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 2d2a_1_A DATA FIRST_RESID 9 DATA SEQUENCE NPQDFAWQGL TLTPAAAIHI RELVAKQPGM VGVRLGVKQT GCAGFGYVLD DATA SEQUENCE SVSEPDKDDL LFEHDGAKLF VPLQAMPFID GTEVDFVREG LNQIFKFHNP DATA SEQUENCE KAQNECGCGE SFGV 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.541 175.510 0.052 0.000 1.280 9 N CA 0.000 53.083 53.050 0.055 0.000 0.885 9 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 10 P HA 0.413 nan 4.420 nan 0.000 0.300 10 P C 0.279 177.692 177.300 0.189 0.000 0.868 10 P CA 1.041 64.214 63.100 0.121 0.000 1.471 10 P CB 0.465 32.237 31.700 0.121 0.000 0.885 11 Q N -1.290 118.707 119.800 0.328 0.000 2.509 11 Q HA 0.312 4.652 4.340 -0.000 0.000 0.358 11 Q C -1.791 174.502 176.000 0.489 0.000 0.631 11 Q CA -0.099 56.031 55.803 0.545 0.000 1.017 11 Q CB -0.615 28.402 28.738 0.464 0.000 1.108 11 Q HN -0.073 nan 8.270 nan 0.000 0.479 12 D N -0.177 120.434 120.400 0.352 0.000 4.353 12 D HA -0.142 4.498 4.640 -0.000 0.000 0.242 12 D C -0.979 175.306 176.300 -0.025 0.000 1.063 12 D CA 1.513 55.596 54.000 0.139 0.000 1.224 12 D CB -1.113 39.716 40.800 0.047 0.000 0.831 12 D HN 0.530 nan 8.370 nan 0.000 0.405 13 F N -0.110 119.760 119.950 -0.133 0.000 3.196 13 F HA 0.327 4.854 4.527 -0.000 0.000 0.379 13 F C 0.679 176.108 175.800 -0.617 0.000 1.175 13 F CA 0.193 57.949 58.000 -0.406 0.000 0.940 13 F CB 0.361 38.983 39.000 -0.631 0.000 1.548 13 F HN 0.497 nan 8.300 nan 0.000 0.508 14 A N 0.882 123.583 122.820 -0.199 0.000 1.637 14 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 14 A C -0.333 177.111 177.584 -0.233 0.000 1.243 14 A CA 0.771 52.732 52.037 -0.126 0.000 0.702 14 A CB -1.638 17.331 19.000 -0.050 0.000 1.179 14 A HN 0.502 nan 8.150 nan 0.000 0.227 15 W N 0.706 122.079 121.300 0.122 0.000 2.497 15 W HA 0.562 5.222 4.660 -0.000 0.000 0.359 15 W C 1.598 178.161 176.519 0.073 0.000 1.131 15 W CA -0.258 57.142 57.345 0.090 0.000 1.280 15 W CB 0.754 30.280 29.460 0.110 0.000 1.319 15 W HN 0.732 nan 8.180 nan 0.000 0.626 16 Q N 1.437 121.412 119.800 0.293 0.000 2.163 16 Q HA 0.383 4.723 4.340 -0.000 0.000 0.198 16 Q C 0.863 176.914 176.000 0.086 0.000 0.954 16 Q CA 0.973 56.862 55.803 0.143 0.000 0.851 16 Q CB 0.323 29.103 28.738 0.070 0.000 0.928 16 Q HN 0.721 nan 8.270 nan 0.000 0.459 17 G N 0.479 109.277 108.800 -0.002 0.000 2.331 17 G HA2 0.067 4.027 3.960 -0.000 0.000 0.479 17 G HA3 0.067 4.027 3.960 -0.000 0.000 0.479 17 G C -1.584 172.900 174.900 -0.693 0.000 1.262 17 G CA -0.761 44.116 45.100 -0.372 0.000 1.029 17 G HN 0.087 nan 8.290 nan 0.000 0.487 18 L N 0.109 120.496 121.223 -1.394 0.000 2.327 18 L HA 0.857 5.197 4.340 -0.000 0.000 0.258 18 L C 0.575 177.176 176.870 -0.449 0.000 1.024 18 L CA -0.442 53.965 54.840 -0.721 0.000 0.825 18 L CB 2.159 43.873 42.059 -0.575 0.000 1.386 18 L HN 1.178 nan 8.230 nan 0.000 0.417 19 T N -1.075 113.350 114.554 -0.214 0.000 2.916 19 T HA 0.739 5.089 4.350 -0.000 0.000 0.292 19 T C -0.751 173.903 174.700 -0.076 0.000 1.055 19 T CA -0.769 61.255 62.100 -0.126 0.000 1.009 19 T CB 1.974 70.762 68.868 -0.133 0.000 1.118 19 T HN 0.389 nan 8.240 nan 0.000 0.497 20 L N 2.702 123.864 121.223 -0.101 0.000 2.341 20 L HA 0.507 4.847 4.340 -0.000 0.000 0.278 20 L C 0.918 177.694 176.870 -0.157 0.000 1.005 20 L CA -1.079 53.730 54.840 -0.052 0.000 0.818 20 L CB 2.261 44.343 42.059 0.038 0.000 1.259 20 L HN 1.061 nan 8.230 nan 0.000 0.418 21 T N -0.616 113.898 114.554 -0.066 0.000 2.860 21 T HA 0.162 4.512 4.350 -0.000 0.000 0.299 21 T C -1.835 172.860 174.700 -0.007 0.000 1.045 21 T CA -1.375 60.681 62.100 -0.073 0.000 1.071 21 T CB 0.906 69.758 68.868 -0.028 0.000 0.985 21 T HN 0.352 nan 8.240 nan 0.000 0.537 22 P HA -0.151 nan 4.420 nan 0.000 0.217 22 P C 1.636 178.994 177.300 0.097 0.000 1.151 22 P CA 1.725 64.891 63.100 0.109 0.000 0.849 22 P CB -0.313 31.442 31.700 0.093 0.000 0.787 23 A N -0.210 122.656 122.820 0.077 0.000 1.902 23 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 23 A C 2.349 180.016 177.584 0.139 0.000 1.181 23 A CA 2.120 54.216 52.037 0.099 0.000 0.623 23 A CB -1.544 17.506 19.000 0.082 0.000 0.818 23 A HN 0.215 nan 8.150 nan 0.000 0.443 24 A N -0.189 122.728 122.820 0.162 0.000 1.898 24 A HA 0.212 4.532 4.320 -0.000 0.000 0.216 24 A C 2.502 180.216 177.584 0.216 0.000 1.181 24 A CA 1.940 54.125 52.037 0.246 0.000 0.620 24 A CB -0.999 18.165 19.000 0.273 0.000 0.819 24 A HN 1.018 nan 8.150 nan 0.000 0.442 25 A N 0.212 123.130 122.820 0.163 0.000 1.883 25 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 25 A C 2.017 179.660 177.584 0.098 0.000 1.186 25 A CA 1.707 53.832 52.037 0.147 0.000 0.624 25 A CB -0.526 18.591 19.000 0.195 0.000 0.822 25 A HN 0.404 nan 8.150 nan 0.000 0.444 26 I N -0.523 120.098 120.570 0.084 0.000 2.179 26 I HA -0.231 3.939 4.170 -0.000 0.000 0.242 26 I C 2.373 178.494 176.117 0.007 0.000 1.088 26 I CA 1.849 63.176 61.300 0.045 0.000 1.357 26 I CB -1.692 36.339 38.000 0.051 0.000 1.051 26 I HN 0.547 nan 8.210 nan 0.000 0.409 27 H N 0.762 119.744 119.070 -0.146 0.000 2.457 27 H HA -0.038 4.518 4.556 -0.000 0.000 0.294 27 H C 2.342 177.582 175.328 -0.147 0.000 1.064 27 H CA 1.123 56.978 56.048 -0.322 0.000 1.330 27 H CB 0.427 29.640 29.762 -0.915 0.000 1.395 27 H HN 0.254 nan 8.280 nan 0.000 0.541 28 I N 0.178 120.748 120.570 0.001 0.000 2.333 28 I HA -0.204 3.966 4.170 -0.000 0.000 0.246 28 I C 2.517 178.606 176.117 -0.047 0.000 1.106 28 I CA 0.702 62.019 61.300 0.028 0.000 1.411 28 I CB -0.202 37.862 38.000 0.106 0.000 1.082 28 I HN 0.152 nan 8.210 nan 0.000 0.420 29 R N 0.776 121.259 120.500 -0.028 0.000 2.127 29 R HA -0.174 4.165 4.340 -0.000 0.000 0.238 29 R C 2.040 178.300 176.300 -0.067 0.000 1.134 29 R CA 1.284 57.367 56.100 -0.029 0.000 0.975 29 R CB -0.143 30.153 30.300 -0.007 0.000 0.865 29 R HN 0.450 nan 8.270 nan 0.000 0.447 30 E N 0.123 120.248 120.200 -0.125 0.000 2.112 30 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 30 E C 1.870 178.368 176.600 -0.170 0.000 0.979 30 E CA 0.702 57.013 56.400 -0.147 0.000 0.814 30 E CB 0.114 29.703 29.700 -0.185 0.000 0.762 30 E HN 0.301 nan 8.360 nan 0.000 0.460 31 L N 0.539 121.623 121.223 -0.231 0.000 2.131 31 L HA -0.103 4.237 4.340 -0.000 0.000 0.206 31 L C 2.358 179.183 176.870 -0.076 0.000 1.087 31 L CA 0.391 55.133 54.840 -0.164 0.000 0.767 31 L CB -0.223 41.730 42.059 -0.177 0.000 0.917 31 L HN 0.024 nan 8.230 nan 0.000 0.441 32 V N 0.289 120.170 119.914 -0.055 0.000 2.546 32 V HA -0.310 3.810 4.120 -0.000 0.000 0.254 32 V C 2.507 178.587 176.094 -0.023 0.000 1.076 32 V CA 1.942 64.229 62.300 -0.022 0.000 1.087 32 V CB -0.903 30.916 31.823 -0.007 0.000 0.674 32 V HN 0.512 nan 8.190 nan 0.000 0.470 33 A N -0.650 122.149 122.820 -0.036 0.000 1.973 33 A HA 0.052 4.371 4.320 -0.000 0.000 0.210 33 A C 2.168 179.737 177.584 -0.025 0.000 1.200 33 A CA 0.430 52.451 52.037 -0.028 0.000 0.707 33 A CB -0.095 18.885 19.000 -0.034 0.000 0.862 33 A HN 0.462 nan 8.150 nan 0.000 0.461 34 K N -0.607 119.772 120.400 -0.034 0.000 2.366 34 K HA -0.004 4.316 4.320 -0.000 0.000 0.198 34 K C 0.513 177.103 176.600 -0.018 0.000 1.044 34 K CA 0.595 56.867 56.287 -0.025 0.000 0.973 34 K CB 0.125 32.606 32.500 -0.031 0.000 0.767 34 K HN 0.512 nan 8.250 nan 0.000 0.475 35 Q N 1.245 121.034 119.800 -0.018 0.000 2.337 35 Q HA 0.210 4.550 4.340 -0.000 0.000 0.264 35 Q C -2.665 173.331 176.000 -0.008 0.000 1.007 35 Q CA -2.359 53.438 55.803 -0.011 0.000 0.727 35 Q CB 2.107 30.839 28.738 -0.010 0.000 1.256 35 Q HN -0.121 nan 8.270 nan 0.000 0.467 36 P HA 0.107 nan 4.420 nan 0.000 0.274 36 P C 0.546 177.843 177.300 -0.005 0.000 1.231 36 P CA 0.942 64.039 63.100 -0.005 0.000 0.790 36 P CB 1.285 32.982 31.700 -0.004 0.000 0.951 37 G N 1.496 110.293 108.800 -0.005 0.000 2.322 37 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.264 37 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.264 37 G C 0.402 175.297 174.900 -0.009 0.000 0.992 37 G CA 0.573 45.667 45.100 -0.009 0.000 0.624 37 G HN 0.628 nan 8.290 nan 0.000 0.543 38 M N 2.052 121.650 119.600 -0.003 0.000 2.251 38 M HA 0.399 4.879 4.480 -0.000 0.000 0.346 38 M C 1.761 178.073 176.300 0.021 0.000 1.499 38 M CA 0.365 55.668 55.300 0.004 0.000 1.128 38 M CB 1.008 33.612 32.600 0.005 0.000 1.809 38 M HN 0.489 nan 8.290 nan 0.000 0.464 39 V N 2.356 122.290 119.914 0.033 0.000 3.307 39 V HA 0.596 4.716 4.120 -0.000 0.000 0.253 39 V C 0.669 176.860 176.094 0.162 0.000 1.149 39 V CA 0.896 63.249 62.300 0.087 0.000 1.112 39 V CB -0.615 31.262 31.823 0.091 0.000 0.777 39 V HN 0.960 nan 8.190 nan 0.000 0.464 40 G N -0.307 108.586 108.800 0.156 0.000 2.321 40 G HA2 0.485 4.445 3.960 -0.000 0.000 0.296 40 G HA3 0.485 4.445 3.960 -0.000 0.000 0.296 40 G C -1.248 173.745 174.900 0.154 0.000 1.287 40 G CA 0.044 45.263 45.100 0.200 0.000 0.846 40 G HN 1.137 nan 8.290 nan 0.000 0.508 41 V N -2.102 117.896 119.914 0.140 0.000 2.994 41 V HA 0.969 5.089 4.120 -0.000 0.000 0.318 41 V C -0.141 176.039 176.094 0.144 0.000 1.085 41 V CA -1.064 61.279 62.300 0.072 0.000 0.998 41 V CB 1.857 33.653 31.823 -0.045 0.000 1.063 41 V HN 1.129 nan 8.190 nan 0.000 0.447 42 R N 2.609 123.160 120.500 0.084 0.000 2.502 42 R HA 0.597 4.937 4.340 -0.000 0.000 0.300 42 R C -1.775 174.546 176.300 0.035 0.000 0.984 42 R CA -0.732 55.435 56.100 0.111 0.000 0.882 42 R CB 1.772 32.126 30.300 0.091 0.000 1.180 42 R HN 0.969 nan 8.270 nan 0.000 0.444 43 L N 4.514 125.761 121.223 0.040 0.000 2.278 43 L HA 0.484 4.824 4.340 -0.000 0.000 0.287 43 L C 0.364 177.224 176.870 -0.018 0.000 1.072 43 L CA -0.193 54.641 54.840 -0.011 0.000 0.819 43 L CB 1.318 43.382 42.059 0.009 0.000 1.176 43 L HN 0.901 nan 8.230 nan 0.000 0.435 44 G N 3.017 111.785 108.800 -0.054 0.000 2.667 44 G HA2 0.622 4.581 3.960 -0.000 0.000 0.310 44 G HA3 0.622 4.581 3.960 -0.000 0.000 0.310 44 G C -1.068 173.752 174.900 -0.133 0.000 1.259 44 G CA -0.407 44.646 45.100 -0.078 0.000 1.019 44 G HN 0.488 nan 8.290 nan 0.000 0.496 45 V N -4.146 115.658 119.914 -0.182 0.000 2.789 45 V HA 1.010 5.130 4.120 -0.000 0.000 0.311 45 V C -0.318 175.671 176.094 -0.176 0.000 1.073 45 V CA -0.405 61.739 62.300 -0.260 0.000 0.921 45 V CB 0.910 32.478 31.823 -0.426 0.000 1.009 45 V HN 1.233 nan 8.190 nan 0.000 0.426 46 K N 2.388 122.709 120.400 -0.131 0.000 2.259 46 K HA 0.821 5.141 4.320 -0.000 0.000 0.249 46 K C -0.307 176.208 176.600 -0.142 0.000 0.942 46 K CA -0.932 55.291 56.287 -0.106 0.000 0.816 46 K CB 1.444 33.892 32.500 -0.087 0.000 1.155 46 K HN 0.914 nan 8.250 nan 0.000 0.428 47 Q N 1.106 120.770 119.800 -0.225 0.000 2.332 47 Q HA 0.468 4.808 4.340 -0.000 0.000 0.263 47 Q C 0.579 176.403 176.000 -0.294 0.000 0.979 47 Q CA 0.302 55.844 55.803 -0.435 0.000 0.885 47 Q CB 1.016 29.540 28.738 -0.357 0.000 1.218 47 Q HN 0.933 nan 8.270 nan 0.000 0.405 48 T N -2.268 112.087 114.554 -0.331 0.000 2.645 48 T HA 0.770 5.120 4.350 -0.000 0.000 0.300 48 T C 0.557 175.147 174.700 -0.184 0.000 1.210 48 T CA -0.447 61.537 62.100 -0.195 0.000 1.034 48 T CB 0.909 69.707 68.868 -0.116 0.000 1.537 48 T HN 0.904 nan 8.240 nan 0.000 0.492 49 G N -0.268 108.467 108.800 -0.109 0.000 2.634 49 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.309 49 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.309 49 G C 1.289 176.140 174.900 -0.082 0.000 1.265 49 G CA 0.852 45.904 45.100 -0.080 0.000 0.998 49 G HN 1.446 nan 8.290 nan 0.000 0.551 50 C N 0.055 119.317 119.300 -0.064 0.000 7.537 50 C HA 0.580 5.040 4.460 -0.000 0.000 0.274 50 C C 3.031 177.959 174.990 -0.103 0.000 1.318 50 C CA 2.478 61.458 59.018 -0.064 0.000 1.943 50 C CB -0.798 26.924 27.740 -0.030 0.000 1.883 50 C HN 1.749 nan 8.230 nan 0.000 0.359 51 A N 0.321 123.098 122.820 -0.072 0.000 2.640 51 A HA 0.521 4.841 4.320 -0.000 0.000 0.282 51 A C 0.849 178.309 177.584 -0.206 0.000 1.357 51 A CA 0.559 52.523 52.037 -0.121 0.000 0.946 51 A CB -1.091 17.925 19.000 0.028 0.000 1.065 51 A HN 0.846 nan 8.150 nan 0.000 0.541 52 G N -0.896 107.772 108.800 -0.220 0.000 2.712 52 G HA2 0.420 4.380 3.960 -0.000 0.000 0.258 52 G HA3 0.420 4.380 3.960 -0.000 0.000 0.258 52 G C -0.592 174.060 174.900 -0.412 0.000 1.241 52 G CA 0.108 45.114 45.100 -0.158 0.000 0.923 52 G HN 0.281 nan 8.290 nan 0.000 0.548 53 F N -1.602 118.266 119.950 -0.137 0.000 2.684 53 F HA 0.455 4.982 4.527 -0.000 0.000 0.329 53 F C 0.296 175.942 175.800 -0.257 0.000 1.094 53 F CA -0.416 57.439 58.000 -0.241 0.000 1.116 53 F CB 1.295 40.116 39.000 -0.297 0.000 1.366 53 F HN 0.810 nan 8.300 nan 0.000 0.567 54 G N 1.638 110.375 108.800 -0.104 0.000 2.448 54 G HA2 0.580 4.540 3.960 -0.000 0.000 0.324 54 G HA3 0.580 4.540 3.960 -0.000 0.000 0.324 54 G C -1.791 172.970 174.900 -0.232 0.000 1.203 54 G CA -0.630 44.415 45.100 -0.091 0.000 0.954 54 G HN 0.370 nan 8.290 nan 0.000 0.480 55 Y N -0.080 120.127 120.300 -0.155 0.000 2.326 55 Y HA 0.433 4.983 4.550 -0.000 0.000 0.333 55 Y C 0.501 176.209 175.900 -0.320 0.000 1.240 55 Y CA -0.071 57.799 58.100 -0.383 0.000 1.365 55 Y CB 1.856 39.799 38.460 -0.861 0.000 1.289 55 Y HN 0.226 nan 8.280 nan 0.000 0.548 56 V N 4.807 124.628 119.914 -0.156 0.000 2.555 56 V HA 0.177 4.297 4.120 -0.000 0.000 0.283 56 V C -0.745 175.300 176.094 -0.082 0.000 1.020 56 V CA -0.855 61.401 62.300 -0.075 0.000 0.883 56 V CB 1.404 33.199 31.823 -0.047 0.000 1.030 56 V HN 0.606 nan 8.190 nan 0.000 0.448 57 L N 4.009 125.212 121.223 -0.033 0.000 2.276 57 L HA 0.640 4.980 4.340 -0.000 0.000 0.286 57 L C -0.794 176.057 176.870 -0.032 0.000 1.061 57 L CA 0.287 55.098 54.840 -0.047 0.000 0.807 57 L CB 1.406 43.403 42.059 -0.103 0.000 1.177 57 L HN 0.620 nan 8.230 nan 0.000 0.429 58 D N 1.805 122.184 120.400 -0.035 0.000 2.732 58 D HA 0.174 4.814 4.640 -0.000 0.000 0.229 58 D C -0.809 175.488 176.300 -0.005 0.000 1.152 58 D CA -0.251 53.745 54.000 -0.006 0.000 0.854 58 D CB 2.612 43.413 40.800 0.001 0.000 1.590 58 D HN 0.310 nan 8.370 nan 0.000 0.468 59 S N 0.489 116.196 115.700 0.012 0.000 2.549 59 S HA 0.278 4.748 4.470 -0.000 0.000 0.286 59 S C -0.301 174.301 174.600 0.004 0.000 1.314 59 S CA -0.199 58.012 58.200 0.017 0.000 1.062 59 S CB 0.410 63.623 63.200 0.022 0.000 0.865 59 S HN 0.279 nan 8.310 nan 0.000 0.498 60 V N 3.974 123.890 119.914 0.004 0.000 2.876 60 V HA 0.650 4.770 4.120 -0.000 0.000 0.312 60 V C 0.233 176.288 176.094 -0.065 0.000 1.085 60 V CA -0.248 62.023 62.300 -0.048 0.000 0.945 60 V CB 2.403 34.168 31.823 -0.096 0.000 1.017 60 V HN 0.984 nan 8.190 nan 0.000 0.428 61 S N 2.842 118.485 115.700 -0.095 0.000 2.665 61 S HA 0.249 4.719 4.470 -0.000 0.000 0.240 61 S C 0.407 174.922 174.600 -0.142 0.000 1.081 61 S CA 0.090 58.236 58.200 -0.091 0.000 0.887 61 S CB 0.239 63.403 63.200 -0.059 0.000 0.805 61 S HN 0.819 nan 8.310 nan 0.000 0.486 62 E N 2.945 123.045 120.200 -0.167 0.000 2.255 62 E HA 0.278 4.628 4.350 -0.000 0.000 0.245 62 E C -3.016 173.432 176.600 -0.254 0.000 0.909 62 E CA -2.181 54.115 56.400 -0.173 0.000 0.747 62 E CB 0.972 30.609 29.700 -0.105 0.000 1.215 62 E HN 0.064 nan 8.360 nan 0.000 0.424 63 P HA 0.065 nan 4.420 nan 0.000 0.265 63 P C -0.252 176.909 177.300 -0.232 0.000 1.193 63 P CA 0.079 62.896 63.100 -0.473 0.000 0.765 63 P CB 0.575 31.886 31.700 -0.649 0.000 0.823 64 D N 1.489 121.796 120.400 -0.154 0.000 2.419 64 D HA 0.181 4.821 4.640 -0.000 0.000 0.236 64 D C 1.702 177.974 176.300 -0.047 0.000 1.165 64 D CA 0.530 54.483 54.000 -0.078 0.000 0.882 64 D CB 0.763 41.533 40.800 -0.050 0.000 1.201 64 D HN 0.283 nan 8.370 nan 0.000 0.443 65 K N 2.503 122.888 120.400 -0.025 0.000 2.015 65 K HA -0.260 4.060 4.320 -0.000 0.000 0.216 65 K C 1.642 178.251 176.600 0.015 0.000 1.052 65 K CA 2.495 58.779 56.287 -0.004 0.000 0.937 65 K CB -1.462 31.037 32.500 -0.001 0.000 0.719 65 K HN 0.872 nan 8.250 nan 0.000 0.446 66 D N 0.803 121.215 120.400 0.019 0.000 2.357 66 D HA -0.109 4.531 4.640 -0.000 0.000 0.216 66 D C -0.188 176.135 176.300 0.038 0.000 0.973 66 D CA 0.914 54.933 54.000 0.032 0.000 0.912 66 D CB -0.235 40.583 40.800 0.029 0.000 0.900 66 D HN 0.546 nan 8.370 nan 0.000 0.501 67 D N -0.250 120.178 120.400 0.045 0.000 2.344 67 D HA 0.308 4.948 4.640 -0.000 0.000 0.244 67 D C 0.235 176.570 176.300 0.059 0.000 1.134 67 D CA -0.267 53.782 54.000 0.082 0.000 0.930 67 D CB 1.069 41.965 40.800 0.161 0.000 1.175 67 D HN 0.148 nan 8.370 nan 0.000 0.437 68 L N 0.893 122.104 121.223 -0.020 0.000 2.334 68 L HA 0.475 4.815 4.340 -0.000 0.000 0.272 68 L C -0.533 176.046 176.870 -0.485 0.000 1.020 68 L CA -1.121 53.569 54.840 -0.249 0.000 0.812 68 L CB 1.302 43.173 42.059 -0.314 0.000 1.264 68 L HN 0.101 nan 8.230 nan 0.000 0.439 69 L N 2.173 122.951 121.223 -0.742 0.000 2.356 69 L HA 0.578 4.918 4.340 -0.000 0.000 0.277 69 L C -1.536 174.769 176.870 -0.942 0.000 0.996 69 L CA 0.129 54.471 54.840 -0.829 0.000 0.822 69 L CB 1.192 42.918 42.059 -0.555 0.000 1.256 69 L HN 0.265 nan 8.230 nan 0.000 0.413 70 F N 3.567 123.378 119.950 -0.232 0.000 2.577 70 F HA 0.436 4.963 4.527 -0.000 0.000 0.344 70 F C 0.134 175.864 175.800 -0.116 0.000 1.145 70 F CA -0.553 57.381 58.000 -0.109 0.000 0.996 70 F CB 1.619 40.583 39.000 -0.061 0.000 1.248 70 F HN 0.420 nan 8.300 nan 0.000 0.447 71 E N 3.281 123.515 120.200 0.056 0.000 2.134 71 E HA 0.190 4.539 4.350 -0.000 0.000 0.278 71 E C -1.181 175.493 176.600 0.122 0.000 0.959 71 E CA -0.425 55.997 56.400 0.038 0.000 0.783 71 E CB 1.058 30.741 29.700 -0.029 0.000 1.095 71 E HN 0.561 nan 8.360 nan 0.000 0.399 72 H N 4.109 123.197 119.070 0.030 0.000 2.689 72 H HA 0.084 4.640 4.556 -0.000 0.000 0.346 72 H C -0.794 174.550 175.328 0.026 0.000 1.037 72 H CA -0.378 55.690 56.048 0.034 0.000 1.234 72 H CB 0.945 30.733 29.762 0.043 0.000 1.572 72 H HN 0.637 nan 8.280 nan 0.000 0.524 73 D N 3.921 124.188 120.400 -0.221 0.000 2.751 73 D HA -0.187 4.453 4.640 -0.000 0.000 0.233 73 D C 1.223 177.500 176.300 -0.038 0.000 1.149 73 D CA 1.611 55.515 54.000 -0.159 0.000 0.682 73 D CB -1.283 39.462 40.800 -0.092 0.000 1.068 73 D HN 1.096 nan 8.370 nan 0.000 0.429 74 G N -1.032 107.753 108.800 -0.025 0.000 2.284 74 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.247 74 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.247 74 G C 0.508 175.418 174.900 0.017 0.000 1.012 74 G CA 0.581 45.679 45.100 -0.002 0.000 0.618 74 G HN 1.293 nan 8.290 nan 0.000 0.521 75 A N 1.085 123.928 122.820 0.039 0.000 2.396 75 A HA 0.593 4.913 4.320 -0.000 0.000 0.279 75 A C 0.569 178.171 177.584 0.031 0.000 1.165 75 A CA 0.204 52.272 52.037 0.052 0.000 0.824 75 A CB 0.182 19.232 19.000 0.083 0.000 1.100 75 A HN 0.478 nan 8.150 nan 0.000 0.516 76 K N 1.674 122.075 120.400 0.001 0.000 2.276 76 K HA 0.434 4.754 4.320 -0.000 0.000 0.283 76 K C -0.976 175.557 176.600 -0.111 0.000 1.044 76 K CA -0.362 55.854 56.287 -0.118 0.000 0.944 76 K CB 1.135 33.530 32.500 -0.175 0.000 1.012 76 K HN 0.480 nan 8.250 nan 0.000 0.472 77 L N 4.124 125.213 121.223 -0.223 0.000 2.415 77 L HA 0.428 4.768 4.340 -0.000 0.000 0.268 77 L C -1.743 175.029 176.870 -0.164 0.000 0.984 77 L CA -0.323 54.490 54.840 -0.044 0.000 0.853 77 L CB 0.483 42.595 42.059 0.088 0.000 1.215 77 L HN 0.451 nan 8.230 nan 0.000 0.419 78 F N 4.360 124.337 119.950 0.045 0.000 2.420 78 F HA 0.702 5.229 4.527 -0.000 0.000 0.342 78 F C 0.024 175.845 175.800 0.035 0.000 1.113 78 F CA -0.586 57.410 58.000 -0.006 0.000 1.059 78 F CB 2.011 40.993 39.000 -0.029 0.000 1.128 78 F HN 0.135 nan 8.300 nan 0.000 0.475 79 V N 4.662 124.688 119.914 0.187 0.000 2.483 79 V HA 0.365 4.485 4.120 -0.000 0.000 0.297 79 V C -2.319 173.827 176.094 0.086 0.000 1.027 79 V CA -2.224 60.170 62.300 0.157 0.000 0.855 79 V CB 1.829 33.797 31.823 0.241 0.000 0.995 79 V HN 0.476 nan 8.190 nan 0.000 0.424 80 P HA 0.148 nan 4.420 nan 0.000 0.266 80 P C 1.258 178.547 177.300 -0.018 0.000 1.215 80 P CA 0.142 63.252 63.100 0.017 0.000 0.763 80 P CB 0.864 32.566 31.700 0.004 0.000 0.806 81 L N 1.728 122.942 121.223 -0.015 0.000 2.054 81 L HA -0.290 4.050 4.340 -0.000 0.000 0.220 81 L C 2.104 178.956 176.870 -0.031 0.000 1.081 81 L CA 1.755 56.573 54.840 -0.036 0.000 0.780 81 L CB -0.822 41.264 42.059 0.044 0.000 0.893 81 L HN 0.396 nan 8.230 nan 0.000 0.438 82 Q N -0.856 118.955 119.800 0.018 0.000 2.561 82 Q HA -0.077 4.263 4.340 -0.000 0.000 0.217 82 Q C 1.622 177.684 176.000 0.102 0.000 0.980 82 Q CA 1.107 56.946 55.803 0.060 0.000 0.927 82 Q CB -0.199 28.586 28.738 0.078 0.000 0.980 82 Q HN 0.551 nan 8.270 nan 0.000 0.525 83 A N -1.653 121.174 122.820 0.011 0.000 2.192 83 A HA 0.092 4.411 4.320 -0.000 0.000 0.208 83 A C 1.652 179.176 177.584 -0.100 0.000 1.220 83 A CA -0.029 52.026 52.037 0.030 0.000 0.900 83 A CB 0.137 19.108 19.000 -0.049 0.000 0.937 83 A HN 0.158 nan 8.150 nan 0.000 0.487 84 M N 0.764 120.151 119.600 -0.355 0.000 2.065 84 M HA -0.078 4.402 4.480 -0.000 0.000 0.259 84 M C -0.633 175.223 176.300 -0.741 0.000 1.069 84 M CA 1.491 56.341 55.300 -0.750 0.000 1.110 84 M CB -2.181 29.444 32.600 -1.624 0.000 1.328 84 M HN 0.175 nan 8.290 nan 0.000 0.405 85 P HA -0.234 nan 4.420 nan 0.000 0.219 85 P C 1.556 178.672 177.300 -0.307 0.000 1.159 85 P CA 1.991 64.872 63.100 -0.365 0.000 0.944 85 P CB -0.547 30.820 31.700 -0.554 0.000 0.792 86 F N -0.557 119.214 119.950 -0.299 0.000 2.365 86 F HA 0.010 4.537 4.527 -0.000 0.000 0.300 86 F C 2.165 177.817 175.800 -0.247 0.000 1.090 86 F CA 0.872 58.674 58.000 -0.330 0.000 1.408 86 F CB -0.785 37.891 39.000 -0.539 0.000 1.060 86 F HN 0.000 nan 8.300 nan 0.000 0.534 87 I N -4.442 116.094 120.570 -0.057 0.000 4.050 87 I HA 0.317 4.487 4.170 -0.000 0.000 0.328 87 I C -0.322 175.758 176.117 -0.062 0.000 1.439 87 I CA -0.587 60.698 61.300 -0.024 0.000 1.099 87 I CB -0.128 37.890 38.000 0.030 0.000 1.469 87 I HN -0.300 nan 8.210 nan 0.000 0.572 88 D N 2.268 122.600 120.400 -0.112 0.000 2.449 88 D HA 0.286 4.926 4.640 -0.000 0.000 0.236 88 D C 1.659 177.940 176.300 -0.031 0.000 1.149 88 D CA 2.238 56.192 54.000 -0.077 0.000 0.878 88 D CB 1.177 42.044 40.800 0.112 0.000 1.198 88 D HN 0.513 nan 8.370 nan 0.000 0.446 89 G N 2.157 110.925 108.800 -0.053 0.000 2.270 89 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.268 89 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.268 89 G C 0.758 175.608 174.900 -0.083 0.000 0.982 89 G CA 0.941 46.000 45.100 -0.068 0.000 0.628 89 G HN 0.724 nan 8.290 nan 0.000 0.544 90 T N 0.968 115.480 114.554 -0.070 0.000 2.946 90 T HA 0.334 4.683 4.350 -0.000 0.000 0.312 90 T C 0.323 174.999 174.700 -0.040 0.000 1.066 90 T CA 0.952 63.026 62.100 -0.042 0.000 1.138 90 T CB 1.109 69.981 68.868 0.006 0.000 1.014 90 T HN 0.480 nan 8.240 nan 0.000 0.544 91 E N 2.267 122.475 120.200 0.013 0.000 2.166 91 E HA 0.438 4.788 4.350 -0.000 0.000 0.275 91 E C -1.134 175.485 176.600 0.033 0.000 0.941 91 E CA -0.721 55.688 56.400 0.016 0.000 0.784 91 E CB 1.001 30.731 29.700 0.050 0.000 1.115 91 E HN 0.299 nan 8.360 nan 0.000 0.399 92 V N 4.264 124.201 119.914 0.038 0.000 2.407 92 V HA 0.244 4.364 4.120 -0.000 0.000 0.278 92 V C -0.096 176.026 176.094 0.046 0.000 1.037 92 V CA -0.389 61.949 62.300 0.063 0.000 0.900 92 V CB 1.456 33.364 31.823 0.142 0.000 0.983 92 V HN 0.739 nan 8.190 nan 0.000 0.459 93 D N 2.885 123.277 120.400 -0.012 0.000 2.533 93 D HA 0.617 5.257 4.640 -0.000 0.000 0.247 93 D C -1.527 174.809 176.300 0.060 0.000 1.056 93 D CA -0.465 53.539 54.000 0.008 0.000 1.054 93 D CB 2.208 42.960 40.800 -0.080 0.000 1.400 93 D HN 0.286 nan 8.370 nan 0.000 0.533 94 F N 1.691 121.528 119.950 -0.189 0.000 2.588 94 F HA 0.461 4.988 4.527 -0.000 0.000 0.318 94 F C -1.800 173.796 175.800 -0.339 0.000 1.155 94 F CA -0.813 56.946 58.000 -0.401 0.000 0.967 94 F CB 1.433 40.064 39.000 -0.615 0.000 1.236 94 F HN 0.143 nan 8.300 nan 0.000 0.455 95 V N 7.379 126.644 119.914 -1.081 0.000 2.448 95 V HA 0.686 4.806 4.120 -0.000 0.000 0.295 95 V C -1.471 174.049 176.094 -0.956 0.000 1.025 95 V CA -0.461 61.409 62.300 -0.716 0.000 0.859 95 V CB 1.598 33.175 31.823 -0.411 0.000 0.988 95 V HN 0.962 nan 8.190 nan 0.000 0.431 96 R N 4.434 124.587 120.500 -0.579 0.000 2.439 96 R HA 0.742 5.082 4.340 -0.000 0.000 0.310 96 R C -1.297 174.883 176.300 -0.200 0.000 0.955 96 R CA -0.402 55.469 56.100 -0.381 0.000 0.853 96 R CB 1.780 32.004 30.300 -0.126 0.000 1.171 96 R HN 0.912 nan 8.270 nan 0.000 0.449 97 E N 2.657 122.752 120.200 -0.175 0.000 2.311 97 E HA 0.322 4.672 4.350 -0.000 0.000 0.281 97 E C 0.283 176.861 176.600 -0.038 0.000 0.905 97 E CA 0.476 56.819 56.400 -0.094 0.000 0.778 97 E CB 1.713 31.354 29.700 -0.099 0.000 1.240 97 E HN 0.827 nan 8.360 nan 0.000 0.410 98 G N 3.363 112.159 108.800 -0.007 0.000 2.684 98 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.358 98 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.358 98 G C 0.957 175.877 174.900 0.033 0.000 1.164 98 G CA 0.870 45.984 45.100 0.023 0.000 0.935 98 G HN 0.599 nan 8.290 nan 0.000 0.574 99 L N 1.541 122.818 121.223 0.089 0.000 2.477 99 L HA 0.244 4.583 4.340 -0.000 0.000 0.220 99 L C 1.275 178.193 176.870 0.080 0.000 1.106 99 L CA 0.856 55.771 54.840 0.125 0.000 0.851 99 L CB -0.401 41.761 42.059 0.173 0.000 0.994 99 L HN 0.620 nan 8.230 nan 0.000 0.462 100 N N 1.755 120.421 118.700 -0.055 0.000 2.423 100 N HA -0.046 4.694 4.740 -0.000 0.000 0.275 100 N C -0.818 174.432 175.510 -0.433 0.000 1.283 100 N CA 0.304 53.038 53.050 -0.526 0.000 0.932 100 N CB 0.388 38.352 38.487 -0.873 0.000 1.185 100 N HN 0.307 nan 8.380 nan 0.000 0.483 101 Q N 3.341 122.886 119.800 -0.424 0.000 2.327 101 Q HA 0.529 4.869 4.340 -0.000 0.000 0.270 101 Q C -1.068 174.622 176.000 -0.516 0.000 1.022 101 Q CA -0.610 54.922 55.803 -0.451 0.000 0.773 101 Q CB 1.940 30.595 28.738 -0.137 0.000 1.251 101 Q HN 0.682 nan 8.270 nan 0.000 0.457 102 I N 1.484 121.543 120.570 -0.853 0.000 2.841 102 I HA 0.415 4.584 4.170 -0.000 0.000 0.298 102 I C -1.586 174.158 176.117 -0.622 0.000 1.304 102 I CA -0.943 60.003 61.300 -0.590 0.000 1.019 102 I CB 1.870 39.626 38.000 -0.407 0.000 1.282 102 I HN 0.498 nan 8.210 nan 0.000 0.432 103 F N 6.387 126.228 119.950 -0.183 0.000 2.424 103 F HA 0.429 4.956 4.527 -0.000 0.000 0.356 103 F C 0.262 175.630 175.800 -0.720 0.000 1.110 103 F CA -0.288 57.562 58.000 -0.249 0.000 1.161 103 F CB 0.851 39.821 39.000 -0.051 0.000 1.115 103 F HN 0.138 nan 8.300 nan 0.000 0.507 104 K N 4.203 124.203 120.400 -0.668 0.000 2.208 104 K HA 0.561 4.881 4.320 -0.000 0.000 0.247 104 K C -1.274 174.657 176.600 -1.115 0.000 0.953 104 K CA -0.774 55.062 56.287 -0.753 0.000 0.837 104 K CB 2.256 34.532 32.500 -0.374 0.000 1.131 104 K HN 0.392 nan 8.250 nan 0.000 0.431 105 F N 0.606 120.450 119.950 -0.177 0.000 2.507 105 F HA 0.212 4.739 4.527 -0.000 0.000 0.328 105 F C 0.200 175.882 175.800 -0.196 0.000 1.136 105 F CA -1.005 56.767 58.000 -0.381 0.000 0.930 105 F CB 1.261 39.593 39.000 -1.112 0.000 1.166 105 F HN 0.500 nan 8.300 nan 0.000 0.436 106 H N 2.978 122.011 119.070 -0.062 0.000 2.673 106 H HA 0.304 4.860 4.556 -0.000 0.000 0.293 106 H C -0.808 174.533 175.328 0.021 0.000 1.065 106 H CA -0.671 55.368 56.048 -0.014 0.000 1.236 106 H CB 0.439 30.183 29.762 -0.031 0.000 1.389 106 H HN 0.509 nan 8.280 nan 0.000 0.481 107 N N 6.033 124.630 118.700 -0.171 0.000 2.422 107 N HA 0.094 4.834 4.740 -0.000 0.000 0.264 107 N C -1.715 173.541 175.510 -0.424 0.000 1.063 107 N CA -2.104 50.845 53.050 -0.169 0.000 0.959 107 N CB 1.619 40.157 38.487 0.086 0.000 1.087 107 N HN 0.461 nan 8.380 nan 0.000 0.483 108 P HA -0.080 nan 4.420 nan 0.000 0.225 108 P C 0.401 177.630 177.300 -0.118 0.000 1.148 108 P CA 1.174 64.097 63.100 -0.296 0.000 0.779 108 P CB 0.545 32.171 31.700 -0.124 0.000 0.780 109 K N -0.995 119.357 120.400 -0.080 0.000 2.361 109 K HA 0.258 4.578 4.320 -0.000 0.000 0.194 109 K C 1.974 178.567 176.600 -0.012 0.000 1.032 109 K CA 0.392 56.662 56.287 -0.028 0.000 1.048 109 K CB 0.171 32.661 32.500 -0.017 0.000 0.842 109 K HN -0.013 nan 8.250 nan 0.000 0.526 110 A N 1.387 124.195 122.820 -0.020 0.000 1.984 110 A HA 0.060 4.380 4.320 -0.000 0.000 0.214 110 A C 0.949 178.553 177.584 0.034 0.000 1.173 110 A CA 1.286 53.334 52.037 0.018 0.000 0.673 110 A CB -0.393 18.634 19.000 0.044 0.000 0.830 110 A HN 0.338 nan 8.150 nan 0.000 0.453 111 Q N -0.333 119.492 119.800 0.041 0.000 1.152 111 Q HA -0.276 4.064 4.340 -0.000 0.000 0.161 111 Q C 0.595 176.629 176.000 0.056 0.000 1.176 111 Q CA 2.280 58.114 55.803 0.052 0.000 0.203 111 Q CB -2.236 26.525 28.738 0.039 0.000 5.323 111 Q HN 2.272 nan 8.270 nan 0.000 0.312 112 N N -2.830 115.901 118.700 0.052 0.000 2.681 112 N HA -0.130 4.610 4.740 -0.000 0.000 0.250 112 N C 0.236 175.787 175.510 0.068 0.000 1.133 112 N CA 2.035 55.117 53.050 0.054 0.000 0.732 112 N CB -1.951 36.565 38.487 0.049 0.000 1.107 112 N HN 2.500 nan 8.380 nan 0.000 0.559 113 E N 0.754 121.001 120.200 0.078 0.000 2.604 113 E HA 0.172 4.522 4.350 -0.000 0.000 0.267 113 E C 1.041 177.687 176.600 0.076 0.000 0.970 113 E CA 0.436 56.891 56.400 0.092 0.000 0.956 113 E CB 0.071 29.830 29.700 0.098 0.000 0.939 113 E HN 0.727 nan 8.360 nan 0.000 0.465 114 C N 2.848 122.197 119.300 0.083 0.000 2.563 114 C HA 0.438 4.897 4.460 -0.000 0.000 0.411 114 C C 1.968 176.988 174.990 0.050 0.000 1.386 114 C CA 0.402 59.461 59.018 0.068 0.000 1.703 114 C CB -0.602 27.182 27.740 0.074 0.000 2.596 114 C HN 0.905 nan 8.230 nan 0.000 0.605 115 G N 3.456 112.282 108.800 0.043 0.000 2.595 115 G HA2 0.063 4.023 3.960 -0.000 0.000 0.213 115 G HA3 0.063 4.023 3.960 -0.000 0.000 0.213 115 G C 0.538 175.458 174.900 0.034 0.000 1.141 115 G CA 0.384 45.505 45.100 0.034 0.000 0.806 115 G HN 0.894 nan 8.290 nan 0.000 0.530 116 C N 2.930 122.253 119.300 0.038 0.000 2.551 116 C HA 0.457 4.916 4.460 -0.000 0.000 0.369 116 C C 1.680 176.693 174.990 0.040 0.000 1.154 116 C CA -0.762 58.277 59.018 0.035 0.000 1.456 116 C CB -0.925 26.837 27.740 0.037 0.000 2.037 116 C HN 0.334 nan 8.230 nan 0.000 0.547 117 G N 2.322 111.144 108.800 0.036 0.000 3.455 117 G HA2 0.139 4.098 3.960 -0.000 0.000 0.250 117 G HA3 0.139 4.098 3.960 -0.000 0.000 0.250 117 G C 0.647 175.577 174.900 0.051 0.000 1.071 117 G CA -0.088 45.038 45.100 0.044 0.000 1.812 117 G HN 0.855 nan 8.290 nan 0.000 0.643 118 E N -0.070 120.161 120.200 0.052 0.000 2.499 118 E HA 0.161 4.511 4.350 -0.000 0.000 0.199 118 E C 0.053 176.691 176.600 0.064 0.000 1.016 118 E CA -0.057 56.372 56.400 0.049 0.000 0.933 118 E CB 0.597 30.320 29.700 0.038 0.000 1.050 118 E HN 0.270 nan 8.360 nan 0.000 0.462 119 S N 0.182 115.933 115.700 0.085 0.000 2.548 119 S HA 0.534 5.003 4.470 -0.000 0.000 0.286 119 S C -1.417 173.295 174.600 0.187 0.000 1.098 119 S CA -0.621 57.646 58.200 0.112 0.000 0.930 119 S CB 1.390 64.639 63.200 0.081 0.000 1.070 119 S HN 0.179 nan 8.310 nan 0.000 0.480 120 F N 1.887 121.835 119.950 -0.003 0.000 2.612 120 F HA 0.581 5.108 4.527 -0.000 0.000 0.332 120 F C 0.311 176.103 175.800 -0.012 0.000 1.167 120 F CA -0.336 57.654 58.000 -0.017 0.000 0.970 120 F CB 0.827 39.816 39.000 -0.019 0.000 1.234 120 F HN 0.679 nan 8.300 nan 0.000 0.453 121 G N 4.128 112.704 108.800 -0.372 0.000 2.444 121 G HA2 0.542 4.502 3.960 -0.000 0.000 0.268 121 G HA3 0.542 4.502 3.960 -0.000 0.000 0.268 121 G C -0.871 173.795 174.900 -0.390 0.000 1.203 121 G CA 0.031 44.971 45.100 -0.267 0.000 0.835 121 G HN 1.085 nan 8.290 nan 0.000 0.543 122 V N 0.000 119.841 119.914 -0.121 0.000 2.409 122 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 122 V CA 0.000 62.273 62.300 -0.046 0.000 1.235 122 V CB 0.000 31.869 31.823 0.077 0.000 1.184 122 V HN 0.000 nan 8.190 nan 0.000 0.556