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 1i8f_1_D DATA FIRST_RESID 9 DATA SEQUENCE FATLGATLQD SIGKQVLVKL RDSHEIRGIL RSFDQHVNLL LEDAEEIIDG DATA SEQUENCE NVYKRGTMVV RGENVLFISP VPG 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 9 F HA 0.000 nan 4.527 nan 0.000 0.000 9 F C 0.000 175.805 175.800 0.009 0.000 0.000 9 F CA 0.000 58.005 58.000 0.009 0.000 0.000 9 F CB 0.000 nan 39.000 nan 0.000 0.000 10 A N 0.052 122.875 122.820 0.004 0.000 2.121 10 A HA 0.160 4.480 4.320 0.000 0.000 0.218 10 A C 1.976 179.555 177.584 -0.010 0.000 1.154 10 A CA 2.508 54.546 52.037 0.000 0.000 0.679 10 A CB -1.441 nan 19.000 nan 0.000 0.795 10 A HN 0.988 nan 8.150 nan 0.000 0.458 11 T N 0.277 114.826 114.554 -0.008 0.000 2.170 11 T HA -0.231 4.119 4.350 0.000 0.000 0.188 11 T C 1.690 176.377 174.700 -0.021 0.000 1.745 11 T CA 2.043 64.136 62.100 -0.011 0.000 1.259 11 T CB -0.556 68.309 68.868 -0.005 0.000 0.871 11 T HN 0.349 nan 8.240 nan 0.000 0.378 12 L N 0.135 121.347 121.223 -0.018 0.000 1.943 12 L HA -0.001 4.339 4.340 0.000 0.000 0.215 12 L C 3.080 179.897 176.870 -0.088 0.000 1.074 12 L CA 1.817 56.630 54.840 -0.045 0.000 0.759 12 L CB -1.361 40.684 42.059 -0.024 0.000 0.888 12 L HN 0.653 nan 8.230 nan 0.000 0.433 13 G N -0.632 108.156 108.800 -0.020 0.000 2.442 13 G HA2 -0.255 3.705 3.960 0.000 0.000 0.219 13 G HA3 -0.255 3.705 3.960 0.000 0.000 0.219 13 G C 1.755 176.652 174.900 -0.005 0.000 1.141 13 G CA 0.966 46.079 45.100 0.022 0.000 0.763 13 G HN 0.505 nan 8.290 nan 0.000 0.554 14 A N 0.460 123.280 122.820 -0.001 0.000 1.873 14 A HA -0.117 4.203 4.320 0.000 0.000 0.218 14 A C 2.552 180.119 177.584 -0.030 0.000 1.193 14 A CA 2.721 54.760 52.037 0.003 0.000 0.629 14 A CB -1.151 17.849 19.000 -0.001 0.000 0.826 14 A HN 0.316 nan 8.150 nan 0.000 0.447 15 T N 0.497 115.009 114.554 -0.070 0.000 2.777 15 T HA -0.050 4.300 4.350 0.000 0.000 0.266 15 T C 1.838 176.454 174.700 -0.140 0.000 1.040 15 T CA 1.415 63.465 62.100 -0.084 0.000 1.141 15 T CB -0.406 68.414 68.868 -0.080 0.000 0.868 15 T HN 0.371 nan 8.240 nan 0.000 0.444 16 L N 0.748 121.793 121.223 -0.297 0.000 2.017 16 L HA -0.136 4.204 4.340 0.000 0.000 0.208 16 L C 3.076 179.788 176.870 -0.263 0.000 1.073 16 L CA 1.208 55.708 54.840 -0.566 0.000 0.745 16 L CB -0.714 40.450 42.059 -1.490 0.000 0.894 16 L HN 0.184 nan 8.230 nan 0.000 0.432 17 Q N 0.205 119.981 119.800 -0.040 0.000 2.062 17 Q HA -0.303 4.037 4.340 0.000 0.000 0.209 17 Q C 1.827 177.890 176.000 0.106 0.000 0.996 17 Q CA 2.278 58.206 55.803 0.210 0.000 0.859 17 Q CB -0.441 28.408 28.738 0.185 0.000 0.920 17 Q HN 0.453 nan 8.270 nan 0.000 0.415 18 D N -0.728 119.694 120.400 0.037 0.000 2.350 18 D HA -0.050 4.590 4.640 0.000 0.000 0.216 18 D C 0.987 177.299 176.300 0.020 0.000 0.968 18 D CA 0.706 54.721 54.000 0.025 0.000 0.894 18 D CB 0.140 40.945 40.800 0.007 0.000 0.909 18 D HN 0.064 nan 8.370 nan 0.000 0.520 19 S N -0.396 115.308 115.700 0.007 0.000 2.556 19 S HA 0.162 4.632 4.470 0.000 0.000 0.216 19 S C 0.708 175.332 174.600 0.039 0.000 0.970 19 S CA -0.473 57.733 58.200 0.009 0.000 0.912 19 S CB 0.407 63.594 63.200 -0.022 0.000 0.790 19 S HN 0.203 nan 8.310 nan 0.000 0.504 20 I N 2.465 123.081 120.570 0.078 0.000 2.826 20 I HA 0.046 4.217 4.170 0.000 0.000 0.295 20 I C 1.639 177.794 176.117 0.063 0.000 1.213 20 I CA 1.220 62.580 61.300 0.100 0.000 1.436 20 I CB -1.015 37.062 38.000 0.129 0.000 1.348 20 I HN 0.487 nan 8.210 nan 0.000 0.570 21 G N 5.626 114.459 108.800 0.055 0.000 2.179 21 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 21 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 21 G C 0.332 175.251 174.900 0.032 0.000 0.977 21 G CA -0.022 45.101 45.100 0.039 0.000 0.641 21 G HN 0.603 nan 8.290 nan 0.000 0.533 22 K N -0.062 120.358 120.400 0.032 0.000 2.221 22 K HA 0.556 4.876 4.320 0.000 0.000 0.243 22 K C 0.132 176.747 176.600 0.026 0.000 0.968 22 K CA -0.787 55.515 56.287 0.026 0.000 0.846 22 K CB 1.594 34.107 32.500 0.021 0.000 1.141 22 K HN 0.185 nan 8.250 nan 0.000 0.434 23 Q N 1.639 121.453 119.800 0.024 0.000 2.332 23 Q HA 0.258 4.598 4.340 0.000 0.000 0.263 23 Q C -1.233 174.784 176.000 0.027 0.000 0.979 23 Q CA -0.227 55.591 55.803 0.026 0.000 0.885 23 Q CB 1.239 29.991 28.738 0.024 0.000 1.218 23 Q HN 0.375 nan 8.270 nan 0.000 0.405 24 V N 4.631 124.563 119.914 0.030 0.000 3.040 24 V HA 0.541 4.661 4.120 0.000 0.000 0.312 24 V C -1.635 174.485 176.094 0.044 0.000 1.115 24 V CA -0.955 61.366 62.300 0.035 0.000 0.998 24 V CB 2.202 34.040 31.823 0.024 0.000 1.042 24 V HN 0.764 nan 8.190 nan 0.000 0.433 25 L N 5.629 126.894 121.223 0.070 0.000 2.296 25 L HA 0.807 5.147 4.340 0.000 0.000 0.286 25 L C -1.022 175.881 176.870 0.056 0.000 1.023 25 L CA 0.086 54.974 54.840 0.081 0.000 0.812 25 L CB 1.621 43.772 42.059 0.152 0.000 1.223 25 L HN 0.462 nan 8.230 nan 0.000 0.421 26 V N 4.788 124.677 119.914 -0.041 0.000 2.588 26 V HA 0.552 4.672 4.120 0.000 0.000 0.304 26 V C -0.328 175.592 176.094 -0.290 0.000 1.042 26 V CA -0.877 61.329 62.300 -0.157 0.000 0.877 26 V CB 1.717 33.489 31.823 -0.085 0.000 0.996 26 V HN 0.678 nan 8.190 nan 0.000 0.425 27 K N 4.442 124.481 120.400 -0.601 0.000 2.207 27 K HA 0.799 5.119 4.320 0.000 0.000 0.255 27 K C -1.267 175.144 176.600 -0.314 0.000 0.941 27 K CA -0.654 55.340 56.287 -0.487 0.000 0.825 27 K CB 2.379 34.447 32.500 -0.720 0.000 1.119 27 K HN 0.483 nan 8.250 nan 0.000 0.430 28 L N 1.699 122.843 121.223 -0.131 0.000 2.286 28 L HA 0.545 4.885 4.340 0.000 0.000 0.265 28 L C 0.421 177.294 176.870 0.004 0.000 1.012 28 L CA -1.494 53.316 54.840 -0.051 0.000 0.818 28 L CB 1.030 43.085 42.059 -0.006 0.000 1.337 28 L HN 0.398 nan 8.230 nan 0.000 0.438 29 R N 0.678 121.189 120.500 0.018 0.000 2.817 29 R HA -0.034 4.306 4.340 0.000 0.000 0.264 29 R C -0.329 176.033 176.300 0.104 0.000 1.009 29 R CA 0.296 56.418 56.100 0.038 0.000 1.133 29 R CB -0.333 29.985 30.300 0.031 0.000 1.013 29 R HN 0.693 nan 8.270 nan 0.000 0.453 30 D N -0.215 120.219 120.400 0.056 0.000 2.907 30 D HA -0.158 4.482 4.640 0.000 0.000 0.226 30 D C -0.676 175.549 176.300 -0.125 0.000 1.141 30 D CA 1.291 55.308 54.000 0.028 0.000 0.779 30 D CB -1.313 39.568 40.800 0.135 0.000 1.095 30 D HN 0.591 nan 8.370 nan 0.000 0.430 31 S N -1.226 114.413 115.700 -0.102 0.000 3.698 31 S HA -0.259 4.211 4.470 0.000 0.000 0.338 31 S C 0.177 174.607 174.600 -0.283 0.000 1.089 31 S CA 0.667 58.767 58.200 -0.166 0.000 0.991 31 S CB -1.172 61.931 63.200 -0.162 0.000 0.909 31 S HN 0.545 nan 8.310 nan 0.000 0.485 32 H N 1.237 120.269 119.070 -0.064 0.000 2.502 32 H HA 0.509 5.065 4.556 0.000 0.000 0.327 32 H C 0.392 175.668 175.328 -0.086 0.000 1.099 32 H CA -0.139 55.868 56.048 -0.069 0.000 1.323 32 H CB 1.036 30.756 29.762 -0.069 0.000 1.450 32 H HN 0.480 nan 8.280 nan 0.000 0.502 33 E N 3.715 123.931 120.200 0.027 0.000 2.216 33 E HA 0.396 4.746 4.350 0.000 0.000 0.260 33 E C -1.174 175.437 176.600 0.019 0.000 0.880 33 E CA -0.490 55.906 56.400 -0.007 0.000 0.765 33 E CB 0.964 30.663 29.700 -0.002 0.000 1.174 33 E HN 0.470 nan 8.360 nan 0.000 0.417 34 I N 3.104 123.673 120.570 -0.001 0.000 2.785 34 I HA 0.529 4.699 4.170 0.000 0.000 0.302 34 I C -0.239 175.886 176.117 0.014 0.000 1.069 34 I CA -0.801 60.507 61.300 0.015 0.000 1.045 34 I CB 2.164 40.166 38.000 0.003 0.000 1.236 34 I HN 0.355 nan 8.210 nan 0.000 0.429 35 R N 2.335 122.852 120.500 0.028 0.000 2.744 35 R HA 0.866 5.206 4.340 0.000 0.000 0.279 35 R C -0.768 175.549 176.300 0.029 0.000 0.977 35 R CA -0.964 55.154 56.100 0.030 0.000 0.906 35 R CB 2.437 32.759 30.300 0.037 0.000 1.197 35 R HN 0.893 nan 8.270 nan 0.000 0.463 36 G N 1.581 110.397 108.800 0.028 0.000 2.466 36 G HA2 0.268 4.228 3.960 0.000 0.000 0.291 36 G HA3 0.268 4.228 3.960 0.000 0.000 0.291 36 G C -1.196 173.722 174.900 0.029 0.000 1.460 36 G CA -0.919 44.197 45.100 0.027 0.000 0.791 36 G HN 0.398 nan 8.290 nan 0.000 0.505 37 I N 0.997 121.584 120.570 0.029 0.000 2.452 37 I HA 0.148 4.318 4.170 0.000 0.000 0.287 37 I C 0.203 176.344 176.117 0.041 0.000 1.079 37 I CA -0.396 60.923 61.300 0.032 0.000 1.387 37 I CB 1.222 39.239 38.000 0.029 0.000 1.404 37 I HN 0.319 nan 8.210 nan 0.000 0.522 38 L N 8.729 129.981 121.223 0.048 0.000 2.433 38 L HA 0.148 4.488 4.340 0.000 0.000 0.275 38 L C 1.140 178.061 176.870 0.085 0.000 1.128 38 L CA 0.542 55.425 54.840 0.071 0.000 0.875 38 L CB 0.068 42.170 42.059 0.072 0.000 1.171 38 L HN 0.480 nan 8.230 nan 0.000 0.463 39 R N 2.200 122.750 120.500 0.083 0.000 2.175 39 R HA 0.308 4.648 4.340 0.000 0.000 0.202 39 R C 0.242 176.591 176.300 0.082 0.000 1.018 39 R CA 0.839 56.980 56.100 0.069 0.000 1.029 39 R CB -0.233 30.093 30.300 0.043 0.000 0.959 39 R HN 0.786 nan 8.270 nan 0.000 0.480 40 S N -0.837 114.932 115.700 0.115 0.000 2.615 40 S HA 0.637 5.107 4.470 0.000 0.000 0.268 40 S C -1.130 173.586 174.600 0.193 0.000 1.146 40 S CA -1.016 57.235 58.200 0.085 0.000 0.818 40 S CB 1.216 64.395 63.200 -0.035 0.000 1.111 40 S HN 0.124 nan 8.310 nan 0.000 0.465 41 F N -0.518 119.443 119.950 0.019 0.000 2.741 41 F HA 0.904 5.431 4.527 0.000 0.000 0.313 41 F C -1.288 174.531 175.800 0.031 0.000 1.153 41 F CA -0.637 57.379 58.000 0.025 0.000 0.931 41 F CB 0.393 39.407 39.000 0.023 0.000 1.335 41 F HN 0.837 nan 8.300 nan 0.000 0.460 42 D N -1.021 119.469 120.400 0.150 0.000 2.781 42 D HA 0.249 4.889 4.640 0.000 0.000 0.295 42 D C -0.060 176.342 176.300 0.170 0.000 1.143 42 D CA -0.533 53.496 54.000 0.049 0.000 1.076 42 D CB 0.787 41.641 40.800 0.089 0.000 1.444 42 D HN 0.669 nan 8.370 nan 0.000 0.567 43 Q N -1.498 118.322 119.800 0.033 0.000 2.437 43 Q HA -0.061 4.279 4.340 0.000 0.000 0.210 43 Q C 0.422 176.319 176.000 -0.172 0.000 0.972 43 Q CA 1.052 56.809 55.803 -0.076 0.000 0.903 43 Q CB -0.276 28.349 28.738 -0.188 0.000 0.967 43 Q HN 0.514 nan 8.270 nan 0.000 0.486 44 H N -1.653 117.458 119.070 0.069 0.000 2.551 44 H HA 0.136 4.692 4.556 0.000 0.000 0.271 44 H C 0.496 175.860 175.328 0.061 0.000 0.984 44 H CA 0.147 56.226 56.048 0.051 0.000 1.164 44 H CB 0.756 30.538 29.762 0.033 0.000 1.437 44 H HN -0.100 nan 8.280 nan 0.000 0.550 45 V N -0.298 119.728 119.914 0.186 0.000 4.294 45 V HA -0.310 3.810 4.120 0.000 0.000 0.246 45 V C 0.089 176.270 176.094 0.144 0.000 0.416 45 V CA 0.508 62.901 62.300 0.154 0.000 0.887 45 V CB -2.254 29.622 31.823 0.087 0.000 0.922 45 V HN 0.585 nan 8.190 nan 0.000 1.323 46 N N 1.012 119.810 118.700 0.164 0.000 2.482 46 N HA 0.655 5.395 4.740 0.000 0.000 0.260 46 N C -0.221 175.368 175.510 0.133 0.000 1.236 46 N CA 0.195 53.310 53.050 0.109 0.000 0.938 46 N CB 1.363 39.900 38.487 0.083 0.000 1.128 46 N HN 0.558 nan 8.380 nan 0.000 0.448 47 L N 1.020 122.300 121.223 0.094 0.000 2.371 47 L HA 0.526 4.866 4.340 0.000 0.000 0.262 47 L C -0.852 176.061 176.870 0.071 0.000 1.006 47 L CA -1.068 53.838 54.840 0.110 0.000 0.818 47 L CB 1.921 44.030 42.059 0.083 0.000 1.354 47 L HN 0.218 nan 8.230 nan 0.000 0.415 48 L N 3.059 124.329 121.223 0.079 0.000 2.325 48 L HA 0.693 5.033 4.340 0.000 0.000 0.281 48 L C -1.274 175.628 176.870 0.053 0.000 1.004 48 L CA -0.063 54.808 54.840 0.051 0.000 0.823 48 L CB 1.357 43.441 42.059 0.040 0.000 1.236 48 L HN 0.426 nan 8.230 nan 0.000 0.415 49 L N 4.105 125.350 121.223 0.037 0.000 2.381 49 L HA 0.917 5.257 4.340 0.000 0.000 0.268 49 L C 0.170 177.057 176.870 0.027 0.000 0.997 49 L CA -0.639 54.222 54.840 0.035 0.000 0.818 49 L CB 1.757 43.833 42.059 0.029 0.000 1.310 49 L HN 0.650 nan 8.230 nan 0.000 0.416 50 E N -0.118 120.099 120.200 0.027 0.000 2.221 50 E HA 0.417 4.767 4.350 0.000 0.000 0.268 50 E C -0.202 176.411 176.600 0.022 0.000 0.933 50 E CA -0.619 55.795 56.400 0.023 0.000 0.809 50 E CB 1.061 30.774 29.700 0.022 0.000 1.190 50 E HN 0.781 nan 8.360 nan 0.000 0.406 51 D N -1.142 119.270 120.400 0.020 0.000 2.751 51 D HA -0.147 4.493 4.640 0.000 0.000 0.233 51 D C 0.425 176.739 176.300 0.024 0.000 1.149 51 D CA 1.171 55.183 54.000 0.020 0.000 0.682 51 D CB -1.625 39.186 40.800 0.019 0.000 1.068 51 D HN 1.049 nan 8.370 nan 0.000 0.429 52 A N 0.645 123.480 122.820 0.025 0.000 2.346 52 A HA 0.513 4.833 4.320 0.000 0.000 0.252 52 A C 0.746 178.353 177.584 0.038 0.000 1.089 52 A CA 0.170 52.224 52.037 0.029 0.000 0.797 52 A CB 0.762 19.776 19.000 0.024 0.000 1.047 52 A HN 0.299 nan 8.150 nan 0.000 0.494 53 E N 0.131 120.358 120.200 0.046 0.000 2.390 53 E HA 0.481 4.831 4.350 0.000 0.000 0.280 53 E C -1.602 175.047 176.600 0.081 0.000 0.992 53 E CA -0.786 55.656 56.400 0.069 0.000 0.790 53 E CB 1.139 30.877 29.700 0.064 0.000 1.248 53 E HN 0.612 nan 8.360 nan 0.000 0.447 54 E N 1.366 121.640 120.200 0.124 0.000 2.204 54 E HA 0.417 4.768 4.350 0.000 0.000 0.276 54 E C -0.787 175.919 176.600 0.177 0.000 0.974 54 E CA -0.995 55.474 56.400 0.115 0.000 0.815 54 E CB 1.659 31.400 29.700 0.070 0.000 1.119 54 E HN 0.313 nan 8.360 nan 0.000 0.393 55 I N 3.428 124.069 120.570 0.119 0.000 2.330 55 I HA 0.253 4.423 4.170 0.000 0.000 0.286 55 I C -0.567 175.609 176.117 0.098 0.000 1.025 55 I CA 0.053 61.431 61.300 0.129 0.000 1.197 55 I CB 0.494 38.539 38.000 0.076 0.000 1.358 55 I HN 0.338 nan 8.210 nan 0.000 0.467 56 I N 5.223 125.887 120.570 0.156 0.000 2.389 56 I HA 0.304 4.474 4.170 0.000 0.000 0.288 56 I C -0.266 175.922 176.117 0.119 0.000 0.999 56 I CA -0.655 60.678 61.300 0.055 0.000 1.129 56 I CB 1.358 39.273 38.000 -0.142 0.000 1.288 56 I HN 0.486 nan 8.210 nan 0.000 0.444 57 D N 5.432 125.863 120.400 0.051 0.000 2.708 57 D HA -0.202 4.438 4.640 0.000 0.000 0.236 57 D C 1.213 177.554 176.300 0.068 0.000 1.146 57 D CA 1.521 55.553 54.000 0.052 0.000 0.662 57 D CB -0.765 40.069 40.800 0.056 0.000 1.059 57 D HN 1.174 nan 8.370 nan 0.000 0.428 58 G N -0.369 108.470 108.800 0.065 0.000 2.245 58 G HA2 -0.375 3.585 3.960 0.000 0.000 0.264 58 G HA3 -0.375 3.585 3.960 0.000 0.000 0.264 58 G C 0.234 175.171 174.900 0.060 0.000 0.985 58 G CA 0.596 45.728 45.100 0.054 0.000 0.625 58 G HN 0.574 nan 8.290 nan 0.000 0.536 59 N N -0.519 118.244 118.700 0.105 0.000 2.492 59 N HA 0.534 5.274 4.740 0.000 0.000 0.289 59 N C -0.427 175.133 175.510 0.082 0.000 1.133 59 N CA -0.655 52.425 53.050 0.050 0.000 0.961 59 N CB 2.200 40.708 38.487 0.035 0.000 1.186 59 N HN 0.042 nan 8.380 nan 0.000 0.493 60 V N 2.345 122.209 119.914 -0.083 0.000 2.472 60 V HA 0.264 4.385 4.120 0.000 0.000 0.290 60 V C -1.097 174.886 176.094 -0.186 0.000 1.037 60 V CA -0.373 61.918 62.300 -0.015 0.000 0.908 60 V CB 0.340 32.149 31.823 -0.023 0.000 0.985 60 V HN 0.559 nan 8.190 nan 0.000 0.454 61 Y N 3.334 123.641 120.300 0.011 0.000 2.363 61 Y HA 0.433 4.983 4.550 0.000 0.000 0.325 61 Y C 0.476 176.382 175.900 0.010 0.000 0.984 61 Y CA -1.032 57.075 58.100 0.011 0.000 1.248 61 Y CB 1.264 39.732 38.460 0.013 0.000 1.116 61 Y HN 0.482 nan 8.280 nan 0.000 0.470 62 K N 3.251 123.706 120.400 0.091 0.000 2.350 62 K HA 0.264 4.584 4.320 0.000 0.000 0.279 62 K C 0.446 177.090 176.600 0.074 0.000 1.027 62 K CA -0.397 55.929 56.287 0.065 0.000 0.969 62 K CB 1.139 33.656 32.500 0.028 0.000 0.954 62 K HN 0.598 nan 8.250 nan 0.000 0.474 63 R N 1.297 121.832 120.500 0.058 0.000 2.342 63 R HA 0.166 4.506 4.340 0.000 0.000 0.204 63 R C 1.105 177.423 176.300 0.030 0.000 0.882 63 R CA 0.636 56.763 56.100 0.046 0.000 1.041 63 R CB 0.334 30.658 30.300 0.040 0.000 1.188 63 R HN 1.044 nan 8.270 nan 0.000 0.598 64 G N 0.607 109.423 108.800 0.027 0.000 2.603 64 G HA2 -0.284 3.676 3.960 0.000 0.000 0.245 64 G HA3 -0.284 3.676 3.960 0.000 0.000 0.245 64 G C -0.432 174.478 174.900 0.018 0.000 1.195 64 G CA -0.017 45.095 45.100 0.020 0.000 0.953 64 G HN 0.172 nan 8.290 nan 0.000 0.566 65 T N 1.890 116.452 114.554 0.014 0.000 2.884 65 T HA 0.549 4.899 4.350 0.000 0.000 0.298 65 T C 0.301 175.006 174.700 0.009 0.000 0.998 65 T CA 0.906 63.013 62.100 0.012 0.000 1.124 65 T CB 1.026 69.900 68.868 0.009 0.000 0.931 65 T HN 0.670 nan 8.240 nan 0.000 0.531 66 M N 3.755 123.361 119.600 0.010 0.000 2.324 66 M HA 0.513 4.994 4.480 0.000 0.000 0.288 66 M C -1.317 174.985 176.300 0.004 0.000 1.097 66 M CA -0.924 54.378 55.300 0.003 0.000 0.928 66 M CB 1.822 34.423 32.600 0.002 0.000 1.648 66 M HN 0.498 nan 8.290 nan 0.000 0.460 67 V N 6.186 126.098 119.914 -0.003 0.000 2.427 67 V HA 0.754 4.874 4.120 0.000 0.000 0.286 67 V C -1.494 174.593 176.094 -0.010 0.000 1.034 67 V CA -0.172 62.128 62.300 -0.001 0.000 0.893 67 V CB 1.734 33.553 31.823 -0.005 0.000 0.982 67 V HN 0.686 nan 8.190 nan 0.000 0.452 68 V N 7.455 127.367 119.914 -0.003 0.000 2.487 68 V HA 0.557 4.677 4.120 0.000 0.000 0.298 68 V C 0.213 176.304 176.094 -0.005 0.000 1.028 68 V CA -0.805 61.487 62.300 -0.014 0.000 0.860 68 V CB 1.820 33.636 31.823 -0.011 0.000 0.991 68 V HN 0.945 nan 8.190 nan 0.000 0.427 69 R N 2.715 123.203 120.500 -0.020 0.000 2.347 69 R HA 0.259 4.599 4.340 0.000 0.000 0.304 69 R C 1.492 177.794 176.300 0.004 0.000 1.072 69 R CA 0.347 56.440 56.100 -0.012 0.000 0.980 69 R CB 0.915 31.199 30.300 -0.027 0.000 0.986 69 R HN 0.973 nan 8.270 nan 0.000 0.448 70 G N 2.259 111.079 108.800 0.033 0.000 2.448 70 G HA2 -0.318 3.642 3.960 0.000 0.000 0.219 70 G HA3 -0.318 3.642 3.960 0.000 0.000 0.219 70 G C 1.147 176.069 174.900 0.038 0.000 1.127 70 G CA 0.625 45.755 45.100 0.051 0.000 0.766 70 G HN 0.812 nan 8.290 nan 0.000 0.552 71 E N 0.914 121.131 120.200 0.028 0.000 2.171 71 E HA -0.173 4.177 4.350 0.000 0.000 0.197 71 E C 1.535 178.141 176.600 0.010 0.000 0.997 71 E CA 1.317 57.730 56.400 0.021 0.000 0.810 71 E CB -0.122 29.583 29.700 0.008 0.000 0.738 71 E HN 0.419 nan 8.360 nan 0.000 0.467 72 N N 0.298 118.996 118.700 -0.003 0.000 2.230 72 N HA 0.055 4.795 4.740 0.000 0.000 0.202 72 N C -0.586 174.913 175.510 -0.017 0.000 1.119 72 N CA 0.033 53.077 53.050 -0.009 0.000 0.851 72 N CB 1.137 39.611 38.487 -0.021 0.000 0.990 72 N HN -0.020 nan 8.380 nan 0.000 0.497 73 V N 1.998 121.904 119.914 -0.014 0.000 2.585 73 V HA 0.044 4.164 4.120 0.000 0.000 0.296 73 V C 1.700 177.780 176.094 -0.023 0.000 1.035 73 V CA 0.163 62.444 62.300 -0.032 0.000 1.084 73 V CB 1.221 33.036 31.823 -0.014 0.000 0.953 73 V HN 0.131 nan 8.190 nan 0.000 0.483 74 L N 4.777 125.956 121.223 -0.073 0.000 2.185 74 L HA 0.306 4.646 4.340 0.000 0.000 0.198 74 L C 0.377 177.305 176.870 0.096 0.000 1.079 74 L CA 0.964 55.794 54.840 -0.017 0.000 0.780 74 L CB 0.109 42.117 42.059 -0.084 0.000 0.955 74 L HN 0.741 nan 8.230 nan 0.000 0.462 75 F N -1.631 118.321 119.950 0.003 0.000 2.713 75 F HA 0.695 5.222 4.527 0.000 0.000 0.311 75 F C -1.300 174.494 175.800 -0.010 0.000 1.141 75 F CA -1.711 56.285 58.000 -0.006 0.000 0.939 75 F CB 1.018 40.014 39.000 -0.007 0.000 1.325 75 F HN -0.270 nan 8.300 nan 0.000 0.453 76 I N 2.122 122.905 120.570 0.354 0.000 2.569 76 I HA 0.604 4.774 4.170 0.000 0.000 0.290 76 I C -1.159 175.094 176.117 0.227 0.000 1.088 76 I CA -0.757 60.674 61.300 0.218 0.000 1.047 76 I CB 2.507 40.538 38.000 0.051 0.000 1.237 76 I HN 0.838 nan 8.210 nan 0.000 0.421 77 S N 5.962 121.791 115.700 0.216 0.000 2.677 77 S HA 0.569 5.039 4.470 0.000 0.000 0.283 77 S C -2.959 171.684 174.600 0.072 0.000 1.159 77 S CA -1.487 56.778 58.200 0.109 0.000 1.001 77 S CB 1.997 65.239 63.200 0.071 0.000 1.032 77 S HN 0.270 nan 8.310 nan 0.000 0.487 78 P HA 0.077 nan 4.420 nan 0.000 0.264 78 P C -0.226 177.089 177.300 0.025 0.000 1.193 78 P CA -0.147 62.965 63.100 0.021 0.000 0.763 78 P CB 0.496 32.199 31.700 0.004 0.000 0.810 79 V N 7.263 127.194 119.914 0.029 0.000 2.421 79 V HA 0.005 4.125 4.120 0.000 0.000 0.271 79 V C -0.922 175.182 176.094 0.017 0.000 1.031 79 V CA -0.668 61.649 62.300 0.028 0.000 1.032 79 V CB -0.039 31.803 31.823 0.031 0.000 1.009 79 V HN 0.546 nan 8.190 nan 0.000 0.477 80 P HA -0.099 nan 4.420 nan 0.000 0.221 80 P C 0.726 178.030 177.300 0.007 0.000 1.140 80 P CA 1.665 64.769 63.100 0.006 0.000 0.797 80 P CB -0.006 31.696 31.700 0.003 0.000 0.756 81 G N 0.000 108.806 108.800 0.010 0.000 5.446 81 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 81 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 81 G CA 0.000 45.106 45.100 0.010 0.000 0.502 81 G HN 0.000 nan 8.290 nan 0.000 0.925