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 1wpt_1_B DATA FIRST_RESID 5 DATA SEQUENCE KERRIGRLSV LLLLNEAEES TQVEELERDG WKVCLGKVGS MDAHKVIAAI DATA SEQUENCE ETASKKSGVI QSEGYRESHA LYHATMEALH GVTRGEMLLG SLLRTVGLRF DATA SEQUENCE AVLRGNPYES EAEGDWIAVS LYGTIGAPIK GLEHETFGVG INHI 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.628 176.600 0.047 0.000 0.988 5 K CA 0.000 56.309 56.287 0.037 0.000 0.838 5 K CB 0.000 32.525 32.500 0.041 0.000 1.064 6 E N 1.011 121.242 120.200 0.052 0.000 2.235 6 E HA 0.599 4.949 4.350 -0.000 0.000 0.265 6 E C -0.378 176.288 176.600 0.110 0.000 0.940 6 E CA -1.109 55.327 56.400 0.060 0.000 0.819 6 E CB 2.356 32.074 29.700 0.032 0.000 1.206 6 E HN 0.453 nan 8.360 nan 0.000 0.409 7 R N 1.422 122.004 120.500 0.137 0.000 3.585 7 R HA 0.190 4.530 4.340 -0.000 0.000 0.324 7 R C -0.400 176.038 176.300 0.231 0.000 1.372 7 R CA -0.277 55.986 56.100 0.272 0.000 1.291 7 R CB 0.228 30.677 30.300 0.247 0.000 1.470 7 R HN 0.263 nan 8.270 nan 0.000 0.633 8 R N 1.187 121.739 120.500 0.087 0.000 2.235 8 R HA 0.132 4.472 4.340 -0.000 0.000 0.338 8 R C 1.325 177.548 176.300 -0.128 0.000 1.087 8 R CA -0.146 55.937 56.100 -0.028 0.000 0.948 8 R CB 0.778 31.047 30.300 -0.051 0.000 1.099 8 R HN 0.315 nan 8.270 nan 0.000 0.483 9 I N 2.428 122.901 120.570 -0.162 0.000 2.286 9 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 9 I C 1.808 177.759 176.117 -0.277 0.000 1.115 9 I CA 1.749 62.817 61.300 -0.387 0.000 1.392 9 I CB 0.007 37.899 38.000 -0.180 0.000 1.065 9 I HN 0.766 nan 8.210 nan 0.000 0.418 10 G N 0.512 109.207 108.800 -0.175 0.000 2.434 10 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.214 10 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.214 10 G C 1.748 176.592 174.900 -0.093 0.000 1.202 10 G CA 0.804 45.837 45.100 -0.112 0.000 0.788 10 G HN 0.369 nan 8.290 nan 0.000 0.539 11 R N -0.019 120.428 120.500 -0.088 0.000 2.096 11 R HA -0.056 4.284 4.340 -0.000 0.000 0.240 11 R C 2.622 178.865 176.300 -0.095 0.000 1.139 11 R CA 1.499 57.560 56.100 -0.065 0.000 0.952 11 R CB -0.435 29.829 30.300 -0.060 0.000 0.854 11 R HN 0.401 nan 8.270 nan 0.000 0.436 12 L N 0.013 121.135 121.223 -0.169 0.000 2.017 12 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 12 L C 2.629 179.385 176.870 -0.189 0.000 1.073 12 L CA 1.526 56.231 54.840 -0.225 0.000 0.745 12 L CB -0.455 41.344 42.059 -0.433 0.000 0.894 12 L HN 0.215 nan 8.230 nan 0.000 0.432 13 S N -0.419 115.168 115.700 -0.188 0.000 2.368 13 S HA -0.202 4.268 4.470 -0.000 0.000 0.226 13 S C 1.992 176.565 174.600 -0.045 0.000 1.044 13 S CA 1.710 59.842 58.200 -0.114 0.000 1.062 13 S CB -0.358 62.790 63.200 -0.087 0.000 0.931 13 S HN 0.195 nan 8.310 nan 0.000 0.440 14 V N 1.908 121.818 119.914 -0.006 0.000 2.343 14 V HA -0.141 3.979 4.120 -0.000 0.000 0.247 14 V C 2.169 178.273 176.094 0.015 0.000 1.051 14 V CA 1.451 63.795 62.300 0.073 0.000 1.036 14 V CB -0.761 31.167 31.823 0.175 0.000 0.654 14 V HN 0.396 nan 8.190 nan 0.000 0.451 15 L N -0.832 120.374 121.223 -0.029 0.000 2.046 15 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 15 L C 2.456 179.295 176.870 -0.051 0.000 1.077 15 L CA 1.309 56.119 54.840 -0.049 0.000 0.747 15 L CB -0.544 41.480 42.059 -0.059 0.000 0.896 15 L HN 0.333 nan 8.230 nan 0.000 0.432 16 L N -0.282 120.907 121.223 -0.058 0.000 2.017 16 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 16 L C 2.334 179.183 176.870 -0.036 0.000 1.073 16 L CA 1.566 56.375 54.840 -0.052 0.000 0.745 16 L CB -0.449 41.572 42.059 -0.064 0.000 0.894 16 L HN 0.126 nan 8.230 nan 0.000 0.432 17 L N -0.768 120.444 121.223 -0.018 0.000 2.017 17 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 17 L C 2.120 178.975 176.870 -0.025 0.000 1.073 17 L CA 1.879 56.723 54.840 0.006 0.000 0.745 17 L CB -0.535 41.559 42.059 0.059 0.000 0.894 17 L HN 0.267 nan 8.230 nan 0.000 0.432 18 L N -0.754 120.431 121.223 -0.062 0.000 2.552 18 L HA -0.001 4.339 4.340 -0.000 0.000 0.227 18 L C -0.043 176.759 176.870 -0.113 0.000 1.146 18 L CA 0.238 54.988 54.840 -0.149 0.000 0.858 18 L CB -0.613 41.336 42.059 -0.183 0.000 0.969 18 L HN 0.353 nan 8.230 nan 0.000 0.451 19 N N -0.019 118.639 118.700 -0.070 0.000 2.564 19 N HA 0.084 4.824 4.740 -0.000 0.000 0.248 19 N C 0.680 176.166 175.510 -0.039 0.000 0.986 19 N CA -0.248 52.770 53.050 -0.054 0.000 0.921 19 N CB 1.076 39.535 38.487 -0.047 0.000 1.136 19 N HN 0.126 nan 8.380 nan 0.000 0.509 20 E N 1.108 121.289 120.200 -0.032 0.000 2.170 20 E HA 0.046 4.396 4.350 -0.000 0.000 0.191 20 E C 0.270 176.858 176.600 -0.020 0.000 0.981 20 E CA 0.015 56.402 56.400 -0.021 0.000 0.830 20 E CB 0.190 29.884 29.700 -0.009 0.000 0.775 20 E HN 0.431 nan 8.360 nan 0.000 0.470 21 A N 2.579 125.387 122.820 -0.020 0.000 2.524 21 A HA -0.025 4.295 4.320 -0.000 0.000 0.250 21 A C 0.130 177.704 177.584 -0.016 0.000 1.078 21 A CA -0.159 51.868 52.037 -0.017 0.000 0.761 21 A CB -0.100 18.890 19.000 -0.017 0.000 1.012 21 A HN 0.219 nan 8.150 nan 0.000 0.500 22 E N 1.223 121.415 120.200 -0.013 0.000 2.199 22 E HA -0.244 4.106 4.350 -0.000 0.000 0.208 22 E C 1.029 177.621 176.600 -0.012 0.000 1.310 22 E CA 1.209 57.602 56.400 -0.011 0.000 0.709 22 E CB -1.764 27.931 29.700 -0.009 0.000 1.127 22 E HN 1.015 nan 8.360 nan 0.000 0.354 23 E N -0.645 119.546 120.200 -0.016 0.000 2.204 23 E HA -0.223 4.127 4.350 -0.000 0.000 0.195 23 E C 1.649 178.242 176.600 -0.011 0.000 0.990 23 E CA 1.486 57.875 56.400 -0.018 0.000 0.821 23 E CB -0.205 29.480 29.700 -0.025 0.000 0.750 23 E HN 0.409 nan 8.360 nan 0.000 0.477 24 S N 1.807 117.502 115.700 -0.007 0.000 2.359 24 S HA -0.263 4.207 4.470 -0.000 0.000 0.223 24 S C 2.394 176.996 174.600 0.004 0.000 1.039 24 S CA 2.188 60.387 58.200 -0.001 0.000 1.042 24 S CB -1.400 61.800 63.200 -0.001 0.000 0.915 24 S HN 0.570 nan 8.310 nan 0.000 0.439 25 T N -0.702 113.853 114.554 0.002 0.000 2.812 25 T HA -0.064 4.286 4.350 -0.000 0.000 0.264 25 T C 2.035 176.739 174.700 0.007 0.000 1.042 25 T CA 1.249 63.352 62.100 0.006 0.000 1.140 25 T CB -0.695 68.174 68.868 0.003 0.000 0.870 25 T HN 0.503 nan 8.240 nan 0.000 0.445 26 Q N 0.384 120.184 119.800 -0.000 0.000 2.050 26 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 26 Q C 2.425 178.428 176.000 0.005 0.000 0.980 26 Q CA 1.600 57.401 55.803 -0.004 0.000 0.840 26 Q CB -0.306 28.422 28.738 -0.017 0.000 0.898 26 Q HN 0.472 nan 8.270 nan 0.000 0.424 27 V N 1.020 120.938 119.914 0.006 0.000 2.358 27 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 27 V C 2.197 178.315 176.094 0.040 0.000 1.047 27 V CA 1.681 63.993 62.300 0.020 0.000 1.035 27 V CB -0.481 31.352 31.823 0.016 0.000 0.658 27 V HN 0.376 nan 8.190 nan 0.000 0.452 28 E N 0.148 120.367 120.200 0.032 0.000 2.058 28 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 28 E C 2.234 178.865 176.600 0.051 0.000 0.997 28 E CA 1.667 58.089 56.400 0.037 0.000 0.801 28 E CB -0.156 29.559 29.700 0.025 0.000 0.746 28 E HN 0.705 nan 8.360 nan 0.000 0.450 29 E N 0.166 120.395 120.200 0.049 0.000 2.110 29 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 29 E C 2.084 178.752 176.600 0.114 0.000 0.988 29 E CA 0.614 57.052 56.400 0.064 0.000 0.804 29 E CB -0.001 29.728 29.700 0.048 0.000 0.745 29 E HN 0.062 nan 8.360 nan 0.000 0.458 30 L N 1.160 122.456 121.223 0.123 0.000 2.072 30 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 30 L C 2.042 179.086 176.870 0.289 0.000 1.079 30 L CA 1.631 56.607 54.840 0.226 0.000 0.752 30 L CB -0.438 41.674 42.059 0.089 0.000 0.906 30 L HN 0.073 nan 8.230 nan 0.000 0.436 31 E N -0.826 119.475 120.200 0.168 0.000 2.107 31 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 31 E C 2.214 178.871 176.600 0.095 0.000 0.982 31 E CA 0.510 56.992 56.400 0.136 0.000 0.809 31 E CB -0.105 29.649 29.700 0.089 0.000 0.756 31 E HN 0.331 nan 8.360 nan 0.000 0.459 32 R N 1.078 121.628 120.500 0.083 0.000 2.235 32 R HA -0.109 4.231 4.340 -0.000 0.000 0.213 32 R C 0.731 177.053 176.300 0.036 0.000 1.059 32 R CA 0.896 57.025 56.100 0.048 0.000 0.997 32 R CB 0.217 30.543 30.300 0.043 0.000 0.884 32 R HN -0.051 nan 8.270 nan 0.000 0.462 33 D N -0.367 120.078 120.400 0.076 0.000 2.738 33 D HA 0.120 4.760 4.640 -0.000 0.000 0.246 33 D C -0.070 176.137 176.300 -0.155 0.000 1.270 33 D CA 0.285 54.300 54.000 0.024 0.000 0.833 33 D CB 0.146 41.036 40.800 0.151 0.000 1.040 33 D HN 0.364 nan 8.370 nan 0.000 0.487 34 G N 0.835 109.557 108.800 -0.130 0.000 2.273 34 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.280 34 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.280 34 G C -0.259 174.445 174.900 -0.327 0.000 1.047 34 G CA 0.164 45.125 45.100 -0.233 0.000 0.869 34 G HN 0.320 nan 8.290 nan 0.000 0.502 35 W N -0.769 120.547 121.300 0.026 0.000 2.761 35 W HA 0.688 5.348 4.660 -0.000 0.000 0.340 35 W C 0.217 176.758 176.519 0.037 0.000 1.072 35 W CA -1.239 56.128 57.345 0.037 0.000 1.215 35 W CB 1.439 30.918 29.460 0.033 0.000 1.420 35 W HN -0.170 nan 8.180 nan 0.000 0.519 36 K N 2.200 122.801 120.400 0.335 0.000 2.185 36 K HA 0.634 4.954 4.320 -0.000 0.000 0.269 36 K C -0.519 176.195 176.600 0.190 0.000 0.987 36 K CA -0.670 55.739 56.287 0.203 0.000 0.865 36 K CB 1.683 34.279 32.500 0.161 0.000 1.090 36 K HN 0.297 nan 8.250 nan 0.000 0.450 37 V N 0.470 120.465 119.914 0.136 0.000 3.166 37 V HA 0.579 4.699 4.120 -0.000 0.000 0.317 37 V C -0.395 175.757 176.094 0.097 0.000 1.136 37 V CA -0.889 61.471 62.300 0.101 0.000 1.035 37 V CB 2.159 34.026 31.823 0.073 0.000 1.110 37 V HN 0.942 nan 8.190 nan 0.000 0.450 38 C N 2.229 121.586 119.300 0.096 0.000 3.181 38 C HA 0.498 4.958 4.460 -0.000 0.000 0.414 38 C C -1.379 173.692 174.990 0.134 0.000 1.016 38 C CA -0.435 58.660 59.018 0.129 0.000 1.287 38 C CB -0.838 27.008 27.740 0.177 0.000 1.665 38 C HN 0.839 nan 8.230 nan 0.000 0.549 39 L N 5.447 126.679 121.223 0.016 0.000 2.304 39 L HA 1.012 5.352 4.340 -0.000 0.000 0.268 39 L C 0.920 177.492 176.870 -0.497 0.000 1.010 39 L CA 0.385 55.104 54.840 -0.202 0.000 0.813 39 L CB 2.089 44.052 42.059 -0.160 0.000 1.315 39 L HN 0.976 nan 8.230 nan 0.000 0.445 40 G N 0.325 108.471 108.800 -1.090 0.000 2.435 40 G HA2 0.415 4.375 3.960 -0.000 0.000 0.296 40 G HA3 0.415 4.375 3.960 -0.000 0.000 0.296 40 G C -2.081 172.273 174.900 -0.910 0.000 1.240 40 G CA -0.416 44.011 45.100 -1.121 0.000 0.872 40 G HN 0.497 nan 8.290 nan 0.000 0.480 41 K N -1.246 118.907 120.400 -0.411 0.000 2.639 41 K HA 0.572 4.892 4.320 -0.000 0.000 0.279 41 K C -2.079 174.607 176.600 0.144 0.000 0.976 41 K CA -0.613 55.629 56.287 -0.075 0.000 0.861 41 K CB 2.375 34.830 32.500 -0.076 0.000 1.436 41 K HN 0.675 nan 8.250 nan 0.000 0.400 42 V N 1.044 121.048 119.914 0.150 0.000 2.851 42 V HA 0.391 4.511 4.120 -0.000 0.000 0.307 42 V C 0.605 176.741 176.094 0.071 0.000 1.129 42 V CA -0.459 61.918 62.300 0.128 0.000 0.932 42 V CB 1.850 33.768 31.823 0.158 0.000 1.024 42 V HN 0.989 nan 8.190 nan 0.000 0.426 43 G N 1.310 110.138 108.800 0.047 0.000 3.141 43 G HA2 0.218 4.178 3.960 -0.000 0.000 0.218 43 G HA3 0.218 4.178 3.960 -0.000 0.000 0.218 43 G C 0.450 175.363 174.900 0.022 0.000 1.170 43 G CA 0.683 45.799 45.100 0.027 0.000 0.769 43 G HN 0.615 nan 8.290 nan 0.000 0.546 44 S N -0.684 115.033 115.700 0.029 0.000 2.566 44 S HA 0.581 5.051 4.470 -0.000 0.000 0.298 44 S C 0.529 175.143 174.600 0.024 0.000 1.083 44 S CA -0.752 57.461 58.200 0.021 0.000 0.978 44 S CB 1.741 64.952 63.200 0.018 0.000 1.073 44 S HN 0.071 nan 8.310 nan 0.000 0.491 45 M N 2.309 121.919 119.600 0.016 0.000 2.313 45 M HA 0.277 4.757 4.480 -0.000 0.000 0.273 45 M C -0.186 176.120 176.300 0.011 0.000 1.049 45 M CA -0.092 55.215 55.300 0.011 0.000 1.004 45 M CB 0.119 32.721 32.600 0.003 0.000 1.461 45 M HN 0.772 nan 8.290 nan 0.000 0.514 46 D N 1.085 121.497 120.400 0.021 0.000 2.450 46 D HA 0.146 4.786 4.640 -0.000 0.000 0.247 46 D C 1.125 177.457 176.300 0.054 0.000 1.162 46 D CA 0.604 54.625 54.000 0.035 0.000 0.879 46 D CB 1.266 42.092 40.800 0.043 0.000 1.163 46 D HN 0.337 nan 8.370 nan 0.000 0.472 47 A N 4.478 127.330 122.820 0.053 0.000 1.859 47 A HA -0.325 3.995 4.320 -0.000 0.000 0.218 47 A C 2.059 179.725 177.584 0.137 0.000 1.242 47 A CA 2.315 54.394 52.037 0.070 0.000 0.661 47 A CB -1.501 17.537 19.000 0.063 0.000 0.842 47 A HN 0.975 nan 8.150 nan 0.000 0.455 48 H N -0.516 118.578 119.070 0.041 0.000 2.330 48 H HA -0.304 4.252 4.556 -0.000 0.000 0.290 48 H C 2.452 177.795 175.328 0.024 0.000 1.111 48 H CA 2.846 58.917 56.048 0.038 0.000 1.226 48 H CB 0.003 29.781 29.762 0.026 0.000 1.355 48 H HN 0.547 nan 8.280 nan 0.000 0.485 49 K N 0.264 120.732 120.400 0.113 0.000 2.001 49 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 49 K C 2.320 178.938 176.600 0.030 0.000 1.048 49 K CA 1.395 57.694 56.287 0.020 0.000 0.932 49 K CB -1.019 31.486 32.500 0.008 0.000 0.715 49 K HN 0.217 nan 8.250 nan 0.000 0.437 50 V N 1.256 121.191 119.914 0.036 0.000 2.255 50 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 50 V C 2.636 178.709 176.094 -0.034 0.000 1.051 50 V CA 1.991 64.292 62.300 0.001 0.000 1.018 50 V CB -0.586 31.237 31.823 0.000 0.000 0.641 50 V HN 0.709 nan 8.190 nan 0.000 0.445 51 I N 1.032 121.616 120.570 0.023 0.000 2.286 51 I HA -0.126 4.044 4.170 -0.000 0.000 0.248 51 I C 2.269 178.400 176.117 0.023 0.000 1.115 51 I CA 1.963 63.284 61.300 0.035 0.000 1.392 51 I CB -0.751 37.342 38.000 0.156 0.000 1.065 51 I HN 0.110 nan 8.210 nan 0.000 0.418 52 A N 1.183 124.033 122.820 0.049 0.000 1.841 52 A HA 0.017 4.337 4.320 -0.000 0.000 0.214 52 A C 2.600 180.175 177.584 -0.015 0.000 1.195 52 A CA 2.120 54.175 52.037 0.028 0.000 0.611 52 A CB -1.572 17.441 19.000 0.021 0.000 0.835 52 A HN 0.632 nan 8.150 nan 0.000 0.443 53 A N 0.037 122.842 122.820 -0.024 0.000 1.884 53 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 53 A C 2.177 179.691 177.584 -0.116 0.000 1.197 53 A CA 1.856 53.880 52.037 -0.020 0.000 0.637 53 A CB -0.791 18.226 19.000 0.027 0.000 0.827 53 A HN 0.522 nan 8.150 nan 0.000 0.450 54 I N -0.901 119.484 120.570 -0.308 0.000 2.142 54 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 54 I C 2.665 178.652 176.117 -0.218 0.000 1.078 54 I CA 1.894 62.876 61.300 -0.530 0.000 1.343 54 I CB -0.478 37.171 38.000 -0.585 0.000 1.046 54 I HN 0.571 nan 8.210 nan 0.000 0.405 55 E N 0.524 120.655 120.200 -0.115 0.000 2.097 55 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 55 E C 2.047 178.632 176.600 -0.025 0.000 1.000 55 E CA 2.132 58.504 56.400 -0.048 0.000 0.804 55 E CB 0.049 29.738 29.700 -0.018 0.000 0.740 55 E HN 0.434 nan 8.360 nan 0.000 0.454 56 T N 0.327 114.871 114.554 -0.017 0.000 2.701 56 T HA -0.056 4.294 4.350 -0.000 0.000 0.263 56 T C 1.850 176.571 174.700 0.034 0.000 1.040 56 T CA 1.352 63.458 62.100 0.010 0.000 1.147 56 T CB -0.294 68.584 68.868 0.016 0.000 0.865 56 T HN 0.340 nan 8.240 nan 0.000 0.426 57 A N 1.121 123.976 122.820 0.059 0.000 2.019 57 A HA -0.061 4.259 4.320 -0.000 0.000 0.219 57 A C 2.511 180.163 177.584 0.113 0.000 1.164 57 A CA 1.743 53.856 52.037 0.127 0.000 0.644 57 A CB -0.587 18.588 19.000 0.292 0.000 0.805 57 A HN 0.441 nan 8.150 nan 0.000 0.449 58 S N -0.625 115.115 115.700 0.066 0.000 2.406 58 S HA -0.033 4.437 4.470 -0.000 0.000 0.224 58 S C 1.890 176.520 174.600 0.050 0.000 1.030 58 S CA 1.125 59.364 58.200 0.065 0.000 0.958 58 S CB -0.086 63.132 63.200 0.031 0.000 0.811 58 S HN 0.621 nan 8.310 nan 0.000 0.489 59 K N 1.623 122.042 120.400 0.032 0.000 2.057 59 K HA -0.102 4.218 4.320 -0.000 0.000 0.206 59 K C 2.171 178.790 176.600 0.031 0.000 1.050 59 K CA 1.303 57.605 56.287 0.025 0.000 0.935 59 K CB -0.139 32.367 32.500 0.011 0.000 0.715 59 K HN 0.303 nan 8.250 nan 0.000 0.439 60 K N 1.165 121.587 120.400 0.037 0.000 2.074 60 K HA -0.116 4.204 4.320 -0.000 0.000 0.209 60 K C 0.648 177.273 176.600 0.041 0.000 1.048 60 K CA 1.688 57.997 56.287 0.037 0.000 0.926 60 K CB -0.065 32.461 32.500 0.044 0.000 0.713 60 K HN -0.009 nan 8.250 nan 0.000 0.444 61 S N -0.747 114.984 115.700 0.051 0.000 2.623 61 S HA 0.394 4.864 4.470 -0.000 0.000 0.278 61 S C 0.917 175.547 174.600 0.051 0.000 1.148 61 S CA -0.575 57.656 58.200 0.053 0.000 1.028 61 S CB 1.105 64.345 63.200 0.066 0.000 1.145 61 S HN 0.362 nan 8.310 nan 0.000 0.523 62 G N -0.036 108.797 108.800 0.055 0.000 3.639 62 G HA2 0.376 4.336 3.960 -0.000 0.000 0.279 62 G HA3 0.376 4.336 3.960 -0.000 0.000 0.279 62 G C 0.486 175.426 174.900 0.067 0.000 1.312 62 G CA -0.359 44.773 45.100 0.054 0.000 1.355 62 G HN 0.362 nan 8.290 nan 0.000 0.595 63 V N 0.808 120.765 119.914 0.070 0.000 2.278 63 V HA 0.169 4.289 4.120 -0.000 0.000 0.238 63 V C 1.320 177.456 176.094 0.070 0.000 1.039 63 V CA 1.316 63.666 62.300 0.083 0.000 1.017 63 V CB -0.413 31.461 31.823 0.084 0.000 0.657 63 V HN 0.563 nan 8.190 nan 0.000 0.462 64 I N -0.727 119.873 120.570 0.051 0.000 2.846 64 I HA 0.569 4.739 4.170 -0.000 0.000 0.307 64 I C -0.462 175.670 176.117 0.025 0.000 1.053 64 I CA -1.047 60.275 61.300 0.037 0.000 1.050 64 I CB 1.870 39.885 38.000 0.025 0.000 1.239 64 I HN 0.336 nan 8.210 nan 0.000 0.439 65 Q N 2.340 122.150 119.800 0.016 0.000 2.296 65 Q HA 0.364 4.704 4.340 -0.000 0.000 0.257 65 Q C -0.571 175.427 176.000 -0.005 0.000 0.942 65 Q CA -0.649 55.158 55.803 0.008 0.000 0.939 65 Q CB 1.133 29.875 28.738 0.008 0.000 1.198 65 Q HN 0.723 nan 8.270 nan 0.000 0.429 66 S N 2.543 118.240 115.700 -0.004 0.000 2.670 66 S HA 0.098 4.568 4.470 -0.000 0.000 0.328 66 S C -0.068 174.522 174.600 -0.017 0.000 1.179 66 S CA -0.221 57.971 58.200 -0.014 0.000 1.194 66 S CB 0.165 63.361 63.200 -0.007 0.000 1.359 66 S HN 0.926 nan 8.310 nan 0.000 0.555 67 E N 1.758 121.942 120.200 -0.028 0.000 2.476 67 E HA 0.199 4.549 4.350 -0.000 0.000 0.267 67 E C 0.568 177.145 176.600 -0.039 0.000 1.111 67 E CA 0.157 56.542 56.400 -0.026 0.000 1.903 67 E CB -0.154 29.536 29.700 -0.016 0.000 3.037 67 E HN 0.677 nan 8.360 nan 0.000 1.041 68 G N -1.170 107.602 108.800 -0.046 0.000 2.453 68 G HA2 0.465 4.425 3.960 -0.000 0.000 0.323 68 G HA3 0.465 4.425 3.960 -0.000 0.000 0.323 68 G C 0.221 175.054 174.900 -0.112 0.000 1.198 68 G CA 0.067 45.131 45.100 -0.060 0.000 0.959 68 G HN 0.285 nan 8.290 nan 0.000 0.482 69 Y N 0.280 120.481 120.300 -0.164 0.000 2.574 69 Y HA -0.022 4.528 4.550 -0.000 0.000 0.294 69 Y C 2.500 178.232 175.900 -0.280 0.000 1.142 69 Y CA 1.929 59.790 58.100 -0.398 0.000 1.314 69 Y CB -0.670 37.492 38.460 -0.497 0.000 0.991 69 Y HN 0.738 nan 8.280 nan 0.000 0.555 70 R N 0.489 120.951 120.500 -0.063 0.000 2.082 70 R HA -0.197 4.143 4.340 -0.000 0.000 0.234 70 R C 2.031 178.345 176.300 0.022 0.000 1.136 70 R CA 2.144 58.260 56.100 0.027 0.000 0.935 70 R CB -0.526 29.786 30.300 0.021 0.000 0.842 70 R HN 0.687 nan 8.270 nan 0.000 0.430 71 E N -0.104 120.091 120.200 -0.008 0.000 2.106 71 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 71 E C 2.057 178.653 176.600 -0.007 0.000 0.984 71 E CA 1.099 57.504 56.400 0.008 0.000 0.806 71 E CB -0.107 29.597 29.700 0.007 0.000 0.750 71 E HN 0.304 nan 8.360 nan 0.000 0.458 72 S N 0.184 115.837 115.700 -0.079 0.000 2.356 72 S HA -0.174 4.296 4.470 -0.000 0.000 0.223 72 S C 1.937 176.496 174.600 -0.069 0.000 1.032 72 S CA 1.043 59.175 58.200 -0.115 0.000 1.005 72 S CB -0.181 62.880 63.200 -0.231 0.000 0.867 72 S HN 0.325 nan 8.310 nan 0.000 0.449 73 H N 1.108 120.159 119.070 -0.031 0.000 2.387 73 H HA 0.092 4.648 4.556 -0.000 0.000 0.299 73 H C 2.443 177.749 175.328 -0.037 0.000 1.090 73 H CA 1.265 57.269 56.048 -0.075 0.000 1.332 73 H CB -0.996 28.730 29.762 -0.059 0.000 1.386 73 H HN 0.503 nan 8.280 nan 0.000 0.516 74 A N 0.937 123.854 122.820 0.162 0.000 1.940 74 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 74 A C 2.527 180.181 177.584 0.117 0.000 1.176 74 A CA 1.399 53.532 52.037 0.160 0.000 0.631 74 A CB -0.717 18.352 19.000 0.114 0.000 0.814 74 A HN 0.310 nan 8.150 nan 0.000 0.446 75 L N -1.709 119.563 121.223 0.081 0.000 2.072 75 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 75 L C 2.286 179.186 176.870 0.050 0.000 1.079 75 L CA 2.224 57.097 54.840 0.056 0.000 0.752 75 L CB -0.826 41.252 42.059 0.032 0.000 0.906 75 L HN 0.527 nan 8.230 nan 0.000 0.436 76 Y N 0.034 120.289 120.300 -0.076 0.000 2.097 76 Y HA -0.340 4.210 4.550 0.000 0.000 0.282 76 Y C 2.546 178.400 175.900 -0.076 0.000 1.152 76 Y CA 2.392 60.426 58.100 -0.110 0.000 1.136 76 Y CB -0.698 37.657 38.460 -0.174 0.000 0.975 76 Y HN 0.435 nan 8.280 nan 0.000 0.498 77 H N -0.717 118.296 119.070 -0.096 0.000 2.387 77 H HA -0.078 4.478 4.556 -0.000 0.000 0.299 77 H C 2.294 177.521 175.328 -0.168 0.000 1.090 77 H CA 0.878 56.804 56.048 -0.204 0.000 1.332 77 H CB -0.160 29.590 29.762 -0.020 0.000 1.386 77 H HN 0.490 nan 8.280 nan 0.000 0.516 78 A N 0.191 123.034 122.820 0.038 0.000 1.930 78 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 78 A C 2.323 179.881 177.584 -0.043 0.000 1.175 78 A CA 1.851 53.898 52.037 0.016 0.000 0.627 78 A CB -0.697 18.334 19.000 0.051 0.000 0.815 78 A HN 0.361 nan 8.150 nan 0.000 0.443 79 T N -0.005 114.499 114.554 -0.085 0.000 2.857 79 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 79 T C 1.966 176.602 174.700 -0.107 0.000 1.048 79 T CA 1.420 63.459 62.100 -0.101 0.000 1.139 79 T CB -0.215 68.587 68.868 -0.110 0.000 0.874 79 T HN 0.259 nan 8.240 nan 0.000 0.455 80 M N 1.237 120.719 119.600 -0.197 0.000 2.086 80 M HA -0.028 4.452 4.480 -0.000 0.000 0.261 80 M C 2.367 178.690 176.300 0.039 0.000 1.067 80 M CA 1.443 56.677 55.300 -0.109 0.000 1.116 80 M CB -1.117 31.282 32.600 -0.336 0.000 1.348 80 M HN 0.352 nan 8.290 nan 0.000 0.407 81 E N 0.203 120.343 120.200 -0.100 0.000 2.085 81 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 81 E C 1.964 178.562 176.600 -0.004 0.000 0.994 81 E CA 1.533 57.878 56.400 -0.092 0.000 0.801 81 E CB 0.043 29.693 29.700 -0.083 0.000 0.743 81 E HN 0.423 nan 8.360 nan 0.000 0.453 82 A N 0.822 123.625 122.820 -0.028 0.000 1.877 82 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 82 A C 2.144 179.715 177.584 -0.022 0.000 1.186 82 A CA 1.368 53.374 52.037 -0.052 0.000 0.620 82 A CB -0.701 18.256 19.000 -0.071 0.000 0.822 82 A HN 0.393 nan 8.150 nan 0.000 0.443 83 L N -0.817 120.412 121.223 0.011 0.000 2.056 83 L HA -0.117 4.223 4.340 -0.000 0.000 0.207 83 L C 2.168 179.046 176.870 0.013 0.000 1.078 83 L CA 2.299 57.143 54.840 0.006 0.000 0.749 83 L CB -0.964 41.093 42.059 -0.002 0.000 0.901 83 L HN 0.526 nan 8.230 nan 0.000 0.433 84 H N -0.955 118.085 119.070 -0.049 0.000 2.492 84 H HA -0.071 4.485 4.556 -0.000 0.000 0.296 84 H C 2.063 177.378 175.328 -0.023 0.000 1.095 84 H CA 1.333 57.361 56.048 -0.033 0.000 1.281 84 H CB -0.402 29.339 29.762 -0.035 0.000 1.374 84 H HN 0.477 nan 8.280 nan 0.000 0.545 85 G N -0.918 107.926 108.800 0.074 0.000 2.426 85 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.214 85 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.214 85 G C 1.706 176.624 174.900 0.029 0.000 1.156 85 G CA 0.616 45.740 45.100 0.040 0.000 0.802 85 G HN 0.306 nan 8.290 nan 0.000 0.534 86 V N 1.738 121.655 119.914 0.005 0.000 2.667 86 V HA -0.040 4.080 4.120 -0.000 0.000 0.252 86 V C 2.271 178.363 176.094 -0.004 0.000 1.065 86 V CA 1.885 64.191 62.300 0.009 0.000 1.083 86 V CB -0.437 31.384 31.823 -0.003 0.000 0.692 86 V HN 0.536 nan 8.190 nan 0.000 0.468 87 T N -1.487 113.051 114.554 -0.028 0.000 3.285 87 T HA 0.335 4.685 4.350 -0.000 0.000 0.232 87 T C 1.514 176.191 174.700 -0.038 0.000 0.973 87 T CA 0.449 62.520 62.100 -0.048 0.000 1.023 87 T CB 0.321 69.130 68.868 -0.098 0.000 1.158 87 T HN 0.414 nan 8.240 nan 0.000 0.590 88 R N 1.536 122.028 120.500 -0.013 0.000 2.196 88 R HA 0.146 4.486 4.340 -0.000 0.000 0.234 88 R C 2.166 178.458 176.300 -0.014 0.000 1.113 88 R CA 2.362 58.461 56.100 -0.002 0.000 0.899 88 R CB -1.606 28.695 30.300 0.001 0.000 0.863 88 R HN 1.061 nan 8.270 nan 0.000 0.430 89 G N -2.679 106.105 108.800 -0.025 0.000 4.062 89 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.171 89 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.171 89 G C 1.169 176.048 174.900 -0.034 0.000 0.858 89 G CA 0.867 45.951 45.100 -0.026 0.000 0.924 89 G HN 0.560 nan 8.290 nan 0.000 0.359 90 E N 0.154 120.325 120.200 -0.049 0.000 2.158 90 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 90 E C 2.112 178.673 176.600 -0.065 0.000 0.982 90 E CA 0.973 57.332 56.400 -0.067 0.000 0.823 90 E CB -0.099 29.534 29.700 -0.112 0.000 0.766 90 E HN 0.433 nan 8.360 nan 0.000 0.468 91 M N 0.389 119.953 119.600 -0.059 0.000 2.562 91 M HA 0.014 4.494 4.480 -0.000 0.000 0.257 91 M C 1.823 178.109 176.300 -0.024 0.000 1.099 91 M CA 0.804 56.083 55.300 -0.035 0.000 1.099 91 M CB 0.105 32.689 32.600 -0.027 0.000 1.427 91 M HN 0.114 nan 8.290 nan 0.000 0.489 92 L N -1.035 120.170 121.223 -0.029 0.000 2.179 92 L HA -0.060 4.280 4.340 -0.000 0.000 0.208 92 L C 2.006 178.865 176.870 -0.017 0.000 1.096 92 L CA 0.340 55.165 54.840 -0.026 0.000 0.779 92 L CB -0.436 41.605 42.059 -0.029 0.000 0.922 92 L HN 0.254 nan 8.230 nan 0.000 0.443 93 L N 0.206 121.419 121.223 -0.017 0.000 2.622 93 L HA 0.097 4.437 4.340 -0.000 0.000 0.233 93 L C 1.331 178.200 176.870 -0.002 0.000 1.156 93 L CA 0.522 55.356 54.840 -0.009 0.000 0.866 93 L CB -0.478 41.575 42.059 -0.010 0.000 0.980 93 L HN 0.046 nan 8.230 nan 0.000 0.448 94 G N -0.600 108.199 108.800 -0.002 0.000 3.727 94 G HA2 0.306 4.266 3.960 -0.000 0.000 0.301 94 G HA3 0.306 4.266 3.960 -0.000 0.000 0.301 94 G C -0.019 174.884 174.900 0.005 0.000 1.128 94 G CA 0.205 45.310 45.100 0.008 0.000 1.545 94 G HN 0.345 nan 8.290 nan 0.000 0.555 95 S N -1.064 114.638 115.700 0.004 0.000 2.514 95 S HA 0.498 4.968 4.470 -0.000 0.000 0.179 95 S C 0.235 174.838 174.600 0.005 0.000 1.409 95 S CA -0.289 57.913 58.200 0.003 0.000 1.138 95 S CB 0.695 63.896 63.200 0.001 0.000 1.217 95 S HN 1.162 nan 8.310 nan 0.000 0.493 96 L N -0.128 121.100 121.223 0.007 0.000 2.745 96 L HA 0.815 5.155 4.340 -0.000 0.000 0.296 96 L C 0.719 177.594 176.870 0.007 0.000 1.362 96 L CA -0.398 54.447 54.840 0.007 0.000 0.724 96 L CB -0.618 41.446 42.059 0.008 0.000 1.069 96 L HN 1.702 nan 8.230 nan 0.000 0.535 97 L N -0.453 120.774 121.223 0.006 0.000 3.844 97 L HA -0.007 4.333 4.340 -0.000 0.000 0.580 97 L C 0.461 177.334 176.870 0.005 0.000 1.156 97 L CA 1.645 56.489 54.840 0.006 0.000 0.848 97 L CB -2.372 39.690 42.059 0.005 0.000 1.283 97 L HN 1.431 nan 8.230 nan 0.000 0.803 98 R N 1.795 122.299 120.500 0.007 0.000 2.607 98 R HA 0.813 5.153 4.340 -0.000 0.000 0.261 98 R C 1.007 177.309 176.300 0.003 0.000 1.051 98 R CA 0.078 56.182 56.100 0.006 0.000 1.110 98 R CB 1.341 31.648 30.300 0.012 0.000 1.158 98 R HN 1.351 nan 8.270 nan 0.000 0.543 99 T N 1.282 115.836 114.554 -0.000 0.000 2.776 99 T HA 0.428 4.778 4.350 -0.000 0.000 0.292 99 T C -0.444 174.253 174.700 -0.006 0.000 0.921 99 T CA -0.482 61.615 62.100 -0.004 0.000 1.038 99 T CB -0.783 68.080 68.868 -0.008 0.000 0.910 99 T HN 0.348 nan 8.240 nan 0.000 0.536 100 V N 2.484 122.396 119.914 -0.004 0.000 2.448 100 V HA 0.933 5.053 4.120 -0.000 0.000 0.295 100 V C 0.305 176.394 176.094 -0.008 0.000 1.025 100 V CA -0.760 61.535 62.300 -0.008 0.000 0.859 100 V CB 1.429 33.251 31.823 -0.001 0.000 0.988 100 V HN 0.903 nan 8.190 nan 0.000 0.431 101 G N 5.671 114.457 108.800 -0.023 0.000 2.788 101 G HA2 0.596 4.556 3.960 -0.000 0.000 0.327 101 G HA3 0.596 4.556 3.960 -0.000 0.000 0.327 101 G C -0.705 174.182 174.900 -0.023 0.000 1.249 101 G CA -0.605 44.486 45.100 -0.016 0.000 1.063 101 G HN 0.767 nan 8.290 nan 0.000 0.497 102 L N 1.858 123.090 121.223 0.015 0.000 2.312 102 L HA 0.589 4.929 4.340 -0.000 0.000 0.281 102 L C 0.593 177.514 176.870 0.083 0.000 1.070 102 L CA -0.855 54.012 54.840 0.044 0.000 0.805 102 L CB 1.751 43.858 42.059 0.080 0.000 1.174 102 L HN 0.395 nan 8.230 nan 0.000 0.434 103 R N 3.192 123.748 120.500 0.094 0.000 2.562 103 R HA 0.606 4.946 4.340 -0.000 0.000 0.298 103 R C -1.473 174.898 176.300 0.119 0.000 0.961 103 R CA -0.513 55.612 56.100 0.043 0.000 0.881 103 R CB 1.624 31.962 30.300 0.064 0.000 1.159 103 R HN 0.462 nan 8.270 nan 0.000 0.450 104 F N 0.954 120.932 119.950 0.047 0.000 2.603 104 F HA 0.874 5.401 4.527 -0.000 0.000 0.317 104 F C -1.591 174.223 175.800 0.023 0.000 1.066 104 F CA -1.243 56.775 58.000 0.031 0.000 0.941 104 F CB 1.800 40.810 39.000 0.017 0.000 1.291 104 F HN 0.543 nan 8.300 nan 0.000 0.472 105 A N 1.955 124.947 122.820 0.286 0.000 2.374 105 A HA 0.794 5.114 4.320 -0.000 0.000 0.305 105 A C -1.873 175.834 177.584 0.205 0.000 1.053 105 A CA -0.797 51.341 52.037 0.169 0.000 0.726 105 A CB 1.498 20.529 19.000 0.053 0.000 1.229 105 A HN 0.867 nan 8.150 nan 0.000 0.431 106 V N 2.483 122.512 119.914 0.193 0.000 2.540 106 V HA 0.644 4.764 4.120 -0.000 0.000 0.302 106 V C -0.942 175.202 176.094 0.083 0.000 1.035 106 V CA -0.503 61.876 62.300 0.131 0.000 0.873 106 V CB 1.503 33.412 31.823 0.144 0.000 0.992 106 V HN 0.809 nan 8.190 nan 0.000 0.428 107 L N 5.029 126.283 121.223 0.051 0.000 2.406 107 L HA 0.715 5.055 4.340 -0.000 0.000 0.272 107 L C -0.505 176.450 176.870 0.142 0.000 0.980 107 L CA -0.219 54.642 54.840 0.036 0.000 0.831 107 L CB 1.555 43.519 42.059 -0.159 0.000 1.253 107 L HN 0.656 nan 8.230 nan 0.000 0.406 108 R N 3.641 124.292 120.500 0.250 0.000 2.513 108 R HA 0.865 5.205 4.340 -0.000 0.000 0.301 108 R C -0.850 175.717 176.300 0.445 0.000 0.968 108 R CA 0.074 56.355 56.100 0.302 0.000 0.872 108 R CB 1.675 32.092 30.300 0.194 0.000 1.177 108 R HN 0.849 nan 8.270 nan 0.000 0.444 109 G N 1.958 111.058 108.800 0.500 0.000 2.510 109 G HA2 0.137 4.097 3.960 -0.000 0.000 0.277 109 G HA3 0.137 4.097 3.960 -0.000 0.000 0.277 109 G C -1.679 173.313 174.900 0.154 0.000 1.223 109 G CA -0.745 44.502 45.100 0.244 0.000 0.887 109 G HN 0.551 nan 8.290 nan 0.000 0.485 110 N N 0.702 119.302 118.700 -0.167 0.000 2.448 110 N HA 0.535 5.275 4.740 -0.000 0.000 0.279 110 N C -2.889 172.654 175.510 0.055 0.000 1.025 110 N CA -1.573 51.514 53.050 0.062 0.000 0.898 110 N CB 2.850 41.387 38.487 0.083 0.000 1.303 110 N HN 0.011 nan 8.380 nan 0.000 0.495 111 P HA 0.022 nan 4.420 nan 0.000 0.263 111 P C -1.202 176.160 177.300 0.103 0.000 1.601 111 P CA 0.131 63.295 63.100 0.106 0.000 1.161 111 P CB -0.463 31.108 31.700 -0.215 0.000 1.730 112 Y N 2.383 122.676 120.300 -0.012 0.000 2.734 112 Y HA 0.063 4.613 4.550 -0.000 0.000 0.353 112 Y C 1.684 177.587 175.900 0.006 0.000 1.244 112 Y CA 0.248 58.346 58.100 -0.003 0.000 1.950 112 Y CB -0.755 37.676 38.460 -0.049 0.000 2.028 112 Y HN 0.317 nan 8.280 nan 0.000 0.421 113 E N 0.765 120.952 120.200 -0.020 0.000 2.015 113 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 113 E C 1.816 178.386 176.600 -0.049 0.000 0.991 113 E CA 2.073 58.465 56.400 -0.014 0.000 0.802 113 E CB -0.608 29.070 29.700 -0.037 0.000 0.759 113 E HN 0.675 nan 8.360 nan 0.000 0.447 114 S N -1.195 114.409 115.700 -0.160 0.000 3.952 114 S HA 0.540 5.010 4.470 -0.000 0.000 0.211 114 S C 1.404 175.793 174.600 -0.351 0.000 1.098 114 S CA 0.990 59.093 58.200 -0.162 0.000 0.954 114 S CB 0.047 63.203 63.200 -0.073 0.000 1.222 114 S HN 0.884 nan 8.310 nan 0.000 0.585 115 E N 0.229 120.261 120.200 -0.280 0.000 2.267 115 E HA 0.797 5.147 4.350 -0.000 0.000 0.258 115 E C -0.275 176.113 176.600 -0.353 0.000 1.074 115 E CA -0.697 55.541 56.400 -0.269 0.000 0.915 115 E CB 1.169 30.813 29.700 -0.093 0.000 1.186 115 E HN 1.533 nan 8.360 nan 0.000 0.439 116 A N -0.057 122.640 122.820 -0.205 0.000 3.258 116 A HA 0.596 4.916 4.320 -0.000 0.000 0.318 116 A C 1.140 178.746 177.584 0.038 0.000 0.990 116 A CA 0.764 52.761 52.037 -0.066 0.000 0.885 116 A CB -0.557 18.466 19.000 0.039 0.000 1.090 116 A HN 0.984 nan 8.150 nan 0.000 0.479 117 E N 0.567 120.809 120.200 0.071 0.000 2.033 117 E HA 0.249 4.599 4.350 -0.000 0.000 0.199 117 E C 1.299 177.949 176.600 0.084 0.000 1.011 117 E CA 1.710 58.149 56.400 0.065 0.000 0.815 117 E CB -0.271 29.482 29.700 0.088 0.000 0.755 117 E HN 1.944 nan 8.360 nan 0.000 0.451 118 G N -1.401 107.512 108.800 0.189 0.000 2.489 118 G HA2 0.447 4.407 3.960 -0.000 0.000 0.305 118 G HA3 0.447 4.407 3.960 -0.000 0.000 0.305 118 G C -1.791 173.237 174.900 0.214 0.000 1.311 118 G CA -0.040 45.176 45.100 0.194 0.000 0.813 118 G HN 0.134 nan 8.290 nan 0.000 0.480 119 D N -0.494 119.994 120.400 0.147 0.000 2.329 119 D HA 0.473 5.113 4.640 -0.000 0.000 0.246 119 D C -0.495 175.796 176.300 -0.016 0.000 1.111 119 D CA 0.245 54.317 54.000 0.119 0.000 0.941 119 D CB 1.068 41.937 40.800 0.115 0.000 1.169 119 D HN 0.234 nan 8.370 nan 0.000 0.441 120 W N 0.974 122.257 121.300 -0.027 0.000 2.820 120 W HA 0.639 5.300 4.660 0.000 0.000 0.350 120 W C -0.801 175.760 176.519 0.069 0.000 1.116 120 W CA -0.736 56.572 57.345 -0.062 0.000 1.146 120 W CB 1.516 30.930 29.460 -0.075 0.000 1.433 120 W HN 0.119 nan 8.180 nan 0.000 0.561 121 I N 2.391 123.183 120.570 0.369 0.000 2.586 121 I HA 0.513 4.683 4.170 -0.000 0.000 0.288 121 I C -1.203 175.036 176.117 0.203 0.000 1.147 121 I CA -0.295 61.150 61.300 0.242 0.000 1.047 121 I CB 1.382 39.477 38.000 0.157 0.000 1.244 121 I HN 0.331 nan 8.210 nan 0.000 0.429 122 A N 6.706 129.603 122.820 0.128 0.000 2.350 122 A HA 0.857 5.177 4.320 -0.000 0.000 0.324 122 A C -1.563 176.042 177.584 0.034 0.000 1.118 122 A CA -0.509 51.565 52.037 0.062 0.000 0.783 122 A CB 1.901 20.900 19.000 -0.000 0.000 1.236 122 A HN 0.442 nan 8.150 nan 0.000 0.457 123 V N 1.784 121.706 119.914 0.014 0.000 2.483 123 V HA 0.501 4.621 4.120 -0.000 0.000 0.297 123 V C -0.122 175.958 176.094 -0.024 0.000 1.027 123 V CA -0.345 61.960 62.300 0.008 0.000 0.855 123 V CB 1.900 33.716 31.823 -0.013 0.000 0.995 123 V HN 0.893 nan 8.190 nan 0.000 0.424 124 S N 5.941 121.643 115.700 0.003 0.000 2.454 124 S HA 0.775 5.245 4.470 -0.000 0.000 0.306 124 S C -0.637 173.969 174.600 0.010 0.000 1.100 124 S CA -0.468 57.701 58.200 -0.051 0.000 1.087 124 S CB 1.088 64.277 63.200 -0.019 0.000 1.019 124 S HN 0.510 nan 8.310 nan 0.000 0.480 125 L N 3.690 124.862 121.223 -0.085 0.000 2.365 125 L HA 0.641 4.981 4.340 -0.000 0.000 0.273 125 L C -1.232 175.717 176.870 0.133 0.000 1.000 125 L CA -0.843 54.020 54.840 0.038 0.000 0.819 125 L CB 1.467 43.529 42.059 0.005 0.000 1.284 125 L HN 0.676 nan 8.230 nan 0.000 0.418 126 Y N 1.819 122.162 120.300 0.071 0.000 2.441 126 Y HA 0.758 5.308 4.550 0.000 0.000 0.334 126 Y C -0.381 175.576 175.900 0.095 0.000 1.061 126 Y CA -0.543 57.638 58.100 0.133 0.000 1.032 126 Y CB 2.193 40.764 38.460 0.186 0.000 1.266 126 Y HN 0.604 nan 8.280 nan 0.000 0.441 127 G N 1.593 110.035 108.800 -0.596 0.000 2.606 127 G HA2 0.487 4.447 3.960 -0.000 0.000 0.300 127 G HA3 0.487 4.447 3.960 -0.000 0.000 0.300 127 G C -1.760 172.845 174.900 -0.492 0.000 1.360 127 G CA -0.730 44.110 45.100 -0.435 0.000 0.783 127 G HN 0.569 nan 8.290 nan 0.000 0.484 128 T N 0.243 114.648 114.554 -0.249 0.000 2.937 128 T HA 0.569 4.919 4.350 -0.000 0.000 0.297 128 T C -0.570 174.087 174.700 -0.072 0.000 0.991 128 T CA -0.427 61.577 62.100 -0.161 0.000 0.990 128 T CB 0.415 69.204 68.868 -0.132 0.000 0.991 128 T HN 0.452 nan 8.240 nan 0.000 0.440 129 I N 4.036 124.592 120.570 -0.022 0.000 2.365 129 I HA 0.443 4.613 4.170 -0.000 0.000 0.291 129 I C 1.404 177.521 176.117 0.001 0.000 1.004 129 I CA -0.841 60.467 61.300 0.012 0.000 1.311 129 I CB 1.213 39.252 38.000 0.064 0.000 1.401 129 I HN 0.676 nan 8.210 nan 0.000 0.491 130 G N 4.243 113.035 108.800 -0.013 0.000 2.483 130 G HA2 0.498 4.458 3.960 -0.000 0.000 0.248 130 G HA3 0.498 4.458 3.960 -0.000 0.000 0.248 130 G C -0.203 174.680 174.900 -0.028 0.000 1.248 130 G CA -0.340 44.737 45.100 -0.039 0.000 0.838 130 G HN 0.793 nan 8.290 nan 0.000 0.566 131 A N 2.536 125.307 122.820 -0.083 0.000 2.295 131 A HA 0.711 5.031 4.320 -0.000 0.000 0.318 131 A C -1.309 176.266 177.584 -0.016 0.000 1.134 131 A CA -1.422 50.584 52.037 -0.052 0.000 0.827 131 A CB 1.295 20.196 19.000 -0.165 0.000 1.136 131 A HN 0.440 nan 8.150 nan 0.000 0.493 132 P HA 0.019 nan 4.420 nan 0.000 0.230 132 P C 0.016 177.316 177.300 0.001 0.000 1.158 132 P CA 0.662 63.769 63.100 0.011 0.000 0.769 132 P CB 0.158 31.872 31.700 0.022 0.000 0.807 133 I N -0.044 120.522 120.570 -0.007 0.000 2.428 133 I HA 0.220 4.390 4.170 -0.000 0.000 0.296 133 I C 1.017 177.118 176.117 -0.027 0.000 0.985 133 I CA -1.009 60.283 61.300 -0.013 0.000 1.260 133 I CB 1.044 39.038 38.000 -0.010 0.000 1.389 133 I HN -0.194 nan 8.210 nan 0.000 0.484 134 K N 3.748 124.136 120.400 -0.021 0.000 2.397 134 K HA 0.309 4.629 4.320 -0.000 0.000 0.265 134 K C 1.077 177.658 176.600 -0.033 0.000 0.982 134 K CA 0.152 56.425 56.287 -0.024 0.000 0.931 134 K CB -0.527 31.964 32.500 -0.016 0.000 0.943 134 K HN 1.221 nan 8.250 nan 0.000 0.501 135 G N -0.513 108.266 108.800 -0.034 0.000 2.393 135 G HA2 0.078 4.038 3.960 -0.000 0.000 0.299 135 G HA3 0.078 4.038 3.960 -0.000 0.000 0.299 135 G C -0.189 174.676 174.900 -0.057 0.000 0.990 135 G CA 0.737 45.814 45.100 -0.039 0.000 1.118 135 G HN 1.750 nan 8.290 nan 0.000 0.513 136 L N -1.057 120.115 121.223 -0.086 0.000 2.676 136 L HA 0.644 4.984 4.340 -0.000 0.000 0.262 136 L C -0.796 175.944 176.870 -0.217 0.000 0.932 136 L CA -0.873 53.881 54.840 -0.145 0.000 0.932 136 L CB 1.553 43.519 42.059 -0.154 0.000 1.355 136 L HN 0.332 nan 8.230 nan 0.000 0.421 137 E N 3.743 123.804 120.200 -0.232 0.000 2.288 137 E HA 0.575 4.925 4.350 -0.000 0.000 0.268 137 E C -1.265 175.173 176.600 -0.271 0.000 0.885 137 E CA -0.959 55.305 56.400 -0.225 0.000 0.767 137 E CB 1.904 31.542 29.700 -0.104 0.000 1.220 137 E HN 0.462 nan 8.360 nan 0.000 0.427 138 H N 1.170 120.229 119.070 -0.019 0.000 2.472 138 H HA 0.294 4.850 4.556 -0.000 0.000 0.338 138 H C -0.517 174.790 175.328 -0.035 0.000 1.133 138 H CA -0.478 55.562 56.048 -0.014 0.000 1.216 138 H CB 1.380 31.137 29.762 -0.009 0.000 1.497 138 H HN 0.495 nan 8.280 nan 0.000 0.500 139 E N 1.181 121.452 120.200 0.118 0.000 2.266 139 E HA 0.285 4.635 4.350 -0.000 0.000 0.277 139 E C -0.067 176.569 176.600 0.060 0.000 1.018 139 E CA -0.638 55.782 56.400 0.034 0.000 0.840 139 E CB 1.319 31.100 29.700 0.136 0.000 1.082 139 E HN 0.613 nan 8.360 nan 0.000 0.395 140 T N -0.142 114.409 114.554 -0.004 0.000 2.893 140 T HA 0.663 5.013 4.350 -0.000 0.000 0.291 140 T C -1.003 173.846 174.700 0.248 0.000 1.028 140 T CA -0.788 61.364 62.100 0.086 0.000 0.995 140 T CB 0.899 69.779 68.868 0.020 0.000 1.051 140 T HN 0.373 nan 8.240 nan 0.000 0.470 141 F N 0.721 120.728 119.950 0.095 0.000 2.596 141 F HA 0.735 5.262 4.527 0.000 0.000 0.311 141 F C -0.483 175.374 175.800 0.095 0.000 1.116 141 F CA -0.114 57.977 58.000 0.152 0.000 0.957 141 F CB 2.006 41.110 39.000 0.174 0.000 1.250 141 F HN 1.142 nan 8.300 nan 0.000 0.444 142 G N 3.391 111.799 108.800 -0.653 0.000 2.759 142 G HA2 0.601 4.561 3.960 -0.000 0.000 0.297 142 G HA3 0.601 4.561 3.960 -0.000 0.000 0.297 142 G C -2.607 171.965 174.900 -0.547 0.000 1.434 142 G CA -0.771 44.056 45.100 -0.456 0.000 0.980 142 G HN 0.703 nan 8.290 nan 0.000 0.531 143 V N -0.032 119.680 119.914 -0.337 0.000 2.841 143 V HA 0.930 5.050 4.120 -0.000 0.000 0.310 143 V C 0.289 176.326 176.094 -0.094 0.000 1.090 143 V CA -0.306 61.863 62.300 -0.218 0.000 0.930 143 V CB 2.213 33.931 31.823 -0.175 0.000 1.014 143 V HN 1.343 nan 8.190 nan 0.000 0.425 144 G N 3.824 112.590 108.800 -0.057 0.000 2.739 144 G HA2 0.756 4.716 3.960 -0.000 0.000 0.291 144 G HA3 0.756 4.716 3.960 -0.000 0.000 0.291 144 G C -1.293 173.623 174.900 0.027 0.000 1.478 144 G CA -0.381 44.709 45.100 -0.017 0.000 1.062 144 G HN 0.566 nan 8.290 nan 0.000 0.532 145 I N 2.317 122.926 120.570 0.065 0.000 2.474 145 I HA 0.479 4.649 4.170 -0.000 0.000 0.294 145 I C -0.603 175.646 176.117 0.220 0.000 1.005 145 I CA -1.010 60.378 61.300 0.147 0.000 1.113 145 I CB 2.385 40.457 38.000 0.121 0.000 1.289 145 I HN 0.342 nan 8.210 nan 0.000 0.436 146 N N 2.666 121.538 118.700 0.286 0.000 2.416 146 N HA 0.293 5.033 4.740 -0.000 0.000 0.276 146 N C -1.588 173.927 175.510 0.008 0.000 1.261 146 N CA -0.566 52.600 53.050 0.194 0.000 0.790 146 N CB 2.397 40.968 38.487 0.139 0.000 1.554 146 N HN 0.517 nan 8.380 nan 0.000 0.481 147 H N 2.567 121.465 119.070 -0.288 0.000 2.517 147 H HA 0.314 4.870 4.556 -0.000 0.000 0.317 147 H C 0.573 175.710 175.328 -0.318 0.000 1.080 147 H CA -0.218 55.405 56.048 -0.708 0.000 1.301 147 H CB 0.708 29.989 29.762 -0.800 0.000 1.425 147 H HN 0.457 nan 8.280 nan 0.000 0.471 148 I N 0.000 120.597 120.570 0.045 0.000 2.984 148 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 148 I CA 0.000 61.338 61.300 0.063 0.000 1.566 148 I CB 0.000 38.040 38.000 0.067 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494