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 3bi9_1_X DATA FIRST_RESID 1 DATA SEQUENCE MSEDTIIGFL GQPVTLPcHY LSWSQSRNSM cWGKGScPNS KcNAELLRTD DATA SEQUENCE GTRIISRKST KYTLLGKVQF GEVSLTISNT NRGDSGVYcc RIEVPGWFND DATA SEQUENCE VKKNVRLELR RALV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.312 55.300 0.019 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 S N 0.206 115.918 115.700 0.022 0.000 2.593 2 S HA 0.318 4.805 4.470 0.028 0.000 0.297 2 S C 0.479 175.095 174.600 0.026 0.000 1.112 2 S CA -0.521 57.693 58.200 0.023 0.000 1.043 2 S CB 1.542 64.756 63.200 0.023 0.000 1.054 2 S HN 0.704 nan 8.310 nan 0.000 0.516 3 E N 1.538 121.757 120.200 0.030 0.000 2.024 3 E HA 0.152 4.520 4.350 0.028 0.000 0.190 3 E C -0.513 176.109 176.600 0.037 0.000 0.974 3 E CA 0.424 56.844 56.400 0.035 0.000 0.810 3 E CB 0.071 29.797 29.700 0.043 0.000 0.775 3 E HN 0.528 nan 8.360 nan 0.000 0.453 4 D N -1.466 118.959 120.400 0.041 0.000 3.814 4 D HA 0.075 4.732 4.640 0.028 0.000 0.216 4 D C -1.837 174.491 176.300 0.048 0.000 1.030 4 D CA 0.128 54.153 54.000 0.040 0.000 1.229 4 D CB 0.396 41.220 40.800 0.040 0.000 4.536 4 D HN 0.147 nan 8.370 nan 0.000 0.566 5 T N 2.881 117.458 114.554 0.038 0.000 2.912 5 T HA 0.654 5.021 4.350 0.028 0.000 0.299 5 T C -0.731 173.982 174.700 0.022 0.000 1.052 5 T CA -0.665 61.458 62.100 0.039 0.000 0.996 5 T CB 1.032 69.922 68.868 0.037 0.000 1.070 5 T HN 0.305 nan 8.240 nan 0.000 0.465 6 I N 3.749 124.327 120.570 0.015 0.000 2.406 6 I HA 0.438 4.625 4.170 0.028 0.000 0.290 6 I C -0.364 175.743 176.117 -0.016 0.000 0.999 6 I CA -1.002 60.290 61.300 -0.014 0.000 1.124 6 I CB 1.394 39.370 38.000 -0.041 0.000 1.289 6 I HN 0.498 nan 8.210 nan 0.000 0.441 7 I N 4.872 125.424 120.570 -0.031 0.000 2.385 7 I HA 0.705 4.892 4.170 0.028 0.000 0.294 7 I C 0.695 176.764 176.117 -0.080 0.000 0.988 7 I CA -0.087 61.196 61.300 -0.029 0.000 1.265 7 I CB 1.233 39.218 38.000 -0.025 0.000 1.388 7 I HN 0.681 nan 8.210 nan 0.000 0.480 8 G N 4.671 113.442 108.800 -0.048 0.000 2.682 8 G HA2 0.656 4.633 3.960 0.028 0.000 0.290 8 G HA3 0.656 4.633 3.960 0.028 0.000 0.290 8 G C -1.386 173.571 174.900 0.096 0.000 1.425 8 G CA -0.352 44.693 45.100 -0.092 0.000 0.807 8 G HN 0.159 nan 8.290 nan 0.000 0.482 9 F N -0.641 119.297 119.950 -0.020 0.000 2.403 9 F HA 0.652 5.180 4.527 0.002 0.000 0.326 9 F C 0.757 176.546 175.800 -0.019 0.000 1.099 9 F CA -1.487 56.503 58.000 -0.017 0.000 1.036 9 F CB 1.063 40.053 39.000 -0.017 0.000 1.336 9 F HN 0.069 nan 8.300 nan 0.000 0.497 10 L N 0.155 121.481 121.223 0.172 0.000 2.325 10 L HA 0.461 4.818 4.340 0.028 0.000 0.279 10 L C 0.851 177.750 176.870 0.048 0.000 1.054 10 L CA -0.410 54.472 54.840 0.070 0.000 0.804 10 L CB 1.057 43.128 42.059 0.020 0.000 1.200 10 L HN 0.848 nan 8.230 nan 0.000 0.436 11 G N 1.417 110.233 108.800 0.027 0.000 2.179 11 G HA2 -0.203 3.774 3.960 0.028 0.000 0.257 11 G HA3 -0.203 3.774 3.960 0.028 0.000 0.257 11 G C 0.000 174.915 174.900 0.025 0.000 1.010 11 G CA -0.102 45.005 45.100 0.011 0.000 0.736 11 G HN 0.509 nan 8.290 nan 0.000 0.513 12 Q N -1.008 118.818 119.800 0.042 0.000 2.456 12 Q HA 0.487 4.844 4.340 0.028 0.000 0.283 12 Q C -2.612 173.387 176.000 -0.002 0.000 1.084 12 Q CA -1.695 54.135 55.803 0.045 0.000 0.801 12 Q CB 2.499 31.315 28.738 0.130 0.000 1.434 12 Q HN 0.138 nan 8.270 nan 0.000 0.419 13 P HA 0.297 nan 4.420 nan 0.000 0.274 13 P C -0.860 176.391 177.300 -0.081 0.000 1.260 13 P CA -0.283 62.777 63.100 -0.066 0.000 0.793 13 P CB 0.635 32.296 31.700 -0.065 0.000 1.048 14 V N -0.709 119.137 119.914 -0.113 0.000 3.098 14 V HA 0.369 4.506 4.120 0.028 0.000 0.294 14 V C -0.850 175.146 176.094 -0.163 0.000 1.351 14 V CA -0.462 61.758 62.300 -0.133 0.000 0.999 14 V CB 2.521 34.257 31.823 -0.145 0.000 1.104 14 V HN 0.438 nan 8.190 nan 0.000 0.438 15 T N 4.748 119.213 114.554 -0.150 0.000 2.881 15 T HA 0.590 4.958 4.350 0.028 0.000 0.291 15 T C -0.626 173.985 174.700 -0.149 0.000 0.990 15 T CA -0.395 61.612 62.100 -0.155 0.000 0.976 15 T CB 0.979 69.795 68.868 -0.085 0.000 0.970 15 T HN 0.427 nan 8.240 nan 0.000 0.438 16 L N 5.131 126.208 121.223 -0.242 0.000 2.290 16 L HA 0.382 4.739 4.340 0.028 0.000 0.284 16 L C -2.281 174.642 176.870 0.088 0.000 1.078 16 L CA -2.208 52.545 54.840 -0.145 0.000 0.815 16 L CB 0.499 42.310 42.059 -0.414 0.000 1.162 16 L HN 0.277 nan 8.230 nan 0.000 0.435 17 P HA 0.138 nan 4.420 nan 0.000 0.275 17 P C -0.772 176.588 177.300 0.100 0.000 1.227 17 P CA -0.364 62.804 63.100 0.113 0.000 0.781 17 P CB 0.830 32.561 31.700 0.051 0.000 0.906 18 c N 4.782 123.371 118.600 -0.018 0.000 3.101 18 c HA 0.296 4.883 4.570 0.028 0.000 0.401 18 c C -0.960 173.083 174.090 -0.078 0.000 1.075 18 c CA -0.280 55.973 56.329 -0.127 0.000 1.281 18 c CB -0.938 41.553 42.510 -0.033 0.000 1.667 18 c HN 0.744 nan 8.230 nan 0.000 0.517 19 H N 2.378 121.509 119.070 0.101 0.000 2.995 19 H HA 0.676 5.249 4.556 0.028 0.000 0.305 19 H C -1.258 174.219 175.328 0.248 0.000 1.510 19 H CA -0.874 55.248 56.048 0.124 0.000 1.376 19 H CB 1.379 31.195 29.762 0.091 0.000 1.918 19 H HN 0.646 nan 8.280 nan 0.000 0.709 20 Y N 1.136 121.589 120.300 0.255 0.000 2.187 20 Y HA 0.074 4.641 4.550 0.028 0.000 0.309 20 Y C -0.239 175.808 175.900 0.245 0.000 1.157 20 Y CA -0.434 57.805 58.100 0.232 0.000 1.676 20 Y CB -0.475 38.163 38.460 0.296 0.000 1.245 20 Y HN 0.549 nan 8.280 nan 0.000 0.415 21 L N 0.498 121.735 121.223 0.022 0.000 2.675 21 L HA 0.203 4.560 4.340 0.028 0.000 0.238 21 L C 1.455 178.290 176.870 -0.059 0.000 1.155 21 L CA 1.234 56.085 54.840 0.018 0.000 0.881 21 L CB -0.090 41.960 42.059 -0.014 0.000 1.008 21 L HN 0.482 nan 8.230 nan 0.000 0.443 22 S N -0.695 114.797 115.700 -0.346 0.000 2.577 22 S HA 0.036 4.523 4.470 0.028 0.000 0.219 22 S C 0.492 175.028 174.600 -0.107 0.000 0.962 22 S CA -0.769 57.169 58.200 -0.437 0.000 0.921 22 S CB -0.052 62.568 63.200 -0.967 0.000 0.789 22 S HN 0.536 nan 8.310 nan 0.000 0.497 23 W N 3.386 124.694 121.300 0.013 0.000 2.170 23 W HA 0.372 5.049 4.660 0.029 0.000 0.342 23 W C -0.429 176.184 176.519 0.156 0.000 1.294 23 W CA 0.488 58.007 57.345 0.290 0.000 1.246 23 W CB 0.614 30.251 29.460 0.294 0.000 1.156 23 W HN 0.307 nan 8.180 nan 0.000 0.572 24 S N 3.822 119.410 115.700 -0.186 0.000 2.668 24 S HA 0.181 4.668 4.470 0.028 0.000 0.277 24 S C 0.319 174.761 174.600 -0.264 0.000 1.170 24 S CA -0.788 57.363 58.200 -0.082 0.000 0.994 24 S CB 1.745 64.906 63.200 -0.065 0.000 1.051 24 S HN 0.610 nan 8.310 nan 0.000 0.484 25 Q N 2.558 122.371 119.800 0.022 0.000 2.135 25 Q HA -0.125 4.232 4.340 0.028 0.000 0.204 25 Q C 1.837 177.799 176.000 -0.063 0.000 0.981 25 Q CA 1.813 57.643 55.803 0.045 0.000 0.856 25 Q CB -0.648 28.153 28.738 0.104 0.000 0.902 25 Q HN 0.979 nan 8.270 nan 0.000 0.425 26 S N -0.085 115.581 115.700 -0.057 0.000 2.555 26 S HA 0.031 4.519 4.470 0.028 0.000 0.230 26 S C 1.530 176.066 174.600 -0.107 0.000 0.978 26 S CA 0.414 58.576 58.200 -0.063 0.000 0.934 26 S CB 0.148 63.328 63.200 -0.033 0.000 0.766 26 S HN 0.308 nan 8.310 nan 0.000 0.533 27 R N -0.493 119.898 120.500 -0.180 0.000 2.637 27 R HA 0.288 4.645 4.340 0.028 0.000 0.262 27 R C -0.734 175.364 176.300 -0.336 0.000 0.959 27 R CA -0.077 55.898 56.100 -0.209 0.000 1.061 27 R CB 0.230 30.437 30.300 -0.155 0.000 1.610 27 R HN 0.357 nan 8.270 nan 0.000 0.548 28 N N 0.731 119.096 118.700 -0.559 0.000 2.430 28 N HA 0.332 5.089 4.740 0.028 0.000 0.298 28 N C -0.849 174.203 175.510 -0.764 0.000 1.130 28 N CA -0.283 52.239 53.050 -0.880 0.000 0.894 28 N CB 1.837 39.325 38.487 -1.666 0.000 1.209 28 N HN -0.005 nan 8.380 nan 0.000 0.503 29 S N 0.682 116.045 115.700 -0.563 0.000 2.685 29 S HA 0.756 5.243 4.470 0.028 0.000 0.282 29 S C -1.206 173.373 174.600 -0.035 0.000 1.159 29 S CA -0.828 57.274 58.200 -0.163 0.000 0.833 29 S CB 1.987 65.113 63.200 -0.123 0.000 1.151 29 S HN 0.499 nan 8.310 nan 0.000 0.485 30 M N 1.117 120.781 119.600 0.107 0.000 2.562 30 M HA 0.572 5.069 4.480 0.028 0.000 0.281 30 M C -2.169 174.136 176.300 0.010 0.000 1.195 30 M CA -0.424 54.914 55.300 0.063 0.000 0.888 30 M CB 1.161 33.900 32.600 0.231 0.000 1.731 30 M HN 1.539 nan 8.290 nan 0.000 0.493 31 c N -0.017 118.537 118.600 -0.077 0.000 2.985 31 c HA 0.892 5.480 4.570 0.028 0.000 0.314 31 c C -1.925 172.112 174.090 -0.088 0.000 1.215 31 c CA -0.725 55.584 56.329 -0.033 0.000 1.414 31 c CB 1.038 43.535 42.510 -0.022 0.000 1.842 31 c HN 0.947 nan 8.230 nan 0.000 0.477 32 W N 1.130 122.425 121.300 -0.009 0.000 2.666 32 W HA 0.682 5.359 4.660 0.029 0.000 0.334 32 W C 0.405 176.911 176.519 -0.022 0.000 1.051 32 W CA 0.369 57.716 57.345 0.003 0.000 1.224 32 W CB 2.712 32.179 29.460 0.012 0.000 1.405 32 W HN 1.253 nan 8.180 nan 0.000 0.513 33 G N 1.759 110.748 108.800 0.316 0.000 2.692 33 G HA2 0.485 4.462 3.960 0.028 0.000 0.291 33 G HA3 0.485 4.462 3.960 0.028 0.000 0.291 33 G C -2.068 172.891 174.900 0.099 0.000 1.423 33 G CA -1.114 44.063 45.100 0.129 0.000 0.843 33 G HN 0.233 nan 8.290 nan 0.000 0.486 34 K N -0.100 120.258 120.400 -0.070 0.000 2.205 34 K HA 0.622 4.959 4.320 0.028 0.000 0.279 34 K C 0.539 177.034 176.600 -0.175 0.000 1.027 34 K CA 1.198 57.314 56.287 -0.285 0.000 0.932 34 K CB 0.912 33.230 32.500 -0.303 0.000 1.032 34 K HN 1.843 nan 8.250 nan 0.000 0.466 35 G N 1.546 110.226 108.800 -0.199 0.000 2.663 35 G HA2 -0.178 3.799 3.960 0.028 0.000 0.686 35 G HA3 -0.178 3.799 3.960 0.028 0.000 0.686 35 G C -0.784 174.103 174.900 -0.020 0.000 1.288 35 G CA -0.574 44.472 45.100 -0.090 0.000 0.836 35 G HN 0.628 nan 8.290 nan 0.000 0.584 36 S N -1.036 114.661 115.700 -0.005 0.000 2.569 36 S HA 0.293 4.780 4.470 0.028 0.000 0.274 36 S C 1.079 175.684 174.600 0.008 0.000 1.353 36 S CA 0.302 58.511 58.200 0.014 0.000 1.023 36 S CB 0.585 63.792 63.200 0.012 0.000 0.876 36 S HN 1.038 nan 8.310 nan 0.000 0.540 37 c N 4.044 122.649 118.600 0.008 0.000 2.648 37 c HA 0.263 4.850 4.570 0.028 0.000 0.415 37 c C -1.165 172.920 174.090 -0.008 0.000 1.366 37 c CA -0.981 55.343 56.329 -0.007 0.000 1.756 37 c CB -0.875 41.623 42.510 -0.021 0.000 2.549 37 c HN 0.670 nan 8.230 nan 0.000 0.597 38 P HA 0.176 nan 4.420 nan 0.000 0.293 38 P C 0.510 177.806 177.300 -0.007 0.000 1.298 38 P CA -0.196 62.898 63.100 -0.009 0.000 0.757 38 P CB 0.539 32.230 31.700 -0.016 0.000 1.262 39 N N -1.724 116.977 118.700 0.002 0.000 2.415 39 N HA 0.000 4.757 4.740 0.028 0.000 0.176 39 N C -0.571 174.931 175.510 -0.014 0.000 1.042 39 N CA 0.211 53.268 53.050 0.013 0.000 0.902 39 N CB 0.159 38.669 38.487 0.038 0.000 0.986 39 N HN 0.349 nan 8.380 nan 0.000 0.447 40 S N -0.148 115.534 115.700 -0.029 0.000 2.575 40 S HA 0.441 4.928 4.470 0.028 0.000 0.278 40 S C -0.735 173.825 174.600 -0.067 0.000 1.139 40 S CA -0.982 57.179 58.200 -0.065 0.000 0.954 40 S CB 2.082 65.251 63.200 -0.051 0.000 1.054 40 S HN 0.407 nan 8.310 nan 0.000 0.483 41 K N 0.052 120.395 120.400 -0.094 0.000 1.800 41 K HA -0.231 4.106 4.320 0.028 0.000 0.567 41 K C -0.814 175.751 176.600 -0.060 0.000 1.766 41 K CA 0.289 56.526 56.287 -0.083 0.000 0.996 41 K CB -2.038 30.419 32.500 -0.073 0.000 1.627 41 K HN 0.704 nan 8.250 nan 0.000 0.691 42 c N 1.196 119.768 118.600 -0.047 0.000 2.370 42 c HA 0.461 5.048 4.570 0.028 0.000 0.354 42 c C 0.059 174.136 174.090 -0.021 0.000 1.218 42 c CA -0.724 55.589 56.329 -0.027 0.000 2.154 42 c CB 0.602 43.106 42.510 -0.010 0.000 2.391 42 c HN 0.541 nan 8.230 nan 0.000 0.540 43 N N 0.748 119.438 118.700 -0.017 0.000 2.417 43 N HA 0.519 5.276 4.740 0.028 0.000 0.300 43 N C 0.148 175.640 175.510 -0.029 0.000 1.102 43 N CA 0.282 53.318 53.050 -0.023 0.000 0.886 43 N CB 1.331 39.803 38.487 -0.024 0.000 1.203 43 N HN 0.972 nan 8.380 nan 0.000 0.496 44 A N 0.482 123.281 122.820 -0.036 0.000 2.640 44 A HA -0.253 4.084 4.320 0.028 0.000 0.300 44 A C 0.477 178.024 177.584 -0.060 0.000 1.499 44 A CA 0.986 52.992 52.037 -0.051 0.000 0.759 44 A CB -2.027 16.931 19.000 -0.069 0.000 1.048 44 A HN 0.741 nan 8.150 nan 0.000 0.450 45 E N -0.773 119.401 120.200 -0.042 0.000 2.529 45 E HA 0.248 4.615 4.350 0.028 0.000 0.259 45 E C 0.835 177.376 176.600 -0.098 0.000 0.966 45 E CA 0.255 56.634 56.400 -0.035 0.000 0.937 45 E CB 0.139 29.828 29.700 -0.017 0.000 0.923 45 E HN 0.621 nan 8.360 nan 0.000 0.468 46 L N 4.561 125.701 121.223 -0.139 0.000 2.749 46 L HA 0.302 4.659 4.340 0.028 0.000 0.242 46 L C -0.065 176.700 176.870 -0.175 0.000 1.103 46 L CA -0.228 54.378 54.840 -0.391 0.000 0.906 46 L CB 0.482 41.993 42.059 -0.914 0.000 1.228 46 L HN 0.490 nan 8.230 nan 0.000 0.517 47 L N 0.234 121.468 121.223 0.020 0.000 2.556 47 L HA 0.539 4.896 4.340 0.028 0.000 0.257 47 L C -1.564 175.384 176.870 0.130 0.000 0.955 47 L CA -0.175 54.733 54.840 0.113 0.000 0.850 47 L CB 2.434 44.612 42.059 0.198 0.000 1.398 47 L HN 0.038 nan 8.230 nan 0.000 0.412 48 R N 1.367 121.928 120.500 0.102 0.000 2.564 48 R HA 0.613 4.970 4.340 0.028 0.000 0.284 48 R C -0.629 175.721 176.300 0.083 0.000 1.031 48 R CA -0.323 55.825 56.100 0.080 0.000 0.904 48 R CB 2.475 32.802 30.300 0.045 0.000 1.199 48 R HN 0.877 nan 8.270 nan 0.000 0.443 49 T N -2.297 112.316 114.554 0.098 0.000 2.919 49 T HA 0.388 4.755 4.350 0.028 0.000 0.282 49 T C 0.343 175.110 174.700 0.111 0.000 1.020 49 T CA -0.474 61.695 62.100 0.115 0.000 0.994 49 T CB 1.648 70.616 68.868 0.166 0.000 1.180 49 T HN 0.582 nan 8.240 nan 0.000 0.566 50 D N -2.281 118.195 120.400 0.127 0.000 2.636 50 D HA 0.285 4.942 4.640 0.028 0.000 0.270 50 D C 1.253 177.622 176.300 0.115 0.000 1.430 50 D CA 0.281 54.332 54.000 0.085 0.000 0.796 50 D CB -0.172 40.656 40.800 0.047 0.000 1.117 50 D HN 1.180 nan 8.370 nan 0.000 0.480 51 G N 0.573 109.543 108.800 0.283 0.000 2.284 51 G HA2 -0.323 3.654 3.960 0.028 0.000 0.216 51 G HA3 -0.323 3.654 3.960 0.028 0.000 0.216 51 G C 1.071 176.220 174.900 0.414 0.000 1.009 51 G CA 0.839 46.156 45.100 0.362 0.000 0.625 51 G HN 0.755 nan 8.290 nan 0.000 0.501 52 T N -2.451 112.221 114.554 0.196 0.000 2.993 52 T HA 0.551 4.918 4.350 0.028 0.000 0.260 52 T C 0.516 175.224 174.700 0.013 0.000 0.939 52 T CA 1.166 63.308 62.100 0.071 0.000 0.886 52 T CB 0.553 69.439 68.868 0.030 0.000 1.209 52 T HN 1.533 nan 8.240 nan 0.000 0.518 53 R N -0.185 120.342 120.500 0.045 0.000 2.752 53 R HA 0.638 4.996 4.340 0.028 0.000 0.277 53 R C -1.946 174.379 176.300 0.042 0.000 1.024 53 R CA -1.112 55.000 56.100 0.020 0.000 0.866 53 R CB -0.149 30.156 30.300 0.008 0.000 1.278 53 R HN -0.035 nan 8.270 nan 0.000 0.473 54 I N 2.387 122.977 120.570 0.034 0.000 2.618 54 I HA 0.079 4.266 4.170 0.028 0.000 0.284 54 I C 1.346 177.488 176.117 0.041 0.000 1.146 54 I CA 0.040 61.369 61.300 0.048 0.000 1.425 54 I CB 0.647 38.675 38.000 0.047 0.000 1.383 54 I HN 0.706 nan 8.210 nan 0.000 0.562 55 I N 1.475 122.072 120.570 0.044 0.000 4.312 55 I HA 0.334 4.521 4.170 0.028 0.000 0.324 55 I C 0.576 176.712 176.117 0.031 0.000 1.298 55 I CA 0.044 61.364 61.300 0.033 0.000 1.231 55 I CB 0.239 38.256 38.000 0.028 0.000 1.152 55 I HN 0.570 nan 8.210 nan 0.000 0.421 56 S N 0.795 116.519 115.700 0.039 0.000 2.638 56 S HA 0.774 5.261 4.470 0.028 0.000 0.274 56 S C -0.674 173.955 174.600 0.049 0.000 1.157 56 S CA -0.710 57.512 58.200 0.036 0.000 0.826 56 S CB 2.987 66.203 63.200 0.026 0.000 1.139 56 S HN 0.416 nan 8.310 nan 0.000 0.474 57 R N -0.252 120.278 120.500 0.050 0.000 2.687 57 R HA 0.394 4.752 4.340 0.028 0.000 0.265 57 R C -0.139 176.202 176.300 0.069 0.000 1.048 57 R CA -0.582 55.560 56.100 0.070 0.000 0.884 57 R CB 1.286 31.645 30.300 0.097 0.000 1.258 57 R HN 0.782 nan 8.270 nan 0.000 0.469 58 K N 0.501 120.947 120.400 0.077 0.000 2.167 58 K HA 0.119 4.456 4.320 0.028 0.000 0.203 58 K C -0.356 176.338 176.600 0.156 0.000 1.052 58 K CA 1.592 57.929 56.287 0.084 0.000 0.956 58 K CB 0.192 32.700 32.500 0.013 0.000 0.735 58 K HN 0.556 nan 8.250 nan 0.000 0.451 59 S N -2.924 112.914 115.700 0.230 0.000 2.688 59 S HA 0.000 4.487 4.470 0.028 0.000 0.266 59 S C 0.042 174.713 174.600 0.118 0.000 1.061 59 S CA -0.377 57.912 58.200 0.149 0.000 0.844 59 S CB 0.287 63.564 63.200 0.127 0.000 1.103 59 S HN 0.162 nan 8.310 nan 0.000 0.471 60 T N -1.506 113.068 114.554 0.033 0.000 3.584 60 T HA 0.215 4.582 4.350 0.028 0.000 0.252 60 T C 0.837 175.480 174.700 -0.094 0.000 1.103 60 T CA 0.628 62.722 62.100 -0.010 0.000 0.977 60 T CB -0.538 68.322 68.868 -0.015 0.000 1.044 60 T HN 0.690 nan 8.240 nan 0.000 0.589 61 K N -0.048 120.231 120.400 -0.201 0.000 2.308 61 K HA 0.119 4.456 4.320 0.028 0.000 0.197 61 K C -0.659 175.545 176.600 -0.659 0.000 1.049 61 K CA 0.059 56.056 56.287 -0.483 0.000 0.991 61 K CB 0.372 32.441 32.500 -0.718 0.000 0.836 61 K HN 0.469 nan 8.250 nan 0.000 0.500 62 Y N -0.070 120.206 120.300 -0.040 0.000 2.360 62 Y HA 0.416 4.983 4.550 0.028 0.000 0.337 62 Y C 0.130 175.997 175.900 -0.055 0.000 1.039 62 Y CA -0.589 57.469 58.100 -0.069 0.000 1.109 62 Y CB 2.186 40.614 38.460 -0.053 0.000 1.201 62 Y HN -0.223 nan 8.280 nan 0.000 0.458 63 T N 2.670 117.248 114.554 0.039 0.000 2.840 63 T HA 0.533 4.900 4.350 0.028 0.000 0.317 63 T C -2.200 172.503 174.700 0.005 0.000 1.401 63 T CA -0.587 61.527 62.100 0.023 0.000 1.028 63 T CB 0.820 69.683 68.868 -0.008 0.000 1.317 63 T HN 0.336 nan 8.240 nan 0.000 0.495 64 L N 4.337 125.575 121.223 0.025 0.000 2.298 64 L HA 0.541 4.898 4.340 0.028 0.000 0.284 64 L C 0.917 177.792 176.870 0.009 0.000 1.013 64 L CA -0.090 54.768 54.840 0.030 0.000 0.824 64 L CB 1.158 43.248 42.059 0.052 0.000 1.221 64 L HN 0.715 nan 8.230 nan 0.000 0.418 65 L N 2.220 123.445 121.223 0.003 0.000 2.307 65 L HA 0.213 4.570 4.340 0.028 0.000 0.211 65 L C 1.512 178.384 176.870 0.005 0.000 1.099 65 L CA 0.358 55.197 54.840 -0.001 0.000 0.816 65 L CB -0.263 41.790 42.059 -0.009 0.000 0.952 65 L HN 0.747 nan 8.230 nan 0.000 0.455 66 G N 0.280 109.087 108.800 0.011 0.000 2.489 66 G HA2 0.148 4.125 3.960 0.028 0.000 0.271 66 G HA3 0.148 4.125 3.960 0.028 0.000 0.271 66 G C -0.272 174.626 174.900 -0.003 0.000 1.427 66 G CA -0.449 44.660 45.100 0.015 0.000 1.057 66 G HN 0.042 nan 8.290 nan 0.000 0.532 67 K N -0.218 120.184 120.400 0.003 0.000 2.293 67 K HA 0.329 4.666 4.320 0.028 0.000 0.267 67 K C 1.001 177.473 176.600 -0.214 0.000 1.010 67 K CA -0.600 55.656 56.287 -0.052 0.000 0.875 67 K CB 2.124 34.686 32.500 0.102 0.000 1.106 67 K HN 0.129 nan 8.250 nan 0.000 0.450 68 V N 2.678 122.424 119.914 -0.281 0.000 2.594 68 V HA -0.259 3.878 4.120 0.028 0.000 0.253 68 V C 2.297 177.936 176.094 -0.758 0.000 1.069 68 V CA 1.576 63.590 62.300 -0.475 0.000 1.082 68 V CB -0.516 31.152 31.823 -0.258 0.000 0.680 68 V HN 0.780 nan 8.190 nan 0.000 0.469 69 Q N -1.050 118.400 119.800 -0.584 0.000 2.472 69 Q HA -0.036 4.321 4.340 0.028 0.000 0.208 69 Q C 0.946 176.597 176.000 -0.582 0.000 0.958 69 Q CA 1.123 56.603 55.803 -0.537 0.000 0.932 69 Q CB -0.166 28.219 28.738 -0.588 0.000 1.007 69 Q HN 0.594 nan 8.270 nan 0.000 0.508 70 F N 0.232 120.028 119.950 -0.258 0.000 2.735 70 F HA 0.495 5.039 4.527 0.028 0.000 0.304 70 F C 1.321 177.018 175.800 -0.171 0.000 1.119 70 F CA -0.587 57.337 58.000 -0.127 0.000 1.280 70 F CB 0.698 39.652 39.000 -0.075 0.000 0.994 70 F HN 0.184 nan 8.300 nan 0.000 0.520 71 G N 0.066 108.651 108.800 -0.358 0.000 2.168 71 G HA2 -0.289 3.688 3.960 0.028 0.000 0.263 71 G HA3 -0.289 3.688 3.960 0.028 0.000 0.263 71 G C 0.350 175.199 174.900 -0.086 0.000 0.977 71 G CA 0.030 45.008 45.100 -0.205 0.000 0.659 71 G HN 0.212 nan 8.290 nan 0.000 0.533 72 E N 0.573 120.711 120.200 -0.102 0.000 1.856 72 E HA 0.367 4.734 4.350 0.028 0.000 0.263 72 E C 0.860 177.447 176.600 -0.023 0.000 1.137 72 E CA 0.167 56.575 56.400 0.013 0.000 1.007 72 E CB 0.580 30.298 29.700 0.030 0.000 1.117 72 E HN 0.842 nan 8.360 nan 0.000 0.438 73 V N 0.028 119.954 119.914 0.021 0.000 2.611 73 V HA 0.350 4.487 4.120 0.028 0.000 0.286 73 V C 0.175 176.460 176.094 0.318 0.000 1.118 73 V CA -0.801 61.545 62.300 0.078 0.000 1.334 73 V CB 0.205 32.003 31.823 -0.042 0.000 1.555 73 V HN 0.104 nan 8.190 nan 0.000 0.594 74 S N 3.050 118.918 115.700 0.281 0.000 2.465 74 S HA 0.630 5.117 4.470 0.028 0.000 0.279 74 S C -0.256 174.445 174.600 0.167 0.000 1.201 74 S CA -0.355 58.043 58.200 0.330 0.000 1.053 74 S CB 1.614 64.927 63.200 0.189 0.000 0.953 74 S HN 0.655 nan 8.310 nan 0.000 0.488 75 L N 4.141 125.300 121.223 -0.106 0.000 2.456 75 L HA 0.292 4.649 4.340 0.028 0.000 0.272 75 L C -0.017 176.615 176.870 -0.397 0.000 1.189 75 L CA 1.024 55.463 54.840 -0.667 0.000 0.846 75 L CB 0.440 41.343 42.059 -1.926 0.000 1.111 75 L HN 0.631 nan 8.230 nan 0.000 0.475 76 T N 6.547 120.942 114.554 -0.265 0.000 2.892 76 T HA 0.508 4.875 4.350 0.028 0.000 0.311 76 T C -0.164 174.421 174.700 -0.191 0.000 1.033 76 T CA -0.233 61.753 62.100 -0.191 0.000 0.991 76 T CB 0.288 69.089 68.868 -0.112 0.000 0.981 76 T HN 0.403 nan 8.240 nan 0.000 0.457 77 I N 2.091 122.528 120.570 -0.223 0.000 2.353 77 I HA 0.246 4.433 4.170 0.028 0.000 0.293 77 I C 1.283 177.272 176.117 -0.214 0.000 0.992 77 I CA -0.472 60.676 61.300 -0.254 0.000 1.268 77 I CB 1.643 39.511 38.000 -0.219 0.000 1.387 77 I HN 0.565 nan 8.210 nan 0.000 0.478 78 S N 3.928 119.479 115.700 -0.247 0.000 2.329 78 S HA -0.095 4.392 4.470 0.028 0.000 0.215 78 S C 0.705 175.232 174.600 -0.122 0.000 1.031 78 S CA 0.927 59.025 58.200 -0.169 0.000 0.985 78 S CB -0.213 62.885 63.200 -0.170 0.000 0.917 78 S HN 0.726 nan 8.310 nan 0.000 0.441 79 N N 0.960 119.586 118.700 -0.124 0.000 2.342 79 N HA 0.373 5.130 4.740 0.028 0.000 0.293 79 N C -1.211 174.258 175.510 -0.069 0.000 1.026 79 N CA -0.298 52.709 53.050 -0.073 0.000 0.857 79 N CB 1.328 39.778 38.487 -0.062 0.000 1.256 79 N HN 0.271 nan 8.380 nan 0.000 0.484 80 T N -0.208 114.325 114.554 -0.034 0.000 2.855 80 T HA 0.586 4.953 4.350 0.028 0.000 0.281 80 T C -0.672 174.032 174.700 0.008 0.000 1.007 80 T CA -0.948 61.142 62.100 -0.015 0.000 1.009 80 T CB 1.132 69.998 68.868 -0.004 0.000 0.983 80 T HN 0.647 nan 8.240 nan 0.000 0.455 81 N N 0.643 119.356 118.700 0.021 0.000 2.284 81 N HA 0.393 5.150 4.740 0.028 0.000 0.289 81 N C 0.658 176.192 175.510 0.040 0.000 1.179 81 N CA -1.347 51.717 53.050 0.024 0.000 0.774 81 N CB 1.294 39.791 38.487 0.016 0.000 1.548 81 N HN 0.479 nan 8.380 nan 0.000 0.473 82 R N -0.041 120.481 120.500 0.035 0.000 2.267 82 R HA -0.177 4.180 4.340 0.028 0.000 0.259 82 R C 1.543 177.871 176.300 0.048 0.000 1.192 82 R CA 1.886 58.010 56.100 0.041 0.000 1.013 82 R CB -0.730 29.587 30.300 0.028 0.000 0.877 82 R HN 0.839 nan 8.270 nan 0.000 0.474 83 G N 0.532 109.360 108.800 0.046 0.000 2.448 83 G HA2 -0.189 3.788 3.960 0.028 0.000 0.218 83 G HA3 -0.189 3.788 3.960 0.028 0.000 0.218 83 G C 0.832 175.777 174.900 0.075 0.000 1.135 83 G CA 0.398 45.528 45.100 0.049 0.000 0.784 83 G HN 0.256 nan 8.290 nan 0.000 0.543 84 D N 0.665 121.130 120.400 0.109 0.000 2.349 84 D HA 0.081 4.738 4.640 0.028 0.000 0.224 84 D C 1.227 177.681 176.300 0.255 0.000 1.029 84 D CA 0.132 54.253 54.000 0.201 0.000 0.879 84 D CB 0.327 41.248 40.800 0.201 0.000 0.906 84 D HN 0.155 nan 8.370 nan 0.000 0.528 85 S N -0.248 115.545 115.700 0.154 0.000 2.612 85 S HA 0.432 4.919 4.470 0.028 0.000 0.253 85 S C 0.997 175.690 174.600 0.154 0.000 1.346 85 S CA 0.286 58.579 58.200 0.156 0.000 0.976 85 S CB 0.885 64.139 63.200 0.091 0.000 0.949 85 S HN 0.491 nan 8.310 nan 0.000 0.584 86 G N -1.176 107.706 108.800 0.138 0.000 2.549 86 G HA2 -0.088 3.889 3.960 0.028 0.000 0.404 86 G HA3 -0.088 3.889 3.960 0.028 0.000 0.404 86 G C -1.093 173.893 174.900 0.143 0.000 1.292 86 G CA -0.586 44.559 45.100 0.076 0.000 0.935 86 G HN 0.886 nan 8.290 nan 0.000 0.512 87 V N 1.035 120.977 119.914 0.047 0.000 2.432 87 V HA 0.607 4.745 4.120 0.028 0.000 0.275 87 V C -0.226 175.901 176.094 0.056 0.000 1.043 87 V CA -0.274 62.092 62.300 0.111 0.000 0.925 87 V CB 0.771 32.630 31.823 0.060 0.000 0.985 87 V HN 0.607 nan 8.190 nan 0.000 0.466 88 Y N 2.664 123.035 120.300 0.118 0.000 2.528 88 Y HA 0.624 5.191 4.550 0.027 0.000 0.335 88 Y C 0.306 176.342 175.900 0.226 0.000 1.093 88 Y CA -0.839 57.371 58.100 0.184 0.000 1.134 88 Y CB 1.737 40.330 38.460 0.222 0.000 1.253 88 Y HN 0.695 nan 8.280 nan 0.000 0.478 89 c N 2.335 121.169 118.600 0.390 0.000 2.340 89 c HA 0.671 5.258 4.570 0.028 0.000 0.323 89 c C -0.460 173.620 174.090 -0.017 0.000 1.260 89 c CA -0.894 55.535 56.329 0.166 0.000 1.464 89 c CB -0.775 41.772 42.510 0.061 0.000 2.156 89 c HN 0.932 nan 8.230 nan 0.000 0.476 90 c N 7.629 126.018 118.600 -0.351 0.000 2.255 90 c HA 0.670 5.258 4.570 0.028 0.000 0.326 90 c C 0.072 173.885 174.090 -0.461 0.000 1.258 90 c CA -0.308 55.482 56.329 -0.897 0.000 1.676 90 c CB -0.536 41.234 42.510 -1.233 0.000 2.314 90 c HN 0.995 nan 8.230 nan 0.000 0.509 91 R N 6.387 126.652 120.500 -0.392 0.000 2.388 91 R HA 0.522 4.879 4.340 0.028 0.000 0.314 91 R C -1.127 175.027 176.300 -0.243 0.000 0.959 91 R CA -0.442 55.507 56.100 -0.251 0.000 0.851 91 R CB 0.660 30.854 30.300 -0.177 0.000 1.168 91 R HN 0.816 nan 8.270 nan 0.000 0.472 92 I N 4.670 125.092 120.570 -0.246 0.000 2.301 92 I HA 0.109 4.296 4.170 0.028 0.000 0.292 92 I C 0.216 176.144 176.117 -0.315 0.000 1.046 92 I CA -0.222 60.919 61.300 -0.266 0.000 1.282 92 I CB 1.322 39.097 38.000 -0.375 0.000 1.409 92 I HN 0.411 nan 8.210 nan 0.000 0.484 93 E N 6.338 126.364 120.200 -0.289 0.000 2.129 93 E HA 0.267 4.634 4.350 0.028 0.000 0.283 93 E C -0.870 175.522 176.600 -0.345 0.000 1.080 93 E CA -0.346 55.879 56.400 -0.292 0.000 0.867 93 E CB 1.311 30.864 29.700 -0.245 0.000 1.056 93 E HN 0.287 nan 8.360 nan 0.000 0.404 94 V N 5.439 125.175 119.914 -0.298 0.000 2.435 94 V HA 0.277 4.414 4.120 0.028 0.000 0.290 94 V C -2.046 173.909 176.094 -0.232 0.000 1.030 94 V CA -2.209 59.941 62.300 -0.249 0.000 0.881 94 V CB 1.454 33.175 31.823 -0.170 0.000 0.983 94 V HN 0.581 nan 8.190 nan 0.000 0.445 95 P HA 0.530 nan 4.420 nan 0.000 0.272 95 P C 0.368 177.558 177.300 -0.183 0.000 1.230 95 P CA 0.752 63.721 63.100 -0.218 0.000 0.788 95 P CB 0.745 32.346 31.700 -0.165 0.000 0.949 96 G N -0.398 108.260 108.800 -0.237 0.000 2.447 96 G HA2 -0.034 3.943 3.960 0.028 0.000 0.220 96 G HA3 -0.034 3.943 3.960 0.028 0.000 0.220 96 G C -1.985 172.706 174.900 -0.347 0.000 1.261 96 G CA -0.902 44.131 45.100 -0.113 0.000 1.000 96 G HN 0.420 nan 8.290 nan 0.000 0.515 97 W N -0.670 120.572 121.300 -0.097 0.000 2.739 97 W HA 0.711 5.389 4.660 0.029 0.000 0.331 97 W C 0.457 176.865 176.519 -0.186 0.000 1.049 97 W CA -0.078 57.070 57.345 -0.329 0.000 1.234 97 W CB 0.772 29.968 29.460 -0.441 0.000 1.404 97 W HN 0.934 nan 8.180 nan 0.000 0.477 98 F N 0.124 120.156 119.950 0.136 0.000 2.544 98 F HA -0.430 4.113 4.527 0.028 0.000 0.389 98 F C 1.376 177.189 175.800 0.022 0.000 0.588 98 F CA 0.921 58.970 58.000 0.080 0.000 1.461 98 F CB -1.498 37.565 39.000 0.104 0.000 1.995 98 F HN 0.421 nan 8.300 nan 0.000 0.282 99 N N -0.234 118.514 118.700 0.079 0.000 2.299 99 N HA 0.087 4.844 4.740 0.028 0.000 0.187 99 N C -0.067 175.433 175.510 -0.017 0.000 1.099 99 N CA 0.400 53.477 53.050 0.045 0.000 0.867 99 N CB -0.142 38.364 38.487 0.031 0.000 0.974 99 N HN 0.180 nan 8.380 nan 0.000 0.477 100 D N 0.479 120.834 120.400 -0.076 0.000 2.443 100 D HA 0.035 4.692 4.640 0.028 0.000 0.234 100 D C -0.221 176.029 176.300 -0.083 0.000 1.172 100 D CA 0.239 54.167 54.000 -0.120 0.000 0.878 100 D CB 1.079 41.788 40.800 -0.152 0.000 1.204 100 D HN -0.107 nan 8.370 nan 0.000 0.453 101 V N 2.101 121.941 119.914 -0.123 0.000 2.293 101 V HA 0.240 4.377 4.120 0.028 0.000 0.275 101 V C 0.011 176.043 176.094 -0.103 0.000 1.021 101 V CA -0.696 61.557 62.300 -0.078 0.000 0.815 101 V CB 0.624 32.415 31.823 -0.054 0.000 1.025 101 V HN 0.340 nan 8.190 nan 0.000 0.448 102 K N 3.736 124.093 120.400 -0.072 0.000 2.183 102 K HA 0.620 4.957 4.320 0.028 0.000 0.274 102 K C -0.315 176.247 176.600 -0.063 0.000 1.009 102 K CA -0.484 55.754 56.287 -0.082 0.000 0.888 102 K CB 1.714 34.182 32.500 -0.053 0.000 1.078 102 K HN 0.598 nan 8.250 nan 0.000 0.459 103 K N 2.979 123.327 120.400 -0.087 0.000 2.578 103 K HA 0.258 4.595 4.320 0.028 0.000 0.250 103 K C -1.153 175.440 176.600 -0.013 0.000 0.955 103 K CA -0.628 55.628 56.287 -0.052 0.000 0.825 103 K CB 0.901 33.355 32.500 -0.078 0.000 1.151 103 K HN 0.544 nan 8.250 nan 0.000 0.432 104 N N 2.688 121.406 118.700 0.031 0.000 2.472 104 N HA 0.253 5.010 4.740 0.028 0.000 0.277 104 N C -1.045 174.535 175.510 0.118 0.000 1.081 104 N CA -0.297 52.802 53.050 0.081 0.000 0.973 104 N CB 1.888 40.413 38.487 0.063 0.000 1.105 104 N HN 0.230 nan 8.380 nan 0.000 0.470 105 V N 2.226 122.260 119.914 0.200 0.000 2.483 105 V HA 0.323 4.460 4.120 0.028 0.000 0.297 105 V C 0.291 176.519 176.094 0.223 0.000 1.027 105 V CA -0.869 61.553 62.300 0.202 0.000 0.855 105 V CB 1.965 33.944 31.823 0.260 0.000 0.995 105 V HN 0.593 nan 8.190 nan 0.000 0.424 106 R N 3.743 124.334 120.500 0.152 0.000 2.531 106 R HA 0.696 5.053 4.340 0.028 0.000 0.273 106 R C -1.162 175.217 176.300 0.131 0.000 1.070 106 R CA -0.314 55.875 56.100 0.149 0.000 1.112 106 R CB 1.139 31.497 30.300 0.096 0.000 1.049 106 R HN 0.573 nan 8.270 nan 0.000 0.508 107 L N 2.593 123.910 121.223 0.156 0.000 2.457 107 L HA 0.402 4.759 4.340 0.028 0.000 0.266 107 L C -1.263 175.663 176.870 0.094 0.000 0.979 107 L CA -0.023 54.875 54.840 0.098 0.000 0.857 107 L CB 1.759 43.862 42.059 0.073 0.000 1.213 107 L HN 0.735 nan 8.230 nan 0.000 0.418 108 E N 5.271 125.507 120.200 0.060 0.000 2.249 108 E HA 0.512 4.879 4.350 0.028 0.000 0.280 108 E C -1.238 175.398 176.600 0.061 0.000 1.016 108 E CA -0.618 55.818 56.400 0.061 0.000 0.830 108 E CB 2.011 31.742 29.700 0.052 0.000 1.081 108 E HN 0.535 nan 8.360 nan 0.000 0.395 109 L N 3.598 124.865 121.223 0.074 0.000 2.376 109 L HA 0.491 4.848 4.340 0.028 0.000 0.275 109 L C 0.101 177.034 176.870 0.105 0.000 0.987 109 L CA -0.525 54.370 54.840 0.091 0.000 0.828 109 L CB 1.555 43.661 42.059 0.078 0.000 1.249 109 L HN 0.310 nan 8.230 nan 0.000 0.409 110 R N 1.877 122.478 120.500 0.168 0.000 2.893 110 R HA 0.678 5.035 4.340 0.028 0.000 0.245 110 R C -0.610 175.735 176.300 0.075 0.000 1.192 110 R CA -1.106 55.078 56.100 0.140 0.000 1.077 110 R CB 1.722 32.132 30.300 0.183 0.000 1.253 110 R HN 0.409 nan 8.270 nan 0.000 0.505 111 R N -0.374 120.097 120.500 -0.048 0.000 2.856 111 R HA 0.671 5.028 4.340 0.028 0.000 0.258 111 R C -0.502 175.597 176.300 -0.336 0.000 1.066 111 R CA -0.514 55.467 56.100 -0.198 0.000 1.045 111 R CB 1.973 32.205 30.300 -0.114 0.000 1.178 111 R HN 0.748 nan 8.270 nan 0.000 0.499 112 A N 1.090 123.649 122.820 -0.435 0.000 3.540 112 A HA 0.438 4.775 4.320 0.028 0.000 0.180 112 A C 0.127 177.590 177.584 -0.201 0.000 1.231 112 A CA -0.582 51.215 52.037 -0.400 0.000 0.873 112 A CB 0.073 18.706 19.000 -0.611 0.000 1.548 112 A HN 0.633 nan 8.150 nan 0.000 0.570 113 L N 0.689 121.821 121.223 -0.151 0.000 2.436 113 L HA 0.424 4.781 4.340 0.028 0.000 0.244 113 L C -0.865 175.954 176.870 -0.086 0.000 1.396 113 L CA 0.035 54.822 54.840 -0.088 0.000 1.217 113 L CB -1.976 40.049 42.059 -0.058 0.000 1.420 113 L HN 0.219 nan 8.230 nan 0.000 0.434 114 V N 0.000 119.859 119.914 -0.092 0.000 2.409 114 V HA 0.000 4.137 4.120 0.028 0.000 0.244 114 V CA 0.000 62.254 62.300 -0.078 0.000 1.235 114 V CB 0.000 31.765 31.823 -0.096 0.000 1.184 114 V HN 0.000 nan 8.190 nan 0.000 0.556