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 3l5s_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFALEH 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 0.000 177.326 177.300 0.044 0.000 1.155 1 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 1 P CB 0.000 31.686 31.700 -0.023 0.000 0.726 2 M N 0.749 120.419 119.600 0.117 0.000 2.326 2 M HA 0.782 5.259 4.480 -0.005 0.000 0.292 2 M C -2.000 174.464 176.300 0.273 0.000 1.081 2 M CA -0.598 54.794 55.300 0.154 0.000 0.919 2 M CB 2.598 35.249 32.600 0.084 0.000 1.634 2 M HN 0.254 nan 8.290 nan 0.000 0.451 3 F N 5.046 125.036 119.950 0.066 0.000 2.493 3 F HA 0.772 5.301 4.527 0.003 0.000 0.329 3 F C -1.994 173.846 175.800 0.066 0.000 1.126 3 F CA -1.095 56.936 58.000 0.051 0.000 0.937 3 F CB 1.308 40.300 39.000 -0.013 0.000 1.146 3 F HN 0.608 nan 8.300 nan 0.000 0.442 4 I N 6.374 126.582 120.570 -0.604 0.000 2.433 4 I HA 0.501 4.668 4.170 -0.005 0.000 0.292 4 I C -0.986 174.657 176.117 -0.788 0.000 1.001 4 I CA -0.848 60.140 61.300 -0.519 0.000 1.119 4 I CB 1.958 39.816 38.000 -0.237 0.000 1.289 4 I HN 0.294 nan 8.210 nan 0.000 0.438 5 V N 5.814 125.391 119.914 -0.561 0.000 2.409 5 V HA 0.469 4.586 4.120 -0.005 0.000 0.291 5 V C -0.399 175.574 176.094 -0.203 0.000 1.020 5 V CA -0.759 61.340 62.300 -0.334 0.000 0.848 5 V CB 1.410 33.170 31.823 -0.106 0.000 0.990 5 V HN 0.665 nan 8.190 nan 0.000 0.430 6 N N 2.627 121.243 118.700 -0.140 0.000 2.408 6 N HA 0.569 5.306 4.740 -0.005 0.000 0.280 6 N C -0.573 174.921 175.510 -0.026 0.000 1.002 6 N CA -0.195 52.802 53.050 -0.089 0.000 0.907 6 N CB 2.467 40.908 38.487 -0.075 0.000 1.161 6 N HN 0.681 nan 8.380 nan 0.000 0.488 7 T N 0.072 114.617 114.554 -0.015 0.000 2.894 7 T HA 0.183 4.530 4.350 -0.005 0.000 0.309 7 T C 0.303 175.002 174.700 -0.001 0.000 1.208 7 T CA -0.718 61.383 62.100 0.002 0.000 1.016 7 T CB 0.806 69.676 68.868 0.004 0.000 1.192 7 T HN 0.569 nan 8.240 nan 0.000 0.491 8 N N 2.164 120.866 118.700 0.003 0.000 2.398 8 N HA 0.053 4.790 4.740 -0.005 0.000 0.188 8 N C 0.412 175.917 175.510 -0.009 0.000 1.122 8 N CA -0.009 53.042 53.050 0.001 0.000 0.866 8 N CB -0.346 38.145 38.487 0.008 0.000 0.970 8 N HN 0.320 nan 8.380 nan 0.000 0.462 9 V N 3.263 123.166 119.914 -0.018 0.000 2.673 9 V HA 0.111 4.228 4.120 -0.005 0.000 0.303 9 V C -1.781 174.297 176.094 -0.026 0.000 1.046 9 V CA -1.003 61.278 62.300 -0.031 0.000 1.126 9 V CB 0.588 32.379 31.823 -0.052 0.000 0.934 9 V HN 0.227 nan 8.190 nan 0.000 0.487 10 P HA 0.128 nan 4.420 nan 0.000 0.272 10 P C 0.530 177.818 177.300 -0.020 0.000 1.223 10 P CA -0.384 62.705 63.100 -0.018 0.000 0.784 10 P CB 0.808 32.499 31.700 -0.016 0.000 0.923 11 R N 2.338 122.834 120.500 -0.007 0.000 2.105 11 R HA -0.169 4.168 4.340 -0.005 0.000 0.239 11 R C 1.961 178.255 176.300 -0.009 0.000 1.135 11 R CA 1.896 57.995 56.100 -0.001 0.000 0.967 11 R CB -0.851 29.456 30.300 0.013 0.000 0.861 11 R HN 0.549 nan 8.270 nan 0.000 0.442 12 A N -0.346 122.467 122.820 -0.011 0.000 2.125 12 A HA -0.065 4.252 4.320 -0.005 0.000 0.219 12 A C 1.898 179.466 177.584 -0.028 0.000 1.156 12 A CA 1.587 53.617 52.037 -0.013 0.000 0.671 12 A CB -0.105 18.889 19.000 -0.010 0.000 0.794 12 A HN 0.374 nan 8.150 nan 0.000 0.459 13 S N -0.772 114.902 115.700 -0.043 0.000 2.548 13 S HA 0.143 4.610 4.470 -0.005 0.000 0.215 13 S C 0.444 174.976 174.600 -0.114 0.000 0.976 13 S CA -0.153 58.006 58.200 -0.068 0.000 0.908 13 S CB 0.062 63.221 63.200 -0.069 0.000 0.781 13 S HN 0.229 nan 8.310 nan 0.000 0.519 14 V N 5.591 125.440 119.914 -0.108 0.000 2.439 14 V HA 0.182 4.299 4.120 -0.005 0.000 0.271 14 V C -1.886 174.150 176.094 -0.096 0.000 1.040 14 V CA -1.679 60.520 62.300 -0.167 0.000 1.002 14 V CB 0.067 31.849 31.823 -0.069 0.000 1.000 14 V HN 0.234 nan 8.190 nan 0.000 0.477 15 P HA 0.205 nan 4.420 nan 0.000 0.275 15 P C -0.560 176.776 177.300 0.059 0.000 1.228 15 P CA -0.597 62.486 63.100 -0.028 0.000 0.786 15 P CB 0.696 32.373 31.700 -0.040 0.000 0.927 16 D N 1.012 121.444 120.400 0.054 0.000 2.533 16 D HA 0.231 4.868 4.640 -0.005 0.000 0.236 16 D C 1.619 177.979 176.300 0.099 0.000 1.137 16 D CA 1.917 55.961 54.000 0.072 0.000 0.867 16 D CB -0.102 40.726 40.800 0.048 0.000 1.170 16 D HN 0.724 nan 8.370 nan 0.000 0.474 17 G N 1.859 110.729 108.800 0.117 0.000 2.195 17 G HA2 -0.340 3.617 3.960 -0.005 0.000 0.224 17 G HA3 -0.340 3.617 3.960 -0.005 0.000 0.224 17 G C 0.855 175.855 174.900 0.167 0.000 0.990 17 G CA 0.119 45.288 45.100 0.115 0.000 0.639 17 G HN 0.459 nan 8.290 nan 0.000 0.514 18 F N 1.325 121.297 119.950 0.036 0.000 2.113 18 F HA 0.227 4.752 4.527 -0.004 0.000 0.297 18 F C 2.517 178.353 175.800 0.060 0.000 1.103 18 F CA 1.997 60.024 58.000 0.046 0.000 1.248 18 F CB -0.437 38.592 39.000 0.049 0.000 0.999 18 F HN 0.187 nan 8.300 nan 0.000 0.475 19 L N -0.846 120.381 121.223 0.007 0.000 2.083 19 L HA -0.228 4.109 4.340 -0.005 0.000 0.209 19 L C 2.442 179.270 176.870 -0.069 0.000 1.083 19 L CA 1.446 56.239 54.840 -0.079 0.000 0.752 19 L CB -0.814 41.262 42.059 0.028 0.000 0.899 19 L HN 0.073 nan 8.230 nan 0.000 0.433 20 S N -0.783 114.907 115.700 -0.017 0.000 2.387 20 S HA -0.191 4.276 4.470 -0.005 0.000 0.226 20 S C 1.840 176.420 174.600 -0.033 0.000 1.026 20 S CA 1.046 59.239 58.200 -0.011 0.000 0.972 20 S CB -0.058 63.151 63.200 0.015 0.000 0.814 20 S HN 0.417 nan 8.310 nan 0.000 0.477 21 E N 1.250 121.428 120.200 -0.038 0.000 2.077 21 E HA -0.108 4.239 4.350 -0.005 0.000 0.193 21 E C 1.926 178.462 176.600 -0.106 0.000 0.989 21 E CA 0.841 57.216 56.400 -0.042 0.000 0.800 21 E CB -0.158 29.550 29.700 0.013 0.000 0.746 21 E HN 0.403 nan 8.360 nan 0.000 0.452 22 L N 0.361 121.459 121.223 -0.208 0.000 2.012 22 L HA -0.197 4.140 4.340 -0.005 0.000 0.210 22 L C 2.683 179.473 176.870 -0.133 0.000 1.073 22 L CA 1.654 56.359 54.840 -0.223 0.000 0.748 22 L CB -0.648 41.241 42.059 -0.283 0.000 0.891 22 L HN 0.227 nan 8.230 nan 0.000 0.431 23 T N -0.889 113.614 114.554 -0.086 0.000 2.684 23 T HA -0.258 4.089 4.350 -0.005 0.000 0.267 23 T C 1.909 176.579 174.700 -0.050 0.000 1.036 23 T CA 1.529 63.602 62.100 -0.046 0.000 1.148 23 T CB -0.192 68.664 68.868 -0.021 0.000 0.863 23 T HN 0.395 nan 8.240 nan 0.000 0.436 24 Q N 0.117 119.889 119.800 -0.047 0.000 2.083 24 Q HA -0.037 4.300 4.340 -0.005 0.000 0.198 24 Q C 2.690 178.664 176.000 -0.043 0.000 0.969 24 Q CA 0.792 56.573 55.803 -0.037 0.000 0.838 24 Q CB -0.045 28.678 28.738 -0.024 0.000 0.900 24 Q HN 0.357 nan 8.270 nan 0.000 0.436 25 Q N 0.412 120.177 119.800 -0.058 0.000 2.167 25 Q HA -0.046 4.291 4.340 -0.005 0.000 0.202 25 Q C 2.090 178.045 176.000 -0.075 0.000 0.970 25 Q CA 1.006 56.775 55.803 -0.057 0.000 0.855 25 Q CB -0.021 28.678 28.738 -0.064 0.000 0.911 25 Q HN 0.415 nan 8.270 nan 0.000 0.438 26 L N -0.159 120.995 121.223 -0.115 0.000 2.156 26 L HA -0.070 4.267 4.340 -0.005 0.000 0.208 26 L C 2.361 179.177 176.870 -0.089 0.000 1.095 26 L CA 0.785 55.538 54.840 -0.145 0.000 0.770 26 L CB -0.554 41.391 42.059 -0.190 0.000 0.914 26 L HN 0.086 nan 8.230 nan 0.000 0.439 27 A N -0.515 122.269 122.820 -0.060 0.000 1.883 27 A HA -0.242 4.075 4.320 -0.005 0.000 0.217 27 A C 2.273 179.842 177.584 -0.025 0.000 1.186 27 A CA 1.435 53.448 52.037 -0.039 0.000 0.624 27 A CB -0.424 18.555 19.000 -0.035 0.000 0.822 27 A HN 0.358 nan 8.150 nan 0.000 0.444 28 Q N -0.707 119.081 119.800 -0.020 0.000 2.050 28 Q HA -0.129 4.208 4.340 -0.005 0.000 0.202 28 Q C 2.450 178.462 176.000 0.019 0.000 0.980 28 Q CA 1.747 57.547 55.803 -0.005 0.000 0.840 28 Q CB -0.665 28.069 28.738 -0.006 0.000 0.898 28 Q HN 0.659 nan 8.270 nan 0.000 0.424 29 A N 0.551 123.392 122.820 0.034 0.000 1.969 29 A HA -0.116 4.201 4.320 -0.005 0.000 0.218 29 A C 2.158 179.863 177.584 0.200 0.000 1.169 29 A CA 2.008 54.120 52.037 0.126 0.000 0.635 29 A CB -0.499 18.607 19.000 0.177 0.000 0.810 29 A HN 0.518 nan 8.150 nan 0.000 0.445 30 T N -5.089 109.518 114.554 0.089 0.000 3.044 30 T HA 0.394 4.741 4.350 -0.005 0.000 0.250 30 T C 1.460 176.190 174.700 0.050 0.000 1.081 30 T CA 1.112 63.265 62.100 0.088 0.000 1.040 30 T CB 0.122 68.970 68.868 -0.032 0.000 0.962 30 T HN 1.644 nan 8.240 nan 0.000 0.506 31 G N 1.784 110.600 108.800 0.026 0.000 2.168 31 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.263 31 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.263 31 G C -0.023 174.873 174.900 -0.006 0.000 0.977 31 G CA 0.298 45.404 45.100 0.008 0.000 0.659 31 G HN 0.657 nan 8.290 nan 0.000 0.533 32 K N 1.026 121.419 120.400 -0.011 0.000 2.098 32 K HA 0.466 4.783 4.320 -0.005 0.000 0.258 32 K C -2.365 174.217 176.600 -0.031 0.000 0.973 32 K CA -1.825 54.452 56.287 -0.017 0.000 0.898 32 K CB 1.727 34.218 32.500 -0.015 0.000 1.057 32 K HN 0.057 nan 8.250 nan 0.000 0.447 33 P HA 0.063 nan 4.420 nan 0.000 0.268 33 P C -2.298 174.950 177.300 -0.086 0.000 1.205 33 P CA -1.214 61.822 63.100 -0.106 0.000 0.771 33 P CB 0.193 31.761 31.700 -0.219 0.000 0.858 34 P HA -0.157 nan 4.420 nan 0.000 0.218 34 P C 1.436 178.714 177.300 -0.036 0.000 1.148 34 P CA 1.527 64.600 63.100 -0.043 0.000 0.822 34 P CB -0.052 31.625 31.700 -0.039 0.000 0.784 35 Q N -2.218 117.524 119.800 -0.097 0.000 2.291 35 Q HA -0.148 4.189 4.340 -0.005 0.000 0.206 35 Q C 1.132 177.152 176.000 0.032 0.000 0.976 35 Q CA 1.180 56.931 55.803 -0.086 0.000 0.875 35 Q CB -0.591 28.021 28.738 -0.210 0.000 0.927 35 Q HN 0.366 nan 8.270 nan 0.000 0.450 36 Y N -0.811 119.445 120.300 -0.072 0.000 2.458 36 Y HA 0.187 4.734 4.550 -0.005 0.000 0.256 36 Y C 0.151 175.996 175.900 -0.090 0.000 1.159 36 Y CA -1.023 57.002 58.100 -0.124 0.000 1.261 36 Y CB 0.599 38.931 38.460 -0.214 0.000 1.119 36 Y HN -0.013 nan 8.280 nan 0.000 0.524 37 I N 1.110 121.735 120.570 0.091 0.000 2.352 37 I HA 0.343 4.510 4.170 -0.005 0.000 0.290 37 I C 0.429 176.582 176.117 0.060 0.000 1.036 37 I CA -0.567 60.762 61.300 0.049 0.000 1.336 37 I CB 0.429 38.439 38.000 0.017 0.000 1.407 37 I HN -0.050 nan 8.210 nan 0.000 0.497 38 A N 7.303 130.163 122.820 0.066 0.000 2.330 38 A HA 0.793 5.110 4.320 -0.005 0.000 0.327 38 A C -0.420 177.225 177.584 0.101 0.000 1.155 38 A CA -0.495 51.587 52.037 0.074 0.000 0.803 38 A CB 1.647 20.687 19.000 0.067 0.000 1.208 38 A HN 0.582 nan 8.150 nan 0.000 0.477 39 V N 0.082 120.055 119.914 0.099 0.000 2.876 39 V HA 0.771 4.888 4.120 -0.005 0.000 0.312 39 V C -0.659 175.525 176.094 0.150 0.000 1.085 39 V CA -0.547 61.834 62.300 0.135 0.000 0.945 39 V CB 1.583 33.470 31.823 0.106 0.000 1.017 39 V HN 1.078 nan 8.190 nan 0.000 0.428 40 H N 1.776 120.843 119.070 -0.005 0.000 3.017 40 H HA 0.750 5.302 4.556 -0.006 0.000 0.340 40 H C -2.134 173.173 175.328 -0.035 0.000 1.014 40 H CA -0.595 55.441 56.048 -0.019 0.000 1.341 40 H CB 2.266 32.007 29.762 -0.034 0.000 1.739 40 H HN 0.717 nan 8.280 nan 0.000 0.506 41 V N 6.215 126.219 119.914 0.150 0.000 2.448 41 V HA 0.254 4.371 4.120 -0.005 0.000 0.295 41 V C -0.410 175.694 176.094 0.018 0.000 1.025 41 V CA -0.717 61.615 62.300 0.054 0.000 0.859 41 V CB 1.651 33.599 31.823 0.207 0.000 0.988 41 V HN 0.532 nan 8.190 nan 0.000 0.431 42 V N 7.526 127.388 119.914 -0.087 0.000 2.305 42 V HA 0.379 4.496 4.120 -0.005 0.000 0.275 42 V C -2.133 173.948 176.094 -0.022 0.000 1.020 42 V CA -1.387 60.875 62.300 -0.063 0.000 0.811 42 V CB 1.421 33.149 31.823 -0.160 0.000 1.031 42 V HN 0.704 nan 8.190 nan 0.000 0.439 43 P HA 0.351 nan 4.420 nan 0.000 0.282 43 P C -0.195 177.107 177.300 0.003 0.000 1.287 43 P CA -0.020 63.084 63.100 0.006 0.000 0.792 43 P CB 0.753 32.460 31.700 0.012 0.000 1.163 44 D N -2.822 117.578 120.400 0.000 0.000 2.945 44 D HA -0.111 4.526 4.640 -0.005 0.000 0.225 44 D C -0.118 176.184 176.300 0.003 0.000 1.158 44 D CA 1.021 55.022 54.000 0.002 0.000 0.805 44 D CB -0.849 39.954 40.800 0.006 0.000 1.098 44 D HN 0.395 nan 8.370 nan 0.000 0.426 45 Q N 0.042 119.843 119.800 0.002 0.000 2.299 45 Q HA 0.379 4.716 4.340 -0.005 0.000 0.246 45 Q C 0.378 176.383 176.000 0.008 0.000 0.935 45 Q CA -0.615 55.191 55.803 0.004 0.000 0.887 45 Q CB 1.251 29.989 28.738 0.000 0.000 1.223 45 Q HN 0.249 nan 8.270 nan 0.000 0.439 46 L N 4.706 125.934 121.223 0.009 0.000 2.334 46 L HA 0.294 4.631 4.340 -0.005 0.000 0.286 46 L C -0.591 176.289 176.870 0.016 0.000 1.108 46 L CA 0.524 55.371 54.840 0.011 0.000 0.875 46 L CB -0.490 41.574 42.059 0.009 0.000 1.246 46 L HN 0.596 nan 8.230 nan 0.000 0.439 47 M N 3.498 123.111 119.600 0.022 0.000 2.622 47 M HA 0.961 5.438 4.480 -0.005 0.000 0.276 47 M C -1.311 175.015 176.300 0.043 0.000 1.265 47 M CA -0.795 54.525 55.300 0.032 0.000 0.850 47 M CB 1.993 34.619 32.600 0.043 0.000 1.720 47 M HN 0.342 nan 8.290 nan 0.000 0.465 48 A N 1.155 124.005 122.820 0.050 0.000 2.498 48 A HA 0.914 5.231 4.320 -0.005 0.000 0.298 48 A C -2.219 175.427 177.584 0.103 0.000 1.075 48 A CA -0.530 51.547 52.037 0.067 0.000 0.714 48 A CB 1.870 20.892 19.000 0.037 0.000 1.299 48 A HN 0.803 nan 8.150 nan 0.000 0.407 49 F N 1.189 121.122 119.950 -0.029 0.000 2.507 49 F HA 0.550 5.074 4.527 -0.005 0.000 0.328 49 F C 1.029 176.804 175.800 -0.042 0.000 1.136 49 F CA 0.375 58.344 58.000 -0.052 0.000 0.930 49 F CB 1.930 40.867 39.000 -0.104 0.000 1.166 49 F HN 1.451 nan 8.300 nan 0.000 0.436 50 G N 3.166 111.979 108.800 0.022 0.000 2.203 50 G HA2 -0.001 3.956 3.960 -0.005 0.000 0.263 50 G HA3 -0.001 3.956 3.960 -0.005 0.000 0.263 50 G C 1.118 176.051 174.900 0.055 0.000 1.012 50 G CA 0.725 45.870 45.100 0.074 0.000 0.749 50 G HN 2.211 nan 8.290 nan 0.000 0.512 51 G N -1.981 106.838 108.800 0.033 0.000 2.179 51 G HA2 0.038 3.995 3.960 -0.005 0.000 0.260 51 G HA3 0.038 3.995 3.960 -0.005 0.000 0.260 51 G C 0.516 175.439 174.900 0.038 0.000 0.977 51 G CA 1.433 46.549 45.100 0.027 0.000 0.641 51 G HN 2.234 nan 8.290 nan 0.000 0.533 52 S N -0.239 115.498 115.700 0.061 0.000 2.509 52 S HA 0.670 5.137 4.470 -0.005 0.000 0.297 52 S C 1.233 175.864 174.600 0.052 0.000 1.118 52 S CA 0.734 58.964 58.200 0.050 0.000 1.074 52 S CB 1.608 64.838 63.200 0.049 0.000 1.038 52 S HN 1.337 nan 8.310 nan 0.000 0.498 53 S N 2.509 118.228 115.700 0.032 0.000 2.597 53 S HA 0.275 4.742 4.470 -0.005 0.000 0.224 53 S C 0.168 174.776 174.600 0.015 0.000 0.955 53 S CA -0.527 57.689 58.200 0.027 0.000 0.933 53 S CB -0.424 62.787 63.200 0.018 0.000 0.788 53 S HN 0.803 nan 8.310 nan 0.000 0.488 54 E N 2.555 122.760 120.200 0.009 0.000 2.442 54 E HA 0.145 4.492 4.350 -0.005 0.000 0.260 54 E C -2.520 174.069 176.600 -0.018 0.000 1.148 54 E CA -1.658 54.736 56.400 -0.010 0.000 0.976 54 E CB -0.149 29.539 29.700 -0.021 0.000 0.967 54 E HN 0.222 nan 8.360 nan 0.000 0.454 55 P HA -0.096 nan 4.420 nan 0.000 0.262 55 P C -0.773 176.489 177.300 -0.063 0.000 1.182 55 P CA 0.269 63.344 63.100 -0.040 0.000 0.761 55 P CB 0.191 31.862 31.700 -0.048 0.000 0.795 56 C N 1.251 120.527 119.300 -0.041 0.000 3.332 56 C HA 0.955 5.412 4.460 -0.005 0.000 0.329 56 C C -1.045 173.941 174.990 -0.008 0.000 1.434 56 C CA -1.068 57.913 59.018 -0.062 0.000 1.314 56 C CB 1.251 28.995 27.740 0.007 0.000 1.664 56 C HN 0.649 nan 8.230 nan 0.000 0.457 57 A N 0.751 123.576 122.820 0.008 0.000 2.520 57 A HA 0.844 5.160 4.320 -0.005 0.000 0.298 57 A C -1.551 176.095 177.584 0.104 0.000 1.051 57 A CA -0.480 51.586 52.037 0.048 0.000 0.690 57 A CB 1.066 20.093 19.000 0.046 0.000 1.281 57 A HN 1.067 nan 8.150 nan 0.000 0.402 58 L N 1.403 122.680 121.223 0.089 0.000 2.325 58 L HA 0.573 4.910 4.340 -0.005 0.000 0.281 58 L C -0.814 176.068 176.870 0.022 0.000 1.004 58 L CA -0.505 54.404 54.840 0.114 0.000 0.823 58 L CB 1.581 43.708 42.059 0.113 0.000 1.236 58 L HN 0.783 nan 8.230 nan 0.000 0.415 59 C N 0.891 120.203 119.300 0.019 0.000 2.848 59 C HA 0.813 5.271 4.460 -0.005 0.000 0.317 59 C C 0.041 174.981 174.990 -0.083 0.000 1.260 59 C CA -0.662 58.294 59.018 -0.105 0.000 1.656 59 C CB 2.157 29.878 27.740 -0.032 0.000 2.174 59 C HN 0.794 nan 8.230 nan 0.000 0.479 60 S N 0.744 116.362 115.700 -0.136 0.000 2.547 60 S HA 0.742 5.209 4.470 -0.005 0.000 0.281 60 S C -1.411 173.232 174.600 0.071 0.000 1.118 60 S CA -0.401 57.793 58.200 -0.010 0.000 0.947 60 S CB 1.613 64.896 63.200 0.140 0.000 1.053 60 S HN 0.611 nan 8.310 nan 0.000 0.482 61 L N 3.507 124.761 121.223 0.053 0.000 2.376 61 L HA 0.608 4.945 4.340 -0.005 0.000 0.275 61 L C -1.606 175.334 176.870 0.116 0.000 0.987 61 L CA -0.165 54.801 54.840 0.209 0.000 0.828 61 L CB 0.900 43.089 42.059 0.218 0.000 1.249 61 L HN 0.726 nan 8.230 nan 0.000 0.409 62 H N 2.572 121.765 119.070 0.205 0.000 2.459 62 H HA 0.787 5.340 4.556 -0.006 0.000 0.332 62 H C -0.688 174.695 175.328 0.091 0.000 1.094 62 H CA -0.342 55.811 56.048 0.175 0.000 1.224 62 H CB 1.840 31.649 29.762 0.078 0.000 1.449 62 H HN 0.570 nan 8.280 nan 0.000 0.484 63 S N 2.455 118.265 115.700 0.183 0.000 2.536 63 S HA 0.425 4.892 4.470 -0.005 0.000 0.271 63 S C -0.839 173.792 174.600 0.051 0.000 1.134 63 S CA -0.812 57.431 58.200 0.072 0.000 0.897 63 S CB 0.713 63.941 63.200 0.047 0.000 1.094 63 S HN 0.568 nan 8.310 nan 0.000 0.473 64 I N 4.607 125.158 120.570 -0.032 0.000 2.311 64 I HA 0.455 4.622 4.170 -0.005 0.000 0.297 64 I C 1.158 177.263 176.117 -0.019 0.000 1.131 64 I CA 0.615 61.892 61.300 -0.039 0.000 1.289 64 I CB -0.449 37.467 38.000 -0.140 0.000 1.446 64 I HN 1.015 nan 8.210 nan 0.000 0.524 65 G N 5.671 114.484 108.800 0.021 0.000 2.741 65 G HA2 -0.241 3.716 3.960 -0.005 0.000 0.222 65 G HA3 -0.241 3.716 3.960 -0.005 0.000 0.222 65 G C 0.295 175.224 174.900 0.048 0.000 1.364 65 G CA -0.623 44.493 45.100 0.026 0.000 0.866 65 G HN 0.605 nan 8.290 nan 0.000 0.555 66 K N -2.085 118.344 120.400 0.049 0.000 3.088 66 K HA -0.178 4.139 4.320 -0.005 0.000 0.273 66 K C 0.475 177.165 176.600 0.150 0.000 1.111 66 K CA 1.717 58.058 56.287 0.089 0.000 0.803 66 K CB -1.575 30.995 32.500 0.117 0.000 1.226 66 K HN 0.841 nan 8.250 nan 0.000 0.485 67 I N 0.196 120.819 120.570 0.089 0.000 2.433 67 I HA 0.684 4.851 4.170 -0.005 0.000 0.292 67 I C 0.972 177.078 176.117 -0.019 0.000 1.001 67 I CA -0.081 61.263 61.300 0.074 0.000 1.119 67 I CB 1.741 39.799 38.000 0.096 0.000 1.289 67 I HN 0.279 nan 8.210 nan 0.000 0.438 68 G N 2.969 111.710 108.800 -0.099 0.000 2.322 68 G HA2 0.387 4.344 3.960 -0.005 0.000 0.295 68 G HA3 0.387 4.344 3.960 -0.005 0.000 0.295 68 G C 0.377 175.178 174.900 -0.164 0.000 1.369 68 G CA -0.137 44.898 45.100 -0.108 0.000 0.821 68 G HN 0.732 nan 8.290 nan 0.000 0.536 69 G N 0.228 108.954 108.800 -0.122 0.000 2.628 69 G HA2 0.105 4.062 3.960 -0.005 0.000 0.217 69 G HA3 0.105 4.062 3.960 -0.005 0.000 0.217 69 G C 2.072 176.874 174.900 -0.163 0.000 1.240 69 G CA 3.052 48.079 45.100 -0.123 0.000 0.792 69 G HN 1.758 nan 8.290 nan 0.000 0.593 70 A N -0.213 122.513 122.820 -0.156 0.000 1.930 70 A HA -0.001 4.316 4.320 -0.005 0.000 0.217 70 A C 2.378 179.799 177.584 -0.271 0.000 1.175 70 A CA 1.909 53.843 52.037 -0.171 0.000 0.627 70 A CB -0.384 18.537 19.000 -0.132 0.000 0.815 70 A HN 0.517 nan 8.150 nan 0.000 0.443 71 Q N -0.269 119.326 119.800 -0.341 0.000 2.084 71 Q HA -0.167 4.170 4.340 -0.005 0.000 0.202 71 Q C 1.696 177.144 176.000 -0.920 0.000 0.978 71 Q CA 1.492 56.932 55.803 -0.606 0.000 0.844 71 Q CB -0.222 28.213 28.738 -0.505 0.000 0.898 71 Q HN 0.613 nan 8.270 nan 0.000 0.426 72 N N 0.466 118.779 118.700 -0.645 0.000 2.244 72 N HA -0.082 4.655 4.740 -0.005 0.000 0.183 72 N C 1.472 176.720 175.510 -0.436 0.000 1.016 72 N CA 0.929 53.532 53.050 -0.745 0.000 0.866 72 N CB -0.092 37.936 38.487 -0.766 0.000 0.980 72 N HN 0.181 nan 8.380 nan 0.000 0.430 73 R N -0.033 120.296 120.500 -0.284 0.000 2.092 73 R HA 0.021 4.358 4.340 -0.005 0.000 0.231 73 R C 2.190 178.416 176.300 -0.124 0.000 1.119 73 R CA 0.967 56.984 56.100 -0.137 0.000 0.970 73 R CB -0.304 29.933 30.300 -0.106 0.000 0.864 73 R HN 0.139 nan 8.270 nan 0.000 0.440 74 S N -0.046 115.515 115.700 -0.231 0.000 2.355 74 S HA -0.142 4.325 4.470 -0.005 0.000 0.222 74 S C 1.719 176.278 174.600 -0.068 0.000 1.031 74 S CA 1.042 59.131 58.200 -0.185 0.000 0.993 74 S CB -0.176 62.855 63.200 -0.282 0.000 0.859 74 S HN 0.275 nan 8.310 nan 0.000 0.453 75 Y N 2.038 122.298 120.300 -0.067 0.000 2.207 75 Y HA -0.021 4.521 4.550 -0.013 0.000 0.287 75 Y C 3.050 178.995 175.900 0.075 0.000 1.156 75 Y CA 0.850 58.947 58.100 -0.006 0.000 1.182 75 Y CB -1.261 37.218 38.460 0.033 0.000 0.979 75 Y HN 0.235 nan 8.280 nan 0.000 0.521 76 S N -0.371 115.486 115.700 0.262 0.000 2.368 76 S HA -0.183 4.284 4.470 -0.005 0.000 0.224 76 S C 2.082 176.762 174.600 0.135 0.000 1.029 76 S CA 1.337 59.685 58.200 0.246 0.000 0.988 76 S CB -0.185 63.152 63.200 0.228 0.000 0.838 76 S HN 0.426 nan 8.310 nan 0.000 0.462 77 K N 0.796 121.245 120.400 0.082 0.000 2.026 77 K HA -0.090 4.227 4.320 -0.005 0.000 0.208 77 K C 2.177 178.808 176.600 0.052 0.000 1.048 77 K CA 1.120 57.437 56.287 0.050 0.000 0.929 77 K CB -0.281 32.231 32.500 0.020 0.000 0.713 77 K HN 0.236 nan 8.250 nan 0.000 0.439 78 L N 1.416 122.674 121.223 0.059 0.000 1.994 78 L HA -0.149 4.188 4.340 -0.005 0.000 0.208 78 L C 1.916 178.805 176.870 0.032 0.000 1.071 78 L CA 1.676 56.542 54.840 0.043 0.000 0.745 78 L CB -0.406 41.684 42.059 0.052 0.000 0.892 78 L HN 0.220 nan 8.230 nan 0.000 0.431 79 L N -1.648 119.597 121.223 0.036 0.000 2.131 79 L HA -0.183 4.154 4.340 -0.005 0.000 0.206 79 L C 2.587 179.511 176.870 0.090 0.000 1.087 79 L CA 0.960 55.807 54.840 0.013 0.000 0.767 79 L CB -0.659 41.376 42.059 -0.040 0.000 0.917 79 L HN 0.370 nan 8.230 nan 0.000 0.441 80 C N 0.161 119.518 119.300 0.095 0.000 2.425 80 C HA -0.102 4.355 4.460 -0.005 0.000 0.277 80 C C 2.911 177.938 174.990 0.062 0.000 1.280 80 C CA 0.916 59.982 59.018 0.080 0.000 1.744 80 C CB -1.495 26.284 27.740 0.064 0.000 1.989 80 C HN 0.704 nan 8.230 nan 0.000 0.491 81 G N 0.364 109.197 108.800 0.055 0.000 2.440 81 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.218 81 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.218 81 G C 1.557 176.496 174.900 0.064 0.000 1.154 81 G CA 0.687 45.814 45.100 0.046 0.000 0.767 81 G HN 0.528 nan 8.290 nan 0.000 0.552 82 L N -0.159 121.118 121.223 0.090 0.000 2.056 82 L HA 0.029 4.366 4.340 -0.005 0.000 0.207 82 L C 2.892 179.878 176.870 0.194 0.000 1.078 82 L CA 0.518 55.449 54.840 0.151 0.000 0.749 82 L CB -0.329 41.829 42.059 0.165 0.000 0.901 82 L HN 0.184 nan 8.230 nan 0.000 0.433 83 L N -0.680 120.649 121.223 0.176 0.000 2.141 83 L HA -0.150 4.187 4.340 -0.005 0.000 0.209 83 L C 2.831 179.728 176.870 0.045 0.000 1.094 83 L CA 0.946 55.872 54.840 0.144 0.000 0.763 83 L CB -0.680 41.465 42.059 0.143 0.000 0.908 83 L HN 0.233 nan 8.230 nan 0.000 0.437 84 A N -0.090 122.752 122.820 0.036 0.000 1.873 84 A HA -0.238 4.079 4.320 -0.005 0.000 0.215 84 A C 2.277 179.860 177.584 -0.001 0.000 1.186 84 A CA 1.753 53.793 52.037 0.004 0.000 0.616 84 A CB -0.421 18.581 19.000 0.004 0.000 0.823 84 A HN 0.441 nan 8.150 nan 0.000 0.442 85 E N -0.958 119.253 120.200 0.019 0.000 2.072 85 E HA -0.165 4.182 4.350 -0.005 0.000 0.190 85 E C 2.128 178.723 176.600 -0.008 0.000 0.982 85 E CA 0.801 57.209 56.400 0.013 0.000 0.803 85 E CB 0.031 29.752 29.700 0.035 0.000 0.755 85 E HN 0.338 nan 8.360 nan 0.000 0.453 86 R N -0.252 120.239 120.500 -0.014 0.000 2.128 86 R HA 0.134 4.471 4.340 -0.005 0.000 0.211 86 R C 2.043 178.215 176.300 -0.215 0.000 1.067 86 R CA 0.547 56.583 56.100 -0.107 0.000 1.010 86 R CB -0.017 30.210 30.300 -0.122 0.000 0.922 86 R HN 0.283 nan 8.270 nan 0.000 0.457 87 L N 0.006 121.116 121.223 -0.188 0.000 2.766 87 L HA 0.317 4.654 4.340 -0.005 0.000 0.242 87 L C 0.005 176.815 176.870 -0.100 0.000 1.136 87 L CA -0.177 54.552 54.840 -0.185 0.000 0.933 87 L CB 0.246 42.188 42.059 -0.195 0.000 1.241 87 L HN 0.039 nan 8.230 nan 0.000 0.522 88 R N 0.744 121.202 120.500 -0.071 0.000 3.525 88 R HA -0.144 4.193 4.340 -0.005 0.000 0.276 88 R C -0.366 175.903 176.300 -0.053 0.000 1.116 88 R CA 0.496 56.564 56.100 -0.052 0.000 0.745 88 R CB -2.133 28.136 30.300 -0.051 0.000 1.185 88 R HN 0.309 nan 8.270 nan 0.000 0.454 89 I N 0.349 120.889 120.570 -0.050 0.000 2.331 89 I HA 0.114 4.281 4.170 -0.005 0.000 0.292 89 I C 1.066 177.142 176.117 -0.070 0.000 0.998 89 I CA -0.385 60.877 61.300 -0.062 0.000 1.267 89 I CB 1.779 39.747 38.000 -0.053 0.000 1.386 89 I HN 0.042 nan 8.210 nan 0.000 0.476 90 S N 7.115 122.756 115.700 -0.098 0.000 2.549 90 S HA 0.152 4.619 4.470 -0.005 0.000 0.283 90 S C -1.454 173.067 174.600 -0.133 0.000 1.320 90 S CA -1.009 57.127 58.200 -0.105 0.000 1.058 90 S CB 0.852 63.980 63.200 -0.122 0.000 0.882 90 S HN 0.373 nan 8.310 nan 0.000 0.498 91 P HA -0.113 nan 4.420 nan 0.000 0.218 91 P C 0.591 177.807 177.300 -0.139 0.000 1.148 91 P CA 1.085 64.138 63.100 -0.078 0.000 0.822 91 P CB -0.051 31.630 31.700 -0.032 0.000 0.784 92 D N -1.559 118.735 120.400 -0.176 0.000 2.336 92 D HA -0.064 4.573 4.640 -0.005 0.000 0.229 92 D C 0.917 176.881 176.300 -0.561 0.000 1.061 92 D CA 0.317 54.176 54.000 -0.233 0.000 0.875 92 D CB -0.562 40.158 40.800 -0.133 0.000 0.904 92 D HN 0.169 nan 8.370 nan 0.000 0.525 93 R N 0.028 120.123 120.500 -0.675 0.000 2.652 93 R HA 0.328 4.665 4.340 -0.005 0.000 0.372 93 R C -0.803 174.941 176.300 -0.927 0.000 1.104 93 R CA -0.258 55.078 56.100 -1.272 0.000 1.072 93 R CB 1.418 31.283 30.300 -0.726 0.000 1.367 93 R HN -0.005 nan 8.270 nan 0.000 0.577 94 V N 1.184 120.759 119.914 -0.564 0.000 2.540 94 V HA 0.387 4.504 4.120 -0.005 0.000 0.302 94 V C -1.014 175.089 176.094 0.015 0.000 1.035 94 V CA -0.874 61.326 62.300 -0.167 0.000 0.873 94 V CB 1.863 33.665 31.823 -0.035 0.000 0.992 94 V HN 0.071 nan 8.190 nan 0.000 0.428 95 Y N 4.223 124.643 120.300 0.201 0.000 2.393 95 Y HA 0.699 5.246 4.550 -0.006 0.000 0.341 95 Y C -0.031 175.903 175.900 0.057 0.000 0.988 95 Y CA -1.641 56.555 58.100 0.161 0.000 1.078 95 Y CB 1.951 40.519 38.460 0.179 0.000 1.203 95 Y HN 0.441 nan 8.280 nan 0.000 0.453 96 I N 3.993 124.660 120.570 0.161 0.000 2.439 96 I HA 0.306 4.473 4.170 -0.005 0.000 0.285 96 I C -0.750 175.170 176.117 -0.328 0.000 1.021 96 I CA -0.793 60.446 61.300 -0.101 0.000 1.091 96 I CB 1.284 39.169 38.000 -0.191 0.000 1.242 96 I HN 0.464 nan 8.210 nan 0.000 0.439 97 N N 5.678 124.193 118.700 -0.308 0.000 2.444 97 N HA 0.296 5.033 4.740 -0.005 0.000 0.271 97 N C -1.162 173.971 175.510 -0.628 0.000 1.069 97 N CA -0.200 52.597 53.050 -0.422 0.000 0.965 97 N CB 0.945 39.250 38.487 -0.303 0.000 1.092 97 N HN 0.334 nan 8.380 nan 0.000 0.476 98 Y N 1.755 121.839 120.300 -0.360 0.000 2.320 98 Y HA 0.320 4.866 4.550 -0.006 0.000 0.334 98 Y C -0.389 175.204 175.900 -0.513 0.000 1.055 98 Y CA -0.449 57.491 58.100 -0.268 0.000 1.143 98 Y CB 0.807 39.222 38.460 -0.076 0.000 1.193 98 Y HN 0.371 nan 8.280 nan 0.000 0.477 99 Y N 1.347 121.642 120.300 -0.009 0.000 2.338 99 Y HA 0.220 4.766 4.550 -0.006 0.000 0.333 99 Y C -0.445 175.490 175.900 0.058 0.000 0.968 99 Y CA -1.420 56.666 58.100 -0.023 0.000 1.123 99 Y CB 1.363 39.731 38.460 -0.153 0.000 1.165 99 Y HN 0.500 nan 8.280 nan 0.000 0.452 100 D N 4.421 124.934 120.400 0.188 0.000 2.393 100 D HA 0.175 4.812 4.640 -0.005 0.000 0.232 100 D C -0.545 175.846 176.300 0.151 0.000 1.192 100 D CA -0.138 53.947 54.000 0.142 0.000 0.882 100 D CB 0.522 41.377 40.800 0.091 0.000 1.038 100 D HN 0.305 nan 8.370 nan 0.000 0.499 101 M N 2.618 122.308 119.600 0.150 0.000 2.216 101 M HA 0.202 4.679 4.480 -0.005 0.000 0.356 101 M C 0.376 176.729 176.300 0.089 0.000 1.205 101 M CA -0.660 54.720 55.300 0.134 0.000 1.122 101 M CB 0.448 33.130 32.600 0.135 0.000 1.571 101 M HN 0.274 nan 8.290 nan 0.000 0.464 102 N N 0.997 119.749 118.700 0.087 0.000 2.530 102 N HA 0.327 5.064 4.740 -0.005 0.000 0.273 102 N C 0.925 176.489 175.510 0.089 0.000 1.173 102 N CA 0.197 53.293 53.050 0.077 0.000 0.967 102 N CB 1.129 39.660 38.487 0.073 0.000 1.109 102 N HN 0.714 nan 8.380 nan 0.000 0.453 103 A N 3.264 126.138 122.820 0.090 0.000 1.986 103 A HA -0.152 4.165 4.320 -0.005 0.000 0.220 103 A C 1.982 179.669 177.584 0.172 0.000 1.171 103 A CA 1.951 54.073 52.037 0.142 0.000 0.640 103 A CB -1.144 17.939 19.000 0.138 0.000 0.811 103 A HN 0.791 nan 8.150 nan 0.000 0.451 104 A N -0.481 122.411 122.820 0.120 0.000 2.119 104 A HA -0.061 4.256 4.320 -0.005 0.000 0.217 104 A C 1.459 179.095 177.584 0.086 0.000 1.153 104 A CA 1.219 53.315 52.037 0.099 0.000 0.692 104 A CB -0.556 18.494 19.000 0.082 0.000 0.799 104 A HN 0.712 nan 8.150 nan 0.000 0.458 105 N N -0.809 117.947 118.700 0.093 0.000 2.238 105 N HA 0.252 4.989 4.740 -0.005 0.000 0.222 105 N C -1.114 174.447 175.510 0.085 0.000 1.133 105 N CA -0.176 52.918 53.050 0.074 0.000 0.854 105 N CB 1.136 39.663 38.487 0.066 0.000 1.041 105 N HN 0.140 nan 8.380 nan 0.000 0.510 106 V N 0.919 120.916 119.914 0.138 0.000 2.407 106 V HA 0.504 4.621 4.120 -0.005 0.000 0.291 106 V C 0.520 176.717 176.094 0.172 0.000 1.018 106 V CA -0.985 61.424 62.300 0.182 0.000 0.842 106 V CB 1.304 33.298 31.823 0.285 0.000 0.996 106 V HN 0.104 nan 8.190 nan 0.000 0.426 107 G N 3.075 111.929 108.800 0.091 0.000 2.400 107 G HA2 0.575 4.532 3.960 -0.005 0.000 0.301 107 G HA3 0.575 4.532 3.960 -0.005 0.000 0.301 107 G C -1.526 173.427 174.900 0.087 0.000 1.154 107 G CA -0.396 44.720 45.100 0.027 0.000 0.852 107 G HN 0.859 nan 8.290 nan 0.000 0.511 108 W N 1.737 122.874 121.300 -0.272 0.000 3.901 108 W HA 0.367 5.026 4.660 -0.000 0.000 0.274 108 W C -0.116 176.245 176.519 -0.265 0.000 1.278 108 W CA -0.822 56.359 57.345 -0.275 0.000 1.235 108 W CB 0.378 29.573 29.460 -0.442 0.000 1.261 108 W HN 0.835 nan 8.180 nan 0.000 0.546 109 N N 5.121 123.213 118.700 -1.014 0.000 2.725 109 N HA -0.308 4.429 4.740 -0.005 0.000 0.251 109 N C 0.253 175.430 175.510 -0.556 0.000 1.031 109 N CA 1.415 53.830 53.050 -1.058 0.000 0.720 109 N CB -0.708 36.592 38.487 -1.980 0.000 0.930 109 N HN 0.761 nan 8.380 nan 0.000 0.543 110 N N -1.998 116.493 118.700 -0.348 0.000 2.965 110 N HA -0.173 4.564 4.740 -0.005 0.000 0.232 110 N C -0.304 175.100 175.510 -0.177 0.000 0.913 110 N CA 1.482 54.400 53.050 -0.220 0.000 0.981 110 N CB -1.169 37.197 38.487 -0.201 0.000 1.077 110 N HN 0.590 nan 8.380 nan 0.000 0.589 111 S N -1.725 113.854 115.700 -0.201 0.000 3.341 111 S HA 0.750 5.217 4.470 -0.005 0.000 0.326 111 S C -0.330 174.185 174.600 -0.142 0.000 1.178 111 S CA 0.453 58.568 58.200 -0.143 0.000 1.002 111 S CB 1.398 64.519 63.200 -0.132 0.000 1.385 111 S HN 0.373 nan 8.310 nan 0.000 0.710 112 T N -1.122 113.357 114.554 -0.125 0.000 2.724 112 T HA 0.631 4.978 4.350 -0.005 0.000 0.274 112 T C -0.250 174.322 174.700 -0.213 0.000 0.984 112 T CA -0.392 61.626 62.100 -0.136 0.000 1.024 112 T CB 0.281 69.146 68.868 -0.005 0.000 1.320 112 T HN 0.316 nan 8.240 nan 0.000 0.555 113 F N 0.879 120.871 119.950 0.069 0.000 2.773 113 F HA 0.530 5.056 4.527 -0.002 0.000 0.304 113 F C 1.532 177.353 175.800 0.034 0.000 1.129 113 F CA -0.423 57.602 58.000 0.042 0.000 1.378 113 F CB -0.153 38.833 39.000 -0.023 0.000 1.095 113 F HN 0.717 nan 8.300 nan 0.000 0.565 114 A N 0.922 123.829 122.820 0.144 0.000 2.366 114 A HA 0.558 4.875 4.320 -0.005 0.000 0.322 114 A C 0.466 178.084 177.584 0.057 0.000 1.397 114 A CA -0.239 51.860 52.037 0.103 0.000 0.984 114 A CB -0.281 18.779 19.000 0.100 0.000 1.149 114 A HN 0.444 nan 8.150 nan 0.000 0.540 115 L N 1.168 122.414 121.223 0.038 0.000 2.808 115 L HA 0.199 4.536 4.340 -0.005 0.000 0.246 115 L C 1.267 178.105 176.870 -0.053 0.000 1.153 115 L CA 0.115 54.958 54.840 0.006 0.000 0.956 115 L CB 0.193 42.268 42.059 0.026 0.000 1.270 115 L HN 0.550 nan 8.230 nan 0.000 0.528 116 E N -0.877 119.250 120.200 -0.121 0.000 2.190 116 E HA 0.110 4.457 4.350 -0.005 0.000 0.191 116 E C 0.372 176.641 176.600 -0.553 0.000 0.978 116 E CA 0.831 57.011 56.400 -0.367 0.000 0.839 116 E CB 0.325 29.718 29.700 -0.513 0.000 0.787 116 E HN 0.331 nan 8.360 nan 0.000 0.473 117 H N 0.000 119.085 119.070 0.025 0.000 2.539 117 H HA 0.000 4.553 4.556 -0.005 0.000 0.296 117 H CA 0.000 56.060 56.048 0.020 0.000 1.023 117 H CB 0.000 29.774 29.762 0.020 0.000 1.292 117 H HN 0.000 nan 8.280 nan 0.000 0.496