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 1eoh_1_G DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYISLIYTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE AAYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.081 177.300 -0.364 0.000 1.155 1 P CA 0.000 62.656 63.100 -0.740 0.000 0.800 1 P CB 0.000 31.355 31.700 -0.575 0.000 0.726 2 P HA 0.289 nan 4.420 nan 0.000 0.274 2 P C -1.241 175.797 177.300 -0.436 0.000 1.246 2 P CA -0.111 62.766 63.100 -0.372 0.000 0.795 2 P CB 0.541 32.143 31.700 -0.163 0.000 1.006 3 Y N -0.803 119.483 120.300 -0.023 0.000 2.360 3 Y HA 0.475 5.025 4.550 0.000 0.000 0.337 3 Y C 0.726 176.541 175.900 -0.141 0.000 1.039 3 Y CA -0.331 57.674 58.100 -0.158 0.000 1.109 3 Y CB 1.702 40.197 38.460 0.058 0.000 1.201 3 Y HN 0.177 nan 8.280 nan 0.000 0.458 4 T N 2.909 117.312 114.554 -0.251 0.000 2.928 4 T HA 0.438 4.788 4.350 0.000 0.000 0.296 4 T C -1.258 173.330 174.700 -0.187 0.000 1.000 4 T CA -0.715 61.325 62.100 -0.101 0.000 0.989 4 T CB 1.207 70.015 68.868 -0.101 0.000 1.005 4 T HN 0.535 nan 8.240 nan 0.000 0.442 5 V N 3.518 123.507 119.914 0.125 0.000 2.384 5 V HA 0.794 4.914 4.120 0.000 0.000 0.287 5 V C -0.820 175.381 176.094 0.178 0.000 1.020 5 V CA -0.478 61.955 62.300 0.222 0.000 0.850 5 V CB 1.229 33.218 31.823 0.277 0.000 0.987 5 V HN 0.653 nan 8.190 nan 0.000 0.436 6 V N 8.220 128.220 119.914 0.144 0.000 2.347 6 V HA 0.629 4.749 4.120 0.000 0.000 0.280 6 V C -0.501 175.686 176.094 0.156 0.000 1.021 6 V CA -0.251 62.121 62.300 0.120 0.000 0.847 6 V CB 0.738 32.615 31.823 0.090 0.000 0.990 6 V HN 0.974 nan 8.190 nan 0.000 0.444 7 Y N 4.357 124.603 120.300 -0.090 0.000 2.788 7 Y HA 0.615 5.165 4.550 0.000 0.000 0.335 7 Y C -0.834 174.913 175.900 -0.256 0.000 1.287 7 Y CA -1.890 56.077 58.100 -0.222 0.000 1.068 7 Y CB 1.388 39.825 38.460 -0.038 0.000 1.340 7 Y HN 0.462 nan 8.280 nan 0.000 0.449 8 F N 3.671 123.250 119.950 -0.618 0.000 2.399 8 F HA 0.366 4.893 4.527 0.000 0.000 0.313 8 F C -1.630 174.025 175.800 -0.241 0.000 1.202 8 F CA -1.792 55.919 58.000 -0.482 0.000 1.192 8 F CB 0.087 38.664 39.000 -0.704 0.000 1.256 8 F HN 0.177 nan 8.300 nan 0.000 0.558 9 P HA 0.129 nan 4.420 nan 0.000 0.220 9 P C -0.914 176.427 177.300 0.068 0.000 1.806 9 P CA 0.329 63.481 63.100 0.087 0.000 0.976 9 P CB -0.147 31.593 31.700 0.067 0.000 1.952 10 V N -1.348 118.629 119.914 0.105 0.000 3.182 10 V HA 0.487 4.607 4.120 0.000 0.000 0.308 10 V C 1.192 177.438 176.094 0.254 0.000 1.240 10 V CA -1.120 61.249 62.300 0.115 0.000 1.063 10 V CB 2.333 34.193 31.823 0.062 0.000 1.076 10 V HN -0.086 nan 8.190 nan 0.000 0.446 11 R N 0.643 121.260 120.500 0.195 0.000 2.064 11 R HA 0.343 4.683 4.340 0.000 0.000 0.221 11 R C 1.781 178.259 176.300 0.297 0.000 1.136 11 R CA 1.171 57.399 56.100 0.214 0.000 0.980 11 R CB -0.801 29.554 30.300 0.091 0.000 0.876 11 R HN 1.344 nan 8.270 nan 0.000 0.437 12 G N 1.603 110.579 108.800 0.293 0.000 2.672 12 G HA2 -0.418 3.542 3.960 0.000 0.000 0.356 12 G HA3 -0.418 3.542 3.960 0.000 0.000 0.356 12 G C 0.558 175.573 174.900 0.191 0.000 1.312 12 G CA 1.045 46.341 45.100 0.326 0.000 0.980 12 G HN 0.389 nan 8.290 nan 0.000 0.540 13 R N -0.830 119.753 120.500 0.137 0.000 2.319 13 R HA 0.236 4.576 4.340 0.000 0.000 0.204 13 R C 1.639 177.786 176.300 -0.254 0.000 0.954 13 R CA 0.552 56.620 56.100 -0.052 0.000 1.066 13 R CB -0.328 29.962 30.300 -0.017 0.000 0.991 13 R HN 0.360 nan 8.270 nan 0.000 0.486 14 C N -1.013 118.092 119.300 -0.325 0.000 3.228 14 C HA 0.308 4.768 4.460 0.000 0.000 0.290 14 C C 2.369 177.294 174.990 -0.109 0.000 1.301 14 C CA -0.200 58.625 59.018 -0.321 0.000 1.703 14 C CB 0.170 27.638 27.740 -0.454 0.000 2.141 14 C HN 0.562 nan 8.230 nan 0.000 0.656 15 A N 1.224 124.056 122.820 0.019 0.000 1.883 15 A HA -0.007 4.313 4.320 0.000 0.000 0.217 15 A C 2.340 179.959 177.584 0.058 0.000 1.186 15 A CA 2.242 54.366 52.037 0.145 0.000 0.624 15 A CB -0.887 18.230 19.000 0.196 0.000 0.822 15 A HN 0.551 nan 8.150 nan 0.000 0.444 16 A N 0.338 123.155 122.820 -0.005 0.000 1.845 16 A HA -0.030 4.290 4.320 0.000 0.000 0.215 16 A C 2.131 179.600 177.584 -0.190 0.000 1.195 16 A CA 1.872 53.893 52.037 -0.028 0.000 0.616 16 A CB -0.961 18.046 19.000 0.012 0.000 0.832 16 A HN 1.165 nan 8.150 nan 0.000 0.443 17 L N -1.864 119.196 121.223 -0.271 0.000 2.265 17 L HA -0.004 4.336 4.340 0.000 0.000 0.215 17 L C 2.051 178.531 176.870 -0.650 0.000 1.117 17 L CA 1.975 56.541 54.840 -0.456 0.000 0.782 17 L CB -0.561 41.196 42.059 -0.504 0.000 0.914 17 L HN 0.217 nan 8.230 nan 0.000 0.441 18 R N -0.504 119.653 120.500 -0.571 0.000 2.093 18 R HA 0.154 4.494 4.340 0.000 0.000 0.224 18 R C 2.221 177.942 176.300 -0.965 0.000 1.101 18 R CA 1.481 57.079 56.100 -0.837 0.000 0.979 18 R CB -0.328 29.805 30.300 -0.279 0.000 0.877 18 R HN 0.415 nan 8.270 nan 0.000 0.441 19 M N 0.448 119.684 119.600 -0.607 0.000 2.229 19 M HA -0.123 4.357 4.480 0.000 0.000 0.264 19 M C 2.279 178.066 176.300 -0.854 0.000 1.063 19 M CA 1.328 56.292 55.300 -0.560 0.000 1.114 19 M CB -0.218 32.292 32.600 -0.149 0.000 1.387 19 M HN 0.219 nan 8.290 nan 0.000 0.420 20 L N 0.778 121.330 121.223 -1.118 0.000 1.994 20 L HA -0.211 4.129 4.340 0.000 0.000 0.208 20 L C 2.256 178.634 176.870 -0.820 0.000 1.071 20 L CA 1.443 55.395 54.840 -1.480 0.000 0.745 20 L CB -0.235 41.239 42.059 -0.974 0.000 0.892 20 L HN 0.231 nan 8.230 nan 0.000 0.431 21 L N -0.090 120.687 121.223 -0.744 0.000 2.012 21 L HA -0.240 4.100 4.340 0.000 0.000 0.210 21 L C 2.850 179.573 176.870 -0.245 0.000 1.073 21 L CA 1.362 55.881 54.840 -0.534 0.000 0.748 21 L CB -0.864 40.704 42.059 -0.819 0.000 0.891 21 L HN 0.409 nan 8.230 nan 0.000 0.431 22 A N -0.330 122.307 122.820 -0.305 0.000 1.902 22 A HA -0.284 4.036 4.320 0.000 0.000 0.217 22 A C 1.981 179.524 177.584 -0.070 0.000 1.181 22 A CA 2.116 54.110 52.037 -0.071 0.000 0.623 22 A CB -0.650 18.164 19.000 -0.310 0.000 0.818 22 A HN 0.433 nan 8.150 nan 0.000 0.443 23 D N -1.029 119.274 120.400 -0.161 0.000 2.264 23 D HA -0.085 4.555 4.640 0.000 0.000 0.208 23 D C 1.543 177.845 176.300 0.004 0.000 0.966 23 D CA 0.796 54.779 54.000 -0.028 0.000 0.864 23 D CB 0.016 40.856 40.800 0.067 0.000 0.933 23 D HN 0.296 nan 8.370 nan 0.000 0.499 24 Q N -0.466 119.300 119.800 -0.056 0.000 2.247 24 Q HA 0.231 4.571 4.340 0.000 0.000 0.205 24 Q C 1.073 177.087 176.000 0.023 0.000 0.896 24 Q CA 0.468 56.264 55.803 -0.011 0.000 0.950 24 Q CB 0.462 29.169 28.738 -0.051 0.000 1.054 24 Q HN 0.345 nan 8.270 nan 0.000 0.482 25 G N 1.607 110.429 108.800 0.036 0.000 2.249 25 G HA2 -0.242 3.718 3.960 0.000 0.000 0.273 25 G HA3 -0.242 3.718 3.960 0.000 0.000 0.273 25 G C 0.003 174.962 174.900 0.099 0.000 1.036 25 G CA 0.232 45.370 45.100 0.064 0.000 0.824 25 G HN 0.204 nan 8.290 nan 0.000 0.504 26 Q N -0.127 119.754 119.800 0.135 0.000 2.235 26 Q HA 0.659 4.999 4.340 0.000 0.000 0.256 26 Q C 0.045 176.256 176.000 0.351 0.000 0.951 26 Q CA -0.318 55.625 55.803 0.234 0.000 0.890 26 Q CB 1.896 30.773 28.738 0.232 0.000 1.279 26 Q HN 0.265 nan 8.270 nan 0.000 0.444 27 S N 1.484 117.381 115.700 0.329 0.000 2.593 27 S HA 0.772 5.242 4.470 0.000 0.000 0.297 27 S C -0.834 174.027 174.600 0.436 0.000 1.112 27 S CA -0.757 57.581 58.200 0.230 0.000 1.043 27 S CB 0.806 64.047 63.200 0.068 0.000 1.054 27 S HN 0.590 nan 8.310 nan 0.000 0.516 28 W N 1.020 122.387 121.300 0.112 0.000 3.146 28 W HA 0.747 5.407 4.660 -0.000 0.000 0.319 28 W C -1.459 175.106 176.519 0.077 0.000 1.258 28 W CA -1.033 56.390 57.345 0.129 0.000 1.189 28 W CB 0.532 30.092 29.460 0.167 0.000 1.412 28 W HN 0.508 nan 8.180 nan 0.000 0.567 29 K N 1.660 122.164 120.400 0.173 0.000 2.130 29 K HA 0.414 4.734 4.320 0.000 0.000 0.268 29 K C -0.648 176.079 176.600 0.212 0.000 0.983 29 K CA -0.095 56.230 56.287 0.063 0.000 0.893 29 K CB 1.379 33.904 32.500 0.041 0.000 1.066 29 K HN 0.420 nan 8.250 nan 0.000 0.450 30 E N 2.813 123.098 120.200 0.143 0.000 2.151 30 E HA 0.152 4.502 4.350 0.000 0.000 0.275 30 E C -0.947 175.735 176.600 0.136 0.000 0.936 30 E CA -0.330 56.201 56.400 0.218 0.000 0.777 30 E CB 1.635 31.466 29.700 0.219 0.000 1.108 30 E HN 0.592 nan 8.360 nan 0.000 0.401 31 E N 2.351 122.633 120.200 0.136 0.000 2.103 31 E HA 0.206 4.556 4.350 0.000 0.000 0.254 31 E C -0.697 175.955 176.600 0.087 0.000 0.940 31 E CA -0.451 56.003 56.400 0.090 0.000 0.771 31 E CB 1.237 30.979 29.700 0.069 0.000 1.153 31 E HN 0.151 nan 8.360 nan 0.000 0.428 32 V N 4.166 124.130 119.914 0.083 0.000 2.425 32 V HA -0.007 4.113 4.120 0.000 0.000 0.276 32 V C 0.327 176.447 176.094 0.043 0.000 1.017 32 V CA 0.006 62.349 62.300 0.072 0.000 1.062 32 V CB 0.744 32.613 31.823 0.077 0.000 0.997 32 V HN 0.332 nan 8.190 nan 0.000 0.476 33 V N 5.875 125.782 119.914 -0.013 0.000 2.383 33 V HA 0.283 4.403 4.120 0.000 0.000 0.275 33 V C 0.827 176.976 176.094 0.091 0.000 1.036 33 V CA -0.089 62.200 62.300 -0.019 0.000 0.889 33 V CB 1.725 33.416 31.823 -0.219 0.000 0.985 33 V HN 1.046 nan 8.190 nan 0.000 0.459 34 T N 3.208 117.848 114.554 0.142 0.000 2.754 34 T HA 0.206 4.556 4.350 0.000 0.000 0.286 34 T C 1.045 175.905 174.700 0.267 0.000 0.997 34 T CA -0.293 61.909 62.100 0.170 0.000 0.982 34 T CB 1.374 70.312 68.868 0.115 0.000 1.027 34 T HN 0.236 nan 8.240 nan 0.000 0.529 35 V N 1.536 121.566 119.914 0.194 0.000 3.380 35 V HA 0.045 4.165 4.120 0.000 0.000 0.268 35 V C 2.275 178.491 176.094 0.203 0.000 1.168 35 V CA 1.315 63.730 62.300 0.192 0.000 1.156 35 V CB -1.080 30.779 31.823 0.060 0.000 0.785 35 V HN 0.878 nan 8.190 nan 0.000 0.487 36 E N -0.073 120.225 120.200 0.162 0.000 2.201 36 E HA -0.050 4.300 4.350 0.000 0.000 0.193 36 E C 2.172 178.855 176.600 0.137 0.000 0.957 36 E CA 1.118 57.592 56.400 0.123 0.000 0.858 36 E CB -0.222 29.527 29.700 0.082 0.000 0.816 36 E HN 0.507 nan 8.360 nan 0.000 0.475 37 T N 1.765 116.417 114.554 0.163 0.000 2.643 37 T HA -0.195 4.155 4.350 0.000 0.000 0.264 37 T C 1.350 176.173 174.700 0.205 0.000 1.045 37 T CA 1.152 63.343 62.100 0.152 0.000 1.155 37 T CB -0.469 68.487 68.868 0.147 0.000 0.863 37 T HN 0.412 nan 8.240 nan 0.000 0.420 38 W N 2.305 123.667 121.300 0.103 0.000 2.392 38 W HA -0.122 4.538 4.660 -0.000 0.000 0.279 38 W C 2.046 178.630 176.519 0.109 0.000 1.225 38 W CA 1.252 58.677 57.345 0.134 0.000 1.233 38 W CB -0.284 29.375 29.460 0.331 0.000 1.122 38 W HN 0.375 nan 8.180 nan 0.000 0.561 39 Q N 0.671 120.594 119.800 0.205 0.000 2.123 39 Q HA -0.232 4.108 4.340 0.000 0.000 0.199 39 Q C 2.225 178.203 176.000 -0.036 0.000 0.966 39 Q CA 1.480 57.317 55.803 0.057 0.000 0.845 39 Q CB -0.607 28.196 28.738 0.107 0.000 0.907 39 Q HN 0.254 nan 8.270 nan 0.000 0.439 40 E N -0.562 119.638 120.200 -0.000 0.000 2.136 40 E HA -0.246 4.104 4.350 0.000 0.000 0.202 40 E C 1.053 177.608 176.600 -0.075 0.000 1.019 40 E CA 1.951 58.338 56.400 -0.022 0.000 0.819 40 E CB -0.097 29.605 29.700 0.003 0.000 0.739 40 E HN 0.645 nan 8.360 nan 0.000 0.458 41 G N -0.619 108.096 108.800 -0.141 0.000 2.352 41 G HA2 -0.340 3.620 3.960 0.000 0.000 0.204 41 G HA3 -0.340 3.620 3.960 0.000 0.000 0.204 41 G C 1.135 175.926 174.900 -0.181 0.000 1.004 41 G CA 1.113 46.093 45.100 -0.200 0.000 0.648 41 G HN 0.527 nan 8.290 nan 0.000 0.491 42 S N 1.136 116.773 115.700 -0.104 0.000 2.523 42 S HA -0.100 4.370 4.470 0.000 0.000 0.226 42 S C 2.189 176.745 174.600 -0.074 0.000 1.062 42 S CA 1.688 59.848 58.200 -0.067 0.000 1.207 42 S CB -0.984 62.203 63.200 -0.022 0.000 1.151 42 S HN 0.898 nan 8.310 nan 0.000 0.408 43 L N 1.867 123.076 121.223 -0.023 0.000 2.089 43 L HA -0.249 4.091 4.340 0.000 0.000 0.213 43 L C 2.942 179.796 176.870 -0.026 0.000 1.079 43 L CA 2.272 57.132 54.840 0.034 0.000 0.758 43 L CB -0.494 41.649 42.059 0.141 0.000 0.891 43 L HN 0.595 nan 8.230 nan 0.000 0.433 44 K N -0.138 120.104 120.400 -0.263 0.000 1.978 44 K HA -0.236 4.084 4.320 0.000 0.000 0.214 44 K C 1.864 178.301 176.600 -0.272 0.000 1.049 44 K CA 1.777 57.724 56.287 -0.565 0.000 0.939 44 K CB -0.294 31.511 32.500 -1.158 0.000 0.721 44 K HN 0.351 nan 8.250 nan 0.000 0.441 45 A N 0.461 123.139 122.820 -0.236 0.000 2.178 45 A HA -0.089 4.231 4.320 0.000 0.000 0.218 45 A C 1.865 179.377 177.584 -0.120 0.000 1.157 45 A CA 1.720 53.665 52.037 -0.153 0.000 0.689 45 A CB -0.508 18.415 19.000 -0.128 0.000 0.787 45 A HN 0.559 nan 8.150 nan 0.000 0.465 46 S N -2.050 113.587 115.700 -0.104 0.000 2.556 46 S HA 0.147 4.617 4.470 0.000 0.000 0.216 46 S C 0.501 175.020 174.600 -0.136 0.000 0.970 46 S CA -0.087 58.069 58.200 -0.072 0.000 0.912 46 S CB -0.923 62.271 63.200 -0.010 0.000 0.790 46 S HN 0.422 nan 8.310 nan 0.000 0.504 47 C N 1.427 120.591 119.300 -0.226 0.000 2.382 47 C HA 0.493 4.953 4.460 0.000 0.000 0.363 47 C C 1.820 176.405 174.990 -0.675 0.000 1.213 47 C CA -0.816 57.854 59.018 -0.580 0.000 2.363 47 C CB 0.838 28.445 27.740 -0.222 0.000 2.397 47 C HN 0.548 nan 8.230 nan 0.000 0.573 48 L N 1.597 122.126 121.223 -1.155 0.000 2.021 48 L HA -0.169 4.171 4.340 0.000 0.000 0.215 48 L C 0.912 177.380 176.870 -0.670 0.000 1.074 48 L CA 2.370 56.753 54.840 -0.763 0.000 0.760 48 L CB -0.562 41.114 42.059 -0.640 0.000 0.889 48 L HN 0.813 nan 8.230 nan 0.000 0.433 49 Y N -0.866 119.356 120.300 -0.130 0.000 2.715 49 Y HA 0.511 5.061 4.550 0.000 0.000 0.255 49 Y C 1.317 177.217 175.900 -0.001 0.000 1.139 49 Y CA -0.404 57.674 58.100 -0.035 0.000 1.151 49 Y CB 0.136 38.604 38.460 0.013 0.000 1.201 49 Y HN 0.171 nan 8.280 nan 0.000 0.556 50 G N 0.862 109.687 108.800 0.042 0.000 2.198 50 G HA2 -0.240 3.720 3.960 0.000 0.000 0.257 50 G HA3 -0.240 3.720 3.960 0.000 0.000 0.257 50 G C -0.161 174.943 174.900 0.340 0.000 1.042 50 G CA 0.174 45.316 45.100 0.071 0.000 0.791 50 G HN 0.412 nan 8.290 nan 0.000 0.502 51 Q N -1.584 118.438 119.800 0.371 0.000 2.553 51 Q HA 0.785 5.125 4.340 0.000 0.000 0.293 51 Q C -0.135 176.079 176.000 0.356 0.000 1.038 51 Q CA -1.027 55.084 55.803 0.513 0.000 0.777 51 Q CB 1.935 30.877 28.738 0.339 0.000 1.487 51 Q HN 0.229 nan 8.270 nan 0.000 0.426 52 L N 1.212 122.561 121.223 0.210 0.000 2.298 52 L HA 0.652 4.992 4.340 0.000 0.000 0.268 52 L C -2.148 174.866 176.870 0.239 0.000 1.010 52 L CA -2.150 52.805 54.840 0.191 0.000 0.812 52 L CB 1.326 43.347 42.059 -0.063 0.000 1.331 52 L HN 0.454 nan 8.230 nan 0.000 0.450 53 P HA 0.110 nan 4.420 nan 0.000 0.274 53 P C -1.513 175.901 177.300 0.189 0.000 1.231 53 P CA -0.379 62.784 63.100 0.105 0.000 0.790 53 P CB 1.210 32.781 31.700 -0.216 0.000 0.951 54 K N 1.923 122.442 120.400 0.198 0.000 2.221 54 K HA 0.476 4.796 4.320 0.000 0.000 0.258 54 K C -1.739 174.928 176.600 0.111 0.000 0.944 54 K CA -0.669 55.718 56.287 0.166 0.000 0.823 54 K CB 0.777 33.423 32.500 0.243 0.000 1.113 54 K HN 0.332 nan 8.250 nan 0.000 0.431 55 F N 2.888 122.724 119.950 -0.191 0.000 2.529 55 F HA 0.308 4.835 4.527 -0.000 0.000 0.320 55 F C -0.976 174.738 175.800 -0.144 0.000 1.118 55 F CA -0.519 57.401 58.000 -0.133 0.000 0.915 55 F CB 2.135 41.055 39.000 -0.134 0.000 1.161 55 F HN 0.512 nan 8.300 nan 0.000 0.445 56 Q N 3.884 123.325 119.800 -0.598 0.000 2.316 56 Q HA 0.371 4.711 4.340 0.000 0.000 0.264 56 Q C -1.895 173.788 176.000 -0.529 0.000 0.987 56 Q CA -0.394 55.160 55.803 -0.416 0.000 0.852 56 Q CB 1.597 30.176 28.738 -0.264 0.000 1.287 56 Q HN 0.580 nan 8.270 nan 0.000 0.448 57 D N 3.327 123.595 120.400 -0.220 0.000 2.358 57 D HA 0.529 5.169 4.640 0.000 0.000 0.253 57 D C 0.443 176.703 176.300 -0.067 0.000 1.288 57 D CA 0.719 54.695 54.000 -0.039 0.000 0.950 57 D CB 0.327 41.343 40.800 0.362 0.000 1.197 57 D HN 0.706 nan 8.370 nan 0.000 0.550 58 G N 4.199 112.914 108.800 -0.142 0.000 2.565 58 G HA2 -0.339 3.621 3.960 0.000 0.000 0.295 58 G HA3 -0.339 3.621 3.960 0.000 0.000 0.295 58 G C 0.646 175.495 174.900 -0.084 0.000 1.165 58 G CA 0.457 45.493 45.100 -0.106 0.000 0.977 58 G HN 0.522 nan 8.290 nan 0.000 0.546 59 D N 0.791 121.156 120.400 -0.058 0.000 2.350 59 D HA 0.187 4.827 4.640 0.000 0.000 0.213 59 D C 1.254 177.517 176.300 -0.061 0.000 1.031 59 D CA 0.128 54.096 54.000 -0.053 0.000 0.861 59 D CB 0.310 41.089 40.800 -0.036 0.000 0.926 59 D HN 0.297 nan 8.370 nan 0.000 0.520 60 L N 1.226 122.407 121.223 -0.069 0.000 2.331 60 L HA 0.173 4.513 4.340 0.000 0.000 0.278 60 L C -0.192 176.595 176.870 -0.137 0.000 1.106 60 L CA 0.275 55.056 54.840 -0.099 0.000 0.824 60 L CB 1.072 43.057 42.059 -0.124 0.000 1.142 60 L HN -0.225 nan 8.230 nan 0.000 0.443 61 T N 5.198 119.658 114.554 -0.157 0.000 2.772 61 T HA 0.518 4.868 4.350 0.000 0.000 0.288 61 T C -0.464 174.022 174.700 -0.355 0.000 0.994 61 T CA -0.488 61.464 62.100 -0.246 0.000 0.951 61 T CB 1.194 69.931 68.868 -0.217 0.000 0.933 61 T HN 0.114 nan 8.240 nan 0.000 0.447 62 L N 3.269 124.259 121.223 -0.389 0.000 2.319 62 L HA 0.705 5.045 4.340 0.000 0.000 0.267 62 L C -0.922 175.616 176.870 -0.554 0.000 1.011 62 L CA -1.091 53.538 54.840 -0.350 0.000 0.818 62 L CB 1.074 43.057 42.059 -0.126 0.000 1.316 62 L HN 0.585 nan 8.230 nan 0.000 0.432 63 Y N 0.179 120.505 120.300 0.043 0.000 2.562 63 Y HA 0.662 5.212 4.550 0.000 0.000 0.345 63 Y C -0.769 175.167 175.900 0.061 0.000 1.045 63 Y CA -1.051 57.086 58.100 0.061 0.000 1.028 63 Y CB 1.757 40.249 38.460 0.054 0.000 1.297 63 Y HN 0.487 nan 8.280 nan 0.000 0.463 64 Q N -0.040 119.900 119.800 0.234 0.000 2.636 64 Q HA -0.111 4.229 4.340 0.000 0.000 0.197 64 Q C 0.772 176.789 176.000 0.029 0.000 1.323 64 Q CA 0.530 56.421 55.803 0.147 0.000 0.441 64 Q CB -0.998 27.841 28.738 0.169 0.000 0.598 64 Q HN 0.986 nan 8.270 nan 0.000 0.320 65 S N 1.421 117.116 115.700 -0.009 0.000 2.387 65 S HA -0.243 4.227 4.470 0.000 0.000 0.230 65 S C 1.128 175.663 174.600 -0.110 0.000 1.035 65 S CA 1.930 60.072 58.200 -0.097 0.000 1.014 65 S CB -0.122 63.026 63.200 -0.086 0.000 0.836 65 S HN 0.658 nan 8.310 nan 0.000 0.466 66 N N 0.708 119.379 118.700 -0.049 0.000 2.396 66 N HA 0.032 4.772 4.740 0.000 0.000 0.180 66 N C 1.501 176.943 175.510 -0.113 0.000 1.028 66 N CA 1.271 54.285 53.050 -0.060 0.000 0.893 66 N CB -0.224 38.269 38.487 0.010 0.000 0.967 66 N HN 0.406 nan 8.380 nan 0.000 0.440 67 T N 0.719 115.233 114.554 -0.066 0.000 2.857 67 T HA 0.054 4.404 4.350 0.000 0.000 0.266 67 T C 1.852 176.483 174.700 -0.116 0.000 1.048 67 T CA 0.646 62.712 62.100 -0.056 0.000 1.139 67 T CB -0.034 68.840 68.868 0.010 0.000 0.874 67 T HN 0.163 nan 8.240 nan 0.000 0.455 68 I N 0.701 121.160 120.570 -0.186 0.000 2.252 68 I HA -0.096 4.074 4.170 0.000 0.000 0.245 68 I C 2.220 178.113 176.117 -0.373 0.000 1.102 68 I CA 1.073 62.174 61.300 -0.330 0.000 1.385 68 I CB -0.342 37.326 38.000 -0.553 0.000 1.064 68 I HN 0.182 nan 8.210 nan 0.000 0.414 69 L N 0.184 121.186 121.223 -0.368 0.000 2.046 69 L HA -0.185 4.155 4.340 0.000 0.000 0.208 69 L C 2.807 179.225 176.870 -0.754 0.000 1.077 69 L CA 1.415 56.000 54.840 -0.425 0.000 0.747 69 L CB -0.511 41.395 42.059 -0.256 0.000 0.896 69 L HN 0.189 nan 8.230 nan 0.000 0.432 70 R N -1.164 118.878 120.500 -0.764 0.000 2.090 70 R HA -0.182 4.158 4.340 0.000 0.000 0.228 70 R C 2.257 178.412 176.300 -0.242 0.000 1.110 70 R CA 1.313 56.967 56.100 -0.743 0.000 0.973 70 R CB -0.474 29.628 30.300 -0.330 0.000 0.869 70 R HN 0.409 nan 8.270 nan 0.000 0.440 71 H N 0.693 119.625 119.070 -0.230 0.000 2.357 71 H HA -0.064 4.492 4.556 0.000 0.000 0.301 71 H C 1.714 176.987 175.328 -0.090 0.000 1.082 71 H CA 1.261 57.245 56.048 -0.107 0.000 1.342 71 H CB 0.033 29.746 29.762 -0.082 0.000 1.389 71 H HN -0.030 nan 8.280 nan 0.000 0.511 72 L N 0.165 121.209 121.223 -0.299 0.000 2.093 72 L HA 0.049 4.389 4.340 0.000 0.000 0.208 72 L C 2.738 179.501 176.870 -0.178 0.000 1.085 72 L CA 1.824 56.477 54.840 -0.311 0.000 0.755 72 L CB -1.418 40.440 42.059 -0.336 0.000 0.904 72 L HN 0.574 nan 8.230 nan 0.000 0.435 73 G N -1.325 107.399 108.800 -0.127 0.000 2.408 73 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 73 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 73 G C 1.922 176.941 174.900 0.197 0.000 1.150 73 G CA 0.727 45.901 45.100 0.123 0.000 0.776 73 G HN 0.274 nan 8.290 nan 0.000 0.542 74 R N 0.136 120.716 120.500 0.133 0.000 2.066 74 R HA -0.065 4.275 4.340 0.000 0.000 0.232 74 R C 2.975 179.261 176.300 -0.024 0.000 1.131 74 R CA 2.043 58.186 56.100 0.071 0.000 0.955 74 R CB -0.386 29.921 30.300 0.011 0.000 0.851 74 R HN 0.472 nan 8.270 nan 0.000 0.432 75 T N -1.847 112.629 114.554 -0.130 0.000 2.942 75 T HA -0.011 4.339 4.350 0.000 0.000 0.265 75 T C 1.380 176.057 174.700 -0.038 0.000 1.062 75 T CA 0.523 62.556 62.100 -0.111 0.000 1.139 75 T CB 0.103 68.838 68.868 -0.222 0.000 0.883 75 T HN 0.058 nan 8.240 nan 0.000 0.468 76 L N 1.327 122.530 121.223 -0.033 0.000 2.628 76 L HA 0.502 4.842 4.340 0.000 0.000 0.229 76 L C 1.746 178.632 176.870 0.025 0.000 1.137 76 L CA 0.370 55.213 54.840 0.004 0.000 0.909 76 L CB -0.646 41.407 42.059 -0.009 0.000 1.137 76 L HN 0.653 nan 8.230 nan 0.000 0.470 77 G N 0.395 109.220 108.800 0.042 0.000 2.225 77 G HA2 -0.270 3.690 3.960 0.000 0.000 0.264 77 G HA3 -0.270 3.690 3.960 0.000 0.000 0.264 77 G C 0.450 175.397 174.900 0.078 0.000 1.060 77 G CA 0.332 45.467 45.100 0.057 0.000 0.833 77 G HN 0.342 nan 8.290 nan 0.000 0.498 78 L N -0.884 120.417 121.223 0.130 0.000 3.108 78 L HA 0.420 4.760 4.340 0.000 0.000 0.251 78 L C 0.683 177.688 176.870 0.224 0.000 1.315 78 L CA -0.503 54.417 54.840 0.133 0.000 1.048 78 L CB 0.212 42.364 42.059 0.155 0.000 1.432 78 L HN 0.210 nan 8.230 nan 0.000 0.543 79 Y N 0.846 121.208 120.300 0.104 0.000 2.715 79 Y HA 0.521 5.071 4.550 0.000 0.000 0.255 79 Y C 0.947 176.872 175.900 0.040 0.000 1.139 79 Y CA -0.321 57.866 58.100 0.145 0.000 1.151 79 Y CB 0.798 39.373 38.460 0.192 0.000 1.201 79 Y HN 0.275 nan 8.280 nan 0.000 0.556 80 G N 1.165 110.054 108.800 0.148 0.000 2.661 80 G HA2 -0.234 3.726 3.960 0.000 0.000 0.685 80 G HA3 -0.234 3.726 3.960 0.000 0.000 0.685 80 G C 0.387 175.320 174.900 0.055 0.000 1.298 80 G CA -0.196 44.949 45.100 0.074 0.000 0.855 80 G HN 0.358 nan 8.290 nan 0.000 0.560 81 K N -0.523 119.891 120.400 0.024 0.000 2.354 81 K HA 0.349 4.669 4.320 0.000 0.000 0.194 81 K C 0.458 177.066 176.600 0.013 0.000 1.045 81 K CA 1.417 57.712 56.287 0.012 0.000 1.026 81 K CB 0.305 32.803 32.500 -0.002 0.000 0.866 81 K HN 0.814 nan 8.250 nan 0.000 0.530 82 D N -1.086 119.325 120.400 0.019 0.000 2.664 82 D HA 0.035 4.675 4.640 0.000 0.000 0.292 82 D C 0.370 176.681 176.300 0.018 0.000 1.214 82 D CA -0.804 53.204 54.000 0.012 0.000 0.932 82 D CB 0.689 41.493 40.800 0.008 0.000 1.420 82 D HN -0.120 nan 8.370 nan 0.000 0.471 83 Q N -0.867 118.938 119.800 0.008 0.000 2.226 83 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 83 Q C 1.659 177.673 176.000 0.023 0.000 0.975 83 Q CA 1.441 57.249 55.803 0.009 0.000 0.866 83 Q CB 0.017 28.756 28.738 0.001 0.000 0.915 83 Q HN 0.588 nan 8.270 nan 0.000 0.440 84 Q N 0.805 120.616 119.800 0.019 0.000 2.049 84 Q HA -0.158 4.182 4.340 0.000 0.000 0.198 84 Q C 1.624 177.640 176.000 0.027 0.000 0.971 84 Q CA 1.039 56.853 55.803 0.019 0.000 0.833 84 Q CB 0.254 28.998 28.738 0.010 0.000 0.896 84 Q HN 0.383 nan 8.270 nan 0.000 0.434 85 E N 0.207 120.425 120.200 0.030 0.000 2.106 85 E HA -0.161 4.189 4.350 0.000 0.000 0.192 85 E C 1.960 178.603 176.600 0.071 0.000 0.984 85 E CA 0.793 57.212 56.400 0.031 0.000 0.806 85 E CB -0.128 29.586 29.700 0.024 0.000 0.750 85 E HN 0.447 nan 8.360 nan 0.000 0.458 86 A N 1.793 124.686 122.820 0.121 0.000 1.940 86 A HA -0.145 4.175 4.320 0.000 0.000 0.219 86 A C 2.419 180.138 177.584 0.225 0.000 1.176 86 A CA 1.774 53.967 52.037 0.260 0.000 0.631 86 A CB -0.551 18.541 19.000 0.153 0.000 0.814 86 A HN 0.290 nan 8.150 nan 0.000 0.446 87 A N -0.848 122.041 122.820 0.115 0.000 1.930 87 A HA 0.042 4.362 4.320 0.000 0.000 0.217 87 A C 2.093 179.709 177.584 0.054 0.000 1.175 87 A CA 1.624 53.712 52.037 0.085 0.000 0.627 87 A CB -0.492 18.536 19.000 0.047 0.000 0.815 87 A HN 0.606 nan 8.150 nan 0.000 0.443 88 L N -0.335 120.904 121.223 0.027 0.000 2.109 88 L HA -0.033 4.307 4.340 0.000 0.000 0.207 88 L C 2.358 179.201 176.870 -0.044 0.000 1.086 88 L CA 1.443 56.277 54.840 -0.010 0.000 0.760 88 L CB -0.431 41.618 42.059 -0.017 0.000 0.910 88 L HN 0.142 nan 8.230 nan 0.000 0.437 89 V N -0.098 119.778 119.914 -0.064 0.000 2.233 89 V HA -0.316 3.804 4.120 0.000 0.000 0.247 89 V C 2.310 178.290 176.094 -0.189 0.000 1.050 89 V CA 2.124 64.286 62.300 -0.230 0.000 1.010 89 V CB -0.680 30.934 31.823 -0.349 0.000 0.637 89 V HN 0.439 nan 8.190 nan 0.000 0.444 90 D N -0.741 119.660 120.400 0.002 0.000 2.104 90 D HA -0.238 4.402 4.640 0.000 0.000 0.194 90 D C 2.065 178.395 176.300 0.050 0.000 0.994 90 D CA 1.713 55.773 54.000 0.100 0.000 0.830 90 D CB -0.290 40.630 40.800 0.199 0.000 0.959 90 D HN 0.368 nan 8.370 nan 0.000 0.452 91 M N 0.222 119.837 119.600 0.025 0.000 2.108 91 M HA -0.183 4.297 4.480 0.000 0.000 0.261 91 M C 1.986 178.286 176.300 0.000 0.000 1.066 91 M CA 1.174 56.478 55.300 0.005 0.000 1.107 91 M CB 0.134 32.725 32.600 -0.015 0.000 1.356 91 M HN -0.125 nan 8.290 nan 0.000 0.406 92 V N 0.317 120.224 119.914 -0.011 0.000 2.379 92 V HA -0.260 3.860 4.120 0.000 0.000 0.245 92 V C 2.169 178.310 176.094 0.078 0.000 1.044 92 V CA 1.982 64.307 62.300 0.041 0.000 1.036 92 V CB -1.051 30.759 31.823 -0.020 0.000 0.664 92 V HN 0.599 nan 8.190 nan 0.000 0.453 93 N N 0.139 118.840 118.700 0.002 0.000 2.244 93 N HA -0.188 4.552 4.740 0.000 0.000 0.183 93 N C 1.441 177.009 175.510 0.097 0.000 1.016 93 N CA 1.521 54.599 53.050 0.046 0.000 0.866 93 N CB -0.016 38.528 38.487 0.095 0.000 0.980 93 N HN 0.439 nan 8.380 nan 0.000 0.430 94 D N -0.216 120.238 120.400 0.090 0.000 2.144 94 D HA -0.058 4.582 4.640 0.000 0.000 0.200 94 D C 1.777 178.134 176.300 0.095 0.000 0.978 94 D CA 0.945 54.996 54.000 0.084 0.000 0.833 94 D CB -0.630 40.208 40.800 0.062 0.000 0.961 94 D HN 0.388 nan 8.370 nan 0.000 0.470 95 G N 0.344 109.217 108.800 0.121 0.000 2.394 95 G HA2 -0.164 3.796 3.960 0.000 0.000 0.215 95 G HA3 -0.164 3.796 3.960 0.000 0.000 0.215 95 G C 1.823 176.920 174.900 0.329 0.000 1.165 95 G CA 0.521 45.732 45.100 0.185 0.000 0.784 95 G HN 0.222 nan 8.290 nan 0.000 0.535 96 V N 0.951 121.021 119.914 0.260 0.000 2.343 96 V HA -0.158 3.962 4.120 0.000 0.000 0.247 96 V C 2.681 178.828 176.094 0.089 0.000 1.051 96 V CA 2.272 64.613 62.300 0.067 0.000 1.036 96 V CB -0.258 31.540 31.823 -0.043 0.000 0.654 96 V HN 0.463 nan 8.190 nan 0.000 0.451 97 E N 0.777 121.038 120.200 0.102 0.000 2.085 97 E HA -0.236 4.114 4.350 0.000 0.000 0.194 97 E C 1.779 178.447 176.600 0.113 0.000 0.994 97 E CA 1.806 58.266 56.400 0.099 0.000 0.801 97 E CB -0.392 29.361 29.700 0.089 0.000 0.743 97 E HN 0.601 nan 8.360 nan 0.000 0.453 98 D N -0.261 120.207 120.400 0.113 0.000 2.104 98 D HA -0.156 4.484 4.640 0.000 0.000 0.194 98 D C 1.861 178.243 176.300 0.137 0.000 0.994 98 D CA 0.964 55.029 54.000 0.108 0.000 0.830 98 D CB -0.357 40.492 40.800 0.083 0.000 0.959 98 D HN 0.218 nan 8.370 nan 0.000 0.452 99 L N 0.821 122.137 121.223 0.154 0.000 2.156 99 L HA -0.009 4.331 4.340 0.000 0.000 0.208 99 L C 2.189 179.231 176.870 0.287 0.000 1.095 99 L CA 1.344 56.295 54.840 0.184 0.000 0.770 99 L CB -0.403 41.729 42.059 0.121 0.000 0.914 99 L HN -0.133 nan 8.230 nan 0.000 0.439 100 R N -1.506 119.131 120.500 0.227 0.000 2.096 100 R HA -0.170 4.170 4.340 0.000 0.000 0.235 100 R C 2.315 178.804 176.300 0.315 0.000 1.127 100 R CA 1.796 58.055 56.100 0.265 0.000 0.968 100 R CB -0.534 29.862 30.300 0.161 0.000 0.861 100 R HN 0.483 nan 8.270 nan 0.000 0.440 101 C N 0.810 120.250 119.300 0.233 0.000 2.432 101 C HA -0.036 4.424 4.460 0.000 0.000 0.277 101 C C 2.398 177.532 174.990 0.239 0.000 1.249 101 C CA 0.905 60.044 59.018 0.203 0.000 1.725 101 C CB -0.603 27.223 27.740 0.142 0.000 2.028 101 C HN 0.520 nan 8.230 nan 0.000 0.477 102 K N -0.306 120.259 120.400 0.275 0.000 2.063 102 K HA -0.212 4.108 4.320 0.000 0.000 0.208 102 K C 1.952 178.826 176.600 0.457 0.000 1.048 102 K CA 1.856 58.347 56.287 0.340 0.000 0.928 102 K CB -0.499 32.196 32.500 0.324 0.000 0.713 102 K HN 0.647 nan 8.250 nan 0.000 0.442 103 Y N 1.923 122.456 120.300 0.388 0.000 2.097 103 Y HA -0.242 4.308 4.550 0.000 0.000 0.282 103 Y C 1.964 177.905 175.900 0.068 0.000 1.152 103 Y CA 1.517 59.726 58.100 0.181 0.000 1.136 103 Y CB -0.299 38.288 38.460 0.211 0.000 0.975 103 Y HN -0.071 nan 8.280 nan 0.000 0.498 104 I N -0.599 120.114 120.570 0.239 0.000 2.264 104 I HA -0.339 3.831 4.170 0.000 0.000 0.248 104 I C 2.783 179.000 176.117 0.167 0.000 1.111 104 I CA 1.717 63.144 61.300 0.212 0.000 1.382 104 I CB -0.579 37.596 38.000 0.291 0.000 1.060 104 I HN 0.305 nan 8.210 nan 0.000 0.418 105 S N 0.791 116.569 115.700 0.130 0.000 2.383 105 S HA -0.174 4.296 4.470 0.000 0.000 0.227 105 S C 1.946 176.571 174.600 0.041 0.000 1.026 105 S CA 1.211 59.476 58.200 0.108 0.000 0.981 105 S CB -0.227 63.044 63.200 0.118 0.000 0.818 105 S HN 0.347 nan 8.310 nan 0.000 0.472 106 L N 1.794 122.980 121.223 -0.061 0.000 1.973 106 L HA 0.044 4.384 4.340 0.000 0.000 0.208 106 L C 2.076 178.839 176.870 -0.179 0.000 1.073 106 L CA 1.727 56.461 54.840 -0.177 0.000 0.746 106 L CB -0.725 41.053 42.059 -0.468 0.000 0.891 106 L HN 0.257 nan 8.230 nan 0.000 0.433 107 I N -0.750 119.619 120.570 -0.335 0.000 2.236 107 I HA -0.333 3.837 4.170 0.000 0.000 0.249 107 I C 2.257 178.113 176.117 -0.436 0.000 1.102 107 I CA 1.879 62.934 61.300 -0.407 0.000 1.365 107 I CB -1.328 36.234 38.000 -0.731 0.000 1.051 107 I HN 0.376 nan 8.210 nan 0.000 0.420 108 Y N -0.579 119.663 120.300 -0.098 0.000 2.507 108 Y HA 0.066 4.616 4.550 0.000 0.000 0.263 108 Y C 2.521 178.401 175.900 -0.033 0.000 1.093 108 Y CA 0.534 58.596 58.100 -0.064 0.000 1.285 108 Y CB -0.200 38.226 38.460 -0.056 0.000 1.115 108 Y HN -0.029 nan 8.280 nan 0.000 0.533 109 T N -0.014 114.603 114.554 0.104 0.000 3.033 109 T HA 0.046 4.396 4.350 0.000 0.000 0.248 109 T C 0.138 174.862 174.700 0.039 0.000 1.040 109 T CA 0.789 62.931 62.100 0.070 0.000 1.133 109 T CB -0.232 68.676 68.868 0.066 0.000 0.895 109 T HN 0.560 nan 8.240 nan 0.000 0.465 110 N N -0.442 118.271 118.700 0.022 0.000 3.304 110 N HA 0.078 4.818 4.740 0.000 0.000 0.187 110 N C 0.030 175.537 175.510 -0.005 0.000 1.482 110 N CA -0.373 52.686 53.050 0.016 0.000 0.785 110 N CB -0.489 38.004 38.487 0.011 0.000 1.619 110 N HN -0.012 nan 8.380 nan 0.000 0.624 111 Y N 1.668 121.893 120.300 -0.125 0.000 2.070 111 Y HA -0.191 4.359 4.550 0.000 0.000 0.280 111 Y C 1.923 177.759 175.900 -0.107 0.000 1.148 111 Y CA 2.051 60.053 58.100 -0.164 0.000 1.125 111 Y CB 0.166 38.508 38.460 -0.197 0.000 0.975 111 Y HN 0.455 nan 8.280 nan 0.000 0.492 112 E N 0.294 120.538 120.200 0.074 0.000 2.058 112 E HA -0.204 4.146 4.350 0.000 0.000 0.194 112 E C 2.348 178.915 176.600 -0.054 0.000 0.997 112 E CA 1.594 57.999 56.400 0.008 0.000 0.801 112 E CB -0.752 28.983 29.700 0.059 0.000 0.746 112 E HN 0.561 nan 8.360 nan 0.000 0.450 113 A N 0.033 122.834 122.820 -0.032 0.000 1.902 113 A HA -0.012 4.308 4.320 0.000 0.000 0.217 113 A C 2.212 179.772 177.584 -0.040 0.000 1.181 113 A CA 1.729 53.749 52.037 -0.027 0.000 0.623 113 A CB -0.703 18.293 19.000 -0.007 0.000 0.818 113 A HN 0.324 nan 8.150 nan 0.000 0.443 114 G N -1.368 107.397 108.800 -0.060 0.000 3.393 114 G HA2 0.165 4.125 3.960 0.000 0.000 0.255 114 G HA3 0.165 4.125 3.960 0.000 0.000 0.255 114 G C 1.125 175.987 174.900 -0.064 0.000 1.097 114 G CA 0.600 45.678 45.100 -0.037 0.000 0.780 114 G HN 0.523 nan 8.290 nan 0.000 0.540 115 K N 0.799 121.082 120.400 -0.195 0.000 2.097 115 K HA -0.111 4.209 4.320 0.000 0.000 0.206 115 K C 1.586 178.141 176.600 -0.075 0.000 1.049 115 K CA 1.635 57.760 56.287 -0.271 0.000 0.933 115 K CB 0.017 32.186 32.500 -0.550 0.000 0.717 115 K HN 0.128 nan 8.250 nan 0.000 0.442 116 D N 0.946 121.317 120.400 -0.049 0.000 2.103 116 D HA -0.141 4.499 4.640 0.000 0.000 0.199 116 D C 1.530 177.855 176.300 0.042 0.000 0.978 116 D CA 1.011 55.012 54.000 0.001 0.000 0.829 116 D CB -0.231 40.565 40.800 -0.007 0.000 0.981 116 D HN 0.269 nan 8.370 nan 0.000 0.464 117 D N 0.040 120.466 120.400 0.043 0.000 2.123 117 D HA -0.170 4.470 4.640 0.000 0.000 0.196 117 D C 1.943 178.296 176.300 0.088 0.000 0.992 117 D CA 0.661 54.693 54.000 0.053 0.000 0.833 117 D CB -0.407 40.419 40.800 0.044 0.000 0.954 117 D HN 0.262 nan 8.370 nan 0.000 0.455 118 Y N 1.483 121.776 120.300 -0.011 0.000 2.145 118 Y HA -0.216 4.334 4.550 0.000 0.000 0.286 118 Y C 2.235 178.163 175.900 0.046 0.000 1.145 118 Y CA 1.159 59.270 58.100 0.017 0.000 1.148 118 Y CB -0.257 38.201 38.460 -0.004 0.000 0.981 118 Y HN -0.205 nan 8.280 nan 0.000 0.507 119 V N 0.435 120.521 119.914 0.286 0.000 2.626 119 V HA -0.251 3.869 4.120 0.000 0.000 0.252 119 V C 2.061 178.218 176.094 0.106 0.000 1.067 119 V CA 1.967 64.395 62.300 0.212 0.000 1.081 119 V CB -0.520 31.396 31.823 0.155 0.000 0.686 119 V HN 0.331 nan 8.190 nan 0.000 0.468 120 K N 0.515 120.957 120.400 0.069 0.000 2.155 120 K HA 0.018 4.338 4.320 0.000 0.000 0.203 120 K C 2.120 178.730 176.600 0.017 0.000 1.052 120 K CA 1.321 57.632 56.287 0.040 0.000 0.948 120 K CB -0.211 32.306 32.500 0.028 0.000 0.728 120 K HN 0.474 nan 8.250 nan 0.000 0.448 121 A N 1.034 123.840 122.820 -0.023 0.000 2.132 121 A HA 0.061 4.381 4.320 0.000 0.000 0.213 121 A C 1.910 179.439 177.584 -0.092 0.000 1.154 121 A CA 0.150 52.147 52.037 -0.067 0.000 0.753 121 A CB -0.271 18.659 19.000 -0.116 0.000 0.826 121 A HN 0.149 nan 8.150 nan 0.000 0.469 122 L N 0.010 121.181 121.223 -0.087 0.000 1.997 122 L HA -0.184 4.156 4.340 0.000 0.000 0.216 122 L C -0.531 176.338 176.870 -0.002 0.000 1.074 122 L CA 2.195 56.997 54.840 -0.063 0.000 0.763 122 L CB -1.133 40.977 42.059 0.084 0.000 0.890 122 L HN 0.236 nan 8.230 nan 0.000 0.434 123 P HA -0.172 nan 4.420 nan 0.000 0.216 123 P C 1.338 178.738 177.300 0.166 0.000 1.153 123 P CA 1.858 65.128 63.100 0.284 0.000 0.858 123 P CB -0.222 31.632 31.700 0.257 0.000 0.789 124 G N -0.987 107.846 108.800 0.055 0.000 2.484 124 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 124 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 124 G C 1.515 176.376 174.900 -0.065 0.000 1.130 124 G CA 0.357 45.459 45.100 0.003 0.000 0.784 124 G HN 0.226 nan 8.290 nan 0.000 0.543 125 Q N -0.104 119.643 119.800 -0.090 0.000 2.212 125 Q HA 0.192 4.532 4.340 0.000 0.000 0.199 125 Q C 2.649 178.601 176.000 -0.080 0.000 0.950 125 Q CA 0.419 56.164 55.803 -0.096 0.000 0.863 125 Q CB -0.115 28.555 28.738 -0.113 0.000 0.944 125 Q HN 0.477 nan 8.270 nan 0.000 0.465 126 L N 0.529 121.634 121.223 -0.198 0.000 2.179 126 L HA -0.072 4.268 4.340 0.000 0.000 0.208 126 L C 2.528 179.133 176.870 -0.442 0.000 1.096 126 L CA 0.659 55.304 54.840 -0.326 0.000 0.779 126 L CB -0.363 41.231 42.059 -0.775 0.000 0.922 126 L HN 0.163 nan 8.230 nan 0.000 0.443 127 K N 0.807 120.944 120.400 -0.440 0.000 2.052 127 K HA -0.234 4.086 4.320 0.000 0.000 0.215 127 K C -0.430 176.048 176.600 -0.202 0.000 1.053 127 K CA 2.129 58.293 56.287 -0.205 0.000 0.934 127 K CB -0.948 31.554 32.500 0.003 0.000 0.717 127 K HN 0.118 nan 8.250 nan 0.000 0.450 128 P HA -0.191 nan 4.420 nan 0.000 0.217 128 P C 0.906 177.927 177.300 -0.466 0.000 1.158 128 P CA 1.686 64.530 63.100 -0.427 0.000 0.887 128 P CB -0.108 31.215 31.700 -0.628 0.000 0.792 129 F N -0.615 119.208 119.950 -0.212 0.000 2.186 129 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 129 F C 2.489 178.156 175.800 -0.221 0.000 1.090 129 F CA 1.245 59.103 58.000 -0.236 0.000 1.307 129 F CB -1.261 37.567 39.000 -0.287 0.000 1.019 129 F HN -0.051 nan 8.300 nan 0.000 0.489 130 E N 0.418 120.589 120.200 -0.049 0.000 2.051 130 E HA -0.162 4.188 4.350 0.000 0.000 0.192 130 E C 2.073 178.661 176.600 -0.019 0.000 0.991 130 E CA 2.199 58.593 56.400 -0.011 0.000 0.799 130 E CB -0.583 29.171 29.700 0.090 0.000 0.748 130 E HN 0.249 nan 8.360 nan 0.000 0.449 131 T N 0.930 115.455 114.554 -0.048 0.000 2.708 131 T HA -0.123 4.227 4.350 0.000 0.000 0.266 131 T C 1.878 176.539 174.700 -0.065 0.000 1.037 131 T CA 1.362 63.432 62.100 -0.051 0.000 1.146 131 T CB -0.361 68.463 68.868 -0.074 0.000 0.865 131 T HN 0.116 nan 8.240 nan 0.000 0.435 132 L N 0.192 121.357 121.223 -0.096 0.000 2.042 132 L HA -0.119 4.221 4.340 0.000 0.000 0.210 132 L C 2.465 179.295 176.870 -0.067 0.000 1.076 132 L CA 0.853 55.640 54.840 -0.087 0.000 0.749 132 L CB -0.485 41.512 42.059 -0.104 0.000 0.893 132 L HN 0.213 nan 8.230 nan 0.000 0.432 133 L N -0.129 121.048 121.223 -0.077 0.000 2.042 133 L HA -0.220 4.120 4.340 0.000 0.000 0.210 133 L C 2.891 179.742 176.870 -0.032 0.000 1.076 133 L CA 2.227 57.022 54.840 -0.074 0.000 0.749 133 L CB -0.817 41.178 42.059 -0.107 0.000 0.893 133 L HN 0.410 nan 8.230 nan 0.000 0.432 134 S N -1.661 114.026 115.700 -0.023 0.000 2.447 134 S HA -0.204 4.266 4.470 0.000 0.000 0.233 134 S C 1.608 176.202 174.600 -0.010 0.000 1.006 134 S CA 0.831 59.026 58.200 -0.009 0.000 0.957 134 S CB -0.499 62.699 63.200 -0.003 0.000 0.773 134 S HN 0.652 nan 8.310 nan 0.000 0.507 135 Q N 1.032 120.821 119.800 -0.018 0.000 2.403 135 Q HA 0.228 4.568 4.340 0.000 0.000 0.203 135 Q C 0.242 176.237 176.000 -0.009 0.000 0.932 135 Q CA 0.088 55.882 55.803 -0.016 0.000 0.945 135 Q CB -0.135 28.588 28.738 -0.025 0.000 1.045 135 Q HN 0.688 nan 8.270 nan 0.000 0.511 136 N N 1.018 119.716 118.700 -0.004 0.000 2.564 136 N HA 0.051 4.791 4.740 0.000 0.000 0.248 136 N C -0.766 174.755 175.510 0.018 0.000 0.986 136 N CA -0.051 53.004 53.050 0.008 0.000 0.921 136 N CB 0.423 38.919 38.487 0.014 0.000 1.136 136 N HN 0.033 nan 8.380 nan 0.000 0.509 137 Q N 2.056 121.866 119.800 0.017 0.000 2.437 137 Q HA -0.221 4.119 4.340 0.000 0.000 0.274 137 Q C 0.608 176.618 176.000 0.017 0.000 1.165 137 Q CA 0.805 56.619 55.803 0.019 0.000 0.925 137 Q CB -1.438 27.318 28.738 0.030 0.000 1.327 137 Q HN 1.045 nan 8.270 nan 0.000 0.505 138 G N -1.525 107.281 108.800 0.011 0.000 2.221 138 G HA2 -0.151 3.809 3.960 0.000 0.000 0.265 138 G HA3 -0.151 3.809 3.960 0.000 0.000 0.265 138 G C 0.688 175.595 174.900 0.012 0.000 1.041 138 G CA 0.602 45.708 45.100 0.009 0.000 0.807 138 G HN 1.482 nan 8.290 nan 0.000 0.502 139 G N -0.942 107.867 108.800 0.014 0.000 2.233 139 G HA2 -0.374 3.586 3.960 0.000 0.000 0.270 139 G HA3 -0.374 3.586 3.960 0.000 0.000 0.270 139 G C 1.124 176.038 174.900 0.022 0.000 1.011 139 G CA 1.605 46.715 45.100 0.018 0.000 0.762 139 G HN 0.909 nan 8.290 nan 0.000 0.511 140 K N -0.427 119.985 120.400 0.020 0.000 2.228 140 K HA 0.073 4.393 4.320 0.000 0.000 0.202 140 K C 2.166 178.764 176.600 -0.003 0.000 1.051 140 K CA 1.408 57.700 56.287 0.008 0.000 0.960 140 K CB 0.017 32.526 32.500 0.015 0.000 0.743 140 K HN 0.672 nan 8.250 nan 0.000 0.458 141 T N -2.474 112.103 114.554 0.039 0.000 2.849 141 T HA 0.319 4.669 4.350 0.000 0.000 0.272 141 T C 0.579 175.306 174.700 0.046 0.000 1.046 141 T CA -0.856 61.297 62.100 0.088 0.000 0.983 141 T CB 0.026 69.047 68.868 0.254 0.000 1.721 141 T HN -0.124 nan 8.240 nan 0.000 0.594 142 F N -0.204 119.778 119.950 0.053 0.000 2.266 142 F HA 0.321 4.848 4.527 0.000 0.000 0.287 142 F C 2.030 177.903 175.800 0.120 0.000 1.255 142 F CA -0.822 57.255 58.000 0.129 0.000 1.201 142 F CB -0.070 38.934 39.000 0.007 0.000 1.450 142 F HN 0.384 nan 8.300 nan 0.000 0.510 143 I N 0.397 121.150 120.570 0.306 0.000 2.142 143 I HA -0.090 4.080 4.170 0.000 0.000 0.240 143 I C 0.333 176.473 176.117 0.039 0.000 1.078 143 I CA 1.516 62.846 61.300 0.050 0.000 1.343 143 I CB -0.141 37.831 38.000 -0.047 0.000 1.046 143 I HN 0.058 nan 8.210 nan 0.000 0.405 144 V N 2.526 122.466 119.914 0.043 0.000 2.325 144 V HA 0.733 4.853 4.120 0.000 0.000 0.280 144 V C 0.367 176.472 176.094 0.018 0.000 1.016 144 V CA -0.295 62.009 62.300 0.007 0.000 0.818 144 V CB -0.269 31.532 31.823 -0.037 0.000 1.019 144 V HN 0.783 nan 8.190 nan 0.000 0.434 145 G N 5.138 113.960 108.800 0.037 0.000 2.698 145 G HA2 -0.252 3.708 3.960 0.000 0.000 0.233 145 G HA3 -0.252 3.708 3.960 0.000 0.000 0.233 145 G C 0.278 175.222 174.900 0.072 0.000 1.352 145 G CA 0.568 45.686 45.100 0.031 0.000 0.879 145 G HN 1.047 nan 8.290 nan 0.000 0.567 146 D N -0.499 119.916 120.400 0.025 0.000 2.305 146 D HA 0.166 4.806 4.640 0.000 0.000 0.206 146 D C 1.253 177.373 176.300 -0.300 0.000 0.974 146 D CA 1.337 55.364 54.000 0.046 0.000 0.871 146 D CB -0.006 40.820 40.800 0.042 0.000 0.947 146 D HN 0.944 nan 8.370 nan 0.000 0.516 147 Q N 0.416 120.018 119.800 -0.330 0.000 2.299 147 Q HA 0.278 4.618 4.340 0.000 0.000 0.246 147 Q C -0.311 175.260 176.000 -0.715 0.000 0.935 147 Q CA -0.790 54.726 55.803 -0.479 0.000 0.887 147 Q CB 1.597 30.196 28.738 -0.231 0.000 1.223 147 Q HN 0.377 nan 8.270 nan 0.000 0.439 148 I N 2.161 122.228 120.570 -0.839 0.000 2.612 148 I HA 0.357 4.527 4.170 0.000 0.000 0.295 148 I C -0.526 175.393 176.117 -0.330 0.000 1.011 148 I CA -0.136 60.751 61.300 -0.689 0.000 1.326 148 I CB 1.072 38.721 38.000 -0.584 0.000 1.427 148 I HN 1.044 nan 8.210 nan 0.000 0.537 149 S N 4.617 120.136 115.700 -0.303 0.000 2.709 149 S HA 0.360 4.830 4.470 0.000 0.000 0.302 149 S C 0.533 175.016 174.600 -0.195 0.000 1.127 149 S CA -0.670 57.394 58.200 -0.228 0.000 0.905 149 S CB 1.105 64.100 63.200 -0.342 0.000 1.151 149 S HN 0.667 nan 8.310 nan 0.000 0.510 150 F N -0.090 119.816 119.950 -0.074 0.000 2.269 150 F HA 0.229 4.756 4.527 -0.000 0.000 0.301 150 F C 2.141 177.926 175.800 -0.025 0.000 1.082 150 F CA 0.699 58.708 58.000 0.014 0.000 1.360 150 F CB -0.931 37.996 39.000 -0.121 0.000 1.041 150 F HN 0.618 nan 8.300 nan 0.000 0.512 151 A N 1.032 123.363 122.820 -0.815 0.000 1.968 151 A HA 0.181 4.501 4.320 0.000 0.000 0.217 151 A C 2.440 179.893 177.584 -0.218 0.000 1.169 151 A CA 1.206 52.938 52.037 -0.509 0.000 0.638 151 A CB -1.278 17.323 19.000 -0.667 0.000 0.812 151 A HN 0.522 nan 8.150 nan 0.000 0.446 152 A N -1.039 121.641 122.820 -0.235 0.000 1.933 152 A HA -0.043 4.277 4.320 0.000 0.000 0.218 152 A C 2.037 179.548 177.584 -0.121 0.000 1.175 152 A CA 1.513 53.485 52.037 -0.108 0.000 0.628 152 A CB -0.737 18.168 19.000 -0.158 0.000 0.814 152 A HN 0.561 nan 8.150 nan 0.000 0.444 153 Y N -0.161 120.140 120.300 0.002 0.000 2.220 153 Y HA -0.139 4.411 4.550 -0.000 0.000 0.291 153 Y C 2.342 178.234 175.900 -0.014 0.000 1.129 153 Y CA 1.114 59.205 58.100 -0.016 0.000 1.161 153 Y CB -0.823 37.608 38.460 -0.048 0.000 0.997 153 Y HN 0.468 nan 8.280 nan 0.000 0.522 154 N N 0.051 118.831 118.700 0.133 0.000 2.084 154 N HA -0.211 4.529 4.740 0.000 0.000 0.190 154 N C 1.886 177.394 175.510 -0.002 0.000 1.030 154 N CA 0.982 54.069 53.050 0.061 0.000 0.849 154 N CB -0.201 38.322 38.487 0.059 0.000 1.012 154 N HN 0.211 nan 8.380 nan 0.000 0.423 155 L N 1.045 122.245 121.223 -0.038 0.000 2.046 155 L HA -0.075 4.265 4.340 0.000 0.000 0.208 155 L C 2.101 178.954 176.870 -0.028 0.000 1.077 155 L CA 1.183 55.946 54.840 -0.129 0.000 0.747 155 L CB -0.855 41.098 42.059 -0.177 0.000 0.896 155 L HN 0.250 nan 8.230 nan 0.000 0.432 156 L N 0.056 121.333 121.223 0.091 0.000 2.013 156 L HA -0.277 4.063 4.340 0.000 0.000 0.212 156 L C 2.177 179.080 176.870 0.055 0.000 1.073 156 L CA 2.465 57.358 54.840 0.088 0.000 0.753 156 L CB -1.064 41.020 42.059 0.042 0.000 0.890 156 L HN 0.577 nan 8.230 nan 0.000 0.432 157 D N -1.250 119.185 120.400 0.059 0.000 2.117 157 D HA -0.235 4.405 4.640 0.000 0.000 0.197 157 D C 2.157 178.464 176.300 0.011 0.000 0.987 157 D CA 1.359 55.395 54.000 0.061 0.000 0.829 157 D CB -0.172 40.672 40.800 0.072 0.000 0.961 157 D HN 0.321 nan 8.370 nan 0.000 0.460 158 L N 0.108 121.314 121.223 -0.029 0.000 2.042 158 L HA -0.081 4.259 4.340 0.000 0.000 0.210 158 L C 2.124 179.021 176.870 0.044 0.000 1.076 158 L CA 1.515 56.330 54.840 -0.043 0.000 0.749 158 L CB -0.420 41.546 42.059 -0.155 0.000 0.893 158 L HN 0.196 nan 8.230 nan 0.000 0.432 159 L N -1.521 119.683 121.223 -0.032 0.000 2.056 159 L HA -0.210 4.130 4.340 0.000 0.000 0.207 159 L C 2.521 179.437 176.870 0.076 0.000 1.078 159 L CA 1.103 55.944 54.840 0.001 0.000 0.749 159 L CB -0.605 41.446 42.059 -0.012 0.000 0.901 159 L HN 0.294 nan 8.230 nan 0.000 0.433 160 L N 0.394 121.655 121.223 0.064 0.000 2.012 160 L HA -0.247 4.093 4.340 0.000 0.000 0.210 160 L C 2.586 179.492 176.870 0.061 0.000 1.073 160 L CA 1.704 56.590 54.840 0.076 0.000 0.748 160 L CB -0.569 41.550 42.059 0.100 0.000 0.891 160 L HN 0.368 nan 8.230 nan 0.000 0.431 161 I N -3.626 116.946 120.570 0.004 0.000 2.676 161 I HA -0.218 3.952 4.170 0.000 0.000 0.259 161 I C 1.971 178.014 176.117 -0.123 0.000 1.194 161 I CA 1.372 62.614 61.300 -0.097 0.000 1.473 161 I CB -0.638 37.172 38.000 -0.317 0.000 1.096 161 I HN 0.223 nan 8.210 nan 0.000 0.443 162 H N 1.172 120.226 119.070 -0.027 0.000 2.535 162 H HA 0.102 4.658 4.556 0.000 0.000 0.273 162 H C 2.008 177.391 175.328 0.092 0.000 0.983 162 H CA 0.769 56.859 56.048 0.069 0.000 1.238 162 H CB 0.178 29.977 29.762 0.062 0.000 1.412 162 H HN 0.362 nan 8.280 nan 0.000 0.562 163 E N 0.111 120.403 120.200 0.152 0.000 2.107 163 E HA -0.083 4.267 4.350 0.000 0.000 0.191 163 E C 2.089 178.747 176.600 0.096 0.000 0.982 163 E CA 0.733 57.205 56.400 0.120 0.000 0.809 163 E CB 0.095 29.853 29.700 0.096 0.000 0.756 163 E HN 0.294 nan 8.360 nan 0.000 0.459 164 V N 1.354 121.316 119.914 0.079 0.000 2.591 164 V HA -0.178 3.942 4.120 0.000 0.000 0.249 164 V C 2.298 178.440 176.094 0.081 0.000 1.053 164 V CA 0.862 63.202 62.300 0.066 0.000 1.068 164 V CB -0.278 31.575 31.823 0.050 0.000 0.689 164 V HN 0.132 nan 8.190 nan 0.000 0.462 165 L N 0.690 121.970 121.223 0.094 0.000 2.007 165 L HA 0.241 4.581 4.340 0.000 0.000 0.205 165 L C 1.355 178.288 176.870 0.106 0.000 1.073 165 L CA 2.108 57.012 54.840 0.106 0.000 0.744 165 L CB -0.356 41.761 42.059 0.095 0.000 0.898 165 L HN 0.203 nan 8.230 nan 0.000 0.435 166 A N -0.101 122.801 122.820 0.137 0.000 2.842 166 A HA 0.601 4.921 4.320 0.000 0.000 0.339 166 A C -2.514 175.142 177.584 0.121 0.000 1.177 166 A CA -1.367 50.750 52.037 0.133 0.000 0.797 166 A CB -0.341 18.767 19.000 0.179 0.000 1.094 166 A HN 0.127 nan 8.150 nan 0.000 0.474 167 P HA 0.212 nan 4.420 nan 0.000 0.262 167 P C 1.168 178.516 177.300 0.080 0.000 1.182 167 P CA 2.156 65.304 63.100 0.080 0.000 0.761 167 P CB 0.674 32.410 31.700 0.061 0.000 0.795 168 G N 2.600 111.449 108.800 0.083 0.000 2.143 168 G HA2 -0.350 3.610 3.960 0.000 0.000 0.249 168 G HA3 -0.350 3.610 3.960 0.000 0.000 0.249 168 G C 0.996 175.955 174.900 0.098 0.000 0.981 168 G CA 0.166 45.311 45.100 0.075 0.000 0.665 168 G HN 0.719 nan 8.290 nan 0.000 0.528 169 C N -1.429 117.954 119.300 0.137 0.000 2.491 169 C HA 0.524 4.984 4.460 0.000 0.000 0.277 169 C C 2.185 177.340 174.990 0.275 0.000 1.455 169 C CA 0.889 60.020 59.018 0.189 0.000 1.758 169 C CB -0.763 27.104 27.740 0.212 0.000 1.745 169 C HN 0.275 nan 8.230 nan 0.000 0.558 170 L N 1.024 122.381 121.223 0.223 0.000 2.585 170 L HA 0.206 4.546 4.340 0.000 0.000 0.226 170 L C 1.870 178.845 176.870 0.175 0.000 1.113 170 L CA 1.144 56.154 54.840 0.283 0.000 0.876 170 L CB -0.635 41.535 42.059 0.185 0.000 1.072 170 L HN 0.213 nan 8.230 nan 0.000 0.468 171 D N 0.432 120.877 120.400 0.074 0.000 2.182 171 D HA -0.154 4.486 4.640 0.000 0.000 0.201 171 D C 1.937 178.174 176.300 -0.106 0.000 0.986 171 D CA 1.455 55.453 54.000 -0.004 0.000 0.847 171 D CB 0.177 40.970 40.800 -0.011 0.000 0.942 171 D HN 0.323 nan 8.370 nan 0.000 0.467 172 A N -0.479 122.176 122.820 -0.276 0.000 2.251 172 A HA 0.096 4.416 4.320 0.000 0.000 0.209 172 A C 0.068 177.123 177.584 -0.881 0.000 1.187 172 A CA -0.039 51.641 52.037 -0.595 0.000 0.823 172 A CB -0.233 18.295 19.000 -0.787 0.000 0.846 172 A HN 0.047 nan 8.150 nan 0.000 0.486 173 F N -0.126 119.830 119.950 0.009 0.000 2.660 173 F HA 0.309 4.836 4.527 0.000 0.000 0.352 173 F C -1.705 174.101 175.800 0.009 0.000 1.257 173 F CA -2.434 55.570 58.000 0.007 0.000 1.200 173 F CB 1.307 40.313 39.000 0.009 0.000 1.473 173 F HN 0.013 nan 8.300 nan 0.000 0.561 174 P HA -0.198 nan 4.420 nan 0.000 0.218 174 P C 1.712 179.061 177.300 0.080 0.000 1.148 174 P CA 1.152 64.291 63.100 0.066 0.000 0.822 174 P CB 0.785 32.501 31.700 0.026 0.000 0.784 175 L N -0.636 120.644 121.223 0.094 0.000 2.027 175 L HA -0.061 4.279 4.340 0.000 0.000 0.206 175 L C 2.823 179.743 176.870 0.084 0.000 1.074 175 L CA 1.547 56.429 54.840 0.071 0.000 0.745 175 L CB -1.716 40.372 42.059 0.049 0.000 0.898 175 L HN -0.119 nan 8.230 nan 0.000 0.433 176 L N -1.617 119.662 121.223 0.094 0.000 2.131 176 L HA -0.197 4.143 4.340 0.000 0.000 0.210 176 L C 2.436 179.390 176.870 0.140 0.000 1.092 176 L CA 0.979 55.864 54.840 0.075 0.000 0.759 176 L CB -0.560 41.515 42.059 0.027 0.000 0.903 176 L HN 0.214 nan 8.230 nan 0.000 0.435 177 S N 0.058 115.834 115.700 0.126 0.000 2.368 177 S HA -0.132 4.338 4.470 0.000 0.000 0.224 177 S C 2.222 176.866 174.600 0.074 0.000 1.029 177 S CA 1.160 59.419 58.200 0.098 0.000 0.988 177 S CB -0.265 62.985 63.200 0.083 0.000 0.838 177 S HN 0.495 nan 8.310 nan 0.000 0.462 178 A N 0.486 123.348 122.820 0.071 0.000 1.933 178 A HA -0.097 4.223 4.320 0.000 0.000 0.218 178 A C 1.923 179.524 177.584 0.029 0.000 1.175 178 A CA 1.397 53.456 52.037 0.036 0.000 0.628 178 A CB -0.872 18.147 19.000 0.032 0.000 0.814 178 A HN 0.556 nan 8.150 nan 0.000 0.444 179 Y N 0.759 121.014 120.300 -0.074 0.000 2.089 179 Y HA -0.218 4.332 4.550 -0.000 0.000 0.282 179 Y C 2.414 178.243 175.900 -0.119 0.000 1.139 179 Y CA 2.102 60.130 58.100 -0.121 0.000 1.123 179 Y CB -0.543 37.855 38.460 -0.102 0.000 0.980 179 Y HN 0.067 nan 8.280 nan 0.000 0.493 180 V N 0.183 120.112 119.914 0.025 0.000 2.252 180 V HA -0.336 3.784 4.120 0.000 0.000 0.249 180 V C 2.629 178.653 176.094 -0.117 0.000 1.056 180 V CA 2.122 64.384 62.300 -0.063 0.000 1.022 180 V CB -1.691 30.153 31.823 0.035 0.000 0.641 180 V HN 0.647 nan 8.190 nan 0.000 0.445 181 G N -0.798 107.961 108.800 -0.068 0.000 2.442 181 G HA2 -0.302 3.658 3.960 0.000 0.000 0.219 181 G HA3 -0.302 3.658 3.960 0.000 0.000 0.219 181 G C 1.721 176.550 174.900 -0.118 0.000 1.141 181 G CA 1.001 46.059 45.100 -0.070 0.000 0.763 181 G HN 0.438 nan 8.290 nan 0.000 0.554 182 R N -0.618 119.774 120.500 -0.179 0.000 2.070 182 R HA -0.020 4.320 4.340 0.000 0.000 0.232 182 R C 2.499 178.631 176.300 -0.279 0.000 1.138 182 R CA 1.216 57.175 56.100 -0.235 0.000 0.936 182 R CB -0.352 29.759 30.300 -0.316 0.000 0.839 182 R HN 0.298 nan 8.270 nan 0.000 0.429 183 L N 0.471 121.451 121.223 -0.404 0.000 2.093 183 L HA -0.077 4.263 4.340 0.000 0.000 0.208 183 L C 2.346 179.126 176.870 -0.150 0.000 1.085 183 L CA 1.572 56.214 54.840 -0.329 0.000 0.755 183 L CB -0.568 41.208 42.059 -0.472 0.000 0.904 183 L HN 0.109 nan 8.230 nan 0.000 0.435 184 S N -0.493 115.126 115.700 -0.135 0.000 2.447 184 S HA -0.085 4.385 4.470 0.000 0.000 0.233 184 S C 2.079 176.653 174.600 -0.043 0.000 1.006 184 S CA 0.870 59.031 58.200 -0.066 0.000 0.957 184 S CB -0.317 62.850 63.200 -0.055 0.000 0.773 184 S HN 0.478 nan 8.310 nan 0.000 0.507 185 A N 1.411 124.196 122.820 -0.059 0.000 2.067 185 A HA 0.100 4.420 4.320 0.000 0.000 0.217 185 A C 1.045 178.621 177.584 -0.013 0.000 1.156 185 A CA 0.129 52.145 52.037 -0.036 0.000 0.683 185 A CB -0.163 18.808 19.000 -0.048 0.000 0.808 185 A HN 0.368 nan 8.150 nan 0.000 0.455 186 R N 0.483 120.979 120.500 -0.007 0.000 2.502 186 R HA 0.114 4.454 4.340 0.000 0.000 0.292 186 R C -1.794 174.530 176.300 0.040 0.000 0.998 186 R CA -1.011 55.108 56.100 0.031 0.000 1.056 186 R CB 0.009 30.349 30.300 0.066 0.000 0.939 186 R HN 0.187 nan 8.270 nan 0.000 0.411 187 P HA -0.299 nan 4.420 nan 0.000 0.214 187 P C 0.440 177.772 177.300 0.054 0.000 1.164 187 P CA 1.631 64.755 63.100 0.041 0.000 0.942 187 P CB 0.186 31.909 31.700 0.038 0.000 0.791 188 K N -0.932 119.505 120.400 0.063 0.000 2.103 188 K HA -0.130 4.190 4.320 0.000 0.000 0.207 188 K C 2.208 178.869 176.600 0.102 0.000 1.048 188 K CA 1.063 57.396 56.287 0.076 0.000 0.930 188 K CB -0.778 31.762 32.500 0.066 0.000 0.716 188 K HN 0.148 nan 8.250 nan 0.000 0.444 189 L N 1.374 122.653 121.223 0.093 0.000 2.044 189 L HA -0.180 4.160 4.340 0.000 0.000 0.205 189 L C 2.593 179.525 176.870 0.104 0.000 1.075 189 L CA 1.364 56.271 54.840 0.111 0.000 0.747 189 L CB -0.220 41.899 42.059 0.101 0.000 0.903 189 L HN 0.146 nan 8.230 nan 0.000 0.435 190 K N 0.032 120.466 120.400 0.056 0.000 2.044 190 K HA -0.251 4.069 4.320 0.000 0.000 0.210 190 K C 1.901 178.518 176.600 0.029 0.000 1.049 190 K CA 1.736 58.037 56.287 0.024 0.000 0.927 190 K CB -0.177 32.333 32.500 0.018 0.000 0.713 190 K HN 0.416 nan 8.250 nan 0.000 0.443 191 A N 0.354 123.211 122.820 0.062 0.000 1.972 191 A HA -0.137 4.183 4.320 0.000 0.000 0.219 191 A C 1.949 179.588 177.584 0.092 0.000 1.169 191 A CA 1.249 53.326 52.037 0.066 0.000 0.635 191 A CB -0.669 18.378 19.000 0.077 0.000 0.810 191 A HN 0.553 nan 8.150 nan 0.000 0.446 192 F N 0.535 120.474 119.950 -0.017 0.000 2.128 192 F HA -0.011 4.516 4.527 0.000 0.000 0.295 192 F C 1.824 177.562 175.800 -0.104 0.000 1.100 192 F CA 1.381 59.373 58.000 -0.013 0.000 1.260 192 F CB -0.330 38.676 39.000 0.010 0.000 1.009 192 F HN 0.113 nan 8.300 nan 0.000 0.476 193 L N 0.261 121.296 121.223 -0.314 0.000 2.127 193 L HA -0.173 4.167 4.340 0.000 0.000 0.211 193 L C 2.393 179.114 176.870 -0.248 0.000 1.089 193 L CA 1.183 55.638 54.840 -0.641 0.000 0.757 193 L CB -1.136 40.690 42.059 -0.388 0.000 0.899 193 L HN 0.275 nan 8.230 nan 0.000 0.434 194 A N -0.562 122.187 122.820 -0.117 0.000 2.278 194 A HA 0.109 4.429 4.320 0.000 0.000 0.212 194 A C 1.099 178.666 177.584 -0.028 0.000 1.213 194 A CA 0.277 52.295 52.037 -0.032 0.000 0.840 194 A CB -0.355 18.638 19.000 -0.012 0.000 0.866 194 A HN 0.409 nan 8.150 nan 0.000 0.489 195 S N -1.242 114.412 115.700 -0.077 0.000 2.654 195 S HA 0.518 4.988 4.470 0.000 0.000 0.283 195 S C -2.022 172.557 174.600 -0.035 0.000 1.180 195 S CA -1.244 56.925 58.200 -0.052 0.000 1.021 195 S CB 1.504 64.667 63.200 -0.061 0.000 1.018 195 S HN -0.009 nan 8.310 nan 0.000 0.532 196 P HA -0.087 nan 4.420 nan 0.000 0.216 196 P C 1.362 178.657 177.300 -0.008 0.000 1.150 196 P CA 1.004 64.099 63.100 -0.009 0.000 0.837 196 P CB 0.054 31.752 31.700 -0.004 0.000 0.786 197 E N -1.704 118.496 120.200 -0.000 0.000 2.130 197 E HA -0.251 4.099 4.350 0.000 0.000 0.196 197 E C 1.713 178.339 176.600 0.042 0.000 0.998 197 E CA 1.173 57.598 56.400 0.042 0.000 0.806 197 E CB -0.284 29.472 29.700 0.093 0.000 0.738 197 E HN 0.276 nan 8.360 nan 0.000 0.459 198 Y N -0.336 119.828 120.300 -0.226 0.000 2.266 198 Y HA -0.033 4.517 4.550 0.000 0.000 0.294 198 Y C 2.027 177.849 175.900 -0.129 0.000 1.127 198 Y CA 0.851 58.792 58.100 -0.264 0.000 1.140 198 Y CB -0.142 37.921 38.460 -0.663 0.000 1.071 198 Y HN -0.155 nan 8.280 nan 0.000 0.525 199 V N 1.486 121.363 119.914 -0.062 0.000 2.392 199 V HA -0.307 3.813 4.120 0.000 0.000 0.249 199 V C 1.393 177.414 176.094 -0.122 0.000 1.059 199 V CA 2.125 64.367 62.300 -0.096 0.000 1.051 199 V CB -0.726 31.101 31.823 0.007 0.000 0.658 199 V HN 0.476 nan 8.190 nan 0.000 0.455 200 N N -0.001 118.650 118.700 -0.081 0.000 2.461 200 N HA 0.095 4.835 4.740 0.000 0.000 0.188 200 N C 0.081 175.550 175.510 -0.067 0.000 1.134 200 N CA 0.224 53.238 53.050 -0.059 0.000 0.878 200 N CB 0.153 38.624 38.487 -0.028 0.000 0.972 200 N HN 0.322 nan 8.380 nan 0.000 0.456 201 L N 2.632 123.788 121.223 -0.113 0.000 2.295 201 L HA 0.396 4.736 4.340 0.000 0.000 0.285 201 L C -2.049 174.754 176.870 -0.112 0.000 1.035 201 L CA -2.052 52.736 54.840 -0.087 0.000 0.806 201 L CB 1.318 43.337 42.059 -0.066 0.000 1.214 201 L HN -0.062 nan 8.230 nan 0.000 0.426 202 P HA 0.172 nan 4.420 nan 0.000 0.274 202 P C 1.010 178.280 177.300 -0.050 0.000 1.231 202 P CA -0.212 62.847 63.100 -0.069 0.000 0.790 202 P CB 1.210 32.874 31.700 -0.059 0.000 0.951 203 I N 0.932 121.474 120.570 -0.047 0.000 2.142 203 I HA -0.234 3.936 4.170 0.000 0.000 0.240 203 I C 1.110 177.266 176.117 0.065 0.000 1.078 203 I CA 1.661 62.965 61.300 0.006 0.000 1.343 203 I CB -0.474 37.541 38.000 0.025 0.000 1.046 203 I HN 0.456 nan 8.210 nan 0.000 0.405 204 N N -0.708 118.006 118.700 0.023 0.000 2.741 204 N HA 0.384 5.124 4.740 0.000 0.000 0.310 204 N C 0.607 176.111 175.510 -0.011 0.000 1.295 204 N CA -0.111 52.963 53.050 0.040 0.000 0.893 204 N CB 0.905 39.343 38.487 -0.081 0.000 1.247 204 N HN 0.015 nan 8.380 nan 0.000 0.596 205 G N -0.782 108.041 108.800 0.038 0.000 3.126 205 G HA2 -0.075 3.885 3.960 0.000 0.000 0.224 205 G HA3 -0.075 3.885 3.960 0.000 0.000 0.224 205 G C 0.358 175.224 174.900 -0.057 0.000 1.142 205 G CA -0.050 45.030 45.100 -0.032 0.000 0.759 205 G HN 0.653 nan 8.290 nan 0.000 0.550 206 N N -0.245 118.377 118.700 -0.131 0.000 2.214 206 N HA 0.193 4.933 4.740 0.000 0.000 0.214 206 N C 1.297 176.677 175.510 -0.217 0.000 1.132 206 N CA 0.028 52.977 53.050 -0.169 0.000 0.856 206 N CB 0.065 38.406 38.487 -0.243 0.000 1.020 206 N HN 0.257 nan 8.380 nan 0.000 0.509 207 G N 0.288 108.967 108.800 -0.202 0.000 2.160 207 G HA2 -0.304 3.656 3.960 0.000 0.000 0.251 207 G HA3 -0.304 3.656 3.960 0.000 0.000 0.251 207 G C -0.506 174.219 174.900 -0.292 0.000 1.008 207 G CA 0.360 45.339 45.100 -0.201 0.000 0.724 207 G HN 0.506 nan 8.290 nan 0.000 0.514 208 K N -0.041 120.121 120.400 -0.397 0.000 2.316 208 K HA 0.655 4.975 4.320 0.000 0.000 0.251 208 K C 0.271 176.612 176.600 -0.432 0.000 0.934 208 K CA -0.685 55.240 56.287 -0.603 0.000 0.802 208 K CB 1.676 33.594 32.500 -0.970 0.000 1.171 208 K HN 0.573 nan 8.250 nan 0.000 0.426 209 Q N 0.000 119.605 119.800 -0.326 0.000 2.315 209 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 209 Q CA 0.000 55.770 55.803 -0.055 0.000 1.022 209 Q CB 0.000 28.719 28.738 -0.032 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481