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 3mb2_1_I DATA FIRST_RESID 1 DATA SEQUENCE MLLLRITMLE GRSTEQKAEL ARALSAAAAA AFDVPLAEVR LIIQEVPPTH DATA SEQUENCE WTVGGISMAE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.006 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 L N 5.289 126.516 121.223 0.006 0.000 2.441 2 L HA 0.821 5.161 4.340 -0.001 0.000 0.270 2 L C -2.422 174.462 176.870 0.023 0.000 0.973 2 L CA -0.260 54.587 54.840 0.013 0.000 0.842 2 L CB 2.008 44.099 42.059 0.052 0.000 1.239 2 L HN 0.880 nan 8.230 nan 0.000 0.406 3 L N 5.208 126.441 121.223 0.016 0.000 2.408 3 L HA 0.705 5.044 4.340 -0.001 0.000 0.268 3 L C -1.693 175.195 176.870 0.029 0.000 0.986 3 L CA -0.443 54.411 54.840 0.022 0.000 0.820 3 L CB 1.817 43.883 42.059 0.012 0.000 1.303 3 L HN 0.559 nan 8.230 nan 0.000 0.411 4 L N 4.383 125.629 121.223 0.037 0.000 2.346 4 L HA 0.645 4.984 4.340 -0.001 0.000 0.276 4 L C -0.647 176.245 176.870 0.037 0.000 1.006 4 L CA -0.777 54.089 54.840 0.043 0.000 0.817 4 L CB 1.942 44.033 42.059 0.054 0.000 1.272 4 L HN 0.641 nan 8.230 nan 0.000 0.421 5 R N 2.888 123.412 120.500 0.039 0.000 2.476 5 R HA 0.634 4.973 4.340 -0.001 0.000 0.305 5 R C -1.313 175.018 176.300 0.051 0.000 0.965 5 R CA -0.435 55.689 56.100 0.041 0.000 0.867 5 R CB 1.444 31.767 30.300 0.038 0.000 1.176 5 R HN 0.622 nan 8.270 nan 0.000 0.447 6 I N 3.512 124.111 120.570 0.048 0.000 2.359 6 I HA 0.284 4.453 4.170 -0.001 0.000 0.294 6 I C -0.219 175.940 176.117 0.069 0.000 0.987 6 I CA -0.495 60.837 61.300 0.054 0.000 1.225 6 I CB 2.176 40.196 38.000 0.033 0.000 1.366 6 I HN 0.563 nan 8.210 nan 0.000 0.466 7 T N 7.553 122.171 114.554 0.107 0.000 2.797 7 T HA 0.648 4.997 4.350 -0.001 0.000 0.279 7 T C -0.491 174.284 174.700 0.125 0.000 0.991 7 T CA -0.553 61.640 62.100 0.154 0.000 0.979 7 T CB 1.359 70.367 68.868 0.235 0.000 0.943 7 T HN 0.509 nan 8.240 nan 0.000 0.444 8 M N 3.159 122.780 119.600 0.034 0.000 2.413 8 M HA 0.459 4.938 4.480 -0.001 0.000 0.287 8 M C -1.651 174.557 176.300 -0.153 0.000 1.186 8 M CA -0.815 54.406 55.300 -0.132 0.000 0.927 8 M CB 1.793 34.352 32.600 -0.069 0.000 1.715 8 M HN 0.494 nan 8.290 nan 0.000 0.478 9 L N 3.058 124.103 121.223 -0.296 0.000 2.456 9 L HA 0.118 4.457 4.340 -0.001 0.000 0.272 9 L C 0.363 177.166 176.870 -0.112 0.000 1.189 9 L CA 0.267 54.985 54.840 -0.203 0.000 0.846 9 L CB 0.546 42.435 42.059 -0.284 0.000 1.111 9 L HN 0.704 nan 8.230 nan 0.000 0.475 10 E N 1.274 121.436 120.200 -0.064 0.000 2.459 10 E HA 0.124 4.474 4.350 -0.001 0.000 0.264 10 E C 0.844 177.410 176.600 -0.057 0.000 1.055 10 E CA 1.156 57.526 56.400 -0.050 0.000 0.957 10 E CB 0.348 30.023 29.700 -0.042 0.000 0.952 10 E HN 0.826 nan 8.360 nan 0.000 0.448 11 G N 1.682 110.455 108.800 -0.046 0.000 2.260 11 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.179 11 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.179 11 G C 0.062 174.937 174.900 -0.042 0.000 1.002 11 G CA -0.447 44.627 45.100 -0.043 0.000 0.677 11 G HN 0.357 nan 8.290 nan 0.000 0.486 12 R N 1.453 121.926 120.500 -0.044 0.000 2.528 12 R HA 0.662 5.002 4.340 -0.001 0.000 0.271 12 R C 1.195 177.478 176.300 -0.029 0.000 1.056 12 R CA 0.523 56.599 56.100 -0.039 0.000 1.117 12 R CB 0.952 31.225 30.300 -0.045 0.000 1.085 12 R HN 0.475 nan 8.270 nan 0.000 0.530 13 S N -0.726 114.959 115.700 -0.025 0.000 2.624 13 S HA 0.035 4.505 4.470 -0.001 0.000 0.263 13 S C 1.198 175.788 174.600 -0.017 0.000 1.287 13 S CA 0.096 58.285 58.200 -0.020 0.000 0.990 13 S CB 1.161 64.350 63.200 -0.018 0.000 0.950 13 S HN 0.738 nan 8.310 nan 0.000 0.561 14 T N -1.441 113.105 114.554 -0.013 0.000 2.942 14 T HA 0.027 4.376 4.350 -0.001 0.000 0.265 14 T C 1.396 176.090 174.700 -0.010 0.000 1.062 14 T CA 0.951 63.045 62.100 -0.011 0.000 1.139 14 T CB -0.736 68.127 68.868 -0.008 0.000 0.883 14 T HN 0.722 nan 8.240 nan 0.000 0.468 15 E N 1.383 121.577 120.200 -0.010 0.000 2.058 15 E HA -0.215 4.134 4.350 -0.001 0.000 0.194 15 E C 2.551 179.144 176.600 -0.012 0.000 0.997 15 E CA 1.527 57.921 56.400 -0.010 0.000 0.801 15 E CB -0.243 29.451 29.700 -0.010 0.000 0.746 15 E HN 0.653 nan 8.360 nan 0.000 0.450 16 Q N 0.618 120.410 119.800 -0.015 0.000 2.061 16 Q HA -0.183 4.156 4.340 -0.001 0.000 0.204 16 Q C 2.110 178.101 176.000 -0.016 0.000 0.984 16 Q CA 1.408 57.200 55.803 -0.017 0.000 0.846 16 Q CB -0.035 28.690 28.738 -0.023 0.000 0.902 16 Q HN 0.138 nan 8.270 nan 0.000 0.421 17 K N -0.021 120.371 120.400 -0.015 0.000 2.057 17 K HA -0.077 4.243 4.320 -0.001 0.000 0.206 17 K C 2.062 178.658 176.600 -0.007 0.000 1.050 17 K CA 1.028 57.308 56.287 -0.012 0.000 0.935 17 K CB -0.110 32.384 32.500 -0.011 0.000 0.715 17 K HN 0.138 nan 8.250 nan 0.000 0.439 18 A N 1.298 124.114 122.820 -0.006 0.000 1.930 18 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 18 A C 2.035 179.617 177.584 -0.004 0.000 1.175 18 A CA 1.691 53.725 52.037 -0.004 0.000 0.627 18 A CB -0.342 18.655 19.000 -0.004 0.000 0.815 18 A HN 0.232 nan 8.150 nan 0.000 0.443 19 E N -0.374 119.822 120.200 -0.007 0.000 2.150 19 E HA -0.124 4.226 4.350 -0.001 0.000 0.193 19 E C 1.681 178.277 176.600 -0.006 0.000 0.985 19 E CA 0.826 57.222 56.400 -0.007 0.000 0.814 19 E CB -0.335 29.359 29.700 -0.009 0.000 0.752 19 E HN 0.349 nan 8.360 nan 0.000 0.466 20 L N 0.094 121.313 121.223 -0.006 0.000 2.072 20 L HA 0.092 4.432 4.340 -0.001 0.000 0.205 20 L C 2.233 179.104 176.870 0.001 0.000 1.079 20 L CA 1.874 56.711 54.840 -0.005 0.000 0.752 20 L CB -1.231 40.823 42.059 -0.008 0.000 0.906 20 L HN 0.209 nan 8.230 nan 0.000 0.436 21 A N -0.794 122.027 122.820 0.002 0.000 1.902 21 A HA -0.238 4.081 4.320 -0.001 0.000 0.217 21 A C 2.542 180.129 177.584 0.006 0.000 1.181 21 A CA 1.780 53.822 52.037 0.007 0.000 0.623 21 A CB -0.557 18.447 19.000 0.006 0.000 0.818 21 A HN 0.391 nan 8.150 nan 0.000 0.443 22 R N -0.449 120.052 120.500 0.002 0.000 2.066 22 R HA -0.079 4.261 4.340 -0.001 0.000 0.232 22 R C 2.323 178.623 176.300 -0.000 0.000 1.131 22 R CA 1.458 57.559 56.100 0.001 0.000 0.955 22 R CB -0.401 29.898 30.300 -0.001 0.000 0.851 22 R HN 0.433 nan 8.270 nan 0.000 0.432 23 A N 0.913 123.731 122.820 -0.003 0.000 1.930 23 A HA -0.071 4.249 4.320 -0.001 0.000 0.217 23 A C 2.203 179.783 177.584 -0.006 0.000 1.175 23 A CA 0.980 53.013 52.037 -0.007 0.000 0.627 23 A CB -0.357 18.638 19.000 -0.009 0.000 0.815 23 A HN 0.325 nan 8.150 nan 0.000 0.443 24 L N -0.739 120.485 121.223 0.001 0.000 2.131 24 L HA -0.086 4.253 4.340 -0.001 0.000 0.206 24 L C 2.788 179.666 176.870 0.014 0.000 1.087 24 L CA 1.116 55.960 54.840 0.008 0.000 0.767 24 L CB -0.384 41.685 42.059 0.017 0.000 0.917 24 L HN 0.278 nan 8.230 nan 0.000 0.441 25 S N 0.274 115.984 115.700 0.016 0.000 2.356 25 S HA -0.197 4.272 4.470 -0.001 0.000 0.223 25 S C 2.225 176.832 174.600 0.012 0.000 1.032 25 S CA 1.381 59.594 58.200 0.022 0.000 1.005 25 S CB -0.328 62.883 63.200 0.019 0.000 0.867 25 S HN 0.494 nan 8.310 nan 0.000 0.449 26 A N 1.415 124.235 122.820 0.000 0.000 1.930 26 A HA 0.150 4.470 4.320 -0.001 0.000 0.217 26 A C 2.332 179.899 177.584 -0.028 0.000 1.175 26 A CA 1.642 53.674 52.037 -0.010 0.000 0.627 26 A CB -1.001 17.992 19.000 -0.011 0.000 0.815 26 A HN 0.511 nan 8.150 nan 0.000 0.443 27 A N -0.179 122.619 122.820 -0.036 0.000 1.933 27 A HA 0.184 4.503 4.320 -0.001 0.000 0.218 27 A C 2.470 179.979 177.584 -0.124 0.000 1.175 27 A CA 2.014 54.007 52.037 -0.074 0.000 0.628 27 A CB -0.878 18.083 19.000 -0.064 0.000 0.814 27 A HN 0.969 nan 8.150 nan 0.000 0.444 28 A N -0.165 122.618 122.820 -0.062 0.000 1.872 28 A HA 0.251 4.570 4.320 -0.001 0.000 0.214 28 A C 2.524 180.112 177.584 0.007 0.000 1.187 28 A CA 1.844 53.862 52.037 -0.031 0.000 0.614 28 A CB -1.123 17.969 19.000 0.153 0.000 0.826 28 A HN 1.066 nan 8.150 nan 0.000 0.442 29 A N 0.083 122.921 122.820 0.031 0.000 1.903 29 A HA 0.002 4.321 4.320 -0.001 0.000 0.219 29 A C 2.506 180.085 177.584 -0.009 0.000 1.191 29 A CA 2.666 54.724 52.037 0.035 0.000 0.638 29 A CB -1.086 17.927 19.000 0.022 0.000 0.823 29 A HN 1.100 nan 8.150 nan 0.000 0.451 30 A N -0.650 122.134 122.820 -0.059 0.000 1.872 30 A HA 0.271 4.591 4.320 -0.001 0.000 0.214 30 A C 2.527 180.030 177.584 -0.135 0.000 1.187 30 A CA 1.933 53.926 52.037 -0.075 0.000 0.614 30 A CB -1.035 17.922 19.000 -0.073 0.000 0.826 30 A HN 1.109 nan 8.150 nan 0.000 0.442 31 A N -1.149 121.500 122.820 -0.284 0.000 1.902 31 A HA 0.039 4.359 4.320 -0.001 0.000 0.217 31 A C 1.684 179.019 177.584 -0.416 0.000 1.181 31 A CA 1.260 53.014 52.037 -0.471 0.000 0.623 31 A CB -0.641 17.866 19.000 -0.822 0.000 0.818 31 A HN 0.528 nan 8.150 nan 0.000 0.443 32 F N -0.417 119.535 119.950 0.004 0.000 2.660 32 F HA 0.170 4.696 4.527 -0.001 0.000 0.302 32 F C -0.098 175.704 175.800 0.003 0.000 1.103 32 F CA -0.175 57.827 58.000 0.004 0.000 1.340 32 F CB 0.098 39.100 39.000 0.004 0.000 1.048 32 F HN 0.108 nan 8.300 nan 0.000 0.551 33 D N 1.274 121.740 120.400 0.110 0.000 2.697 33 D HA -0.155 4.484 4.640 -0.001 0.000 0.235 33 D C -0.400 175.949 176.300 0.082 0.000 1.167 33 D CA 0.757 54.802 54.000 0.075 0.000 0.656 33 D CB -0.935 39.903 40.800 0.064 0.000 1.025 33 D HN 0.212 nan 8.370 nan 0.000 0.419 34 V N -2.864 117.103 119.914 0.088 0.000 2.680 34 V HA 0.821 4.940 4.120 -0.001 0.000 0.309 34 V C -2.487 173.636 176.094 0.047 0.000 1.052 34 V CA -2.177 60.164 62.300 0.068 0.000 0.908 34 V CB 2.476 34.346 31.823 0.078 0.000 1.001 34 V HN -0.175 nan 8.190 nan 0.000 0.431 35 P HA 0.096 nan 4.420 nan 0.000 0.264 35 P C 0.772 178.088 177.300 0.027 0.000 1.193 35 P CA -0.028 63.087 63.100 0.025 0.000 0.763 35 P CB 0.704 32.416 31.700 0.020 0.000 0.810 36 L N 5.133 126.369 121.223 0.021 0.000 2.034 36 L HA -0.299 4.040 4.340 -0.001 0.000 0.217 36 L C 2.081 178.962 176.870 0.020 0.000 1.077 36 L CA 2.573 57.425 54.840 0.020 0.000 0.769 36 L CB -1.553 40.513 42.059 0.012 0.000 0.890 36 L HN 0.472 nan 8.230 nan 0.000 0.435 37 A N -1.696 121.134 122.820 0.016 0.000 2.125 37 A HA -0.202 4.117 4.320 -0.001 0.000 0.219 37 A C 2.156 179.750 177.584 0.016 0.000 1.156 37 A CA 1.704 53.749 52.037 0.014 0.000 0.671 37 A CB -0.553 18.453 19.000 0.011 0.000 0.794 37 A HN 0.671 nan 8.150 nan 0.000 0.459 38 E N -0.627 119.585 120.200 0.020 0.000 2.400 38 E HA 0.091 4.440 4.350 -0.001 0.000 0.195 38 E C -0.461 176.154 176.600 0.024 0.000 1.012 38 E CA -0.198 56.215 56.400 0.021 0.000 0.875 38 E CB 0.309 30.023 29.700 0.023 0.000 0.859 38 E HN 0.357 nan 8.360 nan 0.000 0.498 39 V N 2.599 122.530 119.914 0.030 0.000 2.470 39 V HA 0.118 4.237 4.120 -0.001 0.000 0.276 39 V C 0.222 176.332 176.094 0.028 0.000 1.040 39 V CA 0.016 62.337 62.300 0.036 0.000 1.008 39 V CB 0.710 32.559 31.823 0.044 0.000 0.990 39 V HN 0.080 nan 8.190 nan 0.000 0.477 40 R N 4.044 124.560 120.500 0.027 0.000 2.598 40 R HA 0.782 5.121 4.340 -0.001 0.000 0.279 40 R C -0.802 175.514 176.300 0.026 0.000 0.984 40 R CA -0.638 55.476 56.100 0.023 0.000 0.999 40 R CB 1.382 31.693 30.300 0.018 0.000 1.114 40 R HN 0.531 nan 8.270 nan 0.000 0.493 41 L N 2.851 124.088 121.223 0.023 0.000 2.482 41 L HA 0.597 4.937 4.340 -0.001 0.000 0.263 41 L C -1.556 175.327 176.870 0.022 0.000 0.957 41 L CA -0.537 54.318 54.840 0.025 0.000 0.836 41 L CB 1.717 43.792 42.059 0.025 0.000 1.324 41 L HN 0.636 nan 8.230 nan 0.000 0.406 42 I N 5.125 125.709 120.570 0.024 0.000 2.545 42 I HA 0.495 4.664 4.170 -0.001 0.000 0.292 42 I C -0.572 175.560 176.117 0.025 0.000 1.040 42 I CA -0.655 60.659 61.300 0.023 0.000 1.068 42 I CB 2.449 40.463 38.000 0.024 0.000 1.251 42 I HN 0.498 nan 8.210 nan 0.000 0.424 43 I N 5.053 125.637 120.570 0.022 0.000 2.404 43 I HA 0.336 4.505 4.170 -0.001 0.000 0.293 43 I C -0.514 175.620 176.117 0.028 0.000 0.992 43 I CA -0.367 60.947 61.300 0.023 0.000 1.149 43 I CB 1.680 39.688 38.000 0.014 0.000 1.315 43 I HN 0.496 nan 8.210 nan 0.000 0.446 44 Q N 5.557 125.381 119.800 0.039 0.000 2.330 44 Q HA 0.434 4.774 4.340 -0.001 0.000 0.269 44 Q C -1.166 174.865 176.000 0.053 0.000 1.022 44 Q CA -0.687 55.145 55.803 0.048 0.000 0.796 44 Q CB 2.641 31.416 28.738 0.062 0.000 1.271 44 Q HN 0.519 nan 8.270 nan 0.000 0.450 45 E N 1.231 121.457 120.200 0.042 0.000 2.214 45 E HA 0.534 4.884 4.350 -0.001 0.000 0.274 45 E C -0.888 175.748 176.600 0.059 0.000 0.977 45 E CA -0.743 55.677 56.400 0.033 0.000 0.827 45 E CB 2.025 31.730 29.700 0.008 0.000 1.130 45 E HN 0.382 nan 8.360 nan 0.000 0.394 46 V N -0.431 119.524 119.914 0.069 0.000 3.007 46 V HA 0.632 4.751 4.120 -0.001 0.000 0.311 46 V C -2.821 173.290 176.094 0.028 0.000 1.120 46 V CA -2.731 59.627 62.300 0.096 0.000 0.980 46 V CB 1.850 33.814 31.823 0.235 0.000 1.033 46 V HN 0.485 nan 8.190 nan 0.000 0.429 47 P HA 0.385 nan 4.420 nan 0.000 0.274 47 P C -2.390 174.896 177.300 -0.023 0.000 1.246 47 P CA -1.779 61.252 63.100 -0.114 0.000 0.795 47 P CB 0.173 31.710 31.700 -0.272 0.000 1.006 48 P HA -0.156 nan 4.420 nan 0.000 0.220 48 P C 1.229 178.596 177.300 0.111 0.000 1.144 48 P CA 1.864 64.995 63.100 0.051 0.000 0.800 48 P CB -0.789 30.922 31.700 0.018 0.000 0.772 49 T N -6.130 108.471 114.554 0.078 0.000 3.118 49 T HA -0.050 4.299 4.350 -0.001 0.000 0.260 49 T C 1.044 175.969 174.700 0.375 0.000 1.139 49 T CA 0.918 63.124 62.100 0.176 0.000 1.085 49 T CB -0.771 68.182 68.868 0.142 0.000 0.934 49 T HN 0.154 nan 8.240 nan 0.000 0.518 50 H N -1.297 117.840 119.070 0.112 0.000 2.784 50 H HA 0.365 4.921 4.556 -0.000 0.000 0.273 50 H C -0.799 174.623 175.328 0.155 0.000 1.112 50 H CA -1.567 54.540 56.048 0.099 0.000 1.162 50 H CB 0.213 30.032 29.762 0.095 0.000 1.586 50 H HN 0.436 nan 8.280 nan 0.000 0.548 51 W N 1.542 122.913 121.300 0.118 0.000 2.475 51 W HA 0.495 5.155 4.660 -0.001 0.000 0.320 51 W C -1.270 175.276 176.519 0.045 0.000 1.022 51 W CA -0.381 57.002 57.345 0.064 0.000 1.240 51 W CB 1.896 31.384 29.460 0.047 0.000 1.328 51 W HN -0.209 nan 8.180 nan 0.000 0.439 52 T N 4.563 119.049 114.554 -0.113 0.000 2.861 52 T HA 0.437 4.787 4.350 -0.001 0.000 0.287 52 T C -1.090 173.559 174.700 -0.085 0.000 1.003 52 T CA -0.359 61.723 62.100 -0.030 0.000 0.977 52 T CB 1.868 70.689 68.868 -0.078 0.000 0.996 52 T HN 0.300 nan 8.240 nan 0.000 0.448 53 V N 2.858 122.796 119.914 0.039 0.000 2.588 53 V HA 0.763 4.883 4.120 -0.001 0.000 0.304 53 V C 0.615 176.721 176.094 0.021 0.000 1.042 53 V CA 0.464 62.782 62.300 0.030 0.000 0.877 53 V CB 1.048 32.941 31.823 0.117 0.000 0.996 53 V HN 1.191 nan 8.190 nan 0.000 0.425 54 G N 3.990 112.789 108.800 -0.002 0.000 2.341 54 G HA2 0.057 4.017 3.960 -0.001 0.000 0.292 54 G HA3 0.057 4.017 3.960 -0.001 0.000 0.292 54 G C 1.514 176.411 174.900 -0.006 0.000 1.021 54 G CA 1.144 46.243 45.100 -0.002 0.000 0.905 54 G HN 2.739 nan 8.290 nan 0.000 0.508 55 G N -1.815 106.974 108.800 -0.018 0.000 2.225 55 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.254 55 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.254 55 G C 0.287 175.188 174.900 0.000 0.000 0.988 55 G CA 0.525 45.616 45.100 -0.016 0.000 0.625 55 G HN 1.311 nan 8.290 nan 0.000 0.527 56 I N 2.098 122.677 120.570 0.016 0.000 2.404 56 I HA 0.481 4.651 4.170 -0.001 0.000 0.293 56 I C 1.041 177.194 176.117 0.060 0.000 0.992 56 I CA -0.522 60.799 61.300 0.034 0.000 1.149 56 I CB 1.345 39.367 38.000 0.037 0.000 1.315 56 I HN 0.378 nan 8.210 nan 0.000 0.446 57 S N 6.051 121.793 115.700 0.069 0.000 2.579 57 S HA 0.160 4.629 4.470 -0.001 0.000 0.275 57 S C 1.264 175.934 174.600 0.116 0.000 1.345 57 S CA -0.524 57.741 58.200 0.109 0.000 1.031 57 S CB 1.021 64.284 63.200 0.106 0.000 0.892 57 S HN 0.505 nan 8.310 nan 0.000 0.529 58 M N 1.631 121.326 119.600 0.159 0.000 2.144 58 M HA -0.042 4.437 4.480 -0.001 0.000 0.260 58 M C 1.445 177.786 176.300 0.068 0.000 1.067 58 M CA 1.255 56.626 55.300 0.118 0.000 1.095 58 M CB -2.255 30.413 32.600 0.113 0.000 1.365 58 M HN 0.918 nan 8.290 nan 0.000 0.406 59 A N 1.915 124.774 122.820 0.064 0.000 2.500 59 A HA 0.308 4.628 4.320 -0.001 0.000 0.285 59 A C 0.091 177.700 177.584 0.041 0.000 1.183 59 A CA 0.310 52.373 52.037 0.042 0.000 0.851 59 A CB -0.748 18.275 19.000 0.039 0.000 1.091 59 A HN 0.579 nan 8.150 nan 0.000 0.521 60 E N 0.000 120.220 120.200 0.033 0.000 2.725 60 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 60 E CA 0.000 56.419 56.400 0.032 0.000 0.976 60 E CB 0.000 29.720 29.700 0.034 0.000 0.812 60 E HN 0.000 nan 8.360 nan 0.000 0.440