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 3csy_1_B DATA FIRST_RESID 1 DATA SEQUENCE ELVXTQSPDS LAVSLGERAT INcKSSSNNK SYLAWYQQKP GQPPKLLIYW DATA SEQUENCE ASTRESGVPD RFSGSGSGTD FTLTISSLQA EDVAVYYcQQ YYSAPLTFGG DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LRSPVTKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.608 176.600 0.013 0.000 1.382 1 E CA 0.000 56.410 56.400 0.017 0.000 0.976 1 E CB 0.000 29.711 29.700 0.018 0.000 0.812 2 L N 3.552 124.780 121.223 0.009 0.000 2.499 2 L HA 0.219 4.559 4.340 -0.000 0.000 0.273 2 L C 0.126 176.998 176.870 0.004 0.000 1.195 2 L CA 0.563 55.401 54.840 -0.003 0.000 0.882 2 L CB 0.786 42.834 42.059 -0.019 0.000 1.133 2 L HN 0.367 nan 8.230 nan 0.000 0.483 6 Q N 1.350 121.218 119.800 0.113 0.000 2.312 6 Q HA 0.728 5.068 4.340 -0.000 0.000 0.236 6 Q C -0.004 176.076 176.000 0.133 0.000 0.965 6 Q CA -0.744 55.149 55.803 0.150 0.000 0.894 6 Q CB 1.412 30.253 28.738 0.172 0.000 1.225 6 Q HN 0.630 nan 8.270 nan 0.000 0.478 7 S N 1.132 116.920 115.700 0.146 0.000 2.566 7 S HA 0.568 5.038 4.470 -0.000 0.000 0.273 7 S C -2.813 171.849 174.600 0.103 0.000 1.157 7 S CA -1.281 56.984 58.200 0.109 0.000 0.938 7 S CB 1.690 64.947 63.200 0.094 0.000 1.087 7 S HN 0.367 nan 8.310 nan 0.000 0.474 8 P HA 0.485 nan 4.420 nan 0.000 0.283 8 P C -0.030 177.316 177.300 0.076 0.000 1.278 8 P CA -0.315 62.827 63.100 0.071 0.000 0.834 8 P CB 0.828 32.561 31.700 0.056 0.000 1.150 9 D N -0.416 120.025 120.400 0.068 0.000 2.137 9 D HA -0.104 4.536 4.640 -0.000 0.000 0.193 9 D C 1.018 177.359 176.300 0.068 0.000 0.993 9 D CA 1.663 55.703 54.000 0.067 0.000 0.846 9 D CB -0.566 40.270 40.800 0.060 0.000 0.990 9 D HN 0.327 nan 8.370 nan 0.000 0.448 10 S N -1.079 114.660 115.700 0.065 0.000 2.713 10 S HA 0.574 5.044 4.470 -0.000 0.000 0.283 10 S C -0.914 173.728 174.600 0.071 0.000 1.161 10 S CA -0.663 57.581 58.200 0.073 0.000 0.999 10 S CB 0.854 64.097 63.200 0.072 0.000 1.039 10 S HN 0.150 nan 8.310 nan 0.000 0.548 11 L N 2.075 123.346 121.223 0.080 0.000 2.847 11 L HA 0.672 5.012 4.340 -0.000 0.000 0.261 11 L C -1.323 175.596 176.870 0.082 0.000 0.926 11 L CA 0.005 54.886 54.840 0.068 0.000 1.010 11 L CB 0.897 42.987 42.059 0.052 0.000 1.538 11 L HN 0.752 nan 8.230 nan 0.000 0.465 12 A N 4.587 127.457 122.820 0.083 0.000 2.319 12 A HA 0.890 5.210 4.320 -0.000 0.000 0.310 12 A C -1.466 176.159 177.584 0.068 0.000 1.152 12 A CA -0.536 51.563 52.037 0.103 0.000 0.783 12 A CB 1.731 20.830 19.000 0.165 0.000 1.184 12 A HN 0.644 nan 8.150 nan 0.000 0.474 13 V N 2.136 122.077 119.914 0.044 0.000 2.588 13 V HA 0.324 4.444 4.120 -0.000 0.000 0.304 13 V C 0.446 176.541 176.094 0.001 0.000 1.042 13 V CA -0.634 61.675 62.300 0.014 0.000 0.877 13 V CB 2.089 33.905 31.823 -0.012 0.000 0.996 13 V HN 0.975 nan 8.190 nan 0.000 0.425 14 S N 4.646 120.344 115.700 -0.003 0.000 2.642 14 S HA 0.052 4.522 4.470 -0.000 0.000 0.308 14 S C 0.094 174.674 174.600 -0.033 0.000 1.255 14 S CA 0.002 58.190 58.200 -0.019 0.000 1.057 14 S CB -0.072 63.120 63.200 -0.014 0.000 0.785 14 S HN 0.644 nan 8.310 nan 0.000 0.500 15 L N 3.512 124.709 121.223 -0.044 0.000 2.573 15 L HA 0.290 4.630 4.340 -0.000 0.000 0.290 15 L C 1.345 178.188 176.870 -0.045 0.000 1.247 15 L CA 1.400 56.212 54.840 -0.046 0.000 0.876 15 L CB -0.210 41.819 42.059 -0.050 0.000 1.123 15 L HN 0.949 nan 8.230 nan 0.000 0.505 16 G N 2.343 111.112 108.800 -0.051 0.000 2.268 16 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.240 16 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.240 16 G C 0.369 175.235 174.900 -0.056 0.000 1.010 16 G CA 0.349 45.419 45.100 -0.051 0.000 0.618 16 G HN 0.699 nan 8.290 nan 0.000 0.516 17 E N 0.297 120.465 120.200 -0.053 0.000 2.602 17 E HA 0.607 4.957 4.350 -0.000 0.000 0.255 17 E C 0.922 177.479 176.600 -0.072 0.000 1.268 17 E CA -0.673 55.696 56.400 -0.053 0.000 1.007 17 E CB 0.468 30.145 29.700 -0.040 0.000 1.208 17 E HN 0.522 nan 8.360 nan 0.000 0.584 18 R N -0.181 120.277 120.500 -0.070 0.000 2.596 18 R HA 0.703 5.043 4.340 -0.000 0.000 0.267 18 R C -1.534 174.712 176.300 -0.089 0.000 1.026 18 R CA -0.467 55.579 56.100 -0.091 0.000 1.087 18 R CB 1.378 31.628 30.300 -0.083 0.000 1.132 18 R HN 0.339 nan 8.270 nan 0.000 0.531 19 A N 1.092 123.841 122.820 -0.118 0.000 2.488 19 A HA 0.516 4.836 4.320 -0.000 0.000 0.298 19 A C -0.997 176.500 177.584 -0.145 0.000 1.044 19 A CA -0.567 51.401 52.037 -0.115 0.000 0.693 19 A CB 1.877 20.803 19.000 -0.123 0.000 1.272 19 A HN 0.918 nan 8.150 nan 0.000 0.402 20 T N -0.641 113.844 114.554 -0.116 0.000 2.906 20 T HA 0.863 5.213 4.350 -0.000 0.000 0.295 20 T C -0.546 174.091 174.700 -0.105 0.000 1.075 20 T CA -0.600 61.423 62.100 -0.128 0.000 1.005 20 T CB 1.148 69.968 68.868 -0.081 0.000 1.136 20 T HN 0.666 nan 8.240 nan 0.000 0.498 21 I N 1.283 121.780 120.570 -0.122 0.000 2.894 21 I HA 0.475 4.645 4.170 -0.000 0.000 0.302 21 I C -0.834 175.342 176.117 0.097 0.000 1.188 21 I CA -1.211 60.075 61.300 -0.023 0.000 1.014 21 I CB 2.598 40.565 38.000 -0.055 0.000 1.242 21 I HN 0.587 nan 8.210 nan 0.000 0.430 22 N N 1.672 120.502 118.700 0.217 0.000 2.432 22 N HA 0.619 5.359 4.740 -0.000 0.000 0.292 22 N C -1.590 174.156 175.510 0.394 0.000 1.193 22 N CA -0.315 52.903 53.050 0.279 0.000 0.878 22 N CB 2.459 41.050 38.487 0.174 0.000 1.252 22 N HN 0.581 nan 8.380 nan 0.000 0.520 23 c N 1.170 119.992 118.600 0.370 0.000 2.833 23 c HA 0.380 4.950 4.570 -0.000 0.000 0.383 23 c C -1.313 172.926 174.090 0.250 0.000 1.058 23 c CA -0.747 55.736 56.329 0.256 0.000 1.259 23 c CB -0.266 42.321 42.510 0.128 0.000 1.726 23 c HN 0.578 nan 8.230 nan 0.000 0.484 24 K N 3.851 124.347 120.400 0.160 0.000 2.358 24 K HA 0.595 4.915 4.320 -0.000 0.000 0.260 24 K C -0.227 176.429 176.600 0.094 0.000 0.956 24 K CA -0.054 56.325 56.287 0.153 0.000 0.834 24 K CB 1.989 34.557 32.500 0.114 0.000 1.102 24 K HN 0.792 nan 8.250 nan 0.000 0.431 25 S N 0.679 116.438 115.700 0.098 0.000 2.549 25 S HA 0.177 4.647 4.470 -0.000 0.000 0.297 25 S C 0.889 175.507 174.600 0.029 0.000 1.115 25 S CA -0.769 57.451 58.200 0.034 0.000 1.059 25 S CB 1.788 64.982 63.200 -0.010 0.000 1.046 25 S HN 0.477 nan 8.310 nan 0.000 0.506 26 S N 2.376 118.082 115.700 0.010 0.000 2.441 26 S HA -0.139 4.331 4.470 -0.000 0.000 0.242 26 S C 1.322 175.917 174.600 -0.009 0.000 1.018 26 S CA 1.253 59.456 58.200 0.005 0.000 0.988 26 S CB -0.844 62.357 63.200 0.001 0.000 0.778 26 S HN 1.016 nan 8.310 nan 0.000 0.498 27 S N 0.131 115.846 115.700 0.024 0.000 1.707 27 S HA -0.232 4.238 4.470 -0.000 0.000 0.235 27 S C 0.998 175.591 174.600 -0.011 0.000 0.875 27 S CA 1.602 59.805 58.200 0.006 0.000 1.437 27 S CB -1.283 61.921 63.200 0.006 0.000 1.819 27 S HN 0.615 nan 8.310 nan 0.000 0.531 28 N N 1.462 120.154 118.700 -0.014 0.000 2.322 28 N HA 0.255 4.995 4.740 -0.000 0.000 0.181 28 N C 0.510 175.961 175.510 -0.099 0.000 1.088 28 N CA 0.710 53.711 53.050 -0.082 0.000 0.885 28 N CB -0.260 38.148 38.487 -0.131 0.000 1.013 28 N HN 0.507 nan 8.380 nan 0.000 0.472 29 N N -0.201 118.477 118.700 -0.037 0.000 2.815 29 N HA -0.166 4.574 4.740 -0.000 0.000 0.247 29 N C -1.015 174.469 175.510 -0.044 0.000 1.030 29 N CA 0.800 53.834 53.050 -0.026 0.000 0.881 29 N CB -0.810 37.651 38.487 -0.044 0.000 1.134 29 N HN 0.269 nan 8.380 nan 0.000 0.582 30 K N 0.884 121.227 120.400 -0.094 0.000 2.312 30 K HA 0.242 4.562 4.320 -0.000 0.000 0.287 30 K C -0.135 176.512 176.600 0.078 0.000 1.062 30 K CA -0.017 56.144 56.287 -0.210 0.000 0.934 30 K CB 0.622 32.699 32.500 -0.705 0.000 1.027 30 K HN 0.072 nan 8.250 nan 0.000 0.478 31 S N 3.722 119.519 115.700 0.163 0.000 2.485 31 S HA 0.115 4.585 4.470 -0.000 0.000 0.312 31 S C -0.230 174.556 174.600 0.310 0.000 1.102 31 S CA -0.599 57.807 58.200 0.343 0.000 1.066 31 S CB -0.358 63.153 63.200 0.519 0.000 1.102 31 S HN 0.313 nan 8.310 nan 0.000 0.519 32 Y N 3.498 123.886 120.300 0.146 0.000 2.643 32 Y HA 0.284 4.834 4.550 -0.000 0.000 0.353 32 Y C 0.139 175.861 175.900 -0.297 0.000 1.257 32 Y CA -0.025 57.938 58.100 -0.228 0.000 1.779 32 Y CB -0.406 37.796 38.460 -0.430 0.000 1.495 32 Y HN 0.569 nan 8.280 nan 0.000 0.466 33 L N 2.098 123.342 121.223 0.035 0.000 2.565 33 L HA 0.867 5.207 4.340 -0.000 0.000 0.261 33 L C -1.362 175.576 176.870 0.113 0.000 0.932 33 L CA -0.462 54.360 54.840 -0.030 0.000 0.878 33 L CB 1.404 43.119 42.059 -0.574 0.000 1.333 33 L HN 0.359 nan 8.230 nan 0.000 0.409 34 A N 3.166 125.964 122.820 -0.037 0.000 2.387 34 A HA 0.881 5.201 4.320 -0.000 0.000 0.303 34 A C -2.236 175.104 177.584 -0.406 0.000 1.145 34 A CA -0.486 51.443 52.037 -0.179 0.000 0.801 34 A CB 1.204 19.982 19.000 -0.371 0.000 1.342 34 A HN 0.738 nan 8.150 nan 0.000 0.440 35 W N -0.196 120.916 121.300 -0.315 0.000 2.781 35 W HA 0.625 5.285 4.660 -0.000 0.000 0.333 35 W C -1.356 174.994 176.519 -0.283 0.000 1.047 35 W CA 0.051 57.305 57.345 -0.152 0.000 1.236 35 W CB 1.577 31.034 29.460 -0.005 0.000 1.394 35 W HN 0.628 nan 8.180 nan 0.000 0.466 36 Y N 1.385 121.943 120.300 0.430 0.000 2.487 36 Y HA 0.425 4.975 4.550 -0.000 0.000 0.337 36 Y C 0.104 176.170 175.900 0.277 0.000 1.076 36 Y CA -1.186 57.092 58.100 0.297 0.000 1.115 36 Y CB 2.014 40.636 38.460 0.270 0.000 1.235 36 Y HN 0.264 nan 8.280 nan 0.000 0.468 37 Q N 2.747 122.696 119.800 0.248 0.000 2.333 37 Q HA 0.312 4.652 4.340 -0.000 0.000 0.268 37 Q C -1.532 174.442 176.000 -0.044 0.000 1.007 37 Q CA -0.825 54.925 55.803 -0.089 0.000 0.810 37 Q CB 1.611 30.264 28.738 -0.141 0.000 1.264 37 Q HN 0.783 nan 8.270 nan 0.000 0.452 38 Q N 4.216 123.958 119.800 -0.097 0.000 2.363 38 Q HA 0.333 4.673 4.340 -0.000 0.000 0.265 38 Q C -1.332 174.622 176.000 -0.076 0.000 1.032 38 Q CA -0.525 55.271 55.803 -0.012 0.000 0.746 38 Q CB 1.193 30.022 28.738 0.152 0.000 1.237 38 Q HN 0.503 nan 8.270 nan 0.000 0.475 39 K N 4.027 124.387 120.400 -0.067 0.000 2.144 39 K HA 0.405 4.725 4.320 -0.000 0.000 0.270 39 K C -2.416 174.159 176.600 -0.041 0.000 1.005 39 K CA -1.840 54.410 56.287 -0.061 0.000 0.932 39 K CB 0.555 33.027 32.500 -0.047 0.000 1.021 39 K HN 0.426 nan 8.250 nan 0.000 0.462 40 P HA -0.103 nan 4.420 nan 0.000 0.266 40 P C 0.475 177.755 177.300 -0.033 0.000 1.186 40 P CA 0.749 63.828 63.100 -0.036 0.000 0.767 40 P CB 0.299 31.970 31.700 -0.048 0.000 0.820 41 G N 0.551 109.333 108.800 -0.030 0.000 2.233 41 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.270 41 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.270 41 G C -0.007 174.873 174.900 -0.033 0.000 1.011 41 G CA 0.271 45.352 45.100 -0.031 0.000 0.762 41 G HN 0.694 nan 8.290 nan 0.000 0.511 42 Q N -0.425 119.354 119.800 -0.035 0.000 2.345 42 Q HA 0.483 4.823 4.340 -0.000 0.000 0.275 42 Q C -2.525 173.448 176.000 -0.044 0.000 1.063 42 Q CA -2.056 53.725 55.803 -0.037 0.000 0.819 42 Q CB 2.860 31.579 28.738 -0.031 0.000 1.356 42 Q HN 0.168 nan 8.270 nan 0.000 0.418 43 P HA 0.162 nan 4.420 nan 0.000 0.271 43 P C -2.620 174.646 177.300 -0.057 0.000 1.244 43 P CA -1.000 62.056 63.100 -0.073 0.000 0.793 43 P CB -0.386 31.270 31.700 -0.075 0.000 0.984 44 P HA 0.230 nan 4.420 nan 0.000 0.272 44 P C -0.263 177.054 177.300 0.029 0.000 1.230 44 P CA 0.233 63.319 63.100 -0.024 0.000 0.788 44 P CB 0.453 32.065 31.700 -0.147 0.000 0.949 45 K N 1.455 121.925 120.400 0.117 0.000 2.385 45 K HA 0.518 4.838 4.320 -0.000 0.000 0.248 45 K C -1.353 175.394 176.600 0.245 0.000 0.955 45 K CA -1.012 55.346 56.287 0.119 0.000 0.816 45 K CB 1.118 33.641 32.500 0.038 0.000 1.250 45 K HN 0.234 nan 8.250 nan 0.000 0.434 46 L N 5.634 126.971 121.223 0.189 0.000 2.265 46 L HA 0.258 4.598 4.340 -0.000 0.000 0.288 46 L C -0.057 176.808 176.870 -0.009 0.000 1.058 46 L CA 0.197 55.106 54.840 0.115 0.000 0.809 46 L CB 0.646 42.765 42.059 0.100 0.000 1.179 46 L HN 0.807 nan 8.230 nan 0.000 0.429 47 L N 4.722 125.905 121.223 -0.066 0.000 2.276 47 L HA 0.280 4.620 4.340 -0.000 0.000 0.194 47 L C 0.093 176.932 176.870 -0.052 0.000 1.099 47 L CA 0.073 54.840 54.840 -0.121 0.000 0.800 47 L CB -0.062 41.882 42.059 -0.192 0.000 0.994 47 L HN 0.422 nan 8.230 nan 0.000 0.475 48 I N -0.419 120.156 120.570 0.008 0.000 2.603 48 I HA 0.324 4.494 4.170 -0.000 0.000 0.300 48 I C -0.735 175.418 176.117 0.060 0.000 1.017 48 I CA -0.765 60.556 61.300 0.037 0.000 1.098 48 I CB 1.485 39.592 38.000 0.178 0.000 1.279 48 I HN 0.083 nan 8.210 nan 0.000 0.437 49 Y N 1.060 121.364 120.300 0.006 0.000 2.581 49 Y HA 0.550 5.100 4.550 -0.000 0.000 0.345 49 Y C -0.742 175.251 175.900 0.155 0.000 1.036 49 Y CA -1.619 56.455 58.100 -0.045 0.000 1.042 49 Y CB 0.836 39.127 38.460 -0.282 0.000 1.289 49 Y HN 0.569 nan 8.280 nan 0.000 0.471 50 W N 1.757 123.239 121.300 0.303 0.000 5.538 50 W HA -0.267 4.393 4.660 -0.000 0.000 0.377 50 W C 1.116 177.692 176.519 0.095 0.000 1.406 50 W CA 2.567 59.968 57.345 0.093 0.000 0.940 50 W CB -1.845 27.641 29.460 0.044 0.000 2.536 50 W HN 1.710 nan 8.180 nan 0.000 1.504 51 A N -2.221 120.811 122.820 0.353 0.000 4.152 51 A HA -0.331 3.989 4.320 -0.000 0.000 0.256 51 A C 1.401 179.192 177.584 0.346 0.000 0.844 51 A CA 3.173 55.462 52.037 0.420 0.000 1.324 51 A CB -1.859 17.462 19.000 0.534 0.000 1.032 51 A HN 1.646 nan 8.150 nan 0.000 0.773 52 S N -2.933 112.890 115.700 0.206 0.000 2.933 52 S HA 0.398 4.868 4.470 -0.000 0.000 0.236 52 S C -0.087 174.516 174.600 0.006 0.000 0.836 52 S CA 0.869 59.134 58.200 0.108 0.000 1.298 52 S CB -0.282 62.977 63.200 0.097 0.000 1.243 52 S HN 1.022 nan 8.310 nan 0.000 0.607 53 T N 3.068 117.560 114.554 -0.102 0.000 2.756 53 T HA 0.449 4.799 4.350 -0.000 0.000 0.290 53 T C -0.105 174.379 174.700 -0.360 0.000 0.985 53 T CA -0.418 61.514 62.100 -0.279 0.000 0.955 53 T CB 1.087 69.656 68.868 -0.498 0.000 0.930 53 T HN 0.283 nan 8.240 nan 0.000 0.451 54 R N 2.223 122.624 120.500 -0.165 0.000 2.585 54 R HA 0.094 4.434 4.340 -0.000 0.000 0.275 54 R C 0.537 176.791 176.300 -0.077 0.000 1.018 54 R CA -0.194 55.853 56.100 -0.088 0.000 1.072 54 R CB 0.428 30.723 30.300 -0.007 0.000 0.953 54 R HN 0.564 nan 8.270 nan 0.000 0.419 55 E N 1.684 121.895 120.200 0.018 0.000 2.373 55 E HA -0.013 4.337 4.350 -0.000 0.000 0.263 55 E C -0.749 175.909 176.600 0.097 0.000 1.073 55 E CA -0.171 56.324 56.400 0.157 0.000 0.894 55 E CB 1.050 30.832 29.700 0.137 0.000 1.008 55 E HN 0.416 nan 8.360 nan 0.000 0.420 56 S N 3.046 118.813 115.700 0.112 0.000 2.714 56 S HA 0.274 4.744 4.470 -0.000 0.000 0.318 56 S C 0.909 175.537 174.600 0.047 0.000 1.219 56 S CA 0.939 59.181 58.200 0.070 0.000 1.175 56 S CB -1.238 61.998 63.200 0.060 0.000 0.961 56 S HN 1.136 nan 8.310 nan 0.000 0.518 57 G N 2.883 111.709 108.800 0.042 0.000 2.179 57 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 57 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 57 G C -0.023 174.898 174.900 0.035 0.000 0.990 57 G CA -0.145 44.976 45.100 0.036 0.000 0.646 57 G HN 1.032 nan 8.290 nan 0.000 0.517 58 V N 3.557 123.490 119.914 0.032 0.000 2.461 58 V HA 0.446 4.566 4.120 -0.000 0.000 0.275 58 V C -1.057 175.104 176.094 0.112 0.000 1.047 58 V CA -1.328 60.988 62.300 0.026 0.000 0.955 58 V CB 1.298 33.096 31.823 -0.042 0.000 0.988 58 V HN 0.257 nan 8.190 nan 0.000 0.471 59 P HA 0.052 nan 4.420 nan 0.000 0.267 59 P C 0.205 177.640 177.300 0.224 0.000 1.200 59 P CA -0.088 63.136 63.100 0.207 0.000 0.772 59 P CB 0.600 32.447 31.700 0.245 0.000 0.855 60 D N 2.638 123.103 120.400 0.109 0.000 2.378 60 D HA -0.120 4.520 4.640 -0.000 0.000 0.227 60 D C 1.187 177.500 176.300 0.022 0.000 1.012 60 D CA 0.265 54.307 54.000 0.070 0.000 0.905 60 D CB -0.191 40.629 40.800 0.034 0.000 0.895 60 D HN 0.525 nan 8.370 nan 0.000 0.532 61 R N -0.188 120.296 120.500 -0.026 0.000 2.307 61 R HA 0.085 4.425 4.340 -0.000 0.000 0.199 61 R C -0.007 176.108 176.300 -0.309 0.000 1.000 61 R CA -0.035 55.955 56.100 -0.184 0.000 1.023 61 R CB -0.419 29.721 30.300 -0.268 0.000 0.908 61 R HN -0.019 nan 8.270 nan 0.000 0.473 62 F N 1.860 121.778 119.950 -0.053 0.000 2.408 62 F HA 0.329 4.856 4.527 -0.000 0.000 0.344 62 F C 0.457 176.202 175.800 -0.092 0.000 1.112 62 F CA -0.389 57.560 58.000 -0.083 0.000 1.096 62 F CB 1.734 40.703 39.000 -0.051 0.000 1.129 62 F HN 0.080 nan 8.300 nan 0.000 0.486 63 S N 1.378 117.100 115.700 0.036 0.000 2.618 63 S HA 0.978 5.448 4.470 -0.000 0.000 0.277 63 S C -0.677 173.878 174.600 -0.076 0.000 1.138 63 S CA -0.823 57.369 58.200 -0.013 0.000 0.844 63 S CB 1.921 65.098 63.200 -0.039 0.000 1.127 63 S HN 0.940 nan 8.310 nan 0.000 0.474 64 G N -0.092 108.686 108.800 -0.037 0.000 2.690 64 G HA2 0.778 4.738 3.960 -0.000 0.000 0.291 64 G HA3 0.778 4.738 3.960 -0.000 0.000 0.291 64 G C -1.004 173.936 174.900 0.066 0.000 1.403 64 G CA -0.357 44.731 45.100 -0.020 0.000 0.864 64 G HN 1.674 nan 8.290 nan 0.000 0.480 65 S N -1.477 114.302 115.700 0.132 0.000 2.636 65 S HA 0.958 5.428 4.470 -0.000 0.000 0.268 65 S C -0.012 174.658 174.600 0.117 0.000 1.159 65 S CA 0.098 58.362 58.200 0.106 0.000 0.815 65 S CB 1.445 64.662 63.200 0.029 0.000 1.130 65 S HN 2.744 nan 8.310 nan 0.000 0.471 66 G N -0.077 108.706 108.800 -0.028 0.000 2.462 66 G HA2 0.462 4.422 3.960 -0.000 0.000 0.685 66 G HA3 0.462 4.422 3.960 -0.000 0.000 0.685 66 G C -0.583 174.059 174.900 -0.431 0.000 1.295 66 G CA 0.224 45.148 45.100 -0.294 0.000 0.941 66 G HN 2.449 nan 8.290 nan 0.000 0.554 67 S N -1.640 113.595 115.700 -0.775 0.000 2.578 67 S HA 0.866 5.336 4.470 -0.000 0.000 0.272 67 S C 1.144 175.487 174.600 -0.428 0.000 1.145 67 S CA 0.745 58.672 58.200 -0.455 0.000 0.835 67 S CB 1.254 64.372 63.200 -0.136 0.000 1.104 67 S HN 3.103 nan 8.310 nan 0.000 0.458 68 G N 1.872 110.672 108.800 0.001 0.000 5.206 68 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.328 68 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.328 68 G C 0.986 176.002 174.900 0.193 0.000 1.382 68 G CA 1.786 46.924 45.100 0.062 0.000 0.994 68 G HN 2.196 nan 8.290 nan 0.000 0.800 69 T N -3.218 111.380 114.554 0.072 0.000 2.989 69 T HA 0.379 4.729 4.350 -0.000 0.000 0.250 69 T C 0.179 175.018 174.700 0.233 0.000 0.981 69 T CA 0.928 63.148 62.100 0.199 0.000 0.980 69 T CB 0.812 69.724 68.868 0.073 0.000 1.133 69 T HN 0.403 nan 8.240 nan 0.000 0.489 70 D N 1.184 121.521 120.400 -0.104 0.000 2.349 70 D HA 0.598 5.238 4.640 -0.000 0.000 0.232 70 D C -1.320 174.793 176.300 -0.311 0.000 1.071 70 D CA -0.282 53.690 54.000 -0.047 0.000 0.832 70 D CB 1.221 41.987 40.800 -0.056 0.000 1.086 70 D HN 0.307 nan 8.370 nan 0.000 0.504 71 F N 0.136 120.176 119.950 0.149 0.000 2.588 71 F HA 0.489 5.016 4.527 -0.000 0.000 0.314 71 F C 0.459 176.455 175.800 0.326 0.000 1.069 71 F CA -0.956 57.188 58.000 0.240 0.000 0.931 71 F CB 2.371 41.549 39.000 0.297 0.000 1.260 71 F HN 0.001 nan 8.300 nan 0.000 0.465 72 T N 0.540 115.359 114.554 0.441 0.000 3.011 72 T HA 0.586 4.936 4.350 -0.000 0.000 0.303 72 T C -1.360 173.256 174.700 -0.139 0.000 0.997 72 T CA -0.683 61.531 62.100 0.190 0.000 1.007 72 T CB 1.402 70.308 68.868 0.063 0.000 1.017 72 T HN 0.524 nan 8.240 nan 0.000 0.443 73 L N 2.750 123.554 121.223 -0.698 0.000 2.399 73 L HA 0.813 5.153 4.340 -0.000 0.000 0.266 73 L C -0.212 176.348 176.870 -0.516 0.000 1.114 73 L CA 0.648 54.867 54.840 -1.035 0.000 0.804 73 L CB 1.444 42.387 42.059 -1.860 0.000 1.146 73 L HN 1.019 nan 8.230 nan 0.000 0.451 74 T N 5.221 119.549 114.554 -0.376 0.000 2.956 74 T HA 0.559 4.909 4.350 -0.000 0.000 0.312 74 T C -0.814 173.729 174.700 -0.261 0.000 1.151 74 T CA -0.288 61.654 62.100 -0.264 0.000 1.024 74 T CB 1.146 69.906 68.868 -0.180 0.000 1.140 74 T HN 0.405 nan 8.240 nan 0.000 0.473 75 I N 2.958 123.357 120.570 -0.285 0.000 2.466 75 I HA 0.298 4.468 4.170 -0.000 0.000 0.279 75 I C 0.668 176.626 176.117 -0.263 0.000 1.033 75 I CA -0.860 60.219 61.300 -0.368 0.000 1.123 75 I CB 1.462 39.198 38.000 -0.440 0.000 1.237 75 I HN 0.678 nan 8.210 nan 0.000 0.460 76 S N 3.606 119.169 115.700 -0.229 0.000 2.562 76 S HA 0.188 4.658 4.470 -0.000 0.000 0.281 76 S C 1.143 175.636 174.600 -0.177 0.000 1.333 76 S CA 0.168 58.268 58.200 -0.166 0.000 1.052 76 S CB 1.327 64.449 63.200 -0.129 0.000 0.884 76 S HN 1.137 nan 8.310 nan 0.000 0.506 77 S N 2.101 117.723 115.700 -0.130 0.000 2.298 77 S HA -0.339 4.131 4.470 -0.000 0.000 0.240 77 S C 0.803 175.330 174.600 -0.121 0.000 1.197 77 S CA 1.373 59.506 58.200 -0.113 0.000 1.575 77 S CB -2.231 60.906 63.200 -0.105 0.000 2.016 77 S HN 2.277 nan 8.310 nan 0.000 0.604 78 L N -1.084 120.039 121.223 -0.167 0.000 4.565 78 L HA -0.226 4.114 4.340 -0.000 0.000 0.053 78 L C 0.412 177.209 176.870 -0.121 0.000 3.654 78 L CA 3.557 58.307 54.840 -0.150 0.000 1.224 78 L CB -1.872 40.132 42.059 -0.093 0.000 3.186 78 L HN 1.760 nan 8.230 nan 0.000 0.916 79 Q N -3.224 116.534 119.800 -0.070 0.000 1.227 79 Q HA 0.088 4.428 4.340 -0.000 0.000 0.106 79 Q C 0.351 176.344 176.000 -0.012 0.000 1.170 79 Q CA 1.155 56.934 55.803 -0.041 0.000 0.295 79 Q CB -1.570 27.144 28.738 -0.040 0.000 5.268 79 Q HN 1.244 nan 8.270 nan 0.000 0.305 80 A N 0.907 123.724 122.820 -0.005 0.000 1.874 80 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 80 A C 1.507 179.103 177.584 0.020 0.000 1.189 80 A CA 1.764 53.801 52.037 -0.001 0.000 0.615 80 A CB -0.288 18.706 19.000 -0.010 0.000 0.830 80 A HN 0.649 nan 8.150 nan 0.000 0.443 81 E N 0.229 120.450 120.200 0.035 0.000 2.333 81 E HA -0.193 4.157 4.350 -0.000 0.000 0.200 81 E C 0.530 177.181 176.600 0.086 0.000 1.010 81 E CA 1.107 57.538 56.400 0.053 0.000 0.841 81 E CB -0.192 29.548 29.700 0.067 0.000 0.757 81 E HN 0.546 nan 8.360 nan 0.000 0.508 82 D N 0.092 120.563 120.400 0.117 0.000 2.349 82 D HA -0.008 4.632 4.640 -0.000 0.000 0.215 82 D C 0.080 176.498 176.300 0.196 0.000 1.016 82 D CA 0.158 54.289 54.000 0.219 0.000 0.870 82 D CB 0.213 41.164 40.800 0.251 0.000 0.917 82 D HN -0.069 nan 8.370 nan 0.000 0.524 83 V N 1.338 121.312 119.914 0.100 0.000 2.452 83 V HA 0.369 4.489 4.120 -0.000 0.000 0.286 83 V C 0.580 176.688 176.094 0.023 0.000 0.995 83 V CA 0.192 62.535 62.300 0.072 0.000 1.116 83 V CB -0.525 31.305 31.823 0.012 0.000 0.954 83 V HN 0.276 nan 8.190 nan 0.000 0.473 84 A N 4.616 127.446 122.820 0.017 0.000 2.549 84 A HA 0.659 4.979 4.320 -0.000 0.000 0.291 84 A C -1.114 176.356 177.584 -0.189 0.000 1.034 84 A CA -0.617 51.337 52.037 -0.138 0.000 0.655 84 A CB 0.999 19.835 19.000 -0.273 0.000 1.299 84 A HN 0.471 nan 8.150 nan 0.000 0.427 85 V N 1.283 121.070 119.914 -0.211 0.000 2.461 85 V HA 0.379 4.499 4.120 -0.000 0.000 0.275 85 V C -0.880 174.986 176.094 -0.378 0.000 1.047 85 V CA 0.210 62.377 62.300 -0.221 0.000 0.955 85 V CB 0.292 31.974 31.823 -0.237 0.000 0.988 85 V HN 0.649 nan 8.190 nan 0.000 0.471 86 Y N 4.211 124.434 120.300 -0.129 0.000 2.341 86 Y HA 0.583 5.133 4.550 -0.000 0.000 0.337 86 Y C -0.248 175.645 175.900 -0.011 0.000 1.014 86 Y CA -0.423 57.711 58.100 0.057 0.000 1.111 86 Y CB 1.260 39.837 38.460 0.195 0.000 1.194 86 Y HN 0.523 nan 8.280 nan 0.000 0.462 87 Y N 1.618 122.205 120.300 0.478 0.000 2.487 87 Y HA 0.546 5.096 4.550 -0.000 0.000 0.337 87 Y C -0.037 176.026 175.900 0.273 0.000 1.076 87 Y CA -1.214 57.111 58.100 0.376 0.000 1.115 87 Y CB 1.559 40.231 38.460 0.355 0.000 1.235 87 Y HN 0.698 nan 8.280 nan 0.000 0.468 88 c N 2.243 120.908 118.600 0.108 0.000 2.345 88 c HA 0.689 5.259 4.570 -0.000 0.000 0.323 88 c C -0.819 173.162 174.090 -0.181 0.000 1.276 88 c CA -0.625 55.414 56.329 -0.482 0.000 1.543 88 c CB 0.656 42.485 42.510 -1.135 0.000 2.211 88 c HN 0.910 nan 8.230 nan 0.000 0.493 89 Q N 2.797 122.457 119.800 -0.234 0.000 2.342 89 Q HA 0.587 4.927 4.340 -0.000 0.000 0.267 89 Q C -1.022 174.840 176.000 -0.230 0.000 1.038 89 Q CA -0.162 55.431 55.803 -0.349 0.000 0.832 89 Q CB 1.956 30.329 28.738 -0.609 0.000 1.323 89 Q HN 0.922 nan 8.270 nan 0.000 0.448 90 Q N 1.987 121.674 119.800 -0.189 0.000 2.271 90 Q HA 0.305 4.645 4.340 -0.000 0.000 0.258 90 Q C -1.328 174.736 176.000 0.107 0.000 0.936 90 Q CA -0.463 55.311 55.803 -0.048 0.000 0.909 90 Q CB 0.770 29.449 28.738 -0.099 0.000 1.253 90 Q HN 0.656 nan 8.270 nan 0.000 0.440 91 Y N 0.756 121.060 120.300 0.007 0.000 2.578 91 Y HA 0.361 4.911 4.550 -0.000 0.000 0.317 91 Y C -0.457 175.504 175.900 0.102 0.000 0.940 91 Y CA -1.529 56.594 58.100 0.039 0.000 1.174 91 Y CB -0.548 37.932 38.460 0.034 0.000 1.198 91 Y HN 0.801 nan 8.280 nan 0.000 0.597 92 Y N 1.418 121.640 120.300 -0.130 0.000 2.343 92 Y HA 0.291 4.841 4.550 -0.000 0.000 0.294 92 Y C 0.553 176.348 175.900 -0.175 0.000 1.122 92 Y CA 0.726 58.684 58.100 -0.237 0.000 1.173 92 Y CB 0.570 38.946 38.460 -0.141 0.000 1.077 92 Y HN 0.253 nan 8.280 nan 0.000 0.542 93 S N 0.454 116.246 115.700 0.152 0.000 2.540 93 S HA 0.768 5.238 4.470 -0.000 0.000 0.275 93 S C -0.799 173.828 174.600 0.045 0.000 1.123 93 S CA -0.600 57.645 58.200 0.076 0.000 0.907 93 S CB 1.372 64.674 63.200 0.169 0.000 1.081 93 S HN 0.497 nan 8.310 nan 0.000 0.476 94 A N 3.585 126.415 122.820 0.016 0.000 2.386 94 A HA 0.716 5.036 4.320 -0.000 0.000 0.248 94 A C -1.912 175.683 177.584 0.018 0.000 1.082 94 A CA -1.222 50.823 52.037 0.014 0.000 0.789 94 A CB -0.676 18.327 19.000 0.004 0.000 1.025 94 A HN 0.806 nan 8.150 nan 0.000 0.490 95 P HA 0.304 nan 4.420 nan 0.000 0.279 95 P C -0.635 176.673 177.300 0.014 0.000 1.239 95 P CA -0.253 62.858 63.100 0.017 0.000 0.789 95 P CB 0.540 32.253 31.700 0.021 0.000 0.933 96 L N 2.440 123.666 121.223 0.006 0.000 2.514 96 L HA 0.180 4.520 4.340 -0.000 0.000 0.280 96 L C 1.156 178.000 176.870 -0.043 0.000 1.223 96 L CA 0.618 55.437 54.840 -0.036 0.000 0.864 96 L CB -0.216 41.804 42.059 -0.065 0.000 1.118 96 L HN 0.577 nan 8.230 nan 0.000 0.494 97 T N -0.833 113.653 114.554 -0.114 0.000 2.912 97 T HA 0.660 5.010 4.350 -0.000 0.000 0.299 97 T C -0.585 174.029 174.700 -0.143 0.000 1.052 97 T CA -0.776 61.311 62.100 -0.022 0.000 0.996 97 T CB 1.400 70.280 68.868 0.021 0.000 1.070 97 T HN 0.139 nan 8.240 nan 0.000 0.465 98 F N 0.625 120.570 119.950 -0.009 0.000 2.461 98 F HA 0.805 5.332 4.527 -0.000 0.000 0.332 98 F C 1.281 177.108 175.800 0.045 0.000 1.073 98 F CA -0.598 57.409 58.000 0.013 0.000 1.017 98 F CB 0.878 39.864 39.000 -0.022 0.000 1.301 98 F HN 0.990 nan 8.300 nan 0.000 0.492 99 G N -0.715 108.264 108.800 0.299 0.000 2.511 99 G HA2 0.425 4.385 3.960 -0.000 0.000 0.316 99 G HA3 0.425 4.385 3.960 -0.000 0.000 0.316 99 G C 0.901 175.975 174.900 0.291 0.000 1.210 99 G CA -0.367 44.862 45.100 0.214 0.000 0.969 99 G HN 0.882 nan 8.290 nan 0.000 0.492 100 G N -1.182 107.739 108.800 0.202 0.000 2.462 100 G HA2 0.391 4.351 3.960 -0.000 0.000 0.220 100 G HA3 0.391 4.351 3.960 -0.000 0.000 0.220 100 G C 1.084 176.107 174.900 0.204 0.000 1.121 100 G CA 1.173 46.389 45.100 0.192 0.000 0.758 100 G HN 2.083 nan 8.290 nan 0.000 0.559 101 G N -2.632 106.244 108.800 0.127 0.000 2.662 101 G HA2 0.204 4.164 3.960 -0.000 0.000 0.686 101 G HA3 0.204 4.164 3.960 -0.000 0.000 0.686 101 G C -0.571 174.296 174.900 -0.055 0.000 1.271 101 G CA -0.275 44.705 45.100 -0.201 0.000 0.816 101 G HN 0.723 nan 8.290 nan 0.000 0.608 102 T N 1.581 116.107 114.554 -0.047 0.000 3.008 102 T HA 0.382 4.732 4.350 -0.000 0.000 0.328 102 T C 0.201 174.957 174.700 0.093 0.000 1.020 102 T CA -0.601 61.542 62.100 0.072 0.000 1.043 102 T CB 1.124 70.083 68.868 0.151 0.000 1.010 102 T HN 0.703 nan 8.240 nan 0.000 0.466 103 K N 3.046 123.482 120.400 0.060 0.000 2.416 103 K HA 0.343 4.663 4.320 -0.000 0.000 0.283 103 K C -0.695 175.982 176.600 0.128 0.000 1.037 103 K CA -0.111 56.222 56.287 0.077 0.000 0.995 103 K CB 0.428 32.966 32.500 0.063 0.000 0.938 103 K HN 0.289 nan 8.250 nan 0.000 0.475 104 V N 6.210 126.229 119.914 0.174 0.000 2.350 104 V HA 0.146 4.266 4.120 -0.000 0.000 0.285 104 V C -0.458 175.727 176.094 0.152 0.000 1.014 104 V CA -0.597 61.812 62.300 0.181 0.000 0.831 104 V CB 1.249 33.236 31.823 0.274 0.000 1.000 104 V HN 0.857 nan 8.190 nan 0.000 0.433 105 E N 5.618 125.903 120.200 0.141 0.000 2.195 105 E HA 0.599 4.949 4.350 -0.000 0.000 0.271 105 E C -0.762 175.910 176.600 0.121 0.000 0.923 105 E CA -0.931 55.561 56.400 0.153 0.000 0.790 105 E CB 2.371 32.231 29.700 0.266 0.000 1.155 105 E HN 0.498 nan 8.360 nan 0.000 0.402 106 I N 2.707 123.316 120.570 0.065 0.000 2.598 106 I HA -0.025 4.145 4.170 -0.000 0.000 0.284 106 I C 0.722 176.803 176.117 -0.060 0.000 1.140 106 I CA 0.031 61.326 61.300 -0.008 0.000 1.420 106 I CB 0.439 38.404 38.000 -0.059 0.000 1.387 106 I HN 0.536 nan 8.210 nan 0.000 0.553 107 K N 8.240 128.626 120.400 -0.024 0.000 2.363 107 K HA 0.145 4.465 4.320 -0.000 0.000 0.289 107 K C -0.072 176.413 176.600 -0.193 0.000 1.063 107 K CA -0.244 56.038 56.287 -0.009 0.000 0.967 107 K CB 0.456 32.996 32.500 0.067 0.000 0.987 107 K HN 0.559 nan 8.250 nan 0.000 0.473 108 R N 1.931 122.082 120.500 -0.581 0.000 2.691 108 R HA 0.205 4.545 4.340 -0.000 0.000 0.259 108 R C -0.553 175.691 176.300 -0.095 0.000 1.048 108 R CA -0.521 55.295 56.100 -0.472 0.000 1.086 108 R CB 1.146 30.962 30.300 -0.806 0.000 1.166 108 R HN 0.690 nan 8.270 nan 0.000 0.526 109 T N -0.047 114.498 114.554 -0.015 0.000 2.997 109 T HA 0.192 4.542 4.350 -0.000 0.000 0.311 109 T C 0.172 174.954 174.700 0.137 0.000 1.079 109 T CA -0.687 61.457 62.100 0.073 0.000 0.982 109 T CB 0.099 68.987 68.868 0.033 0.000 1.032 109 T HN 0.362 nan 8.240 nan 0.000 0.581 110 V N 2.268 122.322 119.914 0.234 0.000 3.260 110 V HA -0.054 4.066 4.120 -0.000 0.000 0.271 110 V C 0.989 177.213 176.094 0.217 0.000 1.548 110 V CA 1.018 63.469 62.300 0.251 0.000 1.514 110 V CB -1.926 29.964 31.823 0.112 0.000 0.806 110 V HN 1.215 nan 8.190 nan 0.000 0.400 111 A N 4.755 127.756 122.820 0.303 0.000 2.299 111 A HA 0.982 5.302 4.320 -0.000 0.000 0.332 111 A C 0.138 177.904 177.584 0.304 0.000 1.131 111 A CA -0.141 52.041 52.037 0.242 0.000 0.844 111 A CB 1.747 20.875 19.000 0.215 0.000 1.251 111 A HN 1.926 nan 8.150 nan 0.000 0.486 112 A N 1.556 124.501 122.820 0.209 0.000 2.337 112 A HA 0.808 5.128 4.320 -0.000 0.000 0.329 112 A C -2.707 174.935 177.584 0.098 0.000 1.146 112 A CA -1.870 50.274 52.037 0.179 0.000 0.800 112 A CB 0.463 19.518 19.000 0.093 0.000 1.220 112 A HN 0.612 nan 8.150 nan 0.000 0.472 113 P HA 0.081 nan 4.420 nan 0.000 0.268 113 P C -0.159 177.053 177.300 -0.148 0.000 1.204 113 P CA 0.208 63.228 63.100 -0.134 0.000 0.768 113 P CB 0.741 32.203 31.700 -0.396 0.000 0.842 114 S N 1.791 117.370 115.700 -0.201 0.000 3.697 114 S HA 0.126 4.596 4.470 -0.000 0.000 0.207 114 S C 0.547 174.692 174.600 -0.758 0.000 1.459 114 S CA -0.535 57.430 58.200 -0.391 0.000 1.122 114 S CB -0.877 62.099 63.200 -0.374 0.000 1.311 114 S HN 0.240 nan 8.310 nan 0.000 0.487 115 V N 3.082 122.730 119.914 -0.443 0.000 2.625 115 V HA -0.011 4.109 4.120 -0.000 0.000 0.305 115 V C 0.178 176.072 176.094 -0.335 0.000 1.055 115 V CA 1.015 63.099 62.300 -0.360 0.000 1.209 115 V CB -0.765 30.937 31.823 -0.201 0.000 0.877 115 V HN 0.533 nan 8.190 nan 0.000 0.489 116 F N 4.148 124.065 119.950 -0.055 0.000 2.712 116 F HA 0.807 5.334 4.527 -0.000 0.000 0.367 116 F C -0.009 175.695 175.800 -0.161 0.000 1.132 116 F CA -1.164 56.751 58.000 -0.143 0.000 1.066 116 F CB 1.949 40.828 39.000 -0.202 0.000 1.416 116 F HN 0.326 nan 8.300 nan 0.000 0.515 117 I N 0.071 120.581 120.570 -0.099 0.000 2.827 117 I HA 0.532 4.702 4.170 -0.000 0.000 0.298 117 I C -1.964 173.865 176.117 -0.480 0.000 1.235 117 I CA -0.646 60.599 61.300 -0.092 0.000 1.021 117 I CB 2.045 40.090 38.000 0.076 0.000 1.259 117 I HN 0.351 nan 8.210 nan 0.000 0.427 118 F N 6.235 126.174 119.950 -0.017 0.000 2.556 118 F HA 0.707 5.234 4.527 -0.000 0.000 0.314 118 F C -2.408 173.190 175.800 -0.337 0.000 1.106 118 F CA -1.652 56.260 58.000 -0.146 0.000 0.911 118 F CB 1.937 40.904 39.000 -0.056 0.000 1.190 118 F HN 0.209 nan 8.300 nan 0.000 0.448 119 P HA 0.318 nan 4.420 nan 0.000 0.287 119 P C -2.704 174.475 177.300 -0.202 0.000 1.270 119 P CA -1.989 60.827 63.100 -0.474 0.000 0.844 119 P CB 0.339 31.761 31.700 -0.464 0.000 1.068 120 P HA 0.000 nan 4.420 nan 0.000 0.264 120 P C 0.015 177.225 177.300 -0.150 0.000 1.229 120 P CA 0.271 63.231 63.100 -0.234 0.000 0.780 120 P CB -0.175 31.254 31.700 -0.452 0.000 0.808 121 S N 2.467 118.105 115.700 -0.104 0.000 2.549 121 S HA -0.076 4.394 4.470 -0.000 0.000 0.278 121 S C 1.004 175.577 174.600 -0.046 0.000 1.344 121 S CA -0.093 58.070 58.200 -0.062 0.000 1.025 121 S CB 0.353 63.519 63.200 -0.057 0.000 0.851 121 S HN 0.354 nan 8.310 nan 0.000 0.530 122 D N 1.441 121.831 120.400 -0.017 0.000 2.104 122 D HA -0.117 4.523 4.640 -0.000 0.000 0.194 122 D C 1.952 178.246 176.300 -0.009 0.000 0.994 122 D CA 1.902 55.902 54.000 0.001 0.000 0.830 122 D CB -0.378 40.428 40.800 0.010 0.000 0.959 122 D HN 0.822 nan 8.370 nan 0.000 0.452 123 E N 0.356 120.545 120.200 -0.018 0.000 2.058 123 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 123 E C 2.104 178.688 176.600 -0.028 0.000 0.997 123 E CA 0.931 57.319 56.400 -0.020 0.000 0.801 123 E CB -0.150 29.536 29.700 -0.024 0.000 0.746 123 E HN 0.353 nan 8.360 nan 0.000 0.450 124 Q N 1.082 120.855 119.800 -0.044 0.000 2.061 124 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 124 Q C 2.246 178.215 176.000 -0.051 0.000 0.984 124 Q CA 1.253 57.022 55.803 -0.057 0.000 0.846 124 Q CB -0.116 28.570 28.738 -0.086 0.000 0.902 124 Q HN 0.290 nan 8.270 nan 0.000 0.421 125 L N 0.484 121.677 121.223 -0.050 0.000 2.127 125 L HA -0.176 4.164 4.340 -0.000 0.000 0.211 125 L C 2.011 178.882 176.870 0.002 0.000 1.089 125 L CA 1.216 56.040 54.840 -0.027 0.000 0.757 125 L CB -0.324 41.739 42.059 0.006 0.000 0.899 125 L HN 0.144 nan 8.230 nan 0.000 0.434 126 K N -0.653 119.747 120.400 0.000 0.000 2.611 126 K HA -0.017 4.303 4.320 -0.000 0.000 0.193 126 K C 0.930 177.530 176.600 -0.000 0.000 1.026 126 K CA 0.194 56.484 56.287 0.006 0.000 1.063 126 K CB 0.051 32.553 32.500 0.004 0.000 0.839 126 K HN 0.013 nan 8.250 nan 0.000 0.505 127 S N -0.395 115.301 115.700 -0.007 0.000 2.665 127 S HA 0.268 4.738 4.470 -0.000 0.000 0.235 127 S C 0.583 175.178 174.600 -0.009 0.000 1.084 127 S CA 0.155 58.350 58.200 -0.010 0.000 1.151 127 S CB 0.334 63.524 63.200 -0.018 0.000 1.151 127 S HN 0.499 nan 8.310 nan 0.000 0.461 128 G N 1.335 110.136 108.800 0.001 0.000 2.200 128 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.268 128 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.268 128 G C 0.280 175.181 174.900 0.001 0.000 0.986 128 G CA 0.975 46.079 45.100 0.007 0.000 0.677 128 G HN 0.863 nan 8.290 nan 0.000 0.532 129 T N -1.489 113.054 114.554 -0.017 0.000 2.792 129 T HA 0.817 5.167 4.350 -0.000 0.000 0.303 129 T C -1.100 173.546 174.700 -0.090 0.000 1.310 129 T CA 0.653 62.730 62.100 -0.038 0.000 1.007 129 T CB 1.580 70.422 68.868 -0.042 0.000 1.335 129 T HN 1.747 nan 8.240 nan 0.000 0.504 130 A N 1.307 124.045 122.820 -0.138 0.000 2.574 130 A HA 0.801 5.121 4.320 -0.000 0.000 0.297 130 A C -1.222 176.212 177.584 -0.250 0.000 1.062 130 A CA -0.620 51.255 52.037 -0.269 0.000 0.686 130 A CB 1.785 20.466 19.000 -0.531 0.000 1.285 130 A HN 0.724 nan 8.150 nan 0.000 0.403 131 S N 0.208 115.749 115.700 -0.264 0.000 2.571 131 S HA 0.603 5.073 4.470 -0.000 0.000 0.284 131 S C -0.742 173.719 174.600 -0.232 0.000 1.128 131 S CA -0.580 57.482 58.200 -0.230 0.000 0.970 131 S CB 1.648 64.757 63.200 -0.153 0.000 1.039 131 S HN 0.910 nan 8.310 nan 0.000 0.485 132 V N 2.857 122.604 119.914 -0.278 0.000 2.370 132 V HA 0.503 4.623 4.120 -0.000 0.000 0.279 132 V C -0.101 176.021 176.094 0.047 0.000 1.029 132 V CA -0.670 61.541 62.300 -0.148 0.000 0.870 132 V CB 1.186 32.869 31.823 -0.233 0.000 0.984 132 V HN 0.677 nan 8.190 nan 0.000 0.451 133 V N 3.787 123.860 119.914 0.265 0.000 2.547 133 V HA 0.408 4.528 4.120 -0.000 0.000 0.299 133 V C -0.161 176.270 176.094 0.563 0.000 1.040 133 V CA -0.407 62.128 62.300 0.392 0.000 0.913 133 V CB 1.877 33.837 31.823 0.229 0.000 0.992 133 V HN 1.024 nan 8.190 nan 0.000 0.449 134 c N 6.870 125.765 118.600 0.490 0.000 2.386 134 c HA 0.617 5.187 4.570 -0.000 0.000 0.318 134 c C -0.553 173.653 174.090 0.194 0.000 1.128 134 c CA -0.730 55.742 56.329 0.239 0.000 1.438 134 c CB -0.175 42.244 42.510 -0.153 0.000 1.987 134 c HN 0.797 nan 8.230 nan 0.000 0.426 135 L N 6.426 127.809 121.223 0.267 0.000 2.292 135 L HA 0.720 5.060 4.340 -0.000 0.000 0.284 135 L C -1.018 175.884 176.870 0.053 0.000 1.065 135 L CA 0.176 55.156 54.840 0.234 0.000 0.806 135 L CB 1.038 43.368 42.059 0.452 0.000 1.175 135 L HN 0.517 nan 8.230 nan 0.000 0.431 136 L N 5.501 126.745 121.223 0.036 0.000 2.318 136 L HA 0.482 4.822 4.340 -0.000 0.000 0.277 136 L C -0.159 176.781 176.870 0.117 0.000 1.008 136 L CA -0.035 54.775 54.840 -0.050 0.000 0.846 136 L CB 0.909 42.870 42.059 -0.163 0.000 1.220 136 L HN 0.650 nan 8.230 nan 0.000 0.423 137 N N 1.559 120.258 118.700 -0.001 0.000 2.508 137 N HA 0.291 5.031 4.740 -0.000 0.000 0.285 137 N C -0.345 175.264 175.510 0.166 0.000 1.144 137 N CA -0.558 52.535 53.050 0.073 0.000 0.978 137 N CB 0.594 39.061 38.487 -0.033 0.000 1.180 137 N HN 0.541 nan 8.380 nan 0.000 0.484 138 N N 1.229 120.001 118.700 0.120 0.000 2.882 138 N HA -0.238 4.502 4.740 -0.000 0.000 0.310 138 N C -1.329 174.277 175.510 0.160 0.000 1.127 138 N CA 0.710 53.808 53.050 0.080 0.000 0.773 138 N CB -0.920 37.604 38.487 0.061 0.000 1.007 138 N HN 0.339 nan 8.380 nan 0.000 0.594 139 F N 0.108 120.087 119.950 0.049 0.000 2.790 139 F HA 0.844 5.371 4.527 -0.000 0.000 0.337 139 F C -0.936 174.946 175.800 0.137 0.000 1.163 139 F CA -1.415 56.600 58.000 0.026 0.000 0.997 139 F CB 1.332 40.240 39.000 -0.153 0.000 1.437 139 F HN 0.118 nan 8.300 nan 0.000 0.512 140 Y N 1.027 121.441 120.300 0.190 0.000 2.521 140 Y HA 0.496 5.046 4.550 -0.000 0.000 0.326 140 Y C -3.111 173.005 175.900 0.360 0.000 1.176 140 Y CA -1.849 56.282 58.100 0.052 0.000 1.079 140 Y CB 2.153 40.625 38.460 0.019 0.000 1.341 140 Y HN 0.533 nan 8.280 nan 0.000 0.456 141 P HA 0.243 nan 4.420 nan 0.000 0.302 141 P C 0.169 177.103 177.300 -0.610 0.000 1.307 141 P CA -0.138 62.192 63.100 -1.283 0.000 0.754 141 P CB 1.399 32.507 31.700 -0.987 0.000 1.298 142 R N 0.436 120.428 120.500 -0.848 0.000 2.147 142 R HA -0.160 4.180 4.340 -0.000 0.000 0.225 142 R C -0.004 176.261 176.300 -0.059 0.000 1.120 142 R CA 1.452 57.240 56.100 -0.519 0.000 0.891 142 R CB -1.336 28.734 30.300 -0.382 0.000 0.822 142 R HN 0.430 nan 8.270 nan 0.000 0.433 143 E N 0.691 120.855 120.200 -0.061 0.000 3.601 143 E HA -0.063 4.287 4.350 -0.000 0.000 0.255 143 E C -0.923 175.712 176.600 0.058 0.000 0.855 143 E CA 1.025 57.429 56.400 0.007 0.000 0.956 143 E CB 0.051 29.743 29.700 -0.013 0.000 0.892 143 E HN 0.479 nan 8.360 nan 0.000 0.575 144 A N 3.374 126.208 122.820 0.022 0.000 2.520 144 A HA 0.628 4.948 4.320 -0.000 0.000 0.298 144 A C -0.964 176.594 177.584 -0.043 0.000 1.051 144 A CA -1.000 51.013 52.037 -0.040 0.000 0.690 144 A CB 1.613 20.495 19.000 -0.196 0.000 1.281 144 A HN 0.265 nan 8.150 nan 0.000 0.402 145 K N 1.710 122.073 120.400 -0.062 0.000 2.414 145 K HA 0.551 4.871 4.320 -0.000 0.000 0.251 145 K C -1.536 175.010 176.600 -0.089 0.000 1.037 145 K CA -0.115 56.140 56.287 -0.054 0.000 0.980 145 K CB 0.746 33.221 32.500 -0.041 0.000 1.280 145 K HN 0.404 nan 8.250 nan 0.000 0.451 146 V N 5.530 125.391 119.914 -0.089 0.000 2.328 146 V HA 0.371 4.491 4.120 -0.000 0.000 0.278 146 V C -0.377 175.641 176.094 -0.127 0.000 1.021 146 V CA -0.612 61.597 62.300 -0.151 0.000 0.838 146 V CB 1.142 32.869 31.823 -0.160 0.000 0.999 146 V HN 0.689 nan 8.190 nan 0.000 0.447 147 Q N 3.058 122.760 119.800 -0.164 0.000 2.348 147 Q HA 0.550 4.890 4.340 -0.000 0.000 0.271 147 Q C -1.347 174.552 176.000 -0.167 0.000 1.067 147 Q CA -0.587 55.172 55.803 -0.072 0.000 0.839 147 Q CB 2.634 31.365 28.738 -0.011 0.000 1.354 147 Q HN 0.673 nan 8.270 nan 0.000 0.447 148 W N 0.765 122.088 121.300 0.038 0.000 2.485 148 W HA 0.524 5.184 4.660 -0.000 0.000 0.364 148 W C -0.306 176.237 176.519 0.040 0.000 1.171 148 W CA -0.499 56.882 57.345 0.059 0.000 1.304 148 W CB 1.217 30.726 29.460 0.082 0.000 1.335 148 W HN 0.236 nan 8.180 nan 0.000 0.643 149 K N 1.577 122.183 120.400 0.344 0.000 2.731 149 K HA 0.319 4.639 4.320 -0.000 0.000 0.257 149 K C -1.637 175.025 176.600 0.103 0.000 1.032 149 K CA -0.598 55.783 56.287 0.156 0.000 0.983 149 K CB 1.724 34.268 32.500 0.074 0.000 1.248 149 K HN 0.133 nan 8.250 nan 0.000 0.484 150 V N 3.348 123.257 119.914 -0.009 0.000 2.320 150 V HA 0.076 4.196 4.120 -0.000 0.000 0.265 150 V C -0.150 175.724 176.094 -0.366 0.000 1.048 150 V CA -0.303 61.839 62.300 -0.264 0.000 0.865 150 V CB 0.501 32.142 31.823 -0.304 0.000 1.043 150 V HN 0.821 nan 8.190 nan 0.000 0.474 151 D N 4.390 124.608 120.400 -0.303 0.000 2.772 151 D HA -0.204 4.436 4.640 -0.000 0.000 0.233 151 D C 0.977 177.216 176.300 -0.102 0.000 1.143 151 D CA 1.157 55.057 54.000 -0.166 0.000 0.700 151 D CB -1.201 39.564 40.800 -0.059 0.000 1.076 151 D HN 0.786 nan 8.370 nan 0.000 0.430 152 N N -3.000 115.650 118.700 -0.082 0.000 2.961 152 N HA -0.234 4.506 4.740 -0.000 0.000 0.223 152 N C 0.348 175.837 175.510 -0.034 0.000 0.866 152 N CA 1.474 54.499 53.050 -0.041 0.000 1.030 152 N CB -1.332 37.136 38.487 -0.032 0.000 1.037 152 N HN 0.628 nan 8.380 nan 0.000 0.608 153 A N 1.097 123.879 122.820 -0.063 0.000 2.491 153 A HA 0.376 4.696 4.320 -0.000 0.000 0.261 153 A C 0.482 178.054 177.584 -0.020 0.000 1.101 153 A CA -0.134 51.873 52.037 -0.050 0.000 0.772 153 A CB 0.203 19.148 19.000 -0.091 0.000 1.043 153 A HN 0.269 nan 8.150 nan 0.000 0.501 154 L N 3.144 124.371 121.223 0.006 0.000 2.410 154 L HA 0.208 4.548 4.340 -0.000 0.000 0.273 154 L C 0.257 177.154 176.870 0.046 0.000 1.152 154 L CA 0.679 55.542 54.840 0.037 0.000 0.855 154 L CB 0.512 42.590 42.059 0.032 0.000 1.129 154 L HN 0.733 nan 8.230 nan 0.000 0.463 155 Q N 3.160 123.012 119.800 0.088 0.000 2.195 155 Q HA 0.759 5.099 4.340 -0.000 0.000 0.250 155 Q C -0.681 175.374 176.000 0.092 0.000 0.988 155 Q CA -0.540 55.313 55.803 0.082 0.000 0.911 155 Q CB 1.758 30.558 28.738 0.103 0.000 1.258 155 Q HN 0.743 nan 8.270 nan 0.000 0.475 156 S N -2.908 112.832 115.700 0.067 0.000 2.578 156 S HA 0.513 4.983 4.470 -0.000 0.000 0.285 156 S C 0.257 174.883 174.600 0.044 0.000 1.126 156 S CA -0.159 58.081 58.200 0.066 0.000 0.878 156 S CB 1.056 64.288 63.200 0.054 0.000 1.091 156 S HN 1.100 nan 8.310 nan 0.000 0.450 157 G N 2.290 111.118 108.800 0.046 0.000 2.155 157 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.257 157 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.257 157 G C 0.259 175.168 174.900 0.015 0.000 0.983 157 G CA 0.656 45.775 45.100 0.031 0.000 0.676 157 G HN 1.715 nan 8.290 nan 0.000 0.528 158 N N -0.498 118.204 118.700 0.003 0.000 2.238 158 N HA 0.326 5.065 4.740 -0.000 0.000 0.235 158 N C 0.199 175.666 175.510 -0.071 0.000 1.209 158 N CA 0.739 53.770 53.050 -0.032 0.000 0.879 158 N CB 0.182 38.644 38.487 -0.042 0.000 1.136 158 N HN 0.936 nan 8.380 nan 0.000 0.517 159 S N -0.514 115.173 115.700 -0.022 0.000 2.625 159 S HA 0.709 5.179 4.470 -0.000 0.000 0.271 159 S C -1.251 173.394 174.600 0.074 0.000 1.161 159 S CA -0.805 57.393 58.200 -0.002 0.000 0.820 159 S CB 2.437 65.647 63.200 0.016 0.000 1.137 159 S HN 0.410 nan 8.310 nan 0.000 0.470 160 Q N -0.380 119.486 119.800 0.111 0.000 2.702 160 Q HA 0.574 4.914 4.340 -0.000 0.000 0.289 160 Q C -2.048 174.030 176.000 0.130 0.000 0.923 160 Q CA -1.060 54.807 55.803 0.106 0.000 0.787 160 Q CB 1.380 30.157 28.738 0.065 0.000 1.476 160 Q HN 0.868 nan 8.270 nan 0.000 0.402 161 E N 0.280 120.546 120.200 0.110 0.000 2.336 161 E HA 0.702 5.052 4.350 -0.000 0.000 0.267 161 E C -1.357 175.296 176.600 0.089 0.000 0.906 161 E CA -1.056 55.411 56.400 0.112 0.000 0.781 161 E CB 2.387 32.154 29.700 0.112 0.000 1.261 161 E HN 0.477 nan 8.360 nan 0.000 0.436 162 S N 1.330 117.085 115.700 0.091 0.000 2.736 162 S HA 0.346 4.816 4.470 -0.000 0.000 0.285 162 S C -1.253 173.399 174.600 0.087 0.000 1.163 162 S CA -0.627 57.618 58.200 0.075 0.000 1.025 162 S CB 1.129 64.364 63.200 0.057 0.000 1.030 162 S HN 0.395 nan 8.310 nan 0.000 0.486 163 V N 5.207 125.175 119.914 0.091 0.000 2.427 163 V HA 0.494 4.614 4.120 -0.000 0.000 0.286 163 V C 1.305 177.432 176.094 0.055 0.000 1.034 163 V CA -0.348 62.018 62.300 0.110 0.000 0.893 163 V CB 1.479 33.400 31.823 0.164 0.000 0.982 163 V HN 1.041 nan 8.190 nan 0.000 0.452 164 T N 2.435 117.004 114.554 0.025 0.000 2.750 164 T HA 0.266 4.616 4.350 -0.000 0.000 0.351 164 T C -0.039 174.585 174.700 -0.127 0.000 1.082 164 T CA -0.438 61.637 62.100 -0.041 0.000 1.022 164 T CB 0.570 69.405 68.868 -0.055 0.000 1.249 164 T HN 0.577 nan 8.240 nan 0.000 0.520 165 E N 0.253 120.342 120.200 -0.186 0.000 2.221 165 E HA 0.204 4.554 4.350 -0.000 0.000 0.268 165 E C -0.366 175.976 176.600 -0.431 0.000 0.933 165 E CA -0.747 55.473 56.400 -0.300 0.000 0.809 165 E CB 1.391 30.987 29.700 -0.172 0.000 1.190 165 E HN 0.741 nan 8.360 nan 0.000 0.406 166 Q N 2.218 121.622 119.800 -0.659 0.000 2.388 166 Q HA -0.136 4.204 4.340 -0.000 0.000 0.302 166 Q C -0.323 175.521 176.000 -0.259 0.000 1.149 166 Q CA 0.118 55.567 55.803 -0.589 0.000 1.014 166 Q CB 0.132 28.633 28.738 -0.395 0.000 1.072 166 Q HN 0.284 nan 8.270 nan 0.000 0.395 167 D N 2.427 122.709 120.400 -0.197 0.000 2.793 167 D HA -0.123 4.517 4.640 -0.000 0.000 0.230 167 D C 0.653 176.905 176.300 -0.080 0.000 1.139 167 D CA 0.715 54.651 54.000 -0.106 0.000 0.838 167 D CB 0.650 41.408 40.800 -0.071 0.000 1.149 167 D HN 0.599 nan 8.370 nan 0.000 0.526 168 S N 2.985 118.648 115.700 -0.062 0.000 2.660 168 S HA -0.041 4.429 4.470 -0.000 0.000 0.228 168 S C 1.212 175.794 174.600 -0.030 0.000 0.966 168 S CA 0.382 58.558 58.200 -0.041 0.000 0.940 168 S CB 0.212 63.395 63.200 -0.028 0.000 0.773 168 S HN 0.446 nan 8.310 nan 0.000 0.535 169 K N 1.587 121.967 120.400 -0.032 0.000 2.218 169 K HA 0.057 4.377 4.320 -0.000 0.000 0.222 169 K C 1.278 177.860 176.600 -0.030 0.000 1.030 169 K CA 0.922 57.195 56.287 -0.024 0.000 0.946 169 K CB -0.299 32.191 32.500 -0.016 0.000 1.000 169 K HN 0.442 nan 8.250 nan 0.000 0.461 170 D N 0.180 120.562 120.400 -0.030 0.000 2.340 170 D HA 0.011 4.651 4.640 -0.000 0.000 0.220 170 D C -0.285 175.980 176.300 -0.059 0.000 1.039 170 D CA 0.211 54.190 54.000 -0.035 0.000 0.866 170 D CB 0.257 41.048 40.800 -0.016 0.000 0.913 170 D HN 0.045 nan 8.370 nan 0.000 0.523 171 S N -0.824 114.838 115.700 -0.064 0.000 3.698 171 S HA -0.143 4.327 4.470 -0.000 0.000 0.338 171 S C 0.170 174.748 174.600 -0.036 0.000 1.089 171 S CA 0.894 59.044 58.200 -0.083 0.000 0.991 171 S CB -2.449 60.663 63.200 -0.147 0.000 0.909 171 S HN 0.821 nan 8.310 nan 0.000 0.485 172 T N -0.875 113.679 114.554 -0.001 0.000 2.829 172 T HA 0.755 5.105 4.350 -0.000 0.000 0.280 172 T C -0.147 174.561 174.700 0.012 0.000 0.999 172 T CA -0.743 61.394 62.100 0.062 0.000 0.983 172 T CB 1.144 70.022 68.868 0.017 0.000 0.968 172 T HN 0.104 nan 8.240 nan 0.000 0.446 173 Y N 1.018 121.076 120.300 -0.402 0.000 2.282 173 Y HA 0.669 5.219 4.550 -0.000 0.000 0.335 173 Y C 1.065 176.662 175.900 -0.505 0.000 1.335 173 Y CA -1.271 56.539 58.100 -0.482 0.000 1.529 173 Y CB 0.913 38.973 38.460 -0.667 0.000 1.429 173 Y HN 0.780 nan 8.280 nan 0.000 0.563 174 S N 0.460 116.111 115.700 -0.081 0.000 2.543 174 S HA 0.551 5.021 4.470 -0.000 0.000 0.271 174 S C -1.671 173.060 174.600 0.218 0.000 1.148 174 S CA -0.717 57.552 58.200 0.114 0.000 0.914 174 S CB 1.505 64.751 63.200 0.078 0.000 1.096 174 S HN 0.520 nan 8.310 nan 0.000 0.471 175 L N 2.234 123.647 121.223 0.317 0.000 2.354 175 L HA 0.852 5.192 4.340 -0.000 0.000 0.269 175 L C -0.634 176.330 176.870 0.156 0.000 1.005 175 L CA -0.241 54.736 54.840 0.229 0.000 0.819 175 L CB 1.998 44.198 42.059 0.235 0.000 1.311 175 L HN 0.668 nan 8.230 nan 0.000 0.423 176 S N 2.335 118.115 115.700 0.134 0.000 2.774 176 S HA 0.431 4.901 4.470 -0.000 0.000 0.297 176 S C -1.025 173.667 174.600 0.154 0.000 1.143 176 S CA -0.417 57.865 58.200 0.136 0.000 1.090 176 S CB 1.322 64.586 63.200 0.107 0.000 1.019 176 S HN 0.586 nan 8.310 nan 0.000 0.482 177 S N 3.627 119.448 115.700 0.200 0.000 2.442 177 S HA 0.671 5.141 4.470 -0.000 0.000 0.297 177 S C -0.400 174.471 174.600 0.452 0.000 1.131 177 S CA -0.253 58.124 58.200 0.295 0.000 1.092 177 S CB 0.841 64.206 63.200 0.274 0.000 0.998 177 S HN 0.785 nan 8.310 nan 0.000 0.478 178 T N 4.949 119.685 114.554 0.303 0.000 2.823 178 T HA 0.545 4.895 4.350 -0.000 0.000 0.279 178 T C -1.077 173.577 174.700 -0.078 0.000 0.998 178 T CA -0.444 61.743 62.100 0.146 0.000 0.994 178 T CB 1.204 70.102 68.868 0.051 0.000 0.960 178 T HN 0.490 nan 8.240 nan 0.000 0.448 179 L N 3.329 124.299 121.223 -0.422 0.000 2.342 179 L HA 0.622 4.962 4.340 -0.000 0.000 0.276 179 L C -0.627 175.990 176.870 -0.422 0.000 0.997 179 L CA 0.048 54.471 54.840 -0.695 0.000 0.838 179 L CB 1.506 42.589 42.059 -1.627 0.000 1.224 179 L HN 0.600 nan 8.230 nan 0.000 0.416 180 T N 5.986 120.386 114.554 -0.256 0.000 2.829 180 T HA 0.721 5.071 4.350 -0.000 0.000 0.280 180 T C -0.329 174.303 174.700 -0.112 0.000 0.999 180 T CA -0.350 61.648 62.100 -0.171 0.000 0.983 180 T CB 1.266 70.066 68.868 -0.114 0.000 0.968 180 T HN 0.465 nan 8.240 nan 0.000 0.446 181 L N 1.306 122.483 121.223 -0.078 0.000 2.230 181 L HA 0.670 5.010 4.340 -0.000 0.000 0.255 181 L C 0.474 177.350 176.870 0.010 0.000 1.039 181 L CA -1.267 53.572 54.840 -0.001 0.000 0.846 181 L CB 1.937 44.047 42.059 0.085 0.000 1.419 181 L HN 0.690 nan 8.230 nan 0.000 0.435 182 S N -1.161 114.566 115.700 0.046 0.000 2.617 182 S HA 0.172 4.642 4.470 -0.000 0.000 0.269 182 S C 0.594 175.250 174.600 0.093 0.000 1.292 182 S CA -0.613 57.615 58.200 0.048 0.000 1.010 182 S CB 1.347 64.574 63.200 0.046 0.000 0.944 182 S HN 0.683 nan 8.310 nan 0.000 0.536 183 K N 0.636 121.084 120.400 0.080 0.000 2.360 183 K HA -0.120 4.199 4.320 -0.000 0.000 0.201 183 K C 1.837 178.535 176.600 0.163 0.000 1.046 183 K CA 1.065 57.432 56.287 0.135 0.000 0.940 183 K CB -0.647 31.907 32.500 0.089 0.000 0.748 183 K HN 0.763 nan 8.250 nan 0.000 0.465 184 A N 1.281 124.169 122.820 0.113 0.000 1.855 184 A HA -0.115 4.205 4.320 -0.000 0.000 0.213 184 A C 1.572 179.217 177.584 0.101 0.000 1.195 184 A CA 1.568 53.656 52.037 0.086 0.000 0.610 184 A CB -0.375 18.659 19.000 0.056 0.000 0.837 184 A HN 0.285 nan 8.150 nan 0.000 0.444 185 D N -1.718 118.762 120.400 0.134 0.000 2.219 185 D HA -0.101 4.539 4.640 -0.000 0.000 0.205 185 D C 1.548 178.018 176.300 0.283 0.000 0.970 185 D CA 1.090 55.197 54.000 0.178 0.000 0.851 185 D CB -0.339 40.567 40.800 0.177 0.000 0.943 185 D HN 0.583 nan 8.370 nan 0.000 0.488 186 Y N 1.759 122.165 120.300 0.175 0.000 2.200 186 Y HA -0.098 4.452 4.550 -0.000 0.000 0.290 186 Y C 1.732 177.763 175.900 0.217 0.000 1.137 186 Y CA 1.444 59.700 58.100 0.259 0.000 1.163 186 Y CB 0.001 38.563 38.460 0.169 0.000 0.988 186 Y HN -0.062 nan 8.280 nan 0.000 0.518 187 E N -0.100 120.093 120.200 -0.011 0.000 2.482 187 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 187 E C 1.477 177.990 176.600 -0.146 0.000 1.047 187 E CA 0.362 56.684 56.400 -0.130 0.000 0.869 187 E CB 0.005 29.696 29.700 -0.015 0.000 0.836 187 E HN 0.499 nan 8.360 nan 0.000 0.520 188 K N 0.175 120.492 120.400 -0.138 0.000 2.487 188 K HA 0.050 4.370 4.320 -0.000 0.000 0.192 188 K C 0.023 176.217 176.600 -0.677 0.000 1.027 188 K CA 0.439 56.525 56.287 -0.335 0.000 1.054 188 K CB 0.330 32.650 32.500 -0.301 0.000 0.824 188 K HN 0.090 nan 8.250 nan 0.000 0.510 189 H N -1.153 117.805 119.070 -0.186 0.000 2.974 189 H HA 0.129 4.685 4.556 -0.000 0.000 0.366 189 H C 0.057 175.148 175.328 -0.395 0.000 1.155 189 H CA -0.605 55.268 56.048 -0.292 0.000 1.186 189 H CB 2.305 31.849 29.762 -0.363 0.000 1.799 189 H HN -0.229 nan 8.280 nan 0.000 0.541 190 K N 1.160 121.415 120.400 -0.242 0.000 2.167 190 K HA 0.163 4.483 4.320 -0.000 0.000 0.214 190 K C 0.079 176.474 176.600 -0.341 0.000 1.024 190 K CA 0.441 56.583 56.287 -0.242 0.000 0.951 190 K CB 0.169 32.580 32.500 -0.148 0.000 0.907 190 K HN 0.286 nan 8.250 nan 0.000 0.459 191 V N 2.745 122.471 119.914 -0.314 0.000 2.470 191 V HA 0.110 4.230 4.120 -0.000 0.000 0.276 191 V C -0.736 175.080 176.094 -0.462 0.000 1.040 191 V CA -0.183 61.936 62.300 -0.303 0.000 1.008 191 V CB 0.094 31.818 31.823 -0.164 0.000 0.990 191 V HN 0.165 nan 8.190 nan 0.000 0.477 192 Y N 3.154 123.211 120.300 -0.405 0.000 2.334 192 Y HA 0.659 5.209 4.550 -0.000 0.000 0.336 192 Y C 0.417 176.288 175.900 -0.049 0.000 0.960 192 Y CA -0.421 57.521 58.100 -0.264 0.000 1.164 192 Y CB 1.686 39.843 38.460 -0.506 0.000 1.155 192 Y HN 0.719 nan 8.280 nan 0.000 0.478 193 A N 2.628 125.561 122.820 0.189 0.000 2.318 193 A HA 0.619 4.939 4.320 -0.000 0.000 0.324 193 A C -1.100 176.574 177.584 0.149 0.000 1.170 193 A CA -0.633 51.488 52.037 0.141 0.000 0.810 193 A CB 0.675 19.707 19.000 0.053 0.000 1.198 193 A HN 0.837 nan 8.150 nan 0.000 0.484 194 c N 2.496 121.108 118.600 0.020 0.000 2.281 194 c HA 0.653 5.223 4.570 -0.000 0.000 0.323 194 c C -0.136 173.826 174.090 -0.213 0.000 1.270 194 c CA -0.377 55.794 56.329 -0.264 0.000 1.559 194 c CB -0.142 42.075 42.510 -0.489 0.000 2.239 194 c HN 0.900 nan 8.230 nan 0.000 0.488 195 E N 4.859 124.924 120.200 -0.225 0.000 2.102 195 E HA 0.498 4.848 4.350 -0.000 0.000 0.263 195 E C -1.073 175.421 176.600 -0.177 0.000 0.894 195 E CA -0.289 56.020 56.400 -0.152 0.000 0.746 195 E CB 1.199 30.844 29.700 -0.092 0.000 1.129 195 E HN 0.656 nan 8.360 nan 0.000 0.416 196 V N 3.787 123.599 119.914 -0.171 0.000 2.465 196 V HA 0.304 4.424 4.120 -0.000 0.000 0.279 196 V C 0.081 176.098 176.094 -0.128 0.000 1.045 196 V CA -0.356 61.837 62.300 -0.179 0.000 0.938 196 V CB 1.656 33.352 31.823 -0.212 0.000 0.986 196 V HN 0.677 nan 8.190 nan 0.000 0.467 197 T N 4.132 118.619 114.554 -0.111 0.000 2.991 197 T HA 0.349 4.699 4.350 -0.000 0.000 0.347 197 T C -0.741 173.935 174.700 -0.040 0.000 1.122 197 T CA -0.321 61.736 62.100 -0.072 0.000 1.062 197 T CB 0.063 68.894 68.868 -0.062 0.000 1.043 197 T HN 0.795 nan 8.240 nan 0.000 0.491 198 H N 2.020 120.990 119.070 -0.167 0.000 2.573 198 H HA 0.374 4.930 4.556 -0.000 0.000 0.351 198 H C 0.839 176.100 175.328 -0.113 0.000 1.163 198 H CA -1.049 54.895 56.048 -0.174 0.000 1.205 198 H CB 1.461 31.068 29.762 -0.258 0.000 1.605 198 H HN 0.518 nan 8.280 nan 0.000 0.525 199 Q N 2.078 121.477 119.800 -0.667 0.000 2.265 199 Q HA 0.201 4.541 4.340 -0.000 0.000 0.217 199 Q C 0.301 175.947 176.000 -0.590 0.000 0.916 199 Q CA 0.451 55.951 55.803 -0.505 0.000 0.948 199 Q CB 0.027 28.562 28.738 -0.338 0.000 1.020 199 Q HN 0.710 nan 8.270 nan 0.000 0.462 200 G N 0.007 108.412 108.800 -0.658 0.000 3.342 200 G HA2 0.280 4.240 3.960 -0.000 0.000 0.252 200 G HA3 0.280 4.240 3.960 -0.000 0.000 0.252 200 G C -0.112 174.752 174.900 -0.060 0.000 1.011 200 G CA -0.281 44.676 45.100 -0.238 0.000 0.869 200 G HN 0.230 nan 8.290 nan 0.000 0.514 201 L N -0.602 120.574 121.223 -0.078 0.000 2.331 201 L HA 0.530 4.870 4.340 -0.000 0.000 0.268 201 L C 1.680 178.520 176.870 -0.051 0.000 1.015 201 L CA -1.008 53.809 54.840 -0.038 0.000 0.807 201 L CB 1.872 43.912 42.059 -0.031 0.000 1.293 201 L HN -0.019 nan 8.230 nan 0.000 0.451 202 R N -0.018 120.461 120.500 -0.035 0.000 2.193 202 R HA 0.033 4.373 4.340 -0.000 0.000 0.213 202 R C -0.329 175.949 176.300 -0.037 0.000 1.055 202 R CA 0.775 56.855 56.100 -0.033 0.000 0.995 202 R CB 0.333 30.619 30.300 -0.023 0.000 0.893 202 R HN 0.753 nan 8.270 nan 0.000 0.459 203 S N -2.032 113.644 115.700 -0.039 0.000 2.683 203 S HA 0.218 4.688 4.470 -0.000 0.000 0.278 203 S C -3.023 171.551 174.600 -0.044 0.000 1.059 203 S CA -1.485 56.691 58.200 -0.040 0.000 0.847 203 S CB 1.024 64.205 63.200 -0.031 0.000 1.078 203 S HN -0.142 nan 8.310 nan 0.000 0.456 204 P HA 0.151 nan 4.420 nan 0.000 0.247 204 P C -0.260 177.008 177.300 -0.054 0.000 1.141 204 P CA 0.166 63.233 63.100 -0.055 0.000 0.858 204 P CB -0.169 31.500 31.700 -0.050 0.000 0.804 205 V N 4.308 124.184 119.914 -0.063 0.000 3.003 205 V HA 0.243 4.363 4.120 -0.000 0.000 0.305 205 V C 0.824 176.879 176.094 -0.065 0.000 1.078 205 V CA 0.546 62.811 62.300 -0.058 0.000 1.083 205 V CB 1.239 33.023 31.823 -0.065 0.000 1.039 205 V HN 0.463 nan 8.190 nan 0.000 0.481 206 T N 3.993 118.520 114.554 -0.045 0.000 2.909 206 T HA 0.515 4.865 4.350 -0.000 0.000 0.299 206 T C -0.858 173.837 174.700 -0.008 0.000 1.073 206 T CA -0.878 61.200 62.100 -0.037 0.000 0.999 206 T CB 1.791 70.646 68.868 -0.021 0.000 1.098 206 T HN 0.453 nan 8.240 nan 0.000 0.477 207 K N 1.402 121.806 120.400 0.007 0.000 2.422 207 K HA 0.842 5.162 4.320 -0.000 0.000 0.251 207 K C -0.892 175.782 176.600 0.124 0.000 0.933 207 K CA -0.666 55.656 56.287 0.058 0.000 0.798 207 K CB 2.495 35.028 32.500 0.056 0.000 1.238 207 K HN 0.691 nan 8.250 nan 0.000 0.428 208 S N 0.918 116.721 115.700 0.172 0.000 2.720 208 S HA 0.809 5.279 4.470 -0.000 0.000 0.287 208 S C -1.243 173.601 174.600 0.406 0.000 1.168 208 S CA -0.710 57.641 58.200 0.252 0.000 0.832 208 S CB 1.244 64.513 63.200 0.116 0.000 1.166 208 S HN 0.563 nan 8.310 nan 0.000 0.493 209 F N -1.035 119.008 119.950 0.155 0.000 3.052 209 F HA 0.698 5.225 4.527 -0.000 0.000 0.323 209 F C -1.269 174.635 175.800 0.172 0.000 1.178 209 F CA -0.921 57.167 58.000 0.146 0.000 0.892 209 F CB 0.418 39.509 39.000 0.152 0.000 1.416 209 F HN 0.468 nan 8.300 nan 0.000 0.488 210 N N -0.236 118.570 118.700 0.177 0.000 3.343 210 N HA 0.680 5.420 4.740 -0.000 0.000 0.330 210 N C -1.342 174.256 175.510 0.146 0.000 1.560 210 N CA -0.526 52.544 53.050 0.033 0.000 0.752 210 N CB 1.685 40.196 38.487 0.041 0.000 1.863 210 N HN 0.800 nan 8.380 nan 0.000 0.636 211 R N 0.000 120.527 120.500 0.045 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.124 56.100 0.040 0.000 0.921 211 R CB 0.000 30.385 30.300 0.141 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535