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 1s1i_1_U DATA FIRST_RESID 9 DATA SEQUENCE SSDRRKARKA YFTAPSSQRR VLLSAPLSKE LRAQYGIKAL PIRRDDEVLV DATA SEQUENCE VRGSKKGQEG KISSVYRLKF AVQVDKVTKE KVNGASVPIN LHPSKLVITK DATA SEQUENCE LHLDKDRKAL IQRKG 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.617 174.600 0.028 0.000 1.055 9 S CA 0.000 58.226 58.200 0.044 0.000 1.107 9 S CB 0.000 63.240 63.200 0.067 0.000 0.593 10 S N 0.711 116.426 115.700 0.024 0.000 3.270 10 S HA -0.204 4.266 4.470 0.000 0.000 0.293 10 S C 0.693 175.301 174.600 0.014 0.000 1.278 10 S CA 1.371 59.579 58.200 0.013 0.000 1.038 10 S CB -1.159 62.047 63.200 0.009 0.000 1.218 10 S HN 0.750 nan 8.310 nan 0.000 0.659 11 D N 0.295 120.708 120.400 0.021 0.000 2.078 11 D HA 0.017 4.657 4.640 0.000 0.000 0.193 11 D C 1.314 177.624 176.300 0.016 0.000 0.990 11 D CA 1.729 55.740 54.000 0.018 0.000 0.827 11 D CB 0.259 41.072 40.800 0.022 0.000 0.975 11 D HN 0.696 nan 8.370 nan 0.000 0.451 12 R N -2.755 117.757 120.500 0.021 0.000 4.683 12 R HA 0.205 4.545 4.340 0.000 0.000 0.155 12 R C 1.856 178.171 176.300 0.025 0.000 0.840 12 R CA -0.409 55.702 56.100 0.018 0.000 0.528 12 R CB 0.141 30.451 30.300 0.017 0.000 1.925 12 R HN -0.246 nan 8.270 nan 0.000 0.344 13 R N 1.552 122.068 120.500 0.027 0.000 2.083 13 R HA 0.017 4.357 4.340 0.000 0.000 0.237 13 R C 0.432 176.764 176.300 0.054 0.000 1.137 13 R CA 1.173 57.296 56.100 0.037 0.000 0.951 13 R CB -0.226 30.096 30.300 0.036 0.000 0.851 13 R HN 0.052 nan 8.270 nan 0.000 0.434 14 K N 0.556 120.986 120.400 0.050 0.000 2.344 14 K HA 0.019 4.339 4.320 0.000 0.000 0.260 14 K C 0.052 176.697 176.600 0.076 0.000 0.988 14 K CA 0.797 57.121 56.287 0.062 0.000 0.909 14 K CB 0.213 32.740 32.500 0.045 0.000 0.968 14 K HN 0.376 nan 8.250 nan 0.000 0.505 15 A N 1.961 124.846 122.820 0.108 0.000 2.183 15 A HA -0.204 4.116 4.320 0.000 0.000 0.278 15 A C 0.837 178.512 177.584 0.151 0.000 1.404 15 A CA 1.668 53.805 52.037 0.165 0.000 0.737 15 A CB -0.835 18.228 19.000 0.104 0.000 1.172 15 A HN 0.868 nan 8.150 nan 0.000 0.338 16 R N -0.226 120.417 120.500 0.237 0.000 1.452 16 R HA -0.180 4.160 4.340 0.000 0.000 0.070 16 R C 1.551 178.015 176.300 0.274 0.000 0.838 16 R CA 1.762 57.944 56.100 0.136 0.000 3.121 16 R CB -1.488 28.845 30.300 0.055 0.000 0.694 16 R HN 0.881 nan 8.270 nan 0.000 0.612 17 K N 1.180 121.689 120.400 0.181 0.000 2.002 17 K HA 0.171 4.491 4.320 0.000 0.000 0.209 17 K C 0.969 177.677 176.600 0.179 0.000 1.048 17 K CA 1.853 58.241 56.287 0.167 0.000 0.930 17 K CB -0.227 32.335 32.500 0.103 0.000 0.714 17 K HN 0.212 nan 8.250 nan 0.000 0.438 18 A N 0.049 122.955 122.820 0.143 0.000 2.774 18 A HA 0.383 4.703 4.320 0.000 0.000 0.326 18 A C -0.642 176.997 177.584 0.091 0.000 1.478 18 A CA -0.531 51.563 52.037 0.096 0.000 1.099 18 A CB -0.414 18.612 19.000 0.044 0.000 1.148 18 A HN 0.569 nan 8.150 nan 0.000 0.519 19 Y N 0.609 120.864 120.300 -0.074 0.000 3.054 19 Y HA 0.145 4.695 4.550 0.000 0.000 0.134 19 Y C 0.965 176.656 175.900 -0.349 0.000 0.934 19 Y CA 0.348 58.264 58.100 -0.306 0.000 1.895 19 Y CB -0.119 38.071 38.460 -0.450 0.000 1.298 19 Y HN 0.414 nan 8.280 nan 0.000 0.239 20 F N 1.000 121.185 119.950 0.393 0.000 2.171 20 F HA -0.050 4.477 4.527 0.000 0.000 0.300 20 F C 1.292 177.228 175.800 0.226 0.000 1.090 20 F CA 1.753 59.942 58.000 0.315 0.000 1.293 20 F CB -0.553 38.572 39.000 0.210 0.000 1.013 20 F HN -0.044 nan 8.300 nan 0.000 0.486 21 T N 1.421 116.144 114.554 0.283 0.000 3.629 21 T HA 0.700 5.050 4.350 0.000 0.000 0.317 21 T C -0.248 174.522 174.700 0.116 0.000 1.690 21 T CA 0.225 62.434 62.100 0.182 0.000 1.276 21 T CB -0.704 68.250 68.868 0.143 0.000 1.205 21 T HN 0.322 nan 8.240 nan 0.000 0.824 22 A N 2.811 125.696 122.820 0.109 0.000 2.529 22 A HA 0.620 4.940 4.320 0.000 0.000 0.300 22 A C -3.128 174.495 177.584 0.065 0.000 0.942 22 A CA -1.311 50.761 52.037 0.058 0.000 0.614 22 A CB 0.421 19.432 19.000 0.019 0.000 1.367 22 A HN 0.261 nan 8.150 nan 0.000 0.443 23 P HA 0.527 nan 4.420 nan 0.000 0.304 23 P C 0.362 177.683 177.300 0.034 0.000 1.310 23 P CA -0.309 62.809 63.100 0.030 0.000 0.796 23 P CB 1.121 32.829 31.700 0.013 0.000 1.297 24 S N -1.145 114.568 115.700 0.021 0.000 2.720 24 S HA 0.005 4.475 4.470 0.000 0.000 0.222 24 S C 1.433 176.055 174.600 0.036 0.000 0.958 24 S CA 0.633 58.845 58.200 0.021 0.000 0.943 24 S CB -0.641 62.567 63.200 0.013 0.000 0.779 24 S HN 0.500 nan 8.310 nan 0.000 0.526 25 S N 0.495 116.214 115.700 0.032 0.000 2.665 25 S HA 0.153 4.623 4.470 0.000 0.000 0.240 25 S C 1.642 176.259 174.600 0.028 0.000 1.081 25 S CA -0.199 58.020 58.200 0.031 0.000 0.887 25 S CB -0.124 63.086 63.200 0.017 0.000 0.805 25 S HN 0.445 nan 8.310 nan 0.000 0.486 26 Q N 1.407 121.217 119.800 0.017 0.000 2.297 26 Q HA -0.054 4.286 4.340 0.000 0.000 0.204 26 Q C 2.165 178.176 176.000 0.019 0.000 0.962 26 Q CA 0.906 56.702 55.803 -0.012 0.000 0.879 26 Q CB -0.072 28.631 28.738 -0.059 0.000 0.947 26 Q HN 0.460 nan 8.270 nan 0.000 0.462 27 R N 1.274 121.850 120.500 0.126 0.000 2.193 27 R HA -0.192 4.148 4.340 0.000 0.000 0.229 27 R C 1.748 178.131 176.300 0.140 0.000 1.110 27 R CA 1.612 57.947 56.100 0.392 0.000 0.988 27 R CB -0.782 29.591 30.300 0.123 0.000 0.871 27 R HN 0.418 nan 8.270 nan 0.000 0.458 28 R N 1.474 121.988 120.500 0.024 0.000 2.096 28 R HA -0.061 4.279 4.340 0.000 0.000 0.240 28 R C 1.332 177.591 176.300 -0.068 0.000 1.139 28 R CA 1.500 57.586 56.100 -0.025 0.000 0.952 28 R CB -1.356 28.967 30.300 0.039 0.000 0.854 28 R HN 0.190 nan 8.270 nan 0.000 0.436 29 V N -1.409 118.465 119.914 -0.067 0.000 2.953 29 V HA 0.242 4.362 4.120 0.000 0.000 0.304 29 V C 1.283 177.251 176.094 -0.210 0.000 1.073 29 V CA -0.157 62.073 62.300 -0.117 0.000 1.064 29 V CB 1.215 32.960 31.823 -0.130 0.000 1.047 29 V HN 0.623 nan 8.190 nan 0.000 0.478 30 L N 0.423 121.492 121.223 -0.257 0.000 2.794 30 L HA -0.138 4.202 4.340 0.000 0.000 0.442 30 L C -0.075 176.681 176.870 -0.191 0.000 0.710 30 L CA 0.922 55.524 54.840 -0.397 0.000 2.990 30 L CB -0.735 40.658 42.059 -1.110 0.000 0.803 30 L HN 0.676 nan 8.230 nan 0.000 0.711 31 L N 1.986 123.137 121.223 -0.119 0.000 2.356 31 L HA 0.475 4.815 4.340 0.000 0.000 0.264 31 L C -0.065 176.790 176.870 -0.025 0.000 1.029 31 L CA 0.312 55.108 54.840 -0.073 0.000 0.897 31 L CB 1.291 43.217 42.059 -0.223 0.000 1.256 31 L HN 0.327 nan 8.230 nan 0.000 0.444 32 S N 1.616 117.327 115.700 0.018 0.000 2.540 32 S HA 0.926 5.396 4.470 0.000 0.000 0.275 32 S C -0.740 173.898 174.600 0.063 0.000 1.123 32 S CA -0.611 57.613 58.200 0.040 0.000 0.907 32 S CB 2.782 65.989 63.200 0.012 0.000 1.081 32 S HN 0.498 nan 8.310 nan 0.000 0.476 33 A N 1.884 124.748 122.820 0.075 0.000 2.530 33 A HA 1.025 5.345 4.320 0.000 0.000 0.288 33 A C -3.261 174.351 177.584 0.047 0.000 1.172 33 A CA -2.149 49.926 52.037 0.064 0.000 0.733 33 A CB 0.832 19.877 19.000 0.075 0.000 1.320 33 A HN 0.595 nan 8.150 nan 0.000 0.419 34 P HA 0.511 nan 4.420 nan 0.000 0.276 34 P C -0.688 176.630 177.300 0.031 0.000 1.252 34 P CA -0.256 62.855 63.100 0.019 0.000 0.802 34 P CB 0.411 32.112 31.700 0.001 0.000 1.035 35 L N 0.019 121.259 121.223 0.028 0.000 2.567 35 L HA 0.370 4.710 4.340 0.000 0.000 0.238 35 L C 1.418 178.301 176.870 0.021 0.000 1.168 35 L CA 0.162 55.028 54.840 0.044 0.000 0.817 35 L CB -0.483 41.596 42.059 0.034 0.000 1.409 35 L HN 0.441 nan 8.230 nan 0.000 0.502 36 S N 0.143 115.859 115.700 0.026 0.000 2.549 36 S HA 0.253 4.723 4.470 0.000 0.000 0.260 36 S C 0.260 174.858 174.600 -0.003 0.000 1.217 36 S CA -0.119 58.087 58.200 0.011 0.000 1.001 36 S CB 0.041 63.251 63.200 0.016 0.000 1.059 36 S HN 0.518 nan 8.310 nan 0.000 0.537 37 K N -0.241 120.156 120.400 -0.006 0.000 2.832 37 K HA 0.394 4.714 4.320 0.000 0.000 0.211 37 K C 0.066 176.659 176.600 -0.013 0.000 1.112 37 K CA 0.135 56.413 56.287 -0.015 0.000 1.108 37 K CB 0.023 32.516 32.500 -0.013 0.000 0.899 37 K HN 0.752 nan 8.250 nan 0.000 0.464 38 E N -1.186 119.010 120.200 -0.006 0.000 2.583 38 E HA 0.071 4.421 4.350 0.000 0.000 0.204 38 E C 1.239 177.845 176.600 0.010 0.000 0.860 38 E CA -0.396 56.004 56.400 0.001 0.000 1.473 38 E CB -0.591 29.114 29.700 0.009 0.000 1.469 38 E HN 0.070 nan 8.360 nan 0.000 0.788 39 L N 2.028 123.268 121.223 0.028 0.000 2.291 39 L HA 0.109 4.449 4.340 0.000 0.000 0.214 39 L C 2.235 179.070 176.870 -0.058 0.000 1.120 39 L CA 1.487 56.377 54.840 0.083 0.000 0.799 39 L CB -0.286 41.852 42.059 0.132 0.000 0.925 39 L HN 0.221 nan 8.230 nan 0.000 0.446 40 R N 0.805 121.245 120.500 -0.100 0.000 2.081 40 R HA 0.007 4.347 4.340 0.000 0.000 0.235 40 R C 1.142 177.269 176.300 -0.288 0.000 1.131 40 R CA 1.186 57.166 56.100 -0.201 0.000 0.960 40 R CB -1.622 28.606 30.300 -0.120 0.000 0.856 40 R HN 0.354 nan 8.270 nan 0.000 0.436 41 A N 0.994 123.719 122.820 -0.159 0.000 2.445 41 A HA 0.169 4.489 4.320 0.000 0.000 0.270 41 A C 0.307 177.841 177.584 -0.084 0.000 1.495 41 A CA 0.544 52.507 52.037 -0.123 0.000 0.840 41 A CB -0.071 18.896 19.000 -0.054 0.000 1.472 41 A HN 0.507 nan 8.150 nan 0.000 0.541 42 Q N -2.711 117.095 119.800 0.010 0.000 2.480 42 Q HA -0.235 4.105 4.340 0.000 0.000 0.265 42 Q C -0.422 175.768 176.000 0.316 0.000 1.072 42 Q CA 1.745 57.620 55.803 0.121 0.000 1.018 42 Q CB -2.703 26.115 28.738 0.133 0.000 1.433 42 Q HN 2.284 nan 8.270 nan 0.000 0.513 43 Y N -5.226 115.072 120.300 -0.004 0.000 1.948 43 Y HA 0.300 4.850 4.550 0.000 0.000 0.302 43 Y C -0.260 175.639 175.900 -0.002 0.000 1.371 43 Y CA -0.544 57.554 58.100 -0.002 0.000 1.862 43 Y CB -0.739 37.720 38.460 -0.001 0.000 1.208 43 Y HN 0.506 nan 8.280 nan 0.000 0.398 44 G N 4.202 112.855 108.800 -0.245 0.000 2.483 44 G HA2 0.622 4.582 3.960 0.000 0.000 0.248 44 G HA3 0.622 4.582 3.960 0.000 0.000 0.248 44 G C -0.796 173.870 174.900 -0.390 0.000 1.248 44 G CA 0.065 44.977 45.100 -0.312 0.000 0.838 44 G HN 1.529 nan 8.290 nan 0.000 0.566 45 I N 1.000 121.357 120.570 -0.355 0.000 2.472 45 I HA -0.018 4.152 4.170 0.000 0.000 0.306 45 I C 0.489 176.510 176.117 -0.159 0.000 1.983 45 I CA -0.790 60.399 61.300 -0.186 0.000 1.045 45 I CB 1.144 39.121 38.000 -0.039 0.000 1.701 45 I HN 0.740 nan 8.210 nan 0.000 0.552 46 K N 5.895 126.251 120.400 -0.074 0.000 2.103 46 K HA 0.471 4.791 4.320 0.000 0.000 0.204 46 K C 0.509 177.098 176.600 -0.019 0.000 1.052 46 K CA 1.530 57.786 56.287 -0.052 0.000 0.945 46 K CB 0.076 32.557 32.500 -0.033 0.000 0.722 46 K HN 0.687 nan 8.250 nan 0.000 0.443 47 A N 0.054 122.882 122.820 0.012 0.000 2.566 47 A HA 0.731 5.051 4.320 0.000 0.000 0.292 47 A C -1.409 176.226 177.584 0.084 0.000 1.112 47 A CA -0.982 51.081 52.037 0.043 0.000 0.707 47 A CB 1.127 20.144 19.000 0.029 0.000 1.302 47 A HN 0.137 nan 8.150 nan 0.000 0.409 48 L N 0.517 121.800 121.223 0.099 0.000 2.283 48 L HA 0.534 4.874 4.340 0.000 0.000 0.259 48 L C -1.570 175.354 176.870 0.090 0.000 1.027 48 L CA -2.196 52.711 54.840 0.111 0.000 0.828 48 L CB 2.641 44.777 42.059 0.129 0.000 1.380 48 L HN 0.543 nan 8.230 nan 0.000 0.425 49 P HA 0.006 nan 4.420 nan 0.000 0.226 49 P C 0.043 177.431 177.300 0.148 0.000 1.153 49 P CA 0.609 63.769 63.100 0.099 0.000 0.777 49 P CB 0.528 32.291 31.700 0.106 0.000 0.794 50 I N -1.885 118.772 120.570 0.145 0.000 8.412 50 I HA -0.227 3.943 4.170 0.000 0.000 0.126 50 I C 0.294 176.526 176.117 0.192 0.000 1.855 50 I CA 0.350 61.752 61.300 0.170 0.000 2.038 50 I CB -0.511 37.608 38.000 0.199 0.000 3.825 50 I HN 0.114 nan 8.210 nan 0.000 0.169 51 R N 5.086 125.671 120.500 0.141 0.000 2.912 51 R HA 0.521 4.861 4.340 0.000 0.000 0.262 51 R C 0.986 177.328 176.300 0.071 0.000 1.057 51 R CA -0.900 55.259 56.100 0.098 0.000 0.981 51 R CB 1.597 31.942 30.300 0.075 0.000 1.201 51 R HN 0.659 nan 8.270 nan 0.000 0.484 52 R N 0.207 120.712 120.500 0.010 0.000 2.081 52 R HA -0.071 4.269 4.340 0.000 0.000 0.235 52 R C -0.493 175.804 176.300 -0.005 0.000 1.131 52 R CA 1.608 57.700 56.100 -0.014 0.000 0.960 52 R CB 0.047 30.311 30.300 -0.059 0.000 0.856 52 R HN 0.481 nan 8.270 nan 0.000 0.436 53 D N 1.076 121.476 120.400 -0.001 0.000 2.500 53 D HA 0.177 4.817 4.640 0.000 0.000 0.219 53 D C -1.019 175.459 176.300 0.296 0.000 1.137 53 D CA 0.123 54.098 54.000 -0.042 0.000 0.946 53 D CB 1.066 41.790 40.800 -0.126 0.000 1.022 53 D HN 0.199 nan 8.370 nan 0.000 0.518 54 D N 0.106 120.717 120.400 0.352 0.000 2.895 54 D HA 0.424 5.064 4.640 0.000 0.000 0.320 54 D C -1.191 175.275 176.300 0.277 0.000 1.249 54 D CA -0.517 53.671 54.000 0.313 0.000 0.997 54 D CB 1.723 42.621 40.800 0.163 0.000 1.430 54 D HN 0.092 nan 8.370 nan 0.000 0.558 55 E N -0.129 120.158 120.200 0.145 0.000 2.429 55 E HA 0.680 5.030 4.350 0.000 0.000 0.276 55 E C -1.612 175.039 176.600 0.085 0.000 0.953 55 E CA -0.783 55.686 56.400 0.115 0.000 0.787 55 E CB 2.005 31.753 29.700 0.078 0.000 1.307 55 E HN 0.205 nan 8.360 nan 0.000 0.458 56 V N 0.919 120.875 119.914 0.071 0.000 3.165 56 V HA 0.560 4.680 4.120 0.000 0.000 0.309 56 V C -1.405 174.703 176.094 0.024 0.000 1.267 56 V CA -0.979 61.351 62.300 0.050 0.000 1.067 56 V CB 1.826 33.693 31.823 0.074 0.000 1.082 56 V HN 0.653 nan 8.190 nan 0.000 0.451 57 L N -0.622 120.595 121.223 -0.010 0.000 2.431 57 L HA 0.763 5.103 4.340 0.000 0.000 0.266 57 L C 0.321 177.159 176.870 -0.054 0.000 0.978 57 L CA -0.043 54.786 54.840 -0.017 0.000 0.822 57 L CB 1.243 43.294 42.059 -0.014 0.000 1.310 57 L HN 0.304 nan 8.230 nan 0.000 0.409 58 V N 3.018 122.909 119.914 -0.039 0.000 2.307 58 V HA -0.077 4.043 4.120 0.000 0.000 0.245 58 V C 1.466 177.511 176.094 -0.081 0.000 1.045 58 V CA 1.502 63.765 62.300 -0.062 0.000 1.024 58 V CB 0.329 32.145 31.823 -0.011 0.000 0.651 58 V HN 1.009 nan 8.190 nan 0.000 0.449 59 V N 2.984 122.870 119.914 -0.045 0.000 5.808 59 V HA -0.200 3.920 4.120 0.000 0.000 0.240 59 V C 0.158 176.231 176.094 -0.035 0.000 0.720 59 V CA 1.753 64.032 62.300 -0.035 0.000 0.855 59 V CB -0.884 30.919 31.823 -0.035 0.000 0.962 59 V HN 1.011 nan 8.190 nan 0.000 0.420 60 R N 3.552 124.043 120.500 -0.015 0.000 3.972 60 R HA 0.311 4.651 4.340 0.000 0.000 0.254 60 R C 0.145 176.451 176.300 0.010 0.000 0.868 60 R CA 0.360 56.459 56.100 -0.003 0.000 0.723 60 R CB -0.614 29.686 30.300 -0.000 0.000 1.809 60 R HN 1.523 nan 8.270 nan 0.000 0.425 61 G N 0.663 109.477 108.800 0.023 0.000 2.442 61 G HA2 0.385 4.345 3.960 0.000 0.000 0.249 61 G HA3 0.385 4.345 3.960 0.000 0.000 0.249 61 G C 0.592 175.511 174.900 0.032 0.000 1.263 61 G CA 1.297 46.413 45.100 0.028 0.000 0.846 61 G HN 1.300 nan 8.290 nan 0.000 0.555 62 S N -0.122 115.593 115.700 0.025 0.000 2.115 62 S HA -0.234 4.236 4.470 0.000 0.000 0.227 62 S C 0.792 175.406 174.600 0.024 0.000 1.127 62 S CA 2.275 60.490 58.200 0.025 0.000 1.645 62 S CB -1.079 62.139 63.200 0.030 0.000 2.159 62 S HN 1.299 nan 8.310 nan 0.000 0.584 63 K N 0.930 121.347 120.400 0.027 0.000 2.535 63 K HA 0.647 4.967 4.320 0.000 0.000 0.253 63 K C -1.166 175.444 176.600 0.017 0.000 0.953 63 K CA -0.764 55.537 56.287 0.024 0.000 0.863 63 K CB 1.764 34.283 32.500 0.032 0.000 1.111 63 K HN 0.183 nan 8.250 nan 0.000 0.431 64 K N 1.375 121.782 120.400 0.012 0.000 2.345 64 K HA 0.470 4.790 4.320 0.000 0.000 0.255 64 K C 0.321 176.923 176.600 0.004 0.000 0.934 64 K CA 0.387 56.677 56.287 0.005 0.000 0.801 64 K CB 1.209 33.712 32.500 0.004 0.000 1.137 64 K HN 0.852 nan 8.250 nan 0.000 0.424 65 G N 3.145 111.945 108.800 -0.000 0.000 2.141 65 G HA2 -0.250 3.710 3.960 0.000 0.000 0.242 65 G HA3 -0.250 3.710 3.960 0.000 0.000 0.242 65 G C -0.411 174.492 174.900 0.005 0.000 0.982 65 G CA 0.719 45.820 45.100 0.001 0.000 0.662 65 G HN 0.666 nan 8.290 nan 0.000 0.527 66 Q N -0.842 118.963 119.800 0.008 0.000 2.331 66 Q HA 0.858 5.198 4.340 0.000 0.000 0.272 66 Q C -1.257 174.754 176.000 0.019 0.000 1.062 66 Q CA -1.070 54.741 55.803 0.014 0.000 0.806 66 Q CB 2.647 31.395 28.738 0.017 0.000 1.312 66 Q HN 0.098 nan 8.270 nan 0.000 0.431 67 E N 0.915 121.128 120.200 0.023 0.000 2.392 67 E HA 0.663 5.013 4.350 0.000 0.000 0.279 67 E C -1.242 175.381 176.600 0.038 0.000 0.964 67 E CA -0.595 55.824 56.400 0.032 0.000 0.777 67 E CB 2.335 32.053 29.700 0.030 0.000 1.249 67 E HN 0.886 nan 8.360 nan 0.000 0.449 68 G N 0.806 109.636 108.800 0.049 0.000 2.798 68 G HA2 0.495 4.455 3.960 0.000 0.000 0.286 68 G HA3 0.495 4.455 3.960 0.000 0.000 0.286 68 G C -0.788 174.150 174.900 0.065 0.000 1.389 68 G CA -0.706 44.425 45.100 0.051 0.000 0.894 68 G HN 0.218 nan 8.290 nan 0.000 0.488 69 K N -0.404 120.034 120.400 0.063 0.000 2.455 69 K HA 0.068 4.388 4.320 0.000 0.000 0.269 69 K C 1.232 177.871 176.600 0.064 0.000 0.972 69 K CA -0.122 56.207 56.287 0.070 0.000 0.938 69 K CB 1.297 33.818 32.500 0.035 0.000 0.931 69 K HN 0.372 nan 8.250 nan 0.000 0.507 70 I N 1.072 121.685 120.570 0.072 0.000 2.202 70 I HA -0.286 3.884 4.170 0.000 0.000 0.242 70 I C 0.818 176.958 176.117 0.039 0.000 1.091 70 I CA 1.308 62.653 61.300 0.075 0.000 1.368 70 I CB 0.069 38.123 38.000 0.090 0.000 1.058 70 I HN 0.853 nan 8.210 nan 0.000 0.410 71 S N 0.095 115.801 115.700 0.010 0.000 3.631 71 S HA -0.202 4.268 4.470 0.000 0.000 0.366 71 S C -0.004 174.587 174.600 -0.014 0.000 0.993 71 S CA 0.659 58.853 58.200 -0.009 0.000 1.167 71 S CB -1.250 61.949 63.200 -0.001 0.000 0.909 71 S HN 0.724 nan 8.310 nan 0.000 0.478 72 S N -1.617 114.069 115.700 -0.023 0.000 2.660 72 S HA 0.751 5.221 4.470 0.000 0.000 0.264 72 S C -0.979 173.578 174.600 -0.071 0.000 1.131 72 S CA -0.014 58.163 58.200 -0.039 0.000 0.846 72 S CB 1.191 64.378 63.200 -0.020 0.000 1.151 72 S HN 1.153 nan 8.310 nan 0.000 0.486 73 V N 0.729 120.578 119.914 -0.107 0.000 3.076 73 V HA 0.703 4.823 4.120 0.000 0.000 0.311 73 V C -1.348 174.646 176.094 -0.167 0.000 1.461 73 V CA -0.433 61.712 62.300 -0.259 0.000 1.029 73 V CB 1.204 32.818 31.823 -0.348 0.000 1.061 73 V HN 1.164 nan 8.190 nan 0.000 0.474 74 Y N -1.103 119.173 120.300 -0.040 0.000 3.168 74 Y HA 0.941 5.491 4.550 0.000 0.000 0.291 74 Y C 0.256 176.090 175.900 -0.111 0.000 1.801 74 Y CA -0.922 57.135 58.100 -0.071 0.000 1.060 74 Y CB 1.007 39.433 38.460 -0.057 0.000 1.539 74 Y HN 0.546 nan 8.280 nan 0.000 0.500 75 R N -1.569 119.122 120.500 0.317 0.000 4.315 75 R HA 0.012 4.352 4.340 0.000 0.000 0.096 75 R C 0.915 177.023 176.300 -0.320 0.000 0.691 75 R CA 0.112 56.274 56.100 0.104 0.000 0.514 75 R CB -0.767 29.520 30.300 -0.022 0.000 1.431 75 R HN 0.492 nan 8.270 nan 0.000 0.336 76 L N 3.415 124.494 121.223 -0.239 0.000 1.994 76 L HA -0.026 4.314 4.340 0.000 0.000 0.208 76 L C 0.379 177.017 176.870 -0.388 0.000 1.071 76 L CA 1.922 56.579 54.840 -0.305 0.000 0.745 76 L CB -0.683 41.316 42.059 -0.100 0.000 0.892 76 L HN 0.351 nan 8.230 nan 0.000 0.431 77 K N -0.292 120.010 120.400 -0.165 0.000 2.412 77 K HA 0.036 4.356 4.320 0.000 0.000 0.281 77 K C -1.057 175.461 176.600 -0.137 0.000 1.027 77 K CA 0.037 56.296 56.287 -0.047 0.000 0.989 77 K CB -0.073 32.440 32.500 0.022 0.000 0.935 77 K HN 0.009 nan 8.250 nan 0.000 0.475 78 F N 2.408 122.411 119.950 0.088 0.000 2.359 78 F HA 0.415 4.942 4.527 0.000 0.000 0.355 78 F C 0.313 176.136 175.800 0.037 0.000 1.132 78 F CA -0.279 57.731 58.000 0.016 0.000 1.246 78 F CB 0.778 39.750 39.000 -0.046 0.000 1.569 78 F HN 0.762 nan 8.300 nan 0.000 0.561 79 A N 1.338 124.272 122.820 0.190 0.000 2.594 79 A HA 0.910 5.230 4.320 0.000 0.000 0.291 79 A C -1.696 175.939 177.584 0.085 0.000 1.105 79 A CA -0.801 51.291 52.037 0.093 0.000 0.694 79 A CB 1.932 20.963 19.000 0.051 0.000 1.291 79 A HN 0.333 nan 8.150 nan 0.000 0.410 80 V N -0.288 119.592 119.914 -0.057 0.000 3.206 80 V HA 0.592 4.712 4.120 0.000 0.000 0.305 80 V C -0.537 175.505 176.094 -0.087 0.000 1.257 80 V CA -0.363 61.916 62.300 -0.034 0.000 1.057 80 V CB 2.095 33.926 31.823 0.014 0.000 1.075 80 V HN 1.186 nan 8.190 nan 0.000 0.443 81 Q N 0.495 120.279 119.800 -0.025 0.000 2.364 81 Q HA 0.789 5.130 4.340 0.000 0.000 0.204 81 Q C -1.293 174.731 176.000 0.040 0.000 1.002 81 Q CA -0.423 55.379 55.803 -0.003 0.000 1.012 81 Q CB 2.070 30.810 28.738 0.003 0.000 1.188 81 Q HN 0.635 nan 8.270 nan 0.000 0.522 82 V N -0.481 119.467 119.914 0.057 0.000 3.204 82 V HA 0.183 4.303 4.120 0.000 0.000 0.308 82 V C -0.278 175.847 176.094 0.051 0.000 1.324 82 V CA -0.363 61.986 62.300 0.082 0.000 1.042 82 V CB 1.354 33.240 31.823 0.105 0.000 1.167 82 V HN 1.062 nan 8.190 nan 0.000 0.478 83 D N 0.846 121.275 120.400 0.049 0.000 2.173 83 D HA 0.038 4.678 4.640 0.000 0.000 0.296 83 D C 0.162 176.479 176.300 0.030 0.000 1.140 83 D CA 0.045 54.065 54.000 0.033 0.000 0.952 83 D CB -0.326 40.493 40.800 0.032 0.000 1.021 83 D HN 0.252 nan 8.370 nan 0.000 0.344 84 K N 0.157 120.573 120.400 0.026 0.000 2.243 84 K HA 0.187 4.507 4.320 0.000 0.000 0.232 84 K C 0.766 177.384 176.600 0.029 0.000 1.237 84 K CA -0.050 56.251 56.287 0.023 0.000 1.161 84 K CB 0.173 32.684 32.500 0.019 0.000 1.505 84 K HN 0.262 nan 8.250 nan 0.000 0.271 85 V N 0.477 120.412 119.914 0.036 0.000 2.307 85 V HA -0.130 3.990 4.120 0.000 0.000 0.245 85 V C 0.794 176.910 176.094 0.036 0.000 1.045 85 V CA 2.246 64.573 62.300 0.045 0.000 1.024 85 V CB 0.098 31.955 31.823 0.057 0.000 0.651 85 V HN 0.830 nan 8.190 nan 0.000 0.449 86 T N -2.407 112.164 114.554 0.028 0.000 2.778 86 T HA 0.692 5.042 4.350 0.000 0.000 0.293 86 T C -0.569 174.141 174.700 0.018 0.000 1.144 86 T CA -0.224 61.890 62.100 0.023 0.000 1.010 86 T CB 2.558 71.439 68.868 0.023 0.000 1.325 86 T HN 0.496 nan 8.240 nan 0.000 0.515 87 K N -0.902 119.507 120.400 0.015 0.000 1.797 87 K HA 0.591 4.911 4.320 0.000 0.000 0.307 87 K C -0.613 175.993 176.600 0.010 0.000 0.922 87 K CA -0.790 55.504 56.287 0.012 0.000 0.513 87 K CB -0.708 31.798 32.500 0.011 0.000 3.368 87 K HN 0.439 nan 8.250 nan 0.000 1.198 88 E N 1.805 122.010 120.200 0.008 0.000 2.604 88 E HA 0.030 4.380 4.350 0.000 0.000 0.267 88 E C -0.604 176.000 176.600 0.007 0.000 0.970 88 E CA 0.756 57.160 56.400 0.007 0.000 0.956 88 E CB 0.090 29.794 29.700 0.006 0.000 0.939 88 E HN 0.487 nan 8.360 nan 0.000 0.465 89 K N -0.677 119.726 120.400 0.006 0.000 2.499 89 K HA 0.327 4.647 4.320 0.000 0.000 0.277 89 K C 0.175 176.777 176.600 0.004 0.000 1.025 89 K CA -0.808 55.482 56.287 0.005 0.000 0.900 89 K CB 0.162 32.665 32.500 0.005 0.000 1.494 89 K HN 0.125 nan 8.250 nan 0.000 0.442 90 V N 0.458 120.374 119.914 0.004 0.000 2.427 90 V HA -0.195 3.925 4.120 0.000 0.000 0.248 90 V C 1.679 177.774 176.094 0.002 0.000 1.051 90 V CA 2.285 64.586 62.300 0.003 0.000 1.048 90 V CB -0.459 31.366 31.823 0.002 0.000 0.666 90 V HN 0.872 nan 8.190 nan 0.000 0.456 91 N N 0.481 119.183 118.700 0.002 0.000 2.149 91 N HA -0.088 4.652 4.740 0.000 0.000 0.188 91 N C 1.536 177.047 175.510 0.001 0.000 1.019 91 N CA 1.965 55.016 53.050 0.002 0.000 0.857 91 N CB 0.084 38.572 38.487 0.001 0.000 0.997 91 N HN 0.748 nan 8.380 nan 0.000 0.426 92 G N -1.328 107.473 108.800 0.002 0.000 2.201 92 G HA2 -0.100 3.860 3.960 0.000 0.000 0.212 92 G HA3 -0.100 3.860 3.960 0.000 0.000 0.212 92 G C -0.014 174.887 174.900 0.002 0.000 0.994 92 G CA 0.333 45.434 45.100 0.002 0.000 0.644 92 G HN 0.714 nan 8.290 nan 0.000 0.508 93 A N 0.459 123.280 122.820 0.002 0.000 2.288 93 A HA 0.812 5.132 4.320 0.000 0.000 0.320 93 A C 0.487 178.072 177.584 0.003 0.000 1.217 93 A CA 0.729 52.767 52.037 0.002 0.000 0.840 93 A CB 1.206 20.207 19.000 0.001 0.000 1.179 93 A HN 1.479 nan 8.150 nan 0.000 0.504 94 S N 1.665 117.367 115.700 0.003 0.000 2.516 94 S HA 0.391 4.861 4.470 0.000 0.000 0.282 94 S C -0.008 174.594 174.600 0.004 0.000 1.286 94 S CA 0.143 58.346 58.200 0.005 0.000 1.066 94 S CB -0.510 62.694 63.200 0.005 0.000 0.884 94 S HN 1.703 nan 8.310 nan 0.000 0.491 95 V N 4.073 123.990 119.914 0.006 0.000 2.638 95 V HA 0.697 4.817 4.120 0.000 0.000 0.306 95 V C -2.856 173.243 176.094 0.009 0.000 1.052 95 V CA -2.646 59.657 62.300 0.006 0.000 0.885 95 V CB 1.277 33.103 31.823 0.005 0.000 0.999 95 V HN 0.593 nan 8.190 nan 0.000 0.424 96 P HA 0.429 nan 4.420 nan 0.000 0.272 96 P C -0.298 177.011 177.300 0.015 0.000 1.230 96 P CA -0.161 62.948 63.100 0.014 0.000 0.788 96 P CB 0.564 32.272 31.700 0.014 0.000 0.949 97 I N -1.452 119.132 120.570 0.022 0.000 2.377 97 I HA 0.458 4.628 4.170 0.000 0.000 0.293 97 I C -0.251 175.877 176.117 0.019 0.000 0.987 97 I CA -0.748 60.565 61.300 0.022 0.000 1.185 97 I CB 1.160 39.178 38.000 0.029 0.000 1.341 97 I HN 0.037 nan 8.210 nan 0.000 0.455 98 N N 6.899 125.604 118.700 0.008 0.000 2.497 98 N HA 0.505 5.245 4.740 0.000 0.000 0.271 98 N C -0.873 174.627 175.510 -0.017 0.000 1.142 98 N CA -0.105 52.936 53.050 -0.014 0.000 0.965 98 N CB 1.555 40.037 38.487 -0.009 0.000 1.077 98 N HN 0.503 nan 8.380 nan 0.000 0.462 99 L N 0.299 121.468 121.223 -0.090 0.000 2.434 99 L HA 0.549 4.889 4.340 0.000 0.000 0.260 99 L C 0.500 177.161 176.870 -0.348 0.000 0.983 99 L CA -1.017 53.802 54.840 -0.035 0.000 0.820 99 L CB 0.745 42.918 42.059 0.189 0.000 1.361 99 L HN 0.786 nan 8.230 nan 0.000 0.410 100 H N -1.593 117.522 119.070 0.074 0.000 1.452 100 H HA -0.133 4.423 4.556 0.000 0.000 0.090 100 H C -2.614 172.771 175.328 0.096 0.000 2.327 100 H CA -0.080 56.012 56.048 0.074 0.000 1.901 100 H CB -1.994 27.803 29.762 0.059 0.000 2.257 100 H HN 0.618 nan 8.280 nan 0.000 0.961 101 P HA 0.193 nan 4.420 nan 0.000 0.269 101 P C -0.104 177.337 177.300 0.235 0.000 1.209 101 P CA 0.962 64.319 63.100 0.428 0.000 0.776 101 P CB 1.458 33.329 31.700 0.285 0.000 0.876 102 S N 0.904 116.699 115.700 0.158 0.000 7.350 102 S HA -0.100 4.370 4.470 0.000 0.000 0.041 102 S C 1.292 175.904 174.600 0.020 0.000 1.513 102 S CA 0.376 58.623 58.200 0.078 0.000 0.983 102 S CB -1.163 62.090 63.200 0.088 0.000 0.947 102 S HN 0.523 nan 8.310 nan 0.000 0.539 103 K N 4.342 124.748 120.400 0.010 0.000 2.097 103 K HA 0.089 4.409 4.320 0.000 0.000 0.206 103 K C 1.073 177.564 176.600 -0.182 0.000 1.049 103 K CA 1.353 57.604 56.287 -0.060 0.000 0.933 103 K CB -1.234 31.253 32.500 -0.022 0.000 0.717 103 K HN 0.641 nan 8.250 nan 0.000 0.442 104 L N -0.712 120.263 121.223 -0.414 0.000 2.466 104 L HA 0.497 4.837 4.340 0.000 0.000 0.257 104 L C -0.317 176.446 176.870 -0.179 0.000 1.189 104 L CA -1.180 53.378 54.840 -0.471 0.000 0.813 104 L CB 0.840 42.399 42.059 -0.833 0.000 1.118 104 L HN -0.125 nan 8.230 nan 0.000 0.471 105 V N 2.009 121.856 119.914 -0.111 0.000 2.962 105 V HA 0.461 4.581 4.120 0.000 0.000 0.313 105 V C -0.079 176.012 176.094 -0.006 0.000 1.099 105 V CA -0.557 61.720 62.300 -0.038 0.000 0.971 105 V CB 1.981 33.787 31.823 -0.028 0.000 1.028 105 V HN 0.797 nan 8.190 nan 0.000 0.430 106 I N 0.081 120.666 120.570 0.024 0.000 2.330 106 I HA 0.619 4.789 4.170 0.000 0.000 0.289 106 I C 0.119 176.257 176.117 0.036 0.000 1.001 106 I CA 0.078 61.405 61.300 0.045 0.000 1.193 106 I CB 1.750 39.792 38.000 0.070 0.000 1.345 106 I HN 0.593 nan 8.210 nan 0.000 0.461 107 T N 5.255 119.826 114.554 0.028 0.000 3.374 107 T HA 0.324 4.674 4.350 0.000 0.000 0.267 107 T C -0.475 174.228 174.700 0.006 0.000 0.996 107 T CA -0.216 61.895 62.100 0.018 0.000 0.977 107 T CB -0.491 68.384 68.868 0.012 0.000 1.149 107 T HN 0.680 nan 8.240 nan 0.000 0.517 108 K N 1.332 121.730 120.400 -0.003 0.000 2.848 108 K HA 0.171 4.491 4.320 0.000 0.000 0.308 108 K C -2.410 174.140 176.600 -0.082 0.000 1.197 108 K CA -0.390 55.857 56.287 -0.066 0.000 1.000 108 K CB 0.439 32.889 32.500 -0.083 0.000 1.360 108 K HN 0.400 nan 8.250 nan 0.000 0.413 109 L N 3.668 124.798 121.223 -0.155 0.000 2.401 109 L HA 0.574 4.914 4.340 0.000 0.000 0.266 109 L C -1.140 175.597 176.870 -0.222 0.000 0.991 109 L CA -0.843 53.934 54.840 -0.104 0.000 0.818 109 L CB 1.568 43.588 42.059 -0.064 0.000 1.321 109 L HN 0.757 nan 8.230 nan 0.000 0.413 110 H N 5.262 124.327 119.070 -0.008 0.000 2.595 110 H HA 0.363 4.919 4.556 0.000 0.000 0.313 110 H C -0.676 174.637 175.328 -0.024 0.000 1.023 110 H CA -0.562 55.478 56.048 -0.013 0.000 1.218 110 H CB 1.072 30.830 29.762 -0.006 0.000 1.403 110 H HN 0.272 nan 8.280 nan 0.000 0.477 111 L N 1.138 122.388 121.223 0.045 0.000 2.297 111 L HA 0.297 4.637 4.340 0.000 0.000 0.277 111 L C 0.642 177.527 176.870 0.024 0.000 1.040 111 L CA -0.419 54.428 54.840 0.012 0.000 0.867 111 L CB 0.867 42.900 42.059 -0.042 0.000 1.244 111 L HN 0.580 nan 8.230 nan 0.000 0.433 112 D N 2.394 122.814 120.400 0.034 0.000 2.123 112 D HA -0.113 4.527 4.640 0.000 0.000 0.200 112 D C 0.482 176.786 176.300 0.006 0.000 0.976 112 D CA 1.256 55.269 54.000 0.021 0.000 0.831 112 D CB 0.550 41.357 40.800 0.012 0.000 0.974 112 D HN 0.388 nan 8.370 nan 0.000 0.469 113 K N 1.531 121.931 120.400 0.001 0.000 2.326 113 K HA 0.038 4.358 4.320 0.000 0.000 0.275 113 K C 1.181 177.775 176.600 -0.010 0.000 1.018 113 K CA 0.116 56.400 56.287 -0.005 0.000 0.962 113 K CB 0.763 33.259 32.500 -0.006 0.000 0.953 113 K HN 0.087 nan 8.250 nan 0.000 0.475 114 D N 1.552 121.946 120.400 -0.010 0.000 2.117 114 D HA -0.183 4.457 4.640 0.000 0.000 0.197 114 D C 0.239 176.528 176.300 -0.018 0.000 0.987 114 D CA 1.134 55.127 54.000 -0.012 0.000 0.829 114 D CB 0.158 40.953 40.800 -0.008 0.000 0.961 114 D HN 0.189 nan 8.370 nan 0.000 0.460 115 R N 0.673 121.164 120.500 -0.015 0.000 2.310 115 R HA 0.225 4.565 4.340 0.000 0.000 0.324 115 R C -0.872 175.416 176.300 -0.021 0.000 0.955 115 R CA -0.559 55.530 56.100 -0.018 0.000 0.830 115 R CB 0.897 31.191 30.300 -0.010 0.000 1.154 115 R HN -0.293 nan 8.270 nan 0.000 0.458 116 K N 4.069 124.447 120.400 -0.037 0.000 2.319 116 K HA 0.287 4.607 4.320 0.000 0.000 0.237 116 K C -0.486 176.099 176.600 -0.026 0.000 1.113 116 K CA 0.256 56.523 56.287 -0.035 0.000 1.072 116 K CB 0.926 33.389 32.500 -0.062 0.000 1.734 116 K HN 0.830 nan 8.250 nan 0.000 0.429 117 A N 2.870 125.686 122.820 -0.007 0.000 2.560 117 A HA -0.192 4.128 4.320 0.000 0.000 0.299 117 A C 0.582 178.170 177.584 0.006 0.000 1.484 117 A CA 0.889 52.929 52.037 0.005 0.000 0.749 117 A CB -2.311 16.699 19.000 0.017 0.000 1.072 117 A HN 1.048 nan 8.150 nan 0.000 0.426 118 L N -2.818 118.405 121.223 0.000 0.000 3.795 118 L HA -0.222 4.118 4.340 0.000 0.000 0.489 118 L C 0.319 177.202 176.870 0.023 0.000 1.259 118 L CA 1.129 55.975 54.840 0.010 0.000 0.765 118 L CB -2.179 39.892 42.059 0.021 0.000 1.519 118 L HN 1.250 nan 8.230 nan 0.000 0.842 119 I N -1.594 118.959 120.570 -0.027 0.000 3.585 119 I HA 0.442 4.612 4.170 0.000 0.000 0.325 119 I C 0.389 176.512 176.117 0.010 0.000 1.370 119 I CA 0.066 61.346 61.300 -0.035 0.000 1.298 119 I CB -0.125 37.675 38.000 -0.334 0.000 1.387 119 I HN 0.650 nan 8.210 nan 0.000 0.466 120 Q N 2.505 122.354 119.800 0.082 0.000 2.545 120 Q HA 0.339 4.679 4.340 0.000 0.000 0.273 120 Q C -0.676 175.366 176.000 0.071 0.000 0.975 120 Q CA -1.139 54.721 55.803 0.095 0.000 0.876 120 Q CB 2.043 30.802 28.738 0.035 0.000 1.472 120 Q HN 0.583 nan 8.270 nan 0.000 0.389 121 R N 0.191 120.732 120.500 0.067 0.000 3.322 121 R HA -0.189 4.151 4.340 0.000 0.000 0.253 121 R C -0.619 175.706 176.300 0.041 0.000 0.987 121 R CA 0.888 57.014 56.100 0.043 0.000 0.666 121 R CB -1.682 28.635 30.300 0.029 0.000 1.072 121 R HN 0.463 nan 8.270 nan 0.000 0.447 122 K N 1.226 121.657 120.400 0.052 0.000 2.202 122 K HA 0.641 4.961 4.320 0.000 0.000 0.264 122 K C 0.341 176.957 176.600 0.026 0.000 1.010 122 K CA 0.334 56.646 56.287 0.043 0.000 0.940 122 K CB 1.700 34.232 32.500 0.053 0.000 0.983 122 K HN 0.401 nan 8.250 nan 0.000 0.475 123 G N 0.000 108.812 108.800 0.019 0.000 5.446 123 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 123 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 123 G CA 0.000 45.107 45.100 0.012 0.000 0.502 123 G HN 0.000 nan 8.290 nan 0.000 0.925