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 1d3b_1_C DATA FIRST_RESID 5 DATA SEQUENCE VPIKVLHEAE GHIVTCETNT GEVYRGKLIE AEDNMNCQMS NITVTYRDGR DATA SEQUENCE VAQLEQVYIR GCKIRFLILP D 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 V HA 0.000 nan 4.120 nan 0.000 0.000 5 V C 0.000 176.094 176.094 0.000 0.000 0.000 5 V CA 0.000 62.304 62.300 0.007 0.000 0.000 5 V CB 0.000 31.833 31.823 0.017 0.000 0.000 6 P HA -0.161 nan 4.420 nan 0.000 0.216 6 P C 1.697 178.971 177.300 -0.043 0.000 1.157 6 P CA 1.229 64.316 63.100 -0.021 0.000 0.880 6 P CB 0.324 32.012 31.700 -0.019 0.000 0.791 7 I N -0.123 120.416 120.570 -0.050 0.000 2.286 7 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 7 I C 2.130 178.184 176.117 -0.104 0.000 1.115 7 I CA 1.693 62.921 61.300 -0.120 0.000 1.392 7 I CB -0.602 37.349 38.000 -0.081 0.000 1.065 7 I HN -0.194 nan 8.210 nan 0.000 0.418 8 K N -0.299 120.117 120.400 0.027 0.000 2.097 8 K HA -0.091 4.229 4.320 -0.000 0.000 0.205 8 K C 1.885 178.518 176.600 0.055 0.000 1.050 8 K CA 1.618 57.964 56.287 0.099 0.000 0.938 8 K CB -0.157 32.392 32.500 0.083 0.000 0.718 8 K HN 0.244 nan 8.250 nan 0.000 0.442 9 V N 1.371 121.289 119.914 0.007 0.000 2.427 9 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 9 V C 2.208 178.293 176.094 -0.015 0.000 1.051 9 V CA 1.470 63.769 62.300 -0.002 0.000 1.048 9 V CB -0.447 31.369 31.823 -0.012 0.000 0.666 9 V HN 0.368 nan 8.190 nan 0.000 0.456 10 L N -0.407 120.778 121.223 -0.063 0.000 2.027 10 L HA -0.148 4.192 4.340 -0.000 0.000 0.206 10 L C 2.519 179.353 176.870 -0.060 0.000 1.074 10 L CA 2.034 56.817 54.840 -0.096 0.000 0.745 10 L CB -1.013 40.941 42.059 -0.174 0.000 0.898 10 L HN 0.337 nan 8.230 nan 0.000 0.433 11 H N 0.298 119.380 119.070 0.020 0.000 2.390 11 H HA -0.165 4.391 4.556 -0.000 0.000 0.298 11 H C 2.117 177.468 175.328 0.038 0.000 1.106 11 H CA 1.865 57.930 56.048 0.027 0.000 1.297 11 H CB -0.157 29.618 29.762 0.022 0.000 1.375 11 H HN 0.555 nan 8.280 nan 0.000 0.509 12 E N 0.029 120.316 120.200 0.146 0.000 2.333 12 E HA -0.057 4.293 4.350 -0.000 0.000 0.198 12 E C 2.062 178.723 176.600 0.102 0.000 1.007 12 E CA 0.598 57.058 56.400 0.100 0.000 0.845 12 E CB 0.096 29.825 29.700 0.048 0.000 0.766 12 E HN 0.404 nan 8.360 nan 0.000 0.507 13 A N 1.095 123.968 122.820 0.088 0.000 2.169 13 A HA -0.040 4.280 4.320 -0.000 0.000 0.212 13 A C 0.522 178.238 177.584 0.221 0.000 1.153 13 A CA -0.008 52.094 52.037 0.109 0.000 0.756 13 A CB -0.025 19.002 19.000 0.045 0.000 0.813 13 A HN 0.117 nan 8.150 nan 0.000 0.471 14 E N -0.626 119.680 120.200 0.177 0.000 2.529 14 E HA 0.305 4.655 4.350 -0.000 0.000 0.259 14 E C 1.069 177.739 176.600 0.118 0.000 0.966 14 E CA 0.612 57.094 56.400 0.137 0.000 0.937 14 E CB 0.085 29.860 29.700 0.124 0.000 0.923 14 E HN 0.587 nan 8.360 nan 0.000 0.468 15 G N 2.745 111.569 108.800 0.039 0.000 2.175 15 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.244 15 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.244 15 G C 0.028 174.805 174.900 -0.205 0.000 0.982 15 G CA -0.218 44.829 45.100 -0.089 0.000 0.641 15 G HN 0.674 nan 8.290 nan 0.000 0.527 16 H N -0.369 118.715 119.070 0.023 0.000 2.710 16 H HA 0.524 5.080 4.556 -0.000 0.000 0.361 16 H C 0.223 175.563 175.328 0.020 0.000 1.175 16 H CA -0.753 55.307 56.048 0.021 0.000 1.206 16 H CB 1.385 31.159 29.762 0.021 0.000 1.750 16 H HN 0.012 nan 8.280 nan 0.000 0.553 17 I N 3.047 123.712 120.570 0.157 0.000 2.471 17 I HA 0.017 4.186 4.170 -0.000 0.000 0.286 17 I C 0.735 176.904 176.117 0.087 0.000 1.079 17 I CA 0.046 61.401 61.300 0.092 0.000 1.398 17 I CB 0.294 38.334 38.000 0.068 0.000 1.403 17 I HN 0.239 nan 8.210 nan 0.000 0.530 18 V N 3.320 123.274 119.914 0.067 0.000 3.001 18 V HA 0.735 4.855 4.120 -0.000 0.000 0.314 18 V C -0.129 175.992 176.094 0.046 0.000 1.099 18 V CA -0.527 61.806 62.300 0.055 0.000 0.989 18 V CB 2.054 33.905 31.823 0.046 0.000 1.040 18 V HN 0.702 nan 8.190 nan 0.000 0.434 19 T N 2.101 116.683 114.554 0.047 0.000 2.797 19 T HA 0.496 4.846 4.350 -0.000 0.000 0.279 19 T C -0.761 173.940 174.700 0.001 0.000 0.991 19 T CA -0.199 61.923 62.100 0.036 0.000 0.979 19 T CB 0.995 69.899 68.868 0.059 0.000 0.943 19 T HN 1.088 nan 8.240 nan 0.000 0.444 20 C N 4.350 123.632 119.300 -0.031 0.000 2.322 20 C HA 0.584 5.044 4.460 -0.000 0.000 0.324 20 C C -0.028 174.857 174.990 -0.175 0.000 1.249 20 C CA -0.645 58.313 59.018 -0.100 0.000 1.453 20 C CB -0.388 27.317 27.740 -0.058 0.000 2.145 20 C HN 1.030 nan 8.230 nan 0.000 0.466 21 E N 4.079 124.007 120.200 -0.454 0.000 2.133 21 E HA 0.477 4.827 4.350 -0.000 0.000 0.274 21 E C 0.390 176.794 176.600 -0.327 0.000 0.930 21 E CA -0.180 55.919 56.400 -0.502 0.000 0.770 21 E CB 1.253 30.346 29.700 -1.010 0.000 1.104 21 E HN 0.845 nan 8.360 nan 0.000 0.403 22 T N 1.921 116.398 114.554 -0.128 0.000 2.816 22 T HA 0.170 4.520 4.350 -0.000 0.000 0.282 22 T C 1.005 175.671 174.700 -0.057 0.000 0.993 22 T CA -0.703 61.356 62.100 -0.069 0.000 0.994 22 T CB 0.805 69.688 68.868 0.025 0.000 1.025 22 T HN 0.407 nan 8.240 nan 0.000 0.529 23 N N 0.608 119.290 118.700 -0.029 0.000 2.453 23 N HA -0.037 4.703 4.740 -0.000 0.000 0.183 23 N C 1.532 177.046 175.510 0.007 0.000 1.041 23 N CA 1.364 54.410 53.050 -0.007 0.000 0.900 23 N CB -0.378 38.107 38.487 -0.003 0.000 0.961 23 N HN 0.900 nan 8.380 nan 0.000 0.443 24 T N -3.814 110.749 114.554 0.015 0.000 3.186 24 T HA 0.431 4.781 4.350 -0.000 0.000 0.257 24 T C 1.182 175.899 174.700 0.029 0.000 1.029 24 T CA 0.163 62.279 62.100 0.027 0.000 0.916 24 T CB 0.406 69.296 68.868 0.037 0.000 1.041 24 T HN 0.203 nan 8.240 nan 0.000 0.562 25 G N 1.003 109.811 108.800 0.013 0.000 2.176 25 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.253 25 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.253 25 G C -0.228 174.668 174.900 -0.007 0.000 0.979 25 G CA -0.166 44.937 45.100 0.005 0.000 0.641 25 G HN 0.602 nan 8.290 nan 0.000 0.530 26 E N -0.519 119.687 120.200 0.010 0.000 2.349 26 E HA 0.581 4.931 4.350 -0.000 0.000 0.265 26 E C 0.140 176.677 176.600 -0.106 0.000 1.064 26 E CA -0.326 56.042 56.400 -0.054 0.000 0.886 26 E CB 1.882 31.605 29.700 0.038 0.000 1.036 26 E HN 0.240 nan 8.360 nan 0.000 0.413 27 V N 3.248 123.014 119.914 -0.246 0.000 2.444 27 V HA 0.286 4.406 4.120 -0.000 0.000 0.294 27 V C -1.271 174.648 176.094 -0.292 0.000 1.022 27 V CA -0.775 61.411 62.300 -0.190 0.000 0.850 27 V CB 0.392 32.127 31.823 -0.147 0.000 0.992 27 V HN 0.567 nan 8.190 nan 0.000 0.426 28 Y N 3.975 124.186 120.300 -0.148 0.000 2.334 28 Y HA 0.666 5.216 4.550 -0.000 0.000 0.336 28 Y C 0.303 176.151 175.900 -0.087 0.000 0.960 28 Y CA -0.543 57.483 58.100 -0.123 0.000 1.164 28 Y CB 1.662 40.059 38.460 -0.104 0.000 1.155 28 Y HN 0.545 nan 8.280 nan 0.000 0.478 29 R N 2.182 122.708 120.500 0.042 0.000 2.480 29 R HA 0.824 5.164 4.340 -0.000 0.000 0.306 29 R C -0.473 175.851 176.300 0.041 0.000 0.958 29 R CA -0.366 55.754 56.100 0.033 0.000 0.861 29 R CB 1.259 31.561 30.300 0.003 0.000 1.171 29 R HN 0.902 nan 8.270 nan 0.000 0.445 30 G N 2.288 111.116 108.800 0.047 0.000 2.321 30 G HA2 0.071 4.031 3.960 -0.000 0.000 0.296 30 G HA3 0.071 4.031 3.960 -0.000 0.000 0.296 30 G C -1.756 173.171 174.900 0.045 0.000 1.287 30 G CA -0.937 44.190 45.100 0.044 0.000 0.846 30 G HN 0.473 nan 8.290 nan 0.000 0.508 31 K N 0.242 120.665 120.400 0.039 0.000 2.339 31 K HA 0.416 4.736 4.320 -0.000 0.000 0.286 31 K C -0.421 176.203 176.600 0.040 0.000 1.050 31 K CA -0.584 55.725 56.287 0.037 0.000 0.956 31 K CB 0.805 33.317 32.500 0.021 0.000 0.990 31 K HN 0.404 nan 8.250 nan 0.000 0.475 32 L N 7.230 128.483 121.223 0.051 0.000 2.325 32 L HA 0.082 4.422 4.340 -0.000 0.000 0.284 32 L C 0.683 177.583 176.870 0.051 0.000 1.089 32 L CA 0.141 55.011 54.840 0.050 0.000 0.836 32 L CB 0.433 42.528 42.059 0.060 0.000 1.184 32 L HN 0.741 nan 8.230 nan 0.000 0.444 33 I N 2.790 123.389 120.570 0.048 0.000 2.339 33 I HA 0.147 4.316 4.170 -0.000 0.000 0.245 33 I C 0.777 176.931 176.117 0.061 0.000 1.096 33 I CA 0.791 62.118 61.300 0.045 0.000 1.408 33 I CB -0.766 37.259 38.000 0.042 0.000 1.092 33 I HN 0.762 nan 8.210 nan 0.000 0.423 34 E N -0.073 120.173 120.200 0.076 0.000 2.363 34 E HA 0.605 4.955 4.350 -0.000 0.000 0.281 34 E C -1.709 174.954 176.600 0.106 0.000 0.953 34 E CA -0.577 55.883 56.400 0.100 0.000 0.778 34 E CB 2.430 32.186 29.700 0.093 0.000 1.220 34 E HN 0.073 nan 8.360 nan 0.000 0.431 35 A N 3.594 126.496 122.820 0.137 0.000 2.318 35 A HA 0.521 4.841 4.320 -0.000 0.000 0.317 35 A C -0.481 177.196 177.584 0.154 0.000 1.159 35 A CA -0.580 51.501 52.037 0.072 0.000 0.799 35 A CB 1.081 20.048 19.000 -0.055 0.000 1.194 35 A HN 0.687 nan 8.150 nan 0.000 0.479 36 E N 0.905 121.166 120.200 0.101 0.000 2.351 36 E HA 0.152 4.502 4.350 -0.000 0.000 0.255 36 E C -0.262 176.397 176.600 0.098 0.000 1.188 36 E CA -0.420 56.058 56.400 0.131 0.000 0.940 36 E CB 0.620 30.386 29.700 0.109 0.000 1.094 36 E HN 0.690 nan 8.360 nan 0.000 0.474 37 D N 0.363 120.832 120.400 0.115 0.000 2.263 37 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 37 D C 1.027 177.341 176.300 0.023 0.000 0.971 37 D CA 0.910 54.963 54.000 0.088 0.000 0.867 37 D CB -0.101 40.752 40.800 0.089 0.000 0.929 37 D HN 0.336 nan 8.370 nan 0.000 0.492 38 N N 0.073 118.781 118.700 0.013 0.000 2.322 38 N HA -0.025 4.715 4.740 -0.000 0.000 0.194 38 N C 0.414 175.899 175.510 -0.042 0.000 1.126 38 N CA 0.135 53.179 53.050 -0.010 0.000 0.845 38 N CB -0.183 38.302 38.487 -0.003 0.000 0.976 38 N HN 0.097 nan 8.380 nan 0.000 0.475 39 M N -2.352 117.213 119.600 -0.059 0.000 2.976 39 M HA -0.202 4.278 4.480 -0.000 0.000 0.209 39 M C -1.125 175.103 176.300 -0.120 0.000 0.579 39 M CA 0.254 55.499 55.300 -0.092 0.000 0.783 39 M CB -1.982 30.567 32.600 -0.086 0.000 2.807 39 M HN 0.107 nan 8.290 nan 0.000 0.362 40 N N 1.042 119.668 118.700 -0.122 0.000 2.475 40 N HA 0.316 5.056 4.740 -0.000 0.000 0.267 40 N C -0.447 174.940 175.510 -0.206 0.000 1.169 40 N CA 0.175 53.068 53.050 -0.261 0.000 0.947 40 N CB 0.651 38.975 38.487 -0.272 0.000 1.061 40 N HN 0.254 nan 8.380 nan 0.000 0.466 41 C N 2.126 121.257 119.300 -0.282 0.000 2.379 41 C HA 0.343 4.803 4.460 -0.000 0.000 0.323 41 C C 0.009 174.963 174.990 -0.060 0.000 1.262 41 C CA -0.908 58.032 59.018 -0.130 0.000 1.581 41 C CB 1.081 28.748 27.740 -0.122 0.000 2.221 41 C HN 0.470 nan 8.230 nan 0.000 0.497 42 Q N 3.203 123.058 119.800 0.092 0.000 2.331 42 Q HA 0.558 4.898 4.340 -0.000 0.000 0.257 42 Q C -0.677 175.365 176.000 0.071 0.000 0.957 42 Q CA 0.404 56.303 55.803 0.160 0.000 0.923 42 Q CB 1.539 30.375 28.738 0.164 0.000 1.212 42 Q HN 0.730 nan 8.270 nan 0.000 0.443 43 M N 1.035 120.665 119.600 0.050 0.000 2.591 43 M HA 0.441 4.921 4.480 -0.000 0.000 0.306 43 M C -0.269 176.058 176.300 0.046 0.000 1.190 43 M CA -0.663 54.660 55.300 0.037 0.000 0.889 43 M CB 2.497 35.109 32.600 0.021 0.000 1.728 43 M HN 0.544 nan 8.290 nan 0.000 0.458 44 S N 0.485 116.210 115.700 0.042 0.000 2.599 44 S HA 0.562 5.032 4.470 -0.000 0.000 0.287 44 S C -0.396 174.227 174.600 0.038 0.000 1.105 44 S CA -0.849 57.374 58.200 0.040 0.000 0.899 44 S CB 1.478 64.696 63.200 0.030 0.000 1.100 44 S HN 0.848 nan 8.310 nan 0.000 0.482 45 N N 0.664 119.386 118.700 0.036 0.000 2.667 45 N HA -0.166 4.574 4.740 -0.000 0.000 0.263 45 N C -0.420 175.110 175.510 0.033 0.000 1.038 45 N CA 1.173 54.241 53.050 0.030 0.000 0.749 45 N CB -1.503 36.997 38.487 0.021 0.000 0.892 45 N HN 0.862 nan 8.380 nan 0.000 0.546 46 I N -2.859 117.739 120.570 0.047 0.000 2.676 46 I HA 0.574 4.743 4.170 -0.000 0.000 0.309 46 I C 0.500 176.625 176.117 0.012 0.000 0.990 46 I CA -0.378 60.952 61.300 0.049 0.000 1.168 46 I CB 1.710 39.778 38.000 0.113 0.000 1.343 46 I HN -0.092 nan 8.210 nan 0.000 0.482 47 T N 4.009 118.550 114.554 -0.023 0.000 2.786 47 T HA 0.561 4.911 4.350 -0.000 0.000 0.283 47 T C -0.857 173.728 174.700 -0.191 0.000 0.992 47 T CA -0.475 61.575 62.100 -0.083 0.000 0.954 47 T CB 1.396 70.225 68.868 -0.064 0.000 0.934 47 T HN 0.639 nan 8.240 nan 0.000 0.440 48 V N 3.958 123.669 119.914 -0.337 0.000 2.604 48 V HA 0.699 4.819 4.120 -0.000 0.000 0.305 48 V C -0.627 175.067 176.094 -0.666 0.000 1.043 48 V CA -0.298 61.585 62.300 -0.695 0.000 0.888 48 V CB 2.065 33.207 31.823 -1.135 0.000 0.995 48 V HN 0.937 nan 8.190 nan 0.000 0.429 49 T N 7.249 121.432 114.554 -0.618 0.000 2.788 49 T HA 0.527 4.877 4.350 -0.000 0.000 0.296 49 T C -0.650 173.780 174.700 -0.449 0.000 1.009 49 T CA 0.072 61.931 62.100 -0.402 0.000 0.949 49 T CB 0.429 69.168 68.868 -0.215 0.000 0.946 49 T HN 0.585 nan 8.240 nan 0.000 0.453 50 Y N 1.282 121.497 120.300 -0.141 0.000 2.260 50 Y HA 0.253 4.803 4.550 -0.000 0.000 0.339 50 Y C 2.195 178.053 175.900 -0.070 0.000 1.317 50 Y CA -0.801 57.234 58.100 -0.110 0.000 1.514 50 Y CB 0.584 38.998 38.460 -0.077 0.000 1.382 50 Y HN 0.484 nan 8.280 nan 0.000 0.581 51 R N 0.623 121.213 120.500 0.150 0.000 2.127 51 R HA -0.182 4.158 4.340 -0.000 0.000 0.238 51 R C 0.642 176.973 176.300 0.052 0.000 1.134 51 R CA 1.957 58.099 56.100 0.070 0.000 0.975 51 R CB -0.363 29.977 30.300 0.067 0.000 0.865 51 R HN 0.881 nan 8.270 nan 0.000 0.447 52 D N -1.951 118.488 120.400 0.064 0.000 2.328 52 D HA 0.093 4.733 4.640 -0.000 0.000 0.226 52 D C 1.058 177.380 176.300 0.037 0.000 1.066 52 D CA 0.729 54.752 54.000 0.040 0.000 0.861 52 D CB 0.448 41.265 40.800 0.029 0.000 0.912 52 D HN 0.369 nan 8.370 nan 0.000 0.521 53 G N 0.661 109.485 108.800 0.039 0.000 2.213 53 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.236 53 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.236 53 G C 0.390 175.306 174.900 0.027 0.000 0.991 53 G CA -0.035 45.077 45.100 0.019 0.000 0.629 53 G HN 0.622 nan 8.290 nan 0.000 0.517 54 R N 0.624 121.169 120.500 0.074 0.000 2.570 54 R HA 0.420 4.760 4.340 -0.000 0.000 0.277 54 R C -0.179 176.170 176.300 0.082 0.000 1.039 54 R CA 0.169 56.327 56.100 0.096 0.000 1.065 54 R CB 0.420 30.803 30.300 0.138 0.000 0.964 54 R HN 0.117 nan 8.270 nan 0.000 0.428 55 V N 3.968 123.899 119.914 0.029 0.000 2.435 55 V HA 0.722 4.842 4.120 -0.000 0.000 0.290 55 V C -0.064 176.027 176.094 -0.004 0.000 1.030 55 V CA -0.339 61.935 62.300 -0.043 0.000 0.881 55 V CB 1.284 33.077 31.823 -0.050 0.000 0.983 55 V HN 1.011 nan 8.190 nan 0.000 0.445 56 A N 4.300 127.088 122.820 -0.054 0.000 2.569 56 A HA 0.874 5.194 4.320 -0.000 0.000 0.290 56 A C -1.177 176.385 177.584 -0.037 0.000 1.136 56 A CA -0.766 51.279 52.037 0.014 0.000 0.710 56 A CB 2.014 21.107 19.000 0.156 0.000 1.303 56 A HN 0.697 nan 8.150 nan 0.000 0.413 57 Q N -0.094 119.711 119.800 0.008 0.000 2.356 57 Q HA 0.704 5.043 4.340 -0.000 0.000 0.270 57 Q C -1.659 174.363 176.000 0.037 0.000 1.058 57 Q CA -0.389 55.418 55.803 0.006 0.000 0.802 57 Q CB 2.519 31.261 28.738 0.007 0.000 1.303 57 Q HN 0.616 nan 8.270 nan 0.000 0.444 58 L N 1.438 122.691 121.223 0.050 0.000 2.401 58 L HA 0.349 4.689 4.340 -0.000 0.000 0.266 58 L C 0.909 177.817 176.870 0.062 0.000 0.991 58 L CA -0.510 54.375 54.840 0.075 0.000 0.818 58 L CB 2.019 44.151 42.059 0.122 0.000 1.321 58 L HN 0.714 nan 8.230 nan 0.000 0.413 59 E N 1.010 121.242 120.200 0.053 0.000 2.072 59 E HA -0.140 4.209 4.350 -0.000 0.000 0.190 59 E C 0.178 176.805 176.600 0.046 0.000 0.982 59 E CA 0.933 57.357 56.400 0.041 0.000 0.803 59 E CB 0.373 30.092 29.700 0.032 0.000 0.755 59 E HN 0.507 nan 8.360 nan 0.000 0.453 60 Q N 0.343 120.176 119.800 0.054 0.000 2.284 60 Q HA 0.370 4.710 4.340 -0.000 0.000 0.269 60 Q C -1.429 174.613 176.000 0.070 0.000 1.026 60 Q CA -0.622 55.214 55.803 0.055 0.000 0.831 60 Q CB 2.168 30.930 28.738 0.039 0.000 1.322 60 Q HN 0.010 nan 8.270 nan 0.000 0.419 61 V N 0.786 120.742 119.914 0.070 0.000 3.040 61 V HA 0.703 4.823 4.120 -0.000 0.000 0.312 61 V C -1.797 174.346 176.094 0.082 0.000 1.115 61 V CA -0.811 61.523 62.300 0.056 0.000 0.998 61 V CB 1.992 33.810 31.823 -0.008 0.000 1.042 61 V HN 0.850 nan 8.190 nan 0.000 0.433 62 Y N 4.033 124.274 120.300 -0.099 0.000 2.338 62 Y HA 0.754 5.304 4.550 -0.000 0.000 0.328 62 Y C -0.836 174.970 175.900 -0.157 0.000 0.965 62 Y CA -1.668 56.373 58.100 -0.098 0.000 1.208 62 Y CB 1.412 39.837 38.460 -0.057 0.000 1.132 62 Y HN 0.638 nan 8.280 nan 0.000 0.469 63 I N 7.119 127.421 120.570 -0.447 0.000 2.354 63 I HA 0.380 4.550 4.170 -0.000 0.000 0.286 63 I C -0.004 175.816 176.117 -0.495 0.000 1.007 63 I CA -0.797 60.232 61.300 -0.451 0.000 1.167 63 I CB 1.060 38.796 38.000 -0.440 0.000 1.320 63 I HN 0.552 nan 8.210 nan 0.000 0.458 64 R N 3.834 124.084 120.500 -0.417 0.000 2.594 64 R HA 0.236 4.576 4.340 -0.000 0.000 0.272 64 R C 1.307 177.474 176.300 -0.223 0.000 1.074 64 R CA -0.038 55.852 56.100 -0.350 0.000 1.105 64 R CB 0.455 30.628 30.300 -0.212 0.000 1.008 64 R HN 0.776 nan 8.270 nan 0.000 0.472 65 G N 1.268 109.959 108.800 -0.182 0.000 2.469 65 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.219 65 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.219 65 G C 1.432 176.279 174.900 -0.088 0.000 1.150 65 G CA 1.117 46.145 45.100 -0.121 0.000 0.763 65 G HN 0.843 nan 8.290 nan 0.000 0.561 66 C N -0.524 118.731 119.300 -0.075 0.000 2.466 66 C HA 0.355 4.814 4.460 -0.000 0.000 0.283 66 C C 2.047 177.007 174.990 -0.050 0.000 1.472 66 C CA 0.152 59.141 59.018 -0.049 0.000 1.765 66 C CB -0.395 27.324 27.740 -0.036 0.000 1.724 66 C HN 0.173 nan 8.230 nan 0.000 0.560 67 K N 0.825 121.181 120.400 -0.073 0.000 2.358 67 K HA 0.404 4.724 4.320 -0.000 0.000 0.197 67 K C 0.388 176.945 176.600 -0.071 0.000 1.025 67 K CA 0.111 56.359 56.287 -0.065 0.000 1.104 67 K CB 0.290 32.740 32.500 -0.082 0.000 0.855 67 K HN 0.579 nan 8.250 nan 0.000 0.531 68 I N 1.322 121.843 120.570 -0.081 0.000 2.396 68 I HA 0.197 4.367 4.170 -0.000 0.000 0.292 68 I C 1.744 177.826 176.117 -0.057 0.000 0.999 68 I CA -0.276 60.970 61.300 -0.090 0.000 1.310 68 I CB 1.602 39.542 38.000 -0.100 0.000 1.404 68 I HN -0.021 nan 8.210 nan 0.000 0.496 69 R N 5.773 126.223 120.500 -0.083 0.000 2.064 69 R HA 0.118 4.457 4.340 -0.000 0.000 0.221 69 R C -0.366 176.000 176.300 0.111 0.000 1.136 69 R CA 0.981 57.082 56.100 0.001 0.000 0.980 69 R CB 0.430 30.726 30.300 -0.007 0.000 0.876 69 R HN 0.604 nan 8.270 nan 0.000 0.437 70 F N -1.564 118.380 119.950 -0.009 0.000 2.713 70 F HA 0.548 5.075 4.527 -0.000 0.000 0.311 70 F C -1.985 173.807 175.800 -0.013 0.000 1.141 70 F CA -1.531 56.461 58.000 -0.014 0.000 0.939 70 F CB 0.943 39.937 39.000 -0.011 0.000 1.325 70 F HN -0.276 nan 8.300 nan 0.000 0.453 71 L N 2.526 123.915 121.223 0.277 0.000 2.362 71 L HA 0.637 4.977 4.340 -0.000 0.000 0.271 71 L C -0.735 176.295 176.870 0.267 0.000 1.002 71 L CA -0.619 54.317 54.840 0.160 0.000 0.818 71 L CB 2.129 44.221 42.059 0.054 0.000 1.298 71 L HN 0.597 nan 8.230 nan 0.000 0.420 72 I N 3.589 124.284 120.570 0.209 0.000 2.339 72 I HA 0.415 4.585 4.170 -0.000 0.000 0.290 72 I C -0.614 175.549 176.117 0.076 0.000 0.994 72 I CA -0.406 60.987 61.300 0.156 0.000 1.191 72 I CB 1.127 39.225 38.000 0.165 0.000 1.343 72 I HN 0.331 nan 8.210 nan 0.000 0.458 73 L N 7.166 128.413 121.223 0.041 0.000 2.330 73 L HA 0.564 4.904 4.340 -0.000 0.000 0.271 73 L C -2.091 174.768 176.870 -0.018 0.000 1.013 73 L CA -2.030 52.815 54.840 0.008 0.000 0.816 73 L CB 1.295 43.349 42.059 -0.009 0.000 1.287 73 L HN 0.352 nan 8.230 nan 0.000 0.435 74 P HA 0.184 nan 4.420 nan 0.000 0.265 74 P C -1.054 176.196 177.300 -0.084 0.000 1.193 74 P CA 0.329 63.379 63.100 -0.083 0.000 0.765 74 P CB 0.636 32.211 31.700 -0.209 0.000 0.823 75 D N 0.000 120.368 120.400 -0.054 0.000 0.000 75 D HA 0.000 4.640 4.640 -0.000 0.000 0.000 75 D CA 0.000 53.975 54.000 -0.042 0.000 0.000 75 D CB 0.000 40.771 40.800 -0.048 0.000 0.000 75 D HN 0.000 nan 8.370 nan 0.000 0.000