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 2qbe_1_P DATA FIRST_RESID 1 DATA SEQUENCE SNIIKQLEQE QMKQDVPSFR PGDTVEVKVW VVEGSKKRLQ AFEGVVIAIR DATA SEQUENCE NRGLHSAFTV RKISNGEGVE RVFQTHSPVV DSISVKRRGA VRKAKLYYLR DATA SEQUENCE ERTGKAARIK ERLN 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.613 174.600 0.021 0.000 1.055 1 S CA 0.000 58.215 58.200 0.025 0.000 1.107 1 S CB 0.000 63.213 63.200 0.022 0.000 0.593 2 N N 1.620 120.330 118.700 0.016 0.000 2.354 2 N HA 0.122 4.862 4.740 0.000 0.000 0.179 2 N C 1.615 177.132 175.510 0.012 0.000 1.021 2 N CA 1.539 54.597 53.050 0.013 0.000 0.887 2 N CB -0.155 38.339 38.487 0.011 0.000 0.974 2 N HN 0.593 nan 8.380 nan 0.000 0.437 3 I N 0.041 120.619 120.570 0.013 0.000 2.585 3 I HA 0.105 4.275 4.170 0.000 0.000 0.254 3 I C 0.733 176.858 176.117 0.015 0.000 1.129 3 I CA 0.452 61.760 61.300 0.012 0.000 1.455 3 I CB -0.178 37.829 38.000 0.012 0.000 1.111 3 I HN 0.004 nan 8.210 nan 0.000 0.433 4 I N 0.641 121.222 120.570 0.019 0.000 3.488 4 I HA 0.035 4.206 4.170 0.000 0.000 0.259 4 I C 1.774 177.905 176.117 0.023 0.000 1.247 4 I CA -0.128 61.186 61.300 0.025 0.000 0.812 4 I CB 0.081 38.102 38.000 0.036 0.000 1.672 4 I HN 0.141 nan 8.210 nan 0.000 0.819 5 K N 0.438 120.855 120.400 0.028 0.000 3.564 5 K HA -0.292 4.028 4.320 0.000 0.000 0.278 5 K C 1.407 178.013 176.600 0.010 0.000 1.048 5 K CA 2.042 58.343 56.287 0.023 0.000 1.109 5 K CB -0.886 31.629 32.500 0.025 0.000 1.405 5 K HN 0.792 nan 8.250 nan 0.000 0.452 6 Q N 0.745 120.550 119.800 0.008 0.000 2.089 6 Q HA -0.001 4.339 4.340 0.000 0.000 0.195 6 Q C 2.013 178.011 176.000 -0.003 0.000 0.963 6 Q CA 1.483 57.287 55.803 0.002 0.000 0.834 6 Q CB -0.051 28.690 28.738 0.004 0.000 0.906 6 Q HN 0.423 nan 8.270 nan 0.000 0.452 7 L N 1.321 122.545 121.223 0.002 0.000 2.549 7 L HA -0.073 4.267 4.340 0.000 0.000 0.229 7 L C 1.905 178.769 176.870 -0.011 0.000 1.158 7 L CA 1.139 55.978 54.840 -0.001 0.000 0.842 7 L CB -0.301 41.763 42.059 0.009 0.000 0.952 7 L HN 0.170 nan 8.230 nan 0.000 0.452 8 E N -0.305 119.887 120.200 -0.013 0.000 2.175 8 E HA -0.102 4.248 4.350 0.000 0.000 0.195 8 E C 1.881 178.458 176.600 -0.038 0.000 0.934 8 E CA 0.510 56.891 56.400 -0.032 0.000 0.870 8 E CB -0.102 29.581 29.700 -0.028 0.000 0.838 8 E HN 0.626 nan 8.360 nan 0.000 0.474 9 Q N 1.624 121.409 119.800 -0.024 0.000 2.508 9 Q HA -0.164 4.176 4.340 0.000 0.000 0.214 9 Q C 1.629 177.604 176.000 -0.042 0.000 0.979 9 Q CA 1.460 57.246 55.803 -0.029 0.000 0.911 9 Q CB -0.250 28.480 28.738 -0.014 0.000 0.969 9 Q HN 0.361 nan 8.270 nan 0.000 0.504 10 E N 0.111 120.288 120.200 -0.038 0.000 2.415 10 E HA -0.058 4.293 4.350 0.000 0.000 0.197 10 E C 1.675 178.243 176.600 -0.053 0.000 1.007 10 E CA 0.066 56.443 56.400 -0.038 0.000 0.890 10 E CB 0.152 29.838 29.700 -0.023 0.000 0.891 10 E HN 0.437 nan 8.360 nan 0.000 0.496 11 Q N 0.199 119.959 119.800 -0.066 0.000 2.387 11 Q HA 0.216 4.556 4.340 0.000 0.000 0.212 11 Q C 0.535 176.439 176.000 -0.161 0.000 0.925 11 Q CA -0.057 55.697 55.803 -0.082 0.000 0.901 11 Q CB 0.305 29.008 28.738 -0.057 0.000 1.020 11 Q HN 0.277 nan 8.270 nan 0.000 0.545 12 M N 3.576 123.052 119.600 -0.208 0.000 2.323 12 M HA -0.087 4.393 4.480 0.000 0.000 0.386 12 M C 0.150 176.169 176.300 -0.467 0.000 1.525 12 M CA 0.719 55.735 55.300 -0.472 0.000 0.914 12 M CB 0.045 32.487 32.600 -0.264 0.000 2.042 12 M HN -0.014 nan 8.290 nan 0.000 0.483 13 K N 4.935 124.931 120.400 -0.673 0.000 2.322 13 K HA 0.110 4.430 4.320 0.000 0.000 0.283 13 K C -0.206 176.257 176.600 -0.228 0.000 1.042 13 K CA -0.287 55.805 56.287 -0.326 0.000 0.958 13 K CB 0.954 33.328 32.500 -0.210 0.000 0.984 13 K HN 0.717 nan 8.250 nan 0.000 0.473 14 Q N 1.341 121.062 119.800 -0.131 0.000 2.360 14 Q HA -0.034 4.306 4.340 0.000 0.000 0.202 14 Q C -0.516 175.445 176.000 -0.065 0.000 0.915 14 Q CA 0.321 56.075 55.803 -0.082 0.000 0.943 14 Q CB 0.186 28.884 28.738 -0.066 0.000 1.064 14 Q HN 0.676 nan 8.270 nan 0.000 0.511 15 D N 1.550 121.908 120.400 -0.070 0.000 2.767 15 D HA 0.159 4.799 4.640 0.000 0.000 0.241 15 D C -1.090 175.167 176.300 -0.072 0.000 1.187 15 D CA -0.281 53.679 54.000 -0.066 0.000 0.999 15 D CB 0.325 41.088 40.800 -0.062 0.000 1.042 15 D HN -0.066 nan 8.370 nan 0.000 0.510 16 V N 1.048 120.912 119.914 -0.082 0.000 2.733 16 V HA 0.669 4.789 4.120 0.000 0.000 0.306 16 V C -2.082 173.893 176.094 -0.199 0.000 1.084 16 V CA -1.474 60.748 62.300 -0.129 0.000 0.905 16 V CB 1.208 33.001 31.823 -0.050 0.000 1.010 16 V HN 0.150 nan 8.190 nan 0.000 0.424 17 P HA 0.395 nan 4.420 nan 0.000 0.289 17 P C 0.415 177.452 177.300 -0.438 0.000 1.299 17 P CA -0.116 62.787 63.100 -0.330 0.000 0.766 17 P CB 1.219 32.717 31.700 -0.337 0.000 1.226 18 S N -1.537 113.969 115.700 -0.323 0.000 2.632 18 S HA 0.430 4.900 4.470 0.000 0.000 0.254 18 S C -0.335 174.057 174.600 -0.347 0.000 1.291 18 S CA -0.115 57.944 58.200 -0.235 0.000 0.974 18 S CB -0.359 62.779 63.200 -0.104 0.000 1.016 18 S HN 0.433 nan 8.310 nan 0.000 0.579 19 F N -1.032 118.875 119.950 -0.073 0.000 3.250 19 F HA 0.582 5.109 4.527 0.000 0.000 0.326 19 F C -0.512 175.261 175.800 -0.044 0.000 1.154 19 F CA -1.320 56.630 58.000 -0.082 0.000 0.870 19 F CB 1.666 40.604 39.000 -0.103 0.000 1.476 19 F HN 0.571 nan 8.300 nan 0.000 0.491 20 R N 0.538 121.151 120.500 0.190 0.000 3.791 20 R HA 0.144 4.484 4.340 0.000 0.000 0.261 20 R C -2.760 173.533 176.300 -0.011 0.000 0.979 20 R CA -0.736 55.404 56.100 0.066 0.000 1.020 20 R CB 1.460 31.800 30.300 0.066 0.000 1.256 20 R HN 0.129 nan 8.270 nan 0.000 0.563 21 P HA 0.107 nan 4.420 nan 0.000 0.263 21 P C 0.086 177.370 177.300 -0.027 0.000 1.386 21 P CA 0.937 64.009 63.100 -0.047 0.000 0.797 21 P CB 0.301 31.976 31.700 -0.041 0.000 1.381 22 G N -1.221 107.575 108.800 -0.008 0.000 2.801 22 G HA2 0.025 3.985 3.960 0.000 0.000 0.191 22 G HA3 0.025 3.985 3.960 0.000 0.000 0.191 22 G C 0.035 174.945 174.900 0.017 0.000 1.223 22 G CA -0.146 44.957 45.100 0.005 0.000 0.904 22 G HN 0.133 nan 8.290 nan 0.000 0.789 23 D N 0.843 121.262 120.400 0.031 0.000 2.346 23 D HA 0.232 4.872 4.640 0.000 0.000 0.236 23 D C 1.286 177.620 176.300 0.056 0.000 1.259 23 D CA 0.519 54.554 54.000 0.058 0.000 0.898 23 D CB 1.094 41.964 40.800 0.117 0.000 1.178 23 D HN 0.005 nan 8.370 nan 0.000 0.457 24 T N -0.724 113.871 114.554 0.068 0.000 2.904 24 T HA 0.141 4.491 4.350 0.000 0.000 0.243 24 T C 0.511 175.277 174.700 0.109 0.000 1.024 24 T CA 0.801 62.947 62.100 0.076 0.000 1.158 24 T CB -0.158 68.746 68.868 0.061 0.000 0.867 24 T HN 0.631 nan 8.240 nan 0.000 0.429 25 V N 0.966 120.943 119.914 0.104 0.000 3.676 25 V HA -0.185 3.935 4.120 0.000 0.000 0.524 25 V C -0.639 175.522 176.094 0.112 0.000 0.682 25 V CA -0.070 62.296 62.300 0.111 0.000 2.082 25 V CB -0.265 31.684 31.823 0.209 0.000 2.492 25 V HN 0.677 nan 8.190 nan 0.000 0.515 26 E N 3.960 124.202 120.200 0.070 0.000 2.437 26 E HA 0.570 4.921 4.350 0.000 0.000 0.238 26 E C -0.464 176.159 176.600 0.039 0.000 0.969 26 E CA -0.711 55.741 56.400 0.086 0.000 0.759 26 E CB 1.635 31.369 29.700 0.058 0.000 1.283 26 E HN 1.017 nan 8.360 nan 0.000 0.416 27 V N 4.680 124.609 119.914 0.025 0.000 2.485 27 V HA 0.057 4.177 4.120 0.000 0.000 0.287 27 V C 0.532 176.592 176.094 -0.057 0.000 1.022 27 V CA 0.340 62.541 62.300 -0.164 0.000 1.067 27 V CB 0.573 31.979 31.823 -0.696 0.000 0.967 27 V HN 0.475 nan 8.190 nan 0.000 0.479 28 K N 4.629 124.990 120.400 -0.065 0.000 2.347 28 K HA 0.492 4.812 4.320 0.000 0.000 0.262 28 K C -0.485 176.111 176.600 -0.006 0.000 1.052 28 K CA -0.308 55.985 56.287 0.009 0.000 0.946 28 K CB 1.606 34.115 32.500 0.014 0.000 1.220 28 K HN 0.673 nan 8.250 nan 0.000 0.450 29 V N -0.368 119.588 119.914 0.069 0.000 2.850 29 V HA 0.532 4.652 4.120 0.000 0.000 0.315 29 V C 0.501 176.732 176.094 0.228 0.000 1.064 29 V CA -1.158 61.195 62.300 0.087 0.000 0.979 29 V CB 1.074 33.004 31.823 0.179 0.000 1.039 29 V HN 0.540 nan 8.190 nan 0.000 0.452 30 W N 0.791 122.139 121.300 0.080 0.000 1.624 30 W HA 0.526 5.186 4.660 0.000 0.000 0.380 30 W C 1.407 177.972 176.519 0.075 0.000 1.766 30 W CA 0.760 58.144 57.345 0.066 0.000 1.952 30 W CB 0.331 29.824 29.460 0.055 0.000 1.468 30 W HN 0.588 nan 8.180 nan 0.000 0.784 31 V N -2.018 118.073 119.914 0.295 0.000 3.601 31 V HA -0.043 4.077 4.120 0.000 0.000 0.188 31 V C 0.984 177.132 176.094 0.089 0.000 1.532 31 V CA 1.096 63.497 62.300 0.169 0.000 1.069 31 V CB -0.411 31.491 31.823 0.132 0.000 1.084 31 V HN 0.438 nan 8.190 nan 0.000 0.537 32 V N -0.291 119.634 119.914 0.018 0.000 0.391 32 V HA -0.406 3.714 4.120 0.000 0.000 0.089 32 V C 1.357 177.444 176.094 -0.012 0.000 2.771 32 V CA 3.047 65.327 62.300 -0.034 0.000 3.824 32 V CB -1.721 30.092 31.823 -0.017 0.000 1.089 32 V HN 0.937 nan 8.190 nan 0.000 1.139 33 E N -0.695 119.515 120.200 0.017 0.000 3.383 33 E HA -0.344 4.006 4.350 0.000 0.000 0.447 33 E C 1.154 177.758 176.600 0.007 0.000 1.596 33 E CA 3.292 59.702 56.400 0.017 0.000 1.229 33 E CB -1.713 27.994 29.700 0.011 0.000 1.375 33 E HN 1.000 nan 8.360 nan 0.000 0.443 34 G N -2.951 105.848 108.800 -0.003 0.000 2.487 34 G HA2 0.256 4.216 3.960 0.000 0.000 0.212 34 G HA3 0.256 4.216 3.960 0.000 0.000 0.212 34 G C 0.991 175.881 174.900 -0.016 0.000 1.988 34 G CA 0.589 45.686 45.100 -0.005 0.000 0.724 34 G HN 0.322 nan 8.290 nan 0.000 0.755 35 S N 0.868 116.557 115.700 -0.018 0.000 2.528 35 S HA 0.237 4.707 4.470 0.000 0.000 0.219 35 S C 1.095 175.673 174.600 -0.037 0.000 0.985 35 S CA 0.220 58.405 58.200 -0.025 0.000 0.914 35 S CB 0.119 63.307 63.200 -0.020 0.000 0.776 35 S HN 0.187 nan 8.310 nan 0.000 0.526 36 K N 2.115 122.494 120.400 -0.035 0.000 2.627 36 K HA 0.372 4.692 4.320 0.000 0.000 0.269 36 K C 0.018 176.575 176.600 -0.072 0.000 1.029 36 K CA -0.327 55.932 56.287 -0.046 0.000 1.026 36 K CB 0.206 32.689 32.500 -0.028 0.000 1.350 36 K HN 0.113 nan 8.250 nan 0.000 0.506 37 K N 0.852 121.200 120.400 -0.087 0.000 3.230 37 K HA 0.210 4.530 4.320 0.000 0.000 0.193 37 K C -0.218 176.312 176.600 -0.116 0.000 1.300 37 K CA -0.262 55.937 56.287 -0.146 0.000 0.750 37 K CB 0.396 32.733 32.500 -0.272 0.000 1.138 37 K HN 0.377 nan 8.250 nan 0.000 0.524 38 R N 0.370 120.854 120.500 -0.026 0.000 3.228 38 R HA 0.378 4.718 4.340 0.000 0.000 0.219 38 R C -0.155 176.206 176.300 0.101 0.000 1.071 38 R CA -0.467 55.650 56.100 0.027 0.000 1.103 38 R CB 0.114 30.439 30.300 0.041 0.000 0.854 38 R HN 0.166 nan 8.270 nan 0.000 0.479 39 L N 0.564 121.865 121.223 0.131 0.000 2.518 39 L HA 0.208 4.548 4.340 0.000 0.000 0.262 39 L C -0.868 176.090 176.870 0.147 0.000 0.982 39 L CA 0.107 55.063 54.840 0.194 0.000 0.873 39 L CB 1.686 43.856 42.059 0.185 0.000 1.198 39 L HN 0.413 nan 8.230 nan 0.000 0.427 40 Q N 1.979 121.879 119.800 0.166 0.000 2.288 40 Q HA 0.737 5.077 4.340 0.000 0.000 0.254 40 Q C -0.448 175.648 176.000 0.159 0.000 0.932 40 Q CA -0.322 55.570 55.803 0.149 0.000 0.902 40 Q CB 1.512 30.352 28.738 0.170 0.000 1.203 40 Q HN 0.719 nan 8.270 nan 0.000 0.415 41 A N 3.085 125.984 122.820 0.132 0.000 2.306 41 A HA 0.623 4.943 4.320 0.000 0.000 0.330 41 A C -1.492 176.214 177.584 0.203 0.000 1.146 41 A CA -0.415 51.705 52.037 0.139 0.000 0.827 41 A CB 0.693 19.742 19.000 0.082 0.000 1.178 41 A HN 0.707 nan 8.150 nan 0.000 0.490 42 F N 1.137 121.144 119.950 0.095 0.000 2.646 42 F HA 0.330 4.857 4.527 0.000 0.000 0.364 42 F C -0.126 175.750 175.800 0.126 0.000 1.137 42 F CA -0.408 57.686 58.000 0.157 0.000 1.085 42 F CB 1.366 40.567 39.000 0.334 0.000 1.331 42 F HN 0.544 nan 8.300 nan 0.000 0.472 43 E N 3.677 123.946 120.200 0.115 0.000 2.105 43 E HA 0.500 4.850 4.350 0.000 0.000 0.285 43 E C 0.109 176.820 176.600 0.184 0.000 1.055 43 E CA 0.049 56.529 56.400 0.134 0.000 0.843 43 E CB 1.224 30.942 29.700 0.031 0.000 1.067 43 E HN 0.879 nan 8.360 nan 0.000 0.398 44 G N 1.225 110.205 108.800 0.300 0.000 2.976 44 G HA2 0.555 4.515 3.960 0.000 0.000 0.276 44 G HA3 0.555 4.515 3.960 0.000 0.000 0.276 44 G C -1.198 173.808 174.900 0.177 0.000 1.207 44 G CA -0.326 44.949 45.100 0.292 0.000 0.803 44 G HN 0.261 nan 8.290 nan 0.000 0.572 45 V N 0.913 120.916 119.914 0.147 0.000 2.655 45 V HA 0.375 4.495 4.120 0.000 0.000 0.301 45 V C -0.018 176.100 176.094 0.040 0.000 1.082 45 V CA -0.747 61.596 62.300 0.072 0.000 0.899 45 V CB 1.461 33.305 31.823 0.036 0.000 1.014 45 V HN 0.867 nan 8.190 nan 0.000 0.429 46 V N 4.866 124.777 119.914 -0.005 0.000 2.493 46 V HA 0.231 4.351 4.120 0.000 0.000 0.292 46 V C 1.069 177.123 176.094 -0.067 0.000 1.016 46 V CA 0.486 62.747 62.300 -0.066 0.000 1.097 46 V CB -0.295 31.402 31.823 -0.209 0.000 0.947 46 V HN 0.877 nan 8.190 nan 0.000 0.479 47 I N 1.835 122.371 120.570 -0.057 0.000 3.443 47 I HA 0.646 4.816 4.170 0.000 0.000 0.277 47 I C 1.155 177.180 176.117 -0.154 0.000 1.169 47 I CA 0.422 61.661 61.300 -0.101 0.000 1.419 47 I CB 0.144 38.110 38.000 -0.057 0.000 1.331 47 I HN 0.597 nan 8.210 nan 0.000 0.458 48 A N 1.371 124.155 122.820 -0.060 0.000 2.261 48 A HA 0.808 5.128 4.320 0.000 0.000 0.323 48 A C -0.886 176.679 177.584 -0.032 0.000 1.107 48 A CA -0.380 51.638 52.037 -0.030 0.000 0.883 48 A CB 1.515 20.603 19.000 0.147 0.000 1.251 48 A HN 0.358 nan 8.150 nan 0.000 0.502 49 I N -0.965 119.599 120.570 -0.009 0.000 2.722 49 I HA 0.350 4.520 4.170 0.000 0.000 0.292 49 I C 0.843 176.980 176.117 0.033 0.000 1.267 49 I CA -0.658 60.642 61.300 0.000 0.000 1.036 49 I CB 1.778 39.766 38.000 -0.021 0.000 1.281 49 I HN 0.983 nan 8.210 nan 0.000 0.423 50 R N 5.011 125.551 120.500 0.067 0.000 0.969 50 R HA 0.022 4.363 4.340 0.000 0.000 0.064 50 R C -0.431 175.904 176.300 0.059 0.000 0.434 50 R CA 0.803 56.940 56.100 0.063 0.000 2.090 50 R CB -0.566 29.805 30.300 0.119 0.000 0.467 50 R HN 0.685 nan 8.270 nan 0.000 0.791 51 N N 0.615 119.358 118.700 0.072 0.000 2.792 51 N HA -0.096 4.644 4.740 0.000 0.000 0.258 51 N C -0.912 174.633 175.510 0.058 0.000 1.118 51 N CA 0.655 53.744 53.050 0.065 0.000 0.672 51 N CB -0.374 38.148 38.487 0.059 0.000 0.913 51 N HN 0.536 nan 8.380 nan 0.000 0.562 52 R N -0.425 120.113 120.500 0.064 0.000 2.486 52 R HA 0.334 4.674 4.340 0.000 0.000 0.388 52 R C 1.215 177.584 176.300 0.115 0.000 0.810 52 R CA 0.441 56.595 56.100 0.090 0.000 1.057 52 R CB 0.072 30.432 30.300 0.100 0.000 1.670 52 R HN 0.636 nan 8.270 nan 0.000 0.551 53 G N 1.294 110.140 108.800 0.077 0.000 2.498 53 G HA2 -0.388 3.572 3.960 0.000 0.000 0.251 53 G HA3 -0.388 3.572 3.960 0.000 0.000 0.251 53 G C 0.775 175.694 174.900 0.032 0.000 1.170 53 G CA 0.096 45.240 45.100 0.072 0.000 0.944 53 G HN 0.196 nan 8.290 nan 0.000 0.567 54 L N 2.046 123.247 121.223 -0.038 0.000 2.051 54 L HA 0.015 4.355 4.340 0.000 0.000 0.214 54 L C 1.634 178.365 176.870 -0.233 0.000 1.076 54 L CA 2.564 57.382 54.840 -0.036 0.000 0.758 54 L CB -0.887 40.978 42.059 -0.324 0.000 0.890 54 L HN 0.634 nan 8.230 nan 0.000 0.433 55 H N 0.161 119.236 119.070 0.009 0.000 2.668 55 H HA 0.552 5.108 4.556 0.000 0.000 0.303 55 H C -0.229 175.042 175.328 -0.094 0.000 1.074 55 H CA -0.048 55.973 56.048 -0.045 0.000 1.406 55 H CB 0.622 30.371 29.762 -0.022 0.000 1.442 55 H HN 0.165 nan 8.280 nan 0.000 0.482 56 S N 0.976 116.637 115.700 -0.065 0.000 2.558 56 S HA 0.647 5.117 4.470 0.000 0.000 0.277 56 S C -0.960 173.533 174.600 -0.179 0.000 1.143 56 S CA -0.597 57.550 58.200 -0.089 0.000 0.865 56 S CB 2.298 65.429 63.200 -0.115 0.000 1.102 56 S HN 0.921 nan 8.310 nan 0.000 0.454 57 A N 0.780 123.495 122.820 -0.176 0.000 2.593 57 A HA 0.929 5.250 4.320 0.000 0.000 0.290 57 A C -0.899 176.542 177.584 -0.238 0.000 1.126 57 A CA -0.757 51.016 52.037 -0.441 0.000 0.695 57 A CB 0.620 19.439 19.000 -0.300 0.000 1.290 57 A HN 0.767 nan 8.150 nan 0.000 0.414 58 F N -0.622 119.300 119.950 -0.046 0.000 2.619 58 F HA 0.271 4.798 4.527 0.000 0.000 0.281 58 F C 0.534 176.259 175.800 -0.126 0.000 1.065 58 F CA 0.255 58.150 58.000 -0.175 0.000 1.304 58 F CB 0.042 38.866 39.000 -0.293 0.000 1.059 58 F HN 0.453 nan 8.300 nan 0.000 0.648 59 T N 2.485 117.030 114.554 -0.016 0.000 1.309 59 T HA -0.043 4.307 4.350 0.000 0.000 0.685 59 T C -0.712 173.994 174.700 0.009 0.000 0.967 59 T CA -0.160 61.901 62.100 -0.065 0.000 3.630 59 T CB -1.447 67.411 68.868 -0.016 0.000 2.070 59 T HN 0.140 nan 8.240 nan 0.000 0.393 60 V N 3.716 123.619 119.914 -0.019 0.000 2.495 60 V HA 0.702 4.822 4.120 0.000 0.000 0.298 60 V C 0.405 176.589 176.094 0.149 0.000 1.031 60 V CA -1.118 61.239 62.300 0.094 0.000 0.871 60 V CB 2.052 34.002 31.823 0.213 0.000 0.988 60 V HN 0.619 nan 8.190 nan 0.000 0.432 61 R N 2.830 123.426 120.500 0.160 0.000 2.312 61 R HA 0.461 4.801 4.340 0.000 0.000 0.311 61 R C 0.372 176.796 176.300 0.208 0.000 1.004 61 R CA -0.262 55.933 56.100 0.158 0.000 0.902 61 R CB 1.735 32.078 30.300 0.072 0.000 1.073 61 R HN 0.912 nan 8.270 nan 0.000 0.457 62 K N 2.087 122.608 120.400 0.202 0.000 2.431 62 K HA 0.264 4.584 4.320 0.000 0.000 0.213 62 K C -0.260 176.351 176.600 0.018 0.000 1.258 62 K CA 0.049 56.391 56.287 0.092 0.000 0.845 62 K CB 0.631 33.092 32.500 -0.065 0.000 1.498 62 K HN 0.534 nan 8.250 nan 0.000 0.451 63 I N 2.102 122.679 120.570 0.011 0.000 6.472 63 I HA -0.261 3.909 4.170 0.000 0.000 0.126 63 I C 0.074 176.172 176.117 -0.032 0.000 1.826 63 I CA -0.402 60.896 61.300 -0.003 0.000 2.037 63 I CB -1.338 36.663 38.000 0.002 0.000 3.494 63 I HN 0.250 nan 8.210 nan 0.000 0.169 64 S N 2.326 117.997 115.700 -0.049 0.000 2.154 64 S HA 0.011 4.481 4.470 0.000 0.000 0.154 64 S C 0.888 175.467 174.600 -0.036 0.000 1.392 64 S CA 0.830 58.992 58.200 -0.063 0.000 2.418 64 S CB -0.009 63.146 63.200 -0.075 0.000 0.325 64 S HN 0.707 nan 8.310 nan 0.000 0.348 65 N N 1.684 120.366 118.700 -0.029 0.000 2.950 65 N HA 0.303 5.043 4.740 0.000 0.000 0.313 65 N C 0.708 176.211 175.510 -0.012 0.000 1.213 65 N CA 0.675 53.714 53.050 -0.018 0.000 1.184 65 N CB -0.696 37.783 38.487 -0.014 0.000 1.454 65 N HN 0.715 nan 8.380 nan 0.000 0.532 66 G N -0.187 108.606 108.800 -0.012 0.000 2.186 66 G HA2 -0.296 3.664 3.960 0.000 0.000 0.266 66 G HA3 -0.296 3.664 3.960 0.000 0.000 0.266 66 G C -0.133 174.765 174.900 -0.004 0.000 0.982 66 G CA 0.101 45.197 45.100 -0.007 0.000 0.670 66 G HN 0.436 nan 8.290 nan 0.000 0.533 67 E N 0.343 120.540 120.200 -0.005 0.000 2.216 67 E HA 0.485 4.835 4.350 0.000 0.000 0.260 67 E C 0.613 177.215 176.600 0.004 0.000 0.880 67 E CA -0.057 56.343 56.400 -0.000 0.000 0.765 67 E CB 1.194 30.895 29.700 0.000 0.000 1.174 67 E HN 0.439 nan 8.360 nan 0.000 0.417 68 G N 1.950 110.755 108.800 0.008 0.000 2.272 68 G HA2 0.274 4.234 3.960 0.000 0.000 0.247 68 G HA3 0.274 4.234 3.960 0.000 0.000 0.247 68 G C 0.337 175.255 174.900 0.030 0.000 1.272 68 G CA -0.068 45.042 45.100 0.018 0.000 0.921 68 G HN 0.234 nan 8.290 nan 0.000 0.495 69 V N 0.348 120.295 119.914 0.055 0.000 2.815 69 V HA 0.869 4.989 4.120 0.000 0.000 0.314 69 V C -0.451 175.724 176.094 0.135 0.000 1.064 69 V CA -1.302 61.053 62.300 0.091 0.000 0.952 69 V CB 2.150 34.044 31.823 0.119 0.000 1.020 69 V HN 0.765 nan 8.190 nan 0.000 0.439 70 E N 1.989 122.246 120.200 0.096 0.000 2.278 70 E HA 0.601 4.951 4.350 0.000 0.000 0.272 70 E C -1.182 175.371 176.600 -0.079 0.000 0.890 70 E CA -0.815 55.608 56.400 0.039 0.000 0.770 70 E CB 2.279 31.980 29.700 0.002 0.000 1.212 70 E HN 0.869 nan 8.360 nan 0.000 0.415 71 R N 3.125 123.470 120.500 -0.259 0.000 2.621 71 R HA 0.452 4.792 4.340 0.000 0.000 0.292 71 R C -1.324 174.565 176.300 -0.685 0.000 0.969 71 R CA -0.700 55.053 56.100 -0.578 0.000 0.887 71 R CB 1.611 31.282 30.300 -1.047 0.000 1.180 71 R HN 0.310 nan 8.270 nan 0.000 0.450 72 V N 1.998 121.555 119.914 -0.595 0.000 2.294 72 V HA 0.517 4.637 4.120 0.000 0.000 0.272 72 V C -0.533 175.210 176.094 -0.585 0.000 1.027 72 V CA -0.806 61.203 62.300 -0.485 0.000 0.823 72 V CB 0.134 31.787 31.823 -0.283 0.000 1.030 72 V HN 0.482 nan 8.190 nan 0.000 0.457 73 F N 2.677 122.340 119.950 -0.478 0.000 2.382 73 F HA 0.497 5.024 4.527 0.000 0.000 0.331 73 F C 1.140 176.558 175.800 -0.636 0.000 1.121 73 F CA -0.253 57.423 58.000 -0.540 0.000 1.183 73 F CB 0.998 39.648 39.000 -0.584 0.000 1.207 73 F HN 0.405 nan 8.300 nan 0.000 0.555 74 Q N 1.836 121.532 119.800 -0.174 0.000 2.901 74 Q HA 0.071 4.411 4.340 0.000 0.000 0.265 74 Q C 1.450 177.378 176.000 -0.119 0.000 1.263 74 Q CA -0.041 55.662 55.803 -0.167 0.000 1.088 74 Q CB 0.457 29.155 28.738 -0.065 0.000 1.339 74 Q HN 0.959 nan 8.270 nan 0.000 0.546 75 T N 0.943 115.371 114.554 -0.210 0.000 2.802 75 T HA -0.269 4.081 4.350 0.000 0.000 0.240 75 T C 0.802 175.611 174.700 0.182 0.000 1.158 75 T CA 2.022 64.210 62.100 0.148 0.000 1.120 75 T CB -0.080 68.897 68.868 0.181 0.000 0.809 75 T HN 0.575 nan 8.240 nan 0.000 0.494 76 H N 0.637 119.735 119.070 0.047 0.000 2.704 76 H HA 0.573 5.129 4.556 0.000 0.000 0.315 76 H C 0.323 175.634 175.328 -0.029 0.000 1.117 76 H CA -0.129 55.919 56.048 0.000 0.000 1.129 76 H CB -0.493 29.254 29.762 -0.025 0.000 1.439 76 H HN 0.211 nan 8.280 nan 0.000 0.528 77 S N 1.177 116.921 115.700 0.072 0.000 2.442 77 S HA 0.235 4.705 4.470 0.000 0.000 0.297 77 S C -1.594 172.956 174.600 -0.084 0.000 1.131 77 S CA -1.540 56.662 58.200 0.003 0.000 1.092 77 S CB 1.290 64.493 63.200 0.005 0.000 0.998 77 S HN -0.010 nan 8.310 nan 0.000 0.478 78 P HA -0.136 nan 4.420 nan 0.000 0.219 78 P C 1.246 178.167 177.300 -0.633 0.000 1.144 78 P CA 0.972 63.887 63.100 -0.309 0.000 0.806 78 P CB -0.107 31.472 31.700 -0.201 0.000 0.771 79 V N -4.176 115.502 119.914 -0.393 0.000 3.573 79 V HA -0.000 4.120 4.120 0.000 0.000 0.270 79 V C 1.758 177.684 176.094 -0.279 0.000 1.221 79 V CA 0.926 63.000 62.300 -0.377 0.000 1.163 79 V CB -0.838 30.975 31.823 -0.016 0.000 0.847 79 V HN -0.015 nan 8.190 nan 0.000 0.468 80 V N 0.480 120.255 119.914 -0.233 0.000 2.725 80 V HA 0.019 4.139 4.120 0.000 0.000 0.247 80 V C 1.526 177.501 176.094 -0.200 0.000 1.058 80 V CA 2.098 64.310 62.300 -0.146 0.000 1.080 80 V CB -0.144 31.660 31.823 -0.030 0.000 0.713 80 V HN 0.950 nan 8.190 nan 0.000 0.465 81 D N 0.427 120.654 120.400 -0.288 0.000 3.927 81 D HA -0.252 4.388 4.640 0.000 0.000 0.142 81 D C 0.706 176.929 176.300 -0.128 0.000 0.830 81 D CA 2.111 55.969 54.000 -0.236 0.000 1.091 81 D CB -1.230 39.439 40.800 -0.218 0.000 0.495 81 D HN 0.765 nan 8.370 nan 0.000 0.489 82 S N 0.023 115.665 115.700 -0.097 0.000 2.738 82 S HA 0.635 5.105 4.470 0.000 0.000 0.284 82 S C 0.022 174.559 174.600 -0.105 0.000 1.146 82 S CA -0.244 57.906 58.200 -0.084 0.000 0.997 82 S CB 1.994 65.161 63.200 -0.055 0.000 1.081 82 S HN 1.010 nan 8.310 nan 0.000 0.553 83 I N 0.918 121.417 120.570 -0.119 0.000 2.686 83 I HA 0.295 4.465 4.170 0.000 0.000 0.280 83 I C -0.506 175.518 176.117 -0.155 0.000 1.322 83 I CA -0.002 61.209 61.300 -0.148 0.000 1.107 83 I CB 1.158 39.032 38.000 -0.211 0.000 1.366 83 I HN 0.814 nan 8.210 nan 0.000 0.443 84 S N 3.780 119.424 115.700 -0.093 0.000 2.546 84 S HA 0.558 5.028 4.470 0.000 0.000 0.265 84 S C 0.471 175.029 174.600 -0.070 0.000 1.190 84 S CA 0.548 58.702 58.200 -0.078 0.000 1.014 84 S CB 1.716 64.896 63.200 -0.034 0.000 1.087 84 S HN 0.687 nan 8.310 nan 0.000 0.525 85 V N -0.688 119.205 119.914 -0.036 0.000 3.161 85 V HA 0.304 4.424 4.120 0.000 0.000 0.228 85 V C 0.832 176.939 176.094 0.022 0.000 1.415 85 V CA 1.204 63.502 62.300 -0.003 0.000 1.285 85 V CB -0.605 31.200 31.823 -0.031 0.000 1.100 85 V HN 0.919 nan 8.190 nan 0.000 0.478 86 K N 0.698 121.103 120.400 0.008 0.000 10.031 86 K HA -0.271 4.049 4.320 0.000 0.000 0.514 86 K C 0.749 177.358 176.600 0.016 0.000 0.374 86 K CA 2.529 58.824 56.287 0.015 0.000 1.951 86 K CB -0.874 31.642 32.500 0.026 0.000 0.736 86 K HN 0.687 nan 8.250 nan 0.000 1.121 87 R N 0.585 121.100 120.500 0.026 0.000 2.535 87 R HA 0.311 4.651 4.340 0.000 0.000 0.274 87 R C -1.484 174.835 176.300 0.032 0.000 1.090 87 R CA -0.749 55.365 56.100 0.024 0.000 0.930 87 R CB 1.125 31.439 30.300 0.023 0.000 1.223 87 R HN 0.300 nan 8.270 nan 0.000 0.441 88 R N 2.152 122.668 120.500 0.027 0.000 2.474 88 R HA 0.725 5.065 4.340 0.000 0.000 0.295 88 R C -0.563 175.753 176.300 0.026 0.000 0.980 88 R CA -0.849 55.270 56.100 0.032 0.000 0.934 88 R CB 2.041 32.358 30.300 0.027 0.000 1.101 88 R HN 0.581 nan 8.270 nan 0.000 0.469 89 G N 0.391 109.207 108.800 0.027 0.000 2.574 89 G HA2 0.576 4.536 3.960 0.000 0.000 0.299 89 G HA3 0.576 4.536 3.960 0.000 0.000 0.299 89 G C -1.335 173.579 174.900 0.025 0.000 1.298 89 G CA -1.056 44.059 45.100 0.024 0.000 0.952 89 G HN 0.749 nan 8.290 nan 0.000 0.477 90 A N 0.321 123.156 122.820 0.025 0.000 2.354 90 A HA 0.592 4.912 4.320 0.000 0.000 0.281 90 A C 0.561 178.167 177.584 0.036 0.000 1.174 90 A CA -0.317 51.735 52.037 0.026 0.000 0.828 90 A CB 0.992 20.005 19.000 0.022 0.000 1.099 90 A HN 0.850 nan 8.150 nan 0.000 0.516 91 V N 2.612 122.548 119.914 0.038 0.000 2.996 91 V HA 0.258 4.378 4.120 0.000 0.000 0.235 91 V C 1.272 177.395 176.094 0.048 0.000 1.205 91 V CA 0.690 63.027 62.300 0.061 0.000 1.225 91 V CB -0.509 31.352 31.823 0.063 0.000 0.995 91 V HN 1.088 nan 8.190 nan 0.000 0.484 92 R N 0.565 121.079 120.500 0.024 0.000 3.305 92 R HA -0.193 4.147 4.340 0.000 0.000 0.268 92 R C -0.441 175.854 176.300 -0.008 0.000 1.087 92 R CA 0.774 56.876 56.100 0.003 0.000 0.725 92 R CB -0.963 29.334 30.300 -0.005 0.000 1.233 92 R HN 0.460 nan 8.270 nan 0.000 0.416 93 K N -1.880 118.522 120.400 0.002 0.000 2.672 93 K HA 0.630 4.950 4.320 0.000 0.000 0.295 93 K C -0.539 176.053 176.600 -0.013 0.000 1.042 93 K CA 0.084 56.365 56.287 -0.009 0.000 0.869 93 K CB 0.993 33.507 32.500 0.023 0.000 1.541 93 K HN 0.073 nan 8.250 nan 0.000 0.396 94 A N 0.498 123.296 122.820 -0.037 0.000 2.127 94 A HA 0.382 4.702 4.320 0.000 0.000 0.204 94 A C -0.511 177.003 177.584 -0.117 0.000 1.243 94 A CA 0.608 52.614 52.037 -0.053 0.000 0.887 94 A CB 0.208 19.186 19.000 -0.037 0.000 0.933 94 A HN 0.262 nan 8.150 nan 0.000 0.479 95 K N 0.103 120.395 120.400 -0.181 0.000 2.579 95 K HA 0.591 4.911 4.320 0.000 0.000 0.250 95 K C -1.299 175.075 176.600 -0.376 0.000 0.952 95 K CA -0.104 55.903 56.287 -0.468 0.000 0.857 95 K CB 1.475 33.553 32.500 -0.703 0.000 1.123 95 K HN 0.065 nan 8.250 nan 0.000 0.433 96 L N 4.286 125.311 121.223 -0.331 0.000 2.865 96 L HA 0.278 4.618 4.340 0.000 0.000 0.233 96 L C 0.196 176.927 176.870 -0.232 0.000 1.320 96 L CA 0.208 54.950 54.840 -0.164 0.000 1.225 96 L CB -0.727 41.187 42.059 -0.242 0.000 1.542 96 L HN 0.735 nan 8.230 nan 0.000 0.432 97 Y N -1.354 118.986 120.300 0.066 0.000 2.509 97 Y HA -0.212 4.339 4.550 0.000 0.000 0.293 97 Y C 1.639 177.551 175.900 0.020 0.000 1.133 97 Y CA 0.060 58.170 58.100 0.018 0.000 1.283 97 Y CB -0.274 38.216 38.460 0.049 0.000 1.001 97 Y HN 0.508 nan 8.280 nan 0.000 0.555 98 Y N -2.159 118.205 120.300 0.106 0.000 2.506 98 Y HA 0.108 4.659 4.550 0.000 0.000 0.335 98 Y C 0.968 176.897 175.900 0.048 0.000 1.218 98 Y CA -0.178 57.962 58.100 0.065 0.000 1.260 98 Y CB -0.573 37.906 38.460 0.033 0.000 1.085 98 Y HN 0.083 nan 8.280 nan 0.000 0.495 99 L N -0.136 120.911 121.223 -0.294 0.000 2.701 99 L HA 0.257 4.597 4.340 0.000 0.000 0.238 99 L C 1.452 178.270 176.870 -0.086 0.000 1.106 99 L CA 0.309 54.985 54.840 -0.274 0.000 0.898 99 L CB -0.195 41.655 42.059 -0.349 0.000 1.188 99 L HN 0.204 nan 8.230 nan 0.000 0.508 100 R N 1.075 121.563 120.500 -0.020 0.000 2.339 100 R HA -0.048 4.292 4.340 0.000 0.000 0.199 100 R C -0.176 176.130 176.300 0.010 0.000 1.018 100 R CA 0.456 56.561 56.100 0.008 0.000 1.036 100 R CB -0.072 30.245 30.300 0.028 0.000 0.899 100 R HN 0.287 nan 8.270 nan 0.000 0.473 101 E N -0.722 119.484 120.200 0.011 0.000 3.626 101 E HA 0.268 4.618 4.350 0.000 0.000 0.245 101 E C -0.034 176.578 176.600 0.020 0.000 1.236 101 E CA -0.251 56.162 56.400 0.021 0.000 1.072 101 E CB 0.877 30.600 29.700 0.039 0.000 1.309 101 E HN -0.082 nan 8.360 nan 0.000 0.400 102 R N -0.231 120.272 120.500 0.004 0.000 5.072 102 R HA 0.400 4.740 4.340 0.000 0.000 0.116 102 R C -0.197 176.105 176.300 0.003 0.000 1.152 102 R CA 0.576 56.678 56.100 0.004 0.000 0.887 102 R CB -0.165 30.123 30.300 -0.019 0.000 1.367 102 R HN 0.310 nan 8.270 nan 0.000 0.403 103 T N 0.174 114.725 114.554 -0.005 0.000 0.541 103 T HA -0.095 4.255 4.350 0.000 0.000 0.774 103 T C 0.445 175.146 174.700 0.001 0.000 0.992 103 T CA 0.282 62.381 62.100 -0.002 0.000 4.077 103 T CB -0.818 68.052 68.868 0.003 0.000 2.303 103 T HN 0.682 nan 8.240 nan 0.000 0.398 104 G N 0.870 109.671 108.800 0.002 0.000 2.497 104 G HA2 0.169 4.130 3.960 0.000 0.000 0.228 104 G HA3 0.169 4.130 3.960 0.000 0.000 0.228 104 G C 0.905 175.809 174.900 0.007 0.000 1.190 104 G CA 0.881 45.983 45.100 0.004 0.000 0.857 104 G HN 1.115 nan 8.290 nan 0.000 0.526 105 K N -0.192 120.213 120.400 0.009 0.000 3.870 105 K HA -0.330 3.990 4.320 0.000 0.000 0.370 105 K C 1.994 178.604 176.600 0.017 0.000 0.607 105 K CA 2.519 58.814 56.287 0.012 0.000 1.617 105 K CB -1.776 30.731 32.500 0.011 0.000 1.221 105 K HN 1.107 nan 8.250 nan 0.000 0.485 106 A N -0.030 122.800 122.820 0.016 0.000 2.014 106 A HA 0.461 4.781 4.320 0.000 0.000 0.210 106 A C 2.027 179.624 177.584 0.021 0.000 1.188 106 A CA 1.278 53.329 52.037 0.025 0.000 0.731 106 A CB 0.023 19.038 19.000 0.025 0.000 0.858 106 A HN 0.398 nan 8.150 nan 0.000 0.464 107 A N -0.066 122.757 122.820 0.004 0.000 2.218 107 A HA 0.198 4.518 4.320 0.000 0.000 0.209 107 A C 1.107 178.684 177.584 -0.011 0.000 1.168 107 A CA -0.348 51.678 52.037 -0.019 0.000 0.804 107 A CB -0.233 18.751 19.000 -0.026 0.000 0.834 107 A HN 0.464 nan 8.150 nan 0.000 0.482 108 R N 0.168 120.672 120.500 0.006 0.000 2.583 108 R HA 0.229 4.569 4.340 0.000 0.000 0.274 108 R C -0.557 175.754 176.300 0.019 0.000 0.998 108 R CA 0.634 56.741 56.100 0.011 0.000 1.081 108 R CB -0.046 30.264 30.300 0.016 0.000 0.940 108 R HN 0.563 nan 8.270 nan 0.000 0.413 109 I N -0.850 119.730 120.570 0.017 0.000 2.468 109 I HA 0.349 4.519 4.170 0.000 0.000 0.285 109 I C -0.968 175.163 176.117 0.024 0.000 1.039 109 I CA -1.420 59.895 61.300 0.025 0.000 1.074 109 I CB 1.881 39.891 38.000 0.017 0.000 1.228 109 I HN 0.151 nan 8.210 nan 0.000 0.436 110 K N 4.846 125.262 120.400 0.028 0.000 2.453 110 K HA 0.096 4.416 4.320 0.000 0.000 0.280 110 K C 0.144 176.756 176.600 0.021 0.000 1.045 110 K CA 0.131 56.432 56.287 0.022 0.000 1.059 110 K CB 0.093 32.606 32.500 0.022 0.000 0.901 110 K HN 0.725 nan 8.250 nan 0.000 0.475 111 E N 1.958 122.168 120.200 0.018 0.000 2.485 111 E HA -0.130 4.220 4.350 0.000 0.000 0.266 111 E C 0.883 177.493 176.600 0.017 0.000 1.137 111 E CA 0.018 56.428 56.400 0.017 0.000 1.010 111 E CB 0.352 30.060 29.700 0.014 0.000 0.986 111 E HN 0.478 nan 8.360 nan 0.000 0.460 112 R N 1.319 121.829 120.500 0.017 0.000 2.107 112 R HA -0.018 4.322 4.340 0.000 0.000 0.223 112 R C 0.159 176.466 176.300 0.012 0.000 1.138 112 R CA 1.294 57.403 56.100 0.016 0.000 0.900 112 R CB -0.608 29.702 30.300 0.016 0.000 0.814 112 R HN 0.738 nan 8.270 nan 0.000 0.437 113 L N 0.438 121.667 121.223 0.010 0.000 2.883 113 L HA -0.242 4.098 4.340 0.000 0.000 0.559 113 L C -1.518 175.356 176.870 0.006 0.000 1.001 113 L CA 0.675 55.520 54.840 0.007 0.000 1.291 113 L CB -0.563 41.501 42.059 0.007 0.000 1.557 113 L HN 0.729 nan 8.230 nan 0.000 0.761 114 N N 0.000 118.703 118.700 0.004 0.000 1.763 114 N HA 0.000 4.740 4.740 0.000 0.000 0.220 114 N CA 0.000 53.052 53.050 0.003 0.000 0.885 114 N CB 0.000 38.489 38.487 0.003 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667