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 3f0w_1_A DATA FIRST_RESID 48 DATA SEQUENCE DLGTENLYFQ SMASRPHQWQ ADEDAVRKGT CSFPVRYLGH VEVEESRGMH DATA SEQUENCE VCEDAVKKLK AMGXXSVKSV LWVSADGLRV VDDKTKDLLV DQTIEKVSFC DATA SEQUENCE APDRNLDKAF SYICRDGTTR RWICHCFLAL KDSGERLSHA VGCAFAACLE DATA SEQUENCE RKQRR 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 48 D HA 0.000 nan 4.640 nan 0.000 0.175 48 D C 0.000 176.226 176.300 -0.124 0.000 2.045 48 D CA 0.000 53.892 54.000 -0.181 0.000 0.868 48 D CB 0.000 40.681 40.800 -0.197 0.000 0.688 49 L N -0.604 120.572 121.223 -0.078 0.000 2.292 49 L HA 1.024 5.364 4.340 -0.000 0.000 0.284 49 L C 1.028 177.865 176.870 -0.055 0.000 1.065 49 L CA 0.151 54.961 54.840 -0.050 0.000 0.806 49 L CB 0.834 42.877 42.059 -0.026 0.000 1.175 49 L HN 2.348 nan 8.230 nan 0.000 0.431 50 G N 1.009 109.785 108.800 -0.040 0.000 2.169 50 G HA2 0.567 4.526 3.960 -0.000 0.000 0.286 50 G HA3 0.567 4.526 3.960 -0.000 0.000 0.286 50 G C -0.680 174.220 174.900 0.001 0.000 1.742 50 G CA 0.190 45.271 45.100 -0.031 0.000 0.904 50 G HN 1.102 nan 8.290 nan 0.000 0.735 51 T N 1.124 115.691 114.554 0.022 0.000 3.031 51 T HA 0.521 4.871 4.350 -0.000 0.000 0.305 51 T C -0.558 174.178 174.700 0.061 0.000 0.985 51 T CA -0.571 61.557 62.100 0.047 0.000 1.008 51 T CB 2.037 70.924 68.868 0.033 0.000 1.005 51 T HN 0.774 nan 8.240 nan 0.000 0.444 52 E N 2.954 123.213 120.200 0.100 0.000 2.283 52 E HA 0.226 4.576 4.350 -0.000 0.000 0.278 52 E C 0.069 176.736 176.600 0.111 0.000 1.027 52 E CA -0.623 55.840 56.400 0.105 0.000 0.843 52 E CB 0.612 30.404 29.700 0.152 0.000 1.062 52 E HN 0.407 nan 8.360 nan 0.000 0.401 53 N N 5.190 123.953 118.700 0.104 0.000 2.406 53 N HA -0.001 4.738 4.740 -0.000 0.000 0.265 53 N C 0.633 176.276 175.510 0.222 0.000 1.203 53 N CA 0.226 53.371 53.050 0.159 0.000 0.945 53 N CB 0.216 38.802 38.487 0.166 0.000 1.165 53 N HN 0.681 nan 8.380 nan 0.000 0.485 54 L N 3.382 124.726 121.223 0.202 0.000 2.083 54 L HA -0.206 4.133 4.340 -0.000 0.000 0.209 54 L C 1.791 178.786 176.870 0.208 0.000 1.083 54 L CA 1.126 56.082 54.840 0.193 0.000 0.752 54 L CB -0.518 41.645 42.059 0.174 0.000 0.899 54 L HN 0.599 nan 8.230 nan 0.000 0.433 55 Y N 0.198 120.577 120.300 0.133 0.000 2.145 55 Y HA -0.354 4.196 4.550 0.000 0.000 0.286 55 Y C 2.505 178.491 175.900 0.142 0.000 1.145 55 Y CA 1.742 59.911 58.100 0.116 0.000 1.148 55 Y CB -0.362 38.159 38.460 0.101 0.000 0.981 55 Y HN 0.063 nan 8.280 nan 0.000 0.507 56 F N 1.655 121.615 119.950 0.017 0.000 2.095 56 F HA -0.306 4.220 4.527 -0.001 0.000 0.298 56 F C 2.562 178.309 175.800 -0.089 0.000 1.104 56 F CA 2.280 60.242 58.000 -0.063 0.000 1.232 56 F CB -0.495 38.541 39.000 0.059 0.000 0.987 56 F HN 0.337 nan 8.300 nan 0.000 0.475 57 Q N -1.019 118.928 119.800 0.244 0.000 2.297 57 Q HA -0.069 4.271 4.340 -0.000 0.000 0.204 57 Q C 2.030 178.062 176.000 0.052 0.000 0.962 57 Q CA 1.374 57.279 55.803 0.169 0.000 0.879 57 Q CB -0.491 28.389 28.738 0.236 0.000 0.947 57 Q HN 0.271 nan 8.270 nan 0.000 0.462 58 S N 0.736 116.430 115.700 -0.009 0.000 2.368 58 S HA -0.045 4.424 4.470 -0.000 0.000 0.225 58 S C 1.793 176.337 174.600 -0.093 0.000 1.030 58 S CA 1.260 59.461 58.200 0.001 0.000 0.999 58 S CB -0.043 63.135 63.200 -0.038 0.000 0.844 58 S HN 0.366 nan 8.310 nan 0.000 0.459 59 M N 0.993 120.406 119.600 -0.311 0.000 2.394 59 M HA 0.148 4.628 4.480 -0.000 0.000 0.264 59 M C 2.211 178.336 176.300 -0.292 0.000 1.073 59 M CA 0.634 55.727 55.300 -0.345 0.000 1.111 59 M CB -1.680 30.606 32.600 -0.524 0.000 1.401 59 M HN 0.340 nan 8.290 nan 0.000 0.448 60 A N -0.273 122.371 122.820 -0.294 0.000 1.898 60 A HA 0.023 4.343 4.320 -0.000 0.000 0.214 60 A C 1.526 179.013 177.584 -0.161 0.000 1.183 60 A CA 0.752 52.652 52.037 -0.229 0.000 0.622 60 A CB -0.528 18.366 19.000 -0.177 0.000 0.824 60 A HN 0.433 nan 8.150 nan 0.000 0.444 61 S N 1.267 116.911 115.700 -0.093 0.000 4.139 61 S HA 0.234 4.704 4.470 -0.000 0.000 0.215 61 S C 0.568 174.982 174.600 -0.310 0.000 1.390 61 S CA -0.291 57.816 58.200 -0.155 0.000 0.885 61 S CB -0.537 62.752 63.200 0.148 0.000 1.560 61 S HN 0.619 nan 8.310 nan 0.000 0.449 62 R N -0.132 120.150 120.500 -0.363 0.000 2.767 62 R HA 0.295 4.635 4.340 -0.000 0.000 0.377 62 R C -2.902 173.159 176.300 -0.398 0.000 1.151 62 R CA -1.294 54.622 56.100 -0.305 0.000 1.046 62 R CB -0.830 29.359 30.300 -0.184 0.000 1.404 62 R HN 0.179 nan 8.270 nan 0.000 0.580 63 P HA 0.015 nan 4.420 nan 0.000 0.271 63 P C -0.473 176.560 177.300 -0.445 0.000 1.220 63 P CA -0.078 62.610 63.100 -0.686 0.000 0.768 63 P CB 0.449 31.512 31.700 -1.061 0.000 0.848 64 H N 0.360 119.301 119.070 -0.214 0.000 3.383 64 H HA 0.135 4.691 4.556 0.000 0.000 0.283 64 H C 0.355 175.656 175.328 -0.046 0.000 1.218 64 H CA 0.263 56.247 56.048 -0.105 0.000 1.223 64 H CB -0.432 29.284 29.762 -0.076 0.000 1.352 64 H HN 0.295 nan 8.280 nan 0.000 0.654 65 Q N -0.971 118.854 119.800 0.042 0.000 2.369 65 Q HA 0.135 4.475 4.340 -0.000 0.000 0.254 65 Q C 0.481 176.681 176.000 0.333 0.000 0.858 65 Q CA 0.130 56.047 55.803 0.191 0.000 0.961 65 Q CB 0.172 29.036 28.738 0.211 0.000 1.119 65 Q HN 0.527 nan 8.270 nan 0.000 0.538 66 W N 2.136 123.401 121.300 -0.059 0.000 3.256 66 W HA 0.123 4.783 4.660 -0.001 0.000 0.269 66 W C 1.467 177.980 176.519 -0.011 0.000 1.310 66 W CA 0.188 57.490 57.345 -0.072 0.000 1.673 66 W CB -0.438 28.853 29.460 -0.281 0.000 1.115 66 W HN 0.365 nan 8.180 nan 0.000 0.686 67 Q N 0.372 120.291 119.800 0.199 0.000 2.135 67 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 67 Q C 2.168 178.237 176.000 0.115 0.000 0.981 67 Q CA 2.201 58.084 55.803 0.134 0.000 0.856 67 Q CB -1.041 27.750 28.738 0.089 0.000 0.902 67 Q HN 0.070 nan 8.270 nan 0.000 0.425 68 A N 1.281 124.163 122.820 0.103 0.000 2.014 68 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 68 A C 1.551 179.161 177.584 0.044 0.000 1.163 68 A CA 1.332 53.403 52.037 0.057 0.000 0.652 68 A CB -0.317 18.705 19.000 0.036 0.000 0.808 68 A HN 0.349 nan 8.150 nan 0.000 0.449 69 D N -0.283 120.166 120.400 0.081 0.000 2.117 69 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 69 D C 1.830 178.158 176.300 0.045 0.000 0.987 69 D CA 1.462 55.494 54.000 0.052 0.000 0.829 69 D CB -0.327 40.542 40.800 0.115 0.000 0.961 69 D HN 0.726 nan 8.370 nan 0.000 0.460 70 E N 0.474 120.731 120.200 0.095 0.000 2.077 70 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 70 E C 1.103 177.715 176.600 0.019 0.000 0.989 70 E CA 1.059 57.489 56.400 0.051 0.000 0.800 70 E CB 0.219 29.974 29.700 0.092 0.000 0.746 70 E HN 0.110 nan 8.360 nan 0.000 0.452 71 D N -0.088 120.328 120.400 0.026 0.000 2.224 71 D HA -0.068 4.572 4.640 -0.000 0.000 0.205 71 D C 1.677 177.975 176.300 -0.002 0.000 0.965 71 D CA 0.992 55.000 54.000 0.013 0.000 0.852 71 D CB -0.063 40.747 40.800 0.017 0.000 0.947 71 D HN 0.270 nan 8.370 nan 0.000 0.494 72 A N 0.652 123.463 122.820 -0.014 0.000 1.897 72 A HA -0.085 4.235 4.320 -0.000 0.000 0.215 72 A C 2.484 180.050 177.584 -0.029 0.000 1.181 72 A CA 0.847 52.864 52.037 -0.033 0.000 0.620 72 A CB -0.637 18.316 19.000 -0.078 0.000 0.821 72 A HN 0.115 nan 8.150 nan 0.000 0.443 73 V N 0.245 120.137 119.914 -0.037 0.000 2.332 73 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 73 V C 2.616 178.699 176.094 -0.018 0.000 1.055 73 V CA 2.308 64.586 62.300 -0.036 0.000 1.038 73 V CB -0.881 30.905 31.823 -0.062 0.000 0.651 73 V HN 0.519 nan 8.190 nan 0.000 0.450 74 R N 0.098 120.590 120.500 -0.013 0.000 2.092 74 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 74 R C 1.897 178.196 176.300 -0.000 0.000 1.119 74 R CA 0.846 56.944 56.100 -0.004 0.000 0.970 74 R CB -0.173 30.128 30.300 0.002 0.000 0.864 74 R HN 0.360 nan 8.270 nan 0.000 0.440 75 K N -0.274 120.126 120.400 -0.000 0.000 2.417 75 K HA 0.109 4.429 4.320 -0.000 0.000 0.196 75 K C 0.680 177.285 176.600 0.008 0.000 1.023 75 K CA 0.596 56.884 56.287 0.002 0.000 1.122 75 K CB 0.902 33.403 32.500 0.002 0.000 0.850 75 K HN 0.381 nan 8.250 nan 0.000 0.521 76 G N 2.372 111.180 108.800 0.013 0.000 2.225 76 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.267 76 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.267 76 G C 0.706 175.654 174.900 0.081 0.000 1.024 76 G CA 1.253 46.372 45.100 0.032 0.000 0.784 76 G HN 0.399 nan 8.290 nan 0.000 0.507 77 T N -4.191 110.409 114.554 0.078 0.000 3.044 77 T HA 0.349 4.698 4.350 -0.000 0.000 0.260 77 T C 1.282 176.027 174.700 0.075 0.000 1.019 77 T CA 0.499 62.678 62.100 0.131 0.000 0.921 77 T CB 0.369 69.269 68.868 0.054 0.000 1.053 77 T HN 0.933 nan 8.240 nan 0.000 0.533 78 C N 4.429 123.712 119.300 -0.027 0.000 2.566 78 C HA 0.740 5.200 4.460 -0.000 0.000 0.393 78 C C 0.614 175.309 174.990 -0.491 0.000 1.309 78 C CA -0.371 58.480 59.018 -0.278 0.000 1.801 78 C CB -1.228 26.373 27.740 -0.231 0.000 2.493 78 C HN 0.722 nan 8.230 nan 0.000 0.575 79 S N 5.038 120.186 115.700 -0.921 0.000 2.570 79 S HA 0.874 5.344 4.470 -0.000 0.000 0.286 79 S C -1.209 172.647 174.600 -1.241 0.000 1.099 79 S CA -0.581 56.895 58.200 -1.207 0.000 0.913 79 S CB 1.352 63.463 63.200 -1.816 0.000 1.085 79 S HN 0.619 nan 8.310 nan 0.000 0.480 80 F N 0.522 120.151 119.950 -0.535 0.000 2.561 80 F HA 0.554 5.080 4.527 -0.001 0.000 0.313 80 F C -2.810 172.817 175.800 -0.289 0.000 1.126 80 F CA -2.116 55.665 58.000 -0.365 0.000 0.918 80 F CB 2.262 41.054 39.000 -0.347 0.000 1.199 80 F HN 0.333 nan 8.300 nan 0.000 0.444 81 P HA 0.279 nan 4.420 nan 0.000 0.271 81 P C -0.952 176.378 177.300 0.050 0.000 1.226 81 P CA -0.118 62.979 63.100 -0.005 0.000 0.765 81 P CB 0.842 32.541 31.700 -0.003 0.000 0.835 82 V N 1.419 121.385 119.914 0.087 0.000 3.167 82 V HA 0.656 4.775 4.120 -0.000 0.000 0.310 82 V C -0.581 175.638 176.094 0.208 0.000 1.207 82 V CA -1.316 61.081 62.300 0.162 0.000 1.059 82 V CB 2.563 34.520 31.823 0.224 0.000 1.079 82 V HN 0.212 nan 8.190 nan 0.000 0.446 83 R N 0.851 121.504 120.500 0.254 0.000 2.360 83 R HA 0.460 4.799 4.340 -0.000 0.000 0.318 83 R C -1.750 174.743 176.300 0.322 0.000 0.950 83 R CA -0.582 55.660 56.100 0.236 0.000 0.837 83 R CB 1.581 31.965 30.300 0.139 0.000 1.165 83 R HN 0.829 nan 8.270 nan 0.000 0.458 84 Y N 4.444 124.850 120.300 0.177 0.000 2.486 84 Y HA 0.053 4.604 4.550 0.001 0.000 0.348 84 Y C 0.374 176.228 175.900 -0.075 0.000 1.000 84 Y CA -0.380 57.745 58.100 0.041 0.000 1.253 84 Y CB 0.645 39.177 38.460 0.119 0.000 1.140 84 Y HN 0.586 nan 8.280 nan 0.000 0.526 85 L N 4.884 125.843 121.223 -0.440 0.000 2.131 85 L HA 0.281 4.621 4.340 -0.000 0.000 0.206 85 L C 1.340 177.792 176.870 -0.697 0.000 1.087 85 L CA 1.289 55.864 54.840 -0.442 0.000 0.767 85 L CB -1.135 40.746 42.059 -0.297 0.000 0.917 85 L HN 0.950 nan 8.230 nan 0.000 0.441 86 G N -1.981 106.099 108.800 -1.200 0.000 2.354 86 G HA2 0.018 3.978 3.960 -0.000 0.000 0.582 86 G HA3 0.018 3.978 3.960 -0.000 0.000 0.582 86 G C -0.940 173.534 174.900 -0.710 0.000 1.316 86 G CA -0.366 44.109 45.100 -1.042 0.000 0.995 86 G HN 0.450 nan 8.290 nan 0.000 0.573 87 H N -1.416 117.342 119.070 -0.519 0.000 2.502 87 H HA 0.835 5.392 4.556 0.002 0.000 0.338 87 H C -0.613 174.511 175.328 -0.340 0.000 1.155 87 H CA -0.540 55.153 56.048 -0.592 0.000 1.237 87 H CB 1.832 31.192 29.762 -0.670 0.000 1.534 87 H HN 0.865 nan 8.280 nan 0.000 0.523 88 V N 1.058 120.872 119.914 -0.167 0.000 2.932 88 V HA 0.085 4.205 4.120 -0.000 0.000 0.307 88 V C -0.150 175.940 176.094 -0.005 0.000 1.147 88 V CA -1.092 61.148 62.300 -0.101 0.000 0.951 88 V CB 1.911 33.657 31.823 -0.129 0.000 1.031 88 V HN 0.858 nan 8.190 nan 0.000 0.426 89 E N 2.444 122.657 120.200 0.023 0.000 2.415 89 E HA 0.397 4.747 4.350 -0.000 0.000 0.263 89 E C -0.560 176.072 176.600 0.054 0.000 0.995 89 E CA 0.135 56.567 56.400 0.055 0.000 0.915 89 E CB 0.942 30.668 29.700 0.043 0.000 0.951 89 E HN 0.805 nan 8.360 nan 0.000 0.449 90 V N 1.591 121.567 119.914 0.104 0.000 2.925 90 V HA 0.423 4.543 4.120 -0.000 0.000 0.311 90 V C 0.347 176.522 176.094 0.135 0.000 1.104 90 V CA -0.849 61.502 62.300 0.085 0.000 0.954 90 V CB 2.129 33.983 31.823 0.052 0.000 1.022 90 V HN 0.626 nan 8.190 nan 0.000 0.427 91 E N 1.168 121.411 120.200 0.071 0.000 2.502 91 E HA 0.199 4.549 4.350 -0.000 0.000 0.194 91 E C 0.048 176.645 176.600 -0.005 0.000 1.062 91 E CA 0.384 56.836 56.400 0.087 0.000 0.867 91 E CB 0.324 30.053 29.700 0.048 0.000 0.888 91 E HN 0.787 nan 8.360 nan 0.000 0.510 92 E N -0.872 119.219 120.200 -0.182 0.000 2.383 92 E HA 0.140 4.490 4.350 -0.000 0.000 0.275 92 E C 0.484 176.541 176.600 -0.905 0.000 0.918 92 E CA -0.180 55.904 56.400 -0.525 0.000 0.764 92 E CB 1.658 31.136 29.700 -0.371 0.000 1.252 92 E HN -0.059 nan 8.360 nan 0.000 0.449 93 S N 0.985 115.825 115.700 -1.432 0.000 2.461 93 S HA -0.017 4.453 4.470 -0.000 0.000 0.228 93 S C 0.767 175.011 174.600 -0.594 0.000 1.005 93 S CA 0.374 57.737 58.200 -1.396 0.000 0.942 93 S CB 0.043 62.232 63.200 -1.684 0.000 0.776 93 S HN 0.501 nan 8.310 nan 0.000 0.514 94 R N -1.116 119.013 120.500 -0.618 0.000 2.817 94 R HA 0.768 5.108 4.340 -0.000 0.000 0.268 94 R C -0.651 175.109 176.300 -0.901 0.000 1.027 94 R CA -0.736 54.852 56.100 -0.854 0.000 0.928 94 R CB 0.935 30.775 30.300 -0.767 0.000 1.228 94 R HN 0.373 nan 8.270 nan 0.000 0.469 95 G N 0.533 108.535 108.800 -1.331 0.000 2.621 95 G HA2 0.135 4.095 3.960 -0.000 0.000 0.355 95 G HA3 0.135 4.095 3.960 -0.000 0.000 0.355 95 G C -0.390 174.186 174.900 -0.541 0.000 1.509 95 G CA -0.171 44.423 45.100 -0.843 0.000 1.000 95 G HN 0.640 nan 8.290 nan 0.000 0.646 96 M N 2.260 121.699 119.600 -0.267 0.000 2.175 96 M HA 0.038 4.518 4.480 -0.000 0.000 0.264 96 M C 2.055 178.365 176.300 0.017 0.000 1.063 96 M CA 2.932 58.268 55.300 0.060 0.000 1.119 96 M CB -0.571 32.114 32.600 0.141 0.000 1.377 96 M HN 0.908 nan 8.290 nan 0.000 0.415 97 H N -2.341 116.733 119.070 0.007 0.000 2.482 97 H HA 0.213 4.769 4.556 -0.001 0.000 0.286 97 H C 1.627 176.945 175.328 -0.018 0.000 1.017 97 H CA 1.133 57.181 56.048 -0.001 0.000 1.322 97 H CB -1.252 28.502 29.762 -0.014 0.000 1.426 97 H HN 0.173 nan 8.280 nan 0.000 0.546 98 V N 0.538 120.234 119.914 -0.362 0.000 2.332 98 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 98 V C 2.579 178.637 176.094 -0.059 0.000 1.055 98 V CA 1.741 63.941 62.300 -0.167 0.000 1.038 98 V CB -0.768 30.872 31.823 -0.306 0.000 0.651 98 V HN 0.684 nan 8.190 nan 0.000 0.450 99 C N -0.267 119.009 119.300 -0.039 0.000 2.442 99 C HA -0.157 4.303 4.460 -0.000 0.000 0.279 99 C C 2.667 177.666 174.990 0.015 0.000 1.237 99 C CA 1.067 60.094 59.018 0.015 0.000 1.722 99 C CB -1.019 26.769 27.740 0.081 0.000 2.056 99 C HN 0.624 nan 8.230 nan 0.000 0.469 100 E N 0.946 121.171 120.200 0.042 0.000 2.136 100 E HA -0.291 4.059 4.350 -0.000 0.000 0.208 100 E C 1.511 178.127 176.600 0.027 0.000 1.035 100 E CA 2.154 58.581 56.400 0.045 0.000 0.838 100 E CB -0.279 29.464 29.700 0.072 0.000 0.748 100 E HN 0.606 nan 8.360 nan 0.000 0.459 101 D N -0.052 120.370 120.400 0.036 0.000 2.087 101 D HA -0.178 4.462 4.640 -0.000 0.000 0.192 101 D C 1.892 178.186 176.300 -0.010 0.000 0.993 101 D CA 1.641 55.653 54.000 0.020 0.000 0.828 101 D CB -0.529 40.294 40.800 0.038 0.000 0.968 101 D HN 0.242 nan 8.370 nan 0.000 0.448 102 A N 0.401 123.209 122.820 -0.020 0.000 1.986 102 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 102 A C 2.452 179.991 177.584 -0.074 0.000 1.171 102 A CA 1.546 53.552 52.037 -0.051 0.000 0.640 102 A CB -0.736 18.229 19.000 -0.058 0.000 0.811 102 A HN 0.176 nan 8.150 nan 0.000 0.451 103 V N 0.215 120.096 119.914 -0.055 0.000 2.307 103 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 103 V C 2.377 178.439 176.094 -0.054 0.000 1.045 103 V CA 2.012 64.276 62.300 -0.060 0.000 1.024 103 V CB -0.584 31.224 31.823 -0.026 0.000 0.651 103 V HN 0.412 nan 8.190 nan 0.000 0.449 104 K N 0.338 120.717 120.400 -0.034 0.000 2.211 104 K HA -0.074 4.245 4.320 -0.000 0.000 0.203 104 K C 2.061 178.635 176.600 -0.043 0.000 1.050 104 K CA 0.764 57.033 56.287 -0.030 0.000 0.945 104 K CB -0.319 32.172 32.500 -0.015 0.000 0.732 104 K HN 0.431 nan 8.250 nan 0.000 0.451 105 K N 1.076 121.445 120.400 -0.053 0.000 1.985 105 K HA -0.059 4.261 4.320 -0.000 0.000 0.210 105 K C 2.368 178.916 176.600 -0.086 0.000 1.047 105 K CA 1.026 57.274 56.287 -0.064 0.000 0.932 105 K CB -0.646 31.811 32.500 -0.071 0.000 0.716 105 K HN 0.142 nan 8.250 nan 0.000 0.439 106 L N 0.950 122.106 121.223 -0.112 0.000 2.093 106 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 106 L C 2.606 179.411 176.870 -0.109 0.000 1.085 106 L CA 1.157 55.912 54.840 -0.142 0.000 0.755 106 L CB -0.318 41.624 42.059 -0.195 0.000 0.904 106 L HN 0.161 nan 8.230 nan 0.000 0.435 107 K N -0.016 120.334 120.400 -0.083 0.000 2.283 107 K HA -0.060 4.260 4.320 -0.000 0.000 0.202 107 K C 1.705 178.276 176.600 -0.049 0.000 1.048 107 K CA 0.976 57.228 56.287 -0.059 0.000 0.948 107 K CB 0.038 32.514 32.500 -0.040 0.000 0.742 107 K HN 0.279 nan 8.250 nan 0.000 0.458 108 A N -0.079 122.710 122.820 -0.051 0.000 2.308 108 A HA 0.113 4.433 4.320 -0.000 0.000 0.217 108 A C 1.538 179.092 177.584 -0.050 0.000 1.216 108 A CA 0.010 52.020 52.037 -0.043 0.000 0.864 108 A CB -0.115 18.863 19.000 -0.037 0.000 0.902 108 A HN 0.293 nan 8.150 nan 0.000 0.499 109 M N -1.466 118.095 119.600 -0.066 0.000 2.962 109 M HA 0.434 4.914 4.480 -0.000 0.000 0.242 109 M C 0.915 177.173 176.300 -0.070 0.000 1.396 109 M CA 1.501 56.757 55.300 -0.073 0.000 1.287 109 M CB 0.892 33.432 32.600 -0.100 0.000 1.168 109 M HN 0.568 nan 8.290 nan 0.000 0.557 114 V N 5.270 125.225 119.914 0.067 0.000 2.483 114 V HA 0.506 4.626 4.120 -0.000 0.000 0.297 114 V C -0.239 175.948 176.094 0.155 0.000 1.027 114 V CA -0.954 61.416 62.300 0.117 0.000 0.855 114 V CB 1.926 33.846 31.823 0.162 0.000 0.995 114 V HN 0.782 nan 8.190 nan 0.000 0.424 115 K N 3.709 124.182 120.400 0.121 0.000 2.436 115 K HA 0.376 4.695 4.320 -0.000 0.000 0.282 115 K C 0.241 176.926 176.600 0.142 0.000 1.044 115 K CA 0.246 56.606 56.287 0.122 0.000 1.028 115 K CB 0.895 33.448 32.500 0.088 0.000 0.919 115 K HN 0.975 nan 8.250 nan 0.000 0.474 116 S N 0.171 115.968 115.700 0.162 0.000 2.688 116 S HA 0.486 4.956 4.470 -0.000 0.000 0.275 116 S C -0.811 173.869 174.600 0.133 0.000 1.175 116 S CA -1.043 57.257 58.200 0.166 0.000 0.818 116 S CB 1.395 64.725 63.200 0.216 0.000 1.157 116 S HN 0.144 nan 8.310 nan 0.000 0.482 117 V N 1.631 121.623 119.914 0.130 0.000 2.448 117 V HA 0.555 4.675 4.120 -0.000 0.000 0.295 117 V C -0.900 175.206 176.094 0.020 0.000 1.025 117 V CA -0.628 61.681 62.300 0.016 0.000 0.859 117 V CB 1.265 33.068 31.823 -0.034 0.000 0.988 117 V HN 0.824 nan 8.190 nan 0.000 0.431 118 L N 5.882 127.042 121.223 -0.106 0.000 2.265 118 L HA 0.574 4.914 4.340 -0.000 0.000 0.288 118 L C -1.111 175.642 176.870 -0.196 0.000 1.058 118 L CA 0.040 54.821 54.840 -0.098 0.000 0.809 118 L CB 0.589 42.489 42.059 -0.265 0.000 1.179 118 L HN 0.607 nan 8.230 nan 0.000 0.429 119 W N 4.720 125.978 121.300 -0.069 0.000 2.469 119 W HA 0.657 5.317 4.660 -0.000 0.000 0.320 119 W C -0.780 175.686 176.519 -0.088 0.000 1.086 119 W CA -0.594 56.699 57.345 -0.087 0.000 1.211 119 W CB 1.796 31.211 29.460 -0.075 0.000 1.298 119 W HN 0.215 nan 8.180 nan 0.000 0.525 120 V N 3.688 123.659 119.914 0.096 0.000 2.409 120 V HA 0.504 4.624 4.120 -0.000 0.000 0.290 120 V C -0.093 176.012 176.094 0.017 0.000 1.017 120 V CA -0.753 61.556 62.300 0.014 0.000 0.841 120 V CB 0.859 32.657 31.823 -0.041 0.000 1.003 120 V HN 0.565 nan 8.190 nan 0.000 0.426 121 S N 3.996 119.705 115.700 0.014 0.000 2.715 121 S HA 0.798 5.268 4.470 -0.000 0.000 0.307 121 S C 1.069 175.665 174.600 -0.008 0.000 1.119 121 S CA 0.027 58.231 58.200 0.007 0.000 0.937 121 S CB 2.179 65.388 63.200 0.016 0.000 1.150 121 S HN 0.971 nan 8.310 nan 0.000 0.521 122 A N 0.164 122.983 122.820 -0.002 0.000 2.121 122 A HA 0.079 4.399 4.320 -0.000 0.000 0.218 122 A C 1.153 178.749 177.584 0.020 0.000 1.154 122 A CA 1.643 53.686 52.037 0.010 0.000 0.679 122 A CB -1.002 18.005 19.000 0.011 0.000 0.795 122 A HN 0.854 nan 8.150 nan 0.000 0.458 123 D N -1.861 118.545 120.400 0.010 0.000 2.338 123 D HA 0.396 5.035 4.640 -0.000 0.000 0.208 123 D C 0.951 177.256 176.300 0.008 0.000 0.997 123 D CA 1.288 55.294 54.000 0.009 0.000 0.880 123 D CB 0.479 41.278 40.800 -0.001 0.000 0.980 123 D HN 0.498 nan 8.370 nan 0.000 0.509 124 G N -0.728 108.073 108.800 0.001 0.000 2.349 124 G HA2 0.460 4.420 3.960 -0.000 0.000 0.294 124 G HA3 0.460 4.420 3.960 -0.000 0.000 0.294 124 G C -1.963 172.926 174.900 -0.018 0.000 1.380 124 G CA -0.959 44.135 45.100 -0.010 0.000 0.811 124 G HN 0.008 nan 8.290 nan 0.000 0.519 125 L N 0.043 121.242 121.223 -0.040 0.000 2.329 125 L HA 0.777 5.117 4.340 -0.000 0.000 0.279 125 L C 0.233 177.122 176.870 0.031 0.000 1.014 125 L CA -0.814 54.012 54.840 -0.024 0.000 0.814 125 L CB 2.095 44.080 42.059 -0.124 0.000 1.257 125 L HN 0.434 nan 8.230 nan 0.000 0.424 126 R N 1.751 122.307 120.500 0.094 0.000 2.686 126 R HA 0.725 5.065 4.340 -0.000 0.000 0.283 126 R C -1.493 174.919 176.300 0.185 0.000 0.978 126 R CA -0.777 55.388 56.100 0.108 0.000 0.897 126 R CB 2.899 33.230 30.300 0.053 0.000 1.192 126 R HN 0.299 nan 8.270 nan 0.000 0.457 127 V N 3.181 123.178 119.914 0.139 0.000 2.409 127 V HA 0.404 4.524 4.120 -0.000 0.000 0.291 127 V C -0.488 175.697 176.094 0.150 0.000 1.020 127 V CA -0.817 61.577 62.300 0.157 0.000 0.848 127 V CB 1.810 33.672 31.823 0.065 0.000 0.990 127 V HN 0.441 nan 8.190 nan 0.000 0.430 128 V N 3.300 123.343 119.914 0.215 0.000 2.417 128 V HA 0.337 4.457 4.120 -0.000 0.000 0.291 128 V C -0.096 176.096 176.094 0.163 0.000 1.024 128 V CA -0.622 61.780 62.300 0.170 0.000 0.861 128 V CB 1.952 33.887 31.823 0.187 0.000 0.985 128 V HN 0.958 nan 8.190 nan 0.000 0.436 129 D N 3.041 123.518 120.400 0.129 0.000 2.455 129 D HA 0.039 4.679 4.640 -0.000 0.000 0.241 129 D C 0.746 177.113 176.300 0.111 0.000 1.138 129 D CA 0.258 54.332 54.000 0.123 0.000 0.877 129 D CB 1.112 41.974 40.800 0.103 0.000 1.187 129 D HN 0.533 nan 8.370 nan 0.000 0.451 130 D N 2.363 122.827 120.400 0.108 0.000 2.162 130 D HA -0.098 4.542 4.640 -0.000 0.000 0.203 130 D C 1.588 177.931 176.300 0.072 0.000 0.967 130 D CA 0.822 54.876 54.000 0.090 0.000 0.840 130 D CB 0.098 40.948 40.800 0.083 0.000 0.972 130 D HN 0.445 nan 8.370 nan 0.000 0.482 131 K N 0.014 120.455 120.400 0.069 0.000 2.001 131 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 131 K C 1.700 178.330 176.600 0.051 0.000 1.048 131 K CA 1.781 58.101 56.287 0.055 0.000 0.932 131 K CB 0.048 32.580 32.500 0.053 0.000 0.715 131 K HN 0.213 nan 8.250 nan 0.000 0.437 132 T N -2.165 112.422 114.554 0.055 0.000 3.040 132 T HA 0.195 4.545 4.350 -0.000 0.000 0.250 132 T C 0.363 175.091 174.700 0.046 0.000 1.058 132 T CA -0.295 61.833 62.100 0.047 0.000 0.988 132 T CB 0.343 69.240 68.868 0.047 0.000 0.993 132 T HN 0.121 nan 8.240 nan 0.000 0.519 133 K N 1.142 121.577 120.400 0.057 0.000 3.130 133 K HA -0.120 4.199 4.320 -0.000 0.000 0.282 133 K C -1.023 175.604 176.600 0.045 0.000 1.145 133 K CA 0.824 57.145 56.287 0.056 0.000 0.831 133 K CB -1.894 30.631 32.500 0.043 0.000 1.226 133 K HN 0.550 nan 8.250 nan 0.000 0.478 134 D N 0.846 121.277 120.400 0.051 0.000 2.350 134 D HA 0.112 4.752 4.640 -0.000 0.000 0.249 134 D C 0.437 176.768 176.300 0.052 0.000 1.119 134 D CA -0.443 53.584 54.000 0.045 0.000 0.886 134 D CB 0.715 41.545 40.800 0.051 0.000 1.195 134 D HN 0.004 nan 8.370 nan 0.000 0.437 135 L N 3.326 124.569 121.223 0.034 0.000 2.485 135 L HA 0.060 4.399 4.340 -0.000 0.000 0.279 135 L C 0.601 177.502 176.870 0.050 0.000 1.124 135 L CA 0.319 55.179 54.840 0.032 0.000 0.888 135 L CB -0.044 42.017 42.059 0.003 0.000 1.217 135 L HN 0.442 nan 8.230 nan 0.000 0.464 136 L N 4.645 125.909 121.223 0.067 0.000 2.168 136 L HA 0.175 4.514 4.340 -0.000 0.000 0.203 136 L C 0.076 176.986 176.870 0.068 0.000 1.078 136 L CA 0.298 55.189 54.840 0.084 0.000 0.780 136 L CB 0.013 42.136 42.059 0.108 0.000 0.939 136 L HN 0.390 nan 8.230 nan 0.000 0.451 137 V N -0.424 119.512 119.914 0.036 0.000 2.686 137 V HA 0.285 4.405 4.120 -0.000 0.000 0.306 137 V C -1.536 174.577 176.094 0.033 0.000 1.065 137 V CA -0.636 61.683 62.300 0.031 0.000 0.894 137 V CB 2.243 34.057 31.823 -0.015 0.000 1.004 137 V HN -0.006 nan 8.190 nan 0.000 0.424 138 D N 3.438 123.854 120.400 0.026 0.000 2.404 138 D HA 0.363 5.003 4.640 -0.000 0.000 0.267 138 D C -0.444 175.863 176.300 0.012 0.000 1.194 138 D CA -0.298 53.710 54.000 0.014 0.000 0.910 138 D CB 1.328 42.130 40.800 0.003 0.000 1.090 138 D HN 0.511 nan 8.370 nan 0.000 0.511 139 Q N 1.758 121.564 119.800 0.010 0.000 2.314 139 Q HA 0.386 4.726 4.340 -0.000 0.000 0.259 139 Q C -0.596 175.396 176.000 -0.012 0.000 0.951 139 Q CA -0.536 55.270 55.803 0.005 0.000 0.909 139 Q CB 1.348 30.094 28.738 0.015 0.000 1.236 139 Q HN 0.237 nan 8.270 nan 0.000 0.444 140 T N 3.814 118.370 114.554 0.004 0.000 2.884 140 T HA 0.132 4.482 4.350 -0.000 0.000 0.298 140 T C 1.071 175.778 174.700 0.013 0.000 0.998 140 T CA -0.326 61.778 62.100 0.006 0.000 1.124 140 T CB 0.270 69.145 68.868 0.012 0.000 0.931 140 T HN 0.735 nan 8.240 nan 0.000 0.531 141 I N 3.707 124.290 120.570 0.022 0.000 2.614 141 I HA -0.035 4.135 4.170 -0.000 0.000 0.258 141 I C 2.137 178.287 176.117 0.055 0.000 1.189 141 I CA 1.440 62.777 61.300 0.062 0.000 1.462 141 I CB -0.181 37.872 38.000 0.089 0.000 1.092 141 I HN 0.885 nan 8.210 nan 0.000 0.442 142 E N -0.463 119.755 120.200 0.031 0.000 2.285 142 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 142 E C 1.463 178.074 176.600 0.018 0.000 0.997 142 E CA 0.658 57.067 56.400 0.015 0.000 0.845 142 E CB -0.241 29.467 29.700 0.014 0.000 0.782 142 E HN 0.353 nan 8.360 nan 0.000 0.491 143 K N 1.150 121.574 120.400 0.039 0.000 2.440 143 K HA 0.210 4.530 4.320 -0.000 0.000 0.206 143 K C -0.682 175.989 176.600 0.118 0.000 1.025 143 K CA -0.161 56.167 56.287 0.069 0.000 1.135 143 K CB 1.396 33.931 32.500 0.058 0.000 0.856 143 K HN -0.044 nan 8.250 nan 0.000 0.502 144 V N 1.504 121.472 119.914 0.090 0.000 2.406 144 V HA 0.000 4.120 4.120 -0.000 0.000 0.272 144 V C 1.312 177.433 176.094 0.046 0.000 1.043 144 V CA 0.102 62.488 62.300 0.144 0.000 0.915 144 V CB 1.354 33.267 31.823 0.150 0.000 0.988 144 V HN 0.240 nan 8.190 nan 0.000 0.466 145 S N 5.245 121.048 115.700 0.172 0.000 2.356 145 S HA 0.134 4.604 4.470 -0.000 0.000 0.219 145 S C 0.209 174.871 174.600 0.103 0.000 1.036 145 S CA 0.676 58.943 58.200 0.112 0.000 0.965 145 S CB 0.101 63.405 63.200 0.174 0.000 0.864 145 S HN 0.620 nan 8.310 nan 0.000 0.471 146 F N 0.609 120.607 119.950 0.080 0.000 2.678 146 F HA 0.556 5.083 4.527 -0.001 0.000 0.308 146 F C -1.141 174.862 175.800 0.337 0.000 1.118 146 F CA -0.875 57.218 58.000 0.155 0.000 0.959 146 F CB 1.350 40.370 39.000 0.034 0.000 1.305 146 F HN 0.448 nan 8.300 nan 0.000 0.443 147 C N 2.717 121.728 119.300 -0.481 0.000 3.241 147 C HA 1.062 5.521 4.460 -0.000 0.000 0.312 147 C C -1.035 173.598 174.990 -0.596 0.000 1.350 147 C CA -0.124 58.740 59.018 -0.258 0.000 1.415 147 C CB 1.005 28.832 27.740 0.145 0.000 1.770 147 C HN 1.855 nan 8.230 nan 0.000 0.466 148 A N 1.679 124.422 122.820 -0.129 0.000 2.590 148 A HA 0.912 5.232 4.320 -0.000 0.000 0.294 148 A C -3.278 174.411 177.584 0.175 0.000 1.046 148 A CA -0.707 51.340 52.037 0.018 0.000 0.684 148 A CB 0.495 19.569 19.000 0.123 0.000 1.279 148 A HN 0.825 nan 8.150 nan 0.000 0.415 149 P HA 0.437 nan 4.420 nan 0.000 0.312 149 P C -1.205 176.178 177.300 0.139 0.000 1.308 149 P CA 0.031 63.245 63.100 0.190 0.000 0.743 149 P CB 0.750 32.535 31.700 0.142 0.000 1.364 150 D N -0.992 119.478 120.400 0.116 0.000 2.593 150 D HA 0.145 4.785 4.640 -0.000 0.000 0.251 150 D C 1.012 177.361 176.300 0.081 0.000 1.140 150 D CA -0.583 53.474 54.000 0.094 0.000 0.855 150 D CB 1.642 42.490 40.800 0.080 0.000 1.267 150 D HN 0.224 nan 8.370 nan 0.000 0.532 151 R N 3.228 123.776 120.500 0.079 0.000 2.117 151 R HA -0.222 4.118 4.340 -0.000 0.000 0.243 151 R C 0.886 177.218 176.300 0.053 0.000 1.143 151 R CA 2.535 58.675 56.100 0.067 0.000 0.968 151 R CB 0.117 30.457 30.300 0.066 0.000 0.863 151 R HN 0.429 nan 8.270 nan 0.000 0.444 152 N N -1.496 117.233 118.700 0.049 0.000 2.227 152 N HA 0.056 4.796 4.740 -0.000 0.000 0.196 152 N C -0.462 175.070 175.510 0.037 0.000 1.142 152 N CA -0.028 53.044 53.050 0.038 0.000 0.887 152 N CB 0.641 39.147 38.487 0.031 0.000 1.022 152 N HN 0.025 nan 8.380 nan 0.000 0.500 153 L N 2.530 123.780 121.223 0.044 0.000 2.356 153 L HA 0.264 4.603 4.340 -0.000 0.000 0.264 153 L C -0.027 176.876 176.870 0.055 0.000 1.029 153 L CA -0.138 54.728 54.840 0.045 0.000 0.897 153 L CB 1.209 43.294 42.059 0.043 0.000 1.256 153 L HN 0.163 nan 8.230 nan 0.000 0.444 154 D N 1.091 121.521 120.400 0.049 0.000 2.218 154 D HA -0.208 4.431 4.640 -0.000 0.000 0.204 154 D C 1.202 177.533 176.300 0.051 0.000 0.976 154 D CA 1.289 55.320 54.000 0.051 0.000 0.853 154 D CB 0.280 41.106 40.800 0.043 0.000 0.939 154 D HN 0.328 nan 8.370 nan 0.000 0.481 155 K N -0.180 120.251 120.400 0.051 0.000 2.444 155 K HA 0.311 4.631 4.320 -0.000 0.000 0.193 155 K C 0.387 177.040 176.600 0.088 0.000 1.024 155 K CA 0.111 56.429 56.287 0.052 0.000 1.077 155 K CB 0.442 32.971 32.500 0.048 0.000 0.833 155 K HN 0.174 nan 8.250 nan 0.000 0.517 156 A N 1.388 124.269 122.820 0.103 0.000 2.363 156 A HA 0.404 4.724 4.320 -0.000 0.000 0.270 156 A C -0.790 176.931 177.584 0.228 0.000 1.121 156 A CA -0.133 51.991 52.037 0.144 0.000 0.800 156 A CB 0.038 19.095 19.000 0.096 0.000 1.052 156 A HN 0.239 nan 8.150 nan 0.000 0.493 157 F N 2.035 122.057 119.950 0.120 0.000 2.591 157 F HA 0.655 5.181 4.527 -0.001 0.000 0.309 157 F C -0.241 175.731 175.800 0.287 0.000 1.098 157 F CA -0.239 57.843 58.000 0.136 0.000 0.937 157 F CB 2.015 41.040 39.000 0.040 0.000 1.250 157 F HN 0.693 nan 8.300 nan 0.000 0.447 158 S N 3.650 118.890 115.700 -0.766 0.000 2.607 158 S HA 0.802 5.272 4.470 -0.000 0.000 0.273 158 S C -1.661 172.597 174.600 -0.569 0.000 1.148 158 S CA -0.813 57.061 58.200 -0.544 0.000 0.833 158 S CB 2.113 65.194 63.200 -0.198 0.000 1.130 158 S HN 1.025 nan 8.310 nan 0.000 0.470 159 Y N -0.660 119.515 120.300 -0.208 0.000 2.544 159 Y HA 0.803 5.353 4.550 0.001 0.000 0.342 159 Y C -1.477 174.535 175.900 0.186 0.000 1.062 159 Y CA -1.554 56.551 58.100 0.008 0.000 1.023 159 Y CB 0.688 39.195 38.460 0.077 0.000 1.308 159 Y HN 0.602 nan 8.280 nan 0.000 0.457 160 I N 3.604 124.424 120.570 0.417 0.000 2.566 160 I HA 0.584 4.754 4.170 -0.000 0.000 0.303 160 I C 0.166 176.580 176.117 0.496 0.000 0.983 160 I CA -0.656 60.861 61.300 0.361 0.000 1.235 160 I CB 1.215 39.373 38.000 0.263 0.000 1.386 160 I HN 1.022 nan 8.210 nan 0.000 0.494 161 C N 3.512 123.101 119.300 0.482 0.000 3.239 161 C HA 0.703 5.163 4.460 -0.000 0.000 0.329 161 C C -0.442 174.800 174.990 0.419 0.000 1.252 161 C CA -1.117 58.175 59.018 0.456 0.000 1.323 161 C CB 1.893 29.884 27.740 0.418 0.000 1.663 161 C HN 0.865 nan 8.230 nan 0.000 0.487 162 R N 1.432 122.099 120.500 0.279 0.000 2.297 162 R HA 0.600 4.940 4.340 -0.000 0.000 0.308 162 R C -0.851 175.413 176.300 -0.059 0.000 1.029 162 R CA 0.145 56.192 56.100 -0.087 0.000 0.929 162 R CB 0.510 30.623 30.300 -0.310 0.000 1.046 162 R HN 0.898 nan 8.270 nan 0.000 0.461 163 D N 2.661 122.990 120.400 -0.118 0.000 2.453 163 D HA 0.263 4.903 4.640 -0.000 0.000 0.238 163 D C 0.666 176.889 176.300 -0.127 0.000 1.088 163 D CA -0.349 53.605 54.000 -0.076 0.000 0.854 163 D CB 1.515 42.293 40.800 -0.036 0.000 1.076 163 D HN 0.712 nan 8.370 nan 0.000 0.533 164 G N 2.284 111.021 108.800 -0.105 0.000 2.534 164 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.217 164 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.217 164 G C 1.319 176.171 174.900 -0.080 0.000 1.128 164 G CA 1.306 46.342 45.100 -0.108 0.000 0.784 164 G HN 0.575 nan 8.290 nan 0.000 0.542 165 T N -2.585 111.933 114.554 -0.061 0.000 2.809 165 T HA -0.061 4.289 4.350 -0.000 0.000 0.260 165 T C 2.253 176.923 174.700 -0.050 0.000 1.039 165 T CA 1.769 63.842 62.100 -0.046 0.000 1.141 165 T CB -0.496 68.353 68.868 -0.032 0.000 0.869 165 T HN 0.076 nan 8.240 nan 0.000 0.437 166 T N 0.454 114.974 114.554 -0.056 0.000 3.088 166 T HA 0.126 4.476 4.350 -0.000 0.000 0.259 166 T C 0.492 175.147 174.700 -0.074 0.000 1.122 166 T CA -0.072 61.996 62.100 -0.053 0.000 1.095 166 T CB -0.655 68.185 68.868 -0.046 0.000 0.930 166 T HN 0.483 nan 8.240 nan 0.000 0.508 167 R N 0.214 120.648 120.500 -0.110 0.000 3.209 167 R HA -0.152 4.188 4.340 -0.000 0.000 0.252 167 R C -0.079 176.112 176.300 -0.181 0.000 0.958 167 R CA 0.652 56.661 56.100 -0.152 0.000 0.651 167 R CB -2.030 28.208 30.300 -0.103 0.000 1.142 167 R HN 0.565 nan 8.270 nan 0.000 0.441 168 R N 0.121 120.480 120.500 -0.235 0.000 2.692 168 R HA 0.499 4.839 4.340 -0.000 0.000 0.269 168 R C -1.681 174.464 176.300 -0.257 0.000 1.030 168 R CA -0.500 55.475 56.100 -0.208 0.000 0.882 168 R CB 0.523 30.790 30.300 -0.054 0.000 1.250 168 R HN 0.274 nan 8.270 nan 0.000 0.465 169 W N 1.833 123.150 121.300 0.027 0.000 2.316 169 W HA 0.694 5.353 4.660 -0.001 0.000 0.311 169 W C 0.067 176.611 176.519 0.042 0.000 1.217 169 W CA -0.530 56.839 57.345 0.040 0.000 1.199 169 W CB 1.287 30.763 29.460 0.026 0.000 1.202 169 W HN 0.331 nan 8.180 nan 0.000 0.528 170 I N 4.275 125.027 120.570 0.303 0.000 2.439 170 I HA 0.140 4.310 4.170 -0.000 0.000 0.285 170 I C -0.101 176.131 176.117 0.193 0.000 1.021 170 I CA -1.157 60.256 61.300 0.189 0.000 1.091 170 I CB 0.805 38.896 38.000 0.151 0.000 1.242 170 I HN 0.397 nan 8.210 nan 0.000 0.439 171 C N 6.738 126.068 119.300 0.051 0.000 2.534 171 C HA 0.421 4.881 4.460 -0.000 0.000 0.385 171 C C 0.109 174.953 174.990 -0.243 0.000 1.264 171 C CA 0.025 59.022 59.018 -0.035 0.000 2.342 171 C CB 0.090 27.796 27.740 -0.057 0.000 2.564 171 C HN 0.683 nan 8.230 nan 0.000 0.603 172 H N 2.967 121.803 119.070 -0.389 0.000 3.092 172 H HA 0.290 4.846 4.556 0.000 0.000 0.308 172 H C -0.566 174.443 175.328 -0.532 0.000 1.047 172 H CA -0.360 55.413 56.048 -0.459 0.000 1.466 172 H CB 0.946 30.268 29.762 -0.734 0.000 1.597 172 H HN 0.660 nan 8.280 nan 0.000 0.512 173 C N 3.744 122.788 119.300 -0.425 0.000 2.398 173 C HA 0.572 5.032 4.460 -0.000 0.000 0.364 173 C C 0.118 174.784 174.990 -0.541 0.000 1.219 173 C CA -0.424 58.383 59.018 -0.352 0.000 2.312 173 C CB -0.461 27.138 27.740 -0.235 0.000 2.428 173 C HN 0.562 nan 8.230 nan 0.000 0.564 174 F N 0.744 120.763 119.950 0.116 0.000 2.613 174 F HA 0.669 5.196 4.527 -0.000 0.000 0.314 174 F C -0.281 175.601 175.800 0.137 0.000 1.075 174 F CA -0.878 57.244 58.000 0.203 0.000 0.945 174 F CB 0.983 40.177 39.000 0.323 0.000 1.310 174 F HN 0.170 nan 8.300 nan 0.000 0.467 175 L N 2.344 123.753 121.223 0.309 0.000 2.342 175 L HA 0.670 5.010 4.340 -0.000 0.000 0.276 175 L C -0.177 176.798 176.870 0.176 0.000 0.997 175 L CA -0.938 54.018 54.840 0.193 0.000 0.838 175 L CB 1.548 43.677 42.059 0.116 0.000 1.224 175 L HN 0.806 nan 8.230 nan 0.000 0.416 176 A N 3.660 126.555 122.820 0.124 0.000 2.462 176 A HA 0.381 4.701 4.320 -0.000 0.000 0.243 176 A C 0.878 178.494 177.584 0.053 0.000 1.076 176 A CA -0.068 52.004 52.037 0.057 0.000 0.773 176 A CB 0.522 19.500 19.000 -0.036 0.000 1.010 176 A HN 0.873 nan 8.150 nan 0.000 0.493 177 L N 1.770 123.023 121.223 0.049 0.000 2.200 177 L HA 0.073 4.412 4.340 -0.000 0.000 0.200 177 L C 2.792 179.680 176.870 0.031 0.000 1.072 177 L CA 1.419 56.285 54.840 0.044 0.000 0.787 177 L CB -0.363 41.724 42.059 0.047 0.000 0.957 177 L HN 0.811 nan 8.230 nan 0.000 0.459 178 K N -0.327 120.090 120.400 0.028 0.000 2.360 178 K HA 0.175 4.494 4.320 -0.000 0.000 0.196 178 K C -0.018 176.597 176.600 0.024 0.000 1.049 178 K CA 0.434 56.736 56.287 0.026 0.000 1.049 178 K CB -0.147 32.367 32.500 0.025 0.000 0.881 178 K HN 0.311 nan 8.250 nan 0.000 0.542 179 D N -0.963 119.440 120.400 0.005 0.000 2.497 179 D HA 0.395 5.035 4.640 -0.000 0.000 0.243 179 D C -0.279 175.989 176.300 -0.053 0.000 1.039 179 D CA -0.285 53.696 54.000 -0.030 0.000 1.052 179 D CB 1.789 42.525 40.800 -0.107 0.000 1.344 179 D HN 0.231 nan 8.370 nan 0.000 0.553 180 S N -1.111 114.553 115.700 -0.060 0.000 2.610 180 S HA 0.445 4.914 4.470 -0.000 0.000 0.273 180 S C 1.459 175.983 174.600 -0.127 0.000 1.274 180 S CA -0.407 57.770 58.200 -0.038 0.000 1.023 180 S CB 1.389 64.616 63.200 0.044 0.000 0.962 180 S HN 0.599 nan 8.310 nan 0.000 0.523 181 G N 1.630 110.403 108.800 -0.045 0.000 2.469 181 G HA2 -0.270 3.689 3.960 -0.000 0.000 0.220 181 G HA3 -0.270 3.689 3.960 -0.000 0.000 0.220 181 G C 1.393 176.228 174.900 -0.108 0.000 1.136 181 G CA 0.985 46.073 45.100 -0.021 0.000 0.759 181 G HN 0.935 nan 8.290 nan 0.000 0.562 182 E N 0.926 121.088 120.200 -0.062 0.000 2.152 182 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 182 E C 2.334 178.691 176.600 -0.405 0.000 0.983 182 E CA 0.884 57.248 56.400 -0.061 0.000 0.818 182 E CB -0.463 29.328 29.700 0.153 0.000 0.758 182 E HN 0.515 nan 8.360 nan 0.000 0.467 183 R N 0.421 120.528 120.500 -0.655 0.000 2.091 183 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 183 R C 2.308 177.898 176.300 -1.183 0.000 1.136 183 R CA 1.241 56.497 56.100 -1.406 0.000 0.959 183 R CB -0.160 29.516 30.300 -1.040 0.000 0.856 183 R HN 0.130 nan 8.270 nan 0.000 0.437 184 L N 0.203 120.739 121.223 -1.145 0.000 2.027 184 L HA -0.103 4.237 4.340 -0.000 0.000 0.206 184 L C 2.571 178.727 176.870 -1.190 0.000 1.074 184 L CA 1.951 55.920 54.840 -1.450 0.000 0.745 184 L CB -1.101 39.999 42.059 -1.599 0.000 0.898 184 L HN 0.175 nan 8.230 nan 0.000 0.433 185 S N -1.569 113.587 115.700 -0.907 0.000 2.370 185 S HA -0.287 4.183 4.470 -0.000 0.000 0.226 185 S C 2.218 176.611 174.600 -0.345 0.000 1.033 185 S CA 1.353 59.305 58.200 -0.412 0.000 1.011 185 S CB -0.447 62.738 63.200 -0.026 0.000 0.852 185 S HN 0.605 nan 8.310 nan 0.000 0.457 186 H N 0.904 119.714 119.070 -0.434 0.000 2.352 186 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 186 H C 2.208 177.344 175.328 -0.320 0.000 1.097 186 H CA 1.736 57.598 56.048 -0.310 0.000 1.311 186 H CB -0.588 28.968 29.762 -0.344 0.000 1.377 186 H HN 0.497 nan 8.280 nan 0.000 0.504 187 A N 0.541 123.128 122.820 -0.387 0.000 1.908 187 A HA -0.113 4.206 4.320 -0.000 0.000 0.218 187 A C 2.841 180.202 177.584 -0.371 0.000 1.181 187 A CA 1.783 53.640 52.037 -0.300 0.000 0.627 187 A CB -0.883 18.040 19.000 -0.129 0.000 0.818 187 A HN 0.322 nan 8.150 nan 0.000 0.445 188 V N -0.185 119.442 119.914 -0.479 0.000 2.667 188 V HA -0.101 4.019 4.120 -0.000 0.000 0.252 188 V C 2.711 178.255 176.094 -0.917 0.000 1.065 188 V CA 1.555 63.505 62.300 -0.584 0.000 1.083 188 V CB -1.237 30.294 31.823 -0.487 0.000 0.692 188 V HN 0.616 nan 8.190 nan 0.000 0.468 189 G N -1.035 107.337 108.800 -0.713 0.000 2.408 189 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 189 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 189 G C 1.703 176.416 174.900 -0.311 0.000 1.150 189 G CA 1.259 46.046 45.100 -0.522 0.000 0.776 189 G HN 0.534 nan 8.290 nan 0.000 0.542 190 C N 0.877 119.963 119.300 -0.357 0.000 2.425 190 C HA 0.163 4.623 4.460 -0.000 0.000 0.277 190 C C 3.507 178.423 174.990 -0.124 0.000 1.280 190 C CA 0.747 59.631 59.018 -0.223 0.000 1.744 190 C CB -0.942 26.653 27.740 -0.241 0.000 1.989 190 C HN 0.577 nan 8.230 nan 0.000 0.491 191 A N 0.667 123.383 122.820 -0.173 0.000 1.865 191 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 191 A C 1.856 179.494 177.584 0.090 0.000 1.191 191 A CA 1.654 53.650 52.037 -0.069 0.000 0.623 191 A CB -0.855 18.073 19.000 -0.120 0.000 0.826 191 A HN 0.438 nan 8.150 nan 0.000 0.444 192 F N 0.295 120.218 119.950 -0.044 0.000 2.115 192 F HA -0.226 4.300 4.527 -0.000 0.000 0.300 192 F C 2.871 178.666 175.800 -0.007 0.000 1.092 192 F CA 0.576 58.564 58.000 -0.021 0.000 1.245 192 F CB -1.432 37.557 39.000 -0.018 0.000 0.995 192 F HN 0.304 nan 8.300 nan 0.000 0.481 193 A N 0.011 122.940 122.820 0.181 0.000 1.855 193 A HA -0.006 4.314 4.320 -0.000 0.000 0.215 193 A C 2.508 180.139 177.584 0.078 0.000 1.191 193 A CA 2.071 54.174 52.037 0.109 0.000 0.613 193 A CB -1.347 17.696 19.000 0.072 0.000 0.829 193 A HN 0.295 nan 8.150 nan 0.000 0.442 194 A N -1.008 121.845 122.820 0.055 0.000 1.908 194 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 194 A C 2.426 180.038 177.584 0.046 0.000 1.181 194 A CA 1.880 53.940 52.037 0.039 0.000 0.627 194 A CB -1.486 17.526 19.000 0.020 0.000 0.818 194 A HN 0.827 nan 8.150 nan 0.000 0.445 195 C N -0.852 118.487 119.300 0.065 0.000 2.418 195 C HA -0.099 4.361 4.460 -0.000 0.000 0.280 195 C C 2.503 177.522 174.990 0.047 0.000 1.223 195 C CA 1.387 60.440 59.018 0.059 0.000 1.736 195 C CB -1.422 26.368 27.740 0.084 0.000 2.056 195 C HN 0.653 nan 8.230 nan 0.000 0.459 196 L N 1.450 122.706 121.223 0.055 0.000 2.081 196 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 196 L C 2.306 179.197 176.870 0.036 0.000 1.080 196 L CA 2.406 57.271 54.840 0.041 0.000 0.754 196 L CB -1.075 41.013 42.059 0.049 0.000 0.893 196 L HN 0.491 nan 8.230 nan 0.000 0.433 197 E N -0.950 119.274 120.200 0.040 0.000 2.107 197 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 197 E C 2.277 178.892 176.600 0.024 0.000 0.982 197 E CA 1.006 57.425 56.400 0.032 0.000 0.809 197 E CB -0.035 29.687 29.700 0.036 0.000 0.756 197 E HN 0.483 nan 8.360 nan 0.000 0.459 198 R N 0.354 120.869 120.500 0.024 0.000 2.119 198 R HA 0.036 4.376 4.340 -0.000 0.000 0.222 198 R C 1.998 178.307 176.300 0.016 0.000 1.088 198 R CA 0.573 56.684 56.100 0.018 0.000 0.984 198 R CB 0.151 30.462 30.300 0.017 0.000 0.884 198 R HN -0.080 nan 8.270 nan 0.000 0.447 199 K N 0.556 120.966 120.400 0.018 0.000 2.211 199 K HA -0.160 4.159 4.320 -0.000 0.000 0.203 199 K C 1.974 178.582 176.600 0.013 0.000 1.050 199 K CA 1.078 57.373 56.287 0.014 0.000 0.945 199 K CB 0.087 32.596 32.500 0.015 0.000 0.732 199 K HN 0.077 nan 8.250 nan 0.000 0.451 200 Q N 1.342 121.150 119.800 0.014 0.000 2.137 200 Q HA -0.020 4.320 4.340 -0.000 0.000 0.198 200 Q C 1.842 177.848 176.000 0.010 0.000 0.960 200 Q CA 1.336 57.146 55.803 0.012 0.000 0.847 200 Q CB 0.089 28.835 28.738 0.014 0.000 0.915 200 Q HN 0.163 nan 8.270 nan 0.000 0.448 201 R N -0.243 120.263 120.500 0.010 0.000 2.073 201 R HA 0.049 4.389 4.340 -0.000 0.000 0.229 201 R C 1.551 177.855 176.300 0.007 0.000 1.120 201 R CA 1.079 57.183 56.100 0.008 0.000 0.967 201 R CB -0.446 29.860 30.300 0.009 0.000 0.862 201 R HN 0.181 nan 8.270 nan 0.000 0.436 202 R N 0.000 120.504 120.500 0.007 0.000 2.786 202 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 202 R CA 0.000 56.103 56.100 0.006 0.000 0.921 202 R CB 0.000 30.304 30.300 0.006 0.000 0.687 202 R HN 0.000 nan 8.270 nan 0.000 0.535