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 3a1y_1_E DATA FIRST_RESID 1 DATA SEQUENCE MEYVYAALLL HSVGKEINEE NLKAVLQAAG VEPEEARIKA LVAALEGVNI DATA SEQUENCE DEVIEKAA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.105 176.300 -0.325 0.000 1.140 1 M CA 0.000 55.163 55.300 -0.229 0.000 0.988 1 M CB 0.000 32.521 32.600 -0.132 0.000 1.302 2 E N 1.781 121.953 120.200 -0.047 0.000 2.150 2 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 2 E C 0.811 177.339 176.600 -0.121 0.000 0.985 2 E CA 2.028 58.415 56.400 -0.021 0.000 0.814 2 E CB -0.307 29.346 29.700 -0.078 0.000 0.752 2 E HN 0.849 nan 8.360 nan 0.000 0.466 3 Y N 1.429 121.694 120.300 -0.058 0.000 2.200 3 Y HA -0.131 4.419 4.550 -0.000 0.000 0.290 3 Y C 2.727 178.588 175.900 -0.066 0.000 1.137 3 Y CA 1.254 59.328 58.100 -0.044 0.000 1.163 3 Y CB -0.351 38.082 38.460 -0.045 0.000 0.988 3 Y HN -0.120 nan 8.280 nan 0.000 0.518 4 V N -1.225 118.682 119.914 -0.011 0.000 2.358 4 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 4 V C 1.858 177.915 176.094 -0.062 0.000 1.047 4 V CA 1.607 63.849 62.300 -0.097 0.000 1.035 4 V CB -0.878 30.818 31.823 -0.213 0.000 0.658 4 V HN 0.327 nan 8.190 nan 0.000 0.452 5 Y N 1.007 121.321 120.300 0.024 0.000 2.165 5 Y HA -0.198 4.352 4.550 -0.000 0.000 0.286 5 Y C 2.579 178.482 175.900 0.005 0.000 1.155 5 Y CA 0.978 59.082 58.100 0.008 0.000 1.164 5 Y CB -1.421 37.035 38.460 -0.006 0.000 0.978 5 Y HN 0.202 nan 8.280 nan 0.000 0.513 6 A N 0.020 122.922 122.820 0.135 0.000 1.902 6 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 6 A C 2.520 180.149 177.584 0.076 0.000 1.181 6 A CA 1.935 54.015 52.037 0.071 0.000 0.623 6 A CB -1.213 17.791 19.000 0.007 0.000 0.818 6 A HN 0.393 nan 8.150 nan 0.000 0.443 7 A N -0.366 122.499 122.820 0.074 0.000 1.877 7 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 7 A C 2.176 179.814 177.584 0.091 0.000 1.186 7 A CA 1.506 53.586 52.037 0.071 0.000 0.620 7 A CB -0.590 18.438 19.000 0.046 0.000 0.822 7 A HN 0.462 nan 8.150 nan 0.000 0.443 8 L N -0.782 120.497 121.223 0.094 0.000 2.141 8 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 8 L C 2.511 179.468 176.870 0.146 0.000 1.094 8 L CA 0.822 55.734 54.840 0.119 0.000 0.763 8 L CB -0.476 41.651 42.059 0.114 0.000 0.908 8 L HN 0.503 nan 8.230 nan 0.000 0.437 9 L N -0.226 121.068 121.223 0.118 0.000 1.990 9 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 9 L C 2.319 179.235 176.870 0.076 0.000 1.072 9 L CA 1.959 56.850 54.840 0.085 0.000 0.755 9 L CB -0.832 41.266 42.059 0.065 0.000 0.889 9 L HN 0.057 nan 8.230 nan 0.000 0.432 10 L N -0.052 121.220 121.223 0.082 0.000 2.012 10 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 10 L C 2.823 179.745 176.870 0.086 0.000 1.073 10 L CA 2.287 57.170 54.840 0.071 0.000 0.748 10 L CB -1.849 40.254 42.059 0.073 0.000 0.891 10 L HN 0.601 nan 8.230 nan 0.000 0.431 11 H N -0.455 118.630 119.070 0.024 0.000 2.387 11 H HA -0.124 4.432 4.556 0.000 0.000 0.299 11 H C 2.192 177.531 175.328 0.018 0.000 1.090 11 H CA 1.732 57.792 56.048 0.021 0.000 1.332 11 H CB 0.348 30.124 29.762 0.023 0.000 1.386 11 H HN 0.457 nan 8.280 nan 0.000 0.516 12 S N 0.600 116.330 115.700 0.050 0.000 2.419 12 S HA -0.112 4.358 4.470 -0.000 0.000 0.233 12 S C 1.945 176.505 174.600 -0.067 0.000 1.016 12 S CA 1.312 59.504 58.200 -0.014 0.000 0.974 12 S CB -0.847 62.384 63.200 0.052 0.000 0.786 12 S HN 0.361 nan 8.310 nan 0.000 0.492 13 V N -2.773 117.111 119.914 -0.050 0.000 3.376 13 V HA 0.726 4.846 4.120 -0.000 0.000 0.313 13 V C 1.251 177.310 176.094 -0.059 0.000 1.393 13 V CA -0.106 62.168 62.300 -0.044 0.000 1.125 13 V CB -0.847 30.966 31.823 -0.017 0.000 1.037 13 V HN 0.747 nan 8.190 nan 0.000 0.440 14 G N 0.591 109.328 108.800 -0.105 0.000 2.160 14 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.251 14 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.251 14 G C 0.097 174.973 174.900 -0.039 0.000 1.008 14 G CA 0.420 45.464 45.100 -0.094 0.000 0.724 14 G HN 0.528 nan 8.290 nan 0.000 0.514 15 K N 0.646 121.036 120.400 -0.015 0.000 2.172 15 K HA 0.334 4.654 4.320 -0.000 0.000 0.276 15 K C 0.571 177.189 176.600 0.030 0.000 1.013 15 K CA -0.638 55.654 56.287 0.009 0.000 0.913 15 K CB 1.417 33.926 32.500 0.015 0.000 1.055 15 K HN 0.532 nan 8.250 nan 0.000 0.461 16 E N 2.608 122.825 120.200 0.029 0.000 2.415 16 E HA -0.028 4.322 4.350 -0.000 0.000 0.263 16 E C -0.494 176.134 176.600 0.046 0.000 0.995 16 E CA -0.071 56.352 56.400 0.039 0.000 0.915 16 E CB 0.397 30.114 29.700 0.028 0.000 0.951 16 E HN 0.356 nan 8.360 nan 0.000 0.449 17 I N 5.975 126.579 120.570 0.056 0.000 2.260 17 I HA 0.090 4.260 4.170 -0.000 0.000 0.297 17 I C -0.098 176.043 176.117 0.041 0.000 1.143 17 I CA -0.363 60.969 61.300 0.054 0.000 1.271 17 I CB -0.387 37.648 38.000 0.058 0.000 1.461 17 I HN 0.456 nan 8.210 nan 0.000 0.530 18 N N 3.650 122.373 118.700 0.038 0.000 2.761 18 N HA 0.185 4.925 4.740 -0.000 0.000 0.283 18 N C 0.526 176.058 175.510 0.037 0.000 1.377 18 N CA -0.964 52.105 53.050 0.032 0.000 0.791 18 N CB 0.626 39.128 38.487 0.025 0.000 1.540 18 N HN 0.373 nan 8.380 nan 0.000 0.539 19 E N -0.244 119.975 120.200 0.032 0.000 2.077 19 E HA -0.278 4.072 4.350 -0.000 0.000 0.193 19 E C 1.153 177.776 176.600 0.039 0.000 0.989 19 E CA 1.286 57.709 56.400 0.038 0.000 0.800 19 E CB -0.050 29.667 29.700 0.029 0.000 0.746 19 E HN 0.730 nan 8.360 nan 0.000 0.452 20 E N 0.448 120.666 120.200 0.029 0.000 2.031 20 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 20 E C 1.852 178.467 176.600 0.026 0.000 0.994 20 E CA 1.737 58.152 56.400 0.025 0.000 0.800 20 E CB -0.130 29.581 29.700 0.019 0.000 0.752 20 E HN 0.389 nan 8.360 nan 0.000 0.447 21 N N -0.171 118.545 118.700 0.028 0.000 2.142 21 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 21 N C 1.753 177.282 175.510 0.031 0.000 1.023 21 N CA 0.534 53.601 53.050 0.027 0.000 0.852 21 N CB -0.004 38.501 38.487 0.029 0.000 0.998 21 N HN 0.103 nan 8.380 nan 0.000 0.424 22 L N 2.049 123.298 121.223 0.043 0.000 2.017 22 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 22 L C 2.034 178.926 176.870 0.037 0.000 1.073 22 L CA 1.650 56.521 54.840 0.052 0.000 0.745 22 L CB -0.726 41.387 42.059 0.090 0.000 0.894 22 L HN 0.072 nan 8.230 nan 0.000 0.432 23 K N -0.983 119.443 120.400 0.044 0.000 2.026 23 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 23 K C 2.070 178.677 176.600 0.012 0.000 1.048 23 K CA 1.414 57.721 56.287 0.034 0.000 0.929 23 K CB -0.306 32.217 32.500 0.038 0.000 0.713 23 K HN 0.323 nan 8.250 nan 0.000 0.439 24 A N 1.091 123.919 122.820 0.013 0.000 1.908 24 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 24 A C 2.403 179.986 177.584 -0.001 0.000 1.181 24 A CA 1.533 53.574 52.037 0.006 0.000 0.627 24 A CB -0.691 18.315 19.000 0.009 0.000 0.818 24 A HN 0.082 nan 8.150 nan 0.000 0.445 25 V N -0.249 119.664 119.914 -0.002 0.000 2.358 25 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 25 V C 2.503 178.580 176.094 -0.029 0.000 1.047 25 V CA 1.660 63.954 62.300 -0.009 0.000 1.035 25 V CB -0.675 31.149 31.823 0.001 0.000 0.658 25 V HN 0.461 nan 8.190 nan 0.000 0.452 26 L N -0.209 120.983 121.223 -0.051 0.000 2.017 26 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 26 L C 2.544 179.379 176.870 -0.059 0.000 1.073 26 L CA 1.805 56.588 54.840 -0.094 0.000 0.745 26 L CB -1.401 40.562 42.059 -0.161 0.000 0.894 26 L HN 0.414 nan 8.230 nan 0.000 0.432 27 Q N -1.082 118.699 119.800 -0.032 0.000 2.124 27 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 27 Q C 2.236 178.226 176.000 -0.017 0.000 0.977 27 Q CA 1.555 57.347 55.803 -0.018 0.000 0.850 27 Q CB -0.299 28.435 28.738 -0.006 0.000 0.901 27 Q HN 0.547 nan 8.270 nan 0.000 0.429 28 A N 1.036 123.847 122.820 -0.016 0.000 2.019 28 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 28 A C 2.124 179.697 177.584 -0.017 0.000 1.164 28 A CA 1.350 53.379 52.037 -0.013 0.000 0.644 28 A CB -0.424 18.570 19.000 -0.010 0.000 0.805 28 A HN 0.360 nan 8.150 nan 0.000 0.449 29 A N -1.648 121.157 122.820 -0.025 0.000 2.238 29 A HA 0.417 4.737 4.320 -0.000 0.000 0.208 29 A C 1.660 179.229 177.584 -0.025 0.000 1.177 29 A CA 1.098 53.119 52.037 -0.027 0.000 0.804 29 A CB -0.973 18.005 19.000 -0.036 0.000 0.823 29 A HN 1.849 nan 8.150 nan 0.000 0.482 30 G N -1.255 107.532 108.800 -0.022 0.000 2.132 30 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.234 30 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.234 30 G C 0.218 175.108 174.900 -0.017 0.000 0.989 30 G CA 0.492 45.583 45.100 -0.016 0.000 0.676 30 G HN 1.795 nan 8.290 nan 0.000 0.522 31 V N -2.933 116.965 119.914 -0.027 0.000 2.715 31 V HA 0.835 4.955 4.120 -0.000 0.000 0.310 31 V C 0.173 176.257 176.094 -0.016 0.000 1.054 31 V CA -1.125 61.160 62.300 -0.025 0.000 0.928 31 V CB 2.153 33.949 31.823 -0.046 0.000 1.007 31 V HN 0.370 nan 8.190 nan 0.000 0.437 32 E N 4.112 124.314 120.200 0.003 0.000 2.129 32 E HA 0.406 4.756 4.350 -0.000 0.000 0.283 32 E C -2.375 174.250 176.600 0.042 0.000 1.080 32 E CA -1.697 54.715 56.400 0.020 0.000 0.867 32 E CB 0.970 30.685 29.700 0.025 0.000 1.056 32 E HN 0.711 nan 8.360 nan 0.000 0.404 33 P HA 0.056 nan 4.420 nan 0.000 0.275 33 P C -1.012 176.390 177.300 0.170 0.000 1.227 33 P CA -0.123 63.054 63.100 0.129 0.000 0.781 33 P CB 0.641 32.410 31.700 0.115 0.000 0.906 34 E N 1.804 122.166 120.200 0.270 0.000 2.152 34 E HA -0.010 4.340 4.350 -0.000 0.000 0.285 34 E C 0.818 177.457 176.600 0.065 0.000 1.043 34 E CA -0.251 56.225 56.400 0.126 0.000 0.839 34 E CB 0.608 30.357 29.700 0.082 0.000 1.069 34 E HN 0.323 nan 8.360 nan 0.000 0.399 35 E N 4.579 124.803 120.200 0.040 0.000 2.097 35 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 35 E C 1.505 178.089 176.600 -0.027 0.000 1.000 35 E CA 2.123 58.533 56.400 0.018 0.000 0.804 35 E CB -0.129 29.579 29.700 0.015 0.000 0.740 35 E HN 0.628 nan 8.360 nan 0.000 0.454 36 A N 0.731 123.522 122.820 -0.048 0.000 1.933 36 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 36 A C 2.242 179.740 177.584 -0.143 0.000 1.175 36 A CA 1.568 53.560 52.037 -0.076 0.000 0.628 36 A CB -0.431 18.530 19.000 -0.064 0.000 0.814 36 A HN 0.187 nan 8.150 nan 0.000 0.444 37 R N -0.860 119.493 120.500 -0.245 0.000 2.075 37 R HA -0.011 4.329 4.340 -0.000 0.000 0.232 37 R C 2.026 178.052 176.300 -0.457 0.000 1.126 37 R CA 1.373 57.175 56.100 -0.496 0.000 0.963 37 R CB -0.535 29.155 30.300 -1.017 0.000 0.858 37 R HN 0.571 nan 8.270 nan 0.000 0.435 38 I N 1.090 121.508 120.570 -0.253 0.000 2.179 38 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 38 I C 2.672 178.763 176.117 -0.043 0.000 1.088 38 I CA 1.376 62.655 61.300 -0.035 0.000 1.357 38 I CB -0.174 37.881 38.000 0.092 0.000 1.051 38 I HN 0.106 nan 8.210 nan 0.000 0.409 39 K N 0.783 121.152 120.400 -0.051 0.000 2.044 39 K HA -0.251 4.069 4.320 -0.000 0.000 0.210 39 K C 2.135 178.704 176.600 -0.052 0.000 1.049 39 K CA 1.792 58.056 56.287 -0.039 0.000 0.927 39 K CB -0.204 32.274 32.500 -0.036 0.000 0.713 39 K HN 0.343 nan 8.250 nan 0.000 0.443 40 A N 0.912 123.682 122.820 -0.083 0.000 1.933 40 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 40 A C 2.017 179.557 177.584 -0.072 0.000 1.175 40 A CA 1.317 53.306 52.037 -0.081 0.000 0.628 40 A CB -0.573 18.364 19.000 -0.105 0.000 0.814 40 A HN 0.381 nan 8.150 nan 0.000 0.444 41 L N -0.064 121.109 121.223 -0.084 0.000 2.027 41 L HA -0.082 4.258 4.340 -0.000 0.000 0.206 41 L C 2.390 179.245 176.870 -0.025 0.000 1.074 41 L CA 1.866 56.674 54.840 -0.053 0.000 0.745 41 L CB -0.634 41.405 42.059 -0.033 0.000 0.898 41 L HN 0.147 nan 8.230 nan 0.000 0.433 42 V N 0.172 120.077 119.914 -0.015 0.000 2.332 42 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 42 V C 2.796 178.884 176.094 -0.010 0.000 1.055 42 V CA 1.643 63.941 62.300 -0.003 0.000 1.038 42 V CB -1.383 30.442 31.823 0.005 0.000 0.651 42 V HN 0.609 nan 8.190 nan 0.000 0.450 43 A N -0.060 122.749 122.820 -0.018 0.000 1.898 43 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 43 A C 2.407 179.978 177.584 -0.021 0.000 1.181 43 A CA 1.840 53.866 52.037 -0.019 0.000 0.620 43 A CB -0.732 18.254 19.000 -0.023 0.000 0.819 43 A HN 0.570 nan 8.150 nan 0.000 0.442 44 A N -1.074 121.729 122.820 -0.027 0.000 2.019 44 A HA 0.030 4.350 4.320 -0.000 0.000 0.219 44 A C 1.798 179.367 177.584 -0.024 0.000 1.164 44 A CA 1.468 53.488 52.037 -0.028 0.000 0.644 44 A CB -0.319 18.659 19.000 -0.037 0.000 0.805 44 A HN 0.380 nan 8.150 nan 0.000 0.449 45 L N -0.136 121.075 121.223 -0.021 0.000 2.558 45 L HA 0.154 4.494 4.340 -0.000 0.000 0.225 45 L C 0.933 177.796 176.870 -0.011 0.000 1.128 45 L CA 0.414 55.243 54.840 -0.018 0.000 0.868 45 L CB -0.720 41.331 42.059 -0.014 0.000 1.006 45 L HN 0.348 nan 8.230 nan 0.000 0.454 46 E N 0.111 120.306 120.200 -0.009 0.000 2.417 46 E HA 0.178 4.528 4.350 -0.000 0.000 0.261 46 E C 1.093 177.690 176.600 -0.005 0.000 1.000 46 E CA 0.902 57.299 56.400 -0.004 0.000 0.919 46 E CB 0.393 30.090 29.700 -0.005 0.000 0.955 46 E HN 0.423 nan 8.360 nan 0.000 0.455 47 G N 2.912 111.712 108.800 -0.001 0.000 2.184 47 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.264 47 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.264 47 G C 0.281 175.180 174.900 -0.003 0.000 0.975 47 G CA 0.320 45.419 45.100 -0.001 0.000 0.642 47 G HN 0.455 nan 8.290 nan 0.000 0.536 48 V N 1.517 121.427 119.914 -0.007 0.000 2.461 48 V HA 0.389 4.509 4.120 -0.000 0.000 0.275 48 V C 0.583 176.671 176.094 -0.011 0.000 1.047 48 V CA -0.774 61.518 62.300 -0.014 0.000 0.955 48 V CB 1.651 33.459 31.823 -0.025 0.000 0.988 48 V HN 0.372 nan 8.190 nan 0.000 0.471 49 N N 4.690 123.385 118.700 -0.009 0.000 2.482 49 N HA 0.233 4.973 4.740 -0.000 0.000 0.242 49 N C 0.929 176.424 175.510 -0.024 0.000 1.100 49 N CA 0.024 53.073 53.050 -0.000 0.000 0.946 49 N CB 0.697 39.188 38.487 0.008 0.000 1.227 49 N HN 0.646 nan 8.380 nan 0.000 0.508 50 I N 1.549 122.083 120.570 -0.060 0.000 2.226 50 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 50 I C 1.268 177.315 176.117 -0.117 0.000 1.100 50 I CA 0.903 62.099 61.300 -0.173 0.000 1.374 50 I CB 0.009 37.727 38.000 -0.470 0.000 1.057 50 I HN 0.384 nan 8.210 nan 0.000 0.413 51 D N 0.868 121.268 120.400 -0.001 0.000 2.158 51 D HA -0.195 4.445 4.640 -0.000 0.000 0.197 51 D C 2.062 178.376 176.300 0.024 0.000 0.995 51 D CA 1.330 55.366 54.000 0.061 0.000 0.846 51 D CB -0.173 40.689 40.800 0.105 0.000 0.941 51 D HN 0.507 nan 8.370 nan 0.000 0.456 52 E N 0.085 120.291 120.200 0.009 0.000 2.033 52 E HA -0.086 4.264 4.350 -0.000 0.000 0.189 52 E C 2.393 178.990 176.600 -0.006 0.000 0.979 52 E CA 0.919 57.322 56.400 0.005 0.000 0.802 52 E CB 0.058 29.761 29.700 0.004 0.000 0.763 52 E HN 0.243 nan 8.360 nan 0.000 0.449 53 V N 0.921 120.823 119.914 -0.019 0.000 2.759 53 V HA -0.132 3.988 4.120 -0.000 0.000 0.256 53 V C 2.301 178.381 176.094 -0.023 0.000 1.080 53 V CA 1.286 63.572 62.300 -0.023 0.000 1.101 53 V CB -1.110 30.695 31.823 -0.031 0.000 0.698 53 V HN 0.339 nan 8.190 nan 0.000 0.477 54 I N -1.911 118.642 120.570 -0.028 0.000 2.916 54 I HA 0.007 4.177 4.170 -0.000 0.000 0.267 54 I C 1.855 177.972 176.117 0.000 0.000 1.263 54 I CA 1.444 62.734 61.300 -0.017 0.000 1.471 54 I CB -0.463 37.526 38.000 -0.018 0.000 1.089 54 I HN 0.222 nan 8.210 nan 0.000 0.468 55 E N 2.155 122.356 120.200 0.001 0.000 2.498 55 E HA 0.153 4.503 4.350 -0.000 0.000 0.203 55 E C 0.052 176.655 176.600 0.005 0.000 1.013 55 E CA 0.148 56.553 56.400 0.007 0.000 0.927 55 E CB 0.501 30.207 29.700 0.010 0.000 1.012 55 E HN 0.681 nan 8.360 nan 0.000 0.482 56 K N -0.686 119.715 120.400 0.002 0.000 2.464 56 K HA 0.694 5.014 4.320 -0.000 0.000 0.253 56 K C -0.669 175.931 176.600 0.001 0.000 0.933 56 K CA -0.536 55.752 56.287 0.002 0.000 0.801 56 K CB 2.300 34.801 32.500 0.002 0.000 1.271 56 K HN -0.145 nan 8.250 nan 0.000 0.430 57 A N 2.471 125.292 122.820 0.003 0.000 2.497 57 A HA 0.949 5.269 4.320 -0.000 0.000 0.186 57 A C -0.596 176.989 177.584 0.002 0.000 1.242 57 A CA -0.006 52.033 52.037 0.002 0.000 1.625 57 A CB 0.018 19.021 19.000 0.005 0.000 2.054 57 A HN 1.845 nan 8.150 nan 0.000 0.753 58 A N 0.000 122.822 122.820 0.004 0.000 2.254 58 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 58 A CA 0.000 52.039 52.037 0.003 0.000 0.836 58 A CB 0.000 19.001 19.000 0.002 0.000 0.831 58 A HN 0.000 nan 8.150 nan 0.000 0.486