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 1kdf_1_A DATA FIRST_RESID 1 DATA SEQUENCE NQASVVANQL IPINTALTLV MMRSEVVTPV GIPAEDIPRL VSMQVNRAVP DATA SEQUENCE LGTTLMPDMV KGYAA 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.513 175.510 0.004 0.000 1.280 1 N CA 0.000 53.052 53.050 0.004 0.000 0.885 1 N CB 0.000 38.489 38.487 0.003 0.000 1.341 2 Q N 1.388 121.191 119.800 0.005 0.000 2.278 2 Q HA 0.676 4.987 4.340 -0.049 0.000 0.257 2 Q C -0.611 175.392 176.000 0.006 0.000 0.928 2 Q CA -0.549 55.258 55.803 0.007 0.000 0.932 2 Q CB 1.173 29.917 28.738 0.009 0.000 1.221 2 Q HN 0.662 nan 8.270 nan 0.000 0.434 3 A N 3.133 125.956 122.820 0.005 0.000 2.327 3 A HA 0.575 4.866 4.320 -0.049 0.000 0.283 3 A C -0.456 177.129 177.584 0.002 0.000 1.127 3 A CA -0.337 51.701 52.037 0.002 0.000 0.810 3 A CB 0.973 19.973 19.000 -0.000 0.000 1.066 3 A HN 0.796 nan 8.150 nan 0.000 0.492 4 S N -0.119 115.581 115.700 -0.001 0.000 2.786 4 S HA 0.556 4.997 4.470 -0.049 0.000 0.307 4 S C -0.342 174.250 174.600 -0.013 0.000 1.121 4 S CA -0.620 57.578 58.200 -0.003 0.000 0.975 4 S CB 1.459 64.659 63.200 0.001 0.000 1.220 4 S HN 0.568 nan 8.310 nan 0.000 0.550 5 V N 2.456 122.357 119.914 -0.022 0.000 2.304 5 V HA 0.288 4.378 4.120 -0.049 0.000 0.262 5 V C -0.331 175.745 176.094 -0.030 0.000 1.061 5 V CA -0.420 61.859 62.300 -0.035 0.000 0.872 5 V CB 0.101 31.885 31.823 -0.064 0.000 1.077 5 V HN 0.568 nan 8.190 nan 0.000 0.480 6 V N 3.508 123.409 119.914 -0.022 0.000 2.686 6 V HA 0.585 4.676 4.120 -0.049 0.000 0.295 6 V C 0.905 176.987 176.094 -0.020 0.000 1.057 6 V CA -0.603 61.686 62.300 -0.018 0.000 1.012 6 V CB 1.695 33.511 31.823 -0.012 0.000 1.006 6 V HN 0.873 nan 8.190 nan 0.000 0.477 7 A N 2.563 125.372 122.820 -0.018 0.000 2.491 7 A HA 0.179 4.470 4.320 -0.049 0.000 0.261 7 A C 0.947 178.522 177.584 -0.015 0.000 1.101 7 A CA 0.008 52.034 52.037 -0.018 0.000 0.772 7 A CB -0.551 18.440 19.000 -0.015 0.000 1.043 7 A HN 0.900 nan 8.150 nan 0.000 0.501 8 N N 1.008 119.699 118.700 -0.016 0.000 2.373 8 N HA 0.044 4.755 4.740 -0.049 0.000 0.181 8 N C 0.452 175.956 175.510 -0.011 0.000 1.082 8 N CA 0.825 53.867 53.050 -0.013 0.000 0.885 8 N CB 0.150 38.629 38.487 -0.014 0.000 0.977 8 N HN 0.818 nan 8.380 nan 0.000 0.462 9 Q N -0.804 118.989 119.800 -0.011 0.000 2.626 9 Q HA 0.272 4.582 4.340 -0.049 0.000 0.300 9 Q C -1.737 174.258 176.000 -0.009 0.000 0.988 9 Q CA -0.933 54.864 55.803 -0.010 0.000 0.761 9 Q CB 1.310 30.042 28.738 -0.010 0.000 1.494 9 Q HN 0.059 nan 8.270 nan 0.000 0.439 10 L N 2.647 123.865 121.223 -0.007 0.000 2.536 10 L HA 0.278 4.589 4.340 -0.049 0.000 0.282 10 L C -1.018 175.848 176.870 -0.007 0.000 1.147 10 L CA 0.808 55.644 54.840 -0.007 0.000 0.936 10 L CB -0.334 41.722 42.059 -0.005 0.000 1.279 10 L HN 0.367 nan 8.230 nan 0.000 0.461 11 I N 8.398 128.963 120.570 -0.008 0.000 2.301 11 I HA 0.295 4.436 4.170 -0.049 0.000 0.292 11 I C -1.817 174.296 176.117 -0.006 0.000 1.046 11 I CA -1.680 59.614 61.300 -0.009 0.000 1.282 11 I CB 0.568 38.561 38.000 -0.012 0.000 1.409 11 I HN 0.500 nan 8.210 nan 0.000 0.484 12 P HA 0.243 nan 4.420 nan 0.000 0.278 12 P C -0.202 177.096 177.300 -0.003 0.000 1.266 12 P CA -0.512 62.586 63.100 -0.003 0.000 0.807 12 P CB 1.408 33.107 31.700 -0.003 0.000 1.094 13 I N 0.687 121.256 120.570 -0.001 0.000 2.823 13 I HA 0.043 4.184 4.170 -0.049 0.000 0.290 13 I C 0.521 176.638 176.117 0.000 0.000 1.091 13 I CA 0.091 61.391 61.300 -0.000 0.000 1.365 13 I CB -0.138 37.863 38.000 0.001 0.000 1.427 13 I HN 0.421 nan 8.210 nan 0.000 0.583 14 N N 3.088 121.789 118.700 0.001 0.000 2.747 14 N HA -0.150 4.561 4.740 -0.049 0.000 0.249 14 N C -0.941 174.569 175.510 0.001 0.000 1.107 14 N CA 1.156 54.207 53.050 0.002 0.000 0.707 14 N CB -1.277 37.211 38.487 0.002 0.000 1.054 14 N HN 0.685 nan 8.380 nan 0.000 0.555 15 T N -0.661 113.893 114.554 -0.001 0.000 2.906 15 T HA 0.739 5.060 4.350 -0.049 0.000 0.295 15 T C 0.057 174.755 174.700 -0.004 0.000 1.061 15 T CA -0.227 61.872 62.100 -0.002 0.000 1.000 15 T CB 2.447 71.313 68.868 -0.004 0.000 1.103 15 T HN 0.293 nan 8.240 nan 0.000 0.486 16 A N 1.897 124.714 122.820 -0.005 0.000 2.302 16 A HA 0.780 5.071 4.320 -0.049 0.000 0.285 16 A C -0.058 177.519 177.584 -0.012 0.000 1.105 16 A CA -0.605 51.427 52.037 -0.007 0.000 0.816 16 A CB 0.076 19.073 19.000 -0.005 0.000 1.067 16 A HN 0.803 nan 8.150 nan 0.000 0.489 17 L N 0.787 121.999 121.223 -0.018 0.000 2.468 17 L HA 0.601 4.912 4.340 -0.049 0.000 0.254 17 L C 0.896 177.752 176.870 -0.024 0.000 1.171 17 L CA -0.149 54.676 54.840 -0.025 0.000 0.809 17 L CB 1.261 43.297 42.059 -0.039 0.000 1.155 17 L HN 0.964 nan 8.230 nan 0.000 0.473 18 T N -2.914 111.625 114.554 -0.025 0.000 2.816 18 T HA 0.362 4.683 4.350 -0.049 0.000 0.299 18 T C 0.438 175.124 174.700 -0.024 0.000 1.230 18 T CA -0.834 61.253 62.100 -0.022 0.000 1.007 18 T CB 1.051 69.909 68.868 -0.016 0.000 1.289 18 T HN 0.229 nan 8.240 nan 0.000 0.508 19 L N 0.955 122.165 121.223 -0.021 0.000 2.131 19 L HA -0.012 4.299 4.340 -0.049 0.000 0.210 19 L C 2.808 179.667 176.870 -0.018 0.000 1.092 19 L CA 1.286 56.113 54.840 -0.021 0.000 0.759 19 L CB -0.698 41.351 42.059 -0.016 0.000 0.903 19 L HN 0.706 nan 8.230 nan 0.000 0.435 20 V N -1.305 118.600 119.914 -0.015 0.000 2.667 20 V HA -0.189 3.901 4.120 -0.049 0.000 0.252 20 V C 1.776 177.861 176.094 -0.015 0.000 1.065 20 V CA 1.263 63.555 62.300 -0.013 0.000 1.083 20 V CB -0.534 31.283 31.823 -0.011 0.000 0.692 20 V HN 0.423 nan 8.190 nan 0.000 0.468 21 M N -0.239 119.350 119.600 -0.018 0.000 2.723 21 M HA 0.382 4.833 4.480 -0.049 0.000 0.270 21 M C -0.321 175.964 176.300 -0.025 0.000 1.282 21 M CA 0.651 55.940 55.300 -0.019 0.000 0.995 21 M CB 0.030 32.618 32.600 -0.019 0.000 1.430 21 M HN 0.249 nan 8.290 nan 0.000 0.477 22 M N 0.856 120.440 119.600 -0.025 0.000 2.421 22 M HA 0.538 4.989 4.480 -0.049 0.000 0.287 22 M C -0.966 175.319 176.300 -0.025 0.000 1.183 22 M CA -0.573 54.708 55.300 -0.031 0.000 0.916 22 M CB 3.447 36.023 32.600 -0.041 0.000 1.701 22 M HN 0.252 nan 8.290 nan 0.000 0.470 23 R N -0.047 120.438 120.500 -0.024 0.000 2.692 23 R HA 0.664 4.975 4.340 -0.049 0.000 0.269 23 R C -1.609 174.680 176.300 -0.018 0.000 1.030 23 R CA -0.956 55.133 56.100 -0.019 0.000 0.882 23 R CB 1.296 31.587 30.300 -0.014 0.000 1.250 23 R HN 0.479 nan 8.270 nan 0.000 0.465 24 S N 0.599 116.291 115.700 -0.014 0.000 2.411 24 S HA 0.297 4.738 4.470 -0.049 0.000 0.294 24 S C -0.838 173.757 174.600 -0.008 0.000 1.115 24 S CA -0.500 57.693 58.200 -0.012 0.000 1.071 24 S CB 0.573 63.768 63.200 -0.009 0.000 0.967 24 S HN 0.523 nan 8.310 nan 0.000 0.488 25 E N 2.326 122.521 120.200 -0.008 0.000 2.390 25 E HA 0.409 4.730 4.350 -0.049 0.000 0.277 25 E C -1.408 175.189 176.600 -0.004 0.000 0.939 25 E CA -0.734 55.662 56.400 -0.006 0.000 0.769 25 E CB 1.463 31.159 29.700 -0.006 0.000 1.251 25 E HN 0.340 nan 8.360 nan 0.000 0.450 26 V N 3.360 123.272 119.914 -0.002 0.000 2.555 26 V HA 0.388 4.479 4.120 -0.049 0.000 0.286 26 V C 0.285 176.379 176.094 -0.001 0.000 1.044 26 V CA -0.007 62.293 62.300 -0.001 0.000 1.026 26 V CB 0.466 32.289 31.823 0.000 0.000 0.981 26 V HN 0.508 nan 8.190 nan 0.000 0.480 27 V N 1.661 121.575 119.914 0.000 0.000 3.230 27 V HA 0.860 4.951 4.120 -0.049 0.000 0.302 27 V C -0.657 175.439 176.094 0.002 0.000 1.421 27 V CA -0.572 61.729 62.300 0.001 0.000 1.065 27 V CB 2.001 33.824 31.823 -0.001 0.000 1.097 27 V HN 0.767 nan 8.190 nan 0.000 0.460 28 T N 1.551 116.106 114.554 0.003 0.000 2.893 28 T HA 0.811 5.131 4.350 -0.049 0.000 0.293 28 T C -2.797 171.905 174.700 0.005 0.000 1.027 28 T CA -1.042 61.060 62.100 0.004 0.000 0.988 28 T CB 1.797 70.668 68.868 0.004 0.000 1.043 28 T HN 1.054 nan 8.240 nan 0.000 0.461 29 P HA 0.393 nan 4.420 nan 0.000 0.278 29 P C -0.666 176.640 177.300 0.010 0.000 1.266 29 P CA -0.533 62.572 63.100 0.008 0.000 0.807 29 P CB 0.352 32.057 31.700 0.009 0.000 1.094 30 V N 1.164 121.085 119.914 0.011 0.000 2.416 30 V HA 0.239 4.330 4.120 -0.049 0.000 0.267 30 V C 1.387 177.492 176.094 0.019 0.000 1.007 30 V CA 1.023 63.331 62.300 0.014 0.000 1.102 30 V CB -0.532 31.299 31.823 0.013 0.000 1.035 30 V HN 0.887 nan 8.190 nan 0.000 0.473 31 G N 4.788 113.601 108.800 0.021 0.000 3.227 31 G HA2 0.515 4.446 3.960 -0.049 0.000 0.171 31 G HA3 0.515 4.446 3.960 -0.049 0.000 0.171 31 G C 0.071 174.998 174.900 0.045 0.000 1.463 31 G CA -0.974 44.145 45.100 0.032 0.000 1.016 31 G HN 0.536 nan 8.290 nan 0.000 0.594 32 I N 3.276 123.876 120.570 0.050 0.000 2.588 32 I HA 0.191 4.332 4.170 -0.049 0.000 0.283 32 I C -1.708 174.427 176.117 0.030 0.000 1.119 32 I CA -1.402 59.937 61.300 0.066 0.000 1.419 32 I CB 1.434 39.450 38.000 0.026 0.000 1.394 32 I HN 0.227 nan 8.210 nan 0.000 0.562 33 P HA 0.140 nan 4.420 nan 0.000 0.279 33 P C -0.344 176.957 177.300 0.002 0.000 1.276 33 P CA -0.529 62.585 63.100 0.022 0.000 0.801 33 P CB 0.806 32.527 31.700 0.035 0.000 1.127 34 A N -0.209 122.611 122.820 -0.001 0.000 2.370 34 A HA 0.055 4.346 4.320 -0.049 0.000 0.238 34 A C 1.529 179.110 177.584 -0.005 0.000 1.289 34 A CA 0.286 52.317 52.037 -0.011 0.000 0.885 34 A CB -0.960 18.035 19.000 -0.009 0.000 0.961 34 A HN 0.525 nan 8.150 nan 0.000 0.499 35 E N -0.078 120.127 120.200 0.007 0.000 2.276 35 E HA -0.044 4.277 4.350 -0.049 0.000 0.193 35 E C -0.029 176.581 176.600 0.017 0.000 0.983 35 E CA 0.381 56.790 56.400 0.015 0.000 0.861 35 E CB 0.155 29.870 29.700 0.026 0.000 0.817 35 E HN 0.477 nan 8.360 nan 0.000 0.485 36 D N 0.635 121.044 120.400 0.014 0.000 2.491 36 D HA 0.119 4.729 4.640 -0.049 0.000 0.228 36 D C 1.348 177.613 176.300 -0.059 0.000 1.183 36 D CA 0.032 54.038 54.000 0.009 0.000 0.827 36 D CB 0.349 41.190 40.800 0.069 0.000 0.989 36 D HN 0.190 nan 8.370 nan 0.000 0.494 37 I N 1.786 122.327 120.570 -0.047 0.000 2.163 37 I HA -0.189 3.951 4.170 -0.049 0.000 0.243 37 I C -0.407 175.678 176.117 -0.053 0.000 1.085 37 I CA 1.253 62.516 61.300 -0.060 0.000 1.347 37 I CB -1.258 36.719 38.000 -0.038 0.000 1.044 37 I HN 0.030 nan 8.210 nan 0.000 0.408 38 P HA -0.063 nan 4.420 nan 0.000 0.231 38 P C 1.375 178.666 177.300 -0.015 0.000 1.168 38 P CA 1.189 64.278 63.100 -0.019 0.000 0.779 38 P CB -0.092 31.604 31.700 -0.007 0.000 0.844 39 R N -0.652 119.840 120.500 -0.013 0.000 2.161 39 R HA 0.119 4.430 4.340 -0.049 0.000 0.213 39 R C 1.078 177.364 176.300 -0.024 0.000 1.055 39 R CA 0.556 56.665 56.100 0.015 0.000 0.996 39 R CB -0.377 29.970 30.300 0.077 0.000 0.901 39 R HN 0.191 nan 8.270 nan 0.000 0.456 40 L N 1.167 122.321 121.223 -0.115 0.000 2.928 40 L HA 0.148 4.459 4.340 -0.049 0.000 0.236 40 L C -0.511 176.300 176.870 -0.097 0.000 1.290 40 L CA 0.003 54.736 54.840 -0.178 0.000 1.099 40 L CB 0.986 42.840 42.059 -0.342 0.000 1.437 40 L HN -0.182 nan 8.230 nan 0.000 0.493 41 V N -0.859 119.024 119.914 -0.051 0.000 2.546 41 V HA 0.238 4.329 4.120 -0.049 0.000 0.284 41 V C 1.063 177.145 176.094 -0.021 0.000 1.050 41 V CA -0.430 61.849 62.300 -0.034 0.000 0.981 41 V CB 1.281 33.091 31.823 -0.021 0.000 0.990 41 V HN 0.511 nan 8.190 nan 0.000 0.474 42 S N 3.511 119.199 115.700 -0.020 0.000 3.698 42 S HA -0.135 4.306 4.470 -0.049 0.000 0.338 42 S C -0.027 174.568 174.600 -0.008 0.000 1.089 42 S CA 0.462 58.655 58.200 -0.011 0.000 0.991 42 S CB -0.879 62.318 63.200 -0.005 0.000 0.909 42 S HN 0.602 nan 8.310 nan 0.000 0.485 43 M N 1.521 121.111 119.600 -0.016 0.000 2.157 43 M HA 0.299 4.750 4.480 -0.049 0.000 0.354 43 M C 0.628 176.924 176.300 -0.006 0.000 1.170 43 M CA 0.143 55.438 55.300 -0.008 0.000 1.060 43 M CB 1.076 33.660 32.600 -0.026 0.000 1.615 43 M HN 0.274 nan 8.290 nan 0.000 0.460 44 Q N 2.263 122.066 119.800 0.005 0.000 2.286 44 Q HA 0.423 4.734 4.340 -0.049 0.000 0.257 44 Q C -0.090 175.915 176.000 0.008 0.000 0.941 44 Q CA -0.451 55.355 55.803 0.005 0.000 0.912 44 Q CB 1.352 30.095 28.738 0.008 0.000 1.192 44 Q HN 0.610 nan 8.270 nan 0.000 0.410 45 V N 0.238 120.154 119.914 0.004 0.000 2.863 45 V HA 0.208 4.299 4.120 -0.049 0.000 0.307 45 V C 0.946 177.046 176.094 0.009 0.000 1.061 45 V CA -0.684 61.620 62.300 0.006 0.000 1.024 45 V CB 1.395 33.218 31.823 0.000 0.000 1.049 45 V HN 0.905 nan 8.190 nan 0.000 0.471 46 N N 2.139 120.846 118.700 0.012 0.000 2.300 46 N HA -0.055 4.656 4.740 -0.049 0.000 0.179 46 N C 0.614 176.128 175.510 0.008 0.000 1.016 46 N CA 0.825 53.882 53.050 0.011 0.000 0.876 46 N CB -0.057 38.438 38.487 0.014 0.000 0.979 46 N HN 0.935 nan 8.380 nan 0.000 0.432 47 R N -1.233 119.271 120.500 0.006 0.000 2.987 47 R HA 0.770 5.081 4.340 -0.049 0.000 0.248 47 R C -1.178 175.123 176.300 0.002 0.000 1.264 47 R CA -0.912 55.190 56.100 0.004 0.000 1.026 47 R CB 0.741 31.043 30.300 0.005 0.000 1.286 47 R HN -0.058 nan 8.270 nan 0.000 0.483 48 A N 0.985 123.806 122.820 0.001 0.000 2.362 48 A HA 0.479 4.770 4.320 -0.049 0.000 0.276 48 A C -0.424 177.159 177.584 -0.001 0.000 1.153 48 A CA -0.598 51.438 52.037 -0.001 0.000 0.813 48 A CB 0.585 19.585 19.000 -0.001 0.000 1.081 48 A HN 0.358 nan 8.150 nan 0.000 0.507 49 V N 6.568 126.480 119.914 -0.004 0.000 2.326 49 V HA 0.355 4.446 4.120 -0.049 0.000 0.281 49 V C -2.022 174.068 176.094 -0.006 0.000 1.015 49 V CA -1.270 61.027 62.300 -0.005 0.000 0.823 49 V CB 1.195 33.014 31.823 -0.007 0.000 1.009 49 V HN 0.868 nan 8.190 nan 0.000 0.436 50 P HA 0.353 nan 4.420 nan 0.000 0.293 50 P C -0.417 176.879 177.300 -0.006 0.000 1.304 50 P CA -0.670 62.427 63.100 -0.005 0.000 0.767 50 P CB 0.887 32.585 31.700 -0.004 0.000 1.247 51 L N -0.719 120.500 121.223 -0.006 0.000 2.467 51 L HA 0.346 4.657 4.340 -0.049 0.000 0.270 51 L C 1.587 178.453 176.870 -0.006 0.000 1.205 51 L CA 1.398 56.234 54.840 -0.007 0.000 0.828 51 L CB -1.246 40.809 42.059 -0.006 0.000 1.101 51 L HN 0.791 nan 8.230 nan 0.000 0.479 52 G N 1.431 110.227 108.800 -0.007 0.000 2.351 52 G HA2 -0.201 3.730 3.960 -0.049 0.000 0.297 52 G HA3 -0.201 3.730 3.960 -0.049 0.000 0.297 52 G C -0.014 174.883 174.900 -0.005 0.000 1.054 52 G CA 0.198 45.295 45.100 -0.006 0.000 1.123 52 G HN 0.673 nan 8.290 nan 0.000 0.512 53 T N 0.457 115.007 114.554 -0.006 0.000 3.011 53 T HA 0.507 4.827 4.350 -0.049 0.000 0.303 53 T C 0.236 174.932 174.700 -0.007 0.000 0.997 53 T CA -0.165 61.931 62.100 -0.005 0.000 1.007 53 T CB 1.537 70.402 68.868 -0.005 0.000 1.017 53 T HN 0.411 nan 8.240 nan 0.000 0.443 54 T N 3.514 118.066 114.554 -0.004 0.000 2.867 54 T HA 0.177 4.498 4.350 -0.049 0.000 0.297 54 T C 0.269 174.967 174.700 -0.004 0.000 0.989 54 T CA -0.382 61.716 62.100 -0.003 0.000 1.159 54 T CB 0.091 68.960 68.868 0.002 0.000 0.928 54 T HN 0.335 nan 8.240 nan 0.000 0.538 55 L N 5.140 126.356 121.223 -0.012 0.000 2.283 55 L HA 0.381 4.692 4.340 -0.049 0.000 0.287 55 L C 0.016 176.885 176.870 -0.001 0.000 1.073 55 L CA 0.203 55.033 54.840 -0.018 0.000 0.822 55 L CB 0.099 42.130 42.059 -0.047 0.000 1.186 55 L HN 0.640 nan 8.230 nan 0.000 0.436 56 M N 6.836 126.448 119.600 0.019 0.000 2.444 56 M HA 0.379 4.830 4.480 -0.049 0.000 0.319 56 M C -1.393 174.962 176.300 0.092 0.000 1.183 56 M CA -1.642 53.688 55.300 0.050 0.000 1.032 56 M CB 1.310 33.934 32.600 0.041 0.000 1.569 56 M HN 0.356 nan 8.290 nan 0.000 0.468 57 P HA -0.056 nan 4.420 nan 0.000 0.226 57 P C 0.213 177.607 177.300 0.157 0.000 1.161 57 P CA 1.156 64.430 63.100 0.289 0.000 0.804 57 P CB -0.238 31.634 31.700 0.286 0.000 0.829 58 D N -0.511 119.941 120.400 0.087 0.000 2.178 58 D HA -0.138 4.473 4.640 -0.049 0.000 0.202 58 D C 1.979 178.309 176.300 0.050 0.000 0.974 58 D CA 1.084 55.115 54.000 0.052 0.000 0.841 58 D CB -0.877 39.943 40.800 0.033 0.000 0.953 58 D HN 0.071 nan 8.370 nan 0.000 0.478 59 M N 0.506 120.137 119.600 0.051 0.000 2.288 59 M HA 0.040 4.491 4.480 -0.049 0.000 0.266 59 M C 0.165 176.491 176.300 0.044 0.000 1.072 59 M CA 0.384 55.707 55.300 0.038 0.000 1.132 59 M CB 0.464 33.080 32.600 0.027 0.000 1.386 59 M HN -0.088 nan 8.290 nan 0.000 0.432 60 V N 3.008 122.964 119.914 0.068 0.000 2.397 60 V HA 0.045 4.136 4.120 -0.049 0.000 0.262 60 V C 0.255 176.407 176.094 0.097 0.000 1.047 60 V CA -0.178 62.168 62.300 0.076 0.000 1.003 60 V CB -0.413 31.462 31.823 0.086 0.000 1.037 60 V HN 0.234 nan 8.190 nan 0.000 0.480 61 K N 4.055 124.493 120.400 0.062 0.000 2.412 61 K HA 0.412 4.703 4.320 -0.049 0.000 0.284 61 K C 1.254 177.895 176.600 0.069 0.000 1.046 61 K CA 0.744 57.063 56.287 0.054 0.000 0.999 61 K CB 0.588 33.108 32.500 0.034 0.000 0.941 61 K HN 1.000 nan 8.250 nan 0.000 0.474 62 G N 2.877 111.718 108.800 0.068 0.000 2.339 62 G HA2 -0.286 3.644 3.960 -0.049 0.000 0.209 62 G HA3 -0.286 3.644 3.960 -0.049 0.000 0.209 62 G C -0.609 174.353 174.900 0.102 0.000 1.015 62 G CA -0.434 44.708 45.100 0.070 0.000 0.635 62 G HN 0.589 nan 8.290 nan 0.000 0.499 63 Y N 2.440 122.740 120.300 -0.000 0.000 2.365 63 Y HA 0.634 5.184 4.550 -0.000 0.000 0.340 63 Y C 0.165 176.065 175.900 -0.000 0.000 1.016 63 Y CA -0.365 57.735 58.100 -0.000 0.000 1.196 63 Y CB 1.153 39.613 38.460 -0.000 0.000 1.167 63 Y HN 0.761 nan 8.280 nan 0.000 0.509 64 A N 5.608 128.065 122.820 -0.605 0.000 2.375 64 A HA 0.817 5.108 4.320 -0.049 0.000 0.295 64 A C -0.125 177.124 177.584 -0.558 0.000 1.066 64 A CA -0.190 51.592 52.037 -0.424 0.000 0.722 64 A CB 0.250 19.126 19.000 -0.206 0.000 1.206 64 A HN 1.997 nan 8.150 nan 0.000 0.435 65 A N 0.000 122.577 122.820 -0.405 0.000 0.000 65 A HA 0.000 4.291 4.320 -0.049 0.000 0.000 65 A CA 0.000 51.879 52.037 -0.263 0.000 0.000 65 A CB 0.000 18.898 19.000 -0.170 0.000 0.000 65 A HN 0.000 nan 8.150 nan 0.000 0.000