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_L DATA FIRST_RESID 1 DATA SEQUENCE PIAQIHILEG RSDEQKETLI REVSEAISRS LDAPLTSVRV IITEMAKGHF DATA SEQUENCE GIGGELAS 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 31.701 31.700 0.001 0.000 0.726 2 I N 1.150 121.721 120.570 0.001 0.000 2.497 2 I HA 0.657 4.827 4.170 0.001 0.000 0.284 2 I C -0.320 175.797 176.117 0.001 0.000 1.060 2 I CA -0.633 60.667 61.300 -0.000 0.000 1.071 2 I CB 2.011 40.011 38.000 0.000 0.000 1.216 2 I HN 0.555 nan 8.210 nan 0.000 0.442 3 A N 5.957 128.775 122.820 -0.003 0.000 2.304 3 A HA 0.637 4.958 4.320 0.001 0.000 0.323 3 A C -0.643 176.935 177.584 -0.011 0.000 1.195 3 A CA -0.463 51.573 52.037 -0.001 0.000 0.826 3 A CB 1.392 20.390 19.000 -0.003 0.000 1.184 3 A HN 0.726 nan 8.150 nan 0.000 0.496 4 Q N 2.639 122.437 119.800 -0.003 0.000 2.339 4 Q HA 0.583 4.924 4.340 0.001 0.000 0.268 4 Q C -1.687 174.299 176.000 -0.024 0.000 1.027 4 Q CA -0.365 55.418 55.803 -0.033 0.000 0.759 4 Q CB 0.797 29.527 28.738 -0.013 0.000 1.244 4 Q HN 0.704 nan 8.270 nan 0.000 0.464 5 I N 3.077 123.601 120.570 -0.078 0.000 2.359 5 I HA 0.266 4.437 4.170 0.001 0.000 0.294 5 I C -0.646 175.381 176.117 -0.150 0.000 0.987 5 I CA -0.666 60.604 61.300 -0.050 0.000 1.225 5 I CB 1.308 39.283 38.000 -0.041 0.000 1.366 5 I HN 0.595 nan 8.210 nan 0.000 0.466 6 H N 6.398 125.425 119.070 -0.070 0.000 2.581 6 H HA 0.602 5.158 4.556 0.001 0.000 0.308 6 H C -0.442 174.786 175.328 -0.167 0.000 1.040 6 H CA -0.426 55.556 56.048 -0.110 0.000 1.231 6 H CB 0.888 30.576 29.762 -0.123 0.000 1.396 6 H HN 0.473 nan 8.280 nan 0.000 0.467 7 I N 0.218 120.739 120.570 -0.082 0.000 2.785 7 I HA 0.444 4.615 4.170 0.001 0.000 0.302 7 I C -0.870 175.172 176.117 -0.125 0.000 1.069 7 I CA -1.259 59.973 61.300 -0.114 0.000 1.045 7 I CB 1.991 39.946 38.000 -0.076 0.000 1.236 7 I HN 0.310 nan 8.210 nan 0.000 0.429 8 L N 3.506 124.648 121.223 -0.134 0.000 2.426 8 L HA 0.193 4.534 4.340 0.001 0.000 0.271 8 L C 0.856 177.698 176.870 -0.047 0.000 1.169 8 L CA -0.181 54.606 54.840 -0.087 0.000 0.836 8 L CB 0.668 42.698 42.059 -0.047 0.000 1.112 8 L HN 0.760 nan 8.230 nan 0.000 0.465 9 E N 2.320 122.501 120.200 -0.033 0.000 2.437 9 E HA 0.177 4.528 4.350 0.001 0.000 0.263 9 E C 0.650 177.237 176.600 -0.020 0.000 1.030 9 E CA 0.417 56.801 56.400 -0.027 0.000 0.934 9 E CB 0.660 30.344 29.700 -0.028 0.000 0.943 9 E HN 0.813 nan 8.360 nan 0.000 0.444 10 G N 2.785 111.574 108.800 -0.019 0.000 2.551 10 G HA2 -0.156 3.805 3.960 0.001 0.000 0.186 10 G HA3 -0.156 3.805 3.960 0.001 0.000 0.186 10 G C 0.123 175.015 174.900 -0.013 0.000 1.002 10 G CA -0.437 44.655 45.100 -0.013 0.000 0.723 10 G HN 0.445 nan 8.290 nan 0.000 0.481 11 R N 1.534 122.025 120.500 -0.016 0.000 2.637 11 R HA 0.601 4.942 4.340 0.001 0.000 0.269 11 R C 0.878 177.169 176.300 -0.014 0.000 1.089 11 R CA 0.445 56.536 56.100 -0.015 0.000 1.177 11 R CB 0.740 31.029 30.300 -0.018 0.000 1.091 11 R HN 0.568 nan 8.270 nan 0.000 0.540 12 S N -0.438 115.255 115.700 -0.012 0.000 2.669 12 S HA 0.106 4.577 4.470 0.001 0.000 0.270 12 S C 0.437 175.029 174.600 -0.013 0.000 1.225 12 S CA -0.716 57.477 58.200 -0.011 0.000 0.991 12 S CB 0.997 64.192 63.200 -0.009 0.000 0.987 12 S HN 0.419 nan 8.310 nan 0.000 0.552 13 D N 0.867 121.260 120.400 -0.012 0.000 2.144 13 D HA -0.037 4.603 4.640 0.001 0.000 0.199 13 D C 1.759 178.052 176.300 -0.012 0.000 0.984 13 D CA 1.380 55.373 54.000 -0.012 0.000 0.834 13 D CB -0.294 40.499 40.800 -0.011 0.000 0.955 13 D HN 0.714 nan 8.370 nan 0.000 0.465 14 E N 0.327 120.521 120.200 -0.010 0.000 2.106 14 E HA -0.117 4.233 4.350 0.001 0.000 0.192 14 E C 2.027 178.621 176.600 -0.010 0.000 0.984 14 E CA 0.641 57.035 56.400 -0.009 0.000 0.806 14 E CB -0.164 29.532 29.700 -0.007 0.000 0.750 14 E HN 0.339 nan 8.360 nan 0.000 0.458 15 Q N 0.406 120.200 119.800 -0.010 0.000 2.124 15 Q HA -0.104 4.237 4.340 0.001 0.000 0.202 15 Q C 1.743 177.735 176.000 -0.014 0.000 0.977 15 Q CA 1.194 56.990 55.803 -0.011 0.000 0.850 15 Q CB 0.063 28.794 28.738 -0.011 0.000 0.901 15 Q HN 0.191 nan 8.270 nan 0.000 0.429 16 K N 0.083 120.474 120.400 -0.016 0.000 2.228 16 K HA -0.109 4.212 4.320 0.001 0.000 0.202 16 K C 1.784 178.373 176.600 -0.018 0.000 1.051 16 K CA 0.675 56.949 56.287 -0.020 0.000 0.960 16 K CB 0.094 32.580 32.500 -0.024 0.000 0.743 16 K HN 0.211 nan 8.250 nan 0.000 0.458 17 E N 0.642 120.833 120.200 -0.015 0.000 2.152 17 E HA -0.112 4.239 4.350 0.001 0.000 0.192 17 E C 1.435 178.028 176.600 -0.012 0.000 0.983 17 E CA 1.031 57.423 56.400 -0.013 0.000 0.818 17 E CB 0.254 29.947 29.700 -0.011 0.000 0.758 17 E HN 0.102 nan 8.360 nan 0.000 0.467 18 T N 1.299 115.847 114.554 -0.011 0.000 2.770 18 T HA -0.127 4.224 4.350 0.001 0.000 0.263 18 T C 1.753 176.447 174.700 -0.010 0.000 1.039 18 T CA 0.972 63.067 62.100 -0.009 0.000 1.142 18 T CB -0.220 68.644 68.868 -0.008 0.000 0.868 18 T HN 0.126 nan 8.240 nan 0.000 0.435 19 L N 1.214 122.429 121.223 -0.013 0.000 2.012 19 L HA -0.013 4.327 4.340 0.001 0.000 0.210 19 L C 2.124 178.985 176.870 -0.014 0.000 1.073 19 L CA 1.665 56.497 54.840 -0.014 0.000 0.748 19 L CB -0.624 41.424 42.059 -0.018 0.000 0.891 19 L HN 0.281 nan 8.230 nan 0.000 0.431 20 I N -0.600 119.960 120.570 -0.016 0.000 2.361 20 I HA -0.290 3.881 4.170 0.001 0.000 0.251 20 I C 2.724 178.833 176.117 -0.012 0.000 1.133 20 I CA 1.576 62.866 61.300 -0.016 0.000 1.413 20 I CB -0.299 37.690 38.000 -0.018 0.000 1.073 20 I HN 0.407 nan 8.210 nan 0.000 0.424 21 R N 0.908 121.402 120.500 -0.010 0.000 2.062 21 R HA -0.120 4.221 4.340 0.001 0.000 0.226 21 R C 2.097 178.393 176.300 -0.007 0.000 1.125 21 R CA 1.147 57.242 56.100 -0.008 0.000 0.966 21 R CB -0.240 30.056 30.300 -0.007 0.000 0.861 21 R HN 0.151 nan 8.270 nan 0.000 0.433 22 E N 0.771 120.967 120.200 -0.007 0.000 2.023 22 E HA -0.158 4.193 4.350 0.001 0.000 0.196 22 E C 2.184 178.781 176.600 -0.005 0.000 1.003 22 E CA 1.634 58.031 56.400 -0.005 0.000 0.809 22 E CB -0.476 29.221 29.700 -0.005 0.000 0.755 22 E HN 0.248 nan 8.360 nan 0.000 0.449 23 V N 1.392 121.303 119.914 -0.006 0.000 2.392 23 V HA -0.222 3.899 4.120 0.001 0.000 0.249 23 V C 2.461 178.552 176.094 -0.005 0.000 1.059 23 V CA 1.768 64.065 62.300 -0.005 0.000 1.051 23 V CB -0.465 31.354 31.823 -0.008 0.000 0.658 23 V HN 0.176 nan 8.190 nan 0.000 0.455 24 S N -0.808 114.888 115.700 -0.006 0.000 2.383 24 S HA -0.203 4.268 4.470 0.001 0.000 0.227 24 S C 1.959 176.556 174.600 -0.004 0.000 1.026 24 S CA 1.540 59.736 58.200 -0.006 0.000 0.981 24 S CB -0.145 63.051 63.200 -0.007 0.000 0.818 24 S HN 0.693 nan 8.310 nan 0.000 0.472 25 E N 0.912 121.110 120.200 -0.004 0.000 2.072 25 E HA 0.031 4.381 4.350 0.001 0.000 0.190 25 E C 2.320 178.919 176.600 -0.002 0.000 0.982 25 E CA 0.782 57.181 56.400 -0.003 0.000 0.803 25 E CB -0.221 29.477 29.700 -0.002 0.000 0.755 25 E HN 0.464 nan 8.360 nan 0.000 0.453 26 A N 1.008 123.827 122.820 -0.001 0.000 1.917 26 A HA -0.215 4.106 4.320 0.001 0.000 0.219 26 A C 2.141 179.725 177.584 0.000 0.000 1.182 26 A CA 1.250 53.287 52.037 -0.000 0.000 0.633 26 A CB -0.613 18.387 19.000 0.000 0.000 0.819 26 A HN 0.184 nan 8.150 nan 0.000 0.448 27 I N -1.296 119.274 120.570 -0.000 0.000 2.233 27 I HA -0.174 3.997 4.170 0.001 0.000 0.243 27 I C 2.831 178.948 176.117 0.000 0.000 1.093 27 I CA 1.332 62.632 61.300 0.000 0.000 1.380 27 I CB -0.337 37.663 38.000 -0.000 0.000 1.067 27 I HN 0.413 nan 8.210 nan 0.000 0.413 28 S N 1.189 116.888 115.700 -0.001 0.000 2.353 28 S HA -0.263 4.208 4.470 0.001 0.000 0.222 28 S C 2.264 176.864 174.600 -0.000 0.000 1.035 28 S CA 2.047 60.246 58.200 -0.001 0.000 1.025 28 S CB -0.270 62.929 63.200 -0.001 0.000 0.902 28 S HN 0.456 nan 8.310 nan 0.000 0.440 29 R N -0.025 120.475 120.500 -0.000 0.000 2.115 29 R HA 0.125 4.466 4.340 0.001 0.000 0.226 29 R C 2.247 178.547 176.300 0.001 0.000 1.100 29 R CA 1.670 57.770 56.100 0.000 0.000 0.980 29 R CB -0.743 29.557 30.300 0.000 0.000 0.875 29 R HN 0.286 nan 8.270 nan 0.000 0.445 30 S N 0.762 116.462 115.700 0.001 0.000 2.402 30 S HA 0.085 4.556 4.470 0.001 0.000 0.229 30 S C 1.547 176.148 174.600 0.002 0.000 1.021 30 S CA 0.959 59.160 58.200 0.002 0.000 0.974 30 S CB 0.049 63.250 63.200 0.002 0.000 0.800 30 S HN 0.351 nan 8.310 nan 0.000 0.484 31 L N 0.416 121.640 121.223 0.001 0.000 2.693 31 L HA 0.284 4.625 4.340 0.001 0.000 0.235 31 L C 0.142 177.012 176.870 0.001 0.000 1.127 31 L CA -0.029 54.812 54.840 0.002 0.000 0.914 31 L CB 0.024 42.084 42.059 0.002 0.000 1.193 31 L HN 0.076 nan 8.230 nan 0.000 0.502 32 D N 1.598 121.999 120.400 0.001 0.000 2.772 32 D HA -0.165 4.476 4.640 0.001 0.000 0.233 32 D C 0.233 176.533 176.300 0.000 0.000 1.143 32 D CA 0.879 54.880 54.000 0.001 0.000 0.700 32 D CB -0.200 40.600 40.800 0.001 0.000 1.076 32 D HN 0.400 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 0.659 4.980 4.320 0.001 0.000 0.328 33 A C -2.226 175.358 177.584 -0.001 0.000 1.158 33 A CA -1.113 50.923 52.037 -0.000 0.000 0.821 33 A CB 1.098 20.098 19.000 0.000 0.000 1.170 33 A HN 0.023 nan 8.150 nan 0.000 0.490 34 P HA 0.015 nan 4.420 nan 0.000 0.267 34 P C 0.806 178.105 177.300 -0.002 0.000 1.209 34 P CA -0.175 62.924 63.100 -0.001 0.000 0.763 34 P CB 0.703 32.402 31.700 -0.001 0.000 0.816 35 L N 4.553 125.775 121.223 -0.002 0.000 2.081 35 L HA -0.208 4.133 4.340 0.001 0.000 0.212 35 L C 2.528 179.397 176.870 -0.003 0.000 1.080 35 L CA 2.829 57.668 54.840 -0.002 0.000 0.754 35 L CB -1.491 40.567 42.059 -0.003 0.000 0.893 35 L HN 0.525 nan 8.230 nan 0.000 0.433 36 T N -3.408 111.144 114.554 -0.003 0.000 2.946 36 T HA -0.146 4.205 4.350 0.001 0.000 0.271 36 T C 1.830 176.529 174.700 -0.003 0.000 1.104 36 T CA 1.460 63.558 62.100 -0.003 0.000 1.114 36 T CB -0.579 68.288 68.868 -0.003 0.000 0.867 36 T HN 0.586 nan 8.240 nan 0.000 0.513 37 S N 0.019 115.717 115.700 -0.003 0.000 2.503 37 S HA 0.254 4.725 4.470 0.001 0.000 0.217 37 S C 0.604 175.202 174.600 -0.003 0.000 0.999 37 S CA -0.362 57.837 58.200 -0.002 0.000 0.914 37 S CB -0.343 62.856 63.200 -0.002 0.000 0.782 37 S HN 0.349 nan 8.310 nan 0.000 0.520 38 V N 3.361 123.273 119.914 -0.003 0.000 2.572 38 V HA 0.337 4.458 4.120 0.001 0.000 0.291 38 V C 0.316 176.407 176.094 -0.006 0.000 1.039 38 V CA -0.066 62.232 62.300 -0.004 0.000 1.055 38 V CB 0.256 32.077 31.823 -0.004 0.000 0.969 38 V HN 0.404 nan 8.190 nan 0.000 0.482 39 R N 3.554 124.050 120.500 -0.006 0.000 2.476 39 R HA 0.635 4.975 4.340 0.001 0.000 0.305 39 R C -1.480 174.812 176.300 -0.012 0.000 0.965 39 R CA -0.552 55.543 56.100 -0.009 0.000 0.867 39 R CB 2.107 32.403 30.300 -0.008 0.000 1.176 39 R HN 0.510 nan 8.270 nan 0.000 0.447 40 V N 4.890 124.795 119.914 -0.016 0.000 2.628 40 V HA 0.593 4.714 4.120 0.001 0.000 0.306 40 V C 0.102 176.178 176.094 -0.031 0.000 1.045 40 V CA -0.766 61.521 62.300 -0.022 0.000 0.905 40 V CB 2.375 34.185 31.823 -0.021 0.000 0.997 40 V HN 0.603 nan 8.190 nan 0.000 0.436 41 I N 4.707 125.252 120.570 -0.043 0.000 2.478 41 I HA 0.486 4.656 4.170 0.001 0.000 0.287 41 I C -0.812 175.250 176.117 -0.091 0.000 1.042 41 I CA -0.282 60.982 61.300 -0.060 0.000 1.067 41 I CB 1.999 39.962 38.000 -0.061 0.000 1.233 41 I HN 0.424 nan 8.210 nan 0.000 0.431 42 I N 5.230 125.746 120.570 -0.091 0.000 2.359 42 I HA 0.372 4.543 4.170 0.001 0.000 0.294 42 I C -0.241 175.786 176.117 -0.150 0.000 0.987 42 I CA -0.158 61.072 61.300 -0.115 0.000 1.225 42 I CB 1.808 39.761 38.000 -0.078 0.000 1.366 42 I HN 0.475 nan 8.210 nan 0.000 0.466 43 T N 5.202 119.615 114.554 -0.234 0.000 2.847 43 T HA 0.285 4.636 4.350 0.001 0.000 0.291 43 T C -0.450 174.153 174.700 -0.161 0.000 0.998 43 T CA -0.668 61.285 62.100 -0.245 0.000 0.967 43 T CB 0.975 69.544 68.868 -0.499 0.000 0.954 43 T HN 0.470 nan 8.240 nan 0.000 0.441 44 E N 3.019 123.173 120.200 -0.077 0.000 2.301 44 E HA 0.449 4.800 4.350 0.001 0.000 0.275 44 E C -0.441 176.162 176.600 0.004 0.000 1.030 44 E CA -0.389 55.985 56.400 -0.043 0.000 0.852 44 E CB 1.075 30.754 29.700 -0.034 0.000 1.060 44 E HN 0.495 nan 8.360 nan 0.000 0.401 45 M N 1.892 121.493 119.600 0.002 0.000 2.364 45 M HA 0.410 4.891 4.480 0.001 0.000 0.334 45 M C -0.341 175.974 176.300 0.025 0.000 1.107 45 M CA -0.745 54.590 55.300 0.059 0.000 0.988 45 M CB 1.988 34.607 32.600 0.033 0.000 1.673 45 M HN 0.471 nan 8.290 nan 0.000 0.441 46 A N 2.658 125.474 122.820 -0.006 0.000 2.425 46 A HA 0.250 4.571 4.320 0.001 0.000 0.249 46 A C 0.986 178.551 177.584 -0.032 0.000 1.084 46 A CA -0.400 51.560 52.037 -0.129 0.000 0.781 46 A CB 0.372 19.104 19.000 -0.448 0.000 1.019 46 A HN 0.932 nan 8.150 nan 0.000 0.490 47 K N 2.139 122.531 120.400 -0.013 0.000 2.286 47 K HA -0.166 4.154 4.320 0.001 0.000 0.203 47 K C 1.403 178.049 176.600 0.077 0.000 1.045 47 K CA 1.604 57.924 56.287 0.054 0.000 0.935 47 K CB -0.217 32.301 32.500 0.030 0.000 0.737 47 K HN 0.779 nan 8.250 nan 0.000 0.460 48 G N -0.486 108.323 108.800 0.015 0.000 3.284 48 G HA2 -0.031 3.930 3.960 0.001 0.000 0.236 48 G HA3 -0.031 3.930 3.960 0.001 0.000 0.236 48 G C 0.533 175.568 174.900 0.225 0.000 1.158 48 G CA -0.251 44.889 45.100 0.067 0.000 0.774 48 G HN 0.436 nan 8.290 nan 0.000 0.545 49 H N -1.366 117.767 119.070 0.106 0.000 2.784 49 H HA 0.282 4.838 4.556 0.001 0.000 0.273 49 H C -0.920 174.531 175.328 0.205 0.000 1.112 49 H CA -0.570 55.547 56.048 0.115 0.000 1.162 49 H CB 0.901 30.720 29.762 0.094 0.000 1.586 49 H HN 0.214 nan 8.280 nan 0.000 0.548 50 F N 1.529 121.551 119.950 0.120 0.000 2.499 50 F HA 0.525 5.053 4.527 0.001 0.000 0.333 50 F C -0.083 175.740 175.800 0.037 0.000 1.138 50 F CA -0.973 57.065 58.000 0.063 0.000 0.945 50 F CB 1.297 40.330 39.000 0.055 0.000 1.181 50 F HN -0.080 nan 8.300 nan 0.000 0.435 51 G N 6.216 114.788 108.800 -0.381 0.000 2.388 51 G HA2 0.647 4.608 3.960 0.001 0.000 0.330 51 G HA3 0.647 4.608 3.960 0.001 0.000 0.330 51 G C -1.490 173.042 174.900 -0.613 0.000 1.142 51 G CA -0.627 44.239 45.100 -0.389 0.000 0.908 51 G HN 0.591 nan 8.290 nan 0.000 0.473 52 I N 1.543 121.855 120.570 -0.430 0.000 2.468 52 I HA 0.430 4.601 4.170 0.001 0.000 0.284 52 I C 0.937 176.948 176.117 -0.177 0.000 1.038 52 I CA -0.067 61.028 61.300 -0.342 0.000 1.083 52 I CB 1.970 39.785 38.000 -0.308 0.000 1.223 52 I HN 0.883 nan 8.210 nan 0.000 0.443 53 G N 3.990 112.709 108.800 -0.134 0.000 2.166 53 G HA2 -0.148 3.813 3.960 0.001 0.000 0.260 53 G HA3 -0.148 3.813 3.960 0.001 0.000 0.260 53 G C 1.010 175.865 174.900 -0.075 0.000 0.986 53 G CA 0.427 45.476 45.100 -0.084 0.000 0.683 53 G HN 1.534 nan 8.290 nan 0.000 0.527 54 G N -1.780 106.965 108.800 -0.092 0.000 2.254 54 G HA2 -0.184 3.777 3.960 0.001 0.000 0.225 54 G HA3 -0.184 3.777 3.960 0.001 0.000 0.225 54 G C 0.128 174.988 174.900 -0.066 0.000 1.003 54 G CA 0.749 45.808 45.100 -0.069 0.000 0.622 54 G HN 0.926 nan 8.290 nan 0.000 0.507 55 E N 0.203 120.357 120.200 -0.077 0.000 2.283 55 E HA 0.628 4.979 4.350 0.001 0.000 0.271 55 E C 0.172 176.725 176.600 -0.079 0.000 1.031 55 E CA -0.833 55.530 56.400 -0.062 0.000 0.868 55 E CB 1.653 31.323 29.700 -0.050 0.000 1.094 55 E HN 0.184 nan 8.360 nan 0.000 0.401 56 L N 1.262 122.460 121.223 -0.043 0.000 2.439 56 L HA 0.076 4.417 4.340 0.001 0.000 0.269 56 L C 1.433 178.292 176.870 -0.019 0.000 1.179 56 L CA 0.579 55.405 54.840 -0.024 0.000 0.828 56 L CB 0.712 42.779 42.059 0.012 0.000 1.106 56 L HN 0.749 nan 8.230 nan 0.000 0.467 57 A N 1.721 124.553 122.820 0.019 0.000 1.933 57 A HA -0.088 4.233 4.320 0.001 0.000 0.218 57 A C 1.427 179.058 177.584 0.078 0.000 1.175 57 A CA 1.389 53.481 52.037 0.091 0.000 0.628 57 A CB -0.811 18.379 19.000 0.317 0.000 0.814 57 A HN 0.817 nan 8.150 nan 0.000 0.444 58 S N 0.000 115.738 115.700 0.063 0.000 2.498 58 S HA 0.000 4.471 4.470 0.001 0.000 0.327 58 S CA 0.000 58.225 58.200 0.041 0.000 1.107 58 S CB 0.000 63.219 63.200 0.031 0.000 0.593 58 S HN 0.000 nan 8.310 nan 0.000 0.517