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 3kqi_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMATVPVYC VCRLPYDVTR FMIECDACKD WFHGSCVGVE EEEAPDIDIY DATA SEQUENCE HCPNCEKTHG KSTLKKKRTW H 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 -1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.000 -1 G C 0.000 174.899 174.900 -0.001 0.000 0.000 -1 G CA 0.000 45.099 45.100 -0.001 0.000 0.000 0 S N -0.308 115.392 115.700 -0.001 0.000 2.442 0 S HA -0.043 4.426 4.470 -0.001 0.000 0.236 0 S C 1.783 176.382 174.600 -0.001 0.000 1.007 0 S CA 1.692 59.892 58.200 -0.001 0.000 0.965 0 S CB -0.140 63.060 63.200 -0.001 0.000 0.773 0 S HN 0.264 nan 8.310 nan 0.000 0.504 1 M N 1.576 121.175 119.600 -0.002 0.000 2.494 1 M HA 0.461 4.941 4.480 -0.001 0.000 0.232 1 M C 0.875 177.172 176.300 -0.004 0.000 1.137 1 M CA -0.687 54.612 55.300 -0.003 0.000 1.012 1 M CB -1.280 31.319 32.600 -0.003 0.000 1.567 1 M HN 0.398 nan 8.290 nan 0.000 0.486 2 A N 1.460 124.278 122.820 -0.003 0.000 2.466 2 A HA 0.332 4.652 4.320 -0.001 0.000 0.238 2 A C 0.918 178.498 177.584 -0.007 0.000 1.074 2 A CA -0.051 51.984 52.037 -0.005 0.000 0.774 2 A CB -0.066 18.933 19.000 -0.003 0.000 1.015 2 A HN 0.533 nan 8.150 nan 0.000 0.498 3 T N -1.035 113.513 114.554 -0.010 0.000 2.849 3 T HA 0.565 4.915 4.350 -0.001 0.000 0.284 3 T C -0.162 174.529 174.700 -0.016 0.000 1.004 3 T CA -0.617 61.473 62.100 -0.016 0.000 1.021 3 T CB 0.975 69.829 68.868 -0.023 0.000 1.013 3 T HN 0.706 nan 8.240 nan 0.000 0.527 4 V N 2.477 122.377 119.914 -0.024 0.000 2.760 4 V HA 0.453 4.573 4.120 -0.001 0.000 0.309 4 V C -2.267 173.789 176.094 -0.063 0.000 1.077 4 V CA -1.766 60.521 62.300 -0.021 0.000 0.910 4 V CB 1.547 33.371 31.823 0.002 0.000 1.008 4 V HN 0.904 nan 8.190 nan 0.000 0.424 5 P HA 0.337 nan 4.420 nan 0.000 0.269 5 P C -0.876 176.204 177.300 -0.367 0.000 1.209 5 P CA 0.034 62.978 63.100 -0.260 0.000 0.776 5 P CB 0.594 32.142 31.700 -0.254 0.000 0.876 6 V N 0.189 119.778 119.914 -0.542 0.000 3.001 6 V HA 0.731 4.850 4.120 -0.001 0.000 0.314 6 V C -1.236 174.455 176.094 -0.672 0.000 1.099 6 V CA -0.834 61.218 62.300 -0.414 0.000 0.989 6 V CB 1.787 33.519 31.823 -0.152 0.000 1.040 6 V HN 0.433 nan 8.190 nan 0.000 0.434 7 Y N 0.379 120.642 120.300 -0.062 0.000 2.677 7 Y HA 0.772 5.321 4.550 -0.001 0.000 0.334 7 Y C 0.384 176.164 175.900 -0.200 0.000 1.154 7 Y CA 0.046 58.057 58.100 -0.149 0.000 1.070 7 Y CB 1.171 39.526 38.460 -0.175 0.000 1.294 7 Y HN 1.316 nan 8.280 nan 0.000 0.475 8 C N -0.587 118.560 119.300 -0.255 0.000 0.168 8 C HA -0.214 4.246 4.460 -0.001 0.000 0.017 8 C C 1.884 176.870 174.990 -0.007 0.000 0.171 8 C CA 0.213 59.025 59.018 -0.343 0.000 0.499 8 C CB -1.320 26.369 27.740 -0.084 0.000 3.212 8 C HN 1.329 nan 8.230 nan 0.000 1.118 9 V N 0.792 120.862 119.914 0.260 0.000 2.626 9 V HA -0.058 4.061 4.120 -0.001 0.000 0.252 9 V C 2.238 178.432 176.094 0.167 0.000 1.067 9 V CA 2.634 65.085 62.300 0.251 0.000 1.081 9 V CB -1.671 30.323 31.823 0.284 0.000 0.686 9 V HN 1.712 nan 8.190 nan 0.000 0.468 10 C N -0.829 118.579 119.300 0.181 0.000 2.539 10 C HA 0.374 4.834 4.460 -0.001 0.000 0.268 10 C C 1.385 176.443 174.990 0.114 0.000 1.395 10 C CA -0.479 58.629 59.018 0.150 0.000 1.757 10 C CB -1.158 26.693 27.740 0.186 0.000 1.851 10 C HN 0.644 nan 8.230 nan 0.000 0.545 11 R N 0.204 120.763 120.500 0.097 0.000 3.267 11 R HA -0.137 4.203 4.340 -0.001 0.000 0.254 11 R C -0.614 175.728 176.300 0.069 0.000 0.993 11 R CA 0.451 56.584 56.100 0.054 0.000 0.670 11 R CB -2.612 27.706 30.300 0.030 0.000 1.125 11 R HN 0.696 nan 8.270 nan 0.000 0.434 12 L N 0.568 121.871 121.223 0.133 0.000 2.334 12 L HA 0.565 4.905 4.340 -0.001 0.000 0.272 12 L C -1.660 175.319 176.870 0.182 0.000 1.020 12 L CA -2.338 52.593 54.840 0.153 0.000 0.812 12 L CB 1.356 43.544 42.059 0.214 0.000 1.264 12 L HN -0.127 nan 8.230 nan 0.000 0.439 13 P HA -0.001 nan 4.420 nan 0.000 0.273 13 P C -1.041 176.446 177.300 0.312 0.000 1.250 13 P CA -0.279 62.940 63.100 0.199 0.000 0.793 13 P CB 0.299 32.066 31.700 0.112 0.000 1.011 14 Y N 1.233 121.657 120.300 0.207 0.000 2.511 14 Y HA 0.213 4.763 4.550 -0.001 0.000 0.332 14 Y C 0.014 175.940 175.900 0.043 0.000 1.177 14 Y CA -0.106 58.033 58.100 0.064 0.000 1.422 14 Y CB -0.124 38.301 38.460 -0.059 0.000 1.271 14 Y HN 0.242 nan 8.280 nan 0.000 0.550 15 D N 5.227 125.383 120.400 -0.407 0.000 2.505 15 D HA 0.157 4.797 4.640 -0.001 0.000 0.250 15 D C 0.559 176.429 176.300 -0.718 0.000 1.164 15 D CA -0.414 53.335 54.000 -0.419 0.000 0.870 15 D CB 1.111 41.845 40.800 -0.110 0.000 1.160 15 D HN 0.441 nan 8.370 nan 0.000 0.549 16 V N 2.161 121.618 119.914 -0.762 0.000 3.026 16 V HA -0.080 4.040 4.120 -0.001 0.000 0.265 16 V C 1.559 177.529 176.094 -0.208 0.000 1.121 16 V CA 2.024 63.989 62.300 -0.558 0.000 1.142 16 V CB -1.392 30.247 31.823 -0.307 0.000 0.730 16 V HN 0.669 nan 8.190 nan 0.000 0.503 17 T N -2.017 112.442 114.554 -0.158 0.000 3.129 17 T HA 0.232 4.582 4.350 -0.001 0.000 0.251 17 T C 0.780 175.482 174.700 0.003 0.000 1.117 17 T CA -0.122 61.944 62.100 -0.056 0.000 1.034 17 T CB -0.225 68.612 68.868 -0.052 0.000 0.968 17 T HN 0.613 nan 8.240 nan 0.000 0.526 18 R N 0.578 121.091 120.500 0.021 0.000 2.494 18 R HA 0.515 4.854 4.340 -0.001 0.000 0.305 18 R C -1.076 175.356 176.300 0.221 0.000 0.959 18 R CA -0.969 55.209 56.100 0.131 0.000 0.864 18 R CB 1.329 31.712 30.300 0.138 0.000 1.159 18 R HN 0.293 nan 8.270 nan 0.000 0.446 19 F N 4.004 124.027 119.950 0.122 0.000 2.572 19 F HA 0.223 4.749 4.527 -0.001 0.000 0.370 19 F C -0.464 175.436 175.800 0.165 0.000 1.103 19 F CA 0.482 58.555 58.000 0.122 0.000 1.286 19 F CB 0.487 39.536 39.000 0.082 0.000 1.105 19 F HN 0.359 nan 8.300 nan 0.000 0.583 20 M N 7.716 126.786 119.600 -0.882 0.000 2.550 20 M HA 0.469 4.949 4.480 -0.001 0.000 0.292 20 M C -1.462 174.379 176.300 -0.765 0.000 1.221 20 M CA -0.823 54.054 55.300 -0.705 0.000 0.873 20 M CB 2.547 34.998 32.600 -0.250 0.000 1.727 20 M HN 0.666 nan 8.290 nan 0.000 0.459 21 I N 0.944 121.266 120.570 -0.413 0.000 2.608 21 I HA 0.380 4.549 4.170 -0.001 0.000 0.295 21 I C -0.874 175.091 176.117 -0.254 0.000 1.049 21 I CA -0.353 60.764 61.300 -0.305 0.000 1.063 21 I CB 2.083 39.803 38.000 -0.467 0.000 1.248 21 I HN 0.763 nan 8.210 nan 0.000 0.424 22 E N 6.557 126.391 120.200 -0.610 0.000 2.259 22 E HA 0.153 4.502 4.350 -0.001 0.000 0.281 22 E C -1.115 175.398 176.600 -0.146 0.000 1.027 22 E CA -0.601 55.235 56.400 -0.940 0.000 0.838 22 E CB 1.304 30.005 29.700 -1.664 0.000 1.066 22 E HN 0.730 nan 8.360 nan 0.000 0.401 23 C N 5.031 124.395 119.300 0.107 0.000 2.566 23 C HA 0.074 4.534 4.460 -0.001 0.000 0.393 23 C C 1.421 176.411 174.990 -0.001 0.000 1.309 23 C CA -0.254 58.867 59.018 0.171 0.000 1.801 23 C CB -0.420 27.427 27.740 0.179 0.000 2.493 23 C HN 0.937 nan 8.230 nan 0.000 0.575 24 D N 3.184 123.604 120.400 0.032 0.000 2.264 24 D HA -0.037 4.603 4.640 -0.001 0.000 0.208 24 D C 1.742 178.015 176.300 -0.046 0.000 0.966 24 D CA 1.747 55.743 54.000 -0.008 0.000 0.864 24 D CB 0.347 41.156 40.800 0.014 0.000 0.933 24 D HN 0.770 nan 8.370 nan 0.000 0.499 25 A N -0.389 122.368 122.820 -0.104 0.000 1.859 25 A HA -0.031 4.289 4.320 -0.001 0.000 0.212 25 A C 2.450 179.905 177.584 -0.216 0.000 1.238 25 A CA 1.115 52.947 52.037 -0.341 0.000 0.613 25 A CB -0.880 17.620 19.000 -0.834 0.000 0.904 25 A HN 0.536 nan 8.150 nan 0.000 0.457 26 C N -2.898 116.328 119.300 -0.123 0.000 2.594 26 C HA 0.336 4.796 4.460 -0.001 0.000 0.265 26 C C 1.045 176.034 174.990 -0.002 0.000 1.351 26 C CA 0.339 59.339 59.018 -0.029 0.000 1.744 26 C CB -0.476 27.293 27.740 0.049 0.000 1.890 26 C HN 0.557 nan 8.230 nan 0.000 0.551 27 K N 0.392 120.774 120.400 -0.030 0.000 3.407 27 K HA -0.174 4.146 4.320 -0.001 0.000 0.312 27 K C -0.276 176.282 176.600 -0.070 0.000 1.302 27 K CA 1.509 57.753 56.287 -0.073 0.000 0.931 27 K CB -2.155 30.332 32.500 -0.022 0.000 1.257 27 K HN 0.725 nan 8.250 nan 0.000 0.454 28 D N -0.863 119.537 120.400 0.001 0.000 2.383 28 D HA 0.359 4.998 4.640 -0.001 0.000 0.248 28 D C -0.168 175.983 176.300 -0.248 0.000 1.170 28 D CA -0.032 53.949 54.000 -0.032 0.000 0.977 28 D CB 0.441 41.172 40.800 -0.115 0.000 1.120 28 D HN 0.014 nan 8.370 nan 0.000 0.481 29 W N 0.560 121.650 121.300 -0.350 0.000 2.689 29 W HA 0.503 5.163 4.660 0.000 0.000 0.340 29 W C -0.696 175.377 176.519 -0.744 0.000 1.060 29 W CA -0.622 56.488 57.345 -0.393 0.000 1.218 29 W CB 0.973 30.137 29.460 -0.494 0.000 1.410 29 W HN 0.077 nan 8.180 nan 0.000 0.528 30 F N 0.681 120.643 119.950 0.020 0.000 2.547 30 F HA 0.292 4.819 4.527 -0.000 0.000 0.316 30 F C 0.039 175.759 175.800 -0.135 0.000 1.121 30 F CA -1.267 56.711 58.000 -0.036 0.000 0.911 30 F CB 1.238 40.275 39.000 0.062 0.000 1.179 30 F HN 0.210 nan 8.300 nan 0.000 0.443 31 H N 1.286 120.453 119.070 0.161 0.000 2.964 31 H HA 0.158 4.713 4.556 -0.001 0.000 0.328 31 H C 1.307 176.717 175.328 0.137 0.000 1.030 31 H CA 0.745 56.850 56.048 0.096 0.000 1.445 31 H CB 1.060 30.892 29.762 0.115 0.000 1.449 31 H HN 0.920 nan 8.280 nan 0.000 0.581 32 G N 1.762 110.727 108.800 0.275 0.000 2.469 32 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.220 32 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.220 32 G C 1.779 176.837 174.900 0.263 0.000 1.136 32 G CA 1.101 46.415 45.100 0.357 0.000 0.759 32 G HN 0.653 nan 8.290 nan 0.000 0.562 33 S N -0.624 115.224 115.700 0.247 0.000 2.447 33 S HA -0.105 4.365 4.470 -0.001 0.000 0.233 33 S C 2.171 176.865 174.600 0.157 0.000 1.006 33 S CA 1.216 59.513 58.200 0.162 0.000 0.957 33 S CB -0.627 62.638 63.200 0.107 0.000 0.773 33 S HN 0.358 nan 8.310 nan 0.000 0.507 34 C N 1.285 120.717 119.300 0.219 0.000 2.485 34 C HA 0.259 4.719 4.460 -0.001 0.000 0.277 34 C C 2.242 177.352 174.990 0.201 0.000 1.376 34 C CA 0.364 59.514 59.018 0.220 0.000 1.759 34 C CB -0.723 27.205 27.740 0.314 0.000 1.970 34 C HN 0.690 nan 8.230 nan 0.000 0.509 35 V N -2.300 117.736 119.914 0.202 0.000 3.346 35 V HA 0.559 4.679 4.120 -0.001 0.000 0.309 35 V C 1.024 177.202 176.094 0.140 0.000 1.457 35 V CA 0.594 62.993 62.300 0.164 0.000 1.069 35 V CB -0.757 31.171 31.823 0.175 0.000 0.944 35 V HN 0.478 nan 8.190 nan 0.000 0.449 36 G N 0.648 109.526 108.800 0.131 0.000 2.225 36 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.264 36 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.264 36 G C -0.183 174.781 174.900 0.108 0.000 1.060 36 G CA 0.232 45.395 45.100 0.106 0.000 0.833 36 G HN 1.010 nan 8.290 nan 0.000 0.498 37 V N 0.312 120.305 119.914 0.131 0.000 2.444 37 V HA 0.420 4.539 4.120 -0.001 0.000 0.294 37 V C 0.384 176.553 176.094 0.126 0.000 1.022 37 V CA -0.962 61.412 62.300 0.123 0.000 0.850 37 V CB 1.742 33.631 31.823 0.111 0.000 0.992 37 V HN 0.431 nan 8.190 nan 0.000 0.426 38 E N 2.670 122.879 120.200 0.016 0.000 2.331 38 E HA 0.159 4.509 4.350 -0.001 0.000 0.272 38 E C 0.749 177.146 176.600 -0.338 0.000 1.036 38 E CA -0.244 56.103 56.400 -0.088 0.000 0.864 38 E CB 1.839 31.496 29.700 -0.071 0.000 1.035 38 E HN 0.790 nan 8.360 nan 0.000 0.408 39 E N 2.423 122.246 120.200 -0.628 0.000 2.097 39 E HA -0.255 4.094 4.350 -0.001 0.000 0.196 39 E C 1.026 177.270 176.600 -0.594 0.000 1.000 39 E CA 1.304 56.968 56.400 -1.227 0.000 0.804 39 E CB 0.265 29.423 29.700 -0.904 0.000 0.740 39 E HN 0.391 nan 8.360 nan 0.000 0.454 40 E N 0.236 120.248 120.200 -0.313 0.000 2.347 40 E HA -0.173 4.177 4.350 -0.001 0.000 0.196 40 E C 1.695 178.222 176.600 -0.121 0.000 1.008 40 E CA 1.137 57.435 56.400 -0.170 0.000 0.852 40 E CB -0.051 29.585 29.700 -0.106 0.000 0.783 40 E HN 0.672 nan 8.360 nan 0.000 0.505 41 E N 0.260 120.383 120.200 -0.129 0.000 2.340 41 E HA 0.110 4.460 4.350 -0.001 0.000 0.194 41 E C 1.900 178.475 176.600 -0.043 0.000 0.996 41 E CA 0.615 56.976 56.400 -0.065 0.000 0.869 41 E CB 0.020 29.697 29.700 -0.039 0.000 0.835 41 E HN 0.064 nan 8.360 nan 0.000 0.493 42 A N 2.338 125.114 122.820 -0.073 0.000 1.933 42 A HA -0.051 4.268 4.320 -0.001 0.000 0.218 42 A C -0.134 177.473 177.584 0.039 0.000 1.175 42 A CA 1.028 53.078 52.037 0.021 0.000 0.628 42 A CB -1.323 17.762 19.000 0.142 0.000 0.814 42 A HN 0.303 nan 8.150 nan 0.000 0.444 43 P HA -0.117 nan 4.420 nan 0.000 0.221 43 P C 0.482 177.798 177.300 0.028 0.000 1.145 43 P CA 1.234 64.353 63.100 0.033 0.000 0.795 43 P CB -0.030 31.684 31.700 0.024 0.000 0.775 44 D N -1.047 119.363 120.400 0.016 0.000 2.347 44 D HA 0.049 4.689 4.640 -0.001 0.000 0.213 44 D C 0.810 177.123 176.300 0.021 0.000 0.985 44 D CA 0.363 54.370 54.000 0.013 0.000 0.879 44 D CB 0.065 40.865 40.800 0.000 0.000 0.919 44 D HN 0.249 nan 8.370 nan 0.000 0.526 45 I N 1.396 121.987 120.570 0.035 0.000 2.416 45 I HA -0.033 4.137 4.170 -0.001 0.000 0.288 45 I C 1.433 177.572 176.117 0.036 0.000 1.051 45 I CA -0.272 61.057 61.300 0.047 0.000 1.375 45 I CB 1.230 39.284 38.000 0.089 0.000 1.407 45 I HN -0.258 nan 8.210 nan 0.000 0.516 46 D N 6.422 126.831 120.400 0.014 0.000 2.306 46 D HA 0.118 4.758 4.640 -0.001 0.000 0.239 46 D C 0.522 176.812 176.300 -0.017 0.000 1.105 46 D CA 1.096 55.095 54.000 -0.002 0.000 0.950 46 D CB 0.268 41.059 40.800 -0.016 0.000 1.036 46 D HN 0.363 nan 8.370 nan 0.000 0.428 47 I N 1.310 121.839 120.570 -0.069 0.000 2.297 47 I HA 0.104 4.274 4.170 -0.001 0.000 0.291 47 I C -0.755 175.248 176.117 -0.191 0.000 1.033 47 I CA -0.850 60.361 61.300 -0.149 0.000 1.253 47 I CB 0.963 38.811 38.000 -0.254 0.000 1.396 47 I HN 0.109 nan 8.210 nan 0.000 0.476 48 Y N 7.090 127.268 120.300 -0.203 0.000 2.327 48 Y HA 0.338 4.888 4.550 -0.000 0.000 0.336 48 Y C -0.512 175.315 175.900 -0.121 0.000 1.035 48 Y CA -0.252 57.752 58.100 -0.159 0.000 1.165 48 Y CB 0.433 38.841 38.460 -0.087 0.000 1.181 48 Y HN 0.475 nan 8.280 nan 0.000 0.494 49 H N 5.070 123.565 119.070 -0.959 0.000 2.505 49 H HA 0.375 4.931 4.556 -0.001 0.000 0.338 49 H C -0.119 174.462 175.328 -1.245 0.000 1.057 49 H CA -1.286 54.262 56.048 -0.833 0.000 1.202 49 H CB 0.882 30.406 29.762 -0.396 0.000 1.466 49 H HN 0.948 nan 8.280 nan 0.000 0.499 50 C N 2.696 121.491 119.300 -0.843 0.000 2.705 50 C HA 0.113 4.573 4.460 -0.001 0.000 0.382 50 C C -1.031 173.711 174.990 -0.414 0.000 1.322 50 C CA -1.321 57.235 59.018 -0.771 0.000 2.290 50 C CB 1.008 28.068 27.740 -1.133 0.000 2.650 50 C HN 0.653 nan 8.230 nan 0.000 0.695 51 P HA -0.120 nan 4.420 nan 0.000 0.216 51 P C 1.315 178.555 177.300 -0.101 0.000 1.150 51 P CA 1.755 64.775 63.100 -0.135 0.000 0.843 51 P CB -0.090 31.569 31.700 -0.067 0.000 0.787 52 N N -1.269 117.373 118.700 -0.096 0.000 2.106 52 N HA -0.101 4.638 4.740 -0.001 0.000 0.188 52 N C 1.698 177.176 175.510 -0.052 0.000 1.029 52 N CA 1.105 54.130 53.050 -0.042 0.000 0.848 52 N CB -1.158 37.337 38.487 0.012 0.000 1.007 52 N HN 0.174 nan 8.380 nan 0.000 0.423 53 C N 1.372 120.621 119.300 -0.086 0.000 2.432 53 C HA 0.032 4.491 4.460 -0.001 0.000 0.280 53 C C 2.423 177.358 174.990 -0.091 0.000 1.353 53 C CA -0.062 58.920 59.018 -0.060 0.000 1.766 53 C CB -0.849 26.785 27.740 -0.177 0.000 1.924 53 C HN 0.485 nan 8.230 nan 0.000 0.509 54 E N 1.106 121.244 120.200 -0.104 0.000 2.114 54 E HA -0.271 4.078 4.350 -0.001 0.000 0.199 54 E C 2.041 178.610 176.600 -0.050 0.000 1.008 54 E CA 1.393 57.761 56.400 -0.053 0.000 0.810 54 E CB -0.131 29.533 29.700 -0.060 0.000 0.739 54 E HN 0.655 nan 8.360 nan 0.000 0.456 55 K N -0.389 119.973 120.400 -0.064 0.000 2.152 55 K HA -0.130 4.190 4.320 -0.001 0.000 0.206 55 K C 2.185 178.724 176.600 -0.103 0.000 1.048 55 K CA 1.778 58.025 56.287 -0.067 0.000 0.933 55 K CB -0.047 32.419 32.500 -0.057 0.000 0.721 55 K HN 0.264 nan 8.250 nan 0.000 0.447 56 T N -3.588 110.864 114.554 -0.170 0.000 2.955 56 T HA 0.100 4.449 4.350 -0.001 0.000 0.251 56 T C 1.337 175.793 174.700 -0.406 0.000 1.002 56 T CA -0.146 61.774 62.100 -0.301 0.000 0.970 56 T CB 0.108 68.734 68.868 -0.404 0.000 1.091 56 T HN 0.129 nan 8.240 nan 0.000 0.495 57 H N 1.495 120.468 119.070 -0.162 0.000 2.652 57 H HA 0.480 5.036 4.556 -0.000 0.000 0.274 57 H C 1.441 176.752 175.328 -0.028 0.000 1.021 57 H CA 0.547 56.474 56.048 -0.201 0.000 1.187 57 H CB 0.635 30.056 29.762 -0.567 0.000 1.505 57 H HN 0.668 nan 8.280 nan 0.000 0.530 58 G N 1.642 110.494 108.800 0.087 0.000 2.699 58 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.686 58 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.686 58 G C -0.680 174.327 174.900 0.179 0.000 1.301 58 G CA -0.849 44.321 45.100 0.117 0.000 0.816 58 G HN 0.186 nan 8.290 nan 0.000 0.595 59 K N 0.336 120.774 120.400 0.063 0.000 2.276 59 K HA 0.461 4.780 4.320 -0.001 0.000 0.259 59 K C 1.152 177.716 176.600 -0.060 0.000 1.001 59 K CA 0.148 56.440 56.287 0.008 0.000 0.927 59 K CB 0.367 32.861 32.500 -0.009 0.000 0.969 59 K HN 0.580 nan 8.250 nan 0.000 0.490 60 S N 0.933 116.559 115.700 -0.124 0.000 2.566 60 S HA 0.008 4.478 4.470 -0.001 0.000 0.280 60 S C 0.238 174.773 174.600 -0.109 0.000 1.343 60 S CA -0.334 57.754 58.200 -0.188 0.000 1.036 60 S CB 0.368 63.523 63.200 -0.075 0.000 0.866 60 S HN 0.679 nan 8.310 nan 0.000 0.526 61 T N 0.110 114.594 114.554 -0.117 0.000 2.950 61 T HA 0.715 5.064 4.350 -0.001 0.000 0.288 61 T C -0.405 174.277 174.700 -0.030 0.000 1.035 61 T CA -1.004 61.058 62.100 -0.064 0.000 1.028 61 T CB 0.501 69.326 68.868 -0.072 0.000 1.109 61 T HN 0.373 nan 8.240 nan 0.000 0.514 62 L N 1.069 122.282 121.223 -0.017 0.000 2.331 62 L HA 0.504 4.844 4.340 -0.001 0.000 0.275 62 L C 0.496 177.361 176.870 -0.007 0.000 1.022 62 L CA -1.324 53.513 54.840 -0.006 0.000 0.812 62 L CB 1.488 43.545 42.059 -0.004 0.000 1.257 62 L HN 0.644 nan 8.230 nan 0.000 0.435 63 K N 1.709 122.108 120.400 -0.001 0.000 2.412 63 K HA 0.054 4.373 4.320 -0.001 0.000 0.281 63 K C 0.403 177.001 176.600 -0.003 0.000 1.027 63 K CA 0.027 56.315 56.287 0.001 0.000 0.989 63 K CB 0.886 33.391 32.500 0.009 0.000 0.935 63 K HN 0.466 nan 8.250 nan 0.000 0.475 64 K N 2.342 122.740 120.400 -0.003 0.000 2.400 64 K HA -0.037 4.282 4.320 -0.001 0.000 0.194 64 K C 0.222 176.819 176.600 -0.004 0.000 1.033 64 K CA 0.700 56.984 56.287 -0.005 0.000 1.021 64 K CB 0.159 32.656 32.500 -0.005 0.000 0.808 64 K HN 0.520 nan 8.250 nan 0.000 0.505 65 K N 0.151 120.552 120.400 0.002 0.000 2.536 65 K HA 0.447 4.767 4.320 -0.001 0.000 0.269 65 K C -0.949 175.660 176.600 0.015 0.000 0.965 65 K CA -1.137 55.154 56.287 0.007 0.000 0.860 65 K CB 1.964 34.471 32.500 0.012 0.000 1.423 65 K HN -0.294 nan 8.250 nan 0.000 0.438 66 R N 0.616 121.130 120.500 0.023 0.000 2.725 66 R HA 0.363 4.702 4.340 -0.001 0.000 0.277 66 R C -1.065 175.280 176.300 0.076 0.000 0.987 66 R CA -0.899 55.226 56.100 0.042 0.000 0.901 66 R CB 2.270 32.587 30.300 0.030 0.000 1.207 66 R HN 0.811 nan 8.270 nan 0.000 0.463 67 T N 2.412 117.023 114.554 0.094 0.000 2.737 67 T HA 0.158 4.507 4.350 -0.001 0.000 0.296 67 T C -0.186 174.636 174.700 0.203 0.000 0.922 67 T CA -0.255 61.919 62.100 0.123 0.000 1.079 67 T CB 0.554 69.476 68.868 0.091 0.000 0.892 67 T HN 0.342 nan 8.240 nan 0.000 0.514 68 W N 5.630 126.894 121.300 -0.058 0.000 2.376 68 W HA 0.270 4.930 4.660 -0.000 0.000 0.322 68 W C -0.187 176.257 176.519 -0.126 0.000 1.160 68 W CA -0.216 57.033 57.345 -0.159 0.000 1.218 68 W CB 0.342 29.642 29.460 -0.267 0.000 1.205 68 W HN 0.738 nan 8.180 nan 0.000 0.559 69 H N 0.000 118.753 119.070 -0.529 0.000 0.000 69 H HA 0.000 4.556 4.556 -0.001 0.000 0.000 69 H CA 0.000 55.727 56.048 -0.535 0.000 0.000 69 H CB 0.000 29.509 29.762 -0.422 0.000 0.000 69 H HN 0.000 nan 8.280 nan 0.000 0.000