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_A DATA FIRST_RESID 0 DATA SEQUENCE GEDVFEVEKI LDMKTEGGKV LYKVRWKGYT SDDDTWEPEI HLEDCKEVLL DATA SEQUENCE EFRKKIAENK A 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 3.959 3.960 -0.002 0.000 0.244 0 G C 0.000 174.866 174.900 -0.056 0.000 0.946 0 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 1 E N 0.578 120.754 120.200 -0.041 0.000 2.340 1 E HA 0.096 4.445 4.350 -0.002 0.000 0.194 1 E C 0.479 177.069 176.600 -0.015 0.000 0.996 1 E CA 0.999 57.386 56.400 -0.022 0.000 0.869 1 E CB 0.394 30.088 29.700 -0.009 0.000 0.835 1 E HN 0.454 nan 8.360 nan 0.000 0.493 2 D N -0.572 119.808 120.400 -0.034 0.000 2.804 2 D HA 0.025 4.664 4.640 -0.002 0.000 0.308 2 D C 0.968 177.224 176.300 -0.073 0.000 1.371 2 D CA -0.172 53.820 54.000 -0.014 0.000 0.823 2 D CB 0.109 40.908 40.800 -0.001 0.000 1.126 2 D HN -0.113 nan 8.370 nan 0.000 0.467 3 V N -0.406 119.396 119.914 -0.186 0.000 2.407 3 V HA -0.044 4.074 4.120 -0.002 0.000 0.248 3 V C 0.222 175.978 176.094 -0.563 0.000 1.055 3 V CA 1.321 63.349 62.300 -0.454 0.000 1.049 3 V CB -0.610 30.812 31.823 -0.668 0.000 0.662 3 V HN 0.165 nan 8.190 nan 0.000 0.455 4 F N -0.951 119.017 119.950 0.030 0.000 2.551 4 F HA 0.627 5.153 4.527 -0.002 0.000 0.316 4 F C -0.075 175.883 175.800 0.264 0.000 1.089 4 F CA -1.568 56.490 58.000 0.096 0.000 0.915 4 F CB 1.623 40.492 39.000 -0.217 0.000 1.186 4 F HN -0.126 nan 8.300 nan 0.000 0.456 5 E N 1.633 122.190 120.200 0.594 0.000 2.234 5 E HA 0.562 4.911 4.350 -0.002 0.000 0.266 5 E C -1.635 175.203 176.600 0.397 0.000 0.877 5 E CA -0.748 55.904 56.400 0.420 0.000 0.758 5 E CB 2.150 31.985 29.700 0.226 0.000 1.170 5 E HN 0.430 nan 8.360 nan 0.000 0.415 6 V N 4.491 124.457 119.914 0.086 0.000 2.479 6 V HA -0.040 4.079 4.120 -0.002 0.000 0.281 6 V C 1.297 177.306 176.094 -0.142 0.000 1.031 6 V CA 0.398 62.510 62.300 -0.312 0.000 1.038 6 V CB 0.916 32.501 31.823 -0.396 0.000 0.981 6 V HN 0.853 nan 8.190 nan 0.000 0.478 7 E N 5.091 125.203 120.200 -0.147 0.000 2.051 7 E HA -0.028 4.320 4.350 -0.002 0.000 0.189 7 E C 0.590 177.111 176.600 -0.132 0.000 0.979 7 E CA 1.271 57.619 56.400 -0.087 0.000 0.803 7 E CB 0.243 29.916 29.700 -0.046 0.000 0.761 7 E HN 0.804 nan 8.360 nan 0.000 0.451 8 K N -1.188 119.086 120.400 -0.211 0.000 2.625 8 K HA 0.266 4.585 4.320 -0.002 0.000 0.284 8 K C -1.215 175.193 176.600 -0.320 0.000 0.984 8 K CA -0.712 55.449 56.287 -0.210 0.000 0.865 8 K CB 0.249 32.673 32.500 -0.126 0.000 1.468 8 K HN -0.024 nan 8.250 nan 0.000 0.407 9 I N 2.887 123.238 120.570 -0.364 0.000 2.396 9 I HA 0.052 4.221 4.170 -0.002 0.000 0.289 9 I C 1.064 176.902 176.117 -0.465 0.000 1.056 9 I CA -0.499 60.459 61.300 -0.570 0.000 1.365 9 I CB 0.656 38.072 38.000 -0.972 0.000 1.407 9 I HN 0.538 nan 8.210 nan 0.000 0.509 10 L N 4.742 125.715 121.223 -0.416 0.000 2.249 10 L HA 0.208 4.547 4.340 -0.002 0.000 0.207 10 L C 0.162 176.957 176.870 -0.126 0.000 1.090 10 L CA 0.885 55.587 54.840 -0.229 0.000 0.802 10 L CB -0.096 41.814 42.059 -0.248 0.000 0.947 10 L HN 0.630 nan 8.230 nan 0.000 0.453 11 D N -1.688 118.533 120.400 -0.297 0.000 2.755 11 D HA 0.409 5.048 4.640 -0.002 0.000 0.277 11 D C -1.188 175.101 176.300 -0.019 0.000 1.261 11 D CA -0.393 53.618 54.000 0.018 0.000 0.759 11 D CB 1.479 42.340 40.800 0.101 0.000 1.279 11 D HN -0.116 nan 8.370 nan 0.000 0.420 12 M N -0.787 119.025 119.600 0.353 0.000 2.691 12 M HA 0.755 5.234 4.480 -0.002 0.000 0.293 12 M C -1.445 175.092 176.300 0.395 0.000 1.259 12 M CA -0.681 54.856 55.300 0.396 0.000 0.827 12 M CB 3.521 36.367 32.600 0.409 0.000 1.753 12 M HN 0.302 nan 8.290 nan 0.000 0.465 13 K N -0.187 120.337 120.400 0.207 0.000 2.579 13 K HA 0.666 4.984 4.320 -0.002 0.000 0.284 13 K C -1.546 175.003 176.600 -0.085 0.000 0.990 13 K CA -0.588 55.703 56.287 0.007 0.000 0.880 13 K CB 2.097 34.477 32.500 -0.200 0.000 1.488 13 K HN 0.895 nan 8.250 nan 0.000 0.425 14 T N -1.425 113.076 114.554 -0.088 0.000 2.925 14 T HA 0.487 4.836 4.350 -0.002 0.000 0.285 14 T C -0.686 173.938 174.700 -0.128 0.000 1.021 14 T CA -0.720 61.318 62.100 -0.104 0.000 1.042 14 T CB 1.473 70.301 68.868 -0.067 0.000 1.037 14 T HN 0.615 nan 8.240 nan 0.000 0.481 15 E N 0.400 120.524 120.200 -0.126 0.000 2.283 15 E HA 0.480 4.829 4.350 -0.002 0.000 0.258 15 E C 0.293 176.839 176.600 -0.090 0.000 0.893 15 E CA -0.865 55.460 56.400 -0.124 0.000 0.798 15 E CB 1.125 30.729 29.700 -0.160 0.000 1.242 15 E HN 1.215 nan 8.360 nan 0.000 0.414 16 G N 2.427 111.184 108.800 -0.072 0.000 2.393 16 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.299 16 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.299 16 G C 0.949 175.819 174.900 -0.050 0.000 0.990 16 G CA 0.820 45.887 45.100 -0.054 0.000 1.118 16 G HN 1.127 nan 8.290 nan 0.000 0.513 17 G N -1.059 107.711 108.800 -0.051 0.000 2.284 17 G HA2 -0.343 3.616 3.960 -0.002 0.000 0.261 17 G HA3 -0.343 3.616 3.960 -0.002 0.000 0.261 17 G C 0.554 175.424 174.900 -0.051 0.000 0.997 17 G CA 1.421 46.495 45.100 -0.043 0.000 0.621 17 G HN 1.163 nan 8.290 nan 0.000 0.534 18 K N 0.736 121.098 120.400 -0.064 0.000 2.234 18 K HA 0.548 4.866 4.320 -0.002 0.000 0.282 18 K C 0.503 177.040 176.600 -0.104 0.000 1.039 18 K CA -0.588 55.656 56.287 -0.073 0.000 0.928 18 K CB 1.226 33.684 32.500 -0.071 0.000 1.039 18 K HN 0.042 nan 8.250 nan 0.000 0.470 19 V N 5.879 125.719 119.914 -0.123 0.000 2.508 19 V HA 0.164 4.283 4.120 -0.002 0.000 0.281 19 V C -0.094 175.843 176.094 -0.263 0.000 1.041 19 V CA -0.414 61.761 62.300 -0.208 0.000 1.016 19 V CB 0.541 32.213 31.823 -0.251 0.000 0.984 19 V HN 0.580 nan 8.190 nan 0.000 0.478 20 L N 5.248 126.321 121.223 -0.250 0.000 2.333 20 L HA 0.613 4.951 4.340 -0.002 0.000 0.269 20 L C -0.944 175.868 176.870 -0.096 0.000 1.010 20 L CA -0.360 54.405 54.840 -0.124 0.000 0.818 20 L CB 1.805 43.873 42.059 0.014 0.000 1.306 20 L HN 0.461 nan 8.230 nan 0.000 0.430 21 Y N 0.819 121.251 120.300 0.219 0.000 2.409 21 Y HA 0.441 4.991 4.550 -0.002 0.000 0.343 21 Y C -0.018 175.744 175.900 -0.229 0.000 0.973 21 Y CA -0.938 57.153 58.100 -0.015 0.000 1.064 21 Y CB 1.730 40.083 38.460 -0.178 0.000 1.207 21 Y HN 0.366 nan 8.280 nan 0.000 0.452 22 K N 2.916 122.968 120.400 -0.580 0.000 2.276 22 K HA 0.590 4.908 4.320 -0.002 0.000 0.285 22 K C -1.390 174.846 176.600 -0.607 0.000 1.062 22 K CA -0.308 55.349 56.287 -1.051 0.000 0.918 22 K CB 0.601 32.130 32.500 -1.619 0.000 1.055 22 K HN 0.530 nan 8.250 nan 0.000 0.477 23 V N 4.332 123.937 119.914 -0.515 0.000 2.513 23 V HA 0.333 4.452 4.120 -0.002 0.000 0.299 23 V C -0.332 175.423 176.094 -0.566 0.000 1.035 23 V CA -0.953 61.002 62.300 -0.576 0.000 0.889 23 V CB 1.512 32.889 31.823 -0.743 0.000 0.988 23 V HN 0.688 nan 8.190 nan 0.000 0.440 24 R N 3.565 123.768 120.500 -0.496 0.000 2.229 24 R HA 0.334 4.673 4.340 -0.002 0.000 0.328 24 R C -1.442 174.627 176.300 -0.384 0.000 1.009 24 R CA -0.509 55.409 56.100 -0.304 0.000 0.864 24 R CB 0.356 30.548 30.300 -0.181 0.000 1.085 24 R HN 0.602 nan 8.270 nan 0.000 0.453 25 W N 4.834 126.139 121.300 0.009 0.000 2.322 25 W HA 0.337 4.996 4.660 -0.002 0.000 0.307 25 W C 0.460 177.099 176.519 0.200 0.000 1.220 25 W CA -0.612 56.794 57.345 0.102 0.000 1.210 25 W CB 0.724 30.220 29.460 0.060 0.000 1.223 25 W HN 0.368 nan 8.180 nan 0.000 0.511 26 K N 2.034 122.648 120.400 0.357 0.000 2.451 26 K HA 0.274 4.592 4.320 -0.002 0.000 0.280 26 K C 1.181 177.888 176.600 0.179 0.000 1.020 26 K CA 1.324 57.733 56.287 0.202 0.000 1.008 26 K CB 0.149 32.735 32.500 0.144 0.000 0.917 26 K HN 0.816 nan 8.250 nan 0.000 0.478 27 G N 2.494 111.293 108.800 -0.001 0.000 2.176 27 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.253 27 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.253 27 G C -0.685 173.906 174.900 -0.516 0.000 0.979 27 G CA 0.273 45.223 45.100 -0.250 0.000 0.641 27 G HN 0.558 nan 8.290 nan 0.000 0.530 28 Y N 0.314 120.684 120.300 0.115 0.000 2.630 28 Y HA 0.693 5.242 4.550 -0.002 0.000 0.337 28 Y C 1.117 177.058 175.900 0.069 0.000 1.051 28 Y CA -0.156 58.003 58.100 0.099 0.000 1.121 28 Y CB 1.334 39.870 38.460 0.128 0.000 1.299 28 Y HN 0.296 nan 8.280 nan 0.000 0.498 29 T N -2.858 111.828 114.554 0.220 0.000 2.849 29 T HA 0.190 4.539 4.350 -0.002 0.000 0.276 29 T C 1.244 176.008 174.700 0.107 0.000 0.971 29 T CA -0.033 62.137 62.100 0.116 0.000 0.949 29 T CB 0.944 69.862 68.868 0.084 0.000 1.093 29 T HN 0.701 nan 8.240 nan 0.000 0.545 30 S N -0.229 115.507 115.700 0.059 0.000 2.442 30 S HA -0.125 4.343 4.470 -0.002 0.000 0.236 30 S C 1.150 175.772 174.600 0.037 0.000 1.007 30 S CA 0.981 59.202 58.200 0.035 0.000 0.965 30 S CB -0.808 62.401 63.200 0.014 0.000 0.773 30 S HN 0.725 nan 8.310 nan 0.000 0.504 31 D N 1.981 122.410 120.400 0.048 0.000 2.310 31 D HA -0.044 4.594 4.640 -0.002 0.000 0.212 31 D C 0.888 177.211 176.300 0.038 0.000 0.965 31 D CA 0.874 54.898 54.000 0.040 0.000 0.879 31 D CB -0.319 40.505 40.800 0.040 0.000 0.921 31 D HN 0.526 nan 8.370 nan 0.000 0.510 32 D N 0.730 121.167 120.400 0.062 0.000 2.350 32 D HA -0.017 4.622 4.640 -0.002 0.000 0.213 32 D C 0.017 176.380 176.300 0.104 0.000 1.031 32 D CA 0.034 54.060 54.000 0.043 0.000 0.861 32 D CB 0.217 41.046 40.800 0.048 0.000 0.926 32 D HN 0.116 nan 8.370 nan 0.000 0.520 33 D N 1.592 122.043 120.400 0.085 0.000 2.506 33 D HA 0.026 4.664 4.640 -0.002 0.000 0.234 33 D C 0.930 177.251 176.300 0.035 0.000 1.143 33 D CA 0.804 54.826 54.000 0.036 0.000 0.871 33 D CB 0.791 41.535 40.800 -0.093 0.000 1.190 33 D HN 0.084 nan 8.370 nan 0.000 0.459 34 T N -1.747 112.833 114.554 0.043 0.000 2.906 34 T HA 0.532 4.881 4.350 -0.002 0.000 0.295 34 T C -0.886 173.783 174.700 -0.051 0.000 1.075 34 T CA -1.039 61.114 62.100 0.087 0.000 1.005 34 T CB 0.827 69.865 68.868 0.284 0.000 1.136 34 T HN 0.303 nan 8.240 nan 0.000 0.498 35 W N 1.493 122.830 121.300 0.062 0.000 2.338 35 W HA 0.523 5.182 4.660 -0.001 0.000 0.307 35 W C 0.388 176.940 176.519 0.055 0.000 1.167 35 W CA -0.372 56.993 57.345 0.033 0.000 1.208 35 W CB 0.981 30.442 29.460 0.003 0.000 1.228 35 W HN 0.533 nan 8.180 nan 0.000 0.499 36 E N 4.804 125.175 120.200 0.286 0.000 2.227 36 E HA 0.360 4.709 4.350 -0.002 0.000 0.268 36 E C -2.324 174.337 176.600 0.101 0.000 0.907 36 E CA -2.130 54.397 56.400 0.213 0.000 0.786 36 E CB 1.390 31.256 29.700 0.278 0.000 1.191 36 E HN 0.051 nan 8.360 nan 0.000 0.411 37 P HA -0.001 nan 4.420 nan 0.000 0.269 37 P C 0.613 177.872 177.300 -0.070 0.000 1.215 37 P CA 0.117 63.129 63.100 -0.147 0.000 0.780 37 P CB 1.193 32.716 31.700 -0.294 0.000 0.898 38 E N 1.743 121.909 120.200 -0.057 0.000 2.085 38 E HA -0.192 4.157 4.350 -0.002 0.000 0.194 38 E C 1.681 178.365 176.600 0.141 0.000 0.994 38 E CA 1.290 57.729 56.400 0.064 0.000 0.801 38 E CB -0.380 29.306 29.700 -0.024 0.000 0.743 38 E HN 0.533 nan 8.360 nan 0.000 0.453 39 I N -2.069 118.535 120.570 0.056 0.000 2.530 39 I HA -0.238 3.931 4.170 -0.002 0.000 0.257 39 I C 1.934 178.183 176.117 0.219 0.000 1.179 39 I CA 1.501 62.865 61.300 0.106 0.000 1.440 39 I CB -0.696 37.348 38.000 0.073 0.000 1.087 39 I HN 0.114 nan 8.210 nan 0.000 0.440 40 H N 0.793 119.929 119.070 0.110 0.000 2.423 40 H HA 0.038 4.593 4.556 -0.002 0.000 0.297 40 H C 1.685 177.072 175.328 0.099 0.000 1.075 40 H CA 1.050 57.165 56.048 0.113 0.000 1.342 40 H CB 0.249 30.093 29.762 0.136 0.000 1.395 40 H HN 0.334 nan 8.280 nan 0.000 0.530 41 L N 0.444 121.809 121.223 0.238 0.000 2.664 41 L HA -0.007 4.332 4.340 -0.002 0.000 0.233 41 L C 2.242 179.161 176.870 0.082 0.000 1.113 41 L CA 0.149 55.054 54.840 0.107 0.000 0.896 41 L CB 0.213 42.275 42.059 0.004 0.000 1.163 41 L HN 0.308 nan 8.230 nan 0.000 0.497 42 E N -0.408 119.873 120.200 0.135 0.000 2.209 42 E HA -0.251 4.098 4.350 -0.002 0.000 0.196 42 E C 0.428 177.070 176.600 0.069 0.000 0.993 42 E CA 1.602 58.071 56.400 0.114 0.000 0.819 42 E CB -0.117 29.653 29.700 0.116 0.000 0.745 42 E HN 0.389 nan 8.360 nan 0.000 0.477 43 D N 0.049 120.485 120.400 0.060 0.000 2.369 43 D HA 0.095 4.734 4.640 -0.002 0.000 0.211 43 D C -0.424 175.889 176.300 0.023 0.000 1.077 43 D CA -0.016 54.009 54.000 0.041 0.000 0.842 43 D CB 0.174 41.001 40.800 0.045 0.000 0.947 43 D HN 0.158 nan 8.370 nan 0.000 0.509 44 C N 2.155 121.459 119.300 0.008 0.000 2.262 44 C HA 0.200 4.658 4.460 -0.002 0.000 0.413 44 C C 1.939 176.914 174.990 -0.026 0.000 1.019 44 C CA -0.850 58.158 59.018 -0.016 0.000 1.320 44 C CB -0.893 26.819 27.740 -0.047 0.000 1.657 44 C HN 0.187 nan 8.230 nan 0.000 0.510 45 K N 1.159 121.554 120.400 -0.008 0.000 2.032 45 K HA -0.160 4.158 4.320 -0.002 0.000 0.209 45 K C 1.843 178.436 176.600 -0.012 0.000 1.048 45 K CA 1.566 57.850 56.287 -0.005 0.000 0.927 45 K CB 0.153 32.655 32.500 0.004 0.000 0.712 45 K HN 0.697 nan 8.250 nan 0.000 0.441 46 E N 0.305 120.496 120.200 -0.015 0.000 2.072 46 E HA -0.135 4.214 4.350 -0.002 0.000 0.191 46 E C 2.096 178.679 176.600 -0.029 0.000 0.985 46 E CA 0.949 57.338 56.400 -0.017 0.000 0.801 46 E CB 0.027 29.718 29.700 -0.014 0.000 0.750 46 E HN 0.037 nan 8.360 nan 0.000 0.452 47 V N 1.716 121.600 119.914 -0.051 0.000 2.343 47 V HA -0.255 3.864 4.120 -0.002 0.000 0.247 47 V C 2.335 178.383 176.094 -0.076 0.000 1.051 47 V CA 1.460 63.709 62.300 -0.085 0.000 1.036 47 V CB -0.404 31.334 31.823 -0.140 0.000 0.654 47 V HN 0.234 nan 8.190 nan 0.000 0.451 48 L N -1.006 120.175 121.223 -0.071 0.000 2.056 48 L HA -0.169 4.169 4.340 -0.002 0.000 0.207 48 L C 2.430 179.317 176.870 0.028 0.000 1.078 48 L CA 1.064 55.885 54.840 -0.031 0.000 0.749 48 L CB -0.628 41.415 42.059 -0.027 0.000 0.901 48 L HN 0.321 nan 8.230 nan 0.000 0.433 49 L N 0.411 121.639 121.223 0.008 0.000 2.012 49 L HA -0.245 4.093 4.340 -0.002 0.000 0.210 49 L C 2.470 179.345 176.870 0.009 0.000 1.073 49 L CA 1.968 56.812 54.840 0.006 0.000 0.748 49 L CB -0.621 41.437 42.059 -0.001 0.000 0.891 49 L HN 0.246 nan 8.230 nan 0.000 0.431 50 E N -1.205 119.005 120.200 0.016 0.000 2.077 50 E HA -0.287 4.061 4.350 -0.002 0.000 0.193 50 E C 2.059 178.700 176.600 0.070 0.000 0.989 50 E CA 1.448 57.863 56.400 0.025 0.000 0.800 50 E CB -0.504 29.204 29.700 0.013 0.000 0.746 50 E HN 0.470 nan 8.360 nan 0.000 0.452 51 F N 0.790 120.689 119.950 -0.084 0.000 2.186 51 F HA 0.042 4.567 4.527 -0.003 0.000 0.299 51 F C 2.240 178.018 175.800 -0.037 0.000 1.090 51 F CA 1.332 59.287 58.000 -0.075 0.000 1.307 51 F CB -0.167 38.758 39.000 -0.125 0.000 1.019 51 F HN -0.085 nan 8.300 nan 0.000 0.489 52 R N 0.342 120.777 120.500 -0.108 0.000 2.096 52 R HA -0.124 4.214 4.340 -0.002 0.000 0.235 52 R C 2.256 178.459 176.300 -0.162 0.000 1.127 52 R CA 1.533 57.526 56.100 -0.178 0.000 0.968 52 R CB -0.105 30.158 30.300 -0.061 0.000 0.861 52 R HN 0.227 nan 8.270 nan 0.000 0.440 53 K N 0.183 120.526 120.400 -0.094 0.000 2.057 53 K HA -0.192 4.126 4.320 -0.002 0.000 0.207 53 K C 2.011 178.556 176.600 -0.093 0.000 1.049 53 K CA 1.483 57.727 56.287 -0.072 0.000 0.931 53 K CB -0.094 32.384 32.500 -0.037 0.000 0.714 53 K HN 0.087 nan 8.250 nan 0.000 0.440 54 K N 1.089 121.425 120.400 -0.107 0.000 2.147 54 K HA -0.148 4.171 4.320 -0.002 0.000 0.205 54 K C 1.925 178.421 176.600 -0.174 0.000 1.049 54 K CA 1.028 57.254 56.287 -0.101 0.000 0.936 54 K CB 0.073 32.556 32.500 -0.029 0.000 0.722 54 K HN -0.038 nan 8.250 nan 0.000 0.446 55 I N 1.905 122.286 120.570 -0.314 0.000 2.163 55 I HA -0.185 3.983 4.170 -0.002 0.000 0.240 55 I C 2.649 178.676 176.117 -0.150 0.000 1.081 55 I CA 1.508 62.638 61.300 -0.283 0.000 1.353 55 I CB -1.733 36.037 38.000 -0.383 0.000 1.054 55 I HN 0.254 nan 8.210 nan 0.000 0.407 56 A N 0.597 123.340 122.820 -0.128 0.000 1.986 56 A HA -0.200 4.118 4.320 -0.002 0.000 0.220 56 A C 2.062 179.611 177.584 -0.058 0.000 1.171 56 A CA 1.641 53.631 52.037 -0.078 0.000 0.640 56 A CB -0.437 18.524 19.000 -0.065 0.000 0.811 56 A HN 0.425 nan 8.150 nan 0.000 0.451 57 E N 0.237 120.401 120.200 -0.059 0.000 2.158 57 E HA -0.047 4.301 4.350 -0.002 0.000 0.191 57 E C 1.353 177.933 176.600 -0.033 0.000 0.982 57 E CA 0.664 57.041 56.400 -0.039 0.000 0.823 57 E CB -0.507 29.173 29.700 -0.033 0.000 0.766 57 E HN 0.671 nan 8.360 nan 0.000 0.468 58 N N 0.533 119.208 118.700 -0.042 0.000 2.422 58 N HA -0.007 4.731 4.740 -0.002 0.000 0.181 58 N C 1.470 176.964 175.510 -0.027 0.000 1.080 58 N CA 0.185 53.218 53.050 -0.029 0.000 0.893 58 N CB 0.411 38.881 38.487 -0.028 0.000 0.973 58 N HN 0.140 nan 8.380 nan 0.000 0.456 59 K N 0.673 121.052 120.400 -0.035 0.000 1.991 59 K HA 0.127 4.446 4.320 -0.002 0.000 0.208 59 K C 0.457 177.045 176.600 -0.020 0.000 1.038 59 K CA 0.941 57.211 56.287 -0.028 0.000 0.943 59 K CB 0.187 32.665 32.500 -0.035 0.000 0.736 59 K HN 0.079 nan 8.250 nan 0.000 0.440 60 A N 0.000 122.807 122.820 -0.021 0.000 2.254 60 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 60 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 60 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 60 A HN 0.000 nan 8.150 nan 0.000 0.486