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 2v46_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 0.372 120.881 120.500 0.016 0.000 2.517 3 R HA 0.214 4.554 4.340 -0.000 0.000 0.265 3 R C 1.373 177.685 176.300 0.021 0.000 0.921 3 R CA 0.624 56.736 56.100 0.020 0.000 1.054 3 R CB 0.196 30.507 30.300 0.018 0.000 1.340 3 R HN 0.434 nan 8.270 nan 0.000 0.551 4 K N 0.792 121.202 120.400 0.017 0.000 2.102 4 K HA 0.267 4.587 4.320 -0.000 0.000 0.208 4 K C 1.685 178.294 176.600 0.016 0.000 1.027 4 K CA 1.594 57.890 56.287 0.015 0.000 0.958 4 K CB -0.424 32.082 32.500 0.011 0.000 0.819 4 K HN 0.066 nan 8.250 nan 0.000 0.453 5 A N 1.176 124.005 122.820 0.014 0.000 1.984 5 A HA -0.259 4.061 4.320 -0.000 0.000 0.224 5 A C 2.224 179.820 177.584 0.020 0.000 1.256 5 A CA 2.316 54.362 52.037 0.014 0.000 0.679 5 A CB -1.005 18.003 19.000 0.014 0.000 0.829 5 A HN 0.365 nan 8.150 nan 0.000 0.483 6 L N -0.735 120.506 121.223 0.030 0.000 2.145 6 L HA -0.002 4.338 4.340 -0.000 0.000 0.201 6 L C 2.490 179.383 176.870 0.038 0.000 1.075 6 L CA 1.039 55.907 54.840 0.047 0.000 0.773 6 L CB -0.512 41.591 42.059 0.074 0.000 0.936 6 L HN 0.643 nan 8.230 nan 0.000 0.451 7 I N -1.880 118.711 120.570 0.035 0.000 2.462 7 I HA -0.325 3.845 4.170 -0.000 0.000 0.259 7 I C 1.757 177.877 176.117 0.005 0.000 1.156 7 I CA 1.631 62.947 61.300 0.026 0.000 1.417 7 I CB -0.491 37.523 38.000 0.023 0.000 1.088 7 I HN 0.390 nan 8.210 nan 0.000 0.442 8 E N 1.429 121.630 120.200 0.001 0.000 2.099 8 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 8 E C 2.024 178.608 176.600 -0.028 0.000 0.962 8 E CA 0.299 56.692 56.400 -0.011 0.000 0.826 8 E CB -0.079 29.618 29.700 -0.005 0.000 0.788 8 E HN 0.410 nan 8.360 nan 0.000 0.461 9 K N 1.060 121.449 120.400 -0.019 0.000 2.442 9 K HA -0.121 4.199 4.320 -0.000 0.000 0.199 9 K C 1.856 178.397 176.600 -0.098 0.000 1.044 9 K CA 0.817 57.084 56.287 -0.033 0.000 0.941 9 K CB -0.010 32.491 32.500 0.002 0.000 0.759 9 K HN 0.070 nan 8.250 nan 0.000 0.472 10 A N 1.081 123.832 122.820 -0.115 0.000 1.929 10 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 10 A C 1.687 179.148 177.584 -0.205 0.000 1.176 10 A CA 1.296 53.182 52.037 -0.251 0.000 0.628 10 A CB -0.084 18.829 19.000 -0.145 0.000 0.816 10 A HN 0.293 nan 8.150 nan 0.000 0.444 11 K N -0.331 120.003 120.400 -0.111 0.000 2.044 11 K HA 0.053 4.373 4.320 -0.000 0.000 0.204 11 K C 0.337 176.894 176.600 -0.072 0.000 1.045 11 K CA 0.322 56.561 56.287 -0.080 0.000 0.951 11 K CB -0.072 32.400 32.500 -0.046 0.000 0.738 11 K HN 0.205 nan 8.250 nan 0.000 0.443 12 R N 2.069 122.534 120.500 -0.058 0.000 2.507 12 R HA -0.002 4.338 4.340 -0.000 0.000 0.341 12 R C -0.310 175.959 176.300 -0.051 0.000 0.960 12 R CA 0.468 56.544 56.100 -0.042 0.000 1.032 12 R CB -0.083 30.200 30.300 -0.028 0.000 0.933 12 R HN 0.116 nan 8.270 nan 0.000 0.418 13 T N 3.656 118.188 114.554 -0.036 0.000 3.308 13 T HA 0.115 4.465 4.350 -0.000 0.000 0.270 13 T C -1.438 173.268 174.700 0.010 0.000 0.992 13 T CA -0.765 61.318 62.100 -0.027 0.000 0.931 13 T CB 0.604 69.454 68.868 -0.031 0.000 1.142 13 T HN 0.495 nan 8.240 nan 0.000 0.525 14 P HA 0.006 nan 4.420 nan 0.000 0.229 14 P C 0.508 177.859 177.300 0.085 0.000 1.150 14 P CA 0.677 63.800 63.100 0.039 0.000 0.765 14 P CB 0.423 32.140 31.700 0.028 0.000 0.783 15 K N 0.071 120.521 120.400 0.084 0.000 2.240 15 K HA 0.323 4.643 4.320 -0.000 0.000 0.237 15 K C 1.022 177.804 176.600 0.303 0.000 1.027 15 K CA -1.143 55.247 56.287 0.171 0.000 0.937 15 K CB 0.080 32.550 32.500 -0.052 0.000 1.171 15 K HN 0.034 nan 8.250 nan 0.000 0.479 16 F N 1.381 121.337 119.950 0.010 0.000 2.684 16 F HA -0.201 4.326 4.527 -0.000 0.000 0.334 16 F C 1.967 177.774 175.800 0.011 0.000 1.170 16 F CA 0.032 58.038 58.000 0.011 0.000 1.376 16 F CB 0.111 39.121 39.000 0.016 0.000 1.056 16 F HN 0.507 nan 8.300 nan 0.000 0.632 17 K N -0.611 119.915 120.400 0.209 0.000 2.486 17 K HA 0.036 4.356 4.320 -0.000 0.000 0.194 17 K C 1.093 177.760 176.600 0.111 0.000 1.033 17 K CA 0.803 57.159 56.287 0.115 0.000 1.004 17 K CB -0.334 32.210 32.500 0.073 0.000 0.798 17 K HN 0.461 nan 8.250 nan 0.000 0.495 18 V N 1.950 121.956 119.914 0.154 0.000 2.244 18 V HA -0.182 3.938 4.120 -0.000 0.000 0.244 18 V C 2.041 178.195 176.094 0.100 0.000 1.042 18 V CA 1.608 63.980 62.300 0.120 0.000 1.006 18 V CB -0.622 31.283 31.823 0.138 0.000 0.641 18 V HN 0.358 nan 8.190 nan 0.000 0.446 19 R N 1.008 121.559 120.500 0.084 0.000 2.395 19 R HA 0.123 4.463 4.340 -0.000 0.000 0.203 19 R C 0.871 177.255 176.300 0.141 0.000 1.076 19 R CA 0.437 56.614 56.100 0.128 0.000 1.059 19 R CB -0.590 29.743 30.300 0.054 0.000 0.860 19 R HN 0.496 nan 8.270 nan 0.000 0.476 20 A N 1.727 124.592 122.820 0.075 0.000 2.491 20 A HA 0.212 4.532 4.320 -0.000 0.000 0.261 20 A C -0.443 177.197 177.584 0.094 0.000 1.101 20 A CA 0.030 52.068 52.037 0.002 0.000 0.772 20 A CB -0.328 18.681 19.000 0.015 0.000 1.043 20 A HN 0.406 nan 8.150 nan 0.000 0.501 21 Y N 0.097 120.400 120.300 0.005 0.000 2.519 21 Y HA 0.593 5.143 4.550 -0.000 0.000 0.336 21 Y C 0.388 176.294 175.900 0.009 0.000 1.089 21 Y CA -0.681 57.421 58.100 0.004 0.000 1.025 21 Y CB 0.105 38.564 38.460 -0.002 0.000 1.318 21 Y HN 0.755 nan 8.280 nan 0.000 0.452 22 T N 0.243 114.923 114.554 0.209 0.000 2.623 22 T HA 0.217 4.567 4.350 -0.000 0.000 0.359 22 T C -0.004 174.797 174.700 0.167 0.000 1.077 22 T CA 0.296 62.479 62.100 0.139 0.000 1.075 22 T CB 0.390 69.329 68.868 0.119 0.000 0.999 22 T HN 1.032 nan 8.240 nan 0.000 0.548 23 R N -0.101 120.464 120.500 0.108 0.000 2.518 23 R HA 0.198 4.538 4.340 -0.000 0.000 0.218 23 R C -0.402 175.945 176.300 0.077 0.000 1.120 23 R CA -0.177 55.984 56.100 0.100 0.000 0.785 23 R CB -0.529 29.807 30.300 0.060 0.000 1.442 23 R HN 1.124 nan 8.270 nan 0.000 0.325 24 C N 2.856 122.211 119.300 0.092 0.000 2.430 24 C HA 0.073 4.533 4.460 -0.000 0.000 0.393 24 C C 1.711 176.740 174.990 0.065 0.000 1.414 24 C CA 0.418 59.490 59.018 0.090 0.000 1.606 24 C CB -0.275 27.521 27.740 0.093 0.000 2.562 24 C HN 0.619 nan 8.230 nan 0.000 0.593 25 V N 6.456 126.407 119.914 0.061 0.000 2.685 25 V HA 0.028 4.148 4.120 -0.000 0.000 0.244 25 V C 2.702 178.819 176.094 0.039 0.000 1.054 25 V CA 1.108 63.434 62.300 0.044 0.000 1.076 25 V CB -1.044 30.803 31.823 0.039 0.000 0.725 25 V HN 0.897 nan 8.190 nan 0.000 0.467 26 R N 1.527 122.053 120.500 0.044 0.000 2.082 26 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 26 R C 0.963 177.281 176.300 0.030 0.000 1.136 26 R CA 2.148 58.268 56.100 0.033 0.000 0.935 26 R CB -0.631 29.687 30.300 0.030 0.000 0.842 26 R HN 0.684 nan 8.270 nan 0.000 0.430 27 C N -1.754 117.568 119.300 0.037 0.000 2.455 27 C HA 0.707 5.167 4.460 -0.000 0.000 0.320 27 C C 1.037 176.053 174.990 0.044 0.000 1.226 27 C CA -0.891 58.149 59.018 0.035 0.000 1.569 27 C CB 1.071 28.831 27.740 0.034 0.000 2.200 27 C HN 0.469 nan 8.230 nan 0.000 0.491 28 G N 2.684 111.508 108.800 0.040 0.000 3.266 28 G HA2 0.247 4.207 3.960 -0.000 0.000 0.238 28 G HA3 0.247 4.207 3.960 -0.000 0.000 0.238 28 G C 0.485 175.418 174.900 0.056 0.000 1.076 28 G CA 0.016 45.144 45.100 0.047 0.000 1.804 28 G HN 0.809 nan 8.290 nan 0.000 0.600 29 R N -0.291 120.245 120.500 0.061 0.000 2.649 29 R HA 0.591 4.931 4.340 -0.000 0.000 0.270 29 R C 1.061 177.409 176.300 0.081 0.000 1.105 29 R CA 0.398 56.536 56.100 0.063 0.000 1.193 29 R CB 1.062 31.401 30.300 0.066 0.000 1.120 29 R HN 0.106 nan 8.270 nan 0.000 0.561 30 A N 1.781 124.643 122.820 0.070 0.000 2.140 30 A HA 0.281 4.601 4.320 -0.000 0.000 0.199 30 A C -0.119 177.495 177.584 0.050 0.000 1.416 30 A CA -0.048 52.037 52.037 0.080 0.000 1.018 30 A CB 0.223 19.250 19.000 0.045 0.000 1.117 30 A HN 0.523 nan 8.150 nan 0.000 0.480 31 R N 0.562 121.083 120.500 0.035 0.000 2.573 31 R HA 0.479 4.819 4.340 -0.000 0.000 0.272 31 R C 0.224 176.546 176.300 0.037 0.000 1.009 31 R CA 0.130 56.242 56.100 0.019 0.000 1.059 31 R CB 0.545 30.851 30.300 0.010 0.000 1.112 31 R HN 0.608 nan 8.270 nan 0.000 0.517 32 S N -1.581 114.125 115.700 0.010 0.000 3.477 32 S HA -0.137 4.333 4.470 -0.000 0.000 0.371 32 S C 0.147 174.798 174.600 0.086 0.000 0.965 32 S CA 0.283 58.492 58.200 0.014 0.000 1.239 32 S CB -2.120 61.136 63.200 0.092 0.000 0.918 32 S HN 0.358 nan 8.310 nan 0.000 0.498 33 V N 0.570 120.495 119.914 0.017 0.000 3.109 33 V HA 0.702 4.822 4.120 -0.000 0.000 0.317 33 V C 0.042 176.152 176.094 0.027 0.000 1.074 33 V CA -0.791 61.596 62.300 0.144 0.000 1.033 33 V CB 0.913 32.803 31.823 0.112 0.000 1.111 33 V HN 0.539 nan 8.190 nan 0.000 0.458 34 Y N 0.635 121.035 120.300 0.166 0.000 2.361 34 Y HA 0.452 5.002 4.550 0.000 0.000 0.337 34 Y C 0.998 177.022 175.900 0.207 0.000 0.965 34 Y CA -0.890 57.342 58.100 0.219 0.000 1.091 34 Y CB 1.696 40.370 38.460 0.357 0.000 1.182 34 Y HN 0.374 nan 8.280 nan 0.000 0.450 35 R N 2.124 122.763 120.500 0.232 0.000 2.362 35 R HA -0.069 4.271 4.340 -0.000 0.000 0.204 35 R C 0.074 176.500 176.300 0.209 0.000 1.088 35 R CA 0.704 56.905 56.100 0.168 0.000 1.121 35 R CB -0.223 30.144 30.300 0.111 0.000 0.954 35 R HN 0.656 nan 8.270 nan 0.000 0.478 36 F N -1.673 118.343 119.950 0.109 0.000 2.838 36 F HA 0.204 4.731 4.527 -0.000 0.000 0.329 36 F C 0.198 175.739 175.800 -0.433 0.000 1.116 36 F CA -0.208 57.710 58.000 -0.136 0.000 1.155 36 F CB 0.784 39.719 39.000 -0.108 0.000 1.106 36 F HN -0.172 nan 8.300 nan 0.000 0.538 37 F N -1.005 119.075 119.950 0.215 0.000 3.043 37 F HA 0.270 4.797 4.527 -0.000 0.000 0.400 37 F C 1.639 177.493 175.800 0.091 0.000 1.022 37 F CA 0.242 58.319 58.000 0.130 0.000 1.005 37 F CB 0.196 39.287 39.000 0.152 0.000 1.338 37 F HN -0.153 nan 8.300 nan 0.000 0.543 38 G N 2.267 111.229 108.800 0.271 0.000 2.258 38 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.274 38 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.274 38 G C 0.010 175.022 174.900 0.187 0.000 1.021 38 G CA 0.890 46.096 45.100 0.177 0.000 0.798 38 G HN 0.326 nan 8.290 nan 0.000 0.507 39 L N -1.277 120.099 121.223 0.256 0.000 2.271 39 L HA 0.716 5.056 4.340 -0.000 0.000 0.265 39 L C 1.633 178.623 176.870 0.201 0.000 1.013 39 L CA -0.897 54.049 54.840 0.176 0.000 0.820 39 L CB 1.498 43.613 42.059 0.094 0.000 1.352 39 L HN 0.470 nan 8.230 nan 0.000 0.443 40 C N -0.818 118.557 119.300 0.125 0.000 2.555 40 C HA 0.443 4.903 4.460 -0.000 0.000 0.364 40 C C 1.846 176.917 174.990 0.134 0.000 2.249 40 C CA -0.454 58.648 59.018 0.141 0.000 1.843 40 C CB 0.883 28.672 27.740 0.081 0.000 1.954 40 C HN 0.981 nan 8.230 nan 0.000 0.458 41 R N 0.313 120.890 120.500 0.127 0.000 2.046 41 R HA 0.092 4.432 4.340 -0.000 0.000 0.223 41 R C 1.901 178.181 176.300 -0.034 0.000 1.179 41 R CA 1.019 57.166 56.100 0.077 0.000 0.952 41 R CB -0.717 29.660 30.300 0.128 0.000 0.843 41 R HN 0.593 nan 8.270 nan 0.000 0.439 42 I N 2.032 122.599 120.570 -0.005 0.000 2.179 42 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 42 I C 2.737 178.830 176.117 -0.039 0.000 1.088 42 I CA 0.684 61.972 61.300 -0.020 0.000 1.357 42 I CB -1.247 36.756 38.000 0.005 0.000 1.051 42 I HN 0.368 nan 8.210 nan 0.000 0.409 43 C N 0.753 120.036 119.300 -0.028 0.000 2.349 43 C HA -0.240 4.220 4.460 -0.000 0.000 0.274 43 C C 2.902 177.838 174.990 -0.090 0.000 1.178 43 C CA 1.336 60.333 59.018 -0.034 0.000 1.769 43 C CB -1.411 26.320 27.740 -0.015 0.000 2.047 43 C HN 0.587 nan 8.230 nan 0.000 0.448 44 L N 1.578 122.707 121.223 -0.157 0.000 2.137 44 L HA -0.186 4.154 4.340 -0.000 0.000 0.213 44 L C 2.496 179.192 176.870 -0.290 0.000 1.085 44 L CA 2.247 56.900 54.840 -0.312 0.000 0.760 44 L CB -0.898 40.881 42.059 -0.467 0.000 0.893 44 L HN 0.371 nan 8.230 nan 0.000 0.434 45 R N -0.477 119.903 120.500 -0.200 0.000 2.062 45 R HA -0.116 4.224 4.340 -0.000 0.000 0.229 45 R C 2.206 178.424 176.300 -0.137 0.000 1.128 45 R CA 1.482 57.454 56.100 -0.212 0.000 0.960 45 R CB -0.265 29.971 30.300 -0.107 0.000 0.855 45 R HN 0.523 nan 8.270 nan 0.000 0.432 46 E N 0.498 120.694 120.200 -0.007 0.000 2.118 46 E HA -0.219 4.131 4.350 -0.000 0.000 0.195 46 E C 2.004 178.619 176.600 0.024 0.000 0.992 46 E CA 1.439 57.882 56.400 0.071 0.000 0.804 46 E CB -0.057 29.665 29.700 0.038 0.000 0.741 46 E HN 0.372 nan 8.360 nan 0.000 0.458 47 L N 0.356 121.546 121.223 -0.056 0.000 1.988 47 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 47 L C 2.667 179.493 176.870 -0.073 0.000 1.071 47 L CA 1.004 55.807 54.840 -0.061 0.000 0.744 47 L CB -0.651 41.345 42.059 -0.105 0.000 0.893 47 L HN 0.149 nan 8.230 nan 0.000 0.433 48 A N -0.619 122.100 122.820 -0.168 0.000 1.971 48 A HA -0.295 4.025 4.320 -0.000 0.000 0.222 48 A C 2.116 179.617 177.584 -0.137 0.000 1.182 48 A CA 1.995 53.918 52.037 -0.189 0.000 0.649 48 A CB -0.917 17.898 19.000 -0.308 0.000 0.818 48 A HN 0.476 nan 8.150 nan 0.000 0.458 49 H N -0.432 118.611 119.070 -0.044 0.000 2.326 49 H HA 0.008 4.564 4.556 0.000 0.000 0.301 49 H C 1.590 176.907 175.328 -0.019 0.000 1.081 49 H CA 1.588 57.618 56.048 -0.028 0.000 1.334 49 H CB -0.211 29.533 29.762 -0.030 0.000 1.385 49 H HN 0.527 nan 8.280 nan 0.000 0.504 50 K N 0.206 120.671 120.400 0.108 0.000 2.555 50 K HA 0.015 4.335 4.320 -0.000 0.000 0.193 50 K C 1.188 177.810 176.600 0.038 0.000 1.032 50 K CA 0.433 56.755 56.287 0.058 0.000 1.004 50 K CB 0.237 32.760 32.500 0.039 0.000 0.804 50 K HN 0.416 nan 8.250 nan 0.000 0.496 51 G N 1.791 110.609 108.800 0.030 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 0.510 175.425 174.900 0.025 0.000 0.977 51 G CA 0.557 45.670 45.100 0.023 0.000 0.652 51 G HN 0.492 nan 8.290 nan 0.000 0.539 52 Q N -0.464 119.350 119.800 0.023 0.000 2.536 52 Q HA 0.252 4.592 4.340 -0.000 0.000 0.207 52 Q C 0.280 176.310 176.000 0.050 0.000 0.940 52 Q CA 0.446 56.268 55.803 0.031 0.000 1.020 52 Q CB -0.195 28.558 28.738 0.025 0.000 1.019 52 Q HN 0.588 nan 8.270 nan 0.000 0.554 53 L N 0.919 122.178 121.223 0.060 0.000 2.471 53 L HA 0.372 4.712 4.340 -0.000 0.000 0.263 53 L C -2.428 174.521 176.870 0.131 0.000 0.985 53 L CA -2.173 52.744 54.840 0.129 0.000 0.868 53 L CB 1.738 43.858 42.059 0.103 0.000 1.203 53 L HN -0.137 nan 8.230 nan 0.000 0.429 54 P HA 0.032 nan 4.420 nan 0.000 0.261 54 P C 0.969 178.340 177.300 0.118 0.000 1.173 54 P CA 1.125 64.284 63.100 0.098 0.000 0.760 54 P CB 0.884 32.629 31.700 0.076 0.000 0.783 55 G N 1.969 110.820 108.800 0.085 0.000 2.779 55 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.230 55 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.230 55 G C 0.241 175.189 174.900 0.081 0.000 1.243 55 G CA 0.167 45.316 45.100 0.081 0.000 0.769 55 G HN 0.577 nan 8.290 nan 0.000 0.516 56 V N 3.096 123.079 119.914 0.114 0.000 2.613 56 V HA 0.199 4.319 4.120 -0.000 0.000 0.289 56 V C 1.079 177.194 176.094 0.035 0.000 0.985 56 V CA 1.557 63.908 62.300 0.086 0.000 1.181 56 V CB 0.112 31.988 31.823 0.087 0.000 0.883 56 V HN 0.708 nan 8.190 nan 0.000 0.465 57 R N 4.420 124.936 120.500 0.026 0.000 2.828 57 R HA 0.372 4.712 4.340 -0.000 0.000 0.264 57 R C 0.314 176.618 176.300 0.008 0.000 1.022 57 R CA -1.143 54.969 56.100 0.020 0.000 1.021 57 R CB 0.855 31.174 30.300 0.032 0.000 1.163 57 R HN 0.394 nan 8.270 nan 0.000 0.494 58 K N 2.417 122.825 120.400 0.012 0.000 2.408 58 K HA 0.078 4.398 4.320 -0.000 0.000 0.231 58 K C -0.896 175.724 176.600 0.034 0.000 1.261 58 K CA 0.116 56.409 56.287 0.010 0.000 1.193 58 K CB -0.771 31.745 32.500 0.027 0.000 1.431 58 K HN 0.639 nan 8.250 nan 0.000 0.243 59 A N 1.750 124.598 122.820 0.047 0.000 2.583 59 A HA -0.033 4.287 4.320 -0.000 0.000 0.249 59 A C 0.308 177.955 177.584 0.106 0.000 1.035 59 A CA 0.688 52.792 52.037 0.111 0.000 0.777 59 A CB -0.021 19.072 19.000 0.155 0.000 0.942 59 A HN 0.481 nan 8.150 nan 0.000 0.516 60 S N 3.560 119.351 115.700 0.151 0.000 2.750 60 S HA 0.631 5.101 4.470 -0.000 0.000 0.276 60 S C -0.914 173.812 174.600 0.209 0.000 1.165 60 S CA -0.290 57.967 58.200 0.096 0.000 1.047 60 S CB 0.237 63.465 63.200 0.048 0.000 1.056 60 S HN 1.500 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