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 1kg3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQASQFSAQV LDWYDKYGRK TLPWQIDKTP YKVWLSEVML QQTQVATVIP DATA SEQUENCE YFERFMARFP TVTDLANAPL DEVLHLWTGL GYYARARNLH KAAQQVATLH DATA SEQUENCE GGKFPETFEE VAALPGVGRS TAGAILSLSL GKHFPILDGN VKRVLARCYA DATA SEQUENCE VSGWPGKKEV ENKLWSLSEQ VTPAVGVERF NQAMMDLGAM ICTRSKPKCS DATA SEQUENCE LCPLQNGCIA AANNSWALYP GKKP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.440 176.300 0.234 0.000 1.140 1 M CA 0.000 55.362 55.300 0.104 0.000 0.988 1 M CB 0.000 32.629 32.600 0.048 0.000 1.302 2 Q N 2.274 122.168 119.800 0.157 0.000 2.361 2 Q HA 0.359 4.704 4.340 0.008 0.000 0.276 2 Q C 1.110 177.218 176.000 0.180 0.000 1.022 2 Q CA 0.973 56.861 55.803 0.141 0.000 0.898 2 Q CB 0.978 29.767 28.738 0.086 0.000 1.246 2 Q HN 0.736 nan 8.270 nan 0.000 0.410 3 A N 1.933 124.822 122.820 0.117 0.000 1.908 3 A HA -0.245 4.079 4.320 0.008 0.000 0.218 3 A C 2.002 179.651 177.584 0.108 0.000 1.181 3 A CA 2.034 54.122 52.037 0.085 0.000 0.627 3 A CB -0.882 18.092 19.000 -0.043 0.000 0.818 3 A HN 0.839 nan 8.150 nan 0.000 0.445 4 S N -0.776 114.966 115.700 0.069 0.000 2.402 4 S HA -0.226 4.249 4.470 0.008 0.000 0.229 4 S C 2.038 176.699 174.600 0.101 0.000 1.021 4 S CA 1.279 59.514 58.200 0.057 0.000 0.974 4 S CB -0.439 62.778 63.200 0.028 0.000 0.800 4 S HN 0.694 nan 8.310 nan 0.000 0.484 5 Q N -0.122 119.751 119.800 0.122 0.000 2.079 5 Q HA -0.104 4.241 4.340 0.008 0.000 0.200 5 Q C 1.894 178.000 176.000 0.178 0.000 0.974 5 Q CA 1.294 57.171 55.803 0.123 0.000 0.840 5 Q CB -0.273 28.523 28.738 0.097 0.000 0.898 5 Q HN 0.587 nan 8.270 nan 0.000 0.430 6 F N 1.360 121.362 119.950 0.086 0.000 2.043 6 F HA -0.287 4.243 4.527 0.005 0.000 0.297 6 F C 2.591 178.498 175.800 0.178 0.000 1.121 6 F CA 2.192 60.267 58.000 0.126 0.000 1.199 6 F CB -0.752 38.356 39.000 0.179 0.000 0.968 6 F HN 0.203 nan 8.300 nan 0.000 0.478 7 S N 0.379 116.358 115.700 0.465 0.000 2.383 7 S HA -0.111 4.363 4.470 0.008 0.000 0.227 7 S C 2.225 176.989 174.600 0.274 0.000 1.026 7 S CA 0.831 59.248 58.200 0.361 0.000 0.981 7 S CB -1.261 61.925 63.200 -0.024 0.000 0.818 7 S HN 0.458 nan 8.310 nan 0.000 0.472 8 A N 1.574 124.501 122.820 0.177 0.000 1.930 8 A HA -0.048 4.276 4.320 0.008 0.000 0.217 8 A C 2.331 180.005 177.584 0.151 0.000 1.175 8 A CA 1.306 53.429 52.037 0.143 0.000 0.627 8 A CB -0.696 18.362 19.000 0.098 0.000 0.815 8 A HN 0.637 nan 8.150 nan 0.000 0.443 9 Q N -0.552 119.320 119.800 0.121 0.000 2.119 9 Q HA -0.075 4.269 4.340 0.008 0.000 0.201 9 Q C 2.086 178.168 176.000 0.136 0.000 0.972 9 Q CA 1.417 57.274 55.803 0.090 0.000 0.847 9 Q CB -0.240 28.497 28.738 -0.001 0.000 0.903 9 Q HN 0.497 nan 8.270 nan 0.000 0.433 10 V N 1.051 121.047 119.914 0.137 0.000 2.358 10 V HA -0.245 3.879 4.120 0.008 0.000 0.246 10 V C 2.158 178.464 176.094 0.352 0.000 1.047 10 V CA 1.447 63.856 62.300 0.181 0.000 1.035 10 V CB -0.435 31.466 31.823 0.129 0.000 0.658 10 V HN 0.341 nan 8.190 nan 0.000 0.452 11 L N -0.199 121.231 121.223 0.345 0.000 2.046 11 L HA -0.190 4.154 4.340 0.008 0.000 0.208 11 L C 2.378 179.421 176.870 0.289 0.000 1.077 11 L CA 1.586 56.620 54.840 0.323 0.000 0.747 11 L CB -0.709 41.504 42.059 0.257 0.000 0.896 11 L HN 0.347 nan 8.230 nan 0.000 0.432 12 D N -1.014 119.529 120.400 0.239 0.000 2.144 12 D HA -0.229 4.415 4.640 0.008 0.000 0.199 12 D C 1.692 178.129 176.300 0.227 0.000 0.984 12 D CA 0.995 55.106 54.000 0.186 0.000 0.834 12 D CB -0.220 40.670 40.800 0.150 0.000 0.955 12 D HN 0.425 nan 8.370 nan 0.000 0.465 13 W N 0.611 121.996 121.300 0.143 0.000 2.355 13 W HA -0.269 4.395 4.660 0.007 0.000 0.309 13 W C 2.228 178.886 176.519 0.231 0.000 1.206 13 W CA 1.144 58.612 57.345 0.205 0.000 1.284 13 W CB -0.660 28.879 29.460 0.132 0.000 1.145 13 W HN -0.027 nan 8.180 nan 0.000 0.502 14 Y N 1.806 122.231 120.300 0.208 0.000 2.224 14 Y HA -0.248 4.306 4.550 0.006 0.000 0.289 14 Y C 2.173 177.984 175.900 -0.148 0.000 1.146 14 Y CA 2.414 60.489 58.100 -0.041 0.000 1.182 14 Y CB -0.710 37.837 38.460 0.146 0.000 0.983 14 Y HN -0.084 nan 8.280 nan 0.000 0.524 15 D N -0.138 120.250 120.400 -0.020 0.000 2.123 15 D HA -0.169 4.476 4.640 0.008 0.000 0.196 15 D C 1.883 177.998 176.300 -0.308 0.000 0.992 15 D CA 1.360 55.286 54.000 -0.123 0.000 0.833 15 D CB 0.042 40.827 40.800 -0.025 0.000 0.954 15 D HN 0.267 nan 8.370 nan 0.000 0.455 16 K N -0.617 119.544 120.400 -0.398 0.000 2.284 16 K HA 0.043 4.368 4.320 0.008 0.000 0.198 16 K C 1.096 177.167 176.600 -0.882 0.000 1.048 16 K CA 0.446 56.364 56.287 -0.615 0.000 0.987 16 K CB 0.186 32.267 32.500 -0.699 0.000 0.800 16 K HN 0.310 nan 8.250 nan 0.000 0.486 17 Y N -0.537 119.347 120.300 -0.693 0.000 2.563 17 Y HA 0.318 4.871 4.550 0.006 0.000 0.250 17 Y C 1.113 176.535 175.900 -0.795 0.000 1.126 17 Y CA -0.617 57.038 58.100 -0.741 0.000 1.231 17 Y CB 0.474 38.343 38.460 -0.986 0.000 1.288 17 Y HN -0.138 nan 8.280 nan 0.000 0.537 18 G N 1.077 109.387 108.800 -0.817 0.000 2.569 18 G HA2 0.287 4.251 3.960 0.008 0.000 0.249 18 G HA3 0.287 4.251 3.960 0.008 0.000 0.249 18 G C -0.188 174.403 174.900 -0.515 0.000 1.216 18 G CA -0.704 43.876 45.100 -0.866 0.000 0.845 18 G HN 0.156 nan 8.290 nan 0.000 0.568 19 R N 0.828 121.237 120.500 -0.152 0.000 2.288 19 R HA 0.147 4.491 4.340 0.008 0.000 0.330 19 R C 0.502 176.790 176.300 -0.020 0.000 1.069 19 R CA 0.165 56.230 56.100 -0.059 0.000 0.941 19 R CB 0.726 31.051 30.300 0.041 0.000 0.998 19 R HN 0.546 nan 8.270 nan 0.000 0.452 20 K N 0.329 120.666 120.400 -0.105 0.000 2.440 20 K HA 0.042 4.367 4.320 0.008 0.000 0.207 20 K C 0.594 177.138 176.600 -0.092 0.000 1.112 20 K CA 0.311 56.564 56.287 -0.057 0.000 1.036 20 K CB 1.243 33.678 32.500 -0.108 0.000 0.935 20 K HN 0.512 nan 8.250 nan 0.000 0.564 21 T N -0.883 113.585 114.554 -0.143 0.000 3.266 21 T HA 0.354 4.709 4.350 0.008 0.000 0.278 21 T C 0.382 174.914 174.700 -0.280 0.000 1.010 21 T CA -0.491 61.506 62.100 -0.171 0.000 0.909 21 T CB -0.247 68.538 68.868 -0.137 0.000 1.122 21 T HN -0.107 nan 8.240 nan 0.000 0.536 22 L N 1.559 122.529 121.223 -0.422 0.000 2.483 22 L HA 0.231 4.575 4.340 0.008 0.000 0.275 22 L C -1.096 175.258 176.870 -0.862 0.000 1.220 22 L CA -1.894 52.457 54.840 -0.815 0.000 0.833 22 L CB 0.426 41.734 42.059 -1.252 0.000 1.102 22 L HN -0.024 nan 8.230 nan 0.000 0.490 23 P HA -0.174 nan 4.420 nan 0.000 0.218 23 P C 0.962 178.076 177.300 -0.309 0.000 1.148 23 P CA 1.434 64.290 63.100 -0.407 0.000 0.822 23 P CB -0.046 31.573 31.700 -0.136 0.000 0.784 24 W N 0.119 121.198 121.300 -0.367 0.000 2.800 24 W HA 0.082 4.746 4.660 0.007 0.000 0.249 24 W C 1.580 178.061 176.519 -0.064 0.000 1.294 24 W CA 0.146 57.343 57.345 -0.246 0.000 1.402 24 W CB -1.733 27.457 29.460 -0.450 0.000 1.126 24 W HN 0.037 nan 8.180 nan 0.000 0.652 25 Q N 1.276 120.992 119.800 -0.140 0.000 2.331 25 Q HA 0.046 4.390 4.340 0.008 0.000 0.203 25 Q C 0.975 176.974 176.000 -0.001 0.000 0.944 25 Q CA 0.321 56.112 55.803 -0.020 0.000 0.892 25 Q CB -0.098 28.605 28.738 -0.059 0.000 0.983 25 Q HN 0.258 nan 8.270 nan 0.000 0.482 26 I N 2.711 123.264 120.570 -0.029 0.000 2.618 26 I HA -0.040 4.135 4.170 0.008 0.000 0.284 26 I C -0.329 175.831 176.117 0.072 0.000 1.146 26 I CA 0.150 61.460 61.300 0.017 0.000 1.425 26 I CB -0.202 37.803 38.000 0.009 0.000 1.383 26 I HN 0.173 nan 8.210 nan 0.000 0.562 27 D N 4.211 124.654 120.400 0.072 0.000 2.740 27 D HA -0.181 4.464 4.640 0.008 0.000 0.231 27 D C 0.315 176.687 176.300 0.120 0.000 1.194 27 D CA 0.877 54.931 54.000 0.091 0.000 0.673 27 D CB -0.661 40.195 40.800 0.093 0.000 0.995 27 D HN 0.580 nan 8.370 nan 0.000 0.411 28 K N 0.324 120.793 120.400 0.115 0.000 2.469 28 K HA 0.246 4.570 4.320 0.008 0.000 0.274 28 K C 1.043 177.723 176.600 0.133 0.000 0.983 28 K CA 0.534 56.903 56.287 0.137 0.000 0.974 28 K CB 0.538 33.112 32.500 0.123 0.000 0.913 28 K HN 0.416 nan 8.250 nan 0.000 0.493 29 T N -0.899 113.742 114.554 0.146 0.000 2.864 29 T HA 0.274 4.629 4.350 0.008 0.000 0.299 29 T C -2.442 172.303 174.700 0.076 0.000 1.166 29 T CA -1.894 60.283 62.100 0.128 0.000 1.007 29 T CB 1.898 70.871 68.868 0.174 0.000 1.219 29 T HN 0.140 nan 8.240 nan 0.000 0.506 30 P HA -0.106 nan 4.420 nan 0.000 0.215 30 P C 1.104 178.169 177.300 -0.393 0.000 1.153 30 P CA 0.837 63.817 63.100 -0.200 0.000 0.853 30 P CB -0.168 31.424 31.700 -0.179 0.000 0.788 31 Y N 1.413 121.524 120.300 -0.314 0.000 2.097 31 Y HA -0.230 4.325 4.550 0.008 0.000 0.282 31 Y C 1.963 177.945 175.900 0.137 0.000 1.152 31 Y CA 1.709 59.771 58.100 -0.064 0.000 1.136 31 Y CB -0.804 37.754 38.460 0.162 0.000 0.975 31 Y HN -0.171 nan 8.280 nan 0.000 0.498 32 K N -0.766 119.683 120.400 0.082 0.000 2.057 32 K HA -0.118 4.206 4.320 0.008 0.000 0.207 32 K C 2.023 178.705 176.600 0.138 0.000 1.049 32 K CA 1.581 57.960 56.287 0.153 0.000 0.931 32 K CB -0.336 32.370 32.500 0.344 0.000 0.714 32 K HN 0.210 nan 8.250 nan 0.000 0.440 33 V N 0.146 120.099 119.914 0.065 0.000 2.307 33 V HA -0.220 3.905 4.120 0.008 0.000 0.245 33 V C 1.917 177.988 176.094 -0.039 0.000 1.045 33 V CA 1.630 63.927 62.300 -0.005 0.000 1.024 33 V CB -0.546 31.293 31.823 0.027 0.000 0.651 33 V HN 0.502 nan 8.190 nan 0.000 0.449 34 W N 0.933 122.090 121.300 -0.238 0.000 2.335 34 W HA -0.252 4.412 4.660 0.007 0.000 0.311 34 W C 2.157 178.596 176.519 -0.133 0.000 1.213 34 W CA 2.021 59.256 57.345 -0.184 0.000 1.274 34 W CB -0.707 28.613 29.460 -0.235 0.000 1.148 34 W HN 0.237 nan 8.180 nan 0.000 0.498 35 L N 1.689 122.694 121.223 -0.364 0.000 2.042 35 L HA -0.205 4.139 4.340 0.008 0.000 0.210 35 L C 2.879 179.522 176.870 -0.378 0.000 1.076 35 L CA 3.097 57.594 54.840 -0.572 0.000 0.749 35 L CB -1.380 40.411 42.059 -0.448 0.000 0.893 35 L HN 0.205 nan 8.230 nan 0.000 0.432 36 S N -1.572 113.928 115.700 -0.333 0.000 2.383 36 S HA -0.163 4.312 4.470 0.008 0.000 0.227 36 S C 1.836 176.078 174.600 -0.597 0.000 1.026 36 S CA 1.024 58.787 58.200 -0.727 0.000 0.981 36 S CB -0.639 61.648 63.200 -1.523 0.000 0.818 36 S HN 0.552 nan 8.310 nan 0.000 0.472 37 E N 1.077 121.037 120.200 -0.400 0.000 2.106 37 E HA -0.033 4.322 4.350 0.008 0.000 0.192 37 E C 2.364 178.835 176.600 -0.216 0.000 0.984 37 E CA 1.120 57.367 56.400 -0.255 0.000 0.806 37 E CB -0.547 29.085 29.700 -0.113 0.000 0.750 37 E HN 0.495 nan 8.360 nan 0.000 0.458 38 V N 1.367 121.127 119.914 -0.256 0.000 2.358 38 V HA -0.231 3.893 4.120 0.008 0.000 0.246 38 V C 2.423 178.442 176.094 -0.124 0.000 1.047 38 V CA 1.514 63.701 62.300 -0.190 0.000 1.035 38 V CB -0.450 31.190 31.823 -0.305 0.000 0.658 38 V HN 0.239 nan 8.190 nan 0.000 0.452 39 M N -0.740 118.738 119.600 -0.203 0.000 2.175 39 M HA -0.113 4.372 4.480 0.008 0.000 0.264 39 M C 2.023 178.170 176.300 -0.256 0.000 1.063 39 M CA 1.784 56.929 55.300 -0.259 0.000 1.119 39 M CB -0.357 32.012 32.600 -0.386 0.000 1.377 39 M HN 0.258 nan 8.290 nan 0.000 0.415 40 L N -0.414 120.648 121.223 -0.267 0.000 2.478 40 L HA -0.121 4.223 4.340 0.008 0.000 0.223 40 L C 2.352 179.130 176.870 -0.153 0.000 1.140 40 L CA 0.491 55.203 54.840 -0.214 0.000 0.842 40 L CB -0.483 41.434 42.059 -0.237 0.000 0.953 40 L HN 0.370 nan 8.230 nan 0.000 0.452 41 Q N 0.186 119.903 119.800 -0.139 0.000 2.077 41 Q HA -0.246 4.098 4.340 0.008 0.000 0.206 41 Q C 1.130 177.044 176.000 -0.143 0.000 0.989 41 Q CA 1.602 57.335 55.803 -0.116 0.000 0.853 41 Q CB 0.032 28.713 28.738 -0.094 0.000 0.907 41 Q HN 0.590 nan 8.270 nan 0.000 0.418 42 Q N -0.946 118.754 119.800 -0.166 0.000 2.086 42 Q HA 0.189 4.534 4.340 0.008 0.000 0.220 42 Q C -0.904 175.014 176.000 -0.137 0.000 0.792 42 Q CA -0.046 55.621 55.803 -0.227 0.000 1.062 42 Q CB 1.933 30.379 28.738 -0.487 0.000 1.198 42 Q HN 0.035 nan 8.270 nan 0.000 0.466 43 T N 1.029 115.507 114.554 -0.126 0.000 2.912 43 T HA 0.266 4.621 4.350 0.008 0.000 0.299 43 T C -0.711 173.935 174.700 -0.091 0.000 1.052 43 T CA -0.829 61.201 62.100 -0.117 0.000 0.996 43 T CB 1.896 70.644 68.868 -0.201 0.000 1.070 43 T HN 0.194 nan 8.240 nan 0.000 0.465 44 Q N 1.822 121.590 119.800 -0.055 0.000 2.340 44 Q HA 0.451 4.796 4.340 0.008 0.000 0.249 44 Q C 0.928 176.926 176.000 -0.004 0.000 0.957 44 Q CA -0.717 55.071 55.803 -0.024 0.000 0.882 44 Q CB 0.569 29.302 28.738 -0.008 0.000 1.235 44 Q HN 0.346 nan 8.270 nan 0.000 0.439 45 V N 2.018 121.952 119.914 0.032 0.000 2.278 45 V HA -0.387 3.738 4.120 0.008 0.000 0.251 45 V C 2.334 178.484 176.094 0.093 0.000 1.062 45 V CA 2.488 64.847 62.300 0.097 0.000 1.038 45 V CB -1.694 30.203 31.823 0.122 0.000 0.646 45 V HN 0.982 nan 8.190 nan 0.000 0.447 46 A N -0.177 122.677 122.820 0.056 0.000 1.940 46 A HA -0.228 4.097 4.320 0.008 0.000 0.219 46 A C 2.383 180.006 177.584 0.065 0.000 1.176 46 A CA 2.573 54.641 52.037 0.050 0.000 0.631 46 A CB -0.992 18.026 19.000 0.030 0.000 0.814 46 A HN 0.541 nan 8.150 nan 0.000 0.446 47 T N -0.648 113.940 114.554 0.056 0.000 2.812 47 T HA -0.069 4.285 4.350 0.008 0.000 0.264 47 T C 1.849 176.629 174.700 0.134 0.000 1.042 47 T CA 1.383 63.531 62.100 0.081 0.000 1.140 47 T CB -0.300 68.580 68.868 0.019 0.000 0.870 47 T HN 0.149 nan 8.240 nan 0.000 0.445 48 V N 1.474 121.433 119.914 0.074 0.000 2.407 48 V HA -0.116 4.009 4.120 0.008 0.000 0.248 48 V C 2.350 178.588 176.094 0.240 0.000 1.055 48 V CA 1.271 63.617 62.300 0.077 0.000 1.049 48 V CB -0.610 31.199 31.823 -0.024 0.000 0.662 48 V HN 0.489 nan 8.190 nan 0.000 0.455 49 I N 0.112 120.835 120.570 0.254 0.000 2.163 49 I HA -0.200 3.974 4.170 0.008 0.000 0.243 49 I C -0.119 176.152 176.117 0.257 0.000 1.085 49 I CA 1.868 63.339 61.300 0.284 0.000 1.347 49 I CB -1.542 36.539 38.000 0.136 0.000 1.044 49 I HN 0.369 nan 8.210 nan 0.000 0.408 50 P HA -0.174 nan 4.420 nan 0.000 0.216 50 P C 1.364 178.693 177.300 0.049 0.000 1.150 50 P CA 1.558 64.690 63.100 0.054 0.000 0.837 50 P CB -0.097 31.564 31.700 -0.066 0.000 0.786 51 Y N -2.165 118.189 120.300 0.090 0.000 2.200 51 Y HA -0.155 4.399 4.550 0.008 0.000 0.290 51 Y C 2.336 178.353 175.900 0.195 0.000 1.137 51 Y CA 1.202 59.361 58.100 0.099 0.000 1.163 51 Y CB -1.175 37.230 38.460 -0.093 0.000 0.988 51 Y HN -0.108 nan 8.280 nan 0.000 0.518 52 F N 1.167 121.239 119.950 0.204 0.000 2.095 52 F HA -0.230 4.302 4.527 0.009 0.000 0.298 52 F C 2.077 178.013 175.800 0.227 0.000 1.104 52 F CA 1.901 60.009 58.000 0.179 0.000 1.232 52 F CB -0.308 38.835 39.000 0.239 0.000 0.987 52 F HN 0.050 nan 8.300 nan 0.000 0.475 53 E N -0.056 120.336 120.200 0.320 0.000 2.077 53 E HA -0.221 4.133 4.350 0.008 0.000 0.193 53 E C 2.318 178.959 176.600 0.068 0.000 0.989 53 E CA 1.303 57.805 56.400 0.170 0.000 0.800 53 E CB -0.223 29.579 29.700 0.170 0.000 0.746 53 E HN 0.455 nan 8.360 nan 0.000 0.452 54 R N -0.177 120.378 120.500 0.091 0.000 2.092 54 R HA -0.103 4.242 4.340 0.008 0.000 0.231 54 R C 2.170 178.490 176.300 0.034 0.000 1.119 54 R CA 1.049 57.171 56.100 0.037 0.000 0.970 54 R CB -0.266 30.047 30.300 0.021 0.000 0.864 54 R HN 0.140 nan 8.270 nan 0.000 0.440 55 F N 0.461 120.411 119.950 0.000 0.000 2.146 55 F HA -0.152 4.380 4.527 0.008 0.000 0.298 55 F C 2.425 178.242 175.800 0.029 0.000 1.096 55 F CA 1.222 59.283 58.000 0.101 0.000 1.275 55 F CB -0.117 38.962 39.000 0.132 0.000 1.008 55 F HN -0.079 nan 8.300 nan 0.000 0.480 56 M N -0.618 118.982 119.600 -0.000 0.000 2.296 56 M HA -0.075 4.409 4.480 0.008 0.000 0.265 56 M C 2.408 178.727 176.300 0.030 0.000 1.064 56 M CA 1.336 56.626 55.300 -0.017 0.000 1.109 56 M CB -1.721 30.756 32.600 -0.205 0.000 1.396 56 M HN 0.169 nan 8.290 nan 0.000 0.430 57 A N -0.229 122.578 122.820 -0.022 0.000 1.929 57 A HA -0.140 4.184 4.320 0.008 0.000 0.216 57 A C 2.334 179.850 177.584 -0.113 0.000 1.176 57 A CA 1.587 53.599 52.037 -0.042 0.000 0.628 57 A CB -0.414 18.557 19.000 -0.048 0.000 0.816 57 A HN 0.361 nan 8.150 nan 0.000 0.444 58 R N -0.970 119.371 120.500 -0.265 0.000 2.093 58 R HA 0.070 4.415 4.340 0.008 0.000 0.224 58 R C -0.705 175.266 176.300 -0.548 0.000 1.101 58 R CA 0.852 56.622 56.100 -0.549 0.000 0.979 58 R CB -0.410 29.292 30.300 -0.996 0.000 0.877 58 R HN 0.345 nan 8.270 nan 0.000 0.441 59 F N 0.573 120.560 119.950 0.062 0.000 2.371 59 F HA 0.437 4.969 4.527 0.008 0.000 0.343 59 F C -1.851 174.084 175.800 0.225 0.000 1.150 59 F CA -2.906 55.184 58.000 0.150 0.000 1.220 59 F CB 1.713 40.856 39.000 0.238 0.000 1.475 59 F HN -0.023 nan 8.300 nan 0.000 0.521 60 P HA -0.052 nan 4.420 nan 0.000 0.222 60 P C 0.523 177.968 177.300 0.243 0.000 1.147 60 P CA 1.234 64.482 63.100 0.247 0.000 0.790 60 P CB 0.188 31.970 31.700 0.137 0.000 0.780 61 T N -5.943 108.665 114.554 0.089 0.000 2.906 61 T HA 0.317 4.672 4.350 0.008 0.000 0.295 61 T C 0.759 175.197 174.700 -0.436 0.000 1.075 61 T CA -0.748 61.218 62.100 -0.223 0.000 1.005 61 T CB 1.599 70.413 68.868 -0.090 0.000 1.136 61 T HN -0.240 nan 8.240 nan 0.000 0.498 62 V N 1.636 121.101 119.914 -0.749 0.000 2.490 62 V HA -0.121 4.004 4.120 0.008 0.000 0.250 62 V C 2.359 178.404 176.094 -0.083 0.000 1.061 62 V CA 2.855 64.940 62.300 -0.358 0.000 1.064 62 V CB -1.228 30.479 31.823 -0.194 0.000 0.670 62 V HN 1.129 nan 8.190 nan 0.000 0.461 63 T N -0.175 114.338 114.554 -0.069 0.000 2.788 63 T HA -0.160 4.195 4.350 0.008 0.000 0.268 63 T C 1.567 176.292 174.700 0.042 0.000 1.044 63 T CA 1.609 63.702 62.100 -0.012 0.000 1.139 63 T CB -0.398 68.464 68.868 -0.010 0.000 0.867 63 T HN 0.612 nan 8.240 nan 0.000 0.454 64 D N 1.057 121.507 120.400 0.083 0.000 2.117 64 D HA -0.054 4.591 4.640 0.008 0.000 0.197 64 D C 2.108 178.555 176.300 0.245 0.000 0.987 64 D CA 0.704 54.819 54.000 0.192 0.000 0.829 64 D CB -0.311 40.642 40.800 0.255 0.000 0.961 64 D HN 0.213 nan 8.370 nan 0.000 0.460 65 L N 1.332 122.638 121.223 0.138 0.000 2.017 65 L HA -0.080 4.264 4.340 0.008 0.000 0.208 65 L C 2.249 179.139 176.870 0.033 0.000 1.073 65 L CA 1.745 56.494 54.840 -0.151 0.000 0.745 65 L CB -0.815 41.234 42.059 -0.016 0.000 0.894 65 L HN -0.051 nan 8.230 nan 0.000 0.432 66 A N -0.424 122.418 122.820 0.038 0.000 1.908 66 A HA -0.228 4.097 4.320 0.008 0.000 0.218 66 A C 2.035 179.633 177.584 0.023 0.000 1.181 66 A CA 2.002 54.007 52.037 -0.053 0.000 0.627 66 A CB -0.792 18.168 19.000 -0.066 0.000 0.818 66 A HN 0.603 nan 8.150 nan 0.000 0.445 67 N N 0.087 118.836 118.700 0.082 0.000 2.457 67 N HA 0.141 4.885 4.740 0.008 0.000 0.180 67 N C 0.674 176.282 175.510 0.163 0.000 1.050 67 N CA 0.798 53.908 53.050 0.101 0.000 0.906 67 N CB -0.482 38.055 38.487 0.082 0.000 0.968 67 N HN 0.500 nan 8.380 nan 0.000 0.445 68 A N 1.562 124.518 122.820 0.227 0.000 2.386 68 A HA 0.405 4.730 4.320 0.008 0.000 0.248 68 A C -2.201 175.490 177.584 0.178 0.000 1.082 68 A CA -0.952 51.220 52.037 0.225 0.000 0.789 68 A CB -0.175 19.023 19.000 0.331 0.000 1.025 68 A HN -0.021 nan 8.150 nan 0.000 0.490 69 P HA 0.094 nan 4.420 nan 0.000 0.271 69 P C 0.916 178.141 177.300 -0.125 0.000 1.216 69 P CA -0.452 62.670 63.100 0.035 0.000 0.776 69 P CB 0.502 32.223 31.700 0.035 0.000 0.881 70 L N 3.092 124.199 121.223 -0.193 0.000 2.081 70 L HA -0.216 4.128 4.340 0.008 0.000 0.212 70 L C 1.356 178.147 176.870 -0.132 0.000 1.080 70 L CA 2.134 56.767 54.840 -0.346 0.000 0.754 70 L CB -1.056 40.932 42.059 -0.119 0.000 0.893 70 L HN 0.264 nan 8.230 nan 0.000 0.433 71 D N -0.762 119.616 120.400 -0.037 0.000 2.219 71 D HA -0.183 4.462 4.640 0.008 0.000 0.205 71 D C 2.089 178.433 176.300 0.074 0.000 0.970 71 D CA 1.101 55.115 54.000 0.024 0.000 0.851 71 D CB 0.119 40.932 40.800 0.022 0.000 0.943 71 D HN 0.511 nan 8.370 nan 0.000 0.488 72 E N 0.322 120.555 120.200 0.056 0.000 2.152 72 E HA -0.084 4.271 4.350 0.008 0.000 0.192 72 E C 1.901 178.621 176.600 0.200 0.000 0.983 72 E CA 0.540 57.013 56.400 0.121 0.000 0.818 72 E CB -0.091 29.673 29.700 0.106 0.000 0.758 72 E HN 0.027 nan 8.360 nan 0.000 0.467 73 V N 0.868 120.854 119.914 0.121 0.000 2.295 73 V HA -0.244 3.881 4.120 0.008 0.000 0.246 73 V C 2.471 178.747 176.094 0.303 0.000 1.049 73 V CA 1.768 64.166 62.300 0.165 0.000 1.024 73 V CB -0.572 31.218 31.823 -0.056 0.000 0.648 73 V HN 0.296 nan 8.190 nan 0.000 0.447 74 L N -0.437 120.918 121.223 0.221 0.000 2.083 74 L HA -0.200 4.145 4.340 0.008 0.000 0.209 74 L C 2.588 179.706 176.870 0.413 0.000 1.083 74 L CA 2.006 57.041 54.840 0.325 0.000 0.752 74 L CB -0.832 41.345 42.059 0.198 0.000 0.899 74 L HN 0.464 nan 8.230 nan 0.000 0.433 75 H N -0.107 119.104 119.070 0.236 0.000 2.353 75 H HA -0.166 4.395 4.556 0.008 0.000 0.300 75 H C 2.014 177.508 175.328 0.275 0.000 1.090 75 H CA 1.478 57.656 56.048 0.216 0.000 1.327 75 H CB 0.137 29.973 29.762 0.124 0.000 1.383 75 H HN 0.036 nan 8.280 nan 0.000 0.508 76 L N -0.177 121.223 121.223 0.296 0.000 2.275 76 L HA -0.125 4.219 4.340 0.008 0.000 0.215 76 L C 2.015 179.231 176.870 0.576 0.000 1.119 76 L CA 1.109 56.118 54.840 0.281 0.000 0.790 76 L CB -1.020 41.099 42.059 0.100 0.000 0.919 76 L HN 0.575 nan 8.230 nan 0.000 0.443 77 W N 0.206 121.747 121.300 0.401 0.000 2.678 77 W HA -0.028 4.636 4.660 0.007 0.000 0.256 77 W C 0.219 176.796 176.519 0.096 0.000 1.280 77 W CA 0.317 57.804 57.345 0.236 0.000 1.345 77 W CB -0.023 29.500 29.460 0.104 0.000 1.118 77 W HN 0.001 nan 8.180 nan 0.000 0.629 78 T N 1.105 115.877 114.554 0.362 0.000 2.822 78 T HA 0.213 4.568 4.350 0.008 0.000 0.288 78 T C 1.069 175.870 174.700 0.168 0.000 0.991 78 T CA 1.576 63.855 62.100 0.297 0.000 1.176 78 T CB 0.174 69.148 68.868 0.177 0.000 0.951 78 T HN 0.412 nan 8.240 nan 0.000 0.526 79 G N 2.618 111.455 108.800 0.062 0.000 2.238 79 G HA2 -0.204 3.761 3.960 0.008 0.000 0.217 79 G HA3 -0.204 3.761 3.960 0.008 0.000 0.217 79 G C 0.798 175.513 174.900 -0.308 0.000 0.996 79 G CA -0.006 45.084 45.100 -0.016 0.000 0.632 79 G HN 0.645 nan 8.290 nan 0.000 0.503 80 L N 1.243 122.051 121.223 -0.692 0.000 2.446 80 L HA 0.460 4.804 4.340 0.008 0.000 0.219 80 L C 1.750 178.343 176.870 -0.462 0.000 1.116 80 L CA 0.918 55.226 54.840 -0.887 0.000 0.844 80 L CB -0.284 40.751 42.059 -1.707 0.000 0.970 80 L HN 1.129 nan 8.230 nan 0.000 0.457 81 G N -1.159 107.410 108.800 -0.385 0.000 2.814 81 G HA2 -0.318 3.647 3.960 0.008 0.000 0.677 81 G HA3 -0.318 3.647 3.960 0.008 0.000 0.677 81 G C -0.412 174.467 174.900 -0.035 0.000 1.429 81 G CA -0.354 44.629 45.100 -0.196 0.000 0.868 81 G HN 0.213 nan 8.290 nan 0.000 0.553 82 Y N -2.411 117.944 120.300 0.092 0.000 3.027 82 Y HA -0.217 4.338 4.550 0.008 0.000 0.195 82 Y C 1.446 177.423 175.900 0.128 0.000 1.381 82 Y CA 1.258 59.432 58.100 0.124 0.000 1.015 82 Y CB -2.240 36.266 38.460 0.076 0.000 1.329 82 Y HN 0.687 nan 8.280 nan 0.000 0.462 83 Y N -1.163 119.226 120.300 0.149 0.000 2.571 83 Y HA -0.056 4.498 4.550 0.008 0.000 0.294 83 Y C 2.216 178.044 175.900 -0.120 0.000 1.141 83 Y CA 0.871 58.962 58.100 -0.016 0.000 1.308 83 Y CB -0.276 38.187 38.460 0.006 0.000 1.002 83 Y HN 0.574 nan 8.280 nan 0.000 0.551 84 A N 0.551 123.435 122.820 0.108 0.000 1.986 84 A HA -0.251 4.073 4.320 0.008 0.000 0.220 84 A C 2.306 179.854 177.584 -0.060 0.000 1.171 84 A CA 1.629 53.686 52.037 0.032 0.000 0.640 84 A CB -0.503 18.540 19.000 0.071 0.000 0.811 84 A HN 0.428 nan 8.150 nan 0.000 0.451 85 R N -0.696 119.746 120.500 -0.097 0.000 2.091 85 R HA -0.134 4.211 4.340 0.008 0.000 0.238 85 R C 2.448 178.437 176.300 -0.518 0.000 1.136 85 R CA 1.329 57.303 56.100 -0.209 0.000 0.959 85 R CB -0.436 29.817 30.300 -0.079 0.000 0.856 85 R HN 0.539 nan 8.270 nan 0.000 0.437 86 A N 0.986 123.283 122.820 -0.872 0.000 1.929 86 A HA -0.103 4.222 4.320 0.008 0.000 0.216 86 A C 2.070 179.441 177.584 -0.355 0.000 1.176 86 A CA 0.874 52.324 52.037 -0.978 0.000 0.628 86 A CB -0.234 18.015 19.000 -1.253 0.000 0.816 86 A HN 0.191 nan 8.150 nan 0.000 0.444 87 R N -0.225 120.156 120.500 -0.198 0.000 2.075 87 R HA -0.087 4.258 4.340 0.008 0.000 0.232 87 R C 1.717 178.014 176.300 -0.004 0.000 1.126 87 R CA 1.417 57.489 56.100 -0.047 0.000 0.963 87 R CB -0.328 29.964 30.300 -0.014 0.000 0.858 87 R HN 0.464 nan 8.270 nan 0.000 0.435 88 N N 0.955 119.637 118.700 -0.030 0.000 2.244 88 N HA -0.139 4.606 4.740 0.008 0.000 0.183 88 N C 1.733 177.297 175.510 0.089 0.000 1.016 88 N CA 0.765 53.830 53.050 0.026 0.000 0.866 88 N CB -0.155 38.345 38.487 0.022 0.000 0.980 88 N HN 0.096 nan 8.380 nan 0.000 0.430 89 L N 0.730 121.968 121.223 0.025 0.000 2.046 89 L HA -0.156 4.189 4.340 0.008 0.000 0.208 89 L C 2.304 179.340 176.870 0.277 0.000 1.077 89 L CA 1.711 56.630 54.840 0.131 0.000 0.747 89 L CB -0.553 41.394 42.059 -0.187 0.000 0.896 89 L HN 0.333 nan 8.230 nan 0.000 0.432 90 H N -0.508 118.588 119.070 0.044 0.000 2.357 90 H HA -0.159 4.401 4.556 0.008 0.000 0.301 90 H C 2.078 177.444 175.328 0.063 0.000 1.082 90 H CA 1.717 57.796 56.048 0.051 0.000 1.342 90 H CB 0.340 30.102 29.762 0.001 0.000 1.389 90 H HN 0.344 nan 8.280 nan 0.000 0.511 91 K N 0.212 120.643 120.400 0.051 0.000 2.097 91 K HA -0.076 4.249 4.320 0.008 0.000 0.206 91 K C 2.374 178.954 176.600 -0.033 0.000 1.049 91 K CA 0.942 57.208 56.287 -0.035 0.000 0.933 91 K CB -0.000 32.500 32.500 0.001 0.000 0.717 91 K HN 0.215 nan 8.250 nan 0.000 0.442 92 A N 1.558 124.412 122.820 0.057 0.000 1.902 92 A HA -0.119 4.206 4.320 0.008 0.000 0.217 92 A C 2.397 179.937 177.584 -0.073 0.000 1.181 92 A CA 1.813 53.854 52.037 0.008 0.000 0.623 92 A CB -0.769 18.322 19.000 0.152 0.000 0.818 92 A HN 0.323 nan 8.150 nan 0.000 0.443 93 A N -0.625 122.238 122.820 0.072 0.000 1.908 93 A HA -0.248 4.077 4.320 0.008 0.000 0.218 93 A C 2.119 179.647 177.584 -0.093 0.000 1.181 93 A CA 1.764 53.818 52.037 0.030 0.000 0.627 93 A CB -0.626 18.483 19.000 0.182 0.000 0.818 93 A HN 0.661 nan 8.150 nan 0.000 0.445 94 Q N -0.781 118.927 119.800 -0.154 0.000 2.124 94 Q HA -0.222 4.123 4.340 0.008 0.000 0.202 94 Q C 2.279 178.197 176.000 -0.136 0.000 0.977 94 Q CA 1.650 57.353 55.803 -0.165 0.000 0.850 94 Q CB -0.191 28.417 28.738 -0.217 0.000 0.901 94 Q HN 0.779 nan 8.270 nan 0.000 0.429 95 Q N -0.312 119.406 119.800 -0.136 0.000 2.167 95 Q HA -0.104 4.241 4.340 0.008 0.000 0.202 95 Q C 2.167 178.077 176.000 -0.150 0.000 0.970 95 Q CA 1.117 56.834 55.803 -0.144 0.000 0.855 95 Q CB 0.139 28.798 28.738 -0.132 0.000 0.911 95 Q HN 0.211 nan 8.270 nan 0.000 0.438 96 V N 0.835 120.658 119.914 -0.152 0.000 2.358 96 V HA -0.233 3.892 4.120 0.008 0.000 0.246 96 V C 2.240 178.284 176.094 -0.084 0.000 1.047 96 V CA 1.719 63.952 62.300 -0.112 0.000 1.035 96 V CB -0.820 30.835 31.823 -0.280 0.000 0.658 96 V HN 0.368 nan 8.190 nan 0.000 0.452 97 A N -0.203 122.560 122.820 -0.096 0.000 1.902 97 A HA -0.216 4.109 4.320 0.008 0.000 0.217 97 A C 2.402 179.933 177.584 -0.088 0.000 1.181 97 A CA 2.604 54.596 52.037 -0.076 0.000 0.623 97 A CB -0.877 18.082 19.000 -0.068 0.000 0.818 97 A HN 0.503 nan 8.150 nan 0.000 0.443 98 T N -0.036 114.449 114.554 -0.115 0.000 2.809 98 T HA 0.068 4.422 4.350 0.008 0.000 0.260 98 T C 1.753 176.349 174.700 -0.173 0.000 1.039 98 T CA 1.307 63.332 62.100 -0.125 0.000 1.141 98 T CB -0.225 68.569 68.868 -0.123 0.000 0.869 98 T HN 0.319 nan 8.240 nan 0.000 0.437 99 L N -0.286 120.769 121.223 -0.279 0.000 2.307 99 L HA 0.127 4.472 4.340 0.008 0.000 0.211 99 L C 1.533 178.083 176.870 -0.533 0.000 1.099 99 L CA 0.885 55.445 54.840 -0.467 0.000 0.816 99 L CB -0.074 41.537 42.059 -0.746 0.000 0.952 99 L HN 0.349 nan 8.230 nan 0.000 0.455 100 H N -0.762 118.240 119.070 -0.113 0.000 2.649 100 H HA 0.269 4.829 4.556 0.008 0.000 0.258 100 H C 1.227 176.505 175.328 -0.084 0.000 1.165 100 H CA 0.545 56.527 56.048 -0.109 0.000 1.006 100 H CB 0.870 30.538 29.762 -0.157 0.000 1.743 100 H HN 0.274 nan 8.280 nan 0.000 0.609 101 G N 0.993 109.790 108.800 -0.005 0.000 2.168 101 G HA2 -0.303 3.661 3.960 0.008 0.000 0.257 101 G HA3 -0.303 3.661 3.960 0.008 0.000 0.257 101 G C 1.327 176.224 174.900 -0.005 0.000 0.997 101 G CA 0.765 45.861 45.100 -0.007 0.000 0.708 101 G HN 0.927 nan 8.290 nan 0.000 0.520 102 G N -1.053 107.740 108.800 -0.012 0.000 2.179 102 G HA2 -0.270 3.695 3.960 0.008 0.000 0.260 102 G HA3 -0.270 3.695 3.960 0.008 0.000 0.260 102 G C 0.269 175.163 174.900 -0.010 0.000 0.977 102 G CA 1.385 46.471 45.100 -0.022 0.000 0.641 102 G HN 1.369 nan 8.290 nan 0.000 0.533 103 K N 0.192 120.597 120.400 0.007 0.000 2.240 103 K HA 0.559 4.884 4.320 0.008 0.000 0.271 103 K C -0.212 176.385 176.600 -0.006 0.000 1.018 103 K CA -1.105 55.197 56.287 0.024 0.000 0.874 103 K CB 0.351 32.868 32.500 0.027 0.000 1.098 103 K HN -0.019 nan 8.250 nan 0.000 0.458 104 F N 6.879 126.778 119.950 -0.084 0.000 2.612 104 F HA 0.020 4.551 4.527 0.008 0.000 0.389 104 F C -1.543 174.144 175.800 -0.189 0.000 1.055 104 F CA -0.939 56.976 58.000 -0.142 0.000 1.232 104 F CB 0.424 39.382 39.000 -0.071 0.000 1.044 104 F HN 0.516 nan 8.300 nan 0.000 0.560 105 P HA -0.001 nan 4.420 nan 0.000 0.269 105 P C -0.726 176.514 177.300 -0.100 0.000 1.215 105 P CA 0.133 62.969 63.100 -0.440 0.000 0.780 105 P CB 0.702 31.933 31.700 -0.781 0.000 0.898 106 E N -0.757 119.399 120.200 -0.072 0.000 2.660 106 E HA 0.078 4.433 4.350 0.008 0.000 0.216 106 E C 0.119 176.745 176.600 0.043 0.000 0.986 106 E CA 0.004 56.423 56.400 0.031 0.000 1.037 106 E CB 0.691 30.419 29.700 0.046 0.000 1.041 106 E HN 0.538 nan 8.360 nan 0.000 0.480 107 T N -2.874 111.676 114.554 -0.007 0.000 2.855 107 T HA 0.245 4.600 4.350 0.008 0.000 0.281 107 T C 0.571 175.283 174.700 0.021 0.000 1.007 107 T CA -0.776 61.354 62.100 0.050 0.000 1.009 107 T CB 1.313 70.201 68.868 0.033 0.000 0.983 107 T HN -0.032 nan 8.240 nan 0.000 0.455 108 F N 1.877 121.781 119.950 -0.076 0.000 2.091 108 F HA -0.059 4.473 4.527 0.008 0.000 0.299 108 F C 2.450 178.149 175.800 -0.170 0.000 1.103 108 F CA 2.284 60.146 58.000 -0.230 0.000 1.228 108 F CB -0.041 38.704 39.000 -0.425 0.000 0.984 108 F HN 0.908 nan 8.300 nan 0.000 0.477 109 E N -0.079 120.181 120.200 0.100 0.000 2.110 109 E HA -0.246 4.108 4.350 0.008 0.000 0.193 109 E C 1.971 178.518 176.600 -0.089 0.000 0.988 109 E CA 1.577 57.992 56.400 0.024 0.000 0.804 109 E CB -0.198 29.534 29.700 0.053 0.000 0.745 109 E HN 0.595 nan 8.360 nan 0.000 0.458 110 E N -0.316 119.820 120.200 -0.106 0.000 2.152 110 E HA -0.109 4.246 4.350 0.008 0.000 0.192 110 E C 2.074 178.525 176.600 -0.249 0.000 0.983 110 E CA 0.866 57.178 56.400 -0.147 0.000 0.818 110 E CB 0.327 29.916 29.700 -0.186 0.000 0.758 110 E HN 0.133 nan 8.360 nan 0.000 0.467 111 V N 0.974 120.707 119.914 -0.303 0.000 2.379 111 V HA -0.181 3.943 4.120 0.008 0.000 0.245 111 V C 2.185 178.080 176.094 -0.331 0.000 1.044 111 V CA 1.757 63.856 62.300 -0.335 0.000 1.036 111 V CB -0.421 31.233 31.823 -0.283 0.000 0.664 111 V HN 0.297 nan 8.190 nan 0.000 0.453 112 A N -0.202 122.361 122.820 -0.428 0.000 2.168 112 A HA 0.134 4.458 4.320 0.008 0.000 0.215 112 A C 2.237 179.712 177.584 -0.181 0.000 1.152 112 A CA 1.338 53.169 52.037 -0.343 0.000 0.716 112 A CB -0.450 18.285 19.000 -0.442 0.000 0.794 112 A HN 0.534 nan 8.150 nan 0.000 0.465 113 A N -0.425 122.299 122.820 -0.160 0.000 2.119 113 A HA 0.303 4.627 4.320 0.008 0.000 0.217 113 A C 0.943 178.469 177.584 -0.097 0.000 1.153 113 A CA 0.024 52.000 52.037 -0.102 0.000 0.692 113 A CB -0.414 18.538 19.000 -0.080 0.000 0.799 113 A HN 0.454 nan 8.150 nan 0.000 0.458 114 L N 1.430 122.574 121.223 -0.132 0.000 2.456 114 L HA 0.199 4.543 4.340 0.008 0.000 0.272 114 L C -2.103 174.746 176.870 -0.034 0.000 1.189 114 L CA -1.854 52.919 54.840 -0.111 0.000 0.846 114 L CB 0.213 42.158 42.059 -0.191 0.000 1.111 114 L HN 0.082 nan 8.230 nan 0.000 0.475 115 P HA 0.054 nan 4.420 nan 0.000 0.268 115 P C 0.761 178.108 177.300 0.078 0.000 1.205 115 P CA 0.406 63.521 63.100 0.025 0.000 0.771 115 P CB 0.913 32.627 31.700 0.023 0.000 0.858 116 G N 0.885 109.724 108.800 0.065 0.000 2.179 116 G HA2 -0.190 3.774 3.960 0.008 0.000 0.260 116 G HA3 -0.190 3.774 3.960 0.008 0.000 0.260 116 G C -0.180 174.782 174.900 0.104 0.000 0.977 116 G CA 0.013 45.163 45.100 0.083 0.000 0.641 116 G HN 0.554 nan 8.290 nan 0.000 0.533 117 V N 1.043 121.011 119.914 0.090 0.000 2.378 117 V HA 0.767 4.892 4.120 0.008 0.000 0.288 117 V C 0.937 177.036 176.094 0.009 0.000 1.016 117 V CA -0.005 62.342 62.300 0.078 0.000 0.840 117 V CB 1.123 32.994 31.823 0.079 0.000 0.994 117 V HN 0.689 nan 8.190 nan 0.000 0.431 118 G N 3.116 111.930 108.800 0.023 0.000 2.671 118 G HA2 0.395 4.359 3.960 0.008 0.000 0.275 118 G HA3 0.395 4.359 3.960 0.008 0.000 0.275 118 G C 0.637 175.547 174.900 0.017 0.000 1.368 118 G CA -0.478 44.635 45.100 0.021 0.000 1.044 118 G HN 0.605 nan 8.290 nan 0.000 0.543 119 R N -0.978 119.573 120.500 0.085 0.000 2.073 119 R HA -0.094 4.251 4.340 0.008 0.000 0.234 119 R C 2.621 179.085 176.300 0.272 0.000 1.134 119 R CA 2.132 58.323 56.100 0.150 0.000 0.952 119 R CB -0.538 29.783 30.300 0.034 0.000 0.850 119 R HN 0.461 nan 8.270 nan 0.000 0.433 120 S N -0.814 115.118 115.700 0.385 0.000 2.368 120 S HA -0.095 4.380 4.470 0.008 0.000 0.224 120 S C 1.730 176.460 174.600 0.217 0.000 1.029 120 S CA 1.762 60.212 58.200 0.416 0.000 0.988 120 S CB -0.249 63.142 63.200 0.319 0.000 0.838 120 S HN 0.505 nan 8.310 nan 0.000 0.462 121 T N 2.205 116.838 114.554 0.131 0.000 2.720 121 T HA -0.023 4.331 4.350 0.008 0.000 0.268 121 T C 2.058 176.789 174.700 0.053 0.000 1.037 121 T CA 1.362 63.514 62.100 0.087 0.000 1.144 121 T CB -0.739 68.179 68.868 0.083 0.000 0.864 121 T HN 0.524 nan 8.240 nan 0.000 0.444 122 A N 1.399 124.186 122.820 -0.056 0.000 1.883 122 A HA 0.073 4.398 4.320 0.008 0.000 0.217 122 A C 2.636 180.139 177.584 -0.135 0.000 1.186 122 A CA 1.902 53.780 52.037 -0.266 0.000 0.624 122 A CB -1.336 17.151 19.000 -0.856 0.000 0.822 122 A HN 0.523 nan 8.150 nan 0.000 0.444 123 G N -0.955 107.909 108.800 0.107 0.000 2.448 123 G HA2 0.108 4.072 3.960 0.008 0.000 0.218 123 G HA3 0.108 4.072 3.960 0.008 0.000 0.218 123 G C 1.653 176.713 174.900 0.267 0.000 1.135 123 G CA 1.240 46.514 45.100 0.289 0.000 0.784 123 G HN 0.765 nan 8.290 nan 0.000 0.543 124 A N 0.893 123.829 122.820 0.194 0.000 1.902 124 A HA 0.062 4.386 4.320 0.008 0.000 0.217 124 A C 2.355 180.018 177.584 0.132 0.000 1.181 124 A CA 1.169 53.301 52.037 0.157 0.000 0.623 124 A CB -0.345 18.719 19.000 0.106 0.000 0.818 124 A HN 0.350 nan 8.150 nan 0.000 0.443 125 I N -0.389 120.243 120.570 0.104 0.000 2.179 125 I HA -0.261 3.913 4.170 0.008 0.000 0.242 125 I C 2.319 178.499 176.117 0.106 0.000 1.088 125 I CA 1.231 62.578 61.300 0.079 0.000 1.357 125 I CB -0.221 37.819 38.000 0.066 0.000 1.051 125 I HN 0.284 nan 8.210 nan 0.000 0.409 126 L N -0.166 121.150 121.223 0.155 0.000 2.179 126 L HA -0.107 4.238 4.340 0.008 0.000 0.208 126 L C 2.754 179.769 176.870 0.242 0.000 1.096 126 L CA 1.215 56.185 54.840 0.216 0.000 0.779 126 L CB -0.561 41.681 42.059 0.307 0.000 0.922 126 L HN 0.334 nan 8.230 nan 0.000 0.443 127 S N 0.237 116.106 115.700 0.280 0.000 2.357 127 S HA -0.110 4.365 4.470 0.008 0.000 0.221 127 S C 1.944 176.640 174.600 0.161 0.000 1.031 127 S CA 0.754 59.090 58.200 0.226 0.000 0.982 127 S CB -0.659 62.702 63.200 0.268 0.000 0.853 127 S HN 0.319 nan 8.310 nan 0.000 0.458 128 L N 2.030 123.341 121.223 0.148 0.000 2.109 128 L HA -0.005 4.340 4.340 0.008 0.000 0.207 128 L C 3.041 179.978 176.870 0.111 0.000 1.086 128 L CA 1.383 56.297 54.840 0.122 0.000 0.760 128 L CB -0.594 41.535 42.059 0.116 0.000 0.910 128 L HN 0.601 nan 8.230 nan 0.000 0.437 129 S N -1.115 114.647 115.700 0.103 0.000 2.470 129 S HA 0.108 4.583 4.470 0.008 0.000 0.222 129 S C 1.523 176.174 174.600 0.085 0.000 1.024 129 S CA 0.093 58.347 58.200 0.091 0.000 0.931 129 S CB 0.095 63.337 63.200 0.070 0.000 0.791 129 S HN 0.366 nan 8.310 nan 0.000 0.513 130 L N 0.201 121.476 121.223 0.088 0.000 3.086 130 L HA 0.478 4.822 4.340 0.008 0.000 0.274 130 L C 1.451 178.350 176.870 0.049 0.000 1.184 130 L CA 0.208 55.090 54.840 0.069 0.000 1.002 130 L CB 0.411 42.514 42.059 0.073 0.000 1.383 130 L HN 0.481 nan 8.230 nan 0.000 0.582 131 G N 0.931 109.769 108.800 0.064 0.000 2.143 131 G HA2 -0.235 3.729 3.960 0.008 0.000 0.248 131 G HA3 -0.235 3.729 3.960 0.008 0.000 0.248 131 G C 0.228 175.084 174.900 -0.073 0.000 0.991 131 G CA -0.003 45.123 45.100 0.042 0.000 0.689 131 G HN 0.227 nan 8.290 nan 0.000 0.522 132 K N 0.076 120.435 120.400 -0.069 0.000 2.202 132 K HA 0.267 4.591 4.320 0.008 0.000 0.264 132 K C -0.003 176.432 176.600 -0.274 0.000 1.010 132 K CA -0.371 55.748 56.287 -0.281 0.000 0.940 132 K CB 0.483 32.967 32.500 -0.027 0.000 0.983 132 K HN 0.553 nan 8.250 nan 0.000 0.475 133 H N 1.510 120.328 119.070 -0.420 0.000 2.745 133 H HA 0.189 4.750 4.556 0.009 0.000 0.235 133 H C -0.953 174.055 175.328 -0.533 0.000 1.815 133 H CA -0.434 55.392 56.048 -0.369 0.000 1.321 133 H CB -0.464 29.117 29.762 -0.301 0.000 1.716 133 H HN 0.201 nan 8.280 nan 0.000 0.546 134 F N 2.240 122.287 119.950 0.162 0.000 2.532 134 F HA 0.361 4.892 4.527 0.008 0.000 0.321 134 F C -2.202 173.707 175.800 0.183 0.000 1.089 134 F CA -3.040 55.042 58.000 0.136 0.000 0.926 134 F CB 1.682 40.787 39.000 0.174 0.000 1.168 134 F HN 0.219 nan 8.300 nan 0.000 0.459 135 P HA 0.557 nan 4.420 nan 0.000 0.280 135 P C -0.904 176.663 177.300 0.445 0.000 1.272 135 P CA -0.399 62.920 63.100 0.365 0.000 0.819 135 P CB 1.738 33.642 31.700 0.339 0.000 1.122 136 I N -2.440 118.320 120.570 0.316 0.000 2.957 136 I HA 0.718 4.893 4.170 0.008 0.000 0.310 136 I C -0.840 175.254 176.117 -0.039 0.000 1.063 136 I CA -1.380 60.059 61.300 0.231 0.000 1.033 136 I CB 2.215 40.315 38.000 0.167 0.000 1.230 136 I HN 0.101 nan 8.210 nan 0.000 0.447 137 L N 3.545 124.657 121.223 -0.185 0.000 2.400 137 L HA 0.346 4.691 4.340 0.008 0.000 0.261 137 L C -0.985 175.735 176.870 -0.250 0.000 1.554 137 L CA -0.038 54.528 54.840 -0.456 0.000 0.774 137 L CB 0.107 41.378 42.059 -1.315 0.000 0.964 137 L HN 0.892 nan 8.230 nan 0.000 0.524 138 D N -0.519 119.810 120.400 -0.118 0.000 2.506 138 D HA 0.349 4.994 4.640 0.008 0.000 0.272 138 D C 1.321 177.570 176.300 -0.084 0.000 1.214 138 D CA 0.064 54.019 54.000 -0.075 0.000 1.067 138 D CB 0.489 41.266 40.800 -0.038 0.000 1.117 138 D HN 0.130 nan 8.370 nan 0.000 0.578 139 G N -0.692 108.073 108.800 -0.059 0.000 2.432 139 G HA2 -0.273 3.691 3.960 0.008 0.000 0.219 139 G HA3 -0.273 3.691 3.960 0.008 0.000 0.219 139 G C 1.302 176.179 174.900 -0.038 0.000 1.135 139 G CA 0.411 45.483 45.100 -0.046 0.000 0.767 139 G HN 0.423 nan 8.290 nan 0.000 0.550 140 N N 0.387 119.064 118.700 -0.038 0.000 2.106 140 N HA -0.091 4.653 4.740 0.008 0.000 0.188 140 N C 2.379 177.866 175.510 -0.040 0.000 1.029 140 N CA 1.146 54.175 53.050 -0.035 0.000 0.848 140 N CB -0.569 37.899 38.487 -0.032 0.000 1.007 140 N HN 0.181 nan 8.380 nan 0.000 0.423 141 V N 1.631 121.515 119.914 -0.051 0.000 2.427 141 V HA -0.172 3.953 4.120 0.008 0.000 0.248 141 V C 2.200 178.262 176.094 -0.054 0.000 1.051 141 V CA 1.362 63.631 62.300 -0.051 0.000 1.048 141 V CB -0.378 31.405 31.823 -0.067 0.000 0.666 141 V HN 0.292 nan 8.190 nan 0.000 0.456 142 K N -0.183 120.168 120.400 -0.082 0.000 2.063 142 K HA -0.235 4.090 4.320 0.008 0.000 0.208 142 K C 2.422 179.017 176.600 -0.009 0.000 1.048 142 K CA 1.768 58.009 56.287 -0.077 0.000 0.928 142 K CB -0.232 32.213 32.500 -0.092 0.000 0.713 142 K HN 0.306 nan 8.250 nan 0.000 0.442 143 R N 0.701 121.205 120.500 0.006 0.000 2.066 143 R HA -0.111 4.233 4.340 0.008 0.000 0.232 143 R C 2.172 178.502 176.300 0.050 0.000 1.131 143 R CA 1.129 57.256 56.100 0.044 0.000 0.955 143 R CB -0.151 30.169 30.300 0.033 0.000 0.851 143 R HN -0.028 nan 8.270 nan 0.000 0.432 144 V N 1.389 121.319 119.914 0.027 0.000 2.255 144 V HA -0.284 3.841 4.120 0.008 0.000 0.247 144 V C 2.344 178.507 176.094 0.116 0.000 1.051 144 V CA 1.869 64.194 62.300 0.042 0.000 1.018 144 V CB -0.432 31.407 31.823 0.026 0.000 0.641 144 V HN 0.348 nan 8.190 nan 0.000 0.445 145 L N -0.058 121.244 121.223 0.131 0.000 2.093 145 L HA -0.113 4.232 4.340 0.008 0.000 0.208 145 L C 2.697 179.658 176.870 0.152 0.000 1.085 145 L CA 1.463 56.416 54.840 0.188 0.000 0.755 145 L CB -0.788 41.318 42.059 0.079 0.000 0.904 145 L HN 0.358 nan 8.230 nan 0.000 0.435 146 A N 0.102 122.972 122.820 0.083 0.000 1.930 146 A HA -0.172 4.153 4.320 0.008 0.000 0.217 146 A C 2.389 179.967 177.584 -0.010 0.000 1.175 146 A CA 1.318 53.393 52.037 0.064 0.000 0.627 146 A CB -0.360 18.707 19.000 0.111 0.000 0.815 146 A HN 0.312 nan 8.150 nan 0.000 0.443 147 R N -1.540 118.990 120.500 0.050 0.000 2.062 147 R HA -0.080 4.264 4.340 0.008 0.000 0.229 147 R C 2.325 178.560 176.300 -0.109 0.000 1.128 147 R CA 1.279 57.386 56.100 0.011 0.000 0.960 147 R CB -0.828 29.554 30.300 0.137 0.000 0.855 147 R HN 0.600 nan 8.270 nan 0.000 0.432 148 C N -0.030 119.230 119.300 -0.068 0.000 2.413 148 C HA -0.115 4.350 4.460 0.008 0.000 0.277 148 C C 1.627 176.383 174.990 -0.390 0.000 1.265 148 C CA 0.711 59.605 59.018 -0.207 0.000 1.752 148 C CB -0.580 27.081 27.740 -0.131 0.000 1.998 148 C HN 0.467 nan 8.230 nan 0.000 0.489 149 Y N 0.201 120.450 120.300 -0.085 0.000 2.555 149 Y HA 0.471 5.028 4.550 0.011 0.000 0.259 149 Y C 1.316 177.081 175.900 -0.225 0.000 1.179 149 Y CA 0.547 58.580 58.100 -0.111 0.000 1.230 149 Y CB -0.526 37.889 38.460 -0.075 0.000 1.146 149 Y HN 0.280 nan 8.280 nan 0.000 0.526 150 A N 0.102 122.696 122.820 -0.377 0.000 2.610 150 A HA -0.186 4.139 4.320 0.008 0.000 0.299 150 A C -0.243 177.085 177.584 -0.426 0.000 1.487 150 A CA 0.596 52.108 52.037 -0.874 0.000 0.743 150 A CB -2.257 16.436 19.000 -0.511 0.000 1.070 150 A HN 0.110 nan 8.150 nan 0.000 0.439 151 V N 2.528 122.316 119.914 -0.210 0.000 2.299 151 V HA 0.383 4.507 4.120 0.008 0.000 0.255 151 V C 1.193 177.430 176.094 0.238 0.000 1.100 151 V CA 0.262 62.586 62.300 0.039 0.000 0.938 151 V CB 0.264 32.109 31.823 0.037 0.000 1.139 151 V HN 1.071 nan 8.190 nan 0.000 0.490 152 S N 3.649 119.546 115.700 0.328 0.000 2.652 152 S HA 0.848 5.323 4.470 0.008 0.000 0.267 152 S C 0.472 175.180 174.600 0.180 0.000 1.201 152 S CA 0.109 58.497 58.200 0.313 0.000 0.996 152 S CB 1.359 64.708 63.200 0.248 0.000 1.054 152 S HN 2.005 nan 8.310 nan 0.000 0.561 153 G N -1.159 107.734 108.800 0.154 0.000 2.690 153 G HA2 -0.087 3.878 3.960 0.008 0.000 0.686 153 G HA3 -0.087 3.878 3.960 0.008 0.000 0.686 153 G C -0.999 174.031 174.900 0.217 0.000 1.277 153 G CA -0.432 44.764 45.100 0.159 0.000 0.799 153 G HN 1.222 nan 8.290 nan 0.000 0.613 154 W N 3.658 124.977 121.300 0.030 0.000 2.345 154 W HA 0.621 5.285 4.660 0.007 0.000 0.308 154 W C -1.657 174.879 176.519 0.029 0.000 1.273 154 W CA -2.259 55.102 57.345 0.026 0.000 1.243 154 W CB 1.159 30.631 29.460 0.020 0.000 1.260 154 W HN 0.387 nan 8.180 nan 0.000 0.509 155 P HA -0.040 nan 4.420 nan 0.000 0.239 155 P C 1.512 178.368 177.300 -0.739 0.000 1.184 155 P CA 1.384 64.247 63.100 -0.396 0.000 0.760 155 P CB 0.151 31.703 31.700 -0.247 0.000 0.884 156 G N -0.820 106.942 108.800 -1.731 0.000 2.598 156 G HA2 -0.107 3.858 3.960 0.008 0.000 0.215 156 G HA3 -0.107 3.858 3.960 0.008 0.000 0.215 156 G C 0.622 174.962 174.900 -0.934 0.000 1.131 156 G CA 0.309 44.243 45.100 -1.942 0.000 0.785 156 G HN 0.155 nan 8.290 nan 0.000 0.539 157 K N 0.387 120.482 120.400 -0.507 0.000 2.201 157 K HA 0.311 4.636 4.320 0.008 0.000 0.278 157 K C 0.919 177.456 176.600 -0.105 0.000 1.027 157 K CA -0.721 55.491 56.287 -0.124 0.000 0.909 157 K CB 1.913 34.447 32.500 0.056 0.000 1.062 157 K HN 0.080 nan 8.250 nan 0.000 0.465 158 K N 2.931 123.301 120.400 -0.050 0.000 2.063 158 K HA -0.221 4.104 4.320 0.008 0.000 0.208 158 K C 1.308 177.909 176.600 0.003 0.000 1.048 158 K CA 2.048 58.323 56.287 -0.020 0.000 0.928 158 K CB 0.200 32.700 32.500 -0.001 0.000 0.713 158 K HN 0.702 nan 8.250 nan 0.000 0.442 159 E N -0.059 120.146 120.200 0.009 0.000 2.153 159 E HA -0.158 4.196 4.350 0.008 0.000 0.194 159 E C 1.779 178.389 176.600 0.017 0.000 0.988 159 E CA 1.429 57.840 56.400 0.019 0.000 0.811 159 E CB -0.168 29.546 29.700 0.024 0.000 0.746 159 E HN 0.172 nan 8.360 nan 0.000 0.466 160 V N 1.256 121.172 119.914 0.003 0.000 2.379 160 V HA -0.176 3.949 4.120 0.008 0.000 0.243 160 V C 2.395 178.476 176.094 -0.021 0.000 1.035 160 V CA 1.894 64.192 62.300 -0.003 0.000 1.035 160 V CB -0.428 31.392 31.823 -0.005 0.000 0.673 160 V HN 0.206 nan 8.190 nan 0.000 0.457 161 E N 1.034 121.210 120.200 -0.039 0.000 2.085 161 E HA -0.227 4.128 4.350 0.008 0.000 0.194 161 E C 1.982 178.644 176.600 0.103 0.000 0.994 161 E CA 1.646 58.035 56.400 -0.018 0.000 0.801 161 E CB -0.251 29.450 29.700 0.001 0.000 0.743 161 E HN 0.531 nan 8.360 nan 0.000 0.453 162 N N 0.216 118.990 118.700 0.124 0.000 2.244 162 N HA -0.153 4.591 4.740 0.008 0.000 0.183 162 N C 1.512 177.089 175.510 0.113 0.000 1.016 162 N CA 1.176 54.324 53.050 0.165 0.000 0.866 162 N CB -0.245 38.293 38.487 0.085 0.000 0.980 162 N HN 0.210 nan 8.380 nan 0.000 0.430 163 K N 0.918 121.346 120.400 0.046 0.000 2.057 163 K HA 0.009 4.334 4.320 0.008 0.000 0.206 163 K C 1.925 178.514 176.600 -0.018 0.000 1.050 163 K CA 0.722 57.013 56.287 0.008 0.000 0.935 163 K CB -0.052 32.447 32.500 -0.003 0.000 0.715 163 K HN 0.063 nan 8.250 nan 0.000 0.439 164 L N -0.750 120.450 121.223 -0.039 0.000 2.056 164 L HA -0.143 4.202 4.340 0.008 0.000 0.207 164 L C 2.178 178.974 176.870 -0.123 0.000 1.078 164 L CA 1.261 56.030 54.840 -0.118 0.000 0.749 164 L CB -0.439 41.506 42.059 -0.189 0.000 0.901 164 L HN 0.338 nan 8.230 nan 0.000 0.433 165 W N -0.467 120.807 121.300 -0.042 0.000 2.363 165 W HA -0.228 4.436 4.660 0.008 0.000 0.296 165 W C 3.109 179.594 176.519 -0.057 0.000 1.212 165 W CA 1.425 58.748 57.345 -0.036 0.000 1.260 165 W CB -0.344 29.099 29.460 -0.029 0.000 1.131 165 W HN 0.072 nan 8.180 nan 0.000 0.530 166 S N 0.363 116.157 115.700 0.157 0.000 2.368 166 S HA -0.177 4.298 4.470 0.008 0.000 0.225 166 S C 1.809 176.379 174.600 -0.051 0.000 1.030 166 S CA 1.401 59.626 58.200 0.041 0.000 0.999 166 S CB -0.442 62.759 63.200 0.002 0.000 0.844 166 S HN 0.217 nan 8.310 nan 0.000 0.459 167 L N 0.852 122.005 121.223 -0.116 0.000 2.046 167 L HA -0.051 4.294 4.340 0.008 0.000 0.208 167 L C 2.908 179.658 176.870 -0.200 0.000 1.077 167 L CA 1.458 56.148 54.840 -0.251 0.000 0.747 167 L CB -0.665 41.194 42.059 -0.333 0.000 0.896 167 L HN 0.359 nan 8.230 nan 0.000 0.432 168 S N -0.360 115.284 115.700 -0.094 0.000 2.368 168 S HA -0.198 4.277 4.470 0.008 0.000 0.225 168 S C 1.838 176.444 174.600 0.009 0.000 1.030 168 S CA 1.396 59.577 58.200 -0.030 0.000 0.999 168 S CB -0.092 63.108 63.200 0.001 0.000 0.844 168 S HN 0.429 nan 8.310 nan 0.000 0.459 169 E N 0.568 120.797 120.200 0.049 0.000 2.058 169 E HA -0.217 4.137 4.350 0.008 0.000 0.194 169 E C 2.416 178.972 176.600 -0.073 0.000 0.997 169 E CA 1.500 57.912 56.400 0.020 0.000 0.801 169 E CB -0.202 29.518 29.700 0.032 0.000 0.746 169 E HN 0.632 nan 8.360 nan 0.000 0.450 170 Q N 0.044 119.772 119.800 -0.119 0.000 2.124 170 Q HA -0.137 4.208 4.340 0.008 0.000 0.202 170 Q C 2.395 178.272 176.000 -0.205 0.000 0.977 170 Q CA 1.813 57.518 55.803 -0.163 0.000 0.850 170 Q CB 0.014 28.630 28.738 -0.204 0.000 0.901 170 Q HN 0.342 nan 8.270 nan 0.000 0.429 171 V N -3.269 116.486 119.914 -0.265 0.000 3.506 171 V HA 0.108 4.232 4.120 0.008 0.000 0.263 171 V C 0.770 176.606 176.094 -0.429 0.000 1.203 171 V CA 0.061 62.165 62.300 -0.327 0.000 1.133 171 V CB 0.202 31.657 31.823 -0.615 0.000 0.802 171 V HN -0.027 nan 8.190 nan 0.000 0.459 172 T N 5.446 119.782 114.554 -0.363 0.000 2.761 172 T HA 0.402 4.757 4.350 0.008 0.000 0.296 172 T C -2.045 172.386 174.700 -0.449 0.000 0.934 172 T CA -0.335 61.441 62.100 -0.541 0.000 1.091 172 T CB 1.199 70.006 68.868 -0.102 0.000 0.896 172 T HN 0.509 nan 8.240 nan 0.000 0.515 173 P HA 0.443 nan 4.420 nan 0.000 0.281 173 P C 0.263 177.424 177.300 -0.232 0.000 1.264 173 P CA -0.620 62.294 63.100 -0.310 0.000 0.824 173 P CB 1.250 32.790 31.700 -0.267 0.000 1.092 174 A N 1.365 124.018 122.820 -0.280 0.000 1.861 174 A HA 0.084 4.409 4.320 0.008 0.000 0.212 174 A C 0.959 178.443 177.584 -0.167 0.000 1.199 174 A CA 0.802 52.582 52.037 -0.429 0.000 0.613 174 A CB -0.964 17.560 19.000 -0.794 0.000 0.846 174 A HN 0.396 nan 8.150 nan 0.000 0.446 175 V N 0.849 120.694 119.914 -0.116 0.000 2.493 175 V HA 0.410 4.534 4.120 0.008 0.000 0.292 175 V C 1.504 177.605 176.094 0.011 0.000 1.016 175 V CA 1.109 63.395 62.300 -0.023 0.000 1.097 175 V CB -0.206 31.603 31.823 -0.023 0.000 0.947 175 V HN 1.230 nan 8.190 nan 0.000 0.479 176 G N 3.705 112.539 108.800 0.058 0.000 2.143 176 G HA2 -0.238 3.727 3.960 0.008 0.000 0.248 176 G HA3 -0.238 3.727 3.960 0.008 0.000 0.248 176 G C 0.703 175.675 174.900 0.121 0.000 0.991 176 G CA 0.423 45.578 45.100 0.091 0.000 0.689 176 G HN 0.897 nan 8.290 nan 0.000 0.522 177 V N -0.070 119.912 119.914 0.114 0.000 2.469 177 V HA -0.138 3.986 4.120 0.008 0.000 0.251 177 V C 2.504 178.705 176.094 0.178 0.000 1.064 177 V CA 3.142 65.537 62.300 0.160 0.000 1.066 177 V CB -0.163 31.763 31.823 0.172 0.000 0.667 177 V HN 0.691 nan 8.190 nan 0.000 0.461 178 E N -0.412 119.866 120.200 0.130 0.000 2.047 178 E HA -0.221 4.134 4.350 0.008 0.000 0.191 178 E C 2.419 179.033 176.600 0.023 0.000 0.987 178 E CA 1.313 57.771 56.400 0.097 0.000 0.799 178 E CB -0.226 29.529 29.700 0.091 0.000 0.752 178 E HN 0.560 nan 8.360 nan 0.000 0.449 179 R N 0.077 120.574 120.500 -0.005 0.000 2.081 179 R HA -0.133 4.212 4.340 0.008 0.000 0.235 179 R C 2.270 178.404 176.300 -0.278 0.000 1.131 179 R CA 1.391 57.353 56.100 -0.231 0.000 0.960 179 R CB -0.372 29.918 30.300 -0.017 0.000 0.856 179 R HN 0.170 nan 8.270 nan 0.000 0.436 180 F N 2.002 121.883 119.950 -0.115 0.000 2.146 180 F HA -0.147 4.382 4.527 0.004 0.000 0.298 180 F C 1.784 177.567 175.800 -0.027 0.000 1.096 180 F CA 1.437 59.416 58.000 -0.034 0.000 1.275 180 F CB -0.111 38.918 39.000 0.049 0.000 1.008 180 F HN -0.069 nan 8.300 nan 0.000 0.480 181 N N 0.338 119.113 118.700 0.125 0.000 2.188 181 N HA -0.174 4.571 4.740 0.008 0.000 0.184 181 N C 1.762 177.232 175.510 -0.065 0.000 1.018 181 N CA 1.162 54.241 53.050 0.049 0.000 0.858 181 N CB -0.569 38.019 38.487 0.168 0.000 0.989 181 N HN 0.364 nan 8.380 nan 0.000 0.426 182 Q N 0.850 120.586 119.800 -0.106 0.000 2.124 182 Q HA 0.094 4.438 4.340 0.008 0.000 0.202 182 Q C 1.774 177.714 176.000 -0.100 0.000 0.977 182 Q CA 1.625 57.375 55.803 -0.089 0.000 0.850 182 Q CB -0.447 28.224 28.738 -0.111 0.000 0.901 182 Q HN 0.331 nan 8.270 nan 0.000 0.429 183 A N -0.107 122.550 122.820 -0.273 0.000 1.933 183 A HA -0.145 4.180 4.320 0.008 0.000 0.218 183 A C 1.986 179.532 177.584 -0.064 0.000 1.175 183 A CA 1.633 53.672 52.037 0.004 0.000 0.628 183 A CB -0.458 18.542 19.000 0.000 0.000 0.814 183 A HN 0.417 nan 8.150 nan 0.000 0.444 184 M N -1.040 118.396 119.600 -0.273 0.000 2.175 184 M HA -0.055 4.430 4.480 0.008 0.000 0.264 184 M C 2.276 178.511 176.300 -0.108 0.000 1.063 184 M CA 1.332 56.484 55.300 -0.247 0.000 1.119 184 M CB -1.098 31.316 32.600 -0.311 0.000 1.377 184 M HN 0.466 nan 8.290 nan 0.000 0.415 185 M N 0.109 119.678 119.600 -0.052 0.000 2.080 185 M HA -0.241 4.244 4.480 0.008 0.000 0.260 185 M C 1.521 177.839 176.300 0.030 0.000 1.068 185 M CA 1.547 56.845 55.300 -0.003 0.000 1.109 185 M CB -0.695 31.922 32.600 0.028 0.000 1.342 185 M HN 0.152 nan 8.290 nan 0.000 0.405 186 D N 0.521 120.976 120.400 0.092 0.000 2.117 186 D HA -0.081 4.564 4.640 0.008 0.000 0.197 186 D C 2.101 178.453 176.300 0.086 0.000 0.987 186 D CA 1.179 55.280 54.000 0.169 0.000 0.829 186 D CB -0.314 40.710 40.800 0.374 0.000 0.961 186 D HN 0.336 nan 8.370 nan 0.000 0.460 187 L N 0.458 121.649 121.223 -0.054 0.000 2.027 187 L HA -0.053 4.292 4.340 0.008 0.000 0.206 187 L C 2.562 179.340 176.870 -0.153 0.000 1.074 187 L CA 1.409 56.102 54.840 -0.245 0.000 0.745 187 L CB -0.716 41.090 42.059 -0.423 0.000 0.898 187 L HN 0.095 nan 8.230 nan 0.000 0.433 188 G N -0.671 108.066 108.800 -0.105 0.000 2.432 188 G HA2 -0.202 3.762 3.960 0.008 0.000 0.219 188 G HA3 -0.202 3.762 3.960 0.008 0.000 0.219 188 G C 1.695 176.565 174.900 -0.050 0.000 1.135 188 G CA 0.815 45.871 45.100 -0.073 0.000 0.767 188 G HN 0.475 nan 8.290 nan 0.000 0.550 189 A N -0.009 122.796 122.820 -0.025 0.000 1.930 189 A HA 0.339 4.664 4.320 0.008 0.000 0.215 189 A C 2.299 179.874 177.584 -0.014 0.000 1.176 189 A CA 1.341 53.372 52.037 -0.010 0.000 0.632 189 A CB -0.067 18.945 19.000 0.019 0.000 0.819 189 A HN 0.366 nan 8.150 nan 0.000 0.445 190 M N -1.583 118.012 119.600 -0.009 0.000 2.449 190 M HA 0.254 4.738 4.480 0.008 0.000 0.262 190 M C 1.014 177.287 176.300 -0.044 0.000 1.152 190 M CA 0.294 55.591 55.300 -0.004 0.000 1.104 190 M CB 0.657 33.290 32.600 0.055 0.000 1.416 190 M HN 0.251 nan 8.290 nan 0.000 0.519 191 I N -1.176 119.339 120.570 -0.091 0.000 3.650 191 I HA 0.053 4.228 4.170 0.008 0.000 0.261 191 I C 0.951 176.963 176.117 -0.175 0.000 1.154 191 I CA 0.480 61.692 61.300 -0.146 0.000 1.418 191 I CB -0.157 37.712 38.000 -0.218 0.000 1.539 191 I HN 0.121 nan 8.210 nan 0.000 0.449 192 C N 5.094 124.290 119.300 -0.173 0.000 2.484 192 C HA 0.431 4.896 4.460 0.008 0.000 0.494 192 C C 1.258 176.167 174.990 -0.134 0.000 1.052 192 C CA -0.349 58.570 59.018 -0.165 0.000 1.307 192 C CB -2.198 25.457 27.740 -0.142 0.000 1.464 192 C HN 0.515 nan 8.230 nan 0.000 0.564 193 T N 0.851 115.308 114.554 -0.162 0.000 2.816 193 T HA 0.266 4.620 4.350 0.008 0.000 0.282 193 T C 1.478 176.109 174.700 -0.116 0.000 0.993 193 T CA -0.641 61.385 62.100 -0.123 0.000 0.994 193 T CB 0.720 69.513 68.868 -0.126 0.000 1.025 193 T HN 0.748 nan 8.240 nan 0.000 0.529 194 R N 1.038 121.508 120.500 -0.050 0.000 2.083 194 R HA -0.029 4.316 4.340 0.008 0.000 0.237 194 R C 0.981 177.291 176.300 0.018 0.000 1.137 194 R CA 1.253 57.362 56.100 0.015 0.000 0.951 194 R CB -0.886 29.436 30.300 0.036 0.000 0.851 194 R HN 0.680 nan 8.270 nan 0.000 0.434 195 S N 0.636 116.303 115.700 -0.054 0.000 2.475 195 S HA 0.360 4.835 4.470 0.008 0.000 0.298 195 S C -0.626 173.753 174.600 -0.368 0.000 1.119 195 S CA -1.082 57.072 58.200 -0.078 0.000 1.085 195 S CB 1.763 64.978 63.200 0.025 0.000 1.028 195 S HN 0.273 nan 8.310 nan 0.000 0.489 196 K N 1.324 121.260 120.400 -0.774 0.000 4.418 196 K HA -0.122 4.202 4.320 0.008 0.000 0.285 196 K C -2.379 173.849 176.600 -0.620 0.000 0.874 196 K CA 0.336 56.191 56.287 -0.719 0.000 0.844 196 K CB -1.506 30.862 32.500 -0.220 0.000 1.691 196 K HN 0.610 nan 8.250 nan 0.000 0.433 197 P HA -0.025 nan 4.420 nan 0.000 0.270 197 P C -0.605 176.483 177.300 -0.353 0.000 1.223 197 P CA 0.041 62.840 63.100 -0.502 0.000 0.785 197 P CB 0.598 31.995 31.700 -0.504 0.000 0.923 198 K N 1.209 121.464 120.400 -0.242 0.000 2.758 198 K HA 0.165 4.490 4.320 0.008 0.000 0.250 198 K C 0.836 177.338 176.600 -0.163 0.000 1.268 198 K CA -0.344 55.837 56.287 -0.175 0.000 1.228 198 K CB -0.842 31.576 32.500 -0.138 0.000 1.715 198 K HN 0.396 nan 8.250 nan 0.000 0.334 199 C N 0.382 119.585 119.300 -0.162 0.000 2.403 199 C HA -0.161 4.304 4.460 0.008 0.000 0.279 199 C C 2.661 177.585 174.990 -0.110 0.000 1.269 199 C CA 1.475 60.413 59.018 -0.134 0.000 1.774 199 C CB -0.918 26.765 27.740 -0.096 0.000 1.993 199 C HN 0.714 nan 8.230 nan 0.000 0.496 200 S N 0.442 116.089 115.700 -0.088 0.000 2.515 200 S HA 0.049 4.524 4.470 0.008 0.000 0.231 200 S C 1.262 175.817 174.600 -0.075 0.000 0.987 200 S CA 0.970 59.129 58.200 -0.067 0.000 0.936 200 S CB -0.518 62.654 63.200 -0.046 0.000 0.766 200 S HN 0.681 nan 8.310 nan 0.000 0.528 201 L N 0.686 121.848 121.223 -0.102 0.000 2.628 201 L HA 0.343 4.688 4.340 0.008 0.000 0.229 201 L C 0.723 177.491 176.870 -0.170 0.000 1.137 201 L CA -0.469 54.303 54.840 -0.113 0.000 0.909 201 L CB 0.335 42.329 42.059 -0.108 0.000 1.137 201 L HN 0.403 nan 8.230 nan 0.000 0.470 202 C N 1.760 120.938 119.300 -0.204 0.000 2.330 202 C HA 0.349 4.813 4.460 0.008 0.000 0.344 202 C C -0.743 174.071 174.990 -0.294 0.000 1.273 202 C CA -1.530 57.295 59.018 -0.322 0.000 1.879 202 C CB 0.804 28.374 27.740 -0.283 0.000 2.376 202 C HN 0.142 nan 8.230 nan 0.000 0.534 203 P HA -0.012 nan 4.420 nan 0.000 0.237 203 P C 0.660 177.820 177.300 -0.234 0.000 1.178 203 P CA 1.107 64.070 63.100 -0.230 0.000 0.766 203 P CB 0.051 31.621 31.700 -0.217 0.000 0.876 204 L N 0.070 121.108 121.223 -0.309 0.000 2.628 204 L HA 0.127 4.472 4.340 0.008 0.000 0.229 204 L C 2.598 179.351 176.870 -0.195 0.000 1.137 204 L CA 0.038 54.699 54.840 -0.298 0.000 0.909 204 L CB -0.664 41.152 42.059 -0.406 0.000 1.137 204 L HN -0.014 nan 8.230 nan 0.000 0.470 205 Q N 0.710 120.417 119.800 -0.155 0.000 2.291 205 Q HA -0.170 4.174 4.340 0.008 0.000 0.205 205 Q C 1.356 177.309 176.000 -0.078 0.000 0.970 205 Q CA 1.566 57.304 55.803 -0.108 0.000 0.876 205 Q CB -0.398 28.285 28.738 -0.092 0.000 0.935 205 Q HN 0.556 nan 8.270 nan 0.000 0.455 206 N N 0.754 119.411 118.700 -0.073 0.000 2.457 206 N HA -0.029 4.716 4.740 0.008 0.000 0.180 206 N C 1.312 176.792 175.510 -0.051 0.000 1.050 206 N CA 1.300 54.322 53.050 -0.048 0.000 0.906 206 N CB -0.166 38.301 38.487 -0.033 0.000 0.968 206 N HN 0.344 nan 8.380 nan 0.000 0.445 207 G N -1.055 107.699 108.800 -0.076 0.000 3.342 207 G HA2 0.046 4.010 3.960 0.008 0.000 0.252 207 G HA3 0.046 4.010 3.960 0.008 0.000 0.252 207 G C -0.243 174.584 174.900 -0.123 0.000 1.011 207 G CA -0.187 44.865 45.100 -0.080 0.000 0.869 207 G HN 0.405 nan 8.290 nan 0.000 0.514 208 C N 1.683 120.905 119.300 -0.129 0.000 2.648 208 C HA 0.331 4.796 4.460 0.008 0.000 0.415 208 C C 2.155 177.085 174.990 -0.099 0.000 1.366 208 C CA -0.386 58.547 59.018 -0.143 0.000 1.756 208 C CB -1.021 26.649 27.740 -0.116 0.000 2.549 208 C HN 0.450 nan 8.230 nan 0.000 0.597 209 I N 5.024 125.518 120.570 -0.127 0.000 2.315 209 I HA -0.093 4.082 4.170 0.008 0.000 0.248 209 I C 2.562 178.672 176.117 -0.011 0.000 1.117 209 I CA 1.608 62.863 61.300 -0.074 0.000 1.404 209 I CB -0.493 37.443 38.000 -0.106 0.000 1.071 209 I HN 0.877 nan 8.210 nan 0.000 0.419 210 A N 0.933 123.755 122.820 0.003 0.000 1.902 210 A HA -0.183 4.142 4.320 0.008 0.000 0.217 210 A C 2.549 180.221 177.584 0.146 0.000 1.181 210 A CA 1.942 54.074 52.037 0.158 0.000 0.623 210 A CB -0.821 18.335 19.000 0.260 0.000 0.818 210 A HN 0.425 nan 8.150 nan 0.000 0.443 211 A N -0.251 122.618 122.820 0.081 0.000 1.933 211 A HA 0.194 4.519 4.320 0.008 0.000 0.218 211 A C 2.455 180.071 177.584 0.054 0.000 1.175 211 A CA 1.903 53.982 52.037 0.070 0.000 0.628 211 A CB -0.924 18.082 19.000 0.009 0.000 0.814 211 A HN 1.087 nan 8.150 nan 0.000 0.444 212 A N -0.185 122.653 122.820 0.030 0.000 2.019 212 A HA -0.129 4.196 4.320 0.008 0.000 0.219 212 A C 1.622 179.229 177.584 0.038 0.000 1.164 212 A CA 1.519 53.571 52.037 0.024 0.000 0.644 212 A CB -0.341 18.664 19.000 0.008 0.000 0.805 212 A HN 0.570 nan 8.150 nan 0.000 0.449 213 N N -0.543 118.192 118.700 0.058 0.000 2.187 213 N HA 0.044 4.788 4.740 0.008 0.000 0.212 213 N C -0.668 174.876 175.510 0.056 0.000 1.152 213 N CA 0.169 53.252 53.050 0.055 0.000 0.872 213 N CB -0.048 38.478 38.487 0.065 0.000 1.025 213 N HN 0.573 nan 8.380 nan 0.000 0.514 214 N N 0.628 119.381 118.700 0.088 0.000 2.716 214 N HA -0.175 4.569 4.740 0.008 0.000 0.250 214 N C -0.350 175.165 175.510 0.009 0.000 1.033 214 N CA 0.632 53.749 53.050 0.112 0.000 0.727 214 N CB -0.878 37.655 38.487 0.077 0.000 0.950 214 N HN 0.258 nan 8.380 nan 0.000 0.541 215 S N -1.488 114.243 115.700 0.051 0.000 2.651 215 S HA 0.096 4.571 4.470 0.008 0.000 0.246 215 S C 1.284 175.862 174.600 -0.037 0.000 1.039 215 S CA -0.951 57.211 58.200 -0.062 0.000 1.013 215 S CB -0.440 62.800 63.200 0.066 0.000 0.861 215 S HN 0.567 nan 8.310 nan 0.000 0.485 216 W N 0.892 122.243 121.300 0.085 0.000 2.387 216 W HA 0.027 4.689 4.660 0.004 0.000 0.272 216 W C 1.314 177.849 176.519 0.027 0.000 1.224 216 W CA 0.649 58.060 57.345 0.109 0.000 1.210 216 W CB -1.099 28.395 29.460 0.057 0.000 1.125 216 W HN 0.479 nan 8.180 nan 0.000 0.572 217 A N 1.458 123.888 122.820 -0.650 0.000 2.168 217 A HA 0.038 4.363 4.320 0.008 0.000 0.215 217 A C 2.145 179.534 177.584 -0.324 0.000 1.152 217 A CA 0.862 52.577 52.037 -0.537 0.000 0.716 217 A CB -0.779 17.692 19.000 -0.882 0.000 0.794 217 A HN 0.372 nan 8.150 nan 0.000 0.465 218 L N -1.721 119.221 121.223 -0.469 0.000 2.492 218 L HA 0.077 4.422 4.340 0.008 0.000 0.223 218 L C -0.348 176.146 176.870 -0.626 0.000 1.132 218 L CA 0.258 54.702 54.840 -0.660 0.000 0.850 218 L CB -0.214 41.178 42.059 -1.111 0.000 0.966 218 L HN 0.412 nan 8.230 nan 0.000 0.454 219 Y N -1.207 119.127 120.300 0.056 0.000 2.406 219 Y HA 0.471 5.027 4.550 0.010 0.000 0.340 219 Y C -2.346 173.612 175.900 0.097 0.000 0.975 219 Y CA -3.602 54.544 58.100 0.077 0.000 1.056 219 Y CB 0.605 39.113 38.460 0.079 0.000 1.210 219 Y HN -0.214 nan 8.280 nan 0.000 0.448 220 P HA 0.170 nan 4.420 nan 0.000 0.273 220 P C 0.310 177.707 177.300 0.161 0.000 1.250 220 P CA -0.266 62.953 63.100 0.199 0.000 0.793 220 P CB 0.727 32.509 31.700 0.137 0.000 1.011 221 G N 0.318 109.221 108.800 0.172 0.000 2.572 221 G HA2 0.309 4.274 3.960 0.008 0.000 0.261 221 G HA3 0.309 4.274 3.960 0.008 0.000 0.261 221 G C -0.463 174.557 174.900 0.200 0.000 1.197 221 G CA -0.352 44.830 45.100 0.137 0.000 0.870 221 G HN 0.320 nan 8.290 nan 0.000 0.548 222 K N -0.557 119.903 120.400 0.099 0.000 2.177 222 K HA 0.338 4.663 4.320 0.008 0.000 0.238 222 K C 0.312 176.805 176.600 -0.179 0.000 1.015 222 K CA -0.686 55.626 56.287 0.042 0.000 0.922 222 K CB 1.056 33.541 32.500 -0.025 0.000 1.127 222 K HN 0.457 nan 8.250 nan 0.000 0.469 223 K N 2.168 122.274 120.400 -0.490 0.000 2.416 223 K HA 0.092 4.417 4.320 0.008 0.000 0.283 223 K C -2.098 174.169 176.600 -0.555 0.000 1.037 223 K CA -1.043 54.597 56.287 -1.077 0.000 0.995 223 K CB 0.328 32.176 32.500 -1.087 0.000 0.938 223 K HN 0.249 nan 8.250 nan 0.000 0.475 224 P HA 0.000 nan 4.420 nan 0.000 0.216 224 P CA 0.000 62.960 63.100 -0.233 0.000 0.800 224 P CB 0.000 31.626 31.700 -0.124 0.000 0.726