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 1nz7_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 LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGD 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 0.000 176.646 176.600 0.076 0.000 1.382 2 E CA 0.000 56.429 56.400 0.048 0.000 0.976 2 E CB 0.000 29.729 29.700 0.049 0.000 0.812 3 M N 1.882 121.525 119.600 0.072 0.000 2.279 3 M HA 0.001 4.480 4.480 -0.002 0.000 0.264 3 M C 1.488 177.923 176.300 0.225 0.000 1.062 3 M CA 1.800 57.173 55.300 0.122 0.000 1.099 3 M CB -0.046 32.566 32.600 0.021 0.000 1.394 3 M HN 0.512 nan 8.290 nan 0.000 0.426 4 E N 1.376 121.672 120.200 0.160 0.000 2.106 4 E HA -0.210 4.139 4.350 -0.002 0.000 0.192 4 E C 2.084 178.833 176.600 0.248 0.000 0.984 4 E CA 1.271 57.788 56.400 0.196 0.000 0.806 4 E CB 0.015 29.770 29.700 0.091 0.000 0.750 4 E HN 0.656 nan 8.360 nan 0.000 0.458 5 K N 0.711 121.210 120.400 0.163 0.000 2.057 5 K HA -0.204 4.115 4.320 -0.002 0.000 0.206 5 K C 2.193 178.875 176.600 0.138 0.000 1.050 5 K CA 1.592 57.957 56.287 0.130 0.000 0.935 5 K CB -0.057 32.492 32.500 0.083 0.000 0.715 5 K HN 0.116 nan 8.250 nan 0.000 0.439 6 E N -0.269 120.024 120.200 0.154 0.000 2.110 6 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 6 E C 1.834 178.511 176.600 0.130 0.000 0.988 6 E CA 1.008 57.482 56.400 0.123 0.000 0.804 6 E CB -0.172 29.625 29.700 0.162 0.000 0.745 6 E HN 0.336 nan 8.360 nan 0.000 0.458 7 F N 1.957 122.001 119.950 0.156 0.000 2.069 7 F HA -0.179 4.347 4.527 -0.001 0.000 0.298 7 F C 1.961 177.834 175.800 0.123 0.000 1.113 7 F CA 2.111 60.242 58.000 0.218 0.000 1.214 7 F CB -0.119 39.089 39.000 0.346 0.000 0.978 7 F HN 0.013 nan 8.300 nan 0.000 0.474 8 E N -0.435 119.900 120.200 0.225 0.000 2.265 8 E HA -0.243 4.106 4.350 -0.002 0.000 0.196 8 E C 2.094 178.668 176.600 -0.043 0.000 0.996 8 E CA 1.319 57.778 56.400 0.099 0.000 0.832 8 E CB -0.182 29.619 29.700 0.168 0.000 0.756 8 E HN 0.647 nan 8.360 nan 0.000 0.491 9 Q N 0.053 119.808 119.800 -0.076 0.000 2.096 9 Q HA -0.051 4.288 4.340 -0.002 0.000 0.197 9 Q C 2.201 178.061 176.000 -0.233 0.000 0.964 9 Q CA 0.849 56.582 55.803 -0.117 0.000 0.838 9 Q CB 0.059 28.743 28.738 -0.090 0.000 0.906 9 Q HN 0.341 nan 8.270 nan 0.000 0.444 10 I N 0.826 121.148 120.570 -0.415 0.000 2.252 10 I HA -0.235 3.934 4.170 -0.002 0.000 0.245 10 I C 1.703 177.476 176.117 -0.573 0.000 1.102 10 I CA 0.913 61.789 61.300 -0.706 0.000 1.385 10 I CB -0.191 36.937 38.000 -1.453 0.000 1.064 10 I HN 0.125 nan 8.210 nan 0.000 0.414 11 D N 1.118 121.285 120.400 -0.388 0.000 2.097 11 D HA -0.193 4.446 4.640 -0.002 0.000 0.197 11 D C 2.121 178.379 176.300 -0.071 0.000 0.984 11 D CA 1.123 55.065 54.000 -0.096 0.000 0.826 11 D CB -0.116 40.610 40.800 -0.124 0.000 0.973 11 D HN 0.165 nan 8.370 nan 0.000 0.460 12 K N 0.435 120.782 120.400 -0.087 0.000 2.000 12 K HA -0.157 4.162 4.320 -0.002 0.000 0.218 12 K C 1.455 178.022 176.600 -0.056 0.000 1.053 12 K CA 2.038 58.295 56.287 -0.051 0.000 0.946 12 K CB -0.244 32.227 32.500 -0.049 0.000 0.723 12 K HN 0.158 nan 8.250 nan 0.000 0.446 13 S N -0.245 115.399 115.700 -0.092 0.000 2.743 13 S HA 0.187 4.656 4.470 -0.002 0.000 0.230 13 S C 0.783 175.333 174.600 -0.085 0.000 0.950 13 S CA 0.090 58.240 58.200 -0.083 0.000 0.976 13 S CB 0.037 63.180 63.200 -0.096 0.000 0.779 13 S HN 0.560 nan 8.310 nan 0.000 0.487 14 G N 2.246 111.004 108.800 -0.070 0.000 2.385 14 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.284 14 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.284 14 G C 0.324 175.199 174.900 -0.041 0.000 0.899 14 G CA 0.489 45.579 45.100 -0.016 0.000 1.204 14 G HN 1.117 nan 8.290 nan 0.000 0.486 15 S N -2.011 113.588 115.700 -0.168 0.000 2.581 15 S HA 0.285 4.754 4.470 -0.002 0.000 0.245 15 S C 1.133 175.623 174.600 -0.183 0.000 1.115 15 S CA -0.229 57.878 58.200 -0.154 0.000 1.093 15 S CB -0.034 63.059 63.200 -0.179 0.000 0.853 15 S HN 0.540 nan 8.310 nan 0.000 0.479 16 W N 1.671 122.926 121.300 -0.075 0.000 2.409 16 W HA 0.119 4.778 4.660 -0.002 0.000 0.299 16 W C 2.628 179.159 176.519 0.020 0.000 1.203 16 W CA 0.868 58.172 57.345 -0.067 0.000 1.298 16 W CB -0.321 29.078 29.460 -0.102 0.000 1.127 16 W HN 0.530 nan 8.180 nan 0.000 0.528 17 A N 0.439 123.413 122.820 0.257 0.000 1.933 17 A HA -0.091 4.228 4.320 -0.002 0.000 0.218 17 A C 2.036 179.731 177.584 0.185 0.000 1.175 17 A CA 2.287 54.455 52.037 0.218 0.000 0.628 17 A CB -1.268 17.817 19.000 0.141 0.000 0.814 17 A HN 0.195 nan 8.150 nan 0.000 0.444 18 A N 0.084 122.962 122.820 0.098 0.000 1.858 18 A HA -0.105 4.214 4.320 -0.002 0.000 0.216 18 A C 2.143 179.752 177.584 0.041 0.000 1.190 18 A CA 1.585 53.648 52.037 0.042 0.000 0.617 18 A CB -0.637 18.358 19.000 -0.008 0.000 0.827 18 A HN 0.490 nan 8.150 nan 0.000 0.443 19 I N -1.962 118.628 120.570 0.033 0.000 2.179 19 I HA -0.263 3.906 4.170 -0.002 0.000 0.242 19 I C 2.498 178.683 176.117 0.113 0.000 1.088 19 I CA 1.812 63.131 61.300 0.032 0.000 1.357 19 I CB -0.469 37.502 38.000 -0.048 0.000 1.051 19 I HN 0.546 nan 8.210 nan 0.000 0.409 20 Y N 1.828 122.192 120.300 0.106 0.000 2.151 20 Y HA -0.350 4.198 4.550 -0.002 0.000 0.284 20 Y C 2.600 178.558 175.900 0.097 0.000 1.166 20 Y CA 1.930 60.107 58.100 0.128 0.000 1.163 20 Y CB -0.424 38.120 38.460 0.140 0.000 0.974 20 Y HN 0.135 nan 8.280 nan 0.000 0.511 21 Q N 0.454 120.218 119.800 -0.059 0.000 2.119 21 Q HA -0.161 4.178 4.340 -0.002 0.000 0.201 21 Q C 1.856 177.798 176.000 -0.097 0.000 0.972 21 Q CA 1.955 57.685 55.803 -0.121 0.000 0.847 21 Q CB -0.333 28.404 28.738 -0.003 0.000 0.903 21 Q HN 0.520 nan 8.270 nan 0.000 0.433 22 D N -0.407 119.968 120.400 -0.042 0.000 2.144 22 D HA -0.149 4.490 4.640 -0.002 0.000 0.199 22 D C 1.761 178.060 176.300 -0.001 0.000 0.984 22 D CA 0.970 54.971 54.000 0.001 0.000 0.834 22 D CB -0.017 40.788 40.800 0.008 0.000 0.955 22 D HN 0.346 nan 8.370 nan 0.000 0.465 23 I N 0.736 121.270 120.570 -0.061 0.000 2.252 23 I HA -0.211 3.958 4.170 -0.002 0.000 0.245 23 I C 2.591 178.641 176.117 -0.111 0.000 1.102 23 I CA 0.828 62.090 61.300 -0.064 0.000 1.385 23 I CB -0.057 37.915 38.000 -0.047 0.000 1.064 23 I HN -0.116 nan 8.210 nan 0.000 0.414 24 R N -0.452 119.907 120.500 -0.235 0.000 2.105 24 R HA -0.247 4.092 4.340 -0.002 0.000 0.239 24 R C 2.345 178.620 176.300 -0.041 0.000 1.135 24 R CA 1.720 57.714 56.100 -0.177 0.000 0.967 24 R CB -0.549 29.606 30.300 -0.241 0.000 0.861 24 R HN 0.403 nan 8.270 nan 0.000 0.442 25 H N 0.786 119.792 119.070 -0.106 0.000 2.395 25 H HA -0.014 4.542 4.556 -0.001 0.000 0.299 25 H C 1.315 176.603 175.328 -0.066 0.000 1.070 25 H CA 1.479 57.484 56.048 -0.072 0.000 1.356 25 H CB 0.247 29.973 29.762 -0.060 0.000 1.401 25 H HN 0.228 nan 8.280 nan 0.000 0.524 26 E N 0.028 120.181 120.200 -0.079 0.000 2.371 26 E HA 0.151 4.500 4.350 -0.002 0.000 0.194 26 E C 0.649 177.176 176.600 -0.121 0.000 1.012 26 E CA 0.219 56.546 56.400 -0.121 0.000 0.860 26 E CB 0.235 29.914 29.700 -0.036 0.000 0.811 26 E HN 0.458 nan 8.360 nan 0.000 0.502 27 A N 1.507 124.270 122.820 -0.094 0.000 2.520 27 A HA 0.108 4.427 4.320 -0.002 0.000 0.235 27 A C 0.442 177.939 177.584 -0.144 0.000 1.065 27 A CA -0.183 51.813 52.037 -0.068 0.000 0.764 27 A CB 0.336 19.327 19.000 -0.015 0.000 1.002 27 A HN 0.056 nan 8.150 nan 0.000 0.502 28 S N 0.613 116.212 115.700 -0.168 0.000 2.576 28 S HA 0.277 4.746 4.470 -0.002 0.000 0.272 28 S C -0.150 174.133 174.600 -0.528 0.000 1.352 28 S CA 0.098 58.031 58.200 -0.446 0.000 1.021 28 S CB 0.475 63.393 63.200 -0.471 0.000 0.887 28 S HN 0.723 nan 8.310 nan 0.000 0.542 29 D N 0.705 120.567 120.400 -0.896 0.000 2.402 29 D HA 0.482 5.121 4.640 -0.002 0.000 0.252 29 D C -1.517 174.254 176.300 -0.881 0.000 1.294 29 D CA -0.348 53.284 54.000 -0.613 0.000 0.948 29 D CB 0.231 40.849 40.800 -0.305 0.000 1.202 29 D HN 0.177 nan 8.370 nan 0.000 0.561 30 F N 2.147 121.756 119.950 -0.569 0.000 2.575 30 F HA 0.598 5.124 4.527 -0.001 0.000 0.330 30 F C -1.726 174.064 175.800 -0.017 0.000 1.056 30 F CA -2.246 55.501 58.000 -0.422 0.000 0.964 30 F CB 0.879 39.470 39.000 -0.682 0.000 1.258 30 F HN 0.077 nan 8.300 nan 0.000 0.484 31 P HA 0.138 nan 4.420 nan 0.000 0.269 31 P C -0.732 176.766 177.300 0.330 0.000 1.209 31 P CA -0.060 63.185 63.100 0.243 0.000 0.776 31 P CB 0.380 32.180 31.700 0.167 0.000 0.876 32 C N 2.591 122.037 119.300 0.243 0.000 3.074 32 C HA 0.263 4.722 4.460 -0.002 0.000 0.224 32 C C 1.770 176.824 174.990 0.106 0.000 1.988 32 C CA -0.282 58.858 59.018 0.203 0.000 1.470 32 C CB -1.134 26.715 27.740 0.183 0.000 2.762 32 C HN 0.699 nan 8.230 nan 0.000 0.502 33 R N 0.517 121.072 120.500 0.091 0.000 2.081 33 R HA -0.080 4.259 4.340 -0.002 0.000 0.235 33 R C 1.998 178.292 176.300 -0.011 0.000 1.131 33 R CA 1.446 57.570 56.100 0.039 0.000 0.960 33 R CB -0.145 30.181 30.300 0.044 0.000 0.856 33 R HN 0.477 nan 8.270 nan 0.000 0.436 34 V N 0.996 120.910 119.914 -0.002 0.000 2.343 34 V HA -0.246 3.873 4.120 -0.002 0.000 0.247 34 V C 2.420 178.328 176.094 -0.310 0.000 1.051 34 V CA 1.944 64.198 62.300 -0.076 0.000 1.036 34 V CB -0.845 31.001 31.823 0.038 0.000 0.654 34 V HN 0.416 nan 8.190 nan 0.000 0.451 35 A N -0.353 122.307 122.820 -0.266 0.000 1.908 35 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 35 A C 2.164 179.559 177.584 -0.315 0.000 1.181 35 A CA 1.632 53.401 52.037 -0.446 0.000 0.627 35 A CB -0.360 18.637 19.000 -0.005 0.000 0.818 35 A HN 0.411 nan 8.150 nan 0.000 0.445 36 K N -0.248 120.063 120.400 -0.150 0.000 2.487 36 K HA 0.214 4.533 4.320 -0.002 0.000 0.192 36 K C 0.259 176.801 176.600 -0.097 0.000 1.027 36 K CA -0.051 56.182 56.287 -0.090 0.000 1.054 36 K CB -0.437 32.046 32.500 -0.027 0.000 0.824 36 K HN 0.489 nan 8.250 nan 0.000 0.510 37 L N 1.953 123.092 121.223 -0.139 0.000 2.485 37 L HA -0.013 4.326 4.340 -0.002 0.000 0.275 37 L C -1.173 175.641 176.870 -0.094 0.000 1.207 37 L CA -1.138 53.641 54.840 -0.103 0.000 0.855 37 L CB 0.081 42.072 42.059 -0.113 0.000 1.114 37 L HN -0.119 nan 8.230 nan 0.000 0.485 38 P HA -0.219 nan 4.420 nan 0.000 0.216 38 P C 1.080 178.359 177.300 -0.035 0.000 1.153 38 P CA 1.470 64.548 63.100 -0.036 0.000 0.858 38 P CB 0.106 31.794 31.700 -0.021 0.000 0.789 39 K N -1.299 119.079 120.400 -0.037 0.000 2.281 39 K HA -0.096 4.223 4.320 -0.002 0.000 0.203 39 K C 1.217 177.802 176.600 -0.024 0.000 1.046 39 K CA 1.450 57.724 56.287 -0.022 0.000 0.938 39 K CB -0.731 31.758 32.500 -0.017 0.000 0.737 39 K HN 0.114 nan 8.250 nan 0.000 0.458 40 N N 0.513 119.166 118.700 -0.078 0.000 2.236 40 N HA 0.022 4.761 4.740 -0.002 0.000 0.196 40 N C 0.816 176.301 175.510 -0.042 0.000 1.114 40 N CA 0.041 53.036 53.050 -0.092 0.000 0.859 40 N CB 0.379 38.632 38.487 -0.391 0.000 0.982 40 N HN 0.094 nan 8.380 nan 0.000 0.493 41 K N 2.471 122.853 120.400 -0.030 0.000 2.059 41 K HA -0.155 4.164 4.320 -0.002 0.000 0.212 41 K C 1.138 177.749 176.600 0.019 0.000 1.050 41 K CA 1.508 57.790 56.287 -0.008 0.000 0.927 41 K CB -0.409 32.089 32.500 -0.005 0.000 0.714 41 K HN 0.415 nan 8.250 nan 0.000 0.447 42 N N -0.094 118.625 118.700 0.032 0.000 2.521 42 N HA -0.068 4.671 4.740 -0.002 0.000 0.188 42 N C 1.025 176.577 175.510 0.069 0.000 1.146 42 N CA 0.581 53.655 53.050 0.039 0.000 0.893 42 N CB -0.090 38.420 38.487 0.038 0.000 0.975 42 N HN 0.128 nan 8.380 nan 0.000 0.451 43 R N -0.658 119.913 120.500 0.117 0.000 2.334 43 R HA 0.215 4.554 4.340 -0.002 0.000 0.216 43 R C -0.471 175.930 176.300 0.169 0.000 0.905 43 R CA -0.069 56.143 56.100 0.186 0.000 1.064 43 R CB 0.004 30.505 30.300 0.336 0.000 1.046 43 R HN 0.273 nan 8.270 nan 0.000 0.508 44 N N 0.686 119.451 118.700 0.109 0.000 2.321 44 N HA 0.119 4.858 4.740 -0.002 0.000 0.299 44 N C 0.106 175.593 175.510 -0.040 0.000 1.048 44 N CA -0.290 52.802 53.050 0.070 0.000 0.836 44 N CB 2.313 40.859 38.487 0.098 0.000 1.269 44 N HN 0.008 nan 8.380 nan 0.000 0.486 45 R N 1.448 121.865 120.500 -0.138 0.000 2.127 45 R HA 0.054 4.393 4.340 -0.002 0.000 0.217 45 R C -0.411 175.571 176.300 -0.531 0.000 1.074 45 R CA 1.093 56.961 56.100 -0.387 0.000 0.991 45 R CB 0.248 30.208 30.300 -0.568 0.000 0.895 45 R HN 0.483 nan 8.270 nan 0.000 0.450 46 Y N -0.531 119.780 120.300 0.018 0.000 2.425 46 Y HA 0.348 4.897 4.550 -0.001 0.000 0.344 46 Y C 0.798 176.712 175.900 0.022 0.000 0.969 46 Y CA -1.207 56.904 58.100 0.017 0.000 1.052 46 Y CB 1.560 40.028 38.460 0.013 0.000 1.215 46 Y HN -0.197 nan 8.280 nan 0.000 0.451 47 R N 0.888 121.500 120.500 0.186 0.000 2.092 47 R HA -0.136 4.203 4.340 -0.002 0.000 0.231 47 R C 0.372 176.734 176.300 0.103 0.000 1.119 47 R CA 2.099 58.265 56.100 0.110 0.000 0.970 47 R CB -0.013 30.337 30.300 0.084 0.000 0.864 47 R HN 0.896 nan 8.270 nan 0.000 0.440 48 D N -0.696 119.772 120.400 0.113 0.000 2.319 48 D HA 0.012 4.651 4.640 -0.002 0.000 0.230 48 D C -0.267 176.074 176.300 0.068 0.000 1.094 48 D CA 0.011 54.056 54.000 0.074 0.000 0.856 48 D CB 0.457 41.285 40.800 0.046 0.000 0.915 48 D HN -0.063 nan 8.370 nan 0.000 0.517 49 V N 0.665 120.643 119.914 0.107 0.000 2.357 49 V HA 0.411 4.530 4.120 -0.002 0.000 0.281 49 V C -0.395 175.742 176.094 0.072 0.000 1.015 49 V CA -0.572 61.776 62.300 0.081 0.000 0.827 49 V CB 1.221 33.120 31.823 0.127 0.000 1.018 49 V HN 0.054 nan 8.190 nan 0.000 0.432 50 S N 6.004 121.714 115.700 0.017 0.000 2.599 50 S HA 0.712 5.181 4.470 -0.002 0.000 0.294 50 S C -2.876 171.672 174.600 -0.088 0.000 1.094 50 S CA -1.204 57.011 58.200 0.026 0.000 0.931 50 S CB 2.781 66.016 63.200 0.059 0.000 1.093 50 S HN 0.571 nan 8.310 nan 0.000 0.488 51 P HA 0.385 nan 4.420 nan 0.000 0.292 51 P C -1.023 176.264 177.300 -0.022 0.000 1.287 51 P CA -0.484 62.558 63.100 -0.096 0.000 0.800 51 P CB 0.208 31.909 31.700 0.001 0.000 0.945 52 F N 1.936 121.935 119.950 0.081 0.000 2.602 52 F HA -0.018 4.508 4.527 -0.002 0.000 0.367 52 F C 1.900 177.716 175.800 0.028 0.000 1.126 52 F CA 0.472 58.527 58.000 0.093 0.000 1.321 52 F CB -0.348 38.724 39.000 0.120 0.000 1.094 52 F HN 0.328 nan 8.300 nan 0.000 0.594 53 D N 0.703 121.271 120.400 0.280 0.000 2.117 53 D HA -0.236 4.403 4.640 -0.002 0.000 0.197 53 D C 2.035 178.410 176.300 0.125 0.000 0.987 53 D CA 2.125 56.229 54.000 0.174 0.000 0.829 53 D CB -0.556 40.339 40.800 0.157 0.000 0.961 53 D HN 0.811 nan 8.370 nan 0.000 0.460 54 H N 0.725 119.856 119.070 0.102 0.000 2.457 54 H HA -0.034 4.521 4.556 -0.002 0.000 0.297 54 H C 1.309 176.674 175.328 0.063 0.000 1.092 54 H CA 1.941 57.994 56.048 0.008 0.000 1.309 54 H CB -0.149 29.503 29.762 -0.183 0.000 1.382 54 H HN 0.087 nan 8.280 nan 0.000 0.535 55 S N 0.021 115.453 115.700 -0.447 0.000 2.819 55 S HA 0.168 4.637 4.470 -0.002 0.000 0.249 55 S C 0.625 175.193 174.600 -0.053 0.000 1.030 55 S CA -0.769 57.295 58.200 -0.227 0.000 1.052 55 S CB 0.039 63.075 63.200 -0.273 0.000 1.017 55 S HN 0.655 nan 8.310 nan 0.000 0.576 56 R N 1.106 121.594 120.500 -0.020 0.000 2.679 56 R HA 0.383 4.722 4.340 -0.002 0.000 0.269 56 R C -0.405 175.885 176.300 -0.017 0.000 1.076 56 R CA -0.543 55.554 56.100 -0.005 0.000 1.160 56 R CB 0.234 30.563 30.300 0.048 0.000 1.054 56 R HN 0.154 nan 8.270 nan 0.000 0.507 57 I N 2.271 122.804 120.570 -0.061 0.000 2.395 57 I HA 0.183 4.352 4.170 -0.002 0.000 0.289 57 I C 0.268 176.344 176.117 -0.068 0.000 1.023 57 I CA -0.403 60.856 61.300 -0.069 0.000 1.350 57 I CB 1.246 39.174 38.000 -0.120 0.000 1.409 57 I HN 0.628 nan 8.210 nan 0.000 0.507 58 K N 6.731 127.126 120.400 -0.010 0.000 2.235 58 K HA 0.518 4.837 4.320 -0.002 0.000 0.266 58 K C -0.657 175.966 176.600 0.037 0.000 0.980 58 K CA -0.723 55.578 56.287 0.023 0.000 0.849 58 K CB 1.847 34.392 32.500 0.076 0.000 1.098 58 K HN 0.418 nan 8.250 nan 0.000 0.445 59 L N 3.657 124.870 121.223 -0.016 0.000 2.416 59 L HA 0.089 4.428 4.340 -0.002 0.000 0.272 59 L C 0.649 177.590 176.870 0.119 0.000 1.161 59 L CA -0.143 54.677 54.840 -0.034 0.000 0.845 59 L CB 0.092 42.100 42.059 -0.085 0.000 1.119 59 L HN 0.597 nan 8.230 nan 0.000 0.464 60 H N 3.385 122.457 119.070 0.003 0.000 3.268 60 H HA 0.058 4.613 4.556 -0.002 0.000 0.213 60 H C -0.151 175.187 175.328 0.017 0.000 1.858 60 H CA -0.401 55.658 56.048 0.018 0.000 1.386 60 H CB -0.132 29.653 29.762 0.039 0.000 1.734 60 H HN 0.513 nan 8.280 nan 0.000 0.612 61 Q N -0.277 119.593 119.800 0.116 0.000 2.389 61 Q HA 0.244 4.583 4.340 -0.002 0.000 0.277 61 Q C -0.309 175.718 176.000 0.046 0.000 1.082 61 Q CA -0.915 54.928 55.803 0.067 0.000 0.810 61 Q CB 1.693 30.457 28.738 0.044 0.000 1.374 61 Q HN 0.294 nan 8.270 nan 0.000 0.422 62 E N 1.184 121.406 120.200 0.036 0.000 2.216 62 E HA -0.146 4.203 4.350 -0.002 0.000 0.192 62 E C 0.262 176.877 176.600 0.024 0.000 0.988 62 E CA 1.130 57.546 56.400 0.027 0.000 0.834 62 E CB 0.202 29.916 29.700 0.023 0.000 0.772 62 E HN 0.712 nan 8.360 nan 0.000 0.479 63 D N 1.007 121.422 120.400 0.025 0.000 1.971 63 D HA -0.117 4.522 4.640 -0.002 0.000 0.253 63 D C 0.352 176.663 176.300 0.019 0.000 1.019 63 D CA 0.945 54.959 54.000 0.022 0.000 0.947 63 D CB 0.144 40.960 40.800 0.027 0.000 1.256 63 D HN -0.105 nan 8.370 nan 0.000 0.493 64 N N -0.191 118.515 118.700 0.009 0.000 2.443 64 N HA 0.112 4.851 4.740 -0.002 0.000 0.269 64 N C -1.115 174.388 175.510 -0.011 0.000 0.985 64 N CA -0.401 52.654 53.050 0.010 0.000 0.921 64 N CB 1.372 39.864 38.487 0.008 0.000 1.195 64 N HN 0.239 nan 8.380 nan 0.000 0.492 65 D N 2.441 122.856 120.400 0.026 0.000 2.325 65 D HA -0.063 4.576 4.640 -0.002 0.000 0.225 65 D C -0.125 176.183 176.300 0.015 0.000 1.096 65 D CA -0.176 53.833 54.000 0.015 0.000 0.844 65 D CB -0.528 40.299 40.800 0.046 0.000 0.925 65 D HN 0.388 nan 8.370 nan 0.000 0.513 66 Y N 1.054 121.298 120.300 -0.093 0.000 2.319 66 Y HA 0.471 5.019 4.550 -0.002 0.000 0.328 66 Y C -0.522 175.309 175.900 -0.115 0.000 1.133 66 Y CA -0.775 57.275 58.100 -0.082 0.000 1.265 66 Y CB 0.632 39.060 38.460 -0.054 0.000 1.218 66 Y HN 0.014 nan 8.280 nan 0.000 0.508 67 I N 6.288 126.197 120.570 -1.101 0.000 2.680 67 I HA 0.197 4.366 4.170 -0.002 0.000 0.291 67 I C -1.341 174.166 176.117 -1.017 0.000 1.244 67 I CA -0.780 60.019 61.300 -0.835 0.000 1.042 67 I CB 1.460 39.229 38.000 -0.385 0.000 1.277 67 I HN 0.656 nan 8.210 nan 0.000 0.423 68 N N 6.671 124.963 118.700 -0.680 0.000 2.605 68 N HA 0.418 5.157 4.740 -0.002 0.000 0.282 68 N C -1.109 174.281 175.510 -0.199 0.000 1.206 68 N CA 0.369 53.225 53.050 -0.324 0.000 1.074 68 N CB 0.173 38.627 38.487 -0.055 0.000 1.434 68 N HN 0.654 nan 8.380 nan 0.000 0.506 69 A N 1.525 124.221 122.820 -0.207 0.000 2.566 69 A HA 0.620 4.939 4.320 -0.002 0.000 0.297 69 A C -0.933 176.591 177.584 -0.100 0.000 1.059 69 A CA -0.665 51.291 52.037 -0.135 0.000 0.691 69 A CB 1.155 20.057 19.000 -0.164 0.000 1.282 69 A HN 0.350 nan 8.150 nan 0.000 0.401 70 S N 0.433 116.099 115.700 -0.057 0.000 2.566 70 S HA 0.675 5.144 4.470 -0.002 0.000 0.298 70 S C -0.933 173.667 174.600 -0.001 0.000 1.083 70 S CA -0.553 57.634 58.200 -0.022 0.000 0.978 70 S CB 1.606 64.806 63.200 -0.000 0.000 1.073 70 S HN 1.108 nan 8.310 nan 0.000 0.491 71 L N 2.828 124.057 121.223 0.009 0.000 2.257 71 L HA 0.577 4.916 4.340 -0.002 0.000 0.290 71 L C -1.431 175.408 176.870 -0.052 0.000 1.044 71 L CA -0.345 54.484 54.840 -0.018 0.000 0.810 71 L CB 0.056 42.096 42.059 -0.032 0.000 1.193 71 L HN 0.494 nan 8.230 nan 0.000 0.425 72 I N 5.659 126.185 120.570 -0.074 0.000 2.297 72 I HA 0.313 4.482 4.170 -0.002 0.000 0.291 72 I C 0.060 175.940 176.117 -0.396 0.000 1.033 72 I CA -0.006 61.151 61.300 -0.238 0.000 1.253 72 I CB 0.727 38.754 38.000 0.045 0.000 1.396 72 I HN 0.491 nan 8.210 nan 0.000 0.476 73 K N 6.893 126.730 120.400 -0.938 0.000 2.316 73 K HA 0.485 4.804 4.320 -0.002 0.000 0.267 73 K C -0.744 175.604 176.600 -0.420 0.000 1.025 73 K CA -0.646 55.306 56.287 -0.558 0.000 0.896 73 K CB 1.112 33.359 32.500 -0.422 0.000 1.124 73 K HN 0.328 nan 8.250 nan 0.000 0.451 74 M N 3.377 122.877 119.600 -0.166 0.000 2.495 74 M HA 0.089 4.568 4.480 -0.002 0.000 0.346 74 M C 1.137 177.420 176.300 -0.028 0.000 1.251 74 M CA -0.125 55.156 55.300 -0.031 0.000 1.249 74 M CB 0.206 32.838 32.600 0.053 0.000 1.229 74 M HN 0.657 nan 8.290 nan 0.000 0.450 75 E N 2.445 122.646 120.200 0.001 0.000 2.048 75 E HA -0.269 4.080 4.350 -0.002 0.000 0.202 75 E C 1.475 178.077 176.600 0.002 0.000 1.021 75 E CA 2.226 58.630 56.400 0.007 0.000 0.825 75 E CB 0.228 29.955 29.700 0.045 0.000 0.756 75 E HN 0.750 nan 8.360 nan 0.000 0.454 76 E N -0.623 119.588 120.200 0.018 0.000 2.072 76 E HA -0.172 4.177 4.350 -0.002 0.000 0.191 76 E C 1.797 178.395 176.600 -0.004 0.000 0.985 76 E CA 0.938 57.344 56.400 0.010 0.000 0.801 76 E CB -0.130 29.582 29.700 0.021 0.000 0.750 76 E HN 0.356 nan 8.360 nan 0.000 0.452 77 A N 0.195 123.012 122.820 -0.004 0.000 2.167 77 A HA -0.058 4.261 4.320 -0.002 0.000 0.214 77 A C 0.762 178.316 177.584 -0.049 0.000 1.151 77 A CA 0.566 52.592 52.037 -0.019 0.000 0.735 77 A CB -0.125 18.874 19.000 -0.002 0.000 0.802 77 A HN 0.398 nan 8.150 nan 0.000 0.467 78 Q N -1.825 117.943 119.800 -0.054 0.000 2.454 78 Q HA -0.196 4.143 4.340 -0.002 0.000 0.341 78 Q C -0.291 175.634 176.000 -0.125 0.000 1.437 78 Q CA 0.916 56.672 55.803 -0.079 0.000 0.935 78 Q CB -1.044 27.655 28.738 -0.064 0.000 1.164 78 Q HN 0.635 nan 8.270 nan 0.000 0.373 79 R N -0.096 120.304 120.500 -0.167 0.000 2.548 79 R HA 0.629 4.968 4.340 -0.002 0.000 0.280 79 R C -1.546 174.510 176.300 -0.407 0.000 1.061 79 R CA -0.294 55.620 56.100 -0.310 0.000 0.915 79 R CB 1.966 32.085 30.300 -0.301 0.000 1.210 79 R HN 0.105 nan 8.270 nan 0.000 0.442 80 S N 2.587 117.974 115.700 -0.522 0.000 2.526 80 S HA 0.683 5.152 4.470 -0.002 0.000 0.293 80 S C -1.674 172.595 174.600 -0.551 0.000 1.092 80 S CA -0.547 57.401 58.200 -0.420 0.000 0.980 80 S CB 0.967 64.025 63.200 -0.238 0.000 1.048 80 S HN 0.425 nan 8.310 nan 0.000 0.483 81 Y N 0.526 120.773 120.300 -0.087 0.000 2.524 81 Y HA 0.585 5.134 4.550 -0.001 0.000 0.347 81 Y C -0.363 175.501 175.900 -0.059 0.000 1.005 81 Y CA -0.996 57.075 58.100 -0.048 0.000 1.025 81 Y CB 0.937 39.397 38.460 0.000 0.000 1.275 81 Y HN 0.445 nan 8.280 nan 0.000 0.460 82 I N 3.984 124.613 120.570 0.098 0.000 2.330 82 I HA 0.276 4.445 4.170 -0.002 0.000 0.289 82 I C -1.153 174.984 176.117 0.034 0.000 1.001 82 I CA -0.585 60.726 61.300 0.018 0.000 1.193 82 I CB 0.939 38.902 38.000 -0.062 0.000 1.345 82 I HN 0.336 nan 8.210 nan 0.000 0.461 83 L N 6.160 127.402 121.223 0.032 0.000 2.295 83 L HA 0.596 4.935 4.340 -0.002 0.000 0.285 83 L C 0.138 177.012 176.870 0.007 0.000 1.035 83 L CA 0.201 55.061 54.840 0.032 0.000 0.806 83 L CB 1.754 43.835 42.059 0.036 0.000 1.214 83 L HN 0.513 nan 8.230 nan 0.000 0.426 84 T N 1.705 116.279 114.554 0.033 0.000 2.868 84 T HA 0.443 4.792 4.350 -0.002 0.000 0.306 84 T C -1.122 173.601 174.700 0.039 0.000 1.224 84 T CA -0.734 61.371 62.100 0.009 0.000 1.012 84 T CB 1.274 70.129 68.868 -0.023 0.000 1.221 84 T HN 0.637 nan 8.240 nan 0.000 0.499 85 Q N 1.503 121.298 119.800 -0.008 0.000 2.417 85 Q HA 0.543 4.882 4.340 -0.002 0.000 0.241 85 Q C 0.649 176.556 176.000 -0.155 0.000 1.008 85 Q CA -0.680 55.113 55.803 -0.017 0.000 0.901 85 Q CB 0.157 28.886 28.738 -0.015 0.000 1.259 85 Q HN 0.745 nan 8.270 nan 0.000 0.489 86 G N 2.902 111.603 108.800 -0.165 0.000 2.248 86 G HA2 0.185 4.144 3.960 -0.002 0.000 0.260 86 G HA3 0.185 4.144 3.960 -0.002 0.000 0.260 86 G C -2.116 172.550 174.900 -0.391 0.000 1.214 86 G CA -0.867 43.996 45.100 -0.396 0.000 0.979 86 G HN 0.567 nan 8.290 nan 0.000 0.454 87 P HA -0.036 nan 4.420 nan 0.000 0.267 87 P C 0.198 177.352 177.300 -0.244 0.000 1.195 87 P CA 0.305 63.132 63.100 -0.455 0.000 0.773 87 P CB 0.929 32.197 31.700 -0.720 0.000 0.837 88 L N 3.822 124.950 121.223 -0.159 0.000 2.400 88 L HA 0.304 4.643 4.340 -0.002 0.000 0.264 88 L C -1.123 175.707 176.870 -0.066 0.000 1.061 88 L CA -2.283 52.496 54.840 -0.102 0.000 0.799 88 L CB 0.719 42.730 42.059 -0.081 0.000 1.240 88 L HN 0.173 nan 8.230 nan 0.000 0.461 89 P HA -0.175 nan 4.420 nan 0.000 0.217 89 P C 0.577 177.869 177.300 -0.014 0.000 1.151 89 P CA 1.349 64.440 63.100 -0.016 0.000 0.849 89 P CB 0.002 31.691 31.700 -0.018 0.000 0.787 90 N N -2.141 116.538 118.700 -0.035 0.000 2.280 90 N HA 0.001 4.740 4.740 -0.002 0.000 0.192 90 N C 0.684 176.088 175.510 -0.177 0.000 1.109 90 N CA 0.917 53.931 53.050 -0.060 0.000 0.855 90 N CB -0.817 37.657 38.487 -0.021 0.000 0.974 90 N HN 0.180 nan 8.380 nan 0.000 0.482 91 T N -3.778 110.683 114.554 -0.154 0.000 3.129 91 T HA 0.231 4.580 4.350 -0.002 0.000 0.267 91 T C 1.490 176.073 174.700 -0.196 0.000 1.018 91 T CA -0.332 61.629 62.100 -0.231 0.000 0.903 91 T CB -0.866 68.007 68.868 0.009 0.000 1.067 91 T HN 0.101 nan 8.240 nan 0.000 0.549 92 C N 1.505 120.727 119.300 -0.128 0.000 2.422 92 C HA 0.167 4.626 4.460 -0.002 0.000 0.279 92 C C 3.021 177.866 174.990 -0.242 0.000 1.305 92 C CA 0.820 59.788 59.018 -0.084 0.000 1.757 92 C CB -1.332 26.539 27.740 0.218 0.000 1.962 92 C HN 0.774 nan 8.230 nan 0.000 0.499 93 G N -0.856 107.823 108.800 -0.203 0.000 2.421 93 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.217 93 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.217 93 G C 1.143 176.020 174.900 -0.038 0.000 1.143 93 G CA 0.484 45.467 45.100 -0.195 0.000 0.784 93 G HN 0.727 nan 8.290 nan 0.000 0.541 94 H N -1.305 117.743 119.070 -0.038 0.000 2.389 94 H HA 0.017 4.572 4.556 -0.002 0.000 0.299 94 H C 2.174 177.431 175.328 -0.119 0.000 1.081 94 H CA 0.880 56.892 56.048 -0.059 0.000 1.345 94 H CB -0.056 29.672 29.762 -0.056 0.000 1.393 94 H HN 0.358 nan 8.280 nan 0.000 0.520 95 F N 0.453 120.274 119.950 -0.216 0.000 2.075 95 F HA -0.240 4.286 4.527 -0.002 0.000 0.297 95 F C 1.536 177.048 175.800 -0.481 0.000 1.113 95 F CA 1.440 59.171 58.000 -0.448 0.000 1.218 95 F CB -0.364 38.210 39.000 -0.710 0.000 0.984 95 F HN 0.103 nan 8.300 nan 0.000 0.472 96 W N 0.858 122.114 121.300 -0.075 0.000 2.467 96 W HA -0.046 4.613 4.660 -0.001 0.000 0.275 96 W C 2.501 178.973 176.519 -0.078 0.000 1.239 96 W CA 1.004 58.281 57.345 -0.113 0.000 1.266 96 W CB -0.434 28.909 29.460 -0.194 0.000 1.112 96 W HN 0.177 nan 8.180 nan 0.000 0.576 97 E N 0.795 121.049 120.200 0.089 0.000 2.106 97 E HA -0.273 4.076 4.350 -0.002 0.000 0.192 97 E C 2.119 178.726 176.600 0.012 0.000 0.984 97 E CA 1.475 57.925 56.400 0.082 0.000 0.806 97 E CB -0.336 29.395 29.700 0.052 0.000 0.750 97 E HN 0.309 nan 8.360 nan 0.000 0.458 98 M N 0.441 119.962 119.600 -0.132 0.000 2.086 98 M HA -0.153 4.326 4.480 -0.002 0.000 0.261 98 M C 2.108 178.284 176.300 -0.207 0.000 1.067 98 M CA 1.433 56.597 55.300 -0.228 0.000 1.116 98 M CB 0.007 32.402 32.600 -0.342 0.000 1.348 98 M HN 0.099 nan 8.290 nan 0.000 0.407 99 V N 0.140 119.904 119.914 -0.249 0.000 2.324 99 V HA -0.326 3.793 4.120 -0.002 0.000 0.250 99 V C 2.135 178.232 176.094 0.005 0.000 1.060 99 V CA 2.243 64.452 62.300 -0.151 0.000 1.042 99 V CB -1.128 30.657 31.823 -0.065 0.000 0.650 99 V HN 0.768 nan 8.190 nan 0.000 0.450 100 W N 1.101 122.387 121.300 -0.023 0.000 2.378 100 W HA -0.127 4.532 4.660 -0.002 0.000 0.313 100 W C 2.342 178.832 176.519 -0.049 0.000 1.197 100 W CA 1.881 59.228 57.345 0.003 0.000 1.304 100 W CB -0.255 29.224 29.460 0.033 0.000 1.148 100 W HN 0.335 nan 8.180 nan 0.000 0.494 101 E N -0.169 120.100 120.200 0.115 0.000 2.118 101 E HA -0.258 4.091 4.350 -0.002 0.000 0.195 101 E C 2.000 178.514 176.600 -0.144 0.000 0.992 101 E CA 1.344 57.698 56.400 -0.076 0.000 0.804 101 E CB -0.166 29.273 29.700 -0.435 0.000 0.741 101 E HN 0.161 nan 8.360 nan 0.000 0.458 102 Q N 0.154 119.860 119.800 -0.156 0.000 2.444 102 Q HA 0.024 4.363 4.340 -0.002 0.000 0.206 102 Q C -0.050 175.878 176.000 -0.119 0.000 0.948 102 Q CA 0.336 56.065 55.803 -0.122 0.000 0.946 102 Q CB 0.282 28.939 28.738 -0.135 0.000 1.027 102 Q HN 0.212 nan 8.270 nan 0.000 0.513 103 K N 0.365 120.660 120.400 -0.176 0.000 3.117 103 K HA -0.104 4.215 4.320 -0.002 0.000 0.269 103 K C -0.550 175.976 176.600 -0.123 0.000 1.098 103 K CA 0.301 56.467 56.287 -0.200 0.000 0.785 103 K CB -1.990 30.422 32.500 -0.148 0.000 1.242 103 K HN 0.056 nan 8.250 nan 0.000 0.491 104 S N 0.130 115.760 115.700 -0.116 0.000 2.576 104 S HA 0.190 4.659 4.470 -0.002 0.000 0.276 104 S C 1.294 175.842 174.600 -0.086 0.000 1.339 104 S CA -0.485 57.666 58.200 -0.082 0.000 1.039 104 S CB 1.633 64.782 63.200 -0.086 0.000 0.902 104 S HN 0.432 nan 8.310 nan 0.000 0.516 105 R N 1.811 122.239 120.500 -0.120 0.000 2.167 105 R HA 0.278 4.617 4.340 -0.002 0.000 0.201 105 R C 0.702 176.973 176.300 -0.048 0.000 1.024 105 R CA 0.868 56.836 56.100 -0.219 0.000 1.053 105 R CB -0.364 29.566 30.300 -0.616 0.000 0.987 105 R HN 0.670 nan 8.270 nan 0.000 0.493 106 G N -0.674 108.135 108.800 0.014 0.000 2.569 106 G HA2 0.589 4.548 3.960 -0.002 0.000 0.300 106 G HA3 0.589 4.548 3.960 -0.002 0.000 0.300 106 G C -1.705 173.284 174.900 0.149 0.000 1.269 106 G CA -0.520 44.666 45.100 0.144 0.000 0.959 106 G HN 0.007 nan 8.290 nan 0.000 0.478 107 V N 0.455 120.514 119.914 0.243 0.000 2.531 107 V HA 0.486 4.605 4.120 -0.002 0.000 0.301 107 V C -0.512 175.672 176.094 0.149 0.000 1.034 107 V CA -0.666 61.777 62.300 0.238 0.000 0.865 107 V CB 1.755 33.857 31.823 0.465 0.000 0.995 107 V HN 0.554 nan 8.190 nan 0.000 0.424 108 V N 6.027 125.939 119.914 -0.004 0.000 2.357 108 V HA 0.505 4.624 4.120 -0.002 0.000 0.284 108 V C -0.129 175.768 176.094 -0.328 0.000 1.018 108 V CA -0.333 61.869 62.300 -0.162 0.000 0.841 108 V CB 1.547 33.092 31.823 -0.463 0.000 0.991 108 V HN 0.906 nan 8.190 nan 0.000 0.437 109 M N 5.864 125.255 119.600 -0.349 0.000 2.227 109 M HA 0.530 5.008 4.480 -0.002 0.000 0.335 109 M C -0.558 175.577 176.300 -0.275 0.000 1.053 109 M CA -0.421 54.526 55.300 -0.588 0.000 0.973 109 M CB 1.221 33.441 32.600 -0.633 0.000 1.623 109 M HN 0.568 nan 8.290 nan 0.000 0.434 110 L N 5.109 126.165 121.223 -0.278 0.000 2.965 110 L HA 0.345 4.684 4.340 -0.002 0.000 0.254 110 L C -0.142 176.698 176.870 -0.050 0.000 1.220 110 L CA -0.462 54.314 54.840 -0.107 0.000 1.023 110 L CB -0.796 41.132 42.059 -0.217 0.000 1.355 110 L HN 0.721 nan 8.230 nan 0.000 0.545 111 N N -0.492 118.216 118.700 0.014 0.000 3.204 111 N HA 0.441 5.180 4.740 -0.002 0.000 0.285 111 N C -0.887 174.758 175.510 0.225 0.000 1.536 111 N CA -0.896 52.208 53.050 0.089 0.000 0.832 111 N CB 1.516 40.019 38.487 0.026 0.000 1.645 111 N HN -0.107 nan 8.380 nan 0.000 0.586 112 R N -0.451 120.180 120.500 0.218 0.000 2.778 112 R HA 0.511 4.850 4.340 -0.002 0.000 0.277 112 R C 1.077 177.500 176.300 0.204 0.000 0.977 112 R CA -0.918 55.345 56.100 0.272 0.000 0.950 112 R CB 2.059 32.481 30.300 0.203 0.000 1.165 112 R HN 0.311 nan 8.270 nan 0.000 0.474 113 V N 1.559 121.608 119.914 0.226 0.000 2.324 113 V HA -0.208 3.911 4.120 -0.002 0.000 0.250 113 V C 1.008 177.156 176.094 0.090 0.000 1.060 113 V CA 1.745 64.135 62.300 0.149 0.000 1.042 113 V CB -0.275 31.603 31.823 0.091 0.000 0.650 113 V HN 0.652 nan 8.190 nan 0.000 0.450 114 M N -0.184 119.465 119.600 0.081 0.000 2.326 114 M HA 0.485 4.964 4.480 -0.002 0.000 0.306 114 M C -1.263 175.066 176.300 0.048 0.000 1.054 114 M CA -0.191 55.139 55.300 0.051 0.000 0.922 114 M CB 1.981 34.601 32.600 0.033 0.000 1.632 114 M HN 0.143 nan 8.290 nan 0.000 0.436 115 E N 3.439 123.655 120.200 0.027 0.000 2.331 115 E HA 0.346 4.695 4.350 -0.002 0.000 0.275 115 E C -1.066 175.517 176.600 -0.030 0.000 0.895 115 E CA -0.843 55.557 56.400 -0.000 0.000 0.753 115 E CB 2.016 31.711 29.700 -0.008 0.000 1.216 115 E HN 0.734 nan 8.360 nan 0.000 0.434 116 K N 0.692 121.060 120.400 -0.054 0.000 3.069 116 K HA -0.279 4.040 4.320 -0.002 0.000 0.267 116 K C 0.639 177.243 176.600 0.007 0.000 1.082 116 K CA 0.637 56.895 56.287 -0.047 0.000 0.782 116 K CB -1.530 30.899 32.500 -0.118 0.000 1.230 116 K HN 1.084 nan 8.250 nan 0.000 0.488 117 G N -0.584 108.225 108.800 0.015 0.000 2.168 117 G HA2 -0.381 3.578 3.960 -0.002 0.000 0.263 117 G HA3 -0.381 3.578 3.960 -0.002 0.000 0.263 117 G C -0.000 174.912 174.900 0.020 0.000 0.977 117 G CA 0.674 45.788 45.100 0.022 0.000 0.659 117 G HN 0.867 nan 8.290 nan 0.000 0.533 118 S N -0.836 114.875 115.700 0.018 0.000 2.632 118 S HA 0.821 5.290 4.470 -0.002 0.000 0.289 118 S C -0.544 174.068 174.600 0.021 0.000 1.115 118 S CA -1.279 56.933 58.200 0.020 0.000 0.889 118 S CB 2.203 65.419 63.200 0.025 0.000 1.116 118 S HN 0.436 nan 8.310 nan 0.000 0.486 119 L N 2.090 123.323 121.223 0.017 0.000 2.367 119 L HA 0.414 4.753 4.340 -0.002 0.000 0.275 119 L C 1.194 178.078 176.870 0.023 0.000 1.129 119 L CA 0.522 55.372 54.840 0.016 0.000 0.839 119 L CB 0.133 42.193 42.059 0.000 0.000 1.133 119 L HN 0.827 nan 8.230 nan 0.000 0.453 120 K N 1.405 121.828 120.400 0.039 0.000 2.402 120 K HA 0.229 4.548 4.320 -0.002 0.000 0.203 120 K C -0.169 176.458 176.600 0.045 0.000 1.077 120 K CA 0.173 56.493 56.287 0.055 0.000 1.051 120 K CB 0.763 33.305 32.500 0.070 0.000 0.907 120 K HN 0.618 nan 8.250 nan 0.000 0.554 121 C N -0.042 119.283 119.300 0.041 0.000 3.289 121 C HA 0.629 5.088 4.460 -0.002 0.000 0.354 121 C C -1.063 173.957 174.990 0.049 0.000 1.201 121 C CA -0.808 58.232 59.018 0.036 0.000 1.199 121 C CB 0.968 28.785 27.740 0.128 0.000 1.511 121 C HN 0.424 nan 8.230 nan 0.000 0.506 122 A N 2.509 125.349 122.820 0.035 0.000 2.304 122 A HA 0.626 4.945 4.320 -0.002 0.000 0.271 122 A C -0.194 177.445 177.584 0.092 0.000 1.091 122 A CA -0.034 52.027 52.037 0.039 0.000 0.812 122 A CB 0.428 19.438 19.000 0.017 0.000 1.056 122 A HN 0.990 nan 8.150 nan 0.000 0.489 123 Q N 0.958 120.725 119.800 -0.056 0.000 2.452 123 Q HA 0.273 4.612 4.340 -0.002 0.000 0.230 123 Q C -0.362 175.554 176.000 -0.141 0.000 1.180 123 Q CA 0.375 55.987 55.803 -0.317 0.000 0.914 123 Q CB -0.396 28.114 28.738 -0.381 0.000 1.408 123 Q HN 0.697 nan 8.270 nan 0.000 0.520 124 Y N 1.688 122.008 120.300 0.034 0.000 2.457 124 Y HA 0.361 4.910 4.550 -0.002 0.000 0.263 124 Y C -0.593 175.679 175.900 0.621 0.000 1.164 124 Y CA -1.232 57.054 58.100 0.309 0.000 1.274 124 Y CB -0.281 38.250 38.460 0.119 0.000 1.097 124 Y HN 0.418 nan 8.280 nan 0.000 0.523 125 W N 0.785 122.011 121.300 -0.124 0.000 2.864 125 W HA 0.789 5.448 4.660 -0.002 0.000 0.343 125 W C -3.112 173.343 176.519 -0.105 0.000 1.109 125 W CA -3.160 54.121 57.345 -0.105 0.000 1.192 125 W CB 0.877 30.125 29.460 -0.354 0.000 1.426 125 W HN -0.318 nan 8.180 nan 0.000 0.529 126 P HA 0.072 nan 4.420 nan 0.000 0.276 126 P C -0.316 176.928 177.300 -0.092 0.000 1.230 126 P CA 0.330 63.361 63.100 -0.115 0.000 0.776 126 P CB 1.873 33.536 31.700 -0.061 0.000 0.888 127 Q N 1.180 120.879 119.800 -0.169 0.000 2.376 127 Q HA 0.072 4.411 4.340 -0.002 0.000 0.206 127 Q C 0.260 176.250 176.000 -0.017 0.000 0.921 127 Q CA 0.865 56.615 55.803 -0.088 0.000 0.911 127 Q CB 0.288 28.932 28.738 -0.156 0.000 1.032 127 Q HN 0.485 nan 8.270 nan 0.000 0.510 128 K N -0.187 120.191 120.400 -0.036 0.000 2.371 128 K HA 0.189 4.508 4.320 -0.002 0.000 0.251 128 K C -0.234 176.354 176.600 -0.020 0.000 0.934 128 K CA -0.398 55.876 56.287 -0.021 0.000 0.798 128 K CB 1.819 34.298 32.500 -0.035 0.000 1.204 128 K HN -0.166 nan 8.250 nan 0.000 0.427 129 E N 1.582 121.777 120.200 -0.009 0.000 2.086 129 E HA -0.264 4.085 4.350 -0.002 0.000 0.200 129 E C 1.409 177.995 176.600 -0.024 0.000 1.012 129 E CA 1.794 58.188 56.400 -0.011 0.000 0.812 129 E CB 0.141 29.838 29.700 -0.006 0.000 0.743 129 E HN 0.599 nan 8.360 nan 0.000 0.453 130 E N 0.326 120.510 120.200 -0.027 0.000 2.511 130 E HA -0.095 4.254 4.350 -0.002 0.000 0.196 130 E C 0.035 176.608 176.600 -0.045 0.000 1.066 130 E CA 0.561 56.941 56.400 -0.033 0.000 0.871 130 E CB 0.207 29.890 29.700 -0.028 0.000 0.863 130 E HN -0.022 nan 8.360 nan 0.000 0.520 131 K N 2.850 123.219 120.400 -0.053 0.000 2.602 131 K HA 0.105 4.424 4.320 -0.002 0.000 0.201 131 K C 0.164 176.711 176.600 -0.087 0.000 1.070 131 K CA -0.232 56.012 56.287 -0.071 0.000 1.026 131 K CB 0.736 33.190 32.500 -0.076 0.000 1.534 131 K HN 0.270 nan 8.250 nan 0.000 0.560 132 E N 1.796 121.943 120.200 -0.087 0.000 2.392 132 E HA 0.147 4.496 4.350 -0.002 0.000 0.256 132 E C -0.366 176.139 176.600 -0.157 0.000 1.145 132 E CA -0.074 56.263 56.400 -0.106 0.000 0.929 132 E CB 0.920 30.566 29.700 -0.091 0.000 0.998 132 E HN 0.164 nan 8.360 nan 0.000 0.442 133 M N 1.399 120.872 119.600 -0.212 0.000 2.578 133 M HA 0.516 4.995 4.480 -0.002 0.000 0.321 133 M C -0.286 175.736 176.300 -0.463 0.000 1.182 133 M CA -0.733 54.348 55.300 -0.366 0.000 0.965 133 M CB 1.684 34.008 32.600 -0.459 0.000 1.694 133 M HN 0.390 nan 8.290 nan 0.000 0.461 134 I N 1.912 122.150 120.570 -0.553 0.000 2.478 134 I HA 0.338 4.507 4.170 -0.002 0.000 0.287 134 I C -1.453 174.350 176.117 -0.523 0.000 1.042 134 I CA -0.427 60.619 61.300 -0.425 0.000 1.067 134 I CB 1.704 39.582 38.000 -0.204 0.000 1.233 134 I HN 0.544 nan 8.210 nan 0.000 0.431 135 F N 5.234 125.177 119.950 -0.011 0.000 2.334 135 F HA 0.307 4.833 4.527 -0.002 0.000 0.365 135 F C 1.551 177.353 175.800 0.003 0.000 1.124 135 F CA -0.503 57.507 58.000 0.016 0.000 1.166 135 F CB 0.412 39.454 39.000 0.070 0.000 1.355 135 F HN 0.497 nan 8.300 nan 0.000 0.532 136 E N 1.443 121.692 120.200 0.082 0.000 2.085 136 E HA -0.231 4.118 4.350 -0.002 0.000 0.194 136 E C 1.589 178.235 176.600 0.077 0.000 0.994 136 E CA 1.650 58.081 56.400 0.051 0.000 0.801 136 E CB -0.126 29.584 29.700 0.016 0.000 0.743 136 E HN 0.678 nan 8.360 nan 0.000 0.453 137 D N 1.056 121.517 120.400 0.102 0.000 2.123 137 D HA -0.154 4.485 4.640 -0.002 0.000 0.196 137 D C 1.840 178.209 176.300 0.116 0.000 0.992 137 D CA 1.972 56.035 54.000 0.104 0.000 0.833 137 D CB -0.670 40.197 40.800 0.111 0.000 0.954 137 D HN 0.266 nan 8.370 nan 0.000 0.455 138 T N -3.882 110.757 114.554 0.141 0.000 3.092 138 T HA 0.136 4.485 4.350 -0.002 0.000 0.258 138 T C 0.458 175.199 174.700 0.068 0.000 1.031 138 T CA -0.065 62.103 62.100 0.113 0.000 0.925 138 T CB -0.660 68.287 68.868 0.132 0.000 1.036 138 T HN 0.094 nan 8.240 nan 0.000 0.544 139 N N 0.825 119.568 118.700 0.072 0.000 2.688 139 N HA -0.135 4.604 4.740 -0.002 0.000 0.258 139 N C -1.075 174.431 175.510 -0.007 0.000 1.016 139 N CA 0.386 53.449 53.050 0.021 0.000 0.747 139 N CB -1.723 36.753 38.487 -0.018 0.000 0.895 139 N HN 0.709 nan 8.380 nan 0.000 0.543 140 L N -0.137 121.141 121.223 0.091 0.000 2.381 140 L HA 0.485 4.824 4.340 -0.002 0.000 0.268 140 L C 0.238 177.195 176.870 0.145 0.000 0.997 140 L CA -0.886 54.008 54.840 0.090 0.000 0.818 140 L CB 2.084 44.245 42.059 0.169 0.000 1.310 140 L HN 0.102 nan 8.230 nan 0.000 0.416 141 K N 2.769 123.189 120.400 0.034 0.000 2.292 141 K HA 0.623 4.942 4.320 -0.002 0.000 0.257 141 K C -1.802 174.781 176.600 -0.029 0.000 0.940 141 K CA -0.676 55.600 56.287 -0.019 0.000 0.811 141 K CB 1.975 34.443 32.500 -0.053 0.000 1.120 141 K HN 0.360 nan 8.250 nan 0.000 0.428 142 L N 3.054 124.235 121.223 -0.070 0.000 2.362 142 L HA 0.517 4.856 4.340 -0.002 0.000 0.275 142 L C -1.344 175.458 176.870 -0.113 0.000 0.998 142 L CA 0.100 54.858 54.840 -0.135 0.000 0.820 142 L CB 2.158 44.090 42.059 -0.210 0.000 1.270 142 L HN 0.669 nan 8.230 nan 0.000 0.415 143 T N 5.135 119.635 114.554 -0.090 0.000 2.881 143 T HA 0.425 4.774 4.350 -0.002 0.000 0.290 143 T C -0.914 173.767 174.700 -0.032 0.000 1.000 143 T CA -0.420 61.647 62.100 -0.056 0.000 0.978 143 T CB 1.485 70.330 68.868 -0.039 0.000 0.997 143 T HN 0.503 nan 8.240 nan 0.000 0.443 144 L N 4.826 126.043 121.223 -0.010 0.000 2.369 144 L HA 0.306 4.645 4.340 -0.002 0.000 0.279 144 L C 0.574 177.450 176.870 0.010 0.000 1.108 144 L CA 0.057 54.909 54.840 0.021 0.000 0.852 144 L CB -0.216 41.872 42.059 0.050 0.000 1.169 144 L HN 0.607 nan 8.230 nan 0.000 0.452 145 I N 2.452 123.029 120.570 0.011 0.000 2.731 145 I HA 0.157 4.326 4.170 -0.002 0.000 0.260 145 I C 0.903 177.027 176.117 0.012 0.000 1.138 145 I CA 1.054 62.359 61.300 0.008 0.000 1.461 145 I CB -0.851 37.154 38.000 0.008 0.000 1.128 145 I HN 0.797 nan 8.210 nan 0.000 0.438 146 S N 0.041 115.750 115.700 0.016 0.000 2.636 146 S HA 0.566 5.035 4.470 -0.002 0.000 0.266 146 S C -1.034 173.577 174.600 0.019 0.000 1.147 146 S CA -0.762 57.448 58.200 0.015 0.000 0.815 146 S CB 2.880 66.086 63.200 0.010 0.000 1.119 146 S HN 0.214 nan 8.310 nan 0.000 0.470 147 E N 0.176 120.387 120.200 0.017 0.000 2.354 147 E HA 0.366 4.715 4.350 -0.002 0.000 0.283 147 E C -2.423 174.178 176.600 0.002 0.000 0.938 147 E CA -0.429 55.982 56.400 0.018 0.000 0.777 147 E CB 1.829 31.557 29.700 0.047 0.000 1.222 147 E HN 0.601 nan 8.360 nan 0.000 0.423 148 D N 5.538 125.932 120.400 -0.011 0.000 2.454 148 D HA 0.312 4.951 4.640 -0.002 0.000 0.247 148 D C -0.611 175.645 176.300 -0.073 0.000 1.129 148 D CA -0.384 53.600 54.000 -0.027 0.000 0.877 148 D CB 0.562 41.358 40.800 -0.007 0.000 1.082 148 D HN 0.476 nan 8.370 nan 0.000 0.537 149 I N 3.606 124.126 120.570 -0.083 0.000 2.441 149 I HA 0.185 4.354 4.170 -0.002 0.000 0.287 149 I C 0.883 176.882 176.117 -0.197 0.000 1.049 149 I CA -0.198 61.021 61.300 -0.134 0.000 1.381 149 I CB 0.746 38.694 38.000 -0.087 0.000 1.409 149 I HN 0.022 nan 8.210 nan 0.000 0.523 150 K N 3.339 123.539 120.400 -0.334 0.000 2.409 150 K HA 0.401 4.720 4.320 -0.002 0.000 0.252 150 K C 0.849 177.273 176.600 -0.294 0.000 1.036 150 K CA -0.600 55.467 56.287 -0.367 0.000 0.871 150 K CB 1.610 33.697 32.500 -0.688 0.000 1.374 150 K HN 0.583 nan 8.250 nan 0.000 0.459 151 S N 0.374 115.992 115.700 -0.136 0.000 2.359 151 S HA -0.242 4.227 4.470 -0.002 0.000 0.222 151 S C 1.884 176.487 174.600 0.005 0.000 1.038 151 S CA 1.971 60.166 58.200 -0.009 0.000 1.051 151 S CB -0.729 62.536 63.200 0.108 0.000 0.944 151 S HN 0.700 nan 8.310 nan 0.000 0.433 152 Y N 1.055 121.251 120.300 -0.173 0.000 2.449 152 Y HA 0.578 5.127 4.550 -0.002 0.000 0.254 152 Y C 0.319 176.069 175.900 -0.249 0.000 1.140 152 Y CA -1.934 56.052 58.100 -0.190 0.000 1.272 152 Y CB -0.781 37.671 38.460 -0.014 0.000 1.114 152 Y HN 0.512 nan 8.280 nan 0.000 0.525 153 Y N -2.582 117.395 120.300 -0.539 0.000 2.741 153 Y HA 0.733 5.281 4.550 -0.002 0.000 0.339 153 Y C -1.452 174.279 175.900 -0.282 0.000 1.226 153 Y CA -2.017 55.814 58.100 -0.447 0.000 1.072 153 Y CB 0.806 39.066 38.460 -0.333 0.000 1.331 153 Y HN -0.169 nan 8.280 nan 0.000 0.453 154 T N 1.955 116.513 114.554 0.008 0.000 2.893 154 T HA 0.670 5.019 4.350 -0.002 0.000 0.293 154 T C -1.539 173.262 174.700 0.167 0.000 1.027 154 T CA -0.713 61.372 62.100 -0.025 0.000 0.988 154 T CB 1.860 70.667 68.868 -0.102 0.000 1.043 154 T HN 0.626 nan 8.240 nan 0.000 0.461 155 V N 3.752 123.711 119.914 0.074 0.000 2.448 155 V HA 0.554 4.673 4.120 -0.002 0.000 0.295 155 V C -0.170 175.852 176.094 -0.121 0.000 1.025 155 V CA -0.869 61.358 62.300 -0.122 0.000 0.859 155 V CB 1.612 33.352 31.823 -0.138 0.000 0.988 155 V HN 0.707 nan 8.190 nan 0.000 0.431 156 R N 3.270 123.682 120.500 -0.146 0.000 2.637 156 R HA 0.576 4.915 4.340 -0.002 0.000 0.291 156 R C -0.807 175.458 176.300 -0.058 0.000 0.963 156 R CA -0.752 55.321 56.100 -0.044 0.000 0.901 156 R CB 2.421 32.740 30.300 0.032 0.000 1.160 156 R HN 0.676 nan 8.270 nan 0.000 0.457 157 Q N 3.197 122.983 119.800 -0.025 0.000 2.340 157 Q HA 0.405 4.744 4.340 -0.002 0.000 0.259 157 Q C -1.262 174.741 176.000 0.005 0.000 0.964 157 Q CA -0.370 55.425 55.803 -0.013 0.000 0.900 157 Q CB 0.879 29.613 28.738 -0.006 0.000 1.228 157 Q HN 0.462 nan 8.270 nan 0.000 0.449 158 L N 2.487 123.715 121.223 0.009 0.000 2.341 158 L HA 0.586 4.925 4.340 -0.002 0.000 0.267 158 L C -0.530 176.337 176.870 -0.006 0.000 1.009 158 L CA -0.853 53.981 54.840 -0.010 0.000 0.819 158 L CB 2.118 44.152 42.059 -0.042 0.000 1.323 158 L HN 0.594 nan 8.230 nan 0.000 0.425 159 E N 2.264 122.452 120.200 -0.019 0.000 2.165 159 E HA 0.455 4.804 4.350 -0.002 0.000 0.266 159 E C -1.708 174.889 176.600 -0.006 0.000 0.889 159 E CA -0.813 55.593 56.400 0.010 0.000 0.756 159 E CB 1.949 31.659 29.700 0.018 0.000 1.131 159 E HN 0.397 nan 8.360 nan 0.000 0.411 160 L N 4.295 125.557 121.223 0.064 0.000 2.287 160 L HA 0.444 4.783 4.340 -0.002 0.000 0.287 160 L C -0.893 176.110 176.870 0.221 0.000 1.022 160 L CA -0.181 54.720 54.840 0.102 0.000 0.814 160 L CB 1.479 43.663 42.059 0.208 0.000 1.217 160 L HN 0.662 nan 8.230 nan 0.000 0.420 161 E N 3.829 124.068 120.200 0.065 0.000 2.199 161 E HA 0.250 4.599 4.350 -0.002 0.000 0.269 161 E C -1.035 175.401 176.600 -0.273 0.000 0.899 161 E CA -0.728 55.657 56.400 -0.024 0.000 0.772 161 E CB 1.179 30.868 29.700 -0.019 0.000 1.155 161 E HN 0.627 nan 8.360 nan 0.000 0.408 162 N N 5.737 124.099 118.700 -0.564 0.000 2.521 162 N HA 0.086 4.825 4.740 -0.002 0.000 0.236 162 N C 0.918 176.236 175.510 -0.321 0.000 1.067 162 N CA 0.012 52.628 53.050 -0.723 0.000 0.939 162 N CB 0.512 38.287 38.487 -1.188 0.000 1.201 162 N HN 0.688 nan 8.380 nan 0.000 0.511 163 L N 1.768 122.865 121.223 -0.210 0.000 2.189 163 L HA -0.194 4.145 4.340 -0.002 0.000 0.214 163 L C 1.972 178.783 176.870 -0.098 0.000 1.097 163 L CA 1.067 55.837 54.840 -0.117 0.000 0.764 163 L CB -0.442 41.569 42.059 -0.080 0.000 0.900 163 L HN 0.445 nan 8.230 nan 0.000 0.436 164 T N -1.113 113.368 114.554 -0.122 0.000 2.674 164 T HA -0.163 4.186 4.350 -0.002 0.000 0.265 164 T C 1.871 176.535 174.700 -0.060 0.000 1.039 164 T CA 2.095 64.148 62.100 -0.079 0.000 1.150 164 T CB -0.261 68.558 68.868 -0.081 0.000 0.864 164 T HN 0.558 nan 8.240 nan 0.000 0.427 165 T N -1.220 113.287 114.554 -0.077 0.000 3.065 165 T HA 0.129 4.478 4.350 -0.002 0.000 0.252 165 T C 0.982 175.676 174.700 -0.011 0.000 1.099 165 T CA 0.251 62.337 62.100 -0.023 0.000 1.063 165 T CB -0.015 68.864 68.868 0.019 0.000 0.948 165 T HN 0.351 nan 8.240 nan 0.000 0.506 166 Q N -0.203 119.571 119.800 -0.043 0.000 2.385 166 Q HA -0.169 4.170 4.340 -0.002 0.000 0.215 166 Q C -0.090 175.924 176.000 0.024 0.000 0.671 166 Q CA 0.975 56.768 55.803 -0.017 0.000 1.335 166 Q CB -1.594 27.145 28.738 0.000 0.000 1.425 166 Q HN 0.831 nan 8.270 nan 0.000 0.781 167 E N 1.237 121.468 120.200 0.053 0.000 2.366 167 E HA 0.301 4.650 4.350 -0.002 0.000 0.266 167 E C 0.107 176.872 176.600 0.274 0.000 1.051 167 E CA 0.683 57.199 56.400 0.192 0.000 0.884 167 E CB 0.773 30.678 29.700 0.341 0.000 1.006 167 E HN 0.239 nan 8.360 nan 0.000 0.417 168 T N 1.428 116.172 114.554 0.316 0.000 2.906 168 T HA 0.691 5.040 4.350 -0.002 0.000 0.295 168 T C -0.449 174.420 174.700 0.283 0.000 1.075 168 T CA -0.993 61.299 62.100 0.320 0.000 1.005 168 T CB 1.599 70.561 68.868 0.156 0.000 1.136 168 T HN 0.468 nan 8.240 nan 0.000 0.498 169 R N 0.309 120.965 120.500 0.260 0.000 2.740 169 R HA 0.457 4.796 4.340 -0.002 0.000 0.273 169 R C -1.146 175.203 176.300 0.081 0.000 0.998 169 R CA -0.892 55.264 56.100 0.094 0.000 0.900 169 R CB 2.439 32.700 30.300 -0.065 0.000 1.223 169 R HN 0.891 nan 8.270 nan 0.000 0.466 170 E N 3.471 123.693 120.200 0.037 0.000 2.227 170 E HA 0.272 4.621 4.350 -0.002 0.000 0.282 170 E C -0.726 175.892 176.600 0.030 0.000 1.015 170 E CA -0.448 55.971 56.400 0.033 0.000 0.823 170 E CB 0.815 30.528 29.700 0.022 0.000 1.081 170 E HN 0.275 nan 8.360 nan 0.000 0.396 171 I N 5.473 126.078 120.570 0.058 0.000 2.498 171 I HA 0.266 4.435 4.170 -0.002 0.000 0.290 171 I C -0.344 175.831 176.117 0.096 0.000 1.032 171 I CA -0.806 60.557 61.300 0.104 0.000 1.073 171 I CB 1.438 39.569 38.000 0.218 0.000 1.251 171 I HN 0.637 nan 8.210 nan 0.000 0.426 172 L N 5.433 126.714 121.223 0.097 0.000 2.275 172 L HA 0.376 4.715 4.340 -0.002 0.000 0.288 172 L C 0.278 177.177 176.870 0.048 0.000 1.046 172 L CA -0.424 54.421 54.840 0.009 0.000 0.805 172 L CB 0.817 42.919 42.059 0.071 0.000 1.193 172 L HN 0.511 nan 8.230 nan 0.000 0.426 173 H N 4.287 123.224 119.070 -0.222 0.000 2.641 173 H HA 0.294 4.849 4.556 -0.002 0.000 0.295 173 H C -1.325 173.807 175.328 -0.327 0.000 1.070 173 H CA -0.667 55.285 56.048 -0.159 0.000 1.257 173 H CB 0.659 30.305 29.762 -0.193 0.000 1.393 173 H HN 0.385 nan 8.280 nan 0.000 0.464 174 F N 4.595 124.463 119.950 -0.136 0.000 2.350 174 F HA 0.153 4.679 4.527 -0.002 0.000 0.365 174 F C 0.461 176.293 175.800 0.054 0.000 1.122 174 F CA -0.384 57.612 58.000 -0.006 0.000 1.139 174 F CB 0.422 39.327 39.000 -0.158 0.000 1.220 174 F HN 0.561 nan 8.300 nan 0.000 0.499 175 H N 3.931 122.994 119.070 -0.012 0.000 2.551 175 H HA 0.224 4.779 4.556 -0.002 0.000 0.321 175 H C -1.381 173.895 175.328 -0.087 0.000 1.028 175 H CA -0.952 54.994 56.048 -0.170 0.000 1.215 175 H CB 0.823 30.360 29.762 -0.375 0.000 1.414 175 H HN 0.639 nan 8.280 nan 0.000 0.480 176 Y N 5.340 125.511 120.300 -0.215 0.000 2.452 176 Y HA 0.035 4.584 4.550 -0.002 0.000 0.348 176 Y C 1.067 176.905 175.900 -0.103 0.000 0.985 176 Y CA 0.099 57.906 58.100 -0.489 0.000 1.214 176 Y CB 0.992 38.986 38.460 -0.778 0.000 1.136 176 Y HN 0.756 nan 8.280 nan 0.000 0.523 177 T N -1.679 112.597 114.554 -0.464 0.000 3.044 177 T HA -0.040 4.309 4.350 -0.002 0.000 0.250 177 T C 1.073 175.627 174.700 -0.244 0.000 1.081 177 T CA 0.695 62.587 62.100 -0.347 0.000 1.040 177 T CB -0.230 68.392 68.868 -0.409 0.000 0.962 177 T HN 0.658 nan 8.240 nan 0.000 0.506 178 T N -1.844 112.427 114.554 -0.472 0.000 3.223 178 T HA 0.198 4.547 4.350 -0.002 0.000 0.259 178 T C 0.016 174.713 174.700 -0.006 0.000 1.015 178 T CA -0.934 61.014 62.100 -0.253 0.000 0.908 178 T CB -0.498 68.211 68.868 -0.265 0.000 1.054 178 T HN 0.474 nan 8.240 nan 0.000 0.567 179 W N 4.775 126.113 121.300 0.063 0.000 2.304 179 W HA 0.290 4.949 4.660 -0.002 0.000 0.313 179 W C -2.320 174.215 176.519 0.027 0.000 1.323 179 W CA -2.615 54.833 57.345 0.172 0.000 1.223 179 W CB 0.889 30.467 29.460 0.196 0.000 1.237 179 W HN 0.155 nan 8.180 nan 0.000 0.535 180 P HA -0.103 nan 4.420 nan 0.000 0.267 180 P C 0.411 177.766 177.300 0.092 0.000 1.200 180 P CA 0.383 63.455 63.100 -0.047 0.000 0.772 180 P CB 1.165 32.760 31.700 -0.176 0.000 0.855 181 D N 0.556 120.971 120.400 0.024 0.000 2.117 181 D HA -0.030 4.609 4.640 -0.002 0.000 0.197 181 D C 0.249 176.336 176.300 -0.355 0.000 0.987 181 D CA 1.328 55.236 54.000 -0.154 0.000 0.829 181 D CB -0.156 40.520 40.800 -0.207 0.000 0.961 181 D HN 0.333 nan 8.370 nan 0.000 0.460 182 F N -1.260 118.717 119.950 0.045 0.000 2.546 182 F HA 0.519 5.045 4.527 -0.002 0.000 0.320 182 F C 1.341 177.132 175.800 -0.014 0.000 1.076 182 F CA -0.234 57.781 58.000 0.025 0.000 0.928 182 F CB 1.972 40.973 39.000 0.002 0.000 1.189 182 F HN 0.086 nan 8.300 nan 0.000 0.465 183 G N 0.686 109.593 108.800 0.179 0.000 2.569 183 G HA2 -0.008 3.951 3.960 -0.002 0.000 0.259 183 G HA3 -0.008 3.951 3.960 -0.002 0.000 0.259 183 G C -0.924 173.926 174.900 -0.083 0.000 1.263 183 G CA -0.379 44.740 45.100 0.033 0.000 0.928 183 G HN 1.423 nan 8.290 nan 0.000 0.572 184 V N -3.326 116.418 119.914 -0.283 0.000 3.113 184 V HA 0.877 4.996 4.120 -0.002 0.000 0.316 184 V C -2.365 173.244 176.094 -0.807 0.000 1.125 184 V CA -1.859 60.012 62.300 -0.714 0.000 1.026 184 V CB 1.493 32.931 31.823 -0.642 0.000 1.080 184 V HN 0.799 nan 8.190 nan 0.000 0.444 185 P HA 0.126 nan 4.420 nan 0.000 0.267 185 P C 0.754 177.908 177.300 -0.243 0.000 1.200 185 P CA 0.119 62.818 63.100 -0.669 0.000 0.772 185 P CB 0.504 31.796 31.700 -0.681 0.000 0.855 186 E N 1.639 121.763 120.200 -0.127 0.000 2.021 186 E HA -0.151 4.198 4.350 -0.002 0.000 0.200 186 E C 0.389 177.010 176.600 0.035 0.000 1.015 186 E CA 1.769 58.145 56.400 -0.040 0.000 0.824 186 E CB -0.922 28.759 29.700 -0.032 0.000 0.762 186 E HN 0.430 nan 8.360 nan 0.000 0.454 187 S N 0.193 115.933 115.700 0.066 0.000 2.568 187 S HA 0.430 4.899 4.470 -0.002 0.000 0.293 187 S C -2.194 172.520 174.600 0.190 0.000 1.089 187 S CA -1.243 57.013 58.200 0.093 0.000 0.945 187 S CB 2.751 65.972 63.200 0.036 0.000 1.077 187 S HN -0.025 nan 8.310 nan 0.000 0.485 188 P HA 0.107 nan 4.420 nan 0.000 0.241 188 P C 1.477 178.898 177.300 0.201 0.000 1.191 188 P CA 0.832 64.022 63.100 0.149 0.000 0.771 188 P CB -0.253 31.300 31.700 -0.245 0.000 0.929 189 A N 2.189 125.066 122.820 0.095 0.000 1.882 189 A HA -0.301 4.018 4.320 -0.002 0.000 0.220 189 A C 2.528 180.151 177.584 0.065 0.000 1.253 189 A CA 3.450 55.506 52.037 0.033 0.000 0.664 189 A CB -1.750 17.233 19.000 -0.028 0.000 0.838 189 A HN 0.442 nan 8.150 nan 0.000 0.460 190 S N -1.591 114.160 115.700 0.085 0.000 2.383 190 S HA -0.145 4.324 4.470 -0.002 0.000 0.227 190 S C 1.817 176.771 174.600 0.590 0.000 1.026 190 S CA 1.451 59.688 58.200 0.061 0.000 0.981 190 S CB -0.741 62.466 63.200 0.012 0.000 0.818 190 S HN 0.554 nan 8.310 nan 0.000 0.472 191 F N 2.581 122.783 119.950 0.420 0.000 2.102 191 F HA 0.068 4.594 4.527 -0.001 0.000 0.298 191 F C 1.973 178.000 175.800 0.377 0.000 1.105 191 F CA 1.087 59.301 58.000 0.357 0.000 1.239 191 F CB -0.461 38.742 39.000 0.338 0.000 0.991 191 F HN 0.129 nan 8.300 nan 0.000 0.474 192 L N -0.083 121.337 121.223 0.327 0.000 2.046 192 L HA -0.260 4.079 4.340 -0.002 0.000 0.208 192 L C 1.992 179.043 176.870 0.302 0.000 1.077 192 L CA 1.874 56.837 54.840 0.205 0.000 0.747 192 L CB -0.899 41.268 42.059 0.179 0.000 0.896 192 L HN 0.180 nan 8.230 nan 0.000 0.432 193 N N -0.412 118.460 118.700 0.286 0.000 2.166 193 N HA -0.225 4.514 4.740 -0.002 0.000 0.186 193 N C 1.637 177.383 175.510 0.393 0.000 1.019 193 N CA 1.113 54.359 53.050 0.326 0.000 0.856 193 N CB -0.252 38.440 38.487 0.341 0.000 0.993 193 N HN 0.161 nan 8.380 nan 0.000 0.426 194 F N 1.584 121.722 119.950 0.314 0.000 2.095 194 F HA -0.126 4.400 4.527 -0.002 0.000 0.298 194 F C 1.971 177.703 175.800 -0.114 0.000 1.104 194 F CA 0.914 58.925 58.000 0.017 0.000 1.232 194 F CB -0.674 38.434 39.000 0.179 0.000 0.987 194 F HN 0.019 nan 8.300 nan 0.000 0.475 195 L N -0.192 120.898 121.223 -0.221 0.000 2.042 195 L HA -0.211 4.128 4.340 -0.002 0.000 0.210 195 L C 2.118 178.704 176.870 -0.474 0.000 1.076 195 L CA 1.966 56.541 54.840 -0.442 0.000 0.749 195 L CB -1.371 40.339 42.059 -0.581 0.000 0.893 195 L HN 0.153 nan 8.230 nan 0.000 0.432 196 F N -0.229 119.574 119.950 -0.244 0.000 2.186 196 F HA -0.157 4.369 4.527 -0.002 0.000 0.299 196 F C 2.364 178.036 175.800 -0.213 0.000 1.090 196 F CA 1.298 59.190 58.000 -0.180 0.000 1.307 196 F CB -0.410 38.534 39.000 -0.092 0.000 1.019 196 F HN 0.036 nan 8.300 nan 0.000 0.489 197 K N 0.357 120.692 120.400 -0.109 0.000 2.057 197 K HA -0.098 4.221 4.320 -0.002 0.000 0.207 197 K C 2.072 178.373 176.600 -0.499 0.000 1.049 197 K CA 0.972 57.150 56.287 -0.182 0.000 0.931 197 K CB -0.830 31.550 32.500 -0.200 0.000 0.714 197 K HN 0.074 nan 8.250 nan 0.000 0.440 198 V N 0.705 120.091 119.914 -0.881 0.000 2.358 198 V HA -0.229 3.890 4.120 -0.002 0.000 0.246 198 V C 2.254 177.990 176.094 -0.597 0.000 1.047 198 V CA 1.707 63.293 62.300 -1.189 0.000 1.035 198 V CB -0.386 30.856 31.823 -0.968 0.000 0.658 198 V HN 0.275 nan 8.190 nan 0.000 0.452 199 R N -0.011 120.243 120.500 -0.410 0.000 2.080 199 R HA -0.203 4.136 4.340 -0.002 0.000 0.236 199 R C 2.362 178.569 176.300 -0.156 0.000 1.137 199 R CA 1.897 57.839 56.100 -0.263 0.000 0.943 199 R CB -0.414 29.719 30.300 -0.277 0.000 0.846 199 R HN 0.576 nan 8.270 nan 0.000 0.431 200 E N 0.379 120.516 120.200 -0.106 0.000 2.171 200 E HA -0.207 4.142 4.350 -0.002 0.000 0.197 200 E C 1.975 178.571 176.600 -0.006 0.000 0.997 200 E CA 1.756 58.146 56.400 -0.016 0.000 0.810 200 E CB -0.034 29.689 29.700 0.037 0.000 0.738 200 E HN 0.373 nan 8.360 nan 0.000 0.467 201 S N -1.084 114.587 115.700 -0.048 0.000 2.481 201 S HA 0.006 4.475 4.470 -0.002 0.000 0.231 201 S C 1.700 176.318 174.600 0.029 0.000 0.996 201 S CA 0.691 58.916 58.200 0.042 0.000 0.942 201 S CB 0.222 63.500 63.200 0.130 0.000 0.768 201 S HN 0.415 nan 8.310 nan 0.000 0.520 202 G N 0.356 109.149 108.800 -0.010 0.000 2.157 202 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.248 202 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.248 202 G C 0.877 175.823 174.900 0.076 0.000 0.979 202 G CA 0.446 45.576 45.100 0.050 0.000 0.650 202 G HN 0.584 nan 8.290 nan 0.000 0.529 203 S N -0.400 115.277 115.700 -0.039 0.000 2.447 203 S HA 0.118 4.587 4.470 -0.002 0.000 0.233 203 S C 2.057 176.631 174.600 -0.045 0.000 1.006 203 S CA 1.151 59.313 58.200 -0.064 0.000 0.957 203 S CB -0.068 63.086 63.200 -0.076 0.000 0.773 203 S HN 0.491 nan 8.310 nan 0.000 0.507 204 L N 1.096 122.273 121.223 -0.076 0.000 2.592 204 L HA 0.179 4.518 4.340 -0.002 0.000 0.227 204 L C 0.324 177.128 176.870 -0.110 0.000 1.127 204 L CA -0.063 54.709 54.840 -0.113 0.000 0.884 204 L CB 0.014 41.988 42.059 -0.142 0.000 1.065 204 L HN 0.095 nan 8.230 nan 0.000 0.457 205 S N 0.748 116.425 115.700 -0.038 0.000 2.601 205 S HA 0.156 4.625 4.470 -0.002 0.000 0.271 205 S C -1.245 173.315 174.600 -0.068 0.000 1.305 205 S CA -1.034 57.136 58.200 -0.050 0.000 1.022 205 S CB 0.980 64.167 63.200 -0.022 0.000 0.940 205 S HN 0.038 nan 8.310 nan 0.000 0.525 206 P HA -0.188 nan 4.420 nan 0.000 0.219 206 P C 0.976 178.190 177.300 -0.143 0.000 1.146 206 P CA 1.065 64.097 63.100 -0.113 0.000 0.808 206 P CB 0.036 31.674 31.700 -0.104 0.000 0.779 207 E N -0.636 119.431 120.200 -0.222 0.000 2.516 207 E HA -0.115 4.234 4.350 -0.002 0.000 0.199 207 E C 0.130 176.428 176.600 -0.504 0.000 1.069 207 E CA 0.680 56.871 56.400 -0.347 0.000 0.876 207 E CB -0.621 28.832 29.700 -0.412 0.000 0.843 207 E HN 0.419 nan 8.360 nan 0.000 0.530 208 H N -0.495 118.530 119.070 -0.075 0.000 2.894 208 H HA 0.480 5.035 4.556 -0.002 0.000 0.368 208 H C 0.432 175.704 175.328 -0.092 0.000 1.181 208 H CA -0.382 55.618 56.048 -0.080 0.000 1.146 208 H CB 1.412 31.133 29.762 -0.070 0.000 1.839 208 H HN 0.113 nan 8.280 nan 0.000 0.557 209 G N 1.088 109.916 108.800 0.046 0.000 2.716 209 G HA2 0.147 4.106 3.960 -0.002 0.000 0.251 209 G HA3 0.147 4.106 3.960 -0.002 0.000 0.251 209 G C -2.226 172.648 174.900 -0.043 0.000 1.224 209 G CA -0.735 44.348 45.100 -0.029 0.000 0.891 209 G HN 0.346 nan 8.290 nan 0.000 0.561 210 P HA 0.119 nan 4.420 nan 0.000 0.271 210 P C 0.144 177.402 177.300 -0.070 0.000 1.218 210 P CA -0.239 62.803 63.100 -0.097 0.000 0.780 210 P CB 1.329 32.967 31.700 -0.105 0.000 0.901 211 V N 3.666 123.547 119.914 -0.054 0.000 2.811 211 V HA 0.032 4.151 4.120 -0.002 0.000 0.302 211 V C -0.060 176.042 176.094 0.012 0.000 1.063 211 V CA -0.107 62.189 62.300 -0.007 0.000 1.088 211 V CB 1.054 32.898 31.823 0.036 0.000 0.982 211 V HN 0.220 nan 8.190 nan 0.000 0.485 212 V N 7.408 127.313 119.914 -0.015 0.000 2.364 212 V HA 0.383 4.502 4.120 -0.002 0.000 0.272 212 V C -0.053 176.056 176.094 0.024 0.000 1.036 212 V CA -0.299 61.980 62.300 -0.036 0.000 0.880 212 V CB 1.249 32.969 31.823 -0.172 0.000 0.991 212 V HN 0.656 nan 8.190 nan 0.000 0.460 213 V N 5.416 125.350 119.914 0.033 0.000 2.581 213 V HA 0.752 4.871 4.120 -0.002 0.000 0.303 213 V C -0.446 175.672 176.094 0.040 0.000 1.041 213 V CA -0.553 61.726 62.300 -0.034 0.000 0.907 213 V CB 1.797 33.598 31.823 -0.036 0.000 0.994 213 V HN 1.184 nan 8.190 nan 0.000 0.442 214 H N 1.480 120.521 119.070 -0.047 0.000 3.037 214 H HA 0.770 5.325 4.556 -0.002 0.000 0.336 214 H C -0.410 174.877 175.328 -0.068 0.000 1.323 214 H CA -0.254 55.769 56.048 -0.042 0.000 1.159 214 H CB 1.087 30.835 29.762 -0.024 0.000 1.882 214 H HN 0.763 nan 8.280 nan 0.000 0.535 215 C N -0.129 119.250 119.300 0.131 0.000 3.805 215 C HA 0.651 5.110 4.460 -0.002 0.000 0.111 215 C C 1.809 176.913 174.990 0.189 0.000 2.736 215 C CA 0.454 59.502 59.018 0.050 0.000 1.638 215 C CB 0.862 28.529 27.740 -0.122 0.000 3.111 215 C HN 0.792 nan 8.230 nan 0.000 0.434 216 S N 0.321 116.082 115.700 0.102 0.000 2.433 216 S HA 0.304 4.773 4.470 -0.002 0.000 0.216 216 S C 1.877 176.624 174.600 0.245 0.000 1.031 216 S CA 1.125 59.424 58.200 0.165 0.000 0.931 216 S CB -0.648 62.673 63.200 0.201 0.000 0.875 216 S HN 0.995 nan 8.310 nan 0.000 0.553 217 A N -0.130 122.844 122.820 0.255 0.000 2.178 217 A HA 0.478 4.797 4.320 -0.002 0.000 0.211 217 A C 1.529 179.184 177.584 0.118 0.000 1.157 217 A CA 0.945 53.141 52.037 0.265 0.000 0.780 217 A CB -0.931 18.105 19.000 0.060 0.000 0.828 217 A HN 1.370 nan 8.150 nan 0.000 0.476 218 G N -0.145 108.701 108.800 0.077 0.000 2.221 218 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.265 218 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.265 218 G C 0.619 175.534 174.900 0.024 0.000 1.041 218 G CA 0.948 46.080 45.100 0.053 0.000 0.807 218 G HN 1.407 nan 8.290 nan 0.000 0.502 219 I N -5.288 115.286 120.570 0.006 0.000 4.738 219 I HA 0.420 4.589 4.170 -0.002 0.000 0.315 219 I C 1.892 178.011 176.117 0.003 0.000 1.214 219 I CA 0.858 62.164 61.300 0.010 0.000 1.337 219 I CB -0.409 37.599 38.000 0.013 0.000 1.433 219 I HN 0.065 nan 8.210 nan 0.000 0.472 220 G N 2.051 110.829 108.800 -0.037 0.000 2.605 220 G HA2 -0.050 3.909 3.960 -0.002 0.000 0.215 220 G HA3 -0.050 3.909 3.960 -0.002 0.000 0.215 220 G C 1.638 176.475 174.900 -0.105 0.000 1.279 220 G CA 0.722 45.787 45.100 -0.059 0.000 0.831 220 G HN 0.245 nan 8.290 nan 0.000 0.560 221 R N 0.350 120.699 120.500 -0.252 0.000 2.075 221 R HA 0.018 4.357 4.340 -0.002 0.000 0.232 221 R C 2.968 179.186 176.300 -0.137 0.000 1.126 221 R CA 1.315 57.163 56.100 -0.419 0.000 0.963 221 R CB -0.410 29.387 30.300 -0.837 0.000 0.858 221 R HN 0.285 nan 8.270 nan 0.000 0.435 222 S N 0.332 115.980 115.700 -0.087 0.000 2.399 222 S HA -0.097 4.372 4.470 -0.002 0.000 0.231 222 S C 1.982 176.625 174.600 0.072 0.000 1.022 222 S CA 1.221 59.425 58.200 0.006 0.000 0.983 222 S CB -0.323 62.870 63.200 -0.012 0.000 0.803 222 S HN 0.613 nan 8.310 nan 0.000 0.480 223 G N 1.726 110.552 108.800 0.044 0.000 2.414 223 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.215 223 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.215 223 G C 1.472 176.435 174.900 0.105 0.000 1.188 223 G CA 1.458 46.595 45.100 0.062 0.000 0.783 223 G HN 0.477 nan 8.290 nan 0.000 0.537 224 T N 0.939 115.582 114.554 0.148 0.000 2.653 224 T HA -0.221 4.128 4.350 -0.002 0.000 0.268 224 T C 1.942 176.867 174.700 0.375 0.000 1.035 224 T CA 1.461 63.708 62.100 0.245 0.000 1.154 224 T CB -0.356 68.659 68.868 0.246 0.000 0.862 224 T HN 0.239 nan 8.240 nan 0.000 0.441 225 F N 1.262 121.403 119.950 0.317 0.000 2.102 225 F HA -0.164 4.362 4.527 -0.002 0.000 0.298 225 F C 2.472 178.244 175.800 -0.047 0.000 1.105 225 F CA 0.935 59.088 58.000 0.254 0.000 1.239 225 F CB -0.637 38.445 39.000 0.136 0.000 0.991 225 F HN 0.178 nan 8.300 nan 0.000 0.474 226 C N -0.046 119.183 119.300 -0.118 0.000 2.457 226 C HA -0.071 4.388 4.460 -0.002 0.000 0.278 226 C C 2.624 177.374 174.990 -0.401 0.000 1.309 226 C CA 0.614 59.273 59.018 -0.598 0.000 1.735 226 C CB -1.402 25.853 27.740 -0.808 0.000 1.992 226 C HN 0.632 nan 8.230 nan 0.000 0.493 227 L N 2.097 123.225 121.223 -0.157 0.000 2.046 227 L HA -0.012 4.327 4.340 -0.002 0.000 0.208 227 L C 2.551 179.378 176.870 -0.071 0.000 1.077 227 L CA 2.362 57.165 54.840 -0.061 0.000 0.747 227 L CB -0.927 41.154 42.059 0.037 0.000 0.896 227 L HN 0.249 nan 8.230 nan 0.000 0.432 228 A N -0.757 122.021 122.820 -0.070 0.000 1.873 228 A HA -0.250 4.069 4.320 -0.002 0.000 0.215 228 A C 2.074 179.550 177.584 -0.180 0.000 1.186 228 A CA 1.723 53.709 52.037 -0.085 0.000 0.616 228 A CB -1.040 17.962 19.000 0.003 0.000 0.823 228 A HN 0.578 nan 8.150 nan 0.000 0.442 229 D N -0.927 119.286 120.400 -0.312 0.000 2.092 229 D HA -0.138 4.501 4.640 -0.002 0.000 0.193 229 D C 1.961 178.179 176.300 -0.135 0.000 0.994 229 D CA 2.211 56.022 54.000 -0.314 0.000 0.828 229 D CB -0.366 40.206 40.800 -0.381 0.000 0.963 229 D HN 0.312 nan 8.370 nan 0.000 0.450 230 T N -0.813 113.714 114.554 -0.046 0.000 2.652 230 T HA -0.199 4.150 4.350 -0.002 0.000 0.267 230 T C 2.225 176.912 174.700 -0.021 0.000 1.039 230 T CA 1.460 63.574 62.100 0.022 0.000 1.153 230 T CB -0.775 68.137 68.868 0.073 0.000 0.863 230 T HN 0.305 nan 8.240 nan 0.000 0.428 231 C N 0.845 120.121 119.300 -0.040 0.000 2.398 231 C HA -0.028 4.431 4.460 -0.002 0.000 0.276 231 C C 2.720 177.685 174.990 -0.043 0.000 1.222 231 C CA 0.570 59.564 59.018 -0.041 0.000 1.746 231 C CB -1.400 26.305 27.740 -0.058 0.000 2.039 231 C HN 0.528 nan 8.230 nan 0.000 0.470 232 L N -0.292 120.895 121.223 -0.060 0.000 2.083 232 L HA -0.150 4.189 4.340 -0.002 0.000 0.209 232 L C 2.500 179.348 176.870 -0.036 0.000 1.083 232 L CA 0.884 55.698 54.840 -0.043 0.000 0.752 232 L CB -0.605 41.414 42.059 -0.068 0.000 0.899 232 L HN 0.315 nan 8.230 nan 0.000 0.433 233 L N -0.309 120.880 121.223 -0.056 0.000 2.046 233 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 233 L C 2.319 179.174 176.870 -0.025 0.000 1.077 233 L CA 1.675 56.488 54.840 -0.046 0.000 0.747 233 L CB -0.414 41.612 42.059 -0.054 0.000 0.896 233 L HN 0.105 nan 8.230 nan 0.000 0.432 234 L N -1.572 119.640 121.223 -0.019 0.000 2.017 234 L HA -0.278 4.061 4.340 -0.002 0.000 0.208 234 L C 2.538 179.402 176.870 -0.009 0.000 1.073 234 L CA 1.713 56.547 54.840 -0.010 0.000 0.745 234 L CB -0.448 41.608 42.059 -0.005 0.000 0.894 234 L HN 0.305 nan 8.230 nan 0.000 0.432 235 M N -0.811 118.783 119.600 -0.010 0.000 2.267 235 M HA -0.237 4.242 4.480 -0.002 0.000 0.263 235 M C 1.467 177.767 176.300 -0.002 0.000 1.063 235 M CA 1.398 56.695 55.300 -0.005 0.000 1.090 235 M CB -0.414 32.184 32.600 -0.003 0.000 1.392 235 M HN 0.155 nan 8.290 nan 0.000 0.422 236 D N 0.094 120.492 120.400 -0.003 0.000 2.289 236 D HA -0.033 4.606 4.640 -0.002 0.000 0.207 236 D C 1.830 178.126 176.300 -0.006 0.000 0.966 236 D CA 0.920 54.919 54.000 -0.001 0.000 0.868 236 D CB 0.287 41.086 40.800 -0.000 0.000 0.943 236 D HN 0.230 nan 8.370 nan 0.000 0.514 237 K N -0.244 120.150 120.400 -0.009 0.000 2.057 237 K HA 0.129 4.447 4.320 -0.002 0.000 0.209 237 K C 0.520 177.116 176.600 -0.007 0.000 1.028 237 K CA 0.047 56.328 56.287 -0.010 0.000 0.950 237 K CB 0.277 32.770 32.500 -0.012 0.000 0.784 237 K HN -0.070 nan 8.250 nan 0.000 0.448 238 R N 1.260 121.757 120.500 -0.005 0.000 2.890 238 R HA -0.100 4.239 4.340 -0.002 0.000 0.271 238 R C 1.187 177.485 176.300 -0.003 0.000 0.983 238 R CA 0.621 56.719 56.100 -0.003 0.000 1.145 238 R CB 0.075 30.375 30.300 -0.001 0.000 1.050 238 R HN 0.241 nan 8.270 nan 0.000 0.465 239 K N 0.245 120.644 120.400 -0.002 0.000 2.262 239 K HA -0.048 4.271 4.320 -0.002 0.000 0.200 239 K C 0.183 176.782 176.600 -0.001 0.000 1.049 239 K CA 0.635 56.921 56.287 -0.002 0.000 0.979 239 K CB 0.162 32.661 32.500 -0.002 0.000 0.773 239 K HN 0.450 nan 8.250 nan 0.000 0.474 240 D N 1.708 122.108 120.400 0.000 0.000 2.485 240 D HA 0.106 4.745 4.640 -0.002 0.000 0.256 240 D C -1.783 174.518 176.300 0.002 0.000 1.141 240 D CA -2.652 51.349 54.000 0.002 0.000 0.942 240 D CB 1.128 41.930 40.800 0.003 0.000 1.003 240 D HN -0.130 nan 8.370 nan 0.000 0.507 241 P HA -0.173 nan 4.420 nan 0.000 0.218 241 P C 0.978 178.278 177.300 -0.000 0.000 1.146 241 P CA 0.782 63.882 63.100 -0.000 0.000 0.813 241 P CB 0.031 31.731 31.700 0.000 0.000 0.778 242 S N -0.750 114.952 115.700 0.003 0.000 2.660 242 S HA 0.011 4.480 4.470 -0.002 0.000 0.223 242 S C 1.552 176.157 174.600 0.007 0.000 0.963 242 S CA 0.497 58.700 58.200 0.006 0.000 0.932 242 S CB -1.166 62.041 63.200 0.011 0.000 0.775 242 S HN 0.261 nan 8.310 nan 0.000 0.531 243 S N -0.013 115.690 115.700 0.005 0.000 2.597 243 S HA 0.307 4.776 4.470 -0.002 0.000 0.224 243 S C 0.154 174.757 174.600 0.005 0.000 0.955 243 S CA -0.505 57.700 58.200 0.007 0.000 0.933 243 S CB -0.122 63.082 63.200 0.007 0.000 0.788 243 S HN 0.249 nan 8.310 nan 0.000 0.488 244 V N 3.045 122.958 119.914 -0.002 0.000 2.368 244 V HA 0.319 4.438 4.120 -0.002 0.000 0.266 244 V C -0.376 175.708 176.094 -0.016 0.000 1.045 244 V CA -0.522 61.772 62.300 -0.009 0.000 0.899 244 V CB 0.774 32.586 31.823 -0.019 0.000 1.006 244 V HN 0.380 nan 8.190 nan 0.000 0.470 245 D N 4.091 124.490 120.400 -0.002 0.000 2.396 245 D HA 0.193 4.832 4.640 -0.002 0.000 0.225 245 D C 0.986 177.285 176.300 -0.002 0.000 1.121 245 D CA -0.291 53.711 54.000 0.003 0.000 0.853 245 D CB 1.070 41.886 40.800 0.028 0.000 1.043 245 D HN 0.496 nan 8.370 nan 0.000 0.500 246 I N 3.707 124.241 120.570 -0.059 0.000 2.264 246 I HA -0.273 3.896 4.170 -0.002 0.000 0.248 246 I C 1.490 177.643 176.117 0.059 0.000 1.111 246 I CA 1.273 62.536 61.300 -0.062 0.000 1.382 246 I CB 0.220 38.049 38.000 -0.284 0.000 1.060 246 I HN 0.297 nan 8.210 nan 0.000 0.418 247 K N 0.686 121.158 120.400 0.120 0.000 2.097 247 K HA -0.228 4.091 4.320 -0.002 0.000 0.206 247 K C 2.233 178.901 176.600 0.112 0.000 1.049 247 K CA 1.534 57.921 56.287 0.166 0.000 0.933 247 K CB -0.230 32.375 32.500 0.175 0.000 0.717 247 K HN 0.326 nan 8.250 nan 0.000 0.442 248 K N 1.068 121.517 120.400 0.083 0.000 2.025 248 K HA -0.111 4.208 4.320 -0.002 0.000 0.207 248 K C 1.978 178.626 176.600 0.080 0.000 1.049 248 K CA 1.162 57.491 56.287 0.070 0.000 0.933 248 K CB 0.080 32.612 32.500 0.054 0.000 0.714 248 K HN -0.062 nan 8.250 nan 0.000 0.438 249 V N 1.827 121.785 119.914 0.073 0.000 2.407 249 V HA -0.238 3.881 4.120 -0.002 0.000 0.248 249 V C 2.271 178.430 176.094 0.109 0.000 1.055 249 V CA 1.329 63.678 62.300 0.083 0.000 1.049 249 V CB -0.470 31.385 31.823 0.054 0.000 0.662 249 V HN 0.353 nan 8.190 nan 0.000 0.455 250 L N -0.251 121.041 121.223 0.115 0.000 2.083 250 L HA -0.093 4.246 4.340 -0.002 0.000 0.209 250 L C 2.141 179.097 176.870 0.145 0.000 1.083 250 L CA 1.795 56.718 54.840 0.138 0.000 0.752 250 L CB -0.585 41.574 42.059 0.166 0.000 0.899 250 L HN 0.201 nan 8.230 nan 0.000 0.433 251 L N -0.626 120.671 121.223 0.123 0.000 2.141 251 L HA -0.160 4.179 4.340 -0.002 0.000 0.209 251 L C 2.543 179.490 176.870 0.127 0.000 1.094 251 L CA 1.195 56.099 54.840 0.106 0.000 0.763 251 L CB -0.458 41.643 42.059 0.071 0.000 0.908 251 L HN 0.334 nan 8.230 nan 0.000 0.437 252 E N 0.584 120.873 120.200 0.149 0.000 2.077 252 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 252 E C 2.200 179.002 176.600 0.336 0.000 0.989 252 E CA 1.582 58.103 56.400 0.202 0.000 0.800 252 E CB -0.112 29.709 29.700 0.201 0.000 0.746 252 E HN 0.341 nan 8.360 nan 0.000 0.452 253 M N -0.369 119.422 119.600 0.317 0.000 2.175 253 M HA -0.039 4.440 4.480 -0.002 0.000 0.264 253 M C 2.034 178.582 176.300 0.414 0.000 1.063 253 M CA 1.196 56.742 55.300 0.409 0.000 1.119 253 M CB -0.147 32.593 32.600 0.233 0.000 1.377 253 M HN -0.029 nan 8.290 nan 0.000 0.415 254 R N 0.478 121.147 120.500 0.281 0.000 2.339 254 R HA -0.041 4.298 4.340 -0.002 0.000 0.199 254 R C 1.477 177.975 176.300 0.331 0.000 1.018 254 R CA 0.559 56.828 56.100 0.282 0.000 1.036 254 R CB -0.104 30.311 30.300 0.193 0.000 0.899 254 R HN 0.423 nan 8.270 nan 0.000 0.473 255 K N -0.733 119.793 120.400 0.211 0.000 2.361 255 K HA 0.021 4.340 4.320 -0.002 0.000 0.196 255 K C 0.790 177.442 176.600 0.087 0.000 1.039 255 K CA 0.770 57.108 56.287 0.085 0.000 1.001 255 K CB 0.313 32.627 32.500 -0.310 0.000 0.795 255 K HN 0.095 nan 8.250 nan 0.000 0.495 256 F N 0.110 120.357 119.950 0.495 0.000 2.622 256 F HA 0.240 4.766 4.527 -0.002 0.000 0.288 256 F C 0.716 176.721 175.800 0.340 0.000 1.120 256 F CA -0.209 58.025 58.000 0.390 0.000 1.423 256 F CB 0.603 39.733 39.000 0.216 0.000 1.127 256 F HN -0.235 nan 8.300 nan 0.000 0.588 257 R N 0.875 121.639 120.500 0.440 0.000 2.561 257 R HA 0.406 4.745 4.340 -0.002 0.000 0.266 257 R C -0.904 175.416 176.300 0.034 0.000 1.091 257 R CA -0.737 55.369 56.100 0.010 0.000 0.927 257 R CB 1.473 31.788 30.300 0.025 0.000 1.240 257 R HN 0.104 nan 8.270 nan 0.000 0.449 258 M N 1.868 121.304 119.600 -0.273 0.000 2.245 258 M HA 0.362 4.841 4.480 -0.002 0.000 0.330 258 M C 0.967 177.289 176.300 0.036 0.000 1.098 258 M CA 1.130 56.420 55.300 -0.017 0.000 1.172 258 M CB 0.681 33.224 32.600 -0.095 0.000 1.467 258 M HN 0.786 nan 8.290 nan 0.000 0.454 259 G N 2.540 111.396 108.800 0.094 0.000 2.296 259 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.282 259 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.282 259 G C -0.078 174.892 174.900 0.116 0.000 1.014 259 G CA 0.216 45.380 45.100 0.106 0.000 0.812 259 G HN 0.793 nan 8.290 nan 0.000 0.508 260 L N 0.462 121.758 121.223 0.122 0.000 2.534 260 L HA 0.261 4.600 4.340 -0.002 0.000 0.271 260 L C 0.979 177.945 176.870 0.160 0.000 1.178 260 L CA -0.291 54.619 54.840 0.117 0.000 0.907 260 L CB 0.129 42.261 42.059 0.121 0.000 1.164 260 L HN 0.276 nan 8.230 nan 0.000 0.482 261 I N 3.206 123.857 120.570 0.136 0.000 7.137 261 I HA -0.194 3.975 4.170 -0.002 0.000 0.126 261 I C 0.883 177.121 176.117 0.201 0.000 1.835 261 I CA 0.214 61.611 61.300 0.163 0.000 2.037 261 I CB -0.789 37.358 38.000 0.245 0.000 3.601 261 I HN 0.861 nan 8.210 nan 0.000 0.169 262 Q N 1.906 121.747 119.800 0.068 0.000 2.389 262 Q HA 0.072 4.411 4.340 -0.002 0.000 0.204 262 Q C 1.175 177.052 176.000 -0.205 0.000 0.944 262 Q CA 1.505 57.337 55.803 0.047 0.000 0.908 262 Q CB 0.685 29.421 28.738 -0.004 0.000 1.002 262 Q HN 0.893 nan 8.270 nan 0.000 0.493 263 T N -5.939 108.334 114.554 -0.468 0.000 2.841 263 T HA 0.648 4.997 4.350 -0.002 0.000 0.296 263 T C 0.718 174.921 174.700 -0.829 0.000 1.166 263 T CA -0.232 61.435 62.100 -0.722 0.000 1.007 263 T CB 1.410 70.107 68.868 -0.285 0.000 1.253 263 T HN -0.124 nan 8.240 nan 0.000 0.511 264 A N 0.464 122.921 122.820 -0.605 0.000 1.969 264 A HA 0.036 4.355 4.320 -0.002 0.000 0.218 264 A C 1.781 179.237 177.584 -0.214 0.000 1.169 264 A CA 1.733 53.631 52.037 -0.230 0.000 0.635 264 A CB -1.119 17.884 19.000 0.006 0.000 0.810 264 A HN 0.864 nan 8.150 nan 0.000 0.445 265 D N -0.395 119.881 120.400 -0.206 0.000 2.097 265 D HA -0.150 4.489 4.640 -0.002 0.000 0.195 265 D C 2.160 178.390 176.300 -0.118 0.000 0.989 265 D CA 1.467 55.356 54.000 -0.185 0.000 0.827 265 D CB -0.402 40.327 40.800 -0.119 0.000 0.966 265 D HN 0.569 nan 8.370 nan 0.000 0.456 266 Q N -0.458 119.302 119.800 -0.066 0.000 2.096 266 Q HA -0.142 4.197 4.340 -0.002 0.000 0.204 266 Q C 2.113 178.182 176.000 0.115 0.000 0.982 266 Q CA 0.657 56.498 55.803 0.065 0.000 0.850 266 Q CB -0.123 28.640 28.738 0.042 0.000 0.901 266 Q HN 0.182 nan 8.270 nan 0.000 0.422 267 L N 0.781 122.030 121.223 0.043 0.000 2.046 267 L HA -0.184 4.155 4.340 -0.002 0.000 0.208 267 L C 2.296 179.192 176.870 0.043 0.000 1.077 267 L CA 1.812 56.758 54.840 0.176 0.000 0.747 267 L CB -0.445 41.786 42.059 0.286 0.000 0.896 267 L HN 0.047 nan 8.230 nan 0.000 0.432 268 R N -1.569 118.673 120.500 -0.431 0.000 2.081 268 R HA -0.238 4.101 4.340 -0.002 0.000 0.235 268 R C 2.349 178.557 176.300 -0.154 0.000 1.131 268 R CA 1.855 57.385 56.100 -0.950 0.000 0.960 268 R CB -0.607 28.872 30.300 -1.369 0.000 0.856 268 R HN 0.400 nan 8.270 nan 0.000 0.436 269 F N 1.223 121.070 119.950 -0.170 0.000 2.161 269 F HA -0.173 4.353 4.527 -0.002 0.000 0.300 269 F C 2.140 177.955 175.800 0.024 0.000 1.089 269 F CA 1.813 59.763 58.000 -0.084 0.000 1.282 269 F CB -0.270 38.653 39.000 -0.128 0.000 1.010 269 F HN -0.011 nan 8.300 nan 0.000 0.485 270 S N -0.584 115.176 115.700 0.101 0.000 2.368 270 S HA -0.217 4.252 4.470 -0.002 0.000 0.225 270 S C 1.771 176.412 174.600 0.069 0.000 1.030 270 S CA 1.386 59.638 58.200 0.087 0.000 0.999 270 S CB -0.723 62.620 63.200 0.238 0.000 0.844 270 S HN 0.435 nan 8.310 nan 0.000 0.459 271 Y N 1.510 121.816 120.300 0.009 0.000 2.114 271 Y HA -0.090 4.460 4.550 -0.001 0.000 0.284 271 Y C 2.165 177.949 175.900 -0.194 0.000 1.143 271 Y CA 0.598 58.730 58.100 0.054 0.000 1.135 271 Y CB -0.922 37.786 38.460 0.413 0.000 0.980 271 Y HN 0.116 nan 8.280 nan 0.000 0.499 272 L N -0.428 120.699 121.223 -0.161 0.000 2.013 272 L HA -0.275 4.064 4.340 -0.002 0.000 0.212 272 L C 2.614 179.289 176.870 -0.325 0.000 1.073 272 L CA 1.986 56.609 54.840 -0.362 0.000 0.753 272 L CB -1.311 40.532 42.059 -0.360 0.000 0.890 272 L HN 0.210 nan 8.230 nan 0.000 0.432 273 A N -0.806 121.757 122.820 -0.428 0.000 1.865 273 A HA -0.179 4.140 4.320 -0.002 0.000 0.217 273 A C 2.349 179.863 177.584 -0.117 0.000 1.191 273 A CA 2.220 54.087 52.037 -0.283 0.000 0.623 273 A CB -1.071 17.771 19.000 -0.264 0.000 0.826 273 A HN 0.206 nan 8.150 nan 0.000 0.444 274 V N 0.217 120.065 119.914 -0.110 0.000 2.295 274 V HA -0.270 3.849 4.120 -0.002 0.000 0.246 274 V C 2.443 178.498 176.094 -0.065 0.000 1.049 274 V CA 2.012 64.266 62.300 -0.076 0.000 1.024 274 V CB -0.801 30.959 31.823 -0.107 0.000 0.648 274 V HN 0.560 nan 8.190 nan 0.000 0.447 275 I N -0.008 120.502 120.570 -0.101 0.000 2.127 275 I HA -0.265 3.904 4.170 -0.002 0.000 0.241 275 I C 2.674 178.753 176.117 -0.064 0.000 1.075 275 I CA 1.928 63.173 61.300 -0.092 0.000 1.334 275 I CB -0.357 37.546 38.000 -0.163 0.000 1.040 275 I HN 0.322 nan 8.210 nan 0.000 0.405 276 E N 1.147 121.294 120.200 -0.088 0.000 2.110 276 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 276 E C 2.109 178.718 176.600 0.015 0.000 0.988 276 E CA 1.429 57.800 56.400 -0.048 0.000 0.804 276 E CB -0.451 29.202 29.700 -0.078 0.000 0.745 276 E HN 0.436 nan 8.360 nan 0.000 0.458 277 G N -0.232 108.586 108.800 0.029 0.000 2.471 277 G HA2 -0.152 3.807 3.960 -0.002 0.000 0.219 277 G HA3 -0.152 3.807 3.960 -0.002 0.000 0.219 277 G C 1.581 176.581 174.900 0.167 0.000 1.125 277 G CA 0.769 45.942 45.100 0.121 0.000 0.775 277 G HN 0.401 nan 8.290 nan 0.000 0.548 278 A N 1.366 124.240 122.820 0.089 0.000 1.897 278 A HA 0.076 4.395 4.320 -0.002 0.000 0.215 278 A C 2.225 179.859 177.584 0.082 0.000 1.181 278 A CA 1.497 53.580 52.037 0.077 0.000 0.620 278 A CB -0.260 18.757 19.000 0.028 0.000 0.821 278 A HN 0.328 nan 8.150 nan 0.000 0.443 279 K N -1.690 118.754 120.400 0.074 0.000 2.360 279 K HA -0.131 4.188 4.320 -0.002 0.000 0.201 279 K C 1.434 178.090 176.600 0.092 0.000 1.046 279 K CA 1.428 57.753 56.287 0.062 0.000 0.940 279 K CB -0.228 32.304 32.500 0.054 0.000 0.748 279 K HN 0.592 nan 8.250 nan 0.000 0.465 280 F N 0.589 120.523 119.950 -0.027 0.000 2.480 280 F HA 0.172 4.698 4.527 -0.002 0.000 0.280 280 F C 1.867 177.643 175.800 -0.040 0.000 1.002 280 F CA -0.039 57.927 58.000 -0.058 0.000 1.325 280 F CB 0.078 39.012 39.000 -0.110 0.000 1.134 280 F HN -0.218 nan 8.300 nan 0.000 0.646 281 I N 0.305 121.030 120.570 0.258 0.000 2.916 281 I HA -0.220 3.949 4.170 -0.002 0.000 0.267 281 I C 1.750 177.891 176.117 0.040 0.000 1.263 281 I CA 0.769 62.191 61.300 0.203 0.000 1.471 281 I CB 0.038 38.238 38.000 0.334 0.000 1.089 281 I HN 0.310 nan 8.210 nan 0.000 0.468 282 M N 0.630 120.230 119.600 0.001 0.000 2.200 282 M HA 0.114 4.593 4.480 -0.002 0.000 0.265 282 M C 1.219 177.477 176.300 -0.070 0.000 1.066 282 M CA 1.417 56.703 55.300 -0.023 0.000 1.127 282 M CB -0.001 32.591 32.600 -0.014 0.000 1.379 282 M HN 0.276 nan 8.290 nan 0.000 0.420 283 G N -0.715 108.000 108.800 -0.142 0.000 2.321 283 G HA2 0.319 4.278 3.960 -0.002 0.000 0.177 283 G HA3 0.319 4.278 3.960 -0.002 0.000 0.177 283 G C -0.482 174.312 174.900 -0.176 0.000 1.072 283 G CA 0.117 45.115 45.100 -0.171 0.000 0.768 283 G HN 0.801 nan 8.290 nan 0.000 0.481 284 D N 0.000 120.267 120.400 -0.222 0.000 6.856 284 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 284 D CA 0.000 nan 54.000 nan 0.000 0.868 284 D CB 0.000 nan 40.800 nan 0.000 0.688 284 D HN 0.000 nan 8.370 nan 0.000 0.683