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 3fxd_1_D DATA FIRST_RESID 30 DATA SEQUENCE TDATLGSVYS EIISPVKDCI LTVAKAVSFN PGGKDNTDAV EVLTELNTKV DATA SEQUENCE ERAALNQ 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 30 T HA 0.000 nan 4.350 nan 0.000 0.228 30 T C 0.000 174.703 174.700 0.004 0.000 1.109 30 T CA 0.000 62.102 62.100 0.004 0.000 1.349 30 T CB 0.000 68.870 68.868 0.003 0.000 0.612 31 D N 2.313 122.715 120.400 0.004 0.000 2.399 31 D HA 0.553 5.193 4.640 -0.000 0.000 0.241 31 D C 0.629 176.933 176.300 0.007 0.000 1.133 31 D CA 0.232 54.235 54.000 0.005 0.000 0.890 31 D CB 1.010 41.813 40.800 0.004 0.000 1.201 31 D HN 0.452 nan 8.370 nan 0.000 0.432 32 A N 2.366 125.190 122.820 0.007 0.000 2.547 32 A HA 0.466 4.785 4.320 -0.000 0.000 0.233 32 A C 0.422 178.014 177.584 0.012 0.000 1.067 32 A CA 0.548 52.591 52.037 0.009 0.000 0.763 32 A CB -0.140 18.865 19.000 0.008 0.000 1.007 32 A HN 0.685 nan 8.150 nan 0.000 0.506 33 T N -0.971 113.593 114.554 0.017 0.000 2.843 33 T HA 0.468 4.818 4.350 -0.000 0.000 0.302 33 T C 0.563 175.280 174.700 0.029 0.000 1.232 33 T CA -0.675 61.437 62.100 0.020 0.000 1.009 33 T CB 0.521 69.400 68.868 0.019 0.000 1.254 33 T HN 0.274 nan 8.240 nan 0.000 0.504 34 L N 1.641 122.881 121.223 0.029 0.000 2.051 34 L HA 0.060 4.400 4.340 -0.000 0.000 0.214 34 L C 2.740 179.649 176.870 0.064 0.000 1.076 34 L CA 2.740 57.604 54.840 0.040 0.000 0.758 34 L CB -1.205 40.870 42.059 0.027 0.000 0.890 34 L HN 1.047 nan 8.230 nan 0.000 0.433 35 G N -1.696 107.137 108.800 0.055 0.000 2.421 35 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.216 35 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.216 35 G C 1.692 176.649 174.900 0.094 0.000 1.171 35 G CA 1.074 46.220 45.100 0.077 0.000 0.775 35 G HN 0.539 nan 8.290 nan 0.000 0.543 36 S N 0.186 115.920 115.700 0.057 0.000 2.423 36 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 36 S C 2.252 176.871 174.600 0.031 0.000 1.014 36 S CA 1.202 59.425 58.200 0.038 0.000 0.965 36 S CB -0.264 62.948 63.200 0.021 0.000 0.785 36 S HN 0.098 nan 8.310 nan 0.000 0.495 37 V N 0.785 120.727 119.914 0.046 0.000 2.295 37 V HA -0.144 3.975 4.120 -0.000 0.000 0.246 37 V C 2.230 178.344 176.094 0.034 0.000 1.049 37 V CA 2.077 64.398 62.300 0.036 0.000 1.024 37 V CB -0.985 30.867 31.823 0.048 0.000 0.648 37 V HN 0.637 nan 8.190 nan 0.000 0.447 38 Y N 1.872 122.170 120.300 -0.004 0.000 2.133 38 Y HA -0.244 4.306 4.550 -0.000 0.000 0.287 38 Y C 2.846 178.743 175.900 -0.005 0.000 1.134 38 Y CA 2.046 60.143 58.100 -0.004 0.000 1.133 38 Y CB -0.253 38.204 38.460 -0.004 0.000 0.987 38 Y HN 0.352 nan 8.280 nan 0.000 0.502 39 S N -0.781 114.891 115.700 -0.046 0.000 2.453 39 S HA -0.108 4.361 4.470 -0.000 0.000 0.231 39 S C 1.373 175.899 174.600 -0.123 0.000 1.005 39 S CA 1.357 59.496 58.200 -0.101 0.000 0.949 39 S CB -0.278 62.956 63.200 0.055 0.000 0.774 39 S HN 0.675 nan 8.310 nan 0.000 0.510 40 E N -0.190 119.957 120.200 -0.088 0.000 2.489 40 E HA 0.388 4.738 4.350 -0.000 0.000 0.204 40 E C 1.076 177.628 176.600 -0.080 0.000 1.006 40 E CA 0.094 56.452 56.400 -0.070 0.000 0.936 40 E CB 0.374 30.055 29.700 -0.033 0.000 1.002 40 E HN 0.554 nan 8.360 nan 0.000 0.488 41 I N -0.286 120.220 120.570 -0.106 0.000 3.738 41 I HA -0.017 4.152 4.170 -0.000 0.000 0.250 41 I C 1.708 177.746 176.117 -0.133 0.000 1.117 41 I CA -0.241 61.005 61.300 -0.091 0.000 1.624 41 I CB 0.034 38.003 38.000 -0.051 0.000 1.637 41 I HN -0.040 nan 8.210 nan 0.000 0.431 42 I N 1.070 121.543 120.570 -0.162 0.000 2.087 42 I HA -0.352 3.818 4.170 -0.000 0.000 0.240 42 I C 2.724 178.674 176.117 -0.277 0.000 1.054 42 I CA 1.923 63.113 61.300 -0.184 0.000 1.311 42 I CB -1.362 36.550 38.000 -0.148 0.000 1.024 42 I HN 0.278 nan 8.210 nan 0.000 0.402 43 S N 0.934 116.318 115.700 -0.527 0.000 2.359 43 S HA -0.089 4.381 4.470 -0.000 0.000 0.224 43 S C -0.223 174.247 174.600 -0.215 0.000 1.035 43 S CA 1.709 59.646 58.200 -0.439 0.000 1.018 43 S CB -1.049 61.796 63.200 -0.591 0.000 0.876 43 S HN 0.201 nan 8.310 nan 0.000 0.448 44 P HA 0.010 nan 4.420 nan 0.000 0.218 44 P C 1.502 178.749 177.300 -0.088 0.000 1.149 44 P CA 0.667 63.701 63.100 -0.110 0.000 0.817 44 P CB -0.041 31.603 31.700 -0.094 0.000 0.785 45 V N 0.606 120.465 119.914 -0.091 0.000 2.453 45 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 45 V C 2.521 178.576 176.094 -0.065 0.000 1.048 45 V CA 1.498 63.758 62.300 -0.066 0.000 1.049 45 V CB -0.973 30.816 31.823 -0.057 0.000 0.672 45 V HN 0.146 nan 8.190 nan 0.000 0.457 46 K N 0.378 120.732 120.400 -0.076 0.000 2.063 46 K HA -0.245 4.074 4.320 -0.000 0.000 0.208 46 K C 1.711 178.273 176.600 -0.063 0.000 1.048 46 K CA 2.092 58.341 56.287 -0.062 0.000 0.928 46 K CB -0.457 32.008 32.500 -0.058 0.000 0.713 46 K HN 0.429 nan 8.250 nan 0.000 0.442 47 D N 0.597 120.957 120.400 -0.067 0.000 2.144 47 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 47 D C 2.091 178.355 176.300 -0.060 0.000 0.984 47 D CA 1.040 55.004 54.000 -0.059 0.000 0.834 47 D CB -0.540 40.226 40.800 -0.056 0.000 0.955 47 D HN 0.254 nan 8.370 nan 0.000 0.465 48 C N 0.395 119.661 119.300 -0.058 0.000 2.429 48 C HA -0.040 4.420 4.460 -0.000 0.000 0.277 48 C C 2.842 177.791 174.990 -0.068 0.000 1.262 48 C CA -0.052 58.934 59.018 -0.054 0.000 1.733 48 C CB -0.927 26.787 27.740 -0.043 0.000 2.010 48 C HN 0.329 nan 8.230 nan 0.000 0.483 49 I N 0.628 121.154 120.570 -0.073 0.000 2.179 49 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 49 I C 2.405 178.432 176.117 -0.151 0.000 1.088 49 I CA 1.580 62.822 61.300 -0.097 0.000 1.357 49 I CB -0.406 37.548 38.000 -0.076 0.000 1.051 49 I HN 0.318 nan 8.210 nan 0.000 0.409 50 L N -0.175 120.974 121.223 -0.123 0.000 2.093 50 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 50 L C 2.595 179.378 176.870 -0.145 0.000 1.085 50 L CA 1.373 56.131 54.840 -0.137 0.000 0.755 50 L CB -0.940 41.066 42.059 -0.088 0.000 0.904 50 L HN 0.270 nan 8.230 nan 0.000 0.435 51 T N -0.452 114.037 114.554 -0.108 0.000 2.746 51 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 51 T C 2.010 176.646 174.700 -0.107 0.000 1.039 51 T CA 1.231 63.280 62.100 -0.086 0.000 1.142 51 T CB -0.127 68.707 68.868 -0.056 0.000 0.866 51 T HN 0.061 nan 8.240 nan 0.000 0.444 52 V N 1.506 121.339 119.914 -0.136 0.000 2.358 52 V HA -0.097 4.023 4.120 -0.000 0.000 0.246 52 V C 2.837 178.704 176.094 -0.378 0.000 1.047 52 V CA 1.580 63.796 62.300 -0.140 0.000 1.035 52 V CB -1.085 30.685 31.823 -0.089 0.000 0.658 52 V HN 0.509 nan 8.190 nan 0.000 0.452 53 A N -0.224 122.210 122.820 -0.644 0.000 1.898 53 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 53 A C 2.229 179.495 177.584 -0.530 0.000 1.181 53 A CA 1.590 52.908 52.037 -1.198 0.000 0.620 53 A CB -0.341 18.181 19.000 -0.797 0.000 0.819 53 A HN 0.531 nan 8.150 nan 0.000 0.442 54 K N -0.084 120.166 120.400 -0.250 0.000 2.432 54 K HA 0.247 4.567 4.320 -0.000 0.000 0.196 54 K C 0.866 177.452 176.600 -0.023 0.000 1.038 54 K CA 0.270 56.500 56.287 -0.094 0.000 0.986 54 K CB -0.209 32.248 32.500 -0.072 0.000 0.782 54 K HN 0.469 nan 8.250 nan 0.000 0.485 55 A N 0.830 123.641 122.820 -0.016 0.000 2.406 55 A HA 0.054 4.374 4.320 -0.000 0.000 0.243 55 A C 1.527 179.166 177.584 0.092 0.000 1.082 55 A CA -0.288 51.772 52.037 0.038 0.000 0.786 55 A CB 0.508 19.535 19.000 0.045 0.000 1.029 55 A HN -0.033 nan 8.150 nan 0.000 0.495 56 V N 1.820 121.775 119.914 0.068 0.000 2.407 56 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 56 V C 2.730 178.874 176.094 0.084 0.000 1.055 56 V CA 2.641 64.982 62.300 0.068 0.000 1.049 56 V CB -0.799 31.049 31.823 0.041 0.000 0.662 56 V HN 1.120 nan 8.190 nan 0.000 0.455 57 S N -0.553 115.199 115.700 0.087 0.000 2.469 57 S HA -0.186 4.284 4.470 -0.000 0.000 0.238 57 S C 1.831 176.501 174.600 0.116 0.000 0.998 57 S CA 1.251 59.499 58.200 0.079 0.000 0.957 57 S CB -0.671 62.571 63.200 0.069 0.000 0.764 57 S HN 0.529 nan 8.310 nan 0.000 0.514 58 F N 3.100 123.050 119.950 -0.001 0.000 2.259 58 F HA 0.119 4.646 4.527 -0.000 0.000 0.298 58 F C 2.025 177.825 175.800 -0.000 0.000 1.088 58 F CA 0.768 58.767 58.000 -0.001 0.000 1.358 58 F CB -0.714 38.285 39.000 -0.001 0.000 1.040 58 F HN 0.239 nan 8.300 nan 0.000 0.505 59 N N 0.609 119.365 118.700 0.093 0.000 2.036 59 N HA -0.174 4.566 4.740 -0.000 0.000 0.195 59 N C -0.773 174.692 175.510 -0.076 0.000 1.037 59 N CA 2.064 55.121 53.050 0.012 0.000 0.855 59 N CB -1.265 37.248 38.487 0.043 0.000 1.033 59 N HN 0.104 nan 8.380 nan 0.000 0.423 60 P HA 0.091 nan 4.420 nan 0.000 0.223 60 P C 0.277 177.503 177.300 -0.124 0.000 1.144 60 P CA 1.394 64.451 63.100 -0.071 0.000 0.783 60 P CB -0.278 31.396 31.700 -0.043 0.000 0.771 61 G N -1.149 107.518 108.800 -0.222 0.000 2.198 61 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.257 61 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.257 61 G C 0.549 175.332 174.900 -0.194 0.000 1.042 61 G CA -0.401 44.521 45.100 -0.296 0.000 0.791 61 G HN 0.646 nan 8.290 nan 0.000 0.502 62 G N -0.682 108.033 108.800 -0.141 0.000 2.491 62 G HA2 0.393 4.353 3.960 -0.000 0.000 0.238 62 G HA3 0.393 4.353 3.960 -0.000 0.000 0.238 62 G C 0.977 175.834 174.900 -0.072 0.000 1.277 62 G CA 0.575 45.628 45.100 -0.079 0.000 0.851 62 G HN 0.556 nan 8.290 nan 0.000 0.573 63 K N 0.517 120.890 120.400 -0.045 0.000 2.044 63 K HA -0.167 4.153 4.320 -0.000 0.000 0.210 63 K C 1.732 178.328 176.600 -0.007 0.000 1.049 63 K CA 1.938 58.208 56.287 -0.029 0.000 0.927 63 K CB -0.098 32.391 32.500 -0.019 0.000 0.713 63 K HN 0.528 nan 8.250 nan 0.000 0.443 64 D N 0.607 121.008 120.400 0.001 0.000 2.116 64 D HA -0.166 4.474 4.640 -0.000 0.000 0.193 64 D C 1.621 177.947 176.300 0.044 0.000 0.998 64 D CA 1.599 55.610 54.000 0.019 0.000 0.836 64 D CB -0.570 40.240 40.800 0.017 0.000 0.951 64 D HN 0.383 nan 8.370 nan 0.000 0.449 65 N N -0.408 118.326 118.700 0.056 0.000 2.188 65 N HA -0.104 4.636 4.740 -0.000 0.000 0.184 65 N C 1.804 177.437 175.510 0.204 0.000 1.018 65 N CA 1.808 54.942 53.050 0.141 0.000 0.858 65 N CB -0.264 38.333 38.487 0.183 0.000 0.989 65 N HN 0.279 nan 8.380 nan 0.000 0.426 66 T N -1.553 113.052 114.554 0.086 0.000 2.857 66 T HA -0.042 4.308 4.350 -0.000 0.000 0.266 66 T C 1.260 176.022 174.700 0.103 0.000 1.048 66 T CA 0.993 63.158 62.100 0.108 0.000 1.139 66 T CB -0.260 68.588 68.868 -0.032 0.000 0.874 66 T HN -0.039 nan 8.240 nan 0.000 0.455 67 D N 2.071 122.508 120.400 0.061 0.000 2.117 67 D HA 0.039 4.679 4.640 -0.000 0.000 0.197 67 D C 2.449 178.782 176.300 0.054 0.000 0.987 67 D CA 1.433 55.461 54.000 0.046 0.000 0.829 67 D CB -0.643 40.175 40.800 0.029 0.000 0.961 67 D HN 0.543 nan 8.370 nan 0.000 0.460 68 A N 0.373 123.233 122.820 0.068 0.000 1.933 68 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 68 A C 2.503 180.118 177.584 0.053 0.000 1.175 68 A CA 1.181 53.251 52.037 0.054 0.000 0.628 68 A CB -0.682 18.353 19.000 0.058 0.000 0.814 68 A HN 0.157 nan 8.150 nan 0.000 0.444 69 V N 0.167 120.135 119.914 0.090 0.000 2.427 69 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 69 V C 2.389 178.515 176.094 0.052 0.000 1.051 69 V CA 2.272 64.613 62.300 0.068 0.000 1.048 69 V CB -0.819 31.089 31.823 0.141 0.000 0.666 69 V HN 0.661 nan 8.190 nan 0.000 0.456 70 E N -0.151 120.085 120.200 0.060 0.000 2.047 70 E HA -0.158 4.191 4.350 -0.000 0.000 0.191 70 E C 2.273 178.889 176.600 0.027 0.000 0.987 70 E CA 1.404 57.828 56.400 0.042 0.000 0.799 70 E CB -0.263 29.461 29.700 0.040 0.000 0.752 70 E HN 0.430 nan 8.360 nan 0.000 0.449 71 V N 1.696 121.625 119.914 0.025 0.000 2.295 71 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 71 V C 2.331 178.431 176.094 0.009 0.000 1.049 71 V CA 1.567 63.877 62.300 0.016 0.000 1.024 71 V CB -0.451 31.381 31.823 0.015 0.000 0.648 71 V HN 0.258 nan 8.190 nan 0.000 0.447 72 L N -0.498 120.730 121.223 0.007 0.000 2.141 72 L HA -0.145 4.194 4.340 -0.000 0.000 0.209 72 L C 2.569 179.437 176.870 -0.003 0.000 1.094 72 L CA 1.695 56.534 54.840 -0.003 0.000 0.763 72 L CB -0.886 41.166 42.059 -0.012 0.000 0.908 72 L HN 0.359 nan 8.230 nan 0.000 0.437 73 T N -1.111 113.445 114.554 0.004 0.000 2.777 73 T HA -0.124 4.226 4.350 -0.000 0.000 0.266 73 T C 1.796 176.501 174.700 0.007 0.000 1.040 73 T CA 0.923 63.027 62.100 0.005 0.000 1.141 73 T CB -0.057 68.819 68.868 0.013 0.000 0.868 73 T HN 0.271 nan 8.240 nan 0.000 0.444 74 E N 0.970 121.176 120.200 0.009 0.000 2.077 74 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 74 E C 2.249 178.852 176.600 0.006 0.000 0.989 74 E CA 0.734 57.139 56.400 0.009 0.000 0.800 74 E CB -0.477 29.229 29.700 0.009 0.000 0.746 74 E HN 0.310 nan 8.360 nan 0.000 0.452 75 L N 1.981 123.206 121.223 0.003 0.000 1.989 75 L HA -0.195 4.145 4.340 -0.000 0.000 0.211 75 L C 1.747 178.617 176.870 -0.001 0.000 1.071 75 L CA 1.871 56.710 54.840 -0.001 0.000 0.749 75 L CB -0.742 41.314 42.059 -0.005 0.000 0.890 75 L HN -0.025 nan 8.230 nan 0.000 0.431 76 N N -0.926 117.772 118.700 -0.003 0.000 2.166 76 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 76 N C 1.699 177.215 175.510 0.010 0.000 1.019 76 N CA 1.744 54.794 53.050 -0.001 0.000 0.856 76 N CB -0.421 38.064 38.487 -0.005 0.000 0.993 76 N HN 0.497 nan 8.380 nan 0.000 0.426 77 T N 0.771 115.331 114.554 0.010 0.000 2.737 77 T HA -0.041 4.309 4.350 -0.000 0.000 0.265 77 T C 1.786 176.493 174.700 0.013 0.000 1.038 77 T CA 1.026 63.134 62.100 0.014 0.000 1.144 77 T CB -0.012 68.864 68.868 0.012 0.000 0.866 77 T HN 0.288 nan 8.240 nan 0.000 0.434 78 K N 0.614 121.020 120.400 0.009 0.000 2.097 78 K HA -0.007 4.313 4.320 -0.000 0.000 0.205 78 K C 2.365 178.971 176.600 0.009 0.000 1.050 78 K CA 0.807 57.099 56.287 0.009 0.000 0.938 78 K CB -0.423 32.081 32.500 0.006 0.000 0.718 78 K HN 0.137 nan 8.250 nan 0.000 0.442 79 V N 1.560 121.480 119.914 0.009 0.000 2.295 79 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 79 V C 2.345 178.450 176.094 0.018 0.000 1.049 79 V CA 2.075 64.381 62.300 0.010 0.000 1.024 79 V CB -0.400 31.427 31.823 0.005 0.000 0.648 79 V HN 0.346 nan 8.190 nan 0.000 0.447 80 E N 0.630 120.844 120.200 0.023 0.000 2.085 80 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 80 E C 2.336 178.950 176.600 0.023 0.000 0.994 80 E CA 1.810 58.229 56.400 0.032 0.000 0.801 80 E CB -0.367 29.355 29.700 0.036 0.000 0.743 80 E HN 0.440 nan 8.360 nan 0.000 0.453 81 R N -0.382 120.129 120.500 0.018 0.000 2.091 81 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 81 R C 2.183 178.491 176.300 0.012 0.000 1.136 81 R CA 1.600 57.709 56.100 0.014 0.000 0.959 81 R CB -0.430 29.876 30.300 0.011 0.000 0.856 81 R HN 0.274 nan 8.270 nan 0.000 0.437 82 A N 0.505 123.332 122.820 0.012 0.000 1.898 82 A HA -0.031 4.288 4.320 -0.000 0.000 0.216 82 A C 2.333 179.924 177.584 0.013 0.000 1.181 82 A CA 1.447 53.490 52.037 0.011 0.000 0.620 82 A CB -0.710 18.295 19.000 0.009 0.000 0.819 82 A HN 0.525 nan 8.150 nan 0.000 0.442 83 A N -0.438 122.392 122.820 0.017 0.000 2.024 83 A HA 0.007 4.327 4.320 -0.000 0.000 0.220 83 A C 1.849 179.443 177.584 0.017 0.000 1.164 83 A CA 1.403 53.452 52.037 0.020 0.000 0.643 83 A CB -0.479 18.540 19.000 0.031 0.000 0.806 83 A HN 0.473 nan 8.150 nan 0.000 0.451 84 L N -1.475 119.757 121.223 0.015 0.000 2.628 84 L HA 0.122 4.462 4.340 -0.000 0.000 0.229 84 L C -0.249 176.626 176.870 0.008 0.000 1.137 84 L CA -0.140 54.706 54.840 0.011 0.000 0.909 84 L CB -0.553 41.512 42.059 0.011 0.000 1.137 84 L HN 0.396 nan 8.230 nan 0.000 0.470 85 N N 1.685 120.390 118.700 0.009 0.000 2.714 85 N HA -0.219 4.521 4.740 -0.000 0.000 0.253 85 N C -0.488 175.025 175.510 0.006 0.000 1.024 85 N CA 0.703 53.757 53.050 0.007 0.000 0.726 85 N CB -0.915 37.576 38.487 0.005 0.000 0.908 85 N HN 0.468 nan 8.380 nan 0.000 0.542 86 Q N 0.000 119.804 119.800 0.007 0.000 2.315 86 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 86 Q CA 0.000 55.807 55.803 0.006 0.000 1.022 86 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 86 Q HN 0.000 nan 8.270 nan 0.000 0.481