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 1xho_1_A DATA FIRST_RESID 2 DATA SEQUENCE VWAIRGATTV SDNTADEIVA ETQKLLKEXA EKNGLEEDDI ISIIFTVTKD DATA SEQUENCE LDAAFPAIAA RNXGWTSTAL XCXNEIDVPG SLEKCIRVXX HVNTDKDKKD DATA SEQUENCE IKHVYLNGAK VL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.648 176.094 -0.743 0.000 1.182 2 V CA 0.000 62.042 62.300 -0.431 0.000 1.235 2 V CB 0.000 31.653 31.823 -0.284 0.000 1.184 3 W N 2.227 123.544 121.300 0.027 0.000 2.929 3 W HA 0.883 5.543 4.660 -0.001 0.000 0.345 3 W C 0.039 176.534 176.519 -0.040 0.000 1.151 3 W CA -0.808 56.543 57.345 0.011 0.000 1.111 3 W CB 2.079 31.534 29.460 -0.009 0.000 1.449 3 W HN 0.684 nan 8.180 nan 0.000 0.572 4 A N 1.605 124.550 122.820 0.208 0.000 2.350 4 A HA 0.876 5.196 4.320 -0.001 0.000 0.324 4 A C -1.209 176.399 177.584 0.040 0.000 1.118 4 A CA -0.721 51.250 52.037 -0.110 0.000 0.783 4 A CB 0.605 19.374 19.000 -0.386 0.000 1.236 4 A HN 0.554 nan 8.150 nan 0.000 0.457 5 I N 2.063 122.617 120.570 -0.026 0.000 2.433 5 I HA 0.466 4.635 4.170 -0.001 0.000 0.292 5 I C -0.075 176.089 176.117 0.079 0.000 1.001 5 I CA -0.904 60.428 61.300 0.053 0.000 1.119 5 I CB 1.612 39.578 38.000 -0.055 0.000 1.289 5 I HN 0.507 nan 8.210 nan 0.000 0.438 6 R N 3.367 124.039 120.500 0.286 0.000 2.474 6 R HA 0.735 5.074 4.340 -0.001 0.000 0.295 6 R C -0.174 176.080 176.300 -0.077 0.000 0.980 6 R CA -0.630 55.499 56.100 0.049 0.000 0.934 6 R CB 1.967 32.258 30.300 -0.016 0.000 1.101 6 R HN 0.920 nan 8.270 nan 0.000 0.469 7 G N -0.260 108.418 108.800 -0.203 0.000 2.563 7 G HA2 0.740 4.699 3.960 -0.001 0.000 0.302 7 G HA3 0.740 4.699 3.960 -0.001 0.000 0.302 7 G C -1.593 173.081 174.900 -0.377 0.000 1.301 7 G CA -0.364 44.543 45.100 -0.321 0.000 0.965 7 G HN 0.637 nan 8.290 nan 0.000 0.480 8 A N 0.051 122.591 122.820 -0.466 0.000 2.574 8 A HA 0.934 5.253 4.320 -0.001 0.000 0.297 8 A C -0.544 176.987 177.584 -0.089 0.000 1.062 8 A CA -0.288 51.617 52.037 -0.219 0.000 0.686 8 A CB 2.046 20.962 19.000 -0.140 0.000 1.285 8 A HN 1.410 nan 8.150 nan 0.000 0.403 9 T N -0.378 114.170 114.554 -0.009 0.000 2.739 9 T HA 0.808 5.157 4.350 -0.001 0.000 0.303 9 T C -0.769 173.951 174.700 0.032 0.000 1.389 9 T CA 0.412 62.524 62.100 0.021 0.000 1.001 9 T CB 1.624 70.501 68.868 0.015 0.000 1.436 9 T HN 1.837 nan 8.240 nan 0.000 0.500 10 T N -0.828 113.745 114.554 0.032 0.000 2.901 10 T HA 0.807 5.157 4.350 -0.001 0.000 0.293 10 T C -0.236 174.477 174.700 0.022 0.000 1.084 10 T CA -0.528 61.589 62.100 0.028 0.000 1.008 10 T CB 1.110 69.996 68.868 0.030 0.000 1.170 10 T HN 1.028 nan 8.240 nan 0.000 0.509 11 V N -0.689 119.236 119.914 0.018 0.000 2.919 11 V HA 0.739 4.858 4.120 -0.001 0.000 0.316 11 V C 1.156 177.257 176.094 0.012 0.000 1.077 11 V CA -0.196 62.112 62.300 0.013 0.000 0.977 11 V CB 1.386 33.215 31.823 0.010 0.000 1.039 11 V HN 1.180 nan 8.190 nan 0.000 0.441 12 S N -0.084 115.622 115.700 0.009 0.000 2.446 12 S HA 0.164 4.634 4.470 -0.001 0.000 0.225 12 S C 0.318 174.922 174.600 0.006 0.000 1.016 12 S CA 0.424 58.628 58.200 0.008 0.000 0.943 12 S CB -0.338 62.866 63.200 0.007 0.000 0.786 12 S HN 0.895 nan 8.310 nan 0.000 0.508 13 D N 0.973 121.376 120.400 0.005 0.000 2.661 13 D HA 0.198 4.837 4.640 -0.001 0.000 0.228 13 D C -1.547 174.755 176.300 0.003 0.000 1.210 13 D CA -0.557 53.445 54.000 0.004 0.000 0.826 13 D CB 1.309 42.111 40.800 0.003 0.000 1.542 13 D HN 0.094 nan 8.370 nan 0.000 0.447 14 N N 1.214 119.916 118.700 0.002 0.000 2.971 14 N HA 0.052 4.792 4.740 -0.001 0.000 0.294 14 N C -0.984 174.527 175.510 0.002 0.000 1.210 14 N CA 0.081 53.131 53.050 0.001 0.000 1.157 14 N CB -0.288 38.199 38.487 0.000 0.000 1.450 14 N HN 0.353 nan 8.380 nan 0.000 0.527 15 T N -2.767 111.788 114.554 0.002 0.000 2.916 15 T HA 0.661 5.011 4.350 -0.001 0.000 0.292 15 T C 1.165 175.866 174.700 0.002 0.000 1.055 15 T CA -0.473 61.628 62.100 0.002 0.000 1.009 15 T CB 1.460 70.329 68.868 0.001 0.000 1.118 15 T HN 0.075 nan 8.240 nan 0.000 0.497 16 A N 0.967 123.789 122.820 0.004 0.000 1.902 16 A HA -0.044 4.275 4.320 -0.001 0.000 0.217 16 A C 1.919 179.502 177.584 -0.002 0.000 1.181 16 A CA 2.220 54.259 52.037 0.004 0.000 0.623 16 A CB -1.278 17.726 19.000 0.007 0.000 0.818 16 A HN 1.014 nan 8.150 nan 0.000 0.443 17 D N -0.705 119.693 120.400 -0.004 0.000 2.117 17 D HA -0.188 4.452 4.640 -0.001 0.000 0.197 17 D C 1.889 178.185 176.300 -0.006 0.000 0.987 17 D CA 1.690 55.686 54.000 -0.007 0.000 0.829 17 D CB -0.129 40.667 40.800 -0.006 0.000 0.961 17 D HN 0.429 nan 8.370 nan 0.000 0.460 18 E N -0.167 120.031 120.200 -0.003 0.000 2.072 18 E HA -0.065 4.284 4.350 -0.001 0.000 0.191 18 E C 2.169 178.769 176.600 0.000 0.000 0.985 18 E CA 0.939 57.339 56.400 -0.001 0.000 0.801 18 E CB -0.288 29.413 29.700 0.002 0.000 0.750 18 E HN 0.460 nan 8.360 nan 0.000 0.452 19 I N -0.516 120.053 120.570 -0.001 0.000 2.202 19 I HA -0.243 3.926 4.170 -0.001 0.000 0.242 19 I C 2.161 178.275 176.117 -0.006 0.000 1.091 19 I CA 0.784 62.083 61.300 -0.001 0.000 1.368 19 I CB -0.213 37.783 38.000 -0.006 0.000 1.058 19 I HN 0.038 nan 8.210 nan 0.000 0.410 20 V N 0.971 120.877 119.914 -0.013 0.000 2.307 20 V HA -0.256 3.863 4.120 -0.001 0.000 0.245 20 V C 2.699 178.780 176.094 -0.021 0.000 1.045 20 V CA 1.963 64.249 62.300 -0.024 0.000 1.024 20 V CB -1.002 30.805 31.823 -0.028 0.000 0.651 20 V HN 0.480 nan 8.190 nan 0.000 0.449 21 A N -0.408 122.402 122.820 -0.016 0.000 1.902 21 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 21 A C 2.191 179.770 177.584 -0.008 0.000 1.181 21 A CA 1.633 53.661 52.037 -0.016 0.000 0.623 21 A CB -0.376 18.617 19.000 -0.013 0.000 0.818 21 A HN 0.515 nan 8.150 nan 0.000 0.443 22 E N -0.383 119.817 120.200 0.001 0.000 2.107 22 E HA -0.080 4.270 4.350 -0.001 0.000 0.191 22 E C 2.144 178.757 176.600 0.022 0.000 0.982 22 E CA 1.548 57.955 56.400 0.010 0.000 0.809 22 E CB -0.878 28.830 29.700 0.014 0.000 0.756 22 E HN 0.594 nan 8.360 nan 0.000 0.459 23 T N 1.544 116.117 114.554 0.032 0.000 2.708 23 T HA -0.185 4.165 4.350 -0.001 0.000 0.266 23 T C 1.935 176.669 174.700 0.056 0.000 1.037 23 T CA 1.458 63.601 62.100 0.071 0.000 1.146 23 T CB -0.156 68.764 68.868 0.086 0.000 0.865 23 T HN 0.192 nan 8.240 nan 0.000 0.435 24 Q N 0.709 120.511 119.800 0.005 0.000 2.096 24 Q HA -0.140 4.200 4.340 -0.001 0.000 0.204 24 Q C 2.236 178.212 176.000 -0.040 0.000 0.982 24 Q CA 1.405 57.181 55.803 -0.045 0.000 0.850 24 Q CB -0.035 28.659 28.738 -0.073 0.000 0.901 24 Q HN 0.438 nan 8.270 nan 0.000 0.422 25 K N -0.107 120.283 120.400 -0.016 0.000 2.097 25 K HA -0.167 4.152 4.320 -0.001 0.000 0.206 25 K C 2.047 178.652 176.600 0.008 0.000 1.049 25 K CA 0.988 57.270 56.287 -0.008 0.000 0.933 25 K CB -0.104 32.395 32.500 -0.001 0.000 0.717 25 K HN 0.154 nan 8.250 nan 0.000 0.442 26 L N 1.301 122.537 121.223 0.022 0.000 2.027 26 L HA -0.117 4.223 4.340 -0.001 0.000 0.206 26 L C 1.817 178.719 176.870 0.054 0.000 1.074 26 L CA 1.488 56.345 54.840 0.028 0.000 0.745 26 L CB -0.380 41.696 42.059 0.028 0.000 0.898 26 L HN 0.110 nan 8.230 nan 0.000 0.433 27 L N -0.253 121.021 121.223 0.084 0.000 2.042 27 L HA -0.276 4.064 4.340 -0.001 0.000 0.210 27 L C 2.691 179.653 176.870 0.152 0.000 1.076 27 L CA 1.946 56.882 54.840 0.160 0.000 0.749 27 L CB -0.760 41.374 42.059 0.125 0.000 0.893 27 L HN 0.363 nan 8.230 nan 0.000 0.432 28 K N 0.524 120.942 120.400 0.030 0.000 2.057 28 K HA -0.167 4.153 4.320 -0.001 0.000 0.207 28 K C 1.150 177.791 176.600 0.068 0.000 1.049 28 K CA 0.831 57.135 56.287 0.029 0.000 0.931 28 K CB 0.098 32.579 32.500 -0.032 0.000 0.714 28 K HN 0.252 nan 8.250 nan 0.000 0.440 32 E N 0.939 121.191 120.200 0.087 0.000 2.046 32 E HA -0.058 4.291 4.350 -0.001 0.000 0.190 32 E C 1.563 178.183 176.600 0.034 0.000 0.982 32 E CA 1.291 57.725 56.400 0.056 0.000 0.800 32 E CB -0.123 29.605 29.700 0.047 0.000 0.756 32 E HN 0.540 nan 8.360 nan 0.000 0.449 33 K N 0.464 120.879 120.400 0.026 0.000 2.280 33 K HA -0.054 4.265 4.320 -0.001 0.000 0.202 33 K C 1.135 177.731 176.600 -0.006 0.000 1.047 33 K CA 0.765 57.056 56.287 0.008 0.000 0.942 33 K CB 0.099 32.601 32.500 0.003 0.000 0.739 33 K HN 0.065 nan 8.250 nan 0.000 0.457 34 N N -0.636 118.062 118.700 -0.003 0.000 2.184 34 N HA 0.035 4.775 4.740 -0.001 0.000 0.206 34 N C 0.279 175.789 175.510 0.000 0.000 1.151 34 N CA 0.631 53.672 53.050 -0.015 0.000 0.878 34 N CB 1.606 40.075 38.487 -0.031 0.000 1.014 34 N HN 0.229 nan 8.380 nan 0.000 0.512 35 G N 1.693 110.501 108.800 0.014 0.000 2.246 35 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.273 35 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.273 35 G C -0.158 174.753 174.900 0.018 0.000 1.055 35 G CA 0.147 45.258 45.100 0.019 0.000 0.851 35 G HN 0.233 nan 8.290 nan 0.000 0.500 36 L N -0.486 120.751 121.223 0.023 0.000 2.334 36 L HA 0.644 4.984 4.340 -0.001 0.000 0.277 36 L C 0.746 177.633 176.870 0.028 0.000 1.075 36 L CA -0.781 54.058 54.840 -0.001 0.000 0.804 36 L CB 1.136 43.171 42.059 -0.040 0.000 1.174 36 L HN 0.259 nan 8.230 nan 0.000 0.438 37 E N 0.566 120.762 120.200 -0.006 0.000 2.285 37 E HA 0.148 4.498 4.350 -0.001 0.000 0.254 37 E C 0.266 176.793 176.600 -0.122 0.000 1.011 37 E CA -0.713 55.696 56.400 0.016 0.000 0.873 37 E CB 1.568 31.283 29.700 0.025 0.000 1.229 37 E HN 0.563 nan 8.360 nan 0.000 0.422 38 E N 0.630 120.748 120.200 -0.137 0.000 2.110 38 E HA -0.244 4.106 4.350 -0.001 0.000 0.193 38 E C 0.799 177.260 176.600 -0.232 0.000 0.988 38 E CA 1.244 57.419 56.400 -0.376 0.000 0.804 38 E CB 0.100 29.684 29.700 -0.193 0.000 0.745 38 E HN 0.420 nan 8.360 nan 0.000 0.458 39 D N 0.911 121.245 120.400 -0.110 0.000 2.228 39 D HA -0.168 4.471 4.640 -0.001 0.000 0.203 39 D C 1.123 177.368 176.300 -0.091 0.000 0.988 39 D CA 1.033 54.987 54.000 -0.077 0.000 0.864 39 D CB -0.188 40.590 40.800 -0.038 0.000 0.928 39 D HN 0.290 nan 8.370 nan 0.000 0.469 40 D N -0.435 119.897 120.400 -0.115 0.000 2.348 40 D HA 0.048 4.687 4.640 -0.001 0.000 0.211 40 D C 0.751 176.972 176.300 -0.131 0.000 0.998 40 D CA 0.042 53.982 54.000 -0.101 0.000 0.873 40 D CB 0.764 41.515 40.800 -0.081 0.000 0.925 40 D HN 0.281 nan 8.370 nan 0.000 0.524 41 I N 1.317 121.763 120.570 -0.206 0.000 2.342 41 I HA 0.143 4.312 4.170 -0.001 0.000 0.291 41 I C 1.454 177.485 176.117 -0.143 0.000 1.010 41 I CA -0.377 60.789 61.300 -0.224 0.000 1.308 41 I CB 1.707 39.452 38.000 -0.425 0.000 1.400 41 I HN -0.274 nan 8.210 nan 0.000 0.488 42 I N 3.699 124.221 120.570 -0.080 0.000 2.429 42 I HA -0.021 4.149 4.170 -0.001 0.000 0.247 42 I C 0.680 176.778 176.117 -0.031 0.000 1.099 42 I CA 0.689 61.961 61.300 -0.047 0.000 1.422 42 I CB 0.064 38.050 38.000 -0.023 0.000 1.112 42 I HN 0.719 nan 8.210 nan 0.000 0.430 43 S N 0.025 115.722 115.700 -0.005 0.000 2.567 43 S HA 0.654 5.123 4.470 -0.001 0.000 0.270 43 S C -0.983 173.621 174.600 0.007 0.000 1.152 43 S CA -0.870 57.341 58.200 0.018 0.000 0.835 43 S CB 1.921 65.139 63.200 0.029 0.000 1.115 43 S HN 0.062 nan 8.310 nan 0.000 0.459 44 I N 1.549 122.119 120.570 0.001 0.000 2.499 44 I HA 0.490 4.659 4.170 -0.001 0.000 0.288 44 I C -1.118 174.904 176.117 -0.158 0.000 1.048 44 I CA -0.768 60.443 61.300 -0.149 0.000 1.062 44 I CB 1.802 39.673 38.000 -0.215 0.000 1.238 44 I HN 0.600 nan 8.210 nan 0.000 0.426 45 I N 5.836 126.265 120.570 -0.235 0.000 2.378 45 I HA 0.425 4.595 4.170 -0.001 0.000 0.291 45 I C -0.930 175.031 176.117 -0.259 0.000 0.992 45 I CA -0.414 60.825 61.300 -0.100 0.000 1.154 45 I CB 1.250 39.252 38.000 0.004 0.000 1.315 45 I HN 0.331 nan 8.210 nan 0.000 0.448 46 F N 3.366 123.343 119.950 0.044 0.000 2.480 46 F HA 0.579 5.106 4.527 -0.001 0.000 0.329 46 F C 0.618 176.416 175.800 -0.003 0.000 1.091 46 F CA -0.676 57.338 58.000 0.024 0.000 0.972 46 F CB 2.131 41.149 39.000 0.030 0.000 1.150 46 F HN 0.353 nan 8.300 nan 0.000 0.467 47 T N -0.188 114.458 114.554 0.153 0.000 2.907 47 T HA 0.792 5.142 4.350 -0.001 0.000 0.292 47 T C -0.892 173.843 174.700 0.059 0.000 1.043 47 T CA -0.864 61.283 62.100 0.078 0.000 1.003 47 T CB 1.631 70.524 68.868 0.042 0.000 1.084 47 T HN 0.730 nan 8.240 nan 0.000 0.483 48 V N -0.486 119.438 119.914 0.017 0.000 2.735 48 V HA 0.854 4.974 4.120 -0.001 0.000 0.310 48 V C 0.255 176.347 176.094 -0.003 0.000 1.061 48 V CA -0.711 61.592 62.300 0.005 0.000 0.913 48 V CB 1.276 33.087 31.823 -0.020 0.000 1.005 48 V HN 1.305 nan 8.190 nan 0.000 0.428 49 T N 1.012 115.568 114.554 0.004 0.000 2.932 49 T HA 0.201 4.551 4.350 -0.001 0.000 0.312 49 T C 1.001 175.697 174.700 -0.006 0.000 1.071 49 T CA 0.301 62.402 62.100 0.002 0.000 1.128 49 T CB 0.706 69.579 68.868 0.008 0.000 0.984 49 T HN 1.158 nan 8.240 nan 0.000 0.549 50 K N 1.160 121.556 120.400 -0.006 0.000 2.442 50 K HA -0.138 4.181 4.320 -0.001 0.000 0.198 50 K C 1.251 177.845 176.600 -0.010 0.000 1.042 50 K CA 1.332 57.612 56.287 -0.011 0.000 0.958 50 K CB -0.223 32.272 32.500 -0.008 0.000 0.766 50 K HN 0.771 nan 8.250 nan 0.000 0.474 51 D N 1.407 121.804 120.400 -0.005 0.000 2.312 51 D HA -0.113 4.526 4.640 -0.001 0.000 0.211 51 D C 0.557 176.853 176.300 -0.006 0.000 0.964 51 D CA 0.421 54.419 54.000 -0.004 0.000 0.877 51 D CB -0.104 40.696 40.800 0.000 0.000 0.924 51 D HN 0.274 nan 8.370 nan 0.000 0.515 52 L N 1.494 122.711 121.223 -0.010 0.000 2.289 52 L HA 0.267 4.606 4.340 -0.001 0.000 0.285 52 L C 0.146 177.001 176.870 -0.026 0.000 1.049 52 L CA -0.428 54.404 54.840 -0.014 0.000 0.804 52 L CB 1.405 43.456 42.059 -0.013 0.000 1.195 52 L HN -0.087 nan 8.230 nan 0.000 0.428 53 D N 1.287 121.674 120.400 -0.022 0.000 2.567 53 D HA 0.058 4.697 4.640 -0.001 0.000 0.268 53 D C 0.947 177.241 176.300 -0.010 0.000 1.448 53 D CA 0.140 54.124 54.000 -0.028 0.000 0.811 53 D CB 0.317 41.106 40.800 -0.019 0.000 1.192 53 D HN 0.365 nan 8.370 nan 0.000 0.488 54 A N 0.365 123.183 122.820 -0.003 0.000 2.016 54 A HA 0.606 4.925 4.320 -0.001 0.000 0.217 54 A C 1.221 178.823 177.584 0.030 0.000 1.162 54 A CA 1.141 53.185 52.037 0.012 0.000 0.662 54 A CB 0.036 19.041 19.000 0.007 0.000 0.812 54 A HN 0.631 nan 8.150 nan 0.000 0.450 55 A N -2.174 120.664 122.820 0.029 0.000 2.612 55 A HA 0.599 4.918 4.320 -0.001 0.000 0.293 55 A C -1.236 176.395 177.584 0.078 0.000 1.075 55 A CA -0.714 51.371 52.037 0.080 0.000 0.680 55 A CB 0.135 19.163 19.000 0.047 0.000 1.279 55 A HN 0.152 nan 8.150 nan 0.000 0.411 56 F N 1.329 121.233 119.950 -0.076 0.000 2.541 56 F HA 0.324 4.851 4.527 -0.000 0.000 0.378 56 F C -1.378 174.305 175.800 -0.194 0.000 1.068 56 F CA -0.874 57.054 58.000 -0.121 0.000 1.199 56 F CB 0.819 39.746 39.000 -0.121 0.000 1.091 56 F HN 0.373 nan 8.300 nan 0.000 0.555 57 P HA -0.199 nan 4.420 nan 0.000 0.219 57 P C 1.282 178.205 177.300 -0.627 0.000 1.146 57 P CA 1.483 64.405 63.100 -0.296 0.000 0.808 57 P CB 0.106 31.665 31.700 -0.235 0.000 0.779 58 A N -0.777 121.586 122.820 -0.762 0.000 2.125 58 A HA -0.161 4.158 4.320 -0.001 0.000 0.219 58 A C 2.057 179.506 177.584 -0.226 0.000 1.156 58 A CA 0.996 52.630 52.037 -0.671 0.000 0.671 58 A CB -1.536 17.302 19.000 -0.270 0.000 0.794 58 A HN 0.167 nan 8.150 nan 0.000 0.459 59 I N -0.330 120.156 120.570 -0.141 0.000 2.264 59 I HA -0.318 3.851 4.170 -0.001 0.000 0.248 59 I C 2.939 179.005 176.117 -0.085 0.000 1.111 59 I CA 1.054 62.304 61.300 -0.084 0.000 1.382 59 I CB -0.338 37.630 38.000 -0.053 0.000 1.060 59 I HN 0.372 nan 8.210 nan 0.000 0.418 60 A N 0.812 123.570 122.820 -0.102 0.000 1.908 60 A HA -0.205 4.114 4.320 -0.001 0.000 0.218 60 A C 2.566 180.088 177.584 -0.103 0.000 1.181 60 A CA 1.969 53.954 52.037 -0.086 0.000 0.627 60 A CB -0.851 18.119 19.000 -0.049 0.000 0.818 60 A HN 0.441 nan 8.150 nan 0.000 0.445 61 A N -0.394 122.419 122.820 -0.011 0.000 1.902 61 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 61 A C 2.217 179.802 177.584 0.001 0.000 1.181 61 A CA 1.508 53.594 52.037 0.081 0.000 0.623 61 A CB -0.462 18.814 19.000 0.460 0.000 0.818 61 A HN 0.429 nan 8.150 nan 0.000 0.443 62 R N 0.366 120.875 120.500 0.015 0.000 2.081 62 R HA -0.050 4.289 4.340 -0.001 0.000 0.235 62 R C 0.327 176.590 176.300 -0.061 0.000 1.131 62 R CA 0.693 56.794 56.100 0.002 0.000 0.960 62 R CB -1.117 29.179 30.300 -0.008 0.000 0.856 62 R HN 0.523 nan 8.270 nan 0.000 0.436 66 W N 3.531 124.853 121.300 0.036 0.000 1.518 66 W HA 0.391 5.050 4.660 -0.001 0.000 0.426 66 W C 1.216 177.761 176.519 0.043 0.000 0.675 66 W CA -0.125 57.247 57.345 0.045 0.000 1.936 66 W CB -0.785 28.715 29.460 0.066 0.000 1.749 66 W HN 0.212 nan 8.180 nan 0.000 0.247 67 T N -3.787 110.902 114.554 0.225 0.000 3.107 67 T HA 0.033 4.382 4.350 -0.001 0.000 0.249 67 T C 1.152 175.914 174.700 0.103 0.000 1.096 67 T CA 0.248 62.427 62.100 0.132 0.000 1.012 67 T CB 0.183 69.101 68.868 0.084 0.000 0.977 67 T HN -0.011 nan 8.240 nan 0.000 0.527 68 S N 1.075 116.838 115.700 0.106 0.000 2.593 68 S HA 0.247 4.717 4.470 -0.001 0.000 0.236 68 S C 0.202 174.830 174.600 0.047 0.000 0.991 68 S CA -0.458 57.779 58.200 0.061 0.000 0.963 68 S CB 0.400 63.626 63.200 0.043 0.000 0.865 68 S HN 0.496 nan 8.310 nan 0.000 0.488 69 T N 2.762 117.361 114.554 0.074 0.000 2.824 69 T HA 0.590 4.940 4.350 -0.001 0.000 0.280 69 T C 0.056 174.806 174.700 0.083 0.000 0.995 69 T CA -0.523 61.607 62.100 0.050 0.000 1.009 69 T CB 1.533 70.421 68.868 0.032 0.000 0.955 69 T HN 0.225 nan 8.240 nan 0.000 0.452 70 A N 4.193 127.048 122.820 0.058 0.000 2.491 70 A HA 0.550 4.869 4.320 -0.001 0.000 0.261 70 A C -0.069 177.591 177.584 0.126 0.000 1.101 70 A CA -0.063 52.019 52.037 0.075 0.000 0.772 70 A CB -0.455 18.570 19.000 0.042 0.000 1.043 70 A HN 0.803 nan 8.150 nan 0.000 0.501 76 E N 1.250 121.452 120.200 0.003 0.000 2.415 76 E HA 0.135 4.484 4.350 -0.001 0.000 0.262 76 E C -0.283 176.321 176.600 0.007 0.000 1.038 76 E CA -0.202 56.204 56.400 0.010 0.000 0.921 76 E CB 0.540 30.249 29.700 0.014 0.000 0.950 76 E HN 0.450 nan 8.360 nan 0.000 0.438 77 I N 3.053 123.629 120.570 0.010 0.000 2.996 77 I HA -0.163 4.007 4.170 -0.001 0.000 0.311 77 I C -0.016 176.105 176.117 0.007 0.000 1.219 77 I CA 0.597 61.902 61.300 0.008 0.000 1.452 77 I CB 0.406 38.412 38.000 0.010 0.000 1.319 77 I HN 0.544 nan 8.210 nan 0.000 0.564 78 D N 7.765 128.168 120.400 0.005 0.000 2.402 78 D HA 0.184 4.823 4.640 -0.001 0.000 0.235 78 D C -0.918 175.384 176.300 0.005 0.000 1.226 78 D CA -0.051 53.951 54.000 0.004 0.000 0.918 78 D CB 0.389 41.191 40.800 0.002 0.000 1.043 78 D HN 0.175 nan 8.370 nan 0.000 0.506 79 V N 6.303 126.220 119.914 0.005 0.000 2.349 79 V HA 0.301 4.421 4.120 -0.001 0.000 0.284 79 V C -1.970 174.127 176.094 0.005 0.000 1.014 79 V CA -1.662 60.641 62.300 0.005 0.000 0.826 79 V CB 1.553 33.379 31.823 0.006 0.000 1.009 79 V HN 0.461 nan 8.190 nan 0.000 0.431 80 P HA 0.235 nan 4.420 nan 0.000 0.265 80 P C 0.980 178.282 177.300 0.003 0.000 1.187 80 P CA 1.226 64.328 63.100 0.003 0.000 0.766 80 P CB 0.591 32.292 31.700 0.003 0.000 0.820 81 G N 0.841 109.643 108.800 0.004 0.000 2.141 81 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.242 81 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.242 81 G C 0.227 175.130 174.900 0.004 0.000 0.982 81 G CA 0.217 45.319 45.100 0.003 0.000 0.662 81 G HN 0.821 nan 8.290 nan 0.000 0.527 82 S N -0.944 114.760 115.700 0.007 0.000 2.739 82 S HA 0.818 5.287 4.470 -0.001 0.000 0.306 82 S C 0.020 174.627 174.600 0.012 0.000 1.115 82 S CA -0.889 57.317 58.200 0.009 0.000 0.985 82 S CB 2.262 65.469 63.200 0.011 0.000 1.133 82 S HN 1.266 nan 8.310 nan 0.000 0.541 83 L N 1.594 122.827 121.223 0.017 0.000 2.499 83 L HA 0.297 4.637 4.340 -0.001 0.000 0.273 83 L C 0.209 177.091 176.870 0.020 0.000 1.195 83 L CA 0.907 55.760 54.840 0.021 0.000 0.882 83 L CB -0.452 41.626 42.059 0.031 0.000 1.133 83 L HN 0.791 nan 8.230 nan 0.000 0.483 84 E N 3.771 123.981 120.200 0.017 0.000 2.446 84 E HA 0.315 4.665 4.350 -0.001 0.000 0.251 84 E C -0.248 176.361 176.600 0.016 0.000 1.087 84 E CA -0.911 55.497 56.400 0.014 0.000 0.937 84 E CB 0.545 30.251 29.700 0.010 0.000 1.254 84 E HN 0.401 nan 8.360 nan 0.000 0.479 85 K N -0.689 119.719 120.400 0.013 0.000 2.975 85 K HA -0.216 4.103 4.320 -0.001 0.000 0.257 85 K C -0.820 175.791 176.600 0.019 0.000 1.005 85 K CA 0.200 56.495 56.287 0.013 0.000 0.738 85 K CB -1.707 30.800 32.500 0.013 0.000 1.236 85 K HN 0.403 nan 8.250 nan 0.000 0.483 86 C N 0.891 120.204 119.300 0.021 0.000 2.322 86 C HA 0.645 5.105 4.460 -0.001 0.000 0.324 86 C C 0.035 175.042 174.990 0.029 0.000 1.284 86 C CA -0.892 58.143 59.018 0.029 0.000 1.606 86 C CB 0.072 27.833 27.740 0.035 0.000 2.251 86 C HN 0.341 nan 8.230 nan 0.000 0.502 87 I N 6.105 126.696 120.570 0.035 0.000 2.404 87 I HA 0.552 4.722 4.170 -0.001 0.000 0.293 87 I C 0.204 176.345 176.117 0.040 0.000 0.992 87 I CA -0.262 61.069 61.300 0.050 0.000 1.149 87 I CB 1.104 39.144 38.000 0.066 0.000 1.315 87 I HN 0.581 nan 8.210 nan 0.000 0.446 88 R N 4.312 124.838 120.500 0.043 0.000 2.740 88 R HA 0.864 5.204 4.340 -0.001 0.000 0.282 88 R C -1.097 175.195 176.300 -0.012 0.000 0.969 88 R CA -0.804 55.295 56.100 -0.002 0.000 0.918 88 R CB 2.684 32.984 30.300 0.001 0.000 1.175 88 R HN 0.339 nan 8.270 nan 0.000 0.464 93 V N 0.465 120.407 119.914 0.046 0.000 2.876 93 V HA 0.630 4.750 4.120 -0.001 0.000 0.312 93 V C -0.423 175.660 176.094 -0.018 0.000 1.085 93 V CA -0.994 61.300 62.300 -0.009 0.000 0.945 93 V CB 2.305 34.113 31.823 -0.024 0.000 1.017 93 V HN 0.684 nan 8.190 nan 0.000 0.428 94 N N 2.321 120.995 118.700 -0.043 0.000 2.430 94 N HA 0.578 5.318 4.740 -0.001 0.000 0.265 94 N C -0.283 175.213 175.510 -0.024 0.000 1.100 94 N CA 0.264 53.282 53.050 -0.053 0.000 0.961 94 N CB 1.462 39.914 38.487 -0.058 0.000 1.075 94 N HN 1.040 nan 8.380 nan 0.000 0.478 95 T N -0.548 114.004 114.554 -0.002 0.000 2.889 95 T HA 0.139 4.488 4.350 -0.001 0.000 0.315 95 T C 0.157 174.902 174.700 0.074 0.000 1.291 95 T CA -0.718 61.412 62.100 0.050 0.000 1.028 95 T CB 0.957 69.890 68.868 0.109 0.000 1.235 95 T HN 0.504 nan 8.240 nan 0.000 0.491 96 D N 1.898 122.340 120.400 0.070 0.000 2.333 96 D HA 0.049 4.688 4.640 -0.001 0.000 0.208 96 D C 0.183 176.552 176.300 0.115 0.000 0.984 96 D CA 0.068 54.116 54.000 0.079 0.000 0.873 96 D CB 0.172 40.999 40.800 0.045 0.000 0.935 96 D HN 0.440 nan 8.370 nan 0.000 0.521 97 K N 1.581 122.050 120.400 0.115 0.000 2.448 97 K HA 0.055 4.375 4.320 -0.001 0.000 0.278 97 K C 0.101 176.785 176.600 0.140 0.000 1.009 97 K CA 0.003 56.343 56.287 0.088 0.000 0.995 97 K CB 0.773 33.299 32.500 0.044 0.000 0.917 97 K HN 0.133 nan 8.250 nan 0.000 0.481 98 D N 2.243 122.658 120.400 0.025 0.000 2.329 98 D HA -0.016 4.624 4.640 -0.001 0.000 0.246 98 D C 1.074 177.086 176.300 -0.480 0.000 1.111 98 D CA -0.071 53.882 54.000 -0.079 0.000 0.941 98 D CB 1.285 42.051 40.800 -0.056 0.000 1.169 98 D HN 0.429 nan 8.370 nan 0.000 0.441 99 K N 1.426 121.170 120.400 -1.092 0.000 2.077 99 K HA -0.305 4.014 4.320 -0.001 0.000 0.213 99 K C 2.034 178.305 176.600 -0.549 0.000 1.051 99 K CA 2.407 57.915 56.287 -1.298 0.000 0.929 99 K CB -0.050 31.559 32.500 -1.486 0.000 0.715 99 K HN 0.383 nan 8.250 nan 0.000 0.451 100 K N 0.800 120.983 120.400 -0.361 0.000 2.280 100 K HA -0.130 4.189 4.320 -0.001 0.000 0.202 100 K C 1.294 177.802 176.600 -0.153 0.000 1.047 100 K CA 1.979 58.147 56.287 -0.197 0.000 0.942 100 K CB -0.400 32.017 32.500 -0.138 0.000 0.739 100 K HN 0.400 nan 8.250 nan 0.000 0.457 101 D N -0.099 120.199 120.400 -0.171 0.000 2.349 101 D HA 0.113 4.752 4.640 -0.001 0.000 0.214 101 D C -0.033 176.185 176.300 -0.136 0.000 1.063 101 D CA -0.218 53.710 54.000 -0.120 0.000 0.847 101 D CB 0.168 40.918 40.800 -0.084 0.000 0.933 101 D HN 0.280 nan 8.370 nan 0.000 0.513 102 I N 1.973 122.423 120.570 -0.200 0.000 2.618 102 I HA 0.036 4.205 4.170 -0.001 0.000 0.284 102 I C 1.064 176.980 176.117 -0.336 0.000 1.146 102 I CA -0.095 61.051 61.300 -0.256 0.000 1.425 102 I CB -0.190 37.623 38.000 -0.311 0.000 1.383 102 I HN -0.137 nan 8.210 nan 0.000 0.562 103 K N 6.540 126.766 120.400 -0.290 0.000 2.281 103 K HA 0.321 4.641 4.320 -0.001 0.000 0.272 103 K C -0.227 176.207 176.600 -0.277 0.000 1.048 103 K CA -0.592 55.565 56.287 -0.218 0.000 0.898 103 K CB 0.235 32.682 32.500 -0.087 0.000 1.128 103 K HN 0.605 nan 8.250 nan 0.000 0.460 104 H N 0.472 119.567 119.070 0.041 0.000 2.525 104 H HA 0.443 4.999 4.556 -0.001 0.000 0.339 104 H C -0.561 174.822 175.328 0.092 0.000 1.109 104 H CA -0.738 55.346 56.048 0.061 0.000 1.352 104 H CB 1.731 31.588 29.762 0.158 0.000 1.461 104 H HN 0.322 nan 8.280 nan 0.000 0.533 105 V N 4.329 124.276 119.914 0.054 0.000 2.444 105 V HA 0.196 4.316 4.120 -0.001 0.000 0.294 105 V C -0.966 175.004 176.094 -0.208 0.000 1.022 105 V CA -0.730 61.573 62.300 0.006 0.000 0.850 105 V CB 0.825 32.635 31.823 -0.021 0.000 0.992 105 V HN 0.617 nan 8.190 nan 0.000 0.426 106 Y N 5.126 125.451 120.300 0.042 0.000 2.331 106 Y HA 0.715 5.264 4.550 -0.000 0.000 0.334 106 Y C -0.125 175.790 175.900 0.026 0.000 0.960 106 Y CA -0.558 57.560 58.100 0.031 0.000 1.130 106 Y CB 1.787 40.261 38.460 0.024 0.000 1.164 106 Y HN 0.438 nan 8.280 nan 0.000 0.458 107 L N 3.030 124.316 121.223 0.104 0.000 2.323 107 L HA 0.530 4.870 4.340 -0.001 0.000 0.265 107 L C -0.145 176.765 176.870 0.067 0.000 1.012 107 L CA -0.979 53.903 54.840 0.070 0.000 0.820 107 L CB 1.670 43.750 42.059 0.035 0.000 1.334 107 L HN 0.781 nan 8.230 nan 0.000 0.427 108 N N 1.138 119.869 118.700 0.051 0.000 1.188 108 N HA -0.243 4.496 4.740 -0.001 0.000 0.128 108 N C 1.033 176.571 175.510 0.047 0.000 0.759 108 N CA 1.838 54.912 53.050 0.041 0.000 0.905 108 N CB -1.217 37.290 38.487 0.033 0.000 1.156 108 N HN 1.010 nan 8.380 nan 0.000 0.553 109 G N -0.479 108.347 108.800 0.043 0.000 2.679 109 G HA2 0.194 4.153 3.960 -0.001 0.000 0.212 109 G HA3 0.194 4.153 3.960 -0.001 0.000 0.212 109 G C 1.212 176.149 174.900 0.060 0.000 1.137 109 G CA 1.426 46.552 45.100 0.042 0.000 0.787 109 G HN 0.832 nan 8.290 nan 0.000 0.534 110 A N 0.422 123.295 122.820 0.088 0.000 2.208 110 A HA 0.220 4.539 4.320 -0.001 0.000 0.209 110 A C 2.133 179.833 177.584 0.192 0.000 1.161 110 A CA 0.838 52.964 52.037 0.148 0.000 0.782 110 A CB -0.147 18.953 19.000 0.167 0.000 0.816 110 A HN 0.341 nan 8.150 nan 0.000 0.477 111 K N -0.269 120.208 120.400 0.127 0.000 2.152 111 K HA -0.095 4.224 4.320 -0.001 0.000 0.206 111 K C 1.691 178.291 176.600 0.001 0.000 1.048 111 K CA 1.255 57.589 56.287 0.078 0.000 0.933 111 K CB -0.359 32.175 32.500 0.056 0.000 0.721 111 K HN 0.299 nan 8.250 nan 0.000 0.447 112 V N 2.276 122.198 119.914 0.012 0.000 2.370 112 V HA -0.231 3.889 4.120 -0.001 0.000 0.252 112 V C 1.558 177.623 176.094 -0.048 0.000 1.068 112 V CA 1.450 63.743 62.300 -0.012 0.000 1.061 112 V CB -0.490 31.337 31.823 0.006 0.000 0.656 112 V HN 0.199 nan 8.190 nan 0.000 0.455 113 L N 0.000 121.194 121.223 -0.048 0.000 2.949 113 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 113 L CA 0.000 54.769 54.840 -0.118 0.000 0.813 113 L CB 0.000 42.072 42.059 0.021 0.000 0.961 113 L HN 0.000 nan 8.230 nan 0.000 0.502