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_E 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 0.000 176.264 176.300 -0.059 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 L N 5.819 126.995 121.223 -0.078 0.000 2.446 2 L HA 0.690 5.029 4.340 -0.001 0.000 0.268 2 L C -2.101 174.694 176.870 -0.124 0.000 0.975 2 L CA -0.619 54.134 54.840 -0.145 0.000 0.848 2 L CB 1.926 43.891 42.059 -0.157 0.000 1.225 2 L HN 0.846 nan 8.230 nan 0.000 0.410 3 L N 5.284 126.427 121.223 -0.133 0.000 2.385 3 L HA 0.647 4.986 4.340 -0.001 0.000 0.273 3 L C -1.404 175.405 176.870 -0.102 0.000 0.990 3 L CA -0.402 54.382 54.840 -0.094 0.000 0.821 3 L CB 1.760 43.782 42.059 -0.061 0.000 1.279 3 L HN 0.481 nan 8.230 nan 0.000 0.412 4 L N 4.661 125.839 121.223 -0.075 0.000 2.334 4 L HA 0.660 4.999 4.340 -0.001 0.000 0.276 4 L C -0.456 176.398 176.870 -0.027 0.000 1.014 4 L CA -0.806 53.999 54.840 -0.058 0.000 0.815 4 L CB 1.726 43.755 42.059 -0.051 0.000 1.268 4 L HN 0.645 nan 8.230 nan 0.000 0.428 5 R N 3.172 123.665 120.500 -0.013 0.000 2.451 5 R HA 0.577 4.916 4.340 -0.001 0.000 0.307 5 R C -1.366 174.948 176.300 0.024 0.000 0.965 5 R CA -0.513 55.590 56.100 0.005 0.000 0.865 5 R CB 1.495 31.799 30.300 0.006 0.000 1.174 5 R HN 0.648 nan 8.270 nan 0.000 0.455 6 I N 3.123 123.710 120.570 0.028 0.000 2.385 6 I HA 0.265 4.434 4.170 -0.001 0.000 0.294 6 I C -0.007 176.150 176.117 0.067 0.000 0.988 6 I CA -0.479 60.849 61.300 0.045 0.000 1.265 6 I CB 2.117 40.135 38.000 0.029 0.000 1.388 6 I HN 0.446 nan 8.210 nan 0.000 0.480 7 T N 7.714 122.335 114.554 0.111 0.000 2.786 7 T HA 0.689 5.038 4.350 -0.001 0.000 0.283 7 T C -0.322 174.494 174.700 0.192 0.000 0.992 7 T CA -0.653 61.549 62.100 0.169 0.000 0.954 7 T CB 1.011 70.007 68.868 0.213 0.000 0.934 7 T HN 0.573 nan 8.240 nan 0.000 0.440 8 M N 1.696 121.361 119.600 0.108 0.000 2.618 8 M HA 0.642 5.121 4.480 -0.001 0.000 0.281 8 M C -1.270 175.000 176.300 -0.052 0.000 1.267 8 M CA -1.252 54.022 55.300 -0.042 0.000 0.845 8 M CB 1.383 33.936 32.600 -0.078 0.000 1.732 8 M HN 0.219 nan 8.290 nan 0.000 0.461 9 L N 1.918 123.019 121.223 -0.204 0.000 2.490 9 L HA 0.155 4.494 4.340 -0.001 0.000 0.274 9 L C 0.543 177.365 176.870 -0.079 0.000 1.201 9 L CA 0.239 54.993 54.840 -0.142 0.000 0.869 9 L CB 0.367 42.279 42.059 -0.246 0.000 1.123 9 L HN 0.749 nan 8.230 nan 0.000 0.484 10 E N 1.330 121.504 120.200 -0.044 0.000 2.459 10 E HA 0.127 4.476 4.350 -0.001 0.000 0.264 10 E C 0.818 177.389 176.600 -0.048 0.000 1.055 10 E CA 1.145 57.521 56.400 -0.039 0.000 0.957 10 E CB 0.332 30.011 29.700 -0.034 0.000 0.952 10 E HN 0.822 nan 8.360 nan 0.000 0.448 11 G N 1.805 110.582 108.800 -0.039 0.000 2.143 11 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.175 11 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.175 11 G C -0.194 174.684 174.900 -0.038 0.000 1.004 11 G CA -0.595 44.483 45.100 -0.037 0.000 0.671 11 G HN 0.241 nan 8.290 nan 0.000 0.512 12 R N 0.950 121.427 120.500 -0.038 0.000 2.500 12 R HA 0.676 5.015 4.340 -0.001 0.000 0.277 12 R C 1.022 177.307 176.300 -0.026 0.000 1.026 12 R CA 0.099 56.178 56.100 -0.035 0.000 1.058 12 R CB 1.103 31.379 30.300 -0.040 0.000 1.078 12 R HN 0.682 nan 8.270 nan 0.000 0.509 13 S N -0.191 115.495 115.700 -0.023 0.000 2.584 13 S HA -0.022 4.447 4.470 -0.001 0.000 0.270 13 S C 1.141 175.731 174.600 -0.015 0.000 1.346 13 S CA -0.024 58.165 58.200 -0.018 0.000 1.018 13 S CB 0.773 63.963 63.200 -0.016 0.000 0.899 13 S HN 0.510 nan 8.310 nan 0.000 0.542 14 T N 2.201 116.747 114.554 -0.012 0.000 2.665 14 T HA -0.130 4.219 4.350 -0.001 0.000 0.268 14 T C 1.798 176.492 174.700 -0.010 0.000 1.035 14 T CA 1.958 64.052 62.100 -0.010 0.000 1.151 14 T CB -0.499 68.364 68.868 -0.008 0.000 0.862 14 T HN 0.846 nan 8.240 nan 0.000 0.438 15 E N 1.580 121.775 120.200 -0.010 0.000 2.072 15 E HA -0.131 4.218 4.350 -0.001 0.000 0.191 15 E C 2.170 178.764 176.600 -0.010 0.000 0.985 15 E CA 1.001 57.396 56.400 -0.009 0.000 0.801 15 E CB -0.698 28.997 29.700 -0.008 0.000 0.750 15 E HN 0.589 nan 8.360 nan 0.000 0.452 16 Q N 0.934 120.726 119.800 -0.013 0.000 2.096 16 Q HA -0.104 4.235 4.340 -0.001 0.000 0.204 16 Q C 2.236 178.228 176.000 -0.014 0.000 0.982 16 Q CA 1.537 57.331 55.803 -0.015 0.000 0.850 16 Q CB -0.167 28.559 28.738 -0.020 0.000 0.901 16 Q HN 0.245 nan 8.270 nan 0.000 0.422 17 K N 0.214 120.606 120.400 -0.013 0.000 2.057 17 K HA -0.126 4.193 4.320 -0.001 0.000 0.207 17 K C 2.067 178.663 176.600 -0.008 0.000 1.049 17 K CA 1.191 57.471 56.287 -0.011 0.000 0.931 17 K CB -0.150 32.344 32.500 -0.011 0.000 0.714 17 K HN 0.159 nan 8.250 nan 0.000 0.440 18 A N 1.181 123.997 122.820 -0.007 0.000 1.969 18 A HA -0.159 4.160 4.320 -0.001 0.000 0.218 18 A C 1.973 179.555 177.584 -0.004 0.000 1.169 18 A CA 1.274 53.308 52.037 -0.005 0.000 0.635 18 A CB -0.246 18.752 19.000 -0.004 0.000 0.810 18 A HN 0.157 nan 8.150 nan 0.000 0.445 19 E N 0.167 120.364 120.200 -0.005 0.000 2.077 19 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 19 E C 2.036 178.635 176.600 -0.002 0.000 0.989 19 E CA 0.868 57.266 56.400 -0.004 0.000 0.800 19 E CB -0.378 29.319 29.700 -0.005 0.000 0.746 19 E HN 0.666 nan 8.360 nan 0.000 0.452 20 L N 0.114 121.334 121.223 -0.004 0.000 2.042 20 L HA -0.219 4.120 4.340 -0.001 0.000 0.210 20 L C 2.461 179.332 176.870 0.001 0.000 1.076 20 L CA 1.387 56.226 54.840 -0.002 0.000 0.749 20 L CB -0.414 41.642 42.059 -0.005 0.000 0.893 20 L HN 0.084 nan 8.230 nan 0.000 0.432 21 A N -0.424 122.396 122.820 -0.000 0.000 1.930 21 A HA -0.180 4.139 4.320 -0.001 0.000 0.215 21 A C 2.386 179.972 177.584 0.002 0.000 1.176 21 A CA 1.245 53.282 52.037 0.000 0.000 0.632 21 A CB -0.407 18.591 19.000 -0.002 0.000 0.819 21 A HN 0.321 nan 8.150 nan 0.000 0.445 22 R N -0.364 120.137 120.500 0.002 0.000 2.066 22 R HA -0.027 4.312 4.340 -0.001 0.000 0.232 22 R C 2.227 178.532 176.300 0.007 0.000 1.131 22 R CA 1.413 57.515 56.100 0.004 0.000 0.955 22 R CB -0.327 29.975 30.300 0.002 0.000 0.851 22 R HN 0.407 nan 8.270 nan 0.000 0.432 23 A N 0.665 123.490 122.820 0.008 0.000 1.930 23 A HA -0.015 4.304 4.320 -0.001 0.000 0.215 23 A C 2.133 179.728 177.584 0.018 0.000 1.176 23 A CA 0.744 52.788 52.037 0.012 0.000 0.632 23 A CB -0.370 18.636 19.000 0.010 0.000 0.819 23 A HN 0.322 nan 8.150 nan 0.000 0.445 24 L N -0.351 120.882 121.223 0.017 0.000 2.093 24 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 24 L C 2.728 179.612 176.870 0.024 0.000 1.085 24 L CA 1.376 56.230 54.840 0.023 0.000 0.755 24 L CB -0.307 41.762 42.059 0.017 0.000 0.904 24 L HN 0.322 nan 8.230 nan 0.000 0.435 25 S N -0.232 115.476 115.700 0.014 0.000 2.387 25 S HA -0.076 4.393 4.470 -0.001 0.000 0.226 25 S C 2.149 176.762 174.600 0.022 0.000 1.026 25 S CA 1.028 59.234 58.200 0.010 0.000 0.972 25 S CB -0.104 63.098 63.200 0.002 0.000 0.814 25 S HN 0.486 nan 8.310 nan 0.000 0.477 26 A N 1.612 124.446 122.820 0.024 0.000 1.897 26 A HA 0.236 4.555 4.320 -0.001 0.000 0.215 26 A C 2.336 179.947 177.584 0.045 0.000 1.181 26 A CA 1.456 53.511 52.037 0.029 0.000 0.620 26 A CB -1.023 17.990 19.000 0.022 0.000 0.821 26 A HN 0.489 nan 8.150 nan 0.000 0.443 27 A N -0.260 122.589 122.820 0.049 0.000 1.972 27 A HA 0.178 4.497 4.320 -0.001 0.000 0.219 27 A C 2.388 180.041 177.584 0.116 0.000 1.169 27 A CA 2.026 54.104 52.037 0.067 0.000 0.635 27 A CB -0.720 18.317 19.000 0.061 0.000 0.810 27 A HN 0.949 nan 8.150 nan 0.000 0.446 28 A N -0.412 122.481 122.820 0.120 0.000 1.903 28 A HA 0.360 4.679 4.320 -0.001 0.000 0.213 28 A C 2.481 180.188 177.584 0.204 0.000 1.185 28 A CA 1.485 53.644 52.037 0.204 0.000 0.628 28 A CB -1.004 18.023 19.000 0.045 0.000 0.830 28 A HN 0.982 nan 8.150 nan 0.000 0.446 29 A N 0.373 123.254 122.820 0.102 0.000 1.884 29 A HA -0.004 4.315 4.320 -0.001 0.000 0.219 29 A C 2.517 180.163 177.584 0.104 0.000 1.197 29 A CA 2.652 54.739 52.037 0.085 0.000 0.637 29 A CB -1.169 17.860 19.000 0.048 0.000 0.827 29 A HN 1.110 nan 8.150 nan 0.000 0.450 30 A N -0.709 122.163 122.820 0.087 0.000 1.898 30 A HA 0.208 4.527 4.320 -0.001 0.000 0.216 30 A C 2.508 180.126 177.584 0.058 0.000 1.181 30 A CA 2.211 54.284 52.037 0.060 0.000 0.620 30 A CB -0.957 18.068 19.000 0.040 0.000 0.819 30 A HN 1.091 nan 8.150 nan 0.000 0.442 31 A N -1.319 121.549 122.820 0.080 0.000 1.874 31 A HA 0.167 4.486 4.320 -0.001 0.000 0.214 31 A C 1.762 179.302 177.584 -0.073 0.000 1.189 31 A CA 1.224 53.250 52.037 -0.019 0.000 0.615 31 A CB -0.608 18.347 19.000 -0.075 0.000 0.830 31 A HN 0.441 nan 8.150 nan 0.000 0.443 32 F N -0.266 119.686 119.950 0.004 0.000 2.780 32 F HA 0.134 4.661 4.527 -0.001 0.000 0.299 32 F C 0.492 176.294 175.800 0.004 0.000 1.146 32 F CA 0.596 58.599 58.000 0.004 0.000 1.428 32 F CB 0.074 39.077 39.000 0.005 0.000 1.115 32 F HN 0.250 nan 8.300 nan 0.000 0.583 33 D N 1.166 121.656 120.400 0.150 0.000 2.760 33 D HA -0.151 4.488 4.640 -0.001 0.000 0.244 33 D C -1.075 175.273 176.300 0.080 0.000 1.096 33 D CA 0.199 54.250 54.000 0.084 0.000 0.716 33 D CB -0.923 39.908 40.800 0.052 0.000 1.075 33 D HN -0.008 nan 8.370 nan 0.000 0.434 34 V N 1.935 121.898 119.914 0.082 0.000 2.709 34 V HA 0.457 4.576 4.120 -0.001 0.000 0.308 34 V C -1.886 174.231 176.094 0.038 0.000 1.062 34 V CA -1.249 61.084 62.300 0.056 0.000 0.901 34 V CB 2.255 34.109 31.823 0.053 0.000 1.003 34 V HN 0.025 nan 8.190 nan 0.000 0.425 35 P HA 0.002 nan 4.420 nan 0.000 0.262 35 P C 0.752 178.061 177.300 0.015 0.000 1.182 35 P CA -0.027 63.084 63.100 0.019 0.000 0.761 35 P CB 0.745 32.453 31.700 0.013 0.000 0.795 36 L N 4.402 125.634 121.223 0.016 0.000 2.081 36 L HA -0.225 4.114 4.340 -0.001 0.000 0.212 36 L C 2.181 179.054 176.870 0.005 0.000 1.080 36 L CA 2.460 57.307 54.840 0.012 0.000 0.754 36 L CB -1.447 40.620 42.059 0.012 0.000 0.893 36 L HN 0.471 nan 8.230 nan 0.000 0.433 37 A N -1.609 121.213 122.820 0.004 0.000 2.172 37 A HA -0.161 4.158 4.320 -0.001 0.000 0.216 37 A C 2.208 179.791 177.584 -0.002 0.000 1.154 37 A CA 1.400 53.438 52.037 0.001 0.000 0.701 37 A CB -0.530 18.472 19.000 0.002 0.000 0.789 37 A HN 0.625 nan 8.150 nan 0.000 0.465 38 E N -0.598 119.601 120.200 -0.002 0.000 2.474 38 E HA 0.121 4.470 4.350 -0.001 0.000 0.194 38 E C -0.624 175.967 176.600 -0.016 0.000 1.041 38 E CA -0.201 56.195 56.400 -0.007 0.000 0.874 38 E CB 0.340 30.037 29.700 -0.004 0.000 0.914 38 E HN 0.299 nan 8.360 nan 0.000 0.498 39 V N 2.400 122.304 119.914 -0.017 0.000 2.427 39 V HA 0.153 4.272 4.120 -0.001 0.000 0.268 39 V C 0.106 176.184 176.094 -0.027 0.000 1.046 39 V CA 0.017 62.300 62.300 -0.029 0.000 0.970 39 V CB 0.782 32.590 31.823 -0.026 0.000 1.001 39 V HN 0.107 nan 8.190 nan 0.000 0.476 40 R N 4.086 124.566 120.500 -0.034 0.000 2.428 40 R HA 0.760 5.099 4.340 -0.001 0.000 0.294 40 R C -0.764 175.517 176.300 -0.031 0.000 1.000 40 R CA -0.311 55.773 56.100 -0.028 0.000 0.960 40 R CB 1.407 31.691 30.300 -0.026 0.000 1.076 40 R HN 0.714 nan 8.270 nan 0.000 0.475 41 L N 3.255 124.466 121.223 -0.021 0.000 2.431 41 L HA 0.621 4.960 4.340 -0.001 0.000 0.266 41 L C -1.431 175.433 176.870 -0.010 0.000 0.978 41 L CA -0.565 54.264 54.840 -0.018 0.000 0.822 41 L CB 1.501 43.551 42.059 -0.014 0.000 1.310 41 L HN 0.592 nan 8.230 nan 0.000 0.409 42 I N 5.142 125.709 120.570 -0.006 0.000 2.498 42 I HA 0.428 4.597 4.170 -0.001 0.000 0.290 42 I C -0.816 175.305 176.117 0.007 0.000 1.032 42 I CA -0.487 60.814 61.300 0.000 0.000 1.073 42 I CB 2.164 40.164 38.000 0.001 0.000 1.251 42 I HN 0.477 nan 8.210 nan 0.000 0.426 43 I N 5.801 126.376 120.570 0.009 0.000 2.377 43 I HA 0.370 4.540 4.170 -0.001 0.000 0.293 43 I C -0.352 175.778 176.117 0.022 0.000 0.987 43 I CA -0.325 60.984 61.300 0.015 0.000 1.185 43 I CB 1.577 39.582 38.000 0.009 0.000 1.341 43 I HN 0.506 nan 8.210 nan 0.000 0.455 44 Q N 4.864 124.685 119.800 0.035 0.000 2.337 44 Q HA 0.455 4.794 4.340 -0.001 0.000 0.270 44 Q C -1.260 174.775 176.000 0.058 0.000 1.043 44 Q CA -0.647 55.183 55.803 0.046 0.000 0.794 44 Q CB 2.583 31.355 28.738 0.056 0.000 1.281 44 Q HN 0.527 nan 8.270 nan 0.000 0.446 45 E N 1.057 121.287 120.200 0.050 0.000 2.221 45 E HA 0.657 5.006 4.350 -0.001 0.000 0.268 45 E C -1.328 175.312 176.600 0.067 0.000 0.933 45 E CA -0.822 55.605 56.400 0.045 0.000 0.809 45 E CB 2.357 32.067 29.700 0.015 0.000 1.190 45 E HN 0.195 nan 8.360 nan 0.000 0.406 46 V N 3.320 123.281 119.914 0.077 0.000 2.760 46 V HA 0.336 4.455 4.120 -0.001 0.000 0.309 46 V C -2.404 173.714 176.094 0.039 0.000 1.077 46 V CA -1.946 60.420 62.300 0.109 0.000 0.910 46 V CB 2.233 34.210 31.823 0.258 0.000 1.008 46 V HN 0.580 nan 8.190 nan 0.000 0.424 47 P HA 0.239 nan 4.420 nan 0.000 0.272 47 P C -2.273 175.016 177.300 -0.019 0.000 1.230 47 P CA -1.527 61.501 63.100 -0.120 0.000 0.788 47 P CB 0.286 31.804 31.700 -0.304 0.000 0.949 48 P HA -0.119 nan 4.420 nan 0.000 0.221 48 P C 1.489 178.863 177.300 0.124 0.000 1.145 48 P CA 1.623 64.757 63.100 0.056 0.000 0.795 48 P CB -0.357 31.354 31.700 0.019 0.000 0.775 49 T N -1.804 112.811 114.554 0.101 0.000 3.023 49 T HA -0.054 4.295 4.350 -0.001 0.000 0.266 49 T C 1.102 176.005 174.700 0.340 0.000 1.093 49 T CA 0.801 63.002 62.100 0.168 0.000 1.129 49 T CB -0.665 68.265 68.868 0.103 0.000 0.899 49 T HN 0.343 nan 8.240 nan 0.000 0.491 50 H N -1.395 117.741 119.070 0.110 0.000 2.507 50 H HA 0.156 4.711 4.556 -0.001 0.000 0.294 50 H C -0.482 174.931 175.328 0.142 0.000 1.064 50 H CA -0.567 55.538 56.048 0.095 0.000 1.138 50 H CB 0.416 30.227 29.762 0.081 0.000 1.515 50 H HN 0.267 nan 8.280 nan 0.000 0.547 51 W N 3.087 124.454 121.300 0.112 0.000 2.587 51 W HA 0.208 4.868 4.660 -0.001 0.000 0.324 51 W C -0.868 175.676 176.519 0.042 0.000 1.008 51 W CA -0.684 56.697 57.345 0.060 0.000 1.265 51 W CB 1.768 31.254 29.460 0.044 0.000 1.328 51 W HN -0.050 nan 8.180 nan 0.000 0.432 52 T N 1.826 116.346 114.554 -0.056 0.000 2.908 52 T HA 0.765 5.114 4.350 -0.001 0.000 0.290 52 T C -1.268 173.444 174.700 0.021 0.000 1.034 52 T CA -0.661 61.467 62.100 0.047 0.000 1.010 52 T CB 2.388 71.248 68.868 -0.013 0.000 1.068 52 T HN 0.102 nan 8.240 nan 0.000 0.481 53 V N 1.403 121.372 119.914 0.092 0.000 2.577 53 V HA 0.681 4.800 4.120 -0.001 0.000 0.303 53 V C 1.059 177.182 176.094 0.047 0.000 1.042 53 V CA -0.066 62.285 62.300 0.085 0.000 0.872 53 V CB 0.922 32.836 31.823 0.153 0.000 0.998 53 V HN 1.550 nan 8.190 nan 0.000 0.423 54 G N 3.417 112.230 108.800 0.023 0.000 2.249 54 G HA2 0.038 3.997 3.960 -0.001 0.000 0.273 54 G HA3 0.038 3.997 3.960 -0.001 0.000 0.273 54 G C 1.247 176.152 174.900 0.009 0.000 1.036 54 G CA 0.873 45.982 45.100 0.016 0.000 0.824 54 G HN 2.376 nan 8.290 nan 0.000 0.504 55 G N -1.300 107.499 108.800 -0.002 0.000 2.220 55 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.269 55 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.269 55 G C 0.636 175.541 174.900 0.009 0.000 0.977 55 G CA 1.002 46.099 45.100 -0.005 0.000 0.634 55 G HN 2.220 nan 8.290 nan 0.000 0.539 56 I N 0.121 120.707 120.570 0.027 0.000 2.562 56 I HA 0.808 4.977 4.170 -0.001 0.000 0.301 56 I C 0.451 176.608 176.117 0.066 0.000 1.003 56 I CA -0.568 60.755 61.300 0.038 0.000 1.127 56 I CB 1.321 39.342 38.000 0.035 0.000 1.304 56 I HN 0.552 nan 8.210 nan 0.000 0.446 57 S N 6.154 121.897 115.700 0.072 0.000 2.572 57 S HA 0.134 4.603 4.470 -0.001 0.000 0.279 57 S C 1.207 175.877 174.600 0.117 0.000 1.341 57 S CA -0.566 57.700 58.200 0.109 0.000 1.043 57 S CB 0.880 64.143 63.200 0.105 0.000 0.887 57 S HN 0.675 nan 8.310 nan 0.000 0.516 58 M N 2.488 122.186 119.600 0.162 0.000 2.143 58 M HA -0.157 4.322 4.480 -0.001 0.000 0.258 58 M C 2.494 178.834 176.300 0.066 0.000 1.071 58 M CA 2.033 57.401 55.300 0.114 0.000 1.088 58 M CB -2.405 30.258 32.600 0.105 0.000 1.360 58 M HN 0.999 nan 8.290 nan 0.000 0.404 59 A N -0.569 122.292 122.820 0.068 0.000 2.139 59 A HA -0.136 4.183 4.320 -0.001 0.000 0.221 59 A C 0.759 178.365 177.584 0.038 0.000 1.159 59 A CA 1.164 53.228 52.037 0.045 0.000 0.662 59 A CB -0.639 18.389 19.000 0.047 0.000 0.796 59 A HN 0.447 nan 8.150 nan 0.000 0.463 60 E N 0.143 120.370 120.200 0.045 0.000 2.028 60 E HA 0.451 4.800 4.350 -0.001 0.000 0.266 60 E C -0.485 176.135 176.600 0.033 0.000 0.962 60 E CA -0.217 56.204 56.400 0.035 0.000 0.784 60 E CB 0.788 30.509 29.700 0.036 0.000 1.114 60 E HN 0.223 nan 8.360 nan 0.000 0.414 61 L N 0.000 121.237 121.223 0.023 0.000 2.949 61 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 61 L CA 0.000 54.851 54.840 0.018 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