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 2aq2_1_B DATA FIRST_RESID 2 DATA SEQUENCE SQPDPMPDDL HKSSEFTGTM GNMKYLYDDH YVSATKVKSV DKFLAHDLIY DATA SEQUENCE NISDKKLKNY DKVKTELLNE DLAKKYKDEV VDVYGSNYYV NcYFSSKDNV DATA SEQUENCE WWPGKTcMYG GITKHEGNHF DNGNLQNVLV RVYENKRNTI SFEVQTDKKS DATA SEQUENCE VTAQELDIKA RNFLINKKNL YEFNSSPYET GYIKFIENNG NTFWYDMMPA DATA SEQUENCE PGDKFDQSKY LMMYNDNKTV DSKSVKIEVH LTTK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.656 174.600 0.093 0.000 1.055 2 S CA 0.000 58.255 58.200 0.092 0.000 1.107 2 S CB 0.000 63.245 63.200 0.075 0.000 0.593 3 Q N 4.677 124.555 119.800 0.131 0.000 2.330 3 Q HA 0.249 4.591 4.340 0.002 0.000 0.279 3 Q C -2.005 174.101 176.000 0.176 0.000 1.024 3 Q CA -1.254 54.629 55.803 0.133 0.000 0.900 3 Q CB 0.473 29.286 28.738 0.126 0.000 1.221 3 Q HN 0.377 nan 8.270 nan 0.000 0.396 4 P HA -0.046 nan 4.420 nan 0.000 0.264 4 P C -0.938 176.479 177.300 0.196 0.000 1.193 4 P CA 0.119 63.295 63.100 0.126 0.000 0.763 4 P CB 0.513 32.269 31.700 0.092 0.000 0.810 5 D N 4.040 124.439 120.400 -0.001 0.000 2.382 5 D HA 0.160 4.801 4.640 0.002 0.000 0.240 5 D C -1.964 174.073 176.300 -0.437 0.000 1.146 5 D CA -0.888 52.945 54.000 -0.277 0.000 0.897 5 D CB -0.367 40.249 40.800 -0.307 0.000 1.197 5 D HN 0.268 nan 8.370 nan 0.000 0.432 6 P HA 0.184 nan 4.420 nan 0.000 0.276 6 P C -0.589 176.391 177.300 -0.534 0.000 1.230 6 P CA -0.474 62.043 63.100 -0.972 0.000 0.776 6 P CB 0.580 31.105 31.700 -1.958 0.000 0.888 7 M N 5.871 125.305 119.600 -0.276 0.000 2.314 7 M HA 0.337 4.818 4.480 0.002 0.000 0.342 7 M C -1.654 174.566 176.300 -0.134 0.000 1.171 7 M CA -2.583 52.616 55.300 -0.168 0.000 1.098 7 M CB 0.796 33.346 32.600 -0.084 0.000 1.559 7 M HN 0.169 nan 8.290 nan 0.000 0.459 8 P HA -0.198 nan 4.420 nan 0.000 0.217 8 P C 0.147 177.447 177.300 0.000 0.000 1.148 8 P CA 1.585 64.665 63.100 -0.034 0.000 0.834 8 P CB -0.219 31.474 31.700 -0.010 0.000 0.783 9 D N -2.072 118.329 120.400 0.001 0.000 2.347 9 D HA -0.121 4.520 4.640 0.002 0.000 0.215 9 D C 1.068 177.394 176.300 0.043 0.000 0.976 9 D CA 0.609 54.626 54.000 0.029 0.000 0.884 9 D CB -0.675 40.140 40.800 0.025 0.000 0.915 9 D HN 0.067 nan 8.370 nan 0.000 0.526 10 D N 0.017 120.432 120.400 0.024 0.000 2.349 10 D HA 0.108 4.749 4.640 0.002 0.000 0.215 10 D C 0.281 176.631 176.300 0.084 0.000 1.016 10 D CA 0.221 54.262 54.000 0.069 0.000 0.870 10 D CB 0.570 41.430 40.800 0.100 0.000 0.917 10 D HN 0.348 nan 8.370 nan 0.000 0.524 11 L N 0.666 121.920 121.223 0.051 0.000 2.317 11 L HA 0.310 4.652 4.340 0.002 0.000 0.281 11 L C 0.283 177.242 176.870 0.148 0.000 1.024 11 L CA -0.715 54.172 54.840 0.078 0.000 0.810 11 L CB 1.668 43.768 42.059 0.067 0.000 1.240 11 L HN -0.112 nan 8.230 nan 0.000 0.427 12 H N 2.295 121.469 119.070 0.173 0.000 2.815 12 H HA 0.148 4.705 4.556 0.002 0.000 0.350 12 H C -0.552 174.856 175.328 0.134 0.000 1.080 12 H CA -0.142 55.994 56.048 0.147 0.000 1.433 12 H CB 0.828 30.679 29.762 0.149 0.000 1.432 12 H HN 0.376 nan 8.280 nan 0.000 0.592 13 K N 1.469 122.021 120.400 0.252 0.000 2.235 13 K HA 0.079 4.400 4.320 0.002 0.000 0.266 13 K C 0.876 177.579 176.600 0.173 0.000 0.980 13 K CA -0.336 56.061 56.287 0.183 0.000 0.849 13 K CB 1.709 34.295 32.500 0.143 0.000 1.098 13 K HN 0.667 nan 8.250 nan 0.000 0.445 14 S N 0.835 116.635 115.700 0.168 0.000 2.419 14 S HA -0.192 4.279 4.470 0.002 0.000 0.233 14 S C 1.806 176.508 174.600 0.171 0.000 1.016 14 S CA 1.643 59.950 58.200 0.178 0.000 0.974 14 S CB -0.307 62.993 63.200 0.168 0.000 0.786 14 S HN 0.631 nan 8.310 nan 0.000 0.492 15 S N 1.493 117.268 115.700 0.125 0.000 2.447 15 S HA 0.016 4.487 4.470 0.002 0.000 0.233 15 S C 1.444 176.093 174.600 0.082 0.000 1.006 15 S CA 0.730 58.983 58.200 0.088 0.000 0.957 15 S CB -0.501 62.741 63.200 0.069 0.000 0.773 15 S HN 0.730 nan 8.310 nan 0.000 0.507 16 E N -0.075 120.191 120.200 0.110 0.000 2.479 16 E HA 0.227 4.578 4.350 0.002 0.000 0.193 16 E C -0.506 176.170 176.600 0.126 0.000 1.049 16 E CA -0.260 56.198 56.400 0.097 0.000 0.870 16 E CB 0.151 29.911 29.700 0.099 0.000 0.944 16 E HN 0.614 nan 8.360 nan 0.000 0.492 17 F N 1.704 121.651 119.950 -0.006 0.000 2.385 17 F HA 0.143 4.671 4.527 0.002 0.000 0.360 17 F C 0.919 176.703 175.800 -0.025 0.000 1.122 17 F CA -0.432 57.552 58.000 -0.027 0.000 1.090 17 F CB 1.099 40.067 39.000 -0.053 0.000 1.150 17 F HN -0.216 nan 8.300 nan 0.000 0.472 18 T N 1.617 115.771 114.554 -0.667 0.000 3.092 18 T HA 0.395 4.746 4.350 0.002 0.000 0.258 18 T C 0.941 175.227 174.700 -0.690 0.000 1.031 18 T CA 0.137 61.930 62.100 -0.513 0.000 0.925 18 T CB -0.263 68.452 68.868 -0.255 0.000 1.036 18 T HN 0.619 nan 8.240 nan 0.000 0.544 19 G N 1.116 109.084 108.800 -1.388 0.000 2.546 19 G HA2 0.466 4.427 3.960 0.002 0.000 0.239 19 G HA3 0.466 4.427 3.960 0.002 0.000 0.239 19 G C -0.650 173.936 174.900 -0.523 0.000 1.476 19 G CA -0.527 44.060 45.100 -0.854 0.000 1.064 19 G HN 0.296 nan 8.290 nan 0.000 0.561 20 T N 1.046 115.520 114.554 -0.133 0.000 2.753 20 T HA 0.195 4.546 4.350 0.002 0.000 0.297 20 T C 1.152 175.885 174.700 0.054 0.000 0.981 20 T CA -0.289 61.720 62.100 -0.151 0.000 0.956 20 T CB 1.331 70.016 68.868 -0.306 0.000 0.936 20 T HN 0.346 nan 8.240 nan 0.000 0.463 21 M N 3.471 123.101 119.600 0.051 0.000 2.374 21 M HA 0.109 4.590 4.480 0.002 0.000 0.264 21 M C 2.171 178.395 176.300 -0.128 0.000 1.067 21 M CA 1.251 56.545 55.300 -0.010 0.000 1.103 21 M CB -0.687 31.949 32.600 0.060 0.000 1.402 21 M HN 0.718 nan 8.290 nan 0.000 0.444 22 G N 0.129 108.820 108.800 -0.181 0.000 2.485 22 G HA2 -0.266 3.696 3.960 0.002 0.000 0.221 22 G HA3 -0.266 3.696 3.960 0.002 0.000 0.221 22 G C 1.394 176.319 174.900 0.041 0.000 1.115 22 G CA 1.068 46.146 45.100 -0.036 0.000 0.751 22 G HN 0.504 nan 8.290 nan 0.000 0.567 23 N N -0.159 118.540 118.700 -0.002 0.000 2.331 23 N HA -0.036 4.705 4.740 0.002 0.000 0.180 23 N C 1.985 177.579 175.510 0.139 0.000 1.019 23 N CA 1.134 54.268 53.050 0.139 0.000 0.881 23 N CB -0.181 38.466 38.487 0.267 0.000 0.972 23 N HN 0.394 nan 8.380 nan 0.000 0.435 24 M N 1.245 120.660 119.600 -0.309 0.000 2.248 24 M HA 0.030 4.512 4.480 0.002 0.000 0.265 24 M C 1.897 178.024 176.300 -0.288 0.000 1.079 24 M CA 1.431 56.383 55.300 -0.581 0.000 1.150 24 M CB -0.110 31.704 32.600 -1.311 0.000 1.366 24 M HN -0.139 nan 8.290 nan 0.000 0.433 25 K N -1.029 119.262 120.400 -0.182 0.000 2.074 25 K HA -0.272 4.049 4.320 0.002 0.000 0.209 25 K C 2.105 178.824 176.600 0.199 0.000 1.048 25 K CA 2.036 58.406 56.287 0.138 0.000 0.926 25 K CB -0.617 32.016 32.500 0.222 0.000 0.713 25 K HN 0.503 nan 8.250 nan 0.000 0.444 26 Y N 1.415 121.741 120.300 0.044 0.000 2.207 26 Y HA -0.197 4.354 4.550 0.002 0.000 0.287 26 Y C 1.589 177.367 175.900 -0.204 0.000 1.156 26 Y CA 1.615 59.702 58.100 -0.022 0.000 1.182 26 Y CB -0.137 38.313 38.460 -0.016 0.000 0.979 26 Y HN 0.042 nan 8.280 nan 0.000 0.521 27 L N -1.399 119.725 121.223 -0.166 0.000 2.362 27 L HA -0.179 4.163 4.340 0.002 0.000 0.219 27 L C 0.985 177.645 176.870 -0.349 0.000 1.134 27 L CA 1.209 55.841 54.840 -0.345 0.000 0.807 27 L CB -0.381 41.575 42.059 -0.172 0.000 0.927 27 L HN 0.300 nan 8.230 nan 0.000 0.447 28 Y N -2.776 117.623 120.300 0.166 0.000 2.448 28 Y HA 0.156 4.707 4.550 0.002 0.000 0.257 28 Y C 0.549 176.610 175.900 0.268 0.000 1.089 28 Y CA -0.894 57.382 58.100 0.293 0.000 1.245 28 Y CB 0.610 39.288 38.460 0.363 0.000 1.282 28 Y HN -0.075 nan 8.280 nan 0.000 0.529 29 D N 1.688 122.274 120.400 0.310 0.000 2.422 29 D HA 0.080 4.721 4.640 0.002 0.000 0.227 29 D C -0.325 176.110 176.300 0.225 0.000 1.190 29 D CA 0.215 54.368 54.000 0.255 0.000 0.905 29 D CB -0.042 40.884 40.800 0.210 0.000 1.034 29 D HN 0.186 nan 8.370 nan 0.000 0.507 30 D N 2.817 123.379 120.400 0.270 0.000 2.697 30 D HA -0.304 4.337 4.640 0.002 0.000 0.235 30 D C -1.383 175.049 176.300 0.221 0.000 1.167 30 D CA 1.032 55.192 54.000 0.268 0.000 0.656 30 D CB -1.417 39.489 40.800 0.178 0.000 1.025 30 D HN 0.630 nan 8.370 nan 0.000 0.419 31 H N 0.723 119.897 119.070 0.172 0.000 3.018 31 H HA 0.566 5.123 4.556 0.002 0.000 0.334 31 H C -1.209 174.191 175.328 0.121 0.000 0.983 31 H CA -0.505 55.526 56.048 -0.027 0.000 1.363 31 H CB 0.550 30.201 29.762 -0.186 0.000 1.668 31 H HN 0.178 nan 8.280 nan 0.000 0.513 32 Y N 1.355 121.387 120.300 -0.446 0.000 2.661 32 Y HA 0.434 4.985 4.550 0.002 0.000 0.339 32 Y C -2.187 173.449 175.900 -0.439 0.000 1.186 32 Y CA -1.401 56.414 58.100 -0.474 0.000 1.137 32 Y CB 0.015 38.166 38.460 -0.515 0.000 1.354 32 Y HN 0.316 nan 8.280 nan 0.000 0.469 33 V N 2.468 122.195 119.914 -0.312 0.000 2.546 33 V HA 0.665 4.786 4.120 0.002 0.000 0.284 33 V C -0.173 175.800 176.094 -0.202 0.000 1.050 33 V CA 0.052 62.218 62.300 -0.225 0.000 0.981 33 V CB 1.320 32.998 31.823 -0.241 0.000 0.990 33 V HN 0.786 nan 8.190 nan 0.000 0.474 34 S N 3.049 118.701 115.700 -0.080 0.000 2.572 34 S HA 0.856 5.327 4.470 0.002 0.000 0.274 34 S C -0.840 173.779 174.600 0.031 0.000 1.150 34 S CA 0.133 58.331 58.200 -0.003 0.000 0.944 34 S CB 1.506 64.801 63.200 0.158 0.000 1.071 34 S HN 1.273 nan 8.310 nan 0.000 0.479 35 A N 2.934 125.771 122.820 0.028 0.000 2.572 35 A HA 0.833 5.154 4.320 0.002 0.000 0.295 35 A C -0.769 176.840 177.584 0.042 0.000 1.072 35 A CA -0.649 51.401 52.037 0.022 0.000 0.691 35 A CB 1.883 20.872 19.000 -0.018 0.000 1.291 35 A HN 0.626 nan 8.150 nan 0.000 0.404 36 T N 1.191 115.773 114.554 0.047 0.000 2.841 36 T HA 0.566 4.917 4.350 0.002 0.000 0.283 36 T C -0.233 174.463 174.700 -0.007 0.000 1.000 36 T CA -0.368 61.775 62.100 0.071 0.000 0.977 36 T CB 1.041 69.961 68.868 0.086 0.000 0.979 36 T HN 0.813 nan 8.240 nan 0.000 0.446 37 K N 1.389 121.757 120.400 -0.053 0.000 3.393 37 K HA -0.113 4.208 4.320 0.002 0.000 0.272 37 K C -0.353 176.206 176.600 -0.069 0.000 1.004 37 K CA 0.084 56.237 56.287 -0.224 0.000 0.764 37 K CB -1.501 30.751 32.500 -0.412 0.000 1.373 37 K HN 0.519 nan 8.250 nan 0.000 0.458 38 V N -2.031 117.891 119.914 0.013 0.000 2.960 38 V HA 0.741 4.863 4.120 0.002 0.000 0.315 38 V C -0.246 175.977 176.094 0.214 0.000 1.087 38 V CA -0.925 61.437 62.300 0.104 0.000 0.982 38 V CB 2.143 34.047 31.823 0.133 0.000 1.039 38 V HN 0.281 nan 8.190 nan 0.000 0.437 39 K N 1.493 122.031 120.400 0.231 0.000 2.371 39 K HA 0.629 4.950 4.320 0.002 0.000 0.251 39 K C 0.053 176.661 176.600 0.014 0.000 0.934 39 K CA -0.269 56.132 56.287 0.190 0.000 0.798 39 K CB 2.123 34.668 32.500 0.075 0.000 1.204 39 K HN 1.194 nan 8.250 nan 0.000 0.427 40 S N 1.263 116.794 115.700 -0.281 0.000 2.568 40 S HA 0.052 4.523 4.470 0.002 0.000 0.282 40 S C 0.920 175.327 174.600 -0.323 0.000 1.338 40 S CA -0.227 57.524 58.200 -0.748 0.000 1.045 40 S CB 1.050 63.820 63.200 -0.718 0.000 0.873 40 S HN 0.532 nan 8.310 nan 0.000 0.516 41 V N -2.075 117.663 119.914 -0.292 0.000 3.635 41 V HA 0.456 4.577 4.120 0.002 0.000 0.266 41 V C 0.125 176.149 176.094 -0.117 0.000 1.316 41 V CA 0.437 62.651 62.300 -0.145 0.000 1.060 41 V CB -0.389 31.379 31.823 -0.093 0.000 0.820 41 V HN 0.850 nan 8.190 nan 0.000 0.447 42 D N -0.561 119.754 120.400 -0.142 0.000 2.713 42 D HA 0.514 5.156 4.640 0.002 0.000 0.306 42 D C -1.509 174.740 176.300 -0.086 0.000 1.299 42 D CA -0.453 53.497 54.000 -0.083 0.000 0.823 42 D CB 2.319 43.088 40.800 -0.052 0.000 1.353 42 D HN 0.300 nan 8.370 nan 0.000 0.447 43 K N 0.305 120.685 120.400 -0.034 0.000 2.512 43 K HA 0.382 4.703 4.320 0.002 0.000 0.263 43 K C -0.213 176.429 176.600 0.071 0.000 0.966 43 K CA -0.727 55.544 56.287 -0.026 0.000 0.851 43 K CB 2.513 34.976 32.500 -0.061 0.000 1.395 43 K HN 0.348 nan 8.250 nan 0.000 0.440 44 F N 1.326 121.198 119.950 -0.130 0.000 2.394 44 F HA 0.355 4.883 4.527 0.002 0.000 0.269 44 F C -0.160 175.567 175.800 -0.122 0.000 1.012 44 F CA -0.201 57.729 58.000 -0.117 0.000 1.138 44 F CB 0.474 39.356 39.000 -0.196 0.000 1.140 44 F HN 0.211 nan 8.300 nan 0.000 0.623 45 L N 0.254 121.078 121.223 -0.664 0.000 2.365 45 L HA 0.445 4.787 4.340 0.002 0.000 0.267 45 L C 1.587 178.240 176.870 -0.361 0.000 1.033 45 L CA -0.348 54.120 54.840 -0.621 0.000 0.802 45 L CB 1.165 42.790 42.059 -0.724 0.000 1.267 45 L HN 0.286 nan 8.230 nan 0.000 0.457 46 A N -0.099 122.603 122.820 -0.197 0.000 2.032 46 A HA -0.207 4.114 4.320 0.002 0.000 0.221 46 A C 1.650 179.202 177.584 -0.054 0.000 1.165 46 A CA 1.858 53.845 52.037 -0.084 0.000 0.645 46 A CB -0.897 18.095 19.000 -0.014 0.000 0.807 46 A HN 0.897 nan 8.150 nan 0.000 0.453 47 H N -0.825 118.201 119.070 -0.074 0.000 2.520 47 H HA 0.288 4.845 4.556 0.002 0.000 0.284 47 H C -0.783 174.531 175.328 -0.024 0.000 1.037 47 H CA 0.245 56.274 56.048 -0.033 0.000 1.168 47 H CB -0.393 29.355 29.762 -0.022 0.000 1.497 47 H HN 0.607 nan 8.280 nan 0.000 0.547 48 D N 0.591 120.755 120.400 -0.393 0.000 2.423 48 D HA 0.540 5.181 4.640 0.002 0.000 0.235 48 D C -0.657 175.567 176.300 -0.128 0.000 1.011 48 D CA -0.866 52.977 54.000 -0.263 0.000 0.963 48 D CB 2.016 42.584 40.800 -0.387 0.000 1.349 48 D HN 0.123 nan 8.370 nan 0.000 0.508 49 L N 0.316 121.499 121.223 -0.067 0.000 2.408 49 L HA 0.527 4.868 4.340 0.002 0.000 0.268 49 L C -0.726 176.093 176.870 -0.087 0.000 0.986 49 L CA -1.041 53.751 54.840 -0.080 0.000 0.820 49 L CB 1.968 44.023 42.059 -0.006 0.000 1.303 49 L HN 0.408 nan 8.230 nan 0.000 0.411 50 I N 1.907 122.364 120.570 -0.187 0.000 2.441 50 I HA 0.414 4.585 4.170 0.002 0.000 0.295 50 I C -1.139 174.799 176.117 -0.298 0.000 0.994 50 I CA -0.541 60.691 61.300 -0.114 0.000 1.144 50 I CB 1.590 39.570 38.000 -0.034 0.000 1.314 50 I HN 0.385 nan 8.210 nan 0.000 0.445 51 Y N 3.444 123.730 120.300 -0.024 0.000 2.485 51 Y HA 0.360 4.911 4.550 0.002 0.000 0.345 51 Y C 0.122 176.018 175.900 -0.007 0.000 0.998 51 Y CA -1.019 57.072 58.100 -0.016 0.000 1.059 51 Y CB 1.391 39.839 38.460 -0.020 0.000 1.234 51 Y HN 0.410 nan 8.280 nan 0.000 0.461 52 N N 3.434 122.223 118.700 0.147 0.000 2.482 52 N HA 0.348 5.089 4.740 0.002 0.000 0.242 52 N C -1.225 174.357 175.510 0.120 0.000 1.100 52 N CA 0.236 53.345 53.050 0.098 0.000 0.946 52 N CB 0.062 38.580 38.487 0.051 0.000 1.227 52 N HN 0.521 nan 8.380 nan 0.000 0.508 53 I N 0.598 121.253 120.570 0.141 0.000 2.499 53 I HA 0.209 4.380 4.170 0.002 0.000 0.288 53 I C -0.110 176.117 176.117 0.183 0.000 1.048 53 I CA -0.530 60.857 61.300 0.145 0.000 1.062 53 I CB 1.918 40.005 38.000 0.145 0.000 1.238 53 I HN 0.086 nan 8.210 nan 0.000 0.426 54 S N 3.241 118.969 115.700 0.048 0.000 2.525 54 S HA 0.219 4.690 4.470 0.002 0.000 0.290 54 S C -0.557 173.865 174.600 -0.296 0.000 1.152 54 S CA -0.485 57.644 58.200 -0.119 0.000 1.072 54 S CB 1.349 64.491 63.200 -0.096 0.000 1.027 54 S HN 0.562 nan 8.310 nan 0.000 0.500 55 D N 1.681 121.617 120.400 -0.772 0.000 2.487 55 D HA 0.046 4.687 4.640 0.002 0.000 0.243 55 D C 0.331 176.438 176.300 -0.320 0.000 1.154 55 D CA 0.418 53.941 54.000 -0.796 0.000 0.876 55 D CB 0.558 40.767 40.800 -0.985 0.000 1.161 55 D HN 0.215 nan 8.370 nan 0.000 0.478 56 K N 3.316 123.589 120.400 -0.212 0.000 2.387 56 K HA 0.089 4.410 4.320 0.002 0.000 0.203 56 K C 0.640 177.172 176.600 -0.114 0.000 1.030 56 K CA -0.062 56.148 56.287 -0.130 0.000 1.099 56 K CB 0.781 33.226 32.500 -0.092 0.000 0.863 56 K HN 0.251 nan 8.250 nan 0.000 0.529 57 K N -0.172 120.154 120.400 -0.124 0.000 2.324 57 K HA 0.338 4.660 4.320 0.002 0.000 0.222 57 K C 0.981 177.554 176.600 -0.045 0.000 1.107 57 K CA 0.463 56.705 56.287 -0.074 0.000 0.873 57 K CB 0.453 32.910 32.500 -0.073 0.000 1.270 57 K HN -0.119 nan 8.250 nan 0.000 0.456 58 L N -0.263 120.936 121.223 -0.041 0.000 2.793 58 L HA 0.422 4.764 4.340 0.002 0.000 0.242 58 L C -0.461 176.360 176.870 -0.080 0.000 1.315 58 L CA -0.778 54.045 54.840 -0.027 0.000 1.263 58 L CB 0.575 42.648 42.059 0.023 0.000 2.076 58 L HN -0.184 nan 8.230 nan 0.000 0.575 59 K N 0.466 120.831 120.400 -0.058 0.000 3.205 59 K HA 0.243 4.564 4.320 0.002 0.000 0.202 59 K C 0.176 176.747 176.600 -0.049 0.000 1.160 59 K CA -0.047 56.188 56.287 -0.087 0.000 0.995 59 K CB 0.220 32.690 32.500 -0.050 0.000 1.041 59 K HN 0.227 nan 8.250 nan 0.000 0.507 60 N N 0.441 119.119 118.700 -0.037 0.000 2.424 60 N HA 0.008 4.749 4.740 0.002 0.000 0.178 60 N C -0.459 175.216 175.510 0.277 0.000 1.060 60 N CA 0.577 53.709 53.050 0.136 0.000 0.901 60 N CB 0.248 38.872 38.487 0.228 0.000 0.979 60 N HN 0.408 nan 8.380 nan 0.000 0.451 61 Y N -2.490 117.884 120.300 0.123 0.000 2.624 61 Y HA 0.429 4.981 4.550 0.004 0.000 0.334 61 Y C -0.858 175.057 175.900 0.025 0.000 1.155 61 Y CA -1.353 56.798 58.100 0.085 0.000 1.046 61 Y CB 0.580 39.108 38.460 0.114 0.000 1.316 61 Y HN -0.164 nan 8.280 nan 0.000 0.457 62 D N -1.274 119.225 120.400 0.165 0.000 2.520 62 D HA 0.254 4.895 4.640 0.002 0.000 0.223 62 D C -0.652 175.729 176.300 0.136 0.000 1.186 62 D CA -0.215 53.841 54.000 0.092 0.000 0.821 62 D CB 0.698 41.505 40.800 0.011 0.000 1.072 62 D HN 0.420 nan 8.370 nan 0.000 0.518 63 K N 0.405 120.899 120.400 0.157 0.000 2.422 63 K HA 0.664 4.985 4.320 0.002 0.000 0.251 63 K C -1.516 175.107 176.600 0.038 0.000 0.933 63 K CA -1.046 55.286 56.287 0.075 0.000 0.798 63 K CB 3.467 35.945 32.500 -0.036 0.000 1.238 63 K HN -0.179 nan 8.250 nan 0.000 0.428 64 V N 2.379 122.303 119.914 0.017 0.000 2.531 64 V HA 0.302 4.423 4.120 0.002 0.000 0.301 64 V C -0.571 175.522 176.094 -0.003 0.000 1.034 64 V CA -0.899 61.344 62.300 -0.096 0.000 0.865 64 V CB 1.683 33.413 31.823 -0.155 0.000 0.995 64 V HN 0.649 nan 8.190 nan 0.000 0.424 65 K N 2.582 122.949 120.400 -0.055 0.000 2.234 65 K HA 0.508 4.829 4.320 0.002 0.000 0.277 65 K C -0.383 176.103 176.600 -0.191 0.000 1.038 65 K CA -0.139 56.095 56.287 -0.089 0.000 0.888 65 K CB 1.290 33.652 32.500 -0.230 0.000 1.091 65 K HN 0.734 nan 8.250 nan 0.000 0.467 66 T N 3.416 117.920 114.554 -0.083 0.000 2.771 66 T HA 0.212 4.563 4.350 0.002 0.000 0.281 66 T C -0.913 173.725 174.700 -0.103 0.000 0.982 66 T CA -0.590 61.443 62.100 -0.112 0.000 0.978 66 T CB 0.780 69.627 68.868 -0.034 0.000 0.930 66 T HN 0.649 nan 8.240 nan 0.000 0.447 67 E N 3.920 124.028 120.200 -0.153 0.000 2.197 67 E HA 0.444 4.796 4.350 0.002 0.000 0.281 67 E C -0.509 176.220 176.600 0.215 0.000 0.995 67 E CA -0.483 55.928 56.400 0.018 0.000 0.808 67 E CB 1.351 31.066 29.700 0.026 0.000 1.093 67 E HN 0.531 nan 8.360 nan 0.000 0.394 68 L N 2.760 124.134 121.223 0.251 0.000 2.331 68 L HA 0.211 4.553 4.340 0.002 0.000 0.268 68 L C 1.149 178.141 176.870 0.203 0.000 1.015 68 L CA -0.605 54.366 54.840 0.219 0.000 0.807 68 L CB 0.482 42.652 42.059 0.186 0.000 1.293 68 L HN 0.509 nan 8.230 nan 0.000 0.451 69 L N 1.265 122.554 121.223 0.109 0.000 2.042 69 L HA -0.124 4.217 4.340 0.002 0.000 0.210 69 L C 0.435 177.295 176.870 -0.016 0.000 1.076 69 L CA 1.849 56.702 54.840 0.021 0.000 0.749 69 L CB -0.576 41.484 42.059 0.001 0.000 0.893 69 L HN 1.006 nan 8.230 nan 0.000 0.432 70 N N -3.490 115.238 118.700 0.046 0.000 3.106 70 N HA 0.086 4.827 4.740 0.002 0.000 0.253 70 N C 0.143 175.707 175.510 0.091 0.000 1.506 70 N CA -0.103 52.970 53.050 0.038 0.000 0.876 70 N CB 0.085 38.568 38.487 -0.006 0.000 1.452 70 N HN 0.098 nan 8.380 nan 0.000 0.542 71 E N -1.097 119.144 120.200 0.069 0.000 2.204 71 E HA -0.144 4.207 4.350 0.002 0.000 0.194 71 E C -0.048 176.570 176.600 0.032 0.000 0.989 71 E CA 1.078 57.513 56.400 0.058 0.000 0.824 71 E CB -0.236 29.483 29.700 0.031 0.000 0.756 71 E HN 0.517 nan 8.360 nan 0.000 0.477 72 D N 0.769 121.179 120.400 0.017 0.000 2.149 72 D HA -0.099 4.542 4.640 0.002 0.000 0.201 72 D C 1.925 178.222 176.300 -0.004 0.000 0.972 72 D CA 0.604 54.602 54.000 -0.003 0.000 0.835 72 D CB -0.007 40.785 40.800 -0.014 0.000 0.966 72 D HN 0.196 nan 8.370 nan 0.000 0.476 73 L N 1.178 122.419 121.223 0.030 0.000 2.093 73 L HA -0.016 4.325 4.340 0.002 0.000 0.208 73 L C 2.198 179.142 176.870 0.123 0.000 1.085 73 L CA 1.305 56.184 54.840 0.066 0.000 0.755 73 L CB -0.779 41.345 42.059 0.109 0.000 0.904 73 L HN -0.089 nan 8.230 nan 0.000 0.435 74 A N -0.815 122.075 122.820 0.116 0.000 1.902 74 A HA -0.236 4.085 4.320 0.002 0.000 0.217 74 A C 2.349 179.979 177.584 0.076 0.000 1.181 74 A CA 1.853 53.963 52.037 0.123 0.000 0.623 74 A CB -0.467 18.576 19.000 0.071 0.000 0.818 74 A HN 0.456 nan 8.150 nan 0.000 0.443 75 K N -0.416 119.996 120.400 0.020 0.000 2.148 75 K HA -0.135 4.186 4.320 0.002 0.000 0.204 75 K C 2.123 178.687 176.600 -0.060 0.000 1.050 75 K CA 1.406 57.684 56.287 -0.015 0.000 0.942 75 K CB -0.111 32.374 32.500 -0.024 0.000 0.724 75 K HN 0.530 nan 8.250 nan 0.000 0.446 76 K N 0.153 120.474 120.400 -0.132 0.000 2.074 76 K HA -0.197 4.124 4.320 0.002 0.000 0.209 76 K C 1.191 177.550 176.600 -0.401 0.000 1.048 76 K CA 1.688 57.772 56.287 -0.338 0.000 0.926 76 K CB -0.010 32.164 32.500 -0.544 0.000 0.713 76 K HN 0.222 nan 8.250 nan 0.000 0.444 77 Y N -0.301 120.023 120.300 0.040 0.000 2.442 77 Y HA 0.138 4.689 4.550 0.002 0.000 0.250 77 Y C 1.971 177.911 175.900 0.068 0.000 1.113 77 Y CA -0.171 57.970 58.100 0.069 0.000 1.273 77 Y CB 0.368 38.890 38.460 0.104 0.000 1.138 77 Y HN -0.011 nan 8.280 nan 0.000 0.522 78 K N 0.779 121.259 120.400 0.134 0.000 2.034 78 K HA -0.219 4.102 4.320 0.002 0.000 0.214 78 K C 0.275 176.901 176.600 0.043 0.000 1.051 78 K CA 2.241 58.565 56.287 0.061 0.000 0.931 78 K CB -0.109 32.398 32.500 0.011 0.000 0.715 78 K HN 0.198 nan 8.250 nan 0.000 0.446 79 D N 0.741 121.167 120.400 0.044 0.000 2.427 79 D HA 0.071 4.713 4.640 0.002 0.000 0.224 79 D C -0.384 175.955 176.300 0.064 0.000 1.157 79 D CA 0.201 54.222 54.000 0.036 0.000 0.828 79 D CB 0.444 41.252 40.800 0.013 0.000 0.974 79 D HN 0.189 nan 8.370 nan 0.000 0.498 80 E N 0.438 120.707 120.200 0.115 0.000 2.242 80 E HA 0.254 4.605 4.350 0.002 0.000 0.275 80 E C -0.072 176.626 176.600 0.163 0.000 1.002 80 E CA -0.763 55.719 56.400 0.138 0.000 0.841 80 E CB 2.749 32.561 29.700 0.187 0.000 1.109 80 E HN -0.180 nan 8.360 nan 0.000 0.394 81 V N 3.325 123.320 119.914 0.135 0.000 2.427 81 V HA 0.149 4.270 4.120 0.002 0.000 0.268 81 V C 0.461 176.656 176.094 0.168 0.000 1.046 81 V CA -0.233 62.142 62.300 0.124 0.000 0.970 81 V CB 0.540 32.404 31.823 0.068 0.000 1.001 81 V HN 0.438 nan 8.190 nan 0.000 0.476 82 V N 2.050 122.056 119.914 0.152 0.000 3.126 82 V HA 0.787 4.908 4.120 0.002 0.000 0.314 82 V C -0.874 175.267 176.094 0.079 0.000 1.138 82 V CA -0.987 61.388 62.300 0.124 0.000 1.034 82 V CB 2.559 34.415 31.823 0.055 0.000 1.075 82 V HN 0.605 nan 8.190 nan 0.000 0.442 83 D N 0.326 120.767 120.400 0.069 0.000 2.299 83 D HA 0.766 5.407 4.640 0.002 0.000 0.243 83 D C -0.915 175.339 176.300 -0.076 0.000 0.982 83 D CA -0.193 53.837 54.000 0.050 0.000 0.924 83 D CB 2.248 43.142 40.800 0.158 0.000 1.238 83 D HN 0.559 nan 8.370 nan 0.000 0.484 84 V N 1.422 121.290 119.914 -0.077 0.000 2.709 84 V HA 0.421 4.542 4.120 0.002 0.000 0.308 84 V C -1.403 174.703 176.094 0.020 0.000 1.062 84 V CA -0.816 61.401 62.300 -0.139 0.000 0.901 84 V CB 2.046 33.683 31.823 -0.310 0.000 1.003 84 V HN 0.538 nan 8.190 nan 0.000 0.425 85 Y N 2.460 122.701 120.300 -0.098 0.000 2.358 85 Y HA 0.736 5.287 4.550 0.002 0.000 0.324 85 Y C 0.007 175.865 175.900 -0.070 0.000 1.123 85 Y CA 0.127 58.201 58.100 -0.043 0.000 1.067 85 Y CB 2.016 40.449 38.460 -0.044 0.000 1.230 85 Y HN 0.902 nan 8.280 nan 0.000 0.429 86 G N 1.706 110.454 108.800 -0.086 0.000 2.495 86 G HA2 0.370 4.332 3.960 0.002 0.000 0.294 86 G HA3 0.370 4.332 3.960 0.002 0.000 0.294 86 G C -1.842 173.023 174.900 -0.058 0.000 1.397 86 G CA -0.878 44.215 45.100 -0.011 0.000 0.790 86 G HN 0.523 nan 8.290 nan 0.000 0.486 87 S N 0.329 116.043 115.700 0.024 0.000 2.438 87 S HA 0.494 4.966 4.470 0.002 0.000 0.293 87 S C 0.180 174.849 174.600 0.115 0.000 1.141 87 S CA -0.809 57.436 58.200 0.074 0.000 1.080 87 S CB -0.032 63.227 63.200 0.099 0.000 0.978 87 S HN 0.802 nan 8.310 nan 0.000 0.479 88 N N 3.361 122.084 118.700 0.040 0.000 2.443 88 N HA 0.481 5.222 4.740 0.002 0.000 0.293 88 N C -0.957 174.662 175.510 0.181 0.000 1.159 88 N CA -0.482 52.529 53.050 -0.064 0.000 0.904 88 N CB 1.024 39.249 38.487 -0.436 0.000 1.214 88 N HN 0.661 nan 8.380 nan 0.000 0.513 89 Y N -3.067 117.141 120.300 -0.154 0.000 2.644 89 Y HA 0.552 5.104 4.550 0.002 0.000 0.338 89 Y C -0.695 175.048 175.900 -0.262 0.000 1.119 89 Y CA -1.057 57.025 58.100 -0.031 0.000 1.060 89 Y CB 0.940 39.454 38.460 0.090 0.000 1.294 89 Y HN 0.439 nan 8.280 nan 0.000 0.472 90 Y N -0.293 120.166 120.300 0.266 0.000 2.652 90 Y HA 0.329 4.880 4.550 0.002 0.000 0.274 90 Y C 0.305 176.370 175.900 0.276 0.000 1.148 90 Y CA -0.287 57.926 58.100 0.187 0.000 1.219 90 Y CB 0.619 39.214 38.460 0.225 0.000 1.337 90 Y HN 0.349 nan 8.280 nan 0.000 0.490 91 V N 3.432 123.624 119.914 0.464 0.000 2.485 91 V HA -0.022 4.099 4.120 0.002 0.000 0.287 91 V C 0.005 176.337 176.094 0.397 0.000 1.022 91 V CA 0.162 62.672 62.300 0.350 0.000 1.067 91 V CB -0.143 31.814 31.823 0.223 0.000 0.967 91 V HN 0.618 nan 8.190 nan 0.000 0.479 92 N N 1.739 120.660 118.700 0.369 0.000 2.747 92 N HA -0.184 4.558 4.740 0.002 0.000 0.249 92 N C -0.092 175.698 175.510 0.467 0.000 1.107 92 N CA 1.033 54.336 53.050 0.422 0.000 0.707 92 N CB -1.538 37.156 38.487 0.346 0.000 1.054 92 N HN 0.801 nan 8.380 nan 0.000 0.555 93 c N 2.564 121.366 118.600 0.336 0.000 2.289 93 c HA 0.526 5.097 4.570 0.002 0.000 0.340 93 c C 0.314 174.444 174.090 0.067 0.000 1.152 93 c CA -0.630 55.695 56.329 -0.007 0.000 1.650 93 c CB -1.887 40.542 42.510 -0.135 0.000 2.203 93 c HN 0.315 nan 8.230 nan 0.000 0.511 94 Y N 2.830 123.021 120.300 -0.181 0.000 2.562 94 Y HA 0.814 5.365 4.550 0.002 0.000 0.343 94 Y C -0.636 174.635 175.900 -1.047 0.000 1.025 94 Y CA -1.792 56.145 58.100 -0.272 0.000 1.082 94 Y CB 0.832 39.312 38.460 0.032 0.000 1.264 94 Y HN 0.388 nan 8.280 nan 0.000 0.478 95 F N 1.232 120.444 119.950 -1.230 0.000 2.837 95 F HA 0.397 4.925 4.527 0.002 0.000 0.328 95 F C 0.125 174.953 175.800 -1.620 0.000 1.173 95 F CA -0.095 56.699 58.000 -2.010 0.000 1.160 95 F CB 0.633 38.281 39.000 -2.254 0.000 1.115 95 F HN 0.717 nan 8.300 nan 0.000 0.512 96 S N -1.605 113.867 115.700 -0.380 0.000 2.727 96 S HA 0.324 4.796 4.470 0.002 0.000 0.278 96 S C 0.839 175.595 174.600 0.259 0.000 1.186 96 S CA 0.086 58.371 58.200 0.142 0.000 0.836 96 S CB 0.976 64.400 63.200 0.373 0.000 1.186 96 S HN -0.009 nan 8.310 nan 0.000 0.499 97 S N -0.287 115.546 115.700 0.221 0.000 2.481 97 S HA 0.127 4.598 4.470 0.002 0.000 0.231 97 S C 0.520 175.118 174.600 -0.004 0.000 0.996 97 S CA 0.528 58.779 58.200 0.084 0.000 0.942 97 S CB -0.595 62.659 63.200 0.089 0.000 0.768 97 S HN 0.675 nan 8.310 nan 0.000 0.520 98 K N 1.646 122.090 120.400 0.072 0.000 2.249 98 K HA 0.250 4.571 4.320 0.002 0.000 0.280 98 K C 0.016 176.660 176.600 0.073 0.000 1.033 98 K CA -0.071 56.255 56.287 0.065 0.000 0.946 98 K CB 0.914 33.473 32.500 0.097 0.000 1.005 98 K HN 0.038 nan 8.250 nan 0.000 0.469 99 D N 1.953 122.377 120.400 0.041 0.000 2.091 99 D HA -0.109 4.532 4.640 0.002 0.000 0.199 99 D C 0.318 176.741 176.300 0.203 0.000 0.980 99 D CA 1.360 55.397 54.000 0.063 0.000 0.831 99 D CB -0.024 40.803 40.800 0.045 0.000 0.987 99 D HN 0.458 nan 8.370 nan 0.000 0.460 100 N N 0.019 118.823 118.700 0.174 0.000 2.276 100 N HA 0.096 4.837 4.740 0.002 0.000 0.212 100 N C -0.647 174.988 175.510 0.208 0.000 1.127 100 N CA -0.068 53.095 53.050 0.188 0.000 0.834 100 N CB 0.631 39.191 38.487 0.121 0.000 1.014 100 N HN -0.019 nan 8.380 nan 0.000 0.491 101 V N 1.193 121.251 119.914 0.240 0.000 2.572 101 V HA -0.016 4.105 4.120 0.002 0.000 0.291 101 V C 0.119 176.353 176.094 0.233 0.000 1.039 101 V CA -0.764 61.622 62.300 0.143 0.000 1.055 101 V CB 0.320 32.170 31.823 0.045 0.000 0.969 101 V HN 0.328 nan 8.190 nan 0.000 0.482 102 W N 6.354 127.618 121.300 -0.060 0.000 2.304 102 W HA 0.383 5.043 4.660 0.001 0.000 0.313 102 W C -0.780 175.634 176.519 -0.176 0.000 1.323 102 W CA -1.611 55.733 57.345 -0.002 0.000 1.223 102 W CB 0.661 30.112 29.460 -0.015 0.000 1.237 102 W HN 0.580 nan 8.180 nan 0.000 0.535 103 W N 9.629 130.758 121.300 -0.286 0.000 2.351 103 W HA 0.313 4.974 4.660 0.001 0.000 0.320 103 W C -1.734 174.292 176.519 -0.823 0.000 0.947 103 W CA -2.119 54.947 57.345 -0.465 0.000 1.565 103 W CB 0.198 29.517 29.460 -0.234 0.000 1.409 103 W HN 0.164 nan 8.180 nan 0.000 0.399 104 P HA 0.076 nan 4.420 nan 0.000 0.266 104 P C 0.998 178.057 177.300 -0.402 0.000 1.195 104 P CA 1.112 63.531 63.100 -1.136 0.000 0.768 104 P CB 1.033 31.979 31.700 -1.256 0.000 0.838 105 G N 1.300 110.008 108.800 -0.153 0.000 2.179 105 G HA2 -0.236 3.725 3.960 0.002 0.000 0.260 105 G HA3 -0.236 3.725 3.960 0.002 0.000 0.260 105 G C -0.035 174.889 174.900 0.041 0.000 0.977 105 G CA 0.104 45.190 45.100 -0.024 0.000 0.641 105 G HN 0.604 nan 8.290 nan 0.000 0.533 106 K N -0.264 120.158 120.400 0.038 0.000 2.375 106 K HA 0.722 5.044 4.320 0.002 0.000 0.249 106 K C -0.580 176.075 176.600 0.092 0.000 0.942 106 K CA -0.413 55.873 56.287 -0.001 0.000 0.806 106 K CB 2.365 34.701 32.500 -0.273 0.000 1.227 106 K HN 0.089 nan 8.250 nan 0.000 0.430 107 T N 0.199 114.673 114.554 -0.132 0.000 2.865 107 T HA 0.546 4.897 4.350 0.002 0.000 0.294 107 T C -1.320 173.073 174.700 -0.511 0.000 1.119 107 T CA -0.422 61.397 62.100 -0.468 0.000 1.007 107 T CB 0.950 69.274 68.868 -0.906 0.000 1.225 107 T HN 0.684 nan 8.240 nan 0.000 0.515 108 c N 3.095 121.210 118.600 -0.808 0.000 2.707 108 c HA 0.939 5.510 4.570 0.002 0.000 0.313 108 c C -0.191 173.433 174.090 -0.776 0.000 1.209 108 c CA -0.692 55.113 56.329 -0.874 0.000 1.635 108 c CB 0.757 42.490 42.510 -1.295 0.000 2.206 108 c HN 1.047 nan 8.230 nan 0.000 0.485 109 M N 0.876 120.181 119.600 -0.492 0.000 3.331 109 M HA 0.687 5.168 4.480 0.002 0.000 0.281 109 M C -2.200 173.894 176.300 -0.343 0.000 1.338 109 M CA -0.725 54.450 55.300 -0.207 0.000 0.827 109 M CB 1.672 34.187 32.600 -0.142 0.000 1.674 109 M HN 0.538 nan 8.290 nan 0.000 0.477 110 Y N -0.095 120.269 120.300 0.106 0.000 2.499 110 Y HA 0.697 5.248 4.550 0.002 0.000 0.347 110 Y C 0.964 176.900 175.900 0.060 0.000 0.987 110 Y CA 0.418 58.574 58.100 0.092 0.000 1.044 110 Y CB 2.015 40.549 38.460 0.122 0.000 1.245 110 Y HN 1.128 nan 8.280 nan 0.000 0.461 111 G N 1.401 110.312 108.800 0.185 0.000 2.634 111 G HA2 -0.024 3.937 3.960 0.002 0.000 0.309 111 G HA3 -0.024 3.937 3.960 0.002 0.000 0.309 111 G C 1.030 175.913 174.900 -0.029 0.000 1.265 111 G CA 0.639 45.783 45.100 0.073 0.000 0.998 111 G HN 2.053 nan 8.290 nan 0.000 0.551 112 G N -2.296 106.469 108.800 -0.058 0.000 2.148 112 G HA2 -0.050 3.912 3.960 0.002 0.000 0.254 112 G HA3 -0.050 3.912 3.960 0.002 0.000 0.254 112 G C 0.255 175.066 174.900 -0.148 0.000 0.981 112 G CA 0.875 45.928 45.100 -0.080 0.000 0.670 112 G HN 1.506 nan 8.290 nan 0.000 0.528 113 I N 1.702 122.112 120.570 -0.266 0.000 2.404 113 I HA 0.625 4.797 4.170 0.002 0.000 0.293 113 I C 0.544 176.397 176.117 -0.440 0.000 0.992 113 I CA -0.342 60.696 61.300 -0.436 0.000 1.149 113 I CB 1.172 38.707 38.000 -0.775 0.000 1.315 113 I HN 0.308 nan 8.210 nan 0.000 0.446 114 T N 2.809 117.213 114.554 -0.249 0.000 2.912 114 T HA 0.472 4.823 4.350 0.002 0.000 0.299 114 T C -0.229 174.484 174.700 0.021 0.000 1.052 114 T CA -1.142 60.903 62.100 -0.091 0.000 0.996 114 T CB 2.138 70.964 68.868 -0.070 0.000 1.070 114 T HN 0.270 nan 8.240 nan 0.000 0.465 115 K N 1.869 122.354 120.400 0.140 0.000 2.527 115 K HA 0.005 4.326 4.320 0.002 0.000 0.278 115 K C 0.930 177.584 176.600 0.090 0.000 0.981 115 K CA 0.207 56.583 56.287 0.148 0.000 1.009 115 K CB 0.443 33.020 32.500 0.128 0.000 0.895 115 K HN 0.979 nan 8.250 nan 0.000 0.493 116 H N 2.031 121.138 119.070 0.061 0.000 2.329 116 H HA 0.014 4.571 4.556 0.002 0.000 0.306 116 H C -0.326 175.051 175.328 0.081 0.000 1.062 116 H CA 0.995 57.100 56.048 0.095 0.000 1.364 116 H CB 0.370 30.205 29.762 0.122 0.000 1.409 116 H HN 0.632 nan 8.280 nan 0.000 0.519 117 E N -0.029 120.249 120.200 0.130 0.000 2.417 117 E HA 0.187 4.538 4.350 0.002 0.000 0.261 117 E C 0.774 177.347 176.600 -0.046 0.000 1.000 117 E CA 0.620 57.057 56.400 0.063 0.000 0.919 117 E CB 0.410 30.178 29.700 0.115 0.000 0.955 117 E HN 0.756 nan 8.360 nan 0.000 0.455 118 G N 3.702 112.456 108.800 -0.076 0.000 2.184 118 G HA2 -0.348 3.614 3.960 0.002 0.000 0.264 118 G HA3 -0.348 3.614 3.960 0.002 0.000 0.264 118 G C 0.740 175.519 174.900 -0.202 0.000 0.975 118 G CA 0.454 45.493 45.100 -0.102 0.000 0.642 118 G HN 0.579 nan 8.290 nan 0.000 0.536 119 N N 0.247 118.755 118.700 -0.322 0.000 2.235 119 N HA 0.169 4.910 4.740 0.002 0.000 0.209 119 N C 0.340 175.361 175.510 -0.815 0.000 1.122 119 N CA -0.029 52.713 53.050 -0.514 0.000 0.845 119 N CB 0.125 38.313 38.487 -0.498 0.000 1.004 119 N HN 0.587 nan 8.380 nan 0.000 0.499 120 H N -0.987 117.879 119.070 -0.339 0.000 2.731 120 H HA 0.247 4.804 4.556 0.003 0.000 0.368 120 H C -0.517 174.610 175.328 -0.336 0.000 1.168 120 H CA -0.596 55.263 56.048 -0.314 0.000 1.181 120 H CB 0.840 30.499 29.762 -0.172 0.000 1.743 120 H HN -0.084 nan 8.280 nan 0.000 0.547 121 F N 0.312 120.322 119.950 0.100 0.000 2.382 121 F HA 0.032 4.560 4.527 0.002 0.000 0.331 121 F C 1.126 176.952 175.800 0.043 0.000 1.121 121 F CA -0.400 57.627 58.000 0.045 0.000 1.183 121 F CB 0.555 39.574 39.000 0.032 0.000 1.207 121 F HN 0.488 nan 8.300 nan 0.000 0.555 122 D N 0.673 121.205 120.400 0.219 0.000 2.370 122 D HA -0.027 4.614 4.640 0.002 0.000 0.256 122 D C 0.100 176.458 176.300 0.097 0.000 1.197 122 D CA 0.872 54.943 54.000 0.117 0.000 0.922 122 D CB -0.428 40.428 40.800 0.094 0.000 0.911 122 D HN 0.505 nan 8.370 nan 0.000 0.517 123 N N -1.673 117.094 118.700 0.112 0.000 2.194 123 N HA 0.169 4.910 4.740 0.002 0.000 0.233 123 N C 0.756 176.309 175.510 0.071 0.000 1.392 123 N CA 0.269 53.363 53.050 0.075 0.000 0.790 123 N CB 1.058 39.579 38.487 0.057 0.000 1.291 123 N HN 0.042 nan 8.380 nan 0.000 0.518 124 G N 0.337 109.192 108.800 0.092 0.000 2.189 124 G HA2 -0.348 3.614 3.960 0.002 0.000 0.267 124 G HA3 -0.348 3.614 3.960 0.002 0.000 0.267 124 G C 0.017 174.974 174.900 0.096 0.000 0.975 124 G CA 0.288 45.434 45.100 0.077 0.000 0.644 124 G HN 0.351 nan 8.290 nan 0.000 0.537 125 N N -0.023 118.740 118.700 0.105 0.000 2.305 125 N HA 0.400 5.141 4.740 0.002 0.000 0.232 125 N C 0.688 176.222 175.510 0.040 0.000 1.274 125 N CA 0.350 53.430 53.050 0.049 0.000 0.870 125 N CB 0.358 38.850 38.487 0.009 0.000 1.105 125 N HN 0.434 nan 8.380 nan 0.000 0.436 126 L N 0.585 121.772 121.223 -0.060 0.000 2.331 126 L HA 0.382 4.723 4.340 0.002 0.000 0.275 126 L C 0.244 176.938 176.870 -0.292 0.000 1.022 126 L CA -0.960 53.825 54.840 -0.092 0.000 0.812 126 L CB 1.471 43.509 42.059 -0.035 0.000 1.257 126 L HN 0.406 nan 8.230 nan 0.000 0.435 127 Q N 2.336 121.938 119.800 -0.329 0.000 2.307 127 Q HA 0.318 4.660 4.340 0.002 0.000 0.262 127 Q C -1.047 174.848 176.000 -0.175 0.000 0.961 127 Q CA -0.371 55.193 55.803 -0.397 0.000 0.882 127 Q CB 1.177 29.638 28.738 -0.461 0.000 1.264 127 Q HN 0.413 nan 8.270 nan 0.000 0.446 128 N N 2.505 121.109 118.700 -0.159 0.000 2.518 128 N HA 0.365 5.106 4.740 0.002 0.000 0.283 128 N C -1.214 174.231 175.510 -0.108 0.000 1.119 128 N CA -0.172 52.808 53.050 -0.116 0.000 0.983 128 N CB 1.568 39.990 38.487 -0.109 0.000 1.139 128 N HN 0.363 nan 8.380 nan 0.000 0.465 129 V N 2.691 122.535 119.914 -0.116 0.000 2.443 129 V HA 0.210 4.331 4.120 0.002 0.000 0.293 129 V C -0.096 175.873 176.094 -0.207 0.000 1.021 129 V CA -0.897 61.329 62.300 -0.122 0.000 0.848 129 V CB 1.820 33.596 31.823 -0.078 0.000 0.998 129 V HN 0.460 nan 8.190 nan 0.000 0.424 130 L N 6.766 127.862 121.223 -0.212 0.000 2.410 130 L HA 0.491 4.832 4.340 0.002 0.000 0.273 130 L C -0.277 176.355 176.870 -0.398 0.000 1.152 130 L CA 0.665 55.330 54.840 -0.292 0.000 0.855 130 L CB 1.203 43.136 42.059 -0.210 0.000 1.129 130 L HN 0.460 nan 8.230 nan 0.000 0.463 131 V N 6.357 125.889 119.914 -0.637 0.000 2.378 131 V HA 0.510 4.631 4.120 0.002 0.000 0.288 131 V C 0.076 175.819 176.094 -0.586 0.000 1.016 131 V CA -0.681 61.184 62.300 -0.724 0.000 0.840 131 V CB 1.318 32.385 31.823 -1.261 0.000 0.994 131 V HN 0.694 nan 8.190 nan 0.000 0.431 132 R N 3.309 123.577 120.500 -0.386 0.000 2.265 132 R HA 0.675 5.016 4.340 0.002 0.000 0.319 132 R C -1.054 175.017 176.300 -0.382 0.000 1.006 132 R CA -0.517 55.369 56.100 -0.357 0.000 0.880 132 R CB 1.928 32.061 30.300 -0.279 0.000 1.077 132 R HN 0.525 nan 8.270 nan 0.000 0.454 133 V N 4.530 124.201 119.914 -0.405 0.000 2.435 133 V HA 0.328 4.449 4.120 0.002 0.000 0.290 133 V C -0.887 174.903 176.094 -0.506 0.000 1.030 133 V CA -0.767 61.340 62.300 -0.321 0.000 0.881 133 V CB 1.061 32.814 31.823 -0.117 0.000 0.983 133 V HN 0.582 nan 8.190 nan 0.000 0.445 134 Y N 2.155 122.248 120.300 -0.346 0.000 2.364 134 Y HA 0.540 5.091 4.550 0.002 0.000 0.340 134 Y C 0.383 176.171 175.900 -0.187 0.000 0.975 134 Y CA -0.814 57.133 58.100 -0.256 0.000 1.089 134 Y CB 1.657 39.929 38.460 -0.314 0.000 1.192 134 Y HN 0.598 nan 8.280 nan 0.000 0.454 135 E N 3.428 123.641 120.200 0.023 0.000 2.155 135 E HA 0.250 4.602 4.350 0.002 0.000 0.264 135 E C -0.734 175.917 176.600 0.084 0.000 0.886 135 E CA -0.733 55.695 56.400 0.047 0.000 0.752 135 E CB 0.782 30.531 29.700 0.082 0.000 1.133 135 E HN 0.584 nan 8.360 nan 0.000 0.414 136 N N 3.857 122.612 118.700 0.091 0.000 2.725 136 N HA -0.243 4.498 4.740 0.002 0.000 0.251 136 N C -0.511 175.052 175.510 0.087 0.000 1.031 136 N CA 1.274 54.374 53.050 0.083 0.000 0.720 136 N CB -0.785 37.747 38.487 0.075 0.000 0.930 136 N HN 0.812 nan 8.380 nan 0.000 0.543 137 K N -2.976 117.496 120.400 0.119 0.000 3.547 137 K HA -0.251 4.071 4.320 0.002 0.000 0.309 137 K C -0.205 176.528 176.600 0.222 0.000 1.324 137 K CA 1.287 57.659 56.287 0.142 0.000 0.988 137 K CB -0.699 31.841 32.500 0.067 0.000 1.261 137 K HN 0.466 nan 8.250 nan 0.000 0.444 138 R N 1.437 122.043 120.500 0.177 0.000 2.338 138 R HA 0.206 4.547 4.340 0.002 0.000 0.317 138 R C -0.087 176.206 176.300 -0.012 0.000 0.968 138 R CA -0.496 55.668 56.100 0.107 0.000 0.849 138 R CB 1.024 31.351 30.300 0.044 0.000 1.128 138 R HN 0.159 nan 8.270 nan 0.000 0.448 139 N N 2.295 120.892 118.700 -0.171 0.000 2.406 139 N HA -0.047 4.695 4.740 0.002 0.000 0.269 139 N C 0.367 175.717 175.510 -0.266 0.000 1.210 139 N CA -0.086 52.646 53.050 -0.530 0.000 0.966 139 N CB 0.701 38.781 38.487 -0.678 0.000 1.293 139 N HN 0.639 nan 8.380 nan 0.000 0.491 140 T N 1.242 115.672 114.554 -0.208 0.000 3.037 140 T HA 0.209 4.560 4.350 0.002 0.000 0.252 140 T C 0.786 175.437 174.700 -0.083 0.000 1.073 140 T CA 0.028 62.067 62.100 -0.102 0.000 1.091 140 T CB 0.388 69.227 68.868 -0.050 0.000 0.935 140 T HN 0.441 nan 8.240 nan 0.000 0.488 141 I N 0.689 121.194 120.570 -0.109 0.000 2.775 141 I HA 0.566 4.737 4.170 0.002 0.000 0.295 141 I C -1.925 174.175 176.117 -0.029 0.000 1.287 141 I CA -0.702 60.584 61.300 -0.022 0.000 1.029 141 I CB 2.245 40.275 38.000 0.051 0.000 1.282 141 I HN 0.059 nan 8.210 nan 0.000 0.426 142 S N 6.395 122.111 115.700 0.026 0.000 2.549 142 S HA 0.856 5.327 4.470 0.002 0.000 0.280 142 S C -1.136 173.523 174.600 0.098 0.000 1.109 142 S CA -0.520 57.663 58.200 -0.028 0.000 0.905 142 S CB 2.019 65.132 63.200 -0.144 0.000 1.081 142 S HN 0.593 nan 8.310 nan 0.000 0.477 143 F N -0.715 119.080 119.950 -0.258 0.000 2.779 143 F HA 0.844 5.373 4.527 0.002 0.000 0.316 143 F C -1.333 174.254 175.800 -0.354 0.000 1.164 143 F CA -1.277 56.504 58.000 -0.365 0.000 0.924 143 F CB 0.808 39.345 39.000 -0.772 0.000 1.348 143 F HN 0.331 nan 8.300 nan 0.000 0.467 144 E N 1.222 121.276 120.200 -0.243 0.000 2.207 144 E HA 0.611 4.962 4.350 0.002 0.000 0.270 144 E C -0.805 175.698 176.600 -0.161 0.000 0.927 144 E CA -1.004 55.236 56.400 -0.266 0.000 0.799 144 E CB 2.267 31.878 29.700 -0.148 0.000 1.172 144 E HN 0.728 nan 8.360 nan 0.000 0.404 145 V N -0.598 119.212 119.914 -0.173 0.000 2.975 145 V HA 0.582 4.704 4.120 0.002 0.000 0.318 145 V C -0.481 175.578 176.094 -0.058 0.000 1.077 145 V CA -0.858 61.412 62.300 -0.050 0.000 1.000 145 V CB 1.527 33.338 31.823 -0.020 0.000 1.066 145 V HN 0.561 nan 8.190 nan 0.000 0.452 146 Q N 0.622 120.403 119.800 -0.031 0.000 2.377 146 Q HA 0.699 5.040 4.340 0.002 0.000 0.271 146 Q C -0.888 175.090 176.000 -0.037 0.000 1.077 146 Q CA -0.525 55.256 55.803 -0.036 0.000 0.820 146 Q CB 2.371 31.099 28.738 -0.017 0.000 1.347 146 Q HN 0.953 nan 8.270 nan 0.000 0.444 147 T N -0.350 114.196 114.554 -0.015 0.000 2.916 147 T HA 0.157 4.509 4.350 0.002 0.000 0.305 147 T C -0.345 174.431 174.700 0.126 0.000 1.119 147 T CA -0.631 61.480 62.100 0.018 0.000 1.008 147 T CB 1.037 69.900 68.868 -0.008 0.000 1.129 147 T HN 0.705 nan 8.240 nan 0.000 0.480 148 D N 2.335 122.839 120.400 0.172 0.000 2.363 148 D HA 0.053 4.695 4.640 0.002 0.000 0.220 148 D C 0.171 176.695 176.300 0.373 0.000 0.994 148 D CA 0.488 54.682 54.000 0.323 0.000 0.890 148 D CB 0.118 41.095 40.800 0.296 0.000 0.906 148 D HN 0.410 nan 8.370 nan 0.000 0.530 149 K N 0.569 121.080 120.400 0.184 0.000 2.185 149 K HA 0.285 4.606 4.320 0.002 0.000 0.269 149 K C 0.833 177.367 176.600 -0.111 0.000 0.987 149 K CA -0.621 55.608 56.287 -0.097 0.000 0.865 149 K CB 2.232 34.666 32.500 -0.110 0.000 1.090 149 K HN -0.197 nan 8.250 nan 0.000 0.450 150 K N 0.540 120.661 120.400 -0.465 0.000 2.001 150 K HA -0.063 4.258 4.320 0.002 0.000 0.208 150 K C 0.910 177.431 176.600 -0.131 0.000 1.048 150 K CA 0.934 56.985 56.287 -0.393 0.000 0.932 150 K CB 0.088 32.272 32.500 -0.527 0.000 0.715 150 K HN 0.349 nan 8.250 nan 0.000 0.437 151 S N 1.216 116.825 115.700 -0.150 0.000 2.422 151 S HA 0.311 4.782 4.470 0.002 0.000 0.308 151 S C -0.967 173.589 174.600 -0.073 0.000 1.097 151 S CA -0.724 57.429 58.200 -0.078 0.000 1.099 151 S CB 0.998 64.155 63.200 -0.072 0.000 0.976 151 S HN 0.053 nan 8.310 nan 0.000 0.471 152 V N 5.470 125.362 119.914 -0.037 0.000 2.769 152 V HA 0.718 4.839 4.120 0.002 0.000 0.312 152 V C 0.207 176.277 176.094 -0.041 0.000 1.061 152 V CA -0.532 61.740 62.300 -0.046 0.000 0.931 152 V CB 2.186 33.991 31.823 -0.029 0.000 1.010 152 V HN 1.036 nan 8.190 nan 0.000 0.433 153 T N 3.705 118.224 114.554 -0.060 0.000 2.919 153 T HA 0.417 4.768 4.350 0.002 0.000 0.302 153 T C 1.337 176.005 174.700 -0.052 0.000 1.031 153 T CA 0.229 62.295 62.100 -0.056 0.000 1.127 153 T CB 1.357 70.186 68.868 -0.065 0.000 0.952 153 T HN 1.320 nan 8.240 nan 0.000 0.540 154 A N 1.614 124.390 122.820 -0.074 0.000 1.948 154 A HA -0.188 4.133 4.320 0.002 0.000 0.220 154 A C 2.415 180.036 177.584 0.063 0.000 1.177 154 A CA 2.034 53.958 52.037 -0.188 0.000 0.636 154 A CB -1.102 17.728 19.000 -0.284 0.000 0.815 154 A HN 1.014 nan 8.150 nan 0.000 0.449 155 Q N -0.409 119.374 119.800 -0.029 0.000 2.045 155 Q HA -0.288 4.053 4.340 0.002 0.000 0.206 155 Q C 2.122 178.067 176.000 -0.092 0.000 0.991 155 Q CA 2.198 57.803 55.803 -0.330 0.000 0.851 155 Q CB -0.252 28.074 28.738 -0.685 0.000 0.911 155 Q HN 0.813 nan 8.270 nan 0.000 0.418 156 E N -0.067 120.089 120.200 -0.074 0.000 2.058 156 E HA -0.221 4.130 4.350 0.002 0.000 0.194 156 E C 2.096 178.627 176.600 -0.114 0.000 0.997 156 E CA 1.413 57.688 56.400 -0.207 0.000 0.801 156 E CB -0.178 29.246 29.700 -0.459 0.000 0.746 156 E HN 0.469 nan 8.360 nan 0.000 0.450 157 L N 0.706 121.951 121.223 0.037 0.000 2.056 157 L HA -0.169 4.172 4.340 0.002 0.000 0.207 157 L C 2.535 179.568 176.870 0.272 0.000 1.078 157 L CA 1.290 56.224 54.840 0.157 0.000 0.749 157 L CB -0.544 41.703 42.059 0.312 0.000 0.901 157 L HN 0.251 nan 8.230 nan 0.000 0.433 158 D N 0.695 121.361 120.400 0.443 0.000 2.104 158 D HA -0.197 4.444 4.640 0.002 0.000 0.194 158 D C 2.027 178.577 176.300 0.416 0.000 0.994 158 D CA 1.455 55.755 54.000 0.498 0.000 0.830 158 D CB 0.066 41.302 40.800 0.727 0.000 0.959 158 D HN 0.067 nan 8.370 nan 0.000 0.452 159 I N 0.999 121.835 120.570 0.443 0.000 2.163 159 I HA -0.207 3.965 4.170 0.002 0.000 0.243 159 I C 2.416 178.785 176.117 0.420 0.000 1.085 159 I CA 1.225 62.867 61.300 0.571 0.000 1.347 159 I CB -0.503 37.808 38.000 0.518 0.000 1.044 159 I HN 0.014 nan 8.210 nan 0.000 0.408 160 K N 0.231 120.791 120.400 0.267 0.000 2.057 160 K HA -0.132 4.189 4.320 0.002 0.000 0.207 160 K C 2.218 179.001 176.600 0.305 0.000 1.049 160 K CA 1.561 57.980 56.287 0.219 0.000 0.931 160 K CB -0.371 32.179 32.500 0.083 0.000 0.714 160 K HN 0.350 nan 8.250 nan 0.000 0.440 161 A N 1.621 124.619 122.820 0.295 0.000 1.877 161 A HA -0.171 4.150 4.320 0.002 0.000 0.216 161 A C 2.057 179.850 177.584 0.348 0.000 1.186 161 A CA 1.330 53.600 52.037 0.389 0.000 0.620 161 A CB -0.365 18.758 19.000 0.205 0.000 0.822 161 A HN 0.196 nan 8.150 nan 0.000 0.443 162 R N -0.777 119.870 120.500 0.244 0.000 2.092 162 R HA -0.129 4.212 4.340 0.002 0.000 0.231 162 R C 2.183 178.616 176.300 0.221 0.000 1.119 162 R CA 1.388 57.574 56.100 0.143 0.000 0.970 162 R CB -0.493 29.771 30.300 -0.061 0.000 0.864 162 R HN 0.655 nan 8.270 nan 0.000 0.440 163 N N 0.888 119.779 118.700 0.318 0.000 2.069 163 N HA -0.219 4.522 4.740 0.002 0.000 0.191 163 N C 1.509 177.125 175.510 0.177 0.000 1.031 163 N CA 1.351 54.573 53.050 0.287 0.000 0.852 163 N CB -0.275 38.404 38.487 0.320 0.000 1.018 163 N HN 0.116 nan 8.380 nan 0.000 0.423 164 F N 0.160 120.118 119.950 0.013 0.000 2.095 164 F HA -0.097 4.431 4.527 0.002 0.000 0.298 164 F C 1.840 177.484 175.800 -0.259 0.000 1.104 164 F CA 0.986 58.869 58.000 -0.196 0.000 1.232 164 F CB -0.216 38.511 39.000 -0.456 0.000 0.987 164 F HN 0.081 nan 8.300 nan 0.000 0.475 165 L N 0.146 121.367 121.223 -0.004 0.000 2.141 165 L HA -0.193 4.148 4.340 0.002 0.000 0.209 165 L C 2.312 179.127 176.870 -0.092 0.000 1.094 165 L CA 1.069 55.866 54.840 -0.071 0.000 0.763 165 L CB -1.287 40.761 42.059 -0.018 0.000 0.908 165 L HN 0.192 nan 8.230 nan 0.000 0.437 166 I N -0.104 120.442 120.570 -0.040 0.000 2.179 166 I HA -0.285 3.886 4.170 0.002 0.000 0.242 166 I C 2.144 178.236 176.117 -0.042 0.000 1.088 166 I CA 1.141 62.443 61.300 0.002 0.000 1.357 166 I CB -1.087 36.989 38.000 0.127 0.000 1.051 166 I HN 0.343 nan 8.210 nan 0.000 0.409 167 N N 0.874 119.506 118.700 -0.115 0.000 2.171 167 N HA -0.123 4.618 4.740 0.002 0.000 0.184 167 N C 1.685 177.054 175.510 -0.235 0.000 1.021 167 N CA 1.064 54.012 53.050 -0.171 0.000 0.854 167 N CB -0.039 38.303 38.487 -0.241 0.000 0.994 167 N HN 0.310 nan 8.380 nan 0.000 0.426 168 K N 0.325 120.514 120.400 -0.351 0.000 2.334 168 K HA 0.174 4.495 4.320 0.002 0.000 0.195 168 K C 0.634 177.143 176.600 -0.151 0.000 1.045 168 K CA 0.479 56.575 56.287 -0.319 0.000 1.004 168 K CB 0.698 32.885 32.500 -0.522 0.000 0.837 168 K HN 0.055 nan 8.250 nan 0.000 0.510 169 K N 0.579 120.922 120.400 -0.095 0.000 2.533 169 K HA 0.147 4.468 4.320 0.002 0.000 0.202 169 K C -0.433 176.201 176.600 0.057 0.000 1.096 169 K CA -0.199 56.095 56.287 0.012 0.000 1.056 169 K CB 0.666 33.203 32.500 0.062 0.000 0.890 169 K HN -0.040 nan 8.250 nan 0.000 0.552 170 N N 1.832 120.534 118.700 0.003 0.000 2.716 170 N HA -0.210 4.531 4.740 0.002 0.000 0.250 170 N C 0.954 176.487 175.510 0.039 0.000 1.033 170 N CA 0.511 53.572 53.050 0.018 0.000 0.727 170 N CB -1.319 37.167 38.487 -0.002 0.000 0.950 170 N HN 0.217 nan 8.380 nan 0.000 0.541 171 L N -0.688 120.528 121.223 -0.012 0.000 2.051 171 L HA -0.131 4.210 4.340 0.002 0.000 0.214 171 L C 0.242 176.925 176.870 -0.310 0.000 1.076 171 L CA 1.883 56.630 54.840 -0.155 0.000 0.758 171 L CB -0.122 41.674 42.059 -0.439 0.000 0.890 171 L HN 0.333 nan 8.230 nan 0.000 0.433 172 Y N -0.842 119.522 120.300 0.106 0.000 2.425 172 Y HA 0.587 5.138 4.550 0.002 0.000 0.344 172 Y C 0.195 176.145 175.900 0.085 0.000 0.969 172 Y CA -1.152 56.993 58.100 0.075 0.000 1.052 172 Y CB 1.356 39.848 38.460 0.053 0.000 1.215 172 Y HN 0.016 nan 8.280 nan 0.000 0.451 173 E N 1.057 121.400 120.200 0.240 0.000 2.370 173 E HA 0.231 4.583 4.350 0.002 0.000 0.259 173 E C -0.075 176.656 176.600 0.218 0.000 0.947 173 E CA -0.862 55.659 56.400 0.202 0.000 0.809 173 E CB 1.522 31.310 29.700 0.147 0.000 1.300 173 E HN 0.609 nan 8.360 nan 0.000 0.419 174 F N 1.564 121.573 119.950 0.099 0.000 2.095 174 F HA -0.221 4.307 4.527 0.003 0.000 0.298 174 F C 1.935 177.788 175.800 0.089 0.000 1.104 174 F CA 2.173 60.227 58.000 0.091 0.000 1.232 174 F CB -0.044 38.998 39.000 0.070 0.000 0.987 174 F HN 0.402 nan 8.300 nan 0.000 0.475 175 N N -1.085 117.669 118.700 0.091 0.000 2.182 175 N HA 0.004 4.745 4.740 0.002 0.000 0.186 175 N C 0.849 176.365 175.510 0.010 0.000 1.036 175 N CA 1.137 54.173 53.050 -0.023 0.000 0.850 175 N CB 0.118 38.651 38.487 0.076 0.000 1.010 175 N HN 0.324 nan 8.380 nan 0.000 0.432 176 S N -2.329 113.414 115.700 0.072 0.000 3.331 176 S HA 0.650 5.121 4.470 0.002 0.000 0.316 176 S C -1.472 173.201 174.600 0.122 0.000 1.104 176 S CA -0.652 57.610 58.200 0.103 0.000 0.977 176 S CB 0.541 63.788 63.200 0.077 0.000 1.370 176 S HN 0.184 nan 8.310 nan 0.000 0.731 177 S N 0.203 115.970 115.700 0.112 0.000 2.549 177 S HA 0.636 5.107 4.470 0.002 0.000 0.280 177 S C -2.401 172.188 174.600 -0.018 0.000 1.109 177 S CA -1.438 56.821 58.200 0.098 0.000 0.905 177 S CB 1.361 64.676 63.200 0.193 0.000 1.081 177 S HN 0.431 nan 8.310 nan 0.000 0.477 178 P HA 0.042 nan 4.420 nan 0.000 0.225 178 P C -0.751 176.250 177.300 -0.500 0.000 1.148 178 P CA 1.121 63.980 63.100 -0.401 0.000 0.779 178 P CB -0.141 31.147 31.700 -0.686 0.000 0.780 179 Y N -1.312 118.997 120.300 0.015 0.000 2.420 179 Y HA 0.267 4.818 4.550 0.002 0.000 0.334 179 Y C 1.805 177.735 175.900 0.050 0.000 1.094 179 Y CA -0.786 57.326 58.100 0.021 0.000 1.126 179 Y CB 1.322 39.780 38.460 -0.004 0.000 1.217 179 Y HN -0.280 nan 8.280 nan 0.000 0.462 180 E N 1.017 121.347 120.200 0.217 0.000 2.075 180 E HA -0.000 4.351 4.350 0.002 0.000 0.190 180 E C 0.156 176.861 176.600 0.176 0.000 0.969 180 E CA 1.094 57.590 56.400 0.160 0.000 0.815 180 E CB 0.208 29.982 29.700 0.123 0.000 0.776 180 E HN 0.672 nan 8.360 nan 0.000 0.457 181 T N -2.635 112.025 114.554 0.178 0.000 2.906 181 T HA 0.811 5.162 4.350 0.002 0.000 0.295 181 T C -0.026 174.758 174.700 0.140 0.000 1.075 181 T CA -0.536 61.667 62.100 0.171 0.000 1.005 181 T CB 1.894 70.855 68.868 0.154 0.000 1.136 181 T HN 0.184 nan 8.240 nan 0.000 0.498 182 G N 0.976 109.873 108.800 0.162 0.000 2.755 182 G HA2 0.611 4.572 3.960 0.002 0.000 0.297 182 G HA3 0.611 4.572 3.960 0.002 0.000 0.297 182 G C -1.797 173.244 174.900 0.234 0.000 1.441 182 G CA -0.985 44.167 45.100 0.087 0.000 0.964 182 G HN 1.164 nan 8.290 nan 0.000 0.540 183 Y N 0.831 121.177 120.300 0.078 0.000 2.534 183 Y HA 0.808 5.359 4.550 0.002 0.000 0.345 183 Y C -1.257 174.723 175.900 0.133 0.000 1.031 183 Y CA -1.886 56.311 58.100 0.163 0.000 1.022 183 Y CB 1.953 40.464 38.460 0.084 0.000 1.292 183 Y HN 0.558 nan 8.280 nan 0.000 0.459 184 I N 3.946 124.698 120.570 0.303 0.000 2.378 184 I HA 0.471 4.642 4.170 0.002 0.000 0.291 184 I C -1.357 174.816 176.117 0.093 0.000 0.992 184 I CA -0.733 60.605 61.300 0.065 0.000 1.154 184 I CB 1.435 39.470 38.000 0.058 0.000 1.315 184 I HN 0.931 nan 8.210 nan 0.000 0.448 185 K N 7.252 127.593 120.400 -0.098 0.000 2.292 185 K HA 0.497 4.819 4.320 0.002 0.000 0.257 185 K C -1.871 174.467 176.600 -0.436 0.000 0.940 185 K CA -0.458 55.791 56.287 -0.064 0.000 0.811 185 K CB 1.389 33.968 32.500 0.131 0.000 1.120 185 K HN 0.373 nan 8.250 nan 0.000 0.428 186 F N 4.613 124.260 119.950 -0.505 0.000 2.436 186 F HA 0.443 4.971 4.527 0.002 0.000 0.340 186 F C 0.069 175.613 175.800 -0.427 0.000 1.113 186 F CA -0.952 56.696 58.000 -0.587 0.000 1.022 186 F CB 1.244 39.560 39.000 -1.139 0.000 1.128 186 F HN 0.192 nan 8.300 nan 0.000 0.466 187 I N 2.971 123.513 120.570 -0.047 0.000 2.411 187 I HA 0.299 4.470 4.170 0.002 0.000 0.284 187 I C -0.177 175.975 176.117 0.058 0.000 1.012 187 I CA -0.690 60.612 61.300 0.004 0.000 1.119 187 I CB 1.071 39.064 38.000 -0.011 0.000 1.261 187 I HN 0.647 nan 8.210 nan 0.000 0.448 188 E N 3.343 123.604 120.200 0.101 0.000 2.318 188 E HA 0.147 4.498 4.350 0.002 0.000 0.265 188 E C 0.592 177.235 176.600 0.071 0.000 1.069 188 E CA -0.450 56.018 56.400 0.112 0.000 0.893 188 E CB 1.321 31.115 29.700 0.157 0.000 1.076 188 E HN 0.383 nan 8.360 nan 0.000 0.414 189 N N 1.670 120.406 118.700 0.060 0.000 2.272 189 N HA -0.173 4.569 4.740 0.002 0.000 0.185 189 N C 1.048 176.580 175.510 0.037 0.000 1.014 189 N CA 1.247 54.322 53.050 0.041 0.000 0.870 189 N CB -0.109 38.399 38.487 0.036 0.000 0.975 189 N HN 0.446 nan 8.380 nan 0.000 0.433 190 N N -0.770 117.957 118.700 0.045 0.000 2.449 190 N HA 0.108 4.850 4.740 0.002 0.000 0.191 190 N C 1.127 176.661 175.510 0.040 0.000 1.161 190 N CA 0.839 53.911 53.050 0.038 0.000 0.863 190 N CB -0.305 38.204 38.487 0.036 0.000 0.980 190 N HN 0.230 nan 8.380 nan 0.000 0.458 191 G N -0.262 108.565 108.800 0.046 0.000 2.241 191 G HA2 -0.345 3.616 3.960 0.002 0.000 0.244 191 G HA3 -0.345 3.616 3.960 0.002 0.000 0.244 191 G C 0.012 174.949 174.900 0.063 0.000 0.998 191 G CA 0.089 45.216 45.100 0.044 0.000 0.621 191 G HN 0.710 nan 8.290 nan 0.000 0.519 192 N N 1.606 120.357 118.700 0.085 0.000 2.454 192 N HA 0.468 5.210 4.740 0.002 0.000 0.260 192 N C 0.393 176.006 175.510 0.172 0.000 1.218 192 N CA 1.261 54.386 53.050 0.125 0.000 0.904 192 N CB 0.619 39.189 38.487 0.138 0.000 1.065 192 N HN 0.668 nan 8.380 nan 0.000 0.462 193 T N 0.637 115.302 114.554 0.186 0.000 2.893 193 T HA 0.748 5.100 4.350 0.002 0.000 0.291 193 T C -0.578 174.310 174.700 0.314 0.000 1.028 193 T CA -0.843 61.363 62.100 0.176 0.000 0.995 193 T CB 0.602 69.528 68.868 0.097 0.000 1.051 193 T HN 0.412 nan 8.240 nan 0.000 0.470 194 F N -0.517 119.511 119.950 0.130 0.000 2.686 194 F HA 0.900 5.428 4.527 0.002 0.000 0.311 194 F C -1.704 174.183 175.800 0.145 0.000 1.128 194 F CA -1.477 56.559 58.000 0.060 0.000 0.946 194 F CB 1.416 40.367 39.000 -0.082 0.000 1.336 194 F HN 0.931 nan 8.300 nan 0.000 0.457 195 W N 0.608 121.898 121.300 -0.017 0.000 3.118 195 W HA 0.694 5.355 4.660 0.002 0.000 0.328 195 W C -2.852 173.626 176.519 -0.068 0.000 1.239 195 W CA -1.812 55.471 57.345 -0.104 0.000 1.176 195 W CB 0.761 30.227 29.460 0.010 0.000 1.433 195 W HN 0.755 nan 8.180 nan 0.000 0.562 196 Y N 1.324 121.926 120.300 0.503 0.000 2.409 196 Y HA 0.174 4.725 4.550 0.002 0.000 0.343 196 Y C 0.427 176.634 175.900 0.512 0.000 0.973 196 Y CA -1.072 57.197 58.100 0.282 0.000 1.064 196 Y CB 1.746 40.362 38.460 0.260 0.000 1.207 196 Y HN 0.258 nan 8.280 nan 0.000 0.452 197 D N 3.046 123.780 120.400 0.557 0.000 2.417 197 D HA 0.068 4.709 4.640 0.002 0.000 0.250 197 D C 0.260 176.878 176.300 0.530 0.000 1.166 197 D CA 0.408 54.733 54.000 0.542 0.000 0.881 197 D CB 1.084 42.075 40.800 0.318 0.000 1.164 197 D HN 0.645 nan 8.370 nan 0.000 0.467 198 M N 2.632 122.508 119.600 0.460 0.000 2.502 198 M HA 0.080 4.561 4.480 0.002 0.000 0.243 198 M C 0.184 176.677 176.300 0.322 0.000 1.130 198 M CA 0.296 55.845 55.300 0.415 0.000 1.055 198 M CB 0.294 33.067 32.600 0.288 0.000 1.457 198 M HN 0.204 nan 8.290 nan 0.000 0.488 199 M N 1.238 121.015 119.600 0.296 0.000 2.537 199 M HA 0.472 4.953 4.480 0.002 0.000 0.324 199 M C -2.366 173.971 176.300 0.063 0.000 1.187 199 M CA -2.688 52.701 55.300 0.148 0.000 0.993 199 M CB 0.951 33.678 32.600 0.212 0.000 1.666 199 M HN -0.239 nan 8.290 nan 0.000 0.461 200 P HA 0.226 nan 4.420 nan 0.000 0.272 200 P C -0.804 176.284 177.300 -0.353 0.000 1.223 200 P CA -0.352 62.466 63.100 -0.469 0.000 0.784 200 P CB 0.316 31.228 31.700 -1.315 0.000 0.923 201 A N 4.110 126.708 122.820 -0.370 0.000 2.448 201 A HA 0.356 4.677 4.320 0.002 0.000 0.239 201 A C -1.837 175.650 177.584 -0.161 0.000 1.080 201 A CA -0.942 50.708 52.037 -0.645 0.000 0.779 201 A CB -1.523 17.331 19.000 -0.242 0.000 1.026 201 A HN 0.464 nan 8.150 nan 0.000 0.499 202 P HA 0.442 nan 4.420 nan 0.000 0.270 202 P C 0.540 177.919 177.300 0.131 0.000 1.223 202 P CA 1.222 64.368 63.100 0.077 0.000 0.785 202 P CB 0.627 32.360 31.700 0.054 0.000 0.923 203 G N 1.139 110.011 108.800 0.120 0.000 2.396 203 G HA2 -0.158 3.804 3.960 0.002 0.000 0.254 203 G HA3 -0.158 3.804 3.960 0.002 0.000 0.254 203 G C 0.006 174.885 174.900 -0.034 0.000 1.248 203 G CA 0.222 45.353 45.100 0.053 0.000 1.033 203 G HN 0.421 nan 8.290 nan 0.000 0.502 204 D N -0.147 120.225 120.400 -0.046 0.000 2.262 204 D HA 0.180 4.821 4.640 0.002 0.000 0.212 204 D C 0.955 177.246 176.300 -0.015 0.000 0.964 204 D CA 0.831 54.747 54.000 -0.141 0.000 0.875 204 D CB 0.135 40.887 40.800 -0.080 0.000 0.996 204 D HN 0.287 nan 8.370 nan 0.000 0.497 205 K N 0.339 120.814 120.400 0.126 0.000 2.118 205 K HA 0.254 4.575 4.320 0.002 0.000 0.267 205 K C -0.792 176.048 176.600 0.401 0.000 0.991 205 K CA -0.680 55.728 56.287 0.203 0.000 0.916 205 K CB 1.520 34.086 32.500 0.110 0.000 1.041 205 K HN -0.029 nan 8.250 nan 0.000 0.455 206 F N 2.361 122.435 119.950 0.206 0.000 2.427 206 F HA 0.166 4.694 4.527 0.002 0.000 0.348 206 F C -0.351 175.469 175.800 0.033 0.000 1.125 206 F CA -1.463 56.585 58.000 0.079 0.000 0.989 206 F CB 1.011 39.983 39.000 -0.046 0.000 1.165 206 F HN 0.362 nan 8.300 nan 0.000 0.442 207 D N 5.558 125.667 120.400 -0.485 0.000 2.393 207 D HA 0.112 4.753 4.640 0.002 0.000 0.232 207 D C 0.794 176.620 176.300 -0.789 0.000 1.192 207 D CA 0.302 54.035 54.000 -0.444 0.000 0.882 207 D CB 1.108 41.778 40.800 -0.217 0.000 1.038 207 D HN 0.799 nan 8.370 nan 0.000 0.499 208 Q N 1.498 120.866 119.800 -0.720 0.000 2.050 208 Q HA -0.154 4.187 4.340 0.002 0.000 0.202 208 Q C 1.874 177.603 176.000 -0.453 0.000 0.980 208 Q CA 1.362 56.817 55.803 -0.581 0.000 0.840 208 Q CB -0.023 28.609 28.738 -0.176 0.000 0.898 208 Q HN 0.440 nan 8.270 nan 0.000 0.424 209 S N 0.606 115.947 115.700 -0.599 0.000 2.359 209 S HA -0.243 4.228 4.470 0.002 0.000 0.224 209 S C 1.908 176.316 174.600 -0.320 0.000 1.035 209 S CA 1.690 59.457 58.200 -0.723 0.000 1.018 209 S CB -0.122 62.720 63.200 -0.598 0.000 0.876 209 S HN 0.284 nan 8.310 nan 0.000 0.448 210 K N -1.064 119.182 120.400 -0.257 0.000 2.097 210 K HA -0.149 4.172 4.320 0.002 0.000 0.205 210 K C 2.068 178.525 176.600 -0.237 0.000 1.050 210 K CA 1.475 57.637 56.287 -0.209 0.000 0.938 210 K CB -0.416 32.005 32.500 -0.133 0.000 0.718 210 K HN 0.550 nan 8.250 nan 0.000 0.442 211 Y N 1.359 121.469 120.300 -0.316 0.000 2.114 211 Y HA -0.164 4.387 4.550 0.002 0.000 0.284 211 Y C 1.655 177.394 175.900 -0.269 0.000 1.143 211 Y CA 1.627 59.609 58.100 -0.197 0.000 1.135 211 Y CB -0.172 38.260 38.460 -0.046 0.000 0.980 211 Y HN -0.014 nan 8.280 nan 0.000 0.499 212 L N -0.018 121.057 121.223 -0.247 0.000 2.362 212 L HA -0.212 4.129 4.340 0.002 0.000 0.219 212 L C 2.591 179.064 176.870 -0.663 0.000 1.134 212 L CA 1.145 55.825 54.840 -0.267 0.000 0.807 212 L CB -0.510 41.687 42.059 0.229 0.000 0.927 212 L HN 0.384 nan 8.230 nan 0.000 0.447 213 M N 0.591 119.556 119.600 -1.058 0.000 2.260 213 M HA -0.270 4.212 4.480 0.002 0.000 0.261 213 M C 2.374 178.196 176.300 -0.797 0.000 1.066 213 M CA 1.678 56.114 55.300 -1.439 0.000 1.082 213 M CB -0.091 31.961 32.600 -0.913 0.000 1.388 213 M HN 0.398 nan 8.290 nan 0.000 0.419 214 M N -1.554 117.607 119.600 -0.733 0.000 2.267 214 M HA -0.220 4.262 4.480 0.002 0.000 0.263 214 M C 0.976 176.968 176.300 -0.514 0.000 1.063 214 M CA 1.780 56.694 55.300 -0.644 0.000 1.090 214 M CB -1.247 30.864 32.600 -0.816 0.000 1.392 214 M HN 0.252 nan 8.290 nan 0.000 0.422 215 Y N 2.057 122.149 120.300 -0.347 0.000 2.578 215 Y HA 0.002 4.553 4.550 0.002 0.000 0.297 215 Y C 2.059 177.919 175.900 -0.068 0.000 1.176 215 Y CA 0.545 58.536 58.100 -0.181 0.000 1.315 215 Y CB -0.783 37.643 38.460 -0.057 0.000 1.031 215 Y HN 0.614 nan 8.280 nan 0.000 0.524 216 N N 0.238 118.952 118.700 0.023 0.000 2.520 216 N HA -0.173 4.569 4.740 0.002 0.000 0.185 216 N C 0.967 176.518 175.510 0.067 0.000 1.068 216 N CA 0.967 54.082 53.050 0.108 0.000 0.911 216 N CB -0.288 38.263 38.487 0.107 0.000 0.961 216 N HN 0.320 nan 8.380 nan 0.000 0.446 217 D N 0.408 120.816 120.400 0.014 0.000 2.348 217 D HA -0.181 4.460 4.640 0.002 0.000 0.216 217 D C 0.216 176.531 176.300 0.025 0.000 0.970 217 D CA 0.275 54.275 54.000 -0.000 0.000 0.889 217 D CB -0.787 39.982 40.800 -0.052 0.000 0.912 217 D HN 0.313 nan 8.370 nan 0.000 0.524 218 N N -0.717 118.011 118.700 0.047 0.000 2.735 218 N HA -0.264 4.477 4.740 0.002 0.000 0.248 218 N C -0.778 174.735 175.510 0.005 0.000 1.083 218 N CA 0.843 53.913 53.050 0.035 0.000 0.703 218 N CB -0.993 37.534 38.487 0.067 0.000 1.005 218 N HN 0.270 nan 8.380 nan 0.000 0.550 219 K N 0.637 121.019 120.400 -0.030 0.000 2.484 219 K HA 0.146 4.467 4.320 0.002 0.000 0.280 219 K C -0.120 176.433 176.600 -0.078 0.000 1.013 219 K CA 0.566 56.788 56.287 -0.110 0.000 1.029 219 K CB 0.363 32.707 32.500 -0.260 0.000 0.902 219 K HN 0.279 nan 8.250 nan 0.000 0.481 220 T N 0.801 115.316 114.554 -0.065 0.000 2.912 220 T HA 0.689 5.040 4.350 0.002 0.000 0.288 220 T C -0.277 174.415 174.700 -0.012 0.000 1.030 220 T CA -0.605 61.475 62.100 -0.034 0.000 1.020 220 T CB 1.357 70.217 68.868 -0.013 0.000 1.056 220 T HN 0.524 nan 8.240 nan 0.000 0.480 221 V N -1.316 118.608 119.914 0.017 0.000 3.040 221 V HA 0.716 4.837 4.120 0.002 0.000 0.312 221 V C -1.001 175.122 176.094 0.049 0.000 1.115 221 V CA -1.236 61.102 62.300 0.063 0.000 0.998 221 V CB 1.782 33.680 31.823 0.125 0.000 1.042 221 V HN 0.996 nan 8.190 nan 0.000 0.433 222 D N 1.870 122.305 120.400 0.059 0.000 2.336 222 D HA 0.316 4.957 4.640 0.002 0.000 0.249 222 D C 1.436 177.783 176.300 0.078 0.000 1.213 222 D CA 0.625 54.657 54.000 0.053 0.000 0.870 222 D CB 1.585 42.413 40.800 0.047 0.000 1.076 222 D HN 0.879 nan 8.370 nan 0.000 0.483 223 S N 3.471 119.228 115.700 0.096 0.000 2.419 223 S HA -0.245 4.226 4.470 0.002 0.000 0.233 223 S C 1.790 176.450 174.600 0.099 0.000 1.016 223 S CA 0.730 58.997 58.200 0.112 0.000 0.974 223 S CB -0.177 63.117 63.200 0.157 0.000 0.786 223 S HN 0.421 nan 8.310 nan 0.000 0.492 224 K N 2.385 122.863 120.400 0.129 0.000 2.217 224 K HA 0.058 4.380 4.320 0.002 0.000 0.202 224 K C 1.972 178.597 176.600 0.041 0.000 1.051 224 K CA 1.489 57.828 56.287 0.088 0.000 0.952 224 K CB -0.370 32.212 32.500 0.136 0.000 0.736 224 K HN 0.559 nan 8.250 nan 0.000 0.453 225 S N -1.686 114.042 115.700 0.047 0.000 2.589 225 S HA 0.188 4.659 4.470 0.002 0.000 0.235 225 S C 0.420 175.040 174.600 0.033 0.000 1.051 225 S CA -0.325 57.895 58.200 0.032 0.000 0.978 225 S CB -0.106 63.116 63.200 0.037 0.000 0.929 225 S HN -0.011 nan 8.310 nan 0.000 0.523 226 V N 2.714 122.659 119.914 0.052 0.000 2.843 226 V HA 0.358 4.479 4.120 0.002 0.000 0.305 226 V C -0.586 175.522 176.094 0.023 0.000 1.065 226 V CA 0.130 62.472 62.300 0.070 0.000 1.116 226 V CB 0.878 32.782 31.823 0.135 0.000 0.968 226 V HN 0.475 nan 8.190 nan 0.000 0.487 227 K N 5.421 125.823 120.400 0.004 0.000 2.259 227 K HA 0.705 5.026 4.320 0.002 0.000 0.249 227 K C -1.573 174.946 176.600 -0.135 0.000 0.942 227 K CA -0.648 55.601 56.287 -0.064 0.000 0.816 227 K CB 2.111 34.577 32.500 -0.056 0.000 1.155 227 K HN 0.461 nan 8.250 nan 0.000 0.428 228 I N 1.596 122.027 120.570 -0.231 0.000 2.545 228 I HA 0.259 4.430 4.170 0.002 0.000 0.292 228 I C -0.824 175.101 176.117 -0.321 0.000 1.040 228 I CA -0.421 60.637 61.300 -0.403 0.000 1.068 228 I CB 2.100 39.799 38.000 -0.502 0.000 1.251 228 I HN 0.524 nan 8.210 nan 0.000 0.424 229 E N 4.407 124.425 120.200 -0.303 0.000 2.248 229 E HA 0.660 5.011 4.350 0.002 0.000 0.267 229 E C -1.458 174.959 176.600 -0.304 0.000 0.877 229 E CA -0.875 55.384 56.400 -0.234 0.000 0.759 229 E CB 2.975 32.616 29.700 -0.099 0.000 1.182 229 E HN 0.208 nan 8.360 nan 0.000 0.418 230 V N 3.429 123.138 119.914 -0.341 0.000 2.384 230 V HA 0.232 4.353 4.120 0.002 0.000 0.287 230 V C -0.524 175.290 176.094 -0.467 0.000 1.020 230 V CA -0.668 61.432 62.300 -0.333 0.000 0.850 230 V CB 1.030 32.722 31.823 -0.217 0.000 0.987 230 V HN 0.650 nan 8.190 nan 0.000 0.436 231 H N 6.076 124.804 119.070 -0.570 0.000 2.638 231 H HA 0.561 5.118 4.556 0.002 0.000 0.317 231 H C -0.876 174.187 175.328 -0.443 0.000 1.006 231 H CA -0.355 55.346 56.048 -0.579 0.000 1.222 231 H CB 1.860 30.982 29.762 -1.068 0.000 1.419 231 H HN 0.431 nan 8.280 nan 0.000 0.489 232 L N 2.554 123.660 121.223 -0.194 0.000 2.342 232 L HA 0.469 4.810 4.340 0.002 0.000 0.271 232 L C 0.531 177.389 176.870 -0.019 0.000 1.008 232 L CA -0.861 53.854 54.840 -0.208 0.000 0.818 232 L CB 2.243 43.944 42.059 -0.597 0.000 1.296 232 L HN 0.564 nan 8.230 nan 0.000 0.427 233 T N -2.322 112.285 114.554 0.088 0.000 2.907 233 T HA 0.676 5.027 4.350 0.002 0.000 0.292 233 T C -0.220 174.629 174.700 0.249 0.000 1.043 233 T CA -0.703 61.488 62.100 0.152 0.000 1.003 233 T CB 1.934 70.869 68.868 0.111 0.000 1.084 233 T HN 0.651 nan 8.240 nan 0.000 0.483 234 T N -0.374 114.293 114.554 0.187 0.000 2.943 234 T HA 0.789 5.140 4.350 0.002 0.000 0.284 234 T C -0.507 174.235 174.700 0.071 0.000 1.015 234 T CA -0.736 61.441 62.100 0.129 0.000 1.042 234 T CB 0.725 69.630 68.868 0.063 0.000 1.055 234 T HN 1.103 nan 8.240 nan 0.000 0.500 235 K N 0.000 120.418 120.400 0.031 0.000 2.780 235 K HA 0.000 4.321 4.320 0.002 0.000 0.191 235 K CA 0.000 56.300 56.287 0.022 0.000 0.838 235 K CB 0.000 32.513 32.500 0.021 0.000 1.064 235 K HN 0.000 nan 8.250 nan 0.000 0.543