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 3mts_1_B DATA FIRST_RESID 43 DATA SEQUENCE GEVEYLCDYK KIREQEYYLV KWRGYPDSES TWEPRQNLKC VRILKQFHKD DATA SEQUENCE LERELLRRHH R 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 43 G HA2 0.000 nan 3.960 nan 0.000 0.244 43 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 43 G C 0.000 175.023 174.900 0.205 0.000 0.946 43 G CA 0.000 44.986 45.100 -0.189 0.000 0.502 44 E N -0.259 120.171 120.200 0.385 0.000 2.171 44 E HA 0.525 4.874 4.350 -0.001 0.000 0.271 44 E C -0.506 176.303 176.600 0.348 0.000 0.916 44 E CA -0.631 55.969 56.400 0.334 0.000 0.774 44 E CB 2.079 31.886 29.700 0.178 0.000 1.128 44 E HN 0.264 nan 8.360 nan 0.000 0.403 45 V N 4.948 124.953 119.914 0.151 0.000 2.446 45 V HA -0.032 4.087 4.120 -0.001 0.000 0.276 45 V C 1.321 177.358 176.094 -0.095 0.000 1.030 45 V CA 0.563 62.780 62.300 -0.138 0.000 1.033 45 V CB 0.949 32.643 31.823 -0.215 0.000 0.993 45 V HN 0.852 nan 8.190 nan 0.000 0.477 46 E N 4.134 124.231 120.200 -0.171 0.000 2.057 46 E HA 0.053 4.402 4.350 -0.001 0.000 0.190 46 E C -0.218 176.378 176.600 -0.008 0.000 0.969 46 E CA 0.808 57.156 56.400 -0.087 0.000 0.812 46 E CB 0.511 30.141 29.700 -0.117 0.000 0.777 46 E HN 0.825 nan 8.360 nan 0.000 0.455 47 Y N -2.518 117.692 120.300 -0.150 0.000 2.741 47 Y HA 0.435 4.985 4.550 -0.001 0.000 0.339 47 Y C -1.598 174.167 175.900 -0.226 0.000 1.226 47 Y CA -1.350 56.661 58.100 -0.147 0.000 1.072 47 Y CB 0.599 39.014 38.460 -0.075 0.000 1.331 47 Y HN -0.269 nan 8.280 nan 0.000 0.453 48 L N 1.526 122.752 121.223 0.004 0.000 2.295 48 L HA 0.460 4.800 4.340 -0.001 0.000 0.285 48 L C -0.176 176.689 176.870 -0.008 0.000 1.035 48 L CA -0.691 54.026 54.840 -0.205 0.000 0.806 48 L CB 1.542 43.317 42.059 -0.473 0.000 1.214 48 L HN 1.008 nan 8.230 nan 0.000 0.426 49 C N -0.107 119.130 119.300 -0.105 0.000 2.791 49 C HA 0.281 4.740 4.460 -0.001 0.000 0.288 49 C C 0.563 175.598 174.990 0.075 0.000 1.271 49 C CA 0.075 59.118 59.018 0.042 0.000 1.726 49 C CB -0.471 27.245 27.740 -0.040 0.000 2.145 49 C HN 0.843 nan 8.230 nan 0.000 0.572 50 D N -2.213 118.139 120.400 -0.079 0.000 2.671 50 D HA 0.378 5.018 4.640 -0.001 0.000 0.273 50 D C -1.941 174.436 176.300 0.128 0.000 1.264 50 D CA -0.234 53.823 54.000 0.096 0.000 0.788 50 D CB 1.601 42.385 40.800 -0.027 0.000 1.324 50 D HN 0.103 nan 8.370 nan 0.000 0.424 51 Y N -0.125 120.326 120.300 0.252 0.000 2.513 51 Y HA 0.600 5.149 4.550 -0.001 0.000 0.340 51 Y C -1.359 174.674 175.900 0.223 0.000 1.055 51 Y CA -0.328 57.835 58.100 0.105 0.000 1.020 51 Y CB 0.993 39.563 38.460 0.183 0.000 1.301 51 Y HN 0.542 nan 8.280 nan 0.000 0.453 52 K N 4.240 124.316 120.400 -0.541 0.000 2.543 52 K HA 0.698 5.018 4.320 -0.001 0.000 0.255 52 K C -1.961 174.265 176.600 -0.624 0.000 0.934 52 K CA -0.954 55.012 56.287 -0.535 0.000 0.810 52 K CB 2.151 34.368 32.500 -0.472 0.000 1.315 52 K HN 0.736 nan 8.250 nan 0.000 0.433 53 K N 2.692 122.807 120.400 -0.475 0.000 2.535 53 K HA 0.592 4.911 4.320 -0.001 0.000 0.253 53 K C -1.409 175.106 176.600 -0.142 0.000 0.953 53 K CA -0.582 55.534 56.287 -0.285 0.000 0.863 53 K CB 0.746 33.110 32.500 -0.227 0.000 1.111 53 K HN 0.634 nan 8.250 nan 0.000 0.431 54 I N 5.811 126.338 120.570 -0.072 0.000 2.354 54 I HA 0.308 4.478 4.170 -0.001 0.000 0.286 54 I C 0.720 176.822 176.117 -0.025 0.000 1.007 54 I CA -0.532 60.743 61.300 -0.041 0.000 1.167 54 I CB 1.206 39.198 38.000 -0.014 0.000 1.320 54 I HN 0.843 nan 8.210 nan 0.000 0.458 55 R N 3.455 123.938 120.500 -0.029 0.000 3.943 55 R HA -0.333 4.006 4.340 -0.001 0.000 0.368 55 R C 1.577 177.864 176.300 -0.022 0.000 0.242 55 R CA 1.907 57.995 56.100 -0.021 0.000 1.197 55 R CB -0.963 29.328 30.300 -0.014 0.000 0.990 55 R HN 0.704 nan 8.270 nan 0.000 0.565 56 E N 1.736 121.923 120.200 -0.022 0.000 2.435 56 E HA -0.022 4.327 4.350 -0.001 0.000 0.195 56 E C 0.713 177.286 176.600 -0.044 0.000 1.029 56 E CA 1.335 57.721 56.400 -0.023 0.000 0.865 56 E CB 0.041 29.731 29.700 -0.018 0.000 0.833 56 E HN 0.344 nan 8.360 nan 0.000 0.510 57 Q N 0.894 120.649 119.800 -0.075 0.000 2.314 57 Q HA 0.333 4.673 4.340 -0.001 0.000 0.259 57 Q C -1.053 174.790 176.000 -0.261 0.000 0.951 57 Q CA -0.322 55.377 55.803 -0.174 0.000 0.909 57 Q CB 1.144 29.772 28.738 -0.183 0.000 1.236 57 Q HN 0.433 nan 8.270 nan 0.000 0.444 58 E N 3.200 123.236 120.200 -0.272 0.000 2.216 58 E HA 0.342 4.691 4.350 -0.001 0.000 0.279 58 E C -1.067 175.305 176.600 -0.380 0.000 0.997 58 E CA -0.555 55.712 56.400 -0.221 0.000 0.817 58 E CB 1.145 30.909 29.700 0.106 0.000 1.096 58 E HN 0.522 nan 8.360 nan 0.000 0.393 59 Y N 0.916 121.122 120.300 -0.156 0.000 2.512 59 Y HA 0.398 4.947 4.550 -0.002 0.000 0.348 59 Y C -1.002 174.882 175.900 -0.027 0.000 0.990 59 Y CA -0.771 57.355 58.100 0.043 0.000 1.033 59 Y CB 1.503 39.978 38.460 0.024 0.000 1.259 59 Y HN 0.434 nan 8.280 nan 0.000 0.461 60 Y N 2.003 122.616 120.300 0.521 0.000 2.442 60 Y HA 0.465 5.014 4.550 -0.001 0.000 0.344 60 Y C -1.003 174.808 175.900 -0.148 0.000 0.976 60 Y CA -1.088 57.109 58.100 0.162 0.000 1.040 60 Y CB 1.813 40.239 38.460 -0.058 0.000 1.228 60 Y HN 0.437 nan 8.280 nan 0.000 0.451 61 L N 4.346 125.210 121.223 -0.598 0.000 2.278 61 L HA 0.543 4.882 4.340 -0.001 0.000 0.287 61 L C -0.996 175.539 176.870 -0.559 0.000 1.072 61 L CA -0.270 54.009 54.840 -0.935 0.000 0.819 61 L CB 0.384 41.609 42.059 -1.389 0.000 1.176 61 L HN 0.441 nan 8.230 nan 0.000 0.435 62 V N 5.276 124.857 119.914 -0.555 0.000 2.370 62 V HA 0.357 4.477 4.120 -0.001 0.000 0.279 62 V C 0.018 175.590 176.094 -0.870 0.000 1.029 62 V CA -0.871 60.961 62.300 -0.780 0.000 0.870 62 V CB 1.332 32.444 31.823 -1.185 0.000 0.984 62 V HN 0.735 nan 8.190 nan 0.000 0.451 63 K N 5.124 125.032 120.400 -0.820 0.000 2.285 63 K HA 0.266 4.585 4.320 -0.001 0.000 0.286 63 K C -1.073 175.132 176.600 -0.658 0.000 1.072 63 K CA -0.078 55.767 56.287 -0.736 0.000 0.913 63 K CB 0.319 32.146 32.500 -1.122 0.000 1.067 63 K HN 0.527 nan 8.250 nan 0.000 0.479 64 W N 3.963 125.167 121.300 -0.160 0.000 2.381 64 W HA 0.380 5.039 4.660 -0.002 0.000 0.329 64 W C 0.625 177.167 176.519 0.040 0.000 1.157 64 W CA -0.878 56.446 57.345 -0.034 0.000 1.240 64 W CB 0.698 30.171 29.460 0.021 0.000 1.199 64 W HN 0.422 nan 8.180 nan 0.000 0.579 65 R N 1.409 122.083 120.500 0.290 0.000 2.537 65 R HA 0.307 4.646 4.340 -0.001 0.000 0.280 65 R C 1.245 177.620 176.300 0.125 0.000 1.058 65 R CA 1.421 57.616 56.100 0.158 0.000 1.057 65 R CB 0.044 30.415 30.300 0.117 0.000 0.973 65 R HN 0.899 nan 8.270 nan 0.000 0.438 66 G N 2.547 111.339 108.800 -0.013 0.000 2.205 66 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.261 66 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.261 66 G C -0.652 174.012 174.900 -0.394 0.000 0.980 66 G CA 0.346 45.310 45.100 -0.227 0.000 0.632 66 G HN 0.592 nan 8.290 nan 0.000 0.533 67 Y N 1.734 122.068 120.300 0.057 0.000 2.377 67 Y HA 0.564 5.114 4.550 -0.000 0.000 0.339 67 Y C -1.749 174.176 175.900 0.043 0.000 1.011 67 Y CA -2.386 55.746 58.100 0.053 0.000 1.093 67 Y CB 1.779 40.287 38.460 0.080 0.000 1.201 67 Y HN -0.043 nan 8.280 nan 0.000 0.455 68 P HA 0.049 nan 4.420 nan 0.000 0.270 68 P C 0.542 177.899 177.300 0.095 0.000 1.223 68 P CA 0.679 63.841 63.100 0.104 0.000 0.785 68 P CB 0.584 32.335 31.700 0.085 0.000 0.923 69 D N 0.734 121.172 120.400 0.064 0.000 2.265 69 D HA -0.180 4.459 4.640 -0.001 0.000 0.208 69 D C 1.774 178.089 176.300 0.026 0.000 0.977 69 D CA 1.857 55.879 54.000 0.037 0.000 0.871 69 D CB -0.567 40.265 40.800 0.054 0.000 0.925 69 D HN 0.487 nan 8.370 nan 0.000 0.485 70 S N -0.676 115.050 115.700 0.043 0.000 2.561 70 S HA -0.027 4.443 4.470 -0.001 0.000 0.225 70 S C 1.140 175.765 174.600 0.042 0.000 0.977 70 S CA 0.826 59.048 58.200 0.037 0.000 0.926 70 S CB 0.167 63.391 63.200 0.040 0.000 0.769 70 S HN 0.480 nan 8.310 nan 0.000 0.533 71 E N 1.706 121.945 120.200 0.065 0.000 2.444 71 E HA 0.292 4.641 4.350 -0.001 0.000 0.191 71 E C -0.239 176.422 176.600 0.101 0.000 1.041 71 E CA -0.052 56.391 56.400 0.071 0.000 0.883 71 E CB 0.393 30.151 29.700 0.097 0.000 1.024 71 E HN 0.405 nan 8.360 nan 0.000 0.470 72 S N 1.512 117.235 115.700 0.039 0.000 2.549 72 S HA 0.202 4.671 4.470 -0.001 0.000 0.283 72 S C 0.478 175.064 174.600 -0.024 0.000 1.320 72 S CA 0.024 58.201 58.200 -0.039 0.000 1.058 72 S CB 0.713 63.810 63.200 -0.171 0.000 0.882 72 S HN 0.278 nan 8.310 nan 0.000 0.498 73 T N 0.180 114.743 114.554 0.016 0.000 2.900 73 T HA 0.522 4.871 4.350 -0.001 0.000 0.295 73 T C -0.948 173.748 174.700 -0.006 0.000 1.044 73 T CA -0.879 61.272 62.100 0.085 0.000 0.995 73 T CB 0.537 69.570 68.868 0.275 0.000 1.072 73 T HN 0.570 nan 8.240 nan 0.000 0.473 74 W N 1.782 123.117 121.300 0.058 0.000 2.304 74 W HA 0.454 5.115 4.660 0.001 0.000 0.313 74 W C 0.509 177.120 176.519 0.152 0.000 1.323 74 W CA -0.151 57.225 57.345 0.051 0.000 1.223 74 W CB 0.635 30.049 29.460 -0.078 0.000 1.237 74 W HN 0.507 nan 8.180 nan 0.000 0.535 75 E N 5.125 125.611 120.200 0.477 0.000 2.248 75 E HA 0.308 4.658 4.350 -0.001 0.000 0.267 75 E C -2.361 174.553 176.600 0.523 0.000 0.877 75 E CA -2.275 54.386 56.400 0.436 0.000 0.759 75 E CB 1.550 31.431 29.700 0.302 0.000 1.182 75 E HN 0.051 nan 8.360 nan 0.000 0.418 76 P HA 0.062 nan 4.420 nan 0.000 0.268 76 P C 0.690 178.074 177.300 0.140 0.000 1.205 76 P CA -0.197 62.947 63.100 0.074 0.000 0.771 76 P CB 1.087 32.800 31.700 0.023 0.000 0.858 77 R N 3.492 124.074 120.500 0.136 0.000 2.133 77 R HA -0.242 4.097 4.340 -0.001 0.000 0.247 77 R C 1.861 178.214 176.300 0.087 0.000 1.151 77 R CA 2.205 58.422 56.100 0.194 0.000 0.971 77 R CB -1.388 29.050 30.300 0.231 0.000 0.866 77 R HN 0.411 nan 8.270 nan 0.000 0.447 78 Q N -0.103 119.729 119.800 0.053 0.000 2.291 78 Q HA -0.029 4.311 4.340 -0.001 0.000 0.206 78 Q C 1.241 177.274 176.000 0.055 0.000 0.976 78 Q CA 1.487 57.315 55.803 0.041 0.000 0.875 78 Q CB -0.219 28.535 28.738 0.026 0.000 0.927 78 Q HN 0.385 nan 8.270 nan 0.000 0.450 79 N N -0.579 118.170 118.700 0.082 0.000 2.467 79 N HA 0.078 4.817 4.740 -0.001 0.000 0.184 79 N C -0.468 175.097 175.510 0.092 0.000 1.106 79 N CA 0.369 53.479 53.050 0.100 0.000 0.892 79 N CB 0.325 38.901 38.487 0.149 0.000 0.969 79 N HN 0.226 nan 8.380 nan 0.000 0.454 80 L N 0.071 121.327 121.223 0.055 0.000 2.331 80 L HA 0.410 4.749 4.340 -0.001 0.000 0.275 80 L C 0.896 177.763 176.870 -0.005 0.000 1.022 80 L CA -0.539 54.306 54.840 0.008 0.000 0.812 80 L CB 1.685 43.702 42.059 -0.070 0.000 1.257 80 L HN -0.224 nan 8.230 nan 0.000 0.435 81 K N 0.741 121.135 120.400 -0.010 0.000 2.483 81 K HA 0.157 4.476 4.320 -0.001 0.000 0.206 81 K C 0.115 176.701 176.600 -0.024 0.000 1.086 81 K CA 0.014 56.296 56.287 -0.009 0.000 1.052 81 K CB 0.615 33.121 32.500 0.010 0.000 0.904 81 K HN 0.745 nan 8.250 nan 0.000 0.557 82 C N 1.581 120.851 119.300 -0.050 0.000 3.025 82 C HA 0.216 4.676 4.460 -0.001 0.000 0.547 82 C C 2.083 177.035 174.990 -0.064 0.000 1.058 82 C CA -1.032 57.952 59.018 -0.056 0.000 1.164 82 C CB -2.201 25.490 27.740 -0.082 0.000 1.405 82 C HN 0.163 nan 8.230 nan 0.000 0.610 83 V N 0.548 120.439 119.914 -0.039 0.000 2.469 83 V HA -0.205 3.914 4.120 -0.001 0.000 0.251 83 V C 2.687 178.773 176.094 -0.014 0.000 1.064 83 V CA 1.636 63.920 62.300 -0.027 0.000 1.066 83 V CB -0.897 30.918 31.823 -0.014 0.000 0.667 83 V HN 0.748 nan 8.190 nan 0.000 0.461 84 R N 0.225 120.719 120.500 -0.010 0.000 2.062 84 R HA 0.164 4.504 4.340 -0.001 0.000 0.229 84 R C 2.396 178.701 176.300 0.008 0.000 1.128 84 R CA 1.858 57.959 56.100 0.002 0.000 0.960 84 R CB -0.509 29.793 30.300 0.002 0.000 0.855 84 R HN 0.451 nan 8.270 nan 0.000 0.432 85 I N 0.957 121.524 120.570 -0.006 0.000 2.163 85 I HA -0.336 3.833 4.170 -0.001 0.000 0.243 85 I C 2.172 178.296 176.117 0.011 0.000 1.085 85 I CA 1.420 62.719 61.300 -0.001 0.000 1.347 85 I CB -0.275 37.702 38.000 -0.038 0.000 1.044 85 I HN 0.158 nan 8.210 nan 0.000 0.408 86 L N 0.477 121.677 121.223 -0.038 0.000 2.012 86 L HA -0.277 4.063 4.340 -0.001 0.000 0.210 86 L C 2.651 179.616 176.870 0.158 0.000 1.073 86 L CA 1.659 56.494 54.840 -0.008 0.000 0.748 86 L CB -0.580 41.426 42.059 -0.087 0.000 0.891 86 L HN 0.208 nan 8.230 nan 0.000 0.431 87 K N -0.318 120.140 120.400 0.097 0.000 2.032 87 K HA -0.291 4.028 4.320 -0.001 0.000 0.209 87 K C 2.235 178.892 176.600 0.096 0.000 1.048 87 K CA 1.751 58.097 56.287 0.099 0.000 0.927 87 K CB -0.033 32.495 32.500 0.046 0.000 0.712 87 K HN 0.080 nan 8.250 nan 0.000 0.441 88 Q N 0.308 120.151 119.800 0.072 0.000 2.030 88 Q HA -0.198 4.141 4.340 -0.001 0.000 0.204 88 Q C 1.827 177.855 176.000 0.047 0.000 0.986 88 Q CA 2.059 57.891 55.803 0.048 0.000 0.843 88 Q CB -0.580 28.181 28.738 0.039 0.000 0.904 88 Q HN 0.418 nan 8.270 nan 0.000 0.420 89 F N 0.190 120.104 119.950 -0.059 0.000 2.091 89 F HA -0.286 4.239 4.527 -0.002 0.000 0.299 89 F C 2.167 177.873 175.800 -0.157 0.000 1.103 89 F CA 2.228 60.159 58.000 -0.115 0.000 1.228 89 F CB -0.441 38.460 39.000 -0.166 0.000 0.984 89 F HN 0.281 nan 8.300 nan 0.000 0.477 90 H N -0.150 118.932 119.070 0.021 0.000 2.389 90 H HA -0.117 4.439 4.556 -0.001 0.000 0.299 90 H C 2.198 177.436 175.328 -0.149 0.000 1.081 90 H CA 1.714 57.700 56.048 -0.103 0.000 1.345 90 H CB -0.278 29.487 29.762 0.006 0.000 1.393 90 H HN 0.200 nan 8.280 nan 0.000 0.520 91 K N 0.860 121.265 120.400 0.009 0.000 2.057 91 K HA -0.109 4.210 4.320 -0.001 0.000 0.207 91 K C 1.680 178.230 176.600 -0.084 0.000 1.049 91 K CA 1.455 57.727 56.287 -0.025 0.000 0.931 91 K CB 0.000 32.496 32.500 -0.008 0.000 0.714 91 K HN 0.161 nan 8.250 nan 0.000 0.440 92 D N 0.047 120.362 120.400 -0.142 0.000 2.144 92 D HA -0.153 4.486 4.640 -0.001 0.000 0.199 92 D C 1.783 177.955 176.300 -0.214 0.000 0.984 92 D CA 0.823 54.723 54.000 -0.166 0.000 0.834 92 D CB -0.157 40.533 40.800 -0.183 0.000 0.955 92 D HN 0.115 nan 8.370 nan 0.000 0.465 93 L N 1.365 122.379 121.223 -0.350 0.000 2.027 93 L HA -0.110 4.229 4.340 -0.001 0.000 0.206 93 L C 2.150 178.939 176.870 -0.136 0.000 1.074 93 L CA 1.734 56.386 54.840 -0.314 0.000 0.745 93 L CB -0.607 41.149 42.059 -0.506 0.000 0.898 93 L HN -0.028 nan 8.230 nan 0.000 0.433 94 E N -0.519 119.625 120.200 -0.093 0.000 2.058 94 E HA -0.312 4.037 4.350 -0.001 0.000 0.194 94 E C 2.442 179.020 176.600 -0.036 0.000 0.997 94 E CA 1.388 57.761 56.400 -0.045 0.000 0.801 94 E CB -0.193 29.492 29.700 -0.026 0.000 0.746 94 E HN 0.468 nan 8.360 nan 0.000 0.450 95 R N 0.671 121.148 120.500 -0.038 0.000 2.081 95 R HA -0.193 4.146 4.340 -0.001 0.000 0.235 95 R C 2.382 178.680 176.300 -0.003 0.000 1.131 95 R CA 1.832 57.925 56.100 -0.012 0.000 0.960 95 R CB -0.236 30.052 30.300 -0.019 0.000 0.856 95 R HN 0.250 nan 8.270 nan 0.000 0.436 96 E N 0.504 120.687 120.200 -0.029 0.000 2.038 96 E HA -0.220 4.130 4.350 -0.001 0.000 0.195 96 E C 2.061 178.662 176.600 0.002 0.000 1.000 96 E CA 1.553 57.942 56.400 -0.018 0.000 0.803 96 E CB -0.131 29.542 29.700 -0.045 0.000 0.750 96 E HN 0.409 nan 8.360 nan 0.000 0.448 97 L N 0.578 121.795 121.223 -0.010 0.000 2.141 97 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 97 L C 2.603 179.477 176.870 0.006 0.000 1.094 97 L CA 0.598 55.437 54.840 -0.001 0.000 0.763 97 L CB -0.318 41.733 42.059 -0.012 0.000 0.908 97 L HN 0.269 nan 8.230 nan 0.000 0.437 98 L N -0.629 120.597 121.223 0.005 0.000 2.056 98 L HA -0.198 4.141 4.340 -0.001 0.000 0.207 98 L C 2.869 179.823 176.870 0.141 0.000 1.078 98 L CA 1.098 55.961 54.840 0.039 0.000 0.749 98 L CB -0.503 41.601 42.059 0.075 0.000 0.901 98 L HN 0.243 nan 8.230 nan 0.000 0.433 99 R N 0.330 120.918 120.500 0.146 0.000 2.091 99 R HA -0.168 4.171 4.340 -0.001 0.000 0.238 99 R C 2.473 178.846 176.300 0.121 0.000 1.136 99 R CA 1.499 57.701 56.100 0.170 0.000 0.959 99 R CB -0.059 30.295 30.300 0.090 0.000 0.856 99 R HN 0.312 nan 8.270 nan 0.000 0.437 100 R N -1.059 119.480 120.500 0.066 0.000 2.066 100 R HA -0.168 4.172 4.340 -0.001 0.000 0.232 100 R C 2.210 178.521 176.300 0.019 0.000 1.131 100 R CA 1.663 57.788 56.100 0.042 0.000 0.955 100 R CB -0.660 29.660 30.300 0.033 0.000 0.851 100 R HN 0.422 nan 8.270 nan 0.000 0.432 101 H N -0.084 118.903 119.070 -0.138 0.000 2.554 101 H HA -0.146 4.409 4.556 -0.001 0.000 0.290 101 H C 0.791 175.889 175.328 -0.383 0.000 1.058 101 H CA 1.758 57.650 56.048 -0.259 0.000 1.224 101 H CB -0.004 29.563 29.762 -0.326 0.000 1.359 101 H HN 0.421 nan 8.280 nan 0.000 0.589 102 H N -2.444 116.585 119.070 -0.067 0.000 2.926 102 H HA 0.327 4.883 4.556 -0.002 0.000 0.249 102 H C 1.829 177.122 175.328 -0.057 0.000 0.963 102 H CA 0.304 56.289 56.048 -0.105 0.000 1.158 102 H CB 0.395 30.128 29.762 -0.047 0.000 1.445 102 H HN 0.257 nan 8.280 nan 0.000 0.452 103 R N 0.000 120.547 120.500 0.078 0.000 2.786 103 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 103 R CA 0.000 56.128 56.100 0.046 0.000 0.921 103 R CB 0.000 30.325 30.300 0.041 0.000 0.687 103 R HN 0.000 nan 8.270 nan 0.000 0.535