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 2x9t_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 0.024 0.000 0.836 2 A CB 0.000 19.011 19.000 0.018 0.000 0.831 3 R N 0.104 120.622 120.500 0.029 0.000 2.076 3 R HA 0.157 4.497 4.340 -0.000 0.000 0.203 3 R C 1.983 178.305 176.300 0.036 0.000 1.229 3 R CA 1.212 57.332 56.100 0.034 0.000 1.094 3 R CB -0.178 30.139 30.300 0.027 0.000 0.991 3 R HN 0.129 nan 8.270 nan 0.000 0.471 4 K N 1.239 121.656 120.400 0.028 0.000 2.002 4 K HA 0.045 4.365 4.320 -0.000 0.000 0.209 4 K C 1.647 178.263 176.600 0.027 0.000 1.048 4 K CA 2.041 58.343 56.287 0.025 0.000 0.930 4 K CB -0.647 31.864 32.500 0.019 0.000 0.714 4 K HN 0.275 nan 8.250 nan 0.000 0.438 5 A N 0.511 123.346 122.820 0.025 0.000 2.259 5 A HA -0.044 4.276 4.320 -0.000 0.000 0.212 5 A C 2.020 179.627 177.584 0.038 0.000 1.178 5 A CA 1.075 53.128 52.037 0.026 0.000 0.734 5 A CB -0.567 18.447 19.000 0.023 0.000 0.774 5 A HN 0.413 nan 8.150 nan 0.000 0.481 6 L N -0.649 120.604 121.223 0.049 0.000 2.349 6 L HA 0.102 4.441 4.340 -0.000 0.000 0.200 6 L C 2.335 179.254 176.870 0.082 0.000 1.064 6 L CA 0.963 55.850 54.840 0.079 0.000 0.821 6 L CB -0.164 41.948 42.059 0.088 0.000 1.027 6 L HN 0.586 nan 8.230 nan 0.000 0.476 7 I N -2.452 118.153 120.570 0.059 0.000 2.567 7 I HA -0.152 4.018 4.170 -0.000 0.000 0.257 7 I C 1.069 177.190 176.117 0.007 0.000 1.184 7 I CA 0.940 62.261 61.300 0.036 0.000 1.451 7 I CB -0.473 37.545 38.000 0.030 0.000 1.089 7 I HN 0.141 nan 8.210 nan 0.000 0.441 8 E N 2.097 122.306 120.200 0.015 0.000 2.335 8 E HA 0.001 4.351 4.350 -0.000 0.000 0.191 8 E C 0.884 177.483 176.600 -0.002 0.000 1.150 8 E CA 0.366 56.767 56.400 0.003 0.000 1.001 8 E CB 0.118 29.823 29.700 0.008 0.000 1.127 8 E HN 0.652 nan 8.360 nan 0.000 0.462 9 K N -1.243 119.151 120.400 -0.009 0.000 2.613 9 K HA 0.200 4.519 4.320 -0.000 0.000 0.209 9 K C 1.240 177.786 176.600 -0.091 0.000 1.556 9 K CA 0.529 56.806 56.287 -0.016 0.000 1.017 9 K CB 0.430 32.952 32.500 0.037 0.000 1.291 9 K HN 0.016 nan 8.250 nan 0.000 0.629 10 A N 1.189 123.921 122.820 -0.147 0.000 2.132 10 A HA 0.063 4.383 4.320 -0.000 0.000 0.213 10 A C 1.548 178.996 177.584 -0.226 0.000 1.154 10 A CA 0.506 52.326 52.037 -0.362 0.000 0.753 10 A CB 0.035 18.836 19.000 -0.332 0.000 0.826 10 A HN 0.047 nan 8.150 nan 0.000 0.469 11 K N 0.498 120.824 120.400 -0.123 0.000 2.044 11 K HA 0.050 4.370 4.320 -0.000 0.000 0.204 11 K C 0.908 177.461 176.600 -0.079 0.000 1.049 11 K CA 0.616 56.853 56.287 -0.084 0.000 0.945 11 K CB -0.184 32.285 32.500 -0.051 0.000 0.724 11 K HN 0.447 nan 8.250 nan 0.000 0.440 12 R N 0.406 120.863 120.500 -0.072 0.000 2.574 12 R HA 0.186 4.526 4.340 -0.000 0.000 0.266 12 R C 0.086 176.343 176.300 -0.071 0.000 1.157 12 R CA 0.181 56.244 56.100 -0.061 0.000 1.187 12 R CB 0.421 30.692 30.300 -0.047 0.000 1.179 12 R HN -0.097 nan 8.270 nan 0.000 0.600 13 T N 2.179 116.698 114.554 -0.058 0.000 3.732 13 T HA 0.177 4.527 4.350 -0.000 0.000 0.234 13 T C -2.049 172.613 174.700 -0.064 0.000 1.146 13 T CA -1.025 61.042 62.100 -0.054 0.000 1.454 13 T CB 0.487 69.329 68.868 -0.043 0.000 0.910 13 T HN 0.519 nan 8.240 nan 0.000 0.640 14 P HA 0.139 nan 4.420 nan 0.000 0.278 14 P C -0.149 177.028 177.300 -0.206 0.000 1.270 14 P CA -0.415 62.615 63.100 -0.117 0.000 0.800 14 P CB 0.674 32.321 31.700 -0.089 0.000 1.142 15 K N -0.108 120.065 120.400 -0.378 0.000 2.475 15 K HA -0.120 4.200 4.320 -0.000 0.000 0.259 15 K C -0.154 175.930 176.600 -0.861 0.000 1.029 15 K CA 1.085 56.837 56.287 -0.890 0.000 1.137 15 K CB -0.888 30.795 32.500 -1.362 0.000 0.774 15 K HN 0.305 nan 8.250 nan 0.000 0.475 16 F N -0.961 118.997 119.950 0.013 0.000 2.176 16 F HA -0.316 4.211 4.527 -0.000 0.000 0.326 16 F C 1.279 177.089 175.800 0.017 0.000 1.164 16 F CA 0.819 58.828 58.000 0.015 0.000 0.945 16 F CB -0.566 38.445 39.000 0.018 0.000 4.064 16 F HN 0.695 nan 8.300 nan 0.000 0.208 17 K N -0.162 120.359 120.400 0.202 0.000 2.334 17 K HA 0.316 4.636 4.320 -0.000 0.000 0.195 17 K C 1.467 178.142 176.600 0.125 0.000 1.045 17 K CA 1.021 57.376 56.287 0.114 0.000 1.004 17 K CB -0.120 32.427 32.500 0.079 0.000 0.837 17 K HN 0.608 nan 8.250 nan 0.000 0.510 18 V N 0.269 120.276 119.914 0.154 0.000 2.453 18 V HA -0.206 3.914 4.120 -0.000 0.000 0.252 18 V C 1.807 177.987 176.094 0.144 0.000 1.068 18 V CA 1.419 63.790 62.300 0.119 0.000 1.070 18 V CB -0.949 30.925 31.823 0.084 0.000 0.664 18 V HN 0.251 nan 8.190 nan 0.000 0.461 19 R N 1.302 121.915 120.500 0.189 0.000 2.319 19 R HA 0.442 4.782 4.340 -0.000 0.000 0.204 19 R C 0.948 177.390 176.300 0.237 0.000 0.954 19 R CA 0.496 56.728 56.100 0.221 0.000 1.066 19 R CB -0.197 30.236 30.300 0.221 0.000 0.991 19 R HN 0.598 nan 8.270 nan 0.000 0.486 20 A N 1.813 124.720 122.820 0.145 0.000 2.395 20 A HA 0.246 4.566 4.320 -0.000 0.000 0.286 20 A C -0.594 177.064 177.584 0.123 0.000 1.193 20 A CA -0.212 51.860 52.037 0.059 0.000 0.852 20 A CB -0.342 18.676 19.000 0.031 0.000 1.118 20 A HN 0.354 nan 8.150 nan 0.000 0.524 21 Y N 0.533 120.847 120.300 0.024 0.000 2.512 21 Y HA 0.689 5.239 4.550 -0.000 0.000 0.348 21 Y C 0.518 176.431 175.900 0.022 0.000 0.990 21 Y CA -0.684 57.429 58.100 0.022 0.000 1.033 21 Y CB 0.291 38.763 38.460 0.020 0.000 1.259 21 Y HN 0.649 nan 8.280 nan 0.000 0.461 22 T N 0.300 114.947 114.554 0.156 0.000 2.616 22 T HA 0.441 4.791 4.350 -0.000 0.000 0.327 22 T C -0.248 174.533 174.700 0.134 0.000 1.049 22 T CA -0.130 62.025 62.100 0.091 0.000 1.022 22 T CB 0.685 69.614 68.868 0.102 0.000 1.009 22 T HN 0.993 nan 8.240 nan 0.000 0.535 23 R N -1.035 119.521 120.500 0.093 0.000 3.971 23 R HA 0.316 4.656 4.340 -0.000 0.000 0.243 23 R C -0.559 175.791 176.300 0.082 0.000 1.054 23 R CA -0.355 55.808 56.100 0.104 0.000 1.243 23 R CB 0.113 30.451 30.300 0.064 0.000 1.244 23 R HN 1.115 nan 8.270 nan 0.000 0.547 24 C N 2.888 122.245 119.300 0.094 0.000 2.796 24 C HA 0.161 4.621 4.460 -0.000 0.000 0.394 24 C C 1.618 176.649 174.990 0.070 0.000 1.276 24 C CA 0.233 59.306 59.018 0.091 0.000 2.038 24 C CB 0.037 27.829 27.740 0.088 0.000 2.709 24 C HN 0.612 nan 8.230 nan 0.000 0.709 25 V N 3.964 123.919 119.914 0.069 0.000 2.788 25 V HA 0.031 4.151 4.120 -0.000 0.000 0.241 25 V C 2.512 178.632 176.094 0.044 0.000 1.083 25 V CA 1.011 63.342 62.300 0.051 0.000 1.103 25 V CB -0.774 31.081 31.823 0.054 0.000 0.800 25 V HN 0.817 nan 8.190 nan 0.000 0.476 26 R N 0.643 121.172 120.500 0.048 0.000 2.083 26 R HA -0.112 4.228 4.340 -0.000 0.000 0.237 26 R C 1.245 177.566 176.300 0.035 0.000 1.137 26 R CA 1.817 57.940 56.100 0.038 0.000 0.951 26 R CB -0.420 29.902 30.300 0.037 0.000 0.851 26 R HN 0.683 nan 8.270 nan 0.000 0.434 27 C N -4.158 115.166 119.300 0.040 0.000 3.157 27 C HA 0.738 5.198 4.460 -0.000 0.000 0.368 27 C C 1.426 176.443 174.990 0.046 0.000 1.623 27 C CA -0.677 58.364 59.018 0.039 0.000 1.530 27 C CB 0.861 28.623 27.740 0.037 0.000 2.152 27 C HN 0.369 nan 8.230 nan 0.000 0.456 28 G N -0.027 108.801 108.800 0.047 0.000 3.383 28 G HA2 0.270 4.230 3.960 -0.000 0.000 0.251 28 G HA3 0.270 4.230 3.960 -0.000 0.000 0.251 28 G C 0.482 175.425 174.900 0.071 0.000 1.203 28 G CA -0.193 44.942 45.100 0.059 0.000 0.852 28 G HN 0.754 nan 8.290 nan 0.000 0.531 29 R N 0.347 120.887 120.500 0.067 0.000 2.523 29 R HA 0.208 4.548 4.340 -0.000 0.000 0.281 29 R C 1.246 177.600 176.300 0.090 0.000 0.969 29 R CA 0.788 56.929 56.100 0.070 0.000 1.093 29 R CB 0.666 31.009 30.300 0.071 0.000 0.917 29 R HN 0.124 nan 8.270 nan 0.000 0.408 30 A N 4.816 127.686 122.820 0.084 0.000 2.192 30 A HA 0.235 4.555 4.320 -0.000 0.000 0.208 30 A C 0.309 177.937 177.584 0.074 0.000 1.220 30 A CA 0.174 52.277 52.037 0.111 0.000 0.900 30 A CB 0.281 19.335 19.000 0.089 0.000 0.937 30 A HN 0.588 nan 8.150 nan 0.000 0.487 31 R N -0.436 120.091 120.500 0.044 0.000 2.643 31 R HA 0.469 4.809 4.340 -0.000 0.000 0.272 31 R C 0.014 176.328 176.300 0.023 0.000 0.995 31 R CA 0.165 56.277 56.100 0.021 0.000 1.032 31 R CB 0.970 31.275 30.300 0.008 0.000 1.126 31 R HN 0.266 nan 8.270 nan 0.000 0.505 32 S N 0.343 116.034 115.700 -0.015 0.000 3.436 32 S HA -0.123 4.347 4.470 -0.000 0.000 0.393 32 S C -0.597 174.000 174.600 -0.005 0.000 0.914 32 S CA 0.285 58.454 58.200 -0.051 0.000 1.317 32 S CB -0.914 62.292 63.200 0.010 0.000 0.920 32 S HN 0.459 nan 8.310 nan 0.000 0.564 33 V N 2.307 122.199 119.914 -0.036 0.000 2.443 33 V HA 0.626 4.746 4.120 -0.000 0.000 0.293 33 V C -0.352 175.782 176.094 0.068 0.000 1.021 33 V CA -1.154 61.206 62.300 0.100 0.000 0.848 33 V CB 0.810 32.703 31.823 0.116 0.000 0.998 33 V HN 0.372 nan 8.190 nan 0.000 0.424 34 Y N 5.003 125.391 120.300 0.146 0.000 2.531 34 Y HA 0.334 4.884 4.550 -0.000 0.000 0.347 34 Y C 1.999 178.027 175.900 0.214 0.000 1.024 34 Y CA -0.607 57.609 58.100 0.193 0.000 1.306 34 Y CB 0.678 39.298 38.460 0.266 0.000 1.149 34 Y HN 0.813 nan 8.280 nan 0.000 0.527 35 R N 1.388 122.040 120.500 0.253 0.000 2.153 35 R HA -0.303 4.037 4.340 -0.000 0.000 0.252 35 R C 1.489 177.904 176.300 0.192 0.000 1.158 35 R CA 1.917 58.124 56.100 0.177 0.000 0.975 35 R CB -0.911 29.459 30.300 0.117 0.000 0.871 35 R HN 0.581 nan 8.270 nan 0.000 0.450 36 F N 1.507 121.526 119.950 0.116 0.000 1.990 36 F HA -0.200 4.327 4.527 -0.000 0.000 0.297 36 F C 2.001 177.774 175.800 -0.045 0.000 1.199 36 F CA 1.740 59.734 58.000 -0.010 0.000 1.184 36 F CB -0.652 38.316 39.000 -0.052 0.000 0.956 36 F HN -0.132 nan 8.300 nan 0.000 0.503 37 F N 0.504 120.765 119.950 0.517 0.000 2.126 37 F HA 0.025 4.552 4.527 -0.000 0.000 0.299 37 F C 2.322 178.199 175.800 0.129 0.000 1.096 37 F CA 1.709 59.878 58.000 0.282 0.000 1.255 37 F CB -1.086 38.054 39.000 0.234 0.000 0.997 37 F HN 0.357 nan 8.300 nan 0.000 0.479 38 G N 0.084 109.090 108.800 0.343 0.000 2.141 38 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.231 38 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.231 38 G C -0.009 175.012 174.900 0.201 0.000 0.984 38 G CA 0.021 45.245 45.100 0.207 0.000 0.660 38 G HN 0.276 nan 8.290 nan 0.000 0.525 39 L N 0.489 121.865 121.223 0.255 0.000 2.330 39 L HA 0.629 4.968 4.340 -0.000 0.000 0.271 39 L C 1.828 178.818 176.870 0.200 0.000 1.013 39 L CA -0.975 53.969 54.840 0.173 0.000 0.816 39 L CB 1.581 43.703 42.059 0.106 0.000 1.287 39 L HN 0.500 nan 8.230 nan 0.000 0.435 40 C N 0.630 120.018 119.300 0.146 0.000 2.711 40 C HA 0.217 4.677 4.460 -0.000 0.000 0.306 40 C C 1.928 177.016 174.990 0.163 0.000 1.479 40 C CA -0.405 58.711 59.018 0.163 0.000 2.271 40 C CB 0.178 27.981 27.740 0.104 0.000 2.155 40 C HN 1.040 nan 8.230 nan 0.000 0.674 41 R N 0.549 121.160 120.500 0.186 0.000 2.189 41 R HA 0.063 4.403 4.340 -0.000 0.000 0.218 41 R C 1.472 177.800 176.300 0.047 0.000 1.074 41 R CA 1.490 57.680 56.100 0.150 0.000 0.991 41 R CB -0.493 29.922 30.300 0.192 0.000 0.883 41 R HN 0.696 nan 8.270 nan 0.000 0.457 42 I N 0.977 121.577 120.570 0.049 0.000 2.185 42 I HA -0.182 3.988 4.170 -0.000 0.000 0.235 42 I C 2.252 178.377 176.117 0.014 0.000 1.069 42 I CA 0.644 61.963 61.300 0.032 0.000 1.354 42 I CB -1.477 36.544 38.000 0.036 0.000 1.093 42 I HN 0.231 nan 8.210 nan 0.000 0.411 43 C N 1.298 120.609 119.300 0.018 0.000 2.385 43 C HA -0.213 4.247 4.460 -0.000 0.000 0.275 43 C C 2.878 177.844 174.990 -0.041 0.000 1.207 43 C CA 0.822 59.843 59.018 0.005 0.000 1.760 43 C CB -1.539 26.214 27.740 0.022 0.000 2.051 43 C HN 0.585 nan 8.230 nan 0.000 0.467 44 L N 1.606 122.778 121.223 -0.085 0.000 2.013 44 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 44 L C 2.647 179.389 176.870 -0.213 0.000 1.073 44 L CA 2.237 56.940 54.840 -0.228 0.000 0.753 44 L CB -0.883 40.979 42.059 -0.329 0.000 0.890 44 L HN 0.311 nan 8.230 nan 0.000 0.432 45 R N -0.632 119.793 120.500 -0.126 0.000 2.066 45 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 45 R C 2.261 178.570 176.300 0.014 0.000 1.131 45 R CA 1.650 57.693 56.100 -0.095 0.000 0.955 45 R CB -0.231 30.065 30.300 -0.008 0.000 0.851 45 R HN 0.541 nan 8.270 nan 0.000 0.432 46 E N 0.214 120.452 120.200 0.063 0.000 2.160 46 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 46 E C 1.965 178.609 176.600 0.073 0.000 0.991 46 E CA 1.284 57.747 56.400 0.106 0.000 0.810 46 E CB 0.006 29.736 29.700 0.051 0.000 0.742 46 E HN 0.369 nan 8.360 nan 0.000 0.466 47 L N 0.120 121.342 121.223 -0.001 0.000 2.049 47 L HA -0.069 4.271 4.340 -0.000 0.000 0.203 47 L C 2.567 179.417 176.870 -0.033 0.000 1.074 47 L CA 0.786 55.617 54.840 -0.014 0.000 0.749 47 L CB -0.489 41.546 42.059 -0.040 0.000 0.907 47 L HN 0.126 nan 8.230 nan 0.000 0.439 48 A N -0.915 121.834 122.820 -0.119 0.000 2.084 48 A HA -0.258 4.062 4.320 -0.000 0.000 0.221 48 A C 2.043 179.540 177.584 -0.144 0.000 1.161 48 A CA 1.584 53.522 52.037 -0.165 0.000 0.653 48 A CB -0.768 18.070 19.000 -0.271 0.000 0.802 48 A HN 0.453 nan 8.150 nan 0.000 0.457 49 H N -0.453 118.592 119.070 -0.041 0.000 2.384 49 H HA 0.046 4.602 4.556 -0.000 0.000 0.300 49 H C 1.865 177.184 175.328 -0.016 0.000 1.057 49 H CA 1.494 57.527 56.048 -0.026 0.000 1.370 49 H CB -0.093 29.654 29.762 -0.025 0.000 1.417 49 H HN 0.542 nan 8.280 nan 0.000 0.527 50 K N -0.292 120.175 120.400 0.111 0.000 2.209 50 K HA -0.064 4.256 4.320 -0.000 0.000 0.204 50 K C 1.315 177.939 176.600 0.040 0.000 1.048 50 K CA 0.862 57.186 56.287 0.061 0.000 0.940 50 K CB 0.281 32.807 32.500 0.042 0.000 0.729 50 K HN 0.457 nan 8.250 nan 0.000 0.451 51 G N 0.830 109.647 108.800 0.028 0.000 2.195 51 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.224 51 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.224 51 G C 0.518 175.430 174.900 0.021 0.000 0.990 51 G CA 0.141 45.252 45.100 0.019 0.000 0.639 51 G HN 0.348 nan 8.290 nan 0.000 0.514 52 Q N -0.221 119.593 119.800 0.023 0.000 2.547 52 Q HA 0.262 4.602 4.340 -0.000 0.000 0.217 52 Q C 0.582 176.609 176.000 0.046 0.000 0.978 52 Q CA 0.410 56.232 55.803 0.032 0.000 0.962 52 Q CB 0.000 28.756 28.738 0.030 0.000 0.990 52 Q HN 0.543 nan 8.270 nan 0.000 0.538 53 L N 1.661 122.909 121.223 0.041 0.000 2.298 53 L HA 0.380 4.720 4.340 -0.000 0.000 0.284 53 L C -2.296 174.637 176.870 0.105 0.000 1.013 53 L CA -2.292 52.599 54.840 0.086 0.000 0.824 53 L CB 1.463 43.531 42.059 0.015 0.000 1.221 53 L HN -0.158 nan 8.230 nan 0.000 0.418 54 P HA 0.022 nan 4.420 nan 0.000 0.261 54 P C 0.882 178.248 177.300 0.111 0.000 1.183 54 P CA 0.529 63.694 63.100 0.109 0.000 0.761 54 P CB 0.684 32.449 31.700 0.108 0.000 0.785 55 G N 1.869 110.710 108.800 0.068 0.000 2.219 55 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.271 55 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.271 55 G C 0.317 175.248 174.900 0.051 0.000 0.991 55 G CA 0.276 45.407 45.100 0.052 0.000 0.685 55 G HN 0.520 nan 8.290 nan 0.000 0.531 56 V N 0.301 120.253 119.914 0.064 0.000 2.644 56 V HA 0.810 4.930 4.120 -0.000 0.000 0.295 56 V C 0.621 176.711 176.094 -0.007 0.000 1.053 56 V CA 0.025 62.346 62.300 0.035 0.000 0.987 56 V CB 1.704 33.546 31.823 0.032 0.000 1.006 56 V HN 0.665 nan 8.190 nan 0.000 0.472 57 R N 2.430 122.914 120.500 -0.026 0.000 2.664 57 R HA 0.265 4.605 4.340 -0.000 0.000 0.260 57 R C -1.269 175.012 176.300 -0.031 0.000 1.062 57 R CA -0.920 55.163 56.100 -0.029 0.000 0.902 57 R CB 1.326 31.622 30.300 -0.006 0.000 1.258 57 R HN 0.538 nan 8.270 nan 0.000 0.465 58 K N 2.587 122.963 120.400 -0.039 0.000 2.436 58 K HA 0.171 4.491 4.320 -0.000 0.000 0.282 58 K C -0.158 176.466 176.600 0.040 0.000 1.044 58 K CA 0.604 56.879 56.287 -0.020 0.000 1.028 58 K CB 0.683 33.165 32.500 -0.030 0.000 0.919 58 K HN 0.667 nan 8.250 nan 0.000 0.474 59 A N 2.839 125.716 122.820 0.095 0.000 2.281 59 A HA 0.283 4.603 4.320 -0.000 0.000 0.271 59 A C -0.040 177.679 177.584 0.226 0.000 1.196 59 A CA 0.202 52.362 52.037 0.206 0.000 0.807 59 A CB 0.277 19.514 19.000 0.395 0.000 1.138 59 A HN 0.699 nan 8.150 nan 0.000 0.506 60 S N -1.155 114.780 115.700 0.391 0.000 2.243 60 S HA 0.430 4.900 4.470 -0.000 0.000 0.296 60 S C -1.177 173.642 174.600 0.366 0.000 0.803 60 S CA 0.179 58.523 58.200 0.241 0.000 0.898 60 S CB -0.753 62.516 63.200 0.116 0.000 1.230 60 S HN 1.742 nan 8.310 nan 0.000 0.420 61 W N 0.000 121.296 121.300 -0.007 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 29.457 29.460 -0.005 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535