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 1voq_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 0.000 177.591 177.584 0.011 0.000 1.274 2 A CA 0.000 52.044 52.037 0.012 0.000 0.836 2 A CB 0.000 19.008 19.000 0.013 0.000 0.831 3 R N -0.259 120.248 120.500 0.013 0.000 2.822 3 R HA 0.427 4.767 4.340 -0.000 0.000 0.277 3 R C -0.462 175.846 176.300 0.013 0.000 1.102 3 R CA 0.219 56.326 56.100 0.013 0.000 1.207 3 R CB 0.218 30.527 30.300 0.014 0.000 1.139 3 R HN 0.570 nan 8.270 nan 0.000 0.557 4 K N -0.195 120.213 120.400 0.013 0.000 3.054 4 K HA 0.214 4.534 4.320 -0.000 0.000 0.203 4 K C 0.030 176.639 176.600 0.014 0.000 1.126 4 K CA -0.007 56.287 56.287 0.012 0.000 1.023 4 K CB 1.515 34.020 32.500 0.008 0.000 0.722 4 K HN 0.535 nan 8.250 nan 0.000 0.441 5 A N 0.596 123.427 122.820 0.018 0.000 2.248 5 A HA 0.120 4.440 4.320 -0.000 0.000 0.210 5 A C 0.350 177.950 177.584 0.026 0.000 1.174 5 A CA 0.706 52.756 52.037 0.020 0.000 0.750 5 A CB -0.350 18.662 19.000 0.021 0.000 0.780 5 A HN 0.340 nan 8.150 nan 0.000 0.478 6 L N -0.496 120.743 121.223 0.027 0.000 2.511 6 L HA 0.422 4.762 4.340 -0.000 0.000 0.252 6 L C -0.151 176.728 176.870 0.016 0.000 1.542 6 L CA -0.013 54.847 54.840 0.034 0.000 0.822 6 L CB 0.623 42.717 42.059 0.058 0.000 1.050 6 L HN 0.255 nan 8.230 nan 0.000 0.516 7 I N -0.902 119.670 120.570 0.004 0.000 4.670 7 I HA 0.006 4.176 4.170 -0.000 0.000 0.339 7 I C 1.998 178.106 176.117 -0.015 0.000 1.310 7 I CA 0.087 61.380 61.300 -0.012 0.000 1.288 7 I CB 0.568 38.562 38.000 -0.009 0.000 1.427 7 I HN 0.363 nan 8.210 nan 0.000 0.494 8 E N 2.998 123.196 120.200 -0.003 0.000 2.171 8 E HA -0.291 4.059 4.350 -0.000 0.000 0.197 8 E C 1.776 178.371 176.600 -0.009 0.000 0.997 8 E CA 1.388 57.787 56.400 -0.001 0.000 0.810 8 E CB -0.366 29.340 29.700 0.010 0.000 0.738 8 E HN 0.420 nan 8.360 nan 0.000 0.467 9 K N 1.662 122.053 120.400 -0.015 0.000 2.057 9 K HA -0.006 4.314 4.320 -0.000 0.000 0.206 9 K C 2.102 178.667 176.600 -0.059 0.000 1.050 9 K CA 1.326 57.593 56.287 -0.033 0.000 0.935 9 K CB -0.414 32.054 32.500 -0.055 0.000 0.715 9 K HN 0.128 nan 8.250 nan 0.000 0.439 10 A N 1.551 124.330 122.820 -0.067 0.000 2.084 10 A HA -0.118 4.202 4.320 -0.000 0.000 0.221 10 A C 0.877 178.434 177.584 -0.046 0.000 1.161 10 A CA 1.009 53.005 52.037 -0.067 0.000 0.653 10 A CB -0.382 18.584 19.000 -0.057 0.000 0.802 10 A HN 0.253 nan 8.150 nan 0.000 0.457 11 K N 0.897 121.277 120.400 -0.034 0.000 1.948 11 K HA 0.084 4.404 4.320 -0.000 0.000 0.231 11 K C 0.946 177.530 176.600 -0.027 0.000 1.136 11 K CA 0.279 56.550 56.287 -0.026 0.000 1.185 11 K CB -0.824 31.665 32.500 -0.020 0.000 1.090 11 K HN 0.507 nan 8.250 nan 0.000 0.302 12 R N -0.195 120.288 120.500 -0.029 0.000 3.794 12 R HA -0.235 4.105 4.340 -0.000 0.000 0.485 12 R C -0.595 175.688 176.300 -0.028 0.000 0.241 12 R CA 2.177 58.261 56.100 -0.028 0.000 1.522 12 R CB -1.489 28.796 30.300 -0.026 0.000 0.988 12 R HN 0.670 nan 8.270 nan 0.000 0.570 13 T N 2.262 116.801 114.554 -0.023 0.000 2.750 13 T HA 0.431 4.781 4.350 -0.000 0.000 0.286 13 T C -1.912 172.782 174.700 -0.011 0.000 0.911 13 T CA -1.050 61.041 62.100 -0.016 0.000 1.130 13 T CB 0.970 69.829 68.868 -0.016 0.000 0.873 13 T HN 0.322 nan 8.240 nan 0.000 0.536 14 P HA 0.307 nan 4.420 nan 0.000 0.282 14 P C 0.273 177.606 177.300 0.054 0.000 1.249 14 P CA -0.479 62.631 63.100 0.016 0.000 0.806 14 P CB 1.091 32.796 31.700 0.008 0.000 0.984 15 K N 0.834 121.278 120.400 0.073 0.000 1.850 15 K HA -0.224 4.096 4.320 -0.000 0.000 0.415 15 K C -0.417 176.275 176.600 0.153 0.000 1.767 15 K CA 0.853 57.239 56.287 0.165 0.000 0.759 15 K CB -1.472 31.144 32.500 0.192 0.000 1.141 15 K HN 0.392 nan 8.250 nan 0.000 0.757 16 F N 3.601 123.558 119.950 0.011 0.000 2.662 16 F HA 0.109 4.636 4.527 -0.000 0.000 0.365 16 F C 0.476 176.281 175.800 0.009 0.000 1.222 16 F CA 1.030 59.035 58.000 0.009 0.000 1.315 16 F CB -0.898 38.108 39.000 0.009 0.000 1.711 16 F HN 0.300 nan 8.300 nan 0.000 0.651 17 K N -0.537 119.923 120.400 0.100 0.000 5.029 17 K HA -0.184 4.136 4.320 -0.000 0.000 0.303 17 K C -0.014 176.637 176.600 0.085 0.000 0.753 17 K CA 0.844 57.172 56.287 0.068 0.000 0.889 17 K CB -1.739 30.783 32.500 0.038 0.000 1.950 17 K HN 0.439 nan 8.250 nan 0.000 0.390 18 V N -2.252 117.713 119.914 0.085 0.000 3.930 18 V HA 0.099 4.219 4.120 -0.000 0.000 0.172 18 V C 0.768 176.911 176.094 0.082 0.000 1.399 18 V CA -0.380 61.968 62.300 0.080 0.000 1.191 18 V CB -0.259 31.617 31.823 0.087 0.000 1.204 18 V HN 0.465 nan 8.190 nan 0.000 0.584 19 R N 2.079 122.639 120.500 0.099 0.000 2.494 19 R HA 0.469 4.809 4.340 -0.000 0.000 0.291 19 R C -0.170 176.167 176.300 0.062 0.000 0.953 19 R CA 1.122 57.304 56.100 0.136 0.000 1.098 19 R CB 0.188 30.577 30.300 0.147 0.000 0.911 19 R HN 0.962 nan 8.270 nan 0.000 0.407 20 A N 4.306 127.190 122.820 0.107 0.000 2.498 20 A HA 0.281 4.601 4.320 -0.000 0.000 0.305 20 A C -1.659 175.981 177.584 0.093 0.000 1.031 20 A CA -0.868 51.144 52.037 -0.042 0.000 0.998 20 A CB 0.559 19.557 19.000 -0.003 0.000 1.429 20 A HN 0.762 nan 8.150 nan 0.000 0.387 21 Y N 1.079 121.389 120.300 0.017 0.000 2.516 21 Y HA 0.497 5.047 4.550 0.000 0.000 0.329 21 Y C 0.936 176.849 175.900 0.023 0.000 1.095 21 Y CA -0.547 57.563 58.100 0.017 0.000 1.213 21 Y CB -0.624 37.845 38.460 0.016 0.000 1.109 21 Y HN 0.836 nan 8.280 nan 0.000 0.630 22 T N -0.391 114.199 114.554 0.060 0.000 12.246 22 T HA -0.429 3.921 4.350 -0.000 0.000 0.410 22 T C 0.589 175.312 174.700 0.038 0.000 1.451 22 T CA 2.131 64.261 62.100 0.050 0.000 2.343 22 T CB -0.843 68.078 68.868 0.087 0.000 2.798 22 T HN 0.776 nan 8.240 nan 0.000 0.792 23 R N -0.512 120.042 120.500 0.091 0.000 3.886 23 R HA -0.103 4.237 4.340 -0.000 0.000 0.485 23 R C 0.059 176.404 176.300 0.075 0.000 0.294 23 R CA 0.581 56.732 56.100 0.084 0.000 1.518 23 R CB -1.519 28.803 30.300 0.037 0.000 1.161 23 R HN 0.903 nan 8.270 nan 0.000 0.516 24 C N 0.543 119.886 119.300 0.072 0.000 2.362 24 C HA 0.480 4.940 4.460 -0.000 0.000 0.363 24 C C 2.480 177.498 174.990 0.047 0.000 1.220 24 C CA 0.058 59.117 59.018 0.069 0.000 2.379 24 C CB 0.933 28.713 27.740 0.066 0.000 2.351 24 C HN 0.588 nan 8.230 nan 0.000 0.582 25 V N 2.908 122.849 119.914 0.045 0.000 2.214 25 V HA -0.028 4.092 4.120 -0.000 0.000 0.245 25 V C 1.566 177.673 176.094 0.021 0.000 1.047 25 V CA 2.067 64.384 62.300 0.028 0.000 0.998 25 V CB -0.455 31.385 31.823 0.028 0.000 0.633 25 V HN 0.885 nan 8.190 nan 0.000 0.446 26 R N -1.592 118.921 120.500 0.022 0.000 3.194 26 R HA 0.396 4.736 4.340 -0.000 0.000 0.306 26 R C -0.009 176.303 176.300 0.021 0.000 1.347 26 R CA 0.517 56.627 56.100 0.017 0.000 1.540 26 R CB 0.367 30.674 30.300 0.012 0.000 1.352 26 R HN 0.681 nan 8.270 nan 0.000 0.621 27 C N -0.418 118.898 119.300 0.027 0.000 5.325 27 C HA 0.251 4.711 4.460 -0.000 0.000 0.443 27 C C 0.599 175.611 174.990 0.037 0.000 1.221 27 C CA 0.691 59.727 59.018 0.030 0.000 2.364 27 C CB 0.021 27.781 27.740 0.033 0.000 2.902 27 C HN 0.822 nan 8.230 nan 0.000 0.470 28 G N 2.436 111.261 108.800 0.042 0.000 2.402 28 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.241 28 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.241 28 G C -0.470 174.469 174.900 0.065 0.000 0.871 28 G CA 0.937 46.069 45.100 0.053 0.000 1.232 28 G HN 0.919 nan 8.290 nan 0.000 0.369 29 R N 1.555 122.101 120.500 0.078 0.000 2.924 29 R HA 0.592 4.932 4.340 -0.000 0.000 0.233 29 R C 1.332 177.692 176.300 0.099 0.000 1.685 29 R CA 0.644 56.792 56.100 0.080 0.000 1.462 29 R CB -0.252 30.087 30.300 0.064 0.000 1.542 29 R HN 1.061 nan 8.270 nan 0.000 0.667 30 A N 1.274 124.174 122.820 0.133 0.000 2.042 30 A HA -0.175 4.145 4.320 -0.000 0.000 0.222 30 A C 1.402 179.047 177.584 0.102 0.000 1.167 30 A CA 1.371 53.504 52.037 0.160 0.000 0.649 30 A CB -0.081 19.088 19.000 0.282 0.000 0.809 30 A HN 0.486 nan 8.150 nan 0.000 0.457 31 R N -0.013 120.530 120.500 0.072 0.000 2.325 31 R HA 0.104 4.444 4.340 -0.000 0.000 0.214 31 R C 0.559 176.894 176.300 0.059 0.000 0.961 31 R CA 0.861 56.990 56.100 0.049 0.000 1.086 31 R CB -0.145 30.173 30.300 0.029 0.000 1.037 31 R HN 0.604 nan 8.270 nan 0.000 0.493 32 S N -2.801 112.947 115.700 0.081 0.000 2.885 32 S HA 0.130 4.600 4.470 -0.000 0.000 0.238 32 S C 0.004 174.693 174.600 0.148 0.000 0.766 32 S CA -0.465 57.796 58.200 0.101 0.000 1.089 32 S CB -0.944 62.303 63.200 0.079 0.000 1.396 32 S HN -0.015 nan 8.310 nan 0.000 0.509 33 V N -1.623 118.386 119.914 0.159 0.000 3.267 33 V HA 0.855 4.975 4.120 -0.000 0.000 0.317 33 V C -1.039 175.246 176.094 0.318 0.000 1.131 33 V CA -1.036 61.394 62.300 0.217 0.000 1.031 33 V CB 0.790 32.710 31.823 0.162 0.000 1.159 33 V HN 0.312 nan 8.190 nan 0.000 0.454 34 Y N 0.572 120.967 120.300 0.159 0.000 2.346 34 Y HA 0.588 5.138 4.550 -0.000 0.000 0.332 34 Y C 1.207 177.287 175.900 0.299 0.000 0.985 34 Y CA -0.887 57.371 58.100 0.264 0.000 1.112 34 Y CB 2.020 40.712 38.460 0.386 0.000 1.170 34 Y HN 0.577 nan 8.280 nan 0.000 0.447 35 R N 1.879 122.534 120.500 0.257 0.000 2.113 35 R HA -0.263 4.077 4.340 -0.000 0.000 0.231 35 R C 1.926 178.346 176.300 0.201 0.000 1.129 35 R CA 2.043 58.252 56.100 0.182 0.000 0.915 35 R CB -1.058 29.306 30.300 0.107 0.000 0.837 35 R HN 0.832 nan 8.270 nan 0.000 0.430 36 F N 0.791 120.754 119.950 0.022 0.000 2.204 36 F HA -0.298 4.229 4.527 -0.000 0.000 0.301 36 F C 1.532 177.097 175.800 -0.392 0.000 1.058 36 F CA 1.676 59.526 58.000 -0.250 0.000 1.313 36 F CB -0.040 38.684 39.000 -0.460 0.000 1.051 36 F HN -0.008 nan 8.300 nan 0.000 0.505 37 F N -0.711 119.360 119.950 0.201 0.000 2.592 37 F HA 0.389 4.916 4.527 -0.000 0.000 0.280 37 F C 1.706 177.529 175.800 0.038 0.000 1.083 37 F CA 0.400 58.447 58.000 0.079 0.000 1.365 37 F CB -0.785 38.312 39.000 0.163 0.000 1.100 37 F HN -0.157 nan 8.300 nan 0.000 0.633 38 G N 2.208 111.186 108.800 0.296 0.000 2.473 38 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.289 38 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.289 38 G C -0.735 174.257 174.900 0.154 0.000 1.084 38 G CA -0.059 45.142 45.100 0.167 0.000 1.215 38 G HN 0.363 nan 8.290 nan 0.000 0.527 39 L N 0.956 122.283 121.223 0.174 0.000 3.111 39 L HA 0.250 4.590 4.340 -0.000 0.000 0.259 39 L C 1.128 178.056 176.870 0.098 0.000 0.946 39 L CA -1.000 53.904 54.840 0.107 0.000 1.119 39 L CB 0.735 42.840 42.059 0.076 0.000 1.698 39 L HN 0.876 nan 8.230 nan 0.000 0.540 40 C N 1.221 120.574 119.300 0.087 0.000 2.745 40 C HA 0.225 4.685 4.460 -0.000 0.000 0.387 40 C C 1.884 176.900 174.990 0.044 0.000 1.312 40 C CA -0.238 58.832 59.018 0.086 0.000 2.204 40 C CB 0.340 28.124 27.740 0.075 0.000 2.686 40 C HN 1.043 nan 8.230 nan 0.000 0.705 41 R N 1.047 121.573 120.500 0.043 0.000 2.377 41 R HA 0.047 4.387 4.340 -0.000 0.000 0.207 41 R C 0.905 177.211 176.300 0.011 0.000 1.075 41 R CA 1.142 57.245 56.100 0.005 0.000 1.035 41 R CB -0.590 29.719 30.300 0.016 0.000 0.857 41 R HN 0.861 nan 8.270 nan 0.000 0.475 42 I N 0.562 121.145 120.570 0.022 0.000 2.641 42 I HA -0.135 4.035 4.170 -0.000 0.000 0.232 42 I C 1.699 177.825 176.117 0.016 0.000 1.060 42 I CA 0.411 61.724 61.300 0.022 0.000 1.417 42 I CB -0.430 37.586 38.000 0.027 0.000 1.227 42 I HN 0.348 nan 8.210 nan 0.000 0.434 43 C N 1.113 120.422 119.300 0.015 0.000 2.340 43 C HA 0.360 4.820 4.460 -0.000 0.000 0.375 43 C C 1.424 176.412 174.990 -0.003 0.000 1.306 43 C CA -0.474 58.548 59.018 0.007 0.000 1.622 43 C CB -2.033 25.713 27.740 0.011 0.000 1.719 43 C HN 0.664 nan 8.230 nan 0.000 0.592 44 L N -1.217 120.000 121.223 -0.011 0.000 3.066 44 L HA 0.342 4.682 4.340 -0.000 0.000 0.272 44 L C 2.474 179.320 176.870 -0.039 0.000 1.101 44 L CA -0.087 54.733 54.840 -0.034 0.000 1.022 44 L CB -0.690 41.340 42.059 -0.049 0.000 1.600 44 L HN 0.217 nan 8.230 nan 0.000 0.559 45 R N 0.786 121.280 120.500 -0.009 0.000 2.083 45 R HA -0.226 4.114 4.340 -0.000 0.000 0.237 45 R C 1.819 178.179 176.300 0.100 0.000 1.137 45 R CA 2.585 58.708 56.100 0.039 0.000 0.951 45 R CB -0.096 30.234 30.300 0.049 0.000 0.851 45 R HN 0.622 nan 8.270 nan 0.000 0.434 46 E N 1.011 121.233 120.200 0.038 0.000 2.007 46 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 46 E C 2.104 178.465 176.600 -0.399 0.000 0.999 46 E CA 1.463 57.806 56.400 -0.094 0.000 0.811 46 E CB -0.855 28.813 29.700 -0.053 0.000 0.762 46 E HN 0.324 nan 8.360 nan 0.000 0.450 47 L N 0.812 121.913 121.223 -0.203 0.000 2.270 47 L HA -0.239 4.101 4.340 -0.000 0.000 0.217 47 L C 2.397 179.158 176.870 -0.182 0.000 1.107 47 L CA 0.906 55.637 54.840 -0.181 0.000 0.772 47 L CB -0.865 41.140 42.059 -0.091 0.000 0.902 47 L HN 0.231 nan 8.230 nan 0.000 0.439 48 A N 0.966 123.697 122.820 -0.148 0.000 1.837 48 A HA -0.261 4.059 4.320 -0.000 0.000 0.216 48 A C 2.240 179.796 177.584 -0.047 0.000 1.210 48 A CA 2.032 54.033 52.037 -0.060 0.000 0.632 48 A CB -1.137 17.876 19.000 0.022 0.000 0.843 48 A HN 0.642 nan 8.150 nan 0.000 0.448 49 H N -0.588 118.467 119.070 -0.025 0.000 2.521 49 H HA 0.069 4.625 4.556 -0.000 0.000 0.286 49 H C 1.598 176.921 175.328 -0.009 0.000 1.034 49 H CA 1.259 57.299 56.048 -0.015 0.000 1.278 49 H CB -0.410 29.344 29.762 -0.012 0.000 1.386 49 H HN 0.538 nan 8.280 nan 0.000 0.567 50 K N 0.855 121.025 120.400 -0.383 0.000 2.032 50 K HA -0.038 4.282 4.320 -0.000 0.000 0.209 50 K C 0.786 177.333 176.600 -0.088 0.000 1.048 50 K CA 1.338 57.487 56.287 -0.231 0.000 0.927 50 K CB -0.004 32.350 32.500 -0.244 0.000 0.712 50 K HN 0.553 nan 8.250 nan 0.000 0.441 51 G N 1.105 109.863 108.800 -0.070 0.000 2.743 51 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.192 51 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.192 51 G C -0.547 174.337 174.900 -0.026 0.000 1.077 51 G CA -0.583 44.500 45.100 -0.029 0.000 0.956 51 G HN 0.185 nan 8.290 nan 0.000 0.556 52 Q N -0.447 119.337 119.800 -0.026 0.000 2.038 52 Q HA 0.362 4.702 4.340 -0.000 0.000 0.240 52 Q C 0.214 176.218 176.000 0.005 0.000 0.831 52 Q CA -0.052 55.743 55.803 -0.014 0.000 1.068 52 Q CB 0.918 29.640 28.738 -0.026 0.000 1.241 52 Q HN 0.727 nan 8.270 nan 0.000 0.435 53 L N -0.924 120.308 121.223 0.014 0.000 2.372 53 L HA 0.660 5.000 4.340 -0.000 0.000 0.273 53 L C -2.279 174.618 176.870 0.046 0.000 0.989 53 L CA -2.295 52.571 54.840 0.043 0.000 0.841 53 L CB 0.998 43.082 42.059 0.041 0.000 1.225 53 L HN -0.155 nan 8.230 nan 0.000 0.414 54 P HA -0.050 nan 4.420 nan 0.000 0.225 54 P C 0.845 178.174 177.300 0.048 0.000 1.054 54 P CA 0.986 64.113 63.100 0.045 0.000 1.244 54 P CB 0.068 31.797 31.700 0.048 0.000 1.310 55 G N 2.007 110.828 108.800 0.035 0.000 2.324 55 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.292 55 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.292 55 G C -0.138 174.784 174.900 0.036 0.000 1.079 55 G CA -0.263 44.855 45.100 0.031 0.000 1.026 55 G HN 0.491 nan 8.290 nan 0.000 0.506 56 V N 1.323 121.258 119.914 0.035 0.000 2.383 56 V HA 0.373 4.493 4.120 -0.000 0.000 0.264 56 V C 0.919 177.023 176.094 0.018 0.000 1.001 56 V CA -0.747 61.573 62.300 0.032 0.000 0.828 56 V CB 0.769 32.621 31.823 0.048 0.000 1.069 56 V HN 0.646 nan 8.190 nan 0.000 0.451 57 R N 2.167 122.676 120.500 0.015 0.000 2.697 57 R HA 0.439 4.779 4.340 -0.000 0.000 0.262 57 R C 0.096 176.405 176.300 0.013 0.000 1.255 57 R CA -0.464 55.646 56.100 0.017 0.000 1.136 57 R CB 0.690 30.999 30.300 0.015 0.000 1.169 57 R HN 0.474 nan 8.270 nan 0.000 0.594 58 K N -0.277 120.137 120.400 0.022 0.000 2.095 58 K HA 0.408 4.728 4.320 -0.000 0.000 0.252 58 K C -0.892 175.729 176.600 0.034 0.000 0.977 58 K CA -0.677 55.625 56.287 0.026 0.000 0.900 58 K CB 1.924 34.443 32.500 0.032 0.000 1.060 58 K HN 0.577 nan 8.250 nan 0.000 0.449 59 A N 0.894 123.745 122.820 0.051 0.000 2.303 59 A HA 0.587 4.907 4.320 -0.000 0.000 0.317 59 A C -0.595 177.122 177.584 0.220 0.000 1.149 59 A CA -0.339 51.747 52.037 0.081 0.000 0.822 59 A CB 1.249 20.263 19.000 0.024 0.000 1.131 59 A HN 0.490 nan 8.150 nan 0.000 0.493 60 S N 0.722 116.626 115.700 0.340 0.000 2.579 60 S HA 0.636 5.106 4.470 -0.000 0.000 0.290 60 S C -1.432 173.517 174.600 0.583 0.000 1.123 60 S CA -0.012 58.449 58.200 0.434 0.000 0.894 60 S CB 0.254 63.563 63.200 0.183 0.000 1.095 60 S HN 1.843 nan 8.310 nan 0.000 0.450 61 W N 0.000 121.297 121.300 -0.005 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.343 57.345 -0.004 0.000 1.226 61 W CB 0.000 29.459 29.460 -0.002 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535