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 2p9m_1_A DATA FIRST_RESID 5 DATA SEQUENCE LKNIKVKDVX TKNVITAKRH EGVVEAFEKX LKYKISSLPV IDDENKVIGI DATA SEQUENCE VTTTDIGYNL IRDKYTLETT IGDVXTKDVI TIHEDASILE AIKKXDISXX DATA SEQUENCE XXXIINQLPV VDKNNKLVGI ISDGDIIRTI SKI 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 5 L HA 0.000 nan 4.340 nan 0.000 0.249 5 L C 0.000 176.873 176.870 0.006 0.000 1.165 5 L CA 0.000 54.843 54.840 0.005 0.000 0.813 5 L CB 0.000 42.062 42.059 0.005 0.000 0.961 6 K N 0.312 120.715 120.400 0.005 0.000 2.044 6 K HA -0.128 4.192 4.320 0.000 0.000 0.210 6 K C 0.893 177.497 176.600 0.007 0.000 1.049 6 K CA 2.106 58.396 56.287 0.005 0.000 0.927 6 K CB -0.370 32.132 32.500 0.004 0.000 0.713 6 K HN 0.227 nan 8.250 nan 0.000 0.443 7 N N 0.811 119.514 118.700 0.006 0.000 2.501 7 N HA 0.124 4.865 4.740 0.000 0.000 0.195 7 N C -0.254 175.261 175.510 0.008 0.000 1.213 7 N CA 0.514 53.568 53.050 0.006 0.000 0.864 7 N CB 0.029 38.519 38.487 0.005 0.000 0.999 7 N HN 0.314 nan 8.380 nan 0.000 0.454 8 I N 0.894 121.469 120.570 0.008 0.000 2.362 8 I HA 0.214 4.385 4.170 0.000 0.000 0.289 8 I C 0.005 176.129 176.117 0.012 0.000 0.994 8 I CA -0.649 60.656 61.300 0.009 0.000 1.158 8 I CB 1.454 39.458 38.000 0.007 0.000 1.315 8 I HN -0.306 nan 8.210 nan 0.000 0.451 9 K N 4.084 124.493 120.400 0.014 0.000 2.123 9 K HA 0.400 4.720 4.320 0.000 0.000 0.248 9 K C 0.803 177.413 176.600 0.016 0.000 0.969 9 K CA -0.871 55.429 56.287 0.021 0.000 0.882 9 K CB 2.343 34.860 32.500 0.029 0.000 1.080 9 K HN 0.257 nan 8.250 nan 0.000 0.441 10 V N 2.179 122.105 119.914 0.020 0.000 2.370 10 V HA -0.331 3.789 4.120 0.000 0.000 0.252 10 V C 2.125 178.217 176.094 -0.004 0.000 1.068 10 V CA 2.125 64.431 62.300 0.009 0.000 1.061 10 V CB -0.819 31.010 31.823 0.011 0.000 0.656 10 V HN 0.808 nan 8.190 nan 0.000 0.455 11 K N -0.083 120.313 120.400 -0.008 0.000 2.283 11 K HA -0.167 4.154 4.320 0.000 0.000 0.202 11 K C 1.331 177.925 176.600 -0.011 0.000 1.048 11 K CA 1.732 58.008 56.287 -0.018 0.000 0.948 11 K CB -0.383 32.103 32.500 -0.025 0.000 0.742 11 K HN 0.426 nan 8.250 nan 0.000 0.458 12 D N 1.639 122.036 120.400 -0.004 0.000 2.347 12 D HA -0.039 4.601 4.640 0.000 0.000 0.215 12 D C 1.170 177.468 176.300 -0.003 0.000 0.976 12 D CA 0.790 54.789 54.000 -0.002 0.000 0.884 12 D CB 0.197 40.997 40.800 0.001 0.000 0.915 12 D HN 0.288 nan 8.370 nan 0.000 0.526 16 K N 1.345 121.734 120.400 -0.018 0.000 2.139 16 K HA 0.262 4.582 4.320 0.000 0.000 0.217 16 K C 0.939 177.524 176.600 -0.024 0.000 1.025 16 K CA 0.079 56.353 56.287 -0.022 0.000 0.947 16 K CB 0.036 32.523 32.500 -0.021 0.000 0.897 16 K HN 0.375 nan 8.250 nan 0.000 0.457 17 N N 1.623 120.308 118.700 -0.025 0.000 3.124 17 N HA 0.047 4.787 4.740 0.000 0.000 0.284 17 N C -1.147 174.344 175.510 -0.032 0.000 1.209 17 N CA -0.340 52.693 53.050 -0.029 0.000 1.149 17 N CB -0.106 38.364 38.487 -0.029 0.000 1.434 17 N HN 0.077 nan 8.380 nan 0.000 0.529 18 V N 0.375 120.272 119.914 -0.029 0.000 2.732 18 V HA 0.447 4.567 4.120 0.000 0.000 0.297 18 V C 0.821 176.895 176.094 -0.033 0.000 1.060 18 V CA -0.960 61.323 62.300 -0.028 0.000 1.038 18 V CB 0.698 32.509 31.823 -0.020 0.000 1.003 18 V HN 0.191 nan 8.190 nan 0.000 0.481 19 I N 4.395 124.943 120.570 -0.037 0.000 2.556 19 I HA 0.400 4.571 4.170 0.000 0.000 0.284 19 I C 0.894 176.997 176.117 -0.023 0.000 1.114 19 I CA 0.627 61.902 61.300 -0.042 0.000 1.418 19 I CB 1.153 39.118 38.000 -0.059 0.000 1.394 19 I HN 1.054 nan 8.210 nan 0.000 0.552 20 T N 2.776 117.317 114.554 -0.022 0.000 2.916 20 T HA 0.882 5.232 4.350 0.000 0.000 0.292 20 T C -0.587 174.108 174.700 -0.009 0.000 1.064 20 T CA -0.900 61.192 62.100 -0.013 0.000 1.011 20 T CB 2.011 70.869 68.868 -0.017 0.000 1.152 20 T HN 0.661 nan 8.240 nan 0.000 0.510 21 A N 1.239 124.056 122.820 -0.004 0.000 2.384 21 A HA 0.854 5.174 4.320 0.000 0.000 0.312 21 A C -0.521 177.057 177.584 -0.010 0.000 1.113 21 A CA -0.959 51.078 52.037 -0.001 0.000 0.779 21 A CB 1.314 20.319 19.000 0.009 0.000 1.307 21 A HN 0.707 nan 8.150 nan 0.000 0.436 22 K N 0.316 120.711 120.400 -0.009 0.000 2.166 22 K HA 0.275 4.595 4.320 0.000 0.000 0.245 22 K C 1.268 177.853 176.600 -0.024 0.000 0.967 22 K CA -0.622 55.647 56.287 -0.030 0.000 0.863 22 K CB 1.590 34.068 32.500 -0.037 0.000 1.107 22 K HN 0.844 nan 8.250 nan 0.000 0.436 23 R N 0.902 121.363 120.500 -0.065 0.000 2.159 23 R HA -0.141 4.199 4.340 0.000 0.000 0.237 23 R C 1.151 177.488 176.300 0.062 0.000 1.131 23 R CA 1.713 57.791 56.100 -0.037 0.000 0.982 23 R CB -0.399 29.851 30.300 -0.084 0.000 0.868 23 R HN 0.616 nan 8.270 nan 0.000 0.453 24 H N 0.981 120.045 119.070 -0.011 0.000 2.462 24 H HA -0.002 4.554 4.556 0.000 0.000 0.292 24 H C 0.252 175.572 175.328 -0.013 0.000 1.049 24 H CA 0.468 56.510 56.048 -0.011 0.000 1.334 24 H CB 0.190 29.948 29.762 -0.007 0.000 1.404 24 H HN 0.481 nan 8.280 nan 0.000 0.544 25 E N 1.333 121.599 120.200 0.109 0.000 2.374 25 E HA 0.180 4.530 4.350 0.000 0.000 0.260 25 E C 0.300 176.912 176.600 0.021 0.000 1.101 25 E CA -0.542 55.891 56.400 0.054 0.000 0.907 25 E CB 0.986 30.711 29.700 0.042 0.000 1.014 25 E HN 0.150 nan 8.360 nan 0.000 0.427 26 G N 0.710 109.516 108.800 0.011 0.000 2.340 26 G HA2 0.065 4.025 3.960 0.000 0.000 0.245 26 G HA3 0.065 4.025 3.960 0.000 0.000 0.245 26 G C 0.620 175.509 174.900 -0.020 0.000 1.294 26 G CA -0.415 44.680 45.100 -0.010 0.000 0.896 26 G HN 0.419 nan 8.290 nan 0.000 0.522 27 V N 3.385 123.250 119.914 -0.081 0.000 2.427 27 V HA -0.152 3.968 4.120 0.000 0.000 0.248 27 V C 2.734 178.815 176.094 -0.021 0.000 1.051 27 V CA 2.039 64.269 62.300 -0.116 0.000 1.048 27 V CB -0.283 31.329 31.823 -0.352 0.000 0.666 27 V HN 0.518 nan 8.190 nan 0.000 0.456 28 V N 0.682 120.596 119.914 -0.002 0.000 2.261 28 V HA -0.291 3.829 4.120 0.000 0.000 0.246 28 V C 2.438 178.623 176.094 0.152 0.000 1.047 28 V CA 2.585 64.948 62.300 0.106 0.000 1.015 28 V CB -0.995 30.882 31.823 0.089 0.000 0.642 28 V HN 0.671 nan 8.190 nan 0.000 0.446 29 E N 0.875 121.129 120.200 0.090 0.000 2.097 29 E HA -0.257 4.093 4.350 0.000 0.000 0.196 29 E C 2.272 178.925 176.600 0.088 0.000 1.000 29 E CA 1.478 57.926 56.400 0.080 0.000 0.804 29 E CB -0.461 29.270 29.700 0.052 0.000 0.740 29 E HN 0.618 nan 8.360 nan 0.000 0.454 30 A N 1.239 124.114 122.820 0.090 0.000 1.877 30 A HA -0.191 4.129 4.320 0.000 0.000 0.216 30 A C 2.032 179.691 177.584 0.124 0.000 1.186 30 A CA 1.263 53.355 52.037 0.091 0.000 0.620 30 A CB -0.796 18.247 19.000 0.073 0.000 0.822 30 A HN 0.337 nan 8.150 nan 0.000 0.443 31 F N 1.185 121.154 119.950 0.031 0.000 2.095 31 F HA -0.204 4.323 4.527 0.000 0.000 0.298 31 F C 2.176 178.001 175.800 0.042 0.000 1.104 31 F CA 2.313 60.341 58.000 0.047 0.000 1.232 31 F CB -0.394 38.645 39.000 0.065 0.000 0.987 31 F HN 0.396 nan 8.300 nan 0.000 0.475 32 E N 0.352 120.556 120.200 0.006 0.000 2.085 32 E HA -0.218 4.132 4.350 0.000 0.000 0.194 32 E C 1.252 177.787 176.600 -0.109 0.000 0.994 32 E CA 0.992 57.337 56.400 -0.093 0.000 0.801 32 E CB -0.231 29.483 29.700 0.022 0.000 0.743 32 E HN 0.343 nan 8.360 nan 0.000 0.453 36 K N 0.738 120.974 120.400 -0.273 0.000 2.152 36 K HA -0.129 4.191 4.320 0.000 0.000 0.206 36 K C 1.366 177.628 176.600 -0.562 0.000 1.048 36 K CA 2.021 58.039 56.287 -0.447 0.000 0.933 36 K CB -0.004 32.139 32.500 -0.595 0.000 0.721 36 K HN 0.310 nan 8.250 nan 0.000 0.447 37 Y N 0.264 120.526 120.300 -0.062 0.000 2.467 37 Y HA 0.263 4.813 4.550 0.000 0.000 0.250 37 Y C -0.272 175.603 175.900 -0.041 0.000 1.155 37 Y CA -0.210 57.864 58.100 -0.044 0.000 1.249 37 Y CB 0.554 38.993 38.460 -0.036 0.000 1.146 37 Y HN -0.044 nan 8.280 nan 0.000 0.524 38 K N 0.273 120.689 120.400 0.026 0.000 3.071 38 K HA -0.213 4.107 4.320 0.000 0.000 0.265 38 K C -0.603 176.016 176.600 0.032 0.000 1.060 38 K CA 0.496 56.790 56.287 0.011 0.000 0.767 38 K CB -2.119 30.389 32.500 0.012 0.000 1.241 38 K HN 0.323 nan 8.250 nan 0.000 0.486 39 I N 0.305 120.901 120.570 0.042 0.000 2.532 39 I HA 0.025 4.195 4.170 0.000 0.000 0.292 39 I C 1.630 177.759 176.117 0.020 0.000 1.014 39 I CA 0.118 61.439 61.300 0.036 0.000 1.340 39 I CB 1.582 39.611 38.000 0.048 0.000 1.422 39 I HN 0.232 nan 8.210 nan 0.000 0.528 40 S N 1.655 117.369 115.700 0.025 0.000 2.514 40 S HA 0.159 4.629 4.470 0.000 0.000 0.223 40 S C 0.537 175.163 174.600 0.043 0.000 1.046 40 S CA 0.005 58.224 58.200 0.032 0.000 0.914 40 S CB 0.163 63.380 63.200 0.028 0.000 0.807 40 S HN 0.722 nan 8.310 nan 0.000 0.497 41 S N 0.523 116.245 115.700 0.036 0.000 2.595 41 S HA 0.749 5.219 4.470 0.000 0.000 0.281 41 S C -1.317 173.302 174.600 0.033 0.000 1.117 41 S CA -0.956 57.268 58.200 0.040 0.000 0.873 41 S CB 1.398 64.618 63.200 0.033 0.000 1.108 41 S HN 0.279 nan 8.310 nan 0.000 0.477 42 L N 1.917 123.162 121.223 0.036 0.000 2.353 42 L HA 0.483 4.823 4.340 0.000 0.000 0.270 42 L C -2.649 174.232 176.870 0.017 0.000 1.003 42 L CA -2.221 52.634 54.840 0.024 0.000 0.862 42 L CB 2.011 44.088 42.059 0.030 0.000 1.221 42 L HN 0.479 nan 8.230 nan 0.000 0.430 43 P HA 0.036 nan 4.420 nan 0.000 0.267 43 P C -0.680 176.619 177.300 -0.000 0.000 1.200 43 P CA -0.064 63.038 63.100 0.003 0.000 0.772 43 P CB 0.868 32.566 31.700 -0.003 0.000 0.855 44 V N 4.299 124.212 119.914 -0.002 0.000 2.435 44 V HA 0.499 4.619 4.120 0.000 0.000 0.290 44 V C 0.528 176.612 176.094 -0.016 0.000 1.030 44 V CA -0.500 61.795 62.300 -0.009 0.000 0.881 44 V CB 1.026 32.844 31.823 -0.007 0.000 0.983 44 V HN 0.409 nan 8.190 nan 0.000 0.445 45 I N 0.783 121.339 120.570 -0.024 0.000 2.846 45 I HA 0.830 5.001 4.170 0.000 0.000 0.307 45 I C -0.496 175.596 176.117 -0.042 0.000 1.053 45 I CA -0.906 60.377 61.300 -0.028 0.000 1.050 45 I CB 2.240 40.225 38.000 -0.025 0.000 1.239 45 I HN 0.621 nan 8.210 nan 0.000 0.439 46 D N 1.354 121.729 120.400 -0.041 0.000 2.506 46 D HA 0.186 4.826 4.640 0.000 0.000 0.272 46 D C 0.216 176.489 176.300 -0.045 0.000 1.214 46 D CA -0.340 53.628 54.000 -0.053 0.000 1.067 46 D CB 0.415 41.187 40.800 -0.046 0.000 1.117 46 D HN 0.527 nan 8.370 nan 0.000 0.578 47 D N -0.996 119.377 120.400 -0.046 0.000 2.310 47 D HA -0.088 4.552 4.640 0.000 0.000 0.212 47 D C 1.017 177.302 176.300 -0.024 0.000 0.965 47 D CA 0.685 54.665 54.000 -0.034 0.000 0.879 47 D CB 0.052 40.834 40.800 -0.031 0.000 0.921 47 D HN 0.432 nan 8.370 nan 0.000 0.510 48 E N 0.292 120.478 120.200 -0.023 0.000 2.489 48 E HA -0.033 4.318 4.350 0.000 0.000 0.193 48 E C 0.286 176.876 176.600 -0.018 0.000 1.057 48 E CA -0.056 56.333 56.400 -0.018 0.000 0.866 48 E CB 0.077 29.768 29.700 -0.015 0.000 0.916 48 E HN 0.134 nan 8.360 nan 0.000 0.500 49 N N 1.147 119.835 118.700 -0.021 0.000 2.800 49 N HA -0.176 4.564 4.740 0.000 0.000 0.250 49 N C -0.793 174.705 175.510 -0.019 0.000 1.078 49 N CA 0.775 53.813 53.050 -0.021 0.000 0.804 49 N CB -1.105 37.370 38.487 -0.020 0.000 1.135 49 N HN 0.060 nan 8.380 nan 0.000 0.565 50 K N -0.221 120.168 120.400 -0.018 0.000 2.202 50 K HA 0.390 4.710 4.320 0.000 0.000 0.264 50 K C -0.118 176.473 176.600 -0.015 0.000 1.010 50 K CA -0.547 55.731 56.287 -0.014 0.000 0.940 50 K CB 1.198 33.691 32.500 -0.011 0.000 0.983 50 K HN -0.044 nan 8.250 nan 0.000 0.475 51 V N 4.418 124.325 119.914 -0.011 0.000 2.455 51 V HA 0.081 4.201 4.120 0.000 0.000 0.273 51 V C 0.861 176.951 176.094 -0.008 0.000 1.045 51 V CA 0.248 62.542 62.300 -0.010 0.000 0.976 51 V CB 0.651 32.470 31.823 -0.006 0.000 0.993 51 V HN 0.686 nan 8.190 nan 0.000 0.475 52 I N 3.444 124.008 120.570 -0.010 0.000 4.227 52 I HA 0.477 4.647 4.170 0.000 0.000 0.334 52 I C 0.978 177.092 176.117 -0.004 0.000 1.341 52 I CA 0.473 61.767 61.300 -0.009 0.000 1.123 52 I CB 0.684 38.673 38.000 -0.018 0.000 1.097 52 I HN 0.795 nan 8.210 nan 0.000 0.399 53 G N 1.225 110.024 108.800 -0.001 0.000 2.315 53 G HA2 0.426 4.387 3.960 0.000 0.000 0.294 53 G HA3 0.426 4.387 3.960 0.000 0.000 0.294 53 G C -2.020 172.884 174.900 0.007 0.000 1.300 53 G CA -0.469 44.634 45.100 0.005 0.000 0.843 53 G HN -0.059 nan 8.290 nan 0.000 0.527 54 I N -0.241 120.337 120.570 0.014 0.000 2.775 54 I HA 0.647 4.817 4.170 0.000 0.000 0.295 54 I C -0.840 175.295 176.117 0.030 0.000 1.287 54 I CA -1.173 60.139 61.300 0.019 0.000 1.029 54 I CB 2.205 40.216 38.000 0.018 0.000 1.282 54 I HN 0.848 nan 8.210 nan 0.000 0.426 55 V N 2.329 122.266 119.914 0.038 0.000 2.769 55 V HA 0.884 5.004 4.120 0.000 0.000 0.312 55 V C -0.260 175.877 176.094 0.072 0.000 1.061 55 V CA -0.294 62.041 62.300 0.059 0.000 0.931 55 V CB 1.391 33.249 31.823 0.059 0.000 1.010 55 V HN 0.825 nan 8.190 nan 0.000 0.433 56 T N -1.636 112.975 114.554 0.095 0.000 2.916 56 T HA 0.466 4.816 4.350 0.000 0.000 0.292 56 T C 1.078 175.879 174.700 0.168 0.000 1.055 56 T CA 0.197 62.360 62.100 0.105 0.000 1.009 56 T CB 1.595 70.510 68.868 0.079 0.000 1.118 56 T HN 1.275 nan 8.240 nan 0.000 0.497 57 T N -0.524 114.137 114.554 0.177 0.000 2.746 57 T HA -0.130 4.220 4.350 0.000 0.000 0.267 57 T C 1.863 176.745 174.700 0.304 0.000 1.039 57 T CA 2.008 64.285 62.100 0.295 0.000 1.142 57 T CB -1.520 67.452 68.868 0.172 0.000 0.866 57 T HN 0.698 nan 8.240 nan 0.000 0.444 58 T N 2.057 116.721 114.554 0.182 0.000 2.635 58 T HA -0.158 4.192 4.350 0.000 0.000 0.267 58 T C 1.768 176.556 174.700 0.145 0.000 1.040 58 T CA 1.803 63.988 62.100 0.141 0.000 1.156 58 T CB -0.619 68.293 68.868 0.074 0.000 0.863 58 T HN 0.497 nan 8.240 nan 0.000 0.430 59 D N 0.501 120.980 120.400 0.131 0.000 2.103 59 D HA -0.010 4.630 4.640 0.000 0.000 0.199 59 D C 2.274 178.693 176.300 0.198 0.000 0.978 59 D CA 0.674 54.762 54.000 0.146 0.000 0.829 59 D CB -0.103 40.761 40.800 0.107 0.000 0.981 59 D HN 0.181 nan 8.370 nan 0.000 0.464 60 I N 1.641 122.331 120.570 0.198 0.000 2.163 60 I HA -0.179 3.991 4.170 0.000 0.000 0.243 60 I C 2.692 178.796 176.117 -0.022 0.000 1.085 60 I CA 1.213 62.636 61.300 0.206 0.000 1.347 60 I CB -1.714 36.418 38.000 0.220 0.000 1.044 60 I HN -0.021 nan 8.210 nan 0.000 0.408 61 G N -0.244 108.497 108.800 -0.098 0.000 2.476 61 G HA2 -0.366 3.594 3.960 0.000 0.000 0.218 61 G HA3 -0.366 3.594 3.960 0.000 0.000 0.218 61 G C 1.812 176.649 174.900 -0.104 0.000 1.164 61 G CA 1.140 46.087 45.100 -0.256 0.000 0.768 61 G HN 0.440 nan 8.290 nan 0.000 0.560 62 Y N 1.912 122.158 120.300 -0.090 0.000 2.165 62 Y HA -0.115 4.435 4.550 0.000 0.000 0.286 62 Y C 2.556 178.360 175.900 -0.160 0.000 1.155 62 Y CA 2.110 60.157 58.100 -0.089 0.000 1.164 62 Y CB -0.114 38.321 38.460 -0.041 0.000 0.978 62 Y HN 0.168 nan 8.280 nan 0.000 0.513 63 N N 0.097 118.634 118.700 -0.273 0.000 2.376 63 N HA -0.099 4.641 4.740 0.000 0.000 0.177 63 N C 1.834 176.927 175.510 -0.695 0.000 1.024 63 N CA 1.010 53.722 53.050 -0.563 0.000 0.893 63 N CB -0.231 37.918 38.487 -0.563 0.000 0.980 63 N HN 0.408 nan 8.380 nan 0.000 0.439 64 L N 1.311 122.204 121.223 -0.550 0.000 1.994 64 L HA 0.009 4.349 4.340 0.000 0.000 0.208 64 L C 2.065 178.747 176.870 -0.314 0.000 1.071 64 L CA 1.158 55.750 54.840 -0.413 0.000 0.745 64 L CB -0.309 41.526 42.059 -0.373 0.000 0.892 64 L HN 0.003 nan 8.230 nan 0.000 0.431 65 I N -0.759 119.640 120.570 -0.284 0.000 2.916 65 I HA -0.203 3.967 4.170 0.000 0.000 0.267 65 I C 1.737 177.721 176.117 -0.221 0.000 1.263 65 I CA 0.848 62.028 61.300 -0.200 0.000 1.471 65 I CB -0.101 37.817 38.000 -0.137 0.000 1.089 65 I HN 0.190 nan 8.210 nan 0.000 0.468 66 R N 0.462 120.773 120.500 -0.315 0.000 2.391 66 R HA 0.021 4.361 4.340 0.000 0.000 0.249 66 R C -0.013 176.136 176.300 -0.251 0.000 0.957 66 R CA 0.069 55.989 56.100 -0.300 0.000 1.093 66 R CB -0.011 30.042 30.300 -0.411 0.000 1.156 66 R HN 0.185 nan 8.270 nan 0.000 0.526 67 D N 0.197 120.463 120.400 -0.223 0.000 2.983 67 D HA -0.210 4.431 4.640 0.000 0.000 0.225 67 D C 0.107 176.304 176.300 -0.171 0.000 1.174 67 D CA 1.266 55.170 54.000 -0.160 0.000 0.831 67 D CB -0.493 40.244 40.800 -0.106 0.000 1.104 67 D HN 0.373 nan 8.370 nan 0.000 0.421 68 K N -0.786 119.434 120.400 -0.301 0.000 2.444 68 K HA 0.008 4.328 4.320 0.000 0.000 0.193 68 K C 0.144 176.647 176.600 -0.162 0.000 1.024 68 K CA 0.387 56.507 56.287 -0.279 0.000 1.077 68 K CB 0.460 32.736 32.500 -0.374 0.000 0.833 68 K HN 0.178 nan 8.250 nan 0.000 0.517 69 Y N 0.126 120.388 120.300 -0.063 0.000 2.524 69 Y HA 0.280 4.830 4.550 0.000 0.000 0.344 69 Y C 0.739 176.618 175.900 -0.034 0.000 1.012 69 Y CA -1.864 56.208 58.100 -0.046 0.000 1.068 69 Y CB 1.586 40.012 38.460 -0.056 0.000 1.249 69 Y HN -0.130 nan 8.280 nan 0.000 0.468 70 T N -1.654 112.997 114.554 0.162 0.000 2.907 70 T HA 0.359 4.709 4.350 0.000 0.000 0.290 70 T C 0.423 175.153 174.700 0.051 0.000 1.066 70 T CA -0.724 61.422 62.100 0.078 0.000 1.012 70 T CB 1.167 70.064 68.868 0.048 0.000 1.184 70 T HN 0.398 nan 8.240 nan 0.000 0.522 71 L N 0.965 122.209 121.223 0.035 0.000 2.261 71 L HA 0.025 4.365 4.340 0.000 0.000 0.216 71 L C 2.512 179.387 176.870 0.008 0.000 1.114 71 L CA 1.728 56.582 54.840 0.023 0.000 0.777 71 L CB -0.803 41.268 42.059 0.021 0.000 0.910 71 L HN 0.759 nan 8.230 nan 0.000 0.440 72 E N -1.157 119.047 120.200 0.006 0.000 2.170 72 E HA -0.039 4.311 4.350 0.000 0.000 0.191 72 E C 0.917 177.507 176.600 -0.017 0.000 0.981 72 E CA 0.745 57.142 56.400 -0.005 0.000 0.830 72 E CB -0.665 29.032 29.700 -0.005 0.000 0.775 72 E HN 0.570 nan 8.360 nan 0.000 0.470 73 T N 1.801 116.342 114.554 -0.021 0.000 2.908 73 T HA 0.115 4.465 4.350 0.000 0.000 0.301 73 T C 0.511 175.156 174.700 -0.092 0.000 1.019 73 T CA -0.179 61.888 62.100 -0.055 0.000 1.152 73 T CB 0.674 69.502 68.868 -0.066 0.000 0.966 73 T HN 0.098 nan 8.240 nan 0.000 0.540 74 T N 1.364 115.876 114.554 -0.070 0.000 2.912 74 T HA 0.443 4.793 4.350 0.000 0.000 0.280 74 T C 1.651 176.306 174.700 -0.076 0.000 0.989 74 T CA -1.259 60.813 62.100 -0.047 0.000 0.995 74 T CB 0.705 69.578 68.868 0.009 0.000 1.077 74 T HN 0.384 nan 8.240 nan 0.000 0.531 75 I N 1.209 121.753 120.570 -0.043 0.000 2.208 75 I HA -0.075 4.095 4.170 0.000 0.000 0.245 75 I C 2.821 178.921 176.117 -0.028 0.000 1.097 75 I CA 1.976 63.249 61.300 -0.044 0.000 1.363 75 I CB -1.984 36.009 38.000 -0.013 0.000 1.051 75 I HN 0.978 nan 8.210 nan 0.000 0.413 76 G N 0.650 109.450 108.800 -0.001 0.000 2.450 76 G HA2 -0.245 3.715 3.960 0.000 0.000 0.220 76 G HA3 -0.245 3.715 3.960 0.000 0.000 0.220 76 G C 1.307 176.212 174.900 0.007 0.000 1.130 76 G CA 0.719 45.825 45.100 0.010 0.000 0.760 76 G HN 0.331 nan 8.290 nan 0.000 0.557 77 D N 0.029 120.426 120.400 -0.004 0.000 2.117 77 D HA -0.048 4.592 4.640 0.000 0.000 0.197 77 D C 1.887 178.192 176.300 0.008 0.000 0.987 77 D CA 1.366 55.366 54.000 0.001 0.000 0.829 77 D CB -0.242 40.553 40.800 -0.010 0.000 0.961 77 D HN 0.369 nan 8.370 nan 0.000 0.460 81 K N 0.199 120.609 120.400 0.018 0.000 2.296 81 K HA 0.080 4.400 4.320 0.000 0.000 0.200 81 K C 0.268 176.874 176.600 0.011 0.000 1.048 81 K CA 0.700 56.995 56.287 0.013 0.000 0.966 81 K CB 0.289 32.797 32.500 0.013 0.000 0.754 81 K HN 0.422 nan 8.250 nan 0.000 0.466 82 D N 1.052 121.459 120.400 0.012 0.000 3.133 82 D HA 0.013 4.653 4.640 0.000 0.000 0.288 82 D C -0.990 175.316 176.300 0.010 0.000 1.346 82 D CA -0.065 53.941 54.000 0.010 0.000 0.934 82 D CB 0.595 41.400 40.800 0.009 0.000 1.042 82 D HN -0.149 nan 8.370 nan 0.000 0.506 83 V N 2.214 122.134 119.914 0.010 0.000 2.458 83 V HA -0.035 4.085 4.120 0.000 0.000 0.287 83 V C 0.212 176.311 176.094 0.010 0.000 1.009 83 V CA -0.222 62.084 62.300 0.010 0.000 1.091 83 V CB -0.109 31.719 31.823 0.009 0.000 0.960 83 V HN 0.136 nan 8.190 nan 0.000 0.476 84 I N 7.196 127.772 120.570 0.010 0.000 2.598 84 I HA 0.221 4.391 4.170 0.000 0.000 0.284 84 I C 0.723 176.847 176.117 0.012 0.000 1.140 84 I CA 0.710 62.017 61.300 0.011 0.000 1.420 84 I CB 0.448 38.454 38.000 0.010 0.000 1.387 84 I HN 0.844 nan 8.210 nan 0.000 0.553 85 T N 5.017 119.580 114.554 0.015 0.000 2.901 85 T HA 0.788 5.138 4.350 0.000 0.000 0.293 85 T C -0.597 174.118 174.700 0.025 0.000 1.084 85 T CA -0.768 61.341 62.100 0.016 0.000 1.008 85 T CB 2.464 71.340 68.868 0.013 0.000 1.170 85 T HN 0.444 nan 8.240 nan 0.000 0.509 86 I N 0.800 121.387 120.570 0.027 0.000 2.689 86 I HA 0.437 4.607 4.170 0.000 0.000 0.299 86 I C -0.535 175.619 176.117 0.062 0.000 1.059 86 I CA -1.113 60.216 61.300 0.047 0.000 1.055 86 I CB 2.014 40.035 38.000 0.035 0.000 1.243 86 I HN 0.908 nan 8.210 nan 0.000 0.425 87 H N 5.702 124.771 119.070 -0.001 0.000 2.562 87 H HA 0.138 4.695 4.556 0.000 0.000 0.352 87 H C 0.522 175.849 175.328 -0.002 0.000 1.125 87 H CA 0.372 56.419 56.048 -0.002 0.000 1.379 87 H CB 1.513 31.274 29.762 -0.002 0.000 1.464 87 H HN 0.799 nan 8.280 nan 0.000 0.563 88 E N 2.677 122.578 120.200 -0.499 0.000 2.118 88 E HA -0.205 4.145 4.350 0.000 0.000 0.195 88 E C 0.330 176.924 176.600 -0.010 0.000 0.992 88 E CA 1.478 57.738 56.400 -0.233 0.000 0.804 88 E CB 0.118 29.658 29.700 -0.266 0.000 0.741 88 E HN 0.553 nan 8.360 nan 0.000 0.458 89 D N 1.098 121.644 120.400 0.243 0.000 2.355 89 D HA 0.149 4.789 4.640 0.000 0.000 0.218 89 D C 0.465 176.877 176.300 0.187 0.000 1.004 89 D CA 0.582 54.745 54.000 0.272 0.000 0.880 89 D CB 0.141 41.141 40.800 0.333 0.000 0.911 89 D HN 0.287 nan 8.370 nan 0.000 0.528 90 A N 1.003 123.950 122.820 0.211 0.000 2.448 90 A HA 0.277 4.597 4.320 0.000 0.000 0.239 90 A C 0.889 178.507 177.584 0.057 0.000 1.080 90 A CA -0.165 51.930 52.037 0.097 0.000 0.779 90 A CB 0.301 19.357 19.000 0.093 0.000 1.026 90 A HN 0.176 nan 8.150 nan 0.000 0.499 91 S N 0.980 116.700 115.700 0.034 0.000 2.632 91 S HA 0.379 4.849 4.470 0.000 0.000 0.271 91 S C 1.138 175.750 174.600 0.020 0.000 1.260 91 S CA -0.651 57.562 58.200 0.023 0.000 1.010 91 S CB 0.480 63.689 63.200 0.015 0.000 0.965 91 S HN 0.449 nan 8.310 nan 0.000 0.534 92 I N 1.199 121.778 120.570 0.015 0.000 2.151 92 I HA -0.134 4.036 4.170 0.000 0.000 0.243 92 I C 2.346 178.470 176.117 0.010 0.000 1.080 92 I CA 1.155 62.462 61.300 0.012 0.000 1.339 92 I CB -1.677 36.328 38.000 0.009 0.000 1.039 92 I HN 0.771 nan 8.210 nan 0.000 0.409 93 L N 1.058 122.286 121.223 0.009 0.000 2.043 93 L HA -0.226 4.114 4.340 0.000 0.000 0.212 93 L C 2.469 179.344 176.870 0.008 0.000 1.075 93 L CA 1.832 56.677 54.840 0.007 0.000 0.752 93 L CB -0.595 41.467 42.059 0.005 0.000 0.891 93 L HN 0.268 nan 8.230 nan 0.000 0.432 94 E N -0.437 119.769 120.200 0.010 0.000 2.070 94 E HA -0.300 4.050 4.350 0.000 0.000 0.197 94 E C 2.172 178.780 176.600 0.014 0.000 1.004 94 E CA 1.323 57.730 56.400 0.012 0.000 0.805 94 E CB -0.408 29.302 29.700 0.016 0.000 0.744 94 E HN 0.696 nan 8.360 nan 0.000 0.451 95 A N 1.324 124.153 122.820 0.015 0.000 1.883 95 A HA -0.213 4.107 4.320 0.000 0.000 0.217 95 A C 2.215 179.805 177.584 0.010 0.000 1.186 95 A CA 1.366 53.411 52.037 0.014 0.000 0.624 95 A CB -0.741 18.267 19.000 0.013 0.000 0.822 95 A HN 0.161 nan 8.150 nan 0.000 0.444 96 I N -0.385 120.190 120.570 0.008 0.000 2.151 96 I HA -0.321 3.850 4.170 0.000 0.000 0.243 96 I C 2.492 178.613 176.117 0.006 0.000 1.080 96 I CA 1.720 63.024 61.300 0.006 0.000 1.339 96 I CB -0.280 37.723 38.000 0.005 0.000 1.039 96 I HN 0.270 nan 8.210 nan 0.000 0.409 97 K N 0.655 121.058 120.400 0.006 0.000 2.097 97 K HA -0.135 4.185 4.320 0.000 0.000 0.206 97 K C 1.297 177.900 176.600 0.005 0.000 1.049 97 K CA 0.781 57.071 56.287 0.005 0.000 0.933 97 K CB -0.202 32.301 32.500 0.004 0.000 0.717 97 K HN 0.185 nan 8.250 nan 0.000 0.442 101 I N -0.085 120.486 120.570 0.001 0.000 2.330 101 I HA 0.685 4.855 4.170 0.000 0.000 0.286 101 I C 0.057 176.174 176.117 -0.001 0.000 1.025 101 I CA -0.463 60.837 61.300 0.001 0.000 1.197 101 I CB 1.343 39.345 38.000 0.002 0.000 1.358 101 I HN -0.040 nan 8.210 nan 0.000 0.467 109 I N 3.003 123.572 120.570 -0.002 0.000 2.359 109 I HA 0.350 4.520 4.170 0.000 0.000 0.294 109 I C 0.371 176.490 176.117 0.004 0.000 0.987 109 I CA -0.299 61.002 61.300 0.002 0.000 1.225 109 I CB 0.732 38.735 38.000 0.004 0.000 1.366 109 I HN 0.583 nan 8.210 nan 0.000 0.466 110 N N 3.956 122.660 118.700 0.006 0.000 2.392 110 N HA 0.029 4.769 4.740 0.000 0.000 0.177 110 N C -0.196 175.319 175.510 0.009 0.000 1.066 110 N CA 0.349 53.404 53.050 0.008 0.000 0.895 110 N CB 0.658 39.152 38.487 0.011 0.000 0.988 110 N HN 0.627 nan 8.380 nan 0.000 0.457 111 Q N 0.084 119.890 119.800 0.010 0.000 2.284 111 Q HA 0.505 4.845 4.340 0.000 0.000 0.269 111 Q C -1.305 174.700 176.000 0.009 0.000 1.026 111 Q CA -0.196 55.613 55.803 0.009 0.000 0.831 111 Q CB 2.628 31.373 28.738 0.012 0.000 1.322 111 Q HN 0.005 nan 8.270 nan 0.000 0.419 112 L N 2.686 123.913 121.223 0.007 0.000 2.322 112 L HA 0.659 4.999 4.340 0.000 0.000 0.281 112 L C -2.315 174.557 176.870 0.003 0.000 1.014 112 L CA -2.265 52.579 54.840 0.007 0.000 0.815 112 L CB 1.375 43.439 42.059 0.008 0.000 1.247 112 L HN 0.336 nan 8.230 nan 0.000 0.421 113 P HA 0.046 nan 4.420 nan 0.000 0.267 113 P C -0.823 176.473 177.300 -0.008 0.000 1.205 113 P CA -0.098 62.999 63.100 -0.004 0.000 0.765 113 P CB 0.689 32.388 31.700 -0.002 0.000 0.828 114 V N 4.632 124.534 119.914 -0.019 0.000 2.427 114 V HA 0.487 4.607 4.120 0.000 0.000 0.286 114 V C 0.602 176.665 176.094 -0.052 0.000 1.034 114 V CA -0.576 61.703 62.300 -0.034 0.000 0.893 114 V CB 1.565 33.363 31.823 -0.043 0.000 0.982 114 V HN 0.440 nan 8.190 nan 0.000 0.452 115 V N 1.068 120.940 119.914 -0.070 0.000 3.001 115 V HA 0.839 4.960 4.120 0.000 0.000 0.314 115 V C -0.569 175.413 176.094 -0.188 0.000 1.099 115 V CA -0.728 61.523 62.300 -0.082 0.000 0.989 115 V CB 2.144 33.949 31.823 -0.030 0.000 1.040 115 V HN 0.858 nan 8.190 nan 0.000 0.434 116 D N 1.251 121.556 120.400 -0.158 0.000 2.539 116 D HA 0.287 4.927 4.640 0.000 0.000 0.276 116 D C 0.977 177.226 176.300 -0.086 0.000 1.206 116 D CA -0.418 53.444 54.000 -0.231 0.000 1.081 116 D CB 0.669 41.394 40.800 -0.126 0.000 1.142 116 D HN 0.589 nan 8.370 nan 0.000 0.595 117 K N -0.987 119.430 120.400 0.029 0.000 2.148 117 K HA -0.192 4.128 4.320 0.000 0.000 0.213 117 K C 0.695 177.351 176.600 0.094 0.000 1.050 117 K CA 1.843 58.224 56.287 0.158 0.000 0.932 117 K CB -0.217 32.346 32.500 0.104 0.000 0.717 117 K HN 0.410 nan 8.250 nan 0.000 0.462 118 N N 0.631 119.356 118.700 0.042 0.000 2.273 118 N HA 0.034 4.774 4.740 0.000 0.000 0.231 118 N C -0.751 174.769 175.510 0.018 0.000 1.134 118 N CA 0.119 53.185 53.050 0.027 0.000 0.856 118 N CB 0.611 39.106 38.487 0.013 0.000 1.068 118 N HN 0.165 nan 8.380 nan 0.000 0.510 119 N N 0.303 119.017 118.700 0.023 0.000 2.708 119 N HA -0.173 4.567 4.740 0.000 0.000 0.251 119 N C -0.864 174.643 175.510 -0.005 0.000 1.123 119 N CA 0.912 53.969 53.050 0.012 0.000 0.739 119 N CB -0.640 37.858 38.487 0.018 0.000 1.113 119 N HN 0.175 nan 8.380 nan 0.000 0.561 120 K N 0.804 121.195 120.400 -0.014 0.000 2.276 120 K HA 0.262 4.582 4.320 0.000 0.000 0.283 120 K C 0.375 176.956 176.600 -0.031 0.000 1.044 120 K CA -0.855 55.420 56.287 -0.021 0.000 0.944 120 K CB 0.723 33.211 32.500 -0.020 0.000 1.012 120 K HN 0.165 nan 8.250 nan 0.000 0.472 121 L N 4.004 125.211 121.223 -0.027 0.000 2.540 121 L HA -0.097 4.243 4.340 0.000 0.000 0.276 121 L C 0.839 177.687 176.870 -0.038 0.000 1.212 121 L CA 0.629 55.451 54.840 -0.031 0.000 0.893 121 L CB 0.517 42.562 42.059 -0.024 0.000 1.138 121 L HN 0.550 nan 8.230 nan 0.000 0.491 122 V N 1.796 121.682 119.914 -0.046 0.000 3.497 122 V HA 0.822 4.942 4.120 0.000 0.000 0.272 122 V C 0.554 176.624 176.094 -0.040 0.000 1.474 122 V CA 0.616 62.887 62.300 -0.048 0.000 1.025 122 V CB -0.123 31.661 31.823 -0.065 0.000 0.820 122 V HN 1.072 nan 8.190 nan 0.000 0.437 123 G N 0.018 108.797 108.800 -0.036 0.000 2.321 123 G HA2 0.554 4.514 3.960 0.000 0.000 0.296 123 G HA3 0.554 4.514 3.960 0.000 0.000 0.296 123 G C -2.043 172.844 174.900 -0.021 0.000 1.287 123 G CA -0.452 44.632 45.100 -0.028 0.000 0.846 123 G HN 0.262 nan 8.290 nan 0.000 0.508 124 I N 0.567 121.128 120.570 -0.015 0.000 2.619 124 I HA 0.534 4.704 4.170 0.000 0.000 0.292 124 I C -0.715 175.398 176.117 -0.007 0.000 1.100 124 I CA -0.771 60.523 61.300 -0.009 0.000 1.043 124 I CB 2.360 40.358 38.000 -0.004 0.000 1.239 124 I HN 0.538 nan 8.210 nan 0.000 0.420 125 I N 4.864 125.432 120.570 -0.003 0.000 2.493 125 I HA 0.538 4.708 4.170 0.000 0.000 0.298 125 I C -0.119 175.999 176.117 0.003 0.000 0.998 125 I CA 0.040 61.340 61.300 -0.001 0.000 1.137 125 I CB 1.616 39.616 38.000 0.000 0.000 1.310 125 I HN 0.768 nan 8.210 nan 0.000 0.445 126 S N 3.632 119.334 115.700 0.003 0.000 2.600 126 S HA 0.393 4.863 4.470 0.000 0.000 0.300 126 S C 0.457 175.060 174.600 0.005 0.000 1.087 126 S CA -0.618 57.585 58.200 0.005 0.000 0.965 126 S CB 1.790 64.994 63.200 0.006 0.000 1.089 126 S HN 0.765 nan 8.310 nan 0.000 0.496 127 D N 2.074 122.477 120.400 0.006 0.000 3.134 127 D HA -0.242 4.398 4.640 0.000 0.000 0.482 127 D C 2.000 178.303 176.300 0.005 0.000 1.049 127 D CA 2.841 56.844 54.000 0.005 0.000 1.379 127 D CB -1.160 39.643 40.800 0.006 0.000 0.865 127 D HN 0.830 nan 8.370 nan 0.000 0.499 128 G N 0.210 109.013 108.800 0.005 0.000 2.446 128 G HA2 -0.288 3.672 3.960 0.000 0.000 0.217 128 G HA3 -0.288 3.672 3.960 0.000 0.000 0.217 128 G C 1.278 176.180 174.900 0.004 0.000 1.168 128 G CA 1.382 46.485 45.100 0.005 0.000 0.771 128 G HN 0.284 nan 8.290 nan 0.000 0.551 129 D N 0.680 121.082 120.400 0.003 0.000 2.123 129 D HA -0.111 4.529 4.640 0.000 0.000 0.196 129 D C 2.539 178.840 176.300 0.003 0.000 0.992 129 D CA 0.747 54.749 54.000 0.002 0.000 0.833 129 D CB -0.167 40.634 40.800 0.002 0.000 0.954 129 D HN 0.380 nan 8.370 nan 0.000 0.455 130 I N 0.838 121.410 120.570 0.003 0.000 2.252 130 I HA -0.218 3.952 4.170 0.000 0.000 0.245 130 I C 2.268 178.387 176.117 0.003 0.000 1.102 130 I CA 0.452 61.754 61.300 0.004 0.000 1.385 130 I CB -0.076 37.926 38.000 0.004 0.000 1.064 130 I HN -0.041 nan 8.210 nan 0.000 0.414 131 I N 0.767 121.339 120.570 0.003 0.000 2.163 131 I HA -0.300 3.870 4.170 0.000 0.000 0.243 131 I C 2.634 178.752 176.117 0.003 0.000 1.085 131 I CA 1.507 62.809 61.300 0.003 0.000 1.347 131 I CB -1.441 36.561 38.000 0.003 0.000 1.044 131 I HN 0.315 nan 8.210 nan 0.000 0.408 132 R N 0.384 120.885 120.500 0.003 0.000 2.139 132 R HA -0.183 4.157 4.340 0.000 0.000 0.243 132 R C 2.099 178.400 176.300 0.002 0.000 1.145 132 R CA 2.167 58.268 56.100 0.002 0.000 0.976 132 R CB -0.096 30.205 30.300 0.002 0.000 0.866 132 R HN 0.356 nan 8.270 nan 0.000 0.449 133 T N 0.992 115.547 114.554 0.002 0.000 2.852 133 T HA 0.053 4.403 4.350 0.000 0.000 0.256 133 T C 1.845 176.547 174.700 0.003 0.000 1.038 133 T CA 1.022 63.123 62.100 0.002 0.000 1.141 133 T CB -0.033 68.836 68.868 0.003 0.000 0.869 133 T HN 0.164 nan 8.240 nan 0.000 0.439 134 I N 1.487 122.059 120.570 0.003 0.000 2.423 134 I HA -0.185 3.985 4.170 0.000 0.000 0.254 134 I C 2.722 178.840 176.117 0.002 0.000 1.151 134 I CA 0.857 62.158 61.300 0.003 0.000 1.421 134 I CB -0.515 37.487 38.000 0.003 0.000 1.079 134 I HN 0.260 nan 8.210 nan 0.000 0.431 135 S N 0.862 116.564 115.700 0.002 0.000 2.368 135 S HA -0.190 4.280 4.470 0.000 0.000 0.225 135 S C 1.990 176.591 174.600 0.002 0.000 1.030 135 S CA 1.396 59.597 58.200 0.002 0.000 0.999 135 S CB -0.042 63.159 63.200 0.002 0.000 0.844 135 S HN 0.363 nan 8.310 nan 0.000 0.459 136 K N 0.278 120.679 120.400 0.002 0.000 2.152 136 K HA -0.056 4.264 4.320 0.000 0.000 0.206 136 K C 0.885 177.486 176.600 0.002 0.000 1.048 136 K CA 0.873 57.161 56.287 0.002 0.000 0.933 136 K CB -0.311 32.190 32.500 0.002 0.000 0.721 136 K HN 0.457 nan 8.250 nan 0.000 0.447 137 I N 0.000 120.571 120.570 0.002 0.000 2.984 137 I HA 0.000 4.170 4.170 0.000 0.000 0.288 137 I CA 0.000 61.301 61.300 0.002 0.000 1.566 137 I CB 0.000 38.001 38.000 0.002 0.000 1.214 137 I HN 0.000 nan 8.210 nan 0.000 0.494