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 3fic_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 0.000 177.602 177.584 0.030 0.000 1.274 2 A CA 0.000 52.051 52.037 0.023 0.000 0.836 2 A CB 0.000 19.014 19.000 0.022 0.000 0.831 3 R N 0.121 120.639 120.500 0.030 0.000 2.556 3 R HA 0.181 4.521 4.340 -0.000 0.000 0.276 3 R C 1.402 177.723 176.300 0.035 0.000 0.931 3 R CA 0.629 56.751 56.100 0.037 0.000 1.061 3 R CB 0.219 30.539 30.300 0.033 0.000 1.432 3 R HN 0.423 nan 8.270 nan 0.000 0.547 4 K N 1.053 121.469 120.400 0.027 0.000 2.019 4 K HA 0.192 4.512 4.320 -0.000 0.000 0.209 4 K C 1.702 178.317 176.600 0.025 0.000 1.032 4 K CA 1.780 58.081 56.287 0.022 0.000 0.947 4 K CB -0.417 32.093 32.500 0.017 0.000 0.757 4 K HN 0.088 nan 8.250 nan 0.000 0.444 5 A N 1.159 123.994 122.820 0.025 0.000 2.054 5 A HA -0.191 4.129 4.320 -0.000 0.000 0.223 5 A C 2.166 179.773 177.584 0.038 0.000 1.169 5 A CA 1.853 53.906 52.037 0.027 0.000 0.655 5 A CB -0.917 18.099 19.000 0.027 0.000 0.812 5 A HN 0.364 nan 8.150 nan 0.000 0.462 6 L N -0.516 120.737 121.223 0.050 0.000 2.007 6 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 6 L C 2.668 179.575 176.870 0.060 0.000 1.073 6 L CA 1.595 56.483 54.840 0.079 0.000 0.744 6 L CB -0.795 41.326 42.059 0.103 0.000 0.898 6 L HN 0.676 nan 8.230 nan 0.000 0.435 7 I N -1.186 119.408 120.570 0.041 0.000 2.229 7 I HA -0.344 3.826 4.170 -0.000 0.000 0.250 7 I C 2.083 178.193 176.117 -0.012 0.000 1.096 7 I CA 1.850 63.156 61.300 0.010 0.000 1.358 7 I CB -0.419 37.587 38.000 0.010 0.000 1.047 7 I HN 0.301 nan 8.210 nan 0.000 0.422 8 E N 1.331 121.531 120.200 0.001 0.000 2.028 8 E HA -0.201 4.149 4.350 -0.000 0.000 0.190 8 E C 2.214 178.810 176.600 -0.007 0.000 0.984 8 E CA 1.254 57.651 56.400 -0.006 0.000 0.800 8 E CB -0.217 29.484 29.700 0.003 0.000 0.758 8 E HN 0.499 nan 8.360 nan 0.000 0.448 9 K N 0.829 121.238 120.400 0.015 0.000 2.160 9 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 9 K C 2.027 178.632 176.600 0.009 0.000 1.047 9 K CA 1.273 57.578 56.287 0.031 0.000 0.930 9 K CB -0.096 32.445 32.500 0.069 0.000 0.720 9 K HN 0.123 nan 8.250 nan 0.000 0.450 10 A N 1.214 124.007 122.820 -0.045 0.000 1.897 10 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 10 A C 1.863 179.339 177.584 -0.181 0.000 1.181 10 A CA 1.429 53.330 52.037 -0.227 0.000 0.620 10 A CB -0.280 18.486 19.000 -0.391 0.000 0.821 10 A HN 0.284 nan 8.150 nan 0.000 0.443 11 K N 0.016 120.351 120.400 -0.108 0.000 2.009 11 K HA -0.111 4.209 4.320 -0.000 0.000 0.210 11 K C 0.664 177.229 176.600 -0.059 0.000 1.049 11 K CA 0.915 57.154 56.287 -0.079 0.000 0.929 11 K CB -0.222 32.248 32.500 -0.051 0.000 0.714 11 K HN 0.404 nan 8.250 nan 0.000 0.440 12 R N 0.307 120.784 120.500 -0.039 0.000 2.758 12 R HA -0.049 4.291 4.340 -0.000 0.000 0.263 12 R C 0.761 177.045 176.300 -0.027 0.000 1.010 12 R CA 0.738 56.823 56.100 -0.026 0.000 1.114 12 R CB 0.286 30.579 30.300 -0.012 0.000 0.985 12 R HN 0.184 nan 8.270 nan 0.000 0.439 13 T N 0.011 114.551 114.554 -0.024 0.000 3.092 13 T HA 0.075 4.425 4.350 -0.000 0.000 0.273 13 T C -1.494 173.191 174.700 -0.026 0.000 0.898 13 T CA -0.309 61.780 62.100 -0.018 0.000 0.868 13 T CB 0.142 68.997 68.868 -0.022 0.000 1.228 13 T HN 0.535 nan 8.240 nan 0.000 0.555 14 P HA -0.211 nan 4.420 nan 0.000 0.229 14 P C 0.379 177.603 177.300 -0.127 0.000 1.152 14 P CA 1.537 64.594 63.100 -0.072 0.000 0.915 14 P CB 0.021 31.683 31.700 -0.064 0.000 0.784 15 K N -0.095 120.236 120.400 -0.116 0.000 2.154 15 K HA 0.195 4.515 4.320 -0.000 0.000 0.264 15 K C 0.500 177.027 176.600 -0.122 0.000 1.008 15 K CA -0.900 55.249 56.287 -0.229 0.000 0.937 15 K CB -0.321 32.133 32.500 -0.076 0.000 1.002 15 K HN -0.013 nan 8.250 nan 0.000 0.469 16 F N 1.676 121.639 119.950 0.021 0.000 2.068 16 F HA -0.287 4.239 4.527 -0.000 0.000 0.455 16 F C 1.787 177.603 175.800 0.026 0.000 0.810 16 F CA 0.637 58.650 58.000 0.021 0.000 1.041 16 F CB -0.486 38.526 39.000 0.020 0.000 0.812 16 F HN 0.520 nan 8.300 nan 0.000 0.522 17 K N 0.889 121.389 120.400 0.168 0.000 2.362 17 K HA -0.127 4.193 4.320 -0.000 0.000 0.202 17 K C 1.416 178.090 176.600 0.124 0.000 1.045 17 K CA 1.573 57.927 56.287 0.112 0.000 0.936 17 K CB -0.562 31.983 32.500 0.075 0.000 0.747 17 K HN 0.516 nan 8.250 nan 0.000 0.467 18 V N 1.983 121.989 119.914 0.153 0.000 2.233 18 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 18 V C 2.293 178.461 176.094 0.123 0.000 1.050 18 V CA 2.088 64.453 62.300 0.109 0.000 1.010 18 V CB -0.731 31.135 31.823 0.072 0.000 0.637 18 V HN 0.386 nan 8.190 nan 0.000 0.444 19 R N 1.031 121.628 120.500 0.163 0.000 2.328 19 R HA 0.132 4.472 4.340 -0.000 0.000 0.207 19 R C 1.147 177.598 176.300 0.251 0.000 1.056 19 R CA 0.621 56.836 56.100 0.191 0.000 1.016 19 R CB -0.495 29.928 30.300 0.205 0.000 0.872 19 R HN 0.490 nan 8.270 nan 0.000 0.471 20 A N 2.217 125.138 122.820 0.169 0.000 2.500 20 A HA 0.085 4.405 4.320 -0.000 0.000 0.285 20 A C -0.346 177.331 177.584 0.155 0.000 1.183 20 A CA -0.021 52.083 52.037 0.112 0.000 0.851 20 A CB -0.609 18.427 19.000 0.060 0.000 1.091 20 A HN 0.348 nan 8.150 nan 0.000 0.521 21 Y N 0.896 121.214 120.300 0.030 0.000 2.587 21 Y HA 0.771 5.321 4.550 0.000 0.000 0.337 21 Y C 0.612 176.529 175.900 0.027 0.000 1.065 21 Y CA -0.682 57.434 58.100 0.027 0.000 1.126 21 Y CB 0.271 38.746 38.460 0.025 0.000 1.279 21 Y HN 0.564 nan 8.280 nan 0.000 0.489 22 T N -0.055 114.557 114.554 0.096 0.000 2.753 22 T HA 0.641 4.991 4.350 -0.000 0.000 0.309 22 T C -0.437 174.270 174.700 0.012 0.000 1.043 22 T CA -0.429 61.680 62.100 0.015 0.000 0.964 22 T CB 0.982 69.900 68.868 0.083 0.000 1.206 22 T HN 1.046 nan 8.240 nan 0.000 0.528 23 R N -1.502 119.017 120.500 0.032 0.000 4.920 23 R HA 0.261 4.601 4.340 -0.000 0.000 0.241 23 R C -0.826 175.502 176.300 0.047 0.000 0.971 23 R CA -0.401 55.733 56.100 0.058 0.000 1.351 23 R CB -0.078 30.228 30.300 0.009 0.000 1.208 23 R HN 1.129 nan 8.270 nan 0.000 0.653 24 C N 3.741 123.083 119.300 0.070 0.000 2.494 24 C HA 0.057 4.517 4.460 -0.000 0.000 0.399 24 C C 1.918 176.928 174.990 0.034 0.000 1.388 24 C CA 0.326 59.381 59.018 0.062 0.000 1.657 24 C CB -0.192 27.584 27.740 0.060 0.000 2.585 24 C HN 0.598 nan 8.230 nan 0.000 0.601 25 V N 6.503 126.434 119.914 0.028 0.000 2.346 25 V HA -0.076 4.044 4.120 -0.000 0.000 0.244 25 V C 2.534 178.633 176.094 0.007 0.000 1.037 25 V CA 1.911 64.218 62.300 0.011 0.000 1.029 25 V CB -0.708 31.119 31.823 0.007 0.000 0.663 25 V HN 0.874 nan 8.190 nan 0.000 0.454 26 R N -0.003 120.502 120.500 0.008 0.000 2.070 26 R HA -0.071 4.269 4.340 -0.000 0.000 0.227 26 R C 1.321 177.626 176.300 0.009 0.000 1.147 26 R CA 1.583 57.686 56.100 0.004 0.000 0.924 26 R CB -0.488 29.811 30.300 -0.002 0.000 0.827 26 R HN 0.646 nan 8.270 nan 0.000 0.431 27 C N -0.150 119.158 119.300 0.014 0.000 2.401 27 C HA 0.622 5.082 4.460 -0.000 0.000 0.365 27 C C 1.125 176.132 174.990 0.028 0.000 1.250 27 C CA -1.283 57.747 59.018 0.019 0.000 2.131 27 C CB 0.754 28.506 27.740 0.021 0.000 2.445 27 C HN 0.532 nan 8.230 nan 0.000 0.550 28 G N 2.864 111.682 108.800 0.029 0.000 2.924 28 G HA2 0.289 4.249 3.960 -0.000 0.000 0.273 28 G HA3 0.289 4.249 3.960 -0.000 0.000 0.273 28 G C 0.195 175.128 174.900 0.054 0.000 0.734 28 G CA -0.190 44.934 45.100 0.039 0.000 2.065 28 G HN 0.940 nan 8.290 nan 0.000 0.580 29 R N 1.197 121.734 120.500 0.062 0.000 2.437 29 R HA 0.537 4.877 4.340 -0.000 0.000 0.310 29 R C 0.889 177.250 176.300 0.101 0.000 0.955 29 R CA -0.440 55.705 56.100 0.074 0.000 0.851 29 R CB 1.363 31.702 30.300 0.065 0.000 1.161 29 R HN 0.194 nan 8.270 nan 0.000 0.446 30 A N 4.731 127.621 122.820 0.116 0.000 2.030 30 A HA 0.152 4.472 4.320 -0.000 0.000 0.215 30 A C 0.739 178.393 177.584 0.117 0.000 1.164 30 A CA 0.389 52.521 52.037 0.159 0.000 0.697 30 A CB 0.155 19.258 19.000 0.172 0.000 0.827 30 A HN 0.622 nan 8.150 nan 0.000 0.457 31 R N 0.532 121.081 120.500 0.083 0.000 2.500 31 R HA 0.335 4.675 4.340 -0.000 0.000 0.275 31 R C 0.452 176.800 176.300 0.081 0.000 1.051 31 R CA 0.554 56.693 56.100 0.065 0.000 1.088 31 R CB 0.586 30.913 30.300 0.046 0.000 1.063 31 R HN 0.628 nan 8.270 nan 0.000 0.511 32 S N -0.855 114.882 115.700 0.062 0.000 3.336 32 S HA -0.124 4.346 4.470 -0.000 0.000 0.362 32 S C -0.044 174.660 174.600 0.173 0.000 0.941 32 S CA 0.315 58.559 58.200 0.073 0.000 1.297 32 S CB -1.959 61.304 63.200 0.104 0.000 0.915 32 S HN 0.317 nan 8.310 nan 0.000 0.527 33 V N 0.781 120.776 119.914 0.136 0.000 3.302 33 V HA 0.820 4.940 4.120 -0.000 0.000 0.316 33 V C 0.089 176.343 176.094 0.267 0.000 1.111 33 V CA -1.099 61.368 62.300 0.278 0.000 1.029 33 V CB 0.601 32.532 31.823 0.181 0.000 1.170 33 V HN 0.552 nan 8.190 nan 0.000 0.452 34 Y N -0.285 120.095 120.300 0.133 0.000 2.499 34 Y HA 0.526 5.076 4.550 -0.000 0.000 0.347 34 Y C 1.086 177.079 175.900 0.154 0.000 0.987 34 Y CA -1.212 56.991 58.100 0.172 0.000 1.044 34 Y CB 1.862 40.493 38.460 0.286 0.000 1.245 34 Y HN 0.352 nan 8.280 nan 0.000 0.461 35 R N 0.997 121.645 120.500 0.246 0.000 2.316 35 R HA -0.025 4.315 4.340 -0.000 0.000 0.202 35 R C 0.367 176.799 176.300 0.219 0.000 1.029 35 R CA 0.597 56.802 56.100 0.174 0.000 1.018 35 R CB 0.091 30.459 30.300 0.113 0.000 0.888 35 R HN 0.626 nan 8.270 nan 0.000 0.471 36 F N -0.367 119.653 119.950 0.117 0.000 2.812 36 F HA 0.084 4.611 4.527 -0.000 0.000 0.169 36 F C 1.307 177.131 175.800 0.041 0.000 1.243 36 F CA -0.472 57.518 58.000 -0.017 0.000 0.926 36 F CB -0.291 38.625 39.000 -0.140 0.000 2.170 36 F HN -0.262 nan 8.300 nan 0.000 0.587 37 F N 1.458 121.321 119.950 -0.144 0.000 2.019 37 F HA -0.317 4.210 4.527 -0.000 0.000 0.267 37 F C 2.047 177.772 175.800 -0.124 0.000 1.044 37 F CA 2.241 60.127 58.000 -0.191 0.000 1.421 37 F CB -1.720 37.283 39.000 0.005 0.000 0.942 37 F HN 0.579 nan 8.300 nan 0.000 0.473 38 G N -0.516 108.400 108.800 0.193 0.000 2.143 38 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.249 38 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.249 38 G C 0.055 175.022 174.900 0.111 0.000 0.981 38 G CA 0.289 45.457 45.100 0.114 0.000 0.665 38 G HN 0.517 nan 8.290 nan 0.000 0.528 39 L N -0.387 120.918 121.223 0.136 0.000 2.304 39 L HA 0.775 5.115 4.340 -0.000 0.000 0.268 39 L C 1.399 178.314 176.870 0.075 0.000 1.010 39 L CA -1.004 53.863 54.840 0.044 0.000 0.813 39 L CB 1.535 43.552 42.059 -0.070 0.000 1.315 39 L HN 0.461 nan 8.230 nan 0.000 0.445 40 C N -0.777 118.547 119.300 0.040 0.000 2.349 40 C HA 0.483 4.943 4.460 -0.000 0.000 0.361 40 C C 1.800 176.800 174.990 0.017 0.000 1.189 40 C CA -0.771 58.304 59.018 0.096 0.000 2.155 40 C CB 1.371 29.158 27.740 0.077 0.000 2.336 40 C HN 0.996 nan 8.230 nan 0.000 0.540 41 R N 1.724 122.285 120.500 0.102 0.000 2.113 41 R HA -0.163 4.177 4.340 -0.000 0.000 0.244 41 R C 1.595 177.877 176.300 -0.029 0.000 1.142 41 R CA 2.447 58.568 56.100 0.035 0.000 0.953 41 R CB -0.695 29.676 30.300 0.119 0.000 0.860 41 R HN 0.730 nan 8.270 nan 0.000 0.438 42 I N 1.507 122.080 120.570 0.005 0.000 2.052 42 I HA -0.350 3.820 4.170 -0.000 0.000 0.235 42 I C 2.682 178.777 176.117 -0.037 0.000 1.046 42 I CA 1.333 62.630 61.300 -0.004 0.000 1.308 42 I CB -1.759 36.248 38.000 0.012 0.000 1.031 42 I HN 0.346 nan 8.210 nan 0.000 0.395 43 C N 0.926 120.202 119.300 -0.041 0.000 2.386 43 C HA -0.215 4.245 4.460 -0.000 0.000 0.279 43 C C 2.876 177.783 174.990 -0.137 0.000 1.208 43 C CA 1.080 60.059 59.018 -0.065 0.000 1.747 43 C CB -1.513 26.199 27.740 -0.046 0.000 2.046 43 C HN 0.644 nan 8.230 nan 0.000 0.453 44 L N 2.081 123.172 121.223 -0.219 0.000 1.987 44 L HA -0.268 4.072 4.340 -0.000 0.000 0.230 44 L C 2.590 179.242 176.870 -0.362 0.000 1.089 44 L CA 2.743 57.342 54.840 -0.401 0.000 0.802 44 L CB -1.204 40.491 42.059 -0.606 0.000 0.905 44 L HN 0.368 nan 8.230 nan 0.000 0.441 45 R N -0.717 119.607 120.500 -0.293 0.000 2.133 45 R HA -0.214 4.126 4.340 -0.000 0.000 0.247 45 R C 2.166 178.304 176.300 -0.269 0.000 1.151 45 R CA 1.989 57.903 56.100 -0.309 0.000 0.971 45 R CB -0.272 29.942 30.300 -0.143 0.000 0.866 45 R HN 0.717 nan 8.270 nan 0.000 0.447 46 E N 0.332 120.469 120.200 -0.105 0.000 2.005 46 E HA -0.231 4.119 4.350 -0.000 0.000 0.198 46 E C 2.134 178.708 176.600 -0.045 0.000 1.010 46 E CA 1.756 58.153 56.400 -0.005 0.000 0.825 46 E CB -0.276 29.419 29.700 -0.008 0.000 0.769 46 E HN 0.322 nan 8.360 nan 0.000 0.456 47 L N 0.912 122.078 121.223 -0.094 0.000 2.013 47 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 47 L C 2.713 179.519 176.870 -0.107 0.000 1.073 47 L CA 1.228 56.018 54.840 -0.084 0.000 0.753 47 L CB -0.808 41.190 42.059 -0.102 0.000 0.890 47 L HN 0.180 nan 8.230 nan 0.000 0.432 48 A N -0.484 122.203 122.820 -0.220 0.000 1.940 48 A HA -0.296 4.024 4.320 -0.000 0.000 0.221 48 A C 2.123 179.593 177.584 -0.192 0.000 1.190 48 A CA 2.179 54.060 52.037 -0.260 0.000 0.647 48 A CB -0.955 17.790 19.000 -0.426 0.000 0.821 48 A HN 0.504 nan 8.150 nan 0.000 0.457 49 H N -0.547 118.494 119.070 -0.048 0.000 2.457 49 H HA -0.000 4.556 4.556 -0.000 0.000 0.294 49 H C 1.998 177.314 175.328 -0.020 0.000 1.064 49 H CA 1.525 57.555 56.048 -0.030 0.000 1.330 49 H CB -0.101 29.642 29.762 -0.031 0.000 1.395 49 H HN 0.594 nan 8.280 nan 0.000 0.541 50 K N -0.680 119.770 120.400 0.082 0.000 2.031 50 K HA 0.005 4.325 4.320 -0.000 0.000 0.205 50 K C 1.403 178.022 176.600 0.032 0.000 1.049 50 K CA 1.023 57.338 56.287 0.047 0.000 0.939 50 K CB 0.436 32.952 32.500 0.026 0.000 0.717 50 K HN 0.412 nan 8.250 nan 0.000 0.438 51 G N 0.381 109.193 108.800 0.019 0.000 2.296 51 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.188 51 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.188 51 G C 0.486 175.400 174.900 0.023 0.000 1.000 51 G CA -0.148 44.966 45.100 0.022 0.000 0.672 51 G HN 0.234 nan 8.290 nan 0.000 0.483 52 Q N -0.112 119.696 119.800 0.015 0.000 2.591 52 Q HA 0.218 4.558 4.340 -0.000 0.000 0.219 52 Q C 0.483 176.505 176.000 0.036 0.000 0.981 52 Q CA 0.511 56.325 55.803 0.018 0.000 0.945 52 Q CB -0.061 28.682 28.738 0.007 0.000 0.985 52 Q HN 0.537 nan 8.270 nan 0.000 0.542 53 L N 1.707 122.959 121.223 0.049 0.000 2.356 53 L HA 0.363 4.703 4.340 -0.000 0.000 0.264 53 L C -2.312 174.643 176.870 0.142 0.000 1.029 53 L CA -2.234 52.679 54.840 0.122 0.000 0.897 53 L CB 1.037 43.149 42.059 0.088 0.000 1.256 53 L HN -0.190 nan 8.230 nan 0.000 0.444 54 P HA -0.045 nan 4.420 nan 0.000 0.261 54 P C 1.054 178.428 177.300 0.124 0.000 1.165 54 P CA 0.870 64.031 63.100 0.102 0.000 0.759 54 P CB 0.675 32.422 31.700 0.079 0.000 0.772 55 G N 1.625 110.479 108.800 0.089 0.000 2.238 55 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.270 55 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.270 55 G C 0.285 175.244 174.900 0.099 0.000 0.977 55 G CA 0.272 45.422 45.100 0.082 0.000 0.639 55 G HN 0.551 nan 8.290 nan 0.000 0.544 56 V N 1.117 121.113 119.914 0.136 0.000 2.508 56 V HA 0.560 4.680 4.120 -0.000 0.000 0.281 56 V C 0.751 176.892 176.094 0.077 0.000 1.041 56 V CA 0.204 62.590 62.300 0.144 0.000 1.016 56 V CB 1.349 33.291 31.823 0.198 0.000 0.984 56 V HN 0.539 nan 8.190 nan 0.000 0.478 57 R N 3.289 123.829 120.500 0.067 0.000 2.725 57 R HA 0.341 4.681 4.340 -0.000 0.000 0.277 57 R C -0.348 175.980 176.300 0.046 0.000 0.987 57 R CA -1.042 55.088 56.100 0.050 0.000 0.901 57 R CB 1.287 31.619 30.300 0.054 0.000 1.207 57 R HN 0.494 nan 8.270 nan 0.000 0.463 58 K N 2.923 123.347 120.400 0.040 0.000 2.255 58 K HA 0.003 4.323 4.320 -0.000 0.000 0.269 58 K C -0.575 176.057 176.600 0.052 0.000 1.158 58 K CA 0.415 56.727 56.287 0.041 0.000 1.155 58 K CB -0.410 32.121 32.500 0.051 0.000 0.889 58 K HN 0.694 nan 8.250 nan 0.000 0.440 59 A N 3.295 126.158 122.820 0.073 0.000 2.613 59 A HA 0.031 4.351 4.320 -0.000 0.000 0.230 59 A C -0.218 177.418 177.584 0.086 0.000 1.051 59 A CA 0.623 52.736 52.037 0.127 0.000 0.754 59 A CB 0.207 19.332 19.000 0.209 0.000 0.979 59 A HN 0.647 nan 8.150 nan 0.000 0.510 60 S N 0.884 116.676 115.700 0.153 0.000 2.626 60 S HA 0.566 5.036 4.470 -0.000 0.000 0.275 60 S C -0.932 173.808 174.600 0.233 0.000 1.175 60 S CA -0.256 57.994 58.200 0.083 0.000 0.982 60 S CB 0.773 64.001 63.200 0.047 0.000 1.093 60 S HN 1.334 nan 8.310 nan 0.000 0.472 61 W N 0.000 121.305 121.300 0.009 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.349 57.345 0.007 0.000 1.226 61 W CB 0.000 29.464 29.460 0.006 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535