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 3fhw_1_B DATA FIRST_RESID 2 DATA SEQUENCE NTLELSARVL ECGAXRHTPA GLPALELLLV HESEVVEAGX XRRVELTISA DATA SEQUENCE VALGDLALLL ADTPLGTEXQ VQGFLAPARK DSVKVKLHLQ QARRIAGSXG DATA SEQUENCE R 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.568 175.510 0.096 0.000 1.280 2 N CA 0.000 53.080 53.050 0.050 0.000 0.885 2 N CB 0.000 38.513 38.487 0.043 0.000 1.341 3 T N 2.602 117.198 114.554 0.071 0.000 3.011 3 T HA 0.539 4.889 4.350 0.001 0.000 0.303 3 T C -1.719 173.006 174.700 0.041 0.000 0.997 3 T CA -0.489 61.654 62.100 0.072 0.000 1.007 3 T CB 0.580 69.481 68.868 0.055 0.000 1.017 3 T HN 0.290 nan 8.240 nan 0.000 0.443 4 L N 4.573 125.816 121.223 0.034 0.000 2.296 4 L HA 0.694 5.034 4.340 0.001 0.000 0.286 4 L C -0.428 176.435 176.870 -0.011 0.000 1.023 4 L CA -0.048 54.792 54.840 0.000 0.000 0.812 4 L CB 1.391 43.443 42.059 -0.012 0.000 1.223 4 L HN 0.694 nan 8.230 nan 0.000 0.421 5 E N 4.938 125.124 120.200 -0.023 0.000 2.158 5 E HA 0.563 4.914 4.350 0.001 0.000 0.271 5 E C -1.579 174.990 176.600 -0.052 0.000 0.911 5 E CA -0.701 55.685 56.400 -0.023 0.000 0.767 5 E CB 2.259 31.953 29.700 -0.009 0.000 1.120 5 E HN 0.455 nan 8.360 nan 0.000 0.405 6 L N 2.276 123.471 121.223 -0.046 0.000 2.464 6 L HA 0.302 4.642 4.340 0.001 0.000 0.266 6 L C -0.825 176.055 176.870 0.018 0.000 0.965 6 L CA -0.441 54.356 54.840 -0.072 0.000 0.833 6 L CB 2.193 44.191 42.059 -0.102 0.000 1.296 6 L HN 0.522 nan 8.230 nan 0.000 0.405 7 S N 3.296 119.060 115.700 0.107 0.000 2.537 7 S HA 0.966 5.436 4.470 0.001 0.000 0.275 7 S C -0.264 174.467 174.600 0.218 0.000 1.272 7 S CA 0.035 58.322 58.200 0.145 0.000 1.050 7 S CB 1.481 64.766 63.200 0.142 0.000 0.961 7 S HN 1.135 nan 8.310 nan 0.000 0.496 8 A N 3.059 125.942 122.820 0.104 0.000 2.610 8 A HA 0.792 5.113 4.320 0.001 0.000 0.291 8 A C -0.910 176.693 177.584 0.031 0.000 1.086 8 A CA -1.309 50.778 52.037 0.083 0.000 0.677 8 A CB 1.314 20.355 19.000 0.069 0.000 1.278 8 A HN 0.884 nan 8.150 nan 0.000 0.414 9 R N 0.251 120.760 120.500 0.017 0.000 2.711 9 R HA 0.629 4.970 4.340 0.001 0.000 0.284 9 R C -1.157 175.143 176.300 -0.001 0.000 0.968 9 R CA -0.895 55.206 56.100 0.002 0.000 0.924 9 R CB 1.880 32.175 30.300 -0.008 0.000 1.162 9 R HN 0.357 nan 8.270 nan 0.000 0.465 10 V N 3.843 123.753 119.914 -0.006 0.000 2.439 10 V HA 0.018 4.139 4.120 0.001 0.000 0.271 10 V C 1.121 177.209 176.094 -0.011 0.000 1.040 10 V CA 0.171 62.464 62.300 -0.011 0.000 1.002 10 V CB 0.855 32.669 31.823 -0.014 0.000 1.000 10 V HN 0.744 nan 8.190 nan 0.000 0.477 11 L N 3.908 125.125 121.223 -0.011 0.000 2.316 11 L HA 0.356 4.696 4.340 0.001 0.000 0.207 11 L C 0.770 177.632 176.870 -0.013 0.000 1.070 11 L CA 0.909 55.743 54.840 -0.011 0.000 0.820 11 L CB 0.551 42.605 42.059 -0.009 0.000 0.992 11 L HN 0.677 nan 8.230 nan 0.000 0.466 12 E N -1.217 118.974 120.200 -0.017 0.000 2.331 12 E HA 0.263 4.614 4.350 0.001 0.000 0.275 12 E C -1.812 174.774 176.600 -0.024 0.000 0.895 12 E CA -0.602 55.787 56.400 -0.019 0.000 0.753 12 E CB 2.570 32.259 29.700 -0.019 0.000 1.216 12 E HN -0.014 nan 8.360 nan 0.000 0.434 13 C N 2.902 122.188 119.300 -0.024 0.000 2.364 13 C HA 0.718 5.179 4.460 0.001 0.000 0.324 13 C C 0.790 175.763 174.990 -0.029 0.000 1.234 13 C CA -0.217 58.784 59.018 -0.029 0.000 1.417 13 C CB -0.418 27.307 27.740 -0.026 0.000 2.101 13 C HN 0.912 nan 8.230 nan 0.000 0.466 14 G N 3.544 112.322 108.800 -0.036 0.000 2.651 14 G HA2 0.529 4.489 3.960 0.001 0.000 0.260 14 G HA3 0.529 4.489 3.960 0.001 0.000 0.260 14 G C 0.298 175.176 174.900 -0.036 0.000 1.216 14 G CA 0.363 45.442 45.100 -0.036 0.000 0.913 14 G HN 1.339 nan 8.290 nan 0.000 0.535 18 H N -0.659 118.411 119.070 -0.000 0.000 2.961 18 H HA 0.300 4.856 4.556 0.001 0.000 0.371 18 H C -0.704 174.629 175.328 0.008 0.000 1.190 18 H CA -0.565 55.486 56.048 0.004 0.000 1.138 18 H CB 1.953 31.718 29.762 0.005 0.000 1.816 18 H HN 0.682 nan 8.280 nan 0.000 0.551 19 T N -0.840 113.795 114.554 0.134 0.000 2.868 19 T HA 0.112 4.462 4.350 0.001 0.000 0.292 19 T C -1.596 173.155 174.700 0.085 0.000 1.028 19 T CA -1.503 60.650 62.100 0.089 0.000 1.059 19 T CB 0.831 69.744 68.868 0.075 0.000 0.991 19 T HN 0.318 nan 8.240 nan 0.000 0.531 20 P HA -0.019 nan 4.420 nan 0.000 0.218 20 P C 1.151 178.473 177.300 0.036 0.000 1.146 20 P CA 1.204 64.330 63.100 0.043 0.000 0.813 20 P CB -0.217 31.505 31.700 0.035 0.000 0.778 21 A N -1.447 121.398 122.820 0.042 0.000 2.251 21 A HA 0.469 4.789 4.320 0.001 0.000 0.209 21 A C 1.603 179.207 177.584 0.035 0.000 1.187 21 A CA 0.669 52.726 52.037 0.033 0.000 0.823 21 A CB -1.049 17.972 19.000 0.034 0.000 0.846 21 A HN 0.245 nan 8.150 nan 0.000 0.486 22 G N -1.655 107.174 108.800 0.050 0.000 2.157 22 G HA2 -0.172 3.789 3.960 0.001 0.000 0.239 22 G HA3 -0.172 3.789 3.960 0.001 0.000 0.239 22 G C -0.017 174.959 174.900 0.126 0.000 0.982 22 G CA 0.201 45.326 45.100 0.042 0.000 0.650 22 G HN 0.602 nan 8.290 nan 0.000 0.527 23 L N 1.694 122.996 121.223 0.132 0.000 2.349 23 L HA 0.597 4.937 4.340 0.001 0.000 0.275 23 L C -1.712 175.248 176.870 0.149 0.000 1.115 23 L CA -1.936 52.980 54.840 0.128 0.000 0.820 23 L CB 0.475 42.580 42.059 0.077 0.000 1.135 23 L HN -0.106 nan 8.230 nan 0.000 0.445 24 P HA 0.151 nan 4.420 nan 0.000 0.263 24 P C -1.474 175.768 177.300 -0.097 0.000 1.175 24 P CA 0.199 63.246 63.100 -0.087 0.000 0.761 24 P CB 0.532 32.205 31.700 -0.045 0.000 0.794 25 A N 3.512 126.223 122.820 -0.181 0.000 2.455 25 A HA 0.768 5.089 4.320 0.001 0.000 0.300 25 A C -1.673 175.831 177.584 -0.132 0.000 1.040 25 A CA -0.569 51.400 52.037 -0.114 0.000 0.697 25 A CB 1.013 19.971 19.000 -0.070 0.000 1.265 25 A HN 0.526 nan 8.150 nan 0.000 0.407 26 L N 1.093 122.254 121.223 -0.104 0.000 2.464 26 L HA 0.557 4.897 4.340 0.001 0.000 0.266 26 L C -0.679 176.135 176.870 -0.093 0.000 0.965 26 L CA -0.071 54.712 54.840 -0.095 0.000 0.833 26 L CB 2.089 44.097 42.059 -0.085 0.000 1.296 26 L HN 0.837 nan 8.230 nan 0.000 0.405 27 E N 3.886 124.036 120.200 -0.084 0.000 2.166 27 E HA 0.588 4.939 4.350 0.001 0.000 0.275 27 E C -1.502 175.056 176.600 -0.070 0.000 0.941 27 E CA -0.703 55.645 56.400 -0.087 0.000 0.784 27 E CB 1.940 31.595 29.700 -0.076 0.000 1.115 27 E HN 0.354 nan 8.360 nan 0.000 0.399 28 L N 2.726 123.905 121.223 -0.073 0.000 2.341 28 L HA 0.508 4.849 4.340 0.001 0.000 0.267 28 L C -0.662 176.178 176.870 -0.050 0.000 1.009 28 L CA -0.623 54.185 54.840 -0.055 0.000 0.819 28 L CB 1.372 43.401 42.059 -0.050 0.000 1.323 28 L HN 0.408 nan 8.230 nan 0.000 0.425 29 L N 2.997 124.199 121.223 -0.036 0.000 2.287 29 L HA 0.638 4.978 4.340 0.001 0.000 0.287 29 L C -1.382 175.476 176.870 -0.020 0.000 1.022 29 L CA -0.366 54.457 54.840 -0.028 0.000 0.814 29 L CB 0.884 42.930 42.059 -0.021 0.000 1.217 29 L HN 0.511 nan 8.230 nan 0.000 0.420 30 L N 5.722 126.936 121.223 -0.015 0.000 2.346 30 L HA 0.603 4.944 4.340 0.001 0.000 0.274 30 L C -0.618 176.261 176.870 0.016 0.000 1.007 30 L CA -0.830 54.009 54.840 -0.001 0.000 0.818 30 L CB 2.095 44.152 42.059 -0.003 0.000 1.284 30 L HN 0.349 nan 8.230 nan 0.000 0.424 31 V N 1.873 121.801 119.914 0.024 0.000 2.495 31 V HA 0.440 4.561 4.120 0.001 0.000 0.298 31 V C -1.175 174.959 176.094 0.067 0.000 1.031 31 V CA -0.292 62.030 62.300 0.036 0.000 0.871 31 V CB 1.743 33.572 31.823 0.010 0.000 0.988 31 V HN 0.829 nan 8.190 nan 0.000 0.432 32 H N 4.471 123.535 119.070 -0.010 0.000 2.466 32 H HA 0.702 5.258 4.556 0.000 0.000 0.338 32 H C -0.716 174.608 175.328 -0.006 0.000 1.091 32 H CA -0.312 55.731 56.048 -0.008 0.000 1.207 32 H CB 1.595 31.352 29.762 -0.008 0.000 1.466 32 H HN 0.731 nan 8.280 nan 0.000 0.493 33 E N 3.152 122.977 120.200 -0.625 0.000 2.260 33 E HA 0.440 4.791 4.350 0.001 0.000 0.266 33 E C -1.278 175.006 176.600 -0.526 0.000 0.887 33 E CA -0.652 55.488 56.400 -0.433 0.000 0.777 33 E CB 1.827 31.412 29.700 -0.191 0.000 1.205 33 E HN 0.748 nan 8.360 nan 0.000 0.414 34 S N 2.146 117.635 115.700 -0.353 0.000 2.672 34 S HA 0.523 4.994 4.470 0.001 0.000 0.271 34 S C -1.125 173.458 174.600 -0.028 0.000 1.171 34 S CA -1.081 57.026 58.200 -0.156 0.000 0.817 34 S CB 1.557 64.712 63.200 -0.075 0.000 1.150 34 S HN 0.327 nan 8.310 nan 0.000 0.478 35 E N 0.274 120.474 120.200 0.001 0.000 2.222 35 E HA 0.677 5.027 4.350 0.001 0.000 0.267 35 E C -0.511 176.110 176.600 0.035 0.000 0.884 35 E CA -1.020 55.390 56.400 0.017 0.000 0.764 35 E CB 2.128 31.830 29.700 0.004 0.000 1.169 35 E HN 0.698 nan 8.360 nan 0.000 0.413 36 V N -0.936 119.000 119.914 0.038 0.000 3.182 36 V HA 0.618 4.739 4.120 0.001 0.000 0.311 36 V C -0.418 175.690 176.094 0.024 0.000 1.221 36 V CA -0.977 61.345 62.300 0.038 0.000 1.060 36 V CB 1.607 33.458 31.823 0.046 0.000 1.164 36 V HN 0.355 nan 8.190 nan 0.000 0.466 37 V N 1.188 121.114 119.914 0.020 0.000 2.350 37 V HA 0.518 4.638 4.120 0.001 0.000 0.276 37 V C -0.140 175.962 176.094 0.013 0.000 1.028 37 V CA -0.058 62.251 62.300 0.014 0.000 0.860 37 V CB 0.698 32.528 31.823 0.012 0.000 0.990 37 V HN 0.999 nan 8.190 nan 0.000 0.453 38 E N 3.707 123.914 120.200 0.012 0.000 2.186 38 E HA 0.599 4.949 4.350 0.001 0.000 0.255 38 E C -0.010 176.595 176.600 0.008 0.000 0.881 38 E CA -0.747 55.658 56.400 0.010 0.000 0.752 38 E CB 1.417 31.124 29.700 0.011 0.000 1.176 38 E HN 0.872 nan 8.360 nan 0.000 0.421 39 A N 3.766 126.590 122.820 0.007 0.000 2.553 39 A HA 0.432 4.753 4.320 0.001 0.000 0.258 39 A C 0.894 178.481 177.584 0.005 0.000 1.069 39 A CA 1.043 53.083 52.037 0.006 0.000 0.767 39 A CB -0.707 18.296 19.000 0.005 0.000 0.997 39 A HN 0.954 nan 8.150 nan 0.000 0.512 44 R N 1.406 121.913 120.500 0.012 0.000 2.297 44 R HA 0.534 4.874 4.340 0.001 0.000 0.308 44 R C -1.152 175.161 176.300 0.023 0.000 1.029 44 R CA -0.658 55.448 56.100 0.010 0.000 0.929 44 R CB 1.793 32.093 30.300 0.001 0.000 1.046 44 R HN 0.467 nan 8.270 nan 0.000 0.461 45 V N 5.068 125.004 119.914 0.036 0.000 2.487 45 V HA 0.372 4.492 4.120 0.001 0.000 0.298 45 V C -1.140 174.989 176.094 0.059 0.000 1.028 45 V CA -0.457 61.883 62.300 0.067 0.000 0.860 45 V CB 1.722 33.616 31.823 0.118 0.000 0.991 45 V HN 0.960 nan 8.190 nan 0.000 0.427 46 E N 6.441 126.673 120.200 0.053 0.000 2.185 46 E HA 0.596 4.947 4.350 0.001 0.000 0.261 46 E C -1.649 174.994 176.600 0.071 0.000 0.879 46 E CA -0.872 55.553 56.400 0.041 0.000 0.756 46 E CB 2.210 31.913 29.700 0.005 0.000 1.152 46 E HN 0.566 nan 8.360 nan 0.000 0.416 47 L N 2.645 123.937 121.223 0.115 0.000 2.381 47 L HA 0.491 4.831 4.340 0.001 0.000 0.274 47 L C -1.183 175.730 176.870 0.073 0.000 0.988 47 L CA -0.020 54.876 54.840 0.093 0.000 0.824 47 L CB 2.399 44.520 42.059 0.104 0.000 1.263 47 L HN 0.606 nan 8.230 nan 0.000 0.410 48 T N 6.467 121.044 114.554 0.038 0.000 2.771 48 T HA 0.654 5.004 4.350 0.001 0.000 0.281 48 T C -0.770 173.937 174.700 0.011 0.000 0.982 48 T CA -0.082 62.032 62.100 0.023 0.000 0.978 48 T CB 0.853 69.729 68.868 0.012 0.000 0.930 48 T HN 0.585 nan 8.240 nan 0.000 0.447 49 I N 1.778 122.350 120.570 0.003 0.000 2.656 49 I HA 0.409 4.579 4.170 0.001 0.000 0.292 49 I C -0.471 175.630 176.117 -0.026 0.000 1.144 49 I CA -0.448 60.845 61.300 -0.012 0.000 1.038 49 I CB 1.912 39.902 38.000 -0.016 0.000 1.244 49 I HN 0.507 nan 8.210 nan 0.000 0.420 50 S N 5.391 121.069 115.700 -0.036 0.000 2.565 50 S HA 0.750 5.220 4.470 0.001 0.000 0.276 50 S C -0.220 174.326 174.600 -0.090 0.000 1.326 50 S CA -0.443 57.723 58.200 -0.057 0.000 1.045 50 S CB 1.293 64.460 63.200 -0.055 0.000 0.918 50 S HN 0.679 nan 8.310 nan 0.000 0.505 51 A N 2.220 124.974 122.820 -0.110 0.000 2.435 51 A HA 0.811 5.132 4.320 0.001 0.000 0.304 51 A C -1.005 176.463 177.584 -0.193 0.000 1.064 51 A CA -0.750 51.194 52.037 -0.155 0.000 0.727 51 A CB 1.571 20.502 19.000 -0.114 0.000 1.284 51 A HN 0.733 nan 8.150 nan 0.000 0.415 52 V N 1.189 120.928 119.914 -0.291 0.000 2.638 52 V HA 0.819 4.940 4.120 0.001 0.000 0.306 52 V C -0.224 175.730 176.094 -0.234 0.000 1.052 52 V CA 0.085 62.219 62.300 -0.276 0.000 0.885 52 V CB 1.563 33.171 31.823 -0.358 0.000 0.999 52 V HN 1.792 nan 8.190 nan 0.000 0.424 53 A N 7.157 129.891 122.820 -0.143 0.000 2.337 53 A HA 0.921 5.242 4.320 0.001 0.000 0.329 53 A C -1.155 176.392 177.584 -0.063 0.000 1.146 53 A CA -0.679 51.303 52.037 -0.092 0.000 0.800 53 A CB 1.238 20.196 19.000 -0.069 0.000 1.220 53 A HN 0.892 nan 8.150 nan 0.000 0.472 54 L N 1.736 122.945 121.223 -0.023 0.000 2.341 54 L HA 0.722 5.063 4.340 0.001 0.000 0.267 54 L C 1.102 177.978 176.870 0.010 0.000 1.009 54 L CA 0.016 54.857 54.840 0.001 0.000 0.819 54 L CB 1.746 43.830 42.059 0.042 0.000 1.323 54 L HN 1.280 nan 8.230 nan 0.000 0.425 55 G N 1.515 110.322 108.800 0.011 0.000 2.527 55 G HA2 -0.308 3.652 3.960 0.001 0.000 0.268 55 G HA3 -0.308 3.652 3.960 0.001 0.000 0.268 55 G C 0.332 175.236 174.900 0.007 0.000 1.175 55 G CA 0.447 45.558 45.100 0.018 0.000 0.962 55 G HN 0.668 nan 8.290 nan 0.000 0.560 56 D N -0.092 120.315 120.400 0.012 0.000 2.178 56 D HA 0.013 4.653 4.640 0.001 0.000 0.202 56 D C 2.518 178.818 176.300 -0.000 0.000 0.974 56 D CA 1.257 55.261 54.000 0.007 0.000 0.841 56 D CB -0.172 40.635 40.800 0.011 0.000 0.953 56 D HN 0.283 nan 8.370 nan 0.000 0.478 57 L N 0.765 121.988 121.223 -0.001 0.000 2.093 57 L HA -0.026 4.314 4.340 0.001 0.000 0.208 57 L C 2.080 178.937 176.870 -0.022 0.000 1.085 57 L CA 1.323 56.157 54.840 -0.009 0.000 0.755 57 L CB -0.795 41.259 42.059 -0.008 0.000 0.904 57 L HN -0.032 nan 8.230 nan 0.000 0.435 58 A N -0.546 122.257 122.820 -0.028 0.000 1.877 58 A HA -0.187 4.133 4.320 0.001 0.000 0.216 58 A C 2.234 179.794 177.584 -0.040 0.000 1.186 58 A CA 2.014 54.024 52.037 -0.045 0.000 0.620 58 A CB -0.851 18.114 19.000 -0.059 0.000 0.822 58 A HN 0.476 nan 8.150 nan 0.000 0.443 59 L N -0.692 120.514 121.223 -0.028 0.000 2.046 59 L HA -0.185 4.156 4.340 0.001 0.000 0.208 59 L C 2.558 179.417 176.870 -0.017 0.000 1.077 59 L CA 1.103 55.930 54.840 -0.021 0.000 0.747 59 L CB -0.669 41.386 42.059 -0.008 0.000 0.896 59 L HN 0.351 nan 8.230 nan 0.000 0.432 60 L N -0.419 120.796 121.223 -0.014 0.000 2.083 60 L HA -0.216 4.124 4.340 0.001 0.000 0.209 60 L C 2.281 179.141 176.870 -0.016 0.000 1.083 60 L CA 1.200 56.033 54.840 -0.012 0.000 0.752 60 L CB -0.372 41.682 42.059 -0.009 0.000 0.899 60 L HN 0.295 nan 8.230 nan 0.000 0.433 61 L N -0.381 120.829 121.223 -0.023 0.000 2.558 61 L HA 0.158 4.499 4.340 0.001 0.000 0.225 61 L C 1.313 178.166 176.870 -0.029 0.000 1.128 61 L CA -0.586 54.239 54.840 -0.026 0.000 0.868 61 L CB -0.456 41.583 42.059 -0.033 0.000 1.006 61 L HN 0.111 nan 8.230 nan 0.000 0.454 62 A N 0.586 123.388 122.820 -0.029 0.000 2.567 62 A HA -0.043 4.278 4.320 0.001 0.000 0.240 62 A C 0.656 178.227 177.584 -0.022 0.000 1.053 62 A CA 0.280 52.299 52.037 -0.030 0.000 0.755 62 A CB -0.143 18.840 19.000 -0.027 0.000 0.978 62 A HN 0.580 nan 8.150 nan 0.000 0.507 63 D N 0.640 121.027 120.400 -0.022 0.000 2.945 63 D HA -0.125 4.516 4.640 0.001 0.000 0.225 63 D C -0.020 176.271 176.300 -0.015 0.000 1.158 63 D CA 1.725 55.715 54.000 -0.017 0.000 0.805 63 D CB -2.265 38.527 40.800 -0.013 0.000 1.098 63 D HN 0.674 nan 8.370 nan 0.000 0.426 64 T N 1.912 116.455 114.554 -0.018 0.000 2.829 64 T HA 0.247 4.598 4.350 0.001 0.000 0.293 64 T C -1.967 172.724 174.700 -0.014 0.000 0.970 64 T CA -0.589 61.501 62.100 -0.016 0.000 1.168 64 T CB 0.863 69.720 68.868 -0.018 0.000 0.911 64 T HN -0.019 nan 8.240 nan 0.000 0.535 65 P HA 0.091 nan 4.420 nan 0.000 0.266 65 P C 0.055 177.348 177.300 -0.011 0.000 1.195 65 P CA -0.287 62.807 63.100 -0.010 0.000 0.768 65 P CB 0.366 32.060 31.700 -0.009 0.000 0.838 66 L N 2.214 123.431 121.223 -0.011 0.000 2.490 66 L HA 0.181 4.522 4.340 0.001 0.000 0.274 66 L C 1.757 178.621 176.870 -0.010 0.000 1.201 66 L CA 0.956 55.790 54.840 -0.011 0.000 0.869 66 L CB -0.608 41.445 42.059 -0.011 0.000 1.123 66 L HN 0.837 nan 8.230 nan 0.000 0.484 67 G N 1.667 110.461 108.800 -0.010 0.000 2.213 67 G HA2 -0.248 3.712 3.960 0.001 0.000 0.236 67 G HA3 -0.248 3.712 3.960 0.001 0.000 0.236 67 G C 0.430 175.324 174.900 -0.009 0.000 0.991 67 G CA 0.019 45.113 45.100 -0.010 0.000 0.629 67 G HN 0.552 nan 8.290 nan 0.000 0.517 68 T N 2.645 117.194 114.554 -0.008 0.000 2.871 68 T HA 0.385 4.735 4.350 0.001 0.000 0.296 68 T C 0.627 175.323 174.700 -0.006 0.000 0.998 68 T CA 0.692 62.787 62.100 -0.007 0.000 1.162 68 T CB 1.010 69.873 68.868 -0.008 0.000 0.947 68 T HN 0.490 nan 8.240 nan 0.000 0.536 72 V N -0.618 119.296 119.914 0.001 0.000 2.960 72 V HA 0.903 5.024 4.120 0.001 0.000 0.315 72 V C -0.581 175.506 176.094 -0.011 0.000 1.087 72 V CA -0.633 61.661 62.300 -0.009 0.000 0.982 72 V CB 2.625 34.436 31.823 -0.020 0.000 1.039 72 V HN 0.702 nan 8.190 nan 0.000 0.437 73 Q N 0.692 120.485 119.800 -0.011 0.000 2.340 73 Q HA 0.770 5.110 4.340 0.001 0.000 0.276 73 Q C -0.618 175.380 176.000 -0.003 0.000 1.048 73 Q CA 0.283 56.084 55.803 -0.002 0.000 0.832 73 Q CB 2.178 30.923 28.738 0.012 0.000 1.373 73 Q HN 1.563 nan 8.270 nan 0.000 0.409 74 G N 1.558 110.362 108.800 0.007 0.000 2.341 74 G HA2 0.441 4.401 3.960 0.001 0.000 0.299 74 G HA3 0.441 4.401 3.960 0.001 0.000 0.299 74 G C -1.770 173.173 174.900 0.071 0.000 1.274 74 G CA -0.456 44.652 45.100 0.012 0.000 0.853 74 G HN 0.543 nan 8.290 nan 0.000 0.493 75 F N -0.358 119.622 119.950 0.050 0.000 2.432 75 F HA 0.867 5.394 4.527 0.000 0.000 0.329 75 F C -0.231 175.605 175.800 0.061 0.000 1.076 75 F CA -1.507 56.511 58.000 0.030 0.000 1.018 75 F CB 1.178 40.175 39.000 -0.005 0.000 1.201 75 F HN 0.351 nan 8.300 nan 0.000 0.489 76 L N 2.997 124.351 121.223 0.218 0.000 2.334 76 L HA 0.787 5.128 4.340 0.001 0.000 0.277 76 L C -0.018 176.981 176.870 0.214 0.000 1.075 76 L CA -0.813 54.114 54.840 0.145 0.000 0.804 76 L CB 1.393 43.506 42.059 0.090 0.000 1.174 76 L HN 1.021 nan 8.230 nan 0.000 0.438 77 A N 4.195 127.116 122.820 0.168 0.000 2.594 77 A HA 0.790 5.111 4.320 0.001 0.000 0.295 77 A C -2.769 174.887 177.584 0.119 0.000 1.071 77 A CA -1.321 50.797 52.037 0.134 0.000 0.685 77 A CB 1.710 20.749 19.000 0.066 0.000 1.285 77 A HN 0.383 nan 8.150 nan 0.000 0.405 78 P HA 0.251 nan 4.420 nan 0.000 0.269 78 P C 0.901 178.253 177.300 0.087 0.000 1.209 78 P CA 0.589 63.730 63.100 0.068 0.000 0.776 78 P CB 0.912 32.640 31.700 0.047 0.000 0.876 79 A N 3.551 126.410 122.820 0.066 0.000 1.972 79 A HA -0.115 4.206 4.320 0.001 0.000 0.219 79 A C 1.088 178.707 177.584 0.057 0.000 1.169 79 A CA 1.432 53.506 52.037 0.061 0.000 0.635 79 A CB -0.516 18.503 19.000 0.032 0.000 0.810 79 A HN 0.768 nan 8.150 nan 0.000 0.446 80 R N -2.348 118.180 120.500 0.046 0.000 2.756 80 R HA 0.433 4.774 4.340 0.001 0.000 0.273 80 R C -0.706 175.612 176.300 0.030 0.000 1.030 80 R CA -0.754 55.368 56.100 0.038 0.000 0.887 80 R CB 0.458 30.776 30.300 0.030 0.000 1.274 80 R HN -0.007 nan 8.270 nan 0.000 0.461 81 K N 1.012 121.427 120.400 0.025 0.000 2.472 81 K HA -0.071 4.249 4.320 0.001 0.000 0.280 81 K C -0.626 175.984 176.600 0.017 0.000 1.028 81 K CA 1.059 57.358 56.287 0.019 0.000 1.045 81 K CB 0.054 32.563 32.500 0.015 0.000 0.902 81 K HN 0.658 nan 8.250 nan 0.000 0.478 82 D N 0.992 121.401 120.400 0.015 0.000 3.077 82 D HA -0.190 4.451 4.640 0.001 0.000 0.217 82 D C -0.361 175.947 176.300 0.014 0.000 1.162 82 D CA 1.244 55.252 54.000 0.013 0.000 0.943 82 D CB -1.164 39.642 40.800 0.010 0.000 1.122 82 D HN 0.534 nan 8.370 nan 0.000 0.413 83 S N -0.427 115.284 115.700 0.018 0.000 2.562 83 S HA 0.243 4.714 4.470 0.001 0.000 0.281 83 S C 1.136 175.746 174.600 0.018 0.000 1.333 83 S CA -0.193 58.018 58.200 0.018 0.000 1.052 83 S CB 1.845 65.059 63.200 0.022 0.000 0.884 83 S HN 0.084 nan 8.310 nan 0.000 0.506 84 V N 4.362 124.284 119.914 0.015 0.000 3.235 84 V HA 0.204 4.324 4.120 0.001 0.000 0.259 84 V C 1.142 177.245 176.094 0.015 0.000 1.133 84 V CA 0.761 63.069 62.300 0.014 0.000 1.128 84 V CB -0.452 31.377 31.823 0.011 0.000 0.757 84 V HN 0.812 nan 8.190 nan 0.000 0.469 85 K N 1.130 121.540 120.400 0.016 0.000 2.339 85 K HA 0.324 4.645 4.320 0.001 0.000 0.286 85 K C -0.414 176.199 176.600 0.023 0.000 1.050 85 K CA -0.143 56.153 56.287 0.015 0.000 0.956 85 K CB 1.261 33.768 32.500 0.011 0.000 0.990 85 K HN 0.267 nan 8.250 nan 0.000 0.475 86 V N 0.690 120.616 119.914 0.021 0.000 2.834 86 V HA 0.592 4.712 4.120 0.001 0.000 0.313 86 V C -0.682 175.426 176.094 0.023 0.000 1.060 86 V CA -0.854 61.465 62.300 0.032 0.000 0.989 86 V CB 1.501 33.342 31.823 0.030 0.000 1.041 86 V HN 0.733 nan 8.190 nan 0.000 0.459 87 K N 1.914 122.341 120.400 0.045 0.000 2.427 87 K HA 0.589 4.910 4.320 0.001 0.000 0.252 87 K C -1.594 175.009 176.600 0.004 0.000 0.931 87 K CA -0.844 55.439 56.287 -0.007 0.000 0.793 87 K CB 2.257 34.732 32.500 -0.043 0.000 1.211 87 K HN 0.720 nan 8.250 nan 0.000 0.426 88 L N 3.805 124.975 121.223 -0.088 0.000 2.315 88 L HA 0.237 4.578 4.340 0.001 0.000 0.283 88 L C -0.952 175.754 176.870 -0.273 0.000 1.089 88 L CA 0.125 54.893 54.840 -0.120 0.000 0.833 88 L CB -0.049 41.948 42.059 -0.103 0.000 1.170 88 L HN 0.508 nan 8.230 nan 0.000 0.442 89 H N 5.556 124.309 119.070 -0.528 0.000 2.820 89 H HA 0.347 4.904 4.556 0.000 0.000 0.278 89 H C -0.421 174.597 175.328 -0.518 0.000 1.142 89 H CA -0.300 55.333 56.048 -0.691 0.000 1.346 89 H CB 0.215 29.105 29.762 -1.452 0.000 1.438 89 H HN 0.559 nan 8.280 nan 0.000 0.473 90 L N 3.015 124.102 121.223 -0.227 0.000 2.513 90 L HA -0.025 4.316 4.340 0.001 0.000 0.272 90 L C 1.172 178.010 176.870 -0.054 0.000 1.187 90 L CA 0.504 55.272 54.840 -0.120 0.000 0.895 90 L CB 0.666 42.667 42.059 -0.096 0.000 1.147 90 L HN 0.720 nan 8.230 nan 0.000 0.483 91 Q N 1.781 121.576 119.800 -0.009 0.000 2.391 91 Q HA 0.194 4.535 4.340 0.001 0.000 0.243 91 Q C -0.323 175.692 176.000 0.025 0.000 0.874 91 Q CA 0.258 56.086 55.803 0.041 0.000 0.950 91 Q CB 1.007 29.801 28.738 0.093 0.000 1.103 91 Q HN 0.644 nan 8.270 nan 0.000 0.544 92 Q N -0.547 119.259 119.800 0.010 0.000 2.345 92 Q HA 0.750 5.091 4.340 0.001 0.000 0.275 92 Q C -1.733 174.264 176.000 -0.005 0.000 1.063 92 Q CA -0.699 55.108 55.803 0.006 0.000 0.819 92 Q CB 2.719 31.464 28.738 0.012 0.000 1.356 92 Q HN 0.118 nan 8.270 nan 0.000 0.418 93 A N 2.194 125.011 122.820 -0.005 0.000 2.488 93 A HA 0.831 5.152 4.320 0.001 0.000 0.298 93 A C -1.429 176.152 177.584 -0.005 0.000 1.044 93 A CA -0.710 51.322 52.037 -0.009 0.000 0.693 93 A CB 1.600 20.590 19.000 -0.017 0.000 1.272 93 A HN 0.490 nan 8.150 nan 0.000 0.402 94 R N 1.398 121.897 120.500 -0.002 0.000 2.604 94 R HA 0.404 4.745 4.340 0.001 0.000 0.281 94 R C -0.785 175.515 176.300 -0.000 0.000 1.020 94 R CA -0.664 55.435 56.100 -0.001 0.000 0.899 94 R CB 2.064 32.365 30.300 0.002 0.000 1.205 94 R HN 0.917 nan 8.270 nan 0.000 0.450 95 R N 1.968 122.467 120.500 -0.001 0.000 2.594 95 R HA 0.305 4.646 4.340 0.001 0.000 0.272 95 R C 0.377 176.678 176.300 0.001 0.000 1.074 95 R CA -0.225 55.874 56.100 -0.001 0.000 1.105 95 R CB 0.578 30.876 30.300 -0.003 0.000 1.008 95 R HN 0.453 nan 8.270 nan 0.000 0.472 96 I N 2.939 123.510 120.570 0.001 0.000 2.293 96 I HA 0.054 4.225 4.170 0.001 0.000 0.299 96 I C 0.607 176.724 176.117 0.000 0.000 1.153 96 I CA -0.069 61.232 61.300 0.002 0.000 1.302 96 I CB 0.434 38.436 38.000 0.003 0.000 1.460 96 I HN 0.604 nan 8.210 nan 0.000 0.552 97 A N 5.279 128.099 122.820 0.000 0.000 2.440 97 A HA 0.653 4.973 4.320 0.001 0.000 0.251 97 A C 0.562 178.145 177.584 -0.000 0.000 1.089 97 A CA 0.048 52.085 52.037 -0.000 0.000 0.779 97 A CB 0.349 19.349 19.000 -0.000 0.000 1.022 97 A HN 0.758 nan 8.150 nan 0.000 0.492 98 G N 0.227 109.026 108.800 -0.001 0.000 3.042 98 G HA2 0.656 4.616 3.960 0.001 0.000 0.278 98 G HA3 0.656 4.616 3.960 0.001 0.000 0.278 98 G C -0.164 174.735 174.900 -0.001 0.000 1.371 98 G CA 0.197 45.296 45.100 -0.001 0.000 1.009 98 G HN 1.400 nan 8.290 nan 0.000 0.523 102 R N 0.000 120.498 120.500 -0.003 0.000 2.786 102 R HA 0.000 4.340 4.340 0.001 0.000 0.208 102 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 102 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 102 R HN 0.000 nan 8.270 nan 0.000 0.535