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 3csi_1_C DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYVSLIYTN YEVGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ADYNLLDLLL 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 0.000 177.241 177.300 -0.099 0.000 1.155 1 P CA 0.000 63.077 63.100 -0.038 0.000 0.800 1 P CB 0.000 31.715 31.700 0.025 0.000 0.726 2 P HA -0.037 nan 4.420 nan 0.000 0.221 2 P C -0.365 176.697 177.300 -0.396 0.000 1.150 2 P CA 1.159 64.049 63.100 -0.351 0.000 0.800 2 P CB 0.171 31.542 31.700 -0.548 0.000 0.787 3 Y N -0.168 120.102 120.300 -0.050 0.000 2.360 3 Y HA 0.489 5.039 4.550 -0.001 0.000 0.337 3 Y C 0.627 176.430 175.900 -0.163 0.000 1.039 3 Y CA -0.686 57.296 58.100 -0.197 0.000 1.109 3 Y CB 1.373 39.834 38.460 0.003 0.000 1.201 3 Y HN -0.324 nan 8.280 nan 0.000 0.458 4 T N 2.843 117.257 114.554 -0.232 0.000 2.841 4 T HA 0.470 4.819 4.350 -0.002 0.000 0.285 4 T C -0.902 173.711 174.700 -0.146 0.000 0.991 4 T CA -0.687 61.358 62.100 -0.091 0.000 0.966 4 T CB 1.256 70.067 68.868 -0.096 0.000 0.962 4 T HN 0.281 nan 8.240 nan 0.000 0.438 5 V N 3.900 123.900 119.914 0.143 0.000 2.383 5 V HA 0.373 4.492 4.120 -0.002 0.000 0.275 5 V C -0.075 176.105 176.094 0.144 0.000 1.036 5 V CA -0.614 61.805 62.300 0.199 0.000 0.889 5 V CB 1.382 33.367 31.823 0.269 0.000 0.985 5 V HN 0.723 nan 8.190 nan 0.000 0.459 6 V N 6.640 126.612 119.914 0.097 0.000 2.311 6 V HA 0.527 4.646 4.120 -0.002 0.000 0.275 6 V C -0.714 175.446 176.094 0.110 0.000 1.022 6 V CA -0.473 61.870 62.300 0.071 0.000 0.830 6 V CB 0.736 32.576 31.823 0.028 0.000 1.012 6 V HN 0.762 nan 8.190 nan 0.000 0.452 7 Y N 4.224 124.457 120.300 -0.113 0.000 2.670 7 Y HA 0.652 5.201 4.550 -0.002 0.000 0.334 7 Y C -0.506 175.237 175.900 -0.262 0.000 1.185 7 Y CA -2.227 55.750 58.100 -0.205 0.000 1.053 7 Y CB 1.569 40.013 38.460 -0.027 0.000 1.298 7 Y HN 0.480 nan 8.280 nan 0.000 0.459 8 F N 3.854 123.450 119.950 -0.590 0.000 2.535 8 F HA 0.266 4.793 4.527 -0.001 0.000 0.332 8 F C -1.681 173.909 175.800 -0.351 0.000 1.208 8 F CA -1.374 56.312 58.000 -0.524 0.000 1.330 8 F CB -0.092 38.508 39.000 -0.666 0.000 1.167 8 F HN 0.192 nan 8.300 nan 0.000 0.597 9 P HA 0.196 nan 4.420 nan 0.000 0.238 9 P C -1.083 176.220 177.300 0.004 0.000 1.794 9 P CA 0.142 63.256 63.100 0.023 0.000 1.088 9 P CB 0.091 31.811 31.700 0.032 0.000 1.923 10 V N 0.104 120.026 119.914 0.013 0.000 3.216 10 V HA 0.466 4.585 4.120 -0.002 0.000 0.302 10 V C 1.164 177.373 176.094 0.192 0.000 1.286 10 V CA -1.159 61.169 62.300 0.047 0.000 1.048 10 V CB 2.341 34.170 31.823 0.009 0.000 1.081 10 V HN 0.047 nan 8.190 nan 0.000 0.442 11 R N 1.613 122.200 120.500 0.146 0.000 2.056 11 R HA 0.284 4.623 4.340 -0.002 0.000 0.227 11 R C 1.790 178.271 176.300 0.301 0.000 1.149 11 R CA 1.363 57.571 56.100 0.180 0.000 0.937 11 R CB -0.842 29.478 30.300 0.033 0.000 0.835 11 R HN 1.456 nan 8.270 nan 0.000 0.430 12 G N 1.414 110.375 108.800 0.269 0.000 2.684 12 G HA2 -0.415 3.544 3.960 -0.002 0.000 0.342 12 G HA3 -0.415 3.544 3.960 -0.002 0.000 0.342 12 G C 0.578 175.606 174.900 0.214 0.000 1.316 12 G CA 1.027 46.315 45.100 0.314 0.000 0.994 12 G HN 0.413 nan 8.290 nan 0.000 0.541 13 R N -0.674 119.936 120.500 0.183 0.000 2.328 13 R HA 0.207 4.546 4.340 -0.002 0.000 0.200 13 R C 1.751 177.922 176.300 -0.215 0.000 0.983 13 R CA 0.671 56.758 56.100 -0.021 0.000 1.062 13 R CB -0.328 29.963 30.300 -0.014 0.000 0.956 13 R HN 0.383 nan 8.270 nan 0.000 0.479 14 C N -0.956 118.201 119.300 -0.238 0.000 3.070 14 C HA 0.299 4.758 4.460 -0.002 0.000 0.280 14 C C 2.381 177.343 174.990 -0.047 0.000 1.264 14 C CA -0.229 58.646 59.018 -0.238 0.000 1.690 14 C CB 0.143 27.700 27.740 -0.306 0.000 2.049 14 C HN 0.533 nan 8.230 nan 0.000 0.636 15 A N 1.185 124.044 122.820 0.065 0.000 1.898 15 A HA 0.074 4.393 4.320 -0.002 0.000 0.216 15 A C 2.342 179.991 177.584 0.108 0.000 1.181 15 A CA 2.007 54.156 52.037 0.187 0.000 0.620 15 A CB -0.738 18.398 19.000 0.228 0.000 0.819 15 A HN 0.526 nan 8.150 nan 0.000 0.442 16 A N 0.358 123.192 122.820 0.023 0.000 1.877 16 A HA 0.004 4.323 4.320 -0.002 0.000 0.216 16 A C 2.144 179.624 177.584 -0.173 0.000 1.186 16 A CA 1.712 53.742 52.037 -0.012 0.000 0.620 16 A CB -0.834 18.170 19.000 0.007 0.000 0.822 16 A HN 1.006 nan 8.150 nan 0.000 0.443 17 L N -1.867 119.197 121.223 -0.264 0.000 2.141 17 L HA 0.010 4.349 4.340 -0.002 0.000 0.209 17 L C 2.206 178.700 176.870 -0.626 0.000 1.094 17 L CA 1.953 56.519 54.840 -0.457 0.000 0.763 17 L CB -0.705 41.053 42.059 -0.501 0.000 0.908 17 L HN 0.159 nan 8.230 nan 0.000 0.437 18 R N -0.178 120.011 120.500 -0.518 0.000 2.081 18 R HA -0.007 4.332 4.340 -0.002 0.000 0.235 18 R C 2.334 178.118 176.300 -0.860 0.000 1.131 18 R CA 2.038 57.712 56.100 -0.709 0.000 0.960 18 R CB -0.493 29.753 30.300 -0.091 0.000 0.856 18 R HN 0.404 nan 8.270 nan 0.000 0.436 19 M N 0.407 119.702 119.600 -0.508 0.000 2.117 19 M HA -0.189 4.290 4.480 -0.002 0.000 0.262 19 M C 2.393 178.301 176.300 -0.655 0.000 1.065 19 M CA 1.515 56.550 55.300 -0.441 0.000 1.114 19 M CB -0.378 32.214 32.600 -0.014 0.000 1.361 19 M HN 0.236 nan 8.290 nan 0.000 0.408 20 L N 0.682 121.319 121.223 -0.976 0.000 1.989 20 L HA -0.258 4.080 4.340 -0.002 0.000 0.211 20 L C 2.286 178.653 176.870 -0.838 0.000 1.071 20 L CA 1.553 55.517 54.840 -1.461 0.000 0.749 20 L CB -0.249 41.125 42.059 -1.142 0.000 0.890 20 L HN 0.253 nan 8.230 nan 0.000 0.431 21 L N -0.409 120.343 121.223 -0.786 0.000 2.017 21 L HA -0.222 4.117 4.340 -0.002 0.000 0.208 21 L C 2.844 179.549 176.870 -0.276 0.000 1.073 21 L CA 1.322 55.799 54.840 -0.605 0.000 0.745 21 L CB -0.859 40.598 42.059 -1.004 0.000 0.894 21 L HN 0.385 nan 8.230 nan 0.000 0.432 22 A N -0.149 122.473 122.820 -0.331 0.000 1.865 22 A HA -0.317 4.002 4.320 -0.002 0.000 0.217 22 A C 1.999 179.543 177.584 -0.067 0.000 1.191 22 A CA 2.294 54.278 52.037 -0.089 0.000 0.623 22 A CB -0.810 17.933 19.000 -0.428 0.000 0.826 22 A HN 0.436 nan 8.150 nan 0.000 0.444 23 D N -1.094 119.223 120.400 -0.137 0.000 2.218 23 D HA -0.113 4.526 4.640 -0.002 0.000 0.204 23 D C 1.752 178.051 176.300 -0.001 0.000 0.976 23 D CA 1.036 55.033 54.000 -0.005 0.000 0.853 23 D CB 0.004 40.886 40.800 0.136 0.000 0.939 23 D HN 0.344 nan 8.370 nan 0.000 0.481 24 Q N -0.839 118.918 119.800 -0.071 0.000 2.360 24 Q HA 0.221 4.560 4.340 -0.002 0.000 0.202 24 Q C 1.244 177.248 176.000 0.008 0.000 0.915 24 Q CA 0.632 56.412 55.803 -0.038 0.000 0.943 24 Q CB 0.707 29.388 28.738 -0.096 0.000 1.064 24 Q HN 0.362 nan 8.270 nan 0.000 0.511 25 G N 1.340 110.159 108.800 0.032 0.000 2.160 25 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.251 25 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.251 25 G C 0.050 175.011 174.900 0.103 0.000 1.008 25 G CA 0.044 45.183 45.100 0.066 0.000 0.724 25 G HN 0.186 nan 8.290 nan 0.000 0.514 26 Q N 0.366 120.251 119.800 0.142 0.000 2.260 26 Q HA 0.612 4.951 4.340 -0.002 0.000 0.242 26 Q C 0.636 176.853 176.000 0.362 0.000 0.932 26 Q CA 0.297 56.245 55.803 0.240 0.000 0.891 26 Q CB 1.662 30.543 28.738 0.238 0.000 1.222 26 Q HN 0.800 nan 8.270 nan 0.000 0.453 27 S N 0.684 116.581 115.700 0.329 0.000 2.549 27 S HA 0.803 5.272 4.470 -0.002 0.000 0.297 27 S C -0.975 173.901 174.600 0.461 0.000 1.115 27 S CA -0.725 57.628 58.200 0.256 0.000 1.059 27 S CB 0.871 64.113 63.200 0.071 0.000 1.046 27 S HN 0.619 nan 8.310 nan 0.000 0.506 28 W N 1.118 122.484 121.300 0.109 0.000 3.213 28 W HA 0.676 5.335 4.660 -0.002 0.000 0.318 28 W C -1.378 175.184 176.519 0.071 0.000 1.248 28 W CA -1.026 56.393 57.345 0.124 0.000 1.187 28 W CB 1.033 30.586 29.460 0.156 0.000 1.403 28 W HN 0.781 nan 8.180 nan 0.000 0.556 29 K N 1.911 122.412 120.400 0.167 0.000 2.156 29 K HA 0.244 4.563 4.320 -0.002 0.000 0.271 29 K C -0.436 176.272 176.600 0.180 0.000 0.995 29 K CA -0.365 55.953 56.287 0.051 0.000 0.890 29 K CB 1.078 33.599 32.500 0.035 0.000 1.073 29 K HN 0.478 nan 8.250 nan 0.000 0.454 30 E N 2.964 123.228 120.200 0.108 0.000 2.174 30 E HA 0.099 4.448 4.350 -0.002 0.000 0.282 30 E C -1.071 175.593 176.600 0.106 0.000 0.992 30 E CA -0.376 56.132 56.400 0.180 0.000 0.803 30 E CB 1.770 31.575 29.700 0.176 0.000 1.090 30 E HN 0.501 nan 8.360 nan 0.000 0.396 31 E N 2.072 122.336 120.200 0.108 0.000 2.155 31 E HA 0.304 4.653 4.350 -0.002 0.000 0.264 31 E C -1.402 175.236 176.600 0.065 0.000 0.886 31 E CA -0.657 55.782 56.400 0.065 0.000 0.752 31 E CB 1.226 30.954 29.700 0.047 0.000 1.133 31 E HN 0.101 nan 8.360 nan 0.000 0.414 32 V N 4.920 124.863 119.914 0.049 0.000 2.427 32 V HA 0.400 4.519 4.120 -0.002 0.000 0.286 32 V C -0.396 175.702 176.094 0.008 0.000 1.034 32 V CA -0.851 61.471 62.300 0.036 0.000 0.893 32 V CB 1.671 33.523 31.823 0.048 0.000 0.982 32 V HN 0.536 nan 8.190 nan 0.000 0.452 33 V N 4.294 124.175 119.914 -0.056 0.000 2.370 33 V HA 0.426 4.545 4.120 -0.002 0.000 0.283 33 V C 0.525 176.646 176.094 0.045 0.000 1.023 33 V CA -0.478 61.787 62.300 -0.059 0.000 0.857 33 V CB 1.806 33.474 31.823 -0.258 0.000 0.985 33 V HN 1.039 nan 8.190 nan 0.000 0.443 34 T N 1.607 116.235 114.554 0.123 0.000 2.913 34 T HA 0.371 4.720 4.350 -0.002 0.000 0.287 34 T C 1.267 176.128 174.700 0.270 0.000 1.008 34 T CA -0.519 61.681 62.100 0.167 0.000 1.067 34 T CB 1.647 70.582 68.868 0.112 0.000 0.996 34 T HN 0.167 nan 8.240 nan 0.000 0.513 35 V N 1.916 121.972 119.914 0.236 0.000 2.317 35 V HA -0.194 3.925 4.120 -0.002 0.000 0.251 35 V C 2.678 178.919 176.094 0.246 0.000 1.065 35 V CA 2.262 64.710 62.300 0.246 0.000 1.049 35 V CB -1.079 30.806 31.823 0.103 0.000 0.651 35 V HN 0.896 nan 8.190 nan 0.000 0.450 36 E N -0.031 120.267 120.200 0.164 0.000 2.051 36 E HA -0.159 4.190 4.350 -0.002 0.000 0.192 36 E C 2.314 178.997 176.600 0.137 0.000 0.991 36 E CA 1.829 58.303 56.400 0.124 0.000 0.799 36 E CB -0.751 28.998 29.700 0.082 0.000 0.748 36 E HN 0.587 nan 8.360 nan 0.000 0.449 37 T N 0.276 114.928 114.554 0.163 0.000 2.746 37 T HA -0.175 4.174 4.350 -0.002 0.000 0.267 37 T C 1.319 176.151 174.700 0.220 0.000 1.039 37 T CA 1.065 63.260 62.100 0.158 0.000 1.142 37 T CB -0.363 68.596 68.868 0.153 0.000 0.866 37 T HN 0.386 nan 8.240 nan 0.000 0.444 38 W N 1.716 123.079 121.300 0.106 0.000 2.381 38 W HA -0.112 4.546 4.660 -0.002 0.000 0.301 38 W C 2.030 178.610 176.519 0.100 0.000 1.205 38 W CA 0.961 58.391 57.345 0.142 0.000 1.285 38 W CB -0.164 29.491 29.460 0.324 0.000 1.133 38 W HN 0.341 nan 8.180 nan 0.000 0.521 39 Q N -0.006 119.893 119.800 0.165 0.000 2.291 39 Q HA -0.226 4.113 4.340 -0.002 0.000 0.206 39 Q C 2.100 178.077 176.000 -0.038 0.000 0.976 39 Q CA 1.217 57.040 55.803 0.034 0.000 0.875 39 Q CB -0.320 28.467 28.738 0.082 0.000 0.927 39 Q HN 0.241 nan 8.270 nan 0.000 0.450 40 E N -0.248 119.937 120.200 -0.026 0.000 2.110 40 E HA -0.177 4.172 4.350 -0.002 0.000 0.193 40 E C 1.307 177.848 176.600 -0.099 0.000 0.988 40 E CA 1.431 57.806 56.400 -0.042 0.000 0.804 40 E CB 0.066 29.759 29.700 -0.012 0.000 0.745 40 E HN 0.459 nan 8.360 nan 0.000 0.458 41 G N 0.013 108.700 108.800 -0.188 0.000 2.254 41 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.225 41 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.225 41 G C 1.265 176.022 174.900 -0.238 0.000 1.003 41 G CA 1.274 46.215 45.100 -0.265 0.000 0.622 41 G HN 0.502 nan 8.290 nan 0.000 0.507 42 S N 0.180 115.790 115.700 -0.151 0.000 2.371 42 S HA 0.149 4.618 4.470 -0.002 0.000 0.224 42 S C 2.325 176.863 174.600 -0.104 0.000 1.029 42 S CA 1.787 59.924 58.200 -0.105 0.000 0.978 42 S CB -0.169 62.997 63.200 -0.057 0.000 0.833 42 S HN 1.149 nan 8.310 nan 0.000 0.466 43 L N 2.130 123.297 121.223 -0.094 0.000 2.017 43 L HA 0.021 4.360 4.340 -0.002 0.000 0.208 43 L C 2.570 179.378 176.870 -0.103 0.000 1.073 43 L CA 2.311 57.136 54.840 -0.024 0.000 0.745 43 L CB -0.918 41.202 42.059 0.103 0.000 0.894 43 L HN 0.423 nan 8.230 nan 0.000 0.432 44 K N -0.557 119.552 120.400 -0.485 0.000 2.074 44 K HA -0.231 4.088 4.320 -0.002 0.000 0.209 44 K C 1.931 178.383 176.600 -0.246 0.000 1.048 44 K CA 1.681 57.569 56.287 -0.666 0.000 0.926 44 K CB -0.350 31.407 32.500 -1.238 0.000 0.713 44 K HN 0.479 nan 8.250 nan 0.000 0.444 45 A N 0.593 123.288 122.820 -0.210 0.000 2.015 45 A HA -0.123 4.196 4.320 -0.002 0.000 0.219 45 A C 2.032 179.562 177.584 -0.090 0.000 1.163 45 A CA 1.905 53.866 52.037 -0.127 0.000 0.646 45 A CB -0.543 18.391 19.000 -0.110 0.000 0.806 45 A HN 0.580 nan 8.150 nan 0.000 0.448 46 S N -1.747 113.915 115.700 -0.064 0.000 2.496 46 S HA 0.016 4.485 4.470 -0.002 0.000 0.224 46 S C 0.687 175.263 174.600 -0.039 0.000 0.996 46 S CA 0.224 58.407 58.200 -0.028 0.000 0.927 46 S CB -1.011 62.200 63.200 0.018 0.000 0.774 46 S HN 0.423 nan 8.310 nan 0.000 0.524 47 C N 2.628 121.892 119.300 -0.061 0.000 2.585 47 C HA 0.366 4.825 4.460 -0.002 0.000 0.406 47 C C 1.882 176.537 174.990 -0.558 0.000 1.312 47 C CA -0.700 58.172 59.018 -0.244 0.000 1.924 47 C CB -0.026 27.751 27.740 0.062 0.000 2.578 47 C HN 0.630 nan 8.230 nan 0.000 0.580 48 L N 3.629 124.133 121.223 -1.199 0.000 2.021 48 L HA -0.172 4.167 4.340 -0.002 0.000 0.215 48 L C 1.175 177.636 176.870 -0.683 0.000 1.074 48 L CA 2.321 56.607 54.840 -0.924 0.000 0.760 48 L CB -0.448 40.945 42.059 -1.110 0.000 0.889 48 L HN 0.799 nan 8.230 nan 0.000 0.433 49 Y N -0.641 119.485 120.300 -0.289 0.000 2.696 49 Y HA 0.495 5.044 4.550 -0.002 0.000 0.260 49 Y C 1.534 177.429 175.900 -0.009 0.000 1.165 49 Y CA -0.411 57.633 58.100 -0.093 0.000 1.189 49 Y CB -0.100 38.342 38.460 -0.031 0.000 1.180 49 Y HN 0.188 nan 8.280 nan 0.000 0.538 50 G N 0.571 109.417 108.800 0.077 0.000 2.203 50 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.263 50 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.263 50 G C -0.006 175.148 174.900 0.424 0.000 1.012 50 G CA 0.306 45.506 45.100 0.167 0.000 0.749 50 G HN 0.418 nan 8.290 nan 0.000 0.512 51 Q N -1.482 118.573 119.800 0.426 0.000 2.501 51 Q HA 0.753 5.092 4.340 -0.002 0.000 0.288 51 Q C -0.300 175.924 176.000 0.374 0.000 1.051 51 Q CA -0.977 55.092 55.803 0.443 0.000 0.788 51 Q CB 2.017 30.941 28.738 0.309 0.000 1.469 51 Q HN 0.240 nan 8.270 nan 0.000 0.416 52 L N 1.500 122.836 121.223 0.188 0.000 2.322 52 L HA 0.627 4.966 4.340 -0.002 0.000 0.269 52 L C -2.163 174.867 176.870 0.267 0.000 1.012 52 L CA -2.086 52.851 54.840 0.162 0.000 0.815 52 L CB 1.287 43.225 42.059 -0.202 0.000 1.295 52 L HN 0.417 nan 8.230 nan 0.000 0.438 53 P HA 0.163 nan 4.420 nan 0.000 0.274 53 P C -1.458 175.888 177.300 0.077 0.000 1.231 53 P CA -0.457 62.653 63.100 0.017 0.000 0.790 53 P CB 1.219 32.736 31.700 -0.305 0.000 0.951 54 K N 1.752 122.168 120.400 0.027 0.000 2.259 54 K HA 0.545 4.864 4.320 -0.002 0.000 0.252 54 K C -1.851 174.722 176.600 -0.045 0.000 0.936 54 K CA -0.707 55.487 56.287 -0.154 0.000 0.810 54 K CB 1.084 33.524 32.500 -0.101 0.000 1.143 54 K HN 0.382 nan 8.250 nan 0.000 0.427 55 F N 2.226 121.995 119.950 -0.300 0.000 2.578 55 F HA 0.331 4.857 4.527 -0.001 0.000 0.311 55 F C -1.397 174.307 175.800 -0.159 0.000 1.094 55 F CA -0.432 57.462 58.000 -0.178 0.000 0.923 55 F CB 2.224 41.120 39.000 -0.173 0.000 1.230 55 F HN 0.495 nan 8.300 nan 0.000 0.450 56 Q N 4.030 123.444 119.800 -0.644 0.000 2.325 56 Q HA 0.261 4.600 4.340 -0.002 0.000 0.270 56 Q C -1.761 173.902 176.000 -0.562 0.000 1.020 56 Q CA -0.872 54.672 55.803 -0.432 0.000 0.785 56 Q CB 2.153 30.731 28.738 -0.267 0.000 1.259 56 Q HN 0.482 nan 8.270 nan 0.000 0.452 57 D N 2.481 122.757 120.400 -0.206 0.000 2.477 57 D HA 0.360 4.999 4.640 -0.002 0.000 0.239 57 D C 0.743 177.011 176.300 -0.054 0.000 1.102 57 D CA 0.520 54.523 54.000 0.005 0.000 0.901 57 D CB 0.449 41.487 40.800 0.397 0.000 1.026 57 D HN 0.735 nan 8.370 nan 0.000 0.515 58 G N 4.736 113.460 108.800 -0.126 0.000 2.611 58 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.301 58 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.301 58 G C 0.766 175.620 174.900 -0.077 0.000 1.233 58 G CA 0.602 45.645 45.100 -0.096 0.000 0.993 58 G HN 0.597 nan 8.290 nan 0.000 0.553 59 D N 0.270 120.639 120.400 -0.051 0.000 2.349 59 D HA 0.181 4.820 4.640 -0.002 0.000 0.224 59 D C 1.328 177.604 176.300 -0.040 0.000 1.029 59 D CA 0.377 54.352 54.000 -0.043 0.000 0.879 59 D CB -0.057 40.726 40.800 -0.029 0.000 0.906 59 D HN 0.556 nan 8.370 nan 0.000 0.528 60 L N 1.883 123.082 121.223 -0.041 0.000 2.407 60 L HA 0.263 4.602 4.340 -0.002 0.000 0.282 60 L C -0.670 176.161 176.870 -0.066 0.000 1.110 60 L CA 0.148 54.961 54.840 -0.045 0.000 0.863 60 L CB 0.493 42.526 42.059 -0.044 0.000 1.207 60 L HN -0.215 nan 8.230 nan 0.000 0.454 61 T N 6.883 121.398 114.554 -0.065 0.000 2.743 61 T HA 0.507 4.855 4.350 -0.002 0.000 0.293 61 T C -0.017 174.601 174.700 -0.137 0.000 0.945 61 T CA -0.231 61.801 62.100 -0.114 0.000 1.030 61 T CB 0.362 69.180 68.868 -0.082 0.000 0.912 61 T HN 0.415 nan 8.240 nan 0.000 0.483 62 L N 3.474 124.580 121.223 -0.194 0.000 2.334 62 L HA 0.643 4.982 4.340 -0.002 0.000 0.273 62 L C -0.960 175.662 176.870 -0.413 0.000 1.013 62 L CA -1.154 53.592 54.840 -0.157 0.000 0.816 62 L CB 1.389 43.421 42.059 -0.044 0.000 1.278 62 L HN 0.597 nan 8.230 nan 0.000 0.431 63 Y N 0.390 120.734 120.300 0.072 0.000 2.562 63 Y HA 0.533 5.082 4.550 -0.002 0.000 0.343 63 Y C -0.638 175.334 175.900 0.120 0.000 1.025 63 Y CA -0.813 57.355 58.100 0.113 0.000 1.082 63 Y CB 1.710 40.257 38.460 0.145 0.000 1.264 63 Y HN 0.442 nan 8.280 nan 0.000 0.478 64 Q N 0.110 120.064 119.800 0.257 0.000 2.375 64 Q HA -0.124 4.215 4.340 -0.002 0.000 0.245 64 Q C 0.802 176.801 176.000 -0.003 0.000 1.129 64 Q CA 0.513 56.391 55.803 0.125 0.000 0.513 64 Q CB -0.977 27.836 28.738 0.125 0.000 0.631 64 Q HN 0.998 nan 8.270 nan 0.000 0.320 65 S N 1.397 117.074 115.700 -0.039 0.000 2.365 65 S HA -0.223 4.246 4.470 -0.002 0.000 0.225 65 S C 1.162 175.679 174.600 -0.139 0.000 1.039 65 S CA 1.675 59.802 58.200 -0.121 0.000 1.033 65 S CB -0.017 63.118 63.200 -0.108 0.000 0.887 65 S HN 0.646 nan 8.310 nan 0.000 0.447 66 N N 1.194 119.845 118.700 -0.081 0.000 2.331 66 N HA -0.013 4.726 4.740 -0.002 0.000 0.180 66 N C 1.709 177.129 175.510 -0.150 0.000 1.019 66 N CA 1.500 54.495 53.050 -0.092 0.000 0.881 66 N CB -0.916 37.560 38.487 -0.018 0.000 0.972 66 N HN 0.531 nan 8.380 nan 0.000 0.435 67 T N 1.943 116.434 114.554 -0.104 0.000 2.746 67 T HA 0.006 4.355 4.350 -0.002 0.000 0.267 67 T C 2.130 176.721 174.700 -0.181 0.000 1.039 67 T CA 0.692 62.732 62.100 -0.100 0.000 1.142 67 T CB -0.100 68.757 68.868 -0.019 0.000 0.866 67 T HN 0.171 nan 8.240 nan 0.000 0.444 68 I N 0.716 121.130 120.570 -0.261 0.000 2.179 68 I HA -0.156 4.013 4.170 -0.002 0.000 0.242 68 I C 2.308 178.141 176.117 -0.474 0.000 1.088 68 I CA 1.226 62.250 61.300 -0.460 0.000 1.357 68 I CB -0.500 37.095 38.000 -0.676 0.000 1.051 68 I HN 0.182 nan 8.210 nan 0.000 0.409 69 L N 0.198 121.161 121.223 -0.432 0.000 2.012 69 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 69 L C 2.847 179.242 176.870 -0.792 0.000 1.073 69 L CA 1.579 56.130 54.840 -0.481 0.000 0.748 69 L CB -0.568 41.321 42.059 -0.283 0.000 0.891 69 L HN 0.167 nan 8.230 nan 0.000 0.431 70 R N -1.303 118.687 120.500 -0.850 0.000 2.096 70 R HA -0.208 4.131 4.340 -0.002 0.000 0.235 70 R C 2.299 178.392 176.300 -0.345 0.000 1.127 70 R CA 1.503 57.066 56.100 -0.895 0.000 0.968 70 R CB -0.476 29.566 30.300 -0.431 0.000 0.861 70 R HN 0.420 nan 8.270 nan 0.000 0.440 71 H N 0.918 119.797 119.070 -0.318 0.000 2.326 71 H HA -0.020 4.535 4.556 -0.002 0.000 0.301 71 H C 1.890 177.119 175.328 -0.164 0.000 1.081 71 H CA 1.560 57.504 56.048 -0.174 0.000 1.334 71 H CB -0.189 29.486 29.762 -0.145 0.000 1.385 71 H HN 0.033 nan 8.280 nan 0.000 0.504 72 L N -0.423 120.556 121.223 -0.406 0.000 2.046 72 L HA -0.060 4.279 4.340 -0.002 0.000 0.208 72 L C 2.881 179.590 176.870 -0.268 0.000 1.077 72 L CA 1.066 55.657 54.840 -0.414 0.000 0.747 72 L CB -0.923 40.857 42.059 -0.465 0.000 0.896 72 L HN 0.506 nan 8.230 nan 0.000 0.432 73 G N -0.144 108.505 108.800 -0.252 0.000 2.476 73 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.218 73 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.218 73 G C 1.777 176.755 174.900 0.130 0.000 1.164 73 G CA 0.902 45.979 45.100 -0.039 0.000 0.768 73 G HN 0.239 nan 8.290 nan 0.000 0.560 74 R N -0.178 120.401 120.500 0.131 0.000 2.062 74 R HA -0.060 4.279 4.340 -0.002 0.000 0.231 74 R C 3.175 179.473 176.300 -0.004 0.000 1.136 74 R CA 1.993 58.162 56.100 0.115 0.000 0.948 74 R CB -0.481 29.855 30.300 0.059 0.000 0.845 74 R HN 0.535 nan 8.270 nan 0.000 0.430 75 T N -1.421 113.062 114.554 -0.119 0.000 2.821 75 T HA -0.049 4.300 4.350 -0.002 0.000 0.267 75 T C 1.625 176.295 174.700 -0.051 0.000 1.046 75 T CA 0.961 62.992 62.100 -0.116 0.000 1.139 75 T CB -0.078 68.650 68.868 -0.232 0.000 0.871 75 T HN 0.167 nan 8.240 nan 0.000 0.454 76 L N 0.612 121.800 121.223 -0.058 0.000 2.607 76 L HA 0.436 4.775 4.340 -0.002 0.000 0.228 76 L C 1.556 178.425 176.870 -0.003 0.000 1.123 76 L CA 0.126 54.948 54.840 -0.030 0.000 0.890 76 L CB -0.327 41.693 42.059 -0.064 0.000 1.103 76 L HN 0.579 nan 8.230 nan 0.000 0.468 77 G N 1.601 110.414 108.800 0.022 0.000 2.289 77 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.280 77 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.280 77 G C 0.056 174.988 174.900 0.053 0.000 1.089 77 G CA -0.059 45.067 45.100 0.043 0.000 0.939 77 G HN 0.343 nan 8.290 nan 0.000 0.499 78 L N -1.021 120.260 121.223 0.097 0.000 3.083 78 L HA 0.431 4.770 4.340 -0.002 0.000 0.286 78 L C 0.185 177.153 176.870 0.164 0.000 1.307 78 L CA -0.659 54.231 54.840 0.082 0.000 0.897 78 L CB 0.362 42.471 42.059 0.084 0.000 1.306 78 L HN 0.173 nan 8.230 nan 0.000 0.569 79 Y N 1.219 121.569 120.300 0.083 0.000 2.685 79 Y HA 0.537 5.086 4.550 -0.002 0.000 0.257 79 Y C 0.845 176.771 175.900 0.042 0.000 1.053 79 Y CA -0.490 57.687 58.100 0.128 0.000 1.106 79 Y CB 0.839 39.403 38.460 0.172 0.000 1.193 79 Y HN 0.359 nan 8.280 nan 0.000 0.602 80 G N 1.405 110.302 108.800 0.162 0.000 2.781 80 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.683 80 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.683 80 G C 0.575 175.517 174.900 0.069 0.000 1.390 80 G CA -0.152 45.005 45.100 0.095 0.000 0.850 80 G HN 0.465 nan 8.290 nan 0.000 0.557 81 K N -0.433 119.992 120.400 0.041 0.000 2.379 81 K HA 0.348 4.667 4.320 -0.002 0.000 0.194 81 K C 0.563 177.177 176.600 0.023 0.000 1.031 81 K CA 1.361 57.665 56.287 0.028 0.000 1.037 81 K CB 0.267 32.779 32.500 0.022 0.000 0.824 81 K HN 0.895 nan 8.250 nan 0.000 0.516 82 D N -1.165 119.251 120.400 0.026 0.000 2.768 82 D HA 0.006 4.644 4.640 -0.002 0.000 0.327 82 D C 0.296 176.603 176.300 0.012 0.000 1.302 82 D CA -0.801 53.207 54.000 0.013 0.000 0.897 82 D CB 0.600 41.407 40.800 0.011 0.000 1.420 82 D HN -0.121 nan 8.370 nan 0.000 0.494 83 Q N -0.897 118.903 119.800 -0.000 0.000 2.119 83 Q HA -0.097 4.242 4.340 -0.002 0.000 0.201 83 Q C 1.760 177.768 176.000 0.013 0.000 0.972 83 Q CA 1.365 57.164 55.803 -0.007 0.000 0.847 83 Q CB 0.022 28.751 28.738 -0.015 0.000 0.903 83 Q HN 0.466 nan 8.270 nan 0.000 0.433 84 Q N 0.444 120.254 119.800 0.016 0.000 2.046 84 Q HA -0.180 4.158 4.340 -0.002 0.000 0.200 84 Q C 1.877 177.897 176.000 0.033 0.000 0.975 84 Q CA 1.088 56.904 55.803 0.021 0.000 0.836 84 Q CB 0.014 28.761 28.738 0.014 0.000 0.896 84 Q HN 0.431 nan 8.270 nan 0.000 0.428 85 E N 0.584 120.807 120.200 0.038 0.000 2.077 85 E HA -0.190 4.159 4.350 -0.002 0.000 0.193 85 E C 2.011 178.666 176.600 0.092 0.000 0.989 85 E CA 0.890 57.320 56.400 0.049 0.000 0.800 85 E CB -0.127 29.600 29.700 0.044 0.000 0.746 85 E HN 0.324 nan 8.360 nan 0.000 0.452 86 A N 1.570 124.468 122.820 0.130 0.000 1.908 86 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 86 A C 2.394 180.126 177.584 0.247 0.000 1.181 86 A CA 1.934 54.130 52.037 0.264 0.000 0.627 86 A CB -0.643 18.396 19.000 0.064 0.000 0.818 86 A HN 0.312 nan 8.150 nan 0.000 0.445 87 A N -0.373 122.522 122.820 0.126 0.000 1.898 87 A HA -0.007 4.312 4.320 -0.002 0.000 0.216 87 A C 2.169 179.800 177.584 0.079 0.000 1.181 87 A CA 1.452 53.550 52.037 0.101 0.000 0.620 87 A CB -0.567 18.466 19.000 0.057 0.000 0.819 87 A HN 0.482 nan 8.150 nan 0.000 0.442 88 L N -0.548 120.707 121.223 0.052 0.000 2.056 88 L HA -0.148 4.191 4.340 -0.002 0.000 0.207 88 L C 2.513 179.379 176.870 -0.006 0.000 1.078 88 L CA 0.977 55.828 54.840 0.020 0.000 0.749 88 L CB -0.671 41.392 42.059 0.007 0.000 0.901 88 L HN 0.233 nan 8.230 nan 0.000 0.433 89 V N -0.095 119.807 119.914 -0.020 0.000 2.332 89 V HA -0.313 3.806 4.120 -0.002 0.000 0.248 89 V C 2.172 178.172 176.094 -0.157 0.000 1.055 89 V CA 1.966 64.161 62.300 -0.176 0.000 1.038 89 V CB -0.530 31.122 31.823 -0.285 0.000 0.651 89 V HN 0.441 nan 8.190 nan 0.000 0.450 90 D N -0.665 119.771 120.400 0.061 0.000 2.123 90 D HA -0.217 4.422 4.640 -0.002 0.000 0.196 90 D C 2.059 178.406 176.300 0.079 0.000 0.992 90 D CA 1.624 55.711 54.000 0.145 0.000 0.833 90 D CB -0.266 40.668 40.800 0.223 0.000 0.954 90 D HN 0.408 nan 8.370 nan 0.000 0.455 91 M N 0.398 120.029 119.600 0.052 0.000 2.108 91 M HA -0.187 4.292 4.480 -0.002 0.000 0.261 91 M C 1.976 178.302 176.300 0.044 0.000 1.066 91 M CA 1.261 56.584 55.300 0.037 0.000 1.107 91 M CB 0.073 32.683 32.600 0.017 0.000 1.356 91 M HN -0.140 nan 8.290 nan 0.000 0.406 92 V N 0.886 120.818 119.914 0.029 0.000 2.261 92 V HA -0.316 3.803 4.120 -0.002 0.000 0.246 92 V C 2.274 178.419 176.094 0.086 0.000 1.047 92 V CA 2.301 64.651 62.300 0.084 0.000 1.015 92 V CB -1.238 30.586 31.823 0.002 0.000 0.642 92 V HN 0.629 nan 8.190 nan 0.000 0.446 93 N N -0.025 118.676 118.700 0.001 0.000 2.166 93 N HA -0.199 4.540 4.740 -0.002 0.000 0.186 93 N C 1.511 177.077 175.510 0.094 0.000 1.019 93 N CA 1.673 54.746 53.050 0.039 0.000 0.856 93 N CB -0.078 38.480 38.487 0.118 0.000 0.993 93 N HN 0.466 nan 8.380 nan 0.000 0.426 94 D N -0.137 120.323 120.400 0.099 0.000 2.144 94 D HA -0.067 4.572 4.640 -0.002 0.000 0.200 94 D C 1.797 178.161 176.300 0.106 0.000 0.978 94 D CA 0.940 54.996 54.000 0.094 0.000 0.833 94 D CB -0.688 40.158 40.800 0.077 0.000 0.961 94 D HN 0.391 nan 8.370 nan 0.000 0.470 95 G N 0.635 109.519 108.800 0.139 0.000 2.418 95 G HA2 -0.194 3.764 3.960 -0.002 0.000 0.217 95 G HA3 -0.194 3.764 3.960 -0.002 0.000 0.217 95 G C 1.865 176.967 174.900 0.337 0.000 1.158 95 G CA 0.696 45.922 45.100 0.210 0.000 0.771 95 G HN 0.225 nan 8.290 nan 0.000 0.545 96 V N 1.018 121.085 119.914 0.254 0.000 2.287 96 V HA -0.190 3.929 4.120 -0.002 0.000 0.248 96 V C 2.701 178.847 176.094 0.087 0.000 1.053 96 V CA 2.387 64.720 62.300 0.055 0.000 1.027 96 V CB -0.380 31.380 31.823 -0.106 0.000 0.646 96 V HN 0.491 nan 8.190 nan 0.000 0.447 97 E N 0.683 120.940 120.200 0.094 0.000 2.085 97 E HA -0.241 4.107 4.350 -0.002 0.000 0.194 97 E C 1.771 178.439 176.600 0.113 0.000 0.994 97 E CA 1.826 58.282 56.400 0.093 0.000 0.801 97 E CB -0.452 29.296 29.700 0.080 0.000 0.743 97 E HN 0.596 nan 8.360 nan 0.000 0.453 98 D N -0.318 120.152 120.400 0.117 0.000 2.104 98 D HA -0.161 4.478 4.640 -0.002 0.000 0.194 98 D C 1.849 178.239 176.300 0.150 0.000 0.994 98 D CA 1.067 55.136 54.000 0.114 0.000 0.830 98 D CB -0.372 40.482 40.800 0.090 0.000 0.959 98 D HN 0.222 nan 8.370 nan 0.000 0.452 99 L N 0.822 122.149 121.223 0.173 0.000 2.093 99 L HA -0.037 4.302 4.340 -0.002 0.000 0.208 99 L C 2.231 179.285 176.870 0.307 0.000 1.085 99 L CA 1.458 56.429 54.840 0.218 0.000 0.755 99 L CB -0.450 41.718 42.059 0.181 0.000 0.904 99 L HN -0.121 nan 8.230 nan 0.000 0.435 100 R N -1.399 119.244 120.500 0.237 0.000 2.091 100 R HA -0.202 4.137 4.340 -0.002 0.000 0.238 100 R C 2.351 178.827 176.300 0.293 0.000 1.136 100 R CA 2.026 58.280 56.100 0.256 0.000 0.959 100 R CB -0.626 29.767 30.300 0.154 0.000 0.856 100 R HN 0.503 nan 8.270 nan 0.000 0.437 101 C N 0.665 120.097 119.300 0.221 0.000 2.429 101 C HA -0.041 4.417 4.460 -0.002 0.000 0.277 101 C C 2.403 177.527 174.990 0.224 0.000 1.262 101 C CA 0.842 59.974 59.018 0.190 0.000 1.733 101 C CB -0.599 27.221 27.740 0.134 0.000 2.010 101 C HN 0.523 nan 8.230 nan 0.000 0.483 102 K N -0.382 120.183 120.400 0.274 0.000 2.026 102 K HA -0.189 4.130 4.320 -0.002 0.000 0.208 102 K C 1.960 178.796 176.600 0.395 0.000 1.048 102 K CA 1.722 58.216 56.287 0.345 0.000 0.929 102 K CB -0.477 32.255 32.500 0.385 0.000 0.713 102 K HN 0.638 nan 8.250 nan 0.000 0.439 103 Y N 1.847 122.334 120.300 0.312 0.000 2.097 103 Y HA -0.299 4.250 4.550 -0.002 0.000 0.282 103 Y C 2.053 177.963 175.900 0.016 0.000 1.152 103 Y CA 1.400 59.550 58.100 0.084 0.000 1.136 103 Y CB -0.403 38.150 38.460 0.154 0.000 0.975 103 Y HN -0.245 nan 8.280 nan 0.000 0.498 104 V N -0.569 119.471 119.914 0.211 0.000 2.407 104 V HA -0.296 3.823 4.120 -0.002 0.000 0.248 104 V C 2.657 178.829 176.094 0.130 0.000 1.055 104 V CA 2.085 64.499 62.300 0.190 0.000 1.049 104 V CB -1.025 30.968 31.823 0.284 0.000 0.662 104 V HN 0.557 nan 8.190 nan 0.000 0.455 105 S N -0.389 115.370 115.700 0.099 0.000 2.368 105 S HA -0.176 4.293 4.470 -0.002 0.000 0.224 105 S C 1.939 176.545 174.600 0.010 0.000 1.029 105 S CA 1.807 60.054 58.200 0.079 0.000 0.988 105 S CB -0.304 62.954 63.200 0.097 0.000 0.838 105 S HN 0.434 nan 8.310 nan 0.000 0.462 106 L N 1.765 122.931 121.223 -0.095 0.000 1.989 106 L HA -0.046 4.293 4.340 -0.002 0.000 0.211 106 L C 2.108 178.880 176.870 -0.162 0.000 1.071 106 L CA 1.791 56.512 54.840 -0.197 0.000 0.749 106 L CB -0.650 41.099 42.059 -0.516 0.000 0.890 106 L HN 0.298 nan 8.230 nan 0.000 0.431 107 I N -0.962 119.418 120.570 -0.315 0.000 2.127 107 I HA -0.314 3.855 4.170 -0.002 0.000 0.241 107 I C 2.380 178.264 176.117 -0.388 0.000 1.075 107 I CA 1.857 62.898 61.300 -0.431 0.000 1.334 107 I CB -1.363 36.186 38.000 -0.753 0.000 1.040 107 I HN 0.316 nan 8.210 nan 0.000 0.405 108 Y N 0.289 120.510 120.300 -0.131 0.000 2.500 108 Y HA -0.037 4.512 4.550 -0.002 0.000 0.270 108 Y C 2.327 178.192 175.900 -0.057 0.000 1.134 108 Y CA 1.047 59.090 58.100 -0.096 0.000 1.293 108 Y CB -0.083 38.326 38.460 -0.084 0.000 1.063 108 Y HN 0.296 nan 8.280 nan 0.000 0.534 109 T N -4.934 109.671 114.554 0.085 0.000 2.969 109 T HA 0.213 4.562 4.350 -0.002 0.000 0.258 109 T C 0.605 175.327 174.700 0.037 0.000 0.962 109 T CA 0.242 62.379 62.100 0.061 0.000 0.903 109 T CB 0.003 68.908 68.868 0.061 0.000 1.177 109 T HN 0.056 nan 8.240 nan 0.000 0.511 110 N N -0.196 118.520 118.700 0.028 0.000 2.423 110 N HA 0.237 4.976 4.740 -0.002 0.000 0.262 110 N C -0.195 175.323 175.510 0.013 0.000 1.467 110 N CA -0.403 52.660 53.050 0.020 0.000 0.847 110 N CB -0.092 38.405 38.487 0.016 0.000 1.394 110 N HN 0.276 nan 8.380 nan 0.000 0.495 111 Y N 1.284 121.519 120.300 -0.109 0.000 2.200 111 Y HA -0.102 4.447 4.550 -0.002 0.000 0.290 111 Y C 1.816 177.663 175.900 -0.088 0.000 1.137 111 Y CA 1.946 59.962 58.100 -0.140 0.000 1.163 111 Y CB 0.445 38.795 38.460 -0.182 0.000 0.988 111 Y HN 0.140 nan 8.280 nan 0.000 0.518 112 E N -0.502 119.736 120.200 0.063 0.000 2.028 112 E HA -0.132 4.217 4.350 -0.002 0.000 0.190 112 E C 2.385 178.954 176.600 -0.052 0.000 0.984 112 E CA 1.565 57.972 56.400 0.011 0.000 0.800 112 E CB -1.100 28.631 29.700 0.052 0.000 0.758 112 E HN 0.410 nan 8.360 nan 0.000 0.448 113 V N 1.128 121.026 119.914 -0.026 0.000 2.515 113 V HA -0.075 4.044 4.120 -0.002 0.000 0.250 113 V C 2.283 178.356 176.094 -0.035 0.000 1.058 113 V CA 1.911 64.198 62.300 -0.022 0.000 1.064 113 V CB -0.796 31.025 31.823 -0.003 0.000 0.675 113 V HN 0.405 nan 8.190 nan 0.000 0.461 114 G N -1.107 107.660 108.800 -0.056 0.000 2.887 114 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.211 114 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.211 114 G C 1.491 176.358 174.900 -0.055 0.000 1.152 114 G CA 0.243 45.322 45.100 -0.034 0.000 0.769 114 G HN 0.420 nan 8.290 nan 0.000 0.541 115 K N 0.609 120.896 120.400 -0.188 0.000 2.032 115 K HA -0.145 4.174 4.320 -0.002 0.000 0.209 115 K C 1.867 178.438 176.600 -0.048 0.000 1.048 115 K CA 1.873 58.017 56.287 -0.238 0.000 0.927 115 K CB -0.113 32.090 32.500 -0.494 0.000 0.712 115 K HN 0.175 nan 8.250 nan 0.000 0.441 116 D N 0.531 120.905 120.400 -0.043 0.000 2.104 116 D HA -0.156 4.483 4.640 -0.002 0.000 0.194 116 D C 1.610 177.930 176.300 0.035 0.000 0.994 116 D CA 1.508 55.508 54.000 -0.000 0.000 0.830 116 D CB -0.093 40.701 40.800 -0.009 0.000 0.959 116 D HN 0.227 nan 8.370 nan 0.000 0.452 117 D N -0.800 119.624 120.400 0.040 0.000 2.117 117 D HA -0.175 4.463 4.640 -0.002 0.000 0.197 117 D C 1.778 178.124 176.300 0.076 0.000 0.987 117 D CA 0.720 54.749 54.000 0.048 0.000 0.829 117 D CB -0.390 40.437 40.800 0.046 0.000 0.961 117 D HN 0.310 nan 8.370 nan 0.000 0.460 118 Y N 1.221 121.519 120.300 -0.004 0.000 2.145 118 Y HA -0.224 4.325 4.550 -0.002 0.000 0.286 118 Y C 2.284 178.215 175.900 0.052 0.000 1.145 118 Y CA 1.235 59.351 58.100 0.026 0.000 1.148 118 Y CB -0.178 38.289 38.460 0.012 0.000 0.981 118 Y HN -0.213 nan 8.280 nan 0.000 0.507 119 V N 0.854 120.907 119.914 0.232 0.000 2.427 119 V HA -0.293 3.826 4.120 -0.002 0.000 0.248 119 V C 2.393 178.529 176.094 0.069 0.000 1.051 119 V CA 2.162 64.562 62.300 0.166 0.000 1.048 119 V CB -0.626 31.280 31.823 0.138 0.000 0.666 119 V HN 0.341 nan 8.190 nan 0.000 0.456 120 K N 0.351 120.776 120.400 0.042 0.000 2.063 120 K HA -0.205 4.114 4.320 -0.002 0.000 0.208 120 K C 2.052 178.648 176.600 -0.006 0.000 1.048 120 K CA 1.786 58.084 56.287 0.018 0.000 0.928 120 K CB -0.266 32.242 32.500 0.013 0.000 0.713 120 K HN 0.461 nan 8.250 nan 0.000 0.442 121 A N 0.853 123.643 122.820 -0.049 0.000 2.119 121 A HA -0.051 4.268 4.320 -0.002 0.000 0.216 121 A C 1.864 179.380 177.584 -0.115 0.000 1.152 121 A CA 0.491 52.474 52.037 -0.091 0.000 0.708 121 A CB -0.293 18.627 19.000 -0.134 0.000 0.805 121 A HN 0.351 nan 8.150 nan 0.000 0.460 122 L N 0.671 121.827 121.223 -0.111 0.000 2.012 122 L HA -0.063 4.276 4.340 -0.002 0.000 0.210 122 L C -0.781 176.096 176.870 0.010 0.000 1.073 122 L CA 2.422 57.209 54.840 -0.088 0.000 0.748 122 L CB -1.133 40.946 42.059 0.033 0.000 0.891 122 L HN 0.154 nan 8.230 nan 0.000 0.431 123 P HA -0.118 nan 4.420 nan 0.000 0.215 123 P C 1.613 179.032 177.300 0.199 0.000 1.153 123 P CA 1.847 65.138 63.100 0.317 0.000 0.853 123 P CB -0.426 31.430 31.700 0.260 0.000 0.788 124 G N -0.311 108.531 108.800 0.070 0.000 2.432 124 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.219 124 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.219 124 G C 1.524 176.382 174.900 -0.071 0.000 1.135 124 G CA 0.541 45.644 45.100 0.006 0.000 0.767 124 G HN 0.237 nan 8.290 nan 0.000 0.550 125 Q N -0.185 119.558 119.800 -0.096 0.000 2.245 125 Q HA 0.170 4.509 4.340 -0.002 0.000 0.201 125 Q C 2.606 178.515 176.000 -0.152 0.000 0.955 125 Q CA 0.471 56.198 55.803 -0.127 0.000 0.870 125 Q CB -0.057 28.605 28.738 -0.126 0.000 0.945 125 Q HN 0.494 nan 8.270 nan 0.000 0.461 126 L N 0.133 121.227 121.223 -0.216 0.000 2.249 126 L HA -0.003 4.336 4.340 -0.002 0.000 0.207 126 L C 2.440 178.966 176.870 -0.573 0.000 1.090 126 L CA 0.441 55.077 54.840 -0.340 0.000 0.802 126 L CB -0.227 41.471 42.059 -0.601 0.000 0.947 126 L HN 0.114 nan 8.230 nan 0.000 0.453 127 K N 0.875 120.958 120.400 -0.529 0.000 2.103 127 K HA -0.174 4.144 4.320 -0.002 0.000 0.207 127 K C -0.615 175.810 176.600 -0.292 0.000 1.048 127 K CA 1.418 57.518 56.287 -0.311 0.000 0.930 127 K CB -0.640 31.891 32.500 0.051 0.000 0.716 127 K HN 0.155 nan 8.250 nan 0.000 0.444 128 P HA -0.148 nan 4.420 nan 0.000 0.218 128 P C 0.643 177.627 177.300 -0.527 0.000 1.148 128 P CA 1.262 64.057 63.100 -0.508 0.000 0.822 128 P CB -0.030 31.243 31.700 -0.712 0.000 0.784 129 F N -0.275 119.537 119.950 -0.230 0.000 2.206 129 F HA -0.067 4.459 4.527 -0.002 0.000 0.298 129 F C 2.481 178.131 175.800 -0.249 0.000 1.090 129 F CA 1.010 58.861 58.000 -0.249 0.000 1.323 129 F CB -1.333 37.501 39.000 -0.277 0.000 1.028 129 F HN -0.057 nan 8.300 nan 0.000 0.492 130 E N 0.434 120.569 120.200 -0.109 0.000 2.051 130 E HA -0.164 4.185 4.350 -0.002 0.000 0.192 130 E C 2.090 178.663 176.600 -0.044 0.000 0.991 130 E CA 2.151 58.521 56.400 -0.051 0.000 0.799 130 E CB -0.510 29.234 29.700 0.074 0.000 0.748 130 E HN 0.231 nan 8.360 nan 0.000 0.449 131 T N 0.983 115.496 114.554 -0.069 0.000 2.635 131 T HA -0.198 4.151 4.350 -0.002 0.000 0.267 131 T C 1.832 176.489 174.700 -0.073 0.000 1.040 131 T CA 1.674 63.734 62.100 -0.067 0.000 1.156 131 T CB -0.410 68.402 68.868 -0.093 0.000 0.863 131 T HN 0.127 nan 8.240 nan 0.000 0.430 132 L N 0.252 121.418 121.223 -0.094 0.000 2.012 132 L HA -0.096 4.243 4.340 -0.002 0.000 0.210 132 L C 2.573 179.397 176.870 -0.077 0.000 1.073 132 L CA 1.237 56.031 54.840 -0.078 0.000 0.748 132 L CB -0.622 41.396 42.059 -0.069 0.000 0.891 132 L HN 0.252 nan 8.230 nan 0.000 0.431 133 L N -0.417 120.743 121.223 -0.105 0.000 2.042 133 L HA -0.251 4.088 4.340 -0.002 0.000 0.210 133 L C 2.884 179.715 176.870 -0.066 0.000 1.076 133 L CA 1.720 56.490 54.840 -0.116 0.000 0.749 133 L CB -0.683 41.275 42.059 -0.168 0.000 0.893 133 L HN 0.451 nan 8.230 nan 0.000 0.432 134 S N -0.834 114.838 115.700 -0.047 0.000 2.419 134 S HA -0.242 4.227 4.470 -0.002 0.000 0.233 134 S C 1.720 176.304 174.600 -0.027 0.000 1.016 134 S CA 1.048 59.231 58.200 -0.028 0.000 0.974 134 S CB -0.285 62.906 63.200 -0.016 0.000 0.786 134 S HN 0.538 nan 8.310 nan 0.000 0.492 135 Q N 0.675 120.455 119.800 -0.033 0.000 2.360 135 Q HA 0.289 4.628 4.340 -0.002 0.000 0.202 135 Q C -0.223 175.763 176.000 -0.022 0.000 0.915 135 Q CA -0.069 55.718 55.803 -0.027 0.000 0.943 135 Q CB 0.081 28.802 28.738 -0.029 0.000 1.064 135 Q HN 0.525 nan 8.270 nan 0.000 0.511 136 N N 0.792 119.477 118.700 -0.026 0.000 2.626 136 N HA 0.071 4.810 4.740 -0.002 0.000 0.249 136 N C -1.121 174.379 175.510 -0.017 0.000 1.021 136 N CA -0.147 52.893 53.050 -0.016 0.000 0.886 136 N CB 0.437 38.915 38.487 -0.015 0.000 1.149 136 N HN -0.024 nan 8.380 nan 0.000 0.517 137 Q N 2.250 122.044 119.800 -0.010 0.000 2.434 137 Q HA -0.219 4.120 4.340 -0.002 0.000 0.299 137 Q C 0.682 176.670 176.000 -0.021 0.000 1.286 137 Q CA 0.960 56.756 55.803 -0.012 0.000 0.872 137 Q CB -1.647 27.087 28.738 -0.008 0.000 1.193 137 Q HN 1.013 nan 8.270 nan 0.000 0.466 138 G N -1.830 106.958 108.800 -0.021 0.000 2.179 138 G HA2 -0.178 3.781 3.960 -0.002 0.000 0.257 138 G HA3 -0.178 3.781 3.960 -0.002 0.000 0.257 138 G C 0.715 175.600 174.900 -0.026 0.000 1.010 138 G CA 0.682 45.769 45.100 -0.021 0.000 0.736 138 G HN 1.607 nan 8.290 nan 0.000 0.513 139 G N -1.203 107.574 108.800 -0.037 0.000 2.143 139 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.248 139 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.248 139 G C 1.045 175.917 174.900 -0.046 0.000 0.991 139 G CA 1.287 46.359 45.100 -0.047 0.000 0.689 139 G HN 0.786 nan 8.290 nan 0.000 0.522 140 K N -0.040 120.326 120.400 -0.058 0.000 2.379 140 K HA 0.136 4.455 4.320 -0.002 0.000 0.194 140 K C 2.150 178.654 176.600 -0.160 0.000 1.031 140 K CA 1.555 57.794 56.287 -0.079 0.000 1.037 140 K CB 0.172 32.637 32.500 -0.058 0.000 0.824 140 K HN 0.734 nan 8.250 nan 0.000 0.516 141 T N -2.426 112.011 114.554 -0.195 0.000 2.709 141 T HA 0.354 4.703 4.350 -0.002 0.000 0.174 141 T C 0.532 174.816 174.700 -0.694 0.000 0.774 141 T CA -0.297 61.541 62.100 -0.438 0.000 1.309 141 T CB -0.045 68.732 68.868 -0.152 0.000 2.586 141 T HN -0.126 nan 8.240 nan 0.000 0.401 142 F N -0.779 119.205 119.950 0.055 0.000 2.712 142 F HA 0.668 5.194 4.527 -0.002 0.000 0.367 142 F C 1.223 177.034 175.800 0.018 0.000 1.132 142 F CA -1.401 56.656 58.000 0.094 0.000 1.066 142 F CB 0.743 39.754 39.000 0.018 0.000 1.416 142 F HN 0.182 nan 8.300 nan 0.000 0.515 143 I N 0.288 120.981 120.570 0.205 0.000 2.439 143 I HA 0.060 4.229 4.170 -0.002 0.000 0.251 143 I C -0.085 176.027 176.117 -0.008 0.000 1.139 143 I CA 1.205 62.486 61.300 -0.033 0.000 1.438 143 I CB 0.097 38.039 38.000 -0.096 0.000 1.085 143 I HN 0.080 nan 8.210 nan 0.000 0.427 144 V N 1.076 121.011 119.914 0.034 0.000 2.569 144 V HA 0.718 4.837 4.120 -0.002 0.000 0.301 144 V C 0.349 176.478 176.094 0.058 0.000 1.044 144 V CA -0.293 62.017 62.300 0.017 0.000 0.874 144 V CB 0.551 32.357 31.823 -0.028 0.000 1.002 144 V HN 0.585 nan 8.190 nan 0.000 0.424 145 G N 5.182 114.018 108.800 0.060 0.000 2.601 145 G HA2 -0.204 3.755 3.960 -0.002 0.000 0.252 145 G HA3 -0.204 3.755 3.960 -0.002 0.000 0.252 145 G C 0.021 175.008 174.900 0.145 0.000 1.294 145 G CA 0.552 45.695 45.100 0.073 0.000 0.912 145 G HN 1.216 nan 8.290 nan 0.000 0.574 146 D N -0.307 120.180 120.400 0.144 0.000 2.479 146 D HA 0.292 4.931 4.640 -0.002 0.000 0.218 146 D C 0.820 177.282 176.300 0.270 0.000 1.177 146 D CA 0.889 55.028 54.000 0.232 0.000 0.830 146 D CB 0.045 40.925 40.800 0.132 0.000 1.014 146 D HN 1.010 nan 8.370 nan 0.000 0.503 147 Q N -0.504 119.330 119.800 0.055 0.000 2.451 147 Q HA 0.417 4.756 4.340 -0.002 0.000 0.281 147 Q C -0.627 174.845 176.000 -0.880 0.000 1.099 147 Q CA -1.215 54.387 55.803 -0.336 0.000 0.806 147 Q CB 1.912 30.543 28.738 -0.178 0.000 1.419 147 Q HN 0.140 nan 8.270 nan 0.000 0.427 148 I N 2.270 121.956 120.570 -1.473 0.000 2.752 148 I HA 0.072 4.241 4.170 -0.002 0.000 0.287 148 I C -0.334 175.498 176.117 -0.475 0.000 1.188 148 I CA 0.536 61.110 61.300 -1.209 0.000 1.427 148 I CB 0.717 38.148 38.000 -0.948 0.000 1.365 148 I HN 0.916 nan 8.210 nan 0.000 0.585 149 S N 5.318 120.812 115.700 -0.344 0.000 2.671 149 S HA 0.356 4.825 4.470 -0.002 0.000 0.299 149 S C 0.615 175.129 174.600 -0.143 0.000 1.116 149 S CA -0.630 57.434 58.200 -0.226 0.000 0.912 149 S CB 1.183 64.189 63.200 -0.323 0.000 1.130 149 S HN 0.657 nan 8.310 nan 0.000 0.501 150 F N 0.317 120.216 119.950 -0.085 0.000 2.202 150 F HA 0.145 4.671 4.527 -0.002 0.000 0.301 150 F C 2.169 177.955 175.800 -0.023 0.000 1.082 150 F CA 0.940 58.928 58.000 -0.020 0.000 1.313 150 F CB -1.109 37.770 39.000 -0.203 0.000 1.024 150 F HN 0.639 nan 8.300 nan 0.000 0.495 151 A N 0.608 122.956 122.820 -0.787 0.000 2.015 151 A HA -0.145 4.174 4.320 -0.002 0.000 0.219 151 A C 1.999 179.462 177.584 -0.203 0.000 1.163 151 A CA 1.624 53.373 52.037 -0.480 0.000 0.646 151 A CB -0.944 17.713 19.000 -0.571 0.000 0.806 151 A HN 0.489 nan 8.150 nan 0.000 0.448 152 D N -1.025 119.260 120.400 -0.191 0.000 2.117 152 D HA -0.171 4.468 4.640 -0.002 0.000 0.197 152 D C 1.583 177.785 176.300 -0.164 0.000 0.987 152 D CA 1.510 55.443 54.000 -0.113 0.000 0.829 152 D CB -0.257 40.412 40.800 -0.219 0.000 0.961 152 D HN 0.635 nan 8.370 nan 0.000 0.460 153 Y N 0.939 121.203 120.300 -0.061 0.000 2.242 153 Y HA -0.124 4.425 4.550 -0.002 0.000 0.291 153 Y C 2.302 178.168 175.900 -0.055 0.000 1.137 153 Y CA 0.758 58.817 58.100 -0.067 0.000 1.181 153 Y CB -0.477 37.928 38.460 -0.091 0.000 0.989 153 Y HN -0.068 nan 8.280 nan 0.000 0.527 154 N N 0.495 119.250 118.700 0.092 0.000 2.106 154 N HA -0.154 4.585 4.740 -0.002 0.000 0.188 154 N C 1.822 177.303 175.510 -0.048 0.000 1.029 154 N CA 1.006 54.070 53.050 0.024 0.000 0.848 154 N CB -0.511 37.992 38.487 0.028 0.000 1.007 154 N HN 0.275 nan 8.380 nan 0.000 0.423 155 L N 0.462 121.625 121.223 -0.099 0.000 2.046 155 L HA -0.038 4.301 4.340 -0.002 0.000 0.208 155 L C 2.124 178.949 176.870 -0.075 0.000 1.077 155 L CA 1.347 56.069 54.840 -0.196 0.000 0.747 155 L CB -1.134 40.797 42.059 -0.212 0.000 0.896 155 L HN 0.274 nan 8.230 nan 0.000 0.432 156 L N -0.124 121.102 121.223 0.005 0.000 1.989 156 L HA -0.255 4.084 4.340 -0.002 0.000 0.211 156 L C 2.203 179.080 176.870 0.012 0.000 1.071 156 L CA 2.391 57.227 54.840 -0.006 0.000 0.749 156 L CB -1.043 40.966 42.059 -0.084 0.000 0.890 156 L HN 0.514 nan 8.230 nan 0.000 0.431 157 D N -1.003 119.413 120.400 0.027 0.000 2.092 157 D HA -0.269 4.370 4.640 -0.002 0.000 0.193 157 D C 2.212 178.516 176.300 0.006 0.000 0.994 157 D CA 1.737 55.765 54.000 0.047 0.000 0.828 157 D CB -0.263 40.573 40.800 0.060 0.000 0.963 157 D HN 0.303 nan 8.370 nan 0.000 0.450 158 L N 0.118 121.323 121.223 -0.031 0.000 2.051 158 L HA -0.183 4.156 4.340 -0.002 0.000 0.214 158 L C 2.217 179.144 176.870 0.095 0.000 1.076 158 L CA 1.584 56.416 54.840 -0.013 0.000 0.758 158 L CB -0.417 41.574 42.059 -0.113 0.000 0.890 158 L HN 0.230 nan 8.230 nan 0.000 0.433 159 L N -1.631 119.599 121.223 0.011 0.000 2.056 159 L HA -0.227 4.112 4.340 -0.002 0.000 0.207 159 L C 2.487 179.416 176.870 0.099 0.000 1.078 159 L CA 1.186 56.056 54.840 0.051 0.000 0.749 159 L CB -0.619 41.461 42.059 0.035 0.000 0.901 159 L HN 0.298 nan 8.230 nan 0.000 0.433 160 L N 0.298 121.565 121.223 0.072 0.000 2.012 160 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 160 L C 2.598 179.510 176.870 0.069 0.000 1.073 160 L CA 1.601 56.489 54.840 0.080 0.000 0.748 160 L CB -0.582 41.536 42.059 0.097 0.000 0.891 160 L HN 0.364 nan 8.230 nan 0.000 0.431 161 I N -3.412 117.164 120.570 0.010 0.000 2.546 161 I HA -0.214 3.955 4.170 -0.002 0.000 0.255 161 I C 2.164 178.226 176.117 -0.092 0.000 1.163 161 I CA 1.399 62.646 61.300 -0.088 0.000 1.457 161 I CB -0.632 37.175 38.000 -0.321 0.000 1.092 161 I HN 0.198 nan 8.210 nan 0.000 0.434 162 H N 1.171 120.244 119.070 0.005 0.000 2.436 162 H HA 0.039 4.594 4.556 -0.002 0.000 0.294 162 H C 2.110 177.512 175.328 0.123 0.000 1.048 162 H CA 1.157 57.270 56.048 0.108 0.000 1.353 162 H CB 0.070 29.897 29.762 0.109 0.000 1.414 162 H HN 0.301 nan 8.280 nan 0.000 0.536 163 E N 0.317 120.629 120.200 0.187 0.000 2.153 163 E HA -0.106 4.243 4.350 -0.002 0.000 0.194 163 E C 2.252 178.921 176.600 0.115 0.000 0.988 163 E CA 0.568 57.053 56.400 0.141 0.000 0.811 163 E CB -0.013 29.755 29.700 0.113 0.000 0.746 163 E HN 0.294 nan 8.360 nan 0.000 0.466 164 V N 1.073 121.047 119.914 0.100 0.000 2.379 164 V HA -0.209 3.910 4.120 -0.002 0.000 0.245 164 V C 2.419 178.576 176.094 0.106 0.000 1.044 164 V CA 1.115 63.466 62.300 0.086 0.000 1.036 164 V CB -0.403 31.461 31.823 0.068 0.000 0.664 164 V HN 0.170 nan 8.190 nan 0.000 0.453 165 L N 0.450 121.751 121.223 0.131 0.000 2.056 165 L HA 0.149 4.488 4.340 -0.002 0.000 0.207 165 L C 1.238 178.196 176.870 0.147 0.000 1.078 165 L CA 2.106 57.039 54.840 0.154 0.000 0.749 165 L CB -0.336 41.829 42.059 0.177 0.000 0.901 165 L HN 0.259 nan 8.230 nan 0.000 0.433 166 A N -0.594 122.325 122.820 0.165 0.000 2.984 166 A HA 0.587 4.906 4.320 -0.002 0.000 0.320 166 A C -2.565 175.099 177.584 0.133 0.000 1.142 166 A CA -1.122 51.005 52.037 0.150 0.000 0.772 166 A CB -0.180 18.934 19.000 0.190 0.000 1.195 166 A HN 0.060 nan 8.150 nan 0.000 0.459 167 P HA 0.257 nan 4.420 nan 0.000 0.264 167 P C 1.176 178.526 177.300 0.084 0.000 1.183 167 P CA 2.190 65.343 63.100 0.089 0.000 0.763 167 P CB 0.712 32.454 31.700 0.069 0.000 0.807 168 G N 2.285 111.136 108.800 0.085 0.000 2.143 168 G HA2 -0.354 3.604 3.960 -0.002 0.000 0.249 168 G HA3 -0.354 3.604 3.960 -0.002 0.000 0.249 168 G C 1.049 176.006 174.900 0.095 0.000 0.981 168 G CA 0.188 45.334 45.100 0.076 0.000 0.665 168 G HN 0.705 nan 8.290 nan 0.000 0.528 169 C N -0.881 118.500 119.300 0.135 0.000 2.432 169 C HA 0.362 4.821 4.460 -0.002 0.000 0.280 169 C C 2.474 177.608 174.990 0.240 0.000 1.353 169 C CA 1.068 60.195 59.018 0.181 0.000 1.766 169 C CB -1.132 26.737 27.740 0.216 0.000 1.924 169 C HN 0.450 nan 8.230 nan 0.000 0.509 170 L N 1.232 122.581 121.223 0.209 0.000 2.599 170 L HA 0.031 4.370 4.340 -0.002 0.000 0.230 170 L C 1.800 178.758 176.870 0.146 0.000 1.141 170 L CA 0.699 55.686 54.840 0.244 0.000 0.877 170 L CB -0.698 41.472 42.059 0.186 0.000 1.009 170 L HN 0.253 nan 8.230 nan 0.000 0.447 171 D N 1.296 121.739 120.400 0.071 0.000 2.221 171 D HA -0.166 4.473 4.640 -0.002 0.000 0.204 171 D C 2.129 178.372 176.300 -0.094 0.000 0.982 171 D CA 1.346 55.347 54.000 0.001 0.000 0.857 171 D CB 0.156 40.952 40.800 -0.007 0.000 0.934 171 D HN 0.305 nan 8.370 nan 0.000 0.475 172 A N -0.711 121.975 122.820 -0.224 0.000 2.206 172 A HA 0.065 4.384 4.320 -0.002 0.000 0.211 172 A C 0.115 177.215 177.584 -0.807 0.000 1.158 172 A CA 0.228 51.899 52.037 -0.611 0.000 0.761 172 A CB -0.162 18.278 19.000 -0.933 0.000 0.801 172 A HN 0.102 nan 8.150 nan 0.000 0.473 173 F N -1.343 118.614 119.950 0.012 0.000 2.769 173 F HA 0.348 4.874 4.527 -0.002 0.000 0.358 173 F C -2.208 173.600 175.800 0.013 0.000 1.285 173 F CA -2.232 55.773 58.000 0.010 0.000 1.199 173 F CB 1.336 40.346 39.000 0.017 0.000 1.558 173 F HN -0.043 nan 8.300 nan 0.000 0.583 174 P HA -0.163 nan 4.420 nan 0.000 0.216 174 P C 1.802 179.151 177.300 0.083 0.000 1.153 174 P CA 1.595 64.736 63.100 0.069 0.000 0.858 174 P CB 0.380 32.099 31.700 0.030 0.000 0.789 175 L N -1.892 119.383 121.223 0.088 0.000 2.072 175 L HA -0.115 4.224 4.340 -0.002 0.000 0.205 175 L C 2.495 179.411 176.870 0.076 0.000 1.079 175 L CA 1.138 56.012 54.840 0.057 0.000 0.752 175 L CB -1.082 40.987 42.059 0.018 0.000 0.906 175 L HN -0.058 nan 8.230 nan 0.000 0.436 176 L N -0.696 120.580 121.223 0.089 0.000 2.012 176 L HA -0.238 4.101 4.340 -0.002 0.000 0.210 176 L C 2.908 179.884 176.870 0.177 0.000 1.073 176 L CA 1.383 56.287 54.840 0.106 0.000 0.748 176 L CB -0.614 41.486 42.059 0.070 0.000 0.891 176 L HN 0.249 nan 8.230 nan 0.000 0.431 177 S N -0.316 115.473 115.700 0.149 0.000 2.353 177 S HA -0.251 4.217 4.470 -0.002 0.000 0.222 177 S C 2.128 176.783 174.600 0.093 0.000 1.035 177 S CA 1.504 59.774 58.200 0.116 0.000 1.025 177 S CB -0.191 63.067 63.200 0.096 0.000 0.902 177 S HN 0.456 nan 8.310 nan 0.000 0.440 178 A N -0.182 122.689 122.820 0.086 0.000 1.933 178 A HA -0.060 4.259 4.320 -0.002 0.000 0.218 178 A C 2.011 179.636 177.584 0.068 0.000 1.175 178 A CA 1.721 53.792 52.037 0.057 0.000 0.628 178 A CB -1.098 17.927 19.000 0.042 0.000 0.814 178 A HN 0.794 nan 8.150 nan 0.000 0.444 179 Y N 0.587 120.862 120.300 -0.043 0.000 2.145 179 Y HA -0.183 4.366 4.550 -0.002 0.000 0.286 179 Y C 2.297 178.162 175.900 -0.059 0.000 1.145 179 Y CA 2.013 60.071 58.100 -0.071 0.000 1.148 179 Y CB -0.420 38.000 38.460 -0.066 0.000 0.981 179 Y HN 0.055 nan 8.280 nan 0.000 0.507 180 V N 0.377 120.291 119.914 -0.000 0.000 2.287 180 V HA -0.309 3.810 4.120 -0.002 0.000 0.248 180 V C 2.616 178.650 176.094 -0.100 0.000 1.053 180 V CA 2.067 64.312 62.300 -0.093 0.000 1.027 180 V CB -1.601 30.236 31.823 0.022 0.000 0.646 180 V HN 0.657 nan 8.190 nan 0.000 0.447 181 G N -0.867 107.906 108.800 -0.045 0.000 2.418 181 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.217 181 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.217 181 G C 1.744 176.601 174.900 -0.072 0.000 1.158 181 G CA 0.899 45.974 45.100 -0.040 0.000 0.771 181 G HN 0.415 nan 8.290 nan 0.000 0.545 182 R N -0.292 120.148 120.500 -0.100 0.000 2.066 182 R HA 0.107 4.446 4.340 -0.002 0.000 0.232 182 R C 2.622 178.830 176.300 -0.153 0.000 1.131 182 R CA 0.958 56.984 56.100 -0.123 0.000 0.955 182 R CB -0.305 29.910 30.300 -0.141 0.000 0.851 182 R HN 0.364 nan 8.270 nan 0.000 0.432 183 L N -0.242 120.832 121.223 -0.249 0.000 2.056 183 L HA -0.107 4.232 4.340 -0.002 0.000 0.207 183 L C 2.293 179.089 176.870 -0.125 0.000 1.078 183 L CA 1.132 55.836 54.840 -0.227 0.000 0.749 183 L CB -0.354 41.458 42.059 -0.411 0.000 0.901 183 L HN 0.192 nan 8.230 nan 0.000 0.433 184 S N 0.235 115.865 115.700 -0.116 0.000 2.442 184 S HA -0.099 4.370 4.470 -0.002 0.000 0.236 184 S C 1.949 176.529 174.600 -0.033 0.000 1.007 184 S CA 1.085 59.248 58.200 -0.061 0.000 0.965 184 S CB -0.166 63.004 63.200 -0.051 0.000 0.773 184 S HN 0.487 nan 8.310 nan 0.000 0.504 185 A N 1.107 123.905 122.820 -0.037 0.000 2.218 185 A HA 0.175 4.494 4.320 -0.002 0.000 0.209 185 A C 0.859 178.441 177.584 -0.003 0.000 1.168 185 A CA -0.162 51.865 52.037 -0.017 0.000 0.804 185 A CB -0.076 18.911 19.000 -0.022 0.000 0.834 185 A HN 0.337 nan 8.150 nan 0.000 0.482 186 R N 0.551 121.051 120.500 -0.000 0.000 2.484 186 R HA 0.130 4.469 4.340 -0.002 0.000 0.293 186 R C -1.799 174.523 176.300 0.037 0.000 1.023 186 R CA -1.128 54.987 56.100 0.025 0.000 1.037 186 R CB 0.218 30.542 30.300 0.040 0.000 0.951 186 R HN 0.155 nan 8.270 nan 0.000 0.418 187 P HA -0.202 nan 4.420 nan 0.000 0.215 187 P C 0.534 177.867 177.300 0.055 0.000 1.157 187 P CA 1.344 64.468 63.100 0.040 0.000 0.868 187 P CB 0.218 31.939 31.700 0.035 0.000 0.788 188 K N -1.099 119.339 120.400 0.064 0.000 2.097 188 K HA -0.115 4.204 4.320 -0.002 0.000 0.206 188 K C 1.962 178.632 176.600 0.116 0.000 1.049 188 K CA 0.985 57.322 56.287 0.083 0.000 0.933 188 K CB -0.788 31.755 32.500 0.071 0.000 0.717 188 K HN 0.051 nan 8.250 nan 0.000 0.442 189 L N 1.857 123.142 121.223 0.103 0.000 2.109 189 L HA -0.106 4.232 4.340 -0.002 0.000 0.207 189 L C 2.171 179.108 176.870 0.110 0.000 1.086 189 L CA 1.719 56.636 54.840 0.128 0.000 0.760 189 L CB -0.423 41.699 42.059 0.105 0.000 0.910 189 L HN -0.004 nan 8.230 nan 0.000 0.437 190 K N -0.530 119.908 120.400 0.062 0.000 2.020 190 K HA -0.230 4.089 4.320 -0.002 0.000 0.212 190 K C 2.001 178.623 176.600 0.038 0.000 1.050 190 K CA 1.729 58.035 56.287 0.031 0.000 0.929 190 K CB -0.302 32.212 32.500 0.022 0.000 0.714 190 K HN 0.428 nan 8.250 nan 0.000 0.443 191 A N 0.588 123.448 122.820 0.067 0.000 1.908 191 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 191 A C 2.023 179.662 177.584 0.091 0.000 1.181 191 A CA 1.567 53.646 52.037 0.070 0.000 0.627 191 A CB -0.824 18.226 19.000 0.082 0.000 0.818 191 A HN 0.551 nan 8.150 nan 0.000 0.445 192 F N 0.603 120.552 119.950 -0.002 0.000 2.113 192 F HA -0.087 4.439 4.527 -0.002 0.000 0.297 192 F C 1.820 177.576 175.800 -0.074 0.000 1.103 192 F CA 1.686 59.687 58.000 0.002 0.000 1.248 192 F CB -0.290 38.728 39.000 0.031 0.000 0.999 192 F HN 0.126 nan 8.300 nan 0.000 0.475 193 L N -0.062 121.010 121.223 -0.252 0.000 2.265 193 L HA -0.132 4.207 4.340 -0.002 0.000 0.215 193 L C 2.600 179.363 176.870 -0.178 0.000 1.117 193 L CA 0.892 55.433 54.840 -0.497 0.000 0.782 193 L CB -1.092 40.756 42.059 -0.351 0.000 0.914 193 L HN 0.265 nan 8.230 nan 0.000 0.441 194 A N -0.315 122.446 122.820 -0.099 0.000 2.016 194 A HA -0.021 4.298 4.320 -0.002 0.000 0.217 194 A C 1.534 179.098 177.584 -0.034 0.000 1.162 194 A CA 0.684 52.702 52.037 -0.032 0.000 0.662 194 A CB -0.320 18.672 19.000 -0.012 0.000 0.812 194 A HN 0.435 nan 8.150 nan 0.000 0.450 195 S N -0.357 115.292 115.700 -0.085 0.000 2.585 195 S HA 0.303 4.772 4.470 -0.002 0.000 0.273 195 S C -1.636 172.930 174.600 -0.057 0.000 1.339 195 S CA -0.769 57.390 58.200 -0.069 0.000 1.028 195 S CB 0.766 63.919 63.200 -0.079 0.000 0.906 195 S HN 0.065 nan 8.310 nan 0.000 0.528 196 P HA -0.189 nan 4.420 nan 0.000 0.216 196 P C 1.452 178.739 177.300 -0.022 0.000 1.150 196 P CA 1.734 64.821 63.100 -0.021 0.000 0.843 196 P CB -0.134 31.559 31.700 -0.012 0.000 0.787 197 E N -1.826 118.362 120.200 -0.020 0.000 2.204 197 E HA -0.241 4.107 4.350 -0.002 0.000 0.195 197 E C 1.807 178.428 176.600 0.034 0.000 0.990 197 E CA 0.929 57.348 56.400 0.032 0.000 0.821 197 E CB -0.916 28.842 29.700 0.095 0.000 0.750 197 E HN 0.283 nan 8.360 nan 0.000 0.477 198 Y N 1.167 121.303 120.300 -0.274 0.000 2.266 198 Y HA 0.018 4.566 4.550 -0.002 0.000 0.294 198 Y C 2.252 178.073 175.900 -0.132 0.000 1.127 198 Y CA 0.962 58.890 58.100 -0.287 0.000 1.140 198 Y CB -0.060 37.995 38.460 -0.675 0.000 1.071 198 Y HN -0.123 nan 8.280 nan 0.000 0.525 199 V N 1.293 121.185 119.914 -0.037 0.000 2.490 199 V HA -0.272 3.847 4.120 -0.002 0.000 0.250 199 V C 1.203 177.235 176.094 -0.105 0.000 1.061 199 V CA 2.058 64.320 62.300 -0.062 0.000 1.064 199 V CB -0.644 31.188 31.823 0.015 0.000 0.670 199 V HN 0.445 nan 8.190 nan 0.000 0.461 200 N N -0.010 118.644 118.700 -0.076 0.000 2.383 200 N HA 0.182 4.921 4.740 -0.002 0.000 0.192 200 N C 0.101 175.575 175.510 -0.060 0.000 1.141 200 N CA 0.283 53.300 53.050 -0.055 0.000 0.851 200 N CB 0.014 38.484 38.487 -0.028 0.000 0.976 200 N HN 0.403 nan 8.380 nan 0.000 0.465 201 L N 2.088 123.252 121.223 -0.098 0.000 2.309 201 L HA 0.440 4.779 4.340 -0.002 0.000 0.282 201 L C -2.018 174.783 176.870 -0.116 0.000 1.036 201 L CA -1.877 52.914 54.840 -0.081 0.000 0.806 201 L CB 1.517 43.546 42.059 -0.049 0.000 1.220 201 L HN -0.167 nan 8.230 nan 0.000 0.429 202 P HA 0.144 nan 4.420 nan 0.000 0.272 202 P C 0.869 178.131 177.300 -0.064 0.000 1.230 202 P CA -0.266 62.788 63.100 -0.077 0.000 0.788 202 P CB 1.430 33.092 31.700 -0.063 0.000 0.949 203 I N -0.061 120.475 120.570 -0.057 0.000 2.179 203 I HA -0.182 3.987 4.170 -0.002 0.000 0.242 203 I C 1.301 177.451 176.117 0.054 0.000 1.088 203 I CA 1.581 62.878 61.300 -0.004 0.000 1.357 203 I CB -0.384 37.629 38.000 0.022 0.000 1.051 203 I HN 0.395 nan 8.210 nan 0.000 0.409 204 N N -0.415 118.288 118.700 0.004 0.000 2.890 204 N HA 0.296 5.035 4.740 -0.002 0.000 0.317 204 N C 0.542 176.037 175.510 -0.024 0.000 1.355 204 N CA -0.049 53.010 53.050 0.015 0.000 0.803 204 N CB 1.011 39.394 38.487 -0.174 0.000 1.465 204 N HN 0.007 nan 8.380 nan 0.000 0.591 205 G N -0.549 108.273 108.800 0.036 0.000 3.126 205 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.224 205 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.224 205 G C 0.481 175.354 174.900 -0.045 0.000 1.142 205 G CA -0.061 45.041 45.100 0.002 0.000 0.759 205 G HN 0.611 nan 8.290 nan 0.000 0.550 206 N N -0.694 117.920 118.700 -0.144 0.000 2.238 206 N HA 0.212 4.951 4.740 -0.002 0.000 0.235 206 N C 1.270 176.651 175.510 -0.215 0.000 1.209 206 N CA 0.085 53.035 53.050 -0.167 0.000 0.879 206 N CB 0.157 38.520 38.487 -0.207 0.000 1.136 206 N HN 0.277 nan 8.380 nan 0.000 0.517 207 G N 0.260 108.937 108.800 -0.204 0.000 2.162 207 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.260 207 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.260 207 G C -0.379 174.354 174.900 -0.279 0.000 0.976 207 G CA 0.477 45.459 45.100 -0.197 0.000 0.655 207 G HN 0.511 nan 8.290 nan 0.000 0.533 208 K N 0.153 120.314 120.400 -0.400 0.000 2.203 208 K HA 0.715 5.034 4.320 -0.002 0.000 0.251 208 K C 0.305 176.632 176.600 -0.455 0.000 0.944 208 K CA -0.491 55.440 56.287 -0.594 0.000 0.829 208 K CB 1.598 33.528 32.500 -0.950 0.000 1.125 208 K HN 0.618 nan 8.250 nan 0.000 0.430 209 Q N 0.000 119.575 119.800 -0.375 0.000 2.315 209 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 209 Q CA 0.000 55.739 55.803 -0.107 0.000 1.022 209 Q CB 0.000 28.705 28.738 -0.055 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481