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 2hgr_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 0.000 177.592 177.584 0.013 0.000 1.274 2 A CA 0.000 52.044 52.037 0.012 0.000 0.836 2 A CB 0.000 19.006 19.000 0.009 0.000 0.831 3 R N 1.171 121.681 120.500 0.017 0.000 3.039 3 R HA 0.317 4.657 4.340 -0.000 0.000 0.336 3 R C 1.090 177.403 176.300 0.021 0.000 1.258 3 R CA -0.163 55.947 56.100 0.017 0.000 1.125 3 R CB -0.973 29.338 30.300 0.017 0.000 1.427 3 R HN 0.673 nan 8.270 nan 0.000 0.588 4 K N 0.600 121.012 120.400 0.021 0.000 2.023 4 K HA -0.313 4.007 4.320 -0.000 0.000 0.227 4 K C 1.436 178.050 176.600 0.023 0.000 1.054 4 K CA 2.584 58.885 56.287 0.023 0.000 0.977 4 K CB -0.266 32.245 32.500 0.018 0.000 0.733 4 K HN 0.365 nan 8.250 nan 0.000 0.451 5 A N 0.477 123.306 122.820 0.014 0.000 2.171 5 A HA -0.190 4.130 4.320 -0.000 0.000 0.223 5 A C 1.830 179.419 177.584 0.007 0.000 1.166 5 A CA 1.797 53.839 52.037 0.009 0.000 0.668 5 A CB -0.538 18.462 19.000 0.001 0.000 0.807 5 A HN 0.436 nan 8.150 nan 0.000 0.475 6 L N -0.613 120.618 121.223 0.013 0.000 2.693 6 L HA 0.267 4.607 4.340 -0.000 0.000 0.235 6 L C -0.190 176.720 176.870 0.066 0.000 1.127 6 L CA -0.357 54.486 54.840 0.005 0.000 0.914 6 L CB 0.034 42.078 42.059 -0.027 0.000 1.193 6 L HN 0.300 nan 8.230 nan 0.000 0.502 7 I N 1.074 121.696 120.570 0.086 0.000 2.406 7 I HA 0.011 4.181 4.170 -0.000 0.000 0.293 7 I C 0.769 176.959 176.117 0.121 0.000 1.101 7 I CA 0.498 61.876 61.300 0.130 0.000 1.334 7 I CB 0.169 38.221 38.000 0.086 0.000 1.421 7 I HN 0.326 nan 8.210 nan 0.000 0.513 8 E N 4.153 124.471 120.200 0.196 0.000 2.673 8 E HA -0.016 4.334 4.350 -0.000 0.000 0.215 8 E C 1.489 178.222 176.600 0.222 0.000 0.935 8 E CA -0.529 55.967 56.400 0.160 0.000 1.341 8 E CB -0.039 29.724 29.700 0.105 0.000 1.277 8 E HN 0.450 nan 8.360 nan 0.000 0.667 9 K N 2.443 123.058 120.400 0.358 0.000 2.091 9 K HA -0.274 4.046 4.320 -0.000 0.000 0.225 9 K C 1.463 178.103 176.600 0.066 0.000 1.028 9 K CA 2.651 59.017 56.287 0.131 0.000 0.965 9 K CB -0.535 31.803 32.500 -0.270 0.000 0.786 9 K HN 0.251 nan 8.250 nan 0.000 0.459 10 A N 0.598 123.438 122.820 0.033 0.000 2.370 10 A HA 0.049 4.369 4.320 -0.000 0.000 0.238 10 A C 1.414 179.019 177.584 0.035 0.000 1.289 10 A CA 0.040 52.092 52.037 0.025 0.000 0.885 10 A CB -0.031 18.973 19.000 0.006 0.000 0.961 10 A HN 0.317 nan 8.150 nan 0.000 0.499 11 K N 0.725 121.156 120.400 0.051 0.000 2.500 11 K HA 0.029 4.349 4.320 -0.000 0.000 0.206 11 K C 0.610 177.234 176.600 0.040 0.000 1.034 11 K CA -0.271 56.039 56.287 0.039 0.000 1.179 11 K CB -0.306 32.219 32.500 0.041 0.000 0.884 11 K HN 0.297 nan 8.250 nan 0.000 0.493 12 R N -0.308 120.221 120.500 0.048 0.000 2.589 12 R HA -0.245 4.095 4.340 -0.000 0.000 0.146 12 R C 0.513 176.838 176.300 0.042 0.000 0.641 12 R CA 2.312 58.442 56.100 0.051 0.000 0.238 12 R CB -2.590 27.732 30.300 0.036 0.000 0.605 12 R HN 0.416 nan 8.270 nan 0.000 0.237 13 T N 1.491 116.056 114.554 0.019 0.000 3.351 13 T HA -0.150 4.200 4.350 -0.000 0.000 0.394 13 T C -1.411 173.290 174.700 0.001 0.000 0.769 13 T CA 0.885 62.983 62.100 -0.002 0.000 2.018 13 T CB -0.500 68.365 68.868 -0.005 0.000 1.710 13 T HN 0.428 nan 8.240 nan 0.000 0.614 14 P HA -0.220 nan 4.420 nan 0.000 0.219 14 P C 0.706 178.018 177.300 0.021 0.000 1.149 14 P CA 1.377 64.504 63.100 0.046 0.000 0.835 14 P CB -0.096 31.640 31.700 0.060 0.000 0.778 15 K N -0.806 119.549 120.400 -0.076 0.000 3.333 15 K HA -0.195 4.125 4.320 -0.000 0.000 0.267 15 K C -1.025 175.398 176.600 -0.295 0.000 0.863 15 K CA 0.265 56.403 56.287 -0.249 0.000 0.646 15 K CB -2.161 30.234 32.500 -0.174 0.000 1.499 15 K HN 0.281 nan 8.250 nan 0.000 0.461 16 F N -0.930 119.030 119.950 0.016 0.000 2.167 16 F HA -0.160 4.367 4.527 0.000 0.000 0.530 16 F C 1.140 176.953 175.800 0.022 0.000 1.299 16 F CA -0.037 57.973 58.000 0.016 0.000 1.696 16 F CB -0.820 38.188 39.000 0.013 0.000 2.717 16 F HN 0.241 nan 8.300 nan 0.000 0.723 17 K N -0.343 120.186 120.400 0.214 0.000 2.195 17 K HA -0.317 4.003 4.320 -0.000 0.000 0.216 17 K C 1.206 177.882 176.600 0.127 0.000 1.039 17 K CA 2.383 58.749 56.287 0.132 0.000 0.940 17 K CB -0.991 31.572 32.500 0.106 0.000 0.778 17 K HN 0.727 nan 8.250 nan 0.000 0.475 18 V N -0.922 119.077 119.914 0.141 0.000 3.253 18 V HA -0.027 4.093 4.120 -0.000 0.000 0.273 18 V C 1.272 177.435 176.094 0.115 0.000 1.221 18 V CA 1.072 63.438 62.300 0.109 0.000 1.249 18 V CB -1.123 30.746 31.823 0.076 0.000 1.011 18 V HN 0.371 nan 8.190 nan 0.000 0.486 19 R N -0.024 120.548 120.500 0.120 0.000 2.840 19 R HA 0.476 4.816 4.340 -0.000 0.000 0.173 19 R C 1.158 177.539 176.300 0.135 0.000 0.791 19 R CA 0.454 56.617 56.100 0.105 0.000 1.069 19 R CB 0.257 30.611 30.300 0.090 0.000 1.537 19 R HN 0.524 nan 8.270 nan 0.000 0.609 20 A N 2.209 125.115 122.820 0.144 0.000 2.531 20 A HA 0.234 4.554 4.320 -0.000 0.000 0.236 20 A C -0.424 177.319 177.584 0.265 0.000 1.062 20 A CA 0.355 52.512 52.037 0.201 0.000 0.760 20 A CB -0.192 18.880 19.000 0.120 0.000 0.995 20 A HN 0.319 nan 8.150 nan 0.000 0.501 21 Y N -0.350 119.968 120.300 0.029 0.000 2.662 21 Y HA 0.765 5.315 4.550 0.000 0.000 0.335 21 Y C 0.222 176.140 175.900 0.031 0.000 1.066 21 Y CA -1.243 56.874 58.100 0.028 0.000 1.116 21 Y CB -0.099 38.374 38.460 0.023 0.000 1.308 21 Y HN 0.556 nan 8.280 nan 0.000 0.502 22 T N 2.924 117.392 114.554 -0.144 0.000 2.813 22 T HA 0.588 4.938 4.350 -0.000 0.000 0.297 22 T C -0.397 174.107 174.700 -0.328 0.000 1.036 22 T CA -0.524 61.466 62.100 -0.183 0.000 1.044 22 T CB 0.379 69.232 68.868 -0.025 0.000 0.993 22 T HN 0.530 nan 8.240 nan 0.000 0.535 23 R N -0.478 119.902 120.500 -0.200 0.000 2.687 23 R HA 0.227 4.567 4.340 -0.000 0.000 0.265 23 R C -1.278 174.999 176.300 -0.038 0.000 1.048 23 R CA -0.778 55.232 56.100 -0.150 0.000 0.884 23 R CB 0.973 31.108 30.300 -0.276 0.000 1.258 23 R HN 0.851 nan 8.270 nan 0.000 0.469 24 c N 3.352 121.948 118.600 -0.006 0.000 2.311 24 c HA 0.179 4.749 4.570 -0.000 0.000 0.357 24 c C 2.146 176.259 174.090 0.037 0.000 1.086 24 c CA -0.412 55.937 56.329 0.033 0.000 1.486 24 c CB -1.268 41.255 42.510 0.021 0.000 1.974 24 c HN 0.621 nan 8.230 nan 0.000 0.508 25 V N 5.935 125.878 119.914 0.049 0.000 2.636 25 V HA -0.149 3.971 4.120 -0.000 0.000 0.258 25 V C 2.333 178.455 176.094 0.047 0.000 1.092 25 V CA 1.976 64.301 62.300 0.041 0.000 1.110 25 V CB -0.792 31.064 31.823 0.055 0.000 0.685 25 V HN 0.909 nan 8.190 nan 0.000 0.481 26 R N -0.272 120.263 120.500 0.058 0.000 1.654 26 R HA 0.045 4.385 4.340 -0.000 0.000 0.124 26 R C 2.055 178.377 176.300 0.038 0.000 1.833 26 R CA 1.188 57.319 56.100 0.051 0.000 1.809 26 R CB -0.991 29.346 30.300 0.062 0.000 1.113 26 R HN 0.593 nan 8.270 nan 0.000 0.531 27 c N 0.974 119.595 118.600 0.033 0.000 2.484 27 c HA 0.242 4.812 4.570 -0.000 0.000 0.305 27 c C 1.516 175.621 174.090 0.024 0.000 1.506 27 c CA -0.340 56.004 56.329 0.024 0.000 1.627 27 c CB -1.889 40.630 42.510 0.016 0.000 1.530 27 c HN 0.872 nan 8.230 nan 0.000 0.609 28 G N 0.834 109.652 108.800 0.030 0.000 4.951 28 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.295 28 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.295 28 G C 0.229 175.151 174.900 0.036 0.000 1.540 28 G CA -0.009 45.112 45.100 0.036 0.000 1.044 28 G HN 0.779 nan 8.290 nan 0.000 0.731 29 R N 0.779 121.298 120.500 0.032 0.000 3.868 29 R HA 0.047 4.387 4.340 -0.000 0.000 0.119 29 R C 0.770 177.089 176.300 0.031 0.000 0.538 29 R CA 0.665 56.781 56.100 0.028 0.000 0.781 29 R CB -0.471 29.830 30.300 0.002 0.000 1.123 29 R HN 1.600 nan 8.270 nan 0.000 0.240 30 A N 3.517 126.381 122.820 0.074 0.000 2.842 30 A HA 0.141 4.461 4.320 -0.000 0.000 0.298 30 A C 1.031 178.659 177.584 0.074 0.000 1.293 30 A CA -0.416 51.686 52.037 0.108 0.000 0.959 30 A CB 0.117 19.315 19.000 0.329 0.000 1.119 30 A HN 0.695 nan 8.150 nan 0.000 0.564 31 R N 0.818 121.325 120.500 0.012 0.000 1.741 31 R HA 0.185 4.525 4.340 -0.000 0.000 0.135 31 R C 0.794 177.066 176.300 -0.047 0.000 2.034 31 R CA 1.021 57.116 56.100 -0.008 0.000 1.732 31 R CB -0.336 29.951 30.300 -0.021 0.000 1.201 31 R HN 0.341 nan 8.270 nan 0.000 0.485 32 S N 1.661 117.303 115.700 -0.096 0.000 2.414 32 S HA 0.392 4.862 4.470 -0.000 0.000 0.290 32 S C -0.347 174.083 174.600 -0.284 0.000 1.160 32 S CA -0.620 57.480 58.200 -0.167 0.000 1.069 32 S CB 0.250 63.340 63.200 -0.183 0.000 1.012 32 S HN 0.318 nan 8.310 nan 0.000 0.510 33 V N 2.066 121.841 119.914 -0.232 0.000 2.488 33 V HA 0.623 4.743 4.120 -0.000 0.000 0.293 33 V C -0.579 175.469 176.094 -0.076 0.000 1.027 33 V CA -1.138 61.031 62.300 -0.218 0.000 0.862 33 V CB -0.549 31.226 31.823 -0.080 0.000 1.008 33 V HN 0.775 nan 8.190 nan 0.000 0.428 34 Y N 3.808 124.141 120.300 0.054 0.000 2.771 34 Y HA 0.760 5.310 4.550 -0.000 0.000 0.389 34 Y C 1.413 177.373 175.900 0.101 0.000 1.289 34 Y CA -1.668 56.482 58.100 0.083 0.000 1.485 34 Y CB 0.044 38.573 38.460 0.115 0.000 1.596 34 Y HN 0.419 nan 8.280 nan 0.000 0.721 35 R N -1.911 118.802 120.500 0.356 0.000 2.197 35 R HA 0.108 4.448 4.340 -0.000 0.000 0.188 35 R C 1.887 178.300 176.300 0.189 0.000 1.015 35 R CA 0.181 56.403 56.100 0.202 0.000 1.132 35 R CB -0.540 29.832 30.300 0.120 0.000 1.134 35 R HN 0.395 nan 8.270 nan 0.000 0.560 36 F N 1.807 121.735 119.950 -0.036 0.000 2.067 36 F HA -0.298 4.229 4.527 -0.000 0.000 0.295 36 F C 1.544 177.234 175.800 -0.184 0.000 1.142 36 F CA 1.784 59.708 58.000 -0.127 0.000 1.230 36 F CB -0.550 38.413 39.000 -0.060 0.000 0.941 36 F HN -0.067 nan 8.300 nan 0.000 0.518 37 F N -0.884 119.076 119.950 0.016 0.000 2.678 37 F HA 0.345 4.872 4.527 -0.000 0.000 0.291 37 F C 1.580 177.409 175.800 0.048 0.000 1.123 37 F CA 0.219 58.191 58.000 -0.047 0.000 1.395 37 F CB -0.673 38.192 39.000 -0.224 0.000 1.121 37 F HN 0.145 nan 8.300 nan 0.000 0.592 38 G N 2.845 111.850 108.800 0.342 0.000 2.387 38 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.270 38 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.270 38 G C -0.802 174.289 174.900 0.320 0.000 0.957 38 G CA 0.164 45.478 45.100 0.356 0.000 1.352 38 G HN 0.331 nan 8.290 nan 0.000 0.457 39 L N -0.329 121.165 121.223 0.452 0.000 2.656 39 L HA 0.598 4.938 4.340 -0.000 0.000 0.252 39 L C 0.604 177.526 176.870 0.087 0.000 1.129 39 L CA -1.501 53.481 54.840 0.237 0.000 0.962 39 L CB 0.807 42.993 42.059 0.212 0.000 1.565 39 L HN 0.368 nan 8.230 nan 0.000 0.389 40 c N 0.162 118.778 118.600 0.026 0.000 2.463 40 c HA 0.303 4.873 4.570 -0.000 0.000 0.380 40 c C 1.803 175.872 174.090 -0.035 0.000 1.264 40 c CA -0.582 55.718 56.329 -0.049 0.000 2.161 40 c CB 0.540 43.037 42.510 -0.021 0.000 2.515 40 c HN 0.915 nan 8.230 nan 0.000 0.565 41 R N 1.950 122.394 120.500 -0.094 0.000 2.226 41 R HA -0.189 4.151 4.340 -0.000 0.000 0.246 41 R C 1.388 177.682 176.300 -0.010 0.000 1.161 41 R CA 2.396 58.479 56.100 -0.028 0.000 0.997 41 R CB -0.615 29.655 30.300 -0.050 0.000 0.870 41 R HN 0.901 nan 8.270 nan 0.000 0.465 42 I N -0.996 119.565 120.570 -0.015 0.000 2.385 42 I HA -0.062 4.108 4.170 -0.000 0.000 0.244 42 I C 2.272 178.391 176.117 0.003 0.000 1.089 42 I CA 0.479 61.775 61.300 -0.006 0.000 1.410 42 I CB -0.787 37.206 38.000 -0.012 0.000 1.117 42 I HN 0.145 nan 8.210 nan 0.000 0.429 43 c N 1.695 120.301 118.600 0.010 0.000 2.385 43 c HA -0.170 4.400 4.570 -0.000 0.000 0.275 43 c C 2.662 176.763 174.090 0.019 0.000 1.207 43 c CA 0.789 57.131 56.329 0.021 0.000 1.760 43 c CB -1.803 40.728 42.510 0.035 0.000 2.051 43 c HN 0.702 nan 8.230 nan 0.000 0.467 44 L N 2.443 123.670 121.223 0.007 0.000 1.910 44 L HA -0.215 4.125 4.340 -0.000 0.000 0.221 44 L C 3.180 179.999 176.870 -0.085 0.000 1.084 44 L CA 2.429 57.230 54.840 -0.064 0.000 0.779 44 L CB -0.631 41.360 42.059 -0.114 0.000 0.888 44 L HN 0.404 nan 8.230 nan 0.000 0.432 45 R N -0.345 120.106 120.500 -0.083 0.000 2.178 45 R HA -0.274 4.066 4.340 -0.000 0.000 0.257 45 R C 1.830 178.193 176.300 0.105 0.000 1.163 45 R CA 2.298 58.382 56.100 -0.027 0.000 0.981 45 R CB -1.174 29.138 30.300 0.020 0.000 0.878 45 R HN 0.597 nan 8.270 nan 0.000 0.454 46 E N 1.077 121.331 120.200 0.089 0.000 2.006 46 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 46 E C 2.230 178.892 176.600 0.102 0.000 0.993 46 E CA 1.455 57.920 56.400 0.109 0.000 0.808 46 E CB -0.176 29.543 29.700 0.031 0.000 0.764 46 E HN 0.320 nan 8.360 nan 0.000 0.449 47 L N 0.818 122.073 121.223 0.054 0.000 2.189 47 L HA -0.244 4.096 4.340 -0.000 0.000 0.214 47 L C 2.558 179.458 176.870 0.050 0.000 1.097 47 L CA 0.845 55.716 54.840 0.052 0.000 0.764 47 L CB -0.701 41.387 42.059 0.047 0.000 0.900 47 L HN 0.184 nan 8.230 nan 0.000 0.436 48 A N -0.554 122.281 122.820 0.024 0.000 1.841 48 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 48 A C 2.106 179.673 177.584 -0.029 0.000 1.199 48 A CA 1.609 53.631 52.037 -0.024 0.000 0.621 48 A CB -0.994 17.944 19.000 -0.104 0.000 0.835 48 A HN 0.406 nan 8.150 nan 0.000 0.445 49 H N 0.180 119.240 119.070 -0.018 0.000 2.325 49 H HA -0.183 4.373 4.556 0.000 0.000 0.293 49 H C 2.090 177.416 175.328 -0.003 0.000 1.106 49 H CA 2.085 58.127 56.048 -0.011 0.000 1.247 49 H CB -0.194 29.560 29.762 -0.014 0.000 1.359 49 H HN 0.475 nan 8.280 nan 0.000 0.488 50 K N -0.730 119.743 120.400 0.122 0.000 2.032 50 K HA -0.204 4.116 4.320 -0.000 0.000 0.218 50 K C 1.866 178.491 176.600 0.042 0.000 1.054 50 K CA 1.668 57.996 56.287 0.069 0.000 0.941 50 K CB -0.304 32.228 32.500 0.053 0.000 0.720 50 K HN 0.583 nan 8.250 nan 0.000 0.449 51 G N 0.025 108.842 108.800 0.029 0.000 2.278 51 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.210 51 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.210 51 G C 0.317 175.230 174.900 0.021 0.000 1.000 51 G CA 0.162 45.271 45.100 0.015 0.000 0.635 51 G HN 0.346 nan 8.290 nan 0.000 0.495 52 Q N 0.505 120.321 119.800 0.027 0.000 2.336 52 Q HA 0.486 4.826 4.340 -0.000 0.000 0.231 52 Q C 0.122 176.142 176.000 0.033 0.000 0.900 52 Q CA 0.398 56.217 55.803 0.027 0.000 0.966 52 Q CB -0.195 28.559 28.738 0.026 0.000 1.219 52 Q HN 0.536 nan 8.270 nan 0.000 0.412 53 L N 2.067 123.312 121.223 0.038 0.000 2.462 53 L HA 0.382 4.722 4.340 -0.000 0.000 0.255 53 L C -2.164 174.727 176.870 0.035 0.000 1.076 53 L CA -2.175 52.697 54.840 0.052 0.000 0.920 53 L CB 0.752 42.872 42.059 0.102 0.000 1.214 53 L HN 0.055 nan 8.230 nan 0.000 0.472 54 P HA -0.218 nan 4.420 nan 0.000 0.268 54 P C 1.122 178.433 177.300 0.019 0.000 1.140 54 P CA 1.680 64.787 63.100 0.013 0.000 0.751 54 P CB 0.631 32.334 31.700 0.005 0.000 0.740 55 G N 2.529 111.340 108.800 0.020 0.000 4.293 55 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.222 55 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.222 55 G C 0.362 175.281 174.900 0.031 0.000 1.452 55 G CA 1.003 46.119 45.100 0.025 0.000 1.312 55 G HN 0.953 nan 8.290 nan 0.000 0.709 56 V N 0.551 120.490 119.914 0.042 0.000 2.795 56 V HA 0.297 4.417 4.120 -0.000 0.000 0.298 56 V C 0.639 176.742 176.094 0.015 0.000 1.107 56 V CA 1.429 63.755 62.300 0.044 0.000 1.270 56 V CB -0.148 31.719 31.823 0.073 0.000 0.831 56 V HN 0.944 nan 8.190 nan 0.000 0.473 57 R N 3.971 124.480 120.500 0.015 0.000 2.803 57 R HA 0.423 4.763 4.340 -0.000 0.000 0.276 57 R C -0.117 176.181 176.300 -0.004 0.000 0.978 57 R CA -1.100 55.000 56.100 0.001 0.000 0.939 57 R CB 1.391 31.700 30.300 0.016 0.000 1.179 57 R HN 0.774 nan 8.270 nan 0.000 0.472 58 K N 2.142 122.524 120.400 -0.029 0.000 2.447 58 K HA 0.061 4.381 4.320 -0.000 0.000 0.281 58 K C -0.282 176.335 176.600 0.028 0.000 1.031 58 K CA 0.345 56.612 56.287 -0.034 0.000 1.019 58 K CB 0.806 33.269 32.500 -0.062 0.000 0.918 58 K HN 0.710 nan 8.250 nan 0.000 0.476 59 A N 2.714 125.575 122.820 0.067 0.000 2.387 59 A HA 0.261 4.581 4.320 -0.000 0.000 0.251 59 A C -0.329 177.320 177.584 0.109 0.000 1.113 59 A CA 0.150 52.298 52.037 0.184 0.000 0.794 59 A CB 0.414 19.625 19.000 0.352 0.000 1.069 59 A HN 0.645 nan 8.150 nan 0.000 0.506 60 S N -0.902 114.938 115.700 0.233 0.000 2.551 60 S HA 0.465 4.935 4.470 -0.000 0.000 0.325 60 S C -1.327 173.455 174.600 0.303 0.000 0.963 60 S CA 0.038 58.291 58.200 0.090 0.000 0.876 60 S CB 0.010 63.247 63.200 0.063 0.000 1.132 60 S HN 1.719 nan 8.310 nan 0.000 0.458 61 W N 0.000 121.301 121.300 0.002 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 0.003 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