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 2i25_1_N DATA FIRST_RESID 2 DATA SEQUENCE RVDQTPQRIT KETGESLTIN cVVRDSRcVL STGYWYRKPP GSRNEESISD DATA SEQUENCE GGRYVETVNR GSKSFSLRIN DLTVKDSGTY RcKPESRYGS YDAVcAALND DATA SEQUENCE QYGGGTVVTV NAAA 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.315 176.300 0.025 0.000 0.893 2 R CA 0.000 56.112 56.100 0.021 0.000 0.921 2 R CB 0.000 30.311 30.300 0.019 0.000 0.687 3 V N 1.788 121.720 119.914 0.029 0.000 2.483 3 V HA 0.364 4.484 4.120 0.000 0.000 0.297 3 V C -1.018 175.086 176.094 0.017 0.000 1.027 3 V CA -0.723 61.593 62.300 0.027 0.000 0.855 3 V CB 1.854 33.697 31.823 0.033 0.000 0.995 3 V HN 0.698 nan 8.190 nan 0.000 0.424 4 D N 3.713 124.116 120.400 0.005 0.000 2.392 4 D HA 0.308 4.948 4.640 0.000 0.000 0.228 4 D C -0.212 176.083 176.300 -0.008 0.000 1.074 4 D CA 0.072 54.076 54.000 0.006 0.000 0.838 4 D CB 1.721 42.526 40.800 0.009 0.000 1.067 4 D HN 0.583 nan 8.370 nan 0.000 0.511 5 Q N 1.776 121.582 119.800 0.010 0.000 2.307 5 Q HA 0.521 4.861 4.340 0.000 0.000 0.262 5 Q C -0.890 175.135 176.000 0.041 0.000 0.961 5 Q CA -0.576 55.242 55.803 0.024 0.000 0.882 5 Q CB 1.025 29.797 28.738 0.058 0.000 1.264 5 Q HN 0.508 nan 8.270 nan 0.000 0.446 6 T N 1.354 115.931 114.554 0.038 0.000 2.903 6 T HA 0.686 5.036 4.350 0.000 0.000 0.299 6 T C -2.751 171.963 174.700 0.023 0.000 1.093 6 T CA -1.858 60.260 62.100 0.029 0.000 1.002 6 T CB 1.785 70.662 68.868 0.015 0.000 1.127 6 T HN 0.399 nan 8.240 nan 0.000 0.488 7 P HA 0.314 nan 4.420 nan 0.000 0.276 7 P C 0.327 177.647 177.300 0.034 0.000 1.261 7 P CA -0.453 62.656 63.100 0.016 0.000 0.800 7 P CB 1.078 32.781 31.700 0.004 0.000 1.066 8 Q N -0.359 119.462 119.800 0.034 0.000 2.172 8 Q HA -0.018 4.322 4.340 0.000 0.000 0.200 8 Q C 0.402 176.431 176.000 0.049 0.000 0.964 8 Q CA 1.225 57.054 55.803 0.045 0.000 0.855 8 Q CB 0.097 28.856 28.738 0.036 0.000 0.918 8 Q HN 0.425 nan 8.270 nan 0.000 0.444 9 R N -0.206 120.315 120.500 0.035 0.000 2.698 9 R HA 0.614 4.954 4.340 0.000 0.000 0.275 9 R C -1.236 175.076 176.300 0.020 0.000 1.001 9 R CA -0.499 55.623 56.100 0.035 0.000 0.896 9 R CB 1.967 32.285 30.300 0.031 0.000 1.218 9 R HN -0.057 nan 8.270 nan 0.000 0.462 10 I N 1.069 121.651 120.570 0.020 0.000 2.571 10 I HA 0.300 4.470 4.170 0.000 0.000 0.289 10 I C -0.773 175.349 176.117 0.009 0.000 1.115 10 I CA -0.587 60.715 61.300 0.002 0.000 1.045 10 I CB 2.835 40.822 38.000 -0.022 0.000 1.238 10 I HN 0.504 nan 8.210 nan 0.000 0.424 11 T N 5.656 120.212 114.554 0.003 0.000 2.807 11 T HA 0.541 4.891 4.350 0.000 0.000 0.279 11 T C -0.483 174.215 174.700 -0.004 0.000 0.993 11 T CA -0.811 61.292 62.100 0.005 0.000 0.970 11 T CB 1.452 70.324 68.868 0.007 0.000 0.950 11 T HN 0.306 nan 8.240 nan 0.000 0.441 12 K N 2.069 122.466 120.400 -0.004 0.000 2.482 12 K HA 0.471 4.791 4.320 0.000 0.000 0.257 12 K C -0.656 175.940 176.600 -0.007 0.000 0.969 12 K CA -0.951 55.329 56.287 -0.012 0.000 0.842 12 K CB 2.193 34.679 32.500 -0.023 0.000 1.359 12 K HN 0.448 nan 8.250 nan 0.000 0.441 13 E N 1.133 121.327 120.200 -0.011 0.000 2.313 13 E HA 0.181 4.531 4.350 0.000 0.000 0.272 13 E C -0.438 176.155 176.600 -0.012 0.000 1.038 13 E CA -0.313 56.082 56.400 -0.009 0.000 0.863 13 E CB 0.726 30.420 29.700 -0.010 0.000 1.060 13 E HN 0.344 nan 8.360 nan 0.000 0.402 14 T N 1.273 115.822 114.554 -0.009 0.000 2.891 14 T HA 0.237 4.587 4.350 0.000 0.000 0.296 14 T C 1.152 175.841 174.700 -0.018 0.000 1.025 14 T CA 1.581 63.674 62.100 -0.011 0.000 1.149 14 T CB 0.056 68.919 68.868 -0.007 0.000 1.007 14 T HN 0.696 nan 8.240 nan 0.000 0.528 15 G N 3.170 111.955 108.800 -0.024 0.000 2.232 15 G HA2 -0.164 3.797 3.960 0.000 0.000 0.226 15 G HA3 -0.164 3.797 3.960 0.000 0.000 0.226 15 G C 0.082 174.961 174.900 -0.034 0.000 0.996 15 G CA -0.049 45.033 45.100 -0.029 0.000 0.626 15 G HN 0.659 nan 8.290 nan 0.000 0.509 16 E N 0.332 120.512 120.200 -0.034 0.000 2.602 16 E HA 0.658 5.008 4.350 0.000 0.000 0.255 16 E C -0.090 176.479 176.600 -0.052 0.000 1.268 16 E CA -0.087 56.290 56.400 -0.039 0.000 1.007 16 E CB 0.919 30.599 29.700 -0.034 0.000 1.208 16 E HN 0.207 nan 8.360 nan 0.000 0.584 17 S N -0.081 115.585 115.700 -0.057 0.000 2.648 17 S HA 0.598 5.068 4.470 0.000 0.000 0.305 17 S C -0.972 173.580 174.600 -0.080 0.000 1.094 17 S CA -0.799 57.357 58.200 -0.073 0.000 0.983 17 S CB 1.031 64.189 63.200 -0.070 0.000 1.101 17 S HN 0.400 nan 8.310 nan 0.000 0.514 18 L N -0.929 120.230 121.223 -0.106 0.000 2.376 18 L HA 0.966 5.306 4.340 0.000 0.000 0.258 18 L C -0.826 175.951 176.870 -0.155 0.000 1.013 18 L CA -0.357 54.410 54.840 -0.123 0.000 0.822 18 L CB 1.559 43.534 42.059 -0.141 0.000 1.388 18 L HN 0.526 nan 8.230 nan 0.000 0.413 19 T N 2.057 116.519 114.554 -0.152 0.000 2.916 19 T HA 0.756 5.107 4.350 0.000 0.000 0.298 19 T C -0.623 173.970 174.700 -0.178 0.000 1.031 19 T CA -0.158 61.837 62.100 -0.175 0.000 0.993 19 T CB 1.322 70.120 68.868 -0.117 0.000 1.045 19 T HN 0.613 nan 8.240 nan 0.000 0.454 20 I N 2.741 123.159 120.570 -0.252 0.000 2.509 20 I HA 0.504 4.674 4.170 0.000 0.000 0.293 20 I C -0.341 175.728 176.117 -0.080 0.000 1.020 20 I CA -0.907 60.286 61.300 -0.178 0.000 1.088 20 I CB 2.164 40.015 38.000 -0.248 0.000 1.267 20 I HN 0.478 nan 8.210 nan 0.000 0.430 21 N N 3.731 122.447 118.700 0.028 0.000 2.314 21 N HA 0.599 5.339 4.740 0.000 0.000 0.304 21 N C -1.667 173.856 175.510 0.022 0.000 1.073 21 N CA -0.210 52.864 53.050 0.040 0.000 0.822 21 N CB 1.625 40.115 38.487 0.004 0.000 1.280 21 N HN 0.572 nan 8.380 nan 0.000 0.489 22 c N 2.076 120.584 118.600 -0.153 0.000 2.441 22 c HA 0.681 5.251 4.570 0.000 0.000 0.318 22 c C -0.779 173.188 174.090 -0.205 0.000 1.222 22 c CA -0.779 55.350 56.329 -0.334 0.000 1.474 22 c CB 0.743 42.698 42.510 -0.924 0.000 2.125 22 c HN 0.516 nan 8.230 nan 0.000 0.479 23 V N 5.400 125.271 119.914 -0.072 0.000 2.588 23 V HA 0.614 4.734 4.120 0.000 0.000 0.304 23 V C -0.624 175.493 176.094 0.038 0.000 1.042 23 V CA -0.257 62.052 62.300 0.014 0.000 0.877 23 V CB 2.027 33.860 31.823 0.017 0.000 0.996 23 V HN 0.676 nan 8.190 nan 0.000 0.425 24 V N 8.439 128.400 119.914 0.078 0.000 2.389 24 V HA 0.458 4.578 4.120 0.000 0.000 0.264 24 V C 0.602 176.720 176.094 0.040 0.000 1.049 24 V CA -0.535 61.805 62.300 0.067 0.000 0.932 24 V CB 0.960 32.830 31.823 0.079 0.000 1.011 24 V HN 0.761 nan 8.190 nan 0.000 0.475 25 R N 4.065 124.581 120.500 0.028 0.000 3.235 25 R HA 0.342 4.682 4.340 0.000 0.000 0.232 25 R C -0.483 175.825 176.300 0.013 0.000 1.475 25 R CA -0.044 56.067 56.100 0.019 0.000 1.405 25 R CB -0.150 30.159 30.300 0.015 0.000 1.266 25 R HN 0.716 nan 8.270 nan 0.000 0.650 26 D N 0.025 120.433 120.400 0.012 0.000 2.966 26 D HA 0.014 4.655 4.640 0.000 0.000 0.222 26 D C 0.567 176.869 176.300 0.002 0.000 1.292 26 D CA -0.140 53.862 54.000 0.004 0.000 0.907 26 D CB 1.682 42.482 40.800 0.000 0.000 1.621 26 D HN 0.228 nan 8.370 nan 0.000 0.557 27 S N 3.049 118.748 115.700 -0.002 0.000 2.489 27 S HA 0.011 4.481 4.470 0.000 0.000 0.228 27 S C 1.423 176.019 174.600 -0.006 0.000 0.995 27 S CA 0.341 58.540 58.200 -0.002 0.000 0.934 27 S CB 0.355 63.553 63.200 -0.003 0.000 0.771 27 S HN 0.460 nan 8.310 nan 0.000 0.522 28 R N 0.071 120.564 120.500 -0.012 0.000 2.087 28 R HA 0.314 4.655 4.340 0.000 0.000 0.213 28 R C 0.462 176.753 176.300 -0.016 0.000 1.137 28 R CA 0.563 56.651 56.100 -0.019 0.000 1.022 28 R CB -0.518 29.763 30.300 -0.032 0.000 0.920 28 R HN 0.296 nan 8.270 nan 0.000 0.451 29 c N 2.489 121.080 118.600 -0.015 0.000 2.605 29 c HA 0.353 4.923 4.570 0.000 0.000 0.404 29 c C 0.968 175.060 174.090 0.004 0.000 1.284 29 c CA -1.263 55.062 56.329 -0.006 0.000 2.199 29 c CB 0.706 43.212 42.510 -0.008 0.000 2.647 29 c HN 0.270 nan 8.230 nan 0.000 0.604 30 V N 1.940 121.861 119.914 0.012 0.000 3.134 30 V HA 0.667 4.787 4.120 0.000 0.000 0.313 30 V C -0.436 175.650 176.094 -0.013 0.000 1.069 30 V CA -0.787 61.514 62.300 0.002 0.000 1.048 30 V CB 1.205 33.029 31.823 0.001 0.000 1.119 30 V HN 0.640 nan 8.190 nan 0.000 0.461 31 L N 2.264 123.471 121.223 -0.027 0.000 2.280 31 L HA 0.563 4.903 4.340 0.000 0.000 0.287 31 L C 0.888 177.697 176.870 -0.101 0.000 1.023 31 L CA 0.840 55.638 54.840 -0.070 0.000 0.819 31 L CB 1.239 43.272 42.059 -0.043 0.000 1.212 31 L HN 0.878 nan 8.230 nan 0.000 0.420 32 S N 1.741 117.355 115.700 -0.143 0.000 2.398 32 S HA 0.197 4.667 4.470 0.000 0.000 0.220 32 S C 0.631 175.105 174.600 -0.210 0.000 1.046 32 S CA 0.763 58.876 58.200 -0.144 0.000 0.953 32 S CB 0.182 63.305 63.200 -0.129 0.000 0.856 32 S HN 0.788 nan 8.310 nan 0.000 0.506 33 T N -1.188 113.165 114.554 -0.336 0.000 2.648 33 T HA 0.622 4.972 4.350 0.000 0.000 0.304 33 T C -1.486 172.707 174.700 -0.845 0.000 1.312 33 T CA -0.007 61.804 62.100 -0.482 0.000 1.023 33 T CB 1.293 69.902 68.868 -0.431 0.000 1.612 33 T HN 0.421 nan 8.240 nan 0.000 0.487 34 G N -0.331 107.818 108.800 -1.084 0.000 2.660 34 G HA2 0.677 4.637 3.960 0.000 0.000 0.290 34 G HA3 0.677 4.637 3.960 0.000 0.000 0.290 34 G C -2.419 171.816 174.900 -1.109 0.000 1.432 34 G CA -0.565 43.669 45.100 -1.443 0.000 0.807 34 G HN 0.620 nan 8.290 nan 0.000 0.485 35 Y N -1.561 118.523 120.300 -0.359 0.000 2.576 35 Y HA 0.728 5.278 4.550 0.000 0.000 0.346 35 Y C -0.954 174.639 175.900 -0.513 0.000 1.018 35 Y CA -0.849 57.081 58.100 -0.284 0.000 1.050 35 Y CB 2.502 40.823 38.460 -0.232 0.000 1.280 35 Y HN 0.603 nan 8.280 nan 0.000 0.474 36 W N 0.872 122.090 121.300 -0.136 0.000 2.915 36 W HA 0.670 5.330 4.660 0.000 0.000 0.337 36 W C -1.733 174.479 176.519 -0.511 0.000 1.102 36 W CA -0.836 56.434 57.345 -0.125 0.000 1.224 36 W CB 1.431 30.898 29.460 0.012 0.000 1.416 36 W HN 0.291 nan 8.180 nan 0.000 0.503 37 Y N 1.070 121.608 120.300 0.397 0.000 2.512 37 Y HA 0.579 5.129 4.550 0.000 0.000 0.348 37 Y C -0.174 175.772 175.900 0.077 0.000 0.990 37 Y CA -1.560 56.654 58.100 0.189 0.000 1.033 37 Y CB 2.257 40.799 38.460 0.136 0.000 1.259 37 Y HN 0.267 nan 8.280 nan 0.000 0.461 38 R N 2.520 123.045 120.500 0.040 0.000 2.480 38 R HA 0.429 4.769 4.340 0.000 0.000 0.306 38 R C -1.348 174.862 176.300 -0.151 0.000 0.958 38 R CA -0.915 55.003 56.100 -0.303 0.000 0.861 38 R CB 1.274 31.246 30.300 -0.548 0.000 1.171 38 R HN 0.766 nan 8.270 nan 0.000 0.445 39 K N 6.097 126.400 120.400 -0.162 0.000 2.264 39 K HA 0.349 4.669 4.320 0.000 0.000 0.277 39 K C -2.355 174.184 176.600 -0.101 0.000 1.067 39 K CA -1.989 54.240 56.287 -0.097 0.000 0.900 39 K CB 1.227 33.685 32.500 -0.070 0.000 1.124 39 K HN 0.313 nan 8.250 nan 0.000 0.469 40 P HA 0.062 nan 4.420 nan 0.000 0.268 40 P C -2.568 174.716 177.300 -0.026 0.000 1.208 40 P CA -1.032 62.041 63.100 -0.043 0.000 0.777 40 P CB 0.013 31.700 31.700 -0.022 0.000 0.875 41 P HA 0.043 nan 4.420 nan 0.000 0.265 41 P C 0.940 178.239 177.300 -0.002 0.000 1.193 41 P CA 1.314 64.415 63.100 0.001 0.000 0.765 41 P CB 0.011 31.719 31.700 0.013 0.000 0.823 42 G N 1.506 110.304 108.800 -0.003 0.000 2.179 42 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 42 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 42 G C 0.287 175.181 174.900 -0.009 0.000 0.977 42 G CA 0.400 45.498 45.100 -0.004 0.000 0.641 42 G HN 0.877 nan 8.290 nan 0.000 0.533 43 S N -1.811 113.880 115.700 -0.015 0.000 2.671 43 S HA 0.780 5.250 4.470 0.000 0.000 0.299 43 S C 0.810 175.393 174.600 -0.027 0.000 1.116 43 S CA -0.246 57.942 58.200 -0.019 0.000 0.912 43 S CB 1.953 65.141 63.200 -0.019 0.000 1.130 43 S HN 0.210 nan 8.310 nan 0.000 0.501 44 R N 0.036 120.517 120.500 -0.031 0.000 2.254 44 R HA 0.275 4.615 4.340 0.000 0.000 0.195 44 R C -0.414 175.852 176.300 -0.055 0.000 0.957 44 R CA 0.101 56.175 56.100 -0.042 0.000 1.024 44 R CB -0.021 30.255 30.300 -0.040 0.000 0.952 44 R HN 0.540 nan 8.270 nan 0.000 0.484 45 N N 2.298 120.969 118.700 -0.047 0.000 2.426 45 N HA 0.034 4.774 4.740 0.000 0.000 0.275 45 N C -0.767 174.715 175.510 -0.048 0.000 1.019 45 N CA -0.152 52.868 53.050 -0.051 0.000 0.941 45 N CB 1.439 39.905 38.487 -0.035 0.000 1.123 45 N HN 0.232 nan 8.380 nan 0.000 0.486 46 E N 0.753 120.916 120.200 -0.061 0.000 2.242 46 E HA 0.456 4.806 4.350 0.000 0.000 0.275 46 E C -0.973 175.653 176.600 0.043 0.000 1.002 46 E CA -0.621 55.766 56.400 -0.022 0.000 0.841 46 E CB 1.480 31.154 29.700 -0.043 0.000 1.109 46 E HN 0.404 nan 8.360 nan 0.000 0.394 47 E N 1.679 121.946 120.200 0.113 0.000 2.343 47 E HA 0.317 4.667 4.350 0.000 0.000 0.270 47 E C -1.017 175.714 176.600 0.218 0.000 0.895 47 E CA -1.085 55.402 56.400 0.145 0.000 0.767 47 E CB 2.035 31.773 29.700 0.062 0.000 1.248 47 E HN 0.418 nan 8.360 nan 0.000 0.440 48 S N 1.373 117.194 115.700 0.202 0.000 2.568 48 S HA 0.139 4.609 4.470 0.000 0.000 0.282 48 S C -0.097 174.469 174.600 -0.057 0.000 1.338 48 S CA -0.074 58.131 58.200 0.008 0.000 1.045 48 S CB 0.160 63.350 63.200 -0.016 0.000 0.873 48 S HN 0.271 nan 8.310 nan 0.000 0.516 49 I N 2.579 123.068 120.570 -0.135 0.000 2.498 49 I HA 0.492 4.662 4.170 0.000 0.000 0.290 49 I C 0.294 176.303 176.117 -0.180 0.000 1.032 49 I CA -0.313 60.828 61.300 -0.265 0.000 1.073 49 I CB 1.526 39.340 38.000 -0.310 0.000 1.251 49 I HN 0.791 nan 8.210 nan 0.000 0.426 50 S N 3.030 118.623 115.700 -0.178 0.000 2.720 50 S HA 0.467 4.937 4.470 0.000 0.000 0.287 50 S C -0.950 173.671 174.600 0.034 0.000 1.168 50 S CA -0.956 57.234 58.200 -0.016 0.000 0.832 50 S CB 1.649 64.884 63.200 0.059 0.000 1.166 50 S HN 0.489 nan 8.310 nan 0.000 0.493 51 D N -0.107 120.343 120.400 0.083 0.000 2.531 51 D HA 0.446 5.086 4.640 0.000 0.000 0.239 51 D C 0.253 176.622 176.300 0.116 0.000 1.144 51 D CA 2.251 56.313 54.000 0.103 0.000 0.869 51 D CB -0.139 40.707 40.800 0.077 0.000 1.160 51 D HN 1.107 nan 8.370 nan 0.000 0.484 52 G N 1.516 110.404 108.800 0.146 0.000 2.282 52 G HA2 0.533 4.493 3.960 0.000 0.000 0.274 52 G HA3 0.533 4.493 3.960 0.000 0.000 0.274 52 G C 0.282 175.249 174.900 0.112 0.000 1.718 52 G CA -0.221 44.948 45.100 0.115 0.000 0.927 52 G HN 1.019 nan 8.290 nan 0.000 0.733 53 G N 1.610 110.436 108.800 0.044 0.000 2.565 53 G HA2 -0.303 3.657 3.960 0.000 0.000 0.295 53 G HA3 -0.303 3.657 3.960 0.000 0.000 0.295 53 G C 1.277 176.138 174.900 -0.064 0.000 1.165 53 G CA 1.059 46.154 45.100 -0.007 0.000 0.977 53 G HN 1.255 nan 8.290 nan 0.000 0.546 54 R N -0.197 120.195 120.500 -0.180 0.000 2.280 54 R HA 0.136 4.476 4.340 0.000 0.000 0.207 54 R C 0.342 176.457 176.300 -0.309 0.000 1.043 54 R CA 0.630 56.559 56.100 -0.285 0.000 1.006 54 R CB -0.038 30.013 30.300 -0.415 0.000 0.885 54 R HN 0.472 nan 8.270 nan 0.000 0.467 55 Y N 0.161 120.443 120.300 -0.029 0.000 2.341 55 Y HA 0.294 4.844 4.550 0.000 0.000 0.340 55 Y C -0.142 175.727 175.900 -0.052 0.000 0.997 55 Y CA -0.927 57.142 58.100 -0.052 0.000 1.149 55 Y CB 1.585 40.029 38.460 -0.026 0.000 1.171 55 Y HN -0.314 nan 8.280 nan 0.000 0.494 56 V N 4.197 124.152 119.914 0.069 0.000 2.443 56 V HA 0.276 4.396 4.120 0.000 0.000 0.293 56 V C -0.478 175.613 176.094 -0.005 0.000 1.021 56 V CA -1.091 61.223 62.300 0.023 0.000 0.848 56 V CB 1.349 33.167 31.823 -0.007 0.000 0.998 56 V HN 0.751 nan 8.190 nan 0.000 0.424 57 E N 2.329 122.547 120.200 0.030 0.000 2.204 57 E HA 0.676 5.026 4.350 0.000 0.000 0.276 57 E C -0.710 175.937 176.600 0.078 0.000 0.974 57 E CA -0.493 55.945 56.400 0.063 0.000 0.815 57 E CB 2.013 31.791 29.700 0.132 0.000 1.119 57 E HN 0.643 nan 8.360 nan 0.000 0.393 58 T N 1.384 116.009 114.554 0.118 0.000 2.881 58 T HA 0.363 4.713 4.350 0.000 0.000 0.290 58 T C -0.851 173.952 174.700 0.171 0.000 1.000 58 T CA -0.614 61.549 62.100 0.105 0.000 0.978 58 T CB 1.333 70.243 68.868 0.070 0.000 0.997 58 T HN 0.112 nan 8.240 nan 0.000 0.443 59 V N 3.799 123.783 119.914 0.115 0.000 2.448 59 V HA 0.532 4.652 4.120 0.000 0.000 0.295 59 V C -0.182 175.957 176.094 0.074 0.000 1.025 59 V CA -0.939 61.428 62.300 0.110 0.000 0.859 59 V CB 1.737 33.565 31.823 0.007 0.000 0.988 59 V HN 0.801 nan 8.190 nan 0.000 0.431 60 N N 4.038 122.795 118.700 0.094 0.000 2.706 60 N HA 0.319 5.059 4.740 0.000 0.000 0.240 60 N C 1.039 176.579 175.510 0.049 0.000 1.039 60 N CA -0.394 52.693 53.050 0.062 0.000 0.888 60 N CB 1.052 39.578 38.487 0.066 0.000 1.128 60 N HN 0.544 nan 8.380 nan 0.000 0.512 61 R N 1.265 121.777 120.500 0.020 0.000 2.081 61 R HA -0.068 4.272 4.340 0.000 0.000 0.235 61 R C 1.845 178.154 176.300 0.014 0.000 1.131 61 R CA 1.731 57.835 56.100 0.006 0.000 0.960 61 R CB -0.157 30.135 30.300 -0.013 0.000 0.856 61 R HN 0.471 nan 8.270 nan 0.000 0.436 62 G N -0.090 108.720 108.800 0.016 0.000 2.422 62 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 62 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 62 G C 1.245 176.158 174.900 0.021 0.000 1.146 62 G CA 0.756 45.864 45.100 0.015 0.000 0.769 62 G HN 0.250 nan 8.290 nan 0.000 0.547 63 S N 0.090 115.808 115.700 0.030 0.000 2.575 63 S HA 0.160 4.630 4.470 0.000 0.000 0.215 63 S C 0.770 175.399 174.600 0.047 0.000 0.966 63 S CA 0.054 58.275 58.200 0.035 0.000 0.911 63 S CB 0.086 63.310 63.200 0.039 0.000 0.780 63 S HN 0.532 nan 8.310 nan 0.000 0.514 64 K N 1.742 122.174 120.400 0.054 0.000 3.096 64 K HA -0.148 4.172 4.320 0.000 0.000 0.266 64 K C -0.223 176.456 176.600 0.132 0.000 1.043 64 K CA 0.641 56.972 56.287 0.074 0.000 0.758 64 K CB -2.215 30.316 32.500 0.052 0.000 1.260 64 K HN 0.578 nan 8.250 nan 0.000 0.481 65 S N 0.237 116.031 115.700 0.156 0.000 2.599 65 S HA 0.892 5.362 4.470 0.000 0.000 0.294 65 S C -0.402 174.409 174.600 0.352 0.000 1.094 65 S CA -0.972 57.348 58.200 0.199 0.000 0.931 65 S CB 1.958 65.217 63.200 0.099 0.000 1.093 65 S HN 0.456 nan 8.310 nan 0.000 0.488 66 F N -1.527 118.475 119.950 0.086 0.000 2.654 66 F HA 0.861 5.388 4.527 0.000 0.000 0.308 66 F C -0.942 175.054 175.800 0.326 0.000 1.108 66 F CA -0.849 57.242 58.000 0.153 0.000 0.957 66 F CB 1.365 40.428 39.000 0.105 0.000 1.309 66 F HN 0.594 nan 8.300 nan 0.000 0.446 67 S N 2.003 117.955 115.700 0.419 0.000 2.546 67 S HA 0.728 5.198 4.470 0.000 0.000 0.274 67 S C -1.913 172.670 174.600 -0.029 0.000 1.121 67 S CA -0.674 57.635 58.200 0.181 0.000 0.887 67 S CB 2.112 65.340 63.200 0.046 0.000 1.094 67 S HN 0.835 nan 8.310 nan 0.000 0.474 68 L N 2.703 123.583 121.223 -0.571 0.000 2.356 68 L HA 0.664 5.004 4.340 0.000 0.000 0.277 68 L C -0.421 176.178 176.870 -0.451 0.000 0.996 68 L CA -0.351 54.031 54.840 -0.762 0.000 0.822 68 L CB 1.273 42.335 42.059 -1.662 0.000 1.256 68 L HN 0.730 nan 8.230 nan 0.000 0.413 69 R N 5.581 125.929 120.500 -0.254 0.000 2.393 69 R HA 0.721 5.061 4.340 0.000 0.000 0.310 69 R C -1.452 174.772 176.300 -0.126 0.000 0.968 69 R CA -0.578 55.417 56.100 -0.175 0.000 0.867 69 R CB 1.023 31.257 30.300 -0.110 0.000 1.124 69 R HN 0.781 nan 8.270 nan 0.000 0.450 70 I N 4.020 124.507 120.570 -0.139 0.000 2.418 70 I HA 0.315 4.485 4.170 0.000 0.000 0.287 70 I C -0.481 175.553 176.117 -0.139 0.000 1.008 70 I CA -1.076 60.147 61.300 -0.127 0.000 1.104 70 I CB 1.758 39.696 38.000 -0.104 0.000 1.264 70 I HN 0.538 nan 8.210 nan 0.000 0.438 71 N N 4.687 123.296 118.700 -0.152 0.000 2.482 71 N HA 0.219 4.959 4.740 0.000 0.000 0.279 71 N C -0.377 175.059 175.510 -0.124 0.000 1.182 71 N CA -0.277 52.701 53.050 -0.119 0.000 0.969 71 N CB 1.004 39.430 38.487 -0.101 0.000 1.201 71 N HN 0.541 nan 8.380 nan 0.000 0.523 72 D N 0.303 120.650 120.400 -0.089 0.000 2.699 72 D HA -0.180 4.460 4.640 0.000 0.000 0.239 72 D C -0.181 176.073 176.300 -0.075 0.000 1.136 72 D CA 0.541 54.495 54.000 -0.076 0.000 0.668 72 D CB -1.216 39.536 40.800 -0.079 0.000 1.060 72 D HN 0.401 nan 8.370 nan 0.000 0.429 73 L N 0.153 121.337 121.223 -0.066 0.000 2.506 73 L HA 0.127 4.467 4.340 0.000 0.000 0.281 73 L C 1.631 178.484 176.870 -0.028 0.000 1.228 73 L CA 0.908 55.719 54.840 -0.048 0.000 0.850 73 L CB 0.428 42.464 42.059 -0.039 0.000 1.110 73 L HN 0.274 nan 8.230 nan 0.000 0.496 74 T N -2.126 112.422 114.554 -0.011 0.000 2.838 74 T HA 0.326 4.676 4.350 0.000 0.000 0.292 74 T C 0.952 175.664 174.700 0.020 0.000 1.113 74 T CA -0.253 61.848 62.100 0.001 0.000 1.008 74 T CB 1.327 70.194 68.868 -0.002 0.000 1.259 74 T HN 0.352 nan 8.240 nan 0.000 0.520 75 V N -0.019 119.907 119.914 0.020 0.000 2.380 75 V HA -0.146 3.974 4.120 0.000 0.000 0.251 75 V C 2.226 178.346 176.094 0.043 0.000 1.063 75 V CA 1.725 64.043 62.300 0.029 0.000 1.055 75 V CB -1.335 30.500 31.823 0.022 0.000 0.657 75 V HN 0.916 nan 8.190 nan 0.000 0.455 76 K N 0.348 120.772 120.400 0.041 0.000 2.360 76 K HA -0.126 4.194 4.320 0.000 0.000 0.201 76 K C 1.556 178.209 176.600 0.088 0.000 1.046 76 K CA 1.443 57.762 56.287 0.053 0.000 0.940 76 K CB -0.312 32.215 32.500 0.045 0.000 0.748 76 K HN 0.596 nan 8.250 nan 0.000 0.465 77 D N 0.546 121.010 120.400 0.106 0.000 2.340 77 D HA 0.014 4.654 4.640 0.000 0.000 0.220 77 D C 0.126 176.574 176.300 0.247 0.000 1.039 77 D CA 0.345 54.461 54.000 0.193 0.000 0.866 77 D CB 0.295 41.185 40.800 0.150 0.000 0.913 77 D HN -0.033 nan 8.370 nan 0.000 0.523 78 S N -0.011 115.780 115.700 0.151 0.000 2.579 78 S HA 0.484 4.954 4.470 0.000 0.000 0.275 78 S C 0.787 175.464 174.600 0.129 0.000 1.345 78 S CA 0.158 58.445 58.200 0.145 0.000 1.031 78 S CB 1.493 64.741 63.200 0.081 0.000 0.892 78 S HN 0.446 nan 8.310 nan 0.000 0.529 79 G N 0.965 109.845 108.800 0.133 0.000 2.362 79 G HA2 0.275 4.235 3.960 0.000 0.000 0.288 79 G HA3 0.275 4.235 3.960 0.000 0.000 0.288 79 G C -1.379 173.559 174.900 0.062 0.000 1.305 79 G CA -0.923 44.189 45.100 0.020 0.000 0.910 79 G HN 0.656 nan 8.290 nan 0.000 0.518 80 T N 0.860 115.396 114.554 -0.029 0.000 2.771 80 T HA 0.625 4.975 4.350 0.000 0.000 0.281 80 T C -1.159 173.532 174.700 -0.014 0.000 0.982 80 T CA 0.017 62.151 62.100 0.057 0.000 0.978 80 T CB 0.964 69.856 68.868 0.040 0.000 0.930 80 T HN 0.395 nan 8.240 nan 0.000 0.447 81 Y N 2.025 122.406 120.300 0.135 0.000 2.360 81 Y HA 0.604 5.154 4.550 0.000 0.000 0.337 81 Y C 0.936 176.998 175.900 0.270 0.000 1.039 81 Y CA -0.993 57.238 58.100 0.219 0.000 1.109 81 Y CB 1.342 39.931 38.460 0.216 0.000 1.201 81 Y HN 0.337 nan 8.280 nan 0.000 0.458 82 R N 1.639 122.420 120.500 0.468 0.000 2.744 82 R HA 0.686 5.026 4.340 0.000 0.000 0.279 82 R C -1.201 175.335 176.300 0.393 0.000 0.977 82 R CA -0.855 55.482 56.100 0.394 0.000 0.906 82 R CB 1.759 32.237 30.300 0.297 0.000 1.197 82 R HN 0.882 nan 8.270 nan 0.000 0.463 83 c N -0.036 118.586 118.600 0.038 0.000 2.358 83 c HA 0.740 5.310 4.570 0.000 0.000 0.354 83 c C -0.183 173.925 174.090 0.030 0.000 1.183 83 c CA -0.909 55.156 56.329 -0.441 0.000 2.150 83 c CB 0.835 42.586 42.510 -1.266 0.000 2.361 83 c HN 0.824 nan 8.230 nan 0.000 0.535 84 K N 2.218 122.667 120.400 0.082 0.000 2.565 84 K HA 0.556 4.876 4.320 0.000 0.000 0.249 84 K C -2.926 173.695 176.600 0.035 0.000 0.958 84 K CA -1.101 55.208 56.287 0.036 0.000 0.806 84 K CB 2.301 34.810 32.500 0.015 0.000 1.194 84 K HN 0.612 nan 8.250 nan 0.000 0.434 85 P HA 0.135 nan 4.420 nan 0.000 0.276 85 P C -1.320 175.872 177.300 -0.180 0.000 1.244 85 P CA -0.262 62.693 63.100 -0.243 0.000 0.801 85 P CB 1.063 32.724 31.700 -0.065 0.000 1.006 86 E N 0.256 120.293 120.200 -0.273 0.000 2.191 86 E HA 0.391 4.742 4.350 0.000 0.000 0.263 86 E C -1.283 175.235 176.600 -0.137 0.000 0.881 86 E CA -0.648 55.675 56.400 -0.129 0.000 0.757 86 E CB 0.943 30.590 29.700 -0.089 0.000 1.147 86 E HN 0.203 nan 8.360 nan 0.000 0.414 87 S N 4.942 120.604 115.700 -0.063 0.000 2.653 87 S HA 0.407 4.877 4.470 0.000 0.000 0.272 87 S C -0.618 173.971 174.600 -0.017 0.000 1.221 87 S CA -0.719 57.469 58.200 -0.020 0.000 1.149 87 S CB 0.250 63.471 63.200 0.035 0.000 1.029 87 S HN 0.502 nan 8.310 nan 0.000 0.481 88 R N 2.565 123.001 120.500 -0.106 0.000 2.528 88 R HA 0.587 4.927 4.340 0.000 0.000 0.271 88 R C -1.002 175.213 176.300 -0.142 0.000 1.056 88 R CA -0.483 55.446 56.100 -0.285 0.000 1.117 88 R CB 0.740 30.911 30.300 -0.215 0.000 1.085 88 R HN 0.719 nan 8.270 nan 0.000 0.530 89 Y N -3.208 117.078 120.300 -0.024 0.000 2.638 89 Y HA 0.467 5.017 4.550 0.000 0.000 0.335 89 Y C 0.550 176.449 175.900 -0.002 0.000 1.155 89 Y CA -1.164 56.922 58.100 -0.024 0.000 1.046 89 Y CB 0.658 39.090 38.460 -0.047 0.000 1.303 89 Y HN 0.576 nan 8.280 nan 0.000 0.460 90 G N 0.774 109.681 108.800 0.179 0.000 2.499 90 G HA2 0.192 4.152 3.960 0.000 0.000 0.213 90 G HA3 0.192 4.152 3.960 0.000 0.000 0.213 90 G C 0.159 175.166 174.900 0.178 0.000 1.230 90 G CA 0.555 45.725 45.100 0.115 0.000 0.813 90 G HN 0.832 nan 8.290 nan 0.000 0.542 91 S N -1.216 114.597 115.700 0.188 0.000 2.687 91 S HA 0.496 4.966 4.470 0.000 0.000 0.283 91 S C -0.538 174.223 174.600 0.270 0.000 1.170 91 S CA -0.875 57.443 58.200 0.197 0.000 1.008 91 S CB 1.342 64.611 63.200 0.116 0.000 1.026 91 S HN 0.301 nan 8.310 nan 0.000 0.541 92 Y N 1.509 121.865 120.300 0.092 0.000 2.526 92 Y HA 0.281 4.831 4.550 0.000 0.000 0.330 92 Y C -0.081 175.671 175.900 -0.246 0.000 1.156 92 Y CA 0.367 58.452 58.100 -0.024 0.000 1.419 92 Y CB 0.390 38.851 38.460 0.003 0.000 1.250 92 Y HN 0.766 nan 8.280 nan 0.000 0.540 93 D N 4.943 124.629 120.400 -1.191 0.000 2.505 93 D HA 0.332 4.972 4.640 0.000 0.000 0.250 93 D C 0.279 175.869 176.300 -1.183 0.000 1.164 93 D CA 0.024 53.447 54.000 -0.962 0.000 0.870 93 D CB 1.653 42.001 40.800 -0.752 0.000 1.160 93 D HN 0.747 nan 8.370 nan 0.000 0.549 94 A N 3.263 125.587 122.820 -0.827 0.000 1.972 94 A HA -0.085 4.235 4.320 0.000 0.000 0.219 94 A C 2.053 179.441 177.584 -0.327 0.000 1.169 94 A CA 1.324 53.038 52.037 -0.538 0.000 0.635 94 A CB -0.229 18.709 19.000 -0.103 0.000 0.810 94 A HN 0.488 nan 8.150 nan 0.000 0.446 95 V N -0.769 118.974 119.914 -0.285 0.000 2.261 95 V HA -0.323 3.797 4.120 0.000 0.000 0.246 95 V C 2.588 178.574 176.094 -0.181 0.000 1.047 95 V CA 2.150 64.340 62.300 -0.182 0.000 1.015 95 V CB -1.243 30.494 31.823 -0.144 0.000 0.642 95 V HN 0.703 nan 8.190 nan 0.000 0.446 96 c N 0.390 118.828 118.600 -0.270 0.000 2.450 96 c HA 0.092 4.662 4.570 0.000 0.000 0.279 96 c C 3.098 177.143 174.090 -0.075 0.000 1.335 96 c CA 0.222 56.455 56.329 -0.161 0.000 1.749 96 c CB -1.405 41.016 42.510 -0.149 0.000 1.963 96 c HN 0.616 nan 8.230 nan 0.000 0.501 97 A N 1.172 123.832 122.820 -0.267 0.000 1.883 97 A HA -0.037 4.283 4.320 0.000 0.000 0.217 97 A C 2.393 179.992 177.584 0.024 0.000 1.186 97 A CA 2.271 54.296 52.037 -0.020 0.000 0.624 97 A CB -0.963 17.962 19.000 -0.126 0.000 0.822 97 A HN 0.585 nan 8.150 nan 0.000 0.444 98 A N -0.867 121.934 122.820 -0.031 0.000 1.969 98 A HA 0.014 4.335 4.320 0.000 0.000 0.218 98 A C 2.067 179.649 177.584 -0.005 0.000 1.169 98 A CA 1.607 53.642 52.037 -0.003 0.000 0.635 98 A CB -0.539 18.454 19.000 -0.012 0.000 0.810 98 A HN 0.681 nan 8.150 nan 0.000 0.445 99 L N 0.662 121.878 121.223 -0.012 0.000 2.127 99 L HA -0.159 4.181 4.340 0.000 0.000 0.211 99 L C 1.532 178.390 176.870 -0.021 0.000 1.089 99 L CA 2.269 57.102 54.840 -0.011 0.000 0.757 99 L CB -0.976 41.080 42.059 -0.005 0.000 0.899 99 L HN 0.450 nan 8.230 nan 0.000 0.434 100 N N -0.512 118.190 118.700 0.003 0.000 2.520 100 N HA -0.122 4.618 4.740 0.000 0.000 0.185 100 N C 0.588 176.056 175.510 -0.069 0.000 1.068 100 N CA 0.992 54.033 53.050 -0.014 0.000 0.911 100 N CB -0.022 38.489 38.487 0.041 0.000 0.961 100 N HN 0.409 nan 8.380 nan 0.000 0.446 101 D N -0.181 120.182 120.400 -0.061 0.000 2.369 101 D HA 0.049 4.689 4.640 0.000 0.000 0.211 101 D C -0.004 176.211 176.300 -0.141 0.000 1.077 101 D CA 0.300 54.251 54.000 -0.081 0.000 0.842 101 D CB 0.266 41.068 40.800 0.002 0.000 0.947 101 D HN 0.329 nan 8.370 nan 0.000 0.509 102 Q N -0.074 119.633 119.800 -0.154 0.000 2.230 102 Q HA 0.417 4.757 4.340 0.000 0.000 0.248 102 Q C -0.874 174.984 176.000 -0.236 0.000 0.915 102 Q CA -0.415 55.337 55.803 -0.085 0.000 0.900 102 Q CB 1.416 30.145 28.738 -0.016 0.000 1.229 102 Q HN 0.067 nan 8.270 nan 0.000 0.439 103 Y N -0.900 119.415 120.300 0.026 0.000 2.524 103 Y HA 0.482 5.032 4.550 0.000 0.000 0.344 103 Y C 0.765 176.679 175.900 0.023 0.000 1.012 103 Y CA -0.855 57.264 58.100 0.032 0.000 1.068 103 Y CB 1.485 39.955 38.460 0.017 0.000 1.249 103 Y HN 0.747 nan 8.280 nan 0.000 0.468 104 G N -0.030 108.870 108.800 0.168 0.000 2.664 104 G HA2 0.283 4.243 3.960 0.000 0.000 0.242 104 G HA3 0.283 4.243 3.960 0.000 0.000 0.242 104 G C 1.020 175.998 174.900 0.129 0.000 1.225 104 G CA -0.043 45.119 45.100 0.102 0.000 0.849 104 G HN 0.966 nan 8.290 nan 0.000 0.581 105 G N -0.834 108.020 108.800 0.090 0.000 2.679 105 G HA2 0.468 4.428 3.960 0.000 0.000 0.212 105 G HA3 0.468 4.428 3.960 0.000 0.000 0.212 105 G C 1.011 175.962 174.900 0.085 0.000 1.137 105 G CA 0.927 46.073 45.100 0.077 0.000 0.787 105 G HN 2.006 nan 8.290 nan 0.000 0.534 106 G N -2.057 106.814 108.800 0.118 0.000 2.663 106 G HA2 0.194 4.154 3.960 0.000 0.000 0.686 106 G HA3 0.194 4.154 3.960 0.000 0.000 0.686 106 G C -0.638 174.349 174.900 0.146 0.000 1.246 106 G CA -0.397 44.789 45.100 0.144 0.000 0.795 106 G HN 0.649 nan 8.290 nan 0.000 0.627 107 T N 0.624 115.294 114.554 0.193 0.000 2.881 107 T HA 0.535 4.885 4.350 0.000 0.000 0.291 107 T C 0.136 174.949 174.700 0.187 0.000 0.990 107 T CA -0.461 61.736 62.100 0.161 0.000 0.976 107 T CB 1.844 70.799 68.868 0.146 0.000 0.970 107 T HN 1.034 nan 8.240 nan 0.000 0.438 108 V N 4.383 124.373 119.914 0.127 0.000 2.389 108 V HA 0.293 4.413 4.120 0.000 0.000 0.264 108 V C 0.160 176.325 176.094 0.118 0.000 1.049 108 V CA -0.520 61.854 62.300 0.123 0.000 0.932 108 V CB 0.921 32.791 31.823 0.078 0.000 1.011 108 V HN 0.680 nan 8.190 nan 0.000 0.475 109 V N 4.674 124.691 119.914 0.171 0.000 2.394 109 V HA 0.406 4.526 4.120 0.000 0.000 0.282 109 V C 0.385 176.545 176.094 0.110 0.000 1.031 109 V CA -0.207 62.175 62.300 0.136 0.000 0.881 109 V CB 1.875 33.812 31.823 0.190 0.000 0.982 109 V HN 0.903 nan 8.190 nan 0.000 0.451 110 T N 4.804 119.398 114.554 0.066 0.000 2.772 110 T HA 0.511 4.861 4.350 0.000 0.000 0.288 110 T C -0.368 174.355 174.700 0.037 0.000 0.994 110 T CA -0.318 61.812 62.100 0.051 0.000 0.951 110 T CB 1.373 70.262 68.868 0.035 0.000 0.933 110 T HN 0.330 nan 8.240 nan 0.000 0.447 111 V N 5.161 125.099 119.914 0.040 0.000 2.384 111 V HA 0.369 4.489 4.120 0.000 0.000 0.287 111 V C 0.136 176.241 176.094 0.019 0.000 1.020 111 V CA -1.164 61.151 62.300 0.025 0.000 0.850 111 V CB 1.257 33.096 31.823 0.027 0.000 0.987 111 V HN 0.754 nan 8.190 nan 0.000 0.436 112 N N 2.902 121.609 118.700 0.012 0.000 2.525 112 N HA 0.478 5.218 4.740 0.000 0.000 0.271 112 N C 0.341 175.855 175.510 0.007 0.000 1.194 112 N CA -0.135 52.920 53.050 0.009 0.000 0.964 112 N CB 1.621 40.111 38.487 0.006 0.000 1.126 112 N HN 0.834 nan 8.380 nan 0.000 0.452 113 A N 0.854 123.678 122.820 0.007 0.000 2.448 113 A HA 0.452 4.772 4.320 0.000 0.000 0.239 113 A C 0.578 178.163 177.584 0.002 0.000 1.080 113 A CA -0.200 51.840 52.037 0.005 0.000 0.779 113 A CB -0.126 18.878 19.000 0.005 0.000 1.026 113 A HN 0.745 nan 8.150 nan 0.000 0.499 114 A N 0.155 122.975 122.820 0.000 0.000 2.346 114 A HA 0.623 4.943 4.320 0.000 0.000 0.252 114 A C 0.711 178.294 177.584 -0.001 0.000 1.089 114 A CA 0.263 52.299 52.037 -0.002 0.000 0.797 114 A CB -0.064 18.934 19.000 -0.003 0.000 1.047 114 A HN 2.152 nan 8.150 nan 0.000 0.494 115 A N 0.000 122.819 122.820 -0.002 0.000 2.254 115 A HA 0.000 4.320 4.320 0.000 0.000 0.244 115 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 115 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 115 A HN 0.000 nan 8.150 nan 0.000 0.486