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 2x18_1_H DATA FIRST_RESID 3 DATA SEQUENCE DVTIVKEGWV QKRGEYIKNW RPRYFLLKTD GSFIGYKEKP QDVDLPYPLN DATA SEQUENCE NFSVAKCQLM KTERPKPNTF IIRCLQWTTV IERTFHVDTP EEREEWTEAI DATA SEQUENCE QAVADRLQRQ EEERMN 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.307 176.300 0.011 0.000 2.045 3 D CA 0.000 54.005 54.000 0.009 0.000 0.868 3 D CB 0.000 40.804 40.800 0.007 0.000 0.688 4 V N 1.178 121.101 119.914 0.016 0.000 2.637 4 V HA 0.642 4.763 4.120 0.000 0.000 0.296 4 V C 1.160 177.266 176.094 0.021 0.000 1.046 4 V CA 0.748 63.061 62.300 0.021 0.000 1.066 4 V CB 0.790 32.630 31.823 0.028 0.000 0.968 4 V HN 1.104 nan 8.190 nan 0.000 0.483 5 T N 2.021 116.588 114.554 0.022 0.000 2.906 5 T HA 0.696 5.046 4.350 0.000 0.000 0.295 5 T C -0.587 174.131 174.700 0.031 0.000 1.075 5 T CA -0.815 61.297 62.100 0.021 0.000 1.005 5 T CB 1.460 70.333 68.868 0.010 0.000 1.136 5 T HN 0.281 nan 8.240 nan 0.000 0.498 6 I N 2.548 123.138 120.570 0.032 0.000 2.452 6 I HA 0.135 4.306 4.170 0.000 0.000 0.287 6 I C 1.101 177.227 176.117 0.015 0.000 1.079 6 I CA -0.347 60.979 61.300 0.043 0.000 1.387 6 I CB 1.203 39.233 38.000 0.050 0.000 1.404 6 I HN 0.521 nan 8.210 nan 0.000 0.522 7 V N 5.504 125.426 119.914 0.013 0.000 2.685 7 V HA 0.078 4.198 4.120 0.000 0.000 0.244 7 V C 0.606 176.646 176.094 -0.090 0.000 1.054 7 V CA 0.977 63.258 62.300 -0.031 0.000 1.076 7 V CB -0.243 31.564 31.823 -0.026 0.000 0.725 7 V HN 0.736 nan 8.190 nan 0.000 0.467 8 K N 0.456 120.804 120.400 -0.087 0.000 2.578 8 K HA 0.422 4.742 4.320 0.000 0.000 0.269 8 K C -1.640 174.890 176.600 -0.116 0.000 0.941 8 K CA -0.576 55.561 56.287 -0.251 0.000 0.847 8 K CB 2.102 34.234 32.500 -0.613 0.000 1.397 8 K HN 0.402 nan 8.250 nan 0.000 0.422 9 E N 1.593 121.705 120.200 -0.148 0.000 2.383 9 E HA 0.810 5.160 4.350 0.000 0.000 0.275 9 E C -0.649 175.888 176.600 -0.105 0.000 0.918 9 E CA -1.299 55.102 56.400 0.003 0.000 0.764 9 E CB 2.331 32.069 29.700 0.065 0.000 1.252 9 E HN 0.733 nan 8.360 nan 0.000 0.449 10 G N 0.453 109.065 108.800 -0.314 0.000 2.316 10 G HA2 0.229 4.189 3.960 0.000 0.000 0.296 10 G HA3 0.229 4.189 3.960 0.000 0.000 0.296 10 G C -2.105 172.625 174.900 -0.283 0.000 1.399 10 G CA -1.195 43.789 45.100 -0.194 0.000 0.833 10 G HN 0.419 nan 8.290 nan 0.000 0.565 11 W N 0.511 121.913 121.300 0.169 0.000 2.272 11 W HA 0.516 5.176 4.660 0.001 0.000 0.318 11 W C 0.756 177.413 176.519 0.231 0.000 1.255 11 W CA 0.045 57.535 57.345 0.243 0.000 1.200 11 W CB 1.609 31.234 29.460 0.275 0.000 1.170 11 W HN 0.554 nan 8.180 nan 0.000 0.549 12 V N 0.503 120.695 119.914 0.463 0.000 3.130 12 V HA 0.516 4.636 4.120 0.000 0.000 0.310 12 V C -0.680 175.547 176.094 0.221 0.000 1.158 12 V CA -1.524 60.940 62.300 0.273 0.000 1.029 12 V CB 1.828 33.738 31.823 0.144 0.000 1.057 12 V HN 0.508 nan 8.190 nan 0.000 0.436 13 Q N 1.792 121.572 119.800 -0.034 0.000 2.256 13 Q HA 0.504 4.844 4.340 0.000 0.000 0.254 13 Q C -0.882 175.192 176.000 0.123 0.000 0.916 13 Q CA -0.420 55.343 55.803 -0.068 0.000 0.932 13 Q CB 2.257 30.636 28.738 -0.598 0.000 1.207 13 Q HN 0.748 nan 8.270 nan 0.000 0.426 14 K N 2.562 123.096 120.400 0.222 0.000 2.378 14 K HA 0.339 4.659 4.320 0.000 0.000 0.252 14 K C -0.745 175.839 176.600 -0.027 0.000 0.931 14 K CA -0.672 55.601 56.287 -0.023 0.000 0.794 14 K CB 1.419 33.847 32.500 -0.121 0.000 1.181 14 K HN 0.497 nan 8.250 nan 0.000 0.425 15 R N 1.568 121.849 120.500 -0.365 0.000 2.537 15 R HA 0.095 4.435 4.340 0.000 0.000 0.280 15 R C 0.512 176.607 176.300 -0.342 0.000 1.058 15 R CA -0.022 55.742 56.100 -0.561 0.000 1.057 15 R CB 0.761 30.556 30.300 -0.842 0.000 0.973 15 R HN 0.803 nan 8.270 nan 0.000 0.438 16 G N 1.150 109.805 108.800 -0.242 0.000 2.636 16 G HA2 -0.057 3.904 3.960 0.000 0.000 0.246 16 G HA3 -0.057 3.904 3.960 0.000 0.000 0.246 16 G C 0.514 175.307 174.900 -0.179 0.000 1.216 16 G CA -0.420 44.595 45.100 -0.141 0.000 0.854 16 G HN 0.652 nan 8.290 nan 0.000 0.572 17 E N 0.390 120.506 120.200 -0.140 0.000 2.318 17 E HA 0.003 4.353 4.350 0.000 0.000 0.193 17 E C 0.947 177.320 176.600 -0.378 0.000 0.998 17 E CA 0.842 57.075 56.400 -0.278 0.000 0.859 17 E CB 0.301 29.817 29.700 -0.306 0.000 0.812 17 E HN 0.723 nan 8.360 nan 0.000 0.492 18 Y N 0.139 120.373 120.300 -0.110 0.000 2.583 18 Y HA 0.248 4.798 4.550 0.000 0.000 0.270 18 Y C 1.301 177.145 175.900 -0.093 0.000 1.113 18 Y CA -0.196 57.850 58.100 -0.090 0.000 1.307 18 Y CB 0.537 38.955 38.460 -0.070 0.000 1.369 18 Y HN -0.201 nan 8.280 nan 0.000 0.506 19 I N 1.777 122.402 120.570 0.091 0.000 2.365 19 I HA 0.109 4.279 4.170 0.000 0.000 0.291 19 I C 0.622 176.692 176.117 -0.078 0.000 1.004 19 I CA -0.056 61.243 61.300 -0.003 0.000 1.311 19 I CB 1.423 39.424 38.000 0.002 0.000 1.401 19 I HN 0.126 nan 8.210 nan 0.000 0.491 20 K N 3.735 124.059 120.400 -0.126 0.000 2.487 20 K HA -0.009 4.311 4.320 0.000 0.000 0.192 20 K C 0.396 176.802 176.600 -0.323 0.000 1.027 20 K CA -0.118 56.029 56.287 -0.233 0.000 1.054 20 K CB -0.419 31.941 32.500 -0.233 0.000 0.824 20 K HN 0.675 nan 8.250 nan 0.000 0.510 21 N N 0.528 119.112 118.700 -0.193 0.000 2.273 21 N HA -0.169 4.571 4.740 0.000 0.000 0.227 21 N C -0.761 174.651 175.510 -0.163 0.000 1.292 21 N CA 0.298 53.266 53.050 -0.138 0.000 0.875 21 N CB 0.151 38.630 38.487 -0.014 0.000 1.105 21 N HN 0.006 nan 8.380 nan 0.000 0.434 22 W N -0.491 120.815 121.300 0.010 0.000 2.417 22 W HA 0.510 5.170 4.660 0.000 0.000 0.317 22 W C 0.555 177.083 176.519 0.015 0.000 1.121 22 W CA -0.787 56.566 57.345 0.013 0.000 1.208 22 W CB 1.090 30.595 29.460 0.075 0.000 1.253 22 W HN 0.106 nan 8.180 nan 0.000 0.533 23 R N 2.389 123.052 120.500 0.272 0.000 2.740 23 R HA 0.414 4.755 4.340 0.000 0.000 0.273 23 R C -2.801 173.622 176.300 0.205 0.000 0.998 23 R CA -2.366 53.845 56.100 0.185 0.000 0.900 23 R CB 1.337 31.716 30.300 0.131 0.000 1.223 23 R HN 0.126 nan 8.270 nan 0.000 0.466 24 P HA 0.312 nan 4.420 nan 0.000 0.275 24 P C -0.631 176.928 177.300 0.432 0.000 1.227 24 P CA -0.353 62.940 63.100 0.321 0.000 0.781 24 P CB 0.759 32.606 31.700 0.246 0.000 0.906 25 R N 2.059 122.874 120.500 0.524 0.000 2.651 25 R HA 0.336 4.676 4.340 0.000 0.000 0.278 25 R C -1.366 175.083 176.300 0.249 0.000 1.010 25 R CA -0.798 55.523 56.100 0.368 0.000 0.896 25 R CB 1.459 31.976 30.300 0.361 0.000 1.211 25 R HN 0.497 nan 8.270 nan 0.000 0.456 26 Y N 2.362 122.469 120.300 -0.322 0.000 2.404 26 Y HA 0.390 4.941 4.550 0.000 0.000 0.344 26 Y C -0.924 174.821 175.900 -0.259 0.000 0.970 26 Y CA -0.375 57.374 58.100 -0.584 0.000 1.180 26 Y CB 0.458 38.270 38.460 -1.080 0.000 1.138 26 Y HN 0.437 nan 8.280 nan 0.000 0.510 27 F N 5.418 125.091 119.950 -0.462 0.000 2.458 27 F HA 0.547 5.074 4.527 0.000 0.000 0.330 27 F C -1.110 174.639 175.800 -0.084 0.000 1.082 27 F CA -0.788 57.014 58.000 -0.330 0.000 0.995 27 F CB 1.298 39.902 39.000 -0.661 0.000 1.170 27 F HN 0.232 nan 8.300 nan 0.000 0.478 28 L N 4.146 125.504 121.223 0.223 0.000 2.356 28 L HA 0.481 4.821 4.340 0.000 0.000 0.277 28 L C -1.081 176.070 176.870 0.469 0.000 0.996 28 L CA -0.524 54.511 54.840 0.325 0.000 0.822 28 L CB 1.592 43.805 42.059 0.257 0.000 1.256 28 L HN 0.405 nan 8.230 nan 0.000 0.413 29 L N 4.332 125.878 121.223 0.538 0.000 2.272 29 L HA 0.566 4.906 4.340 0.000 0.000 0.289 29 L C -0.476 176.522 176.870 0.214 0.000 1.032 29 L CA 0.072 55.180 54.840 0.448 0.000 0.810 29 L CB 0.634 42.919 42.059 0.377 0.000 1.205 29 L HN 0.505 nan 8.230 nan 0.000 0.422 30 K N 1.636 122.134 120.400 0.164 0.000 2.238 30 K HA 0.417 4.737 4.320 0.000 0.000 0.239 30 K C 0.949 177.588 176.600 0.065 0.000 0.987 30 K CA 0.052 56.398 56.287 0.098 0.000 0.857 30 K CB 1.750 34.306 32.500 0.092 0.000 1.154 30 K HN 0.713 nan 8.250 nan 0.000 0.439 31 T N -2.360 112.219 114.554 0.043 0.000 2.977 31 T HA -0.150 4.200 4.350 0.000 0.000 0.271 31 T C 1.081 175.800 174.700 0.031 0.000 1.105 31 T CA 1.452 63.568 62.100 0.027 0.000 1.116 31 T CB -0.362 68.516 68.868 0.017 0.000 0.878 31 T HN 0.698 nan 8.240 nan 0.000 0.509 32 D N 1.046 121.471 120.400 0.042 0.000 2.363 32 D HA 0.207 4.847 4.640 0.000 0.000 0.226 32 D C 1.674 178.009 176.300 0.057 0.000 1.020 32 D CA 0.581 54.608 54.000 0.045 0.000 0.892 32 D CB -0.836 39.992 40.800 0.047 0.000 0.900 32 D HN 0.590 nan 8.370 nan 0.000 0.531 33 G N 0.103 108.940 108.800 0.062 0.000 2.195 33 G HA2 -0.292 3.668 3.960 0.000 0.000 0.246 33 G HA3 -0.292 3.668 3.960 0.000 0.000 0.246 33 G C 0.392 175.363 174.900 0.117 0.000 0.984 33 G CA 0.327 45.474 45.100 0.078 0.000 0.633 33 G HN 0.850 nan 8.290 nan 0.000 0.525 34 S N -0.179 115.589 115.700 0.113 0.000 2.549 34 S HA 0.610 5.080 4.470 0.000 0.000 0.283 34 S C -0.479 174.231 174.600 0.184 0.000 1.320 34 S CA -0.232 58.039 58.200 0.119 0.000 1.058 34 S CB 1.584 64.835 63.200 0.084 0.000 0.882 34 S HN 1.160 nan 8.310 nan 0.000 0.498 35 F N 3.229 123.098 119.950 -0.136 0.000 2.610 35 F HA 0.568 5.095 4.527 0.000 0.000 0.355 35 F C -1.140 174.496 175.800 -0.274 0.000 1.140 35 F CA -1.838 56.045 58.000 -0.195 0.000 1.037 35 F CB 0.632 39.418 39.000 -0.357 0.000 1.287 35 F HN 0.591 nan 8.300 nan 0.000 0.457 36 I N 4.610 125.042 120.570 -0.230 0.000 2.406 36 I HA 0.560 4.730 4.170 0.000 0.000 0.290 36 I C 0.396 175.905 176.117 -1.012 0.000 0.999 36 I CA -0.884 60.115 61.300 -0.501 0.000 1.124 36 I CB 1.874 39.690 38.000 -0.307 0.000 1.289 36 I HN 0.653 nan 8.210 nan 0.000 0.441 37 G N 5.227 113.133 108.800 -1.491 0.000 2.388 37 G HA2 0.672 4.632 3.960 0.000 0.000 0.330 37 G HA3 0.672 4.632 3.960 0.000 0.000 0.330 37 G C -1.552 172.730 174.900 -1.031 0.000 1.142 37 G CA -0.236 43.734 45.100 -1.883 0.000 0.908 37 G HN 0.420 nan 8.290 nan 0.000 0.473 38 Y N -0.076 119.934 120.300 -0.482 0.000 2.570 38 Y HA 0.393 4.943 4.550 0.000 0.000 0.345 38 Y C 1.456 177.296 175.900 -0.101 0.000 1.014 38 Y CA -1.031 56.942 58.100 -0.212 0.000 1.063 38 Y CB 2.774 41.140 38.460 -0.157 0.000 1.272 38 Y HN 0.574 nan 8.280 nan 0.000 0.477 39 K N 0.481 120.982 120.400 0.167 0.000 2.097 39 K HA -0.075 4.245 4.320 0.000 0.000 0.206 39 K C -0.034 176.737 176.600 0.284 0.000 1.049 39 K CA 1.755 58.160 56.287 0.197 0.000 0.933 39 K CB 0.283 32.877 32.500 0.158 0.000 0.717 39 K HN 0.724 nan 8.250 nan 0.000 0.442 40 E N -0.803 119.497 120.200 0.167 0.000 2.456 40 E HA 0.268 4.619 4.350 0.000 0.000 0.278 40 E C -1.392 175.048 176.600 -0.267 0.000 1.034 40 E CA -1.196 55.274 56.400 0.116 0.000 0.846 40 E CB 0.218 30.057 29.700 0.232 0.000 1.460 40 E HN 0.149 nan 8.360 nan 0.000 0.463 41 K N 1.275 121.357 120.400 -0.530 0.000 2.484 41 K HA 0.121 4.441 4.320 0.000 0.000 0.280 41 K C -1.607 174.678 176.600 -0.524 0.000 1.013 41 K CA -0.829 54.915 56.287 -0.906 0.000 1.029 41 K CB 0.564 32.548 32.500 -0.859 0.000 0.902 41 K HN 0.347 nan 8.250 nan 0.000 0.481 42 P HA -0.184 nan 4.420 nan 0.000 0.216 42 P C 0.788 177.905 177.300 -0.305 0.000 1.150 42 P CA 1.311 64.094 63.100 -0.529 0.000 0.837 42 P CB 0.254 31.534 31.700 -0.700 0.000 0.786 43 Q N 0.068 119.707 119.800 -0.269 0.000 2.156 43 Q HA -0.200 4.140 4.340 0.000 0.000 0.211 43 Q C 1.429 177.349 176.000 -0.133 0.000 0.995 43 Q CA 1.969 57.669 55.803 -0.171 0.000 0.877 43 Q CB -0.979 27.669 28.738 -0.150 0.000 0.920 43 Q HN 0.338 nan 8.270 nan 0.000 0.416 44 D N -0.753 119.561 120.400 -0.144 0.000 2.340 44 D HA 0.044 4.684 4.640 0.000 0.000 0.220 44 D C -0.035 176.228 176.300 -0.062 0.000 1.039 44 D CA 0.293 54.242 54.000 -0.085 0.000 0.866 44 D CB 0.307 41.066 40.800 -0.067 0.000 0.913 44 D HN 0.200 nan 8.370 nan 0.000 0.523 45 V N -1.614 118.253 119.914 -0.079 0.000 3.007 45 V HA 0.338 4.458 4.120 0.000 0.000 0.311 45 V C 0.667 176.730 176.094 -0.051 0.000 1.120 45 V CA -0.924 61.348 62.300 -0.046 0.000 0.980 45 V CB 2.525 34.331 31.823 -0.028 0.000 1.033 45 V HN -0.150 nan 8.190 nan 0.000 0.429 46 D N 2.455 122.840 120.400 -0.026 0.000 2.149 46 D HA -0.047 4.594 4.640 0.000 0.000 0.201 46 D C 0.659 176.937 176.300 -0.037 0.000 0.972 46 D CA 1.077 55.060 54.000 -0.028 0.000 0.835 46 D CB 0.351 41.146 40.800 -0.009 0.000 0.966 46 D HN 0.548 nan 8.370 nan 0.000 0.476 47 L N 1.641 122.858 121.223 -0.011 0.000 2.529 47 L HA 0.294 4.635 4.340 0.000 0.000 0.246 47 L C -2.471 174.413 176.870 0.023 0.000 1.394 47 L CA -1.479 53.347 54.840 -0.023 0.000 0.906 47 L CB 1.884 43.995 42.059 0.086 0.000 1.170 47 L HN -0.173 nan 8.230 nan 0.000 0.501 48 P HA 0.096 nan 4.420 nan 0.000 0.247 48 P C -0.735 176.669 177.300 0.173 0.000 1.756 48 P CA -0.195 62.950 63.100 0.075 0.000 1.117 48 P CB -0.185 31.450 31.700 -0.108 0.000 1.869 49 Y N 3.655 124.028 120.300 0.122 0.000 2.544 49 Y HA 0.135 4.686 4.550 0.000 0.000 0.330 49 Y C -1.302 174.618 175.900 0.034 0.000 1.136 49 Y CA -1.604 56.540 58.100 0.073 0.000 1.417 49 Y CB -0.323 38.154 38.460 0.027 0.000 1.229 49 Y HN 0.323 nan 8.280 nan 0.000 0.532 50 P HA 0.062 nan 4.420 nan 0.000 0.271 50 P C 0.145 177.337 177.300 -0.179 0.000 1.216 50 P CA 0.086 62.977 63.100 -0.348 0.000 0.776 50 P CB 0.777 32.220 31.700 -0.428 0.000 0.881 51 L N 1.198 122.274 121.223 -0.245 0.000 2.416 51 L HA 0.127 4.467 4.340 0.000 0.000 0.216 51 L C 0.161 176.952 176.870 -0.132 0.000 1.098 51 L CA 0.847 55.610 54.840 -0.129 0.000 0.840 51 L CB -0.345 41.664 42.059 -0.083 0.000 0.981 51 L HN 0.423 nan 8.230 nan 0.000 0.462 52 N N -0.013 118.539 118.700 -0.246 0.000 2.287 52 N HA 0.336 5.077 4.740 0.000 0.000 0.289 52 N C -1.074 174.325 175.510 -0.185 0.000 1.066 52 N CA -0.557 52.425 53.050 -0.113 0.000 0.841 52 N CB 1.326 39.830 38.487 0.028 0.000 1.599 52 N HN -0.151 nan 8.380 nan 0.000 0.476 53 N N 2.288 120.987 118.700 -0.002 0.000 2.571 53 N HA 0.368 5.108 4.740 0.000 0.000 0.286 53 N C -1.981 173.627 175.510 0.164 0.000 1.138 53 N CA -0.475 52.550 53.050 -0.043 0.000 0.859 53 N CB 0.585 39.047 38.487 -0.041 0.000 1.414 53 N HN 0.511 nan 8.380 nan 0.000 0.529 54 F N -0.008 120.020 119.950 0.130 0.000 2.664 54 F HA 0.695 5.222 4.527 0.000 0.000 0.317 54 F C -0.219 175.772 175.800 0.318 0.000 1.108 54 F CA -1.104 57.019 58.000 0.206 0.000 0.957 54 F CB 1.085 40.171 39.000 0.144 0.000 1.365 54 F HN 0.114 nan 8.300 nan 0.000 0.475 55 S N 0.047 116.124 115.700 0.628 0.000 2.525 55 S HA 0.545 5.015 4.470 0.000 0.000 0.290 55 S C 0.266 175.188 174.600 0.536 0.000 1.152 55 S CA -0.132 58.328 58.200 0.433 0.000 1.072 55 S CB 1.504 64.880 63.200 0.293 0.000 1.027 55 S HN 1.349 nan 8.310 nan 0.000 0.500 56 V N 2.516 122.623 119.914 0.322 0.000 3.596 56 V HA 0.573 4.694 4.120 0.000 0.000 0.289 56 V C 0.843 176.980 176.094 0.071 0.000 1.336 56 V CA 0.082 62.508 62.300 0.210 0.000 1.137 56 V CB -1.041 30.833 31.823 0.085 0.000 0.966 56 V HN 0.899 nan 8.190 nan 0.000 0.428 57 A N 1.262 124.127 122.820 0.075 0.000 2.567 57 A HA 0.290 4.610 4.320 0.000 0.000 0.240 57 A C 1.133 178.698 177.584 -0.032 0.000 1.053 57 A CA 0.736 52.786 52.037 0.022 0.000 0.755 57 A CB -0.429 18.594 19.000 0.038 0.000 0.978 57 A HN 0.735 nan 8.150 nan 0.000 0.507 58 K N -0.321 120.053 120.400 -0.043 0.000 3.069 58 K HA -0.225 4.095 4.320 0.000 0.000 0.267 58 K C 0.406 176.938 176.600 -0.114 0.000 1.082 58 K CA 0.749 56.994 56.287 -0.070 0.000 0.782 58 K CB -2.865 29.593 32.500 -0.069 0.000 1.230 58 K HN 1.110 nan 8.250 nan 0.000 0.488 59 C N -0.746 118.487 119.300 -0.111 0.000 2.580 59 C HA 0.436 4.896 4.460 0.000 0.000 0.371 59 C C 0.646 175.574 174.990 -0.104 0.000 1.308 59 C CA -0.785 58.139 59.018 -0.155 0.000 2.428 59 C CB 0.739 28.407 27.740 -0.120 0.000 2.529 59 C HN 0.371 nan 8.230 nan 0.000 0.657 60 Q N 0.882 120.617 119.800 -0.108 0.000 2.274 60 Q HA 0.771 5.111 4.340 0.000 0.000 0.260 60 Q C -1.075 174.921 176.000 -0.007 0.000 0.974 60 Q CA -0.390 55.381 55.803 -0.053 0.000 0.876 60 Q CB 1.928 30.634 28.738 -0.054 0.000 1.297 60 Q HN 0.716 nan 8.270 nan 0.000 0.446 61 L N 2.190 123.425 121.223 0.021 0.000 2.386 61 L HA 0.623 4.963 4.340 0.000 0.000 0.271 61 L C -0.890 176.025 176.870 0.075 0.000 0.993 61 L CA -0.707 54.174 54.840 0.068 0.000 0.819 61 L CB 1.713 43.803 42.059 0.052 0.000 1.294 61 L HN 0.461 nan 8.230 nan 0.000 0.414 62 M N 2.434 122.106 119.600 0.119 0.000 2.457 62 M HA 0.485 4.965 4.480 0.000 0.000 0.300 62 M C -1.096 175.299 176.300 0.159 0.000 1.141 62 M CA -0.700 54.666 55.300 0.110 0.000 0.901 62 M CB 2.549 35.204 32.600 0.092 0.000 1.687 62 M HN 0.439 nan 8.290 nan 0.000 0.449 63 K N 1.511 121.991 120.400 0.133 0.000 2.292 63 K HA 0.740 5.061 4.320 0.000 0.000 0.257 63 K C -0.334 176.341 176.600 0.125 0.000 0.940 63 K CA -0.532 55.850 56.287 0.158 0.000 0.811 63 K CB 2.216 34.794 32.500 0.129 0.000 1.120 63 K HN 0.832 nan 8.250 nan 0.000 0.428 64 T N -1.477 113.161 114.554 0.140 0.000 2.883 64 T HA 0.362 4.712 4.350 0.000 0.000 0.296 64 T C 0.035 174.795 174.700 0.100 0.000 1.117 64 T CA -0.846 61.318 62.100 0.107 0.000 1.006 64 T CB 1.722 70.653 68.868 0.104 0.000 1.191 64 T HN 0.394 nan 8.240 nan 0.000 0.508 65 E N -0.009 120.233 120.200 0.070 0.000 2.562 65 E HA 0.241 4.592 4.350 0.000 0.000 0.214 65 E C -0.022 176.600 176.600 0.036 0.000 0.979 65 E CA -0.177 56.252 56.400 0.049 0.000 1.002 65 E CB 0.674 30.397 29.700 0.037 0.000 1.048 65 E HN 0.406 nan 8.360 nan 0.000 0.488 66 R N 1.095 121.626 120.500 0.052 0.000 2.621 66 R HA 0.311 4.651 4.340 0.000 0.000 0.284 66 R C -1.818 174.527 176.300 0.074 0.000 0.998 66 R CA -1.438 54.692 56.100 0.049 0.000 0.895 66 R CB 1.347 31.670 30.300 0.037 0.000 1.195 66 R HN -0.146 nan 8.270 nan 0.000 0.450 67 P HA 0.014 nan 4.420 nan 0.000 0.225 67 P C -0.181 177.149 177.300 0.049 0.000 1.156 67 P CA 0.793 63.940 63.100 0.078 0.000 0.787 67 P CB 0.704 32.467 31.700 0.105 0.000 0.802 68 K N 0.737 121.164 120.400 0.046 0.000 2.221 68 K HA 0.419 4.740 4.320 0.000 0.000 0.258 68 K C -2.651 173.873 176.600 -0.126 0.000 0.944 68 K CA -2.577 53.626 56.287 -0.140 0.000 0.823 68 K CB 1.576 33.818 32.500 -0.429 0.000 1.113 68 K HN -0.094 nan 8.250 nan 0.000 0.431 69 P HA 0.037 nan 4.420 nan 0.000 0.268 69 P C -0.505 176.778 177.300 -0.029 0.000 1.208 69 P CA 0.099 63.162 63.100 -0.061 0.000 0.777 69 P CB 0.315 31.983 31.700 -0.052 0.000 0.875 70 N N -1.999 116.741 118.700 0.067 0.000 2.754 70 N HA -0.121 4.619 4.740 0.000 0.000 0.248 70 N C -0.688 174.977 175.510 0.258 0.000 1.093 70 N CA 1.009 54.155 53.050 0.159 0.000 0.699 70 N CB -2.309 36.276 38.487 0.164 0.000 1.016 70 N HN 0.384 nan 8.380 nan 0.000 0.552 71 T N 1.229 115.920 114.554 0.229 0.000 2.845 71 T HA 0.600 4.951 4.350 0.000 0.000 0.288 71 T C 0.273 175.198 174.700 0.374 0.000 0.980 71 T CA -0.463 61.808 62.100 0.285 0.000 1.071 71 T CB 0.584 69.598 68.868 0.242 0.000 0.941 71 T HN 0.269 nan 8.240 nan 0.000 0.487 72 F N 1.150 121.252 119.950 0.252 0.000 2.563 72 F HA 0.851 5.378 4.527 0.000 0.000 0.316 72 F C -1.095 174.878 175.800 0.288 0.000 1.076 72 F CA -1.527 56.600 58.000 0.211 0.000 0.921 72 F CB 0.960 40.047 39.000 0.145 0.000 1.209 72 F HN 0.297 nan 8.300 nan 0.000 0.462 73 I N 3.972 124.743 120.570 0.335 0.000 2.465 73 I HA 0.466 4.637 4.170 0.000 0.000 0.291 73 I C -0.725 175.562 176.117 0.282 0.000 1.014 73 I CA -0.775 60.675 61.300 0.249 0.000 1.093 73 I CB 2.141 40.233 38.000 0.154 0.000 1.267 73 I HN 0.577 nan 8.210 nan 0.000 0.431 74 I N 5.762 126.527 120.570 0.325 0.000 2.474 74 I HA 0.535 4.706 4.170 0.000 0.000 0.294 74 I C -0.317 175.932 176.117 0.220 0.000 1.005 74 I CA -0.715 60.757 61.300 0.286 0.000 1.113 74 I CB 1.624 39.894 38.000 0.450 0.000 1.289 74 I HN 0.451 nan 8.210 nan 0.000 0.436 75 R N 4.444 124.929 120.500 -0.025 0.000 2.561 75 R HA 0.680 5.021 4.340 0.000 0.000 0.297 75 R C -1.631 174.340 176.300 -0.547 0.000 0.969 75 R CA -0.557 55.436 56.100 -0.179 0.000 0.879 75 R CB 2.224 32.482 30.300 -0.069 0.000 1.178 75 R HN 0.617 nan 8.270 nan 0.000 0.445 76 C N 2.715 121.398 119.300 -1.028 0.000 2.634 76 C HA 0.237 4.697 4.460 0.000 0.000 0.313 76 C C 1.719 176.369 174.990 -0.567 0.000 1.198 76 C CA -0.716 57.721 59.018 -0.967 0.000 1.605 76 C CB 1.372 28.182 27.740 -1.551 0.000 2.196 76 C HN 0.945 nan 8.230 nan 0.000 0.486 77 L N 2.798 123.829 121.223 -0.320 0.000 2.021 77 L HA -0.206 4.134 4.340 0.000 0.000 0.215 77 L C 2.603 179.423 176.870 -0.084 0.000 1.074 77 L CA 2.244 56.993 54.840 -0.152 0.000 0.760 77 L CB -0.366 41.630 42.059 -0.104 0.000 0.889 77 L HN 0.884 nan 8.230 nan 0.000 0.433 78 Q N -1.840 117.910 119.800 -0.083 0.000 2.444 78 Q HA -0.159 4.181 4.340 0.000 0.000 0.206 78 Q C 0.053 176.189 176.000 0.226 0.000 0.948 78 Q CA 0.302 56.141 55.803 0.060 0.000 0.946 78 Q CB -0.734 28.054 28.738 0.084 0.000 1.027 78 Q HN 0.546 nan 8.270 nan 0.000 0.513 79 W N 3.521 124.803 121.300 -0.030 0.000 1.395 79 W HA 0.205 4.865 4.660 0.000 0.000 0.451 79 W C 1.060 177.543 176.519 -0.060 0.000 0.619 79 W CA 0.092 57.404 57.345 -0.056 0.000 2.212 79 W CB -0.818 28.589 29.460 -0.088 0.000 1.537 79 W HN 0.221 nan 8.180 nan 0.000 0.275 80 T N -4.114 110.528 114.554 0.147 0.000 3.055 80 T HA -0.116 4.234 4.350 0.000 0.000 0.265 80 T C 1.598 176.313 174.700 0.025 0.000 1.111 80 T CA 1.564 63.706 62.100 0.069 0.000 1.118 80 T CB 0.093 68.989 68.868 0.045 0.000 0.909 80 T HN 0.047 nan 8.240 nan 0.000 0.501 81 T N 2.393 116.947 114.554 -0.000 0.000 2.735 81 T HA 0.005 4.355 4.350 0.000 0.000 0.256 81 T C 2.199 176.845 174.700 -0.091 0.000 1.042 81 T CA 1.594 63.659 62.100 -0.060 0.000 1.147 81 T CB -0.391 68.417 68.868 -0.100 0.000 0.865 81 T HN 0.474 nan 8.240 nan 0.000 0.421 82 V N -0.820 119.024 119.914 -0.116 0.000 3.174 82 V HA 0.253 4.374 4.120 0.000 0.000 0.254 82 V C 1.529 177.585 176.094 -0.064 0.000 1.120 82 V CA 0.587 62.794 62.300 -0.155 0.000 1.114 82 V CB -0.714 30.939 31.823 -0.284 0.000 0.756 82 V HN 0.615 nan 8.190 nan 0.000 0.467 83 I N -0.549 120.046 120.570 0.042 0.000 4.639 83 I HA -0.307 3.863 4.170 0.000 0.000 0.047 83 I C 0.607 176.840 176.117 0.194 0.000 0.623 83 I CA 1.978 63.335 61.300 0.094 0.000 0.827 83 I CB -1.219 36.795 38.000 0.023 0.000 0.758 83 I HN 0.800 nan 8.210 nan 0.000 0.158 84 E N 2.311 122.584 120.200 0.122 0.000 2.413 84 E HA 0.788 5.138 4.350 0.000 0.000 0.277 84 E C -0.920 175.693 176.600 0.021 0.000 0.958 84 E CA -1.077 55.428 56.400 0.176 0.000 0.779 84 E CB 2.350 32.105 29.700 0.093 0.000 1.278 84 E HN 0.265 nan 8.360 nan 0.000 0.456 85 R N 0.609 121.148 120.500 0.065 0.000 2.637 85 R HA 0.551 4.891 4.340 0.000 0.000 0.291 85 R C -1.070 175.137 176.300 -0.156 0.000 0.963 85 R CA -0.771 55.223 56.100 -0.177 0.000 0.901 85 R CB 2.449 32.578 30.300 -0.285 0.000 1.160 85 R HN 0.539 nan 8.270 nan 0.000 0.457 86 T N 3.019 117.277 114.554 -0.494 0.000 2.841 86 T HA 0.554 4.904 4.350 0.000 0.000 0.285 86 T C -1.094 173.279 174.700 -0.545 0.000 0.991 86 T CA -0.494 61.410 62.100 -0.327 0.000 0.966 86 T CB 0.645 69.358 68.868 -0.259 0.000 0.962 86 T HN 0.258 nan 8.240 nan 0.000 0.438 87 F N 2.730 122.576 119.950 -0.173 0.000 2.576 87 F HA 0.583 5.110 4.527 0.000 0.000 0.313 87 F C 0.419 176.125 175.800 -0.157 0.000 1.078 87 F CA -0.984 56.815 58.000 -0.334 0.000 0.921 87 F CB 1.920 40.133 39.000 -1.312 0.000 1.232 87 F HN 0.640 nan 8.300 nan 0.000 0.459 88 H N 0.034 119.095 119.070 -0.014 0.000 2.980 88 H HA 0.856 5.413 4.556 0.000 0.000 0.367 88 H C -1.788 173.564 175.328 0.040 0.000 1.206 88 H CA -1.060 54.950 56.048 -0.064 0.000 1.126 88 H CB 1.426 31.001 29.762 -0.311 0.000 1.838 88 H HN 0.607 nan 8.280 nan 0.000 0.552 89 V N -0.724 119.349 119.914 0.265 0.000 3.164 89 V HA 0.282 4.402 4.120 0.000 0.000 0.313 89 V C 0.433 176.681 176.094 0.256 0.000 1.188 89 V CA -0.578 61.872 62.300 0.249 0.000 1.058 89 V CB 1.758 33.807 31.823 0.377 0.000 1.110 89 V HN 0.926 nan 8.190 nan 0.000 0.453 90 D N 0.632 121.148 120.400 0.195 0.000 2.289 90 D HA 0.100 4.740 4.640 0.000 0.000 0.207 90 D C 0.760 177.130 176.300 0.116 0.000 0.966 90 D CA 1.510 55.595 54.000 0.142 0.000 0.868 90 D CB 0.176 41.041 40.800 0.109 0.000 0.943 90 D HN 1.080 nan 8.370 nan 0.000 0.514 91 T N -4.081 110.552 114.554 0.131 0.000 2.903 91 T HA 0.405 4.755 4.350 0.000 0.000 0.299 91 T C -2.271 172.495 174.700 0.110 0.000 1.093 91 T CA -1.562 60.597 62.100 0.100 0.000 1.002 91 T CB 2.312 71.228 68.868 0.079 0.000 1.127 91 T HN -0.330 nan 8.240 nan 0.000 0.488 92 P HA -0.010 nan 4.420 nan 0.000 0.219 92 P C 0.921 178.259 177.300 0.064 0.000 1.150 92 P CA 1.042 64.191 63.100 0.080 0.000 0.814 92 P CB 0.244 31.979 31.700 0.057 0.000 0.787 93 E N 0.367 120.595 120.200 0.048 0.000 2.077 93 E HA -0.204 4.146 4.350 0.000 0.000 0.193 93 E C 2.122 178.732 176.600 0.017 0.000 0.989 93 E CA 1.254 57.667 56.400 0.022 0.000 0.800 93 E CB -0.738 28.970 29.700 0.014 0.000 0.746 93 E HN 0.262 nan 8.360 nan 0.000 0.452 94 E N 0.795 121.029 120.200 0.057 0.000 2.077 94 E HA -0.174 4.176 4.350 0.000 0.000 0.193 94 E C 2.029 178.707 176.600 0.129 0.000 0.989 94 E CA 1.267 57.712 56.400 0.075 0.000 0.800 94 E CB -0.021 29.778 29.700 0.164 0.000 0.746 94 E HN 0.148 nan 8.360 nan 0.000 0.452 95 R N 0.201 120.804 120.500 0.171 0.000 2.073 95 R HA -0.200 4.140 4.340 0.000 0.000 0.234 95 R C 2.097 178.380 176.300 -0.028 0.000 1.134 95 R CA 1.859 58.051 56.100 0.154 0.000 0.952 95 R CB -0.252 30.179 30.300 0.218 0.000 0.850 95 R HN 0.092 nan 8.270 nan 0.000 0.433 96 E N 0.675 120.865 120.200 -0.016 0.000 2.150 96 E HA -0.164 4.186 4.350 0.000 0.000 0.193 96 E C 1.606 178.143 176.600 -0.106 0.000 0.985 96 E CA 1.599 57.965 56.400 -0.057 0.000 0.814 96 E CB 0.066 29.748 29.700 -0.030 0.000 0.752 96 E HN 0.445 nan 8.360 nan 0.000 0.466 97 E N -0.789 119.333 120.200 -0.130 0.000 2.058 97 E HA -0.215 4.135 4.350 0.000 0.000 0.194 97 E C 1.981 178.417 176.600 -0.274 0.000 0.997 97 E CA 1.351 57.618 56.400 -0.222 0.000 0.801 97 E CB -0.386 29.135 29.700 -0.299 0.000 0.746 97 E HN 0.438 nan 8.360 nan 0.000 0.450 98 W N 0.936 122.056 121.300 -0.300 0.000 2.355 98 W HA -0.179 4.481 4.660 0.000 0.000 0.309 98 W C 2.932 179.138 176.519 -0.521 0.000 1.206 98 W CA 1.735 58.801 57.345 -0.466 0.000 1.284 98 W CB -0.393 28.594 29.460 -0.789 0.000 1.145 98 W HN 0.170 nan 8.180 nan 0.000 0.502 99 T N -2.522 111.862 114.554 -0.284 0.000 2.942 99 T HA -0.082 4.268 4.350 0.000 0.000 0.265 99 T C 1.321 175.940 174.700 -0.136 0.000 1.062 99 T CA 1.324 63.283 62.100 -0.235 0.000 1.139 99 T CB -0.408 68.349 68.868 -0.184 0.000 0.883 99 T HN 0.185 nan 8.240 nan 0.000 0.468 100 E N 1.668 121.794 120.200 -0.123 0.000 2.051 100 E HA 0.001 4.351 4.350 0.000 0.000 0.192 100 E C 2.630 179.169 176.600 -0.102 0.000 0.991 100 E CA 1.126 57.467 56.400 -0.099 0.000 0.799 100 E CB -0.363 29.281 29.700 -0.094 0.000 0.748 100 E HN 0.658 nan 8.360 nan 0.000 0.449 101 A N 1.031 123.775 122.820 -0.125 0.000 1.873 101 A HA -0.162 4.158 4.320 0.000 0.000 0.215 101 A C 2.193 179.717 177.584 -0.100 0.000 1.186 101 A CA 1.082 53.048 52.037 -0.118 0.000 0.616 101 A CB -0.588 18.318 19.000 -0.157 0.000 0.823 101 A HN 0.133 nan 8.150 nan 0.000 0.442 102 I N -0.850 119.648 120.570 -0.120 0.000 2.179 102 I HA -0.286 3.884 4.170 0.000 0.000 0.242 102 I C 2.789 178.848 176.117 -0.096 0.000 1.088 102 I CA 1.866 63.078 61.300 -0.148 0.000 1.357 102 I CB -0.259 37.611 38.000 -0.217 0.000 1.051 102 I HN 0.394 nan 8.210 nan 0.000 0.409 103 Q N 1.135 120.886 119.800 -0.082 0.000 2.119 103 Q HA -0.143 4.197 4.340 0.000 0.000 0.201 103 Q C 2.110 178.080 176.000 -0.050 0.000 0.972 103 Q CA 2.109 57.877 55.803 -0.058 0.000 0.847 103 Q CB -0.284 28.423 28.738 -0.051 0.000 0.903 103 Q HN 0.494 nan 8.270 nan 0.000 0.433 104 A N -0.669 122.118 122.820 -0.054 0.000 1.898 104 A HA -0.110 4.210 4.320 0.000 0.000 0.216 104 A C 2.261 179.824 177.584 -0.036 0.000 1.181 104 A CA 1.543 53.553 52.037 -0.044 0.000 0.620 104 A CB -0.820 18.150 19.000 -0.050 0.000 0.819 104 A HN 0.263 nan 8.150 nan 0.000 0.442 105 V N -0.041 119.849 119.914 -0.040 0.000 2.287 105 V HA -0.279 3.841 4.120 0.000 0.000 0.248 105 V C 3.081 179.164 176.094 -0.018 0.000 1.053 105 V CA 2.040 64.325 62.300 -0.025 0.000 1.027 105 V CB -1.293 30.516 31.823 -0.023 0.000 0.646 105 V HN 0.620 nan 8.190 nan 0.000 0.447 106 A N -0.090 122.715 122.820 -0.025 0.000 1.908 106 A HA -0.275 4.045 4.320 0.000 0.000 0.218 106 A C 1.988 179.561 177.584 -0.018 0.000 1.181 106 A CA 2.155 54.180 52.037 -0.020 0.000 0.627 106 A CB -0.688 18.295 19.000 -0.029 0.000 0.818 106 A HN 0.557 nan 8.150 nan 0.000 0.445 107 D N -0.852 119.535 120.400 -0.022 0.000 2.097 107 D HA -0.156 4.484 4.640 0.000 0.000 0.195 107 D C 2.077 178.369 176.300 -0.014 0.000 0.989 107 D CA 1.461 55.449 54.000 -0.019 0.000 0.827 107 D CB -0.352 40.435 40.800 -0.022 0.000 0.966 107 D HN 0.510 nan 8.370 nan 0.000 0.456 108 R N 0.284 120.776 120.500 -0.014 0.000 2.091 108 R HA -0.063 4.277 4.340 0.000 0.000 0.238 108 R C 2.443 178.741 176.300 -0.004 0.000 1.136 108 R CA 0.788 56.883 56.100 -0.009 0.000 0.959 108 R CB -0.273 30.022 30.300 -0.009 0.000 0.856 108 R HN 0.163 nan 8.270 nan 0.000 0.437 109 L N -0.317 120.905 121.223 -0.001 0.000 2.083 109 L HA -0.230 4.111 4.340 0.000 0.000 0.209 109 L C 2.846 179.716 176.870 0.001 0.000 1.083 109 L CA 1.653 56.495 54.840 0.004 0.000 0.752 109 L CB -0.620 41.445 42.059 0.010 0.000 0.899 109 L HN 0.274 nan 8.230 nan 0.000 0.433 110 Q N -0.316 119.482 119.800 -0.004 0.000 2.083 110 Q HA -0.119 4.221 4.340 0.000 0.000 0.198 110 Q C 2.444 178.441 176.000 -0.005 0.000 0.969 110 Q CA 1.078 56.877 55.803 -0.006 0.000 0.838 110 Q CB -0.125 28.606 28.738 -0.011 0.000 0.900 110 Q HN 0.440 nan 8.270 nan 0.000 0.436 111 R N 0.197 120.694 120.500 -0.006 0.000 2.092 111 R HA 0.006 4.347 4.340 0.000 0.000 0.231 111 R C 2.442 178.740 176.300 -0.003 0.000 1.119 111 R CA 1.691 57.788 56.100 -0.006 0.000 0.970 111 R CB -0.568 29.728 30.300 -0.007 0.000 0.864 111 R HN 0.597 nan 8.270 nan 0.000 0.440 112 Q N 0.310 120.109 119.800 -0.002 0.000 2.084 112 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 112 Q C 1.967 177.968 176.000 0.002 0.000 0.978 112 Q CA 1.555 57.358 55.803 0.001 0.000 0.844 112 Q CB -0.066 28.674 28.738 0.003 0.000 0.898 112 Q HN 0.195 nan 8.270 nan 0.000 0.426 113 E N 1.433 121.634 120.200 0.002 0.000 2.038 113 E HA -0.221 4.130 4.350 0.000 0.000 0.195 113 E C 1.515 178.115 176.600 0.001 0.000 1.000 113 E CA 1.772 58.174 56.400 0.003 0.000 0.803 113 E CB -0.027 29.675 29.700 0.003 0.000 0.750 113 E HN 0.342 nan 8.360 nan 0.000 0.448 114 E N 0.282 120.482 120.200 -0.001 0.000 2.085 114 E HA -0.221 4.129 4.350 0.000 0.000 0.194 114 E C 2.103 178.702 176.600 -0.001 0.000 0.994 114 E CA 1.457 57.856 56.400 -0.001 0.000 0.801 114 E CB -0.207 29.491 29.700 -0.003 0.000 0.743 114 E HN 0.448 nan 8.360 nan 0.000 0.453 115 E N -0.295 119.905 120.200 -0.001 0.000 2.333 115 E HA -0.164 4.186 4.350 0.000 0.000 0.198 115 E C 2.156 178.757 176.600 0.001 0.000 1.007 115 E CA 0.946 57.346 56.400 -0.000 0.000 0.845 115 E CB -0.145 29.555 29.700 -0.001 0.000 0.766 115 E HN 0.220 nan 8.360 nan 0.000 0.507 116 R N 0.365 120.866 120.500 0.002 0.000 2.310 116 R HA 0.104 4.444 4.340 0.000 0.000 0.202 116 R C 0.956 177.258 176.300 0.002 0.000 0.933 116 R CA 0.655 56.757 56.100 0.003 0.000 1.054 116 R CB -0.342 29.961 30.300 0.004 0.000 0.985 116 R HN -0.039 nan 8.270 nan 0.000 0.489 117 M N 0.459 120.060 119.600 0.002 0.000 2.598 117 M HA 0.349 4.829 4.480 0.000 0.000 0.317 117 M C -0.538 175.763 176.300 0.001 0.000 1.201 117 M CA -1.741 53.560 55.300 0.001 0.000 0.971 117 M CB 1.562 34.162 32.600 0.001 0.000 1.657 117 M HN 0.266 nan 8.290 nan 0.000 0.470 118 N N 0.000 118.700 118.700 0.001 0.000 1.763 118 N HA 0.000 4.740 4.740 0.000 0.000 0.220 118 N CA 0.000 53.050 53.050 0.000 0.000 0.885 118 N CB 0.000 38.487 38.487 0.001 0.000 1.341 118 N HN 0.000 nan 8.380 nan 0.000 0.667