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 1c9s_1_O 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 0.000 174.728 174.700 0.047 0.000 0.000 5 T CA 0.000 62.122 62.100 0.037 0.000 0.000 5 T CB 0.000 68.881 68.868 0.022 0.000 0.000 6 N N 1.063 119.797 118.700 0.055 0.000 2.389 6 N HA 0.383 5.127 4.740 0.006 0.000 0.260 6 N C -0.285 175.283 175.510 0.096 0.000 1.191 6 N CA -0.269 52.823 53.050 0.070 0.000 0.885 6 N CB 0.528 39.049 38.487 0.056 0.000 1.162 6 N HN 0.244 nan 8.380 nan 0.000 0.512 7 S N 0.068 115.836 115.700 0.114 0.000 2.589 7 S HA 0.006 4.480 4.470 0.006 0.000 0.265 7 S C 0.077 174.797 174.600 0.201 0.000 1.342 7 S CA -0.302 57.986 58.200 0.148 0.000 1.005 7 S CB 0.716 64.024 63.200 0.180 0.000 0.909 7 S HN 0.278 nan 8.310 nan 0.000 0.555 8 D N 0.463 120.982 120.400 0.198 0.000 2.364 8 D HA 0.299 4.943 4.640 0.006 0.000 0.236 8 D C -0.260 176.189 176.300 0.248 0.000 1.221 8 D CA 0.595 54.690 54.000 0.159 0.000 0.891 8 D CB 0.324 41.195 40.800 0.118 0.000 1.190 8 D HN 0.366 nan 8.370 nan 0.000 0.449 9 F N -1.383 118.585 119.950 0.029 0.000 2.692 9 F HA 0.622 5.153 4.527 0.007 0.000 0.320 9 F C -0.913 174.833 175.800 -0.090 0.000 1.123 9 F CA -1.173 56.785 58.000 -0.070 0.000 0.961 9 F CB 0.765 39.728 39.000 -0.061 0.000 1.383 9 F HN 0.100 nan 8.300 nan 0.000 0.483 10 V N -0.640 119.303 119.914 0.049 0.000 2.914 10 V HA 0.882 5.006 4.120 0.006 0.000 0.314 10 V C -1.367 174.804 176.094 0.128 0.000 1.084 10 V CA -1.088 61.192 62.300 -0.035 0.000 0.963 10 V CB 1.294 33.051 31.823 -0.109 0.000 1.025 10 V HN 0.865 nan 8.190 nan 0.000 0.432 11 V N 4.507 124.463 119.914 0.071 0.000 2.417 11 V HA 0.595 4.718 4.120 0.006 0.000 0.291 11 V C -0.355 175.756 176.094 0.028 0.000 1.024 11 V CA -0.249 62.111 62.300 0.101 0.000 0.861 11 V CB 1.334 33.237 31.823 0.133 0.000 0.985 11 V HN 0.809 nan 8.190 nan 0.000 0.436 12 I N 4.713 125.303 120.570 0.034 0.000 2.447 12 I HA 0.469 4.642 4.170 0.006 0.000 0.287 12 I C -0.216 175.937 176.117 0.061 0.000 1.023 12 I CA -0.414 60.902 61.300 0.027 0.000 1.083 12 I CB 1.780 39.779 38.000 -0.001 0.000 1.245 12 I HN 0.488 nan 8.210 nan 0.000 0.434 13 K N 5.619 126.084 120.400 0.109 0.000 2.265 13 K HA 0.746 5.069 4.320 0.006 0.000 0.267 13 K C -0.432 176.218 176.600 0.084 0.000 0.994 13 K CA -0.538 55.812 56.287 0.106 0.000 0.860 13 K CB 1.405 33.996 32.500 0.152 0.000 1.099 13 K HN 0.729 nan 8.250 nan 0.000 0.448 14 A N 5.220 128.068 122.820 0.046 0.000 2.454 14 A HA 0.223 4.546 4.320 0.006 0.000 0.260 14 A C 0.491 178.093 177.584 0.031 0.000 1.106 14 A CA -0.291 51.765 52.037 0.032 0.000 0.780 14 A CB -0.013 18.996 19.000 0.015 0.000 1.044 14 A HN 0.928 nan 8.150 nan 0.000 0.498 15 L N 1.665 122.908 121.223 0.033 0.000 2.667 15 L HA 0.243 4.586 4.340 0.006 0.000 0.232 15 L C 0.711 177.589 176.870 0.012 0.000 1.138 15 L CA 0.227 55.081 54.840 0.022 0.000 0.921 15 L CB -0.467 41.612 42.059 0.033 0.000 1.180 15 L HN 0.966 nan 8.230 nan 0.000 0.487 16 E N -2.262 117.945 120.200 0.011 0.000 2.437 16 E HA 0.256 4.610 4.350 0.006 0.000 0.280 16 E C -1.549 175.053 176.600 0.003 0.000 1.044 16 E CA -0.953 55.450 56.400 0.005 0.000 0.826 16 E CB 1.074 30.778 29.700 0.006 0.000 1.358 16 E HN -0.239 nan 8.360 nan 0.000 0.459 17 D N -0.191 120.210 120.400 0.000 0.000 2.382 17 D HA 0.361 5.005 4.640 0.006 0.000 0.240 17 D C 1.003 177.301 176.300 -0.004 0.000 1.146 17 D CA 1.859 55.858 54.000 -0.002 0.000 0.897 17 D CB 1.101 41.900 40.800 -0.002 0.000 1.197 17 D HN 0.853 nan 8.370 nan 0.000 0.432 18 G N 0.421 109.216 108.800 -0.008 0.000 2.143 18 G HA2 -0.257 3.706 3.960 0.006 0.000 0.249 18 G HA3 -0.257 3.706 3.960 0.006 0.000 0.249 18 G C 0.405 175.294 174.900 -0.018 0.000 0.981 18 G CA 0.146 45.238 45.100 -0.013 0.000 0.665 18 G HN 0.510 nan 8.290 nan 0.000 0.528 19 V N 1.039 120.943 119.914 -0.016 0.000 2.814 19 V HA 0.099 4.223 4.120 0.006 0.000 0.307 19 V C 0.804 176.873 176.094 -0.041 0.000 1.089 19 V CA 0.503 62.790 62.300 -0.022 0.000 1.212 19 V CB 0.840 32.655 31.823 -0.013 0.000 0.912 19 V HN 0.463 nan 8.190 nan 0.000 0.497 20 N N 3.007 121.673 118.700 -0.057 0.000 2.407 20 N HA 0.406 5.149 4.740 0.006 0.000 0.277 20 N C -1.162 174.278 175.510 -0.117 0.000 0.995 20 N CA -0.509 52.483 53.050 -0.096 0.000 0.903 20 N CB 2.185 40.606 38.487 -0.109 0.000 1.218 20 N HN 0.393 nan 8.380 nan 0.000 0.487 21 V N 4.751 124.589 119.914 -0.127 0.000 2.318 21 V HA 0.395 4.519 4.120 0.006 0.000 0.271 21 V C 0.228 176.200 176.094 -0.204 0.000 1.030 21 V CA -0.445 61.775 62.300 -0.132 0.000 0.844 21 V CB 0.424 32.199 31.823 -0.080 0.000 1.015 21 V HN 0.522 nan 8.190 nan 0.000 0.460 22 I N 3.968 124.366 120.570 -0.287 0.000 2.354 22 I HA 0.535 4.709 4.170 0.006 0.000 0.292 22 I C 0.996 176.882 176.117 -0.386 0.000 0.989 22 I CA -0.308 60.715 61.300 -0.462 0.000 1.188 22 I CB 1.654 39.161 38.000 -0.822 0.000 1.342 22 I HN 0.641 nan 8.210 nan 0.000 0.457 23 G N 6.746 115.310 108.800 -0.394 0.000 2.339 23 G HA2 0.551 4.515 3.960 0.006 0.000 0.287 23 G HA3 0.551 4.515 3.960 0.006 0.000 0.287 23 G C -0.771 173.925 174.900 -0.339 0.000 1.163 23 G CA -0.346 44.543 45.100 -0.352 0.000 0.872 23 G HN 0.305 nan 8.290 nan 0.000 0.464 24 L N 2.006 123.221 121.223 -0.013 0.000 2.309 24 L HA 0.368 4.712 4.340 0.006 0.000 0.282 24 L C 1.198 178.246 176.870 0.297 0.000 1.036 24 L CA -0.505 54.443 54.840 0.180 0.000 0.806 24 L CB 1.725 43.908 42.059 0.207 0.000 1.220 24 L HN 0.670 nan 8.230 nan 0.000 0.429 25 T N 0.311 115.078 114.554 0.354 0.000 2.908 25 T HA 0.141 4.495 4.350 0.006 0.000 0.301 25 T C 0.383 175.202 174.700 0.198 0.000 1.019 25 T CA -0.531 61.766 62.100 0.327 0.000 1.152 25 T CB 0.275 69.296 68.868 0.254 0.000 0.966 25 T HN 0.572 nan 8.240 nan 0.000 0.540 26 R N 1.804 122.396 120.500 0.153 0.000 2.643 26 R HA 0.502 4.846 4.340 0.006 0.000 0.270 26 R C 0.848 177.178 176.300 0.051 0.000 1.061 26 R CA 1.007 57.156 56.100 0.081 0.000 1.107 26 R CB -0.322 29.996 30.300 0.031 0.000 0.999 26 R HN 1.189 nan 8.270 nan 0.000 0.460 27 G N 1.048 109.869 108.800 0.035 0.000 2.298 27 G HA2 -0.017 3.947 3.960 0.006 0.000 0.309 27 G HA3 -0.017 3.947 3.960 0.006 0.000 0.309 27 G C -0.000 174.915 174.900 0.026 0.000 1.279 27 G CA -0.160 44.953 45.100 0.022 0.000 1.042 27 G HN 0.696 nan 8.290 nan 0.000 0.480 28 A N -0.796 122.037 122.820 0.021 0.000 2.014 28 A HA 0.358 4.682 4.320 0.006 0.000 0.218 28 A C 1.017 178.617 177.584 0.026 0.000 1.163 28 A CA 2.464 54.513 52.037 0.019 0.000 0.652 28 A CB -0.319 18.689 19.000 0.013 0.000 0.808 28 A HN 0.855 nan 8.150 nan 0.000 0.449 29 D N -0.888 119.533 120.400 0.035 0.000 2.181 29 D HA 0.469 5.113 4.640 0.006 0.000 0.248 29 D C -0.933 175.403 176.300 0.061 0.000 1.020 29 D CA 0.102 54.127 54.000 0.041 0.000 0.891 29 D CB 1.171 41.996 40.800 0.042 0.000 1.187 29 D HN -0.057 nan 8.370 nan 0.000 0.443 30 T N 4.017 118.604 114.554 0.056 0.000 3.060 30 T HA 0.421 4.775 4.350 0.006 0.000 0.367 30 T C -0.037 174.705 174.700 0.070 0.000 1.229 30 T CA -0.774 61.375 62.100 0.082 0.000 1.104 30 T CB 0.253 69.166 68.868 0.075 0.000 1.083 30 T HN 0.396 nan 8.240 nan 0.000 0.524 31 R N 0.814 121.383 120.500 0.115 0.000 2.950 31 R HA 0.758 5.102 4.340 0.006 0.000 0.253 31 R C -1.247 175.231 176.300 0.296 0.000 1.168 31 R CA -0.985 55.161 56.100 0.077 0.000 1.014 31 R CB 0.881 31.214 30.300 0.055 0.000 1.228 31 R HN 0.088 nan 8.270 nan 0.000 0.487 32 F N 1.584 121.553 119.950 0.032 0.000 2.396 32 F HA 0.251 4.782 4.527 0.007 0.000 0.343 32 F C 1.138 176.958 175.800 0.034 0.000 1.104 32 F CA -1.046 56.944 58.000 -0.018 0.000 1.161 32 F CB 1.060 40.033 39.000 -0.044 0.000 1.146 32 F HN 0.818 nan 8.300 nan 0.000 0.522 33 H N -1.115 118.100 119.070 0.241 0.000 2.874 33 H HA 0.286 4.845 4.556 0.006 0.000 0.264 33 H C -0.480 174.966 175.328 0.197 0.000 1.007 33 H CA 0.043 56.199 56.048 0.180 0.000 1.207 33 H CB 0.238 30.089 29.762 0.148 0.000 1.487 33 H HN 0.567 nan 8.280 nan 0.000 0.505 34 H N -0.402 118.509 119.070 -0.266 0.000 3.140 34 H HA 0.472 5.032 4.556 0.006 0.000 0.336 34 H C -1.760 173.439 175.328 -0.216 0.000 1.142 34 H CA -0.690 55.281 56.048 -0.128 0.000 1.308 34 H CB 1.870 31.624 29.762 -0.013 0.000 1.970 34 H HN 0.156 nan 8.280 nan 0.000 0.521 35 S N 3.349 118.555 115.700 -0.824 0.000 2.596 35 S HA 0.314 4.788 4.470 0.006 0.000 0.318 35 S C -0.959 173.207 174.600 -0.723 0.000 1.097 35 S CA -0.687 57.141 58.200 -0.619 0.000 1.080 35 S CB 0.771 63.760 63.200 -0.352 0.000 0.991 35 S HN 0.632 nan 8.310 nan 0.000 0.471 36 E N 3.493 123.447 120.200 -0.410 0.000 2.194 36 E HA 0.354 4.708 4.350 0.006 0.000 0.284 36 E C -0.999 175.538 176.600 -0.105 0.000 1.035 36 E CA -0.303 56.013 56.400 -0.138 0.000 0.836 36 E CB 0.535 30.280 29.700 0.075 0.000 1.070 36 E HN 0.386 nan 8.360 nan 0.000 0.401 37 K N 3.817 124.173 120.400 -0.074 0.000 2.248 37 K HA 0.394 4.718 4.320 0.006 0.000 0.281 37 K C -0.723 175.863 176.600 -0.023 0.000 1.054 37 K CA -0.150 56.106 56.287 -0.051 0.000 0.903 37 K CB 0.827 33.300 32.500 -0.045 0.000 1.077 37 K HN 0.458 nan 8.250 nan 0.000 0.474 38 L N 2.619 123.829 121.223 -0.021 0.000 2.329 38 L HA 0.394 4.738 4.340 0.006 0.000 0.279 38 L C -0.112 176.754 176.870 -0.007 0.000 1.014 38 L CA -1.047 53.788 54.840 -0.009 0.000 0.814 38 L CB 1.510 43.566 42.059 -0.006 0.000 1.257 38 L HN 0.547 nan 8.230 nan 0.000 0.424 39 D N 1.619 122.017 120.400 -0.003 0.000 2.348 39 D HA 0.103 4.746 4.640 0.006 0.000 0.249 39 D C -0.049 176.251 176.300 0.001 0.000 1.110 39 D CA -0.417 53.582 54.000 -0.002 0.000 0.967 39 D CB 1.194 41.993 40.800 -0.001 0.000 1.139 39 D HN 0.302 nan 8.370 nan 0.000 0.466 40 K N 0.010 120.411 120.400 0.001 0.000 2.472 40 K HA 0.179 4.502 4.320 0.006 0.000 0.280 40 K C 0.866 177.467 176.600 0.002 0.000 1.028 40 K CA 0.770 57.058 56.287 0.002 0.000 1.045 40 K CB -0.040 32.460 32.500 0.000 0.000 0.902 40 K HN 0.601 nan 8.250 nan 0.000 0.478 41 G N 2.920 111.723 108.800 0.005 0.000 2.213 41 G HA2 -0.249 3.715 3.960 0.006 0.000 0.236 41 G HA3 -0.249 3.715 3.960 0.006 0.000 0.236 41 G C -0.199 174.705 174.900 0.007 0.000 0.991 41 G CA 0.057 45.158 45.100 0.002 0.000 0.629 41 G HN 0.671 nan 8.290 nan 0.000 0.517 42 E N -0.003 120.202 120.200 0.008 0.000 2.366 42 E HA 0.506 4.859 4.350 0.006 0.000 0.266 42 E C -0.219 176.391 176.600 0.017 0.000 1.051 42 E CA -0.300 56.105 56.400 0.009 0.000 0.884 42 E CB 1.964 31.667 29.700 0.005 0.000 1.006 42 E HN 0.123 nan 8.360 nan 0.000 0.417 43 V N 3.590 123.514 119.914 0.016 0.000 2.555 43 V HA 0.333 4.456 4.120 0.006 0.000 0.302 43 V C -0.802 175.300 176.094 0.013 0.000 1.038 43 V CA -0.799 61.516 62.300 0.025 0.000 0.887 43 V CB 1.607 33.449 31.823 0.031 0.000 0.991 43 V HN 0.415 nan 8.190 nan 0.000 0.434 44 L N 6.308 127.541 121.223 0.015 0.000 2.356 44 L HA 0.702 5.046 4.340 0.006 0.000 0.277 44 L C -0.906 175.969 176.870 0.008 0.000 0.996 44 L CA 0.056 54.898 54.840 0.003 0.000 0.822 44 L CB 1.548 43.608 42.059 0.000 0.000 1.256 44 L HN 0.568 nan 8.230 nan 0.000 0.413 45 I N 5.308 125.871 120.570 -0.012 0.000 2.382 45 I HA 0.745 4.918 4.170 0.006 0.000 0.286 45 I C -0.218 175.881 176.117 -0.030 0.000 1.002 45 I CA -0.201 61.097 61.300 -0.003 0.000 1.135 45 I CB 1.676 39.617 38.000 -0.098 0.000 1.288 45 I HN 0.733 nan 8.210 nan 0.000 0.448 46 A N 5.900 128.730 122.820 0.015 0.000 2.371 46 A HA 0.709 5.032 4.320 0.006 0.000 0.311 46 A C -0.685 176.880 177.584 -0.032 0.000 1.068 46 A CA -0.622 51.394 52.037 -0.035 0.000 0.744 46 A CB 1.213 20.172 19.000 -0.068 0.000 1.239 46 A HN 0.664 nan 8.150 nan 0.000 0.435 47 Q N 0.396 120.181 119.800 -0.026 0.000 2.256 47 Q HA 0.484 4.828 4.340 0.006 0.000 0.232 47 Q C -1.144 174.768 176.000 -0.146 0.000 0.965 47 Q CA -0.261 55.543 55.803 0.001 0.000 0.908 47 Q CB 0.929 29.712 28.738 0.075 0.000 1.209 47 Q HN 0.652 nan 8.270 nan 0.000 0.489 48 F N 0.697 120.701 119.950 0.090 0.000 2.418 48 F HA 0.211 4.741 4.527 0.005 0.000 0.341 48 F C 1.040 176.881 175.800 0.068 0.000 1.120 48 F CA 0.134 58.178 58.000 0.073 0.000 1.232 48 F CB 0.869 39.900 39.000 0.051 0.000 1.175 48 F HN 0.508 nan 8.300 nan 0.000 0.569 49 T N -2.159 112.547 114.554 0.254 0.000 2.654 49 T HA 0.254 4.608 4.350 0.006 0.000 0.289 49 T C 0.794 175.550 174.700 0.094 0.000 1.062 49 T CA -0.684 61.507 62.100 0.152 0.000 1.041 49 T CB 1.261 70.213 68.868 0.140 0.000 1.417 49 T HN 0.639 nan 8.240 nan 0.000 0.510 50 E N -0.155 120.058 120.200 0.023 0.000 2.097 50 E HA -0.272 4.082 4.350 0.006 0.000 0.196 50 E C 1.385 177.814 176.600 -0.285 0.000 1.000 50 E CA 1.862 58.178 56.400 -0.140 0.000 0.804 50 E CB -0.215 29.353 29.700 -0.220 0.000 0.740 50 E HN 0.753 nan 8.360 nan 0.000 0.454 51 H N -1.602 117.460 119.070 -0.013 0.000 2.595 51 H HA 0.204 4.764 4.556 0.006 0.000 0.265 51 H C -0.296 175.053 175.328 0.035 0.000 0.953 51 H CA 0.808 56.803 56.048 -0.088 0.000 1.197 51 H CB 1.000 30.587 29.762 -0.292 0.000 1.438 51 H HN -0.101 nan 8.280 nan 0.000 0.531 52 T N -0.027 114.668 114.554 0.236 0.000 2.833 52 T HA 0.205 4.558 4.350 0.006 0.000 0.297 52 T C 0.443 175.359 174.700 0.360 0.000 1.015 52 T CA -0.458 61.855 62.100 0.355 0.000 0.963 52 T CB 1.259 70.332 68.868 0.343 0.000 0.955 52 T HN 0.279 nan 8.240 nan 0.000 0.449 53 S N 0.991 116.881 115.700 0.316 0.000 2.603 53 S HA 0.663 5.136 4.470 0.006 0.000 0.232 53 S C 0.415 175.182 174.600 0.277 0.000 1.016 53 S CA -0.363 57.991 58.200 0.257 0.000 0.976 53 S CB 0.483 63.740 63.200 0.095 0.000 0.921 53 S HN 0.868 nan 8.310 nan 0.000 0.516 54 A N 0.863 123.908 122.820 0.375 0.000 2.566 54 A HA 0.752 5.075 4.320 0.006 0.000 0.297 54 A C -1.352 176.378 177.584 0.243 0.000 1.059 54 A CA -0.720 51.524 52.037 0.345 0.000 0.691 54 A CB 0.960 20.072 19.000 0.186 0.000 1.282 54 A HN 0.375 nan 8.150 nan 0.000 0.401 55 I N 1.271 121.952 120.570 0.185 0.000 2.509 55 I HA 0.501 4.674 4.170 0.006 0.000 0.293 55 I C -0.092 176.020 176.117 -0.007 0.000 1.020 55 I CA -0.555 60.750 61.300 0.008 0.000 1.088 55 I CB 2.265 40.211 38.000 -0.091 0.000 1.267 55 I HN 0.691 nan 8.210 nan 0.000 0.430 56 K N 5.463 125.810 120.400 -0.087 0.000 2.345 56 K HA 0.689 5.013 4.320 0.006 0.000 0.255 56 K C -1.698 174.839 176.600 -0.105 0.000 0.934 56 K CA -0.540 55.701 56.287 -0.076 0.000 0.801 56 K CB 1.980 34.429 32.500 -0.084 0.000 1.137 56 K HN 0.404 nan 8.250 nan 0.000 0.424 57 V N 5.034 124.911 119.914 -0.061 0.000 2.384 57 V HA 0.472 4.595 4.120 0.006 0.000 0.287 57 V C -0.477 175.593 176.094 -0.040 0.000 1.020 57 V CA -0.825 61.439 62.300 -0.060 0.000 0.850 57 V CB 1.324 33.121 31.823 -0.042 0.000 0.987 57 V HN 0.769 nan 8.190 nan 0.000 0.436 58 R N 3.111 123.583 120.500 -0.047 0.000 2.494 58 R HA 0.806 5.149 4.340 0.006 0.000 0.305 58 R C 0.289 176.578 176.300 -0.019 0.000 0.959 58 R CA -0.175 55.910 56.100 -0.025 0.000 0.864 58 R CB 1.976 32.262 30.300 -0.024 0.000 1.159 58 R HN 1.117 nan 8.270 nan 0.000 0.446 59 G N 1.730 110.526 108.800 -0.006 0.000 2.612 59 G HA2 -0.196 3.768 3.960 0.006 0.000 0.686 59 G HA3 -0.196 3.768 3.960 0.006 0.000 0.686 59 G C -1.228 173.675 174.900 0.005 0.000 1.274 59 G CA -0.965 44.134 45.100 -0.002 0.000 0.849 59 G HN 0.534 nan 8.290 nan 0.000 0.595 60 K N 0.250 120.657 120.400 0.011 0.000 2.349 60 K HA 0.639 4.963 4.320 0.006 0.000 0.288 60 K C 0.275 176.894 176.600 0.032 0.000 1.058 60 K CA 0.366 56.666 56.287 0.022 0.000 0.953 60 K CB 0.364 32.877 32.500 0.022 0.000 0.997 60 K HN 1.667 nan 8.250 nan 0.000 0.477 61 A N 4.114 126.962 122.820 0.047 0.000 2.604 61 A HA 0.304 4.628 4.320 0.006 0.000 0.295 61 A C -2.206 175.450 177.584 0.119 0.000 1.067 61 A CA -0.750 51.328 52.037 0.069 0.000 0.683 61 A CB 0.792 19.813 19.000 0.035 0.000 1.281 61 A HN 0.732 nan 8.150 nan 0.000 0.407 62 Y N 1.685 121.985 120.300 -0.001 0.000 2.328 62 Y HA 0.749 5.301 4.550 0.004 0.000 0.337 62 Y C -0.763 175.139 175.900 0.003 0.000 1.008 62 Y CA -0.635 57.467 58.100 0.002 0.000 1.129 62 Y CB 0.851 39.313 38.460 0.004 0.000 1.185 62 Y HN 0.543 nan 8.280 nan 0.000 0.476 63 I N 6.390 126.677 120.570 -0.471 0.000 2.498 63 I HA 0.338 4.512 4.170 0.006 0.000 0.290 63 I C -1.056 174.788 176.117 -0.456 0.000 1.032 63 I CA -0.818 60.288 61.300 -0.324 0.000 1.073 63 I CB 2.075 39.973 38.000 -0.169 0.000 1.251 63 I HN 0.542 nan 8.210 nan 0.000 0.426 64 Q N 4.518 124.140 119.800 -0.298 0.000 2.333 64 Q HA 0.603 4.946 4.340 0.006 0.000 0.267 64 Q C -0.450 175.448 176.000 -0.170 0.000 1.012 64 Q CA -0.722 54.948 55.803 -0.222 0.000 0.824 64 Q CB 2.800 31.468 28.738 -0.116 0.000 1.290 64 Q HN 0.782 nan 8.270 nan 0.000 0.449 65 T N -2.388 112.057 114.554 -0.181 0.000 2.742 65 T HA 0.353 4.706 4.350 0.006 0.000 0.282 65 T C 0.650 175.187 174.700 -0.271 0.000 1.025 65 T CA -0.875 61.080 62.100 -0.242 0.000 1.020 65 T CB 1.454 70.201 68.868 -0.203 0.000 1.317 65 T HN 0.667 nan 8.240 nan 0.000 0.538 66 R N -0.468 119.794 120.500 -0.398 0.000 2.152 66 R HA -0.109 4.235 4.340 0.006 0.000 0.232 66 R C 1.183 177.330 176.300 -0.256 0.000 1.117 66 R CA 1.409 57.289 56.100 -0.367 0.000 0.981 66 R CB -0.410 29.605 30.300 -0.475 0.000 0.870 66 R HN 0.686 nan 8.270 nan 0.000 0.451 67 H N -0.997 118.035 119.070 -0.064 0.000 2.526 67 H HA 0.318 4.876 4.556 0.003 0.000 0.274 67 H C 0.939 176.239 175.328 -0.046 0.000 0.999 67 H CA 0.788 56.809 56.048 -0.046 0.000 1.157 67 H CB 0.657 30.397 29.762 -0.036 0.000 1.407 67 H HN 0.497 nan 8.280 nan 0.000 0.568 68 G N -0.026 108.779 108.800 0.007 0.000 2.280 68 G HA2 0.026 3.989 3.960 0.006 0.000 0.277 68 G HA3 0.026 3.989 3.960 0.006 0.000 0.277 68 G C -1.000 173.860 174.900 -0.067 0.000 1.288 68 G CA -0.383 44.712 45.100 -0.010 0.000 1.075 68 G HN 0.410 nan 8.290 nan 0.000 0.480 69 V N -1.557 118.314 119.914 -0.072 0.000 2.864 69 V HA 0.965 5.088 4.120 0.006 0.000 0.314 69 V C 0.014 176.029 176.094 -0.132 0.000 1.073 69 V CA -0.713 61.485 62.300 -0.171 0.000 0.956 69 V CB 1.746 33.471 31.823 -0.164 0.000 1.023 69 V HN 1.765 nan 8.190 nan 0.000 0.435 70 I N 0.646 121.089 120.570 -0.212 0.000 2.882 70 I HA 0.537 4.710 4.170 0.006 0.000 0.298 70 I C -1.316 174.736 176.117 -0.108 0.000 1.462 70 I CA -0.343 60.896 61.300 -0.103 0.000 1.000 70 I CB 2.575 40.536 38.000 -0.064 0.000 1.340 70 I HN 0.905 nan 8.210 nan 0.000 0.462 71 E N 3.526 123.717 120.200 -0.015 0.000 2.176 71 E HA 0.393 4.747 4.350 0.006 0.000 0.267 71 E C -0.851 175.759 176.600 0.017 0.000 0.893 71 E CA -0.636 55.781 56.400 0.028 0.000 0.761 71 E CB 2.007 31.762 29.700 0.091 0.000 1.133 71 E HN 0.593 nan 8.360 nan 0.000 0.409 72 S N 2.662 118.371 115.700 0.014 0.000 2.617 72 S HA 0.337 4.811 4.470 0.006 0.000 0.269 72 S C -0.027 174.585 174.600 0.021 0.000 1.292 72 S CA -0.714 57.493 58.200 0.012 0.000 1.010 72 S CB 1.288 64.490 63.200 0.003 0.000 0.944 72 S HN 0.462 nan 8.310 nan 0.000 0.536 73 E N -0.002 120.208 120.200 0.016 0.000 2.241 73 E HA 0.499 4.853 4.350 0.006 0.000 0.263 73 E C -0.088 176.520 176.600 0.012 0.000 0.882 73 E CA -0.774 55.636 56.400 0.017 0.000 0.769 73 E CB 1.958 31.668 29.700 0.017 0.000 1.185 73 E HN 0.819 nan 8.360 nan 0.000 0.415 74 G N 2.281 111.088 108.800 0.011 0.000 2.528 74 G HA2 0.569 4.532 3.960 0.006 0.000 0.289 74 G HA3 0.569 4.532 3.960 0.006 0.000 0.289 74 G C -0.481 174.425 174.900 0.009 0.000 1.192 74 G CA 0.070 45.175 45.100 0.008 0.000 0.921 74 G HN 0.404 nan 8.290 nan 0.000 0.512 75 K N 0.000 120.405 120.400 0.008 0.000 0.000 75 K HA 0.000 4.324 4.320 0.006 0.000 0.000 75 K CA 0.000 56.292 56.287 0.008 0.000 0.000 75 K CB 0.000 32.505 32.500 0.009 0.000 0.000 75 K HN 0.000 nan 8.250 nan 0.000 0.000