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 1l3b_1_A DATA FIRST_RESID 2 DATA SEQUENCE IPDDEFIKNP SVPGPTAXEV RCLIXCLAEP GKNDVAVDVG CGTGGVTLEL DATA SEQUENCE AGRVRRVYAI DRNPEAISTT EXNLQRHGLG DNVTLXEGDA PEALCKIPDI DATA SEQUENCE DIAVVGGSGG ELQEILRIIK DKLKPGGRII VTAILLETKF EAXECLRDLG DATA SEQUENCE FDVNITELNI ARGRALDRGT XXVSRNPVAL IYTGV 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.160 176.117 0.071 0.000 1.063 2 I CA 0.000 61.228 61.300 -0.120 0.000 1.566 2 I CB 0.000 37.729 38.000 -0.452 0.000 1.214 3 P HA 0.238 nan 4.420 nan 0.000 0.272 3 P C 0.031 177.457 177.300 0.210 0.000 1.223 3 P CA -0.049 63.114 63.100 0.104 0.000 0.784 3 P CB 1.143 32.876 31.700 0.055 0.000 0.923 4 D N 0.791 121.297 120.400 0.177 0.000 2.149 4 D HA -0.216 4.424 4.640 0.000 0.000 0.194 4 D C 1.261 177.690 176.300 0.215 0.000 1.001 4 D CA 1.867 55.978 54.000 0.185 0.000 0.849 4 D CB -0.465 40.375 40.800 0.066 0.000 0.939 4 D HN 0.575 nan 8.370 nan 0.000 0.449 5 D N 0.071 120.554 120.400 0.138 0.000 2.378 5 D HA -0.118 4.522 4.640 0.000 0.000 0.227 5 D C 1.059 177.425 176.300 0.111 0.000 1.012 5 D CA 0.427 54.492 54.000 0.108 0.000 0.905 5 D CB -0.461 40.378 40.800 0.064 0.000 0.895 5 D HN 0.273 nan 8.370 nan 0.000 0.532 6 E N -1.285 118.993 120.200 0.130 0.000 2.465 6 E HA 0.146 4.496 4.350 0.000 0.000 0.195 6 E C -0.625 175.986 176.600 0.017 0.000 1.028 6 E CA -0.399 56.031 56.400 0.051 0.000 0.899 6 E CB 0.194 29.890 29.700 -0.006 0.000 1.032 6 E HN 0.112 nan 8.360 nan 0.000 0.468 7 F N 0.550 120.538 119.950 0.064 0.000 2.421 7 F HA 0.366 4.893 4.527 0.000 0.000 0.337 7 F C 0.459 176.287 175.800 0.046 0.000 1.105 7 F CA -0.781 57.260 58.000 0.069 0.000 1.049 7 F CB 0.973 39.997 39.000 0.040 0.000 1.139 7 F HN -0.146 nan 8.300 nan 0.000 0.479 8 I N 4.163 124.867 120.570 0.223 0.000 2.517 8 I HA 0.080 4.250 4.170 0.000 0.000 0.285 8 I C 0.176 176.377 176.117 0.141 0.000 1.106 8 I CA 0.159 61.537 61.300 0.130 0.000 1.402 8 I CB 0.551 38.603 38.000 0.085 0.000 1.399 8 I HN 0.578 nan 8.210 nan 0.000 0.535 9 K N 4.829 125.287 120.400 0.097 0.000 2.267 9 K HA 0.432 4.752 4.320 0.000 0.000 0.236 9 K C -0.309 176.318 176.600 0.046 0.000 1.030 9 K CA -0.806 55.522 56.287 0.069 0.000 0.930 9 K CB 0.926 33.459 32.500 0.054 0.000 1.182 9 K HN 0.453 nan 8.250 nan 0.000 0.474 10 N N 0.764 119.483 118.700 0.031 0.000 2.425 10 N HA 0.174 4.914 4.740 0.000 0.000 0.289 10 N C -2.401 173.118 175.510 0.015 0.000 1.074 10 N CA -1.546 51.518 53.050 0.023 0.000 0.905 10 N CB 1.785 40.285 38.487 0.022 0.000 1.586 10 N HN 0.248 nan 8.380 nan 0.000 0.490 11 P HA -0.105 nan 4.420 nan 0.000 0.227 11 P C 0.670 177.974 177.300 0.007 0.000 1.145 11 P CA 1.065 64.171 63.100 0.009 0.000 0.769 11 P CB 0.315 32.020 31.700 0.009 0.000 0.769 12 S N -2.105 113.599 115.700 0.007 0.000 2.603 12 S HA 0.199 4.669 4.470 0.000 0.000 0.232 12 S C 0.233 174.835 174.600 0.004 0.000 1.016 12 S CA -0.400 57.803 58.200 0.005 0.000 0.976 12 S CB -0.002 63.202 63.200 0.006 0.000 0.921 12 S HN -0.123 nan 8.310 nan 0.000 0.516 13 V N 4.450 124.367 119.914 0.004 0.000 2.444 13 V HA 0.558 4.678 4.120 0.000 0.000 0.294 13 V C -2.186 173.904 176.094 -0.008 0.000 1.022 13 V CA -1.882 60.418 62.300 0.000 0.000 0.850 13 V CB 1.660 33.486 31.823 0.005 0.000 0.992 13 V HN 0.342 nan 8.190 nan 0.000 0.426 14 P HA 0.546 nan 4.420 nan 0.000 0.274 14 P C 0.248 177.523 177.300 -0.043 0.000 1.256 14 P CA 0.640 63.726 63.100 -0.023 0.000 0.795 14 P CB 1.314 33.001 31.700 -0.021 0.000 1.038 15 G N 0.293 109.059 108.800 -0.057 0.000 2.610 15 G HA2 -0.059 3.901 3.960 0.000 0.000 0.304 15 G HA3 -0.059 3.901 3.960 0.000 0.000 0.304 15 G C -3.023 171.807 174.900 -0.117 0.000 1.309 15 G CA -0.534 44.506 45.100 -0.099 0.000 0.906 15 G HN 0.685 nan 8.290 nan 0.000 0.521 16 P HA 0.392 nan 4.420 nan 0.000 0.276 16 P C 0.301 177.447 177.300 -0.257 0.000 1.244 16 P CA 0.093 62.976 63.100 -0.362 0.000 0.801 16 P CB 0.561 31.751 31.700 -0.851 0.000 1.006 17 T N 1.333 115.751 114.554 -0.226 0.000 2.933 17 T HA 0.198 4.548 4.350 0.000 0.000 0.306 17 T C 0.948 175.569 174.700 -0.131 0.000 1.045 17 T CA 0.352 62.367 62.100 -0.142 0.000 1.143 17 T CB -0.070 68.729 68.868 -0.115 0.000 1.003 17 T HN 0.587 nan 8.240 nan 0.000 0.540 21 V N 1.247 121.145 119.914 -0.026 0.000 2.346 21 V HA -0.098 4.022 4.120 0.000 0.000 0.244 21 V C 2.114 178.186 176.094 -0.037 0.000 1.037 21 V CA 1.888 64.169 62.300 -0.032 0.000 1.029 21 V CB -0.367 31.436 31.823 -0.033 0.000 0.663 21 V HN 0.142 nan 8.190 nan 0.000 0.454 22 R N -0.464 120.014 120.500 -0.037 0.000 2.105 22 R HA -0.235 4.105 4.340 0.000 0.000 0.239 22 R C 2.468 178.752 176.300 -0.027 0.000 1.135 22 R CA 1.883 57.963 56.100 -0.033 0.000 0.967 22 R CB -0.923 29.362 30.300 -0.025 0.000 0.861 22 R HN 0.650 nan 8.270 nan 0.000 0.442 23 C N 0.604 119.890 119.300 -0.024 0.000 2.436 23 C HA -0.078 4.382 4.460 0.000 0.000 0.277 23 C C 2.479 177.445 174.990 -0.040 0.000 1.241 23 C CA 0.682 59.685 59.018 -0.025 0.000 1.721 23 C CB -0.976 26.752 27.740 -0.019 0.000 2.043 23 C HN 0.493 nan 8.230 nan 0.000 0.472 24 L N 0.988 122.182 121.223 -0.048 0.000 2.201 24 L HA 0.239 4.579 4.340 0.000 0.000 0.212 24 L C 1.283 178.095 176.870 -0.097 0.000 1.105 24 L CA 1.303 56.099 54.840 -0.073 0.000 0.775 24 L CB -0.757 41.260 42.059 -0.070 0.000 0.913 24 L HN 0.397 nan 8.230 nan 0.000 0.440 28 L N 2.239 123.373 121.223 -0.149 0.000 1.976 28 L HA -0.086 4.254 4.340 0.000 0.000 0.209 28 L C 2.868 179.671 176.870 -0.111 0.000 1.071 28 L CA 2.246 56.965 54.840 -0.202 0.000 0.746 28 L CB -0.737 41.095 42.059 -0.378 0.000 0.890 28 L HN 0.503 nan 8.230 nan 0.000 0.432 29 A N -0.767 122.003 122.820 -0.084 0.000 1.940 29 A HA -0.220 4.100 4.320 0.000 0.000 0.219 29 A C 0.919 178.487 177.584 -0.027 0.000 1.176 29 A CA 1.136 53.147 52.037 -0.043 0.000 0.631 29 A CB -0.468 18.512 19.000 -0.033 0.000 0.814 29 A HN 0.582 nan 8.150 nan 0.000 0.446 30 E N -1.142 119.039 120.200 -0.032 0.000 2.393 30 E HA -0.135 4.215 4.350 0.000 0.000 0.169 30 E C -2.357 174.236 176.600 -0.010 0.000 1.591 30 E CA 0.175 56.563 56.400 -0.020 0.000 0.661 30 E CB -1.572 28.118 29.700 -0.015 0.000 1.097 30 E HN 0.474 nan 8.360 nan 0.000 0.356 31 P HA 0.142 nan 4.420 nan 0.000 0.268 31 P C 0.229 177.528 177.300 -0.001 0.000 1.205 31 P CA 0.102 63.199 63.100 -0.004 0.000 0.771 31 P CB 0.959 32.655 31.700 -0.006 0.000 0.858 32 G N 1.299 110.101 108.800 0.003 0.000 2.432 32 G HA2 0.258 4.218 3.960 0.000 0.000 0.331 32 G HA3 0.258 4.218 3.960 0.000 0.000 0.331 32 G C 0.087 174.990 174.900 0.004 0.000 1.170 32 G CA -0.625 44.477 45.100 0.004 0.000 0.943 32 G HN 0.352 nan 8.290 nan 0.000 0.483 33 K N 0.097 120.498 120.400 0.002 0.000 2.551 33 K HA 0.035 4.355 4.320 0.000 0.000 0.192 33 K C 0.543 177.145 176.600 0.004 0.000 1.027 33 K CA 0.198 56.486 56.287 0.001 0.000 1.059 33 K CB 0.117 32.616 32.500 -0.000 0.000 0.831 33 K HN 0.414 nan 8.250 nan 0.000 0.508 34 N N 0.369 119.074 118.700 0.008 0.000 2.143 34 N HA 0.014 4.754 4.740 0.000 0.000 0.222 34 N C -0.718 174.804 175.510 0.019 0.000 1.264 34 N CA -0.038 53.019 53.050 0.012 0.000 0.897 34 N CB 0.760 39.255 38.487 0.012 0.000 1.092 34 N HN 0.087 nan 8.380 nan 0.000 0.516 35 D N 1.140 121.552 120.400 0.019 0.000 2.362 35 D HA 0.150 4.790 4.640 0.000 0.000 0.242 35 D C 0.173 176.496 176.300 0.040 0.000 1.132 35 D CA 0.167 54.184 54.000 0.029 0.000 0.907 35 D CB 2.302 43.116 40.800 0.024 0.000 1.195 35 D HN -0.258 nan 8.370 nan 0.000 0.429 36 V N 1.270 121.221 119.914 0.062 0.000 2.357 36 V HA 0.579 4.699 4.120 0.000 0.000 0.284 36 V C 0.201 176.362 176.094 0.112 0.000 1.018 36 V CA -0.549 61.815 62.300 0.107 0.000 0.841 36 V CB 1.185 33.095 31.823 0.145 0.000 0.991 36 V HN 0.680 nan 8.190 nan 0.000 0.437 37 A N 4.415 127.307 122.820 0.120 0.000 2.384 37 A HA 0.943 5.263 4.320 0.000 0.000 0.312 37 A C -1.001 176.686 177.584 0.172 0.000 1.113 37 A CA -0.726 51.376 52.037 0.107 0.000 0.779 37 A CB 2.207 21.240 19.000 0.055 0.000 1.307 37 A HN 0.963 nan 8.150 nan 0.000 0.436 38 V N 0.737 120.726 119.914 0.125 0.000 2.709 38 V HA 0.657 4.777 4.120 0.000 0.000 0.308 38 V C -1.853 174.285 176.094 0.072 0.000 1.062 38 V CA -0.457 61.926 62.300 0.138 0.000 0.901 38 V CB 1.971 33.851 31.823 0.094 0.000 1.003 38 V HN 0.971 nan 8.190 nan 0.000 0.425 39 D N 4.937 125.378 120.400 0.070 0.000 2.446 39 D HA 0.350 4.990 4.640 0.000 0.000 0.251 39 D C -0.626 175.693 176.300 0.032 0.000 1.137 39 D CA -0.159 53.863 54.000 0.037 0.000 0.890 39 D CB 1.570 42.386 40.800 0.027 0.000 1.071 39 D HN 0.381 nan 8.370 nan 0.000 0.528 40 V N 3.605 123.531 119.914 0.020 0.000 2.446 40 V HA 0.450 4.570 4.120 0.000 0.000 0.276 40 V C 1.408 177.505 176.094 0.007 0.000 1.030 40 V CA 0.833 63.141 62.300 0.014 0.000 1.033 40 V CB 0.681 32.507 31.823 0.005 0.000 0.993 40 V HN 0.899 nan 8.190 nan 0.000 0.477 41 G N 4.045 112.850 108.800 0.009 0.000 2.303 41 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 41 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 41 G C 0.694 175.592 174.900 -0.003 0.000 1.106 41 G CA 0.052 45.153 45.100 0.002 0.000 0.900 41 G HN 1.332 nan 8.290 nan 0.000 0.495 42 C N -0.939 118.364 119.300 0.005 0.000 2.409 42 C HA 0.371 4.831 4.460 0.000 0.000 0.288 42 C C 2.912 177.895 174.990 -0.013 0.000 1.395 42 C CA 0.547 59.566 59.018 0.001 0.000 1.792 42 C CB -1.455 26.295 27.740 0.017 0.000 1.847 42 C HN 2.439 nan 8.230 nan 0.000 0.534 43 G N 1.400 110.193 108.800 -0.011 0.000 2.685 43 G HA2 -0.410 3.550 3.960 0.000 0.000 0.329 43 G HA3 -0.410 3.550 3.960 0.000 0.000 0.329 43 G C 0.964 175.854 174.900 -0.017 0.000 1.271 43 G CA 1.736 46.824 45.100 -0.020 0.000 1.003 43 G HN 0.502 nan 8.290 nan 0.000 0.549 44 T N 1.146 115.673 114.554 -0.046 0.000 2.833 44 T HA 0.275 4.625 4.350 0.000 0.000 0.269 44 T C 2.107 176.815 174.700 0.013 0.000 1.054 44 T CA 2.824 64.905 62.100 -0.032 0.000 1.135 44 T CB -0.465 68.335 68.868 -0.113 0.000 0.869 44 T HN 2.372 nan 8.240 nan 0.000 0.466 45 G N -0.379 108.401 108.800 -0.032 0.000 2.227 45 G HA2 -0.081 3.879 3.960 0.000 0.000 0.168 45 G HA3 -0.081 3.879 3.960 0.000 0.000 0.168 45 G C 0.950 175.880 174.900 0.050 0.000 1.006 45 G CA 0.174 45.305 45.100 0.052 0.000 0.684 45 G HN 0.629 nan 8.290 nan 0.000 0.489 46 G N 1.017 109.685 108.800 -0.219 0.000 2.739 46 G HA2 -0.142 3.818 3.960 0.000 0.000 0.216 46 G HA3 -0.142 3.818 3.960 0.000 0.000 0.216 46 G C 1.853 176.746 174.900 -0.011 0.000 1.298 46 G CA 2.772 47.712 45.100 -0.265 0.000 0.804 46 G HN 1.028 nan 8.290 nan 0.000 0.623 47 V N 0.778 120.664 119.914 -0.046 0.000 2.317 47 V HA -0.256 3.864 4.120 0.000 0.000 0.251 47 V C 3.181 179.285 176.094 0.017 0.000 1.065 47 V CA 2.605 64.898 62.300 -0.012 0.000 1.049 47 V CB -1.123 30.686 31.823 -0.024 0.000 0.651 47 V HN 0.484 nan 8.190 nan 0.000 0.450 48 T N 0.046 114.615 114.554 0.026 0.000 2.684 48 T HA -0.143 4.207 4.350 0.000 0.000 0.267 48 T C 1.901 176.632 174.700 0.051 0.000 1.036 48 T CA 1.320 63.442 62.100 0.036 0.000 1.148 48 T CB -0.256 68.636 68.868 0.040 0.000 0.863 48 T HN 0.143 nan 8.240 nan 0.000 0.436 49 L N 1.309 122.591 121.223 0.098 0.000 1.989 49 L HA -0.085 4.255 4.340 0.000 0.000 0.211 49 L C 2.684 179.584 176.870 0.049 0.000 1.071 49 L CA 1.867 56.765 54.840 0.097 0.000 0.749 49 L CB -1.165 41.004 42.059 0.183 0.000 0.890 49 L HN 0.277 nan 8.230 nan 0.000 0.431 50 E N -0.115 120.119 120.200 0.057 0.000 2.130 50 E HA -0.223 4.127 4.350 0.000 0.000 0.196 50 E C 2.349 178.955 176.600 0.009 0.000 0.998 50 E CA 1.046 57.461 56.400 0.025 0.000 0.806 50 E CB -0.296 29.418 29.700 0.025 0.000 0.738 50 E HN 0.472 nan 8.360 nan 0.000 0.459 51 L N 0.243 121.473 121.223 0.010 0.000 2.044 51 L HA -0.083 4.257 4.340 0.000 0.000 0.205 51 L C 2.583 179.451 176.870 -0.003 0.000 1.075 51 L CA 0.906 55.748 54.840 0.003 0.000 0.747 51 L CB -0.603 41.459 42.059 0.005 0.000 0.903 51 L HN 0.048 nan 8.230 nan 0.000 0.435 52 A N 0.548 123.367 122.820 -0.002 0.000 1.896 52 A HA -0.260 4.060 4.320 0.000 0.000 0.220 52 A C 2.053 179.631 177.584 -0.010 0.000 1.206 52 A CA 2.151 54.182 52.037 -0.010 0.000 0.647 52 A CB -1.463 17.536 19.000 -0.001 0.000 0.828 52 A HN 0.480 nan 8.150 nan 0.000 0.455 53 G N -2.167 106.630 108.800 -0.006 0.000 3.332 53 G HA2 0.311 4.271 3.960 0.000 0.000 0.242 53 G HA3 0.311 4.271 3.960 0.000 0.000 0.242 53 G C 1.062 175.956 174.900 -0.009 0.000 1.276 53 G CA 0.327 45.422 45.100 -0.009 0.000 0.988 53 G HN 0.556 nan 8.290 nan 0.000 0.517 54 R N -1.436 119.059 120.500 -0.009 0.000 2.676 54 R HA 0.170 4.510 4.340 0.000 0.000 0.241 54 R C 0.459 176.756 176.300 -0.006 0.000 0.964 54 R CA 0.224 56.320 56.100 -0.007 0.000 1.054 54 R CB 0.872 31.168 30.300 -0.007 0.000 1.603 54 R HN 0.303 nan 8.270 nan 0.000 0.577 55 V N -1.881 118.028 119.914 -0.007 0.000 3.229 55 V HA 0.452 4.572 4.120 0.000 0.000 0.310 55 V C 0.978 177.065 176.094 -0.011 0.000 1.206 55 V CA -0.856 61.441 62.300 -0.005 0.000 1.051 55 V CB 1.968 33.792 31.823 0.001 0.000 1.183 55 V HN -0.043 nan 8.190 nan 0.000 0.466 56 R N -0.114 120.382 120.500 -0.007 0.000 2.052 56 R HA 0.247 4.587 4.340 0.000 0.000 0.226 56 R C 1.116 177.391 176.300 -0.041 0.000 1.145 56 R CA 1.178 57.270 56.100 -0.014 0.000 0.952 56 R CB 0.136 30.438 30.300 0.002 0.000 0.847 56 R HN 0.813 nan 8.270 nan 0.000 0.431 57 R N -0.159 120.308 120.500 -0.055 0.000 2.548 57 R HA 0.325 4.665 4.340 0.000 0.000 0.280 57 R C -1.933 174.250 176.300 -0.195 0.000 1.061 57 R CA -0.584 55.421 56.100 -0.157 0.000 0.915 57 R CB 2.154 32.331 30.300 -0.205 0.000 1.210 57 R HN -0.007 nan 8.270 nan 0.000 0.442 58 V N 4.633 124.395 119.914 -0.254 0.000 2.513 58 V HA 0.459 4.579 4.120 0.000 0.000 0.299 58 V C -1.122 174.788 176.094 -0.307 0.000 1.035 58 V CA -0.684 61.517 62.300 -0.166 0.000 0.889 58 V CB 1.603 33.386 31.823 -0.066 0.000 0.988 58 V HN 0.648 nan 8.190 nan 0.000 0.440 59 Y N 2.604 122.909 120.300 0.008 0.000 2.356 59 Y HA 0.675 5.225 4.550 0.000 0.000 0.334 59 Y C 0.502 176.407 175.900 0.007 0.000 0.958 59 Y CA -0.548 57.556 58.100 0.008 0.000 1.196 59 Y CB 1.562 40.026 38.460 0.007 0.000 1.137 59 Y HN 0.691 nan 8.280 nan 0.000 0.485 60 A N 5.816 128.698 122.820 0.103 0.000 2.260 60 A HA 0.709 5.029 4.320 0.000 0.000 0.312 60 A C -0.440 177.186 177.584 0.071 0.000 1.321 60 A CA -0.474 51.604 52.037 0.069 0.000 0.928 60 A CB -0.138 18.885 19.000 0.038 0.000 1.158 60 A HN 0.793 nan 8.150 nan 0.000 0.542 61 I N 1.800 122.407 120.570 0.061 0.000 2.607 61 I HA 0.532 4.702 4.170 0.000 0.000 0.305 61 I C -0.444 175.691 176.117 0.029 0.000 0.995 61 I CA -0.513 60.815 61.300 0.046 0.000 1.148 61 I CB 1.927 39.952 38.000 0.041 0.000 1.323 61 I HN 0.585 nan 8.210 nan 0.000 0.461 62 D N 2.722 123.136 120.400 0.024 0.000 2.747 62 D HA 0.164 4.804 4.640 0.000 0.000 0.218 62 D C 0.022 176.331 176.300 0.015 0.000 1.230 62 D CA -0.515 53.495 54.000 0.017 0.000 0.774 62 D CB 1.657 42.467 40.800 0.016 0.000 1.667 62 D HN 0.464 nan 8.370 nan 0.000 0.499 63 R N 0.933 121.439 120.500 0.011 0.000 2.115 63 R HA -0.019 4.321 4.340 0.000 0.000 0.226 63 R C 0.905 177.211 176.300 0.009 0.000 1.100 63 R CA 0.403 56.508 56.100 0.009 0.000 0.980 63 R CB -0.121 30.184 30.300 0.007 0.000 0.875 63 R HN 0.170 nan 8.270 nan 0.000 0.445 64 N N 1.286 119.991 118.700 0.009 0.000 2.458 64 N HA 0.064 4.804 4.740 0.000 0.000 0.270 64 N C -2.091 173.426 175.510 0.011 0.000 1.102 64 N CA -2.198 50.858 53.050 0.009 0.000 0.967 64 N CB 1.433 39.925 38.487 0.007 0.000 1.078 64 N HN -0.248 nan 8.380 nan 0.000 0.471 65 P HA -0.067 nan 4.420 nan 0.000 0.219 65 P C 0.645 177.954 177.300 0.014 0.000 1.150 65 P CA 0.960 64.068 63.100 0.013 0.000 0.814 65 P CB 0.352 32.059 31.700 0.011 0.000 0.787 66 E N -0.372 119.836 120.200 0.013 0.000 2.153 66 E HA -0.128 4.222 4.350 0.000 0.000 0.194 66 E C 1.953 178.563 176.600 0.018 0.000 0.988 66 E CA 1.239 57.648 56.400 0.014 0.000 0.811 66 E CB -0.644 29.064 29.700 0.012 0.000 0.746 66 E HN 0.183 nan 8.360 nan 0.000 0.466 67 A N 1.977 124.806 122.820 0.016 0.000 1.832 67 A HA -0.153 4.167 4.320 0.000 0.000 0.214 67 A C 2.180 179.778 177.584 0.023 0.000 1.200 67 A CA 1.046 53.093 52.037 0.017 0.000 0.610 67 A CB -0.548 18.459 19.000 0.012 0.000 0.842 67 A HN 0.113 nan 8.150 nan 0.000 0.444 68 I N 0.324 120.907 120.570 0.022 0.000 2.300 68 I HA -0.220 3.950 4.170 0.000 0.000 0.252 68 I C 2.655 178.788 176.117 0.027 0.000 1.119 68 I CA 1.974 63.289 61.300 0.025 0.000 1.384 68 I CB -1.504 36.510 38.000 0.023 0.000 1.062 68 I HN 0.385 nan 8.210 nan 0.000 0.426 69 S N -0.012 115.702 115.700 0.024 0.000 2.345 69 S HA -0.128 4.342 4.470 0.000 0.000 0.219 69 S C 2.081 176.701 174.600 0.033 0.000 1.031 69 S CA 1.936 60.151 58.200 0.024 0.000 0.984 69 S CB -0.125 63.087 63.200 0.020 0.000 0.874 69 S HN 0.465 nan 8.310 nan 0.000 0.451 70 T N 1.372 115.949 114.554 0.038 0.000 2.746 70 T HA -0.083 4.267 4.350 0.000 0.000 0.267 70 T C 1.908 176.655 174.700 0.077 0.000 1.039 70 T CA 1.898 64.031 62.100 0.054 0.000 1.142 70 T CB -0.852 68.047 68.868 0.052 0.000 0.866 70 T HN 0.460 nan 8.240 nan 0.000 0.444 71 T N 1.366 115.961 114.554 0.069 0.000 2.746 71 T HA -0.059 4.291 4.350 0.000 0.000 0.267 71 T C 1.117 175.864 174.700 0.078 0.000 1.039 71 T CA 0.996 63.147 62.100 0.086 0.000 1.142 71 T CB -0.214 68.690 68.868 0.060 0.000 0.866 71 T HN 0.395 nan 8.240 nan 0.000 0.444 75 L N 2.179 123.457 121.223 0.092 0.000 2.005 75 L HA -0.064 4.276 4.340 0.000 0.000 0.207 75 L C 2.310 179.203 176.870 0.037 0.000 1.072 75 L CA 1.499 56.383 54.840 0.075 0.000 0.744 75 L CB -0.182 41.906 42.059 0.049 0.000 0.895 75 L HN 0.138 nan 8.230 nan 0.000 0.433 76 Q N -0.543 119.258 119.800 0.002 0.000 2.170 76 Q HA -0.160 4.180 4.340 0.000 0.000 0.203 76 Q C 2.080 178.027 176.000 -0.089 0.000 0.976 76 Q CA 0.758 56.543 55.803 -0.030 0.000 0.858 76 Q CB -0.175 28.546 28.738 -0.029 0.000 0.907 76 Q HN 0.376 nan 8.270 nan 0.000 0.433 77 R N 0.301 120.706 120.500 -0.158 0.000 2.293 77 R HA -0.059 4.281 4.340 0.000 0.000 0.219 77 R C 0.629 176.544 176.300 -0.642 0.000 1.091 77 R CA 0.871 56.739 56.100 -0.387 0.000 1.004 77 R CB -0.022 29.977 30.300 -0.500 0.000 0.865 77 R HN 0.455 nan 8.270 nan 0.000 0.469 78 H N -1.472 117.552 119.070 -0.077 0.000 2.665 78 H HA 0.176 4.732 4.556 0.000 0.000 0.248 78 H C 0.553 175.850 175.328 -0.052 0.000 1.175 78 H CA 0.245 56.247 56.048 -0.077 0.000 0.952 78 H CB 0.657 30.354 29.762 -0.109 0.000 1.883 78 H HN 0.229 nan 8.280 nan 0.000 0.623 79 G N 1.814 110.619 108.800 0.008 0.000 2.356 79 G HA2 -0.279 3.681 3.960 0.000 0.000 0.296 79 G HA3 -0.279 3.681 3.960 0.000 0.000 0.296 79 G C -0.128 174.782 174.900 0.017 0.000 1.022 79 G CA 0.484 45.586 45.100 0.005 0.000 0.961 79 G HN 0.323 nan 8.290 nan 0.000 0.510 80 L N -1.744 119.495 121.223 0.026 0.000 2.371 80 L HA 0.791 5.131 4.340 0.000 0.000 0.262 80 L C 1.063 177.941 176.870 0.013 0.000 1.006 80 L CA -0.338 54.515 54.840 0.021 0.000 0.818 80 L CB 2.284 44.363 42.059 0.033 0.000 1.354 80 L HN 0.761 nan 8.230 nan 0.000 0.415 81 G N 0.001 108.802 108.800 0.000 0.000 2.234 81 G HA2 -0.162 3.798 3.960 0.000 0.000 0.153 81 G HA3 -0.162 3.798 3.960 0.000 0.000 0.153 81 G C 0.184 175.073 174.900 -0.019 0.000 1.013 81 G CA -0.133 44.963 45.100 -0.006 0.000 0.712 81 G HN 0.623 nan 8.290 nan 0.000 0.491 82 D N 0.992 121.379 120.400 -0.022 0.000 2.216 82 D HA -0.022 4.618 4.640 0.000 0.000 0.208 82 D C 1.697 177.971 176.300 -0.043 0.000 0.960 82 D CA 1.153 55.137 54.000 -0.026 0.000 0.861 82 D CB -0.031 40.758 40.800 -0.020 0.000 0.985 82 D HN 0.551 nan 8.370 nan 0.000 0.493 83 N N 0.797 119.466 118.700 -0.051 0.000 2.320 83 N HA 0.027 4.767 4.740 0.000 0.000 0.237 83 N C -0.667 174.769 175.510 -0.124 0.000 1.129 83 N CA -0.082 52.920 53.050 -0.080 0.000 0.854 83 N CB 0.539 38.989 38.487 -0.062 0.000 1.083 83 N HN -0.137 nan 8.380 nan 0.000 0.504 84 V N 0.532 120.380 119.914 -0.111 0.000 2.443 84 V HA 0.336 4.456 4.120 0.000 0.000 0.293 84 V C -0.245 175.773 176.094 -0.126 0.000 1.021 84 V CA -0.630 61.593 62.300 -0.128 0.000 0.848 84 V CB 1.533 33.320 31.823 -0.061 0.000 0.998 84 V HN 0.108 nan 8.190 nan 0.000 0.424 85 T N 6.875 121.309 114.554 -0.201 0.000 2.738 85 T HA 0.579 4.929 4.350 0.000 0.000 0.298 85 T C 0.160 174.857 174.700 -0.006 0.000 0.962 85 T CA -0.156 61.881 62.100 -0.104 0.000 0.972 85 T CB 0.419 69.209 68.868 -0.130 0.000 0.928 85 T HN 0.327 nan 8.240 nan 0.000 0.474 89 G N 2.618 111.427 108.800 0.016 0.000 2.354 89 G HA2 -0.001 3.959 3.960 0.000 0.000 0.582 89 G HA3 -0.001 3.959 3.960 0.000 0.000 0.582 89 G C -1.263 173.644 174.900 0.011 0.000 1.316 89 G CA -0.370 44.738 45.100 0.013 0.000 0.995 89 G HN 0.467 nan 8.290 nan 0.000 0.573 90 D N 0.278 120.683 120.400 0.008 0.000 2.382 90 D HA 0.610 5.250 4.640 0.000 0.000 0.245 90 D C 1.540 177.843 176.300 0.005 0.000 1.120 90 D CA 0.829 54.833 54.000 0.006 0.000 0.890 90 D CB 1.442 42.245 40.800 0.004 0.000 1.201 90 D HN 0.890 nan 8.370 nan 0.000 0.433 91 A N 5.300 128.122 122.820 0.005 0.000 1.851 91 A HA -0.090 4.230 4.320 0.000 0.000 0.216 91 A C -0.579 177.004 177.584 -0.002 0.000 1.195 91 A CA 1.300 53.338 52.037 0.003 0.000 0.622 91 A CB -1.530 17.471 19.000 0.002 0.000 0.831 91 A HN 0.563 nan 8.150 nan 0.000 0.444 92 P HA -0.213 nan 4.420 nan 0.000 0.217 92 P C 1.135 178.431 177.300 -0.007 0.000 1.162 92 P CA 1.877 64.974 63.100 -0.005 0.000 0.901 92 P CB -0.145 31.554 31.700 -0.002 0.000 0.793 93 E N -1.141 119.057 120.200 -0.005 0.000 2.204 93 E HA -0.100 4.250 4.350 0.000 0.000 0.194 93 E C 2.001 178.595 176.600 -0.009 0.000 0.989 93 E CA 0.998 57.395 56.400 -0.006 0.000 0.824 93 E CB -0.376 29.323 29.700 -0.002 0.000 0.756 93 E HN 0.200 nan 8.360 nan 0.000 0.477 94 A N 0.932 123.748 122.820 -0.007 0.000 1.898 94 A HA -0.045 4.275 4.320 0.000 0.000 0.214 94 A C 2.125 179.691 177.584 -0.030 0.000 1.183 94 A CA 0.515 52.547 52.037 -0.008 0.000 0.622 94 A CB -0.430 18.574 19.000 0.007 0.000 0.824 94 A HN 0.108 nan 8.150 nan 0.000 0.444 95 L N -0.515 120.691 121.223 -0.029 0.000 2.083 95 L HA -0.261 4.079 4.340 0.000 0.000 0.209 95 L C 2.572 179.406 176.870 -0.060 0.000 1.083 95 L CA 1.162 55.974 54.840 -0.047 0.000 0.752 95 L CB -0.571 41.470 42.059 -0.030 0.000 0.899 95 L HN 0.482 nan 8.230 nan 0.000 0.433 96 C N -0.070 119.205 119.300 -0.041 0.000 2.419 96 C HA -0.148 4.312 4.460 0.000 0.000 0.281 96 C C 2.464 177.422 174.990 -0.052 0.000 1.336 96 C CA 0.764 59.758 59.018 -0.040 0.000 1.770 96 C CB -0.886 26.839 27.740 -0.025 0.000 1.929 96 C HN 0.428 nan 8.230 nan 0.000 0.509 97 K N 0.045 120.408 120.400 -0.061 0.000 2.426 97 K HA 0.219 4.539 4.320 0.000 0.000 0.193 97 K C 0.325 176.852 176.600 -0.123 0.000 1.028 97 K CA 0.339 56.586 56.287 -0.067 0.000 1.047 97 K CB 0.158 32.633 32.500 -0.043 0.000 0.821 97 K HN 0.496 nan 8.250 nan 0.000 0.513 98 I N 2.368 122.828 120.570 -0.182 0.000 2.532 98 I HA 0.122 4.292 4.170 0.000 0.000 0.292 98 I C -2.024 173.946 176.117 -0.245 0.000 1.014 98 I CA -2.497 58.599 61.300 -0.341 0.000 1.340 98 I CB 0.915 38.657 38.000 -0.429 0.000 1.422 98 I HN -0.166 nan 8.210 nan 0.000 0.528 99 P HA 0.054 nan 4.420 nan 0.000 0.288 99 P C -1.171 176.072 177.300 -0.095 0.000 1.291 99 P CA -0.339 62.688 63.100 -0.121 0.000 0.766 99 P CB 0.377 32.037 31.700 -0.067 0.000 1.242 100 D N 0.231 120.610 120.400 -0.035 0.000 2.345 100 D HA 0.186 4.826 4.640 0.000 0.000 0.247 100 D C 0.113 176.419 176.300 0.009 0.000 1.108 100 D CA 0.200 54.193 54.000 -0.012 0.000 0.894 100 D CB 0.238 41.041 40.800 0.005 0.000 1.203 100 D HN 0.174 nan 8.370 nan 0.000 0.430 101 I N -1.598 118.981 120.570 0.016 0.000 2.750 101 I HA 0.374 4.544 4.170 0.000 0.000 0.308 101 I C 0.113 176.255 176.117 0.042 0.000 1.016 101 I CA -0.648 60.676 61.300 0.039 0.000 1.098 101 I CB 1.829 39.853 38.000 0.039 0.000 1.279 101 I HN 0.162 nan 8.210 nan 0.000 0.454 102 D N 2.925 123.353 120.400 0.046 0.000 2.380 102 D HA 0.336 4.976 4.640 0.000 0.000 0.212 102 D C 0.453 176.773 176.300 0.032 0.000 1.021 102 D CA 1.097 55.120 54.000 0.039 0.000 0.884 102 D CB 1.568 42.390 40.800 0.037 0.000 1.001 102 D HN 0.435 nan 8.370 nan 0.000 0.506 103 I N 0.917 121.506 120.570 0.031 0.000 2.499 103 I HA 0.407 4.577 4.170 0.000 0.000 0.288 103 I C -1.031 175.097 176.117 0.017 0.000 1.048 103 I CA -0.849 60.462 61.300 0.019 0.000 1.062 103 I CB 2.386 40.396 38.000 0.016 0.000 1.238 103 I HN -0.230 nan 8.210 nan 0.000 0.426 104 A N 6.729 129.547 122.820 -0.003 0.000 2.323 104 A HA 0.725 5.045 4.320 0.000 0.000 0.305 104 A C -0.876 176.697 177.584 -0.019 0.000 1.275 104 A CA -0.461 51.571 52.037 -0.010 0.000 0.804 104 A CB 0.932 19.915 19.000 -0.029 0.000 1.152 104 A HN 0.408 nan 8.150 nan 0.000 0.487 105 V N 3.472 123.382 119.914 -0.007 0.000 2.347 105 V HA 0.363 4.483 4.120 0.000 0.000 0.280 105 V C -0.182 175.906 176.094 -0.011 0.000 1.021 105 V CA -0.531 61.761 62.300 -0.012 0.000 0.847 105 V CB 1.344 33.162 31.823 -0.009 0.000 0.990 105 V HN 0.572 nan 8.190 nan 0.000 0.444 106 V N 4.988 124.891 119.914 -0.018 0.000 2.347 106 V HA 0.616 4.736 4.120 0.000 0.000 0.280 106 V C 1.006 177.091 176.094 -0.014 0.000 1.021 106 V CA 0.153 62.444 62.300 -0.015 0.000 0.847 106 V CB 1.132 32.941 31.823 -0.023 0.000 0.990 106 V HN 0.929 nan 8.190 nan 0.000 0.444 107 G N 3.571 112.364 108.800 -0.012 0.000 2.679 107 G HA2 0.417 4.377 3.960 0.000 0.000 0.202 107 G HA3 0.417 4.377 3.960 0.000 0.000 0.202 107 G C 0.700 175.594 174.900 -0.011 0.000 1.566 107 G CA -0.066 45.026 45.100 -0.014 0.000 1.074 107 G HN 1.041 nan 8.290 nan 0.000 0.564 108 G N -0.527 108.266 108.800 -0.011 0.000 2.178 108 G HA2 0.241 4.201 3.960 0.000 0.000 0.244 108 G HA3 0.241 4.201 3.960 0.000 0.000 0.244 108 G C 1.309 176.207 174.900 -0.004 0.000 1.213 108 G CA 0.945 46.041 45.100 -0.007 0.000 0.912 108 G HN 0.913 nan 8.290 nan 0.000 0.474 109 S N 2.651 118.350 115.700 -0.001 0.000 2.401 109 S HA -0.113 4.357 4.470 0.000 0.000 0.236 109 S C 2.352 176.952 174.600 0.001 0.000 1.058 109 S CA 2.603 60.803 58.200 -0.000 0.000 1.151 109 S CB -0.775 62.428 63.200 0.005 0.000 1.049 109 S HN 2.524 nan 8.310 nan 0.000 0.432 110 G N -0.885 107.917 108.800 0.003 0.000 2.157 110 G HA2 0.109 4.069 3.960 0.000 0.000 0.239 110 G HA3 0.109 4.069 3.960 0.000 0.000 0.239 110 G C 1.495 176.398 174.900 0.005 0.000 0.982 110 G CA 0.761 45.862 45.100 0.003 0.000 0.650 110 G HN 1.896 nan 8.290 nan 0.000 0.527 111 G N -0.567 108.236 108.800 0.006 0.000 2.267 111 G HA2 -0.273 3.687 3.960 0.000 0.000 0.257 111 G HA3 -0.273 3.687 3.960 0.000 0.000 0.257 111 G C 0.403 175.307 174.900 0.007 0.000 0.998 111 G CA 1.159 46.264 45.100 0.008 0.000 0.620 111 G HN 1.164 nan 8.290 nan 0.000 0.529 112 E N -0.063 120.140 120.200 0.005 0.000 2.736 112 E HA 0.424 4.774 4.350 0.000 0.000 0.208 112 E C 1.755 178.355 176.600 0.000 0.000 0.996 112 E CA -0.377 56.025 56.400 0.003 0.000 1.104 112 E CB 0.527 30.228 29.700 0.002 0.000 1.111 112 E HN 0.312 nan 8.360 nan 0.000 0.455 113 L N 1.340 122.562 121.223 -0.000 0.000 1.971 113 L HA -0.274 4.066 4.340 0.000 0.000 0.215 113 L C 2.332 179.197 176.870 -0.010 0.000 1.072 113 L CA 2.086 56.922 54.840 -0.006 0.000 0.758 113 L CB -0.352 41.703 42.059 -0.007 0.000 0.889 113 L HN 0.237 nan 8.230 nan 0.000 0.433 114 Q N -0.197 119.599 119.800 -0.007 0.000 2.135 114 Q HA -0.296 4.044 4.340 0.000 0.000 0.204 114 Q C 2.169 178.169 176.000 -0.001 0.000 0.981 114 Q CA 2.333 58.132 55.803 -0.007 0.000 0.856 114 Q CB -0.172 28.563 28.738 -0.005 0.000 0.902 114 Q HN 0.818 nan 8.270 nan 0.000 0.425 115 E N -0.280 119.920 120.200 0.000 0.000 2.076 115 E HA -0.109 4.241 4.350 0.000 0.000 0.190 115 E C 2.212 178.812 176.600 0.001 0.000 0.979 115 E CA 0.606 57.007 56.400 0.002 0.000 0.807 115 E CB -0.099 29.602 29.700 0.002 0.000 0.761 115 E HN 0.416 nan 8.360 nan 0.000 0.454 116 I N 1.165 121.734 120.570 -0.002 0.000 2.099 116 I HA -0.331 3.839 4.170 0.000 0.000 0.239 116 I C 2.517 178.631 176.117 -0.005 0.000 1.066 116 I CA 1.158 62.455 61.300 -0.005 0.000 1.324 116 I CB -0.376 37.619 38.000 -0.008 0.000 1.037 116 I HN 0.228 nan 8.210 nan 0.000 0.401 117 L N 0.006 121.224 121.223 -0.008 0.000 2.042 117 L HA -0.249 4.091 4.340 0.000 0.000 0.210 117 L C 2.802 179.688 176.870 0.027 0.000 1.076 117 L CA 1.419 56.254 54.840 -0.008 0.000 0.749 117 L CB -0.713 41.334 42.059 -0.020 0.000 0.893 117 L HN 0.207 nan 8.230 nan 0.000 0.432 118 R N 0.371 120.888 120.500 0.028 0.000 2.083 118 R HA -0.176 4.164 4.340 0.000 0.000 0.237 118 R C 2.336 178.657 176.300 0.034 0.000 1.137 118 R CA 1.769 57.892 56.100 0.039 0.000 0.951 118 R CB -0.384 29.929 30.300 0.022 0.000 0.851 118 R HN 0.330 nan 8.270 nan 0.000 0.434 119 I N 0.453 121.033 120.570 0.017 0.000 2.208 119 I HA -0.311 3.859 4.170 0.000 0.000 0.245 119 I C 2.246 178.372 176.117 0.015 0.000 1.097 119 I CA 1.319 62.624 61.300 0.010 0.000 1.363 119 I CB -0.254 37.745 38.000 -0.002 0.000 1.051 119 I HN 0.209 nan 8.210 nan 0.000 0.413 120 I N 0.778 121.358 120.570 0.018 0.000 2.286 120 I HA -0.310 3.860 4.170 0.000 0.000 0.248 120 I C 2.663 178.819 176.117 0.065 0.000 1.115 120 I CA 1.355 62.668 61.300 0.021 0.000 1.392 120 I CB -0.396 37.603 38.000 -0.002 0.000 1.065 120 I HN 0.235 nan 8.210 nan 0.000 0.418 121 K N 0.894 121.363 120.400 0.114 0.000 2.097 121 K HA -0.227 4.093 4.320 0.000 0.000 0.206 121 K C 1.383 178.047 176.600 0.107 0.000 1.049 121 K CA 1.791 58.199 56.287 0.202 0.000 0.933 121 K CB -0.044 32.608 32.500 0.253 0.000 0.717 121 K HN 0.264 nan 8.250 nan 0.000 0.442 122 D N 0.428 120.863 120.400 0.058 0.000 2.347 122 D HA -0.041 4.599 4.640 0.000 0.000 0.215 122 D C 0.837 177.150 176.300 0.021 0.000 0.976 122 D CA 0.829 54.846 54.000 0.028 0.000 0.884 122 D CB 0.336 41.144 40.800 0.014 0.000 0.915 122 D HN 0.276 nan 8.370 nan 0.000 0.526 123 K N 0.090 120.505 120.400 0.025 0.000 2.387 123 K HA 0.125 4.445 4.320 0.000 0.000 0.203 123 K C 0.089 176.702 176.600 0.022 0.000 1.030 123 K CA -0.448 55.845 56.287 0.009 0.000 1.099 123 K CB 1.144 33.636 32.500 -0.015 0.000 0.863 123 K HN -0.044 nan 8.250 nan 0.000 0.529 124 L N 2.604 123.858 121.223 0.052 0.000 2.281 124 L HA 0.130 4.470 4.340 0.000 0.000 0.285 124 L C -0.199 176.706 176.870 0.058 0.000 1.074 124 L CA 0.055 54.935 54.840 0.067 0.000 0.817 124 L CB 0.437 42.572 42.059 0.127 0.000 1.168 124 L HN -0.075 nan 8.230 nan 0.000 0.434 125 K N 5.563 125.991 120.400 0.046 0.000 2.319 125 K HA 0.200 4.520 4.320 0.000 0.000 0.265 125 K C -2.209 174.419 176.600 0.047 0.000 1.000 125 K CA -1.422 54.888 56.287 0.039 0.000 0.943 125 K CB -0.175 32.346 32.500 0.035 0.000 0.950 125 K HN 0.431 nan 8.250 nan 0.000 0.485 126 P HA -0.063 nan 4.420 nan 0.000 0.264 126 P C 0.460 177.787 177.300 0.044 0.000 1.183 126 P CA 0.869 63.991 63.100 0.037 0.000 0.763 126 P CB 0.471 32.185 31.700 0.023 0.000 0.807 127 G N 1.804 110.638 108.800 0.056 0.000 2.176 127 G HA2 -0.159 3.801 3.960 0.000 0.000 0.253 127 G HA3 -0.159 3.801 3.960 0.000 0.000 0.253 127 G C 0.610 175.549 174.900 0.064 0.000 0.979 127 G CA -0.244 44.890 45.100 0.057 0.000 0.641 127 G HN 0.894 nan 8.290 nan 0.000 0.530 128 G N -0.430 108.416 108.800 0.077 0.000 2.527 128 G HA2 0.577 4.537 3.960 0.000 0.000 0.248 128 G HA3 0.577 4.537 3.960 0.000 0.000 0.248 128 G C 0.027 174.969 174.900 0.070 0.000 1.231 128 G CA -0.293 44.848 45.100 0.068 0.000 0.838 128 G HN 0.530 nan 8.290 nan 0.000 0.570 129 R N -0.373 120.147 120.500 0.032 0.000 2.711 129 R HA 0.592 4.932 4.340 0.000 0.000 0.284 129 R C -0.482 175.790 176.300 -0.046 0.000 0.968 129 R CA -0.571 55.533 56.100 0.007 0.000 0.924 129 R CB 2.227 32.539 30.300 0.019 0.000 1.162 129 R HN 0.408 nan 8.270 nan 0.000 0.465 130 I N 3.491 123.991 120.570 -0.117 0.000 2.436 130 I HA 0.434 4.604 4.170 0.000 0.000 0.289 130 I C -0.654 175.415 176.117 -0.081 0.000 1.010 130 I CA -0.537 60.671 61.300 -0.153 0.000 1.098 130 I CB 1.596 39.392 38.000 -0.340 0.000 1.266 130 I HN 0.388 nan 8.210 nan 0.000 0.434 131 I N 6.796 127.341 120.570 -0.042 0.000 2.439 131 I HA 0.375 4.545 4.170 0.000 0.000 0.285 131 I C -0.758 175.353 176.117 -0.010 0.000 1.021 131 I CA -0.810 60.492 61.300 0.004 0.000 1.091 131 I CB 2.086 40.086 38.000 0.001 0.000 1.242 131 I HN 0.150 nan 8.210 nan 0.000 0.439 132 V N 4.984 124.897 119.914 -0.000 0.000 2.370 132 V HA 0.353 4.473 4.120 0.000 0.000 0.283 132 V C 0.178 176.276 176.094 0.007 0.000 1.023 132 V CA -0.413 61.881 62.300 -0.010 0.000 0.857 132 V CB 1.721 33.527 31.823 -0.028 0.000 0.985 132 V HN 0.706 nan 8.190 nan 0.000 0.443 133 T N 4.550 119.103 114.554 -0.001 0.000 2.767 133 T HA 0.721 5.071 4.350 0.000 0.000 0.288 133 T C 0.035 174.735 174.700 0.001 0.000 0.963 133 T CA -0.256 61.844 62.100 0.000 0.000 1.019 133 T CB 1.397 70.258 68.868 -0.011 0.000 0.923 133 T HN 0.929 nan 8.240 nan 0.000 0.468 134 A N 2.952 125.776 122.820 0.007 0.000 2.398 134 A HA 0.714 5.034 4.320 0.000 0.000 0.301 134 A C 0.238 177.828 177.584 0.010 0.000 1.041 134 A CA -0.627 51.415 52.037 0.009 0.000 0.711 134 A CB 0.870 19.879 19.000 0.016 0.000 1.240 134 A HN 0.722 nan 8.150 nan 0.000 0.420 135 I N 1.377 121.952 120.570 0.007 0.000 4.139 135 I HA 0.169 4.339 4.170 0.000 0.000 0.320 135 I C 0.195 176.318 176.117 0.011 0.000 1.290 135 I CA 0.737 62.040 61.300 0.006 0.000 1.253 135 I CB -0.311 37.689 38.000 -0.001 0.000 1.122 135 I HN 0.509 nan 8.210 nan 0.000 0.421 136 L N 1.101 122.333 121.223 0.015 0.000 2.312 136 L HA 0.156 4.496 4.340 0.000 0.000 0.281 136 L C 1.412 178.300 176.870 0.030 0.000 1.070 136 L CA -0.396 54.456 54.840 0.019 0.000 0.805 136 L CB 1.733 43.803 42.059 0.019 0.000 1.174 136 L HN 0.016 nan 8.230 nan 0.000 0.434 137 L N 2.863 124.102 121.223 0.027 0.000 2.013 137 L HA -0.232 4.108 4.340 0.000 0.000 0.212 137 L C 2.141 179.050 176.870 0.066 0.000 1.073 137 L CA 2.072 56.933 54.840 0.035 0.000 0.753 137 L CB -0.369 41.699 42.059 0.014 0.000 0.890 137 L HN 0.646 nan 8.230 nan 0.000 0.432 138 E N -1.016 119.221 120.200 0.062 0.000 2.110 138 E HA -0.151 4.199 4.350 0.000 0.000 0.193 138 E C 2.054 178.729 176.600 0.125 0.000 0.988 138 E CA 1.719 58.181 56.400 0.104 0.000 0.804 138 E CB -0.601 29.142 29.700 0.070 0.000 0.745 138 E HN 0.509 nan 8.360 nan 0.000 0.458 139 T N 0.798 115.396 114.554 0.073 0.000 2.867 139 T HA -0.100 4.250 4.350 0.000 0.000 0.268 139 T C 1.539 176.269 174.700 0.050 0.000 1.057 139 T CA 1.134 63.264 62.100 0.050 0.000 1.136 139 T CB -0.085 68.800 68.868 0.028 0.000 0.874 139 T HN 0.118 nan 8.240 nan 0.000 0.466 140 K N 0.391 120.833 120.400 0.070 0.000 2.002 140 K HA -0.036 4.284 4.320 0.000 0.000 0.209 140 K C 1.984 178.636 176.600 0.087 0.000 1.048 140 K CA 1.267 57.593 56.287 0.065 0.000 0.930 140 K CB -0.359 32.184 32.500 0.072 0.000 0.714 140 K HN 0.260 nan 8.250 nan 0.000 0.438 141 F N 2.639 122.584 119.950 -0.007 0.000 2.075 141 F HA -0.225 4.302 4.527 0.000 0.000 0.297 141 F C 2.386 178.182 175.800 -0.007 0.000 1.113 141 F CA 1.945 59.940 58.000 -0.007 0.000 1.218 141 F CB -0.398 38.599 39.000 -0.005 0.000 0.984 141 F HN 0.009 nan 8.300 nan 0.000 0.472 142 E N 1.369 121.527 120.200 -0.071 0.000 2.160 142 E HA -0.076 4.274 4.350 0.000 0.000 0.195 142 E C 1.073 177.556 176.600 -0.194 0.000 0.991 142 E CA 0.897 57.189 56.400 -0.180 0.000 0.810 142 E CB -0.589 29.111 29.700 -0.000 0.000 0.742 142 E HN 0.459 nan 8.360 nan 0.000 0.466 146 C N 1.842 121.040 119.300 -0.170 0.000 2.398 146 C HA -0.030 4.430 4.460 0.000 0.000 0.276 146 C C 2.462 177.442 174.990 -0.017 0.000 1.222 146 C CA 1.308 60.279 59.018 -0.079 0.000 1.746 146 C CB -1.243 26.456 27.740 -0.067 0.000 2.039 146 C HN 0.538 nan 8.230 nan 0.000 0.470 147 L N 0.322 121.531 121.223 -0.024 0.000 2.131 147 L HA -0.134 4.206 4.340 0.000 0.000 0.210 147 L C 3.025 179.981 176.870 0.142 0.000 1.092 147 L CA 1.730 56.608 54.840 0.063 0.000 0.759 147 L CB -0.785 41.243 42.059 -0.052 0.000 0.903 147 L HN 0.431 nan 8.230 nan 0.000 0.435 148 R N 0.248 120.767 120.500 0.032 0.000 2.073 148 R HA -0.154 4.186 4.340 0.000 0.000 0.229 148 R C 1.690 178.000 176.300 0.017 0.000 1.120 148 R CA 1.676 57.791 56.100 0.025 0.000 0.967 148 R CB -0.145 30.140 30.300 -0.026 0.000 0.862 148 R HN 0.338 nan 8.270 nan 0.000 0.436 149 D N 0.861 121.261 120.400 -0.001 0.000 2.218 149 D HA -0.150 4.490 4.640 0.000 0.000 0.204 149 D C 1.677 177.977 176.300 -0.000 0.000 0.976 149 D CA 0.897 54.892 54.000 -0.008 0.000 0.853 149 D CB -0.032 40.757 40.800 -0.017 0.000 0.939 149 D HN 0.316 nan 8.370 nan 0.000 0.481 150 L N -0.390 120.859 121.223 0.044 0.000 2.599 150 L HA 0.148 4.488 4.340 0.000 0.000 0.230 150 L C 1.226 178.023 176.870 -0.123 0.000 1.141 150 L CA 0.273 55.133 54.840 0.032 0.000 0.877 150 L CB -0.140 42.038 42.059 0.198 0.000 1.009 150 L HN 0.101 nan 8.230 nan 0.000 0.447 151 G N -0.267 108.473 108.800 -0.100 0.000 2.142 151 G HA2 -0.285 3.675 3.960 0.000 0.000 0.225 151 G HA3 -0.285 3.675 3.960 0.000 0.000 0.225 151 G C -0.030 174.699 174.900 -0.286 0.000 1.015 151 G CA -0.354 44.629 45.100 -0.195 0.000 0.716 151 G HN 0.196 nan 8.290 nan 0.000 0.508 152 F N -0.061 119.868 119.950 -0.035 0.000 2.457 152 F HA 0.558 5.085 4.527 0.000 0.000 0.330 152 F C 0.629 176.401 175.800 -0.046 0.000 1.069 152 F CA -0.776 57.203 58.000 -0.035 0.000 1.009 152 F CB 1.144 40.121 39.000 -0.037 0.000 1.276 152 F HN -0.055 nan 8.300 nan 0.000 0.492 153 D N 1.847 122.370 120.400 0.205 0.000 2.443 153 D HA 0.302 4.942 4.640 0.000 0.000 0.221 153 D C -0.893 175.412 176.300 0.008 0.000 1.097 153 D CA -0.013 54.029 54.000 0.069 0.000 0.865 153 D CB 0.935 41.768 40.800 0.055 0.000 1.034 153 D HN 0.172 nan 8.370 nan 0.000 0.511 154 V N 2.911 122.799 119.914 -0.044 0.000 2.785 154 V HA 0.540 4.660 4.120 0.000 0.000 0.300 154 V C 0.472 176.412 176.094 -0.257 0.000 1.062 154 V CA -0.847 61.361 62.300 -0.154 0.000 1.029 154 V CB 1.498 33.249 31.823 -0.119 0.000 1.024 154 V HN 0.447 nan 8.190 nan 0.000 0.477 155 N N 1.882 120.293 118.700 -0.481 0.000 2.331 155 N HA 0.604 5.344 4.740 0.000 0.000 0.280 155 N C -1.543 173.651 175.510 -0.526 0.000 1.155 155 N CA -0.458 52.254 53.050 -0.565 0.000 0.822 155 N CB 3.202 41.138 38.487 -0.917 0.000 1.619 155 N HN 0.813 nan 8.380 nan 0.000 0.476 156 I N 0.426 120.873 120.570 -0.205 0.000 2.533 156 I HA 0.394 4.564 4.170 0.000 0.000 0.290 156 I C -1.182 174.988 176.117 0.088 0.000 1.056 156 I CA -0.211 61.070 61.300 -0.032 0.000 1.057 156 I CB 1.813 39.799 38.000 -0.023 0.000 1.240 156 I HN 0.349 nan 8.210 nan 0.000 0.423 157 T N 6.153 120.808 114.554 0.168 0.000 2.847 157 T HA 0.336 4.686 4.350 0.000 0.000 0.291 157 T C -0.699 174.049 174.700 0.079 0.000 0.998 157 T CA -0.490 61.689 62.100 0.132 0.000 0.967 157 T CB 1.282 70.242 68.868 0.154 0.000 0.954 157 T HN 0.493 nan 8.240 nan 0.000 0.441 158 E N 2.969 123.200 120.200 0.052 0.000 2.197 158 E HA 0.385 4.735 4.350 0.000 0.000 0.281 158 E C -0.801 175.814 176.600 0.025 0.000 0.995 158 E CA -0.465 55.956 56.400 0.035 0.000 0.808 158 E CB 1.500 31.217 29.700 0.029 0.000 1.093 158 E HN 0.498 nan 8.360 nan 0.000 0.394 159 L N 4.058 125.292 121.223 0.017 0.000 2.345 159 L HA 0.318 4.658 4.340 0.000 0.000 0.274 159 L C -0.152 176.722 176.870 0.006 0.000 0.999 159 L CA -0.526 54.320 54.840 0.010 0.000 0.849 159 L CB 1.129 43.191 42.059 0.004 0.000 1.220 159 L HN 0.249 nan 8.230 nan 0.000 0.422 160 N N 4.867 123.571 118.700 0.006 0.000 2.422 160 N HA 0.534 5.274 4.740 0.000 0.000 0.266 160 N C -0.765 174.746 175.510 0.002 0.000 1.007 160 N CA -0.190 52.863 53.050 0.004 0.000 0.941 160 N CB 2.020 40.510 38.487 0.005 0.000 1.115 160 N HN 0.429 nan 8.380 nan 0.000 0.492 161 I N 1.127 121.697 120.570 0.000 0.000 2.693 161 I HA 0.595 4.765 4.170 0.000 0.000 0.303 161 I C -0.099 176.018 176.117 0.000 0.000 1.025 161 I CA -0.985 60.314 61.300 -0.000 0.000 1.086 161 I CB 1.999 39.998 38.000 -0.003 0.000 1.268 161 I HN 0.348 nan 8.210 nan 0.000 0.440 162 A N 5.510 128.331 122.820 0.001 0.000 2.375 162 A HA 0.724 5.044 4.320 0.000 0.000 0.295 162 A C -0.777 176.808 177.584 0.002 0.000 1.066 162 A CA -0.693 51.345 52.037 0.001 0.000 0.722 162 A CB 1.240 20.241 19.000 0.002 0.000 1.206 162 A HN 0.718 nan 8.150 nan 0.000 0.435 163 R N 1.023 121.525 120.500 0.003 0.000 2.787 163 R HA 0.649 4.989 4.340 0.000 0.000 0.271 163 R C 0.240 176.543 176.300 0.004 0.000 0.993 163 R CA -0.634 55.468 56.100 0.004 0.000 0.993 163 R CB 2.164 32.467 30.300 0.005 0.000 1.155 163 R HN 0.787 nan 8.270 nan 0.000 0.486 164 G N 1.107 109.910 108.800 0.005 0.000 2.338 164 G HA2 0.307 4.267 3.960 0.000 0.000 0.298 164 G HA3 0.307 4.267 3.960 0.000 0.000 0.298 164 G C -0.649 174.254 174.900 0.006 0.000 1.140 164 G CA -0.469 44.634 45.100 0.005 0.000 0.860 164 G HN 0.388 nan 8.290 nan 0.000 0.470 165 R N 2.159 122.662 120.500 0.005 0.000 2.343 165 R HA 0.568 4.908 4.340 0.000 0.000 0.320 165 R C 0.029 176.332 176.300 0.005 0.000 0.956 165 R CA -0.679 55.425 56.100 0.006 0.000 0.836 165 R CB 1.212 31.515 30.300 0.006 0.000 1.151 165 R HN 0.562 nan 8.270 nan 0.000 0.450 166 A N 6.273 129.097 122.820 0.005 0.000 2.451 166 A HA 0.354 4.674 4.320 0.000 0.000 0.266 166 A C -0.405 177.182 177.584 0.004 0.000 1.119 166 A CA -0.149 51.891 52.037 0.005 0.000 0.786 166 A CB 0.198 19.201 19.000 0.005 0.000 1.061 166 A HN 0.698 nan 8.150 nan 0.000 0.503 167 L N 1.461 122.686 121.223 0.004 0.000 2.279 167 L HA 0.356 4.696 4.340 0.000 0.000 0.262 167 L C 0.446 177.317 176.870 0.003 0.000 1.019 167 L CA -1.033 53.809 54.840 0.003 0.000 0.823 167 L CB 1.369 43.430 42.059 0.003 0.000 1.358 167 L HN 0.655 nan 8.230 nan 0.000 0.432 168 D N 0.347 120.749 120.400 0.003 0.000 2.104 168 D HA -0.134 4.506 4.640 0.000 0.000 0.194 168 D C 1.891 178.192 176.300 0.002 0.000 0.994 168 D CA 1.644 55.645 54.000 0.002 0.000 0.830 168 D CB 0.150 40.951 40.800 0.002 0.000 0.959 168 D HN 0.431 nan 8.370 nan 0.000 0.452 169 R N 0.188 120.689 120.500 0.002 0.000 2.237 169 R HA 0.222 4.562 4.340 0.000 0.000 0.219 169 R C 1.400 177.702 176.300 0.002 0.000 1.080 169 R CA 0.748 56.849 56.100 0.002 0.000 0.995 169 R CB 0.060 30.361 30.300 0.002 0.000 0.875 169 R HN 0.193 nan 8.270 nan 0.000 0.462 170 G N -1.028 107.773 108.800 0.002 0.000 2.278 170 G HA2 -0.091 3.869 3.960 0.000 0.000 0.265 170 G HA3 -0.091 3.869 3.960 0.000 0.000 0.265 170 G C -0.753 174.149 174.900 0.003 0.000 1.329 170 G CA -0.602 44.499 45.100 0.002 0.000 1.017 170 G HN 0.020 nan 8.290 nan 0.000 0.472 175 S N 4.849 120.550 115.700 0.001 0.000 2.651 175 S HA 0.832 5.302 4.470 0.000 0.000 0.291 175 S C -0.414 174.186 174.600 -0.001 0.000 1.141 175 S CA -1.060 57.141 58.200 0.001 0.000 1.027 175 S CB 2.256 65.456 63.200 0.001 0.000 1.043 175 S HN 0.634 nan 8.310 nan 0.000 0.530 176 R N 1.100 121.599 120.500 -0.002 0.000 2.596 176 R HA 0.454 4.794 4.340 0.000 0.000 0.267 176 R C -0.307 175.991 176.300 -0.003 0.000 1.026 176 R CA -0.835 55.263 56.100 -0.004 0.000 1.087 176 R CB 0.293 30.588 30.300 -0.007 0.000 1.132 176 R HN 0.656 nan 8.270 nan 0.000 0.531 177 N N 1.810 120.507 118.700 -0.005 0.000 2.508 177 N HA 0.196 4.936 4.740 0.000 0.000 0.264 177 N C -2.297 173.212 175.510 -0.002 0.000 1.216 177 N CA -1.351 51.697 53.050 -0.003 0.000 0.943 177 N CB -0.063 38.422 38.487 -0.003 0.000 1.113 177 N HN 0.153 nan 8.380 nan 0.000 0.447 178 P HA 0.004 nan 4.420 nan 0.000 0.264 178 P C -0.753 176.549 177.300 0.004 0.000 1.183 178 P CA 0.172 63.275 63.100 0.004 0.000 0.763 178 P CB 0.516 32.221 31.700 0.007 0.000 0.807 179 V N 2.857 122.774 119.914 0.005 0.000 2.443 179 V HA 0.604 4.724 4.120 0.000 0.000 0.293 179 V C 0.185 176.288 176.094 0.014 0.000 1.021 179 V CA -0.816 61.487 62.300 0.005 0.000 0.848 179 V CB 1.468 33.289 31.823 -0.004 0.000 0.998 179 V HN 0.649 nan 8.190 nan 0.000 0.424 180 A N 5.920 128.752 122.820 0.020 0.000 2.303 180 A HA 0.918 5.238 4.320 0.000 0.000 0.317 180 A C -0.749 176.859 177.584 0.041 0.000 1.149 180 A CA -0.512 51.545 52.037 0.034 0.000 0.822 180 A CB 0.799 19.820 19.000 0.034 0.000 1.131 180 A HN 0.813 nan 8.150 nan 0.000 0.493 181 L N 2.693 123.960 121.223 0.073 0.000 2.343 181 L HA 0.403 4.743 4.340 0.000 0.000 0.278 181 L C -1.343 175.638 176.870 0.185 0.000 0.996 181 L CA -0.473 54.431 54.840 0.107 0.000 0.831 181 L CB 1.483 43.598 42.059 0.092 0.000 1.232 181 L HN 0.540 nan 8.230 nan 0.000 0.413 182 I N 4.604 125.242 120.570 0.113 0.000 2.312 182 I HA 0.329 4.499 4.170 0.000 0.000 0.290 182 I C -0.368 175.791 176.117 0.070 0.000 1.008 182 I CA -0.277 61.040 61.300 0.029 0.000 1.226 182 I CB 0.642 38.620 38.000 -0.036 0.000 1.371 182 I HN 0.316 nan 8.210 nan 0.000 0.468 183 Y N 2.791 123.055 120.300 -0.061 0.000 2.576 183 Y HA 0.877 5.427 4.550 0.000 0.000 0.346 183 Y C 0.062 175.913 175.900 -0.081 0.000 1.018 183 Y CA -1.258 56.794 58.100 -0.081 0.000 1.050 183 Y CB 0.987 39.413 38.460 -0.056 0.000 1.280 183 Y HN 0.525 nan 8.280 nan 0.000 0.474 184 T N -0.781 113.761 114.554 -0.020 0.000 2.912 184 T HA 0.707 5.057 4.350 0.000 0.000 0.280 184 T C 0.716 175.477 174.700 0.102 0.000 0.989 184 T CA -0.143 61.930 62.100 -0.045 0.000 0.995 184 T CB 1.182 69.919 68.868 -0.219 0.000 1.077 184 T HN 1.136 nan 8.240 nan 0.000 0.531 185 G N 0.026 108.900 108.800 0.123 0.000 2.529 185 G HA2 0.511 4.471 3.960 0.000 0.000 0.234 185 G HA3 0.511 4.471 3.960 0.000 0.000 0.234 185 G C -0.537 174.442 174.900 0.132 0.000 1.527 185 G CA -0.158 45.021 45.100 0.132 0.000 1.062 185 G HN 0.866 nan 8.290 nan 0.000 0.558 186 V N 0.000 119.980 119.914 0.110 0.000 2.409 186 V HA 0.000 4.120 4.120 0.000 0.000 0.244 186 V CA 0.000 62.357 62.300 0.095 0.000 1.235 186 V CB 0.000 31.864 31.823 0.068 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556