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 1g0r_1_H DATA FIRST_RESID 2 DATA SEQUENCE KRKGIILAGG SGTRLHPATL AISKQLLPVY DKPMIYYPLS TLMLAGIREI DATA SEQUENCE LIISTPQDTP RFQQLLGDGS NWGLDLQYAV QPSPDGLAQA FLIGESFIGN DATA SEQUENCE DLSALVLGDN LYYGHDFHEL LGSASQRQTG ASVFAYHVLD PERYGVVEFD DATA SEQUENCE QGGKAISLEE KPLEPKSNYA VTGLYFYDQQ VVDIARDLKP SPRGELEITD DATA SEQUENCE VNRAYLERGQ LSVEIMGRGY AWLDTGTHDS LLEAGQFIAT LENRQGLKVA DATA SEQUENCE CPEEIAYRQK WIDAAQLEKL AAPLAKNGYG QYLKRLLTET VY 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.613 176.600 0.021 0.000 0.988 2 K CA 0.000 56.293 56.287 0.011 0.000 0.838 2 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 3 R N 2.819 123.344 120.500 0.041 0.000 2.628 3 R HA 0.433 4.773 4.340 0.000 0.000 0.288 3 R C -1.125 175.208 176.300 0.056 0.000 0.980 3 R CA -0.885 55.255 56.100 0.066 0.000 0.891 3 R CB 1.683 32.058 30.300 0.125 0.000 1.188 3 R HN 0.714 nan 8.270 nan 0.000 0.450 4 K N 1.059 121.486 120.400 0.045 0.000 2.118 4 K HA 0.454 4.775 4.320 0.000 0.000 0.267 4 K C -0.199 176.515 176.600 0.191 0.000 0.991 4 K CA -0.512 55.815 56.287 0.068 0.000 0.916 4 K CB 1.907 34.337 32.500 -0.117 0.000 1.041 4 K HN 0.733 nan 8.250 nan 0.000 0.455 5 G N 1.527 110.478 108.800 0.251 0.000 2.511 5 G HA2 0.724 4.684 3.960 0.000 0.000 0.318 5 G HA3 0.724 4.684 3.960 0.000 0.000 0.318 5 G C -0.981 174.001 174.900 0.137 0.000 1.210 5 G CA -0.687 44.513 45.100 0.167 0.000 0.969 5 G HN 0.485 nan 8.290 nan 0.000 0.484 6 I N 0.412 120.995 120.570 0.021 0.000 2.569 6 I HA 0.333 4.503 4.170 0.000 0.000 0.290 6 I C -0.716 175.352 176.117 -0.081 0.000 1.088 6 I CA -0.563 60.674 61.300 -0.105 0.000 1.047 6 I CB 2.528 40.435 38.000 -0.155 0.000 1.237 6 I HN 0.217 nan 8.210 nan 0.000 0.421 7 I N 6.363 126.862 120.570 -0.118 0.000 2.328 7 I HA 0.239 4.409 4.170 0.000 0.000 0.287 7 I C -0.560 175.489 176.117 -0.113 0.000 1.012 7 I CA -0.762 60.490 61.300 -0.079 0.000 1.195 7 I CB 1.429 39.383 38.000 -0.077 0.000 1.350 7 I HN 0.306 nan 8.210 nan 0.000 0.464 8 L N 7.096 128.283 121.223 -0.060 0.000 2.363 8 L HA 0.346 4.686 4.340 0.000 0.000 0.286 8 L C 0.719 177.555 176.870 -0.056 0.000 1.106 8 L CA 0.414 55.215 54.840 -0.064 0.000 0.859 8 L CB 0.653 42.699 42.059 -0.020 0.000 1.223 8 L HN 0.731 nan 8.230 nan 0.000 0.446 9 A N 3.850 126.592 122.820 -0.129 0.000 2.749 9 A HA 0.700 5.020 4.320 0.000 0.000 0.299 9 A C 0.642 178.177 177.584 -0.081 0.000 1.105 9 A CA 0.168 52.103 52.037 -0.169 0.000 0.987 9 A CB -0.317 18.382 19.000 -0.503 0.000 1.180 9 A HN 0.721 nan 8.150 nan 0.000 0.528 10 G N -0.796 107.997 108.800 -0.011 0.000 2.940 10 G HA2 0.696 4.656 3.960 0.000 0.000 0.164 10 G HA3 0.696 4.656 3.960 0.000 0.000 0.164 10 G C 0.585 175.519 174.900 0.056 0.000 1.326 10 G CA -0.224 44.900 45.100 0.040 0.000 1.020 10 G HN 1.730 nan 8.290 nan 0.000 0.586 11 G N -1.888 106.941 108.800 0.048 0.000 2.730 11 G HA2 0.197 4.157 3.960 0.000 0.000 0.686 11 G HA3 0.197 4.157 3.960 0.000 0.000 0.686 11 G C 0.899 175.830 174.900 0.051 0.000 1.343 11 G CA 0.688 45.813 45.100 0.042 0.000 0.826 11 G HN 1.824 nan 8.290 nan 0.000 0.582 12 S N -0.490 115.232 115.700 0.036 0.000 2.486 12 S HA 0.408 4.879 4.470 0.000 0.000 0.220 12 S C 2.237 176.840 174.600 0.005 0.000 1.011 12 S CA 1.341 59.572 58.200 0.050 0.000 0.921 12 S CB 0.145 63.379 63.200 0.057 0.000 0.785 12 S HN 2.886 nan 8.310 nan 0.000 0.517 13 G N 1.163 109.932 108.800 -0.053 0.000 2.295 13 G HA2 -0.278 3.682 3.960 0.000 0.000 0.287 13 G HA3 -0.278 3.682 3.960 0.000 0.000 0.287 13 G C 0.550 175.252 174.900 -0.330 0.000 1.055 13 G CA 0.606 45.636 45.100 -0.116 0.000 0.922 13 G HN 0.475 nan 8.290 nan 0.000 0.503 14 T N -0.037 114.281 114.554 -0.392 0.000 2.624 14 T HA -0.184 4.166 4.350 0.000 0.000 0.268 14 T C 2.507 176.907 174.700 -0.500 0.000 1.041 14 T CA 1.737 63.448 62.100 -0.650 0.000 1.159 14 T CB -0.164 68.558 68.868 -0.244 0.000 0.863 14 T HN 0.601 nan 8.240 nan 0.000 0.434 15 R N 0.400 120.723 120.500 -0.294 0.000 2.170 15 R HA -0.010 4.330 4.340 0.000 0.000 0.242 15 R C 1.655 177.747 176.300 -0.346 0.000 1.145 15 R CA 0.949 56.885 56.100 -0.274 0.000 0.984 15 R CB -0.361 29.795 30.300 -0.239 0.000 0.869 15 R HN 0.403 nan 8.270 nan 0.000 0.455 16 L N -0.176 120.899 121.223 -0.247 0.000 2.685 16 L HA 0.137 4.477 4.340 0.000 0.000 0.233 16 L C 0.095 177.051 176.870 0.142 0.000 1.173 16 L CA -0.384 54.433 54.840 -0.039 0.000 0.961 16 L CB -0.222 41.846 42.059 0.016 0.000 1.217 16 L HN 0.166 nan 8.230 nan 0.000 0.478 17 H N 1.567 120.685 119.070 0.080 0.000 2.948 17 H HA 0.000 4.557 4.556 0.000 0.000 0.351 17 H C -1.179 174.226 175.328 0.128 0.000 1.079 17 H CA -1.237 54.863 56.048 0.085 0.000 1.407 17 H CB 0.750 30.543 29.762 0.051 0.000 1.373 17 H HN 0.006 nan 8.280 nan 0.000 0.605 18 P HA 0.042 nan 4.420 nan 0.000 0.255 18 P C 1.115 178.496 177.300 0.135 0.000 1.248 18 P CA 0.572 63.758 63.100 0.143 0.000 0.807 18 P CB 0.183 31.908 31.700 0.041 0.000 1.150 19 A N 1.315 124.217 122.820 0.136 0.000 1.985 19 A HA -0.240 4.080 4.320 0.000 0.000 0.223 19 A C 1.980 179.631 177.584 0.111 0.000 1.189 19 A CA 2.813 54.911 52.037 0.102 0.000 0.658 19 A CB -1.873 17.198 19.000 0.119 0.000 0.820 19 A HN 0.421 nan 8.150 nan 0.000 0.464 20 T N -2.869 111.790 114.554 0.174 0.000 3.145 20 T HA 0.464 4.814 4.350 0.000 0.000 0.255 20 T C 1.288 176.104 174.700 0.192 0.000 1.039 20 T CA 0.263 62.467 62.100 0.174 0.000 0.928 20 T CB -0.084 68.875 68.868 0.152 0.000 1.029 20 T HN 0.292 nan 8.240 nan 0.000 0.554 21 L N 0.276 121.581 121.223 0.136 0.000 2.201 21 L HA 0.164 4.504 4.340 0.000 0.000 0.212 21 L C 2.786 179.671 176.870 0.024 0.000 1.105 21 L CA 1.297 56.156 54.840 0.030 0.000 0.775 21 L CB -0.293 41.725 42.059 -0.068 0.000 0.913 21 L HN 0.459 nan 8.230 nan 0.000 0.440 22 A N -1.491 121.344 122.820 0.026 0.000 2.288 22 A HA 0.365 4.685 4.320 0.000 0.000 0.216 22 A C 0.660 178.249 177.584 0.009 0.000 1.199 22 A CA 0.058 52.100 52.037 0.009 0.000 0.891 22 A CB 0.503 19.502 19.000 -0.003 0.000 0.923 22 A HN 0.252 nan 8.150 nan 0.000 0.500 23 I N -1.814 118.770 120.570 0.024 0.000 2.947 23 I HA 0.280 4.450 4.170 0.000 0.000 0.301 23 I C -0.500 175.642 176.117 0.042 0.000 1.453 23 I CA -0.666 60.639 61.300 0.009 0.000 0.984 23 I CB 2.047 40.033 38.000 -0.022 0.000 1.333 23 I HN -0.027 nan 8.210 nan 0.000 0.475 24 S N 3.809 119.536 115.700 0.046 0.000 2.562 24 S HA 0.079 4.549 4.470 0.000 0.000 0.281 24 S C 1.169 175.840 174.600 0.118 0.000 1.333 24 S CA 0.363 58.634 58.200 0.119 0.000 1.052 24 S CB 0.867 64.210 63.200 0.239 0.000 0.884 24 S HN 0.756 nan 8.310 nan 0.000 0.506 25 K N 2.962 123.434 120.400 0.120 0.000 2.173 25 K HA -0.202 4.118 4.320 0.000 0.000 0.207 25 K C 1.393 178.080 176.600 0.145 0.000 1.046 25 K CA 1.928 58.277 56.287 0.104 0.000 0.929 25 K CB -0.160 32.384 32.500 0.074 0.000 0.720 25 K HN 0.643 nan 8.250 nan 0.000 0.453 26 Q N 0.125 120.071 119.800 0.243 0.000 2.444 26 Q HA 0.145 4.485 4.340 0.000 0.000 0.206 26 Q C 1.097 177.315 176.000 0.362 0.000 0.948 26 Q CA 0.417 56.411 55.803 0.319 0.000 0.946 26 Q CB 0.390 29.350 28.738 0.371 0.000 1.027 26 Q HN 0.352 nan 8.270 nan 0.000 0.513 27 L N -0.693 120.650 121.223 0.200 0.000 2.664 27 L HA 0.243 4.583 4.340 0.000 0.000 0.233 27 L C -0.001 176.884 176.870 0.024 0.000 1.113 27 L CA -0.139 54.725 54.840 0.042 0.000 0.896 27 L CB 0.339 42.306 42.059 -0.152 0.000 1.163 27 L HN 0.147 nan 8.230 nan 0.000 0.497 28 L N 0.693 121.948 121.223 0.054 0.000 2.466 28 L HA 0.282 4.622 4.340 0.000 0.000 0.257 28 L C -2.156 174.736 176.870 0.037 0.000 1.189 28 L CA -1.815 53.045 54.840 0.033 0.000 0.813 28 L CB 0.036 42.121 42.059 0.044 0.000 1.118 28 L HN -0.199 nan 8.230 nan 0.000 0.471 29 P HA 0.165 nan 4.420 nan 0.000 0.288 29 P C -0.947 176.390 177.300 0.063 0.000 1.267 29 P CA -0.358 62.756 63.100 0.024 0.000 0.815 29 P CB 1.281 32.970 31.700 -0.018 0.000 0.989 30 V N 5.606 125.597 119.914 0.129 0.000 2.288 30 V HA 0.136 4.256 4.120 0.000 0.000 0.266 30 V C 0.665 176.905 176.094 0.243 0.000 1.048 30 V CA 0.108 62.472 62.300 0.108 0.000 0.842 30 V CB -1.128 30.619 31.823 -0.127 0.000 1.064 30 V HN 0.725 nan 8.190 nan 0.000 0.472 31 Y N 4.438 124.765 120.300 0.045 0.000 2.750 31 Y HA -0.430 4.121 4.550 0.000 0.000 0.477 31 Y C 1.276 177.196 175.900 0.034 0.000 1.138 31 Y CA 2.528 60.651 58.100 0.039 0.000 2.829 31 Y CB -1.097 37.394 38.460 0.052 0.000 1.073 31 Y HN 0.696 nan 8.280 nan 0.000 0.590 32 D N 1.124 121.383 120.400 -0.235 0.000 2.500 32 D HA 0.218 4.858 4.640 0.000 0.000 0.218 32 D C 0.167 176.333 176.300 -0.224 0.000 1.140 32 D CA 0.624 54.386 54.000 -0.396 0.000 0.830 32 D CB 0.232 40.730 40.800 -0.502 0.000 1.055 32 D HN 0.715 nan 8.370 nan 0.000 0.512 33 K N -0.534 119.794 120.400 -0.119 0.000 2.512 33 K HA 0.622 4.942 4.320 0.000 0.000 0.263 33 K C -3.333 173.126 176.600 -0.236 0.000 0.966 33 K CA -2.077 54.022 56.287 -0.312 0.000 0.851 33 K CB 1.738 34.038 32.500 -0.333 0.000 1.395 33 K HN -0.358 nan 8.250 nan 0.000 0.440 34 P HA -0.041 nan 4.420 nan 0.000 0.265 34 P C 0.691 178.044 177.300 0.089 0.000 1.193 34 P CA -0.138 62.849 63.100 -0.188 0.000 0.765 34 P CB 0.485 32.026 31.700 -0.266 0.000 0.823 35 M N 4.349 124.081 119.600 0.221 0.000 2.116 35 M HA -0.232 4.248 4.480 0.000 0.000 0.255 35 M C 1.605 178.177 176.300 0.453 0.000 1.075 35 M CA 2.041 57.557 55.300 0.359 0.000 1.087 35 M CB -0.494 32.228 32.600 0.203 0.000 1.340 35 M HN 0.330 nan 8.290 nan 0.000 0.402 36 I N -0.140 120.665 120.570 0.392 0.000 2.700 36 I HA -0.295 3.875 4.170 0.000 0.000 0.261 36 I C 1.340 177.734 176.117 0.461 0.000 1.219 36 I CA 0.903 62.443 61.300 0.399 0.000 1.463 36 I CB -0.185 38.064 38.000 0.415 0.000 1.092 36 I HN 0.334 nan 8.210 nan 0.000 0.452 37 Y N 0.212 120.643 120.300 0.218 0.000 2.274 37 Y HA -0.253 4.297 4.550 0.000 0.000 0.290 37 Y C 2.155 178.071 175.900 0.027 0.000 1.145 37 Y CA 1.071 59.219 58.100 0.079 0.000 1.203 37 Y CB -1.344 37.058 38.460 -0.096 0.000 0.984 37 Y HN 0.267 nan 8.280 nan 0.000 0.533 38 Y N 0.152 120.645 120.300 0.323 0.000 2.089 38 Y HA -0.156 4.394 4.550 0.000 0.000 0.282 38 Y C 0.069 176.128 175.900 0.265 0.000 1.139 38 Y CA 1.584 59.844 58.100 0.266 0.000 1.123 38 Y CB -2.106 36.484 38.460 0.217 0.000 0.980 38 Y HN 0.064 nan 8.280 nan 0.000 0.493 39 P HA -0.163 nan 4.420 nan 0.000 0.218 39 P C 1.814 179.254 177.300 0.233 0.000 1.149 39 P CA 1.265 64.549 63.100 0.307 0.000 0.817 39 P CB -0.032 31.818 31.700 0.249 0.000 0.785 40 L N 1.112 122.467 121.223 0.219 0.000 2.083 40 L HA -0.145 4.195 4.340 0.000 0.000 0.209 40 L C 2.595 179.566 176.870 0.168 0.000 1.083 40 L CA 2.528 57.474 54.840 0.177 0.000 0.752 40 L CB -1.371 40.801 42.059 0.188 0.000 0.899 40 L HN 0.020 nan 8.230 nan 0.000 0.433 41 S N -2.531 113.268 115.700 0.165 0.000 2.383 41 S HA -0.175 4.295 4.470 0.000 0.000 0.227 41 S C 1.875 176.587 174.600 0.187 0.000 1.026 41 S CA 1.373 59.660 58.200 0.144 0.000 0.981 41 S CB -1.076 62.192 63.200 0.112 0.000 0.818 41 S HN 0.533 nan 8.310 nan 0.000 0.472 42 T N 3.290 117.989 114.554 0.242 0.000 2.652 42 T HA 0.008 4.358 4.350 0.000 0.000 0.267 42 T C 1.727 176.488 174.700 0.101 0.000 1.039 42 T CA 1.775 64.004 62.100 0.214 0.000 1.153 42 T CB -0.654 68.381 68.868 0.278 0.000 0.863 42 T HN 0.338 nan 8.240 nan 0.000 0.428 43 L N 0.197 121.491 121.223 0.118 0.000 2.012 43 L HA -0.137 4.203 4.340 0.000 0.000 0.210 43 L C 2.747 179.726 176.870 0.182 0.000 1.073 43 L CA 1.444 56.351 54.840 0.111 0.000 0.748 43 L CB -0.588 41.531 42.059 0.100 0.000 0.891 43 L HN 0.315 nan 8.230 nan 0.000 0.431 44 M N -0.620 119.115 119.600 0.226 0.000 2.106 44 M HA -0.258 4.222 4.480 0.000 0.000 0.259 44 M C 2.178 178.591 176.300 0.188 0.000 1.068 44 M CA 1.818 57.318 55.300 0.333 0.000 1.100 44 M CB -0.408 32.364 32.600 0.287 0.000 1.351 44 M HN 0.233 nan 8.290 nan 0.000 0.404 45 L N -0.629 120.658 121.223 0.107 0.000 2.376 45 L HA -0.026 4.314 4.340 0.000 0.000 0.219 45 L C 2.262 179.172 176.870 0.067 0.000 1.133 45 L CA 0.222 55.114 54.840 0.086 0.000 0.816 45 L CB -0.500 41.603 42.059 0.074 0.000 0.933 45 L HN 0.239 nan 8.230 nan 0.000 0.449 46 A N -0.461 122.390 122.820 0.051 0.000 2.278 46 A HA 0.368 4.688 4.320 0.000 0.000 0.212 46 A C 1.706 179.367 177.584 0.127 0.000 1.213 46 A CA 0.590 52.649 52.037 0.037 0.000 0.840 46 A CB -0.392 18.696 19.000 0.147 0.000 0.866 46 A HN 0.462 nan 8.150 nan 0.000 0.489 47 G N -0.817 108.120 108.800 0.229 0.000 2.143 47 G HA2 -0.229 3.731 3.960 0.000 0.000 0.249 47 G HA3 -0.229 3.731 3.960 0.000 0.000 0.249 47 G C 0.062 175.212 174.900 0.416 0.000 0.981 47 G CA 0.323 45.652 45.100 0.382 0.000 0.665 47 G HN 0.475 nan 8.290 nan 0.000 0.528 48 I N 0.240 121.015 120.570 0.342 0.000 2.325 48 I HA 0.393 4.563 4.170 0.000 0.000 0.291 48 I C 1.509 177.666 176.117 0.066 0.000 1.019 48 I CA -0.625 60.777 61.300 0.170 0.000 1.302 48 I CB 1.225 39.312 38.000 0.145 0.000 1.401 48 I HN 0.078 nan 8.210 nan 0.000 0.485 49 R N 3.359 123.764 120.500 -0.159 0.000 2.279 49 R HA 0.138 4.479 4.340 0.000 0.000 0.195 49 R C 0.256 176.470 176.300 -0.143 0.000 0.905 49 R CA 0.027 55.913 56.100 -0.356 0.000 1.044 49 R CB 0.446 30.301 30.300 -0.741 0.000 1.056 49 R HN 0.534 nan 8.270 nan 0.000 0.535 50 E N 1.803 121.977 120.200 -0.043 0.000 2.092 50 E HA 0.348 4.698 4.350 0.000 0.000 0.271 50 E C -1.114 175.616 176.600 0.218 0.000 0.919 50 E CA -0.260 56.177 56.400 0.061 0.000 0.760 50 E CB 0.705 30.420 29.700 0.026 0.000 1.106 50 E HN 0.057 nan 8.360 nan 0.000 0.408 51 I N 4.840 125.503 120.570 0.156 0.000 2.569 51 I HA 0.269 4.440 4.170 0.000 0.000 0.290 51 I C -1.149 174.786 176.117 -0.303 0.000 1.088 51 I CA -1.184 60.134 61.300 0.031 0.000 1.047 51 I CB 1.853 39.844 38.000 -0.015 0.000 1.237 51 I HN 0.483 nan 8.210 nan 0.000 0.421 52 L N 7.633 128.461 121.223 -0.658 0.000 2.272 52 L HA 0.592 4.932 4.340 0.000 0.000 0.289 52 L C -0.843 175.709 176.870 -0.530 0.000 1.032 52 L CA 0.046 54.334 54.840 -0.921 0.000 0.810 52 L CB 0.958 42.036 42.059 -1.635 0.000 1.205 52 L HN 0.398 nan 8.230 nan 0.000 0.422 53 I N 6.598 126.871 120.570 -0.495 0.000 2.321 53 I HA 0.341 4.511 4.170 0.000 0.000 0.291 53 I C -0.427 175.558 176.117 -0.219 0.000 0.998 53 I CA -0.272 60.825 61.300 -0.339 0.000 1.227 53 I CB 1.087 38.890 38.000 -0.329 0.000 1.368 53 I HN 0.511 nan 8.210 nan 0.000 0.466 54 I N 5.704 126.153 120.570 -0.201 0.000 2.339 54 I HA 0.362 4.532 4.170 0.000 0.000 0.290 54 I C 0.248 176.297 176.117 -0.114 0.000 0.994 54 I CA 0.178 61.400 61.300 -0.130 0.000 1.191 54 I CB 1.624 39.543 38.000 -0.134 0.000 1.343 54 I HN 0.542 nan 8.210 nan 0.000 0.458 55 S N 3.033 118.716 115.700 -0.030 0.000 2.851 55 S HA 0.575 5.045 4.470 0.000 0.000 0.313 55 S C -0.219 174.423 174.600 0.069 0.000 1.163 55 S CA -0.508 57.709 58.200 0.029 0.000 0.850 55 S CB 1.583 64.857 63.200 0.122 0.000 1.245 55 S HN 0.706 nan 8.310 nan 0.000 0.558 56 T N 0.751 115.366 114.554 0.102 0.000 2.813 56 T HA 0.333 4.683 4.350 0.000 0.000 0.297 56 T C -2.119 172.626 174.700 0.075 0.000 1.036 56 T CA -0.884 61.264 62.100 0.079 0.000 1.044 56 T CB 0.121 69.040 68.868 0.085 0.000 0.993 56 T HN 0.310 nan 8.240 nan 0.000 0.535 57 P HA -0.178 nan 4.420 nan 0.000 0.216 57 P C 1.994 179.317 177.300 0.038 0.000 1.150 57 P CA 1.143 64.267 63.100 0.039 0.000 0.837 57 P CB -0.023 31.693 31.700 0.027 0.000 0.786 58 Q N -0.762 119.061 119.800 0.040 0.000 2.123 58 Q HA -0.124 4.216 4.340 0.000 0.000 0.199 58 Q C 0.983 177.000 176.000 0.028 0.000 0.966 58 Q CA 1.566 57.385 55.803 0.027 0.000 0.845 58 Q CB -0.913 27.840 28.738 0.024 0.000 0.907 58 Q HN 0.272 nan 8.270 nan 0.000 0.439 59 D N 0.610 121.053 120.400 0.073 0.000 2.355 59 D HA 0.037 4.677 4.640 0.000 0.000 0.206 59 D C 1.485 177.892 176.300 0.179 0.000 1.010 59 D CA 0.713 54.761 54.000 0.081 0.000 0.875 59 D CB 0.275 41.187 40.800 0.187 0.000 0.966 59 D HN 0.220 nan 8.370 nan 0.000 0.512 60 T N 1.876 116.556 114.554 0.209 0.000 2.720 60 T HA -0.106 4.244 4.350 0.000 0.000 0.268 60 T C -0.930 173.810 174.700 0.066 0.000 1.037 60 T CA 1.148 63.386 62.100 0.231 0.000 1.144 60 T CB -0.878 68.070 68.868 0.133 0.000 0.864 60 T HN 0.182 nan 8.240 nan 0.000 0.444 61 P HA 0.003 nan 4.420 nan 0.000 0.218 61 P C 1.363 178.593 177.300 -0.117 0.000 1.149 61 P CA 1.045 64.086 63.100 -0.097 0.000 0.817 61 P CB -0.033 31.627 31.700 -0.065 0.000 0.785 62 R N -1.624 118.807 120.500 -0.115 0.000 2.092 62 R HA -0.043 4.297 4.340 0.000 0.000 0.231 62 R C 2.176 178.338 176.300 -0.230 0.000 1.119 62 R CA 1.155 57.136 56.100 -0.198 0.000 0.970 62 R CB -0.907 29.223 30.300 -0.283 0.000 0.864 62 R HN 0.207 nan 8.270 nan 0.000 0.440 63 F N 0.999 120.936 119.950 -0.021 0.000 2.134 63 F HA -0.211 4.317 4.527 0.000 0.000 0.299 63 F C 2.831 178.601 175.800 -0.050 0.000 1.097 63 F CA 1.523 59.553 58.000 0.050 0.000 1.264 63 F CB -0.286 38.822 39.000 0.179 0.000 1.001 63 F HN 0.080 nan 8.300 nan 0.000 0.479 64 Q N 0.556 120.226 119.800 -0.218 0.000 2.084 64 Q HA -0.286 4.055 4.340 0.000 0.000 0.202 64 Q C 2.323 178.193 176.000 -0.216 0.000 0.978 64 Q CA 1.817 57.279 55.803 -0.567 0.000 0.844 64 Q CB -0.307 27.923 28.738 -0.847 0.000 0.898 64 Q HN 0.564 nan 8.270 nan 0.000 0.426 65 Q N 0.036 119.745 119.800 -0.151 0.000 2.124 65 Q HA -0.204 4.136 4.340 0.000 0.000 0.202 65 Q C 2.050 178.015 176.000 -0.058 0.000 0.977 65 Q CA 1.454 57.198 55.803 -0.098 0.000 0.850 65 Q CB -0.137 28.546 28.738 -0.092 0.000 0.901 65 Q HN 0.483 nan 8.270 nan 0.000 0.429 66 L N 0.027 121.233 121.223 -0.027 0.000 2.095 66 L HA -0.007 4.333 4.340 0.000 0.000 0.204 66 L C 1.816 178.707 176.870 0.035 0.000 1.080 66 L CA 1.496 56.356 54.840 0.032 0.000 0.759 66 L CB 0.012 42.121 42.059 0.084 0.000 0.914 66 L HN 0.298 nan 8.230 nan 0.000 0.439 67 L N -1.342 119.911 121.223 0.050 0.000 2.609 67 L HA 0.428 4.768 4.340 0.000 0.000 0.230 67 L C 1.491 178.292 176.870 -0.116 0.000 1.087 67 L CA 0.186 54.992 54.840 -0.056 0.000 0.874 67 L CB -0.678 41.458 42.059 0.127 0.000 1.114 67 L HN 0.430 nan 8.230 nan 0.000 0.488 68 G N 2.216 111.005 108.800 -0.018 0.000 2.574 68 G HA2 -0.407 3.553 3.960 0.000 0.000 0.282 68 G HA3 -0.407 3.553 3.960 0.000 0.000 0.282 68 G C 0.312 175.273 174.900 0.102 0.000 1.257 68 G CA 0.505 45.595 45.100 -0.016 0.000 0.956 68 G HN 0.510 nan 8.290 nan 0.000 0.560 69 D N 0.655 121.074 120.400 0.032 0.000 2.339 69 D HA 0.371 5.012 4.640 0.000 0.000 0.217 69 D C 1.844 178.136 176.300 -0.014 0.000 1.050 69 D CA 1.228 55.263 54.000 0.057 0.000 0.856 69 D CB -0.319 40.505 40.800 0.041 0.000 0.922 69 D HN 2.202 nan 8.370 nan 0.000 0.518 70 G N 0.528 109.273 108.800 -0.091 0.000 2.205 70 G HA2 -0.409 3.551 3.960 0.000 0.000 0.261 70 G HA3 -0.409 3.551 3.960 0.000 0.000 0.261 70 G C 1.334 176.199 174.900 -0.058 0.000 0.980 70 G CA 1.068 46.098 45.100 -0.117 0.000 0.632 70 G HN 0.693 nan 8.290 nan 0.000 0.533 71 S N 0.627 116.300 115.700 -0.045 0.000 2.400 71 S HA -0.148 4.322 4.470 0.000 0.000 0.232 71 S C 1.900 176.519 174.600 0.032 0.000 1.025 71 S CA 1.675 59.876 58.200 0.002 0.000 0.993 71 S CB -0.321 62.877 63.200 -0.003 0.000 0.808 71 S HN 0.457 nan 8.310 nan 0.000 0.478 72 N N 0.433 119.112 118.700 -0.035 0.000 2.364 72 N HA -0.033 4.707 4.740 0.000 0.000 0.183 72 N C 0.107 175.799 175.510 0.304 0.000 1.022 72 N CA 0.962 54.037 53.050 0.041 0.000 0.883 72 N CB -0.298 38.139 38.487 -0.082 0.000 0.965 72 N HN 0.657 nan 8.380 nan 0.000 0.438 73 W N -0.447 120.899 121.300 0.076 0.000 2.818 73 W HA 0.487 5.147 4.660 0.000 0.000 0.403 73 W C 1.004 177.612 176.519 0.148 0.000 0.991 73 W CA -0.502 56.908 57.345 0.107 0.000 1.925 73 W CB -0.785 28.728 29.460 0.089 0.000 1.166 73 W HN 0.019 nan 8.180 nan 0.000 0.605 74 G N 1.283 110.256 108.800 0.289 0.000 2.160 74 G HA2 -0.292 3.668 3.960 0.000 0.000 0.251 74 G HA3 -0.292 3.668 3.960 0.000 0.000 0.251 74 G C -0.119 174.800 174.900 0.032 0.000 1.008 74 G CA 0.308 45.517 45.100 0.182 0.000 0.724 74 G HN 0.206 nan 8.290 nan 0.000 0.514 75 L N -0.780 120.481 121.223 0.064 0.000 2.286 75 L HA 0.712 5.053 4.340 0.000 0.000 0.265 75 L C -0.456 176.394 176.870 -0.033 0.000 1.012 75 L CA -1.114 53.714 54.840 -0.020 0.000 0.818 75 L CB 1.749 43.862 42.059 0.089 0.000 1.337 75 L HN 0.077 nan 8.230 nan 0.000 0.438 76 D N 1.902 122.272 120.400 -0.051 0.000 2.438 76 D HA 0.372 5.012 4.640 0.000 0.000 0.257 76 D C -1.020 175.267 176.300 -0.022 0.000 1.148 76 D CA -0.213 53.772 54.000 -0.025 0.000 0.902 76 D CB 0.537 41.324 40.800 -0.022 0.000 1.062 76 D HN 0.262 nan 8.370 nan 0.000 0.518 77 L N 2.691 123.882 121.223 -0.054 0.000 2.292 77 L HA 0.446 4.786 4.340 0.000 0.000 0.284 77 L C 0.522 177.258 176.870 -0.223 0.000 1.065 77 L CA -0.509 54.226 54.840 -0.174 0.000 0.806 77 L CB 1.401 43.352 42.059 -0.181 0.000 1.175 77 L HN 0.251 nan 8.230 nan 0.000 0.431 78 Q N 2.122 121.673 119.800 -0.414 0.000 2.484 78 Q HA 0.582 4.922 4.340 0.000 0.000 0.285 78 Q C -1.832 173.775 176.000 -0.655 0.000 1.097 78 Q CA -0.830 54.778 55.803 -0.325 0.000 0.802 78 Q CB 3.084 31.747 28.738 -0.126 0.000 1.444 78 Q HN 0.352 nan 8.270 nan 0.000 0.429 79 Y N -0.598 119.639 120.300 -0.105 0.000 2.524 79 Y HA 0.799 5.349 4.550 0.000 0.000 0.347 79 Y C -0.526 175.318 175.900 -0.093 0.000 1.005 79 Y CA -0.881 57.160 58.100 -0.099 0.000 1.025 79 Y CB 2.407 40.845 38.460 -0.035 0.000 1.275 79 Y HN 0.695 nan 8.280 nan 0.000 0.460 80 A N 1.057 123.902 122.820 0.042 0.000 2.572 80 A HA 0.798 5.119 4.320 0.000 0.000 0.295 80 A C -1.870 175.725 177.584 0.018 0.000 1.072 80 A CA -0.774 51.269 52.037 0.011 0.000 0.691 80 A CB 1.187 20.157 19.000 -0.051 0.000 1.291 80 A HN 0.461 nan 8.150 nan 0.000 0.404 81 V N 1.638 121.565 119.914 0.021 0.000 2.439 81 V HA 0.386 4.507 4.120 0.000 0.000 0.282 81 V C 0.331 176.428 176.094 0.005 0.000 1.039 81 V CA -0.252 62.062 62.300 0.022 0.000 0.913 81 V CB 1.410 33.249 31.823 0.028 0.000 0.983 81 V HN 0.886 nan 8.190 nan 0.000 0.460 82 Q N 6.604 126.407 119.800 0.005 0.000 2.398 82 Q HA 0.296 4.636 4.340 0.000 0.000 0.251 82 Q C -1.802 174.206 176.000 0.013 0.000 0.999 82 Q CA -1.739 54.065 55.803 0.001 0.000 0.874 82 Q CB 1.809 30.543 28.738 -0.008 0.000 1.215 82 Q HN 0.482 nan 8.270 nan 0.000 0.470 83 P HA -0.091 nan 4.420 nan 0.000 0.217 83 P C -0.152 177.159 177.300 0.019 0.000 1.150 83 P CA 0.805 63.915 63.100 0.017 0.000 0.832 83 P CB 0.363 32.071 31.700 0.013 0.000 0.787 84 S N -1.547 114.162 115.700 0.016 0.000 2.536 84 S HA 0.469 4.939 4.470 0.000 0.000 0.271 84 S C -2.929 171.681 174.600 0.017 0.000 1.134 84 S CA -1.804 56.407 58.200 0.019 0.000 0.897 84 S CB 1.352 64.562 63.200 0.016 0.000 1.094 84 S HN -0.213 nan 8.310 nan 0.000 0.473 85 P HA 0.316 nan 4.420 nan 0.000 0.237 85 P C -0.696 176.613 177.300 0.016 0.000 1.788 85 P CA -0.136 62.975 63.100 0.018 0.000 1.061 85 P CB -0.274 31.440 31.700 0.023 0.000 1.967 86 D N 1.098 121.506 120.400 0.013 0.000 2.336 86 D HA 0.299 4.939 4.640 0.000 0.000 0.228 86 D C 1.152 177.460 176.300 0.013 0.000 1.120 86 D CA 0.570 54.577 54.000 0.012 0.000 0.839 86 D CB 0.274 41.080 40.800 0.011 0.000 0.932 86 D HN 0.395 nan 8.370 nan 0.000 0.509 87 G N -0.122 108.686 108.800 0.014 0.000 2.435 87 G HA2 -0.115 3.845 3.960 0.000 0.000 0.603 87 G HA3 -0.115 3.845 3.960 0.000 0.000 0.603 87 G C 0.488 175.397 174.900 0.015 0.000 1.496 87 G CA -0.886 44.225 45.100 0.018 0.000 0.896 87 G HN 0.090 nan 8.290 nan 0.000 0.657 88 L N 1.073 122.309 121.223 0.022 0.000 2.042 88 L HA -0.139 4.201 4.340 0.000 0.000 0.210 88 L C 3.219 180.096 176.870 0.013 0.000 1.076 88 L CA 2.257 57.105 54.840 0.014 0.000 0.749 88 L CB -0.635 41.436 42.059 0.020 0.000 0.893 88 L HN 0.885 nan 8.230 nan 0.000 0.432 89 A N -0.721 122.123 122.820 0.041 0.000 2.125 89 A HA -0.205 4.115 4.320 0.000 0.000 0.219 89 A C 2.176 179.822 177.584 0.102 0.000 1.156 89 A CA 1.097 53.202 52.037 0.113 0.000 0.671 89 A CB -0.410 18.633 19.000 0.072 0.000 0.794 89 A HN 0.496 nan 8.150 nan 0.000 0.459 90 Q N -0.725 119.091 119.800 0.026 0.000 2.234 90 Q HA -0.162 4.179 4.340 0.000 0.000 0.206 90 Q C 2.355 178.319 176.000 -0.059 0.000 0.980 90 Q CA 1.010 56.813 55.803 0.001 0.000 0.869 90 Q CB -0.390 28.343 28.738 -0.008 0.000 0.912 90 Q HN 0.745 nan 8.270 nan 0.000 0.436 91 A N 0.432 123.160 122.820 -0.153 0.000 1.948 91 A HA -0.202 4.118 4.320 0.000 0.000 0.220 91 A C 1.606 178.899 177.584 -0.486 0.000 1.177 91 A CA 1.383 53.207 52.037 -0.354 0.000 0.636 91 A CB -0.804 17.894 19.000 -0.503 0.000 0.815 91 A HN 0.378 nan 8.150 nan 0.000 0.449 92 F N -0.590 119.353 119.950 -0.012 0.000 2.558 92 F HA 0.079 4.606 4.527 0.000 0.000 0.298 92 F C 1.909 177.709 175.800 0.001 0.000 1.119 92 F CA 0.618 58.614 58.000 -0.008 0.000 1.451 92 F CB -0.112 38.854 39.000 -0.057 0.000 1.091 92 F HN 0.112 nan 8.300 nan 0.000 0.563 93 L N -0.885 120.390 121.223 0.086 0.000 2.221 93 L HA -0.011 4.329 4.340 0.000 0.000 0.202 93 L C 2.169 179.058 176.870 0.032 0.000 1.074 93 L CA 0.750 55.626 54.840 0.061 0.000 0.795 93 L CB -0.437 41.648 42.059 0.042 0.000 0.960 93 L HN 0.057 nan 8.230 nan 0.000 0.458 94 I N 0.278 120.846 120.570 -0.004 0.000 2.394 94 I HA -0.158 4.013 4.170 0.000 0.000 0.251 94 I C 2.015 178.128 176.117 -0.006 0.000 1.136 94 I CA 1.441 62.731 61.300 -0.016 0.000 1.425 94 I CB -0.315 37.656 38.000 -0.048 0.000 1.079 94 I HN 0.232 nan 8.210 nan 0.000 0.425 95 G N -0.514 108.280 108.800 -0.010 0.000 3.371 95 G HA2 -0.011 3.949 3.960 0.000 0.000 0.248 95 G HA3 -0.011 3.949 3.960 0.000 0.000 0.248 95 G C 1.178 176.178 174.900 0.168 0.000 1.161 95 G CA -0.195 44.940 45.100 0.057 0.000 0.796 95 G HN 0.353 nan 8.290 nan 0.000 0.539 96 E N 1.236 121.509 120.200 0.122 0.000 2.038 96 E HA -0.209 4.141 4.350 0.000 0.000 0.195 96 E C 2.636 179.302 176.600 0.109 0.000 1.000 96 E CA 1.750 58.222 56.400 0.120 0.000 0.803 96 E CB -0.040 29.711 29.700 0.083 0.000 0.750 96 E HN 0.452 nan 8.360 nan 0.000 0.448 97 S N -0.231 115.531 115.700 0.103 0.000 2.406 97 S HA -0.155 4.315 4.470 0.000 0.000 0.228 97 S C 1.927 176.589 174.600 0.102 0.000 1.020 97 S CA 0.751 59.001 58.200 0.083 0.000 0.965 97 S CB -0.597 62.644 63.200 0.068 0.000 0.798 97 S HN 0.456 nan 8.310 nan 0.000 0.488 98 F N 2.477 122.431 119.950 0.007 0.000 2.134 98 F HA 0.082 4.609 4.527 0.000 0.000 0.299 98 F C 1.805 177.613 175.800 0.013 0.000 1.097 98 F CA 1.127 59.127 58.000 -0.000 0.000 1.264 98 F CB -0.420 38.570 39.000 -0.017 0.000 1.001 98 F HN 0.170 nan 8.300 nan 0.000 0.479 99 I N 0.084 120.635 120.570 -0.032 0.000 2.202 99 I HA -0.057 4.113 4.170 0.000 0.000 0.242 99 I C 2.056 178.093 176.117 -0.134 0.000 1.091 99 I CA 0.996 62.217 61.300 -0.132 0.000 1.368 99 I CB -1.289 36.777 38.000 0.109 0.000 1.058 99 I HN 0.463 nan 8.210 nan 0.000 0.410 100 G N 1.182 109.950 108.800 -0.054 0.000 2.550 100 G HA2 -0.315 3.645 3.960 0.000 0.000 0.277 100 G HA3 -0.315 3.645 3.960 0.000 0.000 0.277 100 G C 0.191 175.079 174.900 -0.020 0.000 1.190 100 G CA 0.321 45.395 45.100 -0.043 0.000 0.971 100 G HN 0.353 nan 8.290 nan 0.000 0.559 101 N N 2.597 121.281 118.700 -0.026 0.000 2.546 101 N HA 0.288 5.028 4.740 0.000 0.000 0.286 101 N C -0.761 174.744 175.510 -0.009 0.000 1.259 101 N CA 0.107 53.152 53.050 -0.009 0.000 0.939 101 N CB 0.362 38.843 38.487 -0.009 0.000 1.243 101 N HN 0.472 nan 8.380 nan 0.000 0.511 102 D N 0.126 120.517 120.400 -0.014 0.000 2.340 102 D HA 0.355 4.995 4.640 0.000 0.000 0.243 102 D C 0.650 176.971 176.300 0.034 0.000 0.988 102 D CA -0.509 53.486 54.000 -0.009 0.000 0.959 102 D CB 2.284 43.051 40.800 -0.055 0.000 1.226 102 D HN -0.050 nan 8.370 nan 0.000 0.509 103 L N 0.870 122.123 121.223 0.049 0.000 2.483 103 L HA 0.122 4.463 4.340 0.000 0.000 0.275 103 L C 1.033 177.979 176.870 0.127 0.000 1.220 103 L CA 0.389 55.286 54.840 0.096 0.000 0.833 103 L CB 0.313 42.425 42.059 0.089 0.000 1.102 103 L HN 0.416 nan 8.230 nan 0.000 0.490 104 S N 0.998 116.816 115.700 0.198 0.000 2.704 104 S HA 0.946 5.416 4.470 0.000 0.000 0.296 104 S C -0.905 173.829 174.600 0.223 0.000 1.138 104 S CA -0.527 57.819 58.200 0.243 0.000 0.875 104 S CB 2.310 65.730 63.200 0.366 0.000 1.151 104 S HN 0.823 nan 8.310 nan 0.000 0.500 105 A N 0.395 123.314 122.820 0.165 0.000 2.459 105 A HA 0.720 5.040 4.320 0.000 0.000 0.296 105 A C -1.620 175.988 177.584 0.040 0.000 1.039 105 A CA -0.584 51.402 52.037 -0.085 0.000 0.698 105 A CB 1.420 20.186 19.000 -0.391 0.000 1.261 105 A HN 1.293 nan 8.150 nan 0.000 0.405 106 L N 2.905 124.190 121.223 0.103 0.000 2.333 106 L HA 0.852 5.193 4.340 0.000 0.000 0.280 106 L C -1.092 175.873 176.870 0.158 0.000 1.004 106 L CA -0.581 54.365 54.840 0.176 0.000 0.820 106 L CB 1.690 43.950 42.059 0.335 0.000 1.247 106 L HN 0.818 nan 8.230 nan 0.000 0.416 107 V N 6.217 126.195 119.914 0.107 0.000 2.735 107 V HA 0.544 4.664 4.120 0.000 0.000 0.310 107 V C -0.478 175.720 176.094 0.174 0.000 1.061 107 V CA -0.757 61.627 62.300 0.139 0.000 0.913 107 V CB 2.075 33.958 31.823 0.101 0.000 1.005 107 V HN 0.767 nan 8.190 nan 0.000 0.428 108 L N 5.470 126.832 121.223 0.232 0.000 2.397 108 L HA 0.407 4.747 4.340 0.000 0.000 0.271 108 L C 1.779 178.748 176.870 0.166 0.000 1.148 108 L CA 0.372 55.333 54.840 0.202 0.000 0.825 108 L CB 0.883 43.092 42.059 0.249 0.000 1.117 108 L HN 0.816 nan 8.230 nan 0.000 0.456 109 G N 0.714 109.582 108.800 0.113 0.000 2.509 109 G HA2 -0.186 3.774 3.960 0.000 0.000 0.218 109 G HA3 -0.186 3.774 3.960 0.000 0.000 0.218 109 G C 0.709 175.683 174.900 0.124 0.000 1.124 109 G CA 0.554 45.716 45.100 0.103 0.000 0.776 109 G HN 0.862 nan 8.290 nan 0.000 0.547 110 D N -0.866 119.597 120.400 0.105 0.000 2.440 110 D HA 0.028 4.668 4.640 0.000 0.000 0.216 110 D C 0.018 176.323 176.300 0.009 0.000 1.150 110 D CA -0.540 53.494 54.000 0.057 0.000 0.832 110 D CB -0.735 40.085 40.800 0.032 0.000 0.992 110 D HN 0.140 nan 8.370 nan 0.000 0.502 111 N N 0.861 119.602 118.700 0.068 0.000 2.422 111 N HA 0.305 5.045 4.740 0.000 0.000 0.266 111 N C -0.954 174.554 175.510 -0.004 0.000 1.007 111 N CA -0.475 52.579 53.050 0.007 0.000 0.941 111 N CB 1.984 40.599 38.487 0.212 0.000 1.115 111 N HN 0.099 nan 8.380 nan 0.000 0.492 112 L N 3.433 124.534 121.223 -0.204 0.000 2.317 112 L HA 0.473 4.813 4.340 0.000 0.000 0.281 112 L C -1.290 175.444 176.870 -0.227 0.000 1.024 112 L CA -0.654 54.114 54.840 -0.120 0.000 0.810 112 L CB 0.710 42.604 42.059 -0.275 0.000 1.240 112 L HN 0.490 nan 8.230 nan 0.000 0.427 113 Y N 3.374 123.714 120.300 0.065 0.000 2.536 113 Y HA 0.568 5.119 4.550 0.000 0.000 0.347 113 Y C -0.968 174.881 175.900 -0.086 0.000 1.000 113 Y CA -0.690 57.324 58.100 -0.143 0.000 1.051 113 Y CB 2.031 40.208 38.460 -0.471 0.000 1.259 113 Y HN 0.450 nan 8.280 nan 0.000 0.468 114 Y N 0.227 120.458 120.300 -0.116 0.000 2.521 114 Y HA 0.682 5.232 4.550 0.000 0.000 0.326 114 Y C -0.785 175.204 175.900 0.149 0.000 1.176 114 Y CA -0.548 57.569 58.100 0.028 0.000 1.079 114 Y CB 1.839 40.431 38.460 0.221 0.000 1.341 114 Y HN 0.864 nan 8.280 nan 0.000 0.456 115 G N 2.616 110.895 108.800 -0.869 0.000 2.347 115 G HA2 0.218 4.178 3.960 0.000 0.000 0.303 115 G HA3 0.218 4.178 3.960 0.000 0.000 0.303 115 G C -2.253 172.480 174.900 -0.278 0.000 1.481 115 G CA -1.112 43.567 45.100 -0.701 0.000 0.914 115 G HN 1.068 nan 8.290 nan 0.000 0.638 116 H N 0.756 119.604 119.070 -0.370 0.000 3.004 116 H HA 0.391 4.947 4.556 0.000 0.000 0.316 116 H C 0.766 176.084 175.328 -0.016 0.000 1.014 116 H CA 1.796 57.748 56.048 -0.159 0.000 1.454 116 H CB 0.492 30.153 29.762 -0.168 0.000 1.472 116 H HN 0.619 nan 8.280 nan 0.000 0.571 117 D N 3.064 123.181 120.400 -0.472 0.000 3.041 117 D HA -0.273 4.367 4.640 0.000 0.000 0.220 117 D C 0.852 177.243 176.300 0.152 0.000 1.157 117 D CA 0.939 54.815 54.000 -0.207 0.000 0.876 117 D CB -1.784 38.847 40.800 -0.282 0.000 1.107 117 D HN 0.497 nan 8.370 nan 0.000 0.422 118 F N 0.645 120.655 119.950 0.100 0.000 2.216 118 F HA -0.132 4.395 4.527 0.000 0.000 0.300 118 F C 2.286 178.079 175.800 -0.013 0.000 1.085 118 F CA 2.265 60.309 58.000 0.072 0.000 1.326 118 F CB -0.432 38.618 39.000 0.083 0.000 1.027 118 F HN 0.316 nan 8.300 nan 0.000 0.497 119 H N -0.648 118.392 119.070 -0.050 0.000 2.457 119 H HA -0.071 4.486 4.556 0.000 0.000 0.294 119 H C 1.819 177.043 175.328 -0.173 0.000 1.064 119 H CA 2.099 58.044 56.048 -0.171 0.000 1.330 119 H CB -0.001 29.706 29.762 -0.091 0.000 1.395 119 H HN 0.291 nan 8.280 nan 0.000 0.541 120 E N -0.257 119.838 120.200 -0.175 0.000 2.140 120 E HA 0.007 4.357 4.350 0.000 0.000 0.191 120 E C 1.995 178.471 176.600 -0.206 0.000 0.973 120 E CA 0.574 56.852 56.400 -0.203 0.000 0.829 120 E CB -0.131 29.529 29.700 -0.066 0.000 0.781 120 E HN 0.341 nan 8.360 nan 0.000 0.466 121 L N 0.649 121.777 121.223 -0.159 0.000 1.990 121 L HA -0.191 4.149 4.340 0.000 0.000 0.213 121 L C 1.859 178.551 176.870 -0.298 0.000 1.072 121 L CA 1.689 56.425 54.840 -0.173 0.000 0.755 121 L CB -0.404 41.549 42.059 -0.177 0.000 0.889 121 L HN 0.168 nan 8.230 nan 0.000 0.432 122 L N -1.037 119.886 121.223 -0.501 0.000 2.012 122 L HA -0.162 4.178 4.340 0.000 0.000 0.210 122 L C 2.523 179.150 176.870 -0.406 0.000 1.073 122 L CA 1.412 55.961 54.840 -0.485 0.000 0.748 122 L CB -1.460 40.249 42.059 -0.584 0.000 0.891 122 L HN 0.473 nan 8.230 nan 0.000 0.431 123 G N -1.160 107.391 108.800 -0.416 0.000 2.408 123 G HA2 -0.213 3.747 3.960 0.000 0.000 0.217 123 G HA3 -0.213 3.747 3.960 0.000 0.000 0.217 123 G C 1.742 176.472 174.900 -0.283 0.000 1.150 123 G CA 0.857 45.744 45.100 -0.355 0.000 0.776 123 G HN 0.325 nan 8.290 nan 0.000 0.542 124 S N 0.959 116.500 115.700 -0.265 0.000 2.368 124 S HA -0.024 4.446 4.470 0.000 0.000 0.225 124 S C 2.784 177.210 174.600 -0.289 0.000 1.030 124 S CA 1.248 59.316 58.200 -0.219 0.000 0.999 124 S CB -0.347 62.757 63.200 -0.161 0.000 0.844 124 S HN 0.572 nan 8.310 nan 0.000 0.459 125 A N 0.530 123.094 122.820 -0.427 0.000 1.898 125 A HA -0.024 4.296 4.320 0.000 0.000 0.216 125 A C 2.246 179.379 177.584 -0.751 0.000 1.181 125 A CA 1.773 53.404 52.037 -0.676 0.000 0.620 125 A CB -0.879 17.517 19.000 -1.007 0.000 0.819 125 A HN 0.450 nan 8.150 nan 0.000 0.442 126 S N -1.054 114.231 115.700 -0.691 0.000 2.453 126 S HA -0.112 4.358 4.470 0.000 0.000 0.231 126 S C 1.937 176.462 174.600 -0.126 0.000 1.005 126 S CA 1.265 59.280 58.200 -0.308 0.000 0.949 126 S CB -0.255 62.906 63.200 -0.066 0.000 0.774 126 S HN 0.677 nan 8.310 nan 0.000 0.510 127 Q N 0.078 119.780 119.800 -0.163 0.000 2.424 127 Q HA 0.181 4.521 4.340 0.000 0.000 0.204 127 Q C 0.426 176.373 176.000 -0.089 0.000 0.933 127 Q CA 0.087 55.832 55.803 -0.097 0.000 0.929 127 Q CB 0.306 28.984 28.738 -0.100 0.000 1.037 127 Q HN 0.385 nan 8.270 nan 0.000 0.511 128 R N 0.689 121.114 120.500 -0.126 0.000 2.734 128 R HA 0.015 4.356 4.340 0.000 0.000 0.266 128 R C 0.472 176.741 176.300 -0.052 0.000 1.044 128 R CA 0.617 56.660 56.100 -0.096 0.000 1.128 128 R CB 0.360 30.584 30.300 -0.127 0.000 1.010 128 R HN 0.224 nan 8.270 nan 0.000 0.461 129 Q N -0.129 119.652 119.800 -0.031 0.000 2.155 129 Q HA 0.143 4.483 4.340 0.000 0.000 0.220 129 Q C -0.332 175.673 176.000 0.008 0.000 0.819 129 Q CA 0.014 55.814 55.803 -0.005 0.000 1.032 129 Q CB 1.639 30.375 28.738 -0.003 0.000 1.151 129 Q HN 0.461 nan 8.270 nan 0.000 0.487 130 T N -1.186 113.368 114.554 -0.000 0.000 2.821 130 T HA 0.591 4.941 4.350 0.000 0.000 0.306 130 T C -0.175 174.535 174.700 0.017 0.000 1.313 130 T CA 0.417 62.532 62.100 0.025 0.000 1.012 130 T CB 1.407 70.287 68.868 0.020 0.000 1.298 130 T HN 0.458 nan 8.240 nan 0.000 0.502 131 G N 1.336 110.186 108.800 0.082 0.000 2.601 131 G HA2 0.313 4.273 3.960 0.000 0.000 0.252 131 G HA3 0.313 4.273 3.960 0.000 0.000 0.252 131 G C -0.083 174.712 174.900 -0.174 0.000 1.294 131 G CA -0.035 45.115 45.100 0.084 0.000 0.912 131 G HN 1.630 nan 8.290 nan 0.000 0.574 132 A N -1.200 121.370 122.820 -0.418 0.000 2.401 132 A HA 0.899 5.219 4.320 0.000 0.000 0.310 132 A C -0.095 177.266 177.584 -0.372 0.000 1.075 132 A CA 0.684 52.363 52.037 -0.596 0.000 0.746 132 A CB 1.871 20.243 19.000 -1.046 0.000 1.277 132 A HN 1.851 nan 8.150 nan 0.000 0.425 133 S N -0.076 115.405 115.700 -0.365 0.000 2.521 133 S HA 0.735 5.205 4.470 0.000 0.000 0.295 133 S C -0.325 174.042 174.600 -0.388 0.000 1.098 133 S CA -0.348 57.634 58.200 -0.365 0.000 0.999 133 S CB 1.494 64.446 63.200 -0.413 0.000 1.034 133 S HN 1.758 nan 8.310 nan 0.000 0.483 134 V N -0.243 119.379 119.914 -0.486 0.000 3.160 134 V HA 0.822 4.942 4.120 0.000 0.000 0.310 134 V C -1.757 173.867 176.094 -0.782 0.000 1.181 134 V CA -1.118 60.885 62.300 -0.496 0.000 1.047 134 V CB 1.472 33.203 31.823 -0.153 0.000 1.068 134 V HN 0.695 nan 8.190 nan 0.000 0.441 135 F N 1.066 120.946 119.950 -0.117 0.000 2.482 135 F HA 0.871 5.398 4.527 0.000 0.000 0.331 135 F C 0.562 176.324 175.800 -0.063 0.000 1.115 135 F CA -0.311 57.628 58.000 -0.102 0.000 0.955 135 F CB 2.049 40.948 39.000 -0.168 0.000 1.136 135 F HN 0.890 nan 8.300 nan 0.000 0.452 136 A N 3.516 126.474 122.820 0.229 0.000 2.288 136 A HA 0.639 4.959 4.320 0.000 0.000 0.320 136 A C -1.994 175.865 177.584 0.459 0.000 1.217 136 A CA -0.528 51.696 52.037 0.312 0.000 0.840 136 A CB 0.447 19.685 19.000 0.396 0.000 1.179 136 A HN 0.725 nan 8.150 nan 0.000 0.504 137 Y N 2.529 122.983 120.300 0.258 0.000 2.361 137 Y HA 0.305 4.855 4.550 0.000 0.000 0.337 137 Y C 0.166 176.155 175.900 0.148 0.000 0.965 137 Y CA -0.596 57.656 58.100 0.252 0.000 1.091 137 Y CB 1.122 39.647 38.460 0.109 0.000 1.182 137 Y HN 0.790 nan 8.280 nan 0.000 0.450 138 H N 6.117 124.954 119.070 -0.388 0.000 3.026 138 H HA 0.388 4.944 4.556 0.000 0.000 0.289 138 H C -0.759 174.356 175.328 -0.354 0.000 1.022 138 H CA 0.734 56.390 56.048 -0.653 0.000 1.477 138 H CB 0.140 29.535 29.762 -0.610 0.000 1.510 138 H HN 0.603 nan 8.280 nan 0.000 0.535 139 V N 3.294 123.024 119.914 -0.307 0.000 3.074 139 V HA 0.189 4.309 4.120 0.000 0.000 0.314 139 V C 0.886 176.930 176.094 -0.084 0.000 1.117 139 V CA -0.999 61.287 62.300 -0.022 0.000 1.014 139 V CB 1.740 33.645 31.823 0.137 0.000 1.057 139 V HN 0.589 nan 8.190 nan 0.000 0.438 140 L N 0.267 121.510 121.223 0.034 0.000 2.109 140 L HA 0.296 4.636 4.340 0.000 0.000 0.207 140 L C 0.979 177.866 176.870 0.028 0.000 1.086 140 L CA 1.832 56.690 54.840 0.030 0.000 0.760 140 L CB -0.251 41.834 42.059 0.043 0.000 0.910 140 L HN 0.867 nan 8.230 nan 0.000 0.437 141 D N 0.089 120.534 120.400 0.074 0.000 2.517 141 D HA 0.203 4.843 4.640 0.000 0.000 0.301 141 D C -1.818 174.558 176.300 0.128 0.000 1.202 141 D CA -1.163 52.877 54.000 0.067 0.000 0.910 141 D CB 1.065 41.889 40.800 0.039 0.000 1.021 141 D HN 0.170 nan 8.370 nan 0.000 0.499 142 P HA -0.187 nan 4.420 nan 0.000 0.218 142 P C 1.527 178.917 177.300 0.150 0.000 1.148 142 P CA 0.998 64.213 63.100 0.191 0.000 0.822 142 P CB 0.320 32.071 31.700 0.085 0.000 0.784 143 E N 1.353 121.586 120.200 0.056 0.000 2.253 143 E HA -0.233 4.117 4.350 0.000 0.000 0.202 143 E C 1.536 178.102 176.600 -0.057 0.000 1.014 143 E CA 1.313 57.718 56.400 0.009 0.000 0.823 143 E CB -1.035 28.660 29.700 -0.007 0.000 0.736 143 E HN 0.353 nan 8.360 nan 0.000 0.478 144 R N -0.633 119.766 120.500 -0.168 0.000 2.313 144 R HA 0.152 4.492 4.340 0.000 0.000 0.199 144 R C 0.230 176.130 176.300 -0.667 0.000 0.958 144 R CA 0.312 56.143 56.100 -0.448 0.000 1.047 144 R CB 0.088 30.005 30.300 -0.639 0.000 0.955 144 R HN 0.233 nan 8.270 nan 0.000 0.481 145 Y N -1.218 119.142 120.300 0.099 0.000 2.857 145 Y HA 0.463 5.013 4.550 0.000 0.000 0.318 145 Y C 0.941 176.916 175.900 0.124 0.000 1.313 145 Y CA -1.452 56.736 58.100 0.146 0.000 1.117 145 Y CB 0.598 39.195 38.460 0.229 0.000 1.344 145 Y HN -0.151 nan 8.280 nan 0.000 0.525 146 G N 0.562 109.577 108.800 0.358 0.000 2.380 146 G HA2 0.460 4.420 3.960 0.000 0.000 0.262 146 G HA3 0.460 4.420 3.960 0.000 0.000 0.262 146 G C -1.373 173.653 174.900 0.209 0.000 1.243 146 G CA -0.168 45.071 45.100 0.232 0.000 0.865 146 G HN 0.299 nan 8.290 nan 0.000 0.513 147 V N 3.178 123.176 119.914 0.140 0.000 2.487 147 V HA 0.429 4.549 4.120 0.000 0.000 0.298 147 V C -0.129 175.991 176.094 0.043 0.000 1.028 147 V CA -0.884 61.485 62.300 0.115 0.000 0.860 147 V CB 1.606 33.489 31.823 0.101 0.000 0.991 147 V HN 0.594 nan 8.190 nan 0.000 0.427 148 V N 5.112 125.031 119.914 0.008 0.000 2.398 148 V HA 0.582 4.702 4.120 0.000 0.000 0.286 148 V C -0.116 175.802 176.094 -0.293 0.000 1.026 148 V CA -0.166 62.022 62.300 -0.187 0.000 0.868 148 V CB 1.627 33.277 31.823 -0.289 0.000 0.982 148 V HN 1.045 nan 8.190 nan 0.000 0.443 149 E N 5.648 125.659 120.200 -0.316 0.000 2.204 149 E HA 0.504 4.854 4.350 0.000 0.000 0.276 149 E C -1.726 174.623 176.600 -0.418 0.000 0.974 149 E CA -0.565 55.701 56.400 -0.223 0.000 0.815 149 E CB 1.381 31.041 29.700 -0.066 0.000 1.119 149 E HN 0.609 nan 8.360 nan 0.000 0.393 150 F N 2.242 122.204 119.950 0.020 0.000 2.546 150 F HA 0.216 4.743 4.527 0.000 0.000 0.320 150 F C 0.409 176.211 175.800 0.003 0.000 1.076 150 F CA -0.950 57.045 58.000 -0.009 0.000 0.928 150 F CB 1.217 40.187 39.000 -0.050 0.000 1.189 150 F HN 0.497 nan 8.300 nan 0.000 0.465 151 D N 0.457 120.968 120.400 0.185 0.000 0.000 151 D HA 0.028 4.668 4.640 0.000 0.000 0.000 151 D C 0.836 177.195 176.300 0.098 0.000 0.000 151 D CA -0.229 53.838 54.000 0.110 0.000 0.000 151 D CB 0.546 41.389 40.800 0.071 0.000 0.000 151 D HN 0.339 nan 8.370 nan 0.000 0.000 152 Q N -0.485 119.352 119.800 0.061 0.000 2.224 152 Q HA 0.020 4.360 4.340 0.000 0.000 0.203 152 Q C 1.854 177.869 176.000 0.024 0.000 0.970 152 Q CA 1.542 57.369 55.803 0.041 0.000 0.865 152 Q CB -0.513 28.244 28.738 0.031 0.000 0.922 152 Q HN 0.770 nan 8.270 nan 0.000 0.445 153 G N -1.126 107.691 108.800 0.028 0.000 3.141 153 G HA2 0.281 4.241 3.960 0.000 0.000 0.218 153 G HA3 0.281 4.241 3.960 0.000 0.000 0.218 153 G C 0.863 175.763 174.900 0.001 0.000 1.170 153 G CA 0.354 45.460 45.100 0.011 0.000 0.769 153 G HN 0.435 nan 8.290 nan 0.000 0.546 154 G N -0.173 108.634 108.800 0.011 0.000 2.157 154 G HA2 -0.278 3.682 3.960 0.000 0.000 0.248 154 G HA3 -0.278 3.682 3.960 0.000 0.000 0.248 154 G C 0.385 175.342 174.900 0.094 0.000 0.979 154 G CA 0.367 45.437 45.100 -0.049 0.000 0.650 154 G HN 0.639 nan 8.290 nan 0.000 0.529 155 K N 1.096 121.584 120.400 0.146 0.000 2.339 155 K HA 0.614 4.934 4.320 0.000 0.000 0.286 155 K C 0.921 177.659 176.600 0.231 0.000 1.050 155 K CA 0.117 56.503 56.287 0.166 0.000 0.956 155 K CB 0.465 33.014 32.500 0.082 0.000 0.990 155 K HN 0.569 nan 8.250 nan 0.000 0.475 156 A N 5.377 128.307 122.820 0.184 0.000 2.522 156 A HA 0.129 4.449 4.320 0.000 0.000 0.256 156 A C 0.929 178.469 177.584 -0.075 0.000 1.086 156 A CA -0.051 51.917 52.037 -0.114 0.000 0.763 156 A CB -0.457 18.434 19.000 -0.181 0.000 1.024 156 A HN 0.917 nan 8.150 nan 0.000 0.502 157 I N 0.543 121.052 120.570 -0.101 0.000 4.323 157 I HA 0.278 4.448 4.170 0.000 0.000 0.328 157 I C 0.511 176.595 176.117 -0.055 0.000 1.310 157 I CA 0.431 61.703 61.300 -0.048 0.000 1.186 157 I CB 0.214 38.207 38.000 -0.012 0.000 1.130 157 I HN 0.525 nan 8.210 nan 0.000 0.411 158 S N 1.099 116.744 115.700 -0.091 0.000 2.537 158 S HA 0.726 5.196 4.470 0.000 0.000 0.270 158 S C -1.196 173.361 174.600 -0.073 0.000 1.142 158 S CA -0.727 57.438 58.200 -0.058 0.000 0.870 158 S CB 2.100 65.281 63.200 -0.033 0.000 1.112 158 S HN 0.218 nan 8.310 nan 0.000 0.466 159 L N 1.742 122.946 121.223 -0.032 0.000 2.362 159 L HA 0.669 5.009 4.340 0.000 0.000 0.275 159 L C -0.350 176.528 176.870 0.015 0.000 0.998 159 L CA -0.418 54.417 54.840 -0.009 0.000 0.820 159 L CB 1.955 44.022 42.059 0.012 0.000 1.270 159 L HN 0.769 nan 8.230 nan 0.000 0.415 160 E N 1.717 121.935 120.200 0.030 0.000 2.248 160 E HA 0.271 4.621 4.350 0.000 0.000 0.267 160 E C -1.315 175.321 176.600 0.059 0.000 0.877 160 E CA -0.850 55.573 56.400 0.038 0.000 0.759 160 E CB 2.910 32.630 29.700 0.032 0.000 1.182 160 E HN 0.369 nan 8.360 nan 0.000 0.418 161 E N 2.924 123.157 120.200 0.056 0.000 2.152 161 E HA 0.073 4.423 4.350 0.000 0.000 0.285 161 E C -0.999 175.632 176.600 0.051 0.000 1.043 161 E CA -0.137 56.304 56.400 0.068 0.000 0.839 161 E CB 0.193 29.931 29.700 0.063 0.000 1.069 161 E HN 0.386 nan 8.360 nan 0.000 0.399 162 K N 3.575 124.010 120.400 0.058 0.000 3.278 162 K HA -0.142 4.178 4.320 0.000 0.000 0.270 162 K C -2.240 174.372 176.600 0.020 0.000 0.955 162 K CA 0.590 56.893 56.287 0.026 0.000 0.723 162 K CB -1.316 31.183 32.500 -0.002 0.000 1.382 162 K HN 0.550 nan 8.250 nan 0.000 0.461 163 P HA -0.015 nan 4.420 nan 0.000 0.275 163 P C 0.892 178.201 177.300 0.016 0.000 1.227 163 P CA -0.128 62.986 63.100 0.023 0.000 0.781 163 P CB 0.815 32.533 31.700 0.030 0.000 0.906 164 L N 1.257 122.487 121.223 0.011 0.000 2.141 164 L HA -0.081 4.259 4.340 0.000 0.000 0.209 164 L C 1.031 177.908 176.870 0.011 0.000 1.094 164 L CA 1.571 56.415 54.840 0.007 0.000 0.763 164 L CB -0.266 41.795 42.059 0.005 0.000 0.908 164 L HN 0.457 nan 8.230 nan 0.000 0.437 165 E N 0.223 120.432 120.200 0.016 0.000 2.683 165 E HA 0.244 4.594 4.350 0.000 0.000 0.224 165 E C -2.297 174.318 176.600 0.025 0.000 1.046 165 E CA -1.915 54.496 56.400 0.019 0.000 0.811 165 E CB 0.847 30.557 29.700 0.018 0.000 1.296 165 E HN 0.048 nan 8.360 nan 0.000 0.421 166 P HA -0.023 nan 4.420 nan 0.000 0.265 166 P C 0.161 177.485 177.300 0.041 0.000 1.193 166 P CA 0.066 63.189 63.100 0.038 0.000 0.765 166 P CB 0.836 32.561 31.700 0.041 0.000 0.823 167 K N 0.489 120.916 120.400 0.045 0.000 2.486 167 K HA 0.080 4.400 4.320 0.000 0.000 0.194 167 K C 0.816 177.463 176.600 0.078 0.000 1.033 167 K CA 0.471 56.789 56.287 0.052 0.000 1.004 167 K CB 0.101 32.625 32.500 0.039 0.000 0.798 167 K HN 0.663 nan 8.250 nan 0.000 0.495 168 S N -1.388 114.365 115.700 0.088 0.000 2.661 168 S HA 0.263 4.733 4.470 0.000 0.000 0.268 168 S C -0.685 173.947 174.600 0.053 0.000 1.162 168 S CA -1.063 57.215 58.200 0.130 0.000 0.817 168 S CB 0.767 64.127 63.200 0.267 0.000 1.141 168 S HN -0.071 nan 8.310 nan 0.000 0.477 169 N N -0.047 118.623 118.700 -0.050 0.000 2.251 169 N HA 0.245 4.985 4.740 0.000 0.000 0.217 169 N C -1.501 173.671 175.510 -0.563 0.000 1.124 169 N CA 0.160 52.992 53.050 -0.362 0.000 0.843 169 N CB -0.098 37.977 38.487 -0.687 0.000 1.024 169 N HN 0.547 nan 8.380 nan 0.000 0.501 170 Y N 0.926 121.233 120.300 0.011 0.000 2.434 170 Y HA 0.463 5.013 4.550 0.000 0.000 0.341 170 Y C 0.505 176.472 175.900 0.111 0.000 0.965 170 Y CA -0.863 57.304 58.100 0.112 0.000 1.205 170 Y CB 0.875 39.518 38.460 0.305 0.000 1.121 170 Y HN -0.052 nan 8.280 nan 0.000 0.507 171 A N 3.089 126.019 122.820 0.183 0.000 2.340 171 A HA 0.560 4.880 4.320 0.000 0.000 0.268 171 A C -0.497 177.135 177.584 0.079 0.000 1.100 171 A CA -0.597 51.539 52.037 0.166 0.000 0.803 171 A CB 0.398 19.476 19.000 0.129 0.000 1.043 171 A HN 0.516 nan 8.150 nan 0.000 0.488 172 V N 3.160 123.114 119.914 0.067 0.000 2.408 172 V HA 0.296 4.416 4.120 0.000 0.000 0.267 172 V C 1.157 177.140 176.094 -0.184 0.000 1.047 172 V CA 0.184 62.487 62.300 0.006 0.000 0.937 172 V CB 0.533 32.426 31.823 0.117 0.000 0.999 172 V HN 1.106 nan 8.190 nan 0.000 0.472 173 T N 2.008 116.272 114.554 -0.483 0.000 2.788 173 T HA 0.313 4.663 4.350 0.000 0.000 0.287 173 T C 1.058 175.506 174.700 -0.421 0.000 1.007 173 T CA 0.019 61.571 62.100 -0.913 0.000 1.005 173 T CB 1.215 69.200 68.868 -1.471 0.000 1.012 173 T HN 0.822 nan 8.240 nan 0.000 0.530 174 G N 0.633 109.374 108.800 -0.098 0.000 3.263 174 G HA2 0.431 4.391 3.960 0.000 0.000 0.246 174 G HA3 0.431 4.391 3.960 0.000 0.000 0.246 174 G C -0.546 174.255 174.900 -0.165 0.000 0.982 174 G CA -0.275 44.837 45.100 0.020 0.000 1.897 174 G HN 0.719 nan 8.290 nan 0.000 0.624 175 L N 0.412 121.210 121.223 -0.709 0.000 2.562 175 L HA 0.654 4.995 4.340 0.000 0.000 0.266 175 L C -1.948 174.543 176.870 -0.633 0.000 0.949 175 L CA -1.437 53.154 54.840 -0.414 0.000 0.879 175 L CB 1.328 43.276 42.059 -0.186 0.000 1.278 175 L HN 0.184 nan 8.230 nan 0.000 0.404 176 Y N 4.656 124.872 120.300 -0.140 0.000 2.433 176 Y HA 0.668 5.218 4.550 0.000 0.000 0.337 176 Y C -1.061 174.497 175.900 -0.570 0.000 1.026 176 Y CA -0.687 57.245 58.100 -0.280 0.000 1.037 176 Y CB 1.911 40.306 38.460 -0.107 0.000 1.245 176 Y HN 0.376 nan 8.280 nan 0.000 0.443 177 F N 2.692 122.367 119.950 -0.458 0.000 2.482 177 F HA 0.643 5.170 4.527 0.000 0.000 0.331 177 F C -0.855 174.529 175.800 -0.693 0.000 1.115 177 F CA -1.272 56.502 58.000 -0.377 0.000 0.955 177 F CB 1.306 40.169 39.000 -0.228 0.000 1.136 177 F HN 0.360 nan 8.300 nan 0.000 0.452 178 Y N 0.878 121.233 120.300 0.091 0.000 2.524 178 Y HA 0.326 4.876 4.550 0.000 0.000 0.347 178 Y C -0.113 175.803 175.900 0.027 0.000 1.005 178 Y CA -1.408 56.663 58.100 -0.049 0.000 1.025 178 Y CB 1.594 39.991 38.460 -0.106 0.000 1.275 178 Y HN 0.608 nan 8.280 nan 0.000 0.460 179 D N -0.218 120.307 120.400 0.209 0.000 2.453 179 D HA 0.040 4.680 4.640 0.000 0.000 0.282 179 D C 0.404 176.800 176.300 0.160 0.000 1.222 179 D CA -0.178 53.921 54.000 0.166 0.000 1.079 179 D CB 0.415 41.304 40.800 0.149 0.000 1.128 179 D HN 0.638 nan 8.370 nan 0.000 0.568 180 Q N -1.347 118.517 119.800 0.106 0.000 2.482 180 Q HA -0.044 4.296 4.340 0.000 0.000 0.209 180 Q C 1.689 177.711 176.000 0.036 0.000 0.961 180 Q CA 0.490 56.332 55.803 0.064 0.000 0.945 180 Q CB 0.015 28.777 28.738 0.039 0.000 1.012 180 Q HN 0.470 nan 8.270 nan 0.000 0.515 181 Q N -0.564 119.273 119.800 0.061 0.000 2.378 181 Q HA -0.062 4.278 4.340 0.000 0.000 0.205 181 Q C 2.054 177.985 176.000 -0.115 0.000 0.954 181 Q CA 0.572 56.350 55.803 -0.041 0.000 0.901 181 Q CB 0.163 28.829 28.738 -0.119 0.000 0.981 181 Q HN 0.208 nan 8.270 nan 0.000 0.483 182 V N 0.052 119.908 119.914 -0.096 0.000 2.358 182 V HA -0.202 3.918 4.120 0.000 0.000 0.246 182 V C 2.032 177.924 176.094 -0.336 0.000 1.047 182 V CA 1.314 63.401 62.300 -0.355 0.000 1.035 182 V CB -0.083 31.247 31.823 -0.822 0.000 0.658 182 V HN 0.174 nan 8.190 nan 0.000 0.452 183 V N 0.612 120.426 119.914 -0.166 0.000 2.287 183 V HA -0.246 3.874 4.120 0.000 0.000 0.248 183 V C 2.339 178.396 176.094 -0.060 0.000 1.053 183 V CA 2.549 64.822 62.300 -0.046 0.000 1.027 183 V CB -0.783 31.059 31.823 0.032 0.000 0.646 183 V HN 0.609 nan 8.190 nan 0.000 0.447 184 D N -0.493 119.860 120.400 -0.079 0.000 2.219 184 D HA -0.053 4.587 4.640 0.000 0.000 0.205 184 D C 2.022 178.260 176.300 -0.104 0.000 0.970 184 D CA 0.975 54.930 54.000 -0.075 0.000 0.851 184 D CB -0.052 40.706 40.800 -0.070 0.000 0.943 184 D HN 0.410 nan 8.370 nan 0.000 0.488 185 I N 0.941 121.415 120.570 -0.160 0.000 2.233 185 I HA -0.206 3.964 4.170 0.000 0.000 0.243 185 I C 2.430 178.472 176.117 -0.127 0.000 1.093 185 I CA 0.815 62.009 61.300 -0.176 0.000 1.380 185 I CB -0.106 37.730 38.000 -0.273 0.000 1.067 185 I HN -0.081 nan 8.210 nan 0.000 0.413 186 A N 0.633 123.377 122.820 -0.126 0.000 1.902 186 A HA -0.209 4.111 4.320 0.000 0.000 0.217 186 A C 2.353 179.924 177.584 -0.023 0.000 1.181 186 A CA 1.400 53.403 52.037 -0.057 0.000 0.623 186 A CB -0.599 18.405 19.000 0.007 0.000 0.818 186 A HN 0.292 nan 8.150 nan 0.000 0.443 187 R N -0.626 119.860 120.500 -0.023 0.000 2.200 187 R HA -0.122 4.219 4.340 0.000 0.000 0.234 187 R C 0.448 176.737 176.300 -0.020 0.000 1.127 187 R CA 1.396 57.489 56.100 -0.012 0.000 0.989 187 R CB -0.142 30.151 30.300 -0.013 0.000 0.869 187 R HN 0.447 nan 8.270 nan 0.000 0.459 188 D N -0.327 120.052 120.400 -0.034 0.000 2.369 188 D HA 0.097 4.737 4.640 0.000 0.000 0.211 188 D C 0.222 176.504 176.300 -0.030 0.000 1.077 188 D CA 0.113 54.093 54.000 -0.033 0.000 0.842 188 D CB 0.333 41.106 40.800 -0.045 0.000 0.947 188 D HN 0.079 nan 8.370 nan 0.000 0.509 189 L N 1.110 122.316 121.223 -0.028 0.000 2.461 189 L HA 0.115 4.455 4.340 0.000 0.000 0.272 189 L C 0.780 177.643 176.870 -0.011 0.000 1.197 189 L CA 0.166 54.993 54.840 -0.021 0.000 0.836 189 L CB 0.581 42.630 42.059 -0.018 0.000 1.105 189 L HN -0.335 nan 8.230 nan 0.000 0.477 190 K N 2.418 122.812 120.400 -0.009 0.000 2.203 190 K HA 0.501 4.822 4.320 0.000 0.000 0.251 190 K C -2.362 174.237 176.600 -0.001 0.000 0.944 190 K CA -1.972 54.313 56.287 -0.004 0.000 0.829 190 K CB 1.409 33.906 32.500 -0.005 0.000 1.125 190 K HN 0.210 nan 8.250 nan 0.000 0.430 191 P HA 0.004 nan 4.420 nan 0.000 0.269 191 P C -0.042 177.261 177.300 0.005 0.000 1.209 191 P CA -0.089 63.014 63.100 0.005 0.000 0.776 191 P CB 0.511 32.214 31.700 0.006 0.000 0.876 192 S N 2.426 118.130 115.700 0.007 0.000 2.655 192 S HA 0.316 4.786 4.470 0.000 0.000 0.265 192 S C -1.618 172.987 174.600 0.007 0.000 1.240 192 S CA -0.949 57.256 58.200 0.008 0.000 0.986 192 S CB 0.015 63.222 63.200 0.012 0.000 0.985 192 S HN 0.200 nan 8.310 nan 0.000 0.562 193 P HA -0.097 nan 4.420 nan 0.000 0.216 193 P C 1.246 178.550 177.300 0.006 0.000 1.153 193 P CA 1.334 64.437 63.100 0.006 0.000 0.858 193 P CB -0.050 31.654 31.700 0.006 0.000 0.789 194 R N -1.643 118.861 120.500 0.007 0.000 2.303 194 R HA -0.008 4.332 4.340 0.000 0.000 0.225 194 R C 1.374 177.678 176.300 0.008 0.000 1.114 194 R CA 1.009 57.113 56.100 0.007 0.000 1.007 194 R CB -0.925 29.380 30.300 0.009 0.000 0.861 194 R HN 0.257 nan 8.270 nan 0.000 0.471 195 G N 0.856 109.661 108.800 0.008 0.000 2.137 195 G HA2 -0.223 3.737 3.960 0.000 0.000 0.237 195 G HA3 -0.223 3.737 3.960 0.000 0.000 0.237 195 G C -0.420 174.487 174.900 0.010 0.000 1.002 195 G CA -0.045 45.060 45.100 0.009 0.000 0.702 195 G HN 0.321 nan 8.290 nan 0.000 0.515 196 E N -0.484 119.723 120.200 0.012 0.000 2.317 196 E HA 0.507 4.857 4.350 0.000 0.000 0.270 196 E C 0.046 176.654 176.600 0.014 0.000 0.885 196 E CA -0.997 55.412 56.400 0.014 0.000 0.760 196 E CB 1.793 31.504 29.700 0.018 0.000 1.227 196 E HN 0.218 nan 8.360 nan 0.000 0.434 197 L N 2.395 123.627 121.223 0.015 0.000 2.315 197 L HA 0.173 4.513 4.340 0.000 0.000 0.283 197 L C 0.448 177.329 176.870 0.018 0.000 1.089 197 L CA -0.212 54.637 54.840 0.014 0.000 0.833 197 L CB 0.076 42.145 42.059 0.016 0.000 1.170 197 L HN 0.192 nan 8.230 nan 0.000 0.442 198 E N 2.839 123.048 120.200 0.016 0.000 2.227 198 E HA 0.070 4.420 4.350 0.000 0.000 0.282 198 E C 0.808 177.413 176.600 0.008 0.000 1.015 198 E CA -0.464 55.948 56.400 0.020 0.000 0.823 198 E CB 2.469 32.184 29.700 0.025 0.000 1.081 198 E HN 0.462 nan 8.360 nan 0.000 0.396 199 I N 3.029 123.594 120.570 -0.008 0.000 2.335 199 I HA -0.267 3.903 4.170 0.000 0.000 0.251 199 I C 1.873 177.983 176.117 -0.012 0.000 1.129 199 I CA 1.750 63.007 61.300 -0.071 0.000 1.402 199 I CB -0.192 37.644 38.000 -0.274 0.000 1.069 199 I HN 0.464 nan 8.210 nan 0.000 0.424 200 T N 0.280 114.857 114.554 0.037 0.000 2.788 200 T HA -0.161 4.189 4.350 0.000 0.000 0.268 200 T C 1.499 176.230 174.700 0.052 0.000 1.044 200 T CA 1.665 63.806 62.100 0.069 0.000 1.139 200 T CB -0.320 68.596 68.868 0.080 0.000 0.867 200 T HN 0.366 nan 8.240 nan 0.000 0.454 201 D N 0.604 121.022 120.400 0.029 0.000 2.144 201 D HA -0.024 4.617 4.640 0.000 0.000 0.200 201 D C 2.214 178.520 176.300 0.010 0.000 0.978 201 D CA 0.465 54.474 54.000 0.015 0.000 0.833 201 D CB -0.450 40.351 40.800 0.001 0.000 0.961 201 D HN 0.207 nan 8.370 nan 0.000 0.470 202 V N 1.520 121.436 119.914 0.003 0.000 2.295 202 V HA -0.225 3.895 4.120 0.000 0.000 0.246 202 V C 2.041 178.222 176.094 0.146 0.000 1.049 202 V CA 1.470 63.767 62.300 -0.004 0.000 1.024 202 V CB -0.419 31.348 31.823 -0.094 0.000 0.648 202 V HN 0.167 nan 8.190 nan 0.000 0.447 203 N N 0.050 118.850 118.700 0.167 0.000 2.188 203 N HA -0.150 4.590 4.740 0.000 0.000 0.184 203 N C 1.972 177.587 175.510 0.175 0.000 1.018 203 N CA 1.264 54.452 53.050 0.229 0.000 0.858 203 N CB -0.447 38.148 38.487 0.180 0.000 0.989 203 N HN 0.419 nan 8.380 nan 0.000 0.426 204 R N 0.710 121.269 120.500 0.098 0.000 2.120 204 R HA 0.004 4.345 4.340 0.000 0.000 0.234 204 R C 1.886 178.212 176.300 0.044 0.000 1.123 204 R CA 1.186 57.321 56.100 0.058 0.000 0.975 204 R CB -0.081 30.238 30.300 0.030 0.000 0.866 204 R HN 0.175 nan 8.270 nan 0.000 0.446 205 A N -0.255 122.580 122.820 0.025 0.000 1.930 205 A HA -0.157 4.163 4.320 0.000 0.000 0.217 205 A C 1.795 179.341 177.584 -0.062 0.000 1.175 205 A CA 1.012 53.017 52.037 -0.053 0.000 0.627 205 A CB -0.634 18.293 19.000 -0.121 0.000 0.815 205 A HN 0.439 nan 8.150 nan 0.000 0.443 206 Y N -0.960 119.337 120.300 -0.005 0.000 2.200 206 Y HA -0.145 4.405 4.550 0.000 0.000 0.290 206 Y C 2.266 178.167 175.900 0.002 0.000 1.137 206 Y CA 1.430 59.534 58.100 0.008 0.000 1.163 206 Y CB -0.274 38.214 38.460 0.046 0.000 0.988 206 Y HN 0.349 nan 8.280 nan 0.000 0.518 207 L N 0.558 121.871 121.223 0.151 0.000 2.017 207 L HA -0.213 4.127 4.340 0.000 0.000 0.208 207 L C 1.943 178.837 176.870 0.040 0.000 1.073 207 L CA 1.882 56.768 54.840 0.076 0.000 0.745 207 L CB -0.623 41.464 42.059 0.047 0.000 0.894 207 L HN 0.174 nan 8.230 nan 0.000 0.432 208 E N -0.709 119.506 120.200 0.024 0.000 2.267 208 E HA -0.216 4.134 4.350 0.000 0.000 0.197 208 E C 1.850 178.449 176.600 -0.002 0.000 0.998 208 E CA 0.991 57.392 56.400 0.003 0.000 0.830 208 E CB -0.039 29.654 29.700 -0.011 0.000 0.751 208 E HN 0.480 nan 8.360 nan 0.000 0.491 209 R N -0.712 119.789 120.500 0.001 0.000 2.334 209 R HA 0.111 4.451 4.340 0.000 0.000 0.220 209 R C 0.762 177.075 176.300 0.021 0.000 0.917 209 R CA 0.427 56.526 56.100 -0.001 0.000 1.073 209 R CB 0.683 30.968 30.300 -0.026 0.000 1.056 209 R HN 0.152 nan 8.270 nan 0.000 0.506 210 G N 1.667 110.486 108.800 0.032 0.000 2.246 210 G HA2 -0.305 3.655 3.960 0.000 0.000 0.273 210 G HA3 -0.305 3.655 3.960 0.000 0.000 0.273 210 G C 0.221 175.150 174.900 0.049 0.000 1.055 210 G CA 0.194 45.314 45.100 0.032 0.000 0.851 210 G HN 0.453 nan 8.290 nan 0.000 0.500 211 Q N -1.564 118.290 119.800 0.091 0.000 2.055 211 Q HA 0.368 4.708 4.340 0.000 0.000 0.226 211 Q C -0.069 176.014 176.000 0.138 0.000 0.805 211 Q CA -0.459 55.421 55.803 0.128 0.000 1.072 211 Q CB 1.030 29.885 28.738 0.195 0.000 1.219 211 Q HN 0.423 nan 8.270 nan 0.000 0.451 212 L N 0.936 122.207 121.223 0.081 0.000 2.280 212 L HA 0.464 4.804 4.340 0.000 0.000 0.287 212 L C -0.548 176.297 176.870 -0.042 0.000 1.023 212 L CA -0.138 54.707 54.840 0.009 0.000 0.819 212 L CB 1.844 43.930 42.059 0.045 0.000 1.212 212 L HN -0.111 nan 8.230 nan 0.000 0.420 213 S N 4.601 120.238 115.700 -0.106 0.000 2.439 213 S HA 0.561 5.031 4.470 0.000 0.000 0.282 213 S C -0.580 173.917 174.600 -0.173 0.000 1.170 213 S CA -0.581 57.542 58.200 -0.128 0.000 1.054 213 S CB 0.354 63.453 63.200 -0.169 0.000 0.956 213 S HN 0.465 nan 8.310 nan 0.000 0.490 214 V N 6.507 126.361 119.914 -0.101 0.000 2.328 214 V HA 0.447 4.567 4.120 0.000 0.000 0.278 214 V C -0.117 175.942 176.094 -0.059 0.000 1.021 214 V CA -0.708 61.544 62.300 -0.080 0.000 0.838 214 V CB 1.196 33.047 31.823 0.046 0.000 0.999 214 V HN 0.773 nan 8.190 nan 0.000 0.447 215 E N 4.081 124.182 120.200 -0.166 0.000 2.191 215 E HA 0.442 4.792 4.350 0.000 0.000 0.278 215 E C -0.520 176.132 176.600 0.087 0.000 0.972 215 E CA -0.857 55.507 56.400 -0.059 0.000 0.804 215 E CB 2.511 32.152 29.700 -0.099 0.000 1.110 215 E HN 0.335 nan 8.360 nan 0.000 0.394 216 I N 2.740 123.353 120.570 0.072 0.000 2.556 216 I HA 0.080 4.250 4.170 0.000 0.000 0.284 216 I C 0.658 176.905 176.117 0.217 0.000 1.114 216 I CA 0.051 61.415 61.300 0.107 0.000 1.418 216 I CB 0.019 38.012 38.000 -0.013 0.000 1.394 216 I HN 0.453 nan 8.210 nan 0.000 0.552 217 M N 6.387 126.161 119.600 0.290 0.000 2.061 217 M HA 0.488 4.969 4.480 0.000 0.000 0.346 217 M C 0.355 176.914 176.300 0.432 0.000 1.112 217 M CA -0.380 55.084 55.300 0.273 0.000 1.021 217 M CB 0.749 33.444 32.600 0.158 0.000 1.530 217 M HN 0.677 nan 8.290 nan 0.000 0.437 218 G N 3.736 112.814 108.800 0.463 0.000 2.634 218 G HA2 0.163 4.123 3.960 0.000 0.000 0.255 218 G HA3 0.163 4.123 3.960 0.000 0.000 0.255 218 G C 0.654 175.742 174.900 0.313 0.000 1.205 218 G CA -0.681 44.617 45.100 0.330 0.000 0.884 218 G HN 0.988 nan 8.290 nan 0.000 0.549 219 R N -0.416 120.157 120.500 0.121 0.000 2.241 219 R HA -0.011 4.329 4.340 0.000 0.000 0.224 219 R C 2.017 178.388 176.300 0.119 0.000 1.101 219 R CA 1.257 57.384 56.100 0.045 0.000 0.995 219 R CB -0.471 29.807 30.300 -0.037 0.000 0.870 219 R HN 0.493 nan 8.270 nan 0.000 0.463 220 G N 0.452 109.301 108.800 0.081 0.000 2.509 220 G HA2 -0.156 3.804 3.960 0.000 0.000 0.218 220 G HA3 -0.156 3.804 3.960 0.000 0.000 0.218 220 G C -0.075 174.802 174.900 -0.037 0.000 1.124 220 G CA 0.117 45.209 45.100 -0.012 0.000 0.776 220 G HN 0.263 nan 8.290 nan 0.000 0.547 221 Y N 0.215 120.636 120.300 0.202 0.000 2.301 221 Y HA 0.516 5.066 4.550 0.000 0.000 0.325 221 Y C 0.583 176.674 175.900 0.318 0.000 1.203 221 Y CA -0.679 57.542 58.100 0.201 0.000 1.255 221 Y CB 1.357 39.920 38.460 0.171 0.000 1.232 221 Y HN 0.090 nan 8.280 nan 0.000 0.501 222 A N 2.998 126.060 122.820 0.403 0.000 2.260 222 A HA 0.416 4.737 4.320 0.000 0.000 0.314 222 A C -1.766 175.804 177.584 -0.023 0.000 1.257 222 A CA -0.445 51.705 52.037 0.188 0.000 0.871 222 A CB -0.074 18.918 19.000 -0.012 0.000 1.166 222 A HN 0.778 nan 8.150 nan 0.000 0.522 223 W N 4.823 125.798 121.300 -0.542 0.000 2.424 223 W HA 0.647 5.307 4.660 0.000 0.000 0.318 223 W C -1.886 174.268 176.519 -0.607 0.000 1.016 223 W CA -0.947 55.892 57.345 -0.844 0.000 1.268 223 W CB 0.859 29.512 29.460 -1.346 0.000 1.297 223 W HN 0.532 nan 8.180 nan 0.000 0.428 224 L N 5.863 126.507 121.223 -0.966 0.000 2.370 224 L HA 0.442 4.782 4.340 0.000 0.000 0.266 224 L C -0.612 175.723 176.870 -0.891 0.000 1.002 224 L CA -1.017 53.311 54.840 -0.853 0.000 0.818 224 L CB 2.115 43.835 42.059 -0.565 0.000 1.325 224 L HN 0.280 nan 8.230 nan 0.000 0.418 225 D N 0.535 120.508 120.400 -0.712 0.000 2.481 225 D HA 0.183 4.823 4.640 0.000 0.000 0.246 225 D C 0.204 176.338 176.300 -0.277 0.000 1.109 225 D CA -0.400 53.314 54.000 -0.476 0.000 0.845 225 D CB 1.884 42.413 40.800 -0.450 0.000 1.160 225 D HN 0.562 nan 8.370 nan 0.000 0.534 226 T N 0.961 115.395 114.554 -0.201 0.000 3.418 226 T HA 0.317 4.667 4.350 0.000 0.000 0.239 226 T C 1.417 176.060 174.700 -0.096 0.000 0.905 226 T CA -0.269 61.747 62.100 -0.140 0.000 0.929 226 T CB 0.028 68.822 68.868 -0.123 0.000 1.121 226 T HN 0.364 nan 8.240 nan 0.000 0.608 227 G N 1.453 110.189 108.800 -0.105 0.000 2.623 227 G HA2 0.228 4.189 3.960 0.000 0.000 0.214 227 G HA3 0.228 4.189 3.960 0.000 0.000 0.214 227 G C 0.683 175.499 174.900 -0.139 0.000 1.138 227 G CA 0.445 45.488 45.100 -0.096 0.000 0.794 227 G HN 0.724 nan 8.290 nan 0.000 0.535 228 T N -4.272 110.193 114.554 -0.148 0.000 2.916 228 T HA 0.411 4.761 4.350 0.000 0.000 0.292 228 T C 0.906 175.532 174.700 -0.124 0.000 1.064 228 T CA -0.696 61.273 62.100 -0.217 0.000 1.011 228 T CB 1.668 70.435 68.868 -0.168 0.000 1.152 228 T HN 0.055 nan 8.240 nan 0.000 0.510 229 H N 0.864 119.911 119.070 -0.038 0.000 2.319 229 H HA -0.073 4.483 4.556 0.000 0.000 0.299 229 H C 1.500 176.808 175.328 -0.033 0.000 1.092 229 H CA 2.013 58.044 56.048 -0.028 0.000 1.302 229 H CB -0.300 29.450 29.762 -0.019 0.000 1.373 229 H HN 0.657 nan 8.280 nan 0.000 0.497 230 D N 0.211 120.671 120.400 0.100 0.000 2.117 230 D HA -0.112 4.529 4.640 0.000 0.000 0.198 230 D C 2.378 178.670 176.300 -0.012 0.000 0.982 230 D CA 1.706 55.725 54.000 0.032 0.000 0.828 230 D CB -0.272 40.535 40.800 0.011 0.000 0.967 230 D HN 0.431 nan 8.370 nan 0.000 0.464 231 S N 0.343 116.016 115.700 -0.045 0.000 2.406 231 S HA -0.098 4.372 4.470 0.000 0.000 0.228 231 S C 1.996 176.541 174.600 -0.091 0.000 1.020 231 S CA 0.347 58.493 58.200 -0.091 0.000 0.965 231 S CB -0.383 62.740 63.200 -0.128 0.000 0.798 231 S HN 0.178 nan 8.310 nan 0.000 0.488 232 L N 1.121 122.312 121.223 -0.054 0.000 2.027 232 L HA 0.174 4.514 4.340 0.000 0.000 0.206 232 L C 2.230 179.085 176.870 -0.025 0.000 1.074 232 L CA 1.521 56.335 54.840 -0.043 0.000 0.745 232 L CB -1.078 40.981 42.059 -0.001 0.000 0.898 232 L HN 0.381 nan 8.230 nan 0.000 0.433 233 L N -0.002 121.220 121.223 -0.001 0.000 1.989 233 L HA -0.227 4.113 4.340 0.000 0.000 0.211 233 L C 2.423 179.289 176.870 -0.007 0.000 1.071 233 L CA 1.985 56.828 54.840 0.006 0.000 0.749 233 L CB -0.835 41.232 42.059 0.013 0.000 0.890 233 L HN 0.430 nan 8.230 nan 0.000 0.431 234 E N -0.521 119.666 120.200 -0.022 0.000 2.058 234 E HA -0.278 4.072 4.350 0.000 0.000 0.194 234 E C 2.169 178.756 176.600 -0.022 0.000 0.997 234 E CA 1.326 57.711 56.400 -0.024 0.000 0.801 234 E CB -0.388 29.284 29.700 -0.047 0.000 0.746 234 E HN 0.675 nan 8.360 nan 0.000 0.450 235 A N 1.116 123.890 122.820 -0.076 0.000 1.892 235 A HA -0.181 4.139 4.320 0.000 0.000 0.218 235 A C 2.455 180.028 177.584 -0.017 0.000 1.188 235 A CA 2.002 53.981 52.037 -0.097 0.000 0.631 235 A CB -1.381 17.507 19.000 -0.186 0.000 0.822 235 A HN 0.398 nan 8.150 nan 0.000 0.447 236 G N -0.957 107.837 108.800 -0.010 0.000 2.446 236 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 236 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 236 G C 1.595 176.478 174.900 -0.029 0.000 1.168 236 G CA 1.110 46.237 45.100 0.045 0.000 0.771 236 G HN 0.665 nan 8.290 nan 0.000 0.551 237 Q N -0.941 118.840 119.800 -0.030 0.000 2.167 237 Q HA 0.004 4.344 4.340 0.000 0.000 0.202 237 Q C 2.160 178.095 176.000 -0.108 0.000 0.970 237 Q CA 0.870 56.620 55.803 -0.089 0.000 0.855 237 Q CB -0.243 28.470 28.738 -0.042 0.000 0.911 237 Q HN 0.516 nan 8.270 nan 0.000 0.438 238 F N 1.185 121.033 119.950 -0.169 0.000 2.075 238 F HA -0.245 4.282 4.527 0.000 0.000 0.297 238 F C 1.853 177.516 175.800 -0.228 0.000 1.113 238 F CA 1.190 59.082 58.000 -0.181 0.000 1.218 238 F CB -0.039 38.863 39.000 -0.162 0.000 0.984 238 F HN -0.005 nan 8.300 nan 0.000 0.472 239 I N 0.583 121.111 120.570 -0.071 0.000 2.226 239 I HA -0.256 3.914 4.170 0.000 0.000 0.245 239 I C 2.743 178.667 176.117 -0.322 0.000 1.100 239 I CA 1.439 62.666 61.300 -0.123 0.000 1.374 239 I CB -2.087 35.969 38.000 0.094 0.000 1.057 239 I HN 0.241 nan 8.210 nan 0.000 0.413 240 A N 0.467 122.938 122.820 -0.581 0.000 1.892 240 A HA -0.243 4.078 4.320 0.000 0.000 0.218 240 A C 2.447 179.740 177.584 -0.485 0.000 1.188 240 A CA 2.656 54.114 52.037 -0.965 0.000 0.631 240 A CB -1.169 17.165 19.000 -1.110 0.000 0.822 240 A HN 0.405 nan 8.150 nan 0.000 0.447 241 T N 0.236 114.556 114.554 -0.390 0.000 2.746 241 T HA -0.079 4.271 4.350 0.000 0.000 0.267 241 T C 1.808 176.327 174.700 -0.302 0.000 1.039 241 T CA 1.505 63.419 62.100 -0.309 0.000 1.142 241 T CB -0.354 68.335 68.868 -0.298 0.000 0.866 241 T HN 0.369 nan 8.240 nan 0.000 0.444 242 L N 0.482 121.470 121.223 -0.391 0.000 2.056 242 L HA -0.060 4.280 4.340 0.000 0.000 0.207 242 L C 2.732 179.495 176.870 -0.179 0.000 1.078 242 L CA 1.361 56.011 54.840 -0.316 0.000 0.749 242 L CB -0.471 41.315 42.059 -0.455 0.000 0.901 242 L HN 0.324 nan 8.230 nan 0.000 0.433 243 E N -0.086 120.013 120.200 -0.168 0.000 2.072 243 E HA -0.174 4.176 4.350 0.000 0.000 0.191 243 E C 1.865 178.431 176.600 -0.058 0.000 0.985 243 E CA 0.974 57.326 56.400 -0.081 0.000 0.801 243 E CB -0.121 29.571 29.700 -0.013 0.000 0.750 243 E HN 0.446 nan 8.360 nan 0.000 0.452 244 N N 0.846 119.497 118.700 -0.081 0.000 2.223 244 N HA -0.144 4.596 4.740 0.000 0.000 0.185 244 N C 1.804 177.286 175.510 -0.047 0.000 1.016 244 N CA 0.847 53.867 53.050 -0.051 0.000 0.863 244 N CB -0.139 38.307 38.487 -0.069 0.000 0.983 244 N HN 0.008 nan 8.380 nan 0.000 0.429 245 R N 1.357 121.815 120.500 -0.069 0.000 2.075 245 R HA 0.090 4.430 4.340 0.000 0.000 0.226 245 R C 1.819 178.106 176.300 -0.022 0.000 1.114 245 R CA 1.427 57.497 56.100 -0.049 0.000 0.972 245 R CB -0.278 29.981 30.300 -0.069 0.000 0.869 245 R HN 0.292 nan 8.270 nan 0.000 0.437 246 Q N -1.259 118.530 119.800 -0.018 0.000 2.302 246 Q HA 0.189 4.529 4.340 0.000 0.000 0.202 246 Q C 0.740 176.762 176.000 0.037 0.000 0.936 246 Q CA 0.664 56.476 55.803 0.015 0.000 0.886 246 Q CB 0.467 29.221 28.738 0.026 0.000 0.986 246 Q HN 0.587 nan 8.270 nan 0.000 0.487 247 G N 1.149 109.966 108.800 0.027 0.000 2.179 247 G HA2 -0.275 3.686 3.960 0.000 0.000 0.257 247 G HA3 -0.275 3.686 3.960 0.000 0.000 0.257 247 G C -0.142 174.824 174.900 0.111 0.000 1.010 247 G CA 0.321 45.456 45.100 0.058 0.000 0.736 247 G HN 0.202 nan 8.290 nan 0.000 0.513 248 L N -1.138 120.122 121.223 0.061 0.000 2.323 248 L HA 0.675 5.015 4.340 0.000 0.000 0.265 248 L C 0.316 177.114 176.870 -0.120 0.000 1.012 248 L CA -1.147 53.756 54.840 0.105 0.000 0.820 248 L CB 1.918 44.067 42.059 0.150 0.000 1.334 248 L HN -0.051 nan 8.230 nan 0.000 0.427 249 K N 0.820 121.069 120.400 -0.252 0.000 2.207 249 K HA 0.567 4.887 4.320 0.000 0.000 0.255 249 K C -1.233 175.372 176.600 0.009 0.000 0.941 249 K CA -0.794 55.348 56.287 -0.241 0.000 0.825 249 K CB 2.653 34.790 32.500 -0.604 0.000 1.119 249 K HN 0.196 nan 8.250 nan 0.000 0.430 250 V N 1.917 121.880 119.914 0.081 0.000 2.465 250 V HA 0.252 4.373 4.120 0.000 0.000 0.279 250 V C 0.525 176.677 176.094 0.097 0.000 1.045 250 V CA 0.007 62.408 62.300 0.169 0.000 0.938 250 V CB 0.767 32.747 31.823 0.262 0.000 0.986 250 V HN 1.048 nan 8.190 nan 0.000 0.467 251 A N 3.708 126.582 122.820 0.090 0.000 2.914 251 A HA -0.190 4.130 4.320 0.000 0.000 0.280 251 A C 0.390 177.953 177.584 -0.035 0.000 1.447 251 A CA 0.406 52.434 52.037 -0.015 0.000 0.759 251 A CB -2.181 16.689 19.000 -0.215 0.000 1.034 251 A HN 0.825 nan 8.150 nan 0.000 0.529 252 C N 0.692 120.007 119.300 0.025 0.000 2.289 252 C HA 0.391 4.851 4.460 0.000 0.000 0.340 252 C C -0.001 174.901 174.990 -0.145 0.000 1.152 252 C CA -0.438 58.604 59.018 0.041 0.000 1.650 252 C CB -0.089 27.685 27.740 0.056 0.000 2.203 252 C HN 0.600 nan 8.230 nan 0.000 0.511 253 P HA -0.138 nan 4.420 nan 0.000 0.216 253 P C 1.168 178.105 177.300 -0.606 0.000 1.150 253 P CA 1.457 64.184 63.100 -0.621 0.000 0.843 253 P CB 0.281 31.218 31.700 -1.272 0.000 0.787 254 E N -0.251 119.554 120.200 -0.659 0.000 2.077 254 E HA -0.211 4.140 4.350 0.000 0.000 0.193 254 E C 2.084 178.581 176.600 -0.171 0.000 0.989 254 E CA 1.223 57.371 56.400 -0.419 0.000 0.800 254 E CB -0.710 28.835 29.700 -0.257 0.000 0.746 254 E HN 0.452 nan 8.360 nan 0.000 0.452 255 E N 0.535 120.657 120.200 -0.129 0.000 2.051 255 E HA -0.190 4.160 4.350 0.000 0.000 0.192 255 E C 1.974 178.555 176.600 -0.032 0.000 0.991 255 E CA 1.101 57.480 56.400 -0.035 0.000 0.799 255 E CB -0.093 29.616 29.700 0.015 0.000 0.748 255 E HN 0.259 nan 8.360 nan 0.000 0.449 256 I N 0.973 121.489 120.570 -0.091 0.000 2.252 256 I HA -0.205 3.965 4.170 0.000 0.000 0.245 256 I C 2.617 178.611 176.117 -0.205 0.000 1.102 256 I CA 0.887 62.105 61.300 -0.138 0.000 1.385 256 I CB -0.332 37.600 38.000 -0.114 0.000 1.064 256 I HN 0.200 nan 8.210 nan 0.000 0.414 257 A N 0.321 123.087 122.820 -0.091 0.000 1.908 257 A HA -0.303 4.017 4.320 0.000 0.000 0.218 257 A C 2.320 179.917 177.584 0.022 0.000 1.181 257 A CA 1.770 53.830 52.037 0.038 0.000 0.627 257 A CB -1.057 18.074 19.000 0.218 0.000 0.818 257 A HN 0.527 nan 8.150 nan 0.000 0.445 258 Y N 0.478 120.718 120.300 -0.099 0.000 2.181 258 Y HA -0.140 4.410 4.550 0.000 0.000 0.288 258 Y C 2.423 178.234 175.900 -0.149 0.000 1.146 258 Y CA 1.838 59.882 58.100 -0.094 0.000 1.164 258 Y CB -0.366 38.034 38.460 -0.100 0.000 0.982 258 Y HN 0.277 nan 8.280 nan 0.000 0.515 259 R N -0.456 119.854 120.500 -0.316 0.000 2.115 259 R HA -0.082 4.259 4.340 0.000 0.000 0.226 259 R C 1.825 177.868 176.300 -0.429 0.000 1.100 259 R CA 1.185 57.037 56.100 -0.413 0.000 0.980 259 R CB -0.116 30.013 30.300 -0.285 0.000 0.875 259 R HN 0.411 nan 8.270 nan 0.000 0.445 260 Q N 0.647 120.135 119.800 -0.520 0.000 2.444 260 Q HA 0.017 4.357 4.340 0.000 0.000 0.206 260 Q C -0.120 175.575 176.000 -0.509 0.000 0.948 260 Q CA 0.323 55.706 55.803 -0.698 0.000 0.946 260 Q CB 0.465 28.332 28.738 -1.451 0.000 1.027 260 Q HN 0.235 nan 8.270 nan 0.000 0.513 261 K N -1.319 118.908 120.400 -0.288 0.000 3.160 261 K HA -0.178 4.142 4.320 0.000 0.000 0.280 261 K C 0.071 176.801 176.600 0.216 0.000 1.154 261 K CA 0.616 56.871 56.287 -0.053 0.000 0.822 261 K CB -1.303 31.172 32.500 -0.042 0.000 1.239 261 K HN 0.273 nan 8.250 nan 0.000 0.489 262 W N 0.555 121.879 121.300 0.041 0.000 2.737 262 W HA 0.284 4.945 4.660 0.000 0.000 0.262 262 W C 1.184 177.757 176.519 0.090 0.000 1.282 262 W CA 0.352 57.735 57.345 0.064 0.000 1.386 262 W CB -0.024 29.478 29.460 0.071 0.000 1.099 262 W HN 0.247 nan 8.180 nan 0.000 0.621 263 I N -1.289 119.475 120.570 0.323 0.000 2.969 263 I HA 0.514 4.684 4.170 0.000 0.000 0.307 263 I C -0.393 175.874 176.117 0.250 0.000 1.149 263 I CA -1.177 60.273 61.300 0.250 0.000 1.008 263 I CB 2.112 40.255 38.000 0.239 0.000 1.232 263 I HN -0.270 nan 8.210 nan 0.000 0.435 264 D N 3.083 123.600 120.400 0.196 0.000 2.569 264 D HA 0.578 5.218 4.640 0.000 0.000 0.266 264 D C 1.017 177.403 176.300 0.143 0.000 1.164 264 D CA -0.227 53.899 54.000 0.211 0.000 1.071 264 D CB 1.237 42.120 40.800 0.138 0.000 1.183 264 D HN 0.687 nan 8.370 nan 0.000 0.613 265 A N -0.065 122.836 122.820 0.135 0.000 1.883 265 A HA 0.030 4.350 4.320 0.000 0.000 0.217 265 A C 2.179 179.722 177.584 -0.069 0.000 1.186 265 A CA 2.746 54.767 52.037 -0.026 0.000 0.624 265 A CB -1.497 17.526 19.000 0.038 0.000 0.822 265 A HN 0.711 nan 8.150 nan 0.000 0.444 266 A N -0.796 122.021 122.820 -0.005 0.000 1.930 266 A HA -0.177 4.143 4.320 0.000 0.000 0.217 266 A C 2.106 179.689 177.584 -0.001 0.000 1.175 266 A CA 1.592 53.626 52.037 -0.005 0.000 0.627 266 A CB -0.513 18.497 19.000 0.016 0.000 0.815 266 A HN 0.679 nan 8.150 nan 0.000 0.443 267 Q N -1.074 118.738 119.800 0.021 0.000 2.079 267 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 267 Q C 2.052 178.063 176.000 0.017 0.000 0.974 267 Q CA 1.303 57.131 55.803 0.043 0.000 0.840 267 Q CB -0.333 28.457 28.738 0.087 0.000 0.898 267 Q HN 0.560 nan 8.270 nan 0.000 0.430 268 L N 1.335 122.522 121.223 -0.060 0.000 2.046 268 L HA -0.207 4.133 4.340 0.000 0.000 0.208 268 L C 2.195 179.001 176.870 -0.107 0.000 1.077 268 L CA 1.857 56.615 54.840 -0.135 0.000 0.747 268 L CB -0.346 41.476 42.059 -0.396 0.000 0.896 268 L HN 0.205 nan 8.230 nan 0.000 0.432 269 E N -0.630 119.509 120.200 -0.102 0.000 2.077 269 E HA -0.265 4.085 4.350 0.000 0.000 0.193 269 E C 2.132 178.719 176.600 -0.022 0.000 0.989 269 E CA 1.327 57.686 56.400 -0.069 0.000 0.800 269 E CB -0.009 29.657 29.700 -0.057 0.000 0.746 269 E HN 0.495 nan 8.360 nan 0.000 0.452 270 K N 0.045 120.444 120.400 -0.001 0.000 2.097 270 K HA -0.115 4.206 4.320 0.000 0.000 0.206 270 K C 2.184 178.815 176.600 0.052 0.000 1.049 270 K CA 0.994 57.296 56.287 0.026 0.000 0.933 270 K CB -0.041 32.480 32.500 0.035 0.000 0.717 270 K HN 0.224 nan 8.250 nan 0.000 0.442 271 L N 0.099 121.362 121.223 0.066 0.000 2.156 271 L HA -0.086 4.255 4.340 0.000 0.000 0.208 271 L C 2.468 179.404 176.870 0.110 0.000 1.095 271 L CA 0.691 55.603 54.840 0.121 0.000 0.770 271 L CB -0.420 41.738 42.059 0.166 0.000 0.914 271 L HN 0.158 nan 8.230 nan 0.000 0.439 272 A N 0.183 123.035 122.820 0.054 0.000 1.968 272 A HA -0.074 4.246 4.320 0.000 0.000 0.217 272 A C 2.575 180.195 177.584 0.059 0.000 1.169 272 A CA 1.356 53.422 52.037 0.048 0.000 0.638 272 A CB -0.529 18.463 19.000 -0.012 0.000 0.812 272 A HN 0.355 nan 8.150 nan 0.000 0.446 273 A N 0.947 123.794 122.820 0.045 0.000 1.869 273 A HA -0.148 4.172 4.320 0.000 0.000 0.218 273 A C 0.430 178.045 177.584 0.052 0.000 1.203 273 A CA 2.012 54.073 52.037 0.040 0.000 0.638 273 A CB -1.839 17.180 19.000 0.031 0.000 0.831 273 A HN 0.507 nan 8.150 nan 0.000 0.450 274 P HA -0.061 nan 4.420 nan 0.000 0.225 274 P C 0.861 178.207 177.300 0.076 0.000 1.148 274 P CA 0.894 64.032 63.100 0.064 0.000 0.779 274 P CB -0.091 31.651 31.700 0.071 0.000 0.780 275 L N -1.441 119.842 121.223 0.100 0.000 2.640 275 L HA 0.292 4.632 4.340 0.000 0.000 0.230 275 L C 2.330 179.262 176.870 0.102 0.000 1.123 275 L CA 0.111 55.025 54.840 0.123 0.000 0.900 275 L CB -0.456 41.727 42.059 0.208 0.000 1.146 275 L HN -0.162 nan 8.230 nan 0.000 0.484 276 A N 0.342 123.206 122.820 0.073 0.000 2.125 276 A HA -0.163 4.157 4.320 0.000 0.000 0.219 276 A C 2.073 179.686 177.584 0.049 0.000 1.156 276 A CA 1.274 53.344 52.037 0.055 0.000 0.671 276 A CB -0.264 18.758 19.000 0.036 0.000 0.794 276 A HN 0.334 nan 8.150 nan 0.000 0.459 277 K N -0.293 120.135 120.400 0.047 0.000 2.487 277 K HA 0.013 4.333 4.320 0.000 0.000 0.192 277 K C 0.360 176.985 176.600 0.041 0.000 1.027 277 K CA 0.610 56.919 56.287 0.037 0.000 1.054 277 K CB -0.196 32.321 32.500 0.029 0.000 0.824 277 K HN 0.896 nan 8.250 nan 0.000 0.510 278 N N -3.394 115.342 118.700 0.060 0.000 3.038 278 N HA 0.176 4.916 4.740 0.000 0.000 0.307 278 N C 0.943 176.506 175.510 0.090 0.000 1.441 278 N CA -0.741 52.346 53.050 0.062 0.000 0.772 278 N CB 1.090 39.609 38.487 0.054 0.000 1.651 278 N HN -0.178 nan 8.380 nan 0.000 0.593 279 G N -0.999 107.854 108.800 0.089 0.000 2.443 279 G HA2 -0.248 3.712 3.960 0.000 0.000 0.219 279 G HA3 -0.248 3.712 3.960 0.000 0.000 0.219 279 G C 0.833 175.826 174.900 0.154 0.000 1.131 279 G CA 0.618 45.778 45.100 0.100 0.000 0.775 279 G HN 0.614 nan 8.290 nan 0.000 0.547 280 Y N 1.566 121.892 120.300 0.044 0.000 2.184 280 Y HA 0.070 4.620 4.550 0.000 0.000 0.290 280 Y C 2.770 178.746 175.900 0.127 0.000 1.129 280 Y CA 1.571 59.715 58.100 0.074 0.000 1.144 280 Y CB -0.321 38.166 38.460 0.044 0.000 0.995 280 Y HN 0.122 nan 8.280 nan 0.000 0.513 281 G N -0.690 108.252 108.800 0.238 0.000 2.422 281 G HA2 -0.221 3.739 3.960 0.000 0.000 0.218 281 G HA3 -0.221 3.739 3.960 0.000 0.000 0.218 281 G C 1.386 176.322 174.900 0.060 0.000 1.140 281 G CA 0.785 45.967 45.100 0.137 0.000 0.775 281 G HN 0.463 nan 8.290 nan 0.000 0.545 282 Q N -1.027 118.817 119.800 0.072 0.000 2.119 282 Q HA -0.099 4.241 4.340 0.000 0.000 0.201 282 Q C 2.167 178.190 176.000 0.037 0.000 0.972 282 Q CA 1.214 57.044 55.803 0.045 0.000 0.847 282 Q CB -0.310 28.462 28.738 0.056 0.000 0.903 282 Q HN 0.630 nan 8.270 nan 0.000 0.433 283 Y N 1.309 121.563 120.300 -0.077 0.000 2.128 283 Y HA -0.237 4.313 4.550 0.000 0.000 0.284 283 Y C 1.733 177.541 175.900 -0.154 0.000 1.154 283 Y CA 1.460 59.488 58.100 -0.120 0.000 1.149 283 Y CB -0.207 38.151 38.460 -0.171 0.000 0.976 283 Y HN 0.011 nan 8.280 nan 0.000 0.505 284 L N 0.097 121.205 121.223 -0.191 0.000 2.083 284 L HA -0.249 4.092 4.340 0.000 0.000 0.209 284 L C 2.492 179.198 176.870 -0.273 0.000 1.083 284 L CA 1.643 56.305 54.840 -0.296 0.000 0.752 284 L CB -0.591 41.366 42.059 -0.170 0.000 0.899 284 L HN 0.213 nan 8.230 nan 0.000 0.433 285 K N 0.000 120.297 120.400 -0.172 0.000 2.026 285 K HA -0.221 4.099 4.320 0.000 0.000 0.208 285 K C 2.248 178.750 176.600 -0.163 0.000 1.048 285 K CA 1.355 57.558 56.287 -0.140 0.000 0.929 285 K CB -0.172 32.284 32.500 -0.073 0.000 0.713 285 K HN 0.161 nan 8.250 nan 0.000 0.439 286 R N 1.219 121.614 120.500 -0.174 0.000 2.120 286 R HA -0.072 4.268 4.340 0.000 0.000 0.234 286 R C 2.065 178.244 176.300 -0.202 0.000 1.123 286 R CA 0.927 56.933 56.100 -0.156 0.000 0.975 286 R CB -0.133 30.093 30.300 -0.123 0.000 0.866 286 R HN 0.138 nan 8.270 nan 0.000 0.446 287 L N 0.462 121.498 121.223 -0.312 0.000 2.362 287 L HA -0.104 4.236 4.340 0.000 0.000 0.219 287 L C 1.885 178.659 176.870 -0.160 0.000 1.134 287 L CA 0.560 55.229 54.840 -0.286 0.000 0.807 287 L CB -0.116 41.700 42.059 -0.404 0.000 0.927 287 L HN 0.298 nan 8.230 nan 0.000 0.447 288 L N -0.610 120.503 121.223 -0.183 0.000 2.313 288 L HA -0.060 4.280 4.340 0.000 0.000 0.214 288 L C 1.716 178.549 176.870 -0.061 0.000 1.119 288 L CA 1.199 55.959 54.840 -0.133 0.000 0.809 288 L CB -0.276 41.686 42.059 -0.160 0.000 0.933 288 L HN 0.371 nan 8.230 nan 0.000 0.449 289 T N -4.538 109.973 114.554 -0.071 0.000 3.296 289 T HA 0.238 4.588 4.350 0.000 0.000 0.285 289 T C 0.074 174.744 174.700 -0.050 0.000 1.014 289 T CA -0.404 61.667 62.100 -0.048 0.000 0.920 289 T CB 0.308 69.149 68.868 -0.044 0.000 1.143 289 T HN 0.117 nan 8.240 nan 0.000 0.522 290 E N 0.908 121.069 120.200 -0.065 0.000 2.292 290 E HA 0.419 4.769 4.350 0.000 0.000 0.272 290 E C -1.287 175.250 176.600 -0.105 0.000 0.881 290 E CA -0.540 55.815 56.400 -0.075 0.000 0.754 290 E CB 2.045 31.696 29.700 -0.082 0.000 1.201 290 E HN 0.127 nan 8.360 nan 0.000 0.425 291 T N 2.306 116.773 114.554 -0.145 0.000 2.799 291 T HA 0.365 4.716 4.350 0.000 0.000 0.286 291 T C -0.639 173.835 174.700 -0.377 0.000 0.973 291 T CA -0.410 61.529 62.100 -0.268 0.000 1.035 291 T CB 1.042 69.716 68.868 -0.324 0.000 0.932 291 T HN 0.167 nan 8.240 nan 0.000 0.469 292 V N 4.615 124.306 119.914 -0.372 0.000 2.444 292 V HA 0.396 4.516 4.120 0.000 0.000 0.294 292 V C -0.754 175.138 176.094 -0.338 0.000 1.022 292 V CA -0.986 61.142 62.300 -0.287 0.000 0.850 292 V CB 0.747 32.500 31.823 -0.116 0.000 0.992 292 V HN 0.809 nan 8.190 nan 0.000 0.426 293 Y N 0.000 120.298 120.300 -0.004 0.000 2.660 293 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 293 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 293 Y CB 0.000 38.460 38.460 0.000 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758