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 3eu0_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 VVHXSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI M 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 0.000 176.642 176.600 0.071 0.000 1.382 2 E CA 0.000 56.427 56.400 0.044 0.000 0.976 2 E CB 0.000 29.721 29.700 0.034 0.000 0.812 3 M N 0.067 119.708 119.600 0.069 0.000 2.521 3 M HA -0.066 4.411 4.480 -0.005 0.000 0.260 3 M C 1.326 177.750 176.300 0.206 0.000 1.068 3 M CA 1.936 57.307 55.300 0.119 0.000 1.060 3 M CB -0.307 32.329 32.600 0.060 0.000 1.398 3 M HN 0.539 nan 8.290 nan 0.000 0.473 4 E N 1.407 121.699 120.200 0.153 0.000 2.150 4 E HA -0.170 4.177 4.350 -0.005 0.000 0.193 4 E C 1.586 178.339 176.600 0.255 0.000 0.985 4 E CA 0.979 57.499 56.400 0.200 0.000 0.814 4 E CB 0.191 29.952 29.700 0.101 0.000 0.752 4 E HN 0.523 nan 8.360 nan 0.000 0.466 5 K N 0.839 121.338 120.400 0.167 0.000 2.002 5 K HA -0.209 4.108 4.320 -0.005 0.000 0.209 5 K C 2.095 178.774 176.600 0.131 0.000 1.048 5 K CA 1.563 57.926 56.287 0.127 0.000 0.930 5 K CB -0.627 31.922 32.500 0.081 0.000 0.714 5 K HN 0.309 nan 8.250 nan 0.000 0.438 6 E N 0.295 120.583 120.200 0.146 0.000 2.097 6 E HA -0.225 4.122 4.350 -0.005 0.000 0.196 6 E C 1.992 178.651 176.600 0.097 0.000 1.000 6 E CA 1.035 57.502 56.400 0.112 0.000 0.804 6 E CB -0.208 29.597 29.700 0.174 0.000 0.740 6 E HN 0.212 nan 8.360 nan 0.000 0.454 7 F N 1.957 121.979 119.950 0.122 0.000 2.043 7 F HA -0.206 4.319 4.527 -0.004 0.000 0.297 7 F C 2.054 177.897 175.800 0.072 0.000 1.121 7 F CA 2.216 60.306 58.000 0.150 0.000 1.199 7 F CB -0.249 38.934 39.000 0.304 0.000 0.968 7 F HN 0.036 nan 8.300 nan 0.000 0.478 8 E N -0.532 119.756 120.200 0.146 0.000 2.204 8 E HA -0.269 4.078 4.350 -0.005 0.000 0.195 8 E C 2.148 178.692 176.600 -0.094 0.000 0.990 8 E CA 1.076 57.486 56.400 0.017 0.000 0.821 8 E CB -0.398 29.380 29.700 0.129 0.000 0.750 8 E HN 0.565 nan 8.360 nan 0.000 0.477 9 Q N 0.789 120.529 119.800 -0.100 0.000 2.137 9 Q HA -0.121 4.216 4.340 -0.005 0.000 0.198 9 Q C 2.163 178.013 176.000 -0.250 0.000 0.960 9 Q CA 0.693 56.417 55.803 -0.132 0.000 0.847 9 Q CB 0.230 28.914 28.738 -0.089 0.000 0.915 9 Q HN 0.263 nan 8.270 nan 0.000 0.448 10 I N 1.562 121.878 120.570 -0.423 0.000 2.286 10 I HA -0.228 3.939 4.170 -0.005 0.000 0.248 10 I C 1.808 177.568 176.117 -0.594 0.000 1.115 10 I CA 1.217 62.091 61.300 -0.709 0.000 1.392 10 I CB -1.143 35.984 38.000 -1.455 0.000 1.065 10 I HN 0.161 nan 8.210 nan 0.000 0.418 11 D N 1.052 121.196 120.400 -0.427 0.000 2.097 11 D HA -0.192 4.445 4.640 -0.005 0.000 0.195 11 D C 2.220 178.451 176.300 -0.114 0.000 0.989 11 D CA 1.136 55.036 54.000 -0.167 0.000 0.827 11 D CB -0.100 40.597 40.800 -0.171 0.000 0.966 11 D HN 0.248 nan 8.370 nan 0.000 0.456 12 K N 0.219 120.545 120.400 -0.123 0.000 2.103 12 K HA -0.078 4.239 4.320 -0.005 0.000 0.207 12 K C 1.662 178.213 176.600 -0.081 0.000 1.048 12 K CA 1.312 57.552 56.287 -0.078 0.000 0.930 12 K CB 0.096 32.556 32.500 -0.067 0.000 0.716 12 K HN -0.019 nan 8.250 nan 0.000 0.444 13 S N -0.619 115.007 115.700 -0.124 0.000 2.528 13 S HA 0.108 4.575 4.470 -0.005 0.000 0.219 13 S C 0.994 175.533 174.600 -0.102 0.000 0.985 13 S CA 0.474 58.607 58.200 -0.112 0.000 0.914 13 S CB 0.586 63.702 63.200 -0.141 0.000 0.776 13 S HN 0.609 nan 8.310 nan 0.000 0.526 14 G N 2.446 111.181 108.800 -0.107 0.000 2.283 14 G HA2 -0.312 3.645 3.960 -0.005 0.000 0.280 14 G HA3 -0.312 3.645 3.960 -0.005 0.000 0.280 14 G C 0.531 175.403 174.900 -0.047 0.000 1.029 14 G CA 0.619 45.699 45.100 -0.034 0.000 0.840 14 G HN 0.794 nan 8.290 nan 0.000 0.505 15 S N -1.926 113.671 115.700 -0.171 0.000 2.685 15 S HA 0.228 4.695 4.470 -0.005 0.000 0.240 15 S C 1.421 175.936 174.600 -0.143 0.000 0.967 15 S CA 0.305 58.417 58.200 -0.146 0.000 1.009 15 S CB -0.282 62.811 63.200 -0.179 0.000 0.776 15 S HN 0.545 nan 8.310 nan 0.000 0.467 16 W N 1.969 123.230 121.300 -0.065 0.000 2.353 16 W HA -0.055 4.603 4.660 -0.002 0.000 0.319 16 W C 2.793 179.332 176.519 0.033 0.000 1.207 16 W CA 1.096 58.409 57.345 -0.052 0.000 1.291 16 W CB -0.634 28.775 29.460 -0.085 0.000 1.159 16 W HN 0.456 nan 8.180 nan 0.000 0.478 17 A N 0.386 123.381 122.820 0.291 0.000 1.997 17 A HA -0.207 4.110 4.320 -0.005 0.000 0.221 17 A C 1.977 179.684 177.584 0.205 0.000 1.172 17 A CA 2.592 54.773 52.037 0.241 0.000 0.645 17 A CB -1.269 17.824 19.000 0.155 0.000 0.813 17 A HN 0.279 nan 8.150 nan 0.000 0.454 18 A N -0.385 122.507 122.820 0.120 0.000 1.929 18 A HA 0.063 4.380 4.320 -0.005 0.000 0.216 18 A C 1.967 179.588 177.584 0.062 0.000 1.176 18 A CA 1.364 53.437 52.037 0.060 0.000 0.628 18 A CB -0.352 18.652 19.000 0.006 0.000 0.816 18 A HN 0.404 nan 8.150 nan 0.000 0.444 19 I N -1.423 119.188 120.570 0.069 0.000 2.252 19 I HA -0.185 3.982 4.170 -0.005 0.000 0.245 19 I C 2.382 178.605 176.117 0.176 0.000 1.102 19 I CA 1.363 62.705 61.300 0.070 0.000 1.385 19 I CB -1.589 36.404 38.000 -0.012 0.000 1.064 19 I HN 0.532 nan 8.210 nan 0.000 0.414 20 Y N 2.156 122.544 120.300 0.147 0.000 2.224 20 Y HA -0.288 4.259 4.550 -0.005 0.000 0.289 20 Y C 2.775 178.745 175.900 0.117 0.000 1.146 20 Y CA 2.032 60.228 58.100 0.160 0.000 1.182 20 Y CB -0.372 38.190 38.460 0.170 0.000 0.983 20 Y HN 0.154 nan 8.280 nan 0.000 0.524 21 Q N 0.715 120.508 119.800 -0.013 0.000 2.050 21 Q HA -0.198 4.139 4.340 -0.005 0.000 0.202 21 Q C 1.919 177.872 176.000 -0.079 0.000 0.980 21 Q CA 2.195 57.939 55.803 -0.099 0.000 0.840 21 Q CB -0.855 27.887 28.738 0.005 0.000 0.898 21 Q HN 0.525 nan 8.270 nan 0.000 0.424 22 D N -0.633 119.759 120.400 -0.014 0.000 2.182 22 D HA -0.151 4.486 4.640 -0.005 0.000 0.201 22 D C 1.656 177.975 176.300 0.032 0.000 0.986 22 D CA 0.965 54.983 54.000 0.030 0.000 0.847 22 D CB -0.083 40.738 40.800 0.034 0.000 0.942 22 D HN 0.331 nan 8.370 nan 0.000 0.467 23 I N 0.561 121.117 120.570 -0.023 0.000 2.179 23 I HA -0.191 3.976 4.170 -0.005 0.000 0.242 23 I C 2.471 178.545 176.117 -0.071 0.000 1.088 23 I CA 0.997 62.282 61.300 -0.024 0.000 1.357 23 I CB -0.867 37.125 38.000 -0.013 0.000 1.051 23 I HN 0.133 nan 8.210 nan 0.000 0.409 24 R N -0.322 120.067 120.500 -0.185 0.000 2.091 24 R HA -0.234 4.103 4.340 -0.005 0.000 0.238 24 R C 2.357 178.643 176.300 -0.023 0.000 1.136 24 R CA 1.678 57.694 56.100 -0.139 0.000 0.959 24 R CB -0.742 29.429 30.300 -0.215 0.000 0.856 24 R HN 0.425 nan 8.270 nan 0.000 0.437 25 H N 1.204 120.223 119.070 -0.085 0.000 2.321 25 H HA -0.070 4.483 4.556 -0.004 0.000 0.300 25 H C 1.745 177.044 175.328 -0.047 0.000 1.087 25 H CA 1.609 57.624 56.048 -0.055 0.000 1.319 25 H CB 0.126 29.861 29.762 -0.046 0.000 1.379 25 H HN 0.089 nan 8.280 nan 0.000 0.501 26 E N 0.696 120.847 120.200 -0.081 0.000 2.274 26 E HA 0.053 4.400 4.350 -0.005 0.000 0.194 26 E C 0.885 177.420 176.600 -0.109 0.000 0.996 26 E CA 0.638 56.962 56.400 -0.127 0.000 0.840 26 E CB -0.483 29.204 29.700 -0.022 0.000 0.772 26 E HN 0.524 nan 8.360 nan 0.000 0.491 27 A N 1.867 124.648 122.820 -0.065 0.000 2.561 27 A HA 0.054 4.371 4.320 -0.005 0.000 0.234 27 A C 0.572 178.107 177.584 -0.081 0.000 1.055 27 A CA 0.042 52.064 52.037 -0.024 0.000 0.756 27 A CB 0.133 19.147 19.000 0.023 0.000 0.986 27 A HN 0.071 nan 8.150 nan 0.000 0.505 28 S N 1.013 116.674 115.700 -0.064 0.000 2.573 28 S HA 0.241 4.708 4.470 -0.005 0.000 0.277 28 S C -0.008 174.384 174.600 -0.346 0.000 1.346 28 S CA -0.029 58.004 58.200 -0.277 0.000 1.034 28 S CB 0.453 63.559 63.200 -0.157 0.000 0.879 28 S HN 0.750 nan 8.310 nan 0.000 0.528 29 D N 0.747 120.704 120.400 -0.738 0.000 2.476 29 D HA 0.429 5.066 4.640 -0.005 0.000 0.251 29 D C -1.436 174.335 176.300 -0.881 0.000 1.291 29 D CA -0.320 53.360 54.000 -0.534 0.000 0.939 29 D CB 0.451 41.080 40.800 -0.287 0.000 1.221 29 D HN 0.291 nan 8.370 nan 0.000 0.567 30 F N 2.481 122.050 119.950 -0.635 0.000 2.594 30 F HA 0.560 5.085 4.527 -0.004 0.000 0.335 30 F C -1.538 174.176 175.800 -0.143 0.000 1.058 30 F CA -1.633 56.065 58.000 -0.503 0.000 0.981 30 F CB 1.446 39.979 39.000 -0.777 0.000 1.289 30 F HN 0.099 nan 8.300 nan 0.000 0.490 31 P HA 0.138 nan 4.420 nan 0.000 0.274 31 P C -0.799 176.661 177.300 0.266 0.000 1.231 31 P CA -0.255 62.955 63.100 0.184 0.000 0.790 31 P CB 1.092 32.870 31.700 0.130 0.000 0.951 32 C N 2.355 121.786 119.300 0.218 0.000 2.751 32 C HA 0.261 4.718 4.460 -0.005 0.000 0.248 32 C C 2.185 177.243 174.990 0.113 0.000 1.710 32 C CA -0.378 58.763 59.018 0.205 0.000 1.676 32 C CB -1.352 26.512 27.740 0.207 0.000 3.106 32 C HN 0.750 nan 8.230 nan 0.000 0.502 33 R N 1.042 121.598 120.500 0.094 0.000 2.122 33 R HA -0.153 4.184 4.340 -0.005 0.000 0.236 33 R C 1.901 178.204 176.300 0.005 0.000 1.129 33 R CA 2.172 58.300 56.100 0.047 0.000 0.925 33 R CB -0.389 29.939 30.300 0.048 0.000 0.850 33 R HN 0.447 nan 8.270 nan 0.000 0.431 34 V N 1.006 120.931 119.914 0.018 0.000 2.282 34 V HA -0.303 3.814 4.120 -0.005 0.000 0.249 34 V C 2.531 178.480 176.094 -0.243 0.000 1.057 34 V CA 2.075 64.350 62.300 -0.042 0.000 1.032 34 V CB -0.988 30.876 31.823 0.070 0.000 0.645 34 V HN 0.571 nan 8.190 nan 0.000 0.447 35 A N -0.806 121.911 122.820 -0.172 0.000 1.978 35 A HA -0.190 4.127 4.320 -0.005 0.000 0.220 35 A C 2.128 179.533 177.584 -0.298 0.000 1.170 35 A CA 1.580 53.397 52.037 -0.368 0.000 0.636 35 A CB -0.317 18.733 19.000 0.084 0.000 0.810 35 A HN 0.420 nan 8.150 nan 0.000 0.448 36 K N -0.711 119.606 120.400 -0.138 0.000 2.404 36 K HA 0.219 4.536 4.320 -0.005 0.000 0.194 36 K C -0.244 176.297 176.600 -0.098 0.000 1.023 36 K CA -0.220 56.015 56.287 -0.086 0.000 1.094 36 K CB -0.317 32.171 32.500 -0.021 0.000 0.841 36 K HN 0.312 nan 8.250 nan 0.000 0.523 37 L N 1.545 122.683 121.223 -0.142 0.000 2.485 37 L HA 0.046 4.383 4.340 -0.005 0.000 0.275 37 L C -1.313 175.494 176.870 -0.104 0.000 1.207 37 L CA -1.239 53.537 54.840 -0.107 0.000 0.855 37 L CB 0.090 42.080 42.059 -0.115 0.000 1.114 37 L HN -0.070 nan 8.230 nan 0.000 0.485 38 P HA -0.195 nan 4.420 nan 0.000 0.215 38 P C 1.167 178.440 177.300 -0.045 0.000 1.153 38 P CA 1.452 64.525 63.100 -0.044 0.000 0.853 38 P CB 0.093 31.777 31.700 -0.025 0.000 0.788 39 K N -1.031 119.341 120.400 -0.047 0.000 2.209 39 K HA -0.087 4.230 4.320 -0.005 0.000 0.204 39 K C 1.006 177.583 176.600 -0.038 0.000 1.048 39 K CA 1.409 57.678 56.287 -0.031 0.000 0.940 39 K CB -0.636 31.852 32.500 -0.022 0.000 0.729 39 K HN 0.070 nan 8.250 nan 0.000 0.451 40 N N 1.273 119.911 118.700 -0.102 0.000 2.276 40 N HA 0.015 4.752 4.740 -0.005 0.000 0.212 40 N C 0.764 176.223 175.510 -0.086 0.000 1.127 40 N CA 0.171 53.144 53.050 -0.129 0.000 0.834 40 N CB 0.759 38.959 38.487 -0.478 0.000 1.014 40 N HN 0.367 nan 8.380 nan 0.000 0.491 41 K N 1.870 122.240 120.400 -0.050 0.000 2.026 41 K HA -0.152 4.165 4.320 -0.005 0.000 0.208 41 K C 1.296 177.902 176.600 0.010 0.000 1.048 41 K CA 1.721 57.994 56.287 -0.024 0.000 0.929 41 K CB 0.087 32.577 32.500 -0.016 0.000 0.713 41 K HN 0.184 nan 8.250 nan 0.000 0.439 42 N N 0.145 118.860 118.700 0.025 0.000 2.550 42 N HA -0.118 4.619 4.740 -0.005 0.000 0.186 42 N C 0.816 176.365 175.510 0.065 0.000 1.110 42 N CA 0.703 53.775 53.050 0.036 0.000 0.912 42 N CB -0.018 38.492 38.487 0.039 0.000 0.968 42 N HN 0.187 nan 8.380 nan 0.000 0.448 43 R N -0.638 119.926 120.500 0.108 0.000 2.317 43 R HA 0.201 4.538 4.340 -0.005 0.000 0.208 43 R C -0.436 175.973 176.300 0.182 0.000 0.914 43 R CA -0.022 56.187 56.100 0.182 0.000 1.060 43 R CB -0.119 30.370 30.300 0.315 0.000 1.015 43 R HN 0.280 nan 8.270 nan 0.000 0.498 44 N N 0.600 119.368 118.700 0.114 0.000 2.314 44 N HA 0.142 4.879 4.740 -0.005 0.000 0.304 44 N C 0.144 175.643 175.510 -0.019 0.000 1.073 44 N CA -0.334 52.767 53.050 0.086 0.000 0.822 44 N CB 2.470 41.020 38.487 0.106 0.000 1.280 44 N HN -0.019 nan 8.380 nan 0.000 0.489 45 R N 1.506 121.952 120.500 -0.090 0.000 2.052 45 R HA 0.085 4.422 4.340 -0.005 0.000 0.224 45 R C -0.169 175.882 176.300 -0.414 0.000 1.149 45 R CA 1.081 56.999 56.100 -0.303 0.000 0.962 45 R CB 0.142 30.190 30.300 -0.421 0.000 0.856 45 R HN 0.532 nan 8.270 nan 0.000 0.433 46 Y N -0.574 119.737 120.300 0.019 0.000 2.420 46 Y HA 0.277 4.824 4.550 -0.004 0.000 0.334 46 Y C 0.922 176.837 175.900 0.025 0.000 1.094 46 Y CA -1.016 57.096 58.100 0.019 0.000 1.126 46 Y CB 1.588 40.056 38.460 0.014 0.000 1.217 46 Y HN -0.105 nan 8.280 nan 0.000 0.462 47 R N 1.358 121.971 120.500 0.187 0.000 2.148 47 R HA -0.100 4.237 4.340 -0.005 0.000 0.223 47 R C 0.754 177.120 176.300 0.108 0.000 1.088 47 R CA 1.786 57.954 56.100 0.113 0.000 0.985 47 R CB -0.230 30.122 30.300 0.087 0.000 0.880 47 R HN 0.832 nan 8.270 nan 0.000 0.451 48 D N -1.016 119.459 120.400 0.125 0.000 2.342 48 D HA 0.015 4.652 4.640 -0.005 0.000 0.221 48 D C -0.506 175.842 176.300 0.079 0.000 1.101 48 D CA 0.005 54.056 54.000 0.085 0.000 0.837 48 D CB 0.406 41.238 40.800 0.054 0.000 0.938 48 D HN -0.039 nan 8.370 nan 0.000 0.508 49 V N 1.167 121.150 119.914 0.116 0.000 2.320 49 V HA 0.262 4.379 4.120 -0.005 0.000 0.268 49 V C -0.296 175.845 176.094 0.078 0.000 1.021 49 V CA -0.565 61.788 62.300 0.088 0.000 0.813 49 V CB 1.010 32.916 31.823 0.140 0.000 1.054 49 V HN 0.028 nan 8.190 nan 0.000 0.444 50 S N 5.590 121.315 115.700 0.042 0.000 2.568 50 S HA 0.722 5.189 4.470 -0.005 0.000 0.302 50 S C -2.790 171.791 174.600 -0.031 0.000 1.082 50 S CA -1.300 56.935 58.200 0.059 0.000 1.009 50 S CB 2.567 65.823 63.200 0.093 0.000 1.069 50 S HN 0.533 nan 8.310 nan 0.000 0.500 51 P HA 0.368 nan 4.420 nan 0.000 0.288 51 P C -0.896 176.418 177.300 0.024 0.000 1.267 51 P CA -0.556 62.497 63.100 -0.079 0.000 0.815 51 P CB 0.388 32.077 31.700 -0.018 0.000 0.989 52 F N 1.175 121.149 119.950 0.040 0.000 2.545 52 F HA -0.032 4.492 4.527 -0.005 0.000 0.348 52 F C 1.973 177.761 175.800 -0.020 0.000 1.163 52 F CA -0.196 57.825 58.000 0.034 0.000 1.331 52 F CB 0.305 39.287 39.000 -0.030 0.000 1.138 52 F HN 0.319 nan 8.300 nan 0.000 0.602 53 D N 0.424 120.973 120.400 0.249 0.000 2.097 53 D HA -0.190 4.447 4.640 -0.005 0.000 0.197 53 D C 1.942 178.299 176.300 0.096 0.000 0.984 53 D CA 1.918 56.010 54.000 0.153 0.000 0.826 53 D CB -0.499 40.389 40.800 0.147 0.000 0.973 53 D HN 0.728 nan 8.370 nan 0.000 0.460 54 H N 0.517 119.623 119.070 0.059 0.000 2.489 54 H HA -0.031 4.522 4.556 -0.005 0.000 0.295 54 H C 1.369 176.720 175.328 0.039 0.000 1.082 54 H CA 1.937 57.975 56.048 -0.017 0.000 1.295 54 H CB -0.180 29.465 29.762 -0.194 0.000 1.380 54 H HN 0.063 nan 8.280 nan 0.000 0.548 55 S N 0.041 115.508 115.700 -0.388 0.000 2.701 55 S HA 0.151 4.618 4.470 -0.005 0.000 0.242 55 S C 0.714 175.287 174.600 -0.045 0.000 1.025 55 S CA -0.723 57.380 58.200 -0.162 0.000 1.016 55 S CB 0.061 63.148 63.200 -0.187 0.000 0.977 55 S HN 0.645 nan 8.310 nan 0.000 0.546 56 R N 0.736 121.219 120.500 -0.027 0.000 2.694 56 R HA 0.426 4.763 4.340 -0.005 0.000 0.268 56 R C -0.832 175.455 176.300 -0.022 0.000 1.061 56 R CA -0.488 55.601 56.100 -0.019 0.000 1.133 56 R CB 0.071 30.385 30.300 0.024 0.000 1.020 56 R HN 0.133 nan 8.270 nan 0.000 0.475 57 I N 2.104 122.637 120.570 -0.063 0.000 2.395 57 I HA 0.149 4.316 4.170 -0.005 0.000 0.289 57 I C 0.121 176.200 176.117 -0.063 0.000 1.023 57 I CA -0.036 61.228 61.300 -0.061 0.000 1.350 57 I CB 1.390 39.328 38.000 -0.104 0.000 1.409 57 I HN 0.517 nan 8.210 nan 0.000 0.507 58 K N 6.871 127.271 120.400 -0.001 0.000 2.213 58 K HA 0.522 4.839 4.320 -0.005 0.000 0.270 58 K C -0.816 175.823 176.600 0.065 0.000 1.002 58 K CA -0.678 55.628 56.287 0.031 0.000 0.868 58 K CB 1.207 33.751 32.500 0.072 0.000 1.093 58 K HN 0.434 nan 8.250 nan 0.000 0.454 59 L N 3.009 124.241 121.223 0.014 0.000 2.439 59 L HA 0.083 4.420 4.340 -0.005 0.000 0.269 59 L C 0.861 177.836 176.870 0.175 0.000 1.179 59 L CA -0.141 54.709 54.840 0.016 0.000 0.828 59 L CB 0.185 42.219 42.059 -0.041 0.000 1.106 59 L HN 0.649 nan 8.230 nan 0.000 0.467 60 H N 1.815 120.899 119.070 0.024 0.000 2.989 60 H HA 0.126 4.679 4.556 -0.005 0.000 0.284 60 H C -0.403 174.947 175.328 0.036 0.000 1.440 60 H CA -0.328 55.742 56.048 0.036 0.000 1.209 60 H CB 0.027 29.824 29.762 0.059 0.000 1.453 60 H HN 0.521 nan 8.280 nan 0.000 0.550 61 Q N 0.534 120.414 119.800 0.133 0.000 2.293 61 Q HA 0.087 4.424 4.340 -0.005 0.000 0.261 61 Q C 0.517 176.554 176.000 0.061 0.000 0.960 61 Q CA -0.415 55.438 55.803 0.083 0.000 0.882 61 Q CB 1.794 30.566 28.738 0.056 0.000 1.275 61 Q HN 0.552 nan 8.270 nan 0.000 0.445 62 E N 1.379 121.609 120.200 0.050 0.000 2.150 62 E HA -0.201 4.146 4.350 -0.005 0.000 0.193 62 E C 0.595 177.215 176.600 0.033 0.000 0.985 62 E CA 0.944 57.365 56.400 0.036 0.000 0.814 62 E CB 0.245 29.963 29.700 0.030 0.000 0.752 62 E HN 0.616 nan 8.360 nan 0.000 0.466 63 D N 1.076 121.498 120.400 0.036 0.000 2.003 63 D HA -0.134 4.503 4.640 -0.005 0.000 0.251 63 D C 0.426 176.743 176.300 0.029 0.000 1.063 63 D CA 0.965 54.985 54.000 0.033 0.000 0.968 63 D CB 0.081 40.905 40.800 0.039 0.000 1.349 63 D HN -0.118 nan 8.370 nan 0.000 0.514 64 N N -0.351 118.364 118.700 0.024 0.000 2.392 64 N HA 0.147 4.884 4.740 -0.005 0.000 0.283 64 N C -1.248 174.265 175.510 0.005 0.000 1.003 64 N CA -0.419 52.642 53.050 0.019 0.000 0.892 64 N CB 1.448 39.941 38.487 0.010 0.000 1.193 64 N HN 0.289 nan 8.380 nan 0.000 0.487 65 D N 2.072 122.494 120.400 0.036 0.000 2.388 65 D HA -0.010 4.627 4.640 -0.005 0.000 0.221 65 D C -0.294 176.019 176.300 0.021 0.000 1.133 65 D CA -0.212 53.804 54.000 0.026 0.000 0.831 65 D CB -0.642 40.190 40.800 0.054 0.000 0.962 65 D HN 0.347 nan 8.370 nan 0.000 0.502 66 Y N 1.022 121.265 120.300 -0.096 0.000 2.308 66 Y HA 0.513 5.060 4.550 -0.005 0.000 0.329 66 Y C -0.645 175.175 175.900 -0.133 0.000 1.111 66 Y CA -0.973 57.073 58.100 -0.090 0.000 1.179 66 Y CB 0.714 39.136 38.460 -0.063 0.000 1.201 66 Y HN 0.049 nan 8.280 nan 0.000 0.483 67 I N 6.495 126.414 120.570 -1.084 0.000 2.685 67 I HA 0.179 4.346 4.170 -0.005 0.000 0.289 67 I C -1.335 174.218 176.117 -0.941 0.000 1.292 67 I CA -0.715 60.110 61.300 -0.790 0.000 1.050 67 I CB 1.256 39.038 38.000 -0.364 0.000 1.301 67 I HN 0.658 nan 8.210 nan 0.000 0.425 68 N N 6.785 125.091 118.700 -0.656 0.000 2.454 68 N HA 0.334 5.071 4.740 -0.005 0.000 0.285 68 N C -1.063 174.327 175.510 -0.199 0.000 1.233 68 N CA 0.512 53.378 53.050 -0.306 0.000 1.036 68 N CB 0.161 38.621 38.487 -0.046 0.000 1.423 68 N HN 0.650 nan 8.380 nan 0.000 0.495 69 A N 1.833 124.528 122.820 -0.208 0.000 2.540 69 A HA 0.559 4.876 4.320 -0.005 0.000 0.297 69 A C -0.950 176.573 177.584 -0.103 0.000 1.056 69 A CA -0.680 51.276 52.037 -0.134 0.000 0.700 69 A CB 1.143 20.048 19.000 -0.157 0.000 1.280 69 A HN 0.349 nan 8.150 nan 0.000 0.398 70 S N 0.794 116.456 115.700 -0.063 0.000 2.513 70 S HA 0.627 5.094 4.470 -0.005 0.000 0.299 70 S C -0.783 173.816 174.600 -0.002 0.000 1.087 70 S CA -0.515 57.665 58.200 -0.033 0.000 1.012 70 S CB 1.508 64.686 63.200 -0.035 0.000 1.044 70 S HN 1.123 nan 8.310 nan 0.000 0.485 71 L N 3.639 124.869 121.223 0.012 0.000 2.260 71 L HA 0.582 4.919 4.340 -0.005 0.000 0.289 71 L C -1.356 175.491 176.870 -0.040 0.000 1.057 71 L CA -0.196 54.641 54.840 -0.005 0.000 0.811 71 L CB 0.023 42.074 42.059 -0.014 0.000 1.184 71 L HN 0.486 nan 8.230 nan 0.000 0.429 72 I N 5.616 126.139 120.570 -0.078 0.000 2.306 72 I HA 0.329 4.496 4.170 -0.005 0.000 0.288 72 I C 0.154 176.019 176.117 -0.419 0.000 1.036 72 I CA -0.005 61.127 61.300 -0.281 0.000 1.221 72 I CB 0.846 38.850 38.000 0.008 0.000 1.385 72 I HN 0.536 nan 8.210 nan 0.000 0.472 73 K N 6.970 126.798 120.400 -0.953 0.000 2.292 73 K HA 0.418 4.735 4.320 -0.005 0.000 0.270 73 K C -0.827 175.538 176.600 -0.392 0.000 1.062 73 K CA -0.640 55.324 56.287 -0.537 0.000 0.916 73 K CB 0.540 32.815 32.500 -0.375 0.000 1.166 73 K HN 0.373 nan 8.250 nan 0.000 0.458 74 M N 3.901 123.401 119.600 -0.167 0.000 2.261 74 M HA 0.070 4.547 4.480 -0.005 0.000 0.349 74 M C 0.952 177.236 176.300 -0.027 0.000 1.305 74 M CA 0.074 55.352 55.300 -0.038 0.000 1.240 74 M CB 0.354 32.981 32.600 0.044 0.000 1.394 74 M HN 0.684 nan 8.290 nan 0.000 0.438 75 E N 2.714 122.918 120.200 0.007 0.000 2.035 75 E HA -0.257 4.090 4.350 -0.005 0.000 0.204 75 E C 1.538 178.142 176.600 0.005 0.000 1.025 75 E CA 2.269 58.677 56.400 0.013 0.000 0.835 75 E CB 0.175 29.904 29.700 0.047 0.000 0.764 75 E HN 0.754 nan 8.360 nan 0.000 0.457 76 E N -0.592 119.620 120.200 0.020 0.000 2.110 76 E HA -0.200 4.147 4.350 -0.005 0.000 0.193 76 E C 1.851 178.450 176.600 -0.001 0.000 0.988 76 E CA 0.977 57.384 56.400 0.012 0.000 0.804 76 E CB -0.165 29.548 29.700 0.022 0.000 0.745 76 E HN 0.354 nan 8.360 nan 0.000 0.458 77 A N 0.184 123.005 122.820 0.002 0.000 2.066 77 A HA -0.095 4.222 4.320 -0.005 0.000 0.218 77 A C 0.755 178.316 177.584 -0.037 0.000 1.157 77 A CA 0.710 52.742 52.037 -0.009 0.000 0.670 77 A CB 0.086 19.093 19.000 0.012 0.000 0.804 77 A HN 0.343 nan 8.150 nan 0.000 0.453 78 Q N -1.718 118.054 119.800 -0.046 0.000 2.464 78 Q HA -0.169 4.168 4.340 -0.005 0.000 0.304 78 Q C -0.293 175.640 176.000 -0.112 0.000 1.401 78 Q CA 1.289 57.050 55.803 -0.069 0.000 0.806 78 Q CB -1.281 27.422 28.738 -0.058 0.000 1.134 78 Q HN 0.765 nan 8.270 nan 0.000 0.411 79 R N -0.693 119.718 120.500 -0.149 0.000 2.626 79 R HA 0.689 5.026 4.340 -0.005 0.000 0.274 79 R C -1.281 174.794 176.300 -0.375 0.000 1.031 79 R CA -0.221 55.708 56.100 -0.286 0.000 0.898 79 R CB 1.620 31.748 30.300 -0.286 0.000 1.222 79 R HN 0.067 nan 8.270 nan 0.000 0.455 80 S N 2.283 117.668 115.700 -0.525 0.000 2.549 80 S HA 0.688 5.155 4.470 -0.005 0.000 0.280 80 S C -1.734 172.546 174.600 -0.534 0.000 1.109 80 S CA -0.635 57.319 58.200 -0.410 0.000 0.905 80 S CB 1.120 64.186 63.200 -0.225 0.000 1.081 80 S HN 0.435 nan 8.310 nan 0.000 0.477 81 Y N 0.258 120.516 120.300 -0.069 0.000 2.524 81 Y HA 0.596 5.143 4.550 -0.005 0.000 0.347 81 Y C -0.471 175.402 175.900 -0.046 0.000 1.005 81 Y CA -1.064 57.019 58.100 -0.028 0.000 1.025 81 Y CB 0.976 39.450 38.460 0.024 0.000 1.275 81 Y HN 0.478 nan 8.280 nan 0.000 0.460 82 I N 4.132 124.772 120.570 0.117 0.000 2.328 82 I HA 0.278 4.445 4.170 -0.005 0.000 0.287 82 I C -0.813 175.331 176.117 0.044 0.000 1.012 82 I CA -0.370 60.949 61.300 0.032 0.000 1.195 82 I CB 0.637 38.611 38.000 -0.043 0.000 1.350 82 I HN 0.378 nan 8.210 nan 0.000 0.464 83 L N 5.506 126.751 121.223 0.038 0.000 2.334 83 L HA 0.555 4.892 4.340 -0.005 0.000 0.277 83 L C 0.170 177.046 176.870 0.009 0.000 1.075 83 L CA -0.002 54.858 54.840 0.033 0.000 0.804 83 L CB 1.714 43.788 42.059 0.025 0.000 1.174 83 L HN 0.538 nan 8.230 nan 0.000 0.438 84 T N 1.121 115.698 114.554 0.037 0.000 2.821 84 T HA 0.322 4.669 4.350 -0.005 0.000 0.306 84 T C -0.999 173.723 174.700 0.036 0.000 1.313 84 T CA -0.648 61.462 62.100 0.017 0.000 1.012 84 T CB 1.900 70.776 68.868 0.013 0.000 1.298 84 T HN 0.682 nan 8.240 nan 0.000 0.502 85 Q N 1.123 120.916 119.800 -0.011 0.000 2.317 85 Q HA 0.615 4.952 4.340 -0.005 0.000 0.229 85 Q C 0.573 176.477 176.000 -0.159 0.000 0.984 85 Q CA -0.854 54.937 55.803 -0.021 0.000 0.911 85 Q CB 0.245 28.969 28.738 -0.023 0.000 1.217 85 Q HN 0.751 nan 8.270 nan 0.000 0.501 86 G N 1.591 110.285 108.800 -0.178 0.000 2.365 86 G HA2 0.308 4.265 3.960 -0.005 0.000 0.249 86 G HA3 0.308 4.265 3.960 -0.005 0.000 0.249 86 G C -2.371 172.265 174.900 -0.440 0.000 1.288 86 G CA -1.118 43.714 45.100 -0.447 0.000 0.887 86 G HN 0.457 nan 8.290 nan 0.000 0.524 87 P HA -0.009 nan 4.420 nan 0.000 0.263 87 P C 0.090 177.243 177.300 -0.245 0.000 1.175 87 P CA 0.342 63.137 63.100 -0.508 0.000 0.761 87 P CB 0.544 31.739 31.700 -0.842 0.000 0.794 88 L N 6.285 127.418 121.223 -0.151 0.000 2.431 88 L HA 0.311 4.648 4.340 -0.005 0.000 0.260 88 L C -1.146 175.694 176.870 -0.049 0.000 1.098 88 L CA -2.058 52.730 54.840 -0.087 0.000 0.800 88 L CB 0.654 42.676 42.059 -0.061 0.000 1.210 88 L HN 0.283 nan 8.230 nan 0.000 0.465 89 P HA -0.180 nan 4.420 nan 0.000 0.216 89 P C 0.500 177.802 177.300 0.004 0.000 1.154 89 P CA 1.388 64.486 63.100 -0.003 0.000 0.865 89 P CB 0.011 31.707 31.700 -0.008 0.000 0.789 90 N N -2.137 116.557 118.700 -0.009 0.000 2.270 90 N HA 0.010 4.747 4.740 -0.005 0.000 0.198 90 N C 0.460 175.911 175.510 -0.098 0.000 1.117 90 N CA 0.725 53.763 53.050 -0.020 0.000 0.845 90 N CB -0.656 37.839 38.487 0.014 0.000 0.980 90 N HN 0.168 nan 8.380 nan 0.000 0.486 91 T N -3.965 110.530 114.554 -0.097 0.000 3.252 91 T HA 0.241 4.588 4.350 -0.005 0.000 0.286 91 T C 1.208 175.806 174.700 -0.170 0.000 1.013 91 T CA -0.343 61.661 62.100 -0.160 0.000 0.914 91 T CB -1.011 67.915 68.868 0.097 0.000 1.131 91 T HN 0.101 nan 8.240 nan 0.000 0.529 92 C N 1.075 120.302 119.300 -0.121 0.000 2.450 92 C HA 0.246 4.703 4.460 -0.005 0.000 0.279 92 C C 2.995 177.839 174.990 -0.243 0.000 1.335 92 C CA 0.761 59.726 59.018 -0.089 0.000 1.749 92 C CB -1.232 26.624 27.740 0.193 0.000 1.963 92 C HN 0.786 nan 8.230 nan 0.000 0.501 93 G N -0.305 108.369 108.800 -0.210 0.000 2.408 93 G HA2 -0.164 3.793 3.960 -0.005 0.000 0.217 93 G HA3 -0.164 3.793 3.960 -0.005 0.000 0.217 93 G C 1.106 175.967 174.900 -0.066 0.000 1.150 93 G CA 0.701 45.695 45.100 -0.178 0.000 0.776 93 G HN 0.716 nan 8.290 nan 0.000 0.542 94 H N -1.082 117.977 119.070 -0.018 0.000 2.321 94 H HA -0.028 4.525 4.556 -0.005 0.000 0.300 94 H C 2.228 177.488 175.328 -0.114 0.000 1.087 94 H CA 1.068 57.088 56.048 -0.046 0.000 1.319 94 H CB -0.204 29.531 29.762 -0.044 0.000 1.379 94 H HN 0.325 nan 8.280 nan 0.000 0.501 95 F N 0.624 120.458 119.950 -0.193 0.000 2.063 95 F HA -0.305 4.219 4.527 -0.005 0.000 0.298 95 F C 1.660 177.196 175.800 -0.439 0.000 1.109 95 F CA 1.640 59.389 58.000 -0.419 0.000 1.212 95 F CB -0.461 38.120 39.000 -0.698 0.000 0.973 95 F HN 0.140 nan 8.300 nan 0.000 0.480 96 W N 0.690 121.934 121.300 -0.094 0.000 2.436 96 W HA -0.068 4.590 4.660 -0.005 0.000 0.284 96 W C 2.568 179.043 176.519 -0.074 0.000 1.225 96 W CA 1.076 58.354 57.345 -0.111 0.000 1.271 96 W CB -0.534 28.827 29.460 -0.165 0.000 1.114 96 W HN 0.142 nan 8.180 nan 0.000 0.559 97 E N 0.768 121.033 120.200 0.109 0.000 2.118 97 E HA -0.304 4.043 4.350 -0.005 0.000 0.195 97 E C 2.082 178.707 176.600 0.042 0.000 0.992 97 E CA 1.699 58.162 56.400 0.105 0.000 0.804 97 E CB -0.316 29.429 29.700 0.076 0.000 0.741 97 E HN 0.330 nan 8.360 nan 0.000 0.458 98 M N 0.279 119.811 119.600 -0.113 0.000 2.059 98 M HA -0.166 4.311 4.480 -0.005 0.000 0.259 98 M C 2.199 178.387 176.300 -0.187 0.000 1.072 98 M CA 1.579 56.754 55.300 -0.209 0.000 1.117 98 M CB -0.142 32.259 32.600 -0.332 0.000 1.320 98 M HN 0.075 nan 8.290 nan 0.000 0.408 99 V N 0.500 120.256 119.914 -0.262 0.000 2.313 99 V HA -0.356 3.761 4.120 -0.005 0.000 0.253 99 V C 2.176 178.282 176.094 0.019 0.000 1.070 99 V CA 2.519 64.735 62.300 -0.140 0.000 1.057 99 V CB -1.230 30.573 31.823 -0.033 0.000 0.653 99 V HN 0.802 nan 8.190 nan 0.000 0.450 100 W N 1.105 122.394 121.300 -0.018 0.000 2.378 100 W HA -0.134 4.523 4.660 -0.005 0.000 0.313 100 W C 2.322 178.810 176.519 -0.052 0.000 1.197 100 W CA 1.926 59.274 57.345 0.005 0.000 1.304 100 W CB -0.196 29.286 29.460 0.037 0.000 1.148 100 W HN 0.375 nan 8.180 nan 0.000 0.494 101 E N -0.156 120.055 120.200 0.017 0.000 2.208 101 E HA -0.210 4.137 4.350 -0.005 0.000 0.193 101 E C 1.913 178.385 176.600 -0.214 0.000 0.988 101 E CA 0.850 57.147 56.400 -0.171 0.000 0.828 101 E CB -0.214 29.187 29.700 -0.497 0.000 0.763 101 E HN 0.181 nan 8.360 nan 0.000 0.478 102 Q N 0.416 120.105 119.800 -0.184 0.000 2.403 102 Q HA 0.050 4.387 4.340 -0.005 0.000 0.203 102 Q C -0.175 175.746 176.000 -0.131 0.000 0.932 102 Q CA 0.201 55.922 55.803 -0.136 0.000 0.945 102 Q CB 0.286 28.946 28.738 -0.131 0.000 1.045 102 Q HN 0.205 nan 8.270 nan 0.000 0.511 103 K N 0.469 120.753 120.400 -0.194 0.000 3.096 103 K HA -0.114 4.203 4.320 -0.005 0.000 0.266 103 K C -0.501 176.034 176.600 -0.108 0.000 1.043 103 K CA 0.290 56.458 56.287 -0.198 0.000 0.758 103 K CB -1.928 30.480 32.500 -0.153 0.000 1.260 103 K HN 0.059 nan 8.250 nan 0.000 0.481 104 S N 0.049 115.691 115.700 -0.096 0.000 2.580 104 S HA 0.239 4.706 4.470 -0.005 0.000 0.274 104 S C 1.267 175.837 174.600 -0.049 0.000 1.329 104 S CA -0.554 57.612 58.200 -0.056 0.000 1.036 104 S CB 1.702 64.866 63.200 -0.059 0.000 0.919 104 S HN 0.467 nan 8.310 nan 0.000 0.515 105 R N 1.541 121.994 120.500 -0.080 0.000 2.250 105 R HA 0.298 4.635 4.340 -0.005 0.000 0.194 105 R C 0.615 176.907 176.300 -0.014 0.000 0.927 105 R CA 0.669 56.670 56.100 -0.165 0.000 1.052 105 R CB -0.114 29.844 30.300 -0.569 0.000 1.055 105 R HN 0.663 nan 8.270 nan 0.000 0.537 106 G N -0.476 108.344 108.800 0.033 0.000 2.533 106 G HA2 0.586 4.543 3.960 -0.005 0.000 0.304 106 G HA3 0.586 4.543 3.960 -0.005 0.000 0.304 106 G C -1.702 173.279 174.900 0.135 0.000 1.263 106 G CA -0.506 44.677 45.100 0.138 0.000 0.964 106 G HN -0.002 nan 8.290 nan 0.000 0.479 107 V N 0.764 120.794 119.914 0.192 0.000 2.525 107 V HA 0.458 4.575 4.120 -0.005 0.000 0.299 107 V C -0.511 175.585 176.094 0.004 0.000 1.034 107 V CA -0.681 61.711 62.300 0.154 0.000 0.863 107 V CB 1.720 33.754 31.823 0.352 0.000 0.999 107 V HN 0.573 nan 8.190 nan 0.000 0.423 108 V N 5.991 125.855 119.914 -0.083 0.000 2.357 108 V HA 0.492 4.609 4.120 -0.005 0.000 0.284 108 V C -0.082 175.814 176.094 -0.332 0.000 1.018 108 V CA -0.327 61.855 62.300 -0.195 0.000 0.841 108 V CB 1.531 33.085 31.823 -0.447 0.000 0.991 108 V HN 0.917 nan 8.190 nan 0.000 0.437 109 M N 5.864 125.251 119.600 -0.354 0.000 2.149 109 M HA 0.520 4.997 4.480 -0.005 0.000 0.342 109 M C -0.548 175.631 176.300 -0.202 0.000 1.068 109 M CA -0.383 54.576 55.300 -0.568 0.000 0.991 109 M CB 1.147 33.401 32.600 -0.575 0.000 1.596 109 M HN 0.578 nan 8.290 nan 0.000 0.439 110 L N 4.464 125.556 121.223 -0.219 0.000 2.965 110 L HA 0.339 4.676 4.340 -0.005 0.000 0.254 110 L C -0.505 176.387 176.870 0.036 0.000 1.220 110 L CA -0.337 54.488 54.840 -0.025 0.000 1.023 110 L CB -0.639 41.357 42.059 -0.106 0.000 1.355 110 L HN 0.767 nan 8.230 nan 0.000 0.545 111 N N -1.354 117.391 118.700 0.075 0.000 2.647 111 N HA 0.551 5.288 4.740 -0.005 0.000 0.266 111 N C -0.745 174.933 175.510 0.280 0.000 1.373 111 N CA -1.031 52.094 53.050 0.125 0.000 0.807 111 N CB 1.288 39.812 38.487 0.063 0.000 1.513 111 N HN -0.123 nan 8.380 nan 0.000 0.505 112 R N -0.046 120.601 120.500 0.244 0.000 2.598 112 R HA 0.404 4.741 4.340 -0.005 0.000 0.279 112 R C 0.693 177.127 176.300 0.223 0.000 0.984 112 R CA -0.918 55.362 56.100 0.300 0.000 0.999 112 R CB 1.545 31.957 30.300 0.185 0.000 1.114 112 R HN 0.431 nan 8.270 nan 0.000 0.493 113 V N 1.596 121.655 119.914 0.241 0.000 2.380 113 V HA -0.215 3.902 4.120 -0.005 0.000 0.251 113 V C 1.020 177.171 176.094 0.095 0.000 1.063 113 V CA 1.697 64.093 62.300 0.160 0.000 1.055 113 V CB -0.356 31.528 31.823 0.103 0.000 0.657 113 V HN 0.664 nan 8.190 nan 0.000 0.455 114 M N -0.062 119.587 119.600 0.081 0.000 2.253 114 M HA 0.474 4.951 4.480 -0.005 0.000 0.314 114 M C -1.199 175.125 176.300 0.039 0.000 1.019 114 M CA -0.144 55.184 55.300 0.047 0.000 0.932 114 M CB 1.951 34.569 32.600 0.030 0.000 1.606 114 M HN 0.127 nan 8.290 nan 0.000 0.430 115 E N 3.794 124.005 120.200 0.018 0.000 2.292 115 E HA 0.338 4.685 4.350 -0.005 0.000 0.272 115 E C -1.088 175.486 176.600 -0.044 0.000 0.881 115 E CA -0.786 55.604 56.400 -0.017 0.000 0.754 115 E CB 1.936 31.617 29.700 -0.031 0.000 1.201 115 E HN 0.721 nan 8.360 nan 0.000 0.425 116 K N 0.930 121.289 120.400 -0.067 0.000 3.096 116 K HA -0.251 4.066 4.320 -0.005 0.000 0.266 116 K C 0.565 177.165 176.600 -0.000 0.000 1.043 116 K CA 0.574 56.828 56.287 -0.055 0.000 0.758 116 K CB -1.594 30.836 32.500 -0.117 0.000 1.260 116 K HN 1.086 nan 8.250 nan 0.000 0.481 117 G N -0.615 108.190 108.800 0.007 0.000 2.203 117 G HA2 -0.357 3.600 3.960 -0.005 0.000 0.263 117 G HA3 -0.357 3.600 3.960 -0.005 0.000 0.263 117 G C -0.101 174.809 174.900 0.016 0.000 1.012 117 G CA 0.671 45.780 45.100 0.016 0.000 0.749 117 G HN 0.443 nan 8.290 nan 0.000 0.512 118 S N -1.164 114.544 115.700 0.013 0.000 2.595 118 S HA 0.686 5.153 4.470 -0.005 0.000 0.281 118 S C -0.077 174.534 174.600 0.018 0.000 1.117 118 S CA -0.897 57.313 58.200 0.017 0.000 0.873 118 S CB 1.722 64.936 63.200 0.024 0.000 1.108 118 S HN 0.436 nan 8.310 nan 0.000 0.477 119 L N 2.849 124.081 121.223 0.015 0.000 2.325 119 L HA 0.344 4.681 4.340 -0.005 0.000 0.284 119 L C 0.948 177.830 176.870 0.020 0.000 1.089 119 L CA -0.398 54.451 54.840 0.015 0.000 0.836 119 L CB 0.205 42.264 42.059 0.001 0.000 1.184 119 L HN 0.514 nan 8.230 nan 0.000 0.444 120 K N 2.187 122.611 120.400 0.041 0.000 2.426 120 K HA 0.151 4.468 4.320 -0.005 0.000 0.193 120 K C 0.084 176.708 176.600 0.040 0.000 1.028 120 K CA 0.211 56.530 56.287 0.053 0.000 1.047 120 K CB -0.109 32.436 32.500 0.074 0.000 0.821 120 K HN 0.819 nan 8.250 nan 0.000 0.513 121 C N -3.167 116.155 119.300 0.036 0.000 3.068 121 C HA 0.660 5.117 4.460 -0.005 0.000 0.344 121 C C -0.508 174.508 174.990 0.043 0.000 1.223 121 C CA -1.394 57.632 59.018 0.013 0.000 1.153 121 C CB 0.270 28.021 27.740 0.019 0.000 1.396 121 C HN 0.279 nan 8.230 nan 0.000 0.485 122 A N 1.365 124.199 122.820 0.023 0.000 2.406 122 A HA 0.529 4.846 4.320 -0.005 0.000 0.243 122 A C 0.295 177.940 177.584 0.103 0.000 1.082 122 A CA 0.274 52.338 52.037 0.044 0.000 0.786 122 A CB 0.185 19.206 19.000 0.036 0.000 1.029 122 A HN 1.442 nan 8.150 nan 0.000 0.495 123 Q N 0.911 120.688 119.800 -0.038 0.000 2.402 123 Q HA 0.305 4.642 4.340 -0.005 0.000 0.238 123 Q C -0.320 175.623 176.000 -0.094 0.000 1.126 123 Q CA 0.372 56.005 55.803 -0.283 0.000 0.904 123 Q CB -0.298 28.218 28.738 -0.371 0.000 1.357 123 Q HN 0.700 nan 8.270 nan 0.000 0.491 124 Y N 1.925 122.248 120.300 0.037 0.000 2.457 124 Y HA 0.367 4.914 4.550 -0.005 0.000 0.263 124 Y C -0.628 175.651 175.900 0.632 0.000 1.164 124 Y CA -1.233 57.066 58.100 0.331 0.000 1.274 124 Y CB -0.223 38.345 38.460 0.180 0.000 1.097 124 Y HN 0.443 nan 8.280 nan 0.000 0.523 125 W N 0.734 121.989 121.300 -0.074 0.000 2.950 125 W HA 0.785 5.442 4.660 -0.005 0.000 0.340 125 W C -3.186 173.272 176.519 -0.102 0.000 1.139 125 W CA -3.179 54.121 57.345 -0.074 0.000 1.188 125 W CB 0.894 30.168 29.460 -0.310 0.000 1.426 125 W HN -0.319 nan 8.180 nan 0.000 0.531 126 P HA 0.081 nan 4.420 nan 0.000 0.276 126 P C -0.297 176.953 177.300 -0.084 0.000 1.230 126 P CA 0.300 63.333 63.100 -0.111 0.000 0.776 126 P CB 1.890 33.559 31.700 -0.052 0.000 0.888 127 Q N 1.340 121.039 119.800 -0.168 0.000 2.354 127 Q HA 0.063 4.400 4.340 -0.005 0.000 0.203 127 Q C 0.244 176.229 176.000 -0.024 0.000 0.933 127 Q CA 0.887 56.638 55.803 -0.086 0.000 0.901 127 Q CB 0.284 28.930 28.738 -0.153 0.000 1.007 127 Q HN 0.492 nan 8.270 nan 0.000 0.495 128 K N 0.934 121.309 120.400 -0.042 0.000 2.397 128 K HA 0.096 4.413 4.320 -0.005 0.000 0.253 128 K C 0.347 176.932 176.600 -0.026 0.000 0.932 128 K CA -0.298 55.972 56.287 -0.028 0.000 0.795 128 K CB 1.520 33.996 32.500 -0.040 0.000 1.159 128 K HN -0.002 nan 8.250 nan 0.000 0.424 129 E N 2.146 122.337 120.200 -0.015 0.000 2.265 129 E HA -0.214 4.133 4.350 -0.005 0.000 0.196 129 E C 0.099 176.683 176.600 -0.027 0.000 0.996 129 E CA 1.520 57.910 56.400 -0.017 0.000 0.832 129 E CB 0.065 29.760 29.700 -0.010 0.000 0.756 129 E HN 0.580 nan 8.360 nan 0.000 0.491 130 E N 1.069 121.251 120.200 -0.030 0.000 2.481 130 E HA 0.057 4.404 4.350 -0.005 0.000 0.195 130 E C 0.259 176.832 176.600 -0.045 0.000 1.047 130 E CA 0.464 56.843 56.400 -0.034 0.000 0.867 130 E CB 0.112 29.793 29.700 -0.031 0.000 0.858 130 E HN 0.131 nan 8.360 nan 0.000 0.513 131 K N 2.114 122.482 120.400 -0.054 0.000 2.602 131 K HA 0.147 4.464 4.320 -0.005 0.000 0.201 131 K C -0.827 175.722 176.600 -0.085 0.000 1.070 131 K CA -0.334 55.911 56.287 -0.070 0.000 1.026 131 K CB 0.658 33.112 32.500 -0.076 0.000 1.534 131 K HN 0.059 nan 8.250 nan 0.000 0.560 132 E N 1.225 121.375 120.200 -0.083 0.000 2.447 132 E HA 0.052 4.399 4.350 -0.005 0.000 0.259 132 E C 0.091 176.603 176.600 -0.147 0.000 1.196 132 E CA 0.386 56.727 56.400 -0.099 0.000 0.995 132 E CB 0.456 30.103 29.700 -0.089 0.000 0.974 132 E HN 0.245 nan 8.360 nan 0.000 0.465 133 M N 0.833 120.319 119.600 -0.192 0.000 2.528 133 M HA 0.489 4.966 4.480 -0.005 0.000 0.321 133 M C -0.689 175.344 176.300 -0.445 0.000 1.153 133 M CA -0.526 54.568 55.300 -0.344 0.000 0.951 133 M CB 1.451 33.820 32.600 -0.385 0.000 1.705 133 M HN 0.362 nan 8.290 nan 0.000 0.451 134 I N 2.187 122.418 120.570 -0.565 0.000 2.478 134 I HA 0.340 4.507 4.170 -0.005 0.000 0.287 134 I C -1.462 174.310 176.117 -0.576 0.000 1.042 134 I CA -0.397 60.637 61.300 -0.444 0.000 1.067 134 I CB 1.726 39.594 38.000 -0.219 0.000 1.233 134 I HN 0.562 nan 8.210 nan 0.000 0.431 135 F N 5.331 125.272 119.950 -0.016 0.000 2.303 135 F HA 0.318 4.842 4.527 -0.005 0.000 0.368 135 F C 1.437 177.235 175.800 -0.004 0.000 1.105 135 F CA -0.433 57.573 58.000 0.010 0.000 1.153 135 F CB 0.567 39.604 39.000 0.062 0.000 1.362 135 F HN 0.500 nan 8.300 nan 0.000 0.511 136 E N 1.116 121.359 120.200 0.071 0.000 2.150 136 E HA -0.207 4.140 4.350 -0.005 0.000 0.193 136 E C 1.531 178.173 176.600 0.070 0.000 0.985 136 E CA 1.437 57.864 56.400 0.046 0.000 0.814 136 E CB 0.051 29.756 29.700 0.008 0.000 0.752 136 E HN 0.687 nan 8.360 nan 0.000 0.466 137 D N 0.206 120.663 120.400 0.096 0.000 2.117 137 D HA -0.154 4.483 4.640 -0.005 0.000 0.198 137 D C 1.900 178.263 176.300 0.105 0.000 0.982 137 D CA 1.884 55.940 54.000 0.093 0.000 0.828 137 D CB -0.849 40.005 40.800 0.091 0.000 0.967 137 D HN 0.203 nan 8.370 nan 0.000 0.464 138 T N -3.648 110.982 114.554 0.127 0.000 3.086 138 T HA 0.084 4.431 4.350 -0.005 0.000 0.250 138 T C 0.587 175.321 174.700 0.058 0.000 1.074 138 T CA 0.026 62.190 62.100 0.106 0.000 0.988 138 T CB -0.932 68.008 68.868 0.119 0.000 0.988 138 T HN 0.369 nan 8.240 nan 0.000 0.530 139 N N 0.690 119.429 118.700 0.064 0.000 2.714 139 N HA -0.129 4.608 4.740 -0.005 0.000 0.253 139 N C -1.134 174.360 175.510 -0.027 0.000 1.024 139 N CA 0.038 53.096 53.050 0.013 0.000 0.726 139 N CB -0.983 37.490 38.487 -0.023 0.000 0.908 139 N HN 0.554 nan 8.380 nan 0.000 0.542 140 L N 0.529 121.790 121.223 0.062 0.000 2.354 140 L HA 0.513 4.850 4.340 -0.005 0.000 0.264 140 L C -0.120 176.819 176.870 0.114 0.000 1.008 140 L CA -0.787 54.077 54.840 0.038 0.000 0.819 140 L CB 2.126 44.235 42.059 0.083 0.000 1.339 140 L HN 0.056 nan 8.230 nan 0.000 0.420 141 K N 2.111 122.518 120.400 0.013 0.000 2.345 141 K HA 0.661 4.978 4.320 -0.005 0.000 0.255 141 K C -1.813 174.765 176.600 -0.037 0.000 0.934 141 K CA -0.659 55.615 56.287 -0.021 0.000 0.801 141 K CB 1.972 34.437 32.500 -0.059 0.000 1.137 141 K HN 0.366 nan 8.250 nan 0.000 0.424 142 L N 3.090 124.275 121.223 -0.062 0.000 2.356 142 L HA 0.514 4.851 4.340 -0.005 0.000 0.277 142 L C -1.401 175.409 176.870 -0.101 0.000 0.996 142 L CA 0.120 54.880 54.840 -0.133 0.000 0.822 142 L CB 2.114 44.049 42.059 -0.208 0.000 1.256 142 L HN 0.667 nan 8.230 nan 0.000 0.413 143 T N 5.221 119.727 114.554 -0.081 0.000 2.841 143 T HA 0.426 4.773 4.350 -0.005 0.000 0.285 143 T C -0.765 173.919 174.700 -0.027 0.000 0.991 143 T CA -0.454 61.616 62.100 -0.050 0.000 0.966 143 T CB 1.441 70.286 68.868 -0.038 0.000 0.962 143 T HN 0.495 nan 8.240 nan 0.000 0.438 144 L N 4.712 125.930 121.223 -0.009 0.000 2.410 144 L HA 0.278 4.615 4.340 -0.005 0.000 0.273 144 L C 0.485 177.356 176.870 0.003 0.000 1.144 144 L CA 0.205 55.054 54.840 0.015 0.000 0.863 144 L CB -0.177 41.905 42.059 0.038 0.000 1.140 144 L HN 0.623 nan 8.230 nan 0.000 0.463 145 I N 2.208 122.780 120.570 0.003 0.000 3.039 145 I HA 0.189 4.356 4.170 -0.005 0.000 0.270 145 I C 0.632 176.750 176.117 0.001 0.000 1.150 145 I CA 0.900 62.200 61.300 0.001 0.000 1.448 145 I CB -0.497 37.505 38.000 0.003 0.000 1.197 145 I HN 0.771 nan 8.210 nan 0.000 0.450 146 S N 0.352 116.052 115.700 -0.000 0.000 2.547 146 S HA 0.532 4.999 4.470 -0.005 0.000 0.270 146 S C -0.999 173.597 174.600 -0.007 0.000 1.150 146 S CA -0.725 57.473 58.200 -0.003 0.000 0.850 146 S CB 2.999 66.195 63.200 -0.006 0.000 1.118 146 S HN 0.220 nan 8.310 nan 0.000 0.461 147 E N 0.932 121.128 120.200 -0.006 0.000 2.278 147 E HA 0.365 4.712 4.350 -0.005 0.000 0.272 147 E C -2.137 174.447 176.600 -0.026 0.000 0.890 147 E CA -0.423 55.972 56.400 -0.008 0.000 0.770 147 E CB 1.585 31.298 29.700 0.022 0.000 1.212 147 E HN 0.613 nan 8.360 nan 0.000 0.415 148 D N 5.483 125.854 120.400 -0.048 0.000 2.453 148 D HA 0.309 4.946 4.640 -0.005 0.000 0.238 148 D C -0.709 175.512 176.300 -0.132 0.000 1.088 148 D CA -0.450 53.506 54.000 -0.074 0.000 0.854 148 D CB 0.747 41.510 40.800 -0.063 0.000 1.076 148 D HN 0.489 nan 8.370 nan 0.000 0.533 149 I N 4.647 125.137 120.570 -0.135 0.000 2.297 149 I HA 0.163 4.330 4.170 -0.005 0.000 0.291 149 I C 0.813 176.774 176.117 -0.259 0.000 1.033 149 I CA -0.589 60.598 61.300 -0.187 0.000 1.253 149 I CB 0.653 38.581 38.000 -0.119 0.000 1.396 149 I HN -0.024 nan 8.210 nan 0.000 0.476 150 K N 3.544 123.676 120.400 -0.447 0.000 2.267 150 K HA 0.430 4.747 4.320 -0.005 0.000 0.236 150 K C 1.147 177.512 176.600 -0.392 0.000 1.030 150 K CA -0.545 55.451 56.287 -0.486 0.000 0.930 150 K CB 0.873 32.850 32.500 -0.872 0.000 1.182 150 K HN 0.498 nan 8.250 nan 0.000 0.474 151 S N 0.048 115.588 115.700 -0.267 0.000 2.356 151 S HA -0.196 4.271 4.470 -0.005 0.000 0.223 151 S C 1.887 176.438 174.600 -0.082 0.000 1.032 151 S CA 1.670 59.811 58.200 -0.098 0.000 1.005 151 S CB -0.613 62.628 63.200 0.069 0.000 0.867 151 S HN 0.705 nan 8.310 nan 0.000 0.449 152 Y N 0.469 120.706 120.300 -0.105 0.000 2.442 152 Y HA 0.577 5.124 4.550 -0.005 0.000 0.250 152 Y C 0.492 176.271 175.900 -0.200 0.000 1.113 152 Y CA -1.515 56.489 58.100 -0.160 0.000 1.273 152 Y CB -0.198 38.229 38.460 -0.055 0.000 1.138 152 Y HN 0.419 nan 8.280 nan 0.000 0.522 153 Y N -1.555 118.394 120.300 -0.586 0.000 2.689 153 Y HA 0.847 5.394 4.550 -0.005 0.000 0.333 153 Y C -1.322 174.447 175.900 -0.218 0.000 1.190 153 Y CA -1.758 56.145 58.100 -0.328 0.000 1.063 153 Y CB 1.415 39.884 38.460 0.015 0.000 1.294 153 Y HN -0.202 nan 8.280 nan 0.000 0.466 154 T N 1.744 116.344 114.554 0.076 0.000 2.952 154 T HA 0.580 4.927 4.350 -0.005 0.000 0.305 154 T C -1.681 173.117 174.700 0.164 0.000 1.064 154 T CA -0.665 61.414 62.100 -0.035 0.000 1.008 154 T CB 1.736 70.573 68.868 -0.053 0.000 1.078 154 T HN 0.631 nan 8.240 nan 0.000 0.459 155 V N 3.975 123.908 119.914 0.032 0.000 2.459 155 V HA 0.602 4.719 4.120 -0.005 0.000 0.295 155 V C -0.097 175.922 176.094 -0.125 0.000 1.029 155 V CA -0.862 61.361 62.300 -0.129 0.000 0.874 155 V CB 1.605 33.331 31.823 -0.160 0.000 0.985 155 V HN 0.703 nan 8.190 nan 0.000 0.438 156 R N 3.451 123.863 120.500 -0.146 0.000 2.599 156 R HA 0.552 4.889 4.340 -0.005 0.000 0.295 156 R C -0.999 175.254 176.300 -0.078 0.000 0.963 156 R CA -0.743 55.308 56.100 -0.082 0.000 0.883 156 R CB 2.468 32.715 30.300 -0.090 0.000 1.171 156 R HN 0.667 nan 8.270 nan 0.000 0.450 157 Q N 3.192 122.965 119.800 -0.044 0.000 2.314 157 Q HA 0.422 4.759 4.340 -0.005 0.000 0.259 157 Q C -0.658 175.341 176.000 -0.002 0.000 0.951 157 Q CA -0.302 55.491 55.803 -0.018 0.000 0.909 157 Q CB 1.525 30.257 28.738 -0.009 0.000 1.236 157 Q HN 0.329 nan 8.270 nan 0.000 0.444 158 L N 1.175 122.407 121.223 0.015 0.000 2.319 158 L HA 0.584 4.921 4.340 -0.005 0.000 0.267 158 L C -0.242 176.630 176.870 0.004 0.000 1.011 158 L CA -0.862 53.977 54.840 -0.002 0.000 0.818 158 L CB 1.892 43.938 42.059 -0.021 0.000 1.316 158 L HN 0.556 nan 8.230 nan 0.000 0.432 159 E N 1.786 121.976 120.200 -0.017 0.000 2.165 159 E HA 0.423 4.770 4.350 -0.005 0.000 0.266 159 E C -1.808 174.787 176.600 -0.007 0.000 0.889 159 E CA -0.801 55.605 56.400 0.010 0.000 0.756 159 E CB 2.119 31.827 29.700 0.013 0.000 1.131 159 E HN 0.330 nan 8.360 nan 0.000 0.411 160 L N 4.416 125.676 121.223 0.062 0.000 2.287 160 L HA 0.397 4.734 4.340 -0.005 0.000 0.287 160 L C -0.790 176.181 176.870 0.169 0.000 1.022 160 L CA -0.204 54.691 54.840 0.092 0.000 0.814 160 L CB 1.490 43.680 42.059 0.218 0.000 1.217 160 L HN 0.632 nan 8.230 nan 0.000 0.420 161 E N 3.946 124.159 120.200 0.022 0.000 2.199 161 E HA 0.254 4.601 4.350 -0.005 0.000 0.269 161 E C -0.995 175.425 176.600 -0.301 0.000 0.899 161 E CA -0.687 55.677 56.400 -0.059 0.000 0.772 161 E CB 1.156 30.833 29.700 -0.038 0.000 1.155 161 E HN 0.566 nan 8.360 nan 0.000 0.408 162 N N 5.962 124.329 118.700 -0.555 0.000 2.602 162 N HA 0.084 4.821 4.740 -0.005 0.000 0.238 162 N C 0.822 176.142 175.510 -0.317 0.000 1.084 162 N CA -0.020 52.590 53.050 -0.734 0.000 0.952 162 N CB 0.508 38.304 38.487 -1.151 0.000 1.244 162 N HN 0.721 nan 8.380 nan 0.000 0.512 163 L N 1.745 122.839 121.223 -0.215 0.000 2.263 163 L HA -0.183 4.154 4.340 -0.005 0.000 0.216 163 L C 1.872 178.686 176.870 -0.093 0.000 1.111 163 L CA 0.976 55.746 54.840 -0.117 0.000 0.773 163 L CB -0.398 41.611 42.059 -0.083 0.000 0.906 163 L HN 0.446 nan 8.230 nan 0.000 0.439 164 T N -1.330 113.153 114.554 -0.118 0.000 2.698 164 T HA -0.141 4.206 4.350 -0.005 0.000 0.260 164 T C 1.872 176.546 174.700 -0.043 0.000 1.044 164 T CA 1.988 64.047 62.100 -0.069 0.000 1.149 164 T CB -0.221 68.607 68.868 -0.067 0.000 0.864 164 T HN 0.523 nan 8.240 nan 0.000 0.419 165 T N -0.930 113.594 114.554 -0.050 0.000 3.081 165 T HA 0.164 4.511 4.350 -0.005 0.000 0.250 165 T C 0.948 175.657 174.700 0.014 0.000 1.100 165 T CA 0.238 62.343 62.100 0.008 0.000 1.038 165 T CB -0.210 68.699 68.868 0.069 0.000 0.962 165 T HN 0.432 nan 8.240 nan 0.000 0.516 166 Q N 0.083 119.868 119.800 -0.024 0.000 2.416 166 Q HA -0.189 4.148 4.340 -0.005 0.000 0.235 166 Q C -0.097 175.928 176.000 0.041 0.000 0.773 166 Q CA 0.976 56.776 55.803 -0.006 0.000 1.286 166 Q CB -1.432 27.310 28.738 0.007 0.000 1.556 166 Q HN 0.853 nan 8.270 nan 0.000 0.650 167 E N 0.254 120.507 120.200 0.087 0.000 2.366 167 E HA 0.288 4.635 4.350 -0.005 0.000 0.266 167 E C -0.638 176.131 176.600 0.283 0.000 1.051 167 E CA 0.229 56.763 56.400 0.223 0.000 0.884 167 E CB 0.984 30.917 29.700 0.388 0.000 1.006 167 E HN 0.003 nan 8.360 nan 0.000 0.417 168 T N 3.580 118.297 114.554 0.272 0.000 2.876 168 T HA 0.525 4.872 4.350 -0.005 0.000 0.289 168 T C -0.891 173.952 174.700 0.238 0.000 1.014 168 T CA -0.623 61.627 62.100 0.251 0.000 0.986 168 T CB 1.012 69.957 68.868 0.128 0.000 1.021 168 T HN 0.426 nan 8.240 nan 0.000 0.458 169 R N 1.283 121.937 120.500 0.257 0.000 2.771 169 R HA 0.464 4.801 4.340 -0.005 0.000 0.274 169 R C -1.028 175.340 176.300 0.113 0.000 0.987 169 R CA -0.941 55.243 56.100 0.139 0.000 0.908 169 R CB 2.291 32.626 30.300 0.060 0.000 1.213 169 R HN 0.560 nan 8.270 nan 0.000 0.468 170 E N 2.580 122.820 120.200 0.067 0.000 2.113 170 E HA 0.271 4.618 4.350 -0.005 0.000 0.273 170 E C -1.058 175.577 176.600 0.059 0.000 0.924 170 E CA -0.673 55.762 56.400 0.058 0.000 0.764 170 E CB 0.859 30.584 29.700 0.041 0.000 1.104 170 E HN 0.276 nan 8.360 nan 0.000 0.406 171 I N 5.039 125.667 120.570 0.097 0.000 2.359 171 I HA 0.222 4.389 4.170 -0.005 0.000 0.294 171 I C -0.229 175.973 176.117 0.142 0.000 0.987 171 I CA -0.388 61.001 61.300 0.149 0.000 1.225 171 I CB 1.366 39.542 38.000 0.294 0.000 1.366 171 I HN 0.528 nan 8.210 nan 0.000 0.466 172 L N 5.782 127.089 121.223 0.141 0.000 2.292 172 L HA 0.325 4.662 4.340 -0.005 0.000 0.284 172 L C -0.047 176.907 176.870 0.140 0.000 1.065 172 L CA -0.403 54.490 54.840 0.088 0.000 0.806 172 L CB 0.550 42.731 42.059 0.205 0.000 1.175 172 L HN 0.558 nan 8.230 nan 0.000 0.431 173 H N 4.696 123.680 119.070 -0.144 0.000 2.638 173 H HA 0.299 4.852 4.556 -0.005 0.000 0.303 173 H C -1.451 173.727 175.328 -0.249 0.000 1.034 173 H CA -0.613 55.386 56.048 -0.082 0.000 1.225 173 H CB 0.756 30.439 29.762 -0.133 0.000 1.394 173 H HN 0.317 nan 8.280 nan 0.000 0.477 174 F N 4.511 124.355 119.950 -0.177 0.000 2.391 174 F HA 0.197 4.721 4.527 -0.005 0.000 0.359 174 F C 0.614 176.495 175.800 0.136 0.000 1.122 174 F CA -0.457 57.562 58.000 0.031 0.000 1.120 174 F CB 0.645 39.556 39.000 -0.149 0.000 1.142 174 F HN 0.552 nan 8.300 nan 0.000 0.483 175 H N 3.811 123.037 119.070 0.260 0.000 2.587 175 H HA 0.223 4.776 4.556 -0.005 0.000 0.325 175 H C -1.463 173.932 175.328 0.111 0.000 1.012 175 H CA -0.958 55.153 56.048 0.104 0.000 1.213 175 H CB 0.796 30.574 29.762 0.027 0.000 1.431 175 H HN 0.652 nan 8.280 nan 0.000 0.492 176 Y N 5.433 125.668 120.300 -0.110 0.000 2.477 176 Y HA 0.048 4.595 4.550 -0.005 0.000 0.349 176 Y C 1.078 176.911 175.900 -0.112 0.000 0.977 176 Y CA -0.100 57.722 58.100 -0.463 0.000 1.214 176 Y CB 0.865 38.806 38.460 -0.866 0.000 1.124 176 Y HN 0.739 nan 8.280 nan 0.000 0.521 177 T N -1.470 112.807 114.554 -0.462 0.000 3.107 177 T HA -0.033 4.314 4.350 -0.005 0.000 0.249 177 T C 1.073 175.609 174.700 -0.274 0.000 1.096 177 T CA 0.738 62.609 62.100 -0.383 0.000 1.012 177 T CB -0.310 68.283 68.868 -0.458 0.000 0.977 177 T HN 0.636 nan 8.240 nan 0.000 0.527 178 T N -2.382 111.879 114.554 -0.489 0.000 3.176 178 T HA 0.206 4.553 4.350 -0.005 0.000 0.263 178 T C 0.064 174.746 174.700 -0.031 0.000 1.021 178 T CA -0.925 61.015 62.100 -0.266 0.000 0.905 178 T CB -0.402 68.307 68.868 -0.265 0.000 1.057 178 T HN 0.454 nan 8.240 nan 0.000 0.558 179 W N 4.803 126.122 121.300 0.031 0.000 2.253 179 W HA 0.303 4.960 4.660 -0.006 0.000 0.322 179 W C -2.376 174.138 176.519 -0.007 0.000 1.342 179 W CA -2.483 54.938 57.345 0.128 0.000 1.218 179 W CB 0.906 30.460 29.460 0.156 0.000 1.205 179 W HN 0.142 nan 8.180 nan 0.000 0.551 180 P HA -0.057 nan 4.420 nan 0.000 0.269 180 P C 0.298 177.693 177.300 0.159 0.000 1.215 180 P CA 0.315 63.453 63.100 0.063 0.000 0.780 180 P CB 1.206 32.873 31.700 -0.056 0.000 0.898 181 D N 0.176 120.584 120.400 0.014 0.000 2.144 181 D HA -0.030 4.607 4.640 -0.005 0.000 0.199 181 D C 0.233 176.290 176.300 -0.404 0.000 0.984 181 D CA 1.541 55.412 54.000 -0.214 0.000 0.834 181 D CB -0.260 40.336 40.800 -0.341 0.000 0.955 181 D HN 0.320 nan 8.370 nan 0.000 0.465 182 F N -1.026 118.966 119.950 0.069 0.000 2.546 182 F HA 0.539 5.063 4.527 -0.005 0.000 0.320 182 F C 1.325 177.144 175.800 0.032 0.000 1.076 182 F CA -0.361 57.666 58.000 0.044 0.000 0.928 182 F CB 1.816 40.824 39.000 0.013 0.000 1.189 182 F HN 0.084 nan 8.300 nan 0.000 0.465 183 G N 0.795 109.732 108.800 0.228 0.000 2.569 183 G HA2 0.021 3.978 3.960 -0.005 0.000 0.259 183 G HA3 0.021 3.978 3.960 -0.005 0.000 0.259 183 G C -0.885 174.050 174.900 0.058 0.000 1.263 183 G CA -0.365 44.789 45.100 0.090 0.000 0.928 183 G HN 1.462 nan 8.290 nan 0.000 0.572 184 V N -3.158 116.642 119.914 -0.191 0.000 3.158 184 V HA 0.892 5.009 4.120 -0.005 0.000 0.315 184 V C -2.356 173.218 176.094 -0.867 0.000 1.148 184 V CA -1.799 60.128 62.300 -0.620 0.000 1.042 184 V CB 1.590 33.003 31.823 -0.682 0.000 1.101 184 V HN 0.807 nan 8.190 nan 0.000 0.448 185 P HA 0.156 nan 4.420 nan 0.000 0.268 185 P C 0.504 177.549 177.300 -0.425 0.000 1.208 185 P CA 0.033 62.613 63.100 -0.867 0.000 0.777 185 P CB 0.410 31.558 31.700 -0.921 0.000 0.875 186 E N 0.107 120.174 120.200 -0.221 0.000 2.112 186 E HA -0.038 4.309 4.350 -0.005 0.000 0.190 186 E C 0.427 177.016 176.600 -0.019 0.000 0.979 186 E CA 0.968 57.309 56.400 -0.099 0.000 0.814 186 E CB -0.189 29.466 29.700 -0.075 0.000 0.762 186 E HN 0.311 nan 8.360 nan 0.000 0.460 187 S N 1.435 117.132 115.700 -0.005 0.000 2.538 187 S HA 0.310 4.777 4.470 -0.005 0.000 0.288 187 S C -2.210 172.454 174.600 0.107 0.000 1.108 187 S CA -1.648 56.573 58.200 0.035 0.000 0.971 187 S CB 2.030 65.223 63.200 -0.012 0.000 1.041 187 S HN -0.191 nan 8.310 nan 0.000 0.483 188 P HA 0.102 nan 4.420 nan 0.000 0.237 188 P C 1.276 178.575 177.300 -0.002 0.000 1.178 188 P CA 0.524 63.636 63.100 0.021 0.000 0.766 188 P CB -0.043 31.481 31.700 -0.294 0.000 0.876 189 A N 1.132 123.921 122.820 -0.051 0.000 1.869 189 A HA -0.234 4.083 4.320 -0.005 0.000 0.218 189 A C 2.556 180.045 177.584 -0.158 0.000 1.203 189 A CA 2.630 54.591 52.037 -0.126 0.000 0.638 189 A CB -1.637 17.290 19.000 -0.122 0.000 0.831 189 A HN 0.221 nan 8.150 nan 0.000 0.450 190 S N -1.482 114.137 115.700 -0.135 0.000 2.359 190 S HA -0.137 4.330 4.470 -0.005 0.000 0.224 190 S C 1.685 176.355 174.600 0.116 0.000 1.035 190 S CA 1.504 59.554 58.200 -0.251 0.000 1.018 190 S CB -0.543 62.577 63.200 -0.134 0.000 0.876 190 S HN 0.544 nan 8.310 nan 0.000 0.448 191 F N 2.201 122.187 119.950 0.059 0.000 2.091 191 F HA -0.123 4.401 4.527 -0.005 0.000 0.299 191 F C 1.892 177.668 175.800 -0.039 0.000 1.103 191 F CA 1.286 59.287 58.000 0.002 0.000 1.228 191 F CB -0.531 38.494 39.000 0.042 0.000 0.984 191 F HN 0.109 nan 8.300 nan 0.000 0.477 192 L N -0.107 121.022 121.223 -0.157 0.000 2.083 192 L HA -0.278 4.059 4.340 -0.005 0.000 0.209 192 L C 2.296 178.701 176.870 -0.774 0.000 1.083 192 L CA 1.258 55.745 54.840 -0.587 0.000 0.752 192 L CB -0.801 40.910 42.059 -0.579 0.000 0.899 192 L HN 0.186 nan 8.230 nan 0.000 0.433 193 N N -0.186 118.306 118.700 -0.347 0.000 2.142 193 N HA -0.211 4.526 4.740 -0.005 0.000 0.186 193 N C 1.775 177.305 175.510 0.033 0.000 1.023 193 N CA 1.300 54.295 53.050 -0.093 0.000 0.852 193 N CB -0.398 38.133 38.487 0.075 0.000 0.998 193 N HN 0.201 nan 8.380 nan 0.000 0.424 194 F N 2.107 122.054 119.950 -0.005 0.000 2.095 194 F HA -0.172 4.352 4.527 -0.005 0.000 0.298 194 F C 2.197 177.880 175.800 -0.195 0.000 1.104 194 F CA 0.877 58.828 58.000 -0.082 0.000 1.232 194 F CB -0.584 38.498 39.000 0.136 0.000 0.987 194 F HN -0.037 nan 8.300 nan 0.000 0.475 195 L N 0.121 121.142 121.223 -0.336 0.000 2.012 195 L HA -0.223 4.114 4.340 -0.005 0.000 0.210 195 L C 2.290 179.017 176.870 -0.239 0.000 1.073 195 L CA 2.009 56.606 54.840 -0.404 0.000 0.748 195 L CB -1.338 40.358 42.059 -0.604 0.000 0.891 195 L HN 0.266 nan 8.230 nan 0.000 0.431 196 F N -0.548 119.280 119.950 -0.204 0.000 2.171 196 F HA -0.218 4.306 4.527 -0.005 0.000 0.300 196 F C 2.365 178.061 175.800 -0.174 0.000 1.090 196 F CA 0.409 58.326 58.000 -0.138 0.000 1.293 196 F CB -0.310 38.672 39.000 -0.031 0.000 1.013 196 F HN 0.071 nan 8.300 nan 0.000 0.486 197 K N 0.587 120.959 120.400 -0.046 0.000 2.057 197 K HA -0.133 4.184 4.320 -0.005 0.000 0.207 197 K C 2.059 178.452 176.600 -0.346 0.000 1.049 197 K CA 1.034 57.252 56.287 -0.115 0.000 0.931 197 K CB -0.958 31.418 32.500 -0.207 0.000 0.714 197 K HN 0.166 nan 8.250 nan 0.000 0.440 198 V N 1.420 120.911 119.914 -0.706 0.000 2.295 198 V HA -0.241 3.876 4.120 -0.005 0.000 0.246 198 V C 2.514 178.319 176.094 -0.481 0.000 1.049 198 V CA 1.692 63.371 62.300 -1.034 0.000 1.024 198 V CB -0.485 30.847 31.823 -0.819 0.000 0.648 198 V HN 0.302 nan 8.190 nan 0.000 0.447 199 R N -0.136 120.218 120.500 -0.243 0.000 2.083 199 R HA -0.219 4.118 4.340 -0.005 0.000 0.237 199 R C 2.361 178.607 176.300 -0.091 0.000 1.137 199 R CA 1.974 58.002 56.100 -0.119 0.000 0.951 199 R CB -0.365 29.912 30.300 -0.038 0.000 0.851 199 R HN 0.615 nan 8.270 nan 0.000 0.434 200 E N 0.186 120.345 120.200 -0.069 0.000 2.118 200 E HA -0.174 4.173 4.350 -0.005 0.000 0.195 200 E C 2.002 178.606 176.600 0.007 0.000 0.992 200 E CA 1.594 57.983 56.400 -0.018 0.000 0.804 200 E CB -0.017 29.696 29.700 0.023 0.000 0.741 200 E HN 0.361 nan 8.360 nan 0.000 0.458 201 S N -0.726 114.969 115.700 -0.008 0.000 2.442 201 S HA -0.065 4.402 4.470 -0.005 0.000 0.236 201 S C 1.765 176.398 174.600 0.056 0.000 1.007 201 S CA 0.840 59.087 58.200 0.078 0.000 0.965 201 S CB -0.094 63.211 63.200 0.175 0.000 0.773 201 S HN 0.428 nan 8.310 nan 0.000 0.504 202 G N 0.162 108.972 108.800 0.017 0.000 2.157 202 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.248 202 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.248 202 G C 0.877 175.839 174.900 0.102 0.000 0.979 202 G CA 0.451 45.593 45.100 0.072 0.000 0.650 202 G HN 0.610 nan 8.290 nan 0.000 0.529 203 S N -0.278 115.417 115.700 -0.007 0.000 2.447 203 S HA 0.122 4.589 4.470 -0.005 0.000 0.233 203 S C 2.146 176.740 174.600 -0.011 0.000 1.006 203 S CA 1.191 59.368 58.200 -0.039 0.000 0.957 203 S CB -0.084 63.069 63.200 -0.078 0.000 0.773 203 S HN 0.529 nan 8.310 nan 0.000 0.507 204 L N 0.521 121.726 121.223 -0.030 0.000 2.463 204 L HA 0.173 4.510 4.340 -0.005 0.000 0.219 204 L C 0.726 177.561 176.870 -0.058 0.000 1.088 204 L CA -0.017 54.787 54.840 -0.060 0.000 0.849 204 L CB -0.308 41.705 42.059 -0.077 0.000 1.012 204 L HN 0.083 nan 8.230 nan 0.000 0.468 205 S N 1.045 116.741 115.700 -0.006 0.000 2.563 205 S HA 0.030 4.497 4.470 -0.005 0.000 0.284 205 S C -1.393 173.176 174.600 -0.052 0.000 1.331 205 S CA -0.838 57.345 58.200 -0.029 0.000 1.047 205 S CB 0.887 64.078 63.200 -0.015 0.000 0.859 205 S HN -0.000 nan 8.310 nan 0.000 0.514 206 P HA -0.171 nan 4.420 nan 0.000 0.218 206 P C 1.493 178.713 177.300 -0.133 0.000 1.146 206 P CA 0.845 63.882 63.100 -0.105 0.000 0.813 206 P CB 0.031 31.673 31.700 -0.097 0.000 0.778 207 E N -0.435 119.638 120.200 -0.212 0.000 2.338 207 E HA -0.165 4.182 4.350 -0.005 0.000 0.197 207 E C 0.098 176.489 176.600 -0.348 0.000 1.007 207 E CA 1.044 57.263 56.400 -0.302 0.000 0.849 207 E CB -0.912 28.549 29.700 -0.399 0.000 0.774 207 E HN 0.413 nan 8.360 nan 0.000 0.506 208 H N -0.347 118.686 119.070 -0.063 0.000 2.615 208 H HA 0.548 5.101 4.556 -0.005 0.000 0.346 208 H C 0.715 175.995 175.328 -0.080 0.000 1.200 208 H CA -0.470 55.538 56.048 -0.067 0.000 1.264 208 H CB 1.420 31.150 29.762 -0.053 0.000 1.699 208 H HN 0.146 nan 8.280 nan 0.000 0.567 209 G N 0.312 109.148 108.800 0.061 0.000 2.631 209 G HA2 0.177 4.134 3.960 -0.005 0.000 0.271 209 G HA3 0.177 4.134 3.960 -0.005 0.000 0.271 209 G C -2.302 172.581 174.900 -0.029 0.000 1.302 209 G CA -1.005 44.084 45.100 -0.019 0.000 1.002 209 G HN 0.370 nan 8.290 nan 0.000 0.519 210 P HA 0.175 nan 4.420 nan 0.000 0.271 210 P C 0.047 177.321 177.300 -0.043 0.000 1.216 210 P CA -0.431 62.625 63.100 -0.073 0.000 0.776 210 P CB 1.269 32.925 31.700 -0.073 0.000 0.881 211 V N 5.290 125.188 119.914 -0.026 0.000 2.655 211 V HA 0.032 4.149 4.120 -0.005 0.000 0.300 211 V C -0.127 175.994 176.094 0.044 0.000 1.044 211 V CA 0.030 62.343 62.300 0.021 0.000 1.095 211 V CB 0.568 32.431 31.823 0.066 0.000 0.952 211 V HN 0.162 nan 8.190 nan 0.000 0.485 212 V N 7.511 127.432 119.914 0.012 0.000 2.461 212 V HA 0.355 4.472 4.120 -0.005 0.000 0.275 212 V C 0.026 176.149 176.094 0.048 0.000 1.047 212 V CA -0.146 62.154 62.300 0.000 0.000 0.955 212 V CB 1.399 33.165 31.823 -0.096 0.000 0.988 212 V HN 0.680 nan 8.190 nan 0.000 0.471 213 V N 5.657 125.606 119.914 0.058 0.000 2.531 213 V HA 0.621 4.738 4.120 -0.005 0.000 0.301 213 V C -0.450 175.677 176.094 0.055 0.000 1.034 213 V CA -0.566 61.729 62.300 -0.009 0.000 0.865 213 V CB 1.685 33.498 31.823 -0.016 0.000 0.995 213 V HN 1.180 nan 8.190 nan 0.000 0.424 217 A N 0.826 123.783 122.820 0.229 0.000 2.081 217 A HA 0.584 4.901 4.320 -0.005 0.000 0.214 217 A C 1.667 179.318 177.584 0.111 0.000 1.158 217 A CA 1.300 53.487 52.037 0.249 0.000 0.724 217 A CB -0.852 18.179 19.000 0.051 0.000 0.826 217 A HN 1.887 nan 8.150 nan 0.000 0.463 218 G N -0.247 108.592 108.800 0.064 0.000 2.248 218 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.263 218 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.263 218 G C 0.497 175.405 174.900 0.013 0.000 1.082 218 G CA 0.813 45.938 45.100 0.043 0.000 0.863 218 G HN 1.492 nan 8.290 nan 0.000 0.495 219 I N -5.610 114.954 120.570 -0.010 0.000 5.119 219 I HA 0.379 4.546 4.170 -0.005 0.000 0.327 219 I C 1.787 177.891 176.117 -0.021 0.000 1.185 219 I CA 0.809 62.104 61.300 -0.008 0.000 1.452 219 I CB -0.452 37.545 38.000 -0.004 0.000 1.617 219 I HN 0.154 nan 8.210 nan 0.000 0.531 220 G N 2.241 110.999 108.800 -0.071 0.000 2.679 220 G HA2 -0.063 3.894 3.960 -0.005 0.000 0.214 220 G HA3 -0.063 3.894 3.960 -0.005 0.000 0.214 220 G C 1.533 176.333 174.900 -0.166 0.000 1.315 220 G CA 0.935 45.967 45.100 -0.114 0.000 0.836 220 G HN 0.293 nan 8.290 nan 0.000 0.580 221 R N 0.365 120.659 120.500 -0.344 0.000 2.148 221 R HA 0.060 4.397 4.340 -0.005 0.000 0.227 221 R C 2.915 179.159 176.300 -0.092 0.000 1.103 221 R CA 1.124 56.940 56.100 -0.475 0.000 0.983 221 R CB -0.246 29.507 30.300 -0.911 0.000 0.874 221 R HN 0.272 nan 8.270 nan 0.000 0.451 222 S N 0.241 115.901 115.700 -0.067 0.000 2.402 222 S HA -0.074 4.393 4.470 -0.005 0.000 0.229 222 S C 1.991 176.639 174.600 0.081 0.000 1.021 222 S CA 1.225 59.439 58.200 0.023 0.000 0.974 222 S CB -0.216 62.980 63.200 -0.008 0.000 0.800 222 S HN 0.619 nan 8.310 nan 0.000 0.484 223 G N 1.570 110.399 108.800 0.048 0.000 2.404 223 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.215 223 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.215 223 G C 1.462 176.426 174.900 0.105 0.000 1.174 223 G CA 1.416 46.551 45.100 0.059 0.000 0.780 223 G HN 0.480 nan 8.290 nan 0.000 0.537 224 T N 1.026 115.675 114.554 0.157 0.000 2.665 224 T HA -0.202 4.145 4.350 -0.005 0.000 0.268 224 T C 1.928 176.857 174.700 0.382 0.000 1.035 224 T CA 1.361 63.608 62.100 0.244 0.000 1.151 224 T CB -0.356 68.664 68.868 0.254 0.000 0.862 224 T HN 0.212 nan 8.240 nan 0.000 0.438 225 F N 1.545 121.699 119.950 0.340 0.000 2.046 225 F HA -0.204 4.320 4.527 -0.005 0.000 0.297 225 F C 2.583 178.375 175.800 -0.014 0.000 1.123 225 F CA 1.042 59.191 58.000 0.248 0.000 1.199 225 F CB -0.850 38.233 39.000 0.139 0.000 0.972 225 F HN 0.185 nan 8.300 nan 0.000 0.474 226 C N 0.116 119.362 119.300 -0.089 0.000 2.429 226 C HA -0.136 4.321 4.460 -0.005 0.000 0.277 226 C C 2.651 177.455 174.990 -0.310 0.000 1.262 226 C CA 0.813 59.502 59.018 -0.549 0.000 1.733 226 C CB -1.561 25.701 27.740 -0.795 0.000 2.010 226 C HN 0.650 nan 8.230 nan 0.000 0.483 227 L N 1.966 123.119 121.223 -0.118 0.000 2.046 227 L HA -0.009 4.328 4.340 -0.005 0.000 0.208 227 L C 2.546 179.387 176.870 -0.050 0.000 1.077 227 L CA 2.314 57.129 54.840 -0.041 0.000 0.747 227 L CB -0.940 41.137 42.059 0.030 0.000 0.896 227 L HN 0.255 nan 8.230 nan 0.000 0.432 228 A N -0.815 121.974 122.820 -0.052 0.000 1.898 228 A HA -0.241 4.076 4.320 -0.005 0.000 0.216 228 A C 2.076 179.588 177.584 -0.119 0.000 1.181 228 A CA 1.670 53.664 52.037 -0.072 0.000 0.620 228 A CB -0.996 17.993 19.000 -0.019 0.000 0.819 228 A HN 0.565 nan 8.150 nan 0.000 0.442 229 D N -0.878 119.394 120.400 -0.212 0.000 2.092 229 D HA -0.130 4.507 4.640 -0.005 0.000 0.193 229 D C 1.954 178.235 176.300 -0.031 0.000 0.994 229 D CA 2.184 56.080 54.000 -0.173 0.000 0.828 229 D CB -0.250 40.397 40.800 -0.254 0.000 0.963 229 D HN 0.334 nan 8.370 nan 0.000 0.450 230 T N -0.897 113.670 114.554 0.021 0.000 2.708 230 T HA -0.164 4.183 4.350 -0.005 0.000 0.266 230 T C 2.248 176.957 174.700 0.015 0.000 1.037 230 T CA 1.350 63.487 62.100 0.061 0.000 1.146 230 T CB -0.754 68.173 68.868 0.099 0.000 0.865 230 T HN 0.295 nan 8.240 nan 0.000 0.435 231 C N 1.089 120.383 119.300 -0.009 0.000 2.413 231 C HA 0.007 4.464 4.460 -0.005 0.000 0.277 231 C C 2.698 177.676 174.990 -0.020 0.000 1.265 231 C CA 0.475 59.480 59.018 -0.022 0.000 1.752 231 C CB -1.449 26.260 27.740 -0.051 0.000 1.998 231 C HN 0.520 nan 8.230 nan 0.000 0.489 232 L N -0.311 120.902 121.223 -0.017 0.000 2.109 232 L HA -0.111 4.226 4.340 -0.005 0.000 0.207 232 L C 2.566 179.436 176.870 0.001 0.000 1.086 232 L CA 1.113 55.954 54.840 0.001 0.000 0.760 232 L CB -0.581 41.497 42.059 0.032 0.000 0.910 232 L HN 0.381 nan 8.230 nan 0.000 0.437 233 L N -0.406 120.816 121.223 -0.003 0.000 2.046 233 L HA -0.231 4.106 4.340 -0.005 0.000 0.208 233 L C 2.522 179.385 176.870 -0.011 0.000 1.077 233 L CA 1.230 56.064 54.840 -0.010 0.000 0.747 233 L CB -0.172 41.881 42.059 -0.010 0.000 0.896 233 L HN 0.255 nan 8.230 nan 0.000 0.432 234 L N -1.109 120.111 121.223 -0.005 0.000 1.994 234 L HA -0.272 4.065 4.340 -0.005 0.000 0.208 234 L C 2.612 179.477 176.870 -0.009 0.000 1.071 234 L CA 1.456 56.293 54.840 -0.004 0.000 0.745 234 L CB -0.414 41.646 42.059 0.002 0.000 0.892 234 L HN 0.300 nan 8.230 nan 0.000 0.431 235 M N -0.692 118.902 119.600 -0.011 0.000 2.267 235 M HA -0.232 4.245 4.480 -0.005 0.000 0.263 235 M C 1.571 177.862 176.300 -0.015 0.000 1.063 235 M CA 1.424 56.717 55.300 -0.012 0.000 1.090 235 M CB -0.446 32.147 32.600 -0.013 0.000 1.392 235 M HN 0.163 nan 8.290 nan 0.000 0.422 236 D N 0.696 121.086 120.400 -0.017 0.000 2.277 236 D HA -0.096 4.541 4.640 -0.005 0.000 0.208 236 D C 1.711 177.995 176.300 -0.027 0.000 0.962 236 D CA 0.959 54.944 54.000 -0.025 0.000 0.865 236 D CB 0.241 41.023 40.800 -0.029 0.000 0.939 236 D HN 0.493 nan 8.370 nan 0.000 0.510 237 K N -1.422 118.965 120.400 -0.021 0.000 2.412 237 K HA 0.228 4.545 4.320 -0.005 0.000 0.202 237 K C 0.629 177.219 176.600 -0.016 0.000 1.102 237 K CA -0.433 55.841 56.287 -0.021 0.000 1.027 237 K CB 0.708 33.195 32.500 -0.021 0.000 0.931 237 K HN -0.212 nan 8.250 nan 0.000 0.557 238 R N 1.578 122.071 120.500 -0.012 0.000 2.410 238 R HA 0.219 4.556 4.340 -0.005 0.000 0.288 238 R C 0.639 176.934 176.300 -0.009 0.000 1.051 238 R CA -0.181 55.914 56.100 -0.008 0.000 1.021 238 R CB 0.954 31.252 30.300 -0.004 0.000 1.032 238 R HN 0.039 nan 8.270 nan 0.000 0.481 239 K N 0.608 121.003 120.400 -0.007 0.000 2.074 239 K HA -0.190 4.127 4.320 -0.005 0.000 0.209 239 K C 0.207 176.804 176.600 -0.006 0.000 1.048 239 K CA 1.532 57.815 56.287 -0.007 0.000 0.926 239 K CB 0.046 32.542 32.500 -0.005 0.000 0.713 239 K HN 0.440 nan 8.250 nan 0.000 0.444 240 D N -0.582 119.816 120.400 -0.003 0.000 2.462 240 D HA 0.153 4.790 4.640 -0.005 0.000 0.249 240 D C -2.208 174.091 176.300 -0.001 0.000 1.117 240 D CA -2.535 51.464 54.000 -0.001 0.000 0.900 240 D CB 1.449 42.250 40.800 0.002 0.000 1.039 240 D HN -0.199 nan 8.370 nan 0.000 0.516 241 P HA -0.169 nan 4.420 nan 0.000 0.217 241 P C 1.207 178.506 177.300 -0.003 0.000 1.148 241 P CA 1.121 64.217 63.100 -0.005 0.000 0.828 241 P CB 0.141 31.836 31.700 -0.008 0.000 0.783 242 S N -1.214 114.487 115.700 0.002 0.000 2.547 242 S HA -0.072 4.395 4.470 -0.005 0.000 0.235 242 S C 1.782 176.387 174.600 0.009 0.000 0.980 242 S CA 0.975 59.179 58.200 0.007 0.000 0.941 242 S CB -1.325 61.883 63.200 0.012 0.000 0.763 242 S HN 0.251 nan 8.310 nan 0.000 0.532 243 S N 0.477 116.181 115.700 0.006 0.000 2.562 243 S HA 0.171 4.638 4.470 -0.005 0.000 0.221 243 S C 0.508 175.113 174.600 0.008 0.000 0.975 243 S CA -0.274 57.931 58.200 0.009 0.000 0.918 243 S CB -0.560 62.645 63.200 0.009 0.000 0.772 243 S HN 0.293 nan 8.310 nan 0.000 0.531 244 V N 3.432 123.346 119.914 0.000 0.000 2.446 244 V HA 0.225 4.342 4.120 -0.005 0.000 0.276 244 V C -0.046 176.040 176.094 -0.013 0.000 1.030 244 V CA -0.148 62.148 62.300 -0.006 0.000 1.033 244 V CB 0.569 32.381 31.823 -0.017 0.000 0.993 244 V HN 0.369 nan 8.190 nan 0.000 0.477 245 D N 5.318 125.717 120.400 -0.001 0.000 2.427 245 D HA 0.255 4.892 4.640 -0.005 0.000 0.226 245 D C 1.032 177.325 176.300 -0.011 0.000 1.076 245 D CA -0.562 53.440 54.000 0.003 0.000 0.849 245 D CB 1.171 41.991 40.800 0.033 0.000 1.052 245 D HN 0.220 nan 8.370 nan 0.000 0.515 246 I N 3.762 124.281 120.570 -0.086 0.000 2.151 246 I HA -0.301 3.866 4.170 -0.005 0.000 0.243 246 I C 2.037 178.176 176.117 0.038 0.000 1.080 246 I CA 1.305 62.543 61.300 -0.103 0.000 1.339 246 I CB -0.775 36.991 38.000 -0.390 0.000 1.039 246 I HN 0.462 nan 8.210 nan 0.000 0.409 247 K N 1.248 121.712 120.400 0.107 0.000 2.103 247 K HA -0.217 4.100 4.320 -0.005 0.000 0.207 247 K C 2.032 178.703 176.600 0.117 0.000 1.048 247 K CA 1.831 58.217 56.287 0.165 0.000 0.930 247 K CB -0.280 32.334 32.500 0.190 0.000 0.716 247 K HN 0.521 nan 8.250 nan 0.000 0.444 248 K N 0.734 121.187 120.400 0.088 0.000 2.103 248 K HA -0.045 4.272 4.320 -0.005 0.000 0.204 248 K C 1.907 178.560 176.600 0.088 0.000 1.052 248 K CA 1.175 57.510 56.287 0.079 0.000 0.945 248 K CB -0.194 32.343 32.500 0.062 0.000 0.722 248 K HN -0.118 nan 8.250 nan 0.000 0.443 249 V N 1.701 121.662 119.914 0.079 0.000 2.379 249 V HA -0.194 3.923 4.120 -0.005 0.000 0.245 249 V C 2.329 178.491 176.094 0.114 0.000 1.044 249 V CA 1.258 63.610 62.300 0.088 0.000 1.036 249 V CB -0.545 31.312 31.823 0.058 0.000 0.664 249 V HN 0.283 nan 8.190 nan 0.000 0.453 250 L N -0.031 121.261 121.223 0.116 0.000 2.042 250 L HA -0.155 4.182 4.340 -0.005 0.000 0.210 250 L C 2.179 179.141 176.870 0.154 0.000 1.076 250 L CA 1.942 56.865 54.840 0.139 0.000 0.749 250 L CB -0.573 41.584 42.059 0.165 0.000 0.893 250 L HN 0.211 nan 8.230 nan 0.000 0.432 251 L N -0.734 120.572 121.223 0.139 0.000 2.141 251 L HA -0.154 4.183 4.340 -0.005 0.000 0.209 251 L C 2.517 179.483 176.870 0.160 0.000 1.094 251 L CA 1.112 56.031 54.840 0.132 0.000 0.763 251 L CB -0.516 41.600 42.059 0.096 0.000 0.908 251 L HN 0.328 nan 8.230 nan 0.000 0.437 252 E N 0.437 120.740 120.200 0.172 0.000 2.106 252 E HA -0.196 4.151 4.350 -0.005 0.000 0.192 252 E C 2.202 179.017 176.600 0.357 0.000 0.984 252 E CA 1.459 57.995 56.400 0.226 0.000 0.806 252 E CB -0.070 29.753 29.700 0.205 0.000 0.750 252 E HN 0.340 nan 8.360 nan 0.000 0.458 253 M N -0.435 119.351 119.600 0.311 0.000 2.156 253 M HA -0.024 4.453 4.480 -0.005 0.000 0.264 253 M C 2.017 178.567 176.300 0.417 0.000 1.067 253 M CA 1.191 56.717 55.300 0.377 0.000 1.131 253 M CB -0.074 32.651 32.600 0.209 0.000 1.368 253 M HN -0.045 nan 8.290 nan 0.000 0.416 254 R N 0.247 120.928 120.500 0.302 0.000 2.357 254 R HA -0.067 4.270 4.340 -0.005 0.000 0.202 254 R C 1.591 178.154 176.300 0.439 0.000 1.047 254 R CA 0.597 56.885 56.100 0.313 0.000 1.034 254 R CB -0.142 30.296 30.300 0.229 0.000 0.875 254 R HN 0.375 nan 8.270 nan 0.000 0.473 255 K N -0.696 119.909 120.400 0.342 0.000 2.305 255 K HA -0.003 4.314 4.320 -0.005 0.000 0.199 255 K C 0.823 177.527 176.600 0.173 0.000 1.047 255 K CA 0.896 57.316 56.287 0.223 0.000 0.976 255 K CB 0.267 32.657 32.500 -0.183 0.000 0.765 255 K HN 0.134 nan 8.250 nan 0.000 0.474 256 F N -0.048 120.177 119.950 0.459 0.000 2.622 256 F HA 0.220 4.744 4.527 -0.005 0.000 0.288 256 F C 0.846 176.736 175.800 0.149 0.000 1.120 256 F CA -0.206 57.977 58.000 0.305 0.000 1.423 256 F CB 0.578 39.678 39.000 0.167 0.000 1.127 256 F HN -0.243 nan 8.300 nan 0.000 0.588 257 R N 1.044 121.676 120.500 0.219 0.000 2.566 257 R HA 0.420 4.757 4.340 -0.005 0.000 0.271 257 R C -0.795 175.391 176.300 -0.190 0.000 1.071 257 R CA -0.722 55.250 56.100 -0.214 0.000 0.915 257 R CB 1.687 31.945 30.300 -0.069 0.000 1.228 257 R HN 0.097 nan 8.270 nan 0.000 0.449 258 M N 1.540 120.848 119.600 -0.488 0.000 2.202 258 M HA 0.406 4.883 4.480 -0.005 0.000 0.316 258 M C 1.039 177.328 176.300 -0.018 0.000 1.138 258 M CA 1.066 56.294 55.300 -0.121 0.000 1.151 258 M CB 0.689 33.218 32.600 -0.118 0.000 1.422 258 M HN 0.788 nan 8.290 nan 0.000 0.471 259 G N 1.010 109.845 108.800 0.057 0.000 2.205 259 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.269 259 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.269 259 G C 0.139 175.092 174.900 0.089 0.000 0.977 259 G CA 0.550 45.692 45.100 0.070 0.000 0.652 259 G HN 0.805 nan 8.290 nan 0.000 0.539 260 L N 0.697 121.972 121.223 0.087 0.000 2.653 260 L HA 0.121 4.458 4.340 -0.005 0.000 0.288 260 L C 1.169 178.125 176.870 0.143 0.000 1.243 260 L CA 0.247 55.142 54.840 0.093 0.000 0.906 260 L CB -0.071 42.048 42.059 0.100 0.000 1.154 260 L HN 0.317 nan 8.230 nan 0.000 0.498 261 I N 2.614 123.254 120.570 0.116 0.000 7.815 261 I HA -0.242 3.925 4.170 -0.005 0.000 0.126 261 I C 0.978 177.207 176.117 0.186 0.000 1.845 261 I CA 0.555 61.941 61.300 0.143 0.000 2.040 261 I CB -0.936 37.207 38.000 0.239 0.000 3.716 261 I HN 0.905 nan 8.210 nan 0.000 0.170 262 Q N 2.314 122.150 119.800 0.061 0.000 2.425 262 Q HA 0.078 4.415 4.340 -0.005 0.000 0.204 262 Q C 0.798 176.772 176.000 -0.044 0.000 0.933 262 Q CA 1.216 57.064 55.803 0.076 0.000 0.939 262 Q CB 0.572 29.306 28.738 -0.006 0.000 1.044 262 Q HN 0.867 nan 8.270 nan 0.000 0.513 263 T N -5.076 109.269 114.554 -0.348 0.000 2.923 263 T HA 0.572 4.919 4.350 -0.005 0.000 0.311 263 T C 0.486 174.597 174.700 -0.982 0.000 1.183 263 T CA -0.394 61.348 62.100 -0.596 0.000 1.020 263 T CB 1.632 70.356 68.868 -0.240 0.000 1.165 263 T HN -0.065 nan 8.240 nan 0.000 0.482 264 A N 0.733 122.982 122.820 -0.952 0.000 2.076 264 A HA -0.073 4.244 4.320 -0.005 0.000 0.220 264 A C 1.894 179.282 177.584 -0.328 0.000 1.160 264 A CA 1.708 53.452 52.037 -0.489 0.000 0.653 264 A CB -0.795 18.195 19.000 -0.017 0.000 0.801 264 A HN 0.934 nan 8.150 nan 0.000 0.455 265 D N -0.879 119.339 120.400 -0.304 0.000 2.194 265 D HA -0.077 4.560 4.640 -0.005 0.000 0.204 265 D C 2.040 178.217 176.300 -0.204 0.000 0.964 265 D CA 0.883 54.727 54.000 -0.259 0.000 0.846 265 D CB 0.003 40.705 40.800 -0.164 0.000 0.962 265 D HN 0.619 nan 8.370 nan 0.000 0.490 266 Q N 0.047 119.752 119.800 -0.159 0.000 2.172 266 Q HA -0.088 4.249 4.340 -0.005 0.000 0.200 266 Q C 2.193 178.212 176.000 0.032 0.000 0.964 266 Q CA 0.302 56.102 55.803 -0.006 0.000 0.855 266 Q CB 0.144 28.886 28.738 0.007 0.000 0.918 266 Q HN 0.177 nan 8.270 nan 0.000 0.444 267 L N 1.285 122.466 121.223 -0.070 0.000 2.012 267 L HA -0.213 4.124 4.340 -0.005 0.000 0.210 267 L C 2.460 179.313 176.870 -0.027 0.000 1.073 267 L CA 1.838 56.726 54.840 0.080 0.000 0.748 267 L CB -0.426 41.746 42.059 0.189 0.000 0.891 267 L HN 0.054 nan 8.230 nan 0.000 0.431 268 R N -1.396 118.762 120.500 -0.570 0.000 2.080 268 R HA -0.276 4.061 4.340 -0.005 0.000 0.236 268 R C 2.402 178.633 176.300 -0.115 0.000 1.137 268 R CA 2.224 57.759 56.100 -0.942 0.000 0.943 268 R CB -0.757 28.748 30.300 -1.325 0.000 0.846 268 R HN 0.414 nan 8.270 nan 0.000 0.431 269 F N 1.401 121.230 119.950 -0.203 0.000 2.154 269 F HA -0.228 4.296 4.527 -0.005 0.000 0.301 269 F C 2.182 177.951 175.800 -0.052 0.000 1.087 269 F CA 2.008 59.931 58.000 -0.128 0.000 1.274 269 F CB -0.326 38.563 39.000 -0.184 0.000 1.009 269 F HN 0.021 nan 8.300 nan 0.000 0.485 270 S N -0.590 115.108 115.700 -0.004 0.000 2.356 270 S HA -0.218 4.249 4.470 -0.005 0.000 0.223 270 S C 1.776 176.348 174.600 -0.046 0.000 1.032 270 S CA 1.397 59.572 58.200 -0.043 0.000 1.005 270 S CB -0.860 62.415 63.200 0.124 0.000 0.867 270 S HN 0.457 nan 8.310 nan 0.000 0.449 271 Y N 1.892 122.172 120.300 -0.033 0.000 2.114 271 Y HA -0.152 4.396 4.550 -0.005 0.000 0.282 271 Y C 2.248 177.988 175.900 -0.266 0.000 1.165 271 Y CA 0.992 59.102 58.100 0.016 0.000 1.148 271 Y CB -0.639 38.062 38.460 0.401 0.000 0.972 271 Y HN 0.157 nan 8.280 nan 0.000 0.504 272 L N -1.162 119.938 121.223 -0.205 0.000 1.970 272 L HA -0.331 4.006 4.340 -0.005 0.000 0.212 272 L C 2.659 179.289 176.870 -0.400 0.000 1.071 272 L CA 1.435 56.018 54.840 -0.429 0.000 0.751 272 L CB -0.950 40.911 42.059 -0.329 0.000 0.889 272 L HN 0.295 nan 8.230 nan 0.000 0.432 273 A N -0.485 122.022 122.820 -0.522 0.000 1.892 273 A HA -0.203 4.114 4.320 -0.005 0.000 0.218 273 A C 2.232 179.675 177.584 -0.233 0.000 1.188 273 A CA 2.156 53.940 52.037 -0.421 0.000 0.631 273 A CB -0.993 17.725 19.000 -0.470 0.000 0.822 273 A HN 0.269 nan 8.150 nan 0.000 0.447 274 V N 0.164 119.958 119.914 -0.199 0.000 2.332 274 V HA -0.300 3.817 4.120 -0.005 0.000 0.248 274 V C 2.423 178.448 176.094 -0.116 0.000 1.055 274 V CA 2.125 64.344 62.300 -0.136 0.000 1.038 274 V CB -0.787 30.948 31.823 -0.147 0.000 0.651 274 V HN 0.572 nan 8.190 nan 0.000 0.450 275 I N -0.263 120.211 120.570 -0.159 0.000 2.142 275 I HA -0.180 3.987 4.170 -0.005 0.000 0.240 275 I C 2.698 178.764 176.117 -0.085 0.000 1.078 275 I CA 1.444 62.665 61.300 -0.132 0.000 1.343 275 I CB -0.491 37.381 38.000 -0.214 0.000 1.046 275 I HN 0.305 nan 8.210 nan 0.000 0.405 276 E N 0.874 121.008 120.200 -0.111 0.000 2.110 276 E HA -0.169 4.178 4.350 -0.005 0.000 0.193 276 E C 2.251 178.867 176.600 0.027 0.000 0.988 276 E CA 1.490 57.859 56.400 -0.053 0.000 0.804 276 E CB -0.554 29.089 29.700 -0.096 0.000 0.745 276 E HN 0.590 nan 8.360 nan 0.000 0.458 277 G N 0.988 109.793 108.800 0.007 0.000 2.484 277 G HA2 -0.087 3.870 3.960 -0.005 0.000 0.218 277 G HA3 -0.087 3.870 3.960 -0.005 0.000 0.218 277 G C 1.687 176.684 174.900 0.162 0.000 1.130 277 G CA 0.785 45.961 45.100 0.126 0.000 0.784 277 G HN 0.359 nan 8.290 nan 0.000 0.543 278 A N 0.840 123.700 122.820 0.066 0.000 1.968 278 A HA 0.114 4.431 4.320 -0.005 0.000 0.217 278 A C 2.278 179.897 177.584 0.058 0.000 1.169 278 A CA 1.607 53.672 52.037 0.046 0.000 0.638 278 A CB -0.187 18.816 19.000 0.005 0.000 0.812 278 A HN 0.363 nan 8.150 nan 0.000 0.446 279 K N -1.567 118.879 120.400 0.076 0.000 2.062 279 K HA -0.010 4.307 4.320 -0.005 0.000 0.205 279 K C 1.638 178.315 176.600 0.128 0.000 1.051 279 K CA 1.273 57.608 56.287 0.080 0.000 0.941 279 K CB -0.268 32.277 32.500 0.076 0.000 0.719 279 K HN 0.419 nan 8.250 nan 0.000 0.440 280 F N 1.530 121.507 119.950 0.045 0.000 2.365 280 F HA -0.122 4.402 4.527 -0.005 0.000 0.300 280 F C 1.437 177.247 175.800 0.017 0.000 1.090 280 F CA 0.741 58.780 58.000 0.064 0.000 1.408 280 F CB 0.195 39.296 39.000 0.167 0.000 1.060 280 F HN -0.101 nan 8.300 nan 0.000 0.534 281 I N -0.076 120.503 120.570 0.014 0.000 4.682 281 I HA 0.002 4.169 4.170 -0.005 0.000 0.229 281 I C 1.523 177.575 176.117 -0.109 0.000 0.980 281 I CA 1.009 62.246 61.300 -0.106 0.000 1.588 281 I CB -1.396 36.588 38.000 -0.026 0.000 1.448 281 I HN 0.156 nan 8.210 nan 0.000 0.457 282 M N 0.000 119.568 119.600 -0.054 0.000 2.572 282 M HA 0.000 4.477 4.480 -0.005 0.000 0.227 282 M CA 0.000 55.270 55.300 -0.049 0.000 0.988 282 M CB 0.000 32.582 32.600 -0.031 0.000 1.302 282 M HN 0.000 nan 8.290 nan 0.000 0.411