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 1r4q_1_I DATA FIRST_RESID 1 DATA SEQUENCE TPDcVTGKVE YTKYNDDDTF TVKVGDKELF TNRWNLQSLL LSAQITGMTV DATA SEQUENCE TIKTNAcHNG GGFSEVIFR 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 1 T HA 0.000 nan 4.350 nan 0.000 0.000 1 T C 0.000 174.685 174.700 -0.025 0.000 0.000 1 T CA 0.000 62.089 62.100 -0.018 0.000 0.000 1 T CB 0.000 68.858 68.868 -0.017 0.000 0.000 2 P HA 0.268 nan 4.420 nan 0.000 0.268 2 P C -0.704 176.570 177.300 -0.044 0.000 1.204 2 P CA -0.129 62.953 63.100 -0.029 0.000 0.768 2 P CB 0.373 32.060 31.700 -0.022 0.000 0.842 3 D N 1.265 121.636 120.400 -0.048 0.000 2.472 3 D HA -0.016 4.623 4.640 -0.003 0.000 0.237 3 D C 1.002 177.261 176.300 -0.068 0.000 1.141 3 D CA 0.149 54.110 54.000 -0.065 0.000 0.875 3 D CB 0.314 41.080 40.800 -0.058 0.000 1.192 3 D HN 0.405 nan 8.370 nan 0.000 0.450 4 c N 2.130 120.674 118.600 -0.092 0.000 3.836 4 c HA 0.516 5.084 4.570 -0.003 0.000 0.470 4 c C -0.309 173.723 174.090 -0.098 0.000 1.496 4 c CA -0.022 56.253 56.329 -0.089 0.000 2.135 4 c CB 0.175 42.623 42.510 -0.103 0.000 3.162 4 c HN 0.408 nan 8.230 nan 0.000 0.666 5 V N 1.145 120.984 119.914 -0.124 0.000 3.036 5 V HA 0.539 4.657 4.120 -0.003 0.000 0.280 5 V C -1.434 174.581 176.094 -0.132 0.000 1.497 5 V CA 0.219 62.447 62.300 -0.120 0.000 0.982 5 V CB 2.031 33.770 31.823 -0.139 0.000 1.171 5 V HN 0.379 nan 8.190 nan 0.000 0.444 6 T N 4.196 118.688 114.554 -0.103 0.000 2.916 6 T HA 0.959 5.308 4.350 -0.003 0.000 0.298 6 T C -0.125 174.528 174.700 -0.078 0.000 1.031 6 T CA 0.111 62.153 62.100 -0.098 0.000 0.993 6 T CB 1.466 70.287 68.868 -0.077 0.000 1.045 6 T HN 1.737 nan 8.240 nan 0.000 0.454 7 G N 2.039 110.794 108.800 -0.076 0.000 2.345 7 G HA2 0.377 4.335 3.960 -0.003 0.000 0.285 7 G HA3 0.377 4.335 3.960 -0.003 0.000 0.285 7 G C -1.907 172.965 174.900 -0.047 0.000 1.297 7 G CA -0.973 44.096 45.100 -0.053 0.000 0.875 7 G HN 0.526 nan 8.290 nan 0.000 0.506 8 K N -0.262 120.121 120.400 -0.029 0.000 2.168 8 K HA 0.542 4.860 4.320 -0.003 0.000 0.258 8 K C 0.358 176.941 176.600 -0.029 0.000 1.010 8 K CA -0.565 55.715 56.287 -0.012 0.000 0.929 8 K CB 1.338 33.840 32.500 0.003 0.000 0.998 8 K HN 0.435 nan 8.250 nan 0.000 0.479 9 V N 2.950 122.861 119.914 -0.006 0.000 2.427 9 V HA 0.035 4.154 4.120 -0.003 0.000 0.268 9 V C 1.432 177.510 176.094 -0.028 0.000 1.046 9 V CA 0.079 62.364 62.300 -0.025 0.000 0.970 9 V CB 0.455 32.303 31.823 0.042 0.000 1.001 9 V HN 0.660 nan 8.190 nan 0.000 0.476 10 E N 3.638 123.780 120.200 -0.096 0.000 2.170 10 E HA 0.059 4.407 4.350 -0.003 0.000 0.191 10 E C -0.409 176.224 176.600 0.055 0.000 0.981 10 E CA 0.838 57.217 56.400 -0.035 0.000 0.830 10 E CB 0.384 30.055 29.700 -0.047 0.000 0.775 10 E HN 0.849 nan 8.360 nan 0.000 0.470 11 Y N -2.202 118.107 120.300 0.014 0.000 2.583 11 Y HA 0.365 4.913 4.550 -0.004 0.000 0.330 11 Y C -1.151 174.735 175.900 -0.024 0.000 1.185 11 Y CA -1.623 56.479 58.100 0.004 0.000 1.107 11 Y CB 0.436 38.894 38.460 -0.004 0.000 1.344 11 Y HN -0.177 nan 8.280 nan 0.000 0.463 12 T N 0.521 115.170 114.554 0.159 0.000 2.932 12 T HA 0.763 5.111 4.350 -0.003 0.000 0.289 12 T C -1.227 173.416 174.700 -0.095 0.000 1.039 12 T CA -0.984 61.060 62.100 -0.093 0.000 1.024 12 T CB 2.525 71.343 68.868 -0.083 0.000 1.090 12 T HN 0.909 nan 8.240 nan 0.000 0.496 13 K N 0.960 121.124 120.400 -0.394 0.000 2.550 13 K HA 0.352 4.671 4.320 -0.003 0.000 0.252 13 K C -2.098 174.351 176.600 -0.253 0.000 0.943 13 K CA -0.830 55.352 56.287 -0.176 0.000 0.806 13 K CB 2.238 34.732 32.500 -0.010 0.000 1.289 13 K HN 0.754 nan 8.250 nan 0.000 0.435 14 Y N 3.916 124.170 120.300 -0.076 0.000 2.327 14 Y HA 0.341 4.890 4.550 -0.002 0.000 0.336 14 Y C -0.516 175.428 175.900 0.073 0.000 1.035 14 Y CA -0.102 58.070 58.100 0.120 0.000 1.165 14 Y CB 0.835 39.417 38.460 0.203 0.000 1.181 14 Y HN 0.554 nan 8.280 nan 0.000 0.494 15 N N 4.611 123.227 118.700 -0.139 0.000 2.472 15 N HA 0.044 4.782 4.740 -0.003 0.000 0.289 15 N C 0.492 175.996 175.510 -0.011 0.000 1.156 15 N CA -0.446 52.579 53.050 -0.042 0.000 0.940 15 N CB 1.191 39.636 38.487 -0.070 0.000 1.200 15 N HN 0.800 nan 8.380 nan 0.000 0.511 16 D N 0.549 120.980 120.400 0.051 0.000 2.203 16 D HA -0.182 4.456 4.640 -0.003 0.000 0.199 16 D C 0.197 176.536 176.300 0.066 0.000 0.997 16 D CA 1.300 55.347 54.000 0.078 0.000 0.863 16 D CB 0.157 40.987 40.800 0.050 0.000 0.928 16 D HN 0.609 nan 8.370 nan 0.000 0.458 17 D N -0.875 119.540 120.400 0.024 0.000 2.328 17 D HA -0.040 4.598 4.640 -0.003 0.000 0.226 17 D C 0.224 176.579 176.300 0.092 0.000 1.066 17 D CA 0.060 54.090 54.000 0.049 0.000 0.861 17 D CB 0.038 40.848 40.800 0.017 0.000 0.912 17 D HN -0.033 nan 8.370 nan 0.000 0.521 18 D N -0.810 119.600 120.400 0.017 0.000 3.006 18 D HA -0.163 4.475 4.640 -0.003 0.000 0.205 18 D C 0.116 176.410 176.300 -0.010 0.000 1.075 18 D CA 1.490 55.478 54.000 -0.020 0.000 1.000 18 D CB -1.962 39.070 40.800 0.388 0.000 1.097 18 D HN 0.576 nan 8.370 nan 0.000 0.426 19 T N -2.437 112.115 114.554 -0.004 0.000 2.874 19 T HA 0.558 4.907 4.350 -0.003 0.000 0.281 19 T C -0.090 174.664 174.700 0.091 0.000 0.994 19 T CA -0.648 61.522 62.100 0.117 0.000 1.015 19 T CB 1.595 70.570 68.868 0.179 0.000 1.028 19 T HN 0.019 nan 8.240 nan 0.000 0.523 20 F N 0.321 120.279 119.950 0.012 0.000 2.520 20 F HA 0.583 5.108 4.527 -0.004 0.000 0.322 20 F C -0.066 175.821 175.800 0.145 0.000 1.103 20 F CA -0.548 57.468 58.000 0.027 0.000 0.926 20 F CB 2.365 41.390 39.000 0.042 0.000 1.154 20 F HN 0.736 nan 8.300 nan 0.000 0.453 21 T N 5.024 119.479 114.554 -0.165 0.000 2.829 21 T HA 0.650 4.999 4.350 -0.003 0.000 0.280 21 T C -1.038 173.584 174.700 -0.130 0.000 0.999 21 T CA -0.539 61.561 62.100 0.001 0.000 0.983 21 T CB 1.386 70.276 68.868 0.037 0.000 0.968 21 T HN 0.519 nan 8.240 nan 0.000 0.446 22 V N 0.800 120.742 119.914 0.047 0.000 2.914 22 V HA 0.935 5.054 4.120 -0.003 0.000 0.314 22 V C -0.934 175.054 176.094 -0.176 0.000 1.084 22 V CA -1.260 61.014 62.300 -0.042 0.000 0.963 22 V CB 2.025 33.916 31.823 0.114 0.000 1.025 22 V HN 0.644 nan 8.190 nan 0.000 0.432 23 K N 2.733 122.893 120.400 -0.400 0.000 2.572 23 K HA 0.724 5.042 4.320 -0.003 0.000 0.244 23 K C -1.511 174.899 176.600 -0.318 0.000 0.965 23 K CA -0.373 55.627 56.287 -0.477 0.000 0.943 23 K CB 1.178 33.004 32.500 -1.123 0.000 1.154 23 K HN 0.783 nan 8.250 nan 0.000 0.447 24 V N 3.370 123.158 119.914 -0.210 0.000 2.715 24 V HA 0.746 4.864 4.120 -0.003 0.000 0.310 24 V C 1.155 177.173 176.094 -0.126 0.000 1.054 24 V CA -0.002 62.201 62.300 -0.161 0.000 0.928 24 V CB 1.013 32.730 31.823 -0.176 0.000 1.007 24 V HN 0.977 nan 8.190 nan 0.000 0.437 25 G N 3.406 112.150 108.800 -0.093 0.000 2.660 25 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.321 25 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.321 25 G C 0.560 175.429 174.900 -0.051 0.000 1.246 25 G CA 0.867 45.928 45.100 -0.065 0.000 1.000 25 G HN 0.954 nan 8.290 nan 0.000 0.550 26 D N 0.096 120.471 120.400 -0.041 0.000 2.454 26 D HA 0.107 4.746 4.640 -0.003 0.000 0.219 26 D C 0.678 176.968 176.300 -0.015 0.000 1.081 26 D CA 0.205 54.194 54.000 -0.018 0.000 0.867 26 D CB 0.229 41.025 40.800 -0.007 0.000 1.054 26 D HN 0.412 nan 8.370 nan 0.000 0.500 27 K N 1.232 121.612 120.400 -0.033 0.000 2.202 27 K HA 0.220 4.538 4.320 -0.003 0.000 0.264 27 K C -0.031 176.547 176.600 -0.037 0.000 1.010 27 K CA -0.101 56.172 56.287 -0.023 0.000 0.940 27 K CB 1.649 34.123 32.500 -0.043 0.000 0.983 27 K HN 0.163 nan 8.250 nan 0.000 0.475 28 E N 3.571 123.775 120.200 0.007 0.000 2.873 28 E HA 0.174 4.522 4.350 -0.003 0.000 0.232 28 E C -0.797 175.858 176.600 0.091 0.000 1.123 28 E CA -0.247 56.163 56.400 0.016 0.000 0.809 28 E CB 0.137 29.870 29.700 0.055 0.000 1.366 28 E HN 0.399 nan 8.360 nan 0.000 0.400 29 L N 1.876 123.160 121.223 0.101 0.000 2.431 29 L HA 0.680 5.019 4.340 -0.003 0.000 0.260 29 L C 0.131 177.260 176.870 0.431 0.000 1.098 29 L CA -1.056 53.930 54.840 0.243 0.000 0.800 29 L CB 0.255 42.416 42.059 0.169 0.000 1.210 29 L HN 0.321 nan 8.230 nan 0.000 0.465 30 F N -2.024 118.075 119.950 0.249 0.000 2.764 30 F HA 0.923 5.448 4.527 -0.004 0.000 0.347 30 F C -0.391 175.252 175.800 -0.263 0.000 1.151 30 F CA -0.796 57.261 58.000 0.095 0.000 1.021 30 F CB 1.748 40.763 39.000 0.024 0.000 1.438 30 F HN 0.534 nan 8.300 nan 0.000 0.516 31 T N -0.100 114.180 114.554 -0.457 0.000 2.886 31 T HA 0.264 4.612 4.350 -0.003 0.000 0.330 31 T C -1.025 173.584 174.700 -0.152 0.000 1.488 31 T CA -0.335 61.314 62.100 -0.751 0.000 1.054 31 T CB 1.187 69.408 68.868 -1.078 0.000 1.348 31 T HN 1.062 nan 8.240 nan 0.000 0.489 32 N N 1.801 120.411 118.700 -0.150 0.000 2.171 32 N HA 0.059 4.798 4.740 -0.003 0.000 0.212 32 N C -0.344 175.158 175.510 -0.014 0.000 1.184 32 N CA -0.563 52.501 53.050 0.023 0.000 0.888 32 N CB 0.422 38.934 38.487 0.042 0.000 1.038 32 N HN 0.326 nan 8.380 nan 0.000 0.517 33 R N 1.061 121.524 120.500 -0.062 0.000 2.309 33 R HA 0.050 4.388 4.340 -0.003 0.000 0.331 33 R C 0.341 176.705 176.300 0.105 0.000 1.116 33 R CA -0.558 55.525 56.100 -0.029 0.000 0.970 33 R CB -0.359 29.905 30.300 -0.060 0.000 1.024 33 R HN 0.216 nan 8.270 nan 0.000 0.472 34 W N 2.218 123.482 121.300 -0.060 0.000 2.313 34 W HA -0.209 4.451 4.660 -0.000 0.000 0.293 34 W C 1.474 177.946 176.519 -0.078 0.000 1.216 34 W CA 0.576 57.886 57.345 -0.059 0.000 1.223 34 W CB -0.554 28.892 29.460 -0.023 0.000 1.138 34 W HN 0.552 nan 8.180 nan 0.000 0.535 35 N N -0.036 118.751 118.700 0.144 0.000 2.084 35 N HA -0.142 4.596 4.740 -0.003 0.000 0.190 35 N C 1.813 177.334 175.510 0.018 0.000 1.030 35 N CA 1.387 54.476 53.050 0.064 0.000 0.849 35 N CB -0.935 37.584 38.487 0.053 0.000 1.012 35 N HN 0.203 nan 8.380 nan 0.000 0.423 36 L N 1.561 122.798 121.223 0.023 0.000 2.549 36 L HA -0.153 4.186 4.340 -0.003 0.000 0.230 36 L C 2.278 179.090 176.870 -0.096 0.000 1.162 36 L CA 0.570 55.433 54.840 0.038 0.000 0.834 36 L CB -0.185 41.921 42.059 0.077 0.000 0.947 36 L HN 0.237 nan 8.230 nan 0.000 0.452 37 Q N -0.578 119.053 119.800 -0.282 0.000 1.965 37 Q HA -0.175 4.164 4.340 -0.003 0.000 0.200 37 Q C 2.404 178.150 176.000 -0.424 0.000 0.981 37 Q CA 2.053 57.418 55.803 -0.730 0.000 0.834 37 Q CB -0.186 28.162 28.738 -0.650 0.000 0.900 37 Q HN 0.546 nan 8.270 nan 0.000 0.426 38 S N 1.751 117.325 115.700 -0.210 0.000 2.356 38 S HA -0.141 4.327 4.470 -0.003 0.000 0.223 38 S C 2.111 176.666 174.600 -0.076 0.000 1.032 38 S CA 1.099 59.233 58.200 -0.110 0.000 1.005 38 S CB -0.684 62.465 63.200 -0.085 0.000 0.867 38 S HN 0.234 nan 8.310 nan 0.000 0.449 39 L N 0.918 122.090 121.223 -0.086 0.000 2.081 39 L HA -0.133 4.206 4.340 -0.003 0.000 0.212 39 L C 2.533 179.390 176.870 -0.022 0.000 1.080 39 L CA 1.252 56.002 54.840 -0.151 0.000 0.754 39 L CB -0.784 41.177 42.059 -0.164 0.000 0.893 39 L HN 0.286 nan 8.230 nan 0.000 0.433 40 L N -0.961 120.360 121.223 0.165 0.000 2.072 40 L HA -0.202 4.136 4.340 -0.003 0.000 0.205 40 L C 2.523 179.560 176.870 0.279 0.000 1.079 40 L CA 0.583 55.630 54.840 0.345 0.000 0.752 40 L CB -0.345 41.989 42.059 0.459 0.000 0.906 40 L HN 0.226 nan 8.230 nan 0.000 0.436 41 L N -0.627 120.728 121.223 0.220 0.000 2.083 41 L HA -0.162 4.177 4.340 -0.003 0.000 0.209 41 L C 2.565 179.505 176.870 0.116 0.000 1.083 41 L CA 1.658 56.621 54.840 0.205 0.000 0.752 41 L CB -0.456 41.715 42.059 0.186 0.000 0.899 41 L HN 0.096 nan 8.230 nan 0.000 0.433 42 S N -0.302 115.431 115.700 0.055 0.000 2.382 42 S HA -0.139 4.330 4.470 -0.003 0.000 0.228 42 S C 2.098 176.722 174.600 0.039 0.000 1.027 42 S CA 1.053 59.261 58.200 0.012 0.000 0.991 42 S CB -0.558 62.605 63.200 -0.062 0.000 0.823 42 S HN 0.645 nan 8.310 nan 0.000 0.469 43 A N 1.229 124.100 122.820 0.084 0.000 1.930 43 A HA -0.146 4.172 4.320 -0.003 0.000 0.217 43 A C 2.072 179.736 177.584 0.132 0.000 1.175 43 A CA 1.484 53.614 52.037 0.155 0.000 0.627 43 A CB -0.630 18.586 19.000 0.359 0.000 0.815 43 A HN 0.539 nan 8.150 nan 0.000 0.443 44 Q N -0.702 119.181 119.800 0.139 0.000 2.291 44 Q HA -0.059 4.280 4.340 -0.003 0.000 0.205 44 Q C 1.739 177.791 176.000 0.086 0.000 0.970 44 Q CA 1.102 56.974 55.803 0.114 0.000 0.876 44 Q CB -0.133 28.687 28.738 0.137 0.000 0.935 44 Q HN 0.747 nan 8.270 nan 0.000 0.455 45 I N -0.149 120.466 120.570 0.075 0.000 2.429 45 I HA -0.152 4.016 4.170 -0.003 0.000 0.247 45 I C 2.108 178.250 176.117 0.043 0.000 1.099 45 I CA 1.348 62.681 61.300 0.055 0.000 1.422 45 I CB 0.018 38.046 38.000 0.045 0.000 1.112 45 I HN 0.253 nan 8.210 nan 0.000 0.430 46 T N -1.722 112.856 114.554 0.040 0.000 3.085 46 T HA 0.150 4.499 4.350 -0.003 0.000 0.263 46 T C 1.549 176.272 174.700 0.038 0.000 1.127 46 T CA 0.550 62.669 62.100 0.032 0.000 1.103 46 T CB 0.125 69.008 68.868 0.026 0.000 0.921 46 T HN 0.520 nan 8.240 nan 0.000 0.510 47 G N 1.590 110.418 108.800 0.048 0.000 2.136 47 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.242 47 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.242 47 G C 0.079 175.010 174.900 0.051 0.000 0.989 47 G CA 0.120 45.247 45.100 0.046 0.000 0.682 47 G HN 0.578 nan 8.290 nan 0.000 0.522 48 M N 0.937 120.579 119.600 0.069 0.000 2.252 48 M HA 0.265 4.743 4.480 -0.003 0.000 0.321 48 M C 0.751 177.093 176.300 0.070 0.000 1.070 48 M CA 0.916 56.265 55.300 0.083 0.000 1.143 48 M CB 0.175 32.857 32.600 0.137 0.000 1.498 48 M HN 0.126 nan 8.290 nan 0.000 0.445 49 T N 2.578 117.162 114.554 0.050 0.000 2.744 49 T HA 0.493 4.841 4.350 -0.003 0.000 0.291 49 T C -0.156 174.543 174.700 -0.002 0.000 0.957 49 T CA -0.861 61.247 62.100 0.014 0.000 1.002 49 T CB 0.460 69.328 68.868 0.001 0.000 0.919 49 T HN 0.543 nan 8.240 nan 0.000 0.468 50 V N 1.266 121.148 119.914 -0.052 0.000 2.994 50 V HA 0.911 5.029 4.120 -0.003 0.000 0.318 50 V C -0.243 175.742 176.094 -0.182 0.000 1.085 50 V CA -0.678 61.529 62.300 -0.155 0.000 0.998 50 V CB 2.088 33.775 31.823 -0.227 0.000 1.063 50 V HN 0.760 nan 8.190 nan 0.000 0.447 51 T N 3.442 117.851 114.554 -0.241 0.000 2.886 51 T HA 0.679 5.027 4.350 -0.003 0.000 0.292 51 T C -0.604 173.931 174.700 -0.275 0.000 1.012 51 T CA -0.144 61.832 62.100 -0.207 0.000 0.982 51 T CB 1.210 69.990 68.868 -0.147 0.000 1.018 51 T HN 0.677 nan 8.240 nan 0.000 0.451 52 I N 3.016 123.413 120.570 -0.288 0.000 2.389 52 I HA 0.400 4.568 4.170 -0.003 0.000 0.288 52 I C -0.038 175.930 176.117 -0.248 0.000 0.999 52 I CA -0.819 60.257 61.300 -0.373 0.000 1.129 52 I CB 1.720 39.354 38.000 -0.610 0.000 1.288 52 I HN 0.296 nan 8.210 nan 0.000 0.444 53 K N 4.377 124.671 120.400 -0.176 0.000 2.263 53 K HA 0.595 4.913 4.320 -0.003 0.000 0.272 53 K C -0.500 176.063 176.600 -0.062 0.000 1.033 53 K CA -0.270 55.958 56.287 -0.099 0.000 0.884 53 K CB 1.823 34.284 32.500 -0.065 0.000 1.107 53 K HN 0.562 nan 8.250 nan 0.000 0.460 54 T N 1.029 115.545 114.554 -0.062 0.000 2.830 54 T HA 0.208 4.557 4.350 -0.003 0.000 0.322 54 T C -0.276 174.401 174.700 -0.038 0.000 1.501 54 T CA -0.634 61.443 62.100 -0.037 0.000 1.036 54 T CB 1.263 70.114 68.868 -0.028 0.000 1.379 54 T HN 0.625 nan 8.240 nan 0.000 0.493 55 N N 0.793 119.477 118.700 -0.027 0.000 2.387 55 N HA 0.248 4.986 4.740 -0.003 0.000 0.176 55 N C 1.296 176.799 175.510 -0.011 0.000 1.022 55 N CA 0.421 53.464 53.050 -0.011 0.000 0.883 55 N CB 0.175 38.663 38.487 0.001 0.000 1.019 55 N HN 0.633 nan 8.380 nan 0.000 0.435 56 A N 0.676 123.463 122.820 -0.055 0.000 2.478 56 A HA 0.051 4.369 4.320 -0.003 0.000 0.239 56 A C 0.581 177.966 177.584 -0.330 0.000 1.480 56 A CA -0.062 51.878 52.037 -0.163 0.000 1.308 56 A CB -1.182 17.715 19.000 -0.172 0.000 0.899 56 A HN 0.474 nan 8.150 nan 0.000 0.600 57 c N 2.305 120.834 118.600 -0.119 0.000 3.727 57 c HA 0.331 4.899 4.570 -0.003 0.000 0.567 57 c C 0.429 174.514 174.090 -0.008 0.000 1.054 57 c CA -0.074 56.205 56.329 -0.084 0.000 1.087 57 c CB -2.826 39.666 42.510 -0.030 0.000 1.365 57 c HN 0.781 nan 8.230 nan 0.000 0.635 58 H N -0.607 118.483 119.070 0.033 0.000 3.037 58 H HA 0.477 5.031 4.556 -0.002 0.000 0.355 58 H C -0.515 174.847 175.328 0.057 0.000 1.263 58 H CA -1.065 55.004 56.048 0.035 0.000 1.129 58 H CB -0.286 29.496 29.762 0.035 0.000 1.861 58 H HN 0.043 nan 8.280 nan 0.000 0.546 59 N N 0.664 119.498 118.700 0.223 0.000 2.217 59 N HA 0.248 4.986 4.740 -0.003 0.000 0.268 59 N C 1.437 177.097 175.510 0.249 0.000 1.290 59 N CA 2.275 55.430 53.050 0.176 0.000 0.831 59 N CB 0.262 38.828 38.487 0.131 0.000 1.057 59 N HN 1.111 nan 8.380 nan 0.000 0.481 60 G N 0.378 109.292 108.800 0.191 0.000 2.199 60 G HA2 -0.195 3.764 3.960 -0.003 0.000 0.254 60 G HA3 -0.195 3.764 3.960 -0.003 0.000 0.254 60 G C 0.509 175.582 174.900 0.288 0.000 0.982 60 G CA 0.112 45.337 45.100 0.207 0.000 0.632 60 G HN 0.885 nan 8.290 nan 0.000 0.529 61 G N 0.237 109.114 108.800 0.128 0.000 2.444 61 G HA2 0.677 4.636 3.960 -0.003 0.000 0.268 61 G HA3 0.677 4.636 3.960 -0.003 0.000 0.268 61 G C 0.605 175.571 174.900 0.110 0.000 1.203 61 G CA 0.510 45.594 45.100 -0.026 0.000 0.835 61 G HN 1.149 nan 8.290 nan 0.000 0.543 62 G N -0.623 108.135 108.800 -0.070 0.000 2.476 62 G HA2 0.683 4.641 3.960 -0.003 0.000 0.286 62 G HA3 0.683 4.641 3.960 -0.003 0.000 0.286 62 G C -0.792 173.913 174.900 -0.325 0.000 1.177 62 G CA -0.547 44.096 45.100 -0.762 0.000 0.870 62 G HN 0.996 nan 8.290 nan 0.000 0.528 63 F N -1.230 118.415 119.950 -0.508 0.000 2.662 63 F HA 0.693 5.217 4.527 -0.004 0.000 0.312 63 F C 0.443 176.115 175.800 -0.214 0.000 1.113 63 F CA -0.506 57.328 58.000 -0.277 0.000 0.951 63 F CB 1.910 40.788 39.000 -0.203 0.000 1.344 63 F HN 0.521 nan 8.300 nan 0.000 0.462 64 S N -1.701 114.040 115.700 0.068 0.000 2.617 64 S HA 0.306 4.774 4.470 -0.003 0.000 0.278 64 S C -0.406 174.266 174.600 0.118 0.000 1.082 64 S CA -0.282 57.909 58.200 -0.015 0.000 1.228 64 S CB -0.219 62.936 63.200 -0.075 0.000 1.130 64 S HN 0.678 nan 8.310 nan 0.000 0.621 65 E N 1.405 121.694 120.200 0.149 0.000 2.174 65 E HA 0.648 4.996 4.350 -0.003 0.000 0.282 65 E C -1.486 175.135 176.600 0.034 0.000 0.992 65 E CA -0.515 55.926 56.400 0.070 0.000 0.803 65 E CB 2.077 31.786 29.700 0.015 0.000 1.090 65 E HN 0.151 nan 8.360 nan 0.000 0.396 66 V N 4.670 124.564 119.914 -0.033 0.000 2.841 66 V HA 0.458 4.577 4.120 -0.003 0.000 0.310 66 V C -0.548 175.353 176.094 -0.320 0.000 1.090 66 V CA -0.697 61.457 62.300 -0.244 0.000 0.930 66 V CB 2.079 33.673 31.823 -0.381 0.000 1.014 66 V HN 0.576 nan 8.190 nan 0.000 0.425 67 I N 3.734 124.057 120.570 -0.413 0.000 2.418 67 I HA 0.468 4.636 4.170 -0.003 0.000 0.287 67 I C -1.345 174.538 176.117 -0.389 0.000 1.008 67 I CA -0.274 60.861 61.300 -0.275 0.000 1.104 67 I CB 1.788 39.709 38.000 -0.132 0.000 1.264 67 I HN 0.418 nan 8.210 nan 0.000 0.438 68 F N 5.902 125.853 119.950 0.002 0.000 2.361 68 F HA 0.514 5.042 4.527 0.001 0.000 0.364 68 F C 0.734 176.534 175.800 0.001 0.000 1.120 68 F CA -0.432 57.571 58.000 0.004 0.000 1.102 68 F CB 0.716 39.723 39.000 0.013 0.000 1.183 68 F HN 0.306 nan 8.300 nan 0.000 0.476 69 R N 0.000 120.578 120.500 0.131 0.000 2.786 69 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 69 R CA 0.000 56.147 56.100 0.078 0.000 0.921 69 R CB 0.000 30.317 30.300 0.029 0.000 0.687 69 R HN 0.000 nan 8.270 nan 0.000 0.535