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_O DATA FIRST_RESID 2 DATA SEQUENCE RVDQTPQRIT KETGESLTIN cVVRDSRcVL STGYWYRKPP GSRNEESISD DATA SEQUENCE GGRYVETVNR GSKSFSLRIN DLTVKDSGTY RcKPESRYGS YDAVcAALND DATA SEQUENCE QYGGGTVVTV NAAAHHH 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 0.000 176.318 176.300 0.030 0.000 0.893 2 R CA 0.000 56.115 56.100 0.025 0.000 0.921 2 R CB 0.000 30.313 30.300 0.021 0.000 0.687 3 V N 3.427 123.361 119.914 0.034 0.000 2.483 3 V HA 0.396 4.516 4.120 0.000 0.000 0.297 3 V C -1.097 175.011 176.094 0.023 0.000 1.027 3 V CA -0.746 61.574 62.300 0.034 0.000 0.855 3 V CB 1.888 33.737 31.823 0.044 0.000 0.995 3 V HN 0.692 nan 8.190 nan 0.000 0.424 4 D N 3.671 124.076 120.400 0.008 0.000 2.427 4 D HA 0.322 4.962 4.640 0.000 0.000 0.226 4 D C -0.193 176.103 176.300 -0.006 0.000 1.076 4 D CA 0.053 54.058 54.000 0.009 0.000 0.849 4 D CB 1.635 42.441 40.800 0.010 0.000 1.052 4 D HN 0.584 nan 8.370 nan 0.000 0.515 5 Q N 1.772 121.579 119.800 0.012 0.000 2.290 5 Q HA 0.557 4.897 4.340 0.000 0.000 0.259 5 Q C -0.908 175.118 176.000 0.044 0.000 0.941 5 Q CA -0.571 55.247 55.803 0.026 0.000 0.912 5 Q CB 1.005 29.778 28.738 0.059 0.000 1.244 5 Q HN 0.505 nan 8.270 nan 0.000 0.441 6 T N 1.375 115.955 114.554 0.043 0.000 2.903 6 T HA 0.671 5.021 4.350 0.000 0.000 0.299 6 T C -2.752 171.965 174.700 0.029 0.000 1.093 6 T CA -1.838 60.282 62.100 0.034 0.000 1.002 6 T CB 1.732 70.609 68.868 0.016 0.000 1.127 6 T HN 0.416 nan 8.240 nan 0.000 0.488 7 P HA 0.297 nan 4.420 nan 0.000 0.276 7 P C 0.316 177.639 177.300 0.039 0.000 1.261 7 P CA -0.430 62.681 63.100 0.020 0.000 0.800 7 P CB 1.026 32.730 31.700 0.006 0.000 1.066 8 Q N -0.378 119.445 119.800 0.038 0.000 2.187 8 Q HA 0.002 4.342 4.340 0.000 0.000 0.199 8 Q C 0.485 176.516 176.000 0.053 0.000 0.957 8 Q CA 1.164 56.996 55.803 0.049 0.000 0.857 8 Q CB 0.131 28.892 28.738 0.039 0.000 0.929 8 Q HN 0.409 nan 8.270 nan 0.000 0.453 9 R N -0.176 120.348 120.500 0.039 0.000 2.698 9 R HA 0.600 4.940 4.340 0.000 0.000 0.275 9 R C -1.270 175.043 176.300 0.023 0.000 1.001 9 R CA -0.498 55.625 56.100 0.039 0.000 0.896 9 R CB 2.024 32.344 30.300 0.033 0.000 1.218 9 R HN -0.049 nan 8.270 nan 0.000 0.462 10 I N 1.123 121.707 120.570 0.022 0.000 2.571 10 I HA 0.282 4.452 4.170 0.000 0.000 0.289 10 I C -0.760 175.362 176.117 0.007 0.000 1.115 10 I CA -0.572 60.728 61.300 0.001 0.000 1.045 10 I CB 2.783 40.769 38.000 -0.023 0.000 1.238 10 I HN 0.489 nan 8.210 nan 0.000 0.424 11 T N 5.703 120.257 114.554 0.001 0.000 2.797 11 T HA 0.529 4.879 4.350 0.000 0.000 0.279 11 T C -0.384 174.310 174.700 -0.009 0.000 0.991 11 T CA -0.803 61.299 62.100 0.002 0.000 0.979 11 T CB 1.445 70.317 68.868 0.005 0.000 0.943 11 T HN 0.302 nan 8.240 nan 0.000 0.444 12 K N 2.011 122.404 120.400 -0.011 0.000 2.444 12 K HA 0.494 4.814 4.320 0.000 0.000 0.252 12 K C -0.522 176.067 176.600 -0.018 0.000 0.993 12 K CA -0.971 55.304 56.287 -0.021 0.000 0.847 12 K CB 1.948 34.428 32.500 -0.034 0.000 1.340 12 K HN 0.447 nan 8.250 nan 0.000 0.446 13 E N 1.142 121.327 120.200 -0.024 0.000 2.313 13 E HA 0.188 4.538 4.350 0.000 0.000 0.272 13 E C -0.445 176.136 176.600 -0.032 0.000 1.038 13 E CA -0.315 56.069 56.400 -0.027 0.000 0.863 13 E CB 0.650 30.331 29.700 -0.031 0.000 1.060 13 E HN 0.352 nan 8.360 nan 0.000 0.402 14 T N 1.274 115.808 114.554 -0.035 0.000 2.891 14 T HA 0.226 4.576 4.350 0.000 0.000 0.296 14 T C 1.216 175.893 174.700 -0.039 0.000 1.025 14 T CA 1.452 63.531 62.100 -0.035 0.000 1.149 14 T CB 0.098 68.941 68.868 -0.042 0.000 1.007 14 T HN 0.702 nan 8.240 nan 0.000 0.528 15 G N 2.937 111.714 108.800 -0.038 0.000 2.241 15 G HA2 -0.204 3.756 3.960 0.000 0.000 0.244 15 G HA3 -0.204 3.756 3.960 0.000 0.000 0.244 15 G C 0.138 175.010 174.900 -0.046 0.000 0.998 15 G CA 0.197 45.274 45.100 -0.039 0.000 0.621 15 G HN 0.675 nan 8.290 nan 0.000 0.519 16 E N 0.296 120.467 120.200 -0.048 0.000 2.620 16 E HA 0.627 4.977 4.350 0.000 0.000 0.255 16 E C 0.100 176.659 176.600 -0.069 0.000 1.346 16 E CA 0.104 56.472 56.400 -0.052 0.000 1.013 16 E CB 0.695 30.367 29.700 -0.047 0.000 1.131 16 E HN 0.221 nan 8.360 nan 0.000 0.608 17 S N -0.276 115.380 115.700 -0.074 0.000 2.607 17 S HA 0.588 5.058 4.470 0.000 0.000 0.303 17 S C -1.142 173.397 174.600 -0.102 0.000 1.086 17 S CA -0.780 57.363 58.200 -0.096 0.000 0.995 17 S CB 0.981 64.127 63.200 -0.090 0.000 1.084 17 S HN 0.385 nan 8.310 nan 0.000 0.507 18 L N -0.795 120.348 121.223 -0.133 0.000 2.359 18 L HA 0.950 5.290 4.340 0.000 0.000 0.256 18 L C -0.741 176.024 176.870 -0.176 0.000 1.026 18 L CA -0.404 54.349 54.840 -0.145 0.000 0.828 18 L CB 1.551 43.511 42.059 -0.164 0.000 1.406 18 L HN 0.493 nan 8.230 nan 0.000 0.413 19 T N 1.865 116.320 114.554 -0.164 0.000 2.916 19 T HA 0.756 5.106 4.350 0.000 0.000 0.298 19 T C -0.568 174.023 174.700 -0.182 0.000 1.031 19 T CA -0.146 61.844 62.100 -0.183 0.000 0.993 19 T CB 1.326 70.120 68.868 -0.123 0.000 1.045 19 T HN 0.586 nan 8.240 nan 0.000 0.454 20 I N 2.855 123.272 120.570 -0.254 0.000 2.474 20 I HA 0.498 4.668 4.170 0.000 0.000 0.294 20 I C -0.296 175.788 176.117 -0.056 0.000 1.005 20 I CA -0.905 60.299 61.300 -0.160 0.000 1.113 20 I CB 2.081 39.952 38.000 -0.214 0.000 1.289 20 I HN 0.466 nan 8.210 nan 0.000 0.436 21 N N 3.808 122.535 118.700 0.045 0.000 2.314 21 N HA 0.589 5.329 4.740 0.000 0.000 0.304 21 N C -1.713 173.806 175.510 0.015 0.000 1.073 21 N CA -0.211 52.865 53.050 0.044 0.000 0.822 21 N CB 1.671 40.159 38.487 0.002 0.000 1.280 21 N HN 0.566 nan 8.380 nan 0.000 0.489 22 c N 2.149 120.647 118.600 -0.170 0.000 2.431 22 c HA 0.650 5.220 4.570 0.000 0.000 0.321 22 c C -0.784 173.164 174.090 -0.236 0.000 1.202 22 c CA -0.789 55.319 56.329 -0.367 0.000 1.398 22 c CB 0.682 42.603 42.510 -0.981 0.000 2.047 22 c HN 0.517 nan 8.230 nan 0.000 0.465 23 V N 5.731 125.594 119.914 -0.085 0.000 2.487 23 V HA 0.608 4.729 4.120 0.000 0.000 0.298 23 V C -0.536 175.579 176.094 0.036 0.000 1.028 23 V CA -0.234 62.069 62.300 0.005 0.000 0.860 23 V CB 1.970 33.800 31.823 0.011 0.000 0.991 23 V HN 0.668 nan 8.190 nan 0.000 0.427 24 V N 8.549 128.510 119.914 0.078 0.000 2.389 24 V HA 0.438 4.558 4.120 0.000 0.000 0.264 24 V C 0.678 176.796 176.094 0.041 0.000 1.049 24 V CA -0.404 61.937 62.300 0.068 0.000 0.932 24 V CB 0.943 32.812 31.823 0.077 0.000 1.011 24 V HN 0.761 nan 8.190 nan 0.000 0.475 25 R N 4.010 124.527 120.500 0.030 0.000 3.171 25 R HA 0.361 4.701 4.340 0.000 0.000 0.241 25 R C -0.784 175.526 176.300 0.016 0.000 1.421 25 R CA -0.211 55.902 56.100 0.021 0.000 1.444 25 R CB 0.164 30.474 30.300 0.018 0.000 1.247 25 R HN 0.725 nan 8.270 nan 0.000 0.636 26 D N 0.053 120.462 120.400 0.015 0.000 2.548 26 D HA -0.017 4.623 4.640 0.000 0.000 0.214 26 D C 0.533 176.837 176.300 0.007 0.000 1.345 26 D CA -0.336 53.669 54.000 0.009 0.000 0.945 26 D CB 1.263 42.068 40.800 0.008 0.000 1.499 26 D HN 0.205 nan 8.370 nan 0.000 0.579 27 S N 2.848 118.550 115.700 0.003 0.000 2.603 27 S HA 0.089 4.559 4.470 0.000 0.000 0.220 27 S C 1.353 175.952 174.600 -0.002 0.000 0.967 27 S CA 0.182 58.383 58.200 0.002 0.000 0.920 27 S CB 0.289 63.489 63.200 0.001 0.000 0.773 27 S HN 0.451 nan 8.310 nan 0.000 0.529 28 R N -0.136 120.361 120.500 -0.006 0.000 2.102 28 R HA 0.327 4.667 4.340 0.000 0.000 0.208 28 R C 0.244 176.538 176.300 -0.010 0.000 1.131 28 R CA 0.532 56.625 56.100 -0.012 0.000 1.054 28 R CB -0.307 29.980 30.300 -0.022 0.000 0.954 28 R HN 0.311 nan 8.270 nan 0.000 0.465 29 c N 2.554 121.150 118.600 -0.007 0.000 2.463 29 c HA 0.392 4.962 4.570 0.000 0.000 0.380 29 c C 0.871 174.965 174.090 0.007 0.000 1.264 29 c CA -1.318 55.012 56.329 0.001 0.000 2.161 29 c CB 0.855 43.367 42.510 0.003 0.000 2.515 29 c HN 0.266 nan 8.230 nan 0.000 0.565 30 V N 2.378 122.299 119.914 0.011 0.000 3.083 30 V HA 0.608 4.728 4.120 0.000 0.000 0.306 30 V C -0.348 175.738 176.094 -0.012 0.000 1.077 30 V CA -0.664 61.637 62.300 0.002 0.000 1.073 30 V CB 0.992 32.815 31.823 0.000 0.000 1.081 30 V HN 0.678 nan 8.190 nan 0.000 0.474 31 L N 2.471 123.680 121.223 -0.023 0.000 2.287 31 L HA 0.574 4.914 4.340 0.000 0.000 0.287 31 L C 0.865 177.681 176.870 -0.090 0.000 1.022 31 L CA 0.822 55.625 54.840 -0.061 0.000 0.814 31 L CB 1.599 43.639 42.059 -0.033 0.000 1.217 31 L HN 0.869 nan 8.230 nan 0.000 0.420 32 S N 1.685 117.303 115.700 -0.137 0.000 2.444 32 S HA 0.221 4.691 4.470 0.000 0.000 0.223 32 S C 0.576 175.056 174.600 -0.200 0.000 1.054 32 S CA 0.652 58.768 58.200 -0.139 0.000 0.947 32 S CB 0.209 63.330 63.200 -0.132 0.000 0.850 32 S HN 0.791 nan 8.310 nan 0.000 0.527 33 T N -0.986 113.377 114.554 -0.318 0.000 2.645 33 T HA 0.634 4.984 4.350 0.000 0.000 0.300 33 T C -1.525 172.677 174.700 -0.830 0.000 1.210 33 T CA -0.058 61.758 62.100 -0.473 0.000 1.034 33 T CB 1.401 70.009 68.868 -0.433 0.000 1.537 33 T HN 0.397 nan 8.240 nan 0.000 0.492 34 G N -0.192 107.964 108.800 -1.074 0.000 2.692 34 G HA2 0.682 4.642 3.960 0.000 0.000 0.291 34 G HA3 0.682 4.642 3.960 0.000 0.000 0.291 34 G C -2.382 171.862 174.900 -1.093 0.000 1.423 34 G CA -0.542 43.676 45.100 -1.470 0.000 0.843 34 G HN 0.600 nan 8.290 nan 0.000 0.486 35 Y N -1.374 118.696 120.300 -0.384 0.000 2.570 35 Y HA 0.730 5.280 4.550 0.000 0.000 0.345 35 Y C -0.892 174.716 175.900 -0.486 0.000 1.014 35 Y CA -0.852 57.082 58.100 -0.277 0.000 1.063 35 Y CB 2.516 40.836 38.460 -0.233 0.000 1.272 35 Y HN 0.589 nan 8.280 nan 0.000 0.477 36 W N 0.902 122.141 121.300 -0.101 0.000 2.819 36 W HA 0.666 5.326 4.660 0.000 0.000 0.337 36 W C -1.707 174.534 176.519 -0.462 0.000 1.077 36 W CA -0.866 56.426 57.345 -0.088 0.000 1.226 36 W CB 1.367 30.867 29.460 0.068 0.000 1.419 36 W HN 0.301 nan 8.180 nan 0.000 0.502 37 Y N 1.061 121.620 120.300 0.431 0.000 2.524 37 Y HA 0.587 5.137 4.550 0.000 0.000 0.347 37 Y C -0.185 175.767 175.900 0.088 0.000 1.005 37 Y CA -1.556 56.669 58.100 0.207 0.000 1.025 37 Y CB 2.393 40.943 38.460 0.149 0.000 1.275 37 Y HN 0.285 nan 8.280 nan 0.000 0.460 38 R N 2.443 122.972 120.500 0.048 0.000 2.561 38 R HA 0.447 4.787 4.340 0.000 0.000 0.297 38 R C -1.497 174.711 176.300 -0.152 0.000 0.969 38 R CA -0.913 55.006 56.100 -0.303 0.000 0.879 38 R CB 1.390 31.335 30.300 -0.593 0.000 1.178 38 R HN 0.752 nan 8.270 nan 0.000 0.445 39 K N 5.999 126.305 120.400 -0.157 0.000 2.253 39 K HA 0.368 4.688 4.320 0.000 0.000 0.277 39 K C -2.338 174.205 176.600 -0.095 0.000 1.053 39 K CA -2.109 54.123 56.287 -0.091 0.000 0.892 39 K CB 1.275 33.737 32.500 -0.064 0.000 1.102 39 K HN 0.334 nan 8.250 nan 0.000 0.469 40 P HA 0.099 nan 4.420 nan 0.000 0.269 40 P C -2.590 174.698 177.300 -0.020 0.000 1.215 40 P CA -1.234 61.843 63.100 -0.039 0.000 0.780 40 P CB -0.070 31.619 31.700 -0.019 0.000 0.898 41 P HA 0.006 nan 4.420 nan 0.000 0.264 41 P C 1.049 178.351 177.300 0.002 0.000 1.183 41 P CA 1.469 64.572 63.100 0.006 0.000 0.763 41 P CB -0.120 31.590 31.700 0.017 0.000 0.807 42 G N 1.378 110.178 108.800 0.001 0.000 2.184 42 G HA2 -0.247 3.714 3.960 0.000 0.000 0.264 42 G HA3 -0.247 3.714 3.960 0.000 0.000 0.264 42 G C 0.401 175.297 174.900 -0.006 0.000 0.975 42 G CA 0.365 45.465 45.100 -0.001 0.000 0.642 42 G HN 0.808 nan 8.290 nan 0.000 0.536 43 S N -1.264 114.429 115.700 -0.011 0.000 2.578 43 S HA 0.713 5.183 4.470 0.000 0.000 0.301 43 S C 1.284 175.869 174.600 -0.024 0.000 1.091 43 S CA -0.291 57.899 58.200 -0.017 0.000 1.032 43 S CB 1.323 64.512 63.200 -0.019 0.000 1.064 43 S HN 0.319 nan 8.310 nan 0.000 0.508 44 R N 1.475 121.958 120.500 -0.028 0.000 2.280 44 R HA 0.261 4.601 4.340 0.000 0.000 0.195 44 R C 0.042 176.312 176.300 -0.052 0.000 0.935 44 R CA 0.168 56.245 56.100 -0.039 0.000 1.033 44 R CB 0.091 30.369 30.300 -0.036 0.000 0.964 44 R HN 0.490 nan 8.270 nan 0.000 0.489 45 N N 1.720 120.394 118.700 -0.044 0.000 2.425 45 N HA 0.078 4.818 4.740 0.000 0.000 0.268 45 N C -0.981 174.502 175.510 -0.046 0.000 0.991 45 N CA -0.090 52.931 53.050 -0.049 0.000 0.931 45 N CB 1.616 40.083 38.487 -0.034 0.000 1.130 45 N HN 0.101 nan 8.380 nan 0.000 0.493 46 E N 1.562 121.726 120.200 -0.061 0.000 2.259 46 E HA 0.154 4.505 4.350 0.000 0.000 0.281 46 E C -0.621 176.002 176.600 0.038 0.000 1.027 46 E CA -0.030 56.354 56.400 -0.027 0.000 0.838 46 E CB 1.063 30.696 29.700 -0.111 0.000 1.066 46 E HN 0.425 nan 8.360 nan 0.000 0.401 47 E N 1.293 121.560 120.200 0.112 0.000 2.312 47 E HA 0.282 4.632 4.350 0.000 0.000 0.267 47 E C -0.954 175.791 176.600 0.242 0.000 0.894 47 E CA -0.776 55.718 56.400 0.156 0.000 0.773 47 E CB 1.991 31.730 29.700 0.065 0.000 1.241 47 E HN 0.327 nan 8.360 nan 0.000 0.432 48 S N 1.385 117.215 115.700 0.218 0.000 2.563 48 S HA 0.089 4.559 4.470 0.000 0.000 0.284 48 S C 0.017 174.588 174.600 -0.050 0.000 1.331 48 S CA 0.004 58.218 58.200 0.024 0.000 1.047 48 S CB 0.142 63.340 63.200 -0.003 0.000 0.859 48 S HN 0.247 nan 8.310 nan 0.000 0.514 49 I N 3.040 123.544 120.570 -0.111 0.000 2.418 49 I HA 0.344 4.514 4.170 0.000 0.000 0.287 49 I C 0.182 176.194 176.117 -0.175 0.000 1.008 49 I CA -0.494 60.668 61.300 -0.230 0.000 1.104 49 I CB 1.192 39.080 38.000 -0.188 0.000 1.264 49 I HN 0.622 nan 8.210 nan 0.000 0.438 50 S N 2.734 118.304 115.700 -0.216 0.000 2.568 50 S HA 0.441 4.911 4.470 0.000 0.000 0.302 50 S C -0.610 173.962 174.600 -0.048 0.000 1.082 50 S CA -0.984 57.177 58.200 -0.065 0.000 1.009 50 S CB 2.150 65.342 63.200 -0.014 0.000 1.069 50 S HN 0.599 nan 8.310 nan 0.000 0.500 51 D N 0.334 120.757 120.400 0.038 0.000 2.583 51 D HA 0.409 5.049 4.640 0.000 0.000 0.232 51 D C 0.407 176.756 176.300 0.081 0.000 1.128 51 D CA 1.945 55.989 54.000 0.074 0.000 0.859 51 D CB -0.133 40.707 40.800 0.066 0.000 1.169 51 D HN 1.056 nan 8.370 nan 0.000 0.481 52 G N 1.395 110.269 108.800 0.125 0.000 2.343 52 G HA2 0.517 4.477 3.960 0.000 0.000 0.298 52 G HA3 0.517 4.477 3.960 0.000 0.000 0.298 52 G C 0.344 175.336 174.900 0.153 0.000 1.644 52 G CA -0.275 44.893 45.100 0.112 0.000 0.958 52 G HN 1.084 nan 8.290 nan 0.000 0.702 53 G N 1.324 110.177 108.800 0.088 0.000 2.629 53 G HA2 -0.333 3.627 3.960 0.000 0.000 0.313 53 G HA3 -0.333 3.627 3.960 0.000 0.000 0.313 53 G C 1.345 176.247 174.900 0.003 0.000 1.217 53 G CA 1.292 46.425 45.100 0.055 0.000 0.994 53 G HN 1.299 nan 8.290 nan 0.000 0.549 54 R N -0.244 120.208 120.500 -0.079 0.000 2.235 54 R HA 0.121 4.461 4.340 0.000 0.000 0.213 54 R C 0.333 176.446 176.300 -0.310 0.000 1.059 54 R CA 0.734 56.691 56.100 -0.238 0.000 0.997 54 R CB -0.054 30.013 30.300 -0.388 0.000 0.884 54 R HN 0.465 nan 8.270 nan 0.000 0.462 55 Y N -0.050 120.230 120.300 -0.033 0.000 2.320 55 Y HA 0.320 4.870 4.550 0.000 0.000 0.334 55 Y C -0.048 175.820 175.900 -0.054 0.000 1.055 55 Y CA -0.823 57.243 58.100 -0.056 0.000 1.143 55 Y CB 1.580 40.020 38.460 -0.033 0.000 1.193 55 Y HN -0.334 nan 8.280 nan 0.000 0.477 56 V N 3.968 123.915 119.914 0.054 0.000 2.482 56 V HA 0.290 4.410 4.120 0.000 0.000 0.295 56 V C -0.562 175.528 176.094 -0.007 0.000 1.026 56 V CA -1.134 61.177 62.300 0.018 0.000 0.856 56 V CB 1.428 33.243 31.823 -0.014 0.000 1.001 56 V HN 0.750 nan 8.190 nan 0.000 0.424 57 E N 2.282 122.500 120.200 0.030 0.000 2.214 57 E HA 0.713 5.063 4.350 0.000 0.000 0.274 57 E C -0.749 175.898 176.600 0.079 0.000 0.977 57 E CA -0.542 55.897 56.400 0.065 0.000 0.827 57 E CB 2.084 31.866 29.700 0.136 0.000 1.130 57 E HN 0.630 nan 8.360 nan 0.000 0.394 58 T N 1.256 115.882 114.554 0.120 0.000 2.921 58 T HA 0.363 4.713 4.350 0.000 0.000 0.297 58 T C -0.886 173.912 174.700 0.164 0.000 1.013 58 T CA -0.609 61.553 62.100 0.103 0.000 0.990 58 T CB 1.343 70.251 68.868 0.067 0.000 1.023 58 T HN 0.121 nan 8.240 nan 0.000 0.447 59 V N 3.653 123.635 119.914 0.114 0.000 2.495 59 V HA 0.568 4.688 4.120 0.000 0.000 0.298 59 V C -0.236 175.904 176.094 0.078 0.000 1.031 59 V CA -0.937 61.435 62.300 0.119 0.000 0.871 59 V CB 1.885 33.721 31.823 0.021 0.000 0.988 59 V HN 0.813 nan 8.190 nan 0.000 0.432 60 N N 3.703 122.460 118.700 0.095 0.000 2.696 60 N HA 0.331 5.071 4.740 0.000 0.000 0.246 60 N C 0.935 176.476 175.510 0.052 0.000 1.057 60 N CA -0.401 52.686 53.050 0.062 0.000 0.867 60 N CB 1.204 39.729 38.487 0.063 0.000 1.141 60 N HN 0.552 nan 8.380 nan 0.000 0.517 61 R N 1.223 121.738 120.500 0.025 0.000 2.092 61 R HA -0.034 4.306 4.340 0.000 0.000 0.231 61 R C 1.858 178.168 176.300 0.017 0.000 1.119 61 R CA 1.637 57.744 56.100 0.011 0.000 0.970 61 R CB -0.082 30.213 30.300 -0.008 0.000 0.864 61 R HN 0.468 nan 8.270 nan 0.000 0.440 62 G N -0.116 108.694 108.800 0.017 0.000 2.422 62 G HA2 -0.214 3.746 3.960 0.000 0.000 0.218 62 G HA3 -0.214 3.746 3.960 0.000 0.000 0.218 62 G C 1.298 176.211 174.900 0.021 0.000 1.146 62 G CA 0.661 45.770 45.100 0.016 0.000 0.769 62 G HN 0.230 nan 8.290 nan 0.000 0.547 63 S N 0.220 115.938 115.700 0.030 0.000 2.562 63 S HA 0.111 4.581 4.470 0.000 0.000 0.221 63 S C 0.831 175.459 174.600 0.045 0.000 0.975 63 S CA 0.183 58.404 58.200 0.034 0.000 0.918 63 S CB -0.024 63.199 63.200 0.039 0.000 0.772 63 S HN 0.538 nan 8.310 nan 0.000 0.531 64 K N 1.818 122.250 120.400 0.053 0.000 3.148 64 K HA -0.151 4.169 4.320 0.000 0.000 0.267 64 K C -0.273 176.402 176.600 0.126 0.000 0.996 64 K CA 0.617 56.949 56.287 0.074 0.000 0.737 64 K CB -2.197 30.336 32.500 0.054 0.000 1.308 64 K HN 0.558 nan 8.250 nan 0.000 0.470 65 S N 0.303 116.092 115.700 0.149 0.000 2.599 65 S HA 0.877 5.347 4.470 0.000 0.000 0.294 65 S C -0.435 174.352 174.600 0.313 0.000 1.094 65 S CA -1.014 57.286 58.200 0.167 0.000 0.931 65 S CB 1.891 65.140 63.200 0.083 0.000 1.093 65 S HN 0.450 nan 8.310 nan 0.000 0.488 66 F N -1.020 118.981 119.950 0.085 0.000 2.619 66 F HA 0.871 5.398 4.527 0.000 0.000 0.308 66 F C -0.901 175.094 175.800 0.325 0.000 1.097 66 F CA -0.869 57.223 58.000 0.153 0.000 0.953 66 F CB 1.386 40.447 39.000 0.101 0.000 1.287 66 F HN 0.639 nan 8.300 nan 0.000 0.446 67 S N 2.366 118.286 115.700 0.366 0.000 2.570 67 S HA 0.788 5.258 4.470 0.000 0.000 0.286 67 S C -1.766 172.816 174.600 -0.030 0.000 1.099 67 S CA -0.758 57.537 58.200 0.159 0.000 0.913 67 S CB 2.170 65.383 63.200 0.022 0.000 1.085 67 S HN 0.927 nan 8.310 nan 0.000 0.480 68 L N 1.889 122.783 121.223 -0.548 0.000 2.356 68 L HA 0.656 4.996 4.340 0.000 0.000 0.277 68 L C -0.475 176.122 176.870 -0.455 0.000 0.996 68 L CA -0.459 53.920 54.840 -0.768 0.000 0.822 68 L CB 1.465 42.515 42.059 -1.681 0.000 1.256 68 L HN 0.801 nan 8.230 nan 0.000 0.413 69 R N 5.417 125.756 120.500 -0.268 0.000 2.460 69 R HA 0.733 5.073 4.340 0.000 0.000 0.303 69 R C -1.482 174.705 176.300 -0.188 0.000 0.968 69 R CA -0.595 55.384 56.100 -0.202 0.000 0.889 69 R CB 1.080 31.302 30.300 -0.131 0.000 1.123 69 R HN 0.786 nan 8.270 nan 0.000 0.455 70 I N 3.997 124.436 120.570 -0.218 0.000 2.418 70 I HA 0.311 4.482 4.170 0.000 0.000 0.287 70 I C -0.532 175.450 176.117 -0.226 0.000 1.008 70 I CA -1.015 60.126 61.300 -0.265 0.000 1.104 70 I CB 1.884 39.715 38.000 -0.282 0.000 1.264 70 I HN 0.540 nan 8.210 nan 0.000 0.438 71 N N 4.565 123.127 118.700 -0.230 0.000 2.477 71 N HA 0.241 4.981 4.740 0.000 0.000 0.284 71 N C -0.514 174.901 175.510 -0.159 0.000 1.182 71 N CA -0.355 52.597 53.050 -0.163 0.000 0.949 71 N CB 1.099 39.509 38.487 -0.129 0.000 1.204 71 N HN 0.531 nan 8.380 nan 0.000 0.526 72 D N 0.408 120.742 120.400 -0.109 0.000 2.705 72 D HA -0.171 4.469 4.640 0.000 0.000 0.240 72 D C -0.270 175.978 176.300 -0.087 0.000 1.137 72 D CA 0.595 54.543 54.000 -0.086 0.000 0.677 72 D CB -1.167 39.584 40.800 -0.082 0.000 1.049 72 D HN 0.395 nan 8.370 nan 0.000 0.427 73 L N 0.185 121.358 121.223 -0.084 0.000 2.461 73 L HA 0.213 4.553 4.340 0.000 0.000 0.272 73 L C 1.655 178.504 176.870 -0.035 0.000 1.197 73 L CA 0.683 55.483 54.840 -0.067 0.000 0.836 73 L CB 0.683 42.706 42.059 -0.060 0.000 1.105 73 L HN 0.242 nan 8.230 nan 0.000 0.477 74 T N -1.988 112.558 114.554 -0.014 0.000 2.831 74 T HA 0.341 4.691 4.350 0.000 0.000 0.287 74 T C 1.004 175.717 174.700 0.022 0.000 1.070 74 T CA -0.248 61.854 62.100 0.004 0.000 1.010 74 T CB 1.281 70.156 68.868 0.012 0.000 1.264 74 T HN 0.305 nan 8.240 nan 0.000 0.532 75 V N -0.410 119.520 119.914 0.026 0.000 2.568 75 V HA -0.052 4.068 4.120 0.000 0.000 0.253 75 V C 2.198 178.322 176.094 0.050 0.000 1.072 75 V CA 1.379 63.700 62.300 0.036 0.000 1.084 75 V CB -1.353 30.490 31.823 0.032 0.000 0.676 75 V HN 0.881 nan 8.190 nan 0.000 0.469 76 K N 0.495 120.925 120.400 0.050 0.000 2.442 76 K HA -0.088 4.232 4.320 0.000 0.000 0.198 76 K C 1.350 178.006 176.600 0.094 0.000 1.044 76 K CA 1.293 57.618 56.287 0.062 0.000 0.948 76 K CB -0.222 32.312 32.500 0.058 0.000 0.762 76 K HN 0.586 nan 8.250 nan 0.000 0.472 77 D N 0.506 120.972 120.400 0.111 0.000 2.350 77 D HA 0.022 4.662 4.640 0.000 0.000 0.213 77 D C 0.123 176.572 176.300 0.248 0.000 1.031 77 D CA 0.270 54.387 54.000 0.196 0.000 0.861 77 D CB 0.361 41.248 40.800 0.144 0.000 0.926 77 D HN -0.044 nan 8.370 nan 0.000 0.520 78 S N 0.152 115.944 115.700 0.154 0.000 2.573 78 S HA 0.460 4.930 4.470 0.000 0.000 0.277 78 S C 0.816 175.497 174.600 0.135 0.000 1.346 78 S CA 0.224 58.514 58.200 0.149 0.000 1.034 78 S CB 1.388 64.640 63.200 0.086 0.000 0.879 78 S HN 0.461 nan 8.310 nan 0.000 0.528 79 G N 0.784 109.667 108.800 0.138 0.000 2.369 79 G HA2 0.263 4.223 3.960 0.000 0.000 0.295 79 G HA3 0.263 4.223 3.960 0.000 0.000 0.295 79 G C -1.309 173.637 174.900 0.076 0.000 1.298 79 G CA -0.962 44.156 45.100 0.029 0.000 0.940 79 G HN 0.662 nan 8.290 nan 0.000 0.536 80 T N 0.960 115.502 114.554 -0.019 0.000 2.758 80 T HA 0.623 4.973 4.350 0.000 0.000 0.285 80 T C -1.115 173.587 174.700 0.003 0.000 0.981 80 T CA 0.047 62.190 62.100 0.071 0.000 0.965 80 T CB 0.835 69.732 68.868 0.049 0.000 0.927 80 T HN 0.394 nan 8.240 nan 0.000 0.448 81 Y N 2.159 122.551 120.300 0.154 0.000 2.360 81 Y HA 0.606 5.156 4.550 0.000 0.000 0.337 81 Y C 0.929 177.001 175.900 0.287 0.000 1.039 81 Y CA -0.959 57.288 58.100 0.244 0.000 1.109 81 Y CB 1.330 39.941 38.460 0.253 0.000 1.201 81 Y HN 0.343 nan 8.280 nan 0.000 0.458 82 R N 1.666 122.455 120.500 0.482 0.000 2.744 82 R HA 0.687 5.027 4.340 0.000 0.000 0.279 82 R C -1.238 175.300 176.300 0.396 0.000 0.977 82 R CA -0.851 55.492 56.100 0.405 0.000 0.906 82 R CB 1.701 32.182 30.300 0.303 0.000 1.197 82 R HN 0.875 nan 8.270 nan 0.000 0.463 83 c N 0.030 118.664 118.600 0.055 0.000 2.358 83 c HA 0.758 5.328 4.570 0.000 0.000 0.354 83 c C -0.248 173.867 174.090 0.042 0.000 1.183 83 c CA -0.908 55.159 56.329 -0.437 0.000 2.150 83 c CB 0.880 42.649 42.510 -1.235 0.000 2.361 83 c HN 0.854 nan 8.230 nan 0.000 0.535 84 K N 2.422 122.867 120.400 0.076 0.000 2.601 84 K HA 0.536 4.856 4.320 0.000 0.000 0.249 84 K C -2.917 173.660 176.600 -0.038 0.000 0.966 84 K CA -1.042 55.251 56.287 0.010 0.000 0.827 84 K CB 2.282 34.779 32.500 -0.006 0.000 1.178 84 K HN 0.648 nan 8.250 nan 0.000 0.437 85 P HA 0.131 nan 4.420 nan 0.000 0.276 85 P C -1.286 175.890 177.300 -0.206 0.000 1.252 85 P CA -0.259 62.659 63.100 -0.304 0.000 0.802 85 P CB 1.119 32.763 31.700 -0.094 0.000 1.035 86 E N 0.103 120.128 120.200 -0.291 0.000 2.224 86 E HA 0.401 4.751 4.350 0.000 0.000 0.265 86 E C -1.365 175.143 176.600 -0.153 0.000 0.878 86 E CA -0.690 55.620 56.400 -0.150 0.000 0.759 86 E CB 1.095 30.727 29.700 -0.113 0.000 1.164 86 E HN 0.222 nan 8.360 nan 0.000 0.414 87 S N 4.746 120.392 115.700 -0.090 0.000 2.718 87 S HA 0.429 4.899 4.470 0.000 0.000 0.294 87 S C -0.701 173.844 174.600 -0.093 0.000 1.157 87 S CA -0.696 57.473 58.200 -0.051 0.000 1.121 87 S CB 0.304 63.514 63.200 0.017 0.000 1.015 87 S HN 0.509 nan 8.310 nan 0.000 0.479 88 R N 2.514 122.915 120.500 -0.165 0.000 2.532 88 R HA 0.636 4.976 4.340 0.000 0.000 0.272 88 R C -1.045 175.121 176.300 -0.223 0.000 1.032 88 R CA -0.539 55.352 56.100 -0.349 0.000 1.089 88 R CB 0.874 31.034 30.300 -0.233 0.000 1.098 88 R HN 0.717 nan 8.270 nan 0.000 0.526 89 Y N -3.083 117.203 120.300 -0.023 0.000 2.638 89 Y HA 0.491 5.041 4.550 0.000 0.000 0.335 89 Y C 0.580 176.480 175.900 -0.001 0.000 1.155 89 Y CA -1.190 56.897 58.100 -0.022 0.000 1.046 89 Y CB 0.655 39.087 38.460 -0.046 0.000 1.303 89 Y HN 0.580 nan 8.280 nan 0.000 0.460 90 G N 0.622 109.537 108.800 0.191 0.000 2.518 90 G HA2 0.203 4.163 3.960 0.000 0.000 0.213 90 G HA3 0.203 4.163 3.960 0.000 0.000 0.213 90 G C 0.133 175.142 174.900 0.182 0.000 1.226 90 G CA 0.509 45.683 45.100 0.123 0.000 0.822 90 G HN 0.806 nan 8.290 nan 0.000 0.546 91 S N -1.141 114.667 115.700 0.180 0.000 2.672 91 S HA 0.488 4.959 4.470 0.000 0.000 0.276 91 S C -0.536 174.194 174.600 0.217 0.000 1.207 91 S CA -0.857 57.450 58.200 0.179 0.000 1.002 91 S CB 1.326 64.586 63.200 0.101 0.000 0.998 91 S HN 0.290 nan 8.310 nan 0.000 0.542 92 Y N 1.515 121.836 120.300 0.035 0.000 2.632 92 Y HA 0.243 4.793 4.550 0.000 0.000 0.329 92 Y C -0.057 175.644 175.900 -0.332 0.000 1.174 92 Y CA 0.180 58.205 58.100 -0.125 0.000 1.469 92 Y CB 0.318 38.745 38.460 -0.053 0.000 1.242 92 Y HN 0.745 nan 8.280 nan 0.000 0.540 93 D N 5.263 124.898 120.400 -1.276 0.000 2.461 93 D HA 0.343 4.983 4.640 0.000 0.000 0.240 93 D C 0.492 176.123 176.300 -1.115 0.000 1.094 93 D CA 0.172 53.596 54.000 -0.960 0.000 0.868 93 D CB 1.409 41.734 40.800 -0.792 0.000 1.062 93 D HN 0.765 nan 8.370 nan 0.000 0.530 94 A N 3.330 125.693 122.820 -0.761 0.000 1.908 94 A HA -0.135 4.185 4.320 0.000 0.000 0.218 94 A C 2.151 179.539 177.584 -0.326 0.000 1.181 94 A CA 1.538 53.260 52.037 -0.525 0.000 0.627 94 A CB -0.459 18.474 19.000 -0.111 0.000 0.818 94 A HN 0.492 nan 8.150 nan 0.000 0.445 95 V N -0.683 119.079 119.914 -0.254 0.000 2.255 95 V HA -0.367 3.753 4.120 0.000 0.000 0.247 95 V C 2.614 178.617 176.094 -0.152 0.000 1.051 95 V CA 2.229 64.434 62.300 -0.159 0.000 1.018 95 V CB -1.353 30.395 31.823 -0.125 0.000 0.641 95 V HN 0.700 nan 8.190 nan 0.000 0.445 96 c N 0.241 118.712 118.600 -0.215 0.000 2.432 96 c HA 0.077 4.647 4.570 0.000 0.000 0.280 96 c C 3.079 177.162 174.090 -0.012 0.000 1.353 96 c CA 0.247 56.519 56.329 -0.095 0.000 1.766 96 c CB -1.466 41.011 42.510 -0.054 0.000 1.924 96 c HN 0.637 nan 8.230 nan 0.000 0.509 97 A N 1.113 123.826 122.820 -0.178 0.000 1.883 97 A HA -0.054 4.266 4.320 0.000 0.000 0.217 97 A C 2.407 180.021 177.584 0.050 0.000 1.186 97 A CA 2.247 54.293 52.037 0.016 0.000 0.624 97 A CB -1.000 17.943 19.000 -0.096 0.000 0.822 97 A HN 0.579 nan 8.150 nan 0.000 0.444 98 A N -0.843 121.977 122.820 -0.001 0.000 1.972 98 A HA -0.048 4.272 4.320 0.000 0.000 0.219 98 A C 2.063 179.652 177.584 0.008 0.000 1.169 98 A CA 1.707 53.753 52.037 0.014 0.000 0.635 98 A CB -0.559 18.443 19.000 0.002 0.000 0.810 98 A HN 0.685 nan 8.150 nan 0.000 0.446 99 L N 0.502 121.728 121.223 0.004 0.000 2.191 99 L HA -0.135 4.205 4.340 0.000 0.000 0.212 99 L C 1.434 178.292 176.870 -0.020 0.000 1.103 99 L CA 2.144 56.982 54.840 -0.003 0.000 0.769 99 L CB -0.956 41.105 42.059 0.003 0.000 0.908 99 L HN 0.450 nan 8.230 nan 0.000 0.438 100 N N -0.624 118.077 118.700 0.001 0.000 2.550 100 N HA -0.087 4.654 4.740 0.000 0.000 0.186 100 N C 0.531 176.000 175.510 -0.067 0.000 1.110 100 N CA 0.809 53.847 53.050 -0.021 0.000 0.912 100 N CB 0.030 38.532 38.487 0.026 0.000 0.968 100 N HN 0.378 nan 8.380 nan 0.000 0.448 101 D N -0.081 120.284 120.400 -0.058 0.000 2.369 101 D HA 0.042 4.682 4.640 0.000 0.000 0.211 101 D C 0.005 176.217 176.300 -0.148 0.000 1.077 101 D CA 0.297 54.247 54.000 -0.083 0.000 0.842 101 D CB 0.294 41.097 40.800 0.005 0.000 0.947 101 D HN 0.335 nan 8.370 nan 0.000 0.509 102 Q N 0.013 119.714 119.800 -0.164 0.000 2.230 102 Q HA 0.411 4.751 4.340 0.000 0.000 0.248 102 Q C -0.874 174.982 176.000 -0.240 0.000 0.915 102 Q CA -0.416 55.332 55.803 -0.091 0.000 0.900 102 Q CB 1.454 30.182 28.738 -0.016 0.000 1.229 102 Q HN 0.075 nan 8.270 nan 0.000 0.439 103 Y N -0.856 119.464 120.300 0.033 0.000 2.549 103 Y HA 0.492 5.042 4.550 0.000 0.000 0.339 103 Y C 0.796 176.715 175.900 0.033 0.000 1.053 103 Y CA -0.842 57.283 58.100 0.041 0.000 1.105 103 Y CB 1.435 39.912 38.460 0.028 0.000 1.258 103 Y HN 0.738 nan 8.280 nan 0.000 0.478 104 G N -0.115 108.791 108.800 0.177 0.000 2.664 104 G HA2 0.297 4.257 3.960 0.000 0.000 0.242 104 G HA3 0.297 4.257 3.960 0.000 0.000 0.242 104 G C 1.009 175.988 174.900 0.131 0.000 1.225 104 G CA -0.087 45.076 45.100 0.106 0.000 0.849 104 G HN 0.960 nan 8.290 nan 0.000 0.581 105 G N -0.901 107.955 108.800 0.094 0.000 2.625 105 G HA2 0.467 4.427 3.960 0.000 0.000 0.214 105 G HA3 0.467 4.427 3.960 0.000 0.000 0.214 105 G C 1.005 175.958 174.900 0.089 0.000 1.132 105 G CA 0.938 46.087 45.100 0.082 0.000 0.782 105 G HN 1.988 nan 8.290 nan 0.000 0.538 106 G N -1.975 106.899 108.800 0.123 0.000 2.675 106 G HA2 0.168 4.128 3.960 0.000 0.000 0.686 106 G HA3 0.168 4.128 3.960 0.000 0.000 0.686 106 G C -0.605 174.388 174.900 0.155 0.000 1.215 106 G CA -0.409 44.783 45.100 0.153 0.000 0.777 106 G HN 0.630 nan 8.290 nan 0.000 0.638 107 T N 0.860 115.538 114.554 0.208 0.000 2.847 107 T HA 0.528 4.878 4.350 0.000 0.000 0.291 107 T C 0.239 175.060 174.700 0.202 0.000 0.998 107 T CA -0.462 61.744 62.100 0.177 0.000 0.967 107 T CB 1.757 70.723 68.868 0.164 0.000 0.954 107 T HN 0.994 nan 8.240 nan 0.000 0.441 108 V N 4.598 124.594 119.914 0.136 0.000 2.389 108 V HA 0.266 4.386 4.120 0.000 0.000 0.264 108 V C 0.211 176.379 176.094 0.123 0.000 1.049 108 V CA -0.501 61.876 62.300 0.129 0.000 0.932 108 V CB 0.813 32.685 31.823 0.082 0.000 1.011 108 V HN 0.671 nan 8.190 nan 0.000 0.475 109 V N 4.644 124.663 119.914 0.174 0.000 2.394 109 V HA 0.422 4.542 4.120 0.000 0.000 0.282 109 V C 0.374 176.536 176.094 0.112 0.000 1.031 109 V CA -0.222 62.160 62.300 0.137 0.000 0.881 109 V CB 1.908 33.847 31.823 0.194 0.000 0.982 109 V HN 0.897 nan 8.190 nan 0.000 0.451 110 T N 4.611 119.205 114.554 0.067 0.000 2.809 110 T HA 0.449 4.799 4.350 0.000 0.000 0.296 110 T C -0.333 174.388 174.700 0.036 0.000 1.015 110 T CA -0.316 61.815 62.100 0.051 0.000 0.954 110 T CB 1.301 70.191 68.868 0.037 0.000 0.950 110 T HN 0.330 nan 8.240 nan 0.000 0.450 111 V N 5.095 125.032 119.914 0.039 0.000 2.383 111 V HA 0.315 4.435 4.120 0.000 0.000 0.275 111 V C 0.431 176.534 176.094 0.015 0.000 1.036 111 V CA -1.112 61.200 62.300 0.020 0.000 0.889 111 V CB 0.823 32.659 31.823 0.022 0.000 0.985 111 V HN 0.738 nan 8.190 nan 0.000 0.459 112 N N 3.035 121.737 118.700 0.004 0.000 2.508 112 N HA 0.384 5.124 4.740 0.000 0.000 0.264 112 N C 0.372 175.879 175.510 -0.005 0.000 1.216 112 N CA -0.044 53.007 53.050 0.002 0.000 0.943 112 N CB 1.450 39.935 38.487 -0.002 0.000 1.113 112 N HN 0.861 nan 8.380 nan 0.000 0.447 113 A N 1.153 123.973 122.820 -0.000 0.000 2.507 113 A HA 0.370 4.690 4.320 0.000 0.000 0.235 113 A C 0.574 178.128 177.584 -0.050 0.000 1.070 113 A CA -0.219 51.814 52.037 -0.007 0.000 0.768 113 A CB -0.197 18.811 19.000 0.013 0.000 1.011 113 A HN 0.755 nan 8.150 nan 0.000 0.502 114 A N 0.929 123.696 122.820 -0.089 0.000 2.531 114 A HA 0.458 4.778 4.320 0.000 0.000 0.236 114 A C 0.734 178.107 177.584 -0.352 0.000 1.062 114 A CA 0.492 52.379 52.037 -0.250 0.000 0.760 114 A CB -0.236 18.577 19.000 -0.313 0.000 0.995 114 A HN 2.218 nan 8.150 nan 0.000 0.501 115 A N 2.195 124.791 122.820 -0.373 0.000 2.540 115 A HA 0.544 4.864 4.320 0.000 0.000 0.340 115 A C 0.214 177.644 177.584 -0.255 0.000 1.424 115 A CA -0.412 51.509 52.037 -0.194 0.000 0.940 115 A CB -0.396 18.561 19.000 -0.071 0.000 1.149 115 A HN 0.987 nan 8.150 nan 0.000 0.505 116 H N 0.122 119.171 119.070 -0.036 0.000 2.592 116 H HA 0.140 4.696 4.556 0.000 0.000 0.265 116 H C 0.082 175.220 175.328 -0.316 0.000 0.955 116 H CA 0.486 56.424 56.048 -0.183 0.000 1.175 116 H CB 0.332 29.933 29.762 -0.267 0.000 1.433 116 H HN 0.816 nan 8.280 nan 0.000 0.537 117 H N -1.115 117.987 119.070 0.052 0.000 2.615 117 H HA 0.454 5.010 4.556 0.000 0.000 0.346 117 H C -0.254 175.064 175.328 -0.017 0.000 1.200 117 H CA -0.496 55.536 56.048 -0.027 0.000 1.264 117 H CB 0.931 30.613 29.762 -0.133 0.000 1.699 117 H HN 0.222 nan 8.280 nan 0.000 0.567 118 H N 0.000 119.168 119.070 0.164 0.000 2.539 118 H HA 0.000 4.556 4.556 0.000 0.000 0.296 118 H CA 0.000 56.097 56.048 0.082 0.000 1.023 118 H CB 0.000 29.796 29.762 0.057 0.000 1.292 118 H HN 0.000 nan 8.280 nan 0.000 0.496