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 2zkr_1_9 DATA FIRST_RESID 68 DATA SEQUENCE HMLPSGFRKF LVHNVKELEV LLMCNKSYCA EIAHNVSSKN RKAIVERAAQ DATA SEQUENCE LAIRVTNP 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 68 H HA 0.000 nan 4.556 nan 0.000 0.296 68 H C 0.000 175.361 175.328 0.054 0.000 0.993 68 H CA 0.000 56.073 56.048 0.042 0.000 1.023 68 H CB 0.000 29.791 29.762 0.049 0.000 1.292 69 M N 0.459 120.071 119.600 0.020 0.000 2.537 69 M HA 0.451 4.931 4.480 -0.000 0.000 0.324 69 M C -0.837 175.449 176.300 -0.023 0.000 1.187 69 M CA -1.267 54.046 55.300 0.022 0.000 0.993 69 M CB 0.689 33.303 32.600 0.022 0.000 1.666 69 M HN 0.026 nan 8.290 nan 0.000 0.461 70 L N 3.220 124.454 121.223 0.017 0.000 2.483 70 L HA 0.166 4.506 4.340 -0.000 0.000 0.277 70 L C -1.309 175.574 176.870 0.022 0.000 1.248 70 L CA -0.392 54.460 54.840 0.019 0.000 0.825 70 L CB -0.665 41.442 42.059 0.081 0.000 1.096 70 L HN 0.565 nan 8.230 nan 0.000 0.512 71 P HA -0.094 nan 4.420 nan 0.000 0.221 71 P C 0.761 178.079 177.300 0.030 0.000 1.145 71 P CA 0.866 63.974 63.100 0.013 0.000 0.795 71 P CB 0.226 31.931 31.700 0.008 0.000 0.775 72 S N -1.224 114.519 115.700 0.073 0.000 2.549 72 S HA 0.323 4.793 4.470 -0.000 0.000 0.260 72 S C 1.899 176.516 174.600 0.029 0.000 1.217 72 S CA 0.181 58.442 58.200 0.102 0.000 1.001 72 S CB -0.293 63.078 63.200 0.284 0.000 1.059 72 S HN 0.120 nan 8.310 nan 0.000 0.537 73 G N -0.547 108.206 108.800 -0.077 0.000 2.494 73 G HA2 0.123 4.083 3.960 -0.000 0.000 0.216 73 G HA3 0.123 4.083 3.960 -0.000 0.000 0.216 73 G C 0.264 175.026 174.900 -0.230 0.000 1.140 73 G CA -0.113 44.855 45.100 -0.221 0.000 0.801 73 G HN 0.481 nan 8.290 nan 0.000 0.536 74 F N 0.508 120.425 119.950 -0.056 0.000 2.545 74 F HA 0.310 4.837 4.527 -0.000 0.000 0.348 74 F C 1.190 176.969 175.800 -0.035 0.000 1.163 74 F CA -0.160 57.798 58.000 -0.070 0.000 1.331 74 F CB 0.650 39.639 39.000 -0.017 0.000 1.138 74 F HN -0.130 nan 8.300 nan 0.000 0.602 75 R N 1.440 122.044 120.500 0.173 0.000 2.474 75 R HA 0.368 4.708 4.340 -0.000 0.000 0.295 75 R C -1.045 175.508 176.300 0.422 0.000 0.980 75 R CA -1.104 55.162 56.100 0.276 0.000 0.934 75 R CB 1.145 31.678 30.300 0.390 0.000 1.101 75 R HN 0.558 nan 8.270 nan 0.000 0.469 76 K N 2.485 123.080 120.400 0.325 0.000 2.130 76 K HA 0.315 4.635 4.320 -0.000 0.000 0.268 76 K C -1.092 175.697 176.600 0.315 0.000 0.983 76 K CA -0.386 56.061 56.287 0.266 0.000 0.893 76 K CB 0.904 33.483 32.500 0.131 0.000 1.066 76 K HN 0.324 nan 8.250 nan 0.000 0.450 77 F N 2.987 122.998 119.950 0.103 0.000 2.493 77 F HA 0.405 4.932 4.527 -0.000 0.000 0.329 77 F C -0.981 174.819 175.800 -0.000 0.000 1.126 77 F CA -1.678 56.343 58.000 0.036 0.000 0.937 77 F CB 1.297 40.287 39.000 -0.016 0.000 1.146 77 F HN 0.631 nan 8.300 nan 0.000 0.442 78 L N 7.286 127.894 121.223 -1.025 0.000 2.380 78 L HA 0.591 4.931 4.340 -0.000 0.000 0.273 78 L C -1.249 175.065 176.870 -0.926 0.000 1.138 78 L CA -0.386 53.990 54.840 -0.774 0.000 0.832 78 L CB 1.138 42.837 42.059 -0.599 0.000 1.124 78 L HN 0.573 nan 8.230 nan 0.000 0.454 79 V N 5.392 125.003 119.914 -0.504 0.000 2.483 79 V HA 0.325 4.445 4.120 -0.000 0.000 0.297 79 V C 0.503 176.398 176.094 -0.332 0.000 1.027 79 V CA -0.343 61.788 62.300 -0.283 0.000 0.855 79 V CB 1.428 33.219 31.823 -0.053 0.000 0.995 79 V HN 0.906 nan 8.190 nan 0.000 0.424 80 H N 5.648 124.688 119.070 -0.050 0.000 2.415 80 H HA 0.175 4.731 4.556 -0.000 0.000 0.297 80 H C 0.667 175.990 175.328 -0.010 0.000 1.048 80 H CA 1.200 57.230 56.048 -0.030 0.000 1.365 80 H CB 0.545 30.294 29.762 -0.022 0.000 1.421 80 H HN 0.816 nan 8.280 nan 0.000 0.533 81 N N -0.658 118.113 118.700 0.118 0.000 3.344 81 N HA 0.008 4.748 4.740 -0.000 0.000 0.296 81 N C 1.038 176.587 175.510 0.065 0.000 1.571 81 N CA 0.117 53.211 53.050 0.074 0.000 0.844 81 N CB 1.843 40.373 38.487 0.071 0.000 1.718 81 N HN -0.066 nan 8.380 nan 0.000 0.589 82 V N -1.567 118.375 119.914 0.047 0.000 2.407 82 V HA -0.132 3.988 4.120 -0.000 0.000 0.248 82 V C 1.996 178.121 176.094 0.051 0.000 1.055 82 V CA 1.588 63.913 62.300 0.041 0.000 1.049 82 V CB -1.014 30.825 31.823 0.027 0.000 0.662 82 V HN 0.499 nan 8.190 nan 0.000 0.455 83 K N 0.731 121.164 120.400 0.054 0.000 2.152 83 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 83 K C 2.133 178.779 176.600 0.075 0.000 1.048 83 K CA 1.441 57.759 56.287 0.052 0.000 0.933 83 K CB -0.514 32.014 32.500 0.046 0.000 0.721 83 K HN 0.543 nan 8.250 nan 0.000 0.447 84 E N 0.502 120.773 120.200 0.119 0.000 2.204 84 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 84 E C 1.911 178.617 176.600 0.175 0.000 0.990 84 E CA 0.806 57.327 56.400 0.203 0.000 0.821 84 E CB -0.156 29.707 29.700 0.272 0.000 0.750 84 E HN 0.345 nan 8.360 nan 0.000 0.477 85 L N 0.670 121.959 121.223 0.111 0.000 2.083 85 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 85 L C 0.931 177.815 176.870 0.023 0.000 1.083 85 L CA 0.937 55.822 54.840 0.076 0.000 0.752 85 L CB -0.258 41.833 42.059 0.053 0.000 0.899 85 L HN -0.042 nan 8.230 nan 0.000 0.433 86 E N 0.543 120.751 120.200 0.014 0.000 2.105 86 E HA 0.419 4.769 4.350 -0.000 0.000 0.285 86 E C -1.019 175.556 176.600 -0.042 0.000 1.055 86 E CA -0.195 56.198 56.400 -0.010 0.000 0.843 86 E CB 1.431 31.130 29.700 -0.001 0.000 1.067 86 E HN -0.071 nan 8.360 nan 0.000 0.398 87 V N 3.260 123.128 119.914 -0.077 0.000 3.147 87 V HA -0.006 4.114 4.120 -0.000 0.000 0.299 87 V C 0.535 176.568 176.094 -0.102 0.000 1.302 87 V CA -0.832 61.399 62.300 -0.115 0.000 1.015 87 V CB 1.987 33.676 31.823 -0.223 0.000 1.086 87 V HN 0.621 nan 8.190 nan 0.000 0.437 88 L N 2.104 123.275 121.223 -0.088 0.000 2.083 88 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 88 L C 1.924 178.742 176.870 -0.087 0.000 1.083 88 L CA 2.109 56.912 54.840 -0.061 0.000 0.752 88 L CB -0.427 41.603 42.059 -0.048 0.000 0.899 88 L HN 0.670 nan 8.230 nan 0.000 0.433 89 L N -0.385 120.736 121.223 -0.170 0.000 2.131 89 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 89 L C 1.631 178.298 176.870 -0.338 0.000 1.092 89 L CA 0.814 55.479 54.840 -0.291 0.000 0.759 89 L CB -1.071 40.732 42.059 -0.427 0.000 0.903 89 L HN 0.383 nan 8.230 nan 0.000 0.435 90 M N 0.545 119.992 119.600 -0.255 0.000 3.042 90 M HA 0.042 4.522 4.480 -0.000 0.000 0.283 90 M C -0.269 176.030 176.300 -0.001 0.000 1.473 90 M CA -0.000 55.199 55.300 -0.167 0.000 1.583 90 M CB -0.240 32.291 32.600 -0.115 0.000 1.221 90 M HN 0.139 nan 8.290 nan 0.000 0.518 91 C N 4.889 124.267 119.300 0.130 0.000 2.307 91 C HA 0.375 4.835 4.460 -0.000 0.000 0.340 91 C C 1.385 176.527 174.990 0.252 0.000 1.275 91 C CA -0.467 58.673 59.018 0.203 0.000 1.811 91 C CB -0.573 27.330 27.740 0.272 0.000 2.372 91 C HN 1.019 nan 8.230 nan 0.000 0.531 92 N N 2.818 121.615 118.700 0.162 0.000 2.188 92 N HA -0.127 4.613 4.740 -0.000 0.000 0.184 92 N C 1.447 177.093 175.510 0.226 0.000 1.018 92 N CA 1.074 54.215 53.050 0.153 0.000 0.858 92 N CB 0.104 38.650 38.487 0.097 0.000 0.989 92 N HN 0.626 nan 8.380 nan 0.000 0.426 93 K N 0.881 121.390 120.400 0.182 0.000 2.001 93 K HA 0.071 4.391 4.320 -0.000 0.000 0.208 93 K C 2.132 178.815 176.600 0.139 0.000 1.048 93 K CA 1.036 57.418 56.287 0.159 0.000 0.932 93 K CB -0.561 31.977 32.500 0.063 0.000 0.715 93 K HN 0.065 nan 8.250 nan 0.000 0.437 94 S N -0.338 115.393 115.700 0.051 0.000 2.425 94 S HA 0.034 4.504 4.470 -0.000 0.000 0.225 94 S C 0.146 174.569 174.600 -0.296 0.000 1.024 94 S CA 0.617 58.660 58.200 -0.261 0.000 0.951 94 S CB -0.028 62.906 63.200 -0.443 0.000 0.796 94 S HN 0.188 nan 8.310 nan 0.000 0.498 95 Y N -0.727 119.770 120.300 0.329 0.000 2.536 95 Y HA 0.519 5.069 4.550 -0.000 0.000 0.347 95 Y C 0.009 176.054 175.900 0.242 0.000 1.000 95 Y CA -1.284 57.017 58.100 0.336 0.000 1.051 95 Y CB 0.934 39.498 38.460 0.173 0.000 1.259 95 Y HN -0.049 nan 8.280 nan 0.000 0.468 96 C N 1.441 120.892 119.300 0.253 0.000 2.486 96 C HA 0.932 5.392 4.460 -0.000 0.000 0.348 96 C C 0.012 175.052 174.990 0.082 0.000 1.203 96 C CA -0.704 58.268 59.018 -0.077 0.000 1.911 96 C CB 1.103 28.610 27.740 -0.388 0.000 2.340 96 C HN 0.891 nan 8.230 nan 0.000 0.511 97 A N 1.143 123.977 122.820 0.023 0.000 2.337 97 A HA 0.741 5.061 4.320 -0.000 0.000 0.329 97 A C -0.825 176.758 177.584 -0.001 0.000 1.146 97 A CA -0.298 51.778 52.037 0.066 0.000 0.800 97 A CB 0.746 19.791 19.000 0.075 0.000 1.220 97 A HN 0.878 nan 8.150 nan 0.000 0.472 98 E N 2.298 122.482 120.200 -0.028 0.000 2.191 98 E HA 0.527 4.877 4.350 -0.000 0.000 0.263 98 E C -1.249 175.289 176.600 -0.103 0.000 0.881 98 E CA -0.472 55.894 56.400 -0.058 0.000 0.757 98 E CB 0.963 30.630 29.700 -0.055 0.000 1.147 98 E HN 0.622 nan 8.360 nan 0.000 0.414 99 I N 3.457 123.979 120.570 -0.080 0.000 2.441 99 I HA 0.255 4.425 4.170 -0.000 0.000 0.287 99 I C 0.677 176.734 176.117 -0.100 0.000 1.049 99 I CA -0.511 60.729 61.300 -0.099 0.000 1.381 99 I CB 1.305 39.266 38.000 -0.066 0.000 1.409 99 I HN 0.585 nan 8.210 nan 0.000 0.523 100 A N 5.467 128.194 122.820 -0.155 0.000 2.531 100 A HA -0.058 4.262 4.320 -0.000 0.000 0.236 100 A C 1.347 178.918 177.584 -0.022 0.000 1.062 100 A CA 0.094 52.069 52.037 -0.104 0.000 0.760 100 A CB -0.081 18.837 19.000 -0.137 0.000 0.995 100 A HN 0.937 nan 8.150 nan 0.000 0.501 101 H N 1.770 120.808 119.070 -0.054 0.000 2.421 101 H HA -0.128 4.428 4.556 -0.000 0.000 0.298 101 H C 1.732 177.048 175.328 -0.020 0.000 1.087 101 H CA 1.963 57.991 56.048 -0.033 0.000 1.330 101 H CB 0.190 29.937 29.762 -0.025 0.000 1.388 101 H HN 0.839 nan 8.280 nan 0.000 0.526 102 N N 1.386 120.109 118.700 0.039 0.000 2.166 102 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 102 N C 0.720 176.208 175.510 -0.038 0.000 1.019 102 N CA 1.021 54.082 53.050 0.018 0.000 0.856 102 N CB -0.402 38.117 38.487 0.052 0.000 0.993 102 N HN 0.199 nan 8.380 nan 0.000 0.426 103 V N 0.288 120.175 119.914 -0.044 0.000 2.872 103 V HA 0.203 4.323 4.120 -0.000 0.000 0.307 103 V C 0.789 176.837 176.094 -0.077 0.000 1.072 103 V CA -0.647 61.628 62.300 -0.042 0.000 1.148 103 V CB 0.310 32.113 31.823 -0.033 0.000 0.954 103 V HN 0.340 nan 8.190 nan 0.000 0.490 104 S N 2.810 118.479 115.700 -0.052 0.000 2.645 104 S HA 0.271 4.741 4.470 -0.000 0.000 0.266 104 S C 1.442 176.009 174.600 -0.055 0.000 1.258 104 S CA 0.008 58.174 58.200 -0.057 0.000 0.990 104 S CB 1.145 64.324 63.200 -0.034 0.000 0.967 104 S HN 1.649 nan 8.310 nan 0.000 0.556 105 S N 0.679 116.348 115.700 -0.052 0.000 2.368 105 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 105 S C 1.794 176.376 174.600 -0.030 0.000 1.030 105 S CA 0.818 58.991 58.200 -0.044 0.000 0.999 105 S CB -0.587 62.590 63.200 -0.037 0.000 0.844 105 S HN 0.648 nan 8.310 nan 0.000 0.459 106 K N 2.083 122.469 120.400 -0.023 0.000 2.026 106 K HA -0.012 4.308 4.320 -0.000 0.000 0.208 106 K C 1.786 178.378 176.600 -0.014 0.000 1.048 106 K CA 1.488 57.766 56.287 -0.016 0.000 0.929 106 K CB -0.863 31.630 32.500 -0.012 0.000 0.713 106 K HN 0.407 nan 8.250 nan 0.000 0.439 107 N N 0.826 119.517 118.700 -0.014 0.000 2.188 107 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 107 N C 1.907 177.409 175.510 -0.013 0.000 1.018 107 N CA 0.871 53.916 53.050 -0.009 0.000 0.858 107 N CB -0.205 38.278 38.487 -0.006 0.000 0.989 107 N HN 0.233 nan 8.380 nan 0.000 0.426 108 R N 0.823 121.309 120.500 -0.024 0.000 2.096 108 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 108 R C 2.036 178.324 176.300 -0.020 0.000 1.127 108 R CA 0.970 57.054 56.100 -0.028 0.000 0.968 108 R CB -0.066 30.208 30.300 -0.042 0.000 0.861 108 R HN 0.067 nan 8.270 nan 0.000 0.440 109 K N 0.893 121.283 120.400 -0.017 0.000 2.026 109 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 109 K C 1.888 178.483 176.600 -0.008 0.000 1.048 109 K CA 1.657 57.936 56.287 -0.013 0.000 0.929 109 K CB -0.299 32.194 32.500 -0.012 0.000 0.713 109 K HN 0.148 nan 8.250 nan 0.000 0.439 110 A N 0.490 123.307 122.820 -0.006 0.000 1.902 110 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 110 A C 2.228 179.813 177.584 0.001 0.000 1.181 110 A CA 1.700 53.736 52.037 -0.001 0.000 0.623 110 A CB -0.676 18.325 19.000 0.002 0.000 0.818 110 A HN 0.331 nan 8.150 nan 0.000 0.443 111 I N -0.341 120.229 120.570 0.000 0.000 2.226 111 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 111 I C 2.297 178.414 176.117 -0.000 0.000 1.100 111 I CA 1.055 62.357 61.300 0.004 0.000 1.374 111 I CB -0.333 37.668 38.000 0.001 0.000 1.057 111 I HN 0.147 nan 8.210 nan 0.000 0.413 112 V N 0.776 120.686 119.914 -0.007 0.000 2.343 112 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 112 V C 2.332 178.422 176.094 -0.006 0.000 1.051 112 V CA 1.913 64.207 62.300 -0.009 0.000 1.036 112 V CB -0.697 31.118 31.823 -0.014 0.000 0.654 112 V HN 0.441 nan 8.190 nan 0.000 0.451 113 E N -0.119 120.078 120.200 -0.004 0.000 2.077 113 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 113 E C 2.412 179.013 176.600 0.002 0.000 0.989 113 E CA 1.211 57.610 56.400 -0.002 0.000 0.800 113 E CB -0.181 29.518 29.700 -0.001 0.000 0.746 113 E HN 0.310 nan 8.360 nan 0.000 0.452 114 R N 0.950 121.453 120.500 0.004 0.000 2.092 114 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 114 R C 2.010 178.315 176.300 0.010 0.000 1.119 114 R CA 1.450 57.555 56.100 0.008 0.000 0.970 114 R CB -0.515 29.792 30.300 0.012 0.000 0.864 114 R HN 0.168 nan 8.270 nan 0.000 0.440 115 A N 0.064 122.888 122.820 0.008 0.000 1.902 115 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 115 A C 2.332 179.918 177.584 0.004 0.000 1.181 115 A CA 1.704 53.746 52.037 0.009 0.000 0.623 115 A CB -0.996 18.005 19.000 0.003 0.000 0.818 115 A HN 0.449 nan 8.150 nan 0.000 0.443 116 A N -1.142 121.678 122.820 -0.000 0.000 1.902 116 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 116 A C 2.134 179.721 177.584 0.004 0.000 1.181 116 A CA 1.617 53.653 52.037 -0.002 0.000 0.623 116 A CB -0.486 18.512 19.000 -0.003 0.000 0.818 116 A HN 0.501 nan 8.150 nan 0.000 0.443 117 Q N -0.781 119.022 119.800 0.006 0.000 2.124 117 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 117 Q C 1.892 177.898 176.000 0.011 0.000 0.977 117 Q CA 1.078 56.885 55.803 0.008 0.000 0.850 117 Q CB -0.416 28.327 28.738 0.007 0.000 0.901 117 Q HN 0.545 nan 8.270 nan 0.000 0.429 118 L N -0.173 121.058 121.223 0.013 0.000 2.362 118 L HA -0.004 4.336 4.340 -0.000 0.000 0.219 118 L C 1.123 178.006 176.870 0.023 0.000 1.134 118 L CA 1.168 56.019 54.840 0.018 0.000 0.807 118 L CB -0.709 41.362 42.059 0.020 0.000 0.927 118 L HN 0.270 nan 8.230 nan 0.000 0.447 119 A N -0.952 121.879 122.820 0.018 0.000 2.996 119 A HA -0.220 4.100 4.320 -0.000 0.000 0.257 119 A C 0.416 178.013 177.584 0.022 0.000 1.394 119 A CA 0.512 52.561 52.037 0.021 0.000 0.820 119 A CB -2.560 16.458 19.000 0.031 0.000 1.054 119 A HN 0.249 nan 8.150 nan 0.000 0.619 120 I N 0.015 120.592 120.570 0.012 0.000 2.353 120 I HA 0.382 4.552 4.170 -0.000 0.000 0.293 120 I C 0.848 176.937 176.117 -0.046 0.000 0.992 120 I CA -0.548 60.754 61.300 0.002 0.000 1.268 120 I CB 1.337 39.350 38.000 0.021 0.000 1.387 120 I HN 0.455 nan 8.210 nan 0.000 0.478 121 R N 5.701 126.124 120.500 -0.128 0.000 2.441 121 R HA 0.489 4.829 4.340 -0.000 0.000 0.284 121 R C -0.914 175.296 176.300 -0.149 0.000 1.070 121 R CA -0.515 55.478 56.100 -0.178 0.000 1.047 121 R CB 1.132 31.219 30.300 -0.354 0.000 1.016 121 R HN 0.558 nan 8.270 nan 0.000 0.477 122 V N 1.899 121.752 119.914 -0.102 0.000 2.370 122 V HA 0.216 4.336 4.120 -0.000 0.000 0.283 122 V C 1.045 177.091 176.094 -0.079 0.000 1.023 122 V CA -0.552 61.704 62.300 -0.073 0.000 0.857 122 V CB 1.270 33.066 31.823 -0.045 0.000 0.985 122 V HN 0.970 nan 8.190 nan 0.000 0.443 123 T N 3.377 117.886 114.554 -0.075 0.000 2.708 123 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 123 T C 0.914 175.592 174.700 -0.038 0.000 1.037 123 T CA 1.876 63.939 62.100 -0.062 0.000 1.146 123 T CB -0.466 68.376 68.868 -0.045 0.000 0.865 123 T HN 0.975 nan 8.240 nan 0.000 0.435 124 N N 2.132 120.815 118.700 -0.028 0.000 2.417 124 N HA 0.387 5.127 4.740 -0.000 0.000 0.274 124 N C -2.988 172.511 175.510 -0.018 0.000 0.987 124 N CA -1.558 51.484 53.050 -0.014 0.000 0.912 124 N CB 1.709 40.199 38.487 0.005 0.000 1.177 124 N HN 0.237 nan 8.380 nan 0.000 0.490 125 P HA 0.000 nan 4.420 nan 0.000 0.216 125 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 125 P CB 0.000 31.690 31.700 -0.017 0.000 0.726