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 1utf_1_G DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG 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 5 T HA 0.000 nan 4.350 nan 0.000 0.000 5 T C 0.000 174.726 174.700 0.044 0.000 0.000 5 T CA 0.000 62.120 62.100 0.034 0.000 0.000 5 T CB 0.000 68.880 68.868 0.020 0.000 0.000 6 N N 1.438 120.170 118.700 0.053 0.000 2.458 6 N HA 0.354 5.094 4.740 0.000 0.000 0.274 6 N C -0.333 175.232 175.510 0.092 0.000 1.242 6 N CA -0.110 52.982 53.050 0.070 0.000 0.904 6 N CB 0.823 39.343 38.487 0.054 0.000 1.206 6 N HN 0.442 nan 8.380 nan 0.000 0.510 7 S N -0.012 115.753 115.700 0.109 0.000 2.614 7 S HA 0.120 4.590 4.470 0.000 0.000 0.265 7 S C 0.156 174.869 174.600 0.187 0.000 1.303 7 S CA -0.424 57.860 58.200 0.139 0.000 1.000 7 S CB 1.038 64.336 63.200 0.164 0.000 0.935 7 S HN 0.270 nan 8.310 nan 0.000 0.551 8 D N 0.822 121.336 120.400 0.190 0.000 2.406 8 D HA 0.218 4.858 4.640 0.000 0.000 0.234 8 D C -0.350 176.060 176.300 0.183 0.000 1.196 8 D CA 0.872 54.958 54.000 0.143 0.000 0.881 8 D CB 0.306 41.201 40.800 0.158 0.000 1.205 8 D HN 0.389 nan 8.370 nan 0.000 0.453 9 F N -1.217 118.729 119.950 -0.006 0.000 2.629 9 F HA 0.591 5.118 4.527 0.000 0.000 0.316 9 F C -0.809 174.919 175.800 -0.120 0.000 1.081 9 F CA -1.197 56.738 58.000 -0.109 0.000 0.954 9 F CB 0.863 39.815 39.000 -0.081 0.000 1.337 9 F HN 0.095 nan 8.300 nan 0.000 0.474 10 V N -0.188 119.729 119.914 0.005 0.000 2.864 10 V HA 0.882 5.003 4.120 0.000 0.000 0.314 10 V C -1.212 174.946 176.094 0.106 0.000 1.073 10 V CA -1.073 61.194 62.300 -0.055 0.000 0.956 10 V CB 1.340 33.090 31.823 -0.121 0.000 1.023 10 V HN 0.860 nan 8.190 nan 0.000 0.435 11 V N 4.577 124.524 119.914 0.055 0.000 2.417 11 V HA 0.606 4.726 4.120 0.000 0.000 0.291 11 V C -0.350 175.739 176.094 -0.007 0.000 1.024 11 V CA -0.246 62.098 62.300 0.073 0.000 0.861 11 V CB 1.286 33.175 31.823 0.109 0.000 0.985 11 V HN 0.815 nan 8.190 nan 0.000 0.436 12 I N 4.652 125.227 120.570 0.009 0.000 2.478 12 I HA 0.478 4.648 4.170 0.000 0.000 0.287 12 I C -0.319 175.824 176.117 0.043 0.000 1.042 12 I CA -0.369 60.932 61.300 0.002 0.000 1.067 12 I CB 1.872 39.863 38.000 -0.016 0.000 1.233 12 I HN 0.503 nan 8.210 nan 0.000 0.431 13 K N 5.655 126.109 120.400 0.090 0.000 2.307 13 K HA 0.775 5.095 4.320 0.000 0.000 0.263 13 K C -0.478 176.173 176.600 0.084 0.000 0.973 13 K CA -0.574 55.775 56.287 0.102 0.000 0.846 13 K CB 1.507 34.105 32.500 0.162 0.000 1.100 13 K HN 0.728 nan 8.250 nan 0.000 0.438 14 A N 5.095 127.943 122.820 0.047 0.000 2.520 14 A HA 0.168 4.488 4.320 0.000 0.000 0.245 14 A C 0.597 178.204 177.584 0.037 0.000 1.072 14 A CA -0.133 51.925 52.037 0.034 0.000 0.761 14 A CB -0.077 18.932 19.000 0.015 0.000 1.004 14 A HN 0.922 nan 8.150 nan 0.000 0.499 15 L N 1.597 122.843 121.223 0.038 0.000 2.640 15 L HA 0.240 4.580 4.340 0.000 0.000 0.230 15 L C 0.839 177.718 176.870 0.016 0.000 1.123 15 L CA 0.264 55.121 54.840 0.028 0.000 0.900 15 L CB -0.512 41.569 42.059 0.038 0.000 1.146 15 L HN 0.955 nan 8.230 nan 0.000 0.484 16 E N -1.752 118.456 120.200 0.014 0.000 2.437 16 E HA 0.236 4.586 4.350 0.000 0.000 0.280 16 E C -1.542 175.061 176.600 0.005 0.000 1.044 16 E CA -0.906 55.499 56.400 0.008 0.000 0.826 16 E CB 1.265 30.970 29.700 0.008 0.000 1.358 16 E HN -0.222 nan 8.360 nan 0.000 0.459 17 D N -0.043 120.359 120.400 0.002 0.000 2.382 17 D HA 0.327 4.967 4.640 0.000 0.000 0.240 17 D C 0.946 177.244 176.300 -0.003 0.000 1.146 17 D CA 1.802 55.801 54.000 -0.001 0.000 0.897 17 D CB 0.945 41.744 40.800 -0.001 0.000 1.197 17 D HN 0.842 nan 8.370 nan 0.000 0.432 18 G N 0.220 109.016 108.800 -0.008 0.000 2.160 18 G HA2 -0.243 3.717 3.960 0.000 0.000 0.251 18 G HA3 -0.243 3.717 3.960 0.000 0.000 0.251 18 G C 0.312 175.202 174.900 -0.017 0.000 1.008 18 G CA 0.147 45.239 45.100 -0.013 0.000 0.724 18 G HN 0.457 nan 8.290 nan 0.000 0.514 19 V N 1.095 120.999 119.914 -0.016 0.000 2.655 19 V HA 0.242 4.362 4.120 0.000 0.000 0.300 19 V C 0.535 176.604 176.094 -0.042 0.000 1.044 19 V CA -0.172 62.116 62.300 -0.021 0.000 1.095 19 V CB 1.218 33.035 31.823 -0.011 0.000 0.952 19 V HN 0.424 nan 8.190 nan 0.000 0.485 20 N N 3.238 121.903 118.700 -0.058 0.000 2.407 20 N HA 0.393 5.133 4.740 0.000 0.000 0.277 20 N C -1.074 174.365 175.510 -0.119 0.000 0.995 20 N CA -0.374 52.616 53.050 -0.100 0.000 0.903 20 N CB 2.261 40.677 38.487 -0.118 0.000 1.218 20 N HN 0.358 nan 8.380 nan 0.000 0.487 21 V N 4.339 124.174 119.914 -0.132 0.000 2.333 21 V HA 0.423 4.543 4.120 0.000 0.000 0.274 21 V C 0.358 176.324 176.094 -0.212 0.000 1.028 21 V CA -0.476 61.743 62.300 -0.134 0.000 0.851 21 V CB 0.568 32.341 31.823 -0.084 0.000 1.000 21 V HN 0.499 nan 8.190 nan 0.000 0.456 22 I N 4.026 124.427 120.570 -0.283 0.000 2.354 22 I HA 0.554 4.724 4.170 0.000 0.000 0.292 22 I C 0.912 176.801 176.117 -0.381 0.000 0.989 22 I CA -0.244 60.765 61.300 -0.486 0.000 1.188 22 I CB 1.765 39.261 38.000 -0.840 0.000 1.342 22 I HN 0.665 nan 8.210 nan 0.000 0.457 23 G N 6.778 115.331 108.800 -0.411 0.000 2.325 23 G HA2 0.596 4.556 3.960 0.000 0.000 0.298 23 G HA3 0.596 4.556 3.960 0.000 0.000 0.298 23 G C -0.903 173.814 174.900 -0.306 0.000 1.134 23 G CA -0.324 44.572 45.100 -0.341 0.000 0.876 23 G HN 0.281 nan 8.290 nan 0.000 0.452 24 L N 1.838 123.091 121.223 0.051 0.000 2.317 24 L HA 0.416 4.756 4.340 0.000 0.000 0.281 24 L C 1.102 178.177 176.870 0.342 0.000 1.024 24 L CA -0.571 54.409 54.840 0.232 0.000 0.810 24 L CB 1.895 44.096 42.059 0.237 0.000 1.240 24 L HN 0.663 nan 8.230 nan 0.000 0.427 25 T N 0.099 114.877 114.554 0.374 0.000 2.916 25 T HA 0.256 4.606 4.350 0.000 0.000 0.303 25 T C 0.323 175.137 174.700 0.190 0.000 1.025 25 T CA -0.635 61.655 62.100 0.316 0.000 1.142 25 T CB 0.490 69.501 68.868 0.238 0.000 0.947 25 T HN 0.590 nan 8.240 nan 0.000 0.544 26 R N 1.607 122.191 120.500 0.140 0.000 2.641 26 R HA 0.518 4.858 4.340 0.000 0.000 0.269 26 R C 0.720 177.048 176.300 0.047 0.000 1.074 26 R CA 0.828 56.973 56.100 0.074 0.000 1.133 26 R CB -0.301 30.018 30.300 0.032 0.000 1.029 26 R HN 1.214 nan 8.270 nan 0.000 0.488 27 G N 0.739 109.557 108.800 0.030 0.000 2.373 27 G HA2 -0.028 3.933 3.960 0.000 0.000 0.634 27 G HA3 -0.028 3.933 3.960 0.000 0.000 0.634 27 G C 0.150 175.065 174.900 0.023 0.000 1.267 27 G CA -0.135 44.977 45.100 0.019 0.000 1.008 27 G HN 0.750 nan 8.290 nan 0.000 0.497 28 A N -0.722 122.109 122.820 0.018 0.000 1.972 28 A HA 0.274 4.594 4.320 0.000 0.000 0.219 28 A C 1.109 178.708 177.584 0.024 0.000 1.169 28 A CA 2.595 54.643 52.037 0.017 0.000 0.635 28 A CB -0.397 18.610 19.000 0.012 0.000 0.810 28 A HN 0.952 nan 8.150 nan 0.000 0.446 29 D N -0.701 119.720 120.400 0.034 0.000 2.177 29 D HA 0.463 5.103 4.640 0.000 0.000 0.247 29 D C -0.901 175.436 176.300 0.062 0.000 1.063 29 D CA 0.183 54.208 54.000 0.041 0.000 0.867 29 D CB 0.993 41.819 40.800 0.043 0.000 1.168 29 D HN -0.010 nan 8.370 nan 0.000 0.445 30 T N 4.377 118.965 114.554 0.057 0.000 2.893 30 T HA 0.474 4.825 4.350 0.000 0.000 0.324 30 T C -0.163 174.582 174.700 0.076 0.000 1.082 30 T CA -0.800 61.349 62.100 0.082 0.000 0.983 30 T CB 0.337 69.246 68.868 0.069 0.000 1.005 30 T HN 0.435 nan 8.240 nan 0.000 0.475 31 R N 1.099 121.678 120.500 0.131 0.000 2.855 31 R HA 0.710 5.050 4.340 0.000 0.000 0.266 31 R C -1.328 175.158 176.300 0.311 0.000 1.034 31 R CA -1.014 55.155 56.100 0.115 0.000 0.944 31 R CB 0.915 31.268 30.300 0.089 0.000 1.219 31 R HN 0.115 nan 8.270 nan 0.000 0.474 32 F N 2.155 122.133 119.950 0.047 0.000 2.456 32 F HA 0.188 4.715 4.527 0.000 0.000 0.358 32 F C 1.229 177.066 175.800 0.062 0.000 1.095 32 F CA -0.564 57.440 58.000 0.007 0.000 1.216 32 F CB 0.872 39.859 39.000 -0.022 0.000 1.125 32 F HN 0.847 nan 8.300 nan 0.000 0.549 33 H N -0.714 118.487 119.070 0.219 0.000 3.058 33 H HA 0.254 4.810 4.556 0.000 0.000 0.258 33 H C -0.509 174.917 175.328 0.163 0.000 1.015 33 H CA 0.076 56.219 56.048 0.159 0.000 1.210 33 H CB 0.308 30.148 29.762 0.129 0.000 1.481 33 H HN 0.532 nan 8.280 nan 0.000 0.492 34 H N -0.183 118.680 119.070 -0.345 0.000 3.086 34 H HA 0.512 5.068 4.556 0.000 0.000 0.353 34 H C -1.649 173.507 175.328 -0.287 0.000 1.134 34 H CA -0.751 55.173 56.048 -0.206 0.000 1.248 34 H CB 2.110 31.800 29.762 -0.120 0.000 1.878 34 H HN 0.169 nan 8.280 nan 0.000 0.527 35 S N 3.437 118.652 115.700 -0.808 0.000 2.566 35 S HA 0.273 4.744 4.470 0.000 0.000 0.324 35 S C -0.853 173.286 174.600 -0.768 0.000 1.081 35 S CA -0.670 57.138 58.200 -0.653 0.000 1.105 35 S CB 0.560 63.519 63.200 -0.401 0.000 0.981 35 S HN 0.634 nan 8.310 nan 0.000 0.464 36 E N 3.643 123.565 120.200 -0.463 0.000 2.152 36 E HA 0.229 4.579 4.350 0.000 0.000 0.285 36 E C -0.362 176.165 176.600 -0.121 0.000 1.043 36 E CA -0.264 56.034 56.400 -0.170 0.000 0.839 36 E CB 0.599 30.333 29.700 0.056 0.000 1.069 36 E HN 0.524 nan 8.360 nan 0.000 0.399 37 K N 5.184 125.530 120.400 -0.090 0.000 2.258 37 K HA 0.273 4.594 4.320 0.000 0.000 0.284 37 K C -0.897 175.685 176.600 -0.029 0.000 1.051 37 K CA -0.393 55.858 56.287 -0.060 0.000 0.923 37 K CB 0.439 32.909 32.500 -0.050 0.000 1.046 37 K HN 0.561 nan 8.250 nan 0.000 0.474 38 L N 4.157 125.365 121.223 -0.025 0.000 2.333 38 L HA 0.332 4.672 4.340 0.000 0.000 0.280 38 L C -0.320 176.545 176.870 -0.007 0.000 1.004 38 L CA -1.028 53.805 54.840 -0.011 0.000 0.820 38 L CB 1.748 43.803 42.059 -0.008 0.000 1.247 38 L HN 0.700 nan 8.230 nan 0.000 0.416 39 D N 1.891 122.289 120.400 -0.003 0.000 2.432 39 D HA 0.153 4.793 4.640 0.000 0.000 0.258 39 D C -0.068 176.233 176.300 0.002 0.000 1.146 39 D CA -0.540 53.459 54.000 -0.002 0.000 1.015 39 D CB 1.205 42.003 40.800 -0.002 0.000 1.107 39 D HN 0.266 nan 8.370 nan 0.000 0.529 40 K N -0.096 120.305 120.400 0.003 0.000 2.491 40 K HA 0.150 4.470 4.320 0.000 0.000 0.279 40 K C 0.926 177.529 176.600 0.005 0.000 1.026 40 K CA 0.982 57.272 56.287 0.005 0.000 1.070 40 K CB -0.112 32.389 32.500 0.003 0.000 0.887 40 K HN 0.605 nan 8.250 nan 0.000 0.481 41 G N 2.967 111.773 108.800 0.010 0.000 2.268 41 G HA2 -0.269 3.691 3.960 0.000 0.000 0.240 41 G HA3 -0.269 3.691 3.960 0.000 0.000 0.240 41 G C -0.213 174.694 174.900 0.013 0.000 1.010 41 G CA 0.116 45.222 45.100 0.009 0.000 0.618 41 G HN 0.688 nan 8.290 nan 0.000 0.516 42 E N 0.154 120.361 120.200 0.011 0.000 2.415 42 E HA 0.420 4.770 4.350 0.000 0.000 0.262 42 E C -0.188 176.423 176.600 0.019 0.000 1.038 42 E CA 0.220 56.626 56.400 0.011 0.000 0.921 42 E CB 1.623 31.326 29.700 0.006 0.000 0.950 42 E HN 0.191 nan 8.360 nan 0.000 0.438 43 V N 3.707 123.631 119.914 0.017 0.000 2.588 43 V HA 0.300 4.420 4.120 0.000 0.000 0.304 43 V C -0.771 175.329 176.094 0.010 0.000 1.042 43 V CA -0.821 61.493 62.300 0.024 0.000 0.877 43 V CB 1.577 33.419 31.823 0.032 0.000 0.996 43 V HN 0.418 nan 8.190 nan 0.000 0.425 44 L N 6.405 127.634 121.223 0.009 0.000 2.341 44 L HA 0.717 5.058 4.340 0.000 0.000 0.278 44 L C -0.821 176.048 176.870 -0.001 0.000 1.005 44 L CA 0.047 54.885 54.840 -0.003 0.000 0.818 44 L CB 1.517 43.572 42.059 -0.007 0.000 1.259 44 L HN 0.580 nan 8.230 nan 0.000 0.418 45 I N 5.387 125.945 120.570 -0.019 0.000 2.382 45 I HA 0.729 4.899 4.170 0.000 0.000 0.285 45 I C -0.319 175.777 176.117 -0.036 0.000 1.007 45 I CA -0.303 60.987 61.300 -0.016 0.000 1.142 45 I CB 1.619 39.559 38.000 -0.098 0.000 1.289 45 I HN 0.740 nan 8.210 nan 0.000 0.453 46 A N 6.046 128.869 122.820 0.006 0.000 2.374 46 A HA 0.670 4.990 4.320 0.000 0.000 0.305 46 A C -0.706 176.841 177.584 -0.061 0.000 1.053 46 A CA -0.632 51.377 52.037 -0.047 0.000 0.726 46 A CB 1.201 20.154 19.000 -0.079 0.000 1.229 46 A HN 0.675 nan 8.150 nan 0.000 0.431 47 Q N 0.582 120.352 119.800 -0.050 0.000 2.317 47 Q HA 0.471 4.811 4.340 0.000 0.000 0.229 47 Q C -1.126 174.747 176.000 -0.210 0.000 0.984 47 Q CA -0.277 55.500 55.803 -0.043 0.000 0.911 47 Q CB 0.897 29.669 28.738 0.057 0.000 1.217 47 Q HN 0.640 nan 8.270 nan 0.000 0.501 48 F N 1.006 121.008 119.950 0.086 0.000 2.443 48 F HA 0.198 4.725 4.527 0.000 0.000 0.353 48 F C 0.987 176.825 175.800 0.063 0.000 1.101 48 F CA 0.064 58.105 58.000 0.069 0.000 1.226 48 F CB 0.819 39.847 39.000 0.048 0.000 1.140 48 F HN 0.486 nan 8.300 nan 0.000 0.557 49 T N -1.737 112.969 114.554 0.254 0.000 2.804 49 T HA 0.276 4.626 4.350 0.000 0.000 0.290 49 T C 0.851 175.603 174.700 0.087 0.000 1.099 49 T CA -0.692 61.495 62.100 0.145 0.000 1.011 49 T CB 1.362 70.310 68.868 0.133 0.000 1.291 49 T HN 0.630 nan 8.240 nan 0.000 0.523 50 E N -0.062 120.141 120.200 0.004 0.000 2.114 50 E HA -0.305 4.045 4.350 0.000 0.000 0.199 50 E C 1.371 177.804 176.600 -0.278 0.000 1.008 50 E CA 2.068 58.372 56.400 -0.161 0.000 0.810 50 E CB -0.260 29.280 29.700 -0.267 0.000 0.739 50 E HN 0.780 nan 8.360 nan 0.000 0.456 51 H N -1.626 117.434 119.070 -0.017 0.000 2.562 51 H HA 0.205 4.761 4.556 0.000 0.000 0.267 51 H C -0.244 175.086 175.328 0.004 0.000 0.959 51 H CA 0.922 56.909 56.048 -0.101 0.000 1.204 51 H CB 0.901 30.490 29.762 -0.290 0.000 1.430 51 H HN -0.090 nan 8.280 nan 0.000 0.545 52 T N -0.085 114.610 114.554 0.235 0.000 2.833 52 T HA 0.200 4.550 4.350 0.000 0.000 0.297 52 T C 0.463 175.391 174.700 0.381 0.000 1.015 52 T CA -0.443 61.877 62.100 0.365 0.000 0.963 52 T CB 1.278 70.368 68.868 0.371 0.000 0.955 52 T HN 0.291 nan 8.240 nan 0.000 0.449 53 S N 1.066 116.955 115.700 0.315 0.000 2.603 53 S HA 0.655 5.125 4.470 0.000 0.000 0.232 53 S C 0.471 175.189 174.600 0.197 0.000 1.016 53 S CA -0.341 57.985 58.200 0.210 0.000 0.976 53 S CB 0.519 63.756 63.200 0.062 0.000 0.921 53 S HN 0.836 nan 8.310 nan 0.000 0.516 54 A N 0.799 123.835 122.820 0.359 0.000 2.574 54 A HA 0.796 5.117 4.320 0.000 0.000 0.297 54 A C -1.429 176.336 177.584 0.302 0.000 1.062 54 A CA -0.702 51.541 52.037 0.343 0.000 0.686 54 A CB 1.097 20.206 19.000 0.182 0.000 1.285 54 A HN 0.375 nan 8.150 nan 0.000 0.403 55 I N 1.222 121.944 120.570 0.253 0.000 2.466 55 I HA 0.443 4.613 4.170 0.000 0.000 0.289 55 I C -0.239 175.904 176.117 0.043 0.000 1.026 55 I CA -0.393 60.953 61.300 0.077 0.000 1.078 55 I CB 2.283 40.267 38.000 -0.026 0.000 1.249 55 I HN 0.681 nan 8.210 nan 0.000 0.429 56 K N 5.515 125.899 120.400 -0.026 0.000 2.292 56 K HA 0.730 5.050 4.320 0.000 0.000 0.257 56 K C -1.528 175.034 176.600 -0.063 0.000 0.940 56 K CA -0.570 55.707 56.287 -0.018 0.000 0.811 56 K CB 1.893 34.400 32.500 0.012 0.000 1.120 56 K HN 0.375 nan 8.250 nan 0.000 0.428 57 V N 4.819 124.715 119.914 -0.031 0.000 2.417 57 V HA 0.480 4.600 4.120 0.000 0.000 0.291 57 V C -0.251 175.831 176.094 -0.020 0.000 1.024 57 V CA -0.838 61.438 62.300 -0.039 0.000 0.861 57 V CB 1.402 33.207 31.823 -0.029 0.000 0.985 57 V HN 0.745 nan 8.190 nan 0.000 0.436 58 R N 2.943 123.426 120.500 -0.029 0.000 2.494 58 R HA 0.738 5.078 4.340 0.000 0.000 0.305 58 R C 0.324 176.618 176.300 -0.010 0.000 0.959 58 R CA 0.063 56.157 56.100 -0.010 0.000 0.864 58 R CB 1.962 32.257 30.300 -0.009 0.000 1.159 58 R HN 1.125 nan 8.270 nan 0.000 0.446 59 G N 2.062 110.863 108.800 0.001 0.000 2.655 59 G HA2 -0.210 3.750 3.960 0.000 0.000 0.680 59 G HA3 -0.210 3.750 3.960 0.000 0.000 0.680 59 G C -1.084 173.822 174.900 0.010 0.000 1.302 59 G CA -0.879 44.223 45.100 0.004 0.000 0.872 59 G HN 0.496 nan 8.290 nan 0.000 0.540 60 K N 0.430 120.839 120.400 0.015 0.000 2.310 60 K HA 0.605 4.925 4.320 0.000 0.000 0.290 60 K C 0.273 176.894 176.600 0.036 0.000 1.077 60 K CA 0.425 56.727 56.287 0.025 0.000 0.922 60 K CB 0.217 32.731 32.500 0.024 0.000 1.057 60 K HN 1.441 nan 8.250 nan 0.000 0.479 61 A N 4.052 126.902 122.820 0.049 0.000 2.587 61 A HA 0.359 4.679 4.320 0.000 0.000 0.293 61 A C -2.168 175.487 177.584 0.118 0.000 1.087 61 A CA -0.750 51.328 52.037 0.070 0.000 0.692 61 A CB 0.890 19.910 19.000 0.033 0.000 1.291 61 A HN 0.708 nan 8.150 nan 0.000 0.407 62 Y N 1.063 121.364 120.300 0.003 0.000 2.341 62 Y HA 0.770 5.320 4.550 0.000 0.000 0.337 62 Y C -0.939 174.965 175.900 0.007 0.000 1.014 62 Y CA -0.881 57.222 58.100 0.006 0.000 1.111 62 Y CB 1.075 39.538 38.460 0.006 0.000 1.194 62 Y HN 0.544 nan 8.280 nan 0.000 0.462 63 I N 6.165 126.387 120.570 -0.581 0.000 2.466 63 I HA 0.342 4.512 4.170 0.000 0.000 0.289 63 I C -1.168 174.635 176.117 -0.523 0.000 1.026 63 I CA -0.746 60.313 61.300 -0.402 0.000 1.078 63 I CB 2.095 39.977 38.000 -0.195 0.000 1.249 63 I HN 0.554 nan 8.210 nan 0.000 0.429 64 Q N 4.654 124.246 119.800 -0.346 0.000 2.333 64 Q HA 0.635 4.975 4.340 0.000 0.000 0.267 64 Q C -0.447 175.447 176.000 -0.178 0.000 1.012 64 Q CA -0.801 54.857 55.803 -0.242 0.000 0.824 64 Q CB 2.762 31.417 28.738 -0.139 0.000 1.290 64 Q HN 0.768 nan 8.270 nan 0.000 0.449 65 T N -2.261 112.189 114.554 -0.175 0.000 2.831 65 T HA 0.363 4.713 4.350 0.000 0.000 0.287 65 T C 0.713 175.257 174.700 -0.261 0.000 1.070 65 T CA -0.882 61.081 62.100 -0.229 0.000 1.010 65 T CB 1.538 70.302 68.868 -0.173 0.000 1.264 65 T HN 0.667 nan 8.240 nan 0.000 0.532 66 R N -0.502 119.764 120.500 -0.390 0.000 2.154 66 R HA -0.167 4.173 4.340 0.000 0.000 0.248 66 R C 1.314 177.443 176.300 -0.286 0.000 1.155 66 R CA 1.821 57.681 56.100 -0.400 0.000 0.979 66 R CB -0.370 29.599 30.300 -0.551 0.000 0.869 66 R HN 0.667 nan 8.270 nan 0.000 0.452 67 H N -1.683 117.351 119.070 -0.061 0.000 2.586 67 H HA 0.346 4.902 4.556 0.000 0.000 0.273 67 H C 0.880 176.185 175.328 -0.038 0.000 0.997 67 H CA 0.761 56.785 56.048 -0.041 0.000 1.177 67 H CB 0.964 30.707 29.762 -0.032 0.000 1.471 67 H HN 0.457 nan 8.280 nan 0.000 0.538 68 G N 0.180 108.994 108.800 0.024 0.000 2.293 68 G HA2 0.041 4.001 3.960 0.000 0.000 0.282 68 G HA3 0.041 4.001 3.960 0.000 0.000 0.282 68 G C -0.978 173.897 174.900 -0.041 0.000 1.299 68 G CA -0.392 44.712 45.100 0.005 0.000 1.018 68 G HN 0.354 nan 8.290 nan 0.000 0.478 69 V N -1.559 118.334 119.914 -0.036 0.000 2.881 69 V HA 0.965 5.085 4.120 0.000 0.000 0.316 69 V C 0.103 176.151 176.094 -0.075 0.000 1.070 69 V CA -0.777 61.457 62.300 -0.110 0.000 0.976 69 V CB 1.704 33.489 31.823 -0.063 0.000 1.038 69 V HN 1.674 nan 8.190 nan 0.000 0.446 70 I N 0.497 120.982 120.570 -0.141 0.000 2.882 70 I HA 0.522 4.693 4.170 0.000 0.000 0.298 70 I C -1.111 174.973 176.117 -0.055 0.000 1.462 70 I CA -0.324 60.942 61.300 -0.056 0.000 1.000 70 I CB 2.516 40.494 38.000 -0.037 0.000 1.340 70 I HN 0.910 nan 8.210 nan 0.000 0.462 71 E N 3.385 123.601 120.200 0.027 0.000 2.171 71 E HA 0.433 4.783 4.350 0.000 0.000 0.271 71 E C -0.815 175.804 176.600 0.031 0.000 0.916 71 E CA -0.630 55.805 56.400 0.057 0.000 0.774 71 E CB 1.804 31.571 29.700 0.111 0.000 1.128 71 E HN 0.578 nan 8.360 nan 0.000 0.403 72 S N 2.740 118.454 115.700 0.023 0.000 2.617 72 S HA 0.349 4.819 4.470 0.000 0.000 0.269 72 S C -0.090 174.526 174.600 0.027 0.000 1.292 72 S CA -0.727 57.485 58.200 0.020 0.000 1.010 72 S CB 1.216 64.422 63.200 0.011 0.000 0.944 72 S HN 0.459 nan 8.310 nan 0.000 0.536 73 E N -0.105 120.108 120.200 0.022 0.000 2.272 73 E HA 0.521 4.871 4.350 0.000 0.000 0.269 73 E C 0.205 176.816 176.600 0.017 0.000 0.877 73 E CA -0.944 55.469 56.400 0.021 0.000 0.755 73 E CB 1.942 31.654 29.700 0.021 0.000 1.192 73 E HN 0.805 nan 8.360 nan 0.000 0.422 74 G N 0.000 108.809 108.800 0.015 0.000 5.446 74 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 74 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 74 G CA 0.000 45.108 45.100 0.013 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925