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 3ofd_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 0.000 174.604 174.600 0.007 0.000 1.055 1 S CA 0.000 58.205 58.200 0.008 0.000 1.107 1 S CB 0.000 63.208 63.200 0.012 0.000 0.593 2 N N 0.957 119.659 118.700 0.004 0.000 2.571 2 N HA 0.097 4.837 4.740 0.000 0.000 0.189 2 N C 1.286 176.796 175.510 -0.000 0.000 1.154 2 N CA 0.557 53.607 53.050 0.001 0.000 0.907 2 N CB 0.102 38.590 38.487 0.000 0.000 0.977 2 N HN 0.433 nan 8.380 nan 0.000 0.449 3 I N -0.534 120.037 120.570 0.002 0.000 4.139 3 I HA 0.166 4.336 4.170 0.000 0.000 0.320 3 I C 0.757 176.877 176.117 0.004 0.000 1.290 3 I CA 0.322 61.623 61.300 0.002 0.000 1.253 3 I CB 0.464 38.466 38.000 0.003 0.000 1.122 3 I HN -0.008 nan 8.210 nan 0.000 0.421 4 I N 1.013 121.590 120.570 0.010 0.000 3.686 4 I HA 0.018 4.188 4.170 0.000 0.000 0.308 4 I C 1.805 177.930 176.117 0.014 0.000 1.254 4 I CA 0.421 61.734 61.300 0.022 0.000 1.175 4 I CB -0.506 37.515 38.000 0.035 0.000 1.009 4 I HN 0.251 nan 8.210 nan 0.000 0.459 5 K N 0.544 120.943 120.400 -0.003 0.000 2.524 5 K HA 0.017 4.337 4.320 0.000 0.000 0.210 5 K C 1.924 178.506 176.600 -0.030 0.000 1.340 5 K CA -0.192 56.084 56.287 -0.019 0.000 0.880 5 K CB 0.040 32.533 32.500 -0.011 0.000 1.616 5 K HN -0.079 nan 8.250 nan 0.000 0.457 6 Q N 1.237 121.025 119.800 -0.020 0.000 2.217 6 Q HA -0.165 4.175 4.340 0.000 0.000 0.209 6 Q C 1.874 177.860 176.000 -0.025 0.000 0.988 6 Q CA 1.248 57.039 55.803 -0.020 0.000 0.878 6 Q CB -0.095 28.636 28.738 -0.012 0.000 0.909 6 Q HN 0.315 nan 8.270 nan 0.000 0.424 7 L N 0.501 121.711 121.223 -0.022 0.000 2.270 7 L HA 0.013 4.353 4.340 0.000 0.000 0.210 7 L C 1.795 178.641 176.870 -0.040 0.000 1.104 7 L CA 1.521 56.348 54.840 -0.022 0.000 0.804 7 L CB -0.326 41.727 42.059 -0.009 0.000 0.937 7 L HN 0.135 nan 8.230 nan 0.000 0.450 8 E N -0.791 119.373 120.200 -0.059 0.000 2.060 8 E HA -0.178 4.172 4.350 0.000 0.000 0.189 8 E C 1.802 178.317 176.600 -0.141 0.000 0.974 8 E CA 0.997 57.329 56.400 -0.114 0.000 0.808 8 E CB 0.084 29.693 29.700 -0.153 0.000 0.768 8 E HN 0.688 nan 8.360 nan 0.000 0.453 9 Q N 0.578 120.309 119.800 -0.116 0.000 2.451 9 Q HA -0.040 4.300 4.340 0.000 0.000 0.206 9 Q C 1.643 177.598 176.000 -0.075 0.000 0.947 9 Q CA 0.535 56.269 55.803 -0.115 0.000 0.937 9 Q CB -0.038 28.646 28.738 -0.091 0.000 1.025 9 Q HN 0.197 nan 8.270 nan 0.000 0.511 10 E N 1.569 121.735 120.200 -0.057 0.000 2.273 10 E HA -0.231 4.119 4.350 0.000 0.000 0.198 10 E C 1.229 177.807 176.600 -0.036 0.000 1.002 10 E CA 1.240 57.618 56.400 -0.036 0.000 0.828 10 E CB 0.178 29.862 29.700 -0.026 0.000 0.747 10 E HN 0.561 nan 8.360 nan 0.000 0.491 11 Q N -0.715 119.049 119.800 -0.059 0.000 2.189 11 Q HA 0.238 4.578 4.340 0.000 0.000 0.223 11 Q C -0.268 175.687 176.000 -0.075 0.000 0.828 11 Q CA -0.328 55.443 55.803 -0.052 0.000 0.967 11 Q CB 0.823 29.530 28.738 -0.052 0.000 1.139 11 Q HN 0.227 nan 8.270 nan 0.000 0.497 12 M N 3.331 122.860 119.600 -0.117 0.000 2.156 12 M HA 0.128 4.608 4.480 0.000 0.000 0.345 12 M C 0.255 176.557 176.300 0.003 0.000 1.398 12 M CA -0.088 55.124 55.300 -0.147 0.000 1.148 12 M CB 0.392 32.842 32.600 -0.249 0.000 1.663 12 M HN -0.004 nan 8.290 nan 0.000 0.464 13 K N 4.029 124.491 120.400 0.103 0.000 2.188 13 K HA 0.056 4.376 4.320 0.000 0.000 0.246 13 K C -0.127 176.522 176.600 0.080 0.000 1.026 13 K CA 0.036 56.373 56.287 0.083 0.000 0.871 13 K CB 0.750 33.300 32.500 0.082 0.000 1.042 13 K HN 0.612 nan 8.250 nan 0.000 0.509 14 Q N 0.364 120.192 119.800 0.047 0.000 2.112 14 Q HA 0.107 4.447 4.340 0.000 0.000 0.222 14 Q C -0.482 175.532 176.000 0.023 0.000 0.798 14 Q CA -0.065 55.760 55.803 0.036 0.000 1.060 14 Q CB 0.820 29.571 28.738 0.022 0.000 1.184 14 Q HN 0.578 nan 8.270 nan 0.000 0.475 15 D N 0.067 120.478 120.400 0.019 0.000 2.380 15 D HA 0.026 4.666 4.640 0.000 0.000 0.212 15 D C 0.618 176.911 176.300 -0.012 0.000 1.021 15 D CA 0.167 54.167 54.000 -0.001 0.000 0.884 15 D CB 0.852 41.647 40.800 -0.009 0.000 1.001 15 D HN -0.074 nan 8.370 nan 0.000 0.506 16 V N 3.468 123.384 119.914 0.004 0.000 2.540 16 V HA 0.085 4.205 4.120 0.000 0.000 0.297 16 V C -1.748 174.357 176.094 0.018 0.000 1.024 16 V CA -0.675 61.632 62.300 0.012 0.000 1.105 16 V CB 0.458 32.309 31.823 0.048 0.000 0.938 16 V HN 0.067 nan 8.190 nan 0.000 0.482 17 P HA 0.314 nan 4.420 nan 0.000 0.281 17 P C -0.695 176.588 177.300 -0.028 0.000 1.264 17 P CA -0.621 62.425 63.100 -0.090 0.000 0.824 17 P CB 0.642 32.217 31.700 -0.208 0.000 1.092 18 S N 0.451 116.142 115.700 -0.014 0.000 2.465 18 S HA 0.172 4.642 4.470 0.000 0.000 0.280 18 S C 0.596 175.221 174.600 0.041 0.000 1.232 18 S CA -0.245 57.998 58.200 0.072 0.000 1.066 18 S CB -0.856 62.359 63.200 0.025 0.000 0.929 18 S HN 0.275 nan 8.310 nan 0.000 0.494 19 F N 2.489 122.337 119.950 -0.170 0.000 2.059 19 F HA 0.269 4.796 4.527 0.000 0.000 0.289 19 F C 1.458 177.191 175.800 -0.112 0.000 1.128 19 F CA 0.578 58.465 58.000 -0.188 0.000 1.181 19 F CB -0.165 38.670 39.000 -0.275 0.000 1.012 19 F HN 0.680 nan 8.300 nan 0.000 0.473 20 R N 0.637 121.225 120.500 0.147 0.000 1.234 20 R HA -0.121 4.219 4.340 0.000 0.000 0.419 20 R C -3.164 173.175 176.300 0.065 0.000 1.334 20 R CA -0.380 55.760 56.100 0.067 0.000 1.106 20 R CB -1.602 28.719 30.300 0.035 0.000 3.296 20 R HN 0.009 nan 8.270 nan 0.000 0.499 21 P HA 0.168 nan 4.420 nan 0.000 0.261 21 P C 0.619 177.936 177.300 0.029 0.000 1.203 21 P CA 1.298 64.416 63.100 0.031 0.000 0.767 21 P CB 0.444 32.149 31.700 0.009 0.000 0.785 22 G N 2.449 111.266 108.800 0.030 0.000 2.198 22 G HA2 -0.127 3.833 3.960 0.000 0.000 0.156 22 G HA3 -0.127 3.833 3.960 0.000 0.000 0.156 22 G C 0.043 174.954 174.900 0.019 0.000 1.012 22 G CA -0.364 44.748 45.100 0.021 0.000 0.692 22 G HN 0.414 nan 8.290 nan 0.000 0.492 23 D N -0.119 120.295 120.400 0.023 0.000 2.261 23 D HA 0.623 5.263 4.640 0.000 0.000 0.289 23 D C 2.090 178.395 176.300 0.009 0.000 1.162 23 D CA 1.537 55.538 54.000 0.002 0.000 1.089 23 D CB 0.138 40.920 40.800 -0.029 0.000 1.162 23 D HN 0.428 nan 8.370 nan 0.000 0.521 24 T N -3.851 110.698 114.554 -0.007 0.000 3.151 24 T HA 0.106 4.456 4.350 0.000 0.000 0.257 24 T C 0.198 174.906 174.700 0.012 0.000 0.872 24 T CA 0.321 62.430 62.100 0.014 0.000 0.873 24 T CB -0.613 68.256 68.868 0.001 0.000 1.272 24 T HN 0.539 nan 8.240 nan 0.000 0.543 25 V N 1.287 121.159 119.914 -0.070 0.000 4.870 25 V HA -0.165 3.955 4.120 0.000 0.000 0.435 25 V C 0.036 176.109 176.094 -0.036 0.000 0.743 25 V CA 0.472 62.688 62.300 -0.140 0.000 1.662 25 V CB -1.474 30.178 31.823 -0.284 0.000 1.945 25 V HN 0.848 nan 8.190 nan 0.000 0.485 26 E N 4.288 124.458 120.200 -0.050 0.000 2.316 26 E HA 0.505 4.855 4.350 0.000 0.000 0.275 26 E C -0.506 176.074 176.600 -0.034 0.000 1.029 26 E CA -0.576 55.828 56.400 0.006 0.000 0.871 26 E CB 1.534 31.230 29.700 -0.006 0.000 1.022 26 E HN 0.850 nan 8.360 nan 0.000 0.418 27 V N 5.626 125.547 119.914 0.011 0.000 2.325 27 V HA 0.230 4.350 4.120 0.000 0.000 0.280 27 V C -0.258 175.817 176.094 -0.033 0.000 1.016 27 V CA -0.893 61.326 62.300 -0.135 0.000 0.818 27 V CB 0.997 32.498 31.823 -0.536 0.000 1.019 27 V HN 0.651 nan 8.190 nan 0.000 0.434 28 K N 3.116 123.502 120.400 -0.022 0.000 2.326 28 K HA 0.596 4.916 4.320 0.000 0.000 0.275 28 K C -0.306 176.302 176.600 0.014 0.000 1.018 28 K CA -0.128 56.181 56.287 0.036 0.000 0.962 28 K CB 1.434 33.956 32.500 0.037 0.000 0.953 28 K HN 0.672 nan 8.250 nan 0.000 0.475 29 V N -0.683 119.286 119.914 0.091 0.000 2.808 29 V HA 0.461 4.581 4.120 0.000 0.000 0.308 29 V C -0.681 175.537 176.094 0.206 0.000 1.099 29 V CA -1.333 61.017 62.300 0.083 0.000 0.920 29 V CB 0.841 32.756 31.823 0.154 0.000 1.014 29 V HN 0.639 nan 8.190 nan 0.000 0.425 30 W N 1.958 123.295 121.300 0.061 0.000 2.131 30 W HA 0.492 5.152 4.660 -0.000 0.000 0.357 30 W C 1.259 177.808 176.519 0.051 0.000 1.312 30 W CA 0.220 57.594 57.345 0.048 0.000 1.334 30 W CB 0.570 30.053 29.460 0.039 0.000 1.238 30 W HN 0.531 nan 8.180 nan 0.000 0.626 31 V N 1.214 121.289 119.914 0.269 0.000 3.213 31 V HA -0.053 4.067 4.120 0.000 0.000 0.260 31 V C 0.522 176.675 176.094 0.099 0.000 1.663 31 V CA 0.387 62.782 62.300 0.158 0.000 1.026 31 V CB -0.290 31.610 31.823 0.129 0.000 0.874 31 V HN 0.369 nan 8.190 nan 0.000 0.410 32 V N 2.449 122.402 119.914 0.064 0.000 5.887 32 V HA -0.302 3.818 4.120 0.000 0.000 0.167 32 V C 1.224 177.333 176.094 0.024 0.000 0.718 32 V CA 1.575 63.886 62.300 0.019 0.000 0.553 32 V CB -0.601 31.233 31.823 0.018 0.000 0.464 32 V HN 0.827 nan 8.190 nan 0.000 0.392 33 E N 3.901 124.112 120.200 0.018 0.000 2.002 33 E HA 0.029 4.379 4.350 0.000 0.000 0.205 33 E C 1.739 178.347 176.600 0.014 0.000 1.020 33 E CA 2.730 59.142 56.400 0.020 0.000 0.856 33 E CB -0.303 29.407 29.700 0.016 0.000 0.788 33 E HN 0.942 nan 8.360 nan 0.000 0.477 34 G N -3.234 105.569 108.800 0.005 0.000 2.371 34 G HA2 0.082 4.042 3.960 0.000 0.000 0.177 34 G HA3 0.082 4.042 3.960 0.000 0.000 0.177 34 G C 0.973 175.871 174.900 -0.004 0.000 1.427 34 G CA 0.499 45.601 45.100 0.003 0.000 0.739 34 G HN 0.208 nan 8.290 nan 0.000 1.033 35 S N -0.417 115.278 115.700 -0.008 0.000 2.661 35 S HA 0.207 4.677 4.470 0.000 0.000 0.275 35 S C 0.046 174.632 174.600 -0.024 0.000 1.075 35 S CA -0.303 57.889 58.200 -0.015 0.000 1.251 35 S CB 0.747 63.940 63.200 -0.012 0.000 1.167 35 S HN 0.487 nan 8.310 nan 0.000 0.648 36 K N 1.959 122.345 120.400 -0.023 0.000 2.545 36 K HA 0.538 4.858 4.320 0.000 0.000 0.252 36 K C -1.275 175.303 176.600 -0.038 0.000 0.948 36 K CA -0.723 55.545 56.287 -0.033 0.000 0.827 36 K CB 1.895 34.382 32.500 -0.021 0.000 1.128 36 K HN -0.113 nan 8.250 nan 0.000 0.429 37 K N 2.633 122.987 120.400 -0.075 0.000 2.138 37 K HA 0.340 4.660 4.320 0.000 0.000 0.251 37 K C -0.026 176.530 176.600 -0.073 0.000 1.015 37 K CA -0.487 55.741 56.287 -0.098 0.000 0.917 37 K CB 0.691 33.052 32.500 -0.232 0.000 1.021 37 K HN 0.909 nan 8.250 nan 0.000 0.485 38 R N -0.826 119.659 120.500 -0.026 0.000 3.086 38 R HA 0.209 4.549 4.340 0.000 0.000 0.286 38 R C -2.052 174.340 176.300 0.155 0.000 0.958 38 R CA -0.968 55.155 56.100 0.038 0.000 0.822 38 R CB -0.042 30.279 30.300 0.035 0.000 1.382 38 R HN 0.222 nan 8.270 nan 0.000 0.519 39 L N 1.404 122.727 121.223 0.167 0.000 2.325 39 L HA 0.487 4.827 4.340 0.000 0.000 0.279 39 L C -0.059 176.898 176.870 0.144 0.000 1.054 39 L CA 0.057 55.017 54.840 0.199 0.000 0.804 39 L CB 1.500 43.668 42.059 0.181 0.000 1.200 39 L HN 0.542 nan 8.230 nan 0.000 0.436 40 Q N 1.558 121.451 119.800 0.156 0.000 2.345 40 Q HA 0.787 5.127 4.340 0.000 0.000 0.268 40 Q C -0.995 175.105 176.000 0.165 0.000 1.054 40 Q CA -0.871 55.021 55.803 0.147 0.000 0.835 40 Q CB 2.283 31.119 28.738 0.162 0.000 1.339 40 Q HN 0.784 nan 8.270 nan 0.000 0.447 41 A N 2.264 125.172 122.820 0.146 0.000 2.287 41 A HA 0.672 4.992 4.320 0.000 0.000 0.273 41 A C -1.183 176.558 177.584 0.261 0.000 1.091 41 A CA -0.135 51.993 52.037 0.151 0.000 0.817 41 A CB 0.454 19.502 19.000 0.080 0.000 1.069 41 A HN 0.667 nan 8.150 nan 0.000 0.492 42 F N -0.120 119.872 119.950 0.069 0.000 3.543 42 F HA 0.229 4.756 4.527 0.000 0.000 0.381 42 F C -0.557 175.290 175.800 0.078 0.000 1.203 42 F CA -0.071 57.991 58.000 0.104 0.000 1.397 42 F CB 1.205 40.330 39.000 0.209 0.000 1.902 42 F HN 0.664 nan 8.300 nan 0.000 0.767 43 E N 3.817 124.051 120.200 0.056 0.000 2.136 43 E HA 0.395 4.745 4.350 0.000 0.000 0.246 43 E C 0.464 177.104 176.600 0.067 0.000 1.017 43 E CA -0.342 56.100 56.400 0.070 0.000 0.883 43 E CB 1.035 30.739 29.700 0.006 0.000 1.199 43 E HN 0.734 nan 8.360 nan 0.000 0.447 44 G N 0.939 109.869 108.800 0.215 0.000 2.945 44 G HA2 0.495 4.455 3.960 0.000 0.000 0.156 44 G HA3 0.495 4.455 3.960 0.000 0.000 0.156 44 G C -0.354 174.634 174.900 0.148 0.000 1.375 44 G CA -0.179 45.044 45.100 0.205 0.000 1.039 44 G HN 0.229 nan 8.290 nan 0.000 0.586 45 V N -0.521 119.491 119.914 0.164 0.000 2.888 45 V HA 0.350 4.470 4.120 0.000 0.000 0.309 45 V C -0.433 175.748 176.094 0.145 0.000 1.114 45 V CA -0.655 61.710 62.300 0.109 0.000 0.940 45 V CB 2.142 33.995 31.823 0.051 0.000 1.021 45 V HN 0.457 nan 8.190 nan 0.000 0.426 46 V N 5.563 125.554 119.914 0.129 0.000 2.370 46 V HA 0.175 4.295 4.120 0.000 0.000 0.257 46 V C 1.060 177.195 176.094 0.067 0.000 1.064 46 V CA 0.450 62.847 62.300 0.161 0.000 0.975 46 V CB 0.000 31.922 31.823 0.165 0.000 1.067 46 V HN 0.847 nan 8.190 nan 0.000 0.485 47 I N 1.773 122.366 120.570 0.039 0.000 3.616 47 I HA 0.657 4.827 4.170 0.000 0.000 0.296 47 I C 0.935 176.954 176.117 -0.163 0.000 1.226 47 I CA 0.280 61.532 61.300 -0.080 0.000 1.394 47 I CB 0.411 38.347 38.000 -0.107 0.000 1.171 47 I HN 0.478 nan 8.210 nan 0.000 0.442 48 A N 1.271 124.041 122.820 -0.083 0.000 2.435 48 A HA 0.797 5.117 4.320 0.000 0.000 0.304 48 A C -1.343 176.243 177.584 0.004 0.000 1.064 48 A CA -0.416 51.560 52.037 -0.101 0.000 0.727 48 A CB 1.972 20.918 19.000 -0.090 0.000 1.284 48 A HN 0.217 nan 8.150 nan 0.000 0.415 49 I N 1.143 121.708 120.570 -0.010 0.000 2.509 49 I HA 0.470 4.640 4.170 0.000 0.000 0.293 49 I C 0.913 177.021 176.117 -0.014 0.000 1.020 49 I CA -0.705 60.587 61.300 -0.013 0.000 1.088 49 I CB 1.810 39.789 38.000 -0.034 0.000 1.267 49 I HN 0.924 nan 8.210 nan 0.000 0.430 50 R N 4.327 124.801 120.500 -0.043 0.000 0.859 50 R HA 0.037 4.377 4.340 0.000 0.000 0.047 50 R C -0.238 176.061 176.300 -0.003 0.000 0.420 50 R CA 0.715 56.799 56.100 -0.027 0.000 2.153 50 R CB -0.314 29.930 30.300 -0.093 0.000 0.467 50 R HN 0.707 nan 8.270 nan 0.000 0.801 51 N N -0.079 118.624 118.700 0.006 0.000 3.050 51 N HA -0.102 4.638 4.740 0.000 0.000 0.249 51 N C -1.187 174.356 175.510 0.055 0.000 1.096 51 N CA 0.336 53.401 53.050 0.025 0.000 0.669 51 N CB -0.518 37.975 38.487 0.010 0.000 1.013 51 N HN 0.380 nan 8.380 nan 0.000 0.569 52 R N 0.141 120.694 120.500 0.089 0.000 2.638 52 R HA 0.461 4.801 4.340 0.000 0.000 0.269 52 R C 1.320 177.703 176.300 0.139 0.000 1.393 52 R CA 0.231 56.408 56.100 0.128 0.000 1.531 52 R CB 0.026 30.421 30.300 0.159 0.000 1.327 52 R HN 0.515 nan 8.270 nan 0.000 0.709 53 G N 1.142 109.984 108.800 0.070 0.000 2.622 53 G HA2 -0.418 3.542 3.960 0.000 0.000 0.307 53 G HA3 -0.418 3.542 3.960 0.000 0.000 0.307 53 G C 0.845 175.667 174.900 -0.129 0.000 1.226 53 G CA 0.495 45.578 45.100 -0.029 0.000 0.997 53 G HN 0.414 nan 8.290 nan 0.000 0.551 54 L N 1.240 122.210 121.223 -0.422 0.000 2.376 54 L HA 0.188 4.528 4.340 0.000 0.000 0.219 54 L C 2.335 179.063 176.870 -0.237 0.000 1.133 54 L CA 2.403 56.891 54.840 -0.586 0.000 0.816 54 L CB -0.412 41.287 42.059 -0.600 0.000 0.933 54 L HN 0.623 nan 8.230 nan 0.000 0.449 55 H N -1.573 117.529 119.070 0.053 0.000 2.533 55 H HA 0.293 4.849 4.556 0.000 0.000 0.271 55 H C 1.016 176.399 175.328 0.091 0.000 1.000 55 H CA 0.120 56.206 56.048 0.064 0.000 1.149 55 H CB -0.312 29.466 29.762 0.025 0.000 1.375 55 H HN 0.289 nan 8.280 nan 0.000 0.582 56 S N 0.697 116.528 115.700 0.218 0.000 2.587 56 S HA 0.448 4.918 4.470 0.000 0.000 0.260 56 S C 0.609 175.260 174.600 0.086 0.000 1.353 56 S CA 0.195 58.481 58.200 0.142 0.000 0.995 56 S CB 0.905 64.184 63.200 0.132 0.000 0.912 56 S HN 0.644 nan 8.310 nan 0.000 0.568 57 A N 0.740 123.582 122.820 0.037 0.000 2.592 57 A HA 0.521 4.841 4.320 0.000 0.000 0.300 57 A C -1.149 176.469 177.584 0.056 0.000 0.994 57 A CA -1.004 51.049 52.037 0.027 0.000 0.707 57 A CB 0.144 19.129 19.000 -0.024 0.000 1.273 57 A HN 0.833 nan 8.150 nan 0.000 0.413 58 F N -0.415 119.470 119.950 -0.108 0.000 2.575 58 F HA 0.941 5.468 4.527 -0.000 0.000 0.330 58 F C 0.079 175.903 175.800 0.042 0.000 1.056 58 F CA -0.813 57.133 58.000 -0.090 0.000 0.964 58 F CB 1.854 40.725 39.000 -0.215 0.000 1.258 58 F HN 0.395 nan 8.300 nan 0.000 0.484 59 T N 1.561 116.195 114.554 0.133 0.000 2.792 59 T HA 0.561 4.911 4.350 0.000 0.000 0.280 59 T C -0.925 173.881 174.700 0.176 0.000 0.990 59 T CA -0.615 61.517 62.100 0.053 0.000 0.960 59 T CB 1.568 70.449 68.868 0.022 0.000 0.939 59 T HN 0.548 nan 8.240 nan 0.000 0.439 60 V N 4.002 124.023 119.914 0.178 0.000 2.327 60 V HA 0.380 4.500 4.120 0.000 0.000 0.272 60 V C 0.385 176.663 176.094 0.307 0.000 1.019 60 V CA -0.911 61.574 62.300 0.308 0.000 0.814 60 V CB 0.738 32.861 31.823 0.500 0.000 1.040 60 V HN 0.742 nan 8.190 nan 0.000 0.440 61 R N 3.554 124.175 120.500 0.201 0.000 2.347 61 R HA 0.287 4.627 4.340 0.000 0.000 0.304 61 R C 0.883 177.276 176.300 0.154 0.000 1.072 61 R CA -0.018 56.178 56.100 0.160 0.000 0.980 61 R CB 0.768 31.113 30.300 0.074 0.000 0.986 61 R HN 0.688 nan 8.270 nan 0.000 0.448 62 K N 4.225 124.701 120.400 0.126 0.000 2.225 62 K HA 0.140 4.460 4.320 0.000 0.000 0.204 62 K C -0.183 176.405 176.600 -0.021 0.000 1.047 62 K CA 0.114 56.409 56.287 0.013 0.000 0.970 62 K CB 0.439 32.827 32.500 -0.187 0.000 0.939 62 K HN 0.599 nan 8.250 nan 0.000 0.472 63 I N 2.023 122.582 120.570 -0.018 0.000 7.202 63 I HA -0.203 3.967 4.170 0.000 0.000 0.126 63 I C -0.997 175.090 176.117 -0.050 0.000 1.836 63 I CA 0.361 61.647 61.300 -0.024 0.000 2.038 63 I CB -1.758 36.233 38.000 -0.015 0.000 3.612 63 I HN 0.286 nan 8.210 nan 0.000 0.169 64 S N 4.459 120.126 115.700 -0.055 0.000 2.568 64 S HA 0.731 5.201 4.470 0.000 0.000 0.293 64 S C 0.868 175.443 174.600 -0.042 0.000 1.089 64 S CA 0.323 58.481 58.200 -0.069 0.000 0.945 64 S CB 2.099 65.228 63.200 -0.118 0.000 1.077 64 S HN 0.741 nan 8.310 nan 0.000 0.485 65 N N 1.182 119.859 118.700 -0.038 0.000 3.662 65 N HA -0.314 4.426 4.740 0.000 0.000 0.214 65 N C 0.984 176.485 175.510 -0.016 0.000 0.173 65 N CA 1.772 54.807 53.050 -0.024 0.000 3.089 65 N CB -1.557 36.917 38.487 -0.021 0.000 1.212 65 N HN 0.679 nan 8.380 nan 0.000 0.333 66 G N -0.118 108.675 108.800 -0.012 0.000 2.766 66 G HA2 0.204 4.164 3.960 0.000 0.000 0.201 66 G HA3 0.204 4.164 3.960 0.000 0.000 0.201 66 G C 0.047 174.945 174.900 -0.005 0.000 1.177 66 G CA 0.218 45.314 45.100 -0.007 0.000 0.773 66 G HN 0.281 nan 8.290 nan 0.000 0.648 67 E N 0.037 120.235 120.200 -0.003 0.000 2.359 67 E HA 0.530 4.880 4.350 0.000 0.000 0.266 67 E C 0.045 176.646 176.600 0.002 0.000 0.920 67 E CA -0.601 55.800 56.400 0.001 0.000 0.788 67 E CB 1.836 31.540 29.700 0.006 0.000 1.279 67 E HN 0.219 nan 8.360 nan 0.000 0.438 68 G N -0.184 108.621 108.800 0.007 0.000 2.690 68 G HA2 0.327 4.287 3.960 0.000 0.000 0.239 68 G HA3 0.327 4.287 3.960 0.000 0.000 0.239 68 G C -0.596 174.322 174.900 0.030 0.000 1.233 68 G CA -0.192 44.916 45.100 0.014 0.000 0.847 68 G HN 0.172 nan 8.290 nan 0.000 0.588 69 V N 1.592 121.538 119.914 0.054 0.000 2.443 69 V HA 0.197 4.317 4.120 0.000 0.000 0.272 69 V C 0.067 176.268 176.094 0.178 0.000 1.002 69 V CA -0.726 61.637 62.300 0.104 0.000 0.840 69 V CB 0.859 32.756 31.823 0.123 0.000 1.042 69 V HN 0.852 nan 8.190 nan 0.000 0.446 70 E N 2.829 123.094 120.200 0.109 0.000 2.442 70 E HA 0.320 4.670 4.350 0.000 0.000 0.262 70 E C 0.202 176.818 176.600 0.027 0.000 1.004 70 E CA 0.153 56.605 56.400 0.087 0.000 0.928 70 E CB 0.880 30.608 29.700 0.046 0.000 0.937 70 E HN 0.524 nan 8.360 nan 0.000 0.446 71 R N 2.330 122.780 120.500 -0.084 0.000 2.631 71 R HA 0.171 4.511 4.340 0.000 0.000 0.289 71 R C -1.404 174.551 176.300 -0.574 0.000 1.303 71 R CA -0.516 55.333 56.100 -0.419 0.000 0.989 71 R CB 0.815 30.641 30.300 -0.789 0.000 1.208 71 R HN 0.388 nan 8.270 nan 0.000 0.461 72 V N 1.951 121.596 119.914 -0.449 0.000 2.470 72 V HA 0.470 4.590 4.120 0.000 0.000 0.276 72 V C -0.447 175.286 176.094 -0.602 0.000 1.040 72 V CA -0.181 61.878 62.300 -0.401 0.000 1.008 72 V CB 0.158 31.851 31.823 -0.216 0.000 0.990 72 V HN 0.434 nan 8.190 nan 0.000 0.477 73 F N 3.419 122.991 119.950 -0.631 0.000 2.410 73 F HA 0.436 4.963 4.527 -0.000 0.000 0.349 73 F C 0.953 176.481 175.800 -0.453 0.000 1.117 73 F CA -0.503 57.121 58.000 -0.626 0.000 1.104 73 F CB 1.428 39.846 39.000 -0.971 0.000 1.122 73 F HN 0.471 nan 8.300 nan 0.000 0.483 74 Q N 2.474 122.216 119.800 -0.097 0.000 2.283 74 Q HA -0.043 4.297 4.340 0.000 0.000 0.269 74 Q C 1.408 177.410 176.000 0.002 0.000 1.187 74 Q CA 0.295 56.077 55.803 -0.034 0.000 0.922 74 Q CB 0.716 29.450 28.738 -0.007 0.000 1.323 74 Q HN 0.832 nan 8.270 nan 0.000 0.432 75 T N 2.108 116.662 114.554 -0.000 0.000 2.803 75 T HA -0.163 4.187 4.350 0.000 0.000 0.269 75 T C 0.900 175.521 174.700 -0.132 0.000 1.052 75 T CA 1.324 63.441 62.100 0.028 0.000 1.136 75 T CB 0.097 68.952 68.868 -0.023 0.000 0.864 75 T HN 0.547 nan 8.240 nan 0.000 0.467 76 H N 0.490 119.582 119.070 0.037 0.000 2.551 76 H HA 0.357 4.913 4.556 0.000 0.000 0.271 76 H C 1.119 176.436 175.328 -0.018 0.000 0.984 76 H CA -0.037 56.012 56.048 0.001 0.000 1.164 76 H CB -0.014 29.731 29.762 -0.027 0.000 1.437 76 H HN 0.301 nan 8.280 nan 0.000 0.550 77 S N 2.775 118.510 115.700 0.059 0.000 2.568 77 S HA 0.020 4.490 4.470 0.000 0.000 0.282 77 S C -0.958 173.604 174.600 -0.065 0.000 1.338 77 S CA -1.077 57.126 58.200 0.005 0.000 1.045 77 S CB 1.306 64.504 63.200 -0.004 0.000 0.873 77 S HN 0.162 nan 8.310 nan 0.000 0.516 78 P HA 0.004 nan 4.420 nan 0.000 0.227 78 P C 1.449 178.401 177.300 -0.579 0.000 1.161 78 P CA 0.846 63.795 63.100 -0.252 0.000 0.788 78 P CB -0.332 31.281 31.700 -0.145 0.000 0.822 79 V N -2.346 117.314 119.914 -0.423 0.000 3.444 79 V HA -0.049 4.071 4.120 0.000 0.000 0.271 79 V C 1.980 177.835 176.094 -0.398 0.000 1.188 79 V CA 0.935 62.933 62.300 -0.503 0.000 1.168 79 V CB -1.421 30.351 31.823 -0.086 0.000 0.810 79 V HN -0.119 nan 8.190 nan 0.000 0.500 80 V N 0.190 119.932 119.914 -0.286 0.000 2.649 80 V HA -0.008 4.112 4.120 0.000 0.000 0.248 80 V C 1.596 177.539 176.094 -0.252 0.000 1.054 80 V CA 1.471 63.661 62.300 -0.184 0.000 1.073 80 V CB -0.970 30.802 31.823 -0.085 0.000 0.699 80 V HN 0.777 nan 8.190 nan 0.000 0.463 81 D N -0.022 120.170 120.400 -0.346 0.000 4.344 81 D HA -0.235 4.405 4.640 0.000 0.000 0.144 81 D C 0.705 176.917 176.300 -0.147 0.000 0.730 81 D CA 1.866 55.687 54.000 -0.298 0.000 1.156 81 D CB -1.166 39.434 40.800 -0.333 0.000 0.570 81 D HN 0.482 nan 8.370 nan 0.000 0.533 82 S N -0.315 115.321 115.700 -0.107 0.000 2.707 82 S HA 0.683 5.153 4.470 0.000 0.000 0.276 82 S C -0.081 174.453 174.600 -0.110 0.000 1.179 82 S CA -0.307 57.844 58.200 -0.081 0.000 0.992 82 S CB 1.925 65.097 63.200 -0.046 0.000 1.030 82 S HN 0.620 nan 8.310 nan 0.000 0.554 83 I N 1.633 122.127 120.570 -0.128 0.000 2.623 83 I HA 0.142 4.312 4.170 0.000 0.000 0.265 83 I C -0.610 175.358 176.117 -0.249 0.000 1.365 83 I CA 0.147 61.332 61.300 -0.191 0.000 1.203 83 I CB 0.435 38.317 38.000 -0.197 0.000 1.522 83 I HN 0.643 nan 8.210 nan 0.000 0.442 84 S N 4.647 120.222 115.700 -0.207 0.000 2.397 84 S HA 0.632 5.102 4.470 0.000 0.000 0.261 84 S C -0.240 174.196 174.600 -0.273 0.000 1.187 84 S CA -0.309 57.770 58.200 -0.202 0.000 1.023 84 S CB 1.767 64.893 63.200 -0.123 0.000 1.103 84 S HN 0.679 nan 8.310 nan 0.000 0.474 85 V N 1.404 121.197 119.914 -0.201 0.000 2.934 85 V HA 0.327 4.447 4.120 0.000 0.000 0.254 85 V C -0.245 175.778 176.094 -0.118 0.000 0.984 85 V CA -0.484 61.696 62.300 -0.199 0.000 0.938 85 V CB 1.078 32.749 31.823 -0.253 0.000 1.046 85 V HN 0.630 nan 8.190 nan 0.000 0.505 86 K N 2.996 123.345 120.400 -0.085 0.000 2.026 86 K HA 0.133 4.453 4.320 0.000 0.000 0.208 86 K C 1.166 177.739 176.600 -0.046 0.000 1.048 86 K CA 1.730 57.984 56.287 -0.055 0.000 0.929 86 K CB -0.021 32.458 32.500 -0.036 0.000 0.713 86 K HN 0.729 nan 8.250 nan 0.000 0.439 87 R N -0.714 119.761 120.500 -0.042 0.000 2.922 87 R HA 0.440 4.780 4.340 0.000 0.000 0.256 87 R C -1.049 175.231 176.300 -0.034 0.000 1.138 87 R CA -0.793 55.288 56.100 -0.032 0.000 0.995 87 R CB 1.301 31.590 30.300 -0.019 0.000 1.226 87 R HN -0.107 nan 8.270 nan 0.000 0.481 88 R N -0.503 119.983 120.500 -0.024 0.000 2.599 88 R HA 0.432 4.772 4.340 0.000 0.000 0.295 88 R C -0.682 175.614 176.300 -0.007 0.000 0.963 88 R CA -0.767 55.321 56.100 -0.020 0.000 0.883 88 R CB 2.212 32.499 30.300 -0.021 0.000 1.171 88 R HN 0.756 nan 8.270 nan 0.000 0.450 89 G N 0.197 108.997 108.800 0.000 0.000 2.417 89 G HA2 0.564 4.524 3.960 0.000 0.000 0.334 89 G HA3 0.564 4.524 3.960 0.000 0.000 0.334 89 G C -0.968 173.942 174.900 0.017 0.000 1.150 89 G CA -0.564 44.543 45.100 0.011 0.000 0.923 89 G HN 0.581 nan 8.290 nan 0.000 0.485 90 A N 1.749 124.584 122.820 0.024 0.000 2.923 90 A HA 0.537 4.857 4.320 0.000 0.000 0.343 90 A C 0.832 178.443 177.584 0.044 0.000 1.199 90 A CA -0.484 51.569 52.037 0.027 0.000 0.878 90 A CB 0.407 19.419 19.000 0.021 0.000 1.104 90 A HN 0.584 nan 8.150 nan 0.000 0.483 91 V N 1.325 121.271 119.914 0.053 0.000 2.374 91 V HA 0.099 4.220 4.120 0.000 0.000 0.241 91 V C 1.342 177.481 176.094 0.075 0.000 1.034 91 V CA 0.941 63.293 62.300 0.087 0.000 1.037 91 V CB -0.923 30.959 31.823 0.097 0.000 0.682 91 V HN 1.016 nan 8.190 nan 0.000 0.463 92 R N 1.195 121.726 120.500 0.052 0.000 2.873 92 R HA -0.227 4.113 4.340 0.000 0.000 0.281 92 R C -0.551 175.776 176.300 0.045 0.000 0.933 92 R CA 0.884 57.007 56.100 0.037 0.000 0.712 92 R CB -1.035 29.280 30.300 0.024 0.000 1.780 92 R HN 0.606 nan 8.270 nan 0.000 0.488 93 K N 1.567 121.999 120.400 0.054 0.000 2.806 93 K HA 0.343 4.663 4.320 0.000 0.000 0.293 93 K C 0.011 176.648 176.600 0.062 0.000 1.135 93 K CA 0.149 56.475 56.287 0.064 0.000 0.960 93 K CB 0.186 32.749 32.500 0.105 0.000 1.374 93 K HN 0.261 nan 8.250 nan 0.000 0.400 94 A N 3.218 126.069 122.820 0.052 0.000 1.952 94 A HA -0.005 4.315 4.320 0.000 0.000 0.206 94 A C 0.037 177.628 177.584 0.012 0.000 1.213 94 A CA 1.221 53.280 52.037 0.037 0.000 0.690 94 A CB -0.529 18.500 19.000 0.048 0.000 0.854 94 A HN 0.576 nan 8.150 nan 0.000 0.485 95 K N -0.480 119.924 120.400 0.007 0.000 2.185 95 K HA 0.427 4.747 4.320 0.000 0.000 0.271 95 K C -1.085 175.432 176.600 -0.139 0.000 1.013 95 K CA -0.388 55.806 56.287 -0.155 0.000 0.943 95 K CB 1.073 33.467 32.500 -0.176 0.000 0.998 95 K HN 0.239 nan 8.250 nan 0.000 0.468 96 L N 3.183 124.216 121.223 -0.318 0.000 3.048 96 L HA 0.208 4.548 4.340 0.000 0.000 0.234 96 L C 0.485 177.183 176.870 -0.287 0.000 1.318 96 L CA 0.193 54.894 54.840 -0.232 0.000 1.109 96 L CB -0.633 41.287 42.059 -0.231 0.000 1.480 96 L HN 0.592 nan 8.230 nan 0.000 0.495 97 Y N -1.660 118.653 120.300 0.023 0.000 2.544 97 Y HA -0.185 4.365 4.550 0.000 0.000 0.286 97 Y C 1.817 177.734 175.900 0.029 0.000 1.141 97 Y CA 0.463 58.574 58.100 0.018 0.000 1.299 97 Y CB -0.170 38.322 38.460 0.053 0.000 1.030 97 Y HN 0.542 nan 8.280 nan 0.000 0.543 98 Y N -2.354 118.026 120.300 0.134 0.000 2.546 98 Y HA 0.127 4.677 4.550 0.000 0.000 0.287 98 Y C 1.236 177.174 175.900 0.064 0.000 1.158 98 Y CA 0.371 58.524 58.100 0.089 0.000 1.307 98 Y CB -0.749 37.749 38.460 0.064 0.000 1.036 98 Y HN 0.058 nan 8.280 nan 0.000 0.532 99 L N 0.453 121.418 121.223 -0.431 0.000 2.509 99 L HA 0.111 4.451 4.340 0.000 0.000 0.222 99 L C 1.845 178.660 176.870 -0.092 0.000 1.123 99 L CA 0.285 54.933 54.840 -0.320 0.000 0.856 99 L CB -0.205 41.609 42.059 -0.408 0.000 0.985 99 L HN 0.189 nan 8.230 nan 0.000 0.456 100 R N 1.021 121.505 120.500 -0.027 0.000 2.357 100 R HA -0.066 4.274 4.340 0.000 0.000 0.202 100 R C -0.443 175.873 176.300 0.028 0.000 1.047 100 R CA 0.573 56.684 56.100 0.019 0.000 1.034 100 R CB -0.195 30.140 30.300 0.059 0.000 0.875 100 R HN 0.352 nan 8.270 nan 0.000 0.473 101 E N -0.145 120.075 120.200 0.034 0.000 2.908 101 E HA 0.274 4.624 4.350 0.000 0.000 0.291 101 E C -0.189 176.439 176.600 0.046 0.000 1.154 101 E CA -0.328 56.096 56.400 0.041 0.000 0.784 101 E CB 0.904 30.636 29.700 0.054 0.000 1.500 101 E HN -0.131 nan 8.360 nan 0.000 0.382 102 R N 0.179 120.698 120.500 0.032 0.000 4.999 102 R HA 0.504 4.844 4.340 0.000 0.000 0.115 102 R C -0.411 175.905 176.300 0.027 0.000 1.404 102 R CA 0.665 56.787 56.100 0.036 0.000 0.925 102 R CB -0.226 30.093 30.300 0.031 0.000 1.282 102 R HN 0.415 nan 8.270 nan 0.000 0.405 103 T N -0.122 114.442 114.554 0.017 0.000 0.541 103 T HA -0.069 4.281 4.350 0.000 0.000 0.774 103 T C 0.321 175.029 174.700 0.015 0.000 0.992 103 T CA 0.113 62.220 62.100 0.013 0.000 4.077 103 T CB -0.780 68.096 68.868 0.014 0.000 2.303 103 T HN 0.656 nan 8.240 nan 0.000 0.398 104 G N 0.939 109.745 108.800 0.010 0.000 2.341 104 G HA2 0.249 4.209 3.960 0.000 0.000 0.231 104 G HA3 0.249 4.209 3.960 0.000 0.000 0.231 104 G C 0.764 175.673 174.900 0.016 0.000 1.206 104 G CA 0.596 45.702 45.100 0.011 0.000 0.865 104 G HN 1.168 nan 8.290 nan 0.000 0.515 105 K N -0.485 119.925 120.400 0.018 0.000 3.547 105 K HA -0.252 4.068 4.320 0.000 0.000 0.309 105 K C 1.272 177.889 176.600 0.029 0.000 1.324 105 K CA 1.849 58.148 56.287 0.021 0.000 0.988 105 K CB -1.983 30.527 32.500 0.017 0.000 1.261 105 K HN 1.201 nan 8.250 nan 0.000 0.444 106 A N -0.966 121.875 122.820 0.035 0.000 2.048 106 A HA 0.591 4.911 4.320 0.000 0.000 0.197 106 A C 1.958 179.582 177.584 0.067 0.000 1.486 106 A CA 0.999 53.067 52.037 0.050 0.000 1.029 106 A CB 0.033 19.061 19.000 0.048 0.000 1.101 106 A HN 0.298 nan 8.150 nan 0.000 0.470 107 A N 0.959 123.806 122.820 0.045 0.000 1.833 107 A HA 0.152 4.472 4.320 0.000 0.000 0.215 107 A C 1.058 178.669 177.584 0.044 0.000 1.275 107 A CA 0.652 52.709 52.037 0.033 0.000 0.602 107 A CB -0.734 18.270 19.000 0.007 0.000 0.929 107 A HN 0.472 nan 8.150 nan 0.000 0.462 108 R N 0.090 120.608 120.500 0.030 0.000 4.217 108 R HA -0.180 4.160 4.340 0.000 0.000 0.102 108 R C 0.436 176.765 176.300 0.049 0.000 0.393 108 R CA 0.424 56.542 56.100 0.031 0.000 0.769 108 R CB -0.916 29.400 30.300 0.028 0.000 1.245 108 R HN 0.618 nan 8.270 nan 0.000 0.236 109 I N 1.481 122.078 120.570 0.045 0.000 2.186 109 I HA -0.126 4.044 4.170 0.000 0.000 0.228 109 I C 1.163 177.311 176.117 0.051 0.000 1.062 109 I CA 1.208 62.547 61.300 0.066 0.000 1.347 109 I CB -0.122 37.911 38.000 0.055 0.000 1.122 109 I HN 0.534 nan 8.210 nan 0.000 0.402 110 K N -0.562 119.859 120.400 0.035 0.000 2.410 110 K HA 0.332 4.652 4.320 0.000 0.000 0.261 110 K C -1.404 175.205 176.600 0.016 0.000 0.847 110 K CA -0.658 55.644 56.287 0.025 0.000 0.673 110 K CB 1.183 33.699 32.500 0.026 0.000 1.377 110 K HN -0.022 nan 8.250 nan 0.000 0.330 111 E N 1.190 121.397 120.200 0.011 0.000 2.908 111 E HA 0.250 4.600 4.350 0.000 0.000 0.291 111 E C -0.447 176.155 176.600 0.003 0.000 1.154 111 E CA -0.245 56.158 56.400 0.005 0.000 0.784 111 E CB 1.430 31.132 29.700 0.003 0.000 1.500 111 E HN 0.428 nan 8.360 nan 0.000 0.382 112 R N 1.833 122.335 120.500 0.003 0.000 2.309 112 R HA 0.090 4.430 4.340 0.000 0.000 0.159 112 R C -0.049 176.251 176.300 -0.001 0.000 0.734 112 R CA 1.235 57.337 56.100 0.003 0.000 1.244 112 R CB -0.130 30.172 30.300 0.003 0.000 0.574 112 R HN 0.573 nan 8.270 nan 0.000 0.582 113 L N 0.090 121.310 121.223 -0.004 0.000 1.096 113 L HA -0.182 4.158 4.340 0.000 0.000 0.399 113 L C -1.846 175.022 176.870 -0.003 0.000 1.003 113 L CA -0.011 54.826 54.840 -0.006 0.000 1.217 113 L CB -0.125 41.931 42.059 -0.006 0.000 0.817 113 L HN 0.776 nan 8.230 nan 0.000 0.447 114 N N 0.000 118.697 118.700 -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 53.048 53.050 -0.003 0.000 0.885 114 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 114 N HN 0.000 nan 8.380 nan 0.000 0.667