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_I 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 63.101 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 1.194 121.765 120.570 0.001 0.000 2.468 2 I HA 0.675 4.845 4.170 0.000 0.000 0.285 2 I C -0.309 175.809 176.117 0.002 0.000 1.039 2 I CA -0.627 60.673 61.300 0.000 0.000 1.074 2 I CB 2.049 40.050 38.000 0.001 0.000 1.228 2 I HN 0.560 nan 8.210 nan 0.000 0.436 3 A N 6.015 128.834 122.820 -0.002 0.000 2.304 3 A HA 0.635 4.955 4.320 0.000 0.000 0.323 3 A C -0.685 176.894 177.584 -0.008 0.000 1.195 3 A CA -0.473 51.563 52.037 -0.000 0.000 0.826 3 A CB 1.393 20.392 19.000 -0.002 0.000 1.184 3 A HN 0.721 nan 8.150 nan 0.000 0.496 4 Q N 2.656 122.456 119.800 0.001 0.000 2.357 4 Q HA 0.582 4.922 4.340 0.000 0.000 0.266 4 Q C -1.669 174.325 176.000 -0.010 0.000 1.021 4 Q CA -0.361 55.429 55.803 -0.022 0.000 0.784 4 Q CB 0.817 29.554 28.738 -0.001 0.000 1.243 4 Q HN 0.710 nan 8.270 nan 0.000 0.465 5 I N 3.271 123.803 120.570 -0.063 0.000 2.359 5 I HA 0.269 4.439 4.170 0.000 0.000 0.294 5 I C -0.144 175.897 176.117 -0.126 0.000 0.987 5 I CA -0.604 60.672 61.300 -0.040 0.000 1.225 5 I CB 1.212 39.190 38.000 -0.038 0.000 1.366 5 I HN 0.492 nan 8.210 nan 0.000 0.466 6 H N 7.294 126.322 119.070 -0.071 0.000 2.581 6 H HA 0.537 5.093 4.556 0.000 0.000 0.308 6 H C -0.549 174.680 175.328 -0.164 0.000 1.040 6 H CA -0.384 55.599 56.048 -0.109 0.000 1.231 6 H CB 1.470 31.158 29.762 -0.124 0.000 1.396 6 H HN 0.526 nan 8.280 nan 0.000 0.467 7 I N 0.560 121.081 120.570 -0.082 0.000 2.785 7 I HA 0.416 4.586 4.170 0.000 0.000 0.302 7 I C -0.680 175.366 176.117 -0.120 0.000 1.069 7 I CA -1.190 60.044 61.300 -0.111 0.000 1.045 7 I CB 2.148 40.103 38.000 -0.075 0.000 1.236 7 I HN 0.265 nan 8.210 nan 0.000 0.429 8 L N 3.514 124.659 121.223 -0.130 0.000 2.426 8 L HA 0.178 4.518 4.340 0.000 0.000 0.271 8 L C 0.879 177.722 176.870 -0.045 0.000 1.169 8 L CA -0.148 54.642 54.840 -0.083 0.000 0.836 8 L CB 0.594 42.626 42.059 -0.044 0.000 1.112 8 L HN 0.759 nan 8.230 nan 0.000 0.465 9 E N 2.186 122.366 120.200 -0.032 0.000 2.437 9 E HA 0.191 4.541 4.350 0.000 0.000 0.263 9 E C 0.655 177.243 176.600 -0.020 0.000 1.030 9 E CA 0.395 56.778 56.400 -0.027 0.000 0.934 9 E CB 0.671 30.354 29.700 -0.029 0.000 0.943 9 E HN 0.809 nan 8.360 nan 0.000 0.444 10 G N 2.778 111.566 108.800 -0.019 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 0.119 175.011 174.900 -0.013 0.000 1.002 10 G CA -0.450 44.641 45.100 -0.014 0.000 0.723 10 G HN 0.442 nan 8.290 nan 0.000 0.481 11 R N 1.518 122.008 120.500 -0.016 0.000 2.577 11 R HA 0.605 4.945 4.340 0.000 0.000 0.269 11 R C 0.885 177.177 176.300 -0.014 0.000 1.084 11 R CA 0.430 56.521 56.100 -0.015 0.000 1.163 11 R CB 0.749 31.038 30.300 -0.018 0.000 1.100 11 R HN 0.561 nan 8.270 nan 0.000 0.547 12 S N -0.394 115.299 115.700 -0.012 0.000 2.669 12 S HA 0.100 4.570 4.470 0.000 0.000 0.270 12 S C 0.453 175.046 174.600 -0.013 0.000 1.225 12 S CA -0.717 57.476 58.200 -0.011 0.000 0.991 12 S CB 0.980 64.174 63.200 -0.009 0.000 0.987 12 S HN 0.416 nan 8.310 nan 0.000 0.552 13 D N 0.959 121.352 120.400 -0.012 0.000 2.117 13 D HA -0.055 4.585 4.640 0.000 0.000 0.197 13 D C 1.794 178.087 176.300 -0.012 0.000 0.987 13 D CA 1.487 55.480 54.000 -0.013 0.000 0.829 13 D CB -0.349 40.445 40.800 -0.011 0.000 0.961 13 D HN 0.725 nan 8.370 nan 0.000 0.460 14 E N 0.416 120.610 120.200 -0.010 0.000 2.110 14 E HA -0.145 4.205 4.350 0.000 0.000 0.193 14 E C 2.051 178.645 176.600 -0.010 0.000 0.988 14 E CA 0.724 57.118 56.400 -0.009 0.000 0.804 14 E CB -0.183 29.512 29.700 -0.007 0.000 0.745 14 E HN 0.354 nan 8.360 nan 0.000 0.458 15 Q N 0.334 120.127 119.800 -0.010 0.000 2.119 15 Q HA -0.104 4.236 4.340 0.000 0.000 0.201 15 Q C 1.747 177.738 176.000 -0.014 0.000 0.972 15 Q CA 1.185 56.981 55.803 -0.011 0.000 0.847 15 Q CB 0.064 28.796 28.738 -0.011 0.000 0.903 15 Q HN 0.199 nan 8.270 nan 0.000 0.433 16 K N 0.072 120.462 120.400 -0.016 0.000 2.228 16 K HA -0.104 4.216 4.320 0.000 0.000 0.202 16 K C 1.774 178.363 176.600 -0.018 0.000 1.051 16 K CA 0.656 56.931 56.287 -0.020 0.000 0.960 16 K CB 0.099 32.584 32.500 -0.024 0.000 0.743 16 K HN 0.203 nan 8.250 nan 0.000 0.458 17 E N 0.645 120.836 120.200 -0.015 0.000 2.152 17 E HA -0.114 4.236 4.350 0.000 0.000 0.192 17 E C 1.402 177.994 176.600 -0.012 0.000 0.983 17 E CA 1.028 57.420 56.400 -0.013 0.000 0.818 17 E CB 0.256 29.950 29.700 -0.011 0.000 0.758 17 E HN 0.107 nan 8.360 nan 0.000 0.467 18 T N 1.229 115.776 114.554 -0.011 0.000 2.770 18 T HA -0.119 4.231 4.350 0.000 0.000 0.263 18 T C 1.746 176.440 174.700 -0.010 0.000 1.039 18 T CA 0.925 63.019 62.100 -0.009 0.000 1.142 18 T CB -0.213 68.650 68.868 -0.008 0.000 0.868 18 T HN 0.123 nan 8.240 nan 0.000 0.435 19 L N 1.264 122.479 121.223 -0.012 0.000 2.013 19 L HA -0.028 4.312 4.340 0.000 0.000 0.212 19 L C 2.136 178.997 176.870 -0.014 0.000 1.073 19 L CA 1.669 56.501 54.840 -0.014 0.000 0.753 19 L CB -0.640 41.408 42.059 -0.018 0.000 0.890 19 L HN 0.283 nan 8.230 nan 0.000 0.432 20 I N -0.594 119.966 120.570 -0.016 0.000 2.286 20 I HA -0.311 3.859 4.170 0.000 0.000 0.248 20 I C 2.741 178.850 176.117 -0.012 0.000 1.115 20 I CA 1.674 62.964 61.300 -0.016 0.000 1.392 20 I CB -0.325 37.665 38.000 -0.018 0.000 1.065 20 I HN 0.406 nan 8.210 nan 0.000 0.418 21 R N 0.948 121.441 120.500 -0.010 0.000 2.062 21 R HA -0.135 4.205 4.340 0.000 0.000 0.229 21 R C 2.110 178.406 176.300 -0.007 0.000 1.128 21 R CA 1.246 57.341 56.100 -0.008 0.000 0.960 21 R CB -0.250 30.046 30.300 -0.007 0.000 0.855 21 R HN 0.174 nan 8.270 nan 0.000 0.432 22 E N 0.733 120.929 120.200 -0.007 0.000 2.023 22 E HA -0.155 4.195 4.350 0.000 0.000 0.196 22 E C 2.194 178.791 176.600 -0.005 0.000 1.003 22 E CA 1.612 58.009 56.400 -0.005 0.000 0.809 22 E CB -0.481 29.216 29.700 -0.005 0.000 0.755 22 E HN 0.248 nan 8.360 nan 0.000 0.449 23 V N 1.468 121.379 119.914 -0.006 0.000 2.392 23 V HA -0.231 3.889 4.120 0.000 0.000 0.249 23 V C 2.457 178.548 176.094 -0.005 0.000 1.059 23 V CA 1.805 64.102 62.300 -0.005 0.000 1.051 23 V CB -0.484 31.335 31.823 -0.007 0.000 0.658 23 V HN 0.178 nan 8.190 nan 0.000 0.455 24 S N -0.811 114.886 115.700 -0.006 0.000 2.382 24 S HA -0.212 4.258 4.470 0.000 0.000 0.228 24 S C 1.956 176.554 174.600 -0.004 0.000 1.027 24 S CA 1.587 59.783 58.200 -0.005 0.000 0.991 24 S CB -0.162 63.034 63.200 -0.007 0.000 0.823 24 S HN 0.694 nan 8.310 nan 0.000 0.469 25 E N 0.933 121.131 120.200 -0.003 0.000 2.072 25 E HA 0.023 4.373 4.350 0.000 0.000 0.190 25 E C 2.331 178.930 176.600 -0.002 0.000 0.982 25 E CA 0.797 57.196 56.400 -0.002 0.000 0.803 25 E CB -0.231 29.468 29.700 -0.002 0.000 0.755 25 E HN 0.465 nan 8.360 nan 0.000 0.453 26 A N 0.987 123.806 122.820 -0.001 0.000 1.948 26 A HA -0.215 4.105 4.320 0.000 0.000 0.220 26 A C 2.134 179.718 177.584 0.000 0.000 1.177 26 A CA 1.239 53.276 52.037 -0.000 0.000 0.636 26 A CB -0.615 18.385 19.000 0.000 0.000 0.815 26 A HN 0.185 nan 8.150 nan 0.000 0.449 27 I N -1.326 119.244 120.570 -0.000 0.000 2.233 27 I HA -0.179 3.991 4.170 0.000 0.000 0.243 27 I C 2.837 178.954 176.117 0.000 0.000 1.093 27 I CA 1.342 62.642 61.300 0.000 0.000 1.380 27 I CB -0.385 37.615 38.000 -0.000 0.000 1.067 27 I HN 0.420 nan 8.210 nan 0.000 0.413 28 S N 1.224 116.923 115.700 -0.001 0.000 2.359 28 S HA -0.279 4.191 4.470 0.000 0.000 0.223 28 S C 2.274 176.873 174.600 -0.000 0.000 1.039 28 S CA 2.162 60.361 58.200 -0.001 0.000 1.042 28 S CB -0.309 62.890 63.200 -0.001 0.000 0.915 28 S HN 0.452 nan 8.310 nan 0.000 0.439 29 R N -0.015 120.485 120.500 -0.000 0.000 2.115 29 R HA 0.104 4.444 4.340 0.000 0.000 0.226 29 R C 2.263 178.563 176.300 0.001 0.000 1.100 29 R CA 1.706 57.806 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 0.305 nan 8.270 nan 0.000 0.445 30 S N 0.742 116.443 115.700 0.001 0.000 2.383 30 S HA 0.086 4.556 4.470 0.000 0.000 0.227 30 S C 1.563 176.164 174.600 0.002 0.000 1.026 30 S CA 0.958 59.158 58.200 0.002 0.000 0.981 30 S CB 0.051 63.252 63.200 0.002 0.000 0.818 30 S HN 0.351 nan 8.310 nan 0.000 0.472 31 L N 0.429 121.653 121.223 0.001 0.000 2.693 31 L HA 0.279 4.619 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 -0.027 54.814 54.840 0.001 0.000 0.914 31 L CB 0.010 42.070 42.059 0.002 0.000 1.193 31 L HN 0.080 nan 8.230 nan 0.000 0.502 32 D N 1.643 122.043 120.400 0.001 0.000 2.772 32 D HA -0.162 4.478 4.640 0.000 0.000 0.233 32 D C 0.188 176.488 176.300 0.000 0.000 1.143 32 D CA 0.867 54.868 54.000 0.001 0.000 0.700 32 D CB -0.216 40.584 40.800 0.001 0.000 1.076 32 D HN 0.395 nan 8.370 nan 0.000 0.430 33 A N 0.835 123.655 122.820 0.000 0.000 2.312 33 A HA 0.669 4.989 4.320 0.000 0.000 0.328 33 A C -2.239 175.345 177.584 -0.000 0.000 1.158 33 A CA -1.134 50.903 52.037 0.000 0.000 0.821 33 A CB 1.159 20.159 19.000 0.000 0.000 1.170 33 A HN 0.027 nan 8.150 nan 0.000 0.490 34 P HA 0.011 nan 4.420 nan 0.000 0.267 34 P C 0.805 178.104 177.300 -0.001 0.000 1.209 34 P CA -0.160 62.940 63.100 -0.001 0.000 0.763 34 P CB 0.710 32.409 31.700 -0.001 0.000 0.816 35 L N 4.560 125.782 121.223 -0.002 0.000 2.081 35 L HA -0.206 4.134 4.340 0.000 0.000 0.212 35 L C 2.513 179.382 176.870 -0.003 0.000 1.080 35 L CA 2.814 57.652 54.840 -0.002 0.000 0.754 35 L CB -1.439 40.619 42.059 -0.003 0.000 0.893 35 L HN 0.521 nan 8.230 nan 0.000 0.433 36 T N -3.499 111.054 114.554 -0.003 0.000 2.977 36 T HA -0.139 4.211 4.350 0.000 0.000 0.271 36 T C 1.836 176.534 174.700 -0.003 0.000 1.105 36 T CA 1.414 63.512 62.100 -0.003 0.000 1.116 36 T CB -0.577 68.289 68.868 -0.002 0.000 0.878 36 T HN 0.581 nan 8.240 nan 0.000 0.509 37 S N 0.065 115.764 115.700 -0.002 0.000 2.503 37 S HA 0.250 4.720 4.470 0.000 0.000 0.217 37 S C 0.623 175.221 174.600 -0.003 0.000 0.999 37 S CA -0.364 57.834 58.200 -0.002 0.000 0.914 37 S CB -0.372 62.827 63.200 -0.001 0.000 0.782 37 S HN 0.347 nan 8.310 nan 0.000 0.520 38 V N 3.394 123.307 119.914 -0.003 0.000 2.572 38 V HA 0.324 4.444 4.120 0.000 0.000 0.291 38 V C 0.327 176.418 176.094 -0.005 0.000 1.039 38 V CA -0.029 62.269 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 0.409 nan 8.190 nan 0.000 0.482 39 R N 3.553 124.049 120.500 -0.006 0.000 2.476 39 R HA 0.658 4.998 4.340 0.000 0.000 0.305 39 R C -1.501 174.793 176.300 -0.011 0.000 0.965 39 R CA -0.572 55.523 56.100 -0.008 0.000 0.867 39 R CB 2.151 32.446 30.300 -0.007 0.000 1.176 39 R HN 0.501 nan 8.270 nan 0.000 0.447 40 V N 4.889 124.794 119.914 -0.015 0.000 2.628 40 V HA 0.588 4.708 4.120 0.000 0.000 0.306 40 V C 0.027 176.104 176.094 -0.029 0.000 1.045 40 V CA -0.767 61.521 62.300 -0.020 0.000 0.905 40 V CB 2.425 34.236 31.823 -0.020 0.000 0.997 40 V HN 0.605 nan 8.190 nan 0.000 0.436 41 I N 4.791 125.338 120.570 -0.039 0.000 2.447 41 I HA 0.491 4.661 4.170 0.000 0.000 0.287 41 I C -0.784 175.282 176.117 -0.086 0.000 1.023 41 I CA -0.318 60.948 61.300 -0.056 0.000 1.083 41 I CB 2.002 39.968 38.000 -0.057 0.000 1.245 41 I HN 0.418 nan 8.210 nan 0.000 0.434 42 I N 5.226 125.743 120.570 -0.088 0.000 2.359 42 I HA 0.363 4.533 4.170 0.000 0.000 0.294 42 I C -0.234 175.792 176.117 -0.151 0.000 0.987 42 I CA -0.160 61.073 61.300 -0.112 0.000 1.225 42 I CB 1.782 39.736 38.000 -0.077 0.000 1.366 42 I HN 0.481 nan 8.210 nan 0.000 0.466 43 T N 5.278 119.688 114.554 -0.240 0.000 2.847 43 T HA 0.289 4.639 4.350 0.000 0.000 0.291 43 T C -0.438 174.152 174.700 -0.183 0.000 0.998 43 T CA -0.649 61.291 62.100 -0.266 0.000 0.967 43 T CB 1.076 69.612 68.868 -0.553 0.000 0.954 43 T HN 0.476 nan 8.240 nan 0.000 0.441 44 E N 2.878 123.026 120.200 -0.087 0.000 2.313 44 E HA 0.473 4.823 4.350 0.000 0.000 0.272 44 E C -0.461 176.141 176.600 0.003 0.000 1.038 44 E CA -0.425 55.947 56.400 -0.047 0.000 0.863 44 E CB 1.078 30.757 29.700 -0.036 0.000 1.060 44 E HN 0.487 nan 8.360 nan 0.000 0.402 45 M N 1.879 121.482 119.600 0.005 0.000 2.383 45 M HA 0.417 4.897 4.480 0.000 0.000 0.325 45 M C -0.382 175.934 176.300 0.027 0.000 1.092 45 M CA -0.744 54.595 55.300 0.066 0.000 0.961 45 M CB 2.012 34.637 32.600 0.042 0.000 1.672 45 M HN 0.483 nan 8.290 nan 0.000 0.438 46 A N 2.629 125.443 122.820 -0.010 0.000 2.407 46 A HA 0.259 4.579 4.320 0.000 0.000 0.248 46 A C 0.989 178.555 177.584 -0.030 0.000 1.082 46 A CA -0.385 51.571 52.037 -0.136 0.000 0.785 46 A CB 0.395 19.111 19.000 -0.474 0.000 1.020 46 A HN 0.932 nan 8.150 nan 0.000 0.489 47 K N 2.024 122.416 120.400 -0.013 0.000 2.218 47 K HA -0.163 4.157 4.320 0.000 0.000 0.205 47 K C 1.459 178.107 176.600 0.081 0.000 1.046 47 K CA 1.637 57.958 56.287 0.056 0.000 0.933 47 K CB -0.262 32.256 32.500 0.030 0.000 0.728 47 K HN 0.783 nan 8.250 nan 0.000 0.454 48 G N -0.399 108.412 108.800 0.019 0.000 3.233 48 G HA2 -0.049 3.911 3.960 0.000 0.000 0.227 48 G HA3 -0.049 3.911 3.960 0.000 0.000 0.227 48 G C 0.572 175.616 174.900 0.240 0.000 1.175 48 G CA -0.216 44.929 45.100 0.075 0.000 0.781 48 G HN 0.445 nan 8.290 nan 0.000 0.542 49 H N -1.422 117.712 119.070 0.108 0.000 2.784 49 H HA 0.278 4.834 4.556 0.000 0.000 0.273 49 H C -0.898 174.555 175.328 0.209 0.000 1.112 49 H CA -0.577 55.541 56.048 0.117 0.000 1.162 49 H CB 0.878 30.698 29.762 0.096 0.000 1.586 49 H HN 0.218 nan 8.280 nan 0.000 0.548 50 F N 1.507 121.530 119.950 0.122 0.000 2.507 50 F HA 0.526 5.053 4.527 -0.000 0.000 0.328 50 F C -0.097 175.726 175.800 0.038 0.000 1.136 50 F CA -0.992 57.046 58.000 0.063 0.000 0.930 50 F CB 1.317 40.351 39.000 0.056 0.000 1.166 50 F HN -0.084 nan 8.300 nan 0.000 0.436 51 G N 6.131 114.702 108.800 -0.382 0.000 2.388 51 G HA2 0.649 4.609 3.960 0.000 0.000 0.330 51 G HA3 0.649 4.609 3.960 0.000 0.000 0.330 51 G C -1.512 173.003 174.900 -0.641 0.000 1.142 51 G CA -0.629 44.233 45.100 -0.397 0.000 0.908 51 G HN 0.592 nan 8.290 nan 0.000 0.473 52 I N 1.469 121.771 120.570 -0.446 0.000 2.468 52 I HA 0.429 4.599 4.170 0.000 0.000 0.284 52 I C 0.892 176.900 176.117 -0.182 0.000 1.038 52 I CA -0.050 61.038 61.300 -0.353 0.000 1.083 52 I CB 1.983 39.791 38.000 -0.320 0.000 1.223 52 I HN 0.892 nan 8.210 nan 0.000 0.443 53 G N 3.957 112.676 108.800 -0.136 0.000 2.153 53 G HA2 -0.128 3.832 3.960 0.000 0.000 0.252 53 G HA3 -0.128 3.832 3.960 0.000 0.000 0.252 53 G C 1.012 175.866 174.900 -0.077 0.000 0.994 53 G CA 0.417 45.466 45.100 -0.085 0.000 0.698 53 G HN 1.555 nan 8.290 nan 0.000 0.521 54 G N -1.795 106.949 108.800 -0.093 0.000 2.232 54 G HA2 -0.188 3.772 3.960 0.000 0.000 0.226 54 G HA3 -0.188 3.772 3.960 0.000 0.000 0.226 54 G C 0.127 174.986 174.900 -0.068 0.000 0.996 54 G CA 0.771 45.829 45.100 -0.070 0.000 0.626 54 G HN 0.937 nan 8.290 nan 0.000 0.509 55 E N 0.163 120.315 120.200 -0.079 0.000 2.248 55 E HA 0.633 4.983 4.350 0.000 0.000 0.272 55 E C 0.180 176.731 176.600 -0.082 0.000 1.008 55 E CA -0.857 55.505 56.400 -0.064 0.000 0.856 55 E CB 1.673 31.342 29.700 -0.052 0.000 1.120 55 E HN 0.173 nan 8.360 nan 0.000 0.397 56 L N 1.234 122.430 121.223 -0.045 0.000 2.452 56 L HA 0.073 4.413 4.340 0.000 0.000 0.267 56 L C 1.440 178.296 176.870 -0.023 0.000 1.188 56 L CA 0.600 55.424 54.840 -0.027 0.000 0.821 56 L CB 0.653 42.719 42.059 0.012 0.000 1.102 56 L HN 0.754 nan 8.230 nan 0.000 0.470 57 A N 1.321 124.150 122.820 0.015 0.000 1.933 57 A HA -0.171 4.149 4.320 0.000 0.000 0.218 57 A C 2.200 179.830 177.584 0.077 0.000 1.175 57 A CA 1.813 53.904 52.037 0.089 0.000 0.628 57 A CB -0.829 18.365 19.000 0.324 0.000 0.814 57 A HN 0.894 nan 8.150 nan 0.000 0.444 58 S N 0.195 115.933 115.700 0.063 0.000 2.399 58 S HA -0.111 4.359 4.470 0.000 0.000 0.231 58 S C 1.084 175.699 174.600 0.026 0.000 1.022 58 S CA 1.039 59.264 58.200 0.042 0.000 0.983 58 S CB -0.368 62.851 63.200 0.031 0.000 0.803 58 S HN 0.779 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 0.004 0.000 0.000 59 K HN 0.000 nan 8.250 nan 0.000 0.000