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_A 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 31.701 31.700 0.001 0.000 0.726 2 I N 1.189 121.760 120.570 0.001 0.000 2.468 2 I HA 0.682 4.852 4.170 0.000 0.000 0.285 2 I C -0.315 175.802 176.117 0.001 0.000 1.039 2 I CA -0.657 60.642 61.300 -0.000 0.000 1.074 2 I CB 2.057 40.057 38.000 0.000 0.000 1.228 2 I HN 0.557 nan 8.210 nan 0.000 0.436 3 A N 5.996 128.814 122.820 -0.002 0.000 2.318 3 A HA 0.634 4.954 4.320 0.000 0.000 0.324 3 A C -0.722 176.857 177.584 -0.009 0.000 1.170 3 A CA -0.491 51.546 52.037 -0.001 0.000 0.810 3 A CB 1.478 20.477 19.000 -0.002 0.000 1.198 3 A HN 0.724 nan 8.150 nan 0.000 0.484 4 Q N 2.500 122.300 119.800 -0.001 0.000 2.357 4 Q HA 0.590 4.930 4.340 0.000 0.000 0.266 4 Q C -1.684 174.309 176.000 -0.011 0.000 1.021 4 Q CA -0.377 55.411 55.803 -0.024 0.000 0.784 4 Q CB 0.835 29.570 28.738 -0.005 0.000 1.243 4 Q HN 0.702 nan 8.270 nan 0.000 0.465 5 I N 3.464 123.996 120.570 -0.063 0.000 2.336 5 I HA 0.264 4.434 4.170 0.000 0.000 0.292 5 I C -0.176 175.868 176.117 -0.121 0.000 0.991 5 I CA -0.589 60.687 61.300 -0.039 0.000 1.227 5 I CB 1.198 39.176 38.000 -0.037 0.000 1.366 5 I HN 0.490 nan 8.210 nan 0.000 0.466 6 H N 7.428 126.455 119.070 -0.072 0.000 2.556 6 H HA 0.544 5.100 4.556 0.000 0.000 0.310 6 H C -0.496 174.733 175.328 -0.165 0.000 1.057 6 H CA -0.341 55.639 56.048 -0.113 0.000 1.264 6 H CB 1.469 31.152 29.762 -0.131 0.000 1.404 6 H HN 0.539 nan 8.280 nan 0.000 0.462 7 I N 0.649 121.170 120.570 -0.083 0.000 2.785 7 I HA 0.407 4.577 4.170 0.000 0.000 0.302 7 I C -0.729 175.317 176.117 -0.119 0.000 1.069 7 I CA -1.186 60.048 61.300 -0.110 0.000 1.045 7 I CB 2.158 40.115 38.000 -0.072 0.000 1.236 7 I HN 0.268 nan 8.210 nan 0.000 0.429 8 L N 3.675 124.822 121.223 -0.126 0.000 2.426 8 L HA 0.183 4.523 4.340 0.000 0.000 0.271 8 L C 0.885 177.729 176.870 -0.044 0.000 1.169 8 L CA -0.148 54.644 54.840 -0.080 0.000 0.836 8 L CB 0.587 42.625 42.059 -0.036 0.000 1.112 8 L HN 0.754 nan 8.230 nan 0.000 0.465 9 E N 2.196 122.377 120.200 -0.032 0.000 2.437 9 E HA 0.190 4.540 4.350 0.000 0.000 0.263 9 E C 0.673 177.261 176.600 -0.019 0.000 1.030 9 E CA 0.395 56.778 56.400 -0.027 0.000 0.934 9 E CB 0.658 30.340 29.700 -0.029 0.000 0.943 9 E HN 0.809 nan 8.360 nan 0.000 0.444 10 G N 2.767 111.556 108.800 -0.018 0.000 2.551 10 G HA2 -0.158 3.802 3.960 0.000 0.000 0.186 10 G HA3 -0.158 3.802 3.960 0.000 0.000 0.186 10 G C 0.117 175.009 174.900 -0.012 0.000 1.002 10 G CA -0.425 44.667 45.100 -0.013 0.000 0.723 10 G HN 0.449 nan 8.290 nan 0.000 0.481 11 R N 1.549 122.040 120.500 -0.015 0.000 2.637 11 R HA 0.594 4.934 4.340 0.000 0.000 0.269 11 R C 0.889 177.181 176.300 -0.014 0.000 1.089 11 R CA 0.442 56.534 56.100 -0.014 0.000 1.177 11 R CB 0.751 31.041 30.300 -0.017 0.000 1.091 11 R HN 0.573 nan 8.270 nan 0.000 0.540 12 S N -0.367 115.326 115.700 -0.011 0.000 2.669 12 S HA 0.097 4.567 4.470 0.000 0.000 0.270 12 S C 0.450 175.043 174.600 -0.012 0.000 1.225 12 S CA -0.710 57.483 58.200 -0.011 0.000 0.991 12 S CB 0.972 64.167 63.200 -0.008 0.000 0.987 12 S HN 0.422 nan 8.310 nan 0.000 0.552 13 D N 0.921 121.314 120.400 -0.012 0.000 2.144 13 D HA -0.048 4.592 4.640 0.000 0.000 0.199 13 D C 1.781 178.074 176.300 -0.012 0.000 0.984 13 D CA 1.443 55.436 54.000 -0.012 0.000 0.834 13 D CB -0.328 40.466 40.800 -0.011 0.000 0.955 13 D HN 0.721 nan 8.370 nan 0.000 0.465 14 E N 0.368 120.563 120.200 -0.010 0.000 2.106 14 E HA -0.131 4.219 4.350 0.000 0.000 0.192 14 E C 2.037 178.632 176.600 -0.009 0.000 0.984 14 E CA 0.682 57.077 56.400 -0.009 0.000 0.806 14 E CB -0.170 29.526 29.700 -0.007 0.000 0.750 14 E HN 0.346 nan 8.360 nan 0.000 0.458 15 Q N 0.358 120.152 119.800 -0.010 0.000 2.119 15 Q HA -0.097 4.243 4.340 0.000 0.000 0.201 15 Q C 1.749 177.741 176.000 -0.013 0.000 0.972 15 Q CA 1.173 56.970 55.803 -0.010 0.000 0.847 15 Q CB 0.076 28.808 28.738 -0.010 0.000 0.903 15 Q HN 0.191 nan 8.270 nan 0.000 0.433 16 K N 0.096 120.487 120.400 -0.016 0.000 2.228 16 K HA -0.110 4.210 4.320 0.000 0.000 0.202 16 K C 1.807 178.397 176.600 -0.018 0.000 1.051 16 K CA 0.688 56.964 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 0.206 nan 8.250 nan 0.000 0.458 17 E N 0.704 120.895 120.200 -0.015 0.000 2.106 17 E HA -0.129 4.221 4.350 0.000 0.000 0.192 17 E C 1.467 178.060 176.600 -0.012 0.000 0.984 17 E CA 1.131 57.523 56.400 -0.013 0.000 0.806 17 E CB 0.220 29.913 29.700 -0.011 0.000 0.750 17 E HN 0.119 nan 8.360 nan 0.000 0.458 18 T N 1.355 115.902 114.554 -0.011 0.000 2.737 18 T HA -0.145 4.205 4.350 0.000 0.000 0.265 18 T C 1.771 176.465 174.700 -0.010 0.000 1.038 18 T CA 1.064 63.159 62.100 -0.009 0.000 1.144 18 T CB -0.258 68.606 68.868 -0.008 0.000 0.866 18 T HN 0.131 nan 8.240 nan 0.000 0.434 19 L N 1.145 122.361 121.223 -0.012 0.000 2.012 19 L HA -0.031 4.309 4.340 0.000 0.000 0.210 19 L C 2.144 179.006 176.870 -0.014 0.000 1.073 19 L CA 1.651 56.484 54.840 -0.013 0.000 0.748 19 L CB -0.620 41.428 42.059 -0.017 0.000 0.891 19 L HN 0.285 nan 8.230 nan 0.000 0.431 20 I N -0.596 119.964 120.570 -0.016 0.000 2.286 20 I HA -0.306 3.864 4.170 0.000 0.000 0.248 20 I C 2.743 178.853 176.117 -0.012 0.000 1.115 20 I CA 1.650 62.941 61.300 -0.016 0.000 1.392 20 I CB -0.316 37.674 38.000 -0.017 0.000 1.065 20 I HN 0.400 nan 8.210 nan 0.000 0.418 21 R N 0.963 121.457 120.500 -0.010 0.000 2.062 21 R HA -0.143 4.197 4.340 0.000 0.000 0.229 21 R C 2.100 178.396 176.300 -0.006 0.000 1.128 21 R CA 1.300 57.395 56.100 -0.008 0.000 0.960 21 R CB -0.244 30.052 30.300 -0.007 0.000 0.855 21 R HN 0.187 nan 8.270 nan 0.000 0.432 22 E N 0.691 120.887 120.200 -0.006 0.000 2.017 22 E HA -0.149 4.201 4.350 0.000 0.000 0.193 22 E C 2.198 178.796 176.600 -0.004 0.000 0.997 22 E CA 1.590 57.987 56.400 -0.005 0.000 0.804 22 E CB -0.442 29.255 29.700 -0.004 0.000 0.757 22 E HN 0.251 nan 8.360 nan 0.000 0.448 23 V N 1.443 121.354 119.914 -0.005 0.000 2.392 23 V HA -0.226 3.894 4.120 0.000 0.000 0.249 23 V C 2.461 178.552 176.094 -0.004 0.000 1.059 23 V CA 1.807 64.104 62.300 -0.005 0.000 1.051 23 V CB -0.500 31.319 31.823 -0.007 0.000 0.658 23 V HN 0.178 nan 8.190 nan 0.000 0.455 24 S N -0.776 114.921 115.700 -0.006 0.000 2.382 24 S HA -0.218 4.252 4.470 0.000 0.000 0.228 24 S C 1.954 176.552 174.600 -0.004 0.000 1.027 24 S CA 1.603 59.800 58.200 -0.005 0.000 0.991 24 S CB -0.179 63.018 63.200 -0.006 0.000 0.823 24 S HN 0.695 nan 8.310 nan 0.000 0.469 25 E N 0.868 121.066 120.200 -0.003 0.000 2.112 25 E HA 0.051 4.401 4.350 0.000 0.000 0.190 25 E C 2.304 178.904 176.600 -0.001 0.000 0.979 25 E CA 0.754 57.152 56.400 -0.002 0.000 0.814 25 E CB -0.208 29.491 29.700 -0.002 0.000 0.762 25 E HN 0.469 nan 8.360 nan 0.000 0.460 26 A N 0.939 123.758 122.820 -0.001 0.000 1.940 26 A HA -0.197 4.123 4.320 0.000 0.000 0.219 26 A C 2.123 179.707 177.584 0.001 0.000 1.176 26 A CA 1.160 53.197 52.037 0.000 0.000 0.631 26 A CB -0.545 18.455 19.000 0.000 0.000 0.814 26 A HN 0.175 nan 8.150 nan 0.000 0.446 27 I N -1.372 119.198 120.570 0.000 0.000 2.233 27 I HA -0.163 4.007 4.170 0.000 0.000 0.243 27 I C 2.821 178.938 176.117 0.000 0.000 1.093 27 I CA 1.270 62.571 61.300 0.001 0.000 1.380 27 I CB -0.325 37.675 38.000 0.000 0.000 1.067 27 I HN 0.405 nan 8.210 nan 0.000 0.413 28 S N 1.238 116.938 115.700 -0.000 0.000 2.353 28 S HA -0.268 4.202 4.470 0.000 0.000 0.222 28 S C 2.269 176.869 174.600 -0.000 0.000 1.035 28 S CA 2.095 60.295 58.200 -0.000 0.000 1.025 28 S CB -0.277 62.922 63.200 -0.001 0.000 0.902 28 S HN 0.452 nan 8.310 nan 0.000 0.440 29 R N 0.015 120.515 120.500 0.000 0.000 2.115 29 R HA 0.110 4.450 4.340 0.000 0.000 0.226 29 R C 2.249 178.549 176.300 0.001 0.000 1.100 29 R CA 1.699 57.800 56.100 0.000 0.000 0.980 29 R CB -0.749 29.552 30.300 0.000 0.000 0.875 29 R HN 0.290 nan 8.270 nan 0.000 0.445 30 S N 0.794 116.494 115.700 0.001 0.000 2.383 30 S HA 0.076 4.546 4.470 0.000 0.000 0.227 30 S C 1.566 176.167 174.600 0.002 0.000 1.026 30 S CA 0.987 59.188 58.200 0.002 0.000 0.981 30 S CB 0.038 63.240 63.200 0.002 0.000 0.818 30 S HN 0.350 nan 8.310 nan 0.000 0.472 31 L N 0.460 121.684 121.223 0.002 0.000 2.693 31 L HA 0.271 4.611 4.340 0.000 0.000 0.235 31 L C 0.156 177.027 176.870 0.001 0.000 1.127 31 L CA -0.021 54.820 54.840 0.002 0.000 0.914 31 L CB -0.001 42.059 42.059 0.002 0.000 1.193 31 L HN 0.088 nan 8.230 nan 0.000 0.502 32 D N 1.608 122.009 120.400 0.001 0.000 2.772 32 D HA -0.166 4.474 4.640 0.000 0.000 0.233 32 D C 0.231 176.531 176.300 0.000 0.000 1.143 32 D CA 0.874 54.874 54.000 0.001 0.000 0.700 32 D CB -0.198 40.603 40.800 0.001 0.000 1.076 32 D HN 0.400 nan 8.370 nan 0.000 0.430 33 A N 0.725 123.546 122.820 0.000 0.000 2.312 33 A HA 0.674 4.994 4.320 0.000 0.000 0.328 33 A C -2.246 175.338 177.584 -0.000 0.000 1.158 33 A CA -1.104 50.933 52.037 0.000 0.000 0.821 33 A CB 1.132 20.132 19.000 0.000 0.000 1.170 33 A HN 0.035 nan 8.150 nan 0.000 0.490 34 P HA 0.042 nan 4.420 nan 0.000 0.267 34 P C 0.788 178.087 177.300 -0.001 0.000 1.209 34 P CA -0.217 62.882 63.100 -0.001 0.000 0.763 34 P CB 0.783 32.483 31.700 -0.001 0.000 0.816 35 L N 4.517 125.739 121.223 -0.002 0.000 2.051 35 L HA -0.211 4.129 4.340 0.000 0.000 0.214 35 L C 2.537 179.406 176.870 -0.003 0.000 1.076 35 L CA 2.863 57.701 54.840 -0.002 0.000 0.758 35 L CB -1.526 40.532 42.059 -0.002 0.000 0.890 35 L HN 0.533 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 -0.147 4.203 4.350 0.000 0.000 0.271 36 T C 1.791 176.489 174.700 -0.003 0.000 1.104 36 T CA 1.455 63.553 62.100 -0.003 0.000 1.114 36 T CB -0.587 68.279 68.868 -0.002 0.000 0.867 36 T HN 0.586 nan 8.240 nan 0.000 0.513 37 S N -0.134 115.565 115.700 -0.002 0.000 2.524 37 S HA 0.278 4.748 4.470 0.000 0.000 0.216 37 S C 0.559 175.157 174.600 -0.003 0.000 0.987 37 S CA -0.419 57.779 58.200 -0.002 0.000 0.909 37 S CB -0.249 62.950 63.200 -0.001 0.000 0.781 37 S HN 0.339 nan 8.310 nan 0.000 0.521 38 V N 3.313 123.225 119.914 -0.003 0.000 2.637 38 V HA 0.370 4.490 4.120 0.000 0.000 0.296 38 V C 0.278 176.369 176.094 -0.005 0.000 1.046 38 V CA -0.140 62.158 62.300 -0.004 0.000 1.066 38 V CB 0.426 32.246 31.823 -0.004 0.000 0.968 38 V HN 0.401 nan 8.190 nan 0.000 0.483 39 R N 3.507 124.004 120.500 -0.006 0.000 2.476 39 R HA 0.648 4.988 4.340 0.000 0.000 0.305 39 R C -1.519 174.775 176.300 -0.011 0.000 0.965 39 R CA -0.542 55.553 56.100 -0.009 0.000 0.867 39 R CB 2.120 32.415 30.300 -0.008 0.000 1.176 39 R HN 0.504 nan 8.270 nan 0.000 0.447 40 V N 4.798 124.703 119.914 -0.015 0.000 2.628 40 V HA 0.600 4.720 4.120 0.000 0.000 0.306 40 V C 0.052 176.129 176.094 -0.029 0.000 1.045 40 V CA -0.786 61.502 62.300 -0.020 0.000 0.905 40 V CB 2.454 34.265 31.823 -0.020 0.000 0.997 40 V HN 0.605 nan 8.190 nan 0.000 0.436 41 I N 4.572 125.118 120.570 -0.040 0.000 2.478 41 I HA 0.488 4.658 4.170 0.000 0.000 0.287 41 I C -0.819 175.246 176.117 -0.086 0.000 1.042 41 I CA -0.278 60.988 61.300 -0.057 0.000 1.067 41 I CB 2.002 39.967 38.000 -0.058 0.000 1.233 41 I HN 0.423 nan 8.210 nan 0.000 0.431 42 I N 5.222 125.739 120.570 -0.089 0.000 2.359 42 I HA 0.374 4.544 4.170 0.000 0.000 0.294 42 I C -0.274 175.752 176.117 -0.152 0.000 0.987 42 I CA -0.177 61.055 61.300 -0.113 0.000 1.225 42 I CB 1.818 39.772 38.000 -0.077 0.000 1.366 42 I HN 0.477 nan 8.210 nan 0.000 0.466 43 T N 5.160 119.569 114.554 -0.241 0.000 2.847 43 T HA 0.281 4.631 4.350 0.000 0.000 0.291 43 T C -0.427 174.161 174.700 -0.187 0.000 0.998 43 T CA -0.662 61.277 62.100 -0.269 0.000 0.967 43 T CB 0.948 69.483 68.868 -0.556 0.000 0.954 43 T HN 0.472 nan 8.240 nan 0.000 0.441 44 E N 2.976 123.122 120.200 -0.091 0.000 2.301 44 E HA 0.451 4.801 4.350 0.000 0.000 0.275 44 E C -0.427 176.171 176.600 -0.003 0.000 1.030 44 E CA -0.360 56.009 56.400 -0.051 0.000 0.852 44 E CB 1.002 30.679 29.700 -0.039 0.000 1.060 44 E HN 0.495 nan 8.360 nan 0.000 0.401 45 M N 1.852 121.451 119.600 -0.002 0.000 2.383 45 M HA 0.411 4.891 4.480 0.000 0.000 0.325 45 M C -0.404 175.907 176.300 0.018 0.000 1.092 45 M CA -0.748 54.585 55.300 0.054 0.000 0.961 45 M CB 2.025 34.640 32.600 0.025 0.000 1.672 45 M HN 0.469 nan 8.290 nan 0.000 0.438 46 A N 2.629 125.439 122.820 -0.016 0.000 2.425 46 A HA 0.261 4.581 4.320 0.000 0.000 0.249 46 A C 0.986 178.548 177.584 -0.036 0.000 1.084 46 A CA -0.419 51.536 52.037 -0.136 0.000 0.781 46 A CB 0.373 19.099 19.000 -0.456 0.000 1.019 46 A HN 0.936 nan 8.150 nan 0.000 0.490 47 K N 2.217 122.610 120.400 -0.013 0.000 2.293 47 K HA -0.176 4.144 4.320 0.000 0.000 0.204 47 K C 1.443 178.091 176.600 0.080 0.000 1.045 47 K CA 1.653 57.973 56.287 0.055 0.000 0.933 47 K CB -0.241 32.277 32.500 0.031 0.000 0.736 47 K HN 0.784 nan 8.250 nan 0.000 0.463 48 G N -0.480 108.331 108.800 0.019 0.000 3.189 48 G HA2 -0.046 3.914 3.960 0.000 0.000 0.225 48 G HA3 -0.046 3.914 3.960 0.000 0.000 0.225 48 G C 0.576 175.620 174.900 0.239 0.000 1.159 48 G CA -0.227 44.918 45.100 0.074 0.000 0.763 48 G HN 0.445 nan 8.290 nan 0.000 0.549 49 H N -1.366 117.768 119.070 0.107 0.000 2.674 49 H HA 0.285 4.841 4.556 0.000 0.000 0.274 49 H C -0.912 174.543 175.328 0.211 0.000 1.121 49 H CA -0.583 55.535 56.048 0.117 0.000 1.132 49 H CB 0.841 30.658 29.762 0.092 0.000 1.606 49 H HN 0.209 nan 8.280 nan 0.000 0.558 50 F N 1.490 121.513 119.950 0.121 0.000 2.507 50 F HA 0.523 5.050 4.527 -0.000 0.000 0.328 50 F C -0.091 175.732 175.800 0.037 0.000 1.136 50 F CA -1.028 57.010 58.000 0.063 0.000 0.930 50 F CB 1.310 40.343 39.000 0.055 0.000 1.166 50 F HN -0.080 nan 8.300 nan 0.000 0.436 51 G N 6.112 114.722 108.800 -0.316 0.000 2.388 51 G HA2 0.652 4.612 3.960 0.000 0.000 0.330 51 G HA3 0.652 4.612 3.960 0.000 0.000 0.330 51 G C -1.513 173.019 174.900 -0.614 0.000 1.142 51 G CA -0.625 44.258 45.100 -0.362 0.000 0.908 51 G HN 0.588 nan 8.290 nan 0.000 0.473 52 I N 1.382 121.690 120.570 -0.438 0.000 2.468 52 I HA 0.432 4.602 4.170 0.000 0.000 0.284 52 I C 0.913 176.918 176.117 -0.187 0.000 1.038 52 I CA -0.036 61.049 61.300 -0.359 0.000 1.083 52 I CB 2.026 39.826 38.000 -0.333 0.000 1.223 52 I HN 0.890 nan 8.210 nan 0.000 0.443 53 G N 3.971 112.688 108.800 -0.138 0.000 2.166 53 G HA2 -0.144 3.816 3.960 0.000 0.000 0.260 53 G HA3 -0.144 3.816 3.960 0.000 0.000 0.260 53 G C 1.017 175.871 174.900 -0.076 0.000 0.986 53 G CA 0.454 45.502 45.100 -0.087 0.000 0.683 53 G HN 1.577 nan 8.290 nan 0.000 0.527 54 G N -1.802 106.944 108.800 -0.091 0.000 2.232 54 G HA2 -0.175 3.785 3.960 0.000 0.000 0.226 54 G HA3 -0.175 3.785 3.960 0.000 0.000 0.226 54 G C 0.094 174.955 174.900 -0.065 0.000 0.996 54 G CA 0.728 45.787 45.100 -0.068 0.000 0.626 54 G HN 0.925 nan 8.290 nan 0.000 0.509 55 E N 0.215 120.369 120.200 -0.077 0.000 2.248 55 E HA 0.633 4.983 4.350 0.000 0.000 0.272 55 E C 0.162 176.715 176.600 -0.079 0.000 1.008 55 E CA -0.846 55.517 56.400 -0.062 0.000 0.856 55 E CB 1.750 31.419 29.700 -0.052 0.000 1.120 55 E HN 0.179 nan 8.360 nan 0.000 0.397 56 L N 1.284 122.482 121.223 -0.042 0.000 2.452 56 L HA 0.073 4.413 4.340 0.000 0.000 0.267 56 L C 1.442 178.300 176.870 -0.021 0.000 1.188 56 L CA 0.594 55.421 54.840 -0.022 0.000 0.821 56 L CB 0.673 42.741 42.059 0.015 0.000 1.102 56 L HN 0.755 nan 8.230 nan 0.000 0.470 57 A N 1.330 124.161 122.820 0.018 0.000 1.933 57 A HA -0.173 4.147 4.320 0.000 0.000 0.218 57 A C 2.203 179.831 177.584 0.074 0.000 1.175 57 A CA 1.830 53.917 52.037 0.083 0.000 0.628 57 A CB -0.847 18.337 19.000 0.307 0.000 0.814 57 A HN 0.896 nan 8.150 nan 0.000 0.444 58 S N 0.187 115.924 115.700 0.062 0.000 2.399 58 S HA -0.114 4.356 4.470 0.000 0.000 0.231 58 S C 1.076 175.691 174.600 0.025 0.000 1.022 58 S CA 1.050 59.275 58.200 0.041 0.000 0.983 58 S CB -0.374 62.845 63.200 0.032 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 0.016 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 32.503 32.500 0.004 0.000 0.000 59 K HN 0.000 nan 8.250 nan 0.000 0.000