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 1k1f_1_G DATA FIRST_RESID 2 DATA SEQUENCE VDPVGFAEAW KAQFPDSEPP RXELRSVGDI EQELERAKAS IRRLEQEVNQ DATA SEQUENCE ERFRXIYLQT LLAK 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.144 176.094 0.083 0.000 1.182 2 V CA 0.000 62.343 62.300 0.072 0.000 1.235 2 V CB 0.000 31.889 31.823 0.111 0.000 1.184 3 D N 3.860 124.292 120.400 0.053 0.000 4.662 3 D HA -0.144 4.496 4.640 -0.000 0.000 0.116 3 D C -2.247 174.101 176.300 0.080 0.000 0.953 3 D CA 0.596 54.625 54.000 0.049 0.000 0.570 3 D CB 0.692 41.517 40.800 0.042 0.000 1.127 3 D HN 0.323 nan 8.370 nan 0.000 0.595 4 P HA 0.035 nan 4.420 nan 0.000 0.229 4 P C -0.718 176.645 177.300 0.105 0.000 1.485 4 P CA 0.387 63.545 63.100 0.097 0.000 1.217 4 P CB 0.295 32.020 31.700 0.042 0.000 1.852 5 V N 1.380 121.373 119.914 0.132 0.000 3.127 5 V HA 0.312 4.432 4.120 -0.000 0.000 0.236 5 V C 0.672 176.829 176.094 0.106 0.000 1.798 5 V CA 0.317 62.675 62.300 0.096 0.000 0.840 5 V CB 0.720 32.580 31.823 0.062 0.000 1.177 5 V HN 0.489 nan 8.190 nan 0.000 0.520 6 G N 4.130 112.995 108.800 0.109 0.000 2.612 6 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.200 6 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.200 6 G C 0.578 175.562 174.900 0.140 0.000 1.053 6 G CA 0.790 45.950 45.100 0.101 0.000 0.707 6 G HN 1.253 nan 8.290 nan 0.000 0.497 7 F N 2.734 122.730 119.950 0.076 0.000 2.098 7 F HA 0.450 4.978 4.527 0.000 0.000 0.294 7 F C 2.679 178.580 175.800 0.168 0.000 1.107 7 F CA 2.491 60.558 58.000 0.112 0.000 1.234 7 F CB -0.511 38.536 39.000 0.079 0.000 1.002 7 F HN 0.383 nan 8.300 nan 0.000 0.472 8 A N 0.100 122.936 122.820 0.027 0.000 1.930 8 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 8 A C 2.083 179.692 177.584 0.041 0.000 1.175 8 A CA 1.702 53.722 52.037 -0.028 0.000 0.627 8 A CB -0.814 18.209 19.000 0.039 0.000 0.815 8 A HN 0.578 nan 8.150 nan 0.000 0.443 9 E N -0.243 119.983 120.200 0.043 0.000 2.152 9 E HA -0.007 4.343 4.350 -0.000 0.000 0.192 9 E C 2.122 178.728 176.600 0.010 0.000 0.983 9 E CA 0.783 57.204 56.400 0.036 0.000 0.818 9 E CB -0.210 29.510 29.700 0.034 0.000 0.758 9 E HN 0.606 nan 8.360 nan 0.000 0.467 10 A N 1.250 124.068 122.820 -0.004 0.000 2.067 10 A HA -0.114 4.205 4.320 -0.000 0.000 0.217 10 A C 1.764 179.298 177.584 -0.084 0.000 1.156 10 A CA 0.363 52.373 52.037 -0.044 0.000 0.683 10 A CB -0.602 18.392 19.000 -0.010 0.000 0.808 10 A HN 0.486 nan 8.150 nan 0.000 0.455 11 W N 1.312 122.465 121.300 -0.244 0.000 2.444 11 W HA -0.066 4.593 4.660 -0.000 0.000 0.308 11 W C 1.335 177.807 176.519 -0.078 0.000 1.183 11 W CA 1.637 58.889 57.345 -0.154 0.000 1.340 11 W CB -0.288 29.013 29.460 -0.264 0.000 1.138 11 W HN 0.289 nan 8.180 nan 0.000 0.510 12 K N 0.470 120.990 120.400 0.200 0.000 2.362 12 K HA -0.034 4.286 4.320 -0.000 0.000 0.200 12 K C 1.860 178.421 176.600 -0.064 0.000 1.046 12 K CA 0.945 57.297 56.287 0.108 0.000 0.952 12 K CB -0.284 32.290 32.500 0.123 0.000 0.753 12 K HN 0.045 nan 8.250 nan 0.000 0.466 13 A N 0.753 123.494 122.820 -0.132 0.000 2.238 13 A HA -0.040 4.280 4.320 -0.000 0.000 0.208 13 A C 1.370 178.763 177.584 -0.317 0.000 1.177 13 A CA 0.642 52.575 52.037 -0.174 0.000 0.804 13 A CB 0.042 18.962 19.000 -0.132 0.000 0.823 13 A HN 0.294 nan 8.150 nan 0.000 0.482 14 Q N -2.466 117.005 119.800 -0.548 0.000 2.286 14 Q HA 0.273 4.613 4.340 -0.000 0.000 0.243 14 Q C -0.690 174.718 176.000 -0.987 0.000 0.752 14 Q CA 0.112 55.376 55.803 -0.899 0.000 0.950 14 Q CB 0.685 28.553 28.738 -1.450 0.000 1.253 14 Q HN 0.612 nan 8.270 nan 0.000 0.492 15 F N 0.637 120.387 119.950 -0.334 0.000 2.542 15 F HA 0.374 4.901 4.527 -0.000 0.000 0.323 15 F C -2.064 173.671 175.800 -0.108 0.000 1.411 15 F CA -1.876 55.940 58.000 -0.307 0.000 1.124 15 F CB 1.110 39.722 39.000 -0.647 0.000 1.331 15 F HN -0.085 nan 8.300 nan 0.000 0.560 16 P HA -0.197 nan 4.420 nan 0.000 0.219 16 P C 0.768 178.130 177.300 0.102 0.000 1.144 16 P CA 1.594 64.729 63.100 0.059 0.000 0.806 16 P CB 0.235 31.941 31.700 0.010 0.000 0.771 17 D N -1.724 118.749 120.400 0.121 0.000 2.259 17 D HA 0.032 4.672 4.640 -0.000 0.000 0.216 17 D C 0.783 177.177 176.300 0.158 0.000 0.961 17 D CA 0.715 54.783 54.000 0.114 0.000 0.878 17 D CB -0.269 40.583 40.800 0.087 0.000 1.009 17 D HN 0.120 nan 8.370 nan 0.000 0.490 18 S N 0.810 116.657 115.700 0.244 0.000 2.632 18 S HA 0.233 4.703 4.470 -0.000 0.000 0.267 18 S C 0.069 174.908 174.600 0.398 0.000 1.276 18 S CA -0.519 57.871 58.200 0.318 0.000 0.998 18 S CB 1.233 64.676 63.200 0.404 0.000 0.953 18 S HN 0.051 nan 8.310 nan 0.000 0.547 19 E N 1.253 121.566 120.200 0.189 0.000 2.222 19 E HA 0.432 4.782 4.350 -0.000 0.000 0.272 19 E C -2.729 173.613 176.600 -0.429 0.000 0.982 19 E CA -2.324 54.062 56.400 -0.023 0.000 0.842 19 E CB -0.233 29.443 29.700 -0.040 0.000 1.144 19 E HN 0.194 nan 8.360 nan 0.000 0.397 20 P HA 0.062 nan 4.420 nan 0.000 0.263 20 P C -2.310 174.634 177.300 -0.593 0.000 1.195 20 P CA -0.732 61.805 63.100 -0.939 0.000 0.762 20 P CB -0.110 31.338 31.700 -0.419 0.000 0.799 21 P HA 0.078 nan 4.420 nan 0.000 0.252 21 P C 0.205 177.424 177.300 -0.135 0.000 1.694 21 P CA 0.114 63.023 63.100 -0.317 0.000 1.163 21 P CB 0.066 31.598 31.700 -0.279 0.000 1.934 25 L N 3.546 124.735 121.223 -0.057 0.000 2.637 25 L HA 0.424 4.764 4.340 -0.000 0.000 0.241 25 L C 1.319 178.160 176.870 -0.048 0.000 1.398 25 L CA -0.127 54.677 54.840 -0.060 0.000 0.895 25 L CB 0.421 42.426 42.059 -0.090 0.000 1.183 25 L HN 0.136 nan 8.230 nan 0.000 0.497 26 R N -0.140 120.338 120.500 -0.036 0.000 2.300 26 R HA 0.173 4.513 4.340 -0.000 0.000 0.199 26 R C 0.382 176.666 176.300 -0.025 0.000 0.920 26 R CA 0.243 56.326 56.100 -0.029 0.000 1.046 26 R CB 0.473 30.759 30.300 -0.024 0.000 0.984 26 R HN 0.569 nan 8.270 nan 0.000 0.493 27 S N -2.477 113.207 115.700 -0.026 0.000 2.655 27 S HA 0.145 4.615 4.470 -0.000 0.000 0.266 27 S C 0.712 175.299 174.600 -0.021 0.000 1.149 27 S CA -0.929 57.259 58.200 -0.021 0.000 0.818 27 S CB 1.071 64.261 63.200 -0.017 0.000 1.130 27 S HN -0.218 nan 8.310 nan 0.000 0.476 28 V N 1.488 121.392 119.914 -0.017 0.000 2.343 28 V HA -0.028 4.092 4.120 -0.000 0.000 0.247 28 V C 2.775 178.861 176.094 -0.014 0.000 1.051 28 V CA 2.671 64.962 62.300 -0.015 0.000 1.036 28 V CB -1.595 30.222 31.823 -0.011 0.000 0.654 28 V HN 1.068 nan 8.190 nan 0.000 0.451 29 G N -0.366 108.426 108.800 -0.012 0.000 2.440 29 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 29 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 29 G C 1.228 176.121 174.900 -0.013 0.000 1.154 29 G CA 1.096 46.189 45.100 -0.011 0.000 0.767 29 G HN 0.502 nan 8.290 nan 0.000 0.552 30 D N 0.644 121.033 120.400 -0.017 0.000 2.117 30 D HA -0.105 4.534 4.640 -0.000 0.000 0.197 30 D C 2.617 178.904 176.300 -0.022 0.000 0.987 30 D CA 0.436 54.424 54.000 -0.021 0.000 0.829 30 D CB -0.136 40.647 40.800 -0.027 0.000 0.961 30 D HN 0.203 nan 8.370 nan 0.000 0.460 31 I N 1.313 121.869 120.570 -0.024 0.000 2.099 31 I HA -0.237 3.933 4.170 -0.000 0.000 0.239 31 I C 2.111 178.221 176.117 -0.012 0.000 1.066 31 I CA 1.361 62.647 61.300 -0.023 0.000 1.324 31 I CB -1.291 36.696 38.000 -0.022 0.000 1.037 31 I HN 0.145 nan 8.210 nan 0.000 0.401 32 E N 0.285 120.480 120.200 -0.009 0.000 2.204 32 E HA -0.274 4.076 4.350 -0.000 0.000 0.195 32 E C 2.123 178.721 176.600 -0.002 0.000 0.990 32 E CA 1.034 57.431 56.400 -0.004 0.000 0.821 32 E CB -0.183 29.515 29.700 -0.004 0.000 0.750 32 E HN 0.580 nan 8.360 nan 0.000 0.477 33 Q N 0.866 120.663 119.800 -0.005 0.000 2.049 33 Q HA -0.161 4.179 4.340 -0.000 0.000 0.198 33 Q C 1.878 177.878 176.000 -0.001 0.000 0.971 33 Q CA 1.013 56.814 55.803 -0.004 0.000 0.833 33 Q CB 0.253 28.987 28.738 -0.007 0.000 0.896 33 Q HN 0.077 nan 8.270 nan 0.000 0.434 34 E N 0.444 120.642 120.200 -0.003 0.000 2.204 34 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 34 E C 1.971 178.579 176.600 0.012 0.000 0.989 34 E CA 0.476 56.877 56.400 0.002 0.000 0.824 34 E CB -0.084 29.613 29.700 -0.006 0.000 0.756 34 E HN 0.309 nan 8.360 nan 0.000 0.477 35 L N 1.387 122.616 121.223 0.010 0.000 2.093 35 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 35 L C 2.228 179.107 176.870 0.017 0.000 1.085 35 L CA 1.673 56.523 54.840 0.017 0.000 0.755 35 L CB -0.312 41.754 42.059 0.012 0.000 0.904 35 L HN -0.066 nan 8.230 nan 0.000 0.435 36 E N -0.565 119.641 120.200 0.011 0.000 2.047 36 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 36 E C 2.276 178.883 176.600 0.012 0.000 0.987 36 E CA 1.013 57.419 56.400 0.010 0.000 0.799 36 E CB -0.075 29.628 29.700 0.005 0.000 0.752 36 E HN 0.214 nan 8.360 nan 0.000 0.449 37 R N 0.240 120.747 120.500 0.012 0.000 2.103 37 R HA -0.121 4.219 4.340 -0.000 0.000 0.242 37 R C 2.212 178.524 176.300 0.019 0.000 1.142 37 R CA 1.431 57.539 56.100 0.013 0.000 0.960 37 R CB -1.117 29.191 30.300 0.013 0.000 0.858 37 R HN 0.293 nan 8.270 nan 0.000 0.439 38 A N 1.412 124.248 122.820 0.027 0.000 1.897 38 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 38 A C 2.123 179.724 177.584 0.028 0.000 1.181 38 A CA 1.196 53.254 52.037 0.035 0.000 0.620 38 A CB -0.208 18.822 19.000 0.050 0.000 0.821 38 A HN 0.225 nan 8.150 nan 0.000 0.443 39 K N -0.201 120.213 120.400 0.023 0.000 2.001 39 K HA -0.054 4.266 4.320 -0.000 0.000 0.208 39 K C 2.367 178.975 176.600 0.014 0.000 1.048 39 K CA 1.141 57.439 56.287 0.018 0.000 0.932 39 K CB -0.384 32.126 32.500 0.015 0.000 0.715 39 K HN 0.404 nan 8.250 nan 0.000 0.437 40 A N 1.209 124.036 122.820 0.012 0.000 1.908 40 A HA -0.217 4.102 4.320 -0.000 0.000 0.218 40 A C 2.274 179.863 177.584 0.009 0.000 1.181 40 A CA 2.233 54.275 52.037 0.008 0.000 0.627 40 A CB -0.716 18.289 19.000 0.007 0.000 0.818 40 A HN 0.315 nan 8.150 nan 0.000 0.445 41 S N -0.587 115.120 115.700 0.012 0.000 2.368 41 S HA -0.092 4.378 4.470 -0.000 0.000 0.224 41 S C 1.913 176.519 174.600 0.011 0.000 1.029 41 S CA 1.304 59.511 58.200 0.012 0.000 0.988 41 S CB -0.500 62.710 63.200 0.016 0.000 0.838 41 S HN 0.487 nan 8.310 nan 0.000 0.462 42 I N 1.182 121.760 120.570 0.013 0.000 2.226 42 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 42 I C 2.839 178.961 176.117 0.008 0.000 1.100 42 I CA 1.393 62.700 61.300 0.012 0.000 1.374 42 I CB -0.351 37.659 38.000 0.017 0.000 1.057 42 I HN 0.341 nan 8.210 nan 0.000 0.413 43 R N 1.132 121.636 120.500 0.007 0.000 2.070 43 R HA -0.240 4.100 4.340 -0.000 0.000 0.233 43 R C 2.473 178.775 176.300 0.002 0.000 1.137 43 R CA 1.800 57.902 56.100 0.004 0.000 0.945 43 R CB -0.219 30.083 30.300 0.003 0.000 0.845 43 R HN 0.108 nan 8.270 nan 0.000 0.430 44 R N 0.644 121.146 120.500 0.003 0.000 2.115 44 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 44 R C 2.285 178.587 176.300 0.003 0.000 1.133 44 R CA 2.122 58.223 56.100 0.002 0.000 0.935 44 R CB -0.656 29.646 30.300 0.004 0.000 0.853 44 R HN 0.331 nan 8.270 nan 0.000 0.433 45 L N 0.041 121.267 121.223 0.004 0.000 2.093 45 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 45 L C 2.395 179.268 176.870 0.006 0.000 1.085 45 L CA 1.542 56.384 54.840 0.004 0.000 0.755 45 L CB -0.493 41.567 42.059 0.002 0.000 0.904 45 L HN 0.348 nan 8.230 nan 0.000 0.435 46 E N -0.156 120.048 120.200 0.005 0.000 2.110 46 E HA -0.266 4.084 4.350 -0.000 0.000 0.193 46 E C 2.252 178.855 176.600 0.005 0.000 0.988 46 E CA 1.093 57.497 56.400 0.006 0.000 0.804 46 E CB -0.059 29.644 29.700 0.005 0.000 0.745 46 E HN 0.549 nan 8.360 nan 0.000 0.458 47 Q N 0.466 120.267 119.800 0.001 0.000 2.079 47 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 47 Q C 1.976 177.978 176.000 0.004 0.000 0.974 47 Q CA 1.154 56.955 55.803 -0.004 0.000 0.840 47 Q CB 0.035 28.767 28.738 -0.009 0.000 0.898 47 Q HN 0.337 nan 8.270 nan 0.000 0.430 48 E N -0.147 120.058 120.200 0.009 0.000 2.153 48 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 48 E C 2.034 178.649 176.600 0.026 0.000 0.988 48 E CA 1.141 57.551 56.400 0.017 0.000 0.811 48 E CB 0.081 29.790 29.700 0.014 0.000 0.746 48 E HN 0.143 nan 8.360 nan 0.000 0.466 49 V N 2.196 122.124 119.914 0.023 0.000 2.358 49 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 49 V C 1.832 177.951 176.094 0.043 0.000 1.047 49 V CA 1.552 63.870 62.300 0.030 0.000 1.035 49 V CB -0.454 31.383 31.823 0.022 0.000 0.658 49 V HN 0.263 nan 8.190 nan 0.000 0.452 50 N N 0.069 118.791 118.700 0.036 0.000 2.142 50 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 50 N C 1.932 177.490 175.510 0.079 0.000 1.023 50 N CA 1.252 54.330 53.050 0.046 0.000 0.852 50 N CB -0.299 38.195 38.487 0.011 0.000 0.998 50 N HN 0.580 nan 8.380 nan 0.000 0.424 51 Q N 0.600 120.435 119.800 0.057 0.000 2.050 51 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 51 Q C 1.541 177.622 176.000 0.135 0.000 0.980 51 Q CA 0.978 56.831 55.803 0.083 0.000 0.840 51 Q CB 0.022 28.786 28.738 0.043 0.000 0.898 51 Q HN 0.335 nan 8.270 nan 0.000 0.424 52 E N 0.471 120.727 120.200 0.094 0.000 2.150 52 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 52 E C 1.915 178.572 176.600 0.096 0.000 0.985 52 E CA 0.827 57.278 56.400 0.086 0.000 0.814 52 E CB -0.028 29.706 29.700 0.056 0.000 0.752 52 E HN 0.299 nan 8.360 nan 0.000 0.466 53 R N -0.466 120.098 120.500 0.107 0.000 2.115 53 R HA -0.040 4.300 4.340 -0.000 0.000 0.226 53 R C 2.190 178.574 176.300 0.139 0.000 1.100 53 R CA 0.649 56.809 56.100 0.100 0.000 0.980 53 R CB -0.265 30.089 30.300 0.090 0.000 0.875 53 R HN 0.089 nan 8.270 nan 0.000 0.445 54 F N 1.828 121.796 119.950 0.031 0.000 2.113 54 F HA -0.046 4.481 4.527 -0.000 0.000 0.297 54 F C 1.254 177.097 175.800 0.072 0.000 1.103 54 F CA 1.050 59.073 58.000 0.038 0.000 1.248 54 F CB -0.069 38.940 39.000 0.015 0.000 0.999 54 F HN -0.201 nan 8.300 nan 0.000 0.475 58 Y N 2.432 122.555 120.300 -0.294 0.000 2.114 58 Y HA -0.132 4.417 4.550 -0.000 0.000 0.284 58 Y C 2.101 177.917 175.900 -0.139 0.000 1.143 58 Y CA 2.249 60.194 58.100 -0.259 0.000 1.135 58 Y CB -0.408 37.871 38.460 -0.302 0.000 0.980 58 Y HN 0.057 nan 8.280 nan 0.000 0.499 59 L N 0.388 121.470 121.223 -0.234 0.000 1.989 59 L HA -0.316 4.024 4.340 -0.000 0.000 0.211 59 L C 2.752 179.487 176.870 -0.226 0.000 1.071 59 L CA 2.233 56.910 54.840 -0.272 0.000 0.749 59 L CB -0.957 41.041 42.059 -0.102 0.000 0.890 59 L HN 0.375 nan 8.230 nan 0.000 0.431 60 Q N -1.327 118.388 119.800 -0.142 0.000 2.291 60 Q HA -0.169 4.171 4.340 -0.000 0.000 0.206 60 Q C 1.858 177.782 176.000 -0.126 0.000 0.976 60 Q CA 1.821 57.558 55.803 -0.111 0.000 0.875 60 Q CB -0.708 27.989 28.738 -0.069 0.000 0.927 60 Q HN 0.375 nan 8.270 nan 0.000 0.450 61 T N 1.780 116.237 114.554 -0.162 0.000 2.777 61 T HA -0.020 4.330 4.350 -0.000 0.000 0.266 61 T C 1.781 176.378 174.700 -0.171 0.000 1.040 61 T CA 0.927 62.943 62.100 -0.141 0.000 1.141 61 T CB -0.127 68.666 68.868 -0.126 0.000 0.868 61 T HN 0.218 nan 8.240 nan 0.000 0.444 62 L N 0.603 121.662 121.223 -0.274 0.000 2.093 62 L HA -0.000 4.340 4.340 -0.000 0.000 0.208 62 L C 2.352 179.133 176.870 -0.148 0.000 1.085 62 L CA 0.946 55.641 54.840 -0.242 0.000 0.755 62 L CB -0.572 41.280 42.059 -0.345 0.000 0.904 62 L HN 0.267 nan 8.230 nan 0.000 0.435 63 L N -0.575 120.569 121.223 -0.133 0.000 2.261 63 L HA -0.211 4.129 4.340 -0.000 0.000 0.216 63 L C 2.602 179.431 176.870 -0.068 0.000 1.114 63 L CA 0.993 55.781 54.840 -0.088 0.000 0.777 63 L CB -0.659 41.355 42.059 -0.075 0.000 0.910 63 L HN 0.294 nan 8.230 nan 0.000 0.440 64 A N -0.291 122.486 122.820 -0.072 0.000 1.881 64 A HA -0.030 4.290 4.320 -0.000 0.000 0.210 64 A C 1.502 179.056 177.584 -0.050 0.000 1.239 64 A CA 0.120 52.125 52.037 -0.053 0.000 0.629 64 A CB -0.103 18.868 19.000 -0.048 0.000 0.906 64 A HN 0.196 nan 8.150 nan 0.000 0.460 65 K N 0.000 120.364 120.400 -0.060 0.000 2.780 65 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 65 K CA 0.000 56.257 56.287 -0.051 0.000 0.838 65 K CB 0.000 32.464 32.500 -0.061 0.000 1.064 65 K HN 0.000 nan 8.250 nan 0.000 0.543