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 2wwl_1_K DATA FIRST_RESID 12 DATA SEQUENCE RKQVSDGVAH IHASFNNTIV TITDRQGNAL GWATAGGSGF RGSRKSTPFA DATA SEQUENCE AQVAAERCAD AVKEYGIKNL EVMVKGPGPG RESTIRALNA AGFRITNITD DATA SEQUENCE VTPIPHNGCR PPKKRRV 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 12 R HA 0.000 nan 4.340 nan 0.000 0.208 12 R C 0.000 176.357 176.300 0.096 0.000 0.893 12 R CA 0.000 56.168 56.100 0.113 0.000 0.921 12 R CB 0.000 30.354 30.300 0.090 0.000 0.687 13 K N 2.370 122.838 120.400 0.113 0.000 2.144 13 K HA 0.302 4.622 4.320 0.000 0.000 0.270 13 K C -0.654 175.991 176.600 0.075 0.000 1.005 13 K CA -0.010 56.295 56.287 0.031 0.000 0.932 13 K CB 1.533 33.974 32.500 -0.099 0.000 1.021 13 K HN 0.114 nan 8.250 nan 0.000 0.462 14 Q N 0.881 120.701 119.800 0.033 0.000 2.613 14 Q HA 0.146 4.486 4.340 0.000 0.000 0.231 14 Q C -1.003 175.006 176.000 0.016 0.000 0.879 14 Q CA -0.229 55.601 55.803 0.045 0.000 1.083 14 Q CB 0.773 29.552 28.738 0.068 0.000 1.588 14 Q HN 0.379 nan 8.270 nan 0.000 0.500 15 V N -0.057 119.858 119.914 0.003 0.000 3.544 15 V HA 0.353 4.473 4.120 0.000 0.000 0.298 15 V C 0.643 176.735 176.094 -0.003 0.000 1.580 15 V CA 0.604 62.903 62.300 -0.002 0.000 1.122 15 V CB 0.374 32.193 31.823 -0.007 0.000 0.951 15 V HN 0.920 nan 8.190 nan 0.000 0.448 16 S N 1.485 117.181 115.700 -0.006 0.000 2.061 16 S HA -0.253 4.217 4.470 0.000 0.000 0.236 16 S C 0.201 174.795 174.600 -0.010 0.000 1.096 16 S CA 2.381 60.569 58.200 -0.019 0.000 1.537 16 S CB -1.431 61.757 63.200 -0.019 0.000 1.961 16 S HN 1.541 nan 8.310 nan 0.000 0.571 17 D N -0.385 120.020 120.400 0.008 0.000 2.575 17 D HA 0.683 5.323 4.640 0.000 0.000 0.236 17 D C -0.082 176.239 176.300 0.034 0.000 1.075 17 D CA 0.201 54.219 54.000 0.030 0.000 0.860 17 D CB 1.420 42.235 40.800 0.025 0.000 1.475 17 D HN 0.738 nan 8.370 nan 0.000 0.474 18 G N -0.248 108.590 108.800 0.064 0.000 2.702 18 G HA2 0.455 4.415 3.960 0.000 0.000 0.296 18 G HA3 0.455 4.415 3.960 0.000 0.000 0.296 18 G C -1.128 173.818 174.900 0.077 0.000 1.463 18 G CA -0.962 44.173 45.100 0.058 0.000 0.890 18 G HN 0.501 nan 8.290 nan 0.000 0.534 19 V N 0.736 120.685 119.914 0.058 0.000 2.540 19 V HA 0.396 4.516 4.120 0.000 0.000 0.297 19 V C 1.082 177.215 176.094 0.066 0.000 1.024 19 V CA 0.482 62.818 62.300 0.060 0.000 1.105 19 V CB 1.044 32.903 31.823 0.059 0.000 0.938 19 V HN 1.200 nan 8.190 nan 0.000 0.482 20 A N 5.222 128.070 122.820 0.046 0.000 2.366 20 A HA 0.365 4.686 4.320 0.000 0.000 0.322 20 A C 0.110 177.706 177.584 0.020 0.000 1.397 20 A CA -0.445 51.597 52.037 0.008 0.000 0.984 20 A CB -0.250 18.711 19.000 -0.065 0.000 1.149 20 A HN 0.961 nan 8.150 nan 0.000 0.540 21 H N 3.091 122.165 119.070 0.006 0.000 2.511 21 H HA 0.626 5.183 4.556 0.000 0.000 0.346 21 H C -1.279 174.066 175.328 0.028 0.000 1.128 21 H CA -0.116 55.941 56.048 0.014 0.000 1.342 21 H CB 1.180 30.953 29.762 0.017 0.000 1.470 21 H HN 0.617 nan 8.280 nan 0.000 0.546 22 I N 4.716 124.746 120.570 -0.899 0.000 2.607 22 I HA 0.190 4.360 4.170 0.000 0.000 0.290 22 I C -1.686 174.069 176.117 -0.603 0.000 1.129 22 I CA -0.680 60.303 61.300 -0.528 0.000 1.042 22 I CB 1.770 39.638 38.000 -0.219 0.000 1.242 22 I HN 0.789 nan 8.210 nan 0.000 0.421 23 H N 6.869 125.719 119.070 -0.366 0.000 2.718 23 H HA 0.664 5.220 4.556 0.000 0.000 0.295 23 H C -0.870 174.436 175.328 -0.036 0.000 1.051 23 H CA -0.813 55.172 56.048 -0.104 0.000 1.260 23 H CB 1.402 31.257 29.762 0.155 0.000 1.403 23 H HN 0.725 nan 8.280 nan 0.000 0.488 24 A N 4.749 127.717 122.820 0.247 0.000 2.774 24 A HA 0.302 4.622 4.320 0.000 0.000 0.326 24 A C -0.240 177.449 177.584 0.176 0.000 1.478 24 A CA -0.561 51.549 52.037 0.121 0.000 1.099 24 A CB -0.060 18.986 19.000 0.076 0.000 1.148 24 A HN 0.604 nan 8.150 nan 0.000 0.519 25 S N 0.669 116.399 115.700 0.050 0.000 2.585 25 S HA 0.415 4.886 4.470 0.000 0.000 0.277 25 S C 0.150 174.822 174.600 0.120 0.000 1.241 25 S CA -0.352 57.854 58.200 0.009 0.000 1.041 25 S CB 0.712 63.767 63.200 -0.241 0.000 0.987 25 S HN 0.572 nan 8.310 nan 0.000 0.512 26 F N 1.749 121.689 119.950 -0.016 0.000 2.731 26 F HA 0.280 4.807 4.527 0.000 0.000 0.304 26 F C 0.587 176.375 175.800 -0.020 0.000 1.133 26 F CA -0.190 57.803 58.000 -0.011 0.000 1.380 26 F CB -0.693 38.310 39.000 0.004 0.000 1.079 26 F HN 0.557 nan 8.300 nan 0.000 0.550 27 N N -1.024 117.644 118.700 -0.054 0.000 2.011 27 N HA 0.112 4.852 4.740 0.000 0.000 0.228 27 N C -0.703 174.756 175.510 -0.086 0.000 1.378 27 N CA -0.301 52.688 53.050 -0.101 0.000 0.852 27 N CB 0.449 38.917 38.487 -0.032 0.000 1.111 27 N HN 0.163 nan 8.380 nan 0.000 0.497 28 N N -1.117 117.534 118.700 -0.081 0.000 3.355 28 N HA 0.381 5.121 4.740 0.000 0.000 0.238 28 N C -2.191 173.268 175.510 -0.086 0.000 1.466 28 N CA -0.335 52.669 53.050 -0.076 0.000 0.882 28 N CB 1.382 39.826 38.487 -0.071 0.000 1.406 28 N HN -0.173 nan 8.380 nan 0.000 0.500 29 T N 1.080 115.591 114.554 -0.072 0.000 3.071 29 T HA 0.520 4.870 4.350 0.000 0.000 0.311 29 T C -0.950 173.736 174.700 -0.024 0.000 1.042 29 T CA -0.388 61.674 62.100 -0.063 0.000 1.028 29 T CB 0.305 69.140 68.868 -0.055 0.000 1.068 29 T HN 0.408 nan 8.240 nan 0.000 0.451 30 I N 2.080 122.636 120.570 -0.024 0.000 2.525 30 I HA 0.777 4.947 4.170 0.000 0.000 0.301 30 I C -0.558 175.607 176.117 0.080 0.000 0.992 30 I CA -1.306 60.032 61.300 0.064 0.000 1.162 30 I CB 1.831 39.871 38.000 0.066 0.000 1.332 30 I HN 0.231 nan 8.210 nan 0.000 0.458 31 V N 3.445 123.440 119.914 0.135 0.000 2.623 31 V HA 0.530 4.650 4.120 0.000 0.000 0.304 31 V C -0.447 175.770 176.094 0.205 0.000 1.054 31 V CA -0.312 62.044 62.300 0.093 0.000 0.882 31 V CB 1.943 33.787 31.823 0.035 0.000 1.002 31 V HN 0.843 nan 8.190 nan 0.000 0.424 32 T N 5.595 120.294 114.554 0.241 0.000 2.971 32 T HA 0.621 4.971 4.350 0.000 0.000 0.304 32 T C -0.630 174.195 174.700 0.208 0.000 1.038 32 T CA -0.274 62.007 62.100 0.301 0.000 1.007 32 T CB 1.659 70.749 68.868 0.369 0.000 1.055 32 T HN 0.414 nan 8.240 nan 0.000 0.451 33 I N 3.849 124.506 120.570 0.145 0.000 2.330 33 I HA 0.356 4.526 4.170 0.000 0.000 0.289 33 I C 0.718 176.890 176.117 0.092 0.000 1.001 33 I CA -0.463 60.892 61.300 0.092 0.000 1.193 33 I CB 1.338 39.369 38.000 0.051 0.000 1.345 33 I HN 0.685 nan 8.210 nan 0.000 0.461 34 T N 0.515 115.113 114.554 0.072 0.000 2.925 34 T HA 0.367 4.717 4.350 0.000 0.000 0.285 34 T C -0.251 174.453 174.700 0.006 0.000 1.021 34 T CA -0.924 61.197 62.100 0.035 0.000 1.042 34 T CB 1.930 70.817 68.868 0.032 0.000 1.037 34 T HN 0.411 nan 8.240 nan 0.000 0.481 35 D N -0.413 119.967 120.400 -0.033 0.000 2.319 35 D HA 0.083 4.724 4.640 0.000 0.000 0.235 35 D C 1.420 177.712 176.300 -0.012 0.000 1.304 35 D CA -0.209 53.764 54.000 -0.044 0.000 0.894 35 D CB 0.612 41.376 40.800 -0.060 0.000 1.183 35 D HN 0.582 nan 8.370 nan 0.000 0.472 36 R N 0.060 120.554 120.500 -0.010 0.000 2.189 36 R HA -0.008 4.332 4.340 0.000 0.000 0.223 36 R C 0.688 176.986 176.300 -0.003 0.000 1.092 36 R CA 1.475 57.575 56.100 0.001 0.000 0.989 36 R CB 0.113 30.414 30.300 0.001 0.000 0.876 36 R HN 0.397 nan 8.270 nan 0.000 0.457 37 Q N -1.090 118.703 119.800 -0.011 0.000 2.155 37 Q HA 0.294 4.634 4.340 0.000 0.000 0.220 37 Q C 0.295 176.287 176.000 -0.014 0.000 0.819 37 Q CA 0.474 56.270 55.803 -0.011 0.000 1.032 37 Q CB 1.059 29.790 28.738 -0.013 0.000 1.151 37 Q HN 0.447 nan 8.270 nan 0.000 0.487 38 G N 1.980 110.772 108.800 -0.014 0.000 2.147 38 G HA2 -0.246 3.714 3.960 0.000 0.000 0.244 38 G HA3 -0.246 3.714 3.960 0.000 0.000 0.244 38 G C -0.325 174.563 174.900 -0.019 0.000 1.005 38 G CA -0.073 45.017 45.100 -0.017 0.000 0.713 38 G HN 0.323 nan 8.290 nan 0.000 0.515 39 N N 0.902 119.589 118.700 -0.021 0.000 2.501 39 N HA 0.632 5.372 4.740 0.000 0.000 0.245 39 N C 0.486 175.982 175.510 -0.023 0.000 0.974 39 N CA 0.476 53.514 53.050 -0.020 0.000 0.941 39 N CB 1.445 39.918 38.487 -0.023 0.000 1.122 39 N HN 0.717 nan 8.380 nan 0.000 0.507 40 A N 1.791 124.614 122.820 0.005 0.000 2.555 40 A HA 0.138 4.458 4.320 0.000 0.000 0.233 40 A C 0.667 178.263 177.584 0.020 0.000 1.060 40 A CA 0.454 52.513 52.037 0.036 0.000 0.759 40 A CB 0.136 19.190 19.000 0.089 0.000 0.995 40 A HN 0.819 nan 8.150 nan 0.000 0.506 41 L N 0.949 122.194 121.223 0.035 0.000 2.688 41 L HA 0.431 4.771 4.340 0.000 0.000 0.216 41 L C 1.091 178.068 176.870 0.179 0.000 1.036 41 L CA 0.513 55.358 54.840 0.009 0.000 0.906 41 L CB 0.059 41.998 42.059 -0.200 0.000 1.501 41 L HN 0.838 nan 8.230 nan 0.000 0.489 42 G N -0.961 107.932 108.800 0.154 0.000 2.684 42 G HA2 0.560 4.521 3.960 0.000 0.000 0.290 42 G HA3 0.560 4.521 3.960 0.000 0.000 0.290 42 G C -2.457 172.533 174.900 0.150 0.000 1.425 42 G CA -0.325 44.840 45.100 0.109 0.000 0.822 42 G HN 0.096 nan 8.290 nan 0.000 0.482 43 W N -1.468 119.868 121.300 0.061 0.000 3.057 43 W HA 0.782 5.443 4.660 0.000 0.000 0.328 43 W C -0.983 175.559 176.519 0.039 0.000 1.232 43 W CA -0.975 56.401 57.345 0.051 0.000 1.187 43 W CB 0.901 30.395 29.460 0.057 0.000 1.417 43 W HN 1.739 nan 8.180 nan 0.000 0.569 44 A N 0.785 123.730 122.820 0.209 0.000 2.567 44 A HA 0.746 5.066 4.320 0.000 0.000 0.291 44 A C -1.531 176.232 177.584 0.298 0.000 1.048 44 A CA -0.028 52.071 52.037 0.104 0.000 0.661 44 A CB 1.387 20.357 19.000 -0.050 0.000 1.288 44 A HN 1.041 nan 8.150 nan 0.000 0.424 45 T N -1.318 113.376 114.554 0.234 0.000 2.739 45 T HA 0.594 4.944 4.350 0.000 0.000 0.303 45 T C 1.109 175.898 174.700 0.149 0.000 1.389 45 T CA 0.694 62.920 62.100 0.210 0.000 1.001 45 T CB 1.263 70.303 68.868 0.287 0.000 1.436 45 T HN 2.090 nan 8.240 nan 0.000 0.500 46 A N 0.619 123.509 122.820 0.117 0.000 1.978 46 A HA 0.122 4.442 4.320 0.000 0.000 0.220 46 A C 2.192 179.905 177.584 0.215 0.000 1.170 46 A CA 2.520 54.648 52.037 0.152 0.000 0.636 46 A CB -1.253 17.797 19.000 0.084 0.000 0.810 46 A HN 1.025 nan 8.150 nan 0.000 0.448 47 G N -1.130 107.767 108.800 0.162 0.000 2.448 47 G HA2 0.152 4.112 3.960 0.000 0.000 0.218 47 G HA3 0.152 4.112 3.960 0.000 0.000 0.218 47 G C 1.340 176.313 174.900 0.121 0.000 1.135 47 G CA 1.098 46.281 45.100 0.138 0.000 0.784 47 G HN 0.677 nan 8.290 nan 0.000 0.543 48 G N 0.333 109.208 108.800 0.126 0.000 2.539 48 G HA2 0.021 3.981 3.960 0.000 0.000 0.215 48 G HA3 0.021 3.981 3.960 0.000 0.000 0.215 48 G C 1.939 176.882 174.900 0.071 0.000 1.141 48 G CA 1.053 46.198 45.100 0.075 0.000 0.806 48 G HN 0.359 nan 8.290 nan 0.000 0.533 49 S N 0.028 115.811 115.700 0.138 0.000 2.399 49 S HA 0.229 4.699 4.470 0.000 0.000 0.231 49 S C 1.512 176.154 174.600 0.071 0.000 1.022 49 S CA 1.125 59.434 58.200 0.182 0.000 0.983 49 S CB -0.213 63.218 63.200 0.384 0.000 0.803 49 S HN 1.400 nan 8.310 nan 0.000 0.480 50 G N 0.814 109.632 108.800 0.030 0.000 2.970 50 G HA2 -0.122 3.838 3.960 0.000 0.000 0.249 50 G HA3 -0.122 3.838 3.960 0.000 0.000 0.249 50 G C -0.506 174.122 174.900 -0.452 0.000 1.113 50 G CA -0.749 44.259 45.100 -0.154 0.000 1.119 50 G HN 0.304 nan 8.290 nan 0.000 0.552 51 F N -0.041 119.932 119.950 0.038 0.000 2.643 51 F HA 0.875 5.402 4.527 0.000 0.000 0.314 51 F C 0.451 176.262 175.800 0.019 0.000 1.096 51 F CA -1.191 56.830 58.000 0.034 0.000 0.953 51 F CB 1.782 40.806 39.000 0.040 0.000 1.345 51 F HN 0.198 nan 8.300 nan 0.000 0.468 52 R N -0.181 120.450 120.500 0.218 0.000 2.885 52 R HA 0.735 5.076 4.340 0.000 0.000 0.260 52 R C 0.235 176.603 176.300 0.113 0.000 1.107 52 R CA -0.350 55.822 56.100 0.119 0.000 0.978 52 R CB 1.044 31.380 30.300 0.061 0.000 1.227 52 R HN 0.846 nan 8.270 nan 0.000 0.473 53 G N 0.424 109.256 108.800 0.052 0.000 2.556 53 G HA2 -0.324 3.636 3.960 0.000 0.000 0.283 53 G HA3 -0.324 3.636 3.960 0.000 0.000 0.283 53 G C 0.366 175.262 174.900 -0.008 0.000 1.177 53 G CA 0.455 45.567 45.100 0.020 0.000 0.978 53 G HN 0.451 nan 8.290 nan 0.000 0.554 54 S N 0.360 116.045 115.700 -0.026 0.000 2.540 54 S HA 0.177 4.647 4.470 0.000 0.000 0.218 54 S C 1.971 176.529 174.600 -0.069 0.000 0.977 54 S CA 0.598 58.748 58.200 -0.083 0.000 0.918 54 S CB 0.258 63.394 63.200 -0.106 0.000 0.806 54 S HN 0.514 nan 8.310 nan 0.000 0.496 55 R N 1.471 121.969 120.500 -0.003 0.000 2.236 55 R HA 0.117 4.457 4.340 0.000 0.000 0.208 55 R C 1.728 177.971 176.300 -0.095 0.000 1.036 55 R CA 0.609 56.727 56.100 0.030 0.000 1.001 55 R CB -0.046 30.401 30.300 0.245 0.000 0.896 55 R HN 0.314 nan 8.270 nan 0.000 0.464 56 K N 0.201 120.568 120.400 -0.056 0.000 2.103 56 K HA -0.036 4.284 4.320 0.000 0.000 0.207 56 K C 0.376 176.861 176.600 -0.193 0.000 1.048 56 K CA 1.013 57.239 56.287 -0.102 0.000 0.930 56 K CB 0.143 32.626 32.500 -0.029 0.000 0.716 56 K HN -0.072 nan 8.250 nan 0.000 0.444 57 S N 1.496 117.096 115.700 -0.168 0.000 2.426 57 S HA 0.169 4.639 4.470 0.000 0.000 0.236 57 S C -0.406 174.108 174.600 -0.144 0.000 1.368 57 S CA -0.752 57.354 58.200 -0.157 0.000 1.154 57 S CB 1.065 64.158 63.200 -0.179 0.000 1.037 57 S HN 0.316 nan 8.310 nan 0.000 0.481 58 T N -0.409 114.053 114.554 -0.154 0.000 2.792 58 T HA 0.528 4.878 4.350 0.000 0.000 0.303 58 T C -2.807 171.841 174.700 -0.087 0.000 1.310 58 T CA -1.700 60.338 62.100 -0.104 0.000 1.007 58 T CB 1.341 70.152 68.868 -0.096 0.000 1.335 58 T HN -0.101 nan 8.240 nan 0.000 0.504 59 P HA 0.046 nan 4.420 nan 0.000 0.214 59 P C 1.330 178.611 177.300 -0.031 0.000 1.162 59 P CA 0.628 63.716 63.100 -0.021 0.000 0.879 59 P CB -0.164 31.544 31.700 0.013 0.000 0.786 60 F N 1.065 120.958 119.950 -0.095 0.000 2.027 60 F HA -0.303 4.224 4.527 0.000 0.000 0.297 60 F C 2.210 177.934 175.800 -0.126 0.000 1.129 60 F CA 2.123 60.078 58.000 -0.075 0.000 1.195 60 F CB -1.109 37.875 39.000 -0.027 0.000 0.960 60 F HN -0.132 nan 8.300 nan 0.000 0.485 61 A N 0.179 122.832 122.820 -0.278 0.000 1.997 61 A HA -0.188 4.132 4.320 0.000 0.000 0.221 61 A C 2.337 179.724 177.584 -0.329 0.000 1.172 61 A CA 2.146 53.832 52.037 -0.585 0.000 0.645 61 A CB -1.640 16.660 19.000 -1.167 0.000 0.813 61 A HN 0.617 nan 8.150 nan 0.000 0.454 62 A N -1.017 121.659 122.820 -0.240 0.000 1.929 62 A HA -0.130 4.191 4.320 0.000 0.000 0.216 62 A C 2.087 179.580 177.584 -0.151 0.000 1.176 62 A CA 1.417 53.360 52.037 -0.156 0.000 0.628 62 A CB -0.453 18.478 19.000 -0.115 0.000 0.816 62 A HN 0.668 nan 8.150 nan 0.000 0.444 63 Q N -0.194 119.482 119.800 -0.207 0.000 2.002 63 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 63 Q C 2.092 177.974 176.000 -0.196 0.000 0.988 63 Q CA 2.018 57.693 55.803 -0.212 0.000 0.843 63 Q CB -0.596 27.964 28.738 -0.297 0.000 0.908 63 Q HN 0.468 nan 8.270 nan 0.000 0.420 64 V N 1.024 120.788 119.914 -0.251 0.000 2.428 64 V HA -0.348 3.772 4.120 0.000 0.000 0.255 64 V C 2.098 178.162 176.094 -0.050 0.000 1.080 64 V CA 2.037 64.262 62.300 -0.126 0.000 1.083 64 V CB -1.120 30.695 31.823 -0.014 0.000 0.665 64 V HN 0.449 nan 8.190 nan 0.000 0.461 65 A N -0.393 122.399 122.820 -0.046 0.000 1.901 65 A HA 0.315 4.635 4.320 0.000 0.000 0.210 65 A C 2.384 179.948 177.584 -0.033 0.000 1.208 65 A CA 1.107 53.136 52.037 -0.013 0.000 0.644 65 A CB -0.745 18.264 19.000 0.015 0.000 0.863 65 A HN 0.569 nan 8.150 nan 0.000 0.454 66 A N -0.275 122.511 122.820 -0.058 0.000 2.093 66 A HA -0.242 4.078 4.320 0.000 0.000 0.222 66 A C 1.881 179.416 177.584 -0.081 0.000 1.162 66 A CA 2.115 54.106 52.037 -0.078 0.000 0.655 66 A CB -0.379 18.564 19.000 -0.095 0.000 0.805 66 A HN 0.699 nan 8.150 nan 0.000 0.461 67 E N -1.431 118.730 120.200 -0.066 0.000 2.290 67 E HA 0.036 4.386 4.350 0.000 0.000 0.199 67 E C 2.171 178.750 176.600 -0.037 0.000 0.912 67 E CA 0.109 56.479 56.400 -0.050 0.000 0.924 67 E CB -0.032 29.634 29.700 -0.056 0.000 0.901 67 E HN 0.553 nan 8.360 nan 0.000 0.487 68 R N 0.428 120.903 120.500 -0.042 0.000 2.083 68 R HA -0.179 4.162 4.340 0.000 0.000 0.237 68 R C 2.425 178.693 176.300 -0.053 0.000 1.137 68 R CA 1.811 57.883 56.100 -0.046 0.000 0.951 68 R CB -0.791 29.477 30.300 -0.053 0.000 0.851 68 R HN 0.349 nan 8.270 nan 0.000 0.434 69 C N 0.371 119.640 119.300 -0.053 0.000 2.413 69 C HA -0.040 4.420 4.460 0.000 0.000 0.277 69 C C 2.870 177.852 174.990 -0.012 0.000 1.265 69 C CA 0.957 59.948 59.018 -0.044 0.000 1.752 69 C CB -1.119 26.605 27.740 -0.028 0.000 1.998 69 C HN 0.677 nan 8.230 nan 0.000 0.489 70 A N 0.474 123.289 122.820 -0.009 0.000 1.902 70 A HA -0.179 4.141 4.320 0.000 0.000 0.217 70 A C 1.886 179.519 177.584 0.083 0.000 1.181 70 A CA 2.081 54.151 52.037 0.055 0.000 0.623 70 A CB -0.758 18.274 19.000 0.053 0.000 0.818 70 A HN 0.712 nan 8.150 nan 0.000 0.443 71 D N 0.095 120.512 120.400 0.029 0.000 2.265 71 D HA -0.049 4.591 4.640 0.000 0.000 0.208 71 D C 1.617 177.917 176.300 -0.001 0.000 0.977 71 D CA 1.328 55.335 54.000 0.012 0.000 0.871 71 D CB -0.104 40.688 40.800 -0.013 0.000 0.925 71 D HN 0.497 nan 8.370 nan 0.000 0.485 72 A N 0.316 123.138 122.820 0.002 0.000 2.348 72 A HA 0.220 4.540 4.320 0.000 0.000 0.224 72 A C 1.792 179.419 177.584 0.072 0.000 1.227 72 A CA 0.093 52.126 52.037 -0.008 0.000 0.885 72 A CB 0.297 19.271 19.000 -0.043 0.000 0.933 72 A HN 0.201 nan 8.150 nan 0.000 0.506 73 V N -3.319 116.684 119.914 0.149 0.000 3.332 73 V HA 0.084 4.205 4.120 0.000 0.000 0.263 73 V C 1.789 178.090 176.094 0.346 0.000 1.562 73 V CA 0.874 63.380 62.300 0.343 0.000 1.040 73 V CB -0.525 31.502 31.823 0.340 0.000 0.857 73 V HN 0.442 nan 8.190 nan 0.000 0.428 74 K N 2.803 123.340 120.400 0.229 0.000 2.089 74 K HA -0.264 4.056 4.320 0.000 0.000 0.210 74 K C 1.833 178.465 176.600 0.054 0.000 1.048 74 K CA 2.461 58.832 56.287 0.140 0.000 0.926 74 K CB -0.697 31.878 32.500 0.124 0.000 0.714 74 K HN 0.638 nan 8.250 nan 0.000 0.448 75 E N 0.734 120.927 120.200 -0.012 0.000 2.401 75 E HA -0.212 4.139 4.350 0.000 0.000 0.199 75 E C 1.337 177.888 176.600 -0.082 0.000 1.023 75 E CA 1.170 57.523 56.400 -0.079 0.000 0.859 75 E CB -0.573 29.027 29.700 -0.166 0.000 0.780 75 E HN 0.614 nan 8.360 nan 0.000 0.523 76 Y N 1.284 121.591 120.300 0.012 0.000 2.286 76 Y HA 0.227 4.777 4.550 0.000 0.000 0.293 76 Y C 1.531 177.426 175.900 -0.009 0.000 1.124 76 Y CA 1.182 59.288 58.100 0.011 0.000 1.178 76 Y CB 0.008 38.488 38.460 0.032 0.000 1.010 76 Y HN 0.240 nan 8.280 nan 0.000 0.536 77 G N 1.225 110.112 108.800 0.144 0.000 2.894 77 G HA2 -0.126 3.834 3.960 0.000 0.000 0.263 77 G HA3 -0.126 3.834 3.960 0.000 0.000 0.263 77 G C -0.882 174.014 174.900 -0.007 0.000 1.013 77 G CA -0.440 44.670 45.100 0.017 0.000 1.226 77 G HN 0.063 nan 8.290 nan 0.000 0.563 78 I N 1.001 121.521 120.570 -0.085 0.000 2.730 78 I HA 0.693 4.863 4.170 0.000 0.000 0.298 78 I C 0.588 176.340 176.117 -0.608 0.000 1.089 78 I CA -0.936 60.291 61.300 -0.121 0.000 1.041 78 I CB 2.071 40.156 38.000 0.141 0.000 1.235 78 I HN 0.701 nan 8.210 nan 0.000 0.423 79 K N 1.723 121.821 120.400 -0.503 0.000 2.974 79 K HA 0.285 4.605 4.320 0.000 0.000 0.144 79 K C -1.028 175.514 176.600 -0.096 0.000 1.066 79 K CA -0.451 55.458 56.287 -0.629 0.000 1.110 79 K CB 0.031 32.292 32.500 -0.398 0.000 0.748 79 K HN 0.486 nan 8.250 nan 0.000 0.389 80 N N 1.340 120.100 118.700 0.100 0.000 2.262 80 N HA 0.550 5.290 4.740 0.000 0.000 0.295 80 N C -1.228 174.407 175.510 0.209 0.000 1.161 80 N CA -0.553 52.574 53.050 0.129 0.000 0.767 80 N CB 2.284 40.809 38.487 0.063 0.000 1.499 80 N HN 0.055 nan 8.380 nan 0.000 0.476 81 L N 0.570 121.881 121.223 0.147 0.000 2.362 81 L HA 0.467 4.807 4.340 0.000 0.000 0.271 81 L C 0.053 176.962 176.870 0.065 0.000 1.002 81 L CA -0.587 54.319 54.840 0.109 0.000 0.818 81 L CB 2.319 44.425 42.059 0.079 0.000 1.298 81 L HN 0.523 nan 8.230 nan 0.000 0.420 82 E N 2.476 122.706 120.200 0.050 0.000 2.489 82 E HA 0.302 4.652 4.350 0.000 0.000 0.232 82 E C -1.286 175.328 176.600 0.024 0.000 0.990 82 E CA -0.575 55.846 56.400 0.034 0.000 0.768 82 E CB 1.390 31.110 29.700 0.034 0.000 1.270 82 E HN 0.341 nan 8.360 nan 0.000 0.423 83 V N 5.493 125.413 119.914 0.010 0.000 2.540 83 V HA 0.021 4.141 4.120 0.000 0.000 0.297 83 V C 0.546 176.635 176.094 -0.007 0.000 1.024 83 V CA 0.884 63.178 62.300 -0.011 0.000 1.105 83 V CB 0.535 32.349 31.823 -0.015 0.000 0.938 83 V HN 0.787 nan 8.190 nan 0.000 0.482 84 M N 5.517 125.105 119.600 -0.019 0.000 2.066 84 M HA 0.302 4.782 4.480 0.000 0.000 0.264 84 M C -0.756 175.503 176.300 -0.068 0.000 0.886 84 M CA -0.397 54.897 55.300 -0.010 0.000 0.810 84 M CB 1.499 34.136 32.600 0.063 0.000 1.451 84 M HN 0.383 nan 8.290 nan 0.000 0.373 85 V N 3.342 123.225 119.914 -0.051 0.000 2.529 85 V HA 0.106 4.227 4.120 0.000 0.000 0.292 85 V C 0.297 176.369 176.094 -0.036 0.000 1.028 85 V CA 0.432 62.702 62.300 -0.050 0.000 1.074 85 V CB 0.501 32.306 31.823 -0.030 0.000 0.958 85 V HN 0.629 nan 8.190 nan 0.000 0.481 86 K N 4.469 124.849 120.400 -0.034 0.000 2.687 86 K HA 0.568 4.888 4.320 0.000 0.000 0.249 86 K C -0.189 176.433 176.600 0.035 0.000 0.994 86 K CA 0.326 56.596 56.287 -0.028 0.000 0.913 86 K CB 1.263 33.718 32.500 -0.075 0.000 1.202 86 K HN 1.108 nan 8.250 nan 0.000 0.460 87 G N 3.928 112.743 108.800 0.024 0.000 2.707 87 G HA2 -0.147 3.813 3.960 0.000 0.000 0.686 87 G HA3 -0.147 3.813 3.960 0.000 0.000 0.686 87 G C -3.102 171.822 174.900 0.041 0.000 1.315 87 G CA -0.881 44.251 45.100 0.053 0.000 0.832 87 G HN 0.454 nan 8.290 nan 0.000 0.573 88 P HA 0.654 nan 4.420 nan 0.000 0.281 88 P C 0.175 177.610 177.300 0.224 0.000 1.264 88 P CA 0.449 63.561 63.100 0.020 0.000 0.824 88 P CB 1.777 33.321 31.700 -0.260 0.000 1.092 89 G N 0.169 109.153 108.800 0.308 0.000 2.141 89 G HA2 0.173 4.133 3.960 0.000 0.000 0.177 89 G HA3 0.173 4.133 3.960 0.000 0.000 0.177 89 G C -3.443 171.533 174.900 0.127 0.000 1.510 89 G CA -0.636 44.620 45.100 0.260 0.000 1.082 89 G HN 0.192 nan 8.290 nan 0.000 0.622 90 P HA 0.483 nan 4.420 nan 0.000 0.272 90 P C 1.068 178.367 177.300 -0.003 0.000 1.223 90 P CA 1.727 64.853 63.100 0.043 0.000 0.784 90 P CB 1.178 32.894 31.700 0.027 0.000 0.923 91 G N 1.842 110.638 108.800 -0.007 0.000 2.131 91 G HA2 -0.252 3.708 3.960 0.000 0.000 0.201 91 G HA3 -0.252 3.708 3.960 0.000 0.000 0.201 91 G C 0.840 175.723 174.900 -0.028 0.000 1.000 91 G CA -0.326 44.757 45.100 -0.028 0.000 0.680 91 G HN 0.509 nan 8.290 nan 0.000 0.514 92 R N 0.137 120.630 120.500 -0.012 0.000 2.299 92 R HA 0.115 4.455 4.340 0.000 0.000 0.197 92 R C 1.917 178.202 176.300 -0.025 0.000 0.971 92 R CA 1.318 57.410 56.100 -0.015 0.000 1.030 92 R CB 0.060 30.360 30.300 -0.002 0.000 0.932 92 R HN 0.607 nan 8.270 nan 0.000 0.477 93 E N -1.154 119.033 120.200 -0.023 0.000 2.603 93 E HA 0.125 4.476 4.350 0.000 0.000 0.224 93 E C 1.026 177.611 176.600 -0.026 0.000 0.896 93 E CA 0.067 56.454 56.400 -0.023 0.000 1.224 93 E CB 0.007 29.700 29.700 -0.012 0.000 1.206 93 E HN -0.122 nan 8.360 nan 0.000 0.576 94 S N 1.200 116.882 115.700 -0.030 0.000 2.407 94 S HA -0.146 4.324 4.470 0.000 0.000 0.235 94 S C 1.770 176.339 174.600 -0.053 0.000 1.036 94 S CA 2.170 60.346 58.200 -0.040 0.000 1.013 94 S CB -0.266 62.902 63.200 -0.052 0.000 0.820 94 S HN 0.416 nan 8.310 nan 0.000 0.476 95 T N 1.853 116.371 114.554 -0.061 0.000 2.814 95 T HA 0.182 4.532 4.350 0.000 0.000 0.254 95 T C 1.752 176.403 174.700 -0.081 0.000 1.037 95 T CA 0.652 62.705 62.100 -0.078 0.000 1.143 95 T CB -0.278 68.543 68.868 -0.079 0.000 0.866 95 T HN 0.255 nan 8.240 nan 0.000 0.431 96 I N 1.245 121.777 120.570 -0.064 0.000 2.044 96 I HA -0.292 3.879 4.170 0.000 0.000 0.234 96 I C 2.870 178.963 176.117 -0.040 0.000 1.031 96 I CA 1.542 62.811 61.300 -0.053 0.000 1.305 96 I CB -0.430 37.551 38.000 -0.032 0.000 1.026 96 I HN 0.101 nan 8.210 nan 0.000 0.392 97 R N 1.233 121.718 120.500 -0.025 0.000 2.119 97 R HA -0.263 4.078 4.340 0.000 0.000 0.246 97 R C 2.192 178.483 176.300 -0.015 0.000 1.146 97 R CA 2.208 58.300 56.100 -0.012 0.000 0.962 97 R CB -0.592 29.702 30.300 -0.010 0.000 0.863 97 R HN 0.499 nan 8.270 nan 0.000 0.442 98 A N 0.962 123.760 122.820 -0.036 0.000 1.877 98 A HA -0.135 4.186 4.320 0.000 0.000 0.216 98 A C 2.473 180.038 177.584 -0.032 0.000 1.186 98 A CA 1.342 53.354 52.037 -0.040 0.000 0.620 98 A CB -0.518 18.442 19.000 -0.068 0.000 0.822 98 A HN 0.329 nan 8.150 nan 0.000 0.443 99 L N -0.217 120.961 121.223 -0.075 0.000 1.976 99 L HA -0.241 4.099 4.340 0.000 0.000 0.209 99 L C 2.489 179.399 176.870 0.067 0.000 1.071 99 L CA 1.510 56.269 54.840 -0.135 0.000 0.746 99 L CB -0.836 41.012 42.059 -0.351 0.000 0.890 99 L HN 0.355 nan 8.230 nan 0.000 0.432 100 N N 0.736 119.480 118.700 0.074 0.000 2.037 100 N HA -0.206 4.534 4.740 0.000 0.000 0.196 100 N C 1.506 177.076 175.510 0.101 0.000 1.034 100 N CA 1.776 54.894 53.050 0.114 0.000 0.861 100 N CB -0.559 37.967 38.487 0.065 0.000 1.039 100 N HN 0.343 nan 8.380 nan 0.000 0.427 101 A N -0.304 122.553 122.820 0.061 0.000 2.176 101 A HA 0.406 4.727 4.320 0.000 0.000 0.214 101 A C 0.609 178.230 177.584 0.062 0.000 1.327 101 A CA 0.805 52.871 52.037 0.049 0.000 1.015 101 A CB -0.598 18.418 19.000 0.026 0.000 0.818 101 A HN 0.326 nan 8.150 nan 0.000 0.500 102 A N -1.673 121.213 122.820 0.111 0.000 3.367 102 A HA 0.497 4.818 4.320 0.000 0.000 0.208 102 A C 0.994 178.712 177.584 0.223 0.000 1.043 102 A CA 0.468 52.585 52.037 0.135 0.000 1.079 102 A CB -0.794 18.271 19.000 0.109 0.000 1.314 102 A HN 1.920 nan 8.150 nan 0.000 0.668 103 G N -0.686 108.198 108.800 0.141 0.000 2.176 103 G HA2 -0.254 3.707 3.960 0.000 0.000 0.252 103 G HA3 -0.254 3.707 3.960 0.000 0.000 0.252 103 G C -0.089 174.750 174.900 -0.102 0.000 1.024 103 G CA 0.818 45.935 45.100 0.028 0.000 0.755 103 G HN 0.782 nan 8.290 nan 0.000 0.507 104 F N -1.311 118.646 119.950 0.010 0.000 2.639 104 F HA 0.858 5.385 4.527 0.000 0.000 0.339 104 F C 0.729 176.534 175.800 0.008 0.000 1.071 104 F CA -1.293 56.714 58.000 0.012 0.000 0.994 104 F CB 1.691 40.699 39.000 0.013 0.000 1.341 104 F HN 0.044 nan 8.300 nan 0.000 0.498 105 R N 0.896 121.518 120.500 0.203 0.000 2.698 105 R HA 0.552 4.892 4.340 0.000 0.000 0.275 105 R C -1.890 174.481 176.300 0.119 0.000 1.001 105 R CA -0.975 55.189 56.100 0.106 0.000 0.896 105 R CB 2.653 32.982 30.300 0.048 0.000 1.218 105 R HN 0.632 nan 8.270 nan 0.000 0.462 106 I N 1.269 121.886 120.570 0.077 0.000 2.488 106 I HA 0.339 4.509 4.170 0.000 0.000 0.299 106 I C 0.131 176.275 176.117 0.045 0.000 0.984 106 I CA 0.559 61.894 61.300 0.060 0.000 1.250 106 I CB 1.950 39.975 38.000 0.042 0.000 1.389 106 I HN 0.773 nan 8.210 nan 0.000 0.488 107 T N 3.951 118.530 114.554 0.041 0.000 3.408 107 T HA 0.342 4.692 4.350 0.000 0.000 0.273 107 T C -0.183 174.531 174.700 0.024 0.000 0.983 107 T CA -0.120 61.998 62.100 0.031 0.000 1.087 107 T CB 0.154 69.043 68.868 0.035 0.000 1.170 107 T HN 0.477 nan 8.240 nan 0.000 0.456 108 N N 0.789 119.505 118.700 0.026 0.000 2.260 108 N HA 0.546 5.286 4.740 0.000 0.000 0.293 108 N C -1.645 173.875 175.510 0.016 0.000 1.058 108 N CA -0.405 52.657 53.050 0.019 0.000 0.824 108 N CB 2.235 40.734 38.487 0.019 0.000 1.551 108 N HN 0.220 nan 8.380 nan 0.000 0.475 109 I N 1.686 122.263 120.570 0.011 0.000 2.382 109 I HA 0.314 4.484 4.170 0.000 0.000 0.286 109 I C 0.082 176.202 176.117 0.006 0.000 1.002 109 I CA -0.436 60.867 61.300 0.006 0.000 1.135 109 I CB 1.465 39.467 38.000 0.003 0.000 1.288 109 I HN 0.493 nan 8.210 nan 0.000 0.448 110 T N 0.673 115.231 114.554 0.006 0.000 2.930 110 T HA 0.476 4.826 4.350 0.000 0.000 0.290 110 T C -0.979 173.723 174.700 0.004 0.000 1.052 110 T CA -0.881 61.224 62.100 0.007 0.000 1.017 110 T CB 2.546 71.420 68.868 0.011 0.000 1.137 110 T HN 0.435 nan 8.240 nan 0.000 0.511 111 D N 0.380 120.782 120.400 0.004 0.000 2.425 111 D HA 0.533 5.173 4.640 0.000 0.000 0.240 111 D C -1.305 174.998 176.300 0.005 0.000 1.080 111 D CA -0.501 53.500 54.000 0.002 0.000 0.836 111 D CB 1.224 42.024 40.800 -0.001 0.000 1.125 111 D HN 0.454 nan 8.370 nan 0.000 0.525 112 V N 3.818 123.737 119.914 0.009 0.000 2.407 112 V HA 0.582 4.702 4.120 0.000 0.000 0.291 112 V C -0.276 175.817 176.094 -0.001 0.000 1.018 112 V CA -0.416 61.887 62.300 0.005 0.000 0.842 112 V CB 1.834 33.663 31.823 0.009 0.000 0.996 112 V HN 0.688 nan 8.190 nan 0.000 0.426 113 T N 6.105 120.655 114.554 -0.007 0.000 3.032 113 T HA 0.464 4.814 4.350 0.000 0.000 0.312 113 T C -2.789 171.905 174.700 -0.010 0.000 1.078 113 T CA -0.980 61.110 62.100 -0.017 0.000 1.028 113 T CB 2.203 71.061 68.868 -0.015 0.000 1.091 113 T HN 0.370 nan 8.240 nan 0.000 0.457 114 P HA 0.326 nan 4.420 nan 0.000 0.268 114 P C -0.897 176.411 177.300 0.013 0.000 1.204 114 P CA -0.399 62.702 63.100 0.002 0.000 0.768 114 P CB 0.357 32.053 31.700 -0.006 0.000 0.842 115 I N 4.568 125.164 120.570 0.043 0.000 2.447 115 I HA 0.260 4.430 4.170 0.000 0.000 0.287 115 I C -2.156 174.001 176.117 0.067 0.000 1.023 115 I CA -2.850 58.467 61.300 0.029 0.000 1.083 115 I CB 1.170 39.187 38.000 0.027 0.000 1.245 115 I HN 0.194 nan 8.210 nan 0.000 0.434 116 P HA 0.108 nan 4.420 nan 0.000 0.262 116 P C -0.241 177.020 177.300 -0.065 0.000 1.182 116 P CA 0.372 63.480 63.100 0.014 0.000 0.761 116 P CB 0.399 32.090 31.700 -0.014 0.000 0.795 117 H N 0.465 119.527 119.070 -0.012 0.000 3.058 117 H HA 0.198 4.754 4.556 0.000 0.000 0.266 117 H C -0.133 175.189 175.328 -0.009 0.000 1.135 117 H CA -0.366 55.675 56.048 -0.011 0.000 1.174 117 H CB -0.396 29.360 29.762 -0.010 0.000 1.581 117 H HN 0.384 nan 8.280 nan 0.000 0.553 118 N N -0.220 118.529 118.700 0.082 0.000 2.780 118 N HA -0.143 4.597 4.740 0.000 0.000 0.247 118 N C 1.196 176.736 175.510 0.049 0.000 1.076 118 N CA 0.625 53.701 53.050 0.044 0.000 0.688 118 N CB -1.067 37.433 38.487 0.021 0.000 0.957 118 N HN 0.610 nan 8.380 nan 0.000 0.551 119 G N -1.134 107.702 108.800 0.060 0.000 2.848 119 G HA2 0.167 4.127 3.960 0.000 0.000 0.208 119 G HA3 0.167 4.127 3.960 0.000 0.000 0.208 119 G C 0.764 175.676 174.900 0.019 0.000 1.152 119 G CA 0.815 45.934 45.100 0.033 0.000 0.789 119 G HN 0.706 nan 8.290 nan 0.000 0.531 120 C N -2.006 117.307 119.300 0.021 0.000 3.044 120 C HA 0.902 5.362 4.460 0.000 0.000 0.315 120 C C -0.496 174.502 174.990 0.014 0.000 1.320 120 C CA -1.771 57.255 59.018 0.014 0.000 1.582 120 C CB 1.957 29.704 27.740 0.012 0.000 2.039 120 C HN 0.133 nan 8.230 nan 0.000 0.466 121 R N 1.372 121.878 120.500 0.010 0.000 2.229 121 R HA 0.693 5.033 4.340 0.000 0.000 0.332 121 R C -2.728 173.578 176.300 0.009 0.000 0.989 121 R CA -1.696 54.410 56.100 0.009 0.000 0.842 121 R CB -0.297 30.007 30.300 0.007 0.000 1.119 121 R HN 0.707 nan 8.270 nan 0.000 0.456 122 P HA 0.249 nan 4.420 nan 0.000 0.271 122 P C -2.329 174.977 177.300 0.009 0.000 1.218 122 P CA -0.750 62.355 63.100 0.009 0.000 0.780 122 P CB 0.241 31.944 31.700 0.005 0.000 0.901 123 P HA 0.127 nan 4.420 nan 0.000 0.277 123 P C 0.426 177.733 177.300 0.012 0.000 1.276 123 P CA -0.381 62.727 63.100 0.012 0.000 0.788 123 P CB 0.583 32.292 31.700 0.015 0.000 1.114 124 K N -0.921 119.486 120.400 0.011 0.000 2.365 124 K HA 0.033 4.353 4.320 0.000 0.000 0.197 124 K C 0.693 177.302 176.600 0.015 0.000 1.042 124 K CA 0.045 56.338 56.287 0.011 0.000 0.987 124 K CB -0.148 32.357 32.500 0.010 0.000 0.779 124 K HN 0.015 nan 8.250 nan 0.000 0.484 125 K N 1.036 121.447 120.400 0.018 0.000 2.235 125 K HA -0.268 4.052 4.320 0.000 0.000 0.171 125 K C -0.316 176.296 176.600 0.020 0.000 1.512 125 K CA 1.756 58.056 56.287 0.022 0.000 0.674 125 K CB -0.545 31.973 32.500 0.031 0.000 0.602 125 K HN 0.416 nan 8.250 nan 0.000 0.948 126 R N 1.350 121.864 120.500 0.024 0.000 2.316 126 R HA 0.118 4.458 4.340 0.000 0.000 0.314 126 R C 0.415 176.727 176.300 0.019 0.000 1.069 126 R CA 0.302 56.414 56.100 0.020 0.000 0.959 126 R CB 0.331 30.645 30.300 0.022 0.000 0.987 126 R HN 0.402 nan 8.270 nan 0.000 0.446 127 R N 2.638 123.147 120.500 0.015 0.000 2.362 127 R HA 0.119 4.459 4.340 0.000 0.000 0.227 127 R C 0.331 176.638 176.300 0.012 0.000 0.905 127 R CA -0.124 55.983 56.100 0.013 0.000 1.067 127 R CB 0.581 30.887 30.300 0.010 0.000 1.078 127 R HN 0.363 nan 8.270 nan 0.000 0.516 128 V N 0.000 119.922 119.914 0.013 0.000 2.409 128 V HA 0.000 4.120 4.120 0.000 0.000 0.244 128 V CA 0.000 62.307 62.300 0.011 0.000 1.235 128 V CB 0.000 31.829 31.823 0.011 0.000 1.184 128 V HN 0.000 nan 8.190 nan 0.000 0.556