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_Q DATA FIRST_RESID 5 DATA SEQUENCE TNSDFVVIKA LEDGVNVIGL TRGADTRFHH SEKLDKGEVL IAQFTEHTSA DATA SEQUENCE IKVRGKAYIQ TRHGVIESEG K 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 0.045 0.000 0.000 5 T CA 0.000 62.121 62.100 0.034 0.000 0.000 5 T CB 0.000 68.880 68.868 0.021 0.000 0.000 6 N N 1.108 119.839 118.700 0.051 0.000 2.320 6 N HA 0.345 5.088 4.740 0.006 0.000 0.237 6 N C -0.249 175.315 175.510 0.089 0.000 1.129 6 N CA -0.253 52.837 53.050 0.065 0.000 0.854 6 N CB 0.400 38.916 38.487 0.049 0.000 1.083 6 N HN 0.286 nan 8.380 nan 0.000 0.504 7 S N 0.078 115.841 115.700 0.106 0.000 2.600 7 S HA 0.016 4.490 4.470 0.006 0.000 0.265 7 S C 0.016 174.728 174.600 0.186 0.000 1.325 7 S CA -0.386 57.895 58.200 0.134 0.000 1.002 7 S CB 0.980 64.275 63.200 0.159 0.000 0.921 7 S HN 0.256 nan 8.310 nan 0.000 0.554 8 D N 0.243 120.749 120.400 0.176 0.000 2.363 8 D HA 0.398 5.042 4.640 0.006 0.000 0.240 8 D C -0.391 176.038 176.300 0.215 0.000 1.236 8 D CA 0.105 54.183 54.000 0.130 0.000 0.927 8 D CB 0.333 41.148 40.800 0.025 0.000 1.150 8 D HN 0.348 nan 8.370 nan 0.000 0.458 9 F N -1.127 118.834 119.950 0.019 0.000 2.643 9 F HA 0.597 5.128 4.527 0.007 0.000 0.314 9 F C -0.951 174.792 175.800 -0.096 0.000 1.096 9 F CA -1.257 56.695 58.000 -0.081 0.000 0.953 9 F CB 0.723 39.682 39.000 -0.067 0.000 1.345 9 F HN 0.100 nan 8.300 nan 0.000 0.468 10 V N -0.208 119.733 119.914 0.045 0.000 2.815 10 V HA 0.886 5.010 4.120 0.006 0.000 0.314 10 V C -1.136 175.042 176.094 0.139 0.000 1.064 10 V CA -1.075 61.217 62.300 -0.013 0.000 0.952 10 V CB 1.331 33.095 31.823 -0.098 0.000 1.020 10 V HN 0.854 nan 8.190 nan 0.000 0.439 11 V N 4.651 124.618 119.914 0.087 0.000 2.417 11 V HA 0.583 4.706 4.120 0.006 0.000 0.291 11 V C -0.289 175.815 176.094 0.018 0.000 1.024 11 V CA -0.259 62.096 62.300 0.092 0.000 0.861 11 V CB 1.246 33.144 31.823 0.125 0.000 0.985 11 V HN 0.809 nan 8.190 nan 0.000 0.436 12 I N 4.489 125.075 120.570 0.027 0.000 2.418 12 I HA 0.464 4.637 4.170 0.006 0.000 0.287 12 I C -0.208 175.943 176.117 0.057 0.000 1.008 12 I CA -0.400 60.913 61.300 0.022 0.000 1.104 12 I CB 1.752 39.752 38.000 0.000 0.000 1.264 12 I HN 0.496 nan 8.210 nan 0.000 0.438 13 K N 5.462 125.925 120.400 0.106 0.000 2.240 13 K HA 0.744 5.068 4.320 0.006 0.000 0.271 13 K C -0.306 176.347 176.600 0.088 0.000 1.018 13 K CA -0.521 55.833 56.287 0.111 0.000 0.874 13 K CB 1.270 33.873 32.500 0.171 0.000 1.098 13 K HN 0.734 nan 8.250 nan 0.000 0.458 14 A N 5.069 127.919 122.820 0.050 0.000 2.488 14 A HA 0.192 4.516 4.320 0.006 0.000 0.249 14 A C 0.521 178.127 177.584 0.037 0.000 1.083 14 A CA -0.207 51.852 52.037 0.037 0.000 0.768 14 A CB -0.044 18.968 19.000 0.019 0.000 1.017 14 A HN 0.934 nan 8.150 nan 0.000 0.496 15 L N 1.519 122.765 121.223 0.038 0.000 2.640 15 L HA 0.239 4.582 4.340 0.006 0.000 0.230 15 L C 0.735 177.614 176.870 0.016 0.000 1.123 15 L CA 0.230 55.086 54.840 0.027 0.000 0.900 15 L CB -0.565 41.515 42.059 0.036 0.000 1.146 15 L HN 0.954 nan 8.230 nan 0.000 0.484 16 E N -2.176 118.032 120.200 0.014 0.000 2.437 16 E HA 0.265 4.619 4.350 0.006 0.000 0.280 16 E C -1.579 175.025 176.600 0.006 0.000 1.044 16 E CA -0.973 55.433 56.400 0.009 0.000 0.826 16 E CB 1.060 30.765 29.700 0.009 0.000 1.358 16 E HN -0.215 nan 8.360 nan 0.000 0.459 17 D N -0.130 120.272 120.400 0.004 0.000 2.372 17 D HA 0.350 4.994 4.640 0.006 0.000 0.243 17 D C 0.934 177.234 176.300 -0.000 0.000 1.121 17 D CA 1.597 55.597 54.000 0.001 0.000 0.898 17 D CB 1.211 42.011 40.800 0.000 0.000 1.202 17 D HN 0.862 nan 8.370 nan 0.000 0.428 18 G N 0.575 109.373 108.800 -0.004 0.000 2.143 18 G HA2 -0.252 3.712 3.960 0.006 0.000 0.249 18 G HA3 -0.252 3.712 3.960 0.006 0.000 0.249 18 G C 0.364 175.258 174.900 -0.011 0.000 0.981 18 G CA 0.038 45.133 45.100 -0.008 0.000 0.665 18 G HN 0.483 nan 8.290 nan 0.000 0.528 19 V N 1.093 121.002 119.914 -0.009 0.000 2.673 19 V HA 0.167 4.290 4.120 0.006 0.000 0.303 19 V C 0.765 176.840 176.094 -0.031 0.000 1.046 19 V CA 0.113 62.405 62.300 -0.013 0.000 1.126 19 V CB 1.260 33.081 31.823 -0.004 0.000 0.934 19 V HN 0.437 nan 8.190 nan 0.000 0.487 20 N N 3.293 121.966 118.700 -0.044 0.000 2.446 20 N HA 0.397 5.140 4.740 0.006 0.000 0.265 20 N C -1.178 174.275 175.510 -0.095 0.000 0.975 20 N CA -0.317 52.685 53.050 -0.081 0.000 0.928 20 N CB 2.050 40.486 38.487 -0.086 0.000 1.160 20 N HN 0.398 nan 8.380 nan 0.000 0.495 21 V N 5.394 125.243 119.914 -0.108 0.000 2.328 21 V HA 0.442 4.565 4.120 0.006 0.000 0.278 21 V C 0.316 176.313 176.094 -0.162 0.000 1.021 21 V CA -0.526 61.711 62.300 -0.104 0.000 0.838 21 V CB 0.885 32.671 31.823 -0.061 0.000 0.999 21 V HN 0.488 nan 8.190 nan 0.000 0.447 22 I N 4.060 124.505 120.570 -0.209 0.000 2.354 22 I HA 0.531 4.704 4.170 0.006 0.000 0.292 22 I C 0.909 176.922 176.117 -0.174 0.000 0.989 22 I CA -0.314 60.782 61.300 -0.340 0.000 1.188 22 I CB 1.737 39.346 38.000 -0.653 0.000 1.342 22 I HN 0.664 nan 8.210 nan 0.000 0.457 23 G N 6.952 115.711 108.800 -0.068 0.000 2.327 23 G HA2 0.530 4.493 3.960 0.006 0.000 0.302 23 G HA3 0.530 4.493 3.960 0.006 0.000 0.302 23 G C -0.667 174.317 174.900 0.140 0.000 1.113 23 G CA -0.384 44.768 45.100 0.086 0.000 0.921 23 G HN 0.245 nan 8.290 nan 0.000 0.425 24 L N 2.224 123.536 121.223 0.147 0.000 2.350 24 L HA 0.353 4.696 4.340 0.006 0.000 0.275 24 L C 1.418 178.395 176.870 0.179 0.000 1.099 24 L CA -0.498 54.465 54.840 0.205 0.000 0.808 24 L CB 1.249 43.421 42.059 0.188 0.000 1.149 24 L HN 0.656 nan 8.230 nan 0.000 0.442 25 T N 0.802 115.467 114.554 0.186 0.000 2.928 25 T HA 0.173 4.526 4.350 0.006 0.000 0.305 25 T C 0.442 175.186 174.700 0.073 0.000 1.035 25 T CA -0.629 61.543 62.100 0.121 0.000 1.145 25 T CB 0.240 69.191 68.868 0.139 0.000 0.963 25 T HN 0.541 nan 8.240 nan 0.000 0.545 26 R N 1.705 122.221 120.500 0.028 0.000 2.537 26 R HA 0.487 4.831 4.340 0.006 0.000 0.280 26 R C 0.825 177.130 176.300 0.007 0.000 1.058 26 R CA 1.060 57.164 56.100 0.007 0.000 1.057 26 R CB -0.396 29.884 30.300 -0.033 0.000 0.973 26 R HN 1.165 nan 8.270 nan 0.000 0.438 27 G N 1.293 110.097 108.800 0.006 0.000 2.298 27 G HA2 -0.009 3.954 3.960 0.006 0.000 0.309 27 G HA3 -0.009 3.954 3.960 0.006 0.000 0.309 27 G C 0.077 174.984 174.900 0.011 0.000 1.279 27 G CA -0.155 44.947 45.100 0.004 0.000 1.042 27 G HN 0.680 nan 8.290 nan 0.000 0.480 28 A N -0.808 122.019 122.820 0.011 0.000 1.933 28 A HA 0.240 4.563 4.320 0.006 0.000 0.218 28 A C 1.118 178.714 177.584 0.020 0.000 1.175 28 A CA 2.531 54.576 52.037 0.013 0.000 0.628 28 A CB -0.421 18.585 19.000 0.010 0.000 0.814 28 A HN 0.750 nan 8.150 nan 0.000 0.444 29 D N -0.388 120.029 120.400 0.028 0.000 2.255 29 D HA 0.422 5.065 4.640 0.006 0.000 0.249 29 D C -0.849 175.482 176.300 0.051 0.000 1.078 29 D CA 0.376 54.398 54.000 0.037 0.000 0.896 29 D CB 0.941 41.767 40.800 0.044 0.000 1.194 29 D HN 0.011 nan 8.370 nan 0.000 0.429 30 T N 4.277 118.863 114.554 0.053 0.000 3.155 30 T HA 0.376 4.730 4.350 0.006 0.000 0.384 30 T C 0.166 174.919 174.700 0.089 0.000 1.351 30 T CA -0.758 61.389 62.100 0.079 0.000 1.198 30 T CB 0.338 69.248 68.868 0.070 0.000 1.106 30 T HN 0.390 nan 8.240 nan 0.000 0.564 31 R N 0.658 121.233 120.500 0.125 0.000 3.018 31 R HA 0.729 5.072 4.340 0.006 0.000 0.243 31 R C -1.131 175.367 176.300 0.331 0.000 1.315 31 R CA -0.976 55.199 56.100 0.126 0.000 1.039 31 R CB 0.773 31.113 30.300 0.066 0.000 1.315 31 R HN 0.065 nan 8.270 nan 0.000 0.492 32 F N 1.573 121.566 119.950 0.073 0.000 2.438 32 F HA 0.191 4.722 4.527 0.006 0.000 0.356 32 F C 1.407 177.283 175.800 0.128 0.000 1.099 32 F CA -0.767 57.282 58.000 0.082 0.000 1.185 32 F CB 0.787 39.806 39.000 0.032 0.000 1.115 32 F HN 0.794 nan 8.300 nan 0.000 0.526 33 H N 2.313 121.518 119.070 0.225 0.000 2.399 33 H HA 0.049 4.608 4.556 0.006 0.000 0.300 33 H C -0.380 175.062 175.328 0.190 0.000 1.048 33 H CA 1.471 57.623 56.048 0.172 0.000 1.370 33 H CB 0.308 30.164 29.762 0.157 0.000 1.428 33 H HN 0.619 nan 8.280 nan 0.000 0.534 34 H N -0.933 118.080 119.070 -0.095 0.000 3.121 34 H HA 0.373 4.932 4.556 0.005 0.000 0.337 34 H C -1.732 173.511 175.328 -0.142 0.000 1.198 34 H CA -0.480 55.458 56.048 -0.184 0.000 1.274 34 H CB 1.434 31.022 29.762 -0.291 0.000 1.954 34 H HN 0.118 nan 8.280 nan 0.000 0.531 35 S N 3.159 118.331 115.700 -0.880 0.000 2.640 35 S HA 0.338 4.812 4.470 0.006 0.000 0.320 35 S C -0.999 173.150 174.600 -0.752 0.000 1.097 35 S CA -0.655 57.161 58.200 -0.640 0.000 1.092 35 S CB 0.679 63.641 63.200 -0.397 0.000 0.988 35 S HN 0.604 nan 8.310 nan 0.000 0.470 36 E N 3.489 123.439 120.200 -0.417 0.000 2.174 36 E HA 0.397 4.751 4.350 0.006 0.000 0.282 36 E C -1.006 175.530 176.600 -0.107 0.000 0.992 36 E CA -0.324 55.984 56.400 -0.154 0.000 0.803 36 E CB 0.731 30.458 29.700 0.046 0.000 1.090 36 E HN 0.434 nan 8.360 nan 0.000 0.396 37 K N 3.760 124.117 120.400 -0.072 0.000 2.213 37 K HA 0.442 4.765 4.320 0.006 0.000 0.270 37 K C -0.823 175.763 176.600 -0.023 0.000 1.002 37 K CA -0.317 55.940 56.287 -0.051 0.000 0.868 37 K CB 0.789 33.262 32.500 -0.044 0.000 1.093 37 K HN 0.460 nan 8.250 nan 0.000 0.454 38 L N 2.510 123.722 121.223 -0.019 0.000 2.334 38 L HA 0.450 4.794 4.340 0.006 0.000 0.276 38 L C -0.275 176.592 176.870 -0.005 0.000 1.014 38 L CA -1.168 53.668 54.840 -0.007 0.000 0.815 38 L CB 1.569 43.626 42.059 -0.003 0.000 1.268 38 L HN 0.512 nan 8.230 nan 0.000 0.428 39 D N 1.202 121.601 120.400 -0.001 0.000 2.348 39 D HA 0.152 4.795 4.640 0.006 0.000 0.249 39 D C -0.096 176.206 176.300 0.003 0.000 1.110 39 D CA -0.500 53.499 54.000 -0.000 0.000 0.967 39 D CB 1.138 41.937 40.800 -0.001 0.000 1.139 39 D HN 0.299 nan 8.370 nan 0.000 0.466 40 K N 0.069 120.471 120.400 0.003 0.000 2.472 40 K HA 0.200 4.524 4.320 0.006 0.000 0.280 40 K C 0.897 177.500 176.600 0.005 0.000 1.028 40 K CA 0.787 57.077 56.287 0.005 0.000 1.045 40 K CB -0.014 32.488 32.500 0.003 0.000 0.902 40 K HN 0.595 nan 8.250 nan 0.000 0.478 41 G N 2.899 111.704 108.800 0.008 0.000 2.241 41 G HA2 -0.269 3.694 3.960 0.006 0.000 0.244 41 G HA3 -0.269 3.694 3.960 0.006 0.000 0.244 41 G C -0.272 174.635 174.900 0.011 0.000 0.998 41 G CA 0.220 45.325 45.100 0.007 0.000 0.621 41 G HN 0.708 nan 8.290 nan 0.000 0.519 42 E N 0.118 120.324 120.200 0.011 0.000 2.398 42 E HA 0.433 4.786 4.350 0.006 0.000 0.263 42 E C -0.147 176.464 176.600 0.019 0.000 1.046 42 E CA -0.027 56.379 56.400 0.010 0.000 0.908 42 E CB 1.808 31.511 29.700 0.006 0.000 0.963 42 E HN 0.153 nan 8.360 nan 0.000 0.431 43 V N 3.699 123.623 119.914 0.017 0.000 2.495 43 V HA 0.275 4.399 4.120 0.006 0.000 0.298 43 V C -0.671 175.430 176.094 0.012 0.000 1.031 43 V CA -0.808 61.507 62.300 0.025 0.000 0.871 43 V CB 1.503 33.345 31.823 0.032 0.000 0.988 43 V HN 0.416 nan 8.190 nan 0.000 0.432 44 L N 6.639 127.870 121.223 0.013 0.000 2.333 44 L HA 0.710 5.054 4.340 0.006 0.000 0.280 44 L C -0.800 176.071 176.870 0.002 0.000 1.004 44 L CA 0.040 54.880 54.840 -0.000 0.000 0.820 44 L CB 1.486 43.544 42.059 -0.001 0.000 1.247 44 L HN 0.566 nan 8.230 nan 0.000 0.416 45 I N 5.384 125.941 120.570 -0.021 0.000 2.382 45 I HA 0.746 4.919 4.170 0.006 0.000 0.286 45 I C -0.262 175.825 176.117 -0.049 0.000 1.002 45 I CA -0.204 61.081 61.300 -0.025 0.000 1.135 45 I CB 1.654 39.581 38.000 -0.121 0.000 1.288 45 I HN 0.735 nan 8.210 nan 0.000 0.448 46 A N 5.913 128.732 122.820 -0.002 0.000 2.374 46 A HA 0.696 5.019 4.320 0.006 0.000 0.305 46 A C -0.722 176.835 177.584 -0.044 0.000 1.053 46 A CA -0.640 51.371 52.037 -0.042 0.000 0.726 46 A CB 1.183 20.142 19.000 -0.067 0.000 1.229 46 A HN 0.661 nan 8.150 nan 0.000 0.431 47 Q N 0.586 120.365 119.800 -0.035 0.000 2.260 47 Q HA 0.482 4.826 4.340 0.006 0.000 0.238 47 Q C -1.097 174.807 176.000 -0.160 0.000 0.948 47 Q CA -0.280 55.519 55.803 -0.007 0.000 0.895 47 Q CB 0.964 29.742 28.738 0.067 0.000 1.218 47 Q HN 0.650 nan 8.270 nan 0.000 0.470 48 F N 0.837 120.829 119.950 0.069 0.000 2.459 48 F HA 0.212 4.741 4.527 0.004 0.000 0.346 48 F C 1.043 176.861 175.800 0.030 0.000 1.128 48 F CA 0.197 58.219 58.000 0.037 0.000 1.268 48 F CB 0.896 39.907 39.000 0.019 0.000 1.161 48 F HN 0.510 nan 8.300 nan 0.000 0.583 49 T N -2.032 112.641 114.554 0.198 0.000 2.754 49 T HA 0.254 4.608 4.350 0.006 0.000 0.296 49 T C 0.726 175.446 174.700 0.033 0.000 1.205 49 T CA -0.716 61.443 62.100 0.099 0.000 1.009 49 T CB 1.327 70.248 68.868 0.088 0.000 1.368 49 T HN 0.646 nan 8.240 nan 0.000 0.509 50 E N -0.168 120.012 120.200 -0.032 0.000 2.114 50 E HA -0.286 4.067 4.350 0.006 0.000 0.199 50 E C 1.435 177.840 176.600 -0.324 0.000 1.008 50 E CA 2.028 58.315 56.400 -0.188 0.000 0.810 50 E CB -0.250 29.277 29.700 -0.288 0.000 0.739 50 E HN 0.771 nan 8.360 nan 0.000 0.456 51 H N -1.501 117.496 119.070 -0.121 0.000 2.525 51 H HA 0.165 4.725 4.556 0.006 0.000 0.275 51 H C -0.100 175.031 175.328 -0.328 0.000 0.984 51 H CA 1.017 56.885 56.048 -0.300 0.000 1.264 51 H CB 0.741 30.168 29.762 -0.559 0.000 1.432 51 H HN -0.095 nan 8.280 nan 0.000 0.549 52 T N -0.098 114.419 114.554 -0.062 0.000 2.833 52 T HA 0.210 4.564 4.350 0.006 0.000 0.297 52 T C 0.459 175.282 174.700 0.205 0.000 1.015 52 T CA -0.457 61.673 62.100 0.050 0.000 0.963 52 T CB 1.331 70.245 68.868 0.076 0.000 0.955 52 T HN 0.291 nan 8.240 nan 0.000 0.449 53 S N 1.037 116.854 115.700 0.195 0.000 2.559 53 S HA 0.657 5.131 4.470 0.006 0.000 0.226 53 S C 0.457 175.184 174.600 0.212 0.000 1.000 53 S CA -0.368 57.938 58.200 0.177 0.000 0.948 53 S CB 0.483 63.698 63.200 0.026 0.000 0.870 53 S HN 0.869 nan 8.310 nan 0.000 0.497 54 A N 0.864 123.892 122.820 0.347 0.000 2.566 54 A HA 0.765 5.088 4.320 0.006 0.000 0.297 54 A C -1.438 176.313 177.584 0.278 0.000 1.059 54 A CA -0.726 51.517 52.037 0.343 0.000 0.691 54 A CB 0.992 20.091 19.000 0.164 0.000 1.282 54 A HN 0.372 nan 8.150 nan 0.000 0.401 55 I N 1.391 122.103 120.570 0.236 0.000 2.498 55 I HA 0.444 4.617 4.170 0.006 0.000 0.290 55 I C -0.174 175.972 176.117 0.047 0.000 1.032 55 I CA -0.504 60.839 61.300 0.073 0.000 1.073 55 I CB 2.257 40.229 38.000 -0.047 0.000 1.251 55 I HN 0.677 nan 8.210 nan 0.000 0.426 56 K N 5.646 126.042 120.400 -0.006 0.000 2.244 56 K HA 0.701 5.024 4.320 0.006 0.000 0.260 56 K C -1.527 175.045 176.600 -0.046 0.000 0.951 56 K CA -0.540 55.741 56.287 -0.010 0.000 0.826 56 K CB 1.950 34.447 32.500 -0.004 0.000 1.108 56 K HN 0.400 nan 8.250 nan 0.000 0.433 57 V N 5.151 125.051 119.914 -0.022 0.000 2.384 57 V HA 0.451 4.574 4.120 0.006 0.000 0.287 57 V C -0.271 175.814 176.094 -0.016 0.000 1.020 57 V CA -0.825 61.458 62.300 -0.029 0.000 0.850 57 V CB 1.326 33.137 31.823 -0.019 0.000 0.987 57 V HN 0.764 nan 8.190 nan 0.000 0.436 58 R N 2.936 123.421 120.500 -0.024 0.000 2.589 58 R HA 0.783 5.127 4.340 0.006 0.000 0.293 58 R C 0.360 176.658 176.300 -0.005 0.000 0.963 58 R CA -0.009 56.087 56.100 -0.006 0.000 0.905 58 R CB 2.015 32.312 30.300 -0.004 0.000 1.144 58 R HN 1.097 nan 8.270 nan 0.000 0.459 59 G N 1.803 110.606 108.800 0.006 0.000 2.661 59 G HA2 -0.216 3.747 3.960 0.006 0.000 0.685 59 G HA3 -0.216 3.747 3.960 0.006 0.000 0.685 59 G C -1.148 173.761 174.900 0.015 0.000 1.298 59 G CA -0.841 44.264 45.100 0.008 0.000 0.855 59 G HN 0.540 nan 8.290 nan 0.000 0.560 60 K N 0.258 120.669 120.400 0.019 0.000 2.316 60 K HA 0.646 4.970 4.320 0.006 0.000 0.289 60 K C 0.220 176.844 176.600 0.039 0.000 1.070 60 K CA 0.287 56.591 56.287 0.029 0.000 0.928 60 K CB 0.334 32.850 32.500 0.027 0.000 1.039 60 K HN 1.670 nan 8.250 nan 0.000 0.480 61 A N 4.127 126.980 122.820 0.055 0.000 2.594 61 A HA 0.355 4.679 4.320 0.006 0.000 0.295 61 A C -2.210 175.453 177.584 0.130 0.000 1.071 61 A CA -0.766 51.317 52.037 0.077 0.000 0.685 61 A CB 0.893 19.918 19.000 0.042 0.000 1.285 61 A HN 0.749 nan 8.150 nan 0.000 0.405 62 Y N 1.276 121.579 120.300 0.005 0.000 2.352 62 Y HA 0.772 5.325 4.550 0.004 0.000 0.339 62 Y C -1.017 174.889 175.900 0.010 0.000 0.992 62 Y CA -0.804 57.301 58.100 0.008 0.000 1.100 62 Y CB 1.088 39.553 38.460 0.008 0.000 1.192 62 Y HN 0.553 nan 8.280 nan 0.000 0.458 63 I N 6.242 126.528 120.570 -0.474 0.000 2.466 63 I HA 0.331 4.505 4.170 0.006 0.000 0.289 63 I C -1.072 174.767 176.117 -0.464 0.000 1.026 63 I CA -0.712 60.389 61.300 -0.331 0.000 1.078 63 I CB 2.042 39.945 38.000 -0.162 0.000 1.249 63 I HN 0.580 nan 8.210 nan 0.000 0.429 64 Q N 4.643 124.262 119.800 -0.301 0.000 2.316 64 Q HA 0.623 4.967 4.340 0.006 0.000 0.264 64 Q C -0.426 175.481 176.000 -0.155 0.000 0.987 64 Q CA -0.768 54.904 55.803 -0.218 0.000 0.852 64 Q CB 2.548 31.213 28.738 -0.121 0.000 1.287 64 Q HN 0.755 nan 8.270 nan 0.000 0.448 65 T N -2.382 112.075 114.554 -0.162 0.000 2.864 65 T HA 0.355 4.709 4.350 0.006 0.000 0.289 65 T C 0.659 175.209 174.700 -0.250 0.000 1.082 65 T CA -0.943 61.029 62.100 -0.214 0.000 1.009 65 T CB 1.529 70.298 68.868 -0.165 0.000 1.234 65 T HN 0.678 nan 8.240 nan 0.000 0.526 66 R N -0.475 119.800 120.500 -0.375 0.000 2.170 66 R HA -0.154 4.189 4.340 0.006 0.000 0.242 66 R C 1.280 177.417 176.300 -0.271 0.000 1.145 66 R CA 1.610 57.491 56.100 -0.365 0.000 0.984 66 R CB -0.405 29.613 30.300 -0.470 0.000 0.869 66 R HN 0.680 nan 8.270 nan 0.000 0.455 67 H N -1.314 117.717 119.070 -0.065 0.000 2.539 67 H HA 0.305 4.863 4.556 0.003 0.000 0.269 67 H C 0.967 176.269 175.328 -0.043 0.000 0.980 67 H CA 0.853 56.873 56.048 -0.046 0.000 1.152 67 H CB 0.732 30.472 29.762 -0.037 0.000 1.407 67 H HN 0.476 nan 8.280 nan 0.000 0.564 68 G N 0.017 108.827 108.800 0.017 0.000 2.315 68 G HA2 0.018 3.982 3.960 0.006 0.000 0.296 68 G HA3 0.018 3.982 3.960 0.006 0.000 0.296 68 G C -0.957 173.909 174.900 -0.056 0.000 1.289 68 G CA -0.433 44.665 45.100 -0.005 0.000 0.996 68 G HN 0.339 nan 8.290 nan 0.000 0.487 69 V N -1.494 118.384 119.914 -0.060 0.000 2.732 69 V HA 0.944 5.067 4.120 0.006 0.000 0.310 69 V C 0.208 176.236 176.094 -0.110 0.000 1.053 69 V CA -0.768 61.441 62.300 -0.151 0.000 0.957 69 V CB 1.564 33.314 31.823 -0.122 0.000 1.018 69 V HN 1.581 nan 8.190 nan 0.000 0.452 70 I N 1.003 121.464 120.570 -0.182 0.000 2.908 70 I HA 0.535 4.709 4.170 0.006 0.000 0.300 70 I C -0.940 175.131 176.117 -0.077 0.000 1.385 70 I CA -0.377 60.875 61.300 -0.080 0.000 1.004 70 I CB 2.544 40.515 38.000 -0.049 0.000 1.309 70 I HN 0.878 nan 8.210 nan 0.000 0.449 71 E N 3.618 123.828 120.200 0.016 0.000 2.166 71 E HA 0.407 4.760 4.350 0.006 0.000 0.275 71 E C -0.802 175.817 176.600 0.032 0.000 0.941 71 E CA -0.620 55.812 56.400 0.055 0.000 0.784 71 E CB 1.711 31.478 29.700 0.110 0.000 1.115 71 E HN 0.585 nan 8.360 nan 0.000 0.399 72 S N 2.299 118.016 115.700 0.028 0.000 2.601 72 S HA 0.216 4.690 4.470 0.006 0.000 0.271 72 S C 0.311 174.929 174.600 0.030 0.000 1.305 72 S CA -0.617 57.597 58.200 0.023 0.000 1.022 72 S CB 0.872 64.081 63.200 0.015 0.000 0.940 72 S HN 0.656 nan 8.310 nan 0.000 0.525 73 E N 0.237 120.451 120.200 0.025 0.000 3.254 73 E HA 0.255 4.609 4.350 0.006 0.000 0.184 73 E C 0.547 177.159 176.600 0.020 0.000 0.967 73 E CA -0.813 55.601 56.400 0.024 0.000 1.311 73 E CB -0.253 29.462 29.700 0.025 0.000 1.071 73 E HN 0.698 nan 8.360 nan 0.000 0.456 74 G N 1.676 110.487 108.800 0.019 0.000 2.559 74 G HA2 0.032 3.995 3.960 0.006 0.000 0.235 74 G HA3 0.032 3.995 3.960 0.006 0.000 0.235 74 G C 0.173 175.084 174.900 0.017 0.000 1.266 74 G CA -0.210 44.902 45.100 0.019 0.000 0.847 74 G HN -0.011 nan 8.290 nan 0.000 0.583 75 K N 0.000 120.410 120.400 0.017 0.000 0.000 75 K HA 0.000 4.323 4.320 0.006 0.000 0.000 75 K CA 0.000 56.296 56.287 0.016 0.000 0.000 75 K CB 0.000 32.509 32.500 0.015 0.000 0.000 75 K HN 0.000 nan 8.250 nan 0.000 0.000