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 262l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSIN AAKSELDKAI DATA SEQUENCE NAAKSELDKA IGRNTNGVIT KDEAEKLFNQ DVDAAVRGIL RNAKLKPVYD DATA SEQUENCE SLDAVRRAAL INMVFQMGET GVAGFTNSLR MLQQKRWDEA AVNLAKSRWY DATA SEQUENCE NQTPNRAKRV ITTFRTGTWD AYK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.788 176.300 -0.853 0.000 1.140 1 M CA 0.000 54.778 55.300 -0.870 0.000 0.988 1 M CB 0.000 31.640 32.600 -1.600 0.000 1.302 2 N N 1.479 119.775 118.700 -0.674 0.000 3.243 2 N HA 0.567 5.338 4.740 0.053 0.000 0.280 2 N C 0.157 175.556 175.510 -0.185 0.000 1.545 2 N CA -0.869 52.025 53.050 -0.260 0.000 0.854 2 N CB 0.654 39.129 38.487 -0.021 0.000 1.612 2 N HN 0.388 nan 8.380 nan 0.000 0.577 3 I N -0.490 120.081 120.570 0.001 0.000 2.315 3 I HA 0.080 4.281 4.170 0.053 0.000 0.248 3 I C 1.098 177.085 176.117 -0.215 0.000 1.117 3 I CA 1.242 62.471 61.300 -0.118 0.000 1.404 3 I CB -0.393 37.484 38.000 -0.205 0.000 1.071 3 I HN 0.573 nan 8.210 nan 0.000 0.419 4 F N 1.168 121.068 119.950 -0.083 0.000 2.069 4 F HA -0.219 4.339 4.527 0.052 0.000 0.298 4 F C 2.560 178.426 175.800 0.110 0.000 1.113 4 F CA 2.098 60.105 58.000 0.012 0.000 1.214 4 F CB -0.872 38.122 39.000 -0.009 0.000 0.978 4 F HN 0.095 nan 8.300 nan 0.000 0.474 5 E N -0.076 120.196 120.200 0.120 0.000 2.051 5 E HA -0.282 4.100 4.350 0.053 0.000 0.192 5 E C 2.239 178.790 176.600 -0.082 0.000 0.991 5 E CA 1.441 57.833 56.400 -0.012 0.000 0.799 5 E CB -0.346 29.271 29.700 -0.137 0.000 0.748 5 E HN 0.427 nan 8.360 nan 0.000 0.449 6 M N 0.628 120.098 119.600 -0.216 0.000 2.073 6 M HA -0.235 4.277 4.480 0.053 0.000 0.258 6 M C 2.011 178.229 176.300 -0.136 0.000 1.070 6 M CA 1.696 56.789 55.300 -0.345 0.000 1.103 6 M CB -0.047 32.293 32.600 -0.434 0.000 1.321 6 M HN 0.094 nan 8.290 nan 0.000 0.405 7 L N -0.436 120.744 121.223 -0.073 0.000 2.341 7 L HA -0.084 4.288 4.340 0.053 0.000 0.214 7 L C 2.523 179.303 176.870 -0.151 0.000 1.115 7 L CA 0.370 55.151 54.840 -0.100 0.000 0.820 7 L CB -0.519 41.389 42.059 -0.252 0.000 0.944 7 L HN 0.291 nan 8.230 nan 0.000 0.452 8 R N 1.079 121.523 120.500 -0.093 0.000 2.075 8 R HA -0.098 4.274 4.340 0.053 0.000 0.232 8 R C 1.959 178.188 176.300 -0.118 0.000 1.126 8 R CA 1.691 57.655 56.100 -0.226 0.000 0.963 8 R CB -0.659 29.590 30.300 -0.085 0.000 0.858 8 R HN 0.245 nan 8.270 nan 0.000 0.435 9 I N 0.819 121.375 120.570 -0.022 0.000 2.076 9 I HA -0.304 3.898 4.170 0.053 0.000 0.237 9 I C 1.702 177.844 176.117 0.043 0.000 1.059 9 I CA 1.907 63.233 61.300 0.043 0.000 1.317 9 I CB -0.501 37.600 38.000 0.168 0.000 1.037 9 I HN 0.186 nan 8.210 nan 0.000 0.398 10 D N 0.576 121.034 120.400 0.097 0.000 2.158 10 D HA -0.181 4.491 4.640 0.053 0.000 0.197 10 D C 2.059 178.373 176.300 0.024 0.000 0.995 10 D CA 1.278 55.330 54.000 0.086 0.000 0.846 10 D CB -0.236 40.648 40.800 0.140 0.000 0.941 10 D HN 0.428 nan 8.370 nan 0.000 0.456 11 E N 0.005 120.176 120.200 -0.047 0.000 2.340 11 E HA 0.218 4.599 4.350 0.053 0.000 0.194 11 E C 1.350 177.935 176.600 -0.024 0.000 0.996 11 E CA 0.485 56.867 56.400 -0.029 0.000 0.869 11 E CB 0.700 30.347 29.700 -0.089 0.000 0.835 11 E HN 0.225 nan 8.360 nan 0.000 0.493 12 G N 1.682 110.437 108.800 -0.076 0.000 2.782 12 G HA2 -0.187 3.805 3.960 0.053 0.000 0.228 12 G HA3 -0.187 3.805 3.960 0.053 0.000 0.228 12 G C -0.916 173.926 174.900 -0.097 0.000 1.372 12 G CA -0.152 44.901 45.100 -0.079 0.000 0.862 12 G HN 0.213 nan 8.290 nan 0.000 0.547 13 L N -0.733 120.432 121.223 -0.096 0.000 2.562 13 L HA 0.896 5.267 4.340 0.053 0.000 0.266 13 L C -0.446 176.377 176.870 -0.077 0.000 0.949 13 L CA -0.673 54.126 54.840 -0.070 0.000 0.879 13 L CB 1.849 43.861 42.059 -0.078 0.000 1.278 13 L HN 0.924 nan 8.230 nan 0.000 0.404 14 R N 4.782 125.269 120.500 -0.022 0.000 2.621 14 R HA 0.599 4.970 4.340 0.053 0.000 0.284 14 R C -0.341 176.005 176.300 0.077 0.000 0.998 14 R CA -0.741 55.338 56.100 -0.036 0.000 0.895 14 R CB 1.866 32.018 30.300 -0.246 0.000 1.195 14 R HN 0.757 nan 8.270 nan 0.000 0.450 15 L N 1.207 122.461 121.223 0.051 0.000 2.741 15 L HA 0.339 4.711 4.340 0.053 0.000 0.237 15 L C 0.103 177.019 176.870 0.078 0.000 1.178 15 L CA -0.184 54.695 54.840 0.065 0.000 0.973 15 L CB -0.352 41.728 42.059 0.036 0.000 1.255 15 L HN 0.392 nan 8.230 nan 0.000 0.498 16 K N 0.613 121.081 120.400 0.113 0.000 2.535 16 K HA 0.476 4.828 4.320 0.053 0.000 0.250 16 K C -0.588 176.141 176.600 0.214 0.000 0.948 16 K CA -0.540 55.818 56.287 0.119 0.000 0.796 16 K CB 1.536 34.083 32.500 0.079 0.000 1.216 16 K HN -0.034 nan 8.250 nan 0.000 0.432 17 I N 4.892 125.564 120.570 0.169 0.000 2.989 17 I HA -0.082 4.119 4.170 0.053 0.000 0.311 17 I C -0.389 175.895 176.117 0.279 0.000 1.221 17 I CA 0.759 62.167 61.300 0.179 0.000 1.449 17 I CB -0.266 37.773 38.000 0.066 0.000 1.325 17 I HN 0.667 nan 8.210 nan 0.000 0.557 18 Y N 4.113 124.502 120.300 0.149 0.000 2.553 18 Y HA 0.532 5.112 4.550 0.051 0.000 0.347 18 Y C -0.631 175.385 175.900 0.194 0.000 1.019 18 Y CA -1.729 56.461 58.100 0.150 0.000 1.032 18 Y CB 0.776 39.294 38.460 0.097 0.000 1.284 18 Y HN 0.267 nan 8.280 nan 0.000 0.466 19 K N 3.531 124.087 120.400 0.260 0.000 2.310 19 K HA 0.082 4.434 4.320 0.053 0.000 0.290 19 K C -0.663 176.024 176.600 0.145 0.000 1.077 19 K CA -0.279 56.067 56.287 0.097 0.000 0.922 19 K CB 0.166 32.713 32.500 0.078 0.000 1.057 19 K HN 0.931 nan 8.250 nan 0.000 0.479 20 D N 2.181 122.599 120.400 0.030 0.000 2.414 20 D HA -0.093 4.579 4.640 0.053 0.000 0.251 20 D C 1.299 177.668 176.300 0.115 0.000 1.252 20 D CA -0.138 53.945 54.000 0.139 0.000 0.999 20 D CB 0.301 41.136 40.800 0.059 0.000 1.093 20 D HN 0.530 nan 8.370 nan 0.000 0.515 21 T N -2.353 112.272 114.554 0.119 0.000 2.737 21 T HA -0.240 4.141 4.350 0.053 0.000 0.269 21 T C 1.203 175.947 174.700 0.075 0.000 1.040 21 T CA 1.346 63.495 62.100 0.083 0.000 1.142 21 T CB -0.276 68.634 68.868 0.071 0.000 0.861 21 T HN 0.370 nan 8.240 nan 0.000 0.456 22 E N 0.794 121.045 120.200 0.084 0.000 2.479 22 E HA 0.256 4.638 4.350 0.053 0.000 0.193 22 E C 1.464 178.227 176.600 0.273 0.000 1.049 22 E CA 0.538 57.020 56.400 0.136 0.000 0.870 22 E CB -0.029 29.692 29.700 0.035 0.000 0.944 22 E HN 0.803 nan 8.360 nan 0.000 0.492 23 G N 0.870 109.763 108.800 0.154 0.000 2.136 23 G HA2 -0.282 3.710 3.960 0.053 0.000 0.242 23 G HA3 -0.282 3.710 3.960 0.053 0.000 0.242 23 G C -0.246 174.580 174.900 -0.124 0.000 0.989 23 G CA 0.176 45.278 45.100 0.003 0.000 0.682 23 G HN 0.151 nan 8.290 nan 0.000 0.522 24 Y N -0.652 119.509 120.300 -0.231 0.000 2.387 24 Y HA 0.639 5.224 4.550 0.059 0.000 0.330 24 Y C 0.543 176.240 175.900 -0.339 0.000 1.133 24 Y CA -1.833 56.104 58.100 -0.272 0.000 1.152 24 Y CB 0.702 39.072 38.460 -0.150 0.000 1.215 24 Y HN 0.146 nan 8.280 nan 0.000 0.466 25 Y N 1.382 121.693 120.300 0.019 0.000 2.436 25 Y HA 0.299 4.851 4.550 0.003 0.000 0.336 25 Y C 0.548 176.397 175.900 -0.086 0.000 1.049 25 Y CA -0.166 57.904 58.100 -0.051 0.000 1.294 25 Y CB 0.241 38.684 38.460 -0.029 0.000 1.179 25 Y HN 0.472 nan 8.280 nan 0.000 0.520 26 T N 4.853 119.322 114.554 -0.141 0.000 2.901 26 T HA 0.746 5.127 4.350 0.053 0.000 0.293 26 T C -1.083 173.421 174.700 -0.327 0.000 1.084 26 T CA -0.714 61.194 62.100 -0.320 0.000 1.008 26 T CB 1.901 70.405 68.868 -0.606 0.000 1.170 26 T HN 0.519 nan 8.240 nan 0.000 0.509 27 I N -0.253 120.314 120.570 -0.005 0.000 2.947 27 I HA 0.513 4.714 4.170 0.053 0.000 0.301 27 I C 0.462 176.749 176.117 0.283 0.000 1.453 27 I CA 0.124 61.559 61.300 0.225 0.000 0.984 27 I CB 1.670 39.768 38.000 0.163 0.000 1.333 27 I HN 0.905 nan 8.210 nan 0.000 0.475 28 G N 4.797 113.754 108.800 0.261 0.000 2.550 28 G HA2 -0.283 3.709 3.960 0.053 0.000 0.277 28 G HA3 -0.283 3.709 3.960 0.053 0.000 0.277 28 G C -0.023 174.971 174.900 0.156 0.000 1.190 28 G CA 0.283 45.488 45.100 0.175 0.000 0.971 28 G HN 0.709 nan 8.290 nan 0.000 0.559 29 I N 2.862 123.476 120.570 0.074 0.000 2.320 29 I HA 0.429 4.631 4.170 0.053 0.000 0.283 29 I C 1.521 177.716 176.117 0.130 0.000 1.086 29 I CA 0.863 62.108 61.300 -0.092 0.000 1.539 29 I CB -0.397 37.247 38.000 -0.593 0.000 1.504 29 I HN 1.739 nan 8.210 nan 0.000 0.661 30 G N 2.230 111.174 108.800 0.239 0.000 2.298 30 G HA2 -0.335 3.656 3.960 0.053 0.000 0.287 30 G HA3 -0.335 3.656 3.960 0.053 0.000 0.287 30 G C 0.009 175.072 174.900 0.272 0.000 1.075 30 G CA -0.113 45.158 45.100 0.286 0.000 0.960 30 G HN 0.755 nan 8.290 nan 0.000 0.502 31 H N 0.286 119.456 119.070 0.167 0.000 2.741 31 H HA 0.557 5.143 4.556 0.051 0.000 0.282 31 H C 1.308 176.663 175.328 0.045 0.000 1.122 31 H CA -0.967 55.146 56.048 0.108 0.000 1.293 31 H CB 0.045 29.882 29.762 0.126 0.000 1.415 31 H HN 0.442 nan 8.280 nan 0.000 0.472 32 L N 4.345 125.437 121.223 -0.217 0.000 2.467 32 L HA 0.112 4.484 4.340 0.053 0.000 0.270 32 L C 0.367 177.251 176.870 0.023 0.000 1.205 32 L CA -0.250 54.548 54.840 -0.070 0.000 0.828 32 L CB 0.545 42.582 42.059 -0.036 0.000 1.101 32 L HN 0.617 nan 8.230 nan 0.000 0.479 33 L N -0.096 121.204 121.223 0.129 0.000 3.087 33 L HA 0.329 4.701 4.340 0.053 0.000 0.169 33 L C 0.684 177.643 176.870 0.148 0.000 1.276 33 L CA 0.232 55.168 54.840 0.160 0.000 0.865 33 L CB 0.225 42.385 42.059 0.168 0.000 1.368 33 L HN 0.638 nan 8.230 nan 0.000 0.548 34 T N -0.198 114.474 114.554 0.196 0.000 2.950 34 T HA 0.351 4.733 4.350 0.053 0.000 0.288 34 T C -0.808 173.881 174.700 -0.018 0.000 1.035 34 T CA -0.437 61.761 62.100 0.164 0.000 1.028 34 T CB 2.287 71.368 68.868 0.355 0.000 1.109 34 T HN -0.181 nan 8.240 nan 0.000 0.514 35 K N 2.231 122.502 120.400 -0.216 0.000 2.253 35 K HA 0.398 4.750 4.320 0.053 0.000 0.277 35 K C 0.161 176.485 176.600 -0.460 0.000 1.053 35 K CA -0.558 55.370 56.287 -0.598 0.000 0.892 35 K CB 0.173 32.289 32.500 -0.640 0.000 1.102 35 K HN 0.674 nan 8.250 nan 0.000 0.469 36 S N 4.895 120.167 115.700 -0.713 0.000 2.579 36 S HA 0.432 4.934 4.470 0.053 0.000 0.275 36 S C -2.018 172.401 174.600 -0.301 0.000 1.345 36 S CA -0.764 57.017 58.200 -0.699 0.000 1.031 36 S CB 0.456 63.144 63.200 -0.852 0.000 0.892 36 S HN 0.493 nan 8.310 nan 0.000 0.529 37 P HA 0.339 nan 4.420 nan 0.000 0.328 37 P C 0.281 177.548 177.300 -0.055 0.000 1.305 37 P CA -0.688 62.368 63.100 -0.072 0.000 0.745 37 P CB 0.257 31.950 31.700 -0.013 0.000 1.462 38 S N -0.764 114.917 115.700 -0.031 0.000 2.625 38 S HA 0.225 4.727 4.470 0.053 0.000 0.262 38 S C 0.505 175.101 174.600 -0.007 0.000 1.223 38 S CA -0.545 57.643 58.200 -0.020 0.000 0.993 38 S CB -0.806 62.385 63.200 -0.014 0.000 1.051 38 S HN 0.269 nan 8.310 nan 0.000 0.562 39 I N 0.975 121.543 120.570 -0.003 0.000 2.389 39 I HA 0.261 4.463 4.170 0.053 0.000 0.295 39 I C -0.281 175.840 176.117 0.006 0.000 1.117 39 I CA -0.351 60.951 61.300 0.003 0.000 1.317 39 I CB -1.309 36.692 38.000 0.003 0.000 1.431 39 I HN 0.518 nan 8.210 nan 0.000 0.521 40 N N 5.106 123.813 118.700 0.010 0.000 2.584 40 N HA -0.202 4.569 4.740 0.053 0.000 0.291 40 N C 0.260 175.776 175.510 0.010 0.000 1.203 40 N CA 1.028 54.085 53.050 0.012 0.000 0.735 40 N CB -0.061 38.433 38.487 0.011 0.000 0.936 40 N HN 0.935 nan 8.380 nan 0.000 0.549 41 A N -0.777 122.049 122.820 0.011 0.000 2.635 41 A HA 0.698 5.049 4.320 0.053 0.000 0.279 41 A C 0.508 178.098 177.584 0.011 0.000 1.122 41 A CA 0.857 52.899 52.037 0.009 0.000 0.965 41 A CB 0.562 19.565 19.000 0.006 0.000 1.221 41 A HN 0.839 nan 8.150 nan 0.000 0.566 42 A N -0.087 122.742 122.820 0.014 0.000 2.583 42 A HA 0.691 5.043 4.320 0.053 0.000 0.289 42 A C -0.603 176.990 177.584 0.015 0.000 1.151 42 A CA -0.798 51.249 52.037 0.015 0.000 0.695 42 A CB 0.598 19.610 19.000 0.021 0.000 1.290 42 A HN 0.212 nan 8.150 nan 0.000 0.419 43 K N 0.207 120.614 120.400 0.012 0.000 2.234 43 K HA 0.231 4.582 4.320 0.053 0.000 0.251 43 K C 1.047 177.651 176.600 0.008 0.000 1.011 43 K CA 0.542 56.834 56.287 0.010 0.000 0.889 43 K CB 0.237 32.741 32.500 0.006 0.000 1.011 43 K HN 0.674 nan 8.250 nan 0.000 0.505 44 S N -0.122 115.581 115.700 0.006 0.000 2.501 44 S HA -0.048 4.454 4.470 0.053 0.000 0.220 44 S C 1.440 176.045 174.600 0.008 0.000 0.997 44 S CA 0.136 58.339 58.200 0.005 0.000 0.919 44 S CB -0.079 63.123 63.200 0.003 0.000 0.778 44 S HN 0.553 nan 8.310 nan 0.000 0.523 45 E N 0.838 121.045 120.200 0.012 0.000 2.130 45 E HA -0.140 4.242 4.350 0.053 0.000 0.196 45 E C 1.633 178.250 176.600 0.029 0.000 0.998 45 E CA 1.031 57.441 56.400 0.017 0.000 0.806 45 E CB -0.242 29.468 29.700 0.017 0.000 0.738 45 E HN 0.309 nan 8.360 nan 0.000 0.459 46 L N 1.575 122.816 121.223 0.031 0.000 1.943 46 L HA -0.229 4.143 4.340 0.053 0.000 0.215 46 L C 1.743 178.619 176.870 0.011 0.000 1.074 46 L CA 1.943 56.809 54.840 0.043 0.000 0.759 46 L CB -0.825 41.259 42.059 0.042 0.000 0.888 46 L HN 0.079 nan 8.230 nan 0.000 0.433 47 D N -0.202 120.196 120.400 -0.003 0.000 2.160 47 D HA -0.264 4.408 4.640 0.053 0.000 0.189 47 D C 2.091 178.374 176.300 -0.028 0.000 1.003 47 D CA 1.624 55.611 54.000 -0.023 0.000 0.846 47 D CB -0.289 40.502 40.800 -0.015 0.000 0.949 47 D HN 0.334 nan 8.370 nan 0.000 0.446 48 K N 0.578 120.972 120.400 -0.011 0.000 2.127 48 K HA -0.147 4.205 4.320 0.053 0.000 0.208 48 K C 2.183 178.778 176.600 -0.009 0.000 1.047 48 K CA 1.371 57.653 56.287 -0.008 0.000 0.927 48 K CB -0.200 32.302 32.500 0.003 0.000 0.716 48 K HN 0.127 nan 8.250 nan 0.000 0.450 49 A N 1.366 124.191 122.820 0.008 0.000 1.858 49 A HA -0.173 4.179 4.320 0.053 0.000 0.216 49 A C 2.169 179.702 177.584 -0.085 0.000 1.190 49 A CA 1.548 53.615 52.037 0.050 0.000 0.617 49 A CB -0.572 18.550 19.000 0.203 0.000 0.827 49 A HN 0.160 nan 8.150 nan 0.000 0.443 50 I N 0.397 120.817 120.570 -0.250 0.000 2.202 50 I HA -0.243 3.959 4.170 0.053 0.000 0.242 50 I C 2.131 178.123 176.117 -0.208 0.000 1.091 50 I CA 1.345 62.395 61.300 -0.417 0.000 1.368 50 I CB -0.570 37.217 38.000 -0.356 0.000 1.058 50 I HN 0.239 nan 8.210 nan 0.000 0.410 51 N N 1.184 119.813 118.700 -0.118 0.000 2.061 51 N HA -0.202 4.570 4.740 0.053 0.000 0.193 51 N C 1.941 177.422 175.510 -0.049 0.000 1.030 51 N CA 1.833 54.842 53.050 -0.068 0.000 0.856 51 N CB -0.664 37.798 38.487 -0.042 0.000 1.023 51 N HN 0.426 nan 8.380 nan 0.000 0.424 52 A N 0.777 123.576 122.820 -0.036 0.000 1.940 52 A HA -0.025 4.327 4.320 0.053 0.000 0.219 52 A C 2.351 179.934 177.584 -0.002 0.000 1.176 52 A CA 2.043 54.076 52.037 -0.007 0.000 0.631 52 A CB -0.916 18.091 19.000 0.013 0.000 0.814 52 A HN 0.348 nan 8.150 nan 0.000 0.446 53 A N -0.026 122.775 122.820 -0.031 0.000 1.841 53 A HA -0.207 4.145 4.320 0.053 0.000 0.216 53 A C 2.085 179.661 177.584 -0.014 0.000 1.199 53 A CA 2.038 54.064 52.037 -0.018 0.000 0.621 53 A CB -0.631 18.288 19.000 -0.136 0.000 0.835 53 A HN 0.514 nan 8.150 nan 0.000 0.445 54 K N 0.099 120.470 120.400 -0.048 0.000 2.059 54 K HA -0.167 4.185 4.320 0.053 0.000 0.212 54 K C 2.383 178.978 176.600 -0.008 0.000 1.050 54 K CA 1.913 58.183 56.287 -0.028 0.000 0.927 54 K CB -0.299 32.177 32.500 -0.040 0.000 0.714 54 K HN 0.492 nan 8.250 nan 0.000 0.447 55 S N 0.989 116.685 115.700 -0.007 0.000 2.359 55 S HA -0.158 4.344 4.470 0.053 0.000 0.224 55 S C 1.757 176.366 174.600 0.015 0.000 1.035 55 S CA 1.156 59.357 58.200 0.002 0.000 1.018 55 S CB -0.248 62.953 63.200 0.002 0.000 0.876 55 S HN 0.251 nan 8.310 nan 0.000 0.448 56 E N 0.958 121.174 120.200 0.027 0.000 2.085 56 E HA -0.114 4.267 4.350 0.053 0.000 0.194 56 E C 2.032 178.660 176.600 0.046 0.000 0.994 56 E CA 0.620 57.049 56.400 0.048 0.000 0.801 56 E CB -0.559 29.186 29.700 0.075 0.000 0.743 56 E HN 0.317 nan 8.360 nan 0.000 0.453 57 L N 2.025 123.270 121.223 0.036 0.000 1.932 57 L HA -0.203 4.169 4.340 0.053 0.000 0.217 57 L C 1.556 178.427 176.870 0.003 0.000 1.077 57 L CA 2.157 57.008 54.840 0.019 0.000 0.765 57 L CB -1.006 41.064 42.059 0.019 0.000 0.888 57 L HN -0.031 nan 8.230 nan 0.000 0.433 58 D N -0.093 120.309 120.400 0.003 0.000 2.191 58 D HA -0.276 4.395 4.640 0.053 0.000 0.195 58 D C 2.088 178.388 176.300 0.001 0.000 1.003 58 D CA 1.602 55.602 54.000 -0.000 0.000 0.867 58 D CB -0.406 40.394 40.800 -0.000 0.000 0.926 58 D HN 0.447 nan 8.370 nan 0.000 0.450 59 K N 1.244 121.648 120.400 0.007 0.000 1.991 59 K HA -0.138 4.214 4.320 0.053 0.000 0.212 59 K C 2.004 178.606 176.600 0.004 0.000 1.049 59 K CA 1.717 58.010 56.287 0.010 0.000 0.932 59 K CB -0.359 32.153 32.500 0.019 0.000 0.717 59 K HN 0.091 nan 8.250 nan 0.000 0.441 60 A N 0.817 123.635 122.820 -0.003 0.000 2.019 60 A HA -0.086 4.266 4.320 0.053 0.000 0.219 60 A C 2.029 179.591 177.584 -0.037 0.000 1.164 60 A CA 1.122 53.142 52.037 -0.029 0.000 0.644 60 A CB -0.240 18.706 19.000 -0.090 0.000 0.805 60 A HN 0.356 nan 8.150 nan 0.000 0.449 61 I N -1.713 118.841 120.570 -0.028 0.000 2.585 61 I HA 0.161 4.362 4.170 0.053 0.000 0.254 61 I C 1.901 178.013 176.117 -0.008 0.000 1.129 61 I CA 0.914 62.202 61.300 -0.020 0.000 1.455 61 I CB -0.916 37.075 38.000 -0.015 0.000 1.111 61 I HN 0.523 nan 8.210 nan 0.000 0.433 62 G N 1.856 110.653 108.800 -0.005 0.000 2.132 62 G HA2 -0.236 3.755 3.960 0.053 0.000 0.234 62 G HA3 -0.236 3.755 3.960 0.053 0.000 0.234 62 G C 0.486 175.386 174.900 -0.001 0.000 0.989 62 G CA 0.401 45.500 45.100 -0.001 0.000 0.676 62 G HN 0.583 nan 8.290 nan 0.000 0.522 63 R N -1.515 118.984 120.500 -0.001 0.000 2.733 63 R HA 0.450 4.822 4.340 0.053 0.000 0.272 63 R C -0.955 175.345 176.300 -0.001 0.000 1.029 63 R CA -0.591 55.509 56.100 -0.001 0.000 0.888 63 R CB 0.162 30.462 30.300 -0.000 0.000 1.251 63 R HN 0.117 nan 8.270 nan 0.000 0.464 64 N N 0.423 119.123 118.700 -0.001 0.000 2.508 64 N HA 0.080 4.852 4.740 0.053 0.000 0.253 64 N C -1.154 174.355 175.510 -0.001 0.000 1.145 64 N CA 0.071 53.120 53.050 -0.002 0.000 0.973 64 N CB 0.836 39.322 38.487 -0.002 0.000 1.305 64 N HN 0.432 nan 8.380 nan 0.000 0.506 65 T N 2.659 117.213 114.554 -0.001 0.000 2.749 65 T HA 0.071 4.453 4.350 0.053 0.000 0.295 65 T C 0.613 175.312 174.700 -0.002 0.000 0.936 65 T CA -0.281 61.819 62.100 0.001 0.000 1.060 65 T CB 0.281 69.150 68.868 0.001 0.000 0.904 65 T HN 0.449 nan 8.240 nan 0.000 0.500 66 N N 2.599 121.298 118.700 -0.001 0.000 2.623 66 N HA 0.267 5.039 4.740 0.053 0.000 0.263 66 N C 1.178 176.685 175.510 -0.005 0.000 1.218 66 N CA 0.458 53.505 53.050 -0.005 0.000 0.949 66 N CB -0.418 38.066 38.487 -0.005 0.000 1.270 66 N HN 0.919 nan 8.380 nan 0.000 0.507 67 G N -0.650 108.149 108.800 -0.002 0.000 2.147 67 G HA2 -0.217 3.775 3.960 0.053 0.000 0.244 67 G HA3 -0.217 3.775 3.960 0.053 0.000 0.244 67 G C -0.449 174.466 174.900 0.026 0.000 1.005 67 G CA 0.353 45.456 45.100 0.005 0.000 0.713 67 G HN 0.294 nan 8.290 nan 0.000 0.515 68 V N 0.910 120.838 119.914 0.023 0.000 2.638 68 V HA 0.781 4.933 4.120 0.053 0.000 0.306 68 V C 0.399 176.509 176.094 0.027 0.000 1.052 68 V CA -0.260 62.058 62.300 0.030 0.000 0.885 68 V CB 1.805 33.641 31.823 0.021 0.000 0.999 68 V HN 0.732 nan 8.190 nan 0.000 0.424 69 I N 1.827 122.418 120.570 0.034 0.000 3.445 69 I HA 0.966 5.168 4.170 0.053 0.000 0.303 69 I C 0.074 176.207 176.117 0.026 0.000 1.129 69 I CA -0.679 60.638 61.300 0.028 0.000 0.989 69 I CB 2.417 40.435 38.000 0.029 0.000 1.314 69 I HN 0.614 nan 8.210 nan 0.000 0.488 70 T N -2.225 112.342 114.554 0.022 0.000 2.942 70 T HA 0.411 4.793 4.350 0.053 0.000 0.289 70 T C 0.567 175.281 174.700 0.024 0.000 1.044 70 T CA -0.625 61.487 62.100 0.019 0.000 1.023 70 T CB 1.936 70.812 68.868 0.013 0.000 1.123 70 T HN 0.865 nan 8.240 nan 0.000 0.512 71 K N 0.273 120.684 120.400 0.019 0.000 2.044 71 K HA -0.195 4.157 4.320 0.053 0.000 0.210 71 K C 1.514 178.132 176.600 0.031 0.000 1.049 71 K CA 2.177 58.477 56.287 0.021 0.000 0.927 71 K CB -0.372 32.135 32.500 0.011 0.000 0.713 71 K HN 0.636 nan 8.250 nan 0.000 0.443 72 D N 0.571 120.985 120.400 0.024 0.000 2.106 72 D HA -0.180 4.492 4.640 0.053 0.000 0.191 72 D C 1.808 178.130 176.300 0.036 0.000 0.997 72 D CA 1.464 55.480 54.000 0.026 0.000 0.834 72 D CB -0.168 40.641 40.800 0.015 0.000 0.956 72 D HN 0.380 nan 8.370 nan 0.000 0.448 73 E N 0.463 120.681 120.200 0.029 0.000 2.058 73 E HA -0.157 4.225 4.350 0.053 0.000 0.194 73 E C 2.127 178.752 176.600 0.042 0.000 0.997 73 E CA 1.115 57.531 56.400 0.027 0.000 0.801 73 E CB -0.104 29.605 29.700 0.016 0.000 0.746 73 E HN 0.215 nan 8.360 nan 0.000 0.450 74 A N 1.389 124.241 122.820 0.054 0.000 1.865 74 A HA -0.280 4.072 4.320 0.053 0.000 0.217 74 A C 1.997 179.666 177.584 0.141 0.000 1.191 74 A CA 1.767 53.853 52.037 0.082 0.000 0.623 74 A CB -0.581 18.459 19.000 0.067 0.000 0.826 74 A HN 0.181 nan 8.150 nan 0.000 0.444 75 E N -0.695 119.588 120.200 0.137 0.000 2.160 75 E HA -0.216 4.166 4.350 0.053 0.000 0.195 75 E C 2.085 178.810 176.600 0.208 0.000 0.991 75 E CA 1.375 57.898 56.400 0.206 0.000 0.810 75 E CB -0.064 29.711 29.700 0.125 0.000 0.742 75 E HN 0.654 nan 8.360 nan 0.000 0.466 76 K N 0.639 121.116 120.400 0.128 0.000 2.025 76 K HA -0.130 4.222 4.320 0.053 0.000 0.207 76 K C 2.084 178.759 176.600 0.126 0.000 1.049 76 K CA 0.803 57.149 56.287 0.099 0.000 0.933 76 K CB -0.011 32.519 32.500 0.050 0.000 0.714 76 K HN 0.125 nan 8.250 nan 0.000 0.438 77 L N 0.445 121.740 121.223 0.120 0.000 2.046 77 L HA -0.178 4.193 4.340 0.053 0.000 0.208 77 L C 2.533 179.595 176.870 0.320 0.000 1.077 77 L CA 1.047 55.959 54.840 0.119 0.000 0.747 77 L CB -0.591 41.447 42.059 -0.035 0.000 0.896 77 L HN 0.204 nan 8.230 nan 0.000 0.432 78 F N 1.737 121.811 119.950 0.208 0.000 2.065 78 F HA -0.314 4.245 4.527 0.054 0.000 0.298 78 F C 2.554 178.551 175.800 0.329 0.000 1.112 78 F CA 1.974 60.154 58.000 0.301 0.000 1.212 78 F CB -0.724 38.426 39.000 0.250 0.000 0.975 78 F HN 0.160 nan 8.300 nan 0.000 0.476 79 N N 0.521 119.363 118.700 0.236 0.000 2.120 79 N HA -0.209 4.563 4.740 0.053 0.000 0.188 79 N C 1.863 177.446 175.510 0.123 0.000 1.024 79 N CA 1.809 54.965 53.050 0.177 0.000 0.852 79 N CB -0.425 38.158 38.487 0.160 0.000 1.003 79 N HN 0.547 nan 8.380 nan 0.000 0.424 80 Q N 0.146 120.024 119.800 0.131 0.000 2.014 80 Q HA -0.160 4.212 4.340 0.053 0.000 0.207 80 Q C 1.439 177.495 176.000 0.093 0.000 0.993 80 Q CA 1.784 57.647 55.803 0.101 0.000 0.850 80 Q CB -0.203 28.595 28.738 0.100 0.000 0.916 80 Q HN 0.402 nan 8.270 nan 0.000 0.417 81 D N -0.168 120.330 120.400 0.162 0.000 2.172 81 D HA -0.162 4.510 4.640 0.053 0.000 0.196 81 D C 1.912 178.255 176.300 0.072 0.000 0.999 81 D CA 1.227 55.291 54.000 0.108 0.000 0.856 81 D CB -0.207 40.706 40.800 0.188 0.000 0.934 81 D HN 0.121 nan 8.370 nan 0.000 0.453 82 V N 1.133 121.094 119.914 0.078 0.000 2.307 82 V HA -0.245 3.906 4.120 0.053 0.000 0.245 82 V C 2.236 178.300 176.094 -0.051 0.000 1.045 82 V CA 1.971 64.238 62.300 -0.055 0.000 1.024 82 V CB -0.780 30.773 31.823 -0.449 0.000 0.651 82 V HN 0.170 nan 8.190 nan 0.000 0.449 83 D N 1.562 121.953 120.400 -0.016 0.000 2.106 83 D HA -0.243 4.428 4.640 0.053 0.000 0.191 83 D C 2.024 178.307 176.300 -0.029 0.000 0.997 83 D CA 2.162 56.158 54.000 -0.006 0.000 0.834 83 D CB -0.350 40.464 40.800 0.022 0.000 0.956 83 D HN 0.348 nan 8.370 nan 0.000 0.448 84 A N 0.633 123.436 122.820 -0.028 0.000 1.917 84 A HA -0.042 4.310 4.320 0.053 0.000 0.219 84 A C 2.512 180.051 177.584 -0.075 0.000 1.182 84 A CA 2.934 54.943 52.037 -0.048 0.000 0.633 84 A CB -1.397 17.572 19.000 -0.052 0.000 0.819 84 A HN 0.477 nan 8.150 nan 0.000 0.448 85 A N -0.647 122.123 122.820 -0.082 0.000 1.898 85 A HA 0.018 4.370 4.320 0.053 0.000 0.216 85 A C 2.217 179.727 177.584 -0.124 0.000 1.181 85 A CA 1.785 53.767 52.037 -0.092 0.000 0.620 85 A CB -0.995 17.978 19.000 -0.044 0.000 0.819 85 A HN 0.494 nan 8.150 nan 0.000 0.442 86 V N 0.147 119.987 119.914 -0.124 0.000 2.392 86 V HA -0.289 3.862 4.120 0.053 0.000 0.249 86 V C 2.599 178.572 176.094 -0.203 0.000 1.059 86 V CA 2.211 64.393 62.300 -0.197 0.000 1.051 86 V CB -0.925 30.811 31.823 -0.144 0.000 0.658 86 V HN 0.495 nan 8.190 nan 0.000 0.455 87 R N 0.228 120.656 120.500 -0.119 0.000 2.073 87 R HA -0.115 4.256 4.340 0.053 0.000 0.234 87 R C 2.552 178.794 176.300 -0.097 0.000 1.134 87 R CA 1.573 57.620 56.100 -0.090 0.000 0.952 87 R CB -0.951 29.316 30.300 -0.055 0.000 0.850 87 R HN 0.602 nan 8.270 nan 0.000 0.433 88 G N 1.467 110.207 108.800 -0.099 0.000 2.491 88 G HA2 -0.272 3.720 3.960 0.053 0.000 0.218 88 G HA3 -0.272 3.720 3.960 0.053 0.000 0.218 88 G C 1.480 176.320 174.900 -0.100 0.000 1.180 88 G CA 0.847 45.894 45.100 -0.087 0.000 0.774 88 G HN 0.180 nan 8.290 nan 0.000 0.562 89 I N 0.409 120.886 120.570 -0.155 0.000 2.087 89 I HA -0.227 3.975 4.170 0.053 0.000 0.240 89 I C 2.697 178.716 176.117 -0.162 0.000 1.054 89 I CA 1.138 62.319 61.300 -0.199 0.000 1.311 89 I CB -0.212 37.542 38.000 -0.409 0.000 1.024 89 I HN 0.126 nan 8.210 nan 0.000 0.402 90 L N 0.190 121.303 121.223 -0.182 0.000 2.376 90 L HA -0.134 4.238 4.340 0.053 0.000 0.219 90 L C 2.635 179.483 176.870 -0.037 0.000 1.133 90 L CA 0.777 55.566 54.840 -0.085 0.000 0.816 90 L CB -0.554 41.467 42.059 -0.063 0.000 0.933 90 L HN 0.322 nan 8.230 nan 0.000 0.449 91 R N 0.386 120.859 120.500 -0.045 0.000 2.112 91 R HA -0.034 4.337 4.340 0.053 0.000 0.216 91 R C 0.954 177.243 176.300 -0.019 0.000 1.080 91 R CA 0.277 56.362 56.100 -0.025 0.000 0.996 91 R CB -0.207 30.077 30.300 -0.027 0.000 0.902 91 R HN 0.209 nan 8.270 nan 0.000 0.449 92 N N 1.486 120.170 118.700 -0.027 0.000 2.438 92 N HA -0.028 4.744 4.740 0.053 0.000 0.267 92 N C 0.361 175.869 175.510 -0.003 0.000 1.222 92 N CA 0.585 53.625 53.050 -0.017 0.000 0.930 92 N CB 1.570 40.043 38.487 -0.024 0.000 1.083 92 N HN 0.372 nan 8.380 nan 0.000 0.476 93 A N 4.376 127.198 122.820 0.002 0.000 2.178 93 A HA -0.110 4.242 4.320 0.053 0.000 0.218 93 A C 2.003 179.595 177.584 0.014 0.000 1.157 93 A CA 1.183 53.225 52.037 0.009 0.000 0.689 93 A CB 0.044 19.048 19.000 0.006 0.000 0.787 93 A HN 0.754 nan 8.150 nan 0.000 0.465 94 K N -0.945 119.463 120.400 0.013 0.000 2.168 94 K HA 0.269 4.621 4.320 0.053 0.000 0.201 94 K C 1.665 178.281 176.600 0.027 0.000 1.049 94 K CA 0.572 56.871 56.287 0.019 0.000 0.974 94 K CB -0.086 32.426 32.500 0.020 0.000 0.792 94 K HN 0.421 nan 8.250 nan 0.000 0.463 95 L N 0.944 122.181 121.223 0.023 0.000 2.068 95 L HA -0.038 4.334 4.340 0.053 0.000 0.204 95 L C 2.335 179.248 176.870 0.071 0.000 1.076 95 L CA 0.910 55.770 54.840 0.034 0.000 0.753 95 L CB -0.447 41.609 42.059 -0.005 0.000 0.910 95 L HN 0.084 nan 8.230 nan 0.000 0.439 96 K N 0.915 121.345 120.400 0.049 0.000 2.023 96 K HA -0.242 4.109 4.320 0.053 0.000 0.227 96 K C -0.651 176.029 176.600 0.133 0.000 1.054 96 K CA 2.679 59.015 56.287 0.083 0.000 0.977 96 K CB -1.276 31.252 32.500 0.047 0.000 0.733 96 K HN 0.119 nan 8.250 nan 0.000 0.451 97 P HA -0.139 nan 4.420 nan 0.000 0.216 97 P C 1.513 178.861 177.300 0.080 0.000 1.150 97 P CA 1.248 64.391 63.100 0.071 0.000 0.837 97 P CB -0.089 31.636 31.700 0.041 0.000 0.786 98 V N -0.903 119.065 119.914 0.090 0.000 2.261 98 V HA -0.274 3.878 4.120 0.053 0.000 0.246 98 V C 2.489 178.662 176.094 0.133 0.000 1.047 98 V CA 1.843 64.197 62.300 0.089 0.000 1.015 98 V CB -1.704 30.163 31.823 0.074 0.000 0.642 98 V HN -0.029 nan 8.190 nan 0.000 0.446 99 Y N 1.820 122.143 120.300 0.038 0.000 2.102 99 Y HA -0.314 4.268 4.550 0.053 0.000 0.280 99 Y C 2.342 178.269 175.900 0.045 0.000 1.178 99 Y CA 2.179 60.306 58.100 0.045 0.000 1.146 99 Y CB -0.534 37.944 38.460 0.029 0.000 0.968 99 Y HN 0.350 nan 8.280 nan 0.000 0.504 100 D N -0.985 119.461 120.400 0.075 0.000 2.218 100 D HA -0.160 4.512 4.640 0.053 0.000 0.204 100 D C 2.416 178.693 176.300 -0.038 0.000 0.976 100 D CA 1.551 55.547 54.000 -0.007 0.000 0.853 100 D CB -0.486 40.347 40.800 0.055 0.000 0.939 100 D HN 0.512 nan 8.370 nan 0.000 0.481 101 S N -0.451 115.249 115.700 0.000 0.000 2.461 101 S HA 0.006 4.508 4.470 0.053 0.000 0.228 101 S C 1.124 175.749 174.600 0.043 0.000 1.005 101 S CA -0.080 58.135 58.200 0.024 0.000 0.942 101 S CB -0.239 62.986 63.200 0.042 0.000 0.776 101 S HN 0.110 nan 8.310 nan 0.000 0.514 102 L N 2.350 123.574 121.223 0.002 0.000 2.466 102 L HA 0.403 4.775 4.340 0.053 0.000 0.257 102 L C -0.022 176.795 176.870 -0.089 0.000 1.189 102 L CA -0.687 54.153 54.840 -0.001 0.000 0.813 102 L CB 0.202 42.253 42.059 -0.014 0.000 1.118 102 L HN 0.384 nan 8.230 nan 0.000 0.471 103 D N -0.532 119.819 120.400 -0.082 0.000 2.326 103 D HA 0.465 5.137 4.640 0.053 0.000 0.248 103 D C 0.702 176.919 176.300 -0.138 0.000 1.001 103 D CA -0.350 53.586 54.000 -0.107 0.000 0.961 103 D CB 1.392 42.127 40.800 -0.108 0.000 1.183 103 D HN 0.511 nan 8.370 nan 0.000 0.502 104 A N 0.474 123.230 122.820 -0.107 0.000 1.896 104 A HA -0.245 4.107 4.320 0.053 0.000 0.220 104 A C 2.026 179.548 177.584 -0.105 0.000 1.206 104 A CA 2.353 54.347 52.037 -0.073 0.000 0.647 104 A CB -1.310 17.684 19.000 -0.010 0.000 0.828 104 A HN 0.458 nan 8.150 nan 0.000 0.455 105 V N -0.356 119.424 119.914 -0.223 0.000 2.270 105 V HA -0.254 3.898 4.120 0.053 0.000 0.245 105 V C 2.558 178.369 176.094 -0.471 0.000 1.043 105 V CA 2.161 64.162 62.300 -0.498 0.000 1.014 105 V CB -0.961 30.417 31.823 -0.741 0.000 0.645 105 V HN 0.536 nan 8.190 nan 0.000 0.447 106 R N -0.029 120.261 120.500 -0.350 0.000 2.103 106 R HA -0.201 4.171 4.340 0.053 0.000 0.242 106 R C 2.535 178.785 176.300 -0.084 0.000 1.142 106 R CA 1.762 57.728 56.100 -0.223 0.000 0.960 106 R CB -0.449 29.801 30.300 -0.084 0.000 0.858 106 R HN 0.465 nan 8.270 nan 0.000 0.439 107 R N 0.370 120.833 120.500 -0.063 0.000 2.096 107 R HA -0.177 4.195 4.340 0.053 0.000 0.240 107 R C 2.400 178.755 176.300 0.092 0.000 1.139 107 R CA 1.755 57.887 56.100 0.053 0.000 0.952 107 R CB -0.529 29.742 30.300 -0.049 0.000 0.854 107 R HN 0.264 nan 8.270 nan 0.000 0.436 108 A N 0.909 123.715 122.820 -0.023 0.000 1.940 108 A HA -0.177 4.175 4.320 0.053 0.000 0.219 108 A C 2.344 179.860 177.584 -0.114 0.000 1.176 108 A CA 1.810 53.832 52.037 -0.025 0.000 0.631 108 A CB -0.747 18.302 19.000 0.082 0.000 0.814 108 A HN 0.453 nan 8.150 nan 0.000 0.446 109 A N -0.661 121.986 122.820 -0.287 0.000 1.877 109 A HA -0.055 4.296 4.320 0.053 0.000 0.216 109 A C 2.146 179.606 177.584 -0.206 0.000 1.186 109 A CA 1.742 53.468 52.037 -0.519 0.000 0.620 109 A CB -0.637 17.535 19.000 -1.382 0.000 0.822 109 A HN 0.528 nan 8.150 nan 0.000 0.443 110 L N -0.156 121.116 121.223 0.081 0.000 2.017 110 L HA -0.117 4.254 4.340 0.053 0.000 0.208 110 L C 2.360 179.269 176.870 0.065 0.000 1.073 110 L CA 1.644 56.616 54.840 0.220 0.000 0.745 110 L CB -0.385 41.858 42.059 0.307 0.000 0.894 110 L HN 0.454 nan 8.230 nan 0.000 0.432 111 I N -0.491 120.114 120.570 0.058 0.000 2.151 111 I HA -0.377 3.825 4.170 0.053 0.000 0.243 111 I C 2.408 178.541 176.117 0.027 0.000 1.080 111 I CA 1.566 62.871 61.300 0.010 0.000 1.339 111 I CB -0.617 37.380 38.000 -0.005 0.000 1.039 111 I HN 0.443 nan 8.210 nan 0.000 0.409 112 N N 1.157 119.859 118.700 0.003 0.000 2.036 112 N HA -0.231 4.541 4.740 0.053 0.000 0.195 112 N C 1.962 177.512 175.510 0.066 0.000 1.037 112 N CA 1.965 55.032 53.050 0.028 0.000 0.855 112 N CB -0.188 38.300 38.487 0.002 0.000 1.033 112 N HN 0.277 nan 8.380 nan 0.000 0.423 113 M N 0.079 119.658 119.600 -0.034 0.000 2.065 113 M HA -0.172 4.340 4.480 0.053 0.000 0.259 113 M C 2.226 178.447 176.300 -0.131 0.000 1.069 113 M CA 1.358 56.539 55.300 -0.199 0.000 1.110 113 M CB -0.265 32.102 32.600 -0.388 0.000 1.328 113 M HN -0.020 nan 8.290 nan 0.000 0.405 114 V N -0.083 119.783 119.914 -0.080 0.000 2.287 114 V HA -0.294 3.858 4.120 0.053 0.000 0.248 114 V C 2.124 178.215 176.094 -0.004 0.000 1.053 114 V CA 2.023 64.288 62.300 -0.059 0.000 1.027 114 V CB -0.989 30.796 31.823 -0.063 0.000 0.646 114 V HN 0.384 nan 8.190 nan 0.000 0.447 115 F N 0.925 120.829 119.950 -0.077 0.000 2.126 115 F HA -0.268 4.290 4.527 0.052 0.000 0.299 115 F C 2.613 178.394 175.800 -0.032 0.000 1.096 115 F CA 2.448 60.421 58.000 -0.044 0.000 1.255 115 F CB -0.339 38.653 39.000 -0.013 0.000 0.997 115 F HN 0.204 nan 8.300 nan 0.000 0.479 116 Q N 0.135 120.114 119.800 0.298 0.000 2.049 116 Q HA -0.156 4.215 4.340 0.053 0.000 0.198 116 Q C 1.743 177.763 176.000 0.032 0.000 0.971 116 Q CA 2.059 57.982 55.803 0.199 0.000 0.833 116 Q CB -0.112 28.741 28.738 0.192 0.000 0.896 116 Q HN 0.611 nan 8.270 nan 0.000 0.434 117 M N -2.083 117.502 119.600 -0.026 0.000 2.306 117 M HA 0.480 4.992 4.480 0.053 0.000 0.292 117 M C 0.398 176.669 176.300 -0.049 0.000 1.018 117 M CA 0.162 55.440 55.300 -0.037 0.000 1.007 117 M CB 1.483 34.070 32.600 -0.021 0.000 1.510 117 M HN 0.124 nan 8.290 nan 0.000 0.537 118 G N 2.090 110.845 108.800 -0.074 0.000 2.733 118 G HA2 -0.211 3.781 3.960 0.053 0.000 0.686 118 G HA3 -0.211 3.781 3.960 0.053 0.000 0.686 118 G C 0.025 174.894 174.900 -0.052 0.000 1.373 118 G CA 0.089 45.144 45.100 -0.076 0.000 0.838 118 G HN 0.608 nan 8.290 nan 0.000 0.588 119 E N -0.234 119.933 120.200 -0.056 0.000 2.048 119 E HA -0.212 4.170 4.350 0.053 0.000 0.202 119 E C 2.432 179.025 176.600 -0.011 0.000 1.021 119 E CA 2.486 58.860 56.400 -0.042 0.000 0.825 119 E CB -0.338 29.333 29.700 -0.048 0.000 0.756 119 E HN 0.641 nan 8.360 nan 0.000 0.454 120 T N -0.188 114.362 114.554 -0.006 0.000 2.555 120 T HA -0.186 4.196 4.350 0.053 0.000 0.264 120 T C 1.659 176.384 174.700 0.041 0.000 1.083 120 T CA 1.923 64.030 62.100 0.011 0.000 1.179 120 T CB -1.025 67.845 68.868 0.003 0.000 0.863 120 T HN 0.517 nan 8.240 nan 0.000 0.412 121 G N 0.906 109.736 108.800 0.050 0.000 2.529 121 G HA2 -0.246 3.746 3.960 0.053 0.000 0.219 121 G HA3 -0.246 3.746 3.960 0.053 0.000 0.219 121 G C 1.718 176.772 174.900 0.256 0.000 1.177 121 G CA 1.431 46.599 45.100 0.114 0.000 0.773 121 G HN 0.475 nan 8.290 nan 0.000 0.573 122 V N 1.629 121.627 119.914 0.139 0.000 2.407 122 V HA -0.129 4.022 4.120 0.053 0.000 0.248 122 V C 3.289 179.539 176.094 0.260 0.000 1.055 122 V CA 1.881 64.242 62.300 0.103 0.000 1.049 122 V CB -0.977 30.747 31.823 -0.166 0.000 0.662 122 V HN 0.507 nan 8.190 nan 0.000 0.455 123 A N 0.617 123.518 122.820 0.134 0.000 2.131 123 A HA -0.059 4.293 4.320 0.053 0.000 0.220 123 A C 2.275 179.927 177.584 0.113 0.000 1.158 123 A CA 1.609 53.706 52.037 0.100 0.000 0.665 123 A CB -0.857 18.168 19.000 0.041 0.000 0.795 123 A HN 0.562 nan 8.150 nan 0.000 0.460 124 G N -1.465 107.413 108.800 0.129 0.000 2.511 124 G HA2 0.092 4.083 3.960 0.053 0.000 0.217 124 G HA3 0.092 4.083 3.960 0.053 0.000 0.217 124 G C 0.431 175.271 174.900 -0.100 0.000 1.133 124 G CA -0.100 44.988 45.100 -0.020 0.000 0.792 124 G HN 0.399 nan 8.290 nan 0.000 0.539 125 F N 2.815 122.747 119.950 -0.029 0.000 2.591 125 F HA 0.144 4.702 4.527 0.052 0.000 0.378 125 F C 2.038 177.820 175.800 -0.030 0.000 1.181 125 F CA 0.015 58.000 58.000 -0.026 0.000 1.340 125 F CB -0.872 38.099 39.000 -0.049 0.000 1.749 125 F HN -0.076 nan 8.300 nan 0.000 0.662 126 T N -0.515 114.064 114.554 0.043 0.000 2.607 126 T HA -0.252 4.130 4.350 0.053 0.000 0.267 126 T C 2.035 176.751 174.700 0.027 0.000 1.049 126 T CA 1.808 63.923 62.100 0.026 0.000 1.162 126 T CB -0.086 68.777 68.868 -0.007 0.000 0.863 126 T HN 0.402 nan 8.240 nan 0.000 0.424 127 N N 1.052 119.764 118.700 0.021 0.000 2.142 127 N HA -0.015 4.756 4.740 0.053 0.000 0.186 127 N C 2.241 177.763 175.510 0.019 0.000 1.023 127 N CA 1.075 54.133 53.050 0.013 0.000 0.852 127 N CB -0.509 37.979 38.487 0.002 0.000 0.998 127 N HN 0.291 nan 8.380 nan 0.000 0.424 128 S N 1.597 117.334 115.700 0.063 0.000 2.368 128 S HA 0.006 4.508 4.470 0.053 0.000 0.225 128 S C 2.210 176.792 174.600 -0.030 0.000 1.030 128 S CA 0.674 58.899 58.200 0.042 0.000 0.999 128 S CB -0.286 62.987 63.200 0.121 0.000 0.844 128 S HN 0.234 nan 8.310 nan 0.000 0.459 129 L N 1.030 122.256 121.223 0.004 0.000 2.046 129 L HA -0.103 4.269 4.340 0.053 0.000 0.208 129 L C 2.731 179.575 176.870 -0.043 0.000 1.077 129 L CA 1.269 56.090 54.840 -0.032 0.000 0.747 129 L CB -0.514 41.554 42.059 0.014 0.000 0.896 129 L HN 0.250 nan 8.230 nan 0.000 0.432 130 R N 0.465 120.948 120.500 -0.029 0.000 2.122 130 R HA -0.243 4.129 4.340 0.053 0.000 0.236 130 R C 2.391 178.642 176.300 -0.081 0.000 1.129 130 R CA 2.179 58.252 56.100 -0.045 0.000 0.925 130 R CB -0.296 29.983 30.300 -0.035 0.000 0.850 130 R HN 0.227 nan 8.270 nan 0.000 0.431 131 M N 0.520 120.067 119.600 -0.089 0.000 2.082 131 M HA -0.246 4.266 4.480 0.053 0.000 0.258 131 M C 2.386 178.564 176.300 -0.205 0.000 1.069 131 M CA 1.736 56.954 55.300 -0.136 0.000 1.102 131 M CB -0.395 32.147 32.600 -0.097 0.000 1.336 131 M HN 0.254 nan 8.290 nan 0.000 0.404 132 L N -0.282 120.850 121.223 -0.152 0.000 1.971 132 L HA -0.304 4.068 4.340 0.053 0.000 0.215 132 L C 2.655 179.441 176.870 -0.141 0.000 1.072 132 L CA 1.838 56.605 54.840 -0.121 0.000 0.758 132 L CB -0.763 41.204 42.059 -0.153 0.000 0.889 132 L HN 0.435 nan 8.230 nan 0.000 0.433 133 Q N -0.414 119.327 119.800 -0.098 0.000 2.297 133 Q HA -0.242 4.130 4.340 0.053 0.000 0.208 133 Q C 1.888 177.805 176.000 -0.139 0.000 0.981 133 Q CA 1.348 57.106 55.803 -0.074 0.000 0.876 133 Q CB 0.151 28.865 28.738 -0.041 0.000 0.921 133 Q HN 0.535 nan 8.270 nan 0.000 0.446 134 Q N -0.611 119.058 119.800 -0.219 0.000 2.319 134 Q HA 0.079 4.450 4.340 0.053 0.000 0.202 134 Q C -0.496 175.256 176.000 -0.414 0.000 0.896 134 Q CA 0.060 55.718 55.803 -0.242 0.000 0.942 134 Q CB 0.703 29.326 28.738 -0.192 0.000 1.083 134 Q HN 0.182 nan 8.270 nan 0.000 0.510 135 K N 0.055 120.008 120.400 -0.745 0.000 3.251 135 K HA -0.183 4.169 4.320 0.053 0.000 0.282 135 K C -0.663 175.034 176.600 -1.504 0.000 1.201 135 K CA 0.430 55.782 56.287 -1.558 0.000 0.827 135 K CB -1.292 30.695 32.500 -0.855 0.000 1.286 135 K HN 0.137 nan 8.250 nan 0.000 0.503 136 R N 0.365 120.323 120.500 -0.904 0.000 3.570 136 R HA 0.128 4.500 4.340 0.053 0.000 0.233 136 R C 0.729 176.868 176.300 -0.268 0.000 1.492 136 R CA -0.302 55.516 56.100 -0.470 0.000 1.504 136 R CB -0.283 29.867 30.300 -0.250 0.000 1.314 136 R HN 0.279 nan 8.270 nan 0.000 0.687 137 W N 0.210 121.510 121.300 -0.001 0.000 2.335 137 W HA -0.203 4.489 4.660 0.053 0.000 0.311 137 W C 1.480 178.015 176.519 0.027 0.000 1.213 137 W CA 0.830 58.186 57.345 0.018 0.000 1.274 137 W CB -0.073 29.408 29.460 0.034 0.000 1.148 137 W HN 0.432 nan 8.180 nan 0.000 0.498 138 D N 0.064 120.597 120.400 0.220 0.000 2.123 138 D HA -0.156 4.516 4.640 0.053 0.000 0.200 138 D C 1.932 178.280 176.300 0.080 0.000 0.976 138 D CA 1.311 55.392 54.000 0.134 0.000 0.831 138 D CB -0.025 40.834 40.800 0.099 0.000 0.974 138 D HN 0.127 nan 8.370 nan 0.000 0.469 139 E N -0.076 120.148 120.200 0.040 0.000 2.077 139 E HA -0.193 4.188 4.350 0.053 0.000 0.193 139 E C 2.075 178.690 176.600 0.025 0.000 0.989 139 E CA 0.861 57.268 56.400 0.012 0.000 0.800 139 E CB -0.092 29.591 29.700 -0.028 0.000 0.746 139 E HN 0.304 nan 8.360 nan 0.000 0.452 140 A N 1.577 124.419 122.820 0.038 0.000 1.877 140 A HA -0.119 4.232 4.320 0.053 0.000 0.216 140 A C 2.408 180.048 177.584 0.093 0.000 1.186 140 A CA 1.723 53.786 52.037 0.044 0.000 0.620 140 A CB -0.691 18.331 19.000 0.037 0.000 0.822 140 A HN 0.298 nan 8.150 nan 0.000 0.443 141 A N -0.405 122.495 122.820 0.134 0.000 1.851 141 A HA -0.084 4.268 4.320 0.053 0.000 0.216 141 A C 2.254 179.888 177.584 0.083 0.000 1.195 141 A CA 2.117 54.243 52.037 0.149 0.000 0.622 141 A CB -1.233 17.856 19.000 0.149 0.000 0.831 141 A HN 0.466 nan 8.150 nan 0.000 0.444 142 V N 0.980 120.924 119.914 0.049 0.000 2.252 142 V HA -0.334 3.818 4.120 0.053 0.000 0.249 142 V C 2.471 178.565 176.094 0.000 0.000 1.056 142 V CA 2.333 64.637 62.300 0.006 0.000 1.022 142 V CB -1.069 30.758 31.823 0.006 0.000 0.641 142 V HN 0.701 nan 8.190 nan 0.000 0.445 143 N N 0.010 118.729 118.700 0.032 0.000 2.043 143 N HA -0.169 4.603 4.740 0.053 0.000 0.193 143 N C 1.908 177.476 175.510 0.097 0.000 1.037 143 N CA 1.700 54.780 53.050 0.049 0.000 0.851 143 N CB -0.167 38.354 38.487 0.056 0.000 1.027 143 N HN 0.394 nan 8.380 nan 0.000 0.422 144 L N 0.843 122.162 121.223 0.160 0.000 2.197 144 L HA -0.191 4.181 4.340 0.053 0.000 0.215 144 L C 2.367 179.349 176.870 0.187 0.000 1.095 144 L CA 1.097 56.121 54.840 0.306 0.000 0.764 144 L CB -0.375 41.948 42.059 0.440 0.000 0.897 144 L HN 0.233 nan 8.230 nan 0.000 0.436 145 A N -0.402 122.370 122.820 -0.080 0.000 2.119 145 A HA -0.111 4.241 4.320 0.053 0.000 0.217 145 A C 2.070 179.390 177.584 -0.440 0.000 1.153 145 A CA 0.885 52.588 52.037 -0.557 0.000 0.692 145 A CB -0.195 18.448 19.000 -0.595 0.000 0.799 145 A HN 0.360 nan 8.150 nan 0.000 0.458 146 K N 0.998 121.325 120.400 -0.120 0.000 2.444 146 K HA 0.046 4.398 4.320 0.053 0.000 0.193 146 K C 0.675 177.313 176.600 0.063 0.000 1.024 146 K CA 0.493 56.758 56.287 -0.037 0.000 1.077 146 K CB 0.042 32.539 32.500 -0.006 0.000 0.833 146 K HN 0.568 nan 8.250 nan 0.000 0.517 147 S N 0.387 116.187 115.700 0.167 0.000 2.632 147 S HA 0.171 4.673 4.470 0.053 0.000 0.267 147 S C 1.076 175.853 174.600 0.296 0.000 1.276 147 S CA -0.808 57.567 58.200 0.291 0.000 0.998 147 S CB 2.071 65.617 63.200 0.576 0.000 0.953 147 S HN 0.109 nan 8.310 nan 0.000 0.547 148 R N -0.197 120.465 120.500 0.270 0.000 2.115 148 R HA -0.076 4.295 4.340 0.053 0.000 0.226 148 R C 1.962 178.443 176.300 0.301 0.000 1.100 148 R CA 1.407 57.642 56.100 0.226 0.000 0.980 148 R CB -0.574 29.827 30.300 0.169 0.000 0.875 148 R HN 0.920 nan 8.270 nan 0.000 0.445 149 W N 0.711 122.144 121.300 0.222 0.000 2.332 149 W HA -0.297 4.394 4.660 0.051 0.000 0.321 149 W C 1.853 178.476 176.519 0.173 0.000 1.219 149 W CA 1.697 59.170 57.345 0.213 0.000 1.277 149 W CB -1.257 28.391 29.460 0.313 0.000 1.161 149 W HN 0.116 nan 8.180 nan 0.000 0.476 150 Y N 1.790 121.984 120.300 -0.177 0.000 2.114 150 Y HA -0.330 4.252 4.550 0.054 0.000 0.282 150 Y C 2.655 178.447 175.900 -0.180 0.000 1.165 150 Y CA 2.786 60.648 58.100 -0.397 0.000 1.148 150 Y CB -1.215 37.106 38.460 -0.232 0.000 0.972 150 Y HN 0.187 nan 8.280 nan 0.000 0.504 151 N N -0.674 118.128 118.700 0.171 0.000 2.223 151 N HA -0.213 4.559 4.740 0.053 0.000 0.185 151 N C 1.628 177.123 175.510 -0.026 0.000 1.016 151 N CA 1.144 54.254 53.050 0.099 0.000 0.863 151 N CB -0.019 38.550 38.487 0.136 0.000 0.983 151 N HN 0.380 nan 8.380 nan 0.000 0.429 152 Q N -0.039 119.751 119.800 -0.016 0.000 2.212 152 Q HA 0.034 4.406 4.340 0.053 0.000 0.199 152 Q C 0.089 176.042 176.000 -0.079 0.000 0.950 152 Q CA 0.954 56.748 55.803 -0.013 0.000 0.863 152 Q CB 0.254 29.028 28.738 0.060 0.000 0.944 152 Q HN 0.356 nan 8.270 nan 0.000 0.465 153 T N -2.880 111.563 114.554 -0.185 0.000 3.305 153 T HA 0.362 4.744 4.350 0.053 0.000 0.348 153 T C -2.468 171.927 174.700 -0.508 0.000 1.394 153 T CA -1.610 60.345 62.100 -0.242 0.000 1.549 153 T CB 1.455 70.258 68.868 -0.108 0.000 0.962 153 T HN -0.065 nan 8.240 nan 0.000 0.609 154 P HA -0.049 nan 4.420 nan 0.000 0.214 154 P C 1.401 178.352 177.300 -0.582 0.000 1.162 154 P CA 0.981 63.541 63.100 -0.899 0.000 0.874 154 P CB 0.201 31.515 31.700 -0.644 0.000 0.784 155 N N 0.019 118.518 118.700 -0.335 0.000 2.018 155 N HA -0.188 4.584 4.740 0.053 0.000 0.196 155 N C 1.967 177.347 175.510 -0.217 0.000 1.043 155 N CA 1.148 54.062 53.050 -0.226 0.000 0.856 155 N CB -0.919 37.476 38.487 -0.154 0.000 1.042 155 N HN 0.084 nan 8.380 nan 0.000 0.423 156 R N 1.060 121.450 120.500 -0.184 0.000 2.082 156 R HA -0.065 4.307 4.340 0.053 0.000 0.234 156 R C 2.110 178.340 176.300 -0.118 0.000 1.136 156 R CA 1.535 57.581 56.100 -0.090 0.000 0.935 156 R CB -0.658 29.647 30.300 0.008 0.000 0.842 156 R HN 0.230 nan 8.270 nan 0.000 0.430 157 A N 1.503 124.098 122.820 -0.375 0.000 1.884 157 A HA -0.269 4.083 4.320 0.053 0.000 0.219 157 A C 2.176 179.604 177.584 -0.259 0.000 1.197 157 A CA 2.209 53.831 52.037 -0.691 0.000 0.637 157 A CB -0.586 17.539 19.000 -1.459 0.000 0.827 157 A HN 0.412 nan 8.150 nan 0.000 0.450 158 K N -0.937 119.325 120.400 -0.231 0.000 2.034 158 K HA -0.229 4.123 4.320 0.053 0.000 0.214 158 K C 2.397 178.990 176.600 -0.011 0.000 1.051 158 K CA 1.988 58.259 56.287 -0.027 0.000 0.931 158 K CB -0.249 32.216 32.500 -0.059 0.000 0.715 158 K HN 0.445 nan 8.250 nan 0.000 0.446 159 R N 0.253 120.707 120.500 -0.078 0.000 2.080 159 R HA -0.156 4.216 4.340 0.053 0.000 0.236 159 R C 2.343 178.707 176.300 0.106 0.000 1.137 159 R CA 1.852 57.891 56.100 -0.102 0.000 0.943 159 R CB -0.662 29.406 30.300 -0.386 0.000 0.846 159 R HN 0.060 nan 8.270 nan 0.000 0.431 160 V N 1.638 121.669 119.914 0.195 0.000 2.295 160 V HA -0.259 3.892 4.120 0.053 0.000 0.246 160 V C 2.362 178.565 176.094 0.182 0.000 1.049 160 V CA 1.871 64.304 62.300 0.221 0.000 1.024 160 V CB -0.522 31.553 31.823 0.420 0.000 0.648 160 V HN 0.301 nan 8.190 nan 0.000 0.447 161 I N 0.528 121.280 120.570 0.303 0.000 2.151 161 I HA -0.281 3.920 4.170 0.053 0.000 0.243 161 I C 2.537 178.785 176.117 0.219 0.000 1.080 161 I CA 2.095 63.605 61.300 0.351 0.000 1.339 161 I CB -0.996 37.188 38.000 0.307 0.000 1.039 161 I HN 0.351 nan 8.210 nan 0.000 0.409 162 T N 0.079 114.702 114.554 0.115 0.000 2.803 162 T HA -0.152 4.229 4.350 0.053 0.000 0.269 162 T C 1.836 176.539 174.700 0.004 0.000 1.052 162 T CA 1.922 64.060 62.100 0.063 0.000 1.136 162 T CB -0.524 68.364 68.868 0.033 0.000 0.864 162 T HN 0.449 nan 8.240 nan 0.000 0.467 163 T N 1.748 116.271 114.554 -0.052 0.000 2.777 163 T HA -0.020 4.362 4.350 0.053 0.000 0.266 163 T C 1.566 176.112 174.700 -0.257 0.000 1.040 163 T CA 0.881 62.841 62.100 -0.233 0.000 1.141 163 T CB -0.525 68.122 68.868 -0.368 0.000 0.868 163 T HN 0.253 nan 8.240 nan 0.000 0.444 164 F N 1.445 121.341 119.950 -0.090 0.000 2.134 164 F HA 0.079 4.638 4.527 0.052 0.000 0.299 164 F C 2.617 178.323 175.800 -0.156 0.000 1.097 164 F CA 0.586 58.523 58.000 -0.106 0.000 1.264 164 F CB -0.464 38.580 39.000 0.073 0.000 1.001 164 F HN 0.008 nan 8.300 nan 0.000 0.479 165 R N -0.044 120.553 120.500 0.162 0.000 2.073 165 R HA -0.120 4.252 4.340 0.053 0.000 0.229 165 R C 2.226 178.500 176.300 -0.043 0.000 1.120 165 R CA 1.984 58.157 56.100 0.122 0.000 0.967 165 R CB -0.373 30.019 30.300 0.152 0.000 0.862 165 R HN 0.401 nan 8.270 nan 0.000 0.436 166 T N -4.077 110.418 114.554 -0.099 0.000 3.010 166 T HA 0.185 4.567 4.350 0.053 0.000 0.252 166 T C 1.373 175.922 174.700 -0.252 0.000 1.047 166 T CA 0.686 62.709 62.100 -0.129 0.000 1.140 166 T CB 0.308 69.131 68.868 -0.074 0.000 0.885 166 T HN 0.404 nan 8.240 nan 0.000 0.464 167 G N 1.543 110.144 108.800 -0.332 0.000 2.137 167 G HA2 -0.183 3.808 3.960 0.053 0.000 0.237 167 G HA3 -0.183 3.808 3.960 0.053 0.000 0.237 167 G C 0.254 174.931 174.900 -0.371 0.000 1.002 167 G CA 0.780 45.624 45.100 -0.427 0.000 0.702 167 G HN 1.194 nan 8.290 nan 0.000 0.515 168 T N -4.475 109.888 114.554 -0.317 0.000 2.804 168 T HA 0.645 5.026 4.350 0.053 0.000 0.272 168 T C 0.415 174.907 174.700 -0.346 0.000 0.986 168 T CA -0.250 61.695 62.100 -0.258 0.000 0.999 168 T CB 1.378 70.204 68.868 -0.071 0.000 1.307 168 T HN 0.346 nan 8.240 nan 0.000 0.586 169 W N -0.046 121.253 121.300 -0.002 0.000 2.991 169 W HA 0.299 4.990 4.660 0.052 0.000 0.391 169 W C 0.976 177.551 176.519 0.093 0.000 1.054 169 W CA -0.514 56.861 57.345 0.051 0.000 1.856 169 W CB 0.221 29.697 29.460 0.025 0.000 1.132 169 W HN 0.686 nan 8.180 nan 0.000 0.601 170 D N 1.284 121.809 120.400 0.209 0.000 2.200 170 D HA -0.265 4.406 4.640 0.053 0.000 0.192 170 D C 2.144 178.519 176.300 0.125 0.000 1.008 170 D CA 2.078 56.161 54.000 0.138 0.000 0.872 170 D CB -0.602 40.238 40.800 0.066 0.000 0.923 170 D HN 0.171 nan 8.370 nan 0.000 0.447 171 A N -1.320 121.573 122.820 0.120 0.000 2.239 171 A HA -0.045 4.307 4.320 0.053 0.000 0.209 171 A C 0.926 178.405 177.584 -0.176 0.000 1.171 171 A CA 0.541 52.562 52.037 -0.027 0.000 0.768 171 A CB -0.385 18.561 19.000 -0.090 0.000 0.790 171 A HN 0.315 nan 8.150 nan 0.000 0.478 172 Y N -1.315 119.053 120.300 0.114 0.000 2.448 172 Y HA 0.251 4.832 4.550 0.052 0.000 0.257 172 Y C 1.240 177.166 175.900 0.043 0.000 1.089 172 Y CA -0.398 57.755 58.100 0.090 0.000 1.245 172 Y CB 0.486 39.035 38.460 0.149 0.000 1.282 172 Y HN 0.003 nan 8.280 nan 0.000 0.529 173 K N 0.000 120.517 120.400 0.194 0.000 2.780 173 K HA 0.000 4.352 4.320 0.053 0.000 0.191 173 K CA 0.000 56.353 56.287 0.110 0.000 0.838 173 K CB 0.000 32.572 32.500 0.120 0.000 1.064 173 K HN 0.000 nan 8.250 nan 0.000 0.543