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 2v48_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 0.000 177.593 177.584 0.015 0.000 1.274 2 A CA 0.000 52.044 52.037 0.011 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 R N 0.364 120.873 120.500 0.016 0.000 2.517 3 R HA 0.214 4.553 4.340 -0.000 0.000 0.265 3 R C 1.381 177.693 176.300 0.021 0.000 0.921 3 R CA 0.630 56.742 56.100 0.020 0.000 1.054 3 R CB 0.199 30.509 30.300 0.018 0.000 1.340 3 R HN 0.436 nan 8.270 nan 0.000 0.551 4 K N 0.773 121.183 120.400 0.017 0.000 2.102 4 K HA 0.266 4.586 4.320 -0.000 0.000 0.208 4 K C 1.684 178.294 176.600 0.016 0.000 1.027 4 K CA 1.582 57.878 56.287 0.015 0.000 0.958 4 K CB -0.417 32.090 32.500 0.011 0.000 0.819 4 K HN 0.066 nan 8.250 nan 0.000 0.453 5 A N 1.163 123.992 122.820 0.015 0.000 2.016 5 A HA -0.256 4.064 4.320 -0.000 0.000 0.225 5 A C 2.221 179.817 177.584 0.020 0.000 1.230 5 A CA 2.301 54.346 52.037 0.015 0.000 0.678 5 A CB -0.988 18.020 19.000 0.014 0.000 0.826 5 A HN 0.365 nan 8.150 nan 0.000 0.484 6 L N -0.735 120.506 121.223 0.030 0.000 2.200 6 L HA 0.003 4.343 4.340 -0.000 0.000 0.200 6 L C 2.486 179.380 176.870 0.039 0.000 1.072 6 L CA 1.019 55.888 54.840 0.047 0.000 0.787 6 L CB -0.497 41.607 42.059 0.075 0.000 0.957 6 L HN 0.641 nan 8.230 nan 0.000 0.459 7 I N -1.903 118.688 120.570 0.035 0.000 2.462 7 I HA -0.321 3.849 4.170 -0.000 0.000 0.259 7 I C 1.765 177.885 176.117 0.005 0.000 1.156 7 I CA 1.630 62.946 61.300 0.026 0.000 1.417 7 I CB -0.484 37.530 38.000 0.023 0.000 1.088 7 I HN 0.383 nan 8.210 nan 0.000 0.442 8 E N 1.438 121.639 120.200 0.001 0.000 2.099 8 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 8 E C 2.029 178.613 176.600 -0.027 0.000 0.962 8 E CA 0.313 56.707 56.400 -0.011 0.000 0.826 8 E CB -0.077 29.620 29.700 -0.005 0.000 0.788 8 E HN 0.411 nan 8.360 nan 0.000 0.461 9 K N 1.051 121.440 120.400 -0.018 0.000 2.442 9 K HA -0.122 4.198 4.320 -0.000 0.000 0.199 9 K C 1.862 178.402 176.600 -0.099 0.000 1.044 9 K CA 0.814 57.081 56.287 -0.033 0.000 0.941 9 K CB -0.010 32.492 32.500 0.003 0.000 0.759 9 K HN 0.069 nan 8.250 nan 0.000 0.472 10 A N 1.126 123.876 122.820 -0.118 0.000 1.929 10 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 10 A C 1.701 179.159 177.584 -0.210 0.000 1.176 10 A CA 1.324 53.206 52.037 -0.258 0.000 0.628 10 A CB -0.097 18.815 19.000 -0.147 0.000 0.816 10 A HN 0.293 nan 8.150 nan 0.000 0.444 11 K N -0.312 120.021 120.400 -0.112 0.000 2.044 11 K HA 0.044 4.363 4.320 -0.000 0.000 0.204 11 K C 0.348 176.904 176.600 -0.072 0.000 1.045 11 K CA 0.373 56.612 56.287 -0.080 0.000 0.951 11 K CB -0.085 32.388 32.500 -0.046 0.000 0.738 11 K HN 0.208 nan 8.250 nan 0.000 0.443 12 R N 2.078 122.543 120.500 -0.058 0.000 2.507 12 R HA 0.001 4.341 4.340 -0.000 0.000 0.341 12 R C -0.312 175.957 176.300 -0.051 0.000 0.960 12 R CA 0.458 56.533 56.100 -0.041 0.000 1.032 12 R CB -0.076 30.208 30.300 -0.028 0.000 0.933 12 R HN 0.120 nan 8.270 nan 0.000 0.418 13 T N 3.564 118.096 114.554 -0.036 0.000 3.308 13 T HA 0.115 4.465 4.350 -0.000 0.000 0.270 13 T C -1.452 173.254 174.700 0.011 0.000 0.992 13 T CA -0.774 61.309 62.100 -0.027 0.000 0.931 13 T CB 0.603 69.452 68.868 -0.031 0.000 1.142 13 T HN 0.488 nan 8.240 nan 0.000 0.525 14 P HA -0.004 nan 4.420 nan 0.000 0.229 14 P C 0.514 177.865 177.300 0.086 0.000 1.150 14 P CA 0.712 63.836 63.100 0.040 0.000 0.765 14 P CB 0.413 32.130 31.700 0.029 0.000 0.783 15 K N 0.039 120.491 120.400 0.087 0.000 2.240 15 K HA 0.326 4.646 4.320 -0.000 0.000 0.237 15 K C 1.013 177.797 176.600 0.306 0.000 1.027 15 K CA -1.164 55.230 56.287 0.177 0.000 0.937 15 K CB 0.084 32.558 32.500 -0.044 0.000 1.171 15 K HN 0.031 nan 8.250 nan 0.000 0.479 16 F N 1.396 121.352 119.950 0.010 0.000 2.684 16 F HA -0.199 4.328 4.527 -0.000 0.000 0.334 16 F C 1.968 177.775 175.800 0.011 0.000 1.170 16 F CA 0.032 58.038 58.000 0.011 0.000 1.376 16 F CB 0.121 39.130 39.000 0.016 0.000 1.056 16 F HN 0.506 nan 8.300 nan 0.000 0.632 17 K N -0.603 119.923 120.400 0.211 0.000 2.486 17 K HA 0.035 4.355 4.320 -0.000 0.000 0.194 17 K C 1.109 177.777 176.600 0.112 0.000 1.033 17 K CA 0.808 57.164 56.287 0.116 0.000 1.004 17 K CB -0.339 32.205 32.500 0.074 0.000 0.798 17 K HN 0.461 nan 8.250 nan 0.000 0.495 18 V N 1.988 121.996 119.914 0.156 0.000 2.244 18 V HA -0.191 3.929 4.120 -0.000 0.000 0.244 18 V C 2.057 178.212 176.094 0.102 0.000 1.042 18 V CA 1.652 64.025 62.300 0.121 0.000 1.006 18 V CB -0.632 31.274 31.823 0.139 0.000 0.641 18 V HN 0.361 nan 8.190 nan 0.000 0.446 19 R N 0.991 121.543 120.500 0.087 0.000 2.395 19 R HA 0.116 4.456 4.340 -0.000 0.000 0.203 19 R C 0.886 177.272 176.300 0.144 0.000 1.076 19 R CA 0.445 56.624 56.100 0.132 0.000 1.059 19 R CB -0.591 29.744 30.300 0.058 0.000 0.860 19 R HN 0.499 nan 8.270 nan 0.000 0.476 20 A N 1.731 124.597 122.820 0.076 0.000 2.491 20 A HA 0.207 4.527 4.320 -0.000 0.000 0.261 20 A C -0.436 177.206 177.584 0.097 0.000 1.101 20 A CA 0.047 52.086 52.037 0.002 0.000 0.772 20 A CB -0.337 18.673 19.000 0.016 0.000 1.043 20 A HN 0.405 nan 8.150 nan 0.000 0.501 21 Y N 0.070 120.374 120.300 0.006 0.000 2.519 21 Y HA 0.596 5.146 4.550 -0.000 0.000 0.336 21 Y C 0.390 176.296 175.900 0.009 0.000 1.089 21 Y CA -0.688 57.415 58.100 0.005 0.000 1.025 21 Y CB 0.111 38.570 38.460 -0.001 0.000 1.318 21 Y HN 0.749 nan 8.280 nan 0.000 0.452 22 T N 0.235 114.917 114.554 0.213 0.000 2.701 22 T HA 0.219 4.569 4.350 -0.000 0.000 0.354 22 T C -0.005 174.796 174.700 0.168 0.000 1.085 22 T CA 0.278 62.463 62.100 0.141 0.000 1.094 22 T CB 0.392 69.332 68.868 0.120 0.000 1.010 22 T HN 1.024 nan 8.240 nan 0.000 0.548 23 R N -0.074 120.491 120.500 0.108 0.000 2.518 23 R HA 0.198 4.538 4.340 -0.000 0.000 0.218 23 R C -0.404 175.943 176.300 0.077 0.000 1.120 23 R CA -0.194 55.966 56.100 0.100 0.000 0.785 23 R CB -0.527 29.809 30.300 0.060 0.000 1.442 23 R HN 1.121 nan 8.270 nan 0.000 0.325 24 C N 2.839 122.194 119.300 0.092 0.000 2.430 24 C HA 0.071 4.531 4.460 -0.000 0.000 0.393 24 C C 1.715 176.744 174.990 0.065 0.000 1.414 24 C CA 0.412 59.483 59.018 0.089 0.000 1.606 24 C CB -0.277 27.518 27.740 0.092 0.000 2.562 24 C HN 0.619 nan 8.230 nan 0.000 0.593 25 V N 6.480 126.430 119.914 0.061 0.000 2.685 25 V HA 0.027 4.147 4.120 -0.000 0.000 0.244 25 V C 2.704 178.821 176.094 0.039 0.000 1.054 25 V CA 1.113 63.439 62.300 0.044 0.000 1.076 25 V CB -1.043 30.804 31.823 0.039 0.000 0.725 25 V HN 0.898 nan 8.190 nan 0.000 0.467 26 R N 1.544 122.070 120.500 0.043 0.000 2.082 26 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 26 R C 0.928 177.246 176.300 0.030 0.000 1.136 26 R CA 2.135 58.254 56.100 0.033 0.000 0.935 26 R CB -0.625 29.692 30.300 0.029 0.000 0.842 26 R HN 0.686 nan 8.270 nan 0.000 0.430 27 C N -1.824 117.498 119.300 0.036 0.000 2.408 27 C HA 0.701 5.160 4.460 -0.000 0.000 0.321 27 C C 1.031 176.047 174.990 0.043 0.000 1.245 27 C CA -0.936 58.102 59.018 0.034 0.000 1.523 27 C CB 1.050 28.810 27.740 0.033 0.000 2.178 27 C HN 0.463 nan 8.230 nan 0.000 0.488 28 G N 2.574 111.398 108.800 0.039 0.000 3.266 28 G HA2 0.236 4.196 3.960 -0.000 0.000 0.238 28 G HA3 0.236 4.196 3.960 -0.000 0.000 0.238 28 G C 0.491 175.424 174.900 0.055 0.000 1.076 28 G CA 0.028 45.156 45.100 0.046 0.000 1.804 28 G HN 0.800 nan 8.290 nan 0.000 0.600 29 R N -0.291 120.245 120.500 0.060 0.000 2.637 29 R HA 0.582 4.922 4.340 -0.000 0.000 0.269 29 R C 1.064 177.412 176.300 0.080 0.000 1.089 29 R CA 0.394 56.531 56.100 0.062 0.000 1.177 29 R CB 1.063 31.401 30.300 0.065 0.000 1.091 29 R HN 0.106 nan 8.270 nan 0.000 0.540 30 A N 1.969 124.830 122.820 0.069 0.000 2.140 30 A HA 0.278 4.598 4.320 -0.000 0.000 0.199 30 A C -0.120 177.493 177.584 0.049 0.000 1.416 30 A CA -0.037 52.047 52.037 0.079 0.000 1.018 30 A CB 0.225 19.252 19.000 0.044 0.000 1.117 30 A HN 0.526 nan 8.150 nan 0.000 0.480 31 R N 0.554 121.074 120.500 0.034 0.000 2.573 31 R HA 0.479 4.819 4.340 -0.000 0.000 0.272 31 R C 0.210 176.530 176.300 0.035 0.000 1.009 31 R CA 0.136 56.247 56.100 0.018 0.000 1.059 31 R CB 0.576 30.882 30.300 0.009 0.000 1.112 31 R HN 0.606 nan 8.270 nan 0.000 0.517 32 S N -1.551 114.154 115.700 0.008 0.000 3.477 32 S HA -0.137 4.333 4.470 -0.000 0.000 0.371 32 S C 0.145 174.794 174.600 0.082 0.000 0.965 32 S CA 0.295 58.502 58.200 0.011 0.000 1.239 32 S CB -2.128 61.125 63.200 0.088 0.000 0.918 32 S HN 0.359 nan 8.310 nan 0.000 0.498 33 V N 0.549 120.472 119.914 0.014 0.000 3.109 33 V HA 0.708 4.828 4.120 -0.000 0.000 0.317 33 V C 0.039 176.148 176.094 0.025 0.000 1.074 33 V CA -0.793 61.592 62.300 0.143 0.000 1.033 33 V CB 0.910 32.800 31.823 0.112 0.000 1.111 33 V HN 0.539 nan 8.190 nan 0.000 0.458 34 Y N 0.594 120.993 120.300 0.165 0.000 2.373 34 Y HA 0.452 5.002 4.550 -0.000 0.000 0.336 34 Y C 0.989 177.017 175.900 0.213 0.000 0.979 34 Y CA -0.894 57.338 58.100 0.221 0.000 1.080 34 Y CB 1.690 40.364 38.460 0.356 0.000 1.190 34 Y HN 0.372 nan 8.280 nan 0.000 0.446 35 R N 2.105 122.749 120.500 0.240 0.000 2.387 35 R HA -0.070 4.270 4.340 -0.000 0.000 0.203 35 R C 0.067 176.496 176.300 0.215 0.000 1.121 35 R CA 0.710 56.913 56.100 0.173 0.000 1.129 35 R CB -0.228 30.142 30.300 0.115 0.000 0.905 35 R HN 0.656 nan 8.270 nan 0.000 0.477 36 F N -1.681 118.342 119.950 0.122 0.000 2.825 36 F HA 0.204 4.731 4.527 -0.000 0.000 0.322 36 F C 0.198 175.768 175.800 -0.384 0.000 1.127 36 F CA -0.213 57.717 58.000 -0.117 0.000 1.164 36 F CB 0.782 39.727 39.000 -0.092 0.000 1.101 36 F HN -0.172 nan 8.300 nan 0.000 0.529 37 F N -1.020 119.058 119.950 0.213 0.000 2.960 37 F HA 0.266 4.793 4.527 -0.000 0.000 0.403 37 F C 1.640 177.495 175.800 0.091 0.000 0.955 37 F CA 0.253 58.331 58.000 0.130 0.000 1.010 37 F CB 0.195 39.288 39.000 0.155 0.000 1.255 37 F HN -0.154 nan 8.300 nan 0.000 0.559 38 G N 2.282 111.248 108.800 0.276 0.000 2.258 38 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.274 38 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.274 38 G C 0.002 175.013 174.900 0.185 0.000 1.021 38 G CA 0.890 46.096 45.100 0.178 0.000 0.798 38 G HN 0.325 nan 8.290 nan 0.000 0.507 39 L N -1.278 120.095 121.223 0.250 0.000 2.271 39 L HA 0.720 5.060 4.340 -0.000 0.000 0.265 39 L C 1.627 178.613 176.870 0.193 0.000 1.013 39 L CA -0.895 54.047 54.840 0.169 0.000 0.820 39 L CB 1.497 43.605 42.059 0.081 0.000 1.352 39 L HN 0.471 nan 8.230 nan 0.000 0.443 40 C N -0.868 118.504 119.300 0.119 0.000 2.576 40 C HA 0.448 4.908 4.460 -0.000 0.000 0.394 40 C C 1.837 176.903 174.990 0.126 0.000 1.876 40 C CA -0.467 58.633 59.018 0.136 0.000 1.858 40 C CB 0.909 28.695 27.740 0.078 0.000 1.943 40 C HN 0.980 nan 8.230 nan 0.000 0.479 41 R N 0.322 120.895 120.500 0.122 0.000 2.046 41 R HA 0.089 4.429 4.340 -0.000 0.000 0.223 41 R C 1.894 178.172 176.300 -0.037 0.000 1.179 41 R CA 1.032 57.175 56.100 0.072 0.000 0.952 41 R CB -0.717 29.658 30.300 0.124 0.000 0.843 41 R HN 0.594 nan 8.270 nan 0.000 0.439 42 I N 2.006 122.572 120.570 -0.007 0.000 2.179 42 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 42 I C 2.739 178.832 176.117 -0.039 0.000 1.088 42 I CA 0.692 61.979 61.300 -0.021 0.000 1.357 42 I CB -1.246 36.757 38.000 0.004 0.000 1.051 42 I HN 0.369 nan 8.210 nan 0.000 0.409 43 C N 0.745 120.028 119.300 -0.028 0.000 2.363 43 C HA -0.236 4.224 4.460 -0.000 0.000 0.274 43 C C 2.904 177.840 174.990 -0.089 0.000 1.183 43 C CA 1.298 60.296 59.018 -0.034 0.000 1.771 43 C CB -1.388 26.342 27.740 -0.016 0.000 2.059 43 C HN 0.584 nan 8.230 nan 0.000 0.455 44 L N 1.597 122.726 121.223 -0.158 0.000 2.137 44 L HA -0.182 4.158 4.340 -0.000 0.000 0.213 44 L C 2.502 179.200 176.870 -0.287 0.000 1.085 44 L CA 2.235 56.887 54.840 -0.313 0.000 0.760 44 L CB -0.904 40.872 42.059 -0.472 0.000 0.893 44 L HN 0.367 nan 8.230 nan 0.000 0.434 45 R N -0.467 119.914 120.500 -0.199 0.000 2.062 45 R HA -0.120 4.220 4.340 -0.000 0.000 0.229 45 R C 2.206 178.427 176.300 -0.132 0.000 1.128 45 R CA 1.506 57.481 56.100 -0.209 0.000 0.960 45 R CB -0.272 29.965 30.300 -0.106 0.000 0.855 45 R HN 0.526 nan 8.270 nan 0.000 0.432 46 E N 0.503 120.703 120.200 -0.001 0.000 2.118 46 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 46 E C 2.017 178.635 176.600 0.030 0.000 0.992 46 E CA 1.467 57.913 56.400 0.077 0.000 0.804 46 E CB -0.066 29.658 29.700 0.041 0.000 0.741 46 E HN 0.373 nan 8.360 nan 0.000 0.458 47 L N 0.367 121.561 121.223 -0.049 0.000 1.988 47 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 47 L C 2.666 179.497 176.870 -0.065 0.000 1.071 47 L CA 1.008 55.816 54.840 -0.053 0.000 0.744 47 L CB -0.643 41.359 42.059 -0.094 0.000 0.893 47 L HN 0.149 nan 8.230 nan 0.000 0.433 48 A N -0.662 122.063 122.820 -0.158 0.000 1.971 48 A HA -0.291 4.029 4.320 -0.000 0.000 0.222 48 A C 2.112 179.617 177.584 -0.132 0.000 1.182 48 A CA 1.956 53.886 52.037 -0.180 0.000 0.649 48 A CB -0.889 17.933 19.000 -0.298 0.000 0.818 48 A HN 0.475 nan 8.150 nan 0.000 0.458 49 H N -0.445 118.601 119.070 -0.040 0.000 2.333 49 H HA 0.018 4.574 4.556 -0.000 0.000 0.302 49 H C 1.584 176.902 175.328 -0.017 0.000 1.075 49 H CA 1.565 57.597 56.048 -0.026 0.000 1.348 49 H CB -0.204 29.541 29.762 -0.028 0.000 1.393 49 H HN 0.524 nan 8.280 nan 0.000 0.509 50 K N 0.219 120.685 120.400 0.111 0.000 2.555 50 K HA 0.014 4.334 4.320 -0.000 0.000 0.193 50 K C 1.185 177.810 176.600 0.040 0.000 1.032 50 K CA 0.438 56.760 56.287 0.060 0.000 1.004 50 K CB 0.241 32.765 32.500 0.041 0.000 0.804 50 K HN 0.416 nan 8.250 nan 0.000 0.496 51 G N 1.783 110.603 108.800 0.034 0.000 2.205 51 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.269 51 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.269 51 G C 0.511 175.428 174.900 0.029 0.000 0.977 51 G CA 0.552 45.667 45.100 0.026 0.000 0.652 51 G HN 0.491 nan 8.290 nan 0.000 0.539 52 Q N -0.450 119.366 119.800 0.027 0.000 2.536 52 Q HA 0.248 4.588 4.340 -0.000 0.000 0.207 52 Q C 0.283 176.316 176.000 0.055 0.000 0.940 52 Q CA 0.450 56.274 55.803 0.035 0.000 1.020 52 Q CB -0.199 28.556 28.738 0.028 0.000 1.019 52 Q HN 0.588 nan 8.270 nan 0.000 0.554 53 L N 0.921 122.184 121.223 0.066 0.000 2.471 53 L HA 0.370 4.710 4.340 -0.000 0.000 0.263 53 L C -2.429 174.521 176.870 0.133 0.000 0.985 53 L CA -2.170 52.751 54.840 0.135 0.000 0.868 53 L CB 1.732 43.864 42.059 0.121 0.000 1.203 53 L HN -0.137 nan 8.230 nan 0.000 0.429 54 P HA 0.025 nan 4.420 nan 0.000 0.261 54 P C 0.973 178.342 177.300 0.115 0.000 1.173 54 P CA 1.146 64.303 63.100 0.096 0.000 0.760 54 P CB 0.873 32.617 31.700 0.073 0.000 0.783 55 G N 1.953 110.803 108.800 0.083 0.000 2.779 55 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.230 55 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.230 55 G C 0.241 175.188 174.900 0.080 0.000 1.243 55 G CA 0.173 45.321 45.100 0.079 0.000 0.769 55 G HN 0.578 nan 8.290 nan 0.000 0.516 56 V N 3.084 123.066 119.914 0.113 0.000 2.613 56 V HA 0.197 4.317 4.120 -0.000 0.000 0.289 56 V C 1.079 177.195 176.094 0.037 0.000 0.985 56 V CA 1.556 63.909 62.300 0.088 0.000 1.181 56 V CB 0.116 31.997 31.823 0.096 0.000 0.883 56 V HN 0.709 nan 8.190 nan 0.000 0.465 57 R N 4.435 124.951 120.500 0.027 0.000 2.828 57 R HA 0.370 4.710 4.340 -0.000 0.000 0.264 57 R C 0.313 176.618 176.300 0.009 0.000 1.022 57 R CA -1.141 54.971 56.100 0.021 0.000 1.021 57 R CB 0.855 31.174 30.300 0.032 0.000 1.163 57 R HN 0.397 nan 8.270 nan 0.000 0.494 58 K N 2.441 122.849 120.400 0.012 0.000 2.360 58 K HA 0.075 4.395 4.320 -0.000 0.000 0.225 58 K C -0.888 175.732 176.600 0.034 0.000 1.246 58 K CA 0.122 56.414 56.287 0.010 0.000 1.198 58 K CB -0.769 31.747 32.500 0.027 0.000 1.348 58 K HN 0.640 nan 8.250 nan 0.000 0.232 59 A N 1.750 124.598 122.820 0.047 0.000 2.583 59 A HA -0.032 4.288 4.320 -0.000 0.000 0.249 59 A C 0.309 177.957 177.584 0.107 0.000 1.035 59 A CA 0.687 52.791 52.037 0.112 0.000 0.777 59 A CB -0.012 19.081 19.000 0.156 0.000 0.942 59 A HN 0.482 nan 8.150 nan 0.000 0.516 60 S N 3.535 119.327 115.700 0.153 0.000 2.750 60 S HA 0.630 5.100 4.470 -0.000 0.000 0.276 60 S C -0.917 173.812 174.600 0.215 0.000 1.165 60 S CA -0.286 57.974 58.200 0.100 0.000 1.047 60 S CB 0.236 63.466 63.200 0.050 0.000 1.056 60 S HN 1.506 nan 8.310 nan 0.000 0.481 61 W N 0.000 121.298 121.300 -0.003 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.344 57.345 -0.002 0.000 1.226 61 W CB 0.000 29.458 29.460 -0.003 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535