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 1gtn_1_P 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 0.000 174.732 174.700 0.053 0.000 0.000 5 T CA 0.000 62.126 62.100 0.043 0.000 0.000 5 T CB 0.000 68.884 68.868 0.027 0.000 0.000 6 N N 1.268 120.004 118.700 0.060 0.000 2.453 6 N HA 0.341 5.081 4.740 -0.000 0.000 0.270 6 N C -0.353 175.217 175.510 0.099 0.000 1.195 6 N CA -0.250 52.845 53.050 0.076 0.000 0.902 6 N CB 0.429 38.950 38.487 0.057 0.000 1.186 6 N HN 0.286 nan 8.380 nan 0.000 0.510 7 S N -0.139 115.636 115.700 0.124 0.000 2.632 7 S HA 0.100 4.570 4.470 -0.000 0.000 0.267 7 S C 0.073 174.799 174.600 0.210 0.000 1.276 7 S CA -0.552 57.739 58.200 0.153 0.000 0.998 7 S CB 1.269 64.578 63.200 0.181 0.000 0.953 7 S HN 0.267 nan 8.310 nan 0.000 0.547 8 D N 0.360 120.878 120.400 0.196 0.000 2.352 8 D HA 0.359 4.999 4.640 -0.000 0.000 0.238 8 D C -0.386 176.064 176.300 0.250 0.000 1.286 8 D CA 0.471 54.551 54.000 0.134 0.000 0.923 8 D CB 0.325 41.181 40.800 0.093 0.000 1.146 8 D HN 0.396 nan 8.370 nan 0.000 0.471 9 F N -1.759 118.229 119.950 0.063 0.000 2.711 9 F HA 0.544 5.071 4.527 0.000 0.000 0.313 9 F C -1.079 174.688 175.800 -0.054 0.000 1.141 9 F CA -1.204 56.772 58.000 -0.041 0.000 0.941 9 F CB 0.871 39.845 39.000 -0.044 0.000 1.349 9 F HN 0.114 nan 8.300 nan 0.000 0.464 10 V N -0.156 119.823 119.914 0.109 0.000 2.864 10 V HA 0.901 5.021 4.120 -0.000 0.000 0.314 10 V C -1.505 174.685 176.094 0.159 0.000 1.073 10 V CA -1.035 61.275 62.300 0.017 0.000 0.956 10 V CB 1.497 33.280 31.823 -0.066 0.000 1.023 10 V HN 0.884 nan 8.190 nan 0.000 0.435 11 V N 4.895 124.866 119.914 0.096 0.000 2.384 11 V HA 0.587 4.707 4.120 -0.000 0.000 0.287 11 V C -0.318 175.792 176.094 0.027 0.000 1.020 11 V CA -0.219 62.142 62.300 0.102 0.000 0.850 11 V CB 1.251 33.157 31.823 0.137 0.000 0.987 11 V HN 0.811 nan 8.190 nan 0.000 0.436 12 I N 4.742 125.330 120.570 0.030 0.000 2.436 12 I HA 0.514 4.684 4.170 -0.000 0.000 0.289 12 I C -0.286 175.862 176.117 0.052 0.000 1.010 12 I CA -0.459 60.854 61.300 0.020 0.000 1.098 12 I CB 1.894 39.891 38.000 -0.005 0.000 1.266 12 I HN 0.496 nan 8.210 nan 0.000 0.434 13 K N 5.587 126.043 120.400 0.093 0.000 2.425 13 K HA 0.748 5.068 4.320 -0.000 0.000 0.259 13 K C -0.544 176.105 176.600 0.082 0.000 0.978 13 K CA -0.565 55.783 56.287 0.102 0.000 0.883 13 K CB 1.455 34.053 32.500 0.164 0.000 1.110 13 K HN 0.739 nan 8.250 nan 0.000 0.436 14 A N 5.092 127.939 122.820 0.045 0.000 2.524 14 A HA 0.140 4.460 4.320 -0.000 0.000 0.250 14 A C 0.546 178.149 177.584 0.033 0.000 1.078 14 A CA -0.043 52.013 52.037 0.031 0.000 0.761 14 A CB -0.089 18.919 19.000 0.014 0.000 1.012 14 A HN 0.961 nan 8.150 nan 0.000 0.500 15 L N 1.446 122.690 121.223 0.035 0.000 2.607 15 L HA 0.202 4.542 4.340 -0.000 0.000 0.228 15 L C 0.969 177.847 176.870 0.013 0.000 1.123 15 L CA 0.459 55.315 54.840 0.026 0.000 0.890 15 L CB -0.278 41.803 42.059 0.037 0.000 1.103 15 L HN 0.973 nan 8.230 nan 0.000 0.468 16 E N -2.407 117.800 120.200 0.011 0.000 2.437 16 E HA 0.250 4.600 4.350 -0.000 0.000 0.280 16 E C -1.477 175.125 176.600 0.003 0.000 1.044 16 E CA -0.941 55.462 56.400 0.006 0.000 0.826 16 E CB 1.170 30.874 29.700 0.006 0.000 1.358 16 E HN -0.245 nan 8.360 nan 0.000 0.459 17 D N -0.305 120.095 120.400 0.001 0.000 2.344 17 D HA 0.335 4.975 4.640 -0.000 0.000 0.244 17 D C 0.833 177.131 176.300 -0.004 0.000 1.134 17 D CA 1.437 55.436 54.000 -0.002 0.000 0.930 17 D CB 1.080 41.879 40.800 -0.002 0.000 1.175 17 D HN 0.838 nan 8.370 nan 0.000 0.437 18 G N 0.157 108.953 108.800 -0.008 0.000 2.225 18 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.267 18 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.267 18 G C 0.370 175.260 174.900 -0.017 0.000 1.024 18 G CA 0.213 45.305 45.100 -0.012 0.000 0.784 18 G HN 0.438 nan 8.290 nan 0.000 0.507 19 V N 0.838 120.742 119.914 -0.017 0.000 2.673 19 V HA 0.108 4.227 4.120 -0.000 0.000 0.303 19 V C 0.878 176.945 176.094 -0.045 0.000 1.046 19 V CA 0.130 62.415 62.300 -0.024 0.000 1.126 19 V CB 0.899 32.712 31.823 -0.016 0.000 0.934 19 V HN 0.468 nan 8.190 nan 0.000 0.487 20 N N 3.352 122.015 118.700 -0.062 0.000 2.408 20 N HA 0.406 5.146 4.740 -0.000 0.000 0.280 20 N C -1.073 174.362 175.510 -0.124 0.000 1.002 20 N CA -0.501 52.486 53.050 -0.105 0.000 0.907 20 N CB 2.224 40.635 38.487 -0.128 0.000 1.161 20 N HN 0.370 nan 8.380 nan 0.000 0.488 21 V N 4.663 124.492 119.914 -0.141 0.000 2.311 21 V HA 0.373 4.493 4.120 -0.000 0.000 0.275 21 V C 0.230 176.189 176.094 -0.226 0.000 1.022 21 V CA -0.477 61.735 62.300 -0.146 0.000 0.830 21 V CB 0.505 32.271 31.823 -0.095 0.000 1.012 21 V HN 0.529 nan 8.190 nan 0.000 0.452 22 I N 3.897 124.290 120.570 -0.296 0.000 2.353 22 I HA 0.543 4.713 4.170 -0.000 0.000 0.293 22 I C 0.985 176.900 176.117 -0.337 0.000 0.992 22 I CA -0.173 60.854 61.300 -0.454 0.000 1.268 22 I CB 1.609 39.139 38.000 -0.784 0.000 1.387 22 I HN 0.638 nan 8.210 nan 0.000 0.478 23 G N 6.639 115.231 108.800 -0.347 0.000 2.322 23 G HA2 0.578 4.538 3.960 -0.000 0.000 0.309 23 G HA3 0.578 4.538 3.960 -0.000 0.000 0.309 23 G C -0.842 173.955 174.900 -0.172 0.000 1.121 23 G CA -0.372 44.582 45.100 -0.244 0.000 0.886 23 G HN 0.256 nan 8.290 nan 0.000 0.447 24 L N 1.847 123.102 121.223 0.052 0.000 2.325 24 L HA 0.405 4.745 4.340 -0.000 0.000 0.279 24 L C 1.246 178.298 176.870 0.303 0.000 1.054 24 L CA -0.442 54.510 54.840 0.186 0.000 0.804 24 L CB 1.675 43.840 42.059 0.177 0.000 1.200 24 L HN 0.658 nan 8.230 nan 0.000 0.436 25 T N 0.336 115.088 114.554 0.329 0.000 2.902 25 T HA 0.188 4.538 4.350 -0.000 0.000 0.301 25 T C 0.371 175.183 174.700 0.188 0.000 1.012 25 T CA -0.629 61.648 62.100 0.294 0.000 1.151 25 T CB 0.233 69.235 68.868 0.223 0.000 0.946 25 T HN 0.541 nan 8.240 nan 0.000 0.542 26 R N 1.743 122.332 120.500 0.148 0.000 2.537 26 R HA 0.481 4.821 4.340 -0.000 0.000 0.280 26 R C 0.780 177.111 176.300 0.051 0.000 1.058 26 R CA 1.005 57.155 56.100 0.083 0.000 1.057 26 R CB -0.443 29.881 30.300 0.041 0.000 0.973 26 R HN 1.154 nan 8.270 nan 0.000 0.438 27 G N 1.461 110.285 108.800 0.040 0.000 2.316 27 G HA2 -0.009 3.950 3.960 -0.000 0.000 0.349 27 G HA3 -0.009 3.950 3.960 -0.000 0.000 0.349 27 G C 0.043 174.960 174.900 0.029 0.000 1.274 27 G CA -0.189 44.926 45.100 0.025 0.000 1.018 27 G HN 0.675 nan 8.290 nan 0.000 0.486 28 A N -0.843 121.990 122.820 0.023 0.000 2.070 28 A HA 0.295 4.615 4.320 -0.000 0.000 0.220 28 A C 1.006 178.607 177.584 0.029 0.000 1.159 28 A CA 2.479 54.529 52.037 0.022 0.000 0.656 28 A CB -0.327 18.682 19.000 0.015 0.000 0.800 28 A HN 0.711 nan 8.150 nan 0.000 0.453 29 D N -0.976 119.448 120.400 0.039 0.000 2.175 29 D HA 0.473 5.113 4.640 -0.000 0.000 0.248 29 D C -0.811 175.530 176.300 0.068 0.000 1.047 29 D CA 0.205 54.233 54.000 0.047 0.000 0.883 29 D CB 1.192 42.021 40.800 0.049 0.000 1.180 29 D HN -0.059 nan 8.370 nan 0.000 0.438 30 T N 3.733 118.327 114.554 0.067 0.000 3.332 30 T HA 0.298 4.648 4.350 -0.000 0.000 0.385 30 T C 0.160 174.922 174.700 0.104 0.000 1.695 30 T CA -0.719 61.439 62.100 0.097 0.000 1.397 30 T CB 0.079 68.999 68.868 0.087 0.000 1.100 30 T HN 0.323 nan 8.240 nan 0.000 0.669 31 R N 0.535 121.113 120.500 0.129 0.000 2.893 31 R HA 0.719 5.059 4.340 -0.000 0.000 0.245 31 R C -0.875 175.604 176.300 0.297 0.000 1.192 31 R CA -0.830 55.340 56.100 0.117 0.000 1.077 31 R CB 0.734 31.073 30.300 0.065 0.000 1.253 31 R HN 0.035 nan 8.270 nan 0.000 0.505 32 F N 1.055 121.035 119.950 0.050 0.000 2.382 32 F HA 0.191 4.718 4.527 -0.001 0.000 0.331 32 F C 1.267 177.114 175.800 0.078 0.000 1.121 32 F CA -0.554 57.457 58.000 0.020 0.000 1.183 32 F CB 0.885 39.872 39.000 -0.022 0.000 1.207 32 F HN 0.906 nan 8.300 nan 0.000 0.555 33 H N -1.511 117.705 119.070 0.242 0.000 3.622 33 H HA 0.256 4.812 4.556 -0.000 0.000 0.259 33 H C -0.814 174.627 175.328 0.188 0.000 1.145 33 H CA 0.035 56.189 56.048 0.177 0.000 1.178 33 H CB 0.176 30.025 29.762 0.145 0.000 1.542 33 H HN 0.547 nan 8.280 nan 0.000 0.586 34 H N -0.072 118.725 119.070 -0.454 0.000 3.123 34 H HA 0.510 5.066 4.556 -0.000 0.000 0.346 34 H C -1.721 173.433 175.328 -0.291 0.000 1.138 34 H CA -0.439 55.449 56.048 -0.267 0.000 1.273 34 H CB 2.005 31.640 29.762 -0.211 0.000 1.926 34 H HN 0.192 nan 8.280 nan 0.000 0.524 35 S N 3.716 118.858 115.700 -0.930 0.000 2.733 35 S HA 0.324 4.794 4.470 -0.000 0.000 0.307 35 S C -1.030 173.129 174.600 -0.735 0.000 1.127 35 S CA -0.716 57.085 58.200 -0.664 0.000 1.097 35 S CB 0.670 63.634 63.200 -0.393 0.000 1.003 35 S HN 0.637 nan 8.310 nan 0.000 0.477 36 E N 3.456 123.388 120.200 -0.447 0.000 2.146 36 E HA 0.420 4.770 4.350 -0.000 0.000 0.282 36 E C -0.953 175.577 176.600 -0.116 0.000 0.989 36 E CA -0.450 55.849 56.400 -0.168 0.000 0.799 36 E CB 0.606 30.339 29.700 0.054 0.000 1.088 36 E HN 0.389 nan 8.360 nan 0.000 0.397 37 K N 3.611 123.964 120.400 -0.079 0.000 2.258 37 K HA 0.385 4.705 4.320 -0.000 0.000 0.284 37 K C -0.746 175.838 176.600 -0.027 0.000 1.051 37 K CA -0.055 56.200 56.287 -0.053 0.000 0.923 37 K CB 0.660 33.134 32.500 -0.042 0.000 1.046 37 K HN 0.490 nan 8.250 nan 0.000 0.474 38 L N 2.660 123.868 121.223 -0.025 0.000 2.346 38 L HA 0.437 4.777 4.340 -0.000 0.000 0.276 38 L C -0.322 176.543 176.870 -0.008 0.000 1.006 38 L CA -1.118 53.715 54.840 -0.012 0.000 0.817 38 L CB 1.790 43.843 42.059 -0.010 0.000 1.272 38 L HN 0.530 nan 8.230 nan 0.000 0.421 39 D N 1.226 121.624 120.400 -0.004 0.000 2.340 39 D HA 0.130 4.770 4.640 -0.000 0.000 0.251 39 D C -0.111 176.190 176.300 0.001 0.000 1.080 39 D CA -0.599 53.400 54.000 -0.002 0.000 0.971 39 D CB 1.186 41.985 40.800 -0.002 0.000 1.137 39 D HN 0.281 nan 8.370 nan 0.000 0.475 40 K N 0.164 120.565 120.400 0.001 0.000 2.441 40 K HA 0.095 4.415 4.320 -0.000 0.000 0.273 40 K C 0.851 177.453 176.600 0.003 0.000 1.090 40 K CA 0.989 57.278 56.287 0.003 0.000 1.158 40 K CB -0.462 32.039 32.500 0.001 0.000 0.847 40 K HN 0.638 nan 8.250 nan 0.000 0.483 41 G N 2.822 111.626 108.800 0.007 0.000 2.157 41 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.248 41 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.248 41 G C -0.364 174.541 174.900 0.009 0.000 0.979 41 G CA 0.181 45.285 45.100 0.006 0.000 0.650 41 G HN 0.679 nan 8.290 nan 0.000 0.529 42 E N -0.157 120.049 120.200 0.010 0.000 2.283 42 E HA 0.481 4.831 4.350 -0.000 0.000 0.278 42 E C -0.143 176.467 176.600 0.016 0.000 1.027 42 E CA -0.545 55.860 56.400 0.009 0.000 0.843 42 E CB 2.073 31.776 29.700 0.004 0.000 1.062 42 E HN 0.076 nan 8.360 nan 0.000 0.401 43 V N 4.588 124.511 119.914 0.015 0.000 2.370 43 V HA 0.192 4.312 4.120 -0.000 0.000 0.283 43 V C -0.551 175.548 176.094 0.008 0.000 1.023 43 V CA -0.658 61.655 62.300 0.022 0.000 0.857 43 V CB 1.187 33.028 31.823 0.029 0.000 0.985 43 V HN 0.434 nan 8.190 nan 0.000 0.443 44 L N 7.734 128.962 121.223 0.008 0.000 2.296 44 L HA 0.658 4.998 4.340 -0.000 0.000 0.286 44 L C -0.553 176.315 176.870 -0.003 0.000 1.023 44 L CA 0.226 55.063 54.840 -0.005 0.000 0.812 44 L CB 1.165 43.219 42.059 -0.008 0.000 1.223 44 L HN 0.545 nan 8.230 nan 0.000 0.421 45 I N 5.785 126.340 120.570 -0.025 0.000 2.330 45 I HA 0.693 4.863 4.170 -0.000 0.000 0.289 45 I C -0.077 176.011 176.117 -0.048 0.000 1.001 45 I CA -0.341 60.942 61.300 -0.029 0.000 1.193 45 I CB 1.409 39.331 38.000 -0.130 0.000 1.345 45 I HN 0.799 nan 8.210 nan 0.000 0.461 46 A N 6.309 129.129 122.820 0.001 0.000 2.374 46 A HA 0.641 4.961 4.320 -0.000 0.000 0.305 46 A C -0.651 176.914 177.584 -0.031 0.000 1.053 46 A CA -0.632 51.382 52.037 -0.039 0.000 0.726 46 A CB 1.287 20.243 19.000 -0.073 0.000 1.229 46 A HN 0.685 nan 8.150 nan 0.000 0.431 47 Q N 0.459 120.242 119.800 -0.028 0.000 2.256 47 Q HA 0.484 4.824 4.340 -0.000 0.000 0.232 47 Q C -1.155 174.742 176.000 -0.172 0.000 0.965 47 Q CA -0.316 55.490 55.803 0.005 0.000 0.908 47 Q CB 0.997 29.785 28.738 0.083 0.000 1.209 47 Q HN 0.652 nan 8.270 nan 0.000 0.489 48 F N 0.781 120.789 119.950 0.097 0.000 2.418 48 F HA 0.219 4.746 4.527 0.000 0.000 0.341 48 F C 1.024 176.869 175.800 0.076 0.000 1.120 48 F CA 0.188 58.234 58.000 0.077 0.000 1.232 48 F CB 1.040 40.071 39.000 0.051 0.000 1.175 48 F HN 0.521 nan 8.300 nan 0.000 0.569 49 T N -1.953 112.750 114.554 0.248 0.000 2.654 49 T HA 0.249 4.598 4.350 -0.000 0.000 0.289 49 T C 0.746 175.515 174.700 0.115 0.000 1.062 49 T CA -0.595 61.602 62.100 0.162 0.000 1.041 49 T CB 1.226 70.181 68.868 0.145 0.000 1.417 49 T HN 0.638 nan 8.240 nan 0.000 0.510 50 E N -0.216 120.013 120.200 0.049 0.000 2.160 50 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 50 E C 1.297 177.748 176.600 -0.248 0.000 0.991 50 E CA 1.645 57.978 56.400 -0.112 0.000 0.810 50 E CB -0.217 29.370 29.700 -0.189 0.000 0.742 50 E HN 0.768 nan 8.360 nan 0.000 0.466 51 H N -1.283 117.784 119.070 -0.006 0.000 2.654 51 H HA 0.225 4.781 4.556 0.000 0.000 0.264 51 H C -0.266 175.081 175.328 0.031 0.000 0.954 51 H CA 0.808 56.811 56.048 -0.076 0.000 1.199 51 H CB 0.996 30.596 29.762 -0.271 0.000 1.446 51 H HN -0.086 nan 8.280 nan 0.000 0.516 52 T N 0.105 114.810 114.554 0.251 0.000 2.791 52 T HA 0.255 4.605 4.350 -0.000 0.000 0.288 52 T C 0.472 175.377 174.700 0.341 0.000 0.999 52 T CA -0.435 61.859 62.100 0.322 0.000 0.952 52 T CB 1.281 70.335 68.868 0.309 0.000 0.938 52 T HN 0.296 nan 8.240 nan 0.000 0.444 53 S N 0.895 116.787 115.700 0.321 0.000 2.701 53 S HA 0.670 5.140 4.470 -0.000 0.000 0.242 53 S C 0.211 175.012 174.600 0.335 0.000 1.025 53 S CA -0.353 58.029 58.200 0.304 0.000 1.016 53 S CB 0.442 63.719 63.200 0.128 0.000 0.977 53 S HN 0.937 nan 8.310 nan 0.000 0.546 54 A N 0.711 123.782 122.820 0.419 0.000 2.565 54 A HA 0.705 5.025 4.320 -0.000 0.000 0.298 54 A C -1.601 176.111 177.584 0.213 0.000 1.062 54 A CA -0.642 51.616 52.037 0.368 0.000 0.723 54 A CB 0.723 19.845 19.000 0.203 0.000 1.282 54 A HN 0.359 nan 8.150 nan 0.000 0.400 55 I N 1.660 122.323 120.570 0.154 0.000 2.436 55 I HA 0.476 4.646 4.170 -0.000 0.000 0.289 55 I C -0.045 176.065 176.117 -0.011 0.000 1.010 55 I CA -0.352 60.945 61.300 -0.006 0.000 1.098 55 I CB 2.173 40.107 38.000 -0.110 0.000 1.266 55 I HN 0.669 nan 8.210 nan 0.000 0.434 56 K N 5.790 126.145 120.400 -0.076 0.000 2.221 56 K HA 0.757 5.077 4.320 -0.000 0.000 0.258 56 K C -1.583 174.958 176.600 -0.099 0.000 0.944 56 K CA -0.560 55.687 56.287 -0.067 0.000 0.823 56 K CB 1.814 34.272 32.500 -0.070 0.000 1.113 56 K HN 0.404 nan 8.250 nan 0.000 0.431 57 V N 4.442 124.320 119.914 -0.059 0.000 2.448 57 V HA 0.477 4.597 4.120 -0.000 0.000 0.295 57 V C -0.406 175.662 176.094 -0.044 0.000 1.025 57 V CA -0.862 61.401 62.300 -0.061 0.000 0.859 57 V CB 1.479 33.276 31.823 -0.043 0.000 0.988 57 V HN 0.772 nan 8.190 nan 0.000 0.431 58 R N 2.391 122.860 120.500 -0.052 0.000 2.562 58 R HA 0.750 5.090 4.340 -0.000 0.000 0.298 58 R C 0.281 176.568 176.300 -0.022 0.000 0.961 58 R CA 0.385 56.467 56.100 -0.030 0.000 0.881 58 R CB 1.930 32.209 30.300 -0.034 0.000 1.159 58 R HN 1.191 nan 8.270 nan 0.000 0.450 59 G N 1.966 110.761 108.800 -0.008 0.000 2.655 59 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.680 59 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.680 59 G C -1.215 173.688 174.900 0.005 0.000 1.302 59 G CA -0.910 44.188 45.100 -0.002 0.000 0.872 59 G HN 0.512 nan 8.290 nan 0.000 0.540 60 K N 0.333 120.739 120.400 0.011 0.000 2.349 60 K HA 0.622 4.942 4.320 -0.000 0.000 0.289 60 K C 0.371 176.990 176.600 0.032 0.000 1.064 60 K CA 0.539 56.840 56.287 0.022 0.000 0.947 60 K CB 0.243 32.755 32.500 0.021 0.000 1.007 60 K HN 1.504 nan 8.250 nan 0.000 0.478 61 A N 3.803 126.651 122.820 0.046 0.000 2.609 61 A HA 0.375 4.695 4.320 -0.000 0.000 0.291 61 A C -2.227 175.427 177.584 0.118 0.000 1.096 61 A CA -0.736 51.343 52.037 0.070 0.000 0.684 61 A CB 0.780 19.801 19.000 0.035 0.000 1.282 61 A HN 0.673 nan 8.150 nan 0.000 0.412 62 Y N 0.545 120.846 120.300 0.002 0.000 2.377 62 Y HA 0.779 5.329 4.550 -0.000 0.000 0.339 62 Y C -0.898 175.008 175.900 0.009 0.000 1.011 62 Y CA -0.907 57.196 58.100 0.006 0.000 1.093 62 Y CB 1.146 39.610 38.460 0.007 0.000 1.201 62 Y HN 0.550 nan 8.280 nan 0.000 0.455 63 I N 5.859 126.099 120.570 -0.550 0.000 2.534 63 I HA 0.332 4.502 4.170 -0.000 0.000 0.288 63 I C -1.155 174.690 176.117 -0.454 0.000 1.077 63 I CA -0.709 60.373 61.300 -0.363 0.000 1.051 63 I CB 2.212 40.105 38.000 -0.178 0.000 1.234 63 I HN 0.525 nan 8.210 nan 0.000 0.425 64 Q N 4.336 123.968 119.800 -0.280 0.000 2.333 64 Q HA 0.652 4.992 4.340 -0.000 0.000 0.267 64 Q C -0.567 175.351 176.000 -0.137 0.000 1.012 64 Q CA -0.686 54.999 55.803 -0.196 0.000 0.824 64 Q CB 2.783 31.468 28.738 -0.088 0.000 1.290 64 Q HN 0.779 nan 8.270 nan 0.000 0.449 65 T N -2.174 112.295 114.554 -0.141 0.000 2.838 65 T HA 0.335 4.685 4.350 -0.000 0.000 0.292 65 T C 0.599 175.165 174.700 -0.223 0.000 1.113 65 T CA -0.906 61.080 62.100 -0.190 0.000 1.008 65 T CB 1.455 70.247 68.868 -0.126 0.000 1.259 65 T HN 0.705 nan 8.240 nan 0.000 0.520 66 R N -0.371 119.916 120.500 -0.355 0.000 2.211 66 R HA -0.144 4.196 4.340 -0.000 0.000 0.240 66 R C 1.037 177.179 176.300 -0.264 0.000 1.144 66 R CA 1.600 57.482 56.100 -0.363 0.000 0.992 66 R CB -0.415 29.586 30.300 -0.499 0.000 0.869 66 R HN 0.707 nan 8.270 nan 0.000 0.462 67 H N -1.244 117.789 119.070 -0.063 0.000 2.551 67 H HA 0.348 4.904 4.556 -0.000 0.000 0.271 67 H C 0.865 176.168 175.328 -0.042 0.000 0.984 67 H CA 0.815 56.836 56.048 -0.045 0.000 1.164 67 H CB 0.994 30.733 29.762 -0.038 0.000 1.437 67 H HN 0.486 nan 8.280 nan 0.000 0.550 68 G N -0.039 108.781 108.800 0.034 0.000 2.320 68 G HA2 0.153 4.113 3.960 -0.000 0.000 0.274 68 G HA3 0.153 4.113 3.960 -0.000 0.000 0.274 68 G C -1.182 173.692 174.900 -0.043 0.000 1.324 68 G CA -0.345 44.760 45.100 0.008 0.000 0.957 68 G HN 0.326 nan 8.290 nan 0.000 0.481 69 V N -1.684 118.199 119.914 -0.052 0.000 2.960 69 V HA 0.968 5.088 4.120 -0.000 0.000 0.315 69 V C -0.052 175.976 176.094 -0.110 0.000 1.087 69 V CA -0.925 61.287 62.300 -0.146 0.000 0.982 69 V CB 1.751 33.512 31.823 -0.103 0.000 1.039 69 V HN 1.615 nan 8.190 nan 0.000 0.437 70 I N 0.482 120.942 120.570 -0.183 0.000 2.882 70 I HA 0.506 4.676 4.170 -0.000 0.000 0.298 70 I C -1.194 174.875 176.117 -0.079 0.000 1.462 70 I CA -0.331 60.920 61.300 -0.082 0.000 1.000 70 I CB 2.580 40.549 38.000 -0.051 0.000 1.340 70 I HN 0.903 nan 8.210 nan 0.000 0.462 71 E N 3.425 123.630 120.200 0.009 0.000 2.171 71 E HA 0.394 4.744 4.350 -0.000 0.000 0.271 71 E C -0.800 175.814 176.600 0.024 0.000 0.916 71 E CA -0.622 55.804 56.400 0.044 0.000 0.774 71 E CB 1.872 31.632 29.700 0.101 0.000 1.128 71 E HN 0.563 nan 8.360 nan 0.000 0.403 72 S N 2.775 118.485 115.700 0.018 0.000 2.601 72 S HA 0.316 4.786 4.470 -0.000 0.000 0.271 72 S C -0.088 174.525 174.600 0.021 0.000 1.305 72 S CA -0.686 57.522 58.200 0.013 0.000 1.022 72 S CB 1.192 64.394 63.200 0.003 0.000 0.940 72 S HN 0.443 nan 8.310 nan 0.000 0.525 73 E N 0.004 120.214 120.200 0.016 0.000 2.288 73 E HA 0.710 5.060 4.350 -0.000 0.000 0.268 73 E C -0.126 176.482 176.600 0.012 0.000 0.885 73 E CA -1.100 55.310 56.400 0.017 0.000 0.767 73 E CB 2.261 31.971 29.700 0.017 0.000 1.220 73 E HN 0.875 nan 8.360 nan 0.000 0.427 74 G N 0.000 108.807 108.800 0.011 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