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 2xvn_1_C DATA FIRST_RESID 29 DATA SEQUENCE SNLAIYWGQX XXXLRLSHFc QETSLDIINI XFINXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXS XXXQIMEDIP IcQAAGKKVL LSIGGXXXXD DATA SEQUENCE QSILSEXXXV AFAXFLWGAF GXXXXXXXXX XXFGDVVVDG FDFDIEXXXG DATA SEQUENCE FGYATMVNTF RXXXXXXXXR KFYLSAAPQc IIPDAQLSDA IFNAAFDFIW DATA SEQUENCE IQYYNXAAcS XKSFXXXXXG TXNFDAWVTV LKXSASKDAK LYVGLXASET DATA SEQUENCE XXXXXYYLTP DEVESLVSTY MDXYPDTFGG IMLWEXXXSE NNQIXXXPYA DATA SEQUENCE DHMKD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 29 S HA 0.000 nan 4.470 nan 0.000 0.327 29 S C 0.000 174.614 174.600 0.023 0.000 1.055 29 S CA 0.000 58.220 58.200 0.033 0.000 1.107 29 S CB 0.000 63.268 63.200 0.114 0.000 0.593 30 N N 0.075 118.769 118.700 -0.010 0.000 2.432 30 N HA 0.661 5.402 4.740 0.002 0.000 0.292 30 N C -1.615 173.984 175.510 0.148 0.000 1.193 30 N CA -0.573 52.528 53.050 0.084 0.000 0.878 30 N CB 1.675 40.255 38.487 0.155 0.000 1.252 30 N HN 0.623 nan 8.380 nan 0.000 0.520 31 L N 1.094 122.365 121.223 0.079 0.000 2.322 31 L HA 0.694 5.035 4.340 0.002 0.000 0.281 31 L C -0.791 176.018 176.870 -0.103 0.000 1.014 31 L CA -0.518 54.342 54.840 0.032 0.000 0.815 31 L CB 1.049 43.103 42.059 -0.009 0.000 1.247 31 L HN 0.647 nan 8.230 nan 0.000 0.421 32 A N 5.590 128.279 122.820 -0.219 0.000 2.401 32 A HA 0.856 5.177 4.320 0.002 0.000 0.310 32 A C -1.284 176.028 177.584 -0.454 0.000 1.075 32 A CA -0.494 51.218 52.037 -0.543 0.000 0.746 32 A CB 1.275 19.544 19.000 -1.219 0.000 1.277 32 A HN 0.761 nan 8.150 nan 0.000 0.425 33 I N -0.082 120.206 120.570 -0.470 0.000 2.894 33 I HA 0.578 4.749 4.170 0.002 0.000 0.302 33 I C -1.895 174.011 176.117 -0.352 0.000 1.188 33 I CA -0.638 60.465 61.300 -0.328 0.000 1.014 33 I CB 1.947 39.780 38.000 -0.279 0.000 1.242 33 I HN 0.657 nan 8.210 nan 0.000 0.430 34 Y N 4.465 124.590 120.300 -0.292 0.000 2.328 34 Y HA 0.435 4.987 4.550 0.003 0.000 0.337 34 Y C -0.999 174.692 175.900 -0.350 0.000 1.008 34 Y CA 0.144 58.099 58.100 -0.241 0.000 1.129 34 Y CB 1.512 39.990 38.460 0.031 0.000 1.185 34 Y HN 0.570 nan 8.280 nan 0.000 0.476 35 W N 2.962 124.042 121.300 -0.366 0.000 2.936 35 W HA 0.623 5.284 4.660 0.003 0.000 0.338 35 W C -0.002 176.341 176.519 -0.293 0.000 1.121 35 W CA -0.504 56.604 57.345 -0.394 0.000 1.209 35 W CB 2.110 31.332 29.460 -0.396 0.000 1.420 35 W HN 0.590 nan 8.180 nan 0.000 0.516 36 G N 1.490 109.746 108.800 -0.907 0.000 4.080 36 G HA2 0.376 4.338 3.960 0.002 0.000 0.219 36 G HA3 0.376 4.338 3.960 0.002 0.000 0.219 36 G C -0.553 173.931 174.900 -0.694 0.000 0.843 36 G CA 0.673 45.259 45.100 -0.857 0.000 0.856 36 G HN 1.158 nan 8.290 nan 0.000 0.616 43 R N 1.448 122.056 120.500 0.181 0.000 2.774 43 R HA 0.189 4.530 4.340 0.002 0.000 0.269 43 R C 0.776 177.069 176.300 -0.011 0.000 1.068 43 R CA -0.585 55.625 56.100 0.183 0.000 1.180 43 R CB 0.739 31.074 30.300 0.058 0.000 1.077 43 R HN 0.542 nan 8.270 nan 0.000 0.513 44 L N 1.993 122.983 121.223 -0.387 0.000 2.046 44 L HA -0.200 4.141 4.340 0.002 0.000 0.208 44 L C 2.488 179.110 176.870 -0.412 0.000 1.077 44 L CA 2.501 56.823 54.840 -0.864 0.000 0.747 44 L CB -0.733 40.531 42.059 -1.325 0.000 0.896 44 L HN 1.007 nan 8.230 nan 0.000 0.432 45 S N -1.588 113.947 115.700 -0.275 0.000 2.407 45 S HA -0.368 4.103 4.470 0.002 0.000 0.235 45 S C 2.133 176.635 174.600 -0.163 0.000 1.036 45 S CA 1.661 59.750 58.200 -0.186 0.000 1.013 45 S CB -0.984 62.141 63.200 -0.125 0.000 0.820 45 S HN 0.761 nan 8.310 nan 0.000 0.476 46 H N 0.833 119.716 119.070 -0.311 0.000 2.395 46 H HA 0.129 4.686 4.556 0.002 0.000 0.299 46 H C 1.297 176.351 175.328 -0.457 0.000 1.070 46 H CA 1.567 57.378 56.048 -0.395 0.000 1.356 46 H CB -0.576 28.889 29.762 -0.495 0.000 1.401 46 H HN 0.532 nan 8.280 nan 0.000 0.524 47 F N -0.702 118.988 119.950 -0.434 0.000 2.456 47 F HA 0.016 4.544 4.527 0.002 0.000 0.298 47 F C 2.536 178.138 175.800 -0.330 0.000 1.104 47 F CA 0.426 58.169 58.000 -0.429 0.000 1.435 47 F CB -0.659 38.114 39.000 -0.378 0.000 1.078 47 F HN 0.230 nan 8.300 nan 0.000 0.546 48 c N -0.298 118.196 118.600 -0.177 0.000 2.422 48 c HA -0.156 4.415 4.570 0.002 0.000 0.286 48 c C 2.284 176.289 174.090 -0.141 0.000 1.412 48 c CA 0.762 56.996 56.329 -0.159 0.000 1.786 48 c CB -1.459 40.950 42.510 -0.167 0.000 1.835 48 c HN 0.485 nan 8.230 nan 0.000 0.533 49 Q N 0.223 119.920 119.800 -0.173 0.000 2.320 49 Q HA 0.097 4.438 4.340 0.002 0.000 0.201 49 Q C 0.327 176.236 176.000 -0.151 0.000 0.910 49 Q CA 0.266 55.981 55.803 -0.147 0.000 0.946 49 Q CB 0.188 28.851 28.738 -0.125 0.000 1.062 49 Q HN 0.646 nan 8.270 nan 0.000 0.503 50 E N 0.561 120.669 120.200 -0.154 0.000 2.081 50 E HA 0.071 4.423 4.350 0.002 0.000 0.281 50 E C 0.242 176.792 176.600 -0.083 0.000 0.986 50 E CA -0.103 56.228 56.400 -0.114 0.000 0.796 50 E CB 1.387 31.039 29.700 -0.080 0.000 1.085 50 E HN 0.179 nan 8.360 nan 0.000 0.398 51 T N 1.550 116.061 114.554 -0.070 0.000 2.580 51 T HA -0.241 4.110 4.350 0.002 0.000 0.265 51 T C 2.018 176.686 174.700 -0.053 0.000 1.063 51 T CA 2.023 64.089 62.100 -0.057 0.000 1.170 51 T CB -0.276 68.564 68.868 -0.047 0.000 0.863 51 T HN 0.573 nan 8.240 nan 0.000 0.418 52 S N 2.280 117.952 115.700 -0.047 0.000 2.413 52 S HA -0.135 4.336 4.470 0.002 0.000 0.237 52 S C 0.895 175.466 174.600 -0.049 0.000 1.044 52 S CA 0.784 58.962 58.200 -0.038 0.000 1.024 52 S CB -1.308 61.875 63.200 -0.029 0.000 0.829 52 S HN 0.506 nan 8.310 nan 0.000 0.475 53 L N 2.020 123.202 121.223 -0.069 0.000 2.367 53 L HA 0.360 4.701 4.340 0.002 0.000 0.275 53 L C 0.684 177.488 176.870 -0.111 0.000 1.129 53 L CA -0.416 54.364 54.840 -0.099 0.000 0.839 53 L CB 0.370 42.355 42.059 -0.123 0.000 1.133 53 L HN 0.007 nan 8.230 nan 0.000 0.453 54 D N 2.699 123.021 120.400 -0.130 0.000 2.431 54 D HA 0.326 4.967 4.640 0.002 0.000 0.227 54 D C 0.327 176.508 176.300 -0.198 0.000 1.030 54 D CA 0.869 54.788 54.000 -0.135 0.000 0.897 54 D CB 1.256 41.994 40.800 -0.104 0.000 1.058 54 D HN 0.338 nan 8.370 nan 0.000 0.500 55 I N 1.406 121.819 120.570 -0.261 0.000 2.571 55 I HA 0.323 4.495 4.170 0.002 0.000 0.289 55 I C -0.989 174.909 176.117 -0.365 0.000 1.115 55 I CA -0.518 60.583 61.300 -0.332 0.000 1.045 55 I CB 2.949 40.673 38.000 -0.460 0.000 1.238 55 I HN -0.324 nan 8.210 nan 0.000 0.424 56 I N 5.463 125.849 120.570 -0.306 0.000 2.447 56 I HA 0.354 4.525 4.170 0.002 0.000 0.287 56 I C -0.835 175.104 176.117 -0.297 0.000 1.023 56 I CA -0.692 60.419 61.300 -0.315 0.000 1.083 56 I CB 1.704 39.554 38.000 -0.249 0.000 1.245 56 I HN 0.490 nan 8.210 nan 0.000 0.434 57 N N 7.431 125.869 118.700 -0.437 0.000 2.426 57 N HA 0.563 5.305 4.740 0.002 0.000 0.275 57 N C -0.396 174.956 175.510 -0.265 0.000 1.019 57 N CA -0.310 52.486 53.050 -0.423 0.000 0.941 57 N CB 2.340 40.264 38.487 -0.939 0.000 1.123 57 N HN 0.454 nan 8.380 nan 0.000 0.486 61 I N 1.930 122.678 120.570 0.297 0.000 3.251 61 I HA -0.215 3.956 4.170 0.002 0.000 0.297 61 I C 1.406 177.649 176.117 0.209 0.000 1.309 61 I CA 0.741 62.175 61.300 0.223 0.000 1.356 61 I CB -2.173 35.930 38.000 0.172 0.000 1.054 61 I HN 0.617 nan 8.210 nan 0.000 0.551 103 I N 0.061 120.530 120.570 -0.168 0.000 2.681 103 I HA 0.192 4.364 4.170 0.002 0.000 0.247 103 I C 2.073 177.903 176.117 -0.477 0.000 1.091 103 I CA 1.350 62.374 61.300 -0.460 0.000 1.442 103 I CB -0.776 36.676 38.000 -0.913 0.000 1.219 103 I HN 0.228 nan 8.210 nan 0.000 0.451 104 M N -0.095 119.315 119.600 -0.317 0.000 2.706 104 M HA -0.160 4.322 4.480 0.002 0.000 0.253 104 M C 1.474 177.710 176.300 -0.107 0.000 1.063 104 M CA 1.861 57.074 55.300 -0.146 0.000 1.067 104 M CB -0.189 32.438 32.600 0.045 0.000 1.423 104 M HN 0.700 nan 8.290 nan 0.000 0.530 105 E N -0.317 119.803 120.200 -0.132 0.000 2.280 105 E HA -0.023 4.328 4.350 0.002 0.000 0.197 105 E C 1.147 177.676 176.600 -0.119 0.000 0.913 105 E CA 0.373 56.719 56.400 -0.091 0.000 0.995 105 E CB -0.205 29.458 29.700 -0.062 0.000 0.991 105 E HN 0.455 nan 8.360 nan 0.000 0.484 106 D N 1.691 121.996 120.400 -0.157 0.000 2.144 106 D HA -0.048 4.593 4.640 0.002 0.000 0.200 106 D C 2.079 178.249 176.300 -0.218 0.000 0.978 106 D CA 0.655 54.539 54.000 -0.194 0.000 0.833 106 D CB -0.138 40.517 40.800 -0.241 0.000 0.961 106 D HN 0.107 nan 8.370 nan 0.000 0.470 107 I N 1.192 121.619 120.570 -0.238 0.000 2.091 107 I HA -0.236 3.935 4.170 0.002 0.000 0.239 107 I C -0.628 175.411 176.117 -0.130 0.000 1.061 107 I CA 1.379 62.559 61.300 -0.199 0.000 1.317 107 I CB -1.532 36.346 38.000 -0.205 0.000 1.031 107 I HN 0.040 nan 8.210 nan 0.000 0.401 108 P HA -0.100 nan 4.420 nan 0.000 0.220 108 P C 1.810 179.068 177.300 -0.070 0.000 1.148 108 P CA 1.381 64.442 63.100 -0.064 0.000 0.803 108 P CB -0.117 31.557 31.700 -0.044 0.000 0.782 109 I N -1.303 119.215 120.570 -0.087 0.000 2.264 109 I HA -0.291 3.881 4.170 0.002 0.000 0.248 109 I C 2.259 178.318 176.117 -0.098 0.000 1.111 109 I CA 1.331 62.577 61.300 -0.089 0.000 1.382 109 I CB -0.859 37.081 38.000 -0.100 0.000 1.060 109 I HN 0.057 nan 8.210 nan 0.000 0.418 110 c N 0.195 118.724 118.600 -0.118 0.000 2.457 110 c HA -0.093 4.478 4.570 0.002 0.000 0.278 110 c C 2.859 176.892 174.090 -0.096 0.000 1.309 110 c CA 0.708 56.963 56.329 -0.123 0.000 1.735 110 c CB -0.801 41.615 42.510 -0.158 0.000 1.992 110 c HN 0.513 nan 8.230 nan 0.000 0.493 111 Q N 0.340 120.092 119.800 -0.080 0.000 2.137 111 Q HA 0.009 4.350 4.340 0.002 0.000 0.198 111 Q C 2.266 178.236 176.000 -0.049 0.000 0.960 111 Q CA 1.386 57.154 55.803 -0.059 0.000 0.847 111 Q CB -0.265 28.446 28.738 -0.046 0.000 0.915 111 Q HN 0.660 nan 8.270 nan 0.000 0.448 112 A N 0.663 123.453 122.820 -0.050 0.000 2.209 112 A HA 0.135 4.456 4.320 0.002 0.000 0.212 112 A C 1.632 179.189 177.584 -0.044 0.000 1.158 112 A CA 1.034 53.047 52.037 -0.041 0.000 0.742 112 A CB -0.116 18.860 19.000 -0.040 0.000 0.790 112 A HN 0.281 nan 8.150 nan 0.000 0.472 113 A N -1.677 121.110 122.820 -0.055 0.000 2.630 113 A HA 0.486 4.807 4.320 0.002 0.000 0.290 113 A C 1.515 179.066 177.584 -0.055 0.000 1.267 113 A CA 0.746 52.749 52.037 -0.056 0.000 0.950 113 A CB -0.944 18.015 19.000 -0.069 0.000 1.144 113 A HN 1.671 nan 8.150 nan 0.000 0.527 114 G N 0.038 108.810 108.800 -0.047 0.000 2.189 114 G HA2 -0.303 3.658 3.960 0.002 0.000 0.267 114 G HA3 -0.303 3.658 3.960 0.002 0.000 0.267 114 G C 0.287 175.152 174.900 -0.059 0.000 0.975 114 G CA 0.903 45.977 45.100 -0.043 0.000 0.644 114 G HN 0.634 nan 8.290 nan 0.000 0.537 115 K N 0.469 120.824 120.400 -0.075 0.000 2.098 115 K HA 0.534 4.855 4.320 0.002 0.000 0.261 115 K C 0.060 176.603 176.600 -0.096 0.000 0.987 115 K CA -0.638 55.589 56.287 -0.099 0.000 0.916 115 K CB 0.857 33.287 32.500 -0.117 0.000 1.039 115 K HN -0.016 nan 8.250 nan 0.000 0.455 116 K N 1.937 122.264 120.400 -0.122 0.000 2.234 116 K HA 0.212 4.534 4.320 0.002 0.000 0.277 116 K C -0.632 175.911 176.600 -0.095 0.000 1.038 116 K CA -0.592 55.639 56.287 -0.094 0.000 0.888 116 K CB 1.341 33.757 32.500 -0.141 0.000 1.091 116 K HN 0.285 nan 8.250 nan 0.000 0.467 117 V N 5.293 125.172 119.914 -0.058 0.000 2.304 117 V HA 0.243 4.365 4.120 0.002 0.000 0.262 117 V C 0.348 176.418 176.094 -0.039 0.000 1.061 117 V CA -0.713 61.546 62.300 -0.068 0.000 0.872 117 V CB -0.137 31.648 31.823 -0.064 0.000 1.077 117 V HN 0.531 nan 8.190 nan 0.000 0.480 118 L N 4.904 126.102 121.223 -0.043 0.000 2.334 118 L HA 0.554 4.896 4.340 0.002 0.000 0.277 118 L C -0.203 176.643 176.870 -0.040 0.000 1.075 118 L CA -0.645 54.188 54.840 -0.012 0.000 0.804 118 L CB 1.620 43.736 42.059 0.094 0.000 1.174 118 L HN 0.511 nan 8.230 nan 0.000 0.438 119 L N 2.072 123.265 121.223 -0.050 0.000 2.275 119 L HA 0.380 4.721 4.340 0.002 0.000 0.288 119 L C 0.087 177.011 176.870 0.089 0.000 1.046 119 L CA 0.400 55.231 54.840 -0.015 0.000 0.805 119 L CB 1.687 43.682 42.059 -0.107 0.000 1.193 119 L HN 0.527 nan 8.230 nan 0.000 0.426 120 S N 5.731 121.489 115.700 0.096 0.000 2.439 120 S HA 0.545 5.017 4.470 0.002 0.000 0.282 120 S C -0.219 174.578 174.600 0.328 0.000 1.170 120 S CA -0.535 57.813 58.200 0.248 0.000 1.054 120 S CB -0.144 63.262 63.200 0.344 0.000 0.956 120 S HN 0.561 nan 8.310 nan 0.000 0.490 121 I N 5.055 125.718 120.570 0.154 0.000 2.361 121 I HA 0.464 4.635 4.170 0.002 0.000 0.282 121 I C 1.106 177.204 176.117 -0.032 0.000 1.075 121 I CA -0.277 61.021 61.300 -0.003 0.000 1.205 121 I CB 1.017 38.812 38.000 -0.342 0.000 1.406 121 I HN 0.856 nan 8.210 nan 0.000 0.481 122 G N 3.227 112.025 108.800 -0.004 0.000 4.211 122 G HA2 0.409 4.370 3.960 0.002 0.000 0.192 122 G HA3 0.409 4.370 3.960 0.002 0.000 0.192 122 G C 0.043 174.667 174.900 -0.459 0.000 0.951 122 G CA 0.308 45.534 45.100 0.210 0.000 0.804 122 G HN 0.738 nan 8.290 nan 0.000 0.489 129 Q N 0.826 120.706 119.800 0.132 0.000 2.569 129 Q HA 0.295 4.636 4.340 0.002 0.000 0.226 129 Q C -0.015 176.105 176.000 0.199 0.000 1.136 129 Q CA -0.311 55.584 55.803 0.154 0.000 0.947 129 Q CB 0.598 29.449 28.738 0.189 0.000 1.218 129 Q HN 0.192 nan 8.270 nan 0.000 0.547 130 S N 1.257 117.054 115.700 0.162 0.000 2.405 130 S HA 0.313 4.785 4.470 0.002 0.000 0.291 130 S C 0.384 175.163 174.600 0.300 0.000 1.137 130 S CA -0.745 57.566 58.200 0.186 0.000 1.061 130 S CB -0.145 63.098 63.200 0.072 0.000 1.001 130 S HN 0.337 nan 8.310 nan 0.000 0.507 131 I N 3.509 124.265 120.570 0.310 0.000 2.845 131 I HA -0.027 4.144 4.170 0.002 0.000 0.290 131 I C 0.741 177.231 176.117 0.622 0.000 1.202 131 I CA 0.163 61.572 61.300 0.182 0.000 1.406 131 I CB -0.798 37.116 38.000 -0.144 0.000 1.383 131 I HN 0.652 nan 8.210 nan 0.000 0.549 132 L N 4.967 126.556 121.223 0.611 0.000 2.741 132 L HA 0.350 4.691 4.340 0.002 0.000 0.237 132 L C 0.462 177.638 176.870 0.510 0.000 1.178 132 L CA -0.040 55.354 54.840 0.922 0.000 0.973 132 L CB -0.810 41.410 42.059 0.268 0.000 1.255 132 L HN 0.745 nan 8.230 nan 0.000 0.498 133 S N -2.224 113.479 115.700 0.005 0.000 2.570 133 S HA 0.642 5.113 4.470 0.002 0.000 0.286 133 S C -0.333 174.123 174.600 -0.241 0.000 1.143 133 S CA -0.246 57.910 58.200 -0.073 0.000 0.921 133 S CB 1.008 64.206 63.200 -0.003 0.000 1.108 133 S HN 0.165 nan 8.310 nan 0.000 0.456 139 A N -0.452 122.323 122.820 -0.075 0.000 2.167 139 A HA 0.352 4.673 4.320 0.002 0.000 0.220 139 A C 0.424 177.882 177.584 -0.210 0.000 1.548 139 A CA 1.614 53.577 52.037 -0.123 0.000 1.583 139 A CB -1.140 17.747 19.000 -0.189 0.000 0.761 139 A HN 0.625 nan 8.150 nan 0.000 0.627 140 F N -1.643 118.272 119.950 -0.058 0.000 1.855 140 F HA 0.442 4.970 4.527 0.002 0.000 0.229 140 F C 1.547 177.159 175.800 -0.312 0.000 1.260 140 F CA -0.131 57.817 58.000 -0.086 0.000 1.277 140 F CB -0.709 38.237 39.000 -0.089 0.000 1.975 140 F HN 0.234 nan 8.300 nan 0.000 0.155 144 L N 0.845 122.315 121.223 0.412 0.000 2.005 144 L HA -0.222 4.119 4.340 0.002 0.000 0.207 144 L C 2.315 179.416 176.870 0.385 0.000 1.072 144 L CA 2.017 57.126 54.840 0.448 0.000 0.744 144 L CB -1.136 41.285 42.059 0.604 0.000 0.895 144 L HN 0.548 nan 8.230 nan 0.000 0.433 145 W N 1.716 123.194 121.300 0.296 0.000 2.285 145 W HA -0.250 4.412 4.660 0.002 0.000 0.290 145 W C 1.753 178.348 176.519 0.127 0.000 1.217 145 W CA 1.822 59.341 57.345 0.290 0.000 1.207 145 W CB -0.289 29.320 29.460 0.249 0.000 1.136 145 W HN 0.251 nan 8.180 nan 0.000 0.546 146 G N 0.138 108.844 108.800 -0.157 0.000 2.473 146 G HA2 -0.059 3.902 3.960 0.002 0.000 0.212 146 G HA3 -0.059 3.902 3.960 0.002 0.000 0.212 146 G C 1.620 176.366 174.900 -0.257 0.000 1.211 146 G CA 1.725 46.659 45.100 -0.277 0.000 0.813 146 G HN 0.372 nan 8.290 nan 0.000 0.541 147 A N 0.940 123.636 122.820 -0.207 0.000 1.953 147 A HA -0.068 4.253 4.320 0.002 0.000 0.212 147 A C 1.668 179.173 177.584 -0.132 0.000 1.250 147 A CA 1.624 53.527 52.037 -0.225 0.000 0.726 147 A CB -1.054 17.759 19.000 -0.312 0.000 0.837 147 A HN 0.308 nan 8.150 nan 0.000 0.481 148 F N 0.768 120.749 119.950 0.052 0.000 2.726 148 F HA 0.400 4.928 4.527 0.002 0.000 0.296 148 F C 1.186 177.010 175.800 0.040 0.000 1.250 148 F CA 0.192 58.254 58.000 0.104 0.000 1.434 148 F CB -0.678 38.497 39.000 0.291 0.000 1.043 148 F HN 0.383 nan 8.300 nan 0.000 0.508 162 G N 1.105 110.019 108.800 0.190 0.000 2.622 162 G HA2 -0.362 3.600 3.960 0.002 0.000 0.307 162 G HA3 -0.362 3.600 3.960 0.002 0.000 0.307 162 G C 0.686 175.647 174.900 0.101 0.000 1.226 162 G CA 0.882 46.054 45.100 0.121 0.000 0.997 162 G HN 0.257 nan 8.290 nan 0.000 0.551 163 D N 0.617 121.070 120.400 0.089 0.000 2.349 163 D HA 0.201 4.843 4.640 0.002 0.000 0.224 163 D C 1.311 177.671 176.300 0.100 0.000 1.029 163 D CA 0.401 54.443 54.000 0.070 0.000 0.879 163 D CB 0.008 40.836 40.800 0.047 0.000 0.906 163 D HN 0.345 nan 8.370 nan 0.000 0.528 164 V N 2.016 122.028 119.914 0.164 0.000 2.416 164 V HA -0.061 4.061 4.120 0.002 0.000 0.260 164 V C 0.857 177.089 176.094 0.230 0.000 1.018 164 V CA 0.121 62.544 62.300 0.205 0.000 1.120 164 V CB 0.771 32.787 31.823 0.321 0.000 1.081 164 V HN -0.088 nan 8.190 nan 0.000 0.474 165 V N 8.393 128.401 119.914 0.157 0.000 2.306 165 V HA 0.224 4.346 4.120 0.002 0.000 0.286 165 V C 0.619 176.833 176.094 0.200 0.000 1.404 165 V CA -0.231 62.174 62.300 0.176 0.000 1.467 165 V CB 0.844 32.753 31.823 0.143 0.000 1.459 165 V HN 0.810 nan 8.190 nan 0.000 0.518 166 V N 2.439 122.475 119.914 0.204 0.000 3.136 166 V HA -0.137 3.984 4.120 0.002 0.000 0.256 166 V C 1.119 177.321 176.094 0.179 0.000 1.631 166 V CA 1.454 63.837 62.300 0.139 0.000 1.553 166 V CB 0.235 32.112 31.823 0.090 0.000 0.980 166 V HN 0.742 nan 8.190 nan 0.000 0.536 167 D N 2.356 122.808 120.400 0.088 0.000 2.360 167 D HA 0.400 5.042 4.640 0.002 0.000 0.210 167 D C 0.780 177.245 176.300 0.274 0.000 1.047 167 D CA 1.259 55.349 54.000 0.151 0.000 0.854 167 D CB 1.054 41.932 40.800 0.130 0.000 0.936 167 D HN 1.214 nan 8.370 nan 0.000 0.514 168 G N 0.202 108.939 108.800 -0.105 0.000 2.356 168 G HA2 0.253 4.214 3.960 0.002 0.000 0.266 168 G HA3 0.253 4.214 3.960 0.002 0.000 0.266 168 G C -1.845 172.485 174.900 -0.950 0.000 1.312 168 G CA -0.999 43.816 45.100 -0.475 0.000 0.922 168 G HN 0.044 nan 8.290 nan 0.000 0.480 169 F N 0.161 120.152 119.950 0.068 0.000 2.599 169 F HA 0.705 5.233 4.527 0.002 0.000 0.311 169 F C -0.554 175.388 175.800 0.238 0.000 1.076 169 F CA -0.734 57.304 58.000 0.064 0.000 0.937 169 F CB 2.723 41.678 39.000 -0.074 0.000 1.282 169 F HN 0.582 nan 8.300 nan 0.000 0.460 170 D N 0.550 121.168 120.400 0.364 0.000 2.646 170 D HA 0.533 5.175 4.640 0.002 0.000 0.245 170 D C -1.790 174.709 176.300 0.331 0.000 1.099 170 D CA -0.238 54.017 54.000 0.426 0.000 0.849 170 D CB 1.235 42.268 40.800 0.388 0.000 1.448 170 D HN 0.283 nan 8.370 nan 0.000 0.489 171 F N 2.400 122.496 119.950 0.243 0.000 2.347 171 F HA 0.272 4.800 4.527 0.002 0.000 0.366 171 F C 0.000 175.841 175.800 0.068 0.000 1.107 171 F CA -0.787 57.294 58.000 0.135 0.000 1.058 171 F CB 1.574 40.659 39.000 0.142 0.000 1.236 171 F HN 0.256 nan 8.300 nan 0.000 0.456 172 D N 4.416 124.910 120.400 0.157 0.000 2.795 172 D HA 0.229 4.870 4.640 0.002 0.000 0.335 172 D C -0.736 175.488 176.300 -0.127 0.000 1.262 172 D CA -0.173 53.867 54.000 0.067 0.000 0.885 172 D CB 0.086 41.006 40.800 0.200 0.000 1.047 172 D HN 0.046 nan 8.370 nan 0.000 0.500 173 I N 1.932 122.409 120.570 -0.155 0.000 2.371 173 I HA 0.331 4.502 4.170 0.002 0.000 0.290 173 I C 0.834 176.846 176.117 -0.176 0.000 1.028 173 I CA -0.281 60.884 61.300 -0.225 0.000 1.345 173 I CB 0.604 38.327 38.000 -0.462 0.000 1.407 173 I HN 0.219 nan 8.210 nan 0.000 0.501 179 F N 1.389 121.330 119.950 -0.014 0.000 2.348 179 F HA 0.675 5.203 4.527 0.002 0.000 0.308 179 F C 1.404 177.042 175.800 -0.270 0.000 1.175 179 F CA -0.479 57.474 58.000 -0.078 0.000 1.080 179 F CB 0.490 39.453 39.000 -0.062 0.000 1.341 179 F HN 1.994 nan 8.300 nan 0.000 0.518 180 G N 0.657 109.089 108.800 -0.613 0.000 3.909 180 G HA2 -0.405 3.556 3.960 0.002 0.000 0.218 180 G HA3 -0.405 3.556 3.960 0.002 0.000 0.218 180 G C 1.030 175.744 174.900 -0.310 0.000 1.404 180 G CA 0.479 45.139 45.100 -0.733 0.000 0.905 180 G HN 0.766 nan 8.290 nan 0.000 0.589 181 Y N 1.544 121.913 120.300 0.116 0.000 2.241 181 Y HA 0.179 4.730 4.550 0.002 0.000 0.286 181 Y C 3.229 179.080 175.900 -0.082 0.000 1.166 181 Y CA 2.024 60.194 58.100 0.116 0.000 1.203 181 Y CB -1.056 37.524 38.460 0.200 0.000 0.977 181 Y HN 0.610 nan 8.280 nan 0.000 0.529 182 A N 0.332 123.175 122.820 0.039 0.000 1.825 182 A HA -0.199 4.122 4.320 0.002 0.000 0.214 182 A C 2.475 179.990 177.584 -0.114 0.000 1.206 182 A CA 2.657 54.661 52.037 -0.054 0.000 0.609 182 A CB -1.510 17.483 19.000 -0.011 0.000 0.851 182 A HN 0.492 nan 8.150 nan 0.000 0.445 183 T N -1.744 112.734 114.554 -0.128 0.000 2.653 183 T HA -0.312 4.040 4.350 0.002 0.000 0.268 183 T C 1.898 176.516 174.700 -0.135 0.000 1.035 183 T CA 2.189 64.200 62.100 -0.148 0.000 1.154 183 T CB -0.640 68.109 68.868 -0.198 0.000 0.862 183 T HN 0.317 nan 8.240 nan 0.000 0.441 184 M N 0.458 120.002 119.600 -0.093 0.000 2.106 184 M HA -0.098 4.383 4.480 0.002 0.000 0.259 184 M C 2.541 178.842 176.300 0.002 0.000 1.068 184 M CA 1.695 56.977 55.300 -0.029 0.000 1.100 184 M CB -0.519 32.210 32.600 0.216 0.000 1.351 184 M HN 0.221 nan 8.290 nan 0.000 0.404 185 V N 0.470 120.370 119.914 -0.023 0.000 2.427 185 V HA -0.238 3.884 4.120 0.002 0.000 0.248 185 V C 1.941 178.005 176.094 -0.050 0.000 1.051 185 V CA 1.494 63.766 62.300 -0.048 0.000 1.048 185 V CB -0.872 30.666 31.823 -0.476 0.000 0.666 185 V HN 0.479 nan 8.190 nan 0.000 0.456 186 N N 0.120 118.747 118.700 -0.121 0.000 2.166 186 N HA -0.127 4.614 4.740 0.002 0.000 0.186 186 N C 1.873 177.322 175.510 -0.102 0.000 1.019 186 N CA 2.018 54.993 53.050 -0.125 0.000 0.856 186 N CB -0.222 38.188 38.487 -0.129 0.000 0.993 186 N HN 0.456 nan 8.380 nan 0.000 0.426 187 T N 0.808 115.291 114.554 -0.118 0.000 2.901 187 T HA 0.060 4.411 4.350 0.002 0.000 0.252 187 T C 1.463 176.092 174.700 -0.118 0.000 1.035 187 T CA -0.116 61.903 62.100 -0.136 0.000 1.142 187 T CB -0.239 68.531 68.868 -0.164 0.000 0.869 187 T HN -0.032 nan 8.240 nan 0.000 0.442 188 F N 2.556 122.392 119.950 -0.189 0.000 2.076 188 F HA -0.261 4.268 4.527 0.002 0.000 0.285 188 F C 1.680 177.290 175.800 -0.317 0.000 1.083 188 F CA 1.273 59.127 58.000 -0.242 0.000 1.294 188 F CB -0.860 38.083 39.000 -0.096 0.000 0.947 188 F HN 0.055 nan 8.300 nan 0.000 0.501 199 K N 3.730 124.013 120.400 -0.195 0.000 2.361 199 K HA 0.109 4.431 4.320 0.002 0.000 0.283 199 K C -0.731 175.490 176.600 -0.632 0.000 1.078 199 K CA 0.575 56.654 56.287 -0.348 0.000 1.041 199 K CB 0.138 32.528 32.500 -0.184 0.000 0.932 199 K HN 0.172 nan 8.250 nan 0.000 0.462 200 F N 1.949 121.643 119.950 -0.428 0.000 2.461 200 F HA 0.465 4.994 4.527 0.002 0.000 0.332 200 F C -0.166 175.155 175.800 -0.797 0.000 1.073 200 F CA -0.468 57.297 58.000 -0.391 0.000 1.017 200 F CB 0.888 39.842 39.000 -0.077 0.000 1.301 200 F HN 0.292 nan 8.300 nan 0.000 0.492 201 Y N 0.589 121.011 120.300 0.203 0.000 2.519 201 Y HA 0.642 5.193 4.550 0.002 0.000 0.336 201 Y C -1.185 174.749 175.900 0.057 0.000 1.089 201 Y CA -1.069 57.067 58.100 0.061 0.000 1.025 201 Y CB 1.557 40.126 38.460 0.181 0.000 1.318 201 Y HN 0.237 nan 8.280 nan 0.000 0.452 202 L N 2.477 123.791 121.223 0.151 0.000 2.371 202 L HA 0.923 5.265 4.340 0.002 0.000 0.262 202 L C -0.626 176.404 176.870 0.266 0.000 1.006 202 L CA -0.586 54.392 54.840 0.230 0.000 0.818 202 L CB 2.533 44.675 42.059 0.137 0.000 1.354 202 L HN 0.734 nan 8.230 nan 0.000 0.415 203 S N 0.370 116.319 115.700 0.414 0.000 2.570 203 S HA 0.955 5.426 4.470 0.002 0.000 0.270 203 S C -1.081 173.453 174.600 -0.110 0.000 1.149 203 S CA -0.647 57.558 58.200 0.010 0.000 0.837 203 S CB 1.942 64.943 63.200 -0.332 0.000 1.124 203 S HN 0.850 nan 8.310 nan 0.000 0.465 204 A N 0.337 122.684 122.820 -0.790 0.000 2.384 204 A HA 0.966 5.287 4.320 0.002 0.000 0.312 204 A C -0.090 177.246 177.584 -0.414 0.000 1.113 204 A CA -0.662 50.970 52.037 -0.676 0.000 0.779 204 A CB 1.414 19.620 19.000 -1.324 0.000 1.307 204 A HN 2.032 nan 8.150 nan 0.000 0.436 205 A N 1.940 124.696 122.820 -0.107 0.000 3.214 205 A HA 0.629 4.950 4.320 0.002 0.000 0.304 205 A C -2.624 174.885 177.584 -0.125 0.000 0.969 205 A CA -1.289 50.785 52.037 0.062 0.000 0.986 205 A CB -0.217 19.016 19.000 0.388 0.000 1.073 205 A HN 0.544 nan 8.150 nan 0.000 0.487 206 P HA 0.132 nan 4.420 nan 0.000 0.271 206 P C -0.338 176.774 177.300 -0.314 0.000 1.233 206 P CA 0.245 63.198 63.100 -0.245 0.000 0.789 206 P CB 0.671 32.221 31.700 -0.250 0.000 0.951 207 Q N -0.430 119.236 119.800 -0.224 0.000 2.180 207 Q HA 0.224 4.565 4.340 0.002 0.000 0.241 207 Q C 1.520 177.430 176.000 -0.150 0.000 0.970 207 Q CA -0.687 54.956 55.803 -0.266 0.000 0.919 207 Q CB 0.674 29.292 28.738 -0.200 0.000 1.222 207 Q HN 0.556 nan 8.270 nan 0.000 0.482 208 c N -1.129 117.366 118.600 -0.175 0.000 2.450 208 c HA 0.178 4.750 4.570 0.002 0.000 0.279 208 c C 1.162 175.425 174.090 0.289 0.000 1.335 208 c CA -0.449 55.890 56.329 0.016 0.000 1.749 208 c CB -0.789 41.667 42.510 -0.091 0.000 1.963 208 c HN 0.613 nan 8.230 nan 0.000 0.501 209 I N 2.324 122.975 120.570 0.135 0.000 2.752 209 I HA 0.101 4.273 4.170 0.002 0.000 0.289 209 I C 0.072 176.208 176.117 0.032 0.000 1.197 209 I CA 0.777 62.123 61.300 0.077 0.000 1.432 209 I CB 0.119 38.138 38.000 0.032 0.000 1.359 209 I HN 0.245 nan 8.210 nan 0.000 0.571 210 I N 7.778 128.286 120.570 -0.104 0.000 2.377 210 I HA 0.323 4.494 4.170 0.002 0.000 0.293 210 I C -1.743 174.276 176.117 -0.163 0.000 0.987 210 I CA -1.822 59.312 61.300 -0.277 0.000 1.185 210 I CB 1.272 38.953 38.000 -0.532 0.000 1.341 210 I HN 0.476 nan 8.210 nan 0.000 0.455 211 P HA 0.151 nan 4.420 nan 0.000 0.279 211 P C -1.054 176.216 177.300 -0.049 0.000 1.239 211 P CA -0.322 62.694 63.100 -0.140 0.000 0.789 211 P CB 0.965 32.603 31.700 -0.103 0.000 0.933 212 D N 1.203 121.611 120.400 0.012 0.000 2.383 212 D HA 0.268 4.909 4.640 0.002 0.000 0.252 212 D C 1.254 177.585 176.300 0.051 0.000 1.166 212 D CA -0.216 53.831 54.000 0.078 0.000 0.879 212 D CB 0.814 41.721 40.800 0.179 0.000 1.164 212 D HN 0.340 nan 8.370 nan 0.000 0.462 213 A N 3.545 126.384 122.820 0.032 0.000 1.929 213 A HA -0.145 4.177 4.320 0.002 0.000 0.216 213 A C 1.945 179.568 177.584 0.067 0.000 1.176 213 A CA 0.904 52.961 52.037 0.034 0.000 0.628 213 A CB -0.320 18.689 19.000 0.015 0.000 0.816 213 A HN 0.597 nan 8.150 nan 0.000 0.444 214 Q N -0.676 119.159 119.800 0.059 0.000 2.083 214 Q HA 0.120 4.461 4.340 0.002 0.000 0.198 214 Q C 1.590 177.657 176.000 0.111 0.000 0.969 214 Q CA 1.444 57.295 55.803 0.079 0.000 0.838 214 Q CB -0.087 28.642 28.738 -0.014 0.000 0.900 214 Q HN 0.649 nan 8.270 nan 0.000 0.436 215 L N -1.717 119.557 121.223 0.086 0.000 2.993 215 L HA 0.195 4.536 4.340 0.002 0.000 0.264 215 L C 1.731 178.696 176.870 0.159 0.000 1.154 215 L CA -0.005 54.899 54.840 0.107 0.000 0.972 215 L CB 0.289 42.345 42.059 -0.005 0.000 1.373 215 L HN -0.026 nan 8.230 nan 0.000 0.564 216 S N 0.710 116.496 115.700 0.144 0.000 2.390 216 S HA -0.317 4.154 4.470 0.002 0.000 0.234 216 S C 1.603 176.306 174.600 0.172 0.000 1.063 216 S CA 2.438 60.716 58.200 0.130 0.000 1.108 216 S CB -0.226 63.003 63.200 0.047 0.000 0.975 216 S HN 0.529 nan 8.310 nan 0.000 0.442 217 D N 0.922 121.425 120.400 0.171 0.000 2.097 217 D HA -0.040 4.602 4.640 0.002 0.000 0.195 217 D C 2.095 178.532 176.300 0.229 0.000 0.989 217 D CA 1.435 55.552 54.000 0.195 0.000 0.827 217 D CB -0.503 40.402 40.800 0.176 0.000 0.966 217 D HN 0.320 nan 8.370 nan 0.000 0.456 218 A N 0.721 123.692 122.820 0.252 0.000 1.917 218 A HA -0.171 4.150 4.320 0.002 0.000 0.219 218 A C 2.636 180.420 177.584 0.335 0.000 1.182 218 A CA 1.554 53.746 52.037 0.259 0.000 0.633 218 A CB -0.844 18.364 19.000 0.347 0.000 0.819 218 A HN 0.402 nan 8.150 nan 0.000 0.448 219 I N -2.383 118.438 120.570 0.418 0.000 2.252 219 I HA -0.196 3.975 4.170 0.002 0.000 0.245 219 I C 2.377 178.666 176.117 0.287 0.000 1.102 219 I CA 1.548 63.108 61.300 0.433 0.000 1.385 219 I CB -0.339 37.834 38.000 0.289 0.000 1.064 219 I HN 0.438 nan 8.210 nan 0.000 0.414 220 F N 1.989 122.011 119.950 0.120 0.000 2.113 220 F HA -0.142 4.387 4.527 0.002 0.000 0.297 220 F C 2.172 177.990 175.800 0.031 0.000 1.103 220 F CA 1.616 59.653 58.000 0.061 0.000 1.248 220 F CB -0.106 38.916 39.000 0.036 0.000 0.999 220 F HN 0.060 nan 8.300 nan 0.000 0.475 221 N N -0.033 118.713 118.700 0.077 0.000 2.299 221 N HA 0.241 4.982 4.740 0.002 0.000 0.187 221 N C -0.089 175.351 175.510 -0.116 0.000 1.099 221 N CA 0.731 53.756 53.050 -0.043 0.000 0.867 221 N CB 0.600 39.136 38.487 0.082 0.000 0.974 221 N HN 0.228 nan 8.380 nan 0.000 0.477 222 A N 0.009 122.743 122.820 -0.143 0.000 2.485 222 A HA 0.820 5.141 4.320 0.002 0.000 0.292 222 A C -1.123 176.237 177.584 -0.373 0.000 1.147 222 A CA -0.684 51.191 52.037 -0.270 0.000 0.750 222 A CB 1.303 20.102 19.000 -0.335 0.000 1.331 222 A HN 0.058 nan 8.150 nan 0.000 0.419 223 A N 0.415 122.980 122.820 -0.425 0.000 2.276 223 A HA 0.701 5.022 4.320 0.002 0.000 0.300 223 A C -1.061 176.211 177.584 -0.520 0.000 1.235 223 A CA -0.151 51.675 52.037 -0.351 0.000 0.867 223 A CB -0.409 18.454 19.000 -0.228 0.000 1.137 223 A HN 0.607 nan 8.150 nan 0.000 0.527 224 F N 1.105 120.967 119.950 -0.147 0.000 2.480 224 F HA 0.302 4.831 4.527 0.002 0.000 0.329 224 F C 1.060 176.713 175.800 -0.245 0.000 1.091 224 F CA -0.599 57.287 58.000 -0.190 0.000 0.972 224 F CB 1.804 40.683 39.000 -0.201 0.000 1.150 224 F HN 0.701 nan 8.300 nan 0.000 0.467 225 D N 1.762 122.056 120.400 -0.178 0.000 2.103 225 D HA -0.083 4.558 4.640 0.002 0.000 0.199 225 D C -0.124 175.763 176.300 -0.688 0.000 0.978 225 D CA 1.818 55.490 54.000 -0.546 0.000 0.829 225 D CB 0.133 40.417 40.800 -0.861 0.000 0.981 225 D HN 0.132 nan 8.370 nan 0.000 0.464 226 F N -0.091 119.772 119.950 -0.145 0.000 2.551 226 F HA 0.514 5.042 4.527 0.002 0.000 0.316 226 F C -0.013 175.367 175.800 -0.701 0.000 1.089 226 F CA -0.962 56.774 58.000 -0.440 0.000 0.915 226 F CB 1.813 40.251 39.000 -0.937 0.000 1.186 226 F HN -0.315 nan 8.300 nan 0.000 0.456 227 I N 2.150 122.484 120.570 -0.392 0.000 2.468 227 I HA 0.291 4.463 4.170 0.002 0.000 0.285 227 I C -1.770 174.150 176.117 -0.328 0.000 1.039 227 I CA -0.634 60.338 61.300 -0.547 0.000 1.074 227 I CB 1.495 39.266 38.000 -0.382 0.000 1.228 227 I HN 0.608 nan 8.210 nan 0.000 0.436 228 W N 7.216 128.417 121.300 -0.165 0.000 2.318 228 W HA 0.676 5.337 4.660 0.002 0.000 0.315 228 W C -0.744 175.616 176.519 -0.265 0.000 1.033 228 W CA -0.929 56.337 57.345 -0.131 0.000 1.275 228 W CB 0.044 29.462 29.460 -0.071 0.000 1.250 228 W HN 0.155 nan 8.180 nan 0.000 0.421 229 I N 3.783 124.232 120.570 -0.201 0.000 2.396 229 I HA 0.029 4.201 4.170 0.002 0.000 0.289 229 I C 0.608 176.504 176.117 -0.369 0.000 1.056 229 I CA -0.395 60.572 61.300 -0.555 0.000 1.365 229 I CB 0.610 37.980 38.000 -1.050 0.000 1.407 229 I HN 0.411 nan 8.210 nan 0.000 0.509 230 Q N 6.180 125.741 119.800 -0.399 0.000 2.381 230 Q HA 0.084 4.425 4.340 0.002 0.000 0.243 230 Q C -0.930 174.742 176.000 -0.546 0.000 1.154 230 Q CA -0.098 55.438 55.803 -0.445 0.000 0.899 230 Q CB 0.203 28.524 28.738 -0.694 0.000 1.396 230 Q HN 0.518 nan 8.270 nan 0.000 0.485 231 Y N 3.357 123.625 120.300 -0.054 0.000 2.930 231 Y HA 0.072 4.623 4.550 0.002 0.000 0.386 231 Y C -0.873 175.192 175.900 0.275 0.000 1.185 231 Y CA -0.389 57.742 58.100 0.052 0.000 1.922 231 Y CB -0.514 37.985 38.460 0.065 0.000 2.006 231 Y HN 0.373 nan 8.280 nan 0.000 0.431 232 Y N -2.471 117.986 120.300 0.261 0.000 2.521 232 Y HA 0.505 5.056 4.550 0.002 0.000 0.326 232 Y C -0.531 175.487 175.900 0.197 0.000 1.176 232 Y CA -2.455 55.916 58.100 0.451 0.000 1.079 232 Y CB 0.534 39.227 38.460 0.388 0.000 1.341 232 Y HN 0.114 nan 8.280 nan 0.000 0.456 236 A N -0.136 122.752 122.820 0.114 0.000 2.433 236 A HA -0.471 3.850 4.320 0.002 0.000 0.272 236 A C 2.067 179.724 177.584 0.121 0.000 3.197 236 A CA 4.055 56.152 52.037 0.100 0.000 1.025 236 A CB -2.178 16.871 19.000 0.082 0.000 0.472 236 A HN 2.219 nan 8.150 nan 0.000 0.422 237 c N -2.037 116.650 118.600 0.145 0.000 3.385 237 c HA 0.604 5.175 4.570 0.002 0.000 0.288 237 c C 1.340 175.547 174.090 0.195 0.000 1.429 237 c CA -0.043 56.388 56.329 0.170 0.000 1.778 237 c CB -1.751 40.878 42.510 0.199 0.000 2.503 237 c HN 1.051 nan 8.230 nan 0.000 0.646 241 S N 1.807 117.346 115.700 -0.268 0.000 4.069 241 S HA 0.475 4.947 4.470 0.002 0.000 0.192 241 S C -0.110 174.547 174.600 0.094 0.000 1.441 241 S CA -0.284 57.876 58.200 -0.066 0.000 0.994 241 S CB -1.134 62.045 63.200 -0.036 0.000 1.456 241 S HN 0.300 nan 8.310 nan 0.000 0.458 252 F N 0.331 120.295 119.950 0.023 0.000 2.293 252 F HA 0.086 4.614 4.527 0.002 0.000 0.300 252 F C 1.828 177.717 175.800 0.148 0.000 1.086 252 F CA 1.618 59.663 58.000 0.075 0.000 1.375 252 F CB -0.848 37.950 39.000 -0.338 0.000 1.045 252 F HN 0.234 nan 8.300 nan 0.000 0.516 253 D N 0.515 121.058 120.400 0.239 0.000 2.104 253 D HA -0.008 4.633 4.640 0.002 0.000 0.194 253 D C 2.355 178.771 176.300 0.193 0.000 0.994 253 D CA 1.684 55.905 54.000 0.368 0.000 0.830 253 D CB -0.407 40.644 40.800 0.418 0.000 0.959 253 D HN 0.439 nan 8.370 nan 0.000 0.452 254 A N -0.345 122.560 122.820 0.141 0.000 2.015 254 A HA -0.106 4.216 4.320 0.002 0.000 0.219 254 A C 1.774 179.338 177.584 -0.033 0.000 1.163 254 A CA 0.770 52.823 52.037 0.027 0.000 0.646 254 A CB -0.955 18.019 19.000 -0.042 0.000 0.806 254 A HN 0.342 nan 8.150 nan 0.000 0.448 255 W N -0.594 120.696 121.300 -0.016 0.000 2.418 255 W HA -0.075 4.586 4.660 0.002 0.000 0.292 255 W C 2.248 178.720 176.519 -0.078 0.000 1.213 255 W CA 1.211 58.530 57.345 -0.044 0.000 1.283 255 W CB -0.219 29.212 29.460 -0.049 0.000 1.119 255 W HN 0.113 nan 8.180 nan 0.000 0.542 256 V N -0.104 119.848 119.914 0.064 0.000 2.332 256 V HA -0.332 3.789 4.120 0.002 0.000 0.248 256 V C 2.078 178.173 176.094 0.001 0.000 1.055 256 V CA 2.397 64.641 62.300 -0.092 0.000 1.038 256 V CB -1.245 30.269 31.823 -0.516 0.000 0.651 256 V HN 0.166 nan 8.190 nan 0.000 0.450 257 T N -0.871 113.698 114.554 0.025 0.000 2.821 257 T HA -0.133 4.219 4.350 0.002 0.000 0.267 257 T C 1.826 176.548 174.700 0.037 0.000 1.046 257 T CA 1.424 63.551 62.100 0.045 0.000 1.139 257 T CB -0.107 68.790 68.868 0.047 0.000 0.871 257 T HN 0.258 nan 8.240 nan 0.000 0.454 258 V N 1.586 121.507 119.914 0.011 0.000 3.141 258 V HA 0.084 4.205 4.120 0.002 0.000 0.265 258 V C 1.593 177.748 176.094 0.101 0.000 1.126 258 V CA 1.090 63.388 62.300 -0.004 0.000 1.141 258 V CB -0.400 31.305 31.823 -0.197 0.000 0.743 258 V HN 0.500 nan 8.190 nan 0.000 0.492 259 L N -1.603 119.691 121.223 0.118 0.000 2.693 259 L HA 0.277 4.619 4.340 0.002 0.000 0.235 259 L C 1.113 178.032 176.870 0.082 0.000 1.127 259 L CA -0.014 54.901 54.840 0.127 0.000 0.914 259 L CB -0.442 41.699 42.059 0.136 0.000 1.193 259 L HN 0.114 nan 8.230 nan 0.000 0.502 263 A N 1.587 124.169 122.820 -0.398 0.000 2.032 263 A HA 0.062 4.384 4.320 0.002 0.000 0.221 263 A C 1.741 179.247 177.584 -0.130 0.000 1.165 263 A CA 2.090 53.976 52.037 -0.253 0.000 0.645 263 A CB -1.047 17.789 19.000 -0.274 0.000 0.807 263 A HN 1.203 nan 8.150 nan 0.000 0.453 264 S N -0.388 115.280 115.700 -0.054 0.000 2.679 264 S HA 0.057 4.528 4.470 0.002 0.000 0.233 264 S C 1.544 176.156 174.600 0.020 0.000 0.951 264 S CA 0.385 58.597 58.200 0.021 0.000 0.973 264 S CB -0.078 63.218 63.200 0.159 0.000 0.778 264 S HN 0.816 nan 8.310 nan 0.000 0.477 265 K N 1.632 122.027 120.400 -0.009 0.000 2.074 265 K HA -0.168 4.153 4.320 0.002 0.000 0.209 265 K C 0.103 176.712 176.600 0.014 0.000 1.048 265 K CA 1.713 58.004 56.287 0.007 0.000 0.926 265 K CB -0.250 32.246 32.500 -0.007 0.000 0.713 265 K HN 0.103 nan 8.250 nan 0.000 0.444 266 D N 1.416 121.816 120.400 0.001 0.000 2.413 266 D HA 0.168 4.810 4.640 0.002 0.000 0.237 266 D C -0.341 175.964 176.300 0.008 0.000 1.171 266 D CA 0.231 54.236 54.000 0.007 0.000 0.839 266 D CB 0.414 41.211 40.800 -0.005 0.000 0.950 266 D HN 0.408 nan 8.370 nan 0.000 0.499 267 A N 0.715 123.545 122.820 0.017 0.000 2.327 267 A HA 0.277 4.598 4.320 0.002 0.000 0.283 267 A C 0.588 178.200 177.584 0.048 0.000 1.127 267 A CA -0.505 51.542 52.037 0.017 0.000 0.810 267 A CB 1.028 20.046 19.000 0.030 0.000 1.066 267 A HN -0.155 nan 8.150 nan 0.000 0.492 268 K N 1.634 122.096 120.400 0.103 0.000 2.312 268 K HA 0.213 4.534 4.320 0.002 0.000 0.287 268 K C -0.980 175.710 176.600 0.149 0.000 1.062 268 K CA -0.316 56.061 56.287 0.150 0.000 0.934 268 K CB 1.103 33.784 32.500 0.302 0.000 1.027 268 K HN 0.534 nan 8.250 nan 0.000 0.478 269 L N 5.114 126.335 121.223 -0.004 0.000 2.260 269 L HA 0.250 4.591 4.340 0.002 0.000 0.289 269 L C -1.151 175.600 176.870 -0.198 0.000 1.057 269 L CA -0.240 54.570 54.840 -0.050 0.000 0.811 269 L CB 0.065 42.070 42.059 -0.089 0.000 1.184 269 L HN 0.329 nan 8.230 nan 0.000 0.429 270 Y N 3.543 123.740 120.300 -0.170 0.000 2.352 270 Y HA 0.450 5.001 4.550 0.002 0.000 0.326 270 Y C 0.174 175.978 175.900 -0.158 0.000 1.166 270 Y CA -0.704 57.286 58.100 -0.184 0.000 1.182 270 Y CB 1.546 40.103 38.460 0.162 0.000 1.216 270 Y HN 0.249 nan 8.280 nan 0.000 0.474 271 V N 2.647 122.524 119.914 -0.062 0.000 2.389 271 V HA 0.308 4.429 4.120 0.002 0.000 0.264 271 V C 0.553 176.794 176.094 0.245 0.000 1.049 271 V CA -0.529 61.875 62.300 0.172 0.000 0.932 271 V CB 0.474 32.421 31.823 0.206 0.000 1.011 271 V HN 0.948 nan 8.190 nan 0.000 0.475 272 G N 5.929 114.908 108.800 0.298 0.000 2.807 272 G HA2 0.488 4.449 3.960 0.002 0.000 0.316 272 G HA3 0.488 4.449 3.960 0.002 0.000 0.316 272 G C -0.361 174.794 174.900 0.424 0.000 0.900 272 G CA -0.259 45.028 45.100 0.310 0.000 1.499 272 G HN 0.543 nan 8.290 nan 0.000 0.484 276 S N -0.733 114.905 115.700 -0.103 0.000 2.599 276 S HA 0.520 4.992 4.470 0.002 0.000 0.294 276 S C 0.233 174.817 174.600 -0.027 0.000 1.094 276 S CA 0.005 58.153 58.200 -0.086 0.000 0.931 276 S CB 1.451 64.608 63.200 -0.072 0.000 1.093 276 S HN 0.306 nan 8.310 nan 0.000 0.488 277 E N 1.166 121.343 120.200 -0.039 0.000 2.072 277 E HA -0.019 4.332 4.350 0.002 0.000 0.191 277 E C 1.049 177.671 176.600 0.036 0.000 0.985 277 E CA 1.213 57.620 56.400 0.013 0.000 0.801 277 E CB -0.625 29.072 29.700 -0.005 0.000 0.750 277 E HN 0.831 nan 8.360 nan 0.000 0.452 285 Y N 4.248 124.710 120.300 0.270 0.000 2.737 285 Y HA 0.355 4.906 4.550 0.002 0.000 0.350 285 Y C 0.945 176.947 175.900 0.168 0.000 0.728 285 Y CA 1.383 59.595 58.100 0.186 0.000 1.450 285 Y CB 0.053 38.598 38.460 0.142 0.000 1.258 285 Y HN 0.718 nan 8.280 nan 0.000 0.706 286 L N 2.044 122.484 121.223 -1.305 0.000 2.445 286 L HA -0.152 4.190 4.340 0.002 0.000 0.598 286 L C -0.974 175.447 176.870 -0.749 0.000 1.000 286 L CA 1.320 55.626 54.840 -0.891 0.000 1.297 286 L CB -1.783 40.124 42.059 -0.254 0.000 1.925 286 L HN 1.195 nan 8.230 nan 0.000 0.950 287 T N 0.473 114.654 114.554 -0.622 0.000 2.891 287 T HA 0.128 4.480 4.350 0.002 0.000 0.317 287 T C -2.617 172.211 174.700 0.213 0.000 1.838 287 T CA -0.411 61.422 62.100 -0.444 0.000 1.018 287 T CB 0.841 69.527 68.868 -0.304 0.000 1.941 287 T HN 0.118 nan 8.240 nan 0.000 0.534 288 P HA 0.073 nan 4.420 nan 0.000 0.222 288 P C 0.436 177.772 177.300 0.059 0.000 1.147 288 P CA 1.170 64.337 63.100 0.113 0.000 0.790 288 P CB 0.059 31.633 31.700 -0.211 0.000 0.780 289 D N -2.170 118.255 120.400 0.041 0.000 2.482 289 D HA 0.015 4.656 4.640 0.002 0.000 0.251 289 D C 1.572 177.879 176.300 0.012 0.000 1.073 289 D CA 0.368 54.379 54.000 0.019 0.000 0.892 289 D CB -0.272 40.530 40.800 0.003 0.000 1.202 289 D HN 0.106 nan 8.370 nan 0.000 0.496 290 E N 0.323 120.517 120.200 -0.009 0.000 2.347 290 E HA -0.057 4.294 4.350 0.002 0.000 0.196 290 E C 1.671 178.265 176.600 -0.009 0.000 1.008 290 E CA 0.304 56.683 56.400 -0.035 0.000 0.852 290 E CB 0.542 30.189 29.700 -0.089 0.000 0.783 290 E HN 0.069 nan 8.360 nan 0.000 0.505 291 V N 0.812 120.738 119.914 0.019 0.000 2.249 291 V HA -0.196 3.925 4.120 0.002 0.000 0.239 291 V C 2.216 178.364 176.094 0.089 0.000 1.038 291 V CA 1.783 64.119 62.300 0.060 0.000 1.005 291 V CB -0.441 31.444 31.823 0.104 0.000 0.646 291 V HN 0.160 nan 8.190 nan 0.000 0.455 292 E N 1.514 121.765 120.200 0.085 0.000 2.339 292 E HA -0.216 4.136 4.350 0.002 0.000 0.201 292 E C 1.926 178.568 176.600 0.070 0.000 1.015 292 E CA 1.555 57.999 56.400 0.072 0.000 0.841 292 E CB -0.373 29.362 29.700 0.058 0.000 0.754 292 E HN 0.736 nan 8.360 nan 0.000 0.508 293 S N -0.923 114.821 115.700 0.074 0.000 2.561 293 S HA 0.006 4.477 4.470 0.002 0.000 0.225 293 S C 1.719 176.443 174.600 0.207 0.000 0.977 293 S CA 0.587 58.830 58.200 0.073 0.000 0.926 293 S CB 0.072 63.279 63.200 0.013 0.000 0.769 293 S HN 0.398 nan 8.310 nan 0.000 0.533 294 L N 0.330 121.714 121.223 0.268 0.000 2.526 294 L HA 0.303 4.644 4.340 0.002 0.000 0.210 294 L C 1.765 178.755 176.870 0.200 0.000 1.048 294 L CA 0.359 55.462 54.840 0.437 0.000 0.852 294 L CB 0.201 42.423 42.059 0.271 0.000 1.128 294 L HN 0.126 nan 8.230 nan 0.000 0.482 295 V N -0.547 119.432 119.914 0.109 0.000 3.041 295 V HA -0.131 3.990 4.120 0.002 0.000 0.260 295 V C 2.551 178.580 176.094 -0.109 0.000 1.105 295 V CA 1.463 63.762 62.300 -0.001 0.000 1.125 295 V CB -0.045 31.817 31.823 0.065 0.000 0.730 295 V HN 0.504 nan 8.190 nan 0.000 0.479 296 S N 0.322 116.008 115.700 -0.023 0.000 2.335 296 S HA -0.208 4.264 4.470 0.002 0.000 0.217 296 S C 2.198 176.756 174.600 -0.071 0.000 1.032 296 S CA 2.225 60.394 58.200 -0.052 0.000 0.985 296 S CB -0.432 62.758 63.200 -0.017 0.000 0.896 296 S HN 0.589 nan 8.310 nan 0.000 0.445 297 T N 0.566 115.115 114.554 -0.009 0.000 2.653 297 T HA -0.185 4.166 4.350 0.002 0.000 0.267 297 T C 1.260 175.767 174.700 -0.321 0.000 1.037 297 T CA 2.251 64.295 62.100 -0.094 0.000 1.159 297 T CB -0.531 68.416 68.868 0.132 0.000 0.859 297 T HN 0.596 nan 8.240 nan 0.000 0.449 298 Y N -0.860 119.383 120.300 -0.095 0.000 2.478 298 Y HA 0.419 4.970 4.550 0.002 0.000 0.261 298 Y C 2.097 177.874 175.900 -0.206 0.000 1.127 298 Y CA -0.124 57.920 58.100 -0.095 0.000 1.288 298 Y CB -0.052 38.384 38.460 -0.040 0.000 1.084 298 Y HN 0.154 nan 8.280 nan 0.000 0.530 299 M N 0.116 119.538 119.600 -0.297 0.000 2.276 299 M HA 0.108 4.590 4.480 0.002 0.000 0.262 299 M C 0.576 176.764 176.300 -0.186 0.000 1.098 299 M CA 1.825 56.861 55.300 -0.440 0.000 1.167 299 M CB -0.025 32.206 32.600 -0.616 0.000 1.337 299 M HN 0.186 nan 8.290 nan 0.000 0.446 303 P HA 0.500 nan 4.420 nan 0.000 0.205 303 P C 0.093 177.474 177.300 0.135 0.000 1.856 303 P CA 0.481 63.656 63.100 0.124 0.000 1.096 303 P CB 0.657 32.380 31.700 0.040 0.000 1.829 304 D N -1.814 118.694 120.400 0.180 0.000 2.559 304 D HA 0.231 4.873 4.640 0.002 0.000 0.431 304 D C 1.072 177.455 176.300 0.139 0.000 1.221 304 D CA 0.827 54.910 54.000 0.139 0.000 1.007 304 D CB -0.530 40.338 40.800 0.113 0.000 1.539 304 D HN 0.216 nan 8.370 nan 0.000 0.407 305 T N -1.288 113.371 114.554 0.175 0.000 2.964 305 T HA 0.446 4.797 4.350 0.002 0.000 0.249 305 T C 0.666 175.426 174.700 0.100 0.000 1.000 305 T CA -0.095 62.072 62.100 0.111 0.000 0.992 305 T CB -0.133 68.769 68.868 0.056 0.000 1.087 305 T HN 0.273 nan 8.240 nan 0.000 0.489 306 F N 3.293 123.260 119.950 0.028 0.000 2.518 306 F HA 0.419 4.947 4.527 0.002 0.000 0.375 306 F C 1.508 177.230 175.800 -0.131 0.000 1.097 306 F CA -0.292 57.692 58.000 -0.027 0.000 1.108 306 F CB 0.654 39.672 39.000 0.029 0.000 1.078 306 F HN 0.061 nan 8.300 nan 0.000 0.564 307 G N 3.123 111.598 108.800 -0.541 0.000 2.464 307 G HA2 0.368 4.329 3.960 0.002 0.000 0.217 307 G HA3 0.368 4.329 3.960 0.002 0.000 0.217 307 G C 0.785 175.042 174.900 -1.070 0.000 1.138 307 G CA 0.616 45.273 45.100 -0.737 0.000 0.793 307 G HN 1.202 nan 8.290 nan 0.000 0.539 308 G N -0.838 107.238 108.800 -1.207 0.000 2.295 308 G HA2 0.170 4.131 3.960 0.002 0.000 0.155 308 G HA3 0.170 4.131 3.960 0.002 0.000 0.155 308 G C -1.452 173.206 174.900 -0.403 0.000 1.307 308 G CA -0.464 44.271 45.100 -0.609 0.000 1.140 308 G HN 0.437 nan 8.290 nan 0.000 0.470 309 I N 1.109 121.733 120.570 0.091 0.000 2.582 309 I HA 0.620 4.791 4.170 0.002 0.000 0.292 309 I C -0.027 176.238 176.117 0.247 0.000 1.066 309 I CA -0.746 60.669 61.300 0.191 0.000 1.053 309 I CB 2.104 40.201 38.000 0.162 0.000 1.241 309 I HN 0.603 nan 8.210 nan 0.000 0.421 310 M N 6.694 126.393 119.600 0.164 0.000 2.644 310 M HA 0.681 5.163 4.480 0.002 0.000 0.316 310 M C -1.936 174.363 176.300 -0.002 0.000 1.200 310 M CA -0.628 54.636 55.300 -0.060 0.000 0.944 310 M CB 2.179 34.671 32.600 -0.180 0.000 1.691 310 M HN 0.532 nan 8.290 nan 0.000 0.471 311 L N 2.540 123.741 121.223 -0.036 0.000 2.455 311 L HA 0.465 4.806 4.340 0.002 0.000 0.264 311 L C -1.498 175.419 176.870 0.080 0.000 0.968 311 L CA -0.625 54.203 54.840 -0.019 0.000 0.827 311 L CB 2.527 44.532 42.059 -0.089 0.000 1.317 311 L HN 0.726 nan 8.230 nan 0.000 0.407 312 W N 4.897 126.086 121.300 -0.184 0.000 2.278 312 W HA 0.480 5.141 4.660 0.002 0.000 0.317 312 W C -0.813 175.599 176.519 -0.177 0.000 1.030 312 W CA -0.174 57.066 57.345 -0.176 0.000 1.334 312 W CB 1.711 31.049 29.460 -0.204 0.000 1.215 312 W HN 0.784 nan 8.180 nan 0.000 0.405 318 E N 2.722 123.019 120.200 0.161 0.000 2.041 318 E HA 0.155 4.506 4.350 0.002 0.000 0.202 318 E C 1.339 178.027 176.600 0.147 0.000 0.945 318 E CA 0.928 57.472 56.400 0.240 0.000 0.878 318 E CB -1.263 28.684 29.700 0.411 0.000 0.886 318 E HN 0.554 nan 8.360 nan 0.000 0.487 319 N N 1.496 120.266 118.700 0.117 0.000 2.182 319 N HA -0.182 4.559 4.740 0.002 0.000 0.192 319 N C 0.850 176.389 175.510 0.047 0.000 1.007 319 N CA 1.509 54.598 53.050 0.066 0.000 0.873 319 N CB -0.610 37.906 38.487 0.048 0.000 0.998 319 N HN 0.404 nan 8.380 nan 0.000 0.436 320 N N 2.364 121.094 118.700 0.049 0.000 3.193 320 N HA -0.046 4.696 4.740 0.002 0.000 0.312 320 N C -0.786 174.753 175.510 0.048 0.000 1.261 320 N CA 0.028 53.097 53.050 0.031 0.000 1.208 320 N CB -0.141 38.353 38.487 0.012 0.000 1.471 320 N HN 0.057 nan 8.380 nan 0.000 0.548 321 Q N 1.471 121.294 119.800 0.038 0.000 2.293 321 Q HA 0.160 4.502 4.340 0.002 0.000 0.263 321 Q C 0.196 176.204 176.000 0.015 0.000 1.002 321 Q CA 0.031 55.864 55.803 0.050 0.000 0.910 321 Q CB 1.051 29.817 28.738 0.046 0.000 1.185 321 Q HN 0.473 nan 8.270 nan 0.000 0.401 327 Y N 1.852 122.266 120.300 0.191 0.000 2.053 327 Y HA -0.187 4.365 4.550 0.002 0.000 0.277 327 Y C 2.539 178.535 175.900 0.160 0.000 1.159 327 Y CA 2.929 61.189 58.100 0.267 0.000 1.125 327 Y CB -0.986 37.574 38.460 0.165 0.000 0.969 327 Y HN 0.581 nan 8.280 nan 0.000 0.492 328 A N -0.227 122.766 122.820 0.288 0.000 1.997 328 A HA -0.283 4.039 4.320 0.002 0.000 0.221 328 A C 2.029 179.667 177.584 0.090 0.000 1.172 328 A CA 2.243 54.358 52.037 0.131 0.000 0.645 328 A CB -0.898 18.126 19.000 0.039 0.000 0.813 328 A HN 0.531 nan 8.150 nan 0.000 0.454 329 D N -1.157 119.261 120.400 0.030 0.000 2.084 329 D HA -0.112 4.530 4.640 0.002 0.000 0.196 329 D C 1.874 178.105 176.300 -0.115 0.000 0.985 329 D CA 1.374 55.313 54.000 -0.102 0.000 0.826 329 D CB -0.429 40.232 40.800 -0.232 0.000 0.978 329 D HN 0.667 nan 8.370 nan 0.000 0.456 330 H N 0.093 119.221 119.070 0.097 0.000 2.387 330 H HA -0.054 4.504 4.556 0.002 0.000 0.299 330 H C 2.157 177.569 175.328 0.141 0.000 1.090 330 H CA 0.891 56.996 56.048 0.094 0.000 1.332 330 H CB -0.238 29.553 29.762 0.049 0.000 1.386 330 H HN 0.251 nan 8.280 nan 0.000 0.516 331 M N 0.809 120.592 119.600 0.305 0.000 2.346 331 M HA -0.129 4.352 4.480 0.002 0.000 0.263 331 M C 2.081 178.465 176.300 0.140 0.000 1.064 331 M CA 1.390 56.825 55.300 0.226 0.000 1.083 331 M CB -0.449 32.262 32.600 0.185 0.000 1.399 331 M HN 0.078 nan 8.290 nan 0.000 0.435 332 K N 0.593 121.053 120.400 0.099 0.000 2.335 332 K HA 0.080 4.401 4.320 0.002 0.000 0.195 332 K C -0.021 176.611 176.600 0.053 0.000 1.058 332 K CA 0.179 56.504 56.287 0.064 0.000 0.988 332 K CB 0.307 32.825 32.500 0.031 0.000 0.880 332 K HN 0.074 nan 8.250 nan 0.000 0.513 333 D N 0.000 120.432 120.400 0.054 0.000 6.856 333 D HA 0.000 4.641 4.640 0.002 0.000 0.175 333 D CA 0.000 54.029 54.000 0.048 0.000 0.868 333 D CB 0.000 40.836 40.800 0.060 0.000 0.688 333 D HN 0.000 nan 8.370 nan 0.000 0.683