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 3ms0_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 0.000 177.597 177.584 0.022 0.000 1.274 2 A CA 0.000 52.046 52.037 0.016 0.000 0.836 2 A CB 0.000 19.009 19.000 0.015 0.000 0.831 3 R N 0.631 121.144 120.500 0.023 0.000 2.119 3 R HA 0.139 4.479 4.340 -0.000 0.000 0.202 3 R C 1.805 178.124 176.300 0.032 0.000 1.114 3 R CA 1.120 57.237 56.100 0.028 0.000 1.089 3 R CB -0.032 30.282 30.300 0.024 0.000 1.000 3 R HN 0.394 nan 8.270 nan 0.000 0.487 4 K N 1.049 121.464 120.400 0.025 0.000 2.001 4 K HA 0.069 4.389 4.320 -0.000 0.000 0.208 4 K C 1.750 178.365 176.600 0.025 0.000 1.048 4 K CA 1.869 58.170 56.287 0.023 0.000 0.932 4 K CB -0.429 32.081 32.500 0.017 0.000 0.715 4 K HN 0.233 nan 8.250 nan 0.000 0.437 5 A N 0.525 123.359 122.820 0.024 0.000 2.070 5 A HA -0.087 4.233 4.320 -0.000 0.000 0.220 5 A C 2.194 179.800 177.584 0.037 0.000 1.159 5 A CA 1.247 53.299 52.037 0.025 0.000 0.656 5 A CB -0.546 18.467 19.000 0.021 0.000 0.800 5 A HN 0.373 nan 8.150 nan 0.000 0.453 6 L N -0.393 120.859 121.223 0.050 0.000 2.095 6 L HA -0.080 4.260 4.340 -0.000 0.000 0.204 6 L C 2.432 179.359 176.870 0.094 0.000 1.080 6 L CA 1.402 56.292 54.840 0.083 0.000 0.759 6 L CB -0.308 41.805 42.059 0.089 0.000 0.914 6 L HN 0.625 nan 8.230 nan 0.000 0.439 7 I N -2.430 118.180 120.570 0.066 0.000 2.567 7 I HA -0.210 3.960 4.170 -0.000 0.000 0.257 7 I C 2.088 178.213 176.117 0.014 0.000 1.184 7 I CA 1.454 62.782 61.300 0.046 0.000 1.451 7 I CB -0.432 37.590 38.000 0.037 0.000 1.089 7 I HN 0.094 nan 8.210 nan 0.000 0.441 8 E N 1.402 121.612 120.200 0.017 0.000 2.122 8 E HA -0.141 4.209 4.350 -0.000 0.000 0.190 8 E C 2.163 178.761 176.600 -0.004 0.000 0.977 8 E CA 0.985 57.386 56.400 0.002 0.000 0.820 8 E CB -0.167 29.536 29.700 0.006 0.000 0.770 8 E HN 0.587 nan 8.360 nan 0.000 0.462 9 K N -0.333 120.077 120.400 0.017 0.000 2.217 9 K HA -0.010 4.310 4.320 -0.000 0.000 0.202 9 K C 1.793 178.386 176.600 -0.011 0.000 1.051 9 K CA 0.944 57.243 56.287 0.021 0.000 0.952 9 K CB -0.064 32.473 32.500 0.062 0.000 0.736 9 K HN 0.144 nan 8.250 nan 0.000 0.453 10 A N 1.253 124.039 122.820 -0.056 0.000 2.067 10 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 10 A C 1.454 178.893 177.584 -0.242 0.000 1.158 10 A CA 1.186 53.048 52.037 -0.292 0.000 0.661 10 A CB -0.095 18.680 19.000 -0.374 0.000 0.801 10 A HN 0.303 nan 8.150 nan 0.000 0.452 11 K N -1.297 119.028 120.400 -0.124 0.000 2.374 11 K HA 0.155 4.475 4.320 -0.000 0.000 0.196 11 K C 1.825 178.384 176.600 -0.067 0.000 1.023 11 K CA 0.079 56.310 56.287 -0.093 0.000 1.103 11 K CB 0.297 32.760 32.500 -0.062 0.000 0.848 11 K HN 0.297 nan 8.250 nan 0.000 0.528 12 R N 1.085 121.549 120.500 -0.060 0.000 2.056 12 R HA -0.021 4.319 4.340 -0.000 0.000 0.227 12 R C -0.040 176.233 176.300 -0.046 0.000 1.149 12 R CA 1.610 57.684 56.100 -0.042 0.000 0.937 12 R CB -0.228 30.055 30.300 -0.030 0.000 0.835 12 R HN 0.001 nan 8.270 nan 0.000 0.430 13 T N 0.780 115.305 114.554 -0.049 0.000 3.580 13 T HA -0.098 4.252 4.350 -0.000 0.000 0.402 13 T C -2.032 172.636 174.700 -0.053 0.000 0.765 13 T CA 0.504 62.578 62.100 -0.044 0.000 2.064 13 T CB -0.869 67.976 68.868 -0.039 0.000 1.724 13 T HN 0.448 nan 8.240 nan 0.000 0.719 14 P HA 0.062 nan 4.420 nan 0.000 0.213 14 P C 1.251 178.459 177.300 -0.153 0.000 1.176 14 P CA 0.812 63.857 63.100 -0.091 0.000 0.894 14 P CB 0.362 32.010 31.700 -0.086 0.000 0.771 15 K N -0.245 120.010 120.400 -0.241 0.000 3.015 15 K HA 0.201 4.521 4.320 -0.000 0.000 0.340 15 K C 1.182 177.556 176.600 -0.377 0.000 1.002 15 K CA -0.242 55.737 56.287 -0.513 0.000 1.190 15 K CB -0.879 31.123 32.500 -0.830 0.000 1.241 15 K HN -0.021 nan 8.250 nan 0.000 0.507 16 F N 1.684 121.644 119.950 0.016 0.000 2.587 16 F HA -0.040 4.487 4.527 -0.000 0.000 0.327 16 F C 1.880 177.691 175.800 0.019 0.000 1.232 16 F CA -0.025 57.985 58.000 0.016 0.000 1.353 16 F CB -0.189 38.821 39.000 0.017 0.000 1.156 16 F HN 0.436 nan 8.300 nan 0.000 0.599 17 K N -0.801 119.725 120.400 0.211 0.000 2.439 17 K HA 0.055 4.375 4.320 -0.000 0.000 0.197 17 K C 0.392 177.066 176.600 0.123 0.000 1.041 17 K CA 0.942 57.300 56.287 0.118 0.000 0.970 17 K CB -0.411 32.140 32.500 0.085 0.000 0.773 17 K HN 0.402 nan 8.250 nan 0.000 0.479 18 V N 2.027 122.040 119.914 0.165 0.000 3.351 18 V HA 0.132 4.252 4.120 -0.000 0.000 0.364 18 V C 0.857 177.051 176.094 0.167 0.000 1.219 18 V CA 0.300 62.684 62.300 0.141 0.000 1.382 18 V CB -1.310 30.579 31.823 0.111 0.000 1.203 18 V HN 0.373 nan 8.190 nan 0.000 0.448 19 R N 0.181 120.782 120.500 0.168 0.000 2.591 19 R HA 0.308 4.648 4.340 -0.000 0.000 0.288 19 R C 1.314 177.730 176.300 0.193 0.000 0.947 19 R CA 0.497 56.722 56.100 0.208 0.000 1.085 19 R CB 0.599 30.992 30.300 0.156 0.000 1.618 19 R HN 0.347 nan 8.270 nan 0.000 0.524 20 A N 2.192 125.058 122.820 0.077 0.000 2.810 20 A HA 0.093 4.413 4.320 -0.000 0.000 0.247 20 A C 0.192 177.730 177.584 -0.076 0.000 1.576 20 A CA -0.340 51.664 52.037 -0.055 0.000 1.294 20 A CB -1.254 17.726 19.000 -0.034 0.000 0.976 20 A HN 0.336 nan 8.150 nan 0.000 0.631 21 Y N -0.617 119.698 120.300 0.024 0.000 2.641 21 Y HA 0.305 4.855 4.550 -0.000 0.000 0.351 21 Y C 0.966 176.880 175.900 0.022 0.000 1.269 21 Y CA -0.376 57.738 58.100 0.022 0.000 1.485 21 Y CB -0.705 37.767 38.460 0.020 0.000 1.364 21 Y HN 0.315 nan 8.280 nan 0.000 0.651 22 T N 0.684 115.332 114.554 0.157 0.000 2.932 22 T HA 0.385 4.735 4.350 -0.000 0.000 0.312 22 T C -0.354 174.411 174.700 0.108 0.000 1.071 22 T CA -0.596 61.552 62.100 0.080 0.000 1.128 22 T CB 0.917 69.845 68.868 0.101 0.000 0.984 22 T HN 0.935 nan 8.240 nan 0.000 0.549 23 R N 1.896 122.412 120.500 0.027 0.000 2.518 23 R HA 0.402 4.742 4.340 -0.000 0.000 0.287 23 R C -0.613 175.717 176.300 0.050 0.000 1.135 23 R CA -0.593 55.536 56.100 0.049 0.000 0.967 23 R CB 0.613 30.878 30.300 -0.059 0.000 1.212 23 R HN 1.034 nan 8.270 nan 0.000 0.422 24 C N 4.393 123.741 119.300 0.080 0.000 2.634 24 C HA 0.179 4.639 4.460 -0.000 0.000 0.417 24 C C 1.583 176.607 174.990 0.058 0.000 1.334 24 C CA -0.177 58.890 59.018 0.081 0.000 1.829 24 C CB -0.235 27.559 27.740 0.090 0.000 2.665 24 C HN 0.729 nan 8.230 nan 0.000 0.614 25 V N 6.644 126.592 119.914 0.057 0.000 2.300 25 V HA -0.031 4.089 4.120 -0.000 0.000 0.241 25 V C 2.607 178.725 176.094 0.040 0.000 1.034 25 V CA 1.373 63.697 62.300 0.040 0.000 1.021 25 V CB -0.999 30.846 31.823 0.037 0.000 0.662 25 V HN 0.872 nan 8.190 nan 0.000 0.458 26 R N 0.611 121.140 120.500 0.048 0.000 2.256 26 R HA -0.216 4.124 4.340 -0.000 0.000 0.216 26 R C 2.195 178.516 176.300 0.036 0.000 1.080 26 R CA 2.445 58.569 56.100 0.041 0.000 0.848 26 R CB -0.979 29.347 30.300 0.044 0.000 0.794 26 R HN 0.664 nan 8.270 nan 0.000 0.438 27 C N -0.610 118.713 119.300 0.039 0.000 2.613 27 C HA 0.388 4.848 4.460 -0.000 0.000 0.273 27 C C 1.153 176.167 174.990 0.040 0.000 1.304 27 C CA -0.486 58.553 59.018 0.035 0.000 1.702 27 C CB -1.039 26.721 27.740 0.033 0.000 1.792 27 C HN 0.785 nan 8.230 nan 0.000 0.588 28 G N 1.775 110.603 108.800 0.046 0.000 2.372 28 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.297 28 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.297 28 G C -0.036 174.901 174.900 0.062 0.000 1.005 28 G CA 0.419 45.550 45.100 0.051 0.000 1.173 28 G HN 0.924 nan 8.290 nan 0.000 0.511 29 R N 0.047 120.588 120.500 0.069 0.000 2.490 29 R HA 0.654 4.994 4.340 -0.000 0.000 0.278 29 R C 1.651 178.008 176.300 0.095 0.000 1.069 29 R CA 0.328 56.471 56.100 0.072 0.000 1.080 29 R CB 0.551 30.892 30.300 0.067 0.000 1.030 29 R HN 0.525 nan 8.270 nan 0.000 0.491 30 A N 4.767 127.639 122.820 0.087 0.000 1.970 30 A HA -0.005 4.314 4.320 -0.000 0.000 0.216 30 A C 0.434 178.072 177.584 0.090 0.000 1.170 30 A CA 0.989 53.089 52.037 0.105 0.000 0.645 30 A CB -0.188 18.839 19.000 0.044 0.000 0.816 30 A HN 0.808 nan 8.150 nan 0.000 0.447 31 R N -4.047 116.489 120.500 0.059 0.000 2.987 31 R HA 0.667 5.007 4.340 -0.000 0.000 0.248 31 R C 0.098 176.420 176.300 0.036 0.000 1.264 31 R CA -0.126 55.997 56.100 0.039 0.000 1.026 31 R CB 0.530 30.836 30.300 0.011 0.000 1.286 31 R HN 0.034 nan 8.270 nan 0.000 0.483 32 S N -1.290 114.411 115.700 0.002 0.000 3.521 32 S HA -0.113 4.357 4.470 -0.000 0.000 0.328 32 S C -0.145 174.462 174.600 0.012 0.000 1.165 32 S CA 0.884 59.071 58.200 -0.020 0.000 0.941 32 S CB -1.246 61.973 63.200 0.031 0.000 0.951 32 S HN 0.401 nan 8.310 nan 0.000 0.539 33 V N 2.636 122.566 119.914 0.026 0.000 2.372 33 V HA 0.243 4.363 4.120 -0.000 0.000 0.261 33 V C 0.372 176.519 176.094 0.089 0.000 1.055 33 V CA -0.397 61.965 62.300 0.105 0.000 0.930 33 V CB -0.346 31.542 31.823 0.108 0.000 1.031 33 V HN 0.371 nan 8.190 nan 0.000 0.479 34 Y N 4.597 124.971 120.300 0.124 0.000 2.511 34 Y HA 0.122 4.672 4.550 -0.000 0.000 0.332 34 Y C 1.677 177.688 175.900 0.185 0.000 1.177 34 Y CA 0.083 58.285 58.100 0.169 0.000 1.422 34 Y CB 0.470 39.072 38.460 0.237 0.000 1.271 34 Y HN 0.511 nan 8.280 nan 0.000 0.550 35 R N 1.892 122.565 120.500 0.289 0.000 2.093 35 R HA -0.135 4.205 4.340 -0.000 0.000 0.224 35 R C 1.834 178.268 176.300 0.223 0.000 1.101 35 R CA 1.236 57.458 56.100 0.203 0.000 0.979 35 R CB -0.341 30.044 30.300 0.141 0.000 0.877 35 R HN 0.728 nan 8.270 nan 0.000 0.441 36 F N 0.929 120.973 119.950 0.157 0.000 2.046 36 F HA -0.223 4.304 4.527 -0.000 0.000 0.297 36 F C 1.730 177.525 175.800 -0.009 0.000 1.123 36 F CA 1.632 59.665 58.000 0.056 0.000 1.199 36 F CB -0.301 38.738 39.000 0.065 0.000 0.972 36 F HN -0.157 nan 8.300 nan 0.000 0.474 37 F N 0.432 120.571 119.950 0.315 0.000 2.367 37 F HA 0.168 4.695 4.527 -0.000 0.000 0.298 37 F C 2.180 178.015 175.800 0.058 0.000 1.094 37 F CA 1.223 59.304 58.000 0.134 0.000 1.409 37 F CB -0.653 38.461 39.000 0.190 0.000 1.064 37 F HN 0.237 nan 8.300 nan 0.000 0.528 38 G N 0.840 109.806 108.800 0.276 0.000 2.155 38 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 38 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 38 G C 0.173 175.183 174.900 0.184 0.000 0.983 38 G CA 0.412 45.616 45.100 0.173 0.000 0.676 38 G HN 0.294 nan 8.290 nan 0.000 0.528 39 L N -0.295 121.080 121.223 0.252 0.000 2.304 39 L HA 0.691 5.031 4.340 -0.000 0.000 0.268 39 L C 1.639 178.632 176.870 0.205 0.000 1.010 39 L CA -0.956 53.993 54.840 0.182 0.000 0.813 39 L CB 1.428 43.566 42.059 0.133 0.000 1.315 39 L HN 0.457 nan 8.230 nan 0.000 0.445 40 C N -0.599 118.787 119.300 0.145 0.000 2.500 40 C HA 0.330 4.790 4.460 -0.000 0.000 0.367 40 C C 1.889 176.972 174.990 0.156 0.000 1.283 40 C CA -0.712 58.400 59.018 0.156 0.000 2.456 40 C CB 0.811 28.611 27.740 0.100 0.000 2.457 40 C HN 0.992 nan 8.230 nan 0.000 0.632 41 R N 1.381 122.002 120.500 0.202 0.000 2.127 41 R HA -0.102 4.238 4.340 -0.000 0.000 0.238 41 R C 1.531 177.865 176.300 0.057 0.000 1.134 41 R CA 1.523 57.728 56.100 0.176 0.000 0.975 41 R CB -0.527 29.903 30.300 0.216 0.000 0.865 41 R HN 0.710 nan 8.270 nan 0.000 0.447 42 I N 2.486 123.089 120.570 0.056 0.000 2.110 42 I HA -0.235 3.935 4.170 -0.000 0.000 0.236 42 I C 2.957 179.084 176.117 0.016 0.000 1.068 42 I CA 1.206 62.527 61.300 0.034 0.000 1.333 42 I CB -1.595 36.426 38.000 0.035 0.000 1.054 42 I HN 0.444 nan 8.210 nan 0.000 0.402 43 C N 0.739 120.049 119.300 0.017 0.000 2.422 43 C HA -0.063 4.397 4.460 -0.000 0.000 0.286 43 C C 2.681 177.649 174.990 -0.037 0.000 1.412 43 C CA -0.207 58.814 59.018 0.006 0.000 1.786 43 C CB -1.789 25.964 27.740 0.021 0.000 1.835 43 C HN 0.546 nan 8.230 nan 0.000 0.533 44 L N 1.899 123.073 121.223 -0.081 0.000 1.994 44 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 44 L C 2.922 179.667 176.870 -0.209 0.000 1.071 44 L CA 2.192 56.894 54.840 -0.230 0.000 0.745 44 L CB -1.109 40.757 42.059 -0.322 0.000 0.892 44 L HN 0.357 nan 8.230 nan 0.000 0.431 45 R N -0.625 119.805 120.500 -0.116 0.000 2.092 45 R HA -0.138 4.202 4.340 -0.000 0.000 0.231 45 R C 2.125 178.465 176.300 0.068 0.000 1.119 45 R CA 1.474 57.537 56.100 -0.063 0.000 0.970 45 R CB -0.142 30.172 30.300 0.023 0.000 0.864 45 R HN 0.579 nan 8.270 nan 0.000 0.440 46 E N 0.483 120.722 120.200 0.065 0.000 2.038 46 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 46 E C 2.071 178.713 176.600 0.069 0.000 1.000 46 E CA 1.676 58.129 56.400 0.088 0.000 0.803 46 E CB -0.195 29.527 29.700 0.038 0.000 0.750 46 E HN 0.345 nan 8.360 nan 0.000 0.448 47 L N 0.660 121.887 121.223 0.008 0.000 2.046 47 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 47 L C 2.664 179.525 176.870 -0.015 0.000 1.077 47 L CA 0.944 55.785 54.840 0.001 0.000 0.747 47 L CB -0.591 41.460 42.059 -0.013 0.000 0.896 47 L HN 0.147 nan 8.230 nan 0.000 0.432 48 A N -0.613 122.154 122.820 -0.088 0.000 1.917 48 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 48 A C 2.153 179.654 177.584 -0.139 0.000 1.182 48 A CA 1.683 53.630 52.037 -0.150 0.000 0.633 48 A CB -0.862 17.977 19.000 -0.269 0.000 0.819 48 A HN 0.452 nan 8.150 nan 0.000 0.448 49 H N -0.319 118.732 119.070 -0.032 0.000 2.389 49 H HA -0.038 4.518 4.556 -0.000 0.000 0.299 49 H C 1.756 177.078 175.328 -0.010 0.000 1.081 49 H CA 1.516 57.552 56.048 -0.020 0.000 1.345 49 H CB -0.024 29.725 29.762 -0.022 0.000 1.393 49 H HN 0.359 nan 8.280 nan 0.000 0.520 50 K N -0.141 120.323 120.400 0.106 0.000 2.148 50 K HA -0.045 4.275 4.320 -0.000 0.000 0.204 50 K C 1.447 178.073 176.600 0.042 0.000 1.050 50 K CA 0.899 57.223 56.287 0.063 0.000 0.942 50 K CB -0.047 32.482 32.500 0.048 0.000 0.724 50 K HN 0.547 nan 8.250 nan 0.000 0.446 51 G N 1.119 109.937 108.800 0.031 0.000 2.159 51 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.227 51 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.227 51 G C 0.576 175.497 174.900 0.035 0.000 0.986 51 G CA 0.338 45.454 45.100 0.027 0.000 0.651 51 G HN 0.395 nan 8.290 nan 0.000 0.523 52 Q N -0.465 119.359 119.800 0.039 0.000 2.482 52 Q HA 0.281 4.621 4.340 -0.000 0.000 0.209 52 Q C 0.760 176.809 176.000 0.080 0.000 0.961 52 Q CA 0.404 56.237 55.803 0.051 0.000 0.945 52 Q CB 0.149 28.914 28.738 0.046 0.000 1.012 52 Q HN 0.590 nan 8.270 nan 0.000 0.515 53 L N 2.294 123.569 121.223 0.088 0.000 2.313 53 L HA 0.388 4.728 4.340 -0.000 0.000 0.273 53 L C -2.358 174.599 176.870 0.146 0.000 1.028 53 L CA -2.117 52.824 54.840 0.168 0.000 0.871 53 L CB 0.587 42.739 42.059 0.156 0.000 1.242 53 L HN -0.212 nan 8.230 nan 0.000 0.434 54 P HA 0.064 nan 4.420 nan 0.000 0.265 54 P C 1.037 178.398 177.300 0.102 0.000 1.193 54 P CA 0.587 63.739 63.100 0.088 0.000 0.765 54 P CB 0.945 32.683 31.700 0.063 0.000 0.823 55 G N 1.658 110.501 108.800 0.072 0.000 2.220 55 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.269 55 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.269 55 G C 0.192 175.135 174.900 0.073 0.000 0.977 55 G CA 0.142 45.280 45.100 0.064 0.000 0.634 55 G HN 0.527 nan 8.290 nan 0.000 0.539 56 V N 2.410 122.383 119.914 0.098 0.000 2.276 56 V HA 0.419 4.539 4.120 -0.000 0.000 0.249 56 V C 0.964 177.070 176.094 0.020 0.000 1.160 56 V CA 0.069 62.417 62.300 0.080 0.000 1.042 56 V CB 0.486 32.380 31.823 0.119 0.000 1.224 56 V HN 0.520 nan 8.190 nan 0.000 0.496 57 R N 3.018 123.528 120.500 0.016 0.000 2.596 57 R HA 0.390 4.730 4.340 -0.000 0.000 0.267 57 R C 0.260 176.554 176.300 -0.010 0.000 1.026 57 R CA -1.003 55.099 56.100 0.003 0.000 1.087 57 R CB 0.778 31.090 30.300 0.019 0.000 1.132 57 R HN 0.333 nan 8.270 nan 0.000 0.531 58 K N 1.862 122.250 120.400 -0.020 0.000 2.412 58 K HA 0.079 4.399 4.320 -0.000 0.000 0.284 58 K C -1.051 175.557 176.600 0.013 0.000 1.046 58 K CA 0.225 56.495 56.287 -0.029 0.000 0.999 58 K CB 0.585 33.067 32.500 -0.031 0.000 0.941 58 K HN 0.659 nan 8.250 nan 0.000 0.474 59 A N 3.513 126.347 122.820 0.024 0.000 2.450 59 A HA 0.352 4.672 4.320 -0.000 0.000 0.255 59 A C -0.515 177.074 177.584 0.008 0.000 1.096 59 A CA -0.012 52.091 52.037 0.110 0.000 0.778 59 A CB 0.298 19.420 19.000 0.203 0.000 1.031 59 A HN 0.623 nan 8.150 nan 0.000 0.494 60 S N 1.508 117.274 115.700 0.109 0.000 2.649 60 S HA 0.633 5.103 4.470 -0.000 0.000 0.274 60 S C -1.031 173.678 174.600 0.183 0.000 1.176 60 S CA -0.473 57.721 58.200 -0.010 0.000 0.988 60 S CB 0.677 63.875 63.200 -0.003 0.000 1.071 60 S HN 1.226 nan 8.310 nan 0.000 0.478 61 W N 0.000 121.296 121.300 -0.006 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.342 57.345 -0.005 0.000 1.226 61 W CB 0.000 29.456 29.460 -0.006 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535