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 1b7j_1_A DATA FIRST_RESID 0 DATA SEQUENCE ANQASVVANQ LIPINTALTL AMMRSEVVTP VGIPAEDIPR LVSMQVNRAV DATA SEQUENCE PLGTTLMPDM VKGYAA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.585 177.584 0.001 0.000 1.274 0 A CA 0.000 52.037 52.037 0.001 0.000 0.836 0 A CB 0.000 19.001 19.000 0.001 0.000 0.831 1 N N -0.414 118.287 118.700 0.002 0.000 2.192 1 N HA -0.108 4.632 4.740 -0.001 0.000 0.188 1 N C 0.963 176.474 175.510 0.002 0.000 1.013 1 N CA 2.319 55.370 53.050 0.002 0.000 0.863 1 N CB -0.312 38.177 38.487 0.002 0.000 0.990 1 N HN 0.954 nan 8.380 nan 0.000 0.430 2 Q N 0.789 120.590 119.800 0.003 0.000 2.281 2 Q HA 0.580 4.920 4.340 -0.001 0.000 0.267 2 Q C -0.334 175.667 176.000 0.002 0.000 1.053 2 Q CA -0.024 55.781 55.803 0.004 0.000 0.905 2 Q CB 0.504 29.245 28.738 0.005 0.000 1.195 2 Q HN 0.643 nan 8.270 nan 0.000 0.398 3 A N 3.539 126.359 122.820 0.001 0.000 2.304 3 A HA 0.752 5.072 4.320 -0.001 0.000 0.301 3 A C -0.434 177.148 177.584 -0.003 0.000 1.132 3 A CA -0.444 51.592 52.037 -0.002 0.000 0.819 3 A CB 0.996 19.995 19.000 -0.001 0.000 1.094 3 A HN 0.752 nan 8.150 nan 0.000 0.492 4 S N -0.370 115.325 115.700 -0.008 0.000 2.689 4 S HA 0.548 5.017 4.470 -0.001 0.000 0.306 4 S C -0.338 174.249 174.600 -0.021 0.000 1.104 4 S CA -0.616 57.575 58.200 -0.016 0.000 0.973 4 S CB 1.642 64.831 63.200 -0.020 0.000 1.121 4 S HN 0.601 nan 8.310 nan 0.000 0.523 5 V N 2.259 122.153 119.914 -0.033 0.000 2.508 5 V HA 0.293 4.412 4.120 -0.001 0.000 0.281 5 V C -0.258 175.813 176.094 -0.038 0.000 1.041 5 V CA -0.087 62.190 62.300 -0.038 0.000 1.016 5 V CB 0.568 32.356 31.823 -0.059 0.000 0.984 5 V HN 0.589 nan 8.190 nan 0.000 0.478 6 V N 4.019 123.916 119.914 -0.029 0.000 2.680 6 V HA 0.678 4.797 4.120 -0.001 0.000 0.309 6 V C 0.431 176.511 176.094 -0.023 0.000 1.052 6 V CA -0.830 61.455 62.300 -0.025 0.000 0.908 6 V CB 2.057 33.868 31.823 -0.018 0.000 1.001 6 V HN 0.994 nan 8.190 nan 0.000 0.431 7 A N 2.781 125.587 122.820 -0.023 0.000 2.491 7 A HA 0.189 4.508 4.320 -0.001 0.000 0.261 7 A C 0.989 178.564 177.584 -0.015 0.000 1.101 7 A CA 0.119 52.144 52.037 -0.020 0.000 0.772 7 A CB -0.309 18.679 19.000 -0.019 0.000 1.043 7 A HN 0.947 nan 8.150 nan 0.000 0.501 8 N N 1.233 119.925 118.700 -0.013 0.000 2.412 8 N HA -0.021 4.718 4.740 -0.001 0.000 0.184 8 N C 0.177 175.682 175.510 -0.008 0.000 1.101 8 N CA 0.621 53.666 53.050 -0.010 0.000 0.881 8 N CB 0.114 38.595 38.487 -0.009 0.000 0.969 8 N HN 0.912 nan 8.380 nan 0.000 0.459 9 Q N -0.418 119.377 119.800 -0.009 0.000 2.630 9 Q HA 0.251 4.591 4.340 -0.001 0.000 0.295 9 Q C -1.282 174.713 176.000 -0.009 0.000 0.944 9 Q CA -0.923 54.875 55.803 -0.008 0.000 0.766 9 Q CB 1.142 29.876 28.738 -0.006 0.000 1.471 9 Q HN -0.032 nan 8.270 nan 0.000 0.416 10 L N 1.518 122.736 121.223 -0.007 0.000 2.513 10 L HA 0.327 4.667 4.340 -0.001 0.000 0.272 10 L C -1.168 175.698 176.870 -0.008 0.000 1.187 10 L CA 0.467 55.302 54.840 -0.008 0.000 0.895 10 L CB 0.263 42.318 42.059 -0.006 0.000 1.147 10 L HN 0.590 nan 8.230 nan 0.000 0.483 11 I N 7.620 128.184 120.570 -0.009 0.000 2.330 11 I HA 0.340 4.509 4.170 -0.001 0.000 0.286 11 I C -2.028 174.084 176.117 -0.008 0.000 1.025 11 I CA -2.013 59.281 61.300 -0.009 0.000 1.197 11 I CB 0.924 38.916 38.000 -0.013 0.000 1.358 11 I HN 0.535 nan 8.210 nan 0.000 0.467 12 P HA 0.015 nan 4.420 nan 0.000 0.268 12 P C 0.168 177.465 177.300 -0.004 0.000 1.208 12 P CA -0.193 62.904 63.100 -0.005 0.000 0.777 12 P CB 0.749 32.447 31.700 -0.003 0.000 0.875 13 I N 2.262 122.829 120.570 -0.004 0.000 2.845 13 I HA -0.187 3.983 4.170 -0.001 0.000 0.296 13 I C 0.413 176.529 176.117 -0.001 0.000 1.216 13 I CA 0.707 62.005 61.300 -0.003 0.000 1.438 13 I CB -0.507 37.491 38.000 -0.002 0.000 1.342 13 I HN 0.593 nan 8.210 nan 0.000 0.577 14 N N 2.243 120.943 118.700 -0.000 0.000 2.800 14 N HA -0.173 4.566 4.740 -0.001 0.000 0.250 14 N C -0.504 175.007 175.510 0.001 0.000 1.078 14 N CA 0.783 53.834 53.050 0.001 0.000 0.804 14 N CB -1.254 37.234 38.487 0.002 0.000 1.135 14 N HN 0.634 nan 8.380 nan 0.000 0.565 15 T N 0.718 115.271 114.554 -0.001 0.000 2.884 15 T HA 0.457 4.807 4.350 -0.001 0.000 0.298 15 T C 0.704 175.404 174.700 0.001 0.000 0.998 15 T CA 0.037 62.137 62.100 -0.000 0.000 1.124 15 T CB 1.130 69.996 68.868 -0.002 0.000 0.931 15 T HN 0.322 nan 8.240 nan 0.000 0.531 16 A N 4.265 127.086 122.820 0.002 0.000 2.451 16 A HA 0.429 4.748 4.320 -0.001 0.000 0.266 16 A C 0.377 177.962 177.584 0.002 0.000 1.119 16 A CA -0.479 51.561 52.037 0.004 0.000 0.786 16 A CB -0.293 18.710 19.000 0.006 0.000 1.061 16 A HN 0.871 nan 8.150 nan 0.000 0.503 17 L N 2.765 123.989 121.223 0.002 0.000 2.456 17 L HA 0.295 4.635 4.340 -0.001 0.000 0.272 17 L C 1.226 178.097 176.870 0.001 0.000 1.189 17 L CA 0.121 54.960 54.840 -0.002 0.000 0.846 17 L CB 0.593 42.649 42.059 -0.005 0.000 1.111 17 L HN 0.913 nan 8.230 nan 0.000 0.475 18 T N -0.856 113.697 114.554 -0.001 0.000 2.940 18 T HA 0.434 4.784 4.350 -0.001 0.000 0.288 18 T C 1.001 175.700 174.700 -0.001 0.000 1.045 18 T CA -0.956 61.145 62.100 0.000 0.000 1.018 18 T CB 1.219 70.087 68.868 -0.000 0.000 1.151 18 T HN 0.430 nan 8.240 nan 0.000 0.529 19 L N 0.610 121.833 121.223 0.000 0.000 2.191 19 L HA 0.039 4.378 4.340 -0.001 0.000 0.212 19 L C 3.018 179.887 176.870 -0.002 0.000 1.103 19 L CA 1.387 56.227 54.840 -0.000 0.000 0.769 19 L CB -0.739 41.321 42.059 0.001 0.000 0.908 19 L HN 0.954 nan 8.230 nan 0.000 0.438 20 A N -0.533 122.286 122.820 -0.002 0.000 2.121 20 A HA -0.127 4.192 4.320 -0.001 0.000 0.218 20 A C 2.138 179.719 177.584 -0.005 0.000 1.154 20 A CA 1.145 53.180 52.037 -0.003 0.000 0.679 20 A CB -0.370 18.629 19.000 -0.002 0.000 0.795 20 A HN 0.407 nan 8.150 nan 0.000 0.458 21 M N -1.232 118.365 119.600 -0.006 0.000 2.556 21 M HA 0.247 4.727 4.480 -0.001 0.000 0.245 21 M C -0.063 176.229 176.300 -0.012 0.000 1.128 21 M CA 0.576 55.870 55.300 -0.009 0.000 1.069 21 M CB 0.084 32.678 32.600 -0.010 0.000 1.469 21 M HN 0.249 nan 8.290 nan 0.000 0.494 22 M N 1.255 120.848 119.600 -0.011 0.000 2.134 22 M HA 0.374 4.853 4.480 -0.001 0.000 0.310 22 M C -0.256 176.037 176.300 -0.012 0.000 0.966 22 M CA -0.455 54.836 55.300 -0.015 0.000 0.922 22 M CB 1.742 34.332 32.600 -0.016 0.000 1.537 22 M HN 0.120 nan 8.290 nan 0.000 0.424 23 R N 0.896 121.389 120.500 -0.013 0.000 2.782 23 R HA 0.784 5.124 4.340 -0.001 0.000 0.258 23 R C -0.648 175.645 176.300 -0.011 0.000 1.055 23 R CA -0.840 55.254 56.100 -0.010 0.000 1.065 23 R CB 1.596 31.891 30.300 -0.009 0.000 1.172 23 R HN 0.510 nan 8.270 nan 0.000 0.510 24 S N -0.391 115.304 115.700 -0.008 0.000 2.449 24 S HA 0.311 4.780 4.470 -0.001 0.000 0.310 24 S C -1.106 173.490 174.600 -0.007 0.000 1.096 24 S CA -0.567 57.629 58.200 -0.008 0.000 1.095 24 S CB 0.833 64.030 63.200 -0.004 0.000 1.007 24 S HN 0.633 nan 8.310 nan 0.000 0.474 25 E N 2.993 123.188 120.200 -0.008 0.000 2.352 25 E HA 0.373 4.723 4.350 -0.001 0.000 0.280 25 E C -1.636 174.961 176.600 -0.006 0.000 0.930 25 E CA -0.729 55.666 56.400 -0.007 0.000 0.765 25 E CB 1.910 31.605 29.700 -0.008 0.000 1.219 25 E HN 0.482 nan 8.360 nan 0.000 0.434 26 V N 4.201 124.112 119.914 -0.005 0.000 2.387 26 V HA 0.252 4.372 4.120 -0.001 0.000 0.260 26 V C 0.148 176.239 176.094 -0.005 0.000 1.054 26 V CA -0.121 62.177 62.300 -0.004 0.000 0.967 26 V CB 0.244 32.066 31.823 -0.002 0.000 1.036 26 V HN 0.426 nan 8.190 nan 0.000 0.481 27 V N 2.382 122.292 119.914 -0.006 0.000 3.102 27 V HA 0.975 5.094 4.120 -0.001 0.000 0.312 27 V C -0.283 175.808 176.094 -0.006 0.000 1.135 27 V CA -0.688 61.608 62.300 -0.006 0.000 1.022 27 V CB 2.407 34.225 31.823 -0.009 0.000 1.056 27 V HN 0.736 nan 8.190 nan 0.000 0.436 28 T N -0.129 114.422 114.554 -0.005 0.000 2.893 28 T HA 0.748 5.098 4.350 -0.001 0.000 0.293 28 T C -2.266 172.431 174.700 -0.005 0.000 1.027 28 T CA -1.044 61.054 62.100 -0.004 0.000 0.988 28 T CB 1.275 70.141 68.868 -0.003 0.000 1.043 28 T HN 1.021 nan 8.240 nan 0.000 0.461 29 P HA 0.319 nan 4.420 nan 0.000 0.271 29 P C -0.494 176.802 177.300 -0.006 0.000 1.233 29 P CA -0.513 62.585 63.100 -0.004 0.000 0.789 29 P CB 0.472 32.170 31.700 -0.003 0.000 0.951 30 V N 0.882 120.794 119.914 -0.004 0.000 2.555 30 V HA 0.406 4.525 4.120 -0.001 0.000 0.286 30 V C 1.235 177.324 176.094 -0.008 0.000 1.044 30 V CA 0.690 62.987 62.300 -0.004 0.000 1.026 30 V CB 0.644 32.468 31.823 0.001 0.000 0.981 30 V HN 0.978 nan 8.190 nan 0.000 0.480 31 G N 3.899 112.689 108.800 -0.017 0.000 2.940 31 G HA2 0.553 4.512 3.960 -0.001 0.000 0.164 31 G HA3 0.553 4.512 3.960 -0.001 0.000 0.164 31 G C -0.112 174.765 174.900 -0.037 0.000 1.326 31 G CA -1.073 44.007 45.100 -0.033 0.000 1.020 31 G HN 0.583 nan 8.290 nan 0.000 0.586 32 I N 2.414 122.933 120.570 -0.085 0.000 2.752 32 I HA 0.071 4.241 4.170 -0.001 0.000 0.289 32 I C -1.943 174.154 176.117 -0.034 0.000 1.197 32 I CA -0.974 60.267 61.300 -0.098 0.000 1.432 32 I CB 1.035 38.872 38.000 -0.271 0.000 1.359 32 I HN 0.118 nan 8.210 nan 0.000 0.571 33 P HA -0.007 nan 4.420 nan 0.000 0.268 33 P C 0.214 177.520 177.300 0.011 0.000 1.204 33 P CA -0.005 63.107 63.100 0.019 0.000 0.768 33 P CB 0.904 32.627 31.700 0.039 0.000 0.842 34 A N 4.192 127.015 122.820 0.004 0.000 2.024 34 A HA -0.236 4.084 4.320 -0.001 0.000 0.220 34 A C 1.852 179.443 177.584 0.011 0.000 1.164 34 A CA 1.737 53.775 52.037 0.002 0.000 0.643 34 A CB -1.102 17.898 19.000 0.000 0.000 0.806 34 A HN 0.719 nan 8.150 nan 0.000 0.451 35 E N -0.361 119.850 120.200 0.019 0.000 2.267 35 E HA -0.236 4.113 4.350 -0.001 0.000 0.197 35 E C 0.284 176.904 176.600 0.033 0.000 0.998 35 E CA 1.401 57.815 56.400 0.023 0.000 0.830 35 E CB -0.414 29.300 29.700 0.024 0.000 0.751 35 E HN 0.485 nan 8.360 nan 0.000 0.491 36 D N 0.627 121.055 120.400 0.047 0.000 2.340 36 D HA 0.123 4.763 4.640 -0.001 0.000 0.220 36 D C 1.765 178.096 176.300 0.052 0.000 1.039 36 D CA 0.039 54.082 54.000 0.072 0.000 0.866 36 D CB -0.022 40.859 40.800 0.135 0.000 0.913 36 D HN 0.290 nan 8.370 nan 0.000 0.523 37 I N 2.136 122.721 120.570 0.025 0.000 2.145 37 I HA -0.238 3.932 4.170 -0.001 0.000 0.244 37 I C -0.442 175.688 176.117 0.022 0.000 1.075 37 I CA 1.325 62.633 61.300 0.014 0.000 1.332 37 I CB -1.313 36.690 38.000 0.004 0.000 1.033 37 I HN 0.082 nan 8.210 nan 0.000 0.410 38 P HA -0.205 nan 4.420 nan 0.000 0.216 38 P C 1.355 178.675 177.300 0.033 0.000 1.150 38 P CA 1.732 64.846 63.100 0.024 0.000 0.843 38 P CB -0.240 31.472 31.700 0.020 0.000 0.787 39 R N -0.670 119.860 120.500 0.049 0.000 2.189 39 R HA 0.070 4.410 4.340 -0.001 0.000 0.218 39 R C 2.433 178.782 176.300 0.081 0.000 1.074 39 R CA 0.678 56.817 56.100 0.065 0.000 0.991 39 R CB -0.554 29.800 30.300 0.091 0.000 0.883 39 R HN 0.280 nan 8.270 nan 0.000 0.457 40 L N 0.443 121.708 121.223 0.070 0.000 2.446 40 L HA 0.077 4.417 4.340 -0.001 0.000 0.219 40 L C 0.430 177.321 176.870 0.035 0.000 1.116 40 L CA -0.120 54.755 54.840 0.059 0.000 0.844 40 L CB 0.185 42.255 42.059 0.018 0.000 0.970 40 L HN -0.100 nan 8.230 nan 0.000 0.457 41 V N 1.291 121.220 119.914 0.027 0.000 2.673 41 V HA -0.058 4.062 4.120 -0.001 0.000 0.303 41 V C 1.305 177.411 176.094 0.020 0.000 1.046 41 V CA 0.906 63.216 62.300 0.018 0.000 1.126 41 V CB 0.941 32.773 31.823 0.014 0.000 0.934 41 V HN 0.736 nan 8.190 nan 0.000 0.487 42 S N 2.272 117.981 115.700 0.015 0.000 3.228 42 S HA -0.231 4.238 4.470 -0.001 0.000 0.282 42 S C -0.200 174.411 174.600 0.019 0.000 1.286 42 S CA 1.299 59.508 58.200 0.014 0.000 1.066 42 S CB -2.042 61.165 63.200 0.013 0.000 1.277 42 S HN 0.625 nan 8.310 nan 0.000 0.661 43 M N 1.379 120.994 119.600 0.025 0.000 2.342 43 M HA 0.430 4.910 4.480 -0.001 0.000 0.332 43 M C 0.563 176.875 176.300 0.020 0.000 1.166 43 M CA -0.257 55.062 55.300 0.031 0.000 1.086 43 M CB 1.096 33.729 32.600 0.055 0.000 1.541 43 M HN 0.312 nan 8.290 nan 0.000 0.462 44 Q N 1.275 121.086 119.800 0.020 0.000 2.222 44 Q HA 0.520 4.860 4.340 -0.001 0.000 0.252 44 Q C -0.701 175.304 176.000 0.008 0.000 0.926 44 Q CA -0.909 54.901 55.803 0.011 0.000 0.899 44 Q CB 1.878 30.623 28.738 0.011 0.000 1.250 44 Q HN 0.619 nan 8.270 nan 0.000 0.441 45 V N -0.092 119.822 119.914 -0.000 0.000 2.686 45 V HA 0.249 4.369 4.120 -0.001 0.000 0.295 45 V C 0.370 176.464 176.094 -0.001 0.000 1.057 45 V CA -0.686 61.610 62.300 -0.006 0.000 1.012 45 V CB 1.209 33.023 31.823 -0.014 0.000 1.006 45 V HN 0.928 nan 8.190 nan 0.000 0.477 46 N N 1.805 120.505 118.700 -0.000 0.000 2.235 46 N HA 0.155 4.894 4.740 -0.001 0.000 0.209 46 N C 0.193 175.703 175.510 -0.001 0.000 1.122 46 N CA -0.370 52.681 53.050 0.002 0.000 0.845 46 N CB 0.025 38.516 38.487 0.007 0.000 1.004 46 N HN 0.960 nan 8.380 nan 0.000 0.499 47 R N -2.213 118.285 120.500 -0.004 0.000 2.716 47 R HA 0.715 5.054 4.340 -0.001 0.000 0.271 47 R C -1.486 174.810 176.300 -0.007 0.000 1.028 47 R CA -0.934 55.163 56.100 -0.005 0.000 0.883 47 R CB 0.493 30.790 30.300 -0.006 0.000 1.250 47 R HN -0.089 nan 8.270 nan 0.000 0.465 48 A N 1.293 124.109 122.820 -0.007 0.000 2.477 48 A HA 0.429 4.749 4.320 -0.001 0.000 0.246 48 A C -0.192 177.386 177.584 -0.010 0.000 1.078 48 A CA -0.342 51.691 52.037 -0.008 0.000 0.770 48 A CB 0.498 19.495 19.000 -0.006 0.000 1.011 48 A HN 0.385 nan 8.150 nan 0.000 0.494 49 V N 6.137 126.043 119.914 -0.012 0.000 2.325 49 V HA 0.260 4.379 4.120 -0.001 0.000 0.280 49 V C -2.308 173.778 176.094 -0.013 0.000 1.016 49 V CA -1.532 60.759 62.300 -0.015 0.000 0.818 49 V CB 1.178 32.989 31.823 -0.021 0.000 1.019 49 V HN 0.780 nan 8.190 nan 0.000 0.434 50 P HA -0.015 nan 4.420 nan 0.000 0.266 50 P C -0.099 177.195 177.300 -0.011 0.000 1.193 50 P CA -0.274 62.820 63.100 -0.010 0.000 0.770 50 P CB 0.446 32.141 31.700 -0.009 0.000 0.836 51 L N 2.678 123.895 121.223 -0.009 0.000 2.578 51 L HA 0.201 4.541 4.340 -0.001 0.000 0.279 51 L C 1.394 178.258 176.870 -0.010 0.000 1.227 51 L CA 1.996 56.831 54.840 -0.009 0.000 0.900 51 L CB -1.202 40.853 42.059 -0.008 0.000 1.144 51 L HN 0.782 nan 8.230 nan 0.000 0.496 52 G N 2.049 110.842 108.800 -0.011 0.000 2.176 52 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.253 52 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.253 52 G C 0.480 175.372 174.900 -0.013 0.000 0.979 52 G CA 0.310 45.404 45.100 -0.011 0.000 0.641 52 G HN 0.889 nan 8.290 nan 0.000 0.530 53 T N 2.175 116.720 114.554 -0.015 0.000 2.869 53 T HA 0.493 4.842 4.350 -0.001 0.000 0.295 53 T C 0.661 175.348 174.700 -0.023 0.000 0.987 53 T CA 0.571 62.660 62.100 -0.018 0.000 1.109 53 T CB 1.278 70.135 68.868 -0.018 0.000 0.932 53 T HN 0.230 nan 8.240 nan 0.000 0.518 54 T N 4.305 118.844 114.554 -0.024 0.000 2.834 54 T HA 0.216 4.566 4.350 -0.001 0.000 0.298 54 T C 0.549 175.223 174.700 -0.043 0.000 0.966 54 T CA -0.415 61.667 62.100 -0.031 0.000 1.141 54 T CB 0.100 68.952 68.868 -0.026 0.000 0.905 54 T HN 0.350 nan 8.240 nan 0.000 0.535 55 L N 4.869 126.057 121.223 -0.059 0.000 2.361 55 L HA 0.235 4.574 4.340 -0.001 0.000 0.278 55 L C 0.457 177.262 176.870 -0.108 0.000 1.113 55 L CA -0.214 54.575 54.840 -0.085 0.000 0.849 55 L CB 0.327 42.321 42.059 -0.108 0.000 1.155 55 L HN 0.430 nan 8.230 nan 0.000 0.452 56 M N 4.953 124.495 119.600 -0.098 0.000 2.528 56 M HA 0.326 4.806 4.480 -0.001 0.000 0.318 56 M C -1.520 174.700 176.300 -0.134 0.000 1.195 56 M CA -2.229 53.016 55.300 -0.092 0.000 1.000 56 M CB 0.977 33.550 32.600 -0.045 0.000 1.615 56 M HN 0.144 nan 8.290 nan 0.000 0.469 57 P HA -0.206 nan 4.420 nan 0.000 0.216 57 P C 0.680 178.003 177.300 0.039 0.000 1.154 57 P CA 1.582 64.656 63.100 -0.043 0.000 0.865 57 P CB -0.077 31.720 31.700 0.161 0.000 0.789 58 D N -1.376 119.041 120.400 0.028 0.000 2.371 58 D HA -0.114 4.526 4.640 -0.001 0.000 0.221 58 D C 1.460 177.766 176.300 0.010 0.000 0.986 58 D CA 0.863 54.881 54.000 0.031 0.000 0.899 58 D CB -0.776 40.038 40.800 0.023 0.000 0.902 58 D HN 0.267 nan 8.370 nan 0.000 0.530 59 M N 0.172 119.760 119.600 -0.019 0.000 2.509 59 M HA 0.091 4.571 4.480 -0.001 0.000 0.250 59 M C 0.116 176.403 176.300 -0.022 0.000 1.132 59 M CA 0.213 55.499 55.300 -0.024 0.000 1.080 59 M CB 1.083 33.657 32.600 -0.043 0.000 1.408 59 M HN -0.209 nan 8.290 nan 0.000 0.484 60 V N 1.787 121.690 119.914 -0.019 0.000 2.370 60 V HA 0.211 4.330 4.120 -0.001 0.000 0.283 60 V C -0.023 176.109 176.094 0.064 0.000 1.023 60 V CA -1.081 61.223 62.300 0.006 0.000 0.857 60 V CB 1.296 33.094 31.823 -0.043 0.000 0.985 60 V HN 0.186 nan 8.190 nan 0.000 0.443 61 K N 3.394 123.823 120.400 0.048 0.000 2.416 61 K HA 0.392 4.712 4.320 -0.001 0.000 0.283 61 K C 1.252 177.893 176.600 0.069 0.000 1.037 61 K CA 0.836 57.153 56.287 0.051 0.000 0.995 61 K CB 0.444 32.963 32.500 0.032 0.000 0.938 61 K HN 1.108 nan 8.250 nan 0.000 0.475 62 G N 2.497 111.337 108.800 0.067 0.000 2.176 62 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.253 62 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.253 62 G C -0.282 174.665 174.900 0.079 0.000 0.979 62 G CA 0.015 45.148 45.100 0.055 0.000 0.641 62 G HN 0.667 nan 8.290 nan 0.000 0.530 63 Y N 1.617 121.917 120.300 -0.000 0.000 2.377 63 Y HA 0.506 5.056 4.550 -0.000 0.000 0.330 63 Y C 0.250 176.150 175.900 -0.000 0.000 1.108 63 Y CA 0.088 58.188 58.100 -0.000 0.000 1.308 63 Y CB 0.850 39.310 38.460 -0.000 0.000 1.216 63 Y HN 0.884 nan 8.280 nan 0.000 0.518 64 A N 5.139 127.582 122.820 -0.630 0.000 2.456 64 A HA 0.807 5.127 4.320 -0.001 0.000 0.288 64 A C -1.415 175.732 177.584 -0.728 0.000 1.042 64 A CA -0.141 51.590 52.037 -0.511 0.000 0.738 64 A CB 0.452 19.322 19.000 -0.216 0.000 1.266 64 A HN 1.085 nan 8.150 nan 0.000 0.407 65 A N 0.000 122.428 122.820 -0.653 0.000 2.254 65 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 65 A CA 0.000 51.823 52.037 -0.357 0.000 0.836 65 A CB 0.000 18.896 19.000 -0.173 0.000 0.831 65 A HN 0.000 nan 8.150 nan 0.000 0.486