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_J 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 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 1 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 2 I N 1.121 121.691 120.570 -0.001 0.000 2.500 2 I HA 0.664 4.834 4.170 0.000 0.000 0.286 2 I C -0.352 175.764 176.117 -0.002 0.000 1.063 2 I CA -0.645 60.653 61.300 -0.003 0.000 1.062 2 I CB 2.057 40.056 38.000 -0.002 0.000 1.223 2 I HN 0.559 nan 8.210 nan 0.000 0.435 3 A N 5.910 128.726 122.820 -0.007 0.000 2.304 3 A HA 0.655 4.975 4.320 0.000 0.000 0.323 3 A C -0.684 176.889 177.584 -0.019 0.000 1.195 3 A CA -0.471 51.562 52.037 -0.007 0.000 0.826 3 A CB 1.444 20.439 19.000 -0.007 0.000 1.184 3 A HN 0.726 nan 8.150 nan 0.000 0.496 4 Q N 2.487 122.278 119.800 -0.016 0.000 2.339 4 Q HA 0.597 4.937 4.340 0.000 0.000 0.268 4 Q C -1.727 174.241 176.000 -0.053 0.000 1.027 4 Q CA -0.367 55.404 55.803 -0.053 0.000 0.759 4 Q CB 0.864 29.579 28.738 -0.038 0.000 1.244 4 Q HN 0.700 nan 8.270 nan 0.000 0.464 5 I N 3.221 123.728 120.570 -0.104 0.000 2.354 5 I HA 0.264 4.434 4.170 0.000 0.000 0.292 5 I C -0.699 175.314 176.117 -0.174 0.000 0.989 5 I CA -0.650 60.605 61.300 -0.073 0.000 1.188 5 I CB 1.341 39.310 38.000 -0.052 0.000 1.342 5 I HN 0.607 nan 8.210 nan 0.000 0.457 6 H N 6.562 125.589 119.070 -0.072 0.000 2.597 6 H HA 0.585 5.141 4.556 0.000 0.000 0.303 6 H C -0.382 174.844 175.328 -0.169 0.000 1.057 6 H CA -0.405 55.575 56.048 -0.114 0.000 1.261 6 H CB 0.816 30.500 29.762 -0.130 0.000 1.397 6 H HN 0.473 nan 8.280 nan 0.000 0.461 7 I N 0.238 120.761 120.570 -0.078 0.000 2.846 7 I HA 0.448 4.618 4.170 0.000 0.000 0.307 7 I C -0.847 175.197 176.117 -0.122 0.000 1.053 7 I CA -1.265 59.969 61.300 -0.111 0.000 1.050 7 I CB 1.966 39.922 38.000 -0.073 0.000 1.239 7 I HN 0.311 nan 8.210 nan 0.000 0.439 8 L N 3.230 124.376 121.223 -0.129 0.000 2.417 8 L HA 0.212 4.552 4.340 0.000 0.000 0.268 8 L C 0.823 177.667 176.870 -0.043 0.000 1.158 8 L CA -0.241 54.549 54.840 -0.082 0.000 0.819 8 L CB 0.735 42.770 42.059 -0.040 0.000 1.112 8 L HN 0.757 nan 8.230 nan 0.000 0.458 9 E N 2.074 122.257 120.200 -0.029 0.000 2.415 9 E HA 0.200 4.550 4.350 0.000 0.000 0.262 9 E C 0.621 177.211 176.600 -0.017 0.000 1.038 9 E CA 0.399 56.785 56.400 -0.024 0.000 0.921 9 E CB 0.700 30.385 29.700 -0.024 0.000 0.950 9 E HN 0.807 nan 8.360 nan 0.000 0.438 10 G N 2.807 111.597 108.800 -0.016 0.000 2.551 10 G HA2 -0.154 3.806 3.960 0.000 0.000 0.186 10 G HA3 -0.154 3.806 3.960 0.000 0.000 0.186 10 G C 0.098 174.991 174.900 -0.011 0.000 1.002 10 G CA -0.458 44.635 45.100 -0.012 0.000 0.723 10 G HN 0.446 nan 8.290 nan 0.000 0.481 11 R N 1.512 122.003 120.500 -0.015 0.000 2.577 11 R HA 0.607 4.947 4.340 0.000 0.000 0.269 11 R C 0.830 177.122 176.300 -0.013 0.000 1.084 11 R CA 0.406 56.498 56.100 -0.013 0.000 1.163 11 R CB 0.876 31.166 30.300 -0.017 0.000 1.100 11 R HN 0.565 nan 8.270 nan 0.000 0.547 12 S N -0.349 115.344 115.700 -0.011 0.000 2.652 12 S HA 0.095 4.565 4.470 0.000 0.000 0.270 12 S C 0.435 175.028 174.600 -0.012 0.000 1.243 12 S CA -0.709 57.485 58.200 -0.010 0.000 0.999 12 S CB 1.043 64.238 63.200 -0.008 0.000 0.973 12 S HN 0.418 nan 8.310 nan 0.000 0.544 13 D N 1.005 121.399 120.400 -0.011 0.000 2.144 13 D HA -0.060 4.580 4.640 0.000 0.000 0.199 13 D C 1.745 178.038 176.300 -0.011 0.000 0.984 13 D CA 1.497 55.490 54.000 -0.012 0.000 0.834 13 D CB -0.289 40.505 40.800 -0.010 0.000 0.955 13 D HN 0.735 nan 8.370 nan 0.000 0.465 14 E N 0.282 120.476 120.200 -0.009 0.000 2.106 14 E HA -0.115 4.235 4.350 0.000 0.000 0.192 14 E C 2.033 178.628 176.600 -0.009 0.000 0.984 14 E CA 0.634 57.029 56.400 -0.009 0.000 0.806 14 E CB -0.151 29.544 29.700 -0.007 0.000 0.750 14 E HN 0.345 nan 8.360 nan 0.000 0.458 15 Q N 0.394 120.189 119.800 -0.010 0.000 2.079 15 Q HA -0.091 4.249 4.340 0.000 0.000 0.200 15 Q C 1.752 177.744 176.000 -0.013 0.000 0.974 15 Q CA 1.160 56.957 55.803 -0.011 0.000 0.840 15 Q CB 0.073 28.805 28.738 -0.010 0.000 0.898 15 Q HN 0.184 nan 8.270 nan 0.000 0.430 16 K N 0.143 120.534 120.400 -0.016 0.000 2.228 16 K HA -0.117 4.203 4.320 0.000 0.000 0.202 16 K C 1.805 178.394 176.600 -0.018 0.000 1.051 16 K CA 0.717 56.992 56.287 -0.020 0.000 0.960 16 K CB 0.079 32.565 32.500 -0.023 0.000 0.743 16 K HN 0.210 nan 8.250 nan 0.000 0.458 17 E N 0.630 120.821 120.200 -0.015 0.000 2.107 17 E HA -0.123 4.227 4.350 0.000 0.000 0.191 17 E C 1.451 178.044 176.600 -0.012 0.000 0.982 17 E CA 1.089 57.481 56.400 -0.013 0.000 0.809 17 E CB 0.237 29.930 29.700 -0.011 0.000 0.756 17 E HN 0.108 nan 8.360 nan 0.000 0.459 18 T N 1.240 115.788 114.554 -0.011 0.000 2.812 18 T HA -0.123 4.227 4.350 0.000 0.000 0.264 18 T C 1.744 176.438 174.700 -0.010 0.000 1.042 18 T CA 0.953 63.047 62.100 -0.009 0.000 1.140 18 T CB -0.211 68.652 68.868 -0.008 0.000 0.870 18 T HN 0.125 nan 8.240 nan 0.000 0.445 19 L N 1.208 122.423 121.223 -0.013 0.000 2.012 19 L HA -0.005 4.335 4.340 0.000 0.000 0.210 19 L C 2.130 178.991 176.870 -0.015 0.000 1.073 19 L CA 1.657 56.488 54.840 -0.014 0.000 0.748 19 L CB -0.627 41.421 42.059 -0.018 0.000 0.891 19 L HN 0.275 nan 8.230 nan 0.000 0.431 20 I N -0.545 120.014 120.570 -0.017 0.000 2.286 20 I HA -0.302 3.868 4.170 0.000 0.000 0.248 20 I C 2.739 178.848 176.117 -0.013 0.000 1.115 20 I CA 1.636 62.926 61.300 -0.017 0.000 1.392 20 I CB -0.303 37.686 38.000 -0.019 0.000 1.065 20 I HN 0.413 nan 8.210 nan 0.000 0.418 21 R N 0.921 121.415 120.500 -0.011 0.000 2.057 21 R HA -0.127 4.213 4.340 0.000 0.000 0.229 21 R C 2.086 178.382 176.300 -0.007 0.000 1.136 21 R CA 1.194 57.289 56.100 -0.009 0.000 0.952 21 R CB -0.306 29.989 30.300 -0.008 0.000 0.848 21 R HN 0.159 nan 8.270 nan 0.000 0.430 22 E N 0.807 121.003 120.200 -0.007 0.000 2.023 22 E HA -0.164 4.186 4.350 0.000 0.000 0.196 22 E C 2.203 178.800 176.600 -0.005 0.000 1.003 22 E CA 1.675 58.072 56.400 -0.006 0.000 0.809 22 E CB -0.486 29.210 29.700 -0.005 0.000 0.755 22 E HN 0.259 nan 8.360 nan 0.000 0.449 23 V N 1.393 121.303 119.914 -0.007 0.000 2.392 23 V HA -0.228 3.892 4.120 0.000 0.000 0.249 23 V C 2.487 178.578 176.094 -0.006 0.000 1.059 23 V CA 1.798 64.094 62.300 -0.006 0.000 1.051 23 V CB -0.492 31.325 31.823 -0.009 0.000 0.658 23 V HN 0.179 nan 8.190 nan 0.000 0.455 24 S N -0.809 114.887 115.700 -0.007 0.000 2.382 24 S HA -0.216 4.254 4.470 0.000 0.000 0.228 24 S C 1.968 176.565 174.600 -0.005 0.000 1.027 24 S CA 1.630 59.826 58.200 -0.007 0.000 0.991 24 S CB -0.165 63.030 63.200 -0.008 0.000 0.823 24 S HN 0.695 nan 8.310 nan 0.000 0.469 25 E N 0.871 121.069 120.200 -0.004 0.000 2.072 25 E HA 0.010 4.360 4.350 0.000 0.000 0.190 25 E C 2.334 178.933 176.600 -0.002 0.000 0.982 25 E CA 0.809 57.207 56.400 -0.003 0.000 0.803 25 E CB -0.232 29.466 29.700 -0.003 0.000 0.755 25 E HN 0.468 nan 8.360 nan 0.000 0.453 26 A N 1.013 123.832 122.820 -0.002 0.000 1.917 26 A HA -0.221 4.099 4.320 0.000 0.000 0.219 26 A C 2.148 179.732 177.584 -0.000 0.000 1.182 26 A CA 1.292 53.328 52.037 -0.001 0.000 0.633 26 A CB -0.632 18.367 19.000 -0.000 0.000 0.819 26 A HN 0.187 nan 8.150 nan 0.000 0.448 27 I N -1.274 119.296 120.570 -0.001 0.000 2.233 27 I HA -0.179 3.991 4.170 0.000 0.000 0.243 27 I C 2.840 178.957 176.117 -0.000 0.000 1.093 27 I CA 1.351 62.651 61.300 -0.000 0.000 1.380 27 I CB -0.326 37.674 38.000 -0.001 0.000 1.067 27 I HN 0.417 nan 8.210 nan 0.000 0.413 28 S N 1.173 116.872 115.700 -0.001 0.000 2.353 28 S HA -0.265 4.205 4.470 0.000 0.000 0.222 28 S C 2.264 176.863 174.600 -0.001 0.000 1.035 28 S CA 2.045 60.244 58.200 -0.001 0.000 1.025 28 S CB -0.276 62.923 63.200 -0.002 0.000 0.902 28 S HN 0.457 nan 8.310 nan 0.000 0.440 29 R N -0.054 120.446 120.500 -0.000 0.000 2.115 29 R HA 0.135 4.475 4.340 0.000 0.000 0.226 29 R C 2.241 178.541 176.300 0.000 0.000 1.100 29 R CA 1.638 57.737 56.100 -0.000 0.000 0.980 29 R CB -0.738 29.562 30.300 -0.000 0.000 0.875 29 R HN 0.288 nan 8.270 nan 0.000 0.445 30 S N 0.766 116.467 115.700 0.001 0.000 2.402 30 S HA 0.093 4.563 4.470 0.000 0.000 0.229 30 S C 1.540 176.141 174.600 0.001 0.000 1.021 30 S CA 0.925 59.126 58.200 0.001 0.000 0.974 30 S CB 0.054 63.255 63.200 0.002 0.000 0.800 30 S HN 0.349 nan 8.310 nan 0.000 0.484 31 L N 0.416 121.640 121.223 0.001 0.000 2.766 31 L HA 0.283 4.623 4.340 0.000 0.000 0.242 31 L C 0.125 176.996 176.870 0.001 0.000 1.136 31 L CA -0.027 54.813 54.840 0.001 0.000 0.933 31 L CB 0.031 42.090 42.059 0.001 0.000 1.241 31 L HN 0.077 nan 8.230 nan 0.000 0.522 32 D N 1.629 122.029 120.400 0.001 0.000 2.772 32 D HA -0.164 4.476 4.640 0.000 0.000 0.233 32 D C 0.224 176.524 176.300 0.000 0.000 1.143 32 D CA 0.877 54.877 54.000 0.000 0.000 0.700 32 D CB -0.197 40.603 40.800 0.000 0.000 1.076 32 D HN 0.400 nan 8.370 nan 0.000 0.430 33 A N 0.769 123.589 122.820 -0.000 0.000 2.312 33 A HA 0.664 4.984 4.320 0.000 0.000 0.328 33 A C -2.236 175.348 177.584 -0.001 0.000 1.158 33 A CA -1.120 50.917 52.037 -0.000 0.000 0.821 33 A CB 1.127 20.127 19.000 -0.000 0.000 1.170 33 A HN 0.022 nan 8.150 nan 0.000 0.490 34 P HA 0.017 nan 4.420 nan 0.000 0.267 34 P C 0.803 178.102 177.300 -0.002 0.000 1.209 34 P CA -0.181 62.918 63.100 -0.001 0.000 0.763 34 P CB 0.713 32.413 31.700 -0.001 0.000 0.816 35 L N 4.512 125.733 121.223 -0.002 0.000 2.081 35 L HA -0.204 4.136 4.340 0.000 0.000 0.212 35 L C 2.525 179.393 176.870 -0.003 0.000 1.080 35 L CA 2.826 57.664 54.840 -0.003 0.000 0.754 35 L CB -1.489 40.568 42.059 -0.003 0.000 0.893 35 L HN 0.526 nan 8.230 nan 0.000 0.433 36 T N -3.431 111.121 114.554 -0.003 0.000 2.977 36 T HA -0.141 4.209 4.350 0.000 0.000 0.271 36 T C 1.838 176.536 174.700 -0.003 0.000 1.105 36 T CA 1.420 63.518 62.100 -0.003 0.000 1.116 36 T CB -0.576 68.290 68.868 -0.003 0.000 0.878 36 T HN 0.577 nan 8.240 nan 0.000 0.509 37 S N 0.017 115.715 115.700 -0.003 0.000 2.503 37 S HA 0.254 4.724 4.470 0.000 0.000 0.217 37 S C 0.587 175.185 174.600 -0.004 0.000 0.999 37 S CA -0.387 57.811 58.200 -0.003 0.000 0.914 37 S CB -0.333 62.866 63.200 -0.002 0.000 0.782 37 S HN 0.344 nan 8.310 nan 0.000 0.520 38 V N 3.344 123.255 119.914 -0.004 0.000 2.572 38 V HA 0.356 4.476 4.120 0.000 0.000 0.291 38 V C 0.295 176.385 176.094 -0.007 0.000 1.039 38 V CA -0.121 62.176 62.300 -0.005 0.000 1.055 38 V CB 0.354 32.174 31.823 -0.005 0.000 0.969 38 V HN 0.403 nan 8.190 nan 0.000 0.482 39 R N 3.591 124.087 120.500 -0.008 0.000 2.476 39 R HA 0.629 4.969 4.340 0.000 0.000 0.305 39 R C -1.502 174.790 176.300 -0.014 0.000 0.965 39 R CA -0.558 55.536 56.100 -0.011 0.000 0.867 39 R CB 2.102 32.397 30.300 -0.010 0.000 1.176 39 R HN 0.503 nan 8.270 nan 0.000 0.447 40 V N 4.993 124.896 119.914 -0.018 0.000 2.628 40 V HA 0.575 4.695 4.120 0.000 0.000 0.306 40 V C 0.117 176.191 176.094 -0.034 0.000 1.045 40 V CA -0.751 61.534 62.300 -0.025 0.000 0.905 40 V CB 2.320 34.129 31.823 -0.024 0.000 0.997 40 V HN 0.603 nan 8.190 nan 0.000 0.436 41 I N 4.959 125.501 120.570 -0.047 0.000 2.447 41 I HA 0.487 4.657 4.170 0.000 0.000 0.287 41 I C -0.737 175.322 176.117 -0.097 0.000 1.023 41 I CA -0.294 60.967 61.300 -0.065 0.000 1.083 41 I CB 1.938 39.898 38.000 -0.067 0.000 1.245 41 I HN 0.425 nan 8.210 nan 0.000 0.434 42 I N 5.316 125.830 120.570 -0.094 0.000 2.359 42 I HA 0.361 4.531 4.170 0.000 0.000 0.294 42 I C -0.259 175.771 176.117 -0.145 0.000 0.987 42 I CA -0.155 61.076 61.300 -0.115 0.000 1.225 42 I CB 1.791 39.745 38.000 -0.077 0.000 1.366 42 I HN 0.478 nan 8.210 nan 0.000 0.466 43 T N 5.277 119.698 114.554 -0.222 0.000 2.847 43 T HA 0.281 4.631 4.350 0.000 0.000 0.291 43 T C -0.435 174.184 174.700 -0.135 0.000 0.998 43 T CA -0.658 61.310 62.100 -0.219 0.000 0.967 43 T CB 0.975 69.578 68.868 -0.442 0.000 0.954 43 T HN 0.472 nan 8.240 nan 0.000 0.441 44 E N 2.973 123.136 120.200 -0.060 0.000 2.313 44 E HA 0.461 4.811 4.350 0.000 0.000 0.272 44 E C -0.437 176.172 176.600 0.014 0.000 1.038 44 E CA -0.377 56.004 56.400 -0.032 0.000 0.863 44 E CB 1.054 30.738 29.700 -0.027 0.000 1.060 44 E HN 0.488 nan 8.360 nan 0.000 0.402 45 M N 1.827 121.432 119.600 0.007 0.000 2.383 45 M HA 0.409 4.889 4.480 0.000 0.000 0.325 45 M C -0.407 175.910 176.300 0.029 0.000 1.092 45 M CA -0.750 54.587 55.300 0.061 0.000 0.961 45 M CB 2.033 34.646 32.600 0.023 0.000 1.672 45 M HN 0.482 nan 8.290 nan 0.000 0.438 46 A N 2.646 125.468 122.820 0.003 0.000 2.425 46 A HA 0.253 4.573 4.320 0.000 0.000 0.249 46 A C 0.983 178.550 177.584 -0.028 0.000 1.084 46 A CA -0.377 51.587 52.037 -0.123 0.000 0.781 46 A CB 0.376 19.106 19.000 -0.449 0.000 1.019 46 A HN 0.934 nan 8.150 nan 0.000 0.490 47 K N 2.160 122.554 120.400 -0.011 0.000 2.218 47 K HA -0.168 4.152 4.320 0.000 0.000 0.205 47 K C 1.433 178.078 176.600 0.076 0.000 1.046 47 K CA 1.633 57.952 56.287 0.055 0.000 0.933 47 K CB -0.223 32.295 32.500 0.030 0.000 0.728 47 K HN 0.782 nan 8.250 nan 0.000 0.454 48 G N -0.476 108.331 108.800 0.012 0.000 3.284 48 G HA2 -0.039 3.921 3.960 0.000 0.000 0.236 48 G HA3 -0.039 3.921 3.960 0.000 0.000 0.236 48 G C 0.552 175.579 174.900 0.212 0.000 1.158 48 G CA -0.235 44.902 45.100 0.061 0.000 0.774 48 G HN 0.439 nan 8.290 nan 0.000 0.545 49 H N -1.397 117.735 119.070 0.104 0.000 2.784 49 H HA 0.283 4.840 4.556 0.000 0.000 0.273 49 H C -0.911 174.541 175.328 0.207 0.000 1.112 49 H CA -0.570 55.546 56.048 0.114 0.000 1.162 49 H CB 0.883 30.700 29.762 0.092 0.000 1.586 49 H HN 0.216 nan 8.280 nan 0.000 0.548 50 F N 1.498 121.517 119.950 0.116 0.000 2.499 50 F HA 0.523 5.050 4.527 0.000 0.000 0.333 50 F C -0.087 175.734 175.800 0.034 0.000 1.138 50 F CA -0.982 57.053 58.000 0.058 0.000 0.945 50 F CB 1.292 40.323 39.000 0.051 0.000 1.181 50 F HN -0.083 nan 8.300 nan 0.000 0.435 51 G N 6.146 114.714 108.800 -0.387 0.000 2.388 51 G HA2 0.646 4.606 3.960 0.000 0.000 0.330 51 G HA3 0.646 4.606 3.960 0.000 0.000 0.330 51 G C -1.479 173.050 174.900 -0.618 0.000 1.142 51 G CA -0.626 44.239 45.100 -0.392 0.000 0.908 51 G HN 0.595 nan 8.290 nan 0.000 0.473 52 I N 1.492 121.806 120.570 -0.426 0.000 2.468 52 I HA 0.422 4.592 4.170 0.000 0.000 0.284 52 I C 0.918 176.929 176.117 -0.177 0.000 1.038 52 I CA -0.072 61.024 61.300 -0.340 0.000 1.083 52 I CB 1.966 39.782 38.000 -0.306 0.000 1.223 52 I HN 0.886 nan 8.210 nan 0.000 0.443 53 G N 3.989 112.708 108.800 -0.134 0.000 2.168 53 G HA2 -0.144 3.816 3.960 0.000 0.000 0.257 53 G HA3 -0.144 3.816 3.960 0.000 0.000 0.257 53 G C 1.013 175.867 174.900 -0.076 0.000 0.997 53 G CA 0.441 45.491 45.100 -0.085 0.000 0.708 53 G HN 1.536 nan 8.290 nan 0.000 0.520 54 G N -1.810 106.934 108.800 -0.092 0.000 2.232 54 G HA2 -0.189 3.771 3.960 0.000 0.000 0.226 54 G HA3 -0.189 3.771 3.960 0.000 0.000 0.226 54 G C 0.134 174.994 174.900 -0.067 0.000 0.996 54 G CA 0.768 45.827 45.100 -0.069 0.000 0.626 54 G HN 0.925 nan 8.290 nan 0.000 0.509 55 E N 0.148 120.301 120.200 -0.078 0.000 2.283 55 E HA 0.634 4.984 4.350 0.000 0.000 0.271 55 E C 0.160 176.712 176.600 -0.081 0.000 1.031 55 E CA -0.843 55.520 56.400 -0.063 0.000 0.868 55 E CB 1.646 31.315 29.700 -0.052 0.000 1.094 55 E HN 0.180 nan 8.360 nan 0.000 0.401 56 L N 1.249 122.445 121.223 -0.045 0.000 2.439 56 L HA 0.086 4.426 4.340 0.000 0.000 0.269 56 L C 1.430 178.286 176.870 -0.023 0.000 1.179 56 L CA 0.562 55.385 54.840 -0.027 0.000 0.828 56 L CB 0.737 42.802 42.059 0.010 0.000 1.106 56 L HN 0.749 nan 8.230 nan 0.000 0.467 57 A N 1.454 124.281 122.820 0.012 0.000 1.933 57 A HA -0.182 4.138 4.320 0.000 0.000 0.218 57 A C 2.202 179.830 177.584 0.072 0.000 1.175 57 A CA 1.881 53.966 52.037 0.081 0.000 0.628 57 A CB -0.836 18.346 19.000 0.303 0.000 0.814 57 A HN 0.896 nan 8.150 nan 0.000 0.444 58 S N 0.156 115.891 115.700 0.059 0.000 2.399 58 S HA -0.108 4.362 4.470 0.000 0.000 0.231 58 S C 1.077 175.691 174.600 0.024 0.000 1.022 58 S CA 1.031 59.255 58.200 0.039 0.000 0.983 58 S CB -0.365 62.852 63.200 0.029 0.000 0.803 58 S HN 0.785 nan 8.310 nan 0.000 0.480 59 K N 0.000 120.409 120.400 0.015 0.000 0.000 59 K HA 0.000 4.320 4.320 0.000 0.000 0.000 59 K CA 0.000 56.291 56.287 0.007 0.000 0.000 59 K CB 0.000 32.502 32.500 0.003 0.000 0.000 59 K HN 0.000 nan 8.250 nan 0.000 0.000