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 2qqz_1_B DATA FIRST_RESID 2 DATA SEQUENCE RNYIQGIDHV QVAAPVGCEE EARAFYGETI GXEEIPKPEE LKKRGGCWFK DATA SEQUENCE CGNQEIHIGV EQNFNPAKRA HPAFYVLKID EFKQELIKQG IEVIDDHARP DATA SEQUENCE DVIRFYVSDP FGNRIEFXEN K 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.059 176.300 -0.401 0.000 0.893 2 R CA 0.000 55.905 56.100 -0.324 0.000 0.921 2 R CB 0.000 29.968 30.300 -0.553 0.000 0.687 3 N N 1.044 119.499 118.700 -0.408 0.000 2.801 3 N HA 0.200 4.940 4.740 0.001 0.000 0.235 3 N C -0.501 174.854 175.510 -0.257 0.000 1.069 3 N CA -0.001 52.904 53.050 -0.240 0.000 0.946 3 N CB 0.335 38.742 38.487 -0.133 0.000 1.212 3 N HN 0.469 nan 8.380 nan 0.000 0.509 4 Y N 1.684 121.975 120.300 -0.015 0.000 2.365 4 Y HA 0.285 4.835 4.550 0.000 0.000 0.293 4 Y C 0.682 176.571 175.900 -0.019 0.000 1.119 4 Y CA 0.144 58.235 58.100 -0.015 0.000 1.203 4 Y CB 0.185 38.636 38.460 -0.014 0.000 1.026 4 Y HN 0.372 nan 8.280 nan 0.000 0.549 5 I N 1.654 122.301 120.570 0.127 0.000 2.416 5 I HA 0.005 4.176 4.170 0.001 0.000 0.288 5 I C 0.736 176.866 176.117 0.022 0.000 1.051 5 I CA 0.041 61.376 61.300 0.058 0.000 1.375 5 I CB 1.086 39.105 38.000 0.032 0.000 1.407 5 I HN 0.171 nan 8.210 nan 0.000 0.516 6 Q N 4.468 124.275 119.800 0.013 0.000 2.378 6 Q HA 0.360 4.700 4.340 0.001 0.000 0.229 6 Q C 0.682 176.674 176.000 -0.013 0.000 0.882 6 Q CA 0.141 55.944 55.803 0.000 0.000 0.936 6 Q CB 1.502 30.245 28.738 0.007 0.000 1.092 6 Q HN 0.957 nan 8.270 nan 0.000 0.535 7 G N 0.093 108.881 108.800 -0.021 0.000 2.343 7 G HA2 0.208 4.168 3.960 0.001 0.000 0.289 7 G HA3 0.208 4.168 3.960 0.001 0.000 0.289 7 G C -1.573 173.295 174.900 -0.053 0.000 1.295 7 G CA -1.049 44.031 45.100 -0.035 0.000 0.869 7 G HN 0.010 nan 8.290 nan 0.000 0.522 8 I N 1.553 122.083 120.570 -0.066 0.000 2.325 8 I HA 0.198 4.368 4.170 0.001 0.000 0.291 8 I C 1.136 177.201 176.117 -0.088 0.000 1.019 8 I CA -0.342 60.897 61.300 -0.101 0.000 1.302 8 I CB 1.599 39.532 38.000 -0.112 0.000 1.401 8 I HN 0.732 nan 8.210 nan 0.000 0.485 9 D N 6.000 126.326 120.400 -0.123 0.000 2.149 9 D HA -0.056 4.584 4.640 0.001 0.000 0.206 9 D C 0.278 176.560 176.300 -0.030 0.000 0.967 9 D CA 1.159 55.129 54.000 -0.051 0.000 0.848 9 D CB 0.558 41.350 40.800 -0.013 0.000 0.998 9 D HN 0.712 nan 8.370 nan 0.000 0.474 10 H N -2.477 116.463 119.070 -0.217 0.000 2.932 10 H HA 0.456 5.012 4.556 0.001 0.000 0.307 10 H C -1.819 173.337 175.328 -0.286 0.000 1.391 10 H CA -0.785 55.072 56.048 -0.318 0.000 1.130 10 H CB 1.247 30.584 29.762 -0.708 0.000 1.836 10 H HN -0.131 nan 8.280 nan 0.000 0.522 11 V N 1.113 120.943 119.914 -0.139 0.000 2.588 11 V HA 0.244 4.364 4.120 0.001 0.000 0.304 11 V C -0.532 175.548 176.094 -0.023 0.000 1.042 11 V CA -0.560 61.671 62.300 -0.116 0.000 0.877 11 V CB 1.860 33.635 31.823 -0.080 0.000 0.996 11 V HN 0.833 nan 8.190 nan 0.000 0.425 12 Q N 4.344 124.144 119.800 -0.001 0.000 2.290 12 Q HA 0.656 4.997 4.340 0.001 0.000 0.259 12 Q C -1.694 174.353 176.000 0.077 0.000 0.941 12 Q CA -0.422 55.417 55.803 0.061 0.000 0.912 12 Q CB 1.892 30.679 28.738 0.082 0.000 1.244 12 Q HN 0.604 nan 8.270 nan 0.000 0.441 13 V N 2.888 122.864 119.914 0.103 0.000 2.513 13 V HA 0.666 4.786 4.120 0.001 0.000 0.299 13 V C -0.135 176.026 176.094 0.112 0.000 1.035 13 V CA -0.676 61.707 62.300 0.138 0.000 0.889 13 V CB 1.425 33.359 31.823 0.185 0.000 0.988 13 V HN 0.945 nan 8.190 nan 0.000 0.440 14 A N 3.579 126.494 122.820 0.157 0.000 2.286 14 A HA 0.976 5.296 4.320 0.001 0.000 0.286 14 A C 0.095 177.552 177.584 -0.212 0.000 1.097 14 A CA 0.204 52.305 52.037 0.106 0.000 0.821 14 A CB 1.069 20.261 19.000 0.321 0.000 1.076 14 A HN 1.692 nan 8.150 nan 0.000 0.490 15 A N 1.111 123.570 122.820 -0.601 0.000 2.608 15 A HA 0.818 5.139 4.320 0.001 0.000 0.292 15 A C -3.187 173.790 177.584 -1.012 0.000 1.066 15 A CA -1.256 49.943 52.037 -1.396 0.000 0.676 15 A CB 1.099 19.295 19.000 -1.338 0.000 1.277 15 A HN 0.597 nan 8.150 nan 0.000 0.413 16 P HA 0.340 nan 4.420 nan 0.000 0.276 16 P C 0.250 177.409 177.300 -0.236 0.000 1.261 16 P CA -0.252 62.640 63.100 -0.346 0.000 0.800 16 P CB 0.755 32.381 31.700 -0.124 0.000 1.066 17 V N 0.610 120.467 119.914 -0.096 0.000 2.788 17 V HA 0.218 4.338 4.120 0.001 0.000 0.307 17 V C 1.546 177.613 176.094 -0.045 0.000 1.069 17 V CA 2.094 64.359 62.300 -0.059 0.000 1.173 17 V CB -0.634 31.178 31.823 -0.018 0.000 0.925 17 V HN 1.035 nan 8.190 nan 0.000 0.492 18 G N 3.743 112.525 108.800 -0.030 0.000 2.148 18 G HA2 -0.311 3.650 3.960 0.001 0.000 0.254 18 G HA3 -0.311 3.650 3.960 0.001 0.000 0.254 18 G C 0.859 175.775 174.900 0.027 0.000 0.981 18 G CA 0.758 45.861 45.100 0.004 0.000 0.670 18 G HN 1.871 nan 8.290 nan 0.000 0.528 19 C N -1.015 118.267 119.300 -0.031 0.000 2.491 19 C HA 0.417 4.877 4.460 0.001 0.000 0.277 19 C C 2.132 177.247 174.990 0.208 0.000 1.455 19 C CA 0.902 59.936 59.018 0.027 0.000 1.758 19 C CB -0.490 26.990 27.740 -0.433 0.000 1.745 19 C HN 0.502 nan 8.230 nan 0.000 0.558 20 E N 1.801 122.081 120.200 0.134 0.000 2.051 20 E HA -0.134 4.216 4.350 0.001 0.000 0.192 20 E C 2.074 178.804 176.600 0.216 0.000 0.991 20 E CA 1.782 58.280 56.400 0.163 0.000 0.799 20 E CB -0.309 29.440 29.700 0.081 0.000 0.748 20 E HN 0.728 nan 8.360 nan 0.000 0.449 21 E N 0.599 120.900 120.200 0.169 0.000 2.085 21 E HA -0.202 4.149 4.350 0.001 0.000 0.194 21 E C 1.989 178.700 176.600 0.184 0.000 0.994 21 E CA 1.261 57.754 56.400 0.154 0.000 0.801 21 E CB -0.043 29.722 29.700 0.108 0.000 0.743 21 E HN 0.295 nan 8.360 nan 0.000 0.453 22 E N 0.065 120.394 120.200 0.216 0.000 2.107 22 E HA -0.130 4.221 4.350 0.001 0.000 0.191 22 E C 2.040 178.796 176.600 0.260 0.000 0.982 22 E CA 0.720 57.224 56.400 0.174 0.000 0.809 22 E CB -0.044 29.726 29.700 0.117 0.000 0.756 22 E HN 0.249 nan 8.360 nan 0.000 0.459 23 A N 1.356 124.476 122.820 0.501 0.000 1.898 23 A HA -0.169 4.152 4.320 0.001 0.000 0.216 23 A C 2.040 179.965 177.584 0.569 0.000 1.181 23 A CA 1.141 53.584 52.037 0.678 0.000 0.620 23 A CB -0.294 19.141 19.000 0.725 0.000 0.819 23 A HN 0.064 nan 8.150 nan 0.000 0.442 24 R N -0.589 120.207 120.500 0.493 0.000 2.075 24 R HA -0.052 4.288 4.340 0.001 0.000 0.232 24 R C 2.412 178.860 176.300 0.245 0.000 1.126 24 R CA 1.203 57.570 56.100 0.446 0.000 0.963 24 R CB -0.418 30.078 30.300 0.328 0.000 0.858 24 R HN 0.497 nan 8.270 nan 0.000 0.435 25 A N 0.097 123.031 122.820 0.190 0.000 2.015 25 A HA -0.139 4.182 4.320 0.001 0.000 0.219 25 A C 1.762 179.390 177.584 0.074 0.000 1.163 25 A CA 0.912 53.014 52.037 0.109 0.000 0.646 25 A CB -0.291 18.762 19.000 0.089 0.000 0.806 25 A HN 0.359 nan 8.150 nan 0.000 0.448 26 F N -1.570 118.329 119.950 -0.085 0.000 2.289 26 F HA 0.127 4.654 4.527 0.001 0.000 0.280 26 F C 2.052 177.663 175.800 -0.316 0.000 1.045 26 F CA 0.856 58.718 58.000 -0.230 0.000 1.236 26 F CB -0.313 38.463 39.000 -0.374 0.000 1.116 26 F HN 0.177 nan 8.300 nan 0.000 0.550 27 Y N 0.697 120.870 120.300 -0.212 0.000 2.181 27 Y HA -0.027 4.523 4.550 0.001 0.000 0.288 27 Y C 2.598 178.124 175.900 -0.622 0.000 1.146 27 Y CA 1.586 59.311 58.100 -0.625 0.000 1.164 27 Y CB -1.182 36.606 38.460 -1.120 0.000 0.982 27 Y HN 0.209 nan 8.280 nan 0.000 0.515 28 G N -0.807 107.831 108.800 -0.270 0.000 2.518 28 G HA2 -0.105 3.855 3.960 0.001 0.000 0.213 28 G HA3 -0.105 3.855 3.960 0.001 0.000 0.213 28 G C 1.504 176.392 174.900 -0.019 0.000 1.226 28 G CA 0.406 45.514 45.100 0.014 0.000 0.822 28 G HN 0.174 nan 8.290 nan 0.000 0.546 29 E N 0.086 120.276 120.200 -0.015 0.000 2.299 29 E HA 0.017 4.367 4.350 0.001 0.000 0.193 29 E C 2.513 179.063 176.600 -0.084 0.000 0.998 29 E CA 0.732 57.120 56.400 -0.022 0.000 0.851 29 E CB 0.206 29.916 29.700 0.015 0.000 0.795 29 E HN 0.332 nan 8.360 nan 0.000 0.492 30 T N 0.737 115.185 114.554 -0.177 0.000 3.004 30 T HA 0.092 4.443 4.350 0.001 0.000 0.243 30 T C 1.780 176.300 174.700 -0.301 0.000 1.020 30 T CA 0.115 62.066 62.100 -0.249 0.000 1.145 30 T CB 0.315 68.997 68.868 -0.310 0.000 0.876 30 T HN 0.018 nan 8.240 nan 0.000 0.449 31 I N 1.049 121.372 120.570 -0.412 0.000 3.030 31 I HA 0.241 4.411 4.170 0.001 0.000 0.270 31 I C 1.620 177.692 176.117 -0.075 0.000 1.211 31 I CA 0.639 61.789 61.300 -0.250 0.000 1.479 31 I CB -1.828 35.939 38.000 -0.388 0.000 1.105 31 I HN 0.438 nan 8.210 nan 0.000 0.447 35 E N 5.284 125.651 120.200 0.278 0.000 2.384 35 E HA 0.251 4.601 4.350 0.001 0.000 0.266 35 E C -0.075 176.506 176.600 -0.032 0.000 1.012 35 E CA -0.164 56.244 56.400 0.013 0.000 0.901 35 E CB 0.593 30.251 29.700 -0.070 0.000 0.967 35 E HN 0.446 nan 8.360 nan 0.000 0.435 36 I N 1.238 121.755 120.570 -0.088 0.000 2.740 36 I HA 0.618 4.789 4.170 0.001 0.000 0.303 36 I C -2.571 173.468 176.117 -0.131 0.000 1.044 36 I CA -3.079 58.201 61.300 -0.034 0.000 1.064 36 I CB 1.872 39.916 38.000 0.073 0.000 1.249 36 I HN 0.304 nan 8.210 nan 0.000 0.433 37 P HA 0.310 nan 4.420 nan 0.000 0.278 37 P C -1.213 175.827 177.300 -0.433 0.000 1.238 37 P CA -0.420 62.530 63.100 -0.250 0.000 0.794 37 P CB 0.685 32.280 31.700 -0.174 0.000 0.955 38 K N 2.961 122.972 120.400 -0.648 0.000 2.154 38 K HA 0.346 4.667 4.320 0.001 0.000 0.264 38 K C -2.177 174.026 176.600 -0.663 0.000 1.008 38 K CA -1.656 53.973 56.287 -1.098 0.000 0.937 38 K CB -0.367 31.460 32.500 -1.121 0.000 1.002 38 K HN 0.349 nan 8.250 nan 0.000 0.469 39 P HA -0.086 nan 4.420 nan 0.000 0.265 39 P C 0.296 177.443 177.300 -0.254 0.000 1.187 39 P CA 0.287 63.200 63.100 -0.312 0.000 0.766 39 P CB 0.623 32.200 31.700 -0.206 0.000 0.820 40 E N 3.200 123.300 120.200 -0.166 0.000 2.114 40 E HA -0.273 4.077 4.350 0.001 0.000 0.199 40 E C 1.408 177.938 176.600 -0.117 0.000 1.008 40 E CA 1.804 58.125 56.400 -0.132 0.000 0.810 40 E CB -0.328 29.319 29.700 -0.090 0.000 0.739 40 E HN 0.496 nan 8.360 nan 0.000 0.456 41 E N -0.040 120.103 120.200 -0.095 0.000 2.482 41 E HA -0.108 4.242 4.350 0.001 0.000 0.196 41 E C 1.668 178.225 176.600 -0.072 0.000 1.047 41 E CA 0.507 56.867 56.400 -0.067 0.000 0.869 41 E CB -0.108 29.569 29.700 -0.039 0.000 0.836 41 E HN 0.410 nan 8.360 nan 0.000 0.520 42 L N -0.158 120.994 121.223 -0.119 0.000 2.664 42 L HA 0.218 4.559 4.340 0.001 0.000 0.233 42 L C 2.150 178.923 176.870 -0.163 0.000 1.113 42 L CA -0.177 54.591 54.840 -0.120 0.000 0.896 42 L CB 0.088 42.071 42.059 -0.127 0.000 1.163 42 L HN -0.071 nan 8.230 nan 0.000 0.497 43 K N 1.679 121.967 120.400 -0.185 0.000 2.063 43 K HA -0.200 4.120 4.320 0.001 0.000 0.208 43 K C 1.977 178.505 176.600 -0.119 0.000 1.048 43 K CA 1.752 57.930 56.287 -0.182 0.000 0.928 43 K CB -0.053 32.349 32.500 -0.162 0.000 0.713 43 K HN 0.333 nan 8.250 nan 0.000 0.442 44 K N 0.706 121.054 120.400 -0.087 0.000 2.442 44 K HA -0.144 4.176 4.320 0.001 0.000 0.199 44 K C 1.406 177.977 176.600 -0.048 0.000 1.044 44 K CA 1.197 57.449 56.287 -0.059 0.000 0.941 44 K CB -0.054 32.419 32.500 -0.044 0.000 0.759 44 K HN 0.085 nan 8.250 nan 0.000 0.472 45 R N 0.867 121.336 120.500 -0.052 0.000 2.297 45 R HA 0.090 4.430 4.340 0.001 0.000 0.197 45 R C 0.456 176.735 176.300 -0.035 0.000 0.943 45 R CA 0.382 56.463 56.100 -0.031 0.000 1.038 45 R CB 0.156 30.448 30.300 -0.012 0.000 0.957 45 R HN 0.444 nan 8.270 nan 0.000 0.484 46 G N 0.163 108.930 108.800 -0.056 0.000 2.787 46 G HA2 0.120 4.080 3.960 0.001 0.000 0.685 46 G HA3 0.120 4.080 3.960 0.001 0.000 0.685 46 G C 0.059 174.930 174.900 -0.049 0.000 1.437 46 G CA -0.579 44.490 45.100 -0.052 0.000 0.872 46 G HN 0.615 nan 8.290 nan 0.000 0.566 47 G N -1.742 107.033 108.800 -0.042 0.000 2.592 47 G HA2 0.450 4.411 3.960 0.001 0.000 0.684 47 G HA3 0.450 4.411 3.960 0.001 0.000 0.684 47 G C -0.169 174.713 174.900 -0.029 0.000 1.291 47 G CA 0.218 45.312 45.100 -0.010 0.000 0.891 47 G HN 2.408 nan 8.290 nan 0.000 0.544 48 C N -1.383 117.935 119.300 0.029 0.000 3.086 48 C HA 0.853 5.314 4.460 0.001 0.000 0.311 48 C C -1.081 173.919 174.990 0.017 0.000 1.260 48 C CA -0.867 58.081 59.018 -0.117 0.000 1.426 48 C CB 1.545 29.198 27.740 -0.144 0.000 1.826 48 C HN 0.727 nan 8.230 nan 0.000 0.474 49 W N 1.218 122.175 121.300 -0.572 0.000 2.666 49 W HA 0.793 5.453 4.660 0.000 0.000 0.334 49 W C -0.816 175.309 176.519 -0.657 0.000 1.051 49 W CA -1.035 56.035 57.345 -0.458 0.000 1.224 49 W CB 0.719 29.915 29.460 -0.439 0.000 1.405 49 W HN 0.466 nan 8.180 nan 0.000 0.513 50 F N 1.175 121.249 119.950 0.207 0.000 2.599 50 F HA 0.413 4.941 4.527 0.001 0.000 0.311 50 F C 0.111 175.990 175.800 0.132 0.000 1.076 50 F CA -1.398 56.688 58.000 0.144 0.000 0.937 50 F CB 1.999 41.063 39.000 0.107 0.000 1.282 50 F HN 0.022 nan 8.300 nan 0.000 0.460 51 K N 1.689 122.267 120.400 0.297 0.000 2.130 51 K HA 0.731 5.051 4.320 0.001 0.000 0.268 51 K C -1.507 175.197 176.600 0.175 0.000 0.983 51 K CA -0.518 55.891 56.287 0.203 0.000 0.893 51 K CB 0.991 33.584 32.500 0.154 0.000 1.066 51 K HN 0.836 nan 8.250 nan 0.000 0.450 52 C N 2.812 122.207 119.300 0.159 0.000 2.654 52 C HA 0.789 5.250 4.460 0.001 0.000 0.315 52 C C 0.718 175.790 174.990 0.137 0.000 1.054 52 C CA -0.345 58.755 59.018 0.136 0.000 1.419 52 C CB -0.391 27.459 27.740 0.184 0.000 1.889 52 C HN 1.141 nan 8.230 nan 0.000 0.447 53 G N 4.133 112.993 108.800 0.100 0.000 2.550 53 G HA2 -0.277 3.683 3.960 0.001 0.000 0.277 53 G HA3 -0.277 3.683 3.960 0.001 0.000 0.277 53 G C 0.533 175.480 174.900 0.079 0.000 1.190 53 G CA 0.662 45.811 45.100 0.083 0.000 0.971 53 G HN 0.726 nan 8.290 nan 0.000 0.559 54 N N 1.685 120.425 118.700 0.066 0.000 2.449 54 N HA 0.141 4.881 4.740 0.001 0.000 0.191 54 N C 0.786 176.336 175.510 0.068 0.000 1.161 54 N CA 0.967 54.052 53.050 0.058 0.000 0.863 54 N CB 0.394 38.904 38.487 0.037 0.000 0.980 54 N HN 0.545 nan 8.380 nan 0.000 0.458 55 Q N -0.187 119.667 119.800 0.091 0.000 2.418 55 Q HA 0.485 4.825 4.340 0.001 0.000 0.276 55 Q C -0.571 175.505 176.000 0.126 0.000 1.081 55 Q CA -0.493 55.367 55.803 0.094 0.000 0.864 55 Q CB 1.962 30.755 28.738 0.092 0.000 1.384 55 Q HN 0.060 nan 8.270 nan 0.000 0.467 56 E N 0.075 120.342 120.200 0.112 0.000 2.359 56 E HA 0.643 4.994 4.350 0.001 0.000 0.266 56 E C -1.194 175.484 176.600 0.130 0.000 0.920 56 E CA -0.860 55.618 56.400 0.131 0.000 0.788 56 E CB 2.633 32.383 29.700 0.084 0.000 1.279 56 E HN 0.458 nan 8.360 nan 0.000 0.438 57 I N 0.859 121.549 120.570 0.201 0.000 2.436 57 I HA 0.301 4.472 4.170 0.001 0.000 0.289 57 I C -1.286 174.951 176.117 0.200 0.000 1.010 57 I CA -0.441 60.964 61.300 0.174 0.000 1.098 57 I CB 0.881 39.016 38.000 0.224 0.000 1.266 57 I HN 0.556 nan 8.210 nan 0.000 0.434 58 H N 7.795 126.772 119.070 -0.156 0.000 2.551 58 H HA 0.401 4.958 4.556 0.001 0.000 0.321 58 H C -0.746 174.571 175.328 -0.019 0.000 1.028 58 H CA -1.163 54.723 56.048 -0.271 0.000 1.215 58 H CB 1.465 30.858 29.762 -0.617 0.000 1.414 58 H HN 0.343 nan 8.280 nan 0.000 0.480 59 I N 3.455 124.139 120.570 0.189 0.000 2.301 59 I HA 0.162 4.332 4.170 0.001 0.000 0.292 59 I C 1.010 177.185 176.117 0.096 0.000 1.046 59 I CA -0.059 61.309 61.300 0.113 0.000 1.282 59 I CB 0.572 38.664 38.000 0.154 0.000 1.409 59 I HN 0.678 nan 8.210 nan 0.000 0.484 60 G N 5.911 114.746 108.800 0.057 0.000 2.415 60 G HA2 0.528 4.488 3.960 0.001 0.000 0.327 60 G HA3 0.528 4.488 3.960 0.001 0.000 0.327 60 G C -0.519 174.363 174.900 -0.031 0.000 1.182 60 G CA -0.394 44.739 45.100 0.055 0.000 0.924 60 G HN 0.303 nan 8.290 nan 0.000 0.470 61 V N 2.145 122.035 119.914 -0.039 0.000 2.572 61 V HA 0.196 4.317 4.120 0.001 0.000 0.291 61 V C 0.333 176.416 176.094 -0.020 0.000 1.039 61 V CA 0.094 62.348 62.300 -0.077 0.000 1.055 61 V CB 0.937 32.721 31.823 -0.066 0.000 0.969 61 V HN 0.738 nan 8.190 nan 0.000 0.482 62 E N 2.417 122.612 120.200 -0.007 0.000 2.256 62 E HA 0.275 4.625 4.350 0.001 0.000 0.267 62 E C 0.198 176.838 176.600 0.067 0.000 0.892 62 E CA -0.696 55.741 56.400 0.062 0.000 0.775 62 E CB 2.213 31.999 29.700 0.142 0.000 1.207 62 E HN 0.608 nan 8.360 nan 0.000 0.420 63 Q N 1.917 121.752 119.800 0.058 0.000 2.084 63 Q HA -0.111 4.230 4.340 0.001 0.000 0.202 63 Q C -0.291 175.753 176.000 0.072 0.000 0.978 63 Q CA 1.832 57.666 55.803 0.052 0.000 0.844 63 Q CB 0.101 28.861 28.738 0.037 0.000 0.898 63 Q HN 0.405 nan 8.270 nan 0.000 0.426 64 N N 0.148 118.898 118.700 0.083 0.000 2.804 64 N HA 0.197 4.937 4.740 0.001 0.000 0.251 64 N C -1.744 173.829 175.510 0.105 0.000 1.250 64 N CA -0.409 52.688 53.050 0.079 0.000 0.820 64 N CB 0.599 39.108 38.487 0.038 0.000 1.156 64 N HN 0.125 nan 8.380 nan 0.000 0.512 65 F N 2.052 122.004 119.950 0.002 0.000 2.456 65 F HA 0.349 4.876 4.527 0.001 0.000 0.358 65 F C -0.313 175.497 175.800 0.017 0.000 1.095 65 F CA -0.338 57.664 58.000 0.003 0.000 1.216 65 F CB 0.439 39.431 39.000 -0.013 0.000 1.125 65 F HN 0.278 nan 8.300 nan 0.000 0.549 66 N N 7.351 125.534 118.700 -0.862 0.000 2.258 66 N HA 0.366 5.107 4.740 0.001 0.000 0.299 66 N C -2.837 172.021 175.510 -1.086 0.000 1.047 66 N CA -1.316 51.181 53.050 -0.922 0.000 0.814 66 N CB 2.116 40.381 38.487 -0.370 0.000 1.413 66 N HN 0.350 nan 8.380 nan 0.000 0.478 67 P HA 0.149 nan 4.420 nan 0.000 0.272 67 P C -0.998 176.258 177.300 -0.074 0.000 1.230 67 P CA -0.406 62.552 63.100 -0.236 0.000 0.788 67 P CB 0.681 32.399 31.700 0.030 0.000 0.949 68 A N 2.790 125.651 122.820 0.068 0.000 2.260 68 A HA 0.270 4.590 4.320 0.001 0.000 0.312 68 A C 1.011 178.625 177.584 0.050 0.000 1.321 68 A CA -0.395 51.674 52.037 0.053 0.000 0.928 68 A CB 0.051 19.107 19.000 0.092 0.000 1.158 68 A HN 0.329 nan 8.150 nan 0.000 0.542 69 K N 1.793 122.197 120.400 0.008 0.000 2.334 69 K HA 0.097 4.417 4.320 0.001 0.000 0.195 69 K C 1.448 178.026 176.600 -0.036 0.000 1.045 69 K CA 0.815 57.091 56.287 -0.019 0.000 1.004 69 K CB 0.327 32.805 32.500 -0.036 0.000 0.837 69 K HN 0.765 nan 8.250 nan 0.000 0.510 70 R N 0.470 120.971 120.500 0.002 0.000 2.013 70 R HA 0.297 4.637 4.340 0.001 0.000 0.198 70 R C 0.654 177.033 176.300 0.131 0.000 1.407 70 R CA 0.269 56.380 56.100 0.019 0.000 1.140 70 R CB -0.315 29.984 30.300 -0.002 0.000 1.011 70 R HN -0.034 nan 8.270 nan 0.000 0.472 71 A N 3.088 125.956 122.820 0.079 0.000 2.483 71 A HA 0.204 4.524 4.320 0.001 0.000 0.238 71 A C -0.313 177.340 177.584 0.114 0.000 1.070 71 A CA 0.343 52.405 52.037 0.042 0.000 0.770 71 A CB -0.148 18.846 19.000 -0.009 0.000 1.008 71 A HN 0.646 nan 8.150 nan 0.000 0.497 72 H N 0.243 119.297 119.070 -0.027 0.000 3.005 72 H HA 0.482 5.038 4.556 0.001 0.000 0.311 72 H C -3.395 171.890 175.328 -0.071 0.000 1.366 72 H CA -1.384 54.653 56.048 -0.019 0.000 1.210 72 H CB 0.392 30.154 29.762 -0.000 0.000 1.894 72 H HN 0.532 nan 8.280 nan 0.000 0.520 73 P HA 0.501 nan 4.420 nan 0.000 0.282 73 P C -0.871 176.267 177.300 -0.270 0.000 1.249 73 P CA -0.521 62.420 63.100 -0.264 0.000 0.806 73 P CB 1.400 32.891 31.700 -0.348 0.000 0.984 74 A N 2.674 125.246 122.820 -0.413 0.000 2.304 74 A HA 0.634 4.955 4.320 0.001 0.000 0.314 74 A C -0.923 176.389 177.584 -0.453 0.000 1.187 74 A CA -0.576 51.280 52.037 -0.303 0.000 0.810 74 A CB 0.145 19.082 19.000 -0.106 0.000 1.183 74 A HN 0.372 nan 8.150 nan 0.000 0.487 75 F N 1.073 120.979 119.950 -0.074 0.000 2.404 75 F HA 0.398 4.925 4.527 0.000 0.000 0.339 75 F C 0.063 175.908 175.800 0.075 0.000 1.105 75 F CA -0.322 57.701 58.000 0.038 0.000 1.087 75 F CB 1.088 40.146 39.000 0.097 0.000 1.143 75 F HN 0.608 nan 8.300 nan 0.000 0.491 76 Y N 2.545 122.950 120.300 0.174 0.000 2.335 76 Y HA 0.550 5.100 4.550 0.001 0.000 0.331 76 Y C -0.715 175.229 175.900 0.075 0.000 1.094 76 Y CA -0.451 57.704 58.100 0.093 0.000 1.253 76 Y CB 0.814 39.304 38.460 0.049 0.000 1.203 76 Y HN 0.313 nan 8.280 nan 0.000 0.508 77 V N 7.663 127.370 119.914 -0.345 0.000 2.531 77 V HA 0.278 4.398 4.120 0.001 0.000 0.301 77 V C -0.336 175.639 176.094 -0.199 0.000 1.034 77 V CA -1.186 60.967 62.300 -0.246 0.000 0.865 77 V CB 1.713 33.342 31.823 -0.324 0.000 0.995 77 V HN 0.673 nan 8.190 nan 0.000 0.424 78 L N 5.206 126.405 121.223 -0.039 0.000 2.380 78 L HA 0.404 4.744 4.340 0.001 0.000 0.273 78 L C 0.665 177.530 176.870 -0.009 0.000 1.138 78 L CA -0.363 54.492 54.840 0.025 0.000 0.832 78 L CB 0.555 42.645 42.059 0.053 0.000 1.124 78 L HN 0.672 nan 8.230 nan 0.000 0.454 79 K N 3.264 123.676 120.400 0.020 0.000 3.244 79 K HA -0.237 4.084 4.320 0.001 0.000 0.270 79 K C 0.768 177.405 176.600 0.061 0.000 1.016 79 K CA 0.434 56.742 56.287 0.034 0.000 0.754 79 K CB -1.321 31.200 32.500 0.035 0.000 1.326 79 K HN 0.671 nan 8.250 nan 0.000 0.465 80 I N 0.251 120.856 120.570 0.058 0.000 2.248 80 I HA -0.303 3.867 4.170 0.001 0.000 0.248 80 I C 2.098 178.318 176.117 0.172 0.000 1.107 80 I CA 1.900 63.291 61.300 0.153 0.000 1.373 80 I CB 0.057 38.137 38.000 0.133 0.000 1.055 80 I HN 0.295 nan 8.210 nan 0.000 0.418 81 D N 0.495 120.941 120.400 0.077 0.000 2.117 81 D HA -0.262 4.378 4.640 0.001 0.000 0.198 81 D C 2.059 178.353 176.300 -0.010 0.000 0.982 81 D CA 1.422 55.429 54.000 0.012 0.000 0.828 81 D CB -0.057 40.744 40.800 0.001 0.000 0.967 81 D HN 0.480 nan 8.370 nan 0.000 0.464 82 E N -1.053 119.163 120.200 0.026 0.000 2.058 82 E HA -0.213 4.138 4.350 0.001 0.000 0.194 82 E C 2.101 178.720 176.600 0.033 0.000 0.997 82 E CA 0.788 57.199 56.400 0.018 0.000 0.801 82 E CB -0.347 29.374 29.700 0.034 0.000 0.746 82 E HN 0.259 nan 8.360 nan 0.000 0.450 83 F N 1.884 121.786 119.950 -0.080 0.000 2.095 83 F HA -0.201 4.327 4.527 0.001 0.000 0.298 83 F C 2.242 177.956 175.800 -0.144 0.000 1.104 83 F CA 2.071 60.005 58.000 -0.109 0.000 1.232 83 F CB -0.331 38.606 39.000 -0.105 0.000 0.987 83 F HN -0.105 nan 8.300 nan 0.000 0.475 84 K N -0.326 119.909 120.400 -0.275 0.000 2.032 84 K HA -0.223 4.098 4.320 0.001 0.000 0.209 84 K C 2.123 178.434 176.600 -0.482 0.000 1.048 84 K CA 1.693 57.605 56.287 -0.624 0.000 0.927 84 K CB -0.166 31.887 32.500 -0.745 0.000 0.712 84 K HN 0.269 nan 8.250 nan 0.000 0.441 85 Q N 0.545 120.169 119.800 -0.295 0.000 2.124 85 Q HA -0.147 4.193 4.340 0.001 0.000 0.202 85 Q C 1.885 177.757 176.000 -0.213 0.000 0.977 85 Q CA 1.150 56.823 55.803 -0.217 0.000 0.850 85 Q CB -0.084 28.572 28.738 -0.137 0.000 0.901 85 Q HN 0.388 nan 8.270 nan 0.000 0.429 86 E N 0.665 120.729 120.200 -0.227 0.000 2.110 86 E HA -0.105 4.246 4.350 0.001 0.000 0.193 86 E C 2.239 178.672 176.600 -0.278 0.000 0.988 86 E CA 0.603 56.876 56.400 -0.212 0.000 0.804 86 E CB -0.235 29.366 29.700 -0.165 0.000 0.745 86 E HN 0.363 nan 8.360 nan 0.000 0.458 87 L N 0.229 121.196 121.223 -0.427 0.000 2.027 87 L HA -0.123 4.217 4.340 0.001 0.000 0.206 87 L C 2.622 179.350 176.870 -0.236 0.000 1.074 87 L CA 0.980 55.593 54.840 -0.379 0.000 0.745 87 L CB -0.529 41.234 42.059 -0.494 0.000 0.898 87 L HN 0.086 nan 8.230 nan 0.000 0.433 88 I N 0.018 120.442 120.570 -0.244 0.000 2.208 88 I HA -0.318 3.853 4.170 0.001 0.000 0.245 88 I C 2.653 178.695 176.117 -0.127 0.000 1.097 88 I CA 1.383 62.581 61.300 -0.171 0.000 1.363 88 I CB -0.288 37.604 38.000 -0.180 0.000 1.051 88 I HN 0.208 nan 8.210 nan 0.000 0.413 89 K N 0.481 120.802 120.400 -0.131 0.000 2.113 89 K HA -0.234 4.087 4.320 0.001 0.000 0.208 89 K C 1.757 178.306 176.600 -0.085 0.000 1.047 89 K CA 1.485 57.714 56.287 -0.098 0.000 0.928 89 K CB -0.064 32.378 32.500 -0.096 0.000 0.716 89 K HN 0.420 nan 8.250 nan 0.000 0.446 90 Q N -1.031 118.709 119.800 -0.100 0.000 2.322 90 Q HA 0.072 4.413 4.340 0.001 0.000 0.203 90 Q C 0.616 176.581 176.000 -0.058 0.000 0.923 90 Q CA 0.401 56.157 55.803 -0.078 0.000 0.949 90 Q CB 0.811 29.492 28.738 -0.095 0.000 1.039 90 Q HN 0.545 nan 8.270 nan 0.000 0.496 91 G N 0.820 109.585 108.800 -0.058 0.000 2.179 91 G HA2 -0.232 3.728 3.960 0.001 0.000 0.260 91 G HA3 -0.232 3.728 3.960 0.001 0.000 0.260 91 G C 0.182 175.065 174.900 -0.028 0.000 0.977 91 G CA -0.346 44.730 45.100 -0.040 0.000 0.641 91 G HN 0.288 nan 8.290 nan 0.000 0.533 92 I N 1.431 121.981 120.570 -0.032 0.000 2.556 92 I HA 0.226 4.397 4.170 0.001 0.000 0.284 92 I C 0.874 176.988 176.117 -0.005 0.000 1.114 92 I CA -0.526 60.779 61.300 0.008 0.000 1.418 92 I CB 1.005 39.026 38.000 0.035 0.000 1.394 92 I HN 0.431 nan 8.210 nan 0.000 0.552 93 E N 6.357 126.570 120.200 0.022 0.000 2.259 93 E HA 0.407 4.758 4.350 0.001 0.000 0.281 93 E C -0.915 175.724 176.600 0.065 0.000 1.037 93 E CA -0.562 55.851 56.400 0.021 0.000 0.854 93 E CB 1.283 30.995 29.700 0.020 0.000 1.051 93 E HN 0.480 nan 8.360 nan 0.000 0.409 94 V N 2.791 122.727 119.914 0.037 0.000 2.715 94 V HA 0.638 4.758 4.120 0.001 0.000 0.310 94 V C -0.545 175.617 176.094 0.114 0.000 1.054 94 V CA -0.799 61.565 62.300 0.105 0.000 0.928 94 V CB 1.531 33.288 31.823 -0.110 0.000 1.007 94 V HN 0.692 nan 8.190 nan 0.000 0.437 95 I N 3.508 124.214 120.570 0.226 0.000 2.448 95 I HA 0.402 4.572 4.170 0.001 0.000 0.281 95 I C -0.491 175.748 176.117 0.204 0.000 1.027 95 I CA -0.435 60.980 61.300 0.193 0.000 1.111 95 I CB 1.409 39.538 38.000 0.214 0.000 1.236 95 I HN 0.676 nan 8.210 nan 0.000 0.452 96 D N 5.251 125.711 120.400 0.100 0.000 2.382 96 D HA 0.109 4.750 4.640 0.001 0.000 0.240 96 D C -0.547 175.696 176.300 -0.094 0.000 1.146 96 D CA 0.605 54.602 54.000 -0.006 0.000 0.897 96 D CB 1.495 42.279 40.800 -0.026 0.000 1.197 96 D HN 0.428 nan 8.370 nan 0.000 0.432 97 D N 0.075 120.297 120.400 -0.296 0.000 2.936 97 D HA 0.092 4.732 4.640 0.001 0.000 0.238 97 D C -0.282 175.762 176.300 -0.428 0.000 1.248 97 D CA -0.395 53.469 54.000 -0.227 0.000 0.903 97 D CB 0.752 41.567 40.800 0.025 0.000 1.544 97 D HN 0.382 nan 8.370 nan 0.000 0.543 98 H N 2.109 121.223 119.070 0.072 0.000 2.672 98 H HA 0.248 4.805 4.556 0.001 0.000 0.277 98 H C 1.367 176.727 175.328 0.053 0.000 1.074 98 H CA 0.200 56.280 56.048 0.054 0.000 1.173 98 H CB 0.904 30.692 29.762 0.044 0.000 1.558 98 H HN 0.451 nan 8.280 nan 0.000 0.539 99 A N 1.475 124.366 122.820 0.119 0.000 1.972 99 A HA -0.136 4.185 4.320 0.001 0.000 0.219 99 A C 1.628 179.259 177.584 0.079 0.000 1.169 99 A CA 0.766 52.861 52.037 0.097 0.000 0.635 99 A CB -0.227 18.828 19.000 0.091 0.000 0.810 99 A HN 0.169 nan 8.150 nan 0.000 0.446 100 R N 0.263 120.805 120.500 0.070 0.000 2.215 100 R HA 0.273 4.614 4.340 0.001 0.000 0.336 100 R C -2.119 174.218 176.300 0.062 0.000 0.996 100 R CA -1.839 54.296 56.100 0.058 0.000 0.847 100 R CB 1.150 31.480 30.300 0.050 0.000 1.127 100 R HN 0.160 nan 8.270 nan 0.000 0.465 101 P HA -0.033 nan 4.420 nan 0.000 0.235 101 P C -0.220 177.115 177.300 0.057 0.000 1.177 101 P CA 0.727 63.865 63.100 0.063 0.000 0.785 101 P CB 0.345 32.077 31.700 0.053 0.000 0.885 102 D N -0.488 119.943 120.400 0.051 0.000 2.340 102 D HA 0.065 4.706 4.640 0.001 0.000 0.220 102 D C 0.347 176.679 176.300 0.054 0.000 1.039 102 D CA 0.070 54.100 54.000 0.050 0.000 0.866 102 D CB 0.236 41.063 40.800 0.046 0.000 0.913 102 D HN 0.055 nan 8.370 nan 0.000 0.523 103 V N 1.168 121.113 119.914 0.051 0.000 2.808 103 V HA 0.303 4.423 4.120 0.001 0.000 0.308 103 V C -0.333 175.779 176.094 0.029 0.000 1.099 103 V CA -0.936 61.387 62.300 0.039 0.000 0.920 103 V CB 2.753 34.596 31.823 0.032 0.000 1.014 103 V HN -0.040 nan 8.190 nan 0.000 0.425 104 I N 5.599 126.179 120.570 0.017 0.000 2.331 104 I HA 0.648 4.819 4.170 0.001 0.000 0.292 104 I C 0.232 176.345 176.117 -0.006 0.000 0.998 104 I CA -0.276 61.037 61.300 0.023 0.000 1.267 104 I CB 0.917 38.946 38.000 0.048 0.000 1.386 104 I HN 0.732 nan 8.210 nan 0.000 0.476 105 R N 6.147 126.627 120.500 -0.032 0.000 2.739 105 R HA 0.777 5.117 4.340 0.001 0.000 0.271 105 R C -1.655 174.602 176.300 -0.073 0.000 1.010 105 R CA -0.804 55.234 56.100 -0.105 0.000 0.897 105 R CB 2.047 32.215 30.300 -0.221 0.000 1.236 105 R HN 0.513 nan 8.270 nan 0.000 0.466 106 F N -1.240 118.544 119.950 -0.276 0.000 2.662 106 F HA 0.670 5.198 4.527 0.001 0.000 0.312 106 F C -1.852 173.711 175.800 -0.395 0.000 1.113 106 F CA -1.403 56.426 58.000 -0.286 0.000 0.951 106 F CB 1.260 40.219 39.000 -0.068 0.000 1.344 106 F HN 0.388 nan 8.300 nan 0.000 0.462 107 Y N 1.262 121.679 120.300 0.195 0.000 2.509 107 Y HA 0.742 5.292 4.550 0.001 0.000 0.341 107 Y C 0.027 176.068 175.900 0.234 0.000 1.038 107 Y CA -1.109 57.028 58.100 0.062 0.000 1.089 107 Y CB 2.053 40.488 38.460 -0.042 0.000 1.241 107 Y HN 0.713 nan 8.280 nan 0.000 0.468 108 V N -1.909 118.212 119.914 0.344 0.000 3.160 108 V HA 0.780 4.901 4.120 0.001 0.000 0.310 108 V C -0.689 175.503 176.094 0.164 0.000 1.181 108 V CA -0.922 61.564 62.300 0.310 0.000 1.047 108 V CB 1.963 34.066 31.823 0.467 0.000 1.068 108 V HN 0.645 nan 8.190 nan 0.000 0.441 109 S N 1.773 117.509 115.700 0.060 0.000 2.475 109 S HA 0.543 5.014 4.470 0.001 0.000 0.298 109 S C -0.695 173.702 174.600 -0.339 0.000 1.119 109 S CA -0.428 57.734 58.200 -0.063 0.000 1.085 109 S CB 1.162 64.330 63.200 -0.054 0.000 1.028 109 S HN 1.171 nan 8.310 nan 0.000 0.489 110 D N 2.501 122.620 120.400 -0.468 0.000 2.393 110 D HA 0.178 4.818 4.640 0.001 0.000 0.246 110 D C -2.026 173.763 176.300 -0.852 0.000 1.275 110 D CA -1.530 51.788 54.000 -1.137 0.000 0.979 110 D CB -0.362 40.034 40.800 -0.673 0.000 1.101 110 D HN 0.133 nan 8.370 nan 0.000 0.505 111 P HA 0.001 nan 4.420 nan 0.000 0.228 111 P C 0.300 177.181 177.300 -0.699 0.000 1.151 111 P CA 0.928 63.511 63.100 -0.861 0.000 0.770 111 P CB -0.102 30.971 31.700 -1.044 0.000 0.786 112 F N -2.427 117.494 119.950 -0.048 0.000 2.695 112 F HA 0.453 4.980 4.527 0.001 0.000 0.303 112 F C 1.776 177.719 175.800 0.237 0.000 1.091 112 F CA 0.334 58.389 58.000 0.091 0.000 1.300 112 F CB -0.560 38.404 39.000 -0.059 0.000 1.071 112 F HN -0.032 nan 8.300 nan 0.000 0.578 113 G N 0.437 109.340 108.800 0.171 0.000 2.179 113 G HA2 -0.266 3.695 3.960 0.001 0.000 0.220 113 G HA3 -0.266 3.695 3.960 0.001 0.000 0.220 113 G C -0.083 174.898 174.900 0.134 0.000 0.990 113 G CA -0.483 44.688 45.100 0.119 0.000 0.646 113 G HN 0.407 nan 8.290 nan 0.000 0.517 114 N N 0.882 119.713 118.700 0.219 0.000 2.497 114 N HA 0.374 5.115 4.740 0.001 0.000 0.268 114 N C 0.508 176.092 175.510 0.123 0.000 1.171 114 N CA -0.280 52.898 53.050 0.214 0.000 0.948 114 N CB 0.530 39.210 38.487 0.321 0.000 1.069 114 N HN 0.268 nan 8.380 nan 0.000 0.460 115 R N 3.044 123.597 120.500 0.087 0.000 2.438 115 R HA 0.217 4.558 4.340 0.001 0.000 0.287 115 R C -0.913 175.439 176.300 0.087 0.000 1.077 115 R CA -0.036 56.082 56.100 0.029 0.000 1.034 115 R CB 0.316 30.557 30.300 -0.098 0.000 0.993 115 R HN 0.513 nan 8.270 nan 0.000 0.459 116 I N 3.359 123.977 120.570 0.080 0.000 2.465 116 I HA 0.278 4.449 4.170 0.001 0.000 0.291 116 I C 0.078 176.136 176.117 -0.099 0.000 1.014 116 I CA -0.654 60.678 61.300 0.055 0.000 1.093 116 I CB 1.641 39.687 38.000 0.076 0.000 1.267 116 I HN 0.657 nan 8.210 nan 0.000 0.431 117 E N 5.033 125.149 120.200 -0.139 0.000 2.191 117 E HA 0.582 4.932 4.350 0.001 0.000 0.278 117 E C -1.538 174.711 176.600 -0.585 0.000 0.972 117 E CA -0.314 55.907 56.400 -0.299 0.000 0.804 117 E CB 1.348 31.040 29.700 -0.015 0.000 1.110 117 E HN 0.288 nan 8.360 nan 0.000 0.394 121 N N 2.731 121.488 118.700 0.095 0.000 2.508 121 N HA 0.137 4.877 4.740 0.001 0.000 0.264 121 N C -0.268 175.294 175.510 0.087 0.000 1.216 121 N CA 0.214 53.343 53.050 0.132 0.000 0.943 121 N CB 0.734 39.336 38.487 0.192 0.000 1.113 121 N HN 0.338 nan 8.380 nan 0.000 0.447 122 K N 0.000 120.441 120.400 0.068 0.000 2.780 122 K HA 0.000 4.320 4.320 0.001 0.000 0.191 122 K CA 0.000 56.321 56.287 0.057 0.000 0.838 122 K CB 0.000 32.531 32.500 0.052 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543