 0.000 0.296 7 H C 0.000 175.349 175.328 0.036 0.000 0.993 7 H CA 0.000 56.142 56.048 0.156 0.000 1.023 7 H CB 0.000 29.907 29.762 0.241 0.000 1.292 8 D N 0.933 121.342 120.400 0.014 0.000 2.149 8 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 8 D C 1.637 177.893 176.300 -0.072 0.000 0.972 8 D CA 1.087 55.067 54.000 -0.033 0.000 0.835 8 D CB 0.082 40.880 40.800 -0.004 0.000 0.966 8 D HN 0.660 nan 8.370 nan 0.000 0.476 9 E N 0.768 120.944 120.200 -0.039 0.000 2.204 9 E HA -0.094 4.256 4.350 -0.000 0.000 0.194 9 E C 2.133 178.696 176.600 -0.062 0.000 0.989 9 E CA 0.415 56.800 56.400 -0.026 0.000 0.824 9 E CB -0.079 29.633 29.700 0.020 0.000 0.756 9 E HN 0.352 nan 8.360 nan 0.000 0.477 10 R N 0.267 120.669 120.500 -0.164 0.000 2.073 10 R HA 0.007 4.347 4.340 -0.000 0.000 0.229 10 R C 2.490 178.495 176.300 -0.490 0.000 1.120 10 R CA 0.915 56.828 56.100 -0.312 0.000 0.967 10 R CB -0.197 29.755 30.300 -0.579 0.000 0.862 10 R HN 0.027 nan 8.270 nan 0.000 0.436 11 R N 0.832 120.930 120.500 -0.671 0.000 2.096 11 R HA -0.120 4.219 4.340 -0.000 0.000 0.235 11 R C 2.393 178.624 176.300 -0.116 0.000 1.127 11 R CA 1.245 57.034 56.100 -0.517 0.000 0.968 11 R CB -0.087 29.962 30.300 -0.419 0.000 0.861 11 R HN 0.030 nan 8.270 nan 0.000 0.440 12 R N 0.546 120.991 120.500 -0.092 0.000 2.066 12 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 12 R C 1.947 178.254 176.300 0.011 0.000 1.131 12 R CA 1.648 57.737 56.100 -0.018 0.000 0.955 12 R CB -0.542 29.751 30.300 -0.013 0.000 0.851 12 R HN 0.301 nan 8.270 nan 0.000 0.432 13 A N 1.270 124.107 122.820 0.029 0.000 1.940 13 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 13 A C 2.439 180.084 177.584 0.102 0.000 1.176 13 A CA 1.313 53.403 52.037 0.089 0.000 0.631 13 A CB -0.529 18.584 19.000 0.187 0.000 0.814 13 A HN 0.345 nan 8.150 nan 0.000 0.446 14 L N -1.021 120.261 121.223 0.097 0.000 2.056 14 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 14 L C 3.095 179.975 176.870 0.018 0.000 1.078 14 L CA 0.954 55.864 54.840 0.117 0.000 0.749 14 L CB -0.491 41.700 42.059 0.220 0.000 0.901 14 L HN 0.422 nan 8.230 nan 0.000 0.433 15 A N -0.139 122.691 122.820 0.015 0.000 1.902 15 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 15 A C 1.930 179.489 177.584 -0.042 0.000 1.181 15 A CA 2.013 54.022 52.037 -0.047 0.000 0.623 15 A CB -0.557 18.436 19.000 -0.012 0.000 0.818 15 A HN 0.351 nan 8.150 nan 0.000 0.443 16 D N 0.095 120.489 120.400 -0.010 0.000 2.149 16 D HA -0.089 4.550 4.640 -0.000 0.000 0.198 16 D C 2.202 178.494 176.300 -0.013 0.000 0.990 16 D CA 1.507 55.502 54.000 -0.008 0.000 0.839 16 D CB -0.403 40.402 40.800 0.008 0.000 0.948 16 D HN 0.444 nan 8.370 nan 0.000 0.460 17 A N 0.519 123.338 122.820 -0.002 0.000 1.902 17 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 17 A C 2.544 180.104 177.584 -0.039 0.000 1.181 17 A CA 1.215 53.248 52.037 -0.007 0.000 0.623 17 A CB -0.695 18.321 19.000 0.025 0.000 0.818 17 A HN 0.149 nan 8.150 nan 0.000 0.443 18 V N 0.212 120.084 119.914 -0.071 0.000 2.295 18 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 18 V C 2.563 178.604 176.094 -0.087 0.000 1.049 18 V CA 1.989 64.225 62.300 -0.106 0.000 1.024 18 V CB -0.881 30.839 31.823 -0.171 0.000 0.648 18 V HN 0.568 nan 8.190 nan 0.000 0.447 19 L N 0.154 121.334 121.223 -0.070 0.000 2.042 19 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 19 L C 2.746 179.591 176.870 -0.042 0.000 1.076 19 L CA 1.622 56.430 54.840 -0.053 0.000 0.749 19 L CB -0.825 41.211 42.059 -0.038 0.000 0.893 19 L HN 0.373 nan 8.230 nan 0.000 0.432 20 A N 0.126 122.925 122.820 -0.036 0.000 1.902 20 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 20 A C 2.250 179.815 177.584 -0.032 0.000 1.181 20 A CA 1.496 53.516 52.037 -0.029 0.000 0.623 20 A CB -0.705 18.281 19.000 -0.023 0.000 0.818 20 A HN 0.355 nan 8.150 nan 0.000 0.443 21 L N -0.605 120.594 121.223 -0.040 0.000 2.046 21 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 21 L C 2.490 179.332 176.870 -0.047 0.000 1.077 21 L CA 1.212 56.026 54.840 -0.043 0.000 0.747 21 L CB -0.477 41.551 42.059 -0.051 0.000 0.896 21 L HN 0.383 nan 8.230 nan 0.000 0.432 22 I N -0.255 120.281 120.570 -0.056 0.000 2.179 22 I HA -0.299 3.871 4.170 -0.000 0.000 0.242 22 I C 2.809 178.904 176.117 -0.037 0.000 1.088 22 I CA 1.194 62.460 61.300 -0.056 0.000 1.357 22 I CB -0.470 37.489 38.000 -0.068 0.000 1.051 22 I HN 0.215 nan 8.210 nan 0.000 0.409 23 A N 0.605 123.407 122.820 -0.031 0.000 1.883 23 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 23 A C 2.441 180.013 177.584 -0.021 0.000 1.186 23 A CA 1.896 53.919 52.037 -0.023 0.000 0.624 23 A CB -0.612 18.375 19.000 -0.021 0.000 0.822 23 A HN 0.336 nan 8.150 nan 0.000 0.444 24 R N -0.629 119.857 120.500 -0.023 0.000 2.062 24 R HA -0.052 4.288 4.340 -0.000 0.000 0.226 24 R C 1.029 177.317 176.300 -0.019 0.000 1.125 24 R CA 1.647 57.736 56.100 -0.020 0.000 0.966 24 R CB 0.004 30.292 30.300 -0.020 0.000 0.861 24 R HN 0.680 nan 8.270 nan 0.000 0.433 25 E N -1.462 118.724 120.200 -0.023 0.000 2.702 25 E HA 0.232 4.582 4.350 -0.000 0.000 0.225 25 E C -0.009 176.577 176.600 -0.024 0.000 0.942 25 E CA 0.191 56.578 56.400 -0.021 0.000 1.210 25 E CB 1.712 31.399 29.700 -0.021 0.000 1.143 25 E HN 0.395 nan 8.360 nan 0.000 0.544 26 G N 1.947 110.729 108.800 -0.030 0.000 2.707 26 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.686 26 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.686 26 G C 0.490 175.356 174.900 -0.056 0.000 1.315 26 G CA -0.452 44.628 45.100 -0.033 0.000 0.832 26 G HN 0.053 nan 8.290 nan 0.000 0.573 27 I N 1.073 121.602 120.570 -0.069 0.000 2.248 27 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 27 I C 3.076 179.126 176.117 -0.111 0.000 1.107 27 I CA 2.800 64.021 61.300 -0.133 0.000 1.373 27 I CB -0.930 36.972 38.000 -0.164 0.000 1.055 27 I HN 0.867 nan 8.210 nan 0.000 0.418 28 S N 1.188 116.855 115.700 -0.056 0.000 2.447 28 S HA -0.029 4.441 4.470 -0.000 0.000 0.233 28 S C 2.072 176.646 174.600 -0.042 0.000 1.006 28 S CA 0.755 58.932 58.200 -0.038 0.000 0.957 28 S CB -0.283 62.909 63.200 -0.014 0.000 0.773 28 S HN 0.409 nan 8.310 nan 0.000 0.507 29 A N 1.002 123.794 122.820 -0.047 0.000 2.168 29 A HA 0.357 4.677 4.320 -0.000 0.000 0.215 29 A C 0.888 178.439 177.584 -0.055 0.000 1.152 29 A CA 0.288 52.299 52.037 -0.043 0.000 0.716 29 A CB -0.466 18.511 19.000 -0.038 0.000 0.794 29 A HN 0.426 nan 8.150 nan 0.000 0.465 30 V N 2.382 122.248 119.914 -0.081 0.000 2.387 30 V HA 0.392 4.512 4.120 -0.000 0.000 0.260 30 V C 0.507 176.554 176.094 -0.078 0.000 1.054 30 V CA 0.592 62.834 62.300 -0.097 0.000 0.967 30 V CB -0.142 31.590 31.823 -0.152 0.000 1.036 30 V HN 0.582 nan 8.190 nan 0.000 0.481 31 T N 0.026 114.547 114.554 -0.055 0.000 2.864 31 T HA 0.303 4.652 4.350 -0.000 0.000 0.299 31 T C 0.962 175.650 174.700 -0.020 0.000 1.166 31 T CA -0.056 62.025 62.100 -0.032 0.000 1.007 31 T CB 1.701 70.560 68.868 -0.016 0.000 1.219 31 T HN 0.334 nan 8.240 nan 0.000 0.506 32 T N 0.681 115.235 114.554 0.001 0.000 2.684 32 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 32 T C 1.926 176.646 174.700 0.033 0.000 1.036 32 T CA 1.762 63.878 62.100 0.026 0.000 1.148 32 T CB -0.363 68.532 68.868 0.045 0.000 0.863 32 T HN 0.708 nan 8.240 nan 0.000 0.436 33 R N 1.050 121.564 120.500 0.025 0.000 2.081 33 R HA -0.038 4.302 4.340 -0.000 0.000 0.235 33 R C 2.584 178.895 176.300 0.020 0.000 1.131 33 R CA 1.474 57.589 56.100 0.026 0.000 0.960 33 R CB -0.466 29.845 30.300 0.018 0.000 0.856 33 R HN 0.384 nan 8.270 nan 0.000 0.436 34 A N 0.160 122.984 122.820 0.006 0.000 1.930 34 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 34 A C 2.212 179.797 177.584 0.002 0.000 1.175 34 A CA 1.365 53.400 52.037 -0.002 0.000 0.627 34 A CB -0.292 18.698 19.000 -0.016 0.000 0.815 34 A HN 0.235 nan 8.150 nan 0.000 0.443 35 V N -0.172 119.743 119.914 0.003 0.000 2.453 35 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 35 V C 3.015 179.145 176.094 0.060 0.000 1.048 35 V CA 1.638 63.946 62.300 0.013 0.000 1.049 35 V CB -1.203 30.611 31.823 -0.015 0.000 0.672 35 V HN 0.594 nan 8.190 nan 0.000 0.457 36 A N 0.032 122.897 122.820 0.076 0.000 1.883 36 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 36 A C 2.180 179.800 177.584 0.059 0.000 1.186 36 A CA 2.113 54.210 52.037 0.101 0.000 0.624 36 A CB -0.522 18.536 19.000 0.097 0.000 0.822 36 A HN 0.610 nan 8.150 nan 0.000 0.444 37 E N -0.946 119.273 120.200 0.033 0.000 2.051 37 E HA -0.237 4.112 4.350 -0.000 0.000 0.192 37 E C 2.099 178.700 176.600 0.000 0.000 0.991 37 E CA 1.398 57.804 56.400 0.011 0.000 0.799 37 E CB -0.116 29.586 29.700 0.005 0.000 0.748 37 E HN 0.727 nan 8.360 nan 0.000 0.449 38 E N 0.719 120.922 120.200 0.005 0.000 2.051 38 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 38 E C 2.043 178.641 176.600 -0.002 0.000 0.991 38 E CA 1.917 58.316 56.400 -0.002 0.000 0.799 38 E CB -0.133 29.565 29.700 -0.003 0.000 0.748 38 E HN 0.182 nan 8.360 nan 0.000 0.449 39 S N -1.650 114.067 115.700 0.028 0.000 2.425 39 S HA 0.166 4.635 4.470 -0.000 0.000 0.225 39 S C 1.846 176.398 174.600 -0.080 0.000 1.024 39 S CA 0.851 59.078 58.200 0.044 0.000 0.951 39 S CB -0.017 63.299 63.200 0.194 0.000 0.796 39 S HN 0.661 nan 8.310 nan 0.000 0.498 40 G N -0.238 108.517 108.800 -0.074 0.000 2.195 40 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.246 40 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.246 40 G C -0.157 174.619 174.900 -0.206 0.000 0.984 40 G CA -0.047 44.943 45.100 -0.183 0.000 0.633 40 G HN 0.543 nan 8.290 nan 0.000 0.525 41 W N 2.272 123.593 121.300 0.036 0.000 2.316 41 W HA 0.590 5.249 4.660 -0.000 0.000 0.321 41 W C 1.254 177.808 176.519 0.058 0.000 1.203 41 W CA -0.238 57.140 57.345 0.056 0.000 1.214 41 W CB 1.120 30.631 29.460 0.085 0.000 1.169 41 W HN 0.398 nan 8.180 nan 0.000 0.561 42 S N -0.352 115.562 115.700 0.358 0.000 2.600 42 S HA 0.027 4.497 4.470 -0.000 0.000 0.265 42 S C 1.284 176.002 174.600 0.197 0.000 1.325 42 S CA 0.033 58.359 58.200 0.210 0.000 1.002 42 S CB 1.124 64.426 63.200 0.169 0.000 0.921 42 S HN 0.653 nan 8.310 nan 0.000 0.554 43 T N -1.382 113.254 114.554 0.137 0.000 2.849 43 T HA -0.014 4.336 4.350 -0.000 0.000 0.270 43 T C 1.890 176.661 174.700 0.119 0.000 1.066 43 T CA 1.170 63.344 62.100 0.124 0.000 1.130 43 T CB -1.288 67.633 68.868 0.088 0.000 0.864 43 T HN 0.838 nan 8.240 nan 0.000 0.481 44 G N 0.964 109.826 108.800 0.103 0.000 2.402 44 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.216 44 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.216 44 G C 1.620 176.565 174.900 0.075 0.000 1.162 44 G CA 0.744 45.890 45.100 0.077 0.000 0.777 44 G HN 0.479 nan 8.290 nan 0.000 0.539 45 V N 0.726 120.701 119.914 0.101 0.000 2.295 45 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 45 V C 2.900 179.101 176.094 0.180 0.000 1.049 45 V CA 1.459 63.804 62.300 0.076 0.000 1.024 45 V CB -0.463 31.392 31.823 0.053 0.000 0.648 45 V HN 0.258 nan 8.190 nan 0.000 0.447 46 L N 0.531 121.891 121.223 0.229 0.000 2.012 46 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 46 L C 2.300 179.337 176.870 0.279 0.000 1.073 46 L CA 1.945 56.976 54.840 0.318 0.000 0.748 46 L CB -1.020 41.202 42.059 0.272 0.000 0.891 46 L HN 0.353 nan 8.230 nan 0.000 0.431 47 N N -1.465 117.336 118.700 0.168 0.000 2.223 47 N HA -0.235 4.505 4.740 -0.000 0.000 0.185 47 N C 1.875 177.395 175.510 0.017 0.000 1.016 47 N CA 1.252 54.364 53.050 0.103 0.000 0.863 47 N CB -0.441 38.090 38.487 0.074 0.000 0.983 47 N HN 0.505 nan 8.380 nan 0.000 0.429 48 H N -0.486 118.500 119.070 -0.140 0.000 2.352 48 H HA -0.106 4.449 4.556 -0.000 0.000 0.299 48 H C 1.288 176.325 175.328 -0.485 0.000 1.097 48 H CA 1.816 57.657 56.048 -0.346 0.000 1.311 48 H CB -0.161 29.283 29.762 -0.529 0.000 1.377 48 H HN 0.247 nan 8.280 nan 0.000 0.504 49 Y N -1.555 118.521 120.300 -0.374 0.000 2.397 49 Y HA 0.172 4.722 4.550 -0.000 0.000 0.292 49 Y C -0.014 175.324 175.900 -0.936 0.000 1.115 49 Y CA 0.174 57.804 58.100 -0.783 0.000 1.208 49 Y CB 0.423 38.269 38.460 -1.024 0.000 1.046 49 Y HN 0.022 nan 8.280 nan 0.000 0.552 50 F N -1.266 118.724 119.950 0.068 0.000 2.529 50 F HA 0.509 5.035 4.527 -0.000 0.000 0.320 50 F C 1.038 176.849 175.800 0.019 0.000 1.118 50 F CA -1.335 56.690 58.000 0.041 0.000 0.915 50 F CB 1.559 40.591 39.000 0.053 0.000 1.161 50 F HN -0.163 nan 8.300 nan 0.000 0.445 51 G N 0.689 109.591 108.800 0.170 0.000 2.623 51 G HA2 0.280 4.240 3.960 -0.000 0.000 0.214 51 G HA3 0.280 4.240 3.960 -0.000 0.000 0.214 51 G C 0.030 175.000 174.900 0.117 0.000 1.138 51 G CA 0.711 45.873 45.100 0.103 0.000 0.794 51 G HN 0.648 nan 8.290 nan 0.000 0.535 52 S N -2.203 113.590 115.700 0.155 0.000 2.588 52 S HA 0.416 4.886 4.470 -0.000 0.000 0.269 52 S C 0.559 175.220 174.600 0.102 0.000 1.157 52 S CA -0.538 57.736 58.200 0.123 0.000 0.824 52 S CB 1.902 65.182 63.200 0.133 0.000 1.126 52 S HN 0.075 nan 8.310 nan 0.000 0.464 53 R N 0.210 120.750 120.500 0.066 0.000 2.117 53 R HA -0.198 4.142 4.340 -0.000 0.000 0.243 53 R C 2.013 178.319 176.300 0.009 0.000 1.143 53 R CA 1.998 58.102 56.100 0.007 0.000 0.968 53 R CB -0.681 29.620 30.300 0.003 0.000 0.863 53 R HN 0.877 nan 8.270 nan 0.000 0.444 54 H N 0.188 119.268 119.070 0.016 0.000 2.421 54 H HA -0.107 4.449 4.556 -0.000 0.000 0.298 54 H C 1.624 177.013 175.328 0.101 0.000 1.087 54 H CA 1.737 57.827 56.048 0.069 0.000 1.330 54 H CB 0.206 30.037 29.762 0.115 0.000 1.388 54 H HN 0.409 nan 8.280 nan 0.000 0.526 55 E N 0.285 120.573 120.200 0.147 0.000 2.152 55 E HA -0.090 4.260 4.350 -0.000 0.000 0.192 55 E C 2.586 179.161 176.600 -0.042 0.000 0.983 55 E CA 0.213 56.701 56.400 0.148 0.000 0.818 55 E CB 0.184 30.055 29.700 0.285 0.000 0.758 55 E HN 0.448 nan 8.360 nan 0.000 0.467 56 L N 0.556 121.631 121.223 -0.247 0.000 2.046 56 L HA -0.210 4.129 4.340 -0.000 0.000 0.208 56 L C 2.438 179.085 176.870 -0.372 0.000 1.077 56 L CA 0.905 55.391 54.840 -0.590 0.000 0.747 56 L CB -0.241 41.537 42.059 -0.467 0.000 0.896 56 L HN 0.234 nan 8.230 nan 0.000 0.432 57 L N -1.014 120.055 121.223 -0.257 0.000 2.109 57 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 57 L C 2.461 179.285 176.870 -0.077 0.000 1.086 57 L CA 0.518 55.242 54.840 -0.193 0.000 0.760 57 L CB -0.361 41.495 42.059 -0.340 0.000 0.910 57 L HN 0.265 nan 8.230 nan 0.000 0.437 58 L N 0.209 121.350 121.223 -0.136 0.000 2.109 58 L HA -0.056 4.284 4.340 -0.000 0.000 0.207 58 L C 2.587 179.301 176.870 -0.261 0.000 1.086 58 L CA 1.816 56.448 54.840 -0.347 0.000 0.760 58 L CB -0.631 41.301 42.059 -0.212 0.000 0.910 58 L HN 0.112 nan 8.230 nan 0.000 0.437 59 A N -0.412 122.325 122.820 -0.138 0.000 1.933 59 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 59 A C 2.453 179.965 177.584 -0.119 0.000 1.175 59 A CA 1.625 53.624 52.037 -0.063 0.000 0.628 59 A CB -1.068 17.962 19.000 0.050 0.000 0.814 59 A HN 0.552 nan 8.150 nan 0.000 0.444 60 A N -0.386 122.332 122.820 -0.170 0.000 1.902 60 A HA -0.032 4.287 4.320 -0.000 0.000 0.217 60 A C 2.137 179.625 177.584 -0.161 0.000 1.181 60 A CA 1.684 53.635 52.037 -0.144 0.000 0.623 60 A CB -0.669 18.242 19.000 -0.149 0.000 0.818 60 A HN 0.673 nan 8.150 nan 0.000 0.443 61 L N -0.106 120.951 121.223 -0.277 0.000 1.989 61 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 61 L C 2.522 179.210 176.870 -0.303 0.000 1.071 61 L CA 2.245 56.803 54.840 -0.471 0.000 0.749 61 L CB -0.508 41.023 42.059 -0.880 0.000 0.890 61 L HN 0.363 nan 8.230 nan 0.000 0.431 62 R N -1.142 119.222 120.500 -0.226 0.000 2.081 62 R HA -0.186 4.153 4.340 -0.000 0.000 0.235 62 R C 2.426 178.721 176.300 -0.008 0.000 1.131 62 R CA 1.472 57.521 56.100 -0.085 0.000 0.960 62 R CB -0.408 29.849 30.300 -0.072 0.000 0.856 62 R HN 0.236 nan 8.270 nan 0.000 0.436 63 R N 1.121 121.604 120.500 -0.028 0.000 2.081 63 R HA -0.046 4.294 4.340 -0.000 0.000 0.235 63 R C 2.000 178.314 176.300 0.024 0.000 1.131 63 R CA 1.837 57.936 56.100 -0.001 0.000 0.960 63 R CB -0.710 29.580 30.300 -0.016 0.000 0.856 63 R HN 0.230 nan 8.270 nan 0.000 0.436 64 A N -0.283 122.555 122.820 0.031 0.000 1.883 64 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 64 A C 2.423 180.099 177.584 0.153 0.000 1.186 64 A CA 1.830 53.916 52.037 0.083 0.000 0.624 64 A CB -1.537 17.541 19.000 0.130 0.000 0.822 64 A HN 0.540 nan 8.150 nan 0.000 0.444 65 G N -0.306 108.650 108.800 0.261 0.000 2.440 65 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.218 65 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.218 65 G C 1.133 176.148 174.900 0.192 0.000 1.154 65 G CA 1.295 46.636 45.100 0.401 0.000 0.767 65 G HN 0.480 nan 8.290 nan 0.000 0.552 66 D N 0.648 121.113 120.400 0.109 0.000 2.117 66 D HA -0.058 4.581 4.640 -0.000 0.000 0.198 66 D C 2.564 178.864 176.300 0.000 0.000 0.982 66 D CA 0.477 54.507 54.000 0.051 0.000 0.828 66 D CB -0.230 40.592 40.800 0.037 0.000 0.967 66 D HN 0.383 nan 8.370 nan 0.000 0.464 67 I N 0.584 121.150 120.570 -0.007 0.000 2.226 67 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 67 I C 2.453 178.500 176.117 -0.117 0.000 1.100 67 I CA 0.925 62.198 61.300 -0.045 0.000 1.374 67 I CB -0.160 37.820 38.000 -0.033 0.000 1.057 67 I HN -0.059 nan 8.210 nan 0.000 0.413 68 Q N 1.409 121.124 119.800 -0.142 0.000 2.124 68 Q HA -0.143 4.197 4.340 -0.000 0.000 0.202 68 Q C 2.143 177.768 176.000 -0.624 0.000 0.977 68 Q CA 2.135 57.721 55.803 -0.361 0.000 0.850 68 Q CB -0.753 27.835 28.738 -0.250 0.000 0.901 68 Q HN 0.474 nan 8.270 nan 0.000 0.429 69 G N 0.170 108.768 108.800 -0.335 0.000 2.440 69 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 69 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 69 G C 1.079 175.913 174.900 -0.110 0.000 1.154 69 G CA 1.018 46.008 45.100 -0.183 0.000 0.767 69 G HN 0.389 nan 8.290 nan 0.000 0.552 70 D N 0.203 120.544 120.400 -0.099 0.000 2.144 70 D HA -0.045 4.595 4.640 -0.000 0.000 0.200 70 D C 2.685 178.948 176.300 -0.062 0.000 0.978 70 D CA 0.358 54.328 54.000 -0.050 0.000 0.833 70 D CB -0.147 40.630 40.800 -0.039 0.000 0.961 70 D HN 0.041 nan 8.370 nan 0.000 0.470 71 R N 0.354 120.771 120.500 -0.138 0.000 2.094 71 R HA -0.171 4.169 4.340 -0.000 0.000 0.239 71 R C 2.314 178.595 176.300 -0.031 0.000 1.137 71 R CA 0.973 56.999 56.100 -0.123 0.000 0.943 71 R CB -1.187 28.985 30.300 -0.213 0.000 0.850 71 R HN 0.356 nan 8.270 nan 0.000 0.433 72 Y N 0.823 121.093 120.300 -0.049 0.000 2.114 72 Y HA -0.172 4.378 4.550 -0.000 0.000 0.282 72 Y C 2.533 178.418 175.900 -0.024 0.000 1.165 72 Y CA 0.921 58.995 58.100 -0.044 0.000 1.148 72 Y CB -0.554 37.874 38.460 -0.053 0.000 0.972 72 Y HN -0.010 nan 8.280 nan 0.000 0.504 73 R N -0.495 120.090 120.500 0.142 0.000 2.073 73 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 73 R C 2.173 178.504 176.300 0.052 0.000 1.134 73 R CA 1.744 57.892 56.100 0.080 0.000 0.952 73 R CB -1.098 29.235 30.300 0.055 0.000 0.850 73 R HN 0.316 nan 8.270 nan 0.000 0.433 74 T N 1.707 116.283 114.554 0.037 0.000 2.720 74 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 74 T C 1.989 176.707 174.700 0.030 0.000 1.037 74 T CA 1.263 63.377 62.100 0.023 0.000 1.144 74 T CB -0.145 68.728 68.868 0.008 0.000 0.864 74 T HN 0.172 nan 8.240 nan 0.000 0.444 75 I N 0.520 121.118 120.570 0.046 0.000 2.202 75 I HA -0.091 4.079 4.170 -0.000 0.000 0.242 75 I C 2.141 178.283 176.117 0.041 0.000 1.091 75 I CA 1.174 62.503 61.300 0.048 0.000 1.368 75 I CB -0.328 37.715 38.000 0.073 0.000 1.058 75 I HN 0.188 nan 8.210 nan 0.000 0.410 76 L N 0.161 121.413 121.223 0.048 0.000 2.275 76 L HA -0.157 4.183 4.340 -0.000 0.000 0.215 76 L C 1.203 178.087 176.870 0.023 0.000 1.119 76 L CA 0.846 55.705 54.840 0.030 0.000 0.790 76 L CB -0.427 41.649 42.059 0.028 0.000 0.919 76 L HN 0.249 nan 8.230 nan 0.000 0.443 77 D N -0.488 119.927 120.400 0.024 0.000 2.349 77 D HA -0.021 4.619 4.640 -0.000 0.000 0.214 77 D C 0.657 176.965 176.300 0.014 0.000 1.063 77 D CA 0.163 54.174 54.000 0.018 0.000 0.847 77 D CB 0.174 40.985 40.800 0.018 0.000 0.933 77 D HN 0.295 nan 8.370 nan 0.000 0.513 78 E N 1.785 121.995 120.200 0.015 0.000 2.328 78 E HA -0.014 4.336 4.350 -0.000 0.000 0.265 78 E C -0.526 176.080 176.600 0.010 0.000 1.057 78 E CA -0.369 56.038 56.400 0.012 0.000 0.916 78 E CB 0.446 30.154 29.700 0.013 0.000 0.993 78 E HN -0.097 nan 8.360 nan 0.000 0.446 79 E N 2.950 123.154 120.200 0.008 0.000 2.493 79 E HA 0.149 4.499 4.350 -0.000 0.000 0.255 79 E C 0.943 177.547 176.600 0.006 0.000 0.999 79 E CA 1.152 57.556 56.400 0.007 0.000 0.934 79 E CB 0.505 30.208 29.700 0.006 0.000 0.940 79 E HN 0.801 nan 8.360 nan 0.000 0.473 80 G N 1.823 110.626 108.800 0.006 0.000 2.179 80 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.260 80 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.260 80 G C 0.431 175.335 174.900 0.006 0.000 0.977 80 G CA -0.033 45.070 45.100 0.005 0.000 0.641 80 G HN 0.855 nan 8.290 nan 0.000 0.533 81 A N 0.322 123.147 122.820 0.008 0.000 2.363 81 A HA 0.755 5.074 4.320 -0.000 0.000 0.270 81 A C 1.012 178.601 177.584 0.008 0.000 1.121 81 A CA 0.890 52.933 52.037 0.009 0.000 0.800 81 A CB 0.693 19.699 19.000 0.011 0.000 1.052 81 A HN 1.667 nan 8.150 nan 0.000 0.493 82 G N 1.463 110.267 108.800 0.007 0.000 2.511 82 G HA2 0.515 4.475 3.960 -0.000 0.000 0.316 82 G HA3 0.515 4.475 3.960 -0.000 0.000 0.316 82 G C -1.793 173.110 174.900 0.006 0.000 1.210 82 G CA -1.340 43.764 45.100 0.006 0.000 0.969 82 G HN 0.409 nan 8.290 nan 0.000 0.492 83 P HA -0.096 nan 4.420 nan 0.000 0.215 83 P C 2.004 179.308 177.300 0.006 0.000 1.157 83 P CA 0.683 63.785 63.100 0.003 0.000 0.868 83 P CB 0.194 31.894 31.700 -0.001 0.000 0.788 84 I N -0.103 120.471 120.570 0.007 0.000 2.179 84 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 84 I C 2.436 178.562 176.117 0.015 0.000 1.088 84 I CA 1.597 62.903 61.300 0.010 0.000 1.357 84 I CB -1.476 36.529 38.000 0.008 0.000 1.051 84 I HN 0.121 nan 8.210 nan 0.000 0.409 85 E N 1.476 121.685 120.200 0.014 0.000 2.070 85 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 85 E C 2.169 178.782 176.600 0.021 0.000 1.004 85 E CA 1.744 58.154 56.400 0.016 0.000 0.805 85 E CB 0.076 29.784 29.700 0.013 0.000 0.744 85 E HN 0.413 nan 8.360 nan 0.000 0.451 86 K N 0.106 120.518 120.400 0.020 0.000 2.063 86 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 86 K C 2.299 178.919 176.600 0.033 0.000 1.048 86 K CA 1.349 57.651 56.287 0.025 0.000 0.928 86 K CB -0.170 32.340 32.500 0.017 0.000 0.713 86 K HN 0.203 nan 8.250 nan 0.000 0.442 87 L N 0.653 121.893 121.223 0.029 0.000 2.046 87 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 87 L C 2.559 179.463 176.870 0.056 0.000 1.077 87 L CA 1.309 56.174 54.840 0.041 0.000 0.747 87 L CB -0.360 41.717 42.059 0.029 0.000 0.896 87 L HN 0.174 nan 8.230 nan 0.000 0.432 88 R N -0.171 120.355 120.500 0.043 0.000 2.083 88 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 88 R C 2.118 178.446 176.300 0.047 0.000 1.137 88 R CA 1.672 57.798 56.100 0.043 0.000 0.951 88 R CB -0.447 29.872 30.300 0.031 0.000 0.851 88 R HN 0.427 nan 8.270 nan 0.000 0.434 89 N N 0.722 119.448 118.700 0.043 0.000 2.142 89 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 89 N C 1.898 177.441 175.510 0.056 0.000 1.023 89 N CA 1.079 54.154 53.050 0.041 0.000 0.852 89 N CB -0.211 38.297 38.487 0.036 0.000 0.998 89 N HN 0.193 nan 8.380 nan 0.000 0.424 90 I N 0.915 121.533 120.570 0.081 0.000 2.118 90 I HA -0.303 3.867 4.170 -0.000 0.000 0.241 90 I C 2.015 178.199 176.117 0.112 0.000 1.070 90 I CA 1.256 62.629 61.300 0.121 0.000 1.327 90 I CB -0.626 37.449 38.000 0.126 0.000 1.034 90 I HN 0.123 nan 8.210 nan 0.000 0.405 91 T N 0.705 115.339 114.554 0.133 0.000 2.684 91 T HA -0.213 4.136 4.350 -0.000 0.000 0.267 91 T C 2.010 176.758 174.700 0.079 0.000 1.036 91 T CA 1.611 63.802 62.100 0.151 0.000 1.148 91 T CB -0.410 68.540 68.868 0.136 0.000 0.863 91 T HN 0.510 nan 8.240 nan 0.000 0.436 92 A N 1.748 124.597 122.820 0.049 0.000 1.972 92 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 92 A C 2.501 180.079 177.584 -0.009 0.000 1.169 92 A CA 2.019 54.069 52.037 0.022 0.000 0.635 92 A CB -0.833 18.178 19.000 0.018 0.000 0.810 92 A HN 0.609 nan 8.150 nan 0.000 0.446 93 S N -0.801 114.885 115.700 -0.023 0.000 2.547 93 S HA 0.006 4.476 4.470 -0.000 0.000 0.235 93 S C 1.469 175.990 174.600 -0.131 0.000 0.980 93 S CA 1.060 59.217 58.200 -0.072 0.000 0.941 93 S CB -0.333 62.824 63.200 -0.073 0.000 0.763 93 S HN 0.387 nan 8.310 nan 0.000 0.532 94 I N 0.769 121.259 120.570 -0.134 0.000 3.708 94 I HA 0.311 4.481 4.170 -0.000 0.000 0.302 94 I C 0.682 176.745 176.117 -0.090 0.000 1.255 94 I CA 0.159 61.341 61.300 -0.197 0.000 1.362 94 I CB -0.585 37.224 38.000 -0.319 0.000 1.100 94 I HN 0.298 nan 8.210 nan 0.000 0.434 95 L N 4.413 125.615 121.223 -0.036 0.000 2.410 95 L HA 0.126 4.466 4.340 -0.000 0.000 0.273 95 L C -1.764 175.094 176.870 -0.020 0.000 1.152 95 L CA -1.263 53.572 54.840 -0.009 0.000 0.855 95 L CB -0.007 42.059 42.059 0.012 0.000 1.129 95 L HN -0.085 nan 8.230 nan 0.000 0.463 96 P HA 0.086 nan 4.420 nan 0.000 0.237 96 P C 0.212 177.504 177.300 -0.012 0.000 1.788 96 P CA 0.243 63.332 63.100 -0.018 0.000 1.061 96 P CB 0.035 31.727 31.700 -0.013 0.000 1.967 97 L N 0.772 121.986 121.223 -0.015 0.000 2.858 97 L HA 0.240 4.580 4.340 -0.000 0.000 0.251 97 L C 0.442 177.305 176.870 -0.012 0.000 1.149 97 L CA 0.031 54.864 54.840 -0.010 0.000 0.955 97 L CB 0.087 42.142 42.059 -0.007 0.000 1.289 97 L HN 0.225 nan 8.230 nan 0.000 0.542 98 D N -2.933 117.457 120.400 -0.017 0.000 2.759 98 D HA 0.111 4.751 4.640 -0.000 0.000 0.321 98 D C 0.432 176.721 176.300 -0.018 0.000 1.267 98 D CA -0.719 53.271 54.000 -0.016 0.000 0.933 98 D CB 0.574 41.364 40.800 -0.018 0.000 1.431 98 D HN -0.196 nan 8.370 nan 0.000 0.504 99 E N -0.505 119.684 120.200 -0.018 0.000 2.051 99 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 99 E C 1.854 178.442 176.600 -0.021 0.000 0.991 99 E CA 0.922 57.311 56.400 -0.018 0.000 0.799 99 E CB 0.062 29.752 29.700 -0.018 0.000 0.748 99 E HN 0.371 nan 8.360 nan 0.000 0.449 100 R N 1.160 121.646 120.500 -0.023 0.000 2.094 100 R HA -0.193 4.146 4.340 -0.000 0.000 0.239 100 R C 2.226 178.508 176.300 -0.029 0.000 1.137 100 R CA 1.862 57.946 56.100 -0.027 0.000 0.943 100 R CB -0.051 30.230 30.300 -0.033 0.000 0.850 100 R HN 0.057 nan 8.270 nan 0.000 0.433 101 R N -0.034 120.445 120.500 -0.035 0.000 2.153 101 R HA -0.067 4.273 4.340 -0.000 0.000 0.218 101 R C 2.281 178.563 176.300 -0.031 0.000 1.072 101 R CA 0.688 56.762 56.100 -0.043 0.000 0.990 101 R CB -0.314 29.955 30.300 -0.051 0.000 0.889 101 R HN 0.186 nan 8.270 nan 0.000 0.452 102 L N 1.193 122.403 121.223 -0.022 0.000 1.994 102 L HA -0.020 4.319 4.340 -0.000 0.000 0.208 102 L C 1.087 177.952 176.870 -0.009 0.000 1.071 102 L CA 1.488 56.319 54.840 -0.015 0.000 0.745 102 L CB -0.814 41.236 42.059 -0.014 0.000 0.892 102 L HN 0.116 nan 8.230 nan 0.000 0.431 106 R N 0.929 121.449 120.500 0.034 0.000 2.073 106 R HA 0.035 4.375 4.340 -0.000 0.000 0.234 106 R C 2.351 178.696 176.300 0.075 0.000 1.134 106 R CA 1.626 57.747 56.100 0.036 0.000 0.952 106 R CB -0.615 29.691 30.300 0.011 0.000 0.850 106 R HN 0.204 nan 8.270 nan 0.000 0.433 107 V N 0.387 120.346 119.914 0.075 0.000 2.358 107 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 107 V C 1.768 177.963 176.094 0.168 0.000 1.047 107 V CA 1.636 63.989 62.300 0.089 0.000 1.035 107 V CB -0.336 31.487 31.823 -0.000 0.000 0.658 107 V HN 0.187 nan 8.190 nan 0.000 0.452 108 F N -0.660 119.321 119.950 0.051 0.000 2.134 108 F HA -0.172 4.354 4.527 -0.000 0.000 0.299 108 F C 2.124 177.936 175.800 0.020 0.000 1.097 108 F CA 2.064 60.091 58.000 0.046 0.000 1.264 108 F CB -0.567 38.331 39.000 -0.170 0.000 1.001 108 F HN 0.212 nan 8.300 nan 0.000 0.479 109 L N -0.336 120.907 121.223 0.034 0.000 2.012 109 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 109 L C 2.210 179.129 176.870 0.082 0.000 1.073 109 L CA 1.668 56.465 54.840 -0.071 0.000 0.748 109 L CB -1.331 40.691 42.059 -0.061 0.000 0.891 109 L HN 0.182 nan 8.230 nan 0.000 0.431 110 F N -0.373 119.553 119.950 -0.039 0.000 2.087 110 F HA -0.338 4.189 4.527 -0.000 0.000 0.299 110 F C 1.966 177.648 175.800 -0.196 0.000 1.100 110 F CA 2.097 60.005 58.000 -0.153 0.000 1.226 110 F CB -0.451 38.385 39.000 -0.273 0.000 0.983 110 F HN 0.133 nan 8.300 nan 0.000 0.479 111 F N -1.831 118.234 119.950 0.192 0.000 2.512 111 F HA -0.065 4.461 4.527 -0.000 0.000 0.296 111 F C 1.925 177.826 175.800 0.169 0.000 1.110 111 F CA 0.484 58.559 58.000 0.124 0.000 1.446 111 F CB -0.876 38.164 39.000 0.068 0.000 1.092 111 F HN -0.052 nan 8.300 nan 0.000 0.554 112 Y N 0.241 120.633 120.300 0.153 0.000 2.128 112 Y HA -0.243 4.307 4.550 -0.000 0.000 0.284 112 Y C 2.538 178.447 175.900 0.015 0.000 1.154 112 Y CA 0.940 59.106 58.100 0.110 0.000 1.149 112 Y CB -1.237 37.296 38.460 0.121 0.000 0.976 112 Y HN 0.020 nan 8.280 nan 0.000 0.505 113 A N -0.320 122.560 122.820 0.100 0.000 1.902 113 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 113 A C 2.230 179.750 177.584 -0.105 0.000 1.181 113 A CA 1.838 53.846 52.037 -0.047 0.000 0.623 113 A CB -0.770 18.137 19.000 -0.155 0.000 0.818 113 A HN 0.535 nan 8.150 nan 0.000 0.443 114 E N -0.531 119.558 120.200 -0.185 0.000 2.072 114 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 114 E C 1.981 178.591 176.600 0.016 0.000 0.985 114 E CA 1.017 57.341 56.400 -0.126 0.000 0.801 114 E CB -0.444 29.168 29.700 -0.146 0.000 0.750 114 E HN 0.492 nan 8.360 nan 0.000 0.452 115 G N 0.309 109.155 108.800 0.077 0.000 2.471 115 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.219 115 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.219 115 G C 1.460 176.374 174.900 0.023 0.000 1.125 115 G CA 0.544 45.685 45.100 0.069 0.000 0.775 115 G HN 0.372 nan 8.290 nan 0.000 0.548 116 A N -0.191 122.636 122.820 0.012 0.000 2.248 116 A HA 0.569 4.889 4.320 -0.000 0.000 0.210 116 A C 2.049 179.631 177.584 -0.003 0.000 1.174 116 A CA 1.837 53.875 52.037 0.002 0.000 0.750 116 A CB -0.195 18.808 19.000 0.005 0.000 0.780 116 A HN 0.778 nan 8.150 nan 0.000 0.478 117 A N -2.136 120.683 122.820 -0.001 0.000 1.757 117 A HA 0.575 4.895 4.320 -0.000 0.000 0.205 117 A C 0.786 178.375 177.584 0.008 0.000 1.791 117 A CA 0.985 53.020 52.037 -0.004 0.000 1.282 117 A CB 0.163 19.152 19.000 -0.019 0.000 1.297 117 A HN 0.691 nan 8.150 nan 0.000 0.422 118 E N 0.454 120.669 120.200 0.025 0.000 2.171 118 E HA 0.566 4.916 4.350 -0.000 0.000 0.271 118 E C 0.225 176.857 176.600 0.054 0.000 0.916 118 E CA -0.106 56.318 56.400 0.040 0.000 0.774 118 E CB 1.276 31.009 29.700 0.056 0.000 1.128 118 E HN 0.315 nan 8.360 nan 0.000 0.403 119 E N 1.396 121.621 120.200 0.043 0.000 2.110 119 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 119 E C 2.001 178.633 176.600 0.053 0.000 0.988 119 E CA 2.323 58.748 56.400 0.041 0.000 0.804 119 E CB -0.197 29.521 29.700 0.029 0.000 0.745 119 E HN 0.654 nan 8.360 nan 0.000 0.458 120 T N -0.951 113.643 114.554 0.067 0.000 2.674 120 T HA -0.136 4.214 4.350 -0.000 0.000 0.265 120 T C 1.703 176.449 174.700 0.077 0.000 1.039 120 T CA 2.051 64.195 62.100 0.073 0.000 1.150 120 T CB -0.475 68.449 68.868 0.093 0.000 0.864 120 T HN 0.315 nan 8.240 nan 0.000 0.427 121 A N 1.118 124.016 122.820 0.129 0.000 1.930 121 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 121 A C 2.387 180.032 177.584 0.102 0.000 1.175 121 A CA 1.553 53.681 52.037 0.150 0.000 0.627 121 A CB -0.621 18.610 19.000 0.386 0.000 0.815 121 A HN 0.505 nan 8.150 nan 0.000 0.443 122 R N -0.582 119.969 120.500 0.085 0.000 2.105 122 R HA -0.148 4.192 4.340 -0.000 0.000 0.239 122 R C 2.181 178.510 176.300 0.049 0.000 1.135 122 R CA 1.511 57.641 56.100 0.051 0.000 0.967 122 R CB -0.548 29.772 30.300 0.033 0.000 0.861 122 R HN 0.504 nan 8.270 nan 0.000 0.442 123 G N 0.150 108.981 108.800 0.051 0.000 2.448 123 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 123 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 123 G C 1.146 176.089 174.900 0.072 0.000 1.135 123 G CA 0.110 45.243 45.100 0.054 0.000 0.784 123 G HN 0.296 nan 8.290 nan 0.000 0.543 124 E N 0.429 120.663 120.200 0.057 0.000 2.072 124 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 124 E C 2.594 179.300 176.600 0.176 0.000 0.982 124 E CA 0.439 56.877 56.400 0.063 0.000 0.803 124 E CB -0.072 29.586 29.700 -0.070 0.000 0.755 124 E HN 0.295 nan 8.360 nan 0.000 0.453 125 I N 1.358 122.027 120.570 0.165 0.000 2.179 125 I HA -0.198 3.972 4.170 -0.000 0.000 0.242 125 I C 2.534 178.814 176.117 0.271 0.000 1.088 125 I CA 1.002 62.467 61.300 0.276 0.000 1.357 125 I CB -1.635 36.421 38.000 0.093 0.000 1.051 125 I HN -0.064 nan 8.210 nan 0.000 0.409 126 A N 0.955 123.865 122.820 0.151 0.000 1.908 126 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 126 A C 2.581 180.262 177.584 0.162 0.000 1.181 126 A CA 2.283 54.394 52.037 0.124 0.000 0.627 126 A CB -0.875 18.166 19.000 0.068 0.000 0.818 126 A HN 0.424 nan 8.150 nan 0.000 0.445 127 A N -1.236 121.692 122.820 0.180 0.000 1.877 127 A HA -0.061 4.258 4.320 -0.000 0.000 0.216 127 A C 2.069 179.800 177.584 0.245 0.000 1.186 127 A CA 1.621 53.765 52.037 0.177 0.000 0.620 127 A CB -0.783 18.312 19.000 0.159 0.000 0.822 127 A HN 0.683 nan 8.150 nan 0.000 0.443 128 F N 0.603 120.685 119.950 0.219 0.000 2.091 128 F HA -0.198 4.329 4.527 -0.000 0.000 0.299 128 F C 1.962 177.940 175.800 0.297 0.000 1.103 128 F CA 1.983 60.151 58.000 0.280 0.000 1.228 128 F CB -0.220 39.021 39.000 0.402 0.000 0.984 128 F HN 0.148 nan 8.300 nan 0.000 0.477 129 L N -0.419 121.044 121.223 0.399 0.000 2.093 129 L HA -0.165 4.174 4.340 -0.000 0.000 0.208 129 L C 2.749 179.665 176.870 0.076 0.000 1.085 129 L CA 1.053 56.048 54.840 0.258 0.000 0.755 129 L CB -1.115 41.062 42.059 0.197 0.000 0.904 129 L HN 0.246 nan 8.230 nan 0.000 0.435 130 A N -0.076 122.787 122.820 0.071 0.000 1.930 130 A HA -0.212 4.107 4.320 -0.000 0.000 0.217 130 A C 2.436 180.020 177.584 -0.000 0.000 1.175 130 A CA 1.427 53.474 52.037 0.017 0.000 0.627 130 A CB -0.496 18.522 19.000 0.030 0.000 0.815 130 A HN 0.321 nan 8.150 nan 0.000 0.443 131 R N -1.695 118.816 120.500 0.019 0.000 2.075 131 R HA -0.187 4.152 4.340 -0.000 0.000 0.232 131 R C 2.030 178.286 176.300 -0.073 0.000 1.126 131 R CA 1.752 57.849 56.100 -0.005 0.000 0.963 131 R CB -0.387 29.939 30.300 0.044 0.000 0.858 131 R HN 0.706 nan 8.270 nan 0.000 0.435 132 W N 1.900 123.004 121.300 -0.327 0.000 2.379 132 W HA -0.099 4.561 4.660 0.000 0.000 0.307 132 W C 1.743 178.075 176.519 -0.312 0.000 1.200 132 W CA 1.227 58.322 57.345 -0.417 0.000 1.297 132 W CB -0.491 28.761 29.460 -0.347 0.000 1.140 132 W HN 0.005 nan 8.180 nan 0.000 0.507 133 R N -0.410 119.998 120.500 -0.154 0.000 2.120 133 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 133 R C 2.494 178.709 176.300 -0.142 0.000 1.123 133 R CA 1.452 57.420 56.100 -0.220 0.000 0.975 133 R CB -1.160 29.021 30.300 -0.197 0.000 0.866 133 R HN 0.322 nan 8.270 nan 0.000 0.446 134 G N 0.837 109.569 108.800 -0.113 0.000 2.421 134 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 134 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 134 G C 1.523 176.352 174.900 -0.119 0.000 1.171 134 G CA 1.167 46.209 45.100 -0.096 0.000 0.775 134 G HN 0.311 nan 8.290 nan 0.000 0.543 135 V N -1.161 118.639 119.914 -0.191 0.000 2.453 135 V HA -0.070 4.050 4.120 -0.000 0.000 0.247 135 V C 2.688 178.698 176.094 -0.141 0.000 1.048 135 V CA 1.481 63.651 62.300 -0.217 0.000 1.049 135 V CB -0.762 30.789 31.823 -0.453 0.000 0.672 135 V HN 0.134 nan 8.190 nan 0.000 0.457 136 V N 0.722 120.568 119.914 -0.113 0.000 2.295 136 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 136 V C 2.921 178.974 176.094 -0.068 0.000 1.049 136 V CA 2.781 65.043 62.300 -0.064 0.000 1.024 136 V CB -0.939 30.840 31.823 -0.073 0.000 0.648 136 V HN 0.598 nan 8.190 nan 0.000 0.447 137 R N -0.067 120.383 120.500 -0.083 0.000 2.081 137 R HA -0.235 4.105 4.340 -0.000 0.000 0.235 137 R C 2.389 178.659 176.300 -0.050 0.000 1.131 137 R CA 2.090 58.151 56.100 -0.066 0.000 0.960 137 R CB -0.314 29.945 30.300 -0.068 0.000 0.856 137 R HN 0.697 nan 8.270 nan 0.000 0.436 138 E N -0.245 119.923 120.200 -0.053 0.000 2.097 138 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 138 E C 1.661 178.242 176.600 -0.031 0.000 1.000 138 E CA 1.797 58.173 56.400 -0.040 0.000 0.804 138 E CB 0.000 29.674 29.700 -0.044 0.000 0.740 138 E HN 0.271 nan 8.360 nan 0.000 0.454 139 S N -0.467 115.214 115.700 -0.032 0.000 2.395 139 S HA -0.073 4.397 4.470 -0.000 0.000 0.225 139 S C 1.955 176.545 174.600 -0.017 0.000 1.027 139 S CA 0.714 58.903 58.200 -0.020 0.000 0.965 139 S CB 0.086 63.276 63.200 -0.015 0.000 0.812 139 S HN 0.142 nan 8.310 nan 0.000 0.482 140 V N 2.269 122.169 119.914 -0.023 0.000 2.287 140 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 140 V C 2.556 178.639 176.094 -0.020 0.000 1.053 140 V CA 1.960 64.247 62.300 -0.022 0.000 1.027 140 V CB -0.942 30.862 31.823 -0.031 0.000 0.646 140 V HN 0.572 nan 8.190 nan 0.000 0.447 141 V N -0.470 119.430 119.914 -0.023 0.000 2.343 141 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 141 V C 2.488 178.574 176.094 -0.014 0.000 1.051 141 V CA 1.988 64.277 62.300 -0.019 0.000 1.036 141 V CB -1.386 30.424 31.823 -0.021 0.000 0.654 141 V HN 0.392 nan 8.190 nan 0.000 0.451 142 A N 0.918 123.729 122.820 -0.014 0.000 1.917 142 A HA -0.058 4.262 4.320 -0.000 0.000 0.219 142 A C 2.552 180.132 177.584 -0.008 0.000 1.182 142 A CA 2.940 54.971 52.037 -0.010 0.000 0.633 142 A CB -1.263 17.731 19.000 -0.009 0.000 0.819 142 A HN 1.084 nan 8.150 nan 0.000 0.448 143 A N -0.857 121.959 122.820 -0.008 0.000 1.902 143 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 143 A C 2.117 179.697 177.584 -0.006 0.000 1.181 143 A CA 1.677 53.710 52.037 -0.006 0.000 0.623 143 A CB -0.626 18.371 19.000 -0.005 0.000 0.818 143 A HN 0.663 nan 8.150 nan 0.000 0.443 144 Q N -0.785 119.009 119.800 -0.008 0.000 2.135 144 Q HA -0.184 4.155 4.340 -0.000 0.000 0.204 144 Q C 2.286 178.282 176.000 -0.007 0.000 0.981 144 Q CA 1.642 57.440 55.803 -0.008 0.000 0.856 144 Q CB -0.185 28.547 28.738 -0.011 0.000 0.902 144 Q HN 0.616 nan 8.270 nan 0.000 0.425 145 R N 0.457 120.953 120.500 -0.007 0.000 2.148 145 R HA -0.089 4.250 4.340 -0.000 0.000 0.227 145 R C 1.608 177.905 176.300 -0.005 0.000 1.103 145 R CA 0.897 56.993 56.100 -0.006 0.000 0.983 145 R CB 0.105 30.401 30.300 -0.007 0.000 0.874 145 R HN 0.301 nan 8.270 nan 0.000 0.451 146 E N -0.924 119.274 120.200 -0.004 0.000 2.478 146 E HA 0.034 4.384 4.350 -0.000 0.000 0.194 146 E C 0.750 177.349 176.600 -0.003 0.000 1.045 146 E CA 0.409 56.808 56.400 -0.003 0.000 0.868 146 E CB 0.586 30.284 29.700 -0.002 0.000 0.885 146 E HN 0.513 nan 8.360 nan 0.000 0.505 147 G N 1.306 110.104 108.800 -0.003 0.000 2.157 147 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.248 147 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.248 147 G C 1.137 176.036 174.900 -0.003 0.000 0.979 147 G CA 0.808 45.907 45.100 -0.003 0.000 0.650 147 G HN 0.404 nan 8.290 nan 0.000 0.529 148 T N -2.598 111.955 114.554 -0.002 0.000 3.067 148 T HA 0.519 4.868 4.350 -0.000 0.000 0.257 148 T C 0.806 175.505 174.700 -0.002 0.000 1.105 148 T CA 0.850 62.949 62.100 -0.002 0.000 1.104 148 T CB 0.783 69.651 68.868 -0.000 0.000 0.925 148 T HN 0.703 nan 8.240 nan 0.000 0.498 149 V N 1.880 121.792 119.914 -0.004 0.000 2.628 149 V HA 0.553 4.673 4.120 -0.000 0.000 0.306 149 V C 0.289 176.379 176.094 -0.006 0.000 1.045 149 V CA -1.174 61.123 62.300 -0.005 0.000 0.905 149 V CB 1.763 33.582 31.823 -0.007 0.000 0.997 149 V HN 0.462 nan 8.190 nan 0.000 0.436 150 S N 2.551 118.247 115.700 -0.006 0.000 2.575 150 S HA -0.063 4.406 4.470 -0.000 0.000 0.295 150 S C 1.657 176.253 174.600 -0.008 0.000 1.267 150 S CA 0.706 58.903 58.200 -0.006 0.000 1.074 150 S CB 0.744 63.940 63.200 -0.006 0.000 0.829 150 S HN 1.164 nan 8.310 nan 0.000 0.497 151 T N 2.302 116.852 114.554 -0.007 0.000 2.929 151 T HA -0.163 4.187 4.350 -0.000 0.000 0.271 151 T C 1.052 175.747 174.700 -0.008 0.000 1.085 151 T CA 1.705 63.800 62.100 -0.008 0.000 1.125 151 T CB -0.564 68.300 68.868 -0.007 0.000 0.874 151 T HN 0.861 nan 8.240 nan 0.000 0.494 152 D N 0.273 120.668 120.400 -0.008 0.000 2.340 152 D HA 0.124 4.763 4.640 -0.000 0.000 0.220 152 D C 0.435 176.729 176.300 -0.010 0.000 1.039 152 D CA -0.088 53.907 54.000 -0.008 0.000 0.866 152 D CB -0.524 40.272 40.800 -0.007 0.000 0.913 152 D HN 0.445 nan 8.370 nan 0.000 0.523 153 L N 0.357 121.573 121.223 -0.011 0.000 2.343 153 L HA 0.289 4.629 4.340 -0.000 0.000 0.275 153 L C 0.343 177.203 176.870 -0.016 0.000 1.056 153 L CA -0.908 53.924 54.840 -0.014 0.000 0.804 153 L CB 1.572 43.622 42.059 -0.014 0.000 1.203 153 L HN -0.001 nan 8.230 nan 0.000 0.440 154 D N 1.598 121.986 120.400 -0.019 0.000 2.316 154 D HA 0.183 4.823 4.640 -0.000 0.000 0.245 154 D C 0.680 176.964 176.300 -0.027 0.000 1.171 154 D CA -0.079 53.908 54.000 -0.022 0.000 0.856 154 D CB 2.062 42.849 40.800 -0.022 0.000 1.090 154 D HN 0.676 nan 8.370 nan 0.000 0.476 155 A N 4.673 127.476 122.820 -0.027 0.000 1.948 155 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 155 A C 1.679 179.237 177.584 -0.043 0.000 1.177 155 A CA 1.395 53.412 52.037 -0.033 0.000 0.636 155 A CB -0.097 18.885 19.000 -0.031 0.000 0.815 155 A HN 0.645 nan 8.150 nan 0.000 0.449 156 D N -0.160 120.215 120.400 -0.042 0.000 2.144 156 D HA -0.008 4.631 4.640 -0.000 0.000 0.200 156 D C 2.267 178.534 176.300 -0.056 0.000 0.978 156 D CA 1.398 55.367 54.000 -0.052 0.000 0.833 156 D CB -0.384 40.389 40.800 -0.044 0.000 0.961 156 D HN 0.438 nan 8.370 nan 0.000 0.470 157 A N 0.816 123.609 122.820 -0.045 0.000 1.873 157 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 157 A C 2.559 180.112 177.584 -0.051 0.000 1.186 157 A CA 1.070 53.080 52.037 -0.045 0.000 0.616 157 A CB -0.785 18.195 19.000 -0.033 0.000 0.823 157 A HN 0.119 nan 8.150 nan 0.000 0.442 158 V N -0.091 119.795 119.914 -0.046 0.000 2.287 158 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 158 V C 2.770 178.823 176.094 -0.068 0.000 1.053 158 V CA 2.588 64.860 62.300 -0.046 0.000 1.027 158 V CB -1.301 30.500 31.823 -0.036 0.000 0.646 158 V HN 0.622 nan 8.190 nan 0.000 0.447 159 T N -0.193 114.312 114.554 -0.082 0.000 2.708 159 T HA -0.172 4.178 4.350 -0.000 0.000 0.266 159 T C 1.957 176.555 174.700 -0.170 0.000 1.037 159 T CA 1.688 63.714 62.100 -0.123 0.000 1.146 159 T CB -0.288 68.508 68.868 -0.119 0.000 0.865 159 T HN 0.268 nan 8.240 nan 0.000 0.435 160 V N 1.663 121.493 119.914 -0.140 0.000 2.332 160 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 160 V C 2.843 178.852 176.094 -0.141 0.000 1.055 160 V CA 1.878 64.089 62.300 -0.148 0.000 1.038 160 V CB -1.169 30.595 31.823 -0.098 0.000 0.651 160 V HN 0.551 nan 8.190 nan 0.000 0.450 161 A N -0.436 122.325 122.820 -0.100 0.000 1.873 161 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 161 A C 2.143 179.680 177.584 -0.078 0.000 1.186 161 A CA 1.980 53.974 52.037 -0.072 0.000 0.616 161 A CB -0.572 18.400 19.000 -0.046 0.000 0.823 161 A HN 0.449 nan 8.150 nan 0.000 0.442 162 L N -0.027 121.143 121.223 -0.088 0.000 2.017 162 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 162 L C 2.359 179.160 176.870 -0.114 0.000 1.073 162 L CA 1.931 56.732 54.840 -0.065 0.000 0.745 162 L CB -0.557 41.476 42.059 -0.045 0.000 0.894 162 L HN 0.139 nan 8.230 nan 0.000 0.432 163 V N 0.105 119.837 119.914 -0.305 0.000 2.343 163 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 163 V C 2.784 178.641 176.094 -0.395 0.000 1.051 163 V CA 1.624 63.518 62.300 -0.676 0.000 1.036 163 V CB -1.267 29.880 31.823 -1.127 0.000 0.654 163 V HN 0.623 nan 8.190 nan 0.000 0.451 164 A N -0.250 122.439 122.820 -0.217 0.000 1.898 164 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 164 A C 2.142 179.727 177.584 0.002 0.000 1.181 164 A CA 1.932 53.921 52.037 -0.079 0.000 0.620 164 A CB -0.548 18.418 19.000 -0.057 0.000 0.819 164 A HN 0.449 nan 8.150 nan 0.000 0.442 165 L N -0.055 121.168 121.223 -0.000 0.000 2.017 165 L HA -0.124 4.215 4.340 -0.000 0.000 0.208 165 L C 2.409 179.333 176.870 0.089 0.000 1.073 165 L CA 2.927 57.790 54.840 0.039 0.000 0.745 165 L CB -1.186 40.889 42.059 0.027 0.000 0.894 165 L HN 0.363 nan 8.230 nan 0.000 0.432 166 T N -0.889 113.743 114.554 0.131 0.000 2.746 166 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 166 T C 1.569 176.439 174.700 0.285 0.000 1.039 166 T CA 1.562 63.806 62.100 0.239 0.000 1.142 166 T CB -0.383 68.745 68.868 0.433 0.000 0.866 166 T HN 0.424 nan 8.240 nan 0.000 0.444 167 D N 0.706 121.308 120.400 0.337 0.000 2.123 167 D HA 0.004 4.644 4.640 -0.000 0.000 0.200 167 D C 2.372 178.782 176.300 0.184 0.000 0.976 167 D CA 1.203 55.414 54.000 0.351 0.000 0.831 167 D CB -0.684 40.356 40.800 0.399 0.000 0.974 167 D HN 0.380 nan 8.370 nan 0.000 0.469 168 G N 0.391 109.273 108.800 0.136 0.000 2.440 168 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.218 168 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.218 168 G C 1.795 176.739 174.900 0.073 0.000 1.154 168 G CA 0.665 45.821 45.100 0.092 0.000 0.767 168 G HN 0.334 nan 8.290 nan 0.000 0.552 169 L N 0.551 121.822 121.223 0.080 0.000 2.027 169 L HA 0.009 4.348 4.340 -0.000 0.000 0.206 169 L C 3.418 180.320 176.870 0.054 0.000 1.074 169 L CA 1.008 55.885 54.840 0.062 0.000 0.745 169 L CB -0.397 41.701 42.059 0.065 0.000 0.898 169 L HN 0.291 nan 8.230 nan 0.000 0.433 170 A N 0.134 122.995 122.820 0.068 0.000 1.902 170 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 170 A C 2.237 179.830 177.584 0.015 0.000 1.181 170 A CA 1.518 53.578 52.037 0.039 0.000 0.623 170 A CB -0.724 18.302 19.000 0.043 0.000 0.818 170 A HN 0.363 nan 8.150 nan 0.000 0.443 171 L N -1.084 120.148 121.223 0.015 0.000 2.056 171 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 171 L C 2.878 179.749 176.870 0.002 0.000 1.078 171 L CA 1.415 56.247 54.840 -0.014 0.000 0.749 171 L CB -0.630 41.410 42.059 -0.031 0.000 0.901 171 L HN 0.467 nan 8.230 nan 0.000 0.433 172 Q N -0.054 119.758 119.800 0.019 0.000 2.079 172 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 172 Q C 2.498 178.506 176.000 0.014 0.000 0.974 172 Q CA 1.414 57.229 55.803 0.019 0.000 0.840 172 Q CB -0.276 28.477 28.738 0.025 0.000 0.898 172 Q HN 0.545 nan 8.270 nan 0.000 0.430 173 A N 1.845 124.674 122.820 0.015 0.000 1.958 173 A HA -0.213 4.107 4.320 -0.000 0.000 0.221 173 A C 2.071 179.659 177.584 0.006 0.000 1.178 173 A CA 1.707 53.750 52.037 0.011 0.000 0.642 173 A CB -1.001 18.006 19.000 0.012 0.000 0.816 173 A HN 0.591 nan 8.150 nan 0.000 0.453 174 I N -3.833 116.738 120.570 0.002 0.000 3.291 174 I HA 0.077 4.247 4.170 -0.000 0.000 0.279 174 I C 1.222 177.340 176.117 0.002 0.000 1.294 174 I CA 0.967 62.267 61.300 0.000 0.000 1.428 174 I CB -0.122 37.876 38.000 -0.003 0.000 1.070 174 I HN 0.195 nan 8.210 nan 0.000 0.478 175 L N -0.085 121.140 121.223 0.004 0.000 2.920 175 L HA 0.406 4.746 4.340 -0.000 0.000 0.257 175 L C -0.101 176.773 176.870 0.006 0.000 1.150 175 L CA 0.027 54.870 54.840 0.005 0.000 0.959 175 L CB 0.304 42.367 42.059 0.006 0.000 1.321 175 L HN 0.116 nan 8.230 nan 0.000 0.555 176 D N 0.969 121.373 120.400 0.007 0.000 2.473 176 D HA 0.222 4.862 4.640 -0.000 0.000 0.253 176 D C -1.990 174.315 176.300 0.008 0.000 1.233 176 D CA -1.693 52.312 54.000 0.008 0.000 0.908 176 D CB 2.487 43.293 40.800 0.010 0.000 1.170 176 D HN -0.197 nan 8.370 nan 0.000 0.558 177 P HA -0.109 nan 4.420 nan 0.000 0.221 177 P C 1.429 178.733 177.300 0.007 0.000 1.150 177 P CA 0.265 63.368 63.100 0.005 0.000 0.800 177 P CB 0.701 32.404 31.700 0.004 0.000 0.787 178 V N -0.064 119.855 119.914 0.007 0.000 2.453 178 V HA -0.062 4.057 4.120 -0.000 0.000 0.247 178 V C 1.449 177.549 176.094 0.010 0.000 1.048 178 V CA 0.958 63.263 62.300 0.008 0.000 1.049 178 V CB -0.353 31.475 31.823 0.008 0.000 0.672 178 V HN -0.173 nan 8.190 nan 0.000 0.457 182 A N 2.198 125.025 122.820 0.011 0.000 1.917 182 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 182 A C 2.029 179.622 177.584 0.016 0.000 1.182 182 A CA 2.078 54.123 52.037 0.013 0.000 0.633 182 A CB -0.895 18.115 19.000 0.015 0.000 0.819 182 A HN 0.553 nan 8.150 nan 0.000 0.448 183 I N -1.954 118.626 120.570 0.017 0.000 2.928 183 I HA -0.025 4.144 4.170 -0.000 0.000 0.266 183 I C 1.891 178.017 176.117 0.015 0.000 1.234 183 I CA 1.465 62.776 61.300 0.019 0.000 1.483 183 I CB -0.161 37.853 38.000 0.023 0.000 1.097 183 I HN 0.258 nan 8.210 nan 0.000 0.455 184 S N 1.289 116.996 115.700 0.011 0.000 2.558 184 S HA 0.400 4.870 4.470 -0.000 0.000 0.217 184 S C 1.242 175.847 174.600 0.008 0.000 0.975 184 S CA -0.056 58.149 58.200 0.008 0.000 0.912 184 S CB -0.470 62.733 63.200 0.005 0.000 0.776 184 S HN 0.497 nan 8.310 nan 0.000 0.526 185 A N 2.677 125.503 122.820 0.010 0.000 2.498 185 A HA 0.221 4.541 4.320 -0.000 0.000 0.239 185 A C 1.382 178.973 177.584 0.010 0.000 1.068 185 A CA 0.105 52.148 52.037 0.010 0.000 0.766 185 A CB 0.066 19.072 19.000 0.011 0.000 1.003 185 A HN 0.654 nan 8.150 nan 0.000 0.497 186 E N 1.515 121.720 120.200 0.009 0.000 2.265 186 E HA -0.233 4.116 4.350 -0.000 0.000 0.196 186 E C 0.291 176.898 176.600 0.011 0.000 0.996 186 E CA 1.395 57.800 56.400 0.009 0.000 0.832 186 E CB -0.153 29.551 29.700 0.007 0.000 0.756 186 E HN 0.762 nan 8.360 nan 0.000 0.491 187 D N 0.542 120.949 120.400 0.012 0.000 2.363 187 D HA 0.165 4.804 4.640 -0.000 0.000 0.214 187 D C 1.590 177.901 176.300 0.018 0.000 1.093 187 D CA 0.494 54.502 54.000 0.014 0.000 0.837 187 D CB 0.391 41.198 40.800 0.012 0.000 0.948 187 D HN 0.217 nan 8.370 nan 0.000 0.507 188 A N 1.249 124.081 122.820 0.019 0.000 1.883 188 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 188 A C 2.423 180.026 177.584 0.031 0.000 1.186 188 A CA 2.273 54.325 52.037 0.024 0.000 0.624 188 A CB -0.898 18.116 19.000 0.024 0.000 0.822 188 A HN 0.369 nan 8.150 nan 0.000 0.444 189 A N -0.335 122.504 122.820 0.032 0.000 1.898 189 A HA 0.209 4.529 4.320 -0.000 0.000 0.216 189 A C 2.527 180.134 177.584 0.038 0.000 1.181 189 A CA 2.008 54.070 52.037 0.042 0.000 0.620 189 A CB -1.099 17.927 19.000 0.043 0.000 0.819 189 A HN 1.140 nan 8.150 nan 0.000 0.442 190 A N 0.086 122.923 122.820 0.029 0.000 1.917 190 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 190 A C 2.253 179.850 177.584 0.023 0.000 1.182 190 A CA 1.859 53.911 52.037 0.024 0.000 0.633 190 A CB -0.521 18.490 19.000 0.018 0.000 0.819 190 A HN 0.575 nan 8.150 nan 0.000 0.448 191 R N -1.259 119.254 120.500 0.023 0.000 2.092 191 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 191 R C 2.263 178.577 176.300 0.024 0.000 1.119 191 R CA 1.377 57.490 56.100 0.021 0.000 0.970 191 R CB -0.708 29.604 30.300 0.020 0.000 0.864 191 R HN 0.634 nan 8.270 nan 0.000 0.440 192 C N -0.032 119.287 119.300 0.032 0.000 2.432 192 C HA -0.061 4.399 4.460 -0.000 0.000 0.277 192 C C 2.697 177.706 174.990 0.032 0.000 1.249 192 C CA 0.426 59.466 59.018 0.037 0.000 1.725 192 C CB -0.629 27.145 27.740 0.056 0.000 2.028 192 C HN 0.278 nan 8.230 nan 0.000 0.477 193 V N 1.386 121.320 119.914 0.033 0.000 2.287 193 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 193 V C 2.129 178.232 176.094 0.015 0.000 1.053 193 V CA 2.328 64.643 62.300 0.026 0.000 1.027 193 V CB -0.757 31.083 31.823 0.029 0.000 0.646 193 V HN 0.473 nan 8.190 nan 0.000 0.447 194 D N 0.288 120.697 120.400 0.015 0.000 2.144 194 D HA -0.122 4.518 4.640 -0.000 0.000 0.199 194 D C 2.204 178.509 176.300 0.008 0.000 0.984 194 D CA 1.625 55.630 54.000 0.010 0.000 0.834 194 D CB -0.326 40.480 40.800 0.010 0.000 0.955 194 D HN 0.452 nan 8.370 nan 0.000 0.465 195 A N 1.038 123.864 122.820 0.010 0.000 1.877 195 A HA -0.029 4.290 4.320 -0.000 0.000 0.216 195 A C 2.327 179.912 177.584 0.002 0.000 1.186 195 A CA 2.242 54.283 52.037 0.007 0.000 0.620 195 A CB -0.772 18.235 19.000 0.010 0.000 0.822 195 A HN 0.234 nan 8.150 nan 0.000 0.443 196 A N -0.166 122.655 122.820 0.001 0.000 1.930 196 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 196 A C 2.061 179.639 177.584 -0.010 0.000 1.175 196 A CA 1.928 53.961 52.037 -0.007 0.000 0.627 196 A CB -1.058 17.936 19.000 -0.010 0.000 0.815 196 A HN 1.208 nan 8.150 nan 0.000 0.443 197 V N -3.863 116.048 119.914 -0.005 0.000 3.646 197 V HA 0.161 4.281 4.120 -0.000 0.000 0.277 197 V C 0.565 176.656 176.094 -0.005 0.000 1.274 197 V CA 0.226 62.522 62.300 -0.007 0.000 1.164 197 V CB -1.115 30.705 31.823 -0.004 0.000 0.926 197 V HN 0.529 nan 8.190 nan 0.000 0.442 198 R N 0.039 120.536 120.500 -0.004 0.000 3.405 198 R HA -0.232 4.108 4.340 -0.000 0.000 0.258 198 R C 0.845 177.144 176.300 -0.002 0.000 1.030 198 R CA 1.090 57.188 56.100 -0.003 0.000 0.691 198 R CB -2.117 28.180 30.300 -0.005 0.000 1.093 198 R HN 0.852 nan 8.270 nan 0.000 0.448 199 R N 0.000 120.500 120.500 0.000 0.000 2.786 199 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 199 R CA 0.000 56.100 56.100 0.001 0.000 0.921 199 R CB 0.000 30.302 30.300 0.003 0.000 0.687 199 R HN 0.000 nan 8.270 nan 0.000 0.535