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 1got_1_G DATA FIRST_RESID 9 DATA SEQUENCE LTEKDKLKME VDQLKKEVTL ERMLVSKCCE EFRDYVEERS GEDPLVKGIP DATA SEQUENCE EDKNPFKE 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.869 176.870 -0.001 0.000 1.165 9 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 9 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 10 T N -1.278 113.275 114.554 -0.001 0.000 13.374 10 T HA -0.416 3.934 4.350 -0.000 0.000 0.418 10 T C 1.348 176.047 174.700 -0.001 0.000 1.442 10 T CA 3.959 66.058 62.100 -0.001 0.000 2.353 10 T CB -1.874 66.993 68.868 -0.001 0.000 2.797 10 T HN 1.738 nan 8.240 nan 0.000 0.579 11 E N 1.124 121.323 120.200 -0.001 0.000 2.086 11 E HA -0.218 4.132 4.350 -0.000 0.000 0.205 11 E C 2.474 179.073 176.600 -0.002 0.000 1.027 11 E CA 1.935 58.334 56.400 -0.002 0.000 0.830 11 E CB -0.166 29.533 29.700 -0.002 0.000 0.751 11 E HN 0.702 nan 8.360 nan 0.000 0.456 12 K N 0.803 121.202 120.400 -0.002 0.000 2.057 12 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 12 K C 1.679 178.278 176.600 -0.002 0.000 1.050 12 K CA 1.518 57.804 56.287 -0.002 0.000 0.935 12 K CB -0.183 32.316 32.500 -0.001 0.000 0.715 12 K HN 0.062 nan 8.250 nan 0.000 0.439 13 D N -0.099 120.301 120.400 -0.002 0.000 2.224 13 D HA -0.115 4.525 4.640 -0.000 0.000 0.205 13 D C 1.670 177.969 176.300 -0.002 0.000 0.965 13 D CA 0.922 54.921 54.000 -0.002 0.000 0.852 13 D CB 0.090 40.890 40.800 -0.001 0.000 0.947 13 D HN 0.089 nan 8.370 nan 0.000 0.494 14 K N 0.586 120.985 120.400 -0.002 0.000 2.031 14 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 14 K C 1.776 178.375 176.600 -0.002 0.000 1.049 14 K CA 0.809 57.095 56.287 -0.002 0.000 0.939 14 K CB -0.606 31.893 32.500 -0.002 0.000 0.717 14 K HN 0.043 nan 8.250 nan 0.000 0.438 15 L N 1.542 122.763 121.223 -0.002 0.000 2.046 15 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 15 L C 1.790 178.659 176.870 -0.002 0.000 1.077 15 L CA 1.893 56.732 54.840 -0.002 0.000 0.747 15 L CB -0.630 41.428 42.059 -0.002 0.000 0.896 15 L HN 0.217 nan 8.230 nan 0.000 0.432 16 K N -1.288 119.111 120.400 -0.002 0.000 2.152 16 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 16 K C 1.970 178.569 176.600 -0.002 0.000 1.048 16 K CA 1.775 58.061 56.287 -0.002 0.000 0.933 16 K CB -0.192 32.307 32.500 -0.002 0.000 0.721 16 K HN 0.395 nan 8.250 nan 0.000 0.447 17 M N -0.160 119.438 119.600 -0.002 0.000 2.388 17 M HA -0.076 4.404 4.480 -0.000 0.000 0.265 17 M C 2.142 178.440 176.300 -0.003 0.000 1.088 17 M CA 0.965 56.263 55.300 -0.002 0.000 1.134 17 M CB -0.014 32.584 32.600 -0.002 0.000 1.384 17 M HN 0.182 nan 8.290 nan 0.000 0.447 18 E N 0.970 121.168 120.200 -0.003 0.000 2.007 18 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 18 E C 1.823 178.422 176.600 -0.003 0.000 0.999 18 E CA 1.601 57.999 56.400 -0.003 0.000 0.811 18 E CB 0.077 29.775 29.700 -0.003 0.000 0.762 18 E HN 0.213 nan 8.360 nan 0.000 0.450 19 V N 1.513 121.425 119.914 -0.003 0.000 2.469 19 V HA -0.246 3.874 4.120 -0.000 0.000 0.251 19 V C 1.932 178.025 176.094 -0.003 0.000 1.064 19 V CA 2.167 64.466 62.300 -0.003 0.000 1.066 19 V CB -0.632 31.190 31.823 -0.003 0.000 0.667 19 V HN 0.343 nan 8.190 nan 0.000 0.461 20 D N -0.849 119.549 120.400 -0.003 0.000 2.219 20 D HA -0.156 4.484 4.640 -0.000 0.000 0.205 20 D C 2.169 178.468 176.300 -0.003 0.000 0.970 20 D CA 0.860 54.859 54.000 -0.002 0.000 0.851 20 D CB 0.050 40.848 40.800 -0.002 0.000 0.943 20 D HN 0.446 nan 8.370 nan 0.000 0.488 21 Q N -0.231 119.568 119.800 -0.003 0.000 2.163 21 Q HA 0.064 4.404 4.340 -0.000 0.000 0.198 21 Q C 2.019 178.017 176.000 -0.004 0.000 0.954 21 Q CA 0.910 56.711 55.803 -0.003 0.000 0.851 21 Q CB -0.245 28.491 28.738 -0.004 0.000 0.928 21 Q HN 0.308 nan 8.270 nan 0.000 0.459 22 L N 0.319 121.540 121.223 -0.004 0.000 1.989 22 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 22 L C 2.377 179.245 176.870 -0.004 0.000 1.071 22 L CA 1.713 56.551 54.840 -0.004 0.000 0.749 22 L CB -0.497 41.560 42.059 -0.004 0.000 0.890 22 L HN 0.201 nan 8.230 nan 0.000 0.431 23 K N -0.018 120.380 120.400 -0.003 0.000 2.089 23 K HA -0.284 4.036 4.320 -0.000 0.000 0.210 23 K C 2.195 178.793 176.600 -0.003 0.000 1.048 23 K CA 1.715 58.000 56.287 -0.003 0.000 0.926 23 K CB -0.188 32.310 32.500 -0.003 0.000 0.714 23 K HN 0.233 nan 8.250 nan 0.000 0.448 24 K N 1.382 121.781 120.400 -0.003 0.000 2.031 24 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 24 K C 1.739 178.337 176.600 -0.004 0.000 1.049 24 K CA 1.467 57.752 56.287 -0.003 0.000 0.939 24 K CB 0.110 32.608 32.500 -0.003 0.000 0.717 24 K HN 0.152 nan 8.250 nan 0.000 0.438 25 E N 0.286 120.484 120.200 -0.004 0.000 2.150 25 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 25 E C 1.847 178.444 176.600 -0.005 0.000 0.985 25 E CA 0.730 57.127 56.400 -0.005 0.000 0.814 25 E CB 0.076 29.772 29.700 -0.006 0.000 0.752 25 E HN 0.073 nan 8.360 nan 0.000 0.466 26 V N 1.657 121.568 119.914 -0.005 0.000 2.720 26 V HA -0.164 3.956 4.120 -0.000 0.000 0.256 26 V C 2.026 178.117 176.094 -0.004 0.000 1.082 26 V CA 2.122 64.419 62.300 -0.005 0.000 1.101 26 V CB -0.441 31.379 31.823 -0.004 0.000 0.693 26 V HN 0.444 nan 8.190 nan 0.000 0.479 27 T N -2.424 112.128 114.554 -0.004 0.000 3.235 27 T HA 0.246 4.596 4.350 -0.000 0.000 0.251 27 T C 0.472 175.170 174.700 -0.003 0.000 1.060 27 T CA -0.216 61.882 62.100 -0.003 0.000 0.949 27 T CB -0.404 68.463 68.868 -0.003 0.000 1.020 27 T HN 0.273 nan 8.240 nan 0.000 0.564 28 L N 2.270 123.490 121.223 -0.004 0.000 2.462 28 L HA 0.187 4.527 4.340 -0.000 0.000 0.272 28 L C 0.177 177.044 176.870 -0.004 0.000 1.166 28 L CA -0.043 54.794 54.840 -0.005 0.000 0.880 28 L CB 0.469 42.524 42.059 -0.006 0.000 1.142 28 L HN 0.344 nan 8.230 nan 0.000 0.473 29 E N 4.632 124.829 120.200 -0.004 0.000 1.893 29 E HA 0.164 4.513 4.350 -0.000 0.000 0.269 29 E C -0.669 175.929 176.600 -0.004 0.000 1.129 29 E CA -0.553 55.845 56.400 -0.003 0.000 0.904 29 E CB 0.460 30.159 29.700 -0.002 0.000 1.077 29 E HN 0.353 nan 8.360 nan 0.000 0.407 30 R N 1.924 122.421 120.500 -0.005 0.000 2.490 30 R HA 0.253 4.593 4.340 -0.000 0.000 0.280 30 R C 0.155 176.453 176.300 -0.004 0.000 1.077 30 R CA -0.017 56.080 56.100 -0.006 0.000 1.065 30 R CB 0.512 30.807 30.300 -0.008 0.000 1.003 30 R HN 0.474 nan 8.270 nan 0.000 0.470 31 M N 2.602 122.200 119.600 -0.004 0.000 2.368 31 M HA 0.317 4.797 4.480 -0.000 0.000 0.311 31 M C -0.723 175.575 176.300 -0.003 0.000 1.168 31 M CA -0.697 54.602 55.300 -0.001 0.000 1.044 31 M CB 0.864 33.465 32.600 0.002 0.000 1.506 31 M HN 0.415 nan 8.290 nan 0.000 0.475 32 L N 2.742 123.965 121.223 0.000 0.000 2.410 32 L HA 0.051 4.391 4.340 -0.000 0.000 0.273 32 L C 1.200 178.069 176.870 -0.002 0.000 1.152 32 L CA -0.595 54.245 54.840 -0.001 0.000 0.855 32 L CB 0.968 43.029 42.059 0.003 0.000 1.129 32 L HN 0.708 nan 8.230 nan 0.000 0.463 33 V N 1.991 121.900 119.914 -0.008 0.000 2.252 33 V HA -0.340 3.780 4.120 -0.000 0.000 0.249 33 V C 2.336 178.427 176.094 -0.004 0.000 1.056 33 V CA 2.409 64.700 62.300 -0.015 0.000 1.022 33 V CB -0.647 31.163 31.823 -0.022 0.000 0.641 33 V HN 1.087 nan 8.190 nan 0.000 0.445 34 S N 0.165 115.867 115.700 0.003 0.000 2.374 34 S HA -0.323 4.147 4.470 -0.000 0.000 0.227 34 S C 1.909 176.524 174.600 0.026 0.000 1.037 34 S CA 1.898 60.106 58.200 0.014 0.000 1.024 34 S CB -0.534 62.674 63.200 0.012 0.000 0.861 34 S HN 0.640 nan 8.310 nan 0.000 0.456 35 K N 0.484 120.897 120.400 0.022 0.000 2.026 35 K HA -0.011 4.309 4.320 -0.000 0.000 0.208 35 K C 2.534 179.160 176.600 0.043 0.000 1.048 35 K CA 1.477 57.782 56.287 0.030 0.000 0.929 35 K CB -0.633 31.880 32.500 0.023 0.000 0.713 35 K HN 0.448 nan 8.250 nan 0.000 0.439 36 C N 0.528 119.848 119.300 0.033 0.000 2.436 36 C HA -0.179 4.281 4.460 -0.000 0.000 0.277 36 C C 2.961 177.999 174.990 0.080 0.000 1.241 36 C CA 0.330 59.373 59.018 0.042 0.000 1.721 36 C CB -0.876 26.866 27.740 0.003 0.000 2.043 36 C HN 0.607 nan 8.230 nan 0.000 0.472 37 C N 0.600 119.930 119.300 0.050 0.000 2.393 37 C HA -0.160 4.300 4.460 -0.000 0.000 0.276 37 C C 2.573 177.659 174.990 0.160 0.000 1.215 37 C CA 1.291 60.360 59.018 0.086 0.000 1.743 37 C CB -1.549 26.213 27.740 0.036 0.000 2.044 37 C HN 0.637 nan 8.230 nan 0.000 0.464 38 E N 0.355 120.617 120.200 0.105 0.000 2.085 38 E HA -0.228 4.122 4.350 -0.000 0.000 0.194 38 E C 2.062 178.730 176.600 0.114 0.000 0.994 38 E CA 1.334 57.791 56.400 0.096 0.000 0.801 38 E CB -0.249 29.488 29.700 0.062 0.000 0.743 38 E HN 0.696 nan 8.360 nan 0.000 0.453 39 E N -0.074 120.199 120.200 0.122 0.000 2.150 39 E HA -0.157 4.193 4.350 -0.000 0.000 0.193 39 E C 1.804 178.512 176.600 0.179 0.000 0.985 39 E CA 0.508 56.983 56.400 0.126 0.000 0.814 39 E CB -0.113 29.648 29.700 0.103 0.000 0.752 39 E HN 0.184 nan 8.360 nan 0.000 0.466 40 F N 2.097 122.079 119.950 0.054 0.000 2.051 40 F HA -0.168 4.359 4.527 -0.000 0.000 0.296 40 F C 2.548 178.412 175.800 0.107 0.000 1.122 40 F CA 1.764 59.803 58.000 0.064 0.000 1.201 40 F CB -0.135 38.883 39.000 0.030 0.000 0.978 40 F HN -0.229 nan 8.300 nan 0.000 0.472 41 R N 0.412 121.040 120.500 0.213 0.000 2.096 41 R HA -0.208 4.132 4.340 -0.000 0.000 0.240 41 R C 1.939 178.251 176.300 0.019 0.000 1.139 41 R CA 2.338 58.495 56.100 0.095 0.000 0.952 41 R CB -0.705 29.670 30.300 0.125 0.000 0.854 41 R HN 0.274 nan 8.270 nan 0.000 0.436 42 D N -0.554 119.874 120.400 0.046 0.000 2.149 42 D HA -0.207 4.433 4.640 -0.000 0.000 0.198 42 D C 1.592 177.881 176.300 -0.019 0.000 0.990 42 D CA 1.206 55.216 54.000 0.016 0.000 0.839 42 D CB -0.452 40.370 40.800 0.037 0.000 0.948 42 D HN 0.349 nan 8.370 nan 0.000 0.460 43 Y N 1.686 121.926 120.300 -0.100 0.000 2.114 43 Y HA -0.257 4.294 4.550 0.000 0.000 0.284 43 Y C 2.262 178.068 175.900 -0.157 0.000 1.143 43 Y CA 1.363 59.386 58.100 -0.129 0.000 1.135 43 Y CB -0.345 38.014 38.460 -0.168 0.000 0.980 43 Y HN -0.199 nan 8.280 nan 0.000 0.499 44 V N 0.542 120.375 119.914 -0.134 0.000 2.261 44 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 44 V C 2.342 178.337 176.094 -0.166 0.000 1.047 44 V CA 2.201 64.399 62.300 -0.170 0.000 1.015 44 V CB -0.720 31.000 31.823 -0.172 0.000 0.642 44 V HN 0.357 nan 8.190 nan 0.000 0.446 45 E N 0.179 120.309 120.200 -0.116 0.000 2.160 45 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 45 E C 2.191 178.724 176.600 -0.111 0.000 0.991 45 E CA 1.247 57.595 56.400 -0.086 0.000 0.810 45 E CB -0.275 29.396 29.700 -0.048 0.000 0.742 45 E HN 0.696 nan 8.360 nan 0.000 0.466 46 E N 0.093 120.197 120.200 -0.160 0.000 2.204 46 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 46 E C 1.797 178.288 176.600 -0.182 0.000 0.989 46 E CA 0.750 57.050 56.400 -0.166 0.000 0.824 46 E CB 0.149 29.727 29.700 -0.204 0.000 0.756 46 E HN 0.143 nan 8.360 nan 0.000 0.477 47 R N -0.337 120.026 120.500 -0.227 0.000 2.531 47 R HA 0.122 4.462 4.340 -0.000 0.000 0.316 47 R C 1.650 177.879 176.300 -0.119 0.000 0.955 47 R CA 0.690 56.680 56.100 -0.183 0.000 1.120 47 R CB -0.310 29.848 30.300 -0.238 0.000 1.361 47 R HN 0.011 nan 8.270 nan 0.000 0.534 48 S N 0.696 116.334 115.700 -0.104 0.000 2.442 48 S HA -0.061 4.409 4.470 -0.000 0.000 0.236 48 S C 1.990 176.563 174.600 -0.045 0.000 1.007 48 S CA 1.047 59.210 58.200 -0.062 0.000 0.965 48 S CB -0.608 62.562 63.200 -0.050 0.000 0.773 48 S HN 0.486 nan 8.310 nan 0.000 0.504 49 G N 2.213 110.983 108.800 -0.050 0.000 2.509 49 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.218 49 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.218 49 G C 1.208 176.090 174.900 -0.031 0.000 1.124 49 G CA 0.706 45.784 45.100 -0.036 0.000 0.776 49 G HN 0.851 nan 8.290 nan 0.000 0.547 50 E N -0.042 120.135 120.200 -0.038 0.000 2.603 50 E HA 0.099 4.449 4.350 -0.000 0.000 0.211 50 E C -0.620 175.968 176.600 -0.021 0.000 0.995 50 E CA -0.503 55.880 56.400 -0.028 0.000 0.990 50 E CB 0.306 29.985 29.700 -0.034 0.000 1.036 50 E HN 0.117 nan 8.360 nan 0.000 0.475 51 D N 2.485 122.873 120.400 -0.021 0.000 2.336 51 D HA 0.099 4.739 4.640 -0.000 0.000 0.249 51 D C -1.634 174.666 176.300 0.000 0.000 1.213 51 D CA -2.356 51.638 54.000 -0.010 0.000 0.870 51 D CB 1.770 42.562 40.800 -0.013 0.000 1.076 51 D HN -0.107 nan 8.370 nan 0.000 0.483 52 P HA -0.096 nan 4.420 nan 0.000 0.217 52 P C 1.361 178.671 177.300 0.017 0.000 1.148 52 P CA 0.904 64.014 63.100 0.017 0.000 0.828 52 P CB 0.275 31.993 31.700 0.030 0.000 0.783 53 L N -2.337 118.894 121.223 0.014 0.000 2.492 53 L HA -0.005 4.335 4.340 -0.000 0.000 0.223 53 L C 1.957 178.831 176.870 0.008 0.000 1.132 53 L CA 0.514 55.361 54.840 0.011 0.000 0.850 53 L CB -0.316 41.749 42.059 0.010 0.000 0.966 53 L HN -0.102 nan 8.230 nan 0.000 0.454 54 V N -0.663 119.254 119.914 0.005 0.000 2.492 54 V HA -0.040 4.080 4.120 -0.000 0.000 0.241 54 V C 2.213 178.309 176.094 0.002 0.000 1.041 54 V CA 1.077 63.379 62.300 0.003 0.000 1.057 54 V CB -0.061 31.760 31.823 -0.003 0.000 0.711 54 V HN 0.308 nan 8.190 nan 0.000 0.468 55 K N 0.299 120.700 120.400 0.001 0.000 2.262 55 K HA 0.331 4.651 4.320 -0.000 0.000 0.200 55 K C 1.023 177.626 176.600 0.005 0.000 1.049 55 K CA 0.965 57.252 56.287 0.001 0.000 0.979 55 K CB 0.286 32.785 32.500 -0.002 0.000 0.773 55 K HN 0.519 nan 8.250 nan 0.000 0.474 56 G N 1.484 110.289 108.800 0.009 0.000 2.712 56 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.683 56 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.683 56 G C -0.913 173.997 174.900 0.016 0.000 1.320 56 G CA -0.853 44.255 45.100 0.013 0.000 0.847 56 G HN 0.098 nan 8.290 nan 0.000 0.553 57 I N 1.017 121.600 120.570 0.022 0.000 2.498 57 I HA 0.381 4.551 4.170 -0.000 0.000 0.290 57 I C -2.166 173.963 176.117 0.019 0.000 1.032 57 I CA -2.084 59.230 61.300 0.023 0.000 1.073 57 I CB 2.459 40.482 38.000 0.038 0.000 1.251 57 I HN 0.281 nan 8.210 nan 0.000 0.426 58 P HA 0.048 nan 4.420 nan 0.000 0.264 58 P C 0.654 177.961 177.300 0.011 0.000 1.193 58 P CA -0.104 63.001 63.100 0.009 0.000 0.763 58 P CB 0.641 32.343 31.700 0.004 0.000 0.810 59 E N 1.994 122.201 120.200 0.012 0.000 2.136 59 E HA -0.240 4.110 4.350 -0.000 0.000 0.202 59 E C 0.974 177.578 176.600 0.006 0.000 1.019 59 E CA 1.553 57.961 56.400 0.013 0.000 0.819 59 E CB -0.170 29.537 29.700 0.012 0.000 0.739 59 E HN 0.519 nan 8.360 nan 0.000 0.458 60 D N -0.019 120.382 120.400 0.001 0.000 2.264 60 D HA -0.095 4.544 4.640 -0.000 0.000 0.208 60 D C 1.195 177.489 176.300 -0.011 0.000 0.966 60 D CA 0.794 54.790 54.000 -0.006 0.000 0.864 60 D CB 0.008 40.805 40.800 -0.006 0.000 0.933 60 D HN 0.232 nan 8.370 nan 0.000 0.499 61 K N 0.109 120.505 120.400 -0.007 0.000 2.358 61 K HA 0.097 4.417 4.320 -0.000 0.000 0.197 61 K C 0.340 176.933 176.600 -0.011 0.000 1.025 61 K CA -0.221 56.059 56.287 -0.011 0.000 1.104 61 K CB 0.444 32.942 32.500 -0.004 0.000 0.855 61 K HN -0.011 nan 8.250 nan 0.000 0.531 62 N N 2.386 121.083 118.700 -0.004 0.000 2.414 62 N HA 0.071 4.811 4.740 -0.000 0.000 0.256 62 N C -1.812 173.668 175.510 -0.050 0.000 1.029 62 N CA -1.834 51.222 53.050 0.010 0.000 0.948 62 N CB 1.054 39.570 38.487 0.048 0.000 1.102 62 N HN -0.120 nan 8.380 nan 0.000 0.496 63 P HA -0.070 nan 4.420 nan 0.000 0.229 63 P C 0.005 177.007 177.300 -0.496 0.000 1.160 63 P CA 0.855 63.746 63.100 -0.349 0.000 0.777 63 P CB 0.066 31.470 31.700 -0.492 0.000 0.814 64 F N 1.254 121.204 119.950 0.000 0.000 2.713 64 F HA 0.189 4.716 4.527 -0.000 0.000 0.294 64 F C 1.373 177.174 175.800 0.001 0.000 1.152 64 F CA -0.658 57.343 58.000 0.001 0.000 1.385 64 F CB -0.374 38.627 39.000 0.001 0.000 0.981 64 F HN -0.103 nan 8.300 nan 0.000 0.514 65 K N -0.418 120.026 120.400 0.073 0.000 2.126 65 K HA 0.279 4.599 4.320 -0.000 0.000 0.257 65 K C 0.280 176.905 176.600 0.041 0.000 1.007 65 K CA -0.795 55.526 56.287 0.056 0.000 0.928 65 K CB 1.105 33.619 32.500 0.023 0.000 1.013 65 K HN -0.061 nan 8.250 nan 0.000 0.473 66 E N 0.000 120.223 120.200 0.038 0.000 2.725 66 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 66 E CA 0.000 56.417 56.400 0.029 0.000 0.976 66 E CB 0.000 29.715 29.700 0.025 0.000 0.812 66 E HN 0.000 nan 8.360 nan 0.000 0.440