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 2p7j_1_B DATA FIRST_RESID 8 DATA SEQUENCE ANNVENTAKE ALHQLAYTGR EYNNIQDQIE TISDLLGHSQ SLYDYLREPS DATA SEQUENCE KANLTILENX WSSVARNQKL YKQIRFLDTS GTEKVRIKYD FKTSIAGPSL DATA SEQUENCE ILRDKSAREY FKYAQSLDNE QISAWGIELE RDKGELVYPL SPSLRILXPI DATA SEQUENCE SVNDVRQGYL VLNVDIEYLS SLLNYSPVRD FHIELVKHKG FYIASPDESR DATA SEQUENCE LYGDIIPERS QFNFSNXYPD IWPRVVSEQA GYSYSGEHLI AFSSIKFVSN DATA SEQUENCE EPLHLIIDLS NEQLSKRATR DIND 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.572 177.584 -0.021 0.000 1.274 8 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 8 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 9 N N -0.664 118.021 118.700 -0.026 0.000 2.948 9 N HA -0.210 4.528 4.740 -0.002 0.000 0.239 9 N C 0.507 175.986 175.510 -0.051 0.000 0.954 9 N CA 1.232 54.263 53.050 -0.032 0.000 0.941 9 N CB -1.385 37.089 38.487 -0.021 0.000 1.101 9 N HN 0.604 nan 8.380 nan 0.000 0.579 10 N N 0.845 119.507 118.700 -0.064 0.000 2.300 10 N HA 0.092 4.831 4.740 -0.002 0.000 0.179 10 N C 1.635 177.074 175.510 -0.118 0.000 1.016 10 N CA 1.198 54.203 53.050 -0.075 0.000 0.876 10 N CB 0.071 38.522 38.487 -0.061 0.000 0.979 10 N HN 0.186 nan 8.380 nan 0.000 0.432 11 V N 0.770 120.579 119.914 -0.174 0.000 2.270 11 V HA -0.167 3.952 4.120 -0.002 0.000 0.245 11 V C 1.894 177.854 176.094 -0.224 0.000 1.043 11 V CA 1.648 63.788 62.300 -0.265 0.000 1.014 11 V CB -0.554 30.983 31.823 -0.477 0.000 0.645 11 V HN 0.260 nan 8.190 nan 0.000 0.447 12 E N 0.348 120.461 120.200 -0.146 0.000 2.085 12 E HA -0.198 4.151 4.350 -0.002 0.000 0.194 12 E C 2.075 178.563 176.600 -0.187 0.000 0.994 12 E CA 1.446 57.764 56.400 -0.136 0.000 0.801 12 E CB -0.531 29.146 29.700 -0.038 0.000 0.743 12 E HN 0.622 nan 8.360 nan 0.000 0.453 13 N N -0.482 118.142 118.700 -0.127 0.000 2.250 13 N HA -0.086 4.652 4.740 -0.002 0.000 0.181 13 N C 1.285 176.742 175.510 -0.089 0.000 1.017 13 N CA 1.373 54.367 53.050 -0.094 0.000 0.866 13 N CB 0.162 38.619 38.487 -0.050 0.000 0.985 13 N HN 0.120 nan 8.380 nan 0.000 0.429 14 T N 0.995 115.494 114.554 -0.091 0.000 2.708 14 T HA -0.083 4.266 4.350 -0.002 0.000 0.266 14 T C 2.004 176.625 174.700 -0.133 0.000 1.037 14 T CA 1.299 63.386 62.100 -0.021 0.000 1.146 14 T CB -0.420 68.451 68.868 0.005 0.000 0.865 14 T HN 0.366 nan 8.240 nan 0.000 0.435 15 A N 1.860 124.468 122.820 -0.353 0.000 1.873 15 A HA -0.226 4.092 4.320 -0.002 0.000 0.218 15 A C 2.238 179.535 177.584 -0.479 0.000 1.193 15 A CA 2.246 53.900 52.037 -0.638 0.000 0.629 15 A CB -0.662 17.444 19.000 -1.489 0.000 0.826 15 A HN 0.500 nan 8.150 nan 0.000 0.447 16 K N -0.808 119.370 120.400 -0.369 0.000 2.057 16 K HA -0.186 4.133 4.320 -0.002 0.000 0.207 16 K C 1.845 178.311 176.600 -0.223 0.000 1.049 16 K CA 1.518 57.622 56.287 -0.305 0.000 0.931 16 K CB -0.140 32.236 32.500 -0.206 0.000 0.714 16 K HN 0.409 nan 8.250 nan 0.000 0.440 17 E N 0.356 120.537 120.200 -0.032 0.000 2.110 17 E HA -0.170 4.179 4.350 -0.002 0.000 0.193 17 E C 1.906 178.587 176.600 0.136 0.000 0.988 17 E CA 1.249 57.748 56.400 0.166 0.000 0.804 17 E CB -0.222 29.629 29.700 0.252 0.000 0.745 17 E HN 0.445 nan 8.360 nan 0.000 0.458 18 A N 0.874 123.600 122.820 -0.158 0.000 1.929 18 A HA -0.075 4.244 4.320 -0.002 0.000 0.216 18 A C 2.373 179.770 177.584 -0.311 0.000 1.176 18 A CA 0.778 52.478 52.037 -0.560 0.000 0.628 18 A CB -0.565 17.962 19.000 -0.788 0.000 0.816 18 A HN 0.163 nan 8.150 nan 0.000 0.444 19 L N -1.561 119.500 121.223 -0.270 0.000 2.093 19 L HA -0.194 4.145 4.340 -0.002 0.000 0.208 19 L C 2.495 179.293 176.870 -0.120 0.000 1.085 19 L CA 1.549 56.252 54.840 -0.227 0.000 0.755 19 L CB -0.667 41.222 42.059 -0.283 0.000 0.904 19 L HN 0.523 nan 8.230 nan 0.000 0.435 20 H N -1.479 117.563 119.070 -0.047 0.000 2.353 20 H HA -0.224 4.331 4.556 -0.002 0.000 0.300 20 H C 2.339 177.694 175.328 0.045 0.000 1.090 20 H CA 1.195 57.247 56.048 0.007 0.000 1.327 20 H CB 0.228 29.998 29.762 0.014 0.000 1.383 20 H HN 0.188 nan 8.280 nan 0.000 0.508 21 Q N 0.992 120.883 119.800 0.151 0.000 2.084 21 Q HA -0.098 4.241 4.340 -0.002 0.000 0.202 21 Q C 2.170 178.238 176.000 0.114 0.000 0.978 21 Q CA 1.225 57.095 55.803 0.111 0.000 0.844 21 Q CB -0.302 28.520 28.738 0.140 0.000 0.898 21 Q HN 0.492 nan 8.270 nan 0.000 0.426 22 L N -0.468 120.773 121.223 0.030 0.000 2.083 22 L HA -0.157 4.182 4.340 -0.002 0.000 0.209 22 L C 2.315 179.225 176.870 0.066 0.000 1.083 22 L CA 1.043 55.898 54.840 0.025 0.000 0.752 22 L CB -0.722 41.307 42.059 -0.049 0.000 0.899 22 L HN 0.271 nan 8.230 nan 0.000 0.433 23 A N -0.576 122.292 122.820 0.080 0.000 1.873 23 A HA -0.283 4.036 4.320 -0.002 0.000 0.215 23 A C 2.194 179.848 177.584 0.116 0.000 1.186 23 A CA 1.463 53.550 52.037 0.085 0.000 0.616 23 A CB -0.950 18.110 19.000 0.100 0.000 0.823 23 A HN 0.455 nan 8.150 nan 0.000 0.442 24 Y N 1.244 121.563 120.300 0.032 0.000 2.081 24 Y HA -0.268 4.280 4.550 -0.002 0.000 0.280 24 Y C 2.635 178.545 175.900 0.017 0.000 1.163 24 Y CA 2.636 60.746 58.100 0.018 0.000 1.135 24 Y CB -0.466 38.002 38.460 0.015 0.000 0.970 24 Y HN 0.319 nan 8.280 nan 0.000 0.498 25 T N -0.433 114.299 114.554 0.297 0.000 2.857 25 T HA -0.052 4.297 4.350 -0.002 0.000 0.266 25 T C 1.958 176.773 174.700 0.192 0.000 1.048 25 T CA 1.043 63.289 62.100 0.243 0.000 1.139 25 T CB -0.870 68.151 68.868 0.255 0.000 0.874 25 T HN 0.598 nan 8.240 nan 0.000 0.455 26 G N 1.652 110.527 108.800 0.124 0.000 2.418 26 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.217 26 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.217 26 G C 1.706 176.643 174.900 0.061 0.000 1.158 26 G CA 0.305 45.456 45.100 0.084 0.000 0.771 26 G HN 0.389 nan 8.290 nan 0.000 0.545 27 R N 0.345 120.844 120.500 -0.002 0.000 2.105 27 R HA -0.074 4.265 4.340 -0.002 0.000 0.239 27 R C 2.541 178.788 176.300 -0.089 0.000 1.135 27 R CA 1.479 57.544 56.100 -0.058 0.000 0.967 27 R CB -0.257 29.968 30.300 -0.124 0.000 0.861 27 R HN 0.513 nan 8.270 nan 0.000 0.442 28 E N -0.493 119.627 120.200 -0.133 0.000 2.051 28 E HA -0.205 4.144 4.350 -0.002 0.000 0.192 28 E C 1.775 178.262 176.600 -0.189 0.000 0.991 28 E CA 1.280 57.568 56.400 -0.187 0.000 0.799 28 E CB -0.149 29.416 29.700 -0.226 0.000 0.748 28 E HN 0.410 nan 8.360 nan 0.000 0.449 29 Y N 1.053 121.252 120.300 -0.169 0.000 2.224 29 Y HA -0.183 4.365 4.550 -0.002 0.000 0.289 29 Y C 2.168 178.051 175.900 -0.028 0.000 1.146 29 Y CA 1.356 59.298 58.100 -0.263 0.000 1.182 29 Y CB -0.318 37.859 38.460 -0.473 0.000 0.983 29 Y HN 0.078 nan 8.280 nan 0.000 0.524 30 N N -0.198 118.585 118.700 0.139 0.000 2.069 30 N HA -0.218 4.521 4.740 -0.002 0.000 0.191 30 N C 1.515 177.083 175.510 0.097 0.000 1.031 30 N CA 1.430 54.556 53.050 0.126 0.000 0.852 30 N CB -0.086 38.436 38.487 0.059 0.000 1.018 30 N HN 0.210 nan 8.380 nan 0.000 0.423 31 N N 0.423 119.141 118.700 0.031 0.000 2.142 31 N HA -0.056 4.683 4.740 -0.002 0.000 0.186 31 N C 1.506 177.039 175.510 0.038 0.000 1.023 31 N CA 0.598 53.654 53.050 0.010 0.000 0.852 31 N CB -0.220 38.242 38.487 -0.042 0.000 0.998 31 N HN 0.248 nan 8.380 nan 0.000 0.424 32 I N 1.488 122.084 120.570 0.043 0.000 2.163 32 I HA -0.278 3.891 4.170 -0.002 0.000 0.243 32 I C 2.362 178.604 176.117 0.209 0.000 1.085 32 I CA 1.218 62.580 61.300 0.104 0.000 1.347 32 I CB -1.290 36.767 38.000 0.095 0.000 1.044 32 I HN 0.338 nan 8.210 nan 0.000 0.408 33 Q N 0.707 120.709 119.800 0.336 0.000 2.077 33 Q HA -0.308 4.030 4.340 -0.002 0.000 0.206 33 Q C 1.932 177.995 176.000 0.106 0.000 0.989 33 Q CA 2.626 58.557 55.803 0.213 0.000 0.853 33 Q CB -0.121 28.765 28.738 0.248 0.000 0.907 33 Q HN 0.561 nan 8.270 nan 0.000 0.418 34 D N -0.780 119.677 120.400 0.094 0.000 2.097 34 D HA -0.214 4.424 4.640 -0.002 0.000 0.195 34 D C 1.937 178.270 176.300 0.054 0.000 0.989 34 D CA 1.709 55.745 54.000 0.060 0.000 0.827 34 D CB 0.054 40.880 40.800 0.044 0.000 0.966 34 D HN 0.352 nan 8.370 nan 0.000 0.456 35 Q N -0.128 119.706 119.800 0.056 0.000 2.077 35 Q HA -0.170 4.169 4.340 -0.002 0.000 0.206 35 Q C 2.496 178.547 176.000 0.084 0.000 0.989 35 Q CA 1.477 57.314 55.803 0.056 0.000 0.853 35 Q CB -0.191 28.572 28.738 0.043 0.000 0.907 35 Q HN 0.461 nan 8.270 nan 0.000 0.418 36 I N 0.949 121.578 120.570 0.098 0.000 2.151 36 I HA -0.311 3.858 4.170 -0.002 0.000 0.243 36 I C 2.293 178.462 176.117 0.086 0.000 1.080 36 I CA 1.145 62.525 61.300 0.134 0.000 1.339 36 I CB -0.327 37.728 38.000 0.091 0.000 1.039 36 I HN 0.230 nan 8.210 nan 0.000 0.409 37 E N 0.314 120.548 120.200 0.056 0.000 2.058 37 E HA -0.192 4.157 4.350 -0.002 0.000 0.194 37 E C 2.228 178.855 176.600 0.044 0.000 0.997 37 E CA 1.908 58.334 56.400 0.044 0.000 0.801 37 E CB -0.681 29.043 29.700 0.039 0.000 0.746 37 E HN 0.481 nan 8.360 nan 0.000 0.450 38 T N 2.306 116.886 114.554 0.045 0.000 2.652 38 T HA -0.131 4.217 4.350 -0.002 0.000 0.267 38 T C 1.989 176.710 174.700 0.035 0.000 1.039 38 T CA 0.981 63.103 62.100 0.037 0.000 1.153 38 T CB -0.129 68.759 68.868 0.034 0.000 0.863 38 T HN 0.030 nan 8.240 nan 0.000 0.428 39 I N 1.648 122.243 120.570 0.041 0.000 2.179 39 I HA -0.128 4.040 4.170 -0.002 0.000 0.242 39 I C 2.665 178.755 176.117 -0.044 0.000 1.088 39 I CA 1.352 62.657 61.300 0.009 0.000 1.357 39 I CB -1.507 36.520 38.000 0.045 0.000 1.051 39 I HN 0.202 nan 8.210 nan 0.000 0.409 40 S N 0.405 116.080 115.700 -0.042 0.000 2.370 40 S HA -0.248 4.220 4.470 -0.002 0.000 0.226 40 S C 1.741 176.344 174.600 0.005 0.000 1.033 40 S CA 1.800 59.962 58.200 -0.064 0.000 1.011 40 S CB -0.407 62.774 63.200 -0.032 0.000 0.852 40 S HN 0.460 nan 8.310 nan 0.000 0.457 41 D N 1.125 121.559 120.400 0.057 0.000 2.117 41 D HA -0.019 4.619 4.640 -0.002 0.000 0.198 41 D C 1.863 178.276 176.300 0.188 0.000 0.982 41 D CA 0.804 54.891 54.000 0.145 0.000 0.828 41 D CB -0.179 40.685 40.800 0.107 0.000 0.967 41 D HN 0.264 nan 8.370 nan 0.000 0.464 42 L N -0.073 121.202 121.223 0.086 0.000 2.046 42 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 42 L C 2.515 179.424 176.870 0.064 0.000 1.077 42 L CA 0.716 55.599 54.840 0.072 0.000 0.747 42 L CB -0.466 41.614 42.059 0.035 0.000 0.896 42 L HN 0.188 nan 8.230 nan 0.000 0.432 43 L N -0.400 120.834 121.223 0.019 0.000 2.046 43 L HA -0.125 4.214 4.340 -0.002 0.000 0.208 43 L C 2.645 179.529 176.870 0.023 0.000 1.077 43 L CA 1.375 56.226 54.840 0.018 0.000 0.747 43 L CB -1.169 40.811 42.059 -0.132 0.000 0.896 43 L HN 0.326 nan 8.230 nan 0.000 0.432 44 G N -1.528 107.267 108.800 -0.009 0.000 2.498 44 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.219 44 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.219 44 G C 0.867 175.583 174.900 -0.306 0.000 1.119 44 G CA 0.615 45.654 45.100 -0.101 0.000 0.766 44 G HN 0.500 nan 8.290 nan 0.000 0.552 45 H N -0.640 118.370 119.070 -0.101 0.000 2.674 45 H HA 0.281 4.835 4.556 -0.002 0.000 0.274 45 H C 0.848 175.975 175.328 -0.336 0.000 1.121 45 H CA -0.009 55.943 56.048 -0.161 0.000 1.132 45 H CB 0.610 30.389 29.762 0.028 0.000 1.606 45 H HN 0.301 nan 8.280 nan 0.000 0.558 46 S N -0.007 115.542 115.700 -0.251 0.000 2.565 46 S HA -0.026 4.442 4.470 -0.002 0.000 0.276 46 S C 1.467 175.866 174.600 -0.335 0.000 1.326 46 S CA -0.625 57.465 58.200 -0.183 0.000 1.045 46 S CB 1.915 65.082 63.200 -0.055 0.000 0.918 46 S HN 0.232 nan 8.310 nan 0.000 0.505 47 Q N 2.603 122.342 119.800 -0.101 0.000 2.135 47 Q HA -0.144 4.194 4.340 -0.002 0.000 0.204 47 Q C 2.204 178.191 176.000 -0.021 0.000 0.981 47 Q CA 2.294 58.110 55.803 0.022 0.000 0.856 47 Q CB -0.814 27.972 28.738 0.080 0.000 0.902 47 Q HN 0.992 nan 8.270 nan 0.000 0.425 48 S N -0.899 114.762 115.700 -0.064 0.000 2.402 48 S HA -0.137 4.332 4.470 -0.002 0.000 0.229 48 S C 1.795 176.325 174.600 -0.116 0.000 1.021 48 S CA 1.042 59.194 58.200 -0.080 0.000 0.974 48 S CB -0.444 62.695 63.200 -0.102 0.000 0.800 48 S HN 0.399 nan 8.310 nan 0.000 0.484 49 L N 0.652 121.775 121.223 -0.167 0.000 2.027 49 L HA 0.105 4.444 4.340 -0.002 0.000 0.206 49 L C 2.178 178.999 176.870 -0.082 0.000 1.074 49 L CA 1.714 56.450 54.840 -0.174 0.000 0.745 49 L CB -1.230 40.724 42.059 -0.176 0.000 0.898 49 L HN 0.260 nan 8.230 nan 0.000 0.433 50 Y N 0.234 120.515 120.300 -0.031 0.000 2.207 50 Y HA -0.215 4.334 4.550 -0.002 0.000 0.287 50 Y C 2.494 178.358 175.900 -0.060 0.000 1.156 50 Y CA 1.113 59.186 58.100 -0.046 0.000 1.182 50 Y CB -1.174 37.274 38.460 -0.021 0.000 0.979 50 Y HN 0.295 nan 8.280 nan 0.000 0.521 51 D N -1.238 119.225 120.400 0.105 0.000 2.117 51 D HA -0.222 4.416 4.640 -0.002 0.000 0.197 51 D C 2.065 178.361 176.300 -0.007 0.000 0.987 51 D CA 1.381 55.403 54.000 0.037 0.000 0.829 51 D CB -0.830 39.984 40.800 0.023 0.000 0.961 51 D HN 0.407 nan 8.370 nan 0.000 0.460 52 Y N 1.599 121.828 120.300 -0.117 0.000 2.181 52 Y HA -0.157 4.392 4.550 -0.002 0.000 0.288 52 Y C 2.161 177.969 175.900 -0.152 0.000 1.146 52 Y CA 1.288 59.290 58.100 -0.162 0.000 1.164 52 Y CB -0.466 37.841 38.460 -0.256 0.000 0.982 52 Y HN -0.092 nan 8.280 nan 0.000 0.515 53 L N -0.035 121.010 121.223 -0.297 0.000 2.042 53 L HA -0.238 4.100 4.340 -0.002 0.000 0.210 53 L C 2.792 179.522 176.870 -0.233 0.000 1.076 53 L CA 1.896 56.549 54.840 -0.312 0.000 0.749 53 L CB -0.671 41.309 42.059 -0.133 0.000 0.893 53 L HN 0.155 nan 8.230 nan 0.000 0.432 54 R N 0.562 120.977 120.500 -0.141 0.000 2.066 54 R HA -0.070 4.268 4.340 -0.002 0.000 0.232 54 R C 0.061 176.280 176.300 -0.135 0.000 1.131 54 R CA 1.192 57.226 56.100 -0.109 0.000 0.955 54 R CB 0.291 30.554 30.300 -0.062 0.000 0.851 54 R HN 0.375 nan 8.270 nan 0.000 0.432 55 E N 0.553 120.657 120.200 -0.160 0.000 2.580 55 E HA 0.185 4.534 4.350 -0.002 0.000 0.248 55 E C -2.436 174.046 176.600 -0.198 0.000 1.018 55 E CA -1.781 54.533 56.400 -0.143 0.000 0.775 55 E CB 2.139 31.792 29.700 -0.078 0.000 1.378 55 E HN 0.223 nan 8.360 nan 0.000 0.401 56 P HA -0.033 nan 4.420 nan 0.000 0.228 56 P C -0.091 177.179 177.300 -0.050 0.000 1.748 56 P CA -0.007 62.892 63.100 -0.334 0.000 0.909 56 P CB -0.446 30.987 31.700 -0.445 0.000 1.882 57 S N -0.426 115.264 115.700 -0.018 0.000 2.579 57 S HA 0.108 4.577 4.470 -0.002 0.000 0.275 57 S C 1.473 176.102 174.600 0.047 0.000 1.345 57 S CA -0.584 57.623 58.200 0.011 0.000 1.031 57 S CB 1.519 64.717 63.200 -0.002 0.000 0.892 57 S HN 0.136 nan 8.310 nan 0.000 0.529 58 K N 1.333 121.750 120.400 0.029 0.000 2.074 58 K HA -0.212 4.107 4.320 -0.002 0.000 0.209 58 K C 2.234 178.838 176.600 0.006 0.000 1.048 58 K CA 1.510 57.809 56.287 0.020 0.000 0.926 58 K CB -0.883 31.623 32.500 0.009 0.000 0.713 58 K HN 0.787 nan 8.250 nan 0.000 0.444 59 A N 1.721 124.543 122.820 0.002 0.000 1.865 59 A HA -0.226 4.093 4.320 -0.002 0.000 0.217 59 A C 1.834 179.411 177.584 -0.011 0.000 1.191 59 A CA 2.002 54.034 52.037 -0.007 0.000 0.623 59 A CB -0.786 18.210 19.000 -0.007 0.000 0.826 59 A HN 0.420 nan 8.150 nan 0.000 0.444 60 N N -0.248 118.457 118.700 0.009 0.000 2.166 60 N HA -0.136 4.603 4.740 -0.002 0.000 0.186 60 N C 1.563 177.072 175.510 -0.001 0.000 1.019 60 N CA 1.428 54.488 53.050 0.017 0.000 0.856 60 N CB -0.637 37.880 38.487 0.050 0.000 0.993 60 N HN 0.408 nan 8.380 nan 0.000 0.426 61 L N 1.350 122.593 121.223 0.033 0.000 2.012 61 L HA -0.129 4.210 4.340 -0.002 0.000 0.210 61 L C 1.966 178.719 176.870 -0.194 0.000 1.073 61 L CA 1.773 56.532 54.840 -0.136 0.000 0.748 61 L CB -1.231 40.794 42.059 -0.057 0.000 0.891 61 L HN 0.091 nan 8.230 nan 0.000 0.431 62 T N 0.012 114.502 114.554 -0.106 0.000 2.708 62 T HA -0.176 4.172 4.350 -0.002 0.000 0.266 62 T C 1.978 176.608 174.700 -0.116 0.000 1.037 62 T CA 2.044 64.086 62.100 -0.096 0.000 1.146 62 T CB -0.366 68.471 68.868 -0.052 0.000 0.865 62 T HN 0.339 nan 8.240 nan 0.000 0.435 63 I N 0.641 121.147 120.570 -0.106 0.000 2.151 63 I HA -0.187 3.982 4.170 -0.002 0.000 0.243 63 I C 2.344 178.350 176.117 -0.185 0.000 1.080 63 I CA 1.038 62.273 61.300 -0.108 0.000 1.339 63 I CB -0.407 37.545 38.000 -0.080 0.000 1.039 63 I HN 0.173 nan 8.210 nan 0.000 0.409 64 L N 0.906 121.954 121.223 -0.293 0.000 2.017 64 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 64 L C 2.391 178.868 176.870 -0.655 0.000 1.073 64 L CA 1.873 56.390 54.840 -0.539 0.000 0.745 64 L CB -0.650 40.982 42.059 -0.712 0.000 0.894 64 L HN 0.199 nan 8.230 nan 0.000 0.432 65 E N -0.291 119.630 120.200 -0.465 0.000 2.085 65 E HA -0.167 4.181 4.350 -0.002 0.000 0.194 65 E C 0.652 177.196 176.600 -0.094 0.000 0.994 65 E CA 0.634 56.877 56.400 -0.262 0.000 0.801 65 E CB -0.290 29.312 29.700 -0.164 0.000 0.743 65 E HN 0.524 nan 8.360 nan 0.000 0.453 69 S N 0.761 116.589 115.700 0.213 0.000 2.359 69 S HA -0.158 4.311 4.470 -0.002 0.000 0.224 69 S C 1.748 176.403 174.600 0.091 0.000 1.035 69 S CA 2.109 60.392 58.200 0.138 0.000 1.018 69 S CB -0.476 62.792 63.200 0.114 0.000 0.876 69 S HN 0.167 nan 8.310 nan 0.000 0.448 70 S N 1.095 116.842 115.700 0.079 0.000 2.359 70 S HA -0.095 4.373 4.470 -0.002 0.000 0.224 70 S C 2.053 176.668 174.600 0.026 0.000 1.035 70 S CA 1.278 59.509 58.200 0.052 0.000 1.018 70 S CB -0.488 62.741 63.200 0.048 0.000 0.876 70 S HN 0.330 nan 8.310 nan 0.000 0.448 71 V N 1.953 121.888 119.914 0.035 0.000 2.332 71 V HA -0.225 3.893 4.120 -0.002 0.000 0.248 71 V C 2.607 178.670 176.094 -0.053 0.000 1.055 71 V CA 1.737 64.036 62.300 -0.002 0.000 1.038 71 V CB -1.222 30.590 31.823 -0.019 0.000 0.651 71 V HN 0.548 nan 8.190 nan 0.000 0.450 72 A N -0.073 122.698 122.820 -0.082 0.000 1.902 72 A HA -0.218 4.100 4.320 -0.002 0.000 0.217 72 A C 2.378 179.609 177.584 -0.589 0.000 1.181 72 A CA 1.776 53.659 52.037 -0.258 0.000 0.623 72 A CB -0.481 18.433 19.000 -0.144 0.000 0.818 72 A HN 0.513 nan 8.150 nan 0.000 0.443 73 R N -0.445 119.894 120.500 -0.269 0.000 2.092 73 R HA -0.109 4.230 4.340 -0.002 0.000 0.231 73 R C 2.229 178.466 176.300 -0.105 0.000 1.119 73 R CA 1.274 57.299 56.100 -0.123 0.000 0.970 73 R CB -0.401 29.952 30.300 0.089 0.000 0.864 73 R HN 0.697 nan 8.270 nan 0.000 0.440 74 N N 0.369 119.021 118.700 -0.081 0.000 2.135 74 N HA -0.149 4.590 4.740 -0.002 0.000 0.186 74 N C 1.508 176.983 175.510 -0.059 0.000 1.027 74 N CA 1.124 54.152 53.050 -0.037 0.000 0.849 74 N CB 0.283 38.764 38.487 -0.009 0.000 1.002 74 N HN 0.201 nan 8.380 nan 0.000 0.425 75 Q N 0.474 120.218 119.800 -0.094 0.000 2.302 75 Q HA 0.066 4.404 4.340 -0.002 0.000 0.202 75 Q C 0.672 176.544 176.000 -0.213 0.000 0.936 75 Q CA 0.413 56.163 55.803 -0.088 0.000 0.886 75 Q CB 0.287 29.051 28.738 0.043 0.000 0.986 75 Q HN 0.361 nan 8.270 nan 0.000 0.487 76 K N -0.686 119.481 120.400 -0.388 0.000 3.517 76 K HA -0.226 4.093 4.320 -0.002 0.000 0.320 76 K C 1.371 177.597 176.600 -0.622 0.000 0.769 76 K CA 1.622 57.604 56.287 -0.508 0.000 1.397 76 K CB -2.001 30.360 32.500 -0.233 0.000 1.376 76 K HN 0.332 nan 8.250 nan 0.000 0.456 77 L N -1.578 119.298 121.223 -0.578 0.000 2.599 77 L HA 0.161 4.500 4.340 -0.002 0.000 0.230 77 L C 0.067 176.671 176.870 -0.444 0.000 1.141 77 L CA 0.204 54.722 54.840 -0.536 0.000 0.877 77 L CB -0.135 41.741 42.059 -0.306 0.000 1.009 77 L HN 0.014 nan 8.230 nan 0.000 0.447 78 Y N 1.965 122.184 120.300 -0.136 0.000 2.385 78 Y HA 0.285 4.834 4.550 -0.002 0.000 0.341 78 Y C 1.295 177.221 175.900 0.044 0.000 0.965 78 Y CA -1.056 57.006 58.100 -0.064 0.000 1.180 78 Y CB 1.223 39.607 38.460 -0.128 0.000 1.139 78 Y HN 0.080 nan 8.280 nan 0.000 0.502 79 K N 0.875 121.412 120.400 0.228 0.000 2.365 79 K HA 0.143 4.462 4.320 -0.002 0.000 0.197 79 K C -0.171 176.542 176.600 0.188 0.000 1.042 79 K CA 0.653 57.088 56.287 0.247 0.000 0.987 79 K CB 0.520 33.139 32.500 0.200 0.000 0.779 79 K HN 0.591 nan 8.250 nan 0.000 0.484 80 Q N 0.540 120.421 119.800 0.136 0.000 2.421 80 Q HA 0.543 4.882 4.340 -0.002 0.000 0.280 80 Q C -1.331 174.666 176.000 -0.004 0.000 1.085 80 Q CA -0.784 55.068 55.803 0.081 0.000 0.807 80 Q CB 2.893 31.664 28.738 0.055 0.000 1.405 80 Q HN 0.091 nan 8.270 nan 0.000 0.419 81 I N 1.712 122.252 120.570 -0.049 0.000 2.512 81 I HA 0.513 4.682 4.170 -0.002 0.000 0.287 81 I C -0.864 175.178 176.117 -0.125 0.000 1.069 81 I CA -0.545 60.590 61.300 -0.276 0.000 1.056 81 I CB 1.833 39.512 38.000 -0.535 0.000 1.229 81 I HN 0.402 nan 8.210 nan 0.000 0.429 82 R N 4.445 124.869 120.500 -0.128 0.000 2.795 82 R HA 0.563 4.902 4.340 -0.002 0.000 0.275 82 R C -1.547 174.936 176.300 0.306 0.000 0.981 82 R CA -0.823 55.386 56.100 0.181 0.000 0.917 82 R CB 3.071 33.454 30.300 0.138 0.000 1.202 82 R HN 0.400 nan 8.270 nan 0.000 0.469 83 F N 2.477 122.658 119.950 0.384 0.000 2.444 83 F HA 0.449 4.975 4.527 -0.002 0.000 0.342 83 F C -1.298 174.649 175.800 0.245 0.000 1.121 83 F CA -0.907 57.291 58.000 0.330 0.000 0.997 83 F CB 0.841 40.053 39.000 0.354 0.000 1.130 83 F HN 0.189 nan 8.300 nan 0.000 0.454 84 L N 5.444 126.445 121.223 -0.370 0.000 2.325 84 L HA 0.334 4.673 4.340 -0.002 0.000 0.278 84 L C -0.192 176.438 176.870 -0.400 0.000 1.023 84 L CA -0.631 54.092 54.840 -0.195 0.000 0.811 84 L CB 1.185 43.241 42.059 -0.004 0.000 1.249 84 L HN 0.671 nan 8.230 nan 0.000 0.431 85 D N -0.657 119.715 120.400 -0.046 0.000 2.414 85 D HA 0.060 4.699 4.640 -0.002 0.000 0.251 85 D C 1.124 177.528 176.300 0.175 0.000 1.252 85 D CA 0.221 54.268 54.000 0.079 0.000 0.999 85 D CB 0.157 41.059 40.800 0.169 0.000 1.093 85 D HN 0.673 nan 8.370 nan 0.000 0.515 86 T N -2.992 111.679 114.554 0.194 0.000 2.929 86 T HA -0.128 4.221 4.350 -0.002 0.000 0.271 86 T C 1.626 176.547 174.700 0.368 0.000 1.085 86 T CA 1.190 63.469 62.100 0.298 0.000 1.125 86 T CB -0.544 68.421 68.868 0.163 0.000 0.874 86 T HN 0.283 nan 8.240 nan 0.000 0.494 87 S N 0.438 116.246 115.700 0.180 0.000 2.528 87 S HA 0.427 4.896 4.470 -0.002 0.000 0.219 87 S C 1.732 176.161 174.600 -0.286 0.000 0.985 87 S CA 0.323 58.556 58.200 0.055 0.000 0.914 87 S CB -0.111 63.087 63.200 -0.004 0.000 0.776 87 S HN 0.990 nan 8.310 nan 0.000 0.526 88 G N 1.476 110.032 108.800 -0.407 0.000 2.141 88 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.231 88 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.231 88 G C 0.052 174.638 174.900 -0.523 0.000 0.984 88 G CA 0.048 44.493 45.100 -1.091 0.000 0.660 88 G HN 0.435 nan 8.290 nan 0.000 0.525 89 T N 1.493 115.904 114.554 -0.239 0.000 2.806 89 T HA 0.460 4.809 4.350 -0.002 0.000 0.290 89 T C 0.327 175.011 174.700 -0.027 0.000 0.966 89 T CA -0.275 61.756 62.100 -0.115 0.000 1.060 89 T CB 1.409 70.245 68.868 -0.055 0.000 0.927 89 T HN 0.375 nan 8.240 nan 0.000 0.485 90 E N 2.476 122.677 120.200 0.001 0.000 2.366 90 E HA 0.066 4.415 4.350 -0.002 0.000 0.266 90 E C 0.781 177.454 176.600 0.121 0.000 1.015 90 E CA -0.171 56.272 56.400 0.071 0.000 0.906 90 E CB 0.715 30.459 29.700 0.073 0.000 0.979 90 E HN 0.448 nan 8.360 nan 0.000 0.443 91 K N 1.289 121.814 120.400 0.209 0.000 2.329 91 K HA 0.164 4.482 4.320 -0.002 0.000 0.198 91 K C 0.098 176.797 176.600 0.166 0.000 1.085 91 K CA 0.388 56.827 56.287 0.253 0.000 0.961 91 K CB 0.955 33.733 32.500 0.463 0.000 0.971 91 K HN 0.217 nan 8.250 nan 0.000 0.502 92 V N 1.747 121.768 119.914 0.180 0.000 2.709 92 V HA 0.454 4.572 4.120 -0.002 0.000 0.308 92 V C -0.831 175.392 176.094 0.216 0.000 1.062 92 V CA -1.018 61.316 62.300 0.055 0.000 0.901 92 V CB 2.412 34.122 31.823 -0.187 0.000 1.003 92 V HN 0.152 nan 8.190 nan 0.000 0.425 93 R N 3.412 124.009 120.500 0.162 0.000 2.518 93 R HA 0.627 4.966 4.340 -0.002 0.000 0.287 93 R C -2.254 174.149 176.300 0.172 0.000 1.135 93 R CA -0.571 55.643 56.100 0.189 0.000 0.967 93 R CB 1.488 31.864 30.300 0.127 0.000 1.212 93 R HN 0.622 nan 8.270 nan 0.000 0.422 94 I N 4.018 124.728 120.570 0.233 0.000 2.377 94 I HA 0.379 4.548 4.170 -0.002 0.000 0.293 94 I C -0.478 175.732 176.117 0.155 0.000 0.987 94 I CA -0.415 61.004 61.300 0.198 0.000 1.185 94 I CB 1.816 39.987 38.000 0.285 0.000 1.341 94 I HN 0.474 nan 8.210 nan 0.000 0.455 95 K N 5.786 126.270 120.400 0.140 0.000 2.259 95 K HA 0.559 4.877 4.320 -0.002 0.000 0.249 95 K C -1.523 175.192 176.600 0.191 0.000 0.942 95 K CA -0.823 55.547 56.287 0.139 0.000 0.816 95 K CB 2.305 34.859 32.500 0.089 0.000 1.155 95 K HN 0.434 nan 8.250 nan 0.000 0.428 96 Y N 0.877 121.211 120.300 0.056 0.000 2.442 96 Y HA 0.311 4.859 4.550 -0.002 0.000 0.344 96 Y C -1.745 174.183 175.900 0.046 0.000 0.976 96 Y CA -1.091 57.040 58.100 0.052 0.000 1.040 96 Y CB 2.039 40.535 38.460 0.060 0.000 1.228 96 Y HN 0.700 nan 8.280 nan 0.000 0.451 97 D N 5.045 125.038 120.400 -0.679 0.000 2.471 97 D HA 0.159 4.798 4.640 -0.002 0.000 0.245 97 D C 0.336 176.123 176.300 -0.855 0.000 1.116 97 D CA -0.627 53.035 54.000 -0.564 0.000 0.853 97 D CB 0.454 41.055 40.800 -0.332 0.000 1.123 97 D HN 0.411 nan 8.370 nan 0.000 0.540 98 F N 3.569 123.164 119.950 -0.591 0.000 2.234 98 F HA 0.053 4.579 4.527 -0.003 0.000 0.299 98 F C 1.661 177.374 175.800 -0.145 0.000 1.087 98 F CA 0.588 58.372 58.000 -0.359 0.000 1.340 98 F CB -0.370 38.582 39.000 -0.080 0.000 1.031 98 F HN 0.138 nan 8.300 nan 0.000 0.500 99 K N 0.885 120.869 120.400 -0.693 0.000 2.032 99 K HA -0.135 4.183 4.320 -0.002 0.000 0.209 99 K C 2.151 178.650 176.600 -0.169 0.000 1.048 99 K CA 2.261 58.317 56.287 -0.386 0.000 0.927 99 K CB -1.240 30.999 32.500 -0.435 0.000 0.712 99 K HN 0.591 nan 8.250 nan 0.000 0.441 100 T N -3.132 111.297 114.554 -0.209 0.000 3.051 100 T HA 0.160 4.509 4.350 -0.002 0.000 0.255 100 T C 1.337 175.983 174.700 -0.088 0.000 1.085 100 T CA 1.222 63.247 62.100 -0.125 0.000 1.109 100 T CB -0.005 68.787 68.868 -0.128 0.000 0.921 100 T HN 0.351 nan 8.240 nan 0.000 0.488 101 S N 0.394 115.995 115.700 -0.166 0.000 3.315 101 S HA -0.106 4.363 4.470 -0.002 0.000 0.283 101 S C 0.222 174.825 174.600 0.004 0.000 1.279 101 S CA 0.738 58.917 58.200 -0.035 0.000 0.984 101 S CB -2.651 nan 63.200 nan 0.000 1.184 101 S HN 0.678 nan 8.310 nan 0.000 0.653 102 I N 1.501 121.993 120.570 -0.131 0.000 2.395 102 I HA 0.591 4.760 4.170 -0.002 0.000 0.289 102 I C 0.547 176.687 176.117 0.038 0.000 1.023 102 I CA 0.033 61.319 61.300 -0.022 0.000 1.350 102 I CB 1.679 39.656 38.000 -0.039 0.000 1.409 102 I HN 0.590 nan 8.210 nan 0.000 0.507 103 A N 4.670 127.594 122.820 0.175 0.000 2.371 103 A HA 0.956 5.274 4.320 -0.002 0.000 0.311 103 A C -0.252 177.411 177.584 0.131 0.000 1.068 103 A CA -0.389 51.784 52.037 0.228 0.000 0.744 103 A CB 1.641 20.828 19.000 0.311 0.000 1.239 103 A HN 0.854 nan 8.150 nan 0.000 0.435 104 G N 0.997 109.866 108.800 0.115 0.000 2.559 104 G HA2 0.704 4.663 3.960 -0.002 0.000 0.291 104 G HA3 0.704 4.663 3.960 -0.002 0.000 0.291 104 G C -3.444 171.504 174.900 0.080 0.000 1.424 104 G CA -0.880 44.269 45.100 0.082 0.000 0.786 104 G HN 0.558 nan 8.290 nan 0.000 0.485 105 P HA 0.383 nan 4.420 nan 0.000 0.272 105 P C -0.393 176.934 177.300 0.045 0.000 1.230 105 P CA -0.018 63.111 63.100 0.047 0.000 0.788 105 P CB 1.743 33.450 31.700 0.011 0.000 0.949 106 S N 0.913 116.643 115.700 0.049 0.000 2.526 106 S HA 0.384 4.853 4.470 -0.002 0.000 0.293 106 S C 0.754 175.376 174.600 0.036 0.000 1.092 106 S CA -0.806 57.419 58.200 0.042 0.000 0.980 106 S CB 0.479 63.710 63.200 0.051 0.000 1.048 106 S HN 0.309 nan 8.310 nan 0.000 0.483 107 L N 3.913 125.153 121.223 0.029 0.000 2.592 107 L HA 0.380 4.719 4.340 -0.002 0.000 0.227 107 L C 0.015 176.904 176.870 0.031 0.000 1.127 107 L CA 0.224 55.081 54.840 0.028 0.000 0.884 107 L CB -0.110 41.962 42.059 0.022 0.000 1.065 107 L HN 0.602 nan 8.230 nan 0.000 0.457 108 I N 1.994 122.584 120.570 0.033 0.000 2.311 108 I HA 0.108 4.276 4.170 -0.002 0.000 0.297 108 I C -0.547 175.593 176.117 0.038 0.000 1.131 108 I CA 0.291 61.610 61.300 0.032 0.000 1.289 108 I CB 0.131 38.150 38.000 0.031 0.000 1.446 108 I HN 0.054 nan 8.210 nan 0.000 0.524 109 L N 7.192 128.436 121.223 0.035 0.000 2.349 109 L HA 0.597 4.935 4.340 -0.002 0.000 0.278 109 L C -0.205 176.679 176.870 0.023 0.000 0.996 109 L CA -0.768 54.095 54.840 0.039 0.000 0.825 109 L CB 1.414 43.502 42.059 0.048 0.000 1.243 109 L HN 0.484 nan 8.230 nan 0.000 0.412 110 R N 0.798 121.307 120.500 0.016 0.000 2.854 110 R HA 0.328 4.666 4.340 -0.002 0.000 0.271 110 R C -1.082 175.193 176.300 -0.042 0.000 0.996 110 R CA -1.045 55.051 56.100 -0.008 0.000 0.961 110 R CB 1.935 32.234 30.300 -0.002 0.000 1.182 110 R HN 0.465 nan 8.270 nan 0.000 0.479 111 D N 1.890 122.250 120.400 -0.066 0.000 2.346 111 D HA 0.023 4.662 4.640 -0.002 0.000 0.260 111 D C 0.004 176.203 176.300 -0.168 0.000 1.252 111 D CA 0.236 54.160 54.000 -0.127 0.000 0.895 111 D CB 0.744 41.481 40.800 -0.105 0.000 1.097 111 D HN 0.146 nan 8.370 nan 0.000 0.489 112 K N 1.938 122.177 120.400 -0.267 0.000 2.399 112 K HA 0.033 4.352 4.320 -0.002 0.000 0.204 112 K C 1.508 177.806 176.600 -0.503 0.000 1.023 112 K CA 0.032 56.133 56.287 -0.309 0.000 1.127 112 K CB 0.306 32.679 32.500 -0.212 0.000 0.856 112 K HN 0.416 nan 8.250 nan 0.000 0.514 113 S N 0.101 115.464 115.700 -0.561 0.000 2.447 113 S HA -0.070 4.398 4.470 -0.002 0.000 0.233 113 S C 1.990 176.466 174.600 -0.207 0.000 1.006 113 S CA 0.883 58.724 58.200 -0.597 0.000 0.957 113 S CB -0.067 62.864 63.200 -0.448 0.000 0.773 113 S HN 0.231 nan 8.310 nan 0.000 0.507 114 A N 1.432 124.140 122.820 -0.187 0.000 2.169 114 A HA 0.220 4.538 4.320 -0.002 0.000 0.212 114 A C 1.131 178.630 177.584 -0.142 0.000 1.153 114 A CA -0.109 51.858 52.037 -0.117 0.000 0.756 114 A CB -0.149 18.800 19.000 -0.085 0.000 0.813 114 A HN 0.304 nan 8.150 nan 0.000 0.471 115 R N 0.646 121.000 120.500 -0.243 0.000 2.490 115 R HA 0.169 4.507 4.340 -0.002 0.000 0.280 115 R C 0.398 176.463 176.300 -0.392 0.000 1.077 115 R CA -0.312 55.587 56.100 -0.335 0.000 1.065 115 R CB 0.375 30.300 30.300 -0.625 0.000 1.003 115 R HN 0.270 nan 8.270 nan 0.000 0.470 116 E N 2.012 122.010 120.200 -0.337 0.000 2.150 116 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 116 E C 1.739 177.785 176.600 -0.923 0.000 0.985 116 E CA 1.399 57.495 56.400 -0.507 0.000 0.814 116 E CB -0.205 29.293 29.700 -0.338 0.000 0.752 116 E HN 0.652 nan 8.360 nan 0.000 0.466 117 Y N -0.903 118.891 120.300 -0.844 0.000 2.293 117 Y HA -0.118 4.431 4.550 -0.002 0.000 0.291 117 Y C 2.123 177.816 175.900 -0.346 0.000 1.137 117 Y CA 0.712 58.351 58.100 -0.768 0.000 1.202 117 Y CB -0.959 37.321 38.460 -0.300 0.000 0.990 117 Y HN -0.025 nan 8.280 nan 0.000 0.537 118 F N 1.940 121.407 119.950 -0.806 0.000 2.163 118 F HA -0.003 4.523 4.527 -0.002 0.000 0.297 118 F C 2.043 177.556 175.800 -0.479 0.000 1.094 118 F CA 1.536 59.171 58.000 -0.608 0.000 1.290 118 F CB -0.342 38.272 39.000 -0.643 0.000 1.017 118 F HN -0.077 nan 8.300 nan 0.000 0.483 119 K N -1.018 119.082 120.400 -0.500 0.000 2.097 119 K HA -0.241 4.077 4.320 -0.002 0.000 0.206 119 K C 2.036 178.377 176.600 -0.432 0.000 1.049 119 K CA 1.819 57.834 56.287 -0.454 0.000 0.933 119 K CB -0.697 31.646 32.500 -0.260 0.000 0.717 119 K HN 0.397 nan 8.250 nan 0.000 0.442 120 Y N 1.534 121.514 120.300 -0.533 0.000 2.163 120 Y HA -0.207 4.342 4.550 -0.002 0.000 0.288 120 Y C 2.253 177.986 175.900 -0.279 0.000 1.136 120 Y CA 1.266 59.150 58.100 -0.360 0.000 1.147 120 Y CB -0.480 37.749 38.460 -0.385 0.000 0.987 120 Y HN 0.035 nan 8.280 nan 0.000 0.509 121 A N 0.440 123.003 122.820 -0.429 0.000 1.917 121 A HA -0.327 3.991 4.320 -0.002 0.000 0.219 121 A C 2.114 179.400 177.584 -0.496 0.000 1.182 121 A CA 2.210 53.972 52.037 -0.459 0.000 0.633 121 A CB -0.923 17.757 19.000 -0.534 0.000 0.819 121 A HN 0.704 nan 8.150 nan 0.000 0.448 122 Q N -0.166 119.185 119.800 -0.748 0.000 2.197 122 Q HA -0.179 4.160 4.340 -0.002 0.000 0.207 122 Q C 2.313 178.174 176.000 -0.232 0.000 0.984 122 Q CA 1.893 57.433 55.803 -0.438 0.000 0.869 122 Q CB -0.305 28.099 28.738 -0.557 0.000 0.906 122 Q HN 0.883 nan 8.270 nan 0.000 0.426 123 S N -0.380 115.124 115.700 -0.327 0.000 2.522 123 S HA 0.042 4.510 4.470 -0.002 0.000 0.227 123 S C 0.855 175.315 174.600 -0.232 0.000 0.986 123 S CA -0.146 57.900 58.200 -0.257 0.000 0.929 123 S CB -0.154 62.880 63.200 -0.275 0.000 0.769 123 S HN 0.143 nan 8.310 nan 0.000 0.529 124 L N 2.226 123.299 121.223 -0.250 0.000 2.452 124 L HA 0.310 4.649 4.340 -0.002 0.000 0.267 124 L C 0.191 177.022 176.870 -0.065 0.000 1.188 124 L CA -0.653 54.092 54.840 -0.160 0.000 0.821 124 L CB 0.206 42.188 42.059 -0.129 0.000 1.102 124 L HN 0.162 nan 8.230 nan 0.000 0.470 125 D N 1.018 121.393 120.400 -0.041 0.000 2.368 125 D HA 0.030 4.668 4.640 -0.002 0.000 0.240 125 D C -0.007 176.284 176.300 -0.014 0.000 1.169 125 D CA -0.147 53.840 54.000 -0.021 0.000 0.906 125 D CB 0.344 41.140 40.800 -0.007 0.000 1.187 125 D HN 0.318 nan 8.370 nan 0.000 0.435 126 N N 1.738 120.427 118.700 -0.019 0.000 2.294 126 N HA -0.093 4.646 4.740 -0.002 0.000 0.263 126 N C 0.566 176.079 175.510 0.005 0.000 1.281 126 N CA 0.574 53.611 53.050 -0.022 0.000 0.846 126 N CB 0.287 38.762 38.487 -0.019 0.000 1.061 126 N HN 0.331 nan 8.380 nan 0.000 0.478 127 E N -1.476 118.725 120.200 0.002 0.000 3.799 127 E HA -0.308 4.041 4.350 -0.002 0.000 0.320 127 E C -0.155 176.478 176.600 0.055 0.000 0.760 127 E CA 1.055 57.474 56.400 0.031 0.000 1.153 127 E CB -1.204 28.542 29.700 0.077 0.000 1.589 127 E HN 0.760 nan 8.360 nan 0.000 0.448 128 Q N 0.722 120.545 119.800 0.038 0.000 2.297 128 Q HA 0.270 4.609 4.340 -0.002 0.000 0.267 128 Q C -0.364 175.667 176.000 0.051 0.000 1.006 128 Q CA 0.047 55.875 55.803 0.041 0.000 0.896 128 Q CB 0.438 29.190 28.738 0.023 0.000 1.186 128 Q HN 0.305 nan 8.270 nan 0.000 0.392 129 I N 3.443 124.048 120.570 0.058 0.000 2.304 129 I HA 0.239 4.408 4.170 -0.002 0.000 0.291 129 I C 0.132 176.294 176.117 0.074 0.000 1.018 129 I CA -0.080 61.258 61.300 0.062 0.000 1.260 129 I CB 1.457 39.489 38.000 0.054 0.000 1.390 129 I HN 0.581 nan 8.210 nan 0.000 0.475 130 S N 4.551 120.315 115.700 0.106 0.000 2.903 130 S HA 0.957 5.426 4.470 -0.002 0.000 0.314 130 S C -1.528 173.175 174.600 0.172 0.000 1.177 130 S CA -0.371 57.923 58.200 0.156 0.000 0.859 130 S CB 1.935 65.288 63.200 0.254 0.000 1.265 130 S HN 0.711 nan 8.310 nan 0.000 0.584 131 A N 0.517 123.463 122.820 0.210 0.000 2.589 131 A HA 0.559 4.878 4.320 -0.002 0.000 0.296 131 A C -1.658 175.992 177.584 0.111 0.000 1.062 131 A CA -0.519 51.609 52.037 0.152 0.000 0.686 131 A CB 0.698 19.697 19.000 -0.001 0.000 1.282 131 A HN 0.798 nan 8.150 nan 0.000 0.404 132 W N 3.021 124.255 121.300 -0.110 0.000 2.261 132 W HA 0.469 5.128 4.660 -0.002 0.000 0.323 132 W C 0.748 177.185 176.519 -0.137 0.000 1.243 132 W CA 0.453 57.659 57.345 -0.233 0.000 1.210 132 W CB 1.123 30.558 29.460 -0.042 0.000 1.149 132 W HN 1.213 nan 8.180 nan 0.000 0.562 133 G N 4.416 112.750 108.800 -0.776 0.000 2.852 133 G HA2 -0.113 3.846 3.960 -0.002 0.000 0.228 133 G HA3 -0.113 3.846 3.960 -0.002 0.000 0.228 133 G C -0.221 174.502 174.900 -0.296 0.000 1.227 133 G CA -0.442 44.325 45.100 -0.556 0.000 0.854 133 G HN 0.620 nan 8.290 nan 0.000 0.573 134 I N 0.579 121.078 120.570 -0.119 0.000 2.588 134 I HA 0.230 4.398 4.170 -0.002 0.000 0.283 134 I C 0.635 176.752 176.117 -0.001 0.000 1.119 134 I CA 0.687 61.982 61.300 -0.010 0.000 1.419 134 I CB 0.786 38.824 38.000 0.062 0.000 1.394 134 I HN 0.604 nan 8.210 nan 0.000 0.562 135 E N 6.059 126.280 120.200 0.034 0.000 2.372 135 E HA 0.378 4.726 4.350 -0.002 0.000 0.279 135 E C -1.385 175.214 176.600 -0.002 0.000 0.946 135 E CA -0.812 55.617 56.400 0.048 0.000 0.769 135 E CB 1.598 31.399 29.700 0.168 0.000 1.230 135 E HN 0.423 nan 8.360 nan 0.000 0.442 136 L N 2.902 124.080 121.223 -0.074 0.000 2.490 136 L HA 0.123 4.462 4.340 -0.002 0.000 0.274 136 L C 0.635 177.461 176.870 -0.073 0.000 1.201 136 L CA 0.428 55.174 54.840 -0.157 0.000 0.869 136 L CB 0.182 42.070 42.059 -0.286 0.000 1.123 136 L HN 0.559 nan 8.230 nan 0.000 0.484 137 E N 3.126 123.277 120.200 -0.082 0.000 2.390 137 E HA 0.297 4.645 4.350 -0.002 0.000 0.261 137 E C -0.544 176.032 176.600 -0.040 0.000 1.076 137 E CA -0.129 56.251 56.400 -0.034 0.000 0.905 137 E CB 0.848 30.532 29.700 -0.027 0.000 0.984 137 E HN 0.440 nan 8.360 nan 0.000 0.427 138 R N 1.125 121.634 120.500 0.014 0.000 2.771 138 R HA 0.329 4.667 4.340 -0.002 0.000 0.274 138 R C -1.448 174.873 176.300 0.036 0.000 0.987 138 R CA -0.862 55.248 56.100 0.017 0.000 0.908 138 R CB 1.690 32.011 30.300 0.036 0.000 1.213 138 R HN 0.381 nan 8.270 nan 0.000 0.468 139 D N 1.135 121.554 120.400 0.031 0.000 2.593 139 D HA 0.206 4.845 4.640 -0.002 0.000 0.251 139 D C -0.841 175.476 176.300 0.029 0.000 1.140 139 D CA -0.415 53.605 54.000 0.034 0.000 0.855 139 D CB 0.912 41.733 40.800 0.036 0.000 1.267 139 D HN 0.439 nan 8.370 nan 0.000 0.532 140 K N 2.750 123.163 120.400 0.021 0.000 3.071 140 K HA -0.210 4.108 4.320 -0.002 0.000 0.262 140 K C 0.844 177.452 176.600 0.013 0.000 0.977 140 K CA 0.728 57.022 56.287 0.011 0.000 0.721 140 K CB -1.547 30.960 32.500 0.012 0.000 1.293 140 K HN 0.913 nan 8.250 nan 0.000 0.475 141 G N -0.268 108.541 108.800 0.015 0.000 2.184 141 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.264 141 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.264 141 G C -0.149 174.767 174.900 0.025 0.000 0.975 141 G CA 0.812 45.922 45.100 0.017 0.000 0.642 141 G HN 0.531 nan 8.290 nan 0.000 0.536 142 E N -0.092 120.126 120.200 0.031 0.000 2.191 142 E HA 0.583 4.931 4.350 -0.002 0.000 0.278 142 E C 0.538 177.156 176.600 0.031 0.000 0.972 142 E CA -0.904 55.523 56.400 0.046 0.000 0.804 142 E CB 1.507 31.245 29.700 0.063 0.000 1.110 142 E HN 0.264 nan 8.360 nan 0.000 0.394 143 L N 2.531 123.765 121.223 0.019 0.000 2.490 143 L HA 0.032 4.370 4.340 -0.002 0.000 0.274 143 L C -0.124 176.670 176.870 -0.127 0.000 1.201 143 L CA -0.212 54.560 54.840 -0.113 0.000 0.869 143 L CB 0.302 42.219 42.059 -0.235 0.000 1.123 143 L HN 0.274 nan 8.230 nan 0.000 0.484 144 V N 4.021 123.824 119.914 -0.184 0.000 2.583 144 V HA 0.171 4.290 4.120 -0.002 0.000 0.287 144 V C -0.491 175.427 176.094 -0.293 0.000 1.051 144 V CA -0.167 62.067 62.300 -0.111 0.000 1.010 144 V CB 0.897 32.687 31.823 -0.056 0.000 0.988 144 V HN 0.377 nan 8.190 nan 0.000 0.478 145 Y N 3.175 123.480 120.300 0.008 0.000 2.462 145 Y HA 0.558 5.106 4.550 -0.002 0.000 0.346 145 Y C -1.543 174.365 175.900 0.014 0.000 0.976 145 Y CA -2.250 55.858 58.100 0.013 0.000 1.044 145 Y CB 1.084 39.552 38.460 0.014 0.000 1.230 145 Y HN 0.555 nan 8.280 nan 0.000 0.455 146 P HA 0.100 nan 4.420 nan 0.000 0.268 146 P C -0.790 176.520 177.300 0.016 0.000 1.208 146 P CA -0.298 62.897 63.100 0.158 0.000 0.777 146 P CB 0.574 32.343 31.700 0.114 0.000 0.875 147 L N 1.193 122.394 121.223 -0.037 0.000 2.540 147 L HA 0.048 4.387 4.340 -0.002 0.000 0.276 147 L C 0.207 177.007 176.870 -0.116 0.000 1.212 147 L CA 0.618 55.329 54.840 -0.216 0.000 0.893 147 L CB -0.003 41.932 42.059 -0.208 0.000 1.138 147 L HN 0.374 nan 8.230 nan 0.000 0.491 148 S N 4.540 120.140 115.700 -0.167 0.000 2.532 148 S HA 0.318 4.787 4.470 -0.002 0.000 0.256 148 S C -2.389 172.161 174.600 -0.083 0.000 1.298 148 S CA -1.157 57.010 58.200 -0.055 0.000 1.166 148 S CB 1.021 64.216 63.200 -0.008 0.000 1.022 148 S HN 0.393 nan 8.310 nan 0.000 0.480 149 P HA 0.224 nan 4.420 nan 0.000 0.271 149 P C -0.468 176.866 177.300 0.055 0.000 1.220 149 P CA -0.017 63.072 63.100 -0.017 0.000 0.768 149 P CB 1.061 32.827 31.700 0.109 0.000 0.848 150 S N 3.025 118.748 115.700 0.039 0.000 2.541 150 S HA 0.526 4.994 4.470 -0.002 0.000 0.280 150 S C -1.284 173.343 174.600 0.046 0.000 1.112 150 S CA -0.783 57.448 58.200 0.052 0.000 0.925 150 S CB 0.763 63.975 63.200 0.020 0.000 1.067 150 S HN 0.300 nan 8.310 nan 0.000 0.479 151 L N 4.989 126.248 121.223 0.060 0.000 2.262 151 L HA 0.601 4.940 4.340 -0.002 0.000 0.288 151 L C -0.269 176.602 176.870 0.002 0.000 1.035 151 L CA -0.030 54.825 54.840 0.025 0.000 0.820 151 L CB 0.564 42.629 42.059 0.010 0.000 1.204 151 L HN 0.697 nan 8.230 nan 0.000 0.424 152 R N 6.010 126.505 120.500 -0.009 0.000 2.202 152 R HA 0.450 4.789 4.340 -0.002 0.000 0.334 152 R C -0.636 175.672 176.300 0.013 0.000 1.036 152 R CA -0.655 55.414 56.100 -0.052 0.000 0.878 152 R CB 0.665 30.833 30.300 -0.220 0.000 1.067 152 R HN 0.512 nan 8.270 nan 0.000 0.457 153 I N 5.589 126.164 120.570 0.008 0.000 2.441 153 I HA 0.196 4.365 4.170 -0.002 0.000 0.287 153 I C 0.422 176.561 176.117 0.037 0.000 1.049 153 I CA -0.035 61.279 61.300 0.024 0.000 1.381 153 I CB 0.203 38.211 38.000 0.014 0.000 1.409 153 I HN 0.517 nan 8.210 nan 0.000 0.523 157 I N 1.515 122.018 120.570 -0.111 0.000 2.378 157 I HA 0.534 4.703 4.170 -0.002 0.000 0.291 157 I C 0.515 176.642 176.117 0.018 0.000 0.992 157 I CA -0.506 60.810 61.300 0.027 0.000 1.154 157 I CB 1.603 39.737 38.000 0.223 0.000 1.315 157 I HN 0.601 nan 8.210 nan 0.000 0.448 158 S N 5.900 121.614 115.700 0.024 0.000 2.607 158 S HA 0.843 5.311 4.470 -0.002 0.000 0.303 158 S C -0.758 173.850 174.600 0.014 0.000 1.086 158 S CA -0.657 57.550 58.200 0.011 0.000 0.995 158 S CB 2.459 65.649 63.200 -0.016 0.000 1.084 158 S HN 0.233 nan 8.310 nan 0.000 0.507 159 V N 2.725 122.623 119.914 -0.026 0.000 2.487 159 V HA 0.517 4.636 4.120 -0.002 0.000 0.298 159 V C 0.237 176.283 176.094 -0.079 0.000 1.028 159 V CA -0.596 61.645 62.300 -0.098 0.000 0.860 159 V CB 0.868 32.629 31.823 -0.103 0.000 0.991 159 V HN 1.118 nan 8.190 nan 0.000 0.427 160 N N 3.309 121.953 118.700 -0.093 0.000 2.735 160 N HA -0.205 4.534 4.740 -0.002 0.000 0.248 160 N C 0.525 176.012 175.510 -0.039 0.000 1.083 160 N CA 1.355 54.367 53.050 -0.062 0.000 0.703 160 N CB -1.080 37.372 38.487 -0.059 0.000 1.005 160 N HN 0.989 nan 8.380 nan 0.000 0.550 161 D N -2.592 117.790 120.400 -0.031 0.000 3.039 161 D HA -0.184 4.455 4.640 -0.002 0.000 0.222 161 D C -0.897 175.391 176.300 -0.021 0.000 1.179 161 D CA 1.422 55.410 54.000 -0.019 0.000 0.880 161 D CB -0.841 39.951 40.800 -0.012 0.000 1.115 161 D HN 0.295 nan 8.370 nan 0.000 0.416 162 V N 0.926 120.825 119.914 -0.025 0.000 2.370 162 V HA 0.316 4.434 4.120 -0.002 0.000 0.279 162 V C 0.916 176.996 176.094 -0.023 0.000 1.029 162 V CA -0.704 61.582 62.300 -0.022 0.000 0.870 162 V CB 1.553 33.364 31.823 -0.019 0.000 0.984 162 V HN 0.142 nan 8.190 nan 0.000 0.451 163 R N 3.551 124.030 120.500 -0.036 0.000 2.489 163 R HA 0.106 4.445 4.340 -0.002 0.000 0.287 163 R C 0.552 176.831 176.300 -0.035 0.000 1.053 163 R CA 0.056 56.115 56.100 -0.068 0.000 1.036 163 R CB 0.554 30.782 30.300 -0.120 0.000 0.966 163 R HN 0.668 nan 8.270 nan 0.000 0.432 164 Q N 2.128 121.928 119.800 0.000 0.000 2.316 164 Q HA 0.272 4.611 4.340 -0.002 0.000 0.235 164 Q C 0.447 176.571 176.000 0.207 0.000 0.863 164 Q CA 0.724 56.599 55.803 0.120 0.000 0.939 164 Q CB 1.804 30.648 28.738 0.177 0.000 1.108 164 Q HN 0.930 nan 8.270 nan 0.000 0.522 165 G N -0.418 108.353 108.800 -0.048 0.000 2.351 165 G HA2 0.246 4.205 3.960 -0.002 0.000 0.279 165 G HA3 0.246 4.205 3.960 -0.002 0.000 0.279 165 G C -2.035 172.427 174.900 -0.730 0.000 1.297 165 G CA -0.912 43.982 45.100 -0.344 0.000 0.886 165 G HN -0.007 nan 8.290 nan 0.000 0.493 166 Y N -0.754 119.243 120.300 -0.505 0.000 2.386 166 Y HA 0.616 5.164 4.550 -0.002 0.000 0.334 166 Y C -0.075 175.699 175.900 -0.210 0.000 1.002 166 Y CA -0.767 57.207 58.100 -0.209 0.000 1.068 166 Y CB 2.228 40.642 38.460 -0.076 0.000 1.203 166 Y HN 0.601 nan 8.280 nan 0.000 0.443 167 L N 4.584 125.888 121.223 0.135 0.000 2.331 167 L HA 0.727 5.066 4.340 -0.002 0.000 0.278 167 L C -1.047 175.850 176.870 0.045 0.000 1.106 167 L CA -0.293 54.621 54.840 0.124 0.000 0.824 167 L CB 0.702 42.821 42.059 0.099 0.000 1.142 167 L HN 0.439 nan 8.230 nan 0.000 0.443 168 V N 6.438 126.338 119.914 -0.023 0.000 2.577 168 V HA 0.483 4.602 4.120 -0.002 0.000 0.303 168 V C -0.610 175.397 176.094 -0.145 0.000 1.042 168 V CA -0.525 61.752 62.300 -0.038 0.000 0.872 168 V CB 1.631 33.474 31.823 0.033 0.000 0.998 168 V HN 0.583 nan 8.190 nan 0.000 0.423 169 L N 4.280 125.420 121.223 -0.139 0.000 2.349 169 L HA 0.515 4.854 4.340 -0.002 0.000 0.278 169 L C 0.194 177.061 176.870 -0.005 0.000 0.996 169 L CA -0.149 54.594 54.840 -0.162 0.000 0.825 169 L CB 1.627 43.498 42.059 -0.313 0.000 1.243 169 L HN 0.545 nan 8.230 nan 0.000 0.412 170 N N 2.665 121.387 118.700 0.037 0.000 2.558 170 N HA 0.279 5.017 4.740 -0.002 0.000 0.233 170 N C -0.913 174.688 175.510 0.151 0.000 1.038 170 N CA -0.320 52.763 53.050 0.054 0.000 0.934 170 N CB 1.613 40.110 38.487 0.017 0.000 1.175 170 N HN 0.229 nan 8.380 nan 0.000 0.512 171 V N 1.965 121.962 119.914 0.138 0.000 2.546 171 V HA 0.080 4.198 4.120 -0.002 0.000 0.284 171 V C 0.285 176.447 176.094 0.112 0.000 1.050 171 V CA -0.256 62.103 62.300 0.098 0.000 0.981 171 V CB 1.554 33.417 31.823 0.068 0.000 0.990 171 V HN 0.560 nan 8.190 nan 0.000 0.474 172 D N 4.599 125.074 120.400 0.126 0.000 2.464 172 D HA 0.251 4.890 4.640 -0.002 0.000 0.243 172 D C 0.698 177.115 176.300 0.196 0.000 1.104 172 D CA -0.455 53.640 54.000 0.160 0.000 0.883 172 D CB 1.062 41.967 40.800 0.174 0.000 1.050 172 D HN 0.211 nan 8.370 nan 0.000 0.524 173 I N 2.568 123.251 120.570 0.187 0.000 2.353 173 I HA -0.124 4.045 4.170 -0.002 0.000 0.248 173 I C 2.044 178.270 176.117 0.180 0.000 1.119 173 I CA 0.731 62.153 61.300 0.203 0.000 1.417 173 I CB -0.679 37.446 38.000 0.208 0.000 1.078 173 I HN 0.543 nan 8.210 nan 0.000 0.421 174 E N 0.568 120.885 120.200 0.196 0.000 2.049 174 E HA -0.315 4.033 4.350 -0.002 0.000 0.198 174 E C 2.350 179.016 176.600 0.109 0.000 1.007 174 E CA 1.844 58.358 56.400 0.190 0.000 0.809 174 E CB -0.388 29.460 29.700 0.247 0.000 0.749 174 E HN 0.456 nan 8.360 nan 0.000 0.450 175 Y N 0.447 120.712 120.300 -0.059 0.000 2.114 175 Y HA -0.268 4.281 4.550 -0.002 0.000 0.282 175 Y C 2.009 177.755 175.900 -0.257 0.000 1.165 175 Y CA 1.689 59.536 58.100 -0.422 0.000 1.148 175 Y CB -0.388 37.681 38.460 -0.651 0.000 0.972 175 Y HN 0.165 nan 8.280 nan 0.000 0.504 176 L N 0.333 121.467 121.223 -0.147 0.000 2.056 176 L HA -0.161 4.178 4.340 -0.002 0.000 0.207 176 L C 2.730 179.472 176.870 -0.213 0.000 1.078 176 L CA 2.201 56.907 54.840 -0.224 0.000 0.749 176 L CB -1.213 40.856 42.059 0.017 0.000 0.901 176 L HN 0.501 nan 8.230 nan 0.000 0.433 177 S N -2.356 113.318 115.700 -0.043 0.000 2.368 177 S HA -0.158 4.311 4.470 -0.002 0.000 0.224 177 S C 2.048 176.629 174.600 -0.031 0.000 1.029 177 S CA 1.216 59.434 58.200 0.031 0.000 0.988 177 S CB -0.867 62.404 63.200 0.117 0.000 0.838 177 S HN 0.428 nan 8.310 nan 0.000 0.462 178 S N 2.005 117.653 115.700 -0.086 0.000 2.387 178 S HA -0.039 4.430 4.470 -0.002 0.000 0.230 178 S C 1.723 176.220 174.600 -0.172 0.000 1.035 178 S CA 1.417 59.559 58.200 -0.098 0.000 1.014 178 S CB -0.567 62.560 63.200 -0.122 0.000 0.836 178 S HN 0.450 nan 8.310 nan 0.000 0.466 179 L N 0.663 121.675 121.223 -0.352 0.000 2.131 179 L HA 0.194 4.532 4.340 -0.002 0.000 0.206 179 L C 1.674 178.417 176.870 -0.212 0.000 1.087 179 L CA 1.563 56.188 54.840 -0.357 0.000 0.767 179 L CB -0.142 41.553 42.059 -0.606 0.000 0.917 179 L HN 0.261 nan 8.230 nan 0.000 0.441 180 L N -1.474 119.629 121.223 -0.200 0.000 2.575 180 L HA 0.174 4.512 4.340 -0.002 0.000 0.228 180 L C 1.416 178.280 176.870 -0.011 0.000 1.075 180 L CA -0.017 54.733 54.840 -0.150 0.000 0.867 180 L CB -0.265 41.580 42.059 -0.357 0.000 1.097 180 L HN 0.182 nan 8.230 nan 0.000 0.485 181 N N -0.639 118.087 118.700 0.043 0.000 2.392 181 N HA -0.036 4.703 4.740 -0.002 0.000 0.177 181 N C -0.094 175.491 175.510 0.126 0.000 1.066 181 N CA 0.345 53.467 53.050 0.121 0.000 0.895 181 N CB 0.248 38.830 38.487 0.159 0.000 0.988 181 N HN 0.150 nan 8.380 nan 0.000 0.457 182 Y N 1.688 121.952 120.300 -0.061 0.000 2.328 182 Y HA 0.389 4.938 4.550 -0.002 0.000 0.337 182 Y C -0.325 175.492 175.900 -0.138 0.000 1.008 182 Y CA -1.738 56.259 58.100 -0.171 0.000 1.129 182 Y CB 0.849 39.157 38.460 -0.252 0.000 1.185 182 Y HN -0.114 nan 8.280 nan 0.000 0.476 183 S N 7.037 122.163 115.700 -0.957 0.000 2.520 183 S HA 0.376 4.844 4.470 -0.002 0.000 0.324 183 S C -2.443 171.506 174.600 -1.085 0.000 1.069 183 S CA -1.499 56.236 58.200 -0.775 0.000 1.121 183 S CB 1.708 64.631 63.200 -0.462 0.000 0.971 183 S HN 0.541 nan 8.310 nan 0.000 0.463 184 P HA -0.169 nan 4.420 nan 0.000 0.216 184 P C 1.962 179.065 177.300 -0.329 0.000 1.153 184 P CA 1.322 64.133 63.100 -0.481 0.000 0.858 184 P CB -0.114 31.464 31.700 -0.203 0.000 0.789 185 V N -1.265 118.463 119.914 -0.309 0.000 2.270 185 V HA -0.131 3.988 4.120 -0.002 0.000 0.245 185 V C 2.104 178.028 176.094 -0.282 0.000 1.043 185 V CA 1.625 63.781 62.300 -0.240 0.000 1.014 185 V CB -1.203 30.502 31.823 -0.197 0.000 0.645 185 V HN -0.056 nan 8.190 nan 0.000 0.447 186 R N 0.107 120.392 120.500 -0.358 0.000 2.240 186 R HA 0.023 4.361 4.340 -0.002 0.000 0.203 186 R C 0.955 176.843 176.300 -0.687 0.000 1.011 186 R CA 0.872 56.694 56.100 -0.464 0.000 1.007 186 R CB -0.443 29.643 30.300 -0.357 0.000 0.911 186 R HN 0.776 nan 8.270 nan 0.000 0.468 187 D N -0.658 119.428 120.400 -0.525 0.000 2.705 187 D HA -0.193 4.446 4.640 -0.002 0.000 0.240 187 D C -1.445 174.698 176.300 -0.262 0.000 1.137 187 D CA 0.602 54.409 54.000 -0.321 0.000 0.677 187 D CB -1.136 39.572 40.800 -0.153 0.000 1.049 187 D HN -0.010 nan 8.370 nan 0.000 0.427 188 F N 0.347 120.252 119.950 -0.074 0.000 2.480 188 F HA 0.488 5.014 4.527 -0.003 0.000 0.329 188 F C 0.753 176.606 175.800 0.089 0.000 1.091 188 F CA -0.783 57.257 58.000 0.067 0.000 0.972 188 F CB 1.501 40.508 39.000 0.011 0.000 1.150 188 F HN -0.032 nan 8.300 nan 0.000 0.467 189 H N 3.054 122.398 119.070 0.456 0.000 2.685 189 H HA 0.440 4.995 4.556 -0.002 0.000 0.286 189 H C -0.296 175.181 175.328 0.249 0.000 1.102 189 H CA -0.311 55.946 56.048 0.349 0.000 1.254 189 H CB 0.505 30.411 29.762 0.240 0.000 1.397 189 H HN 0.410 nan 8.280 nan 0.000 0.473 190 I N 2.967 123.699 120.570 0.271 0.000 2.496 190 I HA 0.047 4.215 4.170 -0.002 0.000 0.285 190 I C 0.443 176.686 176.117 0.209 0.000 1.080 190 I CA 0.251 61.669 61.300 0.195 0.000 1.404 190 I CB 0.569 38.654 38.000 0.141 0.000 1.403 190 I HN 0.543 nan 8.210 nan 0.000 0.539 191 E N 6.212 126.536 120.200 0.206 0.000 2.222 191 E HA 0.542 4.891 4.350 -0.002 0.000 0.272 191 E C -1.076 175.608 176.600 0.139 0.000 0.982 191 E CA -0.818 55.720 56.400 0.229 0.000 0.842 191 E CB 1.971 31.895 29.700 0.373 0.000 1.144 191 E HN 0.425 nan 8.360 nan 0.000 0.397 192 L N 2.384 123.680 121.223 0.123 0.000 2.282 192 L HA 0.440 4.779 4.340 -0.002 0.000 0.288 192 L C -0.846 176.013 176.870 -0.019 0.000 1.033 192 L CA -0.882 53.976 54.840 0.030 0.000 0.807 192 L CB 1.311 43.389 42.059 0.031 0.000 1.209 192 L HN 0.223 nan 8.230 nan 0.000 0.423 193 V N 3.672 123.533 119.914 -0.088 0.000 2.487 193 V HA 0.281 4.400 4.120 -0.002 0.000 0.298 193 V C 0.208 176.305 176.094 0.004 0.000 1.028 193 V CA -0.890 61.312 62.300 -0.163 0.000 0.860 193 V CB 1.965 33.582 31.823 -0.343 0.000 0.991 193 V HN 0.645 nan 8.190 nan 0.000 0.427 194 K N 2.992 123.398 120.400 0.010 0.000 2.286 194 K HA 0.084 4.403 4.320 -0.002 0.000 0.256 194 K C 1.809 178.481 176.600 0.120 0.000 0.999 194 K CA -0.049 56.255 56.287 0.028 0.000 0.908 194 K CB 0.311 32.818 32.500 0.011 0.000 0.981 194 K HN 0.914 nan 8.250 nan 0.000 0.500 195 H N 1.840 120.962 119.070 0.087 0.000 2.460 195 H HA -0.127 4.428 4.556 -0.002 0.000 0.297 195 H C 0.404 175.943 175.328 0.351 0.000 1.103 195 H CA 1.542 57.690 56.048 0.166 0.000 1.292 195 H CB 0.198 29.969 29.762 0.014 0.000 1.376 195 H HN 0.386 nan 8.280 nan 0.000 0.531 196 K N -0.367 119.845 120.400 -0.315 0.000 2.498 196 K HA 0.322 4.640 4.320 -0.002 0.000 0.207 196 K C 1.287 177.672 176.600 -0.358 0.000 1.033 196 K CA -0.178 56.031 56.287 -0.129 0.000 1.138 196 K CB -0.054 32.322 32.500 -0.207 0.000 0.860 196 K HN 0.430 nan 8.250 nan 0.000 0.490 197 G N -0.121 108.445 108.800 -0.390 0.000 2.213 197 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.236 197 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.236 197 G C -0.235 174.284 174.900 -0.635 0.000 0.991 197 G CA -0.220 44.326 45.100 -0.924 0.000 0.629 197 G HN 0.222 nan 8.290 nan 0.000 0.517 198 F N 0.438 120.282 119.950 -0.176 0.000 2.380 198 F HA 0.667 5.192 4.527 -0.003 0.000 0.325 198 F C 0.854 176.622 175.800 -0.053 0.000 1.136 198 F CA -0.842 57.141 58.000 -0.029 0.000 1.171 198 F CB 0.395 39.413 39.000 0.031 0.000 1.230 198 F HN 0.046 nan 8.300 nan 0.000 0.554 199 Y N 1.937 122.377 120.300 0.232 0.000 2.316 199 Y HA 0.258 4.807 4.550 -0.002 0.000 0.331 199 Y C 1.092 177.023 175.900 0.053 0.000 1.083 199 Y CA -0.149 58.011 58.100 0.100 0.000 1.206 199 Y CB 0.649 39.123 38.460 0.024 0.000 1.195 199 Y HN 0.445 nan 8.280 nan 0.000 0.497 200 I N 1.719 122.404 120.570 0.191 0.000 3.081 200 I HA 0.237 4.406 4.170 -0.002 0.000 0.274 200 I C 0.656 176.889 176.117 0.193 0.000 1.178 200 I CA 0.272 61.709 61.300 0.228 0.000 1.460 200 I CB 0.328 38.435 38.000 0.179 0.000 1.137 200 I HN 0.575 nan 8.210 nan 0.000 0.443 201 A N -0.171 122.743 122.820 0.158 0.000 2.547 201 A HA 0.754 5.072 4.320 -0.002 0.000 0.297 201 A C -0.702 176.979 177.584 0.162 0.000 1.056 201 A CA -0.334 51.786 52.037 0.139 0.000 0.688 201 A CB 1.941 21.033 19.000 0.153 0.000 1.282 201 A HN -0.036 nan 8.150 nan 0.000 0.400 202 S N 1.631 117.393 115.700 0.104 0.000 2.580 202 S HA 0.621 5.090 4.470 -0.002 0.000 0.281 202 S C -2.386 172.240 174.600 0.043 0.000 1.129 202 S CA -0.314 57.940 58.200 0.090 0.000 0.862 202 S CB 1.438 64.640 63.200 0.002 0.000 1.090 202 S HN 0.505 nan 8.310 nan 0.000 0.451 203 P HA -0.021 nan 4.420 nan 0.000 0.221 203 P C -0.039 177.224 177.300 -0.062 0.000 1.145 203 P CA 0.928 64.029 63.100 0.002 0.000 0.795 203 P CB -0.276 31.392 31.700 -0.053 0.000 0.775 204 D N 0.818 121.159 120.400 -0.098 0.000 2.441 204 D HA -0.013 4.626 4.640 -0.002 0.000 0.221 204 D C 1.264 177.441 176.300 -0.204 0.000 1.156 204 D CA -0.333 53.574 54.000 -0.155 0.000 0.896 204 D CB 0.274 40.958 40.800 -0.194 0.000 1.028 204 D HN -0.064 nan 8.370 nan 0.000 0.509 205 E N 2.546 122.656 120.200 -0.150 0.000 2.204 205 E HA -0.206 4.142 4.350 -0.002 0.000 0.195 205 E C 1.175 177.637 176.600 -0.231 0.000 0.990 205 E CA 1.134 57.444 56.400 -0.151 0.000 0.821 205 E CB 0.038 29.705 29.700 -0.055 0.000 0.750 205 E HN 0.481 nan 8.360 nan 0.000 0.477 206 S N 0.811 116.353 115.700 -0.264 0.000 2.447 206 S HA -0.152 4.317 4.470 -0.002 0.000 0.233 206 S C 1.924 176.116 174.600 -0.679 0.000 1.006 206 S CA 0.977 58.975 58.200 -0.338 0.000 0.957 206 S CB -0.536 62.506 63.200 -0.263 0.000 0.773 206 S HN 0.458 nan 8.310 nan 0.000 0.507 207 R N 0.495 120.495 120.500 -0.834 0.000 2.334 207 R HA 0.397 4.736 4.340 -0.002 0.000 0.216 207 R C 0.101 176.067 176.300 -0.556 0.000 0.905 207 R CA -0.263 55.107 56.100 -1.216 0.000 1.064 207 R CB -0.429 29.155 30.300 -1.193 0.000 1.046 207 R HN 0.328 nan 8.270 nan 0.000 0.508 208 L N 2.110 123.033 121.223 -0.500 0.000 2.397 208 L HA 0.148 4.486 4.340 -0.002 0.000 0.271 208 L C -0.273 176.323 176.870 -0.457 0.000 1.148 208 L CA -0.564 53.874 54.840 -0.670 0.000 0.825 208 L CB 0.088 41.364 42.059 -1.306 0.000 1.117 208 L HN 0.264 nan 8.230 nan 0.000 0.456 209 Y N 0.311 120.666 120.300 0.091 0.000 4.032 209 Y HA -0.221 4.327 4.550 -0.002 0.000 0.230 209 Y C 1.635 177.480 175.900 -0.091 0.000 1.202 209 Y CA 0.473 58.576 58.100 0.004 0.000 1.878 209 Y CB -2.543 35.911 38.460 -0.010 0.000 1.586 209 Y HN 0.777 nan 8.280 nan 0.000 0.673 210 G N 1.014 109.834 108.800 0.033 0.000 2.485 210 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.221 210 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.221 210 G C 1.336 175.783 174.900 -0.754 0.000 1.115 210 G CA 1.268 46.298 45.100 -0.115 0.000 0.751 210 G HN 0.642 nan 8.290 nan 0.000 0.567 211 D N 0.161 119.764 120.400 -1.328 0.000 2.310 211 D HA -0.063 4.576 4.640 -0.002 0.000 0.212 211 D C 1.944 178.014 176.300 -0.384 0.000 0.965 211 D CA 0.552 53.888 54.000 -1.107 0.000 0.879 211 D CB -0.009 40.301 40.800 -0.817 0.000 0.921 211 D HN 0.356 nan 8.370 nan 0.000 0.510 212 I N -0.006 120.434 120.570 -0.217 0.000 3.673 212 I HA 0.081 4.250 4.170 -0.002 0.000 0.281 212 I C 0.546 176.650 176.117 -0.022 0.000 1.182 212 I CA -0.188 61.064 61.300 -0.080 0.000 1.391 212 I CB -0.036 37.936 38.000 -0.048 0.000 1.383 212 I HN -0.117 nan 8.210 nan 0.000 0.456 213 I N 4.089 124.670 120.570 0.019 0.000 2.379 213 I HA 0.162 4.330 4.170 -0.002 0.000 0.290 213 I C -1.443 174.699 176.117 0.043 0.000 1.063 213 I CA -2.168 59.169 61.300 0.063 0.000 1.351 213 I CB 0.150 38.225 38.000 0.125 0.000 1.410 213 I HN -0.079 nan 8.210 nan 0.000 0.505 214 P HA -0.080 nan 4.420 nan 0.000 0.219 214 P C 0.866 178.196 177.300 0.050 0.000 1.150 214 P CA 1.014 64.132 63.100 0.030 0.000 0.814 214 P CB 0.347 32.064 31.700 0.028 0.000 0.787 215 E N -0.456 119.784 120.200 0.066 0.000 2.526 215 E HA -0.027 4.322 4.350 -0.002 0.000 0.198 215 E C 1.042 177.723 176.600 0.135 0.000 1.091 215 E CA 0.440 56.887 56.400 0.079 0.000 0.880 215 E CB -0.242 29.501 29.700 0.073 0.000 0.873 215 E HN 0.361 nan 8.360 nan 0.000 0.527 216 R N -0.517 120.082 120.500 0.165 0.000 2.565 216 R HA 0.081 4.420 4.340 -0.002 0.000 0.347 216 R C 1.791 178.265 176.300 0.291 0.000 1.010 216 R CA 0.310 56.610 56.100 0.332 0.000 1.126 216 R CB 0.419 30.895 30.300 0.293 0.000 1.331 216 R HN 0.033 nan 8.270 nan 0.000 0.552 217 S N 1.275 117.066 115.700 0.152 0.000 2.440 217 S HA -0.241 4.228 4.470 -0.002 0.000 0.240 217 S C 1.823 176.544 174.600 0.202 0.000 1.014 217 S CA 1.179 59.490 58.200 0.185 0.000 0.980 217 S CB -0.067 63.192 63.200 0.098 0.000 0.775 217 S HN 0.368 nan 8.310 nan 0.000 0.499 218 Q N 0.265 120.065 119.800 0.001 0.000 2.425 218 Q HA 0.140 4.479 4.340 -0.002 0.000 0.204 218 Q C -0.235 175.581 176.000 -0.306 0.000 0.933 218 Q CA 0.164 55.844 55.803 -0.205 0.000 0.939 218 Q CB -0.642 27.883 28.738 -0.356 0.000 1.044 218 Q HN 0.601 nan 8.270 nan 0.000 0.513 219 F N 2.925 122.934 119.950 0.098 0.000 2.626 219 F HA 0.312 4.838 4.527 -0.002 0.000 0.353 219 F C 0.197 176.137 175.800 0.233 0.000 1.230 219 F CA -0.524 57.542 58.000 0.111 0.000 1.298 219 F CB -0.086 38.958 39.000 0.072 0.000 1.670 219 F HN 0.012 nan 8.300 nan 0.000 0.633 220 N N 1.208 119.955 118.700 0.078 0.000 2.410 220 N HA 0.063 4.802 4.740 -0.002 0.000 0.287 220 N C 0.792 176.149 175.510 -0.255 0.000 1.044 220 N CA -0.439 52.443 53.050 -0.281 0.000 0.881 220 N CB 0.685 38.740 38.487 -0.721 0.000 1.405 220 N HN 0.312 nan 8.380 nan 0.000 0.490 221 F N 3.210 122.928 119.950 -0.387 0.000 2.141 221 F HA -0.319 4.207 4.527 -0.001 0.000 0.300 221 F C 2.458 178.011 175.800 -0.412 0.000 1.079 221 F CA 2.517 60.341 58.000 -0.293 0.000 1.264 221 F CB 0.091 38.882 39.000 -0.348 0.000 1.011 221 F HN 0.650 nan 8.300 nan 0.000 0.487 222 S N -0.784 114.485 115.700 -0.718 0.000 2.423 222 S HA -0.143 4.325 4.470 -0.002 0.000 0.231 222 S C 1.083 175.471 174.600 -0.355 0.000 1.014 222 S CA 0.557 58.382 58.200 -0.624 0.000 0.965 222 S CB -0.734 61.888 63.200 -0.963 0.000 0.785 222 S HN 0.486 nan 8.310 nan 0.000 0.495 226 P HA 0.054 nan 4.420 nan 0.000 0.240 226 P C 0.450 177.789 177.300 0.064 0.000 1.190 226 P CA 1.057 64.154 63.100 -0.005 0.000 0.781 226 P CB 0.719 32.386 31.700 -0.054 0.000 0.931 227 D N -0.655 119.776 120.400 0.052 0.000 2.355 227 D HA 0.134 4.773 4.640 -0.002 0.000 0.206 227 D C 1.966 178.291 176.300 0.041 0.000 1.010 227 D CA 0.383 54.406 54.000 0.039 0.000 0.875 227 D CB 0.161 40.970 40.800 0.015 0.000 0.966 227 D HN 0.221 nan 8.370 nan 0.000 0.512 228 I N -0.014 120.600 120.570 0.074 0.000 2.585 228 I HA -0.077 4.092 4.170 -0.002 0.000 0.254 228 I C 2.414 178.552 176.117 0.035 0.000 1.129 228 I CA 0.120 61.442 61.300 0.038 0.000 1.455 228 I CB 0.114 38.143 38.000 0.048 0.000 1.111 228 I HN 0.105 nan 8.210 nan 0.000 0.433 229 W N 3.875 125.193 121.300 0.029 0.000 2.290 229 W HA -0.227 4.432 4.660 -0.002 0.000 0.318 229 W C -0.947 175.475 176.519 -0.162 0.000 1.248 229 W CA 2.136 59.486 57.345 0.009 0.000 1.263 229 W CB -1.482 28.032 29.460 0.091 0.000 1.147 229 W HN 0.082 nan 8.180 nan 0.000 0.494 230 P HA -0.168 nan 4.420 nan 0.000 0.216 230 P C 1.460 178.534 177.300 -0.377 0.000 1.150 230 P CA 2.249 65.158 63.100 -0.318 0.000 0.837 230 P CB -0.384 31.241 31.700 -0.124 0.000 0.786 231 R N -0.720 119.572 120.500 -0.348 0.000 2.115 231 R HA -0.039 4.299 4.340 -0.002 0.000 0.230 231 R C 2.085 178.034 176.300 -0.586 0.000 1.111 231 R CA 1.020 56.912 56.100 -0.347 0.000 0.976 231 R CB -1.107 29.050 30.300 -0.237 0.000 0.870 231 R HN 0.124 nan 8.270 nan 0.000 0.445 232 V N 0.573 119.916 119.914 -0.952 0.000 2.295 232 V HA -0.211 3.907 4.120 -0.002 0.000 0.246 232 V C 2.366 177.951 176.094 -0.848 0.000 1.049 232 V CA 1.582 63.236 62.300 -1.078 0.000 1.024 232 V CB -0.356 30.751 31.823 -1.194 0.000 0.648 232 V HN 0.101 nan 8.190 nan 0.000 0.447 233 V N 1.015 120.338 119.914 -0.985 0.000 2.332 233 V HA -0.238 3.881 4.120 -0.002 0.000 0.248 233 V C 2.618 178.518 176.094 -0.324 0.000 1.055 233 V CA 2.507 64.395 62.300 -0.688 0.000 1.038 233 V CB -0.715 30.651 31.823 -0.763 0.000 0.651 233 V HN 0.767 nan 8.190 nan 0.000 0.450 234 S N -0.938 114.594 115.700 -0.281 0.000 2.398 234 S HA 0.053 4.521 4.470 -0.002 0.000 0.220 234 S C 0.819 175.374 174.600 -0.075 0.000 1.046 234 S CA -0.128 57.984 58.200 -0.146 0.000 0.953 234 S CB -0.267 62.858 63.200 -0.125 0.000 0.856 234 S HN 0.657 nan 8.310 nan 0.000 0.506 235 E N 0.992 121.166 120.200 -0.043 0.000 2.373 235 E HA 0.201 4.549 4.350 -0.002 0.000 0.263 235 E C 0.446 177.091 176.600 0.075 0.000 1.073 235 E CA -0.336 56.091 56.400 0.046 0.000 0.894 235 E CB 0.479 30.267 29.700 0.147 0.000 1.008 235 E HN 0.201 nan 8.360 nan 0.000 0.420 236 Q N 0.905 120.737 119.800 0.055 0.000 2.245 236 Q HA 0.086 4.425 4.340 -0.002 0.000 0.201 236 Q C -0.719 175.316 176.000 0.058 0.000 0.955 236 Q CA 0.745 56.575 55.803 0.046 0.000 0.870 236 Q CB 0.539 29.286 28.738 0.015 0.000 0.945 236 Q HN 0.533 nan 8.270 nan 0.000 0.461 237 A N -2.189 120.651 122.820 0.035 0.000 2.583 237 A HA 0.698 5.017 4.320 -0.002 0.000 0.298 237 A C -0.393 177.012 177.584 -0.298 0.000 1.055 237 A CA -0.206 51.754 52.037 -0.128 0.000 0.714 237 A CB 0.788 19.713 19.000 -0.124 0.000 1.277 237 A HN 0.224 nan 8.150 nan 0.000 0.406 238 G N -0.379 107.876 108.800 -0.908 0.000 2.427 238 G HA2 0.763 4.721 3.960 -0.002 0.000 0.306 238 G HA3 0.763 4.721 3.960 -0.002 0.000 0.306 238 G C -1.380 172.863 174.900 -1.095 0.000 1.280 238 G CA 0.362 44.991 45.100 -0.785 0.000 0.837 238 G HN 2.250 nan 8.290 nan 0.000 0.482 239 Y N -1.399 118.571 120.300 -0.550 0.000 2.625 239 Y HA 0.860 5.409 4.550 -0.003 0.000 0.338 239 Y C -0.621 175.345 175.900 0.110 0.000 1.123 239 Y CA -0.908 57.054 58.100 -0.230 0.000 1.046 239 Y CB 1.889 40.240 38.460 -0.181 0.000 1.299 239 Y HN 1.057 nan 8.280 nan 0.000 0.464 240 S N 1.888 117.682 115.700 0.155 0.000 2.548 240 S HA 0.516 4.985 4.470 -0.002 0.000 0.276 240 S C -2.461 172.293 174.600 0.255 0.000 1.129 240 S CA -0.474 57.758 58.200 0.053 0.000 0.931 240 S CB 1.015 64.282 63.200 0.111 0.000 1.068 240 S HN 0.806 nan 8.310 nan 0.000 0.480 241 Y N 3.720 124.069 120.300 0.081 0.000 2.341 241 Y HA 0.500 5.049 4.550 -0.002 0.000 0.338 241 Y C 0.971 176.922 175.900 0.084 0.000 0.965 241 Y CA -0.333 57.848 58.100 0.134 0.000 1.108 241 Y CB 1.958 40.533 38.460 0.192 0.000 1.180 241 Y HN 0.736 nan 8.280 nan 0.000 0.458 242 S N 2.207 117.563 115.700 -0.572 0.000 2.456 242 S HA 0.202 4.671 4.470 -0.002 0.000 0.224 242 S C 1.024 175.421 174.600 -0.338 0.000 1.035 242 S CA 0.500 58.505 58.200 -0.325 0.000 0.940 242 S CB -0.108 63.031 63.200 -0.102 0.000 0.799 242 S HN 0.873 nan 8.310 nan 0.000 0.508 243 G N 0.919 109.415 108.800 -0.506 0.000 3.818 243 G HA2 0.517 4.476 3.960 -0.002 0.000 0.338 243 G HA3 0.517 4.476 3.960 -0.002 0.000 0.338 243 G C 0.176 174.854 174.900 -0.371 0.000 1.318 243 G CA -0.375 44.072 45.100 -1.088 0.000 1.242 243 G HN 0.183 nan 8.290 nan 0.000 0.493 244 E N 0.329 120.441 120.200 -0.147 0.000 2.330 244 E HA 0.090 4.439 4.350 -0.002 0.000 0.200 244 E C -0.186 176.459 176.600 0.076 0.000 0.922 244 E CA 0.536 56.967 56.400 0.051 0.000 0.935 244 E CB 0.639 30.436 29.700 0.162 0.000 0.917 244 E HN 0.577 nan 8.360 nan 0.000 0.491 245 H N -0.588 118.522 119.070 0.067 0.000 2.600 245 H HA 0.396 4.950 4.556 -0.003 0.000 0.357 245 H C -0.940 174.520 175.328 0.221 0.000 1.106 245 H CA -0.756 55.383 56.048 0.152 0.000 1.193 245 H CB 1.962 31.808 29.762 0.141 0.000 1.594 245 H HN -0.086 nan 8.280 nan 0.000 0.526 246 L N 4.129 125.583 121.223 0.385 0.000 2.275 246 L HA 0.438 4.777 4.340 -0.002 0.000 0.288 246 L C -1.312 175.705 176.870 0.243 0.000 1.046 246 L CA -0.226 54.843 54.840 0.382 0.000 0.805 246 L CB 0.280 42.505 42.059 0.277 0.000 1.193 246 L HN 0.507 nan 8.230 nan 0.000 0.426 247 I N 5.674 126.386 120.570 0.236 0.000 2.382 247 I HA 0.562 4.730 4.170 -0.002 0.000 0.286 247 I C 0.014 176.293 176.117 0.270 0.000 1.002 247 I CA -0.536 60.890 61.300 0.210 0.000 1.135 247 I CB 1.076 39.167 38.000 0.151 0.000 1.288 247 I HN 0.780 nan 8.210 nan 0.000 0.448 248 A N 7.493 130.394 122.820 0.136 0.000 2.330 248 A HA 0.932 5.250 4.320 -0.002 0.000 0.327 248 A C -0.917 176.676 177.584 0.016 0.000 1.155 248 A CA -0.364 51.657 52.037 -0.025 0.000 0.803 248 A CB 1.046 19.937 19.000 -0.182 0.000 1.208 248 A HN 0.570 nan 8.150 nan 0.000 0.477 249 F N 0.312 120.247 119.950 -0.024 0.000 2.613 249 F HA 0.873 5.399 4.527 -0.002 0.000 0.314 249 F C -0.092 175.670 175.800 -0.062 0.000 1.075 249 F CA -0.585 57.373 58.000 -0.071 0.000 0.945 249 F CB 1.652 40.575 39.000 -0.128 0.000 1.310 249 F HN 0.754 nan 8.300 nan 0.000 0.467 250 S N 0.281 116.065 115.700 0.141 0.000 2.588 250 S HA 0.830 5.299 4.470 -0.002 0.000 0.269 250 S C -1.618 173.054 174.600 0.120 0.000 1.157 250 S CA -0.767 57.490 58.200 0.094 0.000 0.824 250 S CB 1.452 64.648 63.200 -0.006 0.000 1.126 250 S HN 0.844 nan 8.310 nan 0.000 0.464 251 S N 0.878 116.635 115.700 0.095 0.000 2.536 251 S HA 0.857 5.326 4.470 -0.002 0.000 0.298 251 S C -0.365 174.219 174.600 -0.026 0.000 1.083 251 S CA -0.751 57.478 58.200 0.048 0.000 0.995 251 S CB 0.971 64.226 63.200 0.091 0.000 1.058 251 S HN 1.034 nan 8.310 nan 0.000 0.488 252 I N -1.170 119.350 120.570 -0.083 0.000 3.074 252 I HA 0.657 4.826 4.170 -0.002 0.000 0.310 252 I C -1.164 174.921 176.117 -0.053 0.000 1.153 252 I CA -1.076 60.188 61.300 -0.061 0.000 0.993 252 I CB 2.081 40.031 38.000 -0.083 0.000 1.237 252 I HN 0.422 nan 8.210 nan 0.000 0.443 253 K N 2.766 123.169 120.400 0.006 0.000 2.265 253 K HA 0.397 4.715 4.320 -0.002 0.000 0.267 253 K C -1.998 174.686 176.600 0.140 0.000 0.994 253 K CA -0.492 55.812 56.287 0.029 0.000 0.860 253 K CB 1.273 33.784 32.500 0.018 0.000 1.099 253 K HN 0.645 nan 8.250 nan 0.000 0.448 254 F N 6.988 126.905 119.950 -0.057 0.000 2.451 254 F HA 0.174 4.700 4.527 -0.002 0.000 0.367 254 F C 0.535 176.338 175.800 0.005 0.000 1.100 254 F CA -0.523 57.472 58.000 -0.009 0.000 1.171 254 F CB -0.341 38.646 39.000 -0.020 0.000 1.405 254 F HN 0.519 nan 8.300 nan 0.000 0.482 255 V N 0.538 120.357 119.914 -0.158 0.000 0.558 255 V HA -0.400 3.718 4.120 -0.002 0.000 0.092 255 V C 1.129 177.163 176.094 -0.101 0.000 2.022 255 V CA 1.795 63.982 62.300 -0.187 0.000 3.478 255 V CB -2.185 29.434 31.823 -0.339 0.000 0.770 255 V HN 0.888 nan 8.190 nan 0.000 0.801 256 S N 1.416 117.040 115.700 -0.126 0.000 2.589 256 S HA 0.266 4.735 4.470 -0.002 0.000 0.265 256 S C 0.502 175.046 174.600 -0.093 0.000 1.342 256 S CA 0.479 58.612 58.200 -0.111 0.000 1.005 256 S CB 0.746 63.839 63.200 -0.179 0.000 0.909 256 S HN 0.579 nan 8.310 nan 0.000 0.555 257 N N 0.462 119.099 118.700 -0.106 0.000 2.463 257 N HA 0.012 4.751 4.740 -0.002 0.000 0.181 257 N C -0.377 175.052 175.510 -0.134 0.000 1.078 257 N CA 0.290 53.288 53.050 -0.087 0.000 0.902 257 N CB 0.024 38.482 38.487 -0.049 0.000 0.970 257 N HN 0.591 nan 8.380 nan 0.000 0.451 258 E N 2.288 122.370 120.200 -0.197 0.000 2.376 258 E HA 0.068 4.417 4.350 -0.002 0.000 0.266 258 E C -2.144 174.363 176.600 -0.154 0.000 1.009 258 E CA -1.545 54.717 56.400 -0.230 0.000 0.902 258 E CB 0.131 29.665 29.700 -0.278 0.000 0.972 258 E HN 0.207 nan 8.360 nan 0.000 0.439 259 P HA 0.045 nan 4.420 nan 0.000 0.268 259 P C -0.490 176.601 177.300 -0.348 0.000 1.205 259 P CA -0.316 62.647 63.100 -0.229 0.000 0.771 259 P CB 0.569 32.127 31.700 -0.237 0.000 0.858 260 L N 4.224 125.230 121.223 -0.363 0.000 2.356 260 L HA 0.399 4.737 4.340 -0.002 0.000 0.277 260 L C -0.444 176.174 176.870 -0.420 0.000 0.996 260 L CA -0.531 54.102 54.840 -0.344 0.000 0.822 260 L CB 0.859 42.810 42.059 -0.179 0.000 1.256 260 L HN 0.354 nan 8.230 nan 0.000 0.413 261 H N 5.672 124.683 119.070 -0.097 0.000 2.489 261 H HA 0.437 4.992 4.556 -0.002 0.000 0.322 261 H C -0.918 174.329 175.328 -0.136 0.000 1.091 261 H CA -0.640 55.333 56.048 -0.126 0.000 1.291 261 H CB 1.709 31.374 29.762 -0.162 0.000 1.436 261 H HN 0.383 nan 8.280 nan 0.000 0.480 262 L N 4.765 125.993 121.223 0.008 0.000 2.272 262 L HA 0.241 4.579 4.340 -0.002 0.000 0.289 262 L C -0.134 176.752 176.870 0.027 0.000 1.032 262 L CA -0.140 54.690 54.840 -0.017 0.000 0.810 262 L CB 0.827 42.858 42.059 -0.047 0.000 1.205 262 L HN 0.455 nan 8.230 nan 0.000 0.422 263 I N 5.149 125.746 120.570 0.046 0.000 2.436 263 I HA 0.399 4.568 4.170 -0.002 0.000 0.289 263 I C -0.175 176.016 176.117 0.123 0.000 1.010 263 I CA -0.446 60.909 61.300 0.091 0.000 1.098 263 I CB 1.825 39.892 38.000 0.110 0.000 1.266 263 I HN 0.430 nan 8.210 nan 0.000 0.434 264 I N 5.254 125.869 120.570 0.076 0.000 2.330 264 I HA 0.248 4.417 4.170 -0.002 0.000 0.289 264 I C -0.449 175.739 176.117 0.118 0.000 1.001 264 I CA -0.251 61.078 61.300 0.049 0.000 1.193 264 I CB 1.465 39.342 38.000 -0.204 0.000 1.345 264 I HN 0.419 nan 8.210 nan 0.000 0.461 265 D N 8.483 129.009 120.400 0.210 0.000 2.462 265 D HA 0.446 5.084 4.640 -0.002 0.000 0.245 265 D C -1.160 175.308 176.300 0.281 0.000 1.122 265 D CA -0.243 53.918 54.000 0.268 0.000 0.864 265 D CB 1.088 42.098 40.800 0.350 0.000 1.098 265 D HN 0.322 nan 8.370 nan 0.000 0.541 266 L N 2.868 124.237 121.223 0.243 0.000 2.313 266 L HA 0.384 4.723 4.340 -0.002 0.000 0.283 266 L C 0.895 177.786 176.870 0.035 0.000 1.013 266 L CA -0.899 54.044 54.840 0.173 0.000 0.816 266 L CB 1.784 43.945 42.059 0.169 0.000 1.236 266 L HN 0.384 nan 8.230 nan 0.000 0.419 267 S N 1.317 116.948 115.700 -0.115 0.000 2.580 267 S HA 0.084 4.553 4.470 -0.002 0.000 0.266 267 S C 0.987 175.511 174.600 -0.126 0.000 1.354 267 S CA -0.559 57.412 58.200 -0.381 0.000 1.008 267 S CB 0.724 63.777 63.200 -0.244 0.000 0.898 267 S HN 0.628 nan 8.310 nan 0.000 0.555 268 N N 1.342 119.983 118.700 -0.099 0.000 2.061 268 N HA -0.186 4.553 4.740 -0.002 0.000 0.193 268 N C 1.666 177.183 175.510 0.011 0.000 1.030 268 N CA 1.828 54.892 53.050 0.024 0.000 0.856 268 N CB -0.667 37.849 38.487 0.048 0.000 1.023 268 N HN 0.906 nan 8.380 nan 0.000 0.424 269 E N 0.669 120.863 120.200 -0.011 0.000 2.118 269 E HA -0.189 4.160 4.350 -0.002 0.000 0.195 269 E C 1.554 178.159 176.600 0.008 0.000 0.992 269 E CA 1.016 57.416 56.400 0.000 0.000 0.804 269 E CB 0.082 29.780 29.700 -0.004 0.000 0.741 269 E HN 0.482 nan 8.360 nan 0.000 0.458 270 Q N -0.143 119.664 119.800 0.012 0.000 2.187 270 Q HA -0.044 4.294 4.340 -0.002 0.000 0.199 270 Q C 2.344 178.373 176.000 0.048 0.000 0.957 270 Q CA 0.603 56.428 55.803 0.038 0.000 0.857 270 Q CB 0.131 28.908 28.738 0.065 0.000 0.929 270 Q HN 0.333 nan 8.270 nan 0.000 0.453 271 L N -0.008 121.240 121.223 0.042 0.000 2.201 271 L HA -0.153 4.185 4.340 -0.002 0.000 0.212 271 L C 2.300 179.176 176.870 0.011 0.000 1.105 271 L CA 0.724 55.583 54.840 0.032 0.000 0.775 271 L CB -0.110 41.959 42.059 0.016 0.000 0.913 271 L HN 0.121 nan 8.230 nan 0.000 0.440 272 S N -0.409 115.298 115.700 0.012 0.000 2.371 272 S HA -0.120 4.349 4.470 -0.002 0.000 0.224 272 S C 1.866 176.467 174.600 0.002 0.000 1.029 272 S CA 0.933 59.136 58.200 0.005 0.000 0.978 272 S CB -0.025 63.180 63.200 0.008 0.000 0.833 272 S HN 0.356 nan 8.310 nan 0.000 0.466 273 K N 1.217 121.620 120.400 0.005 0.000 2.152 273 K HA -0.041 4.278 4.320 -0.002 0.000 0.206 273 K C 1.730 178.324 176.600 -0.008 0.000 1.048 273 K CA 0.802 57.089 56.287 0.000 0.000 0.933 273 K CB -0.209 32.294 32.500 0.005 0.000 0.721 273 K HN 0.264 nan 8.250 nan 0.000 0.447 274 R N 0.907 121.402 120.500 -0.008 0.000 2.395 274 R HA 0.011 4.349 4.340 -0.002 0.000 0.203 274 R C 0.466 176.749 176.300 -0.029 0.000 1.076 274 R CA 0.118 56.204 56.100 -0.024 0.000 1.059 274 R CB -0.158 30.134 30.300 -0.014 0.000 0.860 274 R HN 0.063 nan 8.270 nan 0.000 0.476 275 A N 1.495 124.301 122.820 -0.022 0.000 2.906 275 A HA 0.138 4.457 4.320 -0.002 0.000 0.289 275 A C 0.081 177.651 177.584 -0.024 0.000 1.675 275 A CA 0.261 52.285 52.037 -0.022 0.000 1.372 275 A CB 0.091 19.081 19.000 -0.017 0.000 1.091 275 A HN 0.088 nan 8.150 nan 0.000 0.579 276 T N 0.638 115.172 114.554 -0.032 0.000 2.831 276 T HA 0.679 5.028 4.350 -0.002 0.000 0.287 276 T C -0.583 174.094 174.700 -0.038 0.000 1.070 276 T CA -0.679 61.400 62.100 -0.035 0.000 1.010 276 T CB 1.189 70.031 68.868 -0.044 0.000 1.264 276 T HN 0.648 nan 8.240 nan 0.000 0.532 277 R N 0.430 120.908 120.500 -0.037 0.000 2.799 277 R HA 0.281 4.619 4.340 -0.002 0.000 0.270 277 R C 0.167 176.444 176.300 -0.039 0.000 1.010 277 R CA -0.336 55.743 56.100 -0.035 0.000 0.916 277 R CB 1.677 31.962 30.300 -0.026 0.000 1.228 277 R HN 0.947 nan 8.270 nan 0.000 0.469 278 D N 1.846 122.223 120.400 -0.038 0.000 2.347 278 D HA -0.113 4.526 4.640 -0.002 0.000 0.215 278 D C 1.443 177.724 176.300 -0.032 0.000 0.976 278 D CA 0.447 54.422 54.000 -0.041 0.000 0.884 278 D CB 0.208 40.983 40.800 -0.041 0.000 0.915 278 D HN 0.456 nan 8.370 nan 0.000 0.526 279 I N 1.489 122.044 120.570 -0.025 0.000 2.657 279 I HA -0.173 3.995 4.170 -0.002 0.000 0.261 279 I C -0.179 175.928 176.117 -0.016 0.000 1.212 279 I CA 0.741 62.030 61.300 -0.018 0.000 1.453 279 I CB -0.653 37.339 38.000 -0.014 0.000 1.092 279 I HN -0.073 nan 8.210 nan 0.000 0.452 280 N N 1.843 120.530 118.700 -0.021 0.000 3.050 280 N HA 0.030 4.768 4.740 -0.002 0.000 0.289 280 N C -0.198 175.298 175.510 -0.024 0.000 1.209 280 N CA -0.259 52.780 53.050 -0.017 0.000 1.154 280 N CB -0.189 38.285 38.487 -0.021 0.000 1.444 280 N HN 0.302 nan 8.380 nan 0.000 0.529 281 D N 0.000 120.389 120.400 -0.018 0.000 6.856 281 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 281 D CA 0.000 53.984 54.000 -0.026 0.000 0.868 281 D CB 0.000 40.789 40.800 -0.018 0.000 0.688 281 D HN 0.000 nan 8.370 nan 0.000 0.683