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 3izb_1_Y DATA FIRST_RESID 1 DATA SEQUENCE MDNKTPVTLA KVIKVLGRTG SRGGVTQVRV EFLEDTSRTI VRNVKGPVRE DATA SEQUENCE NDILVLMESE 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 D N 1.791 122.189 120.400 -0.004 0.000 2.896 2 D HA 0.363 5.003 4.640 -0.000 0.000 0.240 2 D C -1.364 174.937 176.300 0.001 0.000 1.193 2 D CA 0.201 54.200 54.000 -0.002 0.000 0.983 2 D CB -0.424 40.376 40.800 -0.000 0.000 1.074 2 D HN 0.580 nan 8.370 nan 0.000 0.496 3 N N -1.123 117.577 118.700 0.000 0.000 3.439 3 N HA 0.370 5.110 4.740 -0.000 0.000 0.313 3 N C -1.052 174.461 175.510 0.005 0.000 1.598 3 N CA -0.875 52.178 53.050 0.005 0.000 0.830 3 N CB 0.352 38.843 38.487 0.005 0.000 1.849 3 N HN -0.283 nan 8.380 nan 0.000 0.598 4 K N -0.303 120.106 120.400 0.016 0.000 2.355 4 K HA 0.311 4.631 4.320 -0.000 0.000 0.270 4 K C 0.051 176.643 176.600 -0.013 0.000 1.003 4 K CA -0.093 56.207 56.287 0.022 0.000 0.957 4 K CB 0.362 32.900 32.500 0.063 0.000 0.939 4 K HN 0.576 nan 8.250 nan 0.000 0.482 5 T N 2.561 117.086 114.554 -0.049 0.000 2.847 5 T HA 0.522 4.872 4.350 -0.000 0.000 0.279 5 T C -2.360 172.214 174.700 -0.211 0.000 0.984 5 T CA -1.871 60.163 62.100 -0.109 0.000 0.988 5 T CB 0.697 69.496 68.868 -0.116 0.000 1.040 5 T HN 0.399 nan 8.240 nan 0.000 0.528 6 P HA 0.695 nan 4.420 nan 0.000 0.288 6 P C -1.720 175.287 177.300 -0.488 0.000 1.300 6 P CA -0.650 62.225 63.100 -0.375 0.000 0.910 6 P CB 1.735 33.326 31.700 -0.182 0.000 1.256 7 V N -2.836 116.720 119.914 -0.597 0.000 3.204 7 V HA 0.453 4.573 4.120 -0.000 0.000 0.298 7 V C 0.020 176.021 176.094 -0.156 0.000 1.328 7 V CA -0.816 61.278 62.300 -0.344 0.000 1.035 7 V CB 1.209 32.837 31.823 -0.325 0.000 1.095 7 V HN 0.675 nan 8.190 nan 0.000 0.442 8 T N 2.300 116.830 114.554 -0.041 0.000 2.899 8 T HA 0.653 5.003 4.350 -0.000 0.000 0.295 8 T C -0.086 174.670 174.700 0.092 0.000 1.033 8 T CA 0.256 62.371 62.100 0.025 0.000 1.084 8 T CB -0.163 68.714 68.868 0.014 0.000 0.979 8 T HN 0.878 nan 8.240 nan 0.000 0.532 9 L N 0.515 121.803 121.223 0.108 0.000 0.600 9 L HA 0.013 4.353 4.340 -0.000 0.000 0.356 9 L C -0.173 176.803 176.870 0.177 0.000 1.022 9 L CA 0.523 55.429 54.840 0.111 0.000 1.223 9 L CB -1.042 41.058 42.059 0.069 0.000 0.047 9 L HN 1.098 nan 8.230 nan 0.000 0.094 10 A N 0.626 123.505 122.820 0.099 0.000 2.585 10 A HA 0.620 4.940 4.320 -0.000 0.000 0.299 10 A C -1.245 176.330 177.584 -0.015 0.000 1.047 10 A CA -0.408 51.650 52.037 0.035 0.000 0.723 10 A CB 1.572 20.529 19.000 -0.073 0.000 1.275 10 A HN 0.599 nan 8.150 nan 0.000 0.408 11 K N 1.467 121.843 120.400 -0.040 0.000 2.259 11 K HA 0.689 5.009 4.320 -0.000 0.000 0.252 11 K C -1.022 175.541 176.600 -0.062 0.000 0.936 11 K CA -0.610 55.655 56.287 -0.036 0.000 0.810 11 K CB 1.858 34.346 32.500 -0.021 0.000 1.143 11 K HN 0.566 nan 8.250 nan 0.000 0.427 12 V N 6.548 126.430 119.914 -0.052 0.000 2.427 12 V HA 0.062 4.182 4.120 -0.000 0.000 0.268 12 V C 1.511 177.579 176.094 -0.044 0.000 1.046 12 V CA -0.053 62.212 62.300 -0.057 0.000 0.970 12 V CB 0.745 32.541 31.823 -0.046 0.000 1.001 12 V HN 0.888 nan 8.190 nan 0.000 0.476 13 I N 3.386 123.926 120.570 -0.049 0.000 2.163 13 I HA 0.028 4.198 4.170 -0.000 0.000 0.240 13 I C 1.076 177.176 176.117 -0.028 0.000 1.081 13 I CA 1.498 62.776 61.300 -0.036 0.000 1.353 13 I CB 0.163 38.142 38.000 -0.036 0.000 1.054 13 I HN 0.651 nan 8.210 nan 0.000 0.407 14 K N -0.482 119.899 120.400 -0.031 0.000 2.622 14 K HA 0.162 4.482 4.320 -0.000 0.000 0.273 14 K C -1.354 175.230 176.600 -0.026 0.000 0.957 14 K CA -0.624 55.649 56.287 -0.024 0.000 0.861 14 K CB 1.848 34.336 32.500 -0.019 0.000 1.405 14 K HN -0.152 nan 8.250 nan 0.000 0.406 15 V N 5.749 125.650 119.914 -0.022 0.000 2.509 15 V HA -0.029 4.091 4.120 -0.000 0.000 0.297 15 V C 1.116 177.199 176.094 -0.019 0.000 1.014 15 V CA 0.278 62.566 62.300 -0.021 0.000 1.127 15 V CB 0.579 32.392 31.823 -0.017 0.000 0.925 15 V HN 0.745 nan 8.190 nan 0.000 0.480 16 L N 7.655 128.866 121.223 -0.020 0.000 2.201 16 L HA 0.392 4.732 4.340 -0.000 0.000 0.212 16 L C 0.997 177.859 176.870 -0.013 0.000 1.105 16 L CA 1.924 56.753 54.840 -0.018 0.000 0.775 16 L CB -0.883 41.164 42.059 -0.019 0.000 0.913 16 L HN 1.165 nan 8.230 nan 0.000 0.440 17 G N -2.897 105.895 108.800 -0.012 0.000 2.293 17 G HA2 0.502 4.462 3.960 -0.000 0.000 0.282 17 G HA3 0.502 4.462 3.960 -0.000 0.000 0.282 17 G C -0.376 174.518 174.900 -0.010 0.000 1.299 17 G CA -0.023 45.071 45.100 -0.010 0.000 1.018 17 G HN 0.714 nan 8.290 nan 0.000 0.478 18 R N -3.941 116.554 120.500 -0.008 0.000 4.194 18 R HA 0.846 5.186 4.340 -0.000 0.000 0.240 18 R C 1.734 178.030 176.300 -0.006 0.000 0.839 18 R CA 1.646 57.742 56.100 -0.007 0.000 0.687 18 R CB -1.411 nan 30.300 nan 0.000 1.833 18 R HN 2.706 nan 8.270 nan 0.000 0.409 19 T N -2.381 112.170 114.554 -0.005 0.000 3.379 19 T HA 0.696 5.046 4.350 -0.000 0.000 0.194 19 T C 2.107 176.804 174.700 -0.005 0.000 0.806 19 T CA 3.242 65.339 62.100 -0.004 0.000 2.531 19 T CB -0.791 nan 68.868 nan 0.000 1.786 19 T HN 2.706 nan 8.240 nan 0.000 0.360 20 G N -1.467 107.330 108.800 -0.004 0.000 2.460 20 G HA2 0.401 4.361 3.960 -0.000 0.000 0.208 20 G HA3 0.401 4.361 3.960 -0.000 0.000 0.208 20 G C 1.086 175.984 174.900 -0.004 0.000 1.185 20 G CA 1.471 46.569 45.100 -0.004 0.000 1.262 20 G HN 2.224 nan 8.290 nan 0.000 0.522 21 S N -0.736 114.962 115.700 -0.003 0.000 3.749 21 S HA 0.466 4.936 4.470 -0.000 0.000 0.348 21 S C 1.779 176.377 174.600 -0.003 0.000 1.045 21 S CA 1.958 60.156 58.200 -0.003 0.000 1.051 21 S CB -2.254 nan 63.200 nan 0.000 0.898 21 S HN 3.465 nan 8.310 nan 0.000 0.472 22 R N 0.340 120.838 120.500 -0.004 0.000 0.993 22 R HA 0.531 4.871 4.340 -0.000 0.000 0.431 22 R C 1.467 177.764 176.300 -0.004 0.000 1.365 22 R CA 1.514 57.612 56.100 -0.004 0.000 1.251 22 R CB -2.145 nan 30.300 nan 0.000 3.538 22 R HN 2.832 nan 8.270 nan 0.000 0.512 23 G N -0.786 108.011 108.800 -0.005 0.000 2.349 23 G HA2 0.426 4.386 3.960 -0.000 0.000 0.213 23 G HA3 0.426 4.386 3.960 -0.000 0.000 0.213 23 G C 1.128 176.025 174.900 -0.005 0.000 1.044 23 G CA 1.436 46.533 45.100 -0.005 0.000 0.633 23 G HN 3.123 nan 8.290 nan 0.000 0.506 24 G N -0.701 108.096 108.800 -0.006 0.000 2.392 24 G HA2 0.157 4.117 3.960 -0.000 0.000 0.290 24 G HA3 0.157 4.117 3.960 -0.000 0.000 0.290 24 G C -0.040 174.856 174.900 -0.007 0.000 1.032 24 G CA 0.561 45.657 45.100 -0.007 0.000 1.269 24 G HN 1.588 nan 8.290 nan 0.000 0.511 25 V N 1.601 121.512 119.914 -0.006 0.000 2.417 25 V HA 0.934 5.054 4.120 -0.000 0.000 0.291 25 V C 0.678 176.769 176.094 -0.006 0.000 1.024 25 V CA 0.856 63.152 62.300 -0.006 0.000 0.861 25 V CB 1.658 33.478 31.823 -0.004 0.000 0.985 25 V HN 1.274 nan 8.190 nan 0.000 0.436 26 T N 2.850 117.399 114.554 -0.007 0.000 2.644 26 T HA -0.034 4.316 4.350 -0.000 0.000 0.239 26 T C -0.821 173.872 174.700 -0.010 0.000 1.834 26 T CA -1.079 61.016 62.100 -0.008 0.000 0.999 26 T CB 0.037 68.901 68.868 -0.006 0.000 2.249 26 T HN 0.629 nan 8.240 nan 0.000 0.453 27 Q N 0.112 119.905 119.800 -0.012 0.000 2.524 27 Q HA 0.524 4.864 4.340 -0.000 0.000 0.246 27 Q C 0.147 176.134 176.000 -0.021 0.000 1.063 27 Q CA -0.442 55.352 55.803 -0.016 0.000 0.945 27 Q CB 0.486 29.215 28.738 -0.015 0.000 1.292 27 Q HN 0.702 nan 8.270 nan 0.000 0.518 28 V N -2.670 117.226 119.914 -0.029 0.000 3.178 28 V HA 0.583 4.703 4.120 -0.000 0.000 0.302 28 V C -1.247 174.818 176.094 -0.049 0.000 1.262 28 V CA -1.362 60.917 62.300 -0.035 0.000 1.030 28 V CB 2.164 33.965 31.823 -0.037 0.000 1.074 28 V HN 0.705 nan 8.190 nan 0.000 0.438 29 R N 1.229 121.697 120.500 -0.054 0.000 2.393 29 R HA 0.857 5.197 4.340 -0.000 0.000 0.310 29 R C -0.765 175.480 176.300 -0.093 0.000 0.968 29 R CA -0.492 55.567 56.100 -0.068 0.000 0.867 29 R CB 2.014 32.282 30.300 -0.054 0.000 1.124 29 R HN 1.092 nan 8.270 nan 0.000 0.450 30 V N -1.422 118.406 119.914 -0.144 0.000 3.040 30 V HA 0.599 4.719 4.120 -0.000 0.000 0.312 30 V C -0.544 175.401 176.094 -0.248 0.000 1.115 30 V CA -0.957 61.225 62.300 -0.196 0.000 0.998 30 V CB 2.578 34.247 31.823 -0.256 0.000 1.042 30 V HN 0.715 nan 8.190 nan 0.000 0.433 31 E N 1.171 121.233 120.200 -0.230 0.000 2.277 31 E HA 0.550 4.900 4.350 -0.000 0.000 0.266 31 E C -1.681 174.770 176.600 -0.248 0.000 0.901 31 E CA -0.705 55.579 56.400 -0.194 0.000 0.782 31 E CB 2.660 32.326 29.700 -0.056 0.000 1.228 31 E HN 0.683 nan 8.360 nan 0.000 0.424 32 F N 1.985 121.935 119.950 -0.000 0.000 2.412 32 F HA 0.105 4.632 4.527 -0.000 0.000 0.348 32 F C 1.655 177.455 175.800 -0.000 0.000 1.102 32 F CA -0.230 57.770 58.000 -0.000 0.000 1.196 32 F CB 0.606 39.606 39.000 -0.000 0.000 1.144 32 F HN 0.402 nan 8.300 nan 0.000 0.541 33 L N 0.462 121.799 121.223 0.189 0.000 2.046 33 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 33 L C 0.942 177.868 176.870 0.094 0.000 1.077 33 L CA 1.304 56.207 54.840 0.104 0.000 0.747 33 L CB -0.224 41.876 42.059 0.069 0.000 0.896 33 L HN 0.568 nan 8.230 nan 0.000 0.432 34 E N -0.825 119.433 120.200 0.097 0.000 2.222 34 E HA 0.141 4.491 4.350 -0.000 0.000 0.267 34 E C -0.684 175.950 176.600 0.056 0.000 0.963 34 E CA -0.593 55.840 56.400 0.055 0.000 0.837 34 E CB 0.990 30.703 29.700 0.023 0.000 1.183 34 E HN 0.076 nan 8.360 nan 0.000 0.403 35 D N 0.773 121.191 120.400 0.030 0.000 2.699 35 D HA -0.174 4.466 4.640 -0.000 0.000 0.239 35 D C -0.438 175.897 176.300 0.059 0.000 1.136 35 D CA 1.186 55.196 54.000 0.018 0.000 0.668 35 D CB -1.634 39.148 40.800 -0.029 0.000 1.060 35 D HN 0.373 nan 8.370 nan 0.000 0.429 36 T N -1.117 113.480 114.554 0.073 0.000 2.619 36 T HA 0.245 4.595 4.350 -0.000 0.000 0.330 36 T C 0.942 175.682 174.700 0.068 0.000 1.037 36 T CA 1.097 63.250 62.100 0.087 0.000 1.005 36 T CB 0.328 69.236 68.868 0.066 0.000 1.084 36 T HN 0.381 nan 8.240 nan 0.000 0.521 37 S N -0.319 115.417 115.700 0.059 0.000 3.586 37 S HA -0.163 4.307 4.470 -0.000 0.000 0.309 37 S C 0.001 174.638 174.600 0.062 0.000 1.195 37 S CA 1.001 59.229 58.200 0.047 0.000 0.895 37 S CB -1.156 62.064 63.200 0.033 0.000 0.983 37 S HN 0.829 nan 8.310 nan 0.000 0.563 38 R N 1.441 122.000 120.500 0.099 0.000 2.407 38 R HA 0.557 4.897 4.340 -0.000 0.000 0.298 38 R C -0.759 175.601 176.300 0.100 0.000 1.166 38 R CA 0.032 56.211 56.100 0.132 0.000 1.006 38 R CB 1.203 31.638 30.300 0.224 0.000 1.145 38 R HN 0.109 nan 8.270 nan 0.000 0.538 39 T N 6.128 120.705 114.554 0.039 0.000 2.771 39 T HA 0.673 5.023 4.350 -0.000 0.000 0.281 39 T C -0.225 174.467 174.700 -0.013 0.000 0.982 39 T CA -0.550 61.542 62.100 -0.014 0.000 0.978 39 T CB 0.089 68.945 68.868 -0.019 0.000 0.930 39 T HN 0.588 nan 8.240 nan 0.000 0.447 40 I N 1.283 121.819 120.570 -0.058 0.000 3.191 40 I HA 0.762 4.932 4.170 -0.000 0.000 0.313 40 I C -1.173 174.901 176.117 -0.073 0.000 1.193 40 I CA -1.476 59.801 61.300 -0.038 0.000 0.968 40 I CB 2.081 40.083 38.000 0.003 0.000 1.262 40 I HN 0.175 nan 8.210 nan 0.000 0.456 41 V N 3.015 122.903 119.914 -0.044 0.000 2.407 41 V HA 0.559 4.679 4.120 -0.000 0.000 0.278 41 V C 0.069 176.139 176.094 -0.040 0.000 1.037 41 V CA -0.479 61.794 62.300 -0.045 0.000 0.900 41 V CB 1.064 32.871 31.823 -0.025 0.000 0.983 41 V HN 0.598 nan 8.190 nan 0.000 0.459 42 R N 3.305 123.772 120.500 -0.056 0.000 2.711 42 R HA 0.464 4.804 4.340 -0.000 0.000 0.284 42 R C -0.620 175.663 176.300 -0.029 0.000 0.968 42 R CA -0.717 55.361 56.100 -0.037 0.000 0.924 42 R CB 2.271 32.537 30.300 -0.057 0.000 1.162 42 R HN 0.893 nan 8.270 nan 0.000 0.465 43 N N 0.421 119.113 118.700 -0.013 0.000 2.509 43 N HA 0.370 5.110 4.740 -0.000 0.000 0.287 43 N C -0.132 175.372 175.510 -0.010 0.000 1.121 43 N CA -0.567 52.477 53.050 -0.010 0.000 0.977 43 N CB 1.439 39.924 38.487 -0.003 0.000 1.167 43 N HN 0.301 nan 8.380 nan 0.000 0.476 44 V N -2.641 117.267 119.914 -0.010 0.000 3.160 44 V HA 0.660 4.780 4.120 -0.000 0.000 0.310 44 V C -0.606 175.484 176.094 -0.006 0.000 1.181 44 V CA -1.154 61.141 62.300 -0.009 0.000 1.047 44 V CB 1.621 33.435 31.823 -0.014 0.000 1.068 44 V HN 0.802 nan 8.190 nan 0.000 0.441 45 K N 0.833 121.231 120.400 -0.005 0.000 2.244 45 K HA 0.716 5.036 4.320 -0.000 0.000 0.260 45 K C -0.045 176.552 176.600 -0.005 0.000 0.951 45 K CA 0.535 56.819 56.287 -0.004 0.000 0.826 45 K CB 1.201 33.700 32.500 -0.002 0.000 1.108 45 K HN 2.103 nan 8.250 nan 0.000 0.433 46 G N 3.707 112.504 108.800 -0.005 0.000 2.662 46 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.686 46 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.686 46 G C -3.046 171.849 174.900 -0.008 0.000 1.271 46 G CA -1.027 44.070 45.100 -0.006 0.000 0.816 46 G HN 0.478 nan 8.290 nan 0.000 0.608 47 P HA 0.690 nan 4.420 nan 0.000 0.277 47 P C -0.279 177.015 177.300 -0.010 0.000 1.271 47 P CA -0.494 62.600 63.100 -0.010 0.000 0.795 47 P CB 1.861 33.555 31.700 -0.009 0.000 1.101 48 V N -0.179 119.728 119.914 -0.012 0.000 3.206 48 V HA 0.707 4.827 4.120 -0.000 0.000 0.305 48 V C -1.472 174.614 176.094 -0.013 0.000 1.257 48 V CA -0.807 61.485 62.300 -0.012 0.000 1.057 48 V CB 2.469 34.283 31.823 -0.015 0.000 1.075 48 V HN 0.443 nan 8.190 nan 0.000 0.443 49 R N 1.557 122.050 120.500 -0.012 0.000 2.744 49 R HA 0.489 4.829 4.340 -0.000 0.000 0.279 49 R C -0.771 175.521 176.300 -0.013 0.000 0.977 49 R CA -0.544 55.549 56.100 -0.011 0.000 0.906 49 R CB 1.736 32.031 30.300 -0.008 0.000 1.197 49 R HN 0.923 nan 8.270 nan 0.000 0.463 50 E N 2.224 122.416 120.200 -0.014 0.000 2.418 50 E HA -0.063 4.287 4.350 -0.000 0.000 0.261 50 E C -0.264 176.329 176.600 -0.012 0.000 1.070 50 E CA -0.129 56.262 56.400 -0.015 0.000 0.931 50 E CB 0.526 30.217 29.700 -0.015 0.000 0.954 50 E HN 0.696 nan 8.360 nan 0.000 0.439 51 N N 0.449 119.142 118.700 -0.012 0.000 2.984 51 N HA -0.141 4.599 4.740 -0.000 0.000 0.227 51 N C -1.035 174.471 175.510 -0.007 0.000 0.903 51 N CA 0.667 53.712 53.050 -0.008 0.000 0.995 51 N CB -0.457 38.027 38.487 -0.005 0.000 1.065 51 N HN 0.620 nan 8.380 nan 0.000 0.585 52 D N 0.946 121.341 120.400 -0.009 0.000 2.339 52 D HA 0.382 5.022 4.640 -0.000 0.000 0.245 52 D C 0.291 176.587 176.300 -0.007 0.000 1.115 52 D CA 0.325 54.321 54.000 -0.007 0.000 0.917 52 D CB 0.943 41.738 40.800 -0.009 0.000 1.192 52 D HN 0.184 nan 8.370 nan 0.000 0.428 53 I N 1.810 122.379 120.570 -0.001 0.000 2.433 53 I HA 0.406 4.576 4.170 -0.000 0.000 0.292 53 I C -0.218 175.903 176.117 0.007 0.000 1.001 53 I CA -0.423 60.880 61.300 0.004 0.000 1.119 53 I CB 1.562 39.569 38.000 0.011 0.000 1.289 53 I HN 0.063 nan 8.210 nan 0.000 0.438 54 L N 5.458 126.687 121.223 0.010 0.000 2.465 54 L HA 0.646 4.986 4.340 -0.000 0.000 0.257 54 L C -1.052 175.840 176.870 0.037 0.000 0.988 54 L CA -1.088 53.762 54.840 0.016 0.000 0.827 54 L CB 2.666 44.729 42.059 0.006 0.000 1.397 54 L HN 0.216 nan 8.230 nan 0.000 0.410 55 V N 3.240 123.185 119.914 0.051 0.000 2.481 55 V HA 0.346 4.466 4.120 -0.000 0.000 0.286 55 V C -0.269 175.879 176.094 0.090 0.000 1.042 55 V CA -0.635 61.717 62.300 0.087 0.000 0.928 55 V CB 1.692 33.561 31.823 0.076 0.000 0.986 55 V HN 0.359 nan 8.190 nan 0.000 0.462 56 L N 5.953 127.270 121.223 0.157 0.000 2.321 56 L HA 0.354 4.694 4.340 -0.000 0.000 0.272 56 L C 0.979 177.965 176.870 0.193 0.000 1.050 56 L CA 0.018 54.947 54.840 0.148 0.000 0.893 56 L CB 0.990 43.133 42.059 0.141 0.000 1.272 56 L HN 0.719 nan 8.230 nan 0.000 0.435 57 M N 0.426 120.090 119.600 0.107 0.000 2.084 57 M HA -0.156 4.324 4.480 -0.000 0.000 0.259 57 M C 1.569 177.898 176.300 0.047 0.000 1.072 57 M CA 1.881 57.225 55.300 0.073 0.000 1.107 57 M CB -0.274 32.354 32.600 0.047 0.000 1.299 57 M HN 0.466 nan 8.290 nan 0.000 0.413 58 E N -0.147 120.080 120.200 0.044 0.000 2.028 58 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 58 E C 1.514 178.138 176.600 0.039 0.000 0.984 58 E CA 1.244 57.661 56.400 0.028 0.000 0.800 58 E CB -0.326 29.388 29.700 0.024 0.000 0.758 58 E HN 0.532 nan 8.360 nan 0.000 0.448 59 S N 0.378 116.133 115.700 0.092 0.000 2.829 59 S HA -0.271 4.199 4.470 -0.000 0.000 0.267 59 S C 0.455 175.103 174.600 0.080 0.000 1.293 59 S CA 1.703 59.984 58.200 0.136 0.000 1.375 59 S CB -1.146 62.184 63.200 0.218 0.000 1.700 59 S HN 0.554 nan 8.310 nan 0.000 0.668 60 E N 0.000 120.227 120.200 0.044 0.000 2.725 60 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 60 E CA 0.000 56.417 56.400 0.029 0.000 0.976 60 E CB 0.000 29.709 29.700 0.015 0.000 0.812 60 E HN 0.000 nan 8.360 nan 0.000 0.440