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_T 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 0.000 174.726 174.700 0.043 0.000 0.000 5 T CA 0.000 62.119 62.100 0.031 0.000 0.000 5 T CB 0.000 68.879 68.868 0.019 0.000 0.000 6 N N 1.644 120.374 118.700 0.050 0.000 2.453 6 N HA 0.322 5.065 4.740 0.006 0.000 0.270 6 N C -0.237 175.326 175.510 0.089 0.000 1.195 6 N CA -0.057 53.032 53.050 0.066 0.000 0.902 6 N CB 0.604 39.122 38.487 0.051 0.000 1.186 6 N HN 0.465 nan 8.380 nan 0.000 0.510 7 S N -0.041 115.723 115.700 0.108 0.000 2.600 7 S HA 0.100 4.574 4.470 0.006 0.000 0.265 7 S C 0.161 174.875 174.600 0.190 0.000 1.325 7 S CA -0.412 57.872 58.200 0.140 0.000 1.002 7 S CB 1.074 64.375 63.200 0.168 0.000 0.921 7 S HN 0.268 nan 8.310 nan 0.000 0.554 8 D N 0.716 121.228 120.400 0.188 0.000 2.390 8 D HA 0.286 4.930 4.640 0.006 0.000 0.236 8 D C -0.393 176.020 176.300 0.189 0.000 1.189 8 D CA 0.662 54.741 54.000 0.132 0.000 0.887 8 D CB 0.369 41.259 40.800 0.150 0.000 1.198 8 D HN 0.380 nan 8.370 nan 0.000 0.444 9 F N -1.063 118.886 119.950 -0.001 0.000 2.650 9 F HA 0.599 5.130 4.527 0.007 0.000 0.320 9 F C -0.842 174.885 175.800 -0.123 0.000 1.091 9 F CA -1.196 56.739 58.000 -0.108 0.000 0.962 9 F CB 0.799 39.750 39.000 -0.083 0.000 1.363 9 F HN 0.080 nan 8.300 nan 0.000 0.482 10 V N -0.235 119.684 119.914 0.007 0.000 2.769 10 V HA 0.865 4.988 4.120 0.006 0.000 0.312 10 V C -1.052 175.113 176.094 0.118 0.000 1.061 10 V CA -1.079 61.189 62.300 -0.053 0.000 0.931 10 V CB 1.231 32.973 31.823 -0.135 0.000 1.010 10 V HN 0.847 nan 8.190 nan 0.000 0.433 11 V N 4.715 124.673 119.914 0.073 0.000 2.435 11 V HA 0.597 4.721 4.120 0.006 0.000 0.290 11 V C -0.285 175.815 176.094 0.009 0.000 1.030 11 V CA -0.258 62.092 62.300 0.083 0.000 0.881 11 V CB 1.277 33.170 31.823 0.117 0.000 0.983 11 V HN 0.812 nan 8.190 nan 0.000 0.445 12 I N 4.495 125.077 120.570 0.020 0.000 2.447 12 I HA 0.471 4.644 4.170 0.006 0.000 0.287 12 I C -0.280 175.868 176.117 0.052 0.000 1.023 12 I CA -0.387 60.922 61.300 0.014 0.000 1.083 12 I CB 1.838 39.832 38.000 -0.010 0.000 1.245 12 I HN 0.483 nan 8.210 nan 0.000 0.434 13 K N 5.260 125.721 120.400 0.102 0.000 2.265 13 K HA 0.756 5.080 4.320 0.006 0.000 0.267 13 K C -0.403 176.247 176.600 0.085 0.000 0.994 13 K CA -0.589 55.761 56.287 0.105 0.000 0.860 13 K CB 1.460 34.055 32.500 0.158 0.000 1.099 13 K HN 0.741 nan 8.250 nan 0.000 0.448 14 A N 5.254 128.102 122.820 0.047 0.000 2.492 14 A HA 0.175 4.499 4.320 0.006 0.000 0.254 14 A C 0.616 178.221 177.584 0.033 0.000 1.091 14 A CA -0.155 51.902 52.037 0.033 0.000 0.768 14 A CB -0.081 18.928 19.000 0.016 0.000 1.028 14 A HN 0.923 nan 8.150 nan 0.000 0.498 15 L N 1.593 122.838 121.223 0.036 0.000 2.607 15 L HA 0.208 4.552 4.340 0.006 0.000 0.228 15 L C 0.802 177.680 176.870 0.014 0.000 1.123 15 L CA 0.289 55.144 54.840 0.025 0.000 0.890 15 L CB -0.536 41.544 42.059 0.034 0.000 1.103 15 L HN 0.960 nan 8.230 nan 0.000 0.468 16 E N -2.235 117.972 120.200 0.012 0.000 2.445 16 E HA 0.283 4.636 4.350 0.006 0.000 0.279 16 E C -1.497 175.105 176.600 0.005 0.000 1.018 16 E CA -0.989 55.416 56.400 0.007 0.000 0.816 16 E CB 1.116 30.821 29.700 0.008 0.000 1.356 16 E HN -0.196 nan 8.360 nan 0.000 0.462 17 D N -0.172 120.229 120.400 0.002 0.000 2.362 17 D HA 0.321 4.965 4.640 0.006 0.000 0.242 17 D C 0.908 177.207 176.300 -0.001 0.000 1.132 17 D CA 1.486 55.486 54.000 0.000 0.000 0.907 17 D CB 1.201 42.001 40.800 -0.000 0.000 1.195 17 D HN 0.869 nan 8.370 nan 0.000 0.429 18 G N 0.356 109.153 108.800 -0.005 0.000 2.143 18 G HA2 -0.256 3.708 3.960 0.006 0.000 0.248 18 G HA3 -0.256 3.708 3.960 0.006 0.000 0.248 18 G C 0.377 175.270 174.900 -0.012 0.000 0.991 18 G CA 0.102 45.197 45.100 -0.008 0.000 0.689 18 G HN 0.461 nan 8.290 nan 0.000 0.522 19 V N 0.814 120.721 119.914 -0.011 0.000 2.763 19 V HA 0.179 4.303 4.120 0.006 0.000 0.306 19 V C 0.813 176.886 176.094 -0.034 0.000 1.059 19 V CA 0.173 62.463 62.300 -0.016 0.000 1.138 19 V CB 1.212 33.030 31.823 -0.008 0.000 0.940 19 V HN 0.439 nan 8.190 nan 0.000 0.489 20 N N 2.941 121.612 118.700 -0.049 0.000 2.443 20 N HA 0.432 5.176 4.740 0.006 0.000 0.269 20 N C -1.256 174.190 175.510 -0.107 0.000 0.985 20 N CA -0.428 52.571 53.050 -0.086 0.000 0.921 20 N CB 2.115 40.547 38.487 -0.093 0.000 1.195 20 N HN 0.392 nan 8.380 nan 0.000 0.492 21 V N 5.005 124.848 119.914 -0.119 0.000 2.347 21 V HA 0.438 4.562 4.120 0.006 0.000 0.280 21 V C 0.166 176.143 176.094 -0.197 0.000 1.021 21 V CA -0.458 61.767 62.300 -0.124 0.000 0.847 21 V CB 0.995 32.772 31.823 -0.078 0.000 0.990 21 V HN 0.520 nan 8.190 nan 0.000 0.444 22 I N 4.120 124.533 120.570 -0.261 0.000 2.362 22 I HA 0.520 4.693 4.170 0.006 0.000 0.289 22 I C 0.886 176.813 176.117 -0.317 0.000 0.994 22 I CA -0.377 60.661 61.300 -0.437 0.000 1.158 22 I CB 1.784 39.337 38.000 -0.746 0.000 1.315 22 I HN 0.674 nan 8.210 nan 0.000 0.451 23 G N 6.942 115.543 108.800 -0.332 0.000 2.333 23 G HA2 0.514 4.478 3.960 0.006 0.000 0.290 23 G HA3 0.514 4.478 3.960 0.006 0.000 0.290 23 G C -0.659 174.160 174.900 -0.135 0.000 1.150 23 G CA -0.346 44.622 45.100 -0.219 0.000 0.895 23 G HN 0.238 nan 8.290 nan 0.000 0.444 24 L N 2.216 123.507 121.223 0.113 0.000 2.334 24 L HA 0.377 4.721 4.340 0.006 0.000 0.277 24 L C 1.339 178.421 176.870 0.354 0.000 1.075 24 L CA -0.675 54.308 54.840 0.238 0.000 0.804 24 L CB 1.318 43.495 42.059 0.197 0.000 1.174 24 L HN 0.659 nan 8.230 nan 0.000 0.438 25 T N 0.644 115.410 114.554 0.353 0.000 2.902 25 T HA 0.174 4.528 4.350 0.006 0.000 0.301 25 T C 0.478 175.273 174.700 0.158 0.000 1.012 25 T CA -0.602 61.656 62.100 0.262 0.000 1.151 25 T CB 0.185 69.174 68.868 0.200 0.000 0.946 25 T HN 0.541 nan 8.240 nan 0.000 0.542 26 R N 1.833 122.396 120.500 0.104 0.000 2.623 26 R HA 0.461 4.805 4.340 0.006 0.000 0.271 26 R C 0.933 177.253 176.300 0.032 0.000 1.043 26 R CA 1.250 57.380 56.100 0.049 0.000 1.083 26 R CB -0.497 29.802 30.300 -0.001 0.000 0.974 26 R HN 1.198 nan 8.270 nan 0.000 0.436 27 G N 1.372 110.186 108.800 0.023 0.000 2.318 27 G HA2 -0.047 3.917 3.960 0.006 0.000 0.367 27 G HA3 -0.047 3.917 3.960 0.006 0.000 0.367 27 G C 0.178 175.091 174.900 0.021 0.000 1.260 27 G CA -0.111 44.998 45.100 0.014 0.000 1.055 27 G HN 0.727 nan 8.290 nan 0.000 0.484 28 A N -0.801 122.030 122.820 0.018 0.000 1.933 28 A HA 0.243 4.567 4.320 0.006 0.000 0.218 28 A C 1.117 178.718 177.584 0.027 0.000 1.175 28 A CA 2.620 54.668 52.037 0.019 0.000 0.628 28 A CB -0.389 18.619 19.000 0.014 0.000 0.814 28 A HN 0.761 nan 8.150 nan 0.000 0.444 29 D N -0.802 119.620 120.400 0.037 0.000 2.193 29 D HA 0.470 5.114 4.640 0.006 0.000 0.249 29 D C -0.945 175.395 176.300 0.067 0.000 1.034 29 D CA 0.234 54.262 54.000 0.046 0.000 0.902 29 D CB 1.157 41.986 40.800 0.049 0.000 1.182 29 D HN -0.007 nan 8.370 nan 0.000 0.436 30 T N 3.882 118.478 114.554 0.070 0.000 3.060 30 T HA 0.382 4.736 4.350 0.006 0.000 0.367 30 T C 0.090 174.858 174.700 0.114 0.000 1.229 30 T CA -0.775 61.386 62.100 0.102 0.000 1.104 30 T CB 0.357 69.278 68.868 0.088 0.000 1.083 30 T HN 0.353 nan 8.240 nan 0.000 0.524 31 R N 0.704 121.297 120.500 0.154 0.000 2.950 31 R HA 0.725 5.068 4.340 0.006 0.000 0.253 31 R C -1.110 175.404 176.300 0.357 0.000 1.168 31 R CA -0.982 55.211 56.100 0.154 0.000 1.014 31 R CB 0.791 31.143 30.300 0.087 0.000 1.228 31 R HN 0.076 nan 8.270 nan 0.000 0.487 32 F N 1.997 121.979 119.950 0.053 0.000 2.456 32 F HA 0.174 4.705 4.527 0.007 0.000 0.358 32 F C 1.332 177.175 175.800 0.072 0.000 1.095 32 F CA -0.703 57.310 58.000 0.022 0.000 1.216 32 F CB 0.705 39.691 39.000 -0.023 0.000 1.125 32 F HN 0.807 nan 8.300 nan 0.000 0.549 33 H N -0.382 118.821 119.070 0.221 0.000 2.729 33 H HA 0.232 4.792 4.556 0.006 0.000 0.263 33 H C -0.341 175.094 175.328 0.179 0.000 0.961 33 H CA 0.251 56.400 56.048 0.168 0.000 1.217 33 H CB 0.305 30.150 29.762 0.138 0.000 1.447 33 H HN 0.554 nan 8.280 nan 0.000 0.496 34 H N -0.244 118.500 119.070 -0.543 0.000 2.974 34 H HA 0.519 5.078 4.556 0.006 0.000 0.366 34 H C -1.567 173.578 175.328 -0.305 0.000 1.155 34 H CA -0.777 55.096 56.048 -0.293 0.000 1.186 34 H CB 2.233 31.855 29.762 -0.233 0.000 1.799 34 H HN 0.164 nan 8.280 nan 0.000 0.541 35 S N 3.268 118.465 115.700 -0.837 0.000 2.566 35 S HA 0.268 4.741 4.470 0.006 0.000 0.324 35 S C -0.943 173.233 174.600 -0.707 0.000 1.081 35 S CA -0.685 57.144 58.200 -0.619 0.000 1.105 35 S CB 0.499 63.477 63.200 -0.370 0.000 0.981 35 S HN 0.643 nan 8.310 nan 0.000 0.464 36 E N 3.326 123.309 120.200 -0.362 0.000 2.200 36 E HA 0.406 4.760 4.350 0.006 0.000 0.283 36 E C -1.042 175.504 176.600 -0.091 0.000 1.015 36 E CA -0.425 55.913 56.400 -0.105 0.000 0.819 36 E CB 0.606 30.364 29.700 0.097 0.000 1.081 36 E HN 0.278 nan 8.360 nan 0.000 0.397 37 K N 3.705 124.068 120.400 -0.062 0.000 2.234 37 K HA 0.408 4.732 4.320 0.006 0.000 0.277 37 K C -0.877 175.711 176.600 -0.020 0.000 1.038 37 K CA -0.182 56.078 56.287 -0.046 0.000 0.888 37 K CB 0.697 33.173 32.500 -0.040 0.000 1.091 37 K HN 0.497 nan 8.250 nan 0.000 0.467 38 L N 2.915 124.127 121.223 -0.018 0.000 2.317 38 L HA 0.418 4.761 4.340 0.006 0.000 0.281 38 L C 0.062 176.929 176.870 -0.005 0.000 1.024 38 L CA -0.986 53.849 54.840 -0.007 0.000 0.810 38 L CB 1.463 43.519 42.059 -0.005 0.000 1.240 38 L HN 0.513 nan 8.230 nan 0.000 0.427 39 D N 1.872 122.271 120.400 -0.002 0.000 2.383 39 D HA 0.097 4.741 4.640 0.006 0.000 0.248 39 D C -0.015 176.286 176.300 0.002 0.000 1.170 39 D CA -0.414 53.586 54.000 -0.001 0.000 0.977 39 D CB 1.192 41.991 40.800 -0.001 0.000 1.120 39 D HN 0.325 nan 8.370 nan 0.000 0.481 40 K N -0.121 120.280 120.400 0.002 0.000 2.472 40 K HA 0.151 4.474 4.320 0.006 0.000 0.280 40 K C 0.928 177.530 176.600 0.003 0.000 1.028 40 K CA 0.804 57.093 56.287 0.003 0.000 1.045 40 K CB 0.057 32.558 32.500 0.001 0.000 0.902 40 K HN 0.638 nan 8.250 nan 0.000 0.478 41 G N 2.922 111.726 108.800 0.006 0.000 2.217 41 G HA2 -0.268 3.696 3.960 0.006 0.000 0.246 41 G HA3 -0.268 3.696 3.960 0.006 0.000 0.246 41 G C -0.192 174.713 174.900 0.009 0.000 0.990 41 G CA 0.102 45.205 45.100 0.005 0.000 0.627 41 G HN 0.687 nan 8.290 nan 0.000 0.522 42 E N 0.135 120.340 120.200 0.009 0.000 2.392 42 E HA 0.418 4.772 4.350 0.006 0.000 0.264 42 E C -0.123 176.487 176.600 0.016 0.000 1.024 42 E CA -0.029 56.376 56.400 0.008 0.000 0.903 42 E CB 1.704 31.407 29.700 0.005 0.000 0.963 42 E HN 0.141 nan 8.360 nan 0.000 0.432 43 V N 4.210 124.132 119.914 0.014 0.000 2.417 43 V HA 0.263 4.386 4.120 0.006 0.000 0.291 43 V C -0.597 175.502 176.094 0.008 0.000 1.024 43 V CA -0.756 61.557 62.300 0.022 0.000 0.861 43 V CB 1.455 33.295 31.823 0.028 0.000 0.985 43 V HN 0.425 nan 8.190 nan 0.000 0.436 44 L N 6.863 128.091 121.223 0.008 0.000 2.313 44 L HA 0.685 5.029 4.340 0.006 0.000 0.283 44 L C -0.725 176.142 176.870 -0.005 0.000 1.013 44 L CA 0.130 54.966 54.840 -0.007 0.000 0.816 44 L CB 1.364 43.417 42.059 -0.010 0.000 1.236 44 L HN 0.565 nan 8.230 nan 0.000 0.419 45 I N 5.627 126.182 120.570 -0.026 0.000 2.354 45 I HA 0.705 4.879 4.170 0.006 0.000 0.286 45 I C -0.215 175.871 176.117 -0.051 0.000 1.007 45 I CA -0.226 61.056 61.300 -0.029 0.000 1.167 45 I CB 1.539 39.469 38.000 -0.117 0.000 1.320 45 I HN 0.749 nan 8.210 nan 0.000 0.458 46 A N 6.150 128.967 122.820 -0.006 0.000 2.359 46 A HA 0.629 4.953 4.320 0.006 0.000 0.303 46 A C -0.650 176.899 177.584 -0.057 0.000 1.066 46 A CA -0.634 51.373 52.037 -0.050 0.000 0.730 46 A CB 1.091 20.042 19.000 -0.082 0.000 1.211 46 A HN 0.666 nan 8.150 nan 0.000 0.439 47 Q N 0.724 120.501 119.800 -0.038 0.000 2.312 47 Q HA 0.431 4.775 4.340 0.006 0.000 0.236 47 Q C -1.076 174.830 176.000 -0.157 0.000 0.965 47 Q CA -0.092 55.698 55.803 -0.021 0.000 0.894 47 Q CB 0.869 29.645 28.738 0.064 0.000 1.225 47 Q HN 0.648 nan 8.270 nan 0.000 0.478 48 F N 0.872 120.871 119.950 0.082 0.000 2.429 48 F HA 0.207 4.737 4.527 0.005 0.000 0.348 48 F C 1.037 176.871 175.800 0.057 0.000 1.109 48 F CA 0.089 58.127 58.000 0.064 0.000 1.232 48 F CB 0.855 39.880 39.000 0.041 0.000 1.157 48 F HN 0.499 nan 8.300 nan 0.000 0.564 49 T N -2.075 112.625 114.554 0.243 0.000 2.696 49 T HA 0.251 4.604 4.350 0.006 0.000 0.291 49 T C 0.745 175.483 174.700 0.064 0.000 1.095 49 T CA -0.716 61.463 62.100 0.132 0.000 1.026 49 T CB 1.333 70.274 68.868 0.121 0.000 1.390 49 T HN 0.652 nan 8.240 nan 0.000 0.513 50 E N -0.208 119.983 120.200 -0.014 0.000 2.171 50 E HA -0.272 4.082 4.350 0.006 0.000 0.197 50 E C 1.279 177.687 176.600 -0.320 0.000 0.997 50 E CA 1.800 58.096 56.400 -0.173 0.000 0.810 50 E CB -0.214 29.336 29.700 -0.249 0.000 0.738 50 E HN 0.767 nan 8.360 nan 0.000 0.467 51 H N -1.475 117.552 119.070 -0.071 0.000 2.595 51 H HA 0.200 4.760 4.556 0.006 0.000 0.265 51 H C -0.274 174.940 175.328 -0.189 0.000 0.953 51 H CA 0.925 56.844 56.048 -0.215 0.000 1.197 51 H CB 0.984 30.498 29.762 -0.412 0.000 1.438 51 H HN -0.086 nan 8.280 nan 0.000 0.531 52 T N -0.228 114.402 114.554 0.127 0.000 2.847 52 T HA 0.215 4.568 4.350 0.006 0.000 0.291 52 T C 0.444 175.341 174.700 0.330 0.000 0.998 52 T CA -0.479 61.806 62.100 0.308 0.000 0.967 52 T CB 1.438 70.550 68.868 0.407 0.000 0.954 52 T HN 0.265 nan 8.240 nan 0.000 0.441 53 S N 0.867 116.737 115.700 0.285 0.000 2.603 53 S HA 0.657 5.131 4.470 0.006 0.000 0.232 53 S C 0.439 175.166 174.600 0.212 0.000 1.016 53 S CA -0.277 58.048 58.200 0.209 0.000 0.976 53 S CB 0.494 63.731 63.200 0.061 0.000 0.921 53 S HN 0.902 nan 8.310 nan 0.000 0.516 54 A N 0.836 123.862 122.820 0.344 0.000 2.547 54 A HA 0.783 5.107 4.320 0.006 0.000 0.297 54 A C -1.412 176.342 177.584 0.282 0.000 1.056 54 A CA -0.699 51.534 52.037 0.326 0.000 0.688 54 A CB 1.070 20.171 19.000 0.169 0.000 1.282 54 A HN 0.384 nan 8.150 nan 0.000 0.400 55 I N 1.327 122.038 120.570 0.235 0.000 2.466 55 I HA 0.430 4.603 4.170 0.006 0.000 0.289 55 I C -0.205 175.927 176.117 0.025 0.000 1.026 55 I CA -0.486 60.851 61.300 0.061 0.000 1.078 55 I CB 2.242 40.217 38.000 -0.041 0.000 1.249 55 I HN 0.707 nan 8.210 nan 0.000 0.429 56 K N 5.717 126.092 120.400 -0.041 0.000 2.206 56 K HA 0.708 5.032 4.320 0.006 0.000 0.264 56 K C -1.526 175.029 176.600 -0.075 0.000 0.967 56 K CA -0.500 55.762 56.287 -0.042 0.000 0.844 56 K CB 1.683 34.160 32.500 -0.038 0.000 1.099 56 K HN 0.389 nan 8.250 nan 0.000 0.441 57 V N 4.854 124.743 119.914 -0.042 0.000 2.448 57 V HA 0.485 4.609 4.120 0.006 0.000 0.295 57 V C -0.301 175.777 176.094 -0.028 0.000 1.025 57 V CA -0.826 61.447 62.300 -0.045 0.000 0.859 57 V CB 1.430 33.233 31.823 -0.032 0.000 0.988 57 V HN 0.765 nan 8.190 nan 0.000 0.431 58 R N 2.667 123.147 120.500 -0.033 0.000 2.494 58 R HA 0.737 5.080 4.340 0.006 0.000 0.305 58 R C 0.259 176.552 176.300 -0.011 0.000 0.959 58 R CA 0.126 56.217 56.100 -0.014 0.000 0.864 58 R CB 1.977 32.269 30.300 -0.013 0.000 1.159 58 R HN 1.143 nan 8.270 nan 0.000 0.446 59 G N 2.057 110.857 108.800 0.001 0.000 2.612 59 G HA2 -0.208 3.756 3.960 0.006 0.000 0.686 59 G HA3 -0.208 3.756 3.960 0.006 0.000 0.686 59 G C -1.152 173.754 174.900 0.010 0.000 1.274 59 G CA -0.913 44.189 45.100 0.004 0.000 0.849 59 G HN 0.520 nan 8.290 nan 0.000 0.595 60 K N 0.273 120.683 120.400 0.015 0.000 2.383 60 K HA 0.600 4.924 4.320 0.006 0.000 0.286 60 K C 0.342 176.964 176.600 0.036 0.000 1.051 60 K CA 0.494 56.796 56.287 0.026 0.000 0.974 60 K CB 0.192 32.706 32.500 0.024 0.000 0.968 60 K HN 1.571 nan 8.250 nan 0.000 0.475 61 A N 4.135 126.985 122.820 0.050 0.000 2.594 61 A HA 0.322 4.645 4.320 0.006 0.000 0.295 61 A C -2.177 175.481 177.584 0.123 0.000 1.071 61 A CA -0.740 51.340 52.037 0.072 0.000 0.685 61 A CB 0.826 19.847 19.000 0.036 0.000 1.285 61 A HN 0.713 nan 8.150 nan 0.000 0.405 62 Y N 1.608 121.908 120.300 0.001 0.000 2.328 62 Y HA 0.735 5.287 4.550 0.004 0.000 0.337 62 Y C -0.813 175.090 175.900 0.005 0.000 1.008 62 Y CA -0.719 57.383 58.100 0.004 0.000 1.129 62 Y CB 0.848 39.310 38.460 0.005 0.000 1.185 62 Y HN 0.533 nan 8.280 nan 0.000 0.476 63 I N 6.325 126.623 120.570 -0.453 0.000 2.465 63 I HA 0.350 4.523 4.170 0.006 0.000 0.291 63 I C -0.959 174.868 176.117 -0.482 0.000 1.014 63 I CA -0.744 60.355 61.300 -0.336 0.000 1.093 63 I CB 1.973 39.871 38.000 -0.171 0.000 1.267 63 I HN 0.538 nan 8.210 nan 0.000 0.431 64 Q N 4.503 124.114 119.800 -0.315 0.000 2.312 64 Q HA 0.623 4.967 4.340 0.006 0.000 0.263 64 Q C -0.482 175.419 176.000 -0.166 0.000 0.995 64 Q CA -0.769 54.896 55.803 -0.230 0.000 0.853 64 Q CB 2.689 31.351 28.738 -0.128 0.000 1.300 64 Q HN 0.773 nan 8.270 nan 0.000 0.448 65 T N -2.338 112.114 114.554 -0.169 0.000 2.831 65 T HA 0.371 4.725 4.350 0.006 0.000 0.287 65 T C 0.638 175.191 174.700 -0.245 0.000 1.070 65 T CA -0.888 61.079 62.100 -0.222 0.000 1.010 65 T CB 1.477 70.237 68.868 -0.180 0.000 1.264 65 T HN 0.652 nan 8.240 nan 0.000 0.532 66 R N -0.502 119.778 120.500 -0.366 0.000 2.139 66 R HA -0.143 4.200 4.340 0.006 0.000 0.243 66 R C 1.379 177.548 176.300 -0.218 0.000 1.145 66 R CA 1.694 57.584 56.100 -0.349 0.000 0.976 66 R CB -0.402 29.603 30.300 -0.492 0.000 0.866 66 R HN 0.668 nan 8.270 nan 0.000 0.449 67 H N -1.299 117.734 119.070 -0.062 0.000 2.539 67 H HA 0.330 4.888 4.556 0.003 0.000 0.269 67 H C 0.880 176.183 175.328 -0.042 0.000 0.980 67 H CA 0.763 56.785 56.048 -0.043 0.000 1.152 67 H CB 0.624 30.366 29.762 -0.033 0.000 1.407 67 H HN 0.474 nan 8.280 nan 0.000 0.564 68 G N -0.013 108.801 108.800 0.023 0.000 2.316 68 G HA2 -0.006 3.958 3.960 0.006 0.000 0.349 68 G HA3 -0.006 3.958 3.960 0.006 0.000 0.349 68 G C -0.855 174.013 174.900 -0.053 0.000 1.274 68 G CA -0.437 44.662 45.100 -0.001 0.000 1.018 68 G HN 0.396 nan 8.290 nan 0.000 0.486 69 V N -1.495 118.384 119.914 -0.058 0.000 2.881 69 V HA 0.962 5.086 4.120 0.006 0.000 0.316 69 V C 0.225 176.254 176.094 -0.109 0.000 1.070 69 V CA -0.651 61.559 62.300 -0.150 0.000 0.976 69 V CB 1.664 33.406 31.823 -0.135 0.000 1.038 69 V HN 1.703 nan 8.190 nan 0.000 0.446 70 I N 0.576 121.039 120.570 -0.178 0.000 2.947 70 I HA 0.520 4.693 4.170 0.006 0.000 0.301 70 I C -1.212 174.852 176.117 -0.088 0.000 1.453 70 I CA -0.404 60.847 61.300 -0.083 0.000 0.984 70 I CB 2.552 40.521 38.000 -0.051 0.000 1.333 70 I HN 0.881 nan 8.210 nan 0.000 0.475 71 E N 3.434 123.637 120.200 0.005 0.000 2.176 71 E HA 0.387 4.741 4.350 0.006 0.000 0.267 71 E C -0.862 175.754 176.600 0.026 0.000 0.893 71 E CA -0.652 55.775 56.400 0.046 0.000 0.761 71 E CB 1.951 31.714 29.700 0.105 0.000 1.133 71 E HN 0.581 nan 8.360 nan 0.000 0.409 72 S N 2.614 118.327 115.700 0.021 0.000 2.592 72 S HA 0.322 4.796 4.470 0.006 0.000 0.271 72 S C 0.001 174.616 174.600 0.025 0.000 1.326 72 S CA -0.724 57.487 58.200 0.017 0.000 1.024 72 S CB 1.324 64.529 63.200 0.009 0.000 0.921 72 S HN 0.442 nan 8.310 nan 0.000 0.527 73 E N -0.184 120.029 120.200 0.020 0.000 2.288 73 E HA 0.587 4.941 4.350 0.006 0.000 0.268 73 E C 0.199 176.808 176.600 0.016 0.000 0.885 73 E CA -0.980 55.432 56.400 0.020 0.000 0.767 73 E CB 1.967 31.679 29.700 0.020 0.000 1.220 73 E HN 0.785 nan 8.360 nan 0.000 0.427 74 G N 0.000 108.809 108.800 0.015 0.000 5.446 74 G HA2 0.000 3.964 3.960 0.006 0.000 0.244 74 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 74 G CA 0.000 45.108 45.100 0.012 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925