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 3ke7_1_B DATA FIRST_RESID 22 DATA SEQUENCE QQKNXENKTL NENIPEXIIS LEKEALASTD PXAFVELSDT DVIYFDPSLE DATA SEQUENCE TKIEGLEQLR TYYKGXQLPP ADHFDXIRPV VQVAQNIAVL TFNLDSYLSD DATA SEQUENCE KVIKWNCTEV YRRNPDNQWK IIQTHWSYVK PLD 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 22 Q HA 0.000 nan 4.340 nan 0.000 0.214 22 Q C 0.000 176.008 176.000 0.014 0.000 1.003 22 Q CA 0.000 55.811 55.803 0.014 0.000 1.022 22 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 23 Q N 2.005 121.812 119.800 0.012 0.000 2.224 23 Q HA -0.117 4.222 4.340 -0.000 0.000 0.203 23 Q C 1.884 177.891 176.000 0.011 0.000 0.970 23 Q CA 2.297 58.106 55.803 0.010 0.000 0.865 23 Q CB -0.588 28.155 28.738 0.008 0.000 0.922 23 Q HN 0.761 nan 8.270 nan 0.000 0.445 24 K N 1.231 121.639 120.400 0.014 0.000 2.025 24 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 24 K C 1.396 178.006 176.600 0.017 0.000 1.049 24 K CA 0.863 57.159 56.287 0.015 0.000 0.933 24 K CB -0.752 31.759 32.500 0.018 0.000 0.714 24 K HN 0.662 nan 8.250 nan 0.000 0.438 28 N N 0.605 119.308 118.700 0.004 0.000 2.398 28 N HA 0.141 4.881 4.740 -0.000 0.000 0.188 28 N C 1.151 176.658 175.510 -0.005 0.000 1.122 28 N CA 1.085 54.135 53.050 -0.001 0.000 0.866 28 N CB -0.092 38.396 38.487 0.003 0.000 0.970 28 N HN 0.610 nan 8.380 nan 0.000 0.462 29 K N 0.598 120.998 120.400 0.000 0.000 3.156 29 K HA -0.168 4.152 4.320 -0.000 0.000 0.266 29 K C -0.321 176.280 176.600 0.001 0.000 0.966 29 K CA 0.936 57.224 56.287 0.000 0.000 0.719 29 K CB -2.122 30.374 32.500 -0.007 0.000 1.333 29 K HN 0.762 nan 8.250 nan 0.000 0.468 30 T N -2.003 112.560 114.554 0.014 0.000 2.940 30 T HA 0.621 4.971 4.350 -0.000 0.000 0.288 30 T C 0.470 175.200 174.700 0.050 0.000 1.033 30 T CA -1.223 60.895 62.100 0.030 0.000 1.033 30 T CB 1.625 70.517 68.868 0.041 0.000 1.079 30 T HN 0.172 nan 8.240 nan 0.000 0.496 31 L N 1.395 122.665 121.223 0.078 0.000 2.417 31 L HA 0.433 4.773 4.340 -0.000 0.000 0.268 31 L C 1.655 178.567 176.870 0.068 0.000 1.158 31 L CA -0.402 54.482 54.840 0.073 0.000 0.819 31 L CB 0.085 42.199 42.059 0.093 0.000 1.112 31 L HN 1.033 nan 8.230 nan 0.000 0.458 32 N N 2.227 120.955 118.700 0.046 0.000 2.878 32 N HA 0.064 4.804 4.740 -0.000 0.000 0.282 32 N C 0.142 175.669 175.510 0.028 0.000 1.284 32 N CA -0.305 52.766 53.050 0.035 0.000 1.053 32 N CB -0.599 37.903 38.487 0.024 0.000 1.382 32 N HN 0.748 nan 8.380 nan 0.000 0.529 33 E N -0.909 119.312 120.200 0.036 0.000 2.250 33 E HA 0.162 4.512 4.350 -0.000 0.000 0.269 33 E C -0.923 175.671 176.600 -0.009 0.000 1.018 33 E CA -0.926 55.482 56.400 0.013 0.000 0.873 33 E CB 0.835 30.547 29.700 0.019 0.000 1.134 33 E HN 0.198 nan 8.360 nan 0.000 0.403 34 N N 2.818 121.497 118.700 -0.035 0.000 2.402 34 N HA 0.034 4.774 4.740 -0.000 0.000 0.259 34 N C 0.727 176.172 175.510 -0.109 0.000 1.167 34 N CA 0.015 53.032 53.050 -0.056 0.000 0.949 34 N CB 0.310 38.765 38.487 -0.052 0.000 1.212 34 N HN 0.627 nan 8.380 nan 0.000 0.493 35 I N 5.221 125.715 120.570 -0.127 0.000 2.179 35 I HA -0.171 3.999 4.170 -0.000 0.000 0.242 35 I C -0.735 175.193 176.117 -0.315 0.000 1.088 35 I CA 0.923 62.064 61.300 -0.266 0.000 1.357 35 I CB -0.872 36.979 38.000 -0.247 0.000 1.051 35 I HN 0.448 nan 8.210 nan 0.000 0.409 36 P HA -0.097 nan 4.420 nan 0.000 0.215 36 P C 0.773 177.960 177.300 -0.187 0.000 1.157 36 P CA 1.005 63.991 63.100 -0.190 0.000 0.868 36 P CB 0.010 31.643 31.700 -0.112 0.000 0.788 40 I N 1.242 121.661 120.570 -0.251 0.000 2.208 40 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 40 I C 2.650 178.690 176.117 -0.127 0.000 1.097 40 I CA 2.147 63.342 61.300 -0.174 0.000 1.363 40 I CB -0.143 37.776 38.000 -0.136 0.000 1.051 40 I HN 0.254 nan 8.210 nan 0.000 0.413 41 S N 0.998 116.626 115.700 -0.120 0.000 2.359 41 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 41 S C 2.084 176.652 174.600 -0.053 0.000 1.035 41 S CA 1.333 59.490 58.200 -0.072 0.000 1.018 41 S CB -0.318 62.839 63.200 -0.073 0.000 0.876 41 S HN 0.333 nan 8.310 nan 0.000 0.448 42 L N 0.766 121.940 121.223 -0.082 0.000 2.042 42 L HA -0.119 4.221 4.340 -0.000 0.000 0.210 42 L C 2.816 179.712 176.870 0.043 0.000 1.076 42 L CA 1.941 56.770 54.840 -0.017 0.000 0.749 42 L CB -0.628 41.422 42.059 -0.015 0.000 0.893 42 L HN 0.389 nan 8.230 nan 0.000 0.432 43 E N 0.682 120.924 120.200 0.071 0.000 2.031 43 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 43 E C 2.132 178.775 176.600 0.072 0.000 0.994 43 E CA 1.454 57.958 56.400 0.173 0.000 0.800 43 E CB 0.051 29.829 29.700 0.130 0.000 0.752 43 E HN 0.219 nan 8.360 nan 0.000 0.447 44 K N 0.201 120.616 120.400 0.025 0.000 2.103 44 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 44 K C 2.279 178.961 176.600 0.137 0.000 1.048 44 K CA 1.516 57.875 56.287 0.121 0.000 0.930 44 K CB -0.168 32.412 32.500 0.134 0.000 0.716 44 K HN 0.269 nan 8.250 nan 0.000 0.444 45 E N 0.708 120.934 120.200 0.045 0.000 2.051 45 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 45 E C 1.943 178.505 176.600 -0.063 0.000 0.991 45 E CA 1.136 57.541 56.400 0.009 0.000 0.799 45 E CB -0.036 29.655 29.700 -0.015 0.000 0.748 45 E HN 0.318 nan 8.360 nan 0.000 0.449 46 A N 0.941 123.642 122.820 -0.198 0.000 1.898 46 A HA -0.116 4.204 4.320 -0.000 0.000 0.216 46 A C 2.210 179.559 177.584 -0.391 0.000 1.181 46 A CA 1.000 52.722 52.037 -0.524 0.000 0.620 46 A CB -0.627 17.640 19.000 -1.221 0.000 0.819 46 A HN 0.310 nan 8.150 nan 0.000 0.442 47 L N -0.920 120.223 121.223 -0.133 0.000 2.042 47 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 47 L C 2.720 179.653 176.870 0.104 0.000 1.076 47 L CA 1.258 56.104 54.840 0.010 0.000 0.749 47 L CB -0.299 41.575 42.059 -0.309 0.000 0.893 47 L HN 0.427 nan 8.230 nan 0.000 0.432 48 A N -1.548 121.413 122.820 0.235 0.000 2.275 48 A HA 0.074 4.394 4.320 -0.000 0.000 0.212 48 A C 1.184 178.835 177.584 0.113 0.000 1.201 48 A CA -0.023 52.190 52.037 0.292 0.000 0.843 48 A CB -0.131 19.064 19.000 0.324 0.000 0.873 48 A HN 0.248 nan 8.150 nan 0.000 0.492 49 S N 0.240 115.964 115.700 0.041 0.000 2.560 49 S HA 0.180 4.650 4.470 -0.000 0.000 0.284 49 S C 1.712 176.323 174.600 0.017 0.000 1.327 49 S CA 0.487 58.689 58.200 0.003 0.000 1.055 49 S CB 0.614 63.783 63.200 -0.053 0.000 0.868 49 S HN 0.679 nan 8.310 nan 0.000 0.506 50 T N 0.771 115.332 114.554 0.011 0.000 3.035 50 T HA 0.000 4.350 4.350 -0.000 0.000 0.268 50 T C 0.430 175.136 174.700 0.010 0.000 1.109 50 T CA 0.502 62.609 62.100 0.012 0.000 1.119 50 T CB -0.237 68.635 68.868 0.007 0.000 0.900 50 T HN 0.564 nan 8.240 nan 0.000 0.503 51 D N 3.791 124.193 120.400 0.003 0.000 2.316 51 D HA 0.298 4.938 4.640 -0.000 0.000 0.245 51 D C -2.061 174.252 176.300 0.021 0.000 1.171 51 D CA -2.358 51.645 54.000 0.004 0.000 0.856 51 D CB 1.318 42.112 40.800 -0.011 0.000 1.090 51 D HN 0.181 nan 8.370 nan 0.000 0.476 55 F N 1.328 121.210 119.950 -0.115 0.000 2.293 55 F HA -0.047 4.480 4.527 -0.000 0.000 0.300 55 F C 2.350 177.958 175.800 -0.320 0.000 1.086 55 F CA 1.946 59.843 58.000 -0.171 0.000 1.375 55 F CB -0.028 38.919 39.000 -0.089 0.000 1.045 55 F HN 0.102 nan 8.300 nan 0.000 0.516 56 V N -0.671 119.063 119.914 -0.300 0.000 2.379 56 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 56 V C 2.151 178.181 176.094 -0.108 0.000 1.044 56 V CA 1.932 64.076 62.300 -0.261 0.000 1.036 56 V CB -0.834 30.822 31.823 -0.277 0.000 0.664 56 V HN 0.214 nan 8.190 nan 0.000 0.453 57 E N -0.100 120.050 120.200 -0.083 0.000 2.153 57 E HA -0.166 4.183 4.350 -0.000 0.000 0.194 57 E C 1.901 178.493 176.600 -0.014 0.000 0.988 57 E CA 1.154 57.529 56.400 -0.042 0.000 0.811 57 E CB -0.446 29.230 29.700 -0.040 0.000 0.746 57 E HN 0.513 nan 8.360 nan 0.000 0.466 58 L N 0.265 121.486 121.223 -0.003 0.000 2.554 58 L HA 0.233 4.572 4.340 -0.000 0.000 0.226 58 L C 0.524 177.418 176.870 0.041 0.000 1.137 58 L CA 0.692 55.561 54.840 0.048 0.000 0.863 58 L CB -0.059 42.044 42.059 0.073 0.000 0.985 58 L HN -0.042 nan 8.230 nan 0.000 0.451 59 S N -0.447 115.259 115.700 0.010 0.000 2.617 59 S HA 0.281 4.751 4.470 -0.000 0.000 0.283 59 S C -0.366 174.228 174.600 -0.010 0.000 1.189 59 S CA -0.710 57.484 58.200 -0.009 0.000 1.036 59 S CB 1.447 64.635 63.200 -0.019 0.000 1.014 59 S HN 0.148 nan 8.310 nan 0.000 0.522 60 D N 0.667 121.060 120.400 -0.010 0.000 2.388 60 D HA 0.297 4.937 4.640 -0.000 0.000 0.254 60 D C 1.129 177.420 176.300 -0.014 0.000 1.111 60 D CA -0.231 53.764 54.000 -0.008 0.000 0.993 60 D CB 1.200 41.998 40.800 -0.004 0.000 1.118 60 D HN 0.424 nan 8.370 nan 0.000 0.502 61 T N -0.168 114.377 114.554 -0.014 0.000 2.778 61 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 61 T C 0.877 175.566 174.700 -0.018 0.000 1.050 61 T CA 1.465 63.556 62.100 -0.016 0.000 1.137 61 T CB -0.129 68.730 68.868 -0.014 0.000 0.860 61 T HN 0.490 nan 8.240 nan 0.000 0.468 62 D N 1.080 121.471 120.400 -0.016 0.000 2.395 62 D HA 0.119 4.758 4.640 -0.000 0.000 0.226 62 D C 0.464 176.752 176.300 -0.020 0.000 1.146 62 D CA -0.292 53.697 54.000 -0.018 0.000 0.830 62 D CB -0.615 40.176 40.800 -0.014 0.000 0.958 62 D HN 0.216 nan 8.370 nan 0.000 0.501 63 V N 1.111 121.014 119.914 -0.018 0.000 2.763 63 V HA 0.071 4.191 4.120 -0.000 0.000 0.306 63 V C -0.248 175.831 176.094 -0.025 0.000 1.059 63 V CA -0.080 62.212 62.300 -0.013 0.000 1.138 63 V CB 0.590 32.411 31.823 -0.003 0.000 0.940 63 V HN 0.084 nan 8.190 nan 0.000 0.489 64 I N 7.102 127.652 120.570 -0.032 0.000 2.474 64 I HA 0.438 4.607 4.170 -0.000 0.000 0.294 64 I C -0.737 175.340 176.117 -0.066 0.000 1.005 64 I CA -0.511 60.730 61.300 -0.098 0.000 1.113 64 I CB 1.402 39.321 38.000 -0.135 0.000 1.289 64 I HN 0.782 nan 8.210 nan 0.000 0.436 65 Y N 6.179 126.292 120.300 -0.311 0.000 2.470 65 Y HA 0.630 5.180 4.550 -0.000 0.000 0.341 65 Y C -1.839 173.821 175.900 -0.400 0.000 1.021 65 Y CA -0.987 56.978 58.100 -0.226 0.000 1.025 65 Y CB 1.795 40.205 38.460 -0.083 0.000 1.266 65 Y HN 0.352 nan 8.280 nan 0.000 0.448 66 F N 4.418 123.997 119.950 -0.618 0.000 2.546 66 F HA 0.552 5.079 4.527 -0.000 0.000 0.320 66 F C -0.667 174.729 175.800 -0.672 0.000 1.076 66 F CA -0.574 57.080 58.000 -0.577 0.000 0.928 66 F CB 1.996 40.509 39.000 -0.812 0.000 1.189 66 F HN 0.582 nan 8.300 nan 0.000 0.465 67 D N 0.569 120.918 120.400 -0.085 0.000 2.643 67 D HA 0.372 5.012 4.640 -0.000 0.000 0.283 67 D C -2.790 173.538 176.300 0.046 0.000 1.242 67 D CA -2.026 51.994 54.000 0.034 0.000 0.863 67 D CB 1.414 42.304 40.800 0.150 0.000 1.382 67 D HN 0.073 nan 8.370 nan 0.000 0.444 68 P HA 0.117 nan 4.420 nan 0.000 0.239 68 P C 0.546 177.867 177.300 0.036 0.000 1.184 68 P CA 0.628 63.679 63.100 -0.081 0.000 0.760 68 P CB 0.254 31.657 31.700 -0.496 0.000 0.884 69 S N -1.240 114.515 115.700 0.092 0.000 2.524 69 S HA 0.160 4.630 4.470 -0.000 0.000 0.216 69 S C 0.691 175.338 174.600 0.078 0.000 0.987 69 S CA 0.047 58.318 58.200 0.119 0.000 0.909 69 S CB -0.178 63.136 63.200 0.190 0.000 0.781 69 S HN 0.108 nan 8.310 nan 0.000 0.521 70 L N 1.574 122.823 121.223 0.043 0.000 2.307 70 L HA 0.401 4.741 4.340 -0.000 0.000 0.282 70 L C 1.381 178.261 176.870 0.017 0.000 1.051 70 L CA -0.384 54.454 54.840 -0.003 0.000 0.804 70 L CB 1.185 43.209 42.059 -0.059 0.000 1.197 70 L HN -0.016 nan 8.230 nan 0.000 0.431 71 E N 0.975 121.179 120.200 0.007 0.000 2.216 71 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 71 E C 0.302 176.911 176.600 0.015 0.000 0.988 71 E CA 0.705 57.114 56.400 0.015 0.000 0.834 71 E CB 0.436 30.142 29.700 0.010 0.000 0.772 71 E HN 0.594 nan 8.360 nan 0.000 0.479 72 T N -0.712 113.837 114.554 -0.008 0.000 2.868 72 T HA 0.306 4.656 4.350 -0.000 0.000 0.306 72 T C -1.584 173.064 174.700 -0.086 0.000 1.224 72 T CA -1.002 61.088 62.100 -0.017 0.000 1.012 72 T CB 0.762 69.615 68.868 -0.026 0.000 1.221 72 T HN 0.168 nan 8.240 nan 0.000 0.499 73 K N 3.238 123.538 120.400 -0.167 0.000 2.414 73 K HA 0.326 4.646 4.320 -0.000 0.000 0.272 73 K C -0.145 176.282 176.600 -0.288 0.000 0.993 73 K CA -0.356 55.675 56.287 -0.427 0.000 0.964 73 K CB 0.374 32.280 32.500 -0.989 0.000 0.925 73 K HN 0.525 nan 8.250 nan 0.000 0.487 74 I N 2.225 122.640 120.570 -0.259 0.000 2.529 74 I HA 0.002 4.171 4.170 -0.000 0.000 0.284 74 I C 0.059 176.080 176.117 -0.160 0.000 1.082 74 I CA 0.110 61.308 61.300 -0.169 0.000 1.406 74 I CB 0.730 38.648 38.000 -0.135 0.000 1.405 74 I HN 0.650 nan 8.210 nan 0.000 0.548 75 E N 4.879 125.010 120.200 -0.115 0.000 2.216 75 E HA 0.580 4.930 4.350 -0.000 0.000 0.260 75 E C -0.362 176.203 176.600 -0.059 0.000 0.880 75 E CA -0.694 55.651 56.400 -0.092 0.000 0.765 75 E CB 1.971 31.619 29.700 -0.087 0.000 1.174 75 E HN 0.845 nan 8.360 nan 0.000 0.417 76 G N 1.424 110.196 108.800 -0.047 0.000 2.712 76 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.686 76 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.686 76 G C 0.017 174.900 174.900 -0.029 0.000 1.181 76 G CA -0.562 44.518 45.100 -0.034 0.000 0.762 76 G HN 0.490 nan 8.290 nan 0.000 0.641 77 L N 0.725 121.933 121.223 -0.025 0.000 2.131 77 L HA 0.087 4.427 4.340 -0.000 0.000 0.210 77 L C 2.528 179.386 176.870 -0.020 0.000 1.092 77 L CA 3.025 57.849 54.840 -0.026 0.000 0.759 77 L CB -0.323 41.721 42.059 -0.025 0.000 0.903 77 L HN 0.837 nan 8.230 nan 0.000 0.435 78 E N -0.596 119.594 120.200 -0.015 0.000 2.106 78 E HA -0.258 4.092 4.350 -0.000 0.000 0.192 78 E C 2.202 178.803 176.600 0.001 0.000 0.984 78 E CA 1.402 57.798 56.400 -0.007 0.000 0.806 78 E CB -0.198 29.498 29.700 -0.007 0.000 0.750 78 E HN 0.644 nan 8.360 nan 0.000 0.458 79 Q N -0.599 119.197 119.800 -0.007 0.000 2.119 79 Q HA -0.120 4.220 4.340 -0.000 0.000 0.201 79 Q C 2.158 178.168 176.000 0.017 0.000 0.972 79 Q CA 1.176 56.976 55.803 -0.004 0.000 0.847 79 Q CB -0.137 28.582 28.738 -0.031 0.000 0.903 79 Q HN 0.338 nan 8.270 nan 0.000 0.433 80 L N 1.054 122.277 121.223 -0.000 0.000 2.012 80 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 80 L C 2.519 179.457 176.870 0.114 0.000 1.073 80 L CA 1.908 56.762 54.840 0.023 0.000 0.748 80 L CB -0.526 41.509 42.059 -0.041 0.000 0.891 80 L HN 0.150 nan 8.230 nan 0.000 0.431 81 R N -1.265 119.261 120.500 0.044 0.000 2.083 81 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 81 R C 2.059 178.411 176.300 0.087 0.000 1.137 81 R CA 2.215 58.343 56.100 0.047 0.000 0.951 81 R CB -0.580 29.724 30.300 0.008 0.000 0.851 81 R HN 0.418 nan 8.270 nan 0.000 0.434 82 T N 0.252 114.851 114.554 0.075 0.000 2.720 82 T HA -0.218 4.132 4.350 -0.000 0.000 0.268 82 T C 1.384 176.149 174.700 0.108 0.000 1.037 82 T CA 1.668 63.812 62.100 0.073 0.000 1.144 82 T CB -0.509 68.392 68.868 0.057 0.000 0.864 82 T HN 0.383 nan 8.240 nan 0.000 0.444 83 Y N 0.626 120.921 120.300 -0.008 0.000 2.145 83 Y HA -0.157 4.393 4.550 -0.000 0.000 0.286 83 Y C 2.058 177.922 175.900 -0.060 0.000 1.145 83 Y CA 0.855 58.924 58.100 -0.053 0.000 1.148 83 Y CB -0.682 37.709 38.460 -0.114 0.000 0.981 83 Y HN 0.230 nan 8.280 nan 0.000 0.507 84 Y N 0.565 120.768 120.300 -0.162 0.000 2.352 84 Y HA -0.144 4.406 4.550 -0.000 0.000 0.292 84 Y C 2.287 178.093 175.900 -0.157 0.000 1.136 84 Y CA 1.594 59.564 58.100 -0.217 0.000 1.227 84 Y CB -0.256 38.147 38.460 -0.096 0.000 0.991 84 Y HN 0.077 nan 8.280 nan 0.000 0.545 85 K N -0.241 120.180 120.400 0.035 0.000 2.280 85 K HA -0.055 4.264 4.320 -0.000 0.000 0.202 85 K C 1.295 177.865 176.600 -0.051 0.000 1.047 85 K CA 0.709 56.998 56.287 0.004 0.000 0.942 85 K CB -0.318 32.190 32.500 0.013 0.000 0.739 85 K HN 0.270 nan 8.250 nan 0.000 0.457 89 L N 3.935 125.148 121.223 -0.016 0.000 2.424 89 L HA 0.740 5.080 4.340 -0.000 0.000 0.258 89 L C -2.253 174.635 176.870 0.030 0.000 0.995 89 L CA -2.022 52.823 54.840 0.008 0.000 0.821 89 L CB 2.206 44.288 42.059 0.038 0.000 1.383 89 L HN 0.551 nan 8.230 nan 0.000 0.410 90 P HA 0.216 nan 4.420 nan 0.000 0.274 90 P C -2.341 174.982 177.300 0.039 0.000 1.237 90 P CA -1.158 61.973 63.100 0.052 0.000 0.793 90 P CB 0.352 32.102 31.700 0.084 0.000 0.977 91 P HA 0.144 nan 4.420 nan 0.000 0.235 91 P C -0.070 177.286 177.300 0.094 0.000 1.177 91 P CA 0.730 63.861 63.100 0.050 0.000 0.785 91 P CB 0.514 32.239 31.700 0.042 0.000 0.885 92 A N -0.249 122.648 122.820 0.129 0.000 2.455 92 A HA 0.400 4.720 4.320 -0.000 0.000 0.300 92 A C 0.344 178.009 177.584 0.134 0.000 1.040 92 A CA -0.451 51.688 52.037 0.170 0.000 0.697 92 A CB 0.947 20.119 19.000 0.286 0.000 1.265 92 A HN -0.283 nan 8.150 nan 0.000 0.407 93 D N 0.541 120.919 120.400 -0.038 0.000 2.178 93 D HA -0.022 4.618 4.640 -0.000 0.000 0.202 93 D C -0.061 175.924 176.300 -0.524 0.000 0.974 93 D CA 1.589 55.388 54.000 -0.334 0.000 0.841 93 D CB 0.103 40.533 40.800 -0.616 0.000 0.953 93 D HN 0.620 nan 8.370 nan 0.000 0.478 94 H N -0.866 118.281 119.070 0.128 0.000 2.538 94 H HA 0.407 4.963 4.556 -0.000 0.000 0.353 94 H C -0.493 175.027 175.328 0.320 0.000 1.109 94 H CA -0.640 55.430 56.048 0.037 0.000 1.192 94 H CB 1.173 30.909 29.762 -0.044 0.000 1.555 94 H HN -0.116 nan 8.280 nan 0.000 0.518 95 F N -0.458 119.717 119.950 0.375 0.000 2.678 95 F HA 0.509 5.036 4.527 -0.000 0.000 0.308 95 F C -1.294 174.693 175.800 0.311 0.000 1.118 95 F CA -1.015 57.223 58.000 0.396 0.000 0.959 95 F CB 1.260 40.438 39.000 0.297 0.000 1.305 95 F HN 0.177 nan 8.300 nan 0.000 0.443 99 R N 2.067 122.639 120.500 0.120 0.000 3.251 99 R HA -0.133 4.206 4.340 -0.000 0.000 0.249 99 R C -2.379 173.986 176.300 0.109 0.000 0.949 99 R CA -0.107 56.048 56.100 0.093 0.000 0.645 99 R CB -1.574 28.773 30.300 0.078 0.000 1.065 99 R HN 0.315 nan 8.270 nan 0.000 0.452 100 P HA 0.111 nan 4.420 nan 0.000 0.268 100 P C -0.093 177.246 177.300 0.065 0.000 1.204 100 P CA 0.120 63.287 63.100 0.112 0.000 0.768 100 P CB 1.099 32.808 31.700 0.015 0.000 0.842 101 V N 4.094 124.053 119.914 0.075 0.000 2.656 101 V HA 0.324 4.444 4.120 -0.000 0.000 0.307 101 V C 0.058 176.168 176.094 0.027 0.000 1.051 101 V CA -0.719 61.603 62.300 0.037 0.000 0.893 101 V CB 2.449 34.292 31.823 0.033 0.000 0.999 101 V HN 0.266 nan 8.190 nan 0.000 0.426 102 V N 4.636 124.547 119.914 -0.006 0.000 2.407 102 V HA 0.434 4.554 4.120 -0.000 0.000 0.291 102 V C -0.400 175.683 176.094 -0.018 0.000 1.018 102 V CA -0.645 61.639 62.300 -0.026 0.000 0.842 102 V CB 1.616 33.388 31.823 -0.087 0.000 0.996 102 V HN 0.939 nan 8.190 nan 0.000 0.426 103 Q N 3.312 123.113 119.800 0.001 0.000 2.303 103 Q HA 0.614 4.954 4.340 -0.000 0.000 0.257 103 Q C -0.920 175.094 176.000 0.024 0.000 0.941 103 Q CA -0.431 55.379 55.803 0.012 0.000 0.931 103 Q CB 2.343 31.094 28.738 0.021 0.000 1.215 103 Q HN 0.607 nan 8.270 nan 0.000 0.437 104 V N 1.689 121.617 119.914 0.025 0.000 2.435 104 V HA 0.742 4.862 4.120 -0.000 0.000 0.290 104 V C -0.403 175.734 176.094 0.072 0.000 1.030 104 V CA -0.660 61.672 62.300 0.053 0.000 0.881 104 V CB 1.509 33.352 31.823 0.033 0.000 0.983 104 V HN 0.801 nan 8.190 nan 0.000 0.445 105 A N 3.995 126.877 122.820 0.103 0.000 2.745 105 A HA 0.640 4.960 4.320 -0.000 0.000 0.301 105 A C 0.031 177.676 177.584 0.102 0.000 1.188 105 A CA -0.296 51.792 52.037 0.085 0.000 0.746 105 A CB 0.696 19.737 19.000 0.070 0.000 1.207 105 A HN 0.939 nan 8.150 nan 0.000 0.432 106 Q N 0.585 120.442 119.800 0.095 0.000 1.959 106 Q HA -0.322 4.018 4.340 -0.000 0.000 0.375 106 Q C 0.776 176.842 176.000 0.110 0.000 0.685 106 Q CA 1.949 57.801 55.803 0.081 0.000 0.942 106 Q CB -0.804 27.962 28.738 0.046 0.000 2.698 106 Q HN 1.026 nan 8.270 nan 0.000 0.782 107 N N 1.400 120.133 118.700 0.055 0.000 2.313 107 N HA 0.155 4.895 4.740 -0.000 0.000 0.207 107 N C -0.347 175.210 175.510 0.078 0.000 1.141 107 N CA 0.467 53.504 53.050 -0.022 0.000 0.830 107 N CB 0.432 38.859 38.487 -0.100 0.000 1.008 107 N HN 0.239 nan 8.380 nan 0.000 0.481 108 I N 0.753 121.459 120.570 0.226 0.000 2.509 108 I HA 0.549 4.719 4.170 -0.000 0.000 0.293 108 I C -0.665 175.667 176.117 0.358 0.000 1.020 108 I CA -1.152 60.327 61.300 0.297 0.000 1.088 108 I CB 1.628 39.729 38.000 0.168 0.000 1.267 108 I HN 0.037 nan 8.210 nan 0.000 0.430 109 A N 6.334 129.382 122.820 0.380 0.000 2.335 109 A HA 0.700 5.020 4.320 -0.000 0.000 0.304 109 A C -0.935 176.749 177.584 0.168 0.000 1.118 109 A CA -0.497 51.633 52.037 0.155 0.000 0.757 109 A CB 1.315 20.252 19.000 -0.105 0.000 1.188 109 A HN 0.367 nan 8.150 nan 0.000 0.460 110 V N 3.669 123.645 119.914 0.104 0.000 2.333 110 V HA 0.338 4.458 4.120 -0.000 0.000 0.274 110 V C -0.340 175.801 176.094 0.078 0.000 1.028 110 V CA -0.363 61.997 62.300 0.099 0.000 0.851 110 V CB 0.868 32.727 31.823 0.061 0.000 1.000 110 V HN 0.770 nan 8.190 nan 0.000 0.456 111 L N 6.650 127.949 121.223 0.126 0.000 2.272 111 L HA 0.776 5.116 4.340 -0.000 0.000 0.289 111 L C 0.330 177.284 176.870 0.141 0.000 1.032 111 L CA 0.463 55.389 54.840 0.143 0.000 0.810 111 L CB 1.578 43.764 42.059 0.211 0.000 1.205 111 L HN 0.813 nan 8.230 nan 0.000 0.422 112 T N 2.302 116.933 114.554 0.128 0.000 2.863 112 T HA 0.859 5.209 4.350 -0.000 0.000 0.285 112 T C -0.567 174.248 174.700 0.191 0.000 1.009 112 T CA -0.547 61.572 62.100 0.032 0.000 0.989 112 T CB 1.412 70.259 68.868 -0.035 0.000 1.004 112 T HN 0.606 nan 8.240 nan 0.000 0.455 113 F N -0.725 119.192 119.950 -0.054 0.000 2.773 113 F HA 0.728 5.255 4.527 -0.000 0.000 0.314 113 F C -1.565 174.249 175.800 0.024 0.000 1.160 113 F CA -1.447 56.552 58.000 -0.003 0.000 0.920 113 F CB 0.728 39.741 39.000 0.022 0.000 1.323 113 F HN 0.548 nan 8.300 nan 0.000 0.457 114 N N 0.350 119.206 118.700 0.261 0.000 2.430 114 N HA 0.756 5.496 4.740 -0.000 0.000 0.298 114 N C -2.030 173.761 175.510 0.469 0.000 1.130 114 N CA -0.739 52.454 53.050 0.238 0.000 0.894 114 N CB 2.051 40.641 38.487 0.173 0.000 1.209 114 N HN 0.756 nan 8.380 nan 0.000 0.503 115 L N 1.109 122.621 121.223 0.483 0.000 2.476 115 L HA 0.434 4.774 4.340 -0.000 0.000 0.269 115 L C -1.685 175.475 176.870 0.485 0.000 0.965 115 L CA -0.576 54.600 54.840 0.560 0.000 0.845 115 L CB 1.665 44.141 42.059 0.696 0.000 1.259 115 L HN 0.473 nan 8.230 nan 0.000 0.403 116 D N 2.849 123.484 120.400 0.392 0.000 2.347 116 D HA 0.265 4.905 4.640 -0.000 0.000 0.235 116 D C -0.507 175.973 176.300 0.300 0.000 1.149 116 D CA 0.298 54.443 54.000 0.241 0.000 0.850 116 D CB 1.654 42.552 40.800 0.163 0.000 1.061 116 D HN 0.349 nan 8.370 nan 0.000 0.487 117 S N 2.832 118.683 115.700 0.252 0.000 2.422 117 S HA 0.273 4.743 4.470 -0.000 0.000 0.308 117 S C -0.924 173.745 174.600 0.115 0.000 1.097 117 S CA -0.644 57.759 58.200 0.339 0.000 1.099 117 S CB 0.017 63.488 63.200 0.451 0.000 0.976 117 S HN 0.194 nan 8.310 nan 0.000 0.471 118 Y N 5.471 125.933 120.300 0.269 0.000 2.595 118 Y HA 0.335 4.885 4.550 -0.000 0.000 0.347 118 Y C 0.222 176.222 175.900 0.167 0.000 1.025 118 Y CA -0.562 57.656 58.100 0.195 0.000 1.295 118 Y CB 0.392 38.970 38.460 0.198 0.000 1.147 118 Y HN 0.459 nan 8.280 nan 0.000 0.515 119 L N 3.812 125.158 121.223 0.204 0.000 2.312 119 L HA 0.284 4.624 4.340 -0.000 0.000 0.287 119 L C 1.308 178.263 176.870 0.142 0.000 1.091 119 L CA 0.310 55.243 54.840 0.154 0.000 0.846 119 L CB -0.055 42.067 42.059 0.105 0.000 1.219 119 L HN 1.088 nan 8.230 nan 0.000 0.439 120 S N 3.457 119.244 115.700 0.146 0.000 4.158 120 S HA -0.467 4.003 4.470 -0.000 0.000 0.538 120 S C 1.339 176.020 174.600 0.134 0.000 1.570 120 S CA 2.621 60.894 58.200 0.122 0.000 3.943 120 S CB -1.446 61.802 63.200 0.081 0.000 1.469 120 S HN 0.735 nan 8.310 nan 0.000 0.455 121 D N 0.693 121.154 120.400 0.102 0.000 2.369 121 D HA 0.563 5.203 4.640 -0.000 0.000 0.211 121 D C 0.712 177.068 176.300 0.093 0.000 1.077 121 D CA 2.062 56.119 54.000 0.095 0.000 0.842 121 D CB -0.371 40.465 40.800 0.060 0.000 0.947 121 D HN 1.380 nan 8.370 nan 0.000 0.509 122 K N -0.229 120.222 120.400 0.085 0.000 2.281 122 K HA 0.835 5.154 4.320 -0.000 0.000 0.242 122 K C -0.732 175.872 176.600 0.006 0.000 0.971 122 K CA -0.512 55.796 56.287 0.035 0.000 0.834 122 K CB 2.081 34.584 32.500 0.004 0.000 1.181 122 K HN 0.415 nan 8.250 nan 0.000 0.435 123 V N 2.096 121.956 119.914 -0.091 0.000 2.588 123 V HA 0.538 4.658 4.120 -0.000 0.000 0.304 123 V C -0.517 175.460 176.094 -0.195 0.000 1.042 123 V CA -0.776 61.378 62.300 -0.243 0.000 0.877 123 V CB 1.336 32.901 31.823 -0.430 0.000 0.996 123 V HN 0.783 nan 8.190 nan 0.000 0.425 124 I N 4.181 124.661 120.570 -0.150 0.000 2.354 124 I HA 0.454 4.624 4.170 -0.000 0.000 0.292 124 I C -0.008 175.982 176.117 -0.212 0.000 0.989 124 I CA -0.622 60.537 61.300 -0.234 0.000 1.188 124 I CB 1.584 39.446 38.000 -0.231 0.000 1.342 124 I HN 0.502 nan 8.210 nan 0.000 0.457 125 K N 5.768 126.010 120.400 -0.264 0.000 2.211 125 K HA 0.428 4.748 4.320 -0.000 0.000 0.275 125 K C -1.528 175.011 176.600 -0.102 0.000 1.024 125 K CA -0.414 55.823 56.287 -0.083 0.000 0.887 125 K CB 1.283 33.753 32.500 -0.050 0.000 1.084 125 K HN 0.383 nan 8.250 nan 0.000 0.463 126 W N 1.337 122.741 121.300 0.173 0.000 2.781 126 W HA 0.350 5.010 4.660 -0.000 0.000 0.345 126 W C 0.019 176.601 176.519 0.105 0.000 1.085 126 W CA -0.814 56.656 57.345 0.209 0.000 1.198 126 W CB 1.163 30.838 29.460 0.358 0.000 1.423 126 W HN 0.377 nan 8.180 nan 0.000 0.532 127 N N 1.537 120.415 118.700 0.298 0.000 2.443 127 N HA 0.526 5.265 4.740 -0.000 0.000 0.295 127 N C -1.392 173.994 175.510 -0.206 0.000 1.076 127 N CA -0.277 52.773 53.050 -0.000 0.000 0.919 127 N CB 1.990 40.439 38.487 -0.063 0.000 1.176 127 N HN 0.428 nan 8.380 nan 0.000 0.487 128 C N 1.032 119.946 119.300 -0.643 0.000 2.701 128 C HA 0.548 5.008 4.460 -0.000 0.000 0.336 128 C C -0.776 173.703 174.990 -0.851 0.000 1.123 128 C CA -0.235 58.123 59.018 -1.100 0.000 1.326 128 C CB 0.729 27.178 27.740 -2.150 0.000 1.833 128 C HN 0.716 nan 8.230 nan 0.000 0.473 129 T N 5.465 119.649 114.554 -0.616 0.000 2.786 129 T HA 0.525 4.875 4.350 -0.000 0.000 0.283 129 T C -0.970 173.559 174.700 -0.285 0.000 0.992 129 T CA -0.330 61.558 62.100 -0.353 0.000 0.954 129 T CB 1.170 69.897 68.868 -0.235 0.000 0.934 129 T HN 0.705 nan 8.240 nan 0.000 0.440 130 E N 2.247 122.373 120.200 -0.124 0.000 2.199 130 E HA 0.502 4.852 4.350 -0.000 0.000 0.269 130 E C -0.916 175.736 176.600 0.085 0.000 0.899 130 E CA -0.734 55.649 56.400 -0.027 0.000 0.772 130 E CB 2.687 32.469 29.700 0.136 0.000 1.155 130 E HN 0.285 nan 8.360 nan 0.000 0.408 131 V N 3.749 123.691 119.914 0.046 0.000 2.384 131 V HA 0.294 4.414 4.120 -0.000 0.000 0.287 131 V C -0.955 175.216 176.094 0.128 0.000 1.020 131 V CA -0.733 61.642 62.300 0.125 0.000 0.850 131 V CB 0.363 32.236 31.823 0.084 0.000 0.987 131 V HN 0.523 nan 8.190 nan 0.000 0.436 132 Y N 3.680 124.080 120.300 0.166 0.000 2.387 132 Y HA 0.672 5.222 4.550 -0.000 0.000 0.336 132 Y C 0.407 176.512 175.900 0.343 0.000 1.067 132 Y CA -0.601 57.658 58.100 0.265 0.000 1.114 132 Y CB 1.610 40.262 38.460 0.321 0.000 1.208 132 Y HN 0.515 nan 8.280 nan 0.000 0.458 133 R N 2.929 123.668 120.500 0.397 0.000 2.534 133 R HA 0.466 4.806 4.340 -0.000 0.000 0.301 133 R C -0.947 175.313 176.300 -0.067 0.000 0.961 133 R CA -0.987 55.215 56.100 0.170 0.000 0.871 133 R CB 1.162 31.500 30.300 0.063 0.000 1.170 133 R HN 0.798 nan 8.270 nan 0.000 0.446 134 R N 3.394 123.565 120.500 -0.549 0.000 2.267 134 R HA 0.067 4.407 4.340 -0.000 0.000 0.319 134 R C -0.405 175.621 176.300 -0.456 0.000 1.067 134 R CA -0.459 55.040 56.100 -1.001 0.000 0.936 134 R CB 0.334 29.653 30.300 -1.635 0.000 1.006 134 R HN 0.713 nan 8.270 nan 0.000 0.452 135 N N 4.712 123.221 118.700 -0.319 0.000 2.408 135 N HA 0.196 4.936 4.740 -0.000 0.000 0.260 135 N C -2.126 173.281 175.510 -0.172 0.000 1.242 135 N CA -1.782 51.161 53.050 -0.178 0.000 0.959 135 N CB 0.351 38.777 38.487 -0.101 0.000 1.201 135 N HN 0.237 nan 8.380 nan 0.000 0.511 136 P HA -0.048 nan 4.420 nan 0.000 0.218 136 P C 0.452 177.705 177.300 -0.078 0.000 1.146 136 P CA 2.177 65.223 63.100 -0.089 0.000 0.813 136 P CB -0.414 31.250 31.700 -0.060 0.000 0.778 137 D N -1.400 118.956 120.400 -0.072 0.000 2.324 137 D HA -0.026 4.614 4.640 -0.000 0.000 0.235 137 D C 0.691 176.956 176.300 -0.059 0.000 1.095 137 D CA 0.098 54.068 54.000 -0.051 0.000 0.871 137 D CB -1.093 39.688 40.800 -0.033 0.000 0.906 137 D HN 0.058 nan 8.370 nan 0.000 0.522 138 N N -0.223 118.410 118.700 -0.111 0.000 2.782 138 N HA -0.156 4.584 4.740 -0.000 0.000 0.251 138 N C -0.562 174.884 175.510 -0.108 0.000 1.101 138 N CA 0.767 53.738 53.050 -0.132 0.000 0.764 138 N CB -1.230 37.235 38.487 -0.035 0.000 1.122 138 N HN 0.745 nan 8.380 nan 0.000 0.561 139 Q N -0.641 119.093 119.800 -0.110 0.000 2.241 139 Q HA 0.297 4.637 4.340 -0.000 0.000 0.254 139 Q C -0.436 175.525 176.000 -0.064 0.000 0.917 139 Q CA -0.422 55.382 55.803 0.002 0.000 0.919 139 Q CB 0.732 29.489 28.738 0.032 0.000 1.237 139 Q HN 0.165 nan 8.270 nan 0.000 0.434 140 W N 3.029 124.385 121.300 0.093 0.000 2.331 140 W HA 0.303 4.963 4.660 0.000 0.000 0.306 140 W C 0.002 176.670 176.519 0.249 0.000 1.162 140 W CA -0.461 56.987 57.345 0.171 0.000 1.232 140 W CB 0.795 30.352 29.460 0.161 0.000 1.235 140 W HN 0.116 nan 8.180 nan 0.000 0.479 141 K N 4.240 124.859 120.400 0.364 0.000 2.318 141 K HA 0.502 4.822 4.320 -0.000 0.000 0.249 141 K C -0.508 176.124 176.600 0.053 0.000 0.942 141 K CA -1.148 55.253 56.287 0.189 0.000 0.808 141 K CB 2.292 34.842 32.500 0.082 0.000 1.189 141 K HN 0.427 nan 8.250 nan 0.000 0.428 142 I N 3.680 124.153 120.570 -0.162 0.000 2.471 142 I HA 0.054 4.224 4.170 -0.000 0.000 0.286 142 I C 1.643 177.703 176.117 -0.095 0.000 1.079 142 I CA 0.106 61.223 61.300 -0.305 0.000 1.398 142 I CB 0.335 38.137 38.000 -0.329 0.000 1.403 142 I HN 0.619 nan 8.210 nan 0.000 0.530 143 I N 2.245 122.781 120.570 -0.057 0.000 4.070 143 I HA 0.285 4.454 4.170 -0.000 0.000 0.328 143 I C 0.352 176.463 176.117 -0.010 0.000 1.298 143 I CA 0.230 61.521 61.300 -0.014 0.000 1.173 143 I CB 0.443 38.450 38.000 0.013 0.000 1.051 143 I HN 0.525 nan 8.210 nan 0.000 0.409 144 Q N 1.591 121.379 119.800 -0.021 0.000 2.352 144 Q HA 0.432 4.772 4.340 -0.000 0.000 0.270 144 Q C -1.717 174.264 176.000 -0.033 0.000 1.006 144 Q CA -0.170 55.631 55.803 -0.003 0.000 0.880 144 Q CB 2.829 31.584 28.738 0.029 0.000 1.392 144 Q HN 0.216 nan 8.270 nan 0.000 0.401 145 T N 3.046 117.581 114.554 -0.032 0.000 2.921 145 T HA 0.418 4.768 4.350 -0.000 0.000 0.297 145 T C -1.411 173.191 174.700 -0.163 0.000 1.013 145 T CA -0.414 61.597 62.100 -0.149 0.000 0.990 145 T CB 0.799 69.622 68.868 -0.074 0.000 1.023 145 T HN 0.550 nan 8.240 nan 0.000 0.447 146 H N 1.434 120.286 119.070 -0.364 0.000 2.970 146 H HA 0.403 4.959 4.556 -0.000 0.000 0.315 146 H C -1.516 173.531 175.328 -0.469 0.000 0.992 146 H CA -0.820 55.061 56.048 -0.278 0.000 1.363 146 H CB 0.777 30.414 29.762 -0.207 0.000 1.532 146 H HN 0.587 nan 8.280 nan 0.000 0.514 147 W N 4.099 125.354 121.300 -0.076 0.000 2.433 147 W HA 0.432 5.092 4.660 -0.000 0.000 0.315 147 W C -0.360 176.227 176.519 0.113 0.000 1.087 147 W CA -0.500 56.803 57.345 -0.070 0.000 1.205 147 W CB 1.809 31.110 29.460 -0.264 0.000 1.288 147 W HN 0.528 nan 8.180 nan 0.000 0.504 148 S N 1.516 117.453 115.700 0.395 0.000 2.595 148 S HA 0.574 5.044 4.470 -0.000 0.000 0.281 148 S C -1.337 173.367 174.600 0.173 0.000 1.117 148 S CA -1.004 57.303 58.200 0.178 0.000 0.873 148 S CB 1.083 64.316 63.200 0.056 0.000 1.108 148 S HN 0.266 nan 8.310 nan 0.000 0.477 149 Y N 0.687 121.001 120.300 0.023 0.000 2.336 149 Y HA 0.389 4.939 4.550 -0.000 0.000 0.331 149 Y C 0.624 176.467 175.900 -0.095 0.000 1.211 149 Y CA -1.112 56.874 58.100 -0.189 0.000 1.346 149 Y CB 0.449 38.753 38.460 -0.260 0.000 1.271 149 Y HN 0.494 nan 8.280 nan 0.000 0.538 150 V N 4.270 124.224 119.914 0.068 0.000 2.470 150 V HA 0.035 4.155 4.120 -0.000 0.000 0.276 150 V C 0.124 176.215 176.094 -0.005 0.000 1.040 150 V CA -1.043 61.273 62.300 0.025 0.000 1.008 150 V CB 0.110 31.942 31.823 0.014 0.000 0.990 150 V HN 0.749 nan 8.190 nan 0.000 0.477 151 K N 4.702 125.101 120.400 -0.001 0.000 3.490 151 K HA -0.177 4.143 4.320 -0.000 0.000 0.273 151 K C -1.590 174.991 176.600 -0.032 0.000 0.916 151 K CA 0.568 56.846 56.287 -0.016 0.000 0.718 151 K CB -0.629 31.856 32.500 -0.024 0.000 1.477 151 K HN 0.652 nan 8.250 nan 0.000 0.452 152 P HA -0.160 nan 4.420 nan 0.000 0.218 152 P C 0.486 177.757 177.300 -0.049 0.000 1.149 152 P CA 1.164 64.241 63.100 -0.039 0.000 0.817 152 P CB 0.198 31.942 31.700 0.074 0.000 0.785 153 L N -0.187 121.021 121.223 -0.024 0.000 3.064 153 L HA 0.322 4.662 4.340 -0.000 0.000 0.233 153 L C 0.436 177.289 176.870 -0.028 0.000 1.333 153 L CA -0.365 54.460 54.840 -0.025 0.000 1.140 153 L CB -0.509 41.542 42.059 -0.012 0.000 1.519 153 L HN -0.075 nan 8.230 nan 0.000 0.493 154 D N 0.000 120.376 120.400 -0.040 0.000 6.856 154 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 154 D CA 0.000 53.978 54.000 -0.036 0.000 0.868 154 D CB 0.000 40.778 40.800 -0.037 0.000 0.688 154 D HN 0.000 nan 8.370 nan 0.000 0.683