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 1gtf_1_N 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 0.045 0.000 0.000 5 T CA 0.000 62.121 62.100 0.034 0.000 0.000 5 T CB 0.000 68.879 68.868 0.019 0.000 0.000 6 N N 1.891 120.622 118.700 0.053 0.000 2.376 6 N HA 0.377 5.117 4.740 0.000 0.000 0.249 6 N C -0.191 175.377 175.510 0.096 0.000 1.140 6 N CA -0.062 53.029 53.050 0.069 0.000 0.870 6 N CB 0.281 38.800 38.487 0.054 0.000 1.124 6 N HN 0.491 nan 8.380 nan 0.000 0.505 7 S N -0.169 115.599 115.700 0.114 0.000 2.608 7 S HA 0.079 4.549 4.470 0.000 0.000 0.261 7 S C 0.207 174.927 174.600 0.200 0.000 1.314 7 S CA -0.369 57.921 58.200 0.149 0.000 0.992 7 S CB 0.968 64.275 63.200 0.179 0.000 0.935 7 S HN 0.269 nan 8.310 nan 0.000 0.564 8 D N 0.422 120.951 120.400 0.214 0.000 2.361 8 D HA 0.358 4.998 4.640 0.000 0.000 0.239 8 D C -0.398 176.027 176.300 0.208 0.000 1.200 8 D CA 0.553 54.651 54.000 0.162 0.000 0.915 8 D CB 0.463 41.349 40.800 0.144 0.000 1.170 8 D HN 0.395 nan 8.370 nan 0.000 0.444 9 F N -1.446 118.495 119.950 -0.015 0.000 2.650 9 F HA 0.594 5.121 4.527 -0.000 0.000 0.320 9 F C -0.889 174.826 175.800 -0.141 0.000 1.091 9 F CA -1.156 56.767 58.000 -0.129 0.000 0.962 9 F CB 0.850 39.794 39.000 -0.093 0.000 1.363 9 F HN 0.091 nan 8.300 nan 0.000 0.482 10 V N -0.419 119.506 119.914 0.018 0.000 2.914 10 V HA 0.879 4.999 4.120 0.000 0.000 0.314 10 V C -1.345 174.813 176.094 0.107 0.000 1.084 10 V CA -1.069 61.200 62.300 -0.053 0.000 0.963 10 V CB 1.339 33.082 31.823 -0.133 0.000 1.025 10 V HN 0.862 nan 8.190 nan 0.000 0.432 11 V N 4.737 124.686 119.914 0.058 0.000 2.417 11 V HA 0.582 4.702 4.120 0.000 0.000 0.291 11 V C -0.288 175.812 176.094 0.011 0.000 1.024 11 V CA -0.246 62.102 62.300 0.080 0.000 0.861 11 V CB 1.314 33.208 31.823 0.119 0.000 0.985 11 V HN 0.810 nan 8.190 nan 0.000 0.436 12 I N 4.768 125.349 120.570 0.020 0.000 2.436 12 I HA 0.493 4.663 4.170 0.000 0.000 0.289 12 I C -0.225 175.923 176.117 0.052 0.000 1.010 12 I CA -0.455 60.854 61.300 0.015 0.000 1.098 12 I CB 1.825 39.819 38.000 -0.009 0.000 1.266 12 I HN 0.487 nan 8.210 nan 0.000 0.434 13 K N 5.607 126.066 120.400 0.098 0.000 2.307 13 K HA 0.746 5.066 4.320 0.000 0.000 0.263 13 K C -0.549 176.099 176.600 0.081 0.000 0.973 13 K CA -0.552 55.795 56.287 0.101 0.000 0.846 13 K CB 1.527 34.118 32.500 0.152 0.000 1.100 13 K HN 0.731 nan 8.250 nan 0.000 0.438 14 A N 5.010 127.857 122.820 0.045 0.000 2.450 14 A HA 0.225 4.545 4.320 0.000 0.000 0.255 14 A C 0.545 178.148 177.584 0.031 0.000 1.096 14 A CA -0.253 51.803 52.037 0.032 0.000 0.778 14 A CB 0.034 19.042 19.000 0.014 0.000 1.031 14 A HN 0.927 nan 8.150 nan 0.000 0.494 15 L N 1.245 122.486 121.223 0.032 0.000 2.693 15 L HA 0.225 4.565 4.340 0.000 0.000 0.235 15 L C 0.754 177.632 176.870 0.012 0.000 1.127 15 L CA 0.240 55.093 54.840 0.022 0.000 0.914 15 L CB -0.341 41.737 42.059 0.032 0.000 1.193 15 L HN 0.961 nan 8.230 nan 0.000 0.502 16 E N -2.076 118.130 120.200 0.011 0.000 2.458 16 E HA 0.312 4.662 4.350 0.000 0.000 0.278 16 E C -1.452 175.150 176.600 0.003 0.000 1.004 16 E CA -1.002 55.401 56.400 0.005 0.000 0.823 16 E CB 1.142 30.845 29.700 0.006 0.000 1.396 16 E HN -0.227 nan 8.360 nan 0.000 0.463 17 D N -0.236 120.164 120.400 0.000 0.000 2.372 17 D HA 0.337 4.977 4.640 0.000 0.000 0.243 17 D C 0.881 177.179 176.300 -0.004 0.000 1.121 17 D CA 1.583 55.582 54.000 -0.002 0.000 0.898 17 D CB 1.173 41.972 40.800 -0.002 0.000 1.202 17 D HN 0.845 nan 8.370 nan 0.000 0.428 18 G N 0.544 109.340 108.800 -0.008 0.000 2.136 18 G HA2 -0.244 3.716 3.960 0.000 0.000 0.242 18 G HA3 -0.244 3.716 3.960 0.000 0.000 0.242 18 G C 0.359 175.248 174.900 -0.017 0.000 0.989 18 G CA 0.058 45.150 45.100 -0.013 0.000 0.682 18 G HN 0.479 nan 8.290 nan 0.000 0.522 19 V N 1.032 120.936 119.914 -0.016 0.000 2.763 19 V HA 0.187 4.307 4.120 0.000 0.000 0.306 19 V C 0.733 176.803 176.094 -0.040 0.000 1.059 19 V CA 0.159 62.446 62.300 -0.021 0.000 1.138 19 V CB 1.067 32.883 31.823 -0.012 0.000 0.940 19 V HN 0.449 nan 8.190 nan 0.000 0.489 20 N N 3.110 121.777 118.700 -0.056 0.000 2.372 20 N HA 0.445 5.185 4.740 0.000 0.000 0.285 20 N C -1.270 174.174 175.510 -0.112 0.000 1.008 20 N CA -0.476 52.519 53.050 -0.093 0.000 0.880 20 N CB 2.326 40.746 38.487 -0.111 0.000 1.239 20 N HN 0.358 nan 8.380 nan 0.000 0.484 21 V N 4.375 124.215 119.914 -0.123 0.000 2.334 21 V HA 0.426 4.546 4.120 0.000 0.000 0.281 21 V C 0.146 176.123 176.094 -0.196 0.000 1.016 21 V CA -0.513 61.711 62.300 -0.127 0.000 0.832 21 V CB 0.873 32.649 31.823 -0.077 0.000 0.999 21 V HN 0.534 nan 8.190 nan 0.000 0.439 22 I N 4.090 124.496 120.570 -0.275 0.000 2.354 22 I HA 0.526 4.696 4.170 0.000 0.000 0.292 22 I C 0.960 176.865 176.117 -0.353 0.000 0.989 22 I CA -0.291 60.741 61.300 -0.446 0.000 1.188 22 I CB 1.689 39.211 38.000 -0.796 0.000 1.342 22 I HN 0.666 nan 8.210 nan 0.000 0.457 23 G N 6.866 115.444 108.800 -0.370 0.000 2.339 23 G HA2 0.547 4.507 3.960 0.000 0.000 0.287 23 G HA3 0.547 4.507 3.960 0.000 0.000 0.287 23 G C -0.755 173.948 174.900 -0.329 0.000 1.163 23 G CA -0.357 44.540 45.100 -0.338 0.000 0.872 23 G HN 0.283 nan 8.290 nan 0.000 0.464 24 L N 2.054 123.284 121.223 0.013 0.000 2.307 24 L HA 0.379 4.719 4.340 0.000 0.000 0.282 24 L C 1.261 178.328 176.870 0.328 0.000 1.051 24 L CA -0.462 54.500 54.840 0.203 0.000 0.804 24 L CB 1.640 43.828 42.059 0.215 0.000 1.197 24 L HN 0.662 nan 8.230 nan 0.000 0.431 25 T N 0.426 115.202 114.554 0.371 0.000 2.928 25 T HA 0.198 4.548 4.350 0.000 0.000 0.305 25 T C 0.361 175.183 174.700 0.204 0.000 1.035 25 T CA -0.622 61.682 62.100 0.342 0.000 1.145 25 T CB 0.356 69.373 68.868 0.249 0.000 0.963 25 T HN 0.563 nan 8.240 nan 0.000 0.545 26 R N 1.666 122.258 120.500 0.155 0.000 2.543 26 R HA 0.508 4.848 4.340 0.000 0.000 0.277 26 R C 0.770 177.101 176.300 0.051 0.000 1.074 26 R CA 0.928 57.077 56.100 0.080 0.000 1.076 26 R CB -0.317 30.004 30.300 0.035 0.000 0.993 26 R HN 1.179 nan 8.270 nan 0.000 0.459 27 G N 1.195 110.016 108.800 0.035 0.000 2.316 27 G HA2 -0.024 3.936 3.960 0.000 0.000 0.349 27 G HA3 -0.024 3.936 3.960 0.000 0.000 0.349 27 G C 0.039 174.954 174.900 0.025 0.000 1.274 27 G CA -0.176 44.937 45.100 0.021 0.000 1.018 27 G HN 0.690 nan 8.290 nan 0.000 0.486 28 A N -0.878 121.954 122.820 0.019 0.000 2.067 28 A HA 0.285 4.605 4.320 0.000 0.000 0.219 28 A C 1.015 178.613 177.584 0.024 0.000 1.158 28 A CA 2.399 54.447 52.037 0.017 0.000 0.661 28 A CB -0.297 18.710 19.000 0.011 0.000 0.801 28 A HN 0.691 nan 8.150 nan 0.000 0.452 29 D N -0.760 119.660 120.400 0.034 0.000 2.193 29 D HA 0.469 5.109 4.640 0.000 0.000 0.249 29 D C -0.908 175.428 176.300 0.059 0.000 1.034 29 D CA 0.294 54.318 54.000 0.040 0.000 0.902 29 D CB 1.185 42.012 40.800 0.045 0.000 1.182 29 D HN -0.051 nan 8.370 nan 0.000 0.436 30 T N 3.730 118.317 114.554 0.054 0.000 3.150 30 T HA 0.326 4.676 4.350 0.000 0.000 0.383 30 T C 0.072 174.813 174.700 0.069 0.000 1.313 30 T CA -0.753 61.396 62.100 0.082 0.000 1.235 30 T CB 0.346 69.257 68.868 0.071 0.000 1.088 30 T HN 0.369 nan 8.240 nan 0.000 0.556 31 R N 0.658 121.223 120.500 0.109 0.000 2.960 31 R HA 0.747 5.087 4.340 0.000 0.000 0.249 31 R C -1.190 175.284 176.300 0.289 0.000 1.192 31 R CA -0.875 55.262 56.100 0.062 0.000 1.035 31 R CB 0.845 31.169 30.300 0.040 0.000 1.234 31 R HN 0.058 nan 8.270 nan 0.000 0.493 32 F N 1.599 121.573 119.950 0.041 0.000 2.410 32 F HA 0.240 4.767 4.527 -0.000 0.000 0.348 32 F C 1.179 177.011 175.800 0.054 0.000 1.106 32 F CA -1.011 56.988 58.000 -0.001 0.000 1.163 32 F CB 1.046 40.027 39.000 -0.032 0.000 1.129 32 F HN 0.808 nan 8.300 nan 0.000 0.516 33 H N -0.791 118.426 119.070 0.245 0.000 2.729 33 H HA 0.249 4.805 4.556 0.000 0.000 0.263 33 H C -0.329 175.116 175.328 0.195 0.000 0.961 33 H CA 0.254 56.411 56.048 0.182 0.000 1.217 33 H CB 0.285 30.136 29.762 0.147 0.000 1.447 33 H HN 0.550 nan 8.280 nan 0.000 0.496 34 H N -0.243 118.667 119.070 -0.266 0.000 3.038 34 H HA 0.514 5.070 4.556 0.000 0.000 0.362 34 H C -1.616 173.585 175.328 -0.212 0.000 1.167 34 H CA -0.759 55.214 56.048 -0.125 0.000 1.197 34 H CB 2.166 31.904 29.762 -0.040 0.000 1.840 34 H HN 0.171 nan 8.280 nan 0.000 0.540 35 S N 3.240 118.479 115.700 -0.769 0.000 2.596 35 S HA 0.337 4.807 4.470 0.000 0.000 0.318 35 S C -1.023 173.161 174.600 -0.693 0.000 1.097 35 S CA -0.716 57.139 58.200 -0.575 0.000 1.080 35 S CB 0.860 63.849 63.200 -0.351 0.000 0.991 35 S HN 0.639 nan 8.310 nan 0.000 0.471 36 E N 3.299 123.284 120.200 -0.359 0.000 2.200 36 E HA 0.418 4.768 4.350 0.000 0.000 0.283 36 E C -1.123 175.417 176.600 -0.099 0.000 1.015 36 E CA -0.374 55.949 56.400 -0.128 0.000 0.819 36 E CB 0.654 30.394 29.700 0.066 0.000 1.081 36 E HN 0.400 nan 8.360 nan 0.000 0.397 37 K N 3.729 124.088 120.400 -0.069 0.000 2.234 37 K HA 0.405 4.725 4.320 0.000 0.000 0.277 37 K C -0.753 175.833 176.600 -0.023 0.000 1.038 37 K CA -0.168 56.089 56.287 -0.050 0.000 0.888 37 K CB 0.790 33.262 32.500 -0.046 0.000 1.091 37 K HN 0.469 nan 8.250 nan 0.000 0.467 38 L N 2.483 123.694 121.223 -0.021 0.000 2.322 38 L HA 0.425 4.765 4.340 0.000 0.000 0.279 38 L C -0.072 176.794 176.870 -0.007 0.000 1.036 38 L CA -1.020 53.814 54.840 -0.009 0.000 0.807 38 L CB 1.391 43.446 42.059 -0.006 0.000 1.226 38 L HN 0.515 nan 8.230 nan 0.000 0.433 39 D N 1.306 121.704 120.400 -0.003 0.000 2.340 39 D HA 0.137 4.777 4.640 0.000 0.000 0.251 39 D C -0.099 176.202 176.300 0.001 0.000 1.080 39 D CA -0.519 53.480 54.000 -0.002 0.000 0.971 39 D CB 1.299 42.099 40.800 -0.001 0.000 1.137 39 D HN 0.287 nan 8.370 nan 0.000 0.475 40 K N 0.090 120.491 120.400 0.001 0.000 2.466 40 K HA 0.165 4.485 4.320 0.000 0.000 0.278 40 K C 0.891 177.493 176.600 0.002 0.000 1.048 40 K CA 0.899 57.187 56.287 0.003 0.000 1.088 40 K CB -0.148 32.353 32.500 0.000 0.000 0.884 40 K HN 0.621 nan 8.250 nan 0.000 0.478 41 G N 3.039 111.842 108.800 0.006 0.000 2.232 41 G HA2 -0.237 3.723 3.960 0.000 0.000 0.226 41 G HA3 -0.237 3.723 3.960 0.000 0.000 0.226 41 G C -0.265 174.640 174.900 0.009 0.000 0.996 41 G CA -0.048 45.055 45.100 0.004 0.000 0.626 41 G HN 0.658 nan 8.290 nan 0.000 0.509 42 E N 0.127 120.332 120.200 0.009 0.000 2.366 42 E HA 0.510 4.860 4.350 0.000 0.000 0.266 42 E C -0.265 176.345 176.600 0.016 0.000 1.051 42 E CA -0.300 56.106 56.400 0.009 0.000 0.884 42 E CB 2.112 31.815 29.700 0.005 0.000 1.006 42 E HN 0.137 nan 8.360 nan 0.000 0.417 43 V N 3.434 123.357 119.914 0.015 0.000 2.555 43 V HA 0.319 4.439 4.120 0.000 0.000 0.302 43 V C -0.798 175.301 176.094 0.009 0.000 1.038 43 V CA -0.840 61.473 62.300 0.022 0.000 0.887 43 V CB 1.591 33.431 31.823 0.029 0.000 0.991 43 V HN 0.415 nan 8.190 nan 0.000 0.434 44 L N 6.392 127.620 121.223 0.009 0.000 2.356 44 L HA 0.686 5.026 4.340 0.000 0.000 0.277 44 L C -0.784 176.085 176.870 -0.003 0.000 0.996 44 L CA 0.040 54.877 54.840 -0.004 0.000 0.822 44 L CB 1.457 43.512 42.059 -0.006 0.000 1.256 44 L HN 0.563 nan 8.230 nan 0.000 0.413 45 I N 5.233 125.790 120.570 -0.023 0.000 2.355 45 I HA 0.741 4.911 4.170 0.000 0.000 0.288 45 I C -0.259 175.828 176.117 -0.050 0.000 0.999 45 I CA -0.497 60.789 61.300 -0.023 0.000 1.163 45 I CB 1.657 39.592 38.000 -0.108 0.000 1.316 45 I HN 0.754 nan 8.210 nan 0.000 0.454 46 A N 6.127 128.939 122.820 -0.013 0.000 2.381 46 A HA 0.608 4.928 4.320 0.000 0.000 0.299 46 A C -0.724 176.813 177.584 -0.079 0.000 1.049 46 A CA -0.599 51.404 52.037 -0.058 0.000 0.715 46 A CB 1.299 20.250 19.000 -0.082 0.000 1.222 46 A HN 0.700 nan 8.150 nan 0.000 0.428 47 Q N 0.592 120.356 119.800 -0.060 0.000 2.256 47 Q HA 0.493 4.833 4.340 0.000 0.000 0.232 47 Q C -1.084 174.816 176.000 -0.166 0.000 0.965 47 Q CA -0.265 55.513 55.803 -0.043 0.000 0.908 47 Q CB 0.968 29.736 28.738 0.050 0.000 1.209 47 Q HN 0.656 nan 8.270 nan 0.000 0.489 48 F N 0.692 120.696 119.950 0.091 0.000 2.418 48 F HA 0.251 4.779 4.527 0.000 0.000 0.341 48 F C 0.980 176.821 175.800 0.068 0.000 1.120 48 F CA 0.063 58.108 58.000 0.075 0.000 1.232 48 F CB 1.014 40.046 39.000 0.053 0.000 1.175 48 F HN 0.499 nan 8.300 nan 0.000 0.569 49 T N -2.204 112.509 114.554 0.264 0.000 2.681 49 T HA 0.253 4.603 4.350 0.000 0.000 0.296 49 T C 0.726 175.481 174.700 0.091 0.000 1.157 49 T CA -0.695 61.496 62.100 0.153 0.000 1.025 49 T CB 1.338 70.293 68.868 0.144 0.000 1.441 49 T HN 0.645 nan 8.240 nan 0.000 0.504 50 E N -0.089 120.116 120.200 0.008 0.000 2.097 50 E HA -0.283 4.067 4.350 0.000 0.000 0.196 50 E C 1.366 177.799 176.600 -0.279 0.000 1.000 50 E CA 1.971 58.273 56.400 -0.163 0.000 0.804 50 E CB -0.247 29.286 29.700 -0.278 0.000 0.740 50 E HN 0.770 nan 8.360 nan 0.000 0.454 51 H N -1.443 117.609 119.070 -0.030 0.000 2.547 51 H HA 0.197 4.753 4.556 0.000 0.000 0.272 51 H C -0.177 175.133 175.328 -0.031 0.000 0.971 51 H CA 0.984 56.955 56.048 -0.129 0.000 1.245 51 H CB 0.855 30.415 29.762 -0.336 0.000 1.440 51 H HN -0.088 nan 8.280 nan 0.000 0.540 52 T N -0.145 114.552 114.554 0.239 0.000 2.815 52 T HA 0.214 4.564 4.350 0.000 0.000 0.289 52 T C 0.500 175.421 174.700 0.369 0.000 1.000 52 T CA -0.418 61.921 62.100 0.398 0.000 0.958 52 T CB 1.353 70.477 68.868 0.426 0.000 0.944 52 T HN 0.298 nan 8.240 nan 0.000 0.442 53 S N 1.106 116.989 115.700 0.304 0.000 2.603 53 S HA 0.655 5.125 4.470 0.000 0.000 0.232 53 S C 0.471 175.180 174.600 0.181 0.000 1.016 53 S CA -0.283 58.031 58.200 0.190 0.000 0.976 53 S CB 0.502 63.736 63.200 0.056 0.000 0.921 53 S HN 0.857 nan 8.310 nan 0.000 0.516 54 A N 0.840 123.858 122.820 0.330 0.000 2.574 54 A HA 0.790 5.110 4.320 0.000 0.000 0.297 54 A C -1.430 176.320 177.584 0.277 0.000 1.062 54 A CA -0.750 51.473 52.037 0.311 0.000 0.686 54 A CB 1.064 20.163 19.000 0.164 0.000 1.285 54 A HN 0.387 nan 8.150 nan 0.000 0.403 55 I N 1.115 121.822 120.570 0.229 0.000 2.533 55 I HA 0.457 4.627 4.170 0.000 0.000 0.290 55 I C -0.296 175.835 176.117 0.023 0.000 1.056 55 I CA -0.511 60.826 61.300 0.062 0.000 1.057 55 I CB 2.352 40.342 38.000 -0.017 0.000 1.240 55 I HN 0.702 nan 8.210 nan 0.000 0.423 56 K N 5.481 125.846 120.400 -0.057 0.000 2.292 56 K HA 0.725 5.045 4.320 0.000 0.000 0.257 56 K C -1.625 174.923 176.600 -0.088 0.000 0.940 56 K CA -0.539 55.715 56.287 -0.055 0.000 0.811 56 K CB 2.021 34.482 32.500 -0.065 0.000 1.120 56 K HN 0.405 nan 8.250 nan 0.000 0.428 57 V N 5.072 124.956 119.914 -0.050 0.000 2.409 57 V HA 0.459 4.579 4.120 0.000 0.000 0.291 57 V C -0.398 175.674 176.094 -0.037 0.000 1.020 57 V CA -0.814 61.455 62.300 -0.052 0.000 0.848 57 V CB 1.357 33.158 31.823 -0.037 0.000 0.990 57 V HN 0.760 nan 8.190 nan 0.000 0.430 58 R N 3.220 123.693 120.500 -0.046 0.000 2.445 58 R HA 0.763 5.103 4.340 0.000 0.000 0.308 58 R C 0.314 176.603 176.300 -0.019 0.000 0.961 58 R CA -0.079 56.005 56.100 -0.026 0.000 0.862 58 R CB 1.964 32.247 30.300 -0.030 0.000 1.144 58 R HN 1.089 nan 8.270 nan 0.000 0.447 59 G N 1.955 110.751 108.800 -0.006 0.000 2.541 59 G HA2 -0.196 3.764 3.960 0.000 0.000 0.686 59 G HA3 -0.196 3.764 3.960 0.000 0.000 0.686 59 G C -1.196 173.708 174.900 0.006 0.000 1.286 59 G CA -0.955 44.145 45.100 -0.001 0.000 0.894 59 G HN 0.511 nan 8.290 nan 0.000 0.575 60 K N 0.329 120.736 120.400 0.012 0.000 2.349 60 K HA 0.611 4.931 4.320 0.000 0.000 0.289 60 K C 0.316 176.936 176.600 0.032 0.000 1.064 60 K CA 0.431 56.731 56.287 0.022 0.000 0.947 60 K CB 0.151 32.664 32.500 0.021 0.000 1.007 60 K HN 1.502 nan 8.250 nan 0.000 0.478 61 A N 4.112 126.959 122.820 0.046 0.000 2.587 61 A HA 0.366 4.686 4.320 0.000 0.000 0.293 61 A C -2.167 175.488 177.584 0.119 0.000 1.087 61 A CA -0.754 51.323 52.037 0.067 0.000 0.692 61 A CB 0.864 19.884 19.000 0.034 0.000 1.291 61 A HN 0.721 nan 8.150 nan 0.000 0.407 62 Y N 0.959 121.259 120.300 -0.001 0.000 2.341 62 Y HA 0.760 5.310 4.550 0.000 0.000 0.337 62 Y C -0.879 175.023 175.900 0.003 0.000 1.014 62 Y CA -0.782 57.319 58.100 0.002 0.000 1.111 62 Y CB 1.021 39.483 38.460 0.003 0.000 1.194 62 Y HN 0.541 nan 8.280 nan 0.000 0.462 63 I N 6.261 126.533 120.570 -0.497 0.000 2.498 63 I HA 0.336 4.506 4.170 0.000 0.000 0.290 63 I C -1.133 174.684 176.117 -0.500 0.000 1.032 63 I CA -0.787 60.300 61.300 -0.355 0.000 1.073 63 I CB 2.105 39.996 38.000 -0.182 0.000 1.251 63 I HN 0.551 nan 8.210 nan 0.000 0.426 64 Q N 4.624 124.228 119.800 -0.327 0.000 2.316 64 Q HA 0.624 4.964 4.340 0.000 0.000 0.264 64 Q C -0.490 175.403 176.000 -0.178 0.000 0.987 64 Q CA -0.759 54.898 55.803 -0.243 0.000 0.852 64 Q CB 2.755 31.409 28.738 -0.141 0.000 1.287 64 Q HN 0.768 nan 8.270 nan 0.000 0.448 65 T N -2.441 112.004 114.554 -0.183 0.000 2.804 65 T HA 0.349 4.699 4.350 0.000 0.000 0.290 65 T C 0.653 175.194 174.700 -0.266 0.000 1.099 65 T CA -0.924 61.034 62.100 -0.238 0.000 1.011 65 T CB 1.560 70.317 68.868 -0.184 0.000 1.291 65 T HN 0.671 nan 8.240 nan 0.000 0.523 66 R N -0.448 119.818 120.500 -0.390 0.000 2.170 66 R HA -0.148 4.192 4.340 0.000 0.000 0.242 66 R C 1.226 177.375 176.300 -0.253 0.000 1.145 66 R CA 1.616 57.491 56.100 -0.375 0.000 0.984 66 R CB -0.403 29.602 30.300 -0.493 0.000 0.869 66 R HN 0.689 nan 8.270 nan 0.000 0.455 67 H N -1.427 117.604 119.070 -0.064 0.000 2.539 67 H HA 0.327 4.883 4.556 -0.000 0.000 0.269 67 H C 0.946 176.247 175.328 -0.044 0.000 0.980 67 H CA 0.826 56.847 56.048 -0.045 0.000 1.152 67 H CB 0.886 30.627 29.762 -0.034 0.000 1.407 67 H HN 0.476 nan 8.280 nan 0.000 0.564 68 G N -0.032 108.779 108.800 0.018 0.000 2.278 68 G HA2 0.110 4.070 3.960 0.000 0.000 0.265 68 G HA3 0.110 4.070 3.960 0.000 0.000 0.265 68 G C -1.100 173.766 174.900 -0.057 0.000 1.329 68 G CA -0.358 44.740 45.100 -0.003 0.000 1.017 68 G HN 0.349 nan 8.290 nan 0.000 0.472 69 V N -1.526 118.352 119.914 -0.060 0.000 2.919 69 V HA 0.966 5.086 4.120 0.000 0.000 0.316 69 V C 0.026 176.049 176.094 -0.119 0.000 1.077 69 V CA -0.815 61.390 62.300 -0.158 0.000 0.977 69 V CB 1.721 33.462 31.823 -0.137 0.000 1.039 69 V HN 1.664 nan 8.190 nan 0.000 0.441 70 I N 0.433 120.885 120.570 -0.196 0.000 2.947 70 I HA 0.529 4.699 4.170 0.000 0.000 0.301 70 I C -1.299 174.766 176.117 -0.086 0.000 1.453 70 I CA -0.360 60.888 61.300 -0.087 0.000 0.984 70 I CB 2.565 40.532 38.000 -0.054 0.000 1.333 70 I HN 0.897 nan 8.210 nan 0.000 0.475 71 E N 3.447 123.651 120.200 0.007 0.000 2.176 71 E HA 0.381 4.731 4.350 0.000 0.000 0.267 71 E C -0.872 175.744 176.600 0.027 0.000 0.893 71 E CA -0.610 55.819 56.400 0.049 0.000 0.761 71 E CB 1.953 31.716 29.700 0.106 0.000 1.133 71 E HN 0.583 nan 8.360 nan 0.000 0.409 72 S N 2.815 118.527 115.700 0.021 0.000 2.617 72 S HA 0.329 4.799 4.470 0.000 0.000 0.269 72 S C -0.040 174.574 174.600 0.024 0.000 1.292 72 S CA -0.709 57.501 58.200 0.016 0.000 1.010 72 S CB 1.319 64.522 63.200 0.006 0.000 0.944 72 S HN 0.434 nan 8.310 nan 0.000 0.536 73 E N 0.123 120.334 120.200 0.018 0.000 2.248 73 E HA 0.556 4.906 4.350 0.000 0.000 0.267 73 E C 0.116 176.724 176.600 0.014 0.000 0.877 73 E CA -1.018 55.393 56.400 0.018 0.000 0.759 73 E CB 2.020 31.731 29.700 0.018 0.000 1.182 73 E HN 0.794 nan 8.360 nan 0.000 0.418 74 G N 0.000 108.807 108.800 0.012 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 45.106 45.100 0.009 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925