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 3lwe_1_B DATA FIRST_RESID 0 DATA SEQUENCE GEDVFEVEKI LDMKTEGGKV LYKVRWKGYT SDDDTWEPEI HLEDCKEVLL DATA SEQUENCE EFRKKIAEN 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.878 174.900 -0.037 0.000 0.946 0 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 1 E N 0.753 120.936 120.200 -0.028 0.000 2.415 1 E HA 0.087 4.437 4.350 -0.000 0.000 0.197 1 E C 0.273 176.868 176.600 -0.007 0.000 1.007 1 E CA 0.768 57.161 56.400 -0.011 0.000 0.890 1 E CB 0.406 30.106 29.700 -0.001 0.000 0.891 1 E HN 0.460 nan 8.360 nan 0.000 0.496 2 D N 0.291 120.672 120.400 -0.031 0.000 2.788 2 D HA 0.043 4.683 4.640 -0.000 0.000 0.289 2 D C 1.042 177.290 176.300 -0.087 0.000 1.340 2 D CA -0.231 53.755 54.000 -0.023 0.000 0.831 2 D CB 0.230 41.022 40.800 -0.013 0.000 1.103 2 D HN -0.117 nan 8.370 nan 0.000 0.476 3 V N -0.511 119.293 119.914 -0.184 0.000 2.379 3 V HA 0.053 4.173 4.120 -0.000 0.000 0.245 3 V C 0.364 176.075 176.094 -0.638 0.000 1.044 3 V CA 1.131 63.154 62.300 -0.462 0.000 1.036 3 V CB -0.558 30.866 31.823 -0.665 0.000 0.664 3 V HN 0.120 nan 8.190 nan 0.000 0.453 4 F N -0.691 119.273 119.950 0.023 0.000 2.561 4 F HA 0.681 5.208 4.527 -0.000 0.000 0.321 4 F C -0.043 175.906 175.800 0.247 0.000 1.065 4 F CA -1.433 56.615 58.000 0.079 0.000 0.934 4 F CB 1.626 40.500 39.000 -0.209 0.000 1.215 4 F HN -0.102 nan 8.300 nan 0.000 0.471 5 E N 1.018 121.570 120.200 0.587 0.000 2.275 5 E HA 0.553 4.903 4.350 -0.000 0.000 0.270 5 E C -1.806 175.028 176.600 0.389 0.000 0.882 5 E CA -0.713 55.933 56.400 0.410 0.000 0.758 5 E CB 2.139 31.975 29.700 0.227 0.000 1.195 5 E HN 0.411 nan 8.360 nan 0.000 0.419 6 V N 4.547 124.508 119.914 0.078 0.000 2.572 6 V HA -0.016 4.104 4.120 -0.000 0.000 0.291 6 V C 1.381 177.384 176.094 -0.153 0.000 1.039 6 V CA 0.524 62.626 62.300 -0.330 0.000 1.055 6 V CB 1.197 32.737 31.823 -0.471 0.000 0.969 6 V HN 0.893 nan 8.190 nan 0.000 0.482 7 E N 4.697 124.801 120.200 -0.161 0.000 2.033 7 E HA -0.015 4.335 4.350 -0.000 0.000 0.189 7 E C 0.587 177.104 176.600 -0.139 0.000 0.979 7 E CA 0.943 57.288 56.400 -0.090 0.000 0.802 7 E CB 0.337 30.012 29.700 -0.041 0.000 0.763 7 E HN 0.807 nan 8.360 nan 0.000 0.449 8 K N -0.867 119.403 120.400 -0.217 0.000 2.607 8 K HA 0.332 4.652 4.320 -0.000 0.000 0.287 8 K C -1.207 175.195 176.600 -0.329 0.000 0.996 8 K CA -0.762 55.398 56.287 -0.213 0.000 0.876 8 K CB 0.707 33.134 32.500 -0.121 0.000 1.496 8 K HN -0.054 nan 8.250 nan 0.000 0.415 9 I N 2.492 122.836 120.570 -0.377 0.000 2.395 9 I HA 0.091 4.261 4.170 -0.000 0.000 0.289 9 I C 0.966 176.809 176.117 -0.457 0.000 1.023 9 I CA -0.620 60.326 61.300 -0.591 0.000 1.350 9 I CB 0.908 38.287 38.000 -1.036 0.000 1.409 9 I HN 0.544 nan 8.210 nan 0.000 0.507 10 L N 4.497 125.474 121.223 -0.409 0.000 2.249 10 L HA 0.211 4.551 4.340 -0.000 0.000 0.207 10 L C 0.165 176.971 176.870 -0.107 0.000 1.090 10 L CA 0.886 55.598 54.840 -0.214 0.000 0.802 10 L CB -0.049 41.871 42.059 -0.233 0.000 0.947 10 L HN 0.638 nan 8.230 nan 0.000 0.453 11 D N -1.700 118.538 120.400 -0.271 0.000 2.764 11 D HA 0.432 5.072 4.640 -0.000 0.000 0.293 11 D C -1.242 175.049 176.300 -0.015 0.000 1.287 11 D CA -0.398 53.618 54.000 0.026 0.000 0.768 11 D CB 1.589 42.451 40.800 0.102 0.000 1.288 11 D HN -0.114 nan 8.370 nan 0.000 0.426 12 M N -0.746 119.060 119.600 0.342 0.000 2.631 12 M HA 0.739 5.219 4.480 -0.000 0.000 0.288 12 M C -1.780 174.757 176.300 0.396 0.000 1.260 12 M CA -0.656 54.887 55.300 0.404 0.000 0.842 12 M CB 3.537 36.401 32.600 0.440 0.000 1.743 12 M HN 0.297 nan 8.290 nan 0.000 0.461 13 K N -0.262 120.275 120.400 0.229 0.000 2.555 13 K HA 0.751 5.070 4.320 -0.000 0.000 0.279 13 K C -1.476 175.079 176.600 -0.074 0.000 0.986 13 K CA -0.650 55.643 56.287 0.010 0.000 0.880 13 K CB 2.066 34.443 32.500 -0.204 0.000 1.474 13 K HN 0.859 nan 8.250 nan 0.000 0.433 14 T N -1.800 112.703 114.554 -0.085 0.000 2.918 14 T HA 0.460 4.810 4.350 -0.000 0.000 0.286 14 T C -0.767 173.858 174.700 -0.124 0.000 1.026 14 T CA -0.727 61.313 62.100 -0.100 0.000 1.031 14 T CB 1.560 70.388 68.868 -0.067 0.000 1.046 14 T HN 0.679 nan 8.240 nan 0.000 0.479 15 E N 0.447 120.572 120.200 -0.125 0.000 2.325 15 E HA 0.500 4.850 4.350 -0.000 0.000 0.248 15 E C 0.597 177.144 176.600 -0.088 0.000 0.912 15 E CA -0.335 55.992 56.400 -0.122 0.000 0.782 15 E CB 0.357 29.963 29.700 -0.156 0.000 1.264 15 E HN 1.219 nan 8.360 nan 0.000 0.417 16 G N 2.686 111.444 108.800 -0.070 0.000 2.221 16 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.265 16 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.265 16 G C 0.916 175.787 174.900 -0.049 0.000 1.041 16 G CA 0.430 45.497 45.100 -0.054 0.000 0.807 16 G HN 1.316 nan 8.290 nan 0.000 0.502 17 G N -1.390 107.379 108.800 -0.052 0.000 2.234 17 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.260 17 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.260 17 G C 0.556 175.424 174.900 -0.054 0.000 0.987 17 G CA 1.006 46.079 45.100 -0.045 0.000 0.625 17 G HN 1.083 nan 8.290 nan 0.000 0.532 18 K N 0.947 121.307 120.400 -0.066 0.000 2.322 18 K HA 0.488 4.808 4.320 -0.000 0.000 0.283 18 K C 0.330 176.865 176.600 -0.109 0.000 1.042 18 K CA -0.406 55.834 56.287 -0.080 0.000 0.958 18 K CB 2.266 34.718 32.500 -0.080 0.000 0.984 18 K HN 0.116 nan 8.250 nan 0.000 0.473 19 V N 5.097 124.931 119.914 -0.134 0.000 2.461 19 V HA 0.186 4.306 4.120 -0.000 0.000 0.275 19 V C 0.118 176.056 176.094 -0.260 0.000 1.047 19 V CA -0.550 61.623 62.300 -0.213 0.000 0.955 19 V CB 0.456 32.122 31.823 -0.263 0.000 0.988 19 V HN 0.495 nan 8.190 nan 0.000 0.471 20 L N 5.523 126.620 121.223 -0.211 0.000 2.354 20 L HA 0.596 4.936 4.340 -0.000 0.000 0.269 20 L C -1.015 175.876 176.870 0.035 0.000 1.005 20 L CA -0.435 54.370 54.840 -0.059 0.000 0.819 20 L CB 1.794 43.895 42.059 0.070 0.000 1.311 20 L HN 0.429 nan 8.230 nan 0.000 0.423 21 Y N 1.180 121.598 120.300 0.197 0.000 2.377 21 Y HA 0.435 4.985 4.550 -0.000 0.000 0.339 21 Y C 0.039 175.786 175.900 -0.256 0.000 1.011 21 Y CA -0.989 57.083 58.100 -0.047 0.000 1.093 21 Y CB 1.765 40.107 38.460 -0.196 0.000 1.201 21 Y HN 0.390 nan 8.280 nan 0.000 0.455 22 K N 3.000 123.044 120.400 -0.593 0.000 2.227 22 K HA 0.597 4.917 4.320 -0.000 0.000 0.280 22 K C -1.474 174.740 176.600 -0.644 0.000 1.041 22 K CA -0.339 55.268 56.287 -1.133 0.000 0.905 22 K CB 0.650 32.104 32.500 -1.744 0.000 1.068 22 K HN 0.526 nan 8.250 nan 0.000 0.470 23 V N 4.475 124.071 119.914 -0.530 0.000 2.459 23 V HA 0.321 4.441 4.120 -0.000 0.000 0.295 23 V C -0.305 175.460 176.094 -0.547 0.000 1.029 23 V CA -0.901 61.053 62.300 -0.577 0.000 0.874 23 V CB 1.443 32.827 31.823 -0.732 0.000 0.985 23 V HN 0.711 nan 8.190 nan 0.000 0.438 24 R N 3.849 124.057 120.500 -0.486 0.000 2.229 24 R HA 0.344 4.684 4.340 -0.000 0.000 0.328 24 R C -1.438 174.660 176.300 -0.335 0.000 1.009 24 R CA -0.413 55.517 56.100 -0.283 0.000 0.864 24 R CB 0.413 30.616 30.300 -0.162 0.000 1.085 24 R HN 0.591 nan 8.270 nan 0.000 0.453 25 W N 4.588 125.886 121.300 -0.003 0.000 2.351 25 W HA 0.382 5.042 4.660 0.000 0.000 0.311 25 W C 0.368 177.012 176.519 0.209 0.000 1.168 25 W CA -0.646 56.745 57.345 0.076 0.000 1.200 25 W CB 0.810 30.262 29.460 -0.015 0.000 1.221 25 W HN 0.301 nan 8.180 nan 0.000 0.519 26 K N 1.801 122.423 120.400 0.370 0.000 2.511 26 K HA 0.138 4.458 4.320 -0.000 0.000 0.280 26 K C 1.097 177.857 176.600 0.268 0.000 1.008 26 K CA 1.612 58.048 56.287 0.249 0.000 1.050 26 K CB 0.161 32.770 32.500 0.181 0.000 0.889 26 K HN 0.889 nan 8.250 nan 0.000 0.484 27 G N 2.322 111.171 108.800 0.081 0.000 2.268 27 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.240 27 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.240 27 G C -0.376 174.364 174.900 -0.267 0.000 1.010 27 G CA -0.048 44.966 45.100 -0.143 0.000 0.618 27 G HN 0.565 nan 8.290 nan 0.000 0.516 28 Y N 1.107 121.472 120.300 0.108 0.000 2.596 28 Y HA 0.659 5.208 4.550 -0.001 0.000 0.326 28 Y C 1.171 177.112 175.900 0.069 0.000 1.167 28 Y CA 0.033 58.191 58.100 0.097 0.000 1.246 28 Y CB 1.530 40.072 38.460 0.138 0.000 1.347 28 Y HN 0.317 nan 8.280 nan 0.000 0.515 29 T N -3.431 111.263 114.554 0.234 0.000 2.870 29 T HA 0.233 4.583 4.350 -0.000 0.000 0.277 29 T C 1.085 175.852 174.700 0.112 0.000 1.000 29 T CA -0.131 62.044 62.100 0.125 0.000 0.982 29 T CB 0.932 69.851 68.868 0.085 0.000 1.249 29 T HN 0.650 nan 8.240 nan 0.000 0.589 30 S N -0.005 115.732 115.700 0.061 0.000 2.419 30 S HA -0.161 4.309 4.470 -0.000 0.000 0.235 30 S C 1.297 175.921 174.600 0.040 0.000 1.019 30 S CA 1.321 59.541 58.200 0.033 0.000 0.982 30 S CB -0.962 62.248 63.200 0.016 0.000 0.789 30 S HN 0.718 nan 8.310 nan 0.000 0.490 31 D N 2.318 122.750 120.400 0.054 0.000 2.190 31 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 31 D C 1.079 177.403 176.300 0.041 0.000 0.992 31 D CA 1.334 55.363 54.000 0.048 0.000 0.854 31 D CB -0.354 40.480 40.800 0.056 0.000 0.936 31 D HN 0.598 nan 8.370 nan 0.000 0.462 32 D N 0.620 121.055 120.400 0.059 0.000 2.369 32 D HA 0.001 4.640 4.640 -0.000 0.000 0.211 32 D C -0.135 176.199 176.300 0.056 0.000 1.077 32 D CA -0.118 53.889 54.000 0.012 0.000 0.842 32 D CB 0.399 41.181 40.800 -0.029 0.000 0.947 32 D HN 0.142 nan 8.370 nan 0.000 0.509 33 D N 1.920 122.354 120.400 0.056 0.000 2.423 33 D HA 0.061 4.701 4.640 -0.000 0.000 0.238 33 D C 0.968 177.278 176.300 0.017 0.000 1.142 33 D CA 0.756 54.769 54.000 0.022 0.000 0.884 33 D CB 1.026 41.762 40.800 -0.107 0.000 1.199 33 D HN 0.075 nan 8.370 nan 0.000 0.438 34 T N -2.149 112.424 114.554 0.031 0.000 2.906 34 T HA 0.543 4.893 4.350 -0.000 0.000 0.295 34 T C -1.000 173.658 174.700 -0.069 0.000 1.075 34 T CA -1.015 61.126 62.100 0.068 0.000 1.005 34 T CB 0.908 69.919 68.868 0.238 0.000 1.136 34 T HN 0.317 nan 8.240 nan 0.000 0.498 35 W N 1.335 122.674 121.300 0.066 0.000 2.335 35 W HA 0.545 5.205 4.660 -0.000 0.000 0.307 35 W C 0.150 176.701 176.519 0.053 0.000 1.117 35 W CA -0.376 56.990 57.345 0.034 0.000 1.228 35 W CB 1.224 30.687 29.460 0.005 0.000 1.240 35 W HN 0.529 nan 8.180 nan 0.000 0.468 36 E N 5.042 125.409 120.200 0.280 0.000 2.222 36 E HA 0.320 4.670 4.350 -0.000 0.000 0.267 36 E C -2.358 174.293 176.600 0.084 0.000 0.884 36 E CA -2.189 54.334 56.400 0.204 0.000 0.764 36 E CB 1.552 31.408 29.700 0.259 0.000 1.169 36 E HN 0.040 nan 8.360 nan 0.000 0.413 37 P HA -0.061 nan 4.420 nan 0.000 0.267 37 P C 0.717 177.941 177.300 -0.127 0.000 1.200 37 P CA 0.292 63.284 63.100 -0.181 0.000 0.772 37 P CB 0.971 32.477 31.700 -0.324 0.000 0.855 38 E N 2.875 123.006 120.200 -0.115 0.000 2.130 38 E HA -0.229 4.120 4.350 -0.000 0.000 0.196 38 E C 1.587 178.242 176.600 0.091 0.000 0.998 38 E CA 1.523 57.910 56.400 -0.022 0.000 0.806 38 E CB -0.635 28.988 29.700 -0.129 0.000 0.738 38 E HN 0.516 nan 8.360 nan 0.000 0.459 39 I N -1.259 119.319 120.570 0.013 0.000 2.315 39 I HA -0.265 3.905 4.170 -0.000 0.000 0.251 39 I C 2.070 178.291 176.117 0.174 0.000 1.125 39 I CA 1.831 63.173 61.300 0.070 0.000 1.392 39 I CB -0.796 37.232 38.000 0.047 0.000 1.065 39 I HN 0.116 nan 8.210 nan 0.000 0.424 40 H N 0.506 119.636 119.070 0.100 0.000 2.457 40 H HA 0.048 4.604 4.556 -0.000 0.000 0.294 40 H C 1.405 176.791 175.328 0.096 0.000 1.064 40 H CA 0.770 56.880 56.048 0.103 0.000 1.330 40 H CB 0.189 30.026 29.762 0.124 0.000 1.395 40 H HN 0.302 nan 8.280 nan 0.000 0.541 41 L N 0.667 122.028 121.223 0.230 0.000 2.693 41 L HA 0.006 4.345 4.340 -0.000 0.000 0.235 41 L C 2.078 179.008 176.870 0.101 0.000 1.127 41 L CA 0.242 55.156 54.840 0.124 0.000 0.914 41 L CB 0.185 42.279 42.059 0.059 0.000 1.193 41 L HN 0.325 nan 8.230 nan 0.000 0.502 42 E N -0.739 119.538 120.200 0.129 0.000 2.209 42 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 42 E C 0.621 177.263 176.600 0.070 0.000 0.993 42 E CA 1.618 58.080 56.400 0.104 0.000 0.819 42 E CB -0.111 29.647 29.700 0.097 0.000 0.745 42 E HN 0.327 nan 8.360 nan 0.000 0.477 43 D N -0.223 120.215 120.400 0.063 0.000 2.349 43 D HA 0.094 4.734 4.640 -0.000 0.000 0.214 43 D C -0.657 175.660 176.300 0.028 0.000 1.063 43 D CA -0.008 54.019 54.000 0.045 0.000 0.847 43 D CB 0.240 41.069 40.800 0.048 0.000 0.933 43 D HN 0.183 nan 8.370 nan 0.000 0.513 44 C N 1.158 120.466 119.300 0.014 0.000 2.138 44 C HA 0.440 4.900 4.460 -0.000 0.000 0.398 44 C C 1.770 176.747 174.990 -0.021 0.000 1.029 44 C CA -0.725 58.286 59.018 -0.012 0.000 1.426 44 C CB -0.586 27.128 27.740 -0.043 0.000 1.652 44 C HN 0.323 nan 8.230 nan 0.000 0.486 45 K N 1.034 121.431 120.400 -0.005 0.000 2.026 45 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 45 K C 1.774 178.369 176.600 -0.010 0.000 1.048 45 K CA 1.519 57.806 56.287 -0.001 0.000 0.929 45 K CB -0.280 32.224 32.500 0.007 0.000 0.713 45 K HN 0.592 nan 8.250 nan 0.000 0.439 46 E N 0.492 120.684 120.200 -0.014 0.000 2.106 46 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 46 E C 2.152 178.735 176.600 -0.028 0.000 0.984 46 E CA 1.171 57.561 56.400 -0.016 0.000 0.806 46 E CB -0.542 29.150 29.700 -0.014 0.000 0.750 46 E HN 0.316 nan 8.360 nan 0.000 0.458 47 V N 1.333 121.216 119.914 -0.051 0.000 2.295 47 V HA -0.238 3.882 4.120 -0.000 0.000 0.246 47 V C 2.510 178.554 176.094 -0.084 0.000 1.049 47 V CA 1.348 63.595 62.300 -0.089 0.000 1.024 47 V CB -0.535 31.202 31.823 -0.143 0.000 0.648 47 V HN 0.187 nan 8.190 nan 0.000 0.447 48 L N -0.910 120.264 121.223 -0.081 0.000 1.989 48 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 48 L C 2.486 179.373 176.870 0.027 0.000 1.071 48 L CA 1.315 56.128 54.840 -0.045 0.000 0.749 48 L CB -0.711 41.334 42.059 -0.022 0.000 0.890 48 L HN 0.318 nan 8.230 nan 0.000 0.431 49 L N -0.105 121.123 121.223 0.009 0.000 2.013 49 L HA -0.245 4.094 4.340 -0.000 0.000 0.212 49 L C 2.626 179.501 176.870 0.007 0.000 1.073 49 L CA 1.861 56.706 54.840 0.007 0.000 0.753 49 L CB -0.799 41.260 42.059 -0.001 0.000 0.890 49 L HN 0.231 nan 8.230 nan 0.000 0.432 50 E N -1.058 119.150 120.200 0.014 0.000 2.085 50 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 50 E C 2.197 178.833 176.600 0.061 0.000 0.994 50 E CA 1.617 58.030 56.400 0.021 0.000 0.801 50 E CB -0.526 29.181 29.700 0.011 0.000 0.743 50 E HN 0.618 nan 8.360 nan 0.000 0.453 51 F N 1.462 121.355 119.950 -0.096 0.000 2.146 51 F HA -0.133 4.394 4.527 0.000 0.000 0.298 51 F C 2.480 178.254 175.800 -0.043 0.000 1.096 51 F CA 1.089 59.035 58.000 -0.090 0.000 1.275 51 F CB 0.164 39.070 39.000 -0.157 0.000 1.008 51 F HN -0.109 nan 8.300 nan 0.000 0.480 52 R N 0.577 120.988 120.500 -0.149 0.000 2.091 52 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 52 R C 2.143 178.329 176.300 -0.190 0.000 1.136 52 R CA 1.819 57.793 56.100 -0.210 0.000 0.959 52 R CB -0.387 29.868 30.300 -0.074 0.000 0.856 52 R HN 0.300 nan 8.270 nan 0.000 0.437 53 K N 0.711 121.044 120.400 -0.112 0.000 2.103 53 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 53 K C 2.111 178.648 176.600 -0.105 0.000 1.048 53 K CA 1.361 57.597 56.287 -0.085 0.000 0.930 53 K CB -0.102 32.371 32.500 -0.045 0.000 0.716 53 K HN 0.110 nan 8.250 nan 0.000 0.444 54 K N 1.518 121.840 120.400 -0.129 0.000 2.002 54 K HA -0.162 4.157 4.320 -0.000 0.000 0.209 54 K C 2.056 178.549 176.600 -0.178 0.000 1.048 54 K CA 1.416 57.633 56.287 -0.117 0.000 0.930 54 K CB -0.150 32.321 32.500 -0.049 0.000 0.714 54 K HN 0.029 nan 8.250 nan 0.000 0.438 55 I N 1.303 121.668 120.570 -0.343 0.000 2.091 55 I HA -0.335 3.835 4.170 -0.000 0.000 0.239 55 I C 2.597 178.618 176.117 -0.159 0.000 1.061 55 I CA 1.510 62.634 61.300 -0.294 0.000 1.317 55 I CB -0.547 37.200 38.000 -0.421 0.000 1.031 55 I HN 0.365 nan 8.210 nan 0.000 0.401 56 A N 0.395 123.130 122.820 -0.143 0.000 1.917 56 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 56 A C 2.266 179.812 177.584 -0.064 0.000 1.182 56 A CA 2.313 54.298 52.037 -0.087 0.000 0.633 56 A CB -0.774 18.181 19.000 -0.074 0.000 0.819 56 A HN 0.436 nan 8.150 nan 0.000 0.448 57 E N 0.364 120.525 120.200 -0.065 0.000 2.047 57 E HA -0.068 4.281 4.350 -0.000 0.000 0.191 57 E C 1.039 177.616 176.600 -0.038 0.000 0.987 57 E CA 0.653 57.026 56.400 -0.044 0.000 0.799 57 E CB -0.626 29.051 29.700 -0.038 0.000 0.752 57 E HN 0.739 nan 8.360 nan 0.000 0.449 58 N N 0.000 118.672 118.700 -0.047 0.000 0.000 58 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 58 N CA 0.000 53.030 53.050 -0.033 0.000 0.000 58 N CB 0.000 38.468 38.487 -0.032 0.000 0.000 58 N HN 0.000 nan 8.380 nan 0.000 0.000