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 5cro_1_O DATA FIRST_RESID 1 DATA SEQUENCE MEQRITLKDY AMRFGQTKTA KDLGVYQSAI NKAIHAGRKI FLTINADGSV DATA SEQUENCE YAEEVKPFPS 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 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 E N 2.769 122.980 120.200 0.018 0.000 2.303 2 E HA 0.605 4.956 4.350 0.002 0.000 0.254 2 E C -1.276 175.330 176.600 0.010 0.000 0.979 2 E CA -0.814 55.595 56.400 0.014 0.000 0.843 2 E CB 1.229 30.937 29.700 0.014 0.000 1.245 2 E HN 0.819 nan 8.360 nan 0.000 0.413 3 Q N -0.112 119.691 119.800 0.006 0.000 2.297 3 Q HA 0.556 4.897 4.340 0.002 0.000 0.268 3 Q C -0.643 175.360 176.000 0.003 0.000 1.045 3 Q CA -0.835 54.979 55.803 0.019 0.000 0.861 3 Q CB 2.601 31.361 28.738 0.037 0.000 1.344 3 Q HN 0.448 nan 8.270 nan 0.000 0.452 4 R N 1.472 121.994 120.500 0.038 0.000 2.515 4 R HA 0.536 4.877 4.340 0.002 0.000 0.291 4 R C -1.910 174.476 176.300 0.144 0.000 1.046 4 R CA -0.292 55.843 56.100 0.058 0.000 0.914 4 R CB 0.831 31.153 30.300 0.037 0.000 1.191 4 R HN 0.509 nan 8.270 nan 0.000 0.435 5 I N 1.889 122.546 120.570 0.145 0.000 2.934 5 I HA 0.358 4.529 4.170 0.002 0.000 0.306 5 I C 0.133 176.259 176.117 0.014 0.000 1.110 5 I CA -0.617 60.766 61.300 0.138 0.000 1.019 5 I CB 2.443 40.556 38.000 0.188 0.000 1.227 5 I HN 0.727 nan 8.210 nan 0.000 0.434 6 T N 1.491 115.979 114.554 -0.111 0.000 2.926 6 T HA 0.168 4.519 4.350 0.002 0.000 0.307 6 T C 1.084 175.678 174.700 -0.177 0.000 1.059 6 T CA -0.474 61.397 62.100 -0.382 0.000 1.122 6 T CB 0.616 69.299 68.868 -0.309 0.000 0.972 6 T HN 0.567 nan 8.240 nan 0.000 0.545 7 L N 1.384 122.462 121.223 -0.242 0.000 2.013 7 L HA -0.075 4.266 4.340 0.002 0.000 0.212 7 L C 2.480 179.353 176.870 0.006 0.000 1.073 7 L CA 1.925 56.690 54.840 -0.125 0.000 0.753 7 L CB -0.986 40.994 42.059 -0.131 0.000 0.890 7 L HN 0.865 nan 8.230 nan 0.000 0.432 8 K N -0.591 119.787 120.400 -0.035 0.000 2.009 8 K HA -0.218 4.103 4.320 0.002 0.000 0.210 8 K C 1.798 178.427 176.600 0.048 0.000 1.049 8 K CA 2.057 58.346 56.287 0.003 0.000 0.929 8 K CB -0.361 32.113 32.500 -0.042 0.000 0.714 8 K HN 0.490 nan 8.250 nan 0.000 0.440 9 D N -0.558 119.866 120.400 0.041 0.000 2.178 9 D HA -0.166 4.475 4.640 0.002 0.000 0.202 9 D C 1.738 178.125 176.300 0.145 0.000 0.974 9 D CA 0.869 54.909 54.000 0.067 0.000 0.841 9 D CB -0.180 40.648 40.800 0.047 0.000 0.953 9 D HN 0.314 nan 8.370 nan 0.000 0.478 10 Y N 1.590 121.930 120.300 0.066 0.000 2.263 10 Y HA -0.018 4.533 4.550 0.001 0.000 0.292 10 Y C 2.287 178.348 175.900 0.270 0.000 1.130 10 Y CA 1.343 59.563 58.100 0.200 0.000 1.179 10 Y CB -0.151 38.346 38.460 0.062 0.000 0.998 10 Y HN -0.076 nan 8.280 nan 0.000 0.532 11 A N 0.136 123.195 122.820 0.400 0.000 1.969 11 A HA -0.181 4.140 4.320 0.002 0.000 0.218 11 A C 2.336 179.988 177.584 0.115 0.000 1.169 11 A CA 1.668 53.871 52.037 0.278 0.000 0.635 11 A CB -0.773 18.334 19.000 0.178 0.000 0.810 11 A HN 0.602 nan 8.150 nan 0.000 0.445 12 M N -1.484 118.156 119.600 0.066 0.000 2.296 12 M HA -0.116 4.365 4.480 0.002 0.000 0.265 12 M C 2.287 178.528 176.300 -0.099 0.000 1.064 12 M CA 1.588 56.881 55.300 -0.012 0.000 1.109 12 M CB -0.058 32.531 32.600 -0.019 0.000 1.396 12 M HN 0.525 nan 8.290 nan 0.000 0.430 13 R N -0.554 119.856 120.500 -0.151 0.000 2.090 13 R HA -0.031 4.310 4.340 0.002 0.000 0.219 13 R C 1.300 177.221 176.300 -0.630 0.000 1.100 13 R CA 1.294 57.113 56.100 -0.469 0.000 0.991 13 R CB 0.059 29.884 30.300 -0.792 0.000 0.893 13 R HN 0.247 nan 8.270 nan 0.000 0.443 14 F N 0.024 119.809 119.950 -0.274 0.000 2.714 14 F HA 0.427 4.954 4.527 0.001 0.000 0.294 14 F C 0.962 176.709 175.800 -0.089 0.000 1.120 14 F CA 0.427 58.301 58.000 -0.210 0.000 1.398 14 F CB 0.240 39.045 39.000 -0.325 0.000 1.120 14 F HN 0.220 nan 8.300 nan 0.000 0.589 15 G N 0.889 109.747 108.800 0.097 0.000 2.721 15 G HA2 -0.189 3.772 3.960 0.002 0.000 0.686 15 G HA3 -0.189 3.772 3.960 0.002 0.000 0.686 15 G C 0.420 175.377 174.900 0.096 0.000 1.236 15 G CA -0.330 44.811 45.100 0.067 0.000 0.786 15 G HN 0.175 nan 8.290 nan 0.000 0.616 16 Q N 0.317 120.149 119.800 0.055 0.000 2.156 16 Q HA -0.246 4.095 4.340 0.002 0.000 0.211 16 Q C 2.776 178.790 176.000 0.022 0.000 0.995 16 Q CA 2.627 58.449 55.803 0.032 0.000 0.877 16 Q CB -0.612 28.119 28.738 -0.012 0.000 0.920 16 Q HN 0.860 nan 8.270 nan 0.000 0.416 17 T N 1.625 116.190 114.554 0.018 0.000 2.580 17 T HA -0.206 4.145 4.350 0.002 0.000 0.265 17 T C 1.804 176.530 174.700 0.044 0.000 1.063 17 T CA 1.597 63.705 62.100 0.014 0.000 1.170 17 T CB -0.262 68.615 68.868 0.015 0.000 0.863 17 T HN 0.278 nan 8.240 nan 0.000 0.418 18 K N 0.489 120.937 120.400 0.081 0.000 2.057 18 K HA -0.121 4.200 4.320 0.002 0.000 0.206 18 K C 2.485 179.153 176.600 0.114 0.000 1.050 18 K CA 1.467 57.811 56.287 0.096 0.000 0.935 18 K CB -0.434 32.148 32.500 0.137 0.000 0.715 18 K HN 0.284 nan 8.250 nan 0.000 0.439 19 T N 0.892 115.554 114.554 0.180 0.000 2.699 19 T HA -0.205 4.146 4.350 0.002 0.000 0.268 19 T C 1.820 176.553 174.700 0.054 0.000 1.036 19 T CA 1.631 63.855 62.100 0.207 0.000 1.147 19 T CB -0.270 68.754 68.868 0.261 0.000 0.862 19 T HN 0.422 nan 8.240 nan 0.000 0.446 20 A N 2.148 124.988 122.820 0.033 0.000 1.897 20 A HA -0.083 4.238 4.320 0.002 0.000 0.215 20 A C 2.201 179.790 177.584 0.008 0.000 1.181 20 A CA 1.738 53.773 52.037 -0.004 0.000 0.620 20 A CB -0.425 18.548 19.000 -0.044 0.000 0.821 20 A HN 0.715 nan 8.150 nan 0.000 0.443 21 K N -0.427 119.985 120.400 0.021 0.000 2.057 21 K HA -0.164 4.157 4.320 0.002 0.000 0.207 21 K C 1.073 177.683 176.600 0.016 0.000 1.049 21 K CA 1.621 57.921 56.287 0.023 0.000 0.931 21 K CB -0.444 32.073 32.500 0.029 0.000 0.714 21 K HN 0.207 nan 8.250 nan 0.000 0.440 22 D N 1.285 121.695 120.400 0.015 0.000 2.144 22 D HA -0.096 4.545 4.640 0.002 0.000 0.199 22 D C 1.822 178.106 176.300 -0.026 0.000 0.984 22 D CA 1.047 55.044 54.000 -0.005 0.000 0.834 22 D CB -0.008 40.788 40.800 -0.006 0.000 0.955 22 D HN 0.248 nan 8.370 nan 0.000 0.465 23 L N -0.479 120.724 121.223 -0.034 0.000 2.591 23 L HA 0.179 4.520 4.340 0.002 0.000 0.228 23 L C 1.012 177.881 176.870 -0.002 0.000 1.133 23 L CA 0.169 54.989 54.840 -0.033 0.000 0.880 23 L CB -0.077 41.949 42.059 -0.055 0.000 1.033 23 L HN 0.066 nan 8.230 nan 0.000 0.450 24 G N 1.521 110.325 108.800 0.007 0.000 2.272 24 G HA2 -0.218 3.743 3.960 0.002 0.000 0.280 24 G HA3 -0.218 3.743 3.960 0.002 0.000 0.280 24 G C -0.006 174.914 174.900 0.032 0.000 1.067 24 G CA 0.434 45.546 45.100 0.021 0.000 0.902 24 G HN 0.304 nan 8.290 nan 0.000 0.500 25 V N -3.400 116.535 119.914 0.035 0.000 3.164 25 V HA 0.898 5.019 4.120 0.002 0.000 0.313 25 V C 0.053 176.205 176.094 0.097 0.000 1.188 25 V CA -1.935 60.402 62.300 0.061 0.000 1.058 25 V CB 1.757 33.607 31.823 0.044 0.000 1.110 25 V HN 0.998 nan 8.190 nan 0.000 0.453 26 Y N 0.990 121.294 120.300 0.007 0.000 2.308 26 Y HA 0.394 4.945 4.550 0.002 0.000 0.329 26 Y C 1.611 177.517 175.900 0.011 0.000 1.111 26 Y CA 0.344 58.449 58.100 0.008 0.000 1.179 26 Y CB 1.842 40.305 38.460 0.006 0.000 1.201 26 Y HN 0.984 nan 8.280 nan 0.000 0.483 27 Q N 2.702 122.054 119.800 -0.748 0.000 2.156 27 Q HA -0.267 4.074 4.340 0.002 0.000 0.211 27 Q C 1.783 177.508 176.000 -0.457 0.000 0.995 27 Q CA 3.116 58.578 55.803 -0.570 0.000 0.877 27 Q CB -0.476 27.943 28.738 -0.532 0.000 0.920 27 Q HN 0.804 nan 8.270 nan 0.000 0.416 28 S N -0.522 114.793 115.700 -0.642 0.000 2.442 28 S HA -0.043 4.428 4.470 0.002 0.000 0.236 28 S C 2.029 176.619 174.600 -0.018 0.000 1.007 28 S CA 0.778 58.894 58.200 -0.141 0.000 0.965 28 S CB -0.581 62.717 63.200 0.163 0.000 0.773 28 S HN 0.598 nan 8.310 nan 0.000 0.504 29 A N 2.122 124.947 122.820 0.009 0.000 1.930 29 A HA 0.074 4.395 4.320 0.002 0.000 0.217 29 A C 2.137 179.725 177.584 0.007 0.000 1.175 29 A CA 1.358 53.418 52.037 0.039 0.000 0.627 29 A CB -0.608 18.429 19.000 0.061 0.000 0.815 29 A HN 0.513 nan 8.150 nan 0.000 0.443 30 I N 0.760 121.317 120.570 -0.023 0.000 2.142 30 I HA -0.208 3.963 4.170 0.002 0.000 0.240 30 I C 2.188 178.307 176.117 0.003 0.000 1.078 30 I CA 1.201 62.492 61.300 -0.014 0.000 1.343 30 I CB -1.776 36.211 38.000 -0.022 0.000 1.046 30 I HN 0.331 nan 8.210 nan 0.000 0.405 31 N N 1.202 119.898 118.700 -0.007 0.000 2.120 31 N HA -0.178 4.563 4.740 0.002 0.000 0.188 31 N C 1.784 177.326 175.510 0.054 0.000 1.024 31 N CA 1.215 54.276 53.050 0.018 0.000 0.852 31 N CB -0.015 38.468 38.487 -0.006 0.000 1.003 31 N HN 0.445 nan 8.380 nan 0.000 0.424 32 K N 0.886 121.306 120.400 0.033 0.000 2.009 32 K HA -0.066 4.255 4.320 0.002 0.000 0.210 32 K C 2.142 178.800 176.600 0.097 0.000 1.049 32 K CA 1.284 57.600 56.287 0.048 0.000 0.929 32 K CB -0.247 32.266 32.500 0.022 0.000 0.714 32 K HN 0.110 nan 8.250 nan 0.000 0.440 33 A N 1.724 124.579 122.820 0.058 0.000 1.917 33 A HA -0.195 4.126 4.320 0.002 0.000 0.219 33 A C 2.190 179.801 177.584 0.045 0.000 1.182 33 A CA 1.508 53.572 52.037 0.046 0.000 0.633 33 A CB -0.670 18.341 19.000 0.019 0.000 0.819 33 A HN 0.212 nan 8.150 nan 0.000 0.448 34 I N -1.697 118.899 120.570 0.044 0.000 2.202 34 I HA -0.253 3.918 4.170 0.002 0.000 0.242 34 I C 2.501 178.644 176.117 0.044 0.000 1.091 34 I CA 1.820 63.136 61.300 0.027 0.000 1.368 34 I CB -0.422 37.594 38.000 0.028 0.000 1.058 34 I HN 0.647 nan 8.210 nan 0.000 0.410 35 H N 1.126 120.192 119.070 -0.007 0.000 2.352 35 H HA -0.171 4.386 4.556 0.002 0.000 0.299 35 H C 2.052 177.379 175.328 -0.001 0.000 1.097 35 H CA 1.878 57.924 56.048 -0.003 0.000 1.311 35 H CB 0.038 29.801 29.762 0.001 0.000 1.377 35 H HN 0.321 nan 8.280 nan 0.000 0.504 36 A N -0.190 122.710 122.820 0.134 0.000 2.168 36 A HA 0.162 4.483 4.320 0.002 0.000 0.215 36 A C 2.009 179.583 177.584 -0.017 0.000 1.152 36 A CA 0.968 53.053 52.037 0.080 0.000 0.716 36 A CB -0.966 18.097 19.000 0.105 0.000 0.794 36 A HN 0.901 nan 8.150 nan 0.000 0.465 37 G N -0.477 108.301 108.800 -0.036 0.000 2.221 37 G HA2 -0.287 3.674 3.960 0.002 0.000 0.265 37 G HA3 -0.287 3.674 3.960 0.002 0.000 0.265 37 G C 0.139 175.029 174.900 -0.017 0.000 1.041 37 G CA 0.357 45.432 45.100 -0.042 0.000 0.807 37 G HN 0.726 nan 8.290 nan 0.000 0.502 38 R N -0.143 120.354 120.500 -0.004 0.000 2.539 38 R HA 0.402 4.743 4.340 0.002 0.000 0.275 38 R C 0.346 176.642 176.300 -0.006 0.000 1.077 38 R CA -0.340 55.765 56.100 0.009 0.000 1.097 38 R CB 0.574 30.887 30.300 0.021 0.000 1.018 38 R HN 0.044 nan 8.270 nan 0.000 0.483 39 K N 3.817 124.239 120.400 0.037 0.000 2.127 39 K HA 0.234 4.555 4.320 0.002 0.000 0.261 39 K C -0.139 176.524 176.600 0.105 0.000 1.129 39 K CA 0.304 56.632 56.287 0.068 0.000 0.993 39 K CB -0.069 32.571 32.500 0.234 0.000 1.410 39 K HN 0.482 nan 8.250 nan 0.000 0.380 40 I N 2.720 123.243 120.570 -0.078 0.000 2.493 40 I HA 0.439 4.610 4.170 0.002 0.000 0.298 40 I C -0.480 175.509 176.117 -0.214 0.000 0.998 40 I CA -1.004 60.290 61.300 -0.010 0.000 1.137 40 I CB 1.054 39.017 38.000 -0.061 0.000 1.310 40 I HN 0.173 nan 8.210 nan 0.000 0.445 41 F N 4.875 124.795 119.950 -0.049 0.000 2.563 41 F HA 0.559 5.086 4.527 0.001 0.000 0.316 41 F C -0.236 175.473 175.800 -0.153 0.000 1.076 41 F CA -0.735 57.216 58.000 -0.081 0.000 0.921 41 F CB 1.736 40.696 39.000 -0.068 0.000 1.209 41 F HN 0.048 nan 8.300 nan 0.000 0.462 42 L N 1.998 123.183 121.223 -0.063 0.000 2.317 42 L HA 0.620 4.961 4.340 0.002 0.000 0.281 42 L C -0.319 176.398 176.870 -0.255 0.000 1.024 42 L CA -0.580 54.117 54.840 -0.237 0.000 0.810 42 L CB 1.780 43.582 42.059 -0.429 0.000 1.240 42 L HN 0.547 nan 8.230 nan 0.000 0.427 43 T N 3.811 118.055 114.554 -0.517 0.000 2.859 43 T HA 0.601 4.952 4.350 0.002 0.000 0.281 43 T C -0.041 174.435 174.700 -0.374 0.000 1.005 43 T CA -0.340 61.446 62.100 -0.523 0.000 1.025 43 T CB 1.606 69.857 68.868 -1.028 0.000 0.977 43 T HN 0.288 nan 8.240 nan 0.000 0.458 44 I N 3.477 123.943 120.570 -0.174 0.000 2.410 44 I HA 0.323 4.494 4.170 0.002 0.000 0.286 44 I C 0.065 176.165 176.117 -0.027 0.000 1.009 44 I CA -1.005 60.247 61.300 -0.080 0.000 1.111 44 I CB 1.273 39.257 38.000 -0.026 0.000 1.262 44 I HN 0.512 nan 8.210 nan 0.000 0.443 45 N N 3.584 122.290 118.700 0.011 0.000 2.415 45 N HA 0.122 4.863 4.740 0.002 0.000 0.248 45 N C 1.218 176.746 175.510 0.029 0.000 1.271 45 N CA 0.018 53.093 53.050 0.041 0.000 0.913 45 N CB 1.317 39.852 38.487 0.079 0.000 1.129 45 N HN 0.756 nan 8.380 nan 0.000 0.444 46 A N 0.968 123.808 122.820 0.032 0.000 1.948 46 A HA -0.229 4.092 4.320 0.002 0.000 0.220 46 A C 1.641 179.240 177.584 0.025 0.000 1.177 46 A CA 2.032 54.084 52.037 0.026 0.000 0.636 46 A CB -0.457 18.559 19.000 0.026 0.000 0.815 46 A HN 0.846 nan 8.150 nan 0.000 0.449 47 D N -1.906 118.510 120.400 0.027 0.000 2.312 47 D HA 0.153 4.794 4.640 0.002 0.000 0.211 47 D C 1.281 177.594 176.300 0.022 0.000 0.964 47 D CA 1.751 55.766 54.000 0.024 0.000 0.877 47 D CB -0.299 40.516 40.800 0.024 0.000 0.924 47 D HN 0.817 nan 8.370 nan 0.000 0.515 48 G N 0.025 108.838 108.800 0.022 0.000 2.380 48 G HA2 -0.226 3.735 3.960 0.002 0.000 0.197 48 G HA3 -0.226 3.735 3.960 0.002 0.000 0.197 48 G C 0.366 175.274 174.900 0.013 0.000 1.001 48 G CA 0.340 45.450 45.100 0.016 0.000 0.668 48 G HN 0.772 nan 8.290 nan 0.000 0.483 49 S N -0.059 115.656 115.700 0.025 0.000 2.566 49 S HA 0.563 5.034 4.470 0.002 0.000 0.280 49 S C 0.157 174.772 174.600 0.025 0.000 1.343 49 S CA 0.319 58.539 58.200 0.034 0.000 1.036 49 S CB 2.084 65.319 63.200 0.058 0.000 0.866 49 S HN 1.172 nan 8.310 nan 0.000 0.526 50 V N 3.386 123.308 119.914 0.014 0.000 2.680 50 V HA 0.706 4.827 4.120 0.002 0.000 0.309 50 V C -0.785 175.330 176.094 0.036 0.000 1.052 50 V CA -0.804 61.467 62.300 -0.048 0.000 0.908 50 V CB 1.256 33.011 31.823 -0.112 0.000 1.001 50 V HN 1.015 nan 8.190 nan 0.000 0.431 51 Y N 1.983 122.236 120.300 -0.079 0.000 2.615 51 Y HA 0.954 5.505 4.550 0.001 0.000 0.341 51 Y C -0.574 175.284 175.900 -0.070 0.000 1.089 51 Y CA -1.218 56.844 58.100 -0.063 0.000 1.049 51 Y CB 1.698 40.136 38.460 -0.036 0.000 1.296 51 Y HN 0.795 nan 8.280 nan 0.000 0.470 52 A N 1.570 124.489 122.820 0.164 0.000 2.435 52 A HA 0.852 5.173 4.320 0.002 0.000 0.304 52 A C -1.388 176.297 177.584 0.170 0.000 1.064 52 A CA -0.803 51.273 52.037 0.065 0.000 0.727 52 A CB 1.851 20.836 19.000 -0.026 0.000 1.284 52 A HN 0.834 nan 8.150 nan 0.000 0.415 53 E N 0.114 120.397 120.200 0.139 0.000 2.390 53 E HA 0.392 4.743 4.350 0.002 0.000 0.277 53 E C -1.332 175.359 176.600 0.152 0.000 0.939 53 E CA -0.644 55.847 56.400 0.151 0.000 0.769 53 E CB 2.575 32.387 29.700 0.186 0.000 1.251 53 E HN 0.737 nan 8.360 nan 0.000 0.450 54 E N 1.297 121.571 120.200 0.122 0.000 2.202 54 E HA 0.524 4.875 4.350 0.002 0.000 0.272 54 E C -1.459 175.218 176.600 0.128 0.000 0.951 54 E CA -0.701 55.778 56.400 0.131 0.000 0.813 54 E CB 1.535 31.286 29.700 0.086 0.000 1.151 54 E HN 0.151 nan 8.360 nan 0.000 0.398 55 V N 3.314 123.322 119.914 0.157 0.000 2.656 55 V HA 0.469 4.590 4.120 0.002 0.000 0.307 55 V C -0.728 175.426 176.094 0.098 0.000 1.051 55 V CA -0.836 61.527 62.300 0.105 0.000 0.893 55 V CB 1.968 33.831 31.823 0.068 0.000 0.999 55 V HN 0.671 nan 8.190 nan 0.000 0.426 56 K N 3.483 123.928 120.400 0.076 0.000 2.375 56 K HA 0.773 5.094 4.320 0.002 0.000 0.249 56 K C -2.682 173.973 176.600 0.091 0.000 0.942 56 K CA -1.515 54.821 56.287 0.082 0.000 0.806 56 K CB 1.842 34.394 32.500 0.087 0.000 1.227 56 K HN 0.485 nan 8.250 nan 0.000 0.430 57 P HA 0.241 nan 4.420 nan 0.000 0.274 57 P C -1.407 175.990 177.300 0.162 0.000 1.231 57 P CA -0.292 62.864 63.100 0.094 0.000 0.790 57 P CB 0.331 32.061 31.700 0.051 0.000 0.951 58 F N 2.511 122.461 119.950 -0.000 0.000 2.562 58 F HA 0.473 5.001 4.527 0.002 0.000 0.319 58 F C -2.292 173.507 175.800 -0.001 0.000 1.154 58 F CA -1.925 56.075 58.000 0.000 0.000 0.931 58 F CB 1.101 40.100 39.000 -0.001 0.000 1.198 58 F HN 0.272 nan 8.300 nan 0.000 0.444 59 P HA 0.460 nan 4.420 nan 0.000 0.279 59 P C -0.424 176.727 177.300 -0.247 0.000 1.276 59 P CA -0.459 62.164 63.100 -0.796 0.000 0.801 59 P CB 0.996 32.224 31.700 -0.787 0.000 1.127 60 S N 0.000 115.613 115.700 -0.146 0.000 2.498 60 S HA 0.000 4.471 4.470 0.002 0.000 0.327 60 S CA 0.000 58.169 58.200 -0.052 0.000 1.107 60 S CB 0.000 63.191 63.200 -0.014 0.000 0.593 60 S HN 0.000 nan 8.310 nan 0.000 0.517