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_E 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 1.238 121.808 120.570 0.001 0.000 2.468 2 I HA 0.671 4.841 4.170 0.000 0.000 0.284 2 I C -0.325 175.792 176.117 0.001 0.000 1.038 2 I CA -0.637 60.662 61.300 -0.001 0.000 1.083 2 I CB 2.033 40.033 38.000 0.000 0.000 1.223 2 I HN 0.547 nan 8.210 nan 0.000 0.443 3 A N 6.015 128.834 122.820 -0.003 0.000 2.304 3 A HA 0.636 4.956 4.320 0.000 0.000 0.323 3 A C -0.675 176.902 177.584 -0.011 0.000 1.195 3 A CA -0.472 51.564 52.037 -0.001 0.000 0.826 3 A CB 1.402 20.400 19.000 -0.003 0.000 1.184 3 A HN 0.724 nan 8.150 nan 0.000 0.496 4 Q N 2.624 122.422 119.800 -0.003 0.000 2.357 4 Q HA 0.590 4.930 4.340 0.000 0.000 0.266 4 Q C -1.697 174.291 176.000 -0.019 0.000 1.021 4 Q CA -0.376 55.409 55.803 -0.031 0.000 0.784 4 Q CB 0.837 29.567 28.738 -0.013 0.000 1.243 4 Q HN 0.705 nan 8.270 nan 0.000 0.465 5 I N 3.207 123.734 120.570 -0.070 0.000 2.359 5 I HA 0.265 4.435 4.170 0.000 0.000 0.294 5 I C -0.667 175.373 176.117 -0.128 0.000 0.987 5 I CA -0.665 60.610 61.300 -0.042 0.000 1.225 5 I CB 1.294 39.272 38.000 -0.037 0.000 1.366 5 I HN 0.597 nan 8.210 nan 0.000 0.466 6 H N 6.533 125.559 119.070 -0.073 0.000 2.556 6 H HA 0.616 5.172 4.556 0.000 0.000 0.310 6 H C -0.409 174.820 175.328 -0.165 0.000 1.057 6 H CA -0.398 55.583 56.048 -0.113 0.000 1.264 6 H CB 0.913 30.596 29.762 -0.131 0.000 1.404 6 H HN 0.481 nan 8.280 nan 0.000 0.462 7 I N 0.292 120.816 120.570 -0.077 0.000 2.785 7 I HA 0.436 4.606 4.170 0.000 0.000 0.302 7 I C -0.920 175.128 176.117 -0.116 0.000 1.069 7 I CA -1.251 59.984 61.300 -0.108 0.000 1.045 7 I CB 2.007 39.964 38.000 -0.072 0.000 1.236 7 I HN 0.319 nan 8.210 nan 0.000 0.429 8 L N 3.593 124.741 121.223 -0.124 0.000 2.426 8 L HA 0.177 4.517 4.340 0.000 0.000 0.271 8 L C 0.882 177.727 176.870 -0.041 0.000 1.169 8 L CA -0.135 54.660 54.840 -0.076 0.000 0.836 8 L CB 0.605 42.642 42.059 -0.036 0.000 1.112 8 L HN 0.757 nan 8.230 nan 0.000 0.465 9 E N 2.284 122.467 120.200 -0.028 0.000 2.437 9 E HA 0.184 4.534 4.350 0.000 0.000 0.263 9 E C 0.648 177.237 176.600 -0.018 0.000 1.030 9 E CA 0.413 56.799 56.400 -0.024 0.000 0.934 9 E CB 0.677 30.362 29.700 -0.025 0.000 0.943 9 E HN 0.812 nan 8.360 nan 0.000 0.444 10 G N 2.874 111.664 108.800 -0.017 0.000 2.738 10 G HA2 -0.150 3.810 3.960 0.000 0.000 0.195 10 G HA3 -0.150 3.810 3.960 0.000 0.000 0.195 10 G C 0.097 174.990 174.900 -0.011 0.000 1.001 10 G CA -0.470 44.623 45.100 -0.012 0.000 0.759 10 G HN 0.443 nan 8.290 nan 0.000 0.494 11 R N 1.548 122.039 120.500 -0.015 0.000 2.577 11 R HA 0.614 4.954 4.340 0.000 0.000 0.269 11 R C 0.853 177.145 176.300 -0.013 0.000 1.084 11 R CA 0.406 56.498 56.100 -0.013 0.000 1.163 11 R CB 0.799 31.089 30.300 -0.017 0.000 1.100 11 R HN 0.556 nan 8.270 nan 0.000 0.547 12 S N -0.419 115.274 115.700 -0.011 0.000 2.645 12 S HA 0.092 4.562 4.470 0.000 0.000 0.266 12 S C 0.454 175.047 174.600 -0.012 0.000 1.258 12 S CA -0.683 57.511 58.200 -0.010 0.000 0.990 12 S CB 0.976 64.171 63.200 -0.008 0.000 0.967 12 S HN 0.424 nan 8.310 nan 0.000 0.556 13 D N 0.897 121.291 120.400 -0.011 0.000 2.144 13 D HA -0.045 4.595 4.640 0.000 0.000 0.199 13 D C 1.770 178.063 176.300 -0.011 0.000 0.984 13 D CA 1.429 55.422 54.000 -0.012 0.000 0.834 13 D CB -0.296 40.498 40.800 -0.011 0.000 0.955 13 D HN 0.722 nan 8.370 nan 0.000 0.465 14 E N 0.298 120.492 120.200 -0.010 0.000 2.106 14 E HA -0.118 4.232 4.350 0.000 0.000 0.192 14 E C 2.036 178.630 176.600 -0.009 0.000 0.984 14 E CA 0.649 57.044 56.400 -0.009 0.000 0.806 14 E CB -0.161 29.535 29.700 -0.007 0.000 0.750 14 E HN 0.344 nan 8.360 nan 0.000 0.458 15 Q N 0.402 120.196 119.800 -0.010 0.000 2.119 15 Q HA -0.098 4.242 4.340 0.000 0.000 0.201 15 Q C 1.765 177.758 176.000 -0.013 0.000 0.972 15 Q CA 1.176 56.973 55.803 -0.010 0.000 0.847 15 Q CB 0.064 28.796 28.738 -0.010 0.000 0.903 15 Q HN 0.192 nan 8.270 nan 0.000 0.433 16 K N 0.150 120.541 120.400 -0.016 0.000 2.228 16 K HA -0.119 4.201 4.320 0.000 0.000 0.202 16 K C 1.812 178.401 176.600 -0.018 0.000 1.051 16 K CA 0.738 57.014 56.287 -0.019 0.000 0.960 16 K CB 0.069 32.555 32.500 -0.023 0.000 0.743 16 K HN 0.214 nan 8.250 nan 0.000 0.458 17 E N 0.670 120.861 120.200 -0.015 0.000 2.152 17 E HA -0.120 4.230 4.350 0.000 0.000 0.192 17 E C 1.470 178.063 176.600 -0.012 0.000 0.983 17 E CA 1.068 57.460 56.400 -0.013 0.000 0.818 17 E CB 0.236 29.929 29.700 -0.011 0.000 0.758 17 E HN 0.110 nan 8.360 nan 0.000 0.467 18 T N 1.302 115.849 114.554 -0.011 0.000 2.737 18 T HA -0.135 4.215 4.350 0.000 0.000 0.265 18 T C 1.764 176.458 174.700 -0.010 0.000 1.038 18 T CA 1.034 63.129 62.100 -0.009 0.000 1.144 18 T CB -0.248 68.615 68.868 -0.008 0.000 0.866 18 T HN 0.131 nan 8.240 nan 0.000 0.434 19 L N 1.213 122.429 121.223 -0.012 0.000 2.013 19 L HA -0.033 4.307 4.340 0.000 0.000 0.212 19 L C 2.132 178.993 176.870 -0.014 0.000 1.073 19 L CA 1.660 56.492 54.840 -0.013 0.000 0.753 19 L CB -0.625 41.424 42.059 -0.017 0.000 0.890 19 L HN 0.292 nan 8.230 nan 0.000 0.432 20 I N -0.601 119.960 120.570 -0.016 0.000 2.286 20 I HA -0.299 3.871 4.170 0.000 0.000 0.248 20 I C 2.731 178.841 176.117 -0.012 0.000 1.115 20 I CA 1.626 62.916 61.300 -0.016 0.000 1.392 20 I CB -0.330 37.659 38.000 -0.018 0.000 1.065 20 I HN 0.409 nan 8.210 nan 0.000 0.418 21 R N 0.990 121.484 120.500 -0.010 0.000 2.057 21 R HA -0.131 4.209 4.340 0.000 0.000 0.229 21 R C 2.114 178.410 176.300 -0.007 0.000 1.136 21 R CA 1.218 57.313 56.100 -0.008 0.000 0.952 21 R CB -0.249 30.047 30.300 -0.007 0.000 0.848 21 R HN 0.160 nan 8.270 nan 0.000 0.430 22 E N 0.731 120.927 120.200 -0.006 0.000 2.023 22 E HA -0.162 4.188 4.350 0.000 0.000 0.196 22 E C 2.182 178.779 176.600 -0.005 0.000 1.003 22 E CA 1.644 58.041 56.400 -0.005 0.000 0.809 22 E CB -0.482 29.215 29.700 -0.005 0.000 0.755 22 E HN 0.254 nan 8.360 nan 0.000 0.449 23 V N 1.375 121.285 119.914 -0.006 0.000 2.490 23 V HA -0.214 3.906 4.120 0.000 0.000 0.250 23 V C 2.454 178.545 176.094 -0.005 0.000 1.061 23 V CA 1.722 64.019 62.300 -0.005 0.000 1.064 23 V CB -0.443 31.376 31.823 -0.007 0.000 0.670 23 V HN 0.176 nan 8.190 nan 0.000 0.461 24 S N -0.765 114.932 115.700 -0.006 0.000 2.382 24 S HA -0.203 4.267 4.470 0.000 0.000 0.228 24 S C 1.952 176.550 174.600 -0.004 0.000 1.027 24 S CA 1.544 59.740 58.200 -0.005 0.000 0.991 24 S CB -0.139 63.057 63.200 -0.007 0.000 0.823 24 S HN 0.694 nan 8.310 nan 0.000 0.469 25 E N 0.956 121.154 120.200 -0.003 0.000 2.072 25 E HA 0.021 4.371 4.350 0.000 0.000 0.190 25 E C 2.339 178.938 176.600 -0.002 0.000 0.982 25 E CA 0.804 57.202 56.400 -0.002 0.000 0.803 25 E CB -0.236 29.463 29.700 -0.002 0.000 0.755 25 E HN 0.463 nan 8.360 nan 0.000 0.453 26 A N 0.996 123.815 122.820 -0.001 0.000 1.948 26 A HA -0.219 4.101 4.320 0.000 0.000 0.220 26 A C 2.140 179.724 177.584 0.000 0.000 1.177 26 A CA 1.269 53.306 52.037 -0.000 0.000 0.636 26 A CB -0.616 18.384 19.000 0.000 0.000 0.815 26 A HN 0.189 nan 8.150 nan 0.000 0.449 27 I N -1.374 119.196 120.570 -0.000 0.000 2.286 27 I HA -0.165 4.005 4.170 0.000 0.000 0.245 27 I C 2.829 178.946 176.117 0.000 0.000 1.104 27 I CA 1.293 62.593 61.300 0.000 0.000 1.397 27 I CB -0.291 37.709 38.000 -0.000 0.000 1.072 27 I HN 0.414 nan 8.210 nan 0.000 0.417 28 S N 1.183 116.883 115.700 -0.001 0.000 2.353 28 S HA -0.262 4.208 4.470 0.000 0.000 0.222 28 S C 2.268 176.868 174.600 -0.000 0.000 1.035 28 S CA 2.017 60.217 58.200 -0.001 0.000 1.025 28 S CB -0.263 62.936 63.200 -0.001 0.000 0.902 28 S HN 0.449 nan 8.310 nan 0.000 0.440 29 R N 0.011 120.511 120.500 -0.000 0.000 2.115 29 R HA 0.114 4.454 4.340 0.000 0.000 0.226 29 R C 2.245 178.545 176.300 0.001 0.000 1.100 29 R CA 1.700 57.800 56.100 0.000 0.000 0.980 29 R CB -0.751 29.549 30.300 0.000 0.000 0.875 29 R HN 0.291 nan 8.270 nan 0.000 0.445 30 S N 0.788 116.489 115.700 0.001 0.000 2.383 30 S HA 0.076 4.546 4.470 0.000 0.000 0.227 30 S C 1.565 176.166 174.600 0.002 0.000 1.026 30 S CA 0.990 59.191 58.200 0.002 0.000 0.981 30 S CB 0.042 63.243 63.200 0.002 0.000 0.818 30 S HN 0.349 nan 8.310 nan 0.000 0.472 31 L N 0.446 121.670 121.223 0.001 0.000 2.693 31 L HA 0.280 4.620 4.340 0.000 0.000 0.235 31 L C 0.135 177.005 176.870 0.001 0.000 1.127 31 L CA -0.027 54.814 54.840 0.001 0.000 0.914 31 L CB -0.001 42.059 42.059 0.002 0.000 1.193 31 L HN 0.081 nan 8.230 nan 0.000 0.502 32 D N 1.580 121.981 120.400 0.001 0.000 2.772 32 D HA -0.162 4.478 4.640 0.000 0.000 0.233 32 D C 0.210 176.511 176.300 0.000 0.000 1.143 32 D CA 0.873 54.874 54.000 0.000 0.000 0.700 32 D CB -0.211 40.590 40.800 0.001 0.000 1.076 32 D HN 0.399 nan 8.370 nan 0.000 0.430 33 A N 0.761 123.581 122.820 0.000 0.000 2.312 33 A HA 0.670 4.990 4.320 0.000 0.000 0.328 33 A C -2.244 175.339 177.584 -0.001 0.000 1.158 33 A CA -1.125 50.912 52.037 -0.000 0.000 0.821 33 A CB 1.139 20.139 19.000 0.000 0.000 1.170 33 A HN 0.020 nan 8.150 nan 0.000 0.490 34 P HA 0.016 nan 4.420 nan 0.000 0.267 34 P C 0.812 178.111 177.300 -0.002 0.000 1.209 34 P CA -0.172 62.927 63.100 -0.001 0.000 0.763 34 P CB 0.703 32.403 31.700 -0.001 0.000 0.816 35 L N 4.505 125.727 121.223 -0.002 0.000 2.043 35 L HA -0.206 4.134 4.340 0.000 0.000 0.212 35 L C 2.532 179.400 176.870 -0.003 0.000 1.075 35 L CA 2.841 57.679 54.840 -0.002 0.000 0.752 35 L CB -1.500 40.558 42.059 -0.003 0.000 0.891 35 L HN 0.528 nan 8.230 nan 0.000 0.432 36 T N -3.377 111.175 114.554 -0.003 0.000 2.946 36 T HA -0.145 4.205 4.350 0.000 0.000 0.271 36 T C 1.813 176.512 174.700 -0.003 0.000 1.104 36 T CA 1.459 63.557 62.100 -0.003 0.000 1.114 36 T CB -0.581 68.286 68.868 -0.003 0.000 0.867 36 T HN 0.587 nan 8.240 nan 0.000 0.513 37 S N -0.021 115.678 115.700 -0.003 0.000 2.503 37 S HA 0.259 4.729 4.470 0.000 0.000 0.217 37 S C 0.595 175.194 174.600 -0.003 0.000 0.999 37 S CA -0.366 57.833 58.200 -0.002 0.000 0.914 37 S CB -0.319 62.880 63.200 -0.002 0.000 0.782 37 S HN 0.347 nan 8.310 nan 0.000 0.520 38 V N 3.392 123.304 119.914 -0.003 0.000 2.572 38 V HA 0.338 4.458 4.120 0.000 0.000 0.291 38 V C 0.317 176.407 176.094 -0.006 0.000 1.039 38 V CA -0.081 62.217 62.300 -0.004 0.000 1.055 38 V CB 0.266 32.087 31.823 -0.004 0.000 0.969 38 V HN 0.400 nan 8.190 nan 0.000 0.482 39 R N 3.540 124.036 120.500 -0.006 0.000 2.476 39 R HA 0.655 4.995 4.340 0.000 0.000 0.305 39 R C -1.457 174.836 176.300 -0.012 0.000 0.965 39 R CA -0.560 55.535 56.100 -0.009 0.000 0.867 39 R CB 2.129 32.425 30.300 -0.008 0.000 1.176 39 R HN 0.510 nan 8.270 nan 0.000 0.447 40 V N 4.875 124.779 119.914 -0.016 0.000 2.628 40 V HA 0.595 4.715 4.120 0.000 0.000 0.306 40 V C 0.056 176.132 176.094 -0.030 0.000 1.045 40 V CA -0.775 61.512 62.300 -0.021 0.000 0.905 40 V CB 2.417 34.228 31.823 -0.021 0.000 0.997 40 V HN 0.603 nan 8.190 nan 0.000 0.436 41 I N 4.606 125.151 120.570 -0.042 0.000 2.478 41 I HA 0.493 4.663 4.170 0.000 0.000 0.287 41 I C -0.834 175.230 176.117 -0.089 0.000 1.042 41 I CA -0.300 60.965 61.300 -0.059 0.000 1.067 41 I CB 2.039 40.002 38.000 -0.062 0.000 1.233 41 I HN 0.417 nan 8.210 nan 0.000 0.431 42 I N 5.147 125.663 120.570 -0.090 0.000 2.359 42 I HA 0.367 4.537 4.170 0.000 0.000 0.294 42 I C -0.271 175.757 176.117 -0.148 0.000 0.987 42 I CA -0.169 61.064 61.300 -0.112 0.000 1.225 42 I CB 1.843 39.797 38.000 -0.076 0.000 1.366 42 I HN 0.480 nan 8.210 nan 0.000 0.466 43 T N 5.259 119.674 114.554 -0.232 0.000 2.864 43 T HA 0.282 4.632 4.350 0.000 0.000 0.299 43 T C -0.416 174.187 174.700 -0.162 0.000 1.011 43 T CA -0.650 61.301 62.100 -0.249 0.000 0.975 43 T CB 0.881 69.443 68.868 -0.511 0.000 0.962 43 T HN 0.472 nan 8.240 nan 0.000 0.448 44 E N 3.000 123.154 120.200 -0.078 0.000 2.301 44 E HA 0.439 4.789 4.350 0.000 0.000 0.275 44 E C -0.400 176.204 176.600 0.005 0.000 1.030 44 E CA -0.360 56.015 56.400 -0.042 0.000 0.852 44 E CB 1.023 30.703 29.700 -0.033 0.000 1.060 44 E HN 0.492 nan 8.360 nan 0.000 0.401 45 M N 1.899 121.503 119.600 0.006 0.000 2.364 45 M HA 0.407 4.887 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 -0.745 54.594 55.300 0.065 0.000 0.988 45 M CB 1.985 34.606 32.600 0.034 0.000 1.673 45 M HN 0.478 nan 8.290 nan 0.000 0.441 46 A N 2.706 125.527 122.820 0.001 0.000 2.425 46 A HA 0.258 4.578 4.320 0.000 0.000 0.249 46 A C 0.978 178.548 177.584 -0.023 0.000 1.084 46 A CA -0.406 51.556 52.037 -0.125 0.000 0.781 46 A CB 0.384 19.114 19.000 -0.450 0.000 1.019 46 A HN 0.932 nan 8.150 nan 0.000 0.490 47 K N 2.119 122.515 120.400 -0.007 0.000 2.286 47 K HA -0.163 4.157 4.320 0.000 0.000 0.203 47 K C 1.412 178.062 176.600 0.083 0.000 1.045 47 K CA 1.587 57.910 56.287 0.059 0.000 0.935 47 K CB -0.206 32.315 32.500 0.034 0.000 0.737 47 K HN 0.778 nan 8.250 nan 0.000 0.460 48 G N -0.479 108.336 108.800 0.026 0.000 3.284 48 G HA2 -0.038 3.922 3.960 0.000 0.000 0.236 48 G HA3 -0.038 3.922 3.960 0.000 0.000 0.236 48 G C 0.571 175.619 174.900 0.246 0.000 1.158 48 G CA -0.239 44.909 45.100 0.079 0.000 0.774 48 G HN 0.437 nan 8.290 nan 0.000 0.545 49 H N -1.413 117.721 119.070 0.107 0.000 2.784 49 H HA 0.278 4.834 4.556 0.000 0.000 0.273 49 H C -0.876 174.579 175.328 0.212 0.000 1.112 49 H CA -0.571 55.548 56.048 0.118 0.000 1.162 49 H CB 0.906 30.725 29.762 0.096 0.000 1.586 49 H HN 0.221 nan 8.280 nan 0.000 0.548 50 F N 1.514 121.536 119.950 0.121 0.000 2.507 50 F HA 0.532 5.059 4.527 -0.000 0.000 0.328 50 F C -0.090 175.732 175.800 0.037 0.000 1.136 50 F CA -0.982 57.056 58.000 0.062 0.000 0.930 50 F CB 1.331 40.365 39.000 0.056 0.000 1.166 50 F HN -0.088 nan 8.300 nan 0.000 0.436 51 G N 6.160 114.720 108.800 -0.401 0.000 2.388 51 G HA2 0.651 4.611 3.960 0.000 0.000 0.330 51 G HA3 0.651 4.611 3.960 0.000 0.000 0.330 51 G C -1.534 172.974 174.900 -0.653 0.000 1.142 51 G CA -0.643 44.212 45.100 -0.409 0.000 0.908 51 G HN 0.598 nan 8.290 nan 0.000 0.473 52 I N 1.495 121.793 120.570 -0.454 0.000 2.468 52 I HA 0.426 4.596 4.170 0.000 0.000 0.284 52 I C 0.915 176.921 176.117 -0.185 0.000 1.038 52 I CA -0.069 61.016 61.300 -0.357 0.000 1.083 52 I CB 1.970 39.778 38.000 -0.321 0.000 1.223 52 I HN 0.890 nan 8.210 nan 0.000 0.443 53 G N 3.981 112.698 108.800 -0.139 0.000 2.168 53 G HA2 -0.138 3.822 3.960 0.000 0.000 0.257 53 G HA3 -0.138 3.822 3.960 0.000 0.000 0.257 53 G C 1.014 175.867 174.900 -0.078 0.000 0.997 53 G CA 0.443 45.491 45.100 -0.087 0.000 0.708 53 G HN 1.538 nan 8.290 nan 0.000 0.520 54 G N -1.785 106.959 108.800 -0.094 0.000 2.254 54 G HA2 -0.189 3.771 3.960 0.000 0.000 0.225 54 G HA3 -0.189 3.771 3.960 0.000 0.000 0.225 54 G C 0.122 174.981 174.900 -0.069 0.000 1.003 54 G CA 0.747 45.804 45.100 -0.071 0.000 0.622 54 G HN 0.949 nan 8.290 nan 0.000 0.507 55 E N 0.262 120.414 120.200 -0.080 0.000 2.283 55 E HA 0.623 4.973 4.350 0.000 0.000 0.271 55 E C 0.168 176.716 176.600 -0.086 0.000 1.031 55 E CA -0.853 55.508 56.400 -0.065 0.000 0.868 55 E CB 1.737 31.405 29.700 -0.053 0.000 1.094 55 E HN 0.186 nan 8.360 nan 0.000 0.401 56 L N 1.371 122.565 121.223 -0.048 0.000 2.439 56 L HA 0.061 4.401 4.340 0.000 0.000 0.269 56 L C 1.455 178.310 176.870 -0.026 0.000 1.179 56 L CA 0.593 55.416 54.840 -0.030 0.000 0.828 56 L CB 0.684 42.749 42.059 0.010 0.000 1.106 56 L HN 0.757 nan 8.230 nan 0.000 0.467 57 A N 1.526 124.352 122.820 0.009 0.000 1.940 57 A HA -0.187 4.133 4.320 0.000 0.000 0.219 57 A C 2.207 179.836 177.584 0.076 0.000 1.176 57 A CA 1.898 53.985 52.037 0.083 0.000 0.631 57 A CB -0.841 18.347 19.000 0.314 0.000 0.814 57 A HN 0.900 nan 8.150 nan 0.000 0.446 58 S N 0.150 115.887 115.700 0.062 0.000 2.399 58 S HA -0.108 4.362 4.470 0.000 0.000 0.231 58 S C 1.075 175.690 174.600 0.025 0.000 1.022 58 S CA 1.027 59.252 58.200 0.042 0.000 0.983 58 S CB -0.364 62.855 63.200 0.032 0.000 0.803 58 S HN 0.785 nan 8.310 nan 0.000 0.480 59 K N 0.000 120.410 120.400 0.016 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 0.008 0.000 0.000 59 K CB 0.000 32.502 32.500 0.004 0.000 0.000 59 K HN 0.000 nan 8.250 nan 0.000 0.000