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 1f86_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SGPRRYTIAA DATA SEQUENCE LLSPYSYSTM AVVTN 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.988 174.990 -0.003 0.000 1.270 10 C CA 0.000 59.022 59.018 0.006 0.000 1.963 10 C CB 0.000 27.737 27.740 -0.004 0.000 2.134 11 P HA 0.113 nan 4.420 nan 0.000 0.236 11 P C -0.097 177.159 177.300 -0.074 0.000 1.177 11 P CA 0.707 63.822 63.100 0.024 0.000 0.773 11 P CB 0.471 32.227 31.700 0.093 0.000 0.878 12 L N 0.016 121.098 121.223 -0.236 0.000 2.439 12 L HA 0.578 4.918 4.340 0.000 0.000 0.270 12 L C -1.019 175.742 176.870 -0.180 0.000 0.972 12 L CA -0.737 53.942 54.840 -0.269 0.000 0.836 12 L CB 2.005 43.713 42.059 -0.584 0.000 1.255 12 L HN -0.224 nan 8.230 nan 0.000 0.404 13 M N 5.201 124.712 119.600 -0.148 0.000 2.464 13 M HA 0.655 5.135 4.480 0.000 0.000 0.308 13 M C -1.872 174.320 176.300 -0.180 0.000 1.127 13 M CA -0.630 54.545 55.300 -0.209 0.000 0.913 13 M CB 2.241 34.699 32.600 -0.237 0.000 1.689 13 M HN 0.379 nan 8.290 nan 0.000 0.445 14 V N 3.924 123.716 119.914 -0.204 0.000 2.604 14 V HA 0.554 4.674 4.120 0.000 0.000 0.305 14 V C -0.764 175.236 176.094 -0.156 0.000 1.043 14 V CA -0.817 61.398 62.300 -0.142 0.000 0.888 14 V CB 2.185 33.947 31.823 -0.101 0.000 0.995 14 V HN 0.853 nan 8.190 nan 0.000 0.429 15 K N 3.164 123.494 120.400 -0.117 0.000 2.397 15 K HA 0.814 5.134 4.320 0.000 0.000 0.253 15 K C -1.808 174.741 176.600 -0.085 0.000 0.932 15 K CA -0.460 55.765 56.287 -0.104 0.000 0.795 15 K CB 2.121 34.567 32.500 -0.090 0.000 1.159 15 K HN 0.483 nan 8.250 nan 0.000 0.424 16 V N 5.571 125.426 119.914 -0.097 0.000 2.531 16 V HA 0.494 4.614 4.120 0.000 0.000 0.301 16 V C -0.683 175.334 176.094 -0.128 0.000 1.034 16 V CA -0.868 61.363 62.300 -0.115 0.000 0.865 16 V CB 1.429 33.151 31.823 -0.168 0.000 0.995 16 V HN 0.696 nan 8.190 nan 0.000 0.424 17 L N 3.032 124.198 121.223 -0.094 0.000 2.341 17 L HA 0.681 5.021 4.340 0.000 0.000 0.267 17 L C -0.848 175.996 176.870 -0.042 0.000 1.009 17 L CA -0.587 54.217 54.840 -0.061 0.000 0.819 17 L CB 2.350 44.398 42.059 -0.018 0.000 1.323 17 L HN 0.575 nan 8.230 nan 0.000 0.425 18 D N 1.025 121.430 120.400 0.007 0.000 2.414 18 D HA 0.382 5.022 4.640 0.000 0.000 0.232 18 D C 0.308 176.722 176.300 0.191 0.000 1.070 18 D CA -0.373 53.697 54.000 0.117 0.000 0.839 18 D CB 2.214 43.097 40.800 0.138 0.000 1.079 18 D HN 0.592 nan 8.370 nan 0.000 0.521 19 A N 3.286 126.260 122.820 0.257 0.000 2.208 19 A HA 0.054 4.374 4.320 0.000 0.000 0.209 19 A C 1.864 179.573 177.584 0.209 0.000 1.161 19 A CA 0.361 52.518 52.037 0.199 0.000 0.782 19 A CB 0.134 19.241 19.000 0.177 0.000 0.816 19 A HN 0.478 nan 8.150 nan 0.000 0.477 20 V N -0.342 119.756 119.914 0.308 0.000 2.446 20 V HA -0.094 4.026 4.120 0.000 0.000 0.244 20 V C 2.354 178.561 176.094 0.189 0.000 1.039 20 V CA 1.734 64.181 62.300 0.246 0.000 1.045 20 V CB -0.526 31.493 31.823 0.327 0.000 0.681 20 V HN 0.528 nan 8.190 nan 0.000 0.459 21 R N -0.269 120.353 120.500 0.203 0.000 2.308 21 R HA 0.293 4.633 4.340 0.000 0.000 0.202 21 R C 1.329 177.693 176.300 0.106 0.000 0.898 21 R CA 0.647 56.831 56.100 0.141 0.000 1.046 21 R CB 0.562 30.948 30.300 0.144 0.000 1.026 21 R HN 0.521 nan 8.270 nan 0.000 0.512 22 G N 2.318 111.183 108.800 0.107 0.000 2.289 22 G HA2 -0.272 3.688 3.960 0.000 0.000 0.280 22 G HA3 -0.272 3.688 3.960 0.000 0.000 0.280 22 G C -0.170 174.767 174.900 0.061 0.000 1.089 22 G CA 0.540 45.686 45.100 0.076 0.000 0.939 22 G HN 0.441 nan 8.290 nan 0.000 0.499 23 S N -1.266 114.474 115.700 0.066 0.000 2.607 23 S HA 0.896 5.366 4.470 0.000 0.000 0.273 23 S C -2.912 171.706 174.600 0.029 0.000 1.148 23 S CA -1.213 57.017 58.200 0.050 0.000 0.833 23 S CB 3.237 66.476 63.200 0.065 0.000 1.130 23 S HN 0.234 nan 8.310 nan 0.000 0.470 24 P HA 0.288 nan 4.420 nan 0.000 0.268 24 P C -0.792 176.490 177.300 -0.030 0.000 1.208 24 P CA -0.060 63.029 63.100 -0.018 0.000 0.777 24 P CB 0.201 31.895 31.700 -0.011 0.000 0.875 25 A N 4.131 126.870 122.820 -0.135 0.000 2.316 25 A HA 0.442 4.762 4.320 0.000 0.000 0.311 25 A C 0.337 177.813 177.584 -0.180 0.000 1.339 25 A CA -0.616 51.232 52.037 -0.315 0.000 0.960 25 A CB -0.777 17.751 19.000 -0.786 0.000 1.152 25 A HN 0.436 nan 8.150 nan 0.000 0.547 26 I N 2.041 122.623 120.570 0.019 0.000 2.440 26 I HA 0.216 4.386 4.170 0.000 0.000 0.294 26 I C 0.177 176.333 176.117 0.066 0.000 0.995 26 I CA -0.522 60.797 61.300 0.032 0.000 1.306 26 I CB 0.816 38.846 38.000 0.051 0.000 1.407 26 I HN 0.710 nan 8.210 nan 0.000 0.501 27 N N 2.271 120.982 118.700 0.019 0.000 2.747 27 N HA -0.130 4.610 4.740 0.000 0.000 0.249 27 N C -0.813 174.717 175.510 0.033 0.000 1.107 27 N CA 0.365 53.429 53.050 0.025 0.000 0.707 27 N CB -1.262 37.249 38.487 0.041 0.000 1.054 27 N HN 0.269 nan 8.380 nan 0.000 0.555 28 V N 0.391 120.292 119.914 -0.021 0.000 2.461 28 V HA 0.581 4.701 4.120 0.000 0.000 0.275 28 V C 1.072 177.140 176.094 -0.044 0.000 1.047 28 V CA -0.756 61.516 62.300 -0.047 0.000 0.955 28 V CB 1.523 33.230 31.823 -0.194 0.000 0.988 28 V HN 0.382 nan 8.190 nan 0.000 0.471 29 A N 5.356 128.171 122.820 -0.009 0.000 2.409 29 A HA 0.624 4.944 4.320 0.000 0.000 0.262 29 A C -0.373 177.200 177.584 -0.018 0.000 1.113 29 A CA -0.197 51.829 52.037 -0.018 0.000 0.790 29 A CB 0.390 19.427 19.000 0.061 0.000 1.046 29 A HN 0.718 nan 8.150 nan 0.000 0.496 30 V N 4.760 124.606 119.914 -0.114 0.000 2.531 30 V HA 0.375 4.495 4.120 0.000 0.000 0.301 30 V C -0.544 175.400 176.094 -0.251 0.000 1.034 30 V CA -0.576 61.669 62.300 -0.092 0.000 0.865 30 V CB 1.559 33.328 31.823 -0.090 0.000 0.995 30 V HN 0.954 nan 8.190 nan 0.000 0.424 31 H N 2.894 121.916 119.070 -0.079 0.000 2.489 31 H HA 0.634 5.190 4.556 0.000 0.000 0.343 31 H C -1.087 174.096 175.328 -0.243 0.000 1.086 31 H CA -0.487 55.433 56.048 -0.214 0.000 1.198 31 H CB 2.579 32.205 29.762 -0.226 0.000 1.490 31 H HN 0.415 nan 8.280 nan 0.000 0.504 32 V N 4.682 124.454 119.914 -0.236 0.000 2.513 32 V HA 0.360 4.480 4.120 0.000 0.000 0.299 32 V C -0.508 175.438 176.094 -0.247 0.000 1.035 32 V CA -0.604 61.665 62.300 -0.052 0.000 0.889 32 V CB 1.070 33.007 31.823 0.190 0.000 0.988 32 V HN 0.490 nan 8.190 nan 0.000 0.440 33 F N 2.611 122.692 119.950 0.217 0.000 2.577 33 F HA 0.714 5.242 4.527 0.000 0.000 0.318 33 F C 0.128 176.067 175.800 0.232 0.000 1.065 33 F CA -0.796 57.354 58.000 0.251 0.000 0.929 33 F CB 2.010 41.115 39.000 0.174 0.000 1.237 33 F HN 0.313 nan 8.300 nan 0.000 0.468 34 R N 1.929 122.633 120.500 0.342 0.000 2.562 34 R HA 0.386 4.726 4.340 0.000 0.000 0.298 34 R C -0.927 175.374 176.300 0.003 0.000 0.961 34 R CA -0.896 55.126 56.100 -0.130 0.000 0.881 34 R CB 1.503 31.537 30.300 -0.442 0.000 1.159 34 R HN 0.706 nan 8.270 nan 0.000 0.450 35 K N 2.596 122.847 120.400 -0.248 0.000 2.379 35 K HA 0.226 4.546 4.320 0.000 0.000 0.284 35 K C -0.568 175.809 176.600 -0.372 0.000 1.044 35 K CA -0.063 55.873 56.287 -0.585 0.000 0.974 35 K CB 1.003 32.996 32.500 -0.845 0.000 0.962 35 K HN 0.664 nan 8.250 nan 0.000 0.474 36 A N 3.276 125.911 122.820 -0.307 0.000 2.272 36 A HA 0.438 4.758 4.320 0.000 0.000 0.275 36 A C 1.139 178.601 177.584 -0.204 0.000 1.096 36 A CA 0.298 52.218 52.037 -0.196 0.000 0.822 36 A CB 0.673 19.597 19.000 -0.127 0.000 1.088 36 A HN 0.934 nan 8.150 nan 0.000 0.495 37 A N 0.391 123.126 122.820 -0.142 0.000 1.948 37 A HA -0.178 4.142 4.320 0.000 0.000 0.220 37 A C 1.400 178.905 177.584 -0.130 0.000 1.177 37 A CA 2.217 54.178 52.037 -0.126 0.000 0.636 37 A CB -0.677 18.270 19.000 -0.087 0.000 0.815 37 A HN 0.916 nan 8.150 nan 0.000 0.449 38 D N -1.918 118.406 120.400 -0.126 0.000 2.324 38 D HA 0.040 4.680 4.640 0.000 0.000 0.235 38 D C -0.251 175.954 176.300 -0.157 0.000 1.095 38 D CA 0.667 54.597 54.000 -0.117 0.000 0.871 38 D CB -0.389 40.359 40.800 -0.087 0.000 0.906 38 D HN 0.312 nan 8.370 nan 0.000 0.522 39 D N -0.393 119.871 120.400 -0.226 0.000 3.076 39 D HA -0.149 4.491 4.640 0.000 0.000 0.218 39 D C -0.197 175.847 176.300 -0.425 0.000 1.156 39 D CA 1.402 55.206 54.000 -0.326 0.000 0.921 39 D CB -1.806 38.852 40.800 -0.237 0.000 1.113 39 D HN 0.603 nan 8.370 nan 0.000 0.418 40 T N -3.355 110.995 114.554 -0.340 0.000 2.902 40 T HA 0.534 4.884 4.350 0.000 0.000 0.280 40 T C 0.222 174.688 174.700 -0.391 0.000 0.992 40 T CA -0.698 61.220 62.100 -0.304 0.000 1.015 40 T CB 1.179 69.978 68.868 -0.115 0.000 1.044 40 T HN 0.165 nan 8.240 nan 0.000 0.520 41 W N 1.084 122.341 121.300 -0.071 0.000 2.331 41 W HA 0.425 5.085 4.660 -0.000 0.000 0.306 41 W C 0.460 177.035 176.519 0.094 0.000 1.162 41 W CA -0.683 56.634 57.345 -0.046 0.000 1.232 41 W CB 0.785 30.093 29.460 -0.253 0.000 1.235 41 W HN 0.573 nan 8.180 nan 0.000 0.479 42 E N 4.579 125.038 120.200 0.431 0.000 2.171 42 E HA 0.261 4.611 4.350 0.000 0.000 0.271 42 E C -2.276 174.615 176.600 0.484 0.000 0.916 42 E CA -2.102 54.517 56.400 0.365 0.000 0.774 42 E CB 1.545 31.362 29.700 0.195 0.000 1.128 42 E HN -0.060 nan 8.360 nan 0.000 0.403 43 P HA -0.093 nan 4.420 nan 0.000 0.264 43 P C -0.600 176.803 177.300 0.173 0.000 1.183 43 P CA 0.557 63.740 63.100 0.139 0.000 0.763 43 P CB 0.269 32.028 31.700 0.100 0.000 0.807 44 F N 3.149 123.057 119.950 -0.069 0.000 2.531 44 F HA 0.584 5.111 4.527 0.000 0.000 0.273 44 F C 0.070 175.858 175.800 -0.020 0.000 0.960 44 F CA 0.585 58.601 58.000 0.028 0.000 1.207 44 F CB 0.398 39.494 39.000 0.160 0.000 1.012 44 F HN 0.390 nan 8.300 nan 0.000 0.738 45 A N -0.261 122.510 122.820 -0.082 0.000 2.601 45 A HA 0.695 5.015 4.320 0.000 0.000 0.291 45 A C -1.123 176.354 177.584 -0.178 0.000 1.075 45 A CA 0.089 52.019 52.037 -0.179 0.000 0.671 45 A CB 0.699 19.596 19.000 -0.172 0.000 1.277 45 A HN 0.587 nan 8.150 nan 0.000 0.417 46 S N -0.989 114.584 115.700 -0.211 0.000 2.611 46 S HA 0.966 5.436 4.470 0.000 0.000 0.268 46 S C -0.216 174.235 174.600 -0.248 0.000 1.156 46 S CA -0.002 58.009 58.200 -0.316 0.000 0.817 46 S CB 1.006 63.872 63.200 -0.557 0.000 1.122 46 S HN 2.689 nan 8.310 nan 0.000 0.466 47 G N 0.218 108.855 108.800 -0.271 0.000 2.428 47 G HA2 0.560 4.520 3.960 0.000 0.000 0.304 47 G HA3 0.560 4.520 3.960 0.000 0.000 0.304 47 G C -2.348 172.459 174.900 -0.154 0.000 1.303 47 G CA -0.852 44.144 45.100 -0.174 0.000 0.825 47 G HN 0.628 nan 8.290 nan 0.000 0.484 48 K N 0.914 121.255 120.400 -0.098 0.000 2.316 48 K HA 0.570 4.891 4.320 0.000 0.000 0.251 48 K C 0.184 176.749 176.600 -0.059 0.000 0.934 48 K CA -0.494 55.750 56.287 -0.071 0.000 0.802 48 K CB 1.880 34.353 32.500 -0.045 0.000 1.171 48 K HN 0.895 nan 8.250 nan 0.000 0.426 49 T N -0.940 113.576 114.554 -0.063 0.000 2.932 49 T HA 0.061 4.411 4.350 0.000 0.000 0.312 49 T C 0.928 175.610 174.700 -0.029 0.000 1.071 49 T CA -0.483 61.583 62.100 -0.057 0.000 1.128 49 T CB 0.552 69.369 68.868 -0.085 0.000 0.984 49 T HN 0.559 nan 8.240 nan 0.000 0.549 50 S N 1.593 117.287 115.700 -0.010 0.000 2.640 50 S HA 0.208 4.678 4.470 0.000 0.000 0.262 50 S C 1.166 175.768 174.600 0.003 0.000 1.232 50 S CA -0.795 57.409 58.200 0.006 0.000 0.988 50 S CB 0.401 63.621 63.200 0.033 0.000 1.034 50 S HN 0.732 nan 8.310 nan 0.000 0.569 51 E N 0.761 120.966 120.200 0.007 0.000 2.267 51 E HA -0.087 4.263 4.350 0.000 0.000 0.197 51 E C 1.882 178.487 176.600 0.008 0.000 0.998 51 E CA 1.403 57.808 56.400 0.008 0.000 0.830 51 E CB -0.512 29.193 29.700 0.007 0.000 0.751 51 E HN 0.769 nan 8.360 nan 0.000 0.491 52 S N -1.301 114.407 115.700 0.012 0.000 2.577 52 S HA 0.295 4.765 4.470 0.000 0.000 0.219 52 S C 1.423 176.021 174.600 -0.002 0.000 0.962 52 S CA 0.389 58.596 58.200 0.013 0.000 0.921 52 S CB 0.458 63.675 63.200 0.029 0.000 0.789 52 S HN 0.240 nan 8.310 nan 0.000 0.497 53 G N 0.644 109.432 108.800 -0.019 0.000 2.143 53 G HA2 -0.231 3.729 3.960 0.000 0.000 0.248 53 G HA3 -0.231 3.729 3.960 0.000 0.000 0.248 53 G C -0.319 174.543 174.900 -0.064 0.000 0.991 53 G CA 0.180 45.247 45.100 -0.056 0.000 0.689 53 G HN 0.615 nan 8.290 nan 0.000 0.522 54 E N -1.019 119.160 120.200 -0.035 0.000 2.221 54 E HA 0.707 5.057 4.350 0.000 0.000 0.268 54 E C -0.880 175.669 176.600 -0.085 0.000 0.933 54 E CA -1.093 55.257 56.400 -0.083 0.000 0.809 54 E CB 2.226 31.910 29.700 -0.026 0.000 1.190 54 E HN 0.187 nan 8.360 nan 0.000 0.406 55 L N 2.680 123.783 121.223 -0.199 0.000 2.406 55 L HA 0.361 4.701 4.340 0.000 0.000 0.270 55 L C -1.547 175.167 176.870 -0.261 0.000 0.982 55 L CA -0.287 54.468 54.840 -0.141 0.000 0.843 55 L CB 0.649 42.636 42.059 -0.121 0.000 1.225 55 L HN 0.552 nan 8.230 nan 0.000 0.412 56 H N 2.749 121.782 119.070 -0.062 0.000 2.544 56 H HA 0.746 5.302 4.556 0.000 0.000 0.342 56 H C 0.952 176.238 175.328 -0.070 0.000 1.185 56 H CA 0.024 56.035 56.048 -0.062 0.000 1.264 56 H CB 1.670 31.402 29.762 -0.051 0.000 1.607 56 H HN 0.766 nan 8.280 nan 0.000 0.550 57 G N 0.214 109.050 108.800 0.060 0.000 2.143 57 G HA2 -0.285 3.675 3.960 0.000 0.000 0.249 57 G HA3 -0.285 3.675 3.960 0.000 0.000 0.249 57 G C 0.928 175.797 174.900 -0.052 0.000 0.981 57 G CA 0.521 45.621 45.100 -0.000 0.000 0.665 57 G HN 0.543 nan 8.290 nan 0.000 0.528 58 L N -0.831 120.345 121.223 -0.078 0.000 2.083 58 L HA 0.181 4.521 4.340 0.000 0.000 0.209 58 L C 1.755 178.547 176.870 -0.130 0.000 1.083 58 L CA 2.066 56.843 54.840 -0.106 0.000 0.752 58 L CB -0.075 41.922 42.059 -0.104 0.000 0.899 58 L HN 0.480 nan 8.230 nan 0.000 0.433 59 T N -2.491 111.995 114.554 -0.113 0.000 2.671 59 T HA 0.435 4.785 4.350 0.000 0.000 0.300 59 T C -0.901 173.775 174.700 -0.041 0.000 1.238 59 T CA -0.150 61.897 62.100 -0.089 0.000 1.020 59 T CB 1.642 70.516 68.868 0.010 0.000 1.503 59 T HN 0.156 nan 8.240 nan 0.000 0.497 60 T N -0.553 114.016 114.554 0.024 0.000 2.916 60 T HA 0.559 4.909 4.350 0.000 0.000 0.292 60 T C 0.821 175.595 174.700 0.124 0.000 1.064 60 T CA -0.492 61.638 62.100 0.050 0.000 1.011 60 T CB 1.759 70.650 68.868 0.039 0.000 1.152 60 T HN 0.513 nan 8.240 nan 0.000 0.510 61 E N 0.611 120.881 120.200 0.116 0.000 2.097 61 E HA -0.214 4.136 4.350 0.000 0.000 0.196 61 E C 1.896 178.599 176.600 0.171 0.000 1.000 61 E CA 1.887 58.385 56.400 0.163 0.000 0.804 61 E CB -0.301 29.468 29.700 0.116 0.000 0.740 61 E HN 0.792 nan 8.360 nan 0.000 0.454 62 E N 0.754 121.030 120.200 0.126 0.000 2.085 62 E HA -0.270 4.080 4.350 0.000 0.000 0.194 62 E C 1.958 178.654 176.600 0.160 0.000 0.994 62 E CA 1.700 58.170 56.400 0.117 0.000 0.801 62 E CB -0.231 29.517 29.700 0.081 0.000 0.743 62 E HN 0.520 nan 8.360 nan 0.000 0.453 63 E N -1.069 119.249 120.200 0.196 0.000 2.216 63 E HA -0.105 4.245 4.350 0.000 0.000 0.192 63 E C 0.157 177.048 176.600 0.484 0.000 0.988 63 E CA -0.035 56.530 56.400 0.275 0.000 0.834 63 E CB -0.039 29.774 29.700 0.189 0.000 0.772 63 E HN 0.102 nan 8.360 nan 0.000 0.479 64 F N 3.049 123.152 119.950 0.255 0.000 2.573 64 F HA 0.160 4.687 4.527 -0.000 0.000 0.349 64 F C -0.007 175.868 175.800 0.124 0.000 1.213 64 F CA -1.141 56.979 58.000 0.200 0.000 1.300 64 F CB -0.171 38.880 39.000 0.085 0.000 1.661 64 F HN -0.220 nan 8.300 nan 0.000 0.616 65 V N 0.417 120.373 119.914 0.070 0.000 3.214 65 V HA 0.338 4.458 4.120 0.000 0.000 0.306 65 V C 0.500 176.510 176.094 -0.141 0.000 1.078 65 V CA -1.100 61.190 62.300 -0.017 0.000 1.077 65 V CB 0.589 32.435 31.823 0.039 0.000 1.121 65 V HN 0.455 nan 8.190 nan 0.000 0.468 66 E N 1.061 121.201 120.200 -0.100 0.000 2.481 66 E HA 0.447 4.797 4.350 0.000 0.000 0.263 66 E C 0.379 176.908 176.600 -0.117 0.000 0.992 66 E CA 1.078 57.417 56.400 -0.102 0.000 0.938 66 E CB 0.423 30.092 29.700 -0.051 0.000 0.933 66 E HN 1.239 nan 8.360 nan 0.000 0.453 67 G N 1.405 110.125 108.800 -0.133 0.000 2.341 67 G HA2 0.191 4.151 3.960 0.000 0.000 0.293 67 G HA3 0.191 4.151 3.960 0.000 0.000 0.293 67 G C -1.320 173.391 174.900 -0.315 0.000 1.298 67 G CA -1.099 43.839 45.100 -0.271 0.000 0.868 67 G HN 0.390 nan 8.290 nan 0.000 0.540 68 I N 0.635 120.963 120.570 -0.403 0.000 2.353 68 I HA 0.495 4.665 4.170 0.000 0.000 0.293 68 I C -0.776 175.085 176.117 -0.428 0.000 0.992 68 I CA -0.601 60.527 61.300 -0.287 0.000 1.268 68 I CB 1.165 39.086 38.000 -0.131 0.000 1.387 68 I HN 0.398 nan 8.210 nan 0.000 0.478 69 Y N 4.656 124.745 120.300 -0.351 0.000 2.485 69 Y HA 0.514 5.064 4.550 0.000 0.000 0.345 69 Y C -0.102 175.648 175.900 -0.251 0.000 0.998 69 Y CA -0.891 57.023 58.100 -0.311 0.000 1.059 69 Y CB 1.988 40.053 38.460 -0.658 0.000 1.234 69 Y HN 0.399 nan 8.280 nan 0.000 0.461 70 K N 1.732 122.111 120.400 -0.035 0.000 2.426 70 K HA 0.717 5.037 4.320 0.000 0.000 0.254 70 K C -2.048 174.613 176.600 0.100 0.000 0.936 70 K CA -0.622 55.547 56.287 -0.198 0.000 0.801 70 K CB 1.408 33.334 32.500 -0.958 0.000 1.139 70 K HN 0.523 nan 8.250 nan 0.000 0.424 71 V N 4.075 124.083 119.914 0.158 0.000 2.347 71 V HA 0.283 4.403 4.120 0.000 0.000 0.280 71 V C -0.522 175.642 176.094 0.116 0.000 1.021 71 V CA -0.633 61.769 62.300 0.170 0.000 0.847 71 V CB 1.233 33.171 31.823 0.192 0.000 0.990 71 V HN 0.812 nan 8.190 nan 0.000 0.444 72 E N 5.015 125.291 120.200 0.125 0.000 2.151 72 E HA 0.570 4.920 4.350 0.000 0.000 0.275 72 E C -1.058 175.577 176.600 0.060 0.000 0.936 72 E CA -0.490 55.933 56.400 0.039 0.000 0.777 72 E CB 2.335 31.973 29.700 -0.104 0.000 1.108 72 E HN 0.567 nan 8.360 nan 0.000 0.401 73 I N 2.266 122.863 120.570 0.045 0.000 2.362 73 I HA 0.107 4.277 4.170 0.000 0.000 0.289 73 I C -0.126 176.021 176.117 0.050 0.000 0.994 73 I CA -0.686 60.635 61.300 0.034 0.000 1.158 73 I CB 1.324 39.335 38.000 0.017 0.000 1.315 73 I HN 0.405 nan 8.210 nan 0.000 0.451 74 D N 4.822 125.257 120.400 0.057 0.000 2.558 74 D HA 0.028 4.668 4.640 0.000 0.000 0.221 74 D C 1.432 177.776 176.300 0.073 0.000 1.143 74 D CA -0.154 53.899 54.000 0.087 0.000 1.010 74 D CB 0.585 41.442 40.800 0.096 0.000 1.068 74 D HN 0.675 nan 8.370 nan 0.000 0.511 75 T N -0.143 114.458 114.554 0.079 0.000 2.867 75 T HA -0.156 4.194 4.350 0.000 0.000 0.268 75 T C 1.794 176.617 174.700 0.205 0.000 1.057 75 T CA 0.802 62.953 62.100 0.085 0.000 1.136 75 T CB 0.004 68.957 68.868 0.143 0.000 0.874 75 T HN 0.266 nan 8.240 nan 0.000 0.466 76 K N 1.112 121.637 120.400 0.207 0.000 2.026 76 K HA -0.084 4.236 4.320 0.000 0.000 0.208 76 K C 2.559 179.263 176.600 0.174 0.000 1.048 76 K CA 1.571 57.986 56.287 0.214 0.000 0.929 76 K CB -0.321 32.250 32.500 0.118 0.000 0.713 76 K HN 0.354 nan 8.250 nan 0.000 0.439 77 S N 0.039 115.812 115.700 0.122 0.000 2.382 77 S HA -0.168 4.302 4.470 0.000 0.000 0.228 77 S C 1.583 176.225 174.600 0.071 0.000 1.027 77 S CA 1.186 59.438 58.200 0.088 0.000 0.991 77 S CB -0.483 62.760 63.200 0.072 0.000 0.823 77 S HN 0.422 nan 8.310 nan 0.000 0.469 78 Y N 1.005 121.258 120.300 -0.078 0.000 2.097 78 Y HA -0.220 4.330 4.550 -0.000 0.000 0.282 78 Y C 1.883 177.679 175.900 -0.172 0.000 1.152 78 Y CA 1.398 59.375 58.100 -0.206 0.000 1.136 78 Y CB -0.601 37.625 38.460 -0.389 0.000 0.975 78 Y HN 0.279 nan 8.280 nan 0.000 0.498 79 W N 0.713 122.022 121.300 0.014 0.000 2.381 79 W HA -0.114 4.546 4.660 0.000 0.000 0.301 79 W C 2.397 178.861 176.519 -0.091 0.000 1.205 79 W CA 1.230 58.535 57.345 -0.065 0.000 1.285 79 W CB -0.167 29.324 29.460 0.050 0.000 1.133 79 W HN -0.094 nan 8.180 nan 0.000 0.521 80 K N 0.040 120.535 120.400 0.158 0.000 2.148 80 K HA -0.081 4.239 4.320 0.000 0.000 0.204 80 K C 2.167 178.779 176.600 0.020 0.000 1.050 80 K CA 1.303 57.641 56.287 0.086 0.000 0.942 80 K CB -0.439 32.106 32.500 0.075 0.000 0.724 80 K HN 0.098 nan 8.250 nan 0.000 0.446 81 A N 0.846 123.641 122.820 -0.041 0.000 2.119 81 A HA -0.003 4.317 4.320 0.000 0.000 0.217 81 A C 1.765 179.296 177.584 -0.088 0.000 1.153 81 A CA 0.812 52.810 52.037 -0.065 0.000 0.692 81 A CB -0.235 18.715 19.000 -0.083 0.000 0.799 81 A HN 0.158 nan 8.150 nan 0.000 0.458 82 L N -1.232 119.920 121.223 -0.119 0.000 2.592 82 L HA 0.210 4.551 4.340 0.000 0.000 0.227 82 L C 1.524 178.402 176.870 0.013 0.000 1.127 82 L CA 0.520 55.312 54.840 -0.080 0.000 0.884 82 L CB -0.022 41.966 42.059 -0.118 0.000 1.065 82 L HN 0.543 nan 8.230 nan 0.000 0.457 83 G N 1.101 109.918 108.800 0.028 0.000 2.137 83 G HA2 -0.273 3.688 3.960 0.000 0.000 0.237 83 G HA3 -0.273 3.688 3.960 0.000 0.000 0.237 83 G C -0.005 174.933 174.900 0.063 0.000 1.002 83 G CA -0.081 45.043 45.100 0.040 0.000 0.702 83 G HN 0.300 nan 8.290 nan 0.000 0.515 84 I N 0.665 121.300 120.570 0.108 0.000 2.474 84 I HA 0.466 4.636 4.170 0.000 0.000 0.294 84 I C 0.516 176.672 176.117 0.064 0.000 1.005 84 I CA -0.818 60.538 61.300 0.094 0.000 1.113 84 I CB 2.109 40.203 38.000 0.155 0.000 1.289 84 I HN 0.087 nan 8.210 nan 0.000 0.436 85 S N 7.442 123.144 115.700 0.003 0.000 2.422 85 S HA 0.425 4.895 4.470 0.000 0.000 0.283 85 S C -2.260 172.259 174.600 -0.136 0.000 1.163 85 S CA -0.999 57.191 58.200 -0.017 0.000 1.054 85 S CB 0.149 63.360 63.200 0.019 0.000 0.967 85 S HN 0.363 nan 8.310 nan 0.000 0.499 86 P HA 0.360 nan 4.420 nan 0.000 0.289 86 P C 0.121 177.206 177.300 -0.359 0.000 1.302 86 P CA -0.773 62.131 63.100 -0.328 0.000 0.923 86 P CB 1.042 32.712 31.700 -0.049 0.000 1.238 87 F N 0.508 120.017 119.950 -0.735 0.000 2.220 87 F HA 0.094 4.621 4.527 -0.000 0.000 0.290 87 F C 1.164 176.700 175.800 -0.440 0.000 1.080 87 F CA 0.924 58.479 58.000 -0.741 0.000 1.318 87 F CB -0.295 38.046 39.000 -1.099 0.000 1.063 87 F HN 0.216 nan 8.300 nan 0.000 0.498 88 H N 1.155 120.066 119.070 -0.264 0.000 2.551 88 H HA 0.107 4.663 4.556 0.000 0.000 0.358 88 H C 1.070 176.255 175.328 -0.239 0.000 1.151 88 H CA -0.121 55.740 56.048 -0.310 0.000 1.374 88 H CB 1.023 30.715 29.762 -0.115 0.000 1.473 88 H HN 0.202 nan 8.280 nan 0.000 0.574 89 E N 1.178 121.269 120.200 -0.181 0.000 2.072 89 E HA -0.069 4.281 4.350 0.000 0.000 0.190 89 E C 0.650 177.254 176.600 0.006 0.000 0.982 89 E CA 1.255 57.583 56.400 -0.120 0.000 0.803 89 E CB 0.258 29.841 29.700 -0.194 0.000 0.755 89 E HN 0.727 nan 8.360 nan 0.000 0.453 90 H N -3.214 115.843 119.070 -0.021 0.000 2.967 90 H HA 0.651 5.207 4.556 0.000 0.000 0.318 90 H C -1.272 173.954 175.328 -0.170 0.000 1.375 90 H CA -0.787 55.227 56.048 -0.057 0.000 1.132 90 H CB 0.858 30.592 29.762 -0.047 0.000 1.848 90 H HN -0.039 nan 8.280 nan 0.000 0.524 91 A N 0.953 123.722 122.820 -0.084 0.000 2.312 91 A HA 0.520 4.840 4.320 0.000 0.000 0.326 91 A C -0.387 177.178 177.584 -0.031 0.000 1.172 91 A CA -0.654 51.151 52.037 -0.388 0.000 0.821 91 A CB 0.978 19.428 19.000 -0.915 0.000 1.166 91 A HN 0.646 nan 8.150 nan 0.000 0.493 92 E N 0.514 120.708 120.200 -0.011 0.000 2.288 92 E HA 0.567 4.917 4.350 0.000 0.000 0.268 92 E C -1.577 175.114 176.600 0.152 0.000 0.885 92 E CA -0.821 55.634 56.400 0.092 0.000 0.767 92 E CB 2.479 32.226 29.700 0.079 0.000 1.220 92 E HN 0.335 nan 8.360 nan 0.000 0.427 93 V N 2.460 122.470 119.914 0.160 0.000 2.482 93 V HA 0.299 4.419 4.120 0.000 0.000 0.295 93 V C -0.654 175.595 176.094 0.259 0.000 1.026 93 V CA -0.791 61.641 62.300 0.219 0.000 0.856 93 V CB 1.661 33.617 31.823 0.221 0.000 1.001 93 V HN 0.400 nan 8.190 nan 0.000 0.424 94 V N 6.570 126.636 119.914 0.254 0.000 2.448 94 V HA 0.751 4.871 4.120 0.000 0.000 0.295 94 V C -0.590 175.709 176.094 0.341 0.000 1.025 94 V CA -0.526 61.905 62.300 0.219 0.000 0.859 94 V CB 1.306 33.210 31.823 0.135 0.000 0.988 94 V HN 0.831 nan 8.190 nan 0.000 0.431 95 F N 1.135 121.176 119.950 0.151 0.000 2.678 95 F HA 0.745 5.272 4.527 0.000 0.000 0.308 95 F C -0.481 175.406 175.800 0.145 0.000 1.118 95 F CA -0.870 57.211 58.000 0.135 0.000 0.959 95 F CB 1.321 40.395 39.000 0.123 0.000 1.305 95 F HN 0.234 nan 8.300 nan 0.000 0.443 96 T N 2.302 116.965 114.554 0.180 0.000 2.806 96 T HA 0.664 5.014 4.350 0.000 0.000 0.290 96 T C 0.021 174.831 174.700 0.183 0.000 0.966 96 T CA -0.105 62.034 62.100 0.066 0.000 1.060 96 T CB 1.109 70.022 68.868 0.074 0.000 0.927 96 T HN 0.909 nan 8.240 nan 0.000 0.485 97 A N 4.470 127.294 122.820 0.006 0.000 2.362 97 A HA 0.521 4.841 4.320 0.000 0.000 0.276 97 A C 0.164 177.777 177.584 0.048 0.000 1.153 97 A CA -0.644 51.366 52.037 -0.045 0.000 0.813 97 A CB 0.068 18.728 19.000 -0.568 0.000 1.081 97 A HN 0.741 nan 8.150 nan 0.000 0.507 98 N N 2.012 120.823 118.700 0.186 0.000 2.399 98 N HA 0.211 4.951 4.740 0.000 0.000 0.280 98 N C -1.202 174.396 175.510 0.146 0.000 1.008 98 N CA -0.353 52.775 53.050 0.130 0.000 0.894 98 N CB 2.004 40.570 38.487 0.132 0.000 1.273 98 N HN 0.641 nan 8.380 nan 0.000 0.486 99 D N 0.691 121.146 120.400 0.091 0.000 2.722 99 D HA 0.054 4.694 4.640 0.000 0.000 0.239 99 D C 1.113 177.454 176.300 0.069 0.000 1.249 99 D CA -0.010 54.053 54.000 0.105 0.000 0.830 99 D CB 0.262 41.124 40.800 0.104 0.000 1.025 99 D HN 0.480 nan 8.370 nan 0.000 0.486 100 S N -1.764 113.972 115.700 0.060 0.000 2.359 100 S HA -0.082 4.388 4.470 0.000 0.000 0.224 100 S C 1.634 176.253 174.600 0.032 0.000 1.035 100 S CA 1.257 59.481 58.200 0.040 0.000 1.018 100 S CB 0.030 63.252 63.200 0.037 0.000 0.876 100 S HN 0.282 nan 8.310 nan 0.000 0.448 101 G N 1.824 110.641 108.800 0.028 0.000 2.451 101 G HA2 0.496 4.456 3.960 0.000 0.000 0.188 101 G HA3 0.496 4.456 3.960 0.000 0.000 0.188 101 G C -2.553 172.345 174.900 -0.003 0.000 1.512 101 G CA -0.325 44.781 45.100 0.011 0.000 0.679 101 G HN 0.523 nan 8.290 nan 0.000 0.640 102 P HA 0.410 nan 4.420 nan 0.000 0.297 102 P C -0.089 177.124 177.300 -0.145 0.000 1.319 102 P CA -0.465 62.580 63.100 -0.091 0.000 0.810 102 P CB 1.789 33.409 31.700 -0.133 0.000 0.947 103 R N 2.135 122.571 120.500 -0.105 0.000 2.282 103 R HA 0.206 4.546 4.340 0.000 0.000 0.195 103 R C 0.650 176.950 176.300 -0.000 0.000 0.909 103 R CA -0.163 55.931 56.100 -0.011 0.000 1.039 103 R CB 0.420 30.742 30.300 0.036 0.000 1.015 103 R HN 0.325 nan 8.270 nan 0.000 0.513 104 R N 0.623 121.042 120.500 -0.134 0.000 2.599 104 R HA 0.292 4.633 4.340 0.000 0.000 0.295 104 R C -1.688 174.488 176.300 -0.207 0.000 0.963 104 R CA -0.595 55.474 56.100 -0.052 0.000 0.883 104 R CB 1.153 31.435 30.300 -0.030 0.000 1.171 104 R HN -0.084 nan 8.270 nan 0.000 0.450 105 Y N 1.687 121.970 120.300 -0.028 0.000 2.328 105 Y HA 0.333 4.883 4.550 0.000 0.000 0.337 105 Y C -0.256 175.565 175.900 -0.132 0.000 0.966 105 Y CA -0.591 57.459 58.100 -0.083 0.000 1.136 105 Y CB 2.626 41.040 38.460 -0.077 0.000 1.170 105 Y HN 0.510 nan 8.280 nan 0.000 0.470 106 T N 5.335 119.876 114.554 -0.022 0.000 2.770 106 T HA 0.474 4.824 4.350 0.000 0.000 0.283 106 T C -0.441 174.206 174.700 -0.089 0.000 0.988 106 T CA -0.522 61.539 62.100 -0.066 0.000 0.957 106 T CB 0.458 69.283 68.868 -0.071 0.000 0.930 106 T HN 0.242 nan 8.240 nan 0.000 0.443 107 I N 3.477 123.984 120.570 -0.104 0.000 2.307 107 I HA 0.556 4.726 4.170 0.000 0.000 0.289 107 I C 0.415 176.483 176.117 -0.083 0.000 1.021 107 I CA -1.023 60.211 61.300 -0.109 0.000 1.224 107 I CB 0.364 38.299 38.000 -0.107 0.000 1.376 107 I HN 0.661 nan 8.210 nan 0.000 0.470 108 A N 5.547 128.317 122.820 -0.083 0.000 2.337 108 A HA 0.948 5.268 4.320 0.000 0.000 0.329 108 A C -0.435 177.096 177.584 -0.087 0.000 1.146 108 A CA -0.523 51.467 52.037 -0.078 0.000 0.800 108 A CB 1.523 20.476 19.000 -0.079 0.000 1.220 108 A HN 0.791 nan 8.150 nan 0.000 0.472 109 A N 1.317 124.098 122.820 -0.064 0.000 2.398 109 A HA 0.646 4.966 4.320 0.000 0.000 0.301 109 A C -1.418 176.145 177.584 -0.034 0.000 1.041 109 A CA -0.396 51.602 52.037 -0.066 0.000 0.711 109 A CB 1.162 20.267 19.000 0.176 0.000 1.240 109 A HN 1.519 nan 8.150 nan 0.000 0.420 110 L N 3.512 124.697 121.223 -0.064 0.000 2.294 110 L HA 0.627 4.967 4.340 0.000 0.000 0.283 110 L C -1.168 175.789 176.870 0.146 0.000 1.015 110 L CA -0.262 54.589 54.840 0.018 0.000 0.831 110 L CB 0.757 42.809 42.059 -0.012 0.000 1.217 110 L HN 0.615 nan 8.230 nan 0.000 0.420 111 L N 4.487 125.844 121.223 0.223 0.000 2.289 111 L HA 0.651 4.991 4.340 0.000 0.000 0.285 111 L C 0.089 177.302 176.870 0.573 0.000 1.049 111 L CA -0.263 54.831 54.840 0.423 0.000 0.804 111 L CB 1.479 43.739 42.059 0.335 0.000 1.195 111 L HN 0.640 nan 8.230 nan 0.000 0.428 112 S N 2.282 118.297 115.700 0.525 0.000 2.667 112 S HA 0.470 4.940 4.470 0.000 0.000 0.292 112 S C -2.051 172.563 174.600 0.023 0.000 1.126 112 S CA -1.004 57.379 58.200 0.306 0.000 0.881 112 S CB 2.299 65.606 63.200 0.177 0.000 1.132 112 S HN 0.347 nan 8.310 nan 0.000 0.492 113 P HA -0.018 nan 4.420 nan 0.000 0.216 113 P C 0.087 177.232 177.300 -0.260 0.000 1.153 113 P CA 1.361 64.073 63.100 -0.647 0.000 0.848 113 P CB 0.060 31.447 31.700 -0.521 0.000 0.787 114 Y N -2.093 118.170 120.300 -0.061 0.000 2.612 114 Y HA 0.429 4.978 4.550 -0.000 0.000 0.250 114 Y C 0.810 176.761 175.900 0.085 0.000 1.175 114 Y CA -0.091 57.974 58.100 -0.058 0.000 1.205 114 Y CB 0.635 38.972 38.460 -0.204 0.000 1.201 114 Y HN -0.154 nan 8.280 nan 0.000 0.532 115 S N -0.236 115.664 115.700 0.334 0.000 2.596 115 S HA 0.658 5.128 4.470 0.000 0.000 0.270 115 S C -2.060 172.777 174.600 0.395 0.000 1.155 115 S CA -0.483 57.927 58.200 0.351 0.000 0.827 115 S CB 1.366 64.686 63.200 0.200 0.000 1.130 115 S HN 0.139 nan 8.310 nan 0.000 0.467 116 Y N 0.454 120.824 120.300 0.116 0.000 2.609 116 Y HA 0.791 5.341 4.550 0.000 0.000 0.336 116 Y C -1.482 174.442 175.900 0.040 0.000 1.129 116 Y CA -0.801 57.339 58.100 0.067 0.000 1.040 116 Y CB 1.209 39.673 38.460 0.007 0.000 1.310 116 Y HN 0.528 nan 8.280 nan 0.000 0.460 117 S N 2.165 117.637 115.700 -0.380 0.000 2.503 117 S HA 0.728 5.198 4.470 0.000 0.000 0.301 117 S C -1.033 173.138 174.600 -0.716 0.000 1.087 117 S CA -0.659 57.292 58.200 -0.414 0.000 1.042 117 S CB 1.721 64.816 63.200 -0.175 0.000 1.043 117 S HN 0.803 nan 8.310 nan 0.000 0.489 118 T N 2.252 116.475 114.554 -0.552 0.000 2.912 118 T HA 0.708 5.058 4.350 0.000 0.000 0.299 118 T C -1.212 173.374 174.700 -0.189 0.000 1.052 118 T CA -0.550 61.310 62.100 -0.400 0.000 0.996 118 T CB 1.151 69.783 68.868 -0.393 0.000 1.070 118 T HN 0.555 nan 8.240 nan 0.000 0.465 119 M N 3.875 123.392 119.600 -0.138 0.000 2.572 119 M HA 0.877 5.357 4.480 0.000 0.000 0.299 119 M C -1.765 174.482 176.300 -0.090 0.000 1.205 119 M CA -0.565 54.679 55.300 -0.094 0.000 0.876 119 M CB 1.940 34.489 32.600 -0.085 0.000 1.728 119 M HN 0.656 nan 8.290 nan 0.000 0.458 120 A N 3.226 125.997 122.820 -0.080 0.000 2.343 120 A HA 0.791 5.111 4.320 0.000 0.000 0.316 120 A C -1.569 175.968 177.584 -0.077 0.000 1.104 120 A CA -0.682 51.298 52.037 -0.094 0.000 0.768 120 A CB 1.186 20.121 19.000 -0.107 0.000 1.213 120 A HN 0.731 nan 8.150 nan 0.000 0.456 121 V N 3.009 122.873 119.914 -0.083 0.000 2.384 121 V HA 0.464 4.584 4.120 0.000 0.000 0.287 121 V C -0.424 175.598 176.094 -0.120 0.000 1.020 121 V CA -0.475 61.774 62.300 -0.084 0.000 0.850 121 V CB 1.329 33.110 31.823 -0.070 0.000 0.987 121 V HN 0.615 nan 8.190 nan 0.000 0.436 122 V N 4.855 124.680 119.914 -0.148 0.000 2.407 122 V HA 0.711 4.831 4.120 0.000 0.000 0.291 122 V C 0.218 176.196 176.094 -0.193 0.000 1.018 122 V CA -0.217 61.924 62.300 -0.265 0.000 0.842 122 V CB 1.696 33.330 31.823 -0.316 0.000 0.996 122 V HN 1.054 nan 8.190 nan 0.000 0.426 123 T N 1.227 115.669 114.554 -0.187 0.000 2.838 123 T HA 0.714 5.064 4.350 0.000 0.000 0.292 123 T C -0.364 174.276 174.700 -0.100 0.000 1.113 123 T CA -0.652 61.378 62.100 -0.116 0.000 1.008 123 T CB 1.774 70.595 68.868 -0.078 0.000 1.259 123 T HN 0.698 nan 8.240 nan 0.000 0.520 124 N N 0.000 118.662 118.700 -0.063 0.000 1.763 124 N HA 0.000 4.740 4.740 0.000 0.000 0.220 124 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 124 N CB 0.000 38.471 38.487 -0.026 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667