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 2vhm_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 0.000 174.603 174.600 0.005 0.000 1.055 1 S CA 0.000 58.203 58.200 0.004 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 N N 1.332 120.035 118.700 0.006 0.000 2.395 2 N HA 0.289 5.029 4.740 0.000 0.000 0.175 2 N C 0.846 176.362 175.510 0.009 0.000 1.029 2 N CA 1.091 54.145 53.050 0.007 0.000 0.897 2 N CB 0.119 38.610 38.487 0.007 0.000 0.991 2 N HN 0.598 nan 8.380 nan 0.000 0.441 3 I N -0.282 120.293 120.570 0.009 0.000 4.219 3 I HA 0.212 4.382 4.170 0.000 0.000 0.329 3 I C 0.641 176.765 176.117 0.010 0.000 1.427 3 I CA 0.104 61.411 61.300 0.011 0.000 1.151 3 I CB 0.418 38.426 38.000 0.012 0.000 1.369 3 I HN 0.007 nan 8.210 nan 0.000 0.521 4 I N 0.206 120.781 120.570 0.008 0.000 3.570 4 I HA 0.130 4.301 4.170 0.000 0.000 0.270 4 I C 1.811 177.931 176.117 0.005 0.000 1.162 4 I CA 0.117 61.421 61.300 0.007 0.000 1.413 4 I CB -0.106 37.897 38.000 0.006 0.000 1.437 4 I HN -0.054 nan 8.210 nan 0.000 0.457 5 K N 1.142 121.544 120.400 0.003 0.000 2.432 5 K HA 0.010 4.330 4.320 0.000 0.000 0.196 5 K C 1.392 177.992 176.600 0.000 0.000 1.038 5 K CA 0.808 57.096 56.287 0.001 0.000 0.986 5 K CB -0.222 32.278 32.500 0.000 0.000 0.782 5 K HN 0.314 nan 8.250 nan 0.000 0.485 6 Q N -0.096 119.706 119.800 0.003 0.000 2.319 6 Q HA 0.172 4.512 4.340 0.000 0.000 0.202 6 Q C 1.509 177.512 176.000 0.006 0.000 0.896 6 Q CA 0.002 55.807 55.803 0.003 0.000 0.942 6 Q CB 0.228 28.970 28.738 0.006 0.000 1.083 6 Q HN 0.067 nan 8.270 nan 0.000 0.510 7 L N 0.543 121.770 121.223 0.007 0.000 2.068 7 L HA -0.031 4.309 4.340 0.000 0.000 0.204 7 L C 0.857 177.734 176.870 0.010 0.000 1.076 7 L CA 1.497 56.343 54.840 0.010 0.000 0.753 7 L CB 0.069 42.134 42.059 0.010 0.000 0.910 7 L HN 0.049 nan 8.230 nan 0.000 0.439 8 E N -0.336 119.867 120.200 0.006 0.000 2.495 8 E HA -0.157 4.193 4.350 0.000 0.000 0.204 8 E C 1.477 178.080 176.600 0.005 0.000 1.163 8 E CA 0.365 56.769 56.400 0.006 0.000 0.922 8 E CB -0.195 29.506 29.700 0.003 0.000 0.918 8 E HN 0.637 nan 8.360 nan 0.000 0.537 9 Q N -0.145 119.658 119.800 0.006 0.000 2.514 9 Q HA 0.006 4.346 4.340 0.000 0.000 0.208 9 Q C 1.572 177.588 176.000 0.027 0.000 0.938 9 Q CA 0.506 56.313 55.803 0.008 0.000 0.892 9 Q CB 0.153 28.884 28.738 -0.011 0.000 1.050 9 Q HN 0.394 nan 8.270 nan 0.000 0.595 10 E N 1.321 121.538 120.200 0.029 0.000 2.418 10 E HA -0.183 4.167 4.350 0.000 0.000 0.197 10 E C 1.424 178.043 176.600 0.033 0.000 1.026 10 E CA 0.932 57.355 56.400 0.039 0.000 0.862 10 E CB -0.013 29.709 29.700 0.037 0.000 0.799 10 E HN 0.367 nan 8.360 nan 0.000 0.518 11 Q N -0.557 119.258 119.800 0.025 0.000 2.384 11 Q HA 0.167 4.507 4.340 0.000 0.000 0.207 11 Q C 1.809 177.823 176.000 0.023 0.000 0.904 11 Q CA 0.396 56.213 55.803 0.022 0.000 0.933 11 Q CB 0.219 28.967 28.738 0.017 0.000 1.077 11 Q HN 0.098 nan 8.270 nan 0.000 0.522 12 M N 0.121 119.737 119.600 0.026 0.000 2.553 12 M HA 0.179 4.659 4.480 0.000 0.000 0.255 12 M C 0.215 176.536 176.300 0.035 0.000 1.181 12 M CA 0.785 56.101 55.300 0.027 0.000 1.210 12 M CB 0.427 33.042 32.600 0.025 0.000 1.280 12 M HN -0.025 nan 8.290 nan 0.000 0.495 13 K N 2.217 122.646 120.400 0.047 0.000 2.229 13 K HA 0.155 4.475 4.320 0.000 0.000 0.247 13 K C 0.040 176.669 176.600 0.048 0.000 1.117 13 K CA 0.129 56.451 56.287 0.058 0.000 1.036 13 K CB 0.328 32.888 32.500 0.100 0.000 1.654 13 K HN 0.365 nan 8.250 nan 0.000 0.405 14 Q N 1.800 121.621 119.800 0.035 0.000 2.186 14 Q HA 0.035 4.375 4.340 0.000 0.000 0.241 14 Q C -0.580 175.436 176.000 0.027 0.000 0.849 14 Q CA -0.234 55.588 55.803 0.032 0.000 1.053 14 Q CB 0.514 29.272 28.738 0.035 0.000 1.146 14 Q HN 0.363 nan 8.270 nan 0.000 0.475 15 D N 0.356 120.764 120.400 0.014 0.000 2.169 15 D HA 0.081 4.721 4.640 0.000 0.000 0.253 15 D C 0.022 176.330 176.300 0.013 0.000 1.257 15 D CA 0.218 54.224 54.000 0.010 0.000 0.976 15 D CB 0.487 41.287 40.800 -0.001 0.000 1.195 15 D HN 0.082 nan 8.370 nan 0.000 0.534 16 V N -3.275 116.650 119.914 0.018 0.000 2.735 16 V HA 0.268 4.388 4.120 0.000 0.000 0.276 16 V C -2.547 173.576 176.094 0.049 0.000 1.083 16 V CA -1.055 61.289 62.300 0.073 0.000 0.923 16 V CB 1.397 33.322 31.823 0.171 0.000 1.053 16 V HN 0.320 nan 8.190 nan 0.000 0.471 17 P HA 0.240 nan 4.420 nan 0.000 0.210 17 P C 0.960 178.294 177.300 0.058 0.000 1.173 17 P CA 1.997 65.095 63.100 -0.004 0.000 0.898 17 P CB 0.425 32.078 31.700 -0.079 0.000 0.758 18 S N -4.788 110.968 115.700 0.093 0.000 2.298 18 S HA 0.117 4.587 4.470 0.000 0.000 0.249 18 S C 0.537 175.298 174.600 0.267 0.000 0.952 18 S CA -0.135 58.154 58.200 0.149 0.000 1.557 18 S CB -0.976 62.269 63.200 0.075 0.000 1.218 18 S HN -0.098 nan 8.310 nan 0.000 0.613 19 F N 1.073 120.992 119.950 -0.051 0.000 2.945 19 F HA -0.176 4.351 4.527 0.000 0.000 0.334 19 F C 0.960 176.721 175.800 -0.065 0.000 0.683 19 F CA 1.397 59.356 58.000 -0.069 0.000 1.044 19 F CB -0.927 38.041 39.000 -0.053 0.000 1.478 19 F HN 0.444 nan 8.300 nan 0.000 0.324 20 R N -0.836 119.723 120.500 0.098 0.000 2.499 20 R HA 0.335 4.675 4.340 0.000 0.000 0.252 20 R C -2.942 173.405 176.300 0.079 0.000 1.309 20 R CA -1.120 55.029 56.100 0.082 0.000 1.425 20 R CB 0.144 30.502 30.300 0.096 0.000 1.392 20 R HN -0.237 nan 8.270 nan 0.000 0.766 21 P HA 0.201 nan 4.420 nan 0.000 0.267 21 P C 0.050 177.480 177.300 0.217 0.000 1.328 21 P CA 0.183 63.341 63.100 0.096 0.000 0.990 21 P CB 0.962 32.699 31.700 0.061 0.000 1.168 22 G N 2.453 111.340 108.800 0.145 0.000 4.232 22 G HA2 0.243 4.203 3.960 0.000 0.000 0.304 22 G HA3 0.243 4.203 3.960 0.000 0.000 0.304 22 G C -0.781 174.090 174.900 -0.049 0.000 1.295 22 G CA -0.281 44.891 45.100 0.120 0.000 1.398 22 G HN 0.288 nan 8.290 nan 0.000 0.571 23 D N 0.512 120.835 120.400 -0.127 0.000 10.787 23 D HA -0.202 4.438 4.640 0.000 0.000 0.342 23 D C 1.332 177.583 176.300 -0.082 0.000 3.034 23 D CA 2.032 55.937 54.000 -0.158 0.000 2.628 23 D CB -0.120 40.523 40.800 -0.261 0.000 1.130 23 D HN 0.665 nan 8.370 nan 0.000 0.907 24 T N -2.348 112.168 114.554 -0.064 0.000 7.679 24 T HA -0.252 4.098 4.350 0.000 0.000 0.300 24 T C 0.773 175.457 174.700 -0.026 0.000 2.098 24 T CA 0.858 62.933 62.100 -0.042 0.000 3.313 24 T CB -1.323 67.519 68.868 -0.042 0.000 1.898 24 T HN 0.461 nan 8.240 nan 0.000 1.144 25 V N 2.736 122.637 119.914 -0.021 0.000 2.165 25 V HA 0.012 4.132 4.120 0.000 0.000 0.233 25 V C 1.238 177.325 176.094 -0.010 0.000 1.424 25 V CA 0.819 63.116 62.300 -0.006 0.000 1.454 25 V CB -0.804 31.024 31.823 0.008 0.000 1.497 25 V HN 0.523 nan 8.190 nan 0.000 0.494 26 E N 1.776 121.966 120.200 -0.015 0.000 3.265 26 E HA -0.010 4.340 4.350 0.000 0.000 0.262 26 E C 0.391 176.973 176.600 -0.030 0.000 1.480 26 E CA -0.136 56.249 56.400 -0.024 0.000 1.548 26 E CB 0.128 29.814 29.700 -0.024 0.000 1.330 26 E HN 0.568 nan 8.360 nan 0.000 0.431 27 V N 1.437 121.338 119.914 -0.022 0.000 2.529 27 V HA -0.035 4.085 4.120 0.000 0.000 0.292 27 V C 0.432 176.493 176.094 -0.056 0.000 1.028 27 V CA -0.597 61.696 62.300 -0.012 0.000 1.074 27 V CB 0.669 32.501 31.823 0.015 0.000 0.958 27 V HN 0.172 nan 8.190 nan 0.000 0.481 28 K N 5.650 126.004 120.400 -0.076 0.000 2.255 28 K HA 0.033 4.353 4.320 0.000 0.000 0.269 28 K C 0.018 176.546 176.600 -0.121 0.000 1.158 28 K CA 0.367 56.509 56.287 -0.242 0.000 1.155 28 K CB 0.256 32.508 32.500 -0.413 0.000 0.889 28 K HN 0.686 nan 8.250 nan 0.000 0.440 29 V N 5.089 124.912 119.914 -0.152 0.000 2.248 29 V HA -0.020 4.100 4.120 0.000 0.000 0.309 29 V C 0.169 176.243 176.094 -0.033 0.000 1.722 29 V CA -0.756 61.501 62.300 -0.072 0.000 1.693 29 V CB -1.294 30.433 31.823 -0.161 0.000 1.470 29 V HN 0.556 nan 8.190 nan 0.000 0.518 30 W N 1.119 122.385 121.300 -0.057 0.000 2.549 30 W HA 0.164 4.824 4.660 0.000 0.000 0.343 30 W C 0.146 176.646 176.519 -0.032 0.000 1.278 30 W CA 0.280 57.614 57.345 -0.017 0.000 1.277 30 W CB -0.182 29.246 29.460 -0.054 0.000 1.249 30 W HN 0.132 nan 8.180 nan 0.000 0.572 31 V N 5.866 125.888 119.914 0.180 0.000 2.409 31 V HA 0.011 4.131 4.120 0.000 0.000 0.290 31 V C 0.810 177.020 176.094 0.192 0.000 1.017 31 V CA -0.794 61.578 62.300 0.120 0.000 0.841 31 V CB 1.343 33.168 31.823 0.005 0.000 1.003 31 V HN 0.536 nan 8.190 nan 0.000 0.426 32 V N 3.036 123.065 119.914 0.191 0.000 2.409 32 V HA -0.348 3.772 4.120 0.000 0.000 0.261 32 V C 1.860 178.057 176.094 0.173 0.000 1.099 32 V CA 2.801 65.229 62.300 0.213 0.000 1.100 32 V CB -0.906 31.000 31.823 0.138 0.000 0.677 32 V HN 1.202 nan 8.190 nan 0.000 0.460 33 E N -1.652 118.633 120.200 0.142 0.000 3.948 33 E HA -0.351 3.999 4.350 0.000 0.000 0.200 33 E C 1.137 177.797 176.600 0.100 0.000 1.198 33 E CA 1.879 58.360 56.400 0.135 0.000 2.232 33 E CB -1.622 28.158 29.700 0.133 0.000 1.824 33 E HN 0.838 nan 8.360 nan 0.000 0.346 34 G N 0.256 109.107 108.800 0.085 0.000 1.849 34 G HA2 0.208 4.168 3.960 0.000 0.000 0.066 34 G HA3 0.208 4.168 3.960 0.000 0.000 0.066 34 G C 0.095 175.023 174.900 0.045 0.000 0.986 34 G CA 0.837 45.973 45.100 0.060 0.000 1.081 34 G HN 1.442 nan 8.290 nan 0.000 0.306 35 S N -0.196 115.525 115.700 0.035 0.000 3.223 35 S HA -0.035 4.435 4.470 0.000 0.000 0.856 35 S C 0.058 174.669 174.600 0.018 0.000 1.079 35 S CA 1.603 59.816 58.200 0.022 0.000 1.166 35 S CB -0.523 62.686 63.200 0.015 0.000 0.818 35 S HN 0.863 nan 8.310 nan 0.000 0.256 36 K N 1.651 122.059 120.400 0.012 0.000 2.400 36 K HA 0.583 4.903 4.320 0.000 0.000 0.249 36 K C 0.739 177.343 176.600 0.007 0.000 1.069 36 K CA -0.579 55.714 56.287 0.010 0.000 0.965 36 K CB 0.276 32.781 32.500 0.008 0.000 1.365 36 K HN 0.629 nan 8.250 nan 0.000 0.539 37 K N -0.783 119.620 120.400 0.006 0.000 7.952 37 K HA -0.266 4.054 4.320 0.000 0.000 0.482 37 K C 0.732 177.335 176.600 0.005 0.000 0.374 37 K CA 1.965 58.254 56.287 0.004 0.000 1.938 37 K CB -0.903 31.599 32.500 0.002 0.000 0.742 37 K HN 0.676 nan 8.250 nan 0.000 0.896 38 R N -1.192 119.311 120.500 0.006 0.000 4.260 38 R HA 0.564 4.904 4.340 0.000 0.000 0.253 38 R C -1.238 175.067 176.300 0.008 0.000 0.912 38 R CA -0.035 56.070 56.100 0.008 0.000 0.692 38 R CB -0.347 29.957 30.300 0.007 0.000 1.939 38 R HN 0.149 nan 8.270 nan 0.000 0.387 39 L N 1.139 122.367 121.223 0.008 0.000 0.722 39 L HA -0.246 4.094 4.340 0.000 0.000 0.359 39 L C 0.648 177.528 176.870 0.018 0.000 1.004 39 L CA 1.205 56.049 54.840 0.006 0.000 1.220 39 L CB -0.276 41.777 42.059 -0.010 0.000 0.106 39 L HN 0.790 nan 8.230 nan 0.000 0.138 40 Q N 2.850 122.668 119.800 0.030 0.000 2.324 40 Q HA 0.501 4.841 4.340 0.000 0.000 0.207 40 Q C 1.219 177.263 176.000 0.073 0.000 0.928 40 Q CA 0.447 56.288 55.803 0.063 0.000 0.890 40 Q CB 0.298 29.091 28.738 0.091 0.000 1.001 40 Q HN 1.014 nan 8.270 nan 0.000 0.517 41 A N 1.489 124.311 122.820 0.003 0.000 6.458 41 A HA -0.164 4.156 4.320 0.000 0.000 0.279 41 A C -0.331 177.257 177.584 0.007 0.000 2.024 41 A CA 1.228 53.181 52.037 -0.140 0.000 0.770 41 A CB -1.334 17.608 19.000 -0.097 0.000 1.107 41 A HN 0.815 nan 8.150 nan 0.000 0.396 42 F N -3.603 116.414 119.950 0.111 0.000 3.819 42 F HA 0.542 5.069 4.527 0.000 0.000 0.429 42 F C -0.936 174.959 175.800 0.158 0.000 0.922 42 F CA -0.459 57.630 58.000 0.147 0.000 1.630 42 F CB -0.292 38.822 39.000 0.190 0.000 2.537 42 F HN 0.546 nan 8.300 nan 0.000 0.827 43 E N 1.725 122.027 120.200 0.171 0.000 2.231 43 E HA 0.700 5.050 4.350 0.000 0.000 0.277 43 E C 0.109 176.693 176.600 -0.026 0.000 0.999 43 E CA -0.463 55.962 56.400 0.042 0.000 0.827 43 E CB 2.378 32.074 29.700 -0.007 0.000 1.101 43 E HN 0.855 nan 8.360 nan 0.000 0.393 44 G N 0.738 109.423 108.800 -0.192 0.000 2.537 44 G HA2 0.508 4.468 3.960 0.000 0.000 0.323 44 G HA3 0.508 4.468 3.960 0.000 0.000 0.323 44 G C -0.766 173.979 174.900 -0.259 0.000 1.207 44 G CA -0.402 44.530 45.100 -0.280 0.000 0.976 44 G HN 0.307 nan 8.290 nan 0.000 0.487 45 V N -0.232 119.507 119.914 -0.291 0.000 2.713 45 V HA 0.501 4.621 4.120 0.000 0.000 0.307 45 V C -0.057 175.935 176.094 -0.170 0.000 1.052 45 V CA -0.517 61.667 62.300 -0.194 0.000 0.967 45 V CB 1.870 33.578 31.823 -0.193 0.000 1.019 45 V HN 0.509 nan 8.190 nan 0.000 0.459 46 V N 5.032 124.881 119.914 -0.109 0.000 2.483 46 V HA 0.506 4.626 4.120 0.000 0.000 0.295 46 V C 0.023 176.085 176.094 -0.052 0.000 1.035 46 V CA -0.501 61.744 62.300 -0.090 0.000 0.896 46 V CB 1.618 33.391 31.823 -0.082 0.000 0.986 46 V HN 0.569 nan 8.190 nan 0.000 0.447 47 I N 2.313 122.856 120.570 -0.044 0.000 2.664 47 I HA 0.638 4.808 4.170 0.000 0.000 0.308 47 I C 0.867 176.972 176.117 -0.020 0.000 0.984 47 I CA -0.280 61.003 61.300 -0.029 0.000 1.213 47 I CB 1.830 39.814 38.000 -0.028 0.000 1.379 47 I HN 0.771 nan 8.210 nan 0.000 0.501 48 A N 4.805 127.616 122.820 -0.015 0.000 2.084 48 A HA 0.659 4.979 4.320 0.000 0.000 0.211 48 A C 0.321 177.887 177.584 -0.031 0.000 2.280 48 A CA -0.060 51.965 52.037 -0.020 0.000 1.128 48 A CB 0.738 19.731 19.000 -0.012 0.000 1.248 48 A HN 0.611 nan 8.150 nan 0.000 0.624 49 I N -0.991 119.565 120.570 -0.024 0.000 6.459 49 I HA -0.047 4.123 4.170 0.000 0.000 0.311 49 I C -1.905 174.183 176.117 -0.048 0.000 1.843 49 I CA -0.234 61.048 61.300 -0.029 0.000 2.006 49 I CB 0.211 38.193 38.000 -0.030 0.000 3.489 49 I HN 0.598 nan 8.210 nan 0.000 0.218 50 R N 4.250 124.728 120.500 -0.037 0.000 2.585 50 R HA 0.349 4.689 4.340 0.000 0.000 0.288 50 R C -0.470 175.758 176.300 -0.120 0.000 1.194 50 R CA -0.715 55.340 56.100 -0.075 0.000 1.006 50 R CB 1.378 31.655 30.300 -0.038 0.000 1.229 50 R HN 0.737 nan 8.270 nan 0.000 0.412 51 N N 0.898 119.467 118.700 -0.219 0.000 3.117 51 N HA 0.524 5.264 4.740 0.000 0.000 0.332 51 N C -0.927 174.373 175.510 -0.350 0.000 1.385 51 N CA -0.871 52.057 53.050 -0.204 0.000 0.683 51 N CB 0.744 39.166 38.487 -0.108 0.000 1.272 51 N HN 0.395 nan 8.380 nan 0.000 0.522 52 R N -1.077 119.320 120.500 -0.171 0.000 2.943 52 R HA 0.236 4.576 4.340 0.000 0.000 0.276 52 R C -1.315 175.057 176.300 0.120 0.000 1.076 52 R CA -0.479 55.640 56.100 0.033 0.000 0.899 52 R CB -0.207 30.199 30.300 0.176 0.000 1.424 52 R HN 0.730 nan 8.270 nan 0.000 0.344 53 G N 4.268 113.105 108.800 0.061 0.000 2.916 53 G HA2 0.345 4.306 3.960 0.000 0.000 0.280 53 G HA3 0.345 4.306 3.960 0.000 0.000 0.280 53 G C -0.530 174.612 174.900 0.404 0.000 0.758 53 G CA -0.022 45.119 45.100 0.067 0.000 1.993 53 G HN 0.415 nan 8.290 nan 0.000 0.564 54 L N 2.354 123.944 121.223 0.612 0.000 2.464 54 L HA 0.442 4.782 4.340 0.000 0.000 0.266 54 L C -0.702 175.903 176.870 -0.441 0.000 0.965 54 L CA -1.040 53.855 54.840 0.093 0.000 0.833 54 L CB 1.725 43.790 42.059 0.009 0.000 1.296 54 L HN 0.591 nan 8.230 nan 0.000 0.405 55 H N 1.054 119.726 119.070 -0.664 0.000 4.198 55 H HA -0.178 4.378 4.556 0.000 0.000 0.264 55 H C 0.626 175.006 175.328 -1.579 0.000 0.612 55 H CA 0.672 56.242 56.048 -0.798 0.000 0.737 55 H CB -0.223 29.308 29.762 -0.385 0.000 1.170 55 H HN 0.724 nan 8.280 nan 0.000 0.303 56 S N 1.074 116.267 115.700 -0.846 0.000 2.507 56 S HA 0.087 4.557 4.470 0.000 0.000 0.235 56 S C 1.386 175.883 174.600 -0.173 0.000 0.988 56 S CA 0.642 58.551 58.200 -0.486 0.000 0.944 56 S CB 0.005 63.150 63.200 -0.092 0.000 0.762 56 S HN 0.690 nan 8.310 nan 0.000 0.526 57 A N 0.784 123.497 122.820 -0.178 0.000 3.048 57 A HA 0.329 4.649 4.320 0.000 0.000 0.264 57 A C 0.145 177.697 177.584 -0.053 0.000 1.796 57 A CA -0.295 51.710 52.037 -0.053 0.000 1.445 57 A CB -1.137 17.829 19.000 -0.056 0.000 1.074 57 A HN 0.442 nan 8.150 nan 0.000 0.621 58 F N 0.659 120.641 119.950 0.053 0.000 2.716 58 F HA 0.013 4.540 4.527 0.000 0.000 0.301 58 F C 1.336 177.134 175.800 -0.004 0.000 1.210 58 F CA 0.292 58.308 58.000 0.026 0.000 1.422 58 F CB -0.765 38.230 39.000 -0.010 0.000 1.073 58 F HN 0.279 nan 8.300 nan 0.000 0.525 59 T N 1.682 116.300 114.554 0.106 0.000 2.542 59 T HA 0.211 4.561 4.350 0.000 0.000 0.246 59 T C 0.441 175.084 174.700 -0.094 0.000 1.052 59 T CA 0.639 62.673 62.100 -0.109 0.000 1.251 59 T CB -0.510 68.122 68.868 -0.393 0.000 1.031 59 T HN 0.242 nan 8.240 nan 0.000 0.498 60 V N 0.875 120.763 119.914 -0.044 0.000 3.257 60 V HA 0.683 4.803 4.120 0.000 0.000 0.313 60 V C -0.424 175.671 176.094 0.001 0.000 1.630 60 V CA -1.681 60.610 62.300 -0.016 0.000 0.960 60 V CB 1.175 33.014 31.823 0.027 0.000 1.001 60 V HN 0.661 nan 8.190 nan 0.000 0.485 61 R N 0.645 121.140 120.500 -0.008 0.000 1.884 61 R HA -0.078 4.262 4.340 0.000 0.000 0.377 61 R C -0.684 175.631 176.300 0.026 0.000 1.211 61 R CA 0.307 56.409 56.100 0.003 0.000 1.026 61 R CB -0.720 29.590 30.300 0.016 0.000 3.052 61 R HN 0.758 nan 8.270 nan 0.000 0.489 62 K N 3.526 123.934 120.400 0.014 0.000 2.118 62 K HA 0.521 4.841 4.320 0.000 0.000 0.264 62 K C 0.411 177.033 176.600 0.037 0.000 1.000 62 K CA -0.302 56.008 56.287 0.038 0.000 0.929 62 K CB 1.002 33.519 32.500 0.028 0.000 1.021 62 K HN 0.333 nan 8.250 nan 0.000 0.463 63 I N 0.450 121.058 120.570 0.063 0.000 2.569 63 I HA 0.156 4.326 4.170 0.000 0.000 0.290 63 I C -0.601 175.550 176.117 0.057 0.000 1.088 63 I CA -0.600 60.729 61.300 0.049 0.000 1.047 63 I CB 2.244 40.277 38.000 0.055 0.000 1.237 63 I HN 0.304 nan 8.210 nan 0.000 0.421 64 S N 4.383 120.102 115.700 0.031 0.000 2.478 64 S HA 0.486 4.956 4.470 0.000 0.000 0.312 64 S C -0.638 173.974 174.600 0.021 0.000 1.094 64 S CA -0.669 57.549 58.200 0.029 0.000 1.081 64 S CB 1.048 64.259 63.200 0.018 0.000 1.007 64 S HN 0.474 nan 8.310 nan 0.000 0.475 65 N N 1.258 119.975 118.700 0.028 0.000 2.372 65 N HA 0.391 5.131 4.740 0.000 0.000 0.291 65 N C 0.791 176.308 175.510 0.012 0.000 1.024 65 N CA -0.277 52.784 53.050 0.018 0.000 0.873 65 N CB 1.837 40.341 38.487 0.030 0.000 1.206 65 N HN 0.746 nan 8.380 nan 0.000 0.486 66 G N 0.735 109.537 108.800 0.004 0.000 2.838 66 G HA2 -0.068 3.892 3.960 0.000 0.000 0.210 66 G HA3 -0.068 3.892 3.960 0.000 0.000 0.210 66 G C 0.231 175.132 174.900 0.001 0.000 1.153 66 G CA -0.030 45.071 45.100 0.002 0.000 0.778 66 G HN 0.677 nan 8.290 nan 0.000 0.539 67 E N 0.374 120.574 120.200 0.001 0.000 2.338 67 E HA 0.459 4.809 4.350 0.000 0.000 0.272 67 E C 1.106 177.708 176.600 0.002 0.000 1.029 67 E CA -0.185 56.214 56.400 -0.001 0.000 0.872 67 E CB 1.131 30.828 29.700 -0.006 0.000 1.015 67 E HN 0.216 nan 8.360 nan 0.000 0.417 68 G N 2.194 110.994 108.800 0.000 0.000 4.163 68 G HA2 -0.357 3.603 3.960 0.000 0.000 0.300 68 G HA3 -0.357 3.603 3.960 0.000 0.000 0.300 68 G C 0.579 175.480 174.900 0.001 0.000 1.488 68 G CA 0.394 45.495 45.100 0.001 0.000 1.052 68 G HN 0.624 nan 8.290 nan 0.000 0.687 69 V N -0.276 119.640 119.914 0.003 0.000 4.178 69 V HA 0.544 4.664 4.120 0.000 0.000 0.173 69 V C 0.369 176.465 176.094 0.004 0.000 1.265 69 V CA 1.368 63.669 62.300 0.002 0.000 1.269 69 V CB 1.322 33.145 31.823 0.001 0.000 1.466 69 V HN 0.743 nan 8.190 nan 0.000 0.573 70 E N 0.478 120.681 120.200 0.006 0.000 2.642 70 E HA 0.569 4.920 4.350 0.000 0.000 0.284 70 E C -0.042 176.565 176.600 0.012 0.000 1.039 70 E CA -0.125 56.280 56.400 0.008 0.000 0.777 70 E CB 0.620 30.323 29.700 0.006 0.000 1.473 70 E HN 0.366 nan 8.360 nan 0.000 0.388 71 R N -0.169 120.343 120.500 0.019 0.000 4.137 71 R HA -0.123 4.217 4.340 0.000 0.000 0.137 71 R C -0.786 175.543 176.300 0.048 0.000 0.245 71 R CA 0.704 56.821 56.100 0.029 0.000 0.639 71 R CB -1.430 28.884 30.300 0.022 0.000 1.025 71 R HN 0.320 nan 8.270 nan 0.000 0.546 72 V N 0.311 120.252 119.914 0.045 0.000 2.432 72 V HA 0.587 4.707 4.120 0.000 0.000 0.275 72 V C -0.068 176.082 176.094 0.094 0.000 1.043 72 V CA -0.261 62.083 62.300 0.073 0.000 0.925 72 V CB 0.817 32.671 31.823 0.051 0.000 0.985 72 V HN 0.445 nan 8.190 nan 0.000 0.466 73 F N 3.537 123.495 119.950 0.014 0.000 2.404 73 F HA 0.541 5.068 4.527 0.000 0.000 0.345 73 F C 0.656 176.478 175.800 0.036 0.000 1.110 73 F CA -0.148 57.867 58.000 0.025 0.000 1.130 73 F CB 1.574 40.586 39.000 0.020 0.000 1.129 73 F HN 0.462 nan 8.300 nan 0.000 0.500 74 Q N 4.988 124.936 119.800 0.247 0.000 2.788 74 Q HA 0.184 4.524 4.340 0.000 0.000 0.278 74 Q C 0.000 176.229 176.000 0.382 0.000 1.126 74 Q CA -0.350 55.602 55.803 0.249 0.000 1.017 74 Q CB 0.572 29.374 28.738 0.107 0.000 1.219 74 Q HN 0.799 nan 8.270 nan 0.000 0.503 75 T N -1.932 112.925 114.554 0.504 0.000 2.652 75 T HA 0.280 4.630 4.350 0.000 0.000 0.319 75 T C 0.745 175.700 174.700 0.424 0.000 1.029 75 T CA 0.006 62.403 62.100 0.494 0.000 0.990 75 T CB 1.243 70.251 68.868 0.234 0.000 1.098 75 T HN 0.493 nan 8.240 nan 0.000 0.520 76 H N -1.296 117.841 119.070 0.111 0.000 5.287 76 H HA 0.448 5.004 4.556 0.000 0.000 0.095 76 H C 0.694 176.068 175.328 0.077 0.000 1.316 76 H CA -0.412 55.691 56.048 0.093 0.000 0.335 76 H CB 0.821 30.636 29.762 0.089 0.000 1.679 76 H HN 0.589 nan 8.280 nan 0.000 0.137 77 S N -1.187 114.660 115.700 0.244 0.000 1.540 77 S HA 0.051 4.521 4.470 0.000 0.000 0.173 77 S C -2.582 172.089 174.600 0.119 0.000 0.670 77 S CA -0.265 58.019 58.200 0.140 0.000 1.643 77 S CB -0.197 63.086 63.200 0.138 0.000 0.977 77 S HN 0.185 nan 8.310 nan 0.000 0.367 78 P HA 0.355 nan 4.420 nan 0.000 0.281 78 P C -0.444 176.891 177.300 0.057 0.000 1.252 78 P CA -0.094 63.062 63.100 0.092 0.000 0.778 78 P CB 0.644 32.403 31.700 0.098 0.000 0.895 79 V N 3.964 123.903 119.914 0.041 0.000 3.014 79 V HA -0.157 3.963 4.120 0.000 0.000 0.287 79 V C 1.275 177.381 176.094 0.020 0.000 1.114 79 V CA 1.273 63.589 62.300 0.026 0.000 1.259 79 V CB -0.861 30.974 31.823 0.020 0.000 0.794 79 V HN 0.615 nan 8.190 nan 0.000 0.438 80 V N 3.633 123.561 119.914 0.022 0.000 5.951 80 V HA 0.231 4.351 4.120 0.000 0.000 0.980 80 V C -0.849 175.267 176.094 0.037 0.000 2.715 80 V CA 0.489 62.801 62.300 0.019 0.000 4.967 80 V CB 0.180 31.998 31.823 -0.008 0.000 0.414 80 V HN 1.219 nan 8.190 nan 0.000 0.680 81 D N -1.165 119.257 120.400 0.036 0.000 2.855 81 D HA 0.026 4.666 4.640 0.000 0.000 0.247 81 D C -0.769 175.548 176.300 0.029 0.000 1.066 81 D CA -0.022 54.005 54.000 0.044 0.000 0.758 81 D CB 1.082 41.910 40.800 0.046 0.000 2.338 81 D HN -0.014 nan 8.370 nan 0.000 0.460 82 S N 1.653 117.365 115.700 0.021 0.000 2.457 82 S HA 0.224 4.694 4.470 0.000 0.000 0.294 82 S C 1.076 175.687 174.600 0.018 0.000 1.201 82 S CA -0.533 57.655 58.200 -0.020 0.000 1.112 82 S CB -0.758 62.375 63.200 -0.110 0.000 1.018 82 S HN 0.304 nan 8.310 nan 0.000 0.511 83 I N 4.137 124.711 120.570 0.006 0.000 3.227 83 I HA -0.244 3.926 4.170 0.000 0.000 0.332 83 I C 1.902 178.050 176.117 0.051 0.000 1.174 83 I CA 0.415 61.727 61.300 0.021 0.000 1.478 83 I CB 0.094 38.099 38.000 0.008 0.000 1.281 83 I HN 0.820 nan 8.210 nan 0.000 0.542 84 S N 4.778 120.509 115.700 0.052 0.000 2.398 84 S HA -0.195 4.275 4.470 0.000 0.000 0.220 84 S C 1.433 176.093 174.600 0.099 0.000 1.038 84 S CA 1.490 59.736 58.200 0.076 0.000 1.080 84 S CB -0.341 62.881 63.200 0.038 0.000 1.039 84 S HN 0.817 nan 8.310 nan 0.000 0.419 85 V N -0.642 119.310 119.914 0.063 0.000 0.499 85 V HA -0.189 3.931 4.120 0.000 0.000 0.071 85 V C 0.283 176.414 176.094 0.063 0.000 2.785 85 V CA 1.983 64.317 62.300 0.056 0.000 3.791 85 V CB -1.656 30.190 31.823 0.037 0.000 1.149 85 V HN 0.631 nan 8.190 nan 0.000 1.156 86 K N 1.498 121.945 120.400 0.079 0.000 2.363 86 K HA 0.377 4.697 4.320 0.000 0.000 0.240 86 K C 0.300 176.929 176.600 0.047 0.000 1.169 86 K CA -0.421 55.910 56.287 0.073 0.000 1.131 86 K CB 0.251 32.810 32.500 0.099 0.000 1.771 86 K HN 0.503 nan 8.250 nan 0.000 0.380 87 R N 1.453 121.978 120.500 0.041 0.000 2.998 87 R HA -0.032 4.308 4.340 0.000 0.000 0.274 87 R C 1.282 177.598 176.300 0.027 0.000 1.393 87 R CA 0.191 56.310 56.100 0.033 0.000 0.983 87 R CB -0.360 29.961 30.300 0.035 0.000 1.111 87 R HN 0.211 nan 8.270 nan 0.000 0.514 88 R N 0.738 121.250 120.500 0.022 0.000 2.140 88 R HA 0.066 4.406 4.340 0.000 0.000 0.213 88 R C 0.671 176.975 176.300 0.008 0.000 1.059 88 R CA 0.903 57.013 56.100 0.017 0.000 1.000 88 R CB 0.621 30.930 30.300 0.014 0.000 0.910 88 R HN 0.551 nan 8.270 nan 0.000 0.455 89 G N 0.205 109.006 108.800 0.002 0.000 2.487 89 G HA2 0.569 4.529 3.960 0.000 0.000 0.314 89 G HA3 0.569 4.529 3.960 0.000 0.000 0.314 89 G C -0.609 174.288 174.900 -0.005 0.000 1.267 89 G CA -0.355 44.742 45.100 -0.005 0.000 0.937 89 G HN 0.235 nan 8.290 nan 0.000 0.481 90 A N 1.793 124.610 122.820 -0.004 0.000 2.292 90 A HA 0.681 5.001 4.320 0.000 0.000 0.265 90 A C 0.911 178.486 177.584 -0.015 0.000 1.133 90 A CA -0.313 51.722 52.037 -0.003 0.000 0.807 90 A CB 0.181 19.182 19.000 0.001 0.000 1.102 90 A HN 1.112 nan 8.150 nan 0.000 0.502 91 V N -1.014 118.893 119.914 -0.012 0.000 3.432 91 V HA 0.360 4.480 4.120 0.000 0.000 0.304 91 V C 1.132 177.204 176.094 -0.035 0.000 1.107 91 V CA 1.209 63.492 62.300 -0.027 0.000 1.153 91 V CB 0.489 32.306 31.823 -0.009 0.000 1.072 91 V HN 1.075 nan 8.190 nan 0.000 0.485 92 R N -0.464 120.004 120.500 -0.053 0.000 2.399 92 R HA 0.114 4.454 4.340 0.000 0.000 0.084 92 R C -0.211 176.052 176.300 -0.061 0.000 0.516 92 R CA -0.111 55.961 56.100 -0.046 0.000 0.771 92 R CB -0.330 29.945 30.300 -0.042 0.000 1.035 92 R HN 0.727 nan 8.270 nan 0.000 0.539 93 K N 0.167 120.512 120.400 -0.092 0.000 2.379 93 K HA 0.449 4.769 4.320 0.000 0.000 0.284 93 K C 0.456 177.026 176.600 -0.050 0.000 1.044 93 K CA 0.532 56.752 56.287 -0.111 0.000 0.974 93 K CB 1.465 33.836 32.500 -0.214 0.000 0.962 93 K HN 0.259 nan 8.250 nan 0.000 0.474 94 A N 3.464 126.264 122.820 -0.033 0.000 1.995 94 A HA 0.018 4.338 4.320 0.000 0.000 0.200 94 A C 1.812 179.401 177.584 0.009 0.000 1.566 94 A CA 0.166 52.199 52.037 -0.006 0.000 0.895 94 A CB -0.053 18.944 19.000 -0.005 0.000 1.046 94 A HN 0.694 nan 8.150 nan 0.000 0.523 95 K N -0.687 119.717 120.400 0.007 0.000 2.459 95 K HA 0.283 4.603 4.320 0.000 0.000 0.193 95 K C 0.005 176.633 176.600 0.047 0.000 1.030 95 K CA 0.089 56.393 56.287 0.028 0.000 1.026 95 K CB -0.439 32.077 32.500 0.026 0.000 0.809 95 K HN 0.276 nan 8.250 nan 0.000 0.504 96 L N -0.479 120.745 121.223 0.003 0.000 0.664 96 L HA -0.328 4.012 4.340 0.000 0.000 0.356 96 L C -0.622 176.273 176.870 0.042 0.000 1.055 96 L CA 0.900 55.729 54.840 -0.018 0.000 1.223 96 L CB -0.746 41.391 42.059 0.130 0.000 0.112 96 L HN 0.228 nan 8.230 nan 0.000 0.104 97 Y N 0.684 121.005 120.300 0.035 0.000 3.214 97 Y HA 0.062 4.612 4.550 0.000 0.000 0.351 97 Y C 0.283 176.248 175.900 0.107 0.000 1.262 97 Y CA 1.227 59.310 58.100 -0.029 0.000 1.541 97 Y CB -0.423 37.972 38.460 -0.109 0.000 1.211 97 Y HN 0.369 nan 8.280 nan 0.000 0.637 98 Y N 0.344 120.730 120.300 0.142 0.000 2.666 98 Y HA -0.110 4.440 4.550 0.000 0.000 0.047 98 Y C -0.147 175.776 175.900 0.039 0.000 1.851 98 Y CA 0.370 58.516 58.100 0.077 0.000 1.295 98 Y CB -1.087 37.418 38.460 0.075 0.000 1.947 98 Y HN 0.656 nan 8.280 nan 0.000 0.279 99 L N 3.365 124.668 121.223 0.133 0.000 2.416 99 L HA 0.425 4.765 4.340 0.000 0.000 0.274 99 L C -0.626 176.268 176.870 0.040 0.000 1.435 99 L CA -0.241 54.634 54.840 0.058 0.000 0.668 99 L CB 0.383 42.439 42.059 -0.005 0.000 0.928 99 L HN 0.455 nan 8.230 nan 0.000 0.519 100 R N 1.653 122.187 120.500 0.056 0.000 2.296 100 R HA 0.462 4.802 4.340 0.000 0.000 0.323 100 R C -0.407 175.909 176.300 0.025 0.000 1.067 100 R CA 0.366 56.489 56.100 0.040 0.000 0.946 100 R CB 0.502 30.830 30.300 0.047 0.000 0.991 100 R HN 0.378 nan 8.270 nan 0.000 0.448 101 E N 2.814 123.024 120.200 0.016 0.000 2.850 101 E HA 0.061 4.411 4.350 0.000 0.000 0.368 101 E C -1.006 175.598 176.600 0.006 0.000 1.116 101 E CA -0.297 56.108 56.400 0.009 0.000 0.787 101 E CB 0.795 30.497 29.700 0.003 0.000 1.561 101 E HN 0.376 nan 8.360 nan 0.000 0.381 102 R N 1.279 121.784 120.500 0.009 0.000 3.436 102 R HA 0.254 4.594 4.340 0.000 0.000 0.247 102 R C -0.554 175.749 176.300 0.005 0.000 1.434 102 R CA -0.136 55.968 56.100 0.008 0.000 1.543 102 R CB 0.462 30.769 30.300 0.011 0.000 1.289 102 R HN 0.004 nan 8.270 nan 0.000 0.664 103 T N 0.284 114.840 114.554 0.003 0.000 3.305 103 T HA 0.184 4.534 4.350 0.000 0.000 0.348 103 T C 0.408 175.108 174.700 0.000 0.000 1.394 103 T CA -0.695 61.406 62.100 0.002 0.000 1.549 103 T CB 1.409 70.278 68.868 0.002 0.000 0.962 103 T HN 0.537 nan 8.240 nan 0.000 0.609 104 G N 2.898 111.698 108.800 0.001 0.000 2.334 104 G HA2 0.529 4.489 3.960 0.000 0.000 0.261 104 G HA3 0.529 4.489 3.960 0.000 0.000 0.261 104 G C 0.081 174.980 174.900 -0.001 0.000 1.257 104 G CA -0.095 45.005 45.100 -0.001 0.000 0.935 104 G HN 0.756 nan 8.290 nan 0.000 0.480 105 K N -0.005 120.393 120.400 -0.002 0.000 4.387 105 K HA 0.398 4.718 4.320 0.000 0.000 0.603 105 K C 1.030 177.628 176.600 -0.003 0.000 0.839 105 K CA -0.209 56.077 56.287 -0.002 0.000 0.864 105 K CB -0.329 32.170 32.500 -0.002 0.000 1.692 105 K HN 0.474 nan 8.250 nan 0.000 0.774 106 A N 0.390 123.208 122.820 -0.003 0.000 2.239 106 A HA 0.297 4.617 4.320 0.000 0.000 0.209 106 A C 1.203 178.785 177.584 -0.004 0.000 1.171 106 A CA 1.023 53.058 52.037 -0.003 0.000 0.768 106 A CB -0.901 18.097 19.000 -0.003 0.000 0.790 106 A HN 0.601 nan 8.150 nan 0.000 0.478 107 A N 1.017 123.834 122.820 -0.004 0.000 3.048 107 A HA 0.417 4.737 4.320 0.000 0.000 0.264 107 A C 0.478 178.058 177.584 -0.007 0.000 1.796 107 A CA -0.580 51.454 52.037 -0.005 0.000 1.445 107 A CB -0.653 18.345 19.000 -0.004 0.000 1.074 107 A HN 0.528 nan 8.150 nan 0.000 0.621 108 R N 0.518 121.013 120.500 -0.008 0.000 2.756 108 R HA 0.089 4.429 4.340 0.000 0.000 0.264 108 R C 1.110 177.402 176.300 -0.013 0.000 1.026 108 R CA -0.290 55.804 56.100 -0.010 0.000 1.121 108 R CB 0.247 30.542 30.300 -0.009 0.000 0.999 108 R HN 0.468 nan 8.270 nan 0.000 0.449 109 I N 0.608 121.169 120.570 -0.016 0.000 2.756 109 I HA -0.126 4.044 4.170 0.000 0.000 0.262 109 I C 0.020 176.122 176.117 -0.025 0.000 1.225 109 I CA 0.901 62.188 61.300 -0.023 0.000 1.472 109 I CB -1.288 36.697 38.000 -0.026 0.000 1.094 109 I HN 0.602 nan 8.210 nan 0.000 0.454 110 K N 2.363 122.751 120.400 -0.019 0.000 7.156 110 K HA -0.152 4.168 4.320 0.000 0.000 0.723 110 K C -0.177 176.411 176.600 -0.022 0.000 2.501 110 K CA 0.685 56.961 56.287 -0.018 0.000 1.807 110 K CB -0.293 32.196 32.500 -0.018 0.000 1.947 110 K HN 0.452 nan 8.250 nan 0.000 0.300 111 E N 2.243 122.432 120.200 -0.017 0.000 2.299 111 E HA 0.477 4.827 4.350 0.000 0.000 0.265 111 E C -0.598 175.994 176.600 -0.013 0.000 0.911 111 E CA -1.073 55.316 56.400 -0.017 0.000 0.789 111 E CB 1.529 31.221 29.700 -0.014 0.000 1.246 111 E HN 0.379 nan 8.360 nan 0.000 0.427 112 R N 1.069 121.562 120.500 -0.013 0.000 1.449 112 R HA -0.129 4.211 4.340 0.000 0.000 0.409 112 R C -1.390 174.906 176.300 -0.007 0.000 1.293 112 R CA 0.111 56.207 56.100 -0.008 0.000 1.031 112 R CB -0.963 29.334 30.300 -0.005 0.000 3.144 112 R HN 0.457 nan 8.270 nan 0.000 0.495 113 L N 3.642 124.863 121.223 -0.005 0.000 2.528 113 L HA 0.514 4.854 4.340 0.000 0.000 0.267 113 L C -1.154 175.717 176.870 0.002 0.000 0.961 113 L CA -0.369 54.469 54.840 -0.002 0.000 0.866 113 L CB 1.982 44.038 42.059 -0.004 0.000 1.248 113 L HN 0.765 nan 8.230 nan 0.000 0.404 114 N N 0.000 118.701 118.700 0.002 0.000 1.763 114 N HA 0.000 4.740 4.740 0.000 0.000 0.220 114 N CA 0.000 53.053 53.050 0.004 0.000 0.885 114 N CB 0.000 38.489 38.487 0.004 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667