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 2eim_1_W DATA FIRST_RESID 1 DATA SEQUENCE FENRVAEKQK LFQEDNGLPV HLKGGATDNI LYRVTMTLCL GGTLYSLYCL DATA SEQUENCE GWASFPHK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.804 175.800 0.007 0.000 0.967 1 F CA 0.000 58.004 58.000 0.007 0.000 1.383 1 F CB 0.000 39.005 39.000 0.008 0.000 1.145 2 E N 0.300 120.606 120.200 0.176 0.000 2.336 2 E HA 0.301 4.651 4.350 0.000 0.000 0.267 2 E C -1.373 175.293 176.600 0.110 0.000 0.906 2 E CA -1.332 55.131 56.400 0.105 0.000 0.781 2 E CB 2.211 31.941 29.700 0.050 0.000 1.261 2 E HN 0.380 nan 8.360 nan 0.000 0.436 3 N N 1.800 120.545 118.700 0.076 0.000 2.420 3 N HA 0.036 4.776 4.740 0.000 0.000 0.262 3 N C -0.402 175.142 175.510 0.057 0.000 1.144 3 N CA 0.254 53.343 53.050 0.064 0.000 0.952 3 N CB 0.421 38.935 38.487 0.046 0.000 1.081 3 N HN 0.355 nan 8.380 nan 0.000 0.480 4 R N 3.271 123.810 120.500 0.064 0.000 2.659 4 R HA 0.154 4.494 4.340 0.000 0.000 0.418 4 R C 1.053 177.389 176.300 0.060 0.000 1.076 4 R CA -0.204 55.931 56.100 0.057 0.000 1.093 4 R CB -0.366 29.972 30.300 0.063 0.000 1.400 4 R HN 0.324 nan 8.270 nan 0.000 0.583 5 V N 0.773 120.722 119.914 0.057 0.000 2.307 5 V HA -0.207 3.913 4.120 0.000 0.000 0.245 5 V C 2.563 178.694 176.094 0.063 0.000 1.045 5 V CA 2.243 64.581 62.300 0.062 0.000 1.024 5 V CB -0.630 31.222 31.823 0.048 0.000 0.651 5 V HN 0.329 nan 8.190 nan 0.000 0.449 6 A N 0.028 122.876 122.820 0.047 0.000 1.927 6 A HA -0.321 3.999 4.320 0.000 0.000 0.220 6 A C 2.156 179.762 177.584 0.037 0.000 1.185 6 A CA 2.345 54.405 52.037 0.039 0.000 0.639 6 A CB -0.542 18.475 19.000 0.028 0.000 0.820 6 A HN 0.686 nan 8.150 nan 0.000 0.451 7 E N -0.529 119.692 120.200 0.034 0.000 2.031 7 E HA -0.198 4.152 4.350 0.000 0.000 0.193 7 E C 1.979 178.594 176.600 0.024 0.000 0.994 7 E CA 1.213 57.624 56.400 0.019 0.000 0.800 7 E CB -0.212 29.498 29.700 0.017 0.000 0.752 7 E HN 0.308 nan 8.360 nan 0.000 0.447 8 K N 1.135 121.577 120.400 0.071 0.000 2.152 8 K HA -0.152 4.168 4.320 0.000 0.000 0.206 8 K C 2.066 178.799 176.600 0.222 0.000 1.048 8 K CA 1.210 57.591 56.287 0.157 0.000 0.933 8 K CB -0.302 32.333 32.500 0.224 0.000 0.721 8 K HN 0.294 nan 8.250 nan 0.000 0.447 9 Q N 0.247 120.131 119.800 0.141 0.000 2.046 9 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 9 Q C 2.200 178.255 176.000 0.091 0.000 0.975 9 Q CA 1.338 57.218 55.803 0.128 0.000 0.836 9 Q CB -0.159 28.625 28.738 0.077 0.000 0.896 9 Q HN 0.272 nan 8.270 nan 0.000 0.428 10 K N 0.862 121.286 120.400 0.040 0.000 2.057 10 K HA -0.196 4.124 4.320 0.000 0.000 0.207 10 K C 2.114 178.693 176.600 -0.035 0.000 1.049 10 K CA 0.995 57.285 56.287 0.005 0.000 0.931 10 K CB -0.135 32.360 32.500 -0.008 0.000 0.714 10 K HN 0.104 nan 8.250 nan 0.000 0.440 11 L N 0.531 121.696 121.223 -0.096 0.000 2.017 11 L HA -0.091 4.249 4.340 0.000 0.000 0.208 11 L C 1.813 178.495 176.870 -0.313 0.000 1.073 11 L CA 1.786 56.470 54.840 -0.260 0.000 0.745 11 L CB -0.596 41.194 42.059 -0.447 0.000 0.894 11 L HN 0.188 nan 8.230 nan 0.000 0.432 12 F N -0.620 119.329 119.950 -0.001 0.000 2.502 12 F HA -0.044 4.483 4.527 0.000 0.000 0.298 12 F C 2.332 178.130 175.800 -0.003 0.000 1.111 12 F CA 0.798 58.797 58.000 -0.003 0.000 1.445 12 F CB -0.165 38.836 39.000 0.001 0.000 1.081 12 F HN 0.237 nan 8.300 nan 0.000 0.558 13 Q N 0.049 119.923 119.800 0.124 0.000 2.392 13 Q HA -0.027 4.313 4.340 0.000 0.000 0.203 13 Q C 0.442 176.462 176.000 0.033 0.000 0.917 13 Q CA -0.110 55.739 55.803 0.076 0.000 0.939 13 Q CB 0.106 28.880 28.738 0.060 0.000 1.063 13 Q HN 0.330 nan 8.270 nan 0.000 0.516 14 E N 2.341 122.543 120.200 0.004 0.000 2.614 14 E HA -0.127 4.223 4.350 0.000 0.000 0.245 14 E C -0.717 175.878 176.600 -0.008 0.000 1.039 14 E CA -0.172 56.217 56.400 -0.018 0.000 0.948 14 E CB 0.302 29.968 29.700 -0.056 0.000 0.937 14 E HN -0.009 nan 8.360 nan 0.000 0.498 15 D N 4.066 124.464 120.400 -0.004 0.000 2.598 15 D HA -0.050 4.590 4.640 0.000 0.000 0.231 15 D C 0.163 176.458 176.300 -0.007 0.000 1.127 15 D CA 0.072 54.071 54.000 -0.001 0.000 1.126 15 D CB -0.245 40.556 40.800 0.001 0.000 1.124 15 D HN 0.442 nan 8.370 nan 0.000 0.485 16 N N 1.357 120.051 118.700 -0.010 0.000 2.205 16 N HA 0.116 4.856 4.740 0.000 0.000 0.201 16 N C 1.338 176.840 175.510 -0.013 0.000 1.128 16 N CA 0.158 53.198 53.050 -0.016 0.000 0.867 16 N CB 0.235 38.706 38.487 -0.027 0.000 0.996 16 N HN 0.222 nan 8.380 nan 0.000 0.503 17 G N 0.408 109.205 108.800 -0.005 0.000 2.198 17 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 17 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 17 G C -0.559 174.335 174.900 -0.010 0.000 1.025 17 G CA 0.290 45.388 45.100 -0.004 0.000 0.769 17 G HN 0.366 nan 8.290 nan 0.000 0.507 18 L N 1.503 122.718 121.223 -0.013 0.000 2.307 18 L HA 0.488 4.828 4.340 0.000 0.000 0.282 18 L C -1.287 175.571 176.870 -0.021 0.000 1.051 18 L CA -2.288 52.532 54.840 -0.034 0.000 0.804 18 L CB 1.448 43.480 42.059 -0.046 0.000 1.197 18 L HN -0.023 nan 8.230 nan 0.000 0.431 19 P HA -0.056 nan 4.420 nan 0.000 0.268 19 P C 0.881 178.188 177.300 0.012 0.000 1.205 19 P CA -0.079 63.028 63.100 0.011 0.000 0.771 19 P CB 1.398 33.132 31.700 0.056 0.000 0.858 20 V N 3.449 123.408 119.914 0.076 0.000 2.511 20 V HA -0.274 3.846 4.120 0.000 0.000 0.257 20 V C 2.319 178.463 176.094 0.083 0.000 1.088 20 V CA 2.500 64.844 62.300 0.074 0.000 1.098 20 V CB -1.509 30.329 31.823 0.025 0.000 0.674 20 V HN 0.743 nan 8.190 nan 0.000 0.470 21 H N -1.000 118.066 119.070 -0.007 0.000 2.546 21 H HA 0.049 4.605 4.556 0.000 0.000 0.277 21 H C 1.413 176.748 175.328 0.012 0.000 1.004 21 H CA 1.300 57.344 56.048 -0.006 0.000 1.231 21 H CB -0.130 29.616 29.762 -0.026 0.000 1.382 21 H HN 0.534 nan 8.280 nan 0.000 0.580 22 L N -0.083 120.957 121.223 -0.305 0.000 3.086 22 L HA 0.215 4.555 4.340 0.000 0.000 0.274 22 L C 1.915 178.751 176.870 -0.056 0.000 1.184 22 L CA -0.087 54.615 54.840 -0.231 0.000 1.002 22 L CB 0.421 42.235 42.059 -0.409 0.000 1.383 22 L HN -0.008 nan 8.230 nan 0.000 0.582 23 K N 1.075 121.509 120.400 0.056 0.000 2.439 23 K HA 0.004 4.324 4.320 0.000 0.000 0.197 23 K C 1.844 178.524 176.600 0.132 0.000 1.041 23 K CA 0.881 57.249 56.287 0.135 0.000 0.970 23 K CB 0.139 32.799 32.500 0.266 0.000 0.773 23 K HN 0.327 nan 8.250 nan 0.000 0.479 24 G N -0.254 108.711 108.800 0.274 0.000 2.494 24 G HA2 0.236 4.196 3.960 0.000 0.000 0.216 24 G HA3 0.236 4.196 3.960 0.000 0.000 0.216 24 G C 0.505 175.399 174.900 -0.010 0.000 1.140 24 G CA 0.446 45.643 45.100 0.161 0.000 0.801 24 G HN 0.531 nan 8.290 nan 0.000 0.536 25 G N -1.619 107.182 108.800 0.003 0.000 2.302 25 G HA2 0.420 4.380 3.960 0.000 0.000 0.264 25 G HA3 0.420 4.380 3.960 0.000 0.000 0.264 25 G C 0.743 175.642 174.900 -0.002 0.000 1.335 25 G CA 0.242 45.331 45.100 -0.019 0.000 0.982 25 G HN 0.829 nan 8.290 nan 0.000 0.473 26 A N -0.967 121.853 122.820 -0.000 0.000 2.014 26 A HA 0.242 4.562 4.320 0.000 0.000 0.218 26 A C 2.413 180.014 177.584 0.028 0.000 1.163 26 A CA 2.868 54.911 52.037 0.010 0.000 0.652 26 A CB -0.900 18.103 19.000 0.006 0.000 0.808 26 A HN 1.138 nan 8.150 nan 0.000 0.449 27 T N 0.708 115.282 114.554 0.034 0.000 2.708 27 T HA -0.137 4.213 4.350 0.000 0.000 0.266 27 T C 1.441 176.181 174.700 0.067 0.000 1.037 27 T CA 1.627 63.755 62.100 0.047 0.000 1.146 27 T CB -0.453 68.445 68.868 0.050 0.000 0.865 27 T HN 0.505 nan 8.240 nan 0.000 0.435 28 D N 1.321 121.763 120.400 0.070 0.000 2.133 28 D HA -0.103 4.537 4.640 0.000 0.000 0.195 28 D C 2.109 178.480 176.300 0.118 0.000 0.997 28 D CA 0.880 54.934 54.000 0.090 0.000 0.840 28 D CB -0.558 40.279 40.800 0.060 0.000 0.947 28 D HN 0.415 nan 8.370 nan 0.000 0.452 29 N N 0.258 119.007 118.700 0.082 0.000 2.120 29 N HA -0.101 4.639 4.740 0.000 0.000 0.188 29 N C 2.081 177.696 175.510 0.175 0.000 1.024 29 N CA 0.707 53.829 53.050 0.121 0.000 0.852 29 N CB -0.007 38.517 38.487 0.063 0.000 1.003 29 N HN 0.243 nan 8.380 nan 0.000 0.424 30 I N 0.918 121.554 120.570 0.109 0.000 2.090 30 I HA -0.258 3.912 4.170 0.000 0.000 0.236 30 I C 2.366 178.532 176.117 0.082 0.000 1.064 30 I CA 0.683 62.032 61.300 0.081 0.000 1.324 30 I CB -0.369 37.662 38.000 0.052 0.000 1.044 30 I HN 0.056 nan 8.210 nan 0.000 0.399 31 L N 0.460 121.738 121.223 0.092 0.000 2.021 31 L HA -0.308 4.032 4.340 0.000 0.000 0.215 31 L C 2.534 179.460 176.870 0.094 0.000 1.074 31 L CA 2.068 56.958 54.840 0.084 0.000 0.760 31 L CB -1.196 40.922 42.059 0.098 0.000 0.889 31 L HN 0.312 nan 8.230 nan 0.000 0.433 32 Y N 0.454 120.790 120.300 0.060 0.000 2.053 32 Y HA -0.322 4.228 4.550 0.000 0.000 0.277 32 Y C 2.767 178.699 175.900 0.054 0.000 1.159 32 Y CA 2.264 60.410 58.100 0.077 0.000 1.125 32 Y CB -0.450 38.083 38.460 0.122 0.000 0.969 32 Y HN 0.137 nan 8.280 nan 0.000 0.492 33 R N -0.459 119.920 120.500 -0.202 0.000 2.127 33 R HA -0.153 4.187 4.340 0.000 0.000 0.238 33 R C 2.184 178.368 176.300 -0.193 0.000 1.134 33 R CA 1.595 57.546 56.100 -0.249 0.000 0.975 33 R CB -0.582 29.708 30.300 -0.016 0.000 0.865 33 R HN 0.325 nan 8.270 nan 0.000 0.447 34 V N 0.146 119.995 119.914 -0.108 0.000 2.244 34 V HA -0.259 3.861 4.120 0.000 0.000 0.244 34 V C 2.138 178.172 176.094 -0.099 0.000 1.042 34 V CA 2.303 64.559 62.300 -0.073 0.000 1.006 34 V CB -0.681 31.124 31.823 -0.030 0.000 0.641 34 V HN 0.388 nan 8.190 nan 0.000 0.446 35 T N 0.012 114.501 114.554 -0.109 0.000 2.607 35 T HA -0.329 4.021 4.350 0.000 0.000 0.267 35 T C 1.920 176.532 174.700 -0.147 0.000 1.049 35 T CA 2.449 64.489 62.100 -0.100 0.000 1.162 35 T CB -0.410 68.415 68.868 -0.073 0.000 0.863 35 T HN 0.294 nan 8.240 nan 0.000 0.424 36 M N 1.291 120.716 119.600 -0.291 0.000 2.108 36 M HA -0.103 4.377 4.480 0.000 0.000 0.261 36 M C 2.227 178.432 176.300 -0.159 0.000 1.066 36 M CA 1.691 56.824 55.300 -0.280 0.000 1.107 36 M CB -1.162 31.113 32.600 -0.542 0.000 1.356 36 M HN 0.186 nan 8.290 nan 0.000 0.406 37 T N 0.678 115.142 114.554 -0.149 0.000 2.708 37 T HA -0.100 4.250 4.350 0.000 0.000 0.266 37 T C 1.846 176.514 174.700 -0.053 0.000 1.037 37 T CA 1.662 63.712 62.100 -0.084 0.000 1.146 37 T CB -0.434 68.390 68.868 -0.073 0.000 0.865 37 T HN 0.385 nan 8.240 nan 0.000 0.435 38 L N 0.571 121.762 121.223 -0.053 0.000 2.012 38 L HA -0.161 4.179 4.340 0.000 0.000 0.210 38 L C 2.977 179.840 176.870 -0.011 0.000 1.073 38 L CA 1.179 56.003 54.840 -0.028 0.000 0.748 38 L CB -0.894 41.150 42.059 -0.026 0.000 0.891 38 L HN 0.397 nan 8.230 nan 0.000 0.431 39 C N -0.168 119.119 119.300 -0.022 0.000 2.436 39 C HA -0.159 4.301 4.460 0.000 0.000 0.277 39 C C 2.777 177.770 174.990 0.005 0.000 1.241 39 C CA 0.460 59.474 59.018 -0.007 0.000 1.721 39 C CB -0.920 26.808 27.740 -0.019 0.000 2.043 39 C HN 0.422 nan 8.230 nan 0.000 0.472 40 L N 0.982 122.200 121.223 -0.009 0.000 2.017 40 L HA -0.064 4.277 4.340 0.000 0.000 0.208 40 L C 2.843 179.726 176.870 0.022 0.000 1.073 40 L CA 1.855 56.698 54.840 0.005 0.000 0.745 40 L CB -1.230 40.825 42.059 -0.007 0.000 0.894 40 L HN 0.543 nan 8.230 nan 0.000 0.432 41 G N -0.422 108.386 108.800 0.013 0.000 2.433 41 G HA2 -0.191 3.769 3.960 0.000 0.000 0.216 41 G HA3 -0.191 3.769 3.960 0.000 0.000 0.216 41 G C 1.595 176.540 174.900 0.074 0.000 1.186 41 G CA 0.704 45.819 45.100 0.025 0.000 0.779 41 G HN 0.475 nan 8.290 nan 0.000 0.543 42 G N 0.185 109.030 108.800 0.076 0.000 2.469 42 G HA2 -0.204 3.756 3.960 0.000 0.000 0.219 42 G HA3 -0.204 3.756 3.960 0.000 0.000 0.219 42 G C 1.853 176.840 174.900 0.144 0.000 1.150 42 G CA 1.867 47.050 45.100 0.138 0.000 0.763 42 G HN 0.405 nan 8.290 nan 0.000 0.561 43 T N 1.280 115.885 114.554 0.086 0.000 2.746 43 T HA -0.021 4.329 4.350 0.000 0.000 0.267 43 T C 2.418 177.174 174.700 0.093 0.000 1.039 43 T CA 0.890 63.032 62.100 0.069 0.000 1.142 43 T CB -0.204 68.691 68.868 0.045 0.000 0.866 43 T HN 0.169 nan 8.240 nan 0.000 0.444 44 L N -0.216 121.070 121.223 0.106 0.000 2.079 44 L HA -0.125 4.215 4.340 0.000 0.000 0.210 44 L C 2.423 179.419 176.870 0.211 0.000 1.081 44 L CA 1.356 56.270 54.840 0.123 0.000 0.752 44 L CB -0.551 41.561 42.059 0.089 0.000 0.896 44 L HN 0.262 nan 8.230 nan 0.000 0.433 45 Y N 1.157 121.499 120.300 0.070 0.000 2.133 45 Y HA -0.268 4.282 4.550 0.000 0.000 0.287 45 Y C 2.972 178.961 175.900 0.147 0.000 1.134 45 Y CA 1.168 59.337 58.100 0.116 0.000 1.133 45 Y CB -0.730 37.772 38.460 0.070 0.000 0.987 45 Y HN 0.282 nan 8.280 nan 0.000 0.502 46 S N 0.207 115.888 115.700 -0.031 0.000 2.387 46 S HA -0.249 4.221 4.470 0.000 0.000 0.230 46 S C 2.158 176.728 174.600 -0.050 0.000 1.035 46 S CA 1.720 59.840 58.200 -0.133 0.000 1.014 46 S CB -1.215 61.955 63.200 -0.051 0.000 0.836 46 S HN 0.507 nan 8.310 nan 0.000 0.466 47 L N -0.283 120.968 121.223 0.047 0.000 2.017 47 L HA -0.096 4.244 4.340 0.000 0.000 0.208 47 L C 2.703 179.650 176.870 0.128 0.000 1.073 47 L CA 2.040 56.929 54.840 0.082 0.000 0.745 47 L CB -0.833 41.289 42.059 0.106 0.000 0.894 47 L HN 0.356 nan 8.230 nan 0.000 0.432 48 Y N 0.371 120.700 120.300 0.048 0.000 2.145 48 Y HA -0.294 4.256 4.550 0.000 0.000 0.286 48 Y C 2.657 178.604 175.900 0.078 0.000 1.145 48 Y CA 1.355 59.510 58.100 0.092 0.000 1.148 48 Y CB -0.791 37.758 38.460 0.149 0.000 0.981 48 Y HN 0.161 nan 8.280 nan 0.000 0.507 49 C N 0.994 120.132 119.300 -0.271 0.000 2.413 49 C HA -0.185 4.275 4.460 0.000 0.000 0.276 49 C C 2.875 177.809 174.990 -0.094 0.000 1.248 49 C CA 1.062 59.872 59.018 -0.346 0.000 1.742 49 C CB -1.674 25.819 27.740 -0.413 0.000 2.017 49 C HN 0.748 nan 8.230 nan 0.000 0.481 50 L N 1.999 123.192 121.223 -0.050 0.000 2.046 50 L HA -0.060 4.280 4.340 0.000 0.000 0.208 50 L C 2.368 179.274 176.870 0.060 0.000 1.077 50 L CA 2.687 57.533 54.840 0.009 0.000 0.747 50 L CB -1.688 40.373 42.059 0.004 0.000 0.896 50 L HN 0.409 nan 8.230 nan 0.000 0.432 51 G N -0.864 107.986 108.800 0.083 0.000 2.422 51 G HA2 -0.355 3.605 3.960 0.000 0.000 0.218 51 G HA3 -0.355 3.605 3.960 0.000 0.000 0.218 51 G C 1.305 176.350 174.900 0.242 0.000 1.146 51 G CA 0.714 45.912 45.100 0.164 0.000 0.769 51 G HN 0.645 nan 8.290 nan 0.000 0.547 52 W N 1.471 122.739 121.300 -0.053 0.000 2.378 52 W HA 0.133 4.793 4.660 0.000 0.000 0.313 52 W C 2.758 179.375 176.519 0.163 0.000 1.197 52 W CA 2.106 59.461 57.345 0.016 0.000 1.304 52 W CB -0.143 29.185 29.460 -0.220 0.000 1.148 52 W HN 0.202 nan 8.180 nan 0.000 0.494 53 A N -0.464 122.603 122.820 0.412 0.000 2.070 53 A HA -0.153 4.167 4.320 0.000 0.000 0.220 53 A C 1.915 179.524 177.584 0.041 0.000 1.159 53 A CA 1.901 54.092 52.037 0.256 0.000 0.656 53 A CB -1.039 18.097 19.000 0.226 0.000 0.800 53 A HN 0.265 nan 8.150 nan 0.000 0.453 54 S N -1.245 114.455 115.700 0.000 0.000 2.447 54 S HA 0.105 4.575 4.470 0.000 0.000 0.233 54 S C 0.069 174.391 174.600 -0.464 0.000 1.006 54 S CA 0.561 58.626 58.200 -0.224 0.000 0.957 54 S CB -0.282 62.757 63.200 -0.267 0.000 0.773 54 S HN 0.476 nan 8.310 nan 0.000 0.507 55 F N 1.467 121.304 119.950 -0.187 0.000 2.507 55 F HA 0.456 4.983 4.527 0.000 0.000 0.327 55 F C -2.244 173.287 175.800 -0.449 0.000 1.068 55 F CA -2.578 55.244 58.000 -0.296 0.000 0.965 55 F CB 0.974 39.774 39.000 -0.334 0.000 1.192 55 F HN -0.147 nan 8.300 nan 0.000 0.476 56 P HA 0.181 nan 4.420 nan 0.000 0.279 56 P C -0.894 176.117 177.300 -0.482 0.000 1.239 56 P CA -0.205 62.749 63.100 -0.244 0.000 0.789 56 P CB 0.885 32.514 31.700 -0.120 0.000 0.933 57 H N 1.139 120.093 119.070 -0.195 0.000 2.503 57 H HA 0.175 4.731 4.556 0.000 0.000 0.296 57 H C 0.427 175.705 175.328 -0.082 0.000 1.097 57 H CA -0.455 55.485 56.048 -0.179 0.000 1.055 57 H CB 0.051 29.659 29.762 -0.258 0.000 1.580 57 H HN 0.260 nan 8.280 nan 0.000 0.546 58 K N 0.000 120.379 120.400 -0.036 0.000 2.780 58 K HA 0.000 4.320 4.320 0.000 0.000 0.191 58 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 58 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 58 K HN 0.000 nan 8.250 nan 0.000 0.543