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 1gu0_1_F DATA FIRST_RESID 2 DATA SEQUENCE RSLANAPIMI LNGPNLNLLG QRQPEIYGSD TLADVEALCV KAAAAHGGTV DATA SEQUENCE DFRQSNHEGE LVDWIHEARL NHCGIVINPA AYSHTSVAIL DALNTCDGLP DATA SEQUENCE VVEVHISNIH QREPFRHHSY VSQRADGVVA GCGVQGYVFG VERIAALAG 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.309 176.300 0.015 0.000 0.893 2 R CA 0.000 56.109 56.100 0.014 0.000 0.921 2 R CB 0.000 30.311 30.300 0.018 0.000 0.687 3 S N 1.548 117.254 115.700 0.011 0.000 2.713 3 S HA 0.323 4.793 4.470 -0.000 0.000 0.277 3 S C 0.993 175.601 174.600 0.013 0.000 1.168 3 S CA -0.710 57.498 58.200 0.013 0.000 0.994 3 S CB 1.060 64.268 63.200 0.013 0.000 1.054 3 S HN 0.525 nan 8.310 nan 0.000 0.555 4 L N 0.989 122.223 121.223 0.018 0.000 2.083 4 L HA 0.130 4.470 4.340 -0.000 0.000 0.209 4 L C 2.700 179.582 176.870 0.021 0.000 1.083 4 L CA 2.173 57.027 54.840 0.023 0.000 0.752 4 L CB -1.166 40.914 42.059 0.035 0.000 0.899 4 L HN 0.950 nan 8.230 nan 0.000 0.433 5 A N -1.471 121.361 122.820 0.019 0.000 2.067 5 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 5 A C 2.042 179.627 177.584 0.001 0.000 1.156 5 A CA 1.368 53.414 52.037 0.014 0.000 0.683 5 A CB -0.627 18.382 19.000 0.015 0.000 0.808 5 A HN 0.576 nan 8.150 nan 0.000 0.455 6 N N -0.678 118.021 118.700 -0.002 0.000 2.173 6 N HA 0.237 4.977 4.740 -0.000 0.000 0.184 6 N C 0.469 175.960 175.510 -0.031 0.000 1.025 6 N CA 0.669 53.712 53.050 -0.012 0.000 0.852 6 N CB 0.034 38.517 38.487 -0.008 0.000 0.998 6 N HN 0.462 nan 8.380 nan 0.000 0.427 7 A N 0.436 123.233 122.820 -0.039 0.000 2.556 7 A HA 0.555 4.874 4.320 -0.000 0.000 0.294 7 A C -2.693 174.846 177.584 -0.075 0.000 1.091 7 A CA -1.307 50.678 52.037 -0.087 0.000 0.704 7 A CB 1.356 20.297 19.000 -0.099 0.000 1.300 7 A HN -0.132 nan 8.150 nan 0.000 0.406 8 P HA 0.423 nan 4.420 nan 0.000 0.274 8 P C -0.682 176.651 177.300 0.054 0.000 1.246 8 P CA -0.133 62.940 63.100 -0.044 0.000 0.795 8 P CB 0.499 32.161 31.700 -0.063 0.000 1.006 9 I N 1.149 121.778 120.570 0.098 0.000 2.371 9 I HA 0.204 4.374 4.170 -0.000 0.000 0.290 9 I C 0.913 177.135 176.117 0.176 0.000 1.028 9 I CA -0.708 60.668 61.300 0.126 0.000 1.345 9 I CB 0.719 38.772 38.000 0.088 0.000 1.407 9 I HN 0.254 nan 8.210 nan 0.000 0.501 10 M N 8.321 128.023 119.600 0.170 0.000 2.162 10 M HA 0.340 4.820 4.480 -0.000 0.000 0.356 10 M C -0.866 175.427 176.300 -0.012 0.000 1.303 10 M CA 0.324 55.644 55.300 0.032 0.000 1.116 10 M CB 0.189 32.665 32.600 -0.207 0.000 1.632 10 M HN 0.275 nan 8.290 nan 0.000 0.469 11 I N 7.617 128.158 120.570 -0.048 0.000 2.382 11 I HA 0.362 4.531 4.170 -0.000 0.000 0.286 11 I C -0.894 175.062 176.117 -0.268 0.000 1.002 11 I CA -0.372 60.866 61.300 -0.104 0.000 1.135 11 I CB 0.495 38.453 38.000 -0.069 0.000 1.288 11 I HN 0.700 nan 8.210 nan 0.000 0.448 12 L N 6.487 127.609 121.223 -0.169 0.000 2.346 12 L HA 0.564 4.904 4.340 -0.000 0.000 0.274 12 L C -0.187 176.626 176.870 -0.095 0.000 1.007 12 L CA -0.603 54.166 54.840 -0.119 0.000 0.818 12 L CB 2.121 44.182 42.059 0.004 0.000 1.284 12 L HN 0.514 nan 8.230 nan 0.000 0.424 13 N N 1.452 120.120 118.700 -0.053 0.000 2.410 13 N HA 0.336 5.076 4.740 -0.000 0.000 0.287 13 N C -0.197 175.339 175.510 0.044 0.000 1.044 13 N CA -0.273 52.766 53.050 -0.019 0.000 0.881 13 N CB 2.683 41.127 38.487 -0.072 0.000 1.405 13 N HN 0.789 nan 8.380 nan 0.000 0.490 14 G N 1.784 110.601 108.800 0.027 0.000 2.489 14 G HA2 0.294 4.253 3.960 -0.000 0.000 0.271 14 G HA3 0.294 4.253 3.960 -0.000 0.000 0.271 14 G C -2.414 172.463 174.900 -0.038 0.000 1.427 14 G CA -0.719 44.395 45.100 0.024 0.000 1.057 14 G HN 0.259 nan 8.290 nan 0.000 0.532 15 P HA 0.018 nan 4.420 nan 0.000 0.269 15 P C -0.144 177.080 177.300 -0.127 0.000 1.209 15 P CA 0.162 63.151 63.100 -0.184 0.000 0.776 15 P CB 0.667 32.130 31.700 -0.394 0.000 0.876 16 N N -0.293 118.350 118.700 -0.094 0.000 2.955 16 N HA -0.172 4.567 4.740 -0.000 0.000 0.230 16 N C 0.956 176.440 175.510 -0.043 0.000 0.891 16 N CA 0.965 53.972 53.050 -0.072 0.000 1.002 16 N CB -1.622 36.814 38.487 -0.085 0.000 1.063 16 N HN 0.432 nan 8.380 nan 0.000 0.601 17 L N 1.526 122.737 121.223 -0.020 0.000 2.418 17 L HA -0.004 4.336 4.340 -0.000 0.000 0.218 17 L C 2.068 178.953 176.870 0.025 0.000 1.125 17 L CA 0.785 55.632 54.840 0.012 0.000 0.835 17 L CB -0.312 41.774 42.059 0.044 0.000 0.953 17 L HN 0.291 nan 8.230 nan 0.000 0.454 18 N N 0.989 119.702 118.700 0.021 0.000 2.289 18 N HA -0.204 4.536 4.740 -0.000 0.000 0.184 18 N C 1.492 177.009 175.510 0.012 0.000 1.016 18 N CA 1.270 54.338 53.050 0.030 0.000 0.872 18 N CB -0.386 38.120 38.487 0.031 0.000 0.973 18 N HN 0.405 nan 8.380 nan 0.000 0.433 19 L N 0.208 121.427 121.223 -0.008 0.000 2.591 19 L HA 0.198 4.538 4.340 -0.000 0.000 0.228 19 L C 0.541 177.395 176.870 -0.026 0.000 1.133 19 L CA -0.487 54.340 54.840 -0.022 0.000 0.880 19 L CB -0.314 41.721 42.059 -0.041 0.000 1.033 19 L HN 0.082 nan 8.230 nan 0.000 0.450 20 L N 0.825 122.041 121.223 -0.011 0.000 2.525 20 L HA 0.146 4.486 4.340 -0.000 0.000 0.278 20 L C 1.370 178.241 176.870 0.001 0.000 1.218 20 L CA 1.389 56.226 54.840 -0.005 0.000 0.878 20 L CB 0.525 42.594 42.059 0.017 0.000 1.127 20 L HN 0.329 nan 8.230 nan 0.000 0.492 21 G N 2.829 111.637 108.800 0.013 0.000 2.189 21 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.267 21 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.267 21 G C 0.677 175.590 174.900 0.021 0.000 0.975 21 G CA 0.783 45.900 45.100 0.028 0.000 0.644 21 G HN 0.681 nan 8.290 nan 0.000 0.537 22 Q N -1.000 118.804 119.800 0.005 0.000 2.172 22 Q HA 0.376 4.716 4.340 -0.000 0.000 0.217 22 Q C 1.981 177.983 176.000 0.003 0.000 0.832 22 Q CA -0.362 55.444 55.803 0.004 0.000 1.010 22 Q CB 0.710 29.446 28.738 -0.003 0.000 1.133 22 Q HN 0.549 nan 8.270 nan 0.000 0.489 23 R N 0.630 121.135 120.500 0.007 0.000 1.730 23 R HA 0.218 4.557 4.340 -0.000 0.000 0.132 23 R C 0.635 176.984 176.300 0.082 0.000 2.109 23 R CA 0.846 56.952 56.100 0.011 0.000 1.772 23 R CB 0.016 30.268 30.300 -0.081 0.000 1.311 23 R HN 0.034 nan 8.270 nan 0.000 0.482 24 Q N 2.190 122.106 119.800 0.192 0.000 2.636 24 Q HA 0.300 4.640 4.340 -0.000 0.000 0.233 24 Q C -2.488 173.601 176.000 0.148 0.000 1.143 24 Q CA -2.071 53.842 55.803 0.183 0.000 0.969 24 Q CB 0.678 29.554 28.738 0.229 0.000 1.185 24 Q HN 0.198 nan 8.270 nan 0.000 0.546 25 P HA 0.332 nan 4.420 nan 0.000 0.258 25 P C 0.528 177.849 177.300 0.034 0.000 1.563 25 P CA 1.632 64.768 63.100 0.061 0.000 1.241 25 P CB 0.230 31.955 31.700 0.041 0.000 1.811 26 E N 0.345 120.556 120.200 0.019 0.000 1.532 26 E HA -0.023 4.327 4.350 -0.000 0.000 0.234 26 E C 1.337 177.897 176.600 -0.068 0.000 1.061 26 E CA 0.488 56.879 56.400 -0.015 0.000 1.424 26 E CB -1.297 28.399 29.700 -0.006 0.000 4.305 26 E HN 0.111 nan 8.360 nan 0.000 0.816 27 I N 0.043 120.543 120.570 -0.117 0.000 2.628 27 I HA 0.619 4.789 4.170 -0.000 0.000 0.255 27 I C 1.561 177.338 176.117 -0.566 0.000 1.119 27 I CA 1.064 62.161 61.300 -0.339 0.000 1.448 27 I CB -0.406 37.347 38.000 -0.411 0.000 1.133 27 I HN 0.437 nan 8.210 nan 0.000 0.438 28 Y N 0.614 120.918 120.300 0.008 0.000 2.519 28 Y HA 0.668 5.218 4.550 -0.000 0.000 0.324 28 Y C 1.323 177.228 175.900 0.009 0.000 1.214 28 Y CA -0.927 57.179 58.100 0.011 0.000 1.260 28 Y CB 0.404 38.871 38.460 0.012 0.000 1.311 28 Y HN 0.296 nan 8.280 nan 0.000 0.505 29 G N -0.302 108.599 108.800 0.168 0.000 2.661 29 G HA2 0.130 4.090 3.960 -0.000 0.000 0.272 29 G HA3 0.130 4.090 3.960 -0.000 0.000 0.272 29 G C 0.714 175.660 174.900 0.076 0.000 1.296 29 G CA 0.183 45.337 45.100 0.089 0.000 0.998 29 G HN 0.582 nan 8.290 nan 0.000 0.553 30 S N -1.252 114.474 115.700 0.043 0.000 2.526 30 S HA 0.131 4.601 4.470 -0.000 0.000 0.220 30 S C 0.412 175.021 174.600 0.015 0.000 1.017 30 S CA -0.248 57.969 58.200 0.029 0.000 0.930 30 S CB -0.121 63.089 63.200 0.016 0.000 0.856 30 S HN 0.554 nan 8.310 nan 0.000 0.497 31 D N 3.068 123.476 120.400 0.014 0.000 2.424 31 D HA 0.172 4.812 4.640 -0.000 0.000 0.244 31 D C 0.524 176.818 176.300 -0.010 0.000 1.134 31 D CA 0.508 54.504 54.000 -0.007 0.000 0.881 31 D CB 1.373 42.165 40.800 -0.013 0.000 1.191 31 D HN 0.428 nan 8.370 nan 0.000 0.445 32 T N -1.134 113.402 114.554 -0.030 0.000 2.936 32 T HA 0.212 4.562 4.350 -0.000 0.000 0.282 32 T C 1.164 175.830 174.700 -0.056 0.000 1.003 32 T CA -0.874 61.208 62.100 -0.031 0.000 1.005 32 T CB 1.189 70.037 68.868 -0.032 0.000 1.097 32 T HN 0.071 nan 8.240 nan 0.000 0.532 33 L N 1.107 122.312 121.223 -0.031 0.000 2.261 33 L HA 0.118 4.458 4.340 -0.000 0.000 0.216 33 L C 2.652 179.445 176.870 -0.129 0.000 1.114 33 L CA 1.975 56.806 54.840 -0.015 0.000 0.777 33 L CB -1.288 40.826 42.059 0.092 0.000 0.910 33 L HN 0.966 nan 8.230 nan 0.000 0.440 34 A N -1.322 121.424 122.820 -0.123 0.000 1.929 34 A HA -0.143 4.176 4.320 -0.000 0.000 0.216 34 A C 1.973 179.430 177.584 -0.212 0.000 1.176 34 A CA 1.438 53.366 52.037 -0.182 0.000 0.628 34 A CB -0.453 18.481 19.000 -0.111 0.000 0.816 34 A HN 0.425 nan 8.150 nan 0.000 0.444 35 D N 0.038 120.346 120.400 -0.155 0.000 2.117 35 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 35 D C 2.068 178.247 176.300 -0.202 0.000 0.987 35 D CA 1.474 55.386 54.000 -0.147 0.000 0.829 35 D CB -0.344 40.399 40.800 -0.095 0.000 0.961 35 D HN 0.230 nan 8.370 nan 0.000 0.460 36 V N 1.267 121.028 119.914 -0.255 0.000 2.343 36 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 36 V C 2.495 178.322 176.094 -0.445 0.000 1.051 36 V CA 1.779 63.871 62.300 -0.345 0.000 1.036 36 V CB -0.470 31.089 31.823 -0.441 0.000 0.654 36 V HN 0.229 nan 8.190 nan 0.000 0.451 37 E N 0.511 120.251 120.200 -0.767 0.000 2.077 37 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 37 E C 2.214 178.520 176.600 -0.489 0.000 0.989 37 E CA 1.392 57.103 56.400 -1.148 0.000 0.800 37 E CB -0.244 28.557 29.700 -1.498 0.000 0.746 37 E HN 0.546 nan 8.360 nan 0.000 0.452 38 A N 0.960 123.578 122.820 -0.337 0.000 1.972 38 A HA -0.118 4.201 4.320 -0.000 0.000 0.219 38 A C 2.185 179.691 177.584 -0.131 0.000 1.169 38 A CA 1.018 52.941 52.037 -0.191 0.000 0.635 38 A CB -0.560 18.352 19.000 -0.146 0.000 0.810 38 A HN 0.322 nan 8.150 nan 0.000 0.446 39 L N -0.990 120.153 121.223 -0.134 0.000 2.141 39 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 39 L C 2.620 179.475 176.870 -0.025 0.000 1.094 39 L CA 1.019 55.819 54.840 -0.067 0.000 0.763 39 L CB -0.614 41.408 42.059 -0.061 0.000 0.908 39 L HN 0.480 nan 8.230 nan 0.000 0.437 40 C N -1.257 118.022 119.300 -0.034 0.000 2.453 40 C HA -0.103 4.356 4.460 -0.000 0.000 0.277 40 C C 2.811 177.822 174.990 0.035 0.000 1.262 40 C CA 0.267 59.315 59.018 0.050 0.000 1.718 40 C CB -0.440 27.380 27.740 0.133 0.000 2.031 40 C HN 0.321 nan 8.230 nan 0.000 0.480 41 V N 1.395 121.298 119.914 -0.017 0.000 2.287 41 V HA -0.280 3.839 4.120 -0.000 0.000 0.248 41 V C 2.578 178.679 176.094 0.012 0.000 1.053 41 V CA 2.309 64.605 62.300 -0.006 0.000 1.027 41 V CB -0.679 31.116 31.823 -0.046 0.000 0.646 41 V HN 0.592 nan 8.190 nan 0.000 0.447 42 K N -0.011 120.390 120.400 0.002 0.000 2.057 42 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 42 K C 2.188 178.817 176.600 0.048 0.000 1.049 42 K CA 1.515 57.810 56.287 0.014 0.000 0.931 42 K CB -0.311 32.189 32.500 0.000 0.000 0.714 42 K HN 0.425 nan 8.250 nan 0.000 0.440 43 A N 1.037 123.899 122.820 0.071 0.000 1.902 43 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 43 A C 2.304 180.001 177.584 0.188 0.000 1.181 43 A CA 1.919 54.034 52.037 0.131 0.000 0.623 43 A CB -0.738 18.340 19.000 0.129 0.000 0.818 43 A HN 0.489 nan 8.150 nan 0.000 0.443 44 A N -0.446 122.452 122.820 0.131 0.000 1.968 44 A HA 0.296 4.615 4.320 -0.000 0.000 0.217 44 A C 2.438 180.099 177.584 0.128 0.000 1.169 44 A CA 1.657 53.773 52.037 0.132 0.000 0.638 44 A CB -0.831 18.222 19.000 0.089 0.000 0.812 44 A HN 0.990 nan 8.150 nan 0.000 0.446 45 A N 0.052 122.921 122.820 0.082 0.000 1.933 45 A HA 0.183 4.503 4.320 -0.000 0.000 0.218 45 A C 2.425 180.030 177.584 0.036 0.000 1.175 45 A CA 1.810 53.877 52.037 0.049 0.000 0.628 45 A CB -0.892 18.122 19.000 0.022 0.000 0.814 45 A HN 1.032 nan 8.150 nan 0.000 0.444 46 A N -1.382 121.458 122.820 0.034 0.000 2.019 46 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 46 A C 1.694 179.155 177.584 -0.205 0.000 1.164 46 A CA 1.354 53.345 52.037 -0.076 0.000 0.644 46 A CB -0.717 18.225 19.000 -0.097 0.000 0.805 46 A HN 0.673 nan 8.150 nan 0.000 0.449 47 H N -1.275 117.809 119.070 0.022 0.000 2.507 47 H HA 0.275 4.830 4.556 -0.001 0.000 0.294 47 H C 1.514 176.851 175.328 0.016 0.000 1.064 47 H CA 0.365 56.425 56.048 0.021 0.000 1.138 47 H CB -0.164 29.614 29.762 0.028 0.000 1.515 47 H HN 0.600 nan 8.280 nan 0.000 0.547 48 G N 1.113 109.956 108.800 0.071 0.000 2.203 48 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.263 48 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.263 48 G C 0.695 175.630 174.900 0.058 0.000 1.012 48 G CA 0.426 45.557 45.100 0.051 0.000 0.749 48 G HN 0.683 nan 8.290 nan 0.000 0.512 49 G N -1.431 107.417 108.800 0.079 0.000 2.601 49 G HA2 0.931 4.890 3.960 -0.000 0.000 0.317 49 G HA3 0.931 4.890 3.960 -0.000 0.000 0.317 49 G C 0.036 174.963 174.900 0.046 0.000 1.246 49 G CA 0.527 45.663 45.100 0.060 0.000 1.012 49 G HN 1.254 nan 8.290 nan 0.000 0.494 50 T N -3.060 111.515 114.554 0.034 0.000 2.907 50 T HA 0.751 5.101 4.350 -0.000 0.000 0.290 50 T C -0.313 174.415 174.700 0.046 0.000 1.066 50 T CA -0.340 61.778 62.100 0.029 0.000 1.012 50 T CB 1.418 70.291 68.868 0.008 0.000 1.184 50 T HN 1.518 nan 8.240 nan 0.000 0.522 51 V N -1.719 118.229 119.914 0.056 0.000 3.040 51 V HA 0.849 4.968 4.120 -0.000 0.000 0.312 51 V C -1.746 174.407 176.094 0.099 0.000 1.115 51 V CA -0.905 61.452 62.300 0.094 0.000 0.998 51 V CB 2.053 33.954 31.823 0.131 0.000 1.042 51 V HN 1.036 nan 8.190 nan 0.000 0.433 52 D N 1.870 122.348 120.400 0.130 0.000 2.440 52 D HA 0.385 5.024 4.640 -0.000 0.000 0.252 52 D C -1.603 174.746 176.300 0.082 0.000 1.180 52 D CA -0.200 53.861 54.000 0.102 0.000 0.894 52 D CB 1.256 42.164 40.800 0.180 0.000 1.111 52 D HN 0.575 nan 8.370 nan 0.000 0.544 53 F N 3.821 123.729 119.950 -0.069 0.000 2.415 53 F HA 0.554 5.081 4.527 -0.001 0.000 0.348 53 F C -0.083 175.638 175.800 -0.131 0.000 1.119 53 F CA -0.340 57.615 58.000 -0.074 0.000 1.069 53 F CB 0.722 39.688 39.000 -0.056 0.000 1.124 53 F HN 0.181 nan 8.300 nan 0.000 0.472 54 R N 3.949 124.220 120.500 -0.382 0.000 2.774 54 R HA 0.410 4.750 4.340 -0.000 0.000 0.272 54 R C -1.634 174.543 176.300 -0.205 0.000 1.000 54 R CA -1.167 54.737 56.100 -0.325 0.000 0.906 54 R CB 2.426 32.286 30.300 -0.734 0.000 1.227 54 R HN 0.531 nan 8.270 nan 0.000 0.468 55 Q N 1.393 121.228 119.800 0.059 0.000 2.345 55 Q HA 0.502 4.842 4.340 -0.000 0.000 0.275 55 Q C -1.811 174.402 176.000 0.355 0.000 1.063 55 Q CA -0.291 55.613 55.803 0.168 0.000 0.819 55 Q CB 2.758 31.561 28.738 0.108 0.000 1.356 55 Q HN 0.619 nan 8.270 nan 0.000 0.418 56 S N 2.403 118.267 115.700 0.274 0.000 2.537 56 S HA 0.466 4.936 4.470 -0.000 0.000 0.270 56 S C -0.541 174.089 174.600 0.050 0.000 1.142 56 S CA -0.481 57.822 58.200 0.172 0.000 0.870 56 S CB 1.051 64.251 63.200 -0.001 0.000 1.112 56 S HN 0.688 nan 8.310 nan 0.000 0.466 57 N N 1.652 120.311 118.700 -0.068 0.000 2.336 57 N HA 0.107 4.847 4.740 -0.000 0.000 0.189 57 N C -0.597 174.800 175.510 -0.188 0.000 1.113 57 N CA 0.362 53.300 53.050 -0.186 0.000 0.858 57 N CB -0.002 38.298 38.487 -0.312 0.000 0.970 57 N HN 0.593 nan 8.380 nan 0.000 0.471 58 H N 0.539 119.641 119.070 0.054 0.000 2.519 58 H HA 0.102 4.657 4.556 -0.000 0.000 0.316 58 H C 0.929 176.179 175.328 -0.131 0.000 1.065 58 H CA -0.240 55.798 56.048 -0.017 0.000 1.264 58 H CB 2.153 31.841 29.762 -0.124 0.000 1.413 58 H HN 0.191 nan 8.280 nan 0.000 0.465 59 E N 3.366 123.456 120.200 -0.184 0.000 2.048 59 E HA -0.179 4.171 4.350 -0.000 0.000 0.202 59 E C 2.017 178.417 176.600 -0.334 0.000 1.021 59 E CA 1.612 57.691 56.400 -0.536 0.000 0.825 59 E CB -0.214 29.047 29.700 -0.733 0.000 0.756 59 E HN 0.898 nan 8.360 nan 0.000 0.454 60 G N 0.311 108.957 108.800 -0.257 0.000 2.448 60 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.219 60 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.219 60 G C 1.412 176.114 174.900 -0.330 0.000 1.127 60 G CA 0.922 45.872 45.100 -0.251 0.000 0.766 60 G HN 0.447 nan 8.290 nan 0.000 0.552 61 E N -0.179 119.786 120.200 -0.391 0.000 2.122 61 E HA 0.055 4.405 4.350 -0.000 0.000 0.190 61 E C 2.436 178.501 176.600 -0.892 0.000 0.977 61 E CA -0.030 55.959 56.400 -0.685 0.000 0.820 61 E CB -0.135 29.128 29.700 -0.729 0.000 0.770 61 E HN 0.424 nan 8.360 nan 0.000 0.462 62 L N 0.483 121.372 121.223 -0.557 0.000 2.042 62 L HA -0.193 4.146 4.340 -0.000 0.000 0.210 62 L C 2.525 179.242 176.870 -0.255 0.000 1.076 62 L CA 0.875 55.531 54.840 -0.307 0.000 0.749 62 L CB -0.411 41.568 42.059 -0.133 0.000 0.893 62 L HN 0.108 nan 8.230 nan 0.000 0.432 63 V N -0.217 119.503 119.914 -0.323 0.000 2.332 63 V HA -0.306 3.813 4.120 -0.000 0.000 0.248 63 V C 2.126 177.865 176.094 -0.591 0.000 1.055 63 V CA 1.915 63.967 62.300 -0.413 0.000 1.038 63 V CB -0.534 31.065 31.823 -0.373 0.000 0.651 63 V HN 0.447 nan 8.190 nan 0.000 0.450 64 D N -1.073 119.057 120.400 -0.450 0.000 2.117 64 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 64 D C 1.939 178.202 176.300 -0.061 0.000 0.987 64 D CA 1.196 55.020 54.000 -0.293 0.000 0.829 64 D CB -0.197 40.453 40.800 -0.250 0.000 0.961 64 D HN 0.535 nan 8.370 nan 0.000 0.460 65 W N 0.798 122.007 121.300 -0.151 0.000 2.476 65 W HA 0.174 4.834 4.660 -0.001 0.000 0.281 65 W C 2.256 178.691 176.519 -0.141 0.000 1.230 65 W CA -0.305 56.966 57.345 -0.123 0.000 1.287 65 W CB -0.986 28.405 29.460 -0.114 0.000 1.108 65 W HN 0.006 nan 8.180 nan 0.000 0.567 66 I N -0.375 120.230 120.570 0.058 0.000 2.163 66 I HA -0.352 3.818 4.170 -0.000 0.000 0.243 66 I C 2.270 178.438 176.117 0.085 0.000 1.085 66 I CA 1.722 63.030 61.300 0.014 0.000 1.347 66 I CB -0.740 37.240 38.000 -0.033 0.000 1.044 66 I HN 0.034 nan 8.210 nan 0.000 0.408 67 H N -0.413 118.677 119.070 0.033 0.000 2.421 67 H HA -0.198 4.357 4.556 -0.000 0.000 0.298 67 H C 2.167 177.521 175.328 0.045 0.000 1.087 67 H CA 1.133 57.198 56.048 0.028 0.000 1.330 67 H CB 0.085 29.859 29.762 0.019 0.000 1.388 67 H HN 0.410 nan 8.280 nan 0.000 0.526 68 E N 0.813 121.119 120.200 0.176 0.000 2.107 68 E HA -0.121 4.228 4.350 -0.000 0.000 0.191 68 E C 2.336 178.996 176.600 0.100 0.000 0.982 68 E CA 0.657 57.137 56.400 0.134 0.000 0.809 68 E CB 0.043 29.822 29.700 0.132 0.000 0.756 68 E HN 0.460 nan 8.360 nan 0.000 0.459 69 A N 1.406 124.222 122.820 -0.007 0.000 1.929 69 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 69 A C 2.152 179.795 177.584 0.097 0.000 1.176 69 A CA 1.258 53.252 52.037 -0.072 0.000 0.628 69 A CB -0.496 18.408 19.000 -0.160 0.000 0.816 69 A HN 0.204 nan 8.150 nan 0.000 0.444 70 R N -0.505 120.046 120.500 0.085 0.000 2.170 70 R HA -0.087 4.253 4.340 -0.000 0.000 0.242 70 R C 1.265 177.616 176.300 0.084 0.000 1.145 70 R CA 1.680 57.830 56.100 0.083 0.000 0.984 70 R CB -0.228 30.124 30.300 0.086 0.000 0.869 70 R HN 0.539 nan 8.270 nan 0.000 0.455 71 L N -1.003 120.283 121.223 0.104 0.000 2.642 71 L HA 0.169 4.509 4.340 -0.000 0.000 0.233 71 L C 0.938 177.871 176.870 0.105 0.000 1.077 71 L CA 0.109 55.001 54.840 0.088 0.000 0.879 71 L CB 0.286 42.390 42.059 0.074 0.000 1.151 71 L HN 0.126 nan 8.230 nan 0.000 0.495 72 N N -1.620 117.193 118.700 0.188 0.000 2.159 72 N HA 0.144 4.883 4.740 -0.000 0.000 0.217 72 N C -0.430 175.117 175.510 0.062 0.000 1.223 72 N CA 0.045 53.183 53.050 0.146 0.000 0.896 72 N CB 1.100 39.680 38.487 0.155 0.000 1.064 72 N HN 0.262 nan 8.380 nan 0.000 0.518 73 H N -0.717 118.364 119.070 0.018 0.000 2.894 73 H HA 0.247 4.803 4.556 -0.001 0.000 0.368 73 H C 0.805 176.142 175.328 0.015 0.000 1.181 73 H CA -1.036 55.020 56.048 0.013 0.000 1.146 73 H CB 1.281 31.049 29.762 0.010 0.000 1.839 73 H HN 0.078 nan 8.280 nan 0.000 0.557 74 C N -0.518 118.849 119.300 0.112 0.000 2.697 74 C HA 0.758 5.218 4.460 -0.000 0.000 0.267 74 C C 0.875 175.905 174.990 0.066 0.000 1.278 74 C CA 0.336 59.394 59.018 0.067 0.000 1.708 74 C CB -1.296 26.467 27.740 0.037 0.000 1.860 74 C HN 0.913 nan 8.230 nan 0.000 0.589 75 G N -0.036 108.818 108.800 0.089 0.000 2.355 75 G HA2 0.501 4.461 3.960 -0.000 0.000 0.296 75 G HA3 0.501 4.461 3.960 -0.000 0.000 0.296 75 G C -1.848 173.082 174.900 0.051 0.000 1.507 75 G CA -0.677 44.457 45.100 0.057 0.000 0.823 75 G HN 0.271 nan 8.290 nan 0.000 0.569 76 I N 0.282 120.866 120.570 0.024 0.000 2.533 76 I HA 0.473 4.642 4.170 -0.000 0.000 0.290 76 I C -0.477 175.637 176.117 -0.005 0.000 1.056 76 I CA -1.159 60.144 61.300 0.004 0.000 1.057 76 I CB 2.421 40.416 38.000 -0.008 0.000 1.240 76 I HN 0.262 nan 8.210 nan 0.000 0.423 77 V N 7.104 127.013 119.914 -0.008 0.000 2.347 77 V HA 0.479 4.598 4.120 -0.000 0.000 0.280 77 V C -0.285 175.772 176.094 -0.061 0.000 1.021 77 V CA -0.507 61.777 62.300 -0.027 0.000 0.847 77 V CB 1.912 33.745 31.823 0.017 0.000 0.990 77 V HN 0.523 nan 8.190 nan 0.000 0.444 78 I N 4.671 125.180 120.570 -0.101 0.000 2.498 78 I HA 0.553 4.723 4.170 -0.000 0.000 0.290 78 I C -0.769 175.219 176.117 -0.215 0.000 1.032 78 I CA -0.491 60.738 61.300 -0.117 0.000 1.073 78 I CB 1.913 39.869 38.000 -0.073 0.000 1.251 78 I HN 0.594 nan 8.210 nan 0.000 0.426 79 N N 8.855 127.434 118.700 -0.202 0.000 2.558 79 N HA 0.452 5.192 4.740 -0.000 0.000 0.242 79 N C -2.375 173.047 175.510 -0.147 0.000 0.979 79 N CA -2.360 50.529 53.050 -0.268 0.000 0.931 79 N CB 1.696 40.060 38.487 -0.206 0.000 1.122 79 N HN 0.319 nan 8.380 nan 0.000 0.508 80 P HA 0.186 nan 4.420 nan 0.000 0.245 80 P C 0.451 177.729 177.300 -0.038 0.000 1.206 80 P CA 0.381 63.458 63.100 -0.038 0.000 0.781 80 P CB 0.273 31.965 31.700 -0.013 0.000 0.994 81 A N 0.894 123.682 122.820 -0.053 0.000 5.479 81 A HA -0.299 4.021 4.320 -0.000 0.000 0.301 81 A C 2.021 179.565 177.584 -0.066 0.000 1.961 81 A CA 1.698 53.717 52.037 -0.029 0.000 0.716 81 A CB -2.159 16.791 19.000 -0.084 0.000 1.266 81 A HN 0.276 nan 8.150 nan 0.000 0.372 82 A N -2.899 119.850 122.820 -0.117 0.000 1.978 82 A HA 0.070 4.390 4.320 -0.000 0.000 0.220 82 A C 1.776 179.349 177.584 -0.019 0.000 1.170 82 A CA 2.566 54.583 52.037 -0.034 0.000 0.636 82 A CB -0.783 18.148 19.000 -0.116 0.000 0.810 82 A HN 1.237 nan 8.150 nan 0.000 0.448 83 Y N 1.165 121.463 120.300 -0.005 0.000 2.403 83 Y HA -0.137 4.413 4.550 -0.000 0.000 0.291 83 Y C 2.773 178.650 175.900 -0.038 0.000 1.143 83 Y CA 0.474 58.568 58.100 -0.011 0.000 1.257 83 Y CB -1.116 37.329 38.460 -0.025 0.000 0.984 83 Y HN 0.302 nan 8.280 nan 0.000 0.550 84 S N -0.759 114.912 115.700 -0.048 0.000 2.387 84 S HA -0.209 4.260 4.470 -0.000 0.000 0.230 84 S C 1.414 175.924 174.600 -0.150 0.000 1.035 84 S CA 1.746 59.839 58.200 -0.178 0.000 1.014 84 S CB -0.375 62.617 63.200 -0.346 0.000 0.836 84 S HN 0.630 nan 8.310 nan 0.000 0.466 85 H N 0.177 119.380 119.070 0.220 0.000 2.592 85 H HA 0.202 4.757 4.556 -0.000 0.000 0.265 85 H C 2.045 177.605 175.328 0.386 0.000 0.955 85 H CA 1.484 57.674 56.048 0.237 0.000 1.175 85 H CB -0.153 29.746 29.762 0.229 0.000 1.433 85 H HN 0.623 nan 8.280 nan 0.000 0.537 86 T N -3.300 111.516 114.554 0.436 0.000 2.958 86 T HA 0.117 4.467 4.350 -0.000 0.000 0.256 86 T C 0.971 175.783 174.700 0.187 0.000 0.983 86 T CA -0.219 62.100 62.100 0.365 0.000 0.924 86 T CB 0.055 69.082 68.868 0.265 0.000 1.136 86 T HN 0.011 nan 8.240 nan 0.000 0.506 87 S N 1.770 117.562 115.700 0.153 0.000 2.835 87 S HA 0.407 4.876 4.470 -0.000 0.000 0.286 87 S C 1.282 175.742 174.600 -0.233 0.000 1.194 87 S CA -0.557 57.599 58.200 -0.074 0.000 1.031 87 S CB -0.070 63.084 63.200 -0.076 0.000 1.216 87 S HN 0.275 nan 8.310 nan 0.000 0.502 88 V N 4.709 124.339 119.914 -0.473 0.000 2.469 88 V HA -0.214 3.906 4.120 -0.000 0.000 0.251 88 V C 2.666 178.638 176.094 -0.204 0.000 1.064 88 V CA 2.237 64.275 62.300 -0.438 0.000 1.066 88 V CB -1.151 30.411 31.823 -0.435 0.000 0.667 88 V HN 0.865 nan 8.190 nan 0.000 0.461 89 A N -0.052 122.659 122.820 -0.182 0.000 1.898 89 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 89 A C 2.175 179.692 177.584 -0.113 0.000 1.181 89 A CA 1.770 53.725 52.037 -0.136 0.000 0.620 89 A CB -0.458 18.446 19.000 -0.160 0.000 0.819 89 A HN 0.510 nan 8.150 nan 0.000 0.442 90 I N -0.675 119.822 120.570 -0.121 0.000 2.315 90 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 90 I C 2.412 178.511 176.117 -0.031 0.000 1.117 90 I CA 1.065 62.316 61.300 -0.081 0.000 1.404 90 I CB -0.229 37.728 38.000 -0.071 0.000 1.071 90 I HN 0.434 nan 8.210 nan 0.000 0.419 91 L N 0.865 122.078 121.223 -0.018 0.000 2.046 91 L HA -0.227 4.112 4.340 -0.000 0.000 0.208 91 L C 1.869 178.747 176.870 0.014 0.000 1.077 91 L CA 2.058 56.911 54.840 0.022 0.000 0.747 91 L CB -0.758 41.341 42.059 0.066 0.000 0.896 91 L HN 0.137 nan 8.230 nan 0.000 0.432 92 D N 0.096 120.491 120.400 -0.008 0.000 2.144 92 D HA -0.125 4.514 4.640 -0.000 0.000 0.199 92 D C 2.222 178.547 176.300 0.040 0.000 0.984 92 D CA 1.450 55.455 54.000 0.009 0.000 0.834 92 D CB -0.224 40.573 40.800 -0.005 0.000 0.955 92 D HN 0.538 nan 8.370 nan 0.000 0.465 93 A N 0.781 123.625 122.820 0.041 0.000 1.858 93 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 93 A C 2.363 179.995 177.584 0.080 0.000 1.190 93 A CA 1.003 53.095 52.037 0.093 0.000 0.617 93 A CB -0.909 18.082 19.000 -0.016 0.000 0.827 93 A HN 0.218 nan 8.150 nan 0.000 0.443 94 L N -0.361 120.886 121.223 0.040 0.000 2.127 94 L HA -0.242 4.097 4.340 -0.000 0.000 0.211 94 L C 2.246 179.140 176.870 0.041 0.000 1.089 94 L CA 1.617 56.479 54.840 0.037 0.000 0.757 94 L CB -0.705 41.370 42.059 0.026 0.000 0.899 94 L HN 0.503 nan 8.230 nan 0.000 0.434 95 N N -0.860 117.864 118.700 0.040 0.000 2.223 95 N HA -0.169 4.571 4.740 -0.000 0.000 0.185 95 N C 1.699 177.228 175.510 0.031 0.000 1.016 95 N CA 1.550 54.621 53.050 0.034 0.000 0.863 95 N CB 0.005 38.511 38.487 0.031 0.000 0.983 95 N HN 0.452 nan 8.380 nan 0.000 0.429 96 T N -2.446 112.131 114.554 0.038 0.000 3.085 96 T HA 0.026 4.375 4.350 -0.000 0.000 0.263 96 T C 1.062 175.779 174.700 0.027 0.000 1.127 96 T CA 0.250 62.364 62.100 0.023 0.000 1.103 96 T CB -0.511 68.362 68.868 0.008 0.000 0.921 96 T HN 0.116 nan 8.240 nan 0.000 0.510 97 C N 3.767 123.091 119.300 0.040 0.000 3.247 97 C HA 0.242 4.702 4.460 -0.000 0.000 0.573 97 C C 0.402 175.409 174.990 0.029 0.000 1.106 97 C CA -1.616 57.426 59.018 0.039 0.000 1.209 97 C CB -2.272 25.494 27.740 0.044 0.000 1.460 97 C HN 0.499 nan 8.230 nan 0.000 0.634 98 D N 1.131 121.545 120.400 0.023 0.000 2.531 98 D HA 0.184 4.823 4.640 -0.000 0.000 0.239 98 D C 1.341 177.653 176.300 0.020 0.000 1.144 98 D CA 1.822 55.833 54.000 0.019 0.000 0.869 98 D CB 0.616 41.425 40.800 0.014 0.000 1.160 98 D HN 0.750 nan 8.370 nan 0.000 0.484 99 G N 1.825 110.637 108.800 0.019 0.000 2.212 99 G HA2 -0.316 3.643 3.960 -0.000 0.000 0.266 99 G HA3 -0.316 3.643 3.960 -0.000 0.000 0.266 99 G C 0.297 175.210 174.900 0.021 0.000 0.978 99 G CA 0.224 45.335 45.100 0.018 0.000 0.632 99 G HN 0.484 nan 8.290 nan 0.000 0.537 100 L N 2.854 124.092 121.223 0.024 0.000 2.305 100 L HA 0.612 4.952 4.340 -0.000 0.000 0.281 100 L C -1.723 175.161 176.870 0.023 0.000 1.085 100 L CA -2.097 52.760 54.840 0.028 0.000 0.813 100 L CB 0.623 42.703 42.059 0.035 0.000 1.157 100 L HN -0.049 nan 8.230 nan 0.000 0.436 101 P HA 0.141 nan 4.420 nan 0.000 0.271 101 P C -1.272 176.037 177.300 0.015 0.000 1.226 101 P CA -0.032 63.078 63.100 0.016 0.000 0.765 101 P CB 0.899 32.607 31.700 0.013 0.000 0.835 102 V N 4.786 124.707 119.914 0.011 0.000 2.487 102 V HA 0.361 4.481 4.120 -0.000 0.000 0.298 102 V C 0.056 176.148 176.094 -0.002 0.000 1.028 102 V CA -0.697 61.605 62.300 0.004 0.000 0.860 102 V CB 2.353 34.179 31.823 0.006 0.000 0.991 102 V HN 0.237 nan 8.190 nan 0.000 0.427 103 V N 3.770 123.676 119.914 -0.013 0.000 2.540 103 V HA 0.457 4.577 4.120 -0.000 0.000 0.302 103 V C -0.136 175.921 176.094 -0.061 0.000 1.035 103 V CA -0.648 61.638 62.300 -0.023 0.000 0.873 103 V CB 1.921 33.737 31.823 -0.012 0.000 0.992 103 V HN 0.957 nan 8.190 nan 0.000 0.428 104 E N 3.271 123.431 120.200 -0.066 0.000 2.216 104 E HA 0.639 4.989 4.350 -0.000 0.000 0.279 104 E C -1.611 174.875 176.600 -0.191 0.000 0.997 104 E CA -0.392 55.929 56.400 -0.133 0.000 0.817 104 E CB 1.837 31.492 29.700 -0.075 0.000 1.096 104 E HN 0.483 nan 8.360 nan 0.000 0.393 105 V N 5.310 125.008 119.914 -0.360 0.000 2.531 105 V HA 0.284 4.404 4.120 -0.000 0.000 0.301 105 V C -0.797 174.982 176.094 -0.525 0.000 1.034 105 V CA -0.811 61.249 62.300 -0.400 0.000 0.865 105 V CB 1.728 33.215 31.823 -0.559 0.000 0.995 105 V HN 0.705 nan 8.190 nan 0.000 0.424 106 H N 4.776 123.769 119.070 -0.130 0.000 2.489 106 H HA 0.486 5.042 4.556 -0.000 0.000 0.343 106 H C 0.781 176.087 175.328 -0.036 0.000 1.086 106 H CA -0.493 55.510 56.048 -0.075 0.000 1.198 106 H CB 2.629 32.362 29.762 -0.048 0.000 1.490 106 H HN 0.512 nan 8.280 nan 0.000 0.504 107 I N 1.238 121.878 120.570 0.117 0.000 2.252 107 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 107 I C 1.419 177.599 176.117 0.106 0.000 1.102 107 I CA 1.004 62.376 61.300 0.120 0.000 1.385 107 I CB 0.046 38.142 38.000 0.160 0.000 1.064 107 I HN 0.386 nan 8.210 nan 0.000 0.414 108 S N 0.784 116.547 115.700 0.106 0.000 2.687 108 S HA 0.202 4.672 4.470 -0.000 0.000 0.283 108 S C 0.046 174.666 174.600 0.034 0.000 1.170 108 S CA -0.751 57.493 58.200 0.073 0.000 1.008 108 S CB 1.537 64.783 63.200 0.076 0.000 1.026 108 S HN 0.190 nan 8.310 nan 0.000 0.541 109 N N 1.581 120.286 118.700 0.009 0.000 2.555 109 N HA 0.140 4.879 4.740 -0.000 0.000 0.244 109 N C 1.234 176.669 175.510 -0.125 0.000 1.114 109 N CA -0.802 52.232 53.050 -0.026 0.000 0.963 109 N CB -0.484 38.017 38.487 0.023 0.000 1.276 109 N HN 0.762 nan 8.380 nan 0.000 0.510 110 I N 0.127 120.531 120.570 -0.276 0.000 2.399 110 I HA -0.244 3.925 4.170 -0.000 0.000 0.254 110 I C 0.880 176.787 176.117 -0.351 0.000 1.146 110 I CA 1.250 62.337 61.300 -0.354 0.000 1.412 110 I CB -0.360 37.334 38.000 -0.511 0.000 1.076 110 I HN 0.354 nan 8.210 nan 0.000 0.432 111 H N 1.481 120.476 119.070 -0.124 0.000 2.545 111 H HA 0.015 4.571 4.556 -0.000 0.000 0.282 111 H C 1.459 176.632 175.328 -0.259 0.000 1.020 111 H CA 1.003 56.864 56.048 -0.310 0.000 1.243 111 H CB -0.139 29.465 29.762 -0.264 0.000 1.377 111 H HN 0.679 nan 8.280 nan 0.000 0.581 112 Q N 0.258 120.037 119.800 -0.035 0.000 2.319 112 Q HA 0.136 4.475 4.340 -0.000 0.000 0.202 112 Q C 0.704 176.722 176.000 0.030 0.000 0.896 112 Q CA -0.066 55.739 55.803 0.003 0.000 0.942 112 Q CB 1.030 29.767 28.738 -0.001 0.000 1.083 112 Q HN 0.349 nan 8.270 nan 0.000 0.510 113 R N 0.730 121.250 120.500 0.034 0.000 2.603 113 R HA 0.250 4.590 4.340 -0.000 0.000 0.225 113 R C -0.201 176.037 176.300 -0.103 0.000 1.300 113 R CA -0.800 55.272 56.100 -0.047 0.000 1.075 113 R CB 0.374 30.594 30.300 -0.133 0.000 1.663 113 R HN -0.003 nan 8.270 nan 0.000 0.546 114 E N 1.602 121.607 120.200 -0.325 0.000 2.508 114 E HA -0.082 4.268 4.350 -0.000 0.000 0.266 114 E C -1.810 174.309 176.600 -0.802 0.000 1.010 114 E CA -0.499 55.601 56.400 -0.500 0.000 0.955 114 E CB 0.048 29.306 29.700 -0.738 0.000 0.946 114 E HN 0.277 nan 8.360 nan 0.000 0.454 115 P HA -0.197 nan 4.420 nan 0.000 0.217 115 P C 0.798 177.698 177.300 -0.667 0.000 1.148 115 P CA 1.135 63.642 63.100 -0.989 0.000 0.828 115 P CB -0.061 31.427 31.700 -0.354 0.000 0.783 116 F N -0.737 118.994 119.950 -0.364 0.000 2.604 116 F HA 0.054 4.581 4.527 -0.000 0.000 0.298 116 F C 1.537 177.100 175.800 -0.396 0.000 1.131 116 F CA 0.506 58.348 58.000 -0.263 0.000 1.457 116 F CB -1.141 37.761 39.000 -0.163 0.000 1.095 116 F HN -0.220 nan 8.300 nan 0.000 0.574 117 R N -0.286 119.683 120.500 -0.885 0.000 2.317 117 R HA 0.104 4.443 4.340 -0.000 0.000 0.208 117 R C 1.214 177.302 176.300 -0.353 0.000 0.914 117 R CA 0.438 55.949 56.100 -0.981 0.000 1.060 117 R CB -0.690 29.132 30.300 -0.795 0.000 1.015 117 R HN 0.546 nan 8.270 nan 0.000 0.498 118 H N -0.866 118.060 119.070 -0.240 0.000 2.495 118 H HA -0.017 4.539 4.556 -0.000 0.000 0.287 118 H C 0.629 175.996 175.328 0.065 0.000 1.033 118 H CA 0.298 56.312 56.048 -0.057 0.000 1.307 118 H CB 0.233 30.012 29.762 0.027 0.000 1.401 118 H HN 0.141 nan 8.280 nan 0.000 0.555 119 H N 0.607 119.742 119.070 0.109 0.000 2.458 119 H HA 0.298 4.854 4.556 -0.001 0.000 0.330 119 H C -0.949 174.460 175.328 0.135 0.000 1.111 119 H CA -0.289 55.804 56.048 0.075 0.000 1.245 119 H CB 1.755 31.504 29.762 -0.021 0.000 1.456 119 H HN 0.039 nan 8.280 nan 0.000 0.488 120 S N 4.531 119.733 115.700 -0.830 0.000 2.707 120 S HA 0.179 4.649 4.470 -0.000 0.000 0.303 120 S C 0.082 174.288 174.600 -0.656 0.000 1.132 120 S CA -0.651 57.229 58.200 -0.532 0.000 1.046 120 S CB 0.429 63.545 63.200 -0.140 0.000 1.004 120 S HN 0.590 nan 8.310 nan 0.000 0.483 121 Y N 3.338 123.448 120.300 -0.317 0.000 2.165 121 Y HA -0.146 4.404 4.550 -0.000 0.000 0.286 121 Y C 2.480 178.362 175.900 -0.030 0.000 1.155 121 Y CA 1.666 59.736 58.100 -0.050 0.000 1.164 121 Y CB -0.585 37.910 38.460 0.058 0.000 0.978 121 Y HN 0.589 nan 8.280 nan 0.000 0.513 122 V N -1.122 118.850 119.914 0.097 0.000 2.469 122 V HA -0.299 3.821 4.120 -0.000 0.000 0.251 122 V C 2.144 178.263 176.094 0.042 0.000 1.064 122 V CA 2.118 64.454 62.300 0.059 0.000 1.066 122 V CB -0.769 31.070 31.823 0.027 0.000 0.667 122 V HN 0.355 nan 8.190 nan 0.000 0.461 123 S N 0.093 115.806 115.700 0.023 0.000 2.453 123 S HA -0.176 4.294 4.470 -0.000 0.000 0.231 123 S C 1.908 176.533 174.600 0.042 0.000 1.005 123 S CA 1.205 59.423 58.200 0.030 0.000 0.949 123 S CB -0.238 62.976 63.200 0.023 0.000 0.774 123 S HN 0.878 nan 8.310 nan 0.000 0.510 124 Q N 0.633 120.468 119.800 0.059 0.000 2.435 124 Q HA 0.086 4.426 4.340 -0.000 0.000 0.207 124 Q C 1.859 177.896 176.000 0.061 0.000 0.956 124 Q CA 0.799 56.644 55.803 0.071 0.000 0.917 124 Q CB -0.111 28.687 28.738 0.101 0.000 0.997 124 Q HN 0.265 nan 8.270 nan 0.000 0.497 125 R N 1.367 121.901 120.500 0.056 0.000 2.195 125 R HA 0.289 4.629 4.340 -0.000 0.000 0.197 125 R C 0.251 176.571 176.300 0.033 0.000 0.990 125 R CA 0.803 56.930 56.100 0.045 0.000 1.048 125 R CB -0.208 30.119 30.300 0.046 0.000 0.997 125 R HN 0.200 nan 8.270 nan 0.000 0.502 126 A N 1.389 124.226 122.820 0.029 0.000 2.540 126 A HA 0.048 4.367 4.320 -0.000 0.000 0.239 126 A C 0.237 177.832 177.584 0.019 0.000 1.061 126 A CA 0.275 52.323 52.037 0.019 0.000 0.758 126 A CB 0.118 19.125 19.000 0.013 0.000 0.991 126 A HN 0.486 nan 8.150 nan 0.000 0.502 127 D N 1.855 122.264 120.400 0.014 0.000 2.117 127 D HA -0.010 4.630 4.640 -0.000 0.000 0.198 127 D C 0.999 177.307 176.300 0.013 0.000 0.982 127 D CA 1.939 55.947 54.000 0.014 0.000 0.828 127 D CB 0.110 40.916 40.800 0.010 0.000 0.967 127 D HN 0.671 nan 8.370 nan 0.000 0.464 128 G N -0.096 108.712 108.800 0.012 0.000 2.542 128 G HA2 0.498 4.458 3.960 -0.000 0.000 0.311 128 G HA3 0.498 4.458 3.960 -0.000 0.000 0.311 128 G C -1.141 173.772 174.900 0.021 0.000 1.298 128 G CA -0.371 44.739 45.100 0.016 0.000 0.973 128 G HN -0.052 nan 8.290 nan 0.000 0.487 129 V N 1.450 121.387 119.914 0.039 0.000 2.444 129 V HA 0.536 4.655 4.120 -0.000 0.000 0.294 129 V C -0.410 175.733 176.094 0.081 0.000 1.022 129 V CA -0.757 61.581 62.300 0.063 0.000 0.850 129 V CB 1.567 33.448 31.823 0.096 0.000 0.992 129 V HN 0.562 nan 8.190 nan 0.000 0.426 130 V N 3.888 123.851 119.914 0.083 0.000 2.409 130 V HA 0.908 5.028 4.120 -0.000 0.000 0.291 130 V C 0.188 176.359 176.094 0.127 0.000 1.020 130 V CA -0.265 62.100 62.300 0.110 0.000 0.848 130 V CB 1.601 33.493 31.823 0.115 0.000 0.990 130 V HN 1.055 nan 8.190 nan 0.000 0.430 131 A N 3.102 126.011 122.820 0.148 0.000 2.475 131 A HA 0.801 5.121 4.320 -0.000 0.000 0.301 131 A C 0.774 178.428 177.584 0.116 0.000 1.059 131 A CA -0.050 52.073 52.037 0.144 0.000 0.710 131 A CB 1.646 20.724 19.000 0.130 0.000 1.288 131 A HN 2.024 nan 8.150 nan 0.000 0.408 132 G N -0.448 108.409 108.800 0.094 0.000 2.168 132 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.257 132 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.257 132 G C 0.693 175.642 174.900 0.082 0.000 0.997 132 G CA 0.618 45.765 45.100 0.078 0.000 0.708 132 G HN 1.273 nan 8.290 nan 0.000 0.520 133 C N 0.784 120.136 119.300 0.087 0.000 2.693 133 C HA 0.616 5.075 4.460 -0.000 0.000 0.286 133 C C 1.953 176.949 174.990 0.011 0.000 1.277 133 C CA 0.395 59.457 59.018 0.073 0.000 1.705 133 C CB -1.427 26.388 27.740 0.125 0.000 1.879 133 C HN 1.976 nan 8.230 nan 0.000 0.607 134 G N 1.128 109.951 108.800 0.039 0.000 2.693 134 G HA2 -0.211 3.748 3.960 -0.000 0.000 0.226 134 G HA3 -0.211 3.748 3.960 -0.000 0.000 0.226 134 G C 0.599 175.538 174.900 0.065 0.000 1.354 134 G CA 0.182 45.309 45.100 0.044 0.000 0.873 134 G HN 0.880 nan 8.290 nan 0.000 0.562 135 V N -2.023 117.938 119.914 0.078 0.000 2.913 135 V HA -0.039 4.080 4.120 -0.000 0.000 0.260 135 V C 2.501 178.636 176.094 0.069 0.000 1.098 135 V CA 2.859 65.242 62.300 0.138 0.000 1.121 135 V CB -0.633 31.214 31.823 0.040 0.000 0.714 135 V HN 0.895 nan 8.190 nan 0.000 0.487 136 Q N 1.448 121.196 119.800 -0.087 0.000 2.226 136 Q HA -0.088 4.252 4.340 -0.000 0.000 0.204 136 Q C 2.164 177.853 176.000 -0.520 0.000 0.975 136 Q CA 1.774 57.404 55.803 -0.287 0.000 0.866 136 Q CB -0.573 27.955 28.738 -0.350 0.000 0.915 136 Q HN 0.711 nan 8.270 nan 0.000 0.440 137 G N -0.313 108.293 108.800 -0.323 0.000 2.442 137 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.219 137 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.219 137 G C 0.738 175.579 174.900 -0.099 0.000 1.141 137 G CA 0.784 45.730 45.100 -0.256 0.000 0.763 137 G HN 0.431 nan 8.290 nan 0.000 0.554 138 Y N 0.372 120.617 120.300 -0.092 0.000 2.333 138 Y HA -0.060 4.489 4.550 -0.001 0.000 0.290 138 Y C 2.885 178.781 175.900 -0.006 0.000 1.144 138 Y CA 0.715 58.807 58.100 -0.014 0.000 1.228 138 Y CB -0.159 38.321 38.460 0.034 0.000 0.985 138 Y HN 0.082 nan 8.280 nan 0.000 0.542 139 V N -1.352 118.607 119.914 0.075 0.000 2.488 139 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 139 V C 1.938 178.140 176.094 0.181 0.000 1.046 139 V CA 1.119 63.466 62.300 0.079 0.000 1.053 139 V CB -0.687 31.140 31.823 0.006 0.000 0.679 139 V HN 0.206 nan 8.190 nan 0.000 0.458 140 F N 1.865 121.856 119.950 0.068 0.000 2.102 140 F HA -0.047 4.480 4.527 -0.001 0.000 0.298 140 F C 2.495 178.306 175.800 0.017 0.000 1.105 140 F CA 1.121 59.142 58.000 0.036 0.000 1.239 140 F CB -1.759 37.257 39.000 0.027 0.000 0.991 140 F HN 0.207 nan 8.300 nan 0.000 0.474 141 G N 0.384 109.295 108.800 0.184 0.000 2.553 141 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.218 141 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.218 141 G C 1.955 176.900 174.900 0.074 0.000 1.195 141 G CA 1.688 46.840 45.100 0.087 0.000 0.779 141 G HN 0.263 nan 8.290 nan 0.000 0.577 142 V N 1.104 121.074 119.914 0.094 0.000 2.282 142 V HA -0.210 3.910 4.120 -0.000 0.000 0.249 142 V C 2.815 178.905 176.094 -0.007 0.000 1.057 142 V CA 2.320 64.656 62.300 0.060 0.000 1.032 142 V CB -0.463 31.417 31.823 0.094 0.000 0.645 142 V HN 0.453 nan 8.190 nan 0.000 0.447 143 E N -0.155 120.061 120.200 0.027 0.000 2.150 143 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 143 E C 2.346 178.898 176.600 -0.080 0.000 0.985 143 E CA 0.933 57.294 56.400 -0.066 0.000 0.814 143 E CB -0.244 29.495 29.700 0.065 0.000 0.752 143 E HN 0.367 nan 8.360 nan 0.000 0.466 144 R N 1.281 121.774 120.500 -0.012 0.000 2.075 144 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 144 R C 2.209 178.490 176.300 -0.031 0.000 1.126 144 R CA 0.800 56.890 56.100 -0.017 0.000 0.963 144 R CB -0.509 29.796 30.300 0.008 0.000 0.858 144 R HN 0.085 nan 8.270 nan 0.000 0.435 145 I N 0.692 121.246 120.570 -0.027 0.000 2.163 145 I HA -0.236 3.934 4.170 -0.000 0.000 0.243 145 I C 2.223 178.310 176.117 -0.050 0.000 1.085 145 I CA 1.708 62.994 61.300 -0.024 0.000 1.347 145 I CB -1.565 36.432 38.000 -0.005 0.000 1.044 145 I HN 0.257 nan 8.210 nan 0.000 0.408 146 A N 0.930 123.681 122.820 -0.115 0.000 1.892 146 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 146 A C 2.548 180.070 177.584 -0.103 0.000 1.188 146 A CA 2.554 54.489 52.037 -0.169 0.000 0.631 146 A CB -0.887 17.813 19.000 -0.500 0.000 0.822 146 A HN 0.458 nan 8.150 nan 0.000 0.447 147 A N -0.802 121.959 122.820 -0.099 0.000 1.929 147 A HA 0.099 4.419 4.320 -0.000 0.000 0.216 147 A C 2.162 179.734 177.584 -0.020 0.000 1.176 147 A CA 1.335 53.349 52.037 -0.039 0.000 0.628 147 A CB -0.463 18.520 19.000 -0.029 0.000 0.816 147 A HN 0.467 nan 8.150 nan 0.000 0.444 148 L N -0.989 120.221 121.223 -0.021 0.000 2.109 148 L HA -0.089 4.251 4.340 -0.000 0.000 0.207 148 L C 3.005 179.874 176.870 -0.001 0.000 1.086 148 L CA 0.903 55.739 54.840 -0.007 0.000 0.760 148 L CB -0.436 41.620 42.059 -0.003 0.000 0.910 148 L HN 0.411 nan 8.230 nan 0.000 0.437 149 A N -0.047 122.771 122.820 -0.003 0.000 2.015 149 A HA 0.099 4.419 4.320 -0.000 0.000 0.219 149 A C 1.394 178.983 177.584 0.008 0.000 1.163 149 A CA 1.222 53.262 52.037 0.005 0.000 0.646 149 A CB -0.749 18.255 19.000 0.007 0.000 0.806 149 A HN 0.381 nan 8.150 nan 0.000 0.448 150 G N 0.000 108.804 108.800 0.007 0.000 5.446 150 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 150 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 150 G CA 0.000 45.109 45.100 0.015 0.000 0.502 150 G HN 0.000 nan 8.290 nan 0.000 0.925