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 1l3c_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 0.000 176.179 176.117 0.104 0.000 1.063 2 I CA 0.000 61.265 61.300 -0.059 0.000 1.566 2 I CB 0.000 37.824 38.000 -0.293 0.000 1.214 3 P HA 0.248 nan 4.420 nan 0.000 0.277 3 P C -0.220 177.235 177.300 0.258 0.000 1.240 3 P CA -0.146 63.034 63.100 0.132 0.000 0.798 3 P CB 1.192 32.936 31.700 0.074 0.000 0.979 4 D N 0.967 121.491 120.400 0.208 0.000 2.172 4 D HA -0.217 4.425 4.640 0.003 0.000 0.196 4 D C 1.280 177.736 176.300 0.259 0.000 0.999 4 D CA 1.803 55.928 54.000 0.209 0.000 0.856 4 D CB -0.515 40.320 40.800 0.059 0.000 0.934 4 D HN 0.567 nan 8.370 nan 0.000 0.453 5 D N 0.537 121.037 120.400 0.167 0.000 2.312 5 D HA -0.141 4.500 4.640 0.003 0.000 0.211 5 D C 0.881 177.258 176.300 0.129 0.000 0.964 5 D CA 0.615 54.691 54.000 0.127 0.000 0.877 5 D CB -0.658 40.186 40.800 0.074 0.000 0.924 5 D HN 0.260 nan 8.370 nan 0.000 0.515 6 E N -1.057 119.223 120.200 0.133 0.000 2.368 6 E HA 0.163 4.515 4.350 0.003 0.000 0.188 6 E C -0.597 175.980 176.600 -0.038 0.000 1.061 6 E CA -0.353 56.071 56.400 0.040 0.000 0.933 6 E CB 0.020 29.725 29.700 0.009 0.000 1.091 6 E HN 0.224 nan 8.360 nan 0.000 0.458 7 F N 0.362 120.360 119.950 0.080 0.000 2.458 7 F HA 0.396 4.925 4.527 0.003 0.000 0.330 7 F C 0.381 176.214 175.800 0.054 0.000 1.082 7 F CA -0.972 57.076 58.000 0.081 0.000 0.995 7 F CB 1.128 40.153 39.000 0.041 0.000 1.170 7 F HN -0.167 nan 8.300 nan 0.000 0.478 8 I N 3.294 124.007 120.570 0.238 0.000 2.352 8 I HA 0.188 4.360 4.170 0.003 0.000 0.290 8 I C -0.169 176.036 176.117 0.146 0.000 1.036 8 I CA -0.173 61.210 61.300 0.139 0.000 1.336 8 I CB 0.762 38.817 38.000 0.091 0.000 1.407 8 I HN 0.499 nan 8.210 nan 0.000 0.497 9 K N 4.943 125.403 120.400 0.101 0.000 2.139 9 K HA 0.434 4.756 4.320 0.003 0.000 0.243 9 K C -0.408 176.220 176.600 0.047 0.000 0.983 9 K CA -0.769 55.561 56.287 0.070 0.000 0.890 9 K CB 1.101 33.634 32.500 0.055 0.000 1.090 9 K HN 0.476 nan 8.250 nan 0.000 0.445 10 N N 1.052 119.772 118.700 0.034 0.000 2.264 10 N HA 0.244 4.986 4.740 0.003 0.000 0.288 10 N C -2.256 173.264 175.510 0.017 0.000 1.094 10 N CA -1.774 51.291 53.050 0.025 0.000 0.817 10 N CB 1.806 40.309 38.487 0.025 0.000 1.604 10 N HN 0.238 nan 8.380 nan 0.000 0.473 11 P HA -0.135 nan 4.420 nan 0.000 0.215 11 P C 0.962 178.266 177.300 0.007 0.000 1.157 11 P CA 1.583 64.689 63.100 0.010 0.000 0.874 11 P CB 0.045 31.750 31.700 0.009 0.000 0.790 12 S N -1.436 114.269 115.700 0.008 0.000 2.603 12 S HA 0.109 4.581 4.470 0.003 0.000 0.220 12 S C 0.807 175.410 174.600 0.005 0.000 0.967 12 S CA -0.237 57.966 58.200 0.006 0.000 0.920 12 S CB -0.718 62.486 63.200 0.007 0.000 0.773 12 S HN -0.067 nan 8.310 nan 0.000 0.529 13 V N 4.660 124.578 119.914 0.005 0.000 2.357 13 V HA 0.437 4.559 4.120 0.003 0.000 0.284 13 V C -2.114 173.976 176.094 -0.006 0.000 1.018 13 V CA -2.082 60.219 62.300 0.002 0.000 0.841 13 V CB 1.312 33.140 31.823 0.008 0.000 0.991 13 V HN 0.268 nan 8.190 nan 0.000 0.437 14 P HA 0.558 nan 4.420 nan 0.000 0.274 14 P C 0.204 177.477 177.300 -0.045 0.000 1.237 14 P CA 0.532 63.617 63.100 -0.024 0.000 0.793 14 P CB 1.485 33.172 31.700 -0.021 0.000 0.977 15 G N 1.076 109.839 108.800 -0.062 0.000 2.434 15 G HA2 0.013 3.975 3.960 0.003 0.000 0.671 15 G HA3 0.013 3.975 3.960 0.003 0.000 0.671 15 G C -3.239 171.585 174.900 -0.127 0.000 1.280 15 G CA -0.858 44.176 45.100 -0.110 0.000 0.975 15 G HN 0.535 nan 8.290 nan 0.000 0.510 16 P HA 0.455 nan 4.420 nan 0.000 0.276 16 P C 0.322 177.468 177.300 -0.257 0.000 1.244 16 P CA -0.136 62.729 63.100 -0.390 0.000 0.801 16 P CB 0.343 31.517 31.700 -0.876 0.000 1.006 17 T N 1.000 115.413 114.554 -0.234 0.000 2.934 17 T HA 0.303 4.655 4.350 0.003 0.000 0.306 17 T C 0.834 175.451 174.700 -0.140 0.000 1.042 17 T CA -0.005 62.008 62.100 -0.145 0.000 1.145 17 T CB 0.069 68.865 68.868 -0.119 0.000 0.982 17 T HN 0.558 nan 8.240 nan 0.000 0.544 21 V N 1.334 121.232 119.914 -0.026 0.000 2.346 21 V HA -0.113 4.009 4.120 0.003 0.000 0.244 21 V C 2.058 178.130 176.094 -0.036 0.000 1.037 21 V CA 1.961 64.243 62.300 -0.030 0.000 1.029 21 V CB -0.347 31.456 31.823 -0.032 0.000 0.663 21 V HN 0.156 nan 8.190 nan 0.000 0.454 22 R N -0.889 119.588 120.500 -0.038 0.000 2.127 22 R HA -0.201 4.141 4.340 0.003 0.000 0.238 22 R C 2.386 178.669 176.300 -0.030 0.000 1.134 22 R CA 1.660 57.739 56.100 -0.035 0.000 0.975 22 R CB -0.889 29.392 30.300 -0.032 0.000 0.865 22 R HN 0.532 nan 8.270 nan 0.000 0.447 23 C N 0.632 119.917 119.300 -0.026 0.000 2.432 23 C HA -0.080 4.382 4.460 0.003 0.000 0.277 23 C C 2.523 177.489 174.990 -0.041 0.000 1.249 23 C CA 0.577 59.579 59.018 -0.026 0.000 1.725 23 C CB -0.896 26.832 27.740 -0.020 0.000 2.028 23 C HN 0.439 nan 8.230 nan 0.000 0.477 24 L N 0.931 122.125 121.223 -0.047 0.000 2.093 24 L HA 0.177 4.519 4.340 0.003 0.000 0.208 24 L C 1.280 178.094 176.870 -0.092 0.000 1.085 24 L CA 1.431 56.229 54.840 -0.071 0.000 0.755 24 L CB -0.775 41.244 42.059 -0.066 0.000 0.904 24 L HN 0.306 nan 8.230 nan 0.000 0.435 28 L N 2.152 123.282 121.223 -0.156 0.000 2.109 28 L HA 0.143 4.485 4.340 0.003 0.000 0.207 28 L C 2.947 179.740 176.870 -0.127 0.000 1.086 28 L CA 1.806 56.515 54.840 -0.218 0.000 0.760 28 L CB -0.505 41.338 42.059 -0.360 0.000 0.910 28 L HN 0.565 nan 8.230 nan 0.000 0.437 29 A N -0.453 122.314 122.820 -0.089 0.000 1.969 29 A HA -0.163 4.159 4.320 0.003 0.000 0.218 29 A C 0.922 178.484 177.584 -0.036 0.000 1.169 29 A CA 0.600 52.607 52.037 -0.051 0.000 0.635 29 A CB -0.274 18.703 19.000 -0.038 0.000 0.810 29 A HN 0.534 nan 8.150 nan 0.000 0.445 30 E N -1.177 119.000 120.200 -0.039 0.000 2.240 30 E HA -0.146 4.206 4.350 0.003 0.000 0.194 30 E C -2.326 174.265 176.600 -0.015 0.000 1.385 30 E CA 0.211 56.596 56.400 -0.026 0.000 0.686 30 E CB -1.766 27.922 29.700 -0.021 0.000 1.125 30 E HN 0.477 nan 8.360 nan 0.000 0.359 31 P HA 0.092 nan 4.420 nan 0.000 0.266 31 P C 0.317 177.615 177.300 -0.004 0.000 1.215 31 P CA 0.327 63.423 63.100 -0.007 0.000 0.763 31 P CB 0.974 32.669 31.700 -0.008 0.000 0.806 32 G N 2.383 111.184 108.800 0.001 0.000 2.410 32 G HA2 0.178 4.140 3.960 0.003 0.000 0.330 32 G HA3 0.178 4.140 3.960 0.003 0.000 0.330 32 G C 0.532 175.434 174.900 0.004 0.000 1.142 32 G CA -0.693 44.409 45.100 0.003 0.000 0.902 32 G HN 0.300 nan 8.290 nan 0.000 0.491 33 K N 0.447 120.848 120.400 0.002 0.000 2.442 33 K HA -0.054 4.268 4.320 0.003 0.000 0.198 33 K C 0.819 177.422 176.600 0.005 0.000 1.044 33 K CA 0.691 56.979 56.287 0.002 0.000 0.948 33 K CB 0.189 32.689 32.500 0.000 0.000 0.762 33 K HN 0.361 nan 8.250 nan 0.000 0.472 34 N N 0.974 119.680 118.700 0.009 0.000 2.204 34 N HA 0.025 4.767 4.740 0.003 0.000 0.219 34 N C -0.715 174.807 175.510 0.021 0.000 1.151 34 N CA 0.173 53.231 53.050 0.014 0.000 0.867 34 N CB 0.631 39.126 38.487 0.013 0.000 1.043 34 N HN 0.073 nan 8.380 nan 0.000 0.516 35 D N 0.710 121.122 120.400 0.020 0.000 2.255 35 D HA 0.207 4.849 4.640 0.003 0.000 0.249 35 D C 0.128 176.454 176.300 0.042 0.000 1.078 35 D CA -0.120 53.898 54.000 0.029 0.000 0.896 35 D CB 2.393 43.206 40.800 0.022 0.000 1.194 35 D HN -0.239 nan 8.370 nan 0.000 0.429 36 V N 1.364 121.316 119.914 0.064 0.000 2.394 36 V HA 0.676 4.798 4.120 0.003 0.000 0.282 36 V C 0.239 176.398 176.094 0.109 0.000 1.031 36 V CA -0.651 61.716 62.300 0.111 0.000 0.881 36 V CB 1.161 33.074 31.823 0.149 0.000 0.982 36 V HN 0.674 nan 8.190 nan 0.000 0.451 37 A N 4.287 127.183 122.820 0.127 0.000 2.401 37 A HA 0.896 5.218 4.320 0.003 0.000 0.310 37 A C -1.015 176.666 177.584 0.163 0.000 1.075 37 A CA -0.696 51.404 52.037 0.104 0.000 0.746 37 A CB 2.143 21.176 19.000 0.055 0.000 1.277 37 A HN 0.832 nan 8.150 nan 0.000 0.425 38 V N 1.173 121.155 119.914 0.113 0.000 2.604 38 V HA 0.627 4.749 4.120 0.003 0.000 0.305 38 V C -1.566 174.568 176.094 0.066 0.000 1.043 38 V CA -0.473 61.899 62.300 0.119 0.000 0.888 38 V CB 1.873 33.740 31.823 0.074 0.000 0.995 38 V HN 0.944 nan 8.190 nan 0.000 0.429 39 D N 4.867 125.308 120.400 0.068 0.000 2.464 39 D HA 0.353 4.995 4.640 0.003 0.000 0.243 39 D C -0.668 175.653 176.300 0.035 0.000 1.104 39 D CA -0.130 53.893 54.000 0.038 0.000 0.883 39 D CB 1.500 42.319 40.800 0.033 0.000 1.050 39 D HN 0.334 nan 8.370 nan 0.000 0.524 40 V N 3.007 122.935 119.914 0.022 0.000 2.427 40 V HA 0.573 4.695 4.120 0.003 0.000 0.268 40 V C 1.309 177.409 176.094 0.011 0.000 1.046 40 V CA 0.047 62.358 62.300 0.018 0.000 0.970 40 V CB 0.753 32.582 31.823 0.011 0.000 1.001 40 V HN 0.844 nan 8.190 nan 0.000 0.476 41 G N 3.667 112.475 108.800 0.013 0.000 2.452 41 G HA2 -0.219 3.743 3.960 0.003 0.000 0.275 41 G HA3 -0.219 3.743 3.960 0.003 0.000 0.275 41 G C 0.622 175.523 174.900 0.003 0.000 1.131 41 G CA 0.019 45.123 45.100 0.007 0.000 1.031 41 G HN 1.399 nan 8.290 nan 0.000 0.511 42 C N -0.407 118.899 119.300 0.010 0.000 2.422 42 C HA 0.439 4.901 4.460 0.003 0.000 0.286 42 C C 2.814 177.801 174.990 -0.004 0.000 1.412 42 C CA 0.697 59.719 59.018 0.007 0.000 1.786 42 C CB -1.341 26.412 27.740 0.021 0.000 1.835 42 C HN 2.493 nan 8.230 nan 0.000 0.533 43 G N 1.425 110.222 108.800 -0.004 0.000 2.685 43 G HA2 -0.386 3.576 3.960 0.003 0.000 0.329 43 G HA3 -0.386 3.576 3.960 0.003 0.000 0.329 43 G C 0.885 175.782 174.900 -0.005 0.000 1.271 43 G CA 1.478 46.571 45.100 -0.013 0.000 1.003 43 G HN 0.559 nan 8.290 nan 0.000 0.549 44 T N 1.607 116.143 114.554 -0.031 0.000 3.072 44 T HA 0.350 4.702 4.350 0.003 0.000 0.266 44 T C 2.051 176.779 174.700 0.047 0.000 1.127 44 T CA 2.033 64.130 62.100 -0.005 0.000 1.107 44 T CB -0.348 68.472 68.868 -0.079 0.000 0.910 44 T HN 2.397 nan 8.240 nan 0.000 0.513 45 G N 0.369 109.177 108.800 0.014 0.000 2.144 45 G HA2 -0.182 3.779 3.960 0.003 0.000 0.218 45 G HA3 -0.182 3.779 3.960 0.003 0.000 0.218 45 G C 1.034 175.992 174.900 0.096 0.000 0.988 45 G CA 0.174 45.322 45.100 0.079 0.000 0.659 45 G HN 0.602 nan 8.290 nan 0.000 0.522 46 G N 0.328 109.068 108.800 -0.101 0.000 2.514 46 G HA2 -0.091 3.871 3.960 0.003 0.000 0.217 46 G HA3 -0.091 3.871 3.960 0.003 0.000 0.217 46 G C 1.803 176.704 174.900 0.002 0.000 1.198 46 G CA 2.368 47.368 45.100 -0.166 0.000 0.780 46 G HN 1.030 nan 8.290 nan 0.000 0.565 47 V N 0.793 120.691 119.914 -0.027 0.000 2.427 47 V HA -0.147 3.975 4.120 0.003 0.000 0.248 47 V C 3.137 179.241 176.094 0.017 0.000 1.051 47 V CA 2.235 64.531 62.300 -0.007 0.000 1.048 47 V CB -0.881 30.932 31.823 -0.018 0.000 0.666 47 V HN 0.396 nan 8.190 nan 0.000 0.456 48 T N 0.515 115.086 114.554 0.028 0.000 2.720 48 T HA -0.131 4.221 4.350 0.003 0.000 0.268 48 T C 1.948 176.671 174.700 0.038 0.000 1.037 48 T CA 1.226 63.346 62.100 0.033 0.000 1.144 48 T CB -0.237 68.654 68.868 0.039 0.000 0.864 48 T HN 0.139 nan 8.240 nan 0.000 0.444 49 L N 1.250 122.514 121.223 0.068 0.000 2.017 49 L HA -0.082 4.260 4.340 0.003 0.000 0.208 49 L C 2.681 179.562 176.870 0.019 0.000 1.073 49 L CA 1.827 56.697 54.840 0.051 0.000 0.745 49 L CB -1.022 41.087 42.059 0.083 0.000 0.894 49 L HN 0.300 nan 8.230 nan 0.000 0.432 50 E N -0.107 120.110 120.200 0.029 0.000 2.077 50 E HA -0.184 4.168 4.350 0.003 0.000 0.193 50 E C 2.377 178.977 176.600 0.001 0.000 0.989 50 E CA 0.858 57.263 56.400 0.009 0.000 0.800 50 E CB -0.354 29.353 29.700 0.011 0.000 0.746 50 E HN 0.452 nan 8.360 nan 0.000 0.452 51 L N 0.651 121.876 121.223 0.004 0.000 2.056 51 L HA -0.129 4.213 4.340 0.003 0.000 0.207 51 L C 2.580 179.447 176.870 -0.005 0.000 1.078 51 L CA 1.001 55.841 54.840 -0.000 0.000 0.749 51 L CB -0.599 41.463 42.059 0.004 0.000 0.901 51 L HN 0.061 nan 8.230 nan 0.000 0.433 52 A N 0.506 123.323 122.820 -0.005 0.000 1.884 52 A HA -0.238 4.084 4.320 0.003 0.000 0.219 52 A C 2.168 179.745 177.584 -0.012 0.000 1.197 52 A CA 2.076 54.106 52.037 -0.012 0.000 0.637 52 A CB -1.448 17.547 19.000 -0.007 0.000 0.827 52 A HN 0.465 nan 8.150 nan 0.000 0.450 53 G N -1.969 106.825 108.800 -0.010 0.000 3.061 53 G HA2 0.175 4.136 3.960 0.003 0.000 0.208 53 G HA3 0.175 4.136 3.960 0.003 0.000 0.208 53 G C 1.231 176.125 174.900 -0.009 0.000 1.175 53 G CA 0.501 45.595 45.100 -0.010 0.000 0.812 53 G HN 0.588 nan 8.290 nan 0.000 0.523 54 R N -1.324 119.171 120.500 -0.009 0.000 2.612 54 R HA 0.207 4.549 4.340 0.003 0.000 0.260 54 R C 0.336 176.632 176.300 -0.005 0.000 0.943 54 R CA 0.170 56.266 56.100 -0.007 0.000 1.036 54 R CB 0.972 31.267 30.300 -0.008 0.000 1.520 54 R HN 0.300 nan 8.270 nan 0.000 0.563 55 V N -1.824 118.087 119.914 -0.005 0.000 3.204 55 V HA 0.438 4.560 4.120 0.003 0.000 0.316 55 V C 0.967 177.057 176.094 -0.006 0.000 1.160 55 V CA -0.939 61.361 62.300 -0.001 0.000 1.044 55 V CB 2.109 33.936 31.823 0.006 0.000 1.136 55 V HN -0.036 nan 8.190 nan 0.000 0.455 56 R N -0.042 120.458 120.500 0.000 0.000 2.057 56 R HA 0.190 4.532 4.340 0.003 0.000 0.229 56 R C 0.911 177.196 176.300 -0.025 0.000 1.136 56 R CA 1.020 57.117 56.100 -0.005 0.000 0.952 56 R CB 0.132 30.438 30.300 0.009 0.000 0.848 56 R HN 0.777 nan 8.270 nan 0.000 0.430 57 R N -0.581 119.904 120.500 -0.025 0.000 2.673 57 R HA 0.413 4.755 4.340 0.003 0.000 0.281 57 R C -1.968 174.269 176.300 -0.106 0.000 0.991 57 R CA -0.634 55.403 56.100 -0.105 0.000 0.896 57 R CB 2.388 32.623 30.300 -0.108 0.000 1.201 57 R HN -0.002 nan 8.270 nan 0.000 0.457 58 V N 4.541 124.328 119.914 -0.213 0.000 2.588 58 V HA 0.483 4.605 4.120 0.003 0.000 0.304 58 V C -1.243 174.696 176.094 -0.258 0.000 1.042 58 V CA -0.746 61.482 62.300 -0.119 0.000 0.877 58 V CB 1.711 33.499 31.823 -0.058 0.000 0.996 58 V HN 0.659 nan 8.190 nan 0.000 0.425 59 Y N 2.691 122.996 120.300 0.007 0.000 2.356 59 Y HA 0.711 5.263 4.550 0.003 0.000 0.334 59 Y C 0.489 176.393 175.900 0.008 0.000 0.958 59 Y CA -0.501 57.604 58.100 0.008 0.000 1.196 59 Y CB 1.816 40.281 38.460 0.007 0.000 1.137 59 Y HN 0.720 nan 8.280 nan 0.000 0.485 60 A N 5.655 128.539 122.820 0.106 0.000 2.260 60 A HA 0.793 5.115 4.320 0.003 0.000 0.314 60 A C -0.641 176.988 177.584 0.074 0.000 1.257 60 A CA -0.509 51.571 52.037 0.073 0.000 0.871 60 A CB 0.123 19.147 19.000 0.040 0.000 1.166 60 A HN 0.783 nan 8.150 nan 0.000 0.522 61 I N 1.788 122.395 120.570 0.062 0.000 2.646 61 I HA 0.538 4.710 4.170 0.003 0.000 0.299 61 I C -0.822 175.315 176.117 0.032 0.000 1.036 61 I CA -0.544 60.786 61.300 0.049 0.000 1.074 61 I CB 2.287 40.315 38.000 0.045 0.000 1.258 61 I HN 0.578 nan 8.210 nan 0.000 0.430 62 D N 2.975 123.391 120.400 0.028 0.000 2.745 62 D HA 0.233 4.875 4.640 0.003 0.000 0.221 62 D C 0.105 176.416 176.300 0.018 0.000 1.237 62 D CA -0.520 53.492 54.000 0.020 0.000 0.781 62 D CB 2.007 42.818 40.800 0.019 0.000 1.575 62 D HN 0.453 nan 8.370 nan 0.000 0.482 63 R N 0.865 121.373 120.500 0.014 0.000 2.073 63 R HA -0.013 4.329 4.340 0.003 0.000 0.229 63 R C 0.973 177.280 176.300 0.013 0.000 1.120 63 R CA 0.324 56.431 56.100 0.013 0.000 0.967 63 R CB -0.217 30.089 30.300 0.010 0.000 0.862 63 R HN 0.210 nan 8.270 nan 0.000 0.436 64 N N 1.914 120.621 118.700 0.012 0.000 2.438 64 N HA -0.005 4.737 4.740 0.003 0.000 0.267 64 N C -1.999 173.519 175.510 0.014 0.000 1.222 64 N CA -1.621 51.436 53.050 0.011 0.000 0.930 64 N CB 1.199 39.692 38.487 0.010 0.000 1.083 64 N HN -0.146 nan 8.380 nan 0.000 0.476 65 P HA -0.092 nan 4.420 nan 0.000 0.218 65 P C 0.719 178.028 177.300 0.016 0.000 1.149 65 P CA 1.041 64.150 63.100 0.015 0.000 0.817 65 P CB 0.331 32.039 31.700 0.013 0.000 0.785 66 E N -0.245 119.964 120.200 0.015 0.000 2.153 66 E HA -0.142 4.210 4.350 0.003 0.000 0.194 66 E C 1.990 178.602 176.600 0.020 0.000 0.988 66 E CA 1.390 57.800 56.400 0.017 0.000 0.811 66 E CB -0.660 29.049 29.700 0.015 0.000 0.746 66 E HN 0.223 nan 8.360 nan 0.000 0.466 67 A N 1.641 124.472 122.820 0.019 0.000 1.872 67 A HA -0.115 4.207 4.320 0.003 0.000 0.214 67 A C 2.210 179.810 177.584 0.027 0.000 1.187 67 A CA 0.735 52.784 52.037 0.021 0.000 0.614 67 A CB -0.331 18.678 19.000 0.015 0.000 0.826 67 A HN 0.080 nan 8.150 nan 0.000 0.442 68 I N 0.042 120.627 120.570 0.025 0.000 2.208 68 I HA -0.189 3.983 4.170 0.003 0.000 0.245 68 I C 2.749 178.883 176.117 0.029 0.000 1.097 68 I CA 1.913 63.230 61.300 0.027 0.000 1.363 68 I CB -1.310 36.705 38.000 0.025 0.000 1.051 68 I HN 0.395 nan 8.210 nan 0.000 0.413 69 S N 0.204 115.920 115.700 0.026 0.000 2.356 69 S HA -0.178 4.294 4.470 0.003 0.000 0.223 69 S C 2.072 176.693 174.600 0.035 0.000 1.032 69 S CA 2.314 60.530 58.200 0.026 0.000 1.005 69 S CB -0.206 63.007 63.200 0.022 0.000 0.867 69 S HN 0.502 nan 8.310 nan 0.000 0.449 70 T N 1.109 115.688 114.554 0.041 0.000 2.777 70 T HA -0.065 4.287 4.350 0.003 0.000 0.266 70 T C 1.931 176.678 174.700 0.079 0.000 1.040 70 T CA 1.792 63.927 62.100 0.059 0.000 1.141 70 T CB -0.882 68.022 68.868 0.059 0.000 0.868 70 T HN 0.472 nan 8.240 nan 0.000 0.444 71 T N 1.409 116.005 114.554 0.069 0.000 2.746 71 T HA -0.045 4.307 4.350 0.003 0.000 0.267 71 T C 1.114 175.857 174.700 0.071 0.000 1.039 71 T CA 0.967 63.115 62.100 0.082 0.000 1.142 71 T CB -0.216 68.687 68.868 0.059 0.000 0.866 71 T HN 0.505 nan 8.240 nan 0.000 0.444 75 L N 2.185 123.467 121.223 0.099 0.000 2.017 75 L HA -0.116 4.226 4.340 0.003 0.000 0.208 75 L C 2.338 179.236 176.870 0.048 0.000 1.073 75 L CA 1.685 56.570 54.840 0.075 0.000 0.745 75 L CB -0.298 41.789 42.059 0.046 0.000 0.894 75 L HN 0.193 nan 8.230 nan 0.000 0.432 76 Q N -0.548 119.261 119.800 0.015 0.000 2.050 76 Q HA -0.181 4.161 4.340 0.003 0.000 0.202 76 Q C 2.228 178.189 176.000 -0.066 0.000 0.980 76 Q CA 1.145 56.936 55.803 -0.019 0.000 0.840 76 Q CB -0.112 28.613 28.738 -0.023 0.000 0.898 76 Q HN 0.344 nan 8.270 nan 0.000 0.424 77 R N 0.206 120.632 120.500 -0.124 0.000 2.249 77 R HA -0.090 4.252 4.340 0.003 0.000 0.230 77 R C 1.018 177.030 176.300 -0.479 0.000 1.121 77 R CA 1.137 57.056 56.100 -0.302 0.000 0.997 77 R CB -0.415 29.641 30.300 -0.406 0.000 0.867 77 R HN 0.502 nan 8.270 nan 0.000 0.465 78 H N -1.169 117.853 119.070 -0.080 0.000 2.674 78 H HA 0.219 4.777 4.556 0.004 0.000 0.274 78 H C 0.655 175.950 175.328 -0.054 0.000 1.121 78 H CA 0.364 56.363 56.048 -0.081 0.000 1.132 78 H CB 0.736 30.431 29.762 -0.112 0.000 1.606 78 H HN 0.311 nan 8.280 nan 0.000 0.558 79 G N 1.765 110.574 108.800 0.014 0.000 2.273 79 G HA2 -0.272 3.690 3.960 0.003 0.000 0.280 79 G HA3 -0.272 3.690 3.960 0.003 0.000 0.280 79 G C -0.040 174.869 174.900 0.015 0.000 1.047 79 G CA 0.488 45.591 45.100 0.005 0.000 0.869 79 G HN 0.270 nan 8.290 nan 0.000 0.502 80 L N -2.151 119.087 121.223 0.026 0.000 2.235 80 L HA 0.869 5.211 4.340 0.003 0.000 0.260 80 L C 1.568 178.442 176.870 0.007 0.000 1.025 80 L CA -0.343 54.506 54.840 0.015 0.000 0.836 80 L CB 1.812 43.885 42.059 0.023 0.000 1.395 80 L HN 0.884 nan 8.230 nan 0.000 0.443 81 G N -0.969 107.828 108.800 -0.005 0.000 2.211 81 G HA2 -0.205 3.757 3.960 0.003 0.000 0.201 81 G HA3 -0.205 3.757 3.960 0.003 0.000 0.201 81 G C 0.455 175.338 174.900 -0.027 0.000 0.997 81 G CA 0.168 45.259 45.100 -0.014 0.000 0.652 81 G HN 0.680 nan 8.290 nan 0.000 0.500 82 D N 1.082 121.466 120.400 -0.026 0.000 2.178 82 D HA -0.081 4.561 4.640 0.003 0.000 0.202 82 D C 1.748 178.019 176.300 -0.048 0.000 0.974 82 D CA 1.381 55.363 54.000 -0.030 0.000 0.841 82 D CB -0.087 40.700 40.800 -0.023 0.000 0.953 82 D HN 0.631 nan 8.370 nan 0.000 0.478 83 N N 0.650 119.316 118.700 -0.056 0.000 2.279 83 N HA 0.020 4.762 4.740 0.003 0.000 0.226 83 N C -0.561 174.870 175.510 -0.132 0.000 1.126 83 N CA -0.083 52.916 53.050 -0.086 0.000 0.846 83 N CB 0.544 38.992 38.487 -0.066 0.000 1.050 83 N HN -0.102 nan 8.380 nan 0.000 0.502 84 V N 0.697 120.541 119.914 -0.116 0.000 2.448 84 V HA 0.355 4.477 4.120 0.003 0.000 0.295 84 V C -0.175 175.832 176.094 -0.145 0.000 1.025 84 V CA -0.578 61.640 62.300 -0.136 0.000 0.859 84 V CB 1.626 33.411 31.823 -0.064 0.000 0.988 84 V HN 0.109 nan 8.190 nan 0.000 0.431 85 T N 6.853 121.271 114.554 -0.226 0.000 2.753 85 T HA 0.551 4.903 4.350 0.003 0.000 0.297 85 T C 0.124 174.812 174.700 -0.021 0.000 0.981 85 T CA -0.177 61.842 62.100 -0.135 0.000 0.956 85 T CB 0.327 69.076 68.868 -0.197 0.000 0.936 85 T HN 0.318 nan 8.240 nan 0.000 0.463 89 G N 2.329 111.140 108.800 0.019 0.000 2.408 89 G HA2 -0.050 3.912 3.960 0.003 0.000 0.682 89 G HA3 -0.050 3.912 3.960 0.003 0.000 0.682 89 G C -1.172 173.737 174.900 0.014 0.000 1.303 89 G CA -0.385 44.724 45.100 0.016 0.000 0.966 89 G HN 0.666 nan 8.290 nan 0.000 0.560 90 D N 0.554 120.961 120.400 0.011 0.000 2.472 90 D HA 0.493 5.135 4.640 0.003 0.000 0.248 90 D C 1.632 177.937 176.300 0.009 0.000 1.174 90 D CA 1.394 55.400 54.000 0.010 0.000 0.883 90 D CB 1.040 41.844 40.800 0.008 0.000 1.149 90 D HN 1.144 nan 8.370 nan 0.000 0.488 91 A N 5.628 128.453 122.820 0.009 0.000 1.896 91 A HA -0.180 4.142 4.320 0.003 0.000 0.220 91 A C -0.363 177.223 177.584 0.004 0.000 1.206 91 A CA 1.548 53.590 52.037 0.008 0.000 0.647 91 A CB -1.621 17.384 19.000 0.008 0.000 0.828 91 A HN 0.648 nan 8.150 nan 0.000 0.455 92 P HA -0.154 nan 4.420 nan 0.000 0.215 92 P C 1.191 178.489 177.300 -0.003 0.000 1.153 92 P CA 1.621 64.721 63.100 0.000 0.000 0.853 92 P CB -0.099 31.603 31.700 0.002 0.000 0.788 93 E N -0.420 119.780 120.200 -0.001 0.000 2.047 93 E HA -0.131 4.221 4.350 0.003 0.000 0.191 93 E C 2.149 178.745 176.600 -0.006 0.000 0.987 93 E CA 1.200 57.598 56.400 -0.002 0.000 0.799 93 E CB -0.673 29.028 29.700 0.002 0.000 0.752 93 E HN 0.135 nan 8.360 nan 0.000 0.449 94 A N 1.483 124.302 122.820 -0.002 0.000 1.908 94 A HA -0.166 4.156 4.320 0.003 0.000 0.218 94 A C 2.229 179.798 177.584 -0.025 0.000 1.181 94 A CA 1.116 53.151 52.037 -0.003 0.000 0.627 94 A CB -0.722 18.285 19.000 0.012 0.000 0.818 94 A HN 0.136 nan 8.150 nan 0.000 0.445 95 L N -0.854 120.353 121.223 -0.027 0.000 2.191 95 L HA -0.239 4.103 4.340 0.003 0.000 0.212 95 L C 2.471 179.306 176.870 -0.059 0.000 1.103 95 L CA 0.943 55.754 54.840 -0.047 0.000 0.769 95 L CB -0.526 41.516 42.059 -0.029 0.000 0.908 95 L HN 0.494 nan 8.230 nan 0.000 0.438 96 C N -0.148 119.128 119.300 -0.040 0.000 2.432 96 C HA -0.102 4.360 4.460 0.003 0.000 0.282 96 C C 2.278 177.239 174.990 -0.049 0.000 1.388 96 C CA 0.579 59.574 59.018 -0.038 0.000 1.777 96 C CB -0.809 26.918 27.740 -0.022 0.000 1.882 96 C HN 0.423 nan 8.230 nan 0.000 0.520 97 K N 0.056 120.423 120.400 -0.056 0.000 2.417 97 K HA 0.296 4.618 4.320 0.003 0.000 0.196 97 K C 0.142 176.674 176.600 -0.114 0.000 1.023 97 K CA 0.333 56.585 56.287 -0.058 0.000 1.122 97 K CB 0.257 32.739 32.500 -0.030 0.000 0.850 97 K HN 0.482 nan 8.250 nan 0.000 0.521 98 I N 1.592 122.052 120.570 -0.184 0.000 2.577 98 I HA 0.244 4.416 4.170 0.003 0.000 0.305 98 I C -2.168 173.780 176.117 -0.282 0.000 0.986 98 I CA -2.810 58.264 61.300 -0.375 0.000 1.189 98 I CB 1.428 39.130 38.000 -0.496 0.000 1.355 98 I HN -0.198 nan 8.210 nan 0.000 0.476 99 P HA 0.076 nan 4.420 nan 0.000 0.282 99 P C -1.213 176.015 177.300 -0.120 0.000 1.286 99 P CA -0.356 62.657 63.100 -0.145 0.000 0.777 99 P CB 0.362 32.018 31.700 -0.073 0.000 1.184 100 D N -0.355 120.014 120.400 -0.052 0.000 2.372 100 D HA 0.218 4.860 4.640 0.003 0.000 0.243 100 D C 0.183 176.475 176.300 -0.013 0.000 1.121 100 D CA 0.282 54.266 54.000 -0.028 0.000 0.898 100 D CB 0.029 40.826 40.800 -0.005 0.000 1.202 100 D HN 0.214 nan 8.370 nan 0.000 0.428 101 I N -2.141 118.428 120.570 -0.002 0.000 2.693 101 I HA 0.415 4.587 4.170 0.003 0.000 0.303 101 I C -0.036 176.098 176.117 0.029 0.000 1.025 101 I CA -0.752 60.559 61.300 0.020 0.000 1.086 101 I CB 2.322 40.330 38.000 0.013 0.000 1.268 101 I HN 0.071 nan 8.210 nan 0.000 0.440 102 D N 3.722 124.144 120.400 0.036 0.000 2.323 102 D HA 0.316 4.958 4.640 0.003 0.000 0.218 102 D C 0.364 176.677 176.300 0.022 0.000 0.973 102 D CA 1.275 55.294 54.000 0.030 0.000 0.890 102 D CB 1.156 41.975 40.800 0.031 0.000 1.011 102 D HN 0.432 nan 8.370 nan 0.000 0.499 103 I N 0.569 121.153 120.570 0.023 0.000 2.533 103 I HA 0.447 4.619 4.170 0.003 0.000 0.290 103 I C -1.000 175.123 176.117 0.011 0.000 1.056 103 I CA -0.851 60.455 61.300 0.010 0.000 1.057 103 I CB 2.496 40.502 38.000 0.010 0.000 1.240 103 I HN -0.219 nan 8.210 nan 0.000 0.423 104 A N 5.912 128.728 122.820 -0.007 0.000 2.353 104 A HA 0.804 5.126 4.320 0.003 0.000 0.299 104 A C -1.169 176.406 177.584 -0.016 0.000 1.089 104 A CA -0.513 51.520 52.037 -0.007 0.000 0.736 104 A CB 1.437 20.426 19.000 -0.019 0.000 1.195 104 A HN 0.401 nan 8.150 nan 0.000 0.447 105 V N 3.120 123.031 119.914 -0.005 0.000 2.409 105 V HA 0.445 4.567 4.120 0.003 0.000 0.291 105 V C -0.422 175.669 176.094 -0.006 0.000 1.020 105 V CA -0.505 61.790 62.300 -0.010 0.000 0.848 105 V CB 1.621 33.440 31.823 -0.008 0.000 0.990 105 V HN 0.635 nan 8.190 nan 0.000 0.430 106 V N 4.947 124.854 119.914 -0.011 0.000 2.313 106 V HA 0.585 4.707 4.120 0.003 0.000 0.278 106 V C 0.861 176.950 176.094 -0.007 0.000 1.017 106 V CA 0.315 62.610 62.300 -0.008 0.000 0.823 106 V CB 0.861 32.677 31.823 -0.012 0.000 1.010 106 V HN 0.932 nan 8.190 nan 0.000 0.443 107 G N 3.683 112.479 108.800 -0.006 0.000 2.722 107 G HA2 0.271 4.233 3.960 0.003 0.000 0.201 107 G HA3 0.271 4.233 3.960 0.003 0.000 0.201 107 G C 0.943 175.840 174.900 -0.006 0.000 1.926 107 G CA 0.257 45.351 45.100 -0.009 0.000 0.872 107 G HN 0.908 nan 8.290 nan 0.000 0.581 108 G N 0.875 109.672 108.800 -0.005 0.000 2.624 108 G HA2 0.300 4.262 3.960 0.003 0.000 0.292 108 G HA3 0.300 4.262 3.960 0.003 0.000 0.292 108 G C 1.352 176.253 174.900 0.002 0.000 0.777 108 G CA 0.797 45.895 45.100 -0.002 0.000 1.883 108 G HN 0.706 nan 8.290 nan 0.000 0.505 109 S N 2.045 117.747 115.700 0.003 0.000 2.423 109 S HA -0.083 4.389 4.470 0.003 0.000 0.238 109 S C 2.186 176.790 174.600 0.007 0.000 1.028 109 S CA 0.836 59.039 58.200 0.005 0.000 1.000 109 S CB -0.477 62.727 63.200 0.008 0.000 0.797 109 S HN 1.952 nan 8.310 nan 0.000 0.487 110 G N 1.109 109.913 108.800 0.007 0.000 2.341 110 G HA2 0.053 4.015 3.960 0.003 0.000 0.292 110 G HA3 0.053 4.015 3.960 0.003 0.000 0.292 110 G C 1.203 176.108 174.900 0.009 0.000 1.021 110 G CA 0.772 45.876 45.100 0.007 0.000 0.905 110 G HN 1.775 nan 8.290 nan 0.000 0.508 111 G N -0.729 108.077 108.800 0.011 0.000 2.435 111 G HA2 -0.350 3.612 3.960 0.003 0.000 0.245 111 G HA3 -0.350 3.612 3.960 0.003 0.000 0.245 111 G C 0.675 175.583 174.900 0.014 0.000 1.073 111 G CA 1.027 46.135 45.100 0.013 0.000 0.638 111 G HN 1.039 nan 8.290 nan 0.000 0.521 112 E N 0.601 120.808 120.200 0.011 0.000 2.335 112 E HA 0.423 4.775 4.350 0.003 0.000 0.191 112 E C 1.943 178.549 176.600 0.011 0.000 1.077 112 E CA -0.251 56.156 56.400 0.011 0.000 1.010 112 E CB 0.239 29.945 29.700 0.009 0.000 1.141 112 E HN 0.403 nan 8.360 nan 0.000 0.452 113 L N 1.260 122.490 121.223 0.011 0.000 1.997 113 L HA -0.323 4.019 4.340 0.003 0.000 0.216 113 L C 2.397 179.273 176.870 0.009 0.000 1.074 113 L CA 2.065 56.910 54.840 0.009 0.000 0.763 113 L CB -0.360 41.705 42.059 0.010 0.000 0.890 113 L HN 0.251 nan 8.230 nan 0.000 0.434 114 Q N -0.767 119.041 119.800 0.012 0.000 2.096 114 Q HA -0.303 4.039 4.340 0.003 0.000 0.204 114 Q C 2.250 178.258 176.000 0.014 0.000 0.982 114 Q CA 2.316 58.127 55.803 0.012 0.000 0.850 114 Q CB -0.197 28.549 28.738 0.014 0.000 0.901 114 Q HN 0.743 nan 8.270 nan 0.000 0.422 115 E N -0.047 120.160 120.200 0.012 0.000 2.072 115 E HA -0.161 4.191 4.350 0.003 0.000 0.191 115 E C 2.081 178.688 176.600 0.012 0.000 0.985 115 E CA 0.913 57.320 56.400 0.011 0.000 0.801 115 E CB -0.106 29.599 29.700 0.009 0.000 0.750 115 E HN 0.443 nan 8.360 nan 0.000 0.452 116 I N 1.044 121.620 120.570 0.010 0.000 2.208 116 I HA -0.311 3.861 4.170 0.003 0.000 0.245 116 I C 2.390 178.514 176.117 0.012 0.000 1.097 116 I CA 0.977 62.282 61.300 0.008 0.000 1.363 116 I CB -0.198 37.805 38.000 0.005 0.000 1.051 116 I HN 0.234 nan 8.210 nan 0.000 0.413 117 L N -0.084 121.148 121.223 0.015 0.000 2.093 117 L HA -0.177 4.165 4.340 0.003 0.000 0.208 117 L C 2.791 179.694 176.870 0.055 0.000 1.085 117 L CA 1.212 56.068 54.840 0.027 0.000 0.755 117 L CB -0.602 41.473 42.059 0.025 0.000 0.904 117 L HN 0.204 nan 8.230 nan 0.000 0.435 118 R N 0.231 120.757 120.500 0.043 0.000 2.070 118 R HA -0.137 4.205 4.340 0.003 0.000 0.233 118 R C 2.287 178.610 176.300 0.039 0.000 1.137 118 R CA 1.469 57.595 56.100 0.044 0.000 0.945 118 R CB -0.415 29.900 30.300 0.025 0.000 0.845 118 R HN 0.325 nan 8.270 nan 0.000 0.430 119 I N 0.781 121.365 120.570 0.024 0.000 2.127 119 I HA -0.321 3.851 4.170 0.003 0.000 0.241 119 I C 2.397 178.526 176.117 0.021 0.000 1.075 119 I CA 1.508 62.816 61.300 0.014 0.000 1.334 119 I CB -0.364 37.638 38.000 0.004 0.000 1.040 119 I HN 0.156 nan 8.210 nan 0.000 0.405 120 I N 0.634 121.218 120.570 0.025 0.000 2.335 120 I HA -0.328 3.844 4.170 0.003 0.000 0.251 120 I C 2.655 178.813 176.117 0.068 0.000 1.129 120 I CA 1.347 62.663 61.300 0.028 0.000 1.402 120 I CB -0.391 37.617 38.000 0.013 0.000 1.069 120 I HN 0.247 nan 8.210 nan 0.000 0.424 121 K N 0.732 121.198 120.400 0.111 0.000 2.148 121 K HA -0.199 4.123 4.320 0.003 0.000 0.204 121 K C 1.245 177.904 176.600 0.099 0.000 1.050 121 K CA 1.499 57.897 56.287 0.185 0.000 0.942 121 K CB -0.018 32.605 32.500 0.204 0.000 0.724 121 K HN 0.289 nan 8.250 nan 0.000 0.446 122 D N 0.654 121.085 120.400 0.052 0.000 2.348 122 D HA -0.062 4.580 4.640 0.003 0.000 0.216 122 D C 0.813 177.124 176.300 0.019 0.000 0.970 122 D CA 0.901 54.915 54.000 0.024 0.000 0.889 122 D CB 0.289 41.095 40.800 0.010 0.000 0.912 122 D HN 0.322 nan 8.370 nan 0.000 0.524 123 K N -0.107 120.307 120.400 0.023 0.000 2.374 123 K HA 0.144 4.466 4.320 0.003 0.000 0.202 123 K C 0.263 176.875 176.600 0.021 0.000 1.040 123 K CA -0.495 55.796 56.287 0.007 0.000 1.085 123 K CB 1.151 33.641 32.500 -0.016 0.000 0.873 123 K HN -0.052 nan 8.250 nan 0.000 0.539 124 L N 2.808 124.061 121.223 0.050 0.000 2.361 124 L HA 0.095 4.437 4.340 0.003 0.000 0.278 124 L C -0.091 176.813 176.870 0.056 0.000 1.113 124 L CA 0.258 55.137 54.840 0.064 0.000 0.849 124 L CB 0.312 42.443 42.059 0.120 0.000 1.155 124 L HN -0.067 nan 8.230 nan 0.000 0.452 125 K N 5.635 126.061 120.400 0.043 0.000 2.258 125 K HA 0.235 4.557 4.320 0.003 0.000 0.264 125 K C -2.210 174.418 176.600 0.047 0.000 1.007 125 K CA -1.433 54.876 56.287 0.037 0.000 0.941 125 K CB 0.148 32.666 32.500 0.030 0.000 0.966 125 K HN 0.436 nan 8.250 nan 0.000 0.480 126 P HA -0.038 nan 4.420 nan 0.000 0.265 126 P C 0.312 177.639 177.300 0.045 0.000 1.193 126 P CA 0.756 63.882 63.100 0.043 0.000 0.765 126 P CB 0.547 32.264 31.700 0.029 0.000 0.823 127 G N 1.838 110.672 108.800 0.056 0.000 2.179 127 G HA2 -0.169 3.793 3.960 0.003 0.000 0.260 127 G HA3 -0.169 3.793 3.960 0.003 0.000 0.260 127 G C 0.646 175.575 174.900 0.049 0.000 0.977 127 G CA -0.214 44.916 45.100 0.051 0.000 0.641 127 G HN 0.891 nan 8.290 nan 0.000 0.533 128 G N -0.538 108.297 108.800 0.058 0.000 2.636 128 G HA2 0.563 4.525 3.960 0.003 0.000 0.246 128 G HA3 0.563 4.525 3.960 0.003 0.000 0.246 128 G C 0.023 174.938 174.900 0.025 0.000 1.216 128 G CA -0.258 44.867 45.100 0.042 0.000 0.854 128 G HN 0.586 nan 8.290 nan 0.000 0.572 129 R N -0.613 119.883 120.500 -0.006 0.000 2.621 129 R HA 0.541 4.883 4.340 0.003 0.000 0.292 129 R C -0.591 175.665 176.300 -0.075 0.000 0.969 129 R CA -0.552 55.525 56.100 -0.037 0.000 0.887 129 R CB 2.292 32.583 30.300 -0.016 0.000 1.180 129 R HN 0.398 nan 8.270 nan 0.000 0.450 130 I N 3.753 124.239 120.570 -0.139 0.000 2.433 130 I HA 0.480 4.652 4.170 0.003 0.000 0.292 130 I C -0.594 175.478 176.117 -0.074 0.000 1.001 130 I CA -0.785 60.428 61.300 -0.145 0.000 1.119 130 I CB 1.742 39.570 38.000 -0.286 0.000 1.289 130 I HN 0.426 nan 8.210 nan 0.000 0.438 131 I N 6.319 126.867 120.570 -0.037 0.000 2.478 131 I HA 0.358 4.530 4.170 0.003 0.000 0.287 131 I C -0.734 175.380 176.117 -0.005 0.000 1.042 131 I CA -0.683 60.622 61.300 0.008 0.000 1.067 131 I CB 2.164 40.163 38.000 -0.002 0.000 1.233 131 I HN 0.154 nan 8.210 nan 0.000 0.431 132 V N 4.602 124.519 119.914 0.004 0.000 2.435 132 V HA 0.400 4.522 4.120 0.003 0.000 0.290 132 V C 0.189 176.288 176.094 0.009 0.000 1.030 132 V CA -0.439 61.859 62.300 -0.004 0.000 0.881 132 V CB 1.837 33.650 31.823 -0.017 0.000 0.983 132 V HN 0.677 nan 8.190 nan 0.000 0.445 133 T N 4.797 119.352 114.554 0.002 0.000 2.744 133 T HA 0.638 4.990 4.350 0.003 0.000 0.291 133 T C 0.042 174.744 174.700 0.004 0.000 0.957 133 T CA -0.131 61.970 62.100 0.002 0.000 1.002 133 T CB 1.036 69.899 68.868 -0.009 0.000 0.919 133 T HN 0.905 nan 8.240 nan 0.000 0.468 134 A N 3.887 126.713 122.820 0.009 0.000 2.330 134 A HA 0.688 5.010 4.320 0.003 0.000 0.313 134 A C 0.398 177.988 177.584 0.011 0.000 1.124 134 A CA -0.587 51.457 52.037 0.012 0.000 0.774 134 A CB 0.511 19.523 19.000 0.019 0.000 1.198 134 A HN 0.705 nan 8.150 nan 0.000 0.465 135 I N 1.639 122.214 120.570 0.009 0.000 3.718 135 I HA 0.161 4.333 4.170 0.003 0.000 0.297 135 I C 0.531 176.654 176.117 0.011 0.000 1.220 135 I CA 0.811 62.115 61.300 0.006 0.000 1.381 135 I CB -0.720 37.280 38.000 0.000 0.000 1.238 135 I HN 0.520 nan 8.210 nan 0.000 0.448 136 L N 1.018 122.250 121.223 0.015 0.000 2.350 136 L HA 0.177 4.519 4.340 0.003 0.000 0.275 136 L C 1.433 178.320 176.870 0.029 0.000 1.099 136 L CA -0.400 54.452 54.840 0.019 0.000 0.808 136 L CB 1.376 43.447 42.059 0.020 0.000 1.149 136 L HN 0.027 nan 8.230 nan 0.000 0.442 137 L N 1.993 123.232 121.223 0.027 0.000 2.131 137 L HA -0.170 4.172 4.340 0.003 0.000 0.210 137 L C 2.039 178.948 176.870 0.066 0.000 1.092 137 L CA 1.901 56.763 54.840 0.036 0.000 0.759 137 L CB -0.404 41.664 42.059 0.015 0.000 0.903 137 L HN 0.646 nan 8.230 nan 0.000 0.435 138 E N -0.922 119.313 120.200 0.059 0.000 2.152 138 E HA -0.114 4.238 4.350 0.003 0.000 0.192 138 E C 2.037 178.715 176.600 0.129 0.000 0.983 138 E CA 1.558 58.014 56.400 0.095 0.000 0.818 138 E CB -0.474 29.261 29.700 0.059 0.000 0.758 138 E HN 0.477 nan 8.360 nan 0.000 0.467 139 T N 1.010 115.612 114.554 0.079 0.000 2.777 139 T HA -0.121 4.231 4.350 0.003 0.000 0.266 139 T C 1.550 176.286 174.700 0.060 0.000 1.040 139 T CA 1.237 63.372 62.100 0.059 0.000 1.141 139 T CB -0.130 68.759 68.868 0.034 0.000 0.868 139 T HN 0.117 nan 8.240 nan 0.000 0.444 140 K N 0.429 120.873 120.400 0.073 0.000 2.032 140 K HA -0.084 4.238 4.320 0.003 0.000 0.209 140 K C 1.998 178.646 176.600 0.080 0.000 1.048 140 K CA 1.406 57.731 56.287 0.064 0.000 0.927 140 K CB -0.371 32.172 32.500 0.071 0.000 0.712 140 K HN 0.279 nan 8.250 nan 0.000 0.441 141 F N 2.347 122.294 119.950 -0.006 0.000 2.084 141 F HA -0.181 4.347 4.527 0.002 0.000 0.296 141 F C 2.465 178.263 175.800 -0.004 0.000 1.111 141 F CA 1.740 59.736 58.000 -0.006 0.000 1.224 141 F CB -0.248 38.749 39.000 -0.004 0.000 0.991 141 F HN -0.015 nan 8.300 nan 0.000 0.471 142 E N 1.362 121.588 120.200 0.044 0.000 2.085 142 E HA -0.080 4.272 4.350 0.003 0.000 0.194 142 E C 1.174 177.705 176.600 -0.115 0.000 0.994 142 E CA 0.974 57.349 56.400 -0.042 0.000 0.801 142 E CB -0.596 29.149 29.700 0.075 0.000 0.743 142 E HN 0.438 nan 8.360 nan 0.000 0.453 146 C N 1.967 121.204 119.300 -0.106 0.000 2.388 146 C HA -0.115 4.347 4.460 0.003 0.000 0.277 146 C C 2.551 177.555 174.990 0.023 0.000 1.210 146 C CA 1.325 60.325 59.018 -0.031 0.000 1.743 146 C CB -1.221 26.510 27.740 -0.014 0.000 2.047 146 C HN 0.458 nan 8.230 nan 0.000 0.458 147 L N 0.215 121.458 121.223 0.033 0.000 2.081 147 L HA -0.218 4.124 4.340 0.003 0.000 0.212 147 L C 2.810 179.789 176.870 0.181 0.000 1.080 147 L CA 1.733 56.664 54.840 0.151 0.000 0.754 147 L CB -0.752 41.321 42.059 0.023 0.000 0.893 147 L HN 0.411 nan 8.230 nan 0.000 0.433 148 R N 0.052 120.578 120.500 0.044 0.000 2.090 148 R HA -0.132 4.210 4.340 0.003 0.000 0.228 148 R C 1.569 177.867 176.300 -0.004 0.000 1.110 148 R CA 1.405 57.514 56.100 0.015 0.000 0.973 148 R CB 0.014 30.291 30.300 -0.038 0.000 0.869 148 R HN 0.294 nan 8.270 nan 0.000 0.440 149 D N 0.334 120.728 120.400 -0.011 0.000 2.348 149 D HA -0.060 4.582 4.640 0.003 0.000 0.216 149 D C 1.239 177.523 176.300 -0.028 0.000 0.970 149 D CA 0.729 54.716 54.000 -0.023 0.000 0.889 149 D CB 0.229 41.015 40.800 -0.024 0.000 0.912 149 D HN 0.302 nan 8.370 nan 0.000 0.524 150 L N -0.745 120.473 121.223 -0.008 0.000 2.628 150 L HA 0.246 4.588 4.340 0.003 0.000 0.229 150 L C 1.274 177.986 176.870 -0.264 0.000 1.137 150 L CA 0.100 54.898 54.840 -0.069 0.000 0.909 150 L CB 0.173 42.273 42.059 0.069 0.000 1.137 150 L HN 0.064 nan 8.230 nan 0.000 0.470 151 G N -0.109 108.585 108.800 -0.177 0.000 2.136 151 G HA2 -0.294 3.668 3.960 0.003 0.000 0.242 151 G HA3 -0.294 3.668 3.960 0.003 0.000 0.242 151 G C 0.067 174.813 174.900 -0.257 0.000 0.989 151 G CA -0.291 44.672 45.100 -0.229 0.000 0.682 151 G HN 0.210 nan 8.290 nan 0.000 0.522 152 F N 0.616 120.546 119.950 -0.033 0.000 2.378 152 F HA 0.495 5.024 4.527 0.003 0.000 0.325 152 F C 0.644 176.417 175.800 -0.044 0.000 1.097 152 F CA -0.793 57.187 58.000 -0.032 0.000 1.079 152 F CB 0.897 39.877 39.000 -0.032 0.000 1.240 152 F HN -0.119 nan 8.300 nan 0.000 0.519 153 D N 1.740 122.250 120.400 0.183 0.000 2.313 153 D HA 0.311 4.953 4.640 0.003 0.000 0.239 153 D C -0.605 175.703 176.300 0.014 0.000 1.142 153 D CA 0.121 54.159 54.000 0.063 0.000 0.847 153 D CB 1.629 42.454 40.800 0.042 0.000 1.082 153 D HN 0.045 nan 8.370 nan 0.000 0.480 154 V N 3.668 123.555 119.914 -0.045 0.000 2.612 154 V HA 0.425 4.547 4.120 0.003 0.000 0.301 154 V C 0.447 176.394 176.094 -0.245 0.000 1.046 154 V CA -0.824 61.389 62.300 -0.145 0.000 0.946 154 V CB 1.812 33.570 31.823 -0.108 0.000 1.003 154 V HN 0.443 nan 8.190 nan 0.000 0.459 155 N N 2.615 121.031 118.700 -0.474 0.000 2.455 155 N HA 0.696 5.438 4.740 0.003 0.000 0.278 155 N C -1.338 173.826 175.510 -0.577 0.000 1.291 155 N CA -0.477 52.214 53.050 -0.599 0.000 0.780 155 N CB 3.271 41.144 38.487 -1.023 0.000 1.520 155 N HN 0.682 nan 8.380 nan 0.000 0.486 156 I N -0.020 120.376 120.570 -0.291 0.000 2.692 156 I HA 0.358 4.530 4.170 0.003 0.000 0.293 156 I C -1.403 174.740 176.117 0.043 0.000 1.200 156 I CA -0.188 61.059 61.300 -0.089 0.000 1.036 156 I CB 2.157 40.122 38.000 -0.057 0.000 1.258 156 I HN 0.362 nan 8.210 nan 0.000 0.421 157 T N 5.833 120.463 114.554 0.127 0.000 2.879 157 T HA 0.379 4.731 4.350 0.003 0.000 0.290 157 T C -1.062 173.682 174.700 0.073 0.000 0.993 157 T CA -0.571 61.599 62.100 0.117 0.000 0.975 157 T CB 1.619 70.586 68.868 0.165 0.000 0.981 157 T HN 0.472 nan 8.240 nan 0.000 0.439 158 E N 2.937 123.165 120.200 0.047 0.000 2.156 158 E HA 0.442 4.794 4.350 0.003 0.000 0.279 158 E C -0.736 175.879 176.600 0.024 0.000 0.965 158 E CA -0.550 55.869 56.400 0.032 0.000 0.789 158 E CB 1.889 31.604 29.700 0.026 0.000 1.098 158 E HN 0.460 nan 8.360 nan 0.000 0.397 159 L N 3.118 124.352 121.223 0.017 0.000 2.322 159 L HA 0.417 4.759 4.340 0.003 0.000 0.281 159 L C -0.022 176.852 176.870 0.006 0.000 1.014 159 L CA -0.692 54.154 54.840 0.010 0.000 0.815 159 L CB 1.314 43.375 42.059 0.005 0.000 1.247 159 L HN 0.294 nan 8.230 nan 0.000 0.421 160 N N 4.376 123.079 118.700 0.005 0.000 2.483 160 N HA 0.546 5.288 4.740 0.003 0.000 0.267 160 N C -1.104 174.408 175.510 0.002 0.000 0.998 160 N CA -0.316 52.737 53.050 0.004 0.000 0.918 160 N CB 2.422 40.912 38.487 0.005 0.000 1.215 160 N HN 0.421 nan 8.380 nan 0.000 0.500 161 I N 1.395 121.965 120.570 -0.000 0.000 2.474 161 I HA 0.620 4.792 4.170 0.003 0.000 0.294 161 I C -0.068 176.049 176.117 -0.000 0.000 1.005 161 I CA -0.807 60.492 61.300 -0.001 0.000 1.113 161 I CB 1.987 39.985 38.000 -0.003 0.000 1.289 161 I HN 0.343 nan 8.210 nan 0.000 0.436 162 A N 6.037 128.858 122.820 0.001 0.000 2.374 162 A HA 0.843 5.165 4.320 0.003 0.000 0.305 162 A C -0.736 176.850 177.584 0.002 0.000 1.053 162 A CA -0.709 51.329 52.037 0.001 0.000 0.726 162 A CB 1.285 20.286 19.000 0.002 0.000 1.229 162 A HN 0.748 nan 8.150 nan 0.000 0.431 163 R N 0.936 121.438 120.500 0.003 0.000 2.711 163 R HA 0.604 4.946 4.340 0.003 0.000 0.284 163 R C 0.278 176.580 176.300 0.004 0.000 0.968 163 R CA -0.605 55.497 56.100 0.004 0.000 0.924 163 R CB 2.234 32.537 30.300 0.005 0.000 1.162 163 R HN 0.834 nan 8.270 nan 0.000 0.465 164 G N 1.306 110.109 108.800 0.005 0.000 2.390 164 G HA2 0.236 4.198 3.960 0.003 0.000 0.270 164 G HA3 0.236 4.198 3.960 0.003 0.000 0.270 164 G C -0.667 174.236 174.900 0.005 0.000 1.211 164 G CA -0.421 44.682 45.100 0.005 0.000 0.842 164 G HN 0.418 nan 8.290 nan 0.000 0.519 165 R N 1.977 122.480 120.500 0.005 0.000 2.393 165 R HA 0.537 4.879 4.340 0.003 0.000 0.315 165 R C 0.018 176.321 176.300 0.005 0.000 0.952 165 R CA -0.705 55.399 56.100 0.006 0.000 0.842 165 R CB 1.126 31.430 30.300 0.006 0.000 1.163 165 R HN 0.559 nan 8.270 nan 0.000 0.450 166 A N 6.495 129.318 122.820 0.005 0.000 2.438 166 A HA 0.288 4.610 4.320 0.003 0.000 0.280 166 A C -0.331 177.256 177.584 0.004 0.000 1.160 166 A CA -0.095 51.945 52.037 0.005 0.000 0.821 166 A CB 0.036 19.039 19.000 0.005 0.000 1.101 166 A HN 0.709 nan 8.150 nan 0.000 0.515 167 L N 1.341 122.566 121.223 0.004 0.000 2.298 167 L HA 0.343 4.685 4.340 0.003 0.000 0.268 167 L C 1.229 178.101 176.870 0.003 0.000 1.010 167 L CA -0.832 54.010 54.840 0.004 0.000 0.812 167 L CB 1.089 43.150 42.059 0.003 0.000 1.331 167 L HN 0.772 nan 8.230 nan 0.000 0.450 168 D N 0.316 120.717 120.400 0.003 0.000 2.097 168 D HA -0.136 4.506 4.640 0.003 0.000 0.197 168 D C 1.892 178.194 176.300 0.002 0.000 0.984 168 D CA 1.427 55.429 54.000 0.003 0.000 0.826 168 D CB 0.393 41.194 40.800 0.002 0.000 0.973 168 D HN 0.510 nan 8.370 nan 0.000 0.460 169 R N 0.179 120.680 120.500 0.002 0.000 2.189 169 R HA 0.103 4.445 4.340 0.003 0.000 0.223 169 R C 1.192 177.494 176.300 0.002 0.000 1.092 169 R CA 0.970 57.071 56.100 0.002 0.000 0.989 169 R CB 0.006 30.307 30.300 0.002 0.000 0.876 169 R HN 0.144 nan 8.270 nan 0.000 0.457 170 G N -0.830 107.972 108.800 0.002 0.000 2.351 170 G HA2 0.095 4.057 3.960 0.003 0.000 0.279 170 G HA3 0.095 4.057 3.960 0.003 0.000 0.279 170 G C -1.164 173.738 174.900 0.003 0.000 1.297 170 G CA -0.441 44.661 45.100 0.002 0.000 0.886 170 G HN 0.058 nan 8.290 nan 0.000 0.493 175 S N 4.325 120.026 115.700 0.001 0.000 2.601 175 S HA 0.652 5.124 4.470 0.003 0.000 0.271 175 S C -0.109 174.490 174.600 -0.001 0.000 1.305 175 S CA -0.747 57.453 58.200 0.000 0.000 1.022 175 S CB 0.895 64.095 63.200 0.000 0.000 0.940 175 S HN 0.553 nan 8.310 nan 0.000 0.525 176 R N 1.933 122.432 120.500 -0.002 0.000 2.732 176 R HA 0.397 4.739 4.340 0.003 0.000 0.278 176 R C -0.488 175.809 176.300 -0.004 0.000 0.976 176 R CA -0.881 55.216 56.100 -0.005 0.000 0.963 176 R CB 0.501 30.797 30.300 -0.007 0.000 1.150 176 R HN 0.556 nan 8.270 nan 0.000 0.478 177 N N 2.322 121.018 118.700 -0.006 0.000 2.492 177 N HA 0.148 4.890 4.740 0.003 0.000 0.260 177 N C -2.257 173.251 175.510 -0.003 0.000 1.215 177 N CA -1.136 51.912 53.050 -0.004 0.000 0.923 177 N CB -0.101 38.383 38.487 -0.005 0.000 1.092 177 N HN 0.163 nan 8.380 nan 0.000 0.448 178 P HA 0.058 nan 4.420 nan 0.000 0.266 178 P C -0.696 176.606 177.300 0.003 0.000 1.195 178 P CA 0.027 63.129 63.100 0.003 0.000 0.768 178 P CB 0.591 32.294 31.700 0.006 0.000 0.838 179 V N 2.122 122.039 119.914 0.004 0.000 2.588 179 V HA 0.694 4.816 4.120 0.003 0.000 0.304 179 V C -0.019 176.083 176.094 0.013 0.000 1.042 179 V CA -0.846 61.457 62.300 0.004 0.000 0.877 179 V CB 1.842 33.662 31.823 -0.004 0.000 0.996 179 V HN 0.665 nan 8.190 nan 0.000 0.425 180 A N 5.328 128.159 122.820 0.019 0.000 2.337 180 A HA 0.925 5.247 4.320 0.003 0.000 0.329 180 A C -0.952 176.656 177.584 0.039 0.000 1.146 180 A CA -0.568 51.487 52.037 0.031 0.000 0.800 180 A CB 0.962 19.980 19.000 0.030 0.000 1.220 180 A HN 0.802 nan 8.150 nan 0.000 0.472 181 L N 2.853 124.118 121.223 0.069 0.000 2.319 181 L HA 0.452 4.794 4.340 0.003 0.000 0.281 181 L C -1.235 175.731 176.870 0.160 0.000 1.005 181 L CA -0.482 54.420 54.840 0.103 0.000 0.828 181 L CB 1.459 43.580 42.059 0.103 0.000 1.227 181 L HN 0.565 nan 8.230 nan 0.000 0.415 182 I N 4.452 125.078 120.570 0.093 0.000 2.321 182 I HA 0.347 4.519 4.170 0.003 0.000 0.291 182 I C -0.500 175.649 176.117 0.054 0.000 0.998 182 I CA -0.248 61.056 61.300 0.008 0.000 1.227 182 I CB 0.901 38.876 38.000 -0.042 0.000 1.368 182 I HN 0.340 nan 8.210 nan 0.000 0.466 183 Y N 2.591 122.850 120.300 -0.068 0.000 2.553 183 Y HA 0.837 5.388 4.550 0.002 0.000 0.347 183 Y C -0.136 175.702 175.900 -0.104 0.000 1.019 183 Y CA -1.320 56.725 58.100 -0.092 0.000 1.032 183 Y CB 0.832 39.252 38.460 -0.067 0.000 1.284 183 Y HN 0.543 nan 8.280 nan 0.000 0.466 184 T N -0.461 114.061 114.554 -0.054 0.000 2.918 184 T HA 0.660 5.012 4.350 0.003 0.000 0.283 184 T C 0.690 175.415 174.700 0.042 0.000 1.001 184 T CA -0.262 61.767 62.100 -0.119 0.000 1.041 184 T CB 1.128 69.751 68.868 -0.409 0.000 1.028 184 T HN 1.202 nan 8.240 nan 0.000 0.511 185 G N 0.467 109.306 108.800 0.066 0.000 2.630 185 G HA2 0.428 4.390 3.960 0.003 0.000 0.236 185 G HA3 0.428 4.390 3.960 0.003 0.000 0.236 185 G C -0.040 174.917 174.900 0.096 0.000 1.248 185 G CA -0.632 44.529 45.100 0.102 0.000 0.844 185 G HN 0.777 nan 8.290 nan 0.000 0.588 186 V N 0.000 119.965 119.914 0.085 0.000 2.409 186 V HA 0.000 4.122 4.120 0.003 0.000 0.244 186 V CA 0.000 62.337 62.300 0.062 0.000 1.235 186 V CB 0.000 31.849 31.823 0.044 0.000 1.184 186 V HN 0.000 nan 8.190 nan 0.000 0.556