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 3no7_1_A DATA FIRST_RESID 69 DATA SEQUENCE VKMTVTVGEE RRARLRTAYT LTHLQEGHRT FSGFIAAALD AEVQRLEQRY DATA SEQUENCE NEGRRFENAE 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 69 V HA 0.000 nan 4.120 nan 0.000 0.244 69 V C 0.000 176.090 176.094 -0.007 0.000 1.182 69 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 69 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 70 K N 4.361 124.756 120.400 -0.008 0.000 2.185 70 K HA 0.687 5.006 4.320 -0.003 0.000 0.269 70 K C 0.277 176.870 176.600 -0.011 0.000 0.987 70 K CA -0.404 55.877 56.287 -0.009 0.000 0.865 70 K CB 1.634 34.127 32.500 -0.011 0.000 1.090 70 K HN 0.685 nan 8.250 nan 0.000 0.450 71 M N 1.211 120.805 119.600 -0.010 0.000 2.300 71 M HA 0.039 4.517 4.480 -0.003 0.000 0.313 71 M C -0.019 176.272 176.300 -0.014 0.000 0.988 71 M CA -0.111 55.182 55.300 -0.012 0.000 1.012 71 M CB 1.212 33.806 32.600 -0.009 0.000 1.586 71 M HN 0.638 nan 8.290 nan 0.000 0.562 72 T N -0.785 113.761 114.554 -0.013 0.000 2.916 72 T HA 0.749 5.098 4.350 -0.003 0.000 0.292 72 T C -0.348 174.342 174.700 -0.017 0.000 1.064 72 T CA -0.820 61.272 62.100 -0.013 0.000 1.011 72 T CB 2.352 71.217 68.868 -0.004 0.000 1.152 72 T HN 0.026 nan 8.240 nan 0.000 0.510 73 V N -1.377 118.526 119.914 -0.019 0.000 2.680 73 V HA 0.755 4.873 4.120 -0.003 0.000 0.309 73 V C -0.102 175.986 176.094 -0.009 0.000 1.052 73 V CA -0.815 61.473 62.300 -0.019 0.000 0.908 73 V CB 1.420 33.225 31.823 -0.030 0.000 1.001 73 V HN 1.040 nan 8.190 nan 0.000 0.431 74 T N 3.264 117.814 114.554 -0.007 0.000 2.832 74 T HA 0.428 4.776 4.350 -0.003 0.000 0.296 74 T C 0.994 175.695 174.700 0.002 0.000 0.968 74 T CA 0.419 62.519 62.100 -0.000 0.000 1.107 74 T CB 1.318 70.185 68.868 -0.002 0.000 0.916 74 T HN 1.343 nan 8.240 nan 0.000 0.517 75 V N 0.298 120.219 119.914 0.012 0.000 3.539 75 V HA 0.679 4.797 4.120 -0.003 0.000 0.262 75 V C 0.754 176.861 176.094 0.022 0.000 1.381 75 V CA 0.512 62.822 62.300 0.018 0.000 1.060 75 V CB -0.739 31.104 31.823 0.032 0.000 0.842 75 V HN 1.253 nan 8.190 nan 0.000 0.445 76 G N 1.138 109.950 108.800 0.020 0.000 2.712 76 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.686 76 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.686 76 G C 0.199 175.113 174.900 0.023 0.000 1.181 76 G CA 0.276 45.387 45.100 0.019 0.000 0.762 76 G HN 0.603 nan 8.290 nan 0.000 0.641 77 E N 0.060 120.270 120.200 0.016 0.000 2.058 77 E HA -0.173 4.175 4.350 -0.003 0.000 0.194 77 E C 1.981 178.592 176.600 0.019 0.000 0.997 77 E CA 1.801 58.209 56.400 0.014 0.000 0.801 77 E CB -0.080 29.625 29.700 0.007 0.000 0.746 77 E HN 0.717 nan 8.360 nan 0.000 0.450 78 E N 0.056 120.269 120.200 0.021 0.000 2.072 78 E HA -0.200 4.148 4.350 -0.003 0.000 0.191 78 E C 2.319 178.943 176.600 0.039 0.000 0.985 78 E CA 0.816 57.231 56.400 0.025 0.000 0.801 78 E CB -0.128 29.585 29.700 0.022 0.000 0.750 78 E HN 0.196 nan 8.360 nan 0.000 0.452 79 R N 1.225 121.752 120.500 0.044 0.000 2.075 79 R HA -0.108 4.230 4.340 -0.003 0.000 0.232 79 R C 2.406 178.761 176.300 0.091 0.000 1.126 79 R CA 1.193 57.330 56.100 0.063 0.000 0.963 79 R CB -0.057 30.274 30.300 0.052 0.000 0.858 79 R HN -0.038 nan 8.270 nan 0.000 0.435 80 R N 0.037 120.586 120.500 0.083 0.000 2.091 80 R HA -0.132 4.207 4.340 -0.003 0.000 0.238 80 R C 2.062 178.410 176.300 0.081 0.000 1.136 80 R CA 1.626 57.792 56.100 0.110 0.000 0.959 80 R CB -0.302 30.041 30.300 0.072 0.000 0.856 80 R HN 0.332 nan 8.270 nan 0.000 0.437 81 A N 0.954 123.799 122.820 0.042 0.000 1.902 81 A HA -0.141 4.177 4.320 -0.003 0.000 0.217 81 A C 2.134 179.752 177.584 0.057 0.000 1.181 81 A CA 1.259 53.309 52.037 0.023 0.000 0.623 81 A CB -0.406 18.601 19.000 0.012 0.000 0.818 81 A HN 0.336 nan 8.150 nan 0.000 0.443 82 R N -0.683 119.866 120.500 0.082 0.000 2.096 82 R HA -0.046 4.293 4.340 -0.003 0.000 0.235 82 R C 2.040 178.440 176.300 0.168 0.000 1.127 82 R CA 1.397 57.559 56.100 0.102 0.000 0.968 82 R CB -0.521 29.835 30.300 0.093 0.000 0.861 82 R HN 0.510 nan 8.270 nan 0.000 0.440 83 L N 0.091 121.458 121.223 0.239 0.000 2.056 83 L HA -0.162 4.176 4.340 -0.003 0.000 0.207 83 L C 2.670 179.845 176.870 0.509 0.000 1.078 83 L CA 1.136 56.239 54.840 0.439 0.000 0.749 83 L CB -0.343 42.025 42.059 0.516 0.000 0.901 83 L HN 0.054 nan 8.230 nan 0.000 0.433 84 R N 0.088 120.745 120.500 0.263 0.000 2.091 84 R HA -0.148 4.191 4.340 -0.003 0.000 0.238 84 R C 2.140 178.510 176.300 0.117 0.000 1.136 84 R CA 2.318 58.441 56.100 0.039 0.000 0.959 84 R CB -1.014 29.160 30.300 -0.211 0.000 0.856 84 R HN 0.205 nan 8.270 nan 0.000 0.437 85 T N 0.356 114.964 114.554 0.091 0.000 2.708 85 T HA -0.062 4.286 4.350 -0.003 0.000 0.266 85 T C 1.791 176.529 174.700 0.064 0.000 1.037 85 T CA 1.534 63.672 62.100 0.064 0.000 1.146 85 T CB -0.568 68.330 68.868 0.050 0.000 0.865 85 T HN 0.441 nan 8.240 nan 0.000 0.435 86 A N 0.741 123.616 122.820 0.092 0.000 1.883 86 A HA -0.139 4.179 4.320 -0.003 0.000 0.217 86 A C 2.091 179.627 177.584 -0.080 0.000 1.186 86 A CA 1.848 53.912 52.037 0.046 0.000 0.624 86 A CB -1.143 17.935 19.000 0.131 0.000 0.822 86 A HN 0.607 nan 8.150 nan 0.000 0.444 87 Y N 1.286 121.434 120.300 -0.254 0.000 2.097 87 Y HA -0.235 4.314 4.550 -0.002 0.000 0.282 87 Y C 2.650 178.502 175.900 -0.080 0.000 1.152 87 Y CA 2.530 60.385 58.100 -0.410 0.000 1.136 87 Y CB -0.890 37.449 38.460 -0.203 0.000 0.975 87 Y HN 0.304 nan 8.280 nan 0.000 0.498 88 T N 1.312 115.826 114.554 -0.067 0.000 2.720 88 T HA -0.207 4.141 4.350 -0.003 0.000 0.268 88 T C 1.907 176.591 174.700 -0.027 0.000 1.037 88 T CA 1.988 64.051 62.100 -0.061 0.000 1.144 88 T CB -0.525 68.360 68.868 0.028 0.000 0.864 88 T HN 0.346 nan 8.240 nan 0.000 0.444 89 L N 0.937 122.130 121.223 -0.049 0.000 2.395 89 L HA 0.055 4.393 4.340 -0.003 0.000 0.218 89 L C 2.475 179.291 176.870 -0.090 0.000 1.130 89 L CA 1.224 56.033 54.840 -0.052 0.000 0.826 89 L CB -0.382 41.661 42.059 -0.028 0.000 0.941 89 L HN 0.441 nan 8.230 nan 0.000 0.451 90 T N -5.967 108.511 114.554 -0.127 0.000 3.016 90 T HA 0.009 4.358 4.350 -0.003 0.000 0.271 90 T C 1.512 176.113 174.700 -0.166 0.000 0.968 90 T CA 0.214 62.238 62.100 -0.127 0.000 0.891 90 T CB -0.213 68.615 68.868 -0.067 0.000 1.149 90 T HN 0.460 nan 8.240 nan 0.000 0.524 91 H N 1.612 120.464 119.070 -0.362 0.000 2.387 91 H HA 0.215 4.769 4.556 -0.002 0.000 0.299 91 H C 1.948 177.174 175.328 -0.171 0.000 1.090 91 H CA 1.101 56.955 56.048 -0.323 0.000 1.332 91 H CB -0.629 28.651 29.762 -0.804 0.000 1.386 91 H HN 0.279 nan 8.280 nan 0.000 0.516 92 L N 0.080 120.830 121.223 -0.790 0.000 2.046 92 L HA -0.171 4.167 4.340 -0.003 0.000 0.208 92 L C 2.547 179.269 176.870 -0.247 0.000 1.077 92 L CA 1.502 56.042 54.840 -0.499 0.000 0.747 92 L CB -0.425 41.346 42.059 -0.480 0.000 0.896 92 L HN 0.341 nan 8.230 nan 0.000 0.432 93 Q N -0.326 119.350 119.800 -0.206 0.000 2.167 93 Q HA -0.153 4.185 4.340 -0.003 0.000 0.202 93 Q C 1.971 177.907 176.000 -0.106 0.000 0.970 93 Q CA 1.079 56.807 55.803 -0.125 0.000 0.855 93 Q CB -0.038 28.643 28.738 -0.095 0.000 0.911 93 Q HN 0.339 nan 8.270 nan 0.000 0.438 94 E N -0.874 119.259 120.200 -0.111 0.000 2.442 94 E HA 0.071 4.420 4.350 -0.003 0.000 0.195 94 E C 0.718 177.138 176.600 -0.301 0.000 1.030 94 E CA 0.692 57.012 56.400 -0.133 0.000 0.869 94 E CB 0.449 30.151 29.700 0.004 0.000 0.857 94 E HN 0.447 nan 8.360 nan 0.000 0.505 95 G N 2.259 110.929 108.800 -0.217 0.000 2.147 95 G HA2 -0.215 3.744 3.960 -0.003 0.000 0.244 95 G HA3 -0.215 3.744 3.960 -0.003 0.000 0.244 95 G C -0.081 174.720 174.900 -0.165 0.000 1.005 95 G CA 0.021 45.013 45.100 -0.181 0.000 0.713 95 G HN 0.278 nan 8.290 nan 0.000 0.515 96 H N -0.505 118.660 119.070 0.159 0.000 2.517 96 H HA 0.490 5.045 4.556 -0.002 0.000 0.317 96 H C 1.307 176.839 175.328 0.340 0.000 1.080 96 H CA -0.486 55.720 56.048 0.263 0.000 1.301 96 H CB 1.500 31.495 29.762 0.390 0.000 1.425 96 H HN 0.067 nan 8.280 nan 0.000 0.471 97 R N 0.909 121.639 120.500 0.383 0.000 2.210 97 R HA 0.028 4.366 4.340 -0.003 0.000 0.203 97 R C 0.430 176.928 176.300 0.330 0.000 1.010 97 R CA 0.480 56.771 56.100 0.318 0.000 1.008 97 R CB 0.295 30.711 30.300 0.194 0.000 0.923 97 R HN 0.718 nan 8.270 nan 0.000 0.469 98 T N -4.878 109.873 114.554 0.329 0.000 2.883 98 T HA 0.239 4.587 4.350 -0.003 0.000 0.301 98 T C 0.454 175.139 174.700 -0.024 0.000 1.158 98 T CA -0.842 61.364 62.100 0.177 0.000 1.007 98 T CB 0.928 69.850 68.868 0.090 0.000 1.186 98 T HN -0.054 nan 8.240 nan 0.000 0.499 99 F N 2.005 121.560 119.950 -0.659 0.000 2.126 99 F HA -0.039 4.486 4.527 -0.004 0.000 0.299 99 F C 2.506 178.159 175.800 -0.245 0.000 1.096 99 F CA 2.156 59.650 58.000 -0.844 0.000 1.255 99 F CB -0.687 37.858 39.000 -0.758 0.000 0.997 99 F HN 0.642 nan 8.300 nan 0.000 0.479 100 S N 0.164 115.782 115.700 -0.137 0.000 2.370 100 S HA -0.174 4.294 4.470 -0.003 0.000 0.226 100 S C 2.325 176.817 174.600 -0.179 0.000 1.033 100 S CA 1.290 59.398 58.200 -0.155 0.000 1.011 100 S CB -1.310 61.867 63.200 -0.038 0.000 0.852 100 S HN 0.613 nan 8.310 nan 0.000 0.457 101 G N 0.681 109.434 108.800 -0.078 0.000 2.408 101 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.217 101 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.217 101 G C 1.216 176.020 174.900 -0.160 0.000 1.150 101 G CA 0.582 45.663 45.100 -0.032 0.000 0.776 101 G HN 0.501 nan 8.290 nan 0.000 0.542 102 F N 1.711 121.415 119.950 -0.410 0.000 2.095 102 F HA -0.072 4.453 4.527 -0.003 0.000 0.298 102 F C 2.320 177.806 175.800 -0.524 0.000 1.104 102 F CA 0.896 58.485 58.000 -0.685 0.000 1.232 102 F CB -0.174 38.638 39.000 -0.314 0.000 0.987 102 F HN 0.019 nan 8.300 nan 0.000 0.475 103 I N 1.060 121.126 120.570 -0.840 0.000 2.179 103 I HA -0.246 3.923 4.170 -0.003 0.000 0.242 103 I C 2.794 178.618 176.117 -0.488 0.000 1.088 103 I CA 1.473 62.290 61.300 -0.805 0.000 1.357 103 I CB -2.146 35.442 38.000 -0.687 0.000 1.051 103 I HN 0.288 nan 8.210 nan 0.000 0.409 104 A N 0.931 123.549 122.820 -0.338 0.000 1.908 104 A HA -0.147 4.172 4.320 -0.003 0.000 0.218 104 A C 2.568 180.046 177.584 -0.176 0.000 1.181 104 A CA 2.173 54.090 52.037 -0.201 0.000 0.627 104 A CB -0.805 18.120 19.000 -0.125 0.000 0.818 104 A HN 0.427 nan 8.150 nan 0.000 0.445 105 A N -0.297 122.406 122.820 -0.194 0.000 1.898 105 A HA 0.203 4.522 4.320 -0.003 0.000 0.216 105 A C 2.503 180.009 177.584 -0.130 0.000 1.181 105 A CA 1.993 53.971 52.037 -0.098 0.000 0.620 105 A CB -0.983 18.029 19.000 0.021 0.000 0.819 105 A HN 1.041 nan 8.150 nan 0.000 0.442 106 A N -0.230 122.422 122.820 -0.279 0.000 1.877 106 A HA -0.038 4.281 4.320 -0.003 0.000 0.216 106 A C 2.170 179.655 177.584 -0.166 0.000 1.186 106 A CA 1.533 53.421 52.037 -0.249 0.000 0.620 106 A CB -0.584 18.141 19.000 -0.458 0.000 0.822 106 A HN 0.465 nan 8.150 nan 0.000 0.443 107 L N -0.746 120.366 121.223 -0.185 0.000 2.109 107 L HA -0.136 4.202 4.340 -0.003 0.000 0.207 107 L C 1.991 178.823 176.870 -0.063 0.000 1.086 107 L CA 1.181 55.952 54.840 -0.116 0.000 0.760 107 L CB -0.574 41.409 42.059 -0.128 0.000 0.910 107 L HN 0.264 nan 8.230 nan 0.000 0.437 108 D N 0.335 120.699 120.400 -0.060 0.000 2.144 108 D HA -0.140 4.498 4.640 -0.003 0.000 0.199 108 D C 2.240 178.537 176.300 -0.005 0.000 0.984 108 D CA 1.392 55.379 54.000 -0.022 0.000 0.834 108 D CB -0.007 40.782 40.800 -0.019 0.000 0.955 108 D HN 0.279 nan 8.370 nan 0.000 0.465 109 A N 0.702 123.514 122.820 -0.013 0.000 1.933 109 A HA -0.210 4.108 4.320 -0.003 0.000 0.218 109 A C 2.127 179.718 177.584 0.012 0.000 1.175 109 A CA 1.839 53.878 52.037 0.004 0.000 0.628 109 A CB -0.453 18.551 19.000 0.006 0.000 0.814 109 A HN 0.149 nan 8.150 nan 0.000 0.444 110 E N 0.007 120.211 120.200 0.006 0.000 2.047 110 E HA -0.109 4.240 4.350 -0.003 0.000 0.191 110 E C 1.814 178.452 176.600 0.063 0.000 0.987 110 E CA 1.571 57.986 56.400 0.026 0.000 0.799 110 E CB -0.455 29.250 29.700 0.009 0.000 0.752 110 E HN 0.230 nan 8.360 nan 0.000 0.449 111 V N 0.831 120.784 119.914 0.064 0.000 2.287 111 V HA -0.315 3.804 4.120 -0.003 0.000 0.248 111 V C 2.418 178.590 176.094 0.129 0.000 1.053 111 V CA 2.334 64.709 62.300 0.125 0.000 1.027 111 V CB -0.658 31.228 31.823 0.105 0.000 0.646 111 V HN 0.344 nan 8.190 nan 0.000 0.447 112 Q N -0.592 119.245 119.800 0.061 0.000 2.124 112 Q HA -0.223 4.115 4.340 -0.003 0.000 0.202 112 Q C 2.487 178.499 176.000 0.020 0.000 0.977 112 Q CA 1.710 57.528 55.803 0.025 0.000 0.850 112 Q CB -0.282 28.460 28.738 0.007 0.000 0.901 112 Q HN 0.524 nan 8.270 nan 0.000 0.429 113 R N 0.629 121.150 120.500 0.035 0.000 2.091 113 R HA -0.150 4.188 4.340 -0.003 0.000 0.238 113 R C 2.092 178.418 176.300 0.044 0.000 1.136 113 R CA 1.194 57.307 56.100 0.023 0.000 0.959 113 R CB -0.177 30.141 30.300 0.029 0.000 0.856 113 R HN 0.252 nan 8.270 nan 0.000 0.437 114 L N 0.304 121.618 121.223 0.150 0.000 2.093 114 L HA -0.144 4.195 4.340 -0.003 0.000 0.208 114 L C 2.278 179.328 176.870 0.300 0.000 1.085 114 L CA 1.436 56.471 54.840 0.325 0.000 0.755 114 L CB -0.412 41.913 42.059 0.443 0.000 0.904 114 L HN 0.280 nan 8.230 nan 0.000 0.435 115 E N -0.384 119.866 120.200 0.084 0.000 2.085 115 E HA -0.251 4.097 4.350 -0.003 0.000 0.194 115 E C 2.320 178.810 176.600 -0.183 0.000 0.994 115 E CA 1.055 57.272 56.400 -0.305 0.000 0.801 115 E CB -0.034 29.485 29.700 -0.301 0.000 0.743 115 E HN 0.428 nan 8.360 nan 0.000 0.453 116 Q N 0.243 119.979 119.800 -0.107 0.000 2.084 116 Q HA -0.101 4.237 4.340 -0.003 0.000 0.202 116 Q C 2.182 178.091 176.000 -0.152 0.000 0.978 116 Q CA 1.106 56.843 55.803 -0.111 0.000 0.844 116 Q CB -0.104 28.584 28.738 -0.083 0.000 0.898 116 Q HN 0.170 nan 8.270 nan 0.000 0.426 117 R N -0.553 119.809 120.500 -0.229 0.000 2.090 117 R HA -0.056 4.282 4.340 -0.003 0.000 0.228 117 R C 1.375 177.336 176.300 -0.564 0.000 1.110 117 R CA 1.108 56.904 56.100 -0.506 0.000 0.973 117 R CB -0.167 29.612 30.300 -0.869 0.000 0.869 117 R HN 0.378 nan 8.270 nan 0.000 0.440 118 Y N -2.126 118.210 120.300 0.061 0.000 2.432 118 Y HA 0.272 4.821 4.550 -0.002 0.000 0.252 118 Y C 0.849 176.791 175.900 0.071 0.000 1.097 118 Y CA -0.486 57.676 58.100 0.102 0.000 1.250 118 Y CB 0.330 38.913 38.460 0.205 0.000 1.245 118 Y HN -0.053 nan 8.280 nan 0.000 0.522 119 N N 0.509 119.235 118.700 0.042 0.000 2.299 119 N HA 0.077 4.815 4.740 -0.003 0.000 0.246 119 N C -0.460 174.978 175.510 -0.120 0.000 1.254 119 N CA 0.211 53.202 53.050 -0.098 0.000 0.879 119 N CB 0.221 38.399 38.487 -0.515 0.000 1.214 119 N HN 0.003 nan 8.380 nan 0.000 0.510 120 E N -0.633 119.523 120.200 -0.073 0.000 2.586 120 E HA -0.243 4.105 4.350 -0.003 0.000 0.259 120 E C 0.793 177.338 176.600 -0.092 0.000 1.107 120 E CA 1.017 57.376 56.400 -0.068 0.000 0.754 120 E CB -1.815 27.860 29.700 -0.043 0.000 1.335 120 E HN 0.603 nan 8.360 nan 0.000 0.411 121 G N -0.100 108.624 108.800 -0.126 0.000 2.184 121 G HA2 -0.380 3.579 3.960 -0.003 0.000 0.264 121 G HA3 -0.380 3.579 3.960 -0.003 0.000 0.264 121 G C 0.359 175.174 174.900 -0.142 0.000 0.975 121 G CA 0.703 45.729 45.100 -0.123 0.000 0.642 121 G HN 0.314 nan 8.290 nan 0.000 0.536 122 R N 0.198 120.592 120.500 -0.175 0.000 2.500 122 R HA 0.514 4.852 4.340 -0.003 0.000 0.275 122 R C 0.679 176.822 176.300 -0.262 0.000 1.051 122 R CA -0.821 55.179 56.100 -0.167 0.000 1.088 122 R CB 0.799 31.025 30.300 -0.124 0.000 1.063 122 R HN 0.239 nan 8.270 nan 0.000 0.511 123 R N 1.258 121.655 120.500 -0.172 0.000 2.623 123 R HA 0.040 4.379 4.340 -0.003 0.000 0.271 123 R C -0.311 175.893 176.300 -0.159 0.000 1.043 123 R CA 0.165 56.172 56.100 -0.156 0.000 1.083 123 R CB 0.230 30.505 30.300 -0.042 0.000 0.974 123 R HN 0.309 nan 8.270 nan 0.000 0.436 124 F N 1.473 121.432 119.950 0.014 0.000 2.471 124 F HA 0.027 4.553 4.527 -0.001 0.000 0.353 124 F C 1.269 177.073 175.800 0.007 0.000 1.113 124 F CA 0.203 58.211 58.000 0.013 0.000 1.262 124 F CB 0.441 39.449 39.000 0.014 0.000 1.146 124 F HN 0.231 nan 8.300 nan 0.000 0.578 125 E N 2.612 122.931 120.200 0.199 0.000 2.289 125 E HA 0.073 4.422 4.350 -0.003 0.000 0.278 125 E C -0.339 176.316 176.600 0.092 0.000 1.032 125 E CA -0.438 56.028 56.400 0.110 0.000 0.854 125 E CB 0.465 30.209 29.700 0.074 0.000 1.046 125 E HN 0.439 nan 8.360 nan 0.000 0.409 126 N N 0.966 119.703 118.700 0.062 0.000 2.454 126 N HA 0.042 4.781 4.740 -0.003 0.000 0.254 126 N C -0.294 175.229 175.510 0.021 0.000 1.228 126 N CA 0.038 53.108 53.050 0.033 0.000 0.900 126 N CB 0.620 39.121 38.487 0.023 0.000 1.089 126 N HN 0.442 nan 8.380 nan 0.000 0.449 127 A N 1.314 124.138 122.820 0.007 0.000 2.492 127 A HA 0.048 4.367 4.320 -0.003 0.000 0.254 127 A C 0.808 178.393 177.584 0.003 0.000 1.091 127 A CA -0.187 51.852 52.037 0.003 0.000 0.768 127 A CB 0.044 19.040 19.000 -0.008 0.000 1.028 127 A HN 0.705 nan 8.150 nan 0.000 0.498 128 E N 0.000 120.203 120.200 0.005 0.000 2.725 128 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 128 E CA 0.000 56.402 56.400 0.004 0.000 0.976 128 E CB 0.000 29.703 29.700 0.005 0.000 0.812 128 E HN 0.000 nan 8.360 nan 0.000 0.440