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 1j1p_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 -0.104 0.000 2.045 1 D CA 0.000 53.973 54.000 -0.044 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 2 V N 0.878 120.651 119.914 -0.234 0.000 2.567 2 V HA 0.466 4.586 4.120 0.001 0.000 0.289 2 V C -0.126 175.827 176.094 -0.234 0.000 1.049 2 V CA -0.158 61.941 62.300 -0.335 0.000 0.969 2 V CB 1.332 32.703 31.823 -0.754 0.000 0.995 2 V HN 0.330 nan 8.190 nan 0.000 0.471 3 Q N 3.314 123.040 119.800 -0.124 0.000 2.359 3 Q HA 0.679 5.019 4.340 0.001 0.000 0.274 3 Q C -1.838 174.150 176.000 -0.020 0.000 1.074 3 Q CA -0.796 54.986 55.803 -0.035 0.000 0.810 3 Q CB 2.740 31.468 28.738 -0.017 0.000 1.342 3 Q HN 0.470 nan 8.270 nan 0.000 0.427 4 L N 1.676 122.919 121.223 0.034 0.000 2.354 4 L HA 0.542 4.883 4.340 0.001 0.000 0.269 4 L C -0.958 175.922 176.870 0.016 0.000 1.005 4 L CA -0.231 54.616 54.840 0.012 0.000 0.819 4 L CB 2.180 44.284 42.059 0.076 0.000 1.311 4 L HN 0.592 nan 8.230 nan 0.000 0.423 5 Q N 1.401 121.181 119.800 -0.032 0.000 2.281 5 Q HA 0.457 4.798 4.340 0.001 0.000 0.263 5 Q C -1.524 174.465 176.000 -0.018 0.000 0.989 5 Q CA -0.663 55.139 55.803 -0.002 0.000 0.852 5 Q CB 1.896 30.636 28.738 0.002 0.000 1.337 5 Q HN 0.603 nan 8.270 nan 0.000 0.418 6 E N 1.057 121.275 120.200 0.031 0.000 2.319 6 E HA 0.577 4.928 4.350 0.001 0.000 0.268 6 E C -0.927 175.706 176.600 0.056 0.000 1.050 6 E CA -0.112 56.335 56.400 0.078 0.000 0.878 6 E CB 1.582 31.378 29.700 0.161 0.000 1.066 6 E HN 0.567 nan 8.360 nan 0.000 0.406 7 S N -0.074 115.662 115.700 0.061 0.000 2.550 7 S HA 0.906 5.376 4.470 0.001 0.000 0.270 7 S C -0.220 174.388 174.600 0.013 0.000 1.145 7 S CA -0.402 57.816 58.200 0.029 0.000 0.852 7 S CB 1.873 65.088 63.200 0.024 0.000 1.119 7 S HN 0.962 nan 8.310 nan 0.000 0.465 8 G N 0.927 109.720 108.800 -0.013 0.000 2.359 8 G HA2 0.391 4.351 3.960 0.001 0.000 0.314 8 G HA3 0.391 4.351 3.960 0.001 0.000 0.314 8 G C -3.372 171.495 174.900 -0.055 0.000 1.364 8 G CA -0.507 44.567 45.100 -0.043 0.000 0.978 8 G HN 0.821 nan 8.290 nan 0.000 0.615 9 P HA 0.286 nan 4.420 nan 0.000 0.266 9 P C 0.552 177.811 177.300 -0.068 0.000 1.195 9 P CA 0.081 63.143 63.100 -0.062 0.000 0.768 9 P CB 1.325 32.984 31.700 -0.068 0.000 0.838 10 S N 0.694 116.368 115.700 -0.044 0.000 2.503 10 S HA 0.102 4.573 4.470 0.001 0.000 0.217 10 S C 0.542 175.126 174.600 -0.027 0.000 0.999 10 S CA 0.064 58.245 58.200 -0.033 0.000 0.914 10 S CB -0.142 63.048 63.200 -0.016 0.000 0.782 10 S HN 0.398 nan 8.310 nan 0.000 0.520 11 L N 2.382 123.587 121.223 -0.030 0.000 2.409 11 L HA 0.681 5.021 4.340 0.001 0.000 0.272 11 L C -0.889 175.961 176.870 -0.032 0.000 0.980 11 L CA -0.780 54.047 54.840 -0.022 0.000 0.826 11 L CB 1.861 43.912 42.059 -0.013 0.000 1.268 11 L HN 0.030 nan 8.230 nan 0.000 0.407 12 V N 1.217 121.113 119.914 -0.030 0.000 3.102 12 V HA 0.729 4.849 4.120 0.001 0.000 0.312 12 V C -0.746 175.335 176.094 -0.021 0.000 1.135 12 V CA -0.980 61.298 62.300 -0.036 0.000 1.022 12 V CB 2.057 33.846 31.823 -0.057 0.000 1.056 12 V HN 0.638 nan 8.190 nan 0.000 0.436 13 K N 1.484 121.871 120.400 -0.023 0.000 2.098 13 K HA 0.568 4.889 4.320 0.001 0.000 0.258 13 K C -2.767 173.825 176.600 -0.013 0.000 0.973 13 K CA -2.055 54.223 56.287 -0.015 0.000 0.898 13 K CB 1.505 33.996 32.500 -0.016 0.000 1.057 13 K HN 0.500 nan 8.250 nan 0.000 0.447 14 P HA -0.035 nan 4.420 nan 0.000 0.266 14 P C 0.386 177.681 177.300 -0.008 0.000 1.195 14 P CA 0.608 63.707 63.100 -0.002 0.000 0.768 14 P CB 0.696 32.397 31.700 0.001 0.000 0.838 15 S N -0.069 115.626 115.700 -0.008 0.000 2.427 15 S HA -0.201 4.270 4.470 0.001 0.000 0.253 15 S C 0.492 175.079 174.600 -0.021 0.000 1.246 15 S CA 1.506 59.698 58.200 -0.013 0.000 1.421 15 S CB -1.865 61.328 63.200 -0.011 0.000 1.769 15 S HN 0.785 nan 8.310 nan 0.000 0.620 16 Q N 0.483 120.267 119.800 -0.026 0.000 2.222 16 Q HA 0.647 4.988 4.340 0.001 0.000 0.211 16 Q C -0.324 175.647 176.000 -0.048 0.000 1.013 16 Q CA -0.179 55.602 55.803 -0.037 0.000 0.993 16 Q CB 0.538 29.252 28.738 -0.040 0.000 1.151 16 Q HN 0.272 nan 8.270 nan 0.000 0.544 17 T N 1.873 116.390 114.554 -0.060 0.000 2.744 17 T HA 0.346 4.697 4.350 0.001 0.000 0.291 17 T C -0.792 173.846 174.700 -0.104 0.000 0.957 17 T CA -0.602 61.451 62.100 -0.078 0.000 1.002 17 T CB 0.599 69.420 68.868 -0.079 0.000 0.919 17 T HN 0.452 nan 8.240 nan 0.000 0.468 18 L N 4.040 125.185 121.223 -0.131 0.000 2.290 18 L HA 0.580 4.920 4.340 0.001 0.000 0.284 18 L C -0.319 176.413 176.870 -0.230 0.000 1.078 18 L CA 0.308 55.035 54.840 -0.189 0.000 0.815 18 L CB 0.792 42.710 42.059 -0.235 0.000 1.162 18 L HN 0.525 nan 8.230 nan 0.000 0.435 19 S N 5.929 121.493 115.700 -0.226 0.000 2.532 19 S HA 0.767 5.238 4.470 0.001 0.000 0.299 19 S C -0.768 173.691 174.600 -0.235 0.000 1.105 19 S CA -0.579 57.488 58.200 -0.222 0.000 1.018 19 S CB 1.353 64.460 63.200 -0.156 0.000 1.021 19 S HN 0.568 nan 8.310 nan 0.000 0.483 20 L N 1.771 122.822 121.223 -0.287 0.000 2.371 20 L HA 0.691 5.031 4.340 0.001 0.000 0.262 20 L C -0.401 176.473 176.870 0.007 0.000 1.006 20 L CA -0.669 54.040 54.840 -0.218 0.000 0.818 20 L CB 2.596 44.398 42.059 -0.428 0.000 1.354 20 L HN 0.506 nan 8.230 nan 0.000 0.415 21 T N 0.123 114.768 114.554 0.151 0.000 2.863 21 T HA 0.329 4.680 4.350 0.001 0.000 0.285 21 T C -1.238 173.529 174.700 0.112 0.000 1.009 21 T CA -0.353 61.880 62.100 0.222 0.000 0.989 21 T CB 1.763 70.767 68.868 0.226 0.000 1.004 21 T HN 0.588 nan 8.240 nan 0.000 0.455 22 c N 3.242 121.734 118.600 -0.180 0.000 2.322 22 c HA 0.678 5.249 4.570 0.001 0.000 0.324 22 c C 0.090 173.939 174.090 -0.402 0.000 1.249 22 c CA -0.438 55.636 56.329 -0.425 0.000 1.453 22 c CB -0.698 41.125 42.510 -1.146 0.000 2.145 22 c HN 0.886 nan 8.230 nan 0.000 0.466 23 S N 4.100 119.664 115.700 -0.226 0.000 2.457 23 S HA 0.547 5.017 4.470 0.001 0.000 0.289 23 S C -0.319 174.168 174.600 -0.188 0.000 1.163 23 S CA -0.447 57.645 58.200 -0.181 0.000 1.078 23 S CB 1.275 64.420 63.200 -0.093 0.000 0.987 23 S HN 0.668 nan 8.310 nan 0.000 0.482 24 V N 3.913 123.693 119.914 -0.223 0.000 2.398 24 V HA 0.640 4.760 4.120 0.001 0.000 0.286 24 V C 0.328 176.342 176.094 -0.134 0.000 1.026 24 V CA -0.660 61.506 62.300 -0.224 0.000 0.868 24 V CB 1.525 33.097 31.823 -0.419 0.000 0.982 24 V HN 1.000 nan 8.190 nan 0.000 0.443 25 T N 0.600 115.098 114.554 -0.094 0.000 2.861 25 T HA 0.744 5.094 4.350 0.001 0.000 0.287 25 T C 0.606 175.269 174.700 -0.062 0.000 1.003 25 T CA 0.148 62.209 62.100 -0.064 0.000 0.977 25 T CB 1.822 70.662 68.868 -0.047 0.000 0.996 25 T HN 1.509 nan 8.240 nan 0.000 0.448 26 G N 1.579 110.353 108.800 -0.044 0.000 2.278 26 G HA2 -0.020 3.941 3.960 0.001 0.000 0.210 26 G HA3 -0.020 3.941 3.960 0.001 0.000 0.210 26 G C -0.325 174.560 174.900 -0.024 0.000 1.000 26 G CA 0.221 45.294 45.100 -0.043 0.000 0.635 26 G HN 1.099 nan 8.290 nan 0.000 0.495 27 D N -0.827 119.569 120.400 -0.007 0.000 2.694 27 D HA 0.535 5.175 4.640 0.001 0.000 0.260 27 D C -0.297 176.038 176.300 0.057 0.000 1.250 27 D CA 0.530 54.549 54.000 0.033 0.000 0.763 27 D CB 1.035 41.868 40.800 0.054 0.000 1.311 27 D HN 0.339 nan 8.370 nan 0.000 0.420 28 S N 0.400 116.148 115.700 0.080 0.000 2.564 28 S HA 0.232 4.703 4.470 0.001 0.000 0.278 28 S C 1.864 176.572 174.600 0.181 0.000 1.333 28 S CA -0.429 57.825 58.200 0.089 0.000 1.048 28 S CB 0.151 63.401 63.200 0.083 0.000 0.900 28 S HN 0.415 nan 8.310 nan 0.000 0.505 29 I N 2.593 123.236 120.570 0.122 0.000 2.916 29 I HA -0.016 4.154 4.170 0.001 0.000 0.267 29 I C 1.855 178.244 176.117 0.452 0.000 1.263 29 I CA 1.291 62.735 61.300 0.240 0.000 1.471 29 I CB -1.237 36.664 38.000 -0.164 0.000 1.089 29 I HN 0.712 nan 8.210 nan 0.000 0.468 30 T N -2.704 112.004 114.554 0.255 0.000 3.160 30 T HA 0.099 4.450 4.350 0.001 0.000 0.257 30 T C 1.375 176.206 174.700 0.218 0.000 1.147 30 T CA 0.656 62.891 62.100 0.225 0.000 1.064 30 T CB -0.284 68.673 68.868 0.148 0.000 0.949 30 T HN 0.328 nan 8.240 nan 0.000 0.526 31 S N 1.037 116.873 115.700 0.226 0.000 2.582 31 S HA 0.314 4.784 4.470 0.001 0.000 0.234 31 S C -0.355 174.283 174.600 0.063 0.000 0.961 31 S CA -0.589 57.690 58.200 0.131 0.000 0.953 31 S CB 0.038 63.301 63.200 0.105 0.000 0.800 31 S HN 0.566 nan 8.310 nan 0.000 0.471 32 D N -0.764 119.674 120.400 0.063 0.000 2.713 32 D HA 0.280 4.920 4.640 0.001 0.000 0.306 32 D C -1.880 174.243 176.300 -0.294 0.000 1.299 32 D CA -0.423 53.409 54.000 -0.280 0.000 0.823 32 D CB 0.948 41.332 40.800 -0.692 0.000 1.353 32 D HN -0.097 nan 8.370 nan 0.000 0.447 33 Y N -0.107 119.741 120.300 -0.752 0.000 2.361 33 Y HA 0.519 5.069 4.550 0.001 0.000 0.332 33 Y C -0.270 175.116 175.900 -0.856 0.000 1.101 33 Y CA -0.994 56.786 58.100 -0.535 0.000 1.137 33 Y CB 1.034 39.245 38.460 -0.415 0.000 1.207 33 Y HN 0.170 nan 8.280 nan 0.000 0.463 34 W N 0.981 122.280 121.300 -0.002 0.000 2.702 34 W HA 0.697 5.357 4.660 0.001 0.000 0.331 34 W C -0.495 175.950 176.519 -0.123 0.000 1.049 34 W CA -0.452 56.670 57.345 -0.372 0.000 1.230 34 W CB 1.931 30.563 29.460 -1.381 0.000 1.408 34 W HN 0.288 nan 8.180 nan 0.000 0.492 35 S N 0.710 116.498 115.700 0.147 0.000 2.677 35 S HA 0.631 5.102 4.470 0.001 0.000 0.304 35 S C -1.763 172.824 174.600 -0.022 0.000 1.108 35 S CA -0.837 57.488 58.200 0.208 0.000 0.944 35 S CB 1.529 64.809 63.200 0.132 0.000 1.127 35 S HN 0.440 nan 8.310 nan 0.000 0.511 36 W N 0.797 122.209 121.300 0.187 0.000 2.839 36 W HA 0.714 5.374 4.660 0.001 0.000 0.334 36 W C -1.255 175.227 176.519 -0.062 0.000 1.064 36 W CA -0.344 57.083 57.345 0.136 0.000 1.236 36 W CB 1.091 30.697 29.460 0.242 0.000 1.405 36 W HN 0.339 nan 8.180 nan 0.000 0.478 37 I N 3.341 124.038 120.570 0.211 0.000 2.769 37 I HA 0.552 4.723 4.170 0.001 0.000 0.298 37 I C -0.397 175.837 176.117 0.196 0.000 1.128 37 I CA -1.212 60.131 61.300 0.073 0.000 1.031 37 I CB 2.130 40.132 38.000 0.004 0.000 1.235 37 I HN 0.406 nan 8.210 nan 0.000 0.423 38 R N 3.047 123.528 120.500 -0.032 0.000 2.795 38 R HA 0.752 5.093 4.340 0.001 0.000 0.275 38 R C -1.269 174.828 176.300 -0.339 0.000 0.981 38 R CA -1.079 54.833 56.100 -0.312 0.000 0.917 38 R CB 2.160 31.901 30.300 -0.931 0.000 1.202 38 R HN 0.478 nan 8.270 nan 0.000 0.469 39 K N 2.739 122.970 120.400 -0.283 0.000 2.358 39 K HA 0.324 4.644 4.320 0.001 0.000 0.260 39 K C -1.365 175.068 176.600 -0.278 0.000 0.956 39 K CA -0.624 55.557 56.287 -0.178 0.000 0.834 39 K CB 0.885 33.454 32.500 0.115 0.000 1.102 39 K HN 0.403 nan 8.250 nan 0.000 0.431 40 F N 3.686 123.643 119.950 0.011 0.000 2.370 40 F HA 0.366 4.894 4.527 0.002 0.000 0.319 40 F C -1.678 174.134 175.800 0.021 0.000 1.129 40 F CA -2.304 55.700 58.000 0.006 0.000 1.109 40 F CB 0.193 39.199 39.000 0.010 0.000 1.262 40 F HN 0.450 nan 8.300 nan 0.000 0.534 41 P HA 0.221 nan 4.420 nan 0.000 0.266 41 P C 0.310 177.684 177.300 0.124 0.000 1.195 41 P CA 0.806 63.986 63.100 0.134 0.000 0.768 41 P CB 0.508 32.271 31.700 0.106 0.000 0.838 42 G N 2.245 111.098 108.800 0.087 0.000 2.134 42 G HA2 -0.230 3.730 3.960 0.001 0.000 0.209 42 G HA3 -0.230 3.730 3.960 0.001 0.000 0.209 42 G C 0.282 175.226 174.900 0.073 0.000 0.993 42 G CA -0.157 44.985 45.100 0.071 0.000 0.669 42 G HN 0.589 nan 8.290 nan 0.000 0.519 43 N N -1.184 117.563 118.700 0.077 0.000 2.740 43 N HA -0.179 4.562 4.740 0.001 0.000 0.248 43 N C 0.276 175.835 175.510 0.082 0.000 1.062 43 N CA 1.763 54.850 53.050 0.063 0.000 0.704 43 N CB -0.550 37.958 38.487 0.036 0.000 0.968 43 N HN 1.007 nan 8.380 nan 0.000 0.547 44 R N 0.861 121.445 120.500 0.139 0.000 2.265 44 R HA 0.480 4.820 4.340 0.001 0.000 0.328 44 R C -0.305 176.112 176.300 0.195 0.000 0.969 44 R CA -0.462 55.751 56.100 0.188 0.000 0.832 44 R CB 0.637 31.094 30.300 0.261 0.000 1.139 44 R HN 0.115 nan 8.270 nan 0.000 0.457 45 L N 3.252 124.552 121.223 0.128 0.000 2.325 45 L HA 0.451 4.792 4.340 0.001 0.000 0.279 45 L C -0.062 176.893 176.870 0.141 0.000 1.054 45 L CA -0.356 54.533 54.840 0.082 0.000 0.804 45 L CB 1.650 43.742 42.059 0.056 0.000 1.200 45 L HN 0.653 nan 8.230 nan 0.000 0.436 46 E N 1.954 122.213 120.200 0.099 0.000 2.246 46 E HA 0.203 4.553 4.350 0.001 0.000 0.266 46 E C -1.768 174.945 176.600 0.189 0.000 0.880 46 E CA -0.756 55.757 56.400 0.189 0.000 0.762 46 E CB 1.642 31.502 29.700 0.267 0.000 1.180 46 E HN 0.418 nan 8.360 nan 0.000 0.416 47 Y N 5.416 125.812 120.300 0.159 0.000 2.486 47 Y HA 0.136 4.686 4.550 0.001 0.000 0.348 47 Y C 1.005 177.046 175.900 0.234 0.000 1.000 47 Y CA 0.284 58.497 58.100 0.189 0.000 1.253 47 Y CB 0.673 39.231 38.460 0.164 0.000 1.140 47 Y HN 0.719 nan 8.280 nan 0.000 0.526 48 M N 3.280 123.079 119.600 0.331 0.000 2.193 48 M HA 0.181 4.662 4.480 0.001 0.000 0.265 48 M C 0.990 177.600 176.300 0.518 0.000 1.071 48 M CA 1.353 56.880 55.300 0.379 0.000 1.140 48 M CB 0.022 32.817 32.600 0.325 0.000 1.369 48 M HN 0.796 nan 8.290 nan 0.000 0.423 49 G N -0.857 108.331 108.800 0.646 0.000 2.320 49 G HA2 0.376 4.337 3.960 0.001 0.000 0.297 49 G HA3 0.376 4.337 3.960 0.001 0.000 0.297 49 G C -2.237 173.122 174.900 0.765 0.000 1.344 49 G CA -0.850 44.666 45.100 0.693 0.000 0.851 49 G HN 0.343 nan 8.290 nan 0.000 0.567 50 Y N -2.435 118.171 120.300 0.510 0.000 2.609 50 Y HA 0.815 5.365 4.550 0.001 0.000 0.336 50 Y C -1.387 174.669 175.900 0.260 0.000 1.129 50 Y CA -1.629 56.724 58.100 0.423 0.000 1.040 50 Y CB 1.778 40.535 38.460 0.495 0.000 1.310 50 Y HN 1.067 nan 8.280 nan 0.000 0.460 51 V N 3.211 123.336 119.914 0.351 0.000 2.487 51 V HA 0.724 4.844 4.120 0.001 0.000 0.298 51 V C -0.442 175.710 176.094 0.097 0.000 1.028 51 V CA 0.005 62.380 62.300 0.126 0.000 0.860 51 V CB 1.358 33.274 31.823 0.155 0.000 0.991 51 V HN 1.175 nan 8.190 nan 0.000 0.427 52 S N 5.529 121.147 115.700 -0.137 0.000 2.730 52 S HA 0.347 4.817 4.470 0.001 0.000 0.284 52 S C 0.905 175.312 174.600 -0.322 0.000 1.153 52 S CA 0.148 57.992 58.200 -0.594 0.000 0.995 52 S CB 0.775 63.371 63.200 -1.007 0.000 1.058 52 S HN 1.147 nan 8.310 nan 0.000 0.552 53 Y N 0.639 120.695 120.300 -0.407 0.000 2.241 53 Y HA -0.133 4.418 4.550 0.001 0.000 0.286 53 Y C 2.138 177.997 175.900 -0.068 0.000 1.166 53 Y CA 1.587 59.639 58.100 -0.081 0.000 1.203 53 Y CB -1.353 37.136 38.460 0.048 0.000 0.977 53 Y HN 0.668 nan 8.280 nan 0.000 0.529 54 S N -0.793 114.312 115.700 -0.991 0.000 2.522 54 S HA 0.299 4.770 4.470 0.001 0.000 0.227 54 S C 1.835 176.218 174.600 -0.362 0.000 0.986 54 S CA 0.500 58.225 58.200 -0.792 0.000 0.929 54 S CB -0.534 62.212 63.200 -0.757 0.000 0.769 54 S HN 1.247 nan 8.310 nan 0.000 0.529 55 G N 1.145 109.785 108.800 -0.266 0.000 2.195 55 G HA2 -0.252 3.709 3.960 0.001 0.000 0.224 55 G HA3 -0.252 3.709 3.960 0.001 0.000 0.224 55 G C 0.181 174.973 174.900 -0.180 0.000 0.990 55 G CA 0.027 45.035 45.100 -0.152 0.000 0.639 55 G HN 1.347 nan 8.290 nan 0.000 0.514 56 S N 0.647 116.195 115.700 -0.253 0.000 2.572 56 S HA 0.598 5.069 4.470 0.001 0.000 0.279 56 S C 0.332 174.702 174.600 -0.384 0.000 1.341 56 S CA 0.830 58.840 58.200 -0.315 0.000 1.043 56 S CB 1.583 64.592 63.200 -0.318 0.000 0.887 56 S HN 1.601 nan 8.310 nan 0.000 0.516 57 T N -0.350 113.870 114.554 -0.556 0.000 2.908 57 T HA 0.642 4.992 4.350 0.001 0.000 0.290 57 T C -1.432 172.621 174.700 -1.079 0.000 1.034 57 T CA -0.708 60.964 62.100 -0.714 0.000 1.010 57 T CB 0.742 69.134 68.868 -0.792 0.000 1.068 57 T HN 0.620 nan 8.240 nan 0.000 0.481 58 Y N 0.648 120.441 120.300 -0.846 0.000 2.346 58 Y HA 0.564 5.114 4.550 0.001 0.000 0.332 58 Y C -1.192 174.491 175.900 -0.362 0.000 0.985 58 Y CA -1.036 56.700 58.100 -0.606 0.000 1.112 58 Y CB 1.584 39.642 38.460 -0.669 0.000 1.170 58 Y HN 0.637 nan 8.280 nan 0.000 0.447 59 Y N 1.342 121.702 120.300 0.101 0.000 2.429 59 Y HA 0.293 4.843 4.550 0.001 0.000 0.342 59 Y C 0.219 176.220 175.900 0.168 0.000 1.004 59 Y CA -2.005 56.182 58.100 0.145 0.000 1.075 59 Y CB 1.164 39.680 38.460 0.093 0.000 1.214 59 Y HN 0.518 nan 8.280 nan 0.000 0.455 60 N N 3.818 122.742 118.700 0.374 0.000 2.475 60 N HA 0.082 4.823 4.740 0.001 0.000 0.267 60 N C -1.997 173.643 175.510 0.217 0.000 1.169 60 N CA -1.395 51.820 53.050 0.276 0.000 0.947 60 N CB 1.302 39.958 38.487 0.282 0.000 1.061 60 N HN 0.333 nan 8.380 nan 0.000 0.466 61 P HA -0.132 nan 4.420 nan 0.000 0.221 61 P C 1.220 178.589 177.300 0.114 0.000 1.145 61 P CA 1.113 64.293 63.100 0.133 0.000 0.795 61 P CB 0.146 31.912 31.700 0.110 0.000 0.775 62 S N -0.803 114.974 115.700 0.128 0.000 2.442 62 S HA -0.115 4.356 4.470 0.001 0.000 0.236 62 S C 1.627 176.291 174.600 0.108 0.000 1.007 62 S CA 0.991 59.259 58.200 0.114 0.000 0.965 62 S CB -1.479 61.803 63.200 0.138 0.000 0.773 62 S HN 0.159 nan 8.310 nan 0.000 0.504 63 L N 0.280 121.575 121.223 0.119 0.000 2.599 63 L HA 0.208 4.548 4.340 0.001 0.000 0.230 63 L C 0.392 177.296 176.870 0.055 0.000 1.141 63 L CA -0.115 54.781 54.840 0.093 0.000 0.877 63 L CB -0.483 41.630 42.059 0.090 0.000 1.009 63 L HN 0.101 nan 8.230 nan 0.000 0.447 64 K N -0.015 120.421 120.400 0.060 0.000 3.012 64 K HA -0.253 4.068 4.320 0.001 0.000 0.259 64 K C 0.759 177.374 176.600 0.026 0.000 0.989 64 K CA 0.932 57.244 56.287 0.043 0.000 0.728 64 K CB -2.233 30.286 32.500 0.032 0.000 1.260 64 K HN 0.374 nan 8.250 nan 0.000 0.480 65 S N -1.371 114.345 115.700 0.027 0.000 3.698 65 S HA -0.234 4.236 4.470 0.001 0.000 0.338 65 S C 0.800 175.369 174.600 -0.051 0.000 1.089 65 S CA 1.542 59.741 58.200 -0.002 0.000 0.991 65 S CB -0.571 62.645 63.200 0.026 0.000 0.909 65 S HN 0.562 nan 8.310 nan 0.000 0.485 66 R N -0.024 120.436 120.500 -0.067 0.000 2.362 66 R HA 0.418 4.759 4.340 0.001 0.000 0.227 66 R C 0.871 177.088 176.300 -0.138 0.000 0.905 66 R CA 0.347 56.402 56.100 -0.074 0.000 1.067 66 R CB 0.480 30.759 30.300 -0.035 0.000 1.078 66 R HN 0.651 nan 8.270 nan 0.000 0.516 67 I N 0.182 120.603 120.570 -0.249 0.000 2.460 67 I HA 0.274 4.445 4.170 0.001 0.000 0.298 67 I C -0.905 174.835 176.117 -0.629 0.000 0.989 67 I CA -0.445 60.623 61.300 -0.387 0.000 1.173 67 I CB 1.843 39.610 38.000 -0.389 0.000 1.338 67 I HN -0.130 nan 8.210 nan 0.000 0.456 68 S N 7.445 122.926 115.700 -0.365 0.000 2.571 68 S HA 0.633 5.103 4.470 0.001 0.000 0.284 68 S C -1.043 173.600 174.600 0.071 0.000 1.128 68 S CA -0.634 57.473 58.200 -0.156 0.000 0.970 68 S CB 1.088 64.263 63.200 -0.043 0.000 1.039 68 S HN 0.515 nan 8.310 nan 0.000 0.485 69 I N 4.481 125.260 120.570 0.349 0.000 2.418 69 I HA 0.429 4.600 4.170 0.001 0.000 0.287 69 I C 0.122 176.479 176.117 0.399 0.000 1.008 69 I CA -0.394 61.182 61.300 0.460 0.000 1.104 69 I CB 2.188 40.578 38.000 0.650 0.000 1.264 69 I HN 0.769 nan 8.210 nan 0.000 0.438 70 T N 2.958 117.760 114.554 0.413 0.000 2.888 70 T HA 0.740 5.091 4.350 0.001 0.000 0.288 70 T C -0.390 174.546 174.700 0.394 0.000 1.063 70 T CA -1.072 61.242 62.100 0.357 0.000 1.010 70 T CB 2.258 71.314 68.868 0.313 0.000 1.214 70 T HN 0.493 nan 8.240 nan 0.000 0.533 71 R N -0.166 120.511 120.500 0.295 0.000 2.837 71 R HA 0.660 5.001 4.340 0.001 0.000 0.271 71 R C -1.636 174.800 176.300 0.226 0.000 0.993 71 R CA -0.919 55.300 56.100 0.199 0.000 0.931 71 R CB 1.664 32.042 30.300 0.130 0.000 1.206 71 R HN 0.742 nan 8.270 nan 0.000 0.474 72 D N 0.565 121.057 120.400 0.153 0.000 2.402 72 D HA 0.139 4.780 4.640 0.001 0.000 0.252 72 D C 0.067 176.410 176.300 0.072 0.000 1.294 72 D CA -0.224 53.878 54.000 0.170 0.000 0.948 72 D CB 1.825 42.806 40.800 0.303 0.000 1.202 72 D HN 0.436 nan 8.370 nan 0.000 0.561 73 T N 1.013 115.605 114.554 0.063 0.000 2.708 73 T HA -0.164 4.186 4.350 0.001 0.000 0.266 73 T C 2.003 176.723 174.700 0.033 0.000 1.037 73 T CA 1.975 64.100 62.100 0.042 0.000 1.146 73 T CB -0.059 68.840 68.868 0.050 0.000 0.865 73 T HN 0.540 nan 8.240 nan 0.000 0.435 74 S N 1.531 117.256 115.700 0.043 0.000 2.420 74 S HA -0.106 4.364 4.470 0.001 0.000 0.237 74 S C 1.732 176.351 174.600 0.030 0.000 1.023 74 S CA 1.030 59.252 58.200 0.035 0.000 0.991 74 S CB -0.326 62.897 63.200 0.038 0.000 0.792 74 S HN 0.476 nan 8.310 nan 0.000 0.488 75 K N 0.813 121.236 120.400 0.039 0.000 2.358 75 K HA 0.233 4.553 4.320 0.001 0.000 0.197 75 K C 0.059 176.652 176.600 -0.012 0.000 1.025 75 K CA -0.115 56.190 56.287 0.030 0.000 1.104 75 K CB -0.075 32.470 32.500 0.075 0.000 0.855 75 K HN 0.435 nan 8.250 nan 0.000 0.531 76 N N 2.419 121.102 118.700 -0.029 0.000 2.714 76 N HA -0.210 4.531 4.740 0.001 0.000 0.253 76 N C -1.247 174.169 175.510 -0.157 0.000 1.024 76 N CA 0.621 53.621 53.050 -0.083 0.000 0.726 76 N CB -0.355 38.090 38.487 -0.070 0.000 0.908 76 N HN 0.383 nan 8.380 nan 0.000 0.542 77 Q N 0.196 119.887 119.800 -0.183 0.000 2.456 77 Q HA 0.524 4.864 4.340 0.001 0.000 0.284 77 Q C -1.194 174.528 176.000 -0.463 0.000 1.061 77 Q CA -0.846 54.757 55.803 -0.333 0.000 0.799 77 Q CB 1.721 30.270 28.738 -0.315 0.000 1.445 77 Q HN 0.361 nan 8.270 nan 0.000 0.411 78 Y N -1.661 118.197 120.300 -0.736 0.000 2.605 78 Y HA 0.786 5.336 4.550 0.001 0.000 0.343 78 Y C -1.600 173.949 175.900 -0.585 0.000 1.036 78 Y CA -1.122 56.608 58.100 -0.617 0.000 1.065 78 Y CB 1.047 39.363 38.460 -0.240 0.000 1.288 78 Y HN 0.546 nan 8.280 nan 0.000 0.481 79 Y N 1.188 121.745 120.300 0.429 0.000 2.634 79 Y HA 0.709 5.259 4.550 0.001 0.000 0.340 79 Y C -1.313 174.743 175.900 0.259 0.000 1.058 79 Y CA -1.399 56.880 58.100 0.298 0.000 1.081 79 Y CB 2.034 40.560 38.460 0.110 0.000 1.295 79 Y HN 0.730 nan 8.280 nan 0.000 0.487 80 L N 2.032 123.205 121.223 -0.084 0.000 2.409 80 L HA 0.641 4.982 4.340 0.001 0.000 0.272 80 L C -1.740 174.934 176.870 -0.326 0.000 0.980 80 L CA -0.369 54.156 54.840 -0.527 0.000 0.826 80 L CB 1.419 42.510 42.059 -1.612 0.000 1.268 80 L HN 0.570 nan 8.230 nan 0.000 0.407 81 D N 4.933 125.209 120.400 -0.207 0.000 2.505 81 D HA 0.515 5.155 4.640 0.001 0.000 0.249 81 D C -1.381 174.813 176.300 -0.178 0.000 1.082 81 D CA -0.045 53.851 54.000 -0.175 0.000 0.839 81 D CB 2.740 43.474 40.800 -0.110 0.000 1.317 81 D HN 0.417 nan 8.370 nan 0.000 0.497 82 L N 3.178 124.302 121.223 -0.165 0.000 2.406 82 L HA 0.336 4.677 4.340 0.001 0.000 0.270 82 L C -0.820 175.996 176.870 -0.089 0.000 0.982 82 L CA -0.529 54.240 54.840 -0.118 0.000 0.843 82 L CB 1.037 43.042 42.059 -0.090 0.000 1.225 82 L HN 0.136 nan 8.230 nan 0.000 0.412 83 N N 2.229 120.885 118.700 -0.074 0.000 2.483 83 N HA 0.228 4.968 4.740 0.001 0.000 0.269 83 N C 0.135 175.624 175.510 -0.034 0.000 1.209 83 N CA -0.018 52.999 53.050 -0.056 0.000 0.969 83 N CB 1.085 39.541 38.487 -0.053 0.000 1.173 83 N HN 0.605 nan 8.380 nan 0.000 0.475 84 S N -1.116 114.566 115.700 -0.030 0.000 3.447 84 S HA -0.126 4.344 4.470 0.001 0.000 0.371 84 S C 0.584 175.180 174.600 -0.006 0.000 0.951 84 S CA 0.343 58.533 58.200 -0.017 0.000 1.269 84 S CB -1.836 61.357 63.200 -0.013 0.000 0.919 84 S HN 0.514 nan 8.310 nan 0.000 0.516 85 V N -0.376 119.534 119.914 -0.007 0.000 3.096 85 V HA 0.780 4.901 4.120 0.001 0.000 0.306 85 V C 0.736 176.841 176.094 0.018 0.000 1.088 85 V CA 0.232 62.540 62.300 0.013 0.000 1.129 85 V CB 1.323 33.151 31.823 0.009 0.000 1.014 85 V HN 0.784 nan 8.190 nan 0.000 0.486 86 T N -1.220 113.355 114.554 0.036 0.000 2.831 86 T HA 0.435 4.785 4.350 0.001 0.000 0.287 86 T C 1.022 175.749 174.700 0.046 0.000 1.070 86 T CA 0.077 62.195 62.100 0.030 0.000 1.010 86 T CB 1.102 69.983 68.868 0.022 0.000 1.264 86 T HN 1.186 nan 8.240 nan 0.000 0.532 87 T N -1.370 113.205 114.554 0.036 0.000 2.946 87 T HA -0.077 4.274 4.350 0.001 0.000 0.271 87 T C 1.287 176.024 174.700 0.061 0.000 1.104 87 T CA 1.029 63.156 62.100 0.045 0.000 1.114 87 T CB -0.516 68.369 68.868 0.029 0.000 0.867 87 T HN 0.617 nan 8.240 nan 0.000 0.513 88 E N 1.372 121.599 120.200 0.046 0.000 2.478 88 E HA -0.036 4.314 4.350 0.001 0.000 0.198 88 E C 1.050 177.731 176.600 0.136 0.000 1.046 88 E CA 0.498 56.914 56.400 0.027 0.000 0.870 88 E CB -0.142 29.541 29.700 -0.028 0.000 0.818 88 E HN 0.656 nan 8.360 nan 0.000 0.527 89 D N 0.298 120.810 120.400 0.186 0.000 2.349 89 D HA 0.006 4.647 4.640 0.001 0.000 0.214 89 D C -0.045 176.452 176.300 0.329 0.000 1.063 89 D CA 0.187 54.367 54.000 0.300 0.000 0.847 89 D CB 0.382 41.315 40.800 0.221 0.000 0.933 89 D HN -0.070 nan 8.370 nan 0.000 0.513 90 T N 1.483 116.189 114.554 0.254 0.000 2.853 90 T HA 0.455 4.806 4.350 0.001 0.000 0.298 90 T C 0.209 175.054 174.700 0.242 0.000 0.978 90 T CA 0.040 62.272 62.100 0.220 0.000 1.152 90 T CB 1.047 70.003 68.868 0.147 0.000 0.914 90 T HN 0.162 nan 8.240 nan 0.000 0.539 91 A N 3.148 126.075 122.820 0.179 0.000 2.490 91 A HA 0.609 4.929 4.320 0.001 0.000 0.292 91 A C -0.518 177.033 177.584 -0.055 0.000 1.047 91 A CA -1.009 51.000 52.037 -0.047 0.000 0.632 91 A CB 0.718 19.437 19.000 -0.468 0.000 1.323 91 A HN 0.541 nan 8.150 nan 0.000 0.448 92 T N 1.576 116.014 114.554 -0.193 0.000 2.744 92 T HA 0.567 4.918 4.350 0.001 0.000 0.291 92 T C -1.211 173.246 174.700 -0.406 0.000 0.957 92 T CA 0.507 62.482 62.100 -0.209 0.000 1.002 92 T CB -0.204 68.529 68.868 -0.224 0.000 0.919 92 T HN 0.326 nan 8.240 nan 0.000 0.468 93 Y N 2.585 122.707 120.300 -0.298 0.000 2.320 93 Y HA 0.510 5.061 4.550 0.001 0.000 0.334 93 Y C -0.292 175.521 175.900 -0.145 0.000 1.055 93 Y CA -1.015 57.015 58.100 -0.115 0.000 1.143 93 Y CB 0.815 39.273 38.460 -0.003 0.000 1.193 93 Y HN 0.563 nan 8.280 nan 0.000 0.477 94 Y N 1.283 121.815 120.300 0.387 0.000 2.499 94 Y HA 0.592 5.143 4.550 0.001 0.000 0.347 94 Y C -0.131 175.871 175.900 0.169 0.000 0.987 94 Y CA -1.634 56.659 58.100 0.323 0.000 1.044 94 Y CB 1.354 40.056 38.460 0.402 0.000 1.245 94 Y HN 0.692 nan 8.280 nan 0.000 0.461 95 c N 0.640 119.257 118.600 0.030 0.000 2.435 95 c HA 1.049 5.620 4.570 0.001 0.000 0.333 95 c C -0.095 173.850 174.090 -0.242 0.000 1.202 95 c CA -0.745 55.289 56.329 -0.492 0.000 1.830 95 c CB 0.378 42.226 42.510 -1.104 0.000 2.326 95 c HN 1.110 nan 8.230 nan 0.000 0.507 96 A N 2.387 125.022 122.820 -0.307 0.000 2.612 96 A HA 0.754 5.075 4.320 0.001 0.000 0.293 96 A C -0.687 176.789 177.584 -0.180 0.000 1.075 96 A CA -0.661 51.093 52.037 -0.470 0.000 0.680 96 A CB 0.732 18.765 19.000 -1.611 0.000 1.279 96 A HN 1.189 nan 8.150 nan 0.000 0.411 97 N N -0.348 118.274 118.700 -0.130 0.000 2.467 97 N HA 0.197 4.938 4.740 0.001 0.000 0.262 97 N C 0.685 176.048 175.510 -0.245 0.000 1.234 97 N CA -0.282 52.619 53.050 -0.248 0.000 0.952 97 N CB 0.636 38.925 38.487 -0.330 0.000 1.158 97 N HN 0.797 nan 8.380 nan 0.000 0.463 98 W N 1.292 122.345 121.300 -0.412 0.000 2.325 98 W HA -0.210 4.450 4.660 0.001 0.000 0.299 98 W C 1.187 177.528 176.519 -0.297 0.000 1.215 98 W CA 1.502 58.653 57.345 -0.324 0.000 1.244 98 W CB -0.167 29.067 29.460 -0.376 0.000 1.140 98 W HN 0.626 nan 8.180 nan 0.000 0.523 99 D N -0.875 119.445 120.400 -0.132 0.000 2.264 99 D HA -0.043 4.597 4.640 0.001 0.000 0.208 99 D C 2.006 178.140 176.300 -0.277 0.000 0.966 99 D CA 1.995 55.852 54.000 -0.239 0.000 0.864 99 D CB -0.572 40.127 40.800 -0.168 0.000 0.933 99 D HN 0.375 nan 8.370 nan 0.000 0.499 100 G N 1.149 109.790 108.800 -0.266 0.000 2.157 100 G HA2 -0.237 3.724 3.960 0.001 0.000 0.248 100 G HA3 -0.237 3.724 3.960 0.001 0.000 0.248 100 G C 0.683 175.613 174.900 0.050 0.000 0.979 100 G CA 0.429 45.474 45.100 -0.092 0.000 0.650 100 G HN 0.217 nan 8.290 nan 0.000 0.529 101 D N -0.785 119.470 120.400 -0.242 0.000 2.194 101 D HA 0.101 4.742 4.640 0.001 0.000 0.204 101 D C 0.289 176.411 176.300 -0.296 0.000 0.964 101 D CA 1.032 54.803 54.000 -0.382 0.000 0.846 101 D CB 0.113 40.419 40.800 -0.824 0.000 0.962 101 D HN 0.496 nan 8.370 nan 0.000 0.490 102 Y N -0.845 119.519 120.300 0.106 0.000 2.341 102 Y HA 0.400 4.951 4.550 0.001 0.000 0.338 102 Y C -0.517 175.432 175.900 0.082 0.000 0.965 102 Y CA -1.224 56.968 58.100 0.153 0.000 1.108 102 Y CB 0.751 39.292 38.460 0.135 0.000 1.180 102 Y HN -0.223 nan 8.280 nan 0.000 0.458 103 W N 0.727 122.146 121.300 0.197 0.000 2.864 103 W HA 0.721 5.382 4.660 0.001 0.000 0.343 103 W C 0.365 176.967 176.519 0.139 0.000 1.109 103 W CA -1.217 56.209 57.345 0.133 0.000 1.192 103 W CB 1.762 31.254 29.460 0.053 0.000 1.426 103 W HN 0.727 nan 8.180 nan 0.000 0.529 104 G N 0.213 109.234 108.800 0.368 0.000 2.588 104 G HA2 0.292 4.253 3.960 0.001 0.000 0.281 104 G HA3 0.292 4.253 3.960 0.001 0.000 0.281 104 G C 0.450 175.542 174.900 0.320 0.000 1.236 104 G CA -0.458 44.794 45.100 0.253 0.000 0.969 104 G HN 0.629 nan 8.290 nan 0.000 0.504 105 Q N -1.068 118.862 119.800 0.217 0.000 2.435 105 Q HA 0.337 4.678 4.340 0.001 0.000 0.207 105 Q C 1.009 177.139 176.000 0.217 0.000 0.956 105 Q CA 0.425 56.348 55.803 0.200 0.000 0.917 105 Q CB -0.014 28.794 28.738 0.116 0.000 0.997 105 Q HN 1.394 nan 8.270 nan 0.000 0.497 106 G N 0.145 109.045 108.800 0.166 0.000 2.721 106 G HA2 -0.138 3.823 3.960 0.001 0.000 0.686 106 G HA3 -0.138 3.823 3.960 0.001 0.000 0.686 106 G C -0.845 173.981 174.900 -0.124 0.000 1.236 106 G CA -0.186 44.804 45.100 -0.182 0.000 0.786 106 G HN 0.255 nan 8.290 nan 0.000 0.616 107 T N 1.095 115.563 114.554 -0.144 0.000 2.991 107 T HA 0.543 4.894 4.350 0.001 0.000 0.303 107 T C -0.286 174.406 174.700 -0.012 0.000 1.015 107 T CA -0.391 61.685 62.100 -0.040 0.000 1.007 107 T CB 1.128 70.002 68.868 0.010 0.000 1.034 107 T HN 1.617 nan 8.240 nan 0.000 0.446 108 L N 6.531 127.750 121.223 -0.006 0.000 2.367 108 L HA 0.692 5.032 4.340 0.001 0.000 0.275 108 L C -0.959 175.941 176.870 0.050 0.000 1.129 108 L CA 0.222 55.081 54.840 0.032 0.000 0.839 108 L CB 0.737 42.807 42.059 0.018 0.000 1.133 108 L HN 0.467 nan 8.230 nan 0.000 0.453 109 V N 4.475 124.454 119.914 0.109 0.000 2.444 109 V HA 0.468 4.589 4.120 0.001 0.000 0.294 109 V C -0.051 176.093 176.094 0.084 0.000 1.022 109 V CA -0.521 61.806 62.300 0.044 0.000 0.850 109 V CB 1.769 33.540 31.823 -0.087 0.000 0.992 109 V HN 0.856 nan 8.190 nan 0.000 0.426 110 T N 4.384 118.963 114.554 0.043 0.000 2.771 110 T HA 0.519 4.870 4.350 0.001 0.000 0.281 110 T C -0.262 174.458 174.700 0.034 0.000 0.982 110 T CA -0.366 61.764 62.100 0.051 0.000 0.978 110 T CB 1.603 70.493 68.868 0.037 0.000 0.930 110 T HN 0.337 nan 8.240 nan 0.000 0.447 111 V N 4.408 124.350 119.914 0.048 0.000 2.333 111 V HA 0.658 4.778 4.120 0.001 0.000 0.274 111 V C 0.101 176.210 176.094 0.026 0.000 1.028 111 V CA -0.549 61.770 62.300 0.031 0.000 0.851 111 V CB 0.573 32.423 31.823 0.044 0.000 1.000 111 V HN 1.082 nan 8.190 nan 0.000 0.456 112 S N 3.211 118.920 115.700 0.014 0.000 2.550 112 S HA 0.716 5.187 4.470 0.001 0.000 0.270 112 S C 0.478 175.081 174.600 0.005 0.000 1.145 112 S CA -0.075 58.132 58.200 0.012 0.000 0.852 112 S CB 2.042 65.249 63.200 0.013 0.000 1.119 112 S HN 0.876 nan 8.310 nan 0.000 0.465 113 A N 1.047 123.869 122.820 0.004 0.000 2.067 113 A HA 0.548 4.869 4.320 0.001 0.000 0.219 113 A C 1.296 178.879 177.584 -0.000 0.000 1.158 113 A CA 1.140 53.177 52.037 0.001 0.000 0.661 113 A CB -1.034 17.966 19.000 0.001 0.000 0.801 113 A HN 1.460 nan 8.150 nan 0.000 0.452 114 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 0.001 0.000 0.836 114 A CB 0.000 19.002 19.000 0.003 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486