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_E 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 0.000 176.306 176.300 0.010 0.000 2.045 3 D CA 0.000 54.004 54.000 0.007 0.000 0.868 3 D CB 0.000 40.803 40.800 0.005 0.000 0.688 4 V N 1.815 121.736 119.914 0.013 0.000 2.461 4 V HA 0.809 4.929 4.120 -0.001 0.000 0.275 4 V C 1.110 177.216 176.094 0.019 0.000 1.047 4 V CA 0.341 62.652 62.300 0.018 0.000 0.955 4 V CB 0.893 32.730 31.823 0.023 0.000 0.988 4 V HN 1.051 nan 8.190 nan 0.000 0.471 5 T N 2.335 116.901 114.554 0.020 0.000 2.907 5 T HA 0.715 5.065 4.350 -0.001 0.000 0.290 5 T C -0.477 174.242 174.700 0.031 0.000 1.066 5 T CA -0.810 61.302 62.100 0.020 0.000 1.012 5 T CB 1.623 70.497 68.868 0.011 0.000 1.184 5 T HN 0.293 nan 8.240 nan 0.000 0.522 6 I N 2.335 122.925 120.570 0.033 0.000 2.371 6 I HA 0.185 4.354 4.170 -0.001 0.000 0.290 6 I C 1.014 177.144 176.117 0.022 0.000 1.028 6 I CA -0.566 60.763 61.300 0.048 0.000 1.345 6 I CB 1.557 39.593 38.000 0.059 0.000 1.407 6 I HN 0.513 nan 8.210 nan 0.000 0.501 7 V N 5.435 125.362 119.914 0.021 0.000 2.500 7 V HA 0.059 4.179 4.120 -0.001 0.000 0.243 7 V C 0.615 176.661 176.094 -0.079 0.000 1.039 7 V CA 1.092 63.377 62.300 -0.025 0.000 1.053 7 V CB -0.191 31.618 31.823 -0.024 0.000 0.695 7 V HN 0.719 nan 8.190 nan 0.000 0.463 8 K N 0.394 120.752 120.400 -0.071 0.000 2.557 8 K HA 0.427 4.747 4.320 -0.001 0.000 0.261 8 K C -1.628 174.926 176.600 -0.077 0.000 0.932 8 K CA -0.573 55.576 56.287 -0.231 0.000 0.829 8 K CB 2.121 34.258 32.500 -0.604 0.000 1.358 8 K HN 0.432 nan 8.250 nan 0.000 0.430 9 E N 1.622 121.760 120.200 -0.104 0.000 2.383 9 E HA 0.814 5.164 4.350 -0.001 0.000 0.275 9 E C -0.555 176.003 176.600 -0.071 0.000 0.918 9 E CA -1.325 55.105 56.400 0.049 0.000 0.764 9 E CB 2.336 32.101 29.700 0.109 0.000 1.252 9 E HN 0.733 nan 8.360 nan 0.000 0.449 10 G N 0.450 109.066 108.800 -0.306 0.000 2.320 10 G HA2 0.201 4.160 3.960 -0.001 0.000 0.297 10 G HA3 0.201 4.160 3.960 -0.001 0.000 0.297 10 G C -2.059 172.632 174.900 -0.348 0.000 1.344 10 G CA -1.212 43.714 45.100 -0.290 0.000 0.851 10 G HN 0.423 nan 8.290 nan 0.000 0.567 11 W N 0.540 121.900 121.300 0.100 0.000 2.266 11 W HA 0.494 5.154 4.660 -0.001 0.000 0.317 11 W C 0.791 177.430 176.519 0.201 0.000 1.310 11 W CA 0.177 57.641 57.345 0.199 0.000 1.207 11 W CB 1.469 31.078 29.460 0.248 0.000 1.199 11 W HN 0.564 nan 8.180 nan 0.000 0.544 12 V N 0.662 120.837 119.914 0.435 0.000 3.078 12 V HA 0.507 4.627 4.120 -0.001 0.000 0.311 12 V C -0.649 175.565 176.094 0.199 0.000 1.138 12 V CA -1.486 60.962 62.300 0.248 0.000 1.007 12 V CB 1.909 33.804 31.823 0.120 0.000 1.045 12 V HN 0.461 nan 8.190 nan 0.000 0.432 13 Q N 1.906 121.669 119.800 -0.061 0.000 2.257 13 Q HA 0.492 4.831 4.340 -0.001 0.000 0.255 13 Q C -0.948 175.090 176.000 0.063 0.000 0.920 13 Q CA -0.356 55.383 55.803 -0.107 0.000 0.927 13 Q CB 2.375 30.715 28.738 -0.664 0.000 1.229 13 Q HN 0.789 nan 8.270 nan 0.000 0.433 14 K N 2.567 123.062 120.400 0.159 0.000 2.397 14 K HA 0.338 4.658 4.320 -0.001 0.000 0.253 14 K C -0.687 175.887 176.600 -0.044 0.000 0.932 14 K CA -0.628 55.597 56.287 -0.104 0.000 0.795 14 K CB 1.466 33.820 32.500 -0.244 0.000 1.159 14 K HN 0.472 nan 8.250 nan 0.000 0.424 15 R N 1.602 121.908 120.500 -0.323 0.000 2.491 15 R HA 0.097 4.437 4.340 -0.001 0.000 0.283 15 R C 0.507 176.617 176.300 -0.317 0.000 1.072 15 R CA -0.038 55.768 56.100 -0.490 0.000 1.048 15 R CB 0.773 30.615 30.300 -0.763 0.000 0.983 15 R HN 0.808 nan 8.270 nan 0.000 0.450 16 G N 1.299 109.969 108.800 -0.218 0.000 2.614 16 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.239 16 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.239 16 G C 0.255 175.056 174.900 -0.165 0.000 1.240 16 G CA -0.360 44.663 45.100 -0.129 0.000 0.842 16 G HN 0.713 nan 8.290 nan 0.000 0.584 17 E N 0.291 120.417 120.200 -0.123 0.000 2.447 17 E HA 0.068 4.418 4.350 -0.001 0.000 0.195 17 E C 0.680 177.086 176.600 -0.323 0.000 1.028 17 E CA 0.390 56.646 56.400 -0.239 0.000 0.876 17 E CB 0.357 29.886 29.700 -0.284 0.000 0.885 17 E HN 0.710 nan 8.360 nan 0.000 0.500 18 Y N 0.017 120.253 120.300 -0.107 0.000 2.447 18 Y HA 0.242 4.792 4.550 -0.001 0.000 0.286 18 Y C 1.080 176.926 175.900 -0.090 0.000 1.153 18 Y CA -0.099 57.949 58.100 -0.087 0.000 1.241 18 Y CB 0.727 39.147 38.460 -0.066 0.000 1.284 18 Y HN -0.182 nan 8.280 nan 0.000 0.520 19 I N 1.480 122.105 120.570 0.091 0.000 2.331 19 I HA 0.138 4.308 4.170 -0.001 0.000 0.292 19 I C 0.602 176.674 176.117 -0.075 0.000 0.998 19 I CA -0.193 61.106 61.300 -0.002 0.000 1.267 19 I CB 1.631 39.632 38.000 0.001 0.000 1.386 19 I HN 0.108 nan 8.210 nan 0.000 0.476 20 K N 3.400 123.725 120.400 -0.124 0.000 2.486 20 K HA -0.027 4.293 4.320 -0.001 0.000 0.194 20 K C 0.351 176.761 176.600 -0.316 0.000 1.033 20 K CA -0.033 56.117 56.287 -0.229 0.000 1.004 20 K CB -0.357 32.002 32.500 -0.234 0.000 0.798 20 K HN 0.681 nan 8.250 nan 0.000 0.495 21 N N 0.812 119.397 118.700 -0.191 0.000 2.292 21 N HA -0.176 4.563 4.740 -0.001 0.000 0.242 21 N C -0.866 174.580 175.510 -0.107 0.000 1.243 21 N CA 0.311 53.279 53.050 -0.137 0.000 0.851 21 N CB 0.133 38.608 38.487 -0.021 0.000 1.093 21 N HN 0.014 nan 8.380 nan 0.000 0.450 22 W N 0.871 122.175 121.300 0.005 0.000 2.266 22 W HA 0.365 5.025 4.660 -0.001 0.000 0.317 22 W C 0.767 177.289 176.519 0.006 0.000 1.310 22 W CA -0.668 56.679 57.345 0.004 0.000 1.207 22 W CB 0.742 30.243 29.460 0.069 0.000 1.199 22 W HN 0.122 nan 8.180 nan 0.000 0.544 23 R N 2.920 123.569 120.500 0.247 0.000 2.725 23 R HA 0.412 4.751 4.340 -0.001 0.000 0.277 23 R C -2.699 173.716 176.300 0.192 0.000 0.987 23 R CA -2.571 53.634 56.100 0.174 0.000 0.901 23 R CB 1.119 31.493 30.300 0.123 0.000 1.207 23 R HN 0.111 nan 8.270 nan 0.000 0.463 24 P HA 0.220 nan 4.420 nan 0.000 0.271 24 P C -0.554 177.009 177.300 0.439 0.000 1.216 24 P CA -0.125 63.163 63.100 0.314 0.000 0.771 24 P CB 0.696 32.537 31.700 0.235 0.000 0.864 25 R N 2.135 122.953 120.500 0.529 0.000 2.651 25 R HA 0.333 4.672 4.340 -0.001 0.000 0.278 25 R C -1.334 175.096 176.300 0.218 0.000 1.010 25 R CA -0.800 55.529 56.100 0.382 0.000 0.896 25 R CB 1.529 32.062 30.300 0.388 0.000 1.211 25 R HN 0.483 nan 8.270 nan 0.000 0.456 26 Y N 2.183 122.265 120.300 -0.363 0.000 2.454 26 Y HA 0.386 4.935 4.550 -0.001 0.000 0.345 26 Y C -0.977 174.760 175.900 -0.272 0.000 0.970 26 Y CA -0.411 57.319 58.100 -0.617 0.000 1.204 26 Y CB 0.418 38.233 38.460 -1.075 0.000 1.122 26 Y HN 0.429 nan 8.280 nan 0.000 0.514 27 F N 5.354 125.005 119.950 -0.498 0.000 2.458 27 F HA 0.560 5.087 4.527 -0.001 0.000 0.330 27 F C -1.117 174.607 175.800 -0.127 0.000 1.082 27 F CA -0.772 57.009 58.000 -0.366 0.000 0.995 27 F CB 1.305 39.871 39.000 -0.724 0.000 1.170 27 F HN 0.227 nan 8.300 nan 0.000 0.478 28 L N 4.226 125.554 121.223 0.174 0.000 2.349 28 L HA 0.470 4.810 4.340 -0.001 0.000 0.278 28 L C -1.057 176.091 176.870 0.464 0.000 0.996 28 L CA -0.535 54.491 54.840 0.310 0.000 0.825 28 L CB 1.563 43.766 42.059 0.239 0.000 1.243 28 L HN 0.394 nan 8.230 nan 0.000 0.412 29 L N 4.335 125.894 121.223 0.561 0.000 2.282 29 L HA 0.573 4.913 4.340 -0.001 0.000 0.288 29 L C -0.440 176.560 176.870 0.217 0.000 1.033 29 L CA 0.117 55.233 54.840 0.461 0.000 0.807 29 L CB 0.517 42.791 42.059 0.358 0.000 1.209 29 L HN 0.517 nan 8.230 nan 0.000 0.423 30 K N 1.809 122.307 120.400 0.163 0.000 2.258 30 K HA 0.430 4.750 4.320 -0.001 0.000 0.236 30 K C 0.874 177.510 176.600 0.060 0.000 1.008 30 K CA 0.007 56.351 56.287 0.095 0.000 0.869 30 K CB 1.600 34.153 32.500 0.088 0.000 1.171 30 K HN 0.687 nan 8.250 nan 0.000 0.447 31 T N -2.444 112.134 114.554 0.040 0.000 3.007 31 T HA -0.127 4.222 4.350 -0.001 0.000 0.270 31 T C 1.025 175.740 174.700 0.026 0.000 1.107 31 T CA 1.262 63.376 62.100 0.024 0.000 1.118 31 T CB -0.318 68.559 68.868 0.015 0.000 0.889 31 T HN 0.682 nan 8.240 nan 0.000 0.506 32 D N 0.795 121.216 120.400 0.036 0.000 2.328 32 D HA 0.234 4.874 4.640 -0.001 0.000 0.226 32 D C 1.625 177.954 176.300 0.048 0.000 1.066 32 D CA 0.463 54.486 54.000 0.037 0.000 0.861 32 D CB -0.653 40.170 40.800 0.037 0.000 0.912 32 D HN 0.552 nan 8.370 nan 0.000 0.521 33 G N 0.313 109.144 108.800 0.052 0.000 2.195 33 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.246 33 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.246 33 G C 0.365 175.324 174.900 0.098 0.000 0.984 33 G CA 0.288 45.428 45.100 0.065 0.000 0.633 33 G HN 0.822 nan 8.290 nan 0.000 0.525 34 S N -0.114 115.643 115.700 0.095 0.000 2.549 34 S HA 0.632 5.101 4.470 -0.001 0.000 0.279 34 S C -0.483 174.213 174.600 0.160 0.000 1.321 34 S CA -0.367 57.891 58.200 0.096 0.000 1.054 34 S CB 1.589 64.827 63.200 0.063 0.000 0.899 34 S HN 1.064 nan 8.310 nan 0.000 0.497 35 F N 3.410 123.254 119.950 -0.176 0.000 2.500 35 F HA 0.588 5.114 4.527 -0.000 0.000 0.349 35 F C -0.968 174.684 175.800 -0.248 0.000 1.127 35 F CA -1.950 55.928 58.000 -0.203 0.000 0.998 35 F CB 0.671 39.426 39.000 -0.409 0.000 1.237 35 F HN 0.587 nan 8.300 nan 0.000 0.439 36 I N 4.617 125.062 120.570 -0.208 0.000 2.433 36 I HA 0.569 4.738 4.170 -0.001 0.000 0.292 36 I C 0.289 175.802 176.117 -1.008 0.000 1.001 36 I CA -0.889 60.124 61.300 -0.479 0.000 1.119 36 I CB 1.961 39.797 38.000 -0.273 0.000 1.289 36 I HN 0.659 nan 8.210 nan 0.000 0.438 37 G N 5.162 113.097 108.800 -1.443 0.000 2.461 37 G HA2 0.680 4.639 3.960 -0.001 0.000 0.323 37 G HA3 0.680 4.639 3.960 -0.001 0.000 0.323 37 G C -1.645 172.642 174.900 -1.021 0.000 1.229 37 G CA -0.250 43.753 45.100 -1.829 0.000 0.941 37 G HN 0.401 nan 8.290 nan 0.000 0.477 38 Y N 0.282 120.306 120.300 -0.460 0.000 2.570 38 Y HA 0.415 4.964 4.550 -0.001 0.000 0.345 38 Y C 1.493 177.335 175.900 -0.097 0.000 1.014 38 Y CA -0.888 57.091 58.100 -0.203 0.000 1.063 38 Y CB 2.578 40.948 38.460 -0.150 0.000 1.272 38 Y HN 0.482 nan 8.280 nan 0.000 0.477 39 K N 1.015 121.509 120.400 0.156 0.000 2.057 39 K HA 0.036 4.356 4.320 -0.001 0.000 0.207 39 K C 0.330 177.095 176.600 0.275 0.000 1.049 39 K CA 1.881 58.280 56.287 0.188 0.000 0.931 39 K CB -0.451 32.136 32.500 0.146 0.000 0.714 39 K HN 0.864 nan 8.250 nan 0.000 0.440 40 E N -0.171 120.135 120.200 0.177 0.000 2.378 40 E HA 0.465 4.814 4.350 -0.001 0.000 0.265 40 E C -0.829 175.645 176.600 -0.209 0.000 0.932 40 E CA -0.699 55.791 56.400 0.150 0.000 0.795 40 E CB 0.829 30.605 29.700 0.127 0.000 1.296 40 E HN 0.401 nan 8.360 nan 0.000 0.438 41 K N 2.324 122.480 120.400 -0.406 0.000 2.395 41 K HA 0.124 4.443 4.320 -0.001 0.000 0.283 41 K C -2.034 174.223 176.600 -0.571 0.000 1.068 41 K CA -1.100 54.582 56.287 -1.008 0.000 1.039 41 K CB 0.119 32.051 32.500 -0.947 0.000 0.924 41 K HN 0.338 nan 8.250 nan 0.000 0.468 42 P HA 0.002 nan 4.420 nan 0.000 0.271 42 P C -0.773 176.327 177.300 -0.333 0.000 1.226 42 P CA -0.012 62.775 63.100 -0.522 0.000 0.765 42 P CB 0.875 31.991 31.700 -0.973 0.000 0.835 43 Q N 2.001 121.676 119.800 -0.207 0.000 2.443 43 Q HA 0.019 4.359 4.340 -0.001 0.000 0.232 43 Q C 0.862 176.791 176.000 -0.120 0.000 1.026 43 Q CA -0.187 55.537 55.803 -0.132 0.000 0.924 43 Q CB 0.554 29.247 28.738 -0.075 0.000 1.256 43 Q HN 0.412 nan 8.270 nan 0.000 0.519 44 D N 0.444 120.795 120.400 -0.081 0.000 2.123 44 D HA -0.158 4.481 4.640 -0.001 0.000 0.196 44 D C 1.753 178.033 176.300 -0.034 0.000 0.992 44 D CA 1.562 55.525 54.000 -0.063 0.000 0.833 44 D CB -0.277 40.499 40.800 -0.039 0.000 0.954 44 D HN 0.475 nan 8.370 nan 0.000 0.455 45 V N -0.960 118.951 119.914 -0.004 0.000 2.867 45 V HA -0.143 3.976 4.120 -0.001 0.000 0.260 45 V C 1.183 177.355 176.094 0.131 0.000 1.099 45 V CA 1.684 64.017 62.300 0.056 0.000 1.122 45 V CB -0.349 31.502 31.823 0.047 0.000 0.708 45 V HN -0.051 nan 8.190 nan 0.000 0.490 46 D N 0.235 120.672 120.400 0.062 0.000 2.346 46 D HA 0.166 4.805 4.640 -0.001 0.000 0.206 46 D C 2.069 178.434 176.300 0.109 0.000 1.001 46 D CA 0.584 54.666 54.000 0.136 0.000 0.871 46 D CB 0.212 41.006 40.800 -0.010 0.000 0.943 46 D HN 0.455 nan 8.370 nan 0.000 0.518 47 L N 1.039 122.233 121.223 -0.048 0.000 2.081 47 L HA -0.138 4.201 4.340 -0.001 0.000 0.212 47 L C -0.575 176.321 176.870 0.042 0.000 1.080 47 L CA 1.251 56.066 54.840 -0.041 0.000 0.754 47 L CB -1.558 40.455 42.059 -0.075 0.000 0.893 47 L HN 0.030 nan 8.230 nan 0.000 0.433 48 P HA -0.099 nan 4.420 nan 0.000 0.245 48 P C -0.412 176.528 177.300 -0.601 0.000 1.212 48 P CA 0.989 63.785 63.100 -0.508 0.000 0.774 48 P CB 0.015 31.234 31.700 -0.802 0.000 0.999 49 Y N 0.347 120.727 120.300 0.133 0.000 2.525 49 Y HA 0.324 4.874 4.550 -0.001 0.000 0.365 49 Y C -2.067 173.858 175.900 0.041 0.000 0.929 49 Y CA -3.266 54.878 58.100 0.073 0.000 1.196 49 Y CB -0.194 38.305 38.460 0.066 0.000 1.232 49 Y HN 0.020 nan 8.280 nan 0.000 0.613 50 P HA 0.183 nan 4.420 nan 0.000 0.276 50 P C 0.619 177.774 177.300 -0.243 0.000 1.244 50 P CA -0.265 62.547 63.100 -0.480 0.000 0.801 50 P CB 1.930 33.135 31.700 -0.825 0.000 1.006 51 L N 0.237 121.294 121.223 -0.276 0.000 2.375 51 L HA 0.093 4.433 4.340 -0.001 0.000 0.215 51 L C 0.298 177.085 176.870 -0.137 0.000 1.108 51 L CA 0.860 55.616 54.840 -0.141 0.000 0.830 51 L CB -0.445 41.562 42.059 -0.087 0.000 0.959 51 L HN 0.432 nan 8.230 nan 0.000 0.457 52 N N -0.129 118.419 118.700 -0.254 0.000 2.287 52 N HA 0.374 5.114 4.740 -0.001 0.000 0.289 52 N C -1.086 174.302 175.510 -0.204 0.000 1.066 52 N CA -0.556 52.425 53.050 -0.114 0.000 0.841 52 N CB 1.363 39.867 38.487 0.028 0.000 1.599 52 N HN -0.163 nan 8.380 nan 0.000 0.476 53 N N 1.851 120.538 118.700 -0.020 0.000 2.812 53 N HA 0.341 5.081 4.740 -0.001 0.000 0.262 53 N C -2.071 173.508 175.510 0.115 0.000 1.241 53 N CA -0.582 52.423 53.050 -0.075 0.000 0.854 53 N CB 0.417 38.850 38.487 -0.089 0.000 1.506 53 N HN 0.477 nan 8.380 nan 0.000 0.576 54 F N -0.011 120.013 119.950 0.124 0.000 2.664 54 F HA 0.748 5.275 4.527 -0.001 0.000 0.317 54 F C 0.011 175.989 175.800 0.296 0.000 1.108 54 F CA -1.149 56.952 58.000 0.169 0.000 0.957 54 F CB 1.161 40.202 39.000 0.068 0.000 1.365 54 F HN 0.125 nan 8.300 nan 0.000 0.475 55 S N 0.089 116.132 115.700 0.572 0.000 2.541 55 S HA 0.516 4.985 4.470 -0.001 0.000 0.283 55 S C 0.385 175.316 174.600 0.551 0.000 1.196 55 S CA -0.168 58.278 58.200 0.411 0.000 1.062 55 S CB 1.465 64.834 63.200 0.282 0.000 1.009 55 S HN 1.277 nan 8.310 nan 0.000 0.502 56 V N 2.541 122.651 119.914 0.327 0.000 3.596 56 V HA 0.551 4.671 4.120 -0.001 0.000 0.289 56 V C 0.880 177.024 176.094 0.083 0.000 1.336 56 V CA 0.086 62.521 62.300 0.224 0.000 1.137 56 V CB -1.184 30.689 31.823 0.084 0.000 0.966 56 V HN 0.901 nan 8.190 nan 0.000 0.428 57 A N 1.230 124.102 122.820 0.086 0.000 2.584 57 A HA 0.259 4.578 4.320 -0.001 0.000 0.239 57 A C 1.174 178.745 177.584 -0.022 0.000 1.043 57 A CA 0.812 52.867 52.037 0.031 0.000 0.756 57 A CB -0.396 18.631 19.000 0.045 0.000 0.963 57 A HN 0.723 nan 8.150 nan 0.000 0.511 58 K N -0.459 119.918 120.400 -0.038 0.000 3.088 58 K HA -0.233 4.087 4.320 -0.001 0.000 0.273 58 K C 0.474 177.007 176.600 -0.112 0.000 1.111 58 K CA 0.799 57.046 56.287 -0.066 0.000 0.803 58 K CB -2.855 29.605 32.500 -0.067 0.000 1.226 58 K HN 1.145 nan 8.250 nan 0.000 0.485 59 C N -0.512 118.723 119.300 -0.109 0.000 2.656 59 C HA 0.389 4.848 4.460 -0.001 0.000 0.391 59 C C 0.652 175.578 174.990 -0.107 0.000 1.300 59 C CA -0.702 58.224 59.018 -0.154 0.000 2.302 59 C CB 0.650 28.324 27.740 -0.111 0.000 2.655 59 C HN 0.364 nan 8.230 nan 0.000 0.656 60 Q N 1.014 120.747 119.800 -0.112 0.000 2.309 60 Q HA 0.763 5.102 4.340 -0.001 0.000 0.264 60 Q C -1.013 174.980 176.000 -0.011 0.000 1.008 60 Q CA -0.400 55.370 55.803 -0.056 0.000 0.853 60 Q CB 1.961 30.665 28.738 -0.057 0.000 1.314 60 Q HN 0.732 nan 8.270 nan 0.000 0.448 61 L N 2.217 123.451 121.223 0.017 0.000 2.381 61 L HA 0.631 4.971 4.340 -0.001 0.000 0.268 61 L C -0.750 176.163 176.870 0.072 0.000 0.997 61 L CA -0.535 54.344 54.840 0.065 0.000 0.818 61 L CB 1.792 43.882 42.059 0.052 0.000 1.310 61 L HN 0.502 nan 8.230 nan 0.000 0.416 62 M N 2.461 122.131 119.600 0.116 0.000 2.457 62 M HA 0.475 4.955 4.480 -0.001 0.000 0.300 62 M C -1.208 175.186 176.300 0.157 0.000 1.141 62 M CA -0.729 54.637 55.300 0.109 0.000 0.901 62 M CB 2.888 35.544 32.600 0.092 0.000 1.687 62 M HN 0.403 nan 8.290 nan 0.000 0.449 63 K N 1.913 122.392 120.400 0.131 0.000 2.244 63 K HA 0.688 5.008 4.320 -0.001 0.000 0.260 63 K C -0.583 176.091 176.600 0.123 0.000 0.951 63 K CA -0.575 55.804 56.287 0.155 0.000 0.826 63 K CB 2.089 34.664 32.500 0.125 0.000 1.108 63 K HN 0.789 nan 8.250 nan 0.000 0.433 64 T N -1.361 113.276 114.554 0.137 0.000 2.864 64 T HA 0.355 4.704 4.350 -0.001 0.000 0.299 64 T C 0.038 174.797 174.700 0.098 0.000 1.166 64 T CA -0.852 61.311 62.100 0.105 0.000 1.007 64 T CB 1.740 70.670 68.868 0.104 0.000 1.219 64 T HN 0.387 nan 8.240 nan 0.000 0.506 65 E N 0.055 120.297 120.200 0.069 0.000 2.562 65 E HA 0.257 4.607 4.350 -0.001 0.000 0.214 65 E C -0.039 176.582 176.600 0.034 0.000 0.979 65 E CA -0.210 56.218 56.400 0.047 0.000 1.002 65 E CB 0.661 30.383 29.700 0.036 0.000 1.048 65 E HN 0.396 nan 8.360 nan 0.000 0.488 66 R N 0.945 121.476 120.500 0.052 0.000 2.604 66 R HA 0.299 4.638 4.340 -0.001 0.000 0.281 66 R C -1.852 174.495 176.300 0.078 0.000 1.020 66 R CA -1.376 54.754 56.100 0.050 0.000 0.899 66 R CB 1.319 31.642 30.300 0.038 0.000 1.205 66 R HN -0.148 nan 8.270 nan 0.000 0.450 67 P HA 0.007 nan 4.420 nan 0.000 0.225 67 P C -0.211 177.122 177.300 0.054 0.000 1.156 67 P CA 0.805 63.956 63.100 0.084 0.000 0.787 67 P CB 0.712 32.480 31.700 0.112 0.000 0.802 68 K N 0.759 121.186 120.400 0.045 0.000 2.221 68 K HA 0.413 4.733 4.320 -0.001 0.000 0.258 68 K C -2.675 173.836 176.600 -0.147 0.000 0.944 68 K CA -2.571 53.618 56.287 -0.163 0.000 0.823 68 K CB 1.751 33.929 32.500 -0.537 0.000 1.113 68 K HN -0.090 nan 8.250 nan 0.000 0.431 69 P HA 0.031 nan 4.420 nan 0.000 0.268 69 P C -0.545 176.732 177.300 -0.039 0.000 1.208 69 P CA 0.062 63.121 63.100 -0.068 0.000 0.777 69 P CB 0.284 31.953 31.700 -0.052 0.000 0.875 70 N N -1.886 116.850 118.700 0.059 0.000 2.758 70 N HA -0.117 4.623 4.740 -0.001 0.000 0.248 70 N C -0.682 174.970 175.510 0.236 0.000 1.076 70 N CA 0.993 54.132 53.050 0.148 0.000 0.696 70 N CB -2.306 36.274 38.487 0.154 0.000 0.979 70 N HN 0.391 nan 8.380 nan 0.000 0.550 71 T N 1.102 115.783 114.554 0.213 0.000 2.875 71 T HA 0.654 5.003 4.350 -0.001 0.000 0.284 71 T C 0.214 175.131 174.700 0.362 0.000 0.995 71 T CA -0.479 61.781 62.100 0.266 0.000 1.060 71 T CB 0.744 69.751 68.868 0.231 0.000 0.967 71 T HN 0.281 nan 8.240 nan 0.000 0.476 72 F N 0.895 120.990 119.950 0.242 0.000 2.565 72 F HA 0.844 5.371 4.527 -0.000 0.000 0.313 72 F C -1.286 174.681 175.800 0.278 0.000 1.091 72 F CA -1.505 56.615 58.000 0.200 0.000 0.915 72 F CB 1.027 40.107 39.000 0.132 0.000 1.208 72 F HN 0.312 nan 8.300 nan 0.000 0.453 73 I N 4.225 124.994 120.570 0.332 0.000 2.466 73 I HA 0.458 4.628 4.170 -0.001 0.000 0.289 73 I C -0.825 175.456 176.117 0.273 0.000 1.026 73 I CA -0.724 60.724 61.300 0.247 0.000 1.078 73 I CB 2.112 40.205 38.000 0.155 0.000 1.249 73 I HN 0.584 nan 8.210 nan 0.000 0.429 74 I N 4.888 125.650 120.570 0.319 0.000 2.441 74 I HA 0.538 4.708 4.170 -0.001 0.000 0.295 74 I C -0.150 176.097 176.117 0.216 0.000 0.994 74 I CA -0.781 60.689 61.300 0.285 0.000 1.144 74 I CB 1.887 40.164 38.000 0.462 0.000 1.314 74 I HN 0.404 nan 8.210 nan 0.000 0.445 75 R N 4.503 124.978 120.500 -0.042 0.000 2.575 75 R HA 0.688 5.028 4.340 -0.001 0.000 0.293 75 R C -1.700 174.247 176.300 -0.589 0.000 0.983 75 R CA -0.418 55.552 56.100 -0.217 0.000 0.887 75 R CB 1.130 31.380 30.300 -0.085 0.000 1.184 75 R HN 0.861 nan 8.270 nan 0.000 0.445 76 C N 4.060 122.700 119.300 -1.099 0.000 2.507 76 C HA 0.451 4.911 4.460 -0.001 0.000 0.319 76 C C 1.888 176.532 174.990 -0.576 0.000 1.208 76 C CA -0.800 57.610 59.018 -1.013 0.000 1.619 76 C CB 1.433 28.193 27.740 -1.633 0.000 2.230 76 C HN 1.059 nan 8.230 nan 0.000 0.492 77 L N 2.847 123.874 121.223 -0.327 0.000 2.043 77 L HA -0.195 4.145 4.340 -0.001 0.000 0.212 77 L C 2.552 179.371 176.870 -0.084 0.000 1.075 77 L CA 2.229 56.976 54.840 -0.154 0.000 0.752 77 L CB -0.376 41.620 42.059 -0.105 0.000 0.891 77 L HN 0.881 nan 8.230 nan 0.000 0.432 78 Q N -1.808 117.945 119.800 -0.078 0.000 2.444 78 Q HA -0.152 4.188 4.340 -0.001 0.000 0.206 78 Q C -0.010 176.125 176.000 0.226 0.000 0.948 78 Q CA 0.237 56.077 55.803 0.061 0.000 0.946 78 Q CB -0.759 28.029 28.738 0.084 0.000 1.027 78 Q HN 0.554 nan 8.270 nan 0.000 0.513 79 W N 3.412 124.696 121.300 -0.025 0.000 1.395 79 W HA 0.211 4.871 4.660 -0.000 0.000 0.451 79 W C 0.963 177.448 176.519 -0.058 0.000 0.619 79 W CA 0.063 57.377 57.345 -0.051 0.000 2.212 79 W CB -0.796 28.617 29.460 -0.079 0.000 1.537 79 W HN 0.208 nan 8.180 nan 0.000 0.275 80 T N -4.129 110.513 114.554 0.148 0.000 3.055 80 T HA -0.103 4.246 4.350 -0.001 0.000 0.265 80 T C 1.510 176.223 174.700 0.022 0.000 1.111 80 T CA 1.507 63.647 62.100 0.067 0.000 1.118 80 T CB 0.144 69.038 68.868 0.044 0.000 0.909 80 T HN 0.051 nan 8.240 nan 0.000 0.501 81 T N 2.301 116.852 114.554 -0.004 0.000 2.837 81 T HA 0.049 4.399 4.350 -0.001 0.000 0.248 81 T C 2.250 176.892 174.700 -0.096 0.000 1.033 81 T CA 1.296 63.357 62.100 -0.065 0.000 1.150 81 T CB -0.340 68.464 68.868 -0.106 0.000 0.865 81 T HN 0.439 nan 8.240 nan 0.000 0.425 82 V N -0.322 119.518 119.914 -0.123 0.000 2.788 82 V HA 0.075 4.195 4.120 -0.001 0.000 0.251 82 V C 1.917 177.977 176.094 -0.056 0.000 1.068 82 V CA 0.600 62.808 62.300 -0.154 0.000 1.090 82 V CB -0.588 31.069 31.823 -0.276 0.000 0.710 82 V HN 0.431 nan 8.190 nan 0.000 0.467 83 I N -0.680 119.919 120.570 0.048 0.000 4.538 83 I HA -0.270 3.900 4.170 -0.001 0.000 0.053 83 I C 0.637 176.865 176.117 0.186 0.000 0.613 83 I CA 1.796 63.155 61.300 0.097 0.000 0.944 83 I CB -2.014 36.001 38.000 0.026 0.000 0.852 83 I HN 1.027 nan 8.210 nan 0.000 0.162 84 E N 1.593 121.868 120.200 0.125 0.000 2.408 84 E HA 0.768 5.118 4.350 -0.001 0.000 0.275 84 E C -0.748 175.877 176.600 0.043 0.000 0.935 84 E CA -1.124 55.387 56.400 0.185 0.000 0.775 84 E CB 2.336 32.093 29.700 0.096 0.000 1.277 84 E HN 0.587 nan 8.360 nan 0.000 0.455 85 R N 0.500 121.057 120.500 0.095 0.000 2.562 85 R HA 0.522 4.861 4.340 -0.001 0.000 0.298 85 R C -1.084 175.173 176.300 -0.071 0.000 0.961 85 R CA -0.713 55.307 56.100 -0.133 0.000 0.881 85 R CB 2.432 32.577 30.300 -0.259 0.000 1.159 85 R HN 0.537 nan 8.270 nan 0.000 0.450 86 T N 3.170 117.497 114.554 -0.379 0.000 2.848 86 T HA 0.567 4.917 4.350 -0.001 0.000 0.285 86 T C -1.025 173.409 174.700 -0.444 0.000 0.995 86 T CA -0.477 61.479 62.100 -0.239 0.000 0.970 86 T CB 0.703 69.451 68.868 -0.201 0.000 0.976 86 T HN 0.266 nan 8.240 nan 0.000 0.441 87 F N 2.476 122.309 119.950 -0.196 0.000 2.588 87 F HA 0.583 5.110 4.527 -0.000 0.000 0.314 87 F C 0.376 176.056 175.800 -0.199 0.000 1.069 87 F CA -1.022 56.758 58.000 -0.366 0.000 0.931 87 F CB 1.988 40.187 39.000 -1.335 0.000 1.260 87 F HN 0.651 nan 8.300 nan 0.000 0.465 88 H N -0.087 118.943 119.070 -0.067 0.000 2.980 88 H HA 0.839 5.395 4.556 -0.001 0.000 0.367 88 H C -1.851 173.479 175.328 0.003 0.000 1.206 88 H CA -1.051 54.933 56.048 -0.107 0.000 1.126 88 H CB 1.463 31.005 29.762 -0.367 0.000 1.838 88 H HN 0.623 nan 8.280 nan 0.000 0.552 89 V N -0.611 119.455 119.914 0.253 0.000 3.155 89 V HA 0.289 4.409 4.120 -0.001 0.000 0.313 89 V C 0.392 176.634 176.094 0.247 0.000 1.162 89 V CA -0.549 61.895 62.300 0.239 0.000 1.048 89 V CB 1.811 33.854 31.823 0.367 0.000 1.092 89 V HN 0.943 nan 8.190 nan 0.000 0.447 90 D N 0.601 121.114 120.400 0.189 0.000 2.323 90 D HA 0.109 4.748 4.640 -0.001 0.000 0.209 90 D C 0.737 177.105 176.300 0.113 0.000 0.973 90 D CA 1.424 55.507 54.000 0.137 0.000 0.874 90 D CB 0.172 41.035 40.800 0.105 0.000 0.930 90 D HN 1.083 nan 8.370 nan 0.000 0.521 91 T N -4.229 110.403 114.554 0.129 0.000 2.903 91 T HA 0.412 4.761 4.350 -0.001 0.000 0.299 91 T C -2.275 172.491 174.700 0.109 0.000 1.093 91 T CA -1.612 60.547 62.100 0.098 0.000 1.002 91 T CB 2.204 71.120 68.868 0.079 0.000 1.127 91 T HN -0.350 nan 8.240 nan 0.000 0.488 92 P HA -0.001 nan 4.420 nan 0.000 0.219 92 P C 1.009 178.349 177.300 0.067 0.000 1.150 92 P CA 1.037 64.186 63.100 0.081 0.000 0.814 92 P CB 0.181 31.915 31.700 0.056 0.000 0.787 93 E N 0.257 120.486 120.200 0.049 0.000 2.085 93 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 93 E C 2.097 178.707 176.600 0.018 0.000 0.994 93 E CA 1.329 57.743 56.400 0.023 0.000 0.801 93 E CB -0.787 28.921 29.700 0.014 0.000 0.743 93 E HN 0.281 nan 8.360 nan 0.000 0.453 94 E N 0.580 120.815 120.200 0.057 0.000 2.106 94 E HA -0.156 4.194 4.350 -0.001 0.000 0.192 94 E C 2.010 178.695 176.600 0.142 0.000 0.984 94 E CA 1.021 57.465 56.400 0.073 0.000 0.806 94 E CB 0.023 29.821 29.700 0.162 0.000 0.750 94 E HN 0.020 nan 8.360 nan 0.000 0.458 95 R N 0.483 121.095 120.500 0.187 0.000 2.073 95 R HA -0.180 4.160 4.340 -0.001 0.000 0.234 95 R C 1.956 178.263 176.300 0.011 0.000 1.134 95 R CA 1.859 58.075 56.100 0.192 0.000 0.952 95 R CB -0.280 30.161 30.300 0.236 0.000 0.850 95 R HN 0.143 nan 8.270 nan 0.000 0.433 96 E N 0.711 120.913 120.200 0.003 0.000 2.150 96 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 96 E C 1.765 178.305 176.600 -0.099 0.000 0.985 96 E CA 1.316 57.690 56.400 -0.043 0.000 0.814 96 E CB 0.057 29.744 29.700 -0.022 0.000 0.752 96 E HN 0.380 nan 8.360 nan 0.000 0.466 97 E N -0.836 119.287 120.200 -0.128 0.000 2.058 97 E HA -0.212 4.138 4.350 -0.001 0.000 0.194 97 E C 1.955 178.387 176.600 -0.280 0.000 0.997 97 E CA 1.272 57.539 56.400 -0.223 0.000 0.801 97 E CB -0.341 29.181 29.700 -0.296 0.000 0.746 97 E HN 0.440 nan 8.360 nan 0.000 0.450 98 W N 0.935 122.048 121.300 -0.311 0.000 2.355 98 W HA -0.183 4.477 4.660 -0.001 0.000 0.309 98 W C 2.951 179.141 176.519 -0.549 0.000 1.206 98 W CA 1.791 58.838 57.345 -0.497 0.000 1.284 98 W CB -0.461 28.484 29.460 -0.859 0.000 1.145 98 W HN 0.166 nan 8.180 nan 0.000 0.502 99 T N -2.223 112.152 114.554 -0.299 0.000 2.867 99 T HA -0.139 4.211 4.350 -0.001 0.000 0.268 99 T C 1.332 175.947 174.700 -0.142 0.000 1.057 99 T CA 1.481 63.437 62.100 -0.240 0.000 1.136 99 T CB -0.473 68.294 68.868 -0.169 0.000 0.874 99 T HN 0.199 nan 8.240 nan 0.000 0.466 100 E N 1.631 121.754 120.200 -0.128 0.000 2.051 100 E HA 0.011 4.360 4.350 -0.001 0.000 0.192 100 E C 2.645 179.180 176.600 -0.108 0.000 0.991 100 E CA 1.102 57.440 56.400 -0.103 0.000 0.799 100 E CB -0.391 29.251 29.700 -0.096 0.000 0.748 100 E HN 0.669 nan 8.360 nan 0.000 0.449 101 A N 1.045 123.785 122.820 -0.134 0.000 1.877 101 A HA -0.176 4.143 4.320 -0.001 0.000 0.216 101 A C 2.201 179.718 177.584 -0.111 0.000 1.186 101 A CA 1.175 53.136 52.037 -0.125 0.000 0.620 101 A CB -0.619 18.286 19.000 -0.158 0.000 0.822 101 A HN 0.137 nan 8.150 nan 0.000 0.443 102 I N -0.892 119.595 120.570 -0.138 0.000 2.179 102 I HA -0.283 3.886 4.170 -0.001 0.000 0.242 102 I C 2.781 178.836 176.117 -0.104 0.000 1.088 102 I CA 1.844 63.045 61.300 -0.163 0.000 1.357 102 I CB -0.272 37.587 38.000 -0.235 0.000 1.051 102 I HN 0.391 nan 8.210 nan 0.000 0.409 103 Q N 1.120 120.867 119.800 -0.089 0.000 2.124 103 Q HA -0.155 4.185 4.340 -0.001 0.000 0.202 103 Q C 2.107 178.075 176.000 -0.053 0.000 0.977 103 Q CA 2.145 57.911 55.803 -0.062 0.000 0.850 103 Q CB -0.272 28.434 28.738 -0.054 0.000 0.901 103 Q HN 0.506 nan 8.270 nan 0.000 0.429 104 A N -0.767 122.019 122.820 -0.058 0.000 1.898 104 A HA -0.085 4.234 4.320 -0.001 0.000 0.216 104 A C 2.245 179.805 177.584 -0.039 0.000 1.181 104 A CA 1.397 53.406 52.037 -0.047 0.000 0.620 104 A CB -0.761 18.208 19.000 -0.052 0.000 0.819 104 A HN 0.256 nan 8.150 nan 0.000 0.442 105 V N 0.094 119.981 119.914 -0.044 0.000 2.255 105 V HA -0.311 3.809 4.120 -0.001 0.000 0.247 105 V C 3.083 179.164 176.094 -0.022 0.000 1.051 105 V CA 2.152 64.434 62.300 -0.030 0.000 1.018 105 V CB -1.358 30.446 31.823 -0.031 0.000 0.641 105 V HN 0.613 nan 8.190 nan 0.000 0.445 106 A N -0.163 122.640 122.820 -0.028 0.000 1.908 106 A HA -0.275 4.045 4.320 -0.001 0.000 0.218 106 A C 1.979 179.551 177.584 -0.020 0.000 1.181 106 A CA 2.169 54.193 52.037 -0.021 0.000 0.627 106 A CB -0.678 18.304 19.000 -0.030 0.000 0.818 106 A HN 0.570 nan 8.150 nan 0.000 0.445 107 D N -0.635 119.751 120.400 -0.024 0.000 2.117 107 D HA -0.108 4.532 4.640 -0.001 0.000 0.197 107 D C 2.187 178.478 176.300 -0.016 0.000 0.987 107 D CA 1.105 55.093 54.000 -0.021 0.000 0.829 107 D CB -0.347 40.439 40.800 -0.024 0.000 0.961 107 D HN 0.430 nan 8.370 nan 0.000 0.460 108 R N 0.035 120.526 120.500 -0.015 0.000 2.092 108 R HA 0.005 4.345 4.340 -0.001 0.000 0.231 108 R C 2.495 178.792 176.300 -0.005 0.000 1.119 108 R CA 0.490 56.583 56.100 -0.010 0.000 0.970 108 R CB -0.238 30.056 30.300 -0.011 0.000 0.864 108 R HN 0.224 nan 8.270 nan 0.000 0.440 109 L N -0.027 121.194 121.223 -0.003 0.000 2.046 109 L HA -0.246 4.094 4.340 -0.001 0.000 0.208 109 L C 2.868 179.738 176.870 0.000 0.000 1.077 109 L CA 1.338 56.180 54.840 0.003 0.000 0.747 109 L CB -0.650 41.414 42.059 0.008 0.000 0.896 109 L HN 0.191 nan 8.230 nan 0.000 0.432 110 Q N 0.103 119.901 119.800 -0.005 0.000 2.077 110 Q HA -0.256 4.083 4.340 -0.001 0.000 0.206 110 Q C 2.417 178.414 176.000 -0.005 0.000 0.989 110 Q CA 1.950 57.750 55.803 -0.006 0.000 0.853 110 Q CB -0.202 28.529 28.738 -0.011 0.000 0.907 110 Q HN 0.419 nan 8.270 nan 0.000 0.418 111 R N 0.429 120.926 120.500 -0.005 0.000 2.073 111 R HA -0.044 4.296 4.340 -0.001 0.000 0.234 111 R C 2.559 178.857 176.300 -0.002 0.000 1.134 111 R CA 2.280 58.377 56.100 -0.005 0.000 0.952 111 R CB -0.752 29.544 30.300 -0.006 0.000 0.850 111 R HN 0.620 nan 8.270 nan 0.000 0.433 112 Q N -0.354 119.446 119.800 -0.000 0.000 2.084 112 Q HA -0.152 4.188 4.340 -0.001 0.000 0.202 112 Q C 2.345 178.347 176.000 0.003 0.000 0.978 112 Q CA 1.975 57.779 55.803 0.002 0.000 0.844 112 Q CB -0.202 28.538 28.738 0.004 0.000 0.898 112 Q HN 0.648 nan 8.270 nan 0.000 0.426 113 E N 1.521 121.723 120.200 0.004 0.000 2.267 113 E HA -0.223 4.127 4.350 -0.001 0.000 0.197 113 E C 1.366 177.967 176.600 0.002 0.000 0.998 113 E CA 1.469 57.871 56.400 0.004 0.000 0.830 113 E CB -0.487 29.215 29.700 0.004 0.000 0.751 113 E HN 0.552 nan 8.360 nan 0.000 0.491 114 E N -0.546 119.654 120.200 0.000 0.000 2.479 114 E HA -0.001 4.349 4.350 -0.001 0.000 0.193 114 E C 1.833 178.433 176.600 -0.000 0.000 1.049 114 E CA 0.521 56.921 56.400 -0.001 0.000 0.870 114 E CB 0.296 29.995 29.700 -0.003 0.000 0.944 114 E HN 0.844 nan 8.360 nan 0.000 0.492 115 E N 0.202 120.403 120.200 0.001 0.000 2.502 115 E HA -0.055 4.294 4.350 -0.001 0.000 0.194 115 E C 1.562 178.162 176.600 0.001 0.000 1.062 115 E CA 0.255 56.655 56.400 0.000 0.000 0.867 115 E CB 0.059 29.759 29.700 0.001 0.000 0.888 115 E HN 0.032 nan 8.360 nan 0.000 0.510 116 R N 0.745 121.246 120.500 0.002 0.000 2.509 116 R HA 0.301 4.641 4.340 -0.001 0.000 0.300 116 R C 0.426 176.727 176.300 0.001 0.000 0.985 116 R CA 0.037 56.138 56.100 0.002 0.000 1.092 116 R CB -0.234 30.068 30.300 0.003 0.000 1.237 116 R HN 0.039 nan 8.270 nan 0.000 0.546 117 M N 1.722 121.322 119.600 0.001 0.000 2.180 117 M HA 0.337 4.817 4.480 -0.001 0.000 0.358 117 M C -0.474 175.826 176.300 -0.000 0.000 1.233 117 M CA -1.903 53.397 55.300 0.000 0.000 1.114 117 M CB 0.513 33.113 32.600 -0.000 0.000 1.594 117 M HN 0.297 nan 8.290 nan 0.000 0.467 118 N N 0.000 118.700 118.700 -0.000 0.000 1.763 118 N HA 0.000 4.740 4.740 -0.001 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 -0.000 0.000 1.341 118 N HN 0.000 nan 8.380 nan 0.000 0.667