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 1j1x_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPS LVKPSQTLSL TcSVTGDSIT SDYWSWIRKF PGNRLEYMGY DATA SEQUENCE VSYSGSTYYN PSLKSRISIT RDTSKNQYYL DLNSVTTEDT ATYYcANWDG DATA SEQUENCE DYWGQGTLVT VSAA 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.238 176.300 -0.103 0.000 2.045 1 D CA 0.000 53.973 54.000 -0.045 0.000 0.868 1 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 2 V N 0.909 120.685 119.914 -0.231 0.000 2.567 2 V HA 0.504 4.625 4.120 0.001 0.000 0.289 2 V C -0.174 175.790 176.094 -0.216 0.000 1.049 2 V CA -0.207 61.902 62.300 -0.319 0.000 0.969 2 V CB 1.384 32.773 31.823 -0.723 0.000 0.995 2 V HN 0.345 nan 8.190 nan 0.000 0.471 3 Q N 3.339 123.071 119.800 -0.114 0.000 2.315 3 Q HA 0.668 5.008 4.340 0.001 0.000 0.273 3 Q C -1.885 174.104 176.000 -0.018 0.000 1.053 3 Q CA -0.779 55.006 55.803 -0.031 0.000 0.817 3 Q CB 2.701 31.429 28.738 -0.016 0.000 1.326 3 Q HN 0.461 nan 8.270 nan 0.000 0.423 4 L N 1.748 122.990 121.223 0.033 0.000 2.362 4 L HA 0.545 4.885 4.340 0.001 0.000 0.271 4 L C -0.880 175.997 176.870 0.012 0.000 1.002 4 L CA -0.232 54.612 54.840 0.007 0.000 0.818 4 L CB 2.139 44.238 42.059 0.067 0.000 1.298 4 L HN 0.587 nan 8.230 nan 0.000 0.420 5 Q N 1.481 121.258 119.800 -0.039 0.000 2.281 5 Q HA 0.465 4.805 4.340 0.001 0.000 0.263 5 Q C -1.492 174.492 176.000 -0.027 0.000 0.989 5 Q CA -0.690 55.108 55.803 -0.008 0.000 0.852 5 Q CB 2.010 30.747 28.738 -0.003 0.000 1.337 5 Q HN 0.602 nan 8.270 nan 0.000 0.418 6 E N 1.099 121.312 120.200 0.023 0.000 2.313 6 E HA 0.526 4.877 4.350 0.001 0.000 0.272 6 E C -0.949 175.679 176.600 0.047 0.000 1.038 6 E CA -0.080 56.360 56.400 0.067 0.000 0.863 6 E CB 1.587 31.375 29.700 0.147 0.000 1.060 6 E HN 0.563 nan 8.360 nan 0.000 0.402 7 S N 0.168 115.899 115.700 0.051 0.000 2.556 7 S HA 0.918 5.388 4.470 0.001 0.000 0.271 7 S C -0.180 174.426 174.600 0.010 0.000 1.135 7 S CA -0.372 57.842 58.200 0.024 0.000 0.858 7 S CB 1.934 65.146 63.200 0.019 0.000 1.114 7 S HN 0.930 nan 8.310 nan 0.000 0.468 8 G N 1.028 109.819 108.800 -0.014 0.000 2.359 8 G HA2 0.380 4.341 3.960 0.001 0.000 0.314 8 G HA3 0.380 4.341 3.960 0.001 0.000 0.314 8 G C -3.353 171.514 174.900 -0.055 0.000 1.364 8 G CA -0.545 44.530 45.100 -0.042 0.000 0.978 8 G HN 0.823 nan 8.290 nan 0.000 0.615 9 P HA 0.246 nan 4.420 nan 0.000 0.266 9 P C 0.856 178.113 177.300 -0.072 0.000 1.195 9 P CA 0.503 63.565 63.100 -0.064 0.000 0.768 9 P CB 1.388 33.047 31.700 -0.068 0.000 0.838 10 S N 1.436 117.107 115.700 -0.048 0.000 2.517 10 S HA 0.149 4.620 4.470 0.001 0.000 0.214 10 S C 0.461 175.042 174.600 -0.032 0.000 0.991 10 S CA -0.215 57.962 58.200 -0.039 0.000 0.906 10 S CB -0.098 63.090 63.200 -0.020 0.000 0.789 10 S HN 0.363 nan 8.310 nan 0.000 0.513 11 L N 2.620 123.823 121.223 -0.034 0.000 2.406 11 L HA 0.760 5.101 4.340 0.001 0.000 0.272 11 L C -0.845 176.005 176.870 -0.035 0.000 0.980 11 L CA -0.851 53.974 54.840 -0.025 0.000 0.831 11 L CB 2.017 44.066 42.059 -0.015 0.000 1.253 11 L HN 0.225 nan 8.230 nan 0.000 0.406 12 V N 1.390 121.284 119.914 -0.033 0.000 3.102 12 V HA 0.699 4.820 4.120 0.001 0.000 0.312 12 V C -0.638 175.442 176.094 -0.023 0.000 1.135 12 V CA -1.011 61.266 62.300 -0.038 0.000 1.022 12 V CB 2.057 33.844 31.823 -0.060 0.000 1.056 12 V HN 0.703 nan 8.190 nan 0.000 0.436 13 K N 1.665 122.050 120.400 -0.024 0.000 2.118 13 K HA 0.580 4.900 4.320 0.001 0.000 0.254 13 K C -2.754 173.838 176.600 -0.013 0.000 0.961 13 K CA -1.885 54.393 56.287 -0.015 0.000 0.876 13 K CB 1.680 34.170 32.500 -0.016 0.000 1.077 13 K HN 0.493 nan 8.250 nan 0.000 0.440 14 P HA -0.105 nan 4.420 nan 0.000 0.265 14 P C 0.218 177.513 177.300 -0.008 0.000 1.187 14 P CA 0.697 63.795 63.100 -0.002 0.000 0.766 14 P CB 0.735 32.436 31.700 0.002 0.000 0.820 15 S N -0.126 115.568 115.700 -0.008 0.000 2.427 15 S HA -0.211 4.260 4.470 0.001 0.000 0.253 15 S C 0.508 175.096 174.600 -0.021 0.000 1.246 15 S CA 1.542 59.734 58.200 -0.013 0.000 1.421 15 S CB -1.852 61.341 63.200 -0.011 0.000 1.769 15 S HN 0.791 nan 8.310 nan 0.000 0.620 16 Q N 0.484 120.268 119.800 -0.026 0.000 2.222 16 Q HA 0.632 4.973 4.340 0.001 0.000 0.211 16 Q C -0.338 175.633 176.000 -0.048 0.000 1.013 16 Q CA -0.148 55.632 55.803 -0.037 0.000 0.993 16 Q CB 0.532 29.245 28.738 -0.040 0.000 1.151 16 Q HN 0.280 nan 8.270 nan 0.000 0.544 17 T N 1.906 116.424 114.554 -0.061 0.000 2.744 17 T HA 0.341 4.692 4.350 0.001 0.000 0.291 17 T C -0.777 173.861 174.700 -0.104 0.000 0.957 17 T CA -0.603 61.450 62.100 -0.079 0.000 1.002 17 T CB 0.594 69.415 68.868 -0.079 0.000 0.919 17 T HN 0.454 nan 8.240 nan 0.000 0.468 18 L N 4.065 125.208 121.223 -0.132 0.000 2.290 18 L HA 0.569 4.910 4.340 0.001 0.000 0.284 18 L C -0.300 176.432 176.870 -0.230 0.000 1.078 18 L CA 0.324 55.050 54.840 -0.191 0.000 0.815 18 L CB 0.747 42.662 42.059 -0.241 0.000 1.162 18 L HN 0.512 nan 8.230 nan 0.000 0.435 19 S N 5.588 121.154 115.700 -0.222 0.000 2.532 19 S HA 0.788 5.259 4.470 0.001 0.000 0.299 19 S C -1.081 173.383 174.600 -0.227 0.000 1.105 19 S CA -0.489 57.581 58.200 -0.215 0.000 1.018 19 S CB 1.570 64.682 63.200 -0.147 0.000 1.021 19 S HN 0.466 nan 8.310 nan 0.000 0.483 20 L N 2.101 123.156 121.223 -0.279 0.000 2.354 20 L HA 0.709 5.050 4.340 0.001 0.000 0.264 20 L C -0.077 176.795 176.870 0.003 0.000 1.008 20 L CA -0.102 54.606 54.840 -0.221 0.000 0.819 20 L CB 2.251 44.036 42.059 -0.457 0.000 1.339 20 L HN 0.629 nan 8.230 nan 0.000 0.420 21 T N 0.480 115.116 114.554 0.137 0.000 2.863 21 T HA 0.417 4.768 4.350 0.001 0.000 0.285 21 T C -1.256 173.489 174.700 0.076 0.000 1.009 21 T CA -0.343 61.865 62.100 0.180 0.000 0.989 21 T CB 1.460 70.441 68.868 0.188 0.000 1.004 21 T HN 0.618 nan 8.240 nan 0.000 0.455 22 c N 3.335 121.805 118.600 -0.217 0.000 2.316 22 c HA 0.667 5.238 4.570 0.001 0.000 0.324 22 c C 0.141 173.975 174.090 -0.427 0.000 1.226 22 c CA -0.444 55.615 56.329 -0.450 0.000 1.450 22 c CB -0.789 41.025 42.510 -1.160 0.000 2.123 22 c HN 0.891 nan 8.230 nan 0.000 0.454 23 S N 4.077 119.631 115.700 -0.243 0.000 2.475 23 S HA 0.529 5.000 4.470 0.001 0.000 0.281 23 S C -0.292 174.191 174.600 -0.195 0.000 1.198 23 S CA -0.436 57.648 58.200 -0.192 0.000 1.063 23 S CB 1.244 64.383 63.200 -0.102 0.000 0.972 23 S HN 0.667 nan 8.310 nan 0.000 0.486 24 V N 3.973 123.752 119.914 -0.225 0.000 2.398 24 V HA 0.517 4.637 4.120 0.001 0.000 0.286 24 V C 0.112 176.128 176.094 -0.129 0.000 1.026 24 V CA -0.438 61.730 62.300 -0.220 0.000 0.868 24 V CB 1.711 33.291 31.823 -0.405 0.000 0.982 24 V HN 0.893 nan 8.190 nan 0.000 0.443 25 T N 2.968 117.468 114.554 -0.090 0.000 2.861 25 T HA 0.685 5.035 4.350 0.001 0.000 0.287 25 T C 0.793 175.458 174.700 -0.058 0.000 1.003 25 T CA 0.404 62.468 62.100 -0.060 0.000 0.977 25 T CB 1.595 70.436 68.868 -0.045 0.000 0.996 25 T HN 1.195 nan 8.240 nan 0.000 0.448 26 G N 2.143 110.918 108.800 -0.041 0.000 2.316 26 G HA2 -0.071 3.889 3.960 0.001 0.000 0.203 26 G HA3 -0.071 3.889 3.960 0.001 0.000 0.203 26 G C -0.312 174.575 174.900 -0.023 0.000 0.999 26 G CA 0.195 45.270 45.100 -0.042 0.000 0.649 26 G HN 0.824 nan 8.290 nan 0.000 0.489 27 D N -0.861 119.538 120.400 -0.002 0.000 2.742 27 D HA 0.514 5.155 4.640 0.001 0.000 0.262 27 D C -0.395 175.943 176.300 0.062 0.000 1.240 27 D CA 0.518 54.540 54.000 0.037 0.000 0.752 27 D CB 0.953 41.787 40.800 0.057 0.000 1.290 27 D HN 0.320 nan 8.370 nan 0.000 0.420 28 S N 0.188 115.939 115.700 0.085 0.000 2.565 28 S HA 0.273 4.744 4.470 0.001 0.000 0.276 28 S C 1.938 176.652 174.600 0.190 0.000 1.326 28 S CA -0.429 57.828 58.200 0.095 0.000 1.045 28 S CB 0.193 63.444 63.200 0.085 0.000 0.918 28 S HN 0.398 nan 8.310 nan 0.000 0.505 29 I N 2.443 123.097 120.570 0.140 0.000 2.756 29 I HA -0.019 4.152 4.170 0.001 0.000 0.262 29 I C 1.879 178.273 176.117 0.462 0.000 1.225 29 I CA 1.368 62.832 61.300 0.272 0.000 1.472 29 I CB -1.226 36.706 38.000 -0.114 0.000 1.094 29 I HN 0.716 nan 8.210 nan 0.000 0.454 30 T N -2.671 112.039 114.554 0.260 0.000 3.160 30 T HA 0.101 4.452 4.350 0.001 0.000 0.257 30 T C 1.349 176.177 174.700 0.214 0.000 1.147 30 T CA 0.656 62.892 62.100 0.225 0.000 1.064 30 T CB -0.310 68.647 68.868 0.149 0.000 0.949 30 T HN 0.332 nan 8.240 nan 0.000 0.526 31 S N 1.110 116.943 115.700 0.221 0.000 2.583 31 S HA 0.324 4.794 4.470 0.001 0.000 0.239 31 S C -0.387 174.248 174.600 0.058 0.000 0.966 31 S CA -0.612 57.664 58.200 0.127 0.000 0.973 31 S CB 0.014 63.276 63.200 0.103 0.000 0.794 31 S HN 0.574 nan 8.310 nan 0.000 0.463 32 D N -0.726 119.704 120.400 0.049 0.000 2.738 32 D HA 0.254 4.895 4.640 0.001 0.000 0.308 32 D C -1.904 174.219 176.300 -0.295 0.000 1.311 32 D CA -0.415 53.417 54.000 -0.280 0.000 0.799 32 D CB 0.908 41.304 40.800 -0.674 0.000 1.332 32 D HN -0.092 nan 8.370 nan 0.000 0.441 33 Y N -0.087 119.769 120.300 -0.740 0.000 2.361 33 Y HA 0.520 5.071 4.550 0.001 0.000 0.332 33 Y C -0.230 175.170 175.900 -0.833 0.000 1.101 33 Y CA -0.967 56.811 58.100 -0.536 0.000 1.137 33 Y CB 1.000 39.201 38.460 -0.433 0.000 1.207 33 Y HN 0.168 nan 8.280 nan 0.000 0.463 34 W N 0.983 122.288 121.300 0.007 0.000 2.702 34 W HA 0.695 5.355 4.660 0.001 0.000 0.331 34 W C -0.501 175.961 176.519 -0.095 0.000 1.049 34 W CA -0.454 56.685 57.345 -0.343 0.000 1.230 34 W CB 1.933 30.605 29.460 -1.314 0.000 1.408 34 W HN 0.291 nan 8.180 nan 0.000 0.492 35 S N 0.713 116.517 115.700 0.174 0.000 2.671 35 S HA 0.624 5.094 4.470 0.001 0.000 0.299 35 S C -1.778 172.820 174.600 -0.004 0.000 1.116 35 S CA -0.845 57.493 58.200 0.229 0.000 0.912 35 S CB 1.531 64.829 63.200 0.163 0.000 1.130 35 S HN 0.438 nan 8.310 nan 0.000 0.501 36 W N 0.850 122.262 121.300 0.187 0.000 2.839 36 W HA 0.711 5.371 4.660 0.001 0.000 0.334 36 W C -1.255 175.222 176.519 -0.070 0.000 1.064 36 W CA -0.338 57.086 57.345 0.130 0.000 1.236 36 W CB 1.082 30.683 29.460 0.235 0.000 1.405 36 W HN 0.339 nan 8.180 nan 0.000 0.478 37 I N 3.457 124.143 120.570 0.193 0.000 2.730 37 I HA 0.552 4.722 4.170 0.001 0.000 0.298 37 I C -0.372 175.858 176.117 0.188 0.000 1.089 37 I CA -1.218 60.118 61.300 0.061 0.000 1.041 37 I CB 2.092 40.086 38.000 -0.009 0.000 1.235 37 I HN 0.401 nan 8.210 nan 0.000 0.423 38 R N 3.206 123.687 120.500 -0.032 0.000 2.795 38 R HA 0.743 5.084 4.340 0.001 0.000 0.275 38 R C -1.253 174.857 176.300 -0.317 0.000 0.981 38 R CA -1.071 54.845 56.100 -0.306 0.000 0.917 38 R CB 2.165 31.913 30.300 -0.920 0.000 1.202 38 R HN 0.479 nan 8.270 nan 0.000 0.469 39 K N 2.849 123.093 120.400 -0.261 0.000 2.358 39 K HA 0.315 4.636 4.320 0.001 0.000 0.260 39 K C -1.319 175.121 176.600 -0.267 0.000 0.956 39 K CA -0.635 55.559 56.287 -0.155 0.000 0.834 39 K CB 0.889 33.467 32.500 0.129 0.000 1.102 39 K HN 0.400 nan 8.250 nan 0.000 0.431 40 F N 4.084 124.044 119.950 0.017 0.000 2.378 40 F HA 0.277 4.805 4.527 0.002 0.000 0.319 40 F C -1.143 174.672 175.800 0.024 0.000 1.155 40 F CA -2.037 55.970 58.000 0.011 0.000 1.157 40 F CB 0.392 39.400 39.000 0.014 0.000 1.252 40 F HN 0.572 nan 8.300 nan 0.000 0.550 41 P HA -0.163 nan 4.420 nan 0.000 0.218 41 P C 0.785 178.149 177.300 0.106 0.000 1.150 41 P CA 1.665 64.846 63.100 0.134 0.000 0.841 41 P CB 0.059 31.828 31.700 0.114 0.000 0.784 42 G N -1.081 107.792 108.800 0.120 0.000 4.294 42 G HA2 0.056 4.017 3.960 0.001 0.000 0.301 42 G HA3 0.056 4.017 3.960 0.001 0.000 0.301 42 G C -0.104 174.847 174.900 0.085 0.000 1.321 42 G CA -0.312 44.837 45.100 0.083 0.000 1.190 42 G HN 0.052 nan 8.290 nan 0.000 0.600 43 N N -0.150 118.602 118.700 0.087 0.000 2.727 43 N HA -0.178 4.563 4.740 0.001 0.000 0.249 43 N C 0.288 175.851 175.510 0.089 0.000 1.048 43 N CA 0.932 54.024 53.050 0.070 0.000 0.714 43 N CB -0.517 37.995 38.487 0.041 0.000 0.959 43 N HN 0.642 nan 8.380 nan 0.000 0.544 44 R N 0.816 121.406 120.500 0.150 0.000 2.265 44 R HA 0.473 4.814 4.340 0.001 0.000 0.328 44 R C -0.299 176.129 176.300 0.213 0.000 0.969 44 R CA -0.468 55.752 56.100 0.199 0.000 0.832 44 R CB 0.653 31.112 30.300 0.266 0.000 1.139 44 R HN 0.103 nan 8.270 nan 0.000 0.457 45 L N 3.260 124.568 121.223 0.142 0.000 2.325 45 L HA 0.458 4.799 4.340 0.001 0.000 0.279 45 L C -0.080 176.883 176.870 0.155 0.000 1.054 45 L CA -0.390 54.508 54.840 0.097 0.000 0.804 45 L CB 1.683 43.781 42.059 0.066 0.000 1.200 45 L HN 0.660 nan 8.230 nan 0.000 0.436 46 E N 1.897 122.166 120.200 0.114 0.000 2.246 46 E HA 0.212 4.563 4.350 0.001 0.000 0.266 46 E C -1.793 174.922 176.600 0.191 0.000 0.880 46 E CA -0.750 55.768 56.400 0.196 0.000 0.762 46 E CB 1.739 31.599 29.700 0.267 0.000 1.180 46 E HN 0.415 nan 8.360 nan 0.000 0.416 47 Y N 5.333 125.730 120.300 0.162 0.000 2.404 47 Y HA 0.150 4.701 4.550 0.001 0.000 0.344 47 Y C 0.996 177.036 175.900 0.233 0.000 0.995 47 Y CA 0.227 58.441 58.100 0.191 0.000 1.201 47 Y CB 0.712 39.273 38.460 0.168 0.000 1.151 47 Y HN 0.715 nan 8.280 nan 0.000 0.517 48 M N 3.260 123.056 119.600 0.326 0.000 2.193 48 M HA 0.186 4.666 4.480 0.001 0.000 0.265 48 M C 0.979 177.587 176.300 0.514 0.000 1.071 48 M CA 1.342 56.865 55.300 0.372 0.000 1.140 48 M CB 0.029 32.817 32.600 0.314 0.000 1.369 48 M HN 0.799 nan 8.290 nan 0.000 0.423 49 G N -0.816 108.373 108.800 0.648 0.000 2.320 49 G HA2 0.368 4.328 3.960 0.001 0.000 0.297 49 G HA3 0.368 4.328 3.960 0.001 0.000 0.297 49 G C -2.231 173.131 174.900 0.770 0.000 1.344 49 G CA -0.858 44.660 45.100 0.697 0.000 0.851 49 G HN 0.342 nan 8.290 nan 0.000 0.567 50 Y N -2.430 118.180 120.300 0.517 0.000 2.609 50 Y HA 0.818 5.368 4.550 0.001 0.000 0.336 50 Y C -1.334 174.727 175.900 0.269 0.000 1.129 50 Y CA -1.637 56.720 58.100 0.429 0.000 1.040 50 Y CB 1.786 40.546 38.460 0.500 0.000 1.310 50 Y HN 1.067 nan 8.280 nan 0.000 0.460 51 V N 3.187 123.312 119.914 0.353 0.000 2.448 51 V HA 0.722 4.843 4.120 0.001 0.000 0.295 51 V C -0.421 175.723 176.094 0.085 0.000 1.025 51 V CA -0.005 62.371 62.300 0.126 0.000 0.859 51 V CB 1.345 33.260 31.823 0.153 0.000 0.988 51 V HN 1.174 nan 8.190 nan 0.000 0.431 52 S N 5.508 121.119 115.700 -0.149 0.000 2.738 52 S HA 0.340 4.811 4.470 0.001 0.000 0.284 52 S C 0.898 175.273 174.600 -0.375 0.000 1.146 52 S CA 0.154 57.976 58.200 -0.630 0.000 0.997 52 S CB 0.743 63.347 63.200 -0.994 0.000 1.081 52 S HN 1.145 nan 8.310 nan 0.000 0.553 53 Y N 0.544 120.573 120.300 -0.453 0.000 2.241 53 Y HA -0.112 4.439 4.550 0.001 0.000 0.286 53 Y C 2.103 177.957 175.900 -0.076 0.000 1.166 53 Y CA 1.522 59.561 58.100 -0.101 0.000 1.203 53 Y CB -1.211 37.270 38.460 0.034 0.000 0.977 53 Y HN 0.660 nan 8.280 nan 0.000 0.529 54 S N -0.853 114.192 115.700 -1.092 0.000 2.562 54 S HA 0.331 4.801 4.470 0.001 0.000 0.221 54 S C 1.808 176.181 174.600 -0.379 0.000 0.975 54 S CA 0.429 58.126 58.200 -0.839 0.000 0.918 54 S CB -0.458 62.263 63.200 -0.798 0.000 0.772 54 S HN 1.200 nan 8.310 nan 0.000 0.531 55 G N 1.200 109.831 108.800 -0.281 0.000 2.213 55 G HA2 -0.258 3.703 3.960 0.001 0.000 0.226 55 G HA3 -0.258 3.703 3.960 0.001 0.000 0.226 55 G C 0.204 174.994 174.900 -0.183 0.000 0.992 55 G CA 0.013 45.017 45.100 -0.160 0.000 0.632 55 G HN 1.362 nan 8.290 nan 0.000 0.511 56 S N 0.764 116.311 115.700 -0.254 0.000 2.562 56 S HA 0.569 5.040 4.470 0.001 0.000 0.281 56 S C 0.338 174.717 174.600 -0.368 0.000 1.333 56 S CA 0.874 58.889 58.200 -0.309 0.000 1.052 56 S CB 1.507 64.525 63.200 -0.303 0.000 0.884 56 S HN 1.618 nan 8.310 nan 0.000 0.506 57 T N -0.266 113.962 114.554 -0.544 0.000 2.908 57 T HA 0.643 4.994 4.350 0.001 0.000 0.290 57 T C -1.401 172.659 174.700 -1.066 0.000 1.034 57 T CA -0.718 60.966 62.100 -0.693 0.000 1.010 57 T CB 0.736 69.140 68.868 -0.774 0.000 1.068 57 T HN 0.626 nan 8.240 nan 0.000 0.481 58 Y N 0.624 120.413 120.300 -0.852 0.000 2.346 58 Y HA 0.568 5.118 4.550 0.001 0.000 0.332 58 Y C -1.189 174.492 175.900 -0.364 0.000 0.985 58 Y CA -1.018 56.711 58.100 -0.618 0.000 1.112 58 Y CB 1.616 39.658 38.460 -0.696 0.000 1.170 58 Y HN 0.639 nan 8.280 nan 0.000 0.447 59 Y N 1.207 121.563 120.300 0.093 0.000 2.468 59 Y HA 0.295 4.845 4.550 0.001 0.000 0.342 59 Y C 0.184 176.182 175.900 0.164 0.000 1.021 59 Y CA -2.039 56.146 58.100 0.142 0.000 1.079 59 Y CB 1.163 39.678 38.460 0.091 0.000 1.226 59 Y HN 0.519 nan 8.280 nan 0.000 0.460 60 N N 3.612 122.535 118.700 0.372 0.000 2.468 60 N HA 0.077 4.818 4.740 0.001 0.000 0.265 60 N C -2.002 173.636 175.510 0.214 0.000 1.199 60 N CA -1.333 51.882 53.050 0.274 0.000 0.928 60 N CB 1.285 39.938 38.487 0.278 0.000 1.059 60 N HN 0.338 nan 8.380 nan 0.000 0.467 61 P HA -0.133 nan 4.420 nan 0.000 0.222 61 P C 1.217 178.584 177.300 0.113 0.000 1.142 61 P CA 1.103 64.282 63.100 0.131 0.000 0.788 61 P CB 0.148 31.913 31.700 0.108 0.000 0.767 62 S N -0.897 114.878 115.700 0.126 0.000 2.442 62 S HA -0.106 4.364 4.470 0.001 0.000 0.236 62 S C 1.639 176.302 174.600 0.105 0.000 1.007 62 S CA 0.968 59.235 58.200 0.111 0.000 0.965 62 S CB -1.441 61.840 63.200 0.135 0.000 0.773 62 S HN 0.159 nan 8.310 nan 0.000 0.504 63 L N 0.248 121.539 121.223 0.114 0.000 2.599 63 L HA 0.207 4.548 4.340 0.001 0.000 0.230 63 L C 0.367 177.267 176.870 0.050 0.000 1.141 63 L CA -0.102 54.789 54.840 0.085 0.000 0.877 63 L CB -0.485 41.620 42.059 0.077 0.000 1.009 63 L HN 0.109 nan 8.230 nan 0.000 0.447 64 K N -0.093 120.342 120.400 0.058 0.000 3.071 64 K HA -0.215 4.105 4.320 0.001 0.000 0.262 64 K C 0.575 177.190 176.600 0.025 0.000 0.977 64 K CA 0.821 57.134 56.287 0.042 0.000 0.721 64 K CB -2.391 30.128 32.500 0.032 0.000 1.293 64 K HN 0.411 nan 8.250 nan 0.000 0.475 65 S N -1.593 114.122 115.700 0.025 0.000 3.682 65 S HA -0.235 4.236 4.470 0.001 0.000 0.354 65 S C 0.928 175.496 174.600 -0.054 0.000 1.034 65 S CA 1.444 59.641 58.200 -0.006 0.000 1.084 65 S CB -0.740 62.477 63.200 0.029 0.000 0.903 65 S HN 0.548 nan 8.310 nan 0.000 0.470 66 R N -0.237 120.220 120.500 -0.072 0.000 2.362 66 R HA 0.405 4.745 4.340 0.001 0.000 0.227 66 R C 0.779 176.995 176.300 -0.139 0.000 0.905 66 R CA 0.132 56.187 56.100 -0.076 0.000 1.067 66 R CB 0.503 30.781 30.300 -0.037 0.000 1.078 66 R HN 0.619 nan 8.270 nan 0.000 0.516 67 I N 0.150 120.569 120.570 -0.251 0.000 2.525 67 I HA 0.266 4.436 4.170 0.001 0.000 0.301 67 I C -0.909 174.843 176.117 -0.609 0.000 0.992 67 I CA -0.426 60.638 61.300 -0.393 0.000 1.162 67 I CB 1.851 39.594 38.000 -0.428 0.000 1.332 67 I HN -0.138 nan 8.210 nan 0.000 0.458 68 S N 7.382 122.868 115.700 -0.358 0.000 2.571 68 S HA 0.633 5.104 4.470 0.001 0.000 0.284 68 S C -1.047 173.591 174.600 0.063 0.000 1.128 68 S CA -0.631 57.481 58.200 -0.146 0.000 0.970 68 S CB 1.090 64.267 63.200 -0.039 0.000 1.039 68 S HN 0.509 nan 8.310 nan 0.000 0.485 69 I N 4.427 125.200 120.570 0.338 0.000 2.418 69 I HA 0.434 4.604 4.170 0.001 0.000 0.287 69 I C 0.073 176.430 176.117 0.399 0.000 1.008 69 I CA -0.400 61.173 61.300 0.456 0.000 1.104 69 I CB 2.186 40.577 38.000 0.652 0.000 1.264 69 I HN 0.764 nan 8.210 nan 0.000 0.438 70 T N 2.928 117.734 114.554 0.419 0.000 2.887 70 T HA 0.738 5.088 4.350 0.001 0.000 0.292 70 T C -0.418 174.536 174.700 0.424 0.000 1.087 70 T CA -1.068 61.251 62.100 0.364 0.000 1.009 70 T CB 2.277 71.328 68.868 0.305 0.000 1.203 70 T HN 0.499 nan 8.240 nan 0.000 0.518 71 R N -0.041 120.648 120.500 0.315 0.000 2.837 71 R HA 0.681 5.022 4.340 0.001 0.000 0.271 71 R C -1.597 174.855 176.300 0.253 0.000 0.993 71 R CA -0.936 55.304 56.100 0.232 0.000 0.931 71 R CB 1.587 31.973 30.300 0.144 0.000 1.206 71 R HN 0.734 nan 8.270 nan 0.000 0.474 72 D N 0.484 120.998 120.400 0.190 0.000 2.336 72 D HA 0.135 4.775 4.640 0.001 0.000 0.248 72 D C 0.096 176.449 176.300 0.087 0.000 1.326 72 D CA -0.234 53.878 54.000 0.186 0.000 0.973 72 D CB 1.747 42.733 40.800 0.310 0.000 1.255 72 D HN 0.445 nan 8.370 nan 0.000 0.558 73 T N 0.948 115.545 114.554 0.072 0.000 2.684 73 T HA -0.179 4.171 4.350 0.001 0.000 0.267 73 T C 2.008 176.732 174.700 0.039 0.000 1.036 73 T CA 2.057 64.187 62.100 0.049 0.000 1.148 73 T CB -0.093 68.808 68.868 0.055 0.000 0.863 73 T HN 0.543 nan 8.240 nan 0.000 0.436 74 S N 1.784 117.512 115.700 0.047 0.000 2.402 74 S HA -0.154 4.317 4.470 0.001 0.000 0.233 74 S C 1.733 176.353 174.600 0.033 0.000 1.030 74 S CA 1.125 59.348 58.200 0.038 0.000 1.003 74 S CB -0.387 62.837 63.200 0.040 0.000 0.813 74 S HN 0.532 nan 8.310 nan 0.000 0.477 75 K N 0.987 121.413 120.400 0.043 0.000 2.358 75 K HA 0.233 4.554 4.320 0.001 0.000 0.197 75 K C 0.188 176.784 176.600 -0.007 0.000 1.025 75 K CA -0.029 56.279 56.287 0.034 0.000 1.104 75 K CB -0.143 32.405 32.500 0.079 0.000 0.855 75 K HN 0.444 nan 8.250 nan 0.000 0.531 76 N N 2.782 121.469 118.700 -0.021 0.000 2.705 76 N HA -0.203 4.538 4.740 0.001 0.000 0.255 76 N C -1.157 174.264 175.510 -0.148 0.000 1.008 76 N CA 0.740 53.747 53.050 -0.071 0.000 0.742 76 N CB -0.462 37.990 38.487 -0.059 0.000 0.906 76 N HN 0.497 nan 8.380 nan 0.000 0.541 77 Q N -0.266 119.427 119.800 -0.177 0.000 2.534 77 Q HA 0.543 4.884 4.340 0.001 0.000 0.290 77 Q C -1.361 174.386 176.000 -0.421 0.000 0.991 77 Q CA -1.016 54.597 55.803 -0.315 0.000 0.783 77 Q CB 1.225 29.777 28.738 -0.309 0.000 1.470 77 Q HN 0.229 nan 8.270 nan 0.000 0.406 78 Y N -1.418 118.459 120.300 -0.706 0.000 2.633 78 Y HA 0.817 5.368 4.550 0.001 0.000 0.339 78 Y C -1.628 173.896 175.900 -0.627 0.000 1.045 78 Y CA -1.278 56.453 58.100 -0.615 0.000 1.098 78 Y CB 1.208 39.533 38.460 -0.225 0.000 1.296 78 Y HN 0.671 nan 8.280 nan 0.000 0.494 79 Y N 0.676 121.231 120.300 0.425 0.000 2.634 79 Y HA 0.698 5.249 4.550 0.001 0.000 0.340 79 Y C -1.344 174.702 175.900 0.244 0.000 1.058 79 Y CA -1.373 56.902 58.100 0.291 0.000 1.081 79 Y CB 2.064 40.588 38.460 0.106 0.000 1.295 79 Y HN 0.707 nan 8.280 nan 0.000 0.487 80 L N 2.112 123.269 121.223 -0.111 0.000 2.406 80 L HA 0.629 4.970 4.340 0.001 0.000 0.272 80 L C -1.767 174.899 176.870 -0.341 0.000 0.980 80 L CA -0.373 54.130 54.840 -0.560 0.000 0.831 80 L CB 1.355 42.413 42.059 -1.667 0.000 1.253 80 L HN 0.566 nan 8.230 nan 0.000 0.406 81 D N 5.065 125.338 120.400 -0.212 0.000 2.375 81 D HA 0.505 5.145 4.640 0.001 0.000 0.247 81 D C -1.327 174.864 176.300 -0.182 0.000 1.061 81 D CA -0.048 53.845 54.000 -0.178 0.000 0.834 81 D CB 2.744 43.477 40.800 -0.113 0.000 1.247 81 D HN 0.413 nan 8.370 nan 0.000 0.489 82 L N 3.221 124.342 121.223 -0.168 0.000 2.406 82 L HA 0.332 4.672 4.340 0.001 0.000 0.270 82 L C -0.774 176.041 176.870 -0.091 0.000 0.982 82 L CA -0.535 54.232 54.840 -0.121 0.000 0.843 82 L CB 1.039 43.042 42.059 -0.093 0.000 1.225 82 L HN 0.134 nan 8.230 nan 0.000 0.412 83 N N 2.231 120.886 118.700 -0.076 0.000 2.483 83 N HA 0.224 4.965 4.740 0.001 0.000 0.269 83 N C 0.101 175.589 175.510 -0.035 0.000 1.209 83 N CA -0.037 52.979 53.050 -0.057 0.000 0.969 83 N CB 1.055 39.510 38.487 -0.053 0.000 1.173 83 N HN 0.608 nan 8.380 nan 0.000 0.475 84 S N -1.080 114.602 115.700 -0.030 0.000 3.447 84 S HA -0.125 4.345 4.470 0.001 0.000 0.371 84 S C 0.573 175.169 174.600 -0.006 0.000 0.951 84 S CA 0.312 58.502 58.200 -0.017 0.000 1.269 84 S CB -1.819 61.373 63.200 -0.013 0.000 0.919 84 S HN 0.510 nan 8.310 nan 0.000 0.516 85 V N -0.306 119.603 119.914 -0.008 0.000 3.096 85 V HA 0.797 4.917 4.120 0.001 0.000 0.306 85 V C 0.738 176.844 176.094 0.019 0.000 1.088 85 V CA 0.219 62.526 62.300 0.012 0.000 1.129 85 V CB 1.372 33.199 31.823 0.006 0.000 1.014 85 V HN 0.788 nan 8.190 nan 0.000 0.486 86 T N -1.135 113.442 114.554 0.037 0.000 2.831 86 T HA 0.433 4.784 4.350 0.001 0.000 0.287 86 T C 1.017 175.747 174.700 0.049 0.000 1.070 86 T CA 0.089 62.209 62.100 0.032 0.000 1.010 86 T CB 1.095 69.978 68.868 0.026 0.000 1.264 86 T HN 1.174 nan 8.240 nan 0.000 0.532 87 T N -1.459 113.119 114.554 0.040 0.000 2.977 87 T HA -0.046 4.305 4.350 0.001 0.000 0.271 87 T C 1.290 176.033 174.700 0.071 0.000 1.105 87 T CA 0.919 63.049 62.100 0.051 0.000 1.116 87 T CB -0.484 68.404 68.868 0.033 0.000 0.878 87 T HN 0.600 nan 8.240 nan 0.000 0.509 88 E N 1.413 121.648 120.200 0.058 0.000 2.478 88 E HA -0.035 4.315 4.350 0.001 0.000 0.198 88 E C 1.039 177.743 176.600 0.173 0.000 1.046 88 E CA 0.488 56.917 56.400 0.048 0.000 0.870 88 E CB -0.138 29.556 29.700 -0.010 0.000 0.818 88 E HN 0.654 nan 8.360 nan 0.000 0.527 89 D N 0.230 120.752 120.400 0.203 0.000 2.349 89 D HA 0.007 4.647 4.640 0.001 0.000 0.214 89 D C -0.041 176.451 176.300 0.319 0.000 1.063 89 D CA 0.183 54.363 54.000 0.301 0.000 0.847 89 D CB 0.405 41.335 40.800 0.216 0.000 0.933 89 D HN -0.066 nan 8.370 nan 0.000 0.513 90 T N 1.491 116.196 114.554 0.252 0.000 2.853 90 T HA 0.456 4.807 4.350 0.001 0.000 0.298 90 T C 0.217 175.054 174.700 0.228 0.000 0.978 90 T CA 0.040 62.269 62.100 0.214 0.000 1.152 90 T CB 1.085 70.041 68.868 0.148 0.000 0.914 90 T HN 0.167 nan 8.240 nan 0.000 0.539 91 A N 3.096 126.018 122.820 0.170 0.000 2.490 91 A HA 0.599 4.919 4.320 0.001 0.000 0.292 91 A C -0.528 177.028 177.584 -0.047 0.000 1.047 91 A CA -1.012 50.994 52.037 -0.052 0.000 0.632 91 A CB 0.672 19.382 19.000 -0.484 0.000 1.323 91 A HN 0.543 nan 8.150 nan 0.000 0.448 92 T N 1.598 116.040 114.554 -0.186 0.000 2.744 92 T HA 0.566 4.916 4.350 0.001 0.000 0.291 92 T C -1.196 173.261 174.700 -0.406 0.000 0.957 92 T CA 0.506 62.481 62.100 -0.208 0.000 1.002 92 T CB -0.223 68.506 68.868 -0.231 0.000 0.919 92 T HN 0.326 nan 8.240 nan 0.000 0.468 93 Y N 2.638 122.756 120.300 -0.303 0.000 2.320 93 Y HA 0.509 5.059 4.550 0.001 0.000 0.334 93 Y C -0.274 175.539 175.900 -0.146 0.000 1.055 93 Y CA -1.002 57.028 58.100 -0.116 0.000 1.143 93 Y CB 0.787 39.245 38.460 -0.004 0.000 1.193 93 Y HN 0.562 nan 8.280 nan 0.000 0.477 94 Y N 1.238 121.765 120.300 0.378 0.000 2.499 94 Y HA 0.596 5.147 4.550 0.001 0.000 0.347 94 Y C -0.163 175.822 175.900 0.141 0.000 0.987 94 Y CA -1.632 56.652 58.100 0.306 0.000 1.044 94 Y CB 1.370 40.062 38.460 0.386 0.000 1.245 94 Y HN 0.693 nan 8.280 nan 0.000 0.461 95 c N 0.621 119.224 118.600 0.004 0.000 2.435 95 c HA 1.053 5.623 4.570 0.001 0.000 0.333 95 c C -0.111 173.824 174.090 -0.258 0.000 1.202 95 c CA -0.752 55.273 56.329 -0.507 0.000 1.830 95 c CB 0.427 42.268 42.510 -1.116 0.000 2.326 95 c HN 1.121 nan 8.230 nan 0.000 0.507 96 A N 2.331 124.963 122.820 -0.313 0.000 2.608 96 A HA 0.752 5.073 4.320 0.001 0.000 0.292 96 A C -0.696 176.793 177.584 -0.159 0.000 1.066 96 A CA -0.650 51.110 52.037 -0.461 0.000 0.676 96 A CB 0.705 18.729 19.000 -1.626 0.000 1.277 96 A HN 1.196 nan 8.150 nan 0.000 0.413 97 N N -0.439 118.199 118.700 -0.103 0.000 2.424 97 N HA 0.209 4.949 4.740 0.001 0.000 0.257 97 N C 0.659 176.037 175.510 -0.220 0.000 1.250 97 N CA -0.276 52.636 53.050 -0.230 0.000 0.946 97 N CB 0.620 38.910 38.487 -0.328 0.000 1.175 97 N HN 0.797 nan 8.380 nan 0.000 0.477 98 W N 1.021 122.084 121.300 -0.394 0.000 2.325 98 W HA -0.180 4.480 4.660 0.001 0.000 0.299 98 W C 1.094 177.442 176.519 -0.285 0.000 1.215 98 W CA 1.381 58.542 57.345 -0.307 0.000 1.244 98 W CB -0.130 29.115 29.460 -0.358 0.000 1.140 98 W HN 0.616 nan 8.180 nan 0.000 0.523 99 D N -0.730 119.608 120.400 -0.103 0.000 2.264 99 D HA -0.031 4.609 4.640 0.001 0.000 0.208 99 D C 2.064 178.214 176.300 -0.251 0.000 0.966 99 D CA 1.966 55.840 54.000 -0.209 0.000 0.864 99 D CB -0.654 40.049 40.800 -0.162 0.000 0.933 99 D HN 0.346 nan 8.370 nan 0.000 0.499 100 G N 1.027 109.686 108.800 -0.235 0.000 2.157 100 G HA2 -0.250 3.711 3.960 0.001 0.000 0.248 100 G HA3 -0.250 3.711 3.960 0.001 0.000 0.248 100 G C 0.691 175.642 174.900 0.084 0.000 0.979 100 G CA 0.453 45.524 45.100 -0.049 0.000 0.650 100 G HN 0.230 nan 8.290 nan 0.000 0.529 101 D N -0.843 119.426 120.400 -0.219 0.000 2.213 101 D HA 0.109 4.750 4.640 0.001 0.000 0.205 101 D C 0.248 176.379 176.300 -0.281 0.000 0.961 101 D CA 0.989 54.770 54.000 -0.366 0.000 0.853 101 D CB 0.133 40.453 40.800 -0.800 0.000 0.967 101 D HN 0.495 nan 8.370 nan 0.000 0.496 102 Y N -0.753 119.626 120.300 0.130 0.000 2.328 102 Y HA 0.391 4.941 4.550 0.001 0.000 0.336 102 Y C -0.520 175.448 175.900 0.112 0.000 0.960 102 Y CA -1.235 56.966 58.100 0.169 0.000 1.134 102 Y CB 0.693 39.238 38.460 0.142 0.000 1.166 102 Y HN -0.225 nan 8.280 nan 0.000 0.464 103 W N 0.803 122.221 121.300 0.196 0.000 2.864 103 W HA 0.728 5.388 4.660 0.001 0.000 0.343 103 W C 0.393 176.994 176.519 0.136 0.000 1.109 103 W CA -1.203 56.221 57.345 0.132 0.000 1.192 103 W CB 1.753 31.243 29.460 0.050 0.000 1.426 103 W HN 0.718 nan 8.180 nan 0.000 0.529 104 G N 0.200 109.215 108.800 0.360 0.000 2.588 104 G HA2 0.290 4.251 3.960 0.001 0.000 0.281 104 G HA3 0.290 4.251 3.960 0.001 0.000 0.281 104 G C 0.455 175.545 174.900 0.317 0.000 1.236 104 G CA -0.453 44.795 45.100 0.247 0.000 0.969 104 G HN 0.629 nan 8.290 nan 0.000 0.504 105 Q N -1.072 118.857 119.800 0.215 0.000 2.378 105 Q HA 0.338 4.678 4.340 0.001 0.000 0.205 105 Q C 0.996 177.128 176.000 0.220 0.000 0.954 105 Q CA 0.453 56.377 55.803 0.201 0.000 0.901 105 Q CB -0.005 28.802 28.738 0.116 0.000 0.981 105 Q HN 1.418 nan 8.270 nan 0.000 0.483 106 G N 0.112 109.014 108.800 0.170 0.000 2.777 106 G HA2 -0.134 3.827 3.960 0.001 0.000 0.686 106 G HA3 -0.134 3.827 3.960 0.001 0.000 0.686 106 G C -0.857 173.969 174.900 -0.125 0.000 1.177 106 G CA -0.188 44.805 45.100 -0.178 0.000 0.775 106 G HN 0.251 nan 8.290 nan 0.000 0.613 107 T N 1.143 115.608 114.554 -0.147 0.000 2.991 107 T HA 0.538 4.889 4.350 0.001 0.000 0.303 107 T C -0.310 174.380 174.700 -0.017 0.000 1.015 107 T CA -0.408 61.666 62.100 -0.044 0.000 1.007 107 T CB 1.111 69.983 68.868 0.006 0.000 1.034 107 T HN 1.609 nan 8.240 nan 0.000 0.446 108 L N 6.653 127.870 121.223 -0.011 0.000 2.360 108 L HA 0.679 5.019 4.340 0.001 0.000 0.276 108 L C -0.950 175.945 176.870 0.042 0.000 1.121 108 L CA 0.222 55.079 54.840 0.027 0.000 0.845 108 L CB 0.686 42.754 42.059 0.014 0.000 1.143 108 L HN 0.462 nan 8.230 nan 0.000 0.452 109 V N 4.524 124.497 119.914 0.097 0.000 2.444 109 V HA 0.471 4.592 4.120 0.001 0.000 0.294 109 V C -0.022 176.117 176.094 0.073 0.000 1.022 109 V CA -0.522 61.796 62.300 0.029 0.000 0.850 109 V CB 1.729 33.482 31.823 -0.117 0.000 0.992 109 V HN 0.855 nan 8.190 nan 0.000 0.426 110 T N 4.365 118.941 114.554 0.036 0.000 2.794 110 T HA 0.524 4.874 4.350 0.001 0.000 0.280 110 T C -0.240 174.478 174.700 0.030 0.000 0.987 110 T CA -0.387 61.740 62.100 0.047 0.000 0.993 110 T CB 1.641 70.530 68.868 0.034 0.000 0.939 110 T HN 0.333 nan 8.240 nan 0.000 0.449 111 V N 3.355 123.295 119.914 0.044 0.000 2.350 111 V HA 0.680 4.801 4.120 0.001 0.000 0.276 111 V C 0.172 176.281 176.094 0.025 0.000 1.028 111 V CA -0.368 61.949 62.300 0.029 0.000 0.860 111 V CB 1.039 32.887 31.823 0.042 0.000 0.990 111 V HN 0.927 nan 8.190 nan 0.000 0.453 112 S N 3.327 119.035 115.700 0.013 0.000 2.541 112 S HA 0.661 5.131 4.470 0.001 0.000 0.271 112 S C 0.810 175.412 174.600 0.004 0.000 1.133 112 S CA 0.176 58.383 58.200 0.011 0.000 0.876 112 S CB 2.079 65.287 63.200 0.012 0.000 1.105 112 S HN 0.921 nan 8.310 nan 0.000 0.470 113 A N 2.516 125.339 122.820 0.004 0.000 2.121 113 A HA 0.514 4.834 4.320 0.001 0.000 0.218 113 A C 1.135 178.719 177.584 -0.001 0.000 1.154 113 A CA 1.398 53.436 52.037 0.001 0.000 0.679 113 A CB -0.726 18.275 19.000 0.001 0.000 0.795 113 A HN 1.238 nan 8.150 nan 0.000 0.458 114 A N 0.000 122.821 122.820 0.001 0.000 2.254 114 A HA 0.000 4.321 4.320 0.001 0.000 0.244 114 A CA 0.000 52.037 52.037 0.000 0.000 0.836 114 A CB 0.000 19.001 19.000 0.002 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486