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 4otc_1_F DATA FIRST_RESID 1 DATA SEQUENCE PIAQIHILEG RSDEQKETLI REVSEAISRS LDAPLTSVRV IITEMAKGHF DATA SEQUENCE GIGGELASKV 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 0.000 177.297 177.300 -0.004 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 2 I N 0.849 121.417 120.570 -0.004 0.000 2.447 2 I HA 0.693 4.863 4.170 0.000 0.000 0.287 2 I C -0.291 175.822 176.117 -0.008 0.000 1.023 2 I CA -0.607 60.689 61.300 -0.007 0.000 1.083 2 I CB 1.979 39.976 38.000 -0.006 0.000 1.245 2 I HN 0.555 nan 8.210 nan 0.000 0.434 3 A N 5.936 128.747 122.820 -0.014 0.000 2.342 3 A HA 0.697 5.017 4.320 0.000 0.000 0.323 3 A C -0.811 176.754 177.584 -0.032 0.000 1.125 3 A CA -0.513 51.515 52.037 -0.016 0.000 0.785 3 A CB 1.587 20.578 19.000 -0.015 0.000 1.221 3 A HN 0.715 nan 8.150 nan 0.000 0.463 4 Q N 2.254 122.034 119.800 -0.034 0.000 2.325 4 Q HA 0.661 5.001 4.340 0.000 0.000 0.270 4 Q C -1.771 174.171 176.000 -0.096 0.000 1.020 4 Q CA -0.384 55.369 55.803 -0.084 0.000 0.785 4 Q CB 1.070 29.761 28.738 -0.079 0.000 1.259 4 Q HN 0.698 nan 8.270 nan 0.000 0.452 5 I N 3.514 123.996 120.570 -0.148 0.000 2.362 5 I HA 0.295 4.465 4.170 0.000 0.000 0.289 5 I C -0.823 175.165 176.117 -0.215 0.000 0.994 5 I CA -0.832 60.399 61.300 -0.115 0.000 1.158 5 I CB 1.419 39.376 38.000 -0.071 0.000 1.315 5 I HN 0.664 nan 8.210 nan 0.000 0.451 6 H N 6.771 125.793 119.070 -0.080 0.000 2.594 6 H HA 0.596 5.152 4.556 0.000 0.000 0.304 6 H C -0.403 174.822 175.328 -0.172 0.000 1.068 6 H CA -0.351 55.624 56.048 -0.121 0.000 1.308 6 H CB 0.929 30.605 29.762 -0.144 0.000 1.409 6 H HN 0.485 nan 8.280 nan 0.000 0.460 7 I N 0.259 120.789 120.570 -0.065 0.000 2.828 7 I HA 0.394 4.564 4.170 0.000 0.000 0.302 7 I C -0.872 175.185 176.117 -0.100 0.000 1.101 7 I CA -1.192 60.048 61.300 -0.100 0.000 1.031 7 I CB 2.009 39.970 38.000 -0.065 0.000 1.231 7 I HN 0.341 nan 8.210 nan 0.000 0.427 8 L N 3.681 124.841 121.223 -0.106 0.000 2.456 8 L HA 0.165 4.505 4.340 0.000 0.000 0.272 8 L C 0.855 177.709 176.870 -0.025 0.000 1.189 8 L CA -0.001 54.808 54.840 -0.052 0.000 0.846 8 L CB 0.748 42.805 42.059 -0.003 0.000 1.111 8 L HN 0.813 nan 8.230 nan 0.000 0.475 9 E N 2.004 122.196 120.200 -0.013 0.000 2.422 9 E HA 0.278 4.628 4.350 0.000 0.000 0.260 9 E C 0.646 177.241 176.600 -0.008 0.000 1.108 9 E CA 0.212 56.605 56.400 -0.013 0.000 0.943 9 E CB 0.696 30.387 29.700 -0.014 0.000 0.961 9 E HN 0.798 nan 8.360 nan 0.000 0.443 10 G N 1.620 110.415 108.800 -0.009 0.000 2.421 10 G HA2 -0.175 3.785 3.960 0.000 0.000 0.188 10 G HA3 -0.175 3.785 3.960 0.000 0.000 0.188 10 G C 0.087 174.983 174.900 -0.006 0.000 1.001 10 G CA -0.330 44.767 45.100 -0.005 0.000 0.693 10 G HN 0.443 nan 8.290 nan 0.000 0.479 11 R N 1.685 122.180 120.500 -0.009 0.000 2.531 11 R HA 0.625 4.965 4.340 0.000 0.000 0.273 11 R C 1.137 177.431 176.300 -0.009 0.000 1.070 11 R CA 0.560 56.654 56.100 -0.009 0.000 1.112 11 R CB 1.023 31.316 30.300 -0.012 0.000 1.049 11 R HN 0.463 nan 8.270 nan 0.000 0.508 12 S N 0.201 115.896 115.700 -0.008 0.000 2.614 12 S HA 0.075 4.545 4.470 0.000 0.000 0.265 12 S C 0.303 174.898 174.600 -0.009 0.000 1.303 12 S CA -0.605 57.591 58.200 -0.008 0.000 1.000 12 S CB 0.941 64.137 63.200 -0.006 0.000 0.935 12 S HN 0.525 nan 8.310 nan 0.000 0.551 13 D N 0.594 120.989 120.400 -0.009 0.000 2.178 13 D HA -0.069 4.571 4.640 0.000 0.000 0.201 13 D C 1.764 178.058 176.300 -0.010 0.000 0.980 13 D CA 1.367 55.361 54.000 -0.010 0.000 0.842 13 D CB -0.228 40.566 40.800 -0.009 0.000 0.948 13 D HN 0.832 nan 8.370 nan 0.000 0.472 14 E N 0.094 120.289 120.200 -0.008 0.000 2.072 14 E HA -0.161 4.189 4.350 0.000 0.000 0.191 14 E C 1.982 178.577 176.600 -0.008 0.000 0.985 14 E CA 0.721 57.117 56.400 -0.008 0.000 0.801 14 E CB 0.140 29.837 29.700 -0.006 0.000 0.750 14 E HN 0.286 nan 8.360 nan 0.000 0.452 15 Q N 0.071 119.866 119.800 -0.009 0.000 2.124 15 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 15 Q C 2.014 178.007 176.000 -0.012 0.000 0.977 15 Q CA 1.257 57.055 55.803 -0.009 0.000 0.850 15 Q CB 0.112 28.845 28.738 -0.009 0.000 0.901 15 Q HN 0.133 nan 8.270 nan 0.000 0.429 16 K N 0.345 120.736 120.400 -0.014 0.000 2.148 16 K HA -0.139 4.181 4.320 0.000 0.000 0.204 16 K C 1.854 178.443 176.600 -0.017 0.000 1.050 16 K CA 0.860 57.136 56.287 -0.018 0.000 0.942 16 K CB 0.031 32.519 32.500 -0.021 0.000 0.724 16 K HN 0.231 nan 8.250 nan 0.000 0.446 17 E N 0.268 120.459 120.200 -0.014 0.000 2.072 17 E HA -0.126 4.224 4.350 0.000 0.000 0.191 17 E C 1.811 178.404 176.600 -0.012 0.000 0.985 17 E CA 1.316 57.709 56.400 -0.013 0.000 0.801 17 E CB 0.149 29.843 29.700 -0.011 0.000 0.750 17 E HN 0.222 nan 8.360 nan 0.000 0.452 18 T N 1.589 116.137 114.554 -0.011 0.000 2.708 18 T HA -0.170 4.180 4.350 0.000 0.000 0.266 18 T C 1.837 176.530 174.700 -0.011 0.000 1.037 18 T CA 0.996 63.091 62.100 -0.009 0.000 1.146 18 T CB -0.288 68.576 68.868 -0.008 0.000 0.865 18 T HN 0.081 nan 8.240 nan 0.000 0.435 19 L N 1.178 122.394 121.223 -0.013 0.000 2.013 19 L HA -0.062 4.278 4.340 0.000 0.000 0.212 19 L C 2.189 179.049 176.870 -0.016 0.000 1.073 19 L CA 1.669 56.500 54.840 -0.015 0.000 0.753 19 L CB -0.668 41.379 42.059 -0.019 0.000 0.890 19 L HN 0.275 nan 8.230 nan 0.000 0.432 20 I N -0.809 119.750 120.570 -0.018 0.000 2.208 20 I HA -0.323 3.847 4.170 0.000 0.000 0.245 20 I C 2.753 178.861 176.117 -0.014 0.000 1.097 20 I CA 1.667 62.956 61.300 -0.018 0.000 1.363 20 I CB -0.305 37.684 38.000 -0.019 0.000 1.051 20 I HN 0.356 nan 8.210 nan 0.000 0.413 21 R N 0.910 121.403 120.500 -0.012 0.000 2.057 21 R HA -0.148 4.192 4.340 0.000 0.000 0.229 21 R C 2.261 178.556 176.300 -0.008 0.000 1.136 21 R CA 1.318 57.412 56.100 -0.009 0.000 0.952 21 R CB -0.073 30.222 30.300 -0.008 0.000 0.848 21 R HN 0.209 nan 8.270 nan 0.000 0.430 22 E N 0.246 120.441 120.200 -0.008 0.000 2.085 22 E HA -0.160 4.190 4.350 0.000 0.000 0.194 22 E C 2.097 178.693 176.600 -0.007 0.000 0.994 22 E CA 1.405 57.801 56.400 -0.006 0.000 0.801 22 E CB -0.267 29.429 29.700 -0.006 0.000 0.743 22 E HN 0.233 nan 8.360 nan 0.000 0.453 23 V N 1.352 121.261 119.914 -0.008 0.000 2.407 23 V HA -0.210 3.910 4.120 0.000 0.000 0.248 23 V C 2.402 178.491 176.094 -0.008 0.000 1.055 23 V CA 1.719 64.014 62.300 -0.009 0.000 1.049 23 V CB -0.397 31.419 31.823 -0.012 0.000 0.662 23 V HN 0.183 nan 8.190 nan 0.000 0.455 24 S N -0.693 115.001 115.700 -0.009 0.000 2.368 24 S HA -0.230 4.240 4.470 0.000 0.000 0.225 24 S C 1.974 176.570 174.600 -0.006 0.000 1.030 24 S CA 1.639 59.834 58.200 -0.008 0.000 0.999 24 S CB -0.199 62.996 63.200 -0.009 0.000 0.844 24 S HN 0.661 nan 8.310 nan 0.000 0.459 25 E N 0.940 121.137 120.200 -0.005 0.000 2.072 25 E HA -0.027 4.323 4.350 0.000 0.000 0.191 25 E C 2.200 178.798 176.600 -0.003 0.000 0.985 25 E CA 0.894 57.291 56.400 -0.004 0.000 0.801 25 E CB -0.214 29.484 29.700 -0.004 0.000 0.750 25 E HN 0.477 nan 8.360 nan 0.000 0.452 26 A N 0.534 123.353 122.820 -0.003 0.000 1.933 26 A HA -0.171 4.149 4.320 0.000 0.000 0.218 26 A C 2.110 179.693 177.584 -0.002 0.000 1.175 26 A CA 1.088 53.124 52.037 -0.002 0.000 0.628 26 A CB -0.499 18.499 19.000 -0.002 0.000 0.814 26 A HN 0.221 nan 8.150 nan 0.000 0.444 27 I N -0.959 119.609 120.570 -0.003 0.000 2.233 27 I HA -0.176 3.994 4.170 0.000 0.000 0.243 27 I C 2.862 178.977 176.117 -0.002 0.000 1.093 27 I CA 1.405 62.704 61.300 -0.002 0.000 1.380 27 I CB -0.279 37.719 38.000 -0.003 0.000 1.067 27 I HN 0.445 nan 8.210 nan 0.000 0.413 28 S N 1.092 116.791 115.700 -0.003 0.000 2.356 28 S HA -0.257 4.213 4.470 0.000 0.000 0.223 28 S C 2.315 176.914 174.600 -0.002 0.000 1.032 28 S CA 1.607 59.806 58.200 -0.002 0.000 1.005 28 S CB -0.298 62.900 63.200 -0.003 0.000 0.867 28 S HN 0.357 nan 8.310 nan 0.000 0.449 29 R N 0.158 120.657 120.500 -0.001 0.000 2.075 29 R HA 0.019 4.359 4.340 0.000 0.000 0.232 29 R C 2.394 178.694 176.300 -0.000 0.000 1.126 29 R CA 1.666 57.765 56.100 -0.001 0.000 0.963 29 R CB -0.767 29.532 30.300 -0.001 0.000 0.858 29 R HN 0.417 nan 8.270 nan 0.000 0.435 30 S N 0.672 116.371 115.700 -0.000 0.000 2.382 30 S HA -0.031 4.439 4.470 0.000 0.000 0.228 30 S C 1.584 176.185 174.600 0.001 0.000 1.027 30 S CA 1.176 59.377 58.200 0.000 0.000 0.991 30 S CB 0.028 63.228 63.200 0.001 0.000 0.823 30 S HN 0.354 nan 8.310 nan 0.000 0.469 31 L N 0.450 121.673 121.223 0.000 0.000 2.693 31 L HA 0.282 4.622 4.340 0.000 0.000 0.235 31 L C -0.366 176.504 176.870 -0.000 0.000 1.127 31 L CA -0.090 54.750 54.840 0.000 0.000 0.914 31 L CB -0.004 42.055 42.059 0.000 0.000 1.193 31 L HN 0.022 nan 8.230 nan 0.000 0.502 32 D N 1.293 121.693 120.400 -0.000 0.000 2.699 32 D HA -0.151 4.489 4.640 0.000 0.000 0.239 32 D C 0.235 176.534 176.300 -0.001 0.000 1.136 32 D CA 1.009 55.009 54.000 -0.000 0.000 0.668 32 D CB -0.485 40.315 40.800 -0.000 0.000 1.060 32 D HN 0.413 nan 8.370 nan 0.000 0.429 33 A N 0.292 123.111 122.820 -0.001 0.000 2.325 33 A HA 0.696 5.016 4.320 0.000 0.000 0.333 33 A C -2.377 175.206 177.584 -0.002 0.000 1.155 33 A CA -1.377 50.659 52.037 -0.001 0.000 0.814 33 A CB 1.227 20.226 19.000 -0.001 0.000 1.206 33 A HN -0.143 nan 8.150 nan 0.000 0.482 34 P HA 0.042 nan 4.420 nan 0.000 0.264 34 P C 0.926 178.224 177.300 -0.003 0.000 1.193 34 P CA -0.263 62.835 63.100 -0.002 0.000 0.763 34 P CB 0.471 32.170 31.700 -0.002 0.000 0.810 35 L N 4.602 125.823 121.223 -0.003 0.000 2.081 35 L HA -0.194 4.146 4.340 0.000 0.000 0.212 35 L C 1.983 178.850 176.870 -0.004 0.000 1.080 35 L CA 2.643 57.481 54.840 -0.004 0.000 0.754 35 L CB -1.638 40.418 42.059 -0.004 0.000 0.893 35 L HN 0.454 nan 8.230 nan 0.000 0.433 36 T N -3.999 110.552 114.554 -0.004 0.000 3.051 36 T HA -0.099 4.251 4.350 0.000 0.000 0.269 36 T C 1.779 176.476 174.700 -0.005 0.000 1.127 36 T CA 0.967 63.064 62.100 -0.004 0.000 1.107 36 T CB -0.761 68.104 68.868 -0.004 0.000 0.898 36 T HN 0.542 nan 8.240 nan 0.000 0.517 37 S N 0.296 115.993 115.700 -0.004 0.000 2.558 37 S HA 0.226 4.696 4.470 0.000 0.000 0.217 37 S C 0.526 175.123 174.600 -0.005 0.000 0.975 37 S CA -0.588 57.609 58.200 -0.004 0.000 0.912 37 S CB -0.389 62.809 63.200 -0.003 0.000 0.776 37 S HN 0.335 nan 8.310 nan 0.000 0.526 38 V N 2.409 122.319 119.914 -0.006 0.000 2.432 38 V HA 0.466 4.586 4.120 0.000 0.000 0.271 38 V C 0.213 176.302 176.094 -0.009 0.000 1.046 38 V CA -0.442 61.854 62.300 -0.007 0.000 0.945 38 V CB 0.619 32.438 31.823 -0.007 0.000 0.992 38 V HN 0.338 nan 8.190 nan 0.000 0.471 39 R N 3.197 123.691 120.500 -0.010 0.000 2.480 39 R HA 0.757 5.097 4.340 0.000 0.000 0.306 39 R C -1.430 174.860 176.300 -0.017 0.000 0.958 39 R CA -0.486 55.606 56.100 -0.013 0.000 0.861 39 R CB 2.266 32.559 30.300 -0.012 0.000 1.171 39 R HN 0.566 nan 8.270 nan 0.000 0.445 40 V N 5.338 125.239 119.914 -0.022 0.000 2.604 40 V HA 0.521 4.641 4.120 0.000 0.000 0.305 40 V C -0.315 175.757 176.094 -0.038 0.000 1.043 40 V CA -0.707 61.576 62.300 -0.029 0.000 0.888 40 V CB 2.082 33.889 31.823 -0.027 0.000 0.995 40 V HN 0.636 nan 8.190 nan 0.000 0.429 41 I N 5.297 125.835 120.570 -0.053 0.000 2.436 41 I HA 0.504 4.675 4.170 0.000 0.000 0.289 41 I C -0.679 175.377 176.117 -0.101 0.000 1.010 41 I CA -0.367 60.892 61.300 -0.070 0.000 1.098 41 I CB 1.915 39.870 38.000 -0.075 0.000 1.266 41 I HN 0.412 nan 8.210 nan 0.000 0.434 42 I N 5.328 125.840 120.570 -0.095 0.000 2.336 42 I HA 0.341 4.511 4.170 0.000 0.000 0.292 42 I C -0.274 175.759 176.117 -0.139 0.000 0.991 42 I CA -0.180 61.051 61.300 -0.114 0.000 1.227 42 I CB 1.754 39.709 38.000 -0.075 0.000 1.366 42 I HN 0.490 nan 8.210 nan 0.000 0.466 43 T N 5.406 119.832 114.554 -0.213 0.000 2.815 43 T HA 0.286 4.636 4.350 0.000 0.000 0.289 43 T C -0.378 174.260 174.700 -0.103 0.000 1.000 43 T CA -0.650 61.334 62.100 -0.192 0.000 0.958 43 T CB 0.968 69.610 68.868 -0.376 0.000 0.944 43 T HN 0.472 nan 8.240 nan 0.000 0.442 44 E N 3.051 123.227 120.200 -0.039 0.000 2.313 44 E HA 0.451 4.801 4.350 0.000 0.000 0.272 44 E C -0.369 176.250 176.600 0.032 0.000 1.038 44 E CA -0.413 55.979 56.400 -0.013 0.000 0.863 44 E CB 1.052 30.744 29.700 -0.014 0.000 1.060 44 E HN 0.506 nan 8.360 nan 0.000 0.402 45 M N 1.838 121.453 119.600 0.026 0.000 2.383 45 M HA 0.434 4.914 4.480 0.000 0.000 0.325 45 M C -0.313 176.010 176.300 0.039 0.000 1.092 45 M CA -0.837 54.507 55.300 0.073 0.000 0.961 45 M CB 1.946 34.575 32.600 0.050 0.000 1.672 45 M HN 0.459 nan 8.290 nan 0.000 0.438 46 A N 2.674 125.495 122.820 0.003 0.000 2.445 46 A HA 0.233 4.553 4.320 0.000 0.000 0.242 46 A C 0.964 178.512 177.584 -0.059 0.000 1.075 46 A CA -0.359 51.601 52.037 -0.129 0.000 0.777 46 A CB 0.340 19.082 19.000 -0.429 0.000 1.013 46 A HN 0.980 nan 8.150 nan 0.000 0.493 47 K N 1.988 122.366 120.400 -0.035 0.000 2.281 47 K HA -0.143 4.177 4.320 0.000 0.000 0.203 47 K C 1.366 177.991 176.600 0.042 0.000 1.046 47 K CA 1.510 57.816 56.287 0.031 0.000 0.938 47 K CB -0.139 32.371 32.500 0.017 0.000 0.737 47 K HN 0.737 nan 8.250 nan 0.000 0.458 48 G N 0.000 108.779 108.800 -0.036 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 0.485 175.498 174.900 0.187 0.000 1.175 48 G CA -0.197 44.917 45.100 0.023 0.000 0.781 48 G HN 0.440 nan 8.290 nan 0.000 0.542 49 H N -1.560 117.566 119.070 0.094 0.000 2.784 49 H HA 0.282 4.838 4.556 0.000 0.000 0.273 49 H C -0.860 174.583 175.328 0.192 0.000 1.112 49 H CA -0.609 55.502 56.048 0.106 0.000 1.162 49 H CB 0.928 30.742 29.762 0.086 0.000 1.586 49 H HN 0.219 nan 8.280 nan 0.000 0.548 50 F N 1.607 121.623 119.950 0.110 0.000 2.507 50 F HA 0.555 5.082 4.527 0.000 0.000 0.328 50 F C -0.122 175.697 175.800 0.033 0.000 1.136 50 F CA -0.999 57.033 58.000 0.054 0.000 0.930 50 F CB 1.296 40.323 39.000 0.044 0.000 1.166 50 F HN -0.078 nan 8.300 nan 0.000 0.436 51 G N 6.269 114.830 108.800 -0.399 0.000 2.448 51 G HA2 0.676 4.636 3.960 0.000 0.000 0.324 51 G HA3 0.676 4.636 3.960 0.000 0.000 0.324 51 G C -1.557 172.979 174.900 -0.607 0.000 1.203 51 G CA -0.722 44.135 45.100 -0.405 0.000 0.954 51 G HN 0.607 nan 8.290 nan 0.000 0.480 52 I N 1.320 121.634 120.570 -0.427 0.000 2.468 52 I HA 0.403 4.573 4.170 0.000 0.000 0.285 52 I C 0.896 176.911 176.117 -0.171 0.000 1.039 52 I CA -0.349 60.757 61.300 -0.323 0.000 1.074 52 I CB 1.974 39.790 38.000 -0.307 0.000 1.228 52 I HN 0.908 nan 8.210 nan 0.000 0.436 53 G N 4.104 112.831 108.800 -0.122 0.000 2.198 53 G HA2 -0.162 3.798 3.960 0.000 0.000 0.260 53 G HA3 -0.162 3.798 3.960 0.000 0.000 0.260 53 G C 0.985 175.842 174.900 -0.071 0.000 1.025 53 G CA 0.514 45.567 45.100 -0.078 0.000 0.769 53 G HN 1.548 nan 8.290 nan 0.000 0.507 54 G N -1.976 106.773 108.800 -0.084 0.000 2.179 54 G HA2 -0.199 3.761 3.960 0.000 0.000 0.260 54 G HA3 -0.199 3.761 3.960 0.000 0.000 0.260 54 G C 0.045 174.907 174.900 -0.064 0.000 0.977 54 G CA 0.976 46.037 45.100 -0.065 0.000 0.641 54 G HN 0.963 nan 8.290 nan 0.000 0.533 55 E N -0.125 120.025 120.200 -0.083 0.000 2.207 55 E HA 0.563 4.913 4.350 0.000 0.000 0.270 55 E C 0.805 177.347 176.600 -0.096 0.000 0.927 55 E CA -0.896 55.461 56.400 -0.071 0.000 0.799 55 E CB 1.275 30.939 29.700 -0.060 0.000 1.172 55 E HN 0.272 nan 8.360 nan 0.000 0.404 56 L N 2.000 123.186 121.223 -0.061 0.000 2.499 56 L HA -0.025 4.315 4.340 0.000 0.000 0.273 56 L C 1.571 178.400 176.870 -0.069 0.000 1.195 56 L CA 0.028 54.837 54.840 -0.051 0.000 0.882 56 L CB 0.503 42.557 42.059 -0.008 0.000 1.133 56 L HN 0.705 nan 8.230 nan 0.000 0.483 57 A N 2.742 125.502 122.820 -0.100 0.000 1.948 57 A HA -0.225 4.096 4.320 0.000 0.000 0.220 57 A C 2.372 179.966 177.584 0.017 0.000 1.177 57 A CA 2.016 54.011 52.037 -0.070 0.000 0.636 57 A CB -0.606 18.426 19.000 0.052 0.000 0.815 57 A HN 0.934 nan 8.150 nan 0.000 0.449 58 S N 0.812 116.535 115.700 0.039 0.000 2.407 58 S HA -0.231 4.239 4.470 0.000 0.000 0.235 58 S C 1.443 176.052 174.600 0.015 0.000 1.036 58 S CA 1.658 59.879 58.200 0.035 0.000 1.013 58 S CB -0.407 62.811 63.200 0.030 0.000 0.820 58 S HN 0.764 nan 8.310 nan 0.000 0.476 59 K N 0.263 120.664 120.400 0.001 0.000 2.699 59 K HA 0.591 4.911 4.320 0.000 0.000 0.210 59 K C -0.407 176.186 176.600 -0.011 0.000 1.076 59 K CA -0.443 55.842 56.287 -0.004 0.000 1.109 59 K CB 0.492 32.989 32.500 -0.006 0.000 0.862 59 K HN 0.303 nan 8.250 nan 0.000 0.470 60 V N 0.000 119.907 119.914 -0.012 0.000 2.409 60 V HA 0.000 4.120 4.120 0.000 0.000 0.244 60 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 60 V CB 0.000 31.799 31.823 -0.040 0.000 1.184 60 V HN 0.000 nan 8.190 nan 0.000 0.556