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_G 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 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.019 0.000 1.302 2 L N 6.329 127.548 121.223 -0.007 0.000 2.457 2 L HA 0.718 5.058 4.340 0.000 0.000 0.266 2 L C -2.322 174.553 176.870 0.009 0.000 0.979 2 L CA -0.388 54.450 54.840 -0.004 0.000 0.857 2 L CB 1.687 43.768 42.059 0.038 0.000 1.213 2 L HN 0.691 nan 8.230 nan 0.000 0.418 3 L N 5.681 126.902 121.223 -0.003 0.000 2.410 3 L HA 0.648 4.988 4.340 0.000 0.000 0.270 3 L C -1.871 175.008 176.870 0.016 0.000 0.983 3 L CA -0.525 54.321 54.840 0.009 0.000 0.822 3 L CB 2.053 44.113 42.059 0.001 0.000 1.285 3 L HN 0.528 nan 8.230 nan 0.000 0.409 4 L N 4.992 126.232 121.223 0.029 0.000 2.346 4 L HA 0.622 4.963 4.340 0.000 0.000 0.276 4 L C -0.155 176.736 176.870 0.034 0.000 1.006 4 L CA -0.330 54.532 54.840 0.038 0.000 0.817 4 L CB 1.773 43.864 42.059 0.053 0.000 1.272 4 L HN 0.674 nan 8.230 nan 0.000 0.421 5 R N 2.670 123.191 120.500 0.036 0.000 2.476 5 R HA 0.765 5.105 4.340 0.000 0.000 0.305 5 R C -0.912 175.419 176.300 0.051 0.000 0.965 5 R CA -0.665 55.458 56.100 0.039 0.000 0.867 5 R CB 1.344 31.665 30.300 0.034 0.000 1.176 5 R HN 0.520 nan 8.270 nan 0.000 0.447 6 I N 1.801 122.402 120.570 0.052 0.000 2.353 6 I HA 0.443 4.613 4.170 0.000 0.000 0.293 6 I C -0.580 175.586 176.117 0.082 0.000 0.992 6 I CA 0.243 61.581 61.300 0.064 0.000 1.268 6 I CB 2.021 40.049 38.000 0.047 0.000 1.387 6 I HN 0.831 nan 8.210 nan 0.000 0.478 7 T N 8.015 122.645 114.554 0.126 0.000 2.807 7 T HA 0.730 5.080 4.350 0.000 0.000 0.279 7 T C -0.577 174.251 174.700 0.213 0.000 0.993 7 T CA -0.767 61.437 62.100 0.173 0.000 0.970 7 T CB 0.759 69.743 68.868 0.193 0.000 0.950 7 T HN 0.892 nan 8.240 nan 0.000 0.441 8 M N 3.126 122.802 119.600 0.127 0.000 2.578 8 M HA 0.588 5.068 4.480 0.000 0.000 0.276 8 M C -1.821 174.444 176.300 -0.058 0.000 1.245 8 M CA -1.236 54.037 55.300 -0.044 0.000 0.871 8 M CB 1.409 33.967 32.600 -0.070 0.000 1.722 8 M HN 0.405 nan 8.290 nan 0.000 0.473 9 L N 2.591 123.682 121.223 -0.219 0.000 2.540 9 L HA 0.173 4.513 4.340 0.000 0.000 0.276 9 L C 0.417 177.241 176.870 -0.077 0.000 1.212 9 L CA 0.964 55.718 54.840 -0.144 0.000 0.893 9 L CB -0.117 41.800 42.059 -0.237 0.000 1.138 9 L HN 0.770 nan 8.230 nan 0.000 0.491 10 E N 1.828 122.007 120.200 -0.036 0.000 2.537 10 E HA 0.207 4.557 4.350 0.000 0.000 0.269 10 E C 0.926 177.500 176.600 -0.044 0.000 1.038 10 E CA 1.343 57.724 56.400 -0.033 0.000 0.977 10 E CB 0.174 29.857 29.700 -0.028 0.000 0.973 10 E HN 0.832 nan 8.360 nan 0.000 0.456 11 G N 1.821 110.599 108.800 -0.036 0.000 2.260 11 G HA2 -0.157 3.803 3.960 0.000 0.000 0.179 11 G HA3 -0.157 3.803 3.960 0.000 0.000 0.179 11 G C -0.067 174.813 174.900 -0.034 0.000 1.002 11 G CA -0.574 44.505 45.100 -0.036 0.000 0.677 11 G HN 0.284 nan 8.290 nan 0.000 0.486 12 R N 1.392 121.870 120.500 -0.036 0.000 2.528 12 R HA 0.648 4.988 4.340 0.000 0.000 0.271 12 R C 0.965 177.251 176.300 -0.023 0.000 1.056 12 R CA 0.216 56.296 56.100 -0.033 0.000 1.117 12 R CB 0.936 31.214 30.300 -0.037 0.000 1.085 12 R HN 0.641 nan 8.270 nan 0.000 0.530 13 S N -0.522 115.166 115.700 -0.021 0.000 2.592 13 S HA 0.024 4.494 4.470 0.000 0.000 0.271 13 S C 1.101 175.694 174.600 -0.013 0.000 1.326 13 S CA -0.303 57.887 58.200 -0.015 0.000 1.024 13 S CB 0.928 64.119 63.200 -0.014 0.000 0.921 13 S HN 0.497 nan 8.310 nan 0.000 0.527 14 T N 1.324 115.872 114.554 -0.010 0.000 2.649 14 T HA -0.230 4.120 4.350 0.000 0.000 0.268 14 T C 1.610 176.306 174.700 -0.007 0.000 1.036 14 T CA 2.221 64.317 62.100 -0.007 0.000 1.157 14 T CB -0.596 68.269 68.868 -0.006 0.000 0.861 14 T HN 0.884 nan 8.240 nan 0.000 0.445 15 E N 0.246 120.442 120.200 -0.008 0.000 2.107 15 E HA -0.135 4.215 4.350 0.000 0.000 0.191 15 E C 2.281 178.877 176.600 -0.008 0.000 0.982 15 E CA 0.760 57.156 56.400 -0.007 0.000 0.809 15 E CB -0.041 29.655 29.700 -0.007 0.000 0.756 15 E HN 0.568 nan 8.360 nan 0.000 0.459 16 Q N 0.468 120.262 119.800 -0.011 0.000 2.061 16 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 16 Q C 2.201 178.195 176.000 -0.011 0.000 0.984 16 Q CA 1.785 57.580 55.803 -0.013 0.000 0.846 16 Q CB -0.018 28.709 28.738 -0.019 0.000 0.902 16 Q HN 0.163 nan 8.270 nan 0.000 0.421 17 K N 0.055 120.449 120.400 -0.010 0.000 2.057 17 K HA -0.093 4.228 4.320 0.000 0.000 0.206 17 K C 2.070 178.669 176.600 -0.002 0.000 1.050 17 K CA 1.048 57.331 56.287 -0.006 0.000 0.935 17 K CB -0.133 32.364 32.500 -0.005 0.000 0.715 17 K HN 0.143 nan 8.250 nan 0.000 0.439 18 A N 1.272 124.091 122.820 -0.002 0.000 1.933 18 A HA -0.202 4.118 4.320 0.000 0.000 0.218 18 A C 2.025 179.609 177.584 -0.000 0.000 1.175 18 A CA 1.763 53.800 52.037 -0.000 0.000 0.628 18 A CB -0.300 18.700 19.000 -0.001 0.000 0.814 18 A HN 0.268 nan 8.150 nan 0.000 0.444 19 E N -0.569 119.629 120.200 -0.003 0.000 2.158 19 E HA -0.064 4.286 4.350 0.000 0.000 0.191 19 E C 1.652 178.251 176.600 -0.002 0.000 0.982 19 E CA 0.576 56.974 56.400 -0.003 0.000 0.823 19 E CB -0.292 29.405 29.700 -0.006 0.000 0.766 19 E HN 0.313 nan 8.360 nan 0.000 0.468 20 L N 0.385 121.607 121.223 -0.002 0.000 2.046 20 L HA 0.030 4.370 4.340 0.000 0.000 0.208 20 L C 2.258 179.132 176.870 0.006 0.000 1.077 20 L CA 1.940 56.781 54.840 0.001 0.000 0.747 20 L CB -1.268 40.790 42.059 -0.001 0.000 0.896 20 L HN 0.259 nan 8.230 nan 0.000 0.432 21 A N 0.101 122.926 122.820 0.007 0.000 1.898 21 A HA -0.207 4.113 4.320 0.000 0.000 0.216 21 A C 2.344 179.935 177.584 0.012 0.000 1.181 21 A CA 1.636 53.681 52.037 0.012 0.000 0.620 21 A CB -0.422 18.585 19.000 0.011 0.000 0.819 21 A HN 0.546 nan 8.150 nan 0.000 0.442 22 R N -0.518 119.986 120.500 0.007 0.000 2.075 22 R HA 0.256 4.596 4.340 0.000 0.000 0.226 22 R C 2.203 178.506 176.300 0.005 0.000 1.114 22 R CA 1.309 57.413 56.100 0.006 0.000 0.972 22 R CB -0.751 29.552 30.300 0.004 0.000 0.869 22 R HN 0.238 nan 8.270 nan 0.000 0.437 23 A N 1.477 124.298 122.820 0.003 0.000 1.902 23 A HA -0.076 4.244 4.320 0.000 0.000 0.217 23 A C 2.120 179.705 177.584 0.002 0.000 1.181 23 A CA 1.125 53.161 52.037 -0.001 0.000 0.623 23 A CB -0.375 18.623 19.000 -0.003 0.000 0.818 23 A HN 0.248 nan 8.150 nan 0.000 0.443 24 L N -0.289 120.940 121.223 0.009 0.000 2.131 24 L HA -0.009 4.331 4.340 0.000 0.000 0.206 24 L C 2.705 179.591 176.870 0.026 0.000 1.087 24 L CA 1.876 56.726 54.840 0.017 0.000 0.767 24 L CB -1.237 40.837 42.059 0.025 0.000 0.917 24 L HN 0.331 nan 8.230 nan 0.000 0.441 25 S N -0.158 115.558 115.700 0.025 0.000 2.348 25 S HA -0.183 4.288 4.470 0.000 0.000 0.221 25 S C 2.140 176.754 174.600 0.023 0.000 1.033 25 S CA 1.251 59.470 58.200 0.031 0.000 1.010 25 S CB -0.338 62.877 63.200 0.025 0.000 0.891 25 S HN 0.513 nan 8.310 nan 0.000 0.442 26 A N 1.520 124.346 122.820 0.010 0.000 1.902 26 A HA 0.085 4.405 4.320 0.000 0.000 0.217 26 A C 2.347 179.922 177.584 -0.014 0.000 1.181 26 A CA 1.763 53.800 52.037 0.000 0.000 0.623 26 A CB -1.090 17.907 19.000 -0.005 0.000 0.818 26 A HN 0.524 nan 8.150 nan 0.000 0.443 27 A N -0.365 122.443 122.820 -0.020 0.000 1.972 27 A HA 0.184 4.504 4.320 0.000 0.000 0.219 27 A C 2.420 179.952 177.584 -0.086 0.000 1.169 27 A CA 1.995 54.001 52.037 -0.052 0.000 0.635 27 A CB -0.778 18.193 19.000 -0.048 0.000 0.810 27 A HN 1.006 nan 8.150 nan 0.000 0.446 28 A N -0.355 122.452 122.820 -0.020 0.000 1.930 28 A HA 0.327 4.647 4.320 0.000 0.000 0.215 28 A C 2.462 180.080 177.584 0.056 0.000 1.176 28 A CA 1.551 53.606 52.037 0.030 0.000 0.632 28 A CB -0.901 18.218 19.000 0.199 0.000 0.819 28 A HN 0.943 nan 8.150 nan 0.000 0.445 29 A N 0.314 123.162 122.820 0.047 0.000 1.865 29 A HA 0.065 4.386 4.320 0.000 0.000 0.217 29 A C 2.528 180.114 177.584 0.004 0.000 1.191 29 A CA 2.440 54.504 52.037 0.045 0.000 0.623 29 A CB -1.151 17.866 19.000 0.028 0.000 0.826 29 A HN 1.042 nan 8.150 nan 0.000 0.444 30 A N -0.376 122.420 122.820 -0.040 0.000 1.858 30 A HA 0.174 4.494 4.320 0.000 0.000 0.216 30 A C 2.555 180.066 177.584 -0.121 0.000 1.190 30 A CA 2.292 54.291 52.037 -0.063 0.000 0.617 30 A CB -1.159 17.803 19.000 -0.063 0.000 0.827 30 A HN 1.148 nan 8.150 nan 0.000 0.443 31 A N -1.383 121.287 122.820 -0.249 0.000 1.902 31 A HA 0.024 4.344 4.320 0.000 0.000 0.217 31 A C 1.649 178.981 177.584 -0.421 0.000 1.181 31 A CA 1.603 53.377 52.037 -0.439 0.000 0.623 31 A CB -0.596 17.943 19.000 -0.768 0.000 0.818 31 A HN 0.481 nan 8.150 nan 0.000 0.443 32 F N -0.560 119.393 119.950 0.004 0.000 2.727 32 F HA 0.215 4.742 4.527 0.000 0.000 0.302 32 F C 0.437 176.239 175.800 0.003 0.000 1.097 32 F CA -0.553 57.450 58.000 0.004 0.000 1.330 32 F CB -0.131 38.872 39.000 0.005 0.000 1.084 32 F HN 0.223 nan 8.300 nan 0.000 0.578 33 D N 1.702 122.164 120.400 0.103 0.000 2.699 33 D HA -0.149 4.492 4.640 0.000 0.000 0.239 33 D C -0.391 175.956 176.300 0.080 0.000 1.136 33 D CA 0.685 54.727 54.000 0.071 0.000 0.668 33 D CB -0.710 40.128 40.800 0.063 0.000 1.060 33 D HN 0.231 nan 8.370 nan 0.000 0.429 34 V N -1.916 118.051 119.914 0.089 0.000 2.864 34 V HA 0.799 4.919 4.120 0.000 0.000 0.314 34 V C -2.522 173.601 176.094 0.048 0.000 1.073 34 V CA -1.626 60.714 62.300 0.067 0.000 0.956 34 V CB 2.214 34.081 31.823 0.074 0.000 1.023 34 V HN -0.175 nan 8.190 nan 0.000 0.435 35 P HA 0.155 nan 4.420 nan 0.000 0.268 35 P C 0.701 178.018 177.300 0.028 0.000 1.204 35 P CA -0.133 62.983 63.100 0.026 0.000 0.768 35 P CB 0.874 32.586 31.700 0.020 0.000 0.842 36 L N 4.631 125.868 121.223 0.023 0.000 2.051 36 L HA -0.273 4.068 4.340 0.000 0.000 0.214 36 L C 2.143 179.026 176.870 0.021 0.000 1.076 36 L CA 2.534 57.388 54.840 0.022 0.000 0.758 36 L CB -1.468 40.600 42.059 0.015 0.000 0.890 36 L HN 0.464 nan 8.230 nan 0.000 0.433 37 A N -1.326 121.504 122.820 0.017 0.000 2.076 37 A HA -0.182 4.138 4.320 0.000 0.000 0.220 37 A C 2.044 179.638 177.584 0.017 0.000 1.160 37 A CA 1.731 53.777 52.037 0.015 0.000 0.653 37 A CB -0.504 18.503 19.000 0.012 0.000 0.801 37 A HN 0.581 nan 8.150 nan 0.000 0.455 38 E N -0.333 119.879 120.200 0.020 0.000 2.478 38 E HA 0.098 4.448 4.350 0.000 0.000 0.194 38 E C -0.101 176.513 176.600 0.024 0.000 1.045 38 E CA 0.041 56.453 56.400 0.020 0.000 0.868 38 E CB 0.062 29.774 29.700 0.020 0.000 0.885 38 E HN 0.336 nan 8.360 nan 0.000 0.505 39 V N 2.328 122.260 119.914 0.029 0.000 2.488 39 V HA 0.129 4.250 4.120 0.000 0.000 0.277 39 V C 0.349 176.460 176.094 0.027 0.000 1.046 39 V CA -0.133 62.188 62.300 0.035 0.000 0.986 39 V CB 0.772 32.622 31.823 0.045 0.000 0.989 39 V HN -0.041 nan 8.190 nan 0.000 0.475 40 R N 3.840 124.356 120.500 0.026 0.000 2.460 40 R HA 0.757 5.097 4.340 0.000 0.000 0.303 40 R C -0.937 175.378 176.300 0.025 0.000 0.968 40 R CA -0.432 55.681 56.100 0.021 0.000 0.889 40 R CB 1.620 31.930 30.300 0.016 0.000 1.123 40 R HN 0.719 nan 8.270 nan 0.000 0.455 41 L N 3.265 124.502 121.223 0.024 0.000 2.410 41 L HA 0.613 4.953 4.340 0.000 0.000 0.270 41 L C -1.410 175.474 176.870 0.023 0.000 0.983 41 L CA -0.885 53.971 54.840 0.026 0.000 0.822 41 L CB 1.393 43.468 42.059 0.028 0.000 1.285 41 L HN 0.453 nan 8.230 nan 0.000 0.409 42 I N 5.418 126.003 120.570 0.025 0.000 2.441 42 I HA 0.461 4.631 4.170 0.000 0.000 0.295 42 I C -0.178 175.957 176.117 0.029 0.000 0.994 42 I CA -0.623 60.692 61.300 0.024 0.000 1.144 42 I CB 1.733 39.748 38.000 0.024 0.000 1.314 42 I HN 0.406 nan 8.210 nan 0.000 0.445 43 I N 5.541 126.127 120.570 0.027 0.000 2.377 43 I HA 0.395 4.565 4.170 0.000 0.000 0.293 43 I C -0.358 175.780 176.117 0.035 0.000 0.987 43 I CA -0.668 60.650 61.300 0.030 0.000 1.185 43 I CB 1.127 39.139 38.000 0.021 0.000 1.341 43 I HN 0.376 nan 8.210 nan 0.000 0.455 44 Q N 5.911 125.740 119.800 0.048 0.000 2.337 44 Q HA 0.476 4.816 4.340 0.000 0.000 0.270 44 Q C -1.160 174.881 176.000 0.068 0.000 1.043 44 Q CA -0.662 55.175 55.803 0.057 0.000 0.794 44 Q CB 3.089 31.869 28.738 0.069 0.000 1.281 44 Q HN 0.591 nan 8.270 nan 0.000 0.446 45 E N 1.011 121.245 120.200 0.057 0.000 2.222 45 E HA 0.622 4.972 4.350 0.000 0.000 0.272 45 E C -0.897 175.750 176.600 0.079 0.000 0.982 45 E CA -0.778 55.655 56.400 0.054 0.000 0.842 45 E CB 2.233 31.947 29.700 0.022 0.000 1.144 45 E HN 0.165 nan 8.360 nan 0.000 0.397 46 V N 3.331 123.304 119.914 0.098 0.000 2.709 46 V HA 0.350 4.470 4.120 0.000 0.000 0.308 46 V C -2.320 173.810 176.094 0.060 0.000 1.062 46 V CA -1.967 60.412 62.300 0.132 0.000 0.901 46 V CB 2.060 34.053 31.823 0.283 0.000 1.003 46 V HN 0.608 nan 8.190 nan 0.000 0.425 47 P HA 0.221 nan 4.420 nan 0.000 0.272 47 P C -2.232 175.073 177.300 0.009 0.000 1.230 47 P CA -1.511 61.535 63.100 -0.090 0.000 0.788 47 P CB 0.354 31.897 31.700 -0.262 0.000 0.949 48 P HA -0.163 nan 4.420 nan 0.000 0.218 48 P C 1.276 178.651 177.300 0.125 0.000 1.146 48 P CA 1.963 65.103 63.100 0.066 0.000 0.813 48 P CB -0.803 30.910 31.700 0.023 0.000 0.778 49 T N -5.418 109.199 114.554 0.105 0.000 3.085 49 T HA -0.055 4.295 4.350 0.000 0.000 0.263 49 T C 1.239 176.137 174.700 0.331 0.000 1.127 49 T CA 0.876 63.080 62.100 0.174 0.000 1.103 49 T CB -0.880 68.078 68.868 0.150 0.000 0.921 49 T HN 0.143 nan 8.240 nan 0.000 0.510 50 H N -1.006 118.125 119.070 0.102 0.000 2.549 50 H HA 0.361 4.917 4.556 0.000 0.000 0.279 50 H C -0.584 174.827 175.328 0.138 0.000 1.018 50 H CA -1.482 54.621 56.048 0.091 0.000 1.175 50 H CB 0.077 29.889 29.762 0.084 0.000 1.485 50 H HN 0.442 nan 8.280 nan 0.000 0.543 51 W N 1.287 122.655 121.300 0.113 0.000 2.538 51 W HA 0.465 5.125 4.660 0.000 0.000 0.322 51 W C -1.196 175.347 176.519 0.041 0.000 1.028 51 W CA -0.441 56.940 57.345 0.061 0.000 1.228 51 W CB 1.936 31.424 29.460 0.047 0.000 1.356 51 W HN -0.239 nan 8.180 nan 0.000 0.452 52 T N 4.597 119.122 114.554 -0.049 0.000 2.861 52 T HA 0.588 4.938 4.350 0.000 0.000 0.287 52 T C -1.068 173.635 174.700 0.005 0.000 1.003 52 T CA -0.302 61.806 62.100 0.014 0.000 0.977 52 T CB 1.947 70.784 68.868 -0.052 0.000 0.996 52 T HN 0.141 nan 8.240 nan 0.000 0.448 53 V N 1.900 121.864 119.914 0.084 0.000 2.686 53 V HA 0.668 4.788 4.120 0.000 0.000 0.306 53 V C 0.972 177.093 176.094 0.045 0.000 1.065 53 V CA -0.492 61.852 62.300 0.075 0.000 0.894 53 V CB 1.436 33.343 31.823 0.139 0.000 1.004 53 V HN 1.165 nan 8.190 nan 0.000 0.424 54 G N 2.811 111.624 108.800 0.023 0.000 2.296 54 G HA2 0.051 4.011 3.960 0.000 0.000 0.282 54 G HA3 0.051 4.011 3.960 0.000 0.000 0.282 54 G C 1.282 176.188 174.900 0.009 0.000 1.014 54 G CA 1.164 46.273 45.100 0.014 0.000 0.812 54 G HN 2.485 nan 8.290 nan 0.000 0.508 55 G N -1.397 107.403 108.800 0.001 0.000 2.225 55 G HA2 -0.243 3.718 3.960 0.000 0.000 0.254 55 G HA3 -0.243 3.718 3.960 0.000 0.000 0.254 55 G C 0.500 175.406 174.900 0.011 0.000 0.988 55 G CA 0.624 45.722 45.100 -0.002 0.000 0.625 55 G HN 1.721 nan 8.290 nan 0.000 0.527 56 I N 2.536 123.122 120.570 0.027 0.000 2.354 56 I HA 0.585 4.755 4.170 0.000 0.000 0.292 56 I C 1.032 177.188 176.117 0.066 0.000 0.989 56 I CA -0.152 61.172 61.300 0.040 0.000 1.188 56 I CB 1.355 39.377 38.000 0.037 0.000 1.342 56 I HN 0.408 nan 8.210 nan 0.000 0.457 57 S N 7.441 123.184 115.700 0.072 0.000 2.566 57 S HA 0.036 4.506 4.470 0.000 0.000 0.280 57 S C 1.194 175.861 174.600 0.112 0.000 1.343 57 S CA -0.467 57.798 58.200 0.108 0.000 1.036 57 S CB 0.983 64.246 63.200 0.106 0.000 0.866 57 S HN 0.737 nan 8.310 nan 0.000 0.526 58 M N 1.991 121.679 119.600 0.147 0.000 2.279 58 M HA -0.074 4.407 4.480 0.000 0.000 0.264 58 M C 2.462 178.798 176.300 0.061 0.000 1.062 58 M CA 1.724 57.086 55.300 0.103 0.000 1.099 58 M CB -2.017 30.639 32.600 0.093 0.000 1.394 58 M HN 0.966 nan 8.290 nan 0.000 0.426 59 A N -0.345 122.514 122.820 0.065 0.000 1.969 59 A HA -0.081 4.239 4.320 0.000 0.000 0.218 59 A C 1.284 178.889 177.584 0.035 0.000 1.169 59 A CA 0.796 52.858 52.037 0.041 0.000 0.635 59 A CB -0.420 18.605 19.000 0.042 0.000 0.810 59 A HN 0.363 nan 8.150 nan 0.000 0.445 60 E N 1.682 121.908 120.200 0.044 0.000 2.127 60 E HA 0.202 4.553 4.350 0.000 0.000 0.295 60 E C 0.315 176.934 176.600 0.031 0.000 1.155 60 E CA -0.080 56.341 56.400 0.035 0.000 1.201 60 E CB -0.914 28.809 29.700 0.038 0.000 1.083 60 E HN 0.609 nan 8.360 nan 0.000 0.472 61 L N 0.000 121.237 121.223 0.023 0.000 2.949 61 L HA 0.000 4.340 4.340 0.000 0.000 0.249 61 L CA 0.000 54.850 54.840 0.016 0.000 0.813 61 L CB 0.000 42.065 42.059 0.011 0.000 0.961 61 L HN 0.000 nan 8.230 nan 0.000 0.502