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 1utd_1_U 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 0.000 174.727 174.700 0.046 0.000 0.000 5 T CA 0.000 62.122 62.100 0.036 0.000 0.000 5 T CB 0.000 68.881 68.868 0.022 0.000 0.000 6 N N 1.007 119.740 118.700 0.054 0.000 2.321 6 N HA 0.347 5.091 4.740 0.006 0.000 0.242 6 N C -0.102 175.465 175.510 0.094 0.000 1.141 6 N CA -0.269 52.822 53.050 0.069 0.000 0.864 6 N CB 0.462 38.981 38.487 0.053 0.000 1.100 6 N HN 0.289 nan 8.380 nan 0.000 0.510 7 S N -0.086 115.681 115.700 0.112 0.000 2.596 7 S HA 0.006 4.480 4.470 0.006 0.000 0.260 7 S C 0.066 174.783 174.600 0.196 0.000 1.336 7 S CA -0.296 57.992 58.200 0.148 0.000 0.993 7 S CB 0.809 64.118 63.200 0.181 0.000 0.923 7 S HN 0.255 nan 8.310 nan 0.000 0.567 8 D N 0.107 120.630 120.400 0.204 0.000 2.371 8 D HA 0.462 5.105 4.640 0.006 0.000 0.242 8 D C -0.476 175.945 176.300 0.202 0.000 1.218 8 D CA -0.047 54.044 54.000 0.153 0.000 0.945 8 D CB 0.441 41.277 40.800 0.060 0.000 1.137 8 D HN 0.353 nan 8.370 nan 0.000 0.464 9 F N -1.075 118.868 119.950 -0.013 0.000 2.643 9 F HA 0.584 5.116 4.527 0.007 0.000 0.314 9 F C -0.968 174.753 175.800 -0.132 0.000 1.096 9 F CA -1.244 56.680 58.000 -0.127 0.000 0.953 9 F CB 0.738 39.682 39.000 -0.093 0.000 1.345 9 F HN 0.092 nan 8.300 nan 0.000 0.468 10 V N -0.068 119.854 119.914 0.015 0.000 2.815 10 V HA 0.900 5.024 4.120 0.006 0.000 0.314 10 V C -1.167 174.999 176.094 0.121 0.000 1.064 10 V CA -1.065 61.212 62.300 -0.038 0.000 0.952 10 V CB 1.349 33.098 31.823 -0.123 0.000 1.020 10 V HN 0.857 nan 8.190 nan 0.000 0.439 11 V N 4.638 124.593 119.914 0.068 0.000 2.448 11 V HA 0.611 4.734 4.120 0.006 0.000 0.295 11 V C -0.411 175.692 176.094 0.014 0.000 1.025 11 V CA -0.257 62.094 62.300 0.084 0.000 0.859 11 V CB 1.341 33.237 31.823 0.123 0.000 0.988 11 V HN 0.828 nan 8.190 nan 0.000 0.431 12 I N 4.491 125.076 120.570 0.024 0.000 2.478 12 I HA 0.478 4.652 4.170 0.006 0.000 0.287 12 I C -0.345 175.803 176.117 0.051 0.000 1.042 12 I CA -0.383 60.928 61.300 0.018 0.000 1.067 12 I CB 1.908 39.904 38.000 -0.006 0.000 1.233 12 I HN 0.503 nan 8.210 nan 0.000 0.431 13 K N 5.589 126.047 120.400 0.096 0.000 2.339 13 K HA 0.773 5.096 4.320 0.006 0.000 0.264 13 K C -0.375 176.272 176.600 0.079 0.000 0.986 13 K CA -0.556 55.788 56.287 0.096 0.000 0.866 13 K CB 1.424 34.008 32.500 0.141 0.000 1.103 13 K HN 0.732 nan 8.250 nan 0.000 0.441 14 A N 4.929 127.775 122.820 0.043 0.000 2.520 14 A HA 0.149 4.473 4.320 0.006 0.000 0.245 14 A C 0.515 178.118 177.584 0.032 0.000 1.072 14 A CA -0.038 52.017 52.037 0.031 0.000 0.761 14 A CB -0.057 18.951 19.000 0.013 0.000 1.004 14 A HN 0.930 nan 8.150 nan 0.000 0.499 15 L N 1.434 122.677 121.223 0.032 0.000 2.667 15 L HA 0.242 4.585 4.340 0.006 0.000 0.232 15 L C 0.612 177.490 176.870 0.012 0.000 1.138 15 L CA 0.211 55.064 54.840 0.023 0.000 0.921 15 L CB -0.543 41.535 42.059 0.032 0.000 1.180 15 L HN 0.975 nan 8.230 nan 0.000 0.487 16 E N -2.468 117.738 120.200 0.011 0.000 2.429 16 E HA 0.267 4.621 4.350 0.006 0.000 0.280 16 E C -1.580 175.022 176.600 0.003 0.000 1.068 16 E CA -1.010 55.394 56.400 0.005 0.000 0.837 16 E CB 0.903 30.607 29.700 0.006 0.000 1.357 16 E HN -0.219 nan 8.360 nan 0.000 0.455 17 D N 0.048 120.449 120.400 0.000 0.000 2.399 17 D HA 0.335 4.978 4.640 0.006 0.000 0.241 17 D C 1.014 177.312 176.300 -0.004 0.000 1.133 17 D CA 1.790 55.789 54.000 -0.002 0.000 0.890 17 D CB 1.122 41.921 40.800 -0.002 0.000 1.201 17 D HN 0.878 nan 8.370 nan 0.000 0.432 18 G N 0.644 109.440 108.800 -0.008 0.000 2.143 18 G HA2 -0.257 3.707 3.960 0.006 0.000 0.249 18 G HA3 -0.257 3.707 3.960 0.006 0.000 0.249 18 G C 0.374 175.264 174.900 -0.017 0.000 0.981 18 G CA 0.058 45.151 45.100 -0.012 0.000 0.665 18 G HN 0.499 nan 8.290 nan 0.000 0.528 19 V N 1.070 120.975 119.914 -0.015 0.000 2.694 19 V HA 0.138 4.262 4.120 0.006 0.000 0.306 19 V C 0.801 176.870 176.094 -0.042 0.000 1.054 19 V CA 0.329 62.617 62.300 -0.021 0.000 1.161 19 V CB 1.014 32.830 31.823 -0.012 0.000 0.916 19 V HN 0.446 nan 8.190 nan 0.000 0.490 20 N N 3.247 121.913 118.700 -0.058 0.000 2.407 20 N HA 0.429 5.173 4.740 0.006 0.000 0.277 20 N C -1.186 174.252 175.510 -0.119 0.000 0.995 20 N CA -0.460 52.530 53.050 -0.100 0.000 0.903 20 N CB 2.168 40.590 38.487 -0.108 0.000 1.218 20 N HN 0.392 nan 8.380 nan 0.000 0.487 21 V N 4.869 124.702 119.914 -0.136 0.000 2.328 21 V HA 0.429 4.553 4.120 0.006 0.000 0.278 21 V C 0.195 176.162 176.094 -0.212 0.000 1.021 21 V CA -0.492 61.727 62.300 -0.135 0.000 0.838 21 V CB 0.897 32.669 31.823 -0.085 0.000 0.999 21 V HN 0.519 nan 8.190 nan 0.000 0.447 22 I N 4.048 124.461 120.570 -0.261 0.000 2.354 22 I HA 0.539 4.713 4.170 0.006 0.000 0.292 22 I C 0.900 176.854 176.117 -0.271 0.000 0.989 22 I CA -0.321 60.724 61.300 -0.425 0.000 1.188 22 I CB 1.743 39.314 38.000 -0.716 0.000 1.342 22 I HN 0.672 nan 8.210 nan 0.000 0.457 23 G N 6.933 115.573 108.800 -0.266 0.000 2.327 23 G HA2 0.536 4.500 3.960 0.006 0.000 0.302 23 G HA3 0.536 4.500 3.960 0.006 0.000 0.302 23 G C -0.699 174.238 174.900 0.061 0.000 1.113 23 G CA -0.359 44.688 45.100 -0.089 0.000 0.921 23 G HN 0.240 nan 8.290 nan 0.000 0.425 24 L N 2.195 123.543 121.223 0.210 0.000 2.334 24 L HA 0.385 4.728 4.340 0.006 0.000 0.277 24 L C 1.339 178.414 176.870 0.342 0.000 1.075 24 L CA -0.561 54.451 54.840 0.286 0.000 0.804 24 L CB 1.409 43.597 42.059 0.214 0.000 1.174 24 L HN 0.645 nan 8.230 nan 0.000 0.438 25 T N 0.705 115.442 114.554 0.304 0.000 2.888 25 T HA 0.230 4.584 4.350 0.006 0.000 0.301 25 T C 0.464 175.227 174.700 0.105 0.000 1.001 25 T CA -0.686 61.522 62.100 0.181 0.000 1.147 25 T CB 0.261 69.219 68.868 0.149 0.000 0.931 25 T HN 0.534 nan 8.240 nan 0.000 0.541 26 R N 1.738 122.266 120.500 0.047 0.000 2.640 26 R HA 0.444 4.788 4.340 0.006 0.000 0.270 26 R C 0.933 177.235 176.300 0.003 0.000 1.024 26 R CA 1.378 57.486 56.100 0.012 0.000 1.085 26 R CB -0.533 29.746 30.300 -0.035 0.000 0.963 26 R HN 1.202 nan 8.270 nan 0.000 0.426 27 G N 1.288 110.089 108.800 0.002 0.000 2.318 27 G HA2 -0.052 3.911 3.960 0.006 0.000 0.367 27 G HA3 -0.052 3.911 3.960 0.006 0.000 0.367 27 G C 0.201 175.106 174.900 0.009 0.000 1.260 27 G CA -0.091 45.008 45.100 -0.002 0.000 1.055 27 G HN 0.728 nan 8.290 nan 0.000 0.484 28 A N -0.694 122.131 122.820 0.007 0.000 1.940 28 A HA 0.239 4.563 4.320 0.006 0.000 0.219 28 A C 1.133 178.729 177.584 0.019 0.000 1.176 28 A CA 2.707 54.750 52.037 0.010 0.000 0.631 28 A CB -0.446 18.558 19.000 0.007 0.000 0.814 28 A HN 0.857 nan 8.150 nan 0.000 0.446 29 D N -1.028 119.388 120.400 0.027 0.000 2.175 29 D HA 0.485 5.129 4.640 0.006 0.000 0.248 29 D C -0.905 175.429 176.300 0.056 0.000 1.047 29 D CA 0.204 54.226 54.000 0.037 0.000 0.883 29 D CB 1.103 41.926 40.800 0.039 0.000 1.180 29 D HN -0.017 nan 8.370 nan 0.000 0.438 30 T N 3.913 118.504 114.554 0.061 0.000 3.155 30 T HA 0.400 4.754 4.350 0.006 0.000 0.384 30 T C -0.025 174.740 174.700 0.108 0.000 1.351 30 T CA -0.764 61.391 62.100 0.091 0.000 1.198 30 T CB 0.209 69.124 68.868 0.079 0.000 1.106 30 T HN 0.358 nan 8.240 nan 0.000 0.564 31 R N 0.558 121.147 120.500 0.147 0.000 2.950 31 R HA 0.741 5.085 4.340 0.006 0.000 0.253 31 R C -1.106 175.403 176.300 0.348 0.000 1.168 31 R CA -1.039 55.150 56.100 0.149 0.000 1.014 31 R CB 0.818 31.168 30.300 0.083 0.000 1.228 31 R HN 0.060 nan 8.270 nan 0.000 0.487 32 F N 2.024 122.017 119.950 0.073 0.000 2.456 32 F HA 0.177 4.708 4.527 0.007 0.000 0.358 32 F C 1.383 177.250 175.800 0.112 0.000 1.095 32 F CA -0.806 57.229 58.000 0.057 0.000 1.216 32 F CB 0.712 39.712 39.000 0.000 0.000 1.125 32 F HN 0.808 nan 8.300 nan 0.000 0.549 33 H N -0.365 118.849 119.070 0.240 0.000 2.729 33 H HA 0.225 4.784 4.556 0.006 0.000 0.263 33 H C -0.337 175.112 175.328 0.203 0.000 0.961 33 H CA 0.256 56.416 56.048 0.186 0.000 1.217 33 H CB 0.383 30.236 29.762 0.153 0.000 1.447 33 H HN 0.538 nan 8.280 nan 0.000 0.496 34 H N -0.154 118.581 119.070 -0.559 0.000 3.029 34 H HA 0.490 5.049 4.556 0.006 0.000 0.358 34 H C -1.604 173.533 175.328 -0.318 0.000 1.129 34 H CA -0.813 55.022 56.048 -0.354 0.000 1.230 34 H CB 2.227 31.765 29.762 -0.375 0.000 1.827 34 H HN 0.175 nan 8.280 nan 0.000 0.530 35 S N 3.244 118.429 115.700 -0.859 0.000 2.498 35 S HA 0.337 4.811 4.470 0.006 0.000 0.317 35 S C -0.916 173.174 174.600 -0.851 0.000 1.090 35 S CA -0.669 57.114 58.200 -0.694 0.000 1.089 35 S CB 0.696 63.651 63.200 -0.409 0.000 0.997 35 S HN 0.642 nan 8.310 nan 0.000 0.470 36 E N 3.554 123.468 120.200 -0.477 0.000 2.134 36 E HA 0.402 4.756 4.350 0.006 0.000 0.278 36 E C -1.132 175.393 176.600 -0.126 0.000 0.959 36 E CA -0.437 55.846 56.400 -0.194 0.000 0.783 36 E CB 0.726 30.442 29.700 0.026 0.000 1.095 36 E HN 0.421 nan 8.360 nan 0.000 0.399 37 K N 3.789 124.138 120.400 -0.086 0.000 2.211 37 K HA 0.435 4.759 4.320 0.006 0.000 0.275 37 K C -0.780 175.802 176.600 -0.029 0.000 1.024 37 K CA -0.256 55.996 56.287 -0.058 0.000 0.887 37 K CB 0.808 33.279 32.500 -0.049 0.000 1.084 37 K HN 0.467 nan 8.250 nan 0.000 0.463 38 L N 2.577 123.784 121.223 -0.026 0.000 2.334 38 L HA 0.436 4.779 4.340 0.006 0.000 0.276 38 L C -0.197 176.668 176.870 -0.009 0.000 1.014 38 L CA -1.108 53.724 54.840 -0.013 0.000 0.815 38 L CB 1.594 43.648 42.059 -0.010 0.000 1.268 38 L HN 0.535 nan 8.230 nan 0.000 0.428 39 D N 1.335 121.732 120.400 -0.005 0.000 2.340 39 D HA 0.124 4.767 4.640 0.006 0.000 0.251 39 D C -0.096 176.204 176.300 0.000 0.000 1.080 39 D CA -0.535 53.463 54.000 -0.003 0.000 0.971 39 D CB 1.276 42.074 40.800 -0.003 0.000 1.137 39 D HN 0.311 nan 8.370 nan 0.000 0.475 40 K N 0.043 120.443 120.400 0.000 0.000 2.504 40 K HA 0.084 4.408 4.320 0.006 0.000 0.278 40 K C 0.930 177.531 176.600 0.002 0.000 1.025 40 K CA 0.977 57.265 56.287 0.002 0.000 1.093 40 K CB -0.146 32.354 32.500 0.000 0.000 0.873 40 K HN 0.638 nan 8.250 nan 0.000 0.483 41 G N 2.971 111.774 108.800 0.005 0.000 2.253 41 G HA2 -0.280 3.684 3.960 0.006 0.000 0.251 41 G HA3 -0.280 3.684 3.960 0.006 0.000 0.251 41 G C -0.215 174.690 174.900 0.008 0.000 0.998 41 G CA 0.266 45.368 45.100 0.004 0.000 0.621 41 G HN 0.699 nan 8.290 nan 0.000 0.524 42 E N 0.002 120.206 120.200 0.007 0.000 2.398 42 E HA 0.454 4.808 4.350 0.006 0.000 0.263 42 E C -0.142 176.467 176.600 0.015 0.000 1.046 42 E CA -0.078 56.326 56.400 0.007 0.000 0.908 42 E CB 1.773 31.474 29.700 0.003 0.000 0.963 42 E HN 0.147 nan 8.360 nan 0.000 0.431 43 V N 3.713 123.635 119.914 0.013 0.000 2.495 43 V HA 0.295 4.419 4.120 0.006 0.000 0.298 43 V C -0.796 175.303 176.094 0.007 0.000 1.031 43 V CA -0.805 61.507 62.300 0.021 0.000 0.871 43 V CB 1.539 33.379 31.823 0.029 0.000 0.988 43 V HN 0.413 nan 8.190 nan 0.000 0.432 44 L N 6.653 127.880 121.223 0.008 0.000 2.333 44 L HA 0.686 5.030 4.340 0.006 0.000 0.280 44 L C -0.755 176.113 176.870 -0.003 0.000 1.004 44 L CA 0.060 54.897 54.840 -0.006 0.000 0.820 44 L CB 1.467 43.520 42.059 -0.010 0.000 1.247 44 L HN 0.572 nan 8.230 nan 0.000 0.416 45 I N 5.529 126.084 120.570 -0.025 0.000 2.354 45 I HA 0.691 4.864 4.170 0.006 0.000 0.286 45 I C -0.108 175.977 176.117 -0.054 0.000 1.007 45 I CA -0.240 61.044 61.300 -0.027 0.000 1.167 45 I CB 1.455 39.382 38.000 -0.122 0.000 1.320 45 I HN 0.733 nan 8.210 nan 0.000 0.458 46 A N 6.096 128.907 122.820 -0.014 0.000 2.356 46 A HA 0.657 4.981 4.320 0.006 0.000 0.310 46 A C -0.598 176.943 177.584 -0.073 0.000 1.075 46 A CA -0.602 51.401 52.037 -0.057 0.000 0.746 46 A CB 1.166 20.117 19.000 -0.081 0.000 1.221 46 A HN 0.672 nan 8.150 nan 0.000 0.443 47 Q N 0.534 120.298 119.800 -0.059 0.000 2.260 47 Q HA 0.478 4.821 4.340 0.006 0.000 0.238 47 Q C -1.145 174.752 176.000 -0.172 0.000 0.948 47 Q CA -0.295 55.486 55.803 -0.037 0.000 0.895 47 Q CB 1.021 29.788 28.738 0.049 0.000 1.218 47 Q HN 0.658 nan 8.270 nan 0.000 0.470 48 F N 0.720 120.725 119.950 0.092 0.000 2.418 48 F HA 0.234 4.763 4.527 0.004 0.000 0.341 48 F C 1.008 176.845 175.800 0.062 0.000 1.120 48 F CA 0.095 58.137 58.000 0.070 0.000 1.232 48 F CB 0.945 39.973 39.000 0.047 0.000 1.175 48 F HN 0.499 nan 8.300 nan 0.000 0.569 49 T N -2.233 112.472 114.554 0.252 0.000 2.681 49 T HA 0.251 4.604 4.350 0.006 0.000 0.296 49 T C 0.730 175.474 174.700 0.073 0.000 1.157 49 T CA -0.732 61.453 62.100 0.142 0.000 1.025 49 T CB 1.310 70.258 68.868 0.133 0.000 1.441 49 T HN 0.627 nan 8.240 nan 0.000 0.504 50 E N -0.177 120.027 120.200 0.006 0.000 2.130 50 E HA -0.270 4.083 4.350 0.006 0.000 0.196 50 E C 1.377 177.801 176.600 -0.294 0.000 0.998 50 E CA 1.870 58.180 56.400 -0.150 0.000 0.806 50 E CB -0.209 29.356 29.700 -0.225 0.000 0.738 50 E HN 0.747 nan 8.360 nan 0.000 0.459 51 H N -1.511 117.509 119.070 -0.083 0.000 2.547 51 H HA 0.185 4.745 4.556 0.006 0.000 0.272 51 H C -0.205 174.952 175.328 -0.284 0.000 0.971 51 H CA 0.940 56.840 56.048 -0.246 0.000 1.245 51 H CB 0.886 30.414 29.762 -0.391 0.000 1.440 51 H HN -0.094 nan 8.280 nan 0.000 0.540 52 T N -0.193 114.392 114.554 0.051 0.000 2.815 52 T HA 0.233 4.587 4.350 0.006 0.000 0.289 52 T C 0.490 175.368 174.700 0.296 0.000 1.000 52 T CA -0.432 61.807 62.100 0.232 0.000 0.958 52 T CB 1.403 70.494 68.868 0.372 0.000 0.944 52 T HN 0.285 nan 8.240 nan 0.000 0.442 53 S N 0.948 116.797 115.700 0.248 0.000 2.603 53 S HA 0.656 5.130 4.470 0.006 0.000 0.232 53 S C 0.403 175.100 174.600 0.160 0.000 1.016 53 S CA -0.271 58.030 58.200 0.168 0.000 0.976 53 S CB 0.481 63.703 63.200 0.035 0.000 0.921 53 S HN 0.889 nan 8.310 nan 0.000 0.516 54 A N 0.798 123.803 122.820 0.307 0.000 2.574 54 A HA 0.792 5.116 4.320 0.006 0.000 0.297 54 A C -1.458 176.300 177.584 0.291 0.000 1.062 54 A CA -0.703 51.514 52.037 0.300 0.000 0.686 54 A CB 1.083 20.178 19.000 0.158 0.000 1.285 54 A HN 0.393 nan 8.150 nan 0.000 0.403 55 I N 1.422 122.141 120.570 0.248 0.000 2.499 55 I HA 0.399 4.572 4.170 0.006 0.000 0.288 55 I C -0.224 175.922 176.117 0.048 0.000 1.048 55 I CA -0.466 60.890 61.300 0.094 0.000 1.062 55 I CB 2.194 40.198 38.000 0.007 0.000 1.238 55 I HN 0.569 nan 8.210 nan 0.000 0.426 56 K N 5.448 125.837 120.400 -0.018 0.000 2.206 56 K HA 0.662 4.986 4.320 0.006 0.000 0.264 56 K C -1.331 175.231 176.600 -0.063 0.000 0.967 56 K CA -0.592 55.679 56.287 -0.026 0.000 0.844 56 K CB 2.117 34.600 32.500 -0.028 0.000 1.099 56 K HN 0.341 nan 8.250 nan 0.000 0.441 57 V N 5.071 124.964 119.914 -0.035 0.000 2.384 57 V HA 0.438 4.561 4.120 0.006 0.000 0.287 57 V C -0.061 176.017 176.094 -0.028 0.000 1.020 57 V CA -0.835 61.440 62.300 -0.041 0.000 0.850 57 V CB 1.299 33.105 31.823 -0.028 0.000 0.987 57 V HN 0.684 nan 8.190 nan 0.000 0.436 58 R N 3.066 123.544 120.500 -0.038 0.000 2.514 58 R HA 0.746 5.090 4.340 0.006 0.000 0.301 58 R C 0.376 176.668 176.300 -0.014 0.000 0.962 58 R CA 0.025 56.114 56.100 -0.019 0.000 0.882 58 R CB 1.949 32.238 30.300 -0.019 0.000 1.143 58 R HN 1.116 nan 8.270 nan 0.000 0.452 59 G N 2.031 110.830 108.800 -0.002 0.000 2.663 59 G HA2 -0.211 3.753 3.960 0.006 0.000 0.686 59 G HA3 -0.211 3.753 3.960 0.006 0.000 0.686 59 G C -1.035 173.870 174.900 0.009 0.000 1.288 59 G CA -0.956 44.146 45.100 0.002 0.000 0.836 59 G HN 0.485 nan 8.290 nan 0.000 0.584 60 K N 0.449 120.857 120.400 0.014 0.000 2.378 60 K HA 0.567 4.890 4.320 0.006 0.000 0.288 60 K C 0.426 177.046 176.600 0.034 0.000 1.057 60 K CA 0.739 57.041 56.287 0.025 0.000 0.971 60 K CB 0.662 33.175 32.500 0.023 0.000 0.975 60 K HN 1.298 nan 8.250 nan 0.000 0.475 61 A N 3.600 126.450 122.820 0.050 0.000 2.574 61 A HA 0.328 4.652 4.320 0.006 0.000 0.297 61 A C -2.119 175.541 177.584 0.125 0.000 1.062 61 A CA -0.734 51.346 52.037 0.072 0.000 0.686 61 A CB 0.813 19.836 19.000 0.037 0.000 1.285 61 A HN 0.674 nan 8.150 nan 0.000 0.403 62 Y N 1.809 122.110 120.300 0.001 0.000 2.330 62 Y HA 0.748 5.300 4.550 0.004 0.000 0.336 62 Y C -0.734 175.169 175.900 0.006 0.000 1.036 62 Y CA -0.692 57.411 58.100 0.004 0.000 1.125 62 Y CB 0.865 39.328 38.460 0.005 0.000 1.194 62 Y HN 0.548 nan 8.280 nan 0.000 0.469 63 I N 6.313 126.628 120.570 -0.425 0.000 2.465 63 I HA 0.349 4.523 4.170 0.006 0.000 0.291 63 I C -1.014 174.824 176.117 -0.466 0.000 1.014 63 I CA -0.814 60.297 61.300 -0.316 0.000 1.093 63 I CB 2.068 39.971 38.000 -0.162 0.000 1.267 63 I HN 0.545 nan 8.210 nan 0.000 0.431 64 Q N 4.291 123.911 119.800 -0.300 0.000 2.333 64 Q HA 0.595 4.938 4.340 0.006 0.000 0.267 64 Q C -0.550 175.349 176.000 -0.169 0.000 1.012 64 Q CA -0.707 54.952 55.803 -0.239 0.000 0.824 64 Q CB 2.862 31.515 28.738 -0.142 0.000 1.290 64 Q HN 0.782 nan 8.270 nan 0.000 0.449 65 T N -2.271 112.181 114.554 -0.170 0.000 2.831 65 T HA 0.361 4.715 4.350 0.006 0.000 0.287 65 T C 0.684 175.238 174.700 -0.243 0.000 1.070 65 T CA -0.859 61.112 62.100 -0.214 0.000 1.010 65 T CB 1.500 70.272 68.868 -0.159 0.000 1.264 65 T HN 0.680 nan 8.240 nan 0.000 0.532 66 R N -0.395 119.890 120.500 -0.359 0.000 2.154 66 R HA -0.177 4.166 4.340 0.006 0.000 0.248 66 R C 1.335 177.477 176.300 -0.264 0.000 1.155 66 R CA 1.848 57.728 56.100 -0.367 0.000 0.979 66 R CB -0.469 29.529 30.300 -0.504 0.000 0.869 66 R HN 0.693 nan 8.270 nan 0.000 0.452 67 H N -1.153 117.879 119.070 -0.064 0.000 2.533 67 H HA 0.309 4.867 4.556 0.003 0.000 0.271 67 H C 0.919 176.220 175.328 -0.045 0.000 1.000 67 H CA 0.808 56.829 56.048 -0.045 0.000 1.149 67 H CB 0.575 30.317 29.762 -0.034 0.000 1.375 67 H HN 0.509 nan 8.280 nan 0.000 0.582 68 G N -0.054 108.756 108.800 0.016 0.000 2.298 68 G HA2 -0.026 3.937 3.960 0.006 0.000 0.309 68 G HA3 -0.026 3.937 3.960 0.006 0.000 0.309 68 G C -0.831 174.030 174.900 -0.065 0.000 1.279 68 G CA -0.425 44.670 45.100 -0.009 0.000 1.042 68 G HN 0.381 nan 8.290 nan 0.000 0.480 69 V N -1.491 118.380 119.914 -0.072 0.000 2.850 69 V HA 0.959 5.083 4.120 0.006 0.000 0.315 69 V C 0.254 176.273 176.094 -0.126 0.000 1.064 69 V CA -0.711 61.484 62.300 -0.175 0.000 0.979 69 V CB 1.657 33.385 31.823 -0.159 0.000 1.039 69 V HN 1.654 nan 8.190 nan 0.000 0.452 70 I N 0.568 121.018 120.570 -0.200 0.000 2.882 70 I HA 0.492 4.665 4.170 0.006 0.000 0.298 70 I C -1.182 174.887 176.117 -0.080 0.000 1.462 70 I CA -0.382 60.866 61.300 -0.087 0.000 1.000 70 I CB 2.560 40.528 38.000 -0.054 0.000 1.340 70 I HN 0.872 nan 8.210 nan 0.000 0.462 71 E N 3.504 123.712 120.200 0.013 0.000 2.158 71 E HA 0.396 4.750 4.350 0.006 0.000 0.271 71 E C -0.829 175.789 176.600 0.029 0.000 0.911 71 E CA -0.627 55.804 56.400 0.053 0.000 0.767 71 E CB 1.934 31.697 29.700 0.105 0.000 1.120 71 E HN 0.576 nan 8.360 nan 0.000 0.405 72 S N 2.665 118.379 115.700 0.024 0.000 2.617 72 S HA 0.370 4.844 4.470 0.006 0.000 0.269 72 S C 0.036 174.651 174.600 0.026 0.000 1.292 72 S CA -0.723 57.488 58.200 0.019 0.000 1.010 72 S CB 1.524 64.730 63.200 0.010 0.000 0.944 72 S HN 0.463 nan 8.310 nan 0.000 0.536 73 E N -0.547 119.665 120.200 0.021 0.000 2.392 73 E HA 0.595 4.949 4.350 0.006 0.000 0.269 73 E C 0.142 176.752 176.600 0.016 0.000 0.924 73 E CA -1.110 55.302 56.400 0.020 0.000 0.784 73 E CB 1.878 31.590 29.700 0.020 0.000 1.292 73 E HN 0.776 nan 8.360 nan 0.000 0.447 74 G N 0.000 108.809 108.800 0.015 0.000 5.446 74 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 74 G HA3 0.000 3.964 3.960 0.006 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