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 3o6u_1_C DATA FIRST_RESID 29 DATA SEQUENCE LKDGDYTVET AKADDHGYKA KLSIKVSDGK ITEAKYNEFN GETNAXKRED DATA SEQUENCE KDYNEKXTGV SGIGPAEYEP QLEKALIEKQ SSDIDVITGA TSSSNQFKKL DATA SEQUENCE AEKVLKNAEE GKTEATLVD 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 29 L HA 0.000 nan 4.340 nan 0.000 0.249 29 L C 0.000 176.864 176.870 -0.009 0.000 1.165 29 L CA 0.000 54.806 54.840 -0.056 0.000 0.813 29 L CB 0.000 42.024 42.059 -0.058 0.000 0.961 30 K N 1.197 121.598 120.400 0.003 0.000 2.174 30 K HA 0.381 4.701 4.320 -0.000 0.000 0.275 30 K C -0.778 175.937 176.600 0.190 0.000 1.015 30 K CA -0.890 55.451 56.287 0.089 0.000 0.933 30 K CB 1.080 33.649 32.500 0.114 0.000 1.025 30 K HN 0.326 nan 8.250 nan 0.000 0.463 31 D N 0.627 121.111 120.400 0.139 0.000 2.382 31 D HA 0.374 5.014 4.640 -0.000 0.000 0.240 31 D C 0.705 177.081 176.300 0.127 0.000 1.146 31 D CA 1.084 55.163 54.000 0.131 0.000 0.897 31 D CB 0.988 41.827 40.800 0.065 0.000 1.197 31 D HN 0.675 nan 8.370 nan 0.000 0.432 32 G N 0.893 109.727 108.800 0.056 0.000 2.293 32 G HA2 0.043 4.003 3.960 -0.000 0.000 0.282 32 G HA3 0.043 4.003 3.960 -0.000 0.000 0.282 32 G C -1.804 172.956 174.900 -0.233 0.000 1.299 32 G CA -0.815 44.201 45.100 -0.140 0.000 1.018 32 G HN 0.455 nan 8.290 nan 0.000 0.478 33 D N 0.287 120.380 120.400 -0.512 0.000 2.629 33 D HA 0.576 5.216 4.640 -0.000 0.000 0.250 33 D C -1.227 174.707 176.300 -0.610 0.000 1.126 33 D CA 0.056 53.837 54.000 -0.364 0.000 0.852 33 D CB 1.735 42.423 40.800 -0.186 0.000 1.335 33 D HN 0.328 nan 8.370 nan 0.000 0.518 34 Y N 0.150 120.449 120.300 -0.001 0.000 2.485 34 Y HA 0.499 5.049 4.550 0.000 0.000 0.345 34 Y C 0.454 176.352 175.900 -0.004 0.000 0.998 34 Y CA -0.653 57.444 58.100 -0.004 0.000 1.059 34 Y CB 2.465 40.921 38.460 -0.007 0.000 1.234 34 Y HN 0.028 nan 8.280 nan 0.000 0.461 35 T N 2.229 116.863 114.554 0.134 0.000 3.032 35 T HA 0.539 4.889 4.350 -0.000 0.000 0.312 35 T C -1.571 173.170 174.700 0.069 0.000 1.078 35 T CA -0.598 61.548 62.100 0.077 0.000 1.028 35 T CB 1.709 70.598 68.868 0.036 0.000 1.091 35 T HN 0.428 nan 8.240 nan 0.000 0.457 36 V N 2.445 122.395 119.914 0.060 0.000 2.876 36 V HA 0.803 4.923 4.120 -0.000 0.000 0.312 36 V C -1.096 175.041 176.094 0.071 0.000 1.085 36 V CA -0.518 61.814 62.300 0.053 0.000 0.945 36 V CB 2.160 34.001 31.823 0.030 0.000 1.017 36 V HN 0.942 nan 8.190 nan 0.000 0.428 37 E N 1.567 121.813 120.200 0.077 0.000 2.372 37 E HA 0.423 4.773 4.350 -0.000 0.000 0.279 37 E C -0.888 175.766 176.600 0.089 0.000 0.946 37 E CA -0.586 55.881 56.400 0.113 0.000 0.769 37 E CB 2.233 32.019 29.700 0.143 0.000 1.230 37 E HN 0.806 nan 8.360 nan 0.000 0.442 38 T N 0.823 115.430 114.554 0.088 0.000 2.902 38 T HA 0.254 4.604 4.350 -0.000 0.000 0.301 38 T C 1.222 175.945 174.700 0.038 0.000 1.012 38 T CA 0.190 62.318 62.100 0.047 0.000 1.151 38 T CB 1.380 70.261 68.868 0.021 0.000 0.946 38 T HN 0.544 nan 8.240 nan 0.000 0.542 39 A N 3.738 126.575 122.820 0.028 0.000 1.883 39 A HA 0.041 4.361 4.320 -0.000 0.000 0.217 39 A C 1.051 178.642 177.584 0.013 0.000 1.186 39 A CA 1.277 53.328 52.037 0.024 0.000 0.624 39 A CB -0.471 18.539 19.000 0.018 0.000 0.822 39 A HN 1.005 nan 8.150 nan 0.000 0.444 40 K N -2.565 117.834 120.400 -0.001 0.000 2.480 40 K HA 0.756 5.076 4.320 -0.000 0.000 0.258 40 K C -0.539 176.039 176.600 -0.037 0.000 0.990 40 K CA -0.447 55.830 56.287 -0.016 0.000 0.857 40 K CB 1.746 34.241 32.500 -0.009 0.000 1.384 40 K HN 0.183 nan 8.250 nan 0.000 0.446 41 A N 1.427 124.214 122.820 -0.056 0.000 2.425 41 A HA 0.188 4.508 4.320 -0.000 0.000 0.242 41 A C -0.305 177.260 177.584 -0.031 0.000 1.077 41 A CA -0.063 51.931 52.037 -0.072 0.000 0.781 41 A CB -0.283 18.653 19.000 -0.107 0.000 1.020 41 A HN 0.884 nan 8.150 nan 0.000 0.494 42 D N 0.393 120.789 120.400 -0.008 0.000 2.393 42 D HA 0.063 4.703 4.640 -0.000 0.000 0.246 42 D C 0.636 176.956 176.300 0.033 0.000 1.275 42 D CA 0.166 54.175 54.000 0.015 0.000 0.979 42 D CB 0.084 40.900 40.800 0.027 0.000 1.101 42 D HN 0.545 nan 8.370 nan 0.000 0.505 43 D N -1.865 118.561 120.400 0.042 0.000 2.203 43 D HA -0.255 4.385 4.640 -0.000 0.000 0.199 43 D C 1.010 177.449 176.300 0.232 0.000 0.997 43 D CA 1.448 55.510 54.000 0.103 0.000 0.863 43 D CB -0.080 40.777 40.800 0.094 0.000 0.928 43 D HN 0.531 nan 8.370 nan 0.000 0.458 44 H N -2.086 116.998 119.070 0.023 0.000 2.524 44 H HA 0.283 4.839 4.556 0.000 0.000 0.280 44 H C 1.308 176.512 175.328 -0.206 0.000 1.018 44 H CA -0.044 56.003 56.048 -0.002 0.000 1.165 44 H CB 0.575 30.434 29.762 0.160 0.000 1.411 44 H HN 0.270 nan 8.280 nan 0.000 0.569 45 G N 0.697 109.447 108.800 -0.084 0.000 2.148 45 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.254 45 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.254 45 G C -0.489 174.177 174.900 -0.390 0.000 0.981 45 G CA -0.125 44.825 45.100 -0.250 0.000 0.670 45 G HN 0.321 nan 8.290 nan 0.000 0.528 46 Y N 0.468 120.720 120.300 -0.080 0.000 2.342 46 Y HA 0.672 5.222 4.550 -0.000 0.000 0.334 46 Y C 0.862 176.602 175.900 -0.266 0.000 1.067 46 Y CA -0.585 57.403 58.100 -0.187 0.000 1.128 46 Y CB 1.320 39.703 38.460 -0.128 0.000 1.200 46 Y HN 0.085 nan 8.280 nan 0.000 0.464 47 K N 1.356 121.545 120.400 -0.351 0.000 2.280 47 K HA 0.931 5.251 4.320 -0.000 0.000 0.234 47 K C -1.093 175.234 176.600 -0.454 0.000 1.028 47 K CA -1.059 54.951 56.287 -0.461 0.000 0.882 47 K CB 1.729 33.788 32.500 -0.736 0.000 1.194 47 K HN 0.705 nan 8.250 nan 0.000 0.458 48 A N 1.095 123.819 122.820 -0.160 0.000 2.539 48 A HA 0.606 4.926 4.320 -0.000 0.000 0.296 48 A C -1.620 176.110 177.584 0.242 0.000 1.073 48 A CA -0.622 51.448 52.037 0.054 0.000 0.700 48 A CB 1.581 20.655 19.000 0.124 0.000 1.296 48 A HN 0.593 nan 8.150 nan 0.000 0.405 49 K N 1.179 121.745 120.400 0.276 0.000 2.482 49 K HA 0.628 4.948 4.320 -0.000 0.000 0.251 49 K C -2.251 174.476 176.600 0.212 0.000 0.936 49 K CA -0.609 55.820 56.287 0.237 0.000 0.791 49 K CB 1.779 34.406 32.500 0.211 0.000 1.213 49 K HN 0.622 nan 8.250 nan 0.000 0.428 50 L N 2.212 123.536 121.223 0.167 0.000 2.341 50 L HA 0.561 4.901 4.340 -0.000 0.000 0.278 50 L C -1.349 175.563 176.870 0.072 0.000 1.005 50 L CA 0.107 55.025 54.840 0.130 0.000 0.818 50 L CB 2.093 44.127 42.059 -0.041 0.000 1.259 50 L HN 0.577 nan 8.230 nan 0.000 0.418 51 S N 5.339 121.087 115.700 0.080 0.000 2.538 51 S HA 0.823 5.293 4.470 -0.000 0.000 0.288 51 S C -0.890 173.757 174.600 0.080 0.000 1.108 51 S CA -0.526 57.716 58.200 0.070 0.000 0.971 51 S CB 1.284 64.514 63.200 0.050 0.000 1.041 51 S HN 0.618 nan 8.310 nan 0.000 0.483 52 I N 0.233 120.863 120.570 0.101 0.000 2.769 52 I HA 0.675 4.845 4.170 -0.000 0.000 0.298 52 I C -1.002 175.200 176.117 0.142 0.000 1.128 52 I CA -0.941 60.428 61.300 0.115 0.000 1.031 52 I CB 2.044 40.110 38.000 0.111 0.000 1.235 52 I HN 0.420 nan 8.210 nan 0.000 0.423 53 K N 4.705 125.169 120.400 0.107 0.000 2.274 53 K HA 0.649 4.969 4.320 -0.000 0.000 0.262 53 K C -1.585 175.084 176.600 0.116 0.000 0.961 53 K CA -0.620 55.723 56.287 0.094 0.000 0.833 53 K CB 1.939 34.468 32.500 0.049 0.000 1.102 53 K HN 0.654 nan 8.250 nan 0.000 0.436 54 V N 3.104 123.114 119.914 0.160 0.000 2.350 54 V HA 0.230 4.350 4.120 -0.000 0.000 0.276 54 V C -0.270 175.878 176.094 0.089 0.000 1.028 54 V CA -0.604 61.776 62.300 0.132 0.000 0.860 54 V CB 1.221 33.149 31.823 0.176 0.000 0.990 54 V HN 0.770 nan 8.190 nan 0.000 0.453 55 S N 3.854 119.590 115.700 0.060 0.000 2.594 55 S HA 0.439 4.909 4.470 -0.000 0.000 0.322 55 S C -0.353 174.268 174.600 0.035 0.000 1.085 55 S CA -0.520 57.705 58.200 0.042 0.000 1.116 55 S CB -0.043 63.176 63.200 0.032 0.000 0.979 55 S HN 0.887 nan 8.310 nan 0.000 0.465 56 D N 3.483 123.904 120.400 0.034 0.000 2.739 56 D HA -0.145 4.495 4.640 -0.000 0.000 0.240 56 D C 0.969 177.285 176.300 0.026 0.000 1.114 56 D CA 1.544 55.560 54.000 0.026 0.000 0.695 56 D CB -1.556 39.257 40.800 0.020 0.000 1.078 56 D HN 1.201 nan 8.370 nan 0.000 0.434 57 G N -0.751 108.068 108.800 0.032 0.000 2.220 57 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.269 57 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.269 57 G C 0.375 175.287 174.900 0.019 0.000 0.977 57 G CA 1.029 46.143 45.100 0.023 0.000 0.634 57 G HN 0.523 nan 8.290 nan 0.000 0.539 58 K N -0.055 120.361 120.400 0.026 0.000 2.123 58 K HA 0.647 4.967 4.320 -0.000 0.000 0.259 58 K C 0.399 177.021 176.600 0.036 0.000 0.960 58 K CA -0.950 55.352 56.287 0.025 0.000 0.872 58 K CB 1.623 34.137 32.500 0.023 0.000 1.079 58 K HN 0.190 nan 8.250 nan 0.000 0.440 59 I N 2.116 122.707 120.570 0.035 0.000 2.517 59 I HA -0.053 4.117 4.170 -0.000 0.000 0.285 59 I C 0.977 177.123 176.117 0.048 0.000 1.106 59 I CA 0.443 61.772 61.300 0.048 0.000 1.402 59 I CB 0.916 38.944 38.000 0.047 0.000 1.399 59 I HN 0.751 nan 8.210 nan 0.000 0.535 60 T N 4.605 119.191 114.554 0.053 0.000 2.999 60 T HA 0.173 4.523 4.350 -0.000 0.000 0.247 60 T C 0.238 174.967 174.700 0.048 0.000 1.012 60 T CA 0.404 62.531 62.100 0.045 0.000 1.048 60 T CB 0.270 69.162 68.868 0.041 0.000 1.020 60 T HN 0.553 nan 8.240 nan 0.000 0.478 61 E N 0.173 120.408 120.200 0.058 0.000 2.308 61 E HA 0.676 5.026 4.350 -0.000 0.000 0.275 61 E C -1.492 175.154 176.600 0.078 0.000 0.890 61 E CA -0.741 55.695 56.400 0.061 0.000 0.754 61 E CB 2.523 32.252 29.700 0.047 0.000 1.207 61 E HN 0.210 nan 8.360 nan 0.000 0.426 62 A N 2.712 125.589 122.820 0.094 0.000 2.393 62 A HA 0.647 4.967 4.320 -0.000 0.000 0.306 62 A C -1.134 176.535 177.584 0.142 0.000 1.050 62 A CA -0.699 51.412 52.037 0.123 0.000 0.724 62 A CB 1.548 20.646 19.000 0.163 0.000 1.248 62 A HN 0.465 nan 8.150 nan 0.000 0.424 63 K N 1.637 122.124 120.400 0.145 0.000 2.502 63 K HA 0.517 4.837 4.320 -0.000 0.000 0.254 63 K C -2.168 174.572 176.600 0.233 0.000 0.947 63 K CA -0.438 55.940 56.287 0.152 0.000 0.834 63 K CB 1.215 33.762 32.500 0.079 0.000 1.112 63 K HN 0.692 nan 8.250 nan 0.000 0.427 64 Y N 4.149 124.531 120.300 0.137 0.000 2.331 64 Y HA 0.482 5.032 4.550 -0.000 0.000 0.334 64 Y C -1.362 174.624 175.900 0.143 0.000 0.960 64 Y CA -0.973 57.233 58.100 0.177 0.000 1.130 64 Y CB 1.303 39.989 38.460 0.376 0.000 1.164 64 Y HN 0.582 nan 8.280 nan 0.000 0.458 65 N N 5.443 123.937 118.700 -0.344 0.000 2.371 65 N HA 0.216 4.956 4.740 -0.000 0.000 0.291 65 N C -1.605 173.753 175.510 -0.252 0.000 1.053 65 N CA -0.707 52.164 53.050 -0.298 0.000 0.870 65 N CB 2.243 40.679 38.487 -0.086 0.000 1.503 65 N HN 0.713 nan 8.380 nan 0.000 0.485 66 E N 1.752 121.787 120.200 -0.275 0.000 2.197 66 E HA 0.477 4.827 4.350 -0.000 0.000 0.281 66 E C -0.865 175.757 176.600 0.038 0.000 0.995 66 E CA -0.553 55.759 56.400 -0.147 0.000 0.808 66 E CB 1.245 30.809 29.700 -0.226 0.000 1.093 66 E HN 0.465 nan 8.360 nan 0.000 0.394 67 F N -0.184 119.760 119.950 -0.010 0.000 2.619 67 F HA 0.397 4.924 4.527 0.000 0.000 0.308 67 F C -0.382 175.571 175.800 0.255 0.000 1.097 67 F CA -1.576 56.475 58.000 0.085 0.000 0.953 67 F CB 0.898 39.904 39.000 0.010 0.000 1.287 67 F HN 0.146 nan 8.300 nan 0.000 0.446 68 N N 1.653 120.552 118.700 0.331 0.000 2.386 68 N HA 0.027 4.767 4.740 -0.000 0.000 0.273 68 N C 1.225 176.754 175.510 0.031 0.000 1.331 68 N CA 0.969 54.049 53.050 0.050 0.000 0.891 68 N CB 1.444 39.967 38.487 0.059 0.000 1.139 68 N HN 1.022 nan 8.380 nan 0.000 0.487 69 G N 3.335 112.036 108.800 -0.166 0.000 2.462 69 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.220 69 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.220 69 G C 1.063 175.985 174.900 0.036 0.000 1.121 69 G CA 0.547 45.581 45.100 -0.111 0.000 0.758 69 G HN 0.614 nan 8.290 nan 0.000 0.559 70 E N -0.503 119.700 120.200 0.004 0.000 2.340 70 E HA -0.005 4.345 4.350 -0.000 0.000 0.198 70 E C 2.508 179.131 176.600 0.038 0.000 0.961 70 E CA 1.240 57.650 56.400 0.017 0.000 0.905 70 E CB 0.192 29.880 29.700 -0.020 0.000 0.884 70 E HN 0.558 nan 8.360 nan 0.000 0.491 71 T N -2.445 112.138 114.554 0.049 0.000 3.044 71 T HA 0.107 4.457 4.350 -0.000 0.000 0.260 71 T C 0.511 175.260 174.700 0.082 0.000 1.019 71 T CA 0.094 62.223 62.100 0.049 0.000 0.921 71 T CB 0.009 68.894 68.868 0.029 0.000 1.053 71 T HN -0.118 nan 8.240 nan 0.000 0.533 72 N N 1.091 119.890 118.700 0.165 0.000 2.678 72 N HA -0.156 4.584 4.740 -0.000 0.000 0.250 72 N C 0.317 175.914 175.510 0.144 0.000 1.136 72 N CA 0.746 53.922 53.050 0.210 0.000 0.757 72 N CB -1.504 37.007 38.487 0.040 0.000 1.135 72 N HN 0.949 nan 8.380 nan 0.000 0.565 76 R N 0.754 121.168 120.500 -0.143 0.000 2.297 76 R HA 0.134 4.474 4.340 -0.000 0.000 0.197 76 R C 0.486 176.752 176.300 -0.057 0.000 0.943 76 R CA 0.771 56.801 56.100 -0.117 0.000 1.038 76 R CB 0.169 30.386 30.300 -0.138 0.000 0.957 76 R HN 0.158 nan 8.270 nan 0.000 0.484 77 E N 0.971 121.147 120.200 -0.040 0.000 2.447 77 E HA -0.033 4.317 4.350 -0.000 0.000 0.195 77 E C -0.381 176.223 176.600 0.006 0.000 1.028 77 E CA -0.058 56.333 56.400 -0.015 0.000 0.876 77 E CB 0.224 29.918 29.700 -0.011 0.000 0.885 77 E HN 0.198 nan 8.360 nan 0.000 0.500 78 D N 1.962 122.369 120.400 0.012 0.000 2.383 78 D HA -0.022 4.618 4.640 -0.000 0.000 0.245 78 D C 0.913 177.269 176.300 0.093 0.000 1.263 78 D CA 0.209 54.241 54.000 0.054 0.000 0.936 78 D CB 0.554 41.382 40.800 0.047 0.000 1.053 78 D HN -0.113 nan 8.370 nan 0.000 0.507 79 K N 2.992 123.432 120.400 0.066 0.000 1.991 79 K HA -0.205 4.115 4.320 -0.000 0.000 0.212 79 K C 0.843 177.487 176.600 0.074 0.000 1.049 79 K CA 1.349 57.671 56.287 0.057 0.000 0.932 79 K CB 0.114 32.636 32.500 0.037 0.000 0.717 79 K HN 0.346 nan 8.250 nan 0.000 0.441 80 D N -0.383 120.066 120.400 0.081 0.000 2.106 80 D HA -0.198 4.442 4.640 -0.000 0.000 0.191 80 D C 1.798 178.155 176.300 0.095 0.000 0.997 80 D CA 1.228 55.274 54.000 0.076 0.000 0.834 80 D CB -0.433 40.414 40.800 0.078 0.000 0.956 80 D HN 0.273 nan 8.370 nan 0.000 0.448 81 Y N 0.981 121.297 120.300 0.027 0.000 2.193 81 Y HA -0.272 4.278 4.550 -0.000 0.000 0.285 81 Y C 1.963 177.878 175.900 0.025 0.000 1.166 81 Y CA 1.899 60.019 58.100 0.034 0.000 1.181 81 Y CB -0.354 38.130 38.460 0.040 0.000 0.976 81 Y HN -0.049 nan 8.280 nan 0.000 0.520 82 N N -0.139 118.666 118.700 0.175 0.000 2.396 82 N HA -0.113 4.627 4.740 -0.000 0.000 0.180 82 N C 1.554 177.069 175.510 0.008 0.000 1.028 82 N CA 1.225 54.329 53.050 0.090 0.000 0.893 82 N CB -0.039 38.499 38.487 0.085 0.000 0.967 82 N HN 0.499 nan 8.380 nan 0.000 0.440 83 E N -0.429 119.772 120.200 0.001 0.000 2.112 83 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 83 E C 0.638 177.215 176.600 -0.039 0.000 0.979 83 E CA 0.563 56.956 56.400 -0.011 0.000 0.814 83 E CB 0.147 29.847 29.700 0.000 0.000 0.762 83 E HN 0.109 nan 8.360 nan 0.000 0.460 87 G N 1.665 110.448 108.800 -0.027 0.000 2.440 87 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.218 87 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.218 87 G C 1.474 176.360 174.900 -0.023 0.000 1.154 87 G CA 1.626 46.712 45.100 -0.023 0.000 0.767 87 G HN 0.454 nan 8.290 nan 0.000 0.552 88 V N 1.270 121.163 119.914 -0.034 0.000 2.239 88 V HA -0.101 4.019 4.120 -0.000 0.000 0.242 88 V C 3.015 179.097 176.094 -0.019 0.000 1.038 88 V CA 2.434 64.717 62.300 -0.028 0.000 1.002 88 V CB -0.399 31.401 31.823 -0.040 0.000 0.641 88 V HN 0.588 nan 8.190 nan 0.000 0.449 89 S N -1.034 114.655 115.700 -0.018 0.000 2.511 89 S HA 0.368 4.838 4.470 -0.000 0.000 0.214 89 S C 1.538 176.137 174.600 -0.002 0.000 0.997 89 S CA 0.901 59.094 58.200 -0.011 0.000 0.908 89 S CB 1.070 64.261 63.200 -0.014 0.000 0.803 89 S HN 1.225 nan 8.310 nan 0.000 0.504 90 G N 0.866 109.668 108.800 0.004 0.000 2.213 90 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.226 90 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.226 90 G C -0.161 174.757 174.900 0.030 0.000 0.992 90 G CA 0.078 45.185 45.100 0.011 0.000 0.632 90 G HN 0.828 nan 8.290 nan 0.000 0.511 91 I N 0.481 121.084 120.570 0.055 0.000 2.680 91 I HA 0.631 4.801 4.170 -0.000 0.000 0.291 91 I C 0.331 176.564 176.117 0.194 0.000 1.244 91 I CA -0.259 61.107 61.300 0.110 0.000 1.042 91 I CB 1.460 39.541 38.000 0.135 0.000 1.277 91 I HN 0.276 nan 8.210 nan 0.000 0.423 92 G N 5.781 114.672 108.800 0.151 0.000 2.511 92 G HA2 0.479 4.439 3.960 -0.000 0.000 0.316 92 G HA3 0.479 4.439 3.960 -0.000 0.000 0.316 92 G C -2.385 172.481 174.900 -0.057 0.000 1.210 92 G CA -1.353 43.837 45.100 0.152 0.000 0.969 92 G HN 0.424 nan 8.290 nan 0.000 0.492 93 P HA -0.144 nan 4.420 nan 0.000 0.216 93 P C 2.082 179.015 177.300 -0.611 0.000 1.150 93 P CA 2.130 64.591 63.100 -1.065 0.000 0.843 93 P CB 0.144 31.570 31.700 -0.455 0.000 0.787 94 A N -0.503 122.165 122.820 -0.254 0.000 2.076 94 A HA -0.233 4.087 4.320 -0.000 0.000 0.220 94 A C 1.980 179.495 177.584 -0.114 0.000 1.160 94 A CA 1.724 53.675 52.037 -0.142 0.000 0.653 94 A CB -0.857 18.106 19.000 -0.062 0.000 0.801 94 A HN 0.262 nan 8.150 nan 0.000 0.455 95 E N -2.095 118.034 120.200 -0.118 0.000 2.332 95 E HA 0.010 4.360 4.350 -0.000 0.000 0.202 95 E C 1.696 178.303 176.600 0.012 0.000 0.877 95 E CA 0.666 57.047 56.400 -0.032 0.000 0.979 95 E CB -0.128 29.582 29.700 0.017 0.000 0.969 95 E HN 0.891 nan 8.360 nan 0.000 0.495 96 Y N 1.040 121.358 120.300 0.031 0.000 2.457 96 Y HA 0.191 4.741 4.550 0.000 0.000 0.292 96 Y C 1.663 177.591 175.900 0.047 0.000 1.125 96 Y CA 0.518 58.630 58.100 0.020 0.000 1.254 96 Y CB -0.353 38.120 38.460 0.023 0.000 1.012 96 Y HN -0.102 nan 8.280 nan 0.000 0.555 97 E N 1.016 121.187 120.200 -0.049 0.000 2.072 97 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 97 E C -0.628 176.071 176.600 0.164 0.000 0.982 97 E CA 1.214 57.715 56.400 0.170 0.000 0.803 97 E CB -0.691 28.999 29.700 -0.017 0.000 0.755 97 E HN 0.419 nan 8.360 nan 0.000 0.453 98 P HA -0.103 nan 4.420 nan 0.000 0.220 98 P C 0.878 178.203 177.300 0.041 0.000 1.152 98 P CA 1.143 64.279 63.100 0.060 0.000 0.812 98 P CB 0.108 31.824 31.700 0.026 0.000 0.792 99 Q N -0.532 119.284 119.800 0.027 0.000 2.084 99 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 99 Q C 2.097 178.046 176.000 -0.085 0.000 0.978 99 Q CA 1.182 56.980 55.803 -0.009 0.000 0.844 99 Q CB -0.728 28.016 28.738 0.010 0.000 0.898 99 Q HN 0.276 nan 8.270 nan 0.000 0.426 100 L N 0.494 121.620 121.223 -0.162 0.000 2.265 100 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 100 L C 2.034 178.666 176.870 -0.397 0.000 1.117 100 L CA 0.975 55.489 54.840 -0.544 0.000 0.782 100 L CB -0.210 41.265 42.059 -0.973 0.000 0.914 100 L HN 0.261 nan 8.230 nan 0.000 0.441 101 E N 0.049 120.227 120.200 -0.036 0.000 2.016 101 E HA -0.174 4.176 4.350 -0.000 0.000 0.190 101 E C 2.167 178.815 176.600 0.080 0.000 0.985 101 E CA 0.878 57.363 56.400 0.142 0.000 0.802 101 E CB 0.061 29.863 29.700 0.170 0.000 0.762 101 E HN 0.366 nan 8.360 nan 0.000 0.448 102 K N 0.704 121.124 120.400 0.034 0.000 2.044 102 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 102 K C 2.202 178.807 176.600 0.008 0.000 1.049 102 K CA 1.297 57.598 56.287 0.022 0.000 0.927 102 K CB -0.219 32.286 32.500 0.009 0.000 0.713 102 K HN 0.055 nan 8.250 nan 0.000 0.443 103 A N 1.183 123.984 122.820 -0.032 0.000 2.019 103 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 103 A C 2.045 179.622 177.584 -0.012 0.000 1.164 103 A CA 1.063 53.073 52.037 -0.045 0.000 0.644 103 A CB -0.344 18.594 19.000 -0.103 0.000 0.805 103 A HN 0.265 nan 8.150 nan 0.000 0.449 104 L N -0.811 120.431 121.223 0.033 0.000 2.240 104 L HA 0.124 4.464 4.340 -0.000 0.000 0.211 104 L C 1.958 178.883 176.870 0.091 0.000 1.106 104 L CA 1.326 56.244 54.840 0.129 0.000 0.793 104 L CB -0.239 42.027 42.059 0.345 0.000 0.927 104 L HN 0.373 nan 8.230 nan 0.000 0.446 105 I N -0.663 119.951 120.570 0.073 0.000 2.500 105 I HA -0.123 4.047 4.170 -0.000 0.000 0.252 105 I C 1.974 178.112 176.117 0.035 0.000 1.142 105 I CA 0.670 62.003 61.300 0.055 0.000 1.451 105 I CB 0.035 38.067 38.000 0.054 0.000 1.093 105 I HN 0.252 nan 8.210 nan 0.000 0.430 106 E N 0.605 120.821 120.200 0.026 0.000 2.481 106 E HA -0.070 4.280 4.350 -0.000 0.000 0.195 106 E C 1.690 178.298 176.600 0.013 0.000 1.047 106 E CA 0.749 57.158 56.400 0.015 0.000 0.867 106 E CB 0.266 29.970 29.700 0.006 0.000 0.858 106 E HN 0.067 nan 8.360 nan 0.000 0.513 107 K N -0.517 119.895 120.400 0.020 0.000 2.425 107 K HA 0.135 4.455 4.320 -0.000 0.000 0.201 107 K C 0.081 176.692 176.600 0.018 0.000 1.128 107 K CA 0.137 56.434 56.287 0.017 0.000 1.000 107 K CB 0.833 33.343 32.500 0.018 0.000 0.961 107 K HN -0.045 nan 8.250 nan 0.000 0.555 108 Q N 0.360 120.175 119.800 0.025 0.000 2.422 108 Q HA -0.175 4.165 4.340 -0.000 0.000 0.245 108 Q C -0.186 175.820 176.000 0.011 0.000 0.922 108 Q CA 1.362 57.176 55.803 0.018 0.000 1.192 108 Q CB -2.345 26.399 28.738 0.011 0.000 1.641 108 Q HN 0.440 nan 8.270 nan 0.000 0.552 109 S N -3.010 112.702 115.700 0.020 0.000 2.596 109 S HA 0.562 5.032 4.470 -0.000 0.000 0.270 109 S C 0.813 175.433 174.600 0.033 0.000 1.155 109 S CA 0.009 58.217 58.200 0.013 0.000 0.827 109 S CB 1.737 64.941 63.200 0.006 0.000 1.130 109 S HN 0.238 nan 8.310 nan 0.000 0.467 110 S N -0.220 115.493 115.700 0.022 0.000 2.507 110 S HA -0.028 4.442 4.470 -0.000 0.000 0.235 110 S C 0.465 175.099 174.600 0.057 0.000 0.988 110 S CA 1.186 59.412 58.200 0.042 0.000 0.944 110 S CB -0.727 62.475 63.200 0.003 0.000 0.762 110 S HN 0.815 nan 8.310 nan 0.000 0.526 111 D N 2.232 122.651 120.400 0.032 0.000 2.619 111 D HA 0.263 4.903 4.640 -0.000 0.000 0.224 111 D C 0.183 176.493 176.300 0.016 0.000 1.133 111 D CA -0.601 53.412 54.000 0.021 0.000 1.017 111 D CB -0.613 40.192 40.800 0.008 0.000 1.077 111 D HN 0.636 nan 8.370 nan 0.000 0.503 112 I N -1.618 118.963 120.570 0.019 0.000 2.676 112 I HA 0.494 4.664 4.170 -0.000 0.000 0.309 112 I C 0.144 176.242 176.117 -0.030 0.000 0.990 112 I CA -1.133 60.160 61.300 -0.012 0.000 1.168 112 I CB 1.056 39.030 38.000 -0.043 0.000 1.343 112 I HN -0.170 nan 8.210 nan 0.000 0.482 113 D N 3.076 123.452 120.400 -0.040 0.000 2.400 113 D HA 0.195 4.835 4.640 -0.000 0.000 0.238 113 D C 0.236 176.497 176.300 -0.065 0.000 1.157 113 D CA -0.060 53.915 54.000 -0.043 0.000 0.889 113 D CB 1.328 42.104 40.800 -0.040 0.000 1.199 113 D HN 0.530 nan 8.370 nan 0.000 0.436 114 V N -0.984 118.894 119.914 -0.059 0.000 3.083 114 V HA 0.398 4.518 4.120 -0.000 0.000 0.306 114 V C 0.384 176.428 176.094 -0.082 0.000 1.077 114 V CA -0.739 61.514 62.300 -0.078 0.000 1.073 114 V CB 0.807 32.591 31.823 -0.065 0.000 1.081 114 V HN 0.342 nan 8.190 nan 0.000 0.474 115 I N 3.257 123.765 120.570 -0.103 0.000 2.306 115 I HA 0.271 4.441 4.170 -0.000 0.000 0.288 115 I C 0.784 176.851 176.117 -0.084 0.000 1.036 115 I CA -0.317 60.931 61.300 -0.086 0.000 1.221 115 I CB 1.234 39.180 38.000 -0.090 0.000 1.385 115 I HN 0.902 nan 8.210 nan 0.000 0.472 116 T N 1.962 116.482 114.554 -0.058 0.000 2.934 116 T HA 0.280 4.630 4.350 -0.000 0.000 0.306 116 T C 1.241 175.909 174.700 -0.054 0.000 1.042 116 T CA 0.287 62.356 62.100 -0.052 0.000 1.145 116 T CB 1.171 70.018 68.868 -0.035 0.000 0.982 116 T HN 1.068 nan 8.240 nan 0.000 0.544 117 G N 1.669 110.432 108.800 -0.062 0.000 2.176 117 G HA2 0.088 4.048 3.960 -0.000 0.000 0.232 117 G HA3 0.088 4.048 3.960 -0.000 0.000 0.232 117 G C 0.334 175.167 174.900 -0.113 0.000 0.986 117 G CA -0.191 44.873 45.100 -0.060 0.000 0.643 117 G HN 1.919 nan 8.290 nan 0.000 0.522 118 A N -0.553 122.158 122.820 -0.182 0.000 2.958 118 A HA 0.676 4.996 4.320 -0.000 0.000 0.214 118 A C 1.195 178.617 177.584 -0.271 0.000 0.902 118 A CA 1.401 53.221 52.037 -0.361 0.000 1.136 118 A CB -0.286 18.291 19.000 -0.704 0.000 1.250 118 A HN 0.509 nan 8.150 nan 0.000 0.497 119 T N -0.404 114.056 114.554 -0.157 0.000 2.746 119 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 119 T C 2.193 176.839 174.700 -0.090 0.000 1.039 119 T CA 2.284 64.320 62.100 -0.106 0.000 1.142 119 T CB -0.015 68.811 68.868 -0.071 0.000 0.866 119 T HN 0.510 nan 8.240 nan 0.000 0.444 120 S N 0.509 116.156 115.700 -0.089 0.000 2.368 120 S HA -0.111 4.359 4.470 -0.000 0.000 0.225 120 S C 2.387 176.968 174.600 -0.032 0.000 1.030 120 S CA 1.521 59.688 58.200 -0.054 0.000 0.999 120 S CB -0.395 62.775 63.200 -0.050 0.000 0.844 120 S HN 0.450 nan 8.310 nan 0.000 0.459 121 S N 0.912 116.563 115.700 -0.080 0.000 2.357 121 S HA -0.025 4.445 4.470 -0.000 0.000 0.221 121 S C 2.173 176.796 174.600 0.037 0.000 1.031 121 S CA 1.173 59.389 58.200 0.027 0.000 0.982 121 S CB -0.516 62.640 63.200 -0.073 0.000 0.853 121 S HN 0.560 nan 8.310 nan 0.000 0.458 122 S N 2.174 117.824 115.700 -0.085 0.000 2.372 122 S HA -0.205 4.265 4.470 -0.000 0.000 0.227 122 S C 1.671 176.275 174.600 0.006 0.000 1.044 122 S CA 1.681 59.827 58.200 -0.089 0.000 1.050 122 S CB -0.675 62.453 63.200 -0.120 0.000 0.901 122 S HN 0.562 nan 8.310 nan 0.000 0.447 123 N N 0.456 119.158 118.700 0.003 0.000 2.142 123 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 123 N C 2.013 177.555 175.510 0.053 0.000 1.023 123 N CA 1.055 54.119 53.050 0.023 0.000 0.852 123 N CB -0.116 38.373 38.487 0.004 0.000 0.998 123 N HN 0.464 nan 8.380 nan 0.000 0.424 124 Q N 0.491 120.337 119.800 0.076 0.000 1.993 124 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 124 Q C 1.877 177.937 176.000 0.100 0.000 0.984 124 Q CA 1.433 57.298 55.803 0.105 0.000 0.837 124 Q CB -0.241 28.596 28.738 0.166 0.000 0.902 124 Q HN 0.375 nan 8.270 nan 0.000 0.423 125 F N 1.288 121.168 119.950 -0.117 0.000 2.032 125 F HA -0.337 4.190 4.527 -0.000 0.000 0.297 125 F C 2.038 177.724 175.800 -0.189 0.000 1.125 125 F CA 2.343 60.122 58.000 -0.368 0.000 1.202 125 F CB -0.124 38.494 39.000 -0.636 0.000 0.958 125 F HN 0.027 nan 8.300 nan 0.000 0.491 126 K N 0.082 120.646 120.400 0.274 0.000 2.089 126 K HA -0.250 4.070 4.320 -0.000 0.000 0.210 126 K C 2.012 178.617 176.600 0.008 0.000 1.048 126 K CA 2.139 58.526 56.287 0.167 0.000 0.926 126 K CB -0.284 32.290 32.500 0.122 0.000 0.714 126 K HN 0.353 nan 8.250 nan 0.000 0.448 127 K N 0.566 120.963 120.400 -0.004 0.000 2.148 127 K HA -0.048 4.272 4.320 -0.000 0.000 0.204 127 K C 2.033 178.597 176.600 -0.059 0.000 1.050 127 K CA 0.809 57.083 56.287 -0.022 0.000 0.942 127 K CB 0.023 32.522 32.500 -0.001 0.000 0.724 127 K HN 0.100 nan 8.250 nan 0.000 0.446 128 L N 0.104 121.260 121.223 -0.112 0.000 2.131 128 L HA -0.070 4.270 4.340 -0.000 0.000 0.206 128 L C 2.468 179.217 176.870 -0.201 0.000 1.087 128 L CA 0.709 55.468 54.840 -0.136 0.000 0.767 128 L CB -0.386 41.592 42.059 -0.136 0.000 0.917 128 L HN 0.144 nan 8.230 nan 0.000 0.441 129 A N -0.120 122.512 122.820 -0.313 0.000 1.972 129 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 129 A C 2.144 179.653 177.584 -0.125 0.000 1.169 129 A CA 1.499 53.380 52.037 -0.261 0.000 0.635 129 A CB -0.362 18.493 19.000 -0.242 0.000 0.810 129 A HN 0.425 nan 8.150 nan 0.000 0.446 130 E N -0.614 119.533 120.200 -0.089 0.000 2.058 130 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 130 E C 2.108 178.672 176.600 -0.061 0.000 0.997 130 E CA 1.591 57.957 56.400 -0.057 0.000 0.801 130 E CB -0.104 29.573 29.700 -0.037 0.000 0.746 130 E HN 0.474 nan 8.360 nan 0.000 0.450 131 K N 0.710 121.075 120.400 -0.059 0.000 2.097 131 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 131 K C 1.860 178.429 176.600 -0.052 0.000 1.050 131 K CA 0.649 56.909 56.287 -0.044 0.000 0.938 131 K CB -0.384 32.100 32.500 -0.027 0.000 0.718 131 K HN -0.013 nan 8.250 nan 0.000 0.442 132 V N 0.348 120.221 119.914 -0.068 0.000 2.488 132 V HA -0.082 4.038 4.120 -0.000 0.000 0.246 132 V C 1.986 177.994 176.094 -0.143 0.000 1.046 132 V CA 1.228 63.489 62.300 -0.066 0.000 1.053 132 V CB -0.157 31.640 31.823 -0.043 0.000 0.679 132 V HN 0.309 nan 8.190 nan 0.000 0.458 133 L N -0.004 121.137 121.223 -0.136 0.000 2.093 133 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 133 L C 2.505 179.273 176.870 -0.169 0.000 1.085 133 L CA 2.103 56.847 54.840 -0.161 0.000 0.755 133 L CB -0.584 41.414 42.059 -0.102 0.000 0.904 133 L HN 0.359 nan 8.230 nan 0.000 0.435 134 K N 0.446 120.775 120.400 -0.119 0.000 2.002 134 K HA -0.199 4.121 4.320 -0.000 0.000 0.209 134 K C 1.877 178.406 176.600 -0.118 0.000 1.048 134 K CA 1.805 58.035 56.287 -0.095 0.000 0.930 134 K CB -0.036 32.429 32.500 -0.059 0.000 0.714 134 K HN 0.171 nan 8.250 nan 0.000 0.438 135 N N 0.684 119.314 118.700 -0.117 0.000 2.205 135 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 135 N C 1.527 176.871 175.510 -0.278 0.000 1.015 135 N CA 1.347 54.343 53.050 -0.090 0.000 0.862 135 N CB -0.382 38.115 38.487 0.016 0.000 0.986 135 N HN 0.400 nan 8.380 nan 0.000 0.429 136 A N 0.990 123.434 122.820 -0.627 0.000 1.968 136 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 136 A C 1.956 179.280 177.584 -0.433 0.000 1.169 136 A CA 1.038 52.388 52.037 -1.145 0.000 0.638 136 A CB -0.255 18.138 19.000 -1.011 0.000 0.812 136 A HN 0.306 nan 8.150 nan 0.000 0.446 137 E N -0.090 119.966 120.200 -0.240 0.000 2.274 137 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 137 E C 0.919 177.484 176.600 -0.058 0.000 0.996 137 E CA 0.968 57.300 56.400 -0.114 0.000 0.840 137 E CB -0.066 29.583 29.700 -0.085 0.000 0.772 137 E HN 0.747 nan 8.360 nan 0.000 0.491 138 E N -0.006 120.163 120.200 -0.052 0.000 2.444 138 E HA 0.119 4.469 4.350 -0.000 0.000 0.191 138 E C 0.721 177.354 176.600 0.056 0.000 1.041 138 E CA 0.075 56.476 56.400 0.001 0.000 0.883 138 E CB 0.638 30.339 29.700 0.001 0.000 1.024 138 E HN 0.244 nan 8.360 nan 0.000 0.470 139 G N 3.387 112.243 108.800 0.094 0.000 2.402 139 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.300 139 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.300 139 G C 0.035 175.094 174.900 0.265 0.000 0.987 139 G CA 0.952 46.199 45.100 0.245 0.000 0.881 139 G HN 0.374 nan 8.290 nan 0.000 0.512 140 K N -0.609 119.958 120.400 0.278 0.000 2.267 140 K HA 0.536 4.856 4.320 -0.000 0.000 0.282 140 K C 0.850 177.565 176.600 0.191 0.000 1.078 140 K CA -0.194 56.198 56.287 0.175 0.000 0.903 140 K CB 1.286 33.853 32.500 0.111 0.000 1.111 140 K HN -0.029 nan 8.250 nan 0.000 0.475 141 T N 1.248 115.799 114.554 -0.005 0.000 3.055 141 T HA -0.100 4.250 4.350 -0.000 0.000 0.265 141 T C 0.510 175.165 174.700 -0.074 0.000 1.111 141 T CA 0.505 62.491 62.100 -0.189 0.000 1.118 141 T CB -0.065 68.673 68.868 -0.215 0.000 0.909 141 T HN 0.709 nan 8.240 nan 0.000 0.501 142 E N 1.175 121.371 120.200 -0.007 0.000 2.418 142 E HA 0.340 4.690 4.350 -0.000 0.000 0.261 142 E C -0.279 176.337 176.600 0.027 0.000 1.070 142 E CA -0.479 55.924 56.400 0.005 0.000 0.931 142 E CB 0.501 30.209 29.700 0.014 0.000 0.954 142 E HN 0.303 nan 8.360 nan 0.000 0.439 143 A N 3.290 126.121 122.820 0.019 0.000 2.362 143 A HA 0.344 4.664 4.320 -0.000 0.000 0.276 143 A C -0.319 177.285 177.584 0.034 0.000 1.153 143 A CA -0.354 51.700 52.037 0.030 0.000 0.813 143 A CB 0.591 19.602 19.000 0.020 0.000 1.081 143 A HN 0.607 nan 8.150 nan 0.000 0.507 144 T N 2.082 116.661 114.554 0.042 0.000 2.940 144 T HA 0.615 4.965 4.350 -0.000 0.000 0.288 144 T C -0.432 174.292 174.700 0.039 0.000 1.033 144 T CA -0.661 61.461 62.100 0.037 0.000 1.033 144 T CB 1.048 69.937 68.868 0.035 0.000 1.079 144 T HN 0.296 nan 8.240 nan 0.000 0.496 145 L N 1.713 122.957 121.223 0.035 0.000 2.344 145 L HA 0.822 5.162 4.340 -0.000 0.000 0.272 145 L C -0.018 176.870 176.870 0.029 0.000 1.035 145 L CA -0.548 54.314 54.840 0.037 0.000 0.807 145 L CB 1.480 43.559 42.059 0.034 0.000 1.237 145 L HN 0.568 nan 8.230 nan 0.000 0.442 146 V N 0.109 120.041 119.914 0.030 0.000 3.202 146 V HA 0.578 4.698 4.120 -0.000 0.000 0.306 146 V C -1.282 174.824 176.094 0.021 0.000 1.283 146 V CA -0.828 61.485 62.300 0.022 0.000 1.065 146 V CB 2.657 34.493 31.823 0.022 0.000 1.079 146 V HN 0.700 nan 8.190 nan 0.000 0.448 147 D N 0.000 120.409 120.400 0.016 0.000 6.856 147 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 147 D CA 0.000 54.008 54.000 0.014 0.000 0.868 147 D CB 0.000 40.806 40.800 0.010 0.000 0.688 147 D HN 0.000 nan 8.370 nan 0.000 0.683