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 1yl4_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 0.000 177.603 177.584 0.031 0.000 1.274 2 A CA 0.000 52.057 52.037 0.033 0.000 0.836 2 A CB 0.000 19.016 19.000 0.027 0.000 0.831 3 R N 1.479 122.002 120.500 0.037 0.000 2.422 3 R HA 0.447 4.787 4.340 0.000 0.000 0.307 3 R C 0.813 177.136 176.300 0.038 0.000 1.004 3 R CA -0.559 55.561 56.100 0.033 0.000 0.882 3 R CB 0.653 30.970 30.300 0.029 0.000 1.164 3 R HN 0.494 nan 8.270 nan 0.000 0.489 4 K N 2.253 122.673 120.400 0.033 0.000 2.049 4 K HA -0.276 4.044 4.320 0.000 0.000 0.219 4 K C 1.516 178.137 176.600 0.036 0.000 1.056 4 K CA 2.403 58.710 56.287 0.033 0.000 0.946 4 K CB -0.180 32.336 32.500 0.025 0.000 0.723 4 K HN 0.711 nan 8.250 nan 0.000 0.453 5 A N 0.373 123.210 122.820 0.028 0.000 2.298 5 A HA -0.150 4.170 4.320 0.000 0.000 0.215 5 A C 1.626 179.227 177.584 0.028 0.000 1.193 5 A CA 1.358 53.410 52.037 0.024 0.000 0.697 5 A CB -0.371 18.639 19.000 0.017 0.000 0.774 5 A HN 0.319 nan 8.150 nan 0.000 0.492 6 L N -1.510 119.739 121.223 0.043 0.000 2.966 6 L HA 0.288 4.628 4.340 0.000 0.000 0.262 6 L C 0.999 177.935 176.870 0.110 0.000 1.165 6 L CA -0.147 54.724 54.840 0.052 0.000 0.978 6 L CB 0.198 42.279 42.059 0.037 0.000 1.337 6 L HN 0.264 nan 8.230 nan 0.000 0.563 7 I N 1.308 121.940 120.570 0.103 0.000 3.330 7 I HA -0.209 3.961 4.170 0.000 0.000 0.298 7 I C 1.834 178.024 176.117 0.121 0.000 1.317 7 I CA 0.810 62.179 61.300 0.115 0.000 1.334 7 I CB -0.437 37.604 38.000 0.068 0.000 1.031 7 I HN 0.451 nan 8.210 nan 0.000 0.547 8 E N 1.577 121.850 120.200 0.123 0.000 2.463 8 E HA -0.242 4.108 4.350 0.000 0.000 0.201 8 E C 1.928 178.630 176.600 0.170 0.000 1.045 8 E CA 0.262 56.726 56.400 0.106 0.000 0.872 8 E CB -0.231 29.506 29.700 0.063 0.000 0.797 8 E HN 0.399 nan 8.360 nan 0.000 0.538 9 K N 1.993 122.576 120.400 0.304 0.000 2.128 9 K HA -0.281 4.039 4.320 0.000 0.000 0.220 9 K C 1.437 178.151 176.600 0.190 0.000 1.049 9 K CA 2.451 58.973 56.287 0.391 0.000 0.948 9 K CB -0.505 32.025 32.500 0.049 0.000 0.742 9 K HN 0.298 nan 8.250 nan 0.000 0.465 10 A N 0.036 122.915 122.820 0.098 0.000 2.465 10 A HA 0.157 4.477 4.320 0.000 0.000 0.255 10 A C 1.590 179.205 177.584 0.051 0.000 1.274 10 A CA -0.087 51.987 52.037 0.062 0.000 0.920 10 A CB 0.078 19.098 19.000 0.033 0.000 1.033 10 A HN 0.349 nan 8.150 nan 0.000 0.516 11 K N -0.351 120.083 120.400 0.056 0.000 2.360 11 K HA -0.149 4.171 4.320 0.000 0.000 0.201 11 K C 0.928 177.544 176.600 0.027 0.000 1.046 11 K CA 0.690 56.998 56.287 0.035 0.000 0.945 11 K CB -0.041 32.479 32.500 0.032 0.000 0.750 11 K HN 0.401 nan 8.250 nan 0.000 0.464 12 R N -1.925 118.598 120.500 0.038 0.000 2.376 12 R HA -0.168 4.172 4.340 0.000 0.000 0.082 12 R C 0.343 176.652 176.300 0.016 0.000 0.917 12 R CA 2.033 58.150 56.100 0.030 0.000 1.718 12 R CB -2.307 28.002 30.300 0.015 0.000 0.497 12 R HN 0.260 nan 8.270 nan 0.000 0.695 13 T N 3.756 118.305 114.554 -0.008 0.000 2.489 13 T HA -0.134 4.216 4.350 0.000 0.000 0.421 13 T C -1.546 173.125 174.700 -0.047 0.000 0.777 13 T CA 0.921 62.997 62.100 -0.040 0.000 3.895 13 T CB -0.423 68.421 68.868 -0.040 0.000 0.616 13 T HN 0.359 nan 8.240 nan 0.000 0.216 14 P HA -0.076 nan 4.420 nan 0.000 0.234 14 P C 0.849 178.110 177.300 -0.066 0.000 1.162 14 P CA 0.729 63.831 63.100 0.002 0.000 0.759 14 P CB 0.008 31.733 31.700 0.043 0.000 0.813 15 K N -1.685 118.582 120.400 -0.221 0.000 3.290 15 K HA -0.208 4.112 4.320 0.000 0.000 0.309 15 K C -0.914 174.890 176.600 -1.326 0.000 1.207 15 K CA 1.089 57.031 56.287 -0.574 0.000 0.939 15 K CB -1.101 31.160 32.500 -0.398 0.000 1.230 15 K HN 0.290 nan 8.250 nan 0.000 0.428 16 F N -0.316 119.639 119.950 0.007 0.000 3.075 16 F HA 0.042 4.569 4.527 0.000 0.000 0.327 16 F C 0.672 176.480 175.800 0.013 0.000 1.038 16 F CA -0.646 57.358 58.000 0.008 0.000 1.285 16 F CB 0.424 39.426 39.000 0.004 0.000 1.570 16 F HN -0.109 nan 8.300 nan 0.000 0.762 17 K N 0.517 120.997 120.400 0.133 0.000 1.989 17 K HA -0.334 3.986 4.320 0.000 0.000 0.230 17 K C 1.511 178.179 176.600 0.115 0.000 0.983 17 K CA 2.743 59.087 56.287 0.095 0.000 1.003 17 K CB -1.375 31.173 32.500 0.080 0.000 0.756 17 K HN 0.608 nan 8.250 nan 0.000 0.465 18 V N -0.922 119.064 119.914 0.119 0.000 3.133 18 V HA -0.238 3.882 4.120 0.000 0.000 0.273 18 V C 2.022 178.178 176.094 0.104 0.000 1.195 18 V CA 2.155 64.516 62.300 0.101 0.000 1.194 18 V CB -1.019 30.850 31.823 0.077 0.000 0.816 18 V HN 0.400 nan 8.190 nan 0.000 0.548 19 R N -0.228 120.346 120.500 0.123 0.000 2.223 19 R HA 0.413 4.753 4.340 0.000 0.000 0.198 19 R C 1.734 178.078 176.300 0.073 0.000 0.984 19 R CA 0.630 56.784 56.100 0.090 0.000 1.018 19 R CB 0.070 30.441 30.300 0.119 0.000 0.945 19 R HN 0.692 nan 8.270 nan 0.000 0.479 20 A N 0.957 123.859 122.820 0.136 0.000 2.662 20 A HA 0.260 4.580 4.320 0.000 0.000 0.234 20 A C -0.504 177.366 177.584 0.478 0.000 1.851 20 A CA 0.430 52.622 52.037 0.260 0.000 0.877 20 A CB -0.009 19.109 19.000 0.197 0.000 1.697 20 A HN 0.316 nan 8.150 nan 0.000 0.700 21 Y N -5.222 115.096 120.300 0.030 0.000 2.705 21 Y HA 0.306 4.856 4.550 0.000 0.000 0.367 21 Y C 0.485 176.404 175.900 0.030 0.000 1.211 21 Y CA -0.898 57.218 58.100 0.028 0.000 1.375 21 Y CB -1.120 37.354 38.460 0.023 0.000 1.404 21 Y HN 0.929 nan 8.280 nan 0.000 0.514 22 T N 0.398 114.862 114.554 -0.149 0.000 2.170 22 T HA -0.093 4.257 4.350 0.000 0.000 0.188 22 T C 0.147 174.650 174.700 -0.329 0.000 1.745 22 T CA 1.562 63.559 62.100 -0.171 0.000 1.259 22 T CB -0.415 68.416 68.868 -0.063 0.000 0.871 22 T HN 0.999 nan 8.240 nan 0.000 0.378 23 R N -0.499 119.847 120.500 -0.257 0.000 0.920 23 R HA -0.124 4.216 4.340 0.000 0.000 0.433 23 R C -0.245 176.003 176.300 -0.087 0.000 1.361 23 R CA 0.157 56.120 56.100 -0.229 0.000 1.010 23 R CB -1.458 28.575 30.300 -0.445 0.000 3.119 23 R HN 0.915 nan 8.270 nan 0.000 0.520 24 c N 3.531 122.116 118.600 -0.025 0.000 2.633 24 c HA 0.145 4.715 4.570 0.000 0.000 0.415 24 c C 2.367 176.464 174.090 0.013 0.000 1.393 24 c CA 0.377 56.722 56.329 0.027 0.000 1.700 24 c CB -0.191 42.346 42.510 0.045 0.000 2.541 24 c HN 0.550 nan 8.230 nan 0.000 0.603 25 V N 6.395 126.328 119.914 0.032 0.000 2.548 25 V HA -0.059 4.061 4.120 0.000 0.000 0.249 25 V C 2.274 178.383 176.094 0.025 0.000 1.055 25 V CA 2.361 64.675 62.300 0.024 0.000 1.065 25 V CB -0.727 31.119 31.823 0.039 0.000 0.681 25 V HN 0.972 nan 8.190 nan 0.000 0.462 26 R N -0.032 120.489 120.500 0.035 0.000 1.855 26 R HA -0.000 4.340 4.340 0.000 0.000 0.168 26 R C 1.925 178.243 176.300 0.030 0.000 1.791 26 R CA 1.094 57.212 56.100 0.031 0.000 1.428 26 R CB -0.781 29.540 30.300 0.035 0.000 1.037 26 R HN 0.558 nan 8.270 nan 0.000 0.483 27 c N 1.929 120.551 118.600 0.037 0.000 2.427 27 c HA 0.344 4.914 4.570 0.000 0.000 0.407 27 c C 1.591 175.702 174.090 0.035 0.000 1.327 27 c CA -0.671 55.679 56.329 0.035 0.000 1.516 27 c CB -1.846 40.687 42.510 0.039 0.000 1.641 27 c HN 0.834 nan 8.230 nan 0.000 0.596 28 G N 1.225 110.043 108.800 0.030 0.000 2.359 28 G HA2 -0.410 3.550 3.960 0.000 0.000 0.311 28 G HA3 -0.410 3.550 3.960 0.000 0.000 0.311 28 G C 0.777 175.694 174.900 0.027 0.000 1.025 28 G CA 1.088 46.203 45.100 0.024 0.000 0.694 28 G HN 0.832 nan 8.290 nan 0.000 0.542 29 R N 0.731 121.252 120.500 0.034 0.000 2.816 29 R HA 0.324 4.664 4.340 0.000 0.000 0.344 29 R C 1.855 178.173 176.300 0.029 0.000 1.065 29 R CA 0.839 56.962 56.100 0.037 0.000 0.995 29 R CB -0.499 29.825 30.300 0.040 0.000 0.984 29 R HN 0.333 nan 8.270 nan 0.000 0.435 30 A N 4.233 127.077 122.820 0.040 0.000 2.076 30 A HA -0.223 4.097 4.320 0.000 0.000 0.220 30 A C 1.871 179.476 177.584 0.036 0.000 1.160 30 A CA 1.330 53.390 52.037 0.038 0.000 0.653 30 A CB -0.342 18.759 19.000 0.168 0.000 0.801 30 A HN 0.710 nan 8.150 nan 0.000 0.455 31 R N 1.533 122.052 120.500 0.031 0.000 2.441 31 R HA -0.120 4.220 4.340 0.000 0.000 0.164 31 R C 1.017 177.297 176.300 -0.032 0.000 0.734 31 R CA 1.956 58.061 56.100 0.009 0.000 1.129 31 R CB -0.779 29.525 30.300 0.006 0.000 0.574 31 R HN 0.477 nan 8.270 nan 0.000 0.555 32 S N 0.676 116.338 115.700 -0.063 0.000 2.464 32 S HA 0.455 4.925 4.470 0.000 0.000 0.313 32 S C -0.596 173.886 174.600 -0.196 0.000 1.078 32 S CA -0.577 57.520 58.200 -0.171 0.000 1.096 32 S CB 0.549 63.627 63.200 -0.203 0.000 1.032 32 S HN 0.352 nan 8.310 nan 0.000 0.498 33 V N 1.636 121.453 119.914 -0.162 0.000 2.357 33 V HA 0.513 4.633 4.120 0.000 0.000 0.281 33 V C 0.018 176.119 176.094 0.013 0.000 1.015 33 V CA -1.133 61.174 62.300 0.011 0.000 0.827 33 V CB -1.148 30.695 31.823 0.034 0.000 1.018 33 V HN 0.657 nan 8.190 nan 0.000 0.432 34 Y N 3.983 124.267 120.300 -0.027 0.000 2.374 34 Y HA 0.139 4.689 4.550 0.000 0.000 0.276 34 Y C 2.137 178.055 175.900 0.031 0.000 0.679 34 Y CA 1.305 59.401 58.100 -0.006 0.000 1.141 34 Y CB -0.432 38.008 38.460 -0.033 0.000 1.048 34 Y HN 0.563 nan 8.280 nan 0.000 0.738 35 R N -3.738 116.953 120.500 0.318 0.000 4.109 35 R HA 0.061 4.401 4.340 0.000 0.000 0.101 35 R C 1.634 178.106 176.300 0.285 0.000 0.690 35 R CA 0.200 56.430 56.100 0.216 0.000 1.473 35 R CB -0.725 29.669 30.300 0.157 0.000 1.608 35 R HN 0.228 nan 8.270 nan 0.000 0.431 36 F N 2.400 122.418 119.950 0.114 0.000 2.239 36 F HA -0.298 4.229 4.527 0.000 0.000 0.305 36 F C 1.821 177.759 175.800 0.230 0.000 1.289 36 F CA 1.762 59.844 58.000 0.138 0.000 1.259 36 F CB -1.054 37.999 39.000 0.089 0.000 0.907 36 F HN -0.017 nan 8.300 nan 0.000 0.579 37 F N 0.168 120.250 119.950 0.221 0.000 2.046 37 F HA 0.007 4.535 4.527 0.000 0.000 0.297 37 F C 1.924 177.750 175.800 0.044 0.000 1.123 37 F CA 0.809 58.807 58.000 -0.004 0.000 1.199 37 F CB -1.058 37.756 39.000 -0.310 0.000 0.972 37 F HN 0.390 nan 8.300 nan 0.000 0.474 38 G N 1.114 110.065 108.800 0.252 0.000 2.580 38 G HA2 -0.139 3.821 3.960 0.000 0.000 0.204 38 G HA3 -0.139 3.821 3.960 0.000 0.000 0.204 38 G C -0.788 174.198 174.900 0.143 0.000 1.107 38 G CA -0.436 44.770 45.100 0.177 0.000 0.881 38 G HN 0.244 nan 8.290 nan 0.000 0.497 39 L N -1.043 120.268 121.223 0.146 0.000 2.359 39 L HA 0.607 4.947 4.340 0.000 0.000 0.256 39 L C 0.994 177.982 176.870 0.198 0.000 1.026 39 L CA -1.464 53.450 54.840 0.123 0.000 0.828 39 L CB 1.812 43.932 42.059 0.102 0.000 1.406 39 L HN 0.299 nan 8.230 nan 0.000 0.413 40 c N 0.143 118.828 118.600 0.142 0.000 2.676 40 c HA 0.119 4.689 4.570 0.000 0.000 0.416 40 c C 1.949 176.146 174.090 0.179 0.000 1.299 40 c CA -0.617 55.796 56.329 0.140 0.000 2.048 40 c CB -0.048 42.509 42.510 0.079 0.000 2.713 40 c HN 0.990 nan 8.230 nan 0.000 0.624 41 R N 1.488 122.109 120.500 0.202 0.000 2.261 41 R HA -0.144 4.196 4.340 0.000 0.000 0.236 41 R C 1.049 177.407 176.300 0.097 0.000 1.141 41 R CA 1.533 57.743 56.100 0.184 0.000 1.001 41 R CB -0.566 29.813 30.300 0.132 0.000 0.866 41 R HN 0.802 nan 8.270 nan 0.000 0.468 42 I N 1.699 122.321 120.570 0.087 0.000 2.332 42 I HA -0.314 3.856 4.170 0.000 0.000 0.211 42 I C 2.583 178.742 176.117 0.070 0.000 1.055 42 I CA 1.068 62.410 61.300 0.070 0.000 1.366 42 I CB -0.913 37.122 38.000 0.058 0.000 1.173 42 I HN 0.306 nan 8.210 nan 0.000 0.400 43 c N 1.051 119.689 118.600 0.064 0.000 2.388 43 c HA -0.256 4.314 4.570 0.000 0.000 0.269 43 c C 2.583 176.714 174.090 0.068 0.000 1.115 43 c CA 0.903 57.268 56.329 0.060 0.000 1.856 43 c CB -2.105 40.438 42.510 0.057 0.000 2.188 43 c HN 0.697 nan 8.230 nan 0.000 0.456 44 L N 2.495 123.759 121.223 0.068 0.000 1.932 44 L HA -0.148 4.192 4.340 0.000 0.000 0.217 44 L C 2.955 179.853 176.870 0.046 0.000 1.077 44 L CA 2.684 57.557 54.840 0.055 0.000 0.765 44 L CB -0.974 41.048 42.059 -0.062 0.000 0.888 44 L HN 0.424 nan 8.230 nan 0.000 0.433 45 R N -0.410 120.112 120.500 0.036 0.000 2.133 45 R HA -0.247 4.093 4.340 0.000 0.000 0.247 45 R C 1.879 178.279 176.300 0.165 0.000 1.151 45 R CA 2.157 58.290 56.100 0.055 0.000 0.971 45 R CB -0.631 29.748 30.300 0.133 0.000 0.866 45 R HN 0.743 nan 8.270 nan 0.000 0.447 46 E N 1.137 121.443 120.200 0.177 0.000 2.001 46 E HA -0.197 4.153 4.350 0.000 0.000 0.195 46 E C 2.280 178.956 176.600 0.127 0.000 1.002 46 E CA 1.606 58.120 56.400 0.191 0.000 0.819 46 E CB -0.486 29.276 29.700 0.104 0.000 0.769 46 E HN 0.274 nan 8.360 nan 0.000 0.454 47 L N 1.255 122.519 121.223 0.069 0.000 2.064 47 L HA -0.341 3.999 4.340 0.000 0.000 0.216 47 L C 2.634 179.510 176.870 0.012 0.000 1.077 47 L CA 1.308 56.166 54.840 0.031 0.000 0.766 47 L CB -0.869 41.198 42.059 0.014 0.000 0.890 47 L HN 0.231 nan 8.230 nan 0.000 0.435 48 A N -0.413 122.406 122.820 -0.002 0.000 1.836 48 A HA -0.292 4.028 4.320 0.000 0.000 0.215 48 A C 2.090 179.610 177.584 -0.108 0.000 1.214 48 A CA 1.988 53.976 52.037 -0.083 0.000 0.636 48 A CB -1.244 17.656 19.000 -0.167 0.000 0.847 48 A HN 0.488 nan 8.150 nan 0.000 0.451 49 H N 0.379 119.458 119.070 0.015 0.000 2.444 49 H HA -0.186 4.370 4.556 0.000 0.000 0.294 49 H C 2.004 177.335 175.328 0.004 0.000 1.125 49 H CA 1.900 57.953 56.048 0.009 0.000 1.230 49 H CB -0.308 29.458 29.762 0.007 0.000 1.361 49 H HN 0.557 nan 8.280 nan 0.000 0.508 50 K N -0.538 119.921 120.400 0.098 0.000 1.969 50 K HA -0.094 4.226 4.320 0.000 0.000 0.216 50 K C 1.681 178.291 176.600 0.017 0.000 1.048 50 K CA 1.420 57.736 56.287 0.050 0.000 0.948 50 K CB -0.100 32.418 32.500 0.031 0.000 0.726 50 K HN 0.488 nan 8.250 nan 0.000 0.442 51 G N 0.595 109.390 108.800 -0.009 0.000 2.164 51 G HA2 -0.185 3.775 3.960 0.000 0.000 0.154 51 G HA3 -0.185 3.775 3.960 0.000 0.000 0.154 51 G C 0.343 175.222 174.900 -0.035 0.000 1.014 51 G CA 0.106 45.191 45.100 -0.024 0.000 0.683 51 G HN 0.345 nan 8.290 nan 0.000 0.500 52 Q N -0.026 119.751 119.800 -0.039 0.000 2.415 52 Q HA 0.347 4.687 4.340 0.000 0.000 0.206 52 Q C 0.662 176.613 176.000 -0.083 0.000 0.946 52 Q CA 0.406 56.180 55.803 -0.047 0.000 0.951 52 Q CB 0.263 28.979 28.738 -0.037 0.000 1.026 52 Q HN 0.560 nan 8.270 nan 0.000 0.510 53 L N 2.953 124.111 121.223 -0.109 0.000 2.294 53 L HA 0.423 4.763 4.340 0.000 0.000 0.283 53 L C -2.139 174.646 176.870 -0.141 0.000 1.015 53 L CA -2.354 52.374 54.840 -0.188 0.000 0.831 53 L CB 0.503 42.391 42.059 -0.284 0.000 1.217 53 L HN -0.117 nan 8.230 nan 0.000 0.420 54 P HA -0.140 nan 4.420 nan 0.000 0.268 54 P C 0.958 178.225 177.300 -0.055 0.000 1.171 54 P CA 1.113 64.170 63.100 -0.072 0.000 0.761 54 P CB 0.613 32.276 31.700 -0.061 0.000 0.786 55 G N 2.364 111.148 108.800 -0.026 0.000 2.752 55 G HA2 -0.398 3.562 3.960 0.000 0.000 0.349 55 G HA3 -0.398 3.562 3.960 0.000 0.000 0.349 55 G C -0.060 174.834 174.900 -0.009 0.000 1.181 55 G CA 0.802 45.898 45.100 -0.006 0.000 0.949 55 G HN 0.717 nan 8.290 nan 0.000 0.562 56 V N 1.992 121.909 119.914 0.004 0.000 5.861 56 V HA -0.157 3.963 4.120 0.000 0.000 0.214 56 V C 0.914 177.007 176.094 -0.002 0.000 0.740 56 V CA 2.074 64.381 62.300 0.012 0.000 0.753 56 V CB -0.796 31.016 31.823 -0.018 0.000 0.817 56 V HN 1.030 nan 8.190 nan 0.000 0.410 57 R N 5.138 125.646 120.500 0.013 0.000 2.670 57 R HA 0.380 4.720 4.340 0.000 0.000 0.289 57 R C 0.121 176.431 176.300 0.017 0.000 0.965 57 R CA -1.162 54.944 56.100 0.010 0.000 0.899 57 R CB 1.251 31.562 30.300 0.018 0.000 1.173 57 R HN 0.481 nan 8.270 nan 0.000 0.456 58 K N 1.703 122.108 120.400 0.008 0.000 2.604 58 K HA -0.100 4.220 4.320 0.000 0.000 0.278 58 K C -0.691 175.937 176.600 0.047 0.000 0.975 58 K CA 0.751 57.047 56.287 0.014 0.000 1.066 58 K CB 0.241 32.753 32.500 0.020 0.000 0.840 58 K HN 0.719 nan 8.250 nan 0.000 0.491 59 A N 2.219 125.081 122.820 0.069 0.000 2.269 59 A HA 0.672 4.992 4.320 0.000 0.000 0.319 59 A C -0.442 177.222 177.584 0.133 0.000 1.110 59 A CA -0.234 51.890 52.037 0.145 0.000 0.847 59 A CB 1.065 20.200 19.000 0.225 0.000 1.161 59 A HN 0.652 nan 8.150 nan 0.000 0.497 60 S N -1.520 114.325 115.700 0.241 0.000 2.636 60 S HA 0.707 5.177 4.470 0.000 0.000 0.266 60 S C -1.660 173.181 174.600 0.402 0.000 1.147 60 S CA 0.222 58.501 58.200 0.133 0.000 0.815 60 S CB 1.078 64.314 63.200 0.061 0.000 1.119 60 S HN 2.007 nan 8.310 nan 0.000 0.470 61 W N 0.000 121.304 121.300 0.007 0.000 2.388 61 W HA 0.000 4.660 4.660 0.000 0.000 0.303 61 W CA 0.000 57.349 57.345 0.007 0.000 1.226 61 W CB 0.000 29.465 29.460 0.007 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535