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 1o8u_1_C DATA FIRST_RESID 6 DATA SEQUENCE TPFQEYSQKY ENIRLERDGG VLLVTVHTEG KSLVWTSTAH DELAYCFHDI DATA SEQUENCE ACDRENKVVI LTGTGPSFCN EIDFTSFNLG TPHDWDEIIF EGQRLLNNLL DATA SEQUENCE SIEVPVIAAV NGPVTNHPEI PVMSDIVLAA ESATFQDGPH FPSGIVPGDG DATA SEQUENCE AHVVWPHVLG SNRGRYFLLT GQELDARTAL DYGAVNEVLS EQELLPRAWE DATA SEQUENCE LARGIAEKPL LARRYARKVL TRQLRRVMEA DLSLGLAHEA LAAIDLG 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.871 174.700 0.285 0.000 1.109 6 T CA 0.000 62.211 62.100 0.185 0.000 1.349 6 T CB 0.000 68.985 68.868 0.195 0.000 0.612 7 P HA 0.383 nan 4.420 nan 0.000 0.276 7 P C 0.778 178.235 177.300 0.262 0.000 1.261 7 P CA -0.753 62.505 63.100 0.262 0.000 0.800 7 P CB 0.924 32.715 31.700 0.153 0.000 1.066 8 F N 0.816 120.754 119.950 -0.020 0.000 2.161 8 F HA -0.245 4.280 4.527 -0.004 0.000 0.300 8 F C 2.487 178.041 175.800 -0.410 0.000 1.089 8 F CA 2.452 60.162 58.000 -0.484 0.000 1.282 8 F CB -0.755 38.085 39.000 -0.266 0.000 1.010 8 F HN 0.305 nan 8.300 nan 0.000 0.485 9 Q N -0.235 119.467 119.800 -0.164 0.000 2.297 9 Q HA 0.009 4.348 4.340 -0.001 0.000 0.204 9 Q C 2.026 177.893 176.000 -0.223 0.000 0.962 9 Q CA 1.206 56.881 55.803 -0.213 0.000 0.879 9 Q CB -1.807 26.908 28.738 -0.039 0.000 0.947 9 Q HN 0.716 nan 8.270 nan 0.000 0.462 10 E N 1.580 121.695 120.200 -0.143 0.000 2.014 10 E HA -0.092 4.257 4.350 -0.001 0.000 0.190 10 E C 1.743 178.273 176.600 -0.116 0.000 0.980 10 E CA 1.122 57.475 56.400 -0.078 0.000 0.807 10 E CB -1.192 28.527 29.700 0.032 0.000 0.770 10 E HN 1.044 nan 8.360 nan 0.000 0.451 11 Y N 1.121 121.349 120.300 -0.120 0.000 2.561 11 Y HA 0.101 4.652 4.550 0.001 0.000 0.291 11 Y C 2.398 178.198 175.900 -0.168 0.000 1.141 11 Y CA 1.222 59.257 58.100 -0.108 0.000 1.303 11 Y CB -0.496 38.014 38.460 0.083 0.000 1.015 11 Y HN 0.183 nan 8.280 nan 0.000 0.547 12 S N -0.391 114.843 115.700 -0.777 0.000 2.442 12 S HA -0.166 4.304 4.470 -0.001 0.000 0.236 12 S C 1.329 175.756 174.600 -0.288 0.000 1.007 12 S CA 1.021 58.767 58.200 -0.757 0.000 0.965 12 S CB -0.305 62.025 63.200 -1.451 0.000 0.773 12 S HN 0.614 nan 8.310 nan 0.000 0.504 13 Q N 0.022 119.676 119.800 -0.243 0.000 2.179 13 Q HA 0.339 4.678 4.340 -0.001 0.000 0.213 13 Q C 1.162 177.064 176.000 -0.164 0.000 0.833 13 Q CA -0.026 55.688 55.803 -0.148 0.000 0.990 13 Q CB 0.269 28.923 28.738 -0.140 0.000 1.132 13 Q HN 0.600 nan 8.270 nan 0.000 0.493 14 K N 0.094 120.329 120.400 -0.276 0.000 2.365 14 K HA 0.039 4.358 4.320 -0.001 0.000 0.197 14 K C -0.464 175.778 176.600 -0.597 0.000 1.042 14 K CA 0.499 56.475 56.287 -0.519 0.000 0.987 14 K CB 0.485 32.496 32.500 -0.815 0.000 0.779 14 K HN 0.066 nan 8.250 nan 0.000 0.484 15 Y N 1.077 121.367 120.300 -0.017 0.000 2.328 15 Y HA 0.094 4.643 4.550 -0.001 0.000 0.333 15 Y C 0.878 176.758 175.900 -0.034 0.000 0.958 15 Y CA -0.815 57.266 58.100 -0.031 0.000 1.167 15 Y CB 1.586 40.039 38.460 -0.011 0.000 1.151 15 Y HN 0.099 nan 8.280 nan 0.000 0.470 16 E N 0.402 120.632 120.200 0.050 0.000 2.268 16 E HA -0.156 4.193 4.350 -0.001 0.000 0.195 16 E C -0.085 176.429 176.600 -0.144 0.000 0.995 16 E CA 1.472 57.861 56.400 -0.019 0.000 0.836 16 E CB -0.082 29.581 29.700 -0.062 0.000 0.763 16 E HN 0.752 nan 8.360 nan 0.000 0.491 17 N N 0.078 118.675 118.700 -0.171 0.000 2.187 17 N HA 0.282 5.021 4.740 -0.001 0.000 0.212 17 N C -0.833 174.556 175.510 -0.201 0.000 1.152 17 N CA -0.155 52.654 53.050 -0.401 0.000 0.872 17 N CB 0.979 39.300 38.487 -0.275 0.000 1.025 17 N HN 0.089 nan 8.380 nan 0.000 0.514 18 I N 0.955 121.557 120.570 0.053 0.000 2.476 18 I HA 0.259 4.428 4.170 -0.001 0.000 0.281 18 I C -0.445 175.825 176.117 0.256 0.000 1.040 18 I CA -0.792 60.599 61.300 0.152 0.000 1.094 18 I CB 1.606 39.615 38.000 0.015 0.000 1.219 18 I HN -0.043 nan 8.210 nan 0.000 0.450 19 R N 6.747 127.407 120.500 0.267 0.000 2.390 19 R HA 0.662 5.001 4.340 -0.001 0.000 0.291 19 R C -1.451 174.945 176.300 0.160 0.000 1.070 19 R CA -0.193 55.998 56.100 0.151 0.000 1.014 19 R CB 0.799 31.107 30.300 0.014 0.000 1.007 19 R HN 0.627 nan 8.270 nan 0.000 0.466 20 L N 4.250 125.574 121.223 0.167 0.000 2.376 20 L HA 0.448 4.787 4.340 -0.001 0.000 0.275 20 L C -0.904 176.158 176.870 0.321 0.000 0.987 20 L CA -0.551 54.439 54.840 0.250 0.000 0.828 20 L CB 2.136 44.349 42.059 0.257 0.000 1.249 20 L HN 0.720 nan 8.230 nan 0.000 0.409 21 E N 3.065 123.463 120.200 0.330 0.000 2.293 21 E HA 0.580 4.930 4.350 -0.001 0.000 0.270 21 E C -1.177 175.565 176.600 0.237 0.000 0.879 21 E CA -0.956 55.629 56.400 0.308 0.000 0.756 21 E CB 3.261 33.104 29.700 0.239 0.000 1.208 21 E HN 0.327 nan 8.360 nan 0.000 0.428 22 R N 2.255 122.817 120.500 0.103 0.000 2.561 22 R HA 0.329 4.668 4.340 -0.001 0.000 0.297 22 R C -1.707 174.617 176.300 0.040 0.000 0.969 22 R CA -0.433 55.651 56.100 -0.027 0.000 0.879 22 R CB 1.384 31.420 30.300 -0.440 0.000 1.178 22 R HN 0.641 nan 8.270 nan 0.000 0.445 23 D N 2.313 122.796 120.400 0.139 0.000 2.855 23 D HA 0.204 4.843 4.640 -0.001 0.000 0.241 23 D C 0.208 176.577 176.300 0.115 0.000 1.277 23 D CA 0.245 54.301 54.000 0.094 0.000 0.918 23 D CB 1.585 42.397 40.800 0.021 0.000 1.462 23 D HN 0.834 nan 8.370 nan 0.000 0.559 24 G N 2.614 111.437 108.800 0.039 0.000 2.321 24 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.287 24 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.287 24 G C 1.092 176.010 174.900 0.030 0.000 1.018 24 G CA 0.888 46.010 45.100 0.035 0.000 0.855 24 G HN 1.436 nan 8.290 nan 0.000 0.507 25 G N -3.095 105.704 108.800 -0.001 0.000 2.184 25 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.264 25 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.264 25 G C 0.507 175.403 174.900 -0.007 0.000 0.975 25 G CA 0.606 45.689 45.100 -0.029 0.000 0.642 25 G HN 1.670 nan 8.290 nan 0.000 0.536 26 V N 1.521 121.469 119.914 0.057 0.000 2.455 26 V HA 0.524 4.643 4.120 -0.001 0.000 0.273 26 V C 0.587 176.697 176.094 0.026 0.000 1.045 26 V CA -0.305 62.020 62.300 0.042 0.000 0.976 26 V CB 1.420 33.315 31.823 0.120 0.000 0.993 26 V HN 0.437 nan 8.190 nan 0.000 0.475 27 L N 6.815 128.022 121.223 -0.026 0.000 2.264 27 L HA 0.546 4.885 4.340 -0.001 0.000 0.289 27 L C -0.568 176.291 176.870 -0.019 0.000 1.044 27 L CA -0.162 54.689 54.840 0.018 0.000 0.807 27 L CB 1.266 43.366 42.059 0.069 0.000 1.192 27 L HN 0.621 nan 8.230 nan 0.000 0.425 28 L N 6.730 127.976 121.223 0.037 0.000 2.265 28 L HA 0.519 4.858 4.340 -0.001 0.000 0.289 28 L C -0.948 175.991 176.870 0.115 0.000 1.033 28 L CA -0.076 54.768 54.840 0.007 0.000 0.814 28 L CB 1.356 43.477 42.059 0.103 0.000 1.203 28 L HN 0.406 nan 8.230 nan 0.000 0.423 29 V N 4.544 124.519 119.914 0.101 0.000 2.333 29 V HA 0.448 4.567 4.120 -0.001 0.000 0.274 29 V C 0.112 176.274 176.094 0.113 0.000 1.028 29 V CA -0.353 62.031 62.300 0.139 0.000 0.851 29 V CB 1.136 33.060 31.823 0.169 0.000 1.000 29 V HN 0.832 nan 8.190 nan 0.000 0.456 30 T N 4.717 119.339 114.554 0.113 0.000 2.791 30 T HA 0.448 4.797 4.350 -0.001 0.000 0.288 30 T C -0.122 174.649 174.700 0.119 0.000 0.999 30 T CA -0.403 61.750 62.100 0.087 0.000 0.952 30 T CB 1.433 70.344 68.868 0.072 0.000 0.938 30 T HN 0.612 nan 8.240 nan 0.000 0.444 31 V N 2.769 122.701 119.914 0.030 0.000 2.546 31 V HA 0.841 4.960 4.120 -0.001 0.000 0.284 31 V C -0.392 175.746 176.094 0.073 0.000 1.050 31 V CA -0.505 61.801 62.300 0.011 0.000 0.981 31 V CB 0.227 31.986 31.823 -0.107 0.000 0.990 31 V HN 1.130 nan 8.190 nan 0.000 0.474 32 H N 0.605 119.644 119.070 -0.051 0.000 3.003 32 H HA 0.726 5.281 4.556 -0.001 0.000 0.327 32 H C -1.090 174.226 175.328 -0.020 0.000 1.353 32 H CA -0.613 55.416 56.048 -0.032 0.000 1.142 32 H CB 1.661 31.414 29.762 -0.015 0.000 1.864 32 H HN 0.538 nan 8.280 nan 0.000 0.529 33 T N 2.180 116.702 114.554 -0.055 0.000 2.892 33 T HA 0.232 4.581 4.350 -0.001 0.000 0.311 33 T C -0.566 174.165 174.700 0.052 0.000 1.033 33 T CA -0.608 61.428 62.100 -0.107 0.000 0.991 33 T CB 0.499 69.334 68.868 -0.055 0.000 0.981 33 T HN 0.812 nan 8.240 nan 0.000 0.457 34 E N 1.884 122.142 120.200 0.096 0.000 2.360 34 E HA -0.263 4.086 4.350 -0.001 0.000 0.238 34 E C 1.127 177.840 176.600 0.188 0.000 1.186 34 E CA 0.673 57.163 56.400 0.151 0.000 0.719 34 E CB -1.517 28.217 29.700 0.056 0.000 1.236 34 E HN 1.205 nan 8.360 nan 0.000 0.386 35 G N -1.969 107.053 108.800 0.368 0.000 2.168 35 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.263 35 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.263 35 G C 0.353 175.309 174.900 0.093 0.000 0.977 35 G CA 1.254 46.424 45.100 0.116 0.000 0.659 35 G HN 0.782 nan 8.290 nan 0.000 0.533 36 K N 0.009 120.479 120.400 0.116 0.000 2.288 36 K HA 0.891 5.210 4.320 -0.001 0.000 0.234 36 K C 0.829 177.476 176.600 0.078 0.000 1.037 36 K CA 0.350 56.681 56.287 0.073 0.000 0.914 36 K CB 0.255 32.787 32.500 0.053 0.000 1.197 36 K HN 0.908 nan 8.250 nan 0.000 0.471 37 S N 0.419 116.151 115.700 0.053 0.000 2.552 37 S HA 0.170 4.639 4.470 -0.001 0.000 0.289 37 S C 0.421 175.042 174.600 0.036 0.000 1.304 37 S CA -0.387 57.838 58.200 0.041 0.000 1.063 37 S CB 0.022 63.247 63.200 0.042 0.000 0.848 37 S HN 0.601 nan 8.310 nan 0.000 0.499 38 L N 4.884 126.116 121.223 0.015 0.000 2.540 38 L HA 0.113 4.452 4.340 -0.001 0.000 0.276 38 L C -0.606 176.308 176.870 0.073 0.000 1.212 38 L CA 0.579 55.432 54.840 0.022 0.000 0.893 38 L CB 0.164 42.234 42.059 0.019 0.000 1.138 38 L HN 0.418 nan 8.230 nan 0.000 0.491 39 V N 6.774 126.721 119.914 0.055 0.000 2.350 39 V HA 0.134 4.253 4.120 -0.001 0.000 0.276 39 V C -0.028 176.140 176.094 0.123 0.000 1.028 39 V CA -0.743 61.606 62.300 0.081 0.000 0.860 39 V CB 0.952 32.790 31.823 0.026 0.000 0.990 39 V HN 0.781 nan 8.190 nan 0.000 0.453 40 W N 5.662 126.964 121.300 0.002 0.000 2.210 40 W HA 0.366 5.025 4.660 -0.001 0.000 0.330 40 W C 0.213 176.768 176.519 0.060 0.000 1.334 40 W CA 0.500 57.880 57.345 0.059 0.000 1.227 40 W CB 1.215 30.742 29.460 0.112 0.000 1.178 40 W HN 0.736 nan 8.180 nan 0.000 0.560 41 T N 0.055 114.296 114.554 -0.521 0.000 2.816 41 T HA 0.168 4.517 4.350 -0.001 0.000 0.299 41 T C 0.914 175.028 174.700 -0.976 0.000 1.230 41 T CA -0.115 61.607 62.100 -0.630 0.000 1.007 41 T CB 1.272 69.869 68.868 -0.452 0.000 1.289 41 T HN 0.364 nan 8.240 nan 0.000 0.508 42 S N 0.280 115.178 115.700 -1.337 0.000 2.399 42 S HA -0.131 4.338 4.470 -0.001 0.000 0.231 42 S C 1.806 176.143 174.600 -0.437 0.000 1.022 42 S CA 1.748 59.429 58.200 -0.865 0.000 0.983 42 S CB -1.430 61.304 63.200 -0.777 0.000 0.803 42 S HN 0.803 nan 8.310 nan 0.000 0.480 43 T N 2.741 117.046 114.554 -0.415 0.000 2.708 43 T HA 0.066 4.415 4.350 -0.001 0.000 0.266 43 T C 2.259 176.790 174.700 -0.282 0.000 1.037 43 T CA 1.456 63.394 62.100 -0.269 0.000 1.146 43 T CB -0.865 67.864 68.868 -0.231 0.000 0.865 43 T HN 0.644 nan 8.240 nan 0.000 0.435 44 A N 1.585 124.145 122.820 -0.434 0.000 1.902 44 A HA -0.209 4.110 4.320 -0.001 0.000 0.217 44 A C 2.155 179.390 177.584 -0.582 0.000 1.181 44 A CA 1.828 53.565 52.037 -0.500 0.000 0.623 44 A CB -1.023 17.600 19.000 -0.628 0.000 0.818 44 A HN 0.640 nan 8.150 nan 0.000 0.443 45 H N 0.385 118.923 119.070 -0.887 0.000 2.289 45 H HA -0.174 4.381 4.556 -0.001 0.000 0.296 45 H C 1.291 176.508 175.328 -0.185 0.000 1.091 45 H CA 2.247 58.000 56.048 -0.493 0.000 1.274 45 H CB -0.191 29.434 29.762 -0.229 0.000 1.364 45 H HN 0.404 nan 8.280 nan 0.000 0.490 46 D N 0.276 120.733 120.400 0.096 0.000 2.194 46 D HA -0.073 4.566 4.640 -0.001 0.000 0.204 46 D C 2.281 178.672 176.300 0.151 0.000 0.964 46 D CA 0.572 54.687 54.000 0.192 0.000 0.846 46 D CB -0.232 40.707 40.800 0.231 0.000 0.962 46 D HN 0.572 nan 8.370 nan 0.000 0.490 47 E N 0.311 120.515 120.200 0.007 0.000 2.110 47 E HA -0.116 4.233 4.350 -0.001 0.000 0.193 47 E C 2.256 178.651 176.600 -0.343 0.000 0.988 47 E CA 0.407 56.792 56.400 -0.025 0.000 0.804 47 E CB -0.052 29.637 29.700 -0.019 0.000 0.745 47 E HN 0.272 nan 8.360 nan 0.000 0.458 48 L N 0.483 121.465 121.223 -0.402 0.000 2.046 48 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 48 L C 2.568 178.991 176.870 -0.746 0.000 1.077 48 L CA 1.037 55.451 54.840 -0.710 0.000 0.747 48 L CB -0.401 41.321 42.059 -0.562 0.000 0.896 48 L HN 0.141 nan 8.230 nan 0.000 0.432 49 A N -0.781 121.826 122.820 -0.355 0.000 1.877 49 A HA -0.247 4.072 4.320 -0.001 0.000 0.216 49 A C 2.024 179.498 177.584 -0.185 0.000 1.186 49 A CA 1.563 53.471 52.037 -0.214 0.000 0.620 49 A CB -0.882 18.013 19.000 -0.175 0.000 0.822 49 A HN 0.371 nan 8.150 nan 0.000 0.443 50 Y N -1.216 119.029 120.300 -0.092 0.000 2.242 50 Y HA -0.207 4.342 4.550 -0.001 0.000 0.291 50 Y C 2.921 178.820 175.900 -0.002 0.000 1.137 50 Y CA 1.112 59.233 58.100 0.035 0.000 1.181 50 Y CB -0.754 37.801 38.460 0.159 0.000 0.989 50 Y HN 0.484 nan 8.280 nan 0.000 0.527 51 C N -0.252 118.915 119.300 -0.222 0.000 2.429 51 C HA -0.216 4.243 4.460 -0.001 0.000 0.277 51 C C 2.633 177.564 174.990 -0.098 0.000 1.262 51 C CA 0.857 59.628 59.018 -0.412 0.000 1.733 51 C CB -1.574 25.586 27.740 -0.966 0.000 2.010 51 C HN 0.493 nan 8.230 nan 0.000 0.483 52 F N 0.544 120.435 119.950 -0.098 0.000 2.171 52 F HA -0.064 4.462 4.527 -0.002 0.000 0.300 52 F C 2.505 178.273 175.800 -0.052 0.000 1.090 52 F CA 1.736 59.698 58.000 -0.064 0.000 1.293 52 F CB -1.626 37.341 39.000 -0.056 0.000 1.013 52 F HN 0.500 nan 8.300 nan 0.000 0.486 53 H N 0.375 119.483 119.070 0.065 0.000 2.321 53 H HA -0.149 4.406 4.556 -0.001 0.000 0.300 53 H C 1.464 176.762 175.328 -0.051 0.000 1.087 53 H CA 1.948 57.995 56.048 -0.002 0.000 1.319 53 H CB -0.130 29.614 29.762 -0.030 0.000 1.379 53 H HN 0.122 nan 8.280 nan 0.000 0.501 54 D N 0.718 121.014 120.400 -0.173 0.000 2.117 54 D HA -0.117 4.522 4.640 -0.001 0.000 0.197 54 D C 2.555 178.523 176.300 -0.554 0.000 0.987 54 D CA 1.004 54.702 54.000 -0.504 0.000 0.829 54 D CB -0.231 40.106 40.800 -0.771 0.000 0.961 54 D HN 0.472 nan 8.370 nan 0.000 0.460 55 I N 1.202 121.602 120.570 -0.283 0.000 2.179 55 I HA -0.264 3.906 4.170 -0.001 0.000 0.242 55 I C 2.507 178.597 176.117 -0.046 0.000 1.088 55 I CA 1.111 62.392 61.300 -0.032 0.000 1.357 55 I CB -0.253 37.821 38.000 0.124 0.000 1.051 55 I HN -0.077 nan 8.210 nan 0.000 0.409 56 A N -0.340 122.429 122.820 -0.085 0.000 1.940 56 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 56 A C 2.255 179.775 177.584 -0.108 0.000 1.176 56 A CA 1.800 53.786 52.037 -0.085 0.000 0.631 56 A CB -1.124 17.826 19.000 -0.083 0.000 0.814 56 A HN 0.584 nan 8.150 nan 0.000 0.446 57 C N -0.031 119.150 119.300 -0.199 0.000 2.576 57 C HA 0.121 4.580 4.460 -0.001 0.000 0.267 57 C C 0.740 175.699 174.990 -0.052 0.000 1.364 57 C CA 0.046 58.969 59.018 -0.158 0.000 1.723 57 C CB -1.260 26.312 27.740 -0.279 0.000 1.778 57 C HN 0.592 nan 8.230 nan 0.000 0.572 58 D N 0.295 120.691 120.400 -0.006 0.000 2.454 58 D HA 0.331 4.970 4.640 -0.001 0.000 0.225 58 D C 1.166 177.509 176.300 0.072 0.000 1.081 58 D CA -0.099 53.960 54.000 0.098 0.000 0.864 58 D CB 0.717 41.679 40.800 0.271 0.000 1.040 58 D HN 0.256 nan 8.370 nan 0.000 0.517 59 R N 3.023 123.552 120.500 0.048 0.000 2.328 59 R HA -0.026 4.313 4.340 -0.001 0.000 0.207 59 R C 1.476 177.787 176.300 0.017 0.000 1.056 59 R CA 1.195 57.309 56.100 0.023 0.000 1.016 59 R CB -0.928 29.381 30.300 0.014 0.000 0.872 59 R HN 0.642 nan 8.270 nan 0.000 0.471 60 E N 0.881 121.100 120.200 0.031 0.000 2.481 60 E HA 0.001 4.350 4.350 -0.001 0.000 0.195 60 E C -0.270 176.319 176.600 -0.019 0.000 1.047 60 E CA -0.294 56.106 56.400 0.000 0.000 0.867 60 E CB 0.136 29.832 29.700 -0.006 0.000 0.858 60 E HN 0.450 nan 8.360 nan 0.000 0.513 61 N N 1.981 120.688 118.700 0.012 0.000 2.416 61 N HA 0.002 4.741 4.740 -0.001 0.000 0.265 61 N C 0.480 175.985 175.510 -0.008 0.000 1.195 61 N CA 0.371 53.425 53.050 0.006 0.000 0.943 61 N CB 1.009 39.530 38.487 0.057 0.000 1.115 61 N HN 0.122 nan 8.380 nan 0.000 0.481 62 K N 0.589 120.978 120.400 -0.019 0.000 2.186 62 K HA 0.118 4.437 4.320 -0.001 0.000 0.202 62 K C 0.120 176.705 176.600 -0.024 0.000 1.052 62 K CA 0.679 56.953 56.287 -0.022 0.000 0.965 62 K CB 0.558 33.048 32.500 -0.017 0.000 0.746 62 K HN 0.238 nan 8.250 nan 0.000 0.457 63 V N 0.472 120.370 119.914 -0.026 0.000 3.167 63 V HA 0.207 4.326 4.120 -0.001 0.000 0.293 63 V C -1.191 174.875 176.094 -0.047 0.000 1.379 63 V CA -1.124 61.153 62.300 -0.039 0.000 1.019 63 V CB 2.305 34.099 31.823 -0.047 0.000 1.115 63 V HN -0.289 nan 8.190 nan 0.000 0.442 64 V N 3.582 123.463 119.914 -0.055 0.000 2.604 64 V HA 0.602 4.721 4.120 -0.001 0.000 0.305 64 V C -0.575 175.466 176.094 -0.088 0.000 1.043 64 V CA -0.451 61.820 62.300 -0.048 0.000 0.888 64 V CB 1.935 33.751 31.823 -0.012 0.000 0.995 64 V HN 0.690 nan 8.190 nan 0.000 0.429 65 I N 5.130 125.624 120.570 -0.126 0.000 2.378 65 I HA 0.464 4.633 4.170 -0.001 0.000 0.291 65 I C -0.858 175.240 176.117 -0.030 0.000 0.992 65 I CA -0.654 60.559 61.300 -0.145 0.000 1.154 65 I CB 1.804 39.599 38.000 -0.342 0.000 1.315 65 I HN 0.407 nan 8.210 nan 0.000 0.448 66 L N 6.729 127.979 121.223 0.045 0.000 2.305 66 L HA 0.701 5.040 4.340 -0.001 0.000 0.284 66 L C -0.373 176.632 176.870 0.225 0.000 1.013 66 L CA 0.503 55.435 54.840 0.153 0.000 0.819 66 L CB 1.685 43.874 42.059 0.218 0.000 1.227 66 L HN 0.656 nan 8.230 nan 0.000 0.417 67 T N 2.343 117.019 114.554 0.203 0.000 2.787 67 T HA 0.839 5.188 4.350 -0.001 0.000 0.297 67 T C -0.373 174.330 174.700 0.004 0.000 1.221 67 T CA -0.029 62.213 62.100 0.236 0.000 1.006 67 T CB 1.349 70.306 68.868 0.148 0.000 1.328 67 T HN 0.835 nan 8.240 nan 0.000 0.509 68 G N -0.127 108.640 108.800 -0.055 0.000 2.938 68 G HA2 0.668 4.627 3.960 -0.001 0.000 0.258 68 G HA3 0.668 4.627 3.960 -0.001 0.000 0.258 68 G C -0.842 174.046 174.900 -0.020 0.000 1.356 68 G CA -0.348 44.618 45.100 -0.223 0.000 1.052 68 G HN 0.789 nan 8.290 nan 0.000 0.550 69 T N -2.338 112.212 114.554 -0.007 0.000 2.896 69 T HA 0.642 4.991 4.350 -0.001 0.000 0.297 69 T C 0.367 175.092 174.700 0.041 0.000 1.108 69 T CA 1.398 63.519 62.100 0.035 0.000 1.004 69 T CB 0.953 69.842 68.868 0.036 0.000 1.159 69 T HN 2.409 nan 8.240 nan 0.000 0.499 70 G N 3.597 112.424 108.800 0.045 0.000 2.642 70 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.231 70 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.231 70 G C -2.036 172.893 174.900 0.048 0.000 1.338 70 G CA -0.044 45.081 45.100 0.043 0.000 0.883 70 G HN 0.687 nan 8.290 nan 0.000 0.570 71 P HA 0.176 nan 4.420 nan 0.000 0.221 71 P C 0.792 178.122 177.300 0.051 0.000 1.150 71 P CA 1.455 64.581 63.100 0.042 0.000 0.800 71 P CB 0.120 31.840 31.700 0.033 0.000 0.787 72 S N -1.267 114.469 115.700 0.060 0.000 2.537 72 S HA 0.343 4.813 4.470 -0.001 0.000 0.301 72 S C 0.214 174.889 174.600 0.124 0.000 1.092 72 S CA -0.578 57.671 58.200 0.082 0.000 1.048 72 S CB 1.054 64.295 63.200 0.069 0.000 1.053 72 S HN -0.053 nan 8.310 nan 0.000 0.501 73 F N 1.672 121.623 119.950 0.001 0.000 2.074 73 F HA 0.182 4.709 4.527 -0.001 0.000 0.293 73 F C 0.960 176.795 175.800 0.059 0.000 1.116 73 F CA 0.717 58.733 58.000 0.027 0.000 1.212 73 F CB 0.253 39.252 39.000 -0.003 0.000 0.998 73 F HN 0.577 nan 8.300 nan 0.000 0.471 74 C N 2.599 122.072 119.300 0.288 0.000 3.146 74 C HA 0.287 4.746 4.460 -0.001 0.000 0.382 74 C C -0.585 174.486 174.990 0.136 0.000 1.060 74 C CA -0.324 58.798 59.018 0.174 0.000 1.304 74 C CB -0.746 27.113 27.740 0.199 0.000 1.699 74 C HN 0.623 nan 8.230 nan 0.000 0.532 75 N N 2.458 121.212 118.700 0.091 0.000 2.305 75 N HA 0.258 4.997 4.740 -0.001 0.000 0.248 75 N C -0.358 175.178 175.510 0.042 0.000 1.290 75 N CA -0.126 52.954 53.050 0.051 0.000 0.873 75 N CB 0.281 38.788 38.487 0.035 0.000 1.261 75 N HN 0.824 nan 8.380 nan 0.000 0.504 76 E N 0.175 120.411 120.200 0.060 0.000 2.392 76 E HA 0.632 4.982 4.350 -0.001 0.000 0.269 76 E C -1.246 175.392 176.600 0.062 0.000 0.924 76 E CA -0.879 55.551 56.400 0.049 0.000 0.784 76 E CB 2.861 32.591 29.700 0.051 0.000 1.292 76 E HN 0.156 nan 8.360 nan 0.000 0.447 77 I N 0.544 121.122 120.570 0.013 0.000 2.918 77 I HA 0.244 4.413 4.170 -0.001 0.000 0.301 77 I C -1.865 174.239 176.117 -0.023 0.000 1.312 77 I CA -0.581 60.706 61.300 -0.022 0.000 1.007 77 I CB 2.227 40.048 38.000 -0.297 0.000 1.281 77 I HN 0.485 nan 8.210 nan 0.000 0.440 78 D N 5.228 125.637 120.400 0.016 0.000 2.485 78 D HA 0.221 4.860 4.640 -0.001 0.000 0.256 78 D C 0.545 176.928 176.300 0.138 0.000 1.141 78 D CA -0.238 53.791 54.000 0.049 0.000 0.942 78 D CB 0.257 41.052 40.800 -0.008 0.000 1.003 78 D HN 0.348 nan 8.370 nan 0.000 0.507 79 F N 0.981 121.053 119.950 0.203 0.000 2.236 79 F HA -0.185 4.341 4.527 -0.001 0.000 0.302 79 F C 2.726 178.653 175.800 0.211 0.000 1.073 79 F CA 1.703 59.850 58.000 0.246 0.000 1.336 79 F CB -0.627 38.458 39.000 0.141 0.000 1.040 79 F HN 0.424 nan 8.300 nan 0.000 0.507 80 T N -2.460 112.262 114.554 0.280 0.000 2.929 80 T HA -0.153 4.196 4.350 -0.001 0.000 0.271 80 T C 2.104 176.846 174.700 0.070 0.000 1.085 80 T CA 1.345 63.535 62.100 0.149 0.000 1.125 80 T CB -0.679 68.236 68.868 0.079 0.000 0.874 80 T HN 0.309 nan 8.240 nan 0.000 0.494 81 S N -0.323 115.371 115.700 -0.010 0.000 2.522 81 S HA 0.226 4.695 4.470 -0.001 0.000 0.227 81 S C 0.189 174.563 174.600 -0.376 0.000 0.986 81 S CA -0.528 57.519 58.200 -0.255 0.000 0.929 81 S CB -0.682 62.234 63.200 -0.474 0.000 0.769 81 S HN 0.490 nan 8.310 nan 0.000 0.529 82 F N 2.146 122.081 119.950 -0.025 0.000 2.425 82 F HA 0.471 4.997 4.527 -0.001 0.000 0.331 82 F C 0.351 176.100 175.800 -0.084 0.000 1.085 82 F CA -1.236 56.719 58.000 -0.074 0.000 1.028 82 F CB 1.001 39.976 39.000 -0.041 0.000 1.177 82 F HN 0.013 nan 8.300 nan 0.000 0.487 83 N N 3.469 122.187 118.700 0.030 0.000 2.511 83 N HA 0.443 5.182 4.740 -0.001 0.000 0.249 83 N C -0.723 174.679 175.510 -0.181 0.000 0.971 83 N CA -0.349 52.672 53.050 -0.048 0.000 0.938 83 N CB 0.974 39.423 38.487 -0.064 0.000 1.131 83 N HN 0.501 nan 8.380 nan 0.000 0.505 84 L N 0.861 122.022 121.223 -0.103 0.000 3.202 84 L HA 0.416 4.755 4.340 -0.001 0.000 0.278 84 L C 1.564 178.572 176.870 0.231 0.000 1.268 84 L CA -0.247 54.523 54.840 -0.117 0.000 1.034 84 L CB 0.643 42.730 42.059 0.048 0.000 1.407 84 L HN 0.617 nan 8.230 nan 0.000 0.581 85 G N -0.031 108.835 108.800 0.110 0.000 2.576 85 G HA2 0.054 4.013 3.960 -0.001 0.000 0.210 85 G HA3 0.054 4.013 3.960 -0.001 0.000 0.210 85 G C 0.685 175.657 174.900 0.121 0.000 1.143 85 G CA 0.948 46.117 45.100 0.115 0.000 0.819 85 G HN 0.343 nan 8.290 nan 0.000 0.534 86 T N -3.116 111.477 114.554 0.064 0.000 2.926 86 T HA 0.579 4.928 4.350 -0.001 0.000 0.289 86 T C -2.262 172.475 174.700 0.062 0.000 1.054 86 T CA -1.582 60.515 62.100 -0.004 0.000 1.015 86 T CB 2.578 71.314 68.868 -0.220 0.000 1.167 86 T HN -0.175 nan 8.240 nan 0.000 0.526 87 P HA -0.088 nan 4.420 nan 0.000 0.216 87 P C 1.234 178.600 177.300 0.110 0.000 1.153 87 P CA 1.644 64.814 63.100 0.116 0.000 0.848 87 P CB -0.280 31.478 31.700 0.097 0.000 0.787 88 H N -1.999 117.146 119.070 0.125 0.000 2.428 88 H HA 0.009 4.564 4.556 -0.001 0.000 0.296 88 H C 1.414 176.798 175.328 0.095 0.000 1.062 88 H CA 1.109 57.214 56.048 0.095 0.000 1.350 88 H CB -1.342 28.454 29.762 0.055 0.000 1.403 88 H HN 0.034 nan 8.280 nan 0.000 0.533 89 D N 0.667 120.844 120.400 -0.371 0.000 2.117 89 D HA -0.168 4.471 4.640 -0.001 0.000 0.197 89 D C 1.412 177.666 176.300 -0.076 0.000 0.987 89 D CA 1.087 54.988 54.000 -0.165 0.000 0.829 89 D CB -0.514 40.149 40.800 -0.227 0.000 0.961 89 D HN 0.511 nan 8.370 nan 0.000 0.460 90 W N 1.280 122.556 121.300 -0.039 0.000 2.425 90 W HA -0.107 4.553 4.660 -0.001 0.000 0.277 90 W C 1.999 178.559 176.519 0.069 0.000 1.231 90 W CA 0.628 57.989 57.345 0.027 0.000 1.248 90 W CB -0.145 29.325 29.460 0.016 0.000 1.117 90 W HN -0.029 nan 8.180 nan 0.000 0.568 91 D N 0.082 120.640 120.400 0.263 0.000 2.219 91 D HA -0.191 4.448 4.640 -0.001 0.000 0.205 91 D C 1.800 178.233 176.300 0.223 0.000 0.970 91 D CA 1.276 55.417 54.000 0.235 0.000 0.851 91 D CB 0.102 41.013 40.800 0.185 0.000 0.943 91 D HN -0.076 nan 8.370 nan 0.000 0.488 92 E N -0.109 120.182 120.200 0.152 0.000 2.058 92 E HA -0.116 4.233 4.350 -0.001 0.000 0.194 92 E C 2.118 178.821 176.600 0.172 0.000 0.997 92 E CA 0.805 57.286 56.400 0.136 0.000 0.801 92 E CB -0.243 29.489 29.700 0.053 0.000 0.746 92 E HN 0.428 nan 8.360 nan 0.000 0.450 93 I N -0.041 120.585 120.570 0.094 0.000 2.252 93 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 93 I C 2.141 178.414 176.117 0.260 0.000 1.102 93 I CA 0.707 62.053 61.300 0.078 0.000 1.385 93 I CB -0.166 37.737 38.000 -0.162 0.000 1.064 93 I HN 0.086 nan 8.210 nan 0.000 0.414 94 I N -0.117 120.650 120.570 0.329 0.000 2.142 94 I HA -0.334 3.835 4.170 -0.001 0.000 0.240 94 I C 2.487 178.768 176.117 0.274 0.000 1.078 94 I CA 1.672 63.163 61.300 0.318 0.000 1.343 94 I CB -0.429 37.751 38.000 0.299 0.000 1.046 94 I HN 0.141 nan 8.210 nan 0.000 0.405 95 F N 1.875 121.918 119.950 0.155 0.000 2.095 95 F HA -0.253 4.273 4.527 -0.002 0.000 0.298 95 F C 2.568 178.441 175.800 0.122 0.000 1.104 95 F CA 1.781 59.852 58.000 0.118 0.000 1.232 95 F CB -0.118 38.939 39.000 0.096 0.000 0.987 95 F HN 0.008 nan 8.300 nan 0.000 0.475 96 E N 0.048 120.428 120.200 0.300 0.000 2.158 96 E HA -0.041 4.308 4.350 -0.001 0.000 0.191 96 E C 2.480 179.230 176.600 0.250 0.000 0.982 96 E CA 0.916 57.462 56.400 0.243 0.000 0.823 96 E CB -0.964 28.958 29.700 0.370 0.000 0.766 96 E HN 0.538 nan 8.360 nan 0.000 0.468 97 G N 1.231 110.238 108.800 0.345 0.000 2.408 97 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.217 97 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.217 97 G C 1.536 176.538 174.900 0.170 0.000 1.150 97 G CA 0.502 45.815 45.100 0.355 0.000 0.776 97 G HN 0.256 nan 8.290 nan 0.000 0.542 98 Q N -0.053 119.793 119.800 0.077 0.000 2.061 98 Q HA -0.053 4.286 4.340 -0.001 0.000 0.204 98 Q C 2.843 178.793 176.000 -0.084 0.000 0.984 98 Q CA 1.074 56.865 55.803 -0.020 0.000 0.846 98 Q CB -0.173 28.503 28.738 -0.103 0.000 0.902 98 Q HN 0.313 nan 8.270 nan 0.000 0.421 99 R N 0.334 120.730 120.500 -0.173 0.000 2.120 99 R HA -0.128 4.212 4.340 -0.001 0.000 0.234 99 R C 2.328 178.587 176.300 -0.069 0.000 1.123 99 R CA 0.810 56.797 56.100 -0.187 0.000 0.975 99 R CB -0.597 29.521 30.300 -0.304 0.000 0.866 99 R HN 0.229 nan 8.270 nan 0.000 0.446 100 L N 1.128 122.333 121.223 -0.030 0.000 2.012 100 L HA -0.142 4.198 4.340 -0.001 0.000 0.210 100 L C 2.063 179.009 176.870 0.127 0.000 1.073 100 L CA 1.755 56.606 54.840 0.019 0.000 0.748 100 L CB -0.366 41.626 42.059 -0.112 0.000 0.891 100 L HN 0.090 nan 8.230 nan 0.000 0.431 101 L N -1.310 119.953 121.223 0.067 0.000 2.249 101 L HA -0.027 4.312 4.340 -0.001 0.000 0.207 101 L C 2.047 178.906 176.870 -0.019 0.000 1.090 101 L CA 0.992 55.855 54.840 0.037 0.000 0.802 101 L CB -0.488 41.601 42.059 0.050 0.000 0.947 101 L HN 0.353 nan 8.230 nan 0.000 0.453 102 N N -0.007 118.679 118.700 -0.024 0.000 2.216 102 N HA -0.120 4.620 4.740 -0.001 0.000 0.183 102 N C 1.495 176.983 175.510 -0.036 0.000 1.017 102 N CA 0.717 53.740 53.050 -0.044 0.000 0.861 102 N CB 0.071 38.524 38.487 -0.057 0.000 0.986 102 N HN 0.238 nan 8.380 nan 0.000 0.428 103 N N 1.047 119.745 118.700 -0.003 0.000 2.142 103 N HA -0.100 4.639 4.740 -0.001 0.000 0.186 103 N C 1.635 177.136 175.510 -0.015 0.000 1.023 103 N CA 0.454 53.530 53.050 0.044 0.000 0.852 103 N CB -0.499 38.058 38.487 0.116 0.000 0.998 103 N HN 0.149 nan 8.380 nan 0.000 0.424 104 L N 1.188 122.345 121.223 -0.111 0.000 1.990 104 L HA -0.088 4.251 4.340 -0.001 0.000 0.213 104 L C 1.836 178.538 176.870 -0.281 0.000 1.072 104 L CA 1.548 56.107 54.840 -0.469 0.000 0.755 104 L CB -0.764 40.974 42.059 -0.535 0.000 0.889 104 L HN 0.164 nan 8.230 nan 0.000 0.432 105 L N -0.764 120.358 121.223 -0.170 0.000 2.291 105 L HA -0.092 4.247 4.340 -0.001 0.000 0.214 105 L C 2.417 179.230 176.870 -0.095 0.000 1.120 105 L CA 1.033 55.795 54.840 -0.130 0.000 0.799 105 L CB -0.606 41.388 42.059 -0.107 0.000 0.925 105 L HN 0.512 nan 8.230 nan 0.000 0.446 106 S N -0.421 115.233 115.700 -0.076 0.000 2.522 106 S HA 0.044 4.513 4.470 -0.001 0.000 0.227 106 S C 0.901 175.470 174.600 -0.052 0.000 0.986 106 S CA -0.253 57.918 58.200 -0.047 0.000 0.929 106 S CB -0.526 62.663 63.200 -0.019 0.000 0.769 106 S HN 0.238 nan 8.310 nan 0.000 0.529 107 I N 2.310 122.832 120.570 -0.081 0.000 2.662 107 I HA 0.049 4.218 4.170 -0.001 0.000 0.285 107 I C 0.987 177.072 176.117 -0.054 0.000 1.161 107 I CA 0.471 61.727 61.300 -0.074 0.000 1.415 107 I CB 0.438 38.371 38.000 -0.113 0.000 1.385 107 I HN 0.321 nan 8.210 nan 0.000 0.552 108 E N 5.619 125.802 120.200 -0.028 0.000 2.499 108 E HA 0.163 4.513 4.350 -0.001 0.000 0.207 108 E C -0.703 175.893 176.600 -0.005 0.000 1.034 108 E CA -0.194 56.204 56.400 -0.004 0.000 1.098 108 E CB 0.561 30.276 29.700 0.025 0.000 1.148 108 E HN 0.545 nan 8.360 nan 0.000 0.447 109 V N -3.150 116.750 119.914 -0.023 0.000 3.074 109 V HA 0.637 4.757 4.120 -0.001 0.000 0.314 109 V C -2.860 173.212 176.094 -0.037 0.000 1.117 109 V CA -3.199 59.085 62.300 -0.027 0.000 1.014 109 V CB 1.631 33.438 31.823 -0.027 0.000 1.057 109 V HN -0.113 nan 8.190 nan 0.000 0.438 110 P HA 0.285 nan 4.420 nan 0.000 0.268 110 P C -0.825 176.442 177.300 -0.055 0.000 1.205 110 P CA 0.120 63.194 63.100 -0.043 0.000 0.771 110 P CB 0.720 32.399 31.700 -0.036 0.000 0.858 111 V N 5.210 125.085 119.914 -0.065 0.000 2.448 111 V HA 0.389 4.508 4.120 -0.001 0.000 0.295 111 V C 0.240 176.296 176.094 -0.063 0.000 1.025 111 V CA -0.432 61.825 62.300 -0.071 0.000 0.859 111 V CB 1.409 33.173 31.823 -0.099 0.000 0.988 111 V HN 0.385 nan 8.190 nan 0.000 0.431 112 I N 3.917 124.451 120.570 -0.060 0.000 2.377 112 I HA 0.698 4.867 4.170 -0.001 0.000 0.293 112 I C 0.448 176.549 176.117 -0.028 0.000 0.987 112 I CA -0.467 60.801 61.300 -0.053 0.000 1.185 112 I CB 1.837 39.791 38.000 -0.075 0.000 1.341 112 I HN 0.681 nan 8.210 nan 0.000 0.455 113 A N 5.117 127.932 122.820 -0.009 0.000 2.306 113 A HA 0.847 5.167 4.320 -0.001 0.000 0.314 113 A C -0.214 177.395 177.584 0.041 0.000 1.164 113 A CA -0.474 51.583 52.037 0.033 0.000 0.822 113 A CB 0.954 19.962 19.000 0.013 0.000 1.130 113 A HN 0.805 nan 8.150 nan 0.000 0.496 114 A N 2.521 125.397 122.820 0.093 0.000 2.483 114 A HA 0.560 4.879 4.320 -0.001 0.000 0.308 114 A C -0.657 177.026 177.584 0.165 0.000 1.291 114 A CA -0.372 51.722 52.037 0.095 0.000 0.774 114 A CB 0.434 19.477 19.000 0.071 0.000 1.134 114 A HN 0.950 nan 8.150 nan 0.000 0.471 115 V N 4.690 124.657 119.914 0.088 0.000 2.356 115 V HA 0.075 4.195 4.120 -0.001 0.000 0.258 115 V C 1.156 177.305 176.094 0.092 0.000 1.065 115 V CA -0.237 62.079 62.300 0.028 0.000 0.935 115 V CB 0.109 31.839 31.823 -0.156 0.000 1.061 115 V HN 0.961 nan 8.190 nan 0.000 0.484 116 N N 3.898 122.729 118.700 0.218 0.000 2.463 116 N HA 0.127 4.866 4.740 -0.001 0.000 0.181 116 N C 0.559 176.123 175.510 0.091 0.000 1.078 116 N CA 0.897 54.034 53.050 0.144 0.000 0.902 116 N CB 1.242 39.824 38.487 0.158 0.000 0.970 116 N HN 0.694 nan 8.380 nan 0.000 0.451 117 G N -0.169 108.676 108.800 0.074 0.000 2.348 117 G HA2 0.265 4.225 3.960 -0.001 0.000 0.296 117 G HA3 0.265 4.225 3.960 -0.001 0.000 0.296 117 G C -3.306 171.568 174.900 -0.043 0.000 1.258 117 G CA -0.890 44.218 45.100 0.014 0.000 0.868 117 G HN -0.094 nan 8.290 nan 0.000 0.488 118 P HA 0.333 nan 4.420 nan 0.000 0.264 118 P C -0.488 176.799 177.300 -0.022 0.000 1.183 118 P CA 0.072 63.121 63.100 -0.084 0.000 0.763 118 P CB 1.334 33.014 31.700 -0.032 0.000 0.807 119 V N 3.638 123.490 119.914 -0.104 0.000 2.577 119 V HA 0.427 4.546 4.120 -0.001 0.000 0.303 119 V C 0.639 176.748 176.094 0.025 0.000 1.042 119 V CA 0.089 62.403 62.300 0.023 0.000 0.872 119 V CB 1.878 33.703 31.823 0.002 0.000 0.998 119 V HN 0.741 nan 8.190 nan 0.000 0.423 120 T N 1.584 116.154 114.554 0.027 0.000 2.986 120 T HA 0.353 4.702 4.350 -0.001 0.000 0.264 120 T C 0.318 174.962 174.700 -0.093 0.000 0.964 120 T CA -0.211 61.877 62.100 -0.019 0.000 0.895 120 T CB -0.028 68.816 68.868 -0.039 0.000 1.163 120 T HN 0.508 nan 8.240 nan 0.000 0.517 121 N N 2.512 121.136 118.700 -0.126 0.000 2.417 121 N HA 0.224 4.963 4.740 -0.001 0.000 0.274 121 N C -0.722 174.559 175.510 -0.381 0.000 0.987 121 N CA -0.437 52.394 53.050 -0.365 0.000 0.912 121 N CB 0.549 38.737 38.487 -0.499 0.000 1.177 121 N HN 0.287 nan 8.380 nan 0.000 0.490 122 H N 0.428 119.257 119.070 -0.402 0.000 2.506 122 H HA -0.083 4.472 4.556 -0.001 0.000 0.323 122 H C -1.382 173.982 175.328 0.060 0.000 1.076 122 H CA 0.025 55.985 56.048 -0.147 0.000 1.108 122 H CB -0.607 28.974 29.762 -0.302 0.000 1.569 122 H HN 0.548 nan 8.280 nan 0.000 0.399 123 P HA -0.129 nan 4.420 nan 0.000 0.229 123 P C 1.587 179.161 177.300 0.458 0.000 1.160 123 P CA 1.114 64.475 63.100 0.436 0.000 0.777 123 P CB 0.199 32.271 31.700 0.620 0.000 0.814 124 E N 1.071 121.476 120.200 0.342 0.000 2.204 124 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 124 E C 1.874 178.414 176.600 -0.100 0.000 0.990 124 E CA 0.892 57.209 56.400 -0.138 0.000 0.821 124 E CB -1.230 28.383 29.700 -0.145 0.000 0.750 124 E HN 0.272 nan 8.360 nan 0.000 0.477 125 I N 2.160 122.782 120.570 0.086 0.000 2.099 125 I HA -0.215 3.954 4.170 -0.001 0.000 0.239 125 I C -0.326 175.806 176.117 0.025 0.000 1.066 125 I CA 1.889 63.247 61.300 0.097 0.000 1.324 125 I CB -1.550 36.601 38.000 0.252 0.000 1.037 125 I HN 0.161 nan 8.210 nan 0.000 0.401 126 P HA -0.145 nan 4.420 nan 0.000 0.215 126 P C 1.674 178.918 177.300 -0.094 0.000 1.153 126 P CA 1.763 64.842 63.100 -0.035 0.000 0.853 126 P CB -0.378 31.218 31.700 -0.174 0.000 0.788 127 V N -4.794 115.009 119.914 -0.184 0.000 3.510 127 V HA 0.037 4.156 4.120 -0.001 0.000 0.270 127 V C 2.095 178.023 176.094 -0.277 0.000 1.201 127 V CA 0.966 63.084 62.300 -0.303 0.000 1.166 127 V CB -1.549 29.935 31.823 -0.566 0.000 0.825 127 V HN -0.066 nan 8.190 nan 0.000 0.484 128 M N 0.891 120.357 119.600 -0.222 0.000 2.619 128 M HA 0.096 4.575 4.480 -0.001 0.000 0.251 128 M C 0.961 177.178 176.300 -0.140 0.000 1.106 128 M CA 0.272 55.464 55.300 -0.179 0.000 1.086 128 M CB -0.103 32.397 32.600 -0.167 0.000 1.465 128 M HN 0.399 nan 8.290 nan 0.000 0.506 129 S N 0.830 116.456 115.700 -0.123 0.000 2.593 129 S HA 0.016 4.486 4.470 -0.001 0.000 0.269 129 S C 0.751 175.299 174.600 -0.087 0.000 1.334 129 S CA -0.657 57.484 58.200 -0.098 0.000 1.015 129 S CB 0.694 63.851 63.200 -0.071 0.000 0.912 129 S HN 0.288 nan 8.310 nan 0.000 0.541 130 D N 0.468 120.824 120.400 -0.073 0.000 2.224 130 D HA 0.052 4.691 4.640 -0.001 0.000 0.205 130 D C 0.279 176.547 176.300 -0.053 0.000 0.965 130 D CA 1.195 55.159 54.000 -0.059 0.000 0.852 130 D CB 0.127 40.896 40.800 -0.051 0.000 0.947 130 D HN 0.372 nan 8.370 nan 0.000 0.494 131 I N 0.723 121.262 120.570 -0.051 0.000 2.533 131 I HA 0.176 4.345 4.170 -0.001 0.000 0.290 131 I C -0.935 175.158 176.117 -0.040 0.000 1.056 131 I CA -0.771 60.504 61.300 -0.042 0.000 1.057 131 I CB 3.147 41.127 38.000 -0.033 0.000 1.240 131 I HN -0.400 nan 8.210 nan 0.000 0.423 132 V N 7.068 126.961 119.914 -0.036 0.000 2.376 132 V HA 0.473 4.592 4.120 -0.001 0.000 0.287 132 V C -0.195 175.902 176.094 0.005 0.000 1.015 132 V CA -0.461 61.825 62.300 -0.023 0.000 0.834 132 V CB 1.521 33.313 31.823 -0.052 0.000 1.001 132 V HN 0.458 nan 8.190 nan 0.000 0.428 133 L N 4.123 125.360 121.223 0.023 0.000 2.334 133 L HA 0.963 5.302 4.340 -0.001 0.000 0.276 133 L C 0.126 177.035 176.870 0.065 0.000 1.014 133 L CA -0.575 54.287 54.840 0.037 0.000 0.815 133 L CB 1.954 44.030 42.059 0.029 0.000 1.268 133 L HN 0.702 nan 8.230 nan 0.000 0.428 134 A N 1.837 124.701 122.820 0.073 0.000 2.422 134 A HA 0.855 5.175 4.320 -0.001 0.000 0.302 134 A C -0.384 177.235 177.584 0.058 0.000 1.041 134 A CA -0.499 51.588 52.037 0.083 0.000 0.708 134 A CB 1.617 20.703 19.000 0.144 0.000 1.257 134 A HN 0.773 nan 8.150 nan 0.000 0.414 135 A N 0.761 123.608 122.820 0.046 0.000 2.366 135 A HA 0.452 4.772 4.320 -0.001 0.000 0.249 135 A C 0.975 178.576 177.584 0.029 0.000 1.084 135 A CA -0.122 51.939 52.037 0.039 0.000 0.794 135 A CB 0.048 19.073 19.000 0.041 0.000 1.034 135 A HN 0.858 nan 8.150 nan 0.000 0.491 136 E N 0.742 120.958 120.200 0.027 0.000 2.219 136 E HA -0.181 4.168 4.350 -0.001 0.000 0.198 136 E C 1.989 178.596 176.600 0.012 0.000 0.998 136 E CA 1.822 58.235 56.400 0.021 0.000 0.818 136 E CB -0.226 29.486 29.700 0.020 0.000 0.741 136 E HN 0.803 nan 8.360 nan 0.000 0.477 137 S N -0.225 115.479 115.700 0.007 0.000 2.593 137 S HA 0.290 4.759 4.470 -0.001 0.000 0.217 137 S C 0.898 175.478 174.600 -0.034 0.000 0.966 137 S CA 0.049 58.247 58.200 -0.005 0.000 0.914 137 S CB 0.186 63.389 63.200 0.005 0.000 0.776 137 S HN 0.197 nan 8.310 nan 0.000 0.523 138 A N 2.168 124.956 122.820 -0.054 0.000 2.462 138 A HA 0.549 4.869 4.320 -0.001 0.000 0.243 138 A C 0.653 178.107 177.584 -0.217 0.000 1.076 138 A CA 0.180 52.118 52.037 -0.166 0.000 0.773 138 A CB 0.023 18.912 19.000 -0.184 0.000 1.010 138 A HN 0.700 nan 8.150 nan 0.000 0.493 139 T N -1.224 113.109 114.554 -0.368 0.000 2.883 139 T HA 0.766 5.115 4.350 -0.001 0.000 0.296 139 T C -0.868 173.509 174.700 -0.539 0.000 1.117 139 T CA -0.587 61.342 62.100 -0.285 0.000 1.006 139 T CB 1.102 69.916 68.868 -0.090 0.000 1.191 139 T HN 0.416 nan 8.240 nan 0.000 0.508 140 F N 0.608 120.582 119.950 0.040 0.000 2.547 140 F HA 0.757 5.284 4.527 -0.001 0.000 0.316 140 F C 0.051 175.930 175.800 0.133 0.000 1.121 140 F CA -0.625 57.424 58.000 0.082 0.000 0.911 140 F CB 2.473 41.509 39.000 0.061 0.000 1.179 140 F HN 0.667 nan 8.300 nan 0.000 0.443 141 Q N 1.570 121.517 119.800 0.246 0.000 2.479 141 Q HA 0.184 4.523 4.340 -0.001 0.000 0.276 141 Q C -1.803 174.102 176.000 -0.160 0.000 0.989 141 Q CA -0.349 55.453 55.803 -0.002 0.000 0.864 141 Q CB 2.592 31.308 28.738 -0.037 0.000 1.444 141 Q HN 0.758 nan 8.270 nan 0.000 0.388 142 D N 0.983 121.101 120.400 -0.469 0.000 2.643 142 D HA 0.279 4.918 4.640 -0.001 0.000 0.244 142 D C 1.306 177.450 176.300 -0.259 0.000 1.257 142 D CA 0.674 54.462 54.000 -0.354 0.000 0.831 142 D CB 0.184 40.714 40.800 -0.449 0.000 1.043 142 D HN 0.779 nan 8.370 nan 0.000 0.488 143 G N 1.636 110.314 108.800 -0.204 0.000 2.556 143 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.220 143 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.220 143 G C -0.609 174.240 174.900 -0.085 0.000 1.156 143 G CA 0.610 45.636 45.100 -0.124 0.000 0.766 143 G HN 0.352 nan 8.290 nan 0.000 0.583 144 P HA -0.040 nan 4.420 nan 0.000 0.225 144 P C 0.956 178.211 177.300 -0.076 0.000 1.148 144 P CA 1.017 64.074 63.100 -0.072 0.000 0.779 144 P CB 0.055 31.642 31.700 -0.188 0.000 0.780 145 H N -2.206 116.879 119.070 0.025 0.000 3.372 145 H HA 0.167 4.722 4.556 -0.001 0.000 0.263 145 H C 1.489 176.843 175.328 0.044 0.000 1.418 145 H CA 0.166 56.245 56.048 0.051 0.000 1.956 145 H CB -1.298 28.503 29.762 0.064 0.000 1.572 145 H HN -0.079 nan 8.280 nan 0.000 0.571 146 F N 2.090 122.087 119.950 0.079 0.000 2.171 146 F HA -0.030 4.496 4.527 -0.001 0.000 0.300 146 F C -0.853 174.924 175.800 -0.038 0.000 1.090 146 F CA 0.615 58.611 58.000 -0.005 0.000 1.293 146 F CB -1.044 37.929 39.000 -0.045 0.000 1.013 146 F HN 0.216 nan 8.300 nan 0.000 0.486 147 P HA -0.105 nan 4.420 nan 0.000 0.221 147 P C 1.132 178.347 177.300 -0.142 0.000 1.145 147 P CA 1.639 64.678 63.100 -0.101 0.000 0.795 147 P CB -0.029 31.630 31.700 -0.069 0.000 0.775 148 S N -1.679 113.952 115.700 -0.115 0.000 2.577 148 S HA 0.333 4.802 4.470 -0.001 0.000 0.219 148 S C 1.369 175.876 174.600 -0.156 0.000 0.962 148 S CA 0.399 58.533 58.200 -0.110 0.000 0.921 148 S CB -0.515 62.661 63.200 -0.039 0.000 0.789 148 S HN 0.309 nan 8.310 nan 0.000 0.497 149 G N 1.974 110.612 108.800 -0.270 0.000 2.176 149 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.252 149 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.252 149 G C -0.141 174.668 174.900 -0.151 0.000 1.024 149 G CA -0.203 44.717 45.100 -0.299 0.000 0.755 149 G HN 0.452 nan 8.290 nan 0.000 0.507 150 I N 0.482 121.020 120.570 -0.054 0.000 2.474 150 I HA 0.344 4.513 4.170 -0.001 0.000 0.294 150 I C 0.931 177.129 176.117 0.136 0.000 1.005 150 I CA -1.033 60.310 61.300 0.071 0.000 1.113 150 I CB 1.828 39.932 38.000 0.173 0.000 1.289 150 I HN -0.131 nan 8.210 nan 0.000 0.436 151 V N 7.897 127.855 119.914 0.074 0.000 2.585 151 V HA 0.073 4.192 4.120 -0.001 0.000 0.296 151 V C -1.670 174.360 176.094 -0.106 0.000 1.035 151 V CA -0.777 61.547 62.300 0.040 0.000 1.084 151 V CB 0.323 32.122 31.823 -0.041 0.000 0.953 151 V HN 0.584 nan 8.190 nan 0.000 0.483 152 P HA 0.155 nan 4.420 nan 0.000 0.226 152 P C 0.699 177.824 177.300 -0.292 0.000 1.783 152 P CA 0.177 63.025 63.100 -0.419 0.000 0.980 152 P CB 0.126 31.797 31.700 -0.048 0.000 1.967 153 G N 1.279 109.886 108.800 -0.320 0.000 3.502 153 G HA2 -0.011 3.949 3.960 -0.001 0.000 0.267 153 G HA3 -0.011 3.949 3.960 -0.001 0.000 0.267 153 G C 0.525 175.394 174.900 -0.053 0.000 1.090 153 G CA -0.208 44.676 45.100 -0.360 0.000 0.795 153 G HN 0.300 nan 8.290 nan 0.000 0.535 154 D N -0.881 119.571 120.400 0.085 0.000 2.342 154 D HA 0.256 4.895 4.640 -0.001 0.000 0.221 154 D C 1.541 178.031 176.300 0.317 0.000 1.101 154 D CA 0.219 54.370 54.000 0.251 0.000 0.837 154 D CB -0.055 40.918 40.800 0.289 0.000 0.938 154 D HN 0.364 nan 8.370 nan 0.000 0.508 155 G N -0.306 108.718 108.800 0.373 0.000 2.316 155 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.203 155 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.203 155 G C 1.342 176.314 174.900 0.121 0.000 0.999 155 G CA 0.223 45.415 45.100 0.154 0.000 0.649 155 G HN 0.641 nan 8.290 nan 0.000 0.489 156 A N 1.127 124.110 122.820 0.272 0.000 1.917 156 A HA -0.061 4.258 4.320 -0.001 0.000 0.219 156 A C 1.877 179.687 177.584 0.377 0.000 1.182 156 A CA 2.649 54.935 52.037 0.416 0.000 0.633 156 A CB -1.121 18.164 19.000 0.475 0.000 0.819 156 A HN 1.528 nan 8.150 nan 0.000 0.448 157 H N -2.474 116.682 119.070 0.143 0.000 2.456 157 H HA 0.067 4.622 4.556 -0.001 0.000 0.296 157 H C 1.533 176.912 175.328 0.085 0.000 1.079 157 H CA 1.161 57.271 56.048 0.103 0.000 1.322 157 H CB -0.314 29.464 29.762 0.027 0.000 1.388 157 H HN 0.180 nan 8.280 nan 0.000 0.538 158 V N 0.473 120.115 119.914 -0.453 0.000 2.374 158 V HA -0.128 3.991 4.120 -0.001 0.000 0.241 158 V C 2.447 178.440 176.094 -0.168 0.000 1.034 158 V CA 1.060 63.133 62.300 -0.379 0.000 1.037 158 V CB 0.104 31.649 31.823 -0.464 0.000 0.682 158 V HN 0.361 nan 8.190 nan 0.000 0.463 159 V N -1.352 118.455 119.914 -0.178 0.000 2.346 159 V HA -0.179 3.940 4.120 -0.001 0.000 0.244 159 V C 2.104 178.064 176.094 -0.223 0.000 1.037 159 V CA 1.726 63.875 62.300 -0.252 0.000 1.029 159 V CB -0.707 30.859 31.823 -0.429 0.000 0.663 159 V HN 0.610 nan 8.190 nan 0.000 0.454 160 W N 0.118 121.436 121.300 0.030 0.000 2.358 160 W HA -0.061 4.599 4.660 -0.001 0.000 0.303 160 W C -0.081 176.437 176.519 -0.002 0.000 1.208 160 W CA 1.177 58.525 57.345 0.005 0.000 1.274 160 W CB -1.902 27.625 29.460 0.111 0.000 1.138 160 W HN 0.329 nan 8.180 nan 0.000 0.515 161 P HA -0.214 nan 4.420 nan 0.000 0.218 161 P C 1.399 178.741 177.300 0.070 0.000 1.149 161 P CA 1.697 64.871 63.100 0.124 0.000 0.817 161 P CB -0.262 31.502 31.700 0.107 0.000 0.785 162 H N 0.039 119.081 119.070 -0.046 0.000 2.321 162 H HA -0.104 4.452 4.556 -0.001 0.000 0.300 162 H C 1.625 176.895 175.328 -0.097 0.000 1.087 162 H CA 2.190 58.188 56.048 -0.084 0.000 1.319 162 H CB -0.072 29.617 29.762 -0.121 0.000 1.379 162 H HN -0.026 nan 8.280 nan 0.000 0.501 163 V N -0.920 118.932 119.914 -0.105 0.000 2.535 163 V HA -0.063 4.056 4.120 -0.001 0.000 0.246 163 V C 2.347 178.375 176.094 -0.110 0.000 1.045 163 V CA 1.020 63.219 62.300 -0.168 0.000 1.058 163 V CB -0.558 31.128 31.823 -0.229 0.000 0.689 163 V HN 0.241 nan 8.190 nan 0.000 0.461 164 L N 1.170 122.376 121.223 -0.028 0.000 2.477 164 L HA 0.586 4.926 4.340 -0.001 0.000 0.220 164 L C 1.277 178.084 176.870 -0.104 0.000 1.106 164 L CA 0.696 55.516 54.840 -0.032 0.000 0.851 164 L CB -0.695 41.389 42.059 0.042 0.000 0.994 164 L HN 0.697 nan 8.230 nan 0.000 0.462 165 G N -0.222 108.529 108.800 -0.082 0.000 2.663 165 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.686 165 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.686 165 G C 0.398 175.274 174.900 -0.039 0.000 1.288 165 G CA -0.122 44.927 45.100 -0.085 0.000 0.836 165 G HN -0.005 nan 8.290 nan 0.000 0.584 166 S N -0.404 115.275 115.700 -0.035 0.000 2.359 166 S HA -0.143 4.327 4.470 -0.001 0.000 0.224 166 S C 1.961 176.565 174.600 0.007 0.000 1.035 166 S CA 2.363 60.560 58.200 -0.006 0.000 1.018 166 S CB -0.415 62.776 63.200 -0.016 0.000 0.876 166 S HN 0.656 nan 8.310 nan 0.000 0.448 167 N N -0.297 118.389 118.700 -0.024 0.000 2.305 167 N HA 0.099 4.838 4.740 -0.001 0.000 0.179 167 N C 2.140 177.656 175.510 0.011 0.000 1.019 167 N CA 0.434 53.477 53.050 -0.012 0.000 0.869 167 N CB -0.037 38.419 38.487 -0.051 0.000 1.000 167 N HN 0.316 nan 8.380 nan 0.000 0.431 168 R N 0.720 121.183 120.500 -0.062 0.000 2.096 168 R HA -0.048 4.291 4.340 -0.001 0.000 0.235 168 R C 2.377 178.765 176.300 0.147 0.000 1.127 168 R CA 1.281 57.353 56.100 -0.047 0.000 0.968 168 R CB -0.355 29.749 30.300 -0.327 0.000 0.861 168 R HN 0.216 nan 8.270 nan 0.000 0.440 169 G N 0.610 109.484 108.800 0.124 0.000 2.404 169 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.215 169 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.215 169 G C 1.376 176.430 174.900 0.256 0.000 1.174 169 G CA 0.328 45.563 45.100 0.225 0.000 0.780 169 G HN 0.220 nan 8.290 nan 0.000 0.537 170 R N -1.093 119.508 120.500 0.169 0.000 2.092 170 R HA -0.034 4.305 4.340 -0.001 0.000 0.231 170 R C 2.308 178.680 176.300 0.120 0.000 1.119 170 R CA 1.213 57.382 56.100 0.114 0.000 0.970 170 R CB -0.477 29.860 30.300 0.062 0.000 0.864 170 R HN 0.535 nan 8.270 nan 0.000 0.440 171 Y N 0.487 120.816 120.300 0.049 0.000 2.200 171 Y HA -0.246 4.303 4.550 -0.001 0.000 0.290 171 Y C 2.044 177.988 175.900 0.073 0.000 1.137 171 Y CA 1.419 59.543 58.100 0.040 0.000 1.163 171 Y CB -0.366 38.122 38.460 0.046 0.000 0.988 171 Y HN -0.007 nan 8.280 nan 0.000 0.518 172 F N 0.657 120.668 119.950 0.101 0.000 2.126 172 F HA -0.253 4.273 4.527 -0.001 0.000 0.299 172 F C 1.672 177.375 175.800 -0.162 0.000 1.096 172 F CA 1.864 59.833 58.000 -0.053 0.000 1.255 172 F CB -0.534 38.426 39.000 -0.067 0.000 0.997 172 F HN 0.069 nan 8.300 nan 0.000 0.479 173 L N -0.403 120.764 121.223 -0.094 0.000 2.313 173 L HA -0.112 4.227 4.340 -0.001 0.000 0.214 173 L C 2.089 178.841 176.870 -0.196 0.000 1.119 173 L CA 0.523 55.258 54.840 -0.175 0.000 0.809 173 L CB -0.398 41.684 42.059 0.039 0.000 0.933 173 L HN 0.265 nan 8.230 nan 0.000 0.449 174 L N -1.046 120.032 121.223 -0.242 0.000 2.357 174 L HA -0.005 4.334 4.340 -0.001 0.000 0.211 174 L C 2.391 179.166 176.870 -0.158 0.000 1.075 174 L CA 1.138 55.799 54.840 -0.298 0.000 0.830 174 L CB -0.267 41.583 42.059 -0.347 0.000 0.996 174 L HN 0.314 nan 8.230 nan 0.000 0.467 175 T N -4.336 110.026 114.554 -0.321 0.000 3.040 175 T HA 0.205 4.554 4.350 -0.001 0.000 0.250 175 T C 1.450 175.998 174.700 -0.253 0.000 1.058 175 T CA 0.480 62.382 62.100 -0.329 0.000 0.988 175 T CB 0.621 69.086 68.868 -0.671 0.000 0.993 175 T HN 0.361 nan 8.240 nan 0.000 0.519 176 G N 1.649 110.275 108.800 -0.291 0.000 2.168 176 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.257 176 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.257 176 G C -0.107 174.641 174.900 -0.252 0.000 0.997 176 G CA 0.325 45.259 45.100 -0.277 0.000 0.708 176 G HN 0.914 nan 8.290 nan 0.000 0.520 177 Q N 0.288 119.932 119.800 -0.259 0.000 2.304 177 Q HA 0.142 4.481 4.340 -0.001 0.000 0.315 177 Q C 0.320 176.316 176.000 -0.006 0.000 1.075 177 Q CA 0.663 56.431 55.803 -0.057 0.000 0.988 177 Q CB 0.266 29.086 28.738 0.136 0.000 1.146 177 Q HN 0.602 nan 8.270 nan 0.000 0.383 178 E N 4.671 124.901 120.200 0.051 0.000 2.146 178 E HA 0.249 4.599 4.350 -0.001 0.000 0.282 178 E C -1.095 175.579 176.600 0.124 0.000 0.989 178 E CA -0.470 55.982 56.400 0.087 0.000 0.799 178 E CB 0.665 30.386 29.700 0.036 0.000 1.088 178 E HN 0.576 nan 8.360 nan 0.000 0.397 179 L N 5.157 126.489 121.223 0.180 0.000 2.260 179 L HA 0.233 4.572 4.340 -0.001 0.000 0.289 179 L C 0.341 177.278 176.870 0.111 0.000 1.057 179 L CA -0.985 53.902 54.840 0.077 0.000 0.811 179 L CB 0.477 42.541 42.059 0.008 0.000 1.184 179 L HN 0.638 nan 8.230 nan 0.000 0.429 180 D N 2.752 123.170 120.400 0.031 0.000 2.414 180 D HA 0.167 4.806 4.640 -0.001 0.000 0.251 180 D C 1.007 177.344 176.300 0.061 0.000 1.252 180 D CA -0.137 53.883 54.000 0.033 0.000 0.999 180 D CB 0.954 41.757 40.800 0.005 0.000 1.093 180 D HN 0.437 nan 8.370 nan 0.000 0.515 181 A N -0.138 122.715 122.820 0.056 0.000 1.898 181 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 181 A C 2.164 179.775 177.584 0.045 0.000 1.181 181 A CA 1.040 53.132 52.037 0.092 0.000 0.620 181 A CB -0.460 18.577 19.000 0.062 0.000 0.819 181 A HN 0.535 nan 8.150 nan 0.000 0.442 182 R N -0.829 119.675 120.500 0.008 0.000 2.148 182 R HA -0.039 4.300 4.340 -0.001 0.000 0.223 182 R C 1.941 178.207 176.300 -0.056 0.000 1.088 182 R CA 1.533 57.625 56.100 -0.012 0.000 0.985 182 R CB -0.606 29.690 30.300 -0.006 0.000 0.880 182 R HN 0.509 nan 8.270 nan 0.000 0.451 183 T N 1.127 115.612 114.554 -0.115 0.000 2.812 183 T HA -0.026 4.323 4.350 -0.001 0.000 0.264 183 T C 2.016 176.475 174.700 -0.401 0.000 1.042 183 T CA 1.215 63.135 62.100 -0.300 0.000 1.140 183 T CB -0.113 68.534 68.868 -0.368 0.000 0.870 183 T HN 0.313 nan 8.240 nan 0.000 0.445 184 A N 1.387 124.073 122.820 -0.223 0.000 1.940 184 A HA -0.030 4.290 4.320 -0.001 0.000 0.219 184 A C 2.229 179.768 177.584 -0.074 0.000 1.176 184 A CA 1.262 53.202 52.037 -0.162 0.000 0.631 184 A CB -0.785 18.174 19.000 -0.068 0.000 0.814 184 A HN 0.403 nan 8.150 nan 0.000 0.446 185 L N 0.248 121.450 121.223 -0.035 0.000 2.017 185 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 185 L C 1.971 178.851 176.870 0.016 0.000 1.073 185 L CA 2.825 57.662 54.840 -0.005 0.000 0.745 185 L CB -0.658 41.404 42.059 0.006 0.000 0.894 185 L HN 0.470 nan 8.230 nan 0.000 0.432 186 D N -2.009 118.404 120.400 0.021 0.000 2.178 186 D HA -0.247 4.392 4.640 -0.001 0.000 0.202 186 D C 1.748 178.165 176.300 0.196 0.000 0.974 186 D CA 1.192 55.242 54.000 0.085 0.000 0.841 186 D CB -0.105 40.747 40.800 0.086 0.000 0.953 186 D HN 0.423 nan 8.370 nan 0.000 0.478 187 Y N -0.235 120.038 120.300 -0.045 0.000 2.561 187 Y HA 0.234 4.783 4.550 -0.001 0.000 0.291 187 Y C 2.175 178.029 175.900 -0.076 0.000 1.141 187 Y CA 0.621 58.685 58.100 -0.060 0.000 1.303 187 Y CB -0.120 38.297 38.460 -0.070 0.000 1.015 187 Y HN 0.152 nan 8.280 nan 0.000 0.547 188 G N -0.755 108.090 108.800 0.075 0.000 2.159 188 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.256 188 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.256 188 G C 1.434 176.303 174.900 -0.051 0.000 0.977 188 G CA 0.579 45.675 45.100 -0.006 0.000 0.652 188 G HN 0.553 nan 8.290 nan 0.000 0.531 189 A N -1.020 121.763 122.820 -0.062 0.000 2.016 189 A HA 0.583 4.902 4.320 -0.001 0.000 0.217 189 A C 1.207 178.685 177.584 -0.177 0.000 1.162 189 A CA 1.732 53.672 52.037 -0.162 0.000 0.662 189 A CB 0.296 19.162 19.000 -0.223 0.000 0.812 189 A HN 1.085 nan 8.150 nan 0.000 0.450 190 V N 0.364 120.210 119.914 -0.112 0.000 2.555 190 V HA 0.194 4.313 4.120 -0.001 0.000 0.302 190 V C 0.283 176.360 176.094 -0.029 0.000 1.038 190 V CA -0.478 61.788 62.300 -0.056 0.000 0.887 190 V CB 1.560 33.384 31.823 0.002 0.000 0.991 190 V HN 0.549 nan 8.190 nan 0.000 0.434 191 N N 2.129 120.818 118.700 -0.019 0.000 2.387 191 N HA 0.132 4.871 4.740 -0.001 0.000 0.176 191 N C -0.148 175.363 175.510 0.001 0.000 1.022 191 N CA 0.335 53.377 53.050 -0.013 0.000 0.883 191 N CB 0.537 39.014 38.487 -0.018 0.000 1.019 191 N HN 0.715 nan 8.380 nan 0.000 0.435 192 E N 0.148 120.356 120.200 0.012 0.000 2.331 192 E HA 0.411 4.760 4.350 -0.001 0.000 0.275 192 E C -1.516 175.103 176.600 0.031 0.000 0.895 192 E CA -0.625 55.787 56.400 0.019 0.000 0.753 192 E CB 3.142 32.853 29.700 0.019 0.000 1.216 192 E HN -0.235 nan 8.360 nan 0.000 0.434 193 V N 3.857 123.790 119.914 0.031 0.000 2.417 193 V HA 0.399 4.518 4.120 -0.001 0.000 0.291 193 V C -0.585 175.529 176.094 0.033 0.000 1.024 193 V CA -0.689 61.633 62.300 0.037 0.000 0.861 193 V CB 1.118 32.961 31.823 0.034 0.000 0.985 193 V HN 0.477 nan 8.190 nan 0.000 0.436 194 L N 3.068 124.313 121.223 0.037 0.000 2.333 194 L HA 0.601 4.940 4.340 -0.001 0.000 0.263 194 L C 0.614 177.506 176.870 0.036 0.000 1.014 194 L CA -0.312 54.550 54.840 0.036 0.000 0.820 194 L CB 2.379 44.463 42.059 0.043 0.000 1.352 194 L HN 0.810 nan 8.230 nan 0.000 0.421 195 S N -0.088 115.632 115.700 0.033 0.000 2.569 195 S HA -0.017 4.452 4.470 -0.001 0.000 0.274 195 S C 1.019 175.643 174.600 0.039 0.000 1.353 195 S CA -0.033 58.187 58.200 0.033 0.000 1.023 195 S CB 0.930 64.148 63.200 0.030 0.000 0.876 195 S HN 0.649 nan 8.310 nan 0.000 0.540 196 E N 1.196 121.419 120.200 0.039 0.000 2.118 196 E HA -0.222 4.127 4.350 -0.001 0.000 0.195 196 E C 2.275 178.906 176.600 0.052 0.000 0.992 196 E CA 2.002 58.429 56.400 0.046 0.000 0.804 196 E CB -0.269 29.457 29.700 0.042 0.000 0.741 196 E HN 0.800 nan 8.360 nan 0.000 0.458 197 Q N 0.105 119.933 119.800 0.045 0.000 2.245 197 Q HA -0.112 4.227 4.340 -0.001 0.000 0.201 197 Q C 1.431 177.464 176.000 0.055 0.000 0.955 197 Q CA 1.385 57.216 55.803 0.047 0.000 0.870 197 Q CB -0.213 28.547 28.738 0.037 0.000 0.945 197 Q HN 0.425 nan 8.270 nan 0.000 0.461 198 E N 0.562 120.794 120.200 0.052 0.000 2.435 198 E HA -0.003 4.346 4.350 -0.001 0.000 0.195 198 E C 1.814 178.456 176.600 0.071 0.000 1.029 198 E CA 0.072 56.507 56.400 0.057 0.000 0.865 198 E CB 0.077 29.805 29.700 0.046 0.000 0.833 198 E HN 0.164 nan 8.360 nan 0.000 0.510 199 L N 0.841 122.108 121.223 0.072 0.000 1.976 199 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 199 L C 1.941 178.868 176.870 0.095 0.000 1.071 199 L CA 1.725 56.611 54.840 0.076 0.000 0.746 199 L CB -0.359 41.744 42.059 0.075 0.000 0.890 199 L HN 0.138 nan 8.230 nan 0.000 0.432 200 L N -0.585 120.713 121.223 0.125 0.000 2.056 200 L HA -0.117 4.222 4.340 -0.001 0.000 0.207 200 L C -0.102 176.938 176.870 0.283 0.000 1.078 200 L CA 1.234 56.186 54.840 0.187 0.000 0.749 200 L CB -1.742 40.461 42.059 0.239 0.000 0.901 200 L HN 0.267 nan 8.230 nan 0.000 0.433 201 P HA -0.209 nan 4.420 nan 0.000 0.216 201 P C 1.337 178.754 177.300 0.194 0.000 1.153 201 P CA 1.256 64.488 63.100 0.220 0.000 0.858 201 P CB -0.022 31.750 31.700 0.121 0.000 0.789 202 R N 0.357 120.934 120.500 0.129 0.000 2.075 202 R HA -0.021 4.319 4.340 -0.001 0.000 0.232 202 R C 2.112 178.458 176.300 0.077 0.000 1.126 202 R CA 1.887 58.042 56.100 0.091 0.000 0.963 202 R CB -1.567 28.770 30.300 0.062 0.000 0.858 202 R HN 0.045 nan 8.270 nan 0.000 0.435 203 A N -0.514 122.335 122.820 0.049 0.000 1.892 203 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 203 A C 2.194 179.726 177.584 -0.087 0.000 1.188 203 A CA 1.650 53.656 52.037 -0.052 0.000 0.631 203 A CB -1.221 17.704 19.000 -0.126 0.000 0.822 203 A HN 0.601 nan 8.150 nan 0.000 0.447 204 W N -0.245 121.071 121.300 0.027 0.000 2.358 204 W HA -0.109 4.550 4.660 -0.001 0.000 0.303 204 W C 2.395 178.922 176.519 0.014 0.000 1.208 204 W CA 1.365 58.722 57.345 0.020 0.000 1.274 204 W CB -0.064 29.407 29.460 0.019 0.000 1.138 204 W HN 0.569 nan 8.180 nan 0.000 0.515 205 E N 0.526 120.871 120.200 0.242 0.000 2.051 205 E HA -0.229 4.120 4.350 -0.001 0.000 0.192 205 E C 2.017 178.670 176.600 0.089 0.000 0.991 205 E CA 1.535 58.022 56.400 0.144 0.000 0.799 205 E CB -0.462 29.302 29.700 0.106 0.000 0.748 205 E HN 0.259 nan 8.360 nan 0.000 0.449 206 L N 0.459 121.716 121.223 0.057 0.000 2.056 206 L HA -0.123 4.216 4.340 -0.001 0.000 0.207 206 L C 2.740 179.617 176.870 0.012 0.000 1.078 206 L CA 1.040 55.894 54.840 0.023 0.000 0.749 206 L CB -0.467 41.595 42.059 0.005 0.000 0.901 206 L HN 0.228 nan 8.230 nan 0.000 0.433 207 A N 0.172 122.988 122.820 -0.006 0.000 1.902 207 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 207 A C 2.379 179.981 177.584 0.030 0.000 1.181 207 A CA 1.528 53.547 52.037 -0.029 0.000 0.623 207 A CB -0.463 18.459 19.000 -0.130 0.000 0.818 207 A HN 0.308 nan 8.150 nan 0.000 0.443 208 R N -0.904 119.652 120.500 0.094 0.000 2.092 208 R HA -0.077 4.262 4.340 -0.001 0.000 0.231 208 R C 2.368 178.702 176.300 0.056 0.000 1.119 208 R CA 1.053 57.214 56.100 0.103 0.000 0.970 208 R CB -0.583 29.804 30.300 0.146 0.000 0.864 208 R HN 0.537 nan 8.270 nan 0.000 0.440 209 G N 1.008 109.835 108.800 0.046 0.000 2.422 209 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.218 209 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.218 209 G C 1.420 176.329 174.900 0.014 0.000 1.146 209 G CA 0.596 45.712 45.100 0.027 0.000 0.769 209 G HN 0.169 nan 8.290 nan 0.000 0.547 210 I N 1.282 121.857 120.570 0.009 0.000 2.252 210 I HA -0.123 4.046 4.170 -0.001 0.000 0.245 210 I C 3.250 179.365 176.117 -0.003 0.000 1.102 210 I CA 0.878 62.176 61.300 -0.003 0.000 1.385 210 I CB -0.204 37.788 38.000 -0.013 0.000 1.064 210 I HN 0.232 nan 8.210 nan 0.000 0.414 211 A N 0.309 123.132 122.820 0.005 0.000 2.076 211 A HA -0.229 4.091 4.320 -0.001 0.000 0.220 211 A C 2.122 179.708 177.584 0.003 0.000 1.160 211 A CA 1.604 53.645 52.037 0.005 0.000 0.653 211 A CB -0.579 18.435 19.000 0.024 0.000 0.801 211 A HN 0.470 nan 8.150 nan 0.000 0.455 212 E N -0.314 119.890 120.200 0.007 0.000 2.274 212 E HA -0.072 4.277 4.350 -0.001 0.000 0.194 212 E C 0.222 176.819 176.600 -0.005 0.000 0.996 212 E CA 0.368 56.771 56.400 0.004 0.000 0.840 212 E CB 0.049 29.754 29.700 0.009 0.000 0.772 212 E HN 0.392 nan 8.360 nan 0.000 0.491 213 K N 1.108 121.502 120.400 -0.009 0.000 2.180 213 K HA 0.116 4.435 4.320 -0.001 0.000 0.251 213 K C -2.447 174.137 176.600 -0.026 0.000 1.014 213 K CA -1.697 54.581 56.287 -0.016 0.000 0.913 213 K CB -0.197 32.293 32.500 -0.017 0.000 1.008 213 K HN -0.178 nan 8.250 nan 0.000 0.490 214 P HA -0.089 nan 4.420 nan 0.000 0.265 214 P C 0.608 177.867 177.300 -0.069 0.000 1.187 214 P CA -0.180 62.894 63.100 -0.043 0.000 0.766 214 P CB 0.416 32.092 31.700 -0.040 0.000 0.820 215 L N 4.916 126.094 121.223 -0.075 0.000 2.026 215 L HA -0.267 4.072 4.340 -0.001 0.000 0.231 215 L C 1.798 178.559 176.870 -0.181 0.000 1.095 215 L CA 2.146 56.924 54.840 -0.104 0.000 0.810 215 L CB -1.368 40.636 42.059 -0.093 0.000 0.909 215 L HN 0.386 nan 8.230 nan 0.000 0.444 216 L N -1.166 119.913 121.223 -0.239 0.000 2.217 216 L HA -0.099 4.240 4.340 -0.001 0.000 0.211 216 L C 2.616 179.237 176.870 -0.415 0.000 1.107 216 L CA 0.864 55.412 54.840 -0.487 0.000 0.783 216 L CB -0.856 40.923 42.059 -0.466 0.000 0.919 216 L HN 0.491 nan 8.230 nan 0.000 0.442 217 A N 0.315 123.028 122.820 -0.177 0.000 1.902 217 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 217 A C 2.401 179.948 177.584 -0.062 0.000 1.181 217 A CA 1.259 53.252 52.037 -0.074 0.000 0.623 217 A CB -0.388 18.590 19.000 -0.037 0.000 0.818 217 A HN 0.290 nan 8.150 nan 0.000 0.443 218 R N -0.669 119.782 120.500 -0.082 0.000 2.073 218 R HA -0.110 4.229 4.340 -0.001 0.000 0.234 218 R C 2.506 178.773 176.300 -0.054 0.000 1.134 218 R CA 1.721 57.786 56.100 -0.057 0.000 0.952 218 R CB -0.316 29.948 30.300 -0.061 0.000 0.850 218 R HN 0.501 nan 8.270 nan 0.000 0.433 219 R N -0.577 119.854 120.500 -0.116 0.000 2.075 219 R HA -0.108 4.232 4.340 -0.001 0.000 0.232 219 R C 1.988 178.341 176.300 0.087 0.000 1.126 219 R CA 1.243 57.300 56.100 -0.072 0.000 0.963 219 R CB -0.226 29.967 30.300 -0.178 0.000 0.858 219 R HN 0.264 nan 8.270 nan 0.000 0.435 220 Y N 0.324 120.614 120.300 -0.017 0.000 2.457 220 Y HA 0.110 4.660 4.550 -0.001 0.000 0.292 220 Y C 2.300 178.188 175.900 -0.020 0.000 1.125 220 Y CA -0.119 57.971 58.100 -0.017 0.000 1.254 220 Y CB -0.793 37.659 38.460 -0.014 0.000 1.012 220 Y HN 0.081 nan 8.280 nan 0.000 0.555 221 A N 0.545 123.434 122.820 0.116 0.000 1.902 221 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 221 A C 2.376 179.982 177.584 0.036 0.000 1.181 221 A CA 1.969 54.039 52.037 0.055 0.000 0.623 221 A CB -0.518 18.495 19.000 0.023 0.000 0.818 221 A HN 0.326 nan 8.150 nan 0.000 0.443 222 R N 0.231 120.751 120.500 0.033 0.000 2.073 222 R HA -0.106 4.233 4.340 -0.001 0.000 0.234 222 R C 2.100 178.407 176.300 0.013 0.000 1.134 222 R CA 2.263 58.368 56.100 0.009 0.000 0.952 222 R CB -0.489 29.810 30.300 -0.002 0.000 0.850 222 R HN 0.484 nan 8.270 nan 0.000 0.433 223 K N -0.116 120.312 120.400 0.046 0.000 2.057 223 K HA -0.091 4.229 4.320 -0.001 0.000 0.207 223 K C 1.755 178.351 176.600 -0.007 0.000 1.049 223 K CA 1.661 57.961 56.287 0.022 0.000 0.931 223 K CB -0.030 32.501 32.500 0.052 0.000 0.714 223 K HN 0.252 nan 8.250 nan 0.000 0.440 224 V N -1.300 118.615 119.914 0.003 0.000 3.129 224 V HA 0.002 4.122 4.120 -0.001 0.000 0.259 224 V C 1.588 177.674 176.094 -0.014 0.000 1.116 224 V CA 1.007 63.298 62.300 -0.014 0.000 1.127 224 V CB -0.331 31.487 31.823 -0.009 0.000 0.742 224 V HN 0.186 nan 8.190 nan 0.000 0.474 225 L N 1.287 122.504 121.223 -0.010 0.000 2.477 225 L HA 0.107 4.446 4.340 -0.001 0.000 0.220 225 L C 2.221 179.079 176.870 -0.020 0.000 1.106 225 L CA 1.198 56.030 54.840 -0.014 0.000 0.851 225 L CB -0.243 41.808 42.059 -0.014 0.000 0.994 225 L HN 0.567 nan 8.230 nan 0.000 0.462 226 T N -4.685 109.851 114.554 -0.029 0.000 3.145 226 T HA 0.133 4.482 4.350 -0.001 0.000 0.255 226 T C 1.736 176.404 174.700 -0.052 0.000 1.039 226 T CA -0.464 61.609 62.100 -0.045 0.000 0.928 226 T CB 0.108 68.941 68.868 -0.059 0.000 1.029 226 T HN 0.039 nan 8.240 nan 0.000 0.554 227 R N 1.218 121.694 120.500 -0.039 0.000 2.073 227 R HA -0.051 4.288 4.340 -0.001 0.000 0.234 227 R C 2.380 178.649 176.300 -0.051 0.000 1.134 227 R CA 1.523 57.598 56.100 -0.043 0.000 0.952 227 R CB -0.514 29.766 30.300 -0.033 0.000 0.850 227 R HN 0.411 nan 8.270 nan 0.000 0.433 228 Q N 0.788 120.567 119.800 -0.036 0.000 2.083 228 Q HA -0.062 4.277 4.340 -0.001 0.000 0.198 228 Q C 1.936 177.842 176.000 -0.157 0.000 0.969 228 Q CA 1.031 56.812 55.803 -0.037 0.000 0.838 228 Q CB -0.466 28.309 28.738 0.061 0.000 0.900 228 Q HN 0.136 nan 8.270 nan 0.000 0.436 229 L N 0.619 121.702 121.223 -0.234 0.000 2.042 229 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 229 L C 2.093 178.814 176.870 -0.248 0.000 1.076 229 L CA 1.899 56.499 54.840 -0.400 0.000 0.749 229 L CB -0.553 41.325 42.059 -0.302 0.000 0.893 229 L HN 0.176 nan 8.230 nan 0.000 0.432 230 R N -1.073 119.334 120.500 -0.156 0.000 2.096 230 R HA -0.174 4.165 4.340 -0.001 0.000 0.235 230 R C 2.407 178.645 176.300 -0.103 0.000 1.127 230 R CA 1.529 57.560 56.100 -0.116 0.000 0.968 230 R CB -0.411 29.838 30.300 -0.084 0.000 0.861 230 R HN 0.408 nan 8.270 nan 0.000 0.440 231 R N 1.175 121.615 120.500 -0.100 0.000 2.066 231 R HA -0.111 4.228 4.340 -0.001 0.000 0.232 231 R C 2.144 178.393 176.300 -0.086 0.000 1.131 231 R CA 1.908 57.962 56.100 -0.076 0.000 0.955 231 R CB -0.199 30.067 30.300 -0.058 0.000 0.851 231 R HN 0.227 nan 8.270 nan 0.000 0.432 232 V N -1.200 118.637 119.914 -0.129 0.000 2.548 232 V HA -0.130 3.990 4.120 -0.001 0.000 0.249 232 V C 2.373 178.387 176.094 -0.132 0.000 1.055 232 V CA 1.485 63.707 62.300 -0.130 0.000 1.065 232 V CB -0.680 31.041 31.823 -0.171 0.000 0.681 232 V HN 0.230 nan 8.190 nan 0.000 0.462 233 M N 1.400 120.909 119.600 -0.153 0.000 2.117 233 M HA -0.091 4.388 4.480 -0.001 0.000 0.262 233 M C 2.078 178.340 176.300 -0.063 0.000 1.065 233 M CA 2.346 57.573 55.300 -0.122 0.000 1.114 233 M CB -0.644 31.883 32.600 -0.122 0.000 1.361 233 M HN 0.519 nan 8.290 nan 0.000 0.408 234 E N -0.093 120.074 120.200 -0.055 0.000 2.110 234 E HA -0.088 4.261 4.350 -0.001 0.000 0.193 234 E C 1.796 178.390 176.600 -0.010 0.000 0.988 234 E CA 1.760 58.144 56.400 -0.027 0.000 0.804 234 E CB -0.432 29.250 29.700 -0.029 0.000 0.745 234 E HN 0.511 nan 8.360 nan 0.000 0.458 235 A N 0.360 123.169 122.820 -0.018 0.000 1.902 235 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 235 A C 1.542 179.142 177.584 0.026 0.000 1.181 235 A CA 1.987 54.024 52.037 -0.001 0.000 0.623 235 A CB -0.255 18.738 19.000 -0.012 0.000 0.818 235 A HN 0.295 nan 8.150 nan 0.000 0.443 236 D N -2.094 118.322 120.400 0.028 0.000 2.489 236 D HA 0.102 4.741 4.640 -0.001 0.000 0.231 236 D C 1.579 178.015 176.300 0.227 0.000 1.114 236 D CA -0.032 54.031 54.000 0.104 0.000 0.842 236 D CB 0.041 40.873 40.800 0.053 0.000 1.133 236 D HN 0.267 nan 8.370 nan 0.000 0.506 237 L N 1.749 123.050 121.223 0.129 0.000 1.976 237 L HA -0.149 4.190 4.340 -0.001 0.000 0.209 237 L C 2.234 179.233 176.870 0.215 0.000 1.071 237 L CA 2.236 57.199 54.840 0.204 0.000 0.746 237 L CB -0.996 41.121 42.059 0.097 0.000 0.890 237 L HN 0.031 nan 8.230 nan 0.000 0.432 238 S N -0.744 115.038 115.700 0.136 0.000 2.399 238 S HA -0.247 4.222 4.470 -0.001 0.000 0.231 238 S C 2.160 176.832 174.600 0.120 0.000 1.022 238 S CA 1.422 59.693 58.200 0.119 0.000 0.983 238 S CB -1.298 61.955 63.200 0.088 0.000 0.803 238 S HN 0.522 nan 8.310 nan 0.000 0.480 239 L N 1.810 123.112 121.223 0.131 0.000 2.013 239 L HA -0.016 4.323 4.340 -0.001 0.000 0.212 239 L C 2.596 179.559 176.870 0.155 0.000 1.073 239 L CA 1.890 56.826 54.840 0.160 0.000 0.753 239 L CB -1.116 41.024 42.059 0.136 0.000 0.890 239 L HN 0.473 nan 8.230 nan 0.000 0.432 240 G N -0.455 108.357 108.800 0.020 0.000 2.408 240 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.217 240 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.217 240 G C 1.547 176.393 174.900 -0.089 0.000 1.150 240 G CA 0.904 45.830 45.100 -0.290 0.000 0.776 240 G HN 0.389 nan 8.290 nan 0.000 0.542 241 L N 0.476 121.726 121.223 0.046 0.000 2.109 241 L HA 0.054 4.394 4.340 -0.001 0.000 0.207 241 L C 3.363 180.249 176.870 0.028 0.000 1.086 241 L CA 0.859 55.758 54.840 0.098 0.000 0.760 241 L CB -0.255 41.920 42.059 0.193 0.000 0.910 241 L HN 0.296 nan 8.230 nan 0.000 0.437 242 A N -0.545 122.286 122.820 0.018 0.000 1.898 242 A HA -0.245 4.074 4.320 -0.001 0.000 0.216 242 A C 1.961 179.429 177.584 -0.193 0.000 1.181 242 A CA 1.673 53.662 52.037 -0.079 0.000 0.620 242 A CB -0.771 18.180 19.000 -0.082 0.000 0.819 242 A HN 0.424 nan 8.150 nan 0.000 0.442 243 H N -0.851 118.135 119.070 -0.140 0.000 2.357 243 H HA -0.066 4.489 4.556 -0.001 0.000 0.301 243 H C 2.074 177.263 175.328 -0.232 0.000 1.082 243 H CA 1.584 57.534 56.048 -0.164 0.000 1.342 243 H CB -0.036 29.644 29.762 -0.137 0.000 1.389 243 H HN 0.703 nan 8.280 nan 0.000 0.511 244 E N 0.574 120.692 120.200 -0.137 0.000 2.058 244 E HA -0.235 4.114 4.350 -0.001 0.000 0.194 244 E C 2.344 178.561 176.600 -0.638 0.000 0.997 244 E CA 0.980 57.222 56.400 -0.264 0.000 0.801 244 E CB -0.111 29.487 29.700 -0.171 0.000 0.746 244 E HN 0.485 nan 8.360 nan 0.000 0.450 245 A N 1.120 123.408 122.820 -0.886 0.000 1.883 245 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 245 A C 2.248 179.302 177.584 -0.884 0.000 1.186 245 A CA 1.453 52.575 52.037 -1.524 0.000 0.624 245 A CB -0.822 17.676 19.000 -0.836 0.000 0.822 245 A HN 0.336 nan 8.150 nan 0.000 0.444 246 L N -0.856 120.083 121.223 -0.472 0.000 2.012 246 L HA -0.236 4.103 4.340 -0.001 0.000 0.210 246 L C 3.104 179.834 176.870 -0.233 0.000 1.073 246 L CA 1.254 55.920 54.840 -0.290 0.000 0.748 246 L CB -0.478 41.450 42.059 -0.218 0.000 0.891 246 L HN 0.458 nan 8.230 nan 0.000 0.431 247 A N -0.410 122.279 122.820 -0.218 0.000 1.930 247 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 247 A C 2.480 179.981 177.584 -0.138 0.000 1.175 247 A CA 1.546 53.502 52.037 -0.134 0.000 0.627 247 A CB -0.642 18.308 19.000 -0.084 0.000 0.815 247 A HN 0.407 nan 8.150 nan 0.000 0.443 248 A N -0.119 122.567 122.820 -0.224 0.000 1.930 248 A HA -0.011 4.308 4.320 -0.001 0.000 0.217 248 A C 2.049 179.624 177.584 -0.015 0.000 1.175 248 A CA 1.390 53.375 52.037 -0.086 0.000 0.627 248 A CB -0.542 18.452 19.000 -0.010 0.000 0.815 248 A HN 0.484 nan 8.150 nan 0.000 0.443 249 I N -0.436 120.069 120.570 -0.108 0.000 2.394 249 I HA -0.186 3.983 4.170 -0.001 0.000 0.251 249 I C 2.033 178.141 176.117 -0.016 0.000 1.136 249 I CA 1.488 62.780 61.300 -0.015 0.000 1.425 249 I CB -0.269 37.700 38.000 -0.052 0.000 1.079 249 I HN 0.269 nan 8.210 nan 0.000 0.425 250 D N 1.068 121.439 120.400 -0.048 0.000 2.219 250 D HA -0.133 4.506 4.640 -0.001 0.000 0.205 250 D C 2.231 178.519 176.300 -0.020 0.000 0.970 250 D CA 0.916 54.895 54.000 -0.034 0.000 0.851 250 D CB -0.010 40.763 40.800 -0.044 0.000 0.943 250 D HN 0.229 nan 8.370 nan 0.000 0.488 251 L N -0.585 120.628 121.223 -0.017 0.000 2.261 251 L HA 0.012 4.352 4.340 -0.001 0.000 0.216 251 L C 1.467 178.335 176.870 -0.004 0.000 1.114 251 L CA 0.809 55.642 54.840 -0.013 0.000 0.777 251 L CB -0.505 41.549 42.059 -0.009 0.000 0.910 251 L HN 0.074 nan 8.230 nan 0.000 0.440 252 G N 0.000 108.805 108.800 0.008 0.000 5.446 252 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 252 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 252 G CA 0.000 45.106 45.100 0.011 0.000 0.502 252 G HN 0.000 nan 8.290 nan 0.000 0.925