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 3lfs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXXPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.190 55.300 -0.184 0.000 0.988 1 M CB 0.000 32.493 32.600 -0.178 0.000 1.302 2 E N 1.089 121.246 120.200 -0.072 0.000 2.072 2 E HA -0.001 4.350 4.350 0.002 0.000 0.191 2 E C 1.019 177.533 176.600 -0.144 0.000 0.985 2 E CA 1.454 57.803 56.400 -0.085 0.000 0.801 2 E CB 0.044 29.693 29.700 -0.084 0.000 0.750 2 E HN 0.525 nan 8.360 nan 0.000 0.452 3 N N -0.222 118.310 118.700 -0.280 0.000 2.550 3 N HA -0.016 4.725 4.740 0.002 0.000 0.186 3 N C -0.575 174.534 175.510 -0.668 0.000 1.110 3 N CA 0.539 53.288 53.050 -0.500 0.000 0.912 3 N CB 0.206 38.301 38.487 -0.653 0.000 0.968 3 N HN 0.088 nan 8.380 nan 0.000 0.448 4 F N 0.378 120.277 119.950 -0.085 0.000 2.508 4 F HA 0.290 4.818 4.527 0.001 0.000 0.325 4 F C 0.224 175.977 175.800 -0.078 0.000 1.090 4 F CA -1.296 56.659 58.000 -0.074 0.000 0.945 4 F CB 1.436 40.393 39.000 -0.072 0.000 1.156 4 F HN -0.160 nan 8.300 nan 0.000 0.463 5 Q N 1.739 121.608 119.800 0.116 0.000 2.348 5 Q HA 0.455 4.796 4.340 0.002 0.000 0.265 5 Q C -1.358 174.647 176.000 0.009 0.000 0.998 5 Q CA -0.965 54.855 55.803 0.029 0.000 0.831 5 Q CB 1.541 30.278 28.738 -0.001 0.000 1.251 5 Q HN 0.479 nan 8.270 nan 0.000 0.456 6 K N 1.682 122.048 120.400 -0.056 0.000 2.382 6 K HA 0.076 4.397 4.320 0.002 0.000 0.275 6 K C 0.680 177.236 176.600 -0.074 0.000 1.009 6 K CA 0.272 56.487 56.287 -0.121 0.000 0.970 6 K CB 1.303 33.610 32.500 -0.322 0.000 0.934 6 K HN 0.656 nan 8.250 nan 0.000 0.479 7 V N 0.459 120.345 119.914 -0.046 0.000 2.788 7 V HA 0.111 4.232 4.120 0.002 0.000 0.241 7 V C -0.015 176.081 176.094 0.004 0.000 1.083 7 V CA 0.902 63.186 62.300 -0.027 0.000 1.103 7 V CB -0.235 31.561 31.823 -0.045 0.000 0.800 7 V HN 0.980 nan 8.190 nan 0.000 0.476 8 E N -0.158 120.071 120.200 0.048 0.000 2.392 8 E HA 0.287 4.638 4.350 0.002 0.000 0.281 8 E C -1.277 175.465 176.600 0.236 0.000 1.088 8 E CA -0.905 55.560 56.400 0.109 0.000 0.850 8 E CB 1.013 30.765 29.700 0.086 0.000 1.267 8 E HN 0.156 nan 8.360 nan 0.000 0.438 9 K N 2.326 122.889 120.400 0.273 0.000 2.349 9 K HA 0.210 4.531 4.320 0.002 0.000 0.289 9 K C 0.686 177.374 176.600 0.147 0.000 1.064 9 K CA -0.191 56.262 56.287 0.276 0.000 0.947 9 K CB 0.232 32.858 32.500 0.211 0.000 1.007 9 K HN 0.637 nan 8.250 nan 0.000 0.478 10 I N 0.639 121.284 120.570 0.125 0.000 3.883 10 I HA 0.372 4.543 4.170 0.002 0.000 0.326 10 I C 0.493 176.645 176.117 0.059 0.000 1.283 10 I CA -0.362 61.005 61.300 0.111 0.000 1.161 10 I CB 0.499 38.605 38.000 0.177 0.000 1.012 10 I HN 0.648 nan 8.210 nan 0.000 0.421 11 G N 1.014 109.828 108.800 0.022 0.000 2.337 11 G HA2 0.193 4.154 3.960 0.002 0.000 0.298 11 G HA3 0.193 4.154 3.960 0.002 0.000 0.298 11 G C -1.930 172.970 174.900 -0.000 0.000 1.335 11 G CA -0.805 44.299 45.100 0.007 0.000 0.875 11 G HN 0.122 nan 8.290 nan 0.000 0.579 12 E N 0.102 120.321 120.200 0.033 0.000 2.185 12 E HA 0.553 4.904 4.350 0.002 0.000 0.261 12 E C 0.454 177.115 176.600 0.102 0.000 0.879 12 E CA -0.433 56.050 56.400 0.138 0.000 0.756 12 E CB 2.105 31.869 29.700 0.107 0.000 1.152 12 E HN 0.814 nan 8.360 nan 0.000 0.416 13 G N 1.173 110.015 108.800 0.069 0.000 2.532 13 G HA2 0.186 4.147 3.960 0.002 0.000 0.291 13 G HA3 0.186 4.147 3.960 0.002 0.000 0.291 13 G C 0.756 175.633 174.900 -0.038 0.000 1.349 13 G CA -0.206 44.876 45.100 -0.031 0.000 1.038 13 G HN 0.325 nan 8.290 nan 0.000 0.518 14 T N -0.649 113.769 114.554 -0.228 0.000 2.812 14 T HA -0.060 4.291 4.350 0.002 0.000 0.264 14 T C 1.866 176.272 174.700 -0.490 0.000 1.042 14 T CA 1.651 63.486 62.100 -0.441 0.000 1.140 14 T CB -0.272 68.121 68.868 -0.792 0.000 0.870 14 T HN 0.458 nan 8.240 nan 0.000 0.445 15 Y N 0.872 121.086 120.300 -0.144 0.000 2.479 15 Y HA 0.521 5.073 4.550 0.003 0.000 0.283 15 Y C 1.506 177.082 175.900 -0.541 0.000 1.109 15 Y CA -0.276 57.648 58.100 -0.294 0.000 1.239 15 Y CB 0.207 38.460 38.460 -0.344 0.000 1.108 15 Y HN 0.299 nan 8.280 nan 0.000 0.548 16 G N -0.929 107.507 108.800 -0.606 0.000 2.495 16 G HA2 0.436 4.397 3.960 0.002 0.000 0.294 16 G HA3 0.436 4.397 3.960 0.002 0.000 0.294 16 G C -1.667 172.732 174.900 -0.835 0.000 1.397 16 G CA -0.903 43.572 45.100 -1.042 0.000 0.790 16 G HN -0.167 nan 8.290 nan 0.000 0.486 17 V N -0.182 119.320 119.914 -0.687 0.000 2.673 17 V HA 0.344 4.465 4.120 0.002 0.000 0.303 17 V C 0.422 176.262 176.094 -0.424 0.000 1.046 17 V CA -0.329 61.719 62.300 -0.420 0.000 1.126 17 V CB 0.993 32.532 31.823 -0.474 0.000 0.934 17 V HN 0.541 nan 8.190 nan 0.000 0.487 18 V N 5.356 125.073 119.914 -0.329 0.000 2.384 18 V HA 0.480 4.601 4.120 0.002 0.000 0.287 18 V C -0.742 175.248 176.094 -0.172 0.000 1.020 18 V CA -0.580 61.615 62.300 -0.175 0.000 0.850 18 V CB 0.971 32.767 31.823 -0.044 0.000 0.987 18 V HN 0.718 nan 8.190 nan 0.000 0.436 19 Y N 2.293 122.632 120.300 0.066 0.000 2.509 19 Y HA 0.526 5.077 4.550 0.001 0.000 0.341 19 Y C 0.268 176.204 175.900 0.059 0.000 1.038 19 Y CA -1.277 56.857 58.100 0.056 0.000 1.089 19 Y CB 1.726 40.209 38.460 0.038 0.000 1.241 19 Y HN 0.471 nan 8.280 nan 0.000 0.468 20 K N 1.921 122.448 120.400 0.212 0.000 2.262 20 K HA 0.789 5.110 4.320 0.002 0.000 0.282 20 K C -1.080 175.516 176.600 -0.006 0.000 1.066 20 K CA -0.209 56.102 56.287 0.040 0.000 0.901 20 K CB 0.355 32.800 32.500 -0.092 0.000 1.089 20 K HN 0.830 nan 8.250 nan 0.000 0.476 21 A N 4.176 126.978 122.820 -0.030 0.000 2.479 21 A HA 0.624 4.945 4.320 0.002 0.000 0.296 21 A C -1.300 176.297 177.584 0.021 0.000 1.121 21 A CA -0.918 51.115 52.037 -0.006 0.000 0.743 21 A CB 1.481 20.476 19.000 -0.008 0.000 1.323 21 A HN 0.796 nan 8.150 nan 0.000 0.415 22 R N 1.307 121.858 120.500 0.084 0.000 2.534 22 R HA 0.269 4.610 4.340 0.002 0.000 0.301 22 R C -1.172 175.230 176.300 0.170 0.000 0.961 22 R CA -0.679 55.475 56.100 0.090 0.000 0.871 22 R CB 1.108 31.419 30.300 0.019 0.000 1.170 22 R HN 0.843 nan 8.270 nan 0.000 0.446 23 N N 3.049 121.845 118.700 0.159 0.000 2.497 23 N HA 0.001 4.742 4.740 0.002 0.000 0.268 23 N C 0.157 175.620 175.510 -0.079 0.000 1.171 23 N CA 0.423 53.470 53.050 -0.006 0.000 0.948 23 N CB 1.271 39.755 38.487 -0.005 0.000 1.069 23 N HN 0.602 nan 8.380 nan 0.000 0.460 24 K N 2.495 122.800 120.400 -0.158 0.000 2.217 24 K HA -0.081 4.240 4.320 0.002 0.000 0.202 24 K C 1.636 178.176 176.600 -0.101 0.000 1.051 24 K CA 1.066 57.285 56.287 -0.113 0.000 0.952 24 K CB 0.050 32.477 32.500 -0.122 0.000 0.736 24 K HN 0.588 nan 8.250 nan 0.000 0.453 25 L N -1.611 119.537 121.223 -0.126 0.000 2.145 25 L HA 0.069 4.410 4.340 0.002 0.000 0.201 25 L C 2.316 179.149 176.870 -0.062 0.000 1.075 25 L CA 1.320 56.104 54.840 -0.092 0.000 0.773 25 L CB -1.154 40.843 42.059 -0.103 0.000 0.936 25 L HN -0.044 nan 8.230 nan 0.000 0.451 26 T N -3.712 110.809 114.554 -0.056 0.000 3.035 26 T HA 0.327 4.678 4.350 0.002 0.000 0.259 26 T C 1.682 176.375 174.700 -0.012 0.000 1.078 26 T CA 0.560 62.644 62.100 -0.026 0.000 1.132 26 T CB -0.174 68.687 68.868 -0.011 0.000 0.900 26 T HN 0.789 nan 8.240 nan 0.000 0.480 27 G N 1.080 109.872 108.800 -0.013 0.000 2.179 27 G HA2 -0.258 3.703 3.960 0.002 0.000 0.260 27 G HA3 -0.258 3.703 3.960 0.002 0.000 0.260 27 G C -0.110 174.798 174.900 0.014 0.000 0.977 27 G CA 0.246 45.345 45.100 -0.002 0.000 0.641 27 G HN 0.835 nan 8.290 nan 0.000 0.533 28 E N 0.938 121.156 120.200 0.030 0.000 2.316 28 E HA 0.470 4.821 4.350 0.002 0.000 0.275 28 E C 0.968 177.602 176.600 0.056 0.000 1.029 28 E CA 0.016 56.444 56.400 0.047 0.000 0.871 28 E CB 1.107 30.842 29.700 0.060 0.000 1.022 28 E HN 1.066 nan 8.360 nan 0.000 0.418 29 V N 2.965 122.894 119.914 0.024 0.000 2.555 29 V HA 0.519 4.640 4.120 0.002 0.000 0.286 29 V C 0.078 176.185 176.094 0.020 0.000 1.044 29 V CA -0.501 61.778 62.300 -0.035 0.000 1.026 29 V CB 0.989 32.715 31.823 -0.161 0.000 0.981 29 V HN 0.458 nan 8.190 nan 0.000 0.480 30 V N 3.433 123.359 119.914 0.019 0.000 3.160 30 V HA 0.897 5.018 4.120 0.002 0.000 0.310 30 V C 0.186 176.358 176.094 0.131 0.000 1.181 30 V CA -0.214 62.148 62.300 0.103 0.000 1.047 30 V CB 2.486 34.356 31.823 0.079 0.000 1.068 30 V HN 1.372 nan 8.190 nan 0.000 0.441 31 A N 3.175 126.135 122.820 0.235 0.000 2.258 31 A HA 0.716 5.037 4.320 0.002 0.000 0.316 31 A C -0.968 176.725 177.584 0.182 0.000 1.279 31 A CA -0.332 51.870 52.037 0.275 0.000 0.876 31 A CB 0.571 19.765 19.000 0.323 0.000 1.170 31 A HN 0.641 nan 8.150 nan 0.000 0.520 32 L N 3.065 124.360 121.223 0.120 0.000 2.276 32 L HA 0.471 4.812 4.340 0.002 0.000 0.286 32 L C -0.200 176.754 176.870 0.140 0.000 1.024 32 L CA -0.356 54.514 54.840 0.049 0.000 0.826 32 L CB 1.137 43.162 42.059 -0.057 0.000 1.211 32 L HN 0.851 nan 8.230 nan 0.000 0.422 33 K N 4.739 125.216 120.400 0.128 0.000 2.213 33 K HA 0.377 4.698 4.320 0.002 0.000 0.270 33 K C -0.726 175.870 176.600 -0.008 0.000 1.002 33 K CA -0.578 55.758 56.287 0.082 0.000 0.868 33 K CB 0.945 33.581 32.500 0.227 0.000 1.093 33 K HN 0.518 nan 8.250 nan 0.000 0.454 34 K N 4.282 124.599 120.400 -0.138 0.000 2.483 34 K HA 0.385 4.706 4.320 0.002 0.000 0.256 34 K C -1.123 175.273 176.600 -0.340 0.000 0.961 34 K CA -0.467 55.626 56.287 -0.323 0.000 0.873 34 K CB 0.901 33.194 32.500 -0.345 0.000 1.107 34 K HN 0.378 nan 8.250 nan 0.000 0.432 35 I N 4.782 125.157 120.570 -0.325 0.000 2.342 35 I HA 0.356 4.527 4.170 0.002 0.000 0.291 35 I C 0.343 176.307 176.117 -0.256 0.000 1.010 35 I CA -0.241 60.884 61.300 -0.292 0.000 1.308 35 I CB 0.778 38.605 38.000 -0.288 0.000 1.400 35 I HN 0.920 nan 8.210 nan 0.000 0.488 46 S N -0.948 114.758 115.700 0.011 0.000 2.406 46 S HA -0.140 4.331 4.470 0.002 0.000 0.228 46 S C 1.558 176.145 174.600 -0.022 0.000 1.020 46 S CA 1.885 60.086 58.200 0.001 0.000 0.965 46 S CB -1.235 61.974 63.200 0.016 0.000 0.798 46 S HN 0.764 nan 8.310 nan 0.000 0.488 47 T N 0.800 115.340 114.554 -0.023 0.000 2.788 47 T HA 0.115 4.466 4.350 0.002 0.000 0.268 47 T C 2.010 176.663 174.700 -0.078 0.000 1.044 47 T CA 1.055 63.131 62.100 -0.039 0.000 1.139 47 T CB -0.845 68.007 68.868 -0.027 0.000 0.867 47 T HN 0.534 nan 8.240 nan 0.000 0.454 48 A N 1.663 124.427 122.820 -0.093 0.000 1.930 48 A HA 0.100 4.421 4.320 0.002 0.000 0.217 48 A C 2.388 179.864 177.584 -0.181 0.000 1.175 48 A CA 1.079 53.007 52.037 -0.182 0.000 0.627 48 A CB -0.655 18.285 19.000 -0.100 0.000 0.815 48 A HN 0.463 nan 8.150 nan 0.000 0.443 49 I N -0.524 119.973 120.570 -0.122 0.000 2.179 49 I HA -0.181 3.990 4.170 0.002 0.000 0.242 49 I C 2.579 178.646 176.117 -0.084 0.000 1.088 49 I CA 1.544 62.776 61.300 -0.114 0.000 1.357 49 I CB -1.231 36.706 38.000 -0.105 0.000 1.051 49 I HN 0.260 nan 8.210 nan 0.000 0.409 50 R N 0.808 121.268 120.500 -0.067 0.000 2.080 50 R HA -0.162 4.179 4.340 0.002 0.000 0.236 50 R C 2.246 178.507 176.300 -0.064 0.000 1.137 50 R CA 1.216 57.285 56.100 -0.051 0.000 0.943 50 R CB -0.301 29.976 30.300 -0.038 0.000 0.846 50 R HN 0.300 nan 8.270 nan 0.000 0.431 51 E N 0.201 120.345 120.200 -0.094 0.000 2.097 51 E HA -0.209 4.142 4.350 0.002 0.000 0.196 51 E C 2.033 178.568 176.600 -0.108 0.000 1.000 51 E CA 1.464 57.799 56.400 -0.109 0.000 0.804 51 E CB -0.176 29.424 29.700 -0.166 0.000 0.740 51 E HN 0.395 nan 8.360 nan 0.000 0.454 52 I N 0.440 120.930 120.570 -0.134 0.000 2.500 52 I HA -0.153 4.018 4.170 0.002 0.000 0.252 52 I C 2.358 178.441 176.117 -0.055 0.000 1.142 52 I CA 0.507 61.746 61.300 -0.101 0.000 1.451 52 I CB -0.092 37.836 38.000 -0.120 0.000 1.093 52 I HN -0.103 nan 8.210 nan 0.000 0.430 53 S N 0.829 116.498 115.700 -0.052 0.000 2.419 53 S HA -0.055 4.416 4.470 0.002 0.000 0.233 53 S C 1.955 176.540 174.600 -0.024 0.000 1.016 53 S CA 1.135 59.316 58.200 -0.032 0.000 0.974 53 S CB -0.254 62.931 63.200 -0.026 0.000 0.786 53 S HN 0.342 nan 8.310 nan 0.000 0.492 54 L N 0.870 122.076 121.223 -0.027 0.000 2.217 54 L HA 0.012 4.353 4.340 0.002 0.000 0.211 54 L C 1.835 178.697 176.870 -0.014 0.000 1.107 54 L CA 0.739 55.566 54.840 -0.021 0.000 0.783 54 L CB -0.554 41.492 42.059 -0.022 0.000 0.919 54 L HN 0.284 nan 8.230 nan 0.000 0.442 55 L N -0.417 120.804 121.223 -0.004 0.000 2.362 55 L HA -0.140 4.201 4.340 0.002 0.000 0.219 55 L C 2.275 179.161 176.870 0.027 0.000 1.134 55 L CA 0.874 55.728 54.840 0.023 0.000 0.807 55 L CB -0.564 41.526 42.059 0.050 0.000 0.927 55 L HN 0.213 nan 8.230 nan 0.000 0.447 56 K N 0.227 120.632 120.400 0.007 0.000 2.362 56 K HA -0.146 4.175 4.320 0.002 0.000 0.200 56 K C 1.316 177.920 176.600 0.006 0.000 1.046 56 K CA 0.882 57.172 56.287 0.005 0.000 0.952 56 K CB 0.133 32.628 32.500 -0.007 0.000 0.753 56 K HN 0.173 nan 8.250 nan 0.000 0.466 57 E N 0.046 120.246 120.200 0.001 0.000 2.498 57 E HA 0.139 4.490 4.350 0.002 0.000 0.203 57 E C -0.201 176.399 176.600 0.000 0.000 1.013 57 E CA -0.004 56.392 56.400 -0.006 0.000 0.927 57 E CB 0.558 30.244 29.700 -0.023 0.000 1.012 57 E HN 0.041 nan 8.360 nan 0.000 0.482 58 L N 2.325 123.563 121.223 0.025 0.000 2.536 58 L HA 0.284 4.625 4.340 0.002 0.000 0.242 58 L C -0.833 176.131 176.870 0.156 0.000 1.280 58 L CA 0.019 54.921 54.840 0.103 0.000 1.221 58 L CB -0.419 41.677 42.059 0.060 0.000 1.449 58 L HN 0.054 nan 8.230 nan 0.000 0.405 59 N N 0.981 119.736 118.700 0.090 0.000 2.426 59 N HA 0.448 5.189 4.740 0.002 0.000 0.275 59 N C -0.853 174.437 175.510 -0.367 0.000 1.019 59 N CA -0.522 52.484 53.050 -0.074 0.000 0.941 59 N CB 1.199 39.654 38.487 -0.052 0.000 1.123 59 N HN 0.319 nan 8.380 nan 0.000 0.486 60 H N 1.022 119.790 119.070 -0.504 0.000 3.112 60 H HA 0.230 4.787 4.556 0.001 0.000 0.347 60 H C -2.296 172.829 175.328 -0.338 0.000 1.188 60 H CA -1.454 54.209 56.048 -0.641 0.000 1.240 60 H CB 1.706 30.823 29.762 -1.074 0.000 1.920 60 H HN 0.311 nan 8.280 nan 0.000 0.535 61 P HA -0.093 nan 4.420 nan 0.000 0.220 61 P C -0.183 177.043 177.300 -0.124 0.000 1.144 61 P CA 1.396 64.303 63.100 -0.322 0.000 0.800 61 P CB 0.174 31.647 31.700 -0.378 0.000 0.772 62 N N -1.415 117.334 118.700 0.082 0.000 2.251 62 N HA 0.201 4.942 4.740 0.002 0.000 0.217 62 N C -0.354 175.163 175.510 0.012 0.000 1.124 62 N CA -0.069 53.020 53.050 0.065 0.000 0.843 62 N CB 0.088 38.617 38.487 0.070 0.000 1.024 62 N HN 0.114 nan 8.380 nan 0.000 0.501 63 I N 0.527 121.095 120.570 -0.002 0.000 2.466 63 I HA 0.185 4.356 4.170 0.002 0.000 0.289 63 I C -0.327 175.789 176.117 -0.003 0.000 1.026 63 I CA -0.948 60.337 61.300 -0.024 0.000 1.078 63 I CB 2.060 40.014 38.000 -0.077 0.000 1.249 63 I HN -0.230 nan 8.210 nan 0.000 0.429 64 V N 6.307 126.229 119.914 0.013 0.000 2.493 64 V HA -0.024 4.097 4.120 0.002 0.000 0.292 64 V C 0.744 176.906 176.094 0.113 0.000 1.016 64 V CA -0.149 62.165 62.300 0.023 0.000 1.097 64 V CB 0.179 31.967 31.823 -0.059 0.000 0.947 64 V HN 0.624 nan 8.190 nan 0.000 0.479 65 K N 4.268 124.739 120.400 0.118 0.000 2.416 65 K HA 0.156 4.477 4.320 0.002 0.000 0.283 65 K C -0.381 176.361 176.600 0.238 0.000 1.037 65 K CA -0.627 55.740 56.287 0.133 0.000 0.995 65 K CB 0.432 32.976 32.500 0.073 0.000 0.938 65 K HN 0.508 nan 8.250 nan 0.000 0.475 66 L N 6.877 128.208 121.223 0.180 0.000 2.334 66 L HA 0.113 4.454 4.340 0.002 0.000 0.286 66 L C 0.294 177.152 176.870 -0.020 0.000 1.108 66 L CA 0.153 55.027 54.840 0.058 0.000 0.875 66 L CB 0.375 42.468 42.059 0.057 0.000 1.246 66 L HN 0.788 nan 8.230 nan 0.000 0.439 67 L N 3.003 124.200 121.223 -0.044 0.000 2.056 67 L HA 0.133 4.474 4.340 0.002 0.000 0.207 67 L C 0.431 177.285 176.870 -0.027 0.000 1.078 67 L CA 1.325 56.157 54.840 -0.013 0.000 0.749 67 L CB -0.354 41.717 42.059 0.020 0.000 0.901 67 L HN 0.718 nan 8.230 nan 0.000 0.433 68 D N -3.580 116.773 120.400 -0.079 0.000 2.623 68 D HA 0.477 5.118 4.640 0.002 0.000 0.241 68 D C -1.582 174.666 176.300 -0.087 0.000 1.241 68 D CA -0.316 53.658 54.000 -0.044 0.000 0.788 68 D CB 2.331 43.150 40.800 0.031 0.000 1.413 68 D HN -0.373 nan 8.370 nan 0.000 0.429 69 V N 2.187 122.083 119.914 -0.030 0.000 2.447 69 V HA 0.506 4.627 4.120 0.002 0.000 0.292 69 V C -0.617 175.511 176.094 0.057 0.000 1.021 69 V CA -0.522 61.771 62.300 -0.012 0.000 0.850 69 V CB 1.150 32.958 31.823 -0.026 0.000 1.005 69 V HN 0.400 nan 8.190 nan 0.000 0.426 70 I N 4.088 124.729 120.570 0.118 0.000 2.389 70 I HA 0.446 4.617 4.170 0.002 0.000 0.288 70 I C -0.160 176.131 176.117 0.289 0.000 0.999 70 I CA -0.349 61.057 61.300 0.176 0.000 1.129 70 I CB 1.366 39.453 38.000 0.146 0.000 1.288 70 I HN 0.626 nan 8.210 nan 0.000 0.444 71 H N 6.037 125.176 119.070 0.114 0.000 2.673 71 H HA 0.519 5.075 4.556 0.001 0.000 0.293 71 H C -1.201 174.191 175.328 0.105 0.000 1.065 71 H CA -0.400 55.713 56.048 0.108 0.000 1.236 71 H CB 0.847 30.648 29.762 0.065 0.000 1.389 71 H HN 0.684 nan 8.280 nan 0.000 0.481 72 T N 2.355 116.962 114.554 0.089 0.000 2.906 72 T HA 0.083 4.434 4.350 0.002 0.000 0.295 72 T C 0.142 174.843 174.700 0.002 0.000 1.061 72 T CA -1.079 61.031 62.100 0.016 0.000 1.000 72 T CB 1.781 70.701 68.868 0.086 0.000 1.103 72 T HN 0.572 nan 8.240 nan 0.000 0.486 73 E N 1.080 121.261 120.200 -0.032 0.000 2.325 73 E HA -0.253 4.098 4.350 0.002 0.000 0.232 73 E C -0.298 176.289 176.600 -0.022 0.000 1.276 73 E CA 0.854 57.245 56.400 -0.014 0.000 0.717 73 E CB -2.043 27.677 29.700 0.033 0.000 1.192 73 E HN 0.795 nan 8.360 nan 0.000 0.380 74 N N -1.081 117.556 118.700 -0.104 0.000 2.738 74 N HA -0.261 4.480 4.740 0.002 0.000 0.249 74 N C -0.948 174.597 175.510 0.059 0.000 1.047 74 N CA 1.744 54.762 53.050 -0.053 0.000 0.707 74 N CB -0.704 37.778 38.487 -0.007 0.000 0.937 74 N HN 0.666 nan 8.380 nan 0.000 0.545 75 K N -1.179 119.282 120.400 0.102 0.000 2.523 75 K HA 0.530 4.851 4.320 0.002 0.000 0.257 75 K C -1.354 175.309 176.600 0.107 0.000 0.932 75 K CA -0.929 55.394 56.287 0.060 0.000 0.812 75 K CB 1.873 34.338 32.500 -0.058 0.000 1.326 75 K HN 0.014 nan 8.250 nan 0.000 0.433 76 L N 3.622 124.818 121.223 -0.044 0.000 2.276 76 L HA 0.392 4.733 4.340 0.002 0.000 0.286 76 L C -1.305 175.446 176.870 -0.199 0.000 1.061 76 L CA -0.859 53.962 54.840 -0.033 0.000 0.807 76 L CB 0.484 42.512 42.059 -0.053 0.000 1.177 76 L HN 0.663 nan 8.230 nan 0.000 0.429 77 Y N 4.771 125.088 120.300 0.029 0.000 2.335 77 Y HA 0.486 5.037 4.550 0.001 0.000 0.338 77 Y C -0.241 175.613 175.900 -0.076 0.000 0.977 77 Y CA -0.527 57.565 58.100 -0.013 0.000 1.114 77 Y CB 1.628 40.095 38.460 0.011 0.000 1.182 77 Y HN 0.336 nan 8.280 nan 0.000 0.463 78 L N 4.738 125.960 121.223 -0.003 0.000 2.349 78 L HA 0.586 4.927 4.340 0.002 0.000 0.278 78 L C -1.046 175.579 176.870 -0.408 0.000 0.996 78 L CA -1.095 53.588 54.840 -0.260 0.000 0.825 78 L CB 1.542 43.404 42.059 -0.329 0.000 1.243 78 L HN 0.294 nan 8.230 nan 0.000 0.412 79 V N 3.320 122.963 119.914 -0.452 0.000 2.364 79 V HA 0.432 4.553 4.120 0.002 0.000 0.272 79 V C -0.305 175.553 176.094 -0.394 0.000 1.036 79 V CA -0.225 61.876 62.300 -0.332 0.000 0.880 79 V CB 0.677 32.399 31.823 -0.169 0.000 0.991 79 V HN 0.373 nan 8.190 nan 0.000 0.460 80 F N 1.989 121.947 119.950 0.014 0.000 2.575 80 F HA 0.511 5.039 4.527 0.002 0.000 0.330 80 F C 0.616 176.448 175.800 0.053 0.000 1.056 80 F CA -1.258 56.762 58.000 0.033 0.000 0.964 80 F CB 1.383 40.402 39.000 0.030 0.000 1.258 80 F HN 0.625 nan 8.300 nan 0.000 0.484 81 E N 1.033 121.395 120.200 0.269 0.000 2.373 81 E HA 0.173 4.524 4.350 0.002 0.000 0.267 81 E C -1.260 175.441 176.600 0.169 0.000 1.032 81 E CA -0.359 56.147 56.400 0.176 0.000 0.889 81 E CB 0.797 30.564 29.700 0.111 0.000 0.984 81 E HN 0.463 nan 8.360 nan 0.000 0.425 82 F N 3.675 123.634 119.950 0.015 0.000 2.396 82 F HA 0.401 4.929 4.527 0.001 0.000 0.343 82 F C -1.186 174.555 175.800 -0.097 0.000 1.104 82 F CA -0.587 57.381 58.000 -0.054 0.000 1.161 82 F CB 0.627 39.571 39.000 -0.093 0.000 1.146 82 F HN 0.428 nan 8.300 nan 0.000 0.522 83 L N 6.140 126.812 121.223 -0.918 0.000 2.410 83 L HA 0.302 4.643 4.340 0.002 0.000 0.270 83 L C 0.336 176.581 176.870 -1.042 0.000 0.983 83 L CA -0.473 53.967 54.840 -0.668 0.000 0.822 83 L CB 1.955 43.813 42.059 -0.335 0.000 1.285 83 L HN 0.638 nan 8.230 nan 0.000 0.409 84 H N -0.193 118.586 119.070 -0.484 0.000 2.457 84 H HA 0.052 4.609 4.556 0.002 0.000 0.294 84 H C 0.207 175.438 175.328 -0.162 0.000 1.064 84 H CA 1.092 56.994 56.048 -0.243 0.000 1.330 84 H CB 0.262 30.036 29.762 0.020 0.000 1.395 84 H HN 0.483 nan 8.280 nan 0.000 0.541 85 Q N 0.171 119.923 119.800 -0.079 0.000 2.511 85 Q HA 0.220 4.561 4.340 0.002 0.000 0.289 85 Q C -1.579 174.361 176.000 -0.100 0.000 1.021 85 Q CA -1.023 54.753 55.803 -0.046 0.000 0.785 85 Q CB 2.158 30.911 28.738 0.025 0.000 1.472 85 Q HN 0.309 nan 8.270 nan 0.000 0.411 86 D N 0.208 120.573 120.400 -0.059 0.000 2.340 86 D HA 0.215 4.856 4.640 0.002 0.000 0.243 86 D C 0.439 176.730 176.300 -0.016 0.000 0.988 86 D CA -0.712 53.243 54.000 -0.075 0.000 0.959 86 D CB 1.004 41.761 40.800 -0.072 0.000 1.226 86 D HN 0.421 nan 8.370 nan 0.000 0.509 87 L N 0.564 121.763 121.223 -0.040 0.000 2.083 87 L HA -0.067 4.274 4.340 0.002 0.000 0.209 87 L C 2.062 178.998 176.870 0.110 0.000 1.083 87 L CA 1.815 56.683 54.840 0.046 0.000 0.752 87 L CB -0.787 41.255 42.059 -0.028 0.000 0.899 87 L HN 0.620 nan 8.230 nan 0.000 0.433 88 K N 0.042 120.469 120.400 0.046 0.000 2.044 88 K HA -0.211 4.110 4.320 0.002 0.000 0.210 88 K C 2.016 178.663 176.600 0.078 0.000 1.049 88 K CA 1.849 58.168 56.287 0.053 0.000 0.927 88 K CB -0.198 32.310 32.500 0.014 0.000 0.713 88 K HN 0.267 nan 8.250 nan 0.000 0.443 89 K N -0.745 119.706 120.400 0.085 0.000 2.057 89 K HA -0.133 4.188 4.320 0.002 0.000 0.207 89 K C 2.166 178.855 176.600 0.149 0.000 1.049 89 K CA 1.423 57.769 56.287 0.098 0.000 0.931 89 K CB -0.363 32.192 32.500 0.092 0.000 0.714 89 K HN 0.162 nan 8.250 nan 0.000 0.440 90 F N 1.888 121.858 119.950 0.034 0.000 2.134 90 F HA -0.130 4.398 4.527 0.002 0.000 0.299 90 F C 2.201 178.039 175.800 0.064 0.000 1.097 90 F CA 1.397 59.430 58.000 0.055 0.000 1.264 90 F CB -0.185 38.854 39.000 0.065 0.000 1.001 90 F HN -0.093 nan 8.300 nan 0.000 0.479 91 M N -0.244 119.383 119.600 0.045 0.000 2.159 91 M HA -0.221 4.260 4.480 0.002 0.000 0.263 91 M C 1.720 177.992 176.300 -0.046 0.000 1.063 91 M CA 1.659 56.945 55.300 -0.023 0.000 1.110 91 M CB -0.465 32.177 32.600 0.069 0.000 1.374 91 M HN 0.055 nan 8.290 nan 0.000 0.411 92 D N 0.189 120.584 120.400 -0.007 0.000 2.123 92 D HA -0.032 4.609 4.640 0.002 0.000 0.200 92 D C 2.001 178.284 176.300 -0.027 0.000 0.976 92 D CA 1.468 55.467 54.000 -0.002 0.000 0.831 92 D CB -0.071 40.745 40.800 0.025 0.000 0.974 92 D HN 0.318 nan 8.370 nan 0.000 0.469 93 A N 0.617 123.412 122.820 -0.042 0.000 1.930 93 A HA -0.085 4.236 4.320 0.002 0.000 0.217 93 A C 2.137 179.664 177.584 -0.095 0.000 1.175 93 A CA 1.296 53.307 52.037 -0.044 0.000 0.627 93 A CB -0.157 18.842 19.000 -0.002 0.000 0.815 93 A HN 0.141 nan 8.150 nan 0.000 0.443 94 S N -0.148 115.427 115.700 -0.209 0.000 2.634 94 S HA 0.401 4.872 4.470 0.002 0.000 0.221 94 S C 1.693 176.220 174.600 -0.122 0.000 0.952 94 S CA 0.342 58.412 58.200 -0.217 0.000 0.930 94 S CB 0.194 63.117 63.200 -0.461 0.000 0.780 94 S HN 0.715 nan 8.310 nan 0.000 0.498 95 A N 1.660 124.432 122.820 -0.080 0.000 1.933 95 A HA -0.019 4.302 4.320 0.002 0.000 0.218 95 A C 1.809 179.371 177.584 -0.036 0.000 1.175 95 A CA 1.276 53.285 52.037 -0.046 0.000 0.628 95 A CB -0.459 18.525 19.000 -0.027 0.000 0.814 95 A HN 0.462 nan 8.150 nan 0.000 0.444 96 L N -0.377 120.827 121.223 -0.033 0.000 2.270 96 L HA -0.017 4.324 4.340 0.002 0.000 0.210 96 L C 2.549 179.405 176.870 -0.023 0.000 1.104 96 L CA 1.859 56.685 54.840 -0.025 0.000 0.804 96 L CB -0.364 41.683 42.059 -0.021 0.000 0.937 96 L HN 0.580 nan 8.230 nan 0.000 0.450 97 T N -4.202 110.338 114.554 -0.025 0.000 3.018 97 T HA 0.543 4.894 4.350 0.002 0.000 0.246 97 T C 1.029 175.718 174.700 -0.018 0.000 1.026 97 T CA 0.260 62.351 62.100 -0.015 0.000 1.081 97 T CB 0.216 69.084 68.868 -0.000 0.000 0.970 97 T HN 0.348 nan 8.240 nan 0.000 0.475 98 G N 1.370 110.149 108.800 -0.035 0.000 2.692 98 G HA2 -0.023 3.938 3.960 0.002 0.000 0.686 98 G HA3 -0.023 3.938 3.960 0.002 0.000 0.686 98 G C -0.723 174.152 174.900 -0.041 0.000 1.243 98 G CA -0.729 44.350 45.100 -0.035 0.000 0.782 98 G HN 0.625 nan 8.290 nan 0.000 0.625 99 I N 2.566 123.117 120.570 -0.032 0.000 2.416 99 I HA 0.270 4.441 4.170 0.002 0.000 0.288 99 I C -1.534 174.595 176.117 0.020 0.000 1.051 99 I CA -1.699 59.596 61.300 -0.009 0.000 1.375 99 I CB 1.099 39.143 38.000 0.073 0.000 1.407 99 I HN 0.265 nan 8.210 nan 0.000 0.516 100 P HA -0.042 nan 4.420 nan 0.000 0.266 100 P C 0.616 177.926 177.300 0.016 0.000 1.195 100 P CA -0.333 62.773 63.100 0.010 0.000 0.768 100 P CB 0.636 32.336 31.700 -0.001 0.000 0.838 101 L N 6.823 128.065 121.223 0.032 0.000 2.021 101 L HA -0.160 4.181 4.340 0.002 0.000 0.215 101 L C -0.919 175.962 176.870 0.019 0.000 1.074 101 L CA 2.663 57.538 54.840 0.060 0.000 0.760 101 L CB -2.144 39.956 42.059 0.069 0.000 0.889 101 L HN 0.402 nan 8.230 nan 0.000 0.433 102 P HA -0.174 nan 4.420 nan 0.000 0.218 102 P C 2.040 179.283 177.300 -0.094 0.000 1.148 102 P CA 1.360 64.419 63.100 -0.068 0.000 0.822 102 P CB -0.025 31.634 31.700 -0.068 0.000 0.784 103 L N -1.272 119.879 121.223 -0.121 0.000 2.072 103 L HA -0.077 4.264 4.340 0.002 0.000 0.205 103 L C 2.270 178.966 176.870 -0.291 0.000 1.079 103 L CA 1.352 56.026 54.840 -0.277 0.000 0.752 103 L CB -0.659 41.237 42.059 -0.272 0.000 0.906 103 L HN -0.151 nan 8.230 nan 0.000 0.436 104 I N -0.550 119.990 120.570 -0.050 0.000 2.163 104 I HA -0.372 3.799 4.170 0.002 0.000 0.243 104 I C 2.543 178.771 176.117 0.184 0.000 1.085 104 I CA 1.532 62.910 61.300 0.129 0.000 1.347 104 I CB -0.423 37.709 38.000 0.220 0.000 1.044 104 I HN 0.265 nan 8.210 nan 0.000 0.408 105 K N 0.566 121.057 120.400 0.151 0.000 2.026 105 K HA -0.227 4.094 4.320 0.002 0.000 0.208 105 K C 2.410 179.133 176.600 0.205 0.000 1.048 105 K CA 1.937 58.337 56.287 0.188 0.000 0.929 105 K CB -0.147 32.314 32.500 -0.064 0.000 0.713 105 K HN 0.141 nan 8.250 nan 0.000 0.439 106 S N -0.548 115.191 115.700 0.066 0.000 2.368 106 S HA -0.161 4.310 4.470 0.002 0.000 0.225 106 S C 1.951 176.689 174.600 0.231 0.000 1.030 106 S CA 1.019 59.272 58.200 0.087 0.000 0.999 106 S CB -0.372 62.812 63.200 -0.027 0.000 0.844 106 S HN 0.363 nan 8.310 nan 0.000 0.459 107 Y N 1.093 121.438 120.300 0.075 0.000 2.145 107 Y HA -0.010 4.541 4.550 0.002 0.000 0.286 107 Y C 2.334 178.257 175.900 0.039 0.000 1.145 107 Y CA 0.665 58.791 58.100 0.042 0.000 1.148 107 Y CB -1.299 37.187 38.460 0.043 0.000 0.981 107 Y HN 0.298 nan 8.280 nan 0.000 0.507 108 L N -0.922 120.446 121.223 0.242 0.000 2.046 108 L HA -0.219 4.122 4.340 0.002 0.000 0.208 108 L C 2.301 179.198 176.870 0.045 0.000 1.077 108 L CA 1.456 56.371 54.840 0.126 0.000 0.747 108 L CB -1.067 41.040 42.059 0.080 0.000 0.896 108 L HN 0.119 nan 8.230 nan 0.000 0.432 109 F N 0.162 119.998 119.950 -0.191 0.000 2.095 109 F HA -0.287 4.242 4.527 0.002 0.000 0.298 109 F C 2.499 178.137 175.800 -0.269 0.000 1.104 109 F CA 2.101 59.785 58.000 -0.528 0.000 1.232 109 F CB -0.350 38.365 39.000 -0.476 0.000 0.987 109 F HN 0.221 nan 8.300 nan 0.000 0.475 110 Q N -0.675 119.085 119.800 -0.066 0.000 2.123 110 Q HA -0.154 4.187 4.340 0.002 0.000 0.199 110 Q C 2.135 178.063 176.000 -0.120 0.000 0.966 110 Q CA 1.079 56.822 55.803 -0.100 0.000 0.845 110 Q CB -0.249 28.510 28.738 0.036 0.000 0.907 110 Q HN 0.314 nan 8.270 nan 0.000 0.439 111 L N 0.262 121.438 121.223 -0.079 0.000 2.046 111 L HA -0.167 4.174 4.340 0.002 0.000 0.208 111 L C 2.089 178.893 176.870 -0.109 0.000 1.077 111 L CA 1.403 56.197 54.840 -0.076 0.000 0.747 111 L CB -1.005 41.029 42.059 -0.041 0.000 0.896 111 L HN 0.266 nan 8.230 nan 0.000 0.432 112 L N -0.731 120.404 121.223 -0.146 0.000 2.131 112 L HA -0.197 4.144 4.340 0.002 0.000 0.210 112 L C 2.570 179.304 176.870 -0.227 0.000 1.092 112 L CA 1.473 56.216 54.840 -0.162 0.000 0.759 112 L CB -0.975 40.970 42.059 -0.190 0.000 0.903 112 L HN 0.435 nan 8.230 nan 0.000 0.435 113 Q N -1.448 118.168 119.800 -0.306 0.000 2.083 113 Q HA -0.097 4.244 4.340 0.002 0.000 0.198 113 Q C 2.136 177.936 176.000 -0.334 0.000 0.969 113 Q CA 1.235 56.862 55.803 -0.294 0.000 0.838 113 Q CB -0.306 28.263 28.738 -0.281 0.000 0.900 113 Q HN 0.587 nan 8.270 nan 0.000 0.436 114 G N 0.761 109.387 108.800 -0.291 0.000 2.433 114 G HA2 -0.243 3.718 3.960 0.002 0.000 0.216 114 G HA3 -0.243 3.718 3.960 0.002 0.000 0.216 114 G C 1.318 176.014 174.900 -0.339 0.000 1.186 114 G CA 0.557 45.446 45.100 -0.351 0.000 0.779 114 G HN 0.127 nan 8.290 nan 0.000 0.543 115 L N 1.403 122.475 121.223 -0.253 0.000 1.989 115 L HA 0.005 4.346 4.340 0.002 0.000 0.211 115 L C 3.359 179.945 176.870 -0.473 0.000 1.071 115 L CA 1.944 56.560 54.840 -0.373 0.000 0.749 115 L CB -0.778 41.148 42.059 -0.221 0.000 0.890 115 L HN 0.281 nan 8.230 nan 0.000 0.431 116 A N -1.097 121.578 122.820 -0.242 0.000 1.917 116 A HA -0.314 4.007 4.320 0.002 0.000 0.219 116 A C 2.295 179.807 177.584 -0.120 0.000 1.182 116 A CA 2.122 54.085 52.037 -0.123 0.000 0.633 116 A CB -1.091 17.855 19.000 -0.091 0.000 0.819 116 A HN 0.444 nan 8.150 nan 0.000 0.448 117 F N 0.346 120.102 119.950 -0.322 0.000 2.075 117 F HA -0.224 4.304 4.527 0.002 0.000 0.297 117 F C 2.498 178.221 175.800 -0.128 0.000 1.113 117 F CA 1.813 59.659 58.000 -0.258 0.000 1.218 117 F CB -0.708 37.992 39.000 -0.499 0.000 0.984 117 F HN 0.301 nan 8.300 nan 0.000 0.472 118 C N 0.322 119.456 119.300 -0.277 0.000 2.432 118 C HA -0.190 4.271 4.460 0.002 0.000 0.277 118 C C 2.674 177.631 174.990 -0.054 0.000 1.249 118 C CA 1.148 59.997 59.018 -0.282 0.000 1.725 118 C CB -1.635 25.761 27.740 -0.572 0.000 2.028 118 C HN 0.528 nan 8.230 nan 0.000 0.477 119 H N 1.189 120.240 119.070 -0.033 0.000 2.489 119 H HA -0.074 4.483 4.556 0.001 0.000 0.293 119 H C 2.456 177.730 175.328 -0.090 0.000 1.066 119 H CA 1.743 57.791 56.048 0.001 0.000 1.305 119 H CB -0.628 29.156 29.762 0.037 0.000 1.386 119 H HN 0.644 nan 8.280 nan 0.000 0.551 120 S N -0.242 115.392 115.700 -0.110 0.000 2.461 120 S HA -0.097 4.374 4.470 0.002 0.000 0.228 120 S C 1.193 175.512 174.600 -0.469 0.000 1.005 120 S CA 0.548 58.572 58.200 -0.293 0.000 0.942 120 S CB -0.227 62.732 63.200 -0.402 0.000 0.776 120 S HN 0.515 nan 8.310 nan 0.000 0.514 121 H N 1.027 119.969 119.070 -0.215 0.000 2.507 121 H HA 0.480 5.037 4.556 0.001 0.000 0.294 121 H C 0.009 175.294 175.328 -0.073 0.000 1.064 121 H CA -0.407 55.532 56.048 -0.182 0.000 1.138 121 H CB 0.113 29.697 29.762 -0.297 0.000 1.515 121 H HN 0.270 nan 8.280 nan 0.000 0.547 122 R N -0.637 119.882 120.500 0.032 0.000 3.525 122 R HA -0.130 4.211 4.340 0.002 0.000 0.276 122 R C -1.106 175.266 176.300 0.120 0.000 1.116 122 R CA 0.427 56.565 56.100 0.064 0.000 0.745 122 R CB -2.282 28.038 30.300 0.035 0.000 1.185 122 R HN 0.068 nan 8.270 nan 0.000 0.454 123 V N 1.754 121.780 119.914 0.186 0.000 2.417 123 V HA 0.578 4.699 4.120 0.002 0.000 0.291 123 V C 0.357 176.751 176.094 0.499 0.000 1.024 123 V CA -0.739 61.723 62.300 0.271 0.000 0.861 123 V CB 1.579 33.536 31.823 0.224 0.000 0.985 123 V HN 0.266 nan 8.190 nan 0.000 0.436 124 L N 0.926 122.396 121.223 0.411 0.000 2.341 124 L HA 0.692 5.033 4.340 0.002 0.000 0.267 124 L C 0.855 177.730 176.870 0.008 0.000 1.009 124 L CA -0.675 54.392 54.840 0.378 0.000 0.819 124 L CB 1.500 43.691 42.059 0.220 0.000 1.323 124 L HN 0.547 nan 8.230 nan 0.000 0.425 125 H N 1.024 119.746 119.070 -0.581 0.000 2.306 125 H HA 0.123 4.681 4.556 0.002 0.000 0.307 125 H C 1.556 176.693 175.328 -0.319 0.000 1.061 125 H CA 1.642 57.144 56.048 -0.911 0.000 1.359 125 H CB 0.371 29.413 29.762 -1.200 0.000 1.407 125 H HN 0.827 nan 8.280 nan 0.000 0.517 126 R N -0.250 120.275 120.500 0.043 0.000 3.603 126 R HA -0.183 4.158 4.340 0.002 0.000 0.479 126 R C -1.053 175.284 176.300 0.062 0.000 0.745 126 R CA 1.450 57.564 56.100 0.023 0.000 1.476 126 R CB -1.877 28.413 30.300 -0.017 0.000 2.147 126 R HN 0.547 nan 8.270 nan 0.000 0.447 127 D N 0.649 121.184 120.400 0.225 0.000 2.945 127 D HA 0.310 4.951 4.640 0.002 0.000 0.340 127 D C -0.382 175.860 176.300 -0.097 0.000 1.240 127 D CA -0.251 53.824 54.000 0.125 0.000 0.749 127 D CB 0.155 41.035 40.800 0.133 0.000 1.217 127 D HN 0.221 nan 8.370 nan 0.000 0.514 128 L N 1.844 122.907 121.223 -0.268 0.000 2.367 128 L HA 0.365 4.706 4.340 0.002 0.000 0.275 128 L C 0.545 177.213 176.870 -0.338 0.000 1.129 128 L CA 0.134 54.714 54.840 -0.433 0.000 0.839 128 L CB 0.575 42.430 42.059 -0.340 0.000 1.133 128 L HN 0.148 nan 8.230 nan 0.000 0.453 129 K N 1.947 122.092 120.400 -0.425 0.000 2.568 129 K HA 0.427 4.748 4.320 0.002 0.000 0.273 129 K C -2.754 173.593 176.600 -0.421 0.000 0.951 129 K CA -1.689 54.239 56.287 -0.598 0.000 0.854 129 K CB 1.645 33.977 32.500 -0.280 0.000 1.424 129 K HN -0.057 nan 8.250 nan 0.000 0.427 130 P HA -0.222 nan 4.420 nan 0.000 0.218 130 P C 1.161 178.381 177.300 -0.134 0.000 1.146 130 P CA 1.175 64.162 63.100 -0.188 0.000 0.813 130 P CB 0.221 31.871 31.700 -0.084 0.000 0.778 131 Q N 0.030 119.753 119.800 -0.129 0.000 2.084 131 Q HA -0.179 4.162 4.340 0.002 0.000 0.202 131 Q C 0.953 176.886 176.000 -0.111 0.000 0.978 131 Q CA 1.662 57.406 55.803 -0.099 0.000 0.844 131 Q CB -0.345 28.338 28.738 -0.091 0.000 0.898 131 Q HN 0.345 nan 8.270 nan 0.000 0.426 132 N N -0.537 118.085 118.700 -0.131 0.000 2.322 132 N HA 0.075 4.816 4.740 0.002 0.000 0.216 132 N C -1.072 174.360 175.510 -0.131 0.000 1.144 132 N CA 0.072 53.053 53.050 -0.115 0.000 0.830 132 N CB 0.308 38.759 38.487 -0.059 0.000 1.034 132 N HN 0.006 nan 8.380 nan 0.000 0.484 133 L N 1.071 122.203 121.223 -0.152 0.000 2.316 133 L HA 0.492 4.833 4.340 0.002 0.000 0.280 133 L C -0.774 175.986 176.870 -0.183 0.000 1.006 133 L CA -0.624 54.115 54.840 -0.168 0.000 0.836 133 L CB 1.320 43.270 42.059 -0.182 0.000 1.221 133 L HN 0.146 nan 8.230 nan 0.000 0.418 134 L N 5.234 126.341 121.223 -0.193 0.000 2.317 134 L HA 0.698 5.039 4.340 0.002 0.000 0.281 134 L C -0.084 176.640 176.870 -0.242 0.000 1.024 134 L CA -0.714 54.001 54.840 -0.208 0.000 0.810 134 L CB 1.624 43.559 42.059 -0.207 0.000 1.240 134 L HN 0.509 nan 8.230 nan 0.000 0.427 135 I N -0.020 120.403 120.570 -0.245 0.000 2.846 135 I HA 0.717 4.888 4.170 0.002 0.000 0.307 135 I C -0.849 175.176 176.117 -0.154 0.000 1.053 135 I CA -0.591 60.553 61.300 -0.259 0.000 1.050 135 I CB 2.145 39.913 38.000 -0.387 0.000 1.239 135 I HN 0.669 nan 8.210 nan 0.000 0.439 136 N N 0.825 119.461 118.700 -0.108 0.000 2.577 136 N HA 0.355 5.096 4.740 0.002 0.000 0.285 136 N C 0.425 175.910 175.510 -0.041 0.000 1.309 136 N CA -0.181 52.845 53.050 -0.040 0.000 0.798 136 N CB 1.014 39.497 38.487 -0.007 0.000 1.463 136 N HN 0.751 nan 8.380 nan 0.000 0.518 137 T N -3.021 111.520 114.554 -0.022 0.000 2.962 137 T HA -0.019 4.332 4.350 0.002 0.000 0.270 137 T C 0.681 175.373 174.700 -0.012 0.000 1.088 137 T CA 1.025 63.113 62.100 -0.021 0.000 1.127 137 T CB -0.372 68.483 68.868 -0.022 0.000 0.883 137 T HN 0.648 nan 8.240 nan 0.000 0.493 138 E N 0.963 121.159 120.200 -0.007 0.000 2.476 138 E HA 0.293 4.644 4.350 0.002 0.000 0.191 138 E C 1.387 177.990 176.600 0.004 0.000 1.064 138 E CA 0.080 56.478 56.400 -0.002 0.000 0.866 138 E CB -0.207 29.493 29.700 -0.000 0.000 0.952 138 E HN 0.707 nan 8.360 nan 0.000 0.492 139 G N 1.259 110.065 108.800 0.010 0.000 2.143 139 G HA2 -0.313 3.648 3.960 0.002 0.000 0.249 139 G HA3 -0.313 3.648 3.960 0.002 0.000 0.249 139 G C 0.295 175.270 174.900 0.124 0.000 0.981 139 G CA 0.173 45.302 45.100 0.048 0.000 0.665 139 G HN 0.447 nan 8.290 nan 0.000 0.528 140 A N -0.562 122.292 122.820 0.057 0.000 2.293 140 A HA 0.864 5.186 4.320 0.002 0.000 0.302 140 A C 0.005 177.551 177.584 -0.063 0.000 1.119 140 A CA -0.037 52.014 52.037 0.023 0.000 0.823 140 A CB 1.110 20.098 19.000 -0.019 0.000 1.097 140 A HN 1.370 nan 8.150 nan 0.000 0.491 141 I N 0.312 120.808 120.570 -0.124 0.000 2.619 141 I HA 0.537 4.708 4.170 0.002 0.000 0.292 141 I C -0.903 175.115 176.117 -0.165 0.000 1.100 141 I CA -0.526 60.605 61.300 -0.282 0.000 1.043 141 I CB 1.815 39.464 38.000 -0.585 0.000 1.239 141 I HN 0.716 nan 8.210 nan 0.000 0.420 142 K N 6.675 126.977 120.400 -0.162 0.000 2.477 142 K HA 0.566 4.887 4.320 0.002 0.000 0.255 142 K C -1.631 174.919 176.600 -0.084 0.000 0.952 142 K CA -0.777 55.450 56.287 -0.099 0.000 0.826 142 K CB 2.575 35.025 32.500 -0.084 0.000 1.331 142 K HN 0.429 nan 8.250 nan 0.000 0.437 143 L N 2.221 123.436 121.223 -0.013 0.000 2.265 143 L HA 0.436 4.777 4.340 0.002 0.000 0.288 143 L C 0.040 176.969 176.870 0.099 0.000 1.058 143 L CA -0.270 54.615 54.840 0.074 0.000 0.809 143 L CB 1.325 43.540 42.059 0.261 0.000 1.179 143 L HN 0.686 nan 8.230 nan 0.000 0.429 144 A N 1.578 124.424 122.820 0.044 0.000 2.281 144 A HA 0.556 4.877 4.320 0.002 0.000 0.329 144 A C 0.299 177.935 177.584 0.086 0.000 1.122 144 A CA -0.389 51.619 52.037 -0.049 0.000 0.850 144 A CB 0.585 19.476 19.000 -0.183 0.000 1.207 144 A HN 0.822 nan 8.150 nan 0.000 0.495 145 D N -1.696 118.653 120.400 -0.085 0.000 3.012 145 D HA -0.168 4.473 4.640 0.002 0.000 0.222 145 D C -0.501 175.702 176.300 -0.160 0.000 1.167 145 D CA 1.178 55.156 54.000 -0.036 0.000 0.854 145 D CB -1.558 39.256 40.800 0.023 0.000 1.107 145 D HN 0.415 nan 8.370 nan 0.000 0.421 146 F N 0.569 120.430 119.950 -0.149 0.000 2.533 146 F HA 0.381 4.909 4.527 0.001 0.000 0.378 146 F C 1.828 177.548 175.800 -0.134 0.000 1.070 146 F CA 1.723 59.604 58.000 -0.198 0.000 1.172 146 F CB 0.540 39.573 39.000 0.055 0.000 1.085 146 F HN 0.166 nan 8.300 nan 0.000 0.552 147 G N 3.979 112.745 108.800 -0.057 0.000 2.213 147 G HA2 -0.317 3.644 3.960 0.002 0.000 0.236 147 G HA3 -0.317 3.644 3.960 0.002 0.000 0.236 147 G C 0.937 175.781 174.900 -0.093 0.000 0.991 147 G CA 0.220 45.331 45.100 0.018 0.000 0.629 147 G HN 0.626 nan 8.290 nan 0.000 0.517 148 L N 1.209 122.363 121.223 -0.116 0.000 2.275 148 L HA 0.334 4.675 4.340 0.002 0.000 0.215 148 L C 3.082 179.895 176.870 -0.096 0.000 1.119 148 L CA 2.381 57.143 54.840 -0.129 0.000 0.790 148 L CB -0.340 41.756 42.059 0.062 0.000 0.919 148 L HN 0.510 nan 8.230 nan 0.000 0.443 149 A N -0.692 122.113 122.820 -0.024 0.000 2.014 149 A HA -0.175 4.146 4.320 0.002 0.000 0.218 149 A C 2.459 180.056 177.584 0.021 0.000 1.163 149 A CA 1.299 53.379 52.037 0.072 0.000 0.652 149 A CB -0.431 18.602 19.000 0.056 0.000 0.808 149 A HN 0.363 nan 8.150 nan 0.000 0.449 150 R N -0.342 120.132 120.500 -0.044 0.000 2.073 150 R HA -0.012 4.329 4.340 0.002 0.000 0.229 150 R C 2.274 178.488 176.300 -0.143 0.000 1.120 150 R CA 1.311 57.386 56.100 -0.041 0.000 0.967 150 R CB -0.366 29.920 30.300 -0.023 0.000 0.862 150 R HN 0.404 nan 8.270 nan 0.000 0.436 151 A N 0.404 123.018 122.820 -0.342 0.000 1.877 151 A HA -0.037 4.284 4.320 0.002 0.000 0.216 151 A C 0.212 177.400 177.584 -0.660 0.000 1.186 151 A CA 1.028 52.667 52.037 -0.663 0.000 0.620 151 A CB -0.166 18.136 19.000 -1.163 0.000 0.822 151 A HN 0.323 nan 8.150 nan 0.000 0.443 152 F N -1.415 118.470 119.950 -0.109 0.000 2.617 152 F HA 0.590 5.118 4.527 0.002 0.000 0.325 152 F C 0.657 176.500 175.800 0.073 0.000 1.179 152 F CA -1.113 56.852 58.000 -0.057 0.000 0.965 152 F CB 0.519 39.412 39.000 -0.179 0.000 1.232 152 F HN 0.152 nan 8.300 nan 0.000 0.461 153 G N 1.095 110.041 108.800 0.244 0.000 2.562 153 G HA2 0.243 4.204 3.960 0.002 0.000 0.233 153 G HA3 0.243 4.204 3.960 0.002 0.000 0.233 153 G C -0.371 174.671 174.900 0.236 0.000 1.266 153 G CA -0.513 44.712 45.100 0.207 0.000 0.852 153 G HN 0.652 nan 8.290 nan 0.000 0.581 154 V N 4.839 124.854 119.914 0.169 0.000 2.425 154 V HA 0.152 4.273 4.120 0.002 0.000 0.276 154 V C -0.944 175.193 176.094 0.070 0.000 1.017 154 V CA -1.157 61.209 62.300 0.111 0.000 1.062 154 V CB 0.566 32.424 31.823 0.058 0.000 0.997 154 V HN 0.742 nan 8.190 nan 0.000 0.476 155 P HA 0.245 nan 4.420 nan 0.000 0.276 155 P C 0.941 178.238 177.300 -0.004 0.000 1.261 155 P CA -0.335 62.779 63.100 0.022 0.000 0.800 155 P CB 1.312 33.015 31.700 0.006 0.000 1.066 156 V N -0.402 119.513 119.914 0.002 0.000 2.358 156 V HA -0.081 4.040 4.120 0.002 0.000 0.246 156 V C 1.253 177.335 176.094 -0.020 0.000 1.047 156 V CA 1.614 63.911 62.300 -0.004 0.000 1.035 156 V CB -0.717 31.110 31.823 0.007 0.000 0.658 156 V HN 0.524 nan 8.190 nan 0.000 0.452 157 R N 0.166 120.653 120.500 -0.021 0.000 2.803 157 R HA 0.501 4.842 4.340 0.002 0.000 0.276 157 R C 0.127 176.379 176.300 -0.079 0.000 0.978 157 R CA -0.093 55.985 56.100 -0.037 0.000 0.939 157 R CB 1.238 31.541 30.300 0.006 0.000 1.179 157 R HN 0.416 nan 8.270 nan 0.000 0.472 158 T N -1.633 112.857 114.554 -0.108 0.000 2.771 158 T HA 0.060 4.411 4.350 0.002 0.000 0.290 158 T C 1.501 176.111 174.700 -0.149 0.000 1.005 158 T CA -0.201 61.834 62.100 -0.108 0.000 0.944 158 T CB 0.117 68.938 68.868 -0.078 0.000 1.147 158 T HN 0.629 nan 8.240 nan 0.000 0.534 159 Y N -0.244 119.906 120.300 -0.250 0.000 2.333 159 Y HA 0.023 4.575 4.550 0.002 0.000 0.290 159 Y C 2.243 177.926 175.900 -0.362 0.000 1.144 159 Y CA 1.254 59.188 58.100 -0.277 0.000 1.228 159 Y CB -1.832 36.517 38.460 -0.186 0.000 0.985 159 Y HN 0.707 nan 8.280 nan 0.000 0.542 160 T N -3.549 110.472 114.554 -0.888 0.000 3.129 160 T HA 0.063 4.414 4.350 0.002 0.000 0.251 160 T C 0.301 174.830 174.700 -0.284 0.000 1.117 160 T CA 0.525 62.232 62.100 -0.656 0.000 1.034 160 T CB -0.755 67.726 68.868 -0.645 0.000 0.968 160 T HN 0.713 nan 8.240 nan 0.000 0.526 161 H N -0.386 118.579 119.070 -0.176 0.000 3.109 161 H HA -0.119 4.438 4.556 0.002 0.000 0.245 161 H C 0.186 175.454 175.328 -0.100 0.000 1.187 161 H CA 1.029 57.013 56.048 -0.107 0.000 1.136 161 H CB -1.793 27.918 29.762 -0.085 0.000 1.243 161 H HN 0.686 nan 8.280 nan 0.000 0.328 162 E N 1.549 121.706 120.200 -0.071 0.000 2.373 162 E HA 0.295 4.646 4.350 0.002 0.000 0.267 162 E C 0.128 176.690 176.600 -0.064 0.000 1.032 162 E CA -0.283 56.075 56.400 -0.070 0.000 0.889 162 E CB 0.941 30.580 29.700 -0.102 0.000 0.984 162 E HN 0.095 nan 8.360 nan 0.000 0.425 163 V N 4.907 124.787 119.914 -0.057 0.000 2.479 163 V HA -0.010 4.111 4.120 0.002 0.000 0.281 163 V C 0.282 176.323 176.094 -0.089 0.000 1.031 163 V CA -0.337 61.928 62.300 -0.058 0.000 1.038 163 V CB 0.929 32.725 31.823 -0.044 0.000 0.981 163 V HN 0.448 nan 8.190 nan 0.000 0.478 164 V N 4.817 124.683 119.914 -0.080 0.000 2.479 164 V HA 0.030 4.151 4.120 0.002 0.000 0.281 164 V C 1.039 177.073 176.094 -0.099 0.000 1.031 164 V CA 0.283 62.529 62.300 -0.090 0.000 1.038 164 V CB 1.112 32.891 31.823 -0.073 0.000 0.981 164 V HN 1.029 nan 8.190 nan 0.000 0.478 165 T N 5.546 120.010 114.554 -0.150 0.000 2.933 165 T HA 0.068 4.419 4.350 0.002 0.000 0.306 165 T C 0.748 175.401 174.700 -0.078 0.000 1.045 165 T CA -0.097 61.863 62.100 -0.233 0.000 1.143 165 T CB 0.104 68.722 68.868 -0.417 0.000 1.003 165 T HN 0.446 nan 8.240 nan 0.000 0.540 166 L N 4.944 126.157 121.223 -0.017 0.000 2.556 166 L HA 0.296 4.637 4.340 0.002 0.000 0.226 166 L C 1.624 178.599 176.870 0.176 0.000 1.089 166 L CA 0.371 55.266 54.840 0.090 0.000 0.864 166 L CB -0.702 41.416 42.059 0.098 0.000 1.067 166 L HN 0.743 nan 8.230 nan 0.000 0.477 167 W N -0.106 121.084 121.300 -0.183 0.000 2.292 167 W HA -0.246 4.415 4.660 0.002 0.000 0.304 167 W C 1.844 178.095 176.519 -0.447 0.000 1.228 167 W CA 1.014 58.119 57.345 -0.401 0.000 1.241 167 W CB -1.383 27.640 29.460 -0.728 0.000 1.142 167 W HN 0.244 nan 8.180 nan 0.000 0.520 168 Y N -1.022 119.493 120.300 0.357 0.000 2.485 168 Y HA 0.268 4.819 4.550 0.002 0.000 0.260 168 Y C 1.272 177.380 175.900 0.348 0.000 1.173 168 Y CA -0.804 57.489 58.100 0.322 0.000 1.252 168 Y CB -0.671 37.902 38.460 0.189 0.000 1.123 168 Y HN -0.279 nan 8.280 nan 0.000 0.524 169 R N 1.934 122.620 120.500 0.310 0.000 2.442 169 R HA 0.482 4.823 4.340 0.002 0.000 0.291 169 R C 0.248 176.537 176.300 -0.018 0.000 1.069 169 R CA -0.136 56.050 56.100 0.145 0.000 1.022 169 R CB 0.380 30.709 30.300 0.048 0.000 0.976 169 R HN 0.243 nan 8.270 nan 0.000 0.443 170 A N 6.235 128.907 122.820 -0.246 0.000 2.483 170 A HA 0.185 4.506 4.320 0.002 0.000 0.238 170 A C -1.590 175.627 177.584 -0.611 0.000 1.070 170 A CA -1.212 50.335 52.037 -0.816 0.000 0.770 170 A CB 0.124 18.907 19.000 -0.361 0.000 1.008 170 A HN 0.752 nan 8.150 nan 0.000 0.497 171 P HA -0.147 nan 4.420 nan 0.000 0.223 171 P C 1.006 178.420 177.300 0.190 0.000 1.151 171 P CA 1.327 64.334 63.100 -0.155 0.000 0.787 171 P CB 0.095 31.826 31.700 0.052 0.000 0.788 172 E N 0.685 121.029 120.200 0.241 0.000 2.106 172 E HA -0.121 4.230 4.350 0.002 0.000 0.192 172 E C 2.076 178.806 176.600 0.216 0.000 0.984 172 E CA 0.957 57.577 56.400 0.367 0.000 0.806 172 E CB -1.194 28.739 29.700 0.389 0.000 0.750 172 E HN 0.279 nan 8.360 nan 0.000 0.458 173 I N 1.192 121.825 120.570 0.106 0.000 2.202 173 I HA -0.245 3.926 4.170 0.002 0.000 0.242 173 I C 2.673 178.833 176.117 0.071 0.000 1.091 173 I CA 0.980 62.327 61.300 0.078 0.000 1.368 173 I CB -0.292 37.622 38.000 -0.144 0.000 1.058 173 I HN 0.002 nan 8.210 nan 0.000 0.410 174 L N 0.078 121.316 121.223 0.025 0.000 2.275 174 L HA -0.153 4.188 4.340 0.002 0.000 0.215 174 L C 2.099 179.008 176.870 0.064 0.000 1.119 174 L CA 1.013 55.862 54.840 0.015 0.000 0.790 174 L CB -0.265 41.768 42.059 -0.043 0.000 0.919 174 L HN 0.280 nan 8.230 nan 0.000 0.443 175 L N -0.651 120.638 121.223 0.110 0.000 2.592 175 L HA 0.187 4.528 4.340 0.002 0.000 0.227 175 L C 1.266 178.197 176.870 0.101 0.000 1.127 175 L CA 0.446 55.365 54.840 0.132 0.000 0.884 175 L CB -0.063 42.062 42.059 0.111 0.000 1.065 175 L HN 0.404 nan 8.230 nan 0.000 0.457 176 G N -0.606 108.252 108.800 0.097 0.000 2.132 176 G HA2 -0.290 3.671 3.960 0.002 0.000 0.228 176 G HA3 -0.290 3.671 3.960 0.002 0.000 0.228 176 G C 0.235 175.173 174.900 0.063 0.000 1.000 176 G CA -0.048 45.098 45.100 0.076 0.000 0.693 176 G HN 0.305 nan 8.290 nan 0.000 0.515 177 C N 2.106 121.474 119.300 0.113 0.000 2.651 177 C HA 0.494 4.955 4.460 0.002 0.000 0.410 177 C C 2.159 177.135 174.990 -0.022 0.000 1.372 177 C CA 0.291 59.363 59.018 0.091 0.000 1.707 177 C CB 0.078 27.937 27.740 0.198 0.000 2.501 177 C HN 0.582 nan 8.230 nan 0.000 0.598 178 K N 4.388 124.638 120.400 -0.249 0.000 2.167 178 K HA -0.068 4.253 4.320 0.002 0.000 0.203 178 K C -0.286 175.761 176.600 -0.922 0.000 1.052 178 K CA 1.348 57.272 56.287 -0.605 0.000 0.956 178 K CB -0.250 31.834 32.500 -0.693 0.000 0.735 178 K HN 0.769 nan 8.250 nan 0.000 0.451 179 Y N 1.992 122.125 120.300 -0.279 0.000 2.841 179 Y HA 0.256 4.806 4.550 0.001 0.000 0.329 179 Y C -0.573 175.254 175.900 -0.122 0.000 1.062 179 Y CA -1.651 56.305 58.100 -0.241 0.000 1.281 179 Y CB -0.126 38.276 38.460 -0.098 0.000 1.147 179 Y HN -0.110 nan 8.280 nan 0.000 0.521 180 Y N 0.378 120.760 120.300 0.137 0.000 2.359 180 Y HA 0.343 4.894 4.550 0.002 0.000 0.330 180 Y C 0.980 176.933 175.900 0.089 0.000 1.143 180 Y CA -1.136 57.023 58.100 0.099 0.000 1.318 180 Y CB 0.545 39.046 38.460 0.068 0.000 1.234 180 Y HN 0.478 nan 8.280 nan 0.000 0.522 181 S N -0.229 115.601 115.700 0.216 0.000 2.758 181 S HA 0.260 4.731 4.470 0.002 0.000 0.292 181 S C 1.177 175.802 174.600 0.042 0.000 1.131 181 S CA -0.104 58.158 58.200 0.105 0.000 0.997 181 S CB 1.036 64.281 63.200 0.075 0.000 1.111 181 S HN 0.769 nan 8.310 nan 0.000 0.552 182 T N -1.975 112.523 114.554 -0.093 0.000 3.007 182 T HA 0.030 4.381 4.350 0.002 0.000 0.270 182 T C 1.863 176.444 174.700 -0.199 0.000 1.107 182 T CA 0.951 62.837 62.100 -0.357 0.000 1.118 182 T CB -0.960 67.415 68.868 -0.821 0.000 0.889 182 T HN 0.927 nan 8.240 nan 0.000 0.506 183 A N 1.849 124.647 122.820 -0.037 0.000 2.076 183 A HA 0.073 4.394 4.320 0.002 0.000 0.220 183 A C 2.650 180.312 177.584 0.130 0.000 1.160 183 A CA 1.553 53.627 52.037 0.061 0.000 0.653 183 A CB -1.100 17.941 19.000 0.068 0.000 0.801 183 A HN 0.825 nan 8.150 nan 0.000 0.455 184 V N -1.739 118.237 119.914 0.104 0.000 2.343 184 V HA -0.231 3.890 4.120 0.002 0.000 0.247 184 V C 1.701 177.909 176.094 0.190 0.000 1.051 184 V CA 2.489 64.860 62.300 0.119 0.000 1.036 184 V CB -0.819 31.024 31.823 0.033 0.000 0.654 184 V HN 0.425 nan 8.190 nan 0.000 0.451 185 D N 0.456 120.968 120.400 0.187 0.000 2.183 185 D HA -0.028 4.613 4.640 0.002 0.000 0.203 185 D C 2.235 178.676 176.300 0.235 0.000 0.969 185 D CA 1.323 55.455 54.000 0.221 0.000 0.842 185 D CB -0.113 40.892 40.800 0.341 0.000 0.957 185 D HN 0.421 nan 8.370 nan 0.000 0.484 186 I N 0.520 121.241 120.570 0.252 0.000 2.252 186 I HA -0.209 3.962 4.170 0.002 0.000 0.245 186 I C 2.340 178.585 176.117 0.213 0.000 1.102 186 I CA 0.709 62.136 61.300 0.212 0.000 1.385 186 I CB -0.926 37.187 38.000 0.189 0.000 1.064 186 I HN 0.263 nan 8.210 nan 0.000 0.414 187 W N 2.275 123.632 121.300 0.095 0.000 2.332 187 W HA -0.254 4.407 4.660 0.002 0.000 0.321 187 W C 2.626 179.231 176.519 0.144 0.000 1.219 187 W CA 2.113 59.521 57.345 0.106 0.000 1.277 187 W CB -0.533 28.982 29.460 0.091 0.000 1.161 187 W HN 0.100 nan 8.180 nan 0.000 0.476 188 S N 1.425 117.362 115.700 0.395 0.000 2.365 188 S HA -0.270 4.201 4.470 0.002 0.000 0.225 188 S C 1.717 176.400 174.600 0.139 0.000 1.039 188 S CA 1.775 60.158 58.200 0.305 0.000 1.033 188 S CB -1.081 62.259 63.200 0.232 0.000 0.887 188 S HN 0.268 nan 8.310 nan 0.000 0.447 189 L N 2.210 123.488 121.223 0.093 0.000 2.046 189 L HA 0.007 4.348 4.340 0.002 0.000 0.208 189 L C 2.330 179.257 176.870 0.094 0.000 1.077 189 L CA 2.051 56.929 54.840 0.062 0.000 0.747 189 L CB -1.517 40.580 42.059 0.063 0.000 0.896 189 L HN 0.317 nan 8.230 nan 0.000 0.432 190 G N -1.372 107.464 108.800 0.060 0.000 2.440 190 G HA2 -0.293 3.668 3.960 0.002 0.000 0.218 190 G HA3 -0.293 3.668 3.960 0.002 0.000 0.218 190 G C 1.644 176.524 174.900 -0.033 0.000 1.154 190 G CA 1.071 46.195 45.100 0.040 0.000 0.767 190 G HN 0.534 nan 8.290 nan 0.000 0.552 191 C N 0.247 119.494 119.300 -0.089 0.000 2.429 191 C HA 0.050 4.511 4.460 0.002 0.000 0.277 191 C C 2.858 177.911 174.990 0.104 0.000 1.262 191 C CA 0.531 59.524 59.018 -0.042 0.000 1.733 191 C CB -0.942 26.881 27.740 0.138 0.000 2.010 191 C HN 0.481 nan 8.230 nan 0.000 0.483 192 I N -0.019 120.645 120.570 0.157 0.000 2.315 192 I HA -0.161 4.010 4.170 0.002 0.000 0.248 192 I C 2.399 178.616 176.117 0.167 0.000 1.117 192 I CA 1.245 62.620 61.300 0.125 0.000 1.404 192 I CB -0.556 37.430 38.000 -0.023 0.000 1.071 192 I HN 0.237 nan 8.210 nan 0.000 0.419 193 F N 2.378 122.326 119.950 -0.003 0.000 2.069 193 F HA -0.269 4.259 4.527 0.002 0.000 0.298 193 F C 2.461 178.238 175.800 -0.039 0.000 1.113 193 F CA 1.419 59.417 58.000 -0.002 0.000 1.214 193 F CB -0.920 38.064 39.000 -0.027 0.000 0.978 193 F HN 0.038 nan 8.300 nan 0.000 0.474 194 A N -0.041 122.667 122.820 -0.187 0.000 1.883 194 A HA -0.256 4.065 4.320 0.002 0.000 0.217 194 A C 2.302 179.771 177.584 -0.192 0.000 1.186 194 A CA 1.807 53.638 52.037 -0.344 0.000 0.624 194 A CB -1.154 17.608 19.000 -0.395 0.000 0.822 194 A HN 0.579 nan 8.150 nan 0.000 0.444 195 E N -0.775 119.376 120.200 -0.081 0.000 2.085 195 E HA -0.203 4.148 4.350 0.002 0.000 0.194 195 E C 2.090 178.702 176.600 0.020 0.000 0.994 195 E CA 1.401 57.792 56.400 -0.016 0.000 0.801 195 E CB -0.187 29.569 29.700 0.093 0.000 0.743 195 E HN 0.661 nan 8.360 nan 0.000 0.453 196 M N -0.128 119.517 119.600 0.075 0.000 2.086 196 M HA -0.174 4.307 4.480 0.002 0.000 0.261 196 M C 2.334 178.672 176.300 0.064 0.000 1.067 196 M CA 1.141 56.509 55.300 0.114 0.000 1.116 196 M CB -0.091 32.637 32.600 0.214 0.000 1.348 196 M HN 0.103 nan 8.290 nan 0.000 0.407 197 V N -0.354 119.572 119.914 0.020 0.000 2.307 197 V HA -0.227 3.894 4.120 0.002 0.000 0.245 197 V C 2.261 178.318 176.094 -0.061 0.000 1.045 197 V CA 2.201 64.483 62.300 -0.030 0.000 1.024 197 V CB -0.997 30.747 31.823 -0.131 0.000 0.651 197 V HN 0.482 nan 8.190 nan 0.000 0.449 198 T N -0.948 113.548 114.554 -0.096 0.000 2.942 198 T HA -0.011 4.340 4.350 0.002 0.000 0.265 198 T C 1.054 175.710 174.700 -0.072 0.000 1.062 198 T CA 0.767 62.805 62.100 -0.105 0.000 1.139 198 T CB -0.110 68.663 68.868 -0.159 0.000 0.883 198 T HN 0.519 nan 8.240 nan 0.000 0.468 199 R N -0.070 120.401 120.500 -0.047 0.000 3.872 199 R HA -0.107 4.234 4.340 0.002 0.000 0.341 199 R C 0.118 176.398 176.300 -0.035 0.000 1.172 199 R CA 0.458 56.540 56.100 -0.029 0.000 0.901 199 R CB -1.705 28.577 30.300 -0.031 0.000 1.422 199 R HN 0.308 nan 8.270 nan 0.000 0.523 200 R N 0.054 120.520 120.500 -0.057 0.000 2.604 200 R HA 0.577 4.918 4.340 0.002 0.000 0.270 200 R C -0.977 175.253 176.300 -0.117 0.000 1.052 200 R CA 0.041 56.090 56.100 -0.084 0.000 0.902 200 R CB 1.715 31.944 30.300 -0.119 0.000 1.233 200 R HN 0.166 nan 8.270 nan 0.000 0.455 201 A N 3.733 126.469 122.820 -0.140 0.000 2.531 201 A HA 0.076 4.397 4.320 0.002 0.000 0.236 201 A C 1.072 178.443 177.584 -0.354 0.000 1.062 201 A CA -0.107 51.806 52.037 -0.207 0.000 0.760 201 A CB 0.278 19.017 19.000 -0.436 0.000 0.995 201 A HN 0.860 nan 8.150 nan 0.000 0.501 202 L N 0.644 121.616 121.223 -0.418 0.000 1.993 202 L HA 0.035 4.376 4.340 0.002 0.000 0.206 202 L C 0.071 176.461 176.870 -0.799 0.000 1.074 202 L CA 1.359 55.767 54.840 -0.720 0.000 0.746 202 L CB -0.154 41.316 42.059 -0.981 0.000 0.896 202 L HN 0.752 nan 8.230 nan 0.000 0.435 203 F N 0.492 120.259 119.950 -0.304 0.000 2.449 203 F HA 0.316 4.844 4.527 0.002 0.000 0.344 203 F C -2.012 173.447 175.800 -0.569 0.000 1.180 203 F CA -2.824 54.984 58.000 -0.320 0.000 1.209 203 F CB 0.049 38.960 39.000 -0.149 0.000 1.440 203 F HN -0.015 nan 8.300 nan 0.000 0.526 204 P HA 0.138 nan 4.420 nan 0.000 0.220 204 P C 0.640 177.483 177.300 -0.761 0.000 1.806 204 P CA 0.185 62.331 63.100 -1.590 0.000 0.976 204 P CB 0.260 30.964 31.700 -1.660 0.000 1.952 205 G N 1.891 110.497 108.800 -0.322 0.000 2.491 205 G HA2 0.139 4.100 3.960 0.002 0.000 0.242 205 G HA3 0.139 4.100 3.960 0.002 0.000 0.242 205 G C 0.423 175.412 174.900 0.149 0.000 1.266 205 G CA -0.336 44.739 45.100 -0.042 0.000 0.844 205 G HN 0.312 nan 8.290 nan 0.000 0.571 206 D N -1.730 118.718 120.400 0.080 0.000 2.501 206 D HA 0.178 4.819 4.640 0.002 0.000 0.224 206 D C 0.538 176.861 176.300 0.038 0.000 1.202 206 D CA 0.155 54.215 54.000 0.099 0.000 0.829 206 D CB 0.130 40.979 40.800 0.082 0.000 1.023 206 D HN 0.499 nan 8.370 nan 0.000 0.499 207 S N -1.787 113.916 115.700 0.005 0.000 2.595 207 S HA 0.267 4.738 4.470 0.002 0.000 0.270 207 S C 0.430 174.991 174.600 -0.066 0.000 1.145 207 S CA -0.833 57.348 58.200 -0.032 0.000 0.825 207 S CB 1.432 64.600 63.200 -0.053 0.000 1.107 207 S HN -0.129 nan 8.310 nan 0.000 0.461 208 E N 0.038 120.191 120.200 -0.078 0.000 2.051 208 E HA -0.120 4.231 4.350 0.002 0.000 0.192 208 E C 1.563 178.042 176.600 -0.203 0.000 0.991 208 E CA 1.449 57.787 56.400 -0.104 0.000 0.799 208 E CB -0.252 29.404 29.700 -0.073 0.000 0.748 208 E HN 0.565 nan 8.360 nan 0.000 0.449 209 I N 1.623 122.034 120.570 -0.265 0.000 2.315 209 I HA -0.231 3.940 4.170 0.002 0.000 0.248 209 I C 1.906 177.667 176.117 -0.592 0.000 1.117 209 I CA 1.483 62.474 61.300 -0.516 0.000 1.404 209 I CB -0.109 37.575 38.000 -0.527 0.000 1.071 209 I HN -0.002 nan 8.210 nan 0.000 0.419 210 D N -0.697 119.515 120.400 -0.314 0.000 2.117 210 D HA -0.267 4.374 4.640 0.002 0.000 0.197 210 D C 2.150 178.334 176.300 -0.193 0.000 0.987 210 D CA 1.180 55.062 54.000 -0.197 0.000 0.829 210 D CB -0.047 40.695 40.800 -0.096 0.000 0.961 210 D HN 0.304 nan 8.370 nan 0.000 0.460 211 Q N -0.291 119.399 119.800 -0.183 0.000 2.050 211 Q HA -0.084 4.257 4.340 0.002 0.000 0.202 211 Q C 2.036 177.867 176.000 -0.281 0.000 0.980 211 Q CA 1.137 56.845 55.803 -0.158 0.000 0.840 211 Q CB -0.619 28.070 28.738 -0.082 0.000 0.898 211 Q HN 0.388 nan 8.270 nan 0.000 0.424 212 L N -0.629 120.359 121.223 -0.392 0.000 2.046 212 L HA -0.094 4.247 4.340 0.002 0.000 0.208 212 L C 1.818 178.176 176.870 -0.855 0.000 1.077 212 L CA 1.621 56.076 54.840 -0.642 0.000 0.747 212 L CB -0.549 41.118 42.059 -0.654 0.000 0.896 212 L HN 0.252 nan 8.230 nan 0.000 0.432 213 F N -0.232 119.303 119.950 -0.691 0.000 2.325 213 F HA -0.021 4.507 4.527 0.002 0.000 0.299 213 F C 2.593 178.030 175.800 -0.604 0.000 1.090 213 F CA 0.736 58.389 58.000 -0.577 0.000 1.392 213 F CB -0.906 37.953 39.000 -0.235 0.000 1.053 213 F HN 0.123 nan 8.300 nan 0.000 0.521 214 R N 0.050 120.386 120.500 -0.273 0.000 2.073 214 R HA -0.068 4.273 4.340 0.002 0.000 0.229 214 R C 2.264 178.381 176.300 -0.304 0.000 1.120 214 R CA 1.107 57.065 56.100 -0.236 0.000 0.967 214 R CB -0.388 29.843 30.300 -0.115 0.000 0.862 214 R HN 0.238 nan 8.270 nan 0.000 0.436 215 I N 0.231 120.480 120.570 -0.534 0.000 2.179 215 I HA -0.293 3.878 4.170 0.002 0.000 0.242 215 I C 1.831 177.956 176.117 0.014 0.000 1.088 215 I CA 1.238 62.139 61.300 -0.665 0.000 1.357 215 I CB -0.279 37.480 38.000 -0.401 0.000 1.051 215 I HN 0.052 nan 8.210 nan 0.000 0.409 216 F N 1.209 121.117 119.950 -0.071 0.000 2.134 216 F HA -0.134 4.393 4.527 0.002 0.000 0.299 216 F C 2.676 178.410 175.800 -0.111 0.000 1.097 216 F CA 1.199 59.234 58.000 0.059 0.000 1.264 216 F CB -1.273 37.824 39.000 0.161 0.000 1.001 216 F HN 0.005 nan 8.300 nan 0.000 0.479 217 R N -0.636 119.655 120.500 -0.347 0.000 2.120 217 R HA -0.109 4.232 4.340 0.002 0.000 0.234 217 R C 1.997 178.223 176.300 -0.123 0.000 1.123 217 R CA 1.858 57.636 56.100 -0.537 0.000 0.975 217 R CB -0.491 29.391 30.300 -0.695 0.000 0.866 217 R HN 0.247 nan 8.270 nan 0.000 0.446 218 T N 0.302 114.860 114.554 0.005 0.000 2.904 218 T HA 0.043 4.394 4.350 0.002 0.000 0.243 218 T C 1.261 176.049 174.700 0.147 0.000 1.024 218 T CA 0.409 62.560 62.100 0.085 0.000 1.158 218 T CB 0.076 69.069 68.868 0.208 0.000 0.867 218 T HN -0.023 nan 8.240 nan 0.000 0.429 219 L N 0.970 122.328 121.223 0.226 0.000 2.558 219 L HA 0.379 4.720 4.340 0.002 0.000 0.225 219 L C 1.371 178.476 176.870 0.392 0.000 1.128 219 L CA 0.532 55.552 54.840 0.300 0.000 0.868 219 L CB -1.675 40.523 42.059 0.231 0.000 1.006 219 L HN 0.547 nan 8.230 nan 0.000 0.454 220 G N -0.555 108.448 108.800 0.339 0.000 2.692 220 G HA2 -0.195 3.766 3.960 0.002 0.000 0.686 220 G HA3 -0.195 3.766 3.960 0.002 0.000 0.686 220 G C -0.132 174.891 174.900 0.205 0.000 1.243 220 G CA -0.566 44.704 45.100 0.282 0.000 0.782 220 G HN 0.014 nan 8.290 nan 0.000 0.625 221 T N 4.569 119.143 114.554 0.033 0.000 2.834 221 T HA 0.507 4.858 4.350 0.002 0.000 0.298 221 T C -1.322 173.148 174.700 -0.384 0.000 0.966 221 T CA 0.071 61.932 62.100 -0.399 0.000 1.141 221 T CB 1.217 69.920 68.868 -0.275 0.000 0.905 221 T HN 0.655 nan 8.240 nan 0.000 0.535 222 P HA 0.346 nan 4.420 nan 0.000 0.274 222 P C -0.951 176.220 177.300 -0.214 0.000 1.231 222 P CA -0.426 62.398 63.100 -0.459 0.000 0.790 222 P CB 0.858 32.133 31.700 -0.709 0.000 0.951 223 D N -0.453 119.883 120.400 -0.106 0.000 2.781 223 D HA 0.184 4.825 4.640 0.002 0.000 0.295 223 D C 0.763 177.028 176.300 -0.059 0.000 1.143 223 D CA -0.572 53.377 54.000 -0.085 0.000 1.076 223 D CB 0.105 40.877 40.800 -0.046 0.000 1.444 223 D HN 0.115 nan 8.370 nan 0.000 0.567 224 E N -0.466 119.693 120.200 -0.068 0.000 2.338 224 E HA -0.027 4.324 4.350 0.002 0.000 0.197 224 E C 1.935 178.542 176.600 0.012 0.000 1.007 224 E CA 0.414 56.791 56.400 -0.040 0.000 0.849 224 E CB -0.073 29.592 29.700 -0.058 0.000 0.774 224 E HN 0.329 nan 8.360 nan 0.000 0.506 225 V N 1.266 121.190 119.914 0.015 0.000 2.221 225 V HA -0.227 3.894 4.120 0.002 0.000 0.242 225 V C 2.675 178.801 176.094 0.053 0.000 1.041 225 V CA 1.942 64.259 62.300 0.028 0.000 0.995 225 V CB -0.915 30.921 31.823 0.022 0.000 0.635 225 V HN 0.221 nan 8.190 nan 0.000 0.448 226 V N -3.836 116.123 119.914 0.074 0.000 2.453 226 V HA -0.085 4.036 4.120 0.002 0.000 0.247 226 V C 0.988 177.190 176.094 0.179 0.000 1.048 226 V CA 1.121 63.487 62.300 0.109 0.000 1.049 226 V CB -0.366 31.546 31.823 0.147 0.000 0.672 226 V HN 0.590 nan 8.190 nan 0.000 0.457 227 W N 3.854 125.140 121.300 -0.023 0.000 2.485 227 W HA 0.587 5.248 4.660 0.001 0.000 0.297 227 W C -3.107 173.386 176.519 -0.044 0.000 0.999 227 W CA -3.481 53.856 57.345 -0.014 0.000 1.512 227 W CB 1.048 30.486 29.460 -0.036 0.000 1.322 227 W HN 0.166 nan 8.180 nan 0.000 0.419 228 P HA 0.237 nan 4.420 nan 0.000 0.270 228 P C 0.828 178.196 177.300 0.113 0.000 1.242 228 P CA 1.161 64.343 63.100 0.137 0.000 0.768 228 P CB 0.932 32.695 31.700 0.105 0.000 0.820 229 G N 2.229 110.992 108.800 -0.061 0.000 2.201 229 G HA2 -0.292 3.669 3.960 0.002 0.000 0.212 229 G HA3 -0.292 3.669 3.960 0.002 0.000 0.212 229 G C 0.808 175.480 174.900 -0.380 0.000 0.994 229 G CA 0.057 45.070 45.100 -0.146 0.000 0.644 229 G HN 0.451 nan 8.290 nan 0.000 0.508 230 V N 1.931 121.458 119.914 -0.646 0.000 2.332 230 V HA -0.152 3.969 4.120 0.002 0.000 0.248 230 V C 3.131 178.689 176.094 -0.893 0.000 1.055 230 V CA 4.133 65.852 62.300 -0.969 0.000 1.038 230 V CB -0.562 30.612 31.823 -1.082 0.000 0.651 230 V HN 1.115 nan 8.190 nan 0.000 0.450 231 T N -3.473 110.548 114.554 -0.888 0.000 2.962 231 T HA -0.105 4.246 4.350 0.002 0.000 0.270 231 T C 1.743 176.155 174.700 -0.480 0.000 1.088 231 T CA 1.677 63.127 62.100 -1.084 0.000 1.127 231 T CB -0.332 68.152 68.868 -0.640 0.000 0.883 231 T HN 0.441 nan 8.240 nan 0.000 0.493 232 S N 0.554 116.063 115.700 -0.318 0.000 2.548 232 S HA 0.391 4.862 4.470 0.002 0.000 0.215 232 S C 0.771 175.306 174.600 -0.108 0.000 0.976 232 S CA -0.244 57.864 58.200 -0.154 0.000 0.908 232 S CB -0.374 62.755 63.200 -0.118 0.000 0.781 232 S HN 0.525 nan 8.310 nan 0.000 0.519 233 M N 1.879 121.388 119.600 -0.152 0.000 2.252 233 M HA 0.089 4.570 4.480 0.002 0.000 0.333 233 M C -1.506 174.800 176.300 0.010 0.000 1.111 233 M CA -1.422 53.831 55.300 -0.079 0.000 1.140 233 M CB -0.042 32.471 32.600 -0.146 0.000 1.538 233 M HN -0.097 nan 8.290 nan 0.000 0.448 234 P HA -0.173 nan 4.420 nan 0.000 0.215 234 P C 0.190 177.514 177.300 0.039 0.000 1.157 234 P CA 1.456 64.570 63.100 0.022 0.000 0.874 234 P CB 0.138 31.845 31.700 0.012 0.000 0.790 235 D N -3.068 117.374 120.400 0.071 0.000 2.342 235 D HA 0.022 4.663 4.640 0.002 0.000 0.221 235 D C 0.179 176.552 176.300 0.122 0.000 1.101 235 D CA -0.186 53.863 54.000 0.082 0.000 0.837 235 D CB -0.536 40.318 40.800 0.091 0.000 0.938 235 D HN 0.239 nan 8.370 nan 0.000 0.508 236 Y N 2.385 122.684 120.300 -0.001 0.000 2.359 236 Y HA 0.148 4.699 4.550 0.002 0.000 0.330 236 Y C -0.087 175.598 175.900 -0.358 0.000 1.143 236 Y CA -0.161 57.903 58.100 -0.061 0.000 1.318 236 Y CB 0.522 38.950 38.460 -0.054 0.000 1.234 236 Y HN -0.354 nan 8.280 nan 0.000 0.522 237 K N 7.665 127.029 120.400 -1.727 0.000 2.413 237 K HA 0.273 4.594 4.320 0.002 0.000 0.257 237 K C -2.464 173.287 176.600 -1.414 0.000 0.946 237 K CA -2.006 53.503 56.287 -1.298 0.000 0.823 237 K CB 1.627 33.527 32.500 -1.000 0.000 1.109 237 K HN 0.403 nan 8.250 nan 0.000 0.427 238 P HA -0.133 nan 4.420 nan 0.000 0.228 238 P C 0.820 177.966 177.300 -0.256 0.000 1.151 238 P CA 0.976 63.884 63.100 -0.320 0.000 0.770 238 P CB 0.200 31.848 31.700 -0.086 0.000 0.786 239 S N -2.431 113.086 115.700 -0.304 0.000 2.650 239 S HA 0.052 4.523 4.470 0.002 0.000 0.219 239 S C 0.491 175.062 174.600 -0.048 0.000 0.960 239 S CA -0.355 57.752 58.200 -0.155 0.000 0.925 239 S CB -1.052 62.076 63.200 -0.121 0.000 0.775 239 S HN -0.157 nan 8.310 nan 0.000 0.525 240 F N 3.722 123.592 119.950 -0.134 0.000 2.538 240 F HA 0.405 4.933 4.527 0.001 0.000 0.371 240 F C -2.012 173.637 175.800 -0.252 0.000 1.087 240 F CA -2.867 55.084 58.000 -0.082 0.000 1.250 240 F CB -0.554 38.455 39.000 0.014 0.000 1.110 240 F HN 0.071 nan 8.300 nan 0.000 0.570 241 P HA 0.068 nan 4.420 nan 0.000 0.269 241 P C -0.978 175.904 177.300 -0.696 0.000 1.209 241 P CA -0.177 62.486 63.100 -0.729 0.000 0.776 241 P CB 0.394 31.241 31.700 -1.422 0.000 0.876 242 K N 2.601 122.676 120.400 -0.543 0.000 2.296 242 K HA 0.215 4.536 4.320 0.002 0.000 0.257 242 K C -0.518 175.922 176.600 -0.267 0.000 1.088 242 K CA -0.314 55.793 56.287 -0.300 0.000 0.980 242 K CB 0.528 32.931 32.500 -0.163 0.000 1.430 242 K HN 0.471 nan 8.250 nan 0.000 0.441 243 W N 1.404 122.676 121.300 -0.046 0.000 2.381 243 W HA 0.389 5.050 4.660 0.002 0.000 0.329 243 W C 0.455 176.979 176.519 0.009 0.000 1.157 243 W CA -1.034 56.306 57.345 -0.009 0.000 1.240 243 W CB 1.128 30.602 29.460 0.022 0.000 1.199 243 W HN 0.433 nan 8.180 nan 0.000 0.579 244 A N 3.218 126.191 122.820 0.256 0.000 2.302 244 A HA 0.468 4.789 4.320 0.002 0.000 0.285 244 A C 0.161 177.855 177.584 0.183 0.000 1.105 244 A CA -0.695 51.444 52.037 0.170 0.000 0.816 244 A CB 0.493 19.566 19.000 0.122 0.000 1.067 244 A HN 0.680 nan 8.150 nan 0.000 0.489 245 R N 1.089 121.688 120.500 0.164 0.000 2.442 245 R HA 0.136 4.477 4.340 0.002 0.000 0.291 245 R C -0.496 175.888 176.300 0.139 0.000 1.069 245 R CA -0.216 55.989 56.100 0.175 0.000 1.022 245 R CB 0.327 30.741 30.300 0.191 0.000 0.976 245 R HN 0.727 nan 8.270 nan 0.000 0.443 246 Q N 2.485 122.357 119.800 0.120 0.000 2.306 246 Q HA -0.006 4.335 4.340 0.002 0.000 0.241 246 Q C 0.344 176.407 176.000 0.105 0.000 0.948 246 Q CA -0.084 55.764 55.803 0.077 0.000 0.886 246 Q CB 1.159 29.909 28.738 0.019 0.000 1.227 246 Q HN 0.742 nan 8.270 nan 0.000 0.457 247 D N 0.415 120.868 120.400 0.088 0.000 2.330 247 D HA -0.195 4.446 4.640 0.002 0.000 0.228 247 D C 0.278 176.735 176.300 0.262 0.000 1.136 247 D CA 1.921 55.999 54.000 0.130 0.000 0.983 247 D CB 0.215 41.062 40.800 0.079 0.000 1.403 247 D HN 0.541 nan 8.370 nan 0.000 0.524 248 F N -2.653 117.279 119.950 -0.030 0.000 1.974 248 F HA -0.193 4.335 4.527 0.002 0.000 0.439 248 F C 1.989 177.740 175.800 -0.081 0.000 0.875 248 F CA 0.772 58.734 58.000 -0.063 0.000 1.465 248 F CB -0.947 38.015 39.000 -0.063 0.000 2.215 248 F HN 0.063 nan 8.300 nan 0.000 0.335 249 S N 0.108 115.863 115.700 0.093 0.000 2.453 249 S HA -0.117 4.354 4.470 0.002 0.000 0.231 249 S C 1.746 176.325 174.600 -0.035 0.000 1.005 249 S CA 1.372 59.586 58.200 0.024 0.000 0.949 249 S CB -0.152 63.065 63.200 0.028 0.000 0.774 249 S HN 0.473 nan 8.310 nan 0.000 0.510 250 K N 0.774 121.142 120.400 -0.053 0.000 2.262 250 K HA 0.149 4.470 4.320 0.002 0.000 0.200 250 K C 1.772 178.280 176.600 -0.152 0.000 1.049 250 K CA 0.618 56.855 56.287 -0.083 0.000 0.979 250 K CB -0.034 32.429 32.500 -0.060 0.000 0.773 250 K HN 0.290 nan 8.250 nan 0.000 0.474 251 V N 0.978 120.749 119.914 -0.237 0.000 2.283 251 V HA -0.139 3.982 4.120 0.002 0.000 0.243 251 V C 1.354 177.242 176.094 -0.343 0.000 1.039 251 V CA 1.545 63.617 62.300 -0.381 0.000 1.016 251 V CB 0.364 31.748 31.823 -0.731 0.000 0.650 251 V HN 0.296 nan 8.190 nan 0.000 0.449 252 V N -1.626 118.114 119.914 -0.291 0.000 2.572 252 V HA 0.467 4.588 4.120 0.002 0.000 0.274 252 V C -2.612 173.388 176.094 -0.158 0.000 1.075 252 V CA -1.835 60.315 62.300 -0.249 0.000 1.237 252 V CB 0.117 31.745 31.823 -0.324 0.000 1.517 252 V HN 0.314 nan 8.190 nan 0.000 0.616 253 P HA 0.432 nan 4.420 nan 0.000 0.278 253 P C -2.318 174.938 177.300 -0.073 0.000 1.238 253 P CA -1.317 61.736 63.100 -0.079 0.000 0.794 253 P CB 1.130 32.791 31.700 -0.065 0.000 0.955 254 P HA 0.226 nan 4.420 nan 0.000 0.254 254 P C 0.009 177.297 177.300 -0.019 0.000 1.620 254 P CA -0.580 62.502 63.100 -0.029 0.000 1.050 254 P CB -0.020 31.669 31.700 -0.018 0.000 1.539 255 L N 2.233 123.432 121.223 -0.039 0.000 2.578 255 L HA 0.036 4.377 4.340 0.002 0.000 0.279 255 L C 0.423 177.288 176.870 -0.008 0.000 1.227 255 L CA 0.100 54.923 54.840 -0.030 0.000 0.900 255 L CB -0.294 41.695 42.059 -0.117 0.000 1.144 255 L HN 0.064 nan 8.230 nan 0.000 0.496 256 D N 2.135 122.559 120.400 0.041 0.000 2.352 256 D HA -0.048 4.593 4.640 0.002 0.000 0.238 256 D C 0.801 177.118 176.300 0.029 0.000 1.286 256 D CA 0.036 54.068 54.000 0.052 0.000 0.923 256 D CB 0.434 41.292 40.800 0.098 0.000 1.146 256 D HN 0.653 nan 8.370 nan 0.000 0.471 257 E N -0.610 119.612 120.200 0.037 0.000 2.106 257 E HA -0.175 4.176 4.350 0.002 0.000 0.192 257 E C 1.177 177.795 176.600 0.031 0.000 0.984 257 E CA 1.324 57.737 56.400 0.022 0.000 0.806 257 E CB -0.294 29.421 29.700 0.025 0.000 0.750 257 E HN 0.466 nan 8.360 nan 0.000 0.458 258 D N -0.819 119.642 120.400 0.101 0.000 2.144 258 D HA -0.096 4.545 4.640 0.002 0.000 0.199 258 D C 1.790 178.041 176.300 -0.081 0.000 0.984 258 D CA 1.430 55.546 54.000 0.193 0.000 0.834 258 D CB -0.503 40.506 40.800 0.348 0.000 0.955 258 D HN 0.373 nan 8.370 nan 0.000 0.465 259 G N 0.515 109.162 108.800 -0.255 0.000 2.402 259 G HA2 -0.234 3.727 3.960 0.002 0.000 0.216 259 G HA3 -0.234 3.727 3.960 0.002 0.000 0.216 259 G C 1.774 176.448 174.900 -0.376 0.000 1.162 259 G CA 0.158 44.838 45.100 -0.699 0.000 0.777 259 G HN 0.195 nan 8.290 nan 0.000 0.539 260 R N 0.177 120.556 120.500 -0.202 0.000 2.092 260 R HA -0.025 4.316 4.340 0.002 0.000 0.231 260 R C 2.912 179.067 176.300 -0.243 0.000 1.119 260 R CA 1.302 57.324 56.100 -0.130 0.000 0.970 260 R CB -0.322 29.959 30.300 -0.032 0.000 0.864 260 R HN 0.416 nan 8.270 nan 0.000 0.440 261 S N 0.892 116.481 115.700 -0.185 0.000 2.345 261 S HA -0.131 4.340 4.470 0.002 0.000 0.220 261 S C 1.914 176.397 174.600 -0.194 0.000 1.031 261 S CA 1.109 59.229 58.200 -0.132 0.000 0.996 261 S CB -0.186 63.060 63.200 0.076 0.000 0.882 261 S HN 0.245 nan 8.310 nan 0.000 0.445 262 L N 1.434 122.413 121.223 -0.406 0.000 2.017 262 L HA 0.053 4.394 4.340 0.002 0.000 0.208 262 L C 2.212 178.950 176.870 -0.219 0.000 1.073 262 L CA 1.836 56.361 54.840 -0.525 0.000 0.745 262 L CB -0.981 40.517 42.059 -0.935 0.000 0.894 262 L HN 0.452 nan 8.230 nan 0.000 0.432 263 L N -0.900 120.256 121.223 -0.111 0.000 2.042 263 L HA -0.203 4.138 4.340 0.002 0.000 0.210 263 L C 2.694 179.501 176.870 -0.106 0.000 1.076 263 L CA 2.163 56.995 54.840 -0.014 0.000 0.749 263 L CB -1.090 40.921 42.059 -0.079 0.000 0.893 263 L HN 0.473 nan 8.230 nan 0.000 0.432 264 S N -1.183 114.320 115.700 -0.329 0.000 2.370 264 S HA -0.257 4.214 4.470 0.002 0.000 0.226 264 S C 1.931 176.171 174.600 -0.600 0.000 1.033 264 S CA 1.705 59.571 58.200 -0.556 0.000 1.011 264 S CB -0.200 62.532 63.200 -0.780 0.000 0.852 264 S HN 0.692 nan 8.310 nan 0.000 0.457 265 Q N -0.450 119.038 119.800 -0.520 0.000 2.297 265 Q HA 0.108 4.449 4.340 0.002 0.000 0.204 265 Q C 2.092 177.893 176.000 -0.330 0.000 0.962 265 Q CA 1.020 56.471 55.803 -0.587 0.000 0.879 265 Q CB -0.093 28.524 28.738 -0.201 0.000 0.947 265 Q HN 0.588 nan 8.270 nan 0.000 0.462 266 M N -0.287 119.202 119.600 -0.185 0.000 2.388 266 M HA -0.008 4.473 4.480 0.002 0.000 0.265 266 M C 1.096 177.358 176.300 -0.062 0.000 1.088 266 M CA 0.917 56.183 55.300 -0.057 0.000 1.134 266 M CB 0.420 33.014 32.600 -0.009 0.000 1.384 266 M HN 0.120 nan 8.290 nan 0.000 0.447 267 L N -0.888 120.244 121.223 -0.152 0.000 2.791 267 L HA 0.184 4.525 4.340 0.002 0.000 0.239 267 L C -0.006 176.911 176.870 0.078 0.000 1.203 267 L CA -0.326 54.405 54.840 -0.182 0.000 1.002 267 L CB -0.689 41.194 42.059 -0.292 0.000 1.295 267 L HN 0.232 nan 8.230 nan 0.000 0.504 268 H N -1.541 117.574 119.070 0.074 0.000 2.815 268 H HA -0.032 4.525 4.556 0.002 0.000 0.350 268 H C 0.446 175.787 175.328 0.022 0.000 1.080 268 H CA -0.348 55.725 56.048 0.042 0.000 1.433 268 H CB 1.166 30.942 29.762 0.023 0.000 1.432 268 H HN 0.021 nan 8.280 nan 0.000 0.592 269 Y N 0.714 121.070 120.300 0.094 0.000 2.114 269 Y HA -0.202 4.349 4.550 0.001 0.000 0.284 269 Y C 1.410 176.708 175.900 -1.004 0.000 1.143 269 Y CA 1.354 59.271 58.100 -0.305 0.000 1.135 269 Y CB -0.071 38.328 38.460 -0.101 0.000 0.980 269 Y HN 0.641 nan 8.280 nan 0.000 0.499 270 D N 0.596 120.610 120.400 -0.644 0.000 2.382 270 D HA 0.013 4.654 4.640 0.002 0.000 0.259 270 D C -1.921 174.176 176.300 -0.339 0.000 1.224 270 D CA -1.797 51.748 54.000 -0.758 0.000 0.894 270 D CB 1.187 41.798 40.800 -0.315 0.000 1.127 270 D HN 0.036 nan 8.370 nan 0.000 0.487 271 P HA -0.131 nan 4.420 nan 0.000 0.217 271 P C 0.973 178.275 177.300 0.003 0.000 1.148 271 P CA 1.064 64.128 63.100 -0.059 0.000 0.828 271 P CB 0.177 31.889 31.700 0.020 0.000 0.783 272 N N -0.449 118.254 118.700 0.005 0.000 2.289 272 N HA -0.141 4.600 4.740 0.002 0.000 0.184 272 N C 1.676 177.207 175.510 0.035 0.000 1.016 272 N CA 0.733 53.801 53.050 0.030 0.000 0.872 272 N CB -0.047 38.463 38.487 0.039 0.000 0.973 272 N HN 0.238 nan 8.380 nan 0.000 0.433 273 K N 1.524 121.940 120.400 0.027 0.000 2.352 273 K HA 0.042 4.363 4.320 0.002 0.000 0.194 273 K C 0.579 177.284 176.600 0.174 0.000 1.038 273 K CA -0.119 56.206 56.287 0.064 0.000 1.023 273 K CB 0.217 32.706 32.500 -0.018 0.000 0.840 273 K HN -0.040 nan 8.250 nan 0.000 0.519 274 R N 2.075 122.666 120.500 0.152 0.000 2.484 274 R HA 0.087 4.428 4.340 0.002 0.000 0.293 274 R C 0.065 176.438 176.300 0.122 0.000 1.023 274 R CA -0.139 56.059 56.100 0.163 0.000 1.037 274 R CB 0.185 30.567 30.300 0.138 0.000 0.951 274 R HN 0.266 nan 8.270 nan 0.000 0.418 275 I N 3.655 124.286 120.570 0.102 0.000 2.880 275 I HA -0.147 4.024 4.170 0.002 0.000 0.296 275 I C 0.450 176.630 176.117 0.104 0.000 1.220 275 I CA 0.717 62.075 61.300 0.097 0.000 1.435 275 I CB 0.639 38.689 38.000 0.084 0.000 1.339 275 I HN 0.808 nan 8.210 nan 0.000 0.583 276 S N 5.765 121.527 115.700 0.104 0.000 2.632 276 S HA 0.415 4.886 4.470 0.002 0.000 0.267 276 S C 1.016 175.693 174.600 0.128 0.000 1.276 276 S CA -0.232 58.036 58.200 0.113 0.000 0.998 276 S CB 1.669 64.924 63.200 0.092 0.000 0.953 276 S HN 0.783 nan 8.310 nan 0.000 0.547 277 A N 1.116 124.029 122.820 0.156 0.000 1.930 277 A HA -0.048 4.273 4.320 0.002 0.000 0.217 277 A C 2.186 179.808 177.584 0.063 0.000 1.175 277 A CA 1.568 53.672 52.037 0.111 0.000 0.627 277 A CB -0.822 18.241 19.000 0.105 0.000 0.815 277 A HN 0.914 nan 8.150 nan 0.000 0.443 278 K N -0.464 119.975 120.400 0.066 0.000 2.025 278 K HA -0.064 4.257 4.320 0.002 0.000 0.207 278 K C 2.194 178.838 176.600 0.074 0.000 1.049 278 K CA 1.124 57.438 56.287 0.046 0.000 0.933 278 K CB -0.265 32.259 32.500 0.040 0.000 0.714 278 K HN 0.398 nan 8.250 nan 0.000 0.438 279 A N 0.853 123.730 122.820 0.096 0.000 1.930 279 A HA -0.041 4.280 4.320 0.002 0.000 0.217 279 A C 2.253 179.943 177.584 0.177 0.000 1.175 279 A CA 1.603 53.712 52.037 0.119 0.000 0.627 279 A CB -0.612 18.453 19.000 0.107 0.000 0.815 279 A HN 0.425 nan 8.150 nan 0.000 0.443 280 A N -0.032 122.902 122.820 0.190 0.000 1.940 280 A HA -0.093 4.228 4.320 0.002 0.000 0.219 280 A C 2.072 179.913 177.584 0.429 0.000 1.176 280 A CA 1.516 53.721 52.037 0.280 0.000 0.631 280 A CB -0.637 18.494 19.000 0.219 0.000 0.814 280 A HN 0.480 nan 8.150 nan 0.000 0.446 281 L N -1.113 120.262 121.223 0.252 0.000 2.265 281 L HA -0.149 4.192 4.340 0.002 0.000 0.215 281 L C 2.637 179.717 176.870 0.350 0.000 1.117 281 L CA 0.785 55.752 54.840 0.212 0.000 0.782 281 L CB -0.284 41.768 42.059 -0.012 0.000 0.914 281 L HN 0.454 nan 8.230 nan 0.000 0.441 282 A N -2.426 120.569 122.820 0.290 0.000 2.275 282 A HA -0.032 4.289 4.320 0.002 0.000 0.212 282 A C 0.910 178.639 177.584 0.242 0.000 1.201 282 A CA -0.165 52.009 52.037 0.228 0.000 0.843 282 A CB -0.469 18.615 19.000 0.141 0.000 0.873 282 A HN 0.279 nan 8.150 nan 0.000 0.492 283 H N 1.294 120.524 119.070 0.265 0.000 2.848 283 H HA 0.086 4.643 4.556 0.002 0.000 0.341 283 H C -1.591 173.821 175.328 0.140 0.000 1.060 283 H CA -1.026 55.126 56.048 0.174 0.000 1.444 283 H CB 1.247 31.088 29.762 0.132 0.000 1.446 283 H HN 0.087 nan 8.280 nan 0.000 0.583 284 P HA -0.168 nan 4.420 nan 0.000 0.226 284 P C 1.437 178.833 177.300 0.159 0.000 1.146 284 P CA 0.624 63.751 63.100 0.045 0.000 0.773 284 P CB -0.253 31.416 31.700 -0.052 0.000 0.772 285 F N 0.498 120.554 119.950 0.177 0.000 2.216 285 F HA -0.104 4.424 4.527 0.002 0.000 0.300 285 F C 1.330 176.954 175.800 -0.293 0.000 1.085 285 F CA 1.174 59.080 58.000 -0.156 0.000 1.326 285 F CB -0.631 38.079 39.000 -0.483 0.000 1.027 285 F HN -0.251 nan 8.300 nan 0.000 0.497 286 F N 0.272 120.240 119.950 0.030 0.000 2.664 286 F HA 0.145 4.673 4.527 0.002 0.000 0.301 286 F C 2.053 177.736 175.800 -0.194 0.000 1.126 286 F CA 0.030 57.928 58.000 -0.171 0.000 1.373 286 F CB -1.127 37.869 39.000 -0.007 0.000 1.042 286 F HN 0.041 nan 8.300 nan 0.000 0.535 287 Q N 1.805 121.590 119.800 -0.025 0.000 2.061 287 Q HA -0.207 4.134 4.340 0.002 0.000 0.204 287 Q C 1.007 176.954 176.000 -0.089 0.000 0.984 287 Q CA 2.202 57.984 55.803 -0.036 0.000 0.846 287 Q CB -0.251 28.469 28.738 -0.029 0.000 0.902 287 Q HN 0.395 nan 8.270 nan 0.000 0.421 288 D N -0.346 119.971 120.400 -0.138 0.000 2.738 288 D HA 0.110 4.751 4.640 0.002 0.000 0.246 288 D C -0.504 175.681 176.300 -0.192 0.000 1.270 288 D CA -0.350 53.563 54.000 -0.146 0.000 0.833 288 D CB -0.437 40.289 40.800 -0.123 0.000 1.040 288 D HN 0.092 nan 8.370 nan 0.000 0.487 289 V N 0.227 119.990 119.914 -0.252 0.000 2.740 289 V HA 0.473 4.594 4.120 0.002 0.000 0.303 289 V C 1.065 177.012 176.094 -0.244 0.000 1.054 289 V CA -0.180 61.929 62.300 -0.317 0.000 1.106 289 V CB 0.526 31.960 31.823 -0.648 0.000 0.957 289 V HN 0.521 nan 8.190 nan 0.000 0.486 290 T N 0.590 115.034 114.554 -0.182 0.000 2.831 290 T HA 0.577 4.928 4.350 0.002 0.000 0.287 290 T C -0.662 173.984 174.700 -0.091 0.000 1.070 290 T CA -0.992 61.036 62.100 -0.119 0.000 1.010 290 T CB 2.161 70.973 68.868 -0.093 0.000 1.264 290 T HN 0.645 nan 8.240 nan 0.000 0.532 291 K N 2.053 122.419 120.400 -0.057 0.000 2.562 291 K HA 0.433 4.754 4.320 0.002 0.000 0.206 291 K C -2.566 174.007 176.600 -0.045 0.000 1.033 291 K CA -1.706 54.560 56.287 -0.034 0.000 1.029 291 K CB 0.309 32.808 32.500 -0.003 0.000 1.393 291 K HN 0.448 nan 8.250 nan 0.000 0.539 292 P HA 0.100 nan 4.420 nan 0.000 0.276 292 P C -0.789 176.469 177.300 -0.070 0.000 1.252 292 P CA -0.732 62.327 63.100 -0.068 0.000 0.802 292 P CB 1.001 32.650 31.700 -0.085 0.000 1.035 293 V N -1.370 118.516 119.914 -0.048 0.000 2.435 293 V HA 0.644 4.765 4.120 0.002 0.000 0.290 293 V C -2.379 173.685 176.094 -0.049 0.000 1.030 293 V CA -2.009 60.267 62.300 -0.040 0.000 0.881 293 V CB 0.621 32.435 31.823 -0.015 0.000 0.983 293 V HN 0.440 nan 8.190 nan 0.000 0.445 294 P HA 0.400 nan 4.420 nan 0.000 0.278 294 P C -0.826 176.461 177.300 -0.021 0.000 1.258 294 P CA -0.264 62.780 63.100 -0.094 0.000 0.811 294 P CB 0.245 31.857 31.700 -0.147 0.000 1.063 295 H N -0.329 118.832 119.070 0.153 0.000 2.799 295 H HA 0.446 5.003 4.556 0.002 0.000 0.225 295 H C -0.341 175.071 175.328 0.140 0.000 1.904 295 H CA -0.730 55.386 56.048 0.113 0.000 1.344 295 H CB -1.488 28.326 29.762 0.086 0.000 1.744 295 H HN 0.059 nan 8.280 nan 0.000 0.542 296 L N 2.256 123.597 121.223 0.196 0.000 2.410 296 L HA 0.167 4.508 4.340 0.002 0.000 0.273 296 L C 0.747 177.696 176.870 0.133 0.000 1.152 296 L CA 0.202 55.142 54.840 0.166 0.000 0.855 296 L CB 0.597 42.695 42.059 0.066 0.000 1.129 296 L HN 0.619 nan 8.230 nan 0.000 0.463 297 R N 5.836 126.418 120.500 0.137 0.000 2.295 297 R HA 0.568 4.909 4.340 0.002 0.000 0.324 297 R C -1.492 174.856 176.300 0.080 0.000 0.968 297 R CA -0.401 55.755 56.100 0.094 0.000 0.837 297 R CB 0.540 30.897 30.300 0.095 0.000 1.133 297 R HN 0.658 nan 8.270 nan 0.000 0.450 298 L N 0.000 121.253 121.223 0.050 0.000 2.949 298 L HA 0.000 4.341 4.340 0.002 0.000 0.249 298 L CA 0.000 54.871 54.840 0.052 0.000 0.813 298 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502