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 1yl3_1_M DATA FIRST_RESID 4 DATA SEQUENCE AEFDADVIVD ARDCIMGRVA SQVAEQALDG ETVAVVNAER AVITGREEQI DATA SEQUENCE VEKYEKRVDI GNDNGYFYPK RPDGIFKRTI RGMLPXKKQR GREAFESVRV DATA SEQUENCE YLGNPYDXXX XXXXXXXXXX XXXXXXXTLG EISETLGA 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.009 177.584 -0.958 0.000 1.274 4 A CA 0.000 51.819 52.037 -0.364 0.000 0.836 4 A CB 0.000 18.862 19.000 -0.231 0.000 0.831 5 E N -0.561 119.483 120.200 -0.260 0.000 2.677 5 E HA 0.188 4.538 4.350 -0.000 0.000 0.283 5 E C -0.483 175.697 176.600 -0.701 0.000 1.105 5 E CA 1.771 58.146 56.400 -0.041 0.000 1.043 5 E CB -0.223 29.506 29.700 0.048 0.000 1.073 5 E HN 0.951 nan 8.360 nan 0.000 0.467 6 F N -0.990 118.927 119.950 -0.056 0.000 4.183 6 F HA 0.217 4.744 4.527 0.000 0.000 0.334 6 F C 1.102 176.873 175.800 -0.050 0.000 1.111 6 F CA -0.188 57.749 58.000 -0.105 0.000 0.867 6 F CB -0.618 38.248 39.000 -0.224 0.000 1.812 6 F HN 0.489 nan 8.300 nan 0.000 0.515 7 D N 1.003 121.495 120.400 0.153 0.000 1.989 7 D HA 0.354 4.994 4.640 -0.000 0.000 0.259 7 D C 0.877 177.214 176.300 0.062 0.000 0.992 7 D CA 1.223 55.267 54.000 0.073 0.000 0.912 7 D CB -0.395 40.424 40.800 0.032 0.000 1.083 7 D HN 0.772 nan 8.370 nan 0.000 0.441 8 A N -0.809 122.031 122.820 0.032 0.000 2.413 8 A HA -0.088 4.232 4.320 -0.000 0.000 0.220 8 A C 1.029 178.619 177.584 0.010 0.000 2.887 8 A CA 0.538 52.594 52.037 0.032 0.000 1.578 8 A CB -1.521 17.507 19.000 0.046 0.000 0.158 8 A HN 0.316 nan 8.150 nan 0.000 0.557 9 D N 0.343 120.741 120.400 -0.004 0.000 2.469 9 D HA -0.164 4.476 4.640 -0.000 0.000 0.216 9 D C 0.512 176.805 176.300 -0.012 0.000 1.104 9 D CA 2.587 56.581 54.000 -0.011 0.000 0.950 9 D CB 0.055 40.841 40.800 -0.023 0.000 1.283 9 D HN 0.395 nan 8.370 nan 0.000 0.502 10 V N 2.296 122.195 119.914 -0.025 0.000 2.299 10 V HA 0.164 4.284 4.120 -0.000 0.000 0.255 10 V C 0.422 176.510 176.094 -0.009 0.000 1.100 10 V CA -0.114 62.175 62.300 -0.019 0.000 0.938 10 V CB 0.458 32.263 31.823 -0.029 0.000 1.139 10 V HN 0.153 nan 8.190 nan 0.000 0.490 11 I N 5.642 126.217 120.570 0.008 0.000 2.366 11 I HA 0.108 4.278 4.170 -0.000 0.000 0.302 11 I C -0.142 175.995 176.117 0.033 0.000 1.194 11 I CA 0.432 61.750 61.300 0.029 0.000 1.667 11 I CB -0.244 37.777 38.000 0.035 0.000 1.501 11 I HN 0.348 nan 8.210 nan 0.000 0.776 12 V N 3.884 123.821 119.914 0.037 0.000 2.864 12 V HA 0.595 4.715 4.120 -0.000 0.000 0.314 12 V C -0.366 175.766 176.094 0.063 0.000 1.073 12 V CA -0.752 61.572 62.300 0.039 0.000 0.956 12 V CB 2.289 34.124 31.823 0.021 0.000 1.023 12 V HN 0.596 nan 8.190 nan 0.000 0.435 13 D N 1.346 121.780 120.400 0.056 0.000 2.583 13 D HA 0.789 5.429 4.640 -0.000 0.000 0.248 13 D C -0.296 176.039 176.300 0.059 0.000 1.209 13 D CA -0.249 53.794 54.000 0.073 0.000 0.848 13 D CB 2.401 43.242 40.800 0.069 0.000 1.431 13 D HN 0.710 nan 8.370 nan 0.000 0.436 14 A N 0.371 123.237 122.820 0.077 0.000 3.934 14 A HA 0.947 5.267 4.320 -0.000 0.000 0.163 14 A C -0.598 177.014 177.584 0.048 0.000 1.103 14 A CA -0.431 51.640 52.037 0.055 0.000 1.170 14 A CB 0.241 19.287 19.000 0.077 0.000 1.564 14 A HN 0.751 nan 8.150 nan 0.000 0.705 15 R N -1.572 118.956 120.500 0.046 0.000 5.096 15 R HA -0.056 4.284 4.340 -0.000 0.000 0.368 15 R C -0.714 175.592 176.300 0.011 0.000 1.022 15 R CA 0.259 56.380 56.100 0.036 0.000 1.379 15 R CB -1.131 29.191 30.300 0.035 0.000 2.344 15 R HN 0.832 nan 8.270 nan 0.000 0.763 16 D N -1.818 118.585 120.400 0.006 0.000 2.550 16 D HA -0.281 4.359 4.640 -0.000 0.000 0.169 16 D C 0.815 177.102 176.300 -0.021 0.000 1.466 16 D CA 2.252 56.249 54.000 -0.006 0.000 1.315 16 D CB -1.372 39.426 40.800 -0.003 0.000 1.201 16 D HN 0.726 nan 8.370 nan 0.000 0.420 17 C N 1.017 120.299 119.300 -0.029 0.000 2.939 17 C HA 0.165 4.625 4.460 -0.000 0.000 0.377 17 C C 1.536 176.488 174.990 -0.063 0.000 1.266 17 C CA -0.738 58.251 59.018 -0.048 0.000 1.931 17 C CB -0.433 27.269 27.740 -0.063 0.000 2.591 17 C HN 0.454 nan 8.230 nan 0.000 0.733 18 I N 1.359 121.887 120.570 -0.070 0.000 2.306 18 I HA 0.217 4.387 4.170 -0.000 0.000 0.288 18 I C 0.236 176.287 176.117 -0.110 0.000 1.036 18 I CA -0.494 60.761 61.300 -0.075 0.000 1.221 18 I CB 0.667 38.633 38.000 -0.058 0.000 1.385 18 I HN 0.724 nan 8.210 nan 0.000 0.472 19 M N 8.147 127.663 119.600 -0.139 0.000 3.268 19 M HA 0.282 4.762 4.480 -0.000 0.000 0.249 19 M C 0.308 176.512 176.300 -0.160 0.000 1.527 19 M CA -0.123 55.054 55.300 -0.206 0.000 1.645 19 M CB -1.113 31.318 32.600 -0.282 0.000 1.193 19 M HN 0.728 nan 8.290 nan 0.000 0.534 20 G N 1.874 110.596 108.800 -0.130 0.000 3.125 20 G HA2 0.064 4.024 3.960 -0.000 0.000 0.136 20 G HA3 0.064 4.024 3.960 -0.000 0.000 0.136 20 G C 0.690 175.540 174.900 -0.083 0.000 1.411 20 G CA -0.531 44.516 45.100 -0.089 0.000 1.130 20 G HN 0.435 nan 8.290 nan 0.000 0.701 21 R N 1.151 121.611 120.500 -0.067 0.000 2.293 21 R HA 0.170 4.510 4.340 -0.000 0.000 0.219 21 R C 2.166 178.421 176.300 -0.076 0.000 1.091 21 R CA 0.844 56.907 56.100 -0.060 0.000 1.004 21 R CB -1.012 29.260 30.300 -0.046 0.000 0.865 21 R HN 0.285 nan 8.270 nan 0.000 0.469 22 V N 0.853 120.708 119.914 -0.098 0.000 2.261 22 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 22 V C 2.318 178.339 176.094 -0.122 0.000 1.047 22 V CA 2.081 64.314 62.300 -0.112 0.000 1.015 22 V CB -0.905 30.826 31.823 -0.154 0.000 0.642 22 V HN 0.458 nan 8.190 nan 0.000 0.446 23 A N 0.698 123.427 122.820 -0.150 0.000 1.841 23 A HA -0.279 4.041 4.320 -0.000 0.000 0.216 23 A C 2.580 180.104 177.584 -0.101 0.000 1.199 23 A CA 2.986 54.941 52.037 -0.137 0.000 0.621 23 A CB -1.289 17.630 19.000 -0.135 0.000 0.835 23 A HN 0.742 nan 8.150 nan 0.000 0.445 24 S N -0.289 115.361 115.700 -0.084 0.000 2.408 24 S HA -0.420 4.050 4.470 -0.000 0.000 0.241 24 S C 1.968 176.529 174.600 -0.065 0.000 1.080 24 S CA 2.270 60.430 58.200 -0.066 0.000 1.109 24 S CB -0.893 62.276 63.200 -0.051 0.000 0.966 24 S HN 0.698 nan 8.310 nan 0.000 0.449 25 Q N 0.428 120.190 119.800 -0.063 0.000 2.049 25 Q HA 0.000 4.340 4.340 -0.000 0.000 0.198 25 Q C 2.498 178.459 176.000 -0.065 0.000 0.971 25 Q CA 1.387 57.156 55.803 -0.056 0.000 0.833 25 Q CB -0.620 28.089 28.738 -0.048 0.000 0.896 25 Q HN 0.515 nan 8.270 nan 0.000 0.434 26 V N 1.626 121.495 119.914 -0.074 0.000 2.265 26 V HA -0.426 3.694 4.120 -0.000 0.000 0.259 26 V C 2.235 178.274 176.094 -0.092 0.000 1.084 26 V CA 2.249 64.501 62.300 -0.080 0.000 1.076 26 V CB -1.205 30.561 31.823 -0.095 0.000 0.680 26 V HN 0.498 nan 8.190 nan 0.000 0.452 27 A N -0.310 122.448 122.820 -0.103 0.000 1.848 27 A HA -0.234 4.086 4.320 -0.000 0.000 0.211 27 A C 2.033 179.565 177.584 -0.087 0.000 1.225 27 A CA 1.835 53.802 52.037 -0.116 0.000 0.637 27 A CB -0.869 18.066 19.000 -0.108 0.000 0.867 27 A HN 0.605 nan 8.150 nan 0.000 0.463 28 E N -0.413 119.747 120.200 -0.066 0.000 2.245 28 E HA -0.338 4.012 4.350 -0.000 0.000 0.217 28 E C 1.984 178.556 176.600 -0.046 0.000 1.069 28 E CA 1.938 58.309 56.400 -0.049 0.000 0.877 28 E CB -0.610 29.067 29.700 -0.039 0.000 0.757 28 E HN 0.652 nan 8.360 nan 0.000 0.464 29 Q N 0.020 119.790 119.800 -0.050 0.000 2.020 29 Q HA 0.005 4.345 4.340 -0.000 0.000 0.198 29 Q C 2.332 178.302 176.000 -0.050 0.000 0.974 29 Q CA 1.314 57.091 55.803 -0.043 0.000 0.829 29 Q CB -0.753 27.961 28.738 -0.041 0.000 0.894 29 Q HN 0.328 nan 8.270 nan 0.000 0.433 30 A N 1.686 124.464 122.820 -0.069 0.000 1.873 30 A HA -0.266 4.054 4.320 -0.000 0.000 0.219 30 A C 2.237 179.783 177.584 -0.062 0.000 1.269 30 A CA 1.892 53.880 52.037 -0.081 0.000 0.671 30 A CB -1.290 17.630 19.000 -0.134 0.000 0.842 30 A HN 0.359 nan 8.150 nan 0.000 0.460 31 L N -0.897 120.286 121.223 -0.068 0.000 1.978 31 L HA -0.378 3.962 4.340 -0.000 0.000 0.235 31 L C 2.420 179.275 176.870 -0.026 0.000 1.094 31 L CA 2.226 57.040 54.840 -0.044 0.000 0.814 31 L CB -0.928 41.105 42.059 -0.043 0.000 0.911 31 L HN 0.482 nan 8.230 nan 0.000 0.442 32 D N -0.166 120.219 120.400 -0.025 0.000 2.242 32 D HA -0.205 4.435 4.640 -0.000 0.000 0.190 32 D C 1.197 177.489 176.300 -0.014 0.000 1.012 32 D CA 1.873 55.863 54.000 -0.017 0.000 0.875 32 D CB -0.361 40.428 40.800 -0.018 0.000 0.922 32 D HN 0.650 nan 8.370 nan 0.000 0.448 33 G N -0.030 108.758 108.800 -0.019 0.000 2.467 33 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.226 33 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.226 33 G C -0.704 174.185 174.900 -0.018 0.000 1.162 33 G CA -0.600 44.492 45.100 -0.014 0.000 0.838 33 G HN 0.181 nan 8.290 nan 0.000 0.498 34 E N 1.605 121.790 120.200 -0.027 0.000 2.235 34 E HA 0.369 4.719 4.350 -0.000 0.000 0.252 34 E C 0.367 176.943 176.600 -0.039 0.000 0.886 34 E CA -0.626 55.757 56.400 -0.029 0.000 0.767 34 E CB 1.616 31.300 29.700 -0.027 0.000 1.205 34 E HN 0.434 nan 8.360 nan 0.000 0.421 35 T N -0.380 114.150 114.554 -0.040 0.000 2.829 35 T HA 0.178 4.528 4.350 -0.000 0.000 0.293 35 T C 0.245 174.905 174.700 -0.067 0.000 0.970 35 T CA -0.467 61.599 62.100 -0.057 0.000 1.168 35 T CB 0.205 69.034 68.868 -0.064 0.000 0.911 35 T HN 0.044 nan 8.240 nan 0.000 0.535 36 V N 2.905 122.774 119.914 -0.074 0.000 2.513 36 V HA 0.798 4.918 4.120 -0.000 0.000 0.299 36 V C 0.327 176.371 176.094 -0.083 0.000 1.035 36 V CA -1.051 61.209 62.300 -0.065 0.000 0.889 36 V CB 1.447 33.240 31.823 -0.050 0.000 0.988 36 V HN 1.274 nan 8.190 nan 0.000 0.440 37 A N 4.142 126.919 122.820 -0.071 0.000 2.343 37 A HA 0.923 5.243 4.320 -0.000 0.000 0.308 37 A C -1.076 176.524 177.584 0.027 0.000 1.092 37 A CA -0.501 51.495 52.037 -0.067 0.000 0.751 37 A CB 1.617 20.504 19.000 -0.188 0.000 1.203 37 A HN 0.750 nan 8.150 nan 0.000 0.452 38 V N 2.227 122.190 119.914 0.082 0.000 3.012 38 V HA 0.703 4.823 4.120 -0.000 0.000 0.307 38 V C -0.395 175.790 176.094 0.151 0.000 1.166 38 V CA -0.590 61.772 62.300 0.103 0.000 0.974 38 V CB 1.934 33.797 31.823 0.067 0.000 1.040 38 V HN 1.053 nan 8.190 nan 0.000 0.428 39 V N 1.144 121.154 119.914 0.159 0.000 3.141 39 V HA 0.838 4.958 4.120 -0.000 0.000 0.312 39 V C -0.065 176.105 176.094 0.127 0.000 1.157 39 V CA -0.532 61.865 62.300 0.162 0.000 1.041 39 V CB 2.021 33.973 31.823 0.215 0.000 1.071 39 V HN 0.842 nan 8.190 nan 0.000 0.441 40 N N -0.962 117.797 118.700 0.100 0.000 2.471 40 N HA -0.078 4.662 4.740 -0.000 0.000 0.159 40 N C 0.956 176.517 175.510 0.085 0.000 1.660 40 N CA 1.402 54.510 53.050 0.097 0.000 3.283 40 N CB -1.088 37.471 38.487 0.121 0.000 1.504 40 N HN 1.548 nan 8.380 nan 0.000 1.129 41 A N 1.726 124.573 122.820 0.045 0.000 4.886 41 A HA -0.451 3.869 4.320 -0.000 0.000 0.374 41 A C 1.755 179.404 177.584 0.108 0.000 1.480 41 A CA 3.966 55.949 52.037 -0.090 0.000 0.838 41 A CB -1.817 17.030 19.000 -0.254 0.000 1.453 41 A HN 0.631 nan 8.150 nan 0.000 0.433 42 E N 0.159 120.376 120.200 0.027 0.000 2.332 42 E HA -0.378 3.972 4.350 -0.000 0.000 0.243 42 E C 1.859 178.500 176.600 0.068 0.000 1.088 42 E CA 2.330 58.758 56.400 0.045 0.000 1.048 42 E CB -0.781 28.933 29.700 0.023 0.000 0.911 42 E HN 0.838 nan 8.360 nan 0.000 0.487 43 R N 1.886 122.426 120.500 0.067 0.000 2.307 43 R HA 0.160 4.500 4.340 -0.000 0.000 0.199 43 R C 1.433 177.767 176.300 0.057 0.000 1.000 43 R CA 0.570 56.702 56.100 0.054 0.000 1.023 43 R CB -0.008 30.318 30.300 0.043 0.000 0.908 43 R HN 0.314 nan 8.270 nan 0.000 0.473 44 A N 0.103 122.978 122.820 0.092 0.000 2.523 44 A HA 0.420 4.740 4.320 -0.000 0.000 0.251 44 A C 0.008 177.602 177.584 0.016 0.000 1.706 44 A CA -0.115 51.951 52.037 0.048 0.000 0.847 44 A CB 0.309 19.335 19.000 0.043 0.000 1.571 44 A HN 0.079 nan 8.150 nan 0.000 0.625 45 V N -1.965 117.931 119.914 -0.030 0.000 3.226 45 V HA 0.632 4.752 4.120 -0.000 0.000 0.304 45 V C -0.952 175.096 176.094 -0.077 0.000 1.336 45 V CA -0.336 61.941 62.300 -0.039 0.000 1.066 45 V CB 1.876 33.680 31.823 -0.033 0.000 1.087 45 V HN 0.747 nan 8.190 nan 0.000 0.451 46 I N 0.238 120.765 120.570 -0.073 0.000 2.739 46 I HA 0.261 4.431 4.170 -0.000 0.000 0.288 46 I C -0.345 175.731 176.117 -0.069 0.000 1.582 46 I CA -0.514 60.730 61.300 -0.093 0.000 1.035 46 I CB 2.585 40.494 38.000 -0.151 0.000 1.432 46 I HN 0.915 nan 8.210 nan 0.000 0.444 47 T N 2.573 117.094 114.554 -0.055 0.000 2.222 47 T HA -0.106 4.244 4.350 -0.000 0.000 0.214 47 T C 0.913 175.597 174.700 -0.027 0.000 1.016 47 T CA 0.515 62.594 62.100 -0.034 0.000 1.386 47 T CB -0.388 68.465 68.868 -0.025 0.000 1.003 47 T HN 0.920 nan 8.240 nan 0.000 0.403 48 G N 1.845 110.634 108.800 -0.018 0.000 2.443 48 G HA2 0.237 4.197 3.960 -0.000 0.000 0.286 48 G HA3 0.237 4.197 3.960 -0.000 0.000 0.286 48 G C 0.500 175.396 174.900 -0.007 0.000 1.393 48 G CA -0.478 44.615 45.100 -0.012 0.000 1.080 48 G HN 1.066 nan 8.290 nan 0.000 0.566 49 R N -0.986 119.513 120.500 -0.002 0.000 3.423 49 R HA -0.182 4.158 4.340 -0.000 0.000 0.271 49 R C 1.388 177.691 176.300 0.005 0.000 1.093 49 R CA 0.908 57.009 56.100 0.003 0.000 0.730 49 R CB -2.067 28.236 30.300 0.005 0.000 1.190 49 R HN 0.888 nan 8.270 nan 0.000 0.437 50 E N 1.188 121.390 120.200 0.002 0.000 2.257 50 E HA -0.352 3.998 4.350 -0.000 0.000 0.229 50 E C 1.318 177.925 176.600 0.012 0.000 1.089 50 E CA 2.569 58.971 56.400 0.003 0.000 0.947 50 E CB -0.146 29.557 29.700 0.004 0.000 0.808 50 E HN 0.678 nan 8.360 nan 0.000 0.471 51 E N 1.199 121.407 120.200 0.014 0.000 1.987 51 E HA -0.274 4.076 4.350 -0.000 0.000 0.214 51 E C 2.159 178.775 176.600 0.026 0.000 1.012 51 E CA 1.777 58.188 56.400 0.019 0.000 0.881 51 E CB -0.330 29.379 29.700 0.015 0.000 0.806 51 E HN 0.292 nan 8.360 nan 0.000 0.516 52 Q N 0.037 119.852 119.800 0.025 0.000 2.268 52 Q HA -0.223 4.117 4.340 -0.000 0.000 0.210 52 Q C 2.256 178.284 176.000 0.047 0.000 0.988 52 Q CA 1.143 56.966 55.803 0.033 0.000 0.883 52 Q CB -0.347 28.407 28.738 0.026 0.000 0.911 52 Q HN 0.283 nan 8.270 nan 0.000 0.430 53 I N 0.095 120.686 120.570 0.035 0.000 2.099 53 I HA -0.302 3.868 4.170 -0.000 0.000 0.239 53 I C 2.019 178.180 176.117 0.073 0.000 1.066 53 I CA 1.269 62.588 61.300 0.032 0.000 1.324 53 I CB -0.374 37.620 38.000 -0.010 0.000 1.037 53 I HN 0.005 nan 8.210 nan 0.000 0.401 54 V N 0.516 120.465 119.914 0.060 0.000 2.250 54 V HA -0.384 3.736 4.120 -0.000 0.000 0.250 54 V C 2.267 178.432 176.094 0.118 0.000 1.060 54 V CA 2.301 64.653 62.300 0.088 0.000 1.030 54 V CB -1.365 30.493 31.823 0.058 0.000 0.643 54 V HN 0.491 nan 8.190 nan 0.000 0.445 55 E N 0.691 120.940 120.200 0.083 0.000 2.041 55 E HA -0.325 4.025 4.350 -0.000 0.000 0.227 55 E C 2.250 178.911 176.600 0.101 0.000 1.039 55 E CA 2.069 58.512 56.400 0.072 0.000 0.904 55 E CB -0.371 29.361 29.700 0.053 0.000 0.808 55 E HN 0.548 nan 8.360 nan 0.000 0.510 56 K N 0.239 120.714 120.400 0.125 0.000 2.090 56 K HA -0.250 4.070 4.320 -0.000 0.000 0.218 56 K C 2.141 178.855 176.600 0.191 0.000 1.055 56 K CA 1.856 58.238 56.287 0.158 0.000 0.941 56 K CB -1.209 31.426 32.500 0.225 0.000 0.722 56 K HN 0.305 nan 8.250 nan 0.000 0.458 57 Y N 1.636 121.966 120.300 0.051 0.000 2.224 57 Y HA -0.134 4.416 4.550 -0.000 0.000 0.289 57 Y C 2.433 178.371 175.900 0.063 0.000 1.146 57 Y CA 1.226 59.370 58.100 0.073 0.000 1.182 57 Y CB -0.443 38.065 38.460 0.080 0.000 0.983 57 Y HN 0.285 nan 8.280 nan 0.000 0.524 58 E N -0.273 119.994 120.200 0.113 0.000 2.204 58 E HA -0.179 4.171 4.350 -0.000 0.000 0.195 58 E C 2.103 178.668 176.600 -0.057 0.000 0.990 58 E CA 0.775 57.195 56.400 0.033 0.000 0.821 58 E CB -0.015 29.700 29.700 0.025 0.000 0.750 58 E HN 0.313 nan 8.360 nan 0.000 0.477 59 K N 0.556 120.923 120.400 -0.055 0.000 2.052 59 K HA -0.245 4.075 4.320 -0.000 0.000 0.215 59 K C 2.040 178.476 176.600 -0.274 0.000 1.053 59 K CA 1.264 57.477 56.287 -0.125 0.000 0.934 59 K CB -0.197 32.266 32.500 -0.063 0.000 0.717 59 K HN 0.056 nan 8.250 nan 0.000 0.450 60 R N 0.862 121.252 120.500 -0.184 0.000 2.103 60 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 60 R C 2.480 178.583 176.300 -0.328 0.000 1.132 60 R CA 0.966 57.021 56.100 -0.075 0.000 0.925 60 R CB -1.546 28.820 30.300 0.110 0.000 0.842 60 R HN 0.085 nan 8.270 nan 0.000 0.430 61 V N 2.618 122.493 119.914 -0.066 0.000 2.240 61 V HA -0.334 3.786 4.120 -0.000 0.000 0.257 61 V C 1.724 177.773 176.094 -0.074 0.000 1.067 61 V CA 2.665 64.959 62.300 -0.011 0.000 1.067 61 V CB -0.478 31.356 31.823 0.018 0.000 0.683 61 V HN 0.531 nan 8.190 nan 0.000 0.461 62 D N -1.241 119.072 120.400 -0.145 0.000 2.360 62 D HA 0.062 4.702 4.640 -0.000 0.000 0.210 62 D C 0.933 177.101 176.300 -0.219 0.000 1.047 62 D CA -0.068 53.859 54.000 -0.121 0.000 0.854 62 D CB -0.224 40.531 40.800 -0.074 0.000 0.936 62 D HN 0.488 nan 8.370 nan 0.000 0.514 63 I N 2.206 122.481 120.570 -0.492 0.000 3.262 63 I HA 0.009 4.179 4.170 -0.000 0.000 0.319 63 I C 0.608 176.602 176.117 -0.204 0.000 1.159 63 I CA 0.454 61.427 61.300 -0.544 0.000 2.207 63 I CB -0.448 36.911 38.000 -1.068 0.000 1.674 63 I HN -0.031 nan 8.210 nan 0.000 1.058 64 G N 5.573 114.331 108.800 -0.069 0.000 2.675 64 G HA2 0.423 4.383 3.960 -0.000 0.000 0.297 64 G HA3 0.423 4.383 3.960 -0.000 0.000 0.297 64 G C -0.616 174.288 174.900 0.007 0.000 1.399 64 G CA -0.622 44.516 45.100 0.062 0.000 0.981 64 G HN 0.381 nan 8.290 nan 0.000 0.519 65 N N 1.934 120.656 118.700 0.036 0.000 2.432 65 N HA 0.244 4.984 4.740 -0.000 0.000 0.292 65 N C 0.171 175.696 175.510 0.025 0.000 1.193 65 N CA -0.606 52.430 53.050 -0.022 0.000 0.878 65 N CB 2.281 40.705 38.487 -0.104 0.000 1.252 65 N HN 0.334 nan 8.380 nan 0.000 0.520 66 D N 0.824 121.226 120.400 0.004 0.000 2.286 66 D HA -0.222 4.418 4.640 -0.000 0.000 0.197 66 D C 1.315 177.622 176.300 0.012 0.000 1.015 66 D CA 1.387 55.391 54.000 0.007 0.000 0.871 66 D CB -0.182 40.618 40.800 -0.000 0.000 1.044 66 D HN 0.518 nan 8.370 nan 0.000 0.459 67 N N 0.273 118.986 118.700 0.022 0.000 2.313 67 N HA -0.183 4.557 4.740 -0.000 0.000 0.196 67 N C 0.984 176.474 175.510 -0.032 0.000 0.995 67 N CA 1.666 54.727 53.050 0.018 0.000 0.899 67 N CB 0.034 38.557 38.487 0.060 0.000 0.977 67 N HN 0.408 nan 8.380 nan 0.000 0.451 68 G N -1.911 106.878 108.800 -0.019 0.000 2.286 68 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.118 68 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.118 68 G C -1.312 173.568 174.900 -0.033 0.000 1.267 68 G CA -0.208 44.758 45.100 -0.224 0.000 1.171 68 G HN 0.135 nan 8.290 nan 0.000 0.465 69 Y N -0.201 119.899 120.300 -0.333 0.000 3.265 69 Y HA -0.162 4.388 4.550 -0.000 0.000 0.194 69 Y C 1.450 177.498 175.900 0.248 0.000 1.928 69 Y CA 0.299 58.415 58.100 0.026 0.000 1.438 69 Y CB -2.258 36.312 38.460 0.184 0.000 1.635 69 Y HN 0.603 nan 8.280 nan 0.000 0.466 70 F N -0.640 119.430 119.950 0.200 0.000 1.995 70 F HA -0.091 4.436 4.527 -0.000 0.000 0.300 70 F C 0.870 176.918 175.800 0.413 0.000 1.256 70 F CA 1.926 60.038 58.000 0.188 0.000 1.191 70 F CB -0.325 38.693 39.000 0.029 0.000 0.950 70 F HN 0.165 nan 8.300 nan 0.000 0.517 71 Y N -1.036 119.410 120.300 0.242 0.000 2.854 71 Y HA -0.073 4.477 4.550 -0.000 0.000 0.032 71 Y C -2.243 173.702 175.900 0.075 0.000 2.186 71 Y CA -1.621 56.543 58.100 0.105 0.000 1.172 71 Y CB -2.565 35.934 38.460 0.066 0.000 1.865 71 Y HN 0.038 nan 8.280 nan 0.000 0.288 72 P HA -0.058 nan 4.420 nan 0.000 0.267 72 P C 0.120 177.476 177.300 0.094 0.000 1.175 72 P CA 0.377 63.517 63.100 0.066 0.000 0.763 72 P CB 0.859 32.577 31.700 0.030 0.000 0.795 73 K N 0.828 121.267 120.400 0.064 0.000 2.358 73 K HA 0.149 4.469 4.320 -0.000 0.000 0.200 73 K C 0.418 177.049 176.600 0.051 0.000 1.030 73 K CA -0.078 56.251 56.287 0.071 0.000 1.097 73 K CB 0.351 32.887 32.500 0.060 0.000 0.862 73 K HN 0.295 nan 8.250 nan 0.000 0.534 74 R N 0.187 120.700 120.500 0.022 0.000 2.828 74 R HA 0.236 4.576 4.340 -0.000 0.000 0.264 74 R C -1.909 174.356 176.300 -0.058 0.000 1.022 74 R CA -2.536 53.553 56.100 -0.018 0.000 1.021 74 R CB -0.122 30.151 30.300 -0.045 0.000 1.163 74 R HN -0.202 nan 8.270 nan 0.000 0.494 75 P HA -0.245 nan 4.420 nan 0.000 0.216 75 P C -0.168 176.834 177.300 -0.497 0.000 1.157 75 P CA 1.569 64.478 63.100 -0.319 0.000 0.880 75 P CB 0.187 31.633 31.700 -0.422 0.000 0.791 76 D N 0.499 120.655 120.400 -0.408 0.000 2.472 76 D HA -0.238 4.402 4.640 -0.000 0.000 0.194 76 D C 2.387 178.564 176.300 -0.204 0.000 1.023 76 D CA 2.149 55.943 54.000 -0.343 0.000 0.869 76 D CB -1.696 38.988 40.800 -0.194 0.000 0.997 76 D HN 0.288 nan 8.370 nan 0.000 0.463 77 G N 0.660 109.407 108.800 -0.088 0.000 2.511 77 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 77 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 77 G C 1.843 176.821 174.900 0.130 0.000 1.218 77 G CA 1.121 46.231 45.100 0.017 0.000 0.788 77 G HN 0.355 nan 8.290 nan 0.000 0.560 78 I N 0.206 120.898 120.570 0.203 0.000 2.181 78 I HA -0.361 3.809 4.170 -0.000 0.000 0.240 78 I C 2.642 179.096 176.117 0.563 0.000 1.006 78 I CA 1.898 63.487 61.300 0.481 0.000 1.284 78 I CB -0.361 37.963 38.000 0.541 0.000 0.990 78 I HN 0.097 nan 8.210 nan 0.000 0.408 79 F N 0.850 120.840 119.950 0.067 0.000 2.051 79 F HA -0.187 4.340 4.527 0.000 0.000 0.296 79 F C 2.443 178.255 175.800 0.020 0.000 1.122 79 F CA 1.055 59.069 58.000 0.023 0.000 1.201 79 F CB -1.492 37.491 39.000 -0.028 0.000 0.978 79 F HN -0.021 nan 8.300 nan 0.000 0.472 80 K N 0.646 121.184 120.400 0.230 0.000 2.023 80 K HA -0.264 4.056 4.320 -0.000 0.000 0.227 80 K C 2.058 178.741 176.600 0.138 0.000 1.054 80 K CA 1.639 58.004 56.287 0.130 0.000 0.977 80 K CB -1.077 31.470 32.500 0.077 0.000 0.733 80 K HN 0.179 nan 8.250 nan 0.000 0.451 81 R N 0.394 120.975 120.500 0.135 0.000 2.113 81 R HA -0.142 4.198 4.340 -0.000 0.000 0.231 81 R C 2.652 179.023 176.300 0.119 0.000 1.129 81 R CA 2.172 58.334 56.100 0.103 0.000 0.915 81 R CB -1.790 28.550 30.300 0.066 0.000 0.837 81 R HN 0.712 nan 8.270 nan 0.000 0.430 82 T N 1.100 115.748 114.554 0.158 0.000 2.527 82 T HA -0.274 4.076 4.350 -0.000 0.000 0.258 82 T C 2.123 176.852 174.700 0.048 0.000 1.175 82 T CA 2.734 64.898 62.100 0.107 0.000 1.168 82 T CB -1.067 67.845 68.868 0.073 0.000 0.860 82 T HN 0.477 nan 8.240 nan 0.000 0.429 83 I N 0.969 121.550 120.570 0.017 0.000 2.091 83 I HA -0.262 3.908 4.170 -0.000 0.000 0.239 83 I C 2.971 179.030 176.117 -0.096 0.000 1.061 83 I CA 1.999 63.258 61.300 -0.068 0.000 1.317 83 I CB -0.775 37.160 38.000 -0.109 0.000 1.031 83 I HN 0.168 nan 8.210 nan 0.000 0.401 84 R N 1.626 122.137 120.500 0.017 0.000 2.119 84 R HA -0.149 4.191 4.340 -0.000 0.000 0.246 84 R C 2.529 178.956 176.300 0.212 0.000 1.146 84 R CA 1.779 58.082 56.100 0.338 0.000 0.962 84 R CB -1.421 29.271 30.300 0.652 0.000 0.863 84 R HN 0.674 nan 8.270 nan 0.000 0.442 85 G N 1.360 110.232 108.800 0.120 0.000 2.507 85 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.221 85 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.221 85 G C 1.426 176.358 174.900 0.054 0.000 1.119 85 G CA 0.927 46.076 45.100 0.081 0.000 0.751 85 G HN 0.176 nan 8.290 nan 0.000 0.574 86 M N -0.539 119.070 119.600 0.014 0.000 2.501 86 M HA 0.291 4.771 4.480 -0.000 0.000 0.261 86 M C 1.193 177.487 176.300 -0.009 0.000 1.129 86 M CA 0.231 55.524 55.300 -0.012 0.000 1.126 86 M CB -0.443 32.126 32.600 -0.051 0.000 1.359 86 M HN 0.056 nan 8.290 nan 0.000 0.471 87 L N 0.720 121.943 121.223 -0.001 0.000 2.739 87 L HA 0.331 4.671 4.340 -0.000 0.000 0.175 87 L C -1.726 175.261 176.870 0.196 0.000 1.140 87 L CA -0.721 54.164 54.840 0.075 0.000 1.033 87 L CB -0.826 41.229 42.059 -0.005 0.000 1.834 87 L HN 0.074 nan 8.230 nan 0.000 0.498 91 K N 1.939 122.330 120.400 -0.015 0.000 2.274 91 K HA -0.131 4.189 4.320 -0.000 0.000 0.255 91 K C 1.229 177.827 176.600 -0.003 0.000 1.005 91 K CA 0.801 57.082 56.287 -0.010 0.000 0.864 91 K CB 0.223 32.727 32.500 0.007 0.000 1.013 91 K HN 0.192 nan 8.250 nan 0.000 0.519 92 Q N 1.309 121.109 119.800 -0.000 0.000 1.928 92 Q HA -0.343 3.997 4.340 -0.000 0.000 0.223 92 Q C 1.870 177.894 176.000 0.041 0.000 1.042 92 Q CA 2.233 58.042 55.803 0.009 0.000 0.892 92 Q CB -0.100 28.644 28.738 0.011 0.000 1.001 92 Q HN 0.449 nan 8.270 nan 0.000 0.419 93 R N -0.426 120.103 120.500 0.048 0.000 2.162 93 R HA -0.246 4.094 4.340 -0.000 0.000 0.245 93 R C 2.385 178.765 176.300 0.134 0.000 1.129 93 R CA 1.632 57.772 56.100 0.067 0.000 0.940 93 R CB -1.166 29.162 30.300 0.047 0.000 0.875 93 R HN 0.644 nan 8.270 nan 0.000 0.437 94 G N 1.030 109.935 108.800 0.176 0.000 2.628 94 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.217 94 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.217 94 G C 1.228 176.477 174.900 0.581 0.000 1.240 94 G CA 1.258 46.611 45.100 0.422 0.000 0.792 94 G HN 0.306 nan 8.290 nan 0.000 0.593 95 R N 0.475 121.057 120.500 0.137 0.000 2.196 95 R HA -0.197 4.143 4.340 -0.000 0.000 0.234 95 R C 2.503 178.922 176.300 0.199 0.000 1.113 95 R CA 2.058 58.138 56.100 -0.034 0.000 0.899 95 R CB -0.995 29.254 30.300 -0.085 0.000 0.863 95 R HN 0.559 nan 8.270 nan 0.000 0.430 96 E N 0.423 120.697 120.200 0.124 0.000 2.086 96 E HA -0.259 4.091 4.350 -0.000 0.000 0.200 96 E C 2.125 178.816 176.600 0.151 0.000 1.012 96 E CA 1.303 57.767 56.400 0.106 0.000 0.812 96 E CB -0.317 29.421 29.700 0.062 0.000 0.743 96 E HN 0.461 nan 8.360 nan 0.000 0.453 97 A N 1.573 124.501 122.820 0.181 0.000 1.881 97 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 97 A C 2.010 179.648 177.584 0.090 0.000 1.215 97 A CA 2.067 54.154 52.037 0.083 0.000 0.648 97 A CB -1.195 17.804 19.000 -0.002 0.000 0.832 97 A HN 0.209 nan 8.150 nan 0.000 0.455 98 F N 0.472 120.413 119.950 -0.016 0.000 2.115 98 F HA -0.249 4.278 4.527 -0.000 0.000 0.300 98 F C 2.400 178.188 175.800 -0.020 0.000 1.092 98 F CA 1.811 59.801 58.000 -0.017 0.000 1.245 98 F CB -0.968 38.023 39.000 -0.016 0.000 0.995 98 F HN 0.390 nan 8.300 nan 0.000 0.481 99 E N -0.469 119.844 120.200 0.187 0.000 2.070 99 E HA -0.212 4.138 4.350 -0.000 0.000 0.197 99 E C 2.321 178.947 176.600 0.043 0.000 1.004 99 E CA 1.635 58.089 56.400 0.090 0.000 0.805 99 E CB -0.569 29.169 29.700 0.063 0.000 0.744 99 E HN 0.227 nan 8.360 nan 0.000 0.451 100 S N 0.241 115.958 115.700 0.028 0.000 2.469 100 S HA -0.050 4.420 4.470 -0.000 0.000 0.238 100 S C 0.671 175.242 174.600 -0.049 0.000 0.998 100 S CA 0.221 58.409 58.200 -0.019 0.000 0.957 100 S CB 0.169 63.358 63.200 -0.018 0.000 0.764 100 S HN -0.033 nan 8.310 nan 0.000 0.514 101 V N 2.879 122.766 119.914 -0.045 0.000 2.385 101 V HA 0.390 4.510 4.120 -0.000 0.000 0.269 101 V C -0.094 175.967 176.094 -0.055 0.000 1.043 101 V CA -0.146 62.114 62.300 -0.066 0.000 0.906 101 V CB 0.793 32.556 31.823 -0.099 0.000 0.995 101 V HN 0.241 nan 8.190 nan 0.000 0.467 102 R N 4.039 124.498 120.500 -0.067 0.000 2.533 102 R HA 0.743 5.083 4.340 -0.000 0.000 0.288 102 R C -1.607 174.632 176.300 -0.102 0.000 1.039 102 R CA -0.571 55.489 56.100 -0.067 0.000 0.909 102 R CB 2.432 32.759 30.300 0.044 0.000 1.195 102 R HN 0.462 nan 8.270 nan 0.000 0.438 103 V N 2.741 122.359 119.914 -0.494 0.000 3.074 103 V HA 0.646 4.766 4.120 -0.000 0.000 0.314 103 V C -1.216 173.995 176.094 -1.472 0.000 1.117 103 V CA -0.883 61.111 62.300 -0.509 0.000 1.014 103 V CB 2.054 33.774 31.823 -0.173 0.000 1.057 103 V HN 0.597 nan 8.190 nan 0.000 0.438 104 Y N 0.108 120.428 120.300 0.034 0.000 2.625 104 Y HA 0.580 5.130 4.550 -0.000 0.000 0.338 104 Y C 0.830 176.728 175.900 -0.003 0.000 1.123 104 Y CA -1.167 56.948 58.100 0.024 0.000 1.046 104 Y CB 0.983 39.504 38.460 0.101 0.000 1.299 104 Y HN 0.624 nan 8.280 nan 0.000 0.464 105 L N 0.155 121.431 121.223 0.088 0.000 2.270 105 L HA -0.295 4.045 4.340 -0.000 0.000 0.250 105 L C 1.306 178.202 176.870 0.044 0.000 1.104 105 L CA 2.360 57.219 54.840 0.033 0.000 0.833 105 L CB -1.531 40.565 42.059 0.062 0.000 0.963 105 L HN 0.834 nan 8.230 nan 0.000 0.432 106 G N -0.665 108.179 108.800 0.074 0.000 2.613 106 G HA2 0.221 4.181 3.960 -0.000 0.000 0.218 106 G HA3 0.221 4.181 3.960 -0.000 0.000 0.218 106 G C -0.023 174.930 174.900 0.088 0.000 1.508 106 G CA 0.192 45.331 45.100 0.065 0.000 0.788 106 G HN 0.550 nan 8.290 nan 0.000 0.603 107 N N 1.064 119.802 118.700 0.064 0.000 2.571 107 N HA 0.314 5.054 4.740 -0.000 0.000 0.286 107 N C -2.572 172.909 175.510 -0.049 0.000 1.138 107 N CA -0.775 52.301 53.050 0.043 0.000 0.859 107 N CB 3.042 41.541 38.487 0.021 0.000 1.414 107 N HN 0.218 nan 8.380 nan 0.000 0.529 108 P HA 0.313 nan 4.420 nan 0.000 0.300 108 P C -1.092 175.355 177.300 -1.421 0.000 1.349 108 P CA 0.257 63.048 63.100 -0.515 0.000 1.054 108 P CB 0.840 32.412 31.700 -0.214 0.000 1.548 109 Y N -0.612 119.731 120.300 0.072 0.000 2.519 109 Y HA 0.310 4.860 4.550 0.000 0.000 0.336 109 Y C 0.461 176.401 175.900 0.067 0.000 1.089 109 Y CA -1.102 57.047 58.100 0.082 0.000 1.025 109 Y CB 0.689 39.229 38.460 0.134 0.000 1.318 109 Y HN -0.314 nan 8.280 nan 0.000 0.452 132 L N 2.138 123.381 121.223 0.033 0.000 2.980 132 L HA 0.768 5.108 4.340 -0.000 0.000 0.314 132 L C 0.913 177.848 176.870 0.109 0.000 1.303 132 L CA 0.654 55.548 54.840 0.090 0.000 0.785 132 L CB 0.845 42.990 42.059 0.143 0.000 1.190 132 L HN 0.870 nan 8.230 nan 0.000 0.567 133 G N -1.812 107.022 108.800 0.057 0.000 2.310 133 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.185 133 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.185 133 G C 0.947 175.865 174.900 0.030 0.000 1.460 133 G CA 0.357 45.479 45.100 0.037 0.000 0.660 133 G HN 0.250 nan 8.290 nan 0.000 1.081 134 E N 0.218 120.433 120.200 0.025 0.000 2.038 134 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 134 E C 2.203 178.823 176.600 0.033 0.000 1.000 134 E CA 1.419 57.833 56.400 0.022 0.000 0.803 134 E CB 0.003 29.711 29.700 0.012 0.000 0.750 134 E HN 0.305 nan 8.360 nan 0.000 0.448 135 I N 0.358 120.949 120.570 0.034 0.000 2.400 135 I HA -0.144 4.026 4.170 -0.000 0.000 0.248 135 I C 2.597 178.785 176.117 0.119 0.000 1.109 135 I CA 1.015 62.360 61.300 0.075 0.000 1.425 135 I CB -1.543 36.500 38.000 0.073 0.000 1.094 135 I HN 0.110 nan 8.210 nan 0.000 0.425 136 S N 0.631 116.402 115.700 0.118 0.000 2.356 136 S HA -0.243 4.227 4.470 -0.000 0.000 0.223 136 S C 2.019 176.663 174.600 0.072 0.000 1.032 136 S CA 1.692 59.965 58.200 0.122 0.000 1.005 136 S CB -0.285 62.966 63.200 0.085 0.000 0.867 136 S HN 0.508 nan 8.310 nan 0.000 0.449 137 E N 0.529 120.758 120.200 0.049 0.000 2.013 137 E HA -0.219 4.131 4.350 -0.000 0.000 0.202 137 E C 2.209 178.835 176.600 0.043 0.000 1.018 137 E CA 2.371 58.792 56.400 0.036 0.000 0.834 137 E CB -0.814 28.902 29.700 0.026 0.000 0.770 137 E HN 0.833 nan 8.360 nan 0.000 0.459 138 T N 1.526 116.108 114.554 0.046 0.000 2.602 138 T HA -0.245 4.105 4.350 -0.000 0.000 0.264 138 T C 1.895 176.625 174.700 0.051 0.000 1.085 138 T CA 2.597 64.725 62.100 0.046 0.000 1.164 138 T CB -0.777 68.122 68.868 0.051 0.000 0.860 138 T HN 0.349 nan 8.240 nan 0.000 0.442 139 L N -1.159 120.106 121.223 0.070 0.000 2.591 139 L HA 0.592 4.932 4.340 -0.000 0.000 0.228 139 L C 1.602 178.510 176.870 0.065 0.000 1.133 139 L CA 1.041 55.922 54.840 0.069 0.000 0.880 139 L CB -1.056 41.055 42.059 0.086 0.000 1.033 139 L HN 0.688 nan 8.230 nan 0.000 0.450 140 G N -0.534 108.301 108.800 0.059 0.000 4.718 140 G HA2 0.272 4.232 3.960 -0.000 0.000 0.221 140 G HA3 0.272 4.232 3.960 -0.000 0.000 0.221 140 G C 0.515 175.436 174.900 0.035 0.000 0.720 140 G CA 0.028 45.157 45.100 0.048 0.000 1.094 140 G HN 0.555 nan 8.290 nan 0.000 0.760 141 A N 0.000 122.839 122.820 0.032 0.000 2.254 141 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 141 A CA 0.000 52.047 52.037 0.016 0.000 0.836 141 A CB 0.000 19.009 19.000 0.015 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486