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 3f1g_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 0.000 177.599 177.584 0.026 0.000 1.274 2 A CA 0.000 52.050 52.037 0.021 0.000 0.836 2 A CB 0.000 19.012 19.000 0.021 0.000 0.831 3 R N -0.357 120.158 120.500 0.025 0.000 2.561 3 R HA 0.192 4.532 4.340 -0.000 0.000 0.213 3 R C 1.543 177.861 176.300 0.031 0.000 0.885 3 R CA 0.877 56.994 56.100 0.029 0.000 1.002 3 R CB 0.143 30.457 30.300 0.023 0.000 1.432 3 R HN 0.314 nan 8.270 nan 0.000 0.651 4 K N 1.007 121.422 120.400 0.025 0.000 2.005 4 K HA 0.180 4.500 4.320 -0.000 0.000 0.206 4 K C 1.689 178.304 176.600 0.024 0.000 1.044 4 K CA 1.681 57.981 56.287 0.022 0.000 0.942 4 K CB -0.241 32.269 32.500 0.017 0.000 0.727 4 K HN 0.166 nan 8.250 nan 0.000 0.439 5 A N 1.122 123.957 122.820 0.024 0.000 2.125 5 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 5 A C 2.087 179.694 177.584 0.039 0.000 1.156 5 A CA 1.072 53.124 52.037 0.026 0.000 0.671 5 A CB -0.688 18.327 19.000 0.024 0.000 0.794 5 A HN 0.401 nan 8.150 nan 0.000 0.459 6 L N 0.060 121.312 121.223 0.047 0.000 1.976 6 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 6 L C 2.525 179.443 176.870 0.080 0.000 1.071 6 L CA 2.360 57.244 54.840 0.074 0.000 0.746 6 L CB -0.357 41.743 42.059 0.068 0.000 0.890 6 L HN 0.651 nan 8.230 nan 0.000 0.432 7 I N -3.387 117.216 120.570 0.055 0.000 2.546 7 I HA -0.169 4.001 4.170 -0.000 0.000 0.255 7 I C 2.162 178.284 176.117 0.008 0.000 1.163 7 I CA 0.845 62.168 61.300 0.039 0.000 1.457 7 I CB -0.403 37.617 38.000 0.033 0.000 1.092 7 I HN 0.169 nan 8.210 nan 0.000 0.434 8 E N 2.012 122.218 120.200 0.010 0.000 2.015 8 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 8 E C 2.139 178.727 176.600 -0.019 0.000 0.991 8 E CA 1.317 57.714 56.400 -0.005 0.000 0.802 8 E CB -0.282 29.419 29.700 0.002 0.000 0.759 8 E HN 0.448 nan 8.360 nan 0.000 0.447 9 K N 0.065 120.464 120.400 -0.003 0.000 2.286 9 K HA -0.133 4.187 4.320 -0.000 0.000 0.203 9 K C 1.538 178.091 176.600 -0.079 0.000 1.045 9 K CA 1.170 57.452 56.287 -0.009 0.000 0.935 9 K CB -0.131 32.393 32.500 0.041 0.000 0.737 9 K HN 0.129 nan 8.250 nan 0.000 0.460 10 A N 0.749 123.497 122.820 -0.120 0.000 2.235 10 A HA -0.061 4.259 4.320 -0.000 0.000 0.208 10 A C 1.332 178.764 177.584 -0.254 0.000 1.172 10 A CA 0.830 52.672 52.037 -0.324 0.000 0.786 10 A CB -0.030 18.825 19.000 -0.242 0.000 0.804 10 A HN 0.376 nan 8.150 nan 0.000 0.479 11 K N -1.091 119.225 120.400 -0.139 0.000 2.329 11 K HA 0.136 4.456 4.320 -0.000 0.000 0.198 11 K C 2.095 178.646 176.600 -0.083 0.000 1.085 11 K CA 0.386 56.613 56.287 -0.099 0.000 0.961 11 K CB 0.054 32.518 32.500 -0.060 0.000 0.971 11 K HN 0.344 nan 8.250 nan 0.000 0.502 12 R N 1.619 122.076 120.500 -0.071 0.000 2.062 12 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 12 R C -0.207 176.061 176.300 -0.052 0.000 1.136 12 R CA 1.637 57.706 56.100 -0.051 0.000 0.948 12 R CB -0.325 29.953 30.300 -0.037 0.000 0.845 12 R HN -0.028 nan 8.270 nan 0.000 0.430 13 T N 2.017 116.538 114.554 -0.056 0.000 2.898 13 T HA -0.071 4.279 4.350 -0.000 0.000 0.464 13 T C -2.026 172.647 174.700 -0.044 0.000 0.778 13 T CA 0.464 62.541 62.100 -0.039 0.000 2.398 13 T CB -0.267 68.579 68.868 -0.037 0.000 1.647 13 T HN 0.493 nan 8.240 nan 0.000 0.549 14 P HA 0.116 nan 4.420 nan 0.000 0.245 14 P C 0.643 177.867 177.300 -0.127 0.000 1.212 14 P CA 0.772 63.831 63.100 -0.067 0.000 0.774 14 P CB 0.568 32.241 31.700 -0.045 0.000 0.999 15 K N -0.710 119.605 120.400 -0.142 0.000 2.175 15 K HA 0.340 4.660 4.320 -0.000 0.000 0.257 15 K C 0.037 176.497 176.600 -0.235 0.000 1.026 15 K CA -1.182 54.895 56.287 -0.350 0.000 0.866 15 K CB 0.089 32.364 32.500 -0.375 0.000 1.474 15 K HN -0.171 nan 8.250 nan 0.000 0.442 16 F N 2.262 122.219 119.950 0.011 0.000 2.613 16 F HA -0.169 4.358 4.527 -0.000 0.000 0.373 16 F C 1.864 177.673 175.800 0.014 0.000 1.085 16 F CA 0.372 58.380 58.000 0.012 0.000 1.309 16 F CB -0.110 38.898 39.000 0.014 0.000 0.986 16 F HN 0.486 nan 8.300 nan 0.000 0.592 17 K N 0.232 120.738 120.400 0.178 0.000 2.574 17 K HA -0.025 4.295 4.320 -0.000 0.000 0.193 17 K C 0.964 177.633 176.600 0.114 0.000 1.035 17 K CA 1.188 57.538 56.287 0.105 0.000 0.982 17 K CB -0.400 32.142 32.500 0.069 0.000 0.795 17 K HN 0.537 nan 8.250 nan 0.000 0.491 18 V N 0.648 120.653 119.914 0.152 0.000 2.307 18 V HA -0.153 3.967 4.120 -0.000 0.000 0.245 18 V C 1.896 178.067 176.094 0.129 0.000 1.045 18 V CA 1.489 63.854 62.300 0.109 0.000 1.024 18 V CB -0.639 31.223 31.823 0.065 0.000 0.651 18 V HN 0.260 nan 8.190 nan 0.000 0.449 19 R N 1.190 121.792 120.500 0.170 0.000 2.357 19 R HA 0.220 4.560 4.340 -0.000 0.000 0.202 19 R C 0.981 177.403 176.300 0.204 0.000 1.047 19 R CA 0.593 56.811 56.100 0.197 0.000 1.034 19 R CB -0.826 29.597 30.300 0.205 0.000 0.875 19 R HN 0.537 nan 8.270 nan 0.000 0.473 20 A N 1.253 124.150 122.820 0.127 0.000 2.451 20 A HA 0.303 4.623 4.320 -0.000 0.000 0.266 20 A C -0.544 177.115 177.584 0.126 0.000 1.119 20 A CA -0.114 51.955 52.037 0.052 0.000 0.786 20 A CB -0.403 18.616 19.000 0.031 0.000 1.061 20 A HN 0.378 nan 8.150 nan 0.000 0.503 21 Y N 0.298 120.613 120.300 0.024 0.000 2.553 21 Y HA 0.704 5.254 4.550 -0.000 0.000 0.347 21 Y C 0.430 176.341 175.900 0.019 0.000 1.019 21 Y CA -0.636 57.476 58.100 0.019 0.000 1.032 21 Y CB 0.404 38.874 38.460 0.016 0.000 1.284 21 Y HN 0.680 nan 8.280 nan 0.000 0.466 22 T N 0.213 114.881 114.554 0.190 0.000 2.640 22 T HA 0.519 4.869 4.350 -0.000 0.000 0.316 22 T C -0.326 174.463 174.700 0.147 0.000 1.036 22 T CA -0.265 61.901 62.100 0.110 0.000 1.009 22 T CB 0.970 69.901 68.868 0.104 0.000 1.017 22 T HN 0.971 nan 8.240 nan 0.000 0.530 23 R N -0.682 119.873 120.500 0.091 0.000 2.808 23 R HA 0.329 4.668 4.340 -0.000 0.000 0.254 23 R C -0.919 175.428 176.300 0.078 0.000 1.145 23 R CA -0.442 55.716 56.100 0.096 0.000 1.066 23 R CB 0.508 30.838 30.300 0.050 0.000 1.268 23 R HN 1.085 nan 8.270 nan 0.000 0.447 24 C N 4.862 124.213 119.300 0.085 0.000 2.523 24 C HA 0.090 4.550 4.460 -0.000 0.000 0.406 24 C C 1.915 176.948 174.990 0.071 0.000 1.449 24 C CA -0.029 59.040 59.018 0.085 0.000 1.588 24 C CB -0.650 27.137 27.740 0.078 0.000 2.514 24 C HN 0.702 nan 8.230 nan 0.000 0.606 25 V N 7.039 126.998 119.914 0.075 0.000 2.343 25 V HA -0.132 3.988 4.120 -0.000 0.000 0.247 25 V C 2.488 178.613 176.094 0.051 0.000 1.051 25 V CA 2.043 64.378 62.300 0.058 0.000 1.036 25 V CB -0.757 31.105 31.823 0.064 0.000 0.654 25 V HN 0.877 nan 8.190 nan 0.000 0.451 26 R N -0.191 120.343 120.500 0.057 0.000 2.029 26 R HA -0.081 4.259 4.340 -0.000 0.000 0.210 26 R C 2.537 178.863 176.300 0.042 0.000 1.272 26 R CA 1.498 57.626 56.100 0.047 0.000 0.998 26 R CB -0.990 29.339 30.300 0.047 0.000 0.823 26 R HN 0.644 nan 8.270 nan 0.000 0.481 27 C N -0.252 119.074 119.300 0.044 0.000 2.398 27 C HA 0.033 4.493 4.460 -0.000 0.000 0.282 27 C C 1.702 176.716 174.990 0.041 0.000 1.275 27 C CA 0.225 59.266 59.018 0.039 0.000 1.797 27 C CB -1.569 26.194 27.740 0.039 0.000 1.991 27 C HN 0.878 nan 8.230 nan 0.000 0.505 28 G N 0.225 109.054 108.800 0.049 0.000 2.143 28 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.248 28 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.248 28 G C 0.144 175.082 174.900 0.063 0.000 0.991 28 G CA 0.405 45.537 45.100 0.054 0.000 0.689 28 G HN 0.954 nan 8.290 nan 0.000 0.522 29 R N 0.124 120.659 120.500 0.059 0.000 2.756 29 R HA 0.566 4.906 4.340 -0.000 0.000 0.264 29 R C 1.618 177.962 176.300 0.073 0.000 1.026 29 R CA 1.373 57.505 56.100 0.054 0.000 1.121 29 R CB 0.405 30.732 30.300 0.045 0.000 0.999 29 R HN 0.588 nan 8.270 nan 0.000 0.449 30 A N 4.317 127.173 122.820 0.060 0.000 1.973 30 A HA 0.139 4.459 4.320 -0.000 0.000 0.210 30 A C 0.068 177.675 177.584 0.038 0.000 1.200 30 A CA 0.475 52.557 52.037 0.075 0.000 0.707 30 A CB -0.051 18.959 19.000 0.017 0.000 0.862 30 A HN 0.708 nan 8.150 nan 0.000 0.461 31 R N -1.755 118.748 120.500 0.005 0.000 2.674 31 R HA 0.684 5.024 4.340 -0.000 0.000 0.266 31 R C -0.049 176.230 176.300 -0.034 0.000 1.016 31 R CA -0.059 56.029 56.100 -0.020 0.000 1.062 31 R CB 0.506 30.788 30.300 -0.030 0.000 1.142 31 R HN 0.009 nan 8.270 nan 0.000 0.517 32 S N -1.049 114.602 115.700 -0.081 0.000 3.641 32 S HA -0.109 4.361 4.470 -0.000 0.000 0.346 32 S C -0.392 174.088 174.600 -0.200 0.000 1.074 32 S CA 0.702 58.809 58.200 -0.155 0.000 1.026 32 S CB -1.044 62.109 63.200 -0.078 0.000 0.908 32 S HN 0.429 nan 8.310 nan 0.000 0.479 33 V N 2.261 122.081 119.914 -0.156 0.000 2.370 33 V HA 0.389 4.509 4.120 -0.000 0.000 0.279 33 V C 0.046 176.087 176.094 -0.088 0.000 1.029 33 V CA -0.597 61.671 62.300 -0.053 0.000 0.870 33 V CB 0.706 32.556 31.823 0.044 0.000 0.984 33 V HN 0.413 nan 8.190 nan 0.000 0.451 34 Y N 4.603 124.989 120.300 0.145 0.000 2.377 34 Y HA 0.276 4.826 4.550 -0.000 0.000 0.330 34 Y C 1.690 177.717 175.900 0.211 0.000 1.108 34 Y CA -0.312 57.906 58.100 0.196 0.000 1.308 34 Y CB 0.694 39.326 38.460 0.286 0.000 1.216 34 Y HN 0.529 nan 8.280 nan 0.000 0.518 35 R N 1.689 122.374 120.500 0.309 0.000 2.096 35 R HA -0.192 4.148 4.340 -0.000 0.000 0.235 35 R C 1.710 178.138 176.300 0.213 0.000 1.127 35 R CA 1.487 57.711 56.100 0.206 0.000 0.968 35 R CB -0.402 29.986 30.300 0.146 0.000 0.861 35 R HN 0.696 nan 8.270 nan 0.000 0.440 36 F N 0.915 120.947 119.950 0.137 0.000 2.075 36 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 36 F C 1.589 177.305 175.800 -0.140 0.000 1.113 36 F CA 1.588 59.560 58.000 -0.046 0.000 1.218 36 F CB -0.153 38.773 39.000 -0.124 0.000 0.984 36 F HN -0.165 nan 8.300 nan 0.000 0.472 37 F N 0.028 120.210 119.950 0.386 0.000 2.754 37 F HA 0.270 4.797 4.527 -0.000 0.000 0.297 37 F C 1.910 177.791 175.800 0.136 0.000 1.122 37 F CA 0.590 58.736 58.000 0.243 0.000 1.400 37 F CB -0.523 38.617 39.000 0.234 0.000 1.117 37 F HN 0.104 nan 8.300 nan 0.000 0.587 38 G N 1.652 110.628 108.800 0.293 0.000 2.225 38 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.267 38 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.267 38 G C -0.179 174.842 174.900 0.201 0.000 1.024 38 G CA 0.235 45.449 45.100 0.189 0.000 0.784 38 G HN 0.327 nan 8.290 nan 0.000 0.507 39 L N -0.850 120.540 121.223 0.278 0.000 2.371 39 L HA 0.580 4.919 4.340 -0.000 0.000 0.262 39 L C 1.456 178.465 176.870 0.231 0.000 1.006 39 L CA -1.127 53.844 54.840 0.218 0.000 0.818 39 L CB 1.968 44.146 42.059 0.198 0.000 1.354 39 L HN 0.469 nan 8.230 nan 0.000 0.415 40 C N 0.103 119.496 119.300 0.154 0.000 2.639 40 C HA 0.238 4.698 4.460 -0.000 0.000 0.360 40 C C 1.990 177.092 174.990 0.187 0.000 1.351 40 C CA -0.435 58.663 59.018 0.133 0.000 2.408 40 C CB 0.483 28.272 27.740 0.081 0.000 2.517 40 C HN 1.054 nan 8.230 nan 0.000 0.696 41 R N 0.951 121.567 120.500 0.193 0.000 2.092 41 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 41 R C 1.586 177.957 176.300 0.118 0.000 1.119 41 R CA 1.521 57.783 56.100 0.271 0.000 0.970 41 R CB -0.404 30.038 30.300 0.237 0.000 0.864 41 R HN 0.684 nan 8.270 nan 0.000 0.440 42 I N 2.644 123.261 120.570 0.078 0.000 2.133 42 I HA -0.249 3.921 4.170 -0.000 0.000 0.238 42 I C 3.029 179.165 176.117 0.031 0.000 1.074 42 I CA 0.936 62.263 61.300 0.045 0.000 1.342 42 I CB -1.488 36.531 38.000 0.033 0.000 1.053 42 I HN 0.510 nan 8.210 nan 0.000 0.404 43 C N 1.587 120.908 119.300 0.034 0.000 2.401 43 C HA -0.159 4.301 4.460 -0.000 0.000 0.276 43 C C 2.788 177.778 174.990 0.001 0.000 1.233 43 C CA 0.731 59.763 59.018 0.024 0.000 1.753 43 C CB -1.933 25.829 27.740 0.036 0.000 2.029 43 C HN 0.602 nan 8.230 nan 0.000 0.478 44 L N 1.672 122.876 121.223 -0.030 0.000 2.093 44 L HA 0.016 4.356 4.340 -0.000 0.000 0.208 44 L C 2.753 179.557 176.870 -0.110 0.000 1.085 44 L CA 2.334 57.088 54.840 -0.143 0.000 0.755 44 L CB -1.244 40.621 42.059 -0.324 0.000 0.904 44 L HN 0.407 nan 8.230 nan 0.000 0.435 45 R N 0.214 120.695 120.500 -0.032 0.000 2.105 45 R HA -0.204 4.136 4.340 -0.000 0.000 0.239 45 R C 2.039 178.455 176.300 0.193 0.000 1.135 45 R CA 2.033 58.175 56.100 0.069 0.000 0.967 45 R CB -0.277 30.075 30.300 0.086 0.000 0.861 45 R HN 0.665 nan 8.270 nan 0.000 0.442 46 E N 0.451 120.700 120.200 0.080 0.000 2.072 46 E HA -0.150 4.200 4.350 -0.000 0.000 0.190 46 E C 2.148 178.794 176.600 0.076 0.000 0.982 46 E CA 1.333 57.772 56.400 0.065 0.000 0.803 46 E CB -0.104 29.606 29.700 0.017 0.000 0.755 46 E HN 0.334 nan 8.360 nan 0.000 0.453 47 L N 0.859 122.101 121.223 0.031 0.000 2.056 47 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 47 L C 2.654 179.530 176.870 0.011 0.000 1.078 47 L CA 0.969 55.821 54.840 0.020 0.000 0.749 47 L CB -0.573 41.487 42.059 0.002 0.000 0.901 47 L HN 0.150 nan 8.230 nan 0.000 0.433 48 A N -0.677 122.121 122.820 -0.038 0.000 1.917 48 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 48 A C 2.162 179.694 177.584 -0.086 0.000 1.182 48 A CA 1.658 53.640 52.037 -0.091 0.000 0.633 48 A CB -0.894 17.999 19.000 -0.180 0.000 0.819 48 A HN 0.454 nan 8.150 nan 0.000 0.448 49 H N -0.480 118.569 119.070 -0.035 0.000 2.389 49 H HA -0.030 4.526 4.556 -0.000 0.000 0.299 49 H C 1.520 176.841 175.328 -0.011 0.000 1.081 49 H CA 1.446 57.481 56.048 -0.021 0.000 1.345 49 H CB 0.011 29.760 29.762 -0.021 0.000 1.393 49 H HN 0.321 nan 8.280 nan 0.000 0.520 50 K N 0.148 120.615 120.400 0.112 0.000 2.442 50 K HA -0.057 4.263 4.320 -0.000 0.000 0.198 50 K C 1.425 178.050 176.600 0.041 0.000 1.042 50 K CA 0.739 57.064 56.287 0.063 0.000 0.958 50 K CB -0.153 32.377 32.500 0.049 0.000 0.766 50 K HN 0.570 nan 8.250 nan 0.000 0.474 51 G N 1.310 110.126 108.800 0.028 0.000 2.184 51 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.264 51 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.264 51 G C 0.527 175.445 174.900 0.030 0.000 0.975 51 G CA 0.516 45.627 45.100 0.019 0.000 0.642 51 G HN 0.475 nan 8.290 nan 0.000 0.536 52 Q N -0.319 119.503 119.800 0.037 0.000 2.408 52 Q HA 0.382 4.722 4.340 -0.000 0.000 0.214 52 Q C 0.346 176.389 176.000 0.072 0.000 0.957 52 Q CA 0.391 56.222 55.803 0.048 0.000 0.965 52 Q CB 0.067 28.833 28.738 0.046 0.000 0.991 52 Q HN 0.551 nan 8.270 nan 0.000 0.505 53 L N 1.537 122.805 121.223 0.076 0.000 2.415 53 L HA 0.393 4.733 4.340 -0.000 0.000 0.268 53 L C -2.444 174.500 176.870 0.123 0.000 0.984 53 L CA -2.225 52.697 54.840 0.137 0.000 0.853 53 L CB 1.794 43.940 42.059 0.144 0.000 1.215 53 L HN -0.143 nan 8.230 nan 0.000 0.419 54 P HA 0.038 nan 4.420 nan 0.000 0.261 54 P C 0.963 178.317 177.300 0.089 0.000 1.183 54 P CA 0.977 64.129 63.100 0.087 0.000 0.761 54 P CB 0.883 32.631 31.700 0.081 0.000 0.785 55 G N 2.194 111.027 108.800 0.055 0.000 2.674 55 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.236 55 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.236 55 G C 0.316 175.237 174.900 0.034 0.000 1.178 55 G CA 0.207 45.331 45.100 0.039 0.000 0.721 55 G HN 0.577 nan 8.290 nan 0.000 0.515 56 V N 2.593 122.546 119.914 0.065 0.000 2.555 56 V HA 0.338 4.458 4.120 -0.000 0.000 0.299 56 V C 0.839 176.928 176.094 -0.010 0.000 1.012 56 V CA 1.616 63.941 62.300 0.041 0.000 1.180 56 V CB 0.615 32.484 31.823 0.076 0.000 0.887 56 V HN 0.773 nan 8.190 nan 0.000 0.476 57 R N 4.236 124.718 120.500 -0.030 0.000 2.739 57 R HA 0.331 4.671 4.340 -0.000 0.000 0.271 57 R C -0.696 175.575 176.300 -0.047 0.000 1.010 57 R CA -1.111 54.966 56.100 -0.039 0.000 0.897 57 R CB 1.223 31.514 30.300 -0.016 0.000 1.236 57 R HN 0.450 nan 8.270 nan 0.000 0.466 58 K N 2.121 122.486 120.400 -0.058 0.000 2.395 58 K HA 0.116 4.436 4.320 -0.000 0.000 0.283 58 K C -0.853 175.750 176.600 0.004 0.000 1.068 58 K CA 0.359 56.614 56.287 -0.053 0.000 1.039 58 K CB 0.349 32.812 32.500 -0.062 0.000 0.924 58 K HN 0.621 nan 8.250 nan 0.000 0.468 59 A N 3.256 126.100 122.820 0.039 0.000 2.340 59 A HA 0.528 4.848 4.320 -0.000 0.000 0.268 59 A C -0.448 177.220 177.584 0.141 0.000 1.100 59 A CA -0.231 51.891 52.037 0.141 0.000 0.803 59 A CB 0.401 19.545 19.000 0.240 0.000 1.043 59 A HN 0.775 nan 8.150 nan 0.000 0.488 60 S N 0.289 116.131 115.700 0.237 0.000 2.586 60 S HA 0.619 5.089 4.470 -0.000 0.000 0.296 60 S C -0.994 173.760 174.600 0.256 0.000 1.120 60 S CA -0.469 57.789 58.200 0.097 0.000 0.927 60 S CB -0.309 62.894 63.200 0.005 0.000 1.114 60 S HN 1.979 nan 8.310 nan 0.000 0.453 61 W N 0.000 121.293 121.300 -0.012 0.000 2.388 61 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 61 W CA 0.000 57.339 57.345 -0.010 0.000 1.226 61 W CB 0.000 29.454 29.460 -0.010 0.000 1.126 61 W HN 0.000 nan 8.180 nan 0.000 0.535