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 3lqv_1_B DATA FIRST_RESID 11 DATA SEQUENCE IRLPPEVNRI LYIRNLPYKI TAEEMYDIFG KYGPIRQIRV GNTPETRGTA DATA SEQUENCE YVVYEDIFDA KNAVDHLSGF NVSNRYLVVL YYNANRAFQK MDTKKKEEQL DATA SEQUENCE KLLKEKYGIN TDPPK 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 11 I HA 0.000 nan 4.170 nan 0.000 0.288 11 I C 0.000 176.178 176.117 0.101 0.000 1.063 11 I CA 0.000 61.327 61.300 0.045 0.000 1.566 11 I CB 0.000 38.016 38.000 0.027 0.000 1.214 12 R N 2.608 123.151 120.500 0.073 0.000 2.389 12 R HA 0.538 4.879 4.340 0.002 0.000 0.295 12 R C -0.975 175.364 176.300 0.066 0.000 1.075 12 R CA 0.078 56.217 56.100 0.064 0.000 1.005 12 R CB 0.427 30.748 30.300 0.036 0.000 0.987 12 R HN 0.033 nan 8.270 nan 0.000 0.452 13 L N 7.602 128.852 121.223 0.045 0.000 2.296 13 L HA 0.518 4.859 4.340 0.002 0.000 0.286 13 L C -2.022 174.821 176.870 -0.044 0.000 1.023 13 L CA -2.107 52.732 54.840 -0.001 0.000 0.812 13 L CB 1.514 43.541 42.059 -0.053 0.000 1.223 13 L HN 0.692 nan 8.230 nan 0.000 0.421 14 P HA 0.087 nan 4.420 nan 0.000 0.265 14 P C -1.918 175.312 177.300 -0.116 0.000 1.187 14 P CA -0.799 62.258 63.100 -0.071 0.000 0.766 14 P CB 0.028 31.688 31.700 -0.067 0.000 0.820 15 P HA -0.217 nan 4.420 nan 0.000 0.217 15 P C 1.138 178.358 177.300 -0.132 0.000 1.148 15 P CA 1.448 64.495 63.100 -0.089 0.000 0.828 15 P CB -0.023 31.647 31.700 -0.050 0.000 0.783 16 E N 0.521 120.622 120.200 -0.165 0.000 2.268 16 E HA -0.043 4.308 4.350 0.002 0.000 0.195 16 E C 0.439 176.722 176.600 -0.527 0.000 0.995 16 E CA 0.359 56.633 56.400 -0.210 0.000 0.836 16 E CB -0.852 28.783 29.700 -0.107 0.000 0.763 16 E HN 0.033 nan 8.360 nan 0.000 0.491 17 V N 2.886 122.384 119.914 -0.693 0.000 2.599 17 V HA 0.047 4.169 4.120 0.002 0.000 0.300 17 V C 0.399 176.193 176.094 -0.500 0.000 1.034 17 V CA 0.282 61.964 62.300 -1.030 0.000 1.115 17 V CB 0.227 31.700 31.823 -0.583 0.000 0.934 17 V HN 0.304 nan 8.190 nan 0.000 0.485 18 N N 3.472 121.990 118.700 -0.304 0.000 2.396 18 N HA 0.358 5.099 4.740 0.002 0.000 0.275 18 N C 0.475 176.065 175.510 0.133 0.000 1.218 18 N CA -0.807 52.246 53.050 0.005 0.000 0.812 18 N CB 2.253 40.827 38.487 0.145 0.000 1.592 18 N HN 0.443 nan 8.380 nan 0.000 0.480 19 R N 0.577 121.119 120.500 0.070 0.000 2.236 19 R HA 0.279 4.620 4.340 0.002 0.000 0.208 19 R C 0.265 176.670 176.300 0.176 0.000 1.036 19 R CA 0.721 56.894 56.100 0.121 0.000 1.001 19 R CB 0.058 30.397 30.300 0.064 0.000 0.896 19 R HN 0.511 nan 8.270 nan 0.000 0.464 20 I N 2.314 122.950 120.570 0.110 0.000 2.342 20 I HA 0.165 4.336 4.170 0.002 0.000 0.291 20 I C -0.201 176.081 176.117 0.275 0.000 1.010 20 I CA -0.306 61.061 61.300 0.111 0.000 1.308 20 I CB 0.999 38.917 38.000 -0.135 0.000 1.400 20 I HN -0.087 nan 8.210 nan 0.000 0.488 21 L N 6.345 127.713 121.223 0.243 0.000 2.317 21 L HA 0.395 4.736 4.340 0.002 0.000 0.281 21 L C -0.753 176.266 176.870 0.248 0.000 1.024 21 L CA -0.898 54.068 54.840 0.211 0.000 0.810 21 L CB 1.482 43.611 42.059 0.116 0.000 1.240 21 L HN 0.463 nan 8.230 nan 0.000 0.427 22 Y N 4.513 124.861 120.300 0.081 0.000 2.326 22 Y HA 0.487 5.038 4.550 0.002 0.000 0.337 22 Y C -0.424 175.390 175.900 -0.143 0.000 1.023 22 Y CA -0.950 57.085 58.100 -0.108 0.000 1.143 22 Y CB 0.745 39.186 38.460 -0.032 0.000 1.183 22 Y HN 0.246 nan 8.280 nan 0.000 0.485 23 I N 7.084 127.267 120.570 -0.645 0.000 2.404 23 I HA 0.525 4.697 4.170 0.002 0.000 0.293 23 I C -0.249 175.479 176.117 -0.649 0.000 0.992 23 I CA -0.884 60.130 61.300 -0.477 0.000 1.149 23 I CB 1.598 39.447 38.000 -0.251 0.000 1.315 23 I HN 0.634 nan 8.210 nan 0.000 0.446 24 R N 3.199 123.452 120.500 -0.411 0.000 2.854 24 R HA 0.397 4.738 4.340 0.002 0.000 0.271 24 R C -0.104 176.125 176.300 -0.117 0.000 0.996 24 R CA -0.995 54.930 56.100 -0.292 0.000 0.961 24 R CB 1.100 31.251 30.300 -0.248 0.000 1.182 24 R HN 0.620 nan 8.270 nan 0.000 0.479 25 N N 0.728 119.385 118.700 -0.072 0.000 2.758 25 N HA -0.166 4.576 4.740 0.002 0.000 0.248 25 N C -1.389 174.108 175.510 -0.022 0.000 1.076 25 N CA 0.415 53.444 53.050 -0.035 0.000 0.696 25 N CB -0.704 37.780 38.487 -0.005 0.000 0.979 25 N HN 0.496 nan 8.380 nan 0.000 0.550 26 L N 0.742 121.956 121.223 -0.015 0.000 2.276 26 L HA 0.439 4.781 4.340 0.002 0.000 0.286 26 L C -1.577 175.304 176.870 0.019 0.000 1.061 26 L CA -1.546 53.306 54.840 0.021 0.000 0.807 26 L CB 0.903 42.979 42.059 0.028 0.000 1.177 26 L HN 0.013 nan 8.230 nan 0.000 0.429 27 P HA -0.050 nan 4.420 nan 0.000 0.266 27 P C 0.225 177.588 177.300 0.105 0.000 1.195 27 P CA 0.232 63.321 63.100 -0.019 0.000 0.768 27 P CB 0.374 32.072 31.700 -0.004 0.000 0.838 28 Y N 0.740 121.041 120.300 0.002 0.000 2.274 28 Y HA -0.149 4.403 4.550 0.002 0.000 0.290 28 Y C 1.608 177.513 175.900 0.008 0.000 1.145 28 Y CA 0.426 58.528 58.100 0.003 0.000 1.203 28 Y CB 0.127 38.588 38.460 0.002 0.000 0.984 28 Y HN 0.202 nan 8.280 nan 0.000 0.533 29 K N 0.749 121.249 120.400 0.165 0.000 2.681 29 K HA 0.205 4.527 4.320 0.002 0.000 0.211 29 K C -0.539 176.106 176.600 0.076 0.000 1.075 29 K CA -0.228 56.119 56.287 0.100 0.000 1.141 29 K CB -0.222 32.325 32.500 0.079 0.000 0.896 29 K HN 0.249 nan 8.250 nan 0.000 0.470 30 I N 2.594 123.214 120.570 0.084 0.000 2.618 30 I HA -0.087 4.084 4.170 0.002 0.000 0.284 30 I C 0.681 176.843 176.117 0.076 0.000 1.146 30 I CA 0.374 61.721 61.300 0.079 0.000 1.425 30 I CB 0.653 38.707 38.000 0.090 0.000 1.383 30 I HN 0.228 nan 8.210 nan 0.000 0.562 31 T N 3.858 118.457 114.554 0.075 0.000 2.899 31 T HA 0.483 4.834 4.350 0.002 0.000 0.284 31 T C 1.186 175.945 174.700 0.098 0.000 1.004 31 T CA -0.221 61.922 62.100 0.072 0.000 1.043 31 T CB 1.670 70.573 68.868 0.059 0.000 1.013 31 T HN 0.703 nan 8.240 nan 0.000 0.518 32 A N 0.579 123.459 122.820 0.101 0.000 1.917 32 A HA -0.131 4.191 4.320 0.002 0.000 0.219 32 A C 2.272 179.991 177.584 0.226 0.000 1.182 32 A CA 2.110 54.244 52.037 0.161 0.000 0.633 32 A CB -1.233 17.843 19.000 0.126 0.000 0.819 32 A HN 1.038 nan 8.150 nan 0.000 0.448 33 E N -0.412 119.866 120.200 0.129 0.000 2.110 33 E HA -0.213 4.139 4.350 0.002 0.000 0.193 33 E C 1.932 178.622 176.600 0.149 0.000 0.988 33 E CA 1.294 57.764 56.400 0.117 0.000 0.804 33 E CB -0.107 29.623 29.700 0.050 0.000 0.745 33 E HN 0.763 nan 8.360 nan 0.000 0.458 34 E N -0.180 120.095 120.200 0.125 0.000 2.085 34 E HA -0.218 4.133 4.350 0.002 0.000 0.194 34 E C 2.119 178.812 176.600 0.155 0.000 0.994 34 E CA 1.303 57.775 56.400 0.120 0.000 0.801 34 E CB -0.039 29.721 29.700 0.100 0.000 0.743 34 E HN 0.311 nan 8.360 nan 0.000 0.453 35 M N -0.404 119.308 119.600 0.187 0.000 2.117 35 M HA -0.168 4.313 4.480 0.002 0.000 0.262 35 M C 2.022 178.445 176.300 0.204 0.000 1.065 35 M CA 1.584 57.017 55.300 0.223 0.000 1.114 35 M CB -0.828 31.828 32.600 0.092 0.000 1.361 35 M HN 0.194 nan 8.290 nan 0.000 0.408 36 Y N 0.538 120.902 120.300 0.107 0.000 2.200 36 Y HA -0.229 4.323 4.550 0.002 0.000 0.290 36 Y C 2.399 178.335 175.900 0.060 0.000 1.137 36 Y CA 1.658 59.801 58.100 0.071 0.000 1.163 36 Y CB -0.426 38.050 38.460 0.027 0.000 0.988 36 Y HN 0.272 nan 8.280 nan 0.000 0.518 37 D N 0.068 120.582 120.400 0.190 0.000 2.097 37 D HA -0.171 4.471 4.640 0.002 0.000 0.195 37 D C 2.115 178.411 176.300 -0.008 0.000 0.989 37 D CA 1.355 55.404 54.000 0.082 0.000 0.827 37 D CB -0.266 40.573 40.800 0.064 0.000 0.966 37 D HN 0.280 nan 8.370 nan 0.000 0.456 38 I N -0.647 119.897 120.570 -0.044 0.000 2.142 38 I HA -0.269 3.902 4.170 0.002 0.000 0.240 38 I C 1.886 177.787 176.117 -0.361 0.000 1.078 38 I CA 0.983 62.093 61.300 -0.315 0.000 1.343 38 I CB -0.231 37.485 38.000 -0.474 0.000 1.046 38 I HN -0.011 nan 8.210 nan 0.000 0.405 39 F N 0.088 120.010 119.950 -0.047 0.000 2.387 39 F HA 0.117 4.645 4.527 0.002 0.000 0.294 39 F C 2.443 178.323 175.800 0.133 0.000 1.093 39 F CA 0.784 58.817 58.000 0.056 0.000 1.420 39 F CB -0.770 38.166 39.000 -0.107 0.000 1.086 39 F HN -0.040 nan 8.300 nan 0.000 0.531 40 G N -0.251 108.645 108.800 0.162 0.000 2.679 40 G HA2 -0.192 3.769 3.960 0.002 0.000 0.212 40 G HA3 -0.192 3.769 3.960 0.002 0.000 0.212 40 G C 1.659 176.602 174.900 0.071 0.000 1.137 40 G CA 0.224 45.408 45.100 0.140 0.000 0.787 40 G HN 0.231 nan 8.290 nan 0.000 0.534 41 K N -0.412 119.945 120.400 -0.073 0.000 2.209 41 K HA -0.109 4.212 4.320 0.002 0.000 0.204 41 K C 1.197 177.544 176.600 -0.422 0.000 1.048 41 K CA 0.931 57.010 56.287 -0.347 0.000 0.940 41 K CB -0.137 31.971 32.500 -0.654 0.000 0.729 41 K HN 0.483 nan 8.250 nan 0.000 0.451 42 Y N -0.792 119.591 120.300 0.138 0.000 2.449 42 Y HA 0.273 4.825 4.550 0.002 0.000 0.254 42 Y C 0.918 176.911 175.900 0.156 0.000 1.140 42 Y CA 0.260 58.428 58.100 0.113 0.000 1.272 42 Y CB 1.405 39.891 38.460 0.042 0.000 1.114 42 Y HN 0.158 nan 8.280 nan 0.000 0.525 43 G N -0.879 108.127 108.800 0.343 0.000 2.368 43 G HA2 0.115 4.076 3.960 0.002 0.000 0.302 43 G HA3 0.115 4.076 3.960 0.002 0.000 0.302 43 G C -3.110 171.970 174.900 0.301 0.000 1.329 43 G CA -1.484 43.780 45.100 0.273 0.000 0.935 43 G HN -0.318 nan 8.290 nan 0.000 0.590 44 P HA 0.191 nan 4.420 nan 0.000 0.259 44 P C 0.070 177.446 177.300 0.128 0.000 1.163 44 P CA 0.082 63.277 63.100 0.159 0.000 0.760 44 P CB 0.278 32.053 31.700 0.126 0.000 0.762 45 I N 4.280 124.874 120.570 0.040 0.000 2.315 45 I HA 0.175 4.346 4.170 0.002 0.000 0.291 45 I C 1.618 177.715 176.117 -0.034 0.000 1.006 45 I CA -0.181 61.032 61.300 -0.144 0.000 1.265 45 I CB 1.421 39.277 38.000 -0.239 0.000 1.387 45 I HN 0.367 nan 8.210 nan 0.000 0.475 46 R N 5.186 125.638 120.500 -0.080 0.000 2.093 46 R HA 0.060 4.402 4.340 0.002 0.000 0.224 46 R C 0.302 176.587 176.300 -0.025 0.000 1.101 46 R CA 1.288 57.372 56.100 -0.026 0.000 0.979 46 R CB 0.351 30.633 30.300 -0.029 0.000 0.877 46 R HN 0.748 nan 8.270 nan 0.000 0.441 47 Q N -0.743 119.005 119.800 -0.086 0.000 2.646 47 Q HA 0.295 4.637 4.340 0.002 0.000 0.260 47 Q C -1.843 174.059 176.000 -0.162 0.000 0.975 47 Q CA -0.481 55.285 55.803 -0.061 0.000 0.936 47 Q CB 0.995 29.701 28.738 -0.053 0.000 1.591 47 Q HN 0.198 nan 8.270 nan 0.000 0.412 48 I N 3.406 123.890 120.570 -0.143 0.000 2.509 48 I HA 0.615 4.786 4.170 0.002 0.000 0.293 48 I C -0.574 175.510 176.117 -0.055 0.000 1.020 48 I CA -0.759 60.429 61.300 -0.186 0.000 1.088 48 I CB 1.869 39.656 38.000 -0.355 0.000 1.267 48 I HN 0.539 nan 8.210 nan 0.000 0.430 49 R N 4.951 125.438 120.500 -0.021 0.000 2.628 49 R HA 0.829 5.170 4.340 0.002 0.000 0.288 49 R C -1.439 174.882 176.300 0.036 0.000 0.980 49 R CA -0.846 55.274 56.100 0.033 0.000 0.891 49 R CB 2.000 32.343 30.300 0.072 0.000 1.188 49 R HN 0.426 nan 8.270 nan 0.000 0.450 50 V N -0.893 119.037 119.914 0.025 0.000 2.628 50 V HA 0.744 4.865 4.120 0.002 0.000 0.306 50 V C 0.526 176.633 176.094 0.022 0.000 1.045 50 V CA -0.696 61.606 62.300 0.004 0.000 0.905 50 V CB 1.611 33.435 31.823 0.000 0.000 0.997 50 V HN 0.908 nan 8.190 nan 0.000 0.436 51 G N 2.570 111.376 108.800 0.010 0.000 2.313 51 G HA2 0.255 4.216 3.960 0.002 0.000 0.250 51 G HA3 0.255 4.216 3.960 0.002 0.000 0.250 51 G C 0.357 175.251 174.900 -0.010 0.000 1.281 51 G CA 0.170 45.279 45.100 0.015 0.000 0.917 51 G HN 1.322 nan 8.290 nan 0.000 0.501 52 N N 0.121 118.816 118.700 -0.008 0.000 2.241 52 N HA 0.122 4.864 4.740 0.002 0.000 0.238 52 N C 0.302 175.789 175.510 -0.038 0.000 1.244 52 N CA -0.278 52.755 53.050 -0.030 0.000 0.880 52 N CB 1.008 39.488 38.487 -0.012 0.000 1.179 52 N HN 0.517 nan 8.380 nan 0.000 0.513 53 T N -3.373 111.161 114.554 -0.034 0.000 2.924 53 T HA 0.448 4.799 4.350 0.002 0.000 0.291 53 T C -2.136 172.532 174.700 -0.052 0.000 1.045 53 T CA -1.870 60.210 62.100 -0.033 0.000 1.015 53 T CB 2.215 71.080 68.868 -0.006 0.000 1.103 53 T HN -0.330 nan 8.240 nan 0.000 0.496 54 P HA -0.112 nan 4.420 nan 0.000 0.216 54 P C 1.216 178.507 177.300 -0.016 0.000 1.157 54 P CA 1.236 64.308 63.100 -0.048 0.000 0.880 54 P CB 0.065 31.749 31.700 -0.026 0.000 0.791 55 E N -1.399 118.803 120.200 0.003 0.000 2.209 55 E HA -0.130 4.221 4.350 0.002 0.000 0.196 55 E C 1.592 178.211 176.600 0.031 0.000 0.993 55 E CA 1.857 58.270 56.400 0.022 0.000 0.819 55 E CB -0.508 29.207 29.700 0.026 0.000 0.745 55 E HN 0.421 nan 8.360 nan 0.000 0.477 56 T N -3.158 111.407 114.554 0.019 0.000 2.985 56 T HA 0.209 4.560 4.350 0.002 0.000 0.254 56 T C 0.840 175.550 174.700 0.016 0.000 1.021 56 T CA -0.525 61.595 62.100 0.033 0.000 0.957 56 T CB 0.162 69.056 68.868 0.045 0.000 1.047 56 T HN -0.154 nan 8.240 nan 0.000 0.511 57 R N 1.267 121.751 120.500 -0.027 0.000 2.504 57 R HA 0.384 4.725 4.340 0.002 0.000 0.291 57 R C 1.348 177.729 176.300 0.135 0.000 0.974 57 R CA 1.663 57.718 56.100 -0.075 0.000 1.077 57 R CB -0.286 29.799 30.300 -0.359 0.000 0.926 57 R HN 0.597 nan 8.270 nan 0.000 0.407 58 G N 1.928 110.841 108.800 0.188 0.000 2.163 58 G HA2 -0.244 3.718 3.960 0.002 0.000 0.213 58 G HA3 -0.244 3.718 3.960 0.002 0.000 0.213 58 G C -0.118 174.787 174.900 0.009 0.000 0.991 58 G CA 0.068 45.288 45.100 0.201 0.000 0.653 58 G HN 0.805 nan 8.290 nan 0.000 0.518 59 T N -2.390 112.135 114.554 -0.048 0.000 2.903 59 T HA 0.993 5.344 4.350 0.002 0.000 0.299 59 T C -0.401 174.176 174.700 -0.206 0.000 1.093 59 T CA 0.355 62.329 62.100 -0.211 0.000 1.002 59 T CB 2.470 71.221 68.868 -0.195 0.000 1.127 59 T HN 1.959 nan 8.240 nan 0.000 0.488 60 A N 1.136 123.742 122.820 -0.357 0.000 2.594 60 A HA 0.776 5.098 4.320 0.002 0.000 0.291 60 A C -2.055 175.257 177.584 -0.453 0.000 1.105 60 A CA -1.078 50.783 52.037 -0.294 0.000 0.694 60 A CB 1.183 20.039 19.000 -0.240 0.000 1.291 60 A HN 0.853 nan 8.150 nan 0.000 0.410 61 Y N 0.043 120.317 120.300 -0.044 0.000 2.335 61 Y HA 0.539 5.090 4.550 0.002 0.000 0.338 61 Y C -0.148 175.632 175.900 -0.199 0.000 0.977 61 Y CA -0.619 57.455 58.100 -0.043 0.000 1.114 61 Y CB 2.269 40.735 38.460 0.010 0.000 1.182 61 Y HN 0.384 nan 8.280 nan 0.000 0.463 62 V N 4.919 124.760 119.914 -0.123 0.000 2.409 62 V HA 0.415 4.536 4.120 0.002 0.000 0.291 62 V C -0.666 175.312 176.094 -0.194 0.000 1.020 62 V CA -0.906 61.190 62.300 -0.340 0.000 0.848 62 V CB 1.513 32.912 31.823 -0.706 0.000 0.990 62 V HN 0.500 nan 8.190 nan 0.000 0.430 63 V N 5.567 125.338 119.914 -0.239 0.000 2.370 63 V HA 0.454 4.575 4.120 0.002 0.000 0.283 63 V C -0.649 175.315 176.094 -0.215 0.000 1.023 63 V CA -0.782 61.437 62.300 -0.136 0.000 0.857 63 V CB 1.096 32.850 31.823 -0.114 0.000 0.985 63 V HN 0.701 nan 8.190 nan 0.000 0.443 64 Y N 2.061 122.354 120.300 -0.012 0.000 2.307 64 Y HA 0.283 4.835 4.550 0.003 0.000 0.324 64 Y C 1.636 177.543 175.900 0.012 0.000 1.238 64 Y CA -0.338 57.774 58.100 0.020 0.000 1.280 64 Y CB 1.028 39.521 38.460 0.054 0.000 1.248 64 Y HN 0.585 nan 8.280 nan 0.000 0.508 65 E N 0.481 120.791 120.200 0.184 0.000 2.107 65 E HA -0.147 4.204 4.350 0.002 0.000 0.191 65 E C -0.174 176.497 176.600 0.119 0.000 0.982 65 E CA 1.136 57.606 56.400 0.117 0.000 0.809 65 E CB 0.172 29.936 29.700 0.107 0.000 0.756 65 E HN 0.619 nan 8.360 nan 0.000 0.459 66 D N -0.257 120.242 120.400 0.166 0.000 2.498 66 D HA 0.130 4.772 4.640 0.002 0.000 0.247 66 D C 0.583 176.911 176.300 0.047 0.000 1.070 66 D CA -0.367 53.704 54.000 0.118 0.000 0.842 66 D CB 2.141 43.042 40.800 0.169 0.000 1.361 66 D HN -0.101 nan 8.370 nan 0.000 0.484 67 I N 2.789 123.296 120.570 -0.105 0.000 2.546 67 I HA -0.158 4.013 4.170 0.002 0.000 0.255 67 I C 1.169 177.091 176.117 -0.326 0.000 1.163 67 I CA 0.859 62.000 61.300 -0.266 0.000 1.457 67 I CB 0.099 37.847 38.000 -0.419 0.000 1.092 67 I HN 0.353 nan 8.210 nan 0.000 0.434 68 F N 0.552 120.506 119.950 0.005 0.000 2.367 68 F HA -0.107 4.421 4.527 0.002 0.000 0.298 68 F C 2.063 177.842 175.800 -0.034 0.000 1.094 68 F CA 0.514 58.512 58.000 -0.003 0.000 1.409 68 F CB -0.557 38.451 39.000 0.013 0.000 1.064 68 F HN 0.070 nan 8.300 nan 0.000 0.528 69 D N 0.765 121.221 120.400 0.093 0.000 2.117 69 D HA -0.157 4.484 4.640 0.002 0.000 0.197 69 D C 2.370 178.396 176.300 -0.456 0.000 0.987 69 D CA 1.462 55.417 54.000 -0.075 0.000 0.829 69 D CB -0.653 40.144 40.800 -0.004 0.000 0.961 69 D HN 0.231 nan 8.370 nan 0.000 0.460 70 A N 0.894 123.403 122.820 -0.518 0.000 1.902 70 A HA -0.220 4.101 4.320 0.002 0.000 0.217 70 A C 2.080 179.531 177.584 -0.220 0.000 1.181 70 A CA 1.812 53.511 52.037 -0.563 0.000 0.623 70 A CB -0.509 18.436 19.000 -0.091 0.000 0.818 70 A HN 0.173 nan 8.150 nan 0.000 0.443 71 K N -0.220 120.158 120.400 -0.037 0.000 2.057 71 K HA -0.178 4.143 4.320 0.002 0.000 0.207 71 K C 2.009 178.575 176.600 -0.057 0.000 1.049 71 K CA 1.530 57.859 56.287 0.070 0.000 0.931 71 K CB -0.348 32.217 32.500 0.107 0.000 0.714 71 K HN 0.622 nan 8.250 nan 0.000 0.440 72 N N -0.298 118.368 118.700 -0.058 0.000 2.137 72 N HA -0.205 4.537 4.740 0.002 0.000 0.190 72 N C 1.681 176.999 175.510 -0.320 0.000 1.017 72 N CA 1.056 54.075 53.050 -0.053 0.000 0.859 72 N CB -0.066 38.485 38.487 0.107 0.000 1.002 72 N HN 0.300 nan 8.380 nan 0.000 0.428 73 A N 0.553 123.072 122.820 -0.500 0.000 1.873 73 A HA -0.068 4.253 4.320 0.002 0.000 0.215 73 A C 2.374 179.670 177.584 -0.480 0.000 1.186 73 A CA 1.096 52.676 52.037 -0.762 0.000 0.616 73 A CB -0.764 17.991 19.000 -0.408 0.000 0.823 73 A HN 0.165 nan 8.150 nan 0.000 0.442 74 V N 1.002 120.710 119.914 -0.342 0.000 2.332 74 V HA -0.270 3.852 4.120 0.002 0.000 0.248 74 V C 2.036 177.957 176.094 -0.288 0.000 1.055 74 V CA 2.352 64.455 62.300 -0.328 0.000 1.038 74 V CB -0.897 30.616 31.823 -0.515 0.000 0.651 74 V HN 0.505 nan 8.190 nan 0.000 0.450 75 D N -1.072 119.130 120.400 -0.329 0.000 2.218 75 D HA -0.123 4.518 4.640 0.002 0.000 0.204 75 D C 1.853 177.837 176.300 -0.526 0.000 0.976 75 D CA 1.470 55.217 54.000 -0.422 0.000 0.853 75 D CB -0.158 40.325 40.800 -0.528 0.000 0.939 75 D HN 0.671 nan 8.370 nan 0.000 0.481 76 H N -1.530 117.411 119.070 -0.215 0.000 3.058 76 H HA 0.332 4.889 4.556 0.002 0.000 0.258 76 H C 1.608 176.872 175.328 -0.106 0.000 1.015 76 H CA -0.070 55.895 56.048 -0.138 0.000 1.210 76 H CB 0.865 30.553 29.762 -0.124 0.000 1.481 76 H HN -0.053 nan 8.280 nan 0.000 0.492 77 L N 0.371 121.512 121.223 -0.136 0.000 2.554 77 L HA 0.166 4.507 4.340 0.002 0.000 0.225 77 L C 0.188 177.073 176.870 0.024 0.000 1.104 77 L CA -0.016 54.766 54.840 -0.096 0.000 0.866 77 L CB 0.428 42.315 42.059 -0.288 0.000 1.047 77 L HN 0.014 nan 8.230 nan 0.000 0.468 78 S N 0.797 116.491 115.700 -0.010 0.000 2.509 78 S HA 0.323 4.794 4.470 0.002 0.000 0.287 78 S C 1.154 175.803 174.600 0.082 0.000 1.248 78 S CA 0.586 58.798 58.200 0.019 0.000 1.089 78 S CB 0.600 63.782 63.200 -0.030 0.000 0.900 78 S HN 0.567 nan 8.310 nan 0.000 0.496 79 G N 2.624 111.499 108.800 0.125 0.000 2.176 79 G HA2 -0.259 3.703 3.960 0.002 0.000 0.232 79 G HA3 -0.259 3.703 3.960 0.002 0.000 0.232 79 G C -0.006 175.059 174.900 0.274 0.000 0.986 79 G CA -0.523 44.681 45.100 0.173 0.000 0.643 79 G HN 0.659 nan 8.290 nan 0.000 0.522 80 F N 2.296 122.290 119.950 0.073 0.000 2.590 80 F HA 0.433 4.961 4.527 0.002 0.000 0.389 80 F C 0.667 176.445 175.800 -0.035 0.000 1.049 80 F CA -0.410 57.603 58.000 0.022 0.000 1.199 80 F CB 0.460 39.433 39.000 -0.045 0.000 1.058 80 F HN 0.131 nan 8.300 nan 0.000 0.556 81 N N 5.570 123.860 118.700 -0.683 0.000 2.420 81 N HA 0.272 5.013 4.740 0.002 0.000 0.262 81 N C -1.466 173.623 175.510 -0.702 0.000 1.144 81 N CA -0.028 52.556 53.050 -0.776 0.000 0.952 81 N CB 0.984 39.030 38.487 -0.734 0.000 1.081 81 N HN 0.485 nan 8.380 nan 0.000 0.480 82 V N 2.924 122.620 119.914 -0.364 0.000 2.623 82 V HA 0.363 4.484 4.120 0.002 0.000 0.304 82 V C -0.461 175.541 176.094 -0.154 0.000 1.054 82 V CA -0.469 61.736 62.300 -0.159 0.000 0.882 82 V CB 1.159 33.038 31.823 0.093 0.000 1.002 82 V HN 0.843 nan 8.190 nan 0.000 0.424 83 S N 6.214 121.834 115.700 -0.132 0.000 3.524 83 S HA -0.170 4.301 4.470 0.002 0.000 0.377 83 S C 0.528 175.039 174.600 -0.149 0.000 0.949 83 S CA 0.988 59.122 58.200 -0.111 0.000 1.264 83 S CB -1.507 61.654 63.200 -0.064 0.000 0.918 83 S HN 1.350 nan 8.310 nan 0.000 0.517 84 N N -0.531 118.041 118.700 -0.213 0.000 2.735 84 N HA -0.237 4.504 4.740 0.002 0.000 0.248 84 N C -0.016 175.361 175.510 -0.222 0.000 1.083 84 N CA 1.967 54.888 53.050 -0.215 0.000 0.703 84 N CB -0.982 37.438 38.487 -0.112 0.000 1.005 84 N HN 1.099 nan 8.380 nan 0.000 0.550 85 R N -1.807 118.482 120.500 -0.352 0.000 2.692 85 R HA 0.522 4.863 4.340 0.002 0.000 0.269 85 R C -1.863 174.223 176.300 -0.357 0.000 1.030 85 R CA -0.842 55.129 56.100 -0.215 0.000 0.882 85 R CB 0.836 31.084 30.300 -0.087 0.000 1.250 85 R HN -0.092 nan 8.270 nan 0.000 0.465 86 Y N 1.529 121.806 120.300 -0.039 0.000 2.341 86 Y HA 0.426 4.977 4.550 0.002 0.000 0.338 86 Y C 0.136 176.039 175.900 0.005 0.000 0.965 86 Y CA -0.952 57.133 58.100 -0.024 0.000 1.108 86 Y CB 1.898 40.339 38.460 -0.033 0.000 1.180 86 Y HN 0.281 nan 8.280 nan 0.000 0.458 87 L N 3.674 124.998 121.223 0.169 0.000 2.417 87 L HA 0.404 4.746 4.340 0.002 0.000 0.268 87 L C -0.446 176.481 176.870 0.095 0.000 1.158 87 L CA -0.813 54.103 54.840 0.127 0.000 0.819 87 L CB 0.588 42.752 42.059 0.174 0.000 1.112 87 L HN 0.328 nan 8.230 nan 0.000 0.458 88 V N 3.550 123.482 119.914 0.031 0.000 2.384 88 V HA 0.359 4.480 4.120 0.002 0.000 0.287 88 V C -0.093 175.977 176.094 -0.039 0.000 1.020 88 V CA -0.536 61.761 62.300 -0.006 0.000 0.850 88 V CB 1.897 33.702 31.823 -0.030 0.000 0.987 88 V HN 0.424 nan 8.190 nan 0.000 0.436 89 V N 7.068 126.966 119.914 -0.025 0.000 2.407 89 V HA 0.571 4.692 4.120 0.002 0.000 0.291 89 V C -0.366 175.679 176.094 -0.081 0.000 1.018 89 V CA -0.360 61.919 62.300 -0.034 0.000 0.842 89 V CB 1.501 33.326 31.823 0.003 0.000 0.996 89 V HN 0.672 nan 8.190 nan 0.000 0.426 90 L N 3.614 124.807 121.223 -0.050 0.000 2.333 90 L HA 0.621 4.962 4.340 0.002 0.000 0.263 90 L C -0.859 176.011 176.870 -0.000 0.000 1.014 90 L CA -0.985 53.840 54.840 -0.025 0.000 0.820 90 L CB 2.013 44.141 42.059 0.116 0.000 1.352 90 L HN 0.436 nan 8.230 nan 0.000 0.421 91 Y N 0.191 120.564 120.300 0.122 0.000 2.511 91 Y HA 0.020 4.571 4.550 0.001 0.000 0.332 91 Y C 0.166 176.190 175.900 0.207 0.000 1.177 91 Y CA 0.110 58.297 58.100 0.145 0.000 1.422 91 Y CB 0.302 38.817 38.460 0.091 0.000 1.271 91 Y HN 0.395 nan 8.280 nan 0.000 0.550 92 Y N 4.615 125.086 120.300 0.285 0.000 2.712 92 Y HA -0.052 4.499 4.550 0.002 0.000 0.333 92 Y C -0.051 175.921 175.900 0.119 0.000 1.225 92 Y CA -0.001 58.216 58.100 0.194 0.000 1.499 92 Y CB 0.316 38.869 38.460 0.156 0.000 1.288 92 Y HN 0.620 nan 8.280 nan 0.000 0.575 93 N N 4.698 123.107 118.700 -0.484 0.000 2.461 93 N HA 0.277 5.019 4.740 0.002 0.000 0.284 93 N C 0.008 175.036 175.510 -0.804 0.000 1.049 93 N CA 0.327 53.115 53.050 -0.438 0.000 0.889 93 N CB 1.859 40.242 38.487 -0.174 0.000 1.365 93 N HN 0.924 nan 8.380 nan 0.000 0.499 94 A N 3.896 126.362 122.820 -0.590 0.000 1.908 94 A HA -0.213 4.108 4.320 0.002 0.000 0.218 94 A C 1.912 179.467 177.584 -0.050 0.000 1.181 94 A CA 1.339 53.229 52.037 -0.245 0.000 0.627 94 A CB -0.522 18.581 19.000 0.171 0.000 0.818 94 A HN 0.831 nan 8.150 nan 0.000 0.445 95 N N -0.363 118.305 118.700 -0.052 0.000 2.043 95 N HA -0.184 4.557 4.740 0.002 0.000 0.193 95 N C 1.950 177.420 175.510 -0.068 0.000 1.037 95 N CA 1.456 54.499 53.050 -0.012 0.000 0.851 95 N CB -0.280 38.196 38.487 -0.020 0.000 1.027 95 N HN 0.393 nan 8.380 nan 0.000 0.422 96 R N 0.699 121.102 120.500 -0.162 0.000 2.081 96 R HA -0.017 4.325 4.340 0.002 0.000 0.235 96 R C 2.199 178.328 176.300 -0.285 0.000 1.131 96 R CA 1.026 57.010 56.100 -0.194 0.000 0.960 96 R CB -0.895 29.281 30.300 -0.207 0.000 0.856 96 R HN 0.278 nan 8.270 nan 0.000 0.436 97 A N 0.495 123.044 122.820 -0.453 0.000 1.986 97 A HA -0.148 4.174 4.320 0.002 0.000 0.220 97 A C 1.307 178.459 177.584 -0.721 0.000 1.171 97 A CA 1.370 53.028 52.037 -0.632 0.000 0.640 97 A CB -0.457 18.028 19.000 -0.859 0.000 0.811 97 A HN 0.291 nan 8.150 nan 0.000 0.451 98 F N -0.194 119.699 119.950 -0.095 0.000 2.772 98 F HA 0.141 4.669 4.527 0.002 0.000 0.302 98 F C 2.004 177.780 175.800 -0.039 0.000 1.136 98 F CA 0.101 58.073 58.000 -0.046 0.000 1.322 98 F CB 0.130 39.111 39.000 -0.031 0.000 0.967 98 F HN 0.423 nan 8.300 nan 0.000 0.513 99 Q N 0.302 120.119 119.800 0.028 0.000 2.167 99 Q HA -0.174 4.167 4.340 0.002 0.000 0.202 99 Q C 1.175 177.196 176.000 0.034 0.000 0.970 99 Q CA 1.361 57.177 55.803 0.022 0.000 0.855 99 Q CB -0.393 28.334 28.738 -0.018 0.000 0.911 99 Q HN 0.262 nan 8.270 nan 0.000 0.438 100 K N 0.316 120.735 120.400 0.033 0.000 2.611 100 K HA 0.164 4.485 4.320 0.002 0.000 0.193 100 K C 0.008 176.646 176.600 0.064 0.000 1.026 100 K CA 0.229 56.541 56.287 0.041 0.000 1.063 100 K CB 0.074 32.593 32.500 0.031 0.000 0.839 100 K HN 0.272 nan 8.250 nan 0.000 0.505 101 M N 0.274 119.925 119.600 0.085 0.000 2.478 101 M HA 0.125 4.606 4.480 0.002 0.000 0.327 101 M C -0.290 176.038 176.300 0.046 0.000 1.187 101 M CA -0.948 54.396 55.300 0.074 0.000 1.022 101 M CB 1.276 33.932 32.600 0.093 0.000 1.629 101 M HN -0.094 nan 8.290 nan 0.000 0.461 102 D N 1.163 121.582 120.400 0.032 0.000 2.389 102 D HA 0.070 4.712 4.640 0.002 0.000 0.247 102 D C 0.763 177.072 176.300 0.016 0.000 1.128 102 D CA 0.442 54.455 54.000 0.021 0.000 0.884 102 D CB 1.165 41.974 40.800 0.015 0.000 1.194 102 D HN 0.660 nan 8.370 nan 0.000 0.441 103 T N 3.192 117.754 114.554 0.013 0.000 2.654 103 T HA -0.381 3.970 4.350 0.002 0.000 0.251 103 T C 1.625 176.325 174.700 0.000 0.000 1.163 103 T CA 2.625 64.730 62.100 0.007 0.000 1.136 103 T CB -0.366 68.505 68.868 0.005 0.000 0.839 103 T HN 0.548 nan 8.240 nan 0.000 0.466 104 K N 0.819 121.218 120.400 -0.002 0.000 2.032 104 K HA -0.113 4.208 4.320 0.002 0.000 0.209 104 K C 2.201 178.791 176.600 -0.016 0.000 1.048 104 K CA 1.636 57.918 56.287 -0.009 0.000 0.927 104 K CB -0.088 32.408 32.500 -0.007 0.000 0.712 104 K HN 0.219 nan 8.250 nan 0.000 0.441 105 K N 0.426 120.819 120.400 -0.012 0.000 2.103 105 K HA -0.043 4.278 4.320 0.002 0.000 0.204 105 K C 1.976 178.551 176.600 -0.041 0.000 1.052 105 K CA 1.233 57.506 56.287 -0.023 0.000 0.945 105 K CB -0.044 32.452 32.500 -0.006 0.000 0.722 105 K HN 0.113 nan 8.250 nan 0.000 0.443 106 K N 1.225 121.616 120.400 -0.015 0.000 2.148 106 K HA -0.180 4.141 4.320 0.002 0.000 0.204 106 K C 1.915 178.489 176.600 -0.042 0.000 1.050 106 K CA 1.415 57.695 56.287 -0.013 0.000 0.942 106 K CB 0.108 32.634 32.500 0.043 0.000 0.724 106 K HN 0.156 nan 8.250 nan 0.000 0.446 107 E N 0.505 120.686 120.200 -0.032 0.000 2.072 107 E HA -0.188 4.163 4.350 0.002 0.000 0.191 107 E C 1.622 178.190 176.600 -0.054 0.000 0.985 107 E CA 1.329 57.709 56.400 -0.034 0.000 0.801 107 E CB 0.173 29.860 29.700 -0.022 0.000 0.750 107 E HN 0.372 nan 8.360 nan 0.000 0.452 108 E N 0.154 120.316 120.200 -0.063 0.000 2.051 108 E HA -0.247 4.105 4.350 0.002 0.000 0.192 108 E C 2.096 178.628 176.600 -0.113 0.000 0.991 108 E CA 1.254 57.609 56.400 -0.075 0.000 0.799 108 E CB -0.066 29.594 29.700 -0.066 0.000 0.748 108 E HN 0.063 nan 8.360 nan 0.000 0.449 109 Q N 0.902 120.599 119.800 -0.173 0.000 2.084 109 Q HA -0.108 4.233 4.340 0.002 0.000 0.202 109 Q C 1.987 177.833 176.000 -0.256 0.000 0.978 109 Q CA 1.411 57.039 55.803 -0.291 0.000 0.844 109 Q CB -0.192 28.213 28.738 -0.554 0.000 0.898 109 Q HN 0.291 nan 8.270 nan 0.000 0.426 110 L N -0.141 120.971 121.223 -0.185 0.000 2.056 110 L HA -0.149 4.192 4.340 0.002 0.000 0.207 110 L C 2.335 179.174 176.870 -0.051 0.000 1.078 110 L CA 1.297 56.086 54.840 -0.086 0.000 0.749 110 L CB -0.409 41.632 42.059 -0.029 0.000 0.901 110 L HN 0.167 nan 8.230 nan 0.000 0.433 111 K N 0.522 120.886 120.400 -0.060 0.000 2.097 111 K HA -0.177 4.144 4.320 0.002 0.000 0.206 111 K C 1.924 178.487 176.600 -0.061 0.000 1.049 111 K CA 1.168 57.425 56.287 -0.049 0.000 0.933 111 K CB -0.281 32.190 32.500 -0.047 0.000 0.717 111 K HN 0.055 nan 8.250 nan 0.000 0.442 112 L N 0.028 121.203 121.223 -0.080 0.000 2.217 112 L HA -0.005 4.337 4.340 0.002 0.000 0.211 112 L C 1.667 178.488 176.870 -0.082 0.000 1.107 112 L CA 1.093 55.879 54.840 -0.090 0.000 0.783 112 L CB -0.014 41.987 42.059 -0.097 0.000 0.919 112 L HN 0.162 nan 8.230 nan 0.000 0.442 113 L N -1.075 120.133 121.223 -0.025 0.000 2.131 113 L HA -0.122 4.220 4.340 0.002 0.000 0.206 113 L C 2.467 179.373 176.870 0.061 0.000 1.087 113 L CA 0.771 55.663 54.840 0.088 0.000 0.767 113 L CB -0.408 41.734 42.059 0.138 0.000 0.917 113 L HN 0.125 nan 8.230 nan 0.000 0.441 114 K N 0.261 120.671 120.400 0.017 0.000 2.097 114 K HA -0.159 4.163 4.320 0.002 0.000 0.206 114 K C 2.024 178.609 176.600 -0.025 0.000 1.049 114 K CA 1.286 57.579 56.287 0.010 0.000 0.933 114 K CB 0.039 32.540 32.500 0.001 0.000 0.717 114 K HN 0.172 nan 8.250 nan 0.000 0.442 115 E N 0.536 120.699 120.200 -0.063 0.000 2.046 115 E HA -0.132 4.220 4.350 0.002 0.000 0.190 115 E C 1.977 178.487 176.600 -0.149 0.000 0.982 115 E CA 1.244 57.590 56.400 -0.091 0.000 0.800 115 E CB -0.080 29.562 29.700 -0.097 0.000 0.756 115 E HN 0.350 nan 8.360 nan 0.000 0.449 116 K N -0.327 119.911 120.400 -0.270 0.000 2.044 116 K HA -0.041 4.280 4.320 0.002 0.000 0.204 116 K C 1.426 177.727 176.600 -0.497 0.000 1.049 116 K CA 1.039 57.002 56.287 -0.540 0.000 0.945 116 K CB 0.082 31.964 32.500 -1.029 0.000 0.724 116 K HN 0.182 nan 8.250 nan 0.000 0.440 117 Y N -0.663 119.632 120.300 -0.009 0.000 2.588 117 Y HA 0.254 4.805 4.550 0.002 0.000 0.247 117 Y C 0.647 176.546 175.900 -0.002 0.000 1.157 117 Y CA -0.333 57.763 58.100 -0.006 0.000 1.215 117 Y CB 1.303 39.759 38.460 -0.006 0.000 1.245 117 Y HN 0.091 nan 8.280 nan 0.000 0.534 118 G N 2.123 110.977 108.800 0.091 0.000 2.386 118 G HA2 -0.312 3.649 3.960 0.002 0.000 0.295 118 G HA3 -0.312 3.649 3.960 0.002 0.000 0.295 118 G C -0.570 174.376 174.900 0.077 0.000 0.979 118 G CA 0.087 45.224 45.100 0.061 0.000 1.193 118 G HN 0.299 nan 8.290 nan 0.000 0.508 119 I N 0.251 120.879 120.570 0.097 0.000 2.359 119 I HA 0.294 4.466 4.170 0.002 0.000 0.294 119 I C 0.513 176.679 176.117 0.082 0.000 0.987 119 I CA -1.114 60.249 61.300 0.106 0.000 1.225 119 I CB 1.488 39.582 38.000 0.157 0.000 1.366 119 I HN 0.371 nan 8.210 nan 0.000 0.466 120 N N 3.328 122.070 118.700 0.070 0.000 2.411 120 N HA -0.044 4.698 4.740 0.002 0.000 0.261 120 N C 0.658 176.202 175.510 0.056 0.000 1.248 120 N CA 0.792 53.871 53.050 0.048 0.000 0.885 120 N CB 0.638 39.145 38.487 0.032 0.000 1.062 120 N HN 0.694 nan 8.380 nan 0.000 0.471 121 T N -1.368 113.209 114.554 0.038 0.000 3.085 121 T HA 0.186 4.538 4.350 0.002 0.000 0.264 121 T C -0.187 174.524 174.700 0.017 0.000 1.019 121 T CA -0.555 61.567 62.100 0.036 0.000 0.910 121 T CB -0.146 68.742 68.868 0.033 0.000 1.059 121 T HN 0.365 nan 8.240 nan 0.000 0.542 122 D N 3.648 124.054 120.400 0.011 0.000 2.341 122 D HA 0.293 4.934 4.640 0.002 0.000 0.245 122 D C -2.428 173.869 176.300 -0.004 0.000 1.106 122 D CA -1.421 52.581 54.000 0.004 0.000 0.905 122 D CB 1.198 41.999 40.800 0.003 0.000 1.202 122 D HN 0.195 nan 8.370 nan 0.000 0.426 123 P HA 0.126 nan 4.420 nan 0.000 0.271 123 P C -2.464 174.831 177.300 -0.008 0.000 1.233 123 P CA -0.902 62.191 63.100 -0.012 0.000 0.789 123 P CB -0.449 31.247 31.700 -0.007 0.000 0.951 124 P HA -0.055 nan 4.420 nan 0.000 0.264 124 P C -1.165 176.141 177.300 0.010 0.000 1.179 124 P CA 0.335 63.439 63.100 0.007 0.000 0.763 124 P CB 0.346 32.054 31.700 0.014 0.000 0.806 125 K N 0.000 120.408 120.400 0.014 0.000 2.780 125 K HA 0.000 4.321 4.320 0.002 0.000 0.191 125 K CA 0.000 56.293 56.287 0.010 0.000 0.838 125 K CB 0.000 32.506 32.500 0.010 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543