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_D 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 0.000 174.730 174.700 0.049 0.000 0.000 5 T CA 0.000 62.126 62.100 0.043 0.000 0.000 5 T CB 0.000 68.886 68.868 0.030 0.000 0.000 6 N N 1.396 120.130 118.700 0.056 0.000 2.558 6 N HA 0.377 5.117 4.740 0.001 0.000 0.281 6 N C -0.084 175.485 175.510 0.099 0.000 1.219 6 N CA -0.237 52.855 53.050 0.071 0.000 0.942 6 N CB 0.412 38.932 38.487 0.055 0.000 1.241 6 N HN 0.394 nan 8.380 nan 0.000 0.511 7 S N -0.683 115.091 115.700 0.123 0.000 2.655 7 S HA 0.143 4.614 4.470 0.001 0.000 0.265 7 S C -0.074 174.655 174.600 0.215 0.000 1.240 7 S CA -0.735 57.559 58.200 0.157 0.000 0.986 7 S CB 0.784 64.095 63.200 0.185 0.000 0.985 7 S HN 0.247 nan 8.310 nan 0.000 0.562 8 D N 0.851 121.381 120.400 0.216 0.000 2.390 8 D HA 0.323 4.963 4.640 0.001 0.000 0.236 8 D C -0.408 176.041 176.300 0.247 0.000 1.189 8 D CA 0.679 54.790 54.000 0.184 0.000 0.887 8 D CB 0.317 41.218 40.800 0.169 0.000 1.198 8 D HN 0.416 nan 8.370 nan 0.000 0.444 9 F N -1.289 118.674 119.950 0.021 0.000 2.629 9 F HA 0.587 5.115 4.527 0.001 0.000 0.316 9 F C -0.883 174.859 175.800 -0.096 0.000 1.081 9 F CA -1.262 56.687 58.000 -0.086 0.000 0.954 9 F CB 0.915 39.880 39.000 -0.058 0.000 1.337 9 F HN 0.095 nan 8.300 nan 0.000 0.474 10 V N -0.019 119.896 119.914 0.002 0.000 2.769 10 V HA 0.862 4.983 4.120 0.001 0.000 0.312 10 V C -1.259 174.911 176.094 0.126 0.000 1.061 10 V CA -1.022 61.252 62.300 -0.044 0.000 0.931 10 V CB 1.306 33.065 31.823 -0.106 0.000 1.010 10 V HN 0.865 nan 8.190 nan 0.000 0.433 11 V N 5.418 125.394 119.914 0.104 0.000 2.394 11 V HA 0.560 4.680 4.120 0.001 0.000 0.282 11 V C -0.182 175.955 176.094 0.072 0.000 1.031 11 V CA -0.214 62.164 62.300 0.129 0.000 0.881 11 V CB 1.155 33.075 31.823 0.162 0.000 0.982 11 V HN 0.806 nan 8.190 nan 0.000 0.451 12 I N 4.929 125.539 120.570 0.066 0.000 2.410 12 I HA 0.460 4.630 4.170 0.001 0.000 0.286 12 I C -0.115 176.045 176.117 0.072 0.000 1.009 12 I CA -0.301 61.033 61.300 0.057 0.000 1.111 12 I CB 1.612 39.630 38.000 0.030 0.000 1.262 12 I HN 0.463 nan 8.210 nan 0.000 0.443 13 K N 5.638 126.100 120.400 0.104 0.000 2.339 13 K HA 0.703 5.024 4.320 0.001 0.000 0.264 13 K C -0.397 176.250 176.600 0.078 0.000 0.986 13 K CA -0.616 55.727 56.287 0.093 0.000 0.866 13 K CB 1.412 33.985 32.500 0.122 0.000 1.103 13 K HN 0.741 nan 8.250 nan 0.000 0.441 14 A N 5.241 128.089 122.820 0.046 0.000 2.524 14 A HA 0.122 4.442 4.320 0.001 0.000 0.250 14 A C 0.693 178.295 177.584 0.030 0.000 1.078 14 A CA 0.018 52.074 52.037 0.033 0.000 0.761 14 A CB -0.068 18.942 19.000 0.018 0.000 1.012 14 A HN 0.926 nan 8.150 nan 0.000 0.500 15 L N 1.585 122.828 121.223 0.034 0.000 2.607 15 L HA 0.207 4.547 4.340 0.001 0.000 0.228 15 L C 0.875 177.752 176.870 0.012 0.000 1.123 15 L CA 0.313 55.168 54.840 0.024 0.000 0.890 15 L CB -0.407 41.675 42.059 0.039 0.000 1.103 15 L HN 0.956 nan 8.230 nan 0.000 0.468 16 E N -2.117 118.089 120.200 0.010 0.000 2.445 16 E HA 0.274 4.625 4.350 0.001 0.000 0.279 16 E C -1.509 175.092 176.600 0.001 0.000 1.018 16 E CA -0.981 55.421 56.400 0.004 0.000 0.816 16 E CB 1.123 30.825 29.700 0.003 0.000 1.356 16 E HN -0.223 nan 8.360 nan 0.000 0.462 17 D N -0.073 120.325 120.400 -0.002 0.000 2.382 17 D HA 0.321 4.961 4.640 0.001 0.000 0.240 17 D C 1.002 177.297 176.300 -0.009 0.000 1.146 17 D CA 1.656 55.653 54.000 -0.005 0.000 0.897 17 D CB 0.995 41.792 40.800 -0.005 0.000 1.197 17 D HN 0.857 nan 8.370 nan 0.000 0.432 18 G N 0.224 109.017 108.800 -0.012 0.000 2.143 18 G HA2 -0.260 3.701 3.960 0.001 0.000 0.248 18 G HA3 -0.260 3.701 3.960 0.001 0.000 0.248 18 G C 0.380 175.266 174.900 -0.025 0.000 0.991 18 G CA 0.171 45.259 45.100 -0.020 0.000 0.689 18 G HN 0.481 nan 8.290 nan 0.000 0.522 19 V N 0.744 120.648 119.914 -0.017 0.000 2.694 19 V HA 0.268 4.388 4.120 0.001 0.000 0.306 19 V C 0.656 176.731 176.094 -0.032 0.000 1.054 19 V CA 0.405 62.694 62.300 -0.019 0.000 1.161 19 V CB 1.430 33.250 31.823 -0.004 0.000 0.916 19 V HN 0.484 nan 8.190 nan 0.000 0.490 20 N N 3.848 122.520 118.700 -0.046 0.000 2.483 20 N HA 0.345 5.086 4.740 0.001 0.000 0.267 20 N C -1.070 174.401 175.510 -0.065 0.000 0.998 20 N CA -0.359 52.647 53.050 -0.072 0.000 0.918 20 N CB 1.827 40.250 38.487 -0.107 0.000 1.215 20 N HN 0.333 nan 8.380 nan 0.000 0.500 21 V N 5.241 125.126 119.914 -0.049 0.000 2.364 21 V HA 0.446 4.566 4.120 0.001 0.000 0.272 21 V C 0.437 176.507 176.094 -0.041 0.000 1.036 21 V CA -0.493 61.789 62.300 -0.030 0.000 0.880 21 V CB 0.524 32.348 31.823 0.001 0.000 0.991 21 V HN 0.501 nan 8.190 nan 0.000 0.460 22 I N 4.371 124.913 120.570 -0.047 0.000 2.355 22 I HA 0.521 4.692 4.170 0.001 0.000 0.288 22 I C 0.860 176.977 176.117 -0.001 0.000 0.999 22 I CA -0.204 61.063 61.300 -0.056 0.000 1.163 22 I CB 1.660 39.590 38.000 -0.117 0.000 1.316 22 I HN 0.682 nan 8.210 nan 0.000 0.454 23 G N 6.969 115.753 108.800 -0.027 0.000 2.325 23 G HA2 0.561 4.522 3.960 0.001 0.000 0.298 23 G HA3 0.561 4.522 3.960 0.001 0.000 0.298 23 G C -0.786 174.074 174.900 -0.066 0.000 1.134 23 G CA -0.337 44.722 45.100 -0.069 0.000 0.876 23 G HN 0.234 nan 8.290 nan 0.000 0.452 24 L N 2.093 123.401 121.223 0.142 0.000 2.322 24 L HA 0.434 4.775 4.340 0.001 0.000 0.279 24 L C 1.242 178.303 176.870 0.319 0.000 1.036 24 L CA -0.788 54.181 54.840 0.215 0.000 0.807 24 L CB 1.493 43.655 42.059 0.173 0.000 1.226 24 L HN 0.678 nan 8.230 nan 0.000 0.433 25 T N 0.787 115.533 114.554 0.319 0.000 2.888 25 T HA 0.241 4.591 4.350 0.001 0.000 0.301 25 T C 0.433 175.221 174.700 0.146 0.000 1.001 25 T CA -0.585 61.669 62.100 0.256 0.000 1.147 25 T CB 0.374 69.339 68.868 0.162 0.000 0.931 25 T HN 0.548 nan 8.240 nan 0.000 0.541 26 R N 1.758 122.319 120.500 0.102 0.000 2.594 26 R HA 0.516 4.856 4.340 0.001 0.000 0.272 26 R C 0.740 177.049 176.300 0.015 0.000 1.074 26 R CA 0.974 57.100 56.100 0.043 0.000 1.105 26 R CB -0.298 30.000 30.300 -0.004 0.000 1.008 26 R HN 1.202 nan 8.270 nan 0.000 0.472 27 G N 0.919 109.724 108.800 0.008 0.000 2.331 27 G HA2 0.035 3.995 3.960 0.001 0.000 0.402 27 G HA3 0.035 3.995 3.960 0.001 0.000 0.402 27 G C 0.085 174.990 174.900 0.008 0.000 1.275 27 G CA -0.209 44.891 45.100 -0.000 0.000 1.003 27 G HN 0.708 nan 8.290 nan 0.000 0.500 28 A N -0.700 122.123 122.820 0.005 0.000 1.940 28 A HA 0.237 4.558 4.320 0.001 0.000 0.219 28 A C 1.019 178.612 177.584 0.016 0.000 1.176 28 A CA 2.558 54.599 52.037 0.008 0.000 0.631 28 A CB -0.449 18.553 19.000 0.004 0.000 0.814 28 A HN 0.709 nan 8.150 nan 0.000 0.446 29 D N -1.080 119.332 120.400 0.020 0.000 2.193 29 D HA 0.529 5.170 4.640 0.001 0.000 0.249 29 D C -0.721 175.605 176.300 0.044 0.000 1.034 29 D CA 0.370 54.388 54.000 0.029 0.000 0.902 29 D CB 1.309 42.125 40.800 0.025 0.000 1.182 29 D HN 0.020 nan 8.370 nan 0.000 0.436 30 T N 2.923 117.508 114.554 0.051 0.000 2.833 30 T HA 0.628 4.979 4.350 0.001 0.000 0.297 30 T C -0.455 174.295 174.700 0.084 0.000 1.015 30 T CA -0.856 61.288 62.100 0.072 0.000 0.963 30 T CB 0.653 69.560 68.868 0.065 0.000 0.955 30 T HN 0.450 nan 8.240 nan 0.000 0.449 31 R N 1.470 122.035 120.500 0.107 0.000 2.728 31 R HA 0.569 4.909 4.340 0.001 0.000 0.274 31 R C -1.279 175.121 176.300 0.167 0.000 1.030 31 R CA -1.193 54.982 56.100 0.126 0.000 0.876 31 R CB 0.883 31.221 30.300 0.063 0.000 1.259 31 R HN 0.492 nan 8.270 nan 0.000 0.468 32 F N 0.899 120.876 119.950 0.045 0.000 2.399 32 F HA 0.381 4.909 4.527 0.001 0.000 0.342 32 F C 0.790 176.620 175.800 0.049 0.000 1.106 32 F CA -0.090 57.914 58.000 0.007 0.000 1.196 32 F CB 0.814 39.790 39.000 -0.040 0.000 1.163 32 F HN 0.841 nan 8.300 nan 0.000 0.547 33 H N -0.253 118.797 119.070 -0.034 0.000 2.885 33 H HA 0.332 4.888 4.556 0.001 0.000 0.260 33 H C -0.667 174.692 175.328 0.053 0.000 0.985 33 H CA 0.193 56.167 56.048 -0.124 0.000 1.210 33 H CB -0.124 29.639 29.762 0.002 0.000 1.466 33 H HN 0.774 nan 8.280 nan 0.000 0.493 34 H N 0.033 118.975 119.070 -0.214 0.000 3.029 34 H HA 0.509 5.065 4.556 0.001 0.000 0.358 34 H C -1.560 173.856 175.328 0.147 0.000 1.129 34 H CA -0.691 55.367 56.048 0.016 0.000 1.230 34 H CB 2.115 31.858 29.762 -0.032 0.000 1.827 34 H HN 0.203 nan 8.280 nan 0.000 0.530 35 S N 3.733 119.158 115.700 -0.457 0.000 2.552 35 S HA 0.391 4.862 4.470 0.001 0.000 0.314 35 S C -1.047 173.245 174.600 -0.513 0.000 1.099 35 S CA -0.724 57.268 58.200 -0.347 0.000 1.070 35 S CB 1.042 64.100 63.200 -0.236 0.000 0.998 35 S HN 0.646 nan 8.310 nan 0.000 0.474 36 E N 3.839 123.904 120.200 -0.224 0.000 2.129 36 E HA 0.376 4.726 4.350 0.001 0.000 0.268 36 E C -0.932 175.646 176.600 -0.037 0.000 0.900 36 E CA -0.398 55.972 56.400 -0.051 0.000 0.755 36 E CB 0.787 30.579 29.700 0.152 0.000 1.117 36 E HN 0.580 nan 8.360 nan 0.000 0.410 37 K N 3.838 124.216 120.400 -0.036 0.000 2.205 37 K HA 0.412 4.732 4.320 0.001 0.000 0.279 37 K C -0.469 176.128 176.600 -0.005 0.000 1.027 37 K CA -0.435 55.835 56.287 -0.028 0.000 0.932 37 K CB 0.882 33.362 32.500 -0.034 0.000 1.032 37 K HN 0.487 nan 8.250 nan 0.000 0.466 38 L N 2.487 123.707 121.223 -0.005 0.000 2.346 38 L HA 0.343 4.683 4.340 0.001 0.000 0.276 38 L C -0.339 176.532 176.870 0.001 0.000 1.006 38 L CA -1.095 53.747 54.840 0.003 0.000 0.817 38 L CB 1.727 43.792 42.059 0.009 0.000 1.272 38 L HN 0.530 nan 8.230 nan 0.000 0.421 39 D N 1.626 122.027 120.400 0.003 0.000 2.348 39 D HA 0.132 4.773 4.640 0.001 0.000 0.249 39 D C -0.029 176.273 176.300 0.003 0.000 1.110 39 D CA -0.416 53.584 54.000 0.001 0.000 0.967 39 D CB 1.131 41.932 40.800 0.001 0.000 1.139 39 D HN 0.278 nan 8.370 nan 0.000 0.466 40 K N 0.128 120.529 120.400 0.001 0.000 2.511 40 K HA 0.142 4.463 4.320 0.001 0.000 0.280 40 K C 0.941 177.541 176.600 0.001 0.000 1.008 40 K CA 0.924 57.212 56.287 0.002 0.000 1.050 40 K CB -0.021 32.478 32.500 -0.001 0.000 0.889 40 K HN 0.604 nan 8.250 nan 0.000 0.484 41 G N 2.886 111.688 108.800 0.002 0.000 2.253 41 G HA2 -0.276 3.684 3.960 0.001 0.000 0.251 41 G HA3 -0.276 3.684 3.960 0.001 0.000 0.251 41 G C -0.249 174.653 174.900 0.004 0.000 0.998 41 G CA 0.289 45.388 45.100 -0.002 0.000 0.621 41 G HN 0.708 nan 8.290 nan 0.000 0.524 42 E N 0.056 120.261 120.200 0.008 0.000 2.383 42 E HA 0.460 4.811 4.350 0.001 0.000 0.264 42 E C -0.210 176.402 176.600 0.019 0.000 1.050 42 E CA -0.058 56.349 56.400 0.011 0.000 0.896 42 E CB 1.874 31.581 29.700 0.011 0.000 0.982 42 E HN 0.166 nan 8.360 nan 0.000 0.424 43 V N 3.433 123.359 119.914 0.020 0.000 2.540 43 V HA 0.297 4.418 4.120 0.001 0.000 0.302 43 V C -0.753 175.356 176.094 0.025 0.000 1.035 43 V CA -0.833 61.485 62.300 0.030 0.000 0.873 43 V CB 1.582 33.425 31.823 0.033 0.000 0.992 43 V HN 0.427 nan 8.190 nan 0.000 0.428 44 L N 6.261 127.503 121.223 0.031 0.000 2.341 44 L HA 0.718 5.059 4.340 0.001 0.000 0.278 44 L C -0.865 176.025 176.870 0.033 0.000 1.005 44 L CA 0.031 54.886 54.840 0.025 0.000 0.818 44 L CB 1.522 43.596 42.059 0.026 0.000 1.259 44 L HN 0.574 nan 8.230 nan 0.000 0.418 45 I N 5.480 126.060 120.570 0.016 0.000 2.354 45 I HA 0.722 4.893 4.170 0.001 0.000 0.286 45 I C -0.202 175.917 176.117 0.003 0.000 1.007 45 I CA -0.113 61.204 61.300 0.027 0.000 1.167 45 I CB 1.571 39.540 38.000 -0.051 0.000 1.320 45 I HN 0.702 nan 8.210 nan 0.000 0.458 46 A N 5.994 128.838 122.820 0.041 0.000 2.374 46 A HA 0.715 5.036 4.320 0.001 0.000 0.305 46 A C -0.650 176.916 177.584 -0.031 0.000 1.053 46 A CA -0.627 51.402 52.037 -0.013 0.000 0.726 46 A CB 1.138 20.115 19.000 -0.039 0.000 1.229 46 A HN 0.649 nan 8.150 nan 0.000 0.431 47 Q N 0.542 120.327 119.800 -0.025 0.000 2.212 47 Q HA 0.509 4.849 4.340 0.001 0.000 0.238 47 Q C -1.187 174.735 176.000 -0.130 0.000 0.955 47 Q CA -0.386 55.414 55.803 -0.006 0.000 0.906 47 Q CB 1.158 29.941 28.738 0.075 0.000 1.215 47 Q HN 0.654 nan 8.270 nan 0.000 0.478 48 F N 0.845 120.857 119.950 0.104 0.000 2.429 48 F HA 0.242 4.769 4.527 0.001 0.000 0.348 48 F C 0.966 176.812 175.800 0.077 0.000 1.109 48 F CA 0.067 58.117 58.000 0.084 0.000 1.232 48 F CB 1.040 40.075 39.000 0.059 0.000 1.157 48 F HN 0.484 nan 8.300 nan 0.000 0.564 49 T N -1.943 112.772 114.554 0.268 0.000 2.778 49 T HA 0.258 4.608 4.350 0.001 0.000 0.293 49 T C 0.759 175.521 174.700 0.102 0.000 1.144 49 T CA -0.697 61.501 62.100 0.163 0.000 1.010 49 T CB 1.344 70.306 68.868 0.157 0.000 1.325 49 T HN 0.649 nan 8.240 nan 0.000 0.515 50 E N -0.189 120.031 120.200 0.033 0.000 2.171 50 E HA -0.273 4.077 4.350 0.001 0.000 0.197 50 E C 1.168 177.589 176.600 -0.299 0.000 0.997 50 E CA 1.858 58.175 56.400 -0.140 0.000 0.810 50 E CB -0.207 29.368 29.700 -0.207 0.000 0.738 50 E HN 0.771 nan 8.360 nan 0.000 0.467 51 H N -1.577 117.488 119.070 -0.009 0.000 2.648 51 H HA 0.241 4.797 4.556 0.001 0.000 0.265 51 H C -0.368 174.968 175.328 0.014 0.000 0.961 51 H CA 0.751 56.746 56.048 -0.088 0.000 1.185 51 H CB 1.103 30.713 29.762 -0.253 0.000 1.449 51 H HN -0.101 nan 8.280 nan 0.000 0.523 52 T N 0.144 114.843 114.554 0.243 0.000 2.892 52 T HA 0.196 4.547 4.350 0.001 0.000 0.311 52 T C 0.494 175.409 174.700 0.359 0.000 1.033 52 T CA -0.466 61.850 62.100 0.359 0.000 0.991 52 T CB 1.235 70.333 68.868 0.383 0.000 0.981 52 T HN 0.290 nan 8.240 nan 0.000 0.457 53 S N 1.017 116.890 115.700 0.289 0.000 2.539 53 S HA 0.650 5.121 4.470 0.001 0.000 0.221 53 S C 0.550 175.277 174.600 0.211 0.000 0.987 53 S CA -0.397 57.923 58.200 0.200 0.000 0.929 53 S CB 0.460 63.695 63.200 0.058 0.000 0.832 53 S HN 0.854 nan 8.310 nan 0.000 0.492 54 A N 0.785 123.821 122.820 0.360 0.000 2.589 54 A HA 0.782 5.103 4.320 0.001 0.000 0.296 54 A C -1.481 176.294 177.584 0.317 0.000 1.062 54 A CA -0.746 51.509 52.037 0.364 0.000 0.686 54 A CB 1.022 20.128 19.000 0.177 0.000 1.282 54 A HN 0.354 nan 8.150 nan 0.000 0.404 55 I N 1.054 121.787 120.570 0.272 0.000 2.533 55 I HA 0.455 4.625 4.170 0.001 0.000 0.290 55 I C -0.291 175.874 176.117 0.081 0.000 1.056 55 I CA -0.443 60.927 61.300 0.117 0.000 1.057 55 I CB 2.359 40.357 38.000 -0.003 0.000 1.240 55 I HN 0.681 nan 8.210 nan 0.000 0.423 56 K N 5.198 125.622 120.400 0.040 0.000 2.292 56 K HA 0.730 5.050 4.320 0.001 0.000 0.257 56 K C -1.537 175.057 176.600 -0.011 0.000 0.940 56 K CA -0.560 55.737 56.287 0.016 0.000 0.811 56 K CB 1.930 34.432 32.500 0.004 0.000 1.120 56 K HN 0.372 nan 8.250 nan 0.000 0.428 57 V N 4.897 124.805 119.914 -0.010 0.000 2.384 57 V HA 0.465 4.586 4.120 0.001 0.000 0.287 57 V C -0.323 175.756 176.094 -0.025 0.000 1.020 57 V CA -0.820 61.469 62.300 -0.019 0.000 0.850 57 V CB 1.407 33.224 31.823 -0.010 0.000 0.987 57 V HN 0.753 nan 8.190 nan 0.000 0.436 58 R N 2.924 123.401 120.500 -0.039 0.000 2.514 58 R HA 0.766 5.107 4.340 0.001 0.000 0.301 58 R C 0.373 176.655 176.300 -0.031 0.000 0.962 58 R CA 0.061 56.137 56.100 -0.040 0.000 0.882 58 R CB 1.942 32.204 30.300 -0.062 0.000 1.143 58 R HN 1.109 nan 8.270 nan 0.000 0.452 59 G N 1.865 110.652 108.800 -0.021 0.000 2.661 59 G HA2 -0.207 3.753 3.960 0.001 0.000 0.685 59 G HA3 -0.207 3.753 3.960 0.001 0.000 0.685 59 G C -1.117 173.782 174.900 -0.001 0.000 1.298 59 G CA -0.917 44.175 45.100 -0.013 0.000 0.855 59 G HN 0.491 nan 8.290 nan 0.000 0.560 60 K N 0.416 120.820 120.400 0.006 0.000 2.316 60 K HA 0.608 4.929 4.320 0.001 0.000 0.289 60 K C 0.289 176.909 176.600 0.034 0.000 1.070 60 K CA 0.482 56.780 56.287 0.020 0.000 0.928 60 K CB 0.400 32.911 32.500 0.019 0.000 1.039 60 K HN 1.325 nan 8.250 nan 0.000 0.480 61 A N 3.960 126.809 122.820 0.048 0.000 2.549 61 A HA 0.318 4.639 4.320 0.001 0.000 0.297 61 A C -2.105 175.550 177.584 0.118 0.000 1.061 61 A CA -0.695 51.386 52.037 0.073 0.000 0.690 61 A CB 0.808 19.835 19.000 0.044 0.000 1.287 61 A HN 0.692 nan 8.150 nan 0.000 0.402 62 Y N 1.717 122.019 120.300 0.004 0.000 2.341 62 Y HA 0.676 5.226 4.550 0.001 0.000 0.340 62 Y C -0.551 175.355 175.900 0.009 0.000 0.997 62 Y CA -0.402 57.703 58.100 0.007 0.000 1.149 62 Y CB 0.739 39.204 38.460 0.008 0.000 1.171 62 Y HN 0.510 nan 8.280 nan 0.000 0.494 63 I N 6.190 126.618 120.570 -0.237 0.000 2.465 63 I HA 0.350 4.520 4.170 0.001 0.000 0.291 63 I C -0.992 174.990 176.117 -0.225 0.000 1.014 63 I CA -0.757 60.456 61.300 -0.145 0.000 1.093 63 I CB 1.912 39.857 38.000 -0.090 0.000 1.267 63 I HN 0.493 nan 8.210 nan 0.000 0.431 64 Q N 4.523 124.259 119.800 -0.107 0.000 2.333 64 Q HA 0.631 4.972 4.340 0.001 0.000 0.267 64 Q C -0.418 175.515 176.000 -0.111 0.000 1.012 64 Q CA -0.780 54.963 55.803 -0.100 0.000 0.824 64 Q CB 2.696 31.423 28.738 -0.018 0.000 1.290 64 Q HN 0.773 nan 8.270 nan 0.000 0.449 65 T N -2.475 111.993 114.554 -0.144 0.000 2.831 65 T HA 0.378 4.729 4.350 0.001 0.000 0.287 65 T C 0.667 175.211 174.700 -0.261 0.000 1.070 65 T CA -0.902 61.062 62.100 -0.228 0.000 1.010 65 T CB 1.418 70.176 68.868 -0.183 0.000 1.264 65 T HN 0.626 nan 8.240 nan 0.000 0.532 66 R N -0.525 119.745 120.500 -0.383 0.000 2.170 66 R HA -0.143 4.198 4.340 0.001 0.000 0.242 66 R C 1.448 177.616 176.300 -0.221 0.000 1.145 66 R CA 1.584 57.478 56.100 -0.343 0.000 0.984 66 R CB -0.401 29.644 30.300 -0.424 0.000 0.869 66 R HN 0.640 nan 8.270 nan 0.000 0.455 67 H N -1.396 117.636 119.070 -0.063 0.000 2.539 67 H HA 0.275 4.831 4.556 0.001 0.000 0.267 67 H C 1.101 176.400 175.328 -0.049 0.000 0.982 67 H CA 0.840 56.860 56.048 -0.046 0.000 1.146 67 H CB 0.616 30.356 29.762 -0.037 0.000 1.382 67 H HN 0.459 nan 8.280 nan 0.000 0.577 68 G N 0.134 108.942 108.800 0.014 0.000 2.306 68 G HA2 -0.117 3.844 3.960 0.001 0.000 0.262 68 G HA3 -0.117 3.844 3.960 0.001 0.000 0.262 68 G C -0.707 174.153 174.900 -0.067 0.000 1.263 68 G CA -0.432 44.659 45.100 -0.016 0.000 1.088 68 G HN 0.383 nan 8.290 nan 0.000 0.489 69 V N -1.498 118.358 119.914 -0.097 0.000 2.567 69 V HA 0.889 5.009 4.120 0.001 0.000 0.289 69 V C 0.174 176.151 176.094 -0.195 0.000 1.049 69 V CA -0.582 61.585 62.300 -0.222 0.000 0.969 69 V CB 1.341 32.982 31.823 -0.304 0.000 0.995 69 V HN 1.566 nan 8.190 nan 0.000 0.471 70 I N 2.294 122.714 120.570 -0.250 0.000 2.802 70 I HA 0.587 4.757 4.170 0.001 0.000 0.298 70 I C -0.556 175.441 176.117 -0.200 0.000 1.176 70 I CA -0.246 60.955 61.300 -0.164 0.000 1.025 70 I CB 2.450 40.400 38.000 -0.084 0.000 1.243 70 I HN 0.896 nan 8.210 nan 0.000 0.424 71 E N 3.756 123.889 120.200 -0.112 0.000 2.187 71 E HA 0.510 4.861 4.350 0.001 0.000 0.268 71 E C -1.029 175.559 176.600 -0.020 0.000 0.896 71 E CA -0.697 55.669 56.400 -0.055 0.000 0.766 71 E CB 1.617 31.321 29.700 0.006 0.000 1.142 71 E HN 0.621 nan 8.360 nan 0.000 0.408 72 S N 2.380 118.076 115.700 -0.007 0.000 2.610 72 S HA 0.470 4.940 4.470 0.001 0.000 0.273 72 S C -0.099 174.506 174.600 0.008 0.000 1.274 72 S CA -0.863 57.336 58.200 -0.001 0.000 1.023 72 S CB 1.688 64.886 63.200 -0.003 0.000 0.962 72 S HN 0.420 nan 8.310 nan 0.000 0.523 73 E N 0.002 120.204 120.200 0.004 0.000 2.238 73 E HA 0.599 4.949 4.350 0.001 0.000 0.267 73 E C -0.039 176.561 176.600 -0.000 0.000 0.887 73 E CA -0.404 56.000 56.400 0.006 0.000 0.769 73 E CB 1.808 31.511 29.700 0.005 0.000 1.187 73 E HN 0.880 nan 8.360 nan 0.000 0.416 74 G N 2.483 111.284 108.800 0.000 0.000 2.390 74 G HA2 0.527 4.487 3.960 0.001 0.000 0.270 74 G HA3 0.527 4.487 3.960 0.001 0.000 0.270 74 G C -0.520 174.375 174.900 -0.008 0.000 1.211 74 G CA 0.025 45.122 45.100 -0.005 0.000 0.842 74 G HN 0.198 nan 8.290 nan 0.000 0.519 75 K N 0.000 120.392 120.400 -0.013 0.000 0.000 75 K HA 0.000 4.321 4.320 0.001 0.000 0.000 75 K CA 0.000 56.278 56.287 -0.015 0.000 0.000 75 K CB 0.000 32.492 32.500 -0.013 0.000 0.000 75 K HN 0.000 nan 8.250 nan 0.000 0.000