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_A DATA FIRST_RESID 1 DATA SEQUENCE MLLLRITMLE GRSTEQKAEL ARALSAAAAA AFDVPLAEVR LIIQEVPPTH DATA SEQUENCE WTVGGISMAE L 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 0.000 176.275 176.300 -0.041 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 2 L N 4.807 126.012 121.223 -0.029 0.000 2.457 2 L HA 0.742 5.183 4.340 0.169 0.000 0.266 2 L C -2.270 174.587 176.870 -0.022 0.000 0.979 2 L CA -0.480 54.335 54.840 -0.041 0.000 0.857 2 L CB 1.777 43.833 42.059 -0.005 0.000 1.213 2 L HN 0.787 nan 8.230 nan 0.000 0.418 3 L N 5.572 126.774 121.223 -0.035 0.000 2.385 3 L HA 0.653 5.094 4.340 0.169 0.000 0.273 3 L C -1.774 175.090 176.870 -0.009 0.000 0.990 3 L CA -0.508 54.324 54.840 -0.014 0.000 0.821 3 L CB 1.972 44.022 42.059 -0.015 0.000 1.279 3 L HN 0.507 nan 8.230 nan 0.000 0.412 4 L N 5.225 126.455 121.223 0.011 0.000 2.334 4 L HA 0.630 5.071 4.340 0.169 0.000 0.276 4 L C 0.054 176.938 176.870 0.022 0.000 1.014 4 L CA -0.247 54.606 54.840 0.021 0.000 0.815 4 L CB 1.517 43.600 42.059 0.040 0.000 1.268 4 L HN 0.586 nan 8.230 nan 0.000 0.428 5 R N 3.213 123.729 120.500 0.027 0.000 2.483 5 R HA 0.585 5.026 4.340 0.169 0.000 0.303 5 R C -1.425 174.902 176.300 0.045 0.000 0.987 5 R CA -0.473 55.646 56.100 0.032 0.000 0.881 5 R CB 1.045 31.361 30.300 0.026 0.000 1.177 5 R HN 0.625 nan 8.270 nan 0.000 0.451 6 I N 3.250 123.849 120.570 0.048 0.000 2.353 6 I HA 0.243 4.514 4.170 0.169 0.000 0.293 6 I C -0.028 176.137 176.117 0.080 0.000 0.992 6 I CA -0.342 60.995 61.300 0.061 0.000 1.268 6 I CB 2.103 40.130 38.000 0.045 0.000 1.387 6 I HN 0.454 nan 8.210 nan 0.000 0.478 7 T N 7.938 122.566 114.554 0.124 0.000 2.786 7 T HA 0.663 5.114 4.350 0.169 0.000 0.283 7 T C -0.341 174.492 174.700 0.221 0.000 0.992 7 T CA -0.642 61.566 62.100 0.181 0.000 0.954 7 T CB 1.002 69.999 68.868 0.214 0.000 0.934 7 T HN 0.608 nan 8.240 nan 0.000 0.440 8 M N 1.976 121.651 119.600 0.126 0.000 2.569 8 M HA 0.646 5.228 4.480 0.169 0.000 0.279 8 M C -1.837 174.414 176.300 -0.082 0.000 1.253 8 M CA -1.288 53.981 55.300 -0.051 0.000 0.867 8 M CB 1.385 33.943 32.600 -0.069 0.000 1.727 8 M HN 0.217 nan 8.290 nan 0.000 0.467 9 L N 3.153 124.218 121.223 -0.264 0.000 2.453 9 L HA 0.230 4.672 4.340 0.169 0.000 0.272 9 L C 0.523 177.330 176.870 -0.106 0.000 1.182 9 L CA 0.687 55.411 54.840 -0.193 0.000 0.858 9 L CB 0.555 42.419 42.059 -0.325 0.000 1.120 9 L HN 0.882 nan 8.230 nan 0.000 0.474 10 E N 2.765 122.931 120.200 -0.056 0.000 2.391 10 E HA 0.420 4.872 4.350 0.169 0.000 0.255 10 E C 0.596 177.164 176.600 -0.054 0.000 1.187 10 E CA 0.094 56.467 56.400 -0.045 0.000 0.941 10 E CB 0.517 30.199 29.700 -0.030 0.000 1.010 10 E HN 0.775 nan 8.360 nan 0.000 0.458 11 G N 0.764 109.538 108.800 -0.043 0.000 2.229 11 G HA2 -0.159 3.902 3.960 0.169 0.000 0.189 11 G HA3 -0.159 3.902 3.960 0.169 0.000 0.189 11 G C 0.083 174.959 174.900 -0.039 0.000 1.000 11 G CA -0.240 44.835 45.100 -0.041 0.000 0.663 11 G HN 0.401 nan 8.290 nan 0.000 0.493 12 R N 1.295 121.770 120.500 -0.041 0.000 2.543 12 R HA 0.645 5.087 4.340 0.169 0.000 0.268 12 R C 0.953 177.237 176.300 -0.026 0.000 1.067 12 R CA 0.252 56.331 56.100 -0.036 0.000 1.142 12 R CB 0.892 31.167 30.300 -0.041 0.000 1.110 12 R HN 0.659 nan 8.270 nan 0.000 0.549 13 S N -0.995 114.692 115.700 -0.022 0.000 2.592 13 S HA 0.016 4.588 4.470 0.169 0.000 0.271 13 S C 1.347 175.939 174.600 -0.014 0.000 1.326 13 S CA -0.010 58.180 58.200 -0.017 0.000 1.024 13 S CB 1.010 64.201 63.200 -0.015 0.000 0.921 13 S HN 0.651 nan 8.310 nan 0.000 0.527 14 T N -0.309 114.238 114.554 -0.011 0.000 2.929 14 T HA -0.082 4.370 4.350 0.169 0.000 0.271 14 T C 1.093 175.789 174.700 -0.007 0.000 1.085 14 T CA 1.370 63.465 62.100 -0.008 0.000 1.125 14 T CB -0.594 68.271 68.868 -0.006 0.000 0.874 14 T HN 0.711 nan 8.240 nan 0.000 0.494 15 E N 1.561 121.756 120.200 -0.008 0.000 2.072 15 E HA -0.036 4.416 4.350 0.169 0.000 0.190 15 E C 2.561 179.157 176.600 -0.008 0.000 0.982 15 E CA 1.034 57.429 56.400 -0.007 0.000 0.803 15 E CB -0.397 29.299 29.700 -0.007 0.000 0.755 15 E HN 0.645 nan 8.360 nan 0.000 0.453 16 Q N 0.767 120.560 119.800 -0.011 0.000 2.061 16 Q HA -0.178 4.264 4.340 0.169 0.000 0.204 16 Q C 2.070 178.064 176.000 -0.011 0.000 0.984 16 Q CA 1.484 57.280 55.803 -0.013 0.000 0.846 16 Q CB -0.200 28.527 28.738 -0.019 0.000 0.902 16 Q HN 0.169 nan 8.270 nan 0.000 0.421 17 K N 0.240 120.634 120.400 -0.010 0.000 2.057 17 K HA -0.102 4.319 4.320 0.169 0.000 0.207 17 K C 2.095 178.694 176.600 -0.002 0.000 1.049 17 K CA 1.111 57.394 56.287 -0.006 0.000 0.931 17 K CB -0.144 32.352 32.500 -0.006 0.000 0.714 17 K HN 0.160 nan 8.250 nan 0.000 0.440 18 A N 1.104 123.923 122.820 -0.002 0.000 1.969 18 A HA -0.181 4.241 4.320 0.169 0.000 0.218 18 A C 1.994 179.578 177.584 0.001 0.000 1.169 18 A CA 1.632 53.669 52.037 0.000 0.000 0.635 18 A CB -0.264 18.736 19.000 -0.000 0.000 0.810 18 A HN 0.247 nan 8.150 nan 0.000 0.445 19 E N 0.128 120.327 120.200 -0.001 0.000 2.216 19 E HA -0.009 4.442 4.350 0.169 0.000 0.192 19 E C 1.735 178.336 176.600 0.001 0.000 0.988 19 E CA 0.729 57.128 56.400 -0.001 0.000 0.834 19 E CB -0.376 29.322 29.700 -0.003 0.000 0.772 19 E HN 0.597 nan 8.360 nan 0.000 0.479 20 L N -0.230 120.994 121.223 0.001 0.000 2.093 20 L HA -0.044 4.397 4.340 0.169 0.000 0.208 20 L C 2.461 179.337 176.870 0.010 0.000 1.085 20 L CA 1.061 55.904 54.840 0.004 0.000 0.755 20 L CB -0.537 41.523 42.059 0.003 0.000 0.904 20 L HN 0.193 nan 8.230 nan 0.000 0.435 21 A N -0.139 122.686 122.820 0.010 0.000 1.898 21 A HA -0.207 4.214 4.320 0.169 0.000 0.216 21 A C 2.483 180.076 177.584 0.015 0.000 1.181 21 A CA 1.451 53.496 52.037 0.014 0.000 0.620 21 A CB -0.492 18.515 19.000 0.012 0.000 0.819 21 A HN 0.284 nan 8.150 nan 0.000 0.442 22 R N -0.439 120.067 120.500 0.011 0.000 2.062 22 R HA -0.053 4.389 4.340 0.169 0.000 0.231 22 R C 2.362 178.669 176.300 0.011 0.000 1.136 22 R CA 1.414 57.520 56.100 0.010 0.000 0.948 22 R CB -0.422 29.882 30.300 0.006 0.000 0.845 22 R HN 0.426 nan 8.270 nan 0.000 0.430 23 A N 1.016 123.841 122.820 0.008 0.000 1.930 23 A HA -0.089 4.333 4.320 0.169 0.000 0.217 23 A C 2.246 179.838 177.584 0.012 0.000 1.175 23 A CA 1.037 53.078 52.037 0.007 0.000 0.627 23 A CB -0.410 18.592 19.000 0.003 0.000 0.815 23 A HN 0.317 nan 8.150 nan 0.000 0.443 24 L N -0.673 120.561 121.223 0.019 0.000 2.109 24 L HA -0.101 4.341 4.340 0.169 0.000 0.207 24 L C 2.805 179.700 176.870 0.042 0.000 1.086 24 L CA 1.213 56.071 54.840 0.031 0.000 0.760 24 L CB -0.394 41.688 42.059 0.037 0.000 0.910 24 L HN 0.283 nan 8.230 nan 0.000 0.437 25 S N 0.202 115.924 115.700 0.037 0.000 2.356 25 S HA -0.180 4.391 4.470 0.169 0.000 0.223 25 S C 2.241 176.864 174.600 0.038 0.000 1.032 25 S CA 1.295 59.520 58.200 0.043 0.000 1.005 25 S CB -0.351 62.869 63.200 0.032 0.000 0.867 25 S HN 0.486 nan 8.310 nan 0.000 0.449 26 A N 1.586 124.420 122.820 0.023 0.000 1.902 26 A HA 0.095 4.516 4.320 0.169 0.000 0.217 26 A C 2.354 179.942 177.584 0.006 0.000 1.181 26 A CA 1.732 53.778 52.037 0.014 0.000 0.623 26 A CB -1.089 17.914 19.000 0.005 0.000 0.818 26 A HN 0.517 nan 8.150 nan 0.000 0.443 27 A N -0.225 122.597 122.820 0.003 0.000 1.933 27 A HA 0.159 4.581 4.320 0.169 0.000 0.218 27 A C 2.473 180.035 177.584 -0.037 0.000 1.175 27 A CA 2.085 54.108 52.037 -0.022 0.000 0.628 27 A CB -0.898 18.090 19.000 -0.019 0.000 0.814 27 A HN 1.020 nan 8.150 nan 0.000 0.444 28 A N -0.229 122.618 122.820 0.045 0.000 1.897 28 A HA 0.252 4.673 4.320 0.169 0.000 0.215 28 A C 2.506 180.180 177.584 0.151 0.000 1.181 28 A CA 1.810 53.941 52.037 0.157 0.000 0.620 28 A CB -1.030 18.140 19.000 0.284 0.000 0.821 28 A HN 1.021 nan 8.150 nan 0.000 0.443 29 A N 0.187 123.063 122.820 0.094 0.000 1.873 29 A HA 0.041 4.462 4.320 0.169 0.000 0.218 29 A C 2.539 180.139 177.584 0.027 0.000 1.193 29 A CA 2.577 54.658 52.037 0.073 0.000 0.629 29 A CB -1.177 17.849 19.000 0.044 0.000 0.826 29 A HN 1.086 nan 8.150 nan 0.000 0.447 30 A N -0.431 122.378 122.820 -0.020 0.000 1.858 30 A HA 0.176 4.597 4.320 0.169 0.000 0.216 30 A C 2.558 180.073 177.584 -0.114 0.000 1.190 30 A CA 2.303 54.310 52.037 -0.051 0.000 0.617 30 A CB -1.154 17.814 19.000 -0.053 0.000 0.827 30 A HN 1.154 nan 8.150 nan 0.000 0.443 31 A N -1.246 121.430 122.820 -0.239 0.000 1.902 31 A HA 0.033 4.454 4.320 0.169 0.000 0.217 31 A C 1.626 178.919 177.584 -0.484 0.000 1.181 31 A CA 1.555 53.320 52.037 -0.454 0.000 0.623 31 A CB -0.623 17.927 19.000 -0.749 0.000 0.818 31 A HN 0.496 nan 8.150 nan 0.000 0.443 32 F N -0.738 119.214 119.950 0.004 0.000 2.693 32 F HA 0.253 4.782 4.527 0.004 0.000 0.303 32 F C 0.052 175.854 175.800 0.003 0.000 1.097 32 F CA -0.390 57.613 58.000 0.004 0.000 1.330 32 F CB -0.569 38.433 39.000 0.004 0.000 1.067 32 F HN 0.192 nan 8.300 nan 0.000 0.565 33 D N 0.744 121.201 120.400 0.096 0.000 2.697 33 D HA -0.124 4.618 4.640 0.169 0.000 0.238 33 D C -0.472 175.878 176.300 0.083 0.000 1.152 33 D CA 0.732 54.773 54.000 0.068 0.000 0.666 33 D CB -0.555 40.277 40.800 0.054 0.000 1.037 33 D HN 0.193 nan 8.370 nan 0.000 0.423 34 V N -2.157 117.812 119.914 0.092 0.000 2.769 34 V HA 0.871 5.093 4.120 0.169 0.000 0.312 34 V C -2.455 173.670 176.094 0.051 0.000 1.061 34 V CA -2.078 60.264 62.300 0.070 0.000 0.931 34 V CB 2.320 34.188 31.823 0.076 0.000 1.010 34 V HN -0.114 nan 8.190 nan 0.000 0.433 35 P HA 0.101 nan 4.420 nan 0.000 0.265 35 P C 0.698 178.016 177.300 0.030 0.000 1.193 35 P CA -0.073 63.043 63.100 0.027 0.000 0.765 35 P CB 0.658 32.370 31.700 0.021 0.000 0.823 36 L N 4.658 125.896 121.223 0.026 0.000 2.081 36 L HA -0.249 4.193 4.340 0.169 0.000 0.212 36 L C 2.105 178.988 176.870 0.023 0.000 1.080 36 L CA 2.430 57.286 54.840 0.026 0.000 0.754 36 L CB -1.510 40.560 42.059 0.019 0.000 0.893 36 L HN 0.457 nan 8.230 nan 0.000 0.433 37 A N -1.004 121.827 122.820 0.018 0.000 2.024 37 A HA -0.206 4.215 4.320 0.169 0.000 0.220 37 A C 2.045 179.638 177.584 0.016 0.000 1.164 37 A CA 1.794 53.840 52.037 0.015 0.000 0.643 37 A CB -0.571 18.437 19.000 0.012 0.000 0.806 37 A HN 0.694 nan 8.150 nan 0.000 0.451 38 E N -0.294 119.918 120.200 0.019 0.000 2.478 38 E HA 0.094 4.545 4.350 0.169 0.000 0.194 38 E C -0.477 176.134 176.600 0.019 0.000 1.045 38 E CA -0.149 56.261 56.400 0.017 0.000 0.868 38 E CB 0.137 29.847 29.700 0.017 0.000 0.885 38 E HN 0.369 nan 8.360 nan 0.000 0.505 39 V N 2.554 122.483 119.914 0.025 0.000 2.455 39 V HA 0.146 4.368 4.120 0.169 0.000 0.273 39 V C 0.205 176.312 176.094 0.022 0.000 1.045 39 V CA -0.222 62.096 62.300 0.029 0.000 0.976 39 V CB 0.623 32.472 31.823 0.043 0.000 0.993 39 V HN 0.051 nan 8.190 nan 0.000 0.475 40 R N 3.842 124.352 120.500 0.017 0.000 2.540 40 R HA 0.778 5.220 4.340 0.169 0.000 0.287 40 R C -0.826 175.485 176.300 0.018 0.000 0.980 40 R CA -0.481 55.627 56.100 0.015 0.000 0.966 40 R CB 1.476 31.781 30.300 0.009 0.000 1.106 40 R HN 0.726 nan 8.270 nan 0.000 0.480 41 L N 2.949 124.183 121.223 0.018 0.000 2.438 41 L HA 0.561 5.002 4.340 0.169 0.000 0.270 41 L C -1.521 175.360 176.870 0.019 0.000 0.972 41 L CA -0.818 54.034 54.840 0.021 0.000 0.831 41 L CB 1.351 43.425 42.059 0.025 0.000 1.273 41 L HN 0.429 nan 8.230 nan 0.000 0.405 42 I N 5.676 126.258 120.570 0.020 0.000 2.412 42 I HA 0.466 4.737 4.170 0.169 0.000 0.296 42 I C -0.091 176.042 176.117 0.026 0.000 0.987 42 I CA -0.684 60.628 61.300 0.021 0.000 1.180 42 I CB 1.635 39.648 38.000 0.020 0.000 1.340 42 I HN 0.439 nan 8.210 nan 0.000 0.455 43 I N 4.964 125.548 120.570 0.024 0.000 2.404 43 I HA 0.425 4.696 4.170 0.169 0.000 0.293 43 I C -0.416 175.720 176.117 0.032 0.000 0.992 43 I CA -0.702 60.614 61.300 0.027 0.000 1.149 43 I CB 1.699 39.711 38.000 0.019 0.000 1.315 43 I HN 0.493 nan 8.210 nan 0.000 0.446 44 Q N 5.355 125.181 119.800 0.044 0.000 2.290 44 Q HA 0.383 4.825 4.340 0.169 0.000 0.269 44 Q C -1.378 174.661 176.000 0.065 0.000 1.016 44 Q CA -0.466 55.369 55.803 0.054 0.000 0.754 44 Q CB 1.773 30.550 28.738 0.064 0.000 1.247 44 Q HN 0.506 nan 8.270 nan 0.000 0.451 45 E N 1.543 121.776 120.200 0.054 0.000 2.222 45 E HA 0.659 5.110 4.350 0.169 0.000 0.272 45 E C -1.090 175.554 176.600 0.074 0.000 0.982 45 E CA -0.970 55.460 56.400 0.050 0.000 0.842 45 E CB 2.175 31.886 29.700 0.018 0.000 1.144 45 E HN 0.298 nan 8.360 nan 0.000 0.397 46 V N 3.085 123.051 119.914 0.087 0.000 2.709 46 V HA 0.314 4.536 4.120 0.169 0.000 0.308 46 V C -2.426 173.699 176.094 0.051 0.000 1.062 46 V CA -2.104 60.270 62.300 0.123 0.000 0.901 46 V CB 2.056 34.046 31.823 0.278 0.000 1.003 46 V HN 0.567 nan 8.190 nan 0.000 0.425 47 P HA 0.216 nan 4.420 nan 0.000 0.272 47 P C -2.036 175.269 177.300 0.007 0.000 1.223 47 P CA -1.366 61.675 63.100 -0.097 0.000 0.784 47 P CB 0.240 31.763 31.700 -0.295 0.000 0.923 48 P HA -0.194 nan 4.420 nan 0.000 0.217 48 P C 1.124 178.495 177.300 0.118 0.000 1.148 48 P CA 1.981 65.114 63.100 0.056 0.000 0.828 48 P CB -0.839 30.871 31.700 0.016 0.000 0.783 49 T N -4.915 109.695 114.554 0.095 0.000 3.072 49 T HA -0.109 4.343 4.350 0.169 0.000 0.266 49 T C 1.383 176.279 174.700 0.326 0.000 1.127 49 T CA 0.995 63.197 62.100 0.170 0.000 1.107 49 T CB -1.131 67.829 68.868 0.153 0.000 0.910 49 T HN 0.382 nan 8.240 nan 0.000 0.513 50 H N -1.407 117.728 119.070 0.109 0.000 2.592 50 H HA 0.226 4.883 4.556 0.168 0.000 0.279 50 H C -0.542 174.880 175.328 0.156 0.000 1.089 50 H CA -0.773 55.335 56.048 0.101 0.000 1.150 50 H CB 0.450 30.267 29.762 0.092 0.000 1.575 50 H HN 0.337 nan 8.280 nan 0.000 0.547 51 W N 3.245 124.613 121.300 0.114 0.000 2.554 51 W HA 0.242 5.002 4.660 0.166 0.000 0.324 51 W C -0.810 175.733 176.519 0.040 0.000 1.018 51 W CA -0.619 56.763 57.345 0.061 0.000 1.243 51 W CB 1.700 31.189 29.460 0.048 0.000 1.345 51 W HN -0.074 nan 8.180 nan 0.000 0.441 52 T N 2.196 116.743 114.554 -0.011 0.000 2.908 52 T HA 0.779 5.230 4.350 0.169 0.000 0.290 52 T C -1.311 173.385 174.700 -0.006 0.000 1.034 52 T CA -0.629 61.495 62.100 0.039 0.000 1.010 52 T CB 2.277 71.138 68.868 -0.012 0.000 1.068 52 T HN 0.132 nan 8.240 nan 0.000 0.481 53 V N 1.249 121.204 119.914 0.068 0.000 2.686 53 V HA 0.690 4.911 4.120 0.169 0.000 0.306 53 V C 1.120 177.237 176.094 0.038 0.000 1.065 53 V CA -0.237 62.100 62.300 0.061 0.000 0.894 53 V CB 1.099 33.002 31.823 0.132 0.000 1.004 53 V HN 1.545 nan 8.190 nan 0.000 0.424 54 G N 2.852 111.661 108.800 0.016 0.000 2.258 54 G HA2 0.053 4.115 3.960 0.169 0.000 0.274 54 G HA3 0.053 4.115 3.960 0.169 0.000 0.274 54 G C 1.263 176.167 174.900 0.006 0.000 1.021 54 G CA 1.180 46.287 45.100 0.011 0.000 0.798 54 G HN 2.492 nan 8.290 nan 0.000 0.507 55 G N -2.081 106.718 108.800 -0.002 0.000 2.195 55 G HA2 -0.080 3.982 3.960 0.169 0.000 0.246 55 G HA3 -0.080 3.982 3.960 0.169 0.000 0.246 55 G C 0.313 175.218 174.900 0.009 0.000 0.984 55 G CA 0.531 45.628 45.100 -0.005 0.000 0.633 55 G HN 1.695 nan 8.290 nan 0.000 0.525 56 I N 2.196 122.781 120.570 0.026 0.000 2.433 56 I HA 0.687 4.959 4.170 0.169 0.000 0.292 56 I C 0.826 176.984 176.117 0.069 0.000 1.001 56 I CA -0.981 60.343 61.300 0.040 0.000 1.119 56 I CB 1.576 39.597 38.000 0.036 0.000 1.289 56 I HN 0.566 nan 8.210 nan 0.000 0.438 57 S N 7.485 123.230 115.700 0.075 0.000 2.576 57 S HA 0.065 4.637 4.470 0.169 0.000 0.272 57 S C 1.214 175.884 174.600 0.117 0.000 1.352 57 S CA -0.348 57.920 58.200 0.113 0.000 1.021 57 S CB 0.541 63.808 63.200 0.111 0.000 0.887 57 S HN 0.655 nan 8.310 nan 0.000 0.542 58 M N 1.669 121.360 119.600 0.150 0.000 2.296 58 M HA -0.047 4.534 4.480 0.169 0.000 0.265 58 M C 2.482 178.818 176.300 0.059 0.000 1.064 58 M CA 1.657 57.018 55.300 0.102 0.000 1.109 58 M CB -2.110 30.539 32.600 0.082 0.000 1.396 58 M HN 0.969 nan 8.290 nan 0.000 0.430 59 A N -0.243 122.614 122.820 0.062 0.000 2.125 59 A HA -0.109 4.313 4.320 0.169 0.000 0.219 59 A C 0.872 178.477 177.584 0.035 0.000 1.156 59 A CA 0.912 52.973 52.037 0.040 0.000 0.671 59 A CB -0.557 18.468 19.000 0.041 0.000 0.794 59 A HN 0.325 nan 8.150 nan 0.000 0.459 60 E N 0.842 121.068 120.200 0.043 0.000 1.944 60 E HA 0.392 4.844 4.350 0.169 0.000 0.272 60 E C -0.216 176.402 176.600 0.030 0.000 1.195 60 E CA 0.153 56.574 56.400 0.035 0.000 0.926 60 E CB 0.121 29.844 29.700 0.039 0.000 1.051 60 E HN 0.481 nan 8.360 nan 0.000 0.404 61 L N 0.000 121.236 121.223 0.022 0.000 2.949 61 L HA 0.000 4.441 4.340 0.169 0.000 0.249 61 L CA 0.000 54.850 54.840 0.016 0.000 0.813 61 L CB 0.000 42.067 42.059 0.013 0.000 0.961 61 L HN 0.000 nan 8.230 nan 0.000 0.502