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 2dqe_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPS LVKPSQTLSL TcSVTGDSIT SDYWSWIRKF PGNRLEYMGY DATA SEQUENCE VSASGSTYYN 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 0.000 176.226 176.300 -0.124 0.000 2.045 1 D CA 0.000 53.966 54.000 -0.057 0.000 0.868 1 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 2 V N 0.855 120.603 119.914 -0.275 0.000 2.567 2 V HA 0.459 4.580 4.120 0.001 0.000 0.289 2 V C -0.154 175.782 176.094 -0.263 0.000 1.049 2 V CA -0.172 61.906 62.300 -0.371 0.000 0.969 2 V CB 1.333 32.668 31.823 -0.812 0.000 0.995 2 V HN 0.321 nan 8.190 nan 0.000 0.471 3 Q N 3.465 123.183 119.800 -0.137 0.000 2.331 3 Q HA 0.683 5.024 4.340 0.001 0.000 0.272 3 Q C -1.847 174.133 176.000 -0.032 0.000 1.062 3 Q CA -0.803 54.969 55.803 -0.051 0.000 0.806 3 Q CB 2.731 31.450 28.738 -0.031 0.000 1.312 3 Q HN 0.464 nan 8.270 nan 0.000 0.431 4 L N 1.733 122.967 121.223 0.019 0.000 2.381 4 L HA 0.528 4.869 4.340 0.001 0.000 0.268 4 L C -0.931 175.940 176.870 0.002 0.000 0.997 4 L CA -0.232 54.605 54.840 -0.005 0.000 0.818 4 L CB 2.184 44.276 42.059 0.056 0.000 1.310 4 L HN 0.588 nan 8.230 nan 0.000 0.416 5 Q N 1.495 121.267 119.800 -0.047 0.000 2.281 5 Q HA 0.467 4.808 4.340 0.001 0.000 0.263 5 Q C -1.481 174.501 176.000 -0.029 0.000 0.989 5 Q CA -0.678 55.117 55.803 -0.013 0.000 0.852 5 Q CB 1.955 30.689 28.738 -0.008 0.000 1.337 5 Q HN 0.601 nan 8.270 nan 0.000 0.418 6 E N 1.086 121.299 120.200 0.022 0.000 2.349 6 E HA 0.530 4.880 4.350 0.001 0.000 0.265 6 E C -0.903 175.726 176.600 0.048 0.000 1.064 6 E CA -0.070 56.372 56.400 0.071 0.000 0.886 6 E CB 1.545 31.338 29.700 0.156 0.000 1.036 6 E HN 0.569 nan 8.360 nan 0.000 0.413 7 S N 0.066 115.797 115.700 0.052 0.000 2.570 7 S HA 0.921 5.391 4.470 0.001 0.000 0.270 7 S C -0.145 174.459 174.600 0.008 0.000 1.149 7 S CA -0.376 57.838 58.200 0.023 0.000 0.837 7 S CB 1.953 65.164 63.200 0.018 0.000 1.124 7 S HN 0.939 nan 8.310 nan 0.000 0.465 8 G N 0.862 109.653 108.800 -0.016 0.000 2.369 8 G HA2 0.374 4.334 3.960 0.001 0.000 0.307 8 G HA3 0.374 4.334 3.960 0.001 0.000 0.307 8 G C -3.346 171.520 174.900 -0.057 0.000 1.327 8 G CA -0.485 44.588 45.100 -0.045 0.000 0.963 8 G HN 0.837 nan 8.290 nan 0.000 0.590 9 P HA 0.278 nan 4.420 nan 0.000 0.268 9 P C 0.800 178.057 177.300 -0.072 0.000 1.205 9 P CA 0.483 63.543 63.100 -0.066 0.000 0.771 9 P CB 1.459 33.117 31.700 -0.071 0.000 0.858 10 S N 1.346 117.018 115.700 -0.047 0.000 2.517 10 S HA 0.175 4.646 4.470 0.001 0.000 0.214 10 S C 0.412 174.995 174.600 -0.028 0.000 0.991 10 S CA -0.229 57.950 58.200 -0.035 0.000 0.906 10 S CB -0.136 63.053 63.200 -0.018 0.000 0.789 10 S HN 0.369 nan 8.310 nan 0.000 0.513 11 L N 2.376 123.580 121.223 -0.032 0.000 2.438 11 L HA 0.765 5.105 4.340 0.001 0.000 0.270 11 L C -0.946 175.904 176.870 -0.033 0.000 0.972 11 L CA -0.756 54.070 54.840 -0.023 0.000 0.831 11 L CB 2.120 44.171 42.059 -0.014 0.000 1.273 11 L HN 0.221 nan 8.230 nan 0.000 0.405 12 V N 1.168 121.063 119.914 -0.031 0.000 3.130 12 V HA 0.736 4.857 4.120 0.001 0.000 0.310 12 V C -0.790 175.291 176.094 -0.022 0.000 1.158 12 V CA -0.958 61.320 62.300 -0.037 0.000 1.029 12 V CB 2.083 33.871 31.823 -0.058 0.000 1.057 12 V HN 0.626 nan 8.190 nan 0.000 0.436 13 K N 1.443 121.829 120.400 -0.023 0.000 2.098 13 K HA 0.585 4.905 4.320 0.001 0.000 0.258 13 K C -2.774 173.818 176.600 -0.012 0.000 0.973 13 K CA -2.140 54.139 56.287 -0.015 0.000 0.898 13 K CB 1.516 34.006 32.500 -0.016 0.000 1.057 13 K HN 0.504 nan 8.250 nan 0.000 0.447 14 P HA -0.039 nan 4.420 nan 0.000 0.267 14 P C 0.366 177.661 177.300 -0.008 0.000 1.200 14 P CA 0.629 63.727 63.100 -0.002 0.000 0.772 14 P CB 0.658 32.360 31.700 0.002 0.000 0.855 15 S N -0.184 115.512 115.700 -0.008 0.000 2.427 15 S HA -0.203 4.267 4.470 0.001 0.000 0.253 15 S C 0.492 175.079 174.600 -0.020 0.000 1.246 15 S CA 1.524 59.717 58.200 -0.012 0.000 1.421 15 S CB -1.839 61.355 63.200 -0.011 0.000 1.769 15 S HN 0.786 nan 8.310 nan 0.000 0.620 16 Q N 0.381 120.165 119.800 -0.026 0.000 2.222 16 Q HA 0.648 4.988 4.340 0.001 0.000 0.211 16 Q C -0.339 175.632 176.000 -0.048 0.000 1.013 16 Q CA -0.225 55.556 55.803 -0.037 0.000 0.993 16 Q CB 0.567 29.281 28.738 -0.040 0.000 1.151 16 Q HN 0.269 nan 8.270 nan 0.000 0.544 17 T N 1.693 116.210 114.554 -0.061 0.000 2.744 17 T HA 0.344 4.694 4.350 0.001 0.000 0.291 17 T C -0.580 174.057 174.700 -0.104 0.000 0.957 17 T CA -0.640 61.413 62.100 -0.079 0.000 1.002 17 T CB 0.434 69.254 68.868 -0.079 0.000 0.919 17 T HN 0.488 nan 8.240 nan 0.000 0.468 18 L N 3.534 124.678 121.223 -0.133 0.000 2.290 18 L HA 0.560 4.901 4.340 0.001 0.000 0.284 18 L C -0.402 176.330 176.870 -0.230 0.000 1.078 18 L CA -0.012 54.713 54.840 -0.191 0.000 0.815 18 L CB 0.640 42.554 42.059 -0.242 0.000 1.162 18 L HN 0.541 nan 8.230 nan 0.000 0.435 19 S N 6.118 121.685 115.700 -0.222 0.000 2.561 19 S HA 0.657 5.128 4.470 0.001 0.000 0.303 19 S C -0.673 173.792 174.600 -0.225 0.000 1.110 19 S CA -0.558 57.512 58.200 -0.216 0.000 1.034 19 S CB 1.637 64.747 63.200 -0.151 0.000 1.010 19 S HN 0.518 nan 8.310 nan 0.000 0.482 20 L N 1.892 122.944 121.223 -0.284 0.000 2.323 20 L HA 0.702 5.042 4.340 0.001 0.000 0.265 20 L C -0.287 176.587 176.870 0.006 0.000 1.012 20 L CA -0.665 54.043 54.840 -0.220 0.000 0.820 20 L CB 2.495 44.292 42.059 -0.436 0.000 1.334 20 L HN 0.495 nan 8.230 nan 0.000 0.427 21 T N 0.073 114.712 114.554 0.142 0.000 2.863 21 T HA 0.314 4.664 4.350 0.001 0.000 0.285 21 T C -1.246 173.508 174.700 0.089 0.000 1.009 21 T CA -0.357 61.864 62.100 0.202 0.000 0.989 21 T CB 1.740 70.737 68.868 0.214 0.000 1.004 21 T HN 0.591 nan 8.240 nan 0.000 0.455 22 c N 3.319 121.791 118.600 -0.212 0.000 2.316 22 c HA 0.674 5.245 4.570 0.001 0.000 0.324 22 c C 0.128 173.949 174.090 -0.449 0.000 1.226 22 c CA -0.438 55.614 56.329 -0.461 0.000 1.450 22 c CB -0.806 40.981 42.510 -1.205 0.000 2.123 22 c HN 0.889 nan 8.230 nan 0.000 0.454 23 S N 4.081 119.628 115.700 -0.255 0.000 2.475 23 S HA 0.534 5.004 4.470 0.001 0.000 0.281 23 S C -0.296 174.179 174.600 -0.209 0.000 1.198 23 S CA -0.441 57.637 58.200 -0.203 0.000 1.063 23 S CB 1.274 64.409 63.200 -0.108 0.000 0.972 23 S HN 0.671 nan 8.310 nan 0.000 0.486 24 V N 3.904 123.675 119.914 -0.237 0.000 2.398 24 V HA 0.502 4.622 4.120 0.001 0.000 0.286 24 V C 0.129 176.141 176.094 -0.137 0.000 1.026 24 V CA -0.436 61.725 62.300 -0.231 0.000 0.868 24 V CB 1.714 33.287 31.823 -0.416 0.000 0.982 24 V HN 0.888 nan 8.190 nan 0.000 0.443 25 T N 3.081 117.577 114.554 -0.097 0.000 2.841 25 T HA 0.678 5.028 4.350 0.001 0.000 0.283 25 T C 0.803 175.466 174.700 -0.062 0.000 1.000 25 T CA 0.445 62.505 62.100 -0.066 0.000 0.977 25 T CB 1.557 70.395 68.868 -0.051 0.000 0.979 25 T HN 1.197 nan 8.240 nan 0.000 0.446 26 G N 2.300 111.074 108.800 -0.044 0.000 2.284 26 G HA2 -0.078 3.882 3.960 0.001 0.000 0.201 26 G HA3 -0.078 3.882 3.960 0.001 0.000 0.201 26 G C -0.306 174.582 174.900 -0.019 0.000 0.998 26 G CA 0.179 45.254 45.100 -0.042 0.000 0.651 26 G HN 0.819 nan 8.290 nan 0.000 0.489 27 D N -0.876 119.525 120.400 0.001 0.000 2.694 27 D HA 0.517 5.157 4.640 0.001 0.000 0.260 27 D C -0.325 176.013 176.300 0.063 0.000 1.250 27 D CA 0.531 54.556 54.000 0.041 0.000 0.763 27 D CB 0.951 41.791 40.800 0.067 0.000 1.311 27 D HN 0.347 nan 8.370 nan 0.000 0.420 28 S N 0.318 116.067 115.700 0.082 0.000 2.565 28 S HA 0.244 4.715 4.470 0.001 0.000 0.276 28 S C 1.954 176.660 174.600 0.177 0.000 1.326 28 S CA -0.369 57.884 58.200 0.088 0.000 1.045 28 S CB 0.155 63.401 63.200 0.076 0.000 0.918 28 S HN 0.410 nan 8.310 nan 0.000 0.505 29 I N 2.645 123.285 120.570 0.116 0.000 2.756 29 I HA -0.030 4.141 4.170 0.001 0.000 0.262 29 I C 1.956 178.323 176.117 0.417 0.000 1.225 29 I CA 1.488 62.920 61.300 0.220 0.000 1.472 29 I CB -1.255 36.658 38.000 -0.145 0.000 1.094 29 I HN 0.734 nan 8.210 nan 0.000 0.454 30 T N -2.399 112.288 114.554 0.221 0.000 3.163 30 T HA 0.084 4.435 4.350 0.001 0.000 0.260 30 T C 1.310 176.110 174.700 0.167 0.000 1.156 30 T CA 0.777 62.982 62.100 0.175 0.000 1.072 30 T CB -0.399 68.531 68.868 0.103 0.000 0.937 30 T HN 0.361 nan 8.240 nan 0.000 0.528 31 S N 1.091 116.913 115.700 0.203 0.000 2.574 31 S HA 0.342 4.812 4.470 0.001 0.000 0.242 31 S C -0.421 174.215 174.600 0.061 0.000 0.982 31 S CA -0.658 57.617 58.200 0.125 0.000 0.977 31 S CB 0.035 63.300 63.200 0.109 0.000 0.814 31 S HN 0.577 nan 8.310 nan 0.000 0.464 32 D N -0.626 119.793 120.400 0.031 0.000 2.725 32 D HA 0.248 4.888 4.640 0.001 0.000 0.292 32 D C -1.896 174.188 176.300 -0.360 0.000 1.288 32 D CA -0.422 53.391 54.000 -0.311 0.000 0.784 32 D CB 0.886 41.264 40.800 -0.703 0.000 1.308 32 D HN -0.089 nan 8.370 nan 0.000 0.429 33 Y N -0.056 119.775 120.300 -0.782 0.000 2.361 33 Y HA 0.523 5.073 4.550 0.001 0.000 0.332 33 Y C -0.190 175.193 175.900 -0.862 0.000 1.101 33 Y CA -0.923 56.830 58.100 -0.578 0.000 1.137 33 Y CB 0.953 39.122 38.460 -0.484 0.000 1.207 33 Y HN 0.167 nan 8.280 nan 0.000 0.463 34 W N 1.387 122.674 121.300 -0.021 0.000 2.702 34 W HA 0.649 5.309 4.660 0.001 0.000 0.331 34 W C -0.425 176.003 176.519 -0.152 0.000 1.049 34 W CA -0.652 56.466 57.345 -0.378 0.000 1.230 34 W CB 2.003 30.666 29.460 -1.328 0.000 1.408 34 W HN 0.484 nan 8.180 nan 0.000 0.492 35 S N 0.630 116.404 115.700 0.122 0.000 2.704 35 S HA 0.768 5.239 4.470 0.001 0.000 0.296 35 S C -1.705 172.873 174.600 -0.037 0.000 1.138 35 S CA -0.963 57.358 58.200 0.201 0.000 0.875 35 S CB 1.684 65.017 63.200 0.221 0.000 1.151 35 S HN 0.479 nan 8.310 nan 0.000 0.500 36 W N 0.095 121.501 121.300 0.177 0.000 2.839 36 W HA 0.746 5.406 4.660 0.001 0.000 0.334 36 W C -1.271 175.205 176.519 -0.072 0.000 1.064 36 W CA -0.471 56.949 57.345 0.125 0.000 1.236 36 W CB 1.686 31.288 29.460 0.235 0.000 1.405 36 W HN 0.566 nan 8.180 nan 0.000 0.478 37 I N 3.299 123.994 120.570 0.208 0.000 2.730 37 I HA 0.554 4.725 4.170 0.001 0.000 0.298 37 I C -0.397 175.841 176.117 0.201 0.000 1.089 37 I CA -1.185 60.160 61.300 0.076 0.000 1.041 37 I CB 2.116 40.122 38.000 0.009 0.000 1.235 37 I HN 0.408 nan 8.210 nan 0.000 0.423 38 R N 3.094 123.577 120.500 -0.028 0.000 2.795 38 R HA 0.746 5.087 4.340 0.001 0.000 0.275 38 R C -1.281 174.829 176.300 -0.316 0.000 0.981 38 R CA -1.085 54.838 56.100 -0.295 0.000 0.917 38 R CB 2.129 31.867 30.300 -0.936 0.000 1.202 38 R HN 0.474 nan 8.270 nan 0.000 0.469 39 K N 2.743 122.994 120.400 -0.247 0.000 2.358 39 K HA 0.314 4.634 4.320 0.001 0.000 0.260 39 K C -1.308 175.139 176.600 -0.255 0.000 0.956 39 K CA -0.639 55.556 56.287 -0.153 0.000 0.834 39 K CB 0.865 33.437 32.500 0.120 0.000 1.102 39 K HN 0.395 nan 8.250 nan 0.000 0.431 40 F N 4.267 124.223 119.950 0.011 0.000 2.378 40 F HA 0.259 4.787 4.527 0.002 0.000 0.319 40 F C -1.185 174.627 175.800 0.021 0.000 1.155 40 F CA -2.027 55.976 58.000 0.006 0.000 1.157 40 F CB 0.418 39.424 39.000 0.011 0.000 1.252 40 F HN 0.572 nan 8.300 nan 0.000 0.550 41 P HA -0.151 nan 4.420 nan 0.000 0.217 41 P C 1.252 178.619 177.300 0.112 0.000 1.148 41 P CA 1.668 64.849 63.100 0.135 0.000 0.834 41 P CB 0.029 31.797 31.700 0.114 0.000 0.783 42 G N -1.130 107.748 108.800 0.131 0.000 3.210 42 G HA2 -0.074 3.886 3.960 0.001 0.000 0.220 42 G HA3 -0.074 3.886 3.960 0.001 0.000 0.220 42 G C 0.199 175.153 174.900 0.091 0.000 1.200 42 G CA -0.174 44.980 45.100 0.090 0.000 0.834 42 G HN 0.168 nan 8.290 nan 0.000 0.524 43 N N -0.707 118.054 118.700 0.100 0.000 2.747 43 N HA -0.168 4.573 4.740 0.001 0.000 0.249 43 N C 0.280 175.844 175.510 0.089 0.000 1.107 43 N CA 0.974 54.070 53.050 0.076 0.000 0.707 43 N CB -0.775 37.739 38.487 0.046 0.000 1.054 43 N HN 0.618 nan 8.380 nan 0.000 0.555 44 R N 0.947 121.538 120.500 0.153 0.000 2.338 44 R HA 0.519 4.859 4.340 0.001 0.000 0.317 44 R C -0.281 176.135 176.300 0.192 0.000 0.968 44 R CA -0.463 55.750 56.100 0.187 0.000 0.849 44 R CB 0.743 31.193 30.300 0.250 0.000 1.128 44 R HN 0.096 nan 8.270 nan 0.000 0.448 45 L N 3.335 124.632 121.223 0.124 0.000 2.325 45 L HA 0.440 4.780 4.340 0.001 0.000 0.279 45 L C -0.077 176.874 176.870 0.135 0.000 1.054 45 L CA -0.375 54.512 54.840 0.078 0.000 0.804 45 L CB 1.633 43.722 42.059 0.049 0.000 1.200 45 L HN 0.682 nan 8.230 nan 0.000 0.436 46 E N 1.998 122.253 120.200 0.090 0.000 2.246 46 E HA 0.202 4.552 4.350 0.001 0.000 0.266 46 E C -1.744 174.964 176.600 0.179 0.000 0.880 46 E CA -0.754 55.753 56.400 0.178 0.000 0.762 46 E CB 1.634 31.477 29.700 0.238 0.000 1.180 46 E HN 0.418 nan 8.360 nan 0.000 0.416 47 Y N 5.507 125.900 120.300 0.156 0.000 2.486 47 Y HA 0.125 4.676 4.550 0.001 0.000 0.348 47 Y C 1.002 177.040 175.900 0.230 0.000 1.000 47 Y CA 0.298 58.510 58.100 0.187 0.000 1.253 47 Y CB 0.650 39.208 38.460 0.162 0.000 1.140 47 Y HN 0.719 nan 8.280 nan 0.000 0.526 48 M N 3.317 123.108 119.600 0.317 0.000 2.193 48 M HA 0.181 4.661 4.480 0.001 0.000 0.265 48 M C 1.009 177.615 176.300 0.510 0.000 1.071 48 M CA 1.345 56.867 55.300 0.370 0.000 1.140 48 M CB -0.001 32.790 32.600 0.319 0.000 1.369 48 M HN 0.798 nan 8.290 nan 0.000 0.423 49 G N -0.822 108.361 108.800 0.639 0.000 2.320 49 G HA2 0.374 4.334 3.960 0.001 0.000 0.297 49 G HA3 0.374 4.334 3.960 0.001 0.000 0.297 49 G C -2.240 173.117 174.900 0.762 0.000 1.344 49 G CA -0.821 44.693 45.100 0.691 0.000 0.851 49 G HN 0.352 nan 8.290 nan 0.000 0.567 50 Y N -2.519 118.087 120.300 0.511 0.000 2.609 50 Y HA 0.809 5.360 4.550 0.001 0.000 0.336 50 Y C -1.398 174.655 175.900 0.254 0.000 1.129 50 Y CA -1.590 56.759 58.100 0.415 0.000 1.040 50 Y CB 1.699 40.452 38.460 0.488 0.000 1.310 50 Y HN 1.088 nan 8.280 nan 0.000 0.460 51 V N 3.180 123.289 119.914 0.325 0.000 2.495 51 V HA 0.746 4.867 4.120 0.001 0.000 0.298 51 V C -0.363 175.778 176.094 0.079 0.000 1.031 51 V CA 0.095 62.461 62.300 0.110 0.000 0.871 51 V CB 1.408 33.316 31.823 0.143 0.000 0.988 51 V HN 1.205 nan 8.190 nan 0.000 0.432 52 S N 5.583 121.190 115.700 -0.154 0.000 2.719 52 S HA 0.709 5.179 4.470 0.001 0.000 0.285 52 S C 1.450 175.826 174.600 -0.374 0.000 1.137 52 S CA -0.047 57.777 58.200 -0.626 0.000 1.012 52 S CB 1.489 64.048 63.200 -1.067 0.000 1.134 52 S HN 1.529 nan 8.310 nan 0.000 0.544 53 A N 1.172 123.740 122.820 -0.418 0.000 1.948 53 A HA -0.081 4.240 4.320 0.001 0.000 0.220 53 A C 2.298 179.837 177.584 -0.074 0.000 1.177 53 A CA 2.192 54.176 52.037 -0.089 0.000 0.636 53 A CB -1.613 17.412 19.000 0.041 0.000 0.815 53 A HN 1.337 nan 8.150 nan 0.000 0.449 54 S N -2.181 113.443 115.700 -0.125 0.000 2.561 54 S HA 0.349 4.819 4.470 0.001 0.000 0.225 54 S C 1.466 176.022 174.600 -0.073 0.000 0.977 54 S CA 1.149 59.300 58.200 -0.080 0.000 0.926 54 S CB -0.232 62.917 63.200 -0.086 0.000 0.769 54 S HN 1.962 nan 8.310 nan 0.000 0.533 55 G N 1.160 109.909 108.800 -0.086 0.000 2.194 55 G HA2 -0.268 3.692 3.960 0.001 0.000 0.236 55 G HA3 -0.268 3.692 3.960 0.001 0.000 0.236 55 G C 0.192 175.025 174.900 -0.111 0.000 0.987 55 G CA 0.069 45.133 45.100 -0.059 0.000 0.635 55 G HN 1.381 nan 8.290 nan 0.000 0.520 56 S N 0.633 116.229 115.700 -0.172 0.000 2.562 56 S HA 0.587 5.058 4.470 0.001 0.000 0.281 56 S C 0.343 174.719 174.600 -0.373 0.000 1.333 56 S CA 0.809 58.844 58.200 -0.275 0.000 1.052 56 S CB 1.560 64.589 63.200 -0.285 0.000 0.884 56 S HN 1.596 nan 8.310 nan 0.000 0.506 57 T N -0.218 114.004 114.554 -0.554 0.000 2.912 57 T HA 0.638 4.989 4.350 0.001 0.000 0.288 57 T C -1.400 172.635 174.700 -1.109 0.000 1.030 57 T CA -0.699 60.973 62.100 -0.714 0.000 1.020 57 T CB 0.697 69.114 68.868 -0.752 0.000 1.056 57 T HN 0.619 nan 8.240 nan 0.000 0.480 58 Y N 0.750 120.542 120.300 -0.846 0.000 2.346 58 Y HA 0.557 5.108 4.550 0.001 0.000 0.332 58 Y C -1.195 174.488 175.900 -0.361 0.000 0.985 58 Y CA -1.075 56.651 58.100 -0.623 0.000 1.112 58 Y CB 1.584 39.615 38.460 -0.714 0.000 1.170 58 Y HN 0.637 nan 8.280 nan 0.000 0.447 59 Y N 1.385 121.747 120.300 0.104 0.000 2.429 59 Y HA 0.289 4.839 4.550 0.001 0.000 0.342 59 Y C 0.213 176.213 175.900 0.167 0.000 1.004 59 Y CA -2.046 56.141 58.100 0.145 0.000 1.075 59 Y CB 1.171 39.687 38.460 0.095 0.000 1.214 59 Y HN 0.523 nan 8.280 nan 0.000 0.455 60 N N 3.989 122.913 118.700 0.374 0.000 2.468 60 N HA 0.069 4.809 4.740 0.001 0.000 0.265 60 N C -1.982 173.659 175.510 0.217 0.000 1.199 60 N CA -1.336 51.880 53.050 0.275 0.000 0.928 60 N CB 1.283 39.939 38.487 0.281 0.000 1.059 60 N HN 0.335 nan 8.380 nan 0.000 0.467 61 P HA -0.134 nan 4.420 nan 0.000 0.221 61 P C 1.223 178.593 177.300 0.116 0.000 1.145 61 P CA 1.144 64.324 63.100 0.134 0.000 0.795 61 P CB 0.135 31.901 31.700 0.110 0.000 0.775 62 S N -0.845 114.932 115.700 0.129 0.000 2.442 62 S HA -0.114 4.357 4.470 0.001 0.000 0.236 62 S C 1.658 176.324 174.600 0.111 0.000 1.007 62 S CA 0.978 59.247 58.200 0.115 0.000 0.965 62 S CB -1.480 61.803 63.200 0.139 0.000 0.773 62 S HN 0.155 nan 8.310 nan 0.000 0.504 63 L N 0.351 121.647 121.223 0.121 0.000 2.599 63 L HA 0.181 4.522 4.340 0.001 0.000 0.230 63 L C 0.388 177.292 176.870 0.057 0.000 1.141 63 L CA -0.052 54.845 54.840 0.094 0.000 0.877 63 L CB -0.512 41.599 42.059 0.088 0.000 1.009 63 L HN 0.129 nan 8.230 nan 0.000 0.447 64 K N 0.003 120.441 120.400 0.063 0.000 3.071 64 K HA -0.228 4.092 4.320 0.001 0.000 0.262 64 K C 0.669 177.287 176.600 0.029 0.000 0.977 64 K CA 0.809 57.123 56.287 0.046 0.000 0.721 64 K CB -2.229 30.292 32.500 0.036 0.000 1.293 64 K HN 0.388 nan 8.250 nan 0.000 0.475 65 S N -1.757 113.960 115.700 0.029 0.000 3.587 65 S HA -0.232 4.238 4.470 0.001 0.000 0.337 65 S C 0.975 175.545 174.600 -0.051 0.000 1.119 65 S CA 1.493 59.692 58.200 -0.002 0.000 0.976 65 S CB -0.644 62.572 63.200 0.027 0.000 0.922 65 S HN 0.557 nan 8.310 nan 0.000 0.503 66 R N -0.202 120.260 120.500 -0.064 0.000 2.312 66 R HA 0.385 4.725 4.340 0.001 0.000 0.205 66 R C 0.900 177.120 176.300 -0.134 0.000 0.904 66 R CA 0.216 56.273 56.100 -0.071 0.000 1.052 66 R CB 0.454 30.734 30.300 -0.033 0.000 1.014 66 R HN 0.612 nan 8.270 nan 0.000 0.503 67 I N 0.137 120.564 120.570 -0.238 0.000 2.498 67 I HA 0.242 4.412 4.170 0.001 0.000 0.301 67 I C -0.834 174.927 176.117 -0.595 0.000 0.984 67 I CA -0.363 60.716 61.300 -0.368 0.000 1.204 67 I CB 1.776 39.553 38.000 -0.371 0.000 1.362 67 I HN -0.135 nan 8.210 nan 0.000 0.471 68 S N 7.240 122.726 115.700 -0.358 0.000 2.575 68 S HA 0.616 5.086 4.470 0.001 0.000 0.278 68 S C -1.063 173.580 174.600 0.071 0.000 1.139 68 S CA -0.637 57.467 58.200 -0.161 0.000 0.954 68 S CB 1.071 64.245 63.200 -0.043 0.000 1.054 68 S HN 0.505 nan 8.310 nan 0.000 0.483 69 I N 4.432 125.207 120.570 0.342 0.000 2.418 69 I HA 0.440 4.611 4.170 0.001 0.000 0.287 69 I C 0.114 176.468 176.117 0.395 0.000 1.008 69 I CA -0.397 61.176 61.300 0.455 0.000 1.104 69 I CB 2.186 40.566 38.000 0.634 0.000 1.264 69 I HN 0.760 nan 8.210 nan 0.000 0.438 70 T N 2.931 117.733 114.554 0.413 0.000 2.907 70 T HA 0.739 5.089 4.350 0.001 0.000 0.290 70 T C -0.415 174.532 174.700 0.411 0.000 1.066 70 T CA -1.088 61.228 62.100 0.360 0.000 1.012 70 T CB 2.221 71.273 68.868 0.307 0.000 1.184 70 T HN 0.499 nan 8.240 nan 0.000 0.522 71 R N 0.032 120.716 120.500 0.306 0.000 2.795 71 R HA 0.647 4.987 4.340 0.001 0.000 0.275 71 R C -1.606 174.838 176.300 0.239 0.000 0.981 71 R CA -0.927 55.302 56.100 0.216 0.000 0.917 71 R CB 1.665 32.045 30.300 0.133 0.000 1.202 71 R HN 0.733 nan 8.270 nan 0.000 0.469 72 D N 0.769 121.278 120.400 0.181 0.000 2.421 72 D HA 0.139 4.780 4.640 0.001 0.000 0.254 72 D C 0.116 176.464 176.300 0.080 0.000 1.238 72 D CA -0.260 53.849 54.000 0.182 0.000 0.919 72 D CB 1.784 42.766 40.800 0.303 0.000 1.152 72 D HN 0.431 nan 8.370 nan 0.000 0.552 73 T N 1.054 115.647 114.554 0.065 0.000 2.720 73 T HA -0.172 4.178 4.350 0.001 0.000 0.268 73 T C 1.996 176.715 174.700 0.031 0.000 1.037 73 T CA 2.024 64.149 62.100 0.040 0.000 1.144 73 T CB -0.006 68.889 68.868 0.046 0.000 0.864 73 T HN 0.548 nan 8.240 nan 0.000 0.444 74 S N 1.755 117.480 115.700 0.041 0.000 2.383 74 S HA -0.115 4.355 4.470 0.001 0.000 0.229 74 S C 1.763 176.380 174.600 0.028 0.000 1.030 74 S CA 1.006 59.226 58.200 0.033 0.000 1.002 74 S CB -0.350 62.872 63.200 0.037 0.000 0.829 74 S HN 0.517 nan 8.310 nan 0.000 0.467 75 K N 1.119 121.542 120.400 0.039 0.000 2.374 75 K HA 0.220 4.541 4.320 0.001 0.000 0.196 75 K C 0.221 176.813 176.600 -0.013 0.000 1.023 75 K CA 0.002 56.307 56.287 0.030 0.000 1.103 75 K CB -0.198 32.348 32.500 0.077 0.000 0.848 75 K HN 0.438 nan 8.250 nan 0.000 0.528 76 N N 2.340 121.024 118.700 -0.027 0.000 2.705 76 N HA -0.213 4.528 4.740 0.001 0.000 0.255 76 N C -1.280 174.137 175.510 -0.155 0.000 1.008 76 N CA 0.648 53.650 53.050 -0.079 0.000 0.742 76 N CB -0.413 38.034 38.487 -0.066 0.000 0.906 76 N HN 0.402 nan 8.380 nan 0.000 0.541 77 Q N 0.231 119.922 119.800 -0.182 0.000 2.456 77 Q HA 0.528 4.869 4.340 0.001 0.000 0.283 77 Q C -1.154 174.565 176.000 -0.469 0.000 1.084 77 Q CA -0.854 54.742 55.803 -0.345 0.000 0.801 77 Q CB 1.705 30.240 28.738 -0.339 0.000 1.434 77 Q HN 0.368 nan 8.270 nan 0.000 0.419 78 Y N -1.699 118.152 120.300 -0.749 0.000 2.605 78 Y HA 0.788 5.339 4.550 0.001 0.000 0.343 78 Y C -1.577 173.959 175.900 -0.607 0.000 1.036 78 Y CA -1.109 56.620 58.100 -0.619 0.000 1.065 78 Y CB 1.069 39.376 38.460 -0.255 0.000 1.288 78 Y HN 0.551 nan 8.280 nan 0.000 0.481 79 Y N 1.132 121.698 120.300 0.442 0.000 2.634 79 Y HA 0.710 5.261 4.550 0.001 0.000 0.340 79 Y C -1.331 174.740 175.900 0.285 0.000 1.058 79 Y CA -1.391 56.898 58.100 0.316 0.000 1.081 79 Y CB 2.036 40.565 38.460 0.116 0.000 1.295 79 Y HN 0.723 nan 8.280 nan 0.000 0.487 80 L N 2.012 123.193 121.223 -0.069 0.000 2.406 80 L HA 0.636 4.977 4.340 0.001 0.000 0.272 80 L C -1.775 174.902 176.870 -0.322 0.000 0.980 80 L CA -0.398 54.134 54.840 -0.513 0.000 0.831 80 L CB 1.442 42.541 42.059 -1.599 0.000 1.253 80 L HN 0.571 nan 8.230 nan 0.000 0.406 81 D N 5.006 125.285 120.400 -0.202 0.000 2.505 81 D HA 0.510 5.150 4.640 0.001 0.000 0.249 81 D C -1.366 174.828 176.300 -0.176 0.000 1.082 81 D CA -0.040 53.856 54.000 -0.172 0.000 0.839 81 D CB 2.732 43.467 40.800 -0.109 0.000 1.317 81 D HN 0.419 nan 8.370 nan 0.000 0.497 82 L N 3.214 124.337 121.223 -0.166 0.000 2.406 82 L HA 0.339 4.679 4.340 0.001 0.000 0.270 82 L C -0.748 176.068 176.870 -0.090 0.000 0.982 82 L CA -0.530 54.239 54.840 -0.119 0.000 0.843 82 L CB 1.017 43.020 42.059 -0.094 0.000 1.225 82 L HN 0.134 nan 8.230 nan 0.000 0.412 83 N N 2.169 120.825 118.700 -0.073 0.000 2.424 83 N HA 0.210 4.951 4.740 0.001 0.000 0.257 83 N C 0.109 175.599 175.510 -0.033 0.000 1.250 83 N CA -0.001 53.016 53.050 -0.055 0.000 0.946 83 N CB 0.952 39.409 38.487 -0.051 0.000 1.175 83 N HN 0.611 nan 8.380 nan 0.000 0.477 84 S N -1.079 114.604 115.700 -0.029 0.000 3.336 84 S HA -0.125 4.346 4.470 0.001 0.000 0.362 84 S C 0.577 175.174 174.600 -0.005 0.000 0.941 84 S CA 0.297 58.487 58.200 -0.016 0.000 1.297 84 S CB -1.821 61.373 63.200 -0.011 0.000 0.915 84 S HN 0.507 nan 8.310 nan 0.000 0.527 85 V N -0.275 119.634 119.914 -0.007 0.000 3.096 85 V HA 0.801 4.922 4.120 0.001 0.000 0.306 85 V C 0.711 176.817 176.094 0.019 0.000 1.088 85 V CA 0.192 62.500 62.300 0.013 0.000 1.129 85 V CB 1.389 33.215 31.823 0.006 0.000 1.014 85 V HN 0.785 nan 8.190 nan 0.000 0.486 86 T N -1.158 113.419 114.554 0.038 0.000 2.864 86 T HA 0.432 4.783 4.350 0.001 0.000 0.289 86 T C 1.016 175.746 174.700 0.049 0.000 1.082 86 T CA 0.083 62.202 62.100 0.033 0.000 1.009 86 T CB 1.116 69.999 68.868 0.026 0.000 1.234 86 T HN 1.199 nan 8.240 nan 0.000 0.526 87 T N -1.308 113.269 114.554 0.039 0.000 2.946 87 T HA -0.077 4.274 4.350 0.001 0.000 0.271 87 T C 1.248 175.989 174.700 0.068 0.000 1.104 87 T CA 1.014 63.144 62.100 0.049 0.000 1.114 87 T CB -0.521 68.367 68.868 0.032 0.000 0.867 87 T HN 0.644 nan 8.240 nan 0.000 0.513 88 E N 1.441 121.674 120.200 0.055 0.000 2.418 88 E HA -0.045 4.305 4.350 0.001 0.000 0.197 88 E C 1.074 177.771 176.600 0.162 0.000 1.026 88 E CA 0.595 57.019 56.400 0.041 0.000 0.862 88 E CB -0.137 29.556 29.700 -0.012 0.000 0.799 88 E HN 0.666 nan 8.360 nan 0.000 0.518 89 D N 0.603 121.123 120.400 0.200 0.000 2.339 89 D HA 0.007 4.647 4.640 0.001 0.000 0.217 89 D C -0.026 176.471 176.300 0.328 0.000 1.050 89 D CA 0.206 54.391 54.000 0.308 0.000 0.856 89 D CB 0.331 41.264 40.800 0.223 0.000 0.922 89 D HN -0.071 nan 8.370 nan 0.000 0.518 90 T N 1.488 116.195 114.554 0.255 0.000 2.853 90 T HA 0.447 4.797 4.350 0.001 0.000 0.298 90 T C 0.215 175.057 174.700 0.236 0.000 0.978 90 T CA 0.046 62.277 62.100 0.219 0.000 1.152 90 T CB 0.995 69.953 68.868 0.148 0.000 0.914 90 T HN 0.155 nan 8.240 nan 0.000 0.539 91 A N 3.228 126.158 122.820 0.183 0.000 2.483 91 A HA 0.638 4.958 4.320 0.001 0.000 0.294 91 A C -0.544 177.016 177.584 -0.040 0.000 1.077 91 A CA -0.988 51.022 52.037 -0.046 0.000 0.633 91 A CB 0.812 19.521 19.000 -0.486 0.000 1.318 91 A HN 0.533 nan 8.150 nan 0.000 0.455 92 T N 1.520 115.964 114.554 -0.183 0.000 2.744 92 T HA 0.575 4.925 4.350 0.001 0.000 0.291 92 T C -1.275 173.194 174.700 -0.386 0.000 0.957 92 T CA 0.455 62.439 62.100 -0.194 0.000 1.002 92 T CB -0.180 68.569 68.868 -0.198 0.000 0.919 92 T HN 0.324 nan 8.240 nan 0.000 0.468 93 Y N 2.588 122.717 120.300 -0.286 0.000 2.320 93 Y HA 0.525 5.076 4.550 0.001 0.000 0.334 93 Y C -0.302 175.520 175.900 -0.130 0.000 1.055 93 Y CA -1.025 57.017 58.100 -0.098 0.000 1.143 93 Y CB 0.831 39.290 38.460 -0.002 0.000 1.193 93 Y HN 0.558 nan 8.280 nan 0.000 0.477 94 Y N 1.156 121.692 120.300 0.395 0.000 2.499 94 Y HA 0.597 5.148 4.550 0.001 0.000 0.347 94 Y C -0.151 175.853 175.900 0.172 0.000 0.987 94 Y CA -1.701 56.597 58.100 0.331 0.000 1.044 94 Y CB 1.336 40.046 38.460 0.418 0.000 1.245 94 Y HN 0.699 nan 8.280 nan 0.000 0.461 95 c N 0.588 119.202 118.600 0.023 0.000 2.435 95 c HA 1.053 5.623 4.570 0.001 0.000 0.333 95 c C -0.106 173.826 174.090 -0.264 0.000 1.202 95 c CA -0.762 55.269 56.329 -0.495 0.000 1.830 95 c CB 0.438 42.293 42.510 -1.092 0.000 2.326 95 c HN 1.125 nan 8.230 nan 0.000 0.507 96 A N 2.304 124.924 122.820 -0.332 0.000 2.608 96 A HA 0.741 5.062 4.320 0.001 0.000 0.292 96 A C -0.687 176.783 177.584 -0.190 0.000 1.066 96 A CA -0.642 51.096 52.037 -0.499 0.000 0.676 96 A CB 0.693 18.674 19.000 -1.698 0.000 1.277 96 A HN 1.198 nan 8.150 nan 0.000 0.413 97 N N -0.286 118.341 118.700 -0.120 0.000 2.424 97 N HA 0.200 4.940 4.740 0.001 0.000 0.257 97 N C 0.682 176.041 175.510 -0.252 0.000 1.250 97 N CA -0.277 52.621 53.050 -0.254 0.000 0.946 97 N CB 0.609 38.876 38.487 -0.366 0.000 1.175 97 N HN 0.793 nan 8.380 nan 0.000 0.477 98 W N 1.082 122.125 121.300 -0.429 0.000 2.325 98 W HA -0.200 4.461 4.660 0.001 0.000 0.299 98 W C 1.125 177.458 176.519 -0.310 0.000 1.215 98 W CA 1.474 58.615 57.345 -0.341 0.000 1.244 98 W CB -0.168 29.051 29.460 -0.402 0.000 1.140 98 W HN 0.622 nan 8.180 nan 0.000 0.523 99 D N -0.787 119.527 120.400 -0.143 0.000 2.264 99 D HA -0.038 4.603 4.640 0.001 0.000 0.208 99 D C 2.059 178.192 176.300 -0.278 0.000 0.966 99 D CA 1.990 55.844 54.000 -0.243 0.000 0.864 99 D CB -0.709 39.975 40.800 -0.193 0.000 0.933 99 D HN 0.346 nan 8.370 nan 0.000 0.499 100 G N 1.033 109.674 108.800 -0.265 0.000 2.141 100 G HA2 -0.251 3.709 3.960 0.001 0.000 0.242 100 G HA3 -0.251 3.709 3.960 0.001 0.000 0.242 100 G C 0.672 175.601 174.900 0.048 0.000 0.982 100 G CA 0.449 45.495 45.100 -0.091 0.000 0.662 100 G HN 0.230 nan 8.290 nan 0.000 0.527 101 D N -0.886 119.370 120.400 -0.240 0.000 2.249 101 D HA 0.104 4.744 4.640 0.001 0.000 0.205 101 D C 0.200 176.335 176.300 -0.276 0.000 0.962 101 D CA 1.005 54.780 54.000 -0.375 0.000 0.860 101 D CB 0.143 40.452 40.800 -0.820 0.000 0.955 101 D HN 0.490 nan 8.370 nan 0.000 0.505 102 Y N -0.773 119.591 120.300 0.107 0.000 2.331 102 Y HA 0.379 4.930 4.550 0.001 0.000 0.334 102 Y C -0.542 175.408 175.900 0.083 0.000 0.960 102 Y CA -1.276 56.913 58.100 0.149 0.000 1.130 102 Y CB 0.638 39.178 38.460 0.133 0.000 1.164 102 Y HN -0.226 nan 8.280 nan 0.000 0.458 103 W N 0.873 122.294 121.300 0.202 0.000 2.781 103 W HA 0.730 5.390 4.660 0.001 0.000 0.345 103 W C 0.471 177.073 176.519 0.139 0.000 1.085 103 W CA -1.072 56.354 57.345 0.136 0.000 1.198 103 W CB 1.765 31.261 29.460 0.060 0.000 1.423 103 W HN 0.715 nan 8.180 nan 0.000 0.532 104 G N 0.219 109.238 108.800 0.365 0.000 2.563 104 G HA2 0.265 4.225 3.960 0.001 0.000 0.283 104 G HA3 0.265 4.225 3.960 0.001 0.000 0.283 104 G C 0.444 175.536 174.900 0.319 0.000 1.309 104 G CA -0.411 44.837 45.100 0.248 0.000 1.022 104 G HN 0.623 nan 8.290 nan 0.000 0.501 105 Q N -1.221 118.708 119.800 0.217 0.000 2.432 105 Q HA 0.354 4.695 4.340 0.001 0.000 0.205 105 Q C 0.957 177.084 176.000 0.211 0.000 0.945 105 Q CA 0.453 56.376 55.803 0.200 0.000 0.924 105 Q CB 0.072 28.878 28.738 0.114 0.000 1.016 105 Q HN 1.430 nan 8.270 nan 0.000 0.503 106 G N 0.198 109.088 108.800 0.151 0.000 2.721 106 G HA2 -0.135 3.826 3.960 0.001 0.000 0.686 106 G HA3 -0.135 3.826 3.960 0.001 0.000 0.686 106 G C -0.853 173.956 174.900 -0.152 0.000 1.236 106 G CA -0.170 44.782 45.100 -0.247 0.000 0.786 106 G HN 0.261 nan 8.290 nan 0.000 0.616 107 T N 0.897 115.346 114.554 -0.176 0.000 3.071 107 T HA 0.532 4.883 4.350 0.001 0.000 0.311 107 T C -0.391 174.296 174.700 -0.021 0.000 1.042 107 T CA -0.323 61.744 62.100 -0.054 0.000 1.028 107 T CB 1.127 69.996 68.868 0.002 0.000 1.068 107 T HN 1.657 nan 8.240 nan 0.000 0.451 108 L N 6.452 127.668 121.223 -0.011 0.000 2.360 108 L HA 0.704 5.044 4.340 0.001 0.000 0.276 108 L C -0.961 175.937 176.870 0.047 0.000 1.121 108 L CA 0.218 55.075 54.840 0.029 0.000 0.845 108 L CB 0.711 42.781 42.059 0.017 0.000 1.143 108 L HN 0.463 nan 8.230 nan 0.000 0.452 109 V N 4.568 124.545 119.914 0.105 0.000 2.444 109 V HA 0.445 4.566 4.120 0.001 0.000 0.294 109 V C -0.018 176.124 176.094 0.081 0.000 1.022 109 V CA -0.507 61.816 62.300 0.039 0.000 0.850 109 V CB 1.714 33.480 31.823 -0.095 0.000 0.992 109 V HN 0.855 nan 8.190 nan 0.000 0.426 110 T N 4.506 119.084 114.554 0.041 0.000 2.794 110 T HA 0.516 4.866 4.350 0.001 0.000 0.280 110 T C -0.224 174.495 174.700 0.033 0.000 0.987 110 T CA -0.345 61.785 62.100 0.049 0.000 0.993 110 T CB 1.580 70.469 68.868 0.036 0.000 0.939 110 T HN 0.337 nan 8.240 nan 0.000 0.449 111 V N 3.413 123.355 119.914 0.047 0.000 2.350 111 V HA 0.681 4.801 4.120 0.001 0.000 0.276 111 V C 0.174 176.284 176.094 0.026 0.000 1.028 111 V CA -0.383 61.935 62.300 0.031 0.000 0.860 111 V CB 1.097 32.946 31.823 0.045 0.000 0.990 111 V HN 0.912 nan 8.190 nan 0.000 0.453 112 S N 3.259 118.968 115.700 0.014 0.000 2.541 112 S HA 0.651 5.121 4.470 0.001 0.000 0.271 112 S C 0.861 175.464 174.600 0.005 0.000 1.133 112 S CA 0.157 58.364 58.200 0.012 0.000 0.876 112 S CB 2.053 65.260 63.200 0.013 0.000 1.105 112 S HN 0.961 nan 8.310 nan 0.000 0.470 113 A N 2.300 125.123 122.820 0.005 0.000 2.178 113 A HA 0.462 4.782 4.320 0.001 0.000 0.218 113 A C 1.097 178.680 177.584 -0.000 0.000 1.157 113 A CA 1.493 53.530 52.037 0.001 0.000 0.689 113 A CB -0.775 18.226 19.000 0.002 0.000 0.787 113 A HN 1.219 nan 8.150 nan 0.000 0.465 114 A N 0.000 122.821 122.820 0.001 0.000 2.254 114 A HA 0.000 4.320 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 0.001 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486