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 2dqc_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPS LVKPSQTLSL TcSVTGDSIT SDFWSWIRKF 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 0.000 176.231 176.300 -0.116 0.000 2.045 1 D CA 0.000 53.969 54.000 -0.052 0.000 0.868 1 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 2 V N 1.329 121.085 119.914 -0.263 0.000 2.607 2 V HA 0.507 4.628 4.120 0.001 0.000 0.289 2 V C -0.160 175.769 176.094 -0.275 0.000 1.053 2 V CA -0.149 61.932 62.300 -0.364 0.000 0.996 2 V CB 1.309 32.672 31.823 -0.768 0.000 0.995 2 V HN 0.367 nan 8.190 nan 0.000 0.476 3 Q N 3.515 123.230 119.800 -0.142 0.000 2.315 3 Q HA 0.644 4.985 4.340 0.001 0.000 0.273 3 Q C -1.873 174.115 176.000 -0.021 0.000 1.053 3 Q CA -0.823 54.953 55.803 -0.045 0.000 0.817 3 Q CB 2.710 31.436 28.738 -0.021 0.000 1.326 3 Q HN 0.444 nan 8.270 nan 0.000 0.423 4 L N 1.938 123.183 121.223 0.036 0.000 2.342 4 L HA 0.569 4.910 4.340 0.001 0.000 0.271 4 L C -0.868 176.014 176.870 0.020 0.000 1.008 4 L CA -0.405 54.446 54.840 0.017 0.000 0.818 4 L CB 1.994 44.099 42.059 0.078 0.000 1.296 4 L HN 0.582 nan 8.230 nan 0.000 0.427 5 Q N 1.184 120.968 119.800 -0.026 0.000 2.280 5 Q HA 0.515 4.856 4.340 0.001 0.000 0.259 5 Q C -1.591 174.400 176.000 -0.014 0.000 0.964 5 Q CA -0.509 55.295 55.803 0.001 0.000 0.844 5 Q CB 1.691 30.431 28.738 0.002 0.000 1.334 5 Q HN 0.528 nan 8.270 nan 0.000 0.423 6 E N 1.067 121.287 120.200 0.033 0.000 2.319 6 E HA 0.731 5.082 4.350 0.001 0.000 0.268 6 E C -0.850 175.784 176.600 0.057 0.000 1.050 6 E CA -0.183 56.264 56.400 0.078 0.000 0.878 6 E CB 1.473 31.267 29.700 0.156 0.000 1.066 6 E HN 0.618 nan 8.360 nan 0.000 0.406 7 S N 0.066 115.804 115.700 0.062 0.000 2.570 7 S HA 0.920 5.390 4.470 0.001 0.000 0.270 7 S C -0.152 174.456 174.600 0.015 0.000 1.149 7 S CA -0.395 57.824 58.200 0.031 0.000 0.837 7 S CB 1.930 65.145 63.200 0.026 0.000 1.124 7 S HN 0.935 nan 8.310 nan 0.000 0.465 8 G N 0.851 109.644 108.800 -0.012 0.000 2.369 8 G HA2 0.378 4.339 3.960 0.001 0.000 0.307 8 G HA3 0.378 4.339 3.960 0.001 0.000 0.307 8 G C -3.344 171.523 174.900 -0.054 0.000 1.327 8 G CA -0.456 44.618 45.100 -0.042 0.000 0.963 8 G HN 0.841 nan 8.290 nan 0.000 0.590 9 P HA 0.281 nan 4.420 nan 0.000 0.268 9 P C 0.768 178.024 177.300 -0.072 0.000 1.205 9 P CA 0.494 63.555 63.100 -0.065 0.000 0.771 9 P CB 1.488 33.145 31.700 -0.071 0.000 0.858 10 S N 1.386 117.058 115.700 -0.048 0.000 2.511 10 S HA 0.166 4.636 4.470 0.001 0.000 0.214 10 S C 0.425 175.008 174.600 -0.029 0.000 0.997 10 S CA -0.252 57.925 58.200 -0.037 0.000 0.908 10 S CB -0.114 63.075 63.200 -0.018 0.000 0.803 10 S HN 0.366 nan 8.310 nan 0.000 0.504 11 L N 2.615 123.819 121.223 -0.033 0.000 2.409 11 L HA 0.771 5.112 4.340 0.001 0.000 0.272 11 L C -0.884 175.966 176.870 -0.034 0.000 0.980 11 L CA -0.803 54.022 54.840 -0.024 0.000 0.826 11 L CB 2.050 44.100 42.059 -0.015 0.000 1.268 11 L HN 0.226 nan 8.230 nan 0.000 0.407 12 V N 1.302 121.197 119.914 -0.032 0.000 3.102 12 V HA 0.737 4.858 4.120 0.001 0.000 0.312 12 V C -0.769 175.312 176.094 -0.023 0.000 1.135 12 V CA -0.966 61.312 62.300 -0.038 0.000 1.022 12 V CB 2.074 33.862 31.823 -0.059 0.000 1.056 12 V HN 0.613 nan 8.190 nan 0.000 0.436 13 K N 1.559 121.944 120.400 -0.024 0.000 2.110 13 K HA 0.581 4.901 4.320 0.001 0.000 0.263 13 K C -2.783 173.809 176.600 -0.014 0.000 0.975 13 K CA -2.186 54.091 56.287 -0.016 0.000 0.895 13 K CB 1.554 34.044 32.500 -0.017 0.000 1.060 13 K HN 0.505 nan 8.250 nan 0.000 0.448 14 P HA 0.011 nan 4.420 nan 0.000 0.265 14 P C -0.147 177.148 177.300 -0.009 0.000 1.187 14 P CA 0.613 63.711 63.100 -0.003 0.000 0.766 14 P CB 0.493 32.194 31.700 0.000 0.000 0.820 15 S N -1.487 114.208 115.700 -0.009 0.000 2.596 15 S HA -0.216 4.254 4.470 0.001 0.000 0.260 15 S C 0.559 175.146 174.600 -0.022 0.000 1.282 15 S CA 1.503 59.695 58.200 -0.013 0.000 1.357 15 S CB -1.750 61.443 63.200 -0.012 0.000 1.674 15 S HN 0.844 nan 8.310 nan 0.000 0.641 16 Q N 0.727 120.511 119.800 -0.027 0.000 2.222 16 Q HA 0.642 4.983 4.340 0.001 0.000 0.211 16 Q C -0.458 175.512 176.000 -0.049 0.000 1.013 16 Q CA -0.429 55.351 55.803 -0.038 0.000 0.993 16 Q CB 0.549 29.263 28.738 -0.041 0.000 1.151 16 Q HN 0.161 nan 8.270 nan 0.000 0.544 17 T N 1.929 116.446 114.554 -0.061 0.000 2.744 17 T HA 0.347 4.697 4.350 0.001 0.000 0.291 17 T C -0.776 173.861 174.700 -0.105 0.000 0.957 17 T CA -0.607 61.445 62.100 -0.080 0.000 1.002 17 T CB 0.586 69.406 68.868 -0.080 0.000 0.919 17 T HN 0.463 nan 8.240 nan 0.000 0.468 18 L N 4.001 125.145 121.223 -0.132 0.000 2.290 18 L HA 0.586 4.927 4.340 0.001 0.000 0.284 18 L C -0.305 176.428 176.870 -0.229 0.000 1.078 18 L CA 0.333 55.059 54.840 -0.190 0.000 0.815 18 L CB 0.825 42.739 42.059 -0.241 0.000 1.162 18 L HN 0.503 nan 8.230 nan 0.000 0.435 19 S N 5.615 121.181 115.700 -0.223 0.000 2.532 19 S HA 0.782 5.253 4.470 0.001 0.000 0.299 19 S C -1.073 173.388 174.600 -0.231 0.000 1.105 19 S CA -0.483 57.586 58.200 -0.219 0.000 1.018 19 S CB 1.517 64.623 63.200 -0.157 0.000 1.021 19 S HN 0.478 nan 8.310 nan 0.000 0.483 20 L N 2.133 123.187 121.223 -0.283 0.000 2.354 20 L HA 0.702 5.042 4.340 0.001 0.000 0.264 20 L C -0.033 176.839 176.870 0.003 0.000 1.008 20 L CA -0.097 54.611 54.840 -0.220 0.000 0.819 20 L CB 2.224 44.016 42.059 -0.445 0.000 1.339 20 L HN 0.616 nan 8.230 nan 0.000 0.420 21 T N 0.626 115.270 114.554 0.150 0.000 2.863 21 T HA 0.415 4.766 4.350 0.001 0.000 0.285 21 T C -1.231 173.543 174.700 0.123 0.000 1.009 21 T CA -0.328 61.910 62.100 0.229 0.000 0.989 21 T CB 1.409 70.415 68.868 0.230 0.000 1.004 21 T HN 0.623 nan 8.240 nan 0.000 0.455 22 c N 3.360 121.868 118.600 -0.154 0.000 2.322 22 c HA 0.678 5.249 4.570 0.001 0.000 0.324 22 c C 0.145 174.012 174.090 -0.372 0.000 1.249 22 c CA -0.438 55.652 56.329 -0.399 0.000 1.453 22 c CB -0.715 41.125 42.510 -1.116 0.000 2.145 22 c HN 0.884 nan 8.230 nan 0.000 0.466 23 S N 4.066 119.642 115.700 -0.206 0.000 2.475 23 S HA 0.547 5.017 4.470 0.001 0.000 0.281 23 S C -0.323 174.175 174.600 -0.171 0.000 1.198 23 S CA -0.442 57.659 58.200 -0.164 0.000 1.063 23 S CB 1.269 64.420 63.200 -0.082 0.000 0.972 23 S HN 0.670 nan 8.310 nan 0.000 0.486 24 V N 3.910 123.702 119.914 -0.203 0.000 2.398 24 V HA 0.643 4.763 4.120 0.001 0.000 0.286 24 V C 0.299 176.320 176.094 -0.122 0.000 1.026 24 V CA -0.667 61.510 62.300 -0.205 0.000 0.868 24 V CB 1.502 33.092 31.823 -0.388 0.000 0.982 24 V HN 1.000 nan 8.190 nan 0.000 0.443 25 T N 0.593 115.095 114.554 -0.086 0.000 2.886 25 T HA 0.743 5.094 4.350 0.001 0.000 0.292 25 T C 0.580 175.245 174.700 -0.058 0.000 1.012 25 T CA 0.148 62.213 62.100 -0.058 0.000 0.982 25 T CB 1.813 70.655 68.868 -0.043 0.000 1.018 25 T HN 1.499 nan 8.240 nan 0.000 0.451 26 G N 1.411 110.186 108.800 -0.041 0.000 2.316 26 G HA2 -0.022 3.939 3.960 0.001 0.000 0.203 26 G HA3 -0.022 3.939 3.960 0.001 0.000 0.203 26 G C -0.330 174.557 174.900 -0.021 0.000 0.999 26 G CA 0.214 45.289 45.100 -0.042 0.000 0.649 26 G HN 1.007 nan 8.290 nan 0.000 0.489 27 D N -0.801 119.598 120.400 -0.002 0.000 2.710 27 D HA 0.484 5.125 4.640 0.001 0.000 0.276 27 D C -0.533 175.803 176.300 0.060 0.000 1.267 27 D CA 0.458 54.481 54.000 0.037 0.000 0.772 27 D CB 1.206 42.042 40.800 0.061 0.000 1.299 27 D HN 0.250 nan 8.370 nan 0.000 0.421 28 S N 0.200 115.951 115.700 0.084 0.000 2.565 28 S HA 0.240 4.710 4.470 0.001 0.000 0.276 28 S C 1.973 176.686 174.600 0.188 0.000 1.326 28 S CA -0.501 57.755 58.200 0.094 0.000 1.045 28 S CB 0.245 63.497 63.200 0.087 0.000 0.918 28 S HN 0.383 nan 8.310 nan 0.000 0.505 29 I N 2.463 123.112 120.570 0.131 0.000 2.756 29 I HA -0.015 4.156 4.170 0.001 0.000 0.262 29 I C 1.914 178.309 176.117 0.462 0.000 1.225 29 I CA 1.305 62.756 61.300 0.252 0.000 1.472 29 I CB -1.301 36.607 38.000 -0.153 0.000 1.094 29 I HN 0.721 nan 8.210 nan 0.000 0.454 30 T N -2.486 112.225 114.554 0.260 0.000 3.163 30 T HA 0.083 4.434 4.350 0.001 0.000 0.260 30 T C 1.318 176.155 174.700 0.228 0.000 1.156 30 T CA 0.670 62.909 62.100 0.231 0.000 1.072 30 T CB -0.350 68.609 68.868 0.152 0.000 0.937 30 T HN 0.331 nan 8.240 nan 0.000 0.528 31 S N 1.200 117.041 115.700 0.235 0.000 2.561 31 S HA 0.345 4.816 4.470 0.001 0.000 0.245 31 S C -0.455 174.185 174.600 0.066 0.000 1.001 31 S CA -0.637 57.646 58.200 0.138 0.000 1.002 31 S CB -0.007 63.259 63.200 0.109 0.000 0.805 31 S HN 0.569 nan 8.310 nan 0.000 0.458 32 D N -0.602 119.841 120.400 0.071 0.000 2.769 32 D HA 0.313 4.954 4.640 0.001 0.000 0.309 32 D C -1.824 174.340 176.300 -0.227 0.000 1.315 32 D CA -0.466 53.376 54.000 -0.265 0.000 0.780 32 D CB 0.871 41.259 40.800 -0.687 0.000 1.312 32 D HN -0.082 nan 8.370 nan 0.000 0.437 33 F N 0.437 119.929 119.950 -0.765 0.000 2.422 33 F HA 0.567 5.094 4.527 0.001 0.000 0.333 33 F C -0.081 175.201 175.800 -0.863 0.000 1.095 33 F CA -0.843 56.827 58.000 -0.550 0.000 1.038 33 F CB 0.932 39.659 39.000 -0.454 0.000 1.156 33 F HN 0.148 nan 8.300 nan 0.000 0.483 34 W N 1.006 122.326 121.300 0.034 0.000 2.702 34 W HA 0.667 5.327 4.660 0.001 0.000 0.331 34 W C -0.537 175.944 176.519 -0.063 0.000 1.049 34 W CA -0.461 56.693 57.345 -0.319 0.000 1.230 34 W CB 2.012 30.698 29.460 -1.289 0.000 1.408 34 W HN 0.289 nan 8.180 nan 0.000 0.492 35 S N 0.708 116.522 115.700 0.190 0.000 2.677 35 S HA 0.623 5.093 4.470 0.001 0.000 0.304 35 S C -1.768 172.832 174.600 0.000 0.000 1.108 35 S CA -0.837 57.507 58.200 0.240 0.000 0.944 35 S CB 1.525 64.823 63.200 0.163 0.000 1.127 35 S HN 0.442 nan 8.310 nan 0.000 0.511 36 W N 0.855 122.273 121.300 0.197 0.000 2.839 36 W HA 0.712 5.372 4.660 0.001 0.000 0.334 36 W C -1.212 175.274 176.519 -0.055 0.000 1.064 36 W CA -0.343 57.086 57.345 0.139 0.000 1.236 36 W CB 1.079 30.685 29.460 0.242 0.000 1.405 36 W HN 0.349 nan 8.180 nan 0.000 0.478 37 I N 3.433 124.129 120.570 0.210 0.000 2.730 37 I HA 0.557 4.728 4.170 0.001 0.000 0.298 37 I C -0.380 175.857 176.117 0.199 0.000 1.089 37 I CA -1.171 60.173 61.300 0.074 0.000 1.041 37 I CB 2.111 40.114 38.000 0.004 0.000 1.235 37 I HN 0.400 nan 8.210 nan 0.000 0.423 38 R N 3.066 123.550 120.500 -0.027 0.000 2.795 38 R HA 0.744 5.085 4.340 0.001 0.000 0.275 38 R C -1.281 174.824 176.300 -0.326 0.000 0.981 38 R CA -1.087 54.836 56.100 -0.295 0.000 0.917 38 R CB 2.131 31.897 30.300 -0.891 0.000 1.202 38 R HN 0.470 nan 8.270 nan 0.000 0.469 39 K N 2.701 122.940 120.400 -0.270 0.000 2.358 39 K HA 0.314 4.635 4.320 0.001 0.000 0.260 39 K C -1.291 175.144 176.600 -0.276 0.000 0.956 39 K CA -0.644 55.536 56.287 -0.178 0.000 0.834 39 K CB 0.881 33.448 32.500 0.112 0.000 1.102 39 K HN 0.391 nan 8.250 nan 0.000 0.431 40 F N 4.046 124.005 119.950 0.014 0.000 2.378 40 F HA 0.264 4.792 4.527 0.002 0.000 0.319 40 F C -1.127 174.686 175.800 0.023 0.000 1.155 40 F CA -1.999 56.007 58.000 0.009 0.000 1.157 40 F CB 0.229 39.236 39.000 0.013 0.000 1.252 40 F HN 0.571 nan 8.300 nan 0.000 0.550 41 P HA -0.149 nan 4.420 nan 0.000 0.218 41 P C 0.841 178.206 177.300 0.108 0.000 1.150 41 P CA 1.668 64.849 63.100 0.134 0.000 0.841 41 P CB 0.047 31.814 31.700 0.112 0.000 0.784 42 G N -1.223 107.651 108.800 0.123 0.000 3.949 42 G HA2 0.084 4.045 3.960 0.001 0.000 0.295 42 G HA3 0.084 4.045 3.960 0.001 0.000 0.295 42 G C -0.219 174.733 174.900 0.086 0.000 1.286 42 G CA -0.345 44.806 45.100 0.086 0.000 1.171 42 G HN 0.230 nan 8.290 nan 0.000 0.586 43 N N -0.705 118.047 118.700 0.086 0.000 2.735 43 N HA -0.197 4.543 4.740 0.001 0.000 0.248 43 N C 0.478 176.039 175.510 0.085 0.000 1.083 43 N CA 0.304 53.394 53.050 0.066 0.000 0.703 43 N CB -0.406 38.105 38.487 0.040 0.000 1.005 43 N HN 0.513 nan 8.380 nan 0.000 0.550 44 R N 1.292 121.880 120.500 0.146 0.000 2.265 44 R HA 0.471 4.812 4.340 0.001 0.000 0.328 44 R C -0.748 175.668 176.300 0.194 0.000 0.969 44 R CA -0.462 55.756 56.100 0.197 0.000 0.832 44 R CB 0.713 31.182 30.300 0.281 0.000 1.139 44 R HN 0.108 nan 8.270 nan 0.000 0.457 45 L N 3.210 124.507 121.223 0.124 0.000 2.325 45 L HA 0.462 4.803 4.340 0.001 0.000 0.279 45 L C -0.097 176.850 176.870 0.128 0.000 1.054 45 L CA -0.393 54.489 54.840 0.070 0.000 0.804 45 L CB 1.699 43.786 42.059 0.047 0.000 1.200 45 L HN 0.657 nan 8.230 nan 0.000 0.436 46 E N 1.863 122.109 120.200 0.077 0.000 2.246 46 E HA 0.204 4.555 4.350 0.001 0.000 0.266 46 E C -1.778 174.931 176.600 0.181 0.000 0.880 46 E CA -0.756 55.748 56.400 0.173 0.000 0.762 46 E CB 1.674 31.512 29.700 0.231 0.000 1.180 46 E HN 0.417 nan 8.360 nan 0.000 0.416 47 Y N 5.438 125.833 120.300 0.158 0.000 2.452 47 Y HA 0.138 4.688 4.550 0.001 0.000 0.348 47 Y C 1.016 177.056 175.900 0.233 0.000 0.985 47 Y CA 0.258 58.472 58.100 0.191 0.000 1.214 47 Y CB 0.645 39.207 38.460 0.170 0.000 1.136 47 Y HN 0.719 nan 8.280 nan 0.000 0.523 48 M N 3.227 123.032 119.600 0.342 0.000 2.193 48 M HA 0.168 4.649 4.480 0.001 0.000 0.265 48 M C 1.009 177.619 176.300 0.515 0.000 1.071 48 M CA 1.392 56.919 55.300 0.377 0.000 1.140 48 M CB -0.004 32.788 32.600 0.320 0.000 1.369 48 M HN 0.792 nan 8.290 nan 0.000 0.423 49 G N -0.895 108.295 108.800 0.651 0.000 2.320 49 G HA2 0.373 4.333 3.960 0.001 0.000 0.297 49 G HA3 0.373 4.333 3.960 0.001 0.000 0.297 49 G C -2.231 173.130 174.900 0.768 0.000 1.344 49 G CA -0.852 44.662 45.100 0.689 0.000 0.851 49 G HN 0.349 nan 8.290 nan 0.000 0.567 50 Y N -2.424 118.189 120.300 0.521 0.000 2.609 50 Y HA 0.817 5.367 4.550 0.001 0.000 0.336 50 Y C -1.352 174.712 175.900 0.275 0.000 1.129 50 Y CA -1.627 56.737 58.100 0.439 0.000 1.040 50 Y CB 1.787 40.551 38.460 0.507 0.000 1.310 50 Y HN 1.048 nan 8.280 nan 0.000 0.460 51 V N 3.180 123.321 119.914 0.379 0.000 2.448 51 V HA 0.730 4.851 4.120 0.001 0.000 0.295 51 V C -0.416 175.733 176.094 0.092 0.000 1.025 51 V CA 0.012 62.399 62.300 0.145 0.000 0.859 51 V CB 1.429 33.354 31.823 0.170 0.000 0.988 51 V HN 1.175 nan 8.190 nan 0.000 0.431 52 S N 5.527 121.127 115.700 -0.166 0.000 2.738 52 S HA 0.354 4.824 4.470 0.001 0.000 0.284 52 S C 0.873 175.237 174.600 -0.393 0.000 1.146 52 S CA 0.147 57.910 58.200 -0.727 0.000 0.997 52 S CB 0.763 63.273 63.200 -1.150 0.000 1.081 52 S HN 1.129 nan 8.310 nan 0.000 0.553 53 Y N 0.581 120.547 120.300 -0.557 0.000 2.241 53 Y HA -0.085 4.465 4.550 0.001 0.000 0.286 53 Y C 2.140 177.985 175.900 -0.093 0.000 1.166 53 Y CA 1.420 59.447 58.100 -0.121 0.000 1.203 53 Y CB -1.380 37.116 38.460 0.060 0.000 0.977 53 Y HN 0.661 nan 8.280 nan 0.000 0.529 54 S N -0.823 114.359 115.700 -0.863 0.000 2.522 54 S HA 0.306 4.776 4.470 0.001 0.000 0.227 54 S C 1.852 176.249 174.600 -0.339 0.000 0.986 54 S CA 0.506 58.272 58.200 -0.722 0.000 0.929 54 S CB -0.561 62.233 63.200 -0.676 0.000 0.769 54 S HN 1.206 nan 8.310 nan 0.000 0.529 55 G N 1.157 109.807 108.800 -0.249 0.000 2.195 55 G HA2 -0.255 3.706 3.960 0.001 0.000 0.224 55 G HA3 -0.255 3.706 3.960 0.001 0.000 0.224 55 G C 0.199 174.997 174.900 -0.169 0.000 0.990 55 G CA 0.035 45.048 45.100 -0.144 0.000 0.639 55 G HN 1.374 nan 8.290 nan 0.000 0.514 56 S N 0.727 116.286 115.700 -0.236 0.000 2.562 56 S HA 0.578 5.049 4.470 0.001 0.000 0.281 56 S C 0.354 174.741 174.600 -0.356 0.000 1.333 56 S CA 0.877 58.901 58.200 -0.293 0.000 1.052 56 S CB 1.518 64.545 63.200 -0.288 0.000 0.884 56 S HN 1.615 nan 8.310 nan 0.000 0.506 57 T N -0.289 113.948 114.554 -0.528 0.000 2.924 57 T HA 0.644 4.995 4.350 0.001 0.000 0.291 57 T C -1.408 172.668 174.700 -1.041 0.000 1.045 57 T CA -0.720 60.971 62.100 -0.681 0.000 1.015 57 T CB 0.745 69.146 68.868 -0.779 0.000 1.103 57 T HN 0.629 nan 8.240 nan 0.000 0.496 58 Y N 0.569 120.363 120.300 -0.843 0.000 2.329 58 Y HA 0.555 5.106 4.550 0.001 0.000 0.328 58 Y C -1.215 174.468 175.900 -0.361 0.000 0.992 58 Y CA -1.027 56.705 58.100 -0.613 0.000 1.151 58 Y CB 1.593 39.632 38.460 -0.702 0.000 1.150 58 Y HN 0.635 nan 8.280 nan 0.000 0.450 59 Y N 1.376 121.730 120.300 0.091 0.000 2.429 59 Y HA 0.290 4.840 4.550 0.001 0.000 0.342 59 Y C 0.224 176.221 175.900 0.162 0.000 1.004 59 Y CA -2.008 56.175 58.100 0.138 0.000 1.075 59 Y CB 1.150 39.663 38.460 0.088 0.000 1.214 59 Y HN 0.520 nan 8.280 nan 0.000 0.455 60 N N 3.857 122.778 118.700 0.369 0.000 2.468 60 N HA 0.077 4.817 4.740 0.001 0.000 0.265 60 N C -1.996 173.643 175.510 0.215 0.000 1.199 60 N CA -1.382 51.832 53.050 0.273 0.000 0.928 60 N CB 1.294 39.948 38.487 0.280 0.000 1.059 60 N HN 0.332 nan 8.380 nan 0.000 0.467 61 P HA -0.135 nan 4.420 nan 0.000 0.221 61 P C 1.223 178.592 177.300 0.114 0.000 1.145 61 P CA 1.132 64.311 63.100 0.132 0.000 0.795 61 P CB 0.133 31.899 31.700 0.110 0.000 0.775 62 S N -0.732 115.044 115.700 0.128 0.000 2.442 62 S HA -0.121 4.349 4.470 0.001 0.000 0.236 62 S C 1.625 176.290 174.600 0.109 0.000 1.007 62 S CA 1.014 59.283 58.200 0.115 0.000 0.965 62 S CB -1.508 61.777 63.200 0.141 0.000 0.773 62 S HN 0.162 nan 8.310 nan 0.000 0.504 63 L N 0.332 121.626 121.223 0.118 0.000 2.599 63 L HA 0.202 4.543 4.340 0.001 0.000 0.230 63 L C 0.376 177.278 176.870 0.053 0.000 1.141 63 L CA -0.122 54.771 54.840 0.090 0.000 0.877 63 L CB -0.515 41.594 42.059 0.084 0.000 1.009 63 L HN 0.102 nan 8.230 nan 0.000 0.447 64 K N 0.051 120.486 120.400 0.059 0.000 3.012 64 K HA -0.255 4.066 4.320 0.001 0.000 0.259 64 K C 0.770 177.385 176.600 0.025 0.000 0.989 64 K CA 0.924 57.236 56.287 0.042 0.000 0.728 64 K CB -2.167 30.352 32.500 0.032 0.000 1.260 64 K HN 0.377 nan 8.250 nan 0.000 0.480 65 S N -1.397 114.318 115.700 0.025 0.000 3.641 65 S HA -0.232 4.239 4.470 0.001 0.000 0.346 65 S C 0.830 175.398 174.600 -0.053 0.000 1.074 65 S CA 1.508 59.706 58.200 -0.004 0.000 1.026 65 S CB -0.558 62.658 63.200 0.026 0.000 0.908 65 S HN 0.564 nan 8.310 nan 0.000 0.479 66 R N -0.060 120.398 120.500 -0.070 0.000 2.362 66 R HA 0.408 4.749 4.340 0.001 0.000 0.227 66 R C 0.904 177.119 176.300 -0.141 0.000 0.905 66 R CA 0.333 56.387 56.100 -0.077 0.000 1.067 66 R CB 0.470 30.748 30.300 -0.037 0.000 1.078 66 R HN 0.647 nan 8.270 nan 0.000 0.516 67 I N 0.188 120.606 120.570 -0.255 0.000 2.498 67 I HA 0.261 4.432 4.170 0.001 0.000 0.301 67 I C -0.886 174.850 176.117 -0.635 0.000 0.984 67 I CA -0.413 60.649 61.300 -0.396 0.000 1.204 67 I CB 1.822 39.578 38.000 -0.406 0.000 1.362 67 I HN -0.133 nan 8.210 nan 0.000 0.471 68 S N 7.417 122.894 115.700 -0.371 0.000 2.614 68 S HA 0.619 5.089 4.470 0.001 0.000 0.288 68 S C -1.037 173.608 174.600 0.075 0.000 1.137 68 S CA -0.632 57.476 58.200 -0.153 0.000 0.992 68 S CB 1.049 64.224 63.200 -0.042 0.000 1.026 68 S HN 0.512 nan 8.310 nan 0.000 0.486 69 I N 4.535 125.320 120.570 0.358 0.000 2.418 69 I HA 0.437 4.608 4.170 0.001 0.000 0.287 69 I C 0.137 176.494 176.117 0.399 0.000 1.008 69 I CA -0.372 61.206 61.300 0.462 0.000 1.104 69 I CB 2.166 40.558 38.000 0.654 0.000 1.264 69 I HN 0.762 nan 8.210 nan 0.000 0.438 70 T N 2.979 117.780 114.554 0.412 0.000 2.887 70 T HA 0.732 5.083 4.350 0.001 0.000 0.292 70 T C -0.408 174.520 174.700 0.379 0.000 1.087 70 T CA -1.089 61.223 62.100 0.354 0.000 1.009 70 T CB 2.226 71.284 68.868 0.316 0.000 1.203 70 T HN 0.488 nan 8.240 nan 0.000 0.518 71 R N -0.059 120.609 120.500 0.280 0.000 2.837 71 R HA 0.657 4.998 4.340 0.001 0.000 0.271 71 R C -1.626 174.797 176.300 0.206 0.000 0.993 71 R CA -0.915 55.294 56.100 0.182 0.000 0.931 71 R CB 1.664 32.037 30.300 0.120 0.000 1.206 71 R HN 0.745 nan 8.270 nan 0.000 0.474 72 D N 0.719 121.201 120.400 0.137 0.000 2.358 72 D HA 0.132 4.772 4.640 0.001 0.000 0.253 72 D C 0.083 176.424 176.300 0.069 0.000 1.288 72 D CA -0.244 53.852 54.000 0.161 0.000 0.950 72 D CB 1.754 42.730 40.800 0.293 0.000 1.197 72 D HN 0.444 nan 8.370 nan 0.000 0.550 73 T N 0.914 115.504 114.554 0.060 0.000 2.746 73 T HA -0.167 4.183 4.350 0.001 0.000 0.267 73 T C 1.995 176.715 174.700 0.033 0.000 1.039 73 T CA 1.944 64.068 62.100 0.040 0.000 1.142 73 T CB -0.016 68.882 68.868 0.049 0.000 0.866 73 T HN 0.534 nan 8.240 nan 0.000 0.444 74 S N 1.569 117.295 115.700 0.043 0.000 2.400 74 S HA -0.096 4.374 4.470 0.001 0.000 0.232 74 S C 1.756 176.374 174.600 0.031 0.000 1.025 74 S CA 0.978 59.200 58.200 0.036 0.000 0.993 74 S CB -0.302 62.922 63.200 0.040 0.000 0.808 74 S HN 0.484 nan 8.310 nan 0.000 0.478 75 K N 0.849 121.272 120.400 0.039 0.000 2.358 75 K HA 0.237 4.558 4.320 0.001 0.000 0.197 75 K C 0.095 176.689 176.600 -0.010 0.000 1.025 75 K CA -0.069 56.236 56.287 0.031 0.000 1.104 75 K CB -0.082 32.462 32.500 0.073 0.000 0.855 75 K HN 0.453 nan 8.250 nan 0.000 0.531 76 N N 2.370 121.054 118.700 -0.027 0.000 2.725 76 N HA -0.203 4.538 4.740 0.001 0.000 0.251 76 N C -1.258 174.162 175.510 -0.151 0.000 1.031 76 N CA 0.562 53.565 53.050 -0.079 0.000 0.720 76 N CB -0.373 38.075 38.487 -0.065 0.000 0.930 76 N HN 0.384 nan 8.380 nan 0.000 0.543 77 Q N 0.134 119.826 119.800 -0.179 0.000 2.495 77 Q HA 0.562 4.903 4.340 0.001 0.000 0.287 77 Q C -1.145 174.584 176.000 -0.452 0.000 1.078 77 Q CA -0.864 54.745 55.803 -0.324 0.000 0.793 77 Q CB 1.594 30.136 28.738 -0.326 0.000 1.459 77 Q HN 0.350 nan 8.270 nan 0.000 0.422 78 Y N -1.766 118.095 120.300 -0.731 0.000 2.605 78 Y HA 0.775 5.326 4.550 0.001 0.000 0.343 78 Y C -1.638 173.935 175.900 -0.545 0.000 1.036 78 Y CA -1.208 56.527 58.100 -0.609 0.000 1.065 78 Y CB 1.052 39.365 38.460 -0.245 0.000 1.288 78 Y HN 0.563 nan 8.280 nan 0.000 0.481 79 Y N 1.343 121.889 120.300 0.410 0.000 2.605 79 Y HA 0.715 5.266 4.550 0.001 0.000 0.343 79 Y C -1.272 174.761 175.900 0.222 0.000 1.036 79 Y CA -1.412 56.852 58.100 0.274 0.000 1.065 79 Y CB 2.038 40.558 38.460 0.100 0.000 1.288 79 Y HN 0.730 nan 8.280 nan 0.000 0.481 80 L N 2.065 123.220 121.223 -0.114 0.000 2.409 80 L HA 0.641 4.981 4.340 0.001 0.000 0.272 80 L C -1.755 174.912 176.870 -0.340 0.000 0.980 80 L CA -0.401 54.104 54.840 -0.558 0.000 0.826 80 L CB 1.420 42.488 42.059 -1.652 0.000 1.268 80 L HN 0.565 nan 8.230 nan 0.000 0.407 81 D N 4.965 125.236 120.400 -0.216 0.000 2.505 81 D HA 0.504 5.145 4.640 0.001 0.000 0.249 81 D C -1.364 174.828 176.300 -0.180 0.000 1.082 81 D CA -0.021 53.872 54.000 -0.179 0.000 0.839 81 D CB 2.689 43.421 40.800 -0.113 0.000 1.317 81 D HN 0.419 nan 8.370 nan 0.000 0.497 82 L N 3.259 124.382 121.223 -0.167 0.000 2.372 82 L HA 0.347 4.687 4.340 0.001 0.000 0.273 82 L C -0.766 176.050 176.870 -0.090 0.000 0.989 82 L CA -0.528 54.241 54.840 -0.118 0.000 0.841 82 L CB 1.009 43.016 42.059 -0.087 0.000 1.225 82 L HN 0.132 nan 8.230 nan 0.000 0.414 83 N N 2.205 120.860 118.700 -0.075 0.000 2.483 83 N HA 0.227 4.967 4.740 0.001 0.000 0.269 83 N C 0.129 175.618 175.510 -0.035 0.000 1.209 83 N CA -0.033 52.983 53.050 -0.057 0.000 0.969 83 N CB 1.070 39.525 38.487 -0.054 0.000 1.173 83 N HN 0.602 nan 8.380 nan 0.000 0.475 84 S N -1.128 114.554 115.700 -0.031 0.000 3.447 84 S HA -0.126 4.345 4.470 0.001 0.000 0.371 84 S C 0.593 175.188 174.600 -0.007 0.000 0.951 84 S CA 0.347 58.536 58.200 -0.018 0.000 1.269 84 S CB -1.845 61.347 63.200 -0.013 0.000 0.919 84 S HN 0.513 nan 8.310 nan 0.000 0.516 85 V N -0.378 119.531 119.914 -0.008 0.000 3.096 85 V HA 0.779 4.899 4.120 0.001 0.000 0.306 85 V C 0.732 176.837 176.094 0.017 0.000 1.088 85 V CA 0.239 62.546 62.300 0.012 0.000 1.129 85 V CB 1.314 33.141 31.823 0.006 0.000 1.014 85 V HN 0.798 nan 8.190 nan 0.000 0.486 86 T N -1.290 113.285 114.554 0.035 0.000 2.804 86 T HA 0.437 4.787 4.350 0.001 0.000 0.290 86 T C 1.005 175.732 174.700 0.045 0.000 1.099 86 T CA 0.074 62.192 62.100 0.030 0.000 1.011 86 T CB 1.098 69.980 68.868 0.023 0.000 1.291 86 T HN 1.203 nan 8.240 nan 0.000 0.523 87 T N -1.311 113.265 114.554 0.036 0.000 2.946 87 T HA -0.074 4.277 4.350 0.001 0.000 0.271 87 T C 1.238 175.975 174.700 0.062 0.000 1.104 87 T CA 1.015 63.143 62.100 0.046 0.000 1.114 87 T CB -0.527 68.359 68.868 0.029 0.000 0.867 87 T HN 0.646 nan 8.240 nan 0.000 0.513 88 E N 1.418 121.647 120.200 0.048 0.000 2.478 88 E HA -0.041 4.310 4.350 0.001 0.000 0.198 88 E C 1.002 177.686 176.600 0.140 0.000 1.046 88 E CA 0.541 56.959 56.400 0.031 0.000 0.870 88 E CB -0.125 29.562 29.700 -0.022 0.000 0.818 88 E HN 0.671 nan 8.360 nan 0.000 0.527 89 D N 0.520 121.030 120.400 0.184 0.000 2.349 89 D HA 0.010 4.651 4.640 0.001 0.000 0.214 89 D C -0.027 176.465 176.300 0.319 0.000 1.063 89 D CA 0.194 54.368 54.000 0.290 0.000 0.847 89 D CB 0.417 41.346 40.800 0.214 0.000 0.933 89 D HN -0.065 nan 8.370 nan 0.000 0.513 90 T N 1.538 116.239 114.554 0.246 0.000 2.853 90 T HA 0.452 4.803 4.350 0.001 0.000 0.298 90 T C 0.216 175.060 174.700 0.239 0.000 0.978 90 T CA 0.037 62.266 62.100 0.216 0.000 1.152 90 T CB 1.063 70.018 68.868 0.144 0.000 0.914 90 T HN 0.151 nan 8.240 nan 0.000 0.539 91 A N 3.156 126.092 122.820 0.194 0.000 2.490 91 A HA 0.623 4.944 4.320 0.001 0.000 0.292 91 A C -0.488 177.076 177.584 -0.033 0.000 1.047 91 A CA -1.009 51.016 52.037 -0.021 0.000 0.632 91 A CB 0.751 19.510 19.000 -0.402 0.000 1.323 91 A HN 0.538 nan 8.150 nan 0.000 0.448 92 T N 1.552 116.002 114.554 -0.173 0.000 2.744 92 T HA 0.567 4.917 4.350 0.001 0.000 0.291 92 T C -1.213 173.246 174.700 -0.402 0.000 0.957 92 T CA 0.529 62.510 62.100 -0.199 0.000 1.002 92 T CB -0.205 68.535 68.868 -0.213 0.000 0.919 92 T HN 0.323 nan 8.240 nan 0.000 0.468 93 Y N 2.561 122.681 120.300 -0.299 0.000 2.330 93 Y HA 0.521 5.072 4.550 0.001 0.000 0.336 93 Y C -0.334 175.471 175.900 -0.159 0.000 1.036 93 Y CA -1.025 57.007 58.100 -0.112 0.000 1.125 93 Y CB 0.873 39.334 38.460 0.001 0.000 1.194 93 Y HN 0.561 nan 8.280 nan 0.000 0.469 94 Y N 1.206 121.738 120.300 0.387 0.000 2.477 94 Y HA 0.582 5.132 4.550 0.001 0.000 0.347 94 Y C -0.155 175.839 175.900 0.156 0.000 0.981 94 Y CA -1.676 56.615 58.100 0.319 0.000 1.033 94 Y CB 1.299 40.002 38.460 0.405 0.000 1.245 94 Y HN 0.701 nan 8.280 nan 0.000 0.455 95 c N 0.629 119.233 118.600 0.006 0.000 2.397 95 c HA 1.052 5.623 4.570 0.001 0.000 0.343 95 c C -0.031 173.906 174.090 -0.254 0.000 1.188 95 c CA -0.732 55.282 56.329 -0.525 0.000 1.992 95 c CB 0.462 42.294 42.510 -1.130 0.000 2.358 95 c HN 1.125 nan 8.230 nan 0.000 0.518 96 A N 2.111 124.743 122.820 -0.313 0.000 2.608 96 A HA 0.733 5.054 4.320 0.001 0.000 0.292 96 A C -0.711 176.766 177.584 -0.178 0.000 1.066 96 A CA -0.646 51.107 52.037 -0.473 0.000 0.676 96 A CB 0.648 18.667 19.000 -1.636 0.000 1.277 96 A HN 1.192 nan 8.150 nan 0.000 0.413 97 N N -0.356 118.272 118.700 -0.119 0.000 2.467 97 N HA 0.212 4.953 4.740 0.001 0.000 0.262 97 N C 0.669 176.038 175.510 -0.235 0.000 1.234 97 N CA -0.269 52.647 53.050 -0.223 0.000 0.952 97 N CB 0.639 38.946 38.487 -0.300 0.000 1.158 97 N HN 0.803 nan 8.380 nan 0.000 0.463 98 W N 1.239 122.300 121.300 -0.399 0.000 2.325 98 W HA -0.189 4.472 4.660 0.001 0.000 0.299 98 W C 1.119 177.463 176.519 -0.292 0.000 1.215 98 W CA 1.414 58.574 57.345 -0.309 0.000 1.244 98 W CB -0.144 29.104 29.460 -0.352 0.000 1.140 98 W HN 0.619 nan 8.180 nan 0.000 0.523 99 D N -0.731 119.589 120.400 -0.132 0.000 2.264 99 D HA -0.041 4.600 4.640 0.001 0.000 0.208 99 D C 2.013 178.143 176.300 -0.283 0.000 0.966 99 D CA 1.920 55.776 54.000 -0.241 0.000 0.864 99 D CB -0.594 40.097 40.800 -0.181 0.000 0.933 99 D HN 0.371 nan 8.370 nan 0.000 0.499 100 G N 1.254 109.893 108.800 -0.268 0.000 2.159 100 G HA2 -0.253 3.708 3.960 0.001 0.000 0.256 100 G HA3 -0.253 3.708 3.960 0.001 0.000 0.256 100 G C 0.687 175.613 174.900 0.044 0.000 0.977 100 G CA 0.465 45.510 45.100 -0.093 0.000 0.652 100 G HN 0.236 nan 8.290 nan 0.000 0.531 101 D N -0.888 119.366 120.400 -0.243 0.000 2.249 101 D HA 0.105 4.746 4.640 0.001 0.000 0.205 101 D C 0.229 176.341 176.300 -0.313 0.000 0.962 101 D CA 1.003 54.770 54.000 -0.388 0.000 0.860 101 D CB 0.139 40.450 40.800 -0.814 0.000 0.955 101 D HN 0.494 nan 8.370 nan 0.000 0.505 102 Y N -0.807 119.556 120.300 0.105 0.000 2.350 102 Y HA 0.389 4.940 4.550 0.001 0.000 0.338 102 Y C -0.578 175.370 175.900 0.081 0.000 0.961 102 Y CA -1.245 56.945 58.100 0.150 0.000 1.100 102 Y CB 0.736 39.274 38.460 0.130 0.000 1.179 102 Y HN -0.227 nan 8.280 nan 0.000 0.454 103 W N 0.845 122.263 121.300 0.196 0.000 2.844 103 W HA 0.720 5.381 4.660 0.001 0.000 0.340 103 W C 0.381 176.984 176.519 0.139 0.000 1.093 103 W CA -1.199 56.224 57.345 0.131 0.000 1.212 103 W CB 1.828 31.318 29.460 0.049 0.000 1.422 103 W HN 0.729 nan 8.180 nan 0.000 0.515 104 G N 0.347 109.364 108.800 0.362 0.000 2.588 104 G HA2 0.264 4.225 3.960 0.001 0.000 0.281 104 G HA3 0.264 4.225 3.960 0.001 0.000 0.281 104 G C 0.559 175.652 174.900 0.322 0.000 1.236 104 G CA -0.415 44.836 45.100 0.252 0.000 0.969 104 G HN 0.646 nan 8.290 nan 0.000 0.504 105 Q N -0.916 119.014 119.800 0.217 0.000 2.369 105 Q HA 0.309 4.650 4.340 0.001 0.000 0.206 105 Q C 1.008 177.143 176.000 0.224 0.000 0.963 105 Q CA 0.588 56.512 55.803 0.202 0.000 0.894 105 Q CB -0.088 28.720 28.738 0.117 0.000 0.965 105 Q HN 1.488 nan 8.270 nan 0.000 0.475 106 G N -0.026 108.873 108.800 0.165 0.000 2.785 106 G HA2 -0.126 3.835 3.960 0.001 0.000 0.686 106 G HA3 -0.126 3.835 3.960 0.001 0.000 0.686 106 G C -0.887 173.941 174.900 -0.121 0.000 1.155 106 G CA -0.203 44.794 45.100 -0.171 0.000 0.760 106 G HN 0.251 nan 8.290 nan 0.000 0.624 107 T N 1.220 115.691 114.554 -0.139 0.000 2.928 107 T HA 0.542 4.893 4.350 0.001 0.000 0.296 107 T C -0.218 174.478 174.700 -0.008 0.000 1.000 107 T CA -0.409 61.668 62.100 -0.037 0.000 0.989 107 T CB 1.083 69.958 68.868 0.011 0.000 1.005 107 T HN 1.590 nan 8.240 nan 0.000 0.442 108 L N 6.692 127.913 121.223 -0.004 0.000 2.360 108 L HA 0.659 5.000 4.340 0.001 0.000 0.276 108 L C -0.932 175.968 176.870 0.050 0.000 1.121 108 L CA 0.266 55.127 54.840 0.035 0.000 0.845 108 L CB 0.640 42.711 42.059 0.021 0.000 1.143 108 L HN 0.454 nan 8.230 nan 0.000 0.452 109 V N 4.562 124.541 119.914 0.109 0.000 2.444 109 V HA 0.476 4.597 4.120 0.001 0.000 0.294 109 V C -0.026 176.117 176.094 0.082 0.000 1.022 109 V CA -0.509 61.814 62.300 0.038 0.000 0.850 109 V CB 1.754 33.511 31.823 -0.109 0.000 0.992 109 V HN 0.860 nan 8.190 nan 0.000 0.426 110 T N 4.391 118.969 114.554 0.040 0.000 2.797 110 T HA 0.535 4.886 4.350 0.001 0.000 0.279 110 T C -0.291 174.428 174.700 0.032 0.000 0.991 110 T CA -0.390 61.740 62.100 0.050 0.000 0.979 110 T CB 1.632 70.522 68.868 0.036 0.000 0.943 110 T HN 0.333 nan 8.240 nan 0.000 0.444 111 V N 4.254 124.196 119.914 0.046 0.000 2.350 111 V HA 0.698 4.818 4.120 0.001 0.000 0.276 111 V C 0.076 176.185 176.094 0.025 0.000 1.028 111 V CA -0.559 61.758 62.300 0.029 0.000 0.860 111 V CB 0.631 32.480 31.823 0.042 0.000 0.990 111 V HN 1.094 nan 8.190 nan 0.000 0.453 112 S N 3.154 118.862 115.700 0.013 0.000 2.550 112 S HA 0.686 5.156 4.470 0.001 0.000 0.270 112 S C 0.540 175.143 174.600 0.004 0.000 1.145 112 S CA -0.091 58.116 58.200 0.011 0.000 0.852 112 S CB 1.921 65.129 63.200 0.013 0.000 1.119 112 S HN 0.979 nan 8.310 nan 0.000 0.465 113 A N 0.741 123.563 122.820 0.004 0.000 2.125 113 A HA 0.476 4.796 4.320 0.001 0.000 0.219 113 A C 1.237 178.820 177.584 -0.001 0.000 1.156 113 A CA 1.314 53.351 52.037 0.000 0.000 0.671 113 A CB -1.096 17.905 19.000 0.001 0.000 0.794 113 A HN 1.489 nan 8.150 nan 0.000 0.459 114 A N 0.000 122.820 122.820 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 19.001 19.000 0.002 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486