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 3ci6_1_B DATA FIRST_RESID 2 DATA SEQUENCE SNXQLDTLRR IVQEINSSVS LHDSLDIXVN QVADAXKVDV CSIYLLDERN DATA SEQUENCE QRYLLXASKG LNPESVGHVS LQLSEGLVGL VGQREEIVNL ENASKHERFA DATA SEQUENCE YLPXXGEEIY NSFLGVPVXY RRKVXGVLVV QNKQPQDFSE AAESFLVTLC DATA SEQUENCE AQLSGVIAHA HAVGNID 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 6 L N 2.469 123.698 121.223 0.010 0.000 2.046 6 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 6 L C 1.490 178.383 176.870 0.038 0.000 1.077 6 L CA 2.264 57.126 54.840 0.037 0.000 0.747 6 L CB -0.255 41.820 42.059 0.026 0.000 0.896 6 L HN 0.159 nan 8.230 nan 0.000 0.432 7 D N -1.091 119.321 120.400 0.020 0.000 2.117 7 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 7 D C 2.059 178.377 176.300 0.030 0.000 0.987 7 D CA 1.834 55.846 54.000 0.019 0.000 0.829 7 D CB -0.267 40.538 40.800 0.008 0.000 0.961 7 D HN 0.370 nan 8.370 nan 0.000 0.460 8 T N 1.334 115.904 114.554 0.026 0.000 2.708 8 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 8 T C 1.926 176.704 174.700 0.129 0.000 1.037 8 T CA 0.650 62.776 62.100 0.044 0.000 1.146 8 T CB -0.371 68.488 68.868 -0.015 0.000 0.865 8 T HN 0.042 nan 8.240 nan 0.000 0.435 9 L N 1.545 122.878 121.223 0.185 0.000 2.012 9 L HA -0.029 4.311 4.340 -0.000 0.000 0.210 9 L C 2.504 179.437 176.870 0.106 0.000 1.073 9 L CA 1.860 56.850 54.840 0.250 0.000 0.748 9 L CB -0.618 41.594 42.059 0.256 0.000 0.891 9 L HN 0.085 nan 8.230 nan 0.000 0.431 10 R N -0.581 119.961 120.500 0.070 0.000 2.091 10 R HA -0.238 4.102 4.340 -0.000 0.000 0.238 10 R C 2.568 178.885 176.300 0.028 0.000 1.136 10 R CA 1.866 57.988 56.100 0.036 0.000 0.959 10 R CB -0.323 29.994 30.300 0.027 0.000 0.856 10 R HN 0.410 nan 8.270 nan 0.000 0.437 11 R N 0.406 120.927 120.500 0.035 0.000 2.083 11 R HA -0.114 4.226 4.340 -0.000 0.000 0.237 11 R C 2.229 178.542 176.300 0.021 0.000 1.137 11 R CA 1.944 58.059 56.100 0.025 0.000 0.951 11 R CB -0.275 30.041 30.300 0.027 0.000 0.851 11 R HN 0.302 nan 8.270 nan 0.000 0.434 12 I N -0.058 120.534 120.570 0.037 0.000 2.252 12 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 12 I C 2.212 178.320 176.117 -0.014 0.000 1.102 12 I CA 0.796 62.105 61.300 0.016 0.000 1.385 12 I CB -0.178 37.844 38.000 0.036 0.000 1.064 12 I HN 0.032 nan 8.210 nan 0.000 0.414 13 V N 0.619 120.525 119.914 -0.013 0.000 2.332 13 V HA -0.308 3.812 4.120 -0.000 0.000 0.248 13 V C 2.472 178.553 176.094 -0.022 0.000 1.055 13 V CA 1.863 64.147 62.300 -0.027 0.000 1.038 13 V CB -0.690 31.120 31.823 -0.021 0.000 0.651 13 V HN 0.492 nan 8.190 nan 0.000 0.450 14 Q N -0.652 119.141 119.800 -0.011 0.000 2.119 14 Q HA -0.233 4.106 4.340 -0.000 0.000 0.201 14 Q C 2.341 178.332 176.000 -0.016 0.000 0.972 14 Q CA 1.594 57.389 55.803 -0.012 0.000 0.847 14 Q CB -0.122 28.613 28.738 -0.005 0.000 0.903 14 Q HN 0.717 nan 8.270 nan 0.000 0.433 15 E N 0.857 121.047 120.200 -0.016 0.000 2.072 15 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 15 E C 1.953 178.535 176.600 -0.030 0.000 0.985 15 E CA 0.637 57.025 56.400 -0.020 0.000 0.801 15 E CB 0.030 29.719 29.700 -0.018 0.000 0.750 15 E HN 0.304 nan 8.360 nan 0.000 0.452 16 I N 1.510 122.058 120.570 -0.037 0.000 2.226 16 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 16 I C 2.618 178.711 176.117 -0.040 0.000 1.100 16 I CA 0.953 62.225 61.300 -0.046 0.000 1.374 16 I CB -0.463 37.503 38.000 -0.056 0.000 1.057 16 I HN 0.244 nan 8.210 nan 0.000 0.413 17 N N 0.843 119.523 118.700 -0.034 0.000 2.166 17 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 17 N C 1.803 177.294 175.510 -0.032 0.000 1.019 17 N CA 1.852 54.882 53.050 -0.033 0.000 0.856 17 N CB 0.139 38.609 38.487 -0.028 0.000 0.993 17 N HN 0.377 nan 8.380 nan 0.000 0.426 18 S N -0.199 115.486 115.700 -0.026 0.000 2.558 18 S HA 0.025 4.495 4.470 -0.000 0.000 0.217 18 S C 0.939 175.527 174.600 -0.021 0.000 0.975 18 S CA -0.278 57.909 58.200 -0.022 0.000 0.912 18 S CB -0.239 62.951 63.200 -0.017 0.000 0.776 18 S HN 0.353 nan 8.310 nan 0.000 0.526 19 S N 1.569 117.254 115.700 -0.025 0.000 2.579 19 S HA 0.281 4.751 4.470 -0.000 0.000 0.275 19 S C 1.249 175.840 174.600 -0.014 0.000 1.345 19 S CA -0.279 57.907 58.200 -0.023 0.000 1.031 19 S CB 1.193 64.371 63.200 -0.037 0.000 0.892 19 S HN 0.808 nan 8.310 nan 0.000 0.529 20 V N -0.879 119.033 119.914 -0.004 0.000 3.354 20 V HA 0.308 4.427 4.120 -0.000 0.000 0.258 20 V C 0.595 176.699 176.094 0.017 0.000 1.159 20 V CA 0.702 63.006 62.300 0.006 0.000 1.125 20 V CB -1.247 30.582 31.823 0.010 0.000 0.774 20 V HN 1.121 nan 8.190 nan 0.000 0.464 21 S N -1.380 114.330 115.700 0.017 0.000 2.607 21 S HA 0.543 5.012 4.470 -0.000 0.000 0.273 21 S C 0.000 174.610 174.600 0.016 0.000 1.148 21 S CA -0.036 58.181 58.200 0.029 0.000 0.833 21 S CB 1.996 65.228 63.200 0.054 0.000 1.130 21 S HN 0.233 nan 8.310 nan 0.000 0.470 22 L N 1.649 122.883 121.223 0.018 0.000 2.012 22 L HA -0.024 4.316 4.340 -0.000 0.000 0.210 22 L C 2.415 179.284 176.870 -0.000 0.000 1.073 22 L CA 3.001 57.840 54.840 -0.002 0.000 0.748 22 L CB -1.445 40.600 42.059 -0.022 0.000 0.891 22 L HN 1.098 nan 8.230 nan 0.000 0.431 23 H N -0.737 118.305 119.070 -0.046 0.000 2.319 23 H HA -0.190 4.366 4.556 -0.000 0.000 0.297 23 H C 1.830 177.134 175.328 -0.040 0.000 1.097 23 H CA 2.373 58.393 56.048 -0.046 0.000 1.285 23 H CB -0.329 29.406 29.762 -0.044 0.000 1.368 23 H HN 0.440 nan 8.280 nan 0.000 0.495 24 D N -0.553 119.717 120.400 -0.217 0.000 2.117 24 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 24 D C 2.553 178.731 176.300 -0.204 0.000 0.987 24 D CA 1.678 55.525 54.000 -0.255 0.000 0.829 24 D CB -0.594 40.163 40.800 -0.071 0.000 0.961 24 D HN 0.582 nan 8.370 nan 0.000 0.460 25 S N 0.164 115.787 115.700 -0.129 0.000 2.382 25 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 25 S C 2.204 176.731 174.600 -0.121 0.000 1.027 25 S CA 0.714 58.854 58.200 -0.101 0.000 0.991 25 S CB -0.655 62.506 63.200 -0.065 0.000 0.823 25 S HN 0.256 nan 8.310 nan 0.000 0.469 26 L N 1.218 122.354 121.223 -0.144 0.000 2.072 26 L HA -0.022 4.317 4.340 -0.000 0.000 0.205 26 L C 2.751 179.522 176.870 -0.165 0.000 1.079 26 L CA 1.739 56.497 54.840 -0.137 0.000 0.752 26 L CB -0.757 41.234 42.059 -0.114 0.000 0.906 26 L HN 0.348 nan 8.230 nan 0.000 0.436 27 D N 0.262 120.512 120.400 -0.250 0.000 2.117 27 D HA -0.084 4.556 4.640 -0.000 0.000 0.198 27 D C 1.220 177.433 176.300 -0.146 0.000 0.982 27 D CA 0.650 54.515 54.000 -0.225 0.000 0.828 27 D CB 0.091 40.677 40.800 -0.357 0.000 0.967 27 D HN 0.081 nan 8.370 nan 0.000 0.464 31 N N 0.895 119.563 118.700 -0.053 0.000 2.171 31 N HA -0.081 4.659 4.740 -0.000 0.000 0.184 31 N C 1.717 177.219 175.510 -0.013 0.000 1.021 31 N CA 1.940 54.971 53.050 -0.032 0.000 0.854 31 N CB -0.133 38.333 38.487 -0.034 0.000 0.994 31 N HN 0.606 nan 8.380 nan 0.000 0.426 32 Q N 0.759 120.553 119.800 -0.010 0.000 2.119 32 Q HA -0.007 4.333 4.340 -0.000 0.000 0.201 32 Q C 2.332 178.378 176.000 0.076 0.000 0.972 32 Q CA 0.594 56.412 55.803 0.025 0.000 0.847 32 Q CB -0.474 28.278 28.738 0.024 0.000 0.903 32 Q HN 0.193 nan 8.270 nan 0.000 0.433 33 V N 1.420 121.370 119.914 0.059 0.000 2.295 33 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 33 V C 2.413 178.550 176.094 0.071 0.000 1.049 33 V CA 1.839 64.215 62.300 0.127 0.000 1.024 33 V CB -1.059 30.773 31.823 0.014 0.000 0.648 33 V HN 0.331 nan 8.190 nan 0.000 0.447 34 A N -0.139 122.687 122.820 0.010 0.000 1.933 34 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 34 A C 2.044 179.630 177.584 0.003 0.000 1.175 34 A CA 2.259 54.291 52.037 -0.009 0.000 0.628 34 A CB -0.649 18.340 19.000 -0.020 0.000 0.814 34 A HN 0.602 nan 8.150 nan 0.000 0.444 35 D N -0.387 120.020 120.400 0.012 0.000 2.123 35 D HA 0.158 4.798 4.640 -0.000 0.000 0.200 35 D C 1.221 177.519 176.300 -0.003 0.000 0.976 35 D CA 0.981 54.985 54.000 0.007 0.000 0.831 35 D CB -0.237 40.568 40.800 0.009 0.000 0.974 35 D HN 0.459 nan 8.370 nan 0.000 0.469 39 V N -2.728 117.208 119.914 0.036 0.000 2.919 39 V HA 0.562 4.682 4.120 -0.000 0.000 0.316 39 V C 0.941 177.055 176.094 0.033 0.000 1.077 39 V CA -0.630 61.700 62.300 0.051 0.000 0.977 39 V CB 2.003 33.814 31.823 -0.020 0.000 1.039 39 V HN 0.055 nan 8.190 nan 0.000 0.441 40 D N 1.065 121.497 120.400 0.055 0.000 2.117 40 D HA 0.040 4.680 4.640 -0.000 0.000 0.198 40 D C 0.490 176.784 176.300 -0.010 0.000 0.982 40 D CA 1.607 55.642 54.000 0.059 0.000 0.828 40 D CB 0.345 41.234 40.800 0.148 0.000 0.967 40 D HN 0.441 nan 8.370 nan 0.000 0.464 41 V N 0.092 119.947 119.914 -0.098 0.000 2.686 41 V HA 0.306 4.426 4.120 -0.000 0.000 0.306 41 V C -0.767 175.237 176.094 -0.151 0.000 1.065 41 V CA -0.980 61.224 62.300 -0.160 0.000 0.894 41 V CB 2.744 34.353 31.823 -0.355 0.000 1.004 41 V HN 0.149 nan 8.190 nan 0.000 0.424 42 C N 4.153 123.381 119.300 -0.119 0.000 2.397 42 C HA 0.868 5.328 4.460 -0.000 0.000 0.325 42 C C 0.027 174.947 174.990 -0.117 0.000 1.201 42 C CA 0.024 58.969 59.018 -0.122 0.000 1.377 42 C CB 0.651 28.329 27.740 -0.103 0.000 2.038 42 C HN 0.959 nan 8.230 nan 0.000 0.457 43 S N 4.673 120.300 115.700 -0.121 0.000 2.599 43 S HA 0.749 5.219 4.470 -0.000 0.000 0.287 43 S C -1.212 173.289 174.600 -0.165 0.000 1.105 43 S CA -0.491 57.608 58.200 -0.167 0.000 0.899 43 S CB 1.548 64.628 63.200 -0.200 0.000 1.100 43 S HN 0.712 nan 8.310 nan 0.000 0.482 44 I N 2.239 122.660 120.570 -0.249 0.000 2.447 44 I HA 0.362 4.532 4.170 -0.000 0.000 0.287 44 I C -1.631 174.339 176.117 -0.245 0.000 1.023 44 I CA -0.527 60.680 61.300 -0.155 0.000 1.083 44 I CB 1.247 39.187 38.000 -0.101 0.000 1.245 44 I HN 0.577 nan 8.210 nan 0.000 0.434 45 Y N 6.371 126.673 120.300 0.003 0.000 2.331 45 Y HA 0.552 5.102 4.550 -0.000 0.000 0.338 45 Y C -0.101 175.874 175.900 0.124 0.000 0.992 45 Y CA -0.564 57.571 58.100 0.059 0.000 1.121 45 Y CB 1.272 39.746 38.460 0.023 0.000 1.184 45 Y HN 0.283 nan 8.280 nan 0.000 0.469 46 L N 4.131 125.515 121.223 0.269 0.000 2.331 46 L HA 0.378 4.718 4.340 -0.000 0.000 0.275 46 L C -0.452 176.606 176.870 0.313 0.000 1.022 46 L CA -1.333 53.660 54.840 0.254 0.000 0.812 46 L CB 1.456 43.594 42.059 0.132 0.000 1.257 46 L HN 0.479 nan 8.230 nan 0.000 0.435 47 L N 2.589 123.978 121.223 0.278 0.000 2.559 47 L HA 0.015 4.354 4.340 -0.000 0.000 0.274 47 L C -0.173 176.750 176.870 0.090 0.000 1.205 47 L CA 0.684 55.569 54.840 0.074 0.000 0.907 47 L CB 0.025 42.107 42.059 0.039 0.000 1.153 47 L HN 0.471 nan 8.230 nan 0.000 0.490 48 D N 3.490 123.893 120.400 0.006 0.000 2.464 48 D HA 0.123 4.763 4.640 -0.000 0.000 0.243 48 D C 0.948 177.243 176.300 -0.008 0.000 1.104 48 D CA -0.134 53.888 54.000 0.037 0.000 0.883 48 D CB 0.907 41.723 40.800 0.027 0.000 1.050 48 D HN 0.749 nan 8.370 nan 0.000 0.524 49 E N 3.189 123.399 120.200 0.016 0.000 2.070 49 E HA -0.267 4.083 4.350 -0.000 0.000 0.197 49 E C 1.685 178.273 176.600 -0.020 0.000 1.004 49 E CA 0.723 57.107 56.400 -0.026 0.000 0.805 49 E CB -0.002 29.678 29.700 -0.034 0.000 0.744 49 E HN 0.296 nan 8.360 nan 0.000 0.451 50 R N 0.368 120.869 120.500 0.003 0.000 2.091 50 R HA -0.050 4.290 4.340 -0.000 0.000 0.238 50 R C 1.447 177.741 176.300 -0.009 0.000 1.136 50 R CA 1.722 57.822 56.100 -0.001 0.000 0.959 50 R CB -0.084 30.221 30.300 0.008 0.000 0.856 50 R HN 0.279 nan 8.270 nan 0.000 0.437 51 N N 0.367 119.061 118.700 -0.010 0.000 2.280 51 N HA -0.025 4.715 4.740 -0.000 0.000 0.192 51 N C -0.502 174.992 175.510 -0.027 0.000 1.109 51 N CA 0.147 53.190 53.050 -0.011 0.000 0.855 51 N CB 0.805 39.293 38.487 0.000 0.000 0.974 51 N HN 0.095 nan 8.380 nan 0.000 0.482 52 Q N 0.361 120.132 119.800 -0.048 0.000 2.443 52 Q HA -0.211 4.129 4.340 -0.000 0.000 0.337 52 Q C -0.330 175.610 176.000 -0.099 0.000 1.401 52 Q CA 0.945 56.701 55.803 -0.079 0.000 0.943 52 Q CB -1.402 27.302 28.738 -0.057 0.000 1.177 52 Q HN 0.688 nan 8.270 nan 0.000 0.394 53 R N -2.171 118.252 120.500 -0.128 0.000 2.716 53 R HA 0.603 4.943 4.340 -0.000 0.000 0.271 53 R C -1.349 174.856 176.300 -0.158 0.000 1.028 53 R CA -0.991 55.045 56.100 -0.107 0.000 0.883 53 R CB 0.803 31.104 30.300 0.002 0.000 1.250 53 R HN -0.071 nan 8.270 nan 0.000 0.465 54 Y N 0.823 121.165 120.300 0.070 0.000 2.313 54 Y HA 0.472 5.022 4.550 -0.000 0.000 0.332 54 Y C -0.183 175.821 175.900 0.173 0.000 1.071 54 Y CA -0.752 57.420 58.100 0.120 0.000 1.169 54 Y CB 1.538 40.061 38.460 0.105 0.000 1.192 54 Y HN 0.420 nan 8.280 nan 0.000 0.487 55 L N 4.718 126.135 121.223 0.324 0.000 2.322 55 L HA 0.524 4.864 4.340 -0.000 0.000 0.281 55 L C -0.743 176.247 176.870 0.200 0.000 1.014 55 L CA -0.811 54.168 54.840 0.232 0.000 0.815 55 L CB 1.016 43.141 42.059 0.109 0.000 1.247 55 L HN 0.652 nan 8.230 nan 0.000 0.421 59 S N 0.546 116.188 115.700 -0.095 0.000 2.543 59 S HA 0.606 5.075 4.470 -0.000 0.000 0.273 59 S C -1.686 172.879 174.600 -0.057 0.000 1.152 59 S CA -0.497 57.647 58.200 -0.093 0.000 0.910 59 S CB 1.400 64.546 63.200 -0.089 0.000 1.105 59 S HN 0.948 nan 8.310 nan 0.000 0.465 60 K N 2.513 122.877 120.400 -0.059 0.000 2.263 60 K HA 0.586 4.905 4.320 -0.000 0.000 0.272 60 K C 0.873 177.454 176.600 -0.032 0.000 1.033 60 K CA 0.667 56.932 56.287 -0.036 0.000 0.884 60 K CB 0.421 32.900 32.500 -0.035 0.000 1.107 60 K HN 1.195 nan 8.250 nan 0.000 0.460 61 G N 3.690 112.487 108.800 -0.005 0.000 2.339 61 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.209 61 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.209 61 G C 0.099 175.027 174.900 0.047 0.000 1.015 61 G CA -0.156 44.955 45.100 0.018 0.000 0.635 61 G HN 0.486 nan 8.290 nan 0.000 0.499 62 L N 1.128 122.366 121.223 0.026 0.000 2.466 62 L HA 0.347 4.687 4.340 -0.000 0.000 0.257 62 L C 0.900 177.804 176.870 0.056 0.000 1.189 62 L CA -0.835 54.041 54.840 0.061 0.000 0.813 62 L CB 0.330 42.417 42.059 0.047 0.000 1.118 62 L HN 0.243 nan 8.230 nan 0.000 0.471 63 N N 1.767 120.508 118.700 0.069 0.000 2.447 63 N HA 0.021 4.761 4.740 -0.000 0.000 0.263 63 N C -1.806 173.734 175.510 0.051 0.000 1.226 63 N CA -1.114 51.970 53.050 0.057 0.000 0.906 63 N CB 1.426 39.947 38.487 0.057 0.000 1.060 63 N HN 0.266 nan 8.380 nan 0.000 0.468 64 P HA -0.115 nan 4.420 nan 0.000 0.219 64 P C 0.605 177.946 177.300 0.068 0.000 1.146 64 P CA 1.208 64.336 63.100 0.046 0.000 0.808 64 P CB 0.293 32.017 31.700 0.039 0.000 0.779 65 E N -0.520 119.722 120.200 0.070 0.000 2.160 65 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 65 E C 1.879 178.581 176.600 0.170 0.000 0.991 65 E CA 1.209 57.666 56.400 0.095 0.000 0.810 65 E CB -0.410 29.313 29.700 0.038 0.000 0.742 65 E HN 0.258 nan 8.360 nan 0.000 0.466 66 S N 0.347 116.123 115.700 0.128 0.000 2.428 66 S HA -0.037 4.433 4.470 -0.000 0.000 0.230 66 S C 0.829 175.521 174.600 0.153 0.000 1.014 66 S CA 0.125 58.414 58.200 0.149 0.000 0.957 66 S CB 0.207 63.470 63.200 0.105 0.000 0.784 66 S HN -0.009 nan 8.310 nan 0.000 0.499 67 V N 1.787 121.757 119.914 0.094 0.000 2.529 67 V HA 0.393 4.513 4.120 -0.000 0.000 0.292 67 V C 1.443 177.509 176.094 -0.047 0.000 1.028 67 V CA 0.807 63.114 62.300 0.013 0.000 1.074 67 V CB 0.018 31.843 31.823 0.004 0.000 0.958 67 V HN 0.583 nan 8.190 nan 0.000 0.481 68 G N 3.799 112.542 108.800 -0.094 0.000 2.179 68 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 68 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 68 G C 0.462 175.178 174.900 -0.307 0.000 0.977 68 G CA 0.830 45.803 45.100 -0.212 0.000 0.641 68 G HN 0.869 nan 8.290 nan 0.000 0.533 69 H N -1.278 117.813 119.070 0.034 0.000 2.426 69 H HA 0.431 4.987 4.556 -0.000 0.000 0.286 69 H C 1.170 176.538 175.328 0.068 0.000 0.990 69 H CA 0.372 56.446 56.048 0.043 0.000 1.237 69 H CB 0.657 30.441 29.762 0.036 0.000 1.466 69 H HN 0.277 nan 8.280 nan 0.000 0.525 70 V N 2.689 122.722 119.914 0.198 0.000 2.488 70 V HA 0.233 4.353 4.120 -0.000 0.000 0.277 70 V C 0.077 176.300 176.094 0.215 0.000 1.046 70 V CA -0.107 62.310 62.300 0.196 0.000 0.986 70 V CB 0.961 32.911 31.823 0.211 0.000 0.989 70 V HN 0.469 nan 8.190 nan 0.000 0.475 71 S N 5.907 121.721 115.700 0.190 0.000 2.632 71 S HA 0.883 5.353 4.470 -0.000 0.000 0.289 71 S C -1.166 173.531 174.600 0.162 0.000 1.115 71 S CA -0.938 57.379 58.200 0.195 0.000 0.889 71 S CB 1.960 65.245 63.200 0.141 0.000 1.116 71 S HN 0.405 nan 8.310 nan 0.000 0.486 72 L N 1.408 122.733 121.223 0.171 0.000 2.401 72 L HA 0.515 4.855 4.340 -0.000 0.000 0.266 72 L C -0.228 176.725 176.870 0.139 0.000 0.991 72 L CA -0.981 53.938 54.840 0.132 0.000 0.818 72 L CB 2.102 44.215 42.059 0.091 0.000 1.321 72 L HN 0.618 nan 8.230 nan 0.000 0.413 73 Q N 1.701 121.548 119.800 0.079 0.000 2.443 73 Q HA 0.214 4.554 4.340 -0.000 0.000 0.232 73 Q C 1.039 177.096 176.000 0.095 0.000 1.026 73 Q CA -0.077 55.754 55.803 0.045 0.000 0.924 73 Q CB 1.146 29.884 28.738 0.001 0.000 1.256 73 Q HN 0.627 nan 8.270 nan 0.000 0.519 74 L N 0.519 121.754 121.223 0.020 0.000 2.191 74 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 74 L C 1.683 178.639 176.870 0.144 0.000 1.103 74 L CA 1.495 56.360 54.840 0.041 0.000 0.769 74 L CB -0.266 41.740 42.059 -0.089 0.000 0.908 74 L HN 0.574 nan 8.230 nan 0.000 0.438 75 S N -2.092 113.648 115.700 0.067 0.000 2.582 75 S HA 0.071 4.541 4.470 -0.000 0.000 0.234 75 S C 0.386 175.004 174.600 0.031 0.000 0.961 75 S CA -0.535 57.694 58.200 0.048 0.000 0.953 75 S CB -0.097 63.108 63.200 0.009 0.000 0.800 75 S HN 0.326 nan 8.310 nan 0.000 0.471 76 E N 1.569 121.797 120.200 0.046 0.000 2.130 76 E HA 0.502 4.851 4.350 -0.000 0.000 0.284 76 E C 0.861 177.494 176.600 0.054 0.000 1.018 76 E CA 0.239 56.645 56.400 0.009 0.000 0.817 76 E CB 0.218 29.919 29.700 0.002 0.000 1.078 76 E HN 0.518 nan 8.360 nan 0.000 0.396 77 G N 3.110 111.987 108.800 0.129 0.000 2.645 77 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.246 77 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.246 77 G C 0.645 175.538 174.900 -0.012 0.000 1.322 77 G CA -0.028 45.161 45.100 0.148 0.000 0.898 77 G HN 0.603 nan 8.290 nan 0.000 0.573 78 L N -0.162 120.970 121.223 -0.152 0.000 2.083 78 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 78 L C 3.184 179.958 176.870 -0.161 0.000 1.083 78 L CA 1.453 56.103 54.840 -0.317 0.000 0.752 78 L CB -0.787 40.721 42.059 -0.917 0.000 0.899 78 L HN 0.447 nan 8.230 nan 0.000 0.433 79 V N 0.224 120.064 119.914 -0.122 0.000 2.295 79 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 79 V C 2.647 178.619 176.094 -0.203 0.000 1.049 79 V CA 2.039 64.249 62.300 -0.150 0.000 1.024 79 V CB -1.305 30.289 31.823 -0.381 0.000 0.648 79 V HN 0.568 nan 8.190 nan 0.000 0.447 80 G N -0.280 108.461 108.800 -0.098 0.000 2.442 80 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 80 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 80 G C 1.585 176.508 174.900 0.038 0.000 1.141 80 G CA 1.162 46.288 45.100 0.043 0.000 0.763 80 G HN 0.441 nan 8.290 nan 0.000 0.554 81 L N 0.684 121.908 121.223 0.003 0.000 2.093 81 L HA 0.050 4.390 4.340 -0.000 0.000 0.208 81 L C 2.924 179.806 176.870 0.021 0.000 1.085 81 L CA 1.173 56.019 54.840 0.010 0.000 0.755 81 L CB -0.356 41.694 42.059 -0.015 0.000 0.904 81 L HN 0.077 nan 8.230 nan 0.000 0.435 82 V N -0.056 119.871 119.914 0.020 0.000 2.332 82 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 82 V C 2.563 178.675 176.094 0.030 0.000 1.055 82 V CA 1.903 64.224 62.300 0.036 0.000 1.038 82 V CB -1.575 30.280 31.823 0.052 0.000 0.651 82 V HN 0.625 nan 8.190 nan 0.000 0.450 83 G N -1.443 107.372 108.800 0.025 0.000 2.408 83 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 83 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 83 G C 1.510 176.478 174.900 0.114 0.000 1.150 83 G CA 0.646 45.814 45.100 0.112 0.000 0.776 83 G HN 0.541 nan 8.290 nan 0.000 0.542 84 Q N -0.258 119.597 119.800 0.092 0.000 2.083 84 Q HA 0.045 4.385 4.340 -0.000 0.000 0.198 84 Q C 2.737 178.764 176.000 0.045 0.000 0.969 84 Q CA 0.767 56.609 55.803 0.066 0.000 0.838 84 Q CB -0.068 28.701 28.738 0.053 0.000 0.900 84 Q HN 0.344 nan 8.270 nan 0.000 0.436 85 R N 0.596 121.119 120.500 0.038 0.000 2.236 85 R HA -0.025 4.315 4.340 -0.000 0.000 0.208 85 R C -0.132 176.186 176.300 0.030 0.000 1.036 85 R CA 0.402 56.519 56.100 0.029 0.000 1.001 85 R CB 0.146 30.460 30.300 0.023 0.000 0.896 85 R HN 0.282 nan 8.270 nan 0.000 0.464 86 E N 1.030 121.253 120.200 0.038 0.000 2.320 86 E HA -0.196 4.154 4.350 -0.000 0.000 0.234 86 E C -0.930 175.687 176.600 0.028 0.000 1.183 86 E CA 0.625 57.046 56.400 0.036 0.000 0.713 86 E CB -1.043 28.677 29.700 0.033 0.000 1.226 86 E HN 0.407 nan 8.360 nan 0.000 0.382 87 E N -0.063 120.154 120.200 0.029 0.000 2.331 87 E HA 0.375 4.725 4.350 -0.000 0.000 0.275 87 E C 0.084 176.703 176.600 0.032 0.000 0.895 87 E CA -0.932 55.484 56.400 0.027 0.000 0.753 87 E CB 1.861 31.577 29.700 0.027 0.000 1.216 87 E HN 0.081 nan 8.360 nan 0.000 0.434 88 I N 1.841 122.428 120.570 0.027 0.000 2.710 88 I HA -0.012 4.158 4.170 -0.000 0.000 0.286 88 I C -0.095 176.055 176.117 0.055 0.000 1.181 88 I CA 0.148 61.467 61.300 0.031 0.000 1.430 88 I CB 0.437 38.451 38.000 0.023 0.000 1.367 88 I HN 0.107 nan 8.210 nan 0.000 0.577 89 V N 6.181 126.150 119.914 0.093 0.000 2.325 89 V HA 0.232 4.351 4.120 -0.000 0.000 0.280 89 V C -0.129 176.072 176.094 0.179 0.000 1.016 89 V CA -0.599 61.786 62.300 0.142 0.000 0.818 89 V CB 1.271 33.218 31.823 0.207 0.000 1.019 89 V HN 0.660 nan 8.190 nan 0.000 0.434 90 N N 5.707 124.484 118.700 0.128 0.000 2.626 90 N HA 0.422 5.162 4.740 -0.000 0.000 0.242 90 N C -1.126 174.473 175.510 0.149 0.000 1.005 90 N CA -0.256 52.877 53.050 0.137 0.000 0.905 90 N CB 0.963 39.516 38.487 0.111 0.000 1.128 90 N HN 0.614 nan 8.380 nan 0.000 0.512 91 L N 2.900 124.245 121.223 0.203 0.000 2.276 91 L HA 0.317 4.657 4.340 -0.000 0.000 0.286 91 L C 1.603 178.577 176.870 0.174 0.000 1.024 91 L CA -0.392 54.551 54.840 0.172 0.000 0.826 91 L CB 1.663 43.829 42.059 0.179 0.000 1.211 91 L HN 0.593 nan 8.230 nan 0.000 0.422 92 E N 2.960 123.231 120.200 0.119 0.000 2.051 92 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 92 E C 0.510 177.161 176.600 0.085 0.000 0.991 92 E CA 1.037 57.480 56.400 0.071 0.000 0.799 92 E CB 0.347 30.064 29.700 0.029 0.000 0.748 92 E HN 0.542 nan 8.360 nan 0.000 0.449 93 N N -0.691 118.074 118.700 0.108 0.000 2.682 93 N HA 0.205 4.945 4.740 -0.000 0.000 0.252 93 N C -0.474 175.131 175.510 0.158 0.000 1.081 93 N CA 0.154 53.267 53.050 0.105 0.000 0.844 93 N CB 1.409 39.936 38.487 0.067 0.000 1.167 93 N HN 0.146 nan 8.380 nan 0.000 0.523 94 A N 1.721 124.644 122.820 0.170 0.000 2.206 94 A HA -0.037 4.283 4.320 -0.000 0.000 0.211 94 A C 1.964 179.628 177.584 0.134 0.000 1.158 94 A CA 1.071 53.224 52.037 0.192 0.000 0.761 94 A CB -0.362 18.752 19.000 0.190 0.000 0.801 94 A HN 0.671 nan 8.150 nan 0.000 0.473 95 S N 0.612 116.360 115.700 0.081 0.000 2.400 95 S HA -0.210 4.259 4.470 -0.000 0.000 0.232 95 S C 1.661 176.243 174.600 -0.030 0.000 1.025 95 S CA 1.593 59.805 58.200 0.020 0.000 0.993 95 S CB -0.399 62.805 63.200 0.007 0.000 0.808 95 S HN 0.593 nan 8.310 nan 0.000 0.478 96 K N 0.252 120.616 120.400 -0.059 0.000 2.442 96 K HA 0.012 4.332 4.320 -0.000 0.000 0.198 96 K C 0.948 177.289 176.600 -0.431 0.000 1.042 96 K CA 1.098 57.243 56.287 -0.237 0.000 0.958 96 K CB -0.133 32.195 32.500 -0.286 0.000 0.766 96 K HN 0.636 nan 8.250 nan 0.000 0.474 97 H N -0.997 118.069 119.070 -0.007 0.000 2.662 97 H HA 0.102 4.657 4.556 -0.000 0.000 0.268 97 H C 0.809 176.104 175.328 -0.054 0.000 1.152 97 H CA -0.003 56.039 56.048 -0.011 0.000 1.072 97 H CB 0.721 30.470 29.762 -0.021 0.000 1.660 97 H HN 0.278 nan 8.280 nan 0.000 0.584 98 E N 1.795 121.985 120.200 -0.016 0.000 2.152 98 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 98 E C 2.254 178.731 176.600 -0.204 0.000 0.983 98 E CA 0.251 56.601 56.400 -0.082 0.000 0.818 98 E CB 0.359 30.013 29.700 -0.076 0.000 0.758 98 E HN 0.281 nan 8.360 nan 0.000 0.467 99 R N -0.468 119.872 120.500 -0.267 0.000 2.091 99 R HA -0.129 4.211 4.340 -0.000 0.000 0.238 99 R C 0.657 176.406 176.300 -0.920 0.000 1.136 99 R CA 1.483 57.232 56.100 -0.586 0.000 0.959 99 R CB -0.054 29.843 30.300 -0.672 0.000 0.856 99 R HN 0.123 nan 8.270 nan 0.000 0.437 100 F N -0.740 119.038 119.950 -0.287 0.000 2.791 100 F HA 0.418 4.945 4.527 -0.000 0.000 0.308 100 F C 1.222 176.822 175.800 -0.333 0.000 1.138 100 F CA -0.165 57.564 58.000 -0.453 0.000 1.294 100 F CB 0.850 39.781 39.000 -0.115 0.000 0.975 100 F HN 0.048 nan 8.300 nan 0.000 0.512 101 A N -1.308 121.392 122.820 -0.201 0.000 2.066 101 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 101 A C 0.568 178.133 177.584 -0.031 0.000 1.157 101 A CA 0.358 52.331 52.037 -0.107 0.000 0.670 101 A CB -1.071 17.853 19.000 -0.127 0.000 0.804 101 A HN 0.439 nan 8.150 nan 0.000 0.453 102 Y N -1.335 118.961 120.300 -0.006 0.000 2.973 102 Y HA -0.193 4.357 4.550 -0.000 0.000 0.210 102 Y C 0.289 176.177 175.900 -0.020 0.000 1.191 102 Y CA 0.026 58.125 58.100 -0.001 0.000 0.991 102 Y CB -2.311 36.162 38.460 0.023 0.000 1.231 102 Y HN 0.334 nan 8.280 nan 0.000 0.504 103 L N 2.225 123.485 121.223 0.061 0.000 2.452 103 L HA 0.217 4.557 4.340 -0.000 0.000 0.267 103 L C -0.856 176.070 176.870 0.095 0.000 1.188 103 L CA -1.791 53.083 54.840 0.057 0.000 0.821 103 L CB 0.156 42.258 42.059 0.072 0.000 1.102 103 L HN 0.114 nan 8.230 nan 0.000 0.470 108 E N 0.736 120.939 120.200 0.005 0.000 2.107 108 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 108 E C 0.611 177.170 176.600 -0.069 0.000 0.982 108 E CA 0.578 56.964 56.400 -0.024 0.000 0.809 108 E CB -0.152 29.534 29.700 -0.024 0.000 0.756 108 E HN 0.518 nan 8.360 nan 0.000 0.459 109 E N 0.870 121.007 120.200 -0.104 0.000 2.437 109 E HA 0.073 4.423 4.350 -0.000 0.000 0.263 109 E C 0.055 176.417 176.600 -0.397 0.000 1.030 109 E CA 0.183 56.417 56.400 -0.276 0.000 0.934 109 E CB 1.076 30.554 29.700 -0.371 0.000 0.943 109 E HN 0.092 nan 8.360 nan 0.000 0.444 110 I N 2.590 122.895 120.570 -0.442 0.000 2.404 110 I HA 0.168 4.338 4.170 -0.000 0.000 0.293 110 I C -1.317 174.537 176.117 -0.438 0.000 0.992 110 I CA -0.770 60.334 61.300 -0.327 0.000 1.149 110 I CB 0.655 38.568 38.000 -0.145 0.000 1.315 110 I HN 0.316 nan 8.210 nan 0.000 0.446 111 Y N 6.226 126.564 120.300 0.064 0.000 2.345 111 Y HA 0.377 4.927 4.550 -0.000 0.000 0.331 111 Y C 0.760 176.718 175.900 0.096 0.000 0.959 111 Y CA -0.836 57.317 58.100 0.088 0.000 1.204 111 Y CB 0.846 39.376 38.460 0.118 0.000 1.135 111 Y HN 0.486 nan 8.280 nan 0.000 0.477 112 N N 1.118 119.941 118.700 0.205 0.000 2.322 112 N HA -0.001 4.739 4.740 -0.000 0.000 0.194 112 N C -0.240 175.376 175.510 0.176 0.000 1.126 112 N CA 0.110 53.250 53.050 0.150 0.000 0.845 112 N CB 0.510 39.048 38.487 0.086 0.000 0.976 112 N HN 0.532 nan 8.380 nan 0.000 0.475 113 S N -0.357 115.482 115.700 0.233 0.000 2.526 113 S HA 0.658 5.127 4.470 -0.000 0.000 0.293 113 S C -1.003 173.788 174.600 0.318 0.000 1.092 113 S CA -0.806 57.541 58.200 0.247 0.000 0.980 113 S CB 1.937 65.270 63.200 0.222 0.000 1.048 113 S HN 0.081 nan 8.310 nan 0.000 0.483 114 F N 3.055 123.088 119.950 0.137 0.000 2.573 114 F HA 0.718 5.245 4.527 0.000 0.000 0.316 114 F C -1.910 173.943 175.800 0.088 0.000 1.148 114 F CA -0.959 57.096 58.000 0.092 0.000 0.940 114 F CB 1.812 40.850 39.000 0.064 0.000 1.214 114 F HN 0.696 nan 8.300 nan 0.000 0.448 115 L N 6.505 127.430 121.223 -0.497 0.000 2.415 115 L HA 0.814 5.154 4.340 -0.000 0.000 0.268 115 L C -0.842 175.629 176.870 -0.664 0.000 0.984 115 L CA -0.291 54.328 54.840 -0.369 0.000 0.853 115 L CB 1.291 43.239 42.059 -0.186 0.000 1.215 115 L HN 0.688 nan 8.230 nan 0.000 0.419 116 G N 4.063 112.530 108.800 -0.555 0.000 2.416 116 G HA2 0.639 4.598 3.960 -0.000 0.000 0.324 116 G HA3 0.639 4.598 3.960 -0.000 0.000 0.324 116 G C -1.600 173.235 174.900 -0.108 0.000 1.194 116 G CA -0.501 44.382 45.100 -0.363 0.000 0.922 116 G HN 0.434 nan 8.290 nan 0.000 0.467 117 V N 4.225 124.081 119.914 -0.098 0.000 2.577 117 V HA 0.475 4.595 4.120 -0.000 0.000 0.303 117 V C -2.163 173.914 176.094 -0.029 0.000 1.042 117 V CA -1.636 60.631 62.300 -0.055 0.000 0.872 117 V CB 2.528 34.306 31.823 -0.075 0.000 0.998 117 V HN 0.693 nan 8.190 nan 0.000 0.423 118 P HA 0.348 nan 4.420 nan 0.000 0.279 118 P C -0.558 176.755 177.300 0.022 0.000 1.239 118 P CA 0.012 63.121 63.100 0.015 0.000 0.789 118 P CB 1.774 33.492 31.700 0.029 0.000 0.933 122 R N 4.811 125.014 120.500 -0.495 0.000 3.322 122 R HA -0.253 4.087 4.340 -0.000 0.000 0.253 122 R C 0.338 176.575 176.300 -0.105 0.000 0.987 122 R CA 1.732 57.635 56.100 -0.328 0.000 0.666 122 R CB -1.002 29.101 30.300 -0.328 0.000 1.072 122 R HN 0.945 nan 8.270 nan 0.000 0.447 123 R N -2.629 117.829 120.500 -0.070 0.000 3.977 123 R HA -0.260 4.080 4.340 -0.000 0.000 0.428 123 R C -0.034 176.273 176.300 0.011 0.000 1.079 123 R CA 1.982 58.069 56.100 -0.022 0.000 1.269 123 R CB -1.034 29.251 30.300 -0.026 0.000 1.856 123 R HN 0.539 nan 8.270 nan 0.000 0.551 124 K N 1.404 121.826 120.400 0.037 0.000 2.182 124 K HA 0.470 4.789 4.320 -0.000 0.000 0.262 124 K C 0.303 176.952 176.600 0.080 0.000 0.957 124 K CA -0.578 55.742 56.287 0.054 0.000 0.842 124 K CB 1.585 34.119 32.500 0.056 0.000 1.099 124 K HN -0.073 nan 8.250 nan 0.000 0.438 128 V N 0.247 120.193 119.914 0.054 0.000 2.623 128 V HA 0.591 4.711 4.120 -0.000 0.000 0.304 128 V C -0.633 175.489 176.094 0.046 0.000 1.054 128 V CA -0.623 61.668 62.300 -0.015 0.000 0.882 128 V CB 1.602 33.324 31.823 -0.168 0.000 1.002 128 V HN 0.894 nan 8.190 nan 0.000 0.424 129 L N 5.863 127.079 121.223 -0.010 0.000 2.292 129 L HA 0.773 5.113 4.340 -0.000 0.000 0.284 129 L C -0.697 176.114 176.870 -0.098 0.000 1.065 129 L CA 0.169 54.984 54.840 -0.042 0.000 0.806 129 L CB 1.487 43.496 42.059 -0.084 0.000 1.175 129 L HN 0.484 nan 8.230 nan 0.000 0.431 130 V N 5.733 125.593 119.914 -0.091 0.000 2.487 130 V HA 0.479 4.598 4.120 -0.000 0.000 0.298 130 V C -0.511 175.439 176.094 -0.240 0.000 1.028 130 V CA -0.659 61.506 62.300 -0.225 0.000 0.860 130 V CB 1.906 33.703 31.823 -0.043 0.000 0.991 130 V HN 0.522 nan 8.190 nan 0.000 0.427 131 V N 5.352 125.062 119.914 -0.341 0.000 2.417 131 V HA 0.535 4.655 4.120 -0.000 0.000 0.291 131 V C -0.296 175.649 176.094 -0.249 0.000 1.024 131 V CA -0.387 61.746 62.300 -0.277 0.000 0.861 131 V CB 1.696 33.329 31.823 -0.317 0.000 0.985 131 V HN 0.960 nan 8.190 nan 0.000 0.436 132 Q N 3.727 123.410 119.800 -0.195 0.000 2.397 132 Q HA 0.593 4.933 4.340 -0.000 0.000 0.275 132 Q C -1.234 174.740 176.000 -0.043 0.000 1.090 132 Q CA -0.828 54.896 55.803 -0.132 0.000 0.809 132 Q CB 2.897 31.419 28.738 -0.360 0.000 1.362 132 Q HN 0.705 nan 8.270 nan 0.000 0.431 133 N N 0.546 119.346 118.700 0.167 0.000 2.284 133 N HA 0.226 4.966 4.740 -0.000 0.000 0.289 133 N C -0.224 175.516 175.510 0.383 0.000 1.179 133 N CA -0.458 52.748 53.050 0.260 0.000 0.774 133 N CB 1.939 40.573 38.487 0.245 0.000 1.548 133 N HN 0.351 nan 8.380 nan 0.000 0.473 134 K N 0.823 121.429 120.400 0.343 0.000 2.026 134 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 134 K C 0.371 177.046 176.600 0.124 0.000 1.048 134 K CA 1.451 57.860 56.287 0.203 0.000 0.929 134 K CB 0.058 32.622 32.500 0.107 0.000 0.713 134 K HN 0.466 nan 8.250 nan 0.000 0.439 135 Q N 0.291 120.155 119.800 0.106 0.000 2.221 135 Q HA 0.219 4.559 4.340 -0.000 0.000 0.242 135 Q C -2.518 173.523 176.000 0.068 0.000 0.940 135 Q CA -2.457 53.385 55.803 0.064 0.000 0.896 135 Q CB 0.842 29.603 28.738 0.037 0.000 1.226 135 Q HN -0.081 nan 8.270 nan 0.000 0.463 136 P HA -0.066 nan 4.420 nan 0.000 0.266 136 P C -1.154 176.123 177.300 -0.037 0.000 1.195 136 P CA 0.353 63.469 63.100 0.027 0.000 0.768 136 P CB 0.563 32.273 31.700 0.017 0.000 0.838 137 Q N 1.567 121.308 119.800 -0.099 0.000 2.315 137 Q HA 0.263 4.602 4.340 -0.000 0.000 0.273 137 Q C -1.292 174.447 176.000 -0.435 0.000 1.053 137 Q CA -0.535 55.064 55.803 -0.341 0.000 0.817 137 Q CB 2.583 30.980 28.738 -0.569 0.000 1.326 137 Q HN 0.364 nan 8.270 nan 0.000 0.423 138 D N 2.356 122.496 120.400 -0.433 0.000 2.396 138 D HA 0.343 4.983 4.640 -0.000 0.000 0.225 138 D C -1.136 174.926 176.300 -0.396 0.000 1.121 138 D CA -0.268 53.564 54.000 -0.280 0.000 0.853 138 D CB 0.159 40.876 40.800 -0.138 0.000 1.043 138 D HN 0.147 nan 8.370 nan 0.000 0.500 139 F N 1.873 121.835 119.950 0.020 0.000 2.408 139 F HA 0.257 4.784 4.527 -0.001 0.000 0.344 139 F C 1.389 177.197 175.800 0.014 0.000 1.112 139 F CA -0.774 57.234 58.000 0.013 0.000 1.096 139 F CB 1.399 40.406 39.000 0.011 0.000 1.129 139 F HN 0.177 nan 8.300 nan 0.000 0.486 140 S N 1.903 117.726 115.700 0.205 0.000 2.661 140 S HA 0.216 4.686 4.470 -0.000 0.000 0.265 140 S C 1.027 175.689 174.600 0.104 0.000 1.225 140 S CA -0.619 57.649 58.200 0.113 0.000 0.986 140 S CB 0.807 64.052 63.200 0.076 0.000 1.008 140 S HN 0.600 nan 8.310 nan 0.000 0.565 141 E N 0.582 120.823 120.200 0.070 0.000 2.153 141 E HA -0.097 4.252 4.350 -0.000 0.000 0.194 141 E C 2.301 178.938 176.600 0.061 0.000 0.988 141 E CA 1.340 57.775 56.400 0.059 0.000 0.811 141 E CB -0.967 28.759 29.700 0.043 0.000 0.746 141 E HN 0.744 nan 8.360 nan 0.000 0.466 142 A N 1.708 124.561 122.820 0.055 0.000 1.877 142 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 142 A C 2.464 180.092 177.584 0.073 0.000 1.186 142 A CA 2.101 54.167 52.037 0.048 0.000 0.620 142 A CB -0.595 18.413 19.000 0.014 0.000 0.822 142 A HN 0.282 nan 8.150 nan 0.000 0.443 143 A N -0.250 122.613 122.820 0.072 0.000 1.902 143 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 143 A C 1.926 179.578 177.584 0.113 0.000 1.181 143 A CA 1.650 53.737 52.037 0.084 0.000 0.623 143 A CB -0.563 18.462 19.000 0.041 0.000 0.818 143 A HN 0.644 nan 8.150 nan 0.000 0.443 144 E N -0.097 120.151 120.200 0.080 0.000 2.051 144 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 144 E C 2.335 178.971 176.600 0.059 0.000 0.991 144 E CA 1.407 57.839 56.400 0.053 0.000 0.799 144 E CB -0.201 29.528 29.700 0.048 0.000 0.748 144 E HN 0.578 nan 8.360 nan 0.000 0.449 145 S N 0.741 116.488 115.700 0.078 0.000 2.368 145 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 145 S C 1.629 176.293 174.600 0.107 0.000 1.030 145 S CA 0.976 59.221 58.200 0.075 0.000 0.999 145 S CB -0.361 62.882 63.200 0.071 0.000 0.844 145 S HN 0.288 nan 8.310 nan 0.000 0.459 146 F N 2.490 122.425 119.950 -0.026 0.000 2.069 146 F HA -0.127 4.399 4.527 -0.001 0.000 0.298 146 F C 1.805 177.579 175.800 -0.043 0.000 1.113 146 F CA 1.418 59.398 58.000 -0.034 0.000 1.214 146 F CB -0.510 38.466 39.000 -0.041 0.000 0.978 146 F HN 0.095 nan 8.300 nan 0.000 0.474 147 L N -0.686 120.488 121.223 -0.082 0.000 2.056 147 L HA -0.186 4.154 4.340 -0.000 0.000 0.207 147 L C 2.416 179.187 176.870 -0.165 0.000 1.078 147 L CA 0.922 55.626 54.840 -0.228 0.000 0.749 147 L CB -0.907 41.082 42.059 -0.116 0.000 0.901 147 L HN 0.032 nan 8.230 nan 0.000 0.433 148 V N -0.230 119.637 119.914 -0.078 0.000 2.332 148 V HA -0.319 3.800 4.120 -0.000 0.000 0.248 148 V C 2.573 178.626 176.094 -0.069 0.000 1.055 148 V CA 2.475 64.742 62.300 -0.055 0.000 1.038 148 V CB -0.840 30.972 31.823 -0.019 0.000 0.651 148 V HN 0.499 nan 8.190 nan 0.000 0.450 149 T N 0.191 114.697 114.554 -0.080 0.000 2.777 149 T HA -0.100 4.249 4.350 -0.000 0.000 0.266 149 T C 1.890 176.518 174.700 -0.119 0.000 1.040 149 T CA 1.457 63.511 62.100 -0.076 0.000 1.141 149 T CB -0.284 68.555 68.868 -0.048 0.000 0.868 149 T HN 0.297 nan 8.240 nan 0.000 0.444 150 L N 0.410 121.500 121.223 -0.222 0.000 2.046 150 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 150 L C 2.861 179.643 176.870 -0.146 0.000 1.077 150 L CA 0.896 55.597 54.840 -0.231 0.000 0.747 150 L CB -0.633 41.190 42.059 -0.394 0.000 0.896 150 L HN 0.374 nan 8.230 nan 0.000 0.432 151 C N -0.429 118.794 119.300 -0.128 0.000 2.425 151 C HA -0.125 4.335 4.460 -0.000 0.000 0.277 151 C C 3.106 178.081 174.990 -0.026 0.000 1.280 151 C CA 0.686 59.662 59.018 -0.071 0.000 1.744 151 C CB -1.022 26.684 27.740 -0.056 0.000 1.989 151 C HN 0.613 nan 8.230 nan 0.000 0.491 152 A N -0.324 122.481 122.820 -0.024 0.000 1.969 152 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 152 A C 2.160 179.758 177.584 0.022 0.000 1.169 152 A CA 1.757 53.802 52.037 0.012 0.000 0.635 152 A CB -0.679 18.322 19.000 0.001 0.000 0.810 152 A HN 0.741 nan 8.150 nan 0.000 0.445 153 Q N -0.888 118.904 119.800 -0.013 0.000 2.046 153 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 153 Q C 1.952 177.948 176.000 -0.007 0.000 0.975 153 Q CA 1.599 57.394 55.803 -0.012 0.000 0.836 153 Q CB -0.226 28.487 28.738 -0.041 0.000 0.896 153 Q HN 0.502 nan 8.270 nan 0.000 0.428 154 L N 0.902 122.112 121.223 -0.022 0.000 2.131 154 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 154 L C 2.429 179.304 176.870 0.008 0.000 1.092 154 L CA 2.119 56.947 54.840 -0.020 0.000 0.759 154 L CB -0.629 41.408 42.059 -0.035 0.000 0.903 154 L HN 0.391 nan 8.230 nan 0.000 0.435 155 S N -1.353 114.374 115.700 0.046 0.000 2.370 155 S HA -0.125 4.345 4.470 -0.000 0.000 0.226 155 S C 2.074 176.681 174.600 0.012 0.000 1.033 155 S CA 1.058 59.315 58.200 0.095 0.000 1.011 155 S CB -1.395 61.922 63.200 0.195 0.000 0.852 155 S HN 0.462 nan 8.310 nan 0.000 0.457 156 G N 0.853 109.674 108.800 0.035 0.000 2.430 156 G HA2 0.016 3.975 3.960 -0.000 0.000 0.216 156 G HA3 0.016 3.975 3.960 -0.000 0.000 0.216 156 G C 1.421 176.263 174.900 -0.097 0.000 1.146 156 G CA 0.672 45.709 45.100 -0.105 0.000 0.793 156 G HN 0.470 nan 8.290 nan 0.000 0.537 157 V N 1.280 121.173 119.914 -0.035 0.000 2.287 157 V HA -0.192 3.927 4.120 -0.000 0.000 0.248 157 V C 2.759 178.852 176.094 -0.000 0.000 1.053 157 V CA 1.637 63.933 62.300 -0.006 0.000 1.027 157 V CB -0.400 31.414 31.823 -0.015 0.000 0.646 157 V HN 0.388 nan 8.190 nan 0.000 0.447 158 I N 0.368 120.923 120.570 -0.026 0.000 2.202 158 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 158 I C 2.703 178.835 176.117 0.026 0.000 1.091 158 I CA 1.456 62.751 61.300 -0.008 0.000 1.368 158 I CB -0.672 37.352 38.000 0.039 0.000 1.058 158 I HN 0.263 nan 8.210 nan 0.000 0.410 159 A N 0.082 122.828 122.820 -0.123 0.000 1.917 159 A HA -0.317 4.003 4.320 -0.000 0.000 0.219 159 A C 2.365 179.891 177.584 -0.098 0.000 1.182 159 A CA 2.044 53.937 52.037 -0.240 0.000 0.633 159 A CB -1.219 17.163 19.000 -1.029 0.000 0.819 159 A HN 0.574 nan 8.150 nan 0.000 0.448 160 H N -0.167 118.800 119.070 -0.172 0.000 2.353 160 H HA -0.087 4.469 4.556 -0.000 0.000 0.300 160 H C 2.291 177.587 175.328 -0.054 0.000 1.090 160 H CA 1.641 57.634 56.048 -0.092 0.000 1.327 160 H CB -0.138 29.576 29.762 -0.080 0.000 1.383 160 H HN 0.426 nan 8.280 nan 0.000 0.508 161 A N 1.288 124.028 122.820 -0.133 0.000 1.908 161 A HA -0.203 4.116 4.320 -0.000 0.000 0.218 161 A C 2.222 179.683 177.584 -0.206 0.000 1.181 161 A CA 1.513 53.431 52.037 -0.199 0.000 0.627 161 A CB -0.888 18.016 19.000 -0.159 0.000 0.818 161 A HN 0.577 nan 8.150 nan 0.000 0.445 162 H N -0.565 118.427 119.070 -0.129 0.000 2.321 162 H HA -0.082 4.473 4.556 -0.000 0.000 0.300 162 H C 2.523 177.779 175.328 -0.119 0.000 1.087 162 H CA 1.641 57.627 56.048 -0.103 0.000 1.319 162 H CB -0.361 29.352 29.762 -0.080 0.000 1.379 162 H HN 0.535 nan 8.280 nan 0.000 0.501 163 A N 0.872 123.682 122.820 -0.018 0.000 2.067 163 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 163 A C 2.327 179.843 177.584 -0.114 0.000 1.158 163 A CA 1.544 53.547 52.037 -0.057 0.000 0.661 163 A CB -0.372 18.598 19.000 -0.051 0.000 0.801 163 A HN 0.318 nan 8.150 nan 0.000 0.452 164 V N -3.739 116.046 119.914 -0.216 0.000 3.483 164 V HA 0.517 4.636 4.120 -0.000 0.000 0.301 164 V C 1.017 177.029 176.094 -0.136 0.000 1.389 164 V CA 0.232 62.413 62.300 -0.199 0.000 1.101 164 V CB -0.607 31.028 31.823 -0.313 0.000 0.971 164 V HN 0.331 nan 8.190 nan 0.000 0.434 165 G N 0.883 109.615 108.800 -0.113 0.000 2.582 165 G HA2 0.256 4.216 3.960 -0.000 0.000 0.232 165 G HA3 0.256 4.216 3.960 -0.000 0.000 0.232 165 G C -0.174 174.694 174.900 -0.053 0.000 1.458 165 G CA -0.771 44.277 45.100 -0.087 0.000 1.062 165 G HN 0.387 nan 8.290 nan 0.000 0.566 166 N N -0.109 118.565 118.700 -0.042 0.000 2.374 166 N HA 0.006 4.746 4.740 -0.000 0.000 0.241 166 N C 0.105 175.606 175.510 -0.015 0.000 1.262 166 N CA 0.220 53.255 53.050 -0.026 0.000 0.880 166 N CB 0.884 39.358 38.487 -0.022 0.000 1.105 166 N HN 0.228 nan 8.380 nan 0.000 0.438 167 I N 2.023 122.586 120.570 -0.012 0.000 2.243 167 I HA 0.011 4.181 4.170 -0.000 0.000 0.297 167 I C 0.131 176.246 176.117 -0.003 0.000 1.161 167 I CA -0.369 60.927 61.300 -0.007 0.000 1.298 167 I CB -0.587 37.408 38.000 -0.009 0.000 1.475 167 I HN 0.492 nan 8.210 nan 0.000 0.561 168 D N 0.000 120.402 120.400 0.003 0.000 6.856 168 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 168 D CA 0.000 54.003 54.000 0.005 0.000 0.868 168 D CB 0.000 40.806 40.800 0.010 0.000 0.688 168 D HN 0.000 nan 8.370 nan 0.000 0.683