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 3dto_1_D DATA FIRST_RESID 2 DATA SEQUENCE NEQAILQSAE AWVKKQLXDE XXXXDWYHIR RVTLXAKAIG EQEKVDVFVV DATA SEQUENCE QIAALFHDLI DXXXXXXXET AKQQLIDWXE AAGVPSQKID HTXDIINTIX DATA SEQUENCE XXXXXXXXXA TREAXVVQDA DRLDALGAIG IARTFAYSGN KGQPIYDPEL DATA SEQUENCE PIRXXXTVEE YRHGKSTAIN HFYEKLFKLK DLXNTETGKQ LAKERHVFXE DATA SEQUENCE QFIERFLSEW NG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.423 175.510 -0.145 0.000 1.280 2 N CA 0.000 53.002 53.050 -0.080 0.000 0.885 2 N CB 0.000 38.453 38.487 -0.056 0.000 1.341 3 E N -0.155 119.916 120.200 -0.216 0.000 2.756 3 E HA -0.011 4.340 4.350 0.001 0.000 0.218 3 E C 0.845 177.219 176.600 -0.377 0.000 1.042 3 E CA 0.051 56.156 56.400 -0.492 0.000 1.713 3 E CB -0.072 29.230 29.700 -0.664 0.000 2.443 3 E HN 0.547 nan 8.360 nan 0.000 1.080 4 Q N 1.019 120.701 119.800 -0.197 0.000 2.061 4 Q HA -0.126 4.214 4.340 0.001 0.000 0.204 4 Q C 1.929 177.935 176.000 0.009 0.000 0.984 4 Q CA 2.057 57.814 55.803 -0.077 0.000 0.846 4 Q CB -0.115 28.596 28.738 -0.045 0.000 0.902 4 Q HN 0.302 nan 8.270 nan 0.000 0.421 5 A N 0.831 123.657 122.820 0.011 0.000 1.930 5 A HA -0.136 4.185 4.320 0.001 0.000 0.217 5 A C 2.003 179.670 177.584 0.138 0.000 1.175 5 A CA 1.221 53.296 52.037 0.063 0.000 0.627 5 A CB -0.682 18.339 19.000 0.036 0.000 0.815 5 A HN 0.518 nan 8.150 nan 0.000 0.443 6 I N -0.409 120.246 120.570 0.142 0.000 2.248 6 I HA -0.324 3.847 4.170 0.001 0.000 0.248 6 I C 2.396 178.805 176.117 0.486 0.000 1.107 6 I CA 1.299 62.779 61.300 0.300 0.000 1.373 6 I CB -0.435 37.764 38.000 0.331 0.000 1.055 6 I HN 0.321 nan 8.210 nan 0.000 0.418 7 L N -0.109 121.341 121.223 0.379 0.000 2.005 7 L HA -0.238 4.102 4.340 0.001 0.000 0.207 7 L C 2.669 179.686 176.870 0.245 0.000 1.072 7 L CA 1.472 56.511 54.840 0.332 0.000 0.744 7 L CB -0.571 41.642 42.059 0.257 0.000 0.895 7 L HN 0.212 nan 8.230 nan 0.000 0.433 8 Q N -0.588 119.328 119.800 0.195 0.000 2.197 8 Q HA -0.214 4.127 4.340 0.001 0.000 0.207 8 Q C 2.338 178.452 176.000 0.189 0.000 0.984 8 Q CA 1.968 57.864 55.803 0.155 0.000 0.869 8 Q CB -0.075 28.733 28.738 0.116 0.000 0.906 8 Q HN 0.431 nan 8.270 nan 0.000 0.426 9 S N 0.104 115.972 115.700 0.280 0.000 2.345 9 S HA -0.124 4.347 4.470 0.001 0.000 0.219 9 S C 2.010 176.835 174.600 0.375 0.000 1.031 9 S CA 0.906 59.324 58.200 0.364 0.000 0.984 9 S CB -0.342 63.176 63.200 0.530 0.000 0.874 9 S HN 0.538 nan 8.310 nan 0.000 0.451 10 A N 1.524 124.570 122.820 0.376 0.000 1.877 10 A HA -0.142 4.179 4.320 0.001 0.000 0.216 10 A C 1.939 179.559 177.584 0.060 0.000 1.186 10 A CA 1.632 53.732 52.037 0.105 0.000 0.620 10 A CB -0.738 18.245 19.000 -0.028 0.000 0.822 10 A HN 0.554 nan 8.150 nan 0.000 0.443 11 E N -0.546 119.706 120.200 0.087 0.000 2.333 11 E HA -0.163 4.187 4.350 0.001 0.000 0.200 11 E C 1.804 178.441 176.600 0.062 0.000 1.010 11 E CA 0.821 57.294 56.400 0.122 0.000 0.841 11 E CB -0.148 29.643 29.700 0.151 0.000 0.757 11 E HN 0.623 nan 8.360 nan 0.000 0.508 12 A N 0.111 122.969 122.820 0.064 0.000 1.920 12 A HA -0.068 4.253 4.320 0.001 0.000 0.209 12 A C 1.690 179.312 177.584 0.064 0.000 1.229 12 A CA 0.441 52.481 52.037 0.006 0.000 0.671 12 A CB -0.812 18.224 19.000 0.060 0.000 0.886 12 A HN 0.535 nan 8.150 nan 0.000 0.461 13 W N 1.595 122.854 121.300 -0.067 0.000 2.333 13 W HA -0.174 4.487 4.660 0.001 0.000 0.316 13 W C 1.696 178.178 176.519 -0.063 0.000 1.215 13 W CA 2.180 59.481 57.345 -0.073 0.000 1.278 13 W CB -0.888 28.498 29.460 -0.124 0.000 1.154 13 W HN 0.094 nan 8.180 nan 0.000 0.486 14 V N 1.539 121.394 119.914 -0.098 0.000 2.828 14 V HA -0.266 3.854 4.120 0.001 0.000 0.260 14 V C 2.372 178.446 176.094 -0.033 0.000 1.101 14 V CA 2.251 64.450 62.300 -0.168 0.000 1.123 14 V CB -1.054 30.704 31.823 -0.108 0.000 0.704 14 V HN 0.229 nan 8.190 nan 0.000 0.493 15 K N 0.825 121.102 120.400 -0.205 0.000 2.168 15 K HA -0.112 4.209 4.320 0.001 0.000 0.201 15 K C 2.247 178.650 176.600 -0.329 0.000 1.049 15 K CA 0.866 56.788 56.287 -0.608 0.000 0.974 15 K CB 0.136 31.991 32.500 -1.076 0.000 0.792 15 K HN 0.573 nan 8.250 nan 0.000 0.463 16 K N 0.351 120.667 120.400 -0.140 0.000 2.001 16 K HA -0.078 4.243 4.320 0.001 0.000 0.208 16 K C 2.067 178.674 176.600 0.011 0.000 1.048 16 K CA 1.065 57.322 56.287 -0.050 0.000 0.932 16 K CB -0.526 31.991 32.500 0.028 0.000 0.715 16 K HN -0.082 nan 8.250 nan 0.000 0.437 17 Q N 0.578 120.434 119.800 0.093 0.000 2.308 17 Q HA -0.005 4.335 4.340 0.001 0.000 0.209 17 Q C 0.710 176.727 176.000 0.029 0.000 0.985 17 Q CA 0.983 56.843 55.803 0.094 0.000 0.881 17 Q CB -0.192 28.623 28.738 0.127 0.000 0.917 17 Q HN 0.396 nan 8.270 nan 0.000 0.443 27 W N 1.693 123.013 121.300 0.033 0.000 2.418 27 W HA -0.080 4.581 4.660 0.001 0.000 0.292 27 W C 1.178 177.631 176.519 -0.110 0.000 1.213 27 W CA 0.951 58.237 57.345 -0.098 0.000 1.283 27 W CB -0.883 28.441 29.460 -0.227 0.000 1.119 27 W HN 0.089 nan 8.180 nan 0.000 0.542 28 Y N 1.133 121.281 120.300 -0.253 0.000 2.139 28 Y HA -0.350 4.201 4.550 0.001 0.000 0.282 28 Y C 2.801 178.496 175.900 -0.342 0.000 1.179 28 Y CA 2.691 60.576 58.100 -0.359 0.000 1.161 28 Y CB -1.613 36.825 38.460 -0.036 0.000 0.970 28 Y HN 0.150 nan 8.280 nan 0.000 0.511 29 H N -0.295 118.715 119.070 -0.100 0.000 2.319 29 H HA -0.184 4.372 4.556 0.001 0.000 0.299 29 H C 1.905 177.107 175.328 -0.209 0.000 1.092 29 H CA 2.252 58.237 56.048 -0.105 0.000 1.302 29 H CB -0.377 29.362 29.762 -0.039 0.000 1.373 29 H HN 0.206 nan 8.280 nan 0.000 0.497 30 I N 0.439 120.837 120.570 -0.287 0.000 2.286 30 I HA -0.205 3.965 4.170 0.001 0.000 0.248 30 I C 2.806 178.547 176.117 -0.626 0.000 1.115 30 I CA 1.405 62.465 61.300 -0.400 0.000 1.392 30 I CB -0.616 37.163 38.000 -0.369 0.000 1.065 30 I HN 0.279 nan 8.210 nan 0.000 0.418 31 R N 1.190 121.118 120.500 -0.953 0.000 2.064 31 R HA -0.189 4.151 4.340 0.001 0.000 0.228 31 R C 2.584 178.630 176.300 -0.424 0.000 1.144 31 R CA 1.853 57.453 56.100 -0.833 0.000 0.932 31 R CB -0.244 29.490 30.300 -0.943 0.000 0.833 31 R HN 0.367 nan 8.270 nan 0.000 0.429 32 R N 0.004 120.304 120.500 -0.333 0.000 2.105 32 R HA -0.081 4.259 4.340 0.001 0.000 0.239 32 R C 2.191 178.339 176.300 -0.252 0.000 1.135 32 R CA 1.545 57.512 56.100 -0.222 0.000 0.967 32 R CB -1.151 29.060 30.300 -0.148 0.000 0.861 32 R HN 0.202 nan 8.270 nan 0.000 0.442 33 V N 1.533 121.230 119.914 -0.363 0.000 2.490 33 V HA -0.209 3.912 4.120 0.001 0.000 0.250 33 V C 1.701 177.645 176.094 -0.249 0.000 1.061 33 V CA 2.497 64.590 62.300 -0.345 0.000 1.064 33 V CB -0.318 31.210 31.823 -0.491 0.000 0.670 33 V HN 0.543 nan 8.190 nan 0.000 0.461 34 T N 0.795 115.198 114.554 -0.252 0.000 2.770 34 T HA 0.063 4.414 4.350 0.001 0.000 0.263 34 T C 1.082 175.698 174.700 -0.140 0.000 1.039 34 T CA 0.560 62.543 62.100 -0.194 0.000 1.142 34 T CB -0.173 68.566 68.868 -0.216 0.000 0.868 34 T HN 0.176 nan 8.240 nan 0.000 0.435 38 K N 0.874 121.246 120.400 -0.046 0.000 1.963 38 K HA 0.018 4.339 4.320 0.001 0.000 0.216 38 K C 2.158 178.750 176.600 -0.014 0.000 1.045 38 K CA 1.706 57.981 56.287 -0.019 0.000 0.954 38 K CB -0.409 32.081 32.500 -0.016 0.000 0.732 38 K HN 0.530 nan 8.250 nan 0.000 0.442 39 A N 1.778 124.587 122.820 -0.020 0.000 1.896 39 A HA -0.236 4.084 4.320 0.001 0.000 0.220 39 A C 2.209 179.784 177.584 -0.014 0.000 1.206 39 A CA 2.368 54.396 52.037 -0.015 0.000 0.647 39 A CB -1.039 17.948 19.000 -0.021 0.000 0.828 39 A HN 0.498 nan 8.150 nan 0.000 0.455 40 I N -0.424 120.133 120.570 -0.022 0.000 2.361 40 I HA -0.200 3.971 4.170 0.001 0.000 0.251 40 I C 2.625 178.735 176.117 -0.011 0.000 1.133 40 I CA 0.925 62.213 61.300 -0.019 0.000 1.413 40 I CB -0.807 37.175 38.000 -0.030 0.000 1.073 40 I HN 0.423 nan 8.210 nan 0.000 0.424 41 G N 1.744 110.538 108.800 -0.010 0.000 2.453 41 G HA2 -0.249 3.712 3.960 0.001 0.000 0.215 41 G HA3 -0.249 3.712 3.960 0.001 0.000 0.215 41 G C 1.440 176.348 174.900 0.013 0.000 1.201 41 G CA 0.907 46.009 45.100 0.003 0.000 0.784 41 G HN 0.618 nan 8.290 nan 0.000 0.545 42 E N -0.140 120.068 120.200 0.014 0.000 2.427 42 E HA -0.031 4.320 4.350 0.001 0.000 0.196 42 E C 2.192 178.799 176.600 0.011 0.000 1.028 42 E CA 0.726 57.136 56.400 0.017 0.000 0.864 42 E CB -0.089 29.622 29.700 0.018 0.000 0.813 42 E HN 0.400 nan 8.360 nan 0.000 0.514 43 Q N 1.025 120.828 119.800 0.006 0.000 2.172 43 Q HA -0.065 4.276 4.340 0.001 0.000 0.200 43 Q C 1.309 177.313 176.000 0.005 0.000 0.964 43 Q CA 1.010 56.815 55.803 0.003 0.000 0.855 43 Q CB 0.340 29.078 28.738 -0.001 0.000 0.918 43 Q HN 0.203 nan 8.270 nan 0.000 0.444 44 E N -0.093 120.111 120.200 0.007 0.000 2.444 44 E HA 0.029 4.380 4.350 0.001 0.000 0.191 44 E C -0.349 176.260 176.600 0.015 0.000 1.041 44 E CA -0.092 56.314 56.400 0.009 0.000 0.883 44 E CB 0.483 30.188 29.700 0.008 0.000 1.024 44 E HN 0.037 nan 8.360 nan 0.000 0.470 45 K N 0.040 120.450 120.400 0.016 0.000 3.078 45 K HA -0.172 4.149 4.320 0.001 0.000 0.261 45 K C 0.076 176.693 176.600 0.028 0.000 0.947 45 K CA 0.619 56.919 56.287 0.021 0.000 0.702 45 K CB -2.209 30.301 32.500 0.016 0.000 1.318 45 K HN 0.223 nan 8.250 nan 0.000 0.473 46 V N -3.709 116.226 119.914 0.035 0.000 3.302 46 V HA 0.462 4.583 4.120 0.001 0.000 0.316 46 V C 0.670 176.805 176.094 0.067 0.000 1.111 46 V CA -0.985 61.344 62.300 0.049 0.000 1.029 46 V CB 1.601 33.453 31.823 0.048 0.000 1.170 46 V HN 0.162 nan 8.190 nan 0.000 0.452 47 D N 0.694 121.150 120.400 0.094 0.000 2.422 47 D HA 0.070 4.711 4.640 0.001 0.000 0.263 47 D C 1.252 177.633 176.300 0.134 0.000 1.334 47 D CA 0.308 54.386 54.000 0.130 0.000 1.105 47 D CB 0.687 41.591 40.800 0.174 0.000 1.107 47 D HN 0.502 nan 8.370 nan 0.000 0.522 48 V N 4.365 124.352 119.914 0.121 0.000 2.982 48 V HA -0.205 3.916 4.120 0.001 0.000 0.265 48 V C 1.936 178.144 176.094 0.190 0.000 1.122 48 V CA 1.035 63.403 62.300 0.113 0.000 1.143 48 V CB -1.106 30.768 31.823 0.086 0.000 0.726 48 V HN 0.508 nan 8.190 nan 0.000 0.507 49 F N 0.423 120.398 119.950 0.041 0.000 2.059 49 F HA -0.103 4.425 4.527 0.001 0.000 0.289 49 F C 2.478 178.308 175.800 0.051 0.000 1.128 49 F CA 1.540 59.571 58.000 0.052 0.000 1.181 49 F CB -0.031 39.010 39.000 0.070 0.000 1.012 49 F HN -0.047 nan 8.300 nan 0.000 0.473 50 V N 0.453 120.308 119.914 -0.097 0.000 2.278 50 V HA -0.272 3.848 4.120 0.001 0.000 0.251 50 V C 2.201 178.186 176.094 -0.182 0.000 1.062 50 V CA 2.188 64.332 62.300 -0.260 0.000 1.038 50 V CB -0.692 31.062 31.823 -0.115 0.000 0.646 50 V HN 0.434 nan 8.190 nan 0.000 0.447 51 V N 0.077 119.944 119.914 -0.078 0.000 2.332 51 V HA -0.304 3.817 4.120 0.001 0.000 0.248 51 V C 2.567 178.608 176.094 -0.088 0.000 1.055 51 V CA 2.791 65.046 62.300 -0.075 0.000 1.038 51 V CB -0.504 31.301 31.823 -0.030 0.000 0.651 51 V HN 0.739 nan 8.190 nan 0.000 0.450 52 Q N -0.780 118.988 119.800 -0.053 0.000 2.046 52 Q HA -0.135 4.206 4.340 0.001 0.000 0.200 52 Q C 2.297 178.216 176.000 -0.134 0.000 0.975 52 Q CA 1.814 57.584 55.803 -0.055 0.000 0.836 52 Q CB -0.176 28.591 28.738 0.049 0.000 0.896 52 Q HN 0.548 nan 8.270 nan 0.000 0.428 53 I N 0.771 121.235 120.570 -0.177 0.000 2.226 53 I HA -0.227 3.944 4.170 0.001 0.000 0.245 53 I C 2.425 178.421 176.117 -0.202 0.000 1.100 53 I CA 1.177 62.344 61.300 -0.222 0.000 1.374 53 I CB -1.467 36.392 38.000 -0.235 0.000 1.057 53 I HN 0.074 nan 8.210 nan 0.000 0.413 54 A N 1.182 123.923 122.820 -0.132 0.000 1.859 54 A HA -0.229 4.091 4.320 0.001 0.000 0.217 54 A C 2.620 180.162 177.584 -0.070 0.000 1.198 54 A CA 2.601 54.599 52.037 -0.064 0.000 0.629 54 A CB -1.101 17.837 19.000 -0.103 0.000 0.830 54 A HN 0.420 nan 8.150 nan 0.000 0.446 55 A N -0.480 122.268 122.820 -0.119 0.000 1.927 55 A HA -0.193 4.128 4.320 0.001 0.000 0.220 55 A C 2.224 179.728 177.584 -0.132 0.000 1.185 55 A CA 1.859 53.828 52.037 -0.115 0.000 0.639 55 A CB -0.768 18.139 19.000 -0.154 0.000 0.820 55 A HN 0.521 nan 8.150 nan 0.000 0.451 56 L N -2.386 118.647 121.223 -0.317 0.000 2.046 56 L HA -0.165 4.175 4.340 0.001 0.000 0.208 56 L C 2.055 178.612 176.870 -0.521 0.000 1.077 56 L CA 1.332 55.860 54.840 -0.519 0.000 0.747 56 L CB -0.348 41.190 42.059 -0.869 0.000 0.896 56 L HN 0.461 nan 8.230 nan 0.000 0.432 57 F N -2.023 117.848 119.950 -0.132 0.000 2.721 57 F HA 0.039 4.567 4.527 0.001 0.000 0.301 57 F C 2.257 177.985 175.800 -0.122 0.000 1.096 57 F CA 0.082 57.974 58.000 -0.180 0.000 1.308 57 F CB -1.008 37.869 39.000 -0.205 0.000 1.086 57 F HN 0.154 nan 8.300 nan 0.000 0.587 58 H N 0.381 119.454 119.070 0.005 0.000 2.325 58 H HA -0.208 4.348 4.556 0.001 0.000 0.293 58 H C 1.479 176.809 175.328 0.003 0.000 1.106 58 H CA 2.560 58.603 56.048 -0.007 0.000 1.247 58 H CB -0.454 29.284 29.762 -0.039 0.000 1.359 58 H HN 0.143 nan 8.280 nan 0.000 0.488 59 D N 1.129 121.089 120.400 -0.733 0.000 2.107 59 D HA -0.033 4.607 4.640 0.001 0.000 0.204 59 D C 0.911 177.064 176.300 -0.244 0.000 0.978 59 D CA 1.012 54.644 54.000 -0.613 0.000 0.852 59 D CB -0.483 40.014 40.800 -0.505 0.000 1.008 59 D HN 0.539 nan 8.370 nan 0.000 0.458 60 L N 0.131 121.258 121.223 -0.160 0.000 2.838 60 L HA 0.034 4.374 4.340 0.001 0.000 0.287 60 L C 0.422 177.236 176.870 -0.093 0.000 1.124 60 L CA 0.266 55.040 54.840 -0.109 0.000 1.091 60 L CB 0.020 42.011 42.059 -0.113 0.000 1.448 60 L HN -0.007 nan 8.230 nan 0.000 0.455 61 I N 0.657 121.179 120.570 -0.080 0.000 5.409 61 I HA 0.133 4.303 4.170 0.001 0.000 0.367 61 I C -0.014 176.076 176.117 -0.044 0.000 1.127 61 I CA 0.177 61.441 61.300 -0.058 0.000 1.619 61 I CB 0.077 38.049 38.000 -0.047 0.000 2.019 61 I HN 0.697 nan 8.210 nan 0.000 0.684 71 T N 0.239 114.797 114.554 0.006 0.000 2.751 71 T HA -0.210 4.141 4.350 0.001 0.000 0.268 71 T C 1.850 176.557 174.700 0.012 0.000 1.045 71 T CA 3.874 65.981 62.100 0.012 0.000 1.142 71 T CB -0.774 68.103 68.868 0.015 0.000 0.851 71 T HN 0.568 nan 8.240 nan 0.000 0.474 72 A N 1.584 124.404 122.820 0.000 0.000 1.865 72 A HA -0.106 4.214 4.320 0.001 0.000 0.217 72 A C 2.364 179.927 177.584 -0.036 0.000 1.191 72 A CA 2.173 54.202 52.037 -0.014 0.000 0.623 72 A CB -0.822 18.163 19.000 -0.026 0.000 0.826 72 A HN 0.608 nan 8.150 nan 0.000 0.444 73 K N -0.675 119.705 120.400 -0.034 0.000 2.026 73 K HA -0.263 4.057 4.320 0.001 0.000 0.208 73 K C 2.289 178.871 176.600 -0.029 0.000 1.048 73 K CA 2.054 58.313 56.287 -0.046 0.000 0.929 73 K CB -0.269 32.216 32.500 -0.025 0.000 0.713 73 K HN 0.442 nan 8.250 nan 0.000 0.439 74 Q N 1.441 121.241 119.800 -0.000 0.000 2.077 74 Q HA -0.261 4.080 4.340 0.001 0.000 0.206 74 Q C 2.136 178.163 176.000 0.046 0.000 0.989 74 Q CA 2.363 58.178 55.803 0.021 0.000 0.853 74 Q CB -0.392 28.361 28.738 0.024 0.000 0.907 74 Q HN 0.456 nan 8.270 nan 0.000 0.418 75 Q N -0.554 119.279 119.800 0.055 0.000 2.156 75 Q HA -0.247 4.094 4.340 0.001 0.000 0.211 75 Q C 1.795 177.912 176.000 0.195 0.000 0.995 75 Q CA 2.124 58.003 55.803 0.127 0.000 0.877 75 Q CB -0.205 28.622 28.738 0.148 0.000 0.920 75 Q HN 0.582 nan 8.270 nan 0.000 0.416 76 L N -0.279 120.973 121.223 0.048 0.000 2.084 76 L HA -0.090 4.250 4.340 0.001 0.000 0.202 76 L C 2.587 179.525 176.870 0.113 0.000 1.074 76 L CA 0.184 55.005 54.840 -0.032 0.000 0.757 76 L CB -0.553 41.230 42.059 -0.461 0.000 0.918 76 L HN 0.276 nan 8.230 nan 0.000 0.444 77 I N 0.891 121.491 120.570 0.050 0.000 2.381 77 I HA -0.333 3.838 4.170 0.001 0.000 0.255 77 I C 1.798 177.979 176.117 0.105 0.000 1.140 77 I CA 1.806 63.150 61.300 0.073 0.000 1.404 77 I CB -0.524 37.501 38.000 0.041 0.000 1.075 77 I HN 0.347 nan 8.210 nan 0.000 0.433 78 D N -0.697 119.778 120.400 0.124 0.000 2.154 78 D HA -0.128 4.512 4.640 0.001 0.000 0.211 78 D C 0.821 177.210 176.300 0.148 0.000 0.977 78 D CA 0.326 54.391 54.000 0.108 0.000 0.869 78 D CB -0.575 40.279 40.800 0.090 0.000 1.022 78 D HN 0.373 nan 8.370 nan 0.000 0.461 82 A N 0.813 123.539 122.820 -0.156 0.000 2.235 82 A HA 0.365 4.686 4.320 0.001 0.000 0.208 82 A C 1.714 179.114 177.584 -0.307 0.000 1.172 82 A CA 1.159 53.068 52.037 -0.215 0.000 0.786 82 A CB -0.233 18.622 19.000 -0.243 0.000 0.804 82 A HN 0.209 nan 8.150 nan 0.000 0.479 83 A N -2.193 120.431 122.820 -0.326 0.000 2.343 83 A HA 0.471 4.792 4.320 0.001 0.000 0.223 83 A C 1.620 179.136 177.584 -0.113 0.000 1.214 83 A CA 0.975 52.826 52.037 -0.310 0.000 0.900 83 A CB -0.330 18.395 19.000 -0.458 0.000 0.942 83 A HN 1.693 nan 8.150 nan 0.000 0.507 84 G N -0.829 107.928 108.800 -0.071 0.000 2.159 84 G HA2 -0.205 3.756 3.960 0.001 0.000 0.256 84 G HA3 -0.205 3.756 3.960 0.001 0.000 0.256 84 G C 0.223 175.147 174.900 0.041 0.000 0.977 84 G CA 0.092 45.182 45.100 -0.017 0.000 0.652 84 G HN 0.829 nan 8.290 nan 0.000 0.531 85 V N 3.516 123.478 119.914 0.080 0.000 2.458 85 V HA 0.242 4.363 4.120 0.001 0.000 0.287 85 V C -0.631 175.533 176.094 0.117 0.000 1.009 85 V CA -0.504 61.896 62.300 0.167 0.000 1.091 85 V CB 0.511 32.461 31.823 0.213 0.000 0.960 85 V HN 0.366 nan 8.190 nan 0.000 0.476 86 P HA 0.008 nan 4.420 nan 0.000 0.265 86 P C 1.101 178.450 177.300 0.083 0.000 1.187 86 P CA 0.365 63.515 63.100 0.084 0.000 0.766 86 P CB 0.719 32.470 31.700 0.084 0.000 0.820 87 S N 2.900 118.636 115.700 0.060 0.000 2.381 87 S HA -0.327 4.144 4.470 0.001 0.000 0.230 87 S C 1.729 176.368 174.600 0.066 0.000 1.052 87 S CA 1.617 59.850 58.200 0.056 0.000 1.068 87 S CB -1.094 62.130 63.200 0.040 0.000 0.918 87 S HN 0.555 nan 8.310 nan 0.000 0.448 88 Q N 1.123 120.961 119.800 0.062 0.000 2.020 88 Q HA -0.093 4.247 4.340 0.001 0.000 0.202 88 Q C 2.538 178.602 176.000 0.106 0.000 0.982 88 Q CA 1.549 57.389 55.803 0.062 0.000 0.838 88 Q CB -0.271 28.490 28.738 0.038 0.000 0.899 88 Q HN 0.630 nan 8.270 nan 0.000 0.423 89 K N 0.757 121.232 120.400 0.126 0.000 1.985 89 K HA -0.140 4.181 4.320 0.001 0.000 0.210 89 K C 2.167 178.851 176.600 0.140 0.000 1.047 89 K CA 1.205 57.595 56.287 0.172 0.000 0.932 89 K CB -0.354 32.264 32.500 0.198 0.000 0.716 89 K HN 0.206 nan 8.250 nan 0.000 0.439 90 I N 1.560 122.197 120.570 0.113 0.000 2.194 90 I HA -0.313 3.857 4.170 0.001 0.000 0.246 90 I C 1.226 177.391 176.117 0.079 0.000 1.093 90 I CA 1.745 63.098 61.300 0.089 0.000 1.355 90 I CB -0.053 38.002 38.000 0.092 0.000 1.046 90 I HN 0.220 nan 8.210 nan 0.000 0.413 91 D N -0.902 119.553 120.400 0.091 0.000 2.371 91 D HA -0.178 4.462 4.640 0.001 0.000 0.221 91 D C 1.472 177.847 176.300 0.124 0.000 0.986 91 D CA 0.863 54.914 54.000 0.085 0.000 0.899 91 D CB 0.055 40.898 40.800 0.073 0.000 0.902 91 D HN 0.566 nan 8.370 nan 0.000 0.530 92 H N -0.161 118.921 119.070 0.020 0.000 2.639 92 H HA 0.139 4.696 4.556 0.001 0.000 0.267 92 H C 0.560 175.890 175.328 0.004 0.000 0.958 92 H CA 0.477 56.533 56.048 0.013 0.000 1.221 92 H CB 0.178 29.950 29.762 0.016 0.000 1.446 92 H HN -0.210 nan 8.280 nan 0.000 0.512 96 I N 1.293 121.823 120.570 -0.067 0.000 2.852 96 I HA 0.005 4.176 4.170 0.001 0.000 0.264 96 I C 1.601 177.702 176.117 -0.026 0.000 1.179 96 I CA 0.320 61.587 61.300 -0.055 0.000 1.480 96 I CB -0.342 37.591 38.000 -0.112 0.000 1.111 96 I HN -0.039 nan 8.210 nan 0.000 0.441 97 I N 3.211 123.771 120.570 -0.016 0.000 2.091 97 I HA -0.355 3.815 4.170 0.001 0.000 0.239 97 I C 2.329 178.465 176.117 0.032 0.000 1.061 97 I CA 2.357 63.671 61.300 0.024 0.000 1.317 97 I CB -1.737 36.281 38.000 0.030 0.000 1.031 97 I HN 0.466 nan 8.210 nan 0.000 0.401 98 N N 1.051 119.762 118.700 0.018 0.000 2.062 98 N HA -0.153 4.588 4.740 0.001 0.000 0.191 98 N C 1.087 176.609 175.510 0.020 0.000 1.042 98 N CA 1.416 54.477 53.050 0.019 0.000 0.845 98 N CB -1.556 36.938 38.487 0.012 0.000 1.024 98 N HN 0.408 nan 8.380 nan 0.000 0.424 99 T N -1.563 113.000 114.554 0.014 0.000 4.622 99 T HA 0.365 4.716 4.350 0.001 0.000 0.223 99 T C -0.071 174.634 174.700 0.010 0.000 0.939 99 T CA -0.300 61.808 62.100 0.013 0.000 1.070 99 T CB -1.150 67.725 68.868 0.013 0.000 1.391 99 T HN 0.197 nan 8.240 nan 0.000 1.063 112 T N -0.759 113.831 114.554 0.059 0.000 2.868 112 T HA 0.439 4.790 4.350 0.001 0.000 0.306 112 T C 0.460 175.199 174.700 0.064 0.000 1.224 112 T CA -0.508 61.642 62.100 0.083 0.000 1.012 112 T CB 2.073 71.058 68.868 0.196 0.000 1.221 112 T HN 0.349 nan 8.240 nan 0.000 0.499 113 R N 0.535 121.071 120.500 0.060 0.000 2.073 113 R HA -0.089 4.251 4.340 0.001 0.000 0.234 113 R C 1.817 178.145 176.300 0.046 0.000 1.134 113 R CA 1.567 57.692 56.100 0.042 0.000 0.952 113 R CB -0.100 30.222 30.300 0.035 0.000 0.850 113 R HN 0.612 nan 8.270 nan 0.000 0.433 114 E N 0.618 120.868 120.200 0.083 0.000 2.160 114 E HA -0.097 4.253 4.350 0.001 0.000 0.195 114 E C 0.656 177.256 176.600 -0.001 0.000 0.991 114 E CA 1.091 57.526 56.400 0.058 0.000 0.810 114 E CB -0.105 29.669 29.700 0.124 0.000 0.742 114 E HN 0.347 nan 8.360 nan 0.000 0.466 118 V N 0.647 120.511 119.914 -0.083 0.000 2.515 118 V HA -0.220 3.901 4.120 0.001 0.000 0.250 118 V C 2.445 178.446 176.094 -0.155 0.000 1.058 118 V CA 2.285 64.507 62.300 -0.130 0.000 1.064 118 V CB -0.509 31.234 31.823 -0.132 0.000 0.675 118 V HN 0.485 nan 8.190 nan 0.000 0.461 119 Q N 0.099 119.833 119.800 -0.110 0.000 2.050 119 Q HA -0.214 4.126 4.340 0.001 0.000 0.202 119 Q C 2.120 178.063 176.000 -0.095 0.000 0.980 119 Q CA 1.955 57.698 55.803 -0.100 0.000 0.840 119 Q CB -0.344 28.359 28.738 -0.059 0.000 0.898 119 Q HN 0.646 nan 8.270 nan 0.000 0.424 120 D N 0.213 120.568 120.400 -0.075 0.000 2.084 120 D HA -0.113 4.528 4.640 0.001 0.000 0.194 120 D C 1.760 178.013 176.300 -0.079 0.000 0.990 120 D CA 1.461 55.424 54.000 -0.062 0.000 0.826 120 D CB -0.385 40.388 40.800 -0.046 0.000 0.971 120 D HN 0.242 nan 8.370 nan 0.000 0.453 121 A N 0.858 123.618 122.820 -0.100 0.000 1.927 121 A HA -0.283 4.037 4.320 0.001 0.000 0.220 121 A C 1.985 179.476 177.584 -0.154 0.000 1.185 121 A CA 2.448 54.411 52.037 -0.123 0.000 0.639 121 A CB -0.793 18.122 19.000 -0.142 0.000 0.820 121 A HN 0.244 nan 8.150 nan 0.000 0.451 122 D N -0.745 119.543 120.400 -0.186 0.000 2.103 122 D HA -0.146 4.495 4.640 0.001 0.000 0.199 122 D C 2.262 178.531 176.300 -0.052 0.000 0.978 122 D CA 1.446 55.339 54.000 -0.178 0.000 0.829 122 D CB -0.130 40.480 40.800 -0.316 0.000 0.981 122 D HN 0.620 nan 8.370 nan 0.000 0.464 123 R N 0.166 120.633 120.500 -0.054 0.000 2.236 123 R HA 0.059 4.399 4.340 0.001 0.000 0.208 123 R C 2.163 178.452 176.300 -0.018 0.000 1.036 123 R CA 0.401 56.488 56.100 -0.021 0.000 1.001 123 R CB -0.641 29.643 30.300 -0.026 0.000 0.896 123 R HN 0.245 nan 8.270 nan 0.000 0.464 124 L N 1.391 122.593 121.223 -0.034 0.000 2.465 124 L HA -0.064 4.276 4.340 0.001 0.000 0.224 124 L C 1.108 177.967 176.870 -0.018 0.000 1.145 124 L CA 1.065 55.890 54.840 -0.025 0.000 0.834 124 L CB -0.051 41.985 42.059 -0.038 0.000 0.944 124 L HN 0.186 nan 8.230 nan 0.000 0.451 125 D N -0.994 119.394 120.400 -0.019 0.000 2.340 125 D HA 0.006 4.647 4.640 0.001 0.000 0.220 125 D C 1.835 178.147 176.300 0.020 0.000 1.039 125 D CA 0.724 54.722 54.000 -0.003 0.000 0.866 125 D CB 0.437 41.226 40.800 -0.018 0.000 0.913 125 D HN 0.277 nan 8.370 nan 0.000 0.523 126 A N -0.418 122.407 122.820 0.009 0.000 2.178 126 A HA 0.248 4.568 4.320 0.001 0.000 0.211 126 A C 0.726 178.302 177.584 -0.013 0.000 1.157 126 A CA 0.153 52.177 52.037 -0.021 0.000 0.780 126 A CB -0.007 18.980 19.000 -0.022 0.000 0.828 126 A HN 0.223 nan 8.150 nan 0.000 0.476 127 L N -2.006 119.231 121.223 0.024 0.000 2.331 127 L HA 0.730 5.071 4.340 0.001 0.000 0.268 127 L C 0.888 177.810 176.870 0.088 0.000 1.015 127 L CA -0.171 54.713 54.840 0.073 0.000 0.807 127 L CB 1.121 43.231 42.059 0.085 0.000 1.293 127 L HN 0.466 nan 8.230 nan 0.000 0.451 128 G N -0.305 108.588 108.800 0.154 0.000 2.610 128 G HA2 -0.031 3.930 3.960 0.001 0.000 0.304 128 G HA3 -0.031 3.930 3.960 0.001 0.000 0.304 128 G C 0.424 175.462 174.900 0.230 0.000 1.309 128 G CA 0.050 45.271 45.100 0.202 0.000 0.906 128 G HN 0.932 nan 8.290 nan 0.000 0.521 129 A N -0.353 122.643 122.820 0.293 0.000 1.883 129 A HA 0.024 4.345 4.320 0.001 0.000 0.217 129 A C 2.636 180.288 177.584 0.113 0.000 1.186 129 A CA 3.400 55.616 52.037 0.298 0.000 0.624 129 A CB -0.794 18.360 19.000 0.257 0.000 0.822 129 A HN 1.786 nan 8.150 nan 0.000 0.444 130 I N -2.203 118.407 120.570 0.067 0.000 2.226 130 I HA -0.061 4.110 4.170 0.001 0.000 0.245 130 I C 2.308 178.415 176.117 -0.018 0.000 1.100 130 I CA 1.601 62.913 61.300 0.019 0.000 1.374 130 I CB -1.196 36.810 38.000 0.010 0.000 1.057 130 I HN 0.163 nan 8.210 nan 0.000 0.413 131 G N 2.113 110.909 108.800 -0.006 0.000 2.418 131 G HA2 -0.148 3.813 3.960 0.001 0.000 0.217 131 G HA3 -0.148 3.813 3.960 0.001 0.000 0.217 131 G C 1.703 176.535 174.900 -0.114 0.000 1.158 131 G CA 1.193 46.255 45.100 -0.062 0.000 0.771 131 G HN 0.495 nan 8.290 nan 0.000 0.545 132 I N 1.353 121.907 120.570 -0.027 0.000 2.179 132 I HA -0.171 4.000 4.170 0.001 0.000 0.242 132 I C 3.300 179.392 176.117 -0.042 0.000 1.088 132 I CA 1.030 62.307 61.300 -0.038 0.000 1.357 132 I CB -0.327 37.538 38.000 -0.225 0.000 1.051 132 I HN 0.243 nan 8.210 nan 0.000 0.409 133 A N 0.775 123.591 122.820 -0.007 0.000 1.858 133 A HA -0.226 4.095 4.320 0.001 0.000 0.216 133 A C 2.433 180.007 177.584 -0.017 0.000 1.190 133 A CA 1.658 53.723 52.037 0.046 0.000 0.617 133 A CB -0.672 18.348 19.000 0.034 0.000 0.827 133 A HN 0.280 nan 8.150 nan 0.000 0.443 134 R N -0.963 119.467 120.500 -0.117 0.000 2.159 134 R HA -0.107 4.234 4.340 0.001 0.000 0.237 134 R C 2.126 178.202 176.300 -0.374 0.000 1.131 134 R CA 1.860 57.822 56.100 -0.230 0.000 0.982 134 R CB -0.387 29.730 30.300 -0.305 0.000 0.868 134 R HN 0.603 nan 8.270 nan 0.000 0.453 135 T N -0.059 114.223 114.554 -0.454 0.000 2.668 135 T HA -0.082 4.268 4.350 0.001 0.000 0.258 135 T C 1.261 175.700 174.700 -0.436 0.000 1.051 135 T CA 1.279 62.969 62.100 -0.685 0.000 1.155 135 T CB -0.308 67.874 68.868 -1.142 0.000 0.864 135 T HN 0.107 nan 8.240 nan 0.000 0.413 136 F N 1.776 121.574 119.950 -0.253 0.000 2.307 136 F HA 0.038 4.565 4.527 0.001 0.000 0.301 136 F C 2.458 178.235 175.800 -0.038 0.000 1.076 136 F CA 0.393 58.324 58.000 -0.115 0.000 1.383 136 F CB -0.815 38.158 39.000 -0.046 0.000 1.055 136 F HN 0.152 nan 8.300 nan 0.000 0.526 137 A N -0.802 122.104 122.820 0.144 0.000 1.854 137 A HA -0.175 4.146 4.320 0.001 0.000 0.214 137 A C 1.955 179.653 177.584 0.190 0.000 1.192 137 A CA 1.161 53.287 52.037 0.148 0.000 0.611 137 A CB -1.273 17.804 19.000 0.129 0.000 0.832 137 A HN 0.304 nan 8.150 nan 0.000 0.442 138 Y N 1.329 121.585 120.300 -0.074 0.000 2.207 138 Y HA -0.166 4.385 4.550 0.001 0.000 0.287 138 Y C 3.045 178.910 175.900 -0.059 0.000 1.156 138 Y CA 0.934 58.983 58.100 -0.085 0.000 1.182 138 Y CB -0.770 37.609 38.460 -0.135 0.000 0.979 138 Y HN 0.297 nan 8.280 nan 0.000 0.521 139 S N -0.622 115.141 115.700 0.106 0.000 2.368 139 S HA -0.172 4.299 4.470 0.001 0.000 0.225 139 S C 2.418 177.067 174.600 0.080 0.000 1.030 139 S CA 1.221 59.463 58.200 0.071 0.000 0.999 139 S CB -0.932 62.307 63.200 0.065 0.000 0.844 139 S HN 0.622 nan 8.310 nan 0.000 0.459 140 G N 1.437 110.295 108.800 0.097 0.000 2.432 140 G HA2 -0.245 3.716 3.960 0.001 0.000 0.219 140 G HA3 -0.245 3.716 3.960 0.001 0.000 0.219 140 G C 1.314 176.235 174.900 0.034 0.000 1.135 140 G CA 1.027 46.173 45.100 0.076 0.000 0.767 140 G HN 0.533 nan 8.290 nan 0.000 0.550 141 N N 0.358 119.065 118.700 0.011 0.000 2.216 141 N HA -0.019 4.722 4.740 0.001 0.000 0.183 141 N C 2.045 177.518 175.510 -0.061 0.000 1.017 141 N CA 0.943 53.966 53.050 -0.045 0.000 0.861 141 N CB -0.152 38.266 38.487 -0.116 0.000 0.986 141 N HN 0.227 nan 8.380 nan 0.000 0.428 142 K N -0.789 119.584 120.400 -0.046 0.000 2.365 142 K HA 0.090 4.410 4.320 0.001 0.000 0.199 142 K C 0.610 177.202 176.600 -0.013 0.000 1.045 142 K CA 0.691 56.953 56.287 -0.043 0.000 0.962 142 K CB -0.032 32.470 32.500 0.003 0.000 0.759 142 K HN 0.332 nan 8.250 nan 0.000 0.469 143 G N 2.743 111.546 108.800 0.006 0.000 2.182 143 G HA2 -0.287 3.673 3.960 0.001 0.000 0.248 143 G HA3 -0.287 3.673 3.960 0.001 0.000 0.248 143 G C -0.202 174.715 174.900 0.028 0.000 1.042 143 G CA 0.646 45.755 45.100 0.015 0.000 0.775 143 G HN 0.510 nan 8.290 nan 0.000 0.501 144 Q N -0.462 119.364 119.800 0.044 0.000 2.333 144 Q HA 0.837 5.177 4.340 0.001 0.000 0.266 144 Q C -2.589 173.456 176.000 0.075 0.000 1.053 144 Q CA -2.197 53.635 55.803 0.049 0.000 0.890 144 Q CB 2.142 30.909 28.738 0.048 0.000 1.337 144 Q HN 0.216 nan 8.270 nan 0.000 0.474 145 P HA 0.089 nan 4.420 nan 0.000 0.278 145 P C 0.793 178.190 177.300 0.162 0.000 1.238 145 P CA -0.465 62.707 63.100 0.120 0.000 0.794 145 P CB 0.905 32.662 31.700 0.096 0.000 0.955 146 I N 0.195 120.920 120.570 0.258 0.000 2.179 146 I HA -0.089 4.081 4.170 0.001 0.000 0.242 146 I C 0.911 177.250 176.117 0.370 0.000 1.088 146 I CA 1.646 63.177 61.300 0.385 0.000 1.357 146 I CB -1.737 36.545 38.000 0.471 0.000 1.051 146 I HN 0.375 nan 8.210 nan 0.000 0.409 147 Y N 0.705 121.108 120.300 0.172 0.000 2.513 147 Y HA 0.564 5.115 4.550 0.001 0.000 0.340 147 Y C -1.746 174.160 175.900 0.009 0.000 1.055 147 Y CA -1.236 56.877 58.100 0.022 0.000 1.020 147 Y CB 1.802 40.216 38.460 -0.077 0.000 1.301 147 Y HN 0.031 nan 8.280 nan 0.000 0.453 148 D N 7.601 127.501 120.400 -0.834 0.000 2.402 148 D HA 0.277 4.918 4.640 0.001 0.000 0.252 148 D C -2.266 173.561 176.300 -0.789 0.000 1.294 148 D CA -1.999 51.664 54.000 -0.562 0.000 0.948 148 D CB 2.547 43.212 40.800 -0.224 0.000 1.202 148 D HN 0.416 nan 8.370 nan 0.000 0.561 149 P HA -0.071 nan 4.420 nan 0.000 0.223 149 P C 0.781 178.021 177.300 -0.101 0.000 1.151 149 P CA 0.568 63.498 63.100 -0.283 0.000 0.787 149 P CB 0.712 32.491 31.700 0.133 0.000 0.788 150 E N -0.725 119.429 120.200 -0.077 0.000 2.502 150 E HA 0.093 4.443 4.350 0.001 0.000 0.194 150 E C 0.160 176.729 176.600 -0.052 0.000 1.062 150 E CA 0.063 56.445 56.400 -0.029 0.000 0.867 150 E CB 0.069 29.769 29.700 0.001 0.000 0.888 150 E HN 0.222 nan 8.360 nan 0.000 0.510 151 L N 2.712 123.873 121.223 -0.104 0.000 2.298 151 L HA 0.355 4.695 4.340 0.001 0.000 0.284 151 L C -2.318 174.505 176.870 -0.079 0.000 1.013 151 L CA -1.730 53.056 54.840 -0.090 0.000 0.824 151 L CB 1.588 43.578 42.059 -0.116 0.000 1.221 151 L HN -0.148 nan 8.230 nan 0.000 0.418 152 P HA 0.334 nan 4.420 nan 0.000 0.281 152 P C -0.211 177.073 177.300 -0.026 0.000 1.249 152 P CA -0.626 62.455 63.100 -0.031 0.000 0.810 152 P CB 1.433 33.119 31.700 -0.023 0.000 1.008 153 I N 0.459 121.019 120.570 -0.017 0.000 3.437 153 I HA 0.382 4.553 4.170 0.001 0.000 0.274 153 I C 1.012 177.119 176.117 -0.016 0.000 1.215 153 I CA -0.093 61.206 61.300 -0.002 0.000 1.215 153 I CB -0.478 37.529 38.000 0.013 0.000 1.441 153 I HN 0.363 nan 8.210 nan 0.000 0.677 159 V N 3.555 123.469 119.914 0.000 0.000 2.346 159 V HA -0.017 4.104 4.120 0.001 0.000 0.244 159 V C 2.702 178.811 176.094 0.026 0.000 1.037 159 V CA 2.184 64.491 62.300 0.012 0.000 1.029 159 V CB -0.670 31.157 31.823 0.006 0.000 0.663 159 V HN 0.774 nan 8.190 nan 0.000 0.454 160 E N 0.547 120.758 120.200 0.019 0.000 2.516 160 E HA -0.180 4.170 4.350 0.001 0.000 0.199 160 E C 1.571 178.188 176.600 0.029 0.000 1.069 160 E CA 0.605 57.029 56.400 0.040 0.000 0.876 160 E CB -0.395 29.323 29.700 0.030 0.000 0.843 160 E HN 0.621 nan 8.360 nan 0.000 0.530 161 E N 0.580 120.779 120.200 -0.002 0.000 1.998 161 E HA -0.219 4.132 4.350 0.001 0.000 0.221 161 E C 0.751 177.324 176.600 -0.045 0.000 1.018 161 E CA 1.527 57.888 56.400 -0.065 0.000 0.891 161 E CB -0.261 29.398 29.700 -0.067 0.000 0.807 161 E HN 0.398 nan 8.360 nan 0.000 0.523 162 Y N -0.197 120.108 120.300 0.008 0.000 2.458 162 Y HA 0.182 4.732 4.550 0.001 0.000 0.256 162 Y C 2.064 177.978 175.900 0.024 0.000 1.159 162 Y CA 0.026 58.132 58.100 0.010 0.000 1.261 162 Y CB 0.199 38.663 38.460 0.007 0.000 1.119 162 Y HN 0.104 nan 8.280 nan 0.000 0.524 163 R N -1.179 119.434 120.500 0.189 0.000 2.189 163 R HA -0.135 4.205 4.340 0.001 0.000 0.218 163 R C 0.678 177.110 176.300 0.220 0.000 1.074 163 R CA 1.825 58.016 56.100 0.152 0.000 0.991 163 R CB 0.152 30.513 30.300 0.103 0.000 0.883 163 R HN 0.440 nan 8.270 nan 0.000 0.457 164 H N -3.262 115.845 119.070 0.062 0.000 2.122 164 H HA 0.131 4.688 4.556 0.001 0.000 0.141 164 H C 0.058 175.409 175.328 0.039 0.000 0.900 164 H CA 0.476 56.550 56.048 0.043 0.000 0.616 164 H CB -0.156 29.620 29.762 0.023 0.000 0.582 164 H HN 0.189 nan 8.280 nan 0.000 0.369 165 G N 3.912 112.782 108.800 0.117 0.000 2.279 165 G HA2 -0.056 3.905 3.960 0.001 0.000 0.285 165 G HA3 -0.056 3.905 3.960 0.001 0.000 0.285 165 G C -0.418 174.478 174.900 -0.008 0.000 0.910 165 G CA 0.123 45.244 45.100 0.036 0.000 1.477 165 G HN 0.321 nan 8.290 nan 0.000 0.385 166 K N 2.349 122.733 120.400 -0.027 0.000 2.382 166 K HA 0.177 4.498 4.320 0.001 0.000 0.286 166 K C 0.542 177.124 176.600 -0.030 0.000 1.062 166 K CA 0.037 56.305 56.287 -0.031 0.000 1.000 166 K CB 0.767 33.238 32.500 -0.049 0.000 0.954 166 K HN 0.404 nan 8.250 nan 0.000 0.470 167 S N 1.972 117.656 115.700 -0.027 0.000 2.801 167 S HA 0.539 5.010 4.470 0.001 0.000 0.312 167 S C -0.489 174.097 174.600 -0.024 0.000 1.112 167 S CA -0.568 57.606 58.200 -0.043 0.000 0.943 167 S CB 1.470 64.620 63.200 -0.083 0.000 1.269 167 S HN 0.646 nan 8.310 nan 0.000 0.558 168 T N -1.504 113.031 114.554 -0.032 0.000 2.906 168 T HA 0.733 5.084 4.350 0.001 0.000 0.295 168 T C 1.078 175.745 174.700 -0.055 0.000 1.075 168 T CA -0.170 61.917 62.100 -0.020 0.000 1.005 168 T CB 1.068 69.918 68.868 -0.031 0.000 1.136 168 T HN 0.819 nan 8.240 nan 0.000 0.498 169 A N 2.199 124.970 122.820 -0.082 0.000 1.859 169 A HA -0.023 4.297 4.320 0.001 0.000 0.217 169 A C 2.286 179.633 177.584 -0.395 0.000 1.198 169 A CA 1.653 53.495 52.037 -0.326 0.000 0.629 169 A CB -1.070 17.742 19.000 -0.313 0.000 0.830 169 A HN 0.835 nan 8.150 nan 0.000 0.446 170 I N 0.634 121.130 120.570 -0.123 0.000 2.151 170 I HA -0.285 3.885 4.170 0.001 0.000 0.243 170 I C 2.142 178.303 176.117 0.073 0.000 1.080 170 I CA 1.776 63.111 61.300 0.058 0.000 1.339 170 I CB -1.905 36.236 38.000 0.235 0.000 1.039 170 I HN 0.477 nan 8.210 nan 0.000 0.409 171 N N -0.422 118.317 118.700 0.065 0.000 2.166 171 N HA -0.247 4.494 4.740 0.001 0.000 0.186 171 N C 1.963 177.471 175.510 -0.002 0.000 1.019 171 N CA 0.725 53.826 53.050 0.085 0.000 0.856 171 N CB -0.276 38.226 38.487 0.026 0.000 0.993 171 N HN 0.437 nan 8.380 nan 0.000 0.426 172 H N 0.450 119.376 119.070 -0.241 0.000 2.489 172 H HA -0.087 4.470 4.556 0.001 0.000 0.295 172 H C 1.577 176.644 175.328 -0.434 0.000 1.082 172 H CA 1.161 57.004 56.048 -0.342 0.000 1.295 172 H CB -0.171 29.331 29.762 -0.434 0.000 1.380 172 H HN 0.291 nan 8.280 nan 0.000 0.548 173 F N -0.631 119.098 119.950 -0.368 0.000 2.128 173 F HA -0.209 4.319 4.527 0.001 0.000 0.295 173 F C 1.910 177.182 175.800 -0.880 0.000 1.100 173 F CA 0.779 58.262 58.000 -0.862 0.000 1.260 173 F CB -0.212 38.031 39.000 -1.263 0.000 1.009 173 F HN 0.133 nan 8.300 nan 0.000 0.476 174 Y N -0.237 119.989 120.300 -0.123 0.000 2.519 174 Y HA -0.045 4.506 4.550 0.001 0.000 0.287 174 Y C 1.957 177.851 175.900 -0.011 0.000 1.128 174 Y CA 0.540 58.666 58.100 0.043 0.000 1.282 174 Y CB -0.504 38.019 38.460 0.104 0.000 1.027 174 Y HN 0.140 nan 8.280 nan 0.000 0.551 175 E N -0.856 119.347 120.200 0.004 0.000 2.166 175 E HA -0.050 4.301 4.350 0.001 0.000 0.192 175 E C 1.562 178.056 176.600 -0.176 0.000 0.967 175 E CA 0.729 57.073 56.400 -0.094 0.000 0.840 175 E CB 0.283 29.874 29.700 -0.181 0.000 0.795 175 E HN 0.085 nan 8.360 nan 0.000 0.470 176 K N -0.190 120.036 120.400 -0.291 0.000 2.509 176 K HA 0.245 4.566 4.320 0.001 0.000 0.205 176 K C 1.732 178.243 176.600 -0.147 0.000 1.336 176 K CA -0.027 56.093 56.287 -0.278 0.000 0.912 176 K CB -0.070 32.116 32.500 -0.522 0.000 1.568 176 K HN -0.101 nan 8.250 nan 0.000 0.475 177 L N 0.441 121.578 121.223 -0.143 0.000 1.956 177 L HA -0.168 4.173 4.340 0.001 0.000 0.216 177 L C 1.711 178.613 176.870 0.053 0.000 1.073 177 L CA 1.409 56.221 54.840 -0.047 0.000 0.762 177 L CB -0.449 41.575 42.059 -0.058 0.000 0.889 177 L HN 0.180 nan 8.230 nan 0.000 0.433 178 F N 0.886 120.785 119.950 -0.085 0.000 2.549 178 F HA -0.176 4.352 4.527 0.001 0.000 0.295 178 F C 1.636 177.294 175.800 -0.237 0.000 1.124 178 F CA 0.889 58.753 58.000 -0.226 0.000 1.482 178 F CB -1.018 37.962 39.000 -0.033 0.000 1.108 178 F HN 0.312 nan 8.300 nan 0.000 0.602 179 K N -1.036 119.392 120.400 0.048 0.000 3.135 179 K HA 0.379 4.699 4.320 0.001 0.000 0.210 179 K C 0.433 177.018 176.600 -0.025 0.000 1.176 179 K CA 0.072 56.363 56.287 0.007 0.000 1.064 179 K CB -0.084 32.433 32.500 0.029 0.000 1.009 179 K HN 0.237 nan 8.250 nan 0.000 0.472 180 L N 0.286 121.477 121.223 -0.054 0.000 2.526 180 L HA 0.145 4.485 4.340 0.001 0.000 0.210 180 L C 1.370 178.218 176.870 -0.038 0.000 1.048 180 L CA 0.110 54.925 54.840 -0.040 0.000 0.852 180 L CB 0.095 42.134 42.059 -0.033 0.000 1.128 180 L HN 0.055 nan 8.230 nan 0.000 0.482 181 K N 0.902 121.266 120.400 -0.060 0.000 2.189 181 K HA -0.221 4.100 4.320 0.001 0.000 0.207 181 K C 1.473 178.070 176.600 -0.005 0.000 1.046 181 K CA 1.875 58.148 56.287 -0.022 0.000 0.928 181 K CB -0.572 31.929 32.500 0.002 0.000 0.720 181 K HN 0.446 nan 8.250 nan 0.000 0.458 182 D N 0.243 120.638 120.400 -0.008 0.000 2.110 182 D HA -0.096 4.544 4.640 0.001 0.000 0.202 182 D C 1.030 177.327 176.300 -0.004 0.000 0.975 182 D CA 0.389 54.389 54.000 0.001 0.000 0.839 182 D CB -0.172 40.630 40.800 0.004 0.000 0.996 182 D HN 0.002 nan 8.370 nan 0.000 0.464 186 T N 2.266 116.814 114.554 -0.009 0.000 2.946 186 T HA -0.006 4.345 4.350 0.001 0.000 0.311 186 T C 0.900 175.598 174.700 -0.004 0.000 1.063 186 T CA 0.458 62.554 62.100 -0.006 0.000 1.139 186 T CB 0.680 69.541 68.868 -0.010 0.000 0.994 186 T HN 0.117 nan 8.240 nan 0.000 0.547 187 E N 2.452 122.651 120.200 -0.001 0.000 2.058 187 E HA -0.105 4.245 4.350 0.001 0.000 0.194 187 E C 2.355 178.954 176.600 -0.001 0.000 0.997 187 E CA 1.467 57.867 56.400 0.000 0.000 0.801 187 E CB -0.505 29.195 29.700 0.001 0.000 0.746 187 E HN 0.670 nan 8.360 nan 0.000 0.450 188 T N 0.548 115.100 114.554 -0.003 0.000 2.881 188 T HA -0.093 4.257 4.350 0.001 0.000 0.270 188 T C 1.816 176.513 174.700 -0.005 0.000 1.068 188 T CA 1.147 63.245 62.100 -0.004 0.000 1.131 188 T CB -0.456 68.408 68.868 -0.006 0.000 0.871 188 T HN 0.368 nan 8.240 nan 0.000 0.479 189 G N 2.084 110.880 108.800 -0.007 0.000 2.459 189 G HA2 -0.240 3.720 3.960 0.001 0.000 0.217 189 G HA3 -0.240 3.720 3.960 0.001 0.000 0.217 189 G C 1.556 176.455 174.900 -0.002 0.000 1.183 189 G CA 0.794 45.888 45.100 -0.010 0.000 0.776 189 G HN 0.447 nan 8.290 nan 0.000 0.552 190 K N 0.045 120.446 120.400 0.002 0.000 2.103 190 K HA -0.132 4.189 4.320 0.001 0.000 0.207 190 K C 2.494 179.102 176.600 0.014 0.000 1.048 190 K CA 1.423 57.715 56.287 0.009 0.000 0.930 190 K CB -0.158 32.348 32.500 0.009 0.000 0.716 190 K HN 0.361 nan 8.250 nan 0.000 0.444 191 Q N 1.577 121.382 119.800 0.008 0.000 1.985 191 Q HA -0.171 4.169 4.340 0.001 0.000 0.207 191 Q C 1.896 177.904 176.000 0.012 0.000 0.996 191 Q CA 1.826 57.634 55.803 0.008 0.000 0.851 191 Q CB -0.385 28.354 28.738 0.003 0.000 0.921 191 Q HN 0.315 nan 8.270 nan 0.000 0.418 192 L N -0.031 121.197 121.223 0.007 0.000 2.046 192 L HA -0.120 4.221 4.340 0.001 0.000 0.208 192 L C 2.548 179.433 176.870 0.025 0.000 1.077 192 L CA 1.056 55.901 54.840 0.009 0.000 0.747 192 L CB -0.988 41.070 42.059 -0.003 0.000 0.896 192 L HN 0.365 nan 8.230 nan 0.000 0.432 193 A N 0.084 122.918 122.820 0.025 0.000 2.024 193 A HA -0.251 4.070 4.320 0.001 0.000 0.220 193 A C 2.433 180.061 177.584 0.075 0.000 1.164 193 A CA 2.008 54.068 52.037 0.038 0.000 0.643 193 A CB -0.436 18.576 19.000 0.020 0.000 0.806 193 A HN 0.389 nan 8.150 nan 0.000 0.451 194 K N -0.383 120.056 120.400 0.064 0.000 2.007 194 K HA -0.138 4.183 4.320 0.001 0.000 0.206 194 K C 2.060 178.705 176.600 0.075 0.000 1.047 194 K CA 1.388 57.721 56.287 0.078 0.000 0.937 194 K CB -0.222 32.304 32.500 0.042 0.000 0.718 194 K HN 0.540 nan 8.250 nan 0.000 0.438 195 E N -0.002 120.229 120.200 0.052 0.000 2.267 195 E HA -0.203 4.148 4.350 0.001 0.000 0.197 195 E C 1.861 178.514 176.600 0.088 0.000 0.998 195 E CA 0.814 57.243 56.400 0.047 0.000 0.830 195 E CB 0.261 29.972 29.700 0.019 0.000 0.751 195 E HN 0.161 nan 8.360 nan 0.000 0.491 196 R N -0.604 119.961 120.500 0.110 0.000 2.055 196 R HA -0.066 4.275 4.340 0.001 0.000 0.226 196 R C 2.293 178.733 176.300 0.233 0.000 1.135 196 R CA 1.435 57.632 56.100 0.163 0.000 0.959 196 R CB -1.252 29.123 30.300 0.125 0.000 0.854 196 R HN 0.470 nan 8.270 nan 0.000 0.431 197 H N 0.997 120.103 119.070 0.059 0.000 2.353 197 H HA -0.137 4.420 4.556 0.001 0.000 0.298 197 H C 1.917 177.200 175.328 -0.075 0.000 1.103 197 H CA 1.924 57.963 56.048 -0.015 0.000 1.293 197 H CB 0.378 30.093 29.762 -0.078 0.000 1.372 197 H HN 0.049 nan 8.280 nan 0.000 0.501 198 V N -0.720 119.201 119.914 0.010 0.000 2.295 198 V HA -0.154 3.967 4.120 0.001 0.000 0.246 198 V C 1.526 177.658 176.094 0.062 0.000 1.049 198 V CA 1.132 63.394 62.300 -0.063 0.000 1.024 198 V CB -1.245 30.569 31.823 -0.015 0.000 0.648 198 V HN 0.178 nan 8.190 nan 0.000 0.447 202 Q N 0.647 120.410 119.800 -0.063 0.000 2.084 202 Q HA -0.068 4.272 4.340 0.001 0.000 0.202 202 Q C 1.686 177.655 176.000 -0.051 0.000 0.978 202 Q CA 1.761 57.546 55.803 -0.029 0.000 0.844 202 Q CB -0.203 28.566 28.738 0.052 0.000 0.898 202 Q HN 0.288 nan 8.270 nan 0.000 0.426 203 F N 0.294 120.064 119.950 -0.301 0.000 2.128 203 F HA -0.089 4.438 4.527 0.001 0.000 0.295 203 F C 1.723 177.449 175.800 -0.123 0.000 1.100 203 F CA 1.194 59.034 58.000 -0.266 0.000 1.260 203 F CB -0.408 38.318 39.000 -0.457 0.000 1.009 203 F HN 0.218 nan 8.300 nan 0.000 0.476 204 I N -0.474 120.169 120.570 0.122 0.000 2.567 204 I HA -0.145 4.025 4.170 0.001 0.000 0.257 204 I C 1.988 178.133 176.117 0.047 0.000 1.184 204 I CA 1.895 63.222 61.300 0.044 0.000 1.451 204 I CB -1.278 36.655 38.000 -0.112 0.000 1.089 204 I HN 0.388 nan 8.210 nan 0.000 0.441 205 E N 1.055 121.262 120.200 0.012 0.000 2.086 205 E HA -0.190 4.161 4.350 0.001 0.000 0.190 205 E C 2.261 178.850 176.600 -0.018 0.000 0.975 205 E CA 0.244 56.654 56.400 0.016 0.000 0.813 205 E CB -0.044 29.660 29.700 0.006 0.000 0.768 205 E HN 0.351 nan 8.360 nan 0.000 0.457 206 R N -0.060 120.392 120.500 -0.081 0.000 2.152 206 R HA -0.111 4.229 4.340 0.001 0.000 0.232 206 R C 1.872 178.085 176.300 -0.145 0.000 1.117 206 R CA 1.211 57.236 56.100 -0.125 0.000 0.981 206 R CB -0.703 29.487 30.300 -0.183 0.000 0.870 206 R HN 0.286 nan 8.270 nan 0.000 0.451 207 F N 0.466 120.213 119.950 -0.339 0.000 2.163 207 F HA -0.068 4.459 4.527 0.001 0.000 0.297 207 F C 1.551 177.270 175.800 -0.134 0.000 1.094 207 F CA 1.401 59.225 58.000 -0.292 0.000 1.290 207 F CB -0.190 38.627 39.000 -0.305 0.000 1.017 207 F HN 0.086 nan 8.300 nan 0.000 0.483 208 L N -0.177 121.109 121.223 0.104 0.000 2.072 208 L HA 0.012 4.352 4.340 0.001 0.000 0.205 208 L C 2.418 179.315 176.870 0.045 0.000 1.079 208 L CA 1.778 56.630 54.840 0.020 0.000 0.752 208 L CB -2.103 39.958 42.059 0.004 0.000 0.906 208 L HN 0.128 nan 8.230 nan 0.000 0.436 209 S N -0.278 115.428 115.700 0.010 0.000 2.383 209 S HA -0.223 4.248 4.470 0.001 0.000 0.229 209 S C 1.844 176.433 174.600 -0.020 0.000 1.030 209 S CA 1.428 59.630 58.200 0.004 0.000 1.002 209 S CB -0.853 62.338 63.200 -0.016 0.000 0.829 209 S HN 0.656 nan 8.310 nan 0.000 0.467 210 E N 0.043 120.199 120.200 -0.073 0.000 2.208 210 E HA -0.060 4.290 4.350 0.001 0.000 0.193 210 E C 1.576 178.113 176.600 -0.105 0.000 0.988 210 E CA 0.515 56.842 56.400 -0.122 0.000 0.828 210 E CB -0.239 29.338 29.700 -0.205 0.000 0.763 210 E HN 0.733 nan 8.360 nan 0.000 0.478 211 W N 1.493 122.609 121.300 -0.307 0.000 2.359 211 W HA -0.247 4.413 4.660 0.001 0.000 0.275 211 W C 0.452 176.891 176.519 -0.135 0.000 1.217 211 W CA 1.608 58.793 57.345 -0.266 0.000 1.196 211 W CB 0.175 29.489 29.460 -0.243 0.000 1.129 211 W HN 0.165 nan 8.180 nan 0.000 0.566 212 N N -1.699 116.976 118.700 -0.041 0.000 3.490 212 N HA 0.380 5.121 4.740 0.001 0.000 0.213 212 N C 0.297 175.759 175.510 -0.080 0.000 1.237 212 N CA 0.824 53.822 53.050 -0.087 0.000 1.142 212 N CB 0.065 38.556 38.487 0.006 0.000 1.246 212 N HN -0.039 nan 8.380 nan 0.000 0.684 213 G N 0.000 108.775 108.800 -0.041 0.000 5.446 213 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 213 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 213 G CA 0.000 45.074 45.100 -0.043 0.000 0.502 213 G HN 0.000 nan 8.290 nan 0.000 0.925