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 3gps_1_D DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPMHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE MLSPYSYSTT AVVTN 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 175.001 174.990 0.019 0.000 1.270 10 C CA 0.000 59.033 59.018 0.026 0.000 1.963 10 C CB 0.000 27.745 27.740 0.008 0.000 2.134 11 P HA -0.013 nan 4.420 nan 0.000 0.220 11 P C -0.084 177.170 177.300 -0.076 0.000 1.148 11 P CA 0.874 64.021 63.100 0.078 0.000 0.803 11 P CB 0.292 32.082 31.700 0.151 0.000 0.782 12 L N -0.627 120.449 121.223 -0.245 0.000 2.516 12 L HA 0.608 4.940 4.340 -0.012 0.000 0.267 12 L C -1.070 175.672 176.870 -0.214 0.000 0.957 12 L CA -1.181 53.472 54.840 -0.312 0.000 0.860 12 L CB 1.581 43.252 42.059 -0.647 0.000 1.265 12 L HN -0.175 nan 8.230 nan 0.000 0.403 13 M N 5.223 124.709 119.600 -0.189 0.000 2.550 13 M HA 0.883 5.356 4.480 -0.012 0.000 0.292 13 M C -1.962 174.213 176.300 -0.209 0.000 1.221 13 M CA -0.510 54.644 55.300 -0.243 0.000 0.873 13 M CB 2.225 34.610 32.600 -0.358 0.000 1.727 13 M HN 0.131 nan 8.290 nan 0.000 0.459 14 V N 2.202 121.987 119.914 -0.216 0.000 2.540 14 V HA 0.701 4.814 4.120 -0.012 0.000 0.302 14 V C -0.960 175.038 176.094 -0.160 0.000 1.035 14 V CA -0.600 61.605 62.300 -0.159 0.000 0.873 14 V CB 1.880 33.627 31.823 -0.127 0.000 0.992 14 V HN 0.929 nan 8.190 nan 0.000 0.428 15 K N 3.548 123.877 120.400 -0.119 0.000 2.507 15 K HA 0.758 5.071 4.320 -0.012 0.000 0.252 15 K C -1.934 174.623 176.600 -0.071 0.000 0.943 15 K CA -0.456 55.775 56.287 -0.093 0.000 0.808 15 K CB 2.160 34.616 32.500 -0.075 0.000 1.142 15 K HN 0.476 nan 8.250 nan 0.000 0.426 16 V N 5.513 125.382 119.914 -0.075 0.000 2.444 16 V HA 0.456 4.568 4.120 -0.012 0.000 0.294 16 V C -0.732 175.327 176.094 -0.058 0.000 1.022 16 V CA -0.994 61.255 62.300 -0.084 0.000 0.850 16 V CB 1.324 33.059 31.823 -0.147 0.000 0.992 16 V HN 0.621 nan 8.190 nan 0.000 0.426 17 L N 3.295 124.510 121.223 -0.014 0.000 2.334 17 L HA 0.584 4.917 4.340 -0.012 0.000 0.276 17 L C -0.193 176.728 176.870 0.085 0.000 1.014 17 L CA -0.302 54.556 54.840 0.031 0.000 0.815 17 L CB 1.797 43.887 42.059 0.052 0.000 1.268 17 L HN 0.653 nan 8.230 nan 0.000 0.428 18 D N 1.678 122.161 120.400 0.138 0.000 2.411 18 D HA 0.353 4.986 4.640 -0.012 0.000 0.225 18 D C 0.697 177.165 176.300 0.279 0.000 1.156 18 D CA -0.229 53.949 54.000 0.298 0.000 0.874 18 D CB 1.611 42.620 40.800 0.349 0.000 1.034 18 D HN 0.621 nan 8.370 nan 0.000 0.502 19 A N 3.314 126.303 122.820 0.283 0.000 2.167 19 A HA 0.002 4.315 4.320 -0.012 0.000 0.214 19 A C 1.952 179.631 177.584 0.158 0.000 1.151 19 A CA 0.519 52.663 52.037 0.179 0.000 0.735 19 A CB 0.053 19.137 19.000 0.140 0.000 0.802 19 A HN 0.490 nan 8.150 nan 0.000 0.467 20 V N -0.477 119.575 119.914 0.230 0.000 2.407 20 V HA -0.109 4.003 4.120 -0.012 0.000 0.245 20 V C 2.305 178.499 176.094 0.166 0.000 1.041 20 V CA 1.853 64.252 62.300 0.165 0.000 1.040 20 V CB -0.615 31.303 31.823 0.159 0.000 0.671 20 V HN 0.519 nan 8.190 nan 0.000 0.455 21 R N -0.083 120.546 120.500 0.215 0.000 2.334 21 R HA 0.317 4.649 4.340 -0.012 0.000 0.212 21 R C 1.314 177.682 176.300 0.113 0.000 0.897 21 R CA 0.583 56.772 56.100 0.149 0.000 1.056 21 R CB 0.522 30.912 30.300 0.150 0.000 1.046 21 R HN 0.538 nan 8.270 nan 0.000 0.513 22 G N 1.747 110.619 108.800 0.120 0.000 2.333 22 G HA2 -0.256 3.697 3.960 -0.012 0.000 0.296 22 G HA3 -0.256 3.697 3.960 -0.012 0.000 0.296 22 G C -0.421 174.528 174.900 0.081 0.000 1.059 22 G CA 0.498 45.652 45.100 0.090 0.000 1.050 22 G HN 0.289 nan 8.290 nan 0.000 0.508 23 S N 0.308 116.067 115.700 0.097 0.000 2.588 23 S HA 0.793 5.256 4.470 -0.012 0.000 0.275 23 S C -2.681 171.964 174.600 0.076 0.000 1.130 23 S CA -1.211 57.036 58.200 0.078 0.000 0.855 23 S CB 3.049 66.297 63.200 0.079 0.000 1.116 23 S HN 0.235 nan 8.310 nan 0.000 0.472 24 P HA 0.188 nan 4.420 nan 0.000 0.267 24 P C -1.158 176.165 177.300 0.038 0.000 1.200 24 P CA -0.130 62.988 63.100 0.031 0.000 0.772 24 P CB 0.146 31.858 31.700 0.020 0.000 0.855 25 A N 4.218 127.025 122.820 -0.022 0.000 2.279 25 A HA 0.477 4.790 4.320 -0.012 0.000 0.306 25 A C 0.215 177.752 177.584 -0.079 0.000 1.300 25 A CA -0.567 51.412 52.037 -0.097 0.000 0.925 25 A CB -0.632 18.138 19.000 -0.383 0.000 1.152 25 A HN 0.450 nan 8.150 nan 0.000 0.544 26 I N 1.690 122.267 120.570 0.013 0.000 2.460 26 I HA 0.253 4.415 4.170 -0.012 0.000 0.298 26 I C 0.381 176.500 176.117 0.004 0.000 0.989 26 I CA -0.592 60.711 61.300 0.004 0.000 1.173 26 I CB 1.387 39.400 38.000 0.022 0.000 1.338 26 I HN 0.919 nan 8.210 nan 0.000 0.456 27 N N 1.682 120.369 118.700 -0.022 0.000 2.741 27 N HA -0.142 4.591 4.740 -0.012 0.000 0.250 27 N C -0.773 174.713 175.510 -0.040 0.000 1.115 27 N CA -0.023 53.012 53.050 -0.025 0.000 0.724 27 N CB -0.877 37.605 38.487 -0.007 0.000 1.090 27 N HN 0.203 nan 8.380 nan 0.000 0.558 28 V N 0.654 120.517 119.914 -0.084 0.000 2.465 28 V HA 0.623 4.736 4.120 -0.012 0.000 0.279 28 V C 0.825 176.846 176.094 -0.122 0.000 1.045 28 V CA -0.520 61.705 62.300 -0.126 0.000 0.938 28 V CB 1.525 33.193 31.823 -0.259 0.000 0.986 28 V HN 0.299 nan 8.190 nan 0.000 0.467 29 A N 5.132 127.889 122.820 -0.104 0.000 2.440 29 A HA 0.612 4.925 4.320 -0.012 0.000 0.251 29 A C -0.375 177.109 177.584 -0.168 0.000 1.089 29 A CA -0.158 51.793 52.037 -0.142 0.000 0.779 29 A CB 0.371 19.311 19.000 -0.100 0.000 1.022 29 A HN 0.708 nan 8.150 nan 0.000 0.492 30 V N 4.452 124.210 119.914 -0.260 0.000 2.588 30 V HA 0.393 4.505 4.120 -0.012 0.000 0.304 30 V C -0.533 175.333 176.094 -0.380 0.000 1.042 30 V CA -0.635 61.532 62.300 -0.221 0.000 0.877 30 V CB 1.664 33.394 31.823 -0.156 0.000 0.996 30 V HN 0.955 nan 8.190 nan 0.000 0.425 31 H N 2.811 121.807 119.070 -0.123 0.000 2.489 31 H HA 0.644 5.193 4.556 -0.013 0.000 0.343 31 H C -1.058 174.104 175.328 -0.277 0.000 1.086 31 H CA -0.525 55.373 56.048 -0.250 0.000 1.198 31 H CB 2.474 32.066 29.762 -0.282 0.000 1.490 31 H HN 0.411 nan 8.280 nan 0.000 0.504 32 V N 4.315 124.090 119.914 -0.233 0.000 2.513 32 V HA 0.380 4.493 4.120 -0.012 0.000 0.299 32 V C -0.479 175.444 176.094 -0.284 0.000 1.035 32 V CA -0.642 61.602 62.300 -0.094 0.000 0.889 32 V CB 1.048 32.962 31.823 0.151 0.000 0.988 32 V HN 0.497 nan 8.190 nan 0.000 0.440 33 F N 2.415 122.426 119.950 0.103 0.000 2.577 33 F HA 0.734 5.254 4.527 -0.011 0.000 0.318 33 F C 0.103 175.956 175.800 0.089 0.000 1.065 33 F CA -0.815 57.272 58.000 0.144 0.000 0.929 33 F CB 2.079 41.123 39.000 0.072 0.000 1.237 33 F HN 0.318 nan 8.300 nan 0.000 0.468 34 R N 1.722 122.361 120.500 0.233 0.000 2.599 34 R HA 0.457 4.789 4.340 -0.012 0.000 0.295 34 R C -1.082 175.202 176.300 -0.027 0.000 0.963 34 R CA -1.051 54.903 56.100 -0.244 0.000 0.883 34 R CB 1.602 31.545 30.300 -0.595 0.000 1.171 34 R HN 0.593 nan 8.270 nan 0.000 0.450 35 K N 2.794 123.061 120.400 -0.222 0.000 2.379 35 K HA 0.275 4.587 4.320 -0.012 0.000 0.284 35 K C -0.781 175.628 176.600 -0.318 0.000 1.044 35 K CA 0.120 56.105 56.287 -0.504 0.000 0.974 35 K CB 1.160 33.237 32.500 -0.705 0.000 0.962 35 K HN 0.628 nan 8.250 nan 0.000 0.474 36 A N 3.766 126.421 122.820 -0.274 0.000 2.240 36 A HA 0.598 4.910 4.320 -0.012 0.000 0.292 36 A C 1.244 178.728 177.584 -0.167 0.000 1.121 36 A CA 0.134 52.073 52.037 -0.162 0.000 0.851 36 A CB 0.129 19.070 19.000 -0.099 0.000 1.167 36 A HN 0.935 nan 8.150 nan 0.000 0.503 37 A N 0.257 123.010 122.820 -0.112 0.000 1.870 37 A HA -0.160 4.153 4.320 -0.012 0.000 0.219 37 A C 1.039 178.558 177.584 -0.108 0.000 1.224 37 A CA 2.391 54.370 52.037 -0.096 0.000 0.650 37 A CB -1.609 17.353 19.000 -0.064 0.000 0.836 37 A HN 1.021 nan 8.150 nan 0.000 0.454 38 D N -0.901 119.437 120.400 -0.102 0.000 2.349 38 D HA 0.047 4.680 4.640 -0.012 0.000 0.239 38 D C 0.345 176.542 176.300 -0.171 0.000 1.315 38 D CA -0.002 53.931 54.000 -0.112 0.000 0.937 38 D CB 0.043 40.790 40.800 -0.087 0.000 1.133 38 D HN 0.208 nan 8.370 nan 0.000 0.489 39 D N -1.336 118.956 120.400 -0.179 0.000 2.384 39 D HA -0.072 4.560 4.640 -0.012 0.000 0.222 39 D C 0.326 176.387 176.300 -0.399 0.000 0.976 39 D CA 0.688 54.529 54.000 -0.264 0.000 0.915 39 D CB -0.160 40.518 40.800 -0.204 0.000 0.896 39 D HN 0.586 nan 8.370 nan 0.000 0.523 40 T N -2.345 112.026 114.554 -0.304 0.000 2.899 40 T HA 0.165 4.507 4.350 -0.012 0.000 0.295 40 T C -0.015 174.479 174.700 -0.343 0.000 1.033 40 T CA -0.687 61.246 62.100 -0.279 0.000 1.084 40 T CB 0.809 69.614 68.868 -0.105 0.000 0.979 40 T HN 0.005 nan 8.240 nan 0.000 0.532 41 W N 1.512 122.758 121.300 -0.090 0.000 2.387 41 W HA 0.376 5.030 4.660 -0.009 0.000 0.310 41 W C 0.719 177.293 176.519 0.091 0.000 1.181 41 W CA -0.713 56.591 57.345 -0.069 0.000 1.333 41 W CB 0.480 29.744 29.460 -0.326 0.000 1.286 41 W HN 0.772 nan 8.180 nan 0.000 0.455 42 E N 5.603 126.021 120.200 0.363 0.000 2.200 42 E HA 0.249 4.591 4.350 -0.012 0.000 0.283 42 E C -2.110 174.746 176.600 0.426 0.000 1.015 42 E CA -2.401 54.189 56.400 0.317 0.000 0.819 42 E CB 1.019 30.823 29.700 0.174 0.000 1.081 42 E HN 0.001 nan 8.360 nan 0.000 0.397 43 P HA -0.066 nan 4.420 nan 0.000 0.262 43 P C -0.993 176.386 177.300 0.132 0.000 1.182 43 P CA 0.555 63.719 63.100 0.106 0.000 0.761 43 P CB 0.288 32.032 31.700 0.073 0.000 0.795 44 F N 3.219 123.113 119.950 -0.094 0.000 2.531 44 F HA 0.585 5.108 4.527 -0.006 0.000 0.273 44 F C -0.000 175.782 175.800 -0.029 0.000 0.960 44 F CA 0.544 58.548 58.000 0.007 0.000 1.207 44 F CB 0.487 39.560 39.000 0.123 0.000 1.012 44 F HN 0.392 nan 8.300 nan 0.000 0.738 45 A N -0.185 122.611 122.820 -0.039 0.000 2.586 45 A HA 0.659 4.972 4.320 -0.012 0.000 0.291 45 A C -1.101 176.407 177.584 -0.126 0.000 1.062 45 A CA 0.083 52.044 52.037 -0.126 0.000 0.666 45 A CB 0.592 19.531 19.000 -0.102 0.000 1.281 45 A HN 0.601 nan 8.150 nan 0.000 0.421 46 S N -0.783 114.827 115.700 -0.150 0.000 2.643 46 S HA 0.997 5.460 4.470 -0.012 0.000 0.270 46 S C -0.131 174.357 174.600 -0.185 0.000 1.166 46 S CA 0.145 58.215 58.200 -0.217 0.000 0.815 46 S CB 1.049 64.083 63.200 -0.278 0.000 1.139 46 S HN 2.788 nan 8.310 nan 0.000 0.472 47 G N 0.156 108.823 108.800 -0.222 0.000 2.323 47 G HA2 0.495 4.448 3.960 -0.012 0.000 0.291 47 G HA3 0.495 4.448 3.960 -0.012 0.000 0.291 47 G C -2.422 172.380 174.900 -0.163 0.000 1.278 47 G CA -0.921 44.084 45.100 -0.158 0.000 0.860 47 G HN 0.738 nan 8.290 nan 0.000 0.504 48 K N 0.262 120.594 120.400 -0.114 0.000 2.375 48 K HA 0.624 4.936 4.320 -0.012 0.000 0.249 48 K C -0.069 176.483 176.600 -0.079 0.000 0.942 48 K CA -0.677 55.550 56.287 -0.101 0.000 0.806 48 K CB 2.189 34.643 32.500 -0.077 0.000 1.227 48 K HN 0.837 nan 8.250 nan 0.000 0.430 49 T N -1.077 113.427 114.554 -0.083 0.000 2.900 49 T HA 0.087 4.430 4.350 -0.012 0.000 0.307 49 T C 0.833 175.511 174.700 -0.036 0.000 1.065 49 T CA -0.660 61.401 62.100 -0.066 0.000 1.105 49 T CB 0.920 69.736 68.868 -0.087 0.000 0.979 49 T HN 0.599 nan 8.240 nan 0.000 0.544 50 S N 1.303 116.997 115.700 -0.010 0.000 2.640 50 S HA 0.193 4.656 4.470 -0.012 0.000 0.262 50 S C 1.083 175.685 174.600 0.002 0.000 1.232 50 S CA -0.660 57.543 58.200 0.005 0.000 0.988 50 S CB 0.230 63.452 63.200 0.037 0.000 1.034 50 S HN 0.796 nan 8.310 nan 0.000 0.569 51 E N 0.325 120.528 120.200 0.005 0.000 2.333 51 E HA -0.086 4.257 4.350 -0.012 0.000 0.198 51 E C 1.539 178.145 176.600 0.011 0.000 1.007 51 E CA 1.153 57.556 56.400 0.005 0.000 0.845 51 E CB -0.160 29.541 29.700 0.002 0.000 0.766 51 E HN 0.756 nan 8.360 nan 0.000 0.507 52 S N -1.326 114.384 115.700 0.017 0.000 2.577 52 S HA 0.244 4.706 4.470 -0.012 0.000 0.219 52 S C 1.389 175.998 174.600 0.015 0.000 0.962 52 S CA 0.160 58.373 58.200 0.022 0.000 0.921 52 S CB 0.764 63.986 63.200 0.035 0.000 0.789 52 S HN 0.287 nan 8.310 nan 0.000 0.497 53 G N 0.829 109.629 108.800 0.000 0.000 2.143 53 G HA2 -0.230 3.723 3.960 -0.012 0.000 0.248 53 G HA3 -0.230 3.723 3.960 -0.012 0.000 0.248 53 G C -0.342 174.533 174.900 -0.042 0.000 0.991 53 G CA 0.204 45.287 45.100 -0.028 0.000 0.689 53 G HN 0.631 nan 8.290 nan 0.000 0.522 54 E N -0.939 119.253 120.200 -0.013 0.000 2.207 54 E HA 0.693 5.035 4.350 -0.012 0.000 0.270 54 E C -0.850 175.715 176.600 -0.059 0.000 0.927 54 E CA -1.106 55.262 56.400 -0.053 0.000 0.799 54 E CB 2.284 32.001 29.700 0.028 0.000 1.172 54 E HN 0.168 nan 8.360 nan 0.000 0.404 55 L N 2.983 124.097 121.223 -0.182 0.000 2.372 55 L HA 0.300 4.633 4.340 -0.012 0.000 0.273 55 L C -1.271 175.455 176.870 -0.239 0.000 0.989 55 L CA -0.339 54.419 54.840 -0.135 0.000 0.841 55 L CB 0.709 42.693 42.059 -0.125 0.000 1.225 55 L HN 0.563 nan 8.230 nan 0.000 0.414 56 H N 3.254 122.287 119.070 -0.061 0.000 2.567 56 H HA 0.546 5.095 4.556 -0.011 0.000 0.345 56 H C 0.661 175.952 175.328 -0.061 0.000 1.169 56 H CA 0.055 56.069 56.048 -0.057 0.000 1.227 56 H CB 1.998 31.733 29.762 -0.046 0.000 1.607 56 H HN 0.801 nan 8.280 nan 0.000 0.534 57 G N 1.520 110.355 108.800 0.058 0.000 2.176 57 G HA2 -0.252 3.701 3.960 -0.012 0.000 0.252 57 G HA3 -0.252 3.701 3.960 -0.012 0.000 0.252 57 G C 0.957 175.834 174.900 -0.038 0.000 1.024 57 G CA 0.502 45.607 45.100 0.009 0.000 0.755 57 G HN 0.546 nan 8.290 nan 0.000 0.507 58 L N -1.148 120.036 121.223 -0.064 0.000 2.109 58 L HA 0.232 4.564 4.340 -0.012 0.000 0.207 58 L C 1.697 178.509 176.870 -0.098 0.000 1.086 58 L CA 1.939 56.729 54.840 -0.083 0.000 0.760 58 L CB 0.085 42.096 42.059 -0.080 0.000 0.910 58 L HN 0.441 nan 8.230 nan 0.000 0.437 59 T N -2.089 112.418 114.554 -0.080 0.000 2.787 59 T HA 0.425 4.767 4.350 -0.012 0.000 0.297 59 T C -0.846 173.852 174.700 -0.003 0.000 1.221 59 T CA -0.405 61.662 62.100 -0.055 0.000 1.006 59 T CB 1.673 70.584 68.868 0.070 0.000 1.328 59 T HN 0.152 nan 8.240 nan 0.000 0.509 60 T N -0.002 114.583 114.554 0.053 0.000 2.932 60 T HA 0.527 4.869 4.350 -0.012 0.000 0.289 60 T C 1.022 175.823 174.700 0.169 0.000 1.039 60 T CA -0.718 61.431 62.100 0.081 0.000 1.024 60 T CB 1.564 70.465 68.868 0.054 0.000 1.090 60 T HN 0.524 nan 8.240 nan 0.000 0.496 61 E N 1.046 121.339 120.200 0.156 0.000 2.136 61 E HA -0.250 4.093 4.350 -0.012 0.000 0.202 61 E C 1.935 178.648 176.600 0.188 0.000 1.019 61 E CA 2.295 58.809 56.400 0.190 0.000 0.819 61 E CB -0.059 29.718 29.700 0.128 0.000 0.739 61 E HN 0.980 nan 8.360 nan 0.000 0.458 62 E N 0.375 120.660 120.200 0.143 0.000 2.158 62 E HA -0.133 4.210 4.350 -0.012 0.000 0.191 62 E C 1.616 178.316 176.600 0.167 0.000 0.982 62 E CA 0.873 57.349 56.400 0.127 0.000 0.823 62 E CB -0.308 29.443 29.700 0.084 0.000 0.766 62 E HN 0.362 nan 8.360 nan 0.000 0.468 63 E N 0.405 120.723 120.200 0.196 0.000 2.358 63 E HA -0.087 4.255 4.350 -0.012 0.000 0.195 63 E C 0.406 177.329 176.600 0.539 0.000 1.010 63 E CA 0.069 56.624 56.400 0.260 0.000 0.856 63 E CB -0.206 29.553 29.700 0.099 0.000 0.795 63 E HN 0.170 nan 8.360 nan 0.000 0.504 64 F N 3.944 124.077 119.950 0.305 0.000 2.640 64 F HA 0.157 4.677 4.527 -0.012 0.000 0.354 64 F C 0.335 176.240 175.800 0.175 0.000 1.213 64 F CA -1.862 56.308 58.000 0.284 0.000 1.314 64 F CB -0.365 38.719 39.000 0.141 0.000 1.679 64 F HN -0.196 nan 8.300 nan 0.000 0.622 65 V N 0.488 120.528 119.914 0.209 0.000 3.385 65 V HA 0.322 4.435 4.120 -0.012 0.000 0.301 65 V C 0.443 176.508 176.094 -0.049 0.000 1.082 65 V CA -0.931 61.400 62.300 0.052 0.000 1.085 65 V CB 0.543 32.429 31.823 0.106 0.000 1.152 65 V HN 0.435 nan 8.190 nan 0.000 0.465 66 E N 0.751 120.918 120.200 -0.055 0.000 2.398 66 E HA 0.535 4.878 4.350 -0.012 0.000 0.263 66 E C 0.295 176.877 176.600 -0.029 0.000 1.046 66 E CA 0.795 57.160 56.400 -0.058 0.000 0.908 66 E CB 0.820 30.495 29.700 -0.042 0.000 0.963 66 E HN 1.218 nan 8.360 nan 0.000 0.431 67 G N 1.246 110.030 108.800 -0.027 0.000 2.327 67 G HA2 0.244 4.197 3.960 -0.012 0.000 0.291 67 G HA3 0.244 4.197 3.960 -0.012 0.000 0.291 67 G C -1.790 173.014 174.900 -0.161 0.000 1.290 67 G CA -0.975 44.028 45.100 -0.162 0.000 0.857 67 G HN 0.247 nan 8.290 nan 0.000 0.520 68 I N 0.659 121.060 120.570 -0.282 0.000 2.354 68 I HA 0.551 4.713 4.170 -0.012 0.000 0.292 68 I C -0.788 175.159 176.117 -0.284 0.000 0.989 68 I CA -1.610 59.588 61.300 -0.170 0.000 1.188 68 I CB 0.584 38.534 38.000 -0.083 0.000 1.342 68 I HN 0.447 nan 8.210 nan 0.000 0.457 69 Y N 4.401 124.484 120.300 -0.363 0.000 2.429 69 Y HA 0.511 5.054 4.550 -0.012 0.000 0.342 69 Y C 0.327 176.021 175.900 -0.343 0.000 1.004 69 Y CA -0.736 57.106 58.100 -0.430 0.000 1.075 69 Y CB 2.188 40.064 38.460 -0.973 0.000 1.214 69 Y HN 0.411 nan 8.280 nan 0.000 0.455 70 K N 2.350 122.646 120.400 -0.174 0.000 2.292 70 K HA 0.701 5.014 4.320 -0.012 0.000 0.257 70 K C -1.893 174.693 176.600 -0.023 0.000 0.940 70 K CA -0.616 55.483 56.287 -0.314 0.000 0.811 70 K CB 1.297 33.140 32.500 -1.096 0.000 1.120 70 K HN 0.517 nan 8.250 nan 0.000 0.428 71 V N 4.137 124.079 119.914 0.046 0.000 2.370 71 V HA 0.281 4.393 4.120 -0.012 0.000 0.283 71 V C -0.566 175.533 176.094 0.009 0.000 1.023 71 V CA -0.631 61.712 62.300 0.072 0.000 0.857 71 V CB 1.387 33.274 31.823 0.107 0.000 0.985 71 V HN 0.818 nan 8.190 nan 0.000 0.443 72 E N 5.009 125.225 120.200 0.028 0.000 2.155 72 E HA 0.514 4.856 4.350 -0.012 0.000 0.264 72 E C -1.121 175.488 176.600 0.015 0.000 0.886 72 E CA -0.469 55.919 56.400 -0.020 0.000 0.752 72 E CB 2.210 31.853 29.700 -0.095 0.000 1.133 72 E HN 0.563 nan 8.360 nan 0.000 0.414 73 I N 2.438 123.008 120.570 -0.000 0.000 2.321 73 I HA 0.121 4.284 4.170 -0.012 0.000 0.291 73 I C -0.021 176.126 176.117 0.049 0.000 0.998 73 I CA -0.648 60.640 61.300 -0.020 0.000 1.227 73 I CB 1.167 39.106 38.000 -0.102 0.000 1.368 73 I HN 0.402 nan 8.210 nan 0.000 0.466 74 D N 3.964 124.404 120.400 0.067 0.000 2.343 74 D HA 0.121 4.753 4.640 -0.012 0.000 0.255 74 D C 0.997 177.278 176.300 -0.031 0.000 1.187 74 D CA 0.109 54.170 54.000 0.102 0.000 0.875 74 D CB 0.931 41.820 40.800 0.148 0.000 1.136 74 D HN 0.690 nan 8.370 nan 0.000 0.469 75 T N 0.219 114.760 114.554 -0.021 0.000 3.003 75 T HA 0.061 4.404 4.350 -0.012 0.000 0.261 75 T C 1.630 176.355 174.700 0.042 0.000 1.003 75 T CA -0.306 61.780 62.100 -0.024 0.000 0.917 75 T CB -0.020 68.909 68.868 0.101 0.000 1.084 75 T HN 0.338 nan 8.240 nan 0.000 0.522 76 K N 2.456 122.846 120.400 -0.016 0.000 2.034 76 K HA -0.165 4.147 4.320 -0.012 0.000 0.214 76 K C 2.067 178.699 176.600 0.053 0.000 1.051 76 K CA 2.201 58.479 56.287 -0.015 0.000 0.931 76 K CB -0.253 32.205 32.500 -0.070 0.000 0.715 76 K HN 0.501 nan 8.250 nan 0.000 0.446 77 S N -1.302 114.421 115.700 0.038 0.000 2.559 77 S HA 0.010 4.473 4.470 -0.012 0.000 0.226 77 S C 1.451 176.050 174.600 -0.002 0.000 1.000 77 S CA -0.547 57.672 58.200 0.032 0.000 0.948 77 S CB -0.209 62.996 63.200 0.008 0.000 0.870 77 S HN 0.429 nan 8.310 nan 0.000 0.497 78 Y N 2.139 122.340 120.300 -0.166 0.000 2.139 78 Y HA -0.094 4.450 4.550 -0.011 0.000 0.282 78 Y C 1.116 176.800 175.900 -0.361 0.000 1.179 78 Y CA 1.803 59.677 58.100 -0.378 0.000 1.161 78 Y CB -0.159 37.880 38.460 -0.702 0.000 0.970 78 Y HN 0.432 nan 8.280 nan 0.000 0.511 79 W N 0.515 121.797 121.300 -0.031 0.000 3.015 79 W HA 0.161 4.812 4.660 -0.014 0.000 0.429 79 W C 1.265 177.753 176.519 -0.051 0.000 0.976 79 W CA -0.497 56.797 57.345 -0.084 0.000 2.086 79 W CB 0.043 29.517 29.460 0.024 0.000 1.125 79 W HN 0.009 nan 8.180 nan 0.000 0.721 80 K N 1.090 121.538 120.400 0.080 0.000 2.074 80 K HA -0.173 4.139 4.320 -0.012 0.000 0.209 80 K C 2.030 178.654 176.600 0.040 0.000 1.048 80 K CA 1.482 57.802 56.287 0.055 0.000 0.926 80 K CB -0.558 31.950 32.500 0.013 0.000 0.713 80 K HN 0.129 nan 8.250 nan 0.000 0.444 81 A N 0.827 123.648 122.820 0.002 0.000 2.121 81 A HA -0.073 4.239 4.320 -0.012 0.000 0.218 81 A C 1.897 179.501 177.584 0.033 0.000 1.154 81 A CA 0.784 52.821 52.037 -0.001 0.000 0.679 81 A CB -0.164 18.811 19.000 -0.042 0.000 0.795 81 A HN 0.100 nan 8.150 nan 0.000 0.458 82 L N -1.564 119.707 121.223 0.080 0.000 2.509 82 L HA 0.147 4.480 4.340 -0.012 0.000 0.222 82 L C 1.717 178.632 176.870 0.075 0.000 1.123 82 L CA 1.657 56.554 54.840 0.095 0.000 0.856 82 L CB -1.041 41.116 42.059 0.163 0.000 0.985 82 L HN 0.657 nan 8.230 nan 0.000 0.456 83 G N 0.764 109.609 108.800 0.074 0.000 2.136 83 G HA2 -0.272 3.680 3.960 -0.012 0.000 0.242 83 G HA3 -0.272 3.680 3.960 -0.012 0.000 0.242 83 G C 0.211 175.157 174.900 0.076 0.000 0.989 83 G CA 0.252 45.389 45.100 0.061 0.000 0.682 83 G HN 0.330 nan 8.290 nan 0.000 0.522 84 I N 0.819 121.455 120.570 0.110 0.000 2.509 84 I HA 0.542 4.705 4.170 -0.012 0.000 0.293 84 I C 0.387 176.596 176.117 0.154 0.000 1.020 84 I CA -0.862 60.514 61.300 0.126 0.000 1.088 84 I CB 2.198 40.264 38.000 0.109 0.000 1.267 84 I HN 0.106 nan 8.210 nan 0.000 0.430 85 S N 7.644 123.433 115.700 0.148 0.000 2.475 85 S HA 0.520 4.983 4.470 -0.012 0.000 0.281 85 S C -2.206 172.442 174.600 0.080 0.000 1.198 85 S CA -1.303 56.970 58.200 0.121 0.000 1.063 85 S CB 0.691 63.953 63.200 0.104 0.000 0.972 85 S HN 0.360 nan 8.310 nan 0.000 0.486 86 P HA 0.181 nan 4.420 nan 0.000 0.279 86 P C 1.224 178.244 177.300 -0.466 0.000 1.282 86 P CA -0.594 62.329 63.100 -0.294 0.000 0.788 86 P CB 0.444 32.142 31.700 -0.003 0.000 1.139 87 M N -1.678 117.469 119.600 -0.756 0.000 2.279 87 M HA -0.022 4.450 4.480 -0.012 0.000 0.264 87 M C 0.253 176.548 176.300 -0.009 0.000 1.062 87 M CA 1.716 56.765 55.300 -0.418 0.000 1.099 87 M CB -0.648 31.771 32.600 -0.300 0.000 1.394 87 M HN 0.370 nan 8.290 nan 0.000 0.426 88 H N -0.085 118.920 119.070 -0.108 0.000 3.037 88 H HA 0.185 4.735 4.556 -0.010 0.000 0.336 88 H C -0.228 175.049 175.328 -0.084 0.000 1.323 88 H CA -0.359 55.652 56.048 -0.060 0.000 1.159 88 H CB 1.075 30.834 29.762 -0.005 0.000 1.882 88 H HN 0.248 nan 8.280 nan 0.000 0.535 89 E N 0.852 120.502 120.200 -0.918 0.000 2.347 89 E HA -0.028 4.314 4.350 -0.012 0.000 0.196 89 E C -0.507 175.663 176.600 -0.716 0.000 1.008 89 E CA 0.834 56.787 56.400 -0.744 0.000 0.852 89 E CB 0.271 29.500 29.700 -0.784 0.000 0.783 89 E HN 0.607 nan 8.360 nan 0.000 0.505 90 H N -0.564 118.264 119.070 -0.403 0.000 2.865 90 H HA 0.656 5.205 4.556 -0.012 0.000 0.372 90 H C -1.220 174.145 175.328 0.061 0.000 1.173 90 H CA -0.861 55.140 56.048 -0.079 0.000 1.147 90 H CB 1.881 31.644 29.762 0.002 0.000 1.805 90 H HN 0.156 nan 8.280 nan 0.000 0.553 91 A N 1.649 124.523 122.820 0.090 0.000 2.271 91 A HA 0.424 4.736 4.320 -0.012 0.000 0.317 91 A C -0.564 176.932 177.584 -0.147 0.000 1.245 91 A CA -0.771 51.167 52.037 -0.165 0.000 0.857 91 A CB 0.343 19.116 19.000 -0.378 0.000 1.175 91 A HN 0.729 nan 8.150 nan 0.000 0.512 92 E N 1.379 121.509 120.200 -0.116 0.000 2.256 92 E HA 0.603 4.945 4.350 -0.012 0.000 0.267 92 E C -1.040 175.551 176.600 -0.016 0.000 0.892 92 E CA -0.977 55.393 56.400 -0.050 0.000 0.775 92 E CB 2.289 31.981 29.700 -0.013 0.000 1.207 92 E HN 0.664 nan 8.360 nan 0.000 0.420 93 V N -0.555 119.370 119.914 0.018 0.000 2.760 93 V HA 0.610 4.723 4.120 -0.012 0.000 0.309 93 V C -1.178 174.995 176.094 0.132 0.000 1.077 93 V CA -0.616 61.750 62.300 0.111 0.000 0.910 93 V CB 1.857 33.760 31.823 0.133 0.000 1.008 93 V HN 0.487 nan 8.190 nan 0.000 0.424 94 V N 6.770 126.782 119.914 0.164 0.000 2.495 94 V HA 0.723 4.836 4.120 -0.012 0.000 0.298 94 V C -0.328 175.936 176.094 0.284 0.000 1.031 94 V CA -0.326 62.070 62.300 0.159 0.000 0.871 94 V CB 1.257 33.164 31.823 0.140 0.000 0.988 94 V HN 1.076 nan 8.190 nan 0.000 0.432 95 F N 1.131 121.165 119.950 0.140 0.000 2.588 95 F HA 0.801 5.323 4.527 -0.009 0.000 0.310 95 F C -0.238 175.652 175.800 0.152 0.000 1.082 95 F CA -0.737 57.346 58.000 0.140 0.000 0.929 95 F CB 1.667 40.747 39.000 0.134 0.000 1.254 95 F HN 0.289 nan 8.300 nan 0.000 0.455 96 T N 2.886 117.575 114.554 0.224 0.000 2.744 96 T HA 0.707 5.050 4.350 -0.012 0.000 0.291 96 T C -0.039 174.777 174.700 0.193 0.000 0.957 96 T CA -0.280 61.891 62.100 0.118 0.000 1.002 96 T CB 0.963 69.897 68.868 0.110 0.000 0.919 96 T HN 0.924 nan 8.240 nan 0.000 0.468 97 A N 3.319 126.175 122.820 0.060 0.000 2.311 97 A HA 0.665 4.978 4.320 -0.012 0.000 0.334 97 A C 0.779 178.366 177.584 0.005 0.000 1.139 97 A CA -0.849 51.177 52.037 -0.019 0.000 0.830 97 A CB 0.262 18.977 19.000 -0.474 0.000 1.234 97 A HN 0.823 nan 8.150 nan 0.000 0.483 98 N N 0.387 119.142 118.700 0.090 0.000 2.661 98 N HA -0.196 4.536 4.740 -0.012 0.000 0.249 98 N C 0.297 175.821 175.510 0.023 0.000 1.142 98 N CA 1.378 54.441 53.050 0.022 0.000 0.727 98 N CB -0.796 37.605 38.487 -0.143 0.000 1.099 98 N HN 0.879 nan 8.380 nan 0.000 0.558 99 D N -1.259 119.174 120.400 0.055 0.000 2.363 99 D HA 0.012 4.644 4.640 -0.012 0.000 0.220 99 D C 0.330 176.651 176.300 0.034 0.000 0.994 99 D CA 0.434 54.455 54.000 0.036 0.000 0.890 99 D CB -0.087 40.739 40.800 0.043 0.000 0.906 99 D HN 0.145 nan 8.370 nan 0.000 0.530 100 S N -0.398 115.328 115.700 0.043 0.000 2.741 100 S HA 0.582 5.045 4.470 -0.012 0.000 0.247 100 S C 0.601 175.217 174.600 0.026 0.000 1.050 100 S CA -0.217 58.001 58.200 0.031 0.000 1.025 100 S CB 1.110 64.329 63.200 0.031 0.000 0.897 100 S HN 0.738 nan 8.310 nan 0.000 0.508 101 G N 2.779 111.595 108.800 0.026 0.000 2.362 101 G HA2 -0.022 3.930 3.960 -0.012 0.000 0.517 101 G HA3 -0.022 3.930 3.960 -0.012 0.000 0.517 101 G C -3.441 171.478 174.900 0.032 0.000 1.256 101 G CA -1.110 44.004 45.100 0.022 0.000 1.027 101 G HN 0.088 nan 8.290 nan 0.000 0.491 102 P HA 0.540 nan 4.420 nan 0.000 0.282 102 P C -0.790 176.551 177.300 0.069 0.000 1.262 102 P CA 0.047 63.181 63.100 0.057 0.000 0.773 102 P CB 1.034 32.765 31.700 0.051 0.000 0.879 103 R N 2.818 123.394 120.500 0.125 0.000 2.594 103 R HA 0.355 4.687 4.340 -0.012 0.000 0.265 103 R C 0.019 176.423 176.300 0.173 0.000 1.070 103 R CA -0.741 55.396 56.100 0.061 0.000 0.909 103 R CB 2.136 32.401 30.300 -0.058 0.000 1.243 103 R HN 0.556 nan 8.270 nan 0.000 0.455 104 R N 2.041 122.564 120.500 0.039 0.000 2.349 104 R HA 0.407 4.739 4.340 -0.012 0.000 0.299 104 R C -0.587 175.672 176.300 -0.068 0.000 1.027 104 R CA -0.370 55.790 56.100 0.100 0.000 0.958 104 R CB 0.873 31.194 30.300 0.036 0.000 1.047 104 R HN 0.494 nan 8.270 nan 0.000 0.468 105 Y N 0.200 120.494 120.300 -0.010 0.000 2.341 105 Y HA 0.248 4.791 4.550 -0.013 0.000 0.338 105 Y C 0.238 176.026 175.900 -0.186 0.000 0.965 105 Y CA -0.653 57.367 58.100 -0.133 0.000 1.108 105 Y CB 2.525 40.841 38.460 -0.240 0.000 1.180 105 Y HN 0.410 nan 8.280 nan 0.000 0.458 106 T N 5.300 119.805 114.554 -0.081 0.000 2.770 106 T HA 0.451 4.793 4.350 -0.012 0.000 0.283 106 T C -0.534 174.091 174.700 -0.125 0.000 0.988 106 T CA -0.544 61.493 62.100 -0.105 0.000 0.957 106 T CB 0.409 69.223 68.868 -0.089 0.000 0.930 106 T HN 0.251 nan 8.240 nan 0.000 0.443 107 I N 3.407 123.891 120.570 -0.144 0.000 2.307 107 I HA 0.501 4.663 4.170 -0.012 0.000 0.289 107 I C 0.423 176.490 176.117 -0.083 0.000 1.021 107 I CA -1.103 60.120 61.300 -0.128 0.000 1.224 107 I CB 0.456 38.371 38.000 -0.141 0.000 1.376 107 I HN 0.649 nan 8.210 nan 0.000 0.470 108 A N 5.943 128.732 122.820 -0.051 0.000 2.271 108 A HA 0.844 5.156 4.320 -0.012 0.000 0.317 108 A C -0.083 177.502 177.584 0.001 0.000 1.245 108 A CA -0.502 51.518 52.037 -0.029 0.000 0.857 108 A CB 0.855 19.844 19.000 -0.018 0.000 1.175 108 A HN 0.787 nan 8.150 nan 0.000 0.512 109 A N 3.604 126.422 122.820 -0.004 0.000 2.319 109 A HA 0.697 5.010 4.320 -0.012 0.000 0.310 109 A C -0.349 177.264 177.584 0.049 0.000 1.152 109 A CA -0.411 51.639 52.037 0.022 0.000 0.783 109 A CB 0.407 19.383 19.000 -0.041 0.000 1.184 109 A HN 0.810 nan 8.150 nan 0.000 0.474 110 M N 3.860 123.523 119.600 0.105 0.000 2.061 110 M HA 0.380 4.853 4.480 -0.012 0.000 0.346 110 M C -1.045 175.370 176.300 0.192 0.000 1.112 110 M CA 0.204 55.579 55.300 0.125 0.000 1.021 110 M CB 0.724 33.388 32.600 0.107 0.000 1.530 110 M HN 0.497 nan 8.290 nan 0.000 0.437 111 L N 2.284 123.644 121.223 0.229 0.000 2.307 111 L HA 0.642 4.975 4.340 -0.012 0.000 0.284 111 L C -0.211 176.891 176.870 0.387 0.000 1.023 111 L CA -0.439 54.611 54.840 0.351 0.000 0.810 111 L CB 1.861 44.166 42.059 0.410 0.000 1.231 111 L HN 0.653 nan 8.230 nan 0.000 0.423 112 S N 2.311 118.079 115.700 0.113 0.000 2.634 112 S HA 0.460 4.922 4.470 -0.012 0.000 0.296 112 S C -2.023 172.179 174.600 -0.664 0.000 1.104 112 S CA -1.103 56.883 58.200 -0.357 0.000 0.920 112 S CB 2.288 65.389 63.200 -0.166 0.000 1.111 112 S HN 0.354 nan 8.310 nan 0.000 0.493 113 P HA -0.082 nan 4.420 nan 0.000 0.216 113 P C 0.043 177.067 177.300 -0.460 0.000 1.150 113 P CA 1.540 64.231 63.100 -0.681 0.000 0.843 113 P CB 0.025 31.469 31.700 -0.426 0.000 0.787 114 Y N -2.235 117.979 120.300 -0.145 0.000 2.696 114 Y HA 0.462 5.005 4.550 -0.012 0.000 0.260 114 Y C 0.517 176.397 175.900 -0.033 0.000 1.165 114 Y CA -0.180 57.892 58.100 -0.046 0.000 1.189 114 Y CB 0.764 39.190 38.460 -0.057 0.000 1.180 114 Y HN -0.189 nan 8.280 nan 0.000 0.538 115 S N 0.371 116.106 115.700 0.059 0.000 2.548 115 S HA 0.597 5.059 4.470 -0.012 0.000 0.278 115 S C -1.753 172.917 174.600 0.116 0.000 1.150 115 S CA -0.538 57.672 58.200 0.017 0.000 0.907 115 S CB 0.627 63.829 63.200 0.004 0.000 1.108 115 S HN 0.233 nan 8.310 nan 0.000 0.459 116 Y N 0.085 120.408 120.300 0.038 0.000 2.597 116 Y HA 0.839 5.379 4.550 -0.016 0.000 0.340 116 Y C -0.881 175.046 175.900 0.045 0.000 1.097 116 Y CA -1.035 57.096 58.100 0.052 0.000 1.037 116 Y CB 1.100 39.605 38.460 0.074 0.000 1.305 116 Y HN 0.378 nan 8.280 nan 0.000 0.463 117 S N 1.589 117.451 115.700 0.271 0.000 2.498 117 S HA 0.666 5.129 4.470 -0.012 0.000 0.317 117 S C -0.736 174.004 174.600 0.234 0.000 1.090 117 S CA -0.699 57.606 58.200 0.174 0.000 1.089 117 S CB 1.170 64.426 63.200 0.093 0.000 0.997 117 S HN 0.844 nan 8.310 nan 0.000 0.470 118 T N 0.167 114.856 114.554 0.226 0.000 2.863 118 T HA 0.791 5.133 4.350 -0.012 0.000 0.285 118 T C -0.508 174.252 174.700 0.100 0.000 1.009 118 T CA -0.720 61.482 62.100 0.170 0.000 0.989 118 T CB 1.638 70.635 68.868 0.214 0.000 1.004 118 T HN 0.363 nan 8.240 nan 0.000 0.455 119 T N 1.575 116.162 114.554 0.056 0.000 2.916 119 T HA 0.703 5.046 4.350 -0.012 0.000 0.298 119 T C -0.641 174.058 174.700 -0.002 0.000 1.031 119 T CA -0.748 61.370 62.100 0.030 0.000 0.993 119 T CB 1.557 70.435 68.868 0.018 0.000 1.045 119 T HN 1.041 nan 8.240 nan 0.000 0.454 120 A N 2.662 125.477 122.820 -0.008 0.000 2.253 120 A HA 0.668 4.981 4.320 -0.012 0.000 0.316 120 A C -0.236 177.305 177.584 -0.071 0.000 1.327 120 A CA -0.503 51.501 52.037 -0.054 0.000 0.917 120 A CB 0.232 19.221 19.000 -0.018 0.000 1.162 120 A HN 0.673 nan 8.150 nan 0.000 0.535 121 V N 4.256 124.110 119.914 -0.101 0.000 2.333 121 V HA 0.305 4.417 4.120 -0.012 0.000 0.274 121 V C -0.263 175.714 176.094 -0.195 0.000 1.028 121 V CA -0.254 61.980 62.300 -0.111 0.000 0.851 121 V CB 1.192 32.965 31.823 -0.083 0.000 1.000 121 V HN 0.590 nan 8.190 nan 0.000 0.456 122 V N 5.263 125.035 119.914 -0.237 0.000 2.378 122 V HA 0.605 4.718 4.120 -0.012 0.000 0.288 122 V C 0.290 176.227 176.094 -0.262 0.000 1.016 122 V CA -0.315 61.731 62.300 -0.423 0.000 0.840 122 V CB 1.942 33.449 31.823 -0.526 0.000 0.994 122 V HN 0.991 nan 8.190 nan 0.000 0.431 123 T N 0.877 115.291 114.554 -0.233 0.000 2.930 123 T HA 0.509 4.851 4.350 -0.012 0.000 0.290 123 T C 0.058 174.701 174.700 -0.094 0.000 1.052 123 T CA -0.786 61.238 62.100 -0.127 0.000 1.017 123 T CB 1.768 70.585 68.868 -0.084 0.000 1.137 123 T HN 0.501 nan 8.240 nan 0.000 0.511 124 N N 0.000 118.668 118.700 -0.053 0.000 1.763 124 N HA 0.000 4.733 4.740 -0.012 0.000 0.220 124 N CA 0.000 53.036 53.050 -0.022 0.000 0.885 124 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667