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 4otb_1_H DATA FIRST_RESID 1 DATA SEQUENCE PIAQIHILEG RSDEQKETLI REVSEAISRS LDAPLTSVRV IITEMAKGHF DATA SEQUENCE GIGGELASK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.300 177.300 -0.000 0.000 1.155 1 P CA 0.000 63.100 63.100 0.001 0.000 0.800 1 P CB 0.000 31.700 31.700 0.001 0.000 0.726 2 I N 1.164 121.734 120.570 0.001 0.000 2.468 2 I HA 0.665 4.835 4.170 0.000 0.000 0.285 2 I C -0.308 175.810 176.117 0.001 0.000 1.039 2 I CA -0.652 60.647 61.300 -0.001 0.000 1.074 2 I CB 2.030 40.030 38.000 -0.000 0.000 1.228 2 I HN 0.560 nan 8.210 nan 0.000 0.436 3 A N 5.990 128.808 122.820 -0.003 0.000 2.304 3 A HA 0.629 4.949 4.320 0.000 0.000 0.323 3 A C -0.661 176.916 177.584 -0.012 0.000 1.195 3 A CA -0.471 51.565 52.037 -0.002 0.000 0.826 3 A CB 1.405 20.403 19.000 -0.003 0.000 1.184 3 A HN 0.727 nan 8.150 nan 0.000 0.496 4 Q N 2.563 122.360 119.800 -0.005 0.000 2.357 4 Q HA 0.590 4.930 4.340 0.000 0.000 0.266 4 Q C -1.695 174.292 176.000 -0.023 0.000 1.021 4 Q CA -0.365 55.417 55.803 -0.035 0.000 0.784 4 Q CB 0.812 29.538 28.738 -0.020 0.000 1.243 4 Q HN 0.702 nan 8.270 nan 0.000 0.465 5 I N 3.212 123.739 120.570 -0.071 0.000 2.354 5 I HA 0.261 4.432 4.170 0.000 0.000 0.292 5 I C -0.686 175.357 176.117 -0.124 0.000 0.989 5 I CA -0.671 60.605 61.300 -0.041 0.000 1.188 5 I CB 1.323 39.302 38.000 -0.035 0.000 1.342 5 I HN 0.599 nan 8.210 nan 0.000 0.457 6 H N 6.567 125.594 119.070 -0.070 0.000 2.597 6 H HA 0.592 5.148 4.556 0.000 0.000 0.303 6 H C -0.397 174.833 175.328 -0.164 0.000 1.057 6 H CA -0.395 55.587 56.048 -0.110 0.000 1.261 6 H CB 0.835 30.522 29.762 -0.125 0.000 1.397 6 H HN 0.477 nan 8.280 nan 0.000 0.461 7 I N 0.280 120.808 120.570 -0.071 0.000 2.785 7 I HA 0.439 4.609 4.170 0.000 0.000 0.302 7 I C -0.867 175.180 176.117 -0.117 0.000 1.069 7 I CA -1.250 59.986 61.300 -0.106 0.000 1.045 7 I CB 1.988 39.946 38.000 -0.070 0.000 1.236 7 I HN 0.314 nan 8.210 nan 0.000 0.429 8 L N 3.517 124.663 121.223 -0.128 0.000 2.426 8 L HA 0.191 4.531 4.340 0.000 0.000 0.271 8 L C 0.853 177.697 176.870 -0.044 0.000 1.169 8 L CA -0.183 54.607 54.840 -0.083 0.000 0.836 8 L CB 0.677 42.708 42.059 -0.045 0.000 1.112 8 L HN 0.764 nan 8.230 nan 0.000 0.465 9 E N 2.260 122.441 120.200 -0.030 0.000 2.437 9 E HA 0.166 4.516 4.350 0.000 0.000 0.263 9 E C 0.667 177.256 176.600 -0.019 0.000 1.030 9 E CA 0.421 56.806 56.400 -0.025 0.000 0.934 9 E CB 0.595 30.279 29.700 -0.026 0.000 0.943 9 E HN 0.813 nan 8.360 nan 0.000 0.444 10 G N 2.789 111.578 108.800 -0.018 0.000 2.551 10 G HA2 -0.159 3.801 3.960 0.000 0.000 0.186 10 G HA3 -0.159 3.801 3.960 0.000 0.000 0.186 10 G C 0.122 175.015 174.900 -0.012 0.000 1.002 10 G CA -0.408 44.684 45.100 -0.013 0.000 0.723 10 G HN 0.449 nan 8.290 nan 0.000 0.481 11 R N 1.527 122.018 120.500 -0.015 0.000 2.637 11 R HA 0.600 4.940 4.340 0.000 0.000 0.269 11 R C 0.912 177.205 176.300 -0.013 0.000 1.089 11 R CA 0.435 56.527 56.100 -0.014 0.000 1.177 11 R CB 0.728 31.017 30.300 -0.017 0.000 1.091 11 R HN 0.570 nan 8.270 nan 0.000 0.540 12 S N -0.408 115.286 115.700 -0.011 0.000 2.645 12 S HA 0.093 4.563 4.470 0.000 0.000 0.266 12 S C 0.455 175.048 174.600 -0.012 0.000 1.258 12 S CA -0.697 57.496 58.200 -0.010 0.000 0.990 12 S CB 0.926 64.121 63.200 -0.008 0.000 0.967 12 S HN 0.423 nan 8.310 nan 0.000 0.556 13 D N 0.844 121.238 120.400 -0.011 0.000 2.144 13 D HA -0.036 4.604 4.640 0.000 0.000 0.199 13 D C 1.757 178.051 176.300 -0.011 0.000 0.984 13 D CA 1.358 55.351 54.000 -0.012 0.000 0.834 13 D CB -0.282 40.511 40.800 -0.010 0.000 0.955 13 D HN 0.710 nan 8.370 nan 0.000 0.465 14 E N 0.275 120.469 120.200 -0.009 0.000 2.106 14 E HA -0.109 4.241 4.350 0.000 0.000 0.192 14 E C 2.026 178.620 176.600 -0.009 0.000 0.984 14 E CA 0.625 57.020 56.400 -0.008 0.000 0.806 14 E CB -0.156 29.540 29.700 -0.007 0.000 0.750 14 E HN 0.334 nan 8.360 nan 0.000 0.458 15 Q N 0.452 120.246 119.800 -0.010 0.000 2.084 15 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 15 Q C 1.789 177.781 176.000 -0.013 0.000 0.978 15 Q CA 1.199 56.996 55.803 -0.010 0.000 0.844 15 Q CB 0.055 28.787 28.738 -0.010 0.000 0.898 15 Q HN 0.185 nan 8.270 nan 0.000 0.426 16 K N 0.159 120.550 120.400 -0.015 0.000 2.228 16 K HA -0.127 4.193 4.320 0.000 0.000 0.202 16 K C 1.826 178.415 176.600 -0.017 0.000 1.051 16 K CA 0.763 57.039 56.287 -0.019 0.000 0.960 16 K CB 0.062 32.549 32.500 -0.022 0.000 0.743 16 K HN 0.222 nan 8.250 nan 0.000 0.458 17 E N 0.596 120.787 120.200 -0.014 0.000 2.107 17 E HA -0.120 4.230 4.350 0.000 0.000 0.191 17 E C 1.499 178.092 176.600 -0.011 0.000 0.982 17 E CA 1.070 57.463 56.400 -0.013 0.000 0.809 17 E CB 0.236 29.930 29.700 -0.011 0.000 0.756 17 E HN 0.102 nan 8.360 nan 0.000 0.459 18 T N 1.283 115.831 114.554 -0.010 0.000 2.737 18 T HA -0.132 4.218 4.350 0.000 0.000 0.265 18 T C 1.750 176.444 174.700 -0.010 0.000 1.038 18 T CA 1.002 63.096 62.100 -0.009 0.000 1.144 18 T CB -0.231 68.633 68.868 -0.007 0.000 0.866 18 T HN 0.125 nan 8.240 nan 0.000 0.434 19 L N 1.212 122.428 121.223 -0.012 0.000 2.012 19 L HA -0.024 4.316 4.340 0.000 0.000 0.210 19 L C 2.131 178.993 176.870 -0.013 0.000 1.073 19 L CA 1.667 56.500 54.840 -0.013 0.000 0.748 19 L CB -0.645 41.404 42.059 -0.017 0.000 0.891 19 L HN 0.288 nan 8.230 nan 0.000 0.431 20 I N -0.583 119.977 120.570 -0.015 0.000 2.286 20 I HA -0.303 3.867 4.170 0.000 0.000 0.248 20 I C 2.738 178.848 176.117 -0.012 0.000 1.115 20 I CA 1.638 62.929 61.300 -0.015 0.000 1.392 20 I CB -0.316 37.674 38.000 -0.017 0.000 1.065 20 I HN 0.406 nan 8.210 nan 0.000 0.418 21 R N 0.934 121.428 120.500 -0.010 0.000 2.062 21 R HA -0.134 4.206 4.340 0.000 0.000 0.229 21 R C 2.101 178.397 176.300 -0.006 0.000 1.128 21 R CA 1.227 57.323 56.100 -0.008 0.000 0.960 21 R CB -0.245 30.051 30.300 -0.007 0.000 0.855 21 R HN 0.167 nan 8.270 nan 0.000 0.432 22 E N 0.757 120.954 120.200 -0.006 0.000 2.023 22 E HA -0.155 4.195 4.350 0.000 0.000 0.196 22 E C 2.191 178.789 176.600 -0.004 0.000 1.003 22 E CA 1.642 58.039 56.400 -0.005 0.000 0.809 22 E CB -0.491 29.206 29.700 -0.005 0.000 0.755 22 E HN 0.252 nan 8.360 nan 0.000 0.449 23 V N 1.434 121.345 119.914 -0.006 0.000 2.392 23 V HA -0.224 3.896 4.120 0.000 0.000 0.249 23 V C 2.440 178.531 176.094 -0.004 0.000 1.059 23 V CA 1.801 64.099 62.300 -0.005 0.000 1.051 23 V CB -0.479 31.339 31.823 -0.007 0.000 0.658 23 V HN 0.172 nan 8.190 nan 0.000 0.455 24 S N -0.838 114.858 115.700 -0.006 0.000 2.402 24 S HA -0.188 4.282 4.470 0.000 0.000 0.229 24 S C 1.952 176.549 174.600 -0.004 0.000 1.021 24 S CA 1.437 59.634 58.200 -0.005 0.000 0.974 24 S CB -0.132 63.064 63.200 -0.006 0.000 0.800 24 S HN 0.694 nan 8.310 nan 0.000 0.484 25 E N 1.000 121.198 120.200 -0.003 0.000 2.076 25 E HA 0.043 4.393 4.350 0.000 0.000 0.190 25 E C 2.328 178.927 176.600 -0.001 0.000 0.979 25 E CA 0.764 57.163 56.400 -0.002 0.000 0.807 25 E CB -0.221 29.478 29.700 -0.002 0.000 0.761 25 E HN 0.459 nan 8.360 nan 0.000 0.454 26 A N 0.991 123.810 122.820 -0.001 0.000 1.948 26 A HA -0.214 4.106 4.320 0.000 0.000 0.220 26 A C 2.127 179.712 177.584 0.000 0.000 1.177 26 A CA 1.246 53.283 52.037 -0.000 0.000 0.636 26 A CB -0.596 18.404 19.000 0.000 0.000 0.815 26 A HN 0.182 nan 8.150 nan 0.000 0.449 27 I N -1.371 119.199 120.570 -0.000 0.000 2.233 27 I HA -0.165 4.005 4.170 0.000 0.000 0.243 27 I C 2.831 178.948 176.117 0.000 0.000 1.093 27 I CA 1.276 62.576 61.300 0.000 0.000 1.380 27 I CB -0.349 37.651 38.000 -0.000 0.000 1.067 27 I HN 0.425 nan 8.210 nan 0.000 0.413 28 S N 1.355 117.055 115.700 -0.001 0.000 2.359 28 S HA -0.279 4.191 4.470 0.000 0.000 0.222 28 S C 2.289 176.889 174.600 -0.000 0.000 1.038 28 S CA 2.143 60.342 58.200 -0.001 0.000 1.051 28 S CB -0.314 62.885 63.200 -0.001 0.000 0.944 28 S HN 0.452 nan 8.310 nan 0.000 0.433 29 R N 0.020 120.520 120.500 -0.000 0.000 2.115 29 R HA 0.092 4.432 4.340 0.000 0.000 0.230 29 R C 2.235 178.536 176.300 0.001 0.000 1.111 29 R CA 1.755 57.855 56.100 0.000 0.000 0.976 29 R CB -0.735 29.565 30.300 0.000 0.000 0.870 29 R HN 0.319 nan 8.270 nan 0.000 0.445 30 S N 0.662 116.363 115.700 0.001 0.000 2.406 30 S HA 0.107 4.577 4.470 0.000 0.000 0.228 30 S C 1.551 176.152 174.600 0.002 0.000 1.020 30 S CA 0.856 59.057 58.200 0.002 0.000 0.965 30 S CB 0.074 63.275 63.200 0.002 0.000 0.798 30 S HN 0.342 nan 8.310 nan 0.000 0.488 31 L N 0.461 121.685 121.223 0.001 0.000 2.693 31 L HA 0.267 4.607 4.340 0.000 0.000 0.235 31 L C 0.119 176.990 176.870 0.001 0.000 1.127 31 L CA -0.003 54.838 54.840 0.002 0.000 0.914 31 L CB 0.023 42.083 42.059 0.002 0.000 1.193 31 L HN 0.089 nan 8.230 nan 0.000 0.502 32 D N 1.601 122.002 120.400 0.001 0.000 2.772 32 D HA -0.161 4.479 4.640 0.000 0.000 0.233 32 D C 0.182 176.482 176.300 0.000 0.000 1.143 32 D CA 0.858 54.858 54.000 0.001 0.000 0.700 32 D CB -0.221 40.579 40.800 0.001 0.000 1.076 32 D HN 0.386 nan 8.370 nan 0.000 0.430 33 A N 0.792 123.612 122.820 0.000 0.000 2.312 33 A HA 0.677 4.997 4.320 0.000 0.000 0.328 33 A C -2.252 175.332 177.584 -0.001 0.000 1.158 33 A CA -1.127 50.910 52.037 -0.000 0.000 0.821 33 A CB 1.163 20.163 19.000 0.000 0.000 1.170 33 A HN 0.028 nan 8.150 nan 0.000 0.490 34 P HA 0.023 nan 4.420 nan 0.000 0.267 34 P C 0.801 178.101 177.300 -0.002 0.000 1.209 34 P CA -0.187 62.912 63.100 -0.001 0.000 0.763 34 P CB 0.713 32.412 31.700 -0.001 0.000 0.816 35 L N 4.476 125.698 121.223 -0.002 0.000 2.081 35 L HA -0.203 4.137 4.340 0.000 0.000 0.212 35 L C 2.490 179.358 176.870 -0.003 0.000 1.080 35 L CA 2.802 57.641 54.840 -0.002 0.000 0.754 35 L CB -1.452 40.605 42.059 -0.003 0.000 0.893 35 L HN 0.525 nan 8.230 nan 0.000 0.433 36 T N -3.527 111.026 114.554 -0.003 0.000 2.977 36 T HA -0.133 4.217 4.350 0.000 0.000 0.271 36 T C 1.822 176.520 174.700 -0.003 0.000 1.105 36 T CA 1.365 63.463 62.100 -0.003 0.000 1.116 36 T CB -0.567 68.300 68.868 -0.003 0.000 0.878 36 T HN 0.573 nan 8.240 nan 0.000 0.509 37 S N 0.002 115.700 115.700 -0.003 0.000 2.524 37 S HA 0.265 4.735 4.470 0.000 0.000 0.216 37 S C 0.558 175.156 174.600 -0.003 0.000 0.987 37 S CA -0.413 57.785 58.200 -0.002 0.000 0.909 37 S CB -0.299 62.900 63.200 -0.002 0.000 0.781 37 S HN 0.340 nan 8.310 nan 0.000 0.521 38 V N 3.328 123.240 119.914 -0.003 0.000 2.572 38 V HA 0.369 4.489 4.120 0.000 0.000 0.291 38 V C 0.286 176.377 176.094 -0.006 0.000 1.039 38 V CA -0.169 62.129 62.300 -0.004 0.000 1.055 38 V CB 0.390 32.210 31.823 -0.004 0.000 0.969 38 V HN 0.397 nan 8.190 nan 0.000 0.482 39 R N 3.570 124.066 120.500 -0.007 0.000 2.476 39 R HA 0.637 4.977 4.340 0.000 0.000 0.305 39 R C -1.483 174.809 176.300 -0.012 0.000 0.965 39 R CA -0.544 55.551 56.100 -0.009 0.000 0.867 39 R CB 2.085 32.380 30.300 -0.008 0.000 1.176 39 R HN 0.507 nan 8.270 nan 0.000 0.447 40 V N 5.016 124.921 119.914 -0.016 0.000 2.628 40 V HA 0.585 4.705 4.120 0.000 0.000 0.306 40 V C 0.084 176.160 176.094 -0.030 0.000 1.045 40 V CA -0.760 61.527 62.300 -0.021 0.000 0.905 40 V CB 2.377 34.188 31.823 -0.020 0.000 0.997 40 V HN 0.600 nan 8.190 nan 0.000 0.436 41 I N 4.858 125.403 120.570 -0.042 0.000 2.447 41 I HA 0.492 4.662 4.170 0.000 0.000 0.287 41 I C -0.781 175.284 176.117 -0.087 0.000 1.023 41 I CA -0.310 60.955 61.300 -0.059 0.000 1.083 41 I CB 2.004 39.967 38.000 -0.062 0.000 1.245 41 I HN 0.419 nan 8.210 nan 0.000 0.434 42 I N 5.250 125.767 120.570 -0.087 0.000 2.359 42 I HA 0.362 4.532 4.170 0.000 0.000 0.294 42 I C -0.259 175.773 176.117 -0.142 0.000 0.987 42 I CA -0.151 61.084 61.300 -0.108 0.000 1.225 42 I CB 1.784 39.740 38.000 -0.073 0.000 1.366 42 I HN 0.483 nan 8.210 nan 0.000 0.466 43 T N 5.308 119.730 114.554 -0.221 0.000 2.847 43 T HA 0.289 4.639 4.350 0.000 0.000 0.291 43 T C -0.431 174.176 174.700 -0.154 0.000 0.998 43 T CA -0.661 61.297 62.100 -0.237 0.000 0.967 43 T CB 1.035 69.612 68.868 -0.485 0.000 0.954 43 T HN 0.470 nan 8.240 nan 0.000 0.441 44 E N 2.961 123.117 120.200 -0.073 0.000 2.301 44 E HA 0.456 4.806 4.350 0.000 0.000 0.275 44 E C -0.475 176.130 176.600 0.008 0.000 1.030 44 E CA -0.413 55.963 56.400 -0.039 0.000 0.852 44 E CB 1.108 30.790 29.700 -0.031 0.000 1.060 44 E HN 0.490 nan 8.360 nan 0.000 0.401 45 M N 1.873 121.477 119.600 0.007 0.000 2.364 45 M HA 0.403 4.883 4.480 0.000 0.000 0.334 45 M C -0.369 175.950 176.300 0.032 0.000 1.107 45 M CA -0.719 54.620 55.300 0.065 0.000 0.988 45 M CB 2.000 34.619 32.600 0.032 0.000 1.673 45 M HN 0.475 nan 8.290 nan 0.000 0.441 46 A N 2.725 125.549 122.820 0.006 0.000 2.425 46 A HA 0.250 4.570 4.320 0.000 0.000 0.249 46 A C 0.999 178.565 177.584 -0.030 0.000 1.084 46 A CA -0.402 51.557 52.037 -0.130 0.000 0.781 46 A CB 0.368 19.080 19.000 -0.480 0.000 1.019 46 A HN 0.936 nan 8.150 nan 0.000 0.490 47 K N 2.252 122.645 120.400 -0.013 0.000 2.228 47 K HA -0.180 4.140 4.320 0.000 0.000 0.205 47 K C 1.433 178.081 176.600 0.080 0.000 1.045 47 K CA 1.680 57.999 56.287 0.054 0.000 0.931 47 K CB -0.249 32.269 32.500 0.029 0.000 0.727 47 K HN 0.785 nan 8.250 nan 0.000 0.458 48 G N -0.474 108.336 108.800 0.017 0.000 3.284 48 G HA2 -0.040 3.920 3.960 0.000 0.000 0.236 48 G HA3 -0.040 3.920 3.960 0.000 0.000 0.236 48 G C 0.558 175.597 174.900 0.232 0.000 1.158 48 G CA -0.237 44.906 45.100 0.072 0.000 0.774 48 G HN 0.445 nan 8.290 nan 0.000 0.545 49 H N -1.387 117.748 119.070 0.107 0.000 2.784 49 H HA 0.276 4.832 4.556 0.000 0.000 0.273 49 H C -0.884 174.568 175.328 0.206 0.000 1.112 49 H CA -0.575 55.543 56.048 0.116 0.000 1.162 49 H CB 0.890 30.708 29.762 0.094 0.000 1.586 49 H HN 0.217 nan 8.280 nan 0.000 0.548 50 F N 1.561 121.582 119.950 0.119 0.000 2.499 50 F HA 0.517 5.044 4.527 -0.000 0.000 0.333 50 F C -0.064 175.758 175.800 0.036 0.000 1.138 50 F CA -1.013 57.023 58.000 0.061 0.000 0.945 50 F CB 1.230 40.262 39.000 0.054 0.000 1.181 50 F HN -0.086 nan 8.300 nan 0.000 0.435 51 G N 6.271 114.846 108.800 -0.375 0.000 2.379 51 G HA2 0.636 4.596 3.960 0.000 0.000 0.327 51 G HA3 0.636 4.596 3.960 0.000 0.000 0.327 51 G C -1.449 173.079 174.900 -0.621 0.000 1.145 51 G CA -0.604 44.263 45.100 -0.388 0.000 0.905 51 G HN 0.589 nan 8.290 nan 0.000 0.466 52 I N 1.549 121.855 120.570 -0.441 0.000 2.468 52 I HA 0.434 4.604 4.170 0.000 0.000 0.284 52 I C 0.945 176.952 176.117 -0.182 0.000 1.038 52 I CA -0.029 61.061 61.300 -0.351 0.000 1.083 52 I CB 1.979 39.790 38.000 -0.314 0.000 1.223 52 I HN 0.877 nan 8.210 nan 0.000 0.443 53 G N 3.994 112.712 108.800 -0.138 0.000 2.166 53 G HA2 -0.149 3.811 3.960 0.000 0.000 0.260 53 G HA3 -0.149 3.811 3.960 0.000 0.000 0.260 53 G C 1.015 175.869 174.900 -0.076 0.000 0.986 53 G CA 0.417 45.466 45.100 -0.086 0.000 0.683 53 G HN 1.550 nan 8.290 nan 0.000 0.527 54 G N -1.783 106.962 108.800 -0.093 0.000 2.232 54 G HA2 -0.176 3.784 3.960 0.000 0.000 0.226 54 G HA3 -0.176 3.784 3.960 0.000 0.000 0.226 54 G C 0.097 174.958 174.900 -0.067 0.000 0.996 54 G CA 0.735 45.794 45.100 -0.069 0.000 0.626 54 G HN 0.926 nan 8.290 nan 0.000 0.509 55 E N 0.217 120.370 120.200 -0.078 0.000 2.283 55 E HA 0.631 4.981 4.350 0.000 0.000 0.271 55 E C 0.184 176.735 176.600 -0.080 0.000 1.031 55 E CA -0.842 55.521 56.400 -0.063 0.000 0.868 55 E CB 1.716 31.385 29.700 -0.051 0.000 1.094 55 E HN 0.180 nan 8.360 nan 0.000 0.401 56 L N 1.279 122.476 121.223 -0.043 0.000 2.452 56 L HA 0.069 4.409 4.340 0.000 0.000 0.267 56 L C 1.442 178.300 176.870 -0.020 0.000 1.188 56 L CA 0.599 55.424 54.840 -0.025 0.000 0.821 56 L CB 0.660 42.726 42.059 0.012 0.000 1.102 56 L HN 0.754 nan 8.230 nan 0.000 0.470 57 A N 1.328 124.160 122.820 0.020 0.000 1.933 57 A HA -0.170 4.150 4.320 0.000 0.000 0.218 57 A C 2.204 179.835 177.584 0.078 0.000 1.175 57 A CA 1.806 53.898 52.037 0.092 0.000 0.628 57 A CB -0.840 18.352 19.000 0.319 0.000 0.814 57 A HN 0.896 nan 8.150 nan 0.000 0.444 58 S N 0.233 115.971 115.700 0.064 0.000 2.399 58 S HA -0.120 4.350 4.470 0.000 0.000 0.231 58 S C 1.093 175.709 174.600 0.026 0.000 1.022 58 S CA 1.070 59.295 58.200 0.042 0.000 0.983 58 S CB -0.382 62.837 63.200 0.031 0.000 0.803 58 S HN 0.781 nan 8.310 nan 0.000 0.480 59 K N 0.000 120.410 120.400 0.017 0.000 0.000 59 K HA 0.000 4.320 4.320 0.000 0.000 0.000 59 K CA 0.000 56.292 56.287 0.009 0.000 0.000 59 K CB 0.000 32.503 32.500 0.005 0.000 0.000 59 K HN 0.000 nan 8.250 nan 0.000 0.000