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 2e5l_1_N 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 0.032 0.000 1.274 2 A CA 0.000 52.059 52.037 0.037 0.000 0.836 2 A CB 0.000 19.023 19.000 0.039 0.000 0.831 3 R N 1.631 122.151 120.500 0.035 0.000 2.349 3 R HA 0.424 4.764 4.340 0.000 0.000 0.299 3 R C 1.016 177.335 176.300 0.032 0.000 1.027 3 R CA -0.574 55.544 56.100 0.029 0.000 0.958 3 R CB 1.234 31.550 30.300 0.027 0.000 1.047 3 R HN 0.691 nan 8.270 nan 0.000 0.468 4 K N 1.879 122.294 120.400 0.025 0.000 2.173 4 K HA -0.267 4.053 4.320 0.000 0.000 0.207 4 K C 1.776 178.391 176.600 0.025 0.000 1.046 4 K CA 1.948 58.248 56.287 0.023 0.000 0.929 4 K CB -0.198 32.312 32.500 0.017 0.000 0.720 4 K HN 0.713 nan 8.250 nan 0.000 0.453 5 A N 0.754 123.591 122.820 0.027 0.000 2.131 5 A HA -0.121 4.199 4.320 0.000 0.000 0.220 5 A C 1.828 179.439 177.584 0.044 0.000 1.158 5 A CA 1.298 53.353 52.037 0.031 0.000 0.665 5 A CB -0.268 18.750 19.000 0.029 0.000 0.795 5 A HN 0.227 nan 8.150 nan 0.000 0.460 6 L N -1.781 119.475 121.223 0.055 0.000 2.781 6 L HA 0.240 4.580 4.340 0.000 0.000 0.245 6 L C 1.811 178.729 176.870 0.081 0.000 1.118 6 L CA -0.070 54.824 54.840 0.089 0.000 0.918 6 L CB -0.004 42.125 42.059 0.117 0.000 1.246 6 L HN 0.289 nan 8.230 nan 0.000 0.526 7 I N -0.072 120.528 120.570 0.051 0.000 2.315 7 I HA -0.125 4.045 4.170 0.000 0.000 0.233 7 I C 2.336 178.455 176.117 0.004 0.000 1.067 7 I CA 0.785 62.103 61.300 0.031 0.000 1.376 7 I CB -0.203 37.814 38.000 0.028 0.000 1.143 7 I HN 0.056 nan 8.210 nan 0.000 0.421 8 E N 1.240 121.443 120.200 0.006 0.000 2.233 8 E HA -0.287 4.063 4.350 0.000 0.000 0.199 8 E C 1.898 178.492 176.600 -0.011 0.000 1.004 8 E CA 1.556 57.954 56.400 -0.003 0.000 0.819 8 E CB -0.208 29.494 29.700 0.003 0.000 0.738 8 E HN 0.320 nan 8.360 nan 0.000 0.478 9 K N -0.219 120.182 120.400 0.001 0.000 1.973 9 K HA -0.080 4.240 4.320 0.000 0.000 0.212 9 K C 1.986 178.562 176.600 -0.041 0.000 1.047 9 K CA 1.572 57.860 56.287 0.001 0.000 0.937 9 K CB -0.465 32.057 32.500 0.036 0.000 0.721 9 K HN 0.088 nan 8.250 nan 0.000 0.440 10 A N 0.863 123.631 122.820 -0.086 0.000 2.245 10 A HA -0.195 4.125 4.320 0.000 0.000 0.217 10 A C 1.957 179.407 177.584 -0.223 0.000 1.171 10 A CA 1.764 53.635 52.037 -0.278 0.000 0.688 10 A CB -0.522 18.143 19.000 -0.558 0.000 0.781 10 A HN 0.491 nan 8.150 nan 0.000 0.479 11 K N -0.622 119.707 120.400 -0.118 0.000 2.137 11 K HA -0.000 4.320 4.320 0.000 0.000 0.202 11 K C 0.463 177.024 176.600 -0.065 0.000 1.052 11 K CA -0.056 56.180 56.287 -0.086 0.000 0.961 11 K CB 0.032 32.500 32.500 -0.053 0.000 0.741 11 K HN 0.261 nan 8.250 nan 0.000 0.452 12 R N 2.023 122.494 120.500 -0.049 0.000 2.585 12 R HA -0.013 4.327 4.340 0.000 0.000 0.275 12 R C -0.420 175.860 176.300 -0.034 0.000 1.018 12 R CA 0.458 56.539 56.100 -0.032 0.000 1.072 12 R CB 0.181 30.471 30.300 -0.018 0.000 0.953 12 R HN 0.135 nan 8.270 nan 0.000 0.419 13 T N 6.044 120.581 114.554 -0.028 0.000 2.817 13 T HA 0.143 4.493 4.350 0.000 0.000 0.295 13 T C -1.357 173.333 174.700 -0.017 0.000 0.958 13 T CA -0.795 61.290 62.100 -0.026 0.000 1.157 13 T CB 0.341 69.192 68.868 -0.028 0.000 0.898 13 T HN 0.423 nan 8.240 nan 0.000 0.536 14 P HA 0.411 nan 4.420 nan 0.000 0.281 14 P C 0.567 177.861 177.300 -0.010 0.000 1.264 14 P CA -0.785 62.335 63.100 0.033 0.000 0.824 14 P CB 1.174 32.924 31.700 0.083 0.000 1.092 15 K N -0.168 120.218 120.400 -0.022 0.000 2.365 15 K HA 0.099 4.419 4.320 0.000 0.000 0.199 15 K C -0.047 176.140 176.600 -0.688 0.000 1.045 15 K CA 0.703 56.777 56.287 -0.355 0.000 0.962 15 K CB -0.330 31.889 32.500 -0.468 0.000 0.759 15 K HN 0.461 nan 8.250 nan 0.000 0.469 16 F N 0.452 120.407 119.950 0.009 0.000 2.557 16 F HA 0.215 4.742 4.527 0.000 0.000 0.316 16 F C 0.883 176.690 175.800 0.012 0.000 1.141 16 F CA -1.343 56.663 58.000 0.011 0.000 0.922 16 F CB 1.459 40.468 39.000 0.015 0.000 1.194 16 F HN -0.222 nan 8.300 nan 0.000 0.443 17 K N -0.012 120.478 120.400 0.149 0.000 2.442 17 K HA -0.042 4.278 4.320 0.000 0.000 0.198 17 K C 1.178 177.840 176.600 0.104 0.000 1.042 17 K CA 1.427 57.771 56.287 0.094 0.000 0.958 17 K CB -0.460 32.071 32.500 0.051 0.000 0.766 17 K HN 0.534 nan 8.250 nan 0.000 0.474 18 V N -1.135 118.860 119.914 0.135 0.000 2.548 18 V HA -0.069 4.051 4.120 0.000 0.000 0.249 18 V C 2.135 178.290 176.094 0.101 0.000 1.055 18 V CA 0.966 63.323 62.300 0.095 0.000 1.065 18 V CB -0.646 31.220 31.823 0.071 0.000 0.681 18 V HN 0.212 nan 8.190 nan 0.000 0.462 19 R N 1.495 122.076 120.500 0.135 0.000 2.148 19 R HA 0.180 4.520 4.340 0.000 0.000 0.227 19 R C 1.367 177.768 176.300 0.169 0.000 1.103 19 R CA 0.926 57.114 56.100 0.147 0.000 0.983 19 R CB -0.478 29.922 30.300 0.167 0.000 0.874 19 R HN 0.590 nan 8.270 nan 0.000 0.451 20 A N 2.112 124.993 122.820 0.101 0.000 2.489 20 A HA 0.069 4.389 4.320 0.000 0.000 0.289 20 A C -0.306 177.312 177.584 0.057 0.000 1.216 20 A CA -0.088 51.963 52.037 0.022 0.000 0.883 20 A CB -0.606 18.387 19.000 -0.012 0.000 1.110 20 A HN 0.291 nan 8.150 nan 0.000 0.523 21 Y N 0.903 121.215 120.300 0.019 0.000 2.519 21 Y HA 0.761 5.311 4.550 0.000 0.000 0.324 21 Y C 0.539 176.447 175.900 0.014 0.000 1.214 21 Y CA -0.863 57.245 58.100 0.013 0.000 1.260 21 Y CB 0.227 38.693 38.460 0.009 0.000 1.311 21 Y HN 0.447 nan 8.280 nan 0.000 0.505 22 T N 0.928 115.599 114.554 0.195 0.000 2.928 22 T HA 0.721 5.071 4.350 0.000 0.000 0.284 22 T C -0.388 174.411 174.700 0.166 0.000 1.008 22 T CA -1.116 61.047 62.100 0.105 0.000 1.057 22 T CB 1.409 70.328 68.868 0.085 0.000 1.018 22 T HN 0.625 nan 8.240 nan 0.000 0.493 23 R N -0.346 120.210 120.500 0.093 0.000 2.799 23 R HA 0.486 4.826 4.340 0.000 0.000 0.270 23 R C -1.048 175.298 176.300 0.077 0.000 1.010 23 R CA -0.728 55.434 56.100 0.105 0.000 0.916 23 R CB 1.790 32.143 30.300 0.088 0.000 1.228 23 R HN 0.821 nan 8.270 nan 0.000 0.469 24 C N 1.795 121.142 119.300 0.078 0.000 2.499 24 C HA 0.096 4.556 4.460 0.000 0.000 0.386 24 C C 2.378 177.401 174.990 0.055 0.000 1.293 24 C CA -0.291 58.772 59.018 0.075 0.000 1.884 24 C CB -0.184 27.601 27.740 0.074 0.000 2.509 24 C HN 0.710 nan 8.230 nan 0.000 0.566 25 V N 6.755 126.700 119.914 0.052 0.000 2.469 25 V HA -0.144 3.976 4.120 0.000 0.000 0.251 25 V C 2.282 178.394 176.094 0.031 0.000 1.064 25 V CA 2.636 64.958 62.300 0.036 0.000 1.066 25 V CB -0.782 31.062 31.823 0.035 0.000 0.667 25 V HN 1.006 nan 8.190 nan 0.000 0.461 26 R N -0.336 120.185 120.500 0.035 0.000 2.033 26 R HA -0.062 4.278 4.340 0.000 0.000 0.219 26 R C 2.608 178.924 176.300 0.026 0.000 1.223 26 R CA 1.641 57.756 56.100 0.026 0.000 0.971 26 R CB -0.945 29.368 30.300 0.022 0.000 0.855 26 R HN 0.710 nan 8.270 nan 0.000 0.452 27 c N -0.619 117.999 118.600 0.030 0.000 2.435 27 c HA 0.304 4.874 4.570 0.000 0.000 0.279 27 c C 1.841 175.951 174.090 0.034 0.000 1.321 27 c CA 0.505 56.851 56.329 0.030 0.000 1.752 27 c CB -0.696 41.832 42.510 0.030 0.000 1.959 27 c HN 0.836 nan 8.230 nan 0.000 0.500 28 G N 0.504 109.330 108.800 0.043 0.000 2.194 28 G HA2 -0.265 3.695 3.960 0.000 0.000 0.236 28 G HA3 -0.265 3.695 3.960 0.000 0.000 0.236 28 G C 0.338 175.274 174.900 0.061 0.000 0.987 28 G CA 0.383 45.513 45.100 0.049 0.000 0.635 28 G HN 0.924 nan 8.290 nan 0.000 0.520 29 R N 0.706 121.239 120.500 0.055 0.000 2.861 29 R HA 0.512 4.852 4.340 0.000 0.000 0.268 29 R C 1.252 177.595 176.300 0.072 0.000 1.027 29 R CA 1.667 57.799 56.100 0.054 0.000 1.163 29 R CB 0.385 30.714 30.300 0.049 0.000 1.060 29 R HN 0.967 nan 8.270 nan 0.000 0.483 30 A N 2.025 124.883 122.820 0.063 0.000 2.733 30 A HA 0.164 4.484 4.320 0.000 0.000 0.232 30 A C 1.383 178.989 177.584 0.036 0.000 1.251 30 A CA -0.204 51.881 52.037 0.079 0.000 1.015 30 A CB 0.077 19.145 19.000 0.114 0.000 1.291 30 A HN 0.635 nan 8.150 nan 0.000 0.595 31 R N 1.738 122.248 120.500 0.017 0.000 2.092 31 R HA -0.016 4.324 4.340 0.000 0.000 0.231 31 R C 0.450 176.745 176.300 -0.009 0.000 1.119 31 R CA 1.955 58.053 56.100 -0.003 0.000 0.970 31 R CB -0.141 30.158 30.300 -0.002 0.000 0.864 31 R HN 0.639 nan 8.270 nan 0.000 0.440 32 S N -1.142 114.559 115.700 0.001 0.000 2.592 32 S HA 0.245 4.715 4.470 0.000 0.000 0.151 32 S C -0.591 173.989 174.600 -0.033 0.000 1.280 32 S CA -0.645 57.533 58.200 -0.037 0.000 1.187 32 S CB -0.006 63.158 63.200 -0.061 0.000 1.471 32 S HN 0.117 nan 8.310 nan 0.000 0.409 33 V N 1.563 121.476 119.914 -0.001 0.000 2.644 33 V HA 0.723 4.843 4.120 0.000 0.000 0.295 33 V C -1.009 175.099 176.094 0.024 0.000 1.053 33 V CA -0.532 61.815 62.300 0.078 0.000 0.987 33 V CB 0.531 32.422 31.823 0.113 0.000 1.006 33 V HN 0.619 nan 8.190 nan 0.000 0.472 34 Y N 4.781 125.169 120.300 0.146 0.000 2.313 34 Y HA 0.519 5.069 4.550 0.000 0.000 0.332 34 Y C 1.610 177.606 175.900 0.160 0.000 1.071 34 Y CA -0.183 58.023 58.100 0.177 0.000 1.169 34 Y CB 1.442 40.085 38.460 0.306 0.000 1.192 34 Y HN 0.682 nan 8.280 nan 0.000 0.487 35 R N 1.808 122.440 120.500 0.221 0.000 2.070 35 R HA -0.219 4.121 4.340 0.000 0.000 0.233 35 R C 1.840 178.216 176.300 0.127 0.000 1.137 35 R CA 1.868 58.051 56.100 0.139 0.000 0.945 35 R CB -0.503 29.851 30.300 0.090 0.000 0.845 35 R HN 0.751 nan 8.270 nan 0.000 0.430 36 F N 0.445 120.357 119.950 -0.063 0.000 2.176 36 F HA -0.283 4.244 4.527 0.000 0.000 0.301 36 F C 1.275 176.815 175.800 -0.434 0.000 1.071 36 F CA 1.653 59.462 58.000 -0.318 0.000 1.289 36 F CB 0.053 38.707 39.000 -0.578 0.000 1.028 36 F HN -0.049 nan 8.300 nan 0.000 0.494 37 F N -1.712 118.378 119.950 0.233 0.000 2.557 37 F HA 0.348 4.875 4.527 0.000 0.000 0.278 37 F C 1.877 177.715 175.800 0.063 0.000 1.051 37 F CA 0.483 58.550 58.000 0.111 0.000 1.357 37 F CB -0.206 38.886 39.000 0.154 0.000 1.104 37 F HN -0.161 nan 8.300 nan 0.000 0.654 38 G N 1.629 110.614 108.800 0.310 0.000 2.141 38 G HA2 -0.202 3.758 3.960 0.000 0.000 0.195 38 G HA3 -0.202 3.758 3.960 0.000 0.000 0.195 38 G C -0.510 174.497 174.900 0.178 0.000 1.012 38 G CA -0.193 45.019 45.100 0.188 0.000 0.696 38 G HN 0.220 nan 8.290 nan 0.000 0.508 39 L N -0.233 121.133 121.223 0.238 0.000 2.350 39 L HA 0.677 5.017 4.340 0.000 0.000 0.260 39 L C 1.441 178.435 176.870 0.208 0.000 1.015 39 L CA -1.181 53.761 54.840 0.169 0.000 0.821 39 L CB 1.734 43.856 42.059 0.105 0.000 1.370 39 L HN 0.452 nan 8.230 nan 0.000 0.416 40 c N -0.277 118.406 118.600 0.139 0.000 2.689 40 c HA 0.246 4.816 4.570 0.000 0.000 0.409 40 c C 1.866 176.058 174.090 0.170 0.000 1.293 40 c CA -0.657 55.756 56.329 0.139 0.000 2.136 40 c CB 0.092 42.652 42.510 0.083 0.000 2.719 40 c HN 1.027 nan 8.230 nan 0.000 0.644 41 R N 1.583 122.209 120.500 0.209 0.000 2.200 41 R HA -0.069 4.271 4.340 0.000 0.000 0.234 41 R C 1.222 177.568 176.300 0.076 0.000 1.127 41 R CA 1.795 58.033 56.100 0.229 0.000 0.989 41 R CB -0.914 29.540 30.300 0.257 0.000 0.869 41 R HN 0.844 nan 8.270 nan 0.000 0.459 42 I N -0.117 120.482 120.570 0.048 0.000 2.235 42 I HA -0.206 3.964 4.170 0.000 0.000 0.241 42 I C 1.884 177.984 176.117 -0.028 0.000 1.085 42 I CA 0.908 62.210 61.300 0.005 0.000 1.378 42 I CB -0.416 37.591 38.000 0.012 0.000 1.076 42 I HN 0.221 nan 8.210 nan 0.000 0.415 43 C N 0.743 120.038 119.300 -0.008 0.000 2.411 43 C HA -0.146 4.314 4.460 0.000 0.000 0.279 43 C C 2.710 177.644 174.990 -0.094 0.000 1.288 43 C CA 0.347 59.346 59.018 -0.033 0.000 1.764 43 C CB -1.046 26.695 27.740 0.001 0.000 1.974 43 C HN 0.514 nan 8.230 nan 0.000 0.498 44 L N 2.013 123.169 121.223 -0.113 0.000 1.989 44 L HA -0.142 4.198 4.340 0.000 0.000 0.211 44 L C 2.606 179.299 176.870 -0.294 0.000 1.071 44 L CA 2.037 56.721 54.840 -0.261 0.000 0.749 44 L CB -1.271 40.605 42.059 -0.303 0.000 0.890 44 L HN 0.331 nan 8.230 nan 0.000 0.431 45 R N -0.194 120.152 120.500 -0.256 0.000 2.096 45 R HA -0.191 4.149 4.340 0.000 0.000 0.229 45 R C 2.158 178.215 176.300 -0.404 0.000 1.134 45 R CA 2.039 57.914 56.100 -0.375 0.000 0.917 45 R CB -0.486 29.637 30.300 -0.295 0.000 0.832 45 R HN 0.528 nan 8.270 nan 0.000 0.430 46 E N 0.057 120.121 120.200 -0.226 0.000 2.253 46 E HA -0.253 4.097 4.350 0.000 0.000 0.202 46 E C 1.968 178.516 176.600 -0.087 0.000 1.014 46 E CA 1.570 57.899 56.400 -0.119 0.000 0.823 46 E CB -0.084 29.582 29.700 -0.056 0.000 0.736 46 E HN 0.452 nan 8.360 nan 0.000 0.478 47 L N -0.485 120.659 121.223 -0.131 0.000 2.269 47 L HA 0.073 4.413 4.340 0.000 0.000 0.200 47 L C 2.506 179.320 176.870 -0.094 0.000 1.069 47 L CA 0.540 55.322 54.840 -0.095 0.000 0.804 47 L CB -0.275 41.717 42.059 -0.112 0.000 0.987 47 L HN 0.025 nan 8.230 nan 0.000 0.468 48 A N -0.272 122.444 122.820 -0.175 0.000 1.997 48 A HA -0.285 4.035 4.320 0.000 0.000 0.221 48 A C 2.051 179.650 177.584 0.026 0.000 1.172 48 A CA 1.889 53.848 52.037 -0.130 0.000 0.645 48 A CB -0.748 18.128 19.000 -0.206 0.000 0.813 48 A HN 0.416 nan 8.150 nan 0.000 0.454 49 H N -0.308 118.728 119.070 -0.057 0.000 2.326 49 H HA 0.008 4.564 4.556 0.000 0.000 0.301 49 H C 1.956 177.267 175.328 -0.027 0.000 1.081 49 H CA 1.572 57.598 56.048 -0.035 0.000 1.334 49 H CB -0.305 29.440 29.762 -0.030 0.000 1.385 49 H HN 0.506 nan 8.280 nan 0.000 0.504 50 K N -0.488 119.979 120.400 0.113 0.000 2.209 50 K HA -0.065 4.255 4.320 0.000 0.000 0.204 50 K C 1.026 177.646 176.600 0.032 0.000 1.048 50 K CA 0.857 57.175 56.287 0.052 0.000 0.940 50 K CB 0.140 32.658 32.500 0.030 0.000 0.729 50 K HN 0.525 nan 8.250 nan 0.000 0.451 51 G N 1.006 109.823 108.800 0.029 0.000 2.141 51 G HA2 -0.281 3.679 3.960 0.000 0.000 0.231 51 G HA3 -0.281 3.679 3.960 0.000 0.000 0.231 51 G C 0.472 175.378 174.900 0.010 0.000 0.984 51 G CA 0.241 45.353 45.100 0.019 0.000 0.660 51 G HN 0.366 nan 8.290 nan 0.000 0.525 52 Q N -0.644 119.156 119.800 -0.000 0.000 2.488 52 Q HA 0.212 4.552 4.340 0.000 0.000 0.211 52 Q C 0.807 176.806 176.000 -0.001 0.000 0.967 52 Q CA 0.563 56.365 55.803 -0.001 0.000 0.926 52 Q CB 0.056 28.790 28.738 -0.007 0.000 0.992 52 Q HN 0.611 nan 8.270 nan 0.000 0.506 53 L N 2.789 124.004 121.223 -0.014 0.000 2.324 53 L HA 0.396 4.736 4.340 0.000 0.000 0.274 53 L C -2.159 174.742 176.870 0.053 0.000 1.012 53 L CA -2.128 52.717 54.840 0.009 0.000 0.859 53 L CB 0.801 42.800 42.059 -0.100 0.000 1.224 53 L HN -0.110 nan 8.230 nan 0.000 0.429 54 P HA -0.071 nan 4.420 nan 0.000 0.266 54 P C 0.967 178.330 177.300 0.106 0.000 1.186 54 P CA 0.845 63.993 63.100 0.080 0.000 0.767 54 P CB 0.848 32.595 31.700 0.080 0.000 0.820 55 G N 1.173 110.019 108.800 0.077 0.000 2.216 55 G HA2 -0.263 3.697 3.960 0.000 0.000 0.269 55 G HA3 -0.263 3.697 3.960 0.000 0.000 0.269 55 G C 0.154 175.099 174.900 0.075 0.000 0.981 55 G CA 0.330 45.475 45.100 0.075 0.000 0.658 55 G HN 0.562 nan 8.290 nan 0.000 0.539 56 V N 1.577 121.537 119.914 0.077 0.000 2.322 56 V HA 0.457 4.577 4.120 0.000 0.000 0.258 56 V C 0.989 177.099 176.094 0.027 0.000 1.074 56 V CA -0.085 62.246 62.300 0.052 0.000 0.909 56 V CB 0.719 32.548 31.823 0.011 0.000 1.090 56 V HN 0.504 nan 8.190 nan 0.000 0.486 57 R N 3.417 123.935 120.500 0.030 0.000 2.603 57 R HA 0.545 4.885 4.340 0.000 0.000 0.225 57 R C -0.201 176.125 176.300 0.044 0.000 1.300 57 R CA -0.897 55.224 56.100 0.035 0.000 1.075 57 R CB 0.789 31.108 30.300 0.032 0.000 1.663 57 R HN 0.398 nan 8.270 nan 0.000 0.546 58 K N 0.586 121.020 120.400 0.056 0.000 2.274 58 K HA 0.350 4.670 4.320 0.000 0.000 0.262 58 K C -0.950 175.708 176.600 0.097 0.000 0.961 58 K CA -0.460 55.873 56.287 0.076 0.000 0.833 58 K CB 2.014 34.556 32.500 0.069 0.000 1.102 58 K HN 0.672 nan 8.250 nan 0.000 0.436 59 A N 1.731 124.636 122.820 0.142 0.000 2.407 59 A HA 0.334 4.654 4.320 0.000 0.000 0.248 59 A C -0.102 177.665 177.584 0.304 0.000 1.082 59 A CA 0.135 52.319 52.037 0.245 0.000 0.785 59 A CB 0.463 19.694 19.000 0.385 0.000 1.020 59 A HN 0.521 nan 8.150 nan 0.000 0.489 60 S N 0.829 116.781 115.700 0.420 0.000 2.616 60 S HA 0.555 5.025 4.470 0.000 0.000 0.276 60 S C -1.160 173.728 174.600 0.480 0.000 1.159 60 S CA -0.363 58.038 58.200 0.336 0.000 1.000 60 S CB 0.162 63.457 63.200 0.159 0.000 1.117 60 S HN 1.232 nan 8.310 nan 0.000 0.464 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 57.346 57.345 0.001 0.000 1.226 61 W CB 0.000 29.460 29.460 0.001 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535