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 1c85_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKT DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE DMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGDSSVQDQW KELSHED 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.679 176.600 0.132 0.000 1.382 2 E CA 0.000 56.451 56.400 0.084 0.000 0.976 2 E CB 0.000 29.746 29.700 0.077 0.000 0.812 3 M N 1.089 120.779 119.600 0.151 0.000 2.108 3 M HA -0.038 4.442 4.480 0.001 0.000 0.261 3 M C 1.540 178.034 176.300 0.325 0.000 1.066 3 M CA 1.776 57.239 55.300 0.270 0.000 1.107 3 M CB -0.361 32.355 32.600 0.194 0.000 1.356 3 M HN 0.606 nan 8.290 nan 0.000 0.406 4 E N 1.219 121.541 120.200 0.203 0.000 2.097 4 E HA -0.200 4.150 4.350 0.001 0.000 0.196 4 E C 1.996 178.721 176.600 0.210 0.000 1.000 4 E CA 1.763 58.276 56.400 0.188 0.000 0.804 4 E CB 0.044 29.805 29.700 0.102 0.000 0.740 4 E HN 0.582 nan 8.360 nan 0.000 0.454 5 K N 0.306 120.799 120.400 0.154 0.000 2.002 5 K HA -0.201 4.119 4.320 0.001 0.000 0.209 5 K C 2.252 178.919 176.600 0.111 0.000 1.048 5 K CA 1.489 57.845 56.287 0.116 0.000 0.930 5 K CB -0.183 32.364 32.500 0.078 0.000 0.714 5 K HN 0.132 nan 8.250 nan 0.000 0.438 6 E N 0.640 120.920 120.200 0.133 0.000 2.058 6 E HA -0.243 4.108 4.350 0.001 0.000 0.194 6 E C 1.867 178.457 176.600 -0.016 0.000 0.997 6 E CA 1.122 57.561 56.400 0.065 0.000 0.801 6 E CB -0.153 29.638 29.700 0.152 0.000 0.746 6 E HN 0.222 nan 8.360 nan 0.000 0.450 7 F N 1.904 121.865 119.950 0.018 0.000 2.027 7 F HA -0.264 4.263 4.527 0.001 0.000 0.297 7 F C 2.168 177.983 175.800 0.026 0.000 1.129 7 F CA 2.434 60.453 58.000 0.032 0.000 1.195 7 F CB -0.255 38.859 39.000 0.190 0.000 0.960 7 F HN 0.068 nan 8.300 nan 0.000 0.485 8 E N -0.531 119.822 120.200 0.255 0.000 2.160 8 E HA -0.329 4.022 4.350 0.001 0.000 0.195 8 E C 2.144 178.723 176.600 -0.035 0.000 0.991 8 E CA 1.343 57.818 56.400 0.124 0.000 0.810 8 E CB -0.452 29.348 29.700 0.168 0.000 0.742 8 E HN 0.657 nan 8.360 nan 0.000 0.466 9 Q N 1.046 120.803 119.800 -0.072 0.000 2.119 9 Q HA -0.175 4.165 4.340 0.001 0.000 0.201 9 Q C 2.192 178.025 176.000 -0.277 0.000 0.972 9 Q CA 1.208 56.929 55.803 -0.137 0.000 0.847 9 Q CB 0.000 28.678 28.738 -0.100 0.000 0.903 9 Q HN 0.279 nan 8.270 nan 0.000 0.433 10 I N 0.770 121.044 120.570 -0.494 0.000 2.163 10 I HA -0.220 3.951 4.170 0.001 0.000 0.240 10 I C 1.896 177.611 176.117 -0.671 0.000 1.081 10 I CA 1.401 62.196 61.300 -0.842 0.000 1.353 10 I CB -0.933 35.970 38.000 -1.829 0.000 1.054 10 I HN 0.255 nan 8.210 nan 0.000 0.407 11 D N 1.581 121.675 120.400 -0.509 0.000 2.127 11 D HA -0.244 4.397 4.640 0.001 0.000 0.190 11 D C 2.222 178.462 176.300 -0.099 0.000 1.000 11 D CA 1.953 55.870 54.000 -0.137 0.000 0.839 11 D CB -0.180 40.527 40.800 -0.154 0.000 0.955 11 D HN 0.360 nan 8.370 nan 0.000 0.446 12 K N 0.136 120.473 120.400 -0.106 0.000 2.015 12 K HA -0.166 4.155 4.320 0.001 0.000 0.216 12 K C 1.416 177.970 176.600 -0.076 0.000 1.052 12 K CA 2.087 58.334 56.287 -0.066 0.000 0.937 12 K CB -0.533 31.935 32.500 -0.053 0.000 0.719 12 K HN 0.189 nan 8.250 nan 0.000 0.446 13 S N 0.034 115.662 115.700 -0.121 0.000 2.685 13 S HA 0.272 4.743 4.470 0.001 0.000 0.240 13 S C 0.820 175.356 174.600 -0.105 0.000 0.967 13 S CA -0.153 57.987 58.200 -0.101 0.000 1.009 13 S CB 0.058 63.192 63.200 -0.110 0.000 0.776 13 S HN 0.641 nan 8.310 nan 0.000 0.467 14 G N 1.863 110.608 108.800 -0.091 0.000 2.451 14 G HA2 -0.283 3.677 3.960 0.001 0.000 0.296 14 G HA3 -0.283 3.677 3.960 0.001 0.000 0.296 14 G C 0.458 175.311 174.900 -0.079 0.000 0.922 14 G CA 0.523 45.598 45.100 -0.042 0.000 1.074 14 G HN 0.839 nan 8.290 nan 0.000 0.509 15 S N -1.988 113.568 115.700 -0.241 0.000 2.572 15 S HA 0.175 4.646 4.470 0.001 0.000 0.228 15 S C 1.489 175.968 174.600 -0.202 0.000 0.963 15 S CA 0.179 58.253 58.200 -0.210 0.000 0.939 15 S CB -0.100 62.954 63.200 -0.244 0.000 0.804 15 S HN 0.618 nan 8.310 nan 0.000 0.480 16 W N 2.630 123.871 121.300 -0.099 0.000 2.304 16 W HA -0.243 4.417 4.660 0.001 0.000 0.315 16 W C 2.710 179.242 176.519 0.021 0.000 1.233 16 W CA 1.201 58.500 57.345 -0.077 0.000 1.261 16 W CB -0.492 28.897 29.460 -0.118 0.000 1.150 16 W HN 0.430 nan 8.180 nan 0.000 0.494 17 A N 0.382 123.341 122.820 0.232 0.000 1.892 17 A HA -0.170 4.151 4.320 0.001 0.000 0.218 17 A C 2.034 179.709 177.584 0.152 0.000 1.188 17 A CA 2.742 54.893 52.037 0.189 0.000 0.631 17 A CB -1.363 17.707 19.000 0.117 0.000 0.822 17 A HN 0.252 nan 8.150 nan 0.000 0.447 18 A N -0.008 122.858 122.820 0.076 0.000 1.855 18 A HA -0.016 4.304 4.320 0.001 0.000 0.215 18 A C 2.040 179.649 177.584 0.042 0.000 1.191 18 A CA 1.491 53.550 52.037 0.037 0.000 0.613 18 A CB -0.561 18.435 19.000 -0.006 0.000 0.829 18 A HN 0.398 nan 8.150 nan 0.000 0.442 19 I N -1.268 119.318 120.570 0.027 0.000 2.087 19 I HA -0.300 3.870 4.170 0.001 0.000 0.240 19 I C 2.429 178.629 176.117 0.138 0.000 1.054 19 I CA 2.108 63.437 61.300 0.049 0.000 1.311 19 I CB -1.644 36.351 38.000 -0.008 0.000 1.024 19 I HN 0.535 nan 8.210 nan 0.000 0.402 20 Y N 1.824 122.184 120.300 0.101 0.000 2.081 20 Y HA -0.332 4.219 4.550 0.001 0.000 0.280 20 Y C 2.859 178.779 175.900 0.032 0.000 1.163 20 Y CA 2.172 60.331 58.100 0.099 0.000 1.135 20 Y CB -0.683 37.852 38.460 0.124 0.000 0.970 20 Y HN 0.281 nan 8.280 nan 0.000 0.498 21 Q N -0.150 119.596 119.800 -0.090 0.000 2.096 21 Q HA -0.270 4.070 4.340 0.001 0.000 0.208 21 Q C 1.896 177.792 176.000 -0.173 0.000 0.993 21 Q CA 1.900 57.586 55.803 -0.195 0.000 0.862 21 Q CB -0.338 28.366 28.738 -0.055 0.000 0.915 21 Q HN 0.528 nan 8.270 nan 0.000 0.416 22 D N 0.549 120.921 120.400 -0.046 0.000 2.106 22 D HA -0.186 4.455 4.640 0.001 0.000 0.191 22 D C 1.926 178.214 176.300 -0.020 0.000 0.997 22 D CA 1.206 55.209 54.000 0.006 0.000 0.834 22 D CB -0.371 40.441 40.800 0.020 0.000 0.956 22 D HN 0.269 nan 8.370 nan 0.000 0.448 23 I N 0.796 121.330 120.570 -0.059 0.000 2.118 23 I HA -0.306 3.865 4.170 0.001 0.000 0.241 23 I C 2.658 178.697 176.117 -0.129 0.000 1.070 23 I CA 1.311 62.570 61.300 -0.068 0.000 1.327 23 I CB -0.249 37.732 38.000 -0.032 0.000 1.034 23 I HN -0.061 nan 8.210 nan 0.000 0.405 24 R N -0.458 119.857 120.500 -0.308 0.000 2.105 24 R HA -0.192 4.148 4.340 0.001 0.000 0.239 24 R C 2.340 178.541 176.300 -0.165 0.000 1.135 24 R CA 1.294 57.204 56.100 -0.316 0.000 0.967 24 R CB -0.468 29.528 30.300 -0.506 0.000 0.861 24 R HN 0.468 nan 8.270 nan 0.000 0.442 25 H N 0.099 119.111 119.070 -0.096 0.000 2.462 25 H HA -0.000 4.556 4.556 0.001 0.000 0.292 25 H C 1.511 176.807 175.328 -0.052 0.000 1.049 25 H CA 0.980 56.990 56.048 -0.063 0.000 1.334 25 H CB 0.231 29.961 29.762 -0.054 0.000 1.404 25 H HN 0.316 nan 8.280 nan 0.000 0.544 26 E N 0.133 120.379 120.200 0.077 0.000 2.299 26 E HA 0.157 4.508 4.350 0.001 0.000 0.193 26 E C 0.743 177.344 176.600 0.002 0.000 0.998 26 E CA 0.068 56.485 56.400 0.028 0.000 0.851 26 E CB 0.348 30.063 29.700 0.024 0.000 0.795 26 E HN 0.259 nan 8.360 nan 0.000 0.492 27 A N 1.401 124.227 122.820 0.010 0.000 2.462 27 A HA 0.141 4.461 4.320 0.001 0.000 0.243 27 A C 0.297 177.860 177.584 -0.036 0.000 1.076 27 A CA -0.345 51.697 52.037 0.009 0.000 0.773 27 A CB 0.302 19.323 19.000 0.034 0.000 1.010 27 A HN 0.114 nan 8.150 nan 0.000 0.493 28 S N 1.560 117.204 115.700 -0.094 0.000 2.593 28 S HA 0.119 4.589 4.470 0.001 0.000 0.300 28 S C -0.199 174.257 174.600 -0.240 0.000 1.267 28 S CA 0.234 58.238 58.200 -0.326 0.000 1.065 28 S CB 0.218 63.170 63.200 -0.414 0.000 0.807 28 S HN 0.700 nan 8.310 nan 0.000 0.499 29 D N 1.733 121.871 120.400 -0.437 0.000 2.454 29 D HA 0.512 5.153 4.640 0.001 0.000 0.247 29 D C -1.185 174.831 176.300 -0.474 0.000 1.129 29 D CA -0.491 53.366 54.000 -0.238 0.000 0.877 29 D CB 0.181 40.924 40.800 -0.095 0.000 1.082 29 D HN 0.263 nan 8.370 nan 0.000 0.537 30 F N 2.974 122.735 119.950 -0.315 0.000 2.556 30 F HA 0.554 5.082 4.527 0.000 0.000 0.327 30 F C -1.585 174.225 175.800 0.016 0.000 1.059 30 F CA -2.134 55.697 58.000 -0.282 0.000 0.953 30 F CB 1.036 39.723 39.000 -0.522 0.000 1.227 30 F HN 0.122 nan 8.300 nan 0.000 0.478 31 P HA 0.052 nan 4.420 nan 0.000 0.269 31 P C -0.657 176.820 177.300 0.296 0.000 1.209 31 P CA -0.139 63.099 63.100 0.230 0.000 0.776 31 P CB 0.538 32.328 31.700 0.151 0.000 0.876 32 C N 2.431 121.873 119.300 0.237 0.000 2.814 32 C HA 0.293 4.753 4.460 0.001 0.000 0.242 32 C C 1.975 177.029 174.990 0.106 0.000 1.704 32 C CA -0.394 58.744 59.018 0.200 0.000 1.608 32 C CB -1.332 26.521 27.740 0.189 0.000 2.939 32 C HN 0.575 nan 8.230 nan 0.000 0.512 33 R N 1.256 121.811 120.500 0.091 0.000 2.113 33 R HA -0.119 4.221 4.340 0.001 0.000 0.244 33 R C 2.032 178.331 176.300 -0.002 0.000 1.142 33 R CA 1.627 57.753 56.100 0.044 0.000 0.953 33 R CB -0.671 29.654 30.300 0.042 0.000 0.860 33 R HN 0.504 nan 8.270 nan 0.000 0.438 34 V N 0.295 120.212 119.914 0.004 0.000 2.307 34 V HA -0.201 3.920 4.120 0.001 0.000 0.245 34 V C 2.297 178.221 176.094 -0.283 0.000 1.045 34 V CA 1.832 64.095 62.300 -0.061 0.000 1.024 34 V CB -0.980 30.871 31.823 0.047 0.000 0.651 34 V HN 0.451 nan 8.190 nan 0.000 0.449 35 A N 0.076 122.734 122.820 -0.269 0.000 1.958 35 A HA -0.242 4.078 4.320 0.001 0.000 0.221 35 A C 2.020 179.415 177.584 -0.315 0.000 1.178 35 A CA 1.872 53.634 52.037 -0.460 0.000 0.642 35 A CB -0.382 18.627 19.000 0.014 0.000 0.816 35 A HN 0.465 nan 8.150 nan 0.000 0.453 36 K N -0.508 119.806 120.400 -0.143 0.000 2.444 36 K HA 0.222 4.542 4.320 0.001 0.000 0.193 36 K C -0.199 176.342 176.600 -0.098 0.000 1.024 36 K CA -0.275 55.957 56.287 -0.091 0.000 1.077 36 K CB -0.463 32.021 32.500 -0.025 0.000 0.833 36 K HN 0.290 nan 8.250 nan 0.000 0.517 37 L N 2.261 123.397 121.223 -0.144 0.000 2.490 37 L HA 0.047 4.387 4.340 0.001 0.000 0.274 37 L C -1.276 175.535 176.870 -0.099 0.000 1.201 37 L CA -1.487 53.288 54.840 -0.108 0.000 0.869 37 L CB 0.173 42.161 42.059 -0.117 0.000 1.123 37 L HN -0.076 nan 8.230 nan 0.000 0.484 38 P HA -0.166 nan 4.420 nan 0.000 0.219 38 P C 0.975 178.251 177.300 -0.039 0.000 1.146 38 P CA 1.153 64.228 63.100 -0.041 0.000 0.808 38 P CB 0.092 31.779 31.700 -0.022 0.000 0.779 39 K N -1.358 119.016 120.400 -0.043 0.000 2.555 39 K HA 0.015 4.335 4.320 0.001 0.000 0.193 39 K C 0.703 177.283 176.600 -0.032 0.000 1.032 39 K CA 0.866 57.138 56.287 -0.026 0.000 1.004 39 K CB -0.424 32.067 32.500 -0.014 0.000 0.804 39 K HN 0.027 nan 8.250 nan 0.000 0.496 40 N N 1.143 119.789 118.700 -0.090 0.000 2.177 40 N HA 0.031 4.771 4.740 0.001 0.000 0.218 40 N C 0.622 176.098 175.510 -0.058 0.000 1.182 40 N CA 0.020 53.004 53.050 -0.110 0.000 0.882 40 N CB 0.750 38.968 38.487 -0.449 0.000 1.052 40 N HN 0.273 nan 8.380 nan 0.000 0.519 41 K N 2.056 122.432 120.400 -0.040 0.000 1.987 41 K HA -0.183 4.137 4.320 0.001 0.000 0.216 41 K C 1.373 177.980 176.600 0.012 0.000 1.051 41 K CA 2.089 58.365 56.287 -0.018 0.000 0.942 41 K CB 0.013 32.505 32.500 -0.013 0.000 0.722 41 K HN 0.156 nan 8.250 nan 0.000 0.444 42 N N 0.550 119.265 118.700 0.024 0.000 2.635 42 N HA -0.151 4.590 4.740 0.001 0.000 0.191 42 N C 0.903 176.450 175.510 0.062 0.000 1.155 42 N CA 1.029 54.099 53.050 0.033 0.000 0.927 42 N CB -0.154 38.353 38.487 0.034 0.000 0.976 42 N HN 0.283 nan 8.380 nan 0.000 0.448 43 R N -0.883 119.681 120.500 0.107 0.000 2.254 43 R HA 0.198 4.539 4.340 0.001 0.000 0.195 43 R C -0.283 176.112 176.300 0.159 0.000 0.957 43 R CA 0.075 56.285 56.100 0.183 0.000 1.024 43 R CB 0.058 30.563 30.300 0.342 0.000 0.952 43 R HN 0.234 nan 8.270 nan 0.000 0.484 44 N N 0.854 119.617 118.700 0.105 0.000 2.405 44 N HA 0.093 4.833 4.740 0.001 0.000 0.299 44 N C 0.179 175.655 175.510 -0.056 0.000 1.075 44 N CA -0.188 52.901 53.050 0.065 0.000 0.884 44 N CB 2.028 40.566 38.487 0.086 0.000 1.194 44 N HN 0.037 nan 8.380 nan 0.000 0.491 45 R N 1.428 121.826 120.500 -0.170 0.000 2.161 45 R HA 0.030 4.370 4.340 0.001 0.000 0.213 45 R C -0.441 175.475 176.300 -0.640 0.000 1.055 45 R CA 1.021 56.874 56.100 -0.410 0.000 0.996 45 R CB 0.220 30.203 30.300 -0.528 0.000 0.901 45 R HN 0.475 nan 8.270 nan 0.000 0.456 46 Y N -0.296 120.021 120.300 0.030 0.000 2.446 46 Y HA 0.321 4.872 4.550 0.001 0.000 0.345 46 Y C 0.935 176.855 175.900 0.033 0.000 0.984 46 Y CA -1.322 56.798 58.100 0.033 0.000 1.058 46 Y CB 1.420 39.901 38.460 0.035 0.000 1.220 46 Y HN -0.188 nan 8.280 nan 0.000 0.455 47 R N 0.993 121.606 120.500 0.188 0.000 2.127 47 R HA -0.152 4.188 4.340 0.001 0.000 0.238 47 R C -0.022 176.340 176.300 0.102 0.000 1.134 47 R CA 2.334 58.499 56.100 0.109 0.000 0.975 47 R CB 0.032 30.385 30.300 0.089 0.000 0.865 47 R HN 0.897 nan 8.270 nan 0.000 0.447 48 D N -0.830 119.649 120.400 0.130 0.000 2.423 48 D HA 0.039 4.679 4.640 0.001 0.000 0.208 48 D C 0.183 176.535 176.300 0.087 0.000 1.068 48 D CA -0.046 54.010 54.000 0.094 0.000 0.860 48 D CB 0.413 41.259 40.800 0.076 0.000 0.992 48 D HN -0.002 nan 8.370 nan 0.000 0.504 49 V N 1.689 121.685 119.914 0.137 0.000 2.293 49 V HA 0.402 4.523 4.120 0.001 0.000 0.275 49 V C -0.320 175.823 176.094 0.083 0.000 1.021 49 V CA -0.516 61.841 62.300 0.094 0.000 0.815 49 V CB 1.054 32.959 31.823 0.136 0.000 1.025 49 V HN 0.033 nan 8.190 nan 0.000 0.448 50 S N 6.479 122.193 115.700 0.023 0.000 2.566 50 S HA 0.692 5.162 4.470 0.001 0.000 0.298 50 S C -2.890 171.680 174.600 -0.051 0.000 1.083 50 S CA -1.544 56.681 58.200 0.041 0.000 0.978 50 S CB 2.251 65.501 63.200 0.083 0.000 1.073 50 S HN 0.541 nan 8.310 nan 0.000 0.491 51 P HA 0.298 nan 4.420 nan 0.000 0.276 51 P C -0.977 176.380 177.300 0.095 0.000 1.235 51 P CA -0.394 62.702 63.100 -0.007 0.000 0.772 51 P CB 0.024 31.757 31.700 0.055 0.000 0.871 52 F N 1.767 121.757 119.950 0.066 0.000 2.518 52 F HA 0.013 4.541 4.527 0.001 0.000 0.359 52 F C 1.907 177.726 175.800 0.031 0.000 1.118 52 F CA 0.376 58.423 58.000 0.079 0.000 1.287 52 F CB -0.356 38.683 39.000 0.065 0.000 1.132 52 F HN 0.318 nan 8.300 nan 0.000 0.587 53 D N 0.740 121.306 120.400 0.277 0.000 2.116 53 D HA -0.272 4.369 4.640 0.001 0.000 0.193 53 D C 2.068 178.446 176.300 0.129 0.000 0.998 53 D CA 2.499 56.605 54.000 0.175 0.000 0.836 53 D CB -0.644 40.246 40.800 0.150 0.000 0.951 53 D HN 0.844 nan 8.370 nan 0.000 0.449 54 H N 0.683 119.777 119.070 0.039 0.000 2.289 54 H HA -0.089 4.467 4.556 0.001 0.000 0.296 54 H C 1.902 177.254 175.328 0.041 0.000 1.091 54 H CA 2.524 58.545 56.048 -0.046 0.000 1.274 54 H CB -0.558 29.049 29.762 -0.259 0.000 1.364 54 H HN 0.129 nan 8.280 nan 0.000 0.490 55 S N 1.092 116.572 115.700 -0.366 0.000 2.575 55 S HA 0.023 4.494 4.470 0.001 0.000 0.215 55 S C 0.923 175.521 174.600 -0.004 0.000 0.966 55 S CA -0.427 57.681 58.200 -0.154 0.000 0.911 55 S CB -0.367 62.727 63.200 -0.176 0.000 0.780 55 S HN 0.694 nan 8.310 nan 0.000 0.514 56 R N 1.134 121.649 120.500 0.025 0.000 2.643 56 R HA 0.301 4.642 4.340 0.001 0.000 0.270 56 R C -0.118 176.187 176.300 0.008 0.000 1.061 56 R CA -0.529 55.588 56.100 0.027 0.000 1.107 56 R CB 0.100 30.441 30.300 0.068 0.000 0.999 56 R HN 0.148 nan 8.270 nan 0.000 0.460 57 I N 2.793 123.344 120.570 -0.033 0.000 2.452 57 I HA 0.068 4.239 4.170 0.001 0.000 0.287 57 I C 0.320 176.405 176.117 -0.054 0.000 1.079 57 I CA -0.066 61.207 61.300 -0.045 0.000 1.387 57 I CB 0.674 38.625 38.000 -0.082 0.000 1.404 57 I HN 0.634 nan 8.210 nan 0.000 0.522 58 K N 7.246 127.648 120.400 0.004 0.000 2.234 58 K HA 0.489 4.809 4.320 0.001 0.000 0.277 58 K C -0.361 176.271 176.600 0.053 0.000 1.038 58 K CA -0.685 55.620 56.287 0.030 0.000 0.888 58 K CB 1.467 34.012 32.500 0.076 0.000 1.091 58 K HN 0.436 nan 8.250 nan 0.000 0.467 59 L N 2.966 124.186 121.223 -0.006 0.000 2.483 59 L HA 0.037 4.378 4.340 0.001 0.000 0.275 59 L C 0.947 177.914 176.870 0.162 0.000 1.220 59 L CA -0.050 54.782 54.840 -0.014 0.000 0.833 59 L CB 0.021 42.040 42.059 -0.067 0.000 1.102 59 L HN 0.662 nan 8.230 nan 0.000 0.490 60 H N 0.809 119.888 119.070 0.015 0.000 2.813 60 H HA 0.038 4.595 4.556 0.000 0.000 0.312 60 H C 0.222 175.566 175.328 0.028 0.000 1.228 60 H CA -0.553 55.511 56.048 0.027 0.000 1.154 60 H CB 0.004 29.794 29.762 0.046 0.000 1.418 60 H HN 0.535 nan 8.280 nan 0.000 0.525 61 Q N 0.208 120.086 119.800 0.129 0.000 2.249 61 Q HA 0.151 4.491 4.340 0.001 0.000 0.226 61 Q C 0.110 176.149 176.000 0.066 0.000 0.983 61 Q CA -0.574 55.279 55.803 0.084 0.000 0.930 61 Q CB 1.374 30.145 28.738 0.055 0.000 1.193 61 Q HN 0.381 nan 8.270 nan 0.000 0.508 62 E N 0.462 120.693 120.200 0.052 0.000 2.166 62 E HA -0.112 4.239 4.350 0.001 0.000 0.192 62 E C 0.939 177.559 176.600 0.034 0.000 0.967 62 E CA 0.793 57.216 56.400 0.039 0.000 0.840 62 E CB 0.145 29.865 29.700 0.033 0.000 0.795 62 E HN 0.825 nan 8.360 nan 0.000 0.470 63 D N 1.298 121.720 120.400 0.036 0.000 2.212 63 D HA -0.199 4.442 4.640 0.001 0.000 0.197 63 D C 0.417 176.734 176.300 0.028 0.000 1.004 63 D CA 1.289 55.309 54.000 0.034 0.000 0.864 63 D CB 0.153 40.979 40.800 0.043 0.000 1.027 63 D HN -0.035 nan 8.370 nan 0.000 0.455 64 N N -0.790 117.921 118.700 0.019 0.000 2.571 64 N HA 0.068 4.808 4.740 0.001 0.000 0.286 64 N C -1.026 174.471 175.510 -0.021 0.000 1.138 64 N CA -0.309 52.749 53.050 0.014 0.000 0.859 64 N CB 1.391 39.889 38.487 0.018 0.000 1.414 64 N HN 0.161 nan 8.380 nan 0.000 0.529 65 D N 2.080 122.488 120.400 0.013 0.000 2.392 65 D HA -0.155 4.485 4.640 0.001 0.000 0.228 65 D C 0.036 176.326 176.300 -0.016 0.000 1.003 65 D CA 0.355 54.357 54.000 0.005 0.000 0.917 65 D CB -0.460 40.369 40.800 0.048 0.000 0.890 65 D HN 0.475 nan 8.370 nan 0.000 0.532 66 Y N 0.769 121.004 120.300 -0.109 0.000 2.393 66 Y HA 0.385 4.935 4.550 0.001 0.000 0.338 66 Y C -0.501 175.311 175.900 -0.148 0.000 1.029 66 Y CA -0.885 57.159 58.100 -0.094 0.000 1.239 66 Y CB 0.306 38.728 38.460 -0.062 0.000 1.170 66 Y HN -0.041 nan 8.280 nan 0.000 0.515 67 I N 6.676 126.746 120.570 -0.834 0.000 2.509 67 I HA 0.287 4.457 4.170 0.001 0.000 0.293 67 I C -0.681 174.892 176.117 -0.907 0.000 1.020 67 I CA -0.849 60.001 61.300 -0.750 0.000 1.088 67 I CB 1.157 38.948 38.000 -0.348 0.000 1.267 67 I HN 0.637 nan 8.210 nan 0.000 0.430 68 N N 6.764 125.099 118.700 -0.608 0.000 2.498 68 N HA 0.390 5.131 4.740 0.001 0.000 0.277 68 N C -1.214 174.186 175.510 -0.183 0.000 1.208 68 N CA 0.273 53.152 53.050 -0.284 0.000 1.029 68 N CB 0.098 38.549 38.487 -0.060 0.000 1.403 68 N HN 0.676 nan 8.380 nan 0.000 0.500 69 A N 1.558 124.270 122.820 -0.180 0.000 2.589 69 A HA 0.615 4.935 4.320 0.001 0.000 0.296 69 A C -1.053 176.486 177.584 -0.076 0.000 1.062 69 A CA -0.641 51.326 52.037 -0.116 0.000 0.686 69 A CB 1.245 20.158 19.000 -0.145 0.000 1.282 69 A HN 0.315 nan 8.150 nan 0.000 0.404 70 S N 0.492 116.169 115.700 -0.038 0.000 2.557 70 S HA 0.527 4.997 4.470 0.001 0.000 0.291 70 S C -0.880 173.733 174.600 0.021 0.000 1.116 70 S CA -0.441 57.761 58.200 0.003 0.000 0.992 70 S CB 1.325 64.539 63.200 0.024 0.000 1.028 70 S HN 1.017 nan 8.310 nan 0.000 0.484 71 L N 4.797 126.032 121.223 0.020 0.000 2.369 71 L HA 0.403 4.743 4.340 0.001 0.000 0.279 71 L C -1.155 175.693 176.870 -0.037 0.000 1.108 71 L CA 0.061 54.897 54.840 -0.007 0.000 0.852 71 L CB -0.143 41.902 42.059 -0.024 0.000 1.169 71 L HN 0.449 nan 8.230 nan 0.000 0.452 72 I N 5.548 126.093 120.570 -0.042 0.000 2.322 72 I HA 0.230 4.400 4.170 0.001 0.000 0.292 72 I C 0.231 176.088 176.117 -0.434 0.000 1.060 72 I CA -0.052 61.109 61.300 -0.231 0.000 1.309 72 I CB 0.661 38.711 38.000 0.083 0.000 1.415 72 I HN 0.508 nan 8.210 nan 0.000 0.492 73 K N 7.224 127.020 120.400 -1.007 0.000 2.354 73 K HA 0.399 4.719 4.320 0.001 0.000 0.257 73 K C -0.758 175.576 176.600 -0.442 0.000 1.062 73 K CA -0.461 55.487 56.287 -0.566 0.000 0.971 73 K CB 0.420 32.652 32.500 -0.447 0.000 1.305 73 K HN 0.335 nan 8.250 nan 0.000 0.449 74 M N 3.673 123.154 119.600 -0.199 0.000 2.557 74 M HA 0.040 4.521 4.480 0.001 0.000 0.328 74 M C 1.029 177.315 176.300 -0.024 0.000 1.423 74 M CA 0.333 55.608 55.300 -0.042 0.000 1.418 74 M CB 0.013 32.641 32.600 0.047 0.000 1.381 74 M HN 0.737 nan 8.290 nan 0.000 0.467 75 E N 2.646 122.853 120.200 0.011 0.000 2.045 75 E HA -0.282 4.069 4.350 0.001 0.000 0.212 75 E C 1.483 178.094 176.600 0.018 0.000 1.039 75 E CA 2.295 58.708 56.400 0.023 0.000 0.860 75 E CB 0.132 29.868 29.700 0.059 0.000 0.776 75 E HN 0.772 nan 8.360 nan 0.000 0.467 76 E N -0.409 119.812 120.200 0.036 0.000 2.051 76 E HA -0.194 4.157 4.350 0.001 0.000 0.192 76 E C 1.864 178.474 176.600 0.016 0.000 0.991 76 E CA 1.080 57.498 56.400 0.029 0.000 0.799 76 E CB -0.185 29.541 29.700 0.042 0.000 0.748 76 E HN 0.328 nan 8.360 nan 0.000 0.449 77 A N 0.308 123.139 122.820 0.019 0.000 2.119 77 A HA -0.094 4.227 4.320 0.001 0.000 0.217 77 A C 0.623 178.192 177.584 -0.025 0.000 1.153 77 A CA 0.728 52.768 52.037 0.006 0.000 0.692 77 A CB -0.063 18.951 19.000 0.024 0.000 0.799 77 A HN 0.423 nan 8.150 nan 0.000 0.458 78 Q N -1.598 118.181 119.800 -0.035 0.000 2.460 78 Q HA -0.195 4.145 4.340 0.001 0.000 0.311 78 Q C -0.183 175.753 176.000 -0.106 0.000 1.396 78 Q CA 1.223 56.990 55.803 -0.060 0.000 0.838 78 Q CB -1.484 27.227 28.738 -0.044 0.000 1.140 78 Q HN 0.805 nan 8.270 nan 0.000 0.415 79 R N 0.083 120.489 120.500 -0.156 0.000 2.523 79 R HA 0.426 4.767 4.340 0.001 0.000 0.278 79 R C -1.305 174.746 176.300 -0.414 0.000 1.150 79 R CA -0.137 55.791 56.100 -0.286 0.000 0.987 79 R CB 1.431 31.551 30.300 -0.299 0.000 1.232 79 R HN 0.104 nan 8.270 nan 0.000 0.424 80 S N 2.672 118.098 115.700 -0.457 0.000 2.638 80 S HA 0.679 5.149 4.470 0.001 0.000 0.298 80 S C -1.357 172.874 174.600 -0.615 0.000 1.111 80 S CA -0.504 57.447 58.200 -0.415 0.000 1.027 80 S CB 0.952 64.017 63.200 -0.224 0.000 1.064 80 S HN 0.434 nan 8.310 nan 0.000 0.525 81 Y N -0.443 119.815 120.300 -0.070 0.000 2.638 81 Y HA 0.612 5.163 4.550 0.001 0.000 0.339 81 Y C -0.456 175.412 175.900 -0.054 0.000 1.084 81 Y CA -1.207 56.872 58.100 -0.035 0.000 1.068 81 Y CB 0.852 39.321 38.460 0.014 0.000 1.294 81 Y HN 0.423 nan 8.280 nan 0.000 0.480 82 I N 3.013 123.666 120.570 0.137 0.000 2.355 82 I HA 0.302 4.472 4.170 0.001 0.000 0.288 82 I C -1.047 175.096 176.117 0.044 0.000 0.999 82 I CA -0.348 60.977 61.300 0.042 0.000 1.163 82 I CB 0.738 38.712 38.000 -0.043 0.000 1.316 82 I HN 0.275 nan 8.210 nan 0.000 0.454 83 L N 5.951 127.192 121.223 0.031 0.000 2.275 83 L HA 0.534 4.875 4.340 0.001 0.000 0.288 83 L C 0.156 177.022 176.870 -0.007 0.000 1.046 83 L CA -0.116 54.730 54.840 0.011 0.000 0.805 83 L CB 1.502 43.561 42.059 -0.001 0.000 1.193 83 L HN 0.523 nan 8.230 nan 0.000 0.426 84 T N 1.470 116.030 114.554 0.011 0.000 2.887 84 T HA 0.373 4.723 4.350 0.001 0.000 0.292 84 T C -0.654 174.046 174.700 0.000 0.000 1.087 84 T CA -0.601 61.491 62.100 -0.015 0.000 1.009 84 T CB 1.857 70.704 68.868 -0.034 0.000 1.203 84 T HN 0.688 nan 8.240 nan 0.000 0.518 85 Q N 0.809 120.583 119.800 -0.043 0.000 2.396 85 Q HA 0.583 4.923 4.340 0.001 0.000 0.221 85 Q C 0.530 176.427 176.000 -0.171 0.000 1.025 85 Q CA -0.943 54.839 55.803 -0.035 0.000 0.946 85 Q CB 0.080 28.802 28.738 -0.026 0.000 1.224 85 Q HN 0.706 nan 8.270 nan 0.000 0.539 86 G N 1.816 110.552 108.800 -0.106 0.000 2.354 86 G HA2 0.283 4.244 3.960 0.001 0.000 0.266 86 G HA3 0.283 4.244 3.960 0.001 0.000 0.266 86 G C -2.287 172.413 174.900 -0.334 0.000 1.242 86 G CA -1.057 43.893 45.100 -0.251 0.000 0.923 86 G HN 0.475 nan 8.290 nan 0.000 0.476 87 P HA -0.031 nan 4.420 nan 0.000 0.263 87 P C 0.384 177.540 177.300 -0.239 0.000 1.175 87 P CA 0.217 63.022 63.100 -0.492 0.000 0.761 87 P CB 0.746 31.937 31.700 -0.849 0.000 0.794 88 L N 5.970 127.094 121.223 -0.166 0.000 2.466 88 L HA 0.160 4.500 4.340 0.001 0.000 0.257 88 L C -0.981 175.846 176.870 -0.072 0.000 1.189 88 L CA -1.659 53.121 54.840 -0.100 0.000 0.813 88 L CB -0.091 41.923 42.059 -0.075 0.000 1.118 88 L HN 0.261 nan 8.230 nan 0.000 0.471 89 P HA -0.087 nan 4.420 nan 0.000 0.226 89 P C 0.499 177.787 177.300 -0.020 0.000 1.153 89 P CA 0.889 63.981 63.100 -0.013 0.000 0.777 89 P CB -0.031 31.665 31.700 -0.007 0.000 0.794 90 N N -1.187 117.488 118.700 -0.042 0.000 2.412 90 N HA -0.010 4.730 4.740 0.001 0.000 0.184 90 N C 0.616 176.000 175.510 -0.209 0.000 1.101 90 N CA 0.975 53.987 53.050 -0.062 0.000 0.881 90 N CB -0.766 37.715 38.487 -0.009 0.000 0.969 90 N HN 0.157 nan 8.380 nan 0.000 0.459 91 T N -4.201 110.219 114.554 -0.225 0.000 3.200 91 T HA 0.261 4.612 4.350 0.001 0.000 0.284 91 T C 1.284 175.803 174.700 -0.300 0.000 1.009 91 T CA -0.384 61.483 62.100 -0.388 0.000 0.907 91 T CB -0.936 67.906 68.868 -0.044 0.000 1.120 91 T HN 0.087 nan 8.240 nan 0.000 0.534 92 C N 1.294 120.469 119.300 -0.208 0.000 2.446 92 C HA 0.249 4.709 4.460 0.001 0.000 0.279 92 C C 2.945 177.719 174.990 -0.359 0.000 1.366 92 C CA 0.832 59.742 59.018 -0.181 0.000 1.763 92 C CB -1.200 26.593 27.740 0.089 0.000 1.929 92 C HN 0.802 nan 8.230 nan 0.000 0.509 93 G N -0.441 108.188 108.800 -0.285 0.000 2.396 93 G HA2 -0.123 3.838 3.960 0.001 0.000 0.214 93 G HA3 -0.123 3.838 3.960 0.001 0.000 0.214 93 G C 1.056 175.927 174.900 -0.048 0.000 1.166 93 G CA 0.544 45.520 45.100 -0.207 0.000 0.793 93 G HN 0.704 nan 8.290 nan 0.000 0.533 94 H N -0.735 118.320 119.070 -0.026 0.000 2.289 94 H HA -0.170 4.387 4.556 0.000 0.000 0.294 94 H C 2.244 177.508 175.328 -0.105 0.000 1.095 94 H CA 1.386 57.401 56.048 -0.054 0.000 1.256 94 H CB -0.293 29.429 29.762 -0.067 0.000 1.359 94 H HN 0.345 nan 8.280 nan 0.000 0.487 95 F N 0.658 120.463 119.950 -0.241 0.000 2.091 95 F HA -0.295 4.232 4.527 0.001 0.000 0.299 95 F C 1.728 177.237 175.800 -0.485 0.000 1.103 95 F CA 1.626 59.338 58.000 -0.480 0.000 1.228 95 F CB -0.470 38.065 39.000 -0.776 0.000 0.984 95 F HN 0.139 nan 8.300 nan 0.000 0.477 96 W N 0.700 121.949 121.300 -0.086 0.000 2.467 96 W HA -0.053 4.607 4.660 0.000 0.000 0.275 96 W C 2.543 179.041 176.519 -0.035 0.000 1.239 96 W CA 0.981 58.265 57.345 -0.102 0.000 1.266 96 W CB -0.522 28.886 29.460 -0.087 0.000 1.112 96 W HN 0.143 nan 8.180 nan 0.000 0.576 97 E N 0.951 121.240 120.200 0.149 0.000 2.085 97 E HA -0.311 4.039 4.350 0.001 0.000 0.194 97 E C 2.121 178.731 176.600 0.017 0.000 0.994 97 E CA 1.718 58.189 56.400 0.118 0.000 0.801 97 E CB -0.363 29.386 29.700 0.081 0.000 0.743 97 E HN 0.318 nan 8.360 nan 0.000 0.453 98 M N 0.385 119.912 119.600 -0.121 0.000 2.108 98 M HA -0.164 4.316 4.480 0.001 0.000 0.261 98 M C 2.007 178.178 176.300 -0.216 0.000 1.066 98 M CA 1.504 56.673 55.300 -0.218 0.000 1.107 98 M CB 0.077 32.491 32.600 -0.310 0.000 1.356 98 M HN 0.087 nan 8.290 nan 0.000 0.406 99 V N -0.325 119.440 119.914 -0.249 0.000 2.427 99 V HA -0.274 3.846 4.120 0.001 0.000 0.248 99 V C 2.109 178.187 176.094 -0.026 0.000 1.051 99 V CA 1.844 64.040 62.300 -0.173 0.000 1.048 99 V CB -1.168 30.543 31.823 -0.187 0.000 0.666 99 V HN 0.740 nan 8.190 nan 0.000 0.456 100 W N 1.530 122.813 121.300 -0.028 0.000 2.352 100 W HA -0.164 4.497 4.660 0.001 0.000 0.322 100 W C 2.392 178.882 176.519 -0.048 0.000 1.208 100 W CA 2.196 59.541 57.345 0.000 0.000 1.286 100 W CB -0.321 29.158 29.460 0.032 0.000 1.167 100 W HN 0.331 nan 8.180 nan 0.000 0.469 101 E N -0.150 120.066 120.200 0.026 0.000 2.058 101 E HA -0.285 4.065 4.350 0.001 0.000 0.194 101 E C 1.992 178.510 176.600 -0.137 0.000 0.997 101 E CA 1.493 57.829 56.400 -0.107 0.000 0.801 101 E CB -0.459 28.989 29.700 -0.420 0.000 0.746 101 E HN 0.194 nan 8.360 nan 0.000 0.450 102 Q N 0.327 120.036 119.800 -0.152 0.000 2.436 102 Q HA -0.028 4.312 4.340 0.001 0.000 0.209 102 Q C -0.012 175.916 176.000 -0.120 0.000 0.965 102 Q CA 0.550 56.284 55.803 -0.115 0.000 0.910 102 Q CB 0.097 28.758 28.738 -0.128 0.000 0.980 102 Q HN 0.256 nan 8.270 nan 0.000 0.491 103 K N 0.317 120.610 120.400 -0.177 0.000 3.203 103 K HA -0.072 4.248 4.320 0.001 0.000 0.270 103 K C -0.696 175.817 176.600 -0.146 0.000 1.132 103 K CA 0.219 56.383 56.287 -0.204 0.000 0.794 103 K CB -2.058 30.354 32.500 -0.148 0.000 1.270 103 K HN 0.040 nan 8.250 nan 0.000 0.491 104 S N 0.195 115.807 115.700 -0.147 0.000 2.616 104 S HA 0.306 4.777 4.470 0.001 0.000 0.277 104 S C 1.190 175.712 174.600 -0.130 0.000 1.234 104 S CA -0.908 57.222 58.200 -0.117 0.000 1.028 104 S CB 1.992 65.126 63.200 -0.110 0.000 0.988 104 S HN 0.361 nan 8.310 nan 0.000 0.522 105 R N 0.773 121.166 120.500 -0.177 0.000 2.195 105 R HA 0.200 4.540 4.340 0.001 0.000 0.197 105 R C 0.597 176.864 176.300 -0.056 0.000 0.990 105 R CA 0.340 56.291 56.100 -0.250 0.000 1.048 105 R CB 0.128 29.993 30.300 -0.725 0.000 0.997 105 R HN 0.729 nan 8.270 nan 0.000 0.502 106 G N 0.026 108.836 108.800 0.016 0.000 2.619 106 G HA2 0.515 4.476 3.960 0.001 0.000 0.296 106 G HA3 0.515 4.476 3.960 0.001 0.000 0.296 106 G C -1.721 173.265 174.900 0.144 0.000 1.334 106 G CA -0.370 44.831 45.100 0.168 0.000 0.934 106 G HN -0.030 nan 8.290 nan 0.000 0.476 107 V N 0.540 120.585 119.914 0.219 0.000 2.531 107 V HA 0.506 4.626 4.120 0.001 0.000 0.301 107 V C -0.447 175.712 176.094 0.108 0.000 1.034 107 V CA -0.696 61.716 62.300 0.187 0.000 0.865 107 V CB 1.785 33.833 31.823 0.374 0.000 0.995 107 V HN 0.596 nan 8.190 nan 0.000 0.424 108 V N 5.753 125.664 119.914 -0.005 0.000 2.347 108 V HA 0.470 4.590 4.120 0.001 0.000 0.280 108 V C -0.057 175.838 176.094 -0.332 0.000 1.021 108 V CA -0.364 61.855 62.300 -0.135 0.000 0.847 108 V CB 1.502 33.112 31.823 -0.355 0.000 0.990 108 V HN 0.927 nan 8.190 nan 0.000 0.444 109 M N 5.814 125.154 119.600 -0.433 0.000 2.055 109 M HA 0.447 4.928 4.480 0.001 0.000 0.347 109 M C -0.060 175.967 176.300 -0.456 0.000 1.123 109 M CA -0.260 54.599 55.300 -0.735 0.000 1.035 109 M CB 0.676 32.828 32.600 -0.747 0.000 1.484 109 M HN 0.590 nan 8.290 nan 0.000 0.428 110 L N 3.872 124.780 121.223 -0.525 0.000 2.611 110 L HA 0.211 4.552 4.340 0.001 0.000 0.229 110 L C 0.062 176.780 176.870 -0.252 0.000 1.137 110 L CA -0.154 54.461 54.840 -0.375 0.000 0.901 110 L CB -0.988 40.690 42.059 -0.636 0.000 1.098 110 L HN 0.755 nan 8.230 nan 0.000 0.456 111 N N -1.058 117.546 118.700 -0.160 0.000 2.469 111 N HA 0.463 5.203 4.740 0.001 0.000 0.286 111 N C -0.542 175.121 175.510 0.255 0.000 1.275 111 N CA -0.942 52.104 53.050 -0.007 0.000 0.790 111 N CB 1.261 39.701 38.487 -0.078 0.000 1.446 111 N HN -0.131 nan 8.380 nan 0.000 0.501 112 R N 0.130 120.788 120.500 0.263 0.000 2.486 112 R HA 0.357 4.698 4.340 0.001 0.000 0.286 112 R C 0.560 177.015 176.300 0.259 0.000 0.999 112 R CA -0.790 55.507 56.100 0.328 0.000 0.993 112 R CB 1.407 31.828 30.300 0.202 0.000 1.084 112 R HN 0.479 nan 8.270 nan 0.000 0.487 113 V N 2.257 122.341 119.914 0.283 0.000 2.626 113 V HA -0.139 3.981 4.120 0.001 0.000 0.252 113 V C 0.852 177.021 176.094 0.125 0.000 1.067 113 V CA 1.380 63.799 62.300 0.197 0.000 1.081 113 V CB -0.275 31.641 31.823 0.156 0.000 0.686 113 V HN 0.638 nan 8.190 nan 0.000 0.468 114 M N 0.430 120.099 119.600 0.114 0.000 2.167 114 M HA 0.467 4.947 4.480 0.001 0.000 0.333 114 M C -0.946 175.408 176.300 0.091 0.000 1.030 114 M CA 0.160 55.513 55.300 0.087 0.000 0.963 114 M CB 1.344 33.984 32.600 0.066 0.000 1.589 114 M HN 0.155 nan 8.290 nan 0.000 0.431 115 E N 3.577 123.827 120.200 0.083 0.000 2.331 115 E HA 0.343 4.694 4.350 0.001 0.000 0.275 115 E C -0.936 175.710 176.600 0.077 0.000 0.895 115 E CA -0.977 55.470 56.400 0.080 0.000 0.753 115 E CB 1.730 31.475 29.700 0.075 0.000 1.216 115 E HN 0.663 nan 8.360 nan 0.000 0.434 116 K N 0.876 121.319 120.400 0.073 0.000 3.012 116 K HA -0.310 4.010 4.320 0.001 0.000 0.259 116 K C 0.718 177.356 176.600 0.063 0.000 0.989 116 K CA 0.921 57.250 56.287 0.070 0.000 0.728 116 K CB -1.415 31.139 32.500 0.088 0.000 1.260 116 K HN 1.046 nan 8.250 nan 0.000 0.480 117 G N -1.819 107.014 108.800 0.056 0.000 2.217 117 G HA2 -0.310 3.650 3.960 0.001 0.000 0.246 117 G HA3 -0.310 3.650 3.960 0.001 0.000 0.246 117 G C -0.018 174.911 174.900 0.048 0.000 0.990 117 G CA 0.204 45.333 45.100 0.047 0.000 0.627 117 G HN 0.462 nan 8.290 nan 0.000 0.522 118 S N 0.134 115.870 115.700 0.060 0.000 2.568 118 S HA 0.749 5.219 4.470 0.001 0.000 0.302 118 S C -0.100 174.539 174.600 0.065 0.000 1.082 118 S CA -0.842 57.396 58.200 0.062 0.000 1.009 118 S CB 2.121 65.368 63.200 0.079 0.000 1.069 118 S HN 0.433 nan 8.310 nan 0.000 0.500 119 L N 2.954 124.210 121.223 0.054 0.000 2.342 119 L HA 0.286 4.626 4.340 0.001 0.000 0.285 119 L C 1.102 178.007 176.870 0.059 0.000 1.095 119 L CA -0.415 54.456 54.840 0.052 0.000 0.843 119 L CB 0.246 42.324 42.059 0.031 0.000 1.201 119 L HN 0.599 nan 8.230 nan 0.000 0.445 120 K N 1.388 121.837 120.400 0.080 0.000 2.418 120 K HA 0.117 4.437 4.320 0.001 0.000 0.195 120 K C 0.032 176.678 176.600 0.077 0.000 1.035 120 K CA 0.284 56.628 56.287 0.095 0.000 1.003 120 K CB 0.107 32.668 32.500 0.101 0.000 0.793 120 K HN 0.609 nan 8.250 nan 0.000 0.494 121 C N -0.335 119.009 119.300 0.073 0.000 3.274 121 C HA 0.540 5.000 4.460 0.001 0.000 0.415 121 C C -0.868 174.175 174.990 0.090 0.000 1.009 121 C CA -1.135 57.932 59.018 0.083 0.000 1.163 121 C CB 0.531 28.382 27.740 0.186 0.000 1.549 121 C HN 0.435 nan 8.230 nan 0.000 0.599 122 A N 3.332 126.192 122.820 0.067 0.000 2.406 122 A HA 0.496 4.816 4.320 0.001 0.000 0.243 122 A C 0.211 177.844 177.584 0.082 0.000 1.082 122 A CA 0.169 52.242 52.037 0.060 0.000 0.786 122 A CB 0.212 19.243 19.000 0.052 0.000 1.029 122 A HN 1.053 nan 8.150 nan 0.000 0.495 123 Q N 1.065 120.808 119.800 -0.095 0.000 2.641 123 Q HA 0.234 4.575 4.340 0.001 0.000 0.225 123 Q C -0.146 175.672 176.000 -0.304 0.000 1.309 123 Q CA 0.428 55.981 55.803 -0.417 0.000 0.935 123 Q CB -0.595 27.902 28.738 -0.402 0.000 1.557 123 Q HN 0.726 nan 8.270 nan 0.000 0.563 124 Y N 1.043 121.303 120.300 -0.067 0.000 2.482 124 Y HA 0.309 4.860 4.550 0.000 0.000 0.270 124 Y C -0.391 175.847 175.900 0.564 0.000 1.152 124 Y CA -1.109 57.122 58.100 0.218 0.000 1.292 124 Y CB -0.290 38.166 38.460 -0.007 0.000 1.070 124 Y HN 0.394 nan 8.280 nan 0.000 0.528 125 W N 0.801 121.974 121.300 -0.212 0.000 2.799 125 W HA 0.796 5.456 4.660 0.001 0.000 0.349 125 W C -3.215 173.235 176.519 -0.115 0.000 1.100 125 W CA -3.508 53.783 57.345 -0.091 0.000 1.174 125 W CB 0.580 29.850 29.460 -0.317 0.000 1.427 125 W HN -0.353 nan 8.180 nan 0.000 0.547 126 P HA 0.107 nan 4.420 nan 0.000 0.276 126 P C -0.013 177.258 177.300 -0.049 0.000 1.243 126 P CA 0.114 63.143 63.100 -0.118 0.000 0.768 126 P CB 1.231 32.895 31.700 -0.061 0.000 0.856 127 Q N 1.924 121.615 119.800 -0.181 0.000 2.444 127 Q HA -0.019 4.322 4.340 0.001 0.000 0.206 127 Q C 0.419 176.412 176.000 -0.012 0.000 0.948 127 Q CA 0.686 56.461 55.803 -0.047 0.000 0.946 127 Q CB -0.000 28.654 28.738 -0.139 0.000 1.027 127 Q HN 0.482 nan 8.270 nan 0.000 0.513 128 K N -0.657 119.723 120.400 -0.033 0.000 2.543 128 K HA 0.127 4.447 4.320 0.001 0.000 0.255 128 K C 0.255 176.841 176.600 -0.024 0.000 0.934 128 K CA -0.608 55.668 56.287 -0.019 0.000 0.810 128 K CB 1.486 33.969 32.500 -0.028 0.000 1.315 128 K HN -0.110 nan 8.250 nan 0.000 0.433 129 E N 3.147 123.339 120.200 -0.013 0.000 3.003 129 E HA -0.439 3.912 4.350 0.001 0.000 0.238 129 E C 0.740 177.323 176.600 -0.029 0.000 0.891 129 E CA 3.015 59.405 56.400 -0.018 0.000 1.311 129 E CB -1.176 28.518 29.700 -0.010 0.000 1.381 129 E HN 0.831 nan 8.360 nan 0.000 0.452 130 E N 1.687 121.869 120.200 -0.031 0.000 2.233 130 E HA -0.149 4.201 4.350 0.001 0.000 0.199 130 E C 0.609 177.180 176.600 -0.048 0.000 1.004 130 E CA 2.030 58.408 56.400 -0.036 0.000 0.819 130 E CB -0.389 29.291 29.700 -0.033 0.000 0.738 130 E HN 0.577 nan 8.360 nan 0.000 0.478 131 K N 1.605 121.971 120.400 -0.056 0.000 2.540 131 K HA 0.294 4.615 4.320 0.001 0.000 0.218 131 K C -1.019 175.527 176.600 -0.091 0.000 1.017 131 K CA -0.559 55.684 56.287 -0.075 0.000 1.029 131 K CB 0.978 33.431 32.500 -0.078 0.000 1.348 131 K HN -0.114 nan 8.250 nan 0.000 0.508 132 E N 2.277 122.419 120.200 -0.097 0.000 2.425 132 E HA 0.086 4.437 4.350 0.001 0.000 0.258 132 E C -0.023 176.472 176.600 -0.174 0.000 1.151 132 E CA 0.218 56.543 56.400 -0.125 0.000 0.958 132 E CB 0.371 29.997 29.700 -0.122 0.000 0.968 132 E HN 0.407 nan 8.360 nan 0.000 0.451 133 M N 0.954 120.411 119.600 -0.238 0.000 2.472 133 M HA 0.502 4.983 4.480 0.001 0.000 0.331 133 M C -0.745 175.248 176.300 -0.511 0.000 1.170 133 M CA -0.670 54.380 55.300 -0.415 0.000 1.009 133 M CB 1.141 33.448 32.600 -0.489 0.000 1.672 133 M HN 0.339 nan 8.290 nan 0.000 0.453 134 I N 1.927 122.134 120.570 -0.606 0.000 2.512 134 I HA 0.317 4.488 4.170 0.001 0.000 0.287 134 I C -1.352 174.412 176.117 -0.589 0.000 1.069 134 I CA -0.057 60.957 61.300 -0.477 0.000 1.056 134 I CB 1.547 39.406 38.000 -0.235 0.000 1.229 134 I HN 0.450 nan 8.210 nan 0.000 0.429 135 F N 5.395 125.340 119.950 -0.009 0.000 2.368 135 F HA 0.328 4.855 4.527 0.000 0.000 0.362 135 F C 1.575 177.379 175.800 0.007 0.000 1.137 135 F CA -0.382 57.631 58.000 0.021 0.000 1.161 135 F CB 0.332 39.380 39.000 0.081 0.000 1.265 135 F HN 0.536 nan 8.300 nan 0.000 0.530 136 E N 1.568 121.813 120.200 0.074 0.000 2.077 136 E HA -0.222 4.128 4.350 0.001 0.000 0.193 136 E C 1.738 178.381 176.600 0.072 0.000 0.989 136 E CA 1.590 58.017 56.400 0.044 0.000 0.800 136 E CB -0.055 29.655 29.700 0.017 0.000 0.746 136 E HN 0.702 nan 8.360 nan 0.000 0.452 137 D N 0.580 121.041 120.400 0.101 0.000 2.144 137 D HA -0.144 4.497 4.640 0.001 0.000 0.199 137 D C 1.869 178.238 176.300 0.115 0.000 0.984 137 D CA 1.862 55.923 54.000 0.100 0.000 0.834 137 D CB -0.408 40.453 40.800 0.102 0.000 0.955 137 D HN 0.230 nan 8.370 nan 0.000 0.465 138 T N -3.843 110.798 114.554 0.146 0.000 3.054 138 T HA 0.120 4.470 4.350 0.001 0.000 0.255 138 T C 0.586 175.332 174.700 0.077 0.000 1.035 138 T CA 0.092 62.266 62.100 0.123 0.000 0.941 138 T CB -0.402 68.553 68.868 0.144 0.000 1.026 138 T HN 0.060 nan 8.240 nan 0.000 0.533 139 N N 0.284 119.026 118.700 0.071 0.000 2.780 139 N HA -0.115 4.626 4.740 0.001 0.000 0.248 139 N C -0.968 174.524 175.510 -0.030 0.000 1.102 139 N CA 0.401 53.455 53.050 0.005 0.000 0.697 139 N CB -1.954 36.512 38.487 -0.035 0.000 1.028 139 N HN 0.690 nan 8.380 nan 0.000 0.554 140 L N -0.219 121.043 121.223 0.063 0.000 2.342 140 L HA 0.486 4.826 4.340 0.001 0.000 0.271 140 L C 0.462 177.374 176.870 0.070 0.000 1.008 140 L CA -0.824 54.048 54.840 0.054 0.000 0.818 140 L CB 1.967 44.142 42.059 0.194 0.000 1.296 140 L HN 0.067 nan 8.230 nan 0.000 0.427 141 K N 2.601 122.988 120.400 -0.021 0.000 2.208 141 K HA 0.774 5.095 4.320 0.001 0.000 0.247 141 K C -1.771 174.785 176.600 -0.074 0.000 0.953 141 K CA -0.639 55.597 56.287 -0.085 0.000 0.837 141 K CB 2.168 34.611 32.500 -0.095 0.000 1.131 141 K HN 0.410 nan 8.250 nan 0.000 0.431 142 L N 1.747 122.892 121.223 -0.131 0.000 2.493 142 L HA 0.468 4.808 4.340 0.001 0.000 0.265 142 L C -1.760 175.032 176.870 -0.131 0.000 0.954 142 L CA 0.134 54.882 54.840 -0.153 0.000 0.844 142 L CB 2.517 44.444 42.059 -0.221 0.000 1.302 142 L HN 0.731 nan 8.230 nan 0.000 0.405 143 T N 4.770 119.264 114.554 -0.100 0.000 2.886 143 T HA 0.470 4.821 4.350 0.001 0.000 0.292 143 T C -0.996 173.680 174.700 -0.040 0.000 1.012 143 T CA -0.425 61.636 62.100 -0.066 0.000 0.982 143 T CB 1.618 70.456 68.868 -0.050 0.000 1.018 143 T HN 0.588 nan 8.240 nan 0.000 0.451 144 L N 4.536 125.749 121.223 -0.017 0.000 2.477 144 L HA 0.236 4.576 4.340 0.001 0.000 0.272 144 L C 0.512 177.380 176.870 -0.003 0.000 1.157 144 L CA 0.223 55.067 54.840 0.008 0.000 0.889 144 L CB -0.118 41.963 42.059 0.037 0.000 1.158 144 L HN 0.600 nan 8.230 nan 0.000 0.473 145 I N 2.082 122.651 120.570 -0.002 0.000 2.729 145 I HA 0.183 4.353 4.170 0.001 0.000 0.256 145 I C 0.789 176.906 176.117 0.000 0.000 1.115 145 I CA 0.811 62.110 61.300 -0.003 0.000 1.446 145 I CB -0.940 37.059 38.000 -0.003 0.000 1.176 145 I HN 0.752 nan 8.210 nan 0.000 0.446 146 S N 0.362 116.062 115.700 0.001 0.000 2.643 146 S HA 0.661 5.131 4.470 0.001 0.000 0.270 146 S C -0.934 173.669 174.600 0.005 0.000 1.166 146 S CA -0.945 57.257 58.200 0.003 0.000 0.815 146 S CB 2.681 65.881 63.200 0.000 0.000 1.139 146 S HN 0.281 nan 8.310 nan 0.000 0.472 147 E N -0.584 119.621 120.200 0.008 0.000 2.383 147 E HA 0.642 4.993 4.350 0.001 0.000 0.275 147 E C -2.080 174.519 176.600 -0.003 0.000 0.918 147 E CA -0.811 55.594 56.400 0.008 0.000 0.764 147 E CB 1.808 31.528 29.700 0.034 0.000 1.252 147 E HN 0.487 nan 8.360 nan 0.000 0.449 148 D N 2.903 123.295 120.400 -0.012 0.000 2.404 148 D HA 0.214 4.854 4.640 0.001 0.000 0.267 148 D C -0.683 175.570 176.300 -0.078 0.000 1.194 148 D CA -0.532 53.450 54.000 -0.029 0.000 0.910 148 D CB 0.516 41.311 40.800 -0.009 0.000 1.090 148 D HN 0.467 nan 8.370 nan 0.000 0.511 149 I N 3.552 124.074 120.570 -0.079 0.000 2.517 149 I HA 0.126 4.296 4.170 0.001 0.000 0.285 149 I C 0.978 176.974 176.117 -0.202 0.000 1.106 149 I CA -0.134 61.095 61.300 -0.119 0.000 1.402 149 I CB 0.315 38.274 38.000 -0.069 0.000 1.399 149 I HN 0.224 nan 8.210 nan 0.000 0.535 150 K N 4.017 124.196 120.400 -0.369 0.000 2.393 150 K HA 0.411 4.732 4.320 0.001 0.000 0.241 150 K C 1.288 177.732 176.600 -0.259 0.000 1.055 150 K CA -0.432 55.596 56.287 -0.430 0.000 0.951 150 K CB 0.788 32.694 32.500 -0.991 0.000 1.285 150 K HN 0.540 nan 8.250 nan 0.000 0.500 151 T N -0.984 113.499 114.554 -0.119 0.000 2.821 151 T HA -0.148 4.202 4.350 0.001 0.000 0.267 151 T C 1.625 176.381 174.700 0.092 0.000 1.046 151 T CA 1.497 63.623 62.100 0.043 0.000 1.139 151 T CB -0.334 68.640 68.868 0.176 0.000 0.871 151 T HN 0.676 nan 8.240 nan 0.000 0.454 152 Y N 0.366 120.601 120.300 -0.108 0.000 2.500 152 Y HA 0.554 5.105 4.550 0.001 0.000 0.246 152 Y C 0.153 175.998 175.900 -0.091 0.000 1.146 152 Y CA -2.522 55.529 58.100 -0.081 0.000 1.230 152 Y CB -0.186 38.233 38.460 -0.069 0.000 1.214 152 Y HN 0.416 nan 8.280 nan 0.000 0.526 153 Y N -2.046 117.900 120.300 -0.591 0.000 2.638 153 Y HA 0.826 5.376 4.550 0.001 0.000 0.335 153 Y C -1.325 174.462 175.900 -0.187 0.000 1.155 153 Y CA -1.807 56.038 58.100 -0.424 0.000 1.046 153 Y CB 1.272 39.441 38.460 -0.484 0.000 1.303 153 Y HN -0.148 nan 8.280 nan 0.000 0.460 154 T N 2.184 116.799 114.554 0.101 0.000 2.881 154 T HA 0.570 4.920 4.350 0.001 0.000 0.290 154 T C -1.380 173.436 174.700 0.194 0.000 1.000 154 T CA -0.728 61.402 62.100 0.050 0.000 0.978 154 T CB 1.686 70.576 68.868 0.038 0.000 0.997 154 T HN 0.624 nan 8.240 nan 0.000 0.443 155 V N 4.103 124.084 119.914 0.111 0.000 2.370 155 V HA 0.517 4.637 4.120 0.001 0.000 0.279 155 V C 0.217 176.265 176.094 -0.076 0.000 1.029 155 V CA -0.826 61.454 62.300 -0.034 0.000 0.870 155 V CB 1.081 32.898 31.823 -0.010 0.000 0.984 155 V HN 0.691 nan 8.190 nan 0.000 0.451 156 R N 3.328 123.756 120.500 -0.119 0.000 2.589 156 R HA 0.501 4.842 4.340 0.001 0.000 0.293 156 R C -0.474 175.758 176.300 -0.113 0.000 0.963 156 R CA -0.627 55.432 56.100 -0.069 0.000 0.905 156 R CB 2.066 32.341 30.300 -0.042 0.000 1.144 156 R HN 0.778 nan 8.270 nan 0.000 0.459 157 Q N 4.822 124.583 119.800 -0.064 0.000 2.325 157 Q HA 0.339 4.679 4.340 0.001 0.000 0.262 157 Q C -1.361 174.627 176.000 -0.019 0.000 0.968 157 Q CA -0.417 55.358 55.803 -0.046 0.000 0.877 157 Q CB 1.048 29.764 28.738 -0.037 0.000 1.253 157 Q HN 0.550 nan 8.270 nan 0.000 0.448 158 L N 2.680 123.896 121.223 -0.013 0.000 2.334 158 L HA 0.536 4.877 4.340 0.001 0.000 0.273 158 L C -0.258 176.607 176.870 -0.009 0.000 1.013 158 L CA -0.717 54.112 54.840 -0.018 0.000 0.816 158 L CB 2.079 44.124 42.059 -0.023 0.000 1.278 158 L HN 0.695 nan 8.230 nan 0.000 0.431 159 E N 2.410 122.598 120.200 -0.021 0.000 2.133 159 E HA 0.406 4.756 4.350 0.001 0.000 0.274 159 E C -1.613 174.978 176.600 -0.015 0.000 0.930 159 E CA -0.832 55.569 56.400 0.003 0.000 0.770 159 E CB 1.851 31.555 29.700 0.007 0.000 1.104 159 E HN 0.335 nan 8.360 nan 0.000 0.403 160 L N 4.709 125.966 121.223 0.056 0.000 2.280 160 L HA 0.369 4.710 4.340 0.001 0.000 0.287 160 L C -0.866 176.138 176.870 0.223 0.000 1.023 160 L CA -0.156 54.750 54.840 0.111 0.000 0.819 160 L CB 1.405 43.590 42.059 0.210 0.000 1.212 160 L HN 0.592 nan 8.230 nan 0.000 0.420 161 E N 3.569 123.807 120.200 0.063 0.000 2.176 161 E HA 0.209 4.560 4.350 0.001 0.000 0.267 161 E C -0.816 175.611 176.600 -0.288 0.000 0.893 161 E CA -0.791 55.576 56.400 -0.055 0.000 0.761 161 E CB 1.124 30.797 29.700 -0.045 0.000 1.133 161 E HN 0.605 nan 8.360 nan 0.000 0.409 162 N N 5.625 123.858 118.700 -0.778 0.000 2.498 162 N HA 0.007 4.748 4.740 0.001 0.000 0.277 162 N C 0.737 175.996 175.510 -0.418 0.000 1.208 162 N CA 0.143 52.657 53.050 -0.892 0.000 1.029 162 N CB 0.025 37.354 38.487 -1.930 0.000 1.403 162 N HN 0.685 nan 8.380 nan 0.000 0.500 163 L N 1.325 122.392 121.223 -0.259 0.000 2.263 163 L HA -0.226 4.114 4.340 0.001 0.000 0.216 163 L C 1.716 178.511 176.870 -0.126 0.000 1.111 163 L CA 1.215 55.967 54.840 -0.148 0.000 0.773 163 L CB -0.643 41.355 42.059 -0.102 0.000 0.906 163 L HN 0.484 nan 8.230 nan 0.000 0.439 164 T N -1.789 112.673 114.554 -0.153 0.000 2.867 164 T HA -0.124 4.226 4.350 0.001 0.000 0.268 164 T C 1.801 176.457 174.700 -0.072 0.000 1.057 164 T CA 1.817 63.859 62.100 -0.097 0.000 1.136 164 T CB -0.210 68.603 68.868 -0.091 0.000 0.874 164 T HN 0.572 nan 8.240 nan 0.000 0.466 165 T N -1.114 113.383 114.554 -0.095 0.000 3.010 165 T HA 0.165 4.516 4.350 0.001 0.000 0.257 165 T C 0.841 175.525 174.700 -0.027 0.000 1.020 165 T CA -0.159 61.919 62.100 -0.036 0.000 0.938 165 T CB -0.054 68.812 68.868 -0.003 0.000 1.049 165 T HN 0.356 nan 8.240 nan 0.000 0.522 166 Q N 0.399 120.160 119.800 -0.066 0.000 2.439 166 Q HA -0.213 4.127 4.340 0.001 0.000 0.247 166 Q C -0.004 175.999 176.000 0.006 0.000 0.899 166 Q CA 1.026 56.803 55.803 -0.043 0.000 1.201 166 Q CB -1.707 27.020 28.738 -0.018 0.000 1.608 166 Q HN 0.814 nan 8.270 nan 0.000 0.563 167 E N 0.518 120.739 120.200 0.034 0.000 2.404 167 E HA 0.200 4.550 4.350 0.001 0.000 0.261 167 E C -0.447 176.296 176.600 0.238 0.000 1.074 167 E CA 0.471 56.990 56.400 0.198 0.000 0.917 167 E CB 0.791 30.730 29.700 0.398 0.000 0.965 167 E HN 0.028 nan 8.360 nan 0.000 0.433 168 T N 3.362 118.128 114.554 0.354 0.000 2.907 168 T HA 0.605 4.955 4.350 0.001 0.000 0.292 168 T C -0.959 173.937 174.700 0.328 0.000 1.043 168 T CA -0.741 61.535 62.100 0.292 0.000 1.003 168 T CB 1.031 69.984 68.868 0.141 0.000 1.084 168 T HN 0.440 nan 8.240 nan 0.000 0.483 169 R N 1.147 121.800 120.500 0.255 0.000 2.692 169 R HA 0.407 4.747 4.340 0.001 0.000 0.269 169 R C -1.279 175.067 176.300 0.076 0.000 1.030 169 R CA -1.093 55.066 56.100 0.098 0.000 0.882 169 R CB 1.871 32.142 30.300 -0.049 0.000 1.250 169 R HN 0.771 nan 8.270 nan 0.000 0.465 170 E N 2.780 123.002 120.200 0.037 0.000 2.231 170 E HA 0.407 4.757 4.350 0.001 0.000 0.277 170 E C -0.598 176.016 176.600 0.023 0.000 0.999 170 E CA -0.743 55.676 56.400 0.032 0.000 0.827 170 E CB 1.117 30.831 29.700 0.024 0.000 1.101 170 E HN 0.333 nan 8.360 nan 0.000 0.393 171 I N 4.694 125.292 120.570 0.047 0.000 2.382 171 I HA 0.216 4.386 4.170 0.001 0.000 0.286 171 I C -0.257 175.885 176.117 0.042 0.000 1.002 171 I CA -0.879 60.471 61.300 0.083 0.000 1.135 171 I CB 0.993 39.121 38.000 0.215 0.000 1.288 171 I HN 0.669 nan 8.210 nan 0.000 0.448 172 L N 5.749 126.973 121.223 0.002 0.000 2.369 172 L HA 0.261 4.601 4.340 0.001 0.000 0.279 172 L C 0.582 177.341 176.870 -0.186 0.000 1.108 172 L CA -0.070 54.658 54.840 -0.186 0.000 0.852 172 L CB 0.061 41.994 42.059 -0.209 0.000 1.169 172 L HN 0.512 nan 8.230 nan 0.000 0.452 173 H N 4.673 123.518 119.070 -0.374 0.000 2.594 173 H HA 0.295 4.852 4.556 0.001 0.000 0.304 173 H C -1.256 173.788 175.328 -0.475 0.000 1.068 173 H CA -0.620 55.269 56.048 -0.266 0.000 1.308 173 H CB 0.795 30.418 29.762 -0.231 0.000 1.409 173 H HN 0.363 nan 8.280 nan 0.000 0.460 174 F N 4.514 124.330 119.950 -0.223 0.000 2.334 174 F HA 0.151 4.679 4.527 0.001 0.000 0.367 174 F C 0.649 176.475 175.800 0.043 0.000 1.115 174 F CA -0.595 57.382 58.000 -0.039 0.000 1.116 174 F CB 0.438 39.312 39.000 -0.211 0.000 1.230 174 F HN 0.568 nan 8.300 nan 0.000 0.484 175 H N 3.741 122.879 119.070 0.113 0.000 2.746 175 H HA 0.155 4.711 4.556 0.001 0.000 0.269 175 H C -0.818 174.548 175.328 0.063 0.000 1.248 175 H CA -0.942 55.112 56.048 0.010 0.000 1.258 175 H CB 0.312 30.058 29.762 -0.026 0.000 1.441 175 H HN 0.580 nan 8.280 nan 0.000 0.508 176 Y N 4.701 124.948 120.300 -0.089 0.000 2.697 176 Y HA -0.063 4.487 4.550 0.001 0.000 0.349 176 Y C 1.181 177.092 175.900 0.018 0.000 1.120 176 Y CA 0.310 58.206 58.100 -0.339 0.000 1.468 176 Y CB 0.375 38.284 38.460 -0.918 0.000 1.182 176 Y HN 0.684 nan 8.280 nan 0.000 0.525 177 T N -0.813 113.810 114.554 0.116 0.000 3.105 177 T HA 0.038 4.388 4.350 0.001 0.000 0.253 177 T C 0.889 175.721 174.700 0.219 0.000 1.047 177 T CA 0.501 62.650 62.100 0.081 0.000 0.944 177 T CB -0.375 68.400 68.868 -0.155 0.000 1.016 177 T HN 0.619 nan 8.240 nan 0.000 0.544 178 T N -2.832 111.974 114.554 0.420 0.000 3.288 178 T HA 0.232 4.583 4.350 0.001 0.000 0.293 178 T C -0.474 174.469 174.700 0.405 0.000 1.008 178 T CA -0.754 61.567 62.100 0.368 0.000 0.929 178 T CB -0.348 68.695 68.868 0.292 0.000 1.152 178 T HN 0.356 nan 8.240 nan 0.000 0.517 179 W N 5.479 126.861 121.300 0.137 0.000 2.360 179 W HA 0.417 5.078 4.660 0.001 0.000 0.344 179 W C -2.630 173.818 176.519 -0.119 0.000 1.025 179 W CA -3.377 53.850 57.345 -0.196 0.000 1.480 179 W CB 0.748 29.850 29.460 -0.596 0.000 1.350 179 W HN 0.135 nan 8.180 nan 0.000 0.382 180 P HA -0.120 nan 4.420 nan 0.000 0.262 180 P C 0.075 177.431 177.300 0.093 0.000 1.182 180 P CA 0.332 63.525 63.100 0.154 0.000 0.761 180 P CB 0.886 32.656 31.700 0.117 0.000 0.795 181 D N 2.814 123.214 120.400 0.000 0.000 2.648 181 D HA -0.137 4.503 4.640 0.001 0.000 0.229 181 D C 0.444 176.749 176.300 0.009 0.000 1.119 181 D CA 0.528 54.447 54.000 -0.135 0.000 0.850 181 D CB -0.382 40.377 40.800 -0.068 0.000 1.169 181 D HN 0.287 nan 8.370 nan 0.000 0.489 182 F N -0.527 119.375 119.950 -0.081 0.000 3.006 182 F HA -0.196 4.331 4.527 0.000 0.000 0.289 182 F C 1.065 176.854 175.800 -0.017 0.000 0.772 182 F CA 1.056 59.023 58.000 -0.056 0.000 1.162 182 F CB -1.596 37.371 39.000 -0.055 0.000 1.382 182 F HN 0.378 nan 8.300 nan 0.000 0.406 183 G N -0.850 108.049 108.800 0.165 0.000 3.209 183 G HA2 0.778 4.738 3.960 0.001 0.000 0.236 183 G HA3 0.778 4.738 3.960 0.001 0.000 0.236 183 G C -0.727 174.311 174.900 0.229 0.000 1.329 183 G CA -0.083 45.103 45.100 0.143 0.000 1.015 183 G HN 0.713 nan 8.290 nan 0.000 0.571 184 V N -2.425 117.434 119.914 -0.092 0.000 3.001 184 V HA 0.821 4.942 4.120 0.001 0.000 0.314 184 V C -2.584 172.908 176.094 -1.003 0.000 1.099 184 V CA -2.393 59.522 62.300 -0.642 0.000 0.989 184 V CB 1.938 33.381 31.823 -0.634 0.000 1.040 184 V HN 0.643 nan 8.190 nan 0.000 0.434 185 P HA 0.263 nan 4.420 nan 0.000 0.272 185 P C 0.205 177.164 177.300 -0.570 0.000 1.240 185 P CA 0.006 62.451 63.100 -1.092 0.000 0.791 185 P CB 0.805 31.783 31.700 -1.203 0.000 0.978 186 E N -0.076 119.968 120.200 -0.261 0.000 2.118 186 E HA -0.097 4.253 4.350 0.001 0.000 0.195 186 E C 0.665 177.193 176.600 -0.120 0.000 0.992 186 E CA 1.383 57.691 56.400 -0.154 0.000 0.804 186 E CB -0.327 29.313 29.700 -0.099 0.000 0.741 186 E HN 0.623 nan 8.360 nan 0.000 0.458 187 S N -2.948 112.694 115.700 -0.097 0.000 2.611 187 S HA 0.332 4.803 4.470 0.001 0.000 0.268 187 S C -2.523 172.171 174.600 0.157 0.000 1.156 187 S CA -1.414 56.798 58.200 0.019 0.000 0.817 187 S CB 1.574 64.763 63.200 -0.018 0.000 1.122 187 S HN -0.295 nan 8.310 nan 0.000 0.466 188 P HA -0.057 nan 4.420 nan 0.000 0.215 188 P C 1.673 178.878 177.300 -0.159 0.000 1.157 188 P CA 2.352 65.466 63.100 0.024 0.000 0.874 188 P CB -0.312 31.250 31.700 -0.230 0.000 0.790 189 A N -0.396 122.281 122.820 -0.239 0.000 1.948 189 A HA -0.223 4.098 4.320 0.001 0.000 0.220 189 A C 2.287 179.745 177.584 -0.210 0.000 1.177 189 A CA 2.478 54.301 52.037 -0.356 0.000 0.636 189 A CB -1.567 17.373 19.000 -0.100 0.000 0.815 189 A HN 0.231 nan 8.150 nan 0.000 0.449 190 S N -0.843 114.796 115.700 -0.102 0.000 2.345 190 S HA -0.106 4.364 4.470 0.001 0.000 0.220 190 S C 1.705 176.405 174.600 0.165 0.000 1.031 190 S CA 1.234 59.396 58.200 -0.062 0.000 0.996 190 S CB -0.705 62.373 63.200 -0.204 0.000 0.882 190 S HN 0.632 nan 8.310 nan 0.000 0.445 191 F N 2.775 122.787 119.950 0.103 0.000 2.043 191 F HA -0.151 4.376 4.527 0.000 0.000 0.297 191 F C 1.910 177.796 175.800 0.144 0.000 1.121 191 F CA 1.403 59.534 58.000 0.218 0.000 1.199 191 F CB -0.614 38.478 39.000 0.153 0.000 0.968 191 F HN 0.061 nan 8.300 nan 0.000 0.478 192 L N 0.232 121.262 121.223 -0.321 0.000 2.079 192 L HA -0.258 4.082 4.340 0.001 0.000 0.210 192 L C 2.261 178.888 176.870 -0.407 0.000 1.081 192 L CA 1.722 56.203 54.840 -0.600 0.000 0.752 192 L CB -0.964 40.215 42.059 -1.466 0.000 0.896 192 L HN 0.298 nan 8.230 nan 0.000 0.433 193 N N 0.157 118.729 118.700 -0.212 0.000 2.058 193 N HA -0.264 4.476 4.740 0.001 0.000 0.191 193 N C 1.787 177.297 175.510 0.000 0.000 1.037 193 N CA 1.380 54.451 53.050 0.034 0.000 0.848 193 N CB -0.284 38.306 38.487 0.171 0.000 1.021 193 N HN 0.181 nan 8.380 nan 0.000 0.422 194 F N 1.360 121.185 119.950 -0.208 0.000 2.043 194 F HA -0.205 4.322 4.527 0.001 0.000 0.297 194 F C 2.205 177.852 175.800 -0.254 0.000 1.118 194 F CA 1.437 59.181 58.000 -0.427 0.000 1.202 194 F CB -0.749 38.054 39.000 -0.329 0.000 0.965 194 F HN 0.164 nan 8.300 nan 0.000 0.482 195 L N -0.988 120.101 121.223 -0.223 0.000 2.051 195 L HA -0.318 4.022 4.340 0.001 0.000 0.214 195 L C 2.361 179.092 176.870 -0.233 0.000 1.076 195 L CA 1.893 56.568 54.840 -0.274 0.000 0.758 195 L CB -0.577 41.231 42.059 -0.418 0.000 0.890 195 L HN 0.176 nan 8.230 nan 0.000 0.433 196 F N -0.190 119.565 119.950 -0.325 0.000 2.270 196 F HA -0.078 4.449 4.527 0.001 0.000 0.295 196 F C 2.519 178.170 175.800 -0.248 0.000 1.087 196 F CA 0.609 58.464 58.000 -0.242 0.000 1.365 196 F CB -0.572 38.333 39.000 -0.158 0.000 1.056 196 F HN -0.093 nan 8.300 nan 0.000 0.506 197 K N 0.543 120.865 120.400 -0.129 0.000 2.077 197 K HA -0.207 4.114 4.320 0.001 0.000 0.213 197 K C 2.122 178.487 176.600 -0.392 0.000 1.051 197 K CA 1.818 57.985 56.287 -0.199 0.000 0.929 197 K CB -0.962 31.374 32.500 -0.273 0.000 0.715 197 K HN 0.149 nan 8.250 nan 0.000 0.451 198 V N 1.036 120.506 119.914 -0.740 0.000 2.282 198 V HA -0.279 3.841 4.120 0.001 0.000 0.249 198 V C 2.492 178.305 176.094 -0.469 0.000 1.057 198 V CA 1.888 63.622 62.300 -0.944 0.000 1.032 198 V CB -0.513 30.816 31.823 -0.823 0.000 0.645 198 V HN 0.332 nan 8.190 nan 0.000 0.447 199 R N -0.383 119.904 120.500 -0.355 0.000 2.066 199 R HA -0.110 4.230 4.340 0.001 0.000 0.232 199 R C 2.417 178.624 176.300 -0.154 0.000 1.131 199 R CA 1.292 57.227 56.100 -0.275 0.000 0.955 199 R CB -0.339 29.704 30.300 -0.428 0.000 0.851 199 R HN 0.537 nan 8.270 nan 0.000 0.432 200 E N 0.592 120.724 120.200 -0.114 0.000 2.130 200 E HA -0.182 4.168 4.350 0.001 0.000 0.196 200 E C 1.790 178.394 176.600 0.007 0.000 0.998 200 E CA 1.764 58.150 56.400 -0.024 0.000 0.806 200 E CB -0.222 29.485 29.700 0.012 0.000 0.738 200 E HN 0.322 nan 8.360 nan 0.000 0.459 201 S N -0.797 114.902 115.700 -0.001 0.000 2.607 201 S HA 0.137 4.608 4.470 0.001 0.000 0.224 201 S C 1.610 176.258 174.600 0.081 0.000 0.969 201 S CA 0.850 59.096 58.200 0.077 0.000 0.927 201 S CB 0.054 63.359 63.200 0.175 0.000 0.772 201 S HN 0.355 nan 8.310 nan 0.000 0.533 202 G N 0.852 109.681 108.800 0.049 0.000 2.245 202 G HA2 -0.371 3.590 3.960 0.001 0.000 0.264 202 G HA3 -0.371 3.590 3.960 0.001 0.000 0.264 202 G C 1.142 176.104 174.900 0.103 0.000 0.985 202 G CA 0.646 45.809 45.100 0.105 0.000 0.625 202 G HN 0.691 nan 8.290 nan 0.000 0.536 203 S N 0.082 115.788 115.700 0.011 0.000 2.383 203 S HA -0.020 4.451 4.470 0.001 0.000 0.229 203 S C 1.704 176.293 174.600 -0.020 0.000 1.030 203 S CA 1.424 59.601 58.200 -0.040 0.000 1.002 203 S CB -0.164 63.030 63.200 -0.010 0.000 0.829 203 S HN 0.531 nan 8.310 nan 0.000 0.467 204 L N 1.524 122.725 121.223 -0.037 0.000 2.805 204 L HA 0.296 4.637 4.340 0.001 0.000 0.237 204 L C 0.164 177.008 176.870 -0.044 0.000 1.252 204 L CA -0.256 54.552 54.840 -0.054 0.000 1.064 204 L CB -0.225 41.782 42.059 -0.085 0.000 1.361 204 L HN 0.030 nan 8.230 nan 0.000 0.474 205 S N 0.426 116.151 115.700 0.042 0.000 2.681 205 S HA 0.452 4.923 4.470 0.001 0.000 0.299 205 S C -1.681 172.920 174.600 0.001 0.000 1.113 205 S CA -0.894 57.315 58.200 0.015 0.000 1.013 205 S CB 1.698 64.915 63.200 0.028 0.000 1.076 205 S HN 0.026 nan 8.310 nan 0.000 0.534 206 P HA 0.051 nan 4.420 nan 0.000 0.251 206 P C 0.892 178.135 177.300 -0.096 0.000 1.223 206 P CA 0.257 63.314 63.100 -0.072 0.000 0.796 206 P CB 0.104 31.759 31.700 -0.076 0.000 1.068 207 E N 0.440 120.535 120.200 -0.175 0.000 2.472 207 E HA -0.151 4.199 4.350 0.001 0.000 0.200 207 E C -0.334 176.105 176.600 -0.269 0.000 1.046 207 E CA 0.734 56.977 56.400 -0.260 0.000 0.871 207 E CB -0.921 28.581 29.700 -0.330 0.000 0.806 207 E HN 0.415 nan 8.360 nan 0.000 0.533 208 H N -0.851 118.182 119.070 -0.062 0.000 2.670 208 H HA 0.577 5.133 4.556 0.001 0.000 0.361 208 H C 0.469 175.749 175.328 -0.080 0.000 1.169 208 H CA -0.602 55.404 56.048 -0.068 0.000 1.198 208 H CB 1.679 31.407 29.762 -0.057 0.000 1.700 208 H HN 0.147 nan 8.280 nan 0.000 0.542 209 G N 0.889 109.718 108.800 0.048 0.000 2.716 209 G HA2 0.153 4.113 3.960 0.001 0.000 0.251 209 G HA3 0.153 4.113 3.960 0.001 0.000 0.251 209 G C -2.336 172.539 174.900 -0.042 0.000 1.224 209 G CA -1.014 44.070 45.100 -0.027 0.000 0.891 209 G HN 0.369 nan 8.290 nan 0.000 0.561 210 P HA 0.056 nan 4.420 nan 0.000 0.265 210 P C 0.354 177.622 177.300 -0.052 0.000 1.193 210 P CA -0.363 62.687 63.100 -0.084 0.000 0.765 210 P CB 0.746 32.399 31.700 -0.078 0.000 0.823 211 V N 5.458 125.358 119.914 -0.023 0.000 2.584 211 V HA -0.076 4.045 4.120 0.001 0.000 0.303 211 V C 0.209 176.334 176.094 0.052 0.000 1.035 211 V CA 0.342 62.661 62.300 0.032 0.000 1.172 211 V CB 0.262 32.138 31.823 0.089 0.000 0.896 211 V HN 0.182 nan 8.190 nan 0.000 0.486 212 V N 7.971 127.886 119.914 0.002 0.000 2.508 212 V HA 0.205 4.326 4.120 0.001 0.000 0.281 212 V C 0.152 176.273 176.094 0.045 0.000 1.041 212 V CA -0.027 62.267 62.300 -0.011 0.000 1.016 212 V CB 1.339 33.083 31.823 -0.131 0.000 0.984 212 V HN 0.656 nan 8.190 nan 0.000 0.478 213 V N 6.248 126.189 119.914 0.046 0.000 2.409 213 V HA 0.554 4.675 4.120 0.001 0.000 0.291 213 V C -0.450 175.656 176.094 0.020 0.000 1.020 213 V CA -0.618 61.666 62.300 -0.028 0.000 0.848 213 V CB 1.443 33.242 31.823 -0.040 0.000 0.990 213 V HN 1.152 nan 8.190 nan 0.000 0.430 214 H N 2.362 121.358 119.070 -0.124 0.000 2.930 214 H HA 0.795 5.352 4.556 0.001 0.000 0.371 214 H C -0.116 175.097 175.328 -0.192 0.000 1.169 214 H CA -0.570 55.396 56.048 -0.136 0.000 1.157 214 H CB 1.373 31.072 29.762 -0.104 0.000 1.789 214 H HN 0.676 nan 8.280 nan 0.000 0.547 215 C N 0.573 119.750 119.300 -0.206 0.000 2.496 215 C HA 0.545 5.006 4.460 0.001 0.000 0.148 215 C C 2.235 177.251 174.990 0.043 0.000 2.859 215 C CA 0.050 58.931 59.018 -0.230 0.000 1.950 215 C CB 0.591 28.109 27.740 -0.370 0.000 2.862 215 C HN 0.884 nan 8.230 nan 0.000 0.345 216 S N 0.270 115.949 115.700 -0.035 0.000 2.355 216 S HA 0.015 4.485 4.470 0.001 0.000 0.222 216 S C 1.835 176.544 174.600 0.181 0.000 1.031 216 S CA 1.753 60.004 58.200 0.085 0.000 0.993 216 S CB -0.693 62.551 63.200 0.075 0.000 0.859 216 S HN 0.952 nan 8.310 nan 0.000 0.453 217 A N -0.894 121.989 122.820 0.105 0.000 2.140 217 A HA 0.549 4.869 4.320 0.001 0.000 0.209 217 A C 1.536 179.152 177.584 0.054 0.000 1.181 217 A CA 0.888 53.036 52.037 0.186 0.000 0.824 217 A CB -0.407 18.589 19.000 -0.006 0.000 0.879 217 A HN 1.300 nan 8.150 nan 0.000 0.480 218 G N -0.344 108.441 108.800 -0.024 0.000 2.132 218 G HA2 -0.244 3.716 3.960 0.001 0.000 0.228 218 G HA3 -0.244 3.716 3.960 0.001 0.000 0.228 218 G C 0.629 175.490 174.900 -0.066 0.000 1.000 218 G CA 0.773 45.853 45.100 -0.034 0.000 0.693 218 G HN 1.274 nan 8.290 nan 0.000 0.515 219 I N -4.619 115.884 120.570 -0.111 0.000 3.859 219 I HA 0.473 4.643 4.170 0.001 0.000 0.266 219 I C 2.043 178.097 176.117 -0.106 0.000 1.132 219 I CA 0.785 62.033 61.300 -0.086 0.000 1.361 219 I CB -0.561 37.408 38.000 -0.051 0.000 1.690 219 I HN 0.064 nan 8.210 nan 0.000 0.424 220 G N 1.792 110.483 108.800 -0.183 0.000 2.616 220 G HA2 -0.092 3.868 3.960 0.001 0.000 0.215 220 G HA3 -0.092 3.868 3.960 0.001 0.000 0.215 220 G C 1.578 176.337 174.900 -0.236 0.000 1.284 220 G CA 1.029 46.023 45.100 -0.177 0.000 0.823 220 G HN 0.260 nan 8.290 nan 0.000 0.569 221 R N 0.346 120.547 120.500 -0.499 0.000 2.162 221 R HA -0.169 4.171 4.340 0.001 0.000 0.245 221 R C 3.019 178.982 176.300 -0.562 0.000 1.129 221 R CA 2.077 57.630 56.100 -0.912 0.000 0.940 221 R CB -0.758 28.723 30.300 -1.365 0.000 0.875 221 R HN 0.383 nan 8.270 nan 0.000 0.437 222 S N -0.097 115.385 115.700 -0.362 0.000 2.356 222 S HA -0.110 4.361 4.470 0.001 0.000 0.223 222 S C 2.135 176.712 174.600 -0.037 0.000 1.032 222 S CA 1.223 59.325 58.200 -0.163 0.000 1.005 222 S CB -0.646 62.466 63.200 -0.147 0.000 0.867 222 S HN 0.643 nan 8.310 nan 0.000 0.449 223 G N 1.513 110.283 108.800 -0.051 0.000 2.442 223 G HA2 -0.218 3.742 3.960 0.001 0.000 0.219 223 G HA3 -0.218 3.742 3.960 0.001 0.000 0.219 223 G C 1.423 176.356 174.900 0.054 0.000 1.141 223 G CA 1.565 46.667 45.100 0.002 0.000 0.763 223 G HN 0.500 nan 8.290 nan 0.000 0.554 224 T N 0.536 115.145 114.554 0.092 0.000 2.746 224 T HA -0.121 4.230 4.350 0.001 0.000 0.267 224 T C 1.898 176.740 174.700 0.237 0.000 1.039 224 T CA 1.155 63.369 62.100 0.189 0.000 1.142 224 T CB -0.279 68.807 68.868 0.364 0.000 0.866 224 T HN 0.271 nan 8.240 nan 0.000 0.444 225 F N 1.516 121.623 119.950 0.260 0.000 2.051 225 F HA -0.177 4.351 4.527 0.001 0.000 0.296 225 F C 2.515 178.424 175.800 0.183 0.000 1.122 225 F CA 1.093 59.356 58.000 0.438 0.000 1.201 225 F CB -0.702 38.524 39.000 0.377 0.000 0.978 225 F HN 0.162 nan 8.300 nan 0.000 0.472 226 C N 0.334 119.680 119.300 0.076 0.000 2.413 226 C HA -0.155 4.305 4.460 0.001 0.000 0.277 226 C C 2.618 177.503 174.990 -0.174 0.000 1.265 226 C CA 0.769 59.585 59.018 -0.335 0.000 1.752 226 C CB -1.617 25.716 27.740 -0.678 0.000 1.998 226 C HN 0.652 nan 8.230 nan 0.000 0.489 227 L N 2.287 123.473 121.223 -0.061 0.000 1.994 227 L HA -0.036 4.304 4.340 0.001 0.000 0.208 227 L C 2.647 179.492 176.870 -0.042 0.000 1.071 227 L CA 2.416 57.240 54.840 -0.026 0.000 0.745 227 L CB -1.214 40.849 42.059 0.006 0.000 0.892 227 L HN 0.256 nan 8.230 nan 0.000 0.431 228 A N -0.815 121.969 122.820 -0.060 0.000 1.917 228 A HA -0.318 4.003 4.320 0.001 0.000 0.219 228 A C 2.089 179.658 177.584 -0.024 0.000 1.182 228 A CA 2.144 54.151 52.037 -0.049 0.000 0.633 228 A CB -1.105 17.882 19.000 -0.021 0.000 0.819 228 A HN 0.631 nan 8.150 nan 0.000 0.448 229 D N -1.217 119.140 120.400 -0.073 0.000 2.084 229 D HA -0.105 4.536 4.640 0.001 0.000 0.196 229 D C 1.976 178.281 176.300 0.010 0.000 0.985 229 D CA 2.018 55.967 54.000 -0.085 0.000 0.826 229 D CB -0.280 40.421 40.800 -0.164 0.000 0.978 229 D HN 0.334 nan 8.370 nan 0.000 0.456 230 T N -0.734 113.868 114.554 0.081 0.000 2.759 230 T HA -0.187 4.163 4.350 0.001 0.000 0.269 230 T C 2.204 176.931 174.700 0.045 0.000 1.042 230 T CA 1.245 63.406 62.100 0.100 0.000 1.140 230 T CB -0.668 68.290 68.868 0.149 0.000 0.864 230 T HN 0.303 nan 8.240 nan 0.000 0.455 231 C N 0.848 120.159 119.300 0.017 0.000 2.446 231 C HA 0.099 4.560 4.460 0.001 0.000 0.277 231 C C 2.701 177.702 174.990 0.018 0.000 1.275 231 C CA 0.199 59.219 59.018 0.003 0.000 1.727 231 C CB -1.378 26.340 27.740 -0.038 0.000 2.010 231 C HN 0.525 nan 8.230 nan 0.000 0.486 232 L N 0.293 121.531 121.223 0.026 0.000 2.012 232 L HA -0.169 4.171 4.340 0.001 0.000 0.210 232 L C 2.567 179.463 176.870 0.043 0.000 1.073 232 L CA 1.106 55.981 54.840 0.058 0.000 0.748 232 L CB -0.779 41.329 42.059 0.081 0.000 0.891 232 L HN 0.305 nan 8.230 nan 0.000 0.431 233 L N -0.216 121.016 121.223 0.015 0.000 2.046 233 L HA -0.198 4.143 4.340 0.001 0.000 0.208 233 L C 2.325 179.206 176.870 0.019 0.000 1.077 233 L CA 1.638 56.483 54.840 0.007 0.000 0.747 233 L CB -0.416 41.639 42.059 -0.006 0.000 0.896 233 L HN 0.089 nan 8.230 nan 0.000 0.432 234 L N -0.918 120.320 121.223 0.025 0.000 1.970 234 L HA -0.291 4.050 4.340 0.001 0.000 0.212 234 L C 2.735 179.622 176.870 0.029 0.000 1.071 234 L CA 2.256 57.111 54.840 0.026 0.000 0.751 234 L CB -0.687 41.390 42.059 0.029 0.000 0.889 234 L HN 0.495 nan 8.230 nan 0.000 0.432 235 M N -0.754 118.867 119.600 0.035 0.000 2.202 235 M HA -0.252 4.228 4.480 0.001 0.000 0.262 235 M C 1.750 178.077 176.300 0.045 0.000 1.063 235 M CA 2.060 57.385 55.300 0.041 0.000 1.097 235 M CB -0.468 32.160 32.600 0.047 0.000 1.382 235 M HN 0.125 nan 8.290 nan 0.000 0.413 236 D N 1.471 121.903 120.400 0.052 0.000 2.092 236 D HA -0.214 4.426 4.640 0.001 0.000 0.193 236 D C 1.971 178.290 176.300 0.031 0.000 0.994 236 D CA 2.273 56.304 54.000 0.052 0.000 0.828 236 D CB -0.280 40.553 40.800 0.054 0.000 0.963 236 D HN 0.699 nan 8.370 nan 0.000 0.450 237 K N 0.712 121.125 120.400 0.022 0.000 2.103 237 K HA -0.185 4.135 4.320 0.001 0.000 0.207 237 K C 2.007 178.615 176.600 0.014 0.000 1.048 237 K CA 1.301 57.596 56.287 0.014 0.000 0.930 237 K CB -0.378 32.127 32.500 0.009 0.000 0.716 237 K HN 0.237 nan 8.250 nan 0.000 0.444 238 R N 0.427 120.937 120.500 0.018 0.000 2.189 238 R HA 0.131 4.471 4.340 0.001 0.000 0.203 238 R C 0.155 176.464 176.300 0.015 0.000 1.012 238 R CA -0.138 55.971 56.100 0.015 0.000 1.015 238 R CB -0.126 30.184 30.300 0.018 0.000 0.938 238 R HN -0.043 nan 8.270 nan 0.000 0.472 239 K N 1.608 122.020 120.400 0.020 0.000 3.096 239 K HA -0.146 4.174 4.320 0.001 0.000 0.266 239 K C -0.868 175.744 176.600 0.020 0.000 1.043 239 K CA 1.112 57.411 56.287 0.020 0.000 0.758 239 K CB -1.444 31.062 32.500 0.009 0.000 1.260 239 K HN 0.423 nan 8.250 nan 0.000 0.481 240 D N -0.014 120.400 120.400 0.025 0.000 2.405 240 D HA 0.211 4.851 4.640 0.001 0.000 0.264 240 D C -1.508 174.809 176.300 0.029 0.000 1.240 240 D CA -2.069 51.946 54.000 0.024 0.000 0.893 240 D CB 1.171 41.983 40.800 0.021 0.000 1.198 240 D HN -0.113 nan 8.370 nan 0.000 0.514 241 P HA -0.096 nan 4.420 nan 0.000 0.218 241 P C 0.932 178.252 177.300 0.033 0.000 1.146 241 P CA 0.763 63.884 63.100 0.034 0.000 0.813 241 P CB 0.433 32.156 31.700 0.039 0.000 0.778 242 S N -0.678 115.042 115.700 0.033 0.000 2.524 242 S HA -0.007 4.463 4.470 0.001 0.000 0.216 242 S C 1.882 176.502 174.600 0.033 0.000 0.987 242 S CA 0.637 58.858 58.200 0.036 0.000 0.909 242 S CB -0.540 62.682 63.200 0.036 0.000 0.781 242 S HN 0.320 nan 8.310 nan 0.000 0.521 243 S N 0.995 116.712 115.700 0.029 0.000 2.474 243 S HA 0.030 4.500 4.470 0.001 0.000 0.235 243 S C 0.688 175.305 174.600 0.028 0.000 0.997 243 S CA 0.073 58.290 58.200 0.028 0.000 0.949 243 S CB -0.459 62.756 63.200 0.026 0.000 0.766 243 S HN 0.174 nan 8.310 nan 0.000 0.517 244 V N 3.218 123.147 119.914 0.025 0.000 2.455 244 V HA 0.287 4.408 4.120 0.001 0.000 0.273 244 V C -0.107 175.997 176.094 0.017 0.000 1.045 244 V CA -0.450 61.861 62.300 0.017 0.000 0.976 244 V CB 0.926 32.752 31.823 0.004 0.000 0.993 244 V HN 0.340 nan 8.190 nan 0.000 0.475 245 D N 4.698 125.112 120.400 0.023 0.000 2.412 245 D HA 0.329 4.969 4.640 0.001 0.000 0.224 245 D C 0.982 177.289 176.300 0.011 0.000 1.093 245 D CA -0.272 53.746 54.000 0.030 0.000 0.850 245 D CB 1.162 41.991 40.800 0.048 0.000 1.046 245 D HN 0.408 nan 8.370 nan 0.000 0.507 246 I N 3.095 123.636 120.570 -0.048 0.000 2.142 246 I HA -0.285 3.885 4.170 0.001 0.000 0.240 246 I C 2.139 178.270 176.117 0.023 0.000 1.078 246 I CA 0.948 62.195 61.300 -0.088 0.000 1.343 246 I CB -0.059 37.739 38.000 -0.336 0.000 1.046 246 I HN 0.309 nan 8.210 nan 0.000 0.405 247 K N 0.928 121.386 120.400 0.096 0.000 2.057 247 K HA -0.214 4.106 4.320 0.001 0.000 0.207 247 K C 2.172 178.836 176.600 0.105 0.000 1.049 247 K CA 1.268 57.642 56.287 0.145 0.000 0.931 247 K CB -0.223 32.385 32.500 0.179 0.000 0.714 247 K HN 0.215 nan 8.250 nan 0.000 0.440 248 K N 1.237 121.688 120.400 0.086 0.000 2.032 248 K HA -0.149 4.172 4.320 0.001 0.000 0.209 248 K C 2.018 178.670 176.600 0.086 0.000 1.048 248 K CA 1.301 57.635 56.287 0.077 0.000 0.927 248 K CB -0.036 32.503 32.500 0.065 0.000 0.712 248 K HN -0.062 nan 8.250 nan 0.000 0.441 249 V N 1.693 121.654 119.914 0.077 0.000 2.282 249 V HA -0.281 3.839 4.120 0.001 0.000 0.249 249 V C 2.309 178.472 176.094 0.116 0.000 1.057 249 V CA 1.643 63.997 62.300 0.090 0.000 1.032 249 V CB -0.570 31.291 31.823 0.063 0.000 0.645 249 V HN 0.368 nan 8.190 nan 0.000 0.447 250 L N -0.482 120.806 121.223 0.108 0.000 2.079 250 L HA -0.154 4.186 4.340 0.001 0.000 0.210 250 L C 2.164 179.119 176.870 0.140 0.000 1.081 250 L CA 1.845 56.761 54.840 0.127 0.000 0.752 250 L CB -0.635 41.506 42.059 0.138 0.000 0.896 250 L HN 0.222 nan 8.230 nan 0.000 0.433 251 L N -1.298 120.000 121.223 0.124 0.000 2.109 251 L HA -0.178 4.162 4.340 0.001 0.000 0.207 251 L C 2.319 179.275 176.870 0.144 0.000 1.086 251 L CA 1.329 56.238 54.840 0.116 0.000 0.760 251 L CB -0.727 41.383 42.059 0.084 0.000 0.910 251 L HN 0.332 nan 8.230 nan 0.000 0.437 252 D N 0.204 120.702 120.400 0.164 0.000 2.123 252 D HA -0.210 4.430 4.640 0.001 0.000 0.196 252 D C 2.287 178.806 176.300 0.365 0.000 0.992 252 D CA 1.500 55.641 54.000 0.236 0.000 0.833 252 D CB 0.050 40.995 40.800 0.242 0.000 0.954 252 D HN 0.328 nan 8.370 nan 0.000 0.455 253 M N 0.728 120.527 119.600 0.332 0.000 2.149 253 M HA -0.188 4.293 4.480 0.001 0.000 0.261 253 M C 2.316 178.858 176.300 0.403 0.000 1.064 253 M CA 1.212 56.761 55.300 0.415 0.000 1.102 253 M CB -0.505 32.244 32.600 0.247 0.000 1.369 253 M HN 0.042 nan 8.290 nan 0.000 0.408 254 R N 1.441 122.106 120.500 0.275 0.000 2.133 254 R HA -0.182 4.159 4.340 0.001 0.000 0.247 254 R C 1.639 178.164 176.300 0.375 0.000 1.151 254 R CA 1.669 57.924 56.100 0.258 0.000 0.971 254 R CB -0.774 29.645 30.300 0.198 0.000 0.866 254 R HN 0.383 nan 8.270 nan 0.000 0.447 255 K N -0.475 120.064 120.400 0.232 0.000 2.280 255 K HA -0.090 4.231 4.320 0.001 0.000 0.202 255 K C 1.260 177.961 176.600 0.168 0.000 1.047 255 K CA 1.440 57.815 56.287 0.147 0.000 0.942 255 K CB -0.032 32.308 32.500 -0.265 0.000 0.739 255 K HN 0.247 nan 8.250 nan 0.000 0.457 256 F N -0.641 119.650 119.950 0.568 0.000 2.637 256 F HA 0.223 4.751 4.527 0.000 0.000 0.284 256 F C 0.782 176.792 175.800 0.351 0.000 1.105 256 F CA -0.346 57.896 58.000 0.403 0.000 1.356 256 F CB 0.657 39.787 39.000 0.218 0.000 1.096 256 F HN -0.237 nan 8.300 nan 0.000 0.616 257 R N 1.226 121.966 120.500 0.401 0.000 2.651 257 R HA 0.466 4.807 4.340 0.001 0.000 0.278 257 R C -0.628 175.576 176.300 -0.160 0.000 1.010 257 R CA -0.835 55.231 56.100 -0.055 0.000 0.896 257 R CB 1.591 31.886 30.300 -0.007 0.000 1.211 257 R HN 0.087 nan 8.270 nan 0.000 0.456 258 M N 2.093 121.357 119.600 -0.560 0.000 2.250 258 M HA 0.232 4.713 4.480 0.001 0.000 0.337 258 M C 0.839 177.104 176.300 -0.058 0.000 1.161 258 M CA 1.459 56.624 55.300 -0.226 0.000 1.088 258 M CB 0.381 32.830 32.600 -0.251 0.000 1.639 258 M HN 0.885 nan 8.290 nan 0.000 0.447 259 G N 2.361 111.169 108.800 0.014 0.000 2.184 259 G HA2 -0.243 3.717 3.960 0.001 0.000 0.264 259 G HA3 -0.243 3.717 3.960 0.001 0.000 0.264 259 G C 0.124 175.063 174.900 0.066 0.000 0.975 259 G CA 0.181 45.303 45.100 0.038 0.000 0.642 259 G HN 0.813 nan 8.290 nan 0.000 0.536 260 L N 1.108 122.367 121.223 0.061 0.000 2.841 260 L HA 0.138 4.478 4.340 0.001 0.000 0.282 260 L C 1.221 178.166 176.870 0.126 0.000 1.130 260 L CA 0.897 55.781 54.840 0.073 0.000 0.996 260 L CB -0.597 41.515 42.059 0.088 0.000 1.364 260 L HN 0.429 nan 8.230 nan 0.000 0.466 261 I N 2.653 123.286 120.570 0.105 0.000 7.690 261 I HA -0.237 3.934 4.170 0.001 0.000 0.126 261 I C 0.941 177.201 176.117 0.238 0.000 1.844 261 I CA 0.014 61.404 61.300 0.150 0.000 2.037 261 I CB -0.299 37.824 38.000 0.204 0.000 3.696 261 I HN 0.750 nan 8.210 nan 0.000 0.169 262 Q N 2.650 122.536 119.800 0.144 0.000 2.269 262 Q HA 0.038 4.378 4.340 0.001 0.000 0.201 262 Q C 1.108 177.190 176.000 0.137 0.000 0.946 262 Q CA 1.860 57.803 55.803 0.232 0.000 0.877 262 Q CB 0.467 29.386 28.738 0.302 0.000 0.963 262 Q HN 0.892 nan 8.270 nan 0.000 0.472 263 T N -5.305 109.108 114.554 -0.236 0.000 2.841 263 T HA 0.658 5.008 4.350 0.001 0.000 0.296 263 T C 0.465 174.562 174.700 -1.005 0.000 1.166 263 T CA -0.227 61.534 62.100 -0.565 0.000 1.007 263 T CB 1.549 70.308 68.868 -0.181 0.000 1.253 263 T HN -0.105 nan 8.240 nan 0.000 0.511 264 A N 0.023 122.394 122.820 -0.749 0.000 2.021 264 A HA 0.150 4.470 4.320 0.001 0.000 0.216 264 A C 1.803 179.230 177.584 -0.261 0.000 1.163 264 A CA 1.458 53.221 52.037 -0.457 0.000 0.676 264 A CB -0.999 17.964 19.000 -0.062 0.000 0.818 264 A HN 0.904 nan 8.150 nan 0.000 0.453 265 D N -0.453 119.810 120.400 -0.228 0.000 2.149 265 D HA -0.115 4.526 4.640 0.001 0.000 0.201 265 D C 2.107 178.330 176.300 -0.129 0.000 0.972 265 D CA 1.163 55.045 54.000 -0.196 0.000 0.835 265 D CB -0.123 40.598 40.800 -0.132 0.000 0.966 265 D HN 0.522 nan 8.370 nan 0.000 0.476 266 Q N -0.473 119.268 119.800 -0.098 0.000 2.112 266 Q HA -0.187 4.154 4.340 0.001 0.000 0.206 266 Q C 2.112 178.127 176.000 0.025 0.000 0.987 266 Q CA 1.055 56.861 55.803 0.004 0.000 0.858 266 Q CB -0.188 28.561 28.738 0.019 0.000 0.905 266 Q HN 0.287 nan 8.270 nan 0.000 0.420 267 L N 0.791 121.983 121.223 -0.051 0.000 2.046 267 L HA -0.185 4.155 4.340 0.001 0.000 0.208 267 L C 2.336 179.229 176.870 0.039 0.000 1.077 267 L CA 1.781 56.680 54.840 0.099 0.000 0.747 267 L CB -0.369 41.833 42.059 0.239 0.000 0.896 267 L HN 0.053 nan 8.230 nan 0.000 0.432 268 R N -1.567 118.744 120.500 -0.315 0.000 2.075 268 R HA -0.218 4.122 4.340 0.001 0.000 0.232 268 R C 2.359 178.550 176.300 -0.182 0.000 1.126 268 R CA 1.704 57.368 56.100 -0.726 0.000 0.963 268 R CB -0.557 29.064 30.300 -1.132 0.000 0.858 268 R HN 0.412 nan 8.270 nan 0.000 0.435 269 F N 1.209 121.023 119.950 -0.226 0.000 2.126 269 F HA -0.177 4.351 4.527 0.001 0.000 0.299 269 F C 2.186 177.856 175.800 -0.215 0.000 1.096 269 F CA 1.772 59.638 58.000 -0.223 0.000 1.255 269 F CB -0.349 38.485 39.000 -0.276 0.000 0.997 269 F HN -0.030 nan 8.300 nan 0.000 0.479 270 S N -0.411 115.167 115.700 -0.202 0.000 2.359 270 S HA -0.244 4.226 4.470 0.001 0.000 0.224 270 S C 1.780 176.222 174.600 -0.263 0.000 1.035 270 S CA 1.655 59.695 58.200 -0.268 0.000 1.018 270 S CB -0.748 62.420 63.200 -0.053 0.000 0.876 270 S HN 0.500 nan 8.310 nan 0.000 0.448 271 Y N 1.885 122.093 120.300 -0.154 0.000 2.081 271 Y HA -0.180 4.371 4.550 0.001 0.000 0.280 271 Y C 2.221 177.895 175.900 -0.377 0.000 1.163 271 Y CA 1.325 59.368 58.100 -0.094 0.000 1.135 271 Y CB -0.738 37.881 38.460 0.265 0.000 0.970 271 Y HN 0.163 nan 8.280 nan 0.000 0.498 272 L N -0.749 120.234 121.223 -0.399 0.000 1.997 272 L HA -0.359 3.981 4.340 0.001 0.000 0.216 272 L C 2.727 179.274 176.870 -0.538 0.000 1.074 272 L CA 1.385 55.885 54.840 -0.567 0.000 0.763 272 L CB -1.226 40.497 42.059 -0.560 0.000 0.890 272 L HN 0.276 nan 8.230 nan 0.000 0.434 273 A N -0.065 122.274 122.820 -0.802 0.000 1.849 273 A HA -0.212 4.108 4.320 0.001 0.000 0.217 273 A C 2.320 179.737 177.584 -0.279 0.000 1.202 273 A CA 2.491 54.169 52.037 -0.599 0.000 0.629 273 A CB -1.144 17.383 19.000 -0.788 0.000 0.834 273 A HN 0.206 nan 8.150 nan 0.000 0.447 274 V N 0.069 119.841 119.914 -0.237 0.000 2.407 274 V HA -0.263 3.857 4.120 0.001 0.000 0.248 274 V C 2.434 178.489 176.094 -0.066 0.000 1.055 274 V CA 1.999 64.231 62.300 -0.113 0.000 1.049 274 V CB -0.787 30.951 31.823 -0.142 0.000 0.662 274 V HN 0.556 nan 8.190 nan 0.000 0.455 275 I N 0.153 120.658 120.570 -0.108 0.000 2.208 275 I HA -0.252 3.918 4.170 0.001 0.000 0.245 275 I C 2.624 178.730 176.117 -0.019 0.000 1.097 275 I CA 1.822 63.085 61.300 -0.061 0.000 1.363 275 I CB -0.321 37.615 38.000 -0.106 0.000 1.051 275 I HN 0.344 nan 8.210 nan 0.000 0.413 276 E N 1.409 121.573 120.200 -0.060 0.000 2.031 276 E HA -0.161 4.190 4.350 0.001 0.000 0.193 276 E C 2.206 178.952 176.600 0.243 0.000 0.994 276 E CA 1.748 58.175 56.400 0.046 0.000 0.800 276 E CB -0.663 29.000 29.700 -0.061 0.000 0.752 276 E HN 0.368 nan 8.360 nan 0.000 0.447 277 G N 0.089 108.993 108.800 0.173 0.000 2.448 277 G HA2 -0.207 3.753 3.960 0.001 0.000 0.219 277 G HA3 -0.207 3.753 3.960 0.001 0.000 0.219 277 G C 1.656 176.794 174.900 0.397 0.000 1.127 277 G CA 0.910 46.245 45.100 0.392 0.000 0.766 277 G HN 0.446 nan 8.290 nan 0.000 0.552 278 A N 0.909 123.863 122.820 0.224 0.000 2.024 278 A HA -0.067 4.253 4.320 0.001 0.000 0.220 278 A C 2.257 179.951 177.584 0.182 0.000 1.164 278 A CA 2.007 54.152 52.037 0.181 0.000 0.643 278 A CB -0.342 18.718 19.000 0.100 0.000 0.806 278 A HN 0.426 nan 8.150 nan 0.000 0.451 279 K N -1.423 119.094 120.400 0.196 0.000 2.001 279 K HA -0.204 4.116 4.320 0.001 0.000 0.214 279 K C 1.778 178.426 176.600 0.080 0.000 1.050 279 K CA 1.886 58.247 56.287 0.123 0.000 0.934 279 K CB -0.444 32.131 32.500 0.125 0.000 0.718 279 K HN 0.517 nan 8.250 nan 0.000 0.443 280 F N 1.557 121.510 119.950 0.006 0.000 2.051 280 F HA -0.217 4.310 4.527 0.001 0.000 0.296 280 F C 1.966 177.807 175.800 0.068 0.000 1.122 280 F CA 1.265 59.244 58.000 -0.034 0.000 1.201 280 F CB -0.271 38.684 39.000 -0.076 0.000 0.978 280 F HN -0.128 nan 8.300 nan 0.000 0.472 281 I N 0.582 121.406 120.570 0.425 0.000 2.264 281 I HA -0.286 3.884 4.170 0.001 0.000 0.248 281 I C 1.715 177.851 176.117 0.033 0.000 1.111 281 I CA 1.244 62.687 61.300 0.239 0.000 1.382 281 I CB -0.899 37.250 38.000 0.249 0.000 1.060 281 I HN 0.172 nan 8.210 nan 0.000 0.418 282 M N 0.289 119.906 119.600 0.028 0.000 2.781 282 M HA 0.253 4.733 4.480 0.001 0.000 0.208 282 M C 1.529 177.779 176.300 -0.083 0.000 1.231 282 M CA 0.307 55.597 55.300 -0.017 0.000 1.029 282 M CB -1.711 30.896 32.600 0.012 0.000 1.753 282 M HN 0.418 nan 8.290 nan 0.000 0.448 283 G N 0.755 109.452 108.800 -0.172 0.000 2.179 283 G HA2 -0.256 3.705 3.960 0.001 0.000 0.260 283 G HA3 -0.256 3.705 3.960 0.001 0.000 0.260 283 G C 0.144 174.905 174.900 -0.232 0.000 0.977 283 G CA 0.369 45.343 45.100 -0.211 0.000 0.641 283 G HN 0.516 nan 8.290 nan 0.000 0.533 284 D N 0.926 121.189 120.400 -0.228 0.000 2.558 284 D HA 0.541 5.181 4.640 0.001 0.000 0.221 284 D C 1.523 177.634 176.300 -0.315 0.000 1.143 284 D CA 0.309 54.184 54.000 -0.209 0.000 1.010 284 D CB -0.111 40.608 40.800 -0.135 0.000 1.068 284 D HN 0.051 nan 8.370 nan 0.000 0.511 285 S N 0.376 115.855 115.700 -0.368 0.000 2.595 285 S HA -0.128 4.343 4.470 0.001 0.000 0.235 285 S C 1.969 176.461 174.600 -0.180 0.000 0.974 285 S CA 0.697 58.651 58.200 -0.410 0.000 0.942 285 S CB -0.083 62.867 63.200 -0.416 0.000 0.766 285 S HN 0.606 nan 8.310 nan 0.000 0.536 286 S N 0.566 116.158 115.700 -0.179 0.000 2.481 286 S HA 0.045 4.515 4.470 0.001 0.000 0.231 286 S C 1.699 176.151 174.600 -0.246 0.000 0.996 286 S CA 0.471 58.576 58.200 -0.158 0.000 0.942 286 S CB -0.379 62.748 63.200 -0.122 0.000 0.768 286 S HN 0.288 nan 8.310 nan 0.000 0.520 287 V N 1.908 121.611 119.914 -0.352 0.000 2.515 287 V HA -0.187 3.934 4.120 0.001 0.000 0.250 287 V C 2.781 178.194 176.094 -1.136 0.000 1.058 287 V CA 2.349 64.260 62.300 -0.649 0.000 1.064 287 V CB -0.758 30.704 31.823 -0.602 0.000 0.675 287 V HN 0.769 nan 8.190 nan 0.000 0.461 288 Q N -0.496 118.794 119.800 -0.850 0.000 2.152 288 Q HA -0.267 4.073 4.340 0.001 0.000 0.206 288 Q C 1.704 177.522 176.000 -0.303 0.000 0.985 288 Q CA 2.466 57.813 55.803 -0.760 0.000 0.863 288 Q CB -0.170 28.390 28.738 -0.297 0.000 0.904 288 Q HN 0.669 nan 8.270 nan 0.000 0.422 289 D N -0.200 120.080 120.400 -0.200 0.000 2.249 289 D HA -0.096 4.544 4.640 0.001 0.000 0.205 289 D C 1.875 178.138 176.300 -0.060 0.000 0.962 289 D CA 0.676 54.631 54.000 -0.075 0.000 0.860 289 D CB -0.047 40.728 40.800 -0.042 0.000 0.955 289 D HN 0.472 nan 8.370 nan 0.000 0.505 290 Q N -0.036 119.680 119.800 -0.140 0.000 2.112 290 Q HA -0.179 4.162 4.340 0.001 0.000 0.206 290 Q C 2.063 178.112 176.000 0.082 0.000 0.987 290 Q CA 1.044 56.809 55.803 -0.064 0.000 0.858 290 Q CB -0.146 28.521 28.738 -0.119 0.000 0.905 290 Q HN 0.400 nan 8.270 nan 0.000 0.420 291 W N 1.382 122.630 121.300 -0.088 0.000 2.338 291 W HA -0.135 4.525 4.660 0.001 0.000 0.304 291 W C 2.165 178.630 176.519 -0.090 0.000 1.212 291 W CA 0.693 57.974 57.345 -0.108 0.000 1.264 291 W CB -0.865 28.496 29.460 -0.166 0.000 1.142 291 W HN 0.174 nan 8.180 nan 0.000 0.512 292 K N 0.254 120.763 120.400 0.181 0.000 2.057 292 K HA -0.186 4.134 4.320 0.001 0.000 0.207 292 K C 1.932 178.549 176.600 0.028 0.000 1.049 292 K CA 1.548 57.903 56.287 0.114 0.000 0.931 292 K CB -0.029 32.531 32.500 0.099 0.000 0.714 292 K HN -0.141 nan 8.250 nan 0.000 0.440 293 E N 1.037 121.236 120.200 -0.003 0.000 2.005 293 E HA -0.225 4.126 4.350 0.001 0.000 0.198 293 E C 2.093 178.528 176.600 -0.274 0.000 1.010 293 E CA 1.229 57.597 56.400 -0.053 0.000 0.825 293 E CB -0.557 29.137 29.700 -0.010 0.000 0.769 293 E HN 0.328 nan 8.360 nan 0.000 0.456 294 L N 1.218 122.308 121.223 -0.221 0.000 2.197 294 L HA -0.235 4.106 4.340 0.001 0.000 0.215 294 L C 2.683 179.141 176.870 -0.687 0.000 1.095 294 L CA 1.410 56.039 54.840 -0.351 0.000 0.764 294 L CB -0.471 41.541 42.059 -0.079 0.000 0.897 294 L HN 0.139 nan 8.230 nan 0.000 0.436 295 S N -1.074 114.372 115.700 -0.425 0.000 2.406 295 S HA -0.185 4.286 4.470 0.001 0.000 0.228 295 S C 0.735 175.133 174.600 -0.336 0.000 1.020 295 S CA 0.875 58.880 58.200 -0.324 0.000 0.965 295 S CB -0.268 62.902 63.200 -0.050 0.000 0.798 295 S HN 0.706 nan 8.310 nan 0.000 0.488 296 H N 0.483 119.574 119.070 0.036 0.000 2.886 296 H HA -0.126 4.431 4.556 0.001 0.000 0.294 296 H C 0.897 176.294 175.328 0.115 0.000 1.246 296 H CA 0.755 56.832 56.048 0.049 0.000 1.142 296 H CB -2.209 27.559 29.762 0.011 0.000 1.358 296 H HN 0.795 nan 8.280 nan 0.000 0.406 297 E N 0.071 120.403 120.200 0.220 0.000 2.273 297 E HA -0.161 4.189 4.350 0.001 0.000 0.198 297 E C 0.495 177.158 176.600 0.104 0.000 1.002 297 E CA 1.504 58.075 56.400 0.285 0.000 0.828 297 E CB 0.314 30.197 29.700 0.306 0.000 0.747 297 E HN 0.524 nan 8.360 nan 0.000 0.491 298 D N 0.000 120.458 120.400 0.097 0.000 6.856 298 D HA 0.000 4.640 4.640 0.001 0.000 0.175 298 D CA 0.000 54.026 54.000 0.044 0.000 0.868 298 D CB 0.000 40.831 40.800 0.052 0.000 0.688 298 D HN 0.000 nan 8.370 nan 0.000 0.683