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 3jsf_1_C DATA FIRST_RESID 1 DATA SEQUENCE PMFIVNTNVP RASVPDGFLS ELTQQLAQAT GKPPQYIAVH VVPDQLMAFG DATA SEQUENCE GSSEPCALCS LHSIGKIGGA QNRSYSKLLC GLLAERLRIS PDRVYINYYD DATA SEQUENCE MNAANVGWNN STFALEHH 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 0.000 177.349 177.300 0.082 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.680 31.700 -0.033 0.000 0.726 2 M N 2.786 122.475 119.600 0.148 0.000 2.224 2 M HA 0.648 5.124 4.480 -0.006 0.000 0.281 2 M C -2.101 174.375 176.300 0.293 0.000 1.025 2 M CA -0.626 54.784 55.300 0.184 0.000 0.954 2 M CB 1.703 34.384 32.600 0.135 0.000 1.639 2 M HN 0.379 nan 8.290 nan 0.000 0.461 3 F N 6.870 126.865 119.950 0.074 0.000 2.477 3 F HA 0.666 5.189 4.527 -0.006 0.000 0.335 3 F C -1.609 174.237 175.800 0.075 0.000 1.130 3 F CA -0.972 57.063 58.000 0.059 0.000 0.948 3 F CB 1.011 40.009 39.000 -0.003 0.000 1.154 3 F HN 0.381 nan 8.300 nan 0.000 0.439 4 I N 7.362 127.652 120.570 -0.467 0.000 2.433 4 I HA 0.434 4.601 4.170 -0.006 0.000 0.292 4 I C -0.761 174.926 176.117 -0.716 0.000 1.001 4 I CA -1.012 60.029 61.300 -0.430 0.000 1.119 4 I CB 1.465 39.367 38.000 -0.163 0.000 1.289 4 I HN 0.434 nan 8.210 nan 0.000 0.438 5 V N 3.544 123.127 119.914 -0.551 0.000 2.444 5 V HA 0.608 4.724 4.120 -0.006 0.000 0.294 5 V C -0.434 175.528 176.094 -0.220 0.000 1.022 5 V CA -0.626 61.453 62.300 -0.370 0.000 0.850 5 V CB 1.739 33.430 31.823 -0.219 0.000 0.992 5 V HN 0.683 nan 8.190 nan 0.000 0.426 6 N N 2.904 121.514 118.700 -0.150 0.000 2.408 6 N HA 0.600 5.337 4.740 -0.006 0.000 0.280 6 N C -0.647 174.840 175.510 -0.038 0.000 1.002 6 N CA -0.170 52.822 53.050 -0.096 0.000 0.907 6 N CB 2.217 40.660 38.487 -0.075 0.000 1.161 6 N HN 0.907 nan 8.380 nan 0.000 0.488 7 T N 0.131 114.669 114.554 -0.028 0.000 2.883 7 T HA 0.201 4.548 4.350 -0.006 0.000 0.301 7 T C 0.325 175.018 174.700 -0.011 0.000 1.158 7 T CA -0.699 61.394 62.100 -0.013 0.000 1.007 7 T CB 0.802 69.661 68.868 -0.015 0.000 1.186 7 T HN 0.572 nan 8.240 nan 0.000 0.499 8 N N 1.891 120.586 118.700 -0.009 0.000 2.336 8 N HA 0.070 4.806 4.740 -0.006 0.000 0.189 8 N C 0.452 175.951 175.510 -0.017 0.000 1.113 8 N CA -0.042 53.003 53.050 -0.008 0.000 0.858 8 N CB -0.362 38.125 38.487 -0.001 0.000 0.970 8 N HN 0.311 nan 8.380 nan 0.000 0.471 9 V N 3.216 123.114 119.914 -0.027 0.000 2.694 9 V HA 0.088 4.205 4.120 -0.006 0.000 0.306 9 V C -1.771 174.306 176.094 -0.028 0.000 1.054 9 V CA -0.901 61.377 62.300 -0.036 0.000 1.161 9 V CB 0.572 32.362 31.823 -0.055 0.000 0.916 9 V HN 0.237 nan 8.190 nan 0.000 0.490 10 P HA 0.139 nan 4.420 nan 0.000 0.274 10 P C 0.337 177.625 177.300 -0.019 0.000 1.231 10 P CA -0.466 62.623 63.100 -0.019 0.000 0.790 10 P CB 0.800 32.489 31.700 -0.018 0.000 0.951 11 R N 3.529 124.025 120.500 -0.007 0.000 2.103 11 R HA -0.175 4.161 4.340 -0.006 0.000 0.242 11 R C 2.059 178.356 176.300 -0.005 0.000 1.142 11 R CA 2.429 58.529 56.100 0.001 0.000 0.960 11 R CB -1.816 28.491 30.300 0.011 0.000 0.858 11 R HN 0.536 nan 8.270 nan 0.000 0.439 12 A N -0.804 122.010 122.820 -0.009 0.000 2.125 12 A HA -0.046 4.270 4.320 -0.006 0.000 0.219 12 A C 1.887 179.456 177.584 -0.026 0.000 1.156 12 A CA 1.649 53.679 52.037 -0.012 0.000 0.671 12 A CB -0.347 18.647 19.000 -0.010 0.000 0.794 12 A HN 0.404 nan 8.150 nan 0.000 0.459 13 S N -0.734 114.943 115.700 -0.040 0.000 2.575 13 S HA 0.164 4.630 4.470 -0.006 0.000 0.215 13 S C 0.342 174.879 174.600 -0.105 0.000 0.966 13 S CA -0.120 58.041 58.200 -0.065 0.000 0.911 13 S CB 0.089 63.249 63.200 -0.067 0.000 0.780 13 S HN 0.216 nan 8.310 nan 0.000 0.514 14 V N 4.594 124.457 119.914 -0.085 0.000 2.389 14 V HA 0.239 4.355 4.120 -0.006 0.000 0.264 14 V C -2.276 173.781 176.094 -0.062 0.000 1.049 14 V CA -2.055 60.174 62.300 -0.119 0.000 0.932 14 V CB 0.322 32.132 31.823 -0.021 0.000 1.011 14 V HN 0.134 nan 8.190 nan 0.000 0.475 15 P HA 0.082 nan 4.420 nan 0.000 0.267 15 P C 0.524 177.874 177.300 0.083 0.000 1.200 15 P CA -0.088 63.008 63.100 -0.006 0.000 0.772 15 P CB 0.665 32.358 31.700 -0.011 0.000 0.855 16 D N 1.805 122.247 120.400 0.069 0.000 2.178 16 D HA -0.080 4.557 4.640 -0.006 0.000 0.201 16 D C 1.808 178.171 176.300 0.105 0.000 0.980 16 D CA 1.508 55.555 54.000 0.078 0.000 0.842 16 D CB -0.339 40.492 40.800 0.052 0.000 0.948 16 D HN 0.555 nan 8.370 nan 0.000 0.472 17 G N -1.036 107.836 108.800 0.120 0.000 3.371 17 G HA2 -0.071 3.885 3.960 -0.006 0.000 0.248 17 G HA3 -0.071 3.885 3.960 -0.006 0.000 0.248 17 G C 0.929 175.936 174.900 0.178 0.000 1.161 17 G CA -0.411 44.760 45.100 0.119 0.000 0.796 17 G HN 0.082 nan 8.290 nan 0.000 0.539 18 F N 1.327 121.300 119.950 0.039 0.000 2.134 18 F HA 0.037 4.561 4.527 -0.005 0.000 0.299 18 F C 2.266 178.105 175.800 0.065 0.000 1.097 18 F CA 0.966 58.996 58.000 0.050 0.000 1.264 18 F CB -0.067 38.964 39.000 0.051 0.000 1.001 18 F HN 0.086 nan 8.300 nan 0.000 0.479 19 L N -1.014 120.229 121.223 0.033 0.000 2.046 19 L HA -0.236 4.101 4.340 -0.006 0.000 0.208 19 L C 2.497 179.333 176.870 -0.056 0.000 1.077 19 L CA 1.519 56.326 54.840 -0.055 0.000 0.747 19 L CB -0.985 41.094 42.059 0.034 0.000 0.896 19 L HN 0.042 nan 8.230 nan 0.000 0.432 20 S N -0.596 115.100 115.700 -0.006 0.000 2.383 20 S HA -0.224 4.243 4.470 -0.006 0.000 0.227 20 S C 1.856 176.443 174.600 -0.023 0.000 1.026 20 S CA 1.380 59.579 58.200 -0.003 0.000 0.981 20 S CB -0.137 63.076 63.200 0.021 0.000 0.818 20 S HN 0.432 nan 8.310 nan 0.000 0.472 21 E N 1.110 121.294 120.200 -0.025 0.000 2.077 21 E HA -0.113 4.234 4.350 -0.006 0.000 0.193 21 E C 1.941 178.483 176.600 -0.097 0.000 0.989 21 E CA 0.858 57.241 56.400 -0.028 0.000 0.800 21 E CB -0.165 29.558 29.700 0.039 0.000 0.746 21 E HN 0.417 nan 8.360 nan 0.000 0.452 22 L N 0.408 121.502 121.223 -0.214 0.000 2.046 22 L HA -0.167 4.170 4.340 -0.006 0.000 0.208 22 L C 2.646 179.444 176.870 -0.121 0.000 1.077 22 L CA 1.552 56.256 54.840 -0.226 0.000 0.747 22 L CB -0.524 41.352 42.059 -0.305 0.000 0.896 22 L HN 0.229 nan 8.230 nan 0.000 0.432 23 T N -1.151 113.357 114.554 -0.077 0.000 2.674 23 T HA -0.295 4.051 4.350 -0.006 0.000 0.265 23 T C 1.818 176.498 174.700 -0.033 0.000 1.039 23 T CA 1.626 63.704 62.100 -0.036 0.000 1.150 23 T CB -0.184 68.677 68.868 -0.013 0.000 0.864 23 T HN 0.346 nan 8.240 nan 0.000 0.427 24 Q N 0.227 120.009 119.800 -0.030 0.000 2.050 24 Q HA -0.170 4.166 4.340 -0.006 0.000 0.202 24 Q C 2.459 178.443 176.000 -0.026 0.000 0.980 24 Q CA 1.210 57.001 55.803 -0.018 0.000 0.840 24 Q CB -0.024 28.708 28.738 -0.009 0.000 0.898 24 Q HN 0.383 nan 8.270 nan 0.000 0.424 25 Q N 0.130 119.905 119.800 -0.042 0.000 2.124 25 Q HA -0.115 4.221 4.340 -0.006 0.000 0.202 25 Q C 2.218 178.184 176.000 -0.057 0.000 0.977 25 Q CA 1.051 56.827 55.803 -0.044 0.000 0.850 25 Q CB -0.148 28.556 28.738 -0.056 0.000 0.901 25 Q HN 0.464 nan 8.270 nan 0.000 0.429 26 L N -0.023 121.146 121.223 -0.089 0.000 2.109 26 L HA -0.112 4.225 4.340 -0.006 0.000 0.207 26 L C 2.442 179.275 176.870 -0.061 0.000 1.086 26 L CA 0.810 55.584 54.840 -0.110 0.000 0.760 26 L CB -0.583 41.391 42.059 -0.142 0.000 0.910 26 L HN 0.107 nan 8.230 nan 0.000 0.437 27 A N -0.210 122.587 122.820 -0.037 0.000 1.865 27 A HA -0.320 3.997 4.320 -0.006 0.000 0.217 27 A C 2.247 179.823 177.584 -0.014 0.000 1.191 27 A CA 2.088 54.114 52.037 -0.019 0.000 0.623 27 A CB -0.707 18.291 19.000 -0.004 0.000 0.826 27 A HN 0.472 nan 8.150 nan 0.000 0.444 28 Q N -0.698 119.096 119.800 -0.010 0.000 2.061 28 Q HA -0.164 4.173 4.340 -0.006 0.000 0.204 28 Q C 2.173 178.179 176.000 0.011 0.000 0.984 28 Q CA 1.922 57.724 55.803 -0.002 0.000 0.846 28 Q CB -0.361 28.375 28.738 -0.002 0.000 0.902 28 Q HN 0.611 nan 8.270 nan 0.000 0.421 29 A N 0.003 122.838 122.820 0.026 0.000 1.930 29 A HA -0.145 4.172 4.320 -0.006 0.000 0.217 29 A C 2.153 179.823 177.584 0.145 0.000 1.175 29 A CA 1.865 53.956 52.037 0.091 0.000 0.627 29 A CB -0.757 18.328 19.000 0.142 0.000 0.815 29 A HN 0.653 nan 8.150 nan 0.000 0.443 30 T N -4.781 109.818 114.554 0.076 0.000 3.057 30 T HA 0.381 4.728 4.350 -0.006 0.000 0.254 30 T C 1.434 176.137 174.700 0.005 0.000 1.094 30 T CA 1.126 63.263 62.100 0.063 0.000 1.088 30 T CB -0.019 68.829 68.868 -0.032 0.000 0.934 30 T HN 1.686 nan 8.240 nan 0.000 0.497 31 G N 1.831 110.625 108.800 -0.010 0.000 2.153 31 G HA2 -0.228 3.728 3.960 -0.006 0.000 0.252 31 G HA3 -0.228 3.728 3.960 -0.006 0.000 0.252 31 G C -0.127 174.734 174.900 -0.064 0.000 0.994 31 G CA 0.186 45.267 45.100 -0.032 0.000 0.698 31 G HN 0.665 nan 8.290 nan 0.000 0.521 32 K N 0.790 121.145 120.400 -0.075 0.000 2.156 32 K HA 0.489 4.806 4.320 -0.006 0.000 0.254 32 K C -2.500 174.080 176.600 -0.033 0.000 0.950 32 K CA -1.980 54.232 56.287 -0.125 0.000 0.849 32 K CB 2.313 34.698 32.500 -0.192 0.000 1.100 32 K HN 0.029 nan 8.250 nan 0.000 0.434 33 P HA 0.073 nan 4.420 nan 0.000 0.269 33 P C -2.252 175.138 177.300 0.149 0.000 1.209 33 P CA -1.293 61.878 63.100 0.118 0.000 0.776 33 P CB 0.122 31.936 31.700 0.190 0.000 0.876 34 P HA -0.157 nan 4.420 nan 0.000 0.219 34 P C 1.409 178.734 177.300 0.043 0.000 1.146 34 P CA 1.527 64.656 63.100 0.048 0.000 0.808 34 P CB -0.087 31.627 31.700 0.024 0.000 0.779 35 Q N -2.026 117.785 119.800 0.019 0.000 2.297 35 Q HA -0.162 4.175 4.340 -0.006 0.000 0.208 35 Q C 1.424 177.322 176.000 -0.170 0.000 0.981 35 Q CA 1.379 57.129 55.803 -0.088 0.000 0.876 35 Q CB -0.851 27.783 28.738 -0.173 0.000 0.921 35 Q HN 0.443 nan 8.270 nan 0.000 0.446 36 Y N -0.682 119.563 120.300 -0.091 0.000 2.517 36 Y HA 0.155 4.702 4.550 -0.006 0.000 0.281 36 Y C 0.465 176.311 175.900 -0.090 0.000 1.125 36 Y CA -0.216 57.797 58.100 -0.144 0.000 1.283 36 Y CB 0.501 38.843 38.460 -0.197 0.000 1.042 36 Y HN -0.005 nan 8.280 nan 0.000 0.547 37 I N 1.004 121.625 120.570 0.087 0.000 2.395 37 I HA 0.338 4.505 4.170 -0.006 0.000 0.289 37 I C 0.065 176.214 176.117 0.054 0.000 1.023 37 I CA -0.573 60.762 61.300 0.059 0.000 1.350 37 I CB 0.869 38.890 38.000 0.036 0.000 1.409 37 I HN -0.049 nan 8.210 nan 0.000 0.507 38 A N 6.750 129.612 122.820 0.070 0.000 2.342 38 A HA 0.807 5.124 4.320 -0.006 0.000 0.323 38 A C -0.782 176.865 177.584 0.105 0.000 1.125 38 A CA -0.469 51.612 52.037 0.074 0.000 0.785 38 A CB 1.432 20.475 19.000 0.071 0.000 1.221 38 A HN 0.453 nan 8.150 nan 0.000 0.463 39 V N 2.414 122.386 119.914 0.097 0.000 2.735 39 V HA 0.528 4.645 4.120 -0.006 0.000 0.310 39 V C -0.581 175.601 176.094 0.145 0.000 1.061 39 V CA -0.450 61.927 62.300 0.129 0.000 0.913 39 V CB 1.965 33.844 31.823 0.093 0.000 1.005 39 V HN 1.011 nan 8.190 nan 0.000 0.428 40 H N 2.448 121.512 119.070 -0.011 0.000 3.096 40 H HA 0.689 5.241 4.556 -0.005 0.000 0.335 40 H C -2.079 173.221 175.328 -0.045 0.000 0.990 40 H CA -0.468 55.567 56.048 -0.021 0.000 1.393 40 H CB 2.038 31.783 29.762 -0.028 0.000 1.742 40 H HN 0.466 nan 8.280 nan 0.000 0.501 41 V N 6.148 126.133 119.914 0.118 0.000 2.448 41 V HA 0.266 4.382 4.120 -0.006 0.000 0.295 41 V C -0.379 175.703 176.094 -0.019 0.000 1.025 41 V CA -0.720 61.588 62.300 0.013 0.000 0.859 41 V CB 1.695 33.617 31.823 0.165 0.000 0.988 41 V HN 0.531 nan 8.190 nan 0.000 0.431 42 V N 7.328 127.171 119.914 -0.120 0.000 2.305 42 V HA 0.382 4.499 4.120 -0.006 0.000 0.275 42 V C -2.158 173.913 176.094 -0.038 0.000 1.020 42 V CA -1.398 60.851 62.300 -0.086 0.000 0.811 42 V CB 1.421 33.139 31.823 -0.175 0.000 1.031 42 V HN 0.710 nan 8.190 nan 0.000 0.439 43 P HA 0.353 nan 4.420 nan 0.000 0.279 43 P C -0.191 177.107 177.300 -0.003 0.000 1.276 43 P CA -0.003 63.095 63.100 -0.003 0.000 0.801 43 P CB 0.791 32.495 31.700 0.005 0.000 1.127 44 D N -2.848 117.549 120.400 -0.005 0.000 3.041 44 D HA -0.109 4.528 4.640 -0.006 0.000 0.220 44 D C -0.118 176.182 176.300 0.000 0.000 1.157 44 D CA 1.014 55.013 54.000 -0.002 0.000 0.876 44 D CB -0.840 39.962 40.800 0.002 0.000 1.107 44 D HN 0.406 nan 8.370 nan 0.000 0.422 45 Q N 0.077 119.876 119.800 -0.002 0.000 2.299 45 Q HA 0.376 4.713 4.340 -0.006 0.000 0.246 45 Q C 0.388 176.393 176.000 0.007 0.000 0.935 45 Q CA -0.573 55.231 55.803 0.002 0.000 0.887 45 Q CB 1.225 29.962 28.738 -0.002 0.000 1.223 45 Q HN 0.262 nan 8.270 nan 0.000 0.439 46 L N 3.573 124.802 121.223 0.010 0.000 2.312 46 L HA 0.317 4.654 4.340 -0.006 0.000 0.287 46 L C -0.905 175.978 176.870 0.020 0.000 1.091 46 L CA 0.688 55.536 54.840 0.013 0.000 0.846 46 L CB -0.219 41.847 42.059 0.012 0.000 1.219 46 L HN 0.544 nan 8.230 nan 0.000 0.439 47 M N 4.302 123.918 119.600 0.027 0.000 2.550 47 M HA 0.813 5.289 4.480 -0.006 0.000 0.292 47 M C -0.713 175.620 176.300 0.055 0.000 1.221 47 M CA -0.677 54.650 55.300 0.044 0.000 0.873 47 M CB 2.231 34.865 32.600 0.057 0.000 1.727 47 M HN 0.510 nan 8.290 nan 0.000 0.459 48 A N 1.509 124.369 122.820 0.067 0.000 2.401 48 A HA 0.914 5.231 4.320 -0.006 0.000 0.310 48 A C -2.039 175.625 177.584 0.134 0.000 1.075 48 A CA -0.477 51.610 52.037 0.085 0.000 0.746 48 A CB 1.414 20.444 19.000 0.051 0.000 1.277 48 A HN 0.736 nan 8.150 nan 0.000 0.425 49 F N 1.543 121.485 119.950 -0.013 0.000 2.539 49 F HA 0.541 5.065 4.527 -0.006 0.000 0.328 49 F C 0.982 176.770 175.800 -0.020 0.000 1.148 49 F CA 0.268 58.251 58.000 -0.027 0.000 0.940 49 F CB 1.808 40.756 39.000 -0.087 0.000 1.194 49 F HN 1.388 nan 8.300 nan 0.000 0.438 50 G N 3.349 112.178 108.800 0.049 0.000 2.258 50 G HA2 0.025 3.982 3.960 -0.006 0.000 0.274 50 G HA3 0.025 3.982 3.960 -0.006 0.000 0.274 50 G C 1.140 176.087 174.900 0.079 0.000 1.021 50 G CA 0.789 45.944 45.100 0.091 0.000 0.798 50 G HN 2.243 nan 8.290 nan 0.000 0.507 51 G N -2.114 106.721 108.800 0.058 0.000 2.179 51 G HA2 0.044 4.001 3.960 -0.006 0.000 0.260 51 G HA3 0.044 4.001 3.960 -0.006 0.000 0.260 51 G C 0.532 175.463 174.900 0.051 0.000 0.977 51 G CA 1.459 46.586 45.100 0.044 0.000 0.641 51 G HN 2.272 nan 8.290 nan 0.000 0.533 52 S N -0.417 115.328 115.700 0.076 0.000 2.537 52 S HA 0.695 5.162 4.470 -0.006 0.000 0.301 52 S C 1.067 175.704 174.600 0.060 0.000 1.092 52 S CA 0.749 58.984 58.200 0.058 0.000 1.048 52 S CB 1.747 64.978 63.200 0.052 0.000 1.053 52 S HN 1.394 nan 8.310 nan 0.000 0.501 53 S N 2.241 117.962 115.700 0.034 0.000 2.583 53 S HA 0.300 4.766 4.470 -0.006 0.000 0.239 53 S C 0.084 174.687 174.600 0.006 0.000 0.966 53 S CA -0.582 57.634 58.200 0.026 0.000 0.973 53 S CB -0.207 63.005 63.200 0.019 0.000 0.794 53 S HN 0.693 nan 8.310 nan 0.000 0.463 54 E N 3.014 123.211 120.200 -0.005 0.000 2.425 54 E HA 0.237 4.584 4.350 -0.006 0.000 0.258 54 E C -2.565 174.004 176.600 -0.052 0.000 1.151 54 E CA -2.099 54.282 56.400 -0.032 0.000 0.958 54 E CB -0.351 29.322 29.700 -0.045 0.000 0.968 54 E HN 0.205 nan 8.360 nan 0.000 0.451 55 P HA -0.060 nan 4.420 nan 0.000 0.262 55 P C -0.472 176.751 177.300 -0.129 0.000 1.182 55 P CA 0.312 63.365 63.100 -0.078 0.000 0.761 55 P CB 0.260 31.913 31.700 -0.077 0.000 0.795 56 C N 1.331 120.566 119.300 -0.109 0.000 3.323 56 C HA 0.959 5.416 4.460 -0.006 0.000 0.324 56 C C -1.103 173.846 174.990 -0.069 0.000 1.428 56 C CA -1.078 57.839 59.018 -0.168 0.000 1.368 56 C CB 1.232 28.885 27.740 -0.145 0.000 1.731 56 C HN 0.645 nan 8.230 nan 0.000 0.455 57 A N 0.774 123.565 122.820 -0.049 0.000 2.488 57 A HA 0.802 5.119 4.320 -0.006 0.000 0.298 57 A C -1.506 176.131 177.584 0.087 0.000 1.044 57 A CA -0.435 51.613 52.037 0.018 0.000 0.693 57 A CB 0.941 19.951 19.000 0.017 0.000 1.272 57 A HN 1.062 nan 8.150 nan 0.000 0.402 58 L N 1.537 122.811 121.223 0.085 0.000 2.305 58 L HA 0.601 4.938 4.340 -0.006 0.000 0.284 58 L C -0.699 176.184 176.870 0.023 0.000 1.013 58 L CA -0.532 54.378 54.840 0.116 0.000 0.819 58 L CB 1.504 43.636 42.059 0.121 0.000 1.227 58 L HN 0.764 nan 8.230 nan 0.000 0.417 59 C N 1.045 120.358 119.300 0.021 0.000 2.848 59 C HA 0.850 5.307 4.460 -0.006 0.000 0.317 59 C C 0.073 175.028 174.990 -0.058 0.000 1.260 59 C CA -0.752 58.214 59.018 -0.087 0.000 1.656 59 C CB 2.071 29.797 27.740 -0.024 0.000 2.174 59 C HN 0.863 nan 8.230 nan 0.000 0.479 60 S N 0.681 116.336 115.700 -0.075 0.000 2.541 60 S HA 0.794 5.261 4.470 -0.006 0.000 0.280 60 S C -1.447 173.246 174.600 0.155 0.000 1.112 60 S CA -0.577 57.646 58.200 0.038 0.000 0.925 60 S CB 1.520 64.861 63.200 0.234 0.000 1.067 60 S HN 0.730 nan 8.310 nan 0.000 0.479 61 L N 2.541 123.825 121.223 0.101 0.000 2.343 61 L HA 0.616 4.953 4.340 -0.006 0.000 0.278 61 L C -1.524 175.452 176.870 0.177 0.000 0.996 61 L CA -0.205 54.778 54.840 0.238 0.000 0.831 61 L CB 1.011 43.195 42.059 0.208 0.000 1.232 61 L HN 0.928 nan 8.230 nan 0.000 0.413 62 H N 2.538 121.748 119.070 0.232 0.000 2.467 62 H HA 0.767 5.320 4.556 -0.005 0.000 0.326 62 H C -0.564 174.834 175.328 0.117 0.000 1.094 62 H CA -0.095 56.078 56.048 0.208 0.000 1.253 62 H CB 1.696 31.539 29.762 0.134 0.000 1.439 62 H HN 0.588 nan 8.280 nan 0.000 0.479 63 S N 2.433 118.253 115.700 0.201 0.000 2.541 63 S HA 0.428 4.895 4.470 -0.006 0.000 0.271 63 S C -0.869 173.776 174.600 0.075 0.000 1.133 63 S CA -0.823 57.431 58.200 0.091 0.000 0.876 63 S CB 0.733 63.955 63.200 0.037 0.000 1.105 63 S HN 0.555 nan 8.310 nan 0.000 0.470 64 I N 4.488 125.061 120.570 0.005 0.000 2.294 64 I HA 0.453 4.619 4.170 -0.006 0.000 0.295 64 I C 1.178 177.281 176.117 -0.023 0.000 1.098 64 I CA 0.493 61.787 61.300 -0.009 0.000 1.277 64 I CB -0.323 37.630 38.000 -0.078 0.000 1.434 64 I HN 1.019 nan 8.210 nan 0.000 0.498 65 G N 5.948 114.756 108.800 0.013 0.000 2.750 65 G HA2 -0.260 3.697 3.960 -0.006 0.000 0.228 65 G HA3 -0.260 3.697 3.960 -0.006 0.000 0.228 65 G C 0.300 175.213 174.900 0.023 0.000 1.367 65 G CA -0.541 44.564 45.100 0.008 0.000 0.871 65 G HN 0.652 nan 8.290 nan 0.000 0.560 66 K N -2.076 118.336 120.400 0.020 0.000 3.069 66 K HA -0.173 4.144 4.320 -0.006 0.000 0.267 66 K C 0.358 177.032 176.600 0.123 0.000 1.082 66 K CA 1.710 58.031 56.287 0.056 0.000 0.782 66 K CB -1.566 30.979 32.500 0.075 0.000 1.230 66 K HN 0.832 nan 8.250 nan 0.000 0.488 67 I N 0.037 120.647 120.570 0.066 0.000 2.545 67 I HA 0.712 4.879 4.170 -0.006 0.000 0.292 67 I C 0.884 176.990 176.117 -0.019 0.000 1.040 67 I CA -0.019 61.316 61.300 0.059 0.000 1.068 67 I CB 1.915 39.962 38.000 0.079 0.000 1.251 67 I HN 0.306 nan 8.210 nan 0.000 0.424 68 G N 2.804 111.553 108.800 -0.084 0.000 2.336 68 G HA2 0.345 4.301 3.960 -0.006 0.000 0.300 68 G HA3 0.345 4.301 3.960 -0.006 0.000 0.300 68 G C 0.362 175.176 174.900 -0.145 0.000 1.375 68 G CA -0.206 44.838 45.100 -0.093 0.000 0.885 68 G HN 0.789 nan 8.290 nan 0.000 0.599 69 G N 0.182 108.917 108.800 -0.107 0.000 2.586 69 G HA2 0.122 4.079 3.960 -0.006 0.000 0.218 69 G HA3 0.122 4.079 3.960 -0.006 0.000 0.218 69 G C 2.096 176.909 174.900 -0.145 0.000 1.216 69 G CA 3.122 48.157 45.100 -0.108 0.000 0.786 69 G HN 1.829 nan 8.290 nan 0.000 0.583 70 A N 0.004 122.738 122.820 -0.143 0.000 1.898 70 A HA -0.024 4.293 4.320 -0.006 0.000 0.216 70 A C 2.384 179.817 177.584 -0.252 0.000 1.181 70 A CA 1.941 53.883 52.037 -0.159 0.000 0.620 70 A CB -0.413 18.510 19.000 -0.128 0.000 0.819 70 A HN 0.509 nan 8.150 nan 0.000 0.442 71 Q N -0.239 119.373 119.800 -0.314 0.000 2.084 71 Q HA -0.171 4.165 4.340 -0.006 0.000 0.202 71 Q C 1.780 177.295 176.000 -0.809 0.000 0.978 71 Q CA 1.472 56.944 55.803 -0.553 0.000 0.844 71 Q CB -0.268 28.191 28.738 -0.465 0.000 0.898 71 Q HN 0.607 nan 8.270 nan 0.000 0.426 72 N N 0.669 119.031 118.700 -0.563 0.000 2.166 72 N HA -0.151 4.586 4.740 -0.006 0.000 0.186 72 N C 1.532 176.819 175.510 -0.372 0.000 1.019 72 N CA 0.981 53.643 53.050 -0.647 0.000 0.856 72 N CB -0.268 37.823 38.487 -0.661 0.000 0.993 72 N HN 0.205 nan 8.380 nan 0.000 0.426 73 R N 0.397 120.750 120.500 -0.246 0.000 2.081 73 R HA -0.047 4.290 4.340 -0.006 0.000 0.235 73 R C 2.199 178.431 176.300 -0.112 0.000 1.131 73 R CA 1.451 57.481 56.100 -0.117 0.000 0.960 73 R CB -0.311 29.930 30.300 -0.098 0.000 0.856 73 R HN 0.117 nan 8.270 nan 0.000 0.436 74 S N -0.506 115.060 115.700 -0.223 0.000 2.356 74 S HA -0.154 4.313 4.470 -0.006 0.000 0.223 74 S C 1.728 176.274 174.600 -0.091 0.000 1.032 74 S CA 1.102 59.185 58.200 -0.194 0.000 1.005 74 S CB -0.326 62.691 63.200 -0.304 0.000 0.867 74 S HN 0.446 nan 8.310 nan 0.000 0.449 75 Y N 2.006 122.256 120.300 -0.083 0.000 2.165 75 Y HA -0.031 4.516 4.550 -0.005 0.000 0.286 75 Y C 3.067 179.004 175.900 0.061 0.000 1.155 75 Y CA 0.920 59.003 58.100 -0.029 0.000 1.164 75 Y CB -1.239 37.204 38.460 -0.028 0.000 0.978 75 Y HN 0.234 nan 8.280 nan 0.000 0.513 76 S N -0.316 115.539 115.700 0.258 0.000 2.368 76 S HA -0.197 4.269 4.470 -0.006 0.000 0.225 76 S C 2.086 176.767 174.600 0.135 0.000 1.030 76 S CA 1.392 59.738 58.200 0.243 0.000 0.999 76 S CB -0.221 63.116 63.200 0.228 0.000 0.844 76 S HN 0.417 nan 8.310 nan 0.000 0.459 77 K N 0.786 121.235 120.400 0.082 0.000 2.026 77 K HA -0.111 4.205 4.320 -0.006 0.000 0.208 77 K C 2.196 178.827 176.600 0.052 0.000 1.048 77 K CA 1.240 57.557 56.287 0.051 0.000 0.929 77 K CB -0.303 32.208 32.500 0.019 0.000 0.713 77 K HN 0.244 nan 8.250 nan 0.000 0.439 78 L N 1.397 122.653 121.223 0.055 0.000 2.017 78 L HA -0.152 4.185 4.340 -0.006 0.000 0.208 78 L C 1.954 178.845 176.870 0.035 0.000 1.073 78 L CA 1.637 56.501 54.840 0.041 0.000 0.745 78 L CB -0.318 41.769 42.059 0.045 0.000 0.894 78 L HN 0.219 nan 8.230 nan 0.000 0.432 79 L N -1.771 119.474 121.223 0.038 0.000 2.131 79 L HA -0.168 4.168 4.340 -0.006 0.000 0.206 79 L C 2.570 179.505 176.870 0.107 0.000 1.087 79 L CA 0.879 55.731 54.840 0.020 0.000 0.767 79 L CB -0.696 41.335 42.059 -0.048 0.000 0.917 79 L HN 0.349 nan 8.230 nan 0.000 0.441 80 C N 0.260 119.623 119.300 0.106 0.000 2.425 80 C HA -0.094 4.363 4.460 -0.006 0.000 0.277 80 C C 2.896 177.930 174.990 0.073 0.000 1.280 80 C CA 0.939 60.011 59.018 0.091 0.000 1.744 80 C CB -1.487 26.297 27.740 0.075 0.000 1.989 80 C HN 0.702 nan 8.230 nan 0.000 0.491 81 G N 0.252 109.091 108.800 0.065 0.000 2.418 81 G HA2 -0.152 3.805 3.960 -0.006 0.000 0.217 81 G HA3 -0.152 3.805 3.960 -0.006 0.000 0.217 81 G C 1.563 176.508 174.900 0.075 0.000 1.158 81 G CA 0.576 45.708 45.100 0.054 0.000 0.771 81 G HN 0.519 nan 8.290 nan 0.000 0.545 82 L N -0.142 121.147 121.223 0.109 0.000 2.056 82 L HA 0.056 4.393 4.340 -0.006 0.000 0.207 82 L C 2.881 179.882 176.870 0.219 0.000 1.078 82 L CA 0.480 55.430 54.840 0.184 0.000 0.749 82 L CB -0.331 41.857 42.059 0.215 0.000 0.901 82 L HN 0.169 nan 8.230 nan 0.000 0.433 83 L N -0.576 120.771 121.223 0.205 0.000 2.083 83 L HA -0.187 4.150 4.340 -0.006 0.000 0.209 83 L C 2.839 179.730 176.870 0.035 0.000 1.083 83 L CA 1.095 56.026 54.840 0.152 0.000 0.752 83 L CB -0.718 41.432 42.059 0.153 0.000 0.899 83 L HN 0.251 nan 8.230 nan 0.000 0.433 84 A N -0.191 122.648 122.820 0.033 0.000 1.873 84 A HA -0.239 4.078 4.320 -0.006 0.000 0.215 84 A C 2.277 179.854 177.584 -0.012 0.000 1.186 84 A CA 1.747 53.782 52.037 -0.003 0.000 0.616 84 A CB -0.445 18.556 19.000 0.001 0.000 0.823 84 A HN 0.447 nan 8.150 nan 0.000 0.442 85 E N -0.930 119.276 120.200 0.011 0.000 2.072 85 E HA -0.171 4.176 4.350 -0.006 0.000 0.190 85 E C 2.126 178.710 176.600 -0.026 0.000 0.982 85 E CA 0.835 57.237 56.400 0.004 0.000 0.803 85 E CB 0.029 29.748 29.700 0.032 0.000 0.755 85 E HN 0.341 nan 8.360 nan 0.000 0.453 86 R N -0.282 120.188 120.500 -0.050 0.000 2.156 86 R HA 0.135 4.471 4.340 -0.006 0.000 0.207 86 R C 2.077 178.216 176.300 -0.267 0.000 1.040 86 R CA 0.521 56.518 56.100 -0.171 0.000 1.013 86 R CB 0.003 30.133 30.300 -0.283 0.000 0.931 86 R HN 0.287 nan 8.270 nan 0.000 0.465 87 L N -0.088 120.995 121.223 -0.235 0.000 2.731 87 L HA 0.303 4.640 4.340 -0.006 0.000 0.240 87 L C 0.038 176.837 176.870 -0.118 0.000 1.120 87 L CA -0.135 54.579 54.840 -0.210 0.000 0.913 87 L CB 0.254 42.186 42.059 -0.211 0.000 1.213 87 L HN 0.053 nan 8.230 nan 0.000 0.515 88 R N 0.742 121.189 120.500 -0.089 0.000 3.531 88 R HA -0.141 4.196 4.340 -0.006 0.000 0.280 88 R C -0.410 175.849 176.300 -0.069 0.000 1.130 88 R CA 0.459 56.519 56.100 -0.067 0.000 0.757 88 R CB -2.135 28.126 30.300 -0.063 0.000 1.218 88 R HN 0.295 nan 8.270 nan 0.000 0.454 89 I N 0.424 120.953 120.570 -0.069 0.000 2.336 89 I HA 0.113 4.279 4.170 -0.006 0.000 0.292 89 I C 1.067 177.131 176.117 -0.087 0.000 0.991 89 I CA -0.376 60.873 61.300 -0.085 0.000 1.227 89 I CB 1.768 39.720 38.000 -0.081 0.000 1.366 89 I HN 0.051 nan 8.210 nan 0.000 0.466 90 S N 7.273 122.904 115.700 -0.115 0.000 2.549 90 S HA 0.146 4.613 4.470 -0.006 0.000 0.286 90 S C -1.459 173.063 174.600 -0.131 0.000 1.314 90 S CA -0.956 57.177 58.200 -0.111 0.000 1.062 90 S CB 0.806 63.931 63.200 -0.124 0.000 0.865 90 S HN 0.379 nan 8.310 nan 0.000 0.498 91 P HA -0.094 nan 4.420 nan 0.000 0.221 91 P C 0.563 177.806 177.300 -0.095 0.000 1.145 91 P CA 0.991 64.055 63.100 -0.059 0.000 0.795 91 P CB -0.044 31.648 31.700 -0.014 0.000 0.775 92 D N -1.648 118.674 120.400 -0.129 0.000 2.328 92 D HA -0.049 4.588 4.640 -0.006 0.000 0.226 92 D C 0.926 176.992 176.300 -0.390 0.000 1.066 92 D CA 0.251 54.165 54.000 -0.142 0.000 0.861 92 D CB -0.469 40.290 40.800 -0.068 0.000 0.912 92 D HN 0.149 nan 8.370 nan 0.000 0.521 93 R N 0.098 120.239 120.500 -0.597 0.000 2.700 93 R HA 0.331 4.668 4.340 -0.006 0.000 0.377 93 R C -0.825 174.895 176.300 -0.966 0.000 1.130 93 R CA -0.254 55.041 56.100 -1.342 0.000 1.055 93 R CB 1.422 31.151 30.300 -0.953 0.000 1.387 93 R HN -0.015 nan 8.270 nan 0.000 0.580 94 V N 1.272 120.898 119.914 -0.479 0.000 2.540 94 V HA 0.387 4.504 4.120 -0.006 0.000 0.302 94 V C -0.998 175.114 176.094 0.030 0.000 1.035 94 V CA -0.864 61.350 62.300 -0.142 0.000 0.873 94 V CB 1.740 33.550 31.823 -0.022 0.000 0.992 94 V HN 0.091 nan 8.190 nan 0.000 0.428 95 Y N 4.321 124.756 120.300 0.226 0.000 2.393 95 Y HA 0.693 5.240 4.550 -0.006 0.000 0.341 95 Y C 0.024 175.949 175.900 0.042 0.000 0.988 95 Y CA -1.611 56.576 58.100 0.145 0.000 1.078 95 Y CB 1.877 40.415 38.460 0.130 0.000 1.203 95 Y HN 0.427 nan 8.280 nan 0.000 0.453 96 I N 3.882 124.535 120.570 0.137 0.000 2.439 96 I HA 0.299 4.466 4.170 -0.006 0.000 0.285 96 I C -0.784 175.108 176.117 -0.376 0.000 1.021 96 I CA -0.818 60.405 61.300 -0.128 0.000 1.091 96 I CB 1.331 39.202 38.000 -0.215 0.000 1.242 96 I HN 0.487 nan 8.210 nan 0.000 0.439 97 N N 5.734 124.215 118.700 -0.366 0.000 2.419 97 N HA 0.298 5.035 4.740 -0.006 0.000 0.264 97 N C -1.177 173.888 175.510 -0.742 0.000 1.031 97 N CA -0.199 52.547 53.050 -0.505 0.000 0.951 97 N CB 0.970 39.206 38.487 -0.419 0.000 1.101 97 N HN 0.325 nan 8.380 nan 0.000 0.488 98 Y N 1.877 121.934 120.300 -0.406 0.000 2.320 98 Y HA 0.315 4.861 4.550 -0.006 0.000 0.334 98 Y C -0.403 175.196 175.900 -0.502 0.000 1.055 98 Y CA -0.452 57.462 58.100 -0.310 0.000 1.143 98 Y CB 0.755 39.160 38.460 -0.093 0.000 1.193 98 Y HN 0.365 nan 8.280 nan 0.000 0.477 99 Y N 1.424 121.710 120.300 -0.023 0.000 2.331 99 Y HA 0.234 4.781 4.550 -0.004 0.000 0.334 99 Y C -0.420 175.499 175.900 0.031 0.000 0.960 99 Y CA -1.476 56.584 58.100 -0.067 0.000 1.130 99 Y CB 1.354 39.633 38.460 -0.302 0.000 1.164 99 Y HN 0.494 nan 8.280 nan 0.000 0.458 100 D N 4.270 124.784 120.400 0.191 0.000 2.380 100 D HA 0.205 4.842 4.640 -0.006 0.000 0.230 100 D C -0.567 175.826 176.300 0.154 0.000 1.154 100 D CA -0.143 53.943 54.000 0.144 0.000 0.859 100 D CB 0.560 41.416 40.800 0.094 0.000 1.045 100 D HN 0.314 nan 8.370 nan 0.000 0.495 101 M N 2.613 122.308 119.600 0.158 0.000 2.277 101 M HA 0.228 4.705 4.480 -0.006 0.000 0.350 101 M C 0.327 176.692 176.300 0.109 0.000 1.180 101 M CA -0.711 54.680 55.300 0.151 0.000 1.103 101 M CB 0.725 33.431 32.600 0.177 0.000 1.577 101 M HN 0.282 nan 8.290 nan 0.000 0.459 102 N N 0.705 119.466 118.700 0.102 0.000 2.529 102 N HA 0.356 5.092 4.740 -0.006 0.000 0.278 102 N C 0.865 176.443 175.510 0.114 0.000 1.146 102 N CA 0.141 53.245 53.050 0.090 0.000 0.980 102 N CB 1.198 39.733 38.487 0.079 0.000 1.124 102 N HN 0.713 nan 8.380 nan 0.000 0.458 103 A N 3.011 125.900 122.820 0.115 0.000 2.024 103 A HA -0.114 4.203 4.320 -0.006 0.000 0.220 103 A C 1.944 179.647 177.584 0.198 0.000 1.164 103 A CA 1.852 53.997 52.037 0.180 0.000 0.643 103 A CB -1.054 18.040 19.000 0.157 0.000 0.806 103 A HN 0.773 nan 8.150 nan 0.000 0.451 104 A N -0.404 122.495 122.820 0.132 0.000 2.119 104 A HA -0.057 4.260 4.320 -0.006 0.000 0.217 104 A C 1.455 179.094 177.584 0.092 0.000 1.153 104 A CA 1.216 53.315 52.037 0.104 0.000 0.692 104 A CB -0.538 18.510 19.000 0.080 0.000 0.799 104 A HN 0.708 nan 8.150 nan 0.000 0.458 105 N N -0.879 117.884 118.700 0.105 0.000 2.214 105 N HA 0.244 4.981 4.740 -0.006 0.000 0.214 105 N C -1.081 174.489 175.510 0.101 0.000 1.132 105 N CA -0.174 52.927 53.050 0.085 0.000 0.856 105 N CB 1.204 39.738 38.487 0.077 0.000 1.020 105 N HN 0.135 nan 8.380 nan 0.000 0.509 106 V N 1.058 121.065 119.914 0.154 0.000 2.350 106 V HA 0.496 4.613 4.120 -0.006 0.000 0.285 106 V C 0.517 176.686 176.094 0.125 0.000 1.014 106 V CA -0.949 61.469 62.300 0.196 0.000 0.831 106 V CB 1.235 33.280 31.823 0.370 0.000 1.000 106 V HN 0.106 nan 8.190 nan 0.000 0.433 107 G N 3.245 112.084 108.800 0.066 0.000 2.400 107 G HA2 0.552 4.509 3.960 -0.006 0.000 0.301 107 G HA3 0.552 4.509 3.960 -0.006 0.000 0.301 107 G C -1.534 173.400 174.900 0.057 0.000 1.154 107 G CA -0.373 44.727 45.100 0.000 0.000 0.852 107 G HN 0.816 nan 8.290 nan 0.000 0.511 108 W N 1.939 123.069 121.300 -0.283 0.000 3.818 108 W HA 0.399 5.057 4.660 -0.003 0.000 0.283 108 W C -0.100 176.288 176.519 -0.217 0.000 1.265 108 W CA -0.883 56.315 57.345 -0.244 0.000 1.226 108 W CB 0.492 29.738 29.460 -0.356 0.000 1.281 108 W HN 0.827 nan 8.180 nan 0.000 0.539 109 N N 5.188 123.345 118.700 -0.905 0.000 2.714 109 N HA -0.304 4.433 4.740 -0.006 0.000 0.253 109 N C 0.226 175.425 175.510 -0.519 0.000 1.024 109 N CA 1.332 53.783 53.050 -0.998 0.000 0.726 109 N CB -0.707 36.622 38.487 -1.930 0.000 0.908 109 N HN 0.756 nan 8.380 nan 0.000 0.542 110 N N -1.943 116.565 118.700 -0.319 0.000 2.936 110 N HA -0.174 4.562 4.740 -0.006 0.000 0.236 110 N C -0.343 175.076 175.510 -0.151 0.000 0.930 110 N CA 1.498 54.429 53.050 -0.199 0.000 0.966 110 N CB -1.182 37.195 38.487 -0.185 0.000 1.090 110 N HN 0.595 nan 8.380 nan 0.000 0.592 111 S N -1.887 113.711 115.700 -0.170 0.000 3.121 111 S HA 0.756 5.222 4.470 -0.006 0.000 0.324 111 S C -0.388 174.138 174.600 -0.123 0.000 1.192 111 S CA 0.417 58.550 58.200 -0.111 0.000 0.937 111 S CB 1.366 64.513 63.200 -0.088 0.000 1.336 111 S HN 0.378 nan 8.310 nan 0.000 0.664 112 T N -1.058 113.432 114.554 -0.107 0.000 2.724 112 T HA 0.646 4.992 4.350 -0.006 0.000 0.274 112 T C -0.375 174.203 174.700 -0.205 0.000 0.984 112 T CA -0.386 61.625 62.100 -0.149 0.000 1.024 112 T CB 0.294 69.155 68.868 -0.012 0.000 1.320 112 T HN 0.314 nan 8.240 nan 0.000 0.555 113 F N 0.855 120.886 119.950 0.134 0.000 2.692 113 F HA 0.559 5.085 4.527 -0.003 0.000 0.303 113 F C 1.455 177.294 175.800 0.065 0.000 1.114 113 F CA -0.693 57.372 58.000 0.110 0.000 1.361 113 F CB -0.238 38.809 39.000 0.079 0.000 1.063 113 F HN 0.722 nan 8.300 nan 0.000 0.550 114 A N 0.973 123.891 122.820 0.163 0.000 2.478 114 A HA 0.565 4.882 4.320 -0.006 0.000 0.327 114 A C 0.522 178.129 177.584 0.038 0.000 1.431 114 A CA -0.190 51.906 52.037 0.097 0.000 1.014 114 A CB -0.336 18.715 19.000 0.084 0.000 1.143 114 A HN 0.459 nan 8.150 nan 0.000 0.532 115 L N 0.946 122.177 121.223 0.013 0.000 2.766 115 L HA 0.201 4.538 4.340 -0.006 0.000 0.242 115 L C 1.181 177.957 176.870 -0.157 0.000 1.136 115 L CA 0.145 54.970 54.840 -0.025 0.000 0.933 115 L CB 0.258 42.345 42.059 0.047 0.000 1.241 115 L HN 0.537 nan 8.230 nan 0.000 0.522 116 E N -1.004 119.044 120.200 -0.254 0.000 2.340 116 E HA 0.135 4.482 4.350 -0.006 0.000 0.194 116 E C 0.003 176.103 176.600 -0.833 0.000 0.996 116 E CA 0.642 56.737 56.400 -0.508 0.000 0.869 116 E CB 0.365 29.719 29.700 -0.576 0.000 0.835 116 E HN 0.269 nan 8.360 nan 0.000 0.493 117 H N -0.914 117.972 119.070 -0.307 0.000 2.895 117 H HA 0.407 4.959 4.556 -0.006 0.000 0.373 117 H C -0.235 174.780 175.328 -0.521 0.000 1.174 117 H CA -0.601 55.251 56.048 -0.327 0.000 1.144 117 H CB 1.318 31.006 29.762 -0.124 0.000 1.793 117 H HN 0.041 nan 8.280 nan 0.000 0.551 118 H N 0.000 119.161 119.070 0.151 0.000 2.539 118 H HA 0.000 4.553 4.556 -0.006 0.000 0.296 118 H CA 0.000 56.098 56.048 0.084 0.000 1.023 118 H CB 0.000 29.794 29.762 0.053 0.000 1.292 118 H HN 0.000 nan 8.280 nan 0.000 0.496