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_D 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 0.000 176.949 177.300 -0.585 0.000 1.155 1 P CA 0.000 62.856 63.100 -0.407 0.000 0.800 1 P CB 0.000 31.436 31.700 -0.440 0.000 0.726 2 P HA 0.240 nan 4.420 nan 0.000 0.280 2 P C -0.936 176.169 177.300 -0.325 0.000 1.244 2 P CA -0.082 62.843 63.100 -0.291 0.000 0.784 2 P CB 0.914 32.526 31.700 -0.147 0.000 0.913 3 Y N 0.209 120.479 120.300 -0.050 0.000 2.342 3 Y HA 0.428 4.978 4.550 -0.000 0.000 0.334 3 Y C 0.951 176.746 175.900 -0.175 0.000 1.067 3 Y CA -0.312 57.672 58.100 -0.194 0.000 1.128 3 Y CB 1.469 39.903 38.460 -0.044 0.000 1.200 3 Y HN 0.206 nan 8.280 nan 0.000 0.464 4 T N 3.067 117.473 114.554 -0.247 0.000 2.824 4 T HA 0.518 4.868 4.350 -0.000 0.000 0.282 4 T C -0.921 173.672 174.700 -0.178 0.000 0.993 4 T CA -0.679 61.345 62.100 -0.128 0.000 0.967 4 T CB 1.185 69.990 68.868 -0.106 0.000 0.960 4 T HN 0.274 nan 8.240 nan 0.000 0.441 5 V N 4.001 123.982 119.914 0.111 0.000 2.347 5 V HA 0.394 4.514 4.120 -0.000 0.000 0.280 5 V C -0.181 175.999 176.094 0.143 0.000 1.021 5 V CA -0.703 61.708 62.300 0.184 0.000 0.847 5 V CB 1.463 33.441 31.823 0.258 0.000 0.990 5 V HN 0.730 nan 8.190 nan 0.000 0.444 6 V N 6.450 126.421 119.914 0.094 0.000 2.328 6 V HA 0.596 4.716 4.120 -0.000 0.000 0.278 6 V C -0.720 175.425 176.094 0.085 0.000 1.021 6 V CA -0.461 61.879 62.300 0.066 0.000 0.838 6 V CB 0.870 32.714 31.823 0.035 0.000 0.999 6 V HN 0.767 nan 8.190 nan 0.000 0.447 7 Y N 4.370 124.565 120.300 -0.175 0.000 2.702 7 Y HA 0.573 5.123 4.550 -0.000 0.000 0.336 7 Y C -0.773 174.932 175.900 -0.325 0.000 1.203 7 Y CA -2.040 55.867 58.100 -0.321 0.000 1.072 7 Y CB 1.305 39.707 38.460 -0.097 0.000 1.327 7 Y HN 0.490 nan 8.280 nan 0.000 0.456 8 F N 4.261 123.889 119.950 -0.536 0.000 2.490 8 F HA 0.304 4.831 4.527 -0.000 0.000 0.336 8 F C -1.716 173.895 175.800 -0.316 0.000 1.178 8 F CA -1.843 55.871 58.000 -0.475 0.000 1.301 8 F CB -0.099 38.518 39.000 -0.638 0.000 1.175 8 F HN 0.173 nan 8.300 nan 0.000 0.593 9 P HA 0.172 nan 4.420 nan 0.000 0.244 9 P C -0.926 176.383 177.300 0.015 0.000 1.769 9 P CA 0.419 63.543 63.100 0.040 0.000 1.102 9 P CB 0.200 31.923 31.700 0.039 0.000 1.937 10 V N 3.067 123.000 119.914 0.032 0.000 3.120 10 V HA 0.285 4.405 4.120 -0.000 0.000 0.303 10 V C 1.535 177.750 176.094 0.202 0.000 1.238 10 V CA -0.783 61.549 62.300 0.054 0.000 1.008 10 V CB 2.526 34.346 31.823 -0.004 0.000 1.064 10 V HN 0.162 nan 8.190 nan 0.000 0.434 11 R N 1.666 122.252 120.500 0.143 0.000 2.056 11 R HA 0.148 4.488 4.340 -0.000 0.000 0.227 11 R C 1.710 178.188 176.300 0.296 0.000 1.149 11 R CA 1.289 57.486 56.100 0.161 0.000 0.937 11 R CB -0.519 29.775 30.300 -0.010 0.000 0.835 11 R HN 1.152 nan 8.270 nan 0.000 0.430 12 G N 1.264 110.228 108.800 0.274 0.000 2.684 12 G HA2 -0.411 3.548 3.960 -0.000 0.000 0.342 12 G HA3 -0.411 3.548 3.960 -0.000 0.000 0.342 12 G C 0.585 175.616 174.900 0.217 0.000 1.316 12 G CA 1.053 46.348 45.100 0.325 0.000 0.994 12 G HN 0.417 nan 8.290 nan 0.000 0.541 13 R N -0.694 119.909 120.500 0.172 0.000 2.320 13 R HA 0.248 4.588 4.340 -0.000 0.000 0.211 13 R C 1.804 177.953 176.300 -0.252 0.000 0.931 13 R CA 0.598 56.679 56.100 -0.032 0.000 1.071 13 R CB -0.232 30.060 30.300 -0.013 0.000 1.025 13 R HN 0.390 nan 8.270 nan 0.000 0.495 14 C N -0.678 118.430 119.300 -0.320 0.000 2.912 14 C HA 0.288 4.748 4.460 -0.000 0.000 0.274 14 C C 2.494 177.447 174.990 -0.062 0.000 1.248 14 C CA -0.118 58.727 59.018 -0.288 0.000 1.694 14 C CB 0.019 27.527 27.740 -0.386 0.000 2.024 14 C HN 0.544 nan 8.230 nan 0.000 0.605 15 A N 1.624 124.482 122.820 0.062 0.000 1.859 15 A HA -0.066 4.253 4.320 -0.000 0.000 0.217 15 A C 2.392 180.049 177.584 0.121 0.000 1.198 15 A CA 2.362 54.511 52.037 0.188 0.000 0.629 15 A CB -1.091 18.040 19.000 0.218 0.000 0.830 15 A HN 0.552 nan 8.150 nan 0.000 0.446 16 A N 0.112 122.960 122.820 0.046 0.000 1.883 16 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 16 A C 2.175 179.675 177.584 -0.140 0.000 1.186 16 A CA 2.104 54.151 52.037 0.016 0.000 0.624 16 A CB -0.924 18.091 19.000 0.026 0.000 0.822 16 A HN 1.216 nan 8.150 nan 0.000 0.444 17 L N -1.513 119.567 121.223 -0.237 0.000 2.141 17 L HA -0.027 4.313 4.340 -0.000 0.000 0.209 17 L C 2.148 178.659 176.870 -0.599 0.000 1.094 17 L CA 2.102 56.684 54.840 -0.430 0.000 0.763 17 L CB -0.799 40.976 42.059 -0.473 0.000 0.908 17 L HN 0.227 nan 8.230 nan 0.000 0.437 18 R N -0.318 119.887 120.500 -0.491 0.000 2.073 18 R HA -0.016 4.324 4.340 -0.000 0.000 0.234 18 R C 2.327 178.152 176.300 -0.791 0.000 1.134 18 R CA 2.041 57.732 56.100 -0.681 0.000 0.952 18 R CB -0.545 29.723 30.300 -0.054 0.000 0.850 18 R HN 0.411 nan 8.270 nan 0.000 0.433 19 M N 0.592 119.948 119.600 -0.406 0.000 2.082 19 M HA -0.225 4.255 4.480 -0.000 0.000 0.258 19 M C 2.446 178.366 176.300 -0.633 0.000 1.069 19 M CA 1.651 56.752 55.300 -0.332 0.000 1.102 19 M CB -0.463 32.175 32.600 0.064 0.000 1.336 19 M HN 0.259 nan 8.290 nan 0.000 0.404 20 L N 0.600 121.229 121.223 -0.990 0.000 1.994 20 L HA -0.242 4.098 4.340 -0.000 0.000 0.208 20 L C 2.298 178.670 176.870 -0.830 0.000 1.071 20 L CA 1.475 55.419 54.840 -1.494 0.000 0.745 20 L CB -0.239 41.114 42.059 -1.177 0.000 0.892 20 L HN 0.270 nan 8.230 nan 0.000 0.431 21 L N -0.232 120.529 121.223 -0.770 0.000 2.042 21 L HA -0.218 4.121 4.340 -0.000 0.000 0.210 21 L C 2.840 179.514 176.870 -0.326 0.000 1.076 21 L CA 1.288 55.758 54.840 -0.617 0.000 0.749 21 L CB -0.786 40.639 42.059 -1.056 0.000 0.893 21 L HN 0.400 nan 8.230 nan 0.000 0.432 22 A N -0.241 122.332 122.820 -0.411 0.000 1.855 22 A HA -0.281 4.039 4.320 -0.000 0.000 0.215 22 A C 1.986 179.519 177.584 -0.085 0.000 1.191 22 A CA 2.067 54.026 52.037 -0.131 0.000 0.613 22 A CB -0.725 17.986 19.000 -0.481 0.000 0.829 22 A HN 0.406 nan 8.150 nan 0.000 0.442 23 D N -0.960 119.350 120.400 -0.151 0.000 2.178 23 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 23 D C 1.806 178.100 176.300 -0.011 0.000 0.980 23 D CA 1.046 55.036 54.000 -0.017 0.000 0.842 23 D CB 0.000 40.873 40.800 0.120 0.000 0.948 23 D HN 0.334 nan 8.370 nan 0.000 0.472 24 Q N -0.746 119.001 119.800 -0.089 0.000 2.403 24 Q HA 0.189 4.528 4.340 -0.000 0.000 0.203 24 Q C 1.233 177.235 176.000 0.004 0.000 0.932 24 Q CA 0.707 56.483 55.803 -0.044 0.000 0.945 24 Q CB 0.638 29.317 28.738 -0.098 0.000 1.045 24 Q HN 0.381 nan 8.270 nan 0.000 0.511 25 G N 1.481 110.296 108.800 0.025 0.000 2.176 25 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.252 25 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.252 25 G C -0.027 174.932 174.900 0.099 0.000 1.024 25 G CA -0.022 45.116 45.100 0.062 0.000 0.755 25 G HN 0.169 nan 8.290 nan 0.000 0.507 26 Q N 0.217 120.097 119.800 0.134 0.000 2.259 26 Q HA 0.588 4.928 4.340 -0.000 0.000 0.246 26 Q C 0.369 176.575 176.000 0.343 0.000 0.920 26 Q CA -0.096 55.849 55.803 0.236 0.000 0.895 26 Q CB 1.546 30.429 28.738 0.241 0.000 1.220 26 Q HN 0.305 nan 8.270 nan 0.000 0.439 27 S N 1.980 117.866 115.700 0.310 0.000 2.554 27 S HA 0.669 5.139 4.470 -0.000 0.000 0.278 27 S C -0.605 174.279 174.600 0.473 0.000 1.242 27 S CA -0.723 57.642 58.200 0.275 0.000 1.051 27 S CB 0.479 63.741 63.200 0.104 0.000 0.986 27 S HN 0.574 nan 8.310 nan 0.000 0.502 28 W N 1.316 122.670 121.300 0.090 0.000 3.137 28 W HA 0.642 5.301 4.660 -0.000 0.000 0.324 28 W C -1.820 174.729 176.519 0.049 0.000 1.253 28 W CA -1.003 56.401 57.345 0.098 0.000 1.183 28 W CB 0.726 30.261 29.460 0.126 0.000 1.424 28 W HN 0.298 nan 8.180 nan 0.000 0.566 29 K N 2.342 122.841 120.400 0.165 0.000 2.156 29 K HA 0.254 4.574 4.320 -0.000 0.000 0.271 29 K C -0.475 176.218 176.600 0.155 0.000 0.995 29 K CA -0.838 55.471 56.287 0.037 0.000 0.890 29 K CB 1.642 34.159 32.500 0.028 0.000 1.073 29 K HN 0.373 nan 8.250 nan 0.000 0.454 30 E N 2.454 122.697 120.200 0.073 0.000 2.115 30 E HA 0.073 4.423 4.350 -0.000 0.000 0.282 30 E C -0.794 175.864 176.600 0.098 0.000 0.987 30 E CA -0.414 56.082 56.400 0.160 0.000 0.797 30 E CB 1.486 31.276 29.700 0.150 0.000 1.086 30 E HN 0.385 nan 8.360 nan 0.000 0.397 31 E N 2.385 122.646 120.200 0.101 0.000 2.046 31 E HA 0.181 4.531 4.350 -0.000 0.000 0.279 31 E C -1.125 175.517 176.600 0.069 0.000 0.989 31 E CA -0.528 55.912 56.400 0.067 0.000 0.798 31 E CB 0.725 30.455 29.700 0.049 0.000 1.086 31 E HN 0.100 nan 8.360 nan 0.000 0.399 32 V N 5.429 125.381 119.914 0.063 0.000 2.385 32 V HA 0.193 4.313 4.120 -0.000 0.000 0.269 32 V C -0.102 176.021 176.094 0.048 0.000 1.043 32 V CA -0.796 61.541 62.300 0.060 0.000 0.906 32 V CB 1.290 33.153 31.823 0.066 0.000 0.995 32 V HN 0.430 nan 8.190 nan 0.000 0.467 33 V N 5.552 125.471 119.914 0.009 0.000 2.368 33 V HA 0.256 4.376 4.120 -0.000 0.000 0.266 33 V C 0.905 177.102 176.094 0.172 0.000 1.045 33 V CA -0.320 62.007 62.300 0.046 0.000 0.899 33 V CB 1.147 32.895 31.823 -0.127 0.000 1.006 33 V HN 1.043 nan 8.190 nan 0.000 0.470 34 T N 2.059 116.716 114.554 0.172 0.000 2.828 34 T HA 0.282 4.632 4.350 -0.000 0.000 0.290 34 T C 1.320 176.159 174.700 0.231 0.000 1.019 34 T CA -0.479 61.722 62.100 0.167 0.000 1.031 34 T CB 1.481 70.415 68.868 0.110 0.000 1.001 34 T HN 0.140 nan 8.240 nan 0.000 0.531 35 V N 1.018 121.025 119.914 0.154 0.000 2.332 35 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 35 V C 2.835 179.038 176.094 0.182 0.000 1.055 35 V CA 2.386 64.776 62.300 0.150 0.000 1.038 35 V CB -1.079 30.777 31.823 0.054 0.000 0.651 35 V HN 1.076 nan 8.190 nan 0.000 0.450 36 E N -0.063 120.216 120.200 0.131 0.000 2.058 36 E HA -0.248 4.101 4.350 -0.000 0.000 0.194 36 E C 2.232 178.913 176.600 0.135 0.000 0.997 36 E CA 2.009 58.474 56.400 0.109 0.000 0.801 36 E CB -0.180 29.564 29.700 0.074 0.000 0.746 36 E HN 0.611 nan 8.360 nan 0.000 0.450 37 T N 0.611 115.267 114.554 0.169 0.000 2.720 37 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 37 T C 1.216 176.065 174.700 0.249 0.000 1.037 37 T CA 1.252 63.459 62.100 0.179 0.000 1.144 37 T CB -0.491 68.486 68.868 0.181 0.000 0.864 37 T HN 0.431 nan 8.240 nan 0.000 0.444 38 W N 1.661 123.040 121.300 0.131 0.000 2.355 38 W HA -0.163 4.496 4.660 -0.000 0.000 0.309 38 W C 2.386 178.962 176.519 0.094 0.000 1.206 38 W CA 1.331 58.774 57.345 0.163 0.000 1.284 38 W CB -0.232 29.407 29.460 0.297 0.000 1.145 38 W HN 0.322 nan 8.180 nan 0.000 0.502 39 Q N 0.260 120.146 119.800 0.143 0.000 2.170 39 Q HA -0.250 4.089 4.340 -0.000 0.000 0.203 39 Q C 2.248 178.222 176.000 -0.043 0.000 0.976 39 Q CA 1.443 57.259 55.803 0.022 0.000 0.858 39 Q CB -0.432 28.346 28.738 0.067 0.000 0.907 39 Q HN 0.146 nan 8.270 nan 0.000 0.433 40 E N -0.553 119.636 120.200 -0.018 0.000 2.130 40 E HA -0.199 4.150 4.350 -0.000 0.000 0.196 40 E C 1.188 177.733 176.600 -0.090 0.000 0.998 40 E CA 1.596 57.975 56.400 -0.035 0.000 0.806 40 E CB -0.043 29.655 29.700 -0.004 0.000 0.738 40 E HN 0.596 nan 8.360 nan 0.000 0.459 41 G N -0.686 108.012 108.800 -0.170 0.000 2.232 41 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.226 41 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.226 41 G C 1.385 176.153 174.900 -0.220 0.000 0.996 41 G CA 0.777 45.727 45.100 -0.248 0.000 0.626 41 G HN 0.333 nan 8.290 nan 0.000 0.509 42 S N -0.076 115.544 115.700 -0.134 0.000 2.355 42 S HA 0.003 4.473 4.470 -0.000 0.000 0.222 42 S C 2.227 176.777 174.600 -0.084 0.000 1.031 42 S CA 1.677 59.825 58.200 -0.087 0.000 0.993 42 S CB -0.191 62.984 63.200 -0.041 0.000 0.859 42 S HN 0.733 nan 8.310 nan 0.000 0.453 43 L N 2.267 123.448 121.223 -0.070 0.000 2.027 43 L HA -0.009 4.331 4.340 -0.000 0.000 0.206 43 L C 2.161 178.996 176.870 -0.059 0.000 1.074 43 L CA 1.938 56.783 54.840 0.009 0.000 0.745 43 L CB -0.661 41.480 42.059 0.137 0.000 0.898 43 L HN 0.165 nan 8.230 nan 0.000 0.433 44 K N -0.342 119.822 120.400 -0.394 0.000 2.020 44 K HA -0.226 4.094 4.320 -0.000 0.000 0.212 44 K C 2.005 178.469 176.600 -0.227 0.000 1.050 44 K CA 1.770 57.698 56.287 -0.598 0.000 0.929 44 K CB -0.452 31.282 32.500 -1.277 0.000 0.714 44 K HN 0.441 nan 8.250 nan 0.000 0.443 45 A N 0.844 123.536 122.820 -0.214 0.000 1.986 45 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 45 A C 2.092 179.623 177.584 -0.088 0.000 1.171 45 A CA 2.322 54.282 52.037 -0.127 0.000 0.640 45 A CB -0.779 18.154 19.000 -0.111 0.000 0.811 45 A HN 0.627 nan 8.150 nan 0.000 0.451 46 S N -1.865 113.800 115.700 -0.059 0.000 2.522 46 S HA 0.025 4.495 4.470 -0.000 0.000 0.227 46 S C 0.639 175.224 174.600 -0.025 0.000 0.986 46 S CA 0.292 58.480 58.200 -0.020 0.000 0.929 46 S CB -1.047 62.168 63.200 0.026 0.000 0.769 46 S HN 0.454 nan 8.310 nan 0.000 0.529 47 C N 2.254 121.518 119.300 -0.059 0.000 2.527 47 C HA 0.430 4.890 4.460 -0.000 0.000 0.396 47 C C 1.806 176.451 174.990 -0.574 0.000 1.289 47 C CA -0.778 58.079 59.018 -0.268 0.000 2.047 47 C CB 0.347 28.110 27.740 0.038 0.000 2.568 47 C HN 0.630 nan 8.230 nan 0.000 0.573 48 L N 3.156 123.636 121.223 -1.239 0.000 2.013 48 L HA -0.153 4.187 4.340 -0.000 0.000 0.212 48 L C 1.263 177.707 176.870 -0.709 0.000 1.073 48 L CA 2.308 56.585 54.840 -0.938 0.000 0.753 48 L CB -0.513 40.881 42.059 -1.108 0.000 0.890 48 L HN 0.796 nan 8.230 nan 0.000 0.432 49 Y N -0.376 119.753 120.300 -0.285 0.000 2.607 49 Y HA 0.491 5.041 4.550 -0.000 0.000 0.266 49 Y C 1.622 177.516 175.900 -0.010 0.000 1.178 49 Y CA -0.314 57.731 58.100 -0.092 0.000 1.226 49 Y CB -0.223 38.218 38.460 -0.031 0.000 1.144 49 Y HN 0.220 nan 8.280 nan 0.000 0.528 50 G N 0.482 109.322 108.800 0.068 0.000 2.179 50 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.257 50 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.257 50 G C -0.002 175.139 174.900 0.402 0.000 1.010 50 G CA 0.266 45.460 45.100 0.155 0.000 0.736 50 G HN 0.424 nan 8.290 nan 0.000 0.513 51 Q N -1.407 118.627 119.800 0.391 0.000 2.495 51 Q HA 0.739 5.079 4.340 -0.000 0.000 0.287 51 Q C -0.212 175.997 176.000 0.348 0.000 1.078 51 Q CA -0.990 55.060 55.803 0.412 0.000 0.793 51 Q CB 1.989 30.901 28.738 0.290 0.000 1.459 51 Q HN 0.247 nan 8.270 nan 0.000 0.422 52 L N 1.646 122.973 121.223 0.174 0.000 2.334 52 L HA 0.613 4.953 4.340 -0.000 0.000 0.270 52 L C -2.091 174.923 176.870 0.240 0.000 1.018 52 L CA -2.079 52.847 54.840 0.143 0.000 0.811 52 L CB 0.943 42.877 42.059 -0.208 0.000 1.271 52 L HN 0.409 nan 8.230 nan 0.000 0.443 53 P HA 0.130 nan 4.420 nan 0.000 0.272 53 P C -1.406 175.952 177.300 0.098 0.000 1.223 53 P CA -0.388 62.719 63.100 0.011 0.000 0.784 53 P CB 1.240 32.783 31.700 -0.262 0.000 0.923 54 K N 1.668 122.101 120.400 0.055 0.000 2.259 54 K HA 0.557 4.877 4.320 -0.000 0.000 0.249 54 K C -1.844 174.740 176.600 -0.027 0.000 0.942 54 K CA -0.709 55.513 56.287 -0.108 0.000 0.816 54 K CB 1.101 33.569 32.500 -0.055 0.000 1.155 54 K HN 0.359 nan 8.250 nan 0.000 0.428 55 F N 2.206 121.978 119.950 -0.297 0.000 2.581 55 F HA 0.303 4.829 4.527 -0.000 0.000 0.311 55 F C -1.321 174.384 175.800 -0.157 0.000 1.113 55 F CA -0.484 57.409 58.000 -0.179 0.000 0.935 55 F CB 2.314 41.207 39.000 -0.177 0.000 1.232 55 F HN 0.530 nan 8.300 nan 0.000 0.445 56 Q N 3.822 123.269 119.800 -0.589 0.000 2.331 56 Q HA 0.355 4.695 4.340 -0.000 0.000 0.267 56 Q C -1.942 173.787 176.000 -0.453 0.000 1.006 56 Q CA -0.462 55.114 55.803 -0.378 0.000 0.818 56 Q CB 1.590 30.184 28.738 -0.239 0.000 1.276 56 Q HN 0.543 nan 8.270 nan 0.000 0.450 57 D N 3.481 123.797 120.400 -0.139 0.000 2.420 57 D HA 0.494 5.134 4.640 -0.000 0.000 0.255 57 D C 0.659 176.947 176.300 -0.020 0.000 1.185 57 D CA 0.673 54.701 54.000 0.046 0.000 0.904 57 D CB 0.432 41.508 40.800 0.460 0.000 1.102 57 D HN 0.702 nan 8.370 nan 0.000 0.534 58 G N 4.611 113.353 108.800 -0.098 0.000 2.634 58 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.318 58 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.318 58 G C 0.737 175.601 174.900 -0.060 0.000 1.207 58 G CA 0.598 45.651 45.100 -0.079 0.000 0.987 58 G HN 0.544 nan 8.290 nan 0.000 0.547 59 D N 0.529 120.906 120.400 -0.038 0.000 2.340 59 D HA 0.201 4.841 4.640 -0.000 0.000 0.220 59 D C 1.011 177.291 176.300 -0.034 0.000 1.039 59 D CA 0.078 54.058 54.000 -0.034 0.000 0.866 59 D CB 0.153 40.939 40.800 -0.022 0.000 0.913 59 D HN 0.266 nan 8.370 nan 0.000 0.523 60 L N 1.488 122.690 121.223 -0.035 0.000 2.313 60 L HA 0.215 4.555 4.340 -0.000 0.000 0.282 60 L C -0.315 176.512 176.870 -0.072 0.000 1.092 60 L CA 0.255 55.065 54.840 -0.050 0.000 0.831 60 L CB 1.026 43.047 42.059 -0.064 0.000 1.159 60 L HN -0.285 nan 8.230 nan 0.000 0.442 61 T N 6.767 121.275 114.554 -0.077 0.000 2.771 61 T HA 0.602 4.952 4.350 -0.000 0.000 0.281 61 T C -0.168 174.441 174.700 -0.152 0.000 0.982 61 T CA -0.319 61.704 62.100 -0.128 0.000 0.978 61 T CB 0.662 69.466 68.868 -0.107 0.000 0.930 61 T HN 0.437 nan 8.240 nan 0.000 0.447 62 L N 2.821 123.919 121.223 -0.208 0.000 2.323 62 L HA 0.714 5.054 4.340 -0.000 0.000 0.265 62 L C -1.100 175.510 176.870 -0.434 0.000 1.012 62 L CA -1.226 53.508 54.840 -0.177 0.000 0.820 62 L CB 1.535 43.554 42.059 -0.067 0.000 1.334 62 L HN 0.598 nan 8.230 nan 0.000 0.427 63 Y N -0.635 119.705 120.300 0.067 0.000 2.605 63 Y HA 0.536 5.086 4.550 -0.000 0.000 0.343 63 Y C -0.808 175.158 175.900 0.110 0.000 1.036 63 Y CA -0.889 57.275 58.100 0.105 0.000 1.065 63 Y CB 1.650 40.193 38.460 0.138 0.000 1.288 63 Y HN 0.426 nan 8.280 nan 0.000 0.481 64 Q N 0.127 120.083 119.800 0.260 0.000 2.554 64 Q HA -0.127 4.213 4.340 -0.000 0.000 0.224 64 Q C 0.857 176.852 176.000 -0.008 0.000 1.291 64 Q CA 0.534 56.411 55.803 0.123 0.000 0.526 64 Q CB -0.957 27.855 28.738 0.123 0.000 0.663 64 Q HN 1.009 nan 8.270 nan 0.000 0.319 65 S N 1.403 117.076 115.700 -0.044 0.000 2.374 65 S HA -0.224 4.246 4.470 -0.000 0.000 0.227 65 S C 1.160 175.671 174.600 -0.148 0.000 1.037 65 S CA 1.669 59.793 58.200 -0.127 0.000 1.024 65 S CB 0.015 63.150 63.200 -0.108 0.000 0.861 65 S HN 0.640 nan 8.310 nan 0.000 0.456 66 N N 1.165 119.811 118.700 -0.090 0.000 2.270 66 N HA -0.001 4.739 4.740 -0.000 0.000 0.181 66 N C 1.747 177.158 175.510 -0.166 0.000 1.016 66 N CA 1.521 54.510 53.050 -0.101 0.000 0.870 66 N CB -0.941 37.531 38.487 -0.025 0.000 0.979 66 N HN 0.522 nan 8.380 nan 0.000 0.431 67 T N 2.102 116.587 114.554 -0.114 0.000 2.708 67 T HA -0.003 4.347 4.350 -0.000 0.000 0.266 67 T C 2.141 176.724 174.700 -0.196 0.000 1.037 67 T CA 0.727 62.760 62.100 -0.112 0.000 1.146 67 T CB -0.163 68.690 68.868 -0.024 0.000 0.865 67 T HN 0.160 nan 8.240 nan 0.000 0.435 68 I N 0.821 121.227 120.570 -0.274 0.000 2.163 68 I HA -0.183 3.987 4.170 -0.000 0.000 0.243 68 I C 2.310 178.123 176.117 -0.506 0.000 1.085 68 I CA 1.301 62.312 61.300 -0.482 0.000 1.347 68 I CB -0.515 37.052 38.000 -0.722 0.000 1.044 68 I HN 0.190 nan 8.210 nan 0.000 0.408 69 L N 0.092 121.035 121.223 -0.466 0.000 2.017 69 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 69 L C 2.813 179.158 176.870 -0.875 0.000 1.073 69 L CA 1.495 56.019 54.840 -0.528 0.000 0.745 69 L CB -0.530 41.325 42.059 -0.339 0.000 0.894 69 L HN 0.170 nan 8.230 nan 0.000 0.432 70 R N -1.346 118.604 120.500 -0.918 0.000 2.115 70 R HA -0.188 4.152 4.340 -0.000 0.000 0.230 70 R C 2.283 178.364 176.300 -0.364 0.000 1.111 70 R CA 1.280 56.816 56.100 -0.940 0.000 0.976 70 R CB -0.426 29.597 30.300 -0.462 0.000 0.870 70 R HN 0.397 nan 8.270 nan 0.000 0.445 71 H N 1.028 119.902 119.070 -0.326 0.000 2.326 71 H HA -0.016 4.539 4.556 -0.000 0.000 0.301 71 H C 1.888 177.122 175.328 -0.156 0.000 1.081 71 H CA 1.552 57.498 56.048 -0.170 0.000 1.334 71 H CB -0.231 29.445 29.762 -0.145 0.000 1.385 71 H HN 0.020 nan 8.280 nan 0.000 0.504 72 L N -0.334 120.636 121.223 -0.421 0.000 2.012 72 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 72 L C 2.870 179.585 176.870 -0.259 0.000 1.073 72 L CA 1.253 55.847 54.840 -0.410 0.000 0.748 72 L CB -0.989 40.790 42.059 -0.467 0.000 0.891 72 L HN 0.531 nan 8.230 nan 0.000 0.431 73 G N -0.376 108.275 108.800 -0.248 0.000 2.476 73 G HA2 -0.321 3.638 3.960 -0.000 0.000 0.218 73 G HA3 -0.321 3.638 3.960 -0.000 0.000 0.218 73 G C 1.766 176.743 174.900 0.129 0.000 1.164 73 G CA 0.951 46.036 45.100 -0.026 0.000 0.768 73 G HN 0.254 nan 8.290 nan 0.000 0.560 74 R N -0.015 120.562 120.500 0.128 0.000 2.066 74 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 74 R C 2.982 179.295 176.300 0.021 0.000 1.131 74 R CA 1.954 58.148 56.100 0.157 0.000 0.955 74 R CB -0.405 29.960 30.300 0.109 0.000 0.851 74 R HN 0.519 nan 8.270 nan 0.000 0.432 75 T N -1.944 112.552 114.554 -0.096 0.000 3.043 75 T HA 0.052 4.402 4.350 -0.000 0.000 0.263 75 T C 1.645 176.319 174.700 -0.043 0.000 1.094 75 T CA 0.539 62.582 62.100 -0.095 0.000 1.127 75 T CB 0.086 68.829 68.868 -0.208 0.000 0.905 75 T HN 0.175 nan 8.240 nan 0.000 0.490 76 L N 0.459 121.657 121.223 -0.043 0.000 2.640 76 L HA 0.453 4.793 4.340 -0.000 0.000 0.230 76 L C 1.598 178.473 176.870 0.008 0.000 1.123 76 L CA 0.134 54.965 54.840 -0.015 0.000 0.900 76 L CB -0.128 41.907 42.059 -0.040 0.000 1.146 76 L HN 0.518 nan 8.230 nan 0.000 0.484 77 G N 1.511 110.330 108.800 0.032 0.000 2.248 77 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.263 77 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.263 77 G C 0.028 174.964 174.900 0.059 0.000 1.082 77 G CA -0.131 44.999 45.100 0.050 0.000 0.863 77 G HN 0.299 nan 8.290 nan 0.000 0.495 78 L N -0.819 120.466 121.223 0.102 0.000 3.030 78 L HA 0.476 4.816 4.340 -0.000 0.000 0.252 78 L C 0.281 177.253 176.870 0.170 0.000 1.316 78 L CA -0.692 54.201 54.840 0.089 0.000 0.975 78 L CB 0.331 42.443 42.059 0.089 0.000 1.357 78 L HN 0.178 nan 8.230 nan 0.000 0.534 79 Y N 0.809 121.151 120.300 0.071 0.000 2.830 79 Y HA 0.484 5.034 4.550 -0.000 0.000 0.248 79 Y C 0.829 176.745 175.900 0.028 0.000 1.119 79 Y CA -0.395 57.772 58.100 0.112 0.000 1.164 79 Y CB 0.819 39.383 38.460 0.173 0.000 1.237 79 Y HN 0.362 nan 8.280 nan 0.000 0.598 80 G N 1.600 110.491 108.800 0.151 0.000 2.795 80 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.664 80 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.664 80 G C 0.686 175.622 174.900 0.060 0.000 1.381 80 G CA -0.089 45.060 45.100 0.082 0.000 0.853 80 G HN 0.436 nan 8.290 nan 0.000 0.545 81 K N -0.379 120.042 120.400 0.035 0.000 2.356 81 K HA 0.272 4.592 4.320 -0.000 0.000 0.195 81 K C 0.539 177.147 176.600 0.014 0.000 1.037 81 K CA 1.558 57.858 56.287 0.022 0.000 1.014 81 K CB 0.210 32.721 32.500 0.018 0.000 0.815 81 K HN 0.874 nan 8.250 nan 0.000 0.507 82 D N -1.053 119.354 120.400 0.013 0.000 2.838 82 D HA 0.004 4.644 4.640 -0.000 0.000 0.334 82 D C 0.368 176.663 176.300 -0.008 0.000 1.315 82 D CA -0.750 53.249 54.000 -0.002 0.000 0.917 82 D CB 0.561 41.361 40.800 0.001 0.000 1.435 82 D HN -0.114 nan 8.370 nan 0.000 0.517 83 Q N -0.812 118.977 119.800 -0.017 0.000 2.119 83 Q HA -0.172 4.167 4.340 -0.000 0.000 0.201 83 Q C 1.857 177.855 176.000 -0.002 0.000 0.972 83 Q CA 1.577 57.366 55.803 -0.023 0.000 0.847 83 Q CB -0.008 28.715 28.738 -0.025 0.000 0.903 83 Q HN 0.572 nan 8.270 nan 0.000 0.433 84 Q N 0.995 120.797 119.800 0.004 0.000 2.061 84 Q HA -0.231 4.108 4.340 -0.000 0.000 0.204 84 Q C 1.683 177.696 176.000 0.022 0.000 0.984 84 Q CA 1.532 57.342 55.803 0.011 0.000 0.846 84 Q CB 0.130 28.872 28.738 0.007 0.000 0.902 84 Q HN 0.380 nan 8.270 nan 0.000 0.421 85 E N -0.372 119.844 120.200 0.027 0.000 2.106 85 E HA -0.174 4.176 4.350 -0.000 0.000 0.192 85 E C 1.905 178.552 176.600 0.078 0.000 0.984 85 E CA 0.757 57.181 56.400 0.040 0.000 0.806 85 E CB -0.107 29.615 29.700 0.037 0.000 0.750 85 E HN 0.479 nan 8.360 nan 0.000 0.458 86 A N 1.515 124.390 122.820 0.092 0.000 1.933 86 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 86 A C 2.381 180.082 177.584 0.194 0.000 1.175 86 A CA 1.659 53.806 52.037 0.183 0.000 0.628 86 A CB -0.559 18.415 19.000 -0.043 0.000 0.814 86 A HN 0.295 nan 8.150 nan 0.000 0.444 87 A N -0.172 122.705 122.820 0.094 0.000 1.902 87 A HA -0.045 4.275 4.320 -0.000 0.000 0.217 87 A C 2.162 179.788 177.584 0.071 0.000 1.181 87 A CA 1.510 53.595 52.037 0.081 0.000 0.623 87 A CB -0.604 18.421 19.000 0.042 0.000 0.818 87 A HN 0.477 nan 8.150 nan 0.000 0.443 88 L N -0.556 120.695 121.223 0.047 0.000 2.093 88 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 88 L C 2.511 179.385 176.870 0.006 0.000 1.085 88 L CA 0.898 55.749 54.840 0.020 0.000 0.755 88 L CB -0.635 41.429 42.059 0.008 0.000 0.904 88 L HN 0.236 nan 8.230 nan 0.000 0.435 89 V N -0.075 119.846 119.914 0.011 0.000 2.287 89 V HA -0.316 3.803 4.120 -0.000 0.000 0.248 89 V C 2.171 178.212 176.094 -0.088 0.000 1.053 89 V CA 1.998 64.236 62.300 -0.104 0.000 1.027 89 V CB -0.519 31.213 31.823 -0.151 0.000 0.646 89 V HN 0.442 nan 8.190 nan 0.000 0.447 90 D N -0.623 119.841 120.400 0.107 0.000 2.123 90 D HA -0.222 4.418 4.640 -0.000 0.000 0.196 90 D C 2.052 178.405 176.300 0.088 0.000 0.992 90 D CA 1.731 55.828 54.000 0.162 0.000 0.833 90 D CB -0.279 40.654 40.800 0.221 0.000 0.954 90 D HN 0.439 nan 8.370 nan 0.000 0.455 91 M N 0.386 120.020 119.600 0.057 0.000 2.117 91 M HA -0.169 4.311 4.480 -0.000 0.000 0.262 91 M C 1.903 178.227 176.300 0.041 0.000 1.065 91 M CA 1.211 56.532 55.300 0.036 0.000 1.114 91 M CB 0.100 32.708 32.600 0.012 0.000 1.361 91 M HN -0.154 nan 8.290 nan 0.000 0.408 92 V N 1.092 121.026 119.914 0.033 0.000 2.261 92 V HA -0.312 3.807 4.120 -0.000 0.000 0.246 92 V C 2.304 178.464 176.094 0.110 0.000 1.047 92 V CA 2.324 64.680 62.300 0.094 0.000 1.015 92 V CB -1.254 30.585 31.823 0.027 0.000 0.642 92 V HN 0.635 nan 8.190 nan 0.000 0.446 93 N N -0.003 118.709 118.700 0.021 0.000 2.149 93 N HA -0.210 4.530 4.740 -0.000 0.000 0.188 93 N C 1.482 177.054 175.510 0.104 0.000 1.019 93 N CA 1.746 54.830 53.050 0.057 0.000 0.857 93 N CB -0.075 38.489 38.487 0.129 0.000 0.997 93 N HN 0.480 nan 8.380 nan 0.000 0.426 94 D N -0.239 120.224 120.400 0.105 0.000 2.183 94 D HA -0.045 4.595 4.640 -0.000 0.000 0.203 94 D C 1.816 178.179 176.300 0.104 0.000 0.969 94 D CA 0.794 54.850 54.000 0.095 0.000 0.842 94 D CB -0.682 40.164 40.800 0.077 0.000 0.957 94 D HN 0.371 nan 8.370 nan 0.000 0.484 95 G N 0.829 109.708 108.800 0.131 0.000 2.421 95 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 95 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 95 G C 1.860 176.949 174.900 0.314 0.000 1.171 95 G CA 0.815 46.035 45.100 0.200 0.000 0.775 95 G HN 0.228 nan 8.290 nan 0.000 0.543 96 V N 1.052 121.116 119.914 0.250 0.000 2.287 96 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 96 V C 2.700 178.850 176.094 0.093 0.000 1.053 96 V CA 2.461 64.799 62.300 0.063 0.000 1.027 96 V CB -0.417 31.363 31.823 -0.071 0.000 0.646 96 V HN 0.525 nan 8.190 nan 0.000 0.447 97 E N 0.678 120.938 120.200 0.101 0.000 2.058 97 E HA -0.247 4.103 4.350 -0.000 0.000 0.194 97 E C 1.776 178.446 176.600 0.117 0.000 0.997 97 E CA 1.950 58.409 56.400 0.099 0.000 0.801 97 E CB -0.448 29.302 29.700 0.084 0.000 0.746 97 E HN 0.595 nan 8.360 nan 0.000 0.450 98 D N -0.360 120.110 120.400 0.116 0.000 2.104 98 D HA -0.154 4.486 4.640 -0.000 0.000 0.194 98 D C 1.872 178.260 176.300 0.148 0.000 0.994 98 D CA 1.087 55.155 54.000 0.113 0.000 0.830 98 D CB -0.374 40.479 40.800 0.089 0.000 0.959 98 D HN 0.227 nan 8.370 nan 0.000 0.452 99 L N 0.734 122.057 121.223 0.167 0.000 2.093 99 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 99 L C 2.215 179.273 176.870 0.313 0.000 1.085 99 L CA 1.443 56.409 54.840 0.210 0.000 0.755 99 L CB -0.340 41.815 42.059 0.159 0.000 0.904 99 L HN -0.122 nan 8.230 nan 0.000 0.435 100 R N -1.343 119.308 120.500 0.252 0.000 2.091 100 R HA -0.204 4.136 4.340 -0.000 0.000 0.238 100 R C 2.340 178.830 176.300 0.317 0.000 1.136 100 R CA 2.052 58.323 56.100 0.285 0.000 0.959 100 R CB -0.688 29.720 30.300 0.180 0.000 0.856 100 R HN 0.512 nan 8.270 nan 0.000 0.437 101 C N 0.696 120.136 119.300 0.233 0.000 2.429 101 C HA -0.055 4.404 4.460 -0.000 0.000 0.277 101 C C 2.413 177.539 174.990 0.227 0.000 1.262 101 C CA 0.917 60.053 59.018 0.197 0.000 1.733 101 C CB -0.617 27.207 27.740 0.139 0.000 2.010 101 C HN 0.525 nan 8.230 nan 0.000 0.483 102 K N -0.573 119.997 120.400 0.284 0.000 2.057 102 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 102 K C 1.951 178.809 176.600 0.429 0.000 1.050 102 K CA 1.514 58.017 56.287 0.360 0.000 0.935 102 K CB -0.422 32.313 32.500 0.391 0.000 0.715 102 K HN 0.613 nan 8.250 nan 0.000 0.439 103 Y N 1.773 122.278 120.300 0.342 0.000 2.097 103 Y HA -0.308 4.242 4.550 -0.000 0.000 0.282 103 Y C 2.017 177.931 175.900 0.024 0.000 1.152 103 Y CA 1.426 59.587 58.100 0.102 0.000 1.136 103 Y CB -0.409 38.153 38.460 0.170 0.000 0.975 103 Y HN -0.246 nan 8.280 nan 0.000 0.498 104 V N -0.621 119.392 119.914 0.165 0.000 2.343 104 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 104 V C 2.662 178.832 176.094 0.125 0.000 1.051 104 V CA 2.055 64.451 62.300 0.161 0.000 1.036 104 V CB -1.147 30.846 31.823 0.284 0.000 0.654 104 V HN 0.548 nan 8.190 nan 0.000 0.451 105 S N -0.239 115.523 115.700 0.103 0.000 2.359 105 S HA -0.231 4.239 4.470 -0.000 0.000 0.224 105 S C 1.975 176.584 174.600 0.015 0.000 1.035 105 S CA 2.186 60.436 58.200 0.083 0.000 1.018 105 S CB -0.404 62.856 63.200 0.099 0.000 0.876 105 S HN 0.430 nan 8.310 nan 0.000 0.448 106 L N 1.978 123.154 121.223 -0.079 0.000 1.971 106 L HA -0.104 4.236 4.340 -0.000 0.000 0.215 106 L C 2.165 178.936 176.870 -0.166 0.000 1.072 106 L CA 1.945 56.673 54.840 -0.187 0.000 0.758 106 L CB -0.761 41.006 42.059 -0.487 0.000 0.889 106 L HN 0.325 nan 8.230 nan 0.000 0.433 107 I N -0.917 119.450 120.570 -0.337 0.000 2.113 107 I HA -0.359 3.811 4.170 -0.000 0.000 0.242 107 I C 2.397 178.315 176.117 -0.332 0.000 1.064 107 I CA 2.025 63.072 61.300 -0.422 0.000 1.320 107 I CB -1.409 36.121 38.000 -0.785 0.000 1.028 107 I HN 0.355 nan 8.210 nan 0.000 0.406 108 Y N 0.118 120.346 120.300 -0.119 0.000 2.478 108 Y HA -0.022 4.528 4.550 -0.000 0.000 0.261 108 Y C 2.274 178.146 175.900 -0.047 0.000 1.127 108 Y CA 1.029 59.079 58.100 -0.083 0.000 1.288 108 Y CB 0.044 38.462 38.460 -0.071 0.000 1.084 108 Y HN 0.330 nan 8.280 nan 0.000 0.530 109 T N -5.005 109.605 114.554 0.093 0.000 2.969 109 T HA 0.204 4.553 4.350 -0.000 0.000 0.258 109 T C 0.564 175.288 174.700 0.040 0.000 0.962 109 T CA 0.250 62.390 62.100 0.066 0.000 0.903 109 T CB -0.019 68.888 68.868 0.065 0.000 1.177 109 T HN 0.047 nan 8.240 nan 0.000 0.511 110 N N -0.043 118.675 118.700 0.030 0.000 2.498 110 N HA 0.230 4.970 4.740 -0.000 0.000 0.272 110 N C -0.140 175.372 175.510 0.003 0.000 1.534 110 N CA -0.481 52.580 53.050 0.018 0.000 0.873 110 N CB -0.109 38.386 38.487 0.012 0.000 1.415 110 N HN 0.267 nan 8.380 nan 0.000 0.496 111 Y N 0.873 121.112 120.300 -0.102 0.000 2.049 111 Y HA -0.085 4.464 4.550 -0.000 0.000 0.277 111 Y C 2.161 178.009 175.900 -0.086 0.000 1.143 111 Y CA 2.465 60.485 58.100 -0.135 0.000 1.115 111 Y CB 0.045 38.403 38.460 -0.171 0.000 0.975 111 Y HN 0.338 nan 8.280 nan 0.000 0.487 112 E N -0.731 119.489 120.200 0.033 0.000 2.031 112 E HA -0.197 4.152 4.350 -0.000 0.000 0.193 112 E C 2.092 178.637 176.600 -0.091 0.000 0.994 112 E CA 1.968 58.347 56.400 -0.035 0.000 0.800 112 E CB -0.220 29.514 29.700 0.058 0.000 0.752 112 E HN 0.369 nan 8.360 nan 0.000 0.447 113 V N 0.148 120.033 119.914 -0.049 0.000 2.379 113 V HA -0.115 4.005 4.120 -0.000 0.000 0.245 113 V C 2.307 178.371 176.094 -0.049 0.000 1.044 113 V CA 1.754 64.032 62.300 -0.037 0.000 1.036 113 V CB -0.556 31.260 31.823 -0.012 0.000 0.664 113 V HN 0.469 nan 8.190 nan 0.000 0.453 114 G N -0.611 108.150 108.800 -0.066 0.000 2.534 114 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 114 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 114 G C 1.573 176.433 174.900 -0.067 0.000 1.128 114 G CA 0.682 45.754 45.100 -0.047 0.000 0.784 114 G HN 0.488 nan 8.290 nan 0.000 0.542 115 K N 0.485 120.769 120.400 -0.193 0.000 2.057 115 K HA -0.136 4.183 4.320 -0.000 0.000 0.207 115 K C 2.068 178.643 176.600 -0.042 0.000 1.049 115 K CA 1.602 57.757 56.287 -0.220 0.000 0.931 115 K CB -0.196 32.015 32.500 -0.482 0.000 0.714 115 K HN 0.199 nan 8.250 nan 0.000 0.440 116 D N 0.857 121.233 120.400 -0.040 0.000 2.126 116 D HA -0.213 4.427 4.640 -0.000 0.000 0.190 116 D C 1.465 177.787 176.300 0.037 0.000 1.001 116 D CA 1.872 55.873 54.000 0.002 0.000 0.841 116 D CB -0.203 40.593 40.800 -0.007 0.000 0.949 116 D HN 0.207 nan 8.370 nan 0.000 0.446 117 D N -1.248 119.177 120.400 0.041 0.000 2.123 117 D HA -0.186 4.454 4.640 -0.000 0.000 0.196 117 D C 1.861 178.212 176.300 0.084 0.000 0.992 117 D CA 0.784 54.815 54.000 0.053 0.000 0.833 117 D CB -0.604 40.225 40.800 0.048 0.000 0.954 117 D HN 0.372 nan 8.370 nan 0.000 0.455 118 Y N 1.310 121.610 120.300 -0.000 0.000 2.097 118 Y HA -0.240 4.310 4.550 -0.000 0.000 0.282 118 Y C 2.313 178.247 175.900 0.057 0.000 1.152 118 Y CA 1.310 59.430 58.100 0.033 0.000 1.136 118 Y CB -0.274 38.200 38.460 0.022 0.000 0.975 118 Y HN -0.200 nan 8.280 nan 0.000 0.498 119 V N 0.465 120.523 119.914 0.240 0.000 2.427 119 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 119 V C 2.123 178.261 176.094 0.072 0.000 1.051 119 V CA 2.153 64.555 62.300 0.169 0.000 1.048 119 V CB -0.574 31.335 31.823 0.144 0.000 0.666 119 V HN 0.342 nan 8.190 nan 0.000 0.456 120 K N 0.557 120.984 120.400 0.045 0.000 2.103 120 K HA -0.124 4.196 4.320 -0.000 0.000 0.207 120 K C 2.129 178.728 176.600 -0.002 0.000 1.048 120 K CA 1.591 57.891 56.287 0.021 0.000 0.930 120 K CB -0.354 32.155 32.500 0.015 0.000 0.716 120 K HN 0.490 nan 8.250 nan 0.000 0.444 121 A N 0.690 123.486 122.820 -0.041 0.000 2.123 121 A HA -0.013 4.307 4.320 -0.000 0.000 0.214 121 A C 1.897 179.419 177.584 -0.104 0.000 1.152 121 A CA 0.379 52.367 52.037 -0.081 0.000 0.728 121 A CB -0.199 18.727 19.000 -0.125 0.000 0.814 121 A HN 0.187 nan 8.150 nan 0.000 0.464 122 L N 0.701 121.868 121.223 -0.094 0.000 2.046 122 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 122 L C -0.870 176.020 176.870 0.033 0.000 1.077 122 L CA 2.208 57.008 54.840 -0.066 0.000 0.747 122 L CB -1.121 40.966 42.059 0.046 0.000 0.896 122 L HN 0.140 nan 8.230 nan 0.000 0.432 123 P HA -0.112 nan 4.420 nan 0.000 0.215 123 P C 1.627 179.039 177.300 0.185 0.000 1.153 123 P CA 1.820 65.072 63.100 0.254 0.000 0.853 123 P CB -0.430 31.387 31.700 0.195 0.000 0.788 124 G N -0.402 108.436 108.800 0.065 0.000 2.448 124 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 124 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 124 G C 1.535 176.395 174.900 -0.066 0.000 1.127 124 G CA 0.521 45.621 45.100 0.001 0.000 0.766 124 G HN 0.243 nan 8.290 nan 0.000 0.552 125 Q N -0.362 119.392 119.800 -0.077 0.000 2.269 125 Q HA 0.216 4.556 4.340 -0.000 0.000 0.201 125 Q C 2.583 178.532 176.000 -0.086 0.000 0.946 125 Q CA 0.367 56.112 55.803 -0.096 0.000 0.877 125 Q CB 0.088 28.758 28.738 -0.113 0.000 0.963 125 Q HN 0.494 nan 8.270 nan 0.000 0.472 126 L N 0.049 121.191 121.223 -0.135 0.000 2.298 126 L HA 0.015 4.355 4.340 -0.000 0.000 0.209 126 L C 2.421 178.997 176.870 -0.491 0.000 1.084 126 L CA 0.382 55.088 54.840 -0.224 0.000 0.816 126 L CB -0.261 41.581 42.059 -0.362 0.000 0.967 126 L HN 0.106 nan 8.230 nan 0.000 0.460 127 K N 0.984 121.073 120.400 -0.519 0.000 2.089 127 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 127 K C -0.620 175.772 176.600 -0.346 0.000 1.048 127 K CA 1.803 57.842 56.287 -0.414 0.000 0.926 127 K CB -0.719 31.741 32.500 -0.067 0.000 0.714 127 K HN 0.162 nan 8.250 nan 0.000 0.448 128 P HA -0.133 nan 4.420 nan 0.000 0.218 128 P C 0.653 177.613 177.300 -0.567 0.000 1.148 128 P CA 1.256 64.043 63.100 -0.521 0.000 0.822 128 P CB -0.027 31.235 31.700 -0.731 0.000 0.784 129 F N -0.279 119.517 119.950 -0.257 0.000 2.206 129 F HA -0.058 4.469 4.527 -0.000 0.000 0.298 129 F C 2.455 178.083 175.800 -0.286 0.000 1.090 129 F CA 0.935 58.773 58.000 -0.270 0.000 1.323 129 F CB -1.257 37.572 39.000 -0.285 0.000 1.028 129 F HN -0.067 nan 8.300 nan 0.000 0.492 130 E N 0.567 120.665 120.200 -0.169 0.000 2.058 130 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 130 E C 2.061 178.605 176.600 -0.093 0.000 0.997 130 E CA 2.206 58.529 56.400 -0.128 0.000 0.801 130 E CB -0.540 29.100 29.700 -0.100 0.000 0.746 130 E HN 0.246 nan 8.360 nan 0.000 0.450 131 T N 0.957 115.438 114.554 -0.121 0.000 2.652 131 T HA -0.167 4.182 4.350 -0.000 0.000 0.267 131 T C 1.875 176.516 174.700 -0.098 0.000 1.039 131 T CA 1.586 63.626 62.100 -0.099 0.000 1.153 131 T CB -0.410 68.387 68.868 -0.119 0.000 0.863 131 T HN 0.117 nan 8.240 nan 0.000 0.428 132 L N 0.364 121.512 121.223 -0.124 0.000 2.013 132 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 132 L C 2.571 179.388 176.870 -0.089 0.000 1.073 132 L CA 1.316 56.097 54.840 -0.099 0.000 0.753 132 L CB -0.691 41.313 42.059 -0.092 0.000 0.890 132 L HN 0.246 nan 8.230 nan 0.000 0.432 133 L N -0.450 120.703 121.223 -0.116 0.000 2.012 133 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 133 L C 2.890 179.719 176.870 -0.068 0.000 1.073 133 L CA 1.712 56.481 54.840 -0.117 0.000 0.748 133 L CB -0.766 41.192 42.059 -0.167 0.000 0.891 133 L HN 0.457 nan 8.230 nan 0.000 0.431 134 S N -0.748 114.920 115.700 -0.054 0.000 2.420 134 S HA -0.275 4.195 4.470 -0.000 0.000 0.237 134 S C 1.701 176.283 174.600 -0.030 0.000 1.023 134 S CA 1.352 59.533 58.200 -0.032 0.000 0.991 134 S CB -0.327 62.859 63.200 -0.022 0.000 0.792 134 S HN 0.557 nan 8.310 nan 0.000 0.488 135 Q N 0.475 120.253 119.800 -0.037 0.000 2.282 135 Q HA 0.310 4.650 4.340 -0.000 0.000 0.206 135 Q C -0.250 175.735 176.000 -0.024 0.000 0.878 135 Q CA -0.123 55.662 55.803 -0.030 0.000 0.944 135 Q CB 0.223 28.941 28.738 -0.035 0.000 1.100 135 Q HN 0.542 nan 8.270 nan 0.000 0.509 136 N N 0.914 119.599 118.700 -0.026 0.000 2.569 136 N HA 0.027 4.767 4.740 -0.000 0.000 0.254 136 N C -0.950 174.554 175.510 -0.011 0.000 1.004 136 N CA -0.084 52.958 53.050 -0.012 0.000 0.904 136 N CB 0.452 38.934 38.487 -0.008 0.000 1.165 136 N HN -0.074 nan 8.380 nan 0.000 0.513 137 Q N 2.251 122.047 119.800 -0.006 0.000 2.457 137 Q HA -0.185 4.155 4.340 -0.000 0.000 0.283 137 Q C 0.676 176.666 176.000 -0.017 0.000 1.234 137 Q CA 1.141 56.939 55.803 -0.008 0.000 0.877 137 Q CB -2.134 26.602 28.738 -0.003 0.000 1.250 137 Q HN 1.104 nan 8.270 nan 0.000 0.481 138 G N -1.012 107.777 108.800 -0.017 0.000 2.296 138 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.282 138 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.282 138 G C 0.912 175.798 174.900 -0.024 0.000 1.014 138 G CA 1.235 46.324 45.100 -0.018 0.000 0.812 138 G HN 1.735 nan 8.290 nan 0.000 0.508 139 G N -1.316 107.464 108.800 -0.033 0.000 2.143 139 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.248 139 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.248 139 G C 0.899 175.775 174.900 -0.040 0.000 0.991 139 G CA 1.316 46.391 45.100 -0.043 0.000 0.689 139 G HN 0.924 nan 8.290 nan 0.000 0.522 140 K N -0.290 120.077 120.400 -0.054 0.000 2.379 140 K HA 0.146 4.465 4.320 -0.000 0.000 0.194 140 K C 2.348 178.845 176.600 -0.171 0.000 1.031 140 K CA 1.313 57.551 56.287 -0.082 0.000 1.037 140 K CB 0.207 32.671 32.500 -0.060 0.000 0.824 140 K HN 0.597 nan 8.250 nan 0.000 0.516 141 T N -1.662 112.775 114.554 -0.195 0.000 3.422 141 T HA 0.269 4.619 4.350 -0.000 0.000 0.192 141 T C 0.314 174.566 174.700 -0.746 0.000 0.857 141 T CA -0.169 61.664 62.100 -0.444 0.000 1.400 141 T CB -0.047 68.760 68.868 -0.101 0.000 1.864 141 T HN -0.112 nan 8.240 nan 0.000 0.415 142 F N -1.138 118.852 119.950 0.067 0.000 2.706 142 F HA 0.634 5.161 4.527 -0.001 0.000 0.328 142 F C 0.954 176.781 175.800 0.045 0.000 1.123 142 F CA -1.383 56.687 58.000 0.118 0.000 0.978 142 F CB 0.955 39.972 39.000 0.028 0.000 1.404 142 F HN 0.091 nan 8.300 nan 0.000 0.497 143 I N 0.596 121.303 120.570 0.228 0.000 2.361 143 I HA -0.010 4.160 4.170 -0.000 0.000 0.251 143 I C -0.006 176.114 176.117 0.004 0.000 1.133 143 I CA 1.417 62.706 61.300 -0.018 0.000 1.413 143 I CB -0.009 37.943 38.000 -0.079 0.000 1.073 143 I HN 0.110 nan 8.210 nan 0.000 0.424 144 V N 0.494 120.437 119.914 0.048 0.000 2.668 144 V HA 0.709 4.829 4.120 -0.000 0.000 0.304 144 V C 0.301 176.434 176.094 0.065 0.000 1.071 144 V CA -0.410 61.907 62.300 0.027 0.000 0.894 144 V CB 0.657 32.472 31.823 -0.014 0.000 1.008 144 V HN 0.569 nan 8.190 nan 0.000 0.425 145 G N 4.262 113.101 108.800 0.064 0.000 2.601 145 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.252 145 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.252 145 G C -0.052 174.938 174.900 0.149 0.000 1.294 145 G CA 0.452 45.597 45.100 0.074 0.000 0.912 145 G HN 0.695 nan 8.290 nan 0.000 0.574 146 D N 0.855 121.341 120.400 0.142 0.000 2.469 146 D HA 0.176 4.815 4.640 -0.000 0.000 0.213 146 D C 0.975 177.435 176.300 0.266 0.000 1.135 146 D CA 0.548 54.685 54.000 0.227 0.000 0.834 146 D CB 0.733 41.610 40.800 0.128 0.000 1.009 146 D HN 0.534 nan 8.370 nan 0.000 0.507 147 Q N 0.403 120.211 119.800 0.013 0.000 2.387 147 Q HA 0.454 4.794 4.340 -0.000 0.000 0.273 147 Q C -0.323 175.098 176.000 -0.965 0.000 1.089 147 Q CA -0.888 54.679 55.803 -0.393 0.000 0.824 147 Q CB 2.974 31.589 28.738 -0.205 0.000 1.367 147 Q HN 0.061 nan 8.270 nan 0.000 0.443 148 I N 1.758 121.390 120.570 -1.565 0.000 2.752 148 I HA -0.033 4.137 4.170 -0.000 0.000 0.287 148 I C -0.079 175.761 176.117 -0.461 0.000 1.188 148 I CA 0.762 61.370 61.300 -1.154 0.000 1.427 148 I CB 0.480 37.977 38.000 -0.839 0.000 1.365 148 I HN 0.735 nan 8.210 nan 0.000 0.585 149 S N 5.435 120.933 115.700 -0.338 0.000 2.671 149 S HA 0.361 4.831 4.470 -0.000 0.000 0.299 149 S C 0.630 175.143 174.600 -0.144 0.000 1.116 149 S CA -0.692 57.374 58.200 -0.224 0.000 0.912 149 S CB 1.234 64.246 63.200 -0.313 0.000 1.130 149 S HN 0.624 nan 8.310 nan 0.000 0.501 150 F N 0.375 120.274 119.950 -0.085 0.000 2.216 150 F HA 0.182 4.709 4.527 -0.000 0.000 0.300 150 F C 2.232 178.018 175.800 -0.024 0.000 1.085 150 F CA 0.841 58.830 58.000 -0.017 0.000 1.326 150 F CB -1.134 37.749 39.000 -0.195 0.000 1.027 150 F HN 0.642 nan 8.300 nan 0.000 0.497 151 A N 0.791 123.109 122.820 -0.837 0.000 1.972 151 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 151 A C 2.018 179.480 177.584 -0.203 0.000 1.169 151 A CA 1.826 53.570 52.037 -0.489 0.000 0.635 151 A CB -0.997 17.657 19.000 -0.577 0.000 0.810 151 A HN 0.510 nan 8.150 nan 0.000 0.446 152 D N -1.058 119.222 120.400 -0.200 0.000 2.097 152 D HA -0.175 4.465 4.640 -0.000 0.000 0.195 152 D C 1.665 177.853 176.300 -0.186 0.000 0.989 152 D CA 1.569 55.493 54.000 -0.126 0.000 0.827 152 D CB -0.317 40.350 40.800 -0.221 0.000 0.966 152 D HN 0.616 nan 8.370 nan 0.000 0.456 153 Y N 1.084 121.354 120.300 -0.049 0.000 2.181 153 Y HA -0.157 4.392 4.550 -0.000 0.000 0.288 153 Y C 2.320 178.197 175.900 -0.038 0.000 1.146 153 Y CA 0.942 59.012 58.100 -0.050 0.000 1.164 153 Y CB -0.553 37.864 38.460 -0.072 0.000 0.982 153 Y HN -0.041 nan 8.280 nan 0.000 0.515 154 N N 0.266 119.026 118.700 0.100 0.000 2.171 154 N HA -0.126 4.614 4.740 -0.000 0.000 0.184 154 N C 1.793 177.283 175.510 -0.034 0.000 1.021 154 N CA 0.763 53.837 53.050 0.040 0.000 0.854 154 N CB -0.435 38.080 38.487 0.047 0.000 0.994 154 N HN 0.283 nan 8.380 nan 0.000 0.426 155 L N 0.565 121.738 121.223 -0.084 0.000 2.017 155 L HA -0.030 4.310 4.340 -0.000 0.000 0.208 155 L C 2.121 178.946 176.870 -0.074 0.000 1.073 155 L CA 1.295 56.026 54.840 -0.183 0.000 0.745 155 L CB -1.186 40.750 42.059 -0.204 0.000 0.894 155 L HN 0.230 nan 8.230 nan 0.000 0.432 156 L N 0.051 121.281 121.223 0.011 0.000 1.997 156 L HA -0.296 4.044 4.340 -0.000 0.000 0.216 156 L C 2.232 179.114 176.870 0.022 0.000 1.074 156 L CA 2.500 57.345 54.840 0.008 0.000 0.763 156 L CB -1.166 40.861 42.059 -0.055 0.000 0.890 156 L HN 0.561 nan 8.230 nan 0.000 0.434 157 D N -1.208 119.216 120.400 0.040 0.000 2.104 157 D HA -0.256 4.384 4.640 -0.000 0.000 0.194 157 D C 2.207 178.518 176.300 0.019 0.000 0.994 157 D CA 1.600 55.637 54.000 0.062 0.000 0.830 157 D CB -0.223 40.627 40.800 0.082 0.000 0.959 157 D HN 0.327 nan 8.370 nan 0.000 0.452 158 L N 0.089 121.300 121.223 -0.019 0.000 2.013 158 L HA -0.147 4.192 4.340 -0.000 0.000 0.212 158 L C 2.215 179.126 176.870 0.069 0.000 1.073 158 L CA 1.521 56.355 54.840 -0.010 0.000 0.753 158 L CB -0.386 41.598 42.059 -0.125 0.000 0.890 158 L HN 0.212 nan 8.230 nan 0.000 0.432 159 L N -1.530 119.690 121.223 -0.006 0.000 2.056 159 L HA -0.234 4.105 4.340 -0.000 0.000 0.207 159 L C 2.491 179.414 176.870 0.088 0.000 1.078 159 L CA 1.244 56.105 54.840 0.035 0.000 0.749 159 L CB -0.642 41.431 42.059 0.023 0.000 0.901 159 L HN 0.302 nan 8.230 nan 0.000 0.433 160 L N 0.298 121.562 121.223 0.068 0.000 1.994 160 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 160 L C 2.608 179.514 176.870 0.061 0.000 1.071 160 L CA 1.601 56.487 54.840 0.077 0.000 0.745 160 L CB -0.604 41.515 42.059 0.100 0.000 0.892 160 L HN 0.345 nan 8.230 nan 0.000 0.431 161 I N -3.056 117.515 120.570 0.000 0.000 2.493 161 I HA -0.245 3.925 4.170 -0.000 0.000 0.254 161 I C 2.127 178.152 176.117 -0.153 0.000 1.160 161 I CA 1.539 62.767 61.300 -0.121 0.000 1.445 161 I CB -0.640 37.151 38.000 -0.348 0.000 1.086 161 I HN 0.243 nan 8.210 nan 0.000 0.433 162 H N 1.075 120.122 119.070 -0.039 0.000 2.436 162 H HA 0.062 4.618 4.556 -0.000 0.000 0.294 162 H C 2.104 177.492 175.328 0.101 0.000 1.048 162 H CA 1.042 57.131 56.048 0.068 0.000 1.353 162 H CB 0.089 29.901 29.762 0.083 0.000 1.414 162 H HN 0.295 nan 8.280 nan 0.000 0.536 163 E N 0.364 120.666 120.200 0.170 0.000 2.204 163 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 163 E C 2.166 178.829 176.600 0.104 0.000 0.990 163 E CA 0.543 57.022 56.400 0.131 0.000 0.821 163 E CB 0.066 29.829 29.700 0.106 0.000 0.750 163 E HN 0.299 nan 8.360 nan 0.000 0.477 164 V N 0.945 120.912 119.914 0.087 0.000 2.407 164 V HA -0.199 3.920 4.120 -0.000 0.000 0.245 164 V C 2.413 178.564 176.094 0.096 0.000 1.041 164 V CA 1.070 63.415 62.300 0.076 0.000 1.040 164 V CB -0.399 31.457 31.823 0.056 0.000 0.671 164 V HN 0.166 nan 8.190 nan 0.000 0.455 165 L N 0.482 121.774 121.223 0.116 0.000 2.056 165 L HA 0.156 4.496 4.340 -0.000 0.000 0.207 165 L C 1.253 178.212 176.870 0.147 0.000 1.078 165 L CA 2.072 57.002 54.840 0.150 0.000 0.749 165 L CB -0.293 41.867 42.059 0.169 0.000 0.901 165 L HN 0.257 nan 8.230 nan 0.000 0.433 166 A N -0.597 122.320 122.820 0.162 0.000 2.943 166 A HA 0.578 4.898 4.320 -0.000 0.000 0.327 166 A C -2.539 175.123 177.584 0.130 0.000 1.141 166 A CA -1.185 50.941 52.037 0.150 0.000 0.773 166 A CB -0.192 18.924 19.000 0.192 0.000 1.143 166 A HN 0.047 nan 8.150 nan 0.000 0.463 167 P HA 0.164 nan 4.420 nan 0.000 0.261 167 P C 1.228 178.575 177.300 0.078 0.000 1.173 167 P CA 2.413 65.562 63.100 0.083 0.000 0.760 167 P CB 0.601 32.340 31.700 0.064 0.000 0.783 168 G N 2.776 111.623 108.800 0.078 0.000 2.153 168 G HA2 -0.376 3.583 3.960 -0.000 0.000 0.252 168 G HA3 -0.376 3.583 3.960 -0.000 0.000 0.252 168 G C 1.072 176.022 174.900 0.084 0.000 0.994 168 G CA 0.271 45.412 45.100 0.069 0.000 0.698 168 G HN 0.734 nan 8.290 nan 0.000 0.521 169 C N -1.055 118.320 119.300 0.125 0.000 2.449 169 C HA 0.400 4.860 4.460 -0.000 0.000 0.283 169 C C 2.341 177.475 174.990 0.239 0.000 1.453 169 C CA 0.969 60.090 59.018 0.170 0.000 1.779 169 C CB -1.027 26.839 27.740 0.210 0.000 1.779 169 C HN 0.477 nan 8.230 nan 0.000 0.546 170 L N 0.728 122.075 121.223 0.207 0.000 2.607 170 L HA 0.132 4.472 4.340 -0.000 0.000 0.228 170 L C 1.718 178.681 176.870 0.156 0.000 1.123 170 L CA 0.294 55.299 54.840 0.275 0.000 0.890 170 L CB -0.529 41.651 42.059 0.202 0.000 1.103 170 L HN 0.206 nan 8.230 nan 0.000 0.468 171 D N 1.526 121.954 120.400 0.048 0.000 2.144 171 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 171 D C 2.136 178.370 176.300 -0.111 0.000 0.984 171 D CA 1.414 55.404 54.000 -0.017 0.000 0.834 171 D CB 0.226 41.011 40.800 -0.024 0.000 0.955 171 D HN 0.301 nan 8.370 nan 0.000 0.465 172 A N -0.289 122.350 122.820 -0.301 0.000 2.206 172 A HA 0.016 4.336 4.320 -0.000 0.000 0.211 172 A C 0.174 177.418 177.584 -0.567 0.000 1.158 172 A CA 0.186 51.904 52.037 -0.533 0.000 0.761 172 A CB -0.301 18.204 19.000 -0.824 0.000 0.801 172 A HN 0.050 nan 8.150 nan 0.000 0.473 173 F N -0.115 119.842 119.950 0.011 0.000 2.453 173 F HA 0.334 4.861 4.527 -0.000 0.000 0.358 173 F C -1.768 174.038 175.800 0.010 0.000 1.129 173 F CA -2.663 55.342 58.000 0.008 0.000 1.200 173 F CB 1.306 40.315 39.000 0.015 0.000 1.431 173 F HN 0.008 nan 8.300 nan 0.000 0.503 174 P HA -0.137 nan 4.420 nan 0.000 0.217 174 P C 1.695 179.046 177.300 0.085 0.000 1.150 174 P CA 1.368 64.516 63.100 0.080 0.000 0.832 174 P CB 0.629 32.355 31.700 0.043 0.000 0.787 175 L N -1.124 120.150 121.223 0.086 0.000 2.027 175 L HA -0.115 4.225 4.340 -0.000 0.000 0.206 175 L C 2.877 179.787 176.870 0.066 0.000 1.074 175 L CA 1.168 56.038 54.840 0.051 0.000 0.745 175 L CB -1.073 40.993 42.059 0.012 0.000 0.898 175 L HN -0.104 nan 8.230 nan 0.000 0.433 176 L N -0.682 120.585 121.223 0.074 0.000 2.012 176 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 176 L C 2.804 179.774 176.870 0.167 0.000 1.073 176 L CA 1.373 56.264 54.840 0.085 0.000 0.748 176 L CB -0.498 41.598 42.059 0.062 0.000 0.891 176 L HN 0.242 nan 8.230 nan 0.000 0.431 177 S N -0.091 115.699 115.700 0.149 0.000 2.359 177 S HA -0.233 4.237 4.470 -0.000 0.000 0.224 177 S C 2.122 176.779 174.600 0.095 0.000 1.035 177 S CA 1.411 59.682 58.200 0.118 0.000 1.018 177 S CB -0.394 62.865 63.200 0.098 0.000 0.876 177 S HN 0.531 nan 8.310 nan 0.000 0.448 178 A N 0.255 123.128 122.820 0.089 0.000 1.972 178 A HA -0.097 4.223 4.320 -0.000 0.000 0.219 178 A C 1.950 179.574 177.584 0.067 0.000 1.169 178 A CA 1.520 53.592 52.037 0.059 0.000 0.635 178 A CB -0.849 18.175 19.000 0.040 0.000 0.810 178 A HN 0.619 nan 8.150 nan 0.000 0.446 179 Y N 0.534 120.809 120.300 -0.042 0.000 2.163 179 Y HA -0.164 4.385 4.550 -0.000 0.000 0.288 179 Y C 2.278 178.143 175.900 -0.057 0.000 1.136 179 Y CA 1.949 60.008 58.100 -0.070 0.000 1.147 179 Y CB -0.401 38.020 38.460 -0.065 0.000 0.987 179 Y HN 0.051 nan 8.280 nan 0.000 0.509 180 V N 0.585 120.518 119.914 0.032 0.000 2.282 180 V HA -0.335 3.784 4.120 -0.000 0.000 0.249 180 V C 2.645 178.691 176.094 -0.081 0.000 1.057 180 V CA 2.065 64.333 62.300 -0.055 0.000 1.032 180 V CB -1.660 30.189 31.823 0.043 0.000 0.645 180 V HN 0.668 nan 8.190 nan 0.000 0.447 181 G N -0.652 108.126 108.800 -0.035 0.000 2.491 181 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.218 181 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.218 181 G C 1.722 176.581 174.900 -0.069 0.000 1.180 181 G CA 1.191 46.270 45.100 -0.036 0.000 0.774 181 G HN 0.436 nan 8.290 nan 0.000 0.562 182 R N -0.711 119.729 120.500 -0.099 0.000 2.070 182 R HA 0.002 4.342 4.340 -0.000 0.000 0.233 182 R C 2.588 178.797 176.300 -0.151 0.000 1.137 182 R CA 1.145 57.171 56.100 -0.124 0.000 0.945 182 R CB -0.378 29.831 30.300 -0.153 0.000 0.845 182 R HN 0.303 nan 8.270 nan 0.000 0.430 183 L N 0.330 121.404 121.223 -0.248 0.000 2.056 183 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 183 L C 2.317 179.111 176.870 -0.126 0.000 1.078 183 L CA 1.617 56.315 54.840 -0.236 0.000 0.749 183 L CB -0.601 41.199 42.059 -0.432 0.000 0.901 183 L HN 0.107 nan 8.230 nan 0.000 0.433 184 S N -0.659 114.973 115.700 -0.114 0.000 2.442 184 S HA -0.103 4.367 4.470 -0.000 0.000 0.236 184 S C 1.960 176.538 174.600 -0.036 0.000 1.007 184 S CA 0.950 59.114 58.200 -0.061 0.000 0.965 184 S CB -0.288 62.881 63.200 -0.052 0.000 0.773 184 S HN 0.485 nan 8.310 nan 0.000 0.504 185 A N 1.046 123.842 122.820 -0.039 0.000 2.218 185 A HA 0.179 4.499 4.320 -0.000 0.000 0.209 185 A C 0.884 178.464 177.584 -0.006 0.000 1.168 185 A CA -0.125 51.899 52.037 -0.021 0.000 0.804 185 A CB -0.062 18.923 19.000 -0.025 0.000 0.834 185 A HN 0.333 nan 8.150 nan 0.000 0.482 186 R N 0.608 121.107 120.500 -0.002 0.000 2.480 186 R HA 0.120 4.460 4.340 -0.000 0.000 0.303 186 R C -1.794 174.528 176.300 0.036 0.000 0.985 186 R CA -1.083 55.031 56.100 0.024 0.000 1.051 186 R CB 0.193 30.519 30.300 0.044 0.000 0.935 186 R HN 0.165 nan 8.270 nan 0.000 0.410 187 P HA -0.239 nan 4.420 nan 0.000 0.215 187 P C 0.744 178.076 177.300 0.053 0.000 1.157 187 P CA 1.251 64.374 63.100 0.038 0.000 0.874 187 P CB 0.251 31.971 31.700 0.034 0.000 0.790 188 K N -0.947 119.491 120.400 0.063 0.000 2.057 188 K HA -0.092 4.227 4.320 -0.000 0.000 0.206 188 K C 1.992 178.661 176.600 0.114 0.000 1.050 188 K CA 0.911 57.247 56.287 0.082 0.000 0.935 188 K CB -1.206 31.338 32.500 0.072 0.000 0.715 188 K HN 0.107 nan 8.250 nan 0.000 0.439 189 L N 2.099 123.385 121.223 0.105 0.000 2.017 189 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 189 L C 2.370 179.306 176.870 0.111 0.000 1.073 189 L CA 1.841 56.761 54.840 0.132 0.000 0.745 189 L CB -0.584 41.545 42.059 0.116 0.000 0.894 189 L HN 0.076 nan 8.230 nan 0.000 0.432 190 K N -0.751 119.684 120.400 0.058 0.000 2.044 190 K HA -0.254 4.066 4.320 -0.000 0.000 0.210 190 K C 1.972 178.587 176.600 0.025 0.000 1.049 190 K CA 1.774 58.074 56.287 0.022 0.000 0.927 190 K CB -0.308 32.202 32.500 0.017 0.000 0.713 190 K HN 0.452 nan 8.250 nan 0.000 0.443 191 A N 0.711 123.567 122.820 0.060 0.000 1.883 191 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 191 A C 2.034 179.674 177.584 0.092 0.000 1.186 191 A CA 1.599 53.677 52.037 0.068 0.000 0.624 191 A CB -0.890 18.161 19.000 0.084 0.000 0.822 191 A HN 0.543 nan 8.150 nan 0.000 0.444 192 F N 0.610 120.559 119.950 -0.002 0.000 2.102 192 F HA -0.123 4.404 4.527 -0.000 0.000 0.298 192 F C 1.884 177.638 175.800 -0.077 0.000 1.105 192 F CA 1.702 59.706 58.000 0.007 0.000 1.239 192 F CB -0.347 38.678 39.000 0.042 0.000 0.991 192 F HN 0.132 nan 8.300 nan 0.000 0.474 193 L N -0.194 120.862 121.223 -0.279 0.000 2.191 193 L HA -0.153 4.186 4.340 -0.000 0.000 0.212 193 L C 2.532 179.229 176.870 -0.288 0.000 1.103 193 L CA 1.058 55.542 54.840 -0.595 0.000 0.769 193 L CB -0.992 40.822 42.059 -0.408 0.000 0.908 193 L HN 0.260 nan 8.230 nan 0.000 0.438 194 A N -0.626 122.111 122.820 -0.138 0.000 2.178 194 A HA 0.029 4.349 4.320 -0.000 0.000 0.211 194 A C 1.349 178.910 177.584 -0.038 0.000 1.157 194 A CA 0.435 52.443 52.037 -0.049 0.000 0.780 194 A CB -0.259 18.727 19.000 -0.024 0.000 0.828 194 A HN 0.409 nan 8.150 nan 0.000 0.476 195 S N -0.034 115.615 115.700 -0.085 0.000 2.580 195 S HA 0.328 4.798 4.470 -0.000 0.000 0.274 195 S C -1.368 173.206 174.600 -0.042 0.000 1.329 195 S CA -0.839 57.325 58.200 -0.059 0.000 1.036 195 S CB 1.046 64.210 63.200 -0.060 0.000 0.919 195 S HN 0.146 nan 8.310 nan 0.000 0.515 196 P HA -0.123 nan 4.420 nan 0.000 0.220 196 P C 1.249 178.541 177.300 -0.012 0.000 1.148 196 P CA 1.134 64.227 63.100 -0.010 0.000 0.803 196 P CB 0.008 31.705 31.700 -0.005 0.000 0.782 197 E N -1.208 118.987 120.200 -0.008 0.000 2.147 197 E HA -0.248 4.102 4.350 -0.000 0.000 0.199 197 E C 1.856 178.467 176.600 0.018 0.000 1.005 197 E CA 1.197 57.614 56.400 0.028 0.000 0.810 197 E CB -0.366 29.379 29.700 0.076 0.000 0.736 197 E HN 0.270 nan 8.360 nan 0.000 0.460 198 Y N -0.786 119.357 120.300 -0.262 0.000 2.314 198 Y HA 0.012 4.562 4.550 -0.000 0.000 0.294 198 Y C 2.004 177.823 175.900 -0.135 0.000 1.139 198 Y CA 0.745 58.676 58.100 -0.282 0.000 1.162 198 Y CB -0.074 37.989 38.460 -0.662 0.000 1.121 198 Y HN -0.146 nan 8.280 nan 0.000 0.529 199 V N 1.518 121.447 119.914 0.026 0.000 2.407 199 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 199 V C 1.158 177.205 176.094 -0.079 0.000 1.055 199 V CA 2.157 64.456 62.300 -0.003 0.000 1.049 199 V CB -0.612 31.238 31.823 0.045 0.000 0.662 199 V HN 0.465 nan 8.190 nan 0.000 0.455 200 N N -0.221 118.441 118.700 -0.063 0.000 2.322 200 N HA 0.200 4.939 4.740 -0.000 0.000 0.194 200 N C 0.150 175.624 175.510 -0.060 0.000 1.126 200 N CA 0.198 53.218 53.050 -0.051 0.000 0.845 200 N CB 0.094 38.566 38.487 -0.025 0.000 0.976 200 N HN 0.390 nan 8.380 nan 0.000 0.475 201 L N 2.384 123.547 121.223 -0.100 0.000 2.312 201 L HA 0.374 4.714 4.340 -0.000 0.000 0.281 201 L C -1.918 174.883 176.870 -0.115 0.000 1.070 201 L CA -1.710 53.078 54.840 -0.088 0.000 0.805 201 L CB 1.213 43.230 42.059 -0.071 0.000 1.174 201 L HN -0.140 nan 8.230 nan 0.000 0.434 202 P HA 0.144 nan 4.420 nan 0.000 0.274 202 P C 0.836 178.097 177.300 -0.065 0.000 1.231 202 P CA -0.298 62.756 63.100 -0.077 0.000 0.790 202 P CB 1.392 33.053 31.700 -0.064 0.000 0.951 203 I N 0.033 120.566 120.570 -0.061 0.000 2.179 203 I HA -0.163 4.006 4.170 -0.000 0.000 0.242 203 I C 1.195 177.345 176.117 0.054 0.000 1.088 203 I CA 1.551 62.844 61.300 -0.011 0.000 1.357 203 I CB -0.353 37.656 38.000 0.014 0.000 1.051 203 I HN 0.396 nan 8.210 nan 0.000 0.409 204 N N -0.433 118.269 118.700 0.004 0.000 2.577 204 N HA 0.273 5.012 4.740 -0.000 0.000 0.285 204 N C 0.558 176.061 175.510 -0.012 0.000 1.309 204 N CA -0.065 52.993 53.050 0.013 0.000 0.798 204 N CB 1.261 39.622 38.487 -0.210 0.000 1.463 204 N HN -0.018 nan 8.380 nan 0.000 0.518 205 G N -0.366 108.491 108.800 0.094 0.000 2.838 205 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.210 205 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.210 205 G C 0.635 175.529 174.900 -0.010 0.000 1.153 205 G CA 0.109 45.240 45.100 0.051 0.000 0.778 205 G HN 0.624 nan 8.290 nan 0.000 0.539 206 N N -0.576 118.059 118.700 -0.107 0.000 2.234 206 N HA 0.218 4.958 4.740 -0.000 0.000 0.227 206 N C 1.369 176.762 175.510 -0.194 0.000 1.151 206 N CA 0.224 53.191 53.050 -0.138 0.000 0.865 206 N CB 0.163 38.549 38.487 -0.169 0.000 1.066 206 N HN 0.295 nan 8.380 nan 0.000 0.515 207 G N 0.168 108.854 108.800 -0.190 0.000 2.179 207 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 207 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 207 G C -0.266 174.475 174.900 -0.265 0.000 0.977 207 G CA 0.397 45.385 45.100 -0.187 0.000 0.641 207 G HN 0.490 nan 8.290 nan 0.000 0.533 208 K N 0.584 120.754 120.400 -0.383 0.000 2.123 208 K HA 0.653 4.973 4.320 -0.000 0.000 0.259 208 K C 0.417 176.741 176.600 -0.460 0.000 0.960 208 K CA -0.303 55.643 56.287 -0.568 0.000 0.872 208 K CB 1.315 33.307 32.500 -0.845 0.000 1.079 208 K HN 0.658 nan 8.250 nan 0.000 0.440 209 Q N 0.000 119.557 119.800 -0.406 0.000 2.315 209 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 209 Q CA 0.000 55.724 55.803 -0.131 0.000 1.022 209 Q CB 0.000 28.698 28.738 -0.066 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481