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 1utv_1_K 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 0.000 174.729 174.700 0.049 0.000 0.000 5 T CA 0.000 62.122 62.100 0.037 0.000 0.000 5 T CB 0.000 68.882 68.868 0.023 0.000 0.000 6 N N 1.807 120.540 118.700 0.055 0.000 2.451 6 N HA 0.365 5.104 4.740 -0.000 0.000 0.264 6 N C -0.204 175.364 175.510 0.096 0.000 1.167 6 N CA -0.064 53.029 53.050 0.073 0.000 0.898 6 N CB 0.422 38.943 38.487 0.057 0.000 1.176 6 N HN 0.470 nan 8.380 nan 0.000 0.507 7 S N -0.085 115.684 115.700 0.114 0.000 2.600 7 S HA 0.080 4.549 4.470 -0.000 0.000 0.265 7 S C 0.178 174.893 174.600 0.192 0.000 1.325 7 S CA -0.383 57.902 58.200 0.142 0.000 1.002 7 S CB 0.926 64.225 63.200 0.167 0.000 0.921 7 S HN 0.288 nan 8.310 nan 0.000 0.554 8 D N 0.739 121.251 120.400 0.187 0.000 2.390 8 D HA 0.293 4.933 4.640 -0.000 0.000 0.236 8 D C -0.394 176.036 176.300 0.216 0.000 1.189 8 D CA 0.691 54.775 54.000 0.139 0.000 0.887 8 D CB 0.369 41.263 40.800 0.156 0.000 1.198 8 D HN 0.373 nan 8.370 nan 0.000 0.444 9 F N -0.972 118.992 119.950 0.024 0.000 2.629 9 F HA 0.588 5.115 4.527 -0.000 0.000 0.316 9 F C -0.953 174.790 175.800 -0.096 0.000 1.081 9 F CA -1.194 56.763 58.000 -0.072 0.000 0.954 9 F CB 0.786 39.750 39.000 -0.060 0.000 1.337 9 F HN 0.085 nan 8.300 nan 0.000 0.474 10 V N -0.206 119.755 119.914 0.078 0.000 2.769 10 V HA 0.877 4.997 4.120 -0.000 0.000 0.312 10 V C -1.152 175.022 176.094 0.133 0.000 1.061 10 V CA -1.095 61.197 62.300 -0.012 0.000 0.931 10 V CB 1.285 33.042 31.823 -0.110 0.000 1.010 10 V HN 0.858 nan 8.190 nan 0.000 0.433 11 V N 4.712 124.670 119.914 0.073 0.000 2.398 11 V HA 0.585 4.705 4.120 -0.000 0.000 0.286 11 V C -0.246 175.845 176.094 -0.006 0.000 1.026 11 V CA -0.238 62.105 62.300 0.072 0.000 0.868 11 V CB 1.206 33.088 31.823 0.099 0.000 0.982 11 V HN 0.805 nan 8.190 nan 0.000 0.443 12 I N 4.771 125.345 120.570 0.007 0.000 2.447 12 I HA 0.496 4.666 4.170 -0.000 0.000 0.287 12 I C -0.308 175.832 176.117 0.040 0.000 1.023 12 I CA -0.460 60.840 61.300 -0.001 0.000 1.083 12 I CB 1.873 39.861 38.000 -0.021 0.000 1.245 12 I HN 0.514 nan 8.210 nan 0.000 0.434 13 K N 5.774 126.225 120.400 0.086 0.000 2.358 13 K HA 0.759 5.079 4.320 -0.000 0.000 0.260 13 K C -0.601 176.051 176.600 0.086 0.000 0.956 13 K CA -0.529 55.819 56.287 0.102 0.000 0.834 13 K CB 1.620 34.220 32.500 0.167 0.000 1.102 13 K HN 0.730 nan 8.250 nan 0.000 0.431 14 A N 5.006 127.854 122.820 0.047 0.000 2.488 14 A HA 0.214 4.533 4.320 -0.000 0.000 0.249 14 A C 0.554 178.160 177.584 0.036 0.000 1.083 14 A CA -0.242 51.816 52.037 0.034 0.000 0.768 14 A CB 0.033 19.042 19.000 0.015 0.000 1.017 14 A HN 0.932 nan 8.150 nan 0.000 0.496 15 L N 1.325 122.570 121.223 0.036 0.000 2.640 15 L HA 0.235 4.575 4.340 -0.000 0.000 0.230 15 L C 0.736 177.615 176.870 0.015 0.000 1.123 15 L CA 0.287 55.143 54.840 0.027 0.000 0.900 15 L CB -0.393 41.689 42.059 0.038 0.000 1.146 15 L HN 0.976 nan 8.230 nan 0.000 0.484 16 E N -2.171 118.037 120.200 0.013 0.000 2.429 16 E HA 0.246 4.595 4.350 -0.000 0.000 0.280 16 E C -1.565 175.038 176.600 0.004 0.000 1.068 16 E CA -0.956 55.448 56.400 0.007 0.000 0.837 16 E CB 1.065 30.770 29.700 0.007 0.000 1.357 16 E HN -0.235 nan 8.360 nan 0.000 0.455 17 D N -0.167 120.235 120.400 0.002 0.000 2.362 17 D HA 0.361 5.000 4.640 -0.000 0.000 0.242 17 D C 0.939 177.238 176.300 -0.003 0.000 1.132 17 D CA 1.707 55.706 54.000 -0.001 0.000 0.907 17 D CB 1.155 41.955 40.800 -0.001 0.000 1.195 17 D HN 0.858 nan 8.370 nan 0.000 0.429 18 G N 0.422 109.218 108.800 -0.006 0.000 2.132 18 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.234 18 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.234 18 G C 0.318 175.209 174.900 -0.015 0.000 0.989 18 G CA 0.039 45.133 45.100 -0.010 0.000 0.676 18 G HN 0.480 nan 8.290 nan 0.000 0.522 19 V N 1.138 121.043 119.914 -0.014 0.000 2.673 19 V HA 0.244 4.364 4.120 -0.000 0.000 0.303 19 V C 0.362 176.433 176.094 -0.039 0.000 1.046 19 V CA -0.086 62.202 62.300 -0.020 0.000 1.126 19 V CB 1.056 32.873 31.823 -0.011 0.000 0.934 19 V HN 0.409 nan 8.190 nan 0.000 0.487 20 N N 3.319 121.987 118.700 -0.054 0.000 2.417 20 N HA 0.450 5.190 4.740 -0.000 0.000 0.274 20 N C -0.890 174.552 175.510 -0.113 0.000 0.987 20 N CA -0.357 52.637 53.050 -0.093 0.000 0.912 20 N CB 2.020 40.445 38.487 -0.102 0.000 1.177 20 N HN 0.370 nan 8.380 nan 0.000 0.490 21 V N 3.821 123.657 119.914 -0.130 0.000 2.334 21 V HA 0.459 4.579 4.120 -0.000 0.000 0.281 21 V C 0.301 176.269 176.094 -0.210 0.000 1.016 21 V CA -0.608 61.611 62.300 -0.136 0.000 0.832 21 V CB 0.606 32.376 31.823 -0.087 0.000 0.999 21 V HN 0.488 nan 8.190 nan 0.000 0.439 22 I N 3.996 124.396 120.570 -0.282 0.000 2.339 22 I HA 0.532 4.702 4.170 -0.000 0.000 0.290 22 I C 0.950 176.855 176.117 -0.353 0.000 0.994 22 I CA -0.294 60.723 61.300 -0.471 0.000 1.191 22 I CB 1.730 39.263 38.000 -0.777 0.000 1.343 22 I HN 0.677 nan 8.210 nan 0.000 0.458 23 G N 6.976 115.552 108.800 -0.373 0.000 2.333 23 G HA2 0.538 4.498 3.960 -0.000 0.000 0.290 23 G HA3 0.538 4.498 3.960 -0.000 0.000 0.290 23 G C -0.682 174.107 174.900 -0.186 0.000 1.150 23 G CA -0.351 44.589 45.100 -0.267 0.000 0.895 23 G HN 0.278 nan 8.290 nan 0.000 0.444 24 L N 1.984 123.258 121.223 0.084 0.000 2.334 24 L HA 0.387 4.727 4.340 -0.000 0.000 0.277 24 L C 1.300 178.375 176.870 0.342 0.000 1.075 24 L CA -0.460 54.515 54.840 0.224 0.000 0.804 24 L CB 1.549 43.731 42.059 0.205 0.000 1.174 24 L HN 0.640 nan 8.230 nan 0.000 0.438 25 T N 0.141 114.902 114.554 0.347 0.000 2.888 25 T HA 0.223 4.573 4.350 -0.000 0.000 0.301 25 T C 0.393 175.195 174.700 0.169 0.000 1.001 25 T CA -0.681 61.586 62.100 0.279 0.000 1.147 25 T CB 0.313 69.308 68.868 0.213 0.000 0.931 25 T HN 0.550 nan 8.240 nan 0.000 0.541 26 R N 1.724 122.295 120.500 0.117 0.000 2.623 26 R HA 0.469 4.809 4.340 -0.000 0.000 0.271 26 R C 0.828 177.147 176.300 0.031 0.000 1.043 26 R CA 1.232 57.365 56.100 0.054 0.000 1.083 26 R CB -0.460 29.842 30.300 0.004 0.000 0.974 26 R HN 1.194 nan 8.270 nan 0.000 0.436 27 G N 1.111 109.924 108.800 0.022 0.000 2.331 27 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.402 27 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.402 27 G C 0.102 175.013 174.900 0.019 0.000 1.275 27 G CA -0.173 44.934 45.100 0.012 0.000 1.003 27 G HN 0.696 nan 8.290 nan 0.000 0.500 28 A N -0.710 122.119 122.820 0.015 0.000 1.972 28 A HA 0.262 4.581 4.320 -0.000 0.000 0.219 28 A C 1.097 178.695 177.584 0.024 0.000 1.169 28 A CA 2.633 54.679 52.037 0.016 0.000 0.635 28 A CB -0.458 18.549 19.000 0.011 0.000 0.810 28 A HN 0.922 nan 8.150 nan 0.000 0.446 29 D N -1.151 119.270 120.400 0.034 0.000 2.193 29 D HA 0.492 5.132 4.640 -0.000 0.000 0.249 29 D C -0.878 175.460 176.300 0.063 0.000 1.034 29 D CA 0.222 54.248 54.000 0.043 0.000 0.902 29 D CB 1.039 41.867 40.800 0.046 0.000 1.182 29 D HN -0.025 nan 8.370 nan 0.000 0.436 30 T N 3.950 118.544 114.554 0.066 0.000 2.934 30 T HA 0.442 4.792 4.350 -0.000 0.000 0.328 30 T C -0.367 174.395 174.700 0.103 0.000 1.068 30 T CA -0.808 61.349 62.100 0.096 0.000 1.018 30 T CB 0.407 69.325 68.868 0.083 0.000 1.009 30 T HN 0.446 nan 8.240 nan 0.000 0.471 31 R N 1.396 121.987 120.500 0.151 0.000 2.817 31 R HA 0.652 4.992 4.340 -0.000 0.000 0.268 31 R C -1.423 175.072 176.300 0.326 0.000 1.027 31 R CA -0.898 55.287 56.100 0.141 0.000 0.928 31 R CB 0.872 31.223 30.300 0.086 0.000 1.228 31 R HN 0.133 nan 8.270 nan 0.000 0.469 32 F N 2.216 122.197 119.950 0.052 0.000 2.484 32 F HA 0.175 4.702 4.527 -0.000 0.000 0.360 32 F C 1.397 177.243 175.800 0.076 0.000 1.101 32 F CA -0.368 57.643 58.000 0.019 0.000 1.251 32 F CB 0.780 39.767 39.000 -0.022 0.000 1.132 32 F HN 0.829 nan 8.300 nan 0.000 0.570 33 H N -0.526 118.683 119.070 0.232 0.000 2.855 33 H HA 0.239 4.795 4.556 -0.000 0.000 0.259 33 H C -0.411 175.030 175.328 0.187 0.000 0.972 33 H CA 0.256 56.410 56.048 0.176 0.000 1.213 33 H CB 0.309 30.159 29.762 0.148 0.000 1.451 33 H HN 0.562 nan 8.280 nan 0.000 0.484 34 H N -0.315 118.502 119.070 -0.422 0.000 3.112 34 H HA 0.453 5.009 4.556 -0.000 0.000 0.347 34 H C -1.688 173.458 175.328 -0.303 0.000 1.188 34 H CA -0.654 55.244 56.048 -0.250 0.000 1.240 34 H CB 1.989 31.637 29.762 -0.189 0.000 1.920 34 H HN 0.165 nan 8.280 nan 0.000 0.535 35 S N 3.489 118.687 115.700 -0.836 0.000 2.594 35 S HA 0.287 4.756 4.470 -0.000 0.000 0.322 35 S C -0.869 173.300 174.600 -0.718 0.000 1.085 35 S CA -0.707 57.114 58.200 -0.632 0.000 1.116 35 S CB 0.576 63.552 63.200 -0.374 0.000 0.979 35 S HN 0.626 nan 8.310 nan 0.000 0.465 36 E N 3.453 123.405 120.200 -0.413 0.000 2.194 36 E HA 0.361 4.711 4.350 -0.000 0.000 0.284 36 E C -0.878 175.655 176.600 -0.111 0.000 1.035 36 E CA -0.332 55.983 56.400 -0.143 0.000 0.836 36 E CB 0.476 30.215 29.700 0.064 0.000 1.070 36 E HN 0.305 nan 8.360 nan 0.000 0.401 37 K N 3.578 123.929 120.400 -0.081 0.000 2.234 37 K HA 0.421 4.740 4.320 -0.000 0.000 0.282 37 K C -0.772 175.812 176.600 -0.026 0.000 1.039 37 K CA -0.188 56.067 56.287 -0.055 0.000 0.928 37 K CB 0.682 33.154 32.500 -0.046 0.000 1.039 37 K HN 0.500 nan 8.250 nan 0.000 0.470 38 L N 2.680 123.889 121.223 -0.023 0.000 2.346 38 L HA 0.438 4.778 4.340 -0.000 0.000 0.276 38 L C -0.183 176.683 176.870 -0.007 0.000 1.006 38 L CA -1.001 53.833 54.840 -0.011 0.000 0.817 38 L CB 1.841 43.895 42.059 -0.008 0.000 1.272 38 L HN 0.482 nan 8.230 nan 0.000 0.421 39 D N 1.790 122.188 120.400 -0.003 0.000 2.294 39 D HA 0.127 4.767 4.640 -0.000 0.000 0.250 39 D C -0.108 176.194 176.300 0.002 0.000 1.058 39 D CA -0.518 53.481 54.000 -0.001 0.000 0.950 39 D CB 1.573 42.372 40.800 -0.001 0.000 1.158 39 D HN 0.319 nan 8.370 nan 0.000 0.453 40 K N 0.067 120.469 120.400 0.002 0.000 2.491 40 K HA 0.103 4.423 4.320 -0.000 0.000 0.279 40 K C 0.943 177.545 176.600 0.005 0.000 1.026 40 K CA 0.957 57.247 56.287 0.005 0.000 1.070 40 K CB -0.027 32.475 32.500 0.003 0.000 0.887 40 K HN 0.635 nan 8.250 nan 0.000 0.481 41 G N 2.971 111.777 108.800 0.009 0.000 2.268 41 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.240 41 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.240 41 G C -0.222 174.686 174.900 0.013 0.000 1.010 41 G CA 0.136 45.241 45.100 0.008 0.000 0.618 41 G HN 0.697 nan 8.290 nan 0.000 0.516 42 E N 0.217 120.424 120.200 0.011 0.000 2.415 42 E HA 0.417 4.767 4.350 -0.000 0.000 0.262 42 E C -0.174 176.437 176.600 0.017 0.000 1.038 42 E CA 0.148 56.554 56.400 0.010 0.000 0.921 42 E CB 1.670 31.373 29.700 0.005 0.000 0.950 42 E HN 0.173 nan 8.360 nan 0.000 0.438 43 V N 3.823 123.746 119.914 0.015 0.000 2.540 43 V HA 0.291 4.411 4.120 -0.000 0.000 0.302 43 V C -0.697 175.401 176.094 0.007 0.000 1.035 43 V CA -0.796 61.516 62.300 0.021 0.000 0.873 43 V CB 1.567 33.407 31.823 0.029 0.000 0.992 43 V HN 0.418 nan 8.190 nan 0.000 0.428 44 L N 6.476 127.702 121.223 0.005 0.000 2.333 44 L HA 0.705 5.045 4.340 -0.000 0.000 0.280 44 L C -0.804 176.062 176.870 -0.008 0.000 1.004 44 L CA 0.074 54.908 54.840 -0.009 0.000 0.820 44 L CB 1.480 43.532 42.059 -0.012 0.000 1.247 44 L HN 0.570 nan 8.230 nan 0.000 0.416 45 I N 5.409 125.961 120.570 -0.030 0.000 2.354 45 I HA 0.727 4.896 4.170 -0.000 0.000 0.286 45 I C -0.216 175.867 176.117 -0.056 0.000 1.007 45 I CA -0.217 61.063 61.300 -0.034 0.000 1.167 45 I CB 1.616 39.542 38.000 -0.123 0.000 1.320 45 I HN 0.717 nan 8.210 nan 0.000 0.458 46 A N 5.924 128.739 122.820 -0.008 0.000 2.374 46 A HA 0.679 4.999 4.320 -0.000 0.000 0.305 46 A C -0.677 176.883 177.584 -0.041 0.000 1.053 46 A CA -0.622 51.386 52.037 -0.048 0.000 0.726 46 A CB 1.182 20.133 19.000 -0.082 0.000 1.229 46 A HN 0.667 nan 8.150 nan 0.000 0.431 47 Q N 0.595 120.379 119.800 -0.027 0.000 2.260 47 Q HA 0.471 4.811 4.340 -0.000 0.000 0.238 47 Q C -1.104 174.829 176.000 -0.111 0.000 0.948 47 Q CA -0.274 55.538 55.803 0.015 0.000 0.895 47 Q CB 1.010 29.796 28.738 0.080 0.000 1.218 47 Q HN 0.656 nan 8.270 nan 0.000 0.470 48 F N 0.801 120.806 119.950 0.091 0.000 2.459 48 F HA 0.201 4.728 4.527 -0.001 0.000 0.346 48 F C 1.056 176.895 175.800 0.064 0.000 1.128 48 F CA 0.215 58.257 58.000 0.071 0.000 1.268 48 F CB 0.849 39.879 39.000 0.050 0.000 1.161 48 F HN 0.507 nan 8.300 nan 0.000 0.583 49 T N -2.196 112.514 114.554 0.259 0.000 2.681 49 T HA 0.244 4.593 4.350 -0.000 0.000 0.296 49 T C 0.664 175.415 174.700 0.086 0.000 1.157 49 T CA -0.746 61.442 62.100 0.147 0.000 1.025 49 T CB 1.336 70.284 68.868 0.134 0.000 1.441 49 T HN 0.634 nan 8.240 nan 0.000 0.504 50 E N -0.244 119.966 120.200 0.018 0.000 2.118 50 E HA -0.249 4.101 4.350 -0.000 0.000 0.195 50 E C 1.432 177.871 176.600 -0.268 0.000 0.992 50 E CA 1.762 58.082 56.400 -0.133 0.000 0.804 50 E CB -0.212 29.368 29.700 -0.200 0.000 0.741 50 E HN 0.749 nan 8.360 nan 0.000 0.458 51 H N -1.329 117.715 119.070 -0.044 0.000 2.525 51 H HA 0.151 4.706 4.556 -0.001 0.000 0.275 51 H C -0.084 175.194 175.328 -0.083 0.000 0.984 51 H CA 1.058 57.014 56.048 -0.153 0.000 1.264 51 H CB 0.739 30.296 29.762 -0.343 0.000 1.432 51 H HN -0.094 nan 8.280 nan 0.000 0.549 52 T N -0.207 114.454 114.554 0.178 0.000 2.815 52 T HA 0.215 4.564 4.350 -0.000 0.000 0.289 52 T C 0.530 175.446 174.700 0.360 0.000 1.000 52 T CA -0.385 61.911 62.100 0.327 0.000 0.958 52 T CB 1.372 70.457 68.868 0.361 0.000 0.944 52 T HN 0.294 nan 8.240 nan 0.000 0.442 53 S N 1.085 116.969 115.700 0.307 0.000 2.559 53 S HA 0.650 5.120 4.470 -0.000 0.000 0.226 53 S C 0.496 175.236 174.600 0.234 0.000 1.000 53 S CA -0.280 58.048 58.200 0.214 0.000 0.948 53 S CB 0.486 63.724 63.200 0.064 0.000 0.870 53 S HN 0.861 nan 8.310 nan 0.000 0.497 54 A N 0.789 123.839 122.820 0.382 0.000 2.594 54 A HA 0.795 5.115 4.320 -0.000 0.000 0.295 54 A C -1.486 176.275 177.584 0.295 0.000 1.071 54 A CA -0.754 51.517 52.037 0.390 0.000 0.685 54 A CB 1.072 20.190 19.000 0.196 0.000 1.285 54 A HN 0.381 nan 8.150 nan 0.000 0.405 55 I N 1.191 121.898 120.570 0.229 0.000 2.478 55 I HA 0.413 4.583 4.170 -0.000 0.000 0.287 55 I C -0.269 175.858 176.117 0.016 0.000 1.042 55 I CA -0.412 60.911 61.300 0.039 0.000 1.067 55 I CB 2.212 40.159 38.000 -0.089 0.000 1.233 55 I HN 0.687 nan 8.210 nan 0.000 0.431 56 K N 5.494 125.864 120.400 -0.051 0.000 2.182 56 K HA 0.721 5.040 4.320 -0.000 0.000 0.262 56 K C -1.431 175.121 176.600 -0.080 0.000 0.957 56 K CA -0.551 55.710 56.287 -0.044 0.000 0.842 56 K CB 1.854 34.333 32.500 -0.035 0.000 1.099 56 K HN 0.380 nan 8.250 nan 0.000 0.438 57 V N 4.896 124.784 119.914 -0.044 0.000 2.384 57 V HA 0.458 4.578 4.120 -0.000 0.000 0.287 57 V C -0.296 175.781 176.094 -0.028 0.000 1.020 57 V CA -0.805 61.467 62.300 -0.047 0.000 0.850 57 V CB 1.367 33.169 31.823 -0.036 0.000 0.987 57 V HN 0.753 nan 8.190 nan 0.000 0.436 58 R N 2.869 123.348 120.500 -0.034 0.000 2.494 58 R HA 0.744 5.084 4.340 -0.000 0.000 0.305 58 R C 0.300 176.593 176.300 -0.012 0.000 0.959 58 R CA 0.098 56.189 56.100 -0.014 0.000 0.864 58 R CB 1.978 32.272 30.300 -0.011 0.000 1.159 58 R HN 1.116 nan 8.270 nan 0.000 0.446 59 G N 2.034 110.834 108.800 -0.000 0.000 2.603 59 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.686 59 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.686 59 G C -1.206 173.699 174.900 0.009 0.000 1.286 59 G CA -0.898 44.203 45.100 0.003 0.000 0.871 59 G HN 0.512 nan 8.290 nan 0.000 0.568 60 K N 0.311 120.720 120.400 0.014 0.000 2.316 60 K HA 0.632 4.952 4.320 -0.000 0.000 0.289 60 K C 0.237 176.857 176.600 0.034 0.000 1.070 60 K CA 0.336 56.638 56.287 0.024 0.000 0.928 60 K CB 0.279 32.793 32.500 0.023 0.000 1.039 60 K HN 1.612 nan 8.250 nan 0.000 0.480 61 A N 4.118 126.967 122.820 0.048 0.000 2.594 61 A HA 0.346 4.665 4.320 -0.000 0.000 0.295 61 A C -2.205 175.448 177.584 0.115 0.000 1.071 61 A CA -0.760 51.318 52.037 0.068 0.000 0.685 61 A CB 0.879 19.898 19.000 0.032 0.000 1.285 61 A HN 0.723 nan 8.150 nan 0.000 0.405 62 Y N 1.178 121.478 120.300 0.001 0.000 2.341 62 Y HA 0.769 5.318 4.550 -0.001 0.000 0.337 62 Y C -0.936 174.967 175.900 0.005 0.000 1.014 62 Y CA -0.873 57.229 58.100 0.004 0.000 1.111 62 Y CB 1.014 39.477 38.460 0.005 0.000 1.194 62 Y HN 0.547 nan 8.280 nan 0.000 0.462 63 I N 6.095 126.309 120.570 -0.594 0.000 2.498 63 I HA 0.337 4.507 4.170 -0.000 0.000 0.290 63 I C -1.073 174.733 176.117 -0.518 0.000 1.032 63 I CA -0.704 60.359 61.300 -0.394 0.000 1.073 63 I CB 2.136 40.021 38.000 -0.190 0.000 1.251 63 I HN 0.556 nan 8.210 nan 0.000 0.426 64 Q N 4.339 123.933 119.800 -0.342 0.000 2.316 64 Q HA 0.611 4.950 4.340 -0.000 0.000 0.264 64 Q C -0.497 175.402 176.000 -0.168 0.000 0.987 64 Q CA -0.708 54.952 55.803 -0.239 0.000 0.852 64 Q CB 2.660 31.316 28.738 -0.137 0.000 1.287 64 Q HN 0.764 nan 8.270 nan 0.000 0.448 65 T N -2.099 112.354 114.554 -0.169 0.000 2.831 65 T HA 0.380 4.729 4.350 -0.000 0.000 0.287 65 T C 0.703 175.249 174.700 -0.257 0.000 1.070 65 T CA -0.861 61.107 62.100 -0.219 0.000 1.010 65 T CB 1.460 70.229 68.868 -0.164 0.000 1.264 65 T HN 0.635 nan 8.240 nan 0.000 0.532 66 R N -0.522 119.748 120.500 -0.383 0.000 2.154 66 R HA -0.159 4.181 4.340 -0.000 0.000 0.248 66 R C 1.594 177.709 176.300 -0.308 0.000 1.155 66 R CA 1.801 57.661 56.100 -0.400 0.000 0.979 66 R CB -0.395 29.579 30.300 -0.544 0.000 0.869 66 R HN 0.663 nan 8.270 nan 0.000 0.452 67 H N -1.637 117.397 119.070 -0.059 0.000 2.539 67 H HA 0.310 4.866 4.556 -0.000 0.000 0.269 67 H C 0.999 176.305 175.328 -0.037 0.000 0.980 67 H CA 0.862 56.886 56.048 -0.041 0.000 1.152 67 H CB 0.788 30.531 29.762 -0.031 0.000 1.407 67 H HN 0.458 nan 8.280 nan 0.000 0.564 68 G N 0.025 108.838 108.800 0.021 0.000 2.302 68 G HA2 0.082 4.042 3.960 -0.000 0.000 0.276 68 G HA3 0.082 4.042 3.960 -0.000 0.000 0.276 68 G C -1.045 173.830 174.900 -0.042 0.000 1.316 68 G CA -0.375 44.728 45.100 0.005 0.000 0.988 68 G HN 0.336 nan 8.290 nan 0.000 0.479 69 V N -1.569 118.323 119.914 -0.037 0.000 2.919 69 V HA 0.965 5.085 4.120 -0.000 0.000 0.316 69 V C 0.053 176.102 176.094 -0.074 0.000 1.077 69 V CA -0.773 61.459 62.300 -0.113 0.000 0.977 69 V CB 1.675 33.456 31.823 -0.069 0.000 1.039 69 V HN 1.712 nan 8.190 nan 0.000 0.441 70 I N 0.391 120.877 120.570 -0.140 0.000 2.947 70 I HA 0.560 4.730 4.170 -0.000 0.000 0.301 70 I C -1.211 174.873 176.117 -0.056 0.000 1.453 70 I CA -0.291 60.976 61.300 -0.055 0.000 0.984 70 I CB 2.547 40.525 38.000 -0.036 0.000 1.333 70 I HN 0.908 nan 8.210 nan 0.000 0.475 71 E N 3.369 123.583 120.200 0.024 0.000 2.210 71 E HA 0.434 4.784 4.350 -0.000 0.000 0.266 71 E C -0.981 175.638 176.600 0.031 0.000 0.883 71 E CA -0.732 55.701 56.400 0.055 0.000 0.761 71 E CB 1.937 31.705 29.700 0.114 0.000 1.156 71 E HN 0.592 nan 8.360 nan 0.000 0.412 72 S N 2.581 118.295 115.700 0.023 0.000 2.617 72 S HA 0.356 4.826 4.470 -0.000 0.000 0.269 72 S C -0.167 174.448 174.600 0.026 0.000 1.292 72 S CA -0.794 57.417 58.200 0.018 0.000 1.010 72 S CB 1.041 64.246 63.200 0.008 0.000 0.944 72 S HN 0.496 nan 8.310 nan 0.000 0.536 73 E N 0.267 120.479 120.200 0.021 0.000 2.367 73 E HA 0.648 4.997 4.350 -0.000 0.000 0.273 73 E C -0.167 176.443 176.600 0.016 0.000 0.903 73 E CA -1.461 54.951 56.400 0.021 0.000 0.764 73 E CB 1.549 31.262 29.700 0.021 0.000 1.252 73 E HN 0.700 nan 8.360 nan 0.000 0.446 74 G N 0.000 108.809 108.800 0.014 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 45.107 45.100 0.012 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925