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 1otf_1_C DATA FIRST_RESID 2 DATA SEQUENCE PIAQLYIIEG RTDEQKETLI RQVSEAMANS LDAPLERVRV LITEMPKNHF DATA SEQUENCE GIGGEPASK 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.295 177.300 -0.008 0.000 1.155 2 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 3 I N 0.398 120.963 120.570 -0.009 0.000 2.582 3 I HA 0.728 4.900 4.170 0.003 0.000 0.292 3 I C -0.320 175.786 176.117 -0.019 0.000 1.066 3 I CA -0.770 60.520 61.300 -0.016 0.000 1.053 3 I CB 2.229 40.219 38.000 -0.016 0.000 1.241 3 I HN 0.631 nan 8.210 nan 0.000 0.421 4 A N 5.220 128.021 122.820 -0.032 0.000 2.355 4 A HA 0.672 4.994 4.320 0.003 0.000 0.317 4 A C -0.935 176.601 177.584 -0.080 0.000 1.094 4 A CA -0.514 51.499 52.037 -0.041 0.000 0.764 4 A CB 1.630 20.609 19.000 -0.035 0.000 1.230 4 A HN 0.720 nan 8.150 nan 0.000 0.448 5 Q N 2.468 122.200 119.800 -0.113 0.000 2.333 5 Q HA 0.636 4.977 4.340 0.003 0.000 0.268 5 Q C -1.836 173.947 176.000 -0.362 0.000 1.007 5 Q CA -0.461 55.191 55.803 -0.252 0.000 0.810 5 Q CB 0.968 29.538 28.738 -0.281 0.000 1.264 5 Q HN 0.737 nan 8.270 nan 0.000 0.452 6 L N 4.470 125.472 121.223 -0.368 0.000 2.287 6 L HA 0.435 4.777 4.340 0.003 0.000 0.287 6 L C -1.163 175.496 176.870 -0.350 0.000 1.022 6 L CA -0.964 53.714 54.840 -0.271 0.000 0.814 6 L CB 0.705 42.685 42.059 -0.132 0.000 1.217 6 L HN 0.653 nan 8.230 nan 0.000 0.420 7 Y N 4.818 125.077 120.300 -0.069 0.000 2.504 7 Y HA 0.548 5.098 4.550 0.000 0.000 0.339 7 Y C 0.388 176.197 175.900 -0.152 0.000 0.974 7 Y CA -0.791 57.254 58.100 -0.093 0.000 1.232 7 Y CB 0.629 39.028 38.460 -0.100 0.000 1.108 7 Y HN 0.449 nan 8.280 nan 0.000 0.509 8 I N 0.179 120.745 120.570 -0.007 0.000 2.846 8 I HA 0.684 4.856 4.170 0.003 0.000 0.307 8 I C -0.836 175.248 176.117 -0.055 0.000 1.053 8 I CA -1.264 59.999 61.300 -0.060 0.000 1.050 8 I CB 2.173 40.144 38.000 -0.049 0.000 1.239 8 I HN 0.303 nan 8.210 nan 0.000 0.439 9 I N 2.572 123.102 120.570 -0.067 0.000 2.532 9 I HA 0.202 4.374 4.170 0.003 0.000 0.292 9 I C 0.774 176.879 176.117 -0.020 0.000 1.014 9 I CA -0.211 61.071 61.300 -0.030 0.000 1.340 9 I CB 1.019 39.012 38.000 -0.011 0.000 1.422 9 I HN 0.718 nan 8.210 nan 0.000 0.528 10 E N 2.686 122.876 120.200 -0.017 0.000 2.485 10 E HA 0.046 4.397 4.350 0.003 0.000 0.266 10 E C 0.866 177.458 176.600 -0.014 0.000 1.090 10 E CA 1.439 57.828 56.400 -0.018 0.000 0.987 10 E CB 0.271 29.956 29.700 -0.025 0.000 0.974 10 E HN 0.913 nan 8.360 nan 0.000 0.455 11 G N 1.627 110.419 108.800 -0.013 0.000 2.296 11 G HA2 -0.149 3.813 3.960 0.003 0.000 0.188 11 G HA3 -0.149 3.813 3.960 0.003 0.000 0.188 11 G C -0.299 174.595 174.900 -0.010 0.000 1.000 11 G CA -0.557 44.538 45.100 -0.010 0.000 0.672 11 G HN 0.295 nan 8.290 nan 0.000 0.483 12 R N 1.804 122.296 120.500 -0.013 0.000 2.459 12 R HA 0.663 5.005 4.340 0.003 0.000 0.281 12 R C 0.987 177.279 176.300 -0.012 0.000 1.050 12 R CA -0.049 56.044 56.100 -0.013 0.000 1.055 12 R CB 0.380 30.670 30.300 -0.016 0.000 1.045 12 R HN 0.484 nan 8.270 nan 0.000 0.495 13 T N -2.184 112.364 114.554 -0.011 0.000 2.816 13 T HA 0.119 4.471 4.350 0.003 0.000 0.282 13 T C 0.644 175.337 174.700 -0.011 0.000 0.993 13 T CA -0.628 61.466 62.100 -0.010 0.000 0.994 13 T CB 0.747 69.610 68.868 -0.008 0.000 1.025 13 T HN 0.330 nan 8.240 nan 0.000 0.529 14 D N -0.114 120.280 120.400 -0.011 0.000 2.123 14 D HA -0.094 4.548 4.640 0.003 0.000 0.196 14 D C 1.890 178.183 176.300 -0.012 0.000 0.992 14 D CA 1.323 55.317 54.000 -0.012 0.000 0.833 14 D CB -0.182 40.612 40.800 -0.010 0.000 0.954 14 D HN 0.818 nan 8.370 nan 0.000 0.455 15 E N 0.221 120.415 120.200 -0.010 0.000 2.150 15 E HA -0.158 4.194 4.350 0.003 0.000 0.193 15 E C 1.908 178.501 176.600 -0.011 0.000 0.985 15 E CA 0.572 56.967 56.400 -0.010 0.000 0.814 15 E CB 0.126 29.822 29.700 -0.008 0.000 0.752 15 E HN 0.365 nan 8.360 nan 0.000 0.466 16 Q N 0.179 119.972 119.800 -0.011 0.000 2.124 16 Q HA -0.177 4.165 4.340 0.003 0.000 0.202 16 Q C 2.052 178.043 176.000 -0.015 0.000 0.977 16 Q CA 1.316 57.112 55.803 -0.012 0.000 0.850 16 Q CB -0.005 28.726 28.738 -0.011 0.000 0.901 16 Q HN 0.140 nan 8.270 nan 0.000 0.429 17 K N 0.571 120.961 120.400 -0.017 0.000 2.148 17 K HA -0.158 4.164 4.320 0.003 0.000 0.204 17 K C 1.929 178.516 176.600 -0.020 0.000 1.050 17 K CA 0.914 57.188 56.287 -0.021 0.000 0.942 17 K CB 0.024 32.511 32.500 -0.022 0.000 0.724 17 K HN 0.207 nan 8.250 nan 0.000 0.446 18 E N 0.277 120.467 120.200 -0.017 0.000 2.077 18 E HA -0.160 4.192 4.350 0.003 0.000 0.193 18 E C 1.558 178.149 176.600 -0.015 0.000 0.989 18 E CA 1.461 57.851 56.400 -0.016 0.000 0.800 18 E CB 0.165 29.857 29.700 -0.013 0.000 0.746 18 E HN 0.215 nan 8.360 nan 0.000 0.452 19 T N 1.718 116.264 114.554 -0.014 0.000 2.684 19 T HA -0.198 4.154 4.350 0.003 0.000 0.267 19 T C 1.807 176.498 174.700 -0.015 0.000 1.036 19 T CA 1.211 63.304 62.100 -0.012 0.000 1.148 19 T CB -0.371 68.491 68.868 -0.011 0.000 0.863 19 T HN 0.112 nan 8.240 nan 0.000 0.436 20 L N 0.982 122.194 121.223 -0.017 0.000 1.990 20 L HA -0.085 4.257 4.340 0.003 0.000 0.213 20 L C 2.208 179.065 176.870 -0.023 0.000 1.072 20 L CA 1.636 56.463 54.840 -0.021 0.000 0.755 20 L CB -0.733 41.311 42.059 -0.025 0.000 0.889 20 L HN 0.275 nan 8.230 nan 0.000 0.432 21 I N -0.966 119.589 120.570 -0.024 0.000 2.179 21 I HA -0.326 3.846 4.170 0.003 0.000 0.242 21 I C 2.760 178.865 176.117 -0.020 0.000 1.088 21 I CA 1.634 62.919 61.300 -0.025 0.000 1.357 21 I CB -0.302 37.682 38.000 -0.026 0.000 1.051 21 I HN 0.286 nan 8.210 nan 0.000 0.409 22 R N 0.413 120.904 120.500 -0.016 0.000 2.073 22 R HA -0.204 4.138 4.340 0.003 0.000 0.234 22 R C 2.349 178.642 176.300 -0.012 0.000 1.134 22 R CA 1.670 57.762 56.100 -0.013 0.000 0.952 22 R CB -0.124 30.169 30.300 -0.011 0.000 0.850 22 R HN 0.395 nan 8.270 nan 0.000 0.433 23 Q N -0.537 119.256 119.800 -0.012 0.000 2.049 23 Q HA -0.104 4.238 4.340 0.003 0.000 0.198 23 Q C 2.162 178.155 176.000 -0.011 0.000 0.971 23 Q CA 1.629 57.426 55.803 -0.010 0.000 0.833 23 Q CB 0.152 28.884 28.738 -0.010 0.000 0.896 23 Q HN 0.215 nan 8.270 nan 0.000 0.434 24 V N 0.582 120.487 119.914 -0.014 0.000 2.332 24 V HA -0.275 3.847 4.120 0.003 0.000 0.248 24 V C 2.188 178.274 176.094 -0.014 0.000 1.055 24 V CA 1.994 64.285 62.300 -0.014 0.000 1.038 24 V CB -0.557 31.253 31.823 -0.020 0.000 0.651 24 V HN 0.300 nan 8.190 nan 0.000 0.450 25 S N -0.455 115.236 115.700 -0.015 0.000 2.356 25 S HA -0.223 4.249 4.470 0.003 0.000 0.223 25 S C 1.903 176.497 174.600 -0.010 0.000 1.032 25 S CA 1.553 59.745 58.200 -0.013 0.000 1.005 25 S CB -0.333 62.858 63.200 -0.014 0.000 0.867 25 S HN 0.684 nan 8.310 nan 0.000 0.449 26 E N 1.206 121.401 120.200 -0.009 0.000 2.204 26 E HA -0.084 4.268 4.350 0.003 0.000 0.195 26 E C 2.314 178.911 176.600 -0.006 0.000 0.990 26 E CA 0.816 57.212 56.400 -0.007 0.000 0.821 26 E CB -0.240 29.456 29.700 -0.007 0.000 0.750 26 E HN 0.521 nan 8.360 nan 0.000 0.477 27 A N 1.203 124.020 122.820 -0.006 0.000 1.877 27 A HA -0.190 4.132 4.320 0.003 0.000 0.216 27 A C 2.158 179.740 177.584 -0.004 0.000 1.186 27 A CA 1.371 53.405 52.037 -0.004 0.000 0.620 27 A CB -0.385 18.612 19.000 -0.004 0.000 0.822 27 A HN 0.128 nan 8.150 nan 0.000 0.443 28 M N -0.765 118.832 119.600 -0.005 0.000 2.156 28 M HA -0.071 4.411 4.480 0.003 0.000 0.264 28 M C 2.549 178.846 176.300 -0.004 0.000 1.067 28 M CA 1.262 56.559 55.300 -0.004 0.000 1.131 28 M CB -0.383 32.214 32.600 -0.006 0.000 1.368 28 M HN 0.472 nan 8.290 nan 0.000 0.416 29 A N 0.912 123.729 122.820 -0.005 0.000 1.902 29 A HA -0.163 4.159 4.320 0.003 0.000 0.217 29 A C 1.849 179.431 177.584 -0.003 0.000 1.181 29 A CA 1.776 53.811 52.037 -0.004 0.000 0.623 29 A CB -0.705 18.292 19.000 -0.005 0.000 0.818 29 A HN 0.467 nan 8.150 nan 0.000 0.443 30 N N 0.166 118.864 118.700 -0.003 0.000 2.216 30 N HA -0.062 4.680 4.740 0.003 0.000 0.183 30 N C 1.917 177.426 175.510 -0.001 0.000 1.017 30 N CA 1.475 54.524 53.050 -0.002 0.000 0.861 30 N CB -0.441 38.045 38.487 -0.002 0.000 0.986 30 N HN 0.424 nan 8.380 nan 0.000 0.428 31 S N 0.949 116.649 115.700 -0.001 0.000 2.368 31 S HA 0.077 4.549 4.470 0.003 0.000 0.224 31 S C 1.943 176.543 174.600 0.001 0.000 1.029 31 S CA 0.669 58.869 58.200 0.000 0.000 0.988 31 S CB -0.045 63.156 63.200 0.001 0.000 0.838 31 S HN 0.253 nan 8.310 nan 0.000 0.462 32 L N 0.797 122.020 121.223 0.000 0.000 2.529 32 L HA 0.161 4.503 4.340 0.003 0.000 0.223 32 L C 0.377 177.247 176.870 -0.000 0.000 1.113 32 L CA 0.188 55.028 54.840 0.000 0.000 0.861 32 L CB -0.258 41.801 42.059 -0.000 0.000 1.012 32 L HN 0.196 nan 8.230 nan 0.000 0.461 33 D N 0.574 120.974 120.400 -0.001 0.000 2.746 33 D HA -0.158 4.484 4.640 0.003 0.000 0.236 33 D C -0.046 176.253 176.300 -0.001 0.000 1.129 33 D CA 0.760 54.759 54.000 -0.001 0.000 0.691 33 D CB -0.539 40.261 40.800 -0.000 0.000 1.077 33 D HN 0.362 nan 8.370 nan 0.000 0.432 34 A N 0.189 123.008 122.820 -0.002 0.000 2.311 34 A HA 0.782 5.104 4.320 0.003 0.000 0.334 34 A C -2.430 175.153 177.584 -0.003 0.000 1.139 34 A CA -1.321 50.714 52.037 -0.002 0.000 0.830 34 A CB 1.092 20.090 19.000 -0.002 0.000 1.234 34 A HN 0.118 nan 8.150 nan 0.000 0.483 35 P HA 0.132 nan 4.420 nan 0.000 0.271 35 P C 0.758 178.055 177.300 -0.004 0.000 1.226 35 P CA -0.312 62.786 63.100 -0.003 0.000 0.765 35 P CB 0.550 32.248 31.700 -0.003 0.000 0.835 36 L N 4.119 125.339 121.223 -0.005 0.000 2.127 36 L HA -0.208 4.134 4.340 0.003 0.000 0.211 36 L C 1.851 178.717 176.870 -0.007 0.000 1.089 36 L CA 1.879 56.716 54.840 -0.006 0.000 0.757 36 L CB -0.743 41.313 42.059 -0.006 0.000 0.899 36 L HN 0.324 nan 8.230 nan 0.000 0.434 37 E N -0.395 119.801 120.200 -0.006 0.000 2.338 37 E HA -0.224 4.128 4.350 0.003 0.000 0.197 37 E C 1.955 178.551 176.600 -0.007 0.000 1.007 37 E CA 0.941 57.337 56.400 -0.006 0.000 0.849 37 E CB -0.437 29.260 29.700 -0.005 0.000 0.774 37 E HN 0.534 nan 8.360 nan 0.000 0.506 38 R N 0.649 121.145 120.500 -0.006 0.000 2.334 38 R HA 0.185 4.527 4.340 0.003 0.000 0.216 38 R C 0.077 176.372 176.300 -0.008 0.000 0.905 38 R CA -0.123 55.973 56.100 -0.006 0.000 1.064 38 R CB 0.664 30.961 30.300 -0.005 0.000 1.046 38 R HN -0.077 nan 8.270 nan 0.000 0.508 39 V N 2.380 122.289 119.914 -0.009 0.000 2.555 39 V HA 0.169 4.291 4.120 0.003 0.000 0.286 39 V C 0.371 176.457 176.094 -0.014 0.000 1.044 39 V CA -0.113 62.181 62.300 -0.011 0.000 1.026 39 V CB 1.050 32.867 31.823 -0.011 0.000 0.981 39 V HN 0.147 nan 8.190 nan 0.000 0.480 40 R N 3.244 123.734 120.500 -0.017 0.000 2.637 40 R HA 0.747 5.089 4.340 0.003 0.000 0.291 40 R C -1.266 175.017 176.300 -0.029 0.000 0.963 40 R CA -0.688 55.399 56.100 -0.021 0.000 0.901 40 R CB 2.073 32.361 30.300 -0.020 0.000 1.160 40 R HN 0.470 nan 8.270 nan 0.000 0.457 41 V N 4.447 124.341 119.914 -0.034 0.000 2.638 41 V HA 0.508 4.630 4.120 0.003 0.000 0.306 41 V C -0.392 175.668 176.094 -0.058 0.000 1.052 41 V CA -0.869 61.403 62.300 -0.047 0.000 0.885 41 V CB 2.309 34.106 31.823 -0.043 0.000 0.999 41 V HN 0.481 nan 8.190 nan 0.000 0.424 42 L N 5.194 126.368 121.223 -0.082 0.000 2.333 42 L HA 0.676 5.018 4.340 0.003 0.000 0.280 42 L C -0.701 176.086 176.870 -0.139 0.000 1.004 42 L CA -0.558 54.223 54.840 -0.098 0.000 0.820 42 L CB 1.762 43.757 42.059 -0.106 0.000 1.247 42 L HN 0.426 nan 8.230 nan 0.000 0.416 43 I N 2.432 122.934 120.570 -0.114 0.000 2.315 43 I HA 0.257 4.429 4.170 0.003 0.000 0.291 43 I C -0.081 175.963 176.117 -0.122 0.000 1.006 43 I CA 0.015 61.242 61.300 -0.122 0.000 1.265 43 I CB 1.657 39.611 38.000 -0.076 0.000 1.387 43 I HN 0.609 nan 8.210 nan 0.000 0.475 44 T N 5.736 120.191 114.554 -0.166 0.000 2.874 44 T HA 0.216 4.568 4.350 0.003 0.000 0.321 44 T C -0.238 174.452 174.700 -0.017 0.000 1.075 44 T CA -0.487 61.555 62.100 -0.097 0.000 0.966 44 T CB 0.578 69.367 68.868 -0.132 0.000 1.001 44 T HN 0.560 nan 8.240 nan 0.000 0.476 45 E N 4.589 124.789 120.200 0.000 0.000 2.214 45 E HA 0.670 5.022 4.350 0.003 0.000 0.274 45 E C -0.519 176.103 176.600 0.037 0.000 0.977 45 E CA -0.828 55.577 56.400 0.009 0.000 0.827 45 E CB 0.955 30.649 29.700 -0.011 0.000 1.130 45 E HN 0.676 nan 8.360 nan 0.000 0.394 46 M N 1.614 121.234 119.600 0.033 0.000 2.575 46 M HA 0.596 5.078 4.480 0.003 0.000 0.284 46 M C -2.817 173.455 176.300 -0.046 0.000 1.253 46 M CA -2.363 52.956 55.300 0.032 0.000 0.861 46 M CB 2.161 34.846 32.600 0.142 0.000 1.733 46 M HN 0.102 nan 8.290 nan 0.000 0.462 47 P HA 0.109 nan 4.420 nan 0.000 0.268 47 P C -0.231 177.027 177.300 -0.071 0.000 1.208 47 P CA 0.040 63.018 63.100 -0.204 0.000 0.777 47 P CB 0.590 32.034 31.700 -0.426 0.000 0.875 48 K N 2.539 122.929 120.400 -0.017 0.000 2.152 48 K HA -0.189 4.133 4.320 0.003 0.000 0.206 48 K C 1.354 178.009 176.600 0.091 0.000 1.048 48 K CA 1.573 57.895 56.287 0.058 0.000 0.933 48 K CB -0.224 32.299 32.500 0.037 0.000 0.721 48 K HN 0.487 nan 8.250 nan 0.000 0.447 49 N N -0.614 118.119 118.700 0.055 0.000 2.461 49 N HA -0.109 4.633 4.740 0.003 0.000 0.188 49 N C 0.420 176.064 175.510 0.223 0.000 1.134 49 N CA 0.730 53.840 53.050 0.101 0.000 0.878 49 N CB -0.067 38.468 38.487 0.080 0.000 0.972 49 N HN 0.249 nan 8.380 nan 0.000 0.456 50 H N -0.948 118.178 119.070 0.093 0.000 2.551 50 H HA 0.308 4.867 4.556 0.005 0.000 0.271 50 H C -1.034 174.402 175.328 0.181 0.000 0.984 50 H CA -0.655 55.454 56.048 0.102 0.000 1.164 50 H CB -0.072 29.749 29.762 0.098 0.000 1.437 50 H HN 0.159 nan 8.280 nan 0.000 0.550 51 F N 0.907 120.924 119.950 0.112 0.000 2.449 51 F HA 0.595 5.122 4.527 0.001 0.000 0.342 51 F C 0.402 176.222 175.800 0.033 0.000 1.127 51 F CA -1.316 56.718 58.000 0.057 0.000 0.975 51 F CB 1.177 40.205 39.000 0.046 0.000 1.146 51 F HN -0.031 nan 8.300 nan 0.000 0.444 52 G N 6.559 114.855 108.800 -0.840 0.000 2.372 52 G HA2 0.626 4.588 3.960 0.003 0.000 0.323 52 G HA3 0.626 4.588 3.960 0.003 0.000 0.323 52 G C -1.457 172.922 174.900 -0.868 0.000 1.152 52 G CA -0.564 44.169 45.100 -0.611 0.000 0.906 52 G HN 0.641 nan 8.290 nan 0.000 0.460 53 I N 1.921 122.194 120.570 -0.495 0.000 2.476 53 I HA 0.373 4.545 4.170 0.003 0.000 0.281 53 I C 0.960 176.974 176.117 -0.171 0.000 1.040 53 I CA -0.134 60.965 61.300 -0.335 0.000 1.094 53 I CB 1.779 39.627 38.000 -0.253 0.000 1.219 53 I HN 0.875 nan 8.210 nan 0.000 0.450 54 G N 4.190 112.911 108.800 -0.132 0.000 2.258 54 G HA2 -0.174 3.788 3.960 0.003 0.000 0.274 54 G HA3 -0.174 3.788 3.960 0.003 0.000 0.274 54 G C 0.959 175.812 174.900 -0.079 0.000 1.021 54 G CA 0.559 45.609 45.100 -0.082 0.000 0.798 54 G HN 1.491 nan 8.290 nan 0.000 0.507 55 G N -2.092 106.648 108.800 -0.099 0.000 2.179 55 G HA2 -0.119 3.842 3.960 0.003 0.000 0.220 55 G HA3 -0.119 3.842 3.960 0.003 0.000 0.220 55 G C -0.176 174.677 174.900 -0.077 0.000 0.990 55 G CA 0.570 45.622 45.100 -0.081 0.000 0.646 55 G HN 0.959 nan 8.290 nan 0.000 0.517 56 E N 1.081 121.225 120.200 -0.094 0.000 2.234 56 E HA 0.429 4.781 4.350 0.003 0.000 0.266 56 E C -2.692 173.846 176.600 -0.103 0.000 0.877 56 E CA -1.905 54.448 56.400 -0.077 0.000 0.758 56 E CB 2.497 32.163 29.700 -0.058 0.000 1.170 56 E HN 0.097 nan 8.360 nan 0.000 0.415 57 P HA -0.058 nan 4.420 nan 0.000 0.264 57 P C 0.518 177.799 177.300 -0.031 0.000 1.183 57 P CA 0.272 63.347 63.100 -0.042 0.000 0.763 57 P CB 0.584 32.284 31.700 -0.001 0.000 0.807 58 A N 3.790 126.605 122.820 -0.009 0.000 1.986 58 A HA -0.217 4.105 4.320 0.003 0.000 0.220 58 A C 2.005 179.620 177.584 0.053 0.000 1.171 58 A CA 2.250 54.322 52.037 0.058 0.000 0.640 58 A CB -1.595 17.526 19.000 0.202 0.000 0.811 58 A HN 0.633 nan 8.150 nan 0.000 0.451 59 S N -0.921 114.806 115.700 0.044 0.000 2.653 59 S HA 0.045 4.517 4.470 0.003 0.000 0.233 59 S C 0.598 175.209 174.600 0.018 0.000 0.970 59 S CA 0.514 58.733 58.200 0.031 0.000 0.947 59 S CB -0.442 62.775 63.200 0.029 0.000 0.771 59 S HN 0.438 nan 8.310 nan 0.000 0.538 60 K N 0.000 120.407 120.400 0.011 0.000 0.000 60 K HA 0.000 4.322 4.320 0.003 0.000 0.000 60 K CA 0.000 56.288 56.287 0.003 0.000 0.000 60 K CB 0.000 32.503 32.500 0.005 0.000 0.000 60 K HN 0.000 nan 8.250 nan 0.000 0.000