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 1i57_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 VVHSSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI MGDS 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 0.000 176.666 176.600 0.111 0.000 1.382 2 E CA 0.000 56.443 56.400 0.072 0.000 0.976 2 E CB 0.000 29.740 29.700 0.067 0.000 0.812 3 M N 1.918 121.578 119.600 0.100 0.000 2.147 3 M HA -0.261 4.219 4.480 -0.001 0.000 0.253 3 M C 1.460 177.908 176.300 0.246 0.000 1.075 3 M CA 2.514 57.898 55.300 0.140 0.000 1.085 3 M CB -0.042 32.585 32.600 0.044 0.000 1.305 3 M HN 0.177 nan 8.290 nan 0.000 0.409 4 E N -0.925 119.374 120.200 0.165 0.000 2.158 4 E HA -0.183 4.166 4.350 -0.001 0.000 0.191 4 E C 2.043 178.775 176.600 0.221 0.000 0.982 4 E CA 1.058 57.568 56.400 0.184 0.000 0.823 4 E CB -0.258 29.490 29.700 0.081 0.000 0.766 4 E HN 0.585 nan 8.360 nan 0.000 0.468 5 K N 1.514 122.008 120.400 0.156 0.000 2.002 5 K HA -0.221 4.098 4.320 -0.001 0.000 0.209 5 K C 2.185 178.862 176.600 0.129 0.000 1.048 5 K CA 1.431 57.790 56.287 0.120 0.000 0.930 5 K CB 0.052 32.601 32.500 0.081 0.000 0.714 5 K HN 0.011 nan 8.250 nan 0.000 0.438 6 E N -0.267 120.028 120.200 0.157 0.000 2.051 6 E HA -0.218 4.131 4.350 -0.001 0.000 0.192 6 E C 1.937 178.591 176.600 0.089 0.000 0.991 6 E CA 1.315 57.785 56.400 0.116 0.000 0.799 6 E CB -0.210 29.613 29.700 0.205 0.000 0.748 6 E HN 0.327 nan 8.360 nan 0.000 0.449 7 F N 2.096 122.145 119.950 0.165 0.000 2.063 7 F HA -0.281 4.246 4.527 -0.001 0.000 0.298 7 F C 2.308 178.164 175.800 0.094 0.000 1.109 7 F CA 1.840 59.967 58.000 0.213 0.000 1.212 7 F CB -0.001 39.207 39.000 0.346 0.000 0.973 7 F HN 0.016 nan 8.300 nan 0.000 0.480 8 E N 0.129 120.524 120.200 0.325 0.000 2.077 8 E HA -0.264 4.086 4.350 -0.001 0.000 0.193 8 E C 2.202 178.797 176.600 -0.009 0.000 0.989 8 E CA 1.269 57.782 56.400 0.188 0.000 0.800 8 E CB -0.695 29.112 29.700 0.178 0.000 0.746 8 E HN 0.592 nan 8.360 nan 0.000 0.452 9 Q N 0.740 120.508 119.800 -0.055 0.000 2.020 9 Q HA -0.140 4.200 4.340 -0.001 0.000 0.202 9 Q C 2.389 178.235 176.000 -0.257 0.000 0.982 9 Q CA 1.097 56.829 55.803 -0.119 0.000 0.838 9 Q CB -0.244 28.436 28.738 -0.097 0.000 0.899 9 Q HN 0.284 nan 8.270 nan 0.000 0.423 10 I N 1.332 121.636 120.570 -0.443 0.000 2.163 10 I HA -0.276 3.894 4.170 -0.001 0.000 0.243 10 I C 2.185 177.821 176.117 -0.802 0.000 1.085 10 I CA 1.545 62.367 61.300 -0.795 0.000 1.347 10 I CB -0.360 36.758 38.000 -1.470 0.000 1.044 10 I HN 0.222 nan 8.210 nan 0.000 0.408 11 D N 0.988 121.023 120.400 -0.609 0.000 2.144 11 D HA -0.160 4.479 4.640 -0.001 0.000 0.200 11 D C 2.342 178.565 176.300 -0.128 0.000 0.978 11 D CA 1.871 55.724 54.000 -0.244 0.000 0.833 11 D CB 0.085 40.837 40.800 -0.080 0.000 0.961 11 D HN 0.262 nan 8.370 nan 0.000 0.470 12 K N 0.172 120.499 120.400 -0.121 0.000 2.031 12 K HA -0.061 4.258 4.320 -0.001 0.000 0.205 12 K C 2.214 178.760 176.600 -0.090 0.000 1.049 12 K CA 1.761 58.008 56.287 -0.066 0.000 0.939 12 K CB -1.315 31.158 32.500 -0.044 0.000 0.717 12 K HN 0.328 nan 8.250 nan 0.000 0.438 13 S N -1.309 114.305 115.700 -0.143 0.000 2.481 13 S HA 0.270 4.740 4.470 -0.001 0.000 0.231 13 S C 1.811 176.330 174.600 -0.136 0.000 0.996 13 S CA 0.896 59.017 58.200 -0.132 0.000 0.942 13 S CB -0.398 62.711 63.200 -0.152 0.000 0.768 13 S HN 1.758 nan 8.310 nan 0.000 0.520 14 G N 1.460 110.156 108.800 -0.174 0.000 2.176 14 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.252 14 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.252 14 G C 0.424 175.229 174.900 -0.158 0.000 1.024 14 G CA 0.411 45.437 45.100 -0.124 0.000 0.755 14 G HN 1.371 nan 8.290 nan 0.000 0.507 15 S N -1.492 114.027 115.700 -0.302 0.000 2.677 15 S HA 0.284 4.753 4.470 -0.001 0.000 0.246 15 S C 1.347 175.765 174.600 -0.302 0.000 1.005 15 S CA 0.268 58.310 58.200 -0.264 0.000 1.062 15 S CB -0.383 62.658 63.200 -0.265 0.000 0.778 15 S HN 0.529 nan 8.310 nan 0.000 0.461 16 W N 1.449 122.681 121.300 -0.113 0.000 2.408 16 W HA 0.076 4.736 4.660 -0.001 0.000 0.311 16 W C 2.764 179.266 176.519 -0.028 0.000 1.190 16 W CA 0.749 58.023 57.345 -0.118 0.000 1.321 16 W CB -0.528 28.839 29.460 -0.154 0.000 1.143 16 W HN 0.487 nan 8.180 nan 0.000 0.501 17 A N 0.531 123.478 122.820 0.213 0.000 1.948 17 A HA -0.196 4.123 4.320 -0.001 0.000 0.220 17 A C 1.989 179.659 177.584 0.144 0.000 1.177 17 A CA 2.571 54.717 52.037 0.181 0.000 0.636 17 A CB -1.313 17.756 19.000 0.115 0.000 0.815 17 A HN 0.256 nan 8.150 nan 0.000 0.449 18 A N -0.429 122.432 122.820 0.068 0.000 1.930 18 A HA 0.013 4.332 4.320 -0.001 0.000 0.217 18 A C 2.022 179.624 177.584 0.030 0.000 1.175 18 A CA 1.436 53.492 52.037 0.030 0.000 0.627 18 A CB -0.386 18.608 19.000 -0.010 0.000 0.815 18 A HN 0.414 nan 8.150 nan 0.000 0.443 19 I N -1.564 119.022 120.570 0.027 0.000 2.252 19 I HA -0.184 3.986 4.170 -0.001 0.000 0.245 19 I C 2.386 178.583 176.117 0.133 0.000 1.102 19 I CA 1.413 62.738 61.300 0.041 0.000 1.385 19 I CB -1.252 36.731 38.000 -0.028 0.000 1.064 19 I HN 0.556 nan 8.210 nan 0.000 0.414 20 Y N 2.028 122.372 120.300 0.073 0.000 2.200 20 Y HA -0.288 4.262 4.550 -0.001 0.000 0.290 20 Y C 2.738 178.634 175.900 -0.006 0.000 1.137 20 Y CA 2.001 60.142 58.100 0.067 0.000 1.163 20 Y CB -0.410 38.096 38.460 0.078 0.000 0.988 20 Y HN 0.148 nan 8.280 nan 0.000 0.518 21 Q N 0.511 120.255 119.800 -0.093 0.000 2.124 21 Q HA -0.193 4.147 4.340 -0.001 0.000 0.202 21 Q C 1.842 177.629 176.000 -0.354 0.000 0.977 21 Q CA 2.135 57.758 55.803 -0.301 0.000 0.850 21 Q CB -0.575 28.068 28.738 -0.159 0.000 0.901 21 Q HN 0.547 nan 8.270 nan 0.000 0.429 22 D N -0.764 119.567 120.400 -0.116 0.000 2.149 22 D HA -0.142 4.498 4.640 -0.001 0.000 0.198 22 D C 1.568 177.840 176.300 -0.046 0.000 0.990 22 D CA 1.319 55.311 54.000 -0.012 0.000 0.839 22 D CB -0.072 40.747 40.800 0.031 0.000 0.948 22 D HN 0.413 nan 8.370 nan 0.000 0.460 23 I N -0.306 120.209 120.570 -0.092 0.000 2.252 23 I HA -0.177 3.992 4.170 -0.001 0.000 0.245 23 I C 2.566 178.589 176.117 -0.157 0.000 1.102 23 I CA 0.725 61.980 61.300 -0.075 0.000 1.385 23 I CB -0.168 37.815 38.000 -0.028 0.000 1.064 23 I HN -0.059 nan 8.210 nan 0.000 0.414 24 R N -0.204 120.087 120.500 -0.349 0.000 2.083 24 R HA -0.190 4.150 4.340 -0.001 0.000 0.237 24 R C 2.453 178.643 176.300 -0.183 0.000 1.137 24 R CA 1.447 57.342 56.100 -0.341 0.000 0.951 24 R CB -0.425 29.563 30.300 -0.519 0.000 0.851 24 R HN 0.415 nan 8.270 nan 0.000 0.434 25 H N 0.237 119.249 119.070 -0.096 0.000 2.387 25 H HA -0.071 4.484 4.556 -0.001 0.000 0.299 25 H C 1.682 176.977 175.328 -0.055 0.000 1.090 25 H CA 1.278 57.288 56.048 -0.063 0.000 1.332 25 H CB 0.016 29.747 29.762 -0.052 0.000 1.386 25 H HN 0.374 nan 8.280 nan 0.000 0.516 26 E N 0.479 120.723 120.200 0.073 0.000 2.371 26 E HA 0.158 4.507 4.350 -0.001 0.000 0.194 26 E C 0.910 177.510 176.600 0.000 0.000 1.012 26 E CA 0.060 56.477 56.400 0.028 0.000 0.860 26 E CB 0.277 29.994 29.700 0.028 0.000 0.811 26 E HN 0.273 nan 8.360 nan 0.000 0.502 27 A N 1.514 124.334 122.820 0.000 0.000 2.555 27 A HA 0.054 4.374 4.320 -0.001 0.000 0.233 27 A C 0.447 178.014 177.584 -0.028 0.000 1.060 27 A CA -0.052 51.993 52.037 0.013 0.000 0.759 27 A CB 0.295 19.316 19.000 0.034 0.000 0.995 27 A HN 0.053 nan 8.150 nan 0.000 0.506 28 S N 0.617 116.289 115.700 -0.046 0.000 2.566 28 S HA 0.221 4.691 4.470 -0.001 0.000 0.280 28 S C -0.019 174.396 174.600 -0.309 0.000 1.343 28 S CA 0.352 58.385 58.200 -0.279 0.000 1.036 28 S CB 0.347 63.398 63.200 -0.248 0.000 0.866 28 S HN 0.742 nan 8.310 nan 0.000 0.526 29 D N 1.133 121.138 120.400 -0.660 0.000 2.402 29 D HA 0.472 5.112 4.640 -0.001 0.000 0.252 29 D C -1.388 174.490 176.300 -0.702 0.000 1.294 29 D CA -0.374 53.385 54.000 -0.402 0.000 0.948 29 D CB 0.112 40.788 40.800 -0.206 0.000 1.202 29 D HN 0.188 nan 8.370 nan 0.000 0.561 30 F N 2.675 122.374 119.950 -0.419 0.000 2.598 30 F HA 0.601 5.127 4.527 -0.001 0.000 0.327 30 F C -1.638 174.176 175.800 0.024 0.000 1.057 30 F CA -1.928 55.874 58.000 -0.329 0.000 0.957 30 F CB 1.259 39.909 39.000 -0.584 0.000 1.278 30 F HN 0.086 nan 8.300 nan 0.000 0.484 31 P HA 0.110 nan 4.420 nan 0.000 0.271 31 P C -0.716 176.778 177.300 0.323 0.000 1.218 31 P CA -0.166 63.081 63.100 0.244 0.000 0.780 31 P CB 0.881 32.679 31.700 0.164 0.000 0.901 32 C N 2.742 122.191 119.300 0.247 0.000 2.814 32 C HA 0.291 4.751 4.460 -0.001 0.000 0.242 32 C C 2.181 177.237 174.990 0.109 0.000 1.704 32 C CA -0.351 58.790 59.018 0.205 0.000 1.608 32 C CB -1.507 26.338 27.740 0.176 0.000 2.939 32 C HN 0.753 nan 8.230 nan 0.000 0.512 33 R N 0.959 121.519 120.500 0.099 0.000 2.094 33 R HA -0.142 4.198 4.340 -0.001 0.000 0.239 33 R C 1.880 178.181 176.300 0.002 0.000 1.137 33 R CA 1.985 58.114 56.100 0.048 0.000 0.943 33 R CB -0.171 30.161 30.300 0.054 0.000 0.850 33 R HN 0.465 nan 8.270 nan 0.000 0.433 34 V N 0.818 120.741 119.914 0.016 0.000 2.332 34 V HA -0.262 3.858 4.120 -0.001 0.000 0.248 34 V C 2.457 178.399 176.094 -0.255 0.000 1.055 34 V CA 1.966 64.240 62.300 -0.043 0.000 1.038 34 V CB -0.850 31.015 31.823 0.070 0.000 0.651 34 V HN 0.554 nan 8.190 nan 0.000 0.450 35 A N -0.589 122.114 122.820 -0.196 0.000 1.978 35 A HA -0.185 4.135 4.320 -0.001 0.000 0.220 35 A C 2.131 179.533 177.584 -0.302 0.000 1.170 35 A CA 1.511 53.310 52.037 -0.397 0.000 0.636 35 A CB -0.313 18.701 19.000 0.024 0.000 0.810 35 A HN 0.420 nan 8.150 nan 0.000 0.448 36 K N -0.249 120.064 120.400 -0.144 0.000 2.444 36 K HA 0.235 4.555 4.320 -0.001 0.000 0.193 36 K C 0.238 176.778 176.600 -0.100 0.000 1.024 36 K CA -0.077 56.156 56.287 -0.090 0.000 1.077 36 K CB -0.385 32.099 32.500 -0.026 0.000 0.833 36 K HN 0.490 nan 8.250 nan 0.000 0.517 37 L N 2.035 123.174 121.223 -0.141 0.000 2.514 37 L HA -0.017 4.322 4.340 -0.001 0.000 0.280 37 L C -1.168 175.643 176.870 -0.098 0.000 1.223 37 L CA -1.066 53.710 54.840 -0.106 0.000 0.864 37 L CB 0.005 41.994 42.059 -0.116 0.000 1.118 37 L HN -0.128 nan 8.230 nan 0.000 0.494 38 P HA -0.213 nan 4.420 nan 0.000 0.216 38 P C 1.085 178.361 177.300 -0.041 0.000 1.150 38 P CA 1.378 64.454 63.100 -0.040 0.000 0.843 38 P CB 0.071 31.757 31.700 -0.023 0.000 0.787 39 K N -1.581 118.792 120.400 -0.046 0.000 2.439 39 K HA -0.009 4.310 4.320 -0.001 0.000 0.197 39 K C 0.847 177.421 176.600 -0.043 0.000 1.041 39 K CA 1.107 57.374 56.287 -0.032 0.000 0.970 39 K CB -0.468 32.019 32.500 -0.021 0.000 0.773 39 K HN 0.100 nan 8.250 nan 0.000 0.479 40 N N 1.196 119.831 118.700 -0.108 0.000 2.235 40 N HA 0.079 4.819 4.740 -0.001 0.000 0.209 40 N C 0.533 175.994 175.510 -0.082 0.000 1.122 40 N CA 0.050 53.017 53.050 -0.139 0.000 0.845 40 N CB 0.600 38.788 38.487 -0.498 0.000 1.004 40 N HN 0.255 nan 8.380 nan 0.000 0.499 41 K N 0.989 121.359 120.400 -0.050 0.000 2.044 41 K HA -0.042 4.277 4.320 -0.001 0.000 0.210 41 K C 0.813 177.420 176.600 0.011 0.000 1.049 41 K CA 1.063 57.338 56.287 -0.020 0.000 0.927 41 K CB 0.073 32.567 32.500 -0.010 0.000 0.713 41 K HN 0.156 nan 8.250 nan 0.000 0.443 42 N N 0.680 119.395 118.700 0.025 0.000 2.521 42 N HA -0.051 4.689 4.740 -0.001 0.000 0.188 42 N C 0.975 176.526 175.510 0.067 0.000 1.146 42 N CA 0.603 53.676 53.050 0.039 0.000 0.893 42 N CB 0.154 38.665 38.487 0.041 0.000 0.975 42 N HN 0.193 nan 8.380 nan 0.000 0.451 43 R N 0.050 120.614 120.500 0.106 0.000 2.317 43 R HA 0.175 4.514 4.340 -0.001 0.000 0.208 43 R C -0.362 176.032 176.300 0.157 0.000 0.914 43 R CA 0.025 56.229 56.100 0.172 0.000 1.060 43 R CB 0.235 30.714 30.300 0.297 0.000 1.015 43 R HN 0.108 nan 8.270 nan 0.000 0.498 44 N N 0.762 119.522 118.700 0.100 0.000 2.372 44 N HA 0.112 4.852 4.740 -0.001 0.000 0.291 44 N C 0.177 175.664 175.510 -0.039 0.000 1.024 44 N CA -0.228 52.857 53.050 0.060 0.000 0.873 44 N CB 2.134 40.668 38.487 0.077 0.000 1.206 44 N HN 0.005 nan 8.380 nan 0.000 0.486 45 R N 1.770 122.184 120.500 -0.143 0.000 2.062 45 R HA -0.001 4.339 4.340 -0.001 0.000 0.229 45 R C -0.371 175.665 176.300 -0.441 0.000 1.128 45 R CA 1.391 57.263 56.100 -0.380 0.000 0.960 45 R CB 0.173 30.094 30.300 -0.632 0.000 0.855 45 R HN 0.469 nan 8.270 nan 0.000 0.432 46 Y N 0.163 120.476 120.300 0.022 0.000 2.409 46 Y HA 0.298 4.847 4.550 -0.001 0.000 0.343 46 Y C 0.604 176.515 175.900 0.020 0.000 0.973 46 Y CA -1.461 56.650 58.100 0.019 0.000 1.064 46 Y CB 1.650 40.119 38.460 0.015 0.000 1.207 46 Y HN -0.011 nan 8.280 nan 0.000 0.452 47 R N 0.251 120.867 120.500 0.193 0.000 2.235 47 R HA -0.065 4.274 4.340 -0.001 0.000 0.213 47 R C -0.081 176.277 176.300 0.097 0.000 1.059 47 R CA 1.565 57.731 56.100 0.109 0.000 0.997 47 R CB -0.131 30.213 30.300 0.073 0.000 0.884 47 R HN 0.681 nan 8.270 nan 0.000 0.462 48 D N 1.028 121.493 120.400 0.109 0.000 2.340 48 D HA 0.017 4.656 4.640 -0.001 0.000 0.220 48 D C -0.036 176.301 176.300 0.062 0.000 1.039 48 D CA -0.028 54.007 54.000 0.060 0.000 0.866 48 D CB 0.422 41.227 40.800 0.009 0.000 0.913 48 D HN 0.047 nan 8.370 nan 0.000 0.523 49 V N 0.953 120.930 119.914 0.106 0.000 2.439 49 V HA 0.303 4.422 4.120 -0.001 0.000 0.277 49 V C -0.494 175.632 176.094 0.054 0.000 1.008 49 V CA -0.668 61.676 62.300 0.073 0.000 0.846 49 V CB 1.352 33.258 31.823 0.137 0.000 1.031 49 V HN 0.030 nan 8.190 nan 0.000 0.441 50 S N 5.753 121.451 115.700 -0.003 0.000 2.599 50 S HA 0.749 5.218 4.470 -0.001 0.000 0.294 50 S C -2.945 171.597 174.600 -0.096 0.000 1.094 50 S CA -1.402 56.804 58.200 0.011 0.000 0.931 50 S CB 2.789 66.014 63.200 0.042 0.000 1.093 50 S HN 0.552 nan 8.310 nan 0.000 0.488 51 P HA 0.413 nan 4.420 nan 0.000 0.290 51 P C -1.048 176.238 177.300 -0.023 0.000 1.276 51 P CA -0.525 62.514 63.100 -0.103 0.000 0.808 51 P CB 0.319 32.017 31.700 -0.004 0.000 0.966 52 F N 1.492 121.468 119.950 0.044 0.000 2.553 52 F HA 0.009 4.535 4.527 -0.001 0.000 0.356 52 F C 1.951 177.753 175.800 0.003 0.000 1.142 52 F CA 0.365 58.395 58.000 0.051 0.000 1.322 52 F CB -0.367 38.636 39.000 0.004 0.000 1.126 52 F HN 0.317 nan 8.300 nan 0.000 0.599 53 D N 0.379 120.943 120.400 0.274 0.000 2.144 53 D HA -0.231 4.408 4.640 -0.001 0.000 0.199 53 D C 2.051 178.436 176.300 0.142 0.000 0.984 53 D CA 2.130 56.236 54.000 0.177 0.000 0.834 53 D CB -0.464 40.432 40.800 0.160 0.000 0.955 53 D HN 0.803 nan 8.370 nan 0.000 0.465 54 H N 0.557 119.677 119.070 0.084 0.000 2.421 54 H HA -0.023 4.533 4.556 -0.001 0.000 0.298 54 H C 1.480 176.844 175.328 0.060 0.000 1.087 54 H CA 1.998 58.046 56.048 -0.000 0.000 1.330 54 H CB -0.257 29.387 29.762 -0.197 0.000 1.388 54 H HN 0.067 nan 8.280 nan 0.000 0.526 55 S N 0.366 115.891 115.700 -0.291 0.000 2.650 55 S HA 0.165 4.634 4.470 -0.001 0.000 0.240 55 S C 0.663 175.251 174.600 -0.020 0.000 1.007 55 S CA -0.788 57.344 58.200 -0.113 0.000 0.984 55 S CB -0.064 63.022 63.200 -0.191 0.000 0.910 55 S HN 0.665 nan 8.310 nan 0.000 0.509 56 R N 1.018 121.518 120.500 0.001 0.000 2.582 56 R HA 0.418 4.757 4.340 -0.001 0.000 0.271 56 R C -0.432 175.863 176.300 -0.010 0.000 1.078 56 R CA -0.629 55.471 56.100 0.001 0.000 1.127 56 R CB 0.282 30.610 30.300 0.046 0.000 1.038 56 R HN 0.135 nan 8.270 nan 0.000 0.500 57 I N 2.560 123.096 120.570 -0.057 0.000 2.342 57 I HA 0.185 4.355 4.170 -0.001 0.000 0.291 57 I C 0.243 176.319 176.117 -0.069 0.000 1.010 57 I CA -0.411 60.851 61.300 -0.062 0.000 1.308 57 I CB 1.195 39.130 38.000 -0.108 0.000 1.400 57 I HN 0.644 nan 8.210 nan 0.000 0.488 58 K N 6.668 127.065 120.400 -0.005 0.000 2.159 58 K HA 0.563 4.883 4.320 -0.001 0.000 0.266 58 K C -0.571 176.052 176.600 0.039 0.000 0.975 58 K CA -0.726 55.574 56.287 0.022 0.000 0.865 58 K CB 1.866 34.412 32.500 0.077 0.000 1.087 58 K HN 0.404 nan 8.250 nan 0.000 0.446 59 L N 2.825 124.043 121.223 -0.009 0.000 2.417 59 L HA 0.157 4.497 4.340 -0.001 0.000 0.268 59 L C 0.809 177.763 176.870 0.141 0.000 1.158 59 L CA -0.313 54.515 54.840 -0.021 0.000 0.819 59 L CB 0.282 42.303 42.059 -0.063 0.000 1.112 59 L HN 0.673 nan 8.230 nan 0.000 0.458 60 H N 1.011 120.094 119.070 0.021 0.000 2.770 60 H HA 0.148 4.704 4.556 -0.001 0.000 0.315 60 H C -0.259 175.088 175.328 0.031 0.000 1.127 60 H CA -0.367 55.700 56.048 0.031 0.000 1.155 60 H CB 0.151 29.944 29.762 0.052 0.000 1.397 60 H HN 0.541 nan 8.280 nan 0.000 0.538 61 Q N 0.321 120.196 119.800 0.126 0.000 2.214 61 Q HA 0.090 4.430 4.340 -0.001 0.000 0.251 61 Q C 0.520 176.559 176.000 0.064 0.000 0.936 61 Q CA -0.363 55.488 55.803 0.081 0.000 0.894 61 Q CB 1.650 30.422 28.738 0.056 0.000 1.252 61 Q HN 0.481 nan 8.270 nan 0.000 0.448 62 E N 0.747 120.978 120.200 0.053 0.000 2.122 62 E HA -0.152 4.197 4.350 -0.001 0.000 0.190 62 E C 0.755 177.377 176.600 0.036 0.000 0.977 62 E CA 0.750 57.175 56.400 0.041 0.000 0.820 62 E CB 0.260 29.981 29.700 0.035 0.000 0.770 62 E HN 0.640 nan 8.360 nan 0.000 0.462 63 D N 0.851 121.273 120.400 0.038 0.000 2.137 63 D HA -0.164 4.476 4.640 -0.001 0.000 0.193 63 D C 0.333 176.652 176.300 0.031 0.000 0.993 63 D CA 1.167 55.188 54.000 0.035 0.000 0.846 63 D CB 0.168 40.993 40.800 0.041 0.000 0.990 63 D HN -0.070 nan 8.370 nan 0.000 0.448 64 N N -0.789 117.927 118.700 0.027 0.000 2.500 64 N HA 0.118 4.857 4.740 -0.001 0.000 0.291 64 N C -1.400 174.115 175.510 0.008 0.000 1.092 64 N CA -0.460 52.604 53.050 0.023 0.000 0.890 64 N CB 1.663 40.159 38.487 0.016 0.000 1.466 64 N HN 0.123 nan 8.380 nan 0.000 0.507 65 D N 1.933 122.356 120.400 0.038 0.000 2.325 65 D HA -0.029 4.610 4.640 -0.001 0.000 0.225 65 D C -0.150 176.157 176.300 0.011 0.000 1.096 65 D CA -0.029 53.987 54.000 0.028 0.000 0.844 65 D CB -0.503 40.331 40.800 0.058 0.000 0.925 65 D HN 0.394 nan 8.370 nan 0.000 0.513 66 Y N 0.981 121.225 120.300 -0.093 0.000 2.316 66 Y HA 0.464 5.013 4.550 -0.001 0.000 0.331 66 Y C -0.558 175.256 175.900 -0.144 0.000 1.083 66 Y CA -0.882 57.161 58.100 -0.095 0.000 1.206 66 Y CB 0.500 38.918 38.460 -0.071 0.000 1.195 66 Y HN 0.023 nan 8.280 nan 0.000 0.497 67 I N 6.056 125.919 120.570 -1.179 0.000 2.802 67 I HA 0.274 4.443 4.170 -0.001 0.000 0.298 67 I C -1.310 174.164 176.117 -1.072 0.000 1.176 67 I CA -0.948 59.796 61.300 -0.926 0.000 1.025 67 I CB 1.758 39.508 38.000 -0.416 0.000 1.243 67 I HN 0.625 nan 8.210 nan 0.000 0.424 68 N N 6.085 124.415 118.700 -0.616 0.000 2.605 68 N HA 0.524 5.263 4.740 -0.001 0.000 0.258 68 N C -1.219 174.184 175.510 -0.178 0.000 1.156 68 N CA 0.229 53.118 53.050 -0.269 0.000 1.008 68 N CB 0.297 38.772 38.487 -0.020 0.000 1.354 68 N HN 0.682 nan 8.380 nan 0.000 0.509 69 A N 1.559 124.268 122.820 -0.186 0.000 2.589 69 A HA 0.653 4.972 4.320 -0.001 0.000 0.296 69 A C -1.073 176.455 177.584 -0.094 0.000 1.062 69 A CA -0.663 51.300 52.037 -0.124 0.000 0.686 69 A CB 1.057 19.966 19.000 -0.151 0.000 1.282 69 A HN 0.358 nan 8.150 nan 0.000 0.404 70 S N 0.361 116.027 115.700 -0.056 0.000 2.542 70 S HA 0.648 5.118 4.470 -0.001 0.000 0.293 70 S C -0.997 173.601 174.600 -0.003 0.000 1.089 70 S CA -0.555 57.630 58.200 -0.024 0.000 0.961 70 S CB 1.629 64.824 63.200 -0.008 0.000 1.062 70 S HN 1.200 nan 8.310 nan 0.000 0.483 71 L N 2.925 124.154 121.223 0.010 0.000 2.260 71 L HA 0.561 4.901 4.340 -0.001 0.000 0.289 71 L C -1.442 175.398 176.870 -0.050 0.000 1.057 71 L CA -0.223 54.611 54.840 -0.011 0.000 0.811 71 L CB -0.103 41.949 42.059 -0.012 0.000 1.184 71 L HN 0.513 nan 8.230 nan 0.000 0.429 72 I N 5.616 126.129 120.570 -0.095 0.000 2.312 72 I HA 0.343 4.513 4.170 -0.001 0.000 0.290 72 I C 0.034 175.885 176.117 -0.444 0.000 1.008 72 I CA -0.039 61.068 61.300 -0.321 0.000 1.226 72 I CB 1.025 39.012 38.000 -0.022 0.000 1.371 72 I HN 0.524 nan 8.210 nan 0.000 0.468 73 K N 7.203 127.013 120.400 -0.984 0.000 2.389 73 K HA 0.482 4.801 4.320 -0.001 0.000 0.261 73 K C -1.072 175.285 176.600 -0.405 0.000 1.014 73 K CA -0.620 55.350 56.287 -0.529 0.000 0.920 73 K CB 0.632 32.934 32.500 -0.330 0.000 1.149 73 K HN 0.377 nan 8.250 nan 0.000 0.444 74 M N 4.160 123.665 119.600 -0.160 0.000 2.069 74 M HA 0.135 4.614 4.480 -0.001 0.000 0.349 74 M C 0.751 177.053 176.300 0.002 0.000 1.194 74 M CA -0.125 55.169 55.300 -0.010 0.000 1.081 74 M CB 1.010 33.653 32.600 0.072 0.000 1.500 74 M HN 0.590 nan 8.290 nan 0.000 0.438 75 E N 1.939 122.166 120.200 0.045 0.000 2.017 75 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 75 E C 1.376 177.992 176.600 0.027 0.000 0.997 75 E CA 1.345 57.766 56.400 0.036 0.000 0.804 75 E CB 0.115 29.853 29.700 0.063 0.000 0.757 75 E HN 0.670 nan 8.360 nan 0.000 0.448 76 E N 0.383 120.608 120.200 0.042 0.000 2.058 76 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 76 E C 1.888 178.500 176.600 0.020 0.000 0.997 76 E CA 1.068 57.487 56.400 0.032 0.000 0.801 76 E CB -0.030 29.694 29.700 0.041 0.000 0.746 76 E HN 0.175 nan 8.360 nan 0.000 0.450 77 A N 0.136 122.971 122.820 0.024 0.000 2.119 77 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 77 A C 0.720 178.294 177.584 -0.016 0.000 1.153 77 A CA 0.713 52.757 52.037 0.012 0.000 0.692 77 A CB -0.128 18.892 19.000 0.034 0.000 0.799 77 A HN 0.390 nan 8.150 nan 0.000 0.458 78 Q N -2.108 117.677 119.800 -0.025 0.000 2.463 78 Q HA -0.207 4.132 4.340 -0.001 0.000 0.299 78 Q C -0.139 175.803 176.000 -0.097 0.000 1.353 78 Q CA 0.943 56.716 55.803 -0.051 0.000 0.828 78 Q CB -1.236 27.479 28.738 -0.040 0.000 1.157 78 Q HN 0.641 nan 8.270 nan 0.000 0.436 79 R N -0.281 120.139 120.500 -0.134 0.000 2.686 79 R HA 0.652 4.991 4.340 -0.001 0.000 0.283 79 R C -1.351 174.722 176.300 -0.377 0.000 0.978 79 R CA -0.316 55.613 56.100 -0.285 0.000 0.897 79 R CB 2.033 32.142 30.300 -0.318 0.000 1.192 79 R HN 0.053 nan 8.270 nan 0.000 0.457 80 S N 2.482 117.889 115.700 -0.488 0.000 2.513 80 S HA 0.690 5.160 4.470 -0.001 0.000 0.299 80 S C -1.650 172.620 174.600 -0.550 0.000 1.087 80 S CA -0.465 57.500 58.200 -0.391 0.000 1.012 80 S CB 0.836 63.906 63.200 -0.217 0.000 1.044 80 S HN 0.439 nan 8.310 nan 0.000 0.485 81 Y N 0.503 120.753 120.300 -0.084 0.000 2.562 81 Y HA 0.571 5.121 4.550 -0.001 0.000 0.345 81 Y C -0.375 175.486 175.900 -0.066 0.000 1.045 81 Y CA -0.962 57.109 58.100 -0.049 0.000 1.028 81 Y CB 0.951 39.406 38.460 -0.008 0.000 1.297 81 Y HN 0.435 nan 8.280 nan 0.000 0.463 82 I N 3.930 124.561 120.570 0.103 0.000 2.339 82 I HA 0.275 4.445 4.170 -0.001 0.000 0.290 82 I C -1.079 175.056 176.117 0.030 0.000 0.994 82 I CA -0.654 60.658 61.300 0.020 0.000 1.191 82 I CB 0.968 38.934 38.000 -0.057 0.000 1.343 82 I HN 0.304 nan 8.210 nan 0.000 0.458 83 L N 5.796 127.030 121.223 0.017 0.000 2.296 83 L HA 0.529 4.869 4.340 -0.001 0.000 0.286 83 L C 0.036 176.899 176.870 -0.012 0.000 1.023 83 L CA 0.082 54.925 54.840 0.005 0.000 0.812 83 L CB 1.408 43.469 42.059 0.003 0.000 1.223 83 L HN 0.573 nan 8.230 nan 0.000 0.421 84 T N 2.311 116.868 114.554 0.006 0.000 2.865 84 T HA 0.455 4.804 4.350 -0.001 0.000 0.294 84 T C -0.619 174.094 174.700 0.022 0.000 1.119 84 T CA -0.522 61.578 62.100 -0.000 0.000 1.007 84 T CB 1.884 70.754 68.868 0.003 0.000 1.225 84 T HN 0.664 nan 8.240 nan 0.000 0.515 85 Q N 1.054 120.847 119.800 -0.011 0.000 2.317 85 Q HA 0.592 4.931 4.340 -0.001 0.000 0.229 85 Q C 0.610 176.566 176.000 -0.073 0.000 0.984 85 Q CA -0.926 54.865 55.803 -0.021 0.000 0.911 85 Q CB 0.172 28.880 28.738 -0.052 0.000 1.217 85 Q HN 0.766 nan 8.270 nan 0.000 0.501 86 G N 1.752 110.508 108.800 -0.074 0.000 2.305 86 G HA2 0.241 4.201 3.960 -0.001 0.000 0.243 86 G HA3 0.241 4.201 3.960 -0.001 0.000 0.243 86 G C -2.328 172.359 174.900 -0.355 0.000 1.288 86 G CA -0.835 44.141 45.100 -0.206 0.000 0.901 86 G HN 0.454 nan 8.290 nan 0.000 0.516 87 P HA 0.068 nan 4.420 nan 0.000 0.266 87 P C 0.052 177.188 177.300 -0.273 0.000 1.193 87 P CA 0.113 62.890 63.100 -0.539 0.000 0.770 87 P CB 0.630 31.785 31.700 -0.908 0.000 0.836 88 L N 4.735 125.850 121.223 -0.179 0.000 2.358 88 L HA 0.373 4.713 4.340 -0.001 0.000 0.268 88 L C -1.338 175.489 176.870 -0.072 0.000 1.032 88 L CA -2.179 52.597 54.840 -0.107 0.000 0.805 88 L CB 1.204 43.218 42.059 -0.076 0.000 1.253 88 L HN 0.248 nan 8.230 nan 0.000 0.452 89 P HA -0.136 nan 4.420 nan 0.000 0.216 89 P C 0.650 177.944 177.300 -0.010 0.000 1.150 89 P CA 1.151 64.243 63.100 -0.013 0.000 0.837 89 P CB 0.015 31.709 31.700 -0.011 0.000 0.786 90 N N -1.450 117.237 118.700 -0.022 0.000 2.398 90 N HA -0.018 4.721 4.740 -0.001 0.000 0.188 90 N C 0.711 176.155 175.510 -0.110 0.000 1.122 90 N CA 1.099 54.130 53.050 -0.032 0.000 0.866 90 N CB -0.923 37.569 38.487 0.009 0.000 0.970 90 N HN 0.181 nan 8.380 nan 0.000 0.462 91 T N -4.045 110.449 114.554 -0.101 0.000 3.085 91 T HA 0.231 4.580 4.350 -0.001 0.000 0.264 91 T C 1.561 176.146 174.700 -0.191 0.000 1.019 91 T CA -0.312 61.714 62.100 -0.123 0.000 0.910 91 T CB -0.831 68.073 68.868 0.060 0.000 1.059 91 T HN 0.114 nan 8.240 nan 0.000 0.542 92 C N 1.614 120.808 119.300 -0.177 0.000 2.440 92 C HA 0.171 4.630 4.460 -0.001 0.000 0.278 92 C C 3.057 177.808 174.990 -0.398 0.000 1.295 92 C CA 0.810 59.707 59.018 -0.202 0.000 1.738 92 C CB -1.342 26.425 27.740 0.044 0.000 1.987 92 C HN 0.764 nan 8.230 nan 0.000 0.492 93 G N -0.538 108.031 108.800 -0.385 0.000 2.408 93 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.217 93 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.217 93 G C 1.115 175.930 174.900 -0.143 0.000 1.150 93 G CA 0.735 45.634 45.100 -0.334 0.000 0.776 93 G HN 0.729 nan 8.290 nan 0.000 0.542 94 H N -1.189 117.840 119.070 -0.070 0.000 2.353 94 H HA -0.020 4.536 4.556 -0.001 0.000 0.300 94 H C 2.189 177.439 175.328 -0.130 0.000 1.090 94 H CA 1.078 57.080 56.048 -0.076 0.000 1.327 94 H CB -0.146 29.572 29.762 -0.072 0.000 1.383 94 H HN 0.364 nan 8.280 nan 0.000 0.508 95 F N 0.407 120.215 119.950 -0.238 0.000 2.095 95 F HA -0.250 4.277 4.527 -0.001 0.000 0.298 95 F C 1.562 177.071 175.800 -0.485 0.000 1.104 95 F CA 1.444 59.173 58.000 -0.451 0.000 1.232 95 F CB -0.390 38.184 39.000 -0.710 0.000 0.987 95 F HN 0.116 nan 8.300 nan 0.000 0.475 96 W N 0.823 122.069 121.300 -0.091 0.000 2.436 96 W HA -0.047 4.612 4.660 -0.001 0.000 0.284 96 W C 2.559 179.037 176.519 -0.068 0.000 1.225 96 W CA 1.065 58.344 57.345 -0.110 0.000 1.271 96 W CB -0.491 28.894 29.460 -0.125 0.000 1.114 96 W HN 0.131 nan 8.180 nan 0.000 0.559 97 E N 0.787 121.042 120.200 0.091 0.000 2.077 97 E HA -0.294 4.056 4.350 -0.001 0.000 0.193 97 E C 2.119 178.729 176.600 0.017 0.000 0.989 97 E CA 1.628 58.079 56.400 0.084 0.000 0.800 97 E CB -0.329 29.403 29.700 0.053 0.000 0.746 97 E HN 0.315 nan 8.360 nan 0.000 0.452 98 M N 0.288 119.812 119.600 -0.128 0.000 2.099 98 M HA -0.146 4.334 4.480 -0.001 0.000 0.262 98 M C 2.122 178.299 176.300 -0.205 0.000 1.067 98 M CA 1.296 56.468 55.300 -0.213 0.000 1.124 98 M CB 0.009 32.422 32.600 -0.310 0.000 1.353 98 M HN 0.069 nan 8.290 nan 0.000 0.410 99 V N 0.360 120.107 119.914 -0.278 0.000 2.324 99 V HA -0.332 3.787 4.120 -0.001 0.000 0.250 99 V C 2.158 178.253 176.094 0.002 0.000 1.060 99 V CA 2.353 64.544 62.300 -0.182 0.000 1.042 99 V CB -1.080 30.685 31.823 -0.097 0.000 0.650 99 V HN 0.777 nan 8.190 nan 0.000 0.450 100 W N 1.151 122.430 121.300 -0.035 0.000 2.353 100 W HA -0.163 4.497 4.660 -0.001 0.000 0.319 100 W C 2.387 178.876 176.519 -0.051 0.000 1.207 100 W CA 2.086 59.430 57.345 -0.002 0.000 1.291 100 W CB -0.295 29.181 29.460 0.027 0.000 1.159 100 W HN 0.365 nan 8.180 nan 0.000 0.478 101 E N -0.223 120.031 120.200 0.090 0.000 2.110 101 E HA -0.246 4.104 4.350 -0.001 0.000 0.193 101 E C 1.898 178.417 176.600 -0.135 0.000 0.988 101 E CA 1.077 57.422 56.400 -0.091 0.000 0.804 101 E CB -0.305 29.135 29.700 -0.434 0.000 0.745 101 E HN 0.240 nan 8.360 nan 0.000 0.458 102 Q N 0.340 120.058 119.800 -0.137 0.000 2.403 102 Q HA 0.040 4.380 4.340 -0.001 0.000 0.203 102 Q C -0.041 175.897 176.000 -0.104 0.000 0.932 102 Q CA 0.206 55.948 55.803 -0.101 0.000 0.945 102 Q CB 0.266 28.938 28.738 -0.111 0.000 1.045 102 Q HN 0.226 nan 8.270 nan 0.000 0.511 103 K N 0.418 120.721 120.400 -0.162 0.000 3.016 103 K HA -0.127 4.193 4.320 -0.001 0.000 0.262 103 K C -0.411 176.134 176.600 -0.092 0.000 1.043 103 K CA 0.334 56.515 56.287 -0.177 0.000 0.761 103 K CB -1.827 30.591 32.500 -0.138 0.000 1.230 103 K HN 0.084 nan 8.250 nan 0.000 0.485 104 S N 0.095 115.740 115.700 -0.092 0.000 2.568 104 S HA 0.115 4.584 4.470 -0.001 0.000 0.282 104 S C 1.307 175.863 174.600 -0.073 0.000 1.338 104 S CA -0.226 57.936 58.200 -0.063 0.000 1.045 104 S CB 1.457 64.608 63.200 -0.081 0.000 0.873 104 S HN 0.454 nan 8.310 nan 0.000 0.516 105 R N 1.402 121.825 120.500 -0.127 0.000 2.250 105 R HA 0.283 4.622 4.340 -0.001 0.000 0.194 105 R C 0.577 176.831 176.300 -0.075 0.000 0.927 105 R CA 0.667 56.619 56.100 -0.247 0.000 1.052 105 R CB 0.024 29.820 30.300 -0.840 0.000 1.055 105 R HN 0.651 nan 8.270 nan 0.000 0.537 106 G N -0.322 108.478 108.800 0.000 0.000 2.571 106 G HA2 0.569 4.529 3.960 -0.001 0.000 0.304 106 G HA3 0.569 4.529 3.960 -0.001 0.000 0.304 106 G C -1.736 173.248 174.900 0.139 0.000 1.314 106 G CA -0.497 44.680 45.100 0.129 0.000 0.975 106 G HN 0.003 nan 8.290 nan 0.000 0.485 107 V N 1.260 121.316 119.914 0.236 0.000 2.487 107 V HA 0.506 4.625 4.120 -0.001 0.000 0.298 107 V C -0.321 175.901 176.094 0.213 0.000 1.028 107 V CA -0.663 61.795 62.300 0.264 0.000 0.860 107 V CB 1.628 33.741 31.823 0.483 0.000 0.991 107 V HN 0.561 nan 8.190 nan 0.000 0.427 108 V N 6.209 126.144 119.914 0.034 0.000 2.417 108 V HA 0.564 4.684 4.120 -0.001 0.000 0.291 108 V C -0.146 175.805 176.094 -0.239 0.000 1.024 108 V CA -0.412 61.804 62.300 -0.139 0.000 0.861 108 V CB 1.629 33.113 31.823 -0.565 0.000 0.985 108 V HN 0.911 nan 8.190 nan 0.000 0.436 109 M N 5.382 124.870 119.600 -0.186 0.000 2.326 109 M HA 0.572 5.051 4.480 -0.001 0.000 0.306 109 M C -1.105 175.103 176.300 -0.154 0.000 1.054 109 M CA -0.455 54.643 55.300 -0.336 0.000 0.922 109 M CB 1.757 34.196 32.600 -0.267 0.000 1.632 109 M HN 0.555 nan 8.290 nan 0.000 0.436 110 L N 4.504 125.602 121.223 -0.208 0.000 3.122 110 L HA 0.338 4.677 4.340 -0.001 0.000 0.274 110 L C -0.114 176.734 176.870 -0.037 0.000 1.222 110 L CA -0.290 54.484 54.840 -0.110 0.000 1.028 110 L CB -0.185 41.694 42.059 -0.300 0.000 1.386 110 L HN 0.706 nan 8.230 nan 0.000 0.578 111 N N -0.571 118.165 118.700 0.061 0.000 2.509 111 N HA 0.467 5.207 4.740 -0.001 0.000 0.280 111 N C -0.783 174.922 175.510 0.324 0.000 1.306 111 N CA -0.861 52.268 53.050 0.130 0.000 0.782 111 N CB 1.606 40.136 38.487 0.072 0.000 1.493 111 N HN -0.093 nan 8.380 nan 0.000 0.498 112 R N -0.245 120.418 120.500 0.272 0.000 2.598 112 R HA 0.401 4.740 4.340 -0.001 0.000 0.279 112 R C 1.193 177.648 176.300 0.258 0.000 0.984 112 R CA -0.801 55.496 56.100 0.329 0.000 0.999 112 R CB 1.737 32.146 30.300 0.182 0.000 1.114 112 R HN 0.336 nan 8.270 nan 0.000 0.493 113 V N 1.779 121.866 119.914 0.287 0.000 2.469 113 V HA -0.146 3.973 4.120 -0.001 0.000 0.251 113 V C 1.005 177.161 176.094 0.103 0.000 1.064 113 V CA 1.588 64.000 62.300 0.186 0.000 1.066 113 V CB -0.211 31.685 31.823 0.122 0.000 0.667 113 V HN 0.626 nan 8.190 nan 0.000 0.461 114 M N 0.226 119.879 119.600 0.089 0.000 2.142 114 M HA 0.398 4.878 4.480 -0.001 0.000 0.299 114 M C -1.067 175.257 176.300 0.039 0.000 0.960 114 M CA -0.006 55.324 55.300 0.050 0.000 0.920 114 M CB 1.926 34.545 32.600 0.031 0.000 1.541 114 M HN 0.225 nan 8.290 nan 0.000 0.429 115 E N 3.875 124.087 120.200 0.019 0.000 2.199 115 E HA 0.308 4.657 4.350 -0.001 0.000 0.265 115 E C -0.461 176.116 176.600 -0.038 0.000 0.882 115 E CA -0.700 55.688 56.400 -0.021 0.000 0.759 115 E CB 1.500 31.170 29.700 -0.050 0.000 1.148 115 E HN 0.416 nan 8.360 nan 0.000 0.412 116 K N 1.588 121.961 120.400 -0.044 0.000 3.156 116 K HA -0.271 4.048 4.320 -0.001 0.000 0.266 116 K C 0.615 177.230 176.600 0.025 0.000 0.966 116 K CA 0.937 57.217 56.287 -0.012 0.000 0.719 116 K CB -1.578 30.906 32.500 -0.028 0.000 1.333 116 K HN 1.158 nan 8.250 nan 0.000 0.468 117 G N -0.961 107.852 108.800 0.021 0.000 2.189 117 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.267 117 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.267 117 G C 0.066 174.986 174.900 0.032 0.000 0.975 117 G CA 0.678 45.794 45.100 0.028 0.000 0.644 117 G HN 0.426 nan 8.290 nan 0.000 0.537 118 S N -0.099 115.622 115.700 0.034 0.000 2.475 118 S HA 0.671 5.141 4.470 -0.001 0.000 0.298 118 S C 0.413 175.035 174.600 0.036 0.000 1.119 118 S CA -0.691 57.534 58.200 0.042 0.000 1.085 118 S CB 1.220 64.455 63.200 0.059 0.000 1.028 118 S HN 0.395 nan 8.310 nan 0.000 0.489 119 L N 4.339 125.582 121.223 0.033 0.000 2.369 119 L HA 0.270 4.609 4.340 -0.001 0.000 0.279 119 L C 1.213 178.105 176.870 0.038 0.000 1.108 119 L CA -0.368 54.490 54.840 0.029 0.000 0.852 119 L CB 0.367 42.435 42.059 0.015 0.000 1.169 119 L HN 0.576 nan 8.230 nan 0.000 0.452 120 K N 2.358 122.788 120.400 0.051 0.000 2.314 120 K HA 0.128 4.448 4.320 -0.001 0.000 0.198 120 K C 0.342 176.970 176.600 0.047 0.000 1.045 120 K CA 0.374 56.696 56.287 0.058 0.000 0.988 120 K CB 0.075 32.619 32.500 0.074 0.000 0.783 120 K HN 0.818 nan 8.250 nan 0.000 0.484 121 C N -2.769 116.559 119.300 0.046 0.000 3.253 121 C HA 0.715 5.175 4.460 -0.001 0.000 0.342 121 C C -0.256 174.751 174.990 0.029 0.000 1.306 121 C CA -1.639 57.384 59.018 0.008 0.000 1.207 121 C CB 0.529 28.264 27.740 -0.007 0.000 1.479 121 C HN 0.293 nan 8.230 nan 0.000 0.469 122 A N 0.610 123.429 122.820 -0.002 0.000 2.448 122 A HA 0.497 4.816 4.320 -0.001 0.000 0.239 122 A C 0.383 178.006 177.584 0.065 0.000 1.080 122 A CA 0.295 52.342 52.037 0.016 0.000 0.779 122 A CB 0.107 19.108 19.000 0.002 0.000 1.026 122 A HN 1.281 nan 8.150 nan 0.000 0.499 123 Q N 1.085 120.848 119.800 -0.062 0.000 2.534 123 Q HA 0.245 4.584 4.340 -0.001 0.000 0.223 123 Q C -0.108 175.801 176.000 -0.151 0.000 1.239 123 Q CA 0.371 55.990 55.803 -0.307 0.000 0.936 123 Q CB -0.626 27.905 28.738 -0.345 0.000 1.457 123 Q HN 0.709 nan 8.270 nan 0.000 0.547 124 Y N 1.129 121.431 120.300 0.003 0.000 2.511 124 Y HA 0.277 4.826 4.550 -0.001 0.000 0.279 124 Y C -0.339 175.909 175.900 0.580 0.000 1.157 124 Y CA -1.046 57.206 58.100 0.252 0.000 1.300 124 Y CB -0.290 38.171 38.460 0.001 0.000 1.052 124 Y HN 0.411 nan 8.280 nan 0.000 0.529 125 W N 0.716 121.938 121.300 -0.131 0.000 2.864 125 W HA 0.757 5.417 4.660 -0.001 0.000 0.343 125 W C -3.133 173.315 176.519 -0.118 0.000 1.109 125 W CA -3.259 54.017 57.345 -0.114 0.000 1.192 125 W CB 0.929 30.178 29.460 -0.352 0.000 1.426 125 W HN -0.360 nan 8.180 nan 0.000 0.529 126 P HA 0.067 nan 4.420 nan 0.000 0.276 126 P C -0.297 176.911 177.300 -0.153 0.000 1.235 126 P CA 0.329 63.326 63.100 -0.171 0.000 0.772 126 P CB 1.759 33.402 31.700 -0.094 0.000 0.871 127 Q N 1.265 120.919 119.800 -0.243 0.000 2.424 127 Q HA 0.057 4.396 4.340 -0.001 0.000 0.204 127 Q C 0.230 176.216 176.000 -0.024 0.000 0.933 127 Q CA 0.854 56.592 55.803 -0.109 0.000 0.929 127 Q CB 0.221 28.859 28.738 -0.166 0.000 1.037 127 Q HN 0.460 nan 8.270 nan 0.000 0.511 128 K N 0.073 120.442 120.400 -0.052 0.000 2.376 128 K HA 0.160 4.480 4.320 -0.001 0.000 0.257 128 K C -0.206 176.377 176.600 -0.029 0.000 0.939 128 K CA -0.329 55.939 56.287 -0.033 0.000 0.809 128 K CB 1.661 34.132 32.500 -0.048 0.000 1.121 128 K HN -0.131 nan 8.250 nan 0.000 0.425 129 E N 1.682 121.874 120.200 -0.013 0.000 2.086 129 E HA -0.275 4.074 4.350 -0.001 0.000 0.200 129 E C 1.547 178.129 176.600 -0.030 0.000 1.012 129 E CA 1.775 58.166 56.400 -0.015 0.000 0.812 129 E CB 0.152 29.847 29.700 -0.008 0.000 0.743 129 E HN 0.612 nan 8.360 nan 0.000 0.453 130 E N 0.366 120.547 120.200 -0.033 0.000 2.427 130 E HA -0.110 4.239 4.350 -0.001 0.000 0.196 130 E C 0.132 176.701 176.600 -0.053 0.000 1.028 130 E CA 0.678 57.055 56.400 -0.039 0.000 0.864 130 E CB 0.156 29.835 29.700 -0.034 0.000 0.813 130 E HN -0.033 nan 8.360 nan 0.000 0.514 131 K N 2.974 123.337 120.400 -0.062 0.000 2.360 131 K HA 0.110 4.430 4.320 -0.001 0.000 0.235 131 K C 0.148 176.687 176.600 -0.102 0.000 1.077 131 K CA -0.202 56.036 56.287 -0.082 0.000 1.035 131 K CB 0.822 33.270 32.500 -0.086 0.000 1.623 131 K HN 0.299 nan 8.250 nan 0.000 0.462 132 E N 2.891 123.027 120.200 -0.107 0.000 2.374 132 E HA 0.186 4.536 4.350 -0.001 0.000 0.260 132 E C -0.458 176.025 176.600 -0.196 0.000 1.101 132 E CA -0.266 56.054 56.400 -0.133 0.000 0.907 132 E CB 1.069 30.698 29.700 -0.118 0.000 1.014 132 E HN 0.219 nan 8.360 nan 0.000 0.427 133 M N 2.135 121.574 119.600 -0.269 0.000 2.300 133 M HA 0.437 4.916 4.480 -0.001 0.000 0.348 133 M C -0.306 175.627 176.300 -0.612 0.000 1.151 133 M CA -0.607 54.418 55.300 -0.459 0.000 1.046 133 M CB 1.367 33.628 32.600 -0.565 0.000 1.647 133 M HN 0.392 nan 8.290 nan 0.000 0.451 134 I N 2.822 123.029 120.570 -0.605 0.000 2.389 134 I HA 0.361 4.530 4.170 -0.001 0.000 0.288 134 I C -1.262 174.517 176.117 -0.563 0.000 0.999 134 I CA -0.421 60.592 61.300 -0.480 0.000 1.129 134 I CB 1.337 39.193 38.000 -0.240 0.000 1.288 134 I HN 0.559 nan 8.210 nan 0.000 0.444 135 F N 5.121 125.053 119.950 -0.030 0.000 2.313 135 F HA 0.308 4.834 4.527 -0.001 0.000 0.369 135 F C 1.403 177.191 175.800 -0.020 0.000 1.109 135 F CA -0.479 57.517 58.000 -0.007 0.000 1.132 135 F CB 0.663 39.688 39.000 0.042 0.000 1.291 135 F HN 0.510 nan 8.300 nan 0.000 0.496 136 E N 1.117 121.363 120.200 0.077 0.000 2.208 136 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 136 E C 1.353 177.989 176.600 0.059 0.000 0.988 136 E CA 1.160 57.584 56.400 0.040 0.000 0.828 136 E CB -0.010 29.695 29.700 0.008 0.000 0.763 136 E HN 0.677 nan 8.360 nan 0.000 0.478 137 D N 1.018 121.468 120.400 0.083 0.000 2.144 137 D HA -0.135 4.504 4.640 -0.001 0.000 0.200 137 D C 1.820 178.172 176.300 0.087 0.000 0.978 137 D CA 1.691 55.737 54.000 0.077 0.000 0.833 137 D CB -0.604 40.238 40.800 0.069 0.000 0.961 137 D HN 0.198 nan 8.370 nan 0.000 0.470 138 T N -4.014 110.601 114.554 0.103 0.000 3.092 138 T HA 0.140 4.489 4.350 -0.001 0.000 0.258 138 T C 0.472 175.194 174.700 0.037 0.000 1.031 138 T CA -0.128 62.021 62.100 0.081 0.000 0.925 138 T CB -0.558 68.366 68.868 0.093 0.000 1.036 138 T HN 0.043 nan 8.240 nan 0.000 0.544 139 N N 0.802 119.528 118.700 0.043 0.000 2.714 139 N HA -0.128 4.612 4.740 -0.001 0.000 0.253 139 N C -1.075 174.406 175.510 -0.047 0.000 1.024 139 N CA 0.400 53.446 53.050 -0.008 0.000 0.726 139 N CB -1.783 36.682 38.487 -0.037 0.000 0.908 139 N HN 0.707 nan 8.380 nan 0.000 0.542 140 L N -0.508 120.736 121.223 0.034 0.000 2.388 140 L HA 0.539 4.878 4.340 -0.001 0.000 0.264 140 L C 0.211 177.118 176.870 0.061 0.000 0.998 140 L CA -0.878 53.973 54.840 0.020 0.000 0.817 140 L CB 2.160 44.284 42.059 0.109 0.000 1.338 140 L HN 0.052 nan 8.230 nan 0.000 0.414 141 K N 1.921 122.308 120.400 -0.023 0.000 2.316 141 K HA 0.733 5.052 4.320 -0.001 0.000 0.251 141 K C -1.861 174.693 176.600 -0.076 0.000 0.934 141 K CA -0.678 55.561 56.287 -0.081 0.000 0.802 141 K CB 2.245 34.687 32.500 -0.096 0.000 1.171 141 K HN 0.390 nan 8.250 nan 0.000 0.426 142 L N 2.329 123.469 121.223 -0.138 0.000 2.409 142 L HA 0.528 4.867 4.340 -0.001 0.000 0.272 142 L C -1.514 175.266 176.870 -0.150 0.000 0.980 142 L CA 0.135 54.866 54.840 -0.182 0.000 0.826 142 L CB 2.306 44.182 42.059 -0.304 0.000 1.268 142 L HN 0.651 nan 8.230 nan 0.000 0.407 143 T N 5.182 119.671 114.554 -0.109 0.000 2.848 143 T HA 0.460 4.810 4.350 -0.001 0.000 0.285 143 T C -0.960 173.715 174.700 -0.042 0.000 0.995 143 T CA -0.407 61.650 62.100 -0.072 0.000 0.970 143 T CB 1.485 70.321 68.868 -0.054 0.000 0.976 143 T HN 0.559 nan 8.240 nan 0.000 0.441 144 L N 4.710 125.925 121.223 -0.015 0.000 2.410 144 L HA 0.318 4.657 4.340 -0.001 0.000 0.273 144 L C 0.372 177.247 176.870 0.009 0.000 1.144 144 L CA 0.192 55.047 54.840 0.025 0.000 0.863 144 L CB -0.193 41.902 42.059 0.060 0.000 1.140 144 L HN 0.602 nan 8.230 nan 0.000 0.463 145 I N 2.222 122.798 120.570 0.010 0.000 2.947 145 I HA 0.180 4.350 4.170 -0.001 0.000 0.263 145 I C 0.907 177.029 176.117 0.008 0.000 1.130 145 I CA 1.022 62.325 61.300 0.005 0.000 1.448 145 I CB -0.550 37.451 38.000 0.002 0.000 1.222 145 I HN 0.793 nan 8.210 nan 0.000 0.453 146 S N 0.180 115.887 115.700 0.011 0.000 2.685 146 S HA 0.674 5.143 4.470 -0.001 0.000 0.282 146 S C -0.800 173.810 174.600 0.017 0.000 1.159 146 S CA -0.604 57.602 58.200 0.010 0.000 0.833 146 S CB 3.195 66.397 63.200 0.002 0.000 1.151 146 S HN 0.202 nan 8.310 nan 0.000 0.485 147 E N 0.262 120.469 120.200 0.012 0.000 2.428 147 E HA 0.215 4.564 4.350 -0.001 0.000 0.307 147 E C -2.392 174.205 176.600 -0.006 0.000 0.902 147 E CA -0.273 56.136 56.400 0.015 0.000 0.799 147 E CB 1.308 31.036 29.700 0.047 0.000 1.351 147 E HN 0.628 nan 8.360 nan 0.000 0.392 148 D N 6.246 126.631 120.400 -0.025 0.000 2.454 148 D HA 0.266 4.906 4.640 -0.001 0.000 0.225 148 D C -0.495 175.745 176.300 -0.101 0.000 1.081 148 D CA -0.366 53.606 54.000 -0.047 0.000 0.864 148 D CB 0.509 41.289 40.800 -0.033 0.000 1.040 148 D HN 0.503 nan 8.370 nan 0.000 0.517 149 I N 4.102 124.609 120.570 -0.105 0.000 2.301 149 I HA 0.181 4.350 4.170 -0.001 0.000 0.292 149 I C 1.021 177.006 176.117 -0.219 0.000 1.046 149 I CA -0.416 60.789 61.300 -0.158 0.000 1.282 149 I CB 0.813 38.753 38.000 -0.101 0.000 1.409 149 I HN 0.020 nan 8.210 nan 0.000 0.484 150 K N 3.360 123.525 120.400 -0.392 0.000 2.393 150 K HA 0.460 4.780 4.320 -0.001 0.000 0.241 150 K C 0.959 177.394 176.600 -0.276 0.000 1.055 150 K CA -0.785 55.270 56.287 -0.386 0.000 0.951 150 K CB 1.100 33.200 32.500 -0.666 0.000 1.285 150 K HN 0.388 nan 8.250 nan 0.000 0.500 151 S N 0.493 116.131 115.700 -0.103 0.000 2.354 151 S HA -0.206 4.263 4.470 -0.001 0.000 0.219 151 S C 2.035 176.653 174.600 0.028 0.000 1.035 151 S CA 1.910 60.129 58.200 0.031 0.000 1.037 151 S CB -0.448 62.857 63.200 0.175 0.000 0.956 151 S HN 0.692 nan 8.310 nan 0.000 0.428 152 Y N 0.532 120.756 120.300 -0.126 0.000 2.510 152 Y HA 0.427 4.976 4.550 -0.001 0.000 0.273 152 Y C 0.658 176.377 175.900 -0.300 0.000 1.119 152 Y CA -0.724 57.247 58.100 -0.215 0.000 1.286 152 Y CB -0.200 38.193 38.460 -0.111 0.000 1.061 152 Y HN 0.434 nan 8.280 nan 0.000 0.542 153 Y N -1.391 118.508 120.300 -0.668 0.000 2.655 153 Y HA 0.796 5.345 4.550 -0.001 0.000 0.336 153 Y C -1.391 174.351 175.900 -0.263 0.000 1.154 153 Y CA -1.842 55.970 58.100 -0.480 0.000 1.055 153 Y CB 1.496 39.748 38.460 -0.347 0.000 1.295 153 Y HN -0.222 nan 8.280 nan 0.000 0.465 154 T N 2.314 116.852 114.554 -0.027 0.000 2.881 154 T HA 0.563 4.912 4.350 -0.001 0.000 0.291 154 T C -1.424 173.363 174.700 0.146 0.000 0.990 154 T CA -0.621 61.443 62.100 -0.059 0.000 0.976 154 T CB 1.361 70.178 68.868 -0.085 0.000 0.970 154 T HN 0.615 nan 8.240 nan 0.000 0.438 155 V N 4.837 124.795 119.914 0.073 0.000 2.435 155 V HA 0.594 4.713 4.120 -0.001 0.000 0.290 155 V C 0.094 176.120 176.094 -0.112 0.000 1.030 155 V CA -0.838 61.406 62.300 -0.094 0.000 0.881 155 V CB 1.489 33.230 31.823 -0.137 0.000 0.983 155 V HN 0.721 nan 8.190 nan 0.000 0.445 156 R N 3.380 123.795 120.500 -0.140 0.000 2.750 156 R HA 0.612 4.952 4.340 -0.001 0.000 0.281 156 R C -1.110 175.151 176.300 -0.065 0.000 0.972 156 R CA -0.858 55.214 56.100 -0.046 0.000 0.912 156 R CB 2.350 32.672 30.300 0.037 0.000 1.187 156 R HN 0.644 nan 8.270 nan 0.000 0.464 157 Q N 2.233 122.014 119.800 -0.031 0.000 2.307 157 Q HA 0.472 4.812 4.340 -0.001 0.000 0.262 157 Q C -0.835 175.164 176.000 -0.002 0.000 0.961 157 Q CA -0.411 55.378 55.803 -0.023 0.000 0.882 157 Q CB 1.774 30.502 28.738 -0.016 0.000 1.264 157 Q HN 0.324 nan 8.270 nan 0.000 0.446 158 L N 1.273 122.497 121.223 0.002 0.000 2.323 158 L HA 0.584 4.923 4.340 -0.001 0.000 0.265 158 L C -0.454 176.407 176.870 -0.014 0.000 1.012 158 L CA -0.839 53.990 54.840 -0.018 0.000 0.820 158 L CB 2.120 44.145 42.059 -0.056 0.000 1.334 158 L HN 0.570 nan 8.230 nan 0.000 0.427 159 E N 1.802 121.983 120.200 -0.031 0.000 2.191 159 E HA 0.429 4.779 4.350 -0.001 0.000 0.263 159 E C -1.744 174.850 176.600 -0.011 0.000 0.881 159 E CA -0.785 55.616 56.400 0.002 0.000 0.757 159 E CB 1.969 31.673 29.700 0.007 0.000 1.147 159 E HN 0.342 nan 8.360 nan 0.000 0.414 160 L N 4.227 125.492 121.223 0.070 0.000 2.282 160 L HA 0.435 4.774 4.340 -0.001 0.000 0.288 160 L C -0.878 176.116 176.870 0.207 0.000 1.033 160 L CA -0.106 54.807 54.840 0.122 0.000 0.807 160 L CB 1.422 43.649 42.059 0.280 0.000 1.209 160 L HN 0.645 nan 8.230 nan 0.000 0.423 161 E N 3.652 123.875 120.200 0.039 0.000 2.199 161 E HA 0.214 4.563 4.350 -0.001 0.000 0.265 161 E C -1.029 175.405 176.600 -0.277 0.000 0.882 161 E CA -0.707 55.666 56.400 -0.045 0.000 0.759 161 E CB 1.120 30.800 29.700 -0.033 0.000 1.148 161 E HN 0.572 nan 8.360 nan 0.000 0.412 162 N N 5.755 124.127 118.700 -0.547 0.000 2.508 162 N HA 0.061 4.801 4.740 -0.001 0.000 0.253 162 N C 0.892 176.227 175.510 -0.293 0.000 1.145 162 N CA 0.073 52.716 53.050 -0.678 0.000 0.973 162 N CB 0.341 38.221 38.487 -1.012 0.000 1.305 162 N HN 0.677 nan 8.380 nan 0.000 0.506 163 L N 1.720 122.823 121.223 -0.200 0.000 2.263 163 L HA -0.197 4.143 4.340 -0.001 0.000 0.216 163 L C 1.877 178.694 176.870 -0.089 0.000 1.111 163 L CA 1.027 55.799 54.840 -0.113 0.000 0.773 163 L CB -0.513 41.494 42.059 -0.086 0.000 0.906 163 L HN 0.432 nan 8.230 nan 0.000 0.439 164 T N -1.387 113.102 114.554 -0.108 0.000 2.777 164 T HA -0.144 4.205 4.350 -0.001 0.000 0.266 164 T C 1.857 176.533 174.700 -0.040 0.000 1.040 164 T CA 2.001 64.062 62.100 -0.065 0.000 1.141 164 T CB -0.168 68.661 68.868 -0.066 0.000 0.868 164 T HN 0.594 nan 8.240 nan 0.000 0.444 165 T N -1.729 112.797 114.554 -0.046 0.000 2.985 165 T HA 0.196 4.546 4.350 -0.001 0.000 0.254 165 T C 0.841 175.547 174.700 0.010 0.000 1.021 165 T CA -0.015 62.086 62.100 0.002 0.000 0.957 165 T CB 0.098 68.992 68.868 0.044 0.000 1.047 165 T HN 0.352 nan 8.240 nan 0.000 0.511 166 Q N 0.199 119.987 119.800 -0.020 0.000 2.424 166 Q HA -0.182 4.158 4.340 -0.001 0.000 0.234 166 Q C -0.085 175.943 176.000 0.046 0.000 0.748 166 Q CA 1.026 56.828 55.803 -0.002 0.000 1.286 166 Q CB -1.719 27.023 28.738 0.006 0.000 1.494 166 Q HN 0.863 nan 8.270 nan 0.000 0.683 167 E N 1.551 121.806 120.200 0.092 0.000 2.373 167 E HA 0.241 4.591 4.350 -0.001 0.000 0.267 167 E C 0.063 176.843 176.600 0.300 0.000 1.032 167 E CA 0.739 57.271 56.400 0.219 0.000 0.889 167 E CB 0.732 30.653 29.700 0.368 0.000 0.984 167 E HN 0.227 nan 8.360 nan 0.000 0.425 168 T N 1.981 116.703 114.554 0.280 0.000 2.924 168 T HA 0.655 5.004 4.350 -0.001 0.000 0.291 168 T C -0.403 174.453 174.700 0.260 0.000 1.045 168 T CA -1.034 61.233 62.100 0.278 0.000 1.015 168 T CB 1.835 70.785 68.868 0.138 0.000 1.103 168 T HN 0.526 nan 8.240 nan 0.000 0.496 169 R N -0.017 120.631 120.500 0.246 0.000 2.668 169 R HA 0.425 4.764 4.340 -0.001 0.000 0.272 169 R C -1.539 174.815 176.300 0.089 0.000 1.019 169 R CA -0.644 55.520 56.100 0.106 0.000 0.894 169 R CB 2.150 32.440 30.300 -0.018 0.000 1.228 169 R HN 0.918 nan 8.270 nan 0.000 0.460 170 E N 4.745 124.971 120.200 0.042 0.000 2.134 170 E HA 0.258 4.607 4.350 -0.001 0.000 0.278 170 E C -0.720 175.897 176.600 0.028 0.000 0.959 170 E CA -0.637 55.784 56.400 0.034 0.000 0.783 170 E CB 0.849 30.562 29.700 0.021 0.000 1.095 170 E HN 0.290 nan 8.360 nan 0.000 0.399 171 I N 5.486 126.090 120.570 0.056 0.000 2.377 171 I HA 0.259 4.428 4.170 -0.001 0.000 0.293 171 I C 0.002 176.161 176.117 0.070 0.000 0.987 171 I CA -0.864 60.492 61.300 0.094 0.000 1.185 171 I CB 1.135 39.273 38.000 0.229 0.000 1.341 171 I HN 0.640 nan 8.210 nan 0.000 0.455 172 L N 5.754 127.004 121.223 0.044 0.000 2.276 172 L HA 0.324 4.664 4.340 -0.001 0.000 0.286 172 L C 0.356 177.231 176.870 0.008 0.000 1.061 172 L CA -0.314 54.487 54.840 -0.065 0.000 0.807 172 L CB 0.553 42.534 42.059 -0.129 0.000 1.177 172 L HN 0.529 nan 8.230 nan 0.000 0.429 173 H N 4.373 123.323 119.070 -0.199 0.000 2.581 173 H HA 0.305 4.860 4.556 -0.001 0.000 0.308 173 H C -1.392 173.801 175.328 -0.227 0.000 1.040 173 H CA -0.671 55.306 56.048 -0.119 0.000 1.231 173 H CB 0.767 30.420 29.762 -0.181 0.000 1.396 173 H HN 0.403 nan 8.280 nan 0.000 0.467 174 F N 4.670 124.521 119.950 -0.165 0.000 2.334 174 F HA 0.148 4.674 4.527 -0.001 0.000 0.367 174 F C 0.363 176.202 175.800 0.065 0.000 1.115 174 F CA -0.431 57.558 58.000 -0.018 0.000 1.116 174 F CB 0.585 39.480 39.000 -0.175 0.000 1.230 174 F HN 0.591 nan 8.300 nan 0.000 0.484 175 H N 4.175 123.301 119.070 0.093 0.000 2.673 175 H HA 0.184 4.739 4.556 -0.001 0.000 0.293 175 H C -1.225 174.098 175.328 -0.010 0.000 1.065 175 H CA -0.958 55.039 56.048 -0.087 0.000 1.236 175 H CB 0.602 30.188 29.762 -0.293 0.000 1.389 175 H HN 0.625 nan 8.280 nan 0.000 0.481 176 Y N 5.046 125.191 120.300 -0.257 0.000 2.436 176 Y HA 0.044 4.594 4.550 -0.001 0.000 0.343 176 Y C 0.917 176.758 175.900 -0.098 0.000 1.008 176 Y CA 0.217 57.967 58.100 -0.584 0.000 1.241 176 Y CB 0.943 38.712 38.460 -1.151 0.000 1.153 176 Y HN 0.693 nan 8.280 nan 0.000 0.521 177 T N -1.385 112.988 114.554 -0.301 0.000 3.023 177 T HA -0.000 4.349 4.350 -0.001 0.000 0.253 177 T C 0.966 175.603 174.700 -0.105 0.000 1.038 177 T CA 0.537 62.512 62.100 -0.207 0.000 0.962 177 T CB -0.300 68.346 68.868 -0.370 0.000 1.018 177 T HN 0.644 nan 8.240 nan 0.000 0.521 178 T N -1.387 113.025 114.554 -0.236 0.000 3.264 178 T HA 0.210 4.559 4.350 -0.001 0.000 0.257 178 T C -0.092 174.732 174.700 0.207 0.000 0.976 178 T CA -0.930 61.130 62.100 -0.067 0.000 0.908 178 T CB -0.532 68.251 68.868 -0.142 0.000 1.082 178 T HN 0.457 nan 8.240 nan 0.000 0.567 179 W N 4.458 125.908 121.300 0.251 0.000 2.311 179 W HA 0.322 4.982 4.660 -0.001 0.000 0.310 179 W C -2.408 174.120 176.519 0.015 0.000 1.274 179 W CA -2.787 54.667 57.345 0.182 0.000 1.215 179 W CB 1.060 30.577 29.460 0.095 0.000 1.227 179 W HN 0.158 nan 8.180 nan 0.000 0.523 180 P HA -0.082 nan 4.420 nan 0.000 0.267 180 P C 0.639 177.960 177.300 0.035 0.000 1.200 180 P CA 0.425 63.511 63.100 -0.023 0.000 0.772 180 P CB 1.187 32.819 31.700 -0.113 0.000 0.855 181 D N 0.625 120.942 120.400 -0.137 0.000 2.133 181 D HA -0.121 4.519 4.640 -0.001 0.000 0.195 181 D C 0.444 176.340 176.300 -0.673 0.000 0.997 181 D CA 1.774 55.490 54.000 -0.474 0.000 0.840 181 D CB -0.138 40.220 40.800 -0.737 0.000 0.947 181 D HN 0.355 nan 8.370 nan 0.000 0.452 182 F N -1.187 118.808 119.950 0.075 0.000 2.588 182 F HA 0.527 5.053 4.527 -0.001 0.000 0.314 182 F C 1.064 176.882 175.800 0.030 0.000 1.069 182 F CA -0.639 57.394 58.000 0.055 0.000 0.931 182 F CB 1.822 40.838 39.000 0.027 0.000 1.260 182 F HN 0.093 nan 8.300 nan 0.000 0.465 183 G N 0.311 109.248 108.800 0.229 0.000 2.796 183 G HA2 0.140 4.100 3.960 -0.001 0.000 0.226 183 G HA3 0.140 4.100 3.960 -0.001 0.000 0.226 183 G C -1.075 173.826 174.900 0.002 0.000 1.381 183 G CA -0.629 44.518 45.100 0.079 0.000 0.867 183 G HN 1.465 nan 8.290 nan 0.000 0.552 184 V N -2.577 117.232 119.914 -0.175 0.000 2.966 184 V HA 0.855 4.974 4.120 -0.001 0.000 0.317 184 V C -1.980 173.693 176.094 -0.702 0.000 1.070 184 V CA -2.052 59.903 62.300 -0.576 0.000 1.008 184 V CB 1.589 33.100 31.823 -0.521 0.000 1.070 184 V HN 0.762 nan 8.190 nan 0.000 0.457 185 P HA 0.167 nan 4.420 nan 0.000 0.269 185 P C 0.669 177.899 177.300 -0.117 0.000 1.209 185 P CA -0.001 62.760 63.100 -0.565 0.000 0.776 185 P CB 0.485 31.837 31.700 -0.581 0.000 0.876 186 E N 0.215 120.378 120.200 -0.062 0.000 2.118 186 E HA -0.102 4.247 4.350 -0.001 0.000 0.195 186 E C 0.666 177.292 176.600 0.043 0.000 0.992 186 E CA 1.408 57.810 56.400 0.003 0.000 0.804 186 E CB -0.017 29.679 29.700 -0.006 0.000 0.741 186 E HN 0.359 nan 8.360 nan 0.000 0.458 187 S N 0.179 115.915 115.700 0.059 0.000 2.513 187 S HA 0.297 4.766 4.470 -0.001 0.000 0.299 187 S C -2.301 172.360 174.600 0.102 0.000 1.087 187 S CA -1.657 56.568 58.200 0.041 0.000 1.012 187 S CB 1.980 65.194 63.200 0.024 0.000 1.044 187 S HN -0.200 nan 8.310 nan 0.000 0.485 188 P HA 0.224 nan 4.420 nan 0.000 0.253 188 P C 1.016 178.351 177.300 0.058 0.000 1.260 188 P CA 0.079 63.114 63.100 -0.109 0.000 0.800 188 P CB -0.005 31.393 31.700 -0.503 0.000 1.162 189 A N 2.043 124.894 122.820 0.051 0.000 1.834 189 A HA -0.198 4.122 4.320 -0.001 0.000 0.216 189 A C 2.469 180.113 177.584 0.101 0.000 1.203 189 A CA 2.754 54.827 52.037 0.060 0.000 0.621 189 A CB -1.553 17.482 19.000 0.058 0.000 0.841 189 A HN 0.372 nan 8.150 nan 0.000 0.446 190 S N -0.970 114.789 115.700 0.099 0.000 2.382 190 S HA -0.186 4.283 4.470 -0.001 0.000 0.228 190 S C 1.801 176.778 174.600 0.628 0.000 1.027 190 S CA 1.504 59.739 58.200 0.059 0.000 0.991 190 S CB -0.797 62.464 63.200 0.102 0.000 0.823 190 S HN 0.529 nan 8.310 nan 0.000 0.469 191 F N 2.605 122.828 119.950 0.456 0.000 2.069 191 F HA -0.014 4.513 4.527 -0.001 0.000 0.298 191 F C 1.974 177.913 175.800 0.231 0.000 1.113 191 F CA 1.233 59.435 58.000 0.337 0.000 1.214 191 F CB -0.558 38.587 39.000 0.242 0.000 0.978 191 F HN 0.116 nan 8.300 nan 0.000 0.474 192 L N 0.140 121.397 121.223 0.055 0.000 2.083 192 L HA -0.259 4.080 4.340 -0.001 0.000 0.209 192 L C 2.451 179.139 176.870 -0.303 0.000 1.083 192 L CA 1.364 55.985 54.840 -0.365 0.000 0.752 192 L CB -0.841 41.040 42.059 -0.296 0.000 0.899 192 L HN 0.232 nan 8.230 nan 0.000 0.433 193 N N -0.272 118.540 118.700 0.188 0.000 2.120 193 N HA -0.222 4.517 4.740 -0.001 0.000 0.188 193 N C 1.872 177.611 175.510 0.382 0.000 1.024 193 N CA 1.426 54.734 53.050 0.431 0.000 0.852 193 N CB -0.156 38.576 38.487 0.408 0.000 1.003 193 N HN 0.206 nan 8.380 nan 0.000 0.424 194 F N 2.063 122.185 119.950 0.287 0.000 2.126 194 F HA -0.174 4.352 4.527 -0.001 0.000 0.299 194 F C 2.218 177.891 175.800 -0.212 0.000 1.096 194 F CA 0.890 58.877 58.000 -0.021 0.000 1.255 194 F CB -0.537 38.632 39.000 0.281 0.000 0.997 194 F HN -0.022 nan 8.300 nan 0.000 0.479 195 L N -0.380 120.624 121.223 -0.364 0.000 2.046 195 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 195 L C 2.066 178.628 176.870 -0.513 0.000 1.077 195 L CA 1.873 56.318 54.840 -0.659 0.000 0.747 195 L CB -1.265 40.191 42.059 -1.004 0.000 0.896 195 L HN 0.086 nan 8.230 nan 0.000 0.432 196 F N 0.180 120.004 119.950 -0.210 0.000 2.216 196 F HA -0.134 4.393 4.527 -0.001 0.000 0.300 196 F C 2.502 178.204 175.800 -0.163 0.000 1.085 196 F CA 1.464 59.383 58.000 -0.135 0.000 1.326 196 F CB -0.954 38.037 39.000 -0.015 0.000 1.027 196 F HN 0.128 nan 8.300 nan 0.000 0.497 197 K N 0.692 121.063 120.400 -0.049 0.000 2.057 197 K HA -0.068 4.252 4.320 -0.001 0.000 0.206 197 K C 2.008 178.354 176.600 -0.424 0.000 1.050 197 K CA 1.115 57.321 56.287 -0.135 0.000 0.935 197 K CB -0.696 31.687 32.500 -0.194 0.000 0.715 197 K HN 0.083 nan 8.250 nan 0.000 0.439 198 V N 1.091 120.493 119.914 -0.854 0.000 2.343 198 V HA -0.241 3.879 4.120 -0.001 0.000 0.247 198 V C 2.322 178.104 176.094 -0.520 0.000 1.051 198 V CA 2.023 63.592 62.300 -1.219 0.000 1.036 198 V CB -0.456 30.767 31.823 -1.000 0.000 0.654 198 V HN 0.307 nan 8.190 nan 0.000 0.451 199 R N -0.152 120.168 120.500 -0.300 0.000 2.081 199 R HA -0.180 4.159 4.340 -0.001 0.000 0.235 199 R C 2.323 178.584 176.300 -0.066 0.000 1.131 199 R CA 1.713 57.733 56.100 -0.132 0.000 0.960 199 R CB -0.320 29.951 30.300 -0.048 0.000 0.856 199 R HN 0.602 nan 8.270 nan 0.000 0.436 200 E N 0.354 120.528 120.200 -0.043 0.000 2.153 200 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 200 E C 2.005 178.631 176.600 0.043 0.000 0.988 200 E CA 1.573 57.983 56.400 0.017 0.000 0.811 200 E CB 0.000 29.730 29.700 0.050 0.000 0.746 200 E HN 0.353 nan 8.360 nan 0.000 0.466 201 S N -0.707 115.023 115.700 0.049 0.000 2.442 201 S HA -0.055 4.415 4.470 -0.001 0.000 0.236 201 S C 1.804 176.460 174.600 0.094 0.000 1.007 201 S CA 0.810 59.094 58.200 0.140 0.000 0.965 201 S CB -0.092 63.306 63.200 0.329 0.000 0.773 201 S HN 0.424 nan 8.310 nan 0.000 0.504 202 G N 0.329 109.160 108.800 0.051 0.000 2.176 202 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.253 202 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.253 202 G C 0.925 175.887 174.900 0.103 0.000 0.979 202 G CA 0.495 45.643 45.100 0.080 0.000 0.641 202 G HN 0.616 nan 8.290 nan 0.000 0.530 203 S N -0.225 115.493 115.700 0.030 0.000 2.469 203 S HA 0.058 4.528 4.470 -0.001 0.000 0.238 203 S C 1.984 176.589 174.600 0.009 0.000 0.998 203 S CA 1.228 59.414 58.200 -0.023 0.000 0.957 203 S CB -0.120 63.097 63.200 0.028 0.000 0.764 203 S HN 0.545 nan 8.310 nan 0.000 0.514 204 L N 0.921 122.143 121.223 -0.001 0.000 2.607 204 L HA 0.217 4.556 4.340 -0.001 0.000 0.228 204 L C 1.080 177.931 176.870 -0.031 0.000 1.123 204 L CA -0.241 54.576 54.840 -0.039 0.000 0.890 204 L CB -0.120 41.900 42.059 -0.065 0.000 1.103 204 L HN 0.145 nan 8.230 nan 0.000 0.468 205 S N 0.746 116.476 115.700 0.049 0.000 2.572 205 S HA 0.121 4.590 4.470 -0.001 0.000 0.279 205 S C -1.379 173.207 174.600 -0.024 0.000 1.341 205 S CA -0.954 57.259 58.200 0.022 0.000 1.043 205 S CB 1.038 64.273 63.200 0.058 0.000 0.887 205 S HN -0.047 nan 8.310 nan 0.000 0.516 206 P HA -0.038 nan 4.420 nan 0.000 0.225 206 P C 0.608 177.833 177.300 -0.124 0.000 1.148 206 P CA 0.973 64.020 63.100 -0.088 0.000 0.779 206 P CB 0.032 31.685 31.700 -0.079 0.000 0.780 207 E N -1.932 118.149 120.200 -0.199 0.000 2.338 207 E HA -0.097 4.253 4.350 -0.001 0.000 0.197 207 E C 0.546 176.855 176.600 -0.486 0.000 1.007 207 E CA 0.655 56.848 56.400 -0.346 0.000 0.849 207 E CB -0.177 29.253 29.700 -0.450 0.000 0.774 207 E HN 0.512 nan 8.360 nan 0.000 0.506 208 H N -0.951 118.084 119.070 -0.058 0.000 2.812 208 H HA 0.368 4.924 4.556 -0.001 0.000 0.355 208 H C 0.522 175.804 175.328 -0.077 0.000 1.207 208 H CA -0.594 55.415 56.048 -0.065 0.000 1.217 208 H CB 0.906 30.635 29.762 -0.054 0.000 1.874 208 H HN 0.035 nan 8.280 nan 0.000 0.581 209 G N 0.571 109.414 108.800 0.071 0.000 2.684 209 G HA2 0.182 4.142 3.960 -0.001 0.000 0.255 209 G HA3 0.182 4.142 3.960 -0.001 0.000 0.255 209 G C -2.422 172.469 174.900 -0.015 0.000 1.219 209 G CA -0.807 44.288 45.100 -0.009 0.000 0.901 209 G HN 0.288 nan 8.290 nan 0.000 0.548 210 P HA 0.128 nan 4.420 nan 0.000 0.268 210 P C 0.279 177.551 177.300 -0.048 0.000 1.205 210 P CA -0.422 62.635 63.100 -0.073 0.000 0.771 210 P CB 0.980 32.635 31.700 -0.075 0.000 0.858 211 V N 4.791 124.687 119.914 -0.031 0.000 2.740 211 V HA 0.024 4.143 4.120 -0.001 0.000 0.303 211 V C -0.194 175.911 176.094 0.019 0.000 1.054 211 V CA 0.062 62.366 62.300 0.008 0.000 1.106 211 V CB 0.657 32.512 31.823 0.053 0.000 0.957 211 V HN 0.171 nan 8.190 nan 0.000 0.486 212 V N 7.305 127.209 119.914 -0.016 0.000 2.383 212 V HA 0.377 4.496 4.120 -0.001 0.000 0.275 212 V C -0.107 175.990 176.094 0.005 0.000 1.036 212 V CA -0.316 61.960 62.300 -0.040 0.000 0.889 212 V CB 1.425 33.145 31.823 -0.171 0.000 0.985 212 V HN 0.682 nan 8.190 nan 0.000 0.459 213 V N 5.622 125.534 119.914 -0.004 0.000 2.409 213 V HA 0.487 4.606 4.120 -0.001 0.000 0.291 213 V C -0.364 175.700 176.094 -0.050 0.000 1.020 213 V CA -0.724 61.518 62.300 -0.098 0.000 0.848 213 V CB 1.426 33.179 31.823 -0.118 0.000 0.990 213 V HN 1.117 nan 8.190 nan 0.000 0.430 214 H N 1.826 120.863 119.070 -0.055 0.000 2.616 214 H HA 0.824 5.379 4.556 -0.001 0.000 0.353 214 H C 0.061 175.333 175.328 -0.094 0.000 1.170 214 H CA -0.562 55.444 56.048 -0.070 0.000 1.212 214 H CB 1.609 31.302 29.762 -0.114 0.000 1.653 214 H HN 0.510 nan 8.280 nan 0.000 0.537 215 S N 0.799 116.549 115.700 0.082 0.000 2.646 215 S HA 0.708 5.178 4.470 -0.001 0.000 0.273 215 S C -0.554 174.119 174.600 0.122 0.000 1.168 215 S CA -0.035 58.181 58.200 0.026 0.000 1.013 215 S CB -0.016 63.199 63.200 0.025 0.000 1.098 215 S HN 1.042 nan 8.310 nan 0.000 0.544 216 S N 0.038 115.770 115.700 0.053 0.000 2.570 216 S HA 0.762 5.231 4.470 -0.001 0.000 0.270 216 S C -0.473 174.177 174.600 0.083 0.000 1.149 216 S CA -0.557 57.682 58.200 0.065 0.000 0.837 216 S CB 0.813 64.044 63.200 0.051 0.000 1.124 216 S HN 1.182 nan 8.310 nan 0.000 0.465 217 A N 0.998 123.868 122.820 0.082 0.000 2.586 217 A HA 0.530 4.849 4.320 -0.001 0.000 0.231 217 A C 1.530 179.235 177.584 0.202 0.000 1.055 217 A CA 0.950 53.090 52.037 0.173 0.000 0.756 217 A CB -1.267 17.798 19.000 0.109 0.000 0.988 217 A HN 2.695 nan 8.150 nan 0.000 0.509 218 G N 0.620 109.601 108.800 0.302 0.000 2.588 218 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.273 218 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.273 218 G C 0.117 175.049 174.900 0.053 0.000 1.211 218 G CA 0.227 45.404 45.100 0.129 0.000 0.958 218 G HN 1.286 nan 8.290 nan 0.000 0.543 219 I N 3.250 123.843 120.570 0.038 0.000 2.306 219 I HA 0.522 4.692 4.170 -0.001 0.000 0.288 219 I C 1.282 177.364 176.117 -0.058 0.000 1.036 219 I CA 0.007 61.303 61.300 -0.007 0.000 1.221 219 I CB 0.871 38.876 38.000 0.008 0.000 1.385 219 I HN 0.695 nan 8.210 nan 0.000 0.472 220 G N 5.753 114.519 108.800 -0.056 0.000 2.562 220 G HA2 0.395 4.354 3.960 -0.001 0.000 0.275 220 G HA3 0.395 4.354 3.960 -0.001 0.000 0.275 220 G C 0.614 175.372 174.900 -0.237 0.000 1.196 220 G CA -0.502 44.525 45.100 -0.122 0.000 0.908 220 G HN 0.772 nan 8.290 nan 0.000 0.524 221 R N -0.394 119.890 120.500 -0.361 0.000 2.569 221 R HA 0.104 4.444 4.340 -0.001 0.000 0.422 221 R C 1.487 177.602 176.300 -0.309 0.000 0.980 221 R CA 0.567 56.381 56.100 -0.477 0.000 1.164 221 R CB -0.259 29.361 30.300 -1.134 0.000 1.520 221 R HN 0.520 nan 8.270 nan 0.000 0.567 222 S N 0.860 116.436 115.700 -0.206 0.000 2.383 222 S HA -0.118 4.351 4.470 -0.001 0.000 0.229 222 S C 2.057 176.645 174.600 -0.021 0.000 1.030 222 S CA 1.304 59.429 58.200 -0.125 0.000 1.002 222 S CB -0.594 62.533 63.200 -0.121 0.000 0.829 222 S HN 0.483 nan 8.310 nan 0.000 0.467 223 G N 2.078 110.861 108.800 -0.029 0.000 2.450 223 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.220 223 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.220 223 G C 1.695 176.631 174.900 0.060 0.000 1.130 223 G CA 1.638 46.743 45.100 0.008 0.000 0.760 223 G HN 0.732 nan 8.290 nan 0.000 0.557 224 T N -1.168 113.442 114.554 0.093 0.000 2.746 224 T HA -0.130 4.219 4.350 -0.001 0.000 0.267 224 T C 2.105 177.044 174.700 0.398 0.000 1.039 224 T CA 1.199 63.413 62.100 0.190 0.000 1.142 224 T CB -0.461 68.487 68.868 0.132 0.000 0.866 224 T HN 0.177 nan 8.240 nan 0.000 0.444 225 F N 1.775 121.925 119.950 0.334 0.000 2.069 225 F HA -0.142 4.384 4.527 -0.001 0.000 0.298 225 F C 2.514 178.305 175.800 -0.016 0.000 1.113 225 F CA 1.363 59.521 58.000 0.262 0.000 1.214 225 F CB -0.749 38.310 39.000 0.098 0.000 0.978 225 F HN 0.254 nan 8.300 nan 0.000 0.474 226 C N -0.004 119.304 119.300 0.013 0.000 2.440 226 C HA -0.094 4.365 4.460 -0.001 0.000 0.278 226 C C 2.580 177.391 174.990 -0.298 0.000 1.295 226 C CA 0.607 59.344 59.018 -0.468 0.000 1.738 226 C CB -1.471 25.756 27.740 -0.855 0.000 1.987 226 C HN 0.641 nan 8.230 nan 0.000 0.492 227 L N 2.206 123.365 121.223 -0.106 0.000 2.005 227 L HA 0.020 4.360 4.340 -0.001 0.000 0.207 227 L C 2.633 179.481 176.870 -0.036 0.000 1.072 227 L CA 2.372 57.191 54.840 -0.035 0.000 0.744 227 L CB -1.137 40.941 42.059 0.033 0.000 0.895 227 L HN 0.241 nan 8.230 nan 0.000 0.433 228 A N -0.721 122.093 122.820 -0.009 0.000 1.908 228 A HA -0.304 4.016 4.320 -0.001 0.000 0.218 228 A C 2.098 179.600 177.584 -0.138 0.000 1.181 228 A CA 2.044 54.061 52.037 -0.034 0.000 0.627 228 A CB -1.121 17.953 19.000 0.124 0.000 0.818 228 A HN 0.612 nan 8.150 nan 0.000 0.445 229 D N -1.272 118.983 120.400 -0.242 0.000 2.097 229 D HA -0.114 4.526 4.640 -0.001 0.000 0.195 229 D C 1.943 178.207 176.300 -0.060 0.000 0.989 229 D CA 2.029 55.885 54.000 -0.240 0.000 0.827 229 D CB -0.244 40.363 40.800 -0.322 0.000 0.966 229 D HN 0.325 nan 8.370 nan 0.000 0.456 230 T N -0.893 113.667 114.554 0.010 0.000 2.777 230 T HA -0.143 4.206 4.350 -0.001 0.000 0.266 230 T C 2.171 176.882 174.700 0.019 0.000 1.040 230 T CA 1.126 63.269 62.100 0.071 0.000 1.141 230 T CB -0.604 68.332 68.868 0.113 0.000 0.868 230 T HN 0.296 nan 8.240 nan 0.000 0.444 231 C N 1.031 120.324 119.300 -0.012 0.000 2.413 231 C HA -0.033 4.427 4.460 -0.001 0.000 0.277 231 C C 2.686 177.663 174.990 -0.022 0.000 1.228 231 C CA 0.564 59.568 59.018 -0.022 0.000 1.731 231 C CB -1.409 26.301 27.740 -0.052 0.000 2.042 231 C HN 0.531 nan 8.230 nan 0.000 0.468 232 L N 0.176 121.379 121.223 -0.034 0.000 2.013 232 L HA -0.233 4.107 4.340 -0.001 0.000 0.212 232 L C 2.542 179.414 176.870 0.004 0.000 1.073 232 L CA 1.501 56.333 54.840 -0.014 0.000 0.753 232 L CB -0.717 41.332 42.059 -0.016 0.000 0.890 232 L HN 0.410 nan 8.230 nan 0.000 0.432 233 L N -0.669 120.555 121.223 0.001 0.000 2.042 233 L HA -0.273 4.066 4.340 -0.001 0.000 0.210 233 L C 2.543 179.418 176.870 0.009 0.000 1.076 233 L CA 1.366 56.210 54.840 0.007 0.000 0.749 233 L CB -0.435 41.628 42.059 0.007 0.000 0.893 233 L HN 0.274 nan 8.230 nan 0.000 0.432 234 L N -1.237 119.992 121.223 0.010 0.000 2.017 234 L HA -0.250 4.089 4.340 -0.001 0.000 0.208 234 L C 2.657 179.532 176.870 0.008 0.000 1.073 234 L CA 1.422 56.269 54.840 0.011 0.000 0.745 234 L CB -0.401 41.667 42.059 0.014 0.000 0.894 234 L HN 0.294 nan 8.230 nan 0.000 0.432 235 M N -0.528 119.074 119.600 0.004 0.000 2.149 235 M HA -0.259 4.221 4.480 -0.001 0.000 0.261 235 M C 1.728 178.033 176.300 0.008 0.000 1.064 235 M CA 1.900 57.203 55.300 0.004 0.000 1.102 235 M CB -0.491 32.109 32.600 -0.000 0.000 1.369 235 M HN 0.204 nan 8.290 nan 0.000 0.408 236 D N 0.049 120.455 120.400 0.011 0.000 2.289 236 D HA -0.101 4.538 4.640 -0.001 0.000 0.207 236 D C 1.940 178.244 176.300 0.007 0.000 0.966 236 D CA 0.873 54.880 54.000 0.011 0.000 0.868 236 D CB 0.230 41.039 40.800 0.014 0.000 0.943 236 D HN 0.195 nan 8.370 nan 0.000 0.514 237 K N -0.591 119.813 120.400 0.007 0.000 2.308 237 K HA 0.119 4.439 4.320 -0.001 0.000 0.197 237 K C 0.424 177.028 176.600 0.006 0.000 1.049 237 K CA -0.165 56.125 56.287 0.005 0.000 0.991 237 K CB 0.436 32.939 32.500 0.005 0.000 0.836 237 K HN -0.042 nan 8.250 nan 0.000 0.500 238 R N 0.912 121.417 120.500 0.008 0.000 2.560 238 R HA 0.051 4.390 4.340 -0.001 0.000 0.270 238 R C 0.902 177.206 176.300 0.008 0.000 1.074 238 R CA -0.192 55.914 56.100 0.009 0.000 1.140 238 R CB 0.898 31.204 30.300 0.011 0.000 1.073 238 R HN -0.067 nan 8.270 nan 0.000 0.527 239 K N 0.861 121.266 120.400 0.008 0.000 1.985 239 K HA -0.154 4.165 4.320 -0.001 0.000 0.210 239 K C 0.273 176.877 176.600 0.008 0.000 1.047 239 K CA 1.667 57.958 56.287 0.007 0.000 0.932 239 K CB -0.050 32.455 32.500 0.007 0.000 0.716 239 K HN 0.406 nan 8.250 nan 0.000 0.439 240 D N 0.437 120.843 120.400 0.009 0.000 2.456 240 D HA 0.128 4.767 4.640 -0.001 0.000 0.219 240 D C -1.892 174.414 176.300 0.010 0.000 1.126 240 D CA -2.562 51.444 54.000 0.010 0.000 0.890 240 D CB 1.298 42.105 40.800 0.012 0.000 1.025 240 D HN 0.076 nan 8.370 nan 0.000 0.511 241 P HA -0.110 nan 4.420 nan 0.000 0.221 241 P C 0.858 178.163 177.300 0.007 0.000 1.145 241 P CA 0.554 63.658 63.100 0.008 0.000 0.795 241 P CB 0.426 32.131 31.700 0.008 0.000 0.775 242 S N -0.166 115.540 115.700 0.011 0.000 2.603 242 S HA -0.002 4.467 4.470 -0.001 0.000 0.220 242 S C 1.755 176.365 174.600 0.016 0.000 0.967 242 S CA 0.770 58.978 58.200 0.014 0.000 0.920 242 S CB -0.610 62.601 63.200 0.018 0.000 0.773 242 S HN 0.367 nan 8.310 nan 0.000 0.529 243 S N 0.366 116.075 115.700 0.014 0.000 2.593 243 S HA 0.140 4.610 4.470 -0.001 0.000 0.217 243 S C 0.465 175.075 174.600 0.016 0.000 0.966 243 S CA -0.317 57.894 58.200 0.017 0.000 0.914 243 S CB -0.236 62.974 63.200 0.017 0.000 0.776 243 S HN 0.122 nan 8.310 nan 0.000 0.523 244 V N 3.386 123.305 119.914 0.008 0.000 2.415 244 V HA 0.223 4.343 4.120 -0.001 0.000 0.267 244 V C 0.023 176.113 176.094 -0.006 0.000 1.042 244 V CA -0.299 62.001 62.300 0.001 0.000 1.000 244 V CB 0.594 32.410 31.823 -0.011 0.000 1.015 244 V HN 0.364 nan 8.190 nan 0.000 0.478 245 D N 5.039 125.445 120.400 0.009 0.000 2.428 245 D HA 0.268 4.908 4.640 -0.001 0.000 0.221 245 D C 1.176 177.480 176.300 0.007 0.000 1.123 245 D CA -0.232 53.779 54.000 0.018 0.000 0.869 245 D CB 1.048 41.875 40.800 0.046 0.000 1.032 245 D HN 0.419 nan 8.370 nan 0.000 0.506 246 I N 2.901 123.433 120.570 -0.064 0.000 2.194 246 I HA -0.321 3.848 4.170 -0.001 0.000 0.246 246 I C 2.144 178.297 176.117 0.060 0.000 1.093 246 I CA 1.090 62.344 61.300 -0.076 0.000 1.355 246 I CB 0.004 37.808 38.000 -0.326 0.000 1.046 246 I HN 0.335 nan 8.210 nan 0.000 0.413 247 K N 0.511 120.991 120.400 0.134 0.000 2.057 247 K HA -0.200 4.120 4.320 -0.001 0.000 0.207 247 K C 2.250 178.924 176.600 0.122 0.000 1.049 247 K CA 1.068 57.461 56.287 0.177 0.000 0.931 247 K CB -0.148 32.472 32.500 0.199 0.000 0.714 247 K HN 0.180 nan 8.250 nan 0.000 0.440 248 K N 1.188 121.645 120.400 0.096 0.000 2.057 248 K HA -0.094 4.225 4.320 -0.001 0.000 0.206 248 K C 1.997 178.652 176.600 0.092 0.000 1.050 248 K CA 0.992 57.329 56.287 0.084 0.000 0.935 248 K CB 0.015 32.555 32.500 0.068 0.000 0.715 248 K HN -0.045 nan 8.250 nan 0.000 0.439 249 V N 1.927 121.891 119.914 0.083 0.000 2.343 249 V HA -0.255 3.864 4.120 -0.001 0.000 0.247 249 V C 2.413 178.577 176.094 0.117 0.000 1.051 249 V CA 1.381 63.737 62.300 0.092 0.000 1.036 249 V CB -0.437 31.424 31.823 0.062 0.000 0.654 249 V HN 0.299 nan 8.190 nan 0.000 0.451 250 L N -0.239 121.054 121.223 0.116 0.000 2.017 250 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 250 L C 2.189 179.147 176.870 0.147 0.000 1.073 250 L CA 1.881 56.801 54.840 0.135 0.000 0.745 250 L CB -0.662 41.489 42.059 0.154 0.000 0.894 250 L HN 0.207 nan 8.230 nan 0.000 0.432 251 L N -0.620 120.681 121.223 0.130 0.000 2.083 251 L HA -0.208 4.132 4.340 -0.001 0.000 0.209 251 L C 2.570 179.527 176.870 0.145 0.000 1.083 251 L CA 1.396 56.308 54.840 0.121 0.000 0.752 251 L CB -0.547 41.565 42.059 0.089 0.000 0.899 251 L HN 0.353 nan 8.230 nan 0.000 0.433 252 E N 0.543 120.839 120.200 0.159 0.000 2.051 252 E HA -0.231 4.119 4.350 -0.001 0.000 0.192 252 E C 2.221 179.024 176.600 0.337 0.000 0.991 252 E CA 1.633 58.157 56.400 0.207 0.000 0.799 252 E CB -0.140 29.684 29.700 0.207 0.000 0.748 252 E HN 0.330 nan 8.360 nan 0.000 0.449 253 M N -0.383 119.414 119.600 0.329 0.000 2.159 253 M HA -0.082 4.398 4.480 -0.001 0.000 0.263 253 M C 2.268 178.824 176.300 0.426 0.000 1.063 253 M CA 1.368 56.917 55.300 0.415 0.000 1.110 253 M CB -0.256 32.478 32.600 0.222 0.000 1.374 253 M HN 0.003 nan 8.290 nan 0.000 0.411 254 R N 0.439 121.117 120.500 0.296 0.000 2.328 254 R HA -0.069 4.271 4.340 -0.001 0.000 0.207 254 R C 1.743 178.286 176.300 0.405 0.000 1.056 254 R CA 0.717 56.997 56.100 0.300 0.000 1.016 254 R CB -0.088 30.338 30.300 0.210 0.000 0.872 254 R HN 0.392 nan 8.270 nan 0.000 0.471 255 K N -0.741 119.831 120.400 0.288 0.000 2.366 255 K HA -0.047 4.273 4.320 -0.001 0.000 0.198 255 K C 0.899 177.612 176.600 0.188 0.000 1.044 255 K CA 0.955 57.349 56.287 0.178 0.000 0.973 255 K CB 0.224 32.609 32.500 -0.192 0.000 0.767 255 K HN 0.145 nan 8.250 nan 0.000 0.475 256 F N -0.159 120.074 119.950 0.472 0.000 2.559 256 F HA 0.203 4.730 4.527 -0.001 0.000 0.286 256 F C 0.842 176.798 175.800 0.260 0.000 1.108 256 F CA -0.305 57.901 58.000 0.343 0.000 1.436 256 F CB 0.593 39.712 39.000 0.197 0.000 1.130 256 F HN -0.234 nan 8.300 nan 0.000 0.584 257 R N 1.269 121.990 120.500 0.368 0.000 2.548 257 R HA 0.417 4.757 4.340 -0.001 0.000 0.280 257 R C -0.715 175.551 176.300 -0.056 0.000 1.061 257 R CA -0.727 55.348 56.100 -0.041 0.000 0.915 257 R CB 1.519 31.819 30.300 0.000 0.000 1.210 257 R HN 0.089 nan 8.270 nan 0.000 0.442 258 M N 1.949 121.319 119.600 -0.385 0.000 2.232 258 M HA 0.366 4.845 4.480 -0.001 0.000 0.321 258 M C 0.943 177.234 176.300 -0.015 0.000 1.101 258 M CA 1.128 56.368 55.300 -0.099 0.000 1.181 258 M CB 0.634 33.145 32.600 -0.149 0.000 1.432 258 M HN 0.817 nan 8.290 nan 0.000 0.457 259 G N 1.452 110.280 108.800 0.045 0.000 2.196 259 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.268 259 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.268 259 G C 0.022 174.975 174.900 0.089 0.000 0.975 259 G CA 0.324 45.460 45.100 0.060 0.000 0.648 259 G HN 0.762 nan 8.290 nan 0.000 0.538 260 L N 0.847 122.124 121.223 0.091 0.000 2.559 260 L HA 0.289 4.628 4.340 -0.001 0.000 0.274 260 L C 0.842 177.796 176.870 0.139 0.000 1.205 260 L CA -0.066 54.828 54.840 0.091 0.000 0.907 260 L CB 0.106 42.218 42.059 0.089 0.000 1.153 260 L HN 0.279 nan 8.230 nan 0.000 0.490 261 I N 3.081 123.718 120.570 0.111 0.000 7.253 261 I HA -0.207 3.963 4.170 -0.001 0.000 0.126 261 I C 0.709 176.926 176.117 0.167 0.000 1.837 261 I CA 0.416 61.789 61.300 0.122 0.000 2.037 261 I CB -0.896 37.225 38.000 0.202 0.000 3.621 261 I HN 0.864 nan 8.210 nan 0.000 0.169 262 Q N 2.367 122.186 119.800 0.032 0.000 2.360 262 Q HA 0.143 4.482 4.340 -0.001 0.000 0.202 262 Q C 0.831 176.771 176.000 -0.100 0.000 0.915 262 Q CA 1.071 56.907 55.803 0.056 0.000 0.943 262 Q CB 0.850 29.595 28.738 0.012 0.000 1.064 262 Q HN 0.869 nan 8.270 nan 0.000 0.511 263 T N -5.730 108.541 114.554 -0.472 0.000 2.821 263 T HA 0.572 4.921 4.350 -0.001 0.000 0.306 263 T C 0.542 174.614 174.700 -1.046 0.000 1.313 263 T CA -0.325 61.365 62.100 -0.683 0.000 1.012 263 T CB 1.287 69.996 68.868 -0.265 0.000 1.298 263 T HN -0.104 nan 8.240 nan 0.000 0.502 264 A N 0.707 123.055 122.820 -0.787 0.000 1.933 264 A HA -0.026 4.294 4.320 -0.001 0.000 0.218 264 A C 1.821 179.209 177.584 -0.326 0.000 1.175 264 A CA 1.957 53.747 52.037 -0.412 0.000 0.628 264 A CB -1.109 17.862 19.000 -0.048 0.000 0.814 264 A HN 0.881 nan 8.150 nan 0.000 0.444 265 D N -0.284 119.951 120.400 -0.275 0.000 2.117 265 D HA -0.156 4.484 4.640 -0.001 0.000 0.197 265 D C 2.116 178.305 176.300 -0.185 0.000 0.987 265 D CA 1.436 55.294 54.000 -0.237 0.000 0.829 265 D CB -0.427 40.291 40.800 -0.138 0.000 0.961 265 D HN 0.629 nan 8.370 nan 0.000 0.460 266 Q N -0.295 119.407 119.800 -0.163 0.000 2.224 266 Q HA -0.068 4.271 4.340 -0.001 0.000 0.203 266 Q C 2.178 178.167 176.000 -0.018 0.000 0.970 266 Q CA 0.327 56.105 55.803 -0.041 0.000 0.865 266 Q CB 0.007 28.712 28.738 -0.054 0.000 0.922 266 Q HN 0.200 nan 8.270 nan 0.000 0.445 267 L N 0.745 121.894 121.223 -0.124 0.000 2.109 267 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 267 L C 2.364 179.158 176.870 -0.125 0.000 1.086 267 L CA 1.640 56.482 54.840 0.003 0.000 0.760 267 L CB -0.267 41.850 42.059 0.095 0.000 0.910 267 L HN 0.006 nan 8.230 nan 0.000 0.437 268 R N -1.353 118.816 120.500 -0.552 0.000 2.062 268 R HA -0.211 4.129 4.340 -0.001 0.000 0.229 268 R C 2.355 178.522 176.300 -0.221 0.000 1.128 268 R CA 1.715 57.222 56.100 -0.989 0.000 0.960 268 R CB -0.639 28.754 30.300 -1.512 0.000 0.855 268 R HN 0.401 nan 8.270 nan 0.000 0.432 269 F N 1.401 121.195 119.950 -0.259 0.000 2.161 269 F HA -0.193 4.333 4.527 -0.001 0.000 0.300 269 F C 2.124 177.849 175.800 -0.125 0.000 1.089 269 F CA 1.871 59.758 58.000 -0.188 0.000 1.282 269 F CB -0.205 38.653 39.000 -0.237 0.000 1.010 269 F HN 0.001 nan 8.300 nan 0.000 0.485 270 S N -0.797 114.913 115.700 0.016 0.000 2.368 270 S HA -0.191 4.278 4.470 -0.001 0.000 0.224 270 S C 1.754 176.351 174.600 -0.005 0.000 1.029 270 S CA 1.169 59.367 58.200 -0.002 0.000 0.988 270 S CB -0.673 62.596 63.200 0.115 0.000 0.838 270 S HN 0.451 nan 8.310 nan 0.000 0.462 271 Y N 1.323 121.602 120.300 -0.035 0.000 2.165 271 Y HA -0.118 4.432 4.550 -0.001 0.000 0.286 271 Y C 2.207 178.054 175.900 -0.089 0.000 1.155 271 Y CA 0.738 58.892 58.100 0.091 0.000 1.164 271 Y CB -0.659 38.066 38.460 0.443 0.000 0.978 271 Y HN 0.154 nan 8.280 nan 0.000 0.513 272 L N -0.200 120.982 121.223 -0.069 0.000 1.970 272 L HA -0.217 4.123 4.340 -0.001 0.000 0.212 272 L C 2.487 179.123 176.870 -0.390 0.000 1.071 272 L CA 2.204 56.824 54.840 -0.366 0.000 0.751 272 L CB -1.408 40.395 42.059 -0.426 0.000 0.889 272 L HN 0.175 nan 8.230 nan 0.000 0.432 273 A N -1.421 121.092 122.820 -0.511 0.000 1.908 273 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 273 A C 2.282 179.725 177.584 -0.235 0.000 1.181 273 A CA 2.157 53.952 52.037 -0.404 0.000 0.627 273 A CB -1.142 17.628 19.000 -0.384 0.000 0.818 273 A HN 0.322 nan 8.150 nan 0.000 0.445 274 V N -0.111 119.692 119.914 -0.186 0.000 2.515 274 V HA -0.230 3.889 4.120 -0.001 0.000 0.250 274 V C 2.341 178.355 176.094 -0.134 0.000 1.058 274 V CA 1.791 64.006 62.300 -0.141 0.000 1.064 274 V CB -0.612 31.129 31.823 -0.137 0.000 0.675 274 V HN 0.554 nan 8.190 nan 0.000 0.461 275 I N -0.561 119.914 120.570 -0.159 0.000 2.110 275 I HA -0.139 4.031 4.170 -0.001 0.000 0.236 275 I C 2.676 178.711 176.117 -0.137 0.000 1.068 275 I CA 1.251 62.469 61.300 -0.137 0.000 1.333 275 I CB -0.407 37.488 38.000 -0.176 0.000 1.054 275 I HN 0.224 nan 8.210 nan 0.000 0.402 276 E N 0.960 121.041 120.200 -0.199 0.000 2.097 276 E HA -0.201 4.148 4.350 -0.001 0.000 0.196 276 E C 2.191 178.617 176.600 -0.289 0.000 1.000 276 E CA 1.551 57.815 56.400 -0.225 0.000 0.804 276 E CB -0.780 28.738 29.700 -0.303 0.000 0.740 276 E HN 0.590 nan 8.360 nan 0.000 0.454 277 G N 1.066 109.705 108.800 -0.268 0.000 2.418 277 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.217 277 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.217 277 G C 1.727 176.643 174.900 0.027 0.000 1.158 277 G CA 1.310 46.325 45.100 -0.143 0.000 0.771 277 G HN 0.407 nan 8.290 nan 0.000 0.545 278 A N 0.260 123.076 122.820 -0.008 0.000 2.070 278 A HA 0.065 4.385 4.320 -0.001 0.000 0.220 278 A C 2.294 179.914 177.584 0.061 0.000 1.159 278 A CA 2.102 54.157 52.037 0.029 0.000 0.656 278 A CB -0.238 18.760 19.000 -0.003 0.000 0.800 278 A HN 0.295 nan 8.150 nan 0.000 0.453 279 K N -0.289 120.153 120.400 0.069 0.000 1.984 279 K HA 0.044 4.363 4.320 -0.001 0.000 0.209 279 K C 1.530 178.291 176.600 0.267 0.000 1.046 279 K CA 1.604 57.976 56.287 0.142 0.000 0.934 279 K CB -0.675 31.921 32.500 0.159 0.000 0.717 279 K HN 0.585 nan 8.250 nan 0.000 0.438 280 F N 0.783 120.738 119.950 0.008 0.000 2.025 280 F HA -0.212 4.315 4.527 -0.001 0.000 0.297 280 F C 2.010 177.756 175.800 -0.090 0.000 1.132 280 F CA 0.733 58.706 58.000 -0.044 0.000 1.191 280 F CB -0.400 38.563 39.000 -0.060 0.000 0.963 280 F HN -0.061 nan 8.300 nan 0.000 0.481 281 I N -0.417 120.244 120.570 0.150 0.000 2.908 281 I HA -0.315 3.854 4.170 -0.001 0.000 0.271 281 I C 2.111 178.243 176.117 0.026 0.000 1.275 281 I CA 0.663 61.981 61.300 0.031 0.000 1.446 281 I CB -0.360 37.682 38.000 0.069 0.000 1.092 281 I HN 0.371 nan 8.210 nan 0.000 0.482 282 M N 0.068 119.698 119.600 0.051 0.000 2.738 282 M HA 0.149 4.628 4.480 -0.001 0.000 0.256 282 M C 2.232 178.539 176.300 0.010 0.000 1.253 282 M CA 1.391 56.708 55.300 0.028 0.000 1.223 282 M CB -0.974 31.647 32.600 0.036 0.000 1.263 282 M HN 0.183 nan 8.290 nan 0.000 0.521 283 G N 0.120 108.930 108.800 0.018 0.000 2.394 283 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.215 283 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.215 283 G C 1.273 176.141 174.900 -0.053 0.000 1.165 283 G CA 1.076 46.167 45.100 -0.016 0.000 0.784 283 G HN 0.511 nan 8.290 nan 0.000 0.535 284 D N 0.062 120.416 120.400 -0.077 0.000 2.232 284 D HA -0.005 4.635 4.640 -0.001 0.000 0.220 284 D C 1.670 177.919 176.300 -0.085 0.000 0.982 284 D CA 0.666 54.598 54.000 -0.113 0.000 0.892 284 D CB -0.205 40.486 40.800 -0.183 0.000 1.040 284 D HN 0.188 nan 8.370 nan 0.000 0.463 285 S N 0.000 115.652 115.700 -0.080 0.000 2.498 285 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 285 S CA 0.000 58.161 58.200 -0.065 0.000 1.107 285 S CB 0.000 63.158 63.200 -0.070 0.000 0.593 285 S HN 0.000 nan 8.310 nan 0.000 0.517