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 3m20_1_A DATA FIRST_RESID 1 DATA SEQUENCE PVLIVYGPKL DVGKKREFVE RLTSVAAEIY GMDRSAITIL IHEPPAENVG DATA SEQUENCE VGGKLIADR 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.242 177.300 -0.097 0.000 1.155 1 P CA 0.000 62.981 63.100 -0.199 0.000 0.800 1 P CB 0.000 31.543 31.700 -0.263 0.000 0.726 2 V N 1.760 121.626 119.914 -0.079 0.000 2.577 2 V HA 0.543 4.669 4.120 0.011 0.000 0.303 2 V C -0.986 175.094 176.094 -0.023 0.000 1.042 2 V CA -0.425 61.846 62.300 -0.047 0.000 0.872 2 V CB 1.747 33.543 31.823 -0.044 0.000 0.998 2 V HN 0.381 nan 8.190 nan 0.000 0.423 3 L N 5.984 127.188 121.223 -0.032 0.000 2.333 3 L HA 0.620 4.967 4.340 0.011 0.000 0.280 3 L C -0.390 176.452 176.870 -0.047 0.000 1.004 3 L CA -0.048 54.775 54.840 -0.028 0.000 0.820 3 L CB 1.669 43.696 42.059 -0.053 0.000 1.247 3 L HN 0.461 nan 8.230 nan 0.000 0.416 4 I N 3.674 124.240 120.570 -0.006 0.000 2.339 4 I HA 0.489 4.665 4.170 0.011 0.000 0.290 4 I C -0.637 175.492 176.117 0.020 0.000 0.994 4 I CA -0.760 60.539 61.300 -0.002 0.000 1.191 4 I CB 1.691 39.731 38.000 0.068 0.000 1.343 4 I HN 0.197 nan 8.210 nan 0.000 0.458 5 V N 6.936 126.829 119.914 -0.036 0.000 2.555 5 V HA 0.399 4.526 4.120 0.011 0.000 0.302 5 V C -1.006 175.093 176.094 0.009 0.000 1.038 5 V CA -0.671 61.651 62.300 0.036 0.000 0.887 5 V CB 1.751 33.590 31.823 0.028 0.000 0.991 5 V HN 0.409 nan 8.190 nan 0.000 0.434 6 Y N 2.355 122.744 120.300 0.149 0.000 2.341 6 Y HA 0.823 5.374 4.550 0.001 0.000 0.338 6 Y C 0.630 176.599 175.900 0.115 0.000 0.965 6 Y CA -0.159 58.016 58.100 0.124 0.000 1.108 6 Y CB 2.348 40.828 38.460 0.033 0.000 1.180 6 Y HN 0.850 nan 8.280 nan 0.000 0.458 7 G N 2.813 111.761 108.800 0.247 0.000 2.495 7 G HA2 0.420 4.386 3.960 0.011 0.000 0.294 7 G HA3 0.420 4.386 3.960 0.011 0.000 0.294 7 G C -3.333 171.639 174.900 0.119 0.000 1.397 7 G CA -1.370 43.829 45.100 0.165 0.000 0.790 7 G HN 0.245 nan 8.290 nan 0.000 0.486 8 P HA 0.191 nan 4.420 nan 0.000 0.269 8 P C -0.527 176.799 177.300 0.042 0.000 1.209 8 P CA 0.006 63.135 63.100 0.049 0.000 0.776 8 P CB 0.702 32.417 31.700 0.024 0.000 0.876 9 K N 2.780 123.203 120.400 0.040 0.000 2.366 9 K HA 0.096 4.423 4.320 0.011 0.000 0.279 9 K C 0.459 177.069 176.600 0.016 0.000 1.098 9 K CA 0.105 56.412 56.287 0.033 0.000 1.087 9 K CB -0.406 32.112 32.500 0.030 0.000 0.901 9 K HN 0.411 nan 8.250 nan 0.000 0.463 10 L N 2.340 123.572 121.223 0.015 0.000 2.448 10 L HA 0.213 4.560 4.340 0.011 0.000 0.258 10 L C 0.577 177.450 176.870 0.005 0.000 1.104 10 L CA -0.833 54.004 54.840 -0.005 0.000 0.800 10 L CB 0.695 42.741 42.059 -0.021 0.000 1.241 10 L HN 0.694 nan 8.230 nan 0.000 0.472 11 D N -0.780 119.618 120.400 -0.002 0.000 2.277 11 D HA 0.152 4.799 4.640 0.011 0.000 0.250 11 D C 0.852 177.159 176.300 0.011 0.000 1.032 11 D CA -0.683 53.319 54.000 0.004 0.000 0.947 11 D CB 1.498 42.297 40.800 -0.002 0.000 1.159 11 D HN 0.162 nan 8.370 nan 0.000 0.460 12 V N 1.787 121.708 119.914 0.013 0.000 2.439 12 V HA -0.223 3.903 4.120 0.011 0.000 0.253 12 V C 2.416 178.522 176.094 0.020 0.000 1.074 12 V CA 2.464 64.775 62.300 0.017 0.000 1.076 12 V CB -1.142 30.688 31.823 0.011 0.000 0.664 12 V HN 0.828 nan 8.190 nan 0.000 0.461 13 G N -0.120 108.687 108.800 0.012 0.000 2.433 13 G HA2 -0.222 3.744 3.960 0.011 0.000 0.216 13 G HA3 -0.222 3.744 3.960 0.011 0.000 0.216 13 G C 1.647 176.555 174.900 0.014 0.000 1.186 13 G CA 0.840 45.947 45.100 0.011 0.000 0.779 13 G HN 0.508 nan 8.290 nan 0.000 0.543 14 K N 0.307 120.709 120.400 0.003 0.000 2.155 14 K HA 0.050 4.377 4.320 0.011 0.000 0.203 14 K C 2.500 179.124 176.600 0.039 0.000 1.052 14 K CA 0.746 57.026 56.287 -0.011 0.000 0.948 14 K CB -0.073 32.390 32.500 -0.062 0.000 0.728 14 K HN 0.166 nan 8.250 nan 0.000 0.448 15 K N 0.662 121.100 120.400 0.063 0.000 2.097 15 K HA -0.078 4.248 4.320 0.011 0.000 0.206 15 K C 2.104 178.786 176.600 0.137 0.000 1.049 15 K CA 1.046 57.415 56.287 0.137 0.000 0.933 15 K CB 0.061 32.617 32.500 0.093 0.000 0.717 15 K HN 0.073 nan 8.250 nan 0.000 0.442 16 R N 0.588 121.135 120.500 0.079 0.000 2.148 16 R HA -0.122 4.224 4.340 0.011 0.000 0.227 16 R C 2.054 178.401 176.300 0.078 0.000 1.103 16 R CA 0.986 57.123 56.100 0.062 0.000 0.983 16 R CB -0.069 30.253 30.300 0.037 0.000 0.874 16 R HN 0.410 nan 8.270 nan 0.000 0.451 17 E N -0.063 120.191 120.200 0.090 0.000 2.158 17 E HA -0.134 4.223 4.350 0.011 0.000 0.191 17 E C 1.516 178.226 176.600 0.184 0.000 0.982 17 E CA 0.478 56.935 56.400 0.095 0.000 0.823 17 E CB 0.008 29.742 29.700 0.056 0.000 0.766 17 E HN 0.067 nan 8.360 nan 0.000 0.468 18 F N 0.981 120.931 119.950 0.001 0.000 2.084 18 F HA -0.148 4.385 4.527 0.011 0.000 0.296 18 F C 2.106 177.908 175.800 0.002 0.000 1.111 18 F CA 0.902 58.903 58.000 0.002 0.000 1.224 18 F CB -0.758 38.243 39.000 0.002 0.000 0.991 18 F HN -0.102 nan 8.300 nan 0.000 0.471 19 V N 0.603 120.574 119.914 0.094 0.000 2.233 19 V HA -0.300 3.826 4.120 0.011 0.000 0.247 19 V C 2.730 178.818 176.094 -0.010 0.000 1.050 19 V CA 2.686 64.965 62.300 -0.035 0.000 1.010 19 V CB -1.738 30.076 31.823 -0.014 0.000 0.637 19 V HN 0.433 nan 8.190 nan 0.000 0.444 20 E N 0.097 120.315 120.200 0.029 0.000 2.160 20 E HA -0.296 4.061 4.350 0.011 0.000 0.195 20 E C 2.180 178.799 176.600 0.033 0.000 0.991 20 E CA 1.878 58.294 56.400 0.026 0.000 0.810 20 E CB -0.575 29.145 29.700 0.033 0.000 0.742 20 E HN 0.701 nan 8.360 nan 0.000 0.466 21 R N -0.966 119.571 120.500 0.062 0.000 2.127 21 R HA 0.260 4.606 4.340 0.011 0.000 0.217 21 R C 2.611 178.936 176.300 0.041 0.000 1.074 21 R CA 0.845 56.987 56.100 0.070 0.000 0.991 21 R CB -0.102 30.273 30.300 0.125 0.000 0.895 21 R HN 0.376 nan 8.270 nan 0.000 0.450 22 L N -0.265 120.953 121.223 -0.007 0.000 2.068 22 L HA -0.090 4.257 4.340 0.011 0.000 0.204 22 L C 2.239 179.085 176.870 -0.041 0.000 1.076 22 L CA 1.236 56.031 54.840 -0.074 0.000 0.753 22 L CB -0.587 41.320 42.059 -0.253 0.000 0.910 22 L HN 0.145 nan 8.230 nan 0.000 0.439 23 T N -0.976 113.555 114.554 -0.038 0.000 2.635 23 T HA -0.269 4.088 4.350 0.011 0.000 0.267 23 T C 2.152 176.855 174.700 0.005 0.000 1.040 23 T CA 1.997 64.088 62.100 -0.015 0.000 1.156 23 T CB -0.291 68.569 68.868 -0.013 0.000 0.863 23 T HN 0.255 nan 8.240 nan 0.000 0.430 24 S N 0.097 115.801 115.700 0.007 0.000 2.359 24 S HA -0.133 4.343 4.470 0.011 0.000 0.224 24 S C 2.162 176.768 174.600 0.010 0.000 1.035 24 S CA 1.342 59.549 58.200 0.012 0.000 1.018 24 S CB -0.562 62.647 63.200 0.015 0.000 0.876 24 S HN 0.302 nan 8.310 nan 0.000 0.448 25 V N 1.887 121.804 119.914 0.006 0.000 2.295 25 V HA -0.165 3.961 4.120 0.011 0.000 0.246 25 V C 2.809 178.895 176.094 -0.014 0.000 1.049 25 V CA 1.917 64.214 62.300 -0.005 0.000 1.024 25 V CB -1.300 30.520 31.823 -0.004 0.000 0.648 25 V HN 0.616 nan 8.190 nan 0.000 0.447 26 A N -0.300 122.526 122.820 0.011 0.000 1.930 26 A HA -0.064 4.263 4.320 0.011 0.000 0.217 26 A C 2.428 180.075 177.584 0.104 0.000 1.175 26 A CA 1.931 54.005 52.037 0.063 0.000 0.627 26 A CB -0.794 18.290 19.000 0.139 0.000 0.815 26 A HN 0.570 nan 8.150 nan 0.000 0.443 27 A N -0.188 122.673 122.820 0.069 0.000 1.859 27 A HA -0.283 4.043 4.320 0.011 0.000 0.218 27 A C 2.082 179.698 177.584 0.052 0.000 1.209 27 A CA 2.053 54.128 52.037 0.063 0.000 0.639 27 A CB -0.749 18.271 19.000 0.034 0.000 0.835 27 A HN 0.640 nan 8.150 nan 0.000 0.450 28 E N -0.600 119.612 120.200 0.020 0.000 2.072 28 E HA -0.123 4.234 4.350 0.011 0.000 0.191 28 E C 2.338 178.927 176.600 -0.019 0.000 0.985 28 E CA 1.372 57.775 56.400 0.004 0.000 0.801 28 E CB -0.456 29.241 29.700 -0.006 0.000 0.750 28 E HN 0.534 nan 8.360 nan 0.000 0.452 29 I N 0.536 121.068 120.570 -0.064 0.000 2.087 29 I HA -0.297 3.879 4.170 0.011 0.000 0.240 29 I C 2.264 178.262 176.117 -0.199 0.000 1.054 29 I CA 2.052 63.248 61.300 -0.175 0.000 1.311 29 I CB -1.687 36.137 38.000 -0.294 0.000 1.024 29 I HN 0.246 nan 8.210 nan 0.000 0.402 30 Y N 1.082 121.379 120.300 -0.005 0.000 2.583 30 Y HA 0.378 4.935 4.550 0.011 0.000 0.293 30 Y C 1.930 177.828 175.900 -0.004 0.000 1.157 30 Y CA 0.543 58.641 58.100 -0.005 0.000 1.315 30 Y CB -0.293 38.162 38.460 -0.007 0.000 1.021 30 Y HN 0.659 nan 8.280 nan 0.000 0.536 31 G N 1.241 110.106 108.800 0.108 0.000 2.314 31 G HA2 -0.295 3.672 3.960 0.011 0.000 0.292 31 G HA3 -0.295 3.672 3.960 0.011 0.000 0.292 31 G C -0.240 174.703 174.900 0.072 0.000 1.059 31 G CA 0.404 45.545 45.100 0.068 0.000 0.982 31 G HN 0.310 nan 8.290 nan 0.000 0.505 32 M N -0.945 118.703 119.600 0.080 0.000 2.777 32 M HA 0.427 4.913 4.480 0.011 0.000 0.288 32 M C -0.196 176.125 176.300 0.036 0.000 1.181 32 M CA -1.010 54.321 55.300 0.051 0.000 0.758 32 M CB 0.935 33.563 32.600 0.046 0.000 1.757 32 M HN 0.004 nan 8.290 nan 0.000 0.453 33 D N 0.728 121.141 120.400 0.020 0.000 2.344 33 D HA 0.167 4.814 4.640 0.011 0.000 0.244 33 D C -0.103 176.206 176.300 0.014 0.000 1.134 33 D CA 0.086 54.094 54.000 0.014 0.000 0.930 33 D CB 0.932 41.735 40.800 0.005 0.000 1.175 33 D HN 0.332 nan 8.370 nan 0.000 0.437 34 R N 0.460 120.966 120.500 0.011 0.000 3.907 34 R HA 0.047 4.393 4.340 0.011 0.000 0.241 34 R C 0.483 176.784 176.300 0.001 0.000 1.784 34 R CA 0.064 56.169 56.100 0.009 0.000 1.509 34 R CB -0.165 30.140 30.300 0.008 0.000 1.275 34 R HN 0.336 nan 8.270 nan 0.000 0.642 35 S N -3.528 112.171 115.700 -0.002 0.000 2.760 35 S HA 0.107 4.584 4.470 0.011 0.000 0.263 35 S C 0.831 175.423 174.600 -0.014 0.000 1.007 35 S CA -0.187 58.008 58.200 -0.009 0.000 1.358 35 S CB 0.888 64.084 63.200 -0.008 0.000 1.228 35 S HN 0.193 nan 8.310 nan 0.000 0.684 36 A N 1.396 124.208 122.820 -0.013 0.000 2.460 36 A HA 0.645 4.972 4.320 0.011 0.000 0.258 36 A C 0.268 177.834 177.584 -0.030 0.000 1.300 36 A CA -0.208 51.814 52.037 -0.025 0.000 0.913 36 A CB -0.327 18.659 19.000 -0.024 0.000 1.031 36 A HN 0.589 nan 8.150 nan 0.000 0.512 37 I N 0.446 121.005 120.570 -0.020 0.000 2.378 37 I HA 0.328 4.505 4.170 0.011 0.000 0.291 37 I C -0.663 175.435 176.117 -0.032 0.000 0.992 37 I CA -0.235 61.053 61.300 -0.020 0.000 1.154 37 I CB 2.255 40.254 38.000 -0.001 0.000 1.315 37 I HN -0.090 nan 8.210 nan 0.000 0.448 38 T N 6.818 121.347 114.554 -0.042 0.000 2.840 38 T HA 0.571 4.928 4.350 0.011 0.000 0.287 38 T C -0.427 174.234 174.700 -0.065 0.000 0.991 38 T CA -0.325 61.745 62.100 -0.051 0.000 0.964 38 T CB 1.239 70.077 68.868 -0.050 0.000 0.954 38 T HN 0.139 nan 8.240 nan 0.000 0.438 39 I N 3.598 124.120 120.570 -0.080 0.000 2.377 39 I HA 0.459 4.635 4.170 0.011 0.000 0.293 39 I C -0.611 175.435 176.117 -0.118 0.000 0.987 39 I CA -0.474 60.758 61.300 -0.113 0.000 1.185 39 I CB 1.346 39.256 38.000 -0.150 0.000 1.341 39 I HN 0.461 nan 8.210 nan 0.000 0.455 40 L N 7.406 128.548 121.223 -0.134 0.000 2.349 40 L HA 0.590 4.937 4.340 0.011 0.000 0.278 40 L C -0.814 175.930 176.870 -0.210 0.000 0.996 40 L CA -0.420 54.315 54.840 -0.175 0.000 0.825 40 L CB 1.366 43.320 42.059 -0.176 0.000 1.243 40 L HN 0.413 nan 8.230 nan 0.000 0.412 41 I N 2.630 123.068 120.570 -0.219 0.000 2.362 41 I HA 0.363 4.540 4.170 0.011 0.000 0.289 41 I C -0.172 175.798 176.117 -0.246 0.000 0.994 41 I CA -0.577 60.627 61.300 -0.160 0.000 1.158 41 I CB 1.152 39.133 38.000 -0.032 0.000 1.315 41 I HN 0.509 nan 8.210 nan 0.000 0.451 42 H N 5.295 124.243 119.070 -0.203 0.000 2.502 42 H HA 0.431 4.993 4.556 0.010 0.000 0.338 42 H C -0.659 174.644 175.328 -0.040 0.000 1.155 42 H CA -0.476 55.457 56.048 -0.192 0.000 1.237 42 H CB 2.036 31.513 29.762 -0.476 0.000 1.534 42 H HN 0.568 nan 8.280 nan 0.000 0.523 43 E N 2.440 122.724 120.200 0.141 0.000 3.666 43 E HA 0.178 4.534 4.350 0.011 0.000 0.230 43 E C -2.518 174.155 176.600 0.121 0.000 1.235 43 E CA -1.692 54.778 56.400 0.116 0.000 1.096 43 E CB 1.358 31.099 29.700 0.070 0.000 1.287 43 E HN 0.421 nan 8.360 nan 0.000 0.406 44 P HA 0.089 nan 4.420 nan 0.000 0.269 44 P C -2.484 174.866 177.300 0.084 0.000 1.209 44 P CA -1.089 62.088 63.100 0.128 0.000 0.776 44 P CB 0.295 32.088 31.700 0.154 0.000 0.876 45 P HA 0.043 nan 4.420 nan 0.000 0.275 45 P C 0.790 178.111 177.300 0.036 0.000 1.227 45 P CA -0.087 63.039 63.100 0.043 0.000 0.781 45 P CB 0.626 32.347 31.700 0.035 0.000 0.906 46 A N 3.692 126.530 122.820 0.029 0.000 2.009 46 A HA -0.264 4.062 4.320 0.011 0.000 0.222 46 A C 1.742 179.335 177.584 0.016 0.000 1.175 46 A CA 2.133 54.183 52.037 0.022 0.000 0.651 46 A CB -1.169 17.841 19.000 0.017 0.000 0.815 46 A HN 0.623 nan 8.150 nan 0.000 0.459 47 E N 0.020 120.229 120.200 0.016 0.000 2.347 47 E HA -0.074 4.283 4.350 0.011 0.000 0.196 47 E C 0.773 177.378 176.600 0.009 0.000 1.008 47 E CA 1.043 57.450 56.400 0.011 0.000 0.852 47 E CB -0.221 29.486 29.700 0.011 0.000 0.783 47 E HN 0.682 nan 8.360 nan 0.000 0.505 48 N N -0.221 118.487 118.700 0.014 0.000 2.235 48 N HA 0.093 4.840 4.740 0.011 0.000 0.209 48 N C -1.191 174.317 175.510 -0.004 0.000 1.122 48 N CA 0.085 53.141 53.050 0.009 0.000 0.845 48 N CB 1.188 39.690 38.487 0.025 0.000 1.004 48 N HN -0.096 nan 8.380 nan 0.000 0.499 49 V N 0.084 119.996 119.914 -0.003 0.000 2.447 49 V HA 0.685 4.811 4.120 0.011 0.000 0.292 49 V C 0.385 176.469 176.094 -0.018 0.000 1.021 49 V CA -1.132 61.158 62.300 -0.017 0.000 0.850 49 V CB 1.471 33.294 31.823 0.000 0.000 1.005 49 V HN 0.114 nan 8.190 nan 0.000 0.426 50 G N 3.044 111.826 108.800 -0.030 0.000 2.371 50 G HA2 0.678 4.644 3.960 0.011 0.000 0.326 50 G HA3 0.678 4.644 3.960 0.011 0.000 0.326 50 G C -1.168 173.717 174.900 -0.026 0.000 1.127 50 G CA -0.582 44.504 45.100 -0.024 0.000 0.885 50 G HN 0.586 nan 8.290 nan 0.000 0.477 51 V N 1.090 120.994 119.914 -0.018 0.000 2.612 51 V HA 0.636 4.762 4.120 0.011 0.000 0.301 51 V C 0.828 176.914 176.094 -0.012 0.000 1.059 51 V CA 0.213 62.504 62.300 -0.016 0.000 0.886 51 V CB 1.138 32.955 31.823 -0.010 0.000 1.007 51 V HN 1.767 nan 8.190 nan 0.000 0.426 52 G N 3.194 111.987 108.800 -0.013 0.000 2.198 52 G HA2 0.061 4.028 3.960 0.011 0.000 0.260 52 G HA3 0.061 4.028 3.960 0.011 0.000 0.260 52 G C 1.267 176.161 174.900 -0.010 0.000 1.025 52 G CA 0.962 46.056 45.100 -0.010 0.000 0.769 52 G HN 2.444 nan 8.290 nan 0.000 0.507 53 G N -2.513 106.279 108.800 -0.013 0.000 2.212 53 G HA2 0.279 4.245 3.960 0.011 0.000 0.266 53 G HA3 0.279 4.245 3.960 0.011 0.000 0.266 53 G C 0.564 175.458 174.900 -0.010 0.000 0.978 53 G CA 1.847 46.940 45.100 -0.012 0.000 0.632 53 G HN 2.215 nan 8.290 nan 0.000 0.537 54 K N 0.691 121.085 120.400 -0.009 0.000 2.206 54 K HA 0.841 5.168 4.320 0.011 0.000 0.264 54 K C 0.388 176.984 176.600 -0.007 0.000 0.967 54 K CA -0.560 55.723 56.287 -0.007 0.000 0.844 54 K CB 0.932 33.429 32.500 -0.005 0.000 1.099 54 K HN 0.680 nan 8.250 nan 0.000 0.441 55 L N 2.918 124.138 121.223 -0.005 0.000 2.490 55 L HA 0.175 4.522 4.340 0.011 0.000 0.274 55 L C 1.636 178.505 176.870 -0.001 0.000 1.201 55 L CA -0.117 54.721 54.840 -0.004 0.000 0.869 55 L CB 0.485 42.542 42.059 -0.002 0.000 1.123 55 L HN 0.757 nan 8.230 nan 0.000 0.484 56 I N 2.161 122.732 120.570 0.000 0.000 2.454 56 I HA -0.250 3.926 4.170 0.011 0.000 0.254 56 I C 2.491 178.611 176.117 0.005 0.000 1.156 56 I CA 1.082 62.384 61.300 0.003 0.000 1.433 56 I CB -0.082 37.922 38.000 0.007 0.000 1.082 56 I HN 0.888 nan 8.210 nan 0.000 0.432 57 A N 0.001 122.824 122.820 0.005 0.000 2.084 57 A HA -0.171 4.156 4.320 0.011 0.000 0.221 57 A C 0.832 178.419 177.584 0.004 0.000 1.161 57 A CA 1.405 53.446 52.037 0.006 0.000 0.653 57 A CB -0.534 18.470 19.000 0.006 0.000 0.802 57 A HN 0.323 nan 8.150 nan 0.000 0.457 58 D N -1.768 118.633 120.400 0.002 0.000 2.277 58 D HA 0.555 5.202 4.640 0.011 0.000 0.250 58 D C 0.858 177.158 176.300 0.001 0.000 1.032 58 D CA 0.939 54.940 54.000 0.001 0.000 0.947 58 D CB 0.838 41.638 40.800 0.000 0.000 1.159 58 D HN 0.675 nan 8.370 nan 0.000 0.460 59 R N 0.000 120.500 120.500 0.001 0.000 0.000 59 R HA 0.000 4.347 4.340 0.011 0.000 0.000 59 R CA 0.000 56.100 56.100 0.000 0.000 0.000 59 R CB 0.000 30.300 30.300 -0.000 0.000 0.000 59 R HN 0.000 nan 8.270 nan 0.000 0.000