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 2hgi_1_Q DATA FIRST_RESID 2 DATA SEQUENCE ARKALIEKAK RTPKFKVRAY TRcVRcGRAR SVYRFFGLcR IcLRELAHKG DATA SEQUENCE QLPGVRKASW 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.594 177.584 0.017 0.000 1.274 2 A CA 0.000 52.047 52.037 0.017 0.000 0.836 2 A CB 0.000 19.008 19.000 0.013 0.000 0.831 3 R N 1.105 121.618 120.500 0.021 0.000 4.518 3 R HA 0.346 4.686 4.340 -0.000 0.000 0.243 3 R C 1.006 177.320 176.300 0.023 0.000 1.720 3 R CA 0.066 56.177 56.100 0.019 0.000 1.526 3 R CB -1.100 29.211 30.300 0.019 0.000 1.425 3 R HN 0.574 nan 8.270 nan 0.000 0.787 4 K N 1.101 121.513 120.400 0.021 0.000 2.031 4 K HA -0.329 3.991 4.320 -0.000 0.000 0.228 4 K C 1.492 178.106 176.600 0.024 0.000 1.050 4 K CA 2.722 59.022 56.287 0.022 0.000 0.980 4 K CB -0.348 32.162 32.500 0.017 0.000 0.738 4 K HN 0.495 nan 8.250 nan 0.000 0.451 5 A N 0.415 123.245 122.820 0.016 0.000 2.171 5 A HA -0.181 4.139 4.320 -0.000 0.000 0.223 5 A C 1.640 179.235 177.584 0.018 0.000 1.166 5 A CA 1.705 53.751 52.037 0.014 0.000 0.668 5 A CB -0.611 18.393 19.000 0.006 0.000 0.807 5 A HN 0.410 nan 8.150 nan 0.000 0.475 6 L N -0.476 120.762 121.223 0.025 0.000 2.791 6 L HA 0.292 4.632 4.340 -0.000 0.000 0.239 6 L C -0.154 176.770 176.870 0.091 0.000 1.203 6 L CA -0.238 54.623 54.840 0.035 0.000 1.002 6 L CB 0.019 42.083 42.059 0.008 0.000 1.295 6 L HN 0.280 nan 8.230 nan 0.000 0.504 7 I N 1.363 121.981 120.570 0.081 0.000 2.204 7 I HA -0.008 4.162 4.170 -0.000 0.000 0.291 7 I C 1.101 177.277 176.117 0.097 0.000 1.153 7 I CA 0.358 61.717 61.300 0.097 0.000 1.546 7 I CB 0.009 38.045 38.000 0.061 0.000 1.490 7 I HN 0.382 nan 8.210 nan 0.000 0.697 8 E N 2.961 123.250 120.200 0.149 0.000 2.572 8 E HA 0.001 4.351 4.350 -0.000 0.000 0.220 8 E C 1.791 178.494 176.600 0.173 0.000 0.945 8 E CA -0.446 56.031 56.400 0.128 0.000 1.070 8 E CB 0.120 29.879 29.700 0.097 0.000 1.090 8 E HN 0.267 nan 8.360 nan 0.000 0.506 9 K N 2.391 122.958 120.400 0.278 0.000 2.127 9 K HA -0.290 4.030 4.320 -0.000 0.000 0.222 9 K C 1.608 178.230 176.600 0.037 0.000 1.034 9 K CA 2.589 58.946 56.287 0.116 0.000 0.955 9 K CB -0.617 31.725 32.500 -0.263 0.000 0.786 9 K HN 0.259 nan 8.250 nan 0.000 0.465 10 A N 0.443 123.272 122.820 0.015 0.000 2.251 10 A HA 0.023 4.343 4.320 -0.000 0.000 0.209 10 A C 1.863 179.463 177.584 0.027 0.000 1.187 10 A CA 0.617 52.660 52.037 0.010 0.000 0.823 10 A CB -0.169 18.829 19.000 -0.003 0.000 0.846 10 A HN 0.437 nan 8.150 nan 0.000 0.486 11 K N -0.108 120.318 120.400 0.042 0.000 2.459 11 K HA -0.092 4.228 4.320 -0.000 0.000 0.193 11 K C 0.780 177.401 176.600 0.035 0.000 1.030 11 K CA 0.261 56.568 56.287 0.034 0.000 1.026 11 K CB -0.049 32.472 32.500 0.035 0.000 0.809 11 K HN 0.284 nan 8.250 nan 0.000 0.504 12 R N -1.260 119.269 120.500 0.050 0.000 1.871 12 R HA -0.217 4.123 4.340 -0.000 0.000 0.093 12 R C 0.451 176.778 176.300 0.044 0.000 0.930 12 R CA 2.228 58.360 56.100 0.054 0.000 1.081 12 R CB -2.890 27.433 30.300 0.039 0.000 0.615 12 R HN 0.375 nan 8.270 nan 0.000 0.429 13 T N 1.968 116.536 114.554 0.024 0.000 3.183 13 T HA -0.168 4.182 4.350 -0.000 0.000 0.399 13 T C -1.173 173.530 174.700 0.004 0.000 0.771 13 T CA 0.872 62.974 62.100 0.004 0.000 2.371 13 T CB -0.539 68.329 68.868 0.001 0.000 1.595 13 T HN 0.420 nan 8.240 nan 0.000 0.553 14 P HA -0.291 nan 4.420 nan 0.000 0.226 14 P C 0.828 178.135 177.300 0.011 0.000 1.154 14 P CA 1.894 65.016 63.100 0.037 0.000 0.918 14 P CB -0.094 31.631 31.700 0.042 0.000 0.790 15 K N -1.651 118.696 120.400 -0.088 0.000 2.938 15 K HA -0.199 4.121 4.320 -0.000 0.000 0.250 15 K C -0.980 175.422 176.600 -0.330 0.000 0.939 15 K CA 0.497 56.631 56.287 -0.255 0.000 0.694 15 K CB -1.885 30.521 32.500 -0.157 0.000 1.267 15 K HN 0.348 nan 8.250 nan 0.000 0.483 16 F N -1.191 118.767 119.950 0.014 0.000 2.166 16 F HA -0.141 4.386 4.527 -0.000 0.000 0.531 16 F C 1.050 176.861 175.800 0.018 0.000 1.300 16 F CA -0.186 57.822 58.000 0.013 0.000 1.700 16 F CB -0.742 38.264 39.000 0.011 0.000 2.724 16 F HN 0.080 nan 8.300 nan 0.000 0.722 17 K N 0.207 120.734 120.400 0.211 0.000 2.127 17 K HA -0.360 3.960 4.320 -0.000 0.000 0.222 17 K C 1.674 178.347 176.600 0.122 0.000 1.034 17 K CA 2.723 59.087 56.287 0.128 0.000 0.955 17 K CB -1.173 31.389 32.500 0.102 0.000 0.786 17 K HN 0.738 nan 8.250 nan 0.000 0.465 18 V N -0.525 119.464 119.914 0.124 0.000 2.402 18 V HA -0.372 3.748 4.120 -0.000 0.000 0.264 18 V C 2.182 178.333 176.094 0.095 0.000 1.112 18 V CA 2.426 64.780 62.300 0.090 0.000 1.110 18 V CB -0.783 31.077 31.823 0.062 0.000 0.689 18 V HN 0.400 nan 8.190 nan 0.000 0.459 19 R N 0.950 121.519 120.500 0.115 0.000 2.112 19 R HA 0.420 4.760 4.340 -0.000 0.000 0.216 19 R C 1.436 177.810 176.300 0.123 0.000 1.080 19 R CA 0.680 56.837 56.100 0.096 0.000 0.996 19 R CB -0.265 30.086 30.300 0.085 0.000 0.902 19 R HN 0.652 nan 8.270 nan 0.000 0.449 20 A N 1.748 124.647 122.820 0.132 0.000 2.520 20 A HA 0.140 4.460 4.320 -0.000 0.000 0.235 20 A C -0.406 177.319 177.584 0.236 0.000 1.065 20 A CA 0.198 52.340 52.037 0.175 0.000 0.764 20 A CB -0.092 18.972 19.000 0.107 0.000 1.002 20 A HN 0.331 nan 8.150 nan 0.000 0.502 21 Y N -0.329 119.982 120.300 0.018 0.000 2.576 21 Y HA 0.718 5.268 4.550 -0.000 0.000 0.346 21 Y C 0.367 176.274 175.900 0.011 0.000 1.018 21 Y CA -0.865 57.242 58.100 0.013 0.000 1.050 21 Y CB -0.015 38.450 38.460 0.008 0.000 1.280 21 Y HN 0.644 nan 8.280 nan 0.000 0.474 22 T N 2.496 116.998 114.554 -0.086 0.000 2.652 22 T HA 0.483 4.833 4.350 -0.000 0.000 0.345 22 T C -0.376 174.109 174.700 -0.359 0.000 1.051 22 T CA -0.316 61.681 62.100 -0.171 0.000 1.021 22 T CB 0.103 68.936 68.868 -0.059 0.000 1.141 22 T HN 0.630 nan 8.240 nan 0.000 0.518 23 R N -1.434 118.935 120.500 -0.218 0.000 3.231 23 R HA 0.147 4.487 4.340 -0.000 0.000 0.279 23 R C -1.509 174.738 176.300 -0.088 0.000 0.990 23 R CA -0.791 55.196 56.100 -0.189 0.000 0.879 23 R CB 0.298 30.403 30.300 -0.324 0.000 1.289 23 R HN 0.845 nan 8.270 nan 0.000 0.529 24 c N 2.858 121.432 118.600 -0.042 0.000 2.145 24 c HA 0.258 4.828 4.570 -0.000 0.000 0.374 24 c C 2.241 176.346 174.090 0.025 0.000 1.035 24 c CA -0.388 55.950 56.329 0.015 0.000 1.431 24 c CB -1.368 41.158 42.510 0.027 0.000 1.789 24 c HN 0.577 nan 8.230 nan 0.000 0.483 25 V N 5.107 125.040 119.914 0.031 0.000 2.353 25 V HA -0.251 3.869 4.120 -0.000 0.000 0.260 25 V C 2.523 178.635 176.094 0.030 0.000 1.091 25 V CA 2.434 64.749 62.300 0.024 0.000 1.088 25 V CB -0.627 31.222 31.823 0.042 0.000 0.672 25 V HN 0.916 nan 8.190 nan 0.000 0.455 26 R N -0.609 119.919 120.500 0.047 0.000 1.769 26 R HA 0.030 4.370 4.340 -0.000 0.000 0.141 26 R C 1.959 178.281 176.300 0.038 0.000 1.855 26 R CA 1.100 57.225 56.100 0.042 0.000 1.662 26 R CB -0.778 29.553 30.300 0.053 0.000 1.064 26 R HN 0.620 nan 8.270 nan 0.000 0.499 27 c N 1.312 119.939 118.600 0.044 0.000 2.479 27 c HA 0.279 4.849 4.570 -0.000 0.000 0.337 27 c C 1.489 175.600 174.090 0.035 0.000 1.429 27 c CA -0.513 55.839 56.329 0.038 0.000 1.532 27 c CB -1.954 40.581 42.510 0.041 0.000 1.563 27 c HN 0.879 nan 8.230 nan 0.000 0.604 28 G N 0.962 109.782 108.800 0.033 0.000 5.206 28 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.328 28 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.328 28 G C 0.423 175.343 174.900 0.034 0.000 1.382 28 G CA 0.314 45.435 45.100 0.035 0.000 0.994 28 G HN 0.794 nan 8.290 nan 0.000 0.800 29 R N 0.931 121.451 120.500 0.034 0.000 3.868 29 R HA 0.024 4.364 4.340 -0.000 0.000 0.119 29 R C 1.413 177.725 176.300 0.021 0.000 0.538 29 R CA 0.542 56.659 56.100 0.028 0.000 0.781 29 R CB -0.265 30.043 30.300 0.013 0.000 1.123 29 R HN 1.260 nan 8.270 nan 0.000 0.240 30 A N 3.670 126.527 122.820 0.062 0.000 2.275 30 A HA 0.011 4.331 4.320 -0.000 0.000 0.212 30 A C 1.704 179.310 177.584 0.037 0.000 1.201 30 A CA 0.130 52.221 52.037 0.090 0.000 0.843 30 A CB 0.078 19.265 19.000 0.311 0.000 0.873 30 A HN 0.642 nan 8.150 nan 0.000 0.492 31 R N 1.631 122.129 120.500 -0.003 0.000 2.147 31 R HA -0.013 4.327 4.340 -0.000 0.000 0.209 31 R C 1.103 177.353 176.300 -0.083 0.000 1.129 31 R CA 1.593 57.678 56.100 -0.026 0.000 0.914 31 R CB -0.559 29.728 30.300 -0.022 0.000 0.771 31 R HN 0.396 nan 8.270 nan 0.000 0.474 32 S N 1.243 116.869 115.700 -0.124 0.000 2.437 32 S HA 0.301 4.771 4.470 -0.000 0.000 0.304 32 S C -0.231 174.099 174.600 -0.450 0.000 1.167 32 S CA -0.512 57.549 58.200 -0.233 0.000 1.106 32 S CB 0.271 63.365 63.200 -0.176 0.000 1.099 32 S HN 0.290 nan 8.310 nan 0.000 0.524 33 V N 2.007 121.655 119.914 -0.443 0.000 2.380 33 V HA 0.496 4.616 4.120 -0.000 0.000 0.268 33 V C -0.264 175.603 176.094 -0.377 0.000 1.008 33 V CA -1.168 60.854 62.300 -0.464 0.000 0.823 33 V CB -1.516 30.190 31.823 -0.195 0.000 1.053 33 V HN 0.720 nan 8.190 nan 0.000 0.446 34 Y N 3.453 123.755 120.300 0.004 0.000 2.926 34 Y HA 0.592 5.142 4.550 -0.000 0.000 0.506 34 Y C 1.820 177.751 175.900 0.051 0.000 1.476 34 Y CA -0.250 57.862 58.100 0.020 0.000 2.159 34 Y CB -0.295 38.164 38.460 -0.000 0.000 1.794 34 Y HN 0.406 nan 8.280 nan 0.000 0.668 35 R N -2.731 117.996 120.500 0.379 0.000 3.062 35 R HA 0.064 4.404 4.340 -0.000 0.000 0.161 35 R C 1.849 178.364 176.300 0.358 0.000 0.778 35 R CA 0.244 56.507 56.100 0.271 0.000 1.168 35 R CB -0.687 29.722 30.300 0.181 0.000 1.618 35 R HN 0.365 nan 8.270 nan 0.000 0.566 36 F N 2.080 122.130 119.950 0.167 0.000 2.063 36 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 36 F C 1.395 177.433 175.800 0.396 0.000 1.105 36 F CA 1.668 59.802 58.000 0.223 0.000 1.215 36 F CB -0.462 38.643 39.000 0.176 0.000 0.972 36 F HN -0.017 nan 8.300 nan 0.000 0.483 37 F N -0.934 119.004 119.950 -0.020 0.000 2.553 37 F HA 0.307 4.834 4.527 -0.000 0.000 0.282 37 F C 1.596 177.422 175.800 0.044 0.000 1.089 37 F CA 0.200 58.111 58.000 -0.147 0.000 1.411 37 F CB -0.396 38.401 39.000 -0.337 0.000 1.125 37 F HN 0.030 nan 8.300 nan 0.000 0.610 38 G N 2.884 111.929 108.800 0.408 0.000 2.587 38 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.274 38 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.274 38 G C -0.960 174.107 174.900 0.278 0.000 1.046 38 G CA -0.214 45.062 45.100 0.295 0.000 1.308 38 G HN 0.267 nan 8.290 nan 0.000 0.529 39 L N -0.488 120.983 121.223 0.414 0.000 2.720 39 L HA 0.562 4.902 4.340 -0.000 0.000 0.261 39 L C 0.707 177.685 176.870 0.180 0.000 1.046 39 L CA -1.465 53.560 54.840 0.310 0.000 0.886 39 L CB 1.582 43.846 42.059 0.342 0.000 1.493 39 L HN 0.446 nan 8.230 nan 0.000 0.407 40 c N -0.193 118.476 118.600 0.115 0.000 2.539 40 c HA 0.275 4.845 4.570 -0.000 0.000 0.392 40 c C 1.798 175.974 174.090 0.144 0.000 1.269 40 c CA -0.668 55.691 56.329 0.049 0.000 2.250 40 c CB 0.458 42.994 42.510 0.043 0.000 2.584 40 c HN 0.974 nan 8.230 nan 0.000 0.589 41 R N 1.671 122.250 120.500 0.131 0.000 2.211 41 R HA -0.175 4.165 4.340 -0.000 0.000 0.240 41 R C 1.244 177.617 176.300 0.122 0.000 1.144 41 R CA 2.283 58.495 56.100 0.186 0.000 0.992 41 R CB -0.642 29.732 30.300 0.123 0.000 0.869 41 R HN 0.883 nan 8.270 nan 0.000 0.462 42 I N -0.296 120.332 120.570 0.096 0.000 2.272 42 I HA -0.103 4.067 4.170 -0.000 0.000 0.235 42 I C 2.415 178.586 176.117 0.090 0.000 1.071 42 I CA 0.530 61.880 61.300 0.083 0.000 1.374 42 I CB -1.158 36.877 38.000 0.058 0.000 1.121 42 I HN 0.134 nan 8.210 nan 0.000 0.420 43 c N 1.899 120.550 118.600 0.085 0.000 2.369 43 c HA -0.239 4.331 4.570 -0.000 0.000 0.273 43 c C 2.643 176.793 174.090 0.100 0.000 1.172 43 c CA 0.952 57.330 56.329 0.081 0.000 1.791 43 c CB -1.942 40.617 42.510 0.082 0.000 2.086 43 c HN 0.722 nan 8.230 nan 0.000 0.459 44 L N 2.786 124.090 121.223 0.135 0.000 1.900 44 L HA -0.256 4.084 4.340 -0.000 0.000 0.230 44 L C 3.162 180.102 176.870 0.116 0.000 1.089 44 L CA 2.687 57.621 54.840 0.157 0.000 0.807 44 L CB -0.637 41.507 42.059 0.142 0.000 0.895 44 L HN 0.458 nan 8.230 nan 0.000 0.430 45 R N -0.466 120.082 120.500 0.079 0.000 2.133 45 R HA -0.239 4.101 4.340 -0.000 0.000 0.247 45 R C 1.824 178.202 176.300 0.131 0.000 1.151 45 R CA 2.172 58.304 56.100 0.055 0.000 0.971 45 R CB -1.071 29.269 30.300 0.067 0.000 0.866 45 R HN 0.647 nan 8.270 nan 0.000 0.447 46 E N 1.169 121.468 120.200 0.166 0.000 2.015 46 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 46 E C 2.240 178.923 176.600 0.139 0.000 0.991 46 E CA 1.261 57.778 56.400 0.194 0.000 0.802 46 E CB -0.144 29.622 29.700 0.110 0.000 0.759 46 E HN 0.294 nan 8.360 nan 0.000 0.447 47 L N 0.882 122.155 121.223 0.084 0.000 2.127 47 L HA -0.229 4.111 4.340 -0.000 0.000 0.211 47 L C 2.563 179.456 176.870 0.039 0.000 1.089 47 L CA 0.821 55.691 54.840 0.051 0.000 0.757 47 L CB -0.673 41.401 42.059 0.025 0.000 0.899 47 L HN 0.180 nan 8.230 nan 0.000 0.434 48 A N -0.481 122.361 122.820 0.037 0.000 1.849 48 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 48 A C 2.087 179.659 177.584 -0.020 0.000 1.202 48 A CA 1.737 53.766 52.037 -0.014 0.000 0.629 48 A CB -1.039 17.940 19.000 -0.036 0.000 0.834 48 A HN 0.411 nan 8.150 nan 0.000 0.447 49 H N 0.160 119.236 119.070 0.009 0.000 2.330 49 H HA -0.185 4.371 4.556 -0.000 0.000 0.290 49 H C 2.095 177.422 175.328 -0.001 0.000 1.111 49 H CA 2.086 58.135 56.048 0.003 0.000 1.226 49 H CB -0.236 29.527 29.762 0.002 0.000 1.355 49 H HN 0.526 nan 8.280 nan 0.000 0.485 50 K N -0.848 119.627 120.400 0.126 0.000 1.977 50 K HA -0.167 4.153 4.320 -0.000 0.000 0.218 50 K C 1.789 178.408 176.600 0.032 0.000 1.051 50 K CA 1.646 57.970 56.287 0.062 0.000 0.953 50 K CB -0.167 32.355 32.500 0.038 0.000 0.727 50 K HN 0.540 nan 8.250 nan 0.000 0.445 51 G N -0.082 108.722 108.800 0.008 0.000 2.296 51 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.188 51 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.188 51 G C 0.303 175.185 174.900 -0.029 0.000 1.000 51 G CA 0.022 45.114 45.100 -0.013 0.000 0.672 51 G HN 0.295 nan 8.290 nan 0.000 0.483 52 Q N 0.477 120.260 119.800 -0.028 0.000 2.307 52 Q HA 0.430 4.770 4.340 -0.000 0.000 0.216 52 Q C 0.581 176.539 176.000 -0.070 0.000 0.931 52 Q CA 0.430 56.210 55.803 -0.039 0.000 0.953 52 Q CB -0.133 28.588 28.738 -0.028 0.000 1.006 52 Q HN 0.551 nan 8.270 nan 0.000 0.472 53 L N 1.692 122.859 121.223 -0.093 0.000 2.581 53 L HA 0.380 4.720 4.340 -0.000 0.000 0.241 53 L C -2.207 174.562 176.870 -0.167 0.000 1.265 53 L CA -2.003 52.735 54.840 -0.171 0.000 0.954 53 L CB 0.020 41.956 42.059 -0.205 0.000 1.269 53 L HN -0.033 nan 8.230 nan 0.000 0.475 54 P HA -0.252 nan 4.420 nan 0.000 0.257 54 P C 1.244 178.511 177.300 -0.056 0.000 1.092 54 P CA 1.713 64.766 63.100 -0.077 0.000 0.756 54 P CB 0.350 32.006 31.700 -0.075 0.000 0.669 55 G N 2.362 111.148 108.800 -0.024 0.000 3.209 55 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.228 55 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.228 55 G C 0.291 175.197 174.900 0.010 0.000 1.262 55 G CA 0.645 45.745 45.100 0.001 0.000 1.033 55 G HN 0.743 nan 8.290 nan 0.000 0.574 56 V N 2.122 122.041 119.914 0.007 0.000 2.703 56 V HA 0.200 4.320 4.120 -0.000 0.000 0.300 56 V C 0.884 176.984 176.094 0.009 0.000 1.063 56 V CA 1.544 63.863 62.300 0.032 0.000 1.240 56 V CB 0.055 31.899 31.823 0.035 0.000 0.845 56 V HN 0.836 nan 8.190 nan 0.000 0.476 57 R N 4.435 124.947 120.500 0.021 0.000 2.740 57 R HA 0.418 4.758 4.340 -0.000 0.000 0.282 57 R C -0.016 176.283 176.300 -0.001 0.000 0.969 57 R CA -1.080 55.023 56.100 0.006 0.000 0.918 57 R CB 1.253 31.565 30.300 0.020 0.000 1.175 57 R HN 0.621 nan 8.270 nan 0.000 0.464 58 K N 1.748 122.132 120.400 -0.027 0.000 2.494 58 K HA 0.059 4.379 4.320 -0.000 0.000 0.273 58 K C -1.120 175.477 176.600 -0.004 0.000 0.970 58 K CA 0.446 56.707 56.287 -0.043 0.000 0.963 58 K CB 0.773 33.243 32.500 -0.050 0.000 0.913 58 K HN 0.707 nan 8.250 nan 0.000 0.502 59 A N 2.811 125.626 122.820 -0.009 0.000 2.271 59 A HA 0.467 4.787 4.320 -0.000 0.000 0.317 59 A C -0.338 177.215 177.584 -0.052 0.000 1.245 59 A CA -0.447 51.617 52.037 0.046 0.000 0.857 59 A CB 0.763 19.853 19.000 0.150 0.000 1.175 59 A HN 0.640 nan 8.150 nan 0.000 0.512 60 S N 0.537 116.256 115.700 0.031 0.000 2.766 60 S HA 0.887 5.357 4.470 -0.000 0.000 0.307 60 S C -0.811 173.898 174.600 0.180 0.000 1.121 60 S CA 0.235 58.415 58.200 -0.033 0.000 0.980 60 S CB 1.140 64.346 63.200 0.010 0.000 1.159 60 S HN 1.718 nan 8.310 nan 0.000 0.546 61 W N 0.000 121.303 121.300 0.004 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.347 57.345 0.004 0.000 1.226 61 W CB 0.000 29.462 29.460 0.004 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535