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_D 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 0.000 177.298 177.300 -0.004 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 2 P CB 0.000 31.700 31.700 0.000 0.000 0.726 3 I N 1.012 121.580 120.570 -0.004 0.000 2.509 3 I HA 0.749 4.915 4.170 -0.007 0.000 0.293 3 I C 0.016 176.126 176.117 -0.012 0.000 1.020 3 I CA -0.877 60.417 61.300 -0.010 0.000 1.088 3 I CB 2.247 40.241 38.000 -0.011 0.000 1.267 3 I HN 0.571 nan 8.210 nan 0.000 0.430 4 A N 5.373 128.180 122.820 -0.023 0.000 2.303 4 A HA 0.566 4.881 4.320 -0.007 0.000 0.320 4 A C -0.701 176.843 177.584 -0.067 0.000 1.192 4 A CA -0.481 51.538 52.037 -0.029 0.000 0.821 4 A CB 1.247 20.232 19.000 -0.026 0.000 1.188 4 A HN 0.741 nan 8.150 nan 0.000 0.492 5 Q N 2.955 122.699 119.800 -0.095 0.000 2.348 5 Q HA 0.598 4.934 4.340 -0.007 0.000 0.265 5 Q C -1.733 174.054 176.000 -0.355 0.000 0.998 5 Q CA -0.406 55.253 55.803 -0.240 0.000 0.831 5 Q CB 0.768 29.346 28.738 -0.267 0.000 1.251 5 Q HN 0.745 nan 8.270 nan 0.000 0.456 6 L N 4.504 125.526 121.223 -0.335 0.000 2.282 6 L HA 0.410 4.746 4.340 -0.007 0.000 0.288 6 L C -1.093 175.596 176.870 -0.302 0.000 1.033 6 L CA -0.902 53.800 54.840 -0.231 0.000 0.807 6 L CB 0.663 42.659 42.059 -0.104 0.000 1.209 6 L HN 0.639 nan 8.230 nan 0.000 0.423 7 Y N 4.749 125.040 120.300 -0.015 0.000 2.434 7 Y HA 0.581 5.133 4.550 0.002 0.000 0.341 7 Y C 0.319 176.175 175.900 -0.073 0.000 0.965 7 Y CA -0.794 57.297 58.100 -0.015 0.000 1.205 7 Y CB 0.691 39.165 38.460 0.024 0.000 1.121 7 Y HN 0.418 nan 8.280 nan 0.000 0.507 8 I N -0.058 120.536 120.570 0.041 0.000 3.002 8 I HA 0.664 4.830 4.170 -0.007 0.000 0.310 8 I C -0.853 175.236 176.117 -0.046 0.000 1.087 8 I CA -1.328 59.946 61.300 -0.044 0.000 1.017 8 I CB 2.323 40.297 38.000 -0.045 0.000 1.226 8 I HN 0.294 nan 8.210 nan 0.000 0.443 9 I N 2.102 122.621 120.570 -0.086 0.000 2.532 9 I HA 0.210 4.376 4.170 -0.007 0.000 0.292 9 I C 0.787 176.882 176.117 -0.035 0.000 1.014 9 I CA -0.308 60.961 61.300 -0.052 0.000 1.340 9 I CB 1.018 38.979 38.000 -0.066 0.000 1.422 9 I HN 0.726 nan 8.210 nan 0.000 0.528 10 E N 2.747 122.931 120.200 -0.027 0.000 2.516 10 E HA -0.018 4.328 4.350 -0.007 0.000 0.270 10 E C 0.886 177.472 176.600 -0.024 0.000 1.130 10 E CA 1.280 57.664 56.400 -0.027 0.000 1.023 10 E CB 0.221 29.903 29.700 -0.031 0.000 1.004 10 E HN 0.965 nan 8.360 nan 0.000 0.463 11 G N 1.218 110.005 108.800 -0.022 0.000 2.229 11 G HA2 -0.172 3.784 3.960 -0.007 0.000 0.189 11 G HA3 -0.172 3.784 3.960 -0.007 0.000 0.189 11 G C -0.121 174.768 174.900 -0.018 0.000 1.000 11 G CA -0.490 44.599 45.100 -0.018 0.000 0.663 11 G HN 0.296 nan 8.290 nan 0.000 0.493 12 R N 1.784 122.272 120.500 -0.020 0.000 2.459 12 R HA 0.547 4.883 4.340 -0.007 0.000 0.281 12 R C 0.977 177.267 176.300 -0.017 0.000 1.050 12 R CA 0.302 56.390 56.100 -0.019 0.000 1.055 12 R CB 0.265 30.552 30.300 -0.022 0.000 1.045 12 R HN 0.530 nan 8.270 nan 0.000 0.495 13 T N -1.857 112.688 114.554 -0.015 0.000 2.766 13 T HA 0.032 4.378 4.350 -0.007 0.000 0.295 13 T C 0.774 175.466 174.700 -0.014 0.000 1.024 13 T CA -0.570 61.523 62.100 -0.013 0.000 1.018 13 T CB 0.624 69.485 68.868 -0.011 0.000 1.002 13 T HN 0.348 nan 8.240 nan 0.000 0.532 14 D N -0.056 120.336 120.400 -0.013 0.000 2.149 14 D HA -0.094 4.542 4.640 -0.007 0.000 0.198 14 D C 1.879 178.171 176.300 -0.013 0.000 0.990 14 D CA 1.368 55.360 54.000 -0.013 0.000 0.839 14 D CB -0.219 40.574 40.800 -0.012 0.000 0.948 14 D HN 0.865 nan 8.370 nan 0.000 0.460 15 E N 0.292 120.485 120.200 -0.012 0.000 2.072 15 E HA -0.169 4.177 4.350 -0.007 0.000 0.191 15 E C 1.969 178.562 176.600 -0.012 0.000 0.985 15 E CA 0.721 57.114 56.400 -0.011 0.000 0.801 15 E CB 0.145 29.839 29.700 -0.010 0.000 0.750 15 E HN 0.306 nan 8.360 nan 0.000 0.452 16 Q N 0.203 119.995 119.800 -0.013 0.000 2.084 16 Q HA -0.165 4.171 4.340 -0.007 0.000 0.202 16 Q C 2.130 178.120 176.000 -0.017 0.000 0.978 16 Q CA 1.297 57.091 55.803 -0.015 0.000 0.844 16 Q CB -0.002 28.727 28.738 -0.016 0.000 0.898 16 Q HN 0.157 nan 8.270 nan 0.000 0.426 17 K N 0.624 121.013 120.400 -0.019 0.000 2.147 17 K HA -0.199 4.117 4.320 -0.007 0.000 0.205 17 K C 1.960 178.547 176.600 -0.021 0.000 1.049 17 K CA 1.129 57.403 56.287 -0.022 0.000 0.936 17 K CB -0.029 32.457 32.500 -0.023 0.000 0.722 17 K HN 0.265 nan 8.250 nan 0.000 0.446 18 E N 0.436 120.625 120.200 -0.017 0.000 2.106 18 E HA -0.135 4.211 4.350 -0.007 0.000 0.192 18 E C 1.514 178.105 176.600 -0.015 0.000 0.984 18 E CA 1.291 57.682 56.400 -0.016 0.000 0.806 18 E CB 0.172 29.864 29.700 -0.013 0.000 0.750 18 E HN 0.140 nan 8.360 nan 0.000 0.458 19 T N 1.579 116.125 114.554 -0.014 0.000 2.746 19 T HA -0.165 4.181 4.350 -0.007 0.000 0.267 19 T C 1.773 176.465 174.700 -0.014 0.000 1.039 19 T CA 1.196 63.288 62.100 -0.013 0.000 1.142 19 T CB -0.250 68.611 68.868 -0.012 0.000 0.866 19 T HN 0.151 nan 8.240 nan 0.000 0.444 20 L N 0.967 122.179 121.223 -0.017 0.000 2.017 20 L HA 0.060 4.396 4.340 -0.007 0.000 0.208 20 L C 2.164 179.021 176.870 -0.020 0.000 1.073 20 L CA 1.550 56.378 54.840 -0.019 0.000 0.745 20 L CB -0.644 41.401 42.059 -0.024 0.000 0.894 20 L HN 0.231 nan 8.230 nan 0.000 0.432 21 I N -0.640 119.917 120.570 -0.022 0.000 2.163 21 I HA -0.313 3.853 4.170 -0.007 0.000 0.243 21 I C 2.807 178.914 176.117 -0.017 0.000 1.085 21 I CA 1.446 62.732 61.300 -0.022 0.000 1.347 21 I CB -0.452 37.535 38.000 -0.023 0.000 1.044 21 I HN 0.331 nan 8.210 nan 0.000 0.408 22 R N 0.724 121.215 120.500 -0.015 0.000 2.103 22 R HA -0.230 4.106 4.340 -0.007 0.000 0.234 22 R C 2.321 178.614 176.300 -0.011 0.000 1.132 22 R CA 2.049 58.142 56.100 -0.012 0.000 0.925 22 R CB -0.397 29.897 30.300 -0.011 0.000 0.842 22 R HN 0.461 nan 8.270 nan 0.000 0.430 23 Q N -0.273 119.520 119.800 -0.011 0.000 2.096 23 Q HA -0.132 4.203 4.340 -0.007 0.000 0.204 23 Q C 2.219 178.213 176.000 -0.009 0.000 0.982 23 Q CA 1.713 57.511 55.803 -0.009 0.000 0.850 23 Q CB -0.077 28.655 28.738 -0.009 0.000 0.901 23 Q HN 0.233 nan 8.270 nan 0.000 0.422 24 V N 0.720 120.627 119.914 -0.011 0.000 2.343 24 V HA -0.255 3.861 4.120 -0.007 0.000 0.247 24 V C 2.233 178.321 176.094 -0.009 0.000 1.051 24 V CA 1.967 64.260 62.300 -0.010 0.000 1.036 24 V CB -0.497 31.317 31.823 -0.015 0.000 0.654 24 V HN 0.301 nan 8.190 nan 0.000 0.451 25 S N -0.511 115.182 115.700 -0.011 0.000 2.382 25 S HA -0.206 4.260 4.470 -0.007 0.000 0.228 25 S C 1.885 176.481 174.600 -0.007 0.000 1.027 25 S CA 1.513 59.707 58.200 -0.010 0.000 0.991 25 S CB -0.260 62.933 63.200 -0.011 0.000 0.823 25 S HN 0.707 nan 8.310 nan 0.000 0.469 26 E N 1.445 121.641 120.200 -0.007 0.000 2.072 26 E HA -0.057 4.289 4.350 -0.007 0.000 0.191 26 E C 2.387 178.985 176.600 -0.004 0.000 0.985 26 E CA 0.937 57.334 56.400 -0.005 0.000 0.801 26 E CB -0.269 29.428 29.700 -0.005 0.000 0.750 26 E HN 0.510 nan 8.360 nan 0.000 0.452 27 A N 1.190 124.008 122.820 -0.003 0.000 1.933 27 A HA -0.194 4.122 4.320 -0.007 0.000 0.218 27 A C 2.159 179.743 177.584 -0.001 0.000 1.175 27 A CA 1.423 53.459 52.037 -0.002 0.000 0.628 27 A CB -0.426 18.573 19.000 -0.001 0.000 0.814 27 A HN 0.139 nan 8.150 nan 0.000 0.444 28 M N -0.822 118.777 119.600 -0.002 0.000 2.123 28 M HA -0.027 4.449 4.480 -0.007 0.000 0.263 28 M C 2.577 178.877 176.300 -0.001 0.000 1.069 28 M CA 1.269 56.569 55.300 -0.001 0.000 1.133 28 M CB -0.474 32.125 32.600 -0.002 0.000 1.356 28 M HN 0.419 nan 8.290 nan 0.000 0.415 29 A N 1.260 124.078 122.820 -0.002 0.000 1.902 29 A HA -0.167 4.149 4.320 -0.007 0.000 0.217 29 A C 1.836 179.419 177.584 -0.001 0.000 1.181 29 A CA 1.930 53.966 52.037 -0.002 0.000 0.623 29 A CB -0.723 18.276 19.000 -0.003 0.000 0.818 29 A HN 0.482 nan 8.150 nan 0.000 0.443 30 N N 0.043 118.743 118.700 -0.001 0.000 2.300 30 N HA -0.032 4.704 4.740 -0.007 0.000 0.179 30 N C 1.824 177.335 175.510 0.000 0.000 1.016 30 N CA 1.377 54.426 53.050 -0.000 0.000 0.876 30 N CB -0.437 38.050 38.487 -0.001 0.000 0.979 30 N HN 0.418 nan 8.380 nan 0.000 0.432 31 S N 0.822 116.523 115.700 0.001 0.000 2.368 31 S HA 0.101 4.567 4.470 -0.007 0.000 0.224 31 S C 1.809 176.410 174.600 0.002 0.000 1.029 31 S CA 0.636 58.837 58.200 0.002 0.000 0.988 31 S CB -0.058 63.143 63.200 0.003 0.000 0.838 31 S HN 0.241 nan 8.310 nan 0.000 0.462 32 L N 1.329 122.553 121.223 0.002 0.000 2.592 32 L HA 0.155 4.490 4.340 -0.007 0.000 0.227 32 L C 0.172 177.043 176.870 0.001 0.000 1.127 32 L CA -0.041 54.800 54.840 0.002 0.000 0.884 32 L CB -0.384 41.677 42.059 0.002 0.000 1.065 32 L HN 0.184 nan 8.230 nan 0.000 0.457 33 D N 2.139 122.540 120.400 0.001 0.000 2.894 33 D HA -0.196 4.440 4.640 -0.007 0.000 0.216 33 D C -0.002 176.298 176.300 0.000 0.000 1.245 33 D CA 0.758 54.758 54.000 0.000 0.000 0.728 33 D CB -0.193 40.608 40.800 0.000 0.000 0.924 33 D HN 0.341 nan 8.370 nan 0.000 0.395 34 A N 2.906 125.725 122.820 -0.000 0.000 2.311 34 A HA 0.741 5.056 4.320 -0.007 0.000 0.334 34 A C -2.312 175.271 177.584 -0.001 0.000 1.139 34 A CA -1.231 50.806 52.037 -0.001 0.000 0.830 34 A CB 1.200 20.199 19.000 -0.001 0.000 1.234 34 A HN 0.282 nan 8.150 nan 0.000 0.483 35 P HA -0.007 nan 4.420 nan 0.000 0.264 35 P C 0.888 178.186 177.300 -0.003 0.000 1.229 35 P CA -0.186 62.913 63.100 -0.002 0.000 0.780 35 P CB 0.515 32.214 31.700 -0.002 0.000 0.808 36 L N 5.248 126.469 121.223 -0.003 0.000 2.103 36 L HA -0.226 4.109 4.340 -0.007 0.000 0.215 36 L C 1.975 178.842 176.870 -0.005 0.000 1.080 36 L CA 2.169 57.006 54.840 -0.004 0.000 0.764 36 L CB -1.224 40.832 42.059 -0.004 0.000 0.890 36 L HN 0.478 nan 8.230 nan 0.000 0.435 37 E N -0.769 119.428 120.200 -0.005 0.000 2.516 37 E HA -0.211 4.135 4.350 -0.007 0.000 0.199 37 E C 1.840 178.437 176.600 -0.005 0.000 1.069 37 E CA 0.639 57.036 56.400 -0.005 0.000 0.876 37 E CB -0.332 29.365 29.700 -0.004 0.000 0.843 37 E HN 0.582 nan 8.360 nan 0.000 0.530 38 R N 0.559 121.056 120.500 -0.005 0.000 2.312 38 R HA 0.189 4.525 4.340 -0.007 0.000 0.205 38 R C 0.160 176.456 176.300 -0.006 0.000 0.904 38 R CA -0.105 55.993 56.100 -0.005 0.000 1.052 38 R CB 0.747 31.045 30.300 -0.003 0.000 1.014 38 R HN -0.044 nan 8.270 nan 0.000 0.503 39 V N 2.362 122.272 119.914 -0.006 0.000 2.521 39 V HA 0.079 4.194 4.120 -0.007 0.000 0.286 39 V C 0.195 176.282 176.094 -0.011 0.000 1.034 39 V CA 0.158 62.453 62.300 -0.008 0.000 1.045 39 V CB 0.896 32.714 31.823 -0.008 0.000 0.974 39 V HN 0.091 nan 8.190 nan 0.000 0.480 40 R N 3.460 123.952 120.500 -0.013 0.000 2.514 40 R HA 0.732 5.068 4.340 -0.007 0.000 0.301 40 R C -1.087 175.199 176.300 -0.024 0.000 0.962 40 R CA -0.530 55.559 56.100 -0.017 0.000 0.882 40 R CB 1.928 32.218 30.300 -0.016 0.000 1.143 40 R HN 0.497 nan 8.270 nan 0.000 0.452 41 V N 4.805 124.701 119.914 -0.029 0.000 2.604 41 V HA 0.519 4.634 4.120 -0.007 0.000 0.305 41 V C -0.603 175.459 176.094 -0.052 0.000 1.043 41 V CA -0.861 61.414 62.300 -0.041 0.000 0.888 41 V CB 1.943 33.743 31.823 -0.038 0.000 0.995 41 V HN 0.484 nan 8.190 nan 0.000 0.429 42 L N 5.431 126.608 121.223 -0.076 0.000 2.333 42 L HA 0.640 4.976 4.340 -0.007 0.000 0.280 42 L C -0.676 176.118 176.870 -0.127 0.000 1.004 42 L CA -0.507 54.278 54.840 -0.091 0.000 0.820 42 L CB 1.884 43.882 42.059 -0.102 0.000 1.247 42 L HN 0.458 nan 8.230 nan 0.000 0.416 43 I N 2.501 123.009 120.570 -0.104 0.000 2.315 43 I HA 0.232 4.398 4.170 -0.007 0.000 0.291 43 I C -0.015 176.033 176.117 -0.114 0.000 1.006 43 I CA -0.049 61.184 61.300 -0.112 0.000 1.265 43 I CB 1.708 39.666 38.000 -0.070 0.000 1.387 43 I HN 0.579 nan 8.210 nan 0.000 0.475 44 T N 5.666 120.126 114.554 -0.156 0.000 2.874 44 T HA 0.198 4.544 4.350 -0.007 0.000 0.321 44 T C -0.182 174.517 174.700 -0.000 0.000 1.075 44 T CA -0.477 61.574 62.100 -0.083 0.000 0.966 44 T CB 0.506 69.312 68.868 -0.103 0.000 1.001 44 T HN 0.553 nan 8.240 nan 0.000 0.476 45 E N 4.655 124.859 120.200 0.006 0.000 2.231 45 E HA 0.633 4.979 4.350 -0.007 0.000 0.277 45 E C -0.461 176.157 176.600 0.030 0.000 0.999 45 E CA -0.772 55.636 56.400 0.012 0.000 0.827 45 E CB 0.853 30.546 29.700 -0.012 0.000 1.101 45 E HN 0.675 nan 8.360 nan 0.000 0.393 46 M N 1.899 121.517 119.600 0.029 0.000 2.575 46 M HA 0.587 5.063 4.480 -0.007 0.000 0.284 46 M C -2.841 173.426 176.300 -0.055 0.000 1.253 46 M CA -2.338 52.963 55.300 0.002 0.000 0.861 46 M CB 2.208 34.885 32.600 0.128 0.000 1.733 46 M HN 0.102 nan 8.290 nan 0.000 0.462 47 P HA 0.124 nan 4.420 nan 0.000 0.269 47 P C -0.239 177.052 177.300 -0.015 0.000 1.217 47 P CA -0.006 62.997 63.100 -0.162 0.000 0.783 47 P CB 0.561 32.070 31.700 -0.318 0.000 0.898 48 K N 2.189 122.605 120.400 0.026 0.000 2.211 48 K HA -0.168 4.148 4.320 -0.007 0.000 0.204 48 K C 1.350 178.037 176.600 0.144 0.000 1.047 48 K CA 1.477 57.819 56.287 0.091 0.000 0.935 48 K CB -0.256 32.281 32.500 0.060 0.000 0.728 48 K HN 0.474 nan 8.250 nan 0.000 0.452 49 N N -0.826 117.955 118.700 0.135 0.000 2.322 49 N HA -0.081 4.655 4.740 -0.007 0.000 0.194 49 N C 0.259 175.925 175.510 0.261 0.000 1.126 49 N CA 0.511 53.661 53.050 0.168 0.000 0.845 49 N CB 0.057 38.627 38.487 0.138 0.000 0.976 49 N HN 0.238 nan 8.380 nan 0.000 0.475 50 H N -0.799 118.320 119.070 0.083 0.000 2.551 50 H HA 0.308 4.859 4.556 -0.008 0.000 0.271 50 H C -1.103 174.286 175.328 0.103 0.000 0.984 50 H CA -0.510 55.583 56.048 0.076 0.000 1.164 50 H CB -0.031 29.785 29.762 0.090 0.000 1.437 50 H HN 0.162 nan 8.280 nan 0.000 0.550 51 F N 1.179 121.199 119.950 0.118 0.000 2.347 51 F HA 0.542 5.065 4.527 -0.008 0.000 0.366 51 F C 0.555 176.373 175.800 0.030 0.000 1.107 51 F CA -1.091 56.943 58.000 0.057 0.000 1.058 51 F CB 0.834 39.864 39.000 0.052 0.000 1.236 51 F HN -0.023 nan 8.300 nan 0.000 0.456 52 G N 7.180 115.509 108.800 -0.786 0.000 2.322 52 G HA2 0.572 4.528 3.960 -0.007 0.000 0.309 52 G HA3 0.572 4.528 3.960 -0.007 0.000 0.309 52 G C -1.079 173.447 174.900 -0.623 0.000 1.121 52 G CA -0.566 44.223 45.100 -0.517 0.000 0.886 52 G HN 0.626 nan 8.290 nan 0.000 0.447 53 I N 1.763 122.148 120.570 -0.307 0.000 2.410 53 I HA 0.424 4.590 4.170 -0.007 0.000 0.286 53 I C 1.031 177.098 176.117 -0.083 0.000 1.009 53 I CA -0.645 60.565 61.300 -0.150 0.000 1.111 53 I CB 1.903 39.910 38.000 0.011 0.000 1.262 53 I HN 0.758 nan 8.210 nan 0.000 0.443 54 G N 4.234 112.989 108.800 -0.075 0.000 2.321 54 G HA2 -0.085 3.871 3.960 -0.007 0.000 0.287 54 G HA3 -0.085 3.871 3.960 -0.007 0.000 0.287 54 G C 0.986 175.854 174.900 -0.054 0.000 1.018 54 G CA 0.730 45.800 45.100 -0.050 0.000 0.855 54 G HN 1.649 nan 8.290 nan 0.000 0.507 55 G N -1.976 106.778 108.800 -0.076 0.000 2.176 55 G HA2 -0.151 3.805 3.960 -0.007 0.000 0.232 55 G HA3 -0.151 3.805 3.960 -0.007 0.000 0.232 55 G C -0.060 174.804 174.900 -0.061 0.000 0.986 55 G CA 0.644 45.704 45.100 -0.066 0.000 0.643 55 G HN 1.090 nan 8.290 nan 0.000 0.522 56 E N 0.926 121.090 120.200 -0.061 0.000 2.238 56 E HA 0.486 4.831 4.350 -0.007 0.000 0.267 56 E C -2.797 173.775 176.600 -0.046 0.000 0.887 56 E CA -2.083 54.293 56.400 -0.041 0.000 0.769 56 E CB 2.246 31.935 29.700 -0.019 0.000 1.187 56 E HN 0.108 nan 8.360 nan 0.000 0.416 57 P HA 0.002 nan 4.420 nan 0.000 0.269 57 P C 0.432 177.757 177.300 0.040 0.000 1.209 57 P CA 0.146 63.248 63.100 0.004 0.000 0.776 57 P CB 0.603 32.319 31.700 0.025 0.000 0.876 58 A N 2.733 125.614 122.820 0.102 0.000 1.940 58 A HA -0.198 4.117 4.320 -0.007 0.000 0.219 58 A C 2.048 179.696 177.584 0.105 0.000 1.176 58 A CA 2.292 54.431 52.037 0.171 0.000 0.631 58 A CB -1.740 17.442 19.000 0.303 0.000 0.814 58 A HN 0.629 nan 8.150 nan 0.000 0.446 59 S N -1.205 114.547 115.700 0.087 0.000 2.595 59 S HA 0.012 4.477 4.470 -0.007 0.000 0.235 59 S C 0.670 175.296 174.600 0.043 0.000 0.974 59 S CA 0.667 58.903 58.200 0.059 0.000 0.942 59 S CB -0.356 62.879 63.200 0.057 0.000 0.766 59 S HN 0.436 nan 8.310 nan 0.000 0.536 60 K N 0.000 120.423 120.400 0.039 0.000 0.000 60 K HA 0.000 4.316 4.320 -0.007 0.000 0.000 60 K CA 0.000 56.303 56.287 0.027 0.000 0.000 60 K CB 0.000 32.514 32.500 0.024 0.000 0.000 60 K HN 0.000 nan 8.250 nan 0.000 0.000