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 1v9i_1_C DATA FIRST_RESID 1 DATA SEQUENCE RCSHHWGYGK HNGPEHWHKD FPIANGERQS PVDIDTKAVV QDPALKPLAL DATA SEQUENCE VYGEATSRRM VNNGHSFNVE YDDSQDKAVL KDGPLTGTYR LVQFHFHWGS DATA SEQUENCE SDDQGSEHTV DRKKYAAELH LVHWNTKYGD FGTAAQQPDG LAVVGVFLKV DATA SEQUENCE GDANPALQKV LDALDSIKTK GKSTDFPNFD PGSLLPNVLD YWTYPGSLTT DATA SEQUENCE PPLLESVTWI VLKEPISVSS QQMLKFRTLN FNAEGEPELL MLANWRPAQP DATA SEQUENCE LKNRCVRGFP K 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.326 176.300 0.043 0.000 0.893 1 R CA 0.000 56.120 56.100 0.033 0.000 0.921 1 R CB 0.000 30.321 30.300 0.034 0.000 0.687 2 C N 1.876 121.208 119.300 0.053 0.000 3.093 2 C HA 0.209 4.669 4.460 0.000 0.000 0.363 2 C C 0.322 175.360 174.990 0.080 0.000 1.069 2 C CA -0.355 58.702 59.018 0.065 0.000 1.374 2 C CB -0.139 27.649 27.740 0.080 0.000 1.719 2 C HN 0.846 nan 8.230 nan 0.000 0.447 3 S N 2.074 117.815 115.700 0.067 0.000 2.629 3 S HA 0.504 4.974 4.470 0.000 0.000 0.250 3 S C -0.196 174.471 174.600 0.112 0.000 1.318 3 S CA 0.594 58.841 58.200 0.078 0.000 0.970 3 S CB 0.390 63.626 63.200 0.059 0.000 0.996 3 S HN 1.115 nan 8.310 nan 0.000 0.563 4 H N -1.056 117.980 119.070 -0.057 0.000 3.179 4 H HA 0.199 4.755 4.556 0.000 0.000 0.301 4 H C -0.562 174.646 175.328 -0.200 0.000 1.382 4 H CA -0.292 55.621 56.048 -0.224 0.000 1.605 4 H CB 0.410 29.993 29.762 -0.298 0.000 2.343 4 H HN 0.890 nan 8.280 nan 0.000 0.372 5 H N 5.271 124.288 119.070 -0.088 0.000 2.368 5 H HA 0.117 4.673 4.556 0.000 0.000 0.311 5 H C 1.144 176.483 175.328 0.019 0.000 1.042 5 H CA 1.125 57.177 56.048 0.007 0.000 1.377 5 H CB 0.157 29.966 29.762 0.079 0.000 1.473 5 H HN 0.536 nan 8.280 nan 0.000 0.593 6 W N 1.394 122.677 121.300 -0.029 0.000 1.718 6 W HA 0.427 5.087 4.660 0.000 0.000 0.341 6 W C 0.128 176.645 176.519 -0.003 0.000 1.432 6 W CA 0.584 57.864 57.345 -0.110 0.000 1.578 6 W CB -0.694 28.525 29.460 -0.401 0.000 1.410 6 W HN 0.458 nan 8.180 nan 0.000 0.729 7 G N -0.617 108.417 108.800 0.390 0.000 2.392 7 G HA2 0.313 4.273 3.960 0.000 0.000 0.260 7 G HA3 0.313 4.273 3.960 0.000 0.000 0.260 7 G C -2.252 172.533 174.900 -0.193 0.000 1.226 7 G CA -0.883 44.171 45.100 -0.078 0.000 0.913 7 G HN 0.487 nan 8.290 nan 0.000 0.483 8 Y N 1.088 121.391 120.300 0.005 0.000 2.516 8 Y HA 0.597 5.147 4.550 0.000 0.000 0.341 8 Y C 0.996 176.805 175.900 -0.152 0.000 0.912 8 Y CA -0.119 57.946 58.100 -0.058 0.000 1.167 8 Y CB 1.079 39.539 38.460 0.001 0.000 1.195 8 Y HN 0.768 nan 8.280 nan 0.000 0.610 9 G N -0.012 108.747 108.800 -0.070 0.000 2.887 9 G HA2 0.221 4.181 3.960 0.000 0.000 0.277 9 G HA3 0.221 4.181 3.960 0.000 0.000 0.277 9 G C 0.519 175.346 174.900 -0.121 0.000 1.346 9 G CA -0.725 44.318 45.100 -0.094 0.000 1.058 9 G HN 0.214 nan 8.290 nan 0.000 0.535 10 K N -1.106 119.170 120.400 -0.206 0.000 2.057 10 K HA -0.117 4.203 4.320 0.000 0.000 0.207 10 K C 1.748 178.218 176.600 -0.216 0.000 1.049 10 K CA 1.457 57.562 56.287 -0.303 0.000 0.931 10 K CB -0.161 32.027 32.500 -0.520 0.000 0.714 10 K HN 0.580 nan 8.250 nan 0.000 0.440 11 H N -0.293 118.822 119.070 0.075 0.000 2.486 11 H HA 0.036 4.593 4.556 0.000 0.000 0.287 11 H C 1.309 176.708 175.328 0.119 0.000 1.010 11 H CA 1.008 57.078 56.048 0.038 0.000 1.324 11 H CB 0.141 29.871 29.762 -0.054 0.000 1.446 11 H HN 0.443 nan 8.280 nan 0.000 0.537 12 N N 1.195 119.990 118.700 0.160 0.000 2.236 12 N HA 0.022 4.762 4.740 0.000 0.000 0.196 12 N C 1.136 176.755 175.510 0.181 0.000 1.114 12 N CA 0.217 53.354 53.050 0.144 0.000 0.859 12 N CB 0.012 38.486 38.487 -0.022 0.000 0.982 12 N HN 0.040 nan 8.380 nan 0.000 0.493 13 G N 1.905 110.716 108.800 0.019 0.000 2.720 13 G HA2 0.072 4.033 3.960 0.000 0.000 0.237 13 G HA3 0.072 4.033 3.960 0.000 0.000 0.237 13 G C -1.508 172.959 174.900 -0.721 0.000 1.239 13 G CA -0.631 44.321 45.100 -0.246 0.000 0.847 13 G HN 0.046 nan 8.290 nan 0.000 0.593 14 P HA -0.084 nan 4.420 nan 0.000 0.221 14 P C 1.634 178.271 177.300 -1.105 0.000 1.145 14 P CA 0.855 62.617 63.100 -2.230 0.000 0.795 14 P CB 0.280 31.056 31.700 -1.540 0.000 0.775 15 E N -1.279 118.465 120.200 -0.760 0.000 2.110 15 E HA -0.183 4.168 4.350 0.000 0.000 0.193 15 E C 1.683 177.956 176.600 -0.545 0.000 0.988 15 E CA 1.293 57.345 56.400 -0.580 0.000 0.804 15 E CB -0.727 28.579 29.700 -0.656 0.000 0.745 15 E HN 0.522 nan 8.360 nan 0.000 0.458 16 H N -1.947 116.944 119.070 -0.299 0.000 2.562 16 H HA -0.004 4.553 4.556 0.000 0.000 0.267 16 H C 1.545 176.604 175.328 -0.448 0.000 0.959 16 H CA 0.062 55.847 56.048 -0.437 0.000 1.204 16 H CB -0.211 29.467 29.762 -0.140 0.000 1.430 16 H HN 0.191 nan 8.280 nan 0.000 0.545 17 W N 2.379 123.551 121.300 -0.213 0.000 2.255 17 W HA -0.269 4.391 4.660 0.000 0.000 0.318 17 W C 2.518 179.035 176.519 -0.004 0.000 1.277 17 W CA 1.912 59.222 57.345 -0.057 0.000 1.286 17 W CB -1.428 27.966 29.460 -0.110 0.000 1.132 17 W HN 0.597 nan 8.180 nan 0.000 0.504 18 H N -1.094 118.176 119.070 0.334 0.000 2.466 18 H HA -0.130 4.426 4.556 0.000 0.000 0.297 18 H C 1.779 177.200 175.328 0.156 0.000 1.113 18 H CA 1.773 57.946 56.048 0.208 0.000 1.273 18 H CB -1.020 28.821 29.762 0.131 0.000 1.371 18 H HN 0.108 nan 8.280 nan 0.000 0.528 19 K N 0.474 121.005 120.400 0.219 0.000 1.978 19 K HA -0.120 4.200 4.320 0.000 0.000 0.221 19 K C 1.779 178.385 176.600 0.009 0.000 1.036 19 K CA 1.509 57.917 56.287 0.203 0.000 0.996 19 K CB -0.164 32.403 32.500 0.111 0.000 0.755 19 K HN 0.316 nan 8.250 nan 0.000 0.445 20 D N -0.145 120.165 120.400 -0.151 0.000 2.351 20 D HA -0.094 4.546 4.640 0.000 0.000 0.216 20 D C -0.050 175.664 176.300 -0.977 0.000 0.968 20 D CA 1.095 54.745 54.000 -0.582 0.000 0.899 20 D CB 0.035 40.360 40.800 -0.791 0.000 0.907 20 D HN 0.110 nan 8.370 nan 0.000 0.514 21 F N 0.374 120.324 119.950 0.000 0.000 2.660 21 F HA 0.235 4.762 4.527 0.000 0.000 0.352 21 F C -1.593 174.230 175.800 0.038 0.000 1.257 21 F CA -2.117 55.865 58.000 -0.031 0.000 1.200 21 F CB 1.649 40.564 39.000 -0.141 0.000 1.473 21 F HN -0.243 nan 8.300 nan 0.000 0.561 22 P HA -0.244 nan 4.420 nan 0.000 0.216 22 P C 1.875 179.246 177.300 0.118 0.000 1.150 22 P CA 1.478 64.648 63.100 0.116 0.000 0.843 22 P CB 0.755 32.487 31.700 0.053 0.000 0.787 23 I N -0.409 120.229 120.570 0.113 0.000 2.850 23 I HA -0.161 4.009 4.170 0.000 0.000 0.266 23 I C 2.013 178.195 176.117 0.107 0.000 1.257 23 I CA 0.673 62.028 61.300 0.092 0.000 1.465 23 I CB -0.323 37.721 38.000 0.074 0.000 1.091 23 I HN -0.138 nan 8.210 nan 0.000 0.467 24 A N 0.235 123.146 122.820 0.151 0.000 2.272 24 A HA -0.181 4.139 4.320 0.000 0.000 0.213 24 A C 1.381 179.048 177.584 0.138 0.000 1.183 24 A CA 1.666 53.803 52.037 0.167 0.000 0.719 24 A CB -0.858 18.292 19.000 0.250 0.000 0.771 24 A HN 0.666 nan 8.150 nan 0.000 0.484 25 N N -1.122 117.644 118.700 0.111 0.000 2.197 25 N HA 0.275 5.015 4.740 0.000 0.000 0.228 25 N C 0.822 176.368 175.510 0.060 0.000 1.212 25 N CA 0.215 53.311 53.050 0.075 0.000 0.883 25 N CB 0.736 39.258 38.487 0.057 0.000 1.107 25 N HN 0.377 nan 8.380 nan 0.000 0.519 26 G N 0.490 109.331 108.800 0.069 0.000 2.750 26 G HA2 -0.082 3.878 3.960 0.000 0.000 0.250 26 G HA3 -0.082 3.878 3.960 0.000 0.000 0.250 26 G C 0.733 175.668 174.900 0.058 0.000 1.230 26 G CA -0.147 44.989 45.100 0.060 0.000 0.883 26 G HN 0.160 nan 8.290 nan 0.000 0.573 27 E N -0.311 119.923 120.200 0.056 0.000 2.502 27 E HA 0.030 4.381 4.350 0.000 0.000 0.194 27 E C 0.922 177.569 176.600 0.078 0.000 1.062 27 E CA 0.336 56.770 56.400 0.057 0.000 0.867 27 E CB 0.359 30.088 29.700 0.049 0.000 0.888 27 E HN 0.418 nan 8.360 nan 0.000 0.510 28 R N 0.910 121.466 120.500 0.094 0.000 2.627 28 R HA 0.171 4.511 4.340 0.000 0.000 0.251 28 R C -0.218 176.176 176.300 0.157 0.000 1.524 28 R CA -0.190 55.991 56.100 0.136 0.000 1.606 28 R CB 0.788 31.167 30.300 0.131 0.000 1.396 28 R HN -0.062 nan 8.270 nan 0.000 0.724 29 Q N 0.260 120.142 119.800 0.136 0.000 2.193 29 Q HA 0.506 4.846 4.340 0.000 0.000 0.246 29 Q C -0.211 175.877 176.000 0.147 0.000 0.959 29 Q CA -0.263 55.620 55.803 0.134 0.000 0.904 29 Q CB 2.236 31.030 28.738 0.093 0.000 1.238 29 Q HN 0.126 nan 8.270 nan 0.000 0.469 30 S N 1.247 117.015 115.700 0.112 0.000 2.570 30 S HA 0.622 5.092 4.470 0.000 0.000 0.286 30 S C -2.327 172.225 174.600 -0.081 0.000 1.099 30 S CA -1.054 57.133 58.200 -0.022 0.000 0.913 30 S CB 2.192 65.353 63.200 -0.066 0.000 1.085 30 S HN 0.427 nan 8.310 nan 0.000 0.480 31 P HA 0.556 nan 4.420 nan 0.000 0.323 31 P C -0.859 176.206 177.300 -0.392 0.000 1.309 31 P CA -0.324 62.383 63.100 -0.656 0.000 0.739 31 P CB 0.394 31.537 31.700 -0.929 0.000 1.454 32 V N -5.588 114.054 119.914 -0.453 0.000 3.258 32 V HA 0.530 4.650 4.120 0.000 0.000 0.299 32 V C -1.629 174.310 176.094 -0.260 0.000 1.376 32 V CA -0.937 61.166 62.300 -0.328 0.000 1.063 32 V CB 1.382 32.925 31.823 -0.468 0.000 1.103 32 V HN 0.391 nan 8.190 nan 0.000 0.451 33 D N 0.965 121.238 120.400 -0.212 0.000 2.329 33 D HA 0.562 5.202 4.640 0.000 0.000 0.232 33 D C -0.152 176.012 176.300 -0.227 0.000 1.088 33 D CA -0.352 53.543 54.000 -0.175 0.000 0.835 33 D CB 0.896 41.618 40.800 -0.130 0.000 1.078 33 D HN 0.675 nan 8.370 nan 0.000 0.495 34 I N 3.181 123.579 120.570 -0.287 0.000 2.406 34 I HA 0.075 4.245 4.170 0.000 0.000 0.293 34 I C 0.343 176.267 176.117 -0.322 0.000 1.101 34 I CA -0.121 60.934 61.300 -0.408 0.000 1.334 34 I CB 0.431 37.955 38.000 -0.792 0.000 1.421 34 I HN 0.346 nan 8.210 nan 0.000 0.513 35 D N 5.784 126.059 120.400 -0.209 0.000 2.483 35 D HA 0.064 4.704 4.640 0.000 0.000 0.220 35 D C 1.367 177.616 176.300 -0.085 0.000 1.173 35 D CA -0.251 53.674 54.000 -0.126 0.000 0.964 35 D CB 0.776 41.525 40.800 -0.085 0.000 1.046 35 D HN 0.583 nan 8.370 nan 0.000 0.517 36 T N 2.077 116.588 114.554 -0.071 0.000 2.714 36 T HA -0.284 4.066 4.350 0.000 0.000 0.268 36 T C 1.707 176.441 174.700 0.056 0.000 1.036 36 T CA 1.234 63.364 62.100 0.049 0.000 1.148 36 T CB -0.090 68.845 68.868 0.111 0.000 0.856 36 T HN 0.415 nan 8.240 nan 0.000 0.462 37 K N 1.372 121.785 120.400 0.021 0.000 2.152 37 K HA 0.051 4.371 4.320 0.000 0.000 0.206 37 K C 2.303 178.916 176.600 0.021 0.000 1.048 37 K CA 1.331 57.630 56.287 0.019 0.000 0.933 37 K CB -0.187 32.315 32.500 0.003 0.000 0.721 37 K HN 0.467 nan 8.250 nan 0.000 0.447 38 A N 0.667 123.495 122.820 0.013 0.000 2.390 38 A HA 0.157 4.477 4.320 0.000 0.000 0.232 38 A C 0.500 178.107 177.584 0.039 0.000 1.233 38 A CA -0.371 51.676 52.037 0.018 0.000 0.907 38 A CB 0.459 19.459 19.000 -0.000 0.000 0.967 38 A HN -0.029 nan 8.150 nan 0.000 0.512 39 V N 0.735 120.686 119.914 0.062 0.000 2.928 39 V HA 0.101 4.221 4.120 0.000 0.000 0.307 39 V C 0.381 176.541 176.094 0.110 0.000 1.105 39 V CA 0.597 62.966 62.300 0.116 0.000 1.223 39 V CB 1.042 33.000 31.823 0.225 0.000 0.930 39 V HN 0.200 nan 8.190 nan 0.000 0.499 40 V N 4.105 124.092 119.914 0.122 0.000 2.960 40 V HA 0.533 4.653 4.120 0.000 0.000 0.315 40 V C -0.362 175.797 176.094 0.109 0.000 1.087 40 V CA -0.811 61.548 62.300 0.098 0.000 0.982 40 V CB 2.127 34.002 31.823 0.086 0.000 1.039 40 V HN 0.956 nan 8.190 nan 0.000 0.437 41 Q N 1.273 121.120 119.800 0.079 0.000 2.342 41 Q HA 0.596 4.936 4.340 0.000 0.000 0.267 41 Q C -1.588 174.460 176.000 0.080 0.000 1.038 41 Q CA -0.703 55.145 55.803 0.074 0.000 0.832 41 Q CB 2.689 31.443 28.738 0.028 0.000 1.323 41 Q HN 0.772 nan 8.270 nan 0.000 0.448 42 D N 3.402 123.865 120.400 0.106 0.000 2.462 42 D HA 0.267 4.907 4.640 0.000 0.000 0.245 42 D C -1.593 174.773 176.300 0.110 0.000 1.122 42 D CA -2.095 51.967 54.000 0.102 0.000 0.864 42 D CB 1.482 42.352 40.800 0.117 0.000 1.098 42 D HN 0.247 nan 8.370 nan 0.000 0.541 43 P HA -0.259 nan 4.420 nan 0.000 0.218 43 P C 0.915 178.274 177.300 0.099 0.000 1.147 43 P CA 0.972 64.118 63.100 0.077 0.000 0.827 43 P CB 0.168 31.898 31.700 0.050 0.000 0.778 44 A N -0.953 121.923 122.820 0.093 0.000 2.235 44 A HA 0.101 4.421 4.320 0.000 0.000 0.208 44 A C 1.310 178.951 177.584 0.095 0.000 1.172 44 A CA 0.064 52.151 52.037 0.082 0.000 0.786 44 A CB -0.825 18.213 19.000 0.063 0.000 0.804 44 A HN 0.183 nan 8.150 nan 0.000 0.479 45 L N 0.358 121.673 121.223 0.154 0.000 2.350 45 L HA 0.301 4.641 4.340 0.000 0.000 0.275 45 L C 0.193 177.118 176.870 0.092 0.000 1.099 45 L CA -0.161 54.764 54.840 0.142 0.000 0.808 45 L CB 1.300 43.528 42.059 0.281 0.000 1.149 45 L HN 0.241 nan 8.230 nan 0.000 0.442 46 K N 3.002 123.261 120.400 -0.235 0.000 2.313 46 K HA 0.535 4.855 4.320 0.000 0.000 0.235 46 K C -2.549 173.490 176.600 -0.936 0.000 1.035 46 K CA -1.825 54.257 56.287 -0.341 0.000 0.868 46 K CB 1.410 33.827 32.500 -0.138 0.000 1.232 46 K HN 0.236 nan 8.250 nan 0.000 0.459 47 P HA 0.112 nan 4.420 nan 0.000 0.275 47 P C -0.723 176.457 177.300 -0.201 0.000 1.227 47 P CA -0.294 62.608 63.100 -0.329 0.000 0.781 47 P CB 0.463 32.190 31.700 0.046 0.000 0.906 48 L N 2.057 123.211 121.223 -0.115 0.000 2.584 48 L HA 0.084 4.425 4.340 0.000 0.000 0.272 48 L C 0.716 177.489 176.870 -0.161 0.000 1.195 48 L CA 0.074 54.808 54.840 -0.176 0.000 0.920 48 L CB -0.079 41.889 42.059 -0.152 0.000 1.173 48 L HN 0.404 nan 8.230 nan 0.000 0.489 49 A N 6.853 129.566 122.820 -0.179 0.000 2.366 49 A HA 0.492 4.812 4.320 0.000 0.000 0.322 49 A C -0.072 177.414 177.584 -0.163 0.000 1.397 49 A CA -0.415 51.538 52.037 -0.140 0.000 0.984 49 A CB -0.088 18.848 19.000 -0.107 0.000 1.149 49 A HN 0.747 nan 8.150 nan 0.000 0.540 50 L N 3.906 125.002 121.223 -0.213 0.000 2.828 50 L HA 0.172 4.512 4.340 0.000 0.000 0.233 50 L C -0.130 176.604 176.870 -0.227 0.000 1.250 50 L CA -0.373 54.248 54.840 -0.365 0.000 1.125 50 L CB 0.884 42.528 42.059 -0.692 0.000 1.432 50 L HN 0.441 nan 8.230 nan 0.000 0.444 51 V N 1.859 121.783 119.914 0.017 0.000 2.106 51 V HA -0.126 3.994 4.120 0.000 0.000 0.235 51 V C 0.625 176.888 176.094 0.282 0.000 1.454 51 V CA 0.455 62.811 62.300 0.093 0.000 1.458 51 V CB -0.918 30.936 31.823 0.051 0.000 1.506 51 V HN 0.490 nan 8.190 nan 0.000 0.498 52 Y N 1.955 122.234 120.300 -0.035 0.000 2.461 52 Y HA 0.237 4.787 4.550 0.000 0.000 0.277 52 Y C 2.041 177.930 175.900 -0.018 0.000 1.182 52 Y CA -0.498 57.579 58.100 -0.039 0.000 1.276 52 Y CB -0.761 37.670 38.460 -0.047 0.000 1.087 52 Y HN 0.498 nan 8.280 nan 0.000 0.519 53 G N 0.674 109.555 108.800 0.135 0.000 2.777 53 G HA2 -0.353 3.607 3.960 0.000 0.000 0.217 53 G HA3 -0.353 3.607 3.960 0.000 0.000 0.217 53 G C 1.491 176.430 174.900 0.065 0.000 1.295 53 G CA 1.259 46.405 45.100 0.077 0.000 0.800 53 G HN 0.274 nan 8.290 nan 0.000 0.637 54 E N 0.906 121.138 120.200 0.052 0.000 2.401 54 E HA 0.259 4.609 4.350 0.000 0.000 0.199 54 E C 1.692 178.332 176.600 0.067 0.000 1.023 54 E CA 0.384 56.813 56.400 0.048 0.000 0.859 54 E CB -0.537 29.184 29.700 0.035 0.000 0.780 54 E HN 0.545 nan 8.360 nan 0.000 0.523 55 A N 0.889 123.748 122.820 0.066 0.000 2.615 55 A HA 0.018 4.338 4.320 0.000 0.000 0.240 55 A C 0.375 178.094 177.584 0.225 0.000 1.003 55 A CA 1.283 53.378 52.037 0.098 0.000 0.778 55 A CB -0.297 18.693 19.000 -0.018 0.000 0.907 55 A HN 0.222 nan 8.150 nan 0.000 0.507 56 T N 0.976 115.712 114.554 0.302 0.000 2.930 56 T HA 0.566 4.916 4.350 0.000 0.000 0.313 56 T C -0.196 174.590 174.700 0.144 0.000 1.019 56 T CA -0.256 61.974 62.100 0.216 0.000 1.004 56 T CB 0.573 69.504 68.868 0.105 0.000 0.987 56 T HN 0.682 nan 8.240 nan 0.000 0.456 57 S N 3.850 119.514 115.700 -0.061 0.000 2.560 57 S HA 0.288 4.758 4.470 0.000 0.000 0.284 57 S C 0.878 175.332 174.600 -0.244 0.000 1.327 57 S CA -0.963 56.886 58.200 -0.585 0.000 1.055 57 S CB 1.105 64.070 63.200 -0.391 0.000 0.868 57 S HN 0.599 nan 8.310 nan 0.000 0.506 58 R N 2.123 122.473 120.500 -0.250 0.000 1.864 58 R HA 0.386 4.726 4.340 0.000 0.000 0.174 58 R C 0.478 176.751 176.300 -0.044 0.000 1.773 58 R CA 0.496 56.536 56.100 -0.100 0.000 1.381 58 R CB -0.255 30.001 30.300 -0.074 0.000 1.066 58 R HN 0.602 nan 8.270 nan 0.000 0.482 59 R N -0.597 119.870 120.500 -0.054 0.000 2.950 59 R HA 0.526 4.866 4.340 0.000 0.000 0.253 59 R C -0.465 175.793 176.300 -0.071 0.000 1.168 59 R CA -0.710 55.384 56.100 -0.010 0.000 1.014 59 R CB 1.735 32.025 30.300 -0.018 0.000 1.228 59 R HN 0.080 nan 8.270 nan 0.000 0.487 60 M N 1.789 121.337 119.600 -0.087 0.000 2.243 60 M HA 0.418 4.898 4.480 0.000 0.000 0.324 60 M C -1.747 174.506 176.300 -0.078 0.000 1.031 60 M CA -0.789 54.412 55.300 -0.164 0.000 0.949 60 M CB 1.902 34.292 32.600 -0.349 0.000 1.615 60 M HN 0.401 nan 8.290 nan 0.000 0.430 61 V N 6.024 125.919 119.914 -0.031 0.000 2.638 61 V HA 0.441 4.561 4.120 0.000 0.000 0.306 61 V C -0.963 175.158 176.094 0.046 0.000 1.052 61 V CA -0.704 61.594 62.300 -0.002 0.000 0.885 61 V CB 2.047 33.864 31.823 -0.010 0.000 0.999 61 V HN 0.920 nan 8.190 nan 0.000 0.424 62 N N 4.792 123.521 118.700 0.048 0.000 2.415 62 N HA 0.105 4.845 4.740 0.000 0.000 0.250 62 N C 0.491 176.028 175.510 0.045 0.000 1.127 62 N CA -0.007 53.090 53.050 0.077 0.000 0.945 62 N CB 0.730 39.252 38.487 0.058 0.000 1.196 62 N HN 0.881 nan 8.380 nan 0.000 0.499 63 N N 2.952 121.653 118.700 0.001 0.000 2.434 63 N HA 0.111 4.851 4.740 0.000 0.000 0.196 63 N C 1.138 176.714 175.510 0.110 0.000 1.183 63 N CA 0.352 53.411 53.050 0.015 0.000 0.849 63 N CB 0.075 38.522 38.487 -0.067 0.000 0.992 63 N HN 0.607 nan 8.380 nan 0.000 0.460 64 G N 0.450 109.301 108.800 0.085 0.000 2.225 64 G HA2 -0.331 3.629 3.960 0.000 0.000 0.254 64 G HA3 -0.331 3.629 3.960 0.000 0.000 0.254 64 G C 0.463 175.470 174.900 0.178 0.000 0.988 64 G CA 0.591 45.762 45.100 0.118 0.000 0.625 64 G HN 0.788 nan 8.290 nan 0.000 0.527 65 H N -1.594 117.573 119.070 0.162 0.000 3.124 65 H HA 0.629 5.185 4.556 0.000 0.000 0.250 65 H C 0.148 175.612 175.328 0.226 0.000 1.184 65 H CA 0.821 57.050 56.048 0.302 0.000 1.013 65 H CB 0.181 30.180 29.762 0.395 0.000 1.891 65 H HN 0.933 nan 8.280 nan 0.000 0.687 66 S N 0.238 115.911 115.700 -0.045 0.000 2.684 66 S HA 0.354 4.824 4.470 0.000 0.000 0.268 66 S C -2.031 172.673 174.600 0.173 0.000 0.982 66 S CA -0.638 57.606 58.200 0.073 0.000 0.949 66 S CB -0.105 63.021 63.200 -0.124 0.000 1.213 66 S HN 0.373 nan 8.310 nan 0.000 0.468 67 F N 1.489 121.577 119.950 0.229 0.000 2.546 67 F HA 0.829 5.356 4.527 0.000 0.000 0.320 67 F C -0.412 175.446 175.800 0.097 0.000 1.076 67 F CA -0.663 57.400 58.000 0.104 0.000 0.928 67 F CB 1.165 40.213 39.000 0.081 0.000 1.189 67 F HN 0.575 nan 8.300 nan 0.000 0.465 68 N N 1.376 120.136 118.700 0.100 0.000 2.238 68 N HA 0.630 5.370 4.740 0.000 0.000 0.302 68 N C -1.879 173.517 175.510 -0.190 0.000 1.072 68 N CA -1.057 51.944 53.050 -0.081 0.000 0.792 68 N CB 2.845 41.284 38.487 -0.081 0.000 1.425 68 N HN 0.447 nan 8.380 nan 0.000 0.478 69 V N 1.927 121.536 119.914 -0.508 0.000 2.334 69 V HA 0.242 4.362 4.120 0.000 0.000 0.281 69 V C -0.324 175.476 176.094 -0.490 0.000 1.016 69 V CA -0.532 61.366 62.300 -0.670 0.000 0.832 69 V CB 0.975 31.989 31.823 -1.349 0.000 0.999 69 V HN 0.649 nan 8.190 nan 0.000 0.439 70 E N 3.789 123.806 120.200 -0.305 0.000 2.216 70 E HA 0.537 4.888 4.350 0.000 0.000 0.279 70 E C -1.490 174.972 176.600 -0.230 0.000 0.997 70 E CA -0.462 55.840 56.400 -0.163 0.000 0.817 70 E CB 1.687 31.324 29.700 -0.105 0.000 1.096 70 E HN 0.597 nan 8.360 nan 0.000 0.393 71 Y N 0.550 120.816 120.300 -0.057 0.000 2.487 71 Y HA 0.141 4.692 4.550 0.000 0.000 0.337 71 Y C 0.018 175.917 175.900 -0.001 0.000 1.076 71 Y CA -1.095 56.997 58.100 -0.013 0.000 1.115 71 Y CB 1.260 39.704 38.460 -0.026 0.000 1.235 71 Y HN 0.482 nan 8.280 nan 0.000 0.468 72 D N 1.622 122.120 120.400 0.163 0.000 2.346 72 D HA 0.023 4.663 4.640 0.000 0.000 0.260 72 D C -0.136 176.240 176.300 0.126 0.000 1.252 72 D CA -0.093 53.976 54.000 0.114 0.000 0.895 72 D CB 0.448 41.300 40.800 0.086 0.000 1.097 72 D HN 0.580 nan 8.370 nan 0.000 0.489 73 D N 1.609 122.097 120.400 0.147 0.000 2.559 73 D HA -0.048 4.592 4.640 0.000 0.000 0.234 73 D C 0.561 176.990 176.300 0.215 0.000 1.226 73 D CA -0.184 53.917 54.000 0.169 0.000 0.830 73 D CB -0.259 40.712 40.800 0.284 0.000 1.028 73 D HN 0.254 nan 8.370 nan 0.000 0.492 74 S N -0.992 114.801 115.700 0.155 0.000 2.593 74 S HA 0.087 4.558 4.470 0.000 0.000 0.217 74 S C 0.575 175.236 174.600 0.102 0.000 0.966 74 S CA -0.158 58.132 58.200 0.149 0.000 0.914 74 S CB -0.007 63.257 63.200 0.107 0.000 0.776 74 S HN 0.307 nan 8.310 nan 0.000 0.523 75 Q N -0.313 119.528 119.800 0.067 0.000 2.565 75 Q HA 0.385 4.726 4.340 0.000 0.000 0.294 75 Q C -1.492 174.504 176.000 -0.006 0.000 1.005 75 Q CA -0.929 54.892 55.803 0.031 0.000 0.771 75 Q CB 0.776 29.533 28.738 0.031 0.000 1.486 75 Q HN -0.050 nan 8.270 nan 0.000 0.422 76 D N 0.740 121.127 120.400 -0.023 0.000 2.395 76 D HA 0.007 4.647 4.640 0.000 0.000 0.250 76 D C 0.683 176.969 176.300 -0.024 0.000 1.203 76 D CA 0.314 54.287 54.000 -0.046 0.000 0.872 76 D CB 0.236 41.009 40.800 -0.046 0.000 0.941 76 D HN 0.309 nan 8.370 nan 0.000 0.504 77 K N 0.523 120.920 120.400 -0.005 0.000 2.081 77 K HA -0.191 4.130 4.320 0.000 0.000 0.222 77 K C 0.779 177.381 176.600 0.004 0.000 1.055 77 K CA 1.258 57.553 56.287 0.012 0.000 0.954 77 K CB -0.164 32.356 32.500 0.035 0.000 0.732 77 K HN 0.218 nan 8.250 nan 0.000 0.458 78 A N 0.301 123.102 122.820 -0.031 0.000 2.427 78 A HA 0.517 4.837 4.320 0.000 0.000 0.298 78 A C -0.363 177.196 177.584 -0.040 0.000 1.036 78 A CA -0.748 51.268 52.037 -0.035 0.000 0.701 78 A CB 1.595 20.495 19.000 -0.168 0.000 1.250 78 A HN 0.027 nan 8.150 nan 0.000 0.412 79 V N -0.396 119.550 119.914 0.054 0.000 3.105 79 V HA 0.942 5.062 4.120 0.000 0.000 0.311 79 V C -1.057 175.126 176.094 0.148 0.000 1.282 79 V CA -0.952 61.385 62.300 0.062 0.000 1.065 79 V CB 1.659 33.476 31.823 -0.011 0.000 1.136 79 V HN 1.481 nan 8.190 nan 0.000 0.469 80 L N 0.732 121.986 121.223 0.050 0.000 2.482 80 L HA 0.760 5.100 4.340 0.000 0.000 0.269 80 L C -0.569 176.251 176.870 -0.084 0.000 0.967 80 L CA 0.024 54.815 54.840 -0.081 0.000 0.851 80 L CB 1.468 43.281 42.059 -0.410 0.000 1.242 80 L HN 0.885 nan 8.230 nan 0.000 0.404 81 K N 2.744 123.086 120.400 -0.096 0.000 2.246 81 K HA 0.584 4.904 4.320 0.000 0.000 0.239 81 K C -0.392 176.131 176.600 -0.128 0.000 1.089 81 K CA -0.795 55.448 56.287 -0.073 0.000 0.892 81 K CB 0.827 33.297 32.500 -0.048 0.000 1.334 81 K HN 0.744 nan 8.250 nan 0.000 0.507 82 D N -0.143 120.198 120.400 -0.098 0.000 3.750 82 D HA -0.346 4.294 4.640 0.000 0.000 0.149 82 D C 0.908 177.093 176.300 -0.192 0.000 0.867 82 D CA 2.252 56.178 54.000 -0.122 0.000 1.010 82 D CB -1.231 39.500 40.800 -0.116 0.000 0.462 82 D HN 0.860 nan 8.370 nan 0.000 0.436 83 G N 0.670 109.323 108.800 -0.246 0.000 2.594 83 G HA2 -0.270 3.690 3.960 0.000 0.000 0.297 83 G HA3 -0.270 3.690 3.960 0.000 0.000 0.297 83 G C -1.576 173.176 174.900 -0.248 0.000 1.273 83 G CA 1.669 46.562 45.100 -0.345 0.000 0.974 83 G HN 0.553 nan 8.290 nan 0.000 0.552 84 P HA 0.175 nan 4.420 nan 0.000 0.245 84 P C 0.967 178.199 177.300 -0.114 0.000 1.206 84 P CA 0.450 63.479 63.100 -0.118 0.000 0.781 84 P CB -0.016 31.626 31.700 -0.097 0.000 0.994 85 L N -0.458 120.657 121.223 -0.179 0.000 2.475 85 L HA 0.409 4.749 4.340 0.000 0.000 0.253 85 L C 0.442 177.305 176.870 -0.011 0.000 1.198 85 L CA 0.021 54.800 54.840 -0.102 0.000 0.814 85 L CB 0.058 41.997 42.059 -0.200 0.000 1.134 85 L HN -0.272 nan 8.230 nan 0.000 0.478 86 T N 0.714 115.313 114.554 0.075 0.000 3.031 86 T HA 0.631 4.981 4.350 0.000 0.000 0.305 86 T C -0.085 174.651 174.700 0.059 0.000 0.985 86 T CA 0.053 62.180 62.100 0.045 0.000 1.008 86 T CB 1.468 70.352 68.868 0.026 0.000 1.005 86 T HN 1.131 nan 8.240 nan 0.000 0.444 87 G N 2.323 111.132 108.800 0.014 0.000 2.362 87 G HA2 0.134 4.094 3.960 0.000 0.000 0.517 87 G HA3 0.134 4.094 3.960 0.000 0.000 0.517 87 G C -0.971 173.904 174.900 -0.043 0.000 1.256 87 G CA -0.793 44.268 45.100 -0.065 0.000 1.027 87 G HN 0.738 nan 8.290 nan 0.000 0.491 88 T N 0.915 115.367 114.554 -0.170 0.000 2.809 88 T HA 0.620 4.970 4.350 0.000 0.000 0.284 88 T C -1.284 173.259 174.700 -0.262 0.000 0.992 88 T CA -0.143 61.884 62.100 -0.122 0.000 0.957 88 T CB 1.062 69.851 68.868 -0.131 0.000 0.942 88 T HN 0.496 nan 8.240 nan 0.000 0.439 89 Y N 1.872 122.062 120.300 -0.183 0.000 2.330 89 Y HA 0.480 5.030 4.550 0.000 0.000 0.336 89 Y C 0.969 176.723 175.900 -0.243 0.000 1.036 89 Y CA -1.147 56.831 58.100 -0.204 0.000 1.125 89 Y CB 1.000 39.378 38.460 -0.136 0.000 1.194 89 Y HN 0.311 nan 8.280 nan 0.000 0.469 90 R N 3.134 123.371 120.500 -0.437 0.000 2.202 90 R HA 0.279 4.620 4.340 0.000 0.000 0.334 90 R C -0.864 175.232 176.300 -0.341 0.000 1.036 90 R CA -1.026 54.786 56.100 -0.480 0.000 0.878 90 R CB 0.779 30.570 30.300 -0.848 0.000 1.067 90 R HN 0.578 nan 8.270 nan 0.000 0.457 91 L N 4.773 125.879 121.223 -0.196 0.000 2.584 91 L HA -0.038 4.302 4.340 0.000 0.000 0.272 91 L C 0.614 177.362 176.870 -0.203 0.000 1.195 91 L CA 0.731 55.343 54.840 -0.381 0.000 0.920 91 L CB 1.132 42.845 42.059 -0.576 0.000 1.173 91 L HN 0.537 nan 8.230 nan 0.000 0.489 92 V N 4.241 124.081 119.914 -0.124 0.000 3.212 92 V HA 0.299 4.419 4.120 0.000 0.000 0.244 92 V C 0.076 176.158 176.094 -0.019 0.000 1.151 92 V CA 1.271 63.572 62.300 0.002 0.000 1.119 92 V CB 0.106 31.954 31.823 0.041 0.000 0.838 92 V HN 1.092 nan 8.190 nan 0.000 0.470 93 Q N 0.152 119.916 119.800 -0.060 0.000 2.776 93 Q HA 0.459 4.799 4.340 0.000 0.000 0.289 93 Q C -1.192 174.849 176.000 0.067 0.000 0.912 93 Q CA -0.694 55.116 55.803 0.012 0.000 0.789 93 Q CB 1.261 29.968 28.738 -0.051 0.000 1.498 93 Q HN 0.324 nan 8.270 nan 0.000 0.408 94 F N -0.669 119.305 119.950 0.039 0.000 2.599 94 F HA 0.944 5.471 4.527 0.000 0.000 0.311 94 F C -0.959 174.759 175.800 -0.137 0.000 1.076 94 F CA -0.545 57.392 58.000 -0.105 0.000 0.937 94 F CB 1.918 40.823 39.000 -0.158 0.000 1.282 94 F HN 0.900 nan 8.300 nan 0.000 0.460 95 H N -0.211 118.904 119.070 0.074 0.000 2.933 95 H HA 0.659 5.215 4.556 0.000 0.000 0.310 95 H C -2.195 172.969 175.328 -0.274 0.000 1.351 95 H CA -1.097 54.864 56.048 -0.146 0.000 1.137 95 H CB 1.708 31.443 29.762 -0.044 0.000 1.853 95 H HN 0.645 nan 8.280 nan 0.000 0.539 96 F N -0.717 119.326 119.950 0.155 0.000 2.654 96 F HA 0.503 5.030 4.527 0.000 0.000 0.334 96 F C 0.059 176.069 175.800 0.349 0.000 1.078 96 F CA -0.720 57.405 58.000 0.208 0.000 0.986 96 F CB 1.754 40.834 39.000 0.134 0.000 1.362 96 F HN 0.471 nan 8.300 nan 0.000 0.498 97 H N 0.358 119.600 119.070 0.285 0.000 3.092 97 H HA 0.163 4.719 4.556 0.000 0.000 0.308 97 H C -1.444 173.933 175.328 0.082 0.000 1.047 97 H CA -0.952 55.149 56.048 0.088 0.000 1.466 97 H CB 1.038 30.870 29.762 0.118 0.000 1.597 97 H HN 0.784 nan 8.280 nan 0.000 0.512 98 W N 2.883 124.201 121.300 0.030 0.000 2.367 98 W HA 0.749 5.409 4.660 0.000 0.000 0.369 98 W C -0.069 176.551 176.519 0.169 0.000 1.276 98 W CA -1.018 56.302 57.345 -0.042 0.000 1.415 98 W CB 0.501 29.831 29.460 -0.217 0.000 1.306 98 W HN 0.446 nan 8.180 nan 0.000 0.669 99 G N -0.632 108.358 108.800 0.317 0.000 2.735 99 G HA2 0.381 4.341 3.960 0.000 0.000 0.301 99 G HA3 0.381 4.341 3.960 0.000 0.000 0.301 99 G C 0.142 175.246 174.900 0.339 0.000 1.279 99 G CA -0.488 44.832 45.100 0.367 0.000 1.019 99 G HN 0.786 nan 8.290 nan 0.000 0.497 100 S N -1.380 114.497 115.700 0.296 0.000 2.607 100 S HA 0.224 4.694 4.470 0.000 0.000 0.224 100 S C 0.799 175.507 174.600 0.179 0.000 0.969 100 S CA 0.620 58.955 58.200 0.224 0.000 0.927 100 S CB -0.403 62.902 63.200 0.175 0.000 0.772 100 S HN 1.218 nan 8.310 nan 0.000 0.533 101 S N -0.149 115.653 115.700 0.169 0.000 2.550 101 S HA 0.452 4.922 4.470 0.000 0.000 0.270 101 S C -0.762 173.890 174.600 0.087 0.000 1.145 101 S CA -0.824 57.444 58.200 0.113 0.000 0.852 101 S CB 1.220 64.473 63.200 0.089 0.000 1.119 101 S HN -0.068 nan 8.310 nan 0.000 0.465 102 D N 1.586 122.024 120.400 0.063 0.000 2.271 102 D HA -0.114 4.527 4.640 0.000 0.000 0.207 102 D C 1.451 177.752 176.300 0.002 0.000 0.983 102 D CA 1.762 55.786 54.000 0.041 0.000 0.878 102 D CB -0.115 40.705 40.800 0.032 0.000 0.920 102 D HN 0.779 nan 8.370 nan 0.000 0.479 103 D N -0.265 120.130 120.400 -0.008 0.000 2.349 103 D HA -0.082 4.558 4.640 0.000 0.000 0.224 103 D C 0.268 176.514 176.300 -0.090 0.000 1.029 103 D CA 0.312 54.282 54.000 -0.051 0.000 0.879 103 D CB 0.173 40.954 40.800 -0.032 0.000 0.906 103 D HN 0.318 nan 8.370 nan 0.000 0.528 104 Q N -2.923 116.826 119.800 -0.085 0.000 2.738 104 Q HA 0.554 4.894 4.340 0.000 0.000 0.301 104 Q C 0.158 175.981 176.000 -0.294 0.000 0.901 104 Q CA -0.722 54.956 55.803 -0.208 0.000 0.756 104 Q CB 1.194 29.859 28.738 -0.121 0.000 1.463 104 Q HN -0.077 nan 8.270 nan 0.000 0.432 105 G N -0.241 108.061 108.800 -0.831 0.000 2.234 105 G HA2 -0.030 3.930 3.960 0.000 0.000 0.153 105 G HA3 -0.030 3.930 3.960 0.000 0.000 0.153 105 G C -0.281 174.167 174.900 -0.752 0.000 1.013 105 G CA -0.056 44.455 45.100 -0.983 0.000 0.712 105 G HN 1.175 nan 8.290 nan 0.000 0.491 106 S N -0.392 114.914 115.700 -0.657 0.000 2.549 106 S HA 0.709 5.179 4.470 0.000 0.000 0.297 106 S C 0.862 175.334 174.600 -0.213 0.000 1.115 106 S CA 0.028 58.113 58.200 -0.192 0.000 1.059 106 S CB 2.257 65.546 63.200 0.149 0.000 1.046 106 S HN 0.195 nan 8.310 nan 0.000 0.506 107 E N 1.337 121.536 120.200 -0.002 0.000 2.051 107 E HA -0.030 4.320 4.350 0.000 0.000 0.189 107 E C -0.188 176.337 176.600 -0.125 0.000 0.979 107 E CA 0.965 57.363 56.400 -0.003 0.000 0.803 107 E CB -0.251 29.427 29.700 -0.038 0.000 0.761 107 E HN 0.775 nan 8.360 nan 0.000 0.451 108 H N 0.494 119.593 119.070 0.050 0.000 2.511 108 H HA 0.248 4.804 4.556 0.000 0.000 0.346 108 H C -0.108 175.358 175.328 0.229 0.000 1.128 108 H CA 0.183 56.278 56.048 0.079 0.000 1.342 108 H CB 1.274 31.066 29.762 0.050 0.000 1.470 108 H HN -0.022 nan 8.280 nan 0.000 0.546 109 T N -0.719 113.945 114.554 0.183 0.000 2.912 109 T HA 0.524 4.874 4.350 0.000 0.000 0.299 109 T C -0.969 173.720 174.700 -0.018 0.000 1.052 109 T CA -1.028 61.116 62.100 0.073 0.000 0.996 109 T CB 0.920 69.764 68.868 -0.040 0.000 1.070 109 T HN 0.282 nan 8.240 nan 0.000 0.465 110 V N 2.704 122.579 119.914 -0.064 0.000 2.350 110 V HA 0.365 4.485 4.120 0.000 0.000 0.276 110 V C -0.112 175.910 176.094 -0.120 0.000 1.028 110 V CA -0.592 61.611 62.300 -0.161 0.000 0.860 110 V CB 0.463 32.205 31.823 -0.134 0.000 0.990 110 V HN 1.134 nan 8.190 nan 0.000 0.453 111 D N 4.933 125.255 120.400 -0.131 0.000 2.705 111 D HA -0.195 4.445 4.640 0.000 0.000 0.240 111 D C 1.203 177.447 176.300 -0.094 0.000 1.137 111 D CA 0.834 54.777 54.000 -0.095 0.000 0.677 111 D CB -0.426 40.334 40.800 -0.066 0.000 1.049 111 D HN 0.923 nan 8.370 nan 0.000 0.427 112 R N -2.599 117.842 120.500 -0.098 0.000 4.010 112 R HA -0.267 4.073 4.340 0.000 0.000 0.409 112 R C 0.830 177.056 176.300 -0.123 0.000 1.120 112 R CA 1.771 57.814 56.100 -0.094 0.000 1.244 112 R CB -1.483 28.772 30.300 -0.076 0.000 1.799 112 R HN 0.467 nan 8.270 nan 0.000 0.559 113 K N 2.578 122.886 120.400 -0.153 0.000 2.298 113 K HA 0.204 4.524 4.320 0.000 0.000 0.280 113 K C -0.312 176.110 176.600 -0.298 0.000 1.032 113 K CA 0.166 56.304 56.287 -0.248 0.000 0.958 113 K CB 0.627 32.942 32.500 -0.308 0.000 0.978 113 K HN 0.012 nan 8.250 nan 0.000 0.472 114 K N 2.825 123.005 120.400 -0.367 0.000 2.267 114 K HA 0.315 4.635 4.320 0.000 0.000 0.246 114 K C -1.044 175.282 176.600 -0.456 0.000 0.954 114 K CA -0.780 55.325 56.287 -0.303 0.000 0.824 114 K CB 1.360 33.689 32.500 -0.284 0.000 1.167 114 K HN 0.415 nan 8.250 nan 0.000 0.431 115 Y N -0.531 119.629 120.300 -0.234 0.000 2.675 115 Y HA 0.370 4.920 4.550 0.000 0.000 0.328 115 Y C 1.266 177.104 175.900 -0.103 0.000 1.092 115 Y CA -0.914 57.098 58.100 -0.146 0.000 1.190 115 Y CB 1.184 39.581 38.460 -0.104 0.000 1.350 115 Y HN 0.722 nan 8.280 nan 0.000 0.525 116 A N 1.002 123.896 122.820 0.124 0.000 1.821 116 A HA 0.251 4.571 4.320 0.000 0.000 0.215 116 A C 0.939 178.562 177.584 0.065 0.000 1.216 116 A CA 1.658 53.737 52.037 0.069 0.000 0.615 116 A CB -1.089 17.961 19.000 0.082 0.000 0.862 116 A HN 0.735 nan 8.150 nan 0.000 0.450 117 A N -1.563 121.309 122.820 0.086 0.000 2.309 117 A HA 0.675 4.995 4.320 0.000 0.000 0.317 117 A C -0.400 177.274 177.584 0.150 0.000 1.134 117 A CA -0.322 51.759 52.037 0.074 0.000 0.866 117 A CB 0.977 19.898 19.000 -0.133 0.000 1.329 117 A HN 0.456 nan 8.150 nan 0.000 0.477 118 E N 0.397 120.681 120.200 0.141 0.000 2.302 118 E HA 0.404 4.755 4.350 0.000 0.000 0.263 118 E C -1.744 174.811 176.600 -0.076 0.000 0.897 118 E CA -0.628 55.788 56.400 0.026 0.000 0.809 118 E CB 1.323 30.976 29.700 -0.079 0.000 1.270 118 E HN 0.615 nan 8.360 nan 0.000 0.410 119 L N 4.539 125.743 121.223 -0.032 0.000 2.397 119 L HA 0.298 4.638 4.340 0.000 0.000 0.271 119 L C -1.277 175.426 176.870 -0.279 0.000 1.148 119 L CA 0.389 55.076 54.840 -0.256 0.000 0.825 119 L CB 0.543 42.473 42.059 -0.214 0.000 1.117 119 L HN 0.599 nan 8.230 nan 0.000 0.456 120 H N 5.170 124.002 119.070 -0.397 0.000 2.658 120 H HA 0.471 5.027 4.556 0.000 0.000 0.337 120 H C -1.077 174.061 175.328 -0.316 0.000 1.009 120 H CA -0.851 54.991 56.048 -0.344 0.000 1.231 120 H CB 1.420 30.906 29.762 -0.461 0.000 1.508 120 H HN 0.528 nan 8.280 nan 0.000 0.517 121 L N 4.616 125.827 121.223 -0.020 0.000 2.276 121 L HA 0.315 4.655 4.340 0.000 0.000 0.286 121 L C -0.527 176.265 176.870 -0.131 0.000 1.024 121 L CA -0.785 54.023 54.840 -0.053 0.000 0.826 121 L CB 1.356 43.439 42.059 0.041 0.000 1.211 121 L HN 0.348 nan 8.230 nan 0.000 0.422 122 V N 3.145 122.943 119.914 -0.193 0.000 2.350 122 V HA 0.330 4.450 4.120 0.000 0.000 0.276 122 V C -0.532 175.422 176.094 -0.233 0.000 1.028 122 V CA -0.589 61.650 62.300 -0.102 0.000 0.860 122 V CB 0.792 32.657 31.823 0.071 0.000 0.990 122 V HN 0.627 nan 8.190 nan 0.000 0.453 123 H N 3.671 122.792 119.070 0.084 0.000 2.622 123 H HA 0.644 5.200 4.556 0.000 0.000 0.363 123 H C -0.700 174.861 175.328 0.388 0.000 1.151 123 H CA -0.914 55.209 56.048 0.125 0.000 1.184 123 H CB 1.393 31.185 29.762 0.050 0.000 1.643 123 H HN 0.752 nan 8.280 nan 0.000 0.531 124 W N 1.316 122.879 121.300 0.438 0.000 2.656 124 W HA 0.423 5.083 4.660 0.000 0.000 0.327 124 W C -0.571 175.995 176.519 0.078 0.000 1.041 124 W CA -0.910 56.648 57.345 0.355 0.000 1.229 124 W CB 0.871 30.580 29.460 0.415 0.000 1.397 124 W HN 0.461 nan 8.180 nan 0.000 0.479 125 N N 2.222 120.914 118.700 -0.013 0.000 2.357 125 N HA -0.094 4.646 4.740 0.000 0.000 0.257 125 N C 1.405 176.873 175.510 -0.071 0.000 1.250 125 N CA 1.229 53.945 53.050 -0.555 0.000 0.862 125 N CB 1.332 39.544 38.487 -0.459 0.000 1.066 125 N HN 0.548 nan 8.380 nan 0.000 0.468 126 T N 0.892 115.273 114.554 -0.287 0.000 3.023 126 T HA -0.113 4.237 4.350 0.000 0.000 0.266 126 T C 1.548 176.223 174.700 -0.041 0.000 1.093 126 T CA 0.924 62.971 62.100 -0.089 0.000 1.129 126 T CB -0.085 68.659 68.868 -0.208 0.000 0.899 126 T HN 0.715 nan 8.240 nan 0.000 0.491 127 K N 0.210 120.446 120.400 -0.273 0.000 2.442 127 K HA -0.101 4.219 4.320 0.000 0.000 0.198 127 K C 0.812 177.194 176.600 -0.364 0.000 1.044 127 K CA 0.986 57.056 56.287 -0.361 0.000 0.948 127 K CB -0.497 31.687 32.500 -0.527 0.000 0.762 127 K HN 0.387 nan 8.250 nan 0.000 0.472 128 Y N 0.326 120.667 120.300 0.068 0.000 2.458 128 Y HA 0.289 4.840 4.550 0.000 0.000 0.256 128 Y C 1.758 177.697 175.900 0.064 0.000 1.159 128 Y CA -0.298 57.831 58.100 0.049 0.000 1.261 128 Y CB 0.532 39.007 38.460 0.026 0.000 1.119 128 Y HN 0.331 nan 8.280 nan 0.000 0.524 129 G N 0.517 109.464 108.800 0.245 0.000 2.322 129 G HA2 -0.313 3.647 3.960 0.000 0.000 0.264 129 G HA3 -0.313 3.647 3.960 0.000 0.000 0.264 129 G C 0.012 174.961 174.900 0.081 0.000 0.992 129 G CA 0.859 46.083 45.100 0.208 0.000 0.624 129 G HN 0.473 nan 8.290 nan 0.000 0.543 130 D N -2.187 118.068 120.400 -0.241 0.000 2.685 130 D HA 0.265 4.905 4.640 0.000 0.000 0.236 130 D C 0.497 176.131 176.300 -1.110 0.000 1.233 130 D CA -0.397 53.084 54.000 -0.864 0.000 0.760 130 D CB 0.173 40.751 40.800 -0.371 0.000 1.410 130 D HN 0.103 nan 8.370 nan 0.000 0.439 131 F N 1.855 120.779 119.950 -1.710 0.000 2.065 131 F HA -0.049 4.478 4.527 0.000 0.000 0.298 131 F C 2.334 177.855 175.800 -0.465 0.000 1.112 131 F CA 2.769 60.077 58.000 -1.153 0.000 1.212 131 F CB -0.690 37.814 39.000 -0.827 0.000 0.975 131 F HN 0.625 nan 8.300 nan 0.000 0.476 132 G N -0.844 107.706 108.800 -0.416 0.000 2.553 132 G HA2 -0.335 3.625 3.960 0.000 0.000 0.218 132 G HA3 -0.335 3.625 3.960 0.000 0.000 0.218 132 G C 1.655 176.346 174.900 -0.348 0.000 1.195 132 G CA 1.765 46.655 45.100 -0.350 0.000 0.779 132 G HN 0.419 nan 8.290 nan 0.000 0.577 133 T N 1.835 116.226 114.554 -0.272 0.000 2.622 133 T HA -0.058 4.292 4.350 0.000 0.000 0.266 133 T C 2.814 177.356 174.700 -0.264 0.000 1.047 133 T CA 2.053 64.028 62.100 -0.209 0.000 1.159 133 T CB -0.675 68.126 68.868 -0.113 0.000 0.863 133 T HN 0.429 nan 8.240 nan 0.000 0.422 134 A N 1.516 124.216 122.820 -0.200 0.000 1.986 134 A HA 0.051 4.372 4.320 0.000 0.000 0.220 134 A C 2.472 179.893 177.584 -0.270 0.000 1.171 134 A CA 1.819 53.777 52.037 -0.132 0.000 0.640 134 A CB -1.014 18.133 19.000 0.246 0.000 0.811 134 A HN 0.552 nan 8.150 nan 0.000 0.451 135 A N -1.459 121.127 122.820 -0.390 0.000 2.248 135 A HA -0.006 4.314 4.320 0.000 0.000 0.210 135 A C 1.526 178.942 177.584 -0.280 0.000 1.174 135 A CA 1.139 52.931 52.037 -0.408 0.000 0.750 135 A CB -0.142 18.466 19.000 -0.653 0.000 0.780 135 A HN 0.482 nan 8.150 nan 0.000 0.478 136 Q N -0.143 119.488 119.800 -0.281 0.000 2.159 136 Q HA 0.164 4.504 4.340 0.000 0.000 0.217 136 Q C -0.558 175.297 176.000 -0.241 0.000 0.818 136 Q CA 0.214 55.884 55.803 -0.222 0.000 1.008 136 Q CB 0.546 29.166 28.738 -0.197 0.000 1.148 136 Q HN 0.670 nan 8.270 nan 0.000 0.491 137 Q N 0.898 120.511 119.800 -0.311 0.000 2.345 137 Q HA 0.309 4.649 4.340 0.000 0.000 0.268 137 Q C -1.817 174.102 176.000 -0.135 0.000 1.054 137 Q CA -2.035 53.579 55.803 -0.315 0.000 0.835 137 Q CB 1.628 29.923 28.738 -0.738 0.000 1.339 137 Q HN -0.143 nan 8.270 nan 0.000 0.447 138 P HA -0.204 nan 4.420 nan 0.000 0.218 138 P C 0.163 177.490 177.300 0.046 0.000 1.146 138 P CA 1.730 64.833 63.100 0.006 0.000 0.820 138 P CB 0.292 32.008 31.700 0.027 0.000 0.778 139 D N -1.827 118.629 120.400 0.093 0.000 2.938 139 D HA 0.188 4.828 4.640 0.000 0.000 0.369 139 D C 1.144 177.633 176.300 0.315 0.000 1.301 139 D CA -0.645 53.470 54.000 0.192 0.000 0.805 139 D CB -0.448 40.479 40.800 0.211 0.000 1.161 139 D HN 0.017 nan 8.370 nan 0.000 0.474 140 G N 0.162 109.076 108.800 0.189 0.000 2.510 140 G HA2 0.237 4.197 3.960 0.000 0.000 0.212 140 G HA3 0.237 4.197 3.960 0.000 0.000 0.212 140 G C 0.655 175.758 174.900 0.338 0.000 1.151 140 G CA 0.135 45.376 45.100 0.236 0.000 0.817 140 G HN 0.302 nan 8.290 nan 0.000 0.534 141 L N -0.021 121.361 121.223 0.264 0.000 2.313 141 L HA 0.821 5.161 4.340 0.000 0.000 0.268 141 L C -0.450 176.498 176.870 0.131 0.000 1.010 141 L CA -1.167 53.854 54.840 0.302 0.000 0.814 141 L CB 2.308 44.460 42.059 0.156 0.000 1.304 141 L HN 0.075 nan 8.230 nan 0.000 0.441 142 A N 1.148 123.964 122.820 -0.008 0.000 2.459 142 A HA 0.746 5.066 4.320 0.000 0.000 0.296 142 A C -1.335 176.064 177.584 -0.309 0.000 1.039 142 A CA -0.433 51.355 52.037 -0.416 0.000 0.698 142 A CB 1.787 20.201 19.000 -0.977 0.000 1.261 142 A HN 0.334 nan 8.150 nan 0.000 0.405 143 V N 2.509 122.061 119.914 -0.603 0.000 2.487 143 V HA 0.440 4.560 4.120 0.000 0.000 0.298 143 V C -0.252 175.601 176.094 -0.402 0.000 1.028 143 V CA -0.667 61.304 62.300 -0.548 0.000 0.860 143 V CB 1.682 32.805 31.823 -1.167 0.000 0.991 143 V HN 0.670 nan 8.190 nan 0.000 0.427 144 V N 4.084 123.930 119.914 -0.114 0.000 2.364 144 V HA 0.606 4.726 4.120 0.000 0.000 0.272 144 V C 0.856 176.962 176.094 0.019 0.000 1.036 144 V CA -0.081 62.179 62.300 -0.067 0.000 0.880 144 V CB 1.373 33.198 31.823 0.004 0.000 0.991 144 V HN 0.980 nan 8.190 nan 0.000 0.460 145 G N 4.391 113.218 108.800 0.045 0.000 2.370 145 G HA2 0.587 4.548 3.960 0.000 0.000 0.317 145 G HA3 0.587 4.548 3.960 0.000 0.000 0.317 145 G C -0.803 174.002 174.900 -0.158 0.000 1.162 145 G CA -0.343 44.797 45.100 0.066 0.000 0.922 145 G HN 0.564 nan 8.290 nan 0.000 0.454 146 V N 2.489 122.307 119.914 -0.160 0.000 2.483 146 V HA 0.516 4.636 4.120 0.000 0.000 0.295 146 V C -0.288 175.681 176.094 -0.208 0.000 1.035 146 V CA -0.984 61.217 62.300 -0.166 0.000 0.896 146 V CB 1.096 32.893 31.823 -0.043 0.000 0.986 146 V HN 0.544 nan 8.190 nan 0.000 0.447 147 F N 3.683 123.577 119.950 -0.093 0.000 2.375 147 F HA 0.682 5.209 4.527 0.000 0.000 0.313 147 F C 0.015 175.768 175.800 -0.078 0.000 1.176 147 F CA -0.777 57.089 58.000 -0.223 0.000 1.142 147 F CB 0.818 39.414 39.000 -0.673 0.000 1.275 147 F HN 0.197 nan 8.300 nan 0.000 0.544 148 L N 1.356 122.718 121.223 0.232 0.000 2.482 148 L HA 0.354 4.694 4.340 0.000 0.000 0.269 148 L C -0.850 176.184 176.870 0.274 0.000 0.967 148 L CA -0.666 54.306 54.840 0.220 0.000 0.851 148 L CB 1.868 44.043 42.059 0.194 0.000 1.242 148 L HN 0.539 nan 8.230 nan 0.000 0.404 149 K N 2.213 122.767 120.400 0.258 0.000 2.316 149 K HA 0.794 5.114 4.320 0.000 0.000 0.251 149 K C -0.390 176.291 176.600 0.136 0.000 0.934 149 K CA -1.050 55.381 56.287 0.239 0.000 0.802 149 K CB 2.256 34.927 32.500 0.284 0.000 1.171 149 K HN 0.251 nan 8.250 nan 0.000 0.426 150 V N 0.383 120.352 119.914 0.091 0.000 2.584 150 V HA 0.429 4.549 4.120 0.000 0.000 0.303 150 V C 0.542 176.671 176.094 0.059 0.000 1.035 150 V CA 0.913 63.253 62.300 0.066 0.000 1.172 150 V CB -0.341 31.507 31.823 0.040 0.000 0.896 150 V HN 1.087 nan 8.190 nan 0.000 0.486 151 G N 3.580 112.416 108.800 0.059 0.000 2.704 151 G HA2 0.371 4.331 3.960 0.000 0.000 0.118 151 G HA3 0.371 4.331 3.960 0.000 0.000 0.118 151 G C -1.405 173.523 174.900 0.046 0.000 1.197 151 G CA -0.353 44.778 45.100 0.050 0.000 1.152 151 G HN 0.691 nan 8.290 nan 0.000 0.571 152 D N 1.493 121.921 120.400 0.047 0.000 2.302 152 D HA 0.541 5.181 4.640 0.000 0.000 0.248 152 D C 0.708 177.036 176.300 0.047 0.000 1.094 152 D CA 0.492 54.517 54.000 0.041 0.000 0.897 152 D CB 1.550 42.373 40.800 0.038 0.000 1.200 152 D HN 0.618 nan 8.370 nan 0.000 0.429 153 A N 2.538 125.380 122.820 0.038 0.000 2.587 153 A HA -0.021 4.299 4.320 0.000 0.000 0.235 153 A C 0.403 178.017 177.584 0.050 0.000 1.044 153 A CA 0.067 52.127 52.037 0.038 0.000 0.754 153 A CB -0.022 18.993 19.000 0.024 0.000 0.968 153 A HN 0.580 nan 8.150 nan 0.000 0.509 154 N N 3.113 121.850 118.700 0.062 0.000 2.439 154 N HA 0.247 4.987 4.740 0.000 0.000 0.249 154 N C -2.039 173.521 175.510 0.084 0.000 1.003 154 N CA -1.863 51.236 53.050 0.082 0.000 0.942 154 N CB 1.402 39.956 38.487 0.111 0.000 1.115 154 N HN 0.174 nan 8.380 nan 0.000 0.505 155 P HA -0.135 nan 4.420 nan 0.000 0.215 155 P C 0.912 178.282 177.300 0.116 0.000 1.157 155 P CA 1.615 64.760 63.100 0.074 0.000 0.874 155 P CB 0.295 32.028 31.700 0.054 0.000 0.790 156 A N -0.342 122.560 122.820 0.137 0.000 1.851 156 A HA -0.178 4.142 4.320 0.000 0.000 0.216 156 A C 1.929 179.722 177.584 0.348 0.000 1.195 156 A CA 1.508 53.678 52.037 0.222 0.000 0.622 156 A CB -1.808 17.309 19.000 0.196 0.000 0.831 156 A HN 0.196 nan 8.150 nan 0.000 0.444 157 L N -0.428 120.958 121.223 0.271 0.000 2.784 157 L HA -0.080 4.260 4.340 0.000 0.000 0.247 157 L C 1.759 178.701 176.870 0.120 0.000 1.162 157 L CA 1.221 56.202 54.840 0.235 0.000 0.881 157 L CB -0.503 41.660 42.059 0.172 0.000 1.032 157 L HN 0.383 nan 8.230 nan 0.000 0.446 158 Q N -1.210 118.682 119.800 0.152 0.000 2.462 158 Q HA -0.004 4.336 4.340 0.000 0.000 0.224 158 Q C 1.905 177.986 176.000 0.135 0.000 0.911 158 Q CA 0.178 56.026 55.803 0.074 0.000 0.925 158 Q CB -0.070 28.703 28.738 0.059 0.000 1.063 158 Q HN 0.333 nan 8.270 nan 0.000 0.572 159 K N 1.170 121.737 120.400 0.279 0.000 2.160 159 K HA -0.102 4.218 4.320 0.000 0.000 0.206 159 K C 1.917 178.819 176.600 0.504 0.000 1.047 159 K CA 0.853 57.369 56.287 0.382 0.000 0.930 159 K CB -0.008 32.792 32.500 0.499 0.000 0.720 159 K HN 0.020 nan 8.250 nan 0.000 0.450 160 V N 1.017 121.173 119.914 0.403 0.000 2.231 160 V HA -0.232 3.888 4.120 0.000 0.000 0.240 160 V C 2.363 178.311 176.094 -0.242 0.000 1.039 160 V CA 1.138 63.463 62.300 0.041 0.000 0.998 160 V CB -0.464 31.435 31.823 0.127 0.000 0.639 160 V HN 0.155 nan 8.190 nan 0.000 0.451 161 L N 0.433 121.490 121.223 -0.277 0.000 2.270 161 L HA -0.206 4.134 4.340 0.000 0.000 0.217 161 L C 1.969 178.627 176.870 -0.355 0.000 1.107 161 L CA 1.650 56.197 54.840 -0.487 0.000 0.772 161 L CB -1.208 40.574 42.059 -0.461 0.000 0.902 161 L HN 0.417 nan 8.230 nan 0.000 0.439 162 D N -0.237 120.056 120.400 -0.178 0.000 2.120 162 D HA -0.175 4.465 4.640 0.000 0.000 0.216 162 D C 2.061 178.258 176.300 -0.173 0.000 0.999 162 D CA 1.585 55.515 54.000 -0.118 0.000 0.903 162 D CB -0.340 40.461 40.800 0.002 0.000 1.104 162 D HN 0.268 nan 8.370 nan 0.000 0.466 163 A N 0.996 123.744 122.820 -0.118 0.000 2.225 163 A HA -0.221 4.099 4.320 0.000 0.000 0.222 163 A C 2.389 179.812 177.584 -0.268 0.000 1.170 163 A CA 0.983 52.931 52.037 -0.148 0.000 0.672 163 A CB -1.065 17.879 19.000 -0.094 0.000 0.802 163 A HN 0.339 nan 8.150 nan 0.000 0.481 164 L N -0.657 120.324 121.223 -0.404 0.000 2.089 164 L HA -0.268 4.072 4.340 0.000 0.000 0.213 164 L C 2.042 178.737 176.870 -0.292 0.000 1.079 164 L CA 1.805 56.360 54.840 -0.476 0.000 0.758 164 L CB -0.761 40.919 42.059 -0.631 0.000 0.891 164 L HN 0.457 nan 8.230 nan 0.000 0.433 165 D N -0.227 120.041 120.400 -0.220 0.000 2.149 165 D HA -0.142 4.498 4.640 0.000 0.000 0.198 165 D C 2.038 178.270 176.300 -0.114 0.000 0.990 165 D CA 1.803 55.714 54.000 -0.148 0.000 0.839 165 D CB -0.055 40.675 40.800 -0.116 0.000 0.948 165 D HN 0.416 nan 8.370 nan 0.000 0.460 166 S N 0.379 116.012 115.700 -0.111 0.000 2.720 166 S HA 0.086 4.556 4.470 0.000 0.000 0.222 166 S C 1.175 175.728 174.600 -0.079 0.000 0.958 166 S CA -0.195 57.958 58.200 -0.078 0.000 0.943 166 S CB -0.636 62.529 63.200 -0.059 0.000 0.779 166 S HN 0.387 nan 8.310 nan 0.000 0.526 167 I N -3.781 116.726 120.570 -0.104 0.000 2.727 167 I HA 0.548 4.718 4.170 0.000 0.000 0.324 167 I C 0.553 176.620 176.117 -0.084 0.000 1.479 167 I CA -0.581 60.668 61.300 -0.084 0.000 0.802 167 I CB 0.432 38.375 38.000 -0.095 0.000 1.934 167 I HN -0.165 nan 8.210 nan 0.000 0.587 168 K N 1.640 121.995 120.400 -0.076 0.000 2.148 168 K HA 0.098 4.418 4.320 0.000 0.000 0.204 168 K C 0.849 177.436 176.600 -0.023 0.000 1.050 168 K CA 2.101 58.349 56.287 -0.065 0.000 0.942 168 K CB -0.123 32.341 32.500 -0.060 0.000 0.724 168 K HN 0.740 nan 8.250 nan 0.000 0.446 169 T N -1.910 112.640 114.554 -0.008 0.000 2.937 169 T HA 0.293 4.643 4.350 0.000 0.000 0.283 169 T C -0.385 174.332 174.700 0.029 0.000 1.012 169 T CA -1.058 61.052 62.100 0.017 0.000 0.997 169 T CB 1.305 70.184 68.868 0.018 0.000 1.136 169 T HN 0.034 nan 8.240 nan 0.000 0.551 170 K N 0.110 120.538 120.400 0.045 0.000 2.436 170 K HA 0.351 4.672 4.320 0.000 0.000 0.282 170 K C 1.300 177.925 176.600 0.040 0.000 1.044 170 K CA 1.018 57.337 56.287 0.052 0.000 1.028 170 K CB -0.623 31.912 32.500 0.059 0.000 0.919 170 K HN 1.021 nan 8.250 nan 0.000 0.474 171 G N 3.607 112.431 108.800 0.040 0.000 2.313 171 G HA2 -0.244 3.716 3.960 0.000 0.000 0.215 171 G HA3 -0.244 3.716 3.960 0.000 0.000 0.215 171 G C -0.334 174.577 174.900 0.017 0.000 1.023 171 G CA -0.213 44.906 45.100 0.031 0.000 0.626 171 G HN 0.601 nan 8.290 nan 0.000 0.503 172 K N 1.456 121.862 120.400 0.009 0.000 2.380 172 K HA 0.460 4.780 4.320 0.000 0.000 0.267 172 K C 0.247 176.841 176.600 -0.010 0.000 0.990 172 K CA 1.012 57.297 56.287 -0.004 0.000 0.946 172 K CB 0.781 33.273 32.500 -0.014 0.000 0.937 172 K HN 0.673 nan 8.250 nan 0.000 0.491 173 S N 0.324 116.015 115.700 -0.016 0.000 2.540 173 S HA 0.401 4.871 4.470 0.000 0.000 0.275 173 S C -0.756 173.831 174.600 -0.022 0.000 1.123 173 S CA -0.954 57.234 58.200 -0.021 0.000 0.907 173 S CB 1.995 65.188 63.200 -0.012 0.000 1.081 173 S HN 0.415 nan 8.310 nan 0.000 0.476 174 T N 1.802 116.339 114.554 -0.028 0.000 2.841 174 T HA 0.388 4.738 4.350 0.000 0.000 0.283 174 T C -1.149 173.572 174.700 0.036 0.000 1.000 174 T CA -0.574 61.523 62.100 -0.004 0.000 0.977 174 T CB 1.383 70.238 68.868 -0.021 0.000 0.979 174 T HN 0.759 nan 8.240 nan 0.000 0.446 175 D N 2.498 122.928 120.400 0.050 0.000 2.342 175 D HA 0.038 4.678 4.640 0.000 0.000 0.260 175 D C -0.921 175.462 176.300 0.139 0.000 1.278 175 D CA -0.043 53.994 54.000 0.063 0.000 0.910 175 D CB 0.213 41.033 40.800 0.033 0.000 1.079 175 D HN 0.309 nan 8.370 nan 0.000 0.496 176 F N 7.025 126.939 119.950 -0.060 0.000 2.438 176 F HA 0.329 4.856 4.527 0.000 0.000 0.315 176 F C -2.260 173.521 175.800 -0.032 0.000 1.258 176 F CA -2.255 55.718 58.000 -0.045 0.000 1.180 176 F CB 0.887 39.832 39.000 -0.091 0.000 1.412 176 F HN 0.195 nan 8.300 nan 0.000 0.544 177 P HA 0.130 nan 4.420 nan 0.000 0.278 177 P C -0.523 176.690 177.300 -0.146 0.000 1.258 177 P CA 0.008 63.050 63.100 -0.098 0.000 0.811 177 P CB 0.832 32.502 31.700 -0.051 0.000 1.063 178 N N -1.617 117.041 118.700 -0.069 0.000 2.725 178 N HA -0.229 4.511 4.740 0.000 0.000 0.249 178 N C -0.626 174.852 175.510 -0.052 0.000 1.103 178 N CA 0.788 53.810 53.050 -0.045 0.000 0.707 178 N CB -2.062 36.388 38.487 -0.061 0.000 1.043 178 N HN 0.498 nan 8.380 nan 0.000 0.553 179 F N 1.463 121.340 119.950 -0.122 0.000 2.421 179 F HA 0.338 4.865 4.527 0.000 0.000 0.337 179 F C 0.388 176.337 175.800 0.247 0.000 1.105 179 F CA -0.951 57.040 58.000 -0.016 0.000 1.049 179 F CB 1.004 39.973 39.000 -0.052 0.000 1.139 179 F HN -0.097 nan 8.300 nan 0.000 0.479 180 D N 8.369 128.520 120.400 -0.415 0.000 2.359 180 D HA 0.303 4.943 4.640 0.000 0.000 0.230 180 D C -1.683 174.674 176.300 0.096 0.000 1.118 180 D CA -2.468 51.503 54.000 -0.049 0.000 0.844 180 D CB 1.529 42.262 40.800 -0.112 0.000 1.059 180 D HN 0.217 nan 8.370 nan 0.000 0.493 181 P HA -0.135 nan 4.420 nan 0.000 0.216 181 P C 1.418 178.906 177.300 0.313 0.000 1.150 181 P CA 1.064 64.372 63.100 0.348 0.000 0.837 181 P CB 0.121 31.765 31.700 -0.094 0.000 0.786 182 G N 0.719 109.750 108.800 0.384 0.000 2.462 182 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 182 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 182 G C 1.673 176.614 174.900 0.069 0.000 1.121 182 G CA 1.140 46.341 45.100 0.168 0.000 0.758 182 G HN 0.483 nan 8.290 nan 0.000 0.559 183 S N -0.372 115.365 115.700 0.062 0.000 2.584 183 S HA 0.150 4.620 4.470 0.000 0.000 0.240 183 S C 1.530 176.188 174.600 0.096 0.000 0.975 183 S CA 0.532 58.748 58.200 0.026 0.000 0.949 183 S CB -0.169 62.977 63.200 -0.091 0.000 0.761 183 S HN 0.277 nan 8.310 nan 0.000 0.536 184 L N 0.223 121.513 121.223 0.111 0.000 3.069 184 L HA 0.496 4.836 4.340 0.000 0.000 0.271 184 L C -0.393 176.513 176.870 0.060 0.000 1.201 184 L CA -0.138 54.771 54.840 0.115 0.000 1.015 184 L CB 0.477 42.592 42.059 0.092 0.000 1.371 184 L HN 0.233 nan 8.230 nan 0.000 0.574 185 L N 1.825 123.068 121.223 0.033 0.000 2.295 185 L HA 0.453 4.793 4.340 0.000 0.000 0.285 185 L C -1.695 175.175 176.870 0.001 0.000 1.035 185 L CA -1.810 53.026 54.840 -0.006 0.000 0.806 185 L CB 1.318 43.336 42.059 -0.068 0.000 1.214 185 L HN -0.129 nan 8.230 nan 0.000 0.426 186 P HA -0.005 nan 4.420 nan 0.000 0.281 186 P C -0.381 176.916 177.300 -0.006 0.000 1.274 186 P CA -0.190 62.918 63.100 0.014 0.000 0.794 186 P CB 0.922 32.635 31.700 0.021 0.000 1.201 187 N N -1.842 116.857 118.700 -0.002 0.000 2.250 187 N HA 0.095 4.835 4.740 0.000 0.000 0.190 187 N C -0.370 175.131 175.510 -0.015 0.000 1.116 187 N CA 0.294 53.337 53.050 -0.011 0.000 0.881 187 N CB 0.483 38.967 38.487 -0.005 0.000 1.006 187 N HN 0.111 nan 8.380 nan 0.000 0.491 188 V N 2.033 121.940 119.914 -0.012 0.000 2.435 188 V HA 0.377 4.497 4.120 0.000 0.000 0.290 188 V C 0.700 176.782 176.094 -0.019 0.000 1.030 188 V CA -0.433 61.856 62.300 -0.018 0.000 0.881 188 V CB 2.101 33.911 31.823 -0.020 0.000 0.983 188 V HN -0.010 nan 8.190 nan 0.000 0.445 189 L N 2.281 123.496 121.223 -0.013 0.000 3.218 189 L HA 0.391 4.731 4.340 0.000 0.000 0.279 189 L C -0.223 176.668 176.870 0.034 0.000 1.287 189 L CA -0.361 54.485 54.840 0.009 0.000 1.024 189 L CB 0.170 42.236 42.059 0.012 0.000 1.409 189 L HN 0.608 nan 8.230 nan 0.000 0.580 190 D N 1.214 121.577 120.400 -0.061 0.000 2.400 190 D HA 0.250 4.890 4.640 0.000 0.000 0.238 190 D C -0.429 175.752 176.300 -0.198 0.000 1.157 190 D CA 0.900 54.794 54.000 -0.176 0.000 0.889 190 D CB 0.548 41.179 40.800 -0.283 0.000 1.199 190 D HN 0.185 nan 8.370 nan 0.000 0.436 191 Y N -1.675 118.497 120.300 -0.213 0.000 2.655 191 Y HA 0.648 5.198 4.550 0.000 0.000 0.336 191 Y C -1.798 173.982 175.900 -0.201 0.000 1.154 191 Y CA -1.559 56.408 58.100 -0.223 0.000 1.055 191 Y CB 0.968 39.381 38.460 -0.078 0.000 1.295 191 Y HN 0.291 nan 8.280 nan 0.000 0.465 192 W N 1.083 122.646 121.300 0.438 0.000 2.666 192 W HA 0.607 5.267 4.660 0.000 0.000 0.334 192 W C -0.918 175.863 176.519 0.437 0.000 1.051 192 W CA -0.760 56.803 57.345 0.364 0.000 1.224 192 W CB 2.402 32.009 29.460 0.246 0.000 1.405 192 W HN 0.734 nan 8.180 nan 0.000 0.513 193 T N 3.684 118.620 114.554 0.637 0.000 2.971 193 T HA 0.620 4.970 4.350 0.000 0.000 0.304 193 T C -1.484 173.480 174.700 0.441 0.000 1.038 193 T CA -0.193 62.161 62.100 0.422 0.000 1.007 193 T CB 0.897 69.895 68.868 0.216 0.000 1.055 193 T HN 0.295 nan 8.240 nan 0.000 0.451 194 Y N 2.574 123.019 120.300 0.242 0.000 2.644 194 Y HA 0.853 5.403 4.550 0.000 0.000 0.338 194 Y C -3.151 172.887 175.900 0.230 0.000 1.119 194 Y CA -3.031 55.192 58.100 0.205 0.000 1.060 194 Y CB 0.778 39.345 38.460 0.178 0.000 1.294 194 Y HN 0.323 nan 8.280 nan 0.000 0.472 195 P HA 0.377 nan 4.420 nan 0.000 0.288 195 P C -0.468 176.942 177.300 0.183 0.000 1.363 195 P CA 0.357 63.519 63.100 0.103 0.000 0.837 195 P CB 1.457 33.237 31.700 0.134 0.000 0.981 196 G N 2.400 111.283 108.800 0.137 0.000 3.234 196 G HA2 0.691 4.651 3.960 0.000 0.000 0.159 196 G HA3 0.691 4.651 3.960 0.000 0.000 0.159 196 G C -0.559 174.521 174.900 0.301 0.000 1.175 196 G CA -0.373 44.922 45.100 0.326 0.000 0.900 196 G HN 0.596 nan 8.290 nan 0.000 0.621 197 S N -1.809 114.153 115.700 0.436 0.000 2.776 197 S HA 0.672 5.143 4.470 0.000 0.000 0.292 197 S C -0.728 174.111 174.600 0.398 0.000 1.187 197 S CA -0.776 57.596 58.200 0.287 0.000 0.834 197 S CB 0.652 63.960 63.200 0.180 0.000 1.199 197 S HN 0.530 nan 8.310 nan 0.000 0.514 198 L N 1.273 122.628 121.223 0.220 0.000 2.453 198 L HA 0.404 4.744 4.340 0.000 0.000 0.261 198 L C 1.308 178.328 176.870 0.249 0.000 1.179 198 L CA -0.213 54.770 54.840 0.237 0.000 0.813 198 L CB 0.736 42.851 42.059 0.093 0.000 1.110 198 L HN 1.036 nan 8.230 nan 0.000 0.466 199 T N -3.178 111.571 114.554 0.325 0.000 3.251 199 T HA 0.211 4.561 4.350 0.000 0.000 0.259 199 T C 0.162 175.022 174.700 0.268 0.000 0.998 199 T CA -0.234 62.054 62.100 0.313 0.000 0.905 199 T CB -0.611 68.483 68.868 0.377 0.000 1.067 199 T HN 0.763 nan 8.240 nan 0.000 0.569 200 T N -1.850 112.665 114.554 -0.066 0.000 2.889 200 T HA 0.560 4.910 4.350 0.000 0.000 0.315 200 T C -3.516 170.548 174.700 -1.060 0.000 1.291 200 T CA -2.000 59.688 62.100 -0.686 0.000 1.028 200 T CB 1.514 70.082 68.868 -0.500 0.000 1.235 200 T HN -0.256 nan 8.240 nan 0.000 0.491 201 P HA 0.130 nan 4.420 nan 0.000 0.265 201 P C -1.479 175.120 177.300 -1.169 0.000 1.187 201 P CA -1.016 60.888 63.100 -1.994 0.000 0.766 201 P CB 0.198 29.926 31.700 -3.286 0.000 0.820 202 P HA -0.043 nan 4.420 nan 0.000 0.239 202 P C 0.400 177.472 177.300 -0.380 0.000 1.184 202 P CA 0.682 63.458 63.100 -0.540 0.000 0.760 202 P CB -0.058 31.541 31.700 -0.168 0.000 0.884 203 L N -3.522 117.467 121.223 -0.391 0.000 4.429 203 L HA -0.201 4.139 4.340 0.000 0.000 0.422 203 L C 0.361 177.197 176.870 -0.057 0.000 1.149 203 L CA -0.079 54.651 54.840 -0.184 0.000 0.972 203 L CB -2.414 39.560 42.059 -0.142 0.000 2.059 203 L HN 0.053 nan 8.230 nan 0.000 0.870 204 L N 1.286 122.466 121.223 -0.070 0.000 2.615 204 L HA -0.099 4.241 4.340 0.000 0.000 0.284 204 L C 1.303 178.177 176.870 0.005 0.000 1.237 204 L CA 0.820 55.638 54.840 -0.037 0.000 0.905 204 L CB 0.016 42.033 42.059 -0.071 0.000 1.149 204 L HN 0.146 nan 8.230 nan 0.000 0.499 205 E N 2.258 122.468 120.200 0.018 0.000 2.110 205 E HA 0.059 4.409 4.350 0.000 0.000 0.300 205 E C 0.094 176.709 176.600 0.024 0.000 1.278 205 E CA -0.028 56.402 56.400 0.049 0.000 1.365 205 E CB 0.113 29.848 29.700 0.058 0.000 1.283 205 E HN 0.640 nan 8.360 nan 0.000 0.490 206 S N -0.858 114.846 115.700 0.007 0.000 3.021 206 S HA 0.198 4.668 4.470 0.000 0.000 0.252 206 S C 0.020 174.609 174.600 -0.018 0.000 0.996 206 S CA -0.538 57.653 58.200 -0.016 0.000 1.084 206 S CB 0.334 63.496 63.200 -0.065 0.000 1.021 206 S HN 0.039 nan 8.310 nan 0.000 0.566 207 V N 1.803 121.695 119.914 -0.037 0.000 2.547 207 V HA 0.579 4.699 4.120 0.000 0.000 0.299 207 V C 0.019 175.959 176.094 -0.257 0.000 1.040 207 V CA -0.342 61.845 62.300 -0.189 0.000 0.913 207 V CB 1.757 33.374 31.823 -0.343 0.000 0.992 207 V HN 0.437 nan 8.190 nan 0.000 0.449 208 T N 3.535 117.866 114.554 -0.372 0.000 2.771 208 T HA 0.393 4.743 4.350 0.000 0.000 0.281 208 T C -0.875 173.482 174.700 -0.571 0.000 0.982 208 T CA -0.087 61.806 62.100 -0.344 0.000 0.978 208 T CB 0.483 69.172 68.868 -0.298 0.000 0.930 208 T HN 0.569 nan 8.240 nan 0.000 0.447 209 W N 3.601 124.642 121.300 -0.431 0.000 2.361 209 W HA 0.594 5.254 4.660 0.000 0.000 0.309 209 W C -0.298 176.055 176.519 -0.276 0.000 1.122 209 W CA -0.772 56.315 57.345 -0.430 0.000 1.208 209 W CB 0.575 29.580 29.460 -0.758 0.000 1.246 209 W HN 0.457 nan 8.180 nan 0.000 0.490 210 I N 5.611 126.137 120.570 -0.073 0.000 2.464 210 I HA 0.181 4.351 4.170 0.000 0.000 0.277 210 I C -0.274 175.865 176.117 0.036 0.000 1.040 210 I CA -0.970 60.251 61.300 -0.133 0.000 1.153 210 I CB 0.596 38.348 38.000 -0.413 0.000 1.274 210 I HN 0.119 nan 8.210 nan 0.000 0.469 211 V N 6.513 126.552 119.914 0.209 0.000 2.350 211 V HA 0.533 4.653 4.120 0.000 0.000 0.276 211 V C -0.079 176.180 176.094 0.275 0.000 1.028 211 V CA -0.579 61.815 62.300 0.157 0.000 0.860 211 V CB 1.128 32.997 31.823 0.076 0.000 0.990 211 V HN 0.523 nan 8.190 nan 0.000 0.453 212 L N 5.847 127.126 121.223 0.093 0.000 2.410 212 L HA 0.343 4.683 4.340 0.000 0.000 0.273 212 L C 1.577 178.506 176.870 0.097 0.000 1.144 212 L CA -0.162 54.715 54.840 0.062 0.000 0.863 212 L CB 0.321 42.385 42.059 0.007 0.000 1.140 212 L HN 0.742 nan 8.230 nan 0.000 0.463 213 K N 1.551 121.836 120.400 -0.191 0.000 2.097 213 K HA -0.071 4.249 4.320 0.000 0.000 0.206 213 K C 0.103 176.758 176.600 0.091 0.000 1.049 213 K CA 0.893 56.992 56.287 -0.314 0.000 0.933 213 K CB 0.060 32.048 32.500 -0.853 0.000 0.717 213 K HN 0.556 nan 8.250 nan 0.000 0.442 214 E N 2.512 122.733 120.200 0.034 0.000 2.129 214 E HA 0.129 4.479 4.350 0.000 0.000 0.283 214 E C -2.289 174.383 176.600 0.121 0.000 1.080 214 E CA -2.009 54.436 56.400 0.075 0.000 0.867 214 E CB 0.760 30.475 29.700 0.024 0.000 1.056 214 E HN 0.171 nan 8.360 nan 0.000 0.404 215 P HA 0.283 nan 4.420 nan 0.000 0.286 215 P C 0.196 177.573 177.300 0.128 0.000 1.261 215 P CA -0.499 62.696 63.100 0.158 0.000 0.821 215 P CB 1.119 32.898 31.700 0.131 0.000 1.013 216 I N -1.326 119.320 120.570 0.127 0.000 2.918 216 I HA 0.602 4.772 4.170 0.000 0.000 0.316 216 I C 0.176 176.375 176.117 0.137 0.000 1.001 216 I CA -0.779 60.592 61.300 0.119 0.000 1.142 216 I CB 1.571 39.642 38.000 0.117 0.000 1.356 216 I HN 0.207 nan 8.210 nan 0.000 0.524 217 S N 1.689 117.462 115.700 0.122 0.000 2.722 217 S HA 0.770 5.241 4.470 0.000 0.000 0.292 217 S C -0.858 173.815 174.600 0.121 0.000 1.135 217 S CA -0.561 57.711 58.200 0.120 0.000 1.003 217 S CB 1.777 65.034 63.200 0.095 0.000 1.067 217 S HN 0.665 nan 8.310 nan 0.000 0.546 218 V N 2.148 122.129 119.914 0.111 0.000 2.924 218 V HA 0.592 4.712 4.120 0.000 0.000 0.300 218 V C -0.854 175.289 176.094 0.082 0.000 1.227 218 V CA -0.493 61.870 62.300 0.106 0.000 0.954 218 V CB 2.141 34.045 31.823 0.135 0.000 1.055 218 V HN 1.064 nan 8.190 nan 0.000 0.429 219 S N 3.834 119.572 115.700 0.063 0.000 2.489 219 S HA 0.251 4.721 4.470 0.000 0.000 0.277 219 S C 1.408 176.035 174.600 0.044 0.000 1.230 219 S CA 0.500 58.728 58.200 0.046 0.000 1.053 219 S CB 1.392 64.611 63.200 0.031 0.000 0.955 219 S HN 1.426 nan 8.310 nan 0.000 0.488 220 S N 2.910 118.635 115.700 0.042 0.000 2.421 220 S HA -0.306 4.164 4.470 0.000 0.000 0.239 220 S C 1.674 176.291 174.600 0.029 0.000 1.054 220 S CA 2.176 60.401 58.200 0.041 0.000 1.035 220 S CB -0.592 62.627 63.200 0.032 0.000 0.840 220 S HN 0.865 nan 8.310 nan 0.000 0.475 221 Q N 0.351 120.160 119.800 0.015 0.000 2.226 221 Q HA -0.039 4.301 4.340 0.000 0.000 0.204 221 Q C 2.372 178.360 176.000 -0.021 0.000 0.975 221 Q CA 1.525 57.326 55.803 -0.003 0.000 0.866 221 Q CB -0.175 28.558 28.738 -0.008 0.000 0.915 221 Q HN 0.700 nan 8.270 nan 0.000 0.440 222 Q N -0.848 118.947 119.800 -0.009 0.000 2.137 222 Q HA 0.003 4.343 4.340 0.000 0.000 0.198 222 Q C 1.786 177.784 176.000 -0.002 0.000 0.960 222 Q CA 0.712 56.489 55.803 -0.042 0.000 0.847 222 Q CB 0.041 28.773 28.738 -0.010 0.000 0.915 222 Q HN 0.367 nan 8.270 nan 0.000 0.448 223 M N 0.579 120.236 119.600 0.094 0.000 2.213 223 M HA -0.129 4.351 4.480 0.000 0.000 0.263 223 M C 2.107 178.451 176.300 0.074 0.000 1.062 223 M CA 1.379 56.779 55.300 0.167 0.000 1.105 223 M CB -0.871 31.801 32.600 0.120 0.000 1.385 223 M HN 0.250 nan 8.290 nan 0.000 0.417 224 L N -0.738 120.495 121.223 0.018 0.000 2.079 224 L HA -0.243 4.097 4.340 0.000 0.000 0.210 224 L C 2.689 179.516 176.870 -0.071 0.000 1.081 224 L CA 1.032 55.867 54.840 -0.007 0.000 0.752 224 L CB -0.855 41.196 42.059 -0.013 0.000 0.896 224 L HN 0.228 nan 8.230 nan 0.000 0.433 225 K N 0.398 120.709 120.400 -0.147 0.000 1.991 225 K HA -0.181 4.139 4.320 0.000 0.000 0.212 225 K C 2.077 178.457 176.600 -0.365 0.000 1.049 225 K CA 1.736 57.859 56.287 -0.272 0.000 0.932 225 K CB -0.649 31.617 32.500 -0.390 0.000 0.717 225 K HN 0.077 nan 8.250 nan 0.000 0.441 226 F N 1.108 120.738 119.950 -0.532 0.000 2.167 226 F HA -0.274 4.253 4.527 0.000 0.000 0.301 226 F C 2.380 177.691 175.800 -0.814 0.000 1.066 226 F CA 1.674 59.064 58.000 -1.017 0.000 1.285 226 F CB -0.263 37.825 39.000 -1.520 0.000 1.032 226 F HN 0.100 nan 8.300 nan 0.000 0.495 227 R N -0.526 119.861 120.500 -0.188 0.000 2.153 227 R HA -0.052 4.288 4.340 0.000 0.000 0.218 227 R C 2.307 178.621 176.300 0.022 0.000 1.072 227 R CA 1.384 57.531 56.100 0.078 0.000 0.990 227 R CB -1.104 29.274 30.300 0.131 0.000 0.889 227 R HN 0.412 nan 8.270 nan 0.000 0.452 228 T N -0.560 113.953 114.554 -0.069 0.000 2.737 228 T HA -0.130 4.220 4.350 0.000 0.000 0.269 228 T C 1.019 175.687 174.700 -0.052 0.000 1.040 228 T CA 0.631 62.692 62.100 -0.066 0.000 1.142 228 T CB -0.505 68.294 68.868 -0.115 0.000 0.861 228 T HN 0.057 nan 8.240 nan 0.000 0.456 229 L N 1.992 123.173 121.223 -0.070 0.000 2.558 229 L HA 0.047 4.387 4.340 0.000 0.000 0.301 229 L C 0.926 177.790 176.870 -0.009 0.000 1.267 229 L CA 0.208 55.030 54.840 -0.030 0.000 0.854 229 L CB -0.011 42.080 42.059 0.054 0.000 1.103 229 L HN 0.383 nan 8.230 nan 0.000 0.522 230 N N 0.564 119.260 118.700 -0.007 0.000 2.362 230 N HA 0.196 4.936 4.740 0.000 0.000 0.298 230 N C 0.302 175.834 175.510 0.037 0.000 1.048 230 N CA -0.431 52.629 53.050 0.017 0.000 0.858 230 N CB 1.421 39.929 38.487 0.036 0.000 1.218 230 N HN 0.343 nan 8.380 nan 0.000 0.488 231 F N 1.465 121.450 119.950 0.060 0.000 2.149 231 F HA 0.117 4.644 4.527 0.000 0.000 0.294 231 F C 1.499 177.279 175.800 -0.033 0.000 1.095 231 F CA 0.580 58.586 58.000 0.010 0.000 1.276 231 F CB -0.303 38.696 39.000 -0.002 0.000 1.023 231 F HN 0.463 nan 8.300 nan 0.000 0.480 232 N N -0.876 117.944 118.700 0.200 0.000 2.294 232 N HA 0.431 5.171 4.740 0.000 0.000 0.275 232 N C -0.692 174.859 175.510 0.068 0.000 1.291 232 N CA -0.042 53.064 53.050 0.093 0.000 0.933 232 N CB 0.240 38.772 38.487 0.074 0.000 1.096 232 N HN 0.060 nan 8.380 nan 0.000 0.525 233 A N -0.095 122.752 122.820 0.045 0.000 2.386 233 A HA 0.196 4.516 4.320 0.000 0.000 0.311 233 A C -0.468 177.132 177.584 0.027 0.000 1.068 233 A CA -0.555 51.504 52.037 0.035 0.000 0.743 233 A CB 1.121 20.140 19.000 0.032 0.000 1.258 233 A HN 0.569 nan 8.150 nan 0.000 0.429 234 E N 0.604 120.817 120.200 0.021 0.000 3.208 234 E HA -0.046 4.304 4.350 0.000 0.000 0.219 234 E C 1.204 177.813 176.600 0.015 0.000 1.080 234 E CA 1.896 58.305 56.400 0.015 0.000 0.900 234 E CB -0.520 29.186 29.700 0.010 0.000 0.974 234 E HN 1.381 nan 8.360 nan 0.000 0.516 235 G N 2.826 111.636 108.800 0.017 0.000 2.624 235 G HA2 -0.164 3.797 3.960 0.000 0.000 0.190 235 G HA3 -0.164 3.797 3.960 0.000 0.000 0.190 235 G C 0.362 175.273 174.900 0.018 0.000 1.008 235 G CA -0.385 44.724 45.100 0.016 0.000 0.731 235 G HN 0.358 nan 8.290 nan 0.000 0.478 236 E N 1.034 121.248 120.200 0.022 0.000 2.605 236 E HA 0.385 4.735 4.350 0.000 0.000 0.255 236 E C -2.408 174.208 176.600 0.027 0.000 1.369 236 E CA -1.129 55.285 56.400 0.024 0.000 1.017 236 E CB -0.093 29.623 29.700 0.027 0.000 1.086 236 E HN 0.129 nan 8.360 nan 0.000 0.605 237 P HA 0.090 nan 4.420 nan 0.000 0.284 237 P C -0.438 176.888 177.300 0.044 0.000 1.343 237 P CA -0.062 63.057 63.100 0.032 0.000 0.826 237 P CB 0.244 31.961 31.700 0.029 0.000 0.956 238 E N 3.883 124.110 120.200 0.044 0.000 3.197 238 E HA -0.120 4.230 4.350 0.000 0.000 0.251 238 E C -0.919 175.729 176.600 0.080 0.000 0.912 238 E CA 0.682 57.116 56.400 0.057 0.000 0.960 238 E CB 0.218 29.944 29.700 0.044 0.000 0.897 238 E HN 0.406 nan 8.360 nan 0.000 0.550 239 L N 7.293 128.586 121.223 0.118 0.000 2.406 239 L HA 0.322 4.662 4.340 0.000 0.000 0.270 239 L C -0.638 176.377 176.870 0.243 0.000 0.982 239 L CA -0.740 54.207 54.840 0.178 0.000 0.843 239 L CB 1.125 43.298 42.059 0.189 0.000 1.225 239 L HN 0.566 nan 8.230 nan 0.000 0.412 240 L N 4.686 126.026 121.223 0.195 0.000 2.453 240 L HA 0.170 4.510 4.340 0.000 0.000 0.272 240 L C 0.721 177.646 176.870 0.091 0.000 1.182 240 L CA 0.414 55.332 54.840 0.130 0.000 0.858 240 L CB 0.968 43.094 42.059 0.112 0.000 1.120 240 L HN 0.684 nan 8.230 nan 0.000 0.474 241 M N 3.709 123.147 119.600 -0.269 0.000 3.422 241 M HA 0.057 4.537 4.480 0.000 0.000 0.248 241 M C 0.152 176.420 176.300 -0.054 0.000 1.433 241 M CA -0.426 54.318 55.300 -0.927 0.000 1.592 241 M CB 0.223 32.331 32.600 -0.819 0.000 1.078 241 M HN 0.584 nan 8.290 nan 0.000 0.578 242 L N 1.925 123.208 121.223 0.101 0.000 2.102 242 L HA 0.321 4.661 4.340 0.000 0.000 0.202 242 L C 0.966 177.915 176.870 0.131 0.000 1.076 242 L CA 0.947 55.932 54.840 0.243 0.000 0.761 242 L CB -0.464 41.718 42.059 0.205 0.000 0.921 242 L HN 0.583 nan 8.230 nan 0.000 0.444 243 A N -0.121 122.720 122.820 0.036 0.000 2.365 243 A HA 0.683 5.003 4.320 0.000 0.000 0.318 243 A C -0.275 177.092 177.584 -0.363 0.000 1.091 243 A CA -0.152 51.820 52.037 -0.109 0.000 0.763 243 A CB 0.567 19.532 19.000 -0.058 0.000 1.248 243 A HN 0.488 nan 8.150 nan 0.000 0.442 244 N N 0.826 119.098 118.700 -0.712 0.000 2.600 244 N HA 0.122 4.862 4.740 0.000 0.000 0.246 244 N C -0.938 174.052 175.510 -0.868 0.000 1.454 244 N CA -0.615 51.486 53.050 -1.582 0.000 1.120 244 N CB 0.371 38.204 38.487 -1.091 0.000 1.478 244 N HN 0.782 nan 8.380 nan 0.000 0.541 245 W N 0.488 121.534 121.300 -0.423 0.000 2.819 245 W HA 0.578 5.238 4.660 0.000 0.000 0.337 245 W C -1.045 175.559 176.519 0.142 0.000 1.077 245 W CA -0.999 56.375 57.345 0.049 0.000 1.226 245 W CB 0.904 30.379 29.460 0.025 0.000 1.419 245 W HN -0.064 nan 8.180 nan 0.000 0.502 246 R N 4.328 125.110 120.500 0.471 0.000 2.297 246 R HA 0.353 4.693 4.340 0.000 0.000 0.308 246 R C -2.004 174.475 176.300 0.298 0.000 1.029 246 R CA -1.451 54.777 56.100 0.212 0.000 0.929 246 R CB 1.310 31.761 30.300 0.251 0.000 1.046 246 R HN 0.186 nan 8.270 nan 0.000 0.461 247 P HA 0.034 nan 4.420 nan 0.000 0.272 247 P C -0.942 176.412 177.300 0.090 0.000 1.240 247 P CA -0.246 63.006 63.100 0.252 0.000 0.791 247 P CB 0.642 32.397 31.700 0.093 0.000 0.978 248 A N 1.950 124.798 122.820 0.046 0.000 2.445 248 A HA 0.173 4.493 4.320 0.000 0.000 0.242 248 A C 0.544 178.097 177.584 -0.051 0.000 1.075 248 A CA 0.041 52.043 52.037 -0.059 0.000 0.777 248 A CB -0.266 18.685 19.000 -0.082 0.000 1.013 248 A HN 0.482 nan 8.150 nan 0.000 0.493 249 Q N 0.501 120.257 119.800 -0.074 0.000 2.333 249 Q HA 0.466 4.806 4.340 0.000 0.000 0.266 249 Q C -2.562 173.406 176.000 -0.053 0.000 1.053 249 Q CA -2.013 53.764 55.803 -0.043 0.000 0.890 249 Q CB -0.102 28.627 28.738 -0.014 0.000 1.337 249 Q HN 0.461 nan 8.270 nan 0.000 0.474 250 P HA 0.018 nan 4.420 nan 0.000 0.271 250 P C 0.385 177.666 177.300 -0.033 0.000 1.220 250 P CA -0.061 63.021 63.100 -0.030 0.000 0.768 250 P CB 0.454 32.148 31.700 -0.011 0.000 0.848 251 L N 3.417 124.608 121.223 -0.053 0.000 2.291 251 L HA -0.067 4.273 4.340 0.000 0.000 0.214 251 L C 0.935 177.803 176.870 -0.004 0.000 1.120 251 L CA 1.581 56.388 54.840 -0.055 0.000 0.799 251 L CB -0.855 41.154 42.059 -0.084 0.000 0.925 251 L HN 0.288 nan 8.230 nan 0.000 0.446 252 K N -0.744 119.655 120.400 -0.002 0.000 1.957 252 K HA -0.301 4.019 4.320 0.000 0.000 0.155 252 K C 0.686 177.297 176.600 0.018 0.000 1.342 252 K CA 1.993 58.288 56.287 0.013 0.000 0.382 252 K CB -1.539 30.978 32.500 0.029 0.000 0.664 252 K HN 0.319 nan 8.250 nan 0.000 0.799 253 N N 1.931 120.649 118.700 0.031 0.000 2.295 253 N HA 0.072 4.812 4.740 0.000 0.000 0.221 253 N C -0.296 175.243 175.510 0.048 0.000 1.129 253 N CA 0.222 53.292 53.050 0.034 0.000 0.836 253 N CB 0.152 38.659 38.487 0.034 0.000 1.040 253 N HN 0.197 nan 8.380 nan 0.000 0.494 254 R N 0.237 120.770 120.500 0.055 0.000 2.553 254 R HA 0.502 4.842 4.340 0.000 0.000 0.263 254 R C 0.038 176.379 176.300 0.067 0.000 1.066 254 R CA -0.462 55.687 56.100 0.083 0.000 1.135 254 R CB 1.079 31.453 30.300 0.123 0.000 1.148 254 R HN 0.155 nan 8.270 nan 0.000 0.558 255 C N -1.207 118.152 119.300 0.099 0.000 2.516 255 C HA 0.505 4.965 4.460 0.000 0.000 0.338 255 C C -0.196 174.878 174.990 0.139 0.000 1.132 255 C CA -1.138 57.933 59.018 0.089 0.000 1.310 255 C CB 0.282 28.072 27.740 0.083 0.000 1.898 255 C HN 0.486 nan 8.230 nan 0.000 0.452 256 V N 4.876 124.857 119.914 0.111 0.000 2.508 256 V HA 0.329 4.449 4.120 0.000 0.000 0.281 256 V C 0.793 177.026 176.094 0.232 0.000 1.041 256 V CA 0.332 62.744 62.300 0.186 0.000 1.016 256 V CB 0.096 31.962 31.823 0.070 0.000 0.984 256 V HN 0.929 nan 8.190 nan 0.000 0.478 257 R N 2.599 123.280 120.500 0.300 0.000 2.549 257 R HA 0.734 5.074 4.340 0.000 0.000 0.267 257 R C 0.264 176.772 176.300 0.347 0.000 1.045 257 R CA -0.349 55.917 56.100 0.278 0.000 1.115 257 R CB 1.513 31.967 30.300 0.258 0.000 1.121 257 R HN 0.876 nan 8.270 nan 0.000 0.543 258 G N 0.701 109.640 108.800 0.232 0.000 2.591 258 G HA2 0.593 4.553 3.960 0.000 0.000 0.306 258 G HA3 0.593 4.553 3.960 0.000 0.000 0.306 258 G C -1.893 172.988 174.900 -0.032 0.000 1.334 258 G CA -0.367 44.799 45.100 0.110 0.000 0.981 258 G HN 0.412 nan 8.290 nan 0.000 0.491 259 F N 3.009 122.659 119.950 -0.500 0.000 2.573 259 F HA 0.521 5.048 4.527 0.000 0.000 0.316 259 F C -2.140 173.341 175.800 -0.533 0.000 1.148 259 F CA -2.012 55.654 58.000 -0.556 0.000 0.940 259 F CB 3.226 41.687 39.000 -0.898 0.000 1.214 259 F HN 0.306 nan 8.300 nan 0.000 0.448 260 P HA -0.121 nan 4.420 nan 0.000 0.215 260 P C -0.887 176.126 177.300 -0.480 0.000 1.153 260 P CA 1.736 64.286 63.100 -0.917 0.000 0.853 260 P CB 0.122 31.462 31.700 -0.601 0.000 0.788 261 K N 0.000 120.226 120.400 -0.290 0.000 2.780 261 K HA 0.000 4.320 4.320 0.000 0.000 0.191 261 K CA 0.000 56.201 56.287 -0.143 0.000 0.838 261 K CB 0.000 32.436 32.500 -0.107 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543