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 2gdg_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPEGFLS ELTQQLAQAT GKPAQYIAVH VVPDQLMTFS DATA SEQUENCE GTNDPCALCS LHSIGKIGGA QNRNYSKLLC GLLSDRLHIS PDRVYINYYD DATA SEQUENCE MNAANVGWNG STFA 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.360 177.300 0.100 0.000 1.155 1 P CA 0.000 63.137 63.100 0.062 0.000 0.800 1 P CB 0.000 31.713 31.700 0.022 0.000 0.726 2 M N 0.087 119.781 119.600 0.157 0.000 2.326 2 M HA 0.727 5.207 4.480 -0.001 0.000 0.292 2 M C -1.711 174.755 176.300 0.277 0.000 1.081 2 M CA -0.588 54.817 55.300 0.175 0.000 0.919 2 M CB 2.724 35.393 32.600 0.114 0.000 1.634 2 M HN 0.265 nan 8.290 nan 0.000 0.451 3 F N 4.328 124.324 119.950 0.077 0.000 2.467 3 F HA 0.786 5.313 4.527 -0.000 0.000 0.336 3 F C -1.736 174.109 175.800 0.076 0.000 1.123 3 F CA -1.274 56.762 58.000 0.060 0.000 0.964 3 F CB 1.176 40.174 39.000 -0.003 0.000 1.136 3 F HN 0.632 nan 8.300 nan 0.000 0.447 4 I N 6.455 126.707 120.570 -0.531 0.000 2.474 4 I HA 0.537 4.707 4.170 -0.001 0.000 0.294 4 I C -1.143 174.518 176.117 -0.760 0.000 1.005 4 I CA -1.135 59.869 61.300 -0.493 0.000 1.113 4 I CB 2.047 39.920 38.000 -0.210 0.000 1.289 4 I HN 0.245 nan 8.210 nan 0.000 0.436 5 V N 4.918 124.496 119.914 -0.559 0.000 2.483 5 V HA 0.366 4.486 4.120 -0.001 0.000 0.297 5 V C -0.637 175.329 176.094 -0.213 0.000 1.027 5 V CA -0.676 61.410 62.300 -0.356 0.000 0.855 5 V CB 1.794 33.513 31.823 -0.174 0.000 0.995 5 V HN 0.679 nan 8.190 nan 0.000 0.424 6 N N 1.896 120.516 118.700 -0.133 0.000 2.372 6 N HA 0.736 5.476 4.740 -0.001 0.000 0.291 6 N C -0.672 174.824 175.510 -0.023 0.000 1.024 6 N CA -0.172 52.828 53.050 -0.084 0.000 0.873 6 N CB 1.997 40.444 38.487 -0.067 0.000 1.206 6 N HN 0.752 nan 8.380 nan 0.000 0.486 7 T N 0.229 114.775 114.554 -0.013 0.000 2.894 7 T HA 0.259 4.609 4.350 -0.001 0.000 0.309 7 T C -0.275 174.428 174.700 0.005 0.000 1.208 7 T CA -0.798 61.305 62.100 0.005 0.000 1.016 7 T CB 0.618 69.487 68.868 0.002 0.000 1.192 7 T HN 0.608 nan 8.240 nan 0.000 0.491 8 N N 2.364 121.070 118.700 0.011 0.000 2.383 8 N HA 0.089 4.828 4.740 -0.001 0.000 0.192 8 N C 0.399 175.909 175.510 0.000 0.000 1.141 8 N CA -0.088 52.967 53.050 0.009 0.000 0.851 8 N CB -0.240 38.257 38.487 0.017 0.000 0.976 8 N HN 0.303 nan 8.380 nan 0.000 0.465 9 V N 1.805 121.714 119.914 -0.008 0.000 2.811 9 V HA 0.184 4.304 4.120 -0.001 0.000 0.302 9 V C -1.960 174.126 176.094 -0.014 0.000 1.063 9 V CA -1.056 61.234 62.300 -0.016 0.000 1.088 9 V CB 0.957 32.758 31.823 -0.037 0.000 0.982 9 V HN 0.141 nan 8.190 nan 0.000 0.485 10 P HA 0.287 nan 4.420 nan 0.000 0.276 10 P C 0.363 177.656 177.300 -0.012 0.000 1.244 10 P CA -0.593 62.503 63.100 -0.007 0.000 0.801 10 P CB 0.646 32.343 31.700 -0.005 0.000 1.006 11 R N 3.006 123.505 120.500 -0.002 0.000 2.119 11 R HA -0.201 4.139 4.340 -0.001 0.000 0.246 11 R C 1.772 178.070 176.300 -0.004 0.000 1.146 11 R CA 2.486 58.588 56.100 0.003 0.000 0.962 11 R CB -1.675 28.633 30.300 0.013 0.000 0.863 11 R HN 0.515 nan 8.270 nan 0.000 0.442 12 A N -1.039 121.780 122.820 -0.003 0.000 2.168 12 A HA 0.017 4.337 4.320 -0.001 0.000 0.215 12 A C 1.878 179.456 177.584 -0.011 0.000 1.152 12 A CA 1.362 53.397 52.037 -0.003 0.000 0.716 12 A CB -0.267 18.733 19.000 0.000 0.000 0.794 12 A HN 0.379 nan 8.150 nan 0.000 0.465 13 S N -0.704 114.982 115.700 -0.023 0.000 2.558 13 S HA 0.138 4.608 4.470 -0.001 0.000 0.217 13 S C 0.446 174.989 174.600 -0.096 0.000 0.975 13 S CA -0.035 58.144 58.200 -0.036 0.000 0.912 13 S CB -0.015 63.169 63.200 -0.026 0.000 0.776 13 S HN 0.240 nan 8.310 nan 0.000 0.526 14 V N 5.084 124.940 119.914 -0.097 0.000 2.406 14 V HA 0.264 4.383 4.120 -0.001 0.000 0.272 14 V C -2.044 173.990 176.094 -0.099 0.000 1.043 14 V CA -2.011 60.179 62.300 -0.185 0.000 0.915 14 V CB 0.760 32.534 31.823 -0.081 0.000 0.988 14 V HN 0.183 nan 8.190 nan 0.000 0.466 15 P HA 0.144 nan 4.420 nan 0.000 0.275 15 P C -0.136 177.193 177.300 0.049 0.000 1.228 15 P CA -0.363 62.722 63.100 -0.025 0.000 0.786 15 P CB 0.805 32.483 31.700 -0.035 0.000 0.927 16 E N 0.786 121.019 120.200 0.055 0.000 2.442 16 E HA 0.151 4.501 4.350 -0.001 0.000 0.262 16 E C 1.075 177.731 176.600 0.094 0.000 1.004 16 E CA 0.979 57.422 56.400 0.071 0.000 0.928 16 E CB -0.248 29.478 29.700 0.044 0.000 0.937 16 E HN 0.789 nan 8.360 nan 0.000 0.446 17 G N 4.161 113.021 108.800 0.100 0.000 2.268 17 G HA2 -0.350 3.610 3.960 -0.001 0.000 0.240 17 G HA3 -0.350 3.610 3.960 -0.001 0.000 0.240 17 G C 0.527 175.515 174.900 0.147 0.000 1.010 17 G CA 0.285 45.446 45.100 0.101 0.000 0.618 17 G HN 0.627 nan 8.290 nan 0.000 0.516 18 F N 1.385 121.349 119.950 0.024 0.000 2.126 18 F HA 0.126 4.653 4.527 -0.001 0.000 0.299 18 F C 2.419 178.248 175.800 0.049 0.000 1.096 18 F CA 2.215 60.233 58.000 0.030 0.000 1.255 18 F CB -0.371 38.647 39.000 0.030 0.000 0.997 18 F HN 0.184 nan 8.300 nan 0.000 0.479 19 L N -0.451 120.786 121.223 0.023 0.000 2.046 19 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 19 L C 2.558 179.383 176.870 -0.075 0.000 1.077 19 L CA 1.877 56.672 54.840 -0.075 0.000 0.747 19 L CB -1.273 40.805 42.059 0.032 0.000 0.896 19 L HN 0.000 nan 8.230 nan 0.000 0.432 20 S N -1.149 114.540 115.700 -0.018 0.000 2.406 20 S HA -0.192 4.278 4.470 -0.001 0.000 0.228 20 S C 1.942 176.519 174.600 -0.037 0.000 1.020 20 S CA 1.085 59.274 58.200 -0.018 0.000 0.965 20 S CB -0.167 63.038 63.200 0.008 0.000 0.798 20 S HN 0.495 nan 8.310 nan 0.000 0.488 21 E N 1.172 121.345 120.200 -0.046 0.000 2.106 21 E HA -0.078 4.272 4.350 -0.001 0.000 0.192 21 E C 1.877 178.408 176.600 -0.115 0.000 0.984 21 E CA 0.734 57.101 56.400 -0.055 0.000 0.806 21 E CB -0.137 29.555 29.700 -0.014 0.000 0.750 21 E HN 0.414 nan 8.360 nan 0.000 0.458 22 L N 0.425 121.513 121.223 -0.225 0.000 2.083 22 L HA -0.155 4.185 4.340 -0.001 0.000 0.209 22 L C 2.563 179.355 176.870 -0.131 0.000 1.083 22 L CA 1.408 56.107 54.840 -0.234 0.000 0.752 22 L CB -0.421 41.463 42.059 -0.291 0.000 0.899 22 L HN 0.224 nan 8.230 nan 0.000 0.433 23 T N -1.245 113.259 114.554 -0.084 0.000 2.708 23 T HA -0.196 4.154 4.350 -0.001 0.000 0.266 23 T C 1.912 176.583 174.700 -0.049 0.000 1.037 23 T CA 1.116 63.187 62.100 -0.048 0.000 1.146 23 T CB -0.081 68.770 68.868 -0.029 0.000 0.865 23 T HN 0.245 nan 8.240 nan 0.000 0.435 24 Q N 0.670 120.442 119.800 -0.046 0.000 2.187 24 Q HA 0.072 4.411 4.340 -0.001 0.000 0.199 24 Q C 2.535 178.511 176.000 -0.039 0.000 0.957 24 Q CA 0.912 56.694 55.803 -0.034 0.000 0.857 24 Q CB -0.282 28.440 28.738 -0.026 0.000 0.929 24 Q HN 0.539 nan 8.270 nan 0.000 0.453 25 Q N 0.171 119.937 119.800 -0.056 0.000 2.119 25 Q HA -0.024 4.316 4.340 -0.001 0.000 0.201 25 Q C 2.264 178.229 176.000 -0.057 0.000 0.972 25 Q CA 0.720 56.491 55.803 -0.053 0.000 0.847 25 Q CB -0.058 28.638 28.738 -0.071 0.000 0.903 25 Q HN 0.379 nan 8.270 nan 0.000 0.433 26 L N 0.101 121.268 121.223 -0.094 0.000 2.093 26 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 26 L C 2.463 179.303 176.870 -0.050 0.000 1.085 26 L CA 0.936 55.713 54.840 -0.105 0.000 0.755 26 L CB -0.559 41.410 42.059 -0.149 0.000 0.904 26 L HN 0.118 nan 8.230 nan 0.000 0.435 27 A N -0.277 122.521 122.820 -0.037 0.000 1.902 27 A HA -0.289 4.031 4.320 -0.001 0.000 0.217 27 A C 2.201 179.784 177.584 -0.002 0.000 1.181 27 A CA 1.893 53.922 52.037 -0.014 0.000 0.623 27 A CB -0.525 18.466 19.000 -0.015 0.000 0.818 27 A HN 0.417 nan 8.150 nan 0.000 0.443 28 Q N -0.068 119.730 119.800 -0.003 0.000 2.084 28 Q HA -0.058 4.281 4.340 -0.001 0.000 0.202 28 Q C 1.996 178.012 176.000 0.027 0.000 0.978 28 Q CA 2.321 58.129 55.803 0.008 0.000 0.844 28 Q CB -0.546 28.192 28.738 -0.000 0.000 0.898 28 Q HN 0.543 nan 8.270 nan 0.000 0.426 29 A N -0.486 122.364 122.820 0.049 0.000 1.930 29 A HA -0.128 4.192 4.320 -0.001 0.000 0.217 29 A C 2.250 179.960 177.584 0.209 0.000 1.175 29 A CA 1.923 54.036 52.037 0.126 0.000 0.627 29 A CB -1.000 18.128 19.000 0.213 0.000 0.815 29 A HN 0.639 nan 8.150 nan 0.000 0.443 30 T N -4.515 110.132 114.554 0.155 0.000 3.043 30 T HA 0.358 4.708 4.350 -0.001 0.000 0.263 30 T C 1.542 176.286 174.700 0.072 0.000 1.094 30 T CA 1.184 63.375 62.100 0.151 0.000 1.127 30 T CB -0.137 68.744 68.868 0.021 0.000 0.905 30 T HN 1.680 nan 8.240 nan 0.000 0.490 31 G N 1.523 110.347 108.800 0.040 0.000 2.148 31 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.254 31 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.254 31 G C 0.057 174.957 174.900 0.001 0.000 0.981 31 G CA 0.131 45.239 45.100 0.013 0.000 0.670 31 G HN 0.587 nan 8.290 nan 0.000 0.528 32 K N 0.523 120.923 120.400 -0.001 0.000 2.118 32 K HA 0.466 4.785 4.320 -0.001 0.000 0.264 32 K C -2.359 174.255 176.600 0.023 0.000 1.000 32 K CA -1.921 54.362 56.287 -0.007 0.000 0.929 32 K CB 0.848 33.337 32.500 -0.018 0.000 1.021 32 K HN 0.024 nan 8.250 nan 0.000 0.463 33 P HA 0.028 nan 4.420 nan 0.000 0.268 33 P C 0.126 177.446 177.300 0.033 0.000 1.205 33 P CA 0.126 63.267 63.100 0.067 0.000 0.771 33 P CB 0.591 32.378 31.700 0.144 0.000 0.858 34 A N 2.879 125.690 122.820 -0.014 0.000 2.024 34 A HA -0.252 4.068 4.320 -0.001 0.000 0.220 34 A C 2.074 179.602 177.584 -0.094 0.000 1.164 34 A CA 1.682 53.695 52.037 -0.039 0.000 0.643 34 A CB -1.077 17.902 19.000 -0.035 0.000 0.806 34 A HN 0.560 nan 8.150 nan 0.000 0.451 35 Q N -1.427 118.259 119.800 -0.190 0.000 2.364 35 Q HA -0.138 4.202 4.340 -0.001 0.000 0.209 35 Q C 0.477 176.127 176.000 -0.585 0.000 0.977 35 Q CA 1.514 57.098 55.803 -0.364 0.000 0.885 35 Q CB -0.455 27.955 28.738 -0.546 0.000 0.941 35 Q HN 0.742 nan 8.270 nan 0.000 0.464 36 Y N -0.889 119.365 120.300 -0.076 0.000 2.555 36 Y HA 0.360 4.909 4.550 -0.001 0.000 0.259 36 Y C -0.263 175.594 175.900 -0.073 0.000 1.179 36 Y CA -0.643 57.383 58.100 -0.123 0.000 1.230 36 Y CB 0.434 38.748 38.460 -0.243 0.000 1.146 36 Y HN -0.029 nan 8.280 nan 0.000 0.526 37 I N 1.150 121.730 120.570 0.017 0.000 2.325 37 I HA 0.453 4.623 4.170 -0.001 0.000 0.291 37 I C 0.139 176.281 176.117 0.042 0.000 1.019 37 I CA -0.635 60.685 61.300 0.033 0.000 1.302 37 I CB 0.924 38.929 38.000 0.008 0.000 1.401 37 I HN 0.040 nan 8.210 nan 0.000 0.485 38 A N 6.794 129.657 122.820 0.072 0.000 2.330 38 A HA 0.821 5.141 4.320 -0.001 0.000 0.327 38 A C -0.715 176.934 177.584 0.108 0.000 1.155 38 A CA -0.476 51.608 52.037 0.078 0.000 0.803 38 A CB 1.280 20.328 19.000 0.080 0.000 1.208 38 A HN 0.456 nan 8.150 nan 0.000 0.477 39 V N 2.613 122.589 119.914 0.102 0.000 2.735 39 V HA 0.478 4.598 4.120 -0.001 0.000 0.310 39 V C -0.522 175.666 176.094 0.156 0.000 1.061 39 V CA -0.452 61.931 62.300 0.139 0.000 0.913 39 V CB 1.853 33.739 31.823 0.104 0.000 1.005 39 V HN 1.011 nan 8.190 nan 0.000 0.428 40 H N 2.806 121.870 119.070 -0.009 0.000 2.840 40 H HA 0.737 5.293 4.556 -0.001 0.000 0.340 40 H C -2.024 173.280 175.328 -0.040 0.000 1.004 40 H CA -0.540 55.495 56.048 -0.022 0.000 1.288 40 H CB 2.089 31.831 29.762 -0.033 0.000 1.607 40 H HN 0.469 nan 8.280 nan 0.000 0.522 41 V N 6.195 126.184 119.914 0.126 0.000 2.487 41 V HA 0.259 4.379 4.120 -0.001 0.000 0.298 41 V C -0.472 175.620 176.094 -0.004 0.000 1.028 41 V CA -0.730 61.587 62.300 0.027 0.000 0.860 41 V CB 1.701 33.632 31.823 0.181 0.000 0.991 41 V HN 0.550 nan 8.190 nan 0.000 0.427 42 V N 7.187 127.044 119.914 -0.095 0.000 2.340 42 V HA 0.402 4.522 4.120 -0.001 0.000 0.277 42 V C -2.170 173.908 176.094 -0.026 0.000 1.017 42 V CA -1.311 60.951 62.300 -0.062 0.000 0.820 42 V CB 1.446 33.186 31.823 -0.137 0.000 1.028 42 V HN 0.707 nan 8.190 nan 0.000 0.436 43 P HA 0.355 nan 4.420 nan 0.000 0.284 43 P C -0.286 177.017 177.300 0.004 0.000 1.292 43 P CA -0.089 63.013 63.100 0.003 0.000 0.800 43 P CB 0.816 32.520 31.700 0.007 0.000 1.188 44 D N -2.262 118.140 120.400 0.003 0.000 2.837 44 D HA -0.117 4.523 4.640 -0.001 0.000 0.230 44 D C -0.074 176.230 176.300 0.007 0.000 1.152 44 D CA 1.081 55.085 54.000 0.006 0.000 0.736 44 D CB -0.693 40.112 40.800 0.008 0.000 1.084 44 D HN 0.386 nan 8.370 nan 0.000 0.429 45 Q N -0.055 119.749 119.800 0.006 0.000 2.221 45 Q HA 0.430 4.769 4.340 -0.001 0.000 0.242 45 Q C 0.302 176.310 176.000 0.014 0.000 0.940 45 Q CA -0.793 55.015 55.803 0.009 0.000 0.896 45 Q CB 1.413 30.155 28.738 0.006 0.000 1.226 45 Q HN 0.215 nan 8.270 nan 0.000 0.463 46 L N 2.827 124.059 121.223 0.015 0.000 2.312 46 L HA 0.321 4.661 4.340 -0.001 0.000 0.287 46 L C -0.864 176.020 176.870 0.024 0.000 1.091 46 L CA 0.837 55.687 54.840 0.017 0.000 0.846 46 L CB -0.315 41.752 42.059 0.014 0.000 1.219 46 L HN 0.554 nan 8.230 nan 0.000 0.439 47 M N 3.497 123.117 119.600 0.033 0.000 2.575 47 M HA 0.560 5.039 4.480 -0.001 0.000 0.284 47 M C -0.483 175.852 176.300 0.058 0.000 1.253 47 M CA -0.663 54.666 55.300 0.048 0.000 0.861 47 M CB 2.724 35.364 32.600 0.067 0.000 1.733 47 M HN 0.531 nan 8.290 nan 0.000 0.462 48 T N -1.276 113.318 114.554 0.067 0.000 2.906 48 T HA 0.826 5.176 4.350 -0.001 0.000 0.295 48 T C -1.391 173.390 174.700 0.135 0.000 1.061 48 T CA -0.676 61.474 62.100 0.084 0.000 1.000 48 T CB 2.246 71.143 68.868 0.049 0.000 1.103 48 T HN 0.502 nan 8.240 nan 0.000 0.486 49 F N 1.104 121.043 119.950 -0.017 0.000 2.574 49 F HA 0.528 5.055 4.527 -0.000 0.000 0.313 49 F C 0.489 176.268 175.800 -0.034 0.000 1.130 49 F CA -0.589 57.388 58.000 -0.037 0.000 0.936 49 F CB 1.929 40.881 39.000 -0.081 0.000 1.219 49 F HN 0.906 nan 8.300 nan 0.000 0.445 50 S N 3.127 118.921 115.700 0.157 0.000 3.587 50 S HA -0.118 4.352 4.470 -0.001 0.000 0.337 50 S C 1.039 175.692 174.600 0.089 0.000 1.119 50 S CA 1.371 59.655 58.200 0.139 0.000 0.976 50 S CB -1.849 61.483 63.200 0.222 0.000 0.922 50 S HN 2.250 nan 8.310 nan 0.000 0.503 51 G N -0.455 108.380 108.800 0.059 0.000 2.179 51 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.260 51 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.260 51 G C 0.175 175.104 174.900 0.047 0.000 0.977 51 G CA 0.820 45.945 45.100 0.042 0.000 0.641 51 G HN 1.860 nan 8.290 nan 0.000 0.533 52 T N -2.483 112.111 114.554 0.068 0.000 2.887 52 T HA 0.602 4.952 4.350 -0.001 0.000 0.292 52 T C 0.364 175.098 174.700 0.057 0.000 1.087 52 T CA 0.101 62.231 62.100 0.050 0.000 1.009 52 T CB 1.740 70.634 68.868 0.043 0.000 1.203 52 T HN 0.538 nan 8.240 nan 0.000 0.518 53 N N -0.061 118.662 118.700 0.038 0.000 2.321 53 N HA 0.141 4.881 4.740 -0.001 0.000 0.242 53 N C -0.808 174.716 175.510 0.022 0.000 1.141 53 N CA -0.384 52.687 53.050 0.036 0.000 0.864 53 N CB -0.179 38.323 38.487 0.026 0.000 1.100 53 N HN 0.507 nan 8.380 nan 0.000 0.510 54 D N 1.958 122.367 120.400 0.015 0.000 2.368 54 D HA 0.193 4.833 4.640 -0.001 0.000 0.240 54 D C -2.182 174.109 176.300 -0.015 0.000 1.169 54 D CA -1.101 52.896 54.000 -0.005 0.000 0.906 54 D CB 0.460 41.249 40.800 -0.019 0.000 1.187 54 D HN 0.132 nan 8.370 nan 0.000 0.435 55 P HA -0.042 nan 4.420 nan 0.000 0.263 55 P C -0.468 176.790 177.300 -0.071 0.000 1.168 55 P CA 0.235 63.315 63.100 -0.032 0.000 0.759 55 P CB 0.265 31.949 31.700 -0.027 0.000 0.782 56 C N 1.067 120.337 119.300 -0.050 0.000 3.295 56 C HA 0.935 5.395 4.460 -0.001 0.000 0.341 56 C C -1.304 173.678 174.990 -0.014 0.000 1.418 56 C CA -0.896 58.064 59.018 -0.097 0.000 1.240 56 C CB 1.166 28.881 27.740 -0.042 0.000 1.562 56 C HN 0.682 nan 8.230 nan 0.000 0.457 57 A N 0.777 123.602 122.820 0.008 0.000 2.520 57 A HA 0.838 5.158 4.320 -0.001 0.000 0.298 57 A C -1.619 176.057 177.584 0.153 0.000 1.051 57 A CA -0.480 51.597 52.037 0.067 0.000 0.690 57 A CB 1.105 20.134 19.000 0.048 0.000 1.281 57 A HN 1.132 nan 8.150 nan 0.000 0.402 58 L N 1.397 122.697 121.223 0.128 0.000 2.325 58 L HA 0.592 4.932 4.340 -0.001 0.000 0.281 58 L C -0.810 176.089 176.870 0.049 0.000 1.004 58 L CA -0.504 54.426 54.840 0.151 0.000 0.823 58 L CB 1.571 43.709 42.059 0.132 0.000 1.236 58 L HN 0.811 nan 8.230 nan 0.000 0.415 59 C N 0.865 120.191 119.300 0.043 0.000 2.971 59 C HA 0.819 5.279 4.460 -0.001 0.000 0.310 59 C C -0.001 174.960 174.990 -0.048 0.000 1.285 59 C CA -0.708 58.268 59.018 -0.070 0.000 1.593 59 C CB 2.175 29.909 27.740 -0.010 0.000 2.076 59 C HN 0.785 nan 8.230 nan 0.000 0.472 60 S N 0.540 116.191 115.700 -0.081 0.000 2.540 60 S HA 0.764 5.234 4.470 -0.001 0.000 0.275 60 S C -1.522 173.165 174.600 0.144 0.000 1.123 60 S CA -0.390 57.834 58.200 0.039 0.000 0.907 60 S CB 1.656 64.981 63.200 0.208 0.000 1.081 60 S HN 0.626 nan 8.310 nan 0.000 0.476 61 L N 3.457 124.732 121.223 0.088 0.000 2.372 61 L HA 0.603 4.943 4.340 -0.001 0.000 0.274 61 L C -1.626 175.353 176.870 0.182 0.000 0.988 61 L CA -0.137 54.840 54.840 0.229 0.000 0.833 61 L CB 0.929 43.097 42.059 0.183 0.000 1.236 61 L HN 0.724 nan 8.230 nan 0.000 0.410 62 H N 2.515 121.718 119.070 0.223 0.000 2.459 62 H HA 0.808 5.364 4.556 -0.001 0.000 0.332 62 H C -0.671 174.732 175.328 0.125 0.000 1.094 62 H CA -0.262 55.913 56.048 0.213 0.000 1.224 62 H CB 1.862 31.709 29.762 0.142 0.000 1.449 62 H HN 0.585 nan 8.280 nan 0.000 0.484 63 S N 2.297 118.127 115.700 0.217 0.000 2.541 63 S HA 0.432 4.902 4.470 -0.001 0.000 0.271 63 S C -0.933 173.719 174.600 0.087 0.000 1.133 63 S CA -0.795 57.471 58.200 0.110 0.000 0.876 63 S CB 0.743 63.975 63.200 0.054 0.000 1.105 63 S HN 0.559 nan 8.310 nan 0.000 0.470 64 I N 4.370 124.950 120.570 0.016 0.000 2.278 64 I HA 0.490 4.659 4.170 -0.001 0.000 0.296 64 I C 1.018 177.124 176.117 -0.019 0.000 1.121 64 I CA 0.610 61.906 61.300 -0.005 0.000 1.267 64 I CB -0.187 37.757 38.000 -0.094 0.000 1.447 64 I HN 1.002 nan 8.210 nan 0.000 0.509 65 G N 5.397 114.208 108.800 0.018 0.000 2.796 65 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.571 65 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.571 65 G C 0.226 175.147 174.900 0.036 0.000 1.370 65 G CA -0.661 44.447 45.100 0.014 0.000 0.856 65 G HN 0.573 nan 8.290 nan 0.000 0.538 66 K N -2.229 118.195 120.400 0.039 0.000 3.339 66 K HA -0.159 4.161 4.320 -0.001 0.000 0.299 66 K C 0.306 176.991 176.600 0.143 0.000 1.270 66 K CA 1.582 57.918 56.287 0.081 0.000 0.875 66 K CB -1.651 30.917 32.500 0.114 0.000 1.298 66 K HN 0.913 nan 8.250 nan 0.000 0.485 67 I N 0.495 121.115 120.570 0.084 0.000 2.436 67 I HA 0.673 4.843 4.170 -0.001 0.000 0.289 67 I C 0.904 177.013 176.117 -0.012 0.000 1.010 67 I CA -0.062 61.283 61.300 0.076 0.000 1.098 67 I CB 1.695 39.749 38.000 0.091 0.000 1.266 67 I HN 0.283 nan 8.210 nan 0.000 0.434 68 G N 3.125 111.874 108.800 -0.085 0.000 2.349 68 G HA2 0.403 4.362 3.960 -0.001 0.000 0.294 68 G HA3 0.403 4.362 3.960 -0.001 0.000 0.294 68 G C 0.365 175.177 174.900 -0.147 0.000 1.380 68 G CA -0.087 44.957 45.100 -0.093 0.000 0.811 68 G HN 0.685 nan 8.290 nan 0.000 0.519 69 G N 0.085 108.818 108.800 -0.113 0.000 2.511 69 G HA2 0.169 4.129 3.960 -0.001 0.000 0.216 69 G HA3 0.169 4.129 3.960 -0.001 0.000 0.216 69 G C 2.062 176.867 174.900 -0.158 0.000 1.218 69 G CA 2.625 47.654 45.100 -0.118 0.000 0.788 69 G HN 1.645 nan 8.290 nan 0.000 0.560 70 A N 0.029 122.760 122.820 -0.149 0.000 1.898 70 A HA -0.038 4.282 4.320 -0.001 0.000 0.216 70 A C 2.355 179.774 177.584 -0.275 0.000 1.181 70 A CA 1.943 53.878 52.037 -0.170 0.000 0.620 70 A CB -0.446 18.474 19.000 -0.134 0.000 0.819 70 A HN 0.476 nan 8.150 nan 0.000 0.442 71 Q N -0.358 119.252 119.800 -0.315 0.000 2.124 71 Q HA -0.175 4.164 4.340 -0.001 0.000 0.202 71 Q C 1.655 177.133 176.000 -0.871 0.000 0.977 71 Q CA 1.533 56.987 55.803 -0.582 0.000 0.850 71 Q CB -0.187 28.270 28.738 -0.468 0.000 0.901 71 Q HN 0.619 nan 8.270 nan 0.000 0.429 72 N N 0.221 118.568 118.700 -0.588 0.000 2.331 72 N HA -0.061 4.679 4.740 -0.001 0.000 0.180 72 N C 1.384 176.631 175.510 -0.438 0.000 1.019 72 N CA 0.769 53.389 53.050 -0.716 0.000 0.881 72 N CB -0.048 37.983 38.487 -0.760 0.000 0.972 72 N HN 0.170 nan 8.380 nan 0.000 0.435 73 R N 0.691 121.025 120.500 -0.276 0.000 2.091 73 R HA 0.004 4.343 4.340 -0.001 0.000 0.238 73 R C 1.405 177.626 176.300 -0.131 0.000 1.136 73 R CA 1.070 57.086 56.100 -0.141 0.000 0.959 73 R CB -0.194 30.043 30.300 -0.104 0.000 0.856 73 R HN 0.333 nan 8.270 nan 0.000 0.437 74 N N 0.143 118.696 118.700 -0.245 0.000 2.120 74 N HA -0.183 4.556 4.740 -0.001 0.000 0.188 74 N C 1.676 177.120 175.510 -0.111 0.000 1.024 74 N CA 1.443 54.366 53.050 -0.212 0.000 0.852 74 N CB -0.494 37.815 38.487 -0.297 0.000 1.003 74 N HN 0.262 nan 8.380 nan 0.000 0.424 75 Y N 1.594 121.847 120.300 -0.077 0.000 2.224 75 Y HA 0.016 4.565 4.550 -0.000 0.000 0.289 75 Y C 2.678 178.617 175.900 0.065 0.000 1.146 75 Y CA 0.298 58.388 58.100 -0.016 0.000 1.182 75 Y CB -0.760 37.718 38.460 0.029 0.000 0.983 75 Y HN 0.004 nan 8.280 nan 0.000 0.524 76 S N -0.303 115.539 115.700 0.237 0.000 2.387 76 S HA -0.161 4.309 4.470 -0.001 0.000 0.226 76 S C 2.057 176.733 174.600 0.126 0.000 1.026 76 S CA 1.146 59.487 58.200 0.234 0.000 0.972 76 S CB -0.153 63.179 63.200 0.221 0.000 0.814 76 S HN 0.431 nan 8.310 nan 0.000 0.477 77 K N 1.059 121.501 120.400 0.069 0.000 2.032 77 K HA -0.124 4.196 4.320 -0.001 0.000 0.209 77 K C 2.195 178.820 176.600 0.042 0.000 1.048 77 K CA 1.338 57.649 56.287 0.040 0.000 0.927 77 K CB -0.326 32.178 32.500 0.007 0.000 0.712 77 K HN 0.257 nan 8.250 nan 0.000 0.441 78 L N 1.354 122.604 121.223 0.044 0.000 2.017 78 L HA -0.134 4.206 4.340 -0.001 0.000 0.208 78 L C 1.999 178.881 176.870 0.020 0.000 1.073 78 L CA 1.571 56.428 54.840 0.028 0.000 0.745 78 L CB -0.258 41.822 42.059 0.035 0.000 0.894 78 L HN 0.238 nan 8.230 nan 0.000 0.432 79 L N -1.740 119.498 121.223 0.025 0.000 2.131 79 L HA -0.169 4.171 4.340 -0.001 0.000 0.206 79 L C 2.532 179.452 176.870 0.084 0.000 1.087 79 L CA 0.879 55.719 54.840 0.000 0.000 0.767 79 L CB -0.645 41.381 42.059 -0.055 0.000 0.917 79 L HN 0.348 nan 8.230 nan 0.000 0.441 80 C N 0.116 119.471 119.300 0.091 0.000 2.435 80 C HA -0.046 4.414 4.460 -0.001 0.000 0.279 80 C C 2.864 177.887 174.990 0.056 0.000 1.321 80 C CA 0.796 59.860 59.018 0.077 0.000 1.752 80 C CB -1.422 26.356 27.740 0.064 0.000 1.959 80 C HN 0.690 nan 8.230 nan 0.000 0.500 81 G N 0.291 109.120 108.800 0.048 0.000 2.402 81 G HA2 -0.135 3.825 3.960 -0.001 0.000 0.216 81 G HA3 -0.135 3.825 3.960 -0.001 0.000 0.216 81 G C 1.569 176.498 174.900 0.048 0.000 1.162 81 G CA 0.495 45.617 45.100 0.037 0.000 0.777 81 G HN 0.510 nan 8.290 nan 0.000 0.539 82 L N -0.170 121.097 121.223 0.074 0.000 2.109 82 L HA 0.094 4.434 4.340 -0.001 0.000 0.207 82 L C 2.828 179.801 176.870 0.170 0.000 1.086 82 L CA 0.359 55.280 54.840 0.135 0.000 0.760 82 L CB -0.258 41.898 42.059 0.162 0.000 0.910 82 L HN 0.175 nan 8.230 nan 0.000 0.437 83 L N -1.312 120.007 121.223 0.160 0.000 2.141 83 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 83 L C 2.771 179.635 176.870 -0.010 0.000 1.094 83 L CA 1.067 55.975 54.840 0.114 0.000 0.763 83 L CB -0.408 41.727 42.059 0.127 0.000 0.908 83 L HN 0.222 nan 8.230 nan 0.000 0.437 84 S N -0.369 115.328 115.700 -0.005 0.000 2.345 84 S HA -0.161 4.309 4.470 -0.001 0.000 0.219 84 S C 1.637 176.183 174.600 -0.090 0.000 1.031 84 S CA 1.293 59.478 58.200 -0.026 0.000 0.984 84 S CB -0.089 63.113 63.200 0.004 0.000 0.874 84 S HN 0.366 nan 8.310 nan 0.000 0.451 85 D N 0.824 121.182 120.400 -0.069 0.000 2.117 85 D HA 0.003 4.642 4.640 -0.001 0.000 0.198 85 D C 2.268 178.396 176.300 -0.286 0.000 0.982 85 D CA 0.899 54.839 54.000 -0.101 0.000 0.828 85 D CB -0.110 40.675 40.800 -0.025 0.000 0.967 85 D HN 0.275 nan 8.370 nan 0.000 0.464 86 R N -0.167 120.183 120.500 -0.250 0.000 2.128 86 R HA 0.211 4.551 4.340 -0.001 0.000 0.211 86 R C 2.185 178.154 176.300 -0.551 0.000 1.067 86 R CA 0.267 56.160 56.100 -0.345 0.000 1.010 86 R CB -0.279 29.887 30.300 -0.223 0.000 0.922 86 R HN 0.258 nan 8.270 nan 0.000 0.457 87 L N -0.100 120.834 121.223 -0.481 0.000 2.616 87 L HA 0.197 4.537 4.340 -0.001 0.000 0.229 87 L C -0.199 176.540 176.870 -0.219 0.000 1.110 87 L CA -0.040 54.578 54.840 -0.370 0.000 0.884 87 L CB -0.096 41.796 42.059 -0.279 0.000 1.115 87 L HN 0.282 nan 8.230 nan 0.000 0.481 88 H N -0.423 118.603 119.070 -0.074 0.000 2.903 88 H HA -0.088 4.468 4.556 -0.001 0.000 0.285 88 H C 0.040 175.333 175.328 -0.059 0.000 1.231 88 H CA 0.551 56.566 56.048 -0.056 0.000 1.135 88 H CB -1.987 27.743 29.762 -0.054 0.000 1.328 88 H HN 0.291 nan 8.280 nan 0.000 0.388 89 I N 0.863 121.432 120.570 -0.001 0.000 2.336 89 I HA 0.139 4.309 4.170 -0.001 0.000 0.292 89 I C 0.982 177.069 176.117 -0.049 0.000 0.991 89 I CA -0.250 61.029 61.300 -0.036 0.000 1.227 89 I CB 1.706 39.674 38.000 -0.054 0.000 1.366 89 I HN 0.090 nan 8.210 nan 0.000 0.466 90 S N 6.963 122.616 115.700 -0.078 0.000 2.549 90 S HA 0.174 4.644 4.470 -0.001 0.000 0.283 90 S C -1.488 173.034 174.600 -0.131 0.000 1.320 90 S CA -1.050 57.098 58.200 -0.086 0.000 1.058 90 S CB 0.921 64.056 63.200 -0.109 0.000 0.882 90 S HN 0.366 nan 8.310 nan 0.000 0.498 91 P HA -0.112 nan 4.420 nan 0.000 0.218 91 P C 0.537 177.756 177.300 -0.134 0.000 1.148 91 P CA 1.047 64.101 63.100 -0.076 0.000 0.822 91 P CB -0.043 31.642 31.700 -0.025 0.000 0.784 92 D N -1.595 118.706 120.400 -0.164 0.000 2.324 92 D HA -0.058 4.581 4.640 -0.001 0.000 0.235 92 D C 0.800 176.806 176.300 -0.490 0.000 1.095 92 D CA 0.276 54.153 54.000 -0.204 0.000 0.871 92 D CB -0.532 40.203 40.800 -0.107 0.000 0.906 92 D HN 0.163 nan 8.370 nan 0.000 0.522 93 R N 0.005 120.097 120.500 -0.680 0.000 2.748 93 R HA 0.339 4.679 4.340 -0.001 0.000 0.395 93 R C -0.994 174.611 176.300 -1.158 0.000 1.128 93 R CA -0.269 54.984 56.100 -1.411 0.000 1.042 93 R CB 1.481 31.310 30.300 -0.785 0.000 1.392 93 R HN -0.023 nan 8.270 nan 0.000 0.582 94 V N 0.992 120.500 119.914 -0.677 0.000 2.531 94 V HA 0.395 4.515 4.120 -0.001 0.000 0.301 94 V C -0.810 175.323 176.094 0.064 0.000 1.034 94 V CA -0.803 61.390 62.300 -0.178 0.000 0.865 94 V CB 1.920 33.715 31.823 -0.046 0.000 0.995 94 V HN 0.211 nan 8.190 nan 0.000 0.424 95 Y N 4.345 124.824 120.300 0.298 0.000 2.409 95 Y HA 0.701 5.251 4.550 -0.000 0.000 0.339 95 Y C -0.018 175.933 175.900 0.085 0.000 1.033 95 Y CA -1.026 57.201 58.100 0.212 0.000 1.094 95 Y CB 2.338 40.910 38.460 0.188 0.000 1.210 95 Y HN 0.453 nan 8.280 nan 0.000 0.456 96 I N 3.516 124.199 120.570 0.188 0.000 2.439 96 I HA 0.233 4.403 4.170 -0.001 0.000 0.285 96 I C -1.025 174.884 176.117 -0.345 0.000 1.021 96 I CA -0.799 60.442 61.300 -0.099 0.000 1.091 96 I CB 1.252 39.148 38.000 -0.174 0.000 1.242 96 I HN 0.565 nan 8.210 nan 0.000 0.439 97 N N 5.533 124.025 118.700 -0.345 0.000 2.434 97 N HA 0.328 5.067 4.740 -0.001 0.000 0.272 97 N C -1.195 173.865 175.510 -0.750 0.000 1.040 97 N CA -0.182 52.585 53.050 -0.471 0.000 0.956 97 N CB 1.040 39.358 38.487 -0.281 0.000 1.108 97 N HN 0.326 nan 8.380 nan 0.000 0.481 98 Y N 1.751 121.761 120.300 -0.482 0.000 2.342 98 Y HA 0.362 4.912 4.550 -0.000 0.000 0.334 98 Y C -0.486 174.991 175.900 -0.705 0.000 1.067 98 Y CA -0.482 57.386 58.100 -0.387 0.000 1.128 98 Y CB 0.947 39.325 38.460 -0.137 0.000 1.200 98 Y HN 0.369 nan 8.280 nan 0.000 0.464 99 Y N 1.163 121.444 120.300 -0.032 0.000 2.346 99 Y HA 0.234 4.784 4.550 -0.000 0.000 0.332 99 Y C -0.625 175.296 175.900 0.036 0.000 0.985 99 Y CA -1.490 56.572 58.100 -0.062 0.000 1.112 99 Y CB 1.495 39.791 38.460 -0.275 0.000 1.170 99 Y HN 0.487 nan 8.280 nan 0.000 0.447 100 D N 4.183 124.686 120.400 0.172 0.000 2.411 100 D HA 0.222 4.861 4.640 -0.001 0.000 0.225 100 D C -0.573 175.816 176.300 0.148 0.000 1.156 100 D CA -0.154 53.926 54.000 0.135 0.000 0.874 100 D CB 0.560 41.410 40.800 0.085 0.000 1.034 100 D HN 0.312 nan 8.370 nan 0.000 0.502 101 M N 2.662 122.357 119.600 0.159 0.000 2.249 101 M HA 0.202 4.682 4.480 -0.001 0.000 0.351 101 M C 0.499 176.860 176.300 0.101 0.000 1.180 101 M CA -0.551 54.837 55.300 0.147 0.000 1.127 101 M CB 0.909 33.614 32.600 0.174 0.000 1.546 101 M HN 0.317 nan 8.290 nan 0.000 0.461 102 N N 1.191 119.947 118.700 0.093 0.000 2.529 102 N HA 0.234 4.973 4.740 -0.001 0.000 0.278 102 N C 0.591 176.156 175.510 0.093 0.000 1.146 102 N CA 0.204 53.299 53.050 0.075 0.000 0.980 102 N CB 1.458 39.984 38.487 0.066 0.000 1.124 102 N HN 0.726 nan 8.380 nan 0.000 0.458 103 A N 3.650 126.523 122.820 0.089 0.000 1.986 103 A HA -0.135 4.184 4.320 -0.001 0.000 0.220 103 A C 1.922 179.600 177.584 0.157 0.000 1.171 103 A CA 2.012 54.139 52.037 0.151 0.000 0.640 103 A CB -0.681 18.395 19.000 0.127 0.000 0.811 103 A HN 0.781 nan 8.150 nan 0.000 0.451 104 A N -0.728 122.153 122.820 0.100 0.000 2.168 104 A HA -0.011 4.309 4.320 -0.001 0.000 0.215 104 A C 1.290 178.911 177.584 0.062 0.000 1.152 104 A CA 1.045 53.127 52.037 0.074 0.000 0.716 104 A CB -0.249 18.783 19.000 0.053 0.000 0.794 104 A HN 0.474 nan 8.150 nan 0.000 0.465 105 N N -0.290 118.455 118.700 0.076 0.000 2.275 105 N HA 0.218 4.958 4.740 -0.001 0.000 0.236 105 N C -0.963 174.590 175.510 0.072 0.000 1.154 105 N CA 0.282 53.369 53.050 0.062 0.000 0.866 105 N CB 1.244 39.768 38.487 0.062 0.000 1.093 105 N HN 0.115 nan 8.380 nan 0.000 0.515 106 V N 0.238 120.213 119.914 0.101 0.000 2.409 106 V HA 0.586 4.706 4.120 -0.001 0.000 0.290 106 V C 0.532 176.641 176.094 0.026 0.000 1.017 106 V CA -1.101 61.271 62.300 0.119 0.000 0.841 106 V CB 1.522 33.506 31.823 0.268 0.000 1.003 106 V HN 0.126 nan 8.190 nan 0.000 0.426 107 G N 3.126 111.927 108.800 0.001 0.000 2.377 107 G HA2 0.561 4.521 3.960 -0.001 0.000 0.299 107 G HA3 0.561 4.521 3.960 -0.001 0.000 0.299 107 G C -1.515 173.382 174.900 -0.006 0.000 1.150 107 G CA -0.382 44.682 45.100 -0.059 0.000 0.847 107 G HN 0.844 nan 8.290 nan 0.000 0.501 108 W N 1.958 123.039 121.300 -0.366 0.000 3.707 108 W HA 0.406 5.065 4.660 -0.001 0.000 0.294 108 W C -0.022 176.350 176.519 -0.245 0.000 1.248 108 W CA -0.769 56.398 57.345 -0.295 0.000 1.217 108 W CB 0.506 29.686 29.460 -0.467 0.000 1.306 108 W HN 0.802 nan 8.180 nan 0.000 0.532 109 N N 3.676 121.845 118.700 -0.884 0.000 2.776 109 N HA -0.206 4.534 4.740 -0.001 0.000 0.249 109 N C 1.007 176.253 175.510 -0.441 0.000 1.111 109 N CA 1.656 54.155 53.050 -0.919 0.000 0.711 109 N CB -1.100 36.466 38.487 -1.535 0.000 1.065 109 N HN 1.792 nan 8.380 nan 0.000 0.556 110 G N -2.338 106.287 108.800 -0.291 0.000 2.184 110 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.264 110 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.264 110 G C 0.089 174.906 174.900 -0.138 0.000 0.975 110 G CA 0.798 45.792 45.100 -0.177 0.000 0.642 110 G HN 0.570 nan 8.290 nan 0.000 0.536 111 S N -1.762 113.849 115.700 -0.148 0.000 2.903 111 S HA 0.860 5.330 4.470 -0.001 0.000 0.314 111 S C 0.236 174.757 174.600 -0.132 0.000 1.177 111 S CA 0.186 58.325 58.200 -0.102 0.000 0.859 111 S CB 1.590 64.748 63.200 -0.070 0.000 1.265 111 S HN 1.203 nan 8.310 nan 0.000 0.584 112 T N -1.177 113.315 114.554 -0.103 0.000 2.870 112 T HA 0.668 5.017 4.350 -0.001 0.000 0.277 112 T C -0.376 174.249 174.700 -0.124 0.000 1.000 112 T CA -0.349 61.667 62.100 -0.140 0.000 0.982 112 T CB 0.216 69.071 68.868 -0.022 0.000 1.249 112 T HN 0.280 nan 8.240 nan 0.000 0.589 113 F N 0.579 120.570 119.950 0.069 0.000 2.664 113 F HA 0.617 5.143 4.527 -0.000 0.000 0.303 113 F C 1.498 177.307 175.800 0.015 0.000 1.092 113 F CA -0.888 57.133 58.000 0.035 0.000 1.305 113 F CB -0.616 38.365 39.000 -0.031 0.000 1.054 113 F HN 0.805 nan 8.300 nan 0.000 0.565 114 A N 0.000 122.928 122.820 0.180 0.000 2.254 114 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 114 A CA 0.000 52.101 52.037 0.107 0.000 0.836 114 A CB 0.000 19.047 19.000 0.078 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486