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 3hpn_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVVLLDFAAA GGELGWLTHP YGKGWDLMQN IMNDMPIYMY SVcNVMSGDQ DATA SEQUENCE DNWLRTNWVY RGEAERIFIE LKFTVRDcNS FPGGASScKE TFNLYYAESD DATA SEQUENCE LDYGTNFQKR LFTKIDTIAP DEITVSSDFE ARHVKLNVEE RSVGPLTRKG DATA SEQUENCE FYLAFQDIGA cVALLSVRVY YKKC 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.521 176.600 -0.131 0.000 1.382 1 E CA 0.000 56.333 56.400 -0.112 0.000 0.976 1 E CB 0.000 29.541 29.700 -0.264 0.000 0.812 2 V N 2.584 122.378 119.914 -0.200 0.000 2.370 2 V HA 0.285 4.403 4.120 -0.002 0.000 0.283 2 V C -0.090 175.984 176.094 -0.034 0.000 1.023 2 V CA -0.752 61.408 62.300 -0.233 0.000 0.857 2 V CB 1.618 33.097 31.823 -0.573 0.000 0.985 2 V HN 0.456 nan 8.190 nan 0.000 0.443 3 V N 6.872 126.815 119.914 0.049 0.000 2.364 3 V HA 0.287 4.406 4.120 -0.002 0.000 0.272 3 V C 0.883 177.082 176.094 0.175 0.000 1.036 3 V CA -0.125 62.265 62.300 0.150 0.000 0.880 3 V CB 1.295 33.180 31.823 0.103 0.000 0.991 3 V HN 0.750 nan 8.190 nan 0.000 0.460 4 L N 4.535 125.907 121.223 0.249 0.000 2.249 4 L HA 0.312 4.650 4.340 -0.002 0.000 0.207 4 L C 0.247 177.225 176.870 0.181 0.000 1.090 4 L CA 0.906 55.882 54.840 0.226 0.000 0.802 4 L CB 0.229 42.474 42.059 0.309 0.000 0.947 4 L HN 0.477 nan 8.230 nan 0.000 0.453 5 L N -0.708 120.654 121.223 0.232 0.000 2.513 5 L HA 0.520 4.858 4.340 -0.002 0.000 0.261 5 L C -2.033 175.014 176.870 0.295 0.000 0.945 5 L CA -0.223 54.764 54.840 0.245 0.000 0.848 5 L CB 2.198 44.403 42.059 0.242 0.000 1.334 5 L HN -0.204 nan 8.230 nan 0.000 0.407 6 D N 2.667 123.245 120.400 0.297 0.000 2.328 6 D HA 0.149 4.788 4.640 -0.002 0.000 0.243 6 D C 0.211 176.690 176.300 0.297 0.000 1.324 6 D CA -0.312 53.857 54.000 0.281 0.000 0.966 6 D CB 0.558 41.468 40.800 0.183 0.000 1.324 6 D HN 0.402 nan 8.370 nan 0.000 0.549 7 F N 3.619 123.711 119.950 0.237 0.000 2.095 7 F HA -0.061 4.464 4.527 -0.003 0.000 0.298 7 F C 1.911 177.749 175.800 0.064 0.000 1.104 7 F CA 2.039 60.134 58.000 0.158 0.000 1.232 7 F CB 0.078 39.138 39.000 0.101 0.000 0.987 7 F HN 0.388 nan 8.300 nan 0.000 0.475 8 A N 0.492 123.339 122.820 0.044 0.000 2.121 8 A HA 0.321 4.640 4.320 -0.002 0.000 0.218 8 A C 1.493 179.033 177.584 -0.074 0.000 1.154 8 A CA 0.706 52.704 52.037 -0.064 0.000 0.679 8 A CB -1.451 17.613 19.000 0.107 0.000 0.795 8 A HN 0.468 nan 8.150 nan 0.000 0.458 9 A N -0.873 121.930 122.820 -0.029 0.000 2.272 9 A HA 0.602 4.921 4.320 -0.002 0.000 0.275 9 A C 1.002 178.553 177.584 -0.054 0.000 1.096 9 A CA 0.069 52.098 52.037 -0.014 0.000 0.822 9 A CB 0.057 19.075 19.000 0.030 0.000 1.088 9 A HN 1.230 nan 8.150 nan 0.000 0.495 10 A N -0.129 122.674 122.820 -0.029 0.000 2.849 10 A HA 0.446 4.764 4.320 -0.002 0.000 0.246 10 A C 1.145 178.695 177.584 -0.055 0.000 1.820 10 A CA 0.843 52.857 52.037 -0.038 0.000 1.512 10 A CB -1.608 17.385 19.000 -0.012 0.000 0.884 10 A HN 2.363 nan 8.150 nan 0.000 0.626 11 G N -1.991 106.745 108.800 -0.105 0.000 3.268 11 G HA2 0.038 3.996 3.960 -0.002 0.000 0.220 11 G HA3 0.038 3.996 3.960 -0.002 0.000 0.220 11 G C 0.874 175.733 174.900 -0.069 0.000 0.942 11 G CA 0.207 45.248 45.100 -0.099 0.000 0.918 11 G HN 1.030 nan 8.290 nan 0.000 0.658 12 G N 1.258 109.997 108.800 -0.100 0.000 2.598 12 G HA2 0.098 4.057 3.960 -0.002 0.000 0.215 12 G HA3 0.098 4.057 3.960 -0.002 0.000 0.215 12 G C 1.388 176.268 174.900 -0.032 0.000 1.131 12 G CA 1.443 46.558 45.100 0.025 0.000 0.785 12 G HN 0.602 nan 8.290 nan 0.000 0.539 13 E N 0.209 120.149 120.200 -0.434 0.000 2.427 13 E HA 0.002 4.351 4.350 -0.002 0.000 0.196 13 E C 0.397 176.902 176.600 -0.158 0.000 1.028 13 E CA -0.039 56.050 56.400 -0.518 0.000 0.864 13 E CB -0.200 28.892 29.700 -1.014 0.000 0.813 13 E HN 0.130 nan 8.360 nan 0.000 0.514 14 L N 0.928 122.148 121.223 -0.005 0.000 2.375 14 L HA 0.413 4.752 4.340 -0.002 0.000 0.271 14 L C 1.449 178.555 176.870 0.393 0.000 1.107 14 L CA 1.074 55.995 54.840 0.134 0.000 0.806 14 L CB 0.480 42.582 42.059 0.072 0.000 1.146 14 L HN 0.359 nan 8.230 nan 0.000 0.447 15 G N 1.008 110.036 108.800 0.379 0.000 2.132 15 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.228 15 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.228 15 G C -0.586 174.580 174.900 0.443 0.000 1.000 15 G CA -0.423 44.893 45.100 0.360 0.000 0.693 15 G HN 0.414 nan 8.290 nan 0.000 0.515 16 W N -0.406 120.990 121.300 0.160 0.000 2.512 16 W HA 0.792 5.452 4.660 0.000 0.000 0.335 16 W C 0.333 176.883 176.519 0.052 0.000 1.088 16 W CA -1.329 56.071 57.345 0.090 0.000 1.236 16 W CB 1.076 30.539 29.460 0.005 0.000 1.307 16 W HN 0.238 nan 8.180 nan 0.000 0.567 17 L N 2.909 124.227 121.223 0.159 0.000 2.334 17 L HA 0.783 5.122 4.340 -0.002 0.000 0.276 17 L C 0.078 176.956 176.870 0.014 0.000 1.014 17 L CA -0.356 54.524 54.840 0.066 0.000 0.815 17 L CB 1.522 43.559 42.059 -0.037 0.000 1.268 17 L HN 0.532 nan 8.230 nan 0.000 0.428 18 T N -0.017 114.613 114.554 0.127 0.000 2.863 18 T HA 0.545 4.893 4.350 -0.002 0.000 0.285 18 T C -0.963 173.883 174.700 0.242 0.000 1.009 18 T CA -0.615 61.594 62.100 0.182 0.000 0.989 18 T CB 1.384 70.448 68.868 0.327 0.000 1.004 18 T HN 0.787 nan 8.240 nan 0.000 0.455 19 H N 2.128 121.270 119.070 0.119 0.000 3.042 19 H HA 0.526 5.081 4.556 -0.002 0.000 0.345 19 H C -3.077 172.403 175.328 0.254 0.000 1.052 19 H CA -1.411 54.729 56.048 0.153 0.000 1.311 19 H CB 2.187 31.992 29.762 0.072 0.000 1.810 19 H HN 0.484 nan 8.280 nan 0.000 0.505 20 P HA 0.050 nan 4.420 nan 0.000 0.272 20 P C -1.156 176.151 177.300 0.011 0.000 1.223 20 P CA -0.146 62.739 63.100 -0.358 0.000 0.784 20 P CB 0.584 32.112 31.700 -0.287 0.000 0.923 21 Y N 1.048 121.334 120.300 -0.023 0.000 2.304 21 Y HA 0.467 5.016 4.550 -0.002 0.000 0.328 21 Y C 1.472 177.391 175.900 0.030 0.000 1.123 21 Y CA 1.635 59.761 58.100 0.044 0.000 1.218 21 Y CB 0.659 39.162 38.460 0.072 0.000 1.207 21 Y HN 0.801 nan 8.280 nan 0.000 0.495 22 G N 4.321 112.631 108.800 -0.818 0.000 2.491 22 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.203 22 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.203 22 G C 0.482 175.192 174.900 -0.317 0.000 1.052 22 G CA 0.241 44.968 45.100 -0.622 0.000 0.675 22 G HN 0.588 nan 8.290 nan 0.000 0.504 23 K N 0.137 120.416 120.400 -0.202 0.000 3.862 23 K HA 0.620 4.939 4.320 -0.002 0.000 0.243 23 K C 1.718 178.246 176.600 -0.120 0.000 1.020 23 K CA 0.154 56.356 56.287 -0.141 0.000 1.799 23 K CB -0.663 31.770 32.500 -0.111 0.000 2.987 23 K HN 1.123 nan 8.250 nan 0.000 0.818 24 G N 1.254 109.981 108.800 -0.121 0.000 2.529 24 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.491 24 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.491 24 G C -0.636 174.205 174.900 -0.098 0.000 1.387 24 G CA 0.681 45.693 45.100 -0.147 0.000 0.928 24 G HN 0.438 nan 8.290 nan 0.000 0.515 25 W N 0.479 121.781 121.300 0.003 0.000 2.193 25 W HA 0.496 5.154 4.660 -0.003 0.000 0.338 25 W C 0.423 177.034 176.519 0.154 0.000 1.310 25 W CA 0.601 57.985 57.345 0.066 0.000 1.243 25 W CB 0.539 30.022 29.460 0.037 0.000 1.165 25 W HN 0.426 nan 8.180 nan 0.000 0.566 26 D N 2.433 123.116 120.400 0.471 0.000 2.970 26 D HA 0.137 4.776 4.640 -0.002 0.000 0.230 26 D C -1.773 174.595 176.300 0.113 0.000 1.276 26 D CA -0.779 53.376 54.000 0.258 0.000 0.910 26 D CB 1.744 42.600 40.800 0.093 0.000 1.590 26 D HN 0.175 nan 8.370 nan 0.000 0.551 27 L N 4.366 125.541 121.223 -0.079 0.000 2.313 27 L HA 0.434 4.773 4.340 -0.002 0.000 0.282 27 L C -0.636 176.164 176.870 -0.117 0.000 1.092 27 L CA 0.313 54.889 54.840 -0.441 0.000 0.831 27 L CB 0.287 42.035 42.059 -0.519 0.000 1.159 27 L HN 0.360 nan 8.230 nan 0.000 0.442 28 M N 4.903 124.452 119.600 -0.084 0.000 2.464 28 M HA 0.382 4.861 4.480 -0.002 0.000 0.308 28 M C -0.820 175.425 176.300 -0.090 0.000 1.127 28 M CA -0.540 54.733 55.300 -0.045 0.000 0.913 28 M CB 2.077 34.656 32.600 -0.035 0.000 1.689 28 M HN 0.536 nan 8.290 nan 0.000 0.445 29 Q N 2.629 122.314 119.800 -0.191 0.000 2.372 29 Q HA 0.321 4.660 4.340 -0.002 0.000 0.259 29 Q C -1.205 174.629 176.000 -0.276 0.000 0.993 29 Q CA -0.457 55.073 55.803 -0.454 0.000 0.854 29 Q CB 1.097 29.481 28.738 -0.589 0.000 1.231 29 Q HN 0.597 nan 8.270 nan 0.000 0.462 30 N N 3.465 122.024 118.700 -0.234 0.000 2.476 30 N HA 0.519 5.258 4.740 -0.002 0.000 0.275 30 N C -0.654 174.753 175.510 -0.171 0.000 1.190 30 N CA -0.104 52.856 53.050 -0.150 0.000 0.977 30 N CB 1.015 39.453 38.487 -0.082 0.000 1.200 30 N HN 0.551 nan 8.380 nan 0.000 0.515 31 I N 1.020 121.522 120.570 -0.113 0.000 2.499 31 I HA 0.348 4.517 4.170 -0.002 0.000 0.288 31 I C -0.831 175.249 176.117 -0.062 0.000 1.048 31 I CA -0.620 60.621 61.300 -0.098 0.000 1.062 31 I CB 1.830 39.778 38.000 -0.087 0.000 1.238 31 I HN 0.208 nan 8.210 nan 0.000 0.426 32 M N 6.563 126.131 119.600 -0.053 0.000 2.213 32 M HA 0.441 4.920 4.480 -0.002 0.000 0.286 32 M C -0.537 175.745 176.300 -0.030 0.000 1.008 32 M CA -0.139 55.139 55.300 -0.035 0.000 0.937 32 M CB 1.050 33.633 32.600 -0.030 0.000 1.600 32 M HN 0.500 nan 8.290 nan 0.000 0.450 33 N N 3.743 122.428 118.700 -0.024 0.000 2.705 33 N HA -0.215 4.524 4.740 -0.002 0.000 0.255 33 N C -0.680 174.817 175.510 -0.021 0.000 1.008 33 N CA 1.279 54.317 53.050 -0.020 0.000 0.742 33 N CB -0.953 37.524 38.487 -0.016 0.000 0.906 33 N HN 0.953 nan 8.380 nan 0.000 0.541 34 D N -2.358 118.026 120.400 -0.025 0.000 3.006 34 D HA -0.189 4.450 4.640 -0.002 0.000 0.208 34 D C -0.104 176.178 176.300 -0.030 0.000 1.116 34 D CA 1.153 55.138 54.000 -0.026 0.000 0.998 34 D CB -0.423 40.366 40.800 -0.018 0.000 1.124 34 D HN 0.437 nan 8.370 nan 0.000 0.413 35 M N 0.572 120.151 119.600 -0.034 0.000 2.113 35 M HA 0.300 4.779 4.480 -0.002 0.000 0.352 35 M C -2.196 174.066 176.300 -0.064 0.000 1.170 35 M CA -1.975 53.303 55.300 -0.035 0.000 1.053 35 M CB 0.722 33.307 32.600 -0.025 0.000 1.601 35 M HN -0.226 nan 8.290 nan 0.000 0.459 36 P HA 0.215 nan 4.420 nan 0.000 0.271 36 P C -0.657 176.541 177.300 -0.171 0.000 1.220 36 P CA -0.026 62.968 63.100 -0.176 0.000 0.768 36 P CB 0.640 32.255 31.700 -0.142 0.000 0.848 37 I N 3.895 124.315 120.570 -0.250 0.000 2.439 37 I HA 0.354 4.523 4.170 -0.002 0.000 0.283 37 I C -1.221 174.763 176.117 -0.221 0.000 1.023 37 I CA -1.130 60.076 61.300 -0.156 0.000 1.100 37 I CB 0.710 38.673 38.000 -0.061 0.000 1.238 37 I HN 0.134 nan 8.210 nan 0.000 0.445 38 Y N 7.692 127.928 120.300 -0.107 0.000 2.335 38 Y HA 0.630 5.181 4.550 0.001 0.000 0.323 38 Y C 0.500 176.469 175.900 0.114 0.000 1.224 38 Y CA -0.408 57.629 58.100 -0.105 0.000 1.241 38 Y CB 1.654 39.918 38.460 -0.326 0.000 1.235 38 Y HN 0.561 nan 8.280 nan 0.000 0.492 39 M N 1.091 120.860 119.600 0.282 0.000 2.520 39 M HA 0.498 4.977 4.480 -0.002 0.000 0.280 39 M C -2.409 173.869 176.300 -0.036 0.000 1.232 39 M CA -0.953 54.479 55.300 0.220 0.000 0.892 39 M CB 2.259 34.932 32.600 0.121 0.000 1.728 39 M HN 0.552 nan 8.290 nan 0.000 0.475 40 Y N 0.728 120.964 120.300 -0.107 0.000 2.328 40 Y HA 0.632 5.181 4.550 -0.001 0.000 0.337 40 Y C 0.079 176.089 175.900 0.183 0.000 1.008 40 Y CA 0.204 58.277 58.100 -0.046 0.000 1.129 40 Y CB 1.884 40.122 38.460 -0.371 0.000 1.185 40 Y HN 0.820 nan 8.280 nan 0.000 0.476 41 S N 3.036 118.973 115.700 0.395 0.000 2.540 41 S HA 0.805 5.274 4.470 -0.002 0.000 0.275 41 S C -1.900 172.706 174.600 0.009 0.000 1.123 41 S CA -0.609 57.702 58.200 0.184 0.000 0.907 41 S CB 1.467 64.717 63.200 0.084 0.000 1.081 41 S HN 0.503 nan 8.310 nan 0.000 0.476 42 V N 3.356 123.127 119.914 -0.238 0.000 3.048 42 V HA 0.728 4.847 4.120 -0.002 0.000 0.303 42 V C -1.301 174.624 176.094 -0.283 0.000 1.214 42 V CA -0.375 61.694 62.300 -0.386 0.000 0.984 42 V CB 1.894 33.185 31.823 -0.887 0.000 1.054 42 V HN 1.062 nan 8.190 nan 0.000 0.430 43 c N 5.528 123.997 118.600 -0.219 0.000 3.235 43 c HA 0.437 5.006 4.570 -0.002 0.000 0.198 43 c C 0.093 174.059 174.090 -0.207 0.000 1.527 43 c CA -0.560 55.671 56.329 -0.163 0.000 1.167 43 c CB -1.285 41.195 42.510 -0.050 0.000 1.938 43 c HN 0.919 nan 8.230 nan 0.000 0.593 44 N N 1.105 119.665 118.700 -0.234 0.000 3.229 44 N HA 0.155 4.893 4.740 -0.002 0.000 0.275 44 N C 1.221 176.587 175.510 -0.241 0.000 1.225 44 N CA -0.175 52.745 53.050 -0.216 0.000 1.119 44 N CB 0.926 39.301 38.487 -0.188 0.000 1.392 44 N HN 0.602 nan 8.380 nan 0.000 0.520 45 V N -1.718 117.991 119.914 -0.342 0.000 3.506 45 V HA 0.130 4.249 4.120 -0.002 0.000 0.263 45 V C 1.388 177.288 176.094 -0.324 0.000 1.203 45 V CA 0.635 62.693 62.300 -0.403 0.000 1.133 45 V CB -0.053 31.312 31.823 -0.763 0.000 0.802 45 V HN 0.490 nan 8.190 nan 0.000 0.459 46 M N 1.612 121.052 119.600 -0.266 0.000 2.371 46 M HA 0.348 4.827 4.480 -0.002 0.000 0.246 46 M C 0.558 176.788 176.300 -0.117 0.000 1.103 46 M CA 0.382 55.576 55.300 -0.177 0.000 1.010 46 M CB -0.018 32.493 32.600 -0.149 0.000 1.457 46 M HN 0.661 nan 8.290 nan 0.000 0.486 47 S N -0.685 114.946 115.700 -0.116 0.000 2.526 47 S HA 0.806 5.275 4.470 -0.002 0.000 0.293 47 S C 0.228 174.783 174.600 -0.076 0.000 1.092 47 S CA -0.835 57.315 58.200 -0.082 0.000 0.980 47 S CB 2.219 65.374 63.200 -0.075 0.000 1.048 47 S HN 0.278 nan 8.310 nan 0.000 0.483 48 G N 0.106 108.874 108.800 -0.053 0.000 2.553 48 G HA2 0.454 4.413 3.960 -0.002 0.000 0.278 48 G HA3 0.454 4.413 3.960 -0.002 0.000 0.278 48 G C -0.453 174.426 174.900 -0.035 0.000 1.349 48 G CA -0.490 44.584 45.100 -0.042 0.000 1.037 48 G HN 0.858 nan 8.290 nan 0.000 0.508 49 D N -1.085 119.303 120.400 -0.021 0.000 2.870 49 D HA -0.106 4.532 4.640 -0.002 0.000 0.228 49 D C 0.083 176.377 176.300 -0.011 0.000 1.147 49 D CA 0.861 54.857 54.000 -0.007 0.000 0.757 49 D CB -0.593 40.205 40.800 -0.003 0.000 1.091 49 D HN 0.258 nan 8.370 nan 0.000 0.429 50 Q N 0.578 120.360 119.800 -0.030 0.000 2.304 50 Q HA 0.334 4.673 4.340 -0.002 0.000 0.260 50 Q C 0.168 176.159 176.000 -0.015 0.000 0.965 50 Q CA 0.492 56.268 55.803 -0.046 0.000 0.898 50 Q CB 1.194 29.875 28.738 -0.095 0.000 1.196 50 Q HN 0.133 nan 8.270 nan 0.000 0.402 51 D N 2.522 122.931 120.400 0.016 0.000 2.714 51 D HA 0.162 4.801 4.640 -0.002 0.000 0.264 51 D C -1.153 175.236 176.300 0.149 0.000 1.231 51 D CA -0.314 53.741 54.000 0.092 0.000 0.802 51 D CB 0.156 41.077 40.800 0.202 0.000 1.319 51 D HN 0.276 nan 8.370 nan 0.000 0.528 52 N N 1.464 120.164 118.700 0.000 0.000 2.399 52 N HA 0.385 5.124 4.740 -0.002 0.000 0.295 52 N C -0.819 174.829 175.510 0.229 0.000 1.048 52 N CA -0.228 52.889 53.050 0.112 0.000 0.886 52 N CB 1.206 39.630 38.487 -0.104 0.000 1.185 52 N HN 0.204 nan 8.380 nan 0.000 0.487 53 W N 1.554 123.047 121.300 0.323 0.000 2.656 53 W HA 0.491 5.150 4.660 -0.002 0.000 0.327 53 W C -0.525 175.952 176.519 -0.070 0.000 1.041 53 W CA -0.721 56.697 57.345 0.122 0.000 1.229 53 W CB 1.245 30.660 29.460 -0.075 0.000 1.397 53 W HN 0.231 nan 8.180 nan 0.000 0.479 54 L N 4.614 125.747 121.223 -0.149 0.000 2.349 54 L HA 0.602 4.941 4.340 -0.002 0.000 0.278 54 L C -0.674 176.092 176.870 -0.173 0.000 0.996 54 L CA -0.970 53.638 54.840 -0.386 0.000 0.825 54 L CB 1.169 42.571 42.059 -1.095 0.000 1.243 54 L HN 0.451 nan 8.230 nan 0.000 0.412 55 R N 2.997 123.355 120.500 -0.236 0.000 2.437 55 R HA 0.498 4.836 4.340 -0.002 0.000 0.310 55 R C -0.351 175.776 176.300 -0.289 0.000 0.955 55 R CA -0.182 55.777 56.100 -0.234 0.000 0.851 55 R CB 1.359 31.409 30.300 -0.416 0.000 1.161 55 R HN 0.881 nan 8.270 nan 0.000 0.446 56 T N 1.343 115.578 114.554 -0.532 0.000 2.724 56 T HA -0.007 4.342 4.350 -0.002 0.000 0.324 56 T C 0.735 175.212 174.700 -0.371 0.000 1.071 56 T CA -0.619 60.827 62.100 -1.089 0.000 1.061 56 T CB 0.331 68.730 68.868 -0.782 0.000 0.990 56 T HN 0.722 nan 8.240 nan 0.000 0.543 57 N N -0.036 118.430 118.700 -0.391 0.000 2.297 57 N HA -0.078 4.661 4.740 -0.002 0.000 0.232 57 N C -0.315 175.203 175.510 0.013 0.000 1.311 57 N CA -0.530 52.510 53.050 -0.017 0.000 0.897 57 N CB 0.067 38.556 38.487 0.002 0.000 1.137 57 N HN 0.806 nan 8.380 nan 0.000 0.449 58 W N 0.972 122.141 121.300 -0.217 0.000 2.264 58 W HA 0.227 4.886 4.660 -0.002 0.000 0.331 58 W C -0.859 175.278 176.519 -0.636 0.000 1.364 58 W CA -0.495 56.436 57.345 -0.691 0.000 1.253 58 W CB -0.022 29.112 29.460 -0.544 0.000 1.215 58 W HN 0.210 nan 8.180 nan 0.000 0.561 59 V N 8.492 127.720 119.914 -1.143 0.000 2.487 59 V HA 0.182 4.301 4.120 -0.002 0.000 0.298 59 V C -0.550 174.716 176.094 -1.381 0.000 1.028 59 V CA -1.286 60.340 62.300 -1.125 0.000 0.860 59 V CB 0.682 31.751 31.823 -1.258 0.000 0.991 59 V HN 0.240 nan 8.190 nan 0.000 0.427 60 Y N 3.229 123.001 120.300 -0.880 0.000 2.511 60 Y HA 0.167 4.715 4.550 -0.002 0.000 0.332 60 Y C 1.570 177.281 175.900 -0.315 0.000 1.177 60 Y CA 0.270 57.962 58.100 -0.680 0.000 1.422 60 Y CB 0.574 38.762 38.460 -0.453 0.000 1.271 60 Y HN 0.585 nan 8.280 nan 0.000 0.550 61 R N 2.166 122.645 120.500 -0.035 0.000 2.073 61 R HA 0.059 4.397 4.340 -0.002 0.000 0.229 61 R C 1.489 177.784 176.300 -0.008 0.000 1.120 61 R CA 1.072 57.221 56.100 0.083 0.000 0.967 61 R CB -0.490 29.842 30.300 0.054 0.000 0.862 61 R HN 1.100 nan 8.270 nan 0.000 0.436 62 G N 1.003 109.802 108.800 -0.001 0.000 2.622 62 G HA2 -0.443 3.515 3.960 -0.002 0.000 0.307 62 G HA3 -0.443 3.515 3.960 -0.002 0.000 0.307 62 G C 0.337 175.187 174.900 -0.083 0.000 1.226 62 G CA 0.665 45.749 45.100 -0.028 0.000 0.997 62 G HN 0.631 nan 8.290 nan 0.000 0.551 63 E N 1.109 121.236 120.200 -0.122 0.000 2.474 63 E HA 0.551 4.900 4.350 -0.002 0.000 0.195 63 E C 1.178 177.582 176.600 -0.326 0.000 1.039 63 E CA 0.480 56.793 56.400 -0.145 0.000 0.881 63 E CB 0.132 29.806 29.700 -0.043 0.000 0.970 63 E HN 1.198 nan 8.360 nan 0.000 0.486 64 A N 1.479 123.905 122.820 -0.658 0.000 2.540 64 A HA -0.017 4.302 4.320 -0.002 0.000 0.239 64 A C 0.596 177.951 177.584 -0.383 0.000 1.061 64 A CA 0.138 51.652 52.037 -0.871 0.000 0.758 64 A CB 0.396 18.821 19.000 -0.958 0.000 0.991 64 A HN 0.369 nan 8.150 nan 0.000 0.502 65 E N 0.649 120.684 120.200 -0.275 0.000 2.288 65 E HA 0.115 4.463 4.350 -0.002 0.000 0.200 65 E C 0.761 177.225 176.600 -0.226 0.000 0.880 65 E CA 0.148 56.433 56.400 -0.191 0.000 0.971 65 E CB 0.375 30.004 29.700 -0.117 0.000 0.954 65 E HN 0.677 nan 8.360 nan 0.000 0.489 66 R N 1.533 121.902 120.500 -0.218 0.000 2.393 66 R HA 0.385 4.724 4.340 -0.002 0.000 0.315 66 R C -0.886 175.195 176.300 -0.365 0.000 0.952 66 R CA -0.389 55.509 56.100 -0.336 0.000 0.842 66 R CB 0.808 30.903 30.300 -0.340 0.000 1.163 66 R HN 0.073 nan 8.270 nan 0.000 0.450 67 I N 0.277 120.553 120.570 -0.489 0.000 2.577 67 I HA 0.573 4.741 4.170 -0.002 0.000 0.305 67 I C -1.231 174.501 176.117 -0.642 0.000 0.986 67 I CA -0.834 60.233 61.300 -0.388 0.000 1.189 67 I CB 1.385 39.165 38.000 -0.366 0.000 1.355 67 I HN 0.360 nan 8.210 nan 0.000 0.476 68 F N 4.560 124.246 119.950 -0.440 0.000 2.495 68 F HA 0.632 5.157 4.527 -0.002 0.000 0.327 68 F C -0.158 175.423 175.800 -0.365 0.000 1.103 68 F CA -0.571 57.108 58.000 -0.535 0.000 0.949 68 F CB 1.873 40.282 39.000 -0.984 0.000 1.142 68 F HN 0.270 nan 8.300 nan 0.000 0.457 69 I N 2.552 123.143 120.570 0.034 0.000 2.411 69 I HA 0.259 4.428 4.170 -0.002 0.000 0.284 69 I C -0.638 175.628 176.117 0.248 0.000 1.012 69 I CA -0.454 60.936 61.300 0.151 0.000 1.119 69 I CB 1.660 39.721 38.000 0.101 0.000 1.261 69 I HN 0.583 nan 8.210 nan 0.000 0.448 70 E N 7.787 128.188 120.200 0.336 0.000 2.133 70 E HA 0.554 4.903 4.350 -0.002 0.000 0.274 70 E C -1.519 175.283 176.600 0.335 0.000 0.930 70 E CA -0.607 55.993 56.400 0.334 0.000 0.770 70 E CB 1.337 31.249 29.700 0.354 0.000 1.104 70 E HN 0.548 nan 8.360 nan 0.000 0.403 71 L N 4.487 125.921 121.223 0.351 0.000 2.341 71 L HA 0.513 4.852 4.340 -0.002 0.000 0.278 71 L C -0.268 176.881 176.870 0.465 0.000 1.005 71 L CA -0.801 54.288 54.840 0.415 0.000 0.818 71 L CB 1.702 44.045 42.059 0.473 0.000 1.259 71 L HN 0.366 nan 8.230 nan 0.000 0.418 72 K N 4.476 125.115 120.400 0.398 0.000 2.292 72 K HA 0.747 5.066 4.320 -0.002 0.000 0.257 72 K C -1.222 175.605 176.600 0.379 0.000 0.940 72 K CA -0.515 55.952 56.287 0.301 0.000 0.811 72 K CB 2.223 34.826 32.500 0.172 0.000 1.120 72 K HN 0.445 nan 8.250 nan 0.000 0.428 73 F N -1.736 118.292 119.950 0.131 0.000 2.713 73 F HA 0.513 5.039 4.527 -0.001 0.000 0.311 73 F C -0.852 175.019 175.800 0.118 0.000 1.141 73 F CA -1.096 56.974 58.000 0.117 0.000 0.939 73 F CB 1.358 40.461 39.000 0.172 0.000 1.325 73 F HN 0.390 nan 8.300 nan 0.000 0.453 74 T N -0.443 114.235 114.554 0.206 0.000 2.908 74 T HA 0.821 5.170 4.350 -0.002 0.000 0.290 74 T C -1.481 173.388 174.700 0.282 0.000 1.034 74 T CA -0.852 61.319 62.100 0.118 0.000 1.010 74 T CB 1.740 70.658 68.868 0.084 0.000 1.068 74 T HN 0.781 nan 8.240 nan 0.000 0.481 75 V N 2.177 122.234 119.914 0.238 0.000 2.531 75 V HA 0.544 4.663 4.120 -0.002 0.000 0.301 75 V C 0.227 176.444 176.094 0.205 0.000 1.034 75 V CA -1.077 61.385 62.300 0.271 0.000 0.865 75 V CB 1.644 33.673 31.823 0.343 0.000 0.995 75 V HN 1.002 nan 8.190 nan 0.000 0.424 76 R N 2.738 123.383 120.500 0.243 0.000 2.438 76 R HA 0.186 4.524 4.340 -0.002 0.000 0.287 76 R C 0.004 176.435 176.300 0.218 0.000 1.077 76 R CA -0.477 55.775 56.100 0.253 0.000 1.034 76 R CB 0.612 31.093 30.300 0.301 0.000 0.993 76 R HN 0.816 nan 8.270 nan 0.000 0.459 77 D N 3.161 123.645 120.400 0.140 0.000 2.487 77 D HA -0.081 4.558 4.640 -0.002 0.000 0.243 77 D C 0.506 176.900 176.300 0.158 0.000 1.154 77 D CA 0.006 54.075 54.000 0.115 0.000 0.876 77 D CB 0.792 41.627 40.800 0.058 0.000 1.161 77 D HN 0.542 nan 8.370 nan 0.000 0.478 78 c N 3.319 122.048 118.600 0.216 0.000 2.432 78 c HA -0.075 4.494 4.570 -0.002 0.000 0.282 78 c C 1.919 176.169 174.090 0.266 0.000 1.388 78 c CA 0.357 56.876 56.329 0.316 0.000 1.777 78 c CB -1.306 41.322 42.510 0.197 0.000 1.882 78 c HN 0.687 nan 8.230 nan 0.000 0.520 79 N N 0.704 119.483 118.700 0.131 0.000 2.521 79 N HA -0.065 4.674 4.740 -0.002 0.000 0.188 79 N C 1.330 176.851 175.510 0.020 0.000 1.146 79 N CA 0.718 53.817 53.050 0.081 0.000 0.893 79 N CB 0.010 38.528 38.487 0.052 0.000 0.975 79 N HN 0.600 nan 8.380 nan 0.000 0.451 80 S N -0.250 115.400 115.700 -0.083 0.000 2.597 80 S HA 0.155 4.624 4.470 -0.002 0.000 0.224 80 S C -0.066 174.266 174.600 -0.446 0.000 0.955 80 S CA -0.536 57.514 58.200 -0.250 0.000 0.933 80 S CB -0.361 62.672 63.200 -0.278 0.000 0.788 80 S HN 0.077 nan 8.310 nan 0.000 0.488 81 F N 2.929 122.888 119.950 0.015 0.000 2.293 81 F HA 0.498 5.024 4.527 -0.001 0.000 0.370 81 F C -2.274 173.525 175.800 -0.002 0.000 1.090 81 F CA -2.382 55.616 58.000 -0.003 0.000 1.133 81 F CB 0.363 39.359 39.000 -0.006 0.000 1.360 81 F HN 0.034 nan 8.300 nan 0.000 0.489 82 P HA 0.030 nan 4.420 nan 0.000 0.271 82 P C 1.085 178.425 177.300 0.067 0.000 1.212 82 P CA 1.120 64.253 63.100 0.055 0.000 0.788 82 P CB 0.588 32.307 31.700 0.031 0.000 0.865 83 G N -0.136 108.691 108.800 0.045 0.000 2.382 83 G HA2 -0.189 3.769 3.960 -0.002 0.000 0.259 83 G HA3 -0.189 3.769 3.960 -0.002 0.000 0.259 83 G C 0.780 175.705 174.900 0.042 0.000 1.009 83 G CA 0.865 45.989 45.100 0.038 0.000 0.625 83 G HN 1.072 nan 8.290 nan 0.000 0.541 84 G N -1.274 107.562 108.800 0.061 0.000 3.118 84 G HA2 0.497 4.456 3.960 -0.002 0.000 0.105 84 G HA3 0.497 4.456 3.960 -0.002 0.000 0.105 84 G C 1.005 175.941 174.900 0.059 0.000 1.918 84 G CA 1.875 47.006 45.100 0.051 0.000 1.038 84 G HN 2.231 nan 8.290 nan 0.000 0.293 85 A N -0.138 122.700 122.820 0.031 0.000 2.251 85 A HA 0.099 4.418 4.320 -0.002 0.000 0.283 85 A C 1.744 179.324 177.584 -0.006 0.000 1.415 85 A CA 1.842 53.871 52.037 -0.013 0.000 0.742 85 A CB -1.928 17.052 19.000 -0.033 0.000 1.151 85 A HN 2.279 nan 8.150 nan 0.000 0.354 86 S N -0.166 115.530 115.700 -0.007 0.000 2.474 86 S HA -0.016 4.453 4.470 -0.002 0.000 0.235 86 S C 1.537 176.132 174.600 -0.009 0.000 0.997 86 S CA 1.257 59.457 58.200 0.000 0.000 0.949 86 S CB -0.389 62.812 63.200 0.001 0.000 0.766 86 S HN 2.119 nan 8.310 nan 0.000 0.517 87 S N -0.419 115.262 115.700 -0.031 0.000 2.557 87 S HA 0.256 4.725 4.470 -0.002 0.000 0.223 87 S C 0.605 175.175 174.600 -0.050 0.000 0.969 87 S CA -0.343 57.835 58.200 -0.037 0.000 0.927 87 S CB -1.006 62.165 63.200 -0.048 0.000 0.806 87 S HN 0.585 nan 8.310 nan 0.000 0.489 88 c N 3.174 121.743 118.600 -0.052 0.000 2.644 88 c HA 0.533 5.102 4.570 -0.002 0.000 0.417 88 c C 0.093 174.185 174.090 0.003 0.000 1.304 88 c CA -0.228 56.067 56.329 -0.056 0.000 2.035 88 c CB -0.225 42.260 42.510 -0.042 0.000 2.673 88 c HN 0.429 nan 8.230 nan 0.000 0.602 89 K N 3.598 124.007 120.400 0.014 0.000 2.340 89 K HA 0.361 4.680 4.320 -0.002 0.000 0.244 89 K C -0.048 176.605 176.600 0.089 0.000 0.973 89 K CA -0.410 55.905 56.287 0.047 0.000 0.828 89 K CB 1.571 34.093 32.500 0.037 0.000 1.226 89 K HN 0.714 nan 8.250 nan 0.000 0.437 90 E N 0.552 120.815 120.200 0.105 0.000 2.624 90 E HA 0.066 4.415 4.350 -0.002 0.000 0.210 90 E C -0.309 176.392 176.600 0.169 0.000 0.997 90 E CA -0.083 56.404 56.400 0.146 0.000 0.999 90 E CB 1.009 30.791 29.700 0.136 0.000 1.040 90 E HN 0.656 nan 8.360 nan 0.000 0.469 91 T N -1.528 113.113 114.554 0.144 0.000 2.887 91 T HA 0.691 5.040 4.350 -0.002 0.000 0.292 91 T C -0.514 174.307 174.700 0.203 0.000 1.087 91 T CA -0.965 61.202 62.100 0.113 0.000 1.009 91 T CB 1.414 70.293 68.868 0.019 0.000 1.203 91 T HN 0.108 nan 8.240 nan 0.000 0.518 92 F N -1.003 118.956 119.950 0.014 0.000 2.650 92 F HA 0.791 5.317 4.527 -0.002 0.000 0.320 92 F C -1.099 174.726 175.800 0.042 0.000 1.091 92 F CA -1.323 56.701 58.000 0.040 0.000 0.962 92 F CB 1.283 40.349 39.000 0.109 0.000 1.363 92 F HN 0.440 nan 8.300 nan 0.000 0.482 93 N N 1.515 120.328 118.700 0.188 0.000 2.405 93 N HA 0.505 5.244 4.740 -0.002 0.000 0.299 93 N C -1.783 173.836 175.510 0.181 0.000 1.075 93 N CA -0.487 52.619 53.050 0.092 0.000 0.884 93 N CB 2.377 40.988 38.487 0.206 0.000 1.194 93 N HN 0.740 nan 8.380 nan 0.000 0.491 94 L N 2.628 123.861 121.223 0.016 0.000 2.296 94 L HA 0.510 4.849 4.340 -0.002 0.000 0.286 94 L C -1.487 175.376 176.870 -0.012 0.000 1.023 94 L CA -0.333 54.504 54.840 -0.004 0.000 0.812 94 L CB 0.319 42.349 42.059 -0.048 0.000 1.223 94 L HN 0.405 nan 8.230 nan 0.000 0.421 95 Y N 4.257 124.577 120.300 0.034 0.000 2.633 95 Y HA 0.673 5.222 4.550 -0.002 0.000 0.339 95 Y C -0.770 175.393 175.900 0.439 0.000 1.045 95 Y CA -0.444 57.830 58.100 0.290 0.000 1.098 95 Y CB 1.957 40.702 38.460 0.475 0.000 1.296 95 Y HN 0.616 nan 8.280 nan 0.000 0.494 96 Y N -0.820 119.770 120.300 0.483 0.000 2.638 96 Y HA 0.940 5.488 4.550 -0.002 0.000 0.335 96 Y C -1.827 174.079 175.900 0.010 0.000 1.155 96 Y CA -1.661 56.634 58.100 0.326 0.000 1.046 96 Y CB 1.360 39.891 38.460 0.118 0.000 1.303 96 Y HN 0.721 nan 8.280 nan 0.000 0.460 97 A N 1.941 124.496 122.820 -0.442 0.000 2.459 97 A HA 0.576 4.895 4.320 -0.002 0.000 0.296 97 A C -1.515 176.029 177.584 -0.067 0.000 1.039 97 A CA -0.874 50.743 52.037 -0.700 0.000 0.698 97 A CB 1.537 19.691 19.000 -1.411 0.000 1.261 97 A HN 0.800 nan 8.150 nan 0.000 0.405 98 E N 0.776 120.959 120.200 -0.027 0.000 2.283 98 E HA 0.640 4.989 4.350 -0.002 0.000 0.271 98 E C -0.040 176.665 176.600 0.176 0.000 1.031 98 E CA -0.212 56.294 56.400 0.176 0.000 0.868 98 E CB 1.613 31.399 29.700 0.143 0.000 1.094 98 E HN 0.838 nan 8.360 nan 0.000 0.401 99 S N 0.760 116.610 115.700 0.251 0.000 2.587 99 S HA 0.221 4.690 4.470 -0.002 0.000 0.269 99 S C -0.532 174.184 174.600 0.193 0.000 1.154 99 S CA -0.865 57.432 58.200 0.162 0.000 0.824 99 S CB 1.354 64.605 63.200 0.086 0.000 1.118 99 S HN 0.388 nan 8.310 nan 0.000 0.462 100 D N 0.655 121.097 120.400 0.069 0.000 2.339 100 D HA 0.271 4.910 4.640 -0.002 0.000 0.217 100 D C 0.492 176.833 176.300 0.069 0.000 1.050 100 D CA 0.549 54.618 54.000 0.115 0.000 0.856 100 D CB 0.089 40.916 40.800 0.044 0.000 0.922 100 D HN 0.619 nan 8.370 nan 0.000 0.518 101 L N -2.273 118.807 121.223 -0.238 0.000 2.424 101 L HA 0.568 4.907 4.340 -0.002 0.000 0.258 101 L C -0.740 175.326 176.870 -1.339 0.000 0.995 101 L CA -1.161 53.299 54.840 -0.634 0.000 0.821 101 L CB 2.255 44.038 42.059 -0.460 0.000 1.383 101 L HN -0.432 nan 8.230 nan 0.000 0.410 102 D N 0.592 120.032 120.400 -1.599 0.000 2.371 102 D HA 0.140 4.778 4.640 -0.002 0.000 0.256 102 D C 0.296 176.212 176.300 -0.639 0.000 1.193 102 D CA 0.333 53.518 54.000 -1.357 0.000 0.881 102 D CB 0.714 41.025 40.800 -0.816 0.000 1.143 102 D HN 0.532 nan 8.370 nan 0.000 0.473 103 Y N 2.901 123.017 120.300 -0.308 0.000 2.571 103 Y HA 0.075 4.624 4.550 -0.002 0.000 0.294 103 Y C 2.100 177.918 175.900 -0.137 0.000 1.141 103 Y CA 0.817 58.800 58.100 -0.196 0.000 1.308 103 Y CB -0.215 38.117 38.460 -0.213 0.000 1.002 103 Y HN 0.715 nan 8.280 nan 0.000 0.551 104 G N 0.377 109.196 108.800 0.031 0.000 2.561 104 G HA2 -0.439 3.519 3.960 -0.002 0.000 0.289 104 G HA3 -0.439 3.519 3.960 -0.002 0.000 0.289 104 G C 1.155 176.084 174.900 0.048 0.000 1.169 104 G CA 1.104 46.227 45.100 0.037 0.000 0.980 104 G HN 0.429 nan 8.290 nan 0.000 0.550 105 T N -1.255 113.314 114.554 0.026 0.000 3.107 105 T HA 0.226 4.575 4.350 -0.002 0.000 0.249 105 T C 0.890 175.587 174.700 -0.006 0.000 1.096 105 T CA 1.058 63.166 62.100 0.012 0.000 1.012 105 T CB -0.122 68.750 68.868 0.007 0.000 0.977 105 T HN 0.723 nan 8.240 nan 0.000 0.527 106 N N 1.006 119.700 118.700 -0.009 0.000 2.466 106 N HA 0.165 4.904 4.740 -0.002 0.000 0.263 106 N C -1.163 174.247 175.510 -0.166 0.000 1.178 106 N CA -0.557 52.453 53.050 -0.066 0.000 0.983 106 N CB -0.039 38.431 38.487 -0.029 0.000 1.331 106 N HN 0.320 nan 8.380 nan 0.000 0.500 107 F N 3.160 122.901 119.950 -0.348 0.000 2.408 107 F HA 0.316 4.842 4.527 -0.001 0.000 0.344 107 F C -0.628 174.860 175.800 -0.519 0.000 1.112 107 F CA -0.442 57.281 58.000 -0.461 0.000 1.096 107 F CB 1.053 39.786 39.000 -0.445 0.000 1.129 107 F HN 0.318 nan 8.300 nan 0.000 0.486 108 Q N 6.517 125.556 119.800 -1.268 0.000 2.303 108 Q HA 0.193 4.531 4.340 -0.002 0.000 0.267 108 Q C 0.524 175.684 176.000 -1.400 0.000 1.011 108 Q CA -0.682 54.414 55.803 -1.178 0.000 0.740 108 Q CB 2.060 30.392 28.738 -0.677 0.000 1.250 108 Q HN 0.819 nan 8.270 nan 0.000 0.458 109 K N 1.025 120.446 120.400 -1.631 0.000 2.097 109 K HA -0.225 4.094 4.320 -0.002 0.000 0.214 109 K C 1.610 177.819 176.600 -0.652 0.000 1.052 109 K CA 1.665 57.116 56.287 -1.394 0.000 0.932 109 K CB 0.113 31.996 32.500 -1.029 0.000 0.716 109 K HN 0.366 nan 8.250 nan 0.000 0.455 110 R N 0.571 120.794 120.500 -0.462 0.000 2.235 110 R HA 0.004 4.343 4.340 -0.002 0.000 0.213 110 R C 1.803 178.006 176.300 -0.161 0.000 1.059 110 R CA 0.571 56.530 56.100 -0.236 0.000 0.997 110 R CB -0.013 30.166 30.300 -0.203 0.000 0.884 110 R HN 0.227 nan 8.270 nan 0.000 0.462 111 L N -0.281 120.826 121.223 -0.193 0.000 2.558 111 L HA 0.113 4.452 4.340 -0.002 0.000 0.225 111 L C -0.065 176.682 176.870 -0.204 0.000 1.128 111 L CA 0.040 54.758 54.840 -0.202 0.000 0.868 111 L CB 0.055 41.916 42.059 -0.329 0.000 1.006 111 L HN -0.051 nan 8.230 nan 0.000 0.454 112 F N -0.319 119.498 119.950 -0.222 0.000 2.422 112 F HA 0.314 4.839 4.527 -0.002 0.000 0.333 112 F C 0.720 176.595 175.800 0.124 0.000 1.095 112 F CA -0.513 57.455 58.000 -0.052 0.000 1.038 112 F CB 1.511 40.532 39.000 0.036 0.000 1.156 112 F HN -0.322 nan 8.300 nan 0.000 0.483 113 T N 3.022 117.662 114.554 0.143 0.000 2.824 113 T HA 0.218 4.567 4.350 -0.002 0.000 0.280 113 T C -0.322 174.417 174.700 0.065 0.000 0.995 113 T CA -0.880 61.264 62.100 0.074 0.000 1.009 113 T CB 1.084 69.847 68.868 -0.176 0.000 0.955 113 T HN 0.406 nan 8.240 nan 0.000 0.452 114 K N 3.180 123.433 120.400 -0.245 0.000 2.368 114 K HA 0.269 4.587 4.320 -0.002 0.000 0.282 114 K C 0.552 176.998 176.600 -0.257 0.000 1.035 114 K CA -0.162 55.667 56.287 -0.763 0.000 0.973 114 K CB 0.347 32.428 32.500 -0.698 0.000 0.957 114 K HN 0.538 nan 8.250 nan 0.000 0.474 115 I N 1.645 122.084 120.570 -0.218 0.000 2.512 115 I HA 0.030 4.199 4.170 -0.002 0.000 0.247 115 I C 0.292 176.331 176.117 -0.130 0.000 1.094 115 I CA 0.459 61.698 61.300 -0.101 0.000 1.427 115 I CB 0.237 38.190 38.000 -0.078 0.000 1.149 115 I HN 0.676 nan 8.210 nan 0.000 0.438 116 D N -1.285 119.018 120.400 -0.161 0.000 2.685 116 D HA 0.153 4.792 4.640 -0.002 0.000 0.236 116 D C -1.063 175.146 176.300 -0.152 0.000 1.233 116 D CA -0.342 53.579 54.000 -0.131 0.000 0.760 116 D CB 1.507 42.249 40.800 -0.098 0.000 1.410 116 D HN -0.205 nan 8.370 nan 0.000 0.439 117 T N 2.332 116.811 114.554 -0.125 0.000 2.853 117 T HA 0.302 4.651 4.350 -0.002 0.000 0.298 117 T C 0.335 174.906 174.700 -0.214 0.000 0.978 117 T CA -0.265 61.748 62.100 -0.146 0.000 1.152 117 T CB 0.094 68.912 68.868 -0.084 0.000 0.914 117 T HN 0.158 nan 8.240 nan 0.000 0.539 118 I N 3.100 123.417 120.570 -0.421 0.000 2.315 118 I HA 0.562 4.731 4.170 -0.002 0.000 0.291 118 I C 0.398 176.251 176.117 -0.439 0.000 1.006 118 I CA -0.962 59.993 61.300 -0.575 0.000 1.265 118 I CB 0.363 37.625 38.000 -1.229 0.000 1.387 118 I HN 0.663 nan 8.210 nan 0.000 0.475 119 A N 9.322 132.086 122.820 -0.094 0.000 2.374 119 A HA 0.846 5.165 4.320 -0.002 0.000 0.305 119 A C -2.656 175.101 177.584 0.288 0.000 1.053 119 A CA -1.313 50.776 52.037 0.087 0.000 0.726 119 A CB 1.634 20.664 19.000 0.050 0.000 1.229 119 A HN 0.491 nan 8.150 nan 0.000 0.431 120 P HA 0.202 nan 4.420 nan 0.000 0.281 120 P C -0.436 176.939 177.300 0.124 0.000 1.252 120 P CA -0.003 63.262 63.100 0.276 0.000 0.778 120 P CB 1.202 33.060 31.700 0.263 0.000 0.895 121 D N 1.069 121.506 120.400 0.062 0.000 2.178 121 D HA -0.073 4.566 4.640 -0.002 0.000 0.202 121 D C 0.232 176.544 176.300 0.021 0.000 0.974 121 D CA 1.562 55.584 54.000 0.037 0.000 0.841 121 D CB 0.392 41.202 40.800 0.016 0.000 0.953 121 D HN 0.473 nan 8.370 nan 0.000 0.478 122 E N 0.385 120.585 120.200 -0.000 0.000 2.279 122 E HA 0.261 4.610 4.350 -0.002 0.000 0.252 122 E C -0.484 176.115 176.600 -0.001 0.000 0.894 122 E CA -0.548 55.847 56.400 -0.008 0.000 0.785 122 E CB 2.193 31.872 29.700 -0.034 0.000 1.237 122 E HN 0.032 nan 8.360 nan 0.000 0.418 123 I N 1.405 121.989 120.570 0.024 0.000 2.720 123 I HA 0.025 4.194 4.170 -0.002 0.000 0.287 123 I C 0.493 176.605 176.117 -0.008 0.000 1.090 123 I CA 0.459 61.783 61.300 0.040 0.000 1.384 123 I CB 0.996 39.033 38.000 0.061 0.000 1.420 123 I HN 0.216 nan 8.210 nan 0.000 0.575 124 T N 6.203 120.743 114.554 -0.024 0.000 2.738 124 T HA 0.377 4.726 4.350 -0.002 0.000 0.298 124 T C -0.180 174.455 174.700 -0.107 0.000 0.962 124 T CA -0.557 61.456 62.100 -0.145 0.000 0.972 124 T CB 0.411 69.100 68.868 -0.298 0.000 0.928 124 T HN 0.416 nan 8.240 nan 0.000 0.474 125 V N 2.077 121.930 119.914 -0.102 0.000 3.083 125 V HA 0.411 4.530 4.120 -0.002 0.000 0.306 125 V C 1.766 177.863 176.094 0.005 0.000 1.077 125 V CA -0.356 61.924 62.300 -0.033 0.000 1.073 125 V CB 1.053 32.859 31.823 -0.027 0.000 1.081 125 V HN 0.766 nan 8.190 nan 0.000 0.474 126 S N 1.571 117.313 115.700 0.070 0.000 2.389 126 S HA -0.226 4.243 4.470 -0.002 0.000 0.231 126 S C 1.979 176.667 174.600 0.147 0.000 1.052 126 S CA 2.658 60.940 58.200 0.136 0.000 1.053 126 S CB -0.676 62.544 63.200 0.032 0.000 0.886 126 S HN 1.398 nan 8.310 nan 0.000 0.456 127 S N 0.456 116.181 115.700 0.042 0.000 2.461 127 S HA -0.032 4.436 4.470 -0.002 0.000 0.228 127 S C 1.376 175.969 174.600 -0.012 0.000 1.005 127 S CA 0.887 59.097 58.200 0.017 0.000 0.942 127 S CB -0.480 62.706 63.200 -0.022 0.000 0.776 127 S HN 0.465 nan 8.310 nan 0.000 0.514 128 D N 1.581 121.928 120.400 -0.089 0.000 2.158 128 D HA -0.077 4.562 4.640 -0.002 0.000 0.197 128 D C 1.374 177.571 176.300 -0.173 0.000 0.995 128 D CA 1.071 54.969 54.000 -0.169 0.000 0.846 128 D CB -0.502 40.121 40.800 -0.295 0.000 0.941 128 D HN 0.506 nan 8.370 nan 0.000 0.456 129 F N 1.074 121.023 119.950 -0.002 0.000 2.134 129 F HA -0.081 4.443 4.527 -0.006 0.000 0.299 129 F C 2.502 178.300 175.800 -0.002 0.000 1.097 129 F CA 0.956 58.953 58.000 -0.005 0.000 1.264 129 F CB -0.235 38.749 39.000 -0.026 0.000 1.001 129 F HN -0.080 nan 8.300 nan 0.000 0.479 130 E N -0.148 120.155 120.200 0.173 0.000 2.216 130 E HA -0.043 4.305 4.350 -0.002 0.000 0.192 130 E C 2.097 178.730 176.600 0.054 0.000 0.988 130 E CA 0.673 57.128 56.400 0.091 0.000 0.834 130 E CB -0.162 29.576 29.700 0.062 0.000 0.772 130 E HN 0.322 nan 8.360 nan 0.000 0.479 131 A N 0.707 123.550 122.820 0.038 0.000 2.235 131 A HA -0.011 4.307 4.320 -0.002 0.000 0.208 131 A C 0.415 178.042 177.584 0.072 0.000 1.172 131 A CA 0.074 52.128 52.037 0.029 0.000 0.786 131 A CB -0.006 18.978 19.000 -0.028 0.000 0.804 131 A HN 0.032 nan 8.150 nan 0.000 0.479 132 R N -0.580 119.957 120.500 0.062 0.000 3.422 132 R HA -0.170 4.168 4.340 -0.002 0.000 0.267 132 R C -0.110 176.217 176.300 0.045 0.000 1.074 132 R CA 1.110 57.238 56.100 0.047 0.000 0.718 132 R CB -3.132 27.190 30.300 0.037 0.000 1.157 132 R HN 0.788 nan 8.270 nan 0.000 0.440 133 H N -0.822 118.189 119.070 -0.099 0.000 2.591 133 H HA 0.267 4.820 4.556 -0.004 0.000 0.241 133 H C -0.357 174.869 175.328 -0.170 0.000 1.292 133 H CA -0.325 55.657 56.048 -0.108 0.000 1.022 133 H CB 0.503 30.207 29.762 -0.097 0.000 1.875 133 H HN -0.086 nan 8.280 nan 0.000 0.570 134 V N 2.103 121.931 119.914 -0.144 0.000 2.655 134 V HA -0.021 4.097 4.120 -0.002 0.000 0.300 134 V C 0.380 176.373 176.094 -0.167 0.000 1.044 134 V CA 0.240 62.409 62.300 -0.219 0.000 1.095 134 V CB 0.925 32.650 31.823 -0.163 0.000 0.952 134 V HN 0.387 nan 8.190 nan 0.000 0.485 135 K N 4.383 124.688 120.400 -0.157 0.000 2.264 135 K HA 0.446 4.765 4.320 -0.002 0.000 0.277 135 K C -0.716 175.807 176.600 -0.129 0.000 1.067 135 K CA -0.421 55.790 56.287 -0.127 0.000 0.900 135 K CB 1.119 33.562 32.500 -0.095 0.000 1.124 135 K HN 0.458 nan 8.250 nan 0.000 0.469 136 L N 4.059 125.204 121.223 -0.129 0.000 2.281 136 L HA 0.244 4.582 4.340 -0.002 0.000 0.285 136 L C -0.652 176.098 176.870 -0.201 0.000 1.074 136 L CA 0.088 54.842 54.840 -0.143 0.000 0.817 136 L CB 0.384 42.391 42.059 -0.088 0.000 1.168 136 L HN 0.556 nan 8.230 nan 0.000 0.434 137 N N 3.936 122.406 118.700 -0.382 0.000 2.487 137 N HA 0.463 5.201 4.740 -0.002 0.000 0.292 137 N C -1.251 174.059 175.510 -0.333 0.000 1.108 137 N CA -0.422 52.344 53.050 -0.473 0.000 0.956 137 N CB 2.294 40.212 38.487 -0.948 0.000 1.176 137 N HN 0.329 nan 8.380 nan 0.000 0.484 138 V N 1.718 121.572 119.914 -0.099 0.000 2.487 138 V HA 0.360 4.479 4.120 -0.002 0.000 0.298 138 V C -0.287 175.910 176.094 0.171 0.000 1.028 138 V CA -0.633 61.712 62.300 0.075 0.000 0.860 138 V CB 1.856 33.721 31.823 0.070 0.000 0.991 138 V HN 0.518 nan 8.190 nan 0.000 0.427 139 E N 2.956 123.341 120.200 0.307 0.000 2.256 139 E HA 0.496 4.845 4.350 -0.002 0.000 0.268 139 E C -1.025 175.722 176.600 0.245 0.000 0.877 139 E CA -0.490 56.081 56.400 0.284 0.000 0.757 139 E CB 3.116 33.044 29.700 0.379 0.000 1.183 139 E HN 0.778 nan 8.360 nan 0.000 0.418 140 E N 2.385 122.698 120.200 0.189 0.000 2.199 140 E HA 0.432 4.780 4.350 -0.002 0.000 0.269 140 E C -0.668 176.014 176.600 0.136 0.000 0.899 140 E CA -0.719 55.794 56.400 0.190 0.000 0.772 140 E CB 1.135 30.965 29.700 0.216 0.000 1.155 140 E HN 0.182 nan 8.360 nan 0.000 0.408 141 R N 0.980 121.543 120.500 0.105 0.000 2.912 141 R HA 0.552 4.891 4.340 -0.002 0.000 0.262 141 R C -0.910 175.353 176.300 -0.063 0.000 1.057 141 R CA -0.846 55.265 56.100 0.019 0.000 0.981 141 R CB 1.775 32.061 30.300 -0.023 0.000 1.201 141 R HN 0.693 nan 8.270 nan 0.000 0.484 142 S N -0.928 114.662 115.700 -0.183 0.000 2.569 142 S HA 0.796 5.265 4.470 -0.002 0.000 0.280 142 S C -0.662 173.688 174.600 -0.417 0.000 1.111 142 S CA -0.713 57.233 58.200 -0.424 0.000 0.887 142 S CB 1.978 64.756 63.200 -0.704 0.000 1.095 142 S HN 0.234 nan 8.310 nan 0.000 0.476 143 V N 0.058 119.653 119.914 -0.532 0.000 2.925 143 V HA 1.014 5.133 4.120 -0.002 0.000 0.311 143 V C 0.448 176.235 176.094 -0.512 0.000 1.104 143 V CA 0.094 62.066 62.300 -0.547 0.000 0.954 143 V CB 1.342 32.668 31.823 -0.828 0.000 1.022 143 V HN 1.657 nan 8.190 nan 0.000 0.427 144 G N 2.433 111.001 108.800 -0.387 0.000 2.339 144 G HA2 0.521 4.479 3.960 -0.002 0.000 0.302 144 G HA3 0.521 4.479 3.960 -0.002 0.000 0.302 144 G C -3.441 171.355 174.900 -0.174 0.000 1.425 144 G CA -0.635 44.294 45.100 -0.285 0.000 0.899 144 G HN 0.673 nan 8.290 nan 0.000 0.619 145 P HA 0.538 nan 4.420 nan 0.000 0.280 145 P C -0.081 177.147 177.300 -0.119 0.000 1.244 145 P CA -0.400 62.620 63.100 -0.133 0.000 0.784 145 P CB 1.076 32.722 31.700 -0.089 0.000 0.913 146 L N 2.206 123.333 121.223 -0.160 0.000 2.395 146 L HA 0.303 4.641 4.340 -0.002 0.000 0.269 146 L C 1.525 178.354 176.870 -0.069 0.000 1.133 146 L CA 0.018 54.788 54.840 -0.116 0.000 0.812 146 L CB 0.796 42.734 42.059 -0.201 0.000 1.125 146 L HN 0.589 nan 8.230 nan 0.000 0.452 147 T N -2.899 111.643 114.554 -0.020 0.000 2.993 147 T HA 0.209 4.557 4.350 -0.002 0.000 0.260 147 T C 0.819 175.527 174.700 0.014 0.000 0.939 147 T CA -0.560 61.534 62.100 -0.011 0.000 0.886 147 T CB 0.380 69.243 68.868 -0.007 0.000 1.209 147 T HN 0.328 nan 8.240 nan 0.000 0.518 148 R N 1.413 121.939 120.500 0.044 0.000 2.531 148 R HA 0.489 4.828 4.340 -0.002 0.000 0.260 148 R C 1.284 177.629 176.300 0.075 0.000 1.144 148 R CA -0.590 55.553 56.100 0.071 0.000 1.171 148 R CB 0.667 31.032 30.300 0.108 0.000 1.199 148 R HN 0.130 nan 8.270 nan 0.000 0.594 149 K N -0.232 120.230 120.400 0.104 0.000 2.103 149 K HA -0.023 4.296 4.320 -0.002 0.000 0.204 149 K C 0.745 177.293 176.600 -0.088 0.000 1.052 149 K CA 1.411 57.745 56.287 0.078 0.000 0.945 149 K CB 0.111 32.721 32.500 0.182 0.000 0.722 149 K HN 0.669 nan 8.250 nan 0.000 0.443 150 G N -0.698 108.085 108.800 -0.028 0.000 2.788 150 G HA2 0.530 4.489 3.960 -0.002 0.000 0.293 150 G HA3 0.530 4.489 3.960 -0.002 0.000 0.293 150 G C -1.476 173.470 174.900 0.076 0.000 1.392 150 G CA -0.775 44.072 45.100 -0.421 0.000 0.810 150 G HN 0.215 nan 8.290 nan 0.000 0.508 151 F N -2.294 117.502 119.950 -0.256 0.000 2.713 151 F HA 0.805 5.330 4.527 -0.002 0.000 0.311 151 F C -2.306 173.387 175.800 -0.179 0.000 1.141 151 F CA -1.991 55.980 58.000 -0.048 0.000 0.939 151 F CB 1.210 40.225 39.000 0.024 0.000 1.325 151 F HN 0.507 nan 8.300 nan 0.000 0.453 152 Y N 1.358 121.891 120.300 0.389 0.000 2.499 152 Y HA 0.742 5.291 4.550 -0.002 0.000 0.347 152 Y C -1.133 175.049 175.900 0.471 0.000 0.987 152 Y CA -1.151 57.139 58.100 0.317 0.000 1.044 152 Y CB 2.121 40.808 38.460 0.378 0.000 1.245 152 Y HN 0.609 nan 8.280 nan 0.000 0.461 153 L N 2.103 123.618 121.223 0.487 0.000 2.334 153 L HA 0.897 5.235 4.340 -0.002 0.000 0.273 153 L C -0.526 176.438 176.870 0.158 0.000 1.013 153 L CA -0.625 54.402 54.840 0.312 0.000 0.816 153 L CB 1.781 43.918 42.059 0.131 0.000 1.278 153 L HN 0.778 nan 8.230 nan 0.000 0.431 154 A N 2.353 125.181 122.820 0.014 0.000 2.498 154 A HA 0.870 5.188 4.320 -0.002 0.000 0.298 154 A C -1.729 175.586 177.584 -0.449 0.000 1.075 154 A CA -0.391 51.580 52.037 -0.110 0.000 0.714 154 A CB 1.098 20.118 19.000 0.033 0.000 1.299 154 A HN 0.377 nan 8.150 nan 0.000 0.407 155 F N 0.602 120.518 119.950 -0.056 0.000 2.477 155 F HA 0.518 5.045 4.527 -0.001 0.000 0.335 155 F C 0.321 175.983 175.800 -0.230 0.000 1.130 155 F CA -0.316 57.617 58.000 -0.112 0.000 0.948 155 F CB 2.223 41.011 39.000 -0.353 0.000 1.154 155 F HN 0.644 nan 8.300 nan 0.000 0.439 156 Q N 2.917 122.606 119.800 -0.184 0.000 2.314 156 Q HA 0.237 4.575 4.340 -0.002 0.000 0.259 156 Q C -1.362 174.666 176.000 0.047 0.000 0.951 156 Q CA -0.698 54.758 55.803 -0.579 0.000 0.909 156 Q CB 1.345 29.405 28.738 -1.130 0.000 1.236 156 Q HN 0.723 nan 8.270 nan 0.000 0.444 157 D N 3.865 124.328 120.400 0.105 0.000 2.249 157 D HA 0.147 4.786 4.640 -0.002 0.000 0.246 157 D C 0.631 176.867 176.300 -0.105 0.000 1.114 157 D CA -0.426 53.551 54.000 -0.039 0.000 0.854 157 D CB 0.758 41.261 40.800 -0.494 0.000 1.132 157 D HN 0.665 nan 8.370 nan 0.000 0.461 158 I N 0.738 121.281 120.570 -0.046 0.000 3.956 158 I HA 0.527 4.696 4.170 -0.002 0.000 0.333 158 I C 0.978 177.064 176.117 -0.051 0.000 1.302 158 I CA -0.393 60.886 61.300 -0.035 0.000 1.122 158 I CB 0.286 38.292 38.000 0.009 0.000 1.013 158 I HN 0.532 nan 8.210 nan 0.000 0.405 159 G N 1.359 110.104 108.800 -0.093 0.000 2.165 159 G HA2 0.128 4.086 3.960 -0.002 0.000 0.144 159 G HA3 0.128 4.086 3.960 -0.002 0.000 0.144 159 G C 0.041 174.880 174.900 -0.102 0.000 1.049 159 G CA -0.244 44.789 45.100 -0.112 0.000 0.741 159 G HN 0.703 nan 8.290 nan 0.000 0.493 160 A N -0.888 121.881 122.820 -0.084 0.000 2.248 160 A HA 0.748 5.066 4.320 -0.002 0.000 0.316 160 A C 0.614 178.157 177.584 -0.070 0.000 1.101 160 A CA 0.024 52.047 52.037 -0.023 0.000 0.875 160 A CB 1.299 20.341 19.000 0.070 0.000 1.207 160 A HN 1.360 nan 8.150 nan 0.000 0.504 161 c N 1.915 120.540 118.600 0.042 0.000 2.184 161 c HA 0.615 5.184 4.570 -0.002 0.000 0.328 161 c C -0.505 173.643 174.090 0.095 0.000 1.081 161 c CA -0.286 56.085 56.329 0.070 0.000 1.533 161 c CB -2.042 40.632 42.510 0.274 0.000 1.905 161 c HN 0.516 nan 8.230 nan 0.000 0.439 162 V N 4.964 124.872 119.914 -0.010 0.000 2.555 162 V HA 0.786 4.905 4.120 -0.002 0.000 0.302 162 V C 0.298 176.425 176.094 0.054 0.000 1.038 162 V CA -0.472 61.851 62.300 0.039 0.000 0.887 162 V CB 1.643 33.403 31.823 -0.105 0.000 0.991 162 V HN 0.879 nan 8.190 nan 0.000 0.434 163 A N 4.605 127.507 122.820 0.137 0.000 2.267 163 A HA 0.772 5.091 4.320 -0.002 0.000 0.315 163 A C -0.970 176.701 177.584 0.145 0.000 1.297 163 A CA -0.455 51.663 52.037 0.135 0.000 0.865 163 A CB 0.815 19.891 19.000 0.127 0.000 1.165 163 A HN 0.818 nan 8.150 nan 0.000 0.513 164 L N 4.074 125.340 121.223 0.072 0.000 2.261 164 L HA 0.342 4.681 4.340 -0.002 0.000 0.289 164 L C 0.095 176.929 176.870 -0.059 0.000 1.059 164 L CA -0.162 54.646 54.840 -0.053 0.000 0.816 164 L CB 0.639 42.466 42.059 -0.386 0.000 1.191 164 L HN 0.639 nan 8.230 nan 0.000 0.431 165 L N 2.552 123.824 121.223 0.083 0.000 2.556 165 L HA 0.354 4.693 4.340 -0.002 0.000 0.226 165 L C 0.514 177.552 176.870 0.280 0.000 1.089 165 L CA 0.565 55.511 54.840 0.177 0.000 0.864 165 L CB -0.370 41.781 42.059 0.153 0.000 1.067 165 L HN 0.713 nan 8.230 nan 0.000 0.477 166 S N -0.738 115.085 115.700 0.205 0.000 2.543 166 S HA 0.619 5.088 4.470 -0.002 0.000 0.273 166 S C -1.382 173.363 174.600 0.242 0.000 1.152 166 S CA -0.375 58.009 58.200 0.306 0.000 0.910 166 S CB 1.793 65.144 63.200 0.253 0.000 1.105 166 S HN -0.218 nan 8.310 nan 0.000 0.465 167 V N 5.029 125.143 119.914 0.333 0.000 2.488 167 V HA 0.600 4.718 4.120 -0.002 0.000 0.293 167 V C -0.281 176.069 176.094 0.426 0.000 1.027 167 V CA -0.635 61.891 62.300 0.375 0.000 0.862 167 V CB 1.546 33.630 31.823 0.435 0.000 1.008 167 V HN 0.823 nan 8.190 nan 0.000 0.428 168 R N 3.562 124.292 120.500 0.384 0.000 2.476 168 R HA 0.817 5.155 4.340 -0.002 0.000 0.305 168 R C -1.868 174.689 176.300 0.429 0.000 0.965 168 R CA -0.393 55.931 56.100 0.374 0.000 0.867 168 R CB 2.116 32.603 30.300 0.311 0.000 1.176 168 R HN 0.509 nan 8.270 nan 0.000 0.447 169 V N 6.239 126.403 119.914 0.416 0.000 2.444 169 V HA 0.484 4.603 4.120 -0.002 0.000 0.294 169 V C -1.067 175.285 176.094 0.431 0.000 1.022 169 V CA -0.664 61.860 62.300 0.374 0.000 0.850 169 V CB 1.012 33.049 31.823 0.356 0.000 0.992 169 V HN 0.782 nan 8.190 nan 0.000 0.426 170 Y N 4.097 124.553 120.300 0.260 0.000 2.644 170 Y HA 0.897 5.446 4.550 -0.002 0.000 0.338 170 Y C -1.011 175.099 175.900 0.351 0.000 1.119 170 Y CA -1.700 56.536 58.100 0.227 0.000 1.060 170 Y CB 1.651 40.179 38.460 0.113 0.000 1.294 170 Y HN 0.642 nan 8.280 nan 0.000 0.472 171 Y N -1.120 119.356 120.300 0.292 0.000 2.634 171 Y HA 0.725 5.273 4.550 -0.002 0.000 0.340 171 Y C -1.508 174.570 175.900 0.296 0.000 1.058 171 Y CA -2.026 56.225 58.100 0.251 0.000 1.081 171 Y CB 1.755 40.288 38.460 0.122 0.000 1.295 171 Y HN 0.532 nan 8.280 nan 0.000 0.487 172 K N 2.476 123.099 120.400 0.371 0.000 2.240 172 K HA 0.327 4.646 4.320 -0.002 0.000 0.271 172 K C -1.157 175.553 176.600 0.182 0.000 1.018 172 K CA -0.825 55.571 56.287 0.181 0.000 0.874 172 K CB 1.630 34.233 32.500 0.171 0.000 1.098 172 K HN 0.618 nan 8.250 nan 0.000 0.458 173 K N 3.313 123.735 120.400 0.036 0.000 2.426 173 K HA 0.272 4.591 4.320 -0.002 0.000 0.254 173 K C -0.703 175.923 176.600 0.044 0.000 0.936 173 K CA -0.389 55.951 56.287 0.087 0.000 0.801 173 K CB 0.968 33.498 32.500 0.049 0.000 1.139 173 K HN 0.851 nan 8.250 nan 0.000 0.424 174 C N 0.000 119.336 119.300 0.060 0.000 2.653 174 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 174 C CA 0.000 59.039 59.018 0.035 0.000 1.963 174 C CB 0.000 27.754 27.740 0.024 0.000 2.134 174 C HN 0.000 nan 8.230 nan 0.000 0.568