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 1cl8_1_A DATA FIRST_RESID 17 DATA SEQUENCE SQGVIGIFGD YAKAHDLAVG EVSKLVKKAL SNEYPQLSFR YRDSIKKTEI DATA SEQUENCE NEALKKIDPD LGGTLFVSNS SIKPDGGIVE VKDDYGEWRV VLVAEAKHQG DATA SEQUENCE KDIINIRNGL LVGKRGDQDL MAAGNAIERS HKNISEIANF MLSESHFPYV DATA SEQUENCE LFLEGSNFLT ENISITRPDG RVVNLEYNSG ILNRLDRLTA ANYGMPINSN DATA SEQUENCE LCINKFVNHK DKSIMLQAAS IYTQGDGREW DSKIMFEIMF DISTTSLRVL DATA SEQUENCE GRDLFEQLTS K 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 17 S HA 0.000 nan 4.470 nan 0.000 0.327 17 S C 0.000 174.613 174.600 0.021 0.000 1.055 17 S CA 0.000 58.222 58.200 0.036 0.000 1.107 17 S CB 0.000 63.226 63.200 0.044 0.000 0.593 18 Q N 1.461 121.272 119.800 0.019 0.000 2.244 18 Q HA 0.362 4.702 4.340 0.000 0.000 0.278 18 Q C 1.071 177.063 176.000 -0.014 0.000 1.093 18 Q CA 1.628 57.438 55.803 0.012 0.000 0.916 18 Q CB -0.395 28.361 28.738 0.030 0.000 1.159 18 Q HN 1.078 nan 8.270 nan 0.000 0.384 19 G N 3.112 111.906 108.800 -0.009 0.000 2.591 19 G HA2 -0.386 3.574 3.960 0.000 0.000 0.298 19 G HA3 -0.386 3.574 3.960 0.000 0.000 0.298 19 G C 0.705 175.598 174.900 -0.011 0.000 1.195 19 G CA 1.095 46.184 45.100 -0.018 0.000 0.989 19 G HN 1.111 nan 8.290 nan 0.000 0.551 20 V N -1.000 118.896 119.914 -0.030 0.000 3.461 20 V HA 0.338 4.458 4.120 0.000 0.000 0.267 20 V C 2.646 178.758 176.094 0.031 0.000 1.186 20 V CA 1.930 64.252 62.300 0.036 0.000 1.154 20 V CB -0.155 31.713 31.823 0.076 0.000 0.802 20 V HN 0.574 nan 8.190 nan 0.000 0.474 21 I N 2.932 123.442 120.570 -0.101 0.000 2.454 21 I HA -0.032 4.138 4.170 0.000 0.000 0.254 21 I C 2.552 178.727 176.117 0.097 0.000 1.156 21 I CA 1.743 62.991 61.300 -0.086 0.000 1.433 21 I CB -1.076 36.779 38.000 -0.242 0.000 1.082 21 I HN 0.390 nan 8.210 nan 0.000 0.432 22 G N 0.326 109.163 108.800 0.063 0.000 2.430 22 G HA2 -0.085 3.875 3.960 0.000 0.000 0.216 22 G HA3 -0.085 3.875 3.960 0.000 0.000 0.216 22 G C 1.593 176.527 174.900 0.058 0.000 1.146 22 G CA 0.238 45.377 45.100 0.065 0.000 0.793 22 G HN 0.215 nan 8.290 nan 0.000 0.537 23 I N 0.432 121.050 120.570 0.081 0.000 2.163 23 I HA -0.001 4.169 4.170 0.000 0.000 0.240 23 I C 2.458 178.569 176.117 -0.010 0.000 1.081 23 I CA 0.813 62.138 61.300 0.042 0.000 1.353 23 I CB -1.376 36.658 38.000 0.056 0.000 1.054 23 I HN 0.047 nan 8.210 nan 0.000 0.407 24 F N 1.656 121.469 119.950 -0.229 0.000 2.171 24 F HA -0.089 4.438 4.527 0.000 0.000 0.300 24 F C 2.665 178.110 175.800 -0.592 0.000 1.090 24 F CA 1.415 59.148 58.000 -0.445 0.000 1.293 24 F CB -1.347 37.267 39.000 -0.643 0.000 1.013 24 F HN 0.085 nan 8.300 nan 0.000 0.486 25 G N -0.861 107.781 108.800 -0.263 0.000 2.422 25 G HA2 -0.310 3.651 3.960 0.000 0.000 0.218 25 G HA3 -0.310 3.651 3.960 0.000 0.000 0.218 25 G C 1.291 176.149 174.900 -0.069 0.000 1.146 25 G CA 1.169 46.177 45.100 -0.152 0.000 0.769 25 G HN 0.353 nan 8.290 nan 0.000 0.547 26 D N -1.275 119.103 120.400 -0.036 0.000 2.178 26 D HA -0.123 4.517 4.640 0.000 0.000 0.202 26 D C 1.922 178.201 176.300 -0.035 0.000 0.974 26 D CA 0.429 54.412 54.000 -0.028 0.000 0.841 26 D CB -0.189 40.600 40.800 -0.018 0.000 0.953 26 D HN 0.338 nan 8.370 nan 0.000 0.478 27 Y N 0.643 120.845 120.300 -0.164 0.000 2.200 27 Y HA -0.050 4.500 4.550 0.000 0.000 0.290 27 Y C 2.121 177.988 175.900 -0.055 0.000 1.137 27 Y CA 1.734 59.758 58.100 -0.126 0.000 1.163 27 Y CB -0.534 37.795 38.460 -0.220 0.000 0.988 27 Y HN 0.019 nan 8.280 nan 0.000 0.518 28 A N 0.310 123.081 122.820 -0.081 0.000 1.933 28 A HA -0.193 4.127 4.320 0.000 0.000 0.218 28 A C 2.148 179.664 177.584 -0.113 0.000 1.175 28 A CA 1.937 53.908 52.037 -0.110 0.000 0.628 28 A CB -0.686 18.264 19.000 -0.083 0.000 0.814 28 A HN 0.457 nan 8.150 nan 0.000 0.444 29 K N 0.531 120.873 120.400 -0.098 0.000 2.057 29 K HA 0.027 4.347 4.320 0.000 0.000 0.207 29 K C 1.896 178.406 176.600 -0.150 0.000 1.049 29 K CA 1.877 58.113 56.287 -0.085 0.000 0.931 29 K CB -0.649 31.819 32.500 -0.054 0.000 0.714 29 K HN 0.269 nan 8.250 nan 0.000 0.440 30 A N 0.128 122.801 122.820 -0.246 0.000 1.972 30 A HA -0.132 4.188 4.320 0.000 0.000 0.219 30 A C 1.552 178.812 177.584 -0.539 0.000 1.169 30 A CA 1.550 53.349 52.037 -0.397 0.000 0.635 30 A CB -0.665 18.030 19.000 -0.507 0.000 0.810 30 A HN 0.545 nan 8.150 nan 0.000 0.446 31 H N -1.908 116.980 119.070 -0.303 0.000 2.586 31 H HA 0.101 4.657 4.556 -0.000 0.000 0.273 31 H C -0.087 175.134 175.328 -0.178 0.000 0.997 31 H CA 0.462 56.343 56.048 -0.278 0.000 1.177 31 H CB 0.141 29.644 29.762 -0.431 0.000 1.471 31 H HN 0.562 nan 8.280 nan 0.000 0.538 32 D N 1.086 121.447 120.400 -0.066 0.000 2.697 32 D HA -0.181 4.459 4.640 0.000 0.000 0.235 32 D C -0.408 175.877 176.300 -0.024 0.000 1.167 32 D CA 0.058 54.036 54.000 -0.036 0.000 0.656 32 D CB -1.479 39.305 40.800 -0.027 0.000 1.025 32 D HN 0.311 nan 8.370 nan 0.000 0.419 33 L N -0.182 121.020 121.223 -0.036 0.000 2.485 33 L HA 0.336 4.677 4.340 0.000 0.000 0.275 33 L C 1.566 178.417 176.870 -0.033 0.000 1.207 33 L CA 0.151 54.968 54.840 -0.038 0.000 0.855 33 L CB 0.293 42.325 42.059 -0.044 0.000 1.114 33 L HN 0.309 nan 8.230 nan 0.000 0.485 34 A N 2.734 125.538 122.820 -0.027 0.000 2.346 34 A HA 0.183 4.503 4.320 0.000 0.000 0.252 34 A C 1.095 178.651 177.584 -0.046 0.000 1.089 34 A CA -0.197 51.828 52.037 -0.021 0.000 0.797 34 A CB 0.797 19.798 19.000 0.001 0.000 1.047 34 A HN 0.661 nan 8.150 nan 0.000 0.494 35 V N 1.910 121.786 119.914 -0.064 0.000 2.380 35 V HA -0.175 3.945 4.120 0.000 0.000 0.251 35 V C 2.155 178.236 176.094 -0.021 0.000 1.063 35 V CA 3.091 65.335 62.300 -0.094 0.000 1.055 35 V CB -0.987 30.777 31.823 -0.099 0.000 0.657 35 V HN 1.079 nan 8.190 nan 0.000 0.455 36 G N -1.128 107.678 108.800 0.010 0.000 2.402 36 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 36 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 36 G C 1.422 176.295 174.900 -0.045 0.000 1.162 36 G CA 0.649 45.778 45.100 0.047 0.000 0.777 36 G HN 0.534 nan 8.290 nan 0.000 0.539 37 E N 0.435 120.602 120.200 -0.055 0.000 2.208 37 E HA -0.019 4.331 4.350 0.000 0.000 0.193 37 E C 2.752 179.324 176.600 -0.047 0.000 0.988 37 E CA 0.304 56.654 56.400 -0.084 0.000 0.828 37 E CB -0.156 29.510 29.700 -0.058 0.000 0.763 37 E HN 0.346 nan 8.360 nan 0.000 0.478 38 V N 0.927 120.837 119.914 -0.008 0.000 2.548 38 V HA -0.142 3.979 4.120 0.000 0.000 0.249 38 V C 2.232 178.394 176.094 0.113 0.000 1.055 38 V CA 1.392 63.737 62.300 0.076 0.000 1.065 38 V CB -0.350 31.503 31.823 0.050 0.000 0.681 38 V HN 0.164 nan 8.190 nan 0.000 0.462 39 S N -0.254 115.472 115.700 0.043 0.000 2.402 39 S HA -0.171 4.299 4.470 0.000 0.000 0.229 39 S C 1.977 176.577 174.600 0.001 0.000 1.021 39 S CA 1.293 59.541 58.200 0.079 0.000 0.974 39 S CB -0.195 63.122 63.200 0.196 0.000 0.800 39 S HN 0.598 nan 8.310 nan 0.000 0.484 40 K N 0.581 120.854 120.400 -0.213 0.000 2.103 40 K HA 0.048 4.368 4.320 0.000 0.000 0.204 40 K C 1.987 178.579 176.600 -0.013 0.000 1.052 40 K CA 0.686 56.809 56.287 -0.275 0.000 0.945 40 K CB -0.244 32.013 32.500 -0.405 0.000 0.722 40 K HN 0.166 nan 8.250 nan 0.000 0.443 41 L N 0.883 122.155 121.223 0.081 0.000 2.141 41 L HA -0.120 4.220 4.340 0.000 0.000 0.209 41 L C 1.921 179.023 176.870 0.386 0.000 1.094 41 L CA 1.277 56.251 54.840 0.223 0.000 0.763 41 L CB -0.078 42.103 42.059 0.204 0.000 0.908 41 L HN -0.113 nan 8.230 nan 0.000 0.437 42 V N 0.284 120.418 119.914 0.366 0.000 2.358 42 V HA -0.280 3.840 4.120 0.000 0.000 0.246 42 V C 2.549 178.734 176.094 0.151 0.000 1.047 42 V CA 1.989 64.484 62.300 0.324 0.000 1.035 42 V CB -0.743 31.178 31.823 0.164 0.000 0.658 42 V HN 0.644 nan 8.190 nan 0.000 0.452 43 K N 0.311 120.765 120.400 0.090 0.000 2.211 43 K HA -0.149 4.171 4.320 0.000 0.000 0.203 43 K C 2.092 178.687 176.600 -0.009 0.000 1.050 43 K CA 1.428 57.715 56.287 -0.000 0.000 0.945 43 K CB -0.242 32.333 32.500 0.125 0.000 0.732 43 K HN 0.139 nan 8.250 nan 0.000 0.451 44 K N 0.752 121.204 120.400 0.087 0.000 2.103 44 K HA 0.091 4.412 4.320 0.000 0.000 0.204 44 K C 1.977 178.608 176.600 0.052 0.000 1.052 44 K CA 1.289 57.655 56.287 0.131 0.000 0.945 44 K CB -0.251 32.388 32.500 0.232 0.000 0.722 44 K HN 0.308 nan 8.250 nan 0.000 0.443 45 A N 0.825 123.595 122.820 -0.083 0.000 1.968 45 A HA -0.016 4.304 4.320 0.000 0.000 0.217 45 A C 2.259 179.770 177.584 -0.122 0.000 1.169 45 A CA 0.713 52.481 52.037 -0.448 0.000 0.638 45 A CB -0.322 18.344 19.000 -0.556 0.000 0.812 45 A HN 0.236 nan 8.150 nan 0.000 0.446 46 L N 0.374 121.548 121.223 -0.081 0.000 2.109 46 L HA -0.142 4.198 4.340 0.000 0.000 0.207 46 L C 2.909 179.635 176.870 -0.239 0.000 1.086 46 L CA 1.525 56.206 54.840 -0.264 0.000 0.760 46 L CB -0.361 41.134 42.059 -0.940 0.000 0.910 46 L HN 0.581 nan 8.230 nan 0.000 0.437 47 S N -1.122 114.476 115.700 -0.171 0.000 2.453 47 S HA -0.157 4.313 4.470 0.000 0.000 0.231 47 S C 1.575 176.258 174.600 0.137 0.000 1.005 47 S CA 1.277 59.583 58.200 0.177 0.000 0.949 47 S CB -0.512 62.826 63.200 0.230 0.000 0.774 47 S HN 0.456 nan 8.310 nan 0.000 0.510 48 N N 1.264 119.983 118.700 0.032 0.000 2.251 48 N HA -0.024 4.716 4.740 0.000 0.000 0.181 48 N C 1.793 177.272 175.510 -0.052 0.000 1.019 48 N CA 1.046 54.097 53.050 0.001 0.000 0.862 48 N CB 0.003 38.462 38.487 -0.046 0.000 0.992 48 N HN 0.254 nan 8.380 nan 0.000 0.429 49 E N -0.703 119.424 120.200 -0.122 0.000 2.216 49 E HA -0.072 4.278 4.350 0.000 0.000 0.192 49 E C -0.292 175.999 176.600 -0.514 0.000 0.988 49 E CA 0.777 56.976 56.400 -0.335 0.000 0.834 49 E CB 0.118 29.565 29.700 -0.421 0.000 0.772 49 E HN 0.532 nan 8.360 nan 0.000 0.479 50 Y N -0.324 120.047 120.300 0.117 0.000 2.748 50 Y HA 0.269 4.819 4.550 0.000 0.000 0.359 50 Y C -1.866 174.147 175.900 0.188 0.000 1.030 50 Y CA -2.254 55.946 58.100 0.168 0.000 1.169 50 Y CB 1.443 40.069 38.460 0.277 0.000 1.127 50 Y HN -0.047 nan 8.280 nan 0.000 0.644 51 P HA -0.139 nan 4.420 nan 0.000 0.220 51 P C 0.935 178.309 177.300 0.124 0.000 1.148 51 P CA 1.403 64.590 63.100 0.145 0.000 0.803 51 P CB 0.424 32.170 31.700 0.077 0.000 0.782 52 Q N -1.122 118.745 119.800 0.112 0.000 2.297 52 Q HA 0.035 4.375 4.340 0.000 0.000 0.204 52 Q C 0.703 176.708 176.000 0.009 0.000 0.962 52 Q CA 0.681 56.511 55.803 0.044 0.000 0.879 52 Q CB -0.419 28.330 28.738 0.018 0.000 0.947 52 Q HN 0.283 nan 8.270 nan 0.000 0.462 53 L N -0.059 121.192 121.223 0.047 0.000 2.375 53 L HA 0.402 4.742 4.340 0.000 0.000 0.268 53 L C -0.205 176.570 176.870 -0.159 0.000 1.058 53 L CA -0.741 54.015 54.840 -0.139 0.000 0.803 53 L CB 1.629 43.522 42.059 -0.276 0.000 1.212 53 L HN -0.139 nan 8.230 nan 0.000 0.451 54 S N 1.087 116.579 115.700 -0.348 0.000 2.449 54 S HA 0.667 5.137 4.470 0.000 0.000 0.310 54 S C -0.818 173.638 174.600 -0.239 0.000 1.096 54 S CA -0.454 57.653 58.200 -0.154 0.000 1.095 54 S CB 0.696 63.837 63.200 -0.098 0.000 1.007 54 S HN 0.219 nan 8.310 nan 0.000 0.474 55 F N 2.273 122.389 119.950 0.277 0.000 2.538 55 F HA 0.721 5.248 4.527 0.000 0.000 0.325 55 F C 0.524 176.521 175.800 0.329 0.000 1.066 55 F CA -1.021 57.180 58.000 0.336 0.000 0.946 55 F CB 1.707 40.836 39.000 0.216 0.000 1.199 55 F HN 0.492 nan 8.300 nan 0.000 0.473 56 R N 0.946 121.711 120.500 0.441 0.000 2.774 56 R HA 0.625 4.965 4.340 0.000 0.000 0.272 56 R C -2.409 173.991 176.300 0.167 0.000 1.000 56 R CA -0.975 55.216 56.100 0.152 0.000 0.906 56 R CB 1.967 32.093 30.300 -0.291 0.000 1.227 56 R HN 0.686 nan 8.270 nan 0.000 0.468 57 Y N 1.240 121.538 120.300 -0.004 0.000 2.376 57 Y HA 0.570 5.120 4.550 -0.000 0.000 0.340 57 Y C -1.074 174.798 175.900 -0.048 0.000 0.965 57 Y CA -0.804 57.295 58.100 -0.003 0.000 1.078 57 Y CB 1.974 40.448 38.460 0.024 0.000 1.193 57 Y HN 0.590 nan 8.280 nan 0.000 0.452 58 R N 3.245 123.291 120.500 -0.757 0.000 2.807 58 R HA 0.248 4.588 4.340 0.000 0.000 0.276 58 R C -0.534 175.293 176.300 -0.788 0.000 0.979 58 R CA -0.468 55.288 56.100 -0.572 0.000 0.928 58 R CB 1.698 31.795 30.300 -0.340 0.000 1.191 58 R HN 0.881 nan 8.270 nan 0.000 0.471 59 D N -1.308 118.851 120.400 -0.402 0.000 2.379 59 D HA 0.015 4.655 4.640 0.000 0.000 0.208 59 D C -0.030 176.170 176.300 -0.168 0.000 1.065 59 D CA -0.107 53.745 54.000 -0.246 0.000 0.848 59 D CB 0.556 41.321 40.800 -0.058 0.000 0.949 59 D HN 0.378 nan 8.370 nan 0.000 0.509 60 S N -0.835 114.758 115.700 -0.178 0.000 2.611 60 S HA 0.599 5.069 4.470 0.000 0.000 0.268 60 S C -1.468 173.031 174.600 -0.168 0.000 1.156 60 S CA -1.133 56.981 58.200 -0.142 0.000 0.817 60 S CB 1.062 64.205 63.200 -0.096 0.000 1.122 60 S HN 0.111 nan 8.310 nan 0.000 0.466 61 I N 0.816 121.281 120.570 -0.175 0.000 2.571 61 I HA 0.396 4.566 4.170 0.000 0.000 0.289 61 I C -0.423 175.581 176.117 -0.189 0.000 1.115 61 I CA -0.735 60.424 61.300 -0.236 0.000 1.045 61 I CB 2.303 40.058 38.000 -0.408 0.000 1.238 61 I HN 0.545 nan 8.210 nan 0.000 0.424 62 K N 4.319 124.627 120.400 -0.153 0.000 2.202 62 K HA 0.150 4.470 4.320 0.000 0.000 0.264 62 K C 0.847 177.384 176.600 -0.104 0.000 1.010 62 K CA -0.381 55.846 56.287 -0.101 0.000 0.940 62 K CB 1.397 33.858 32.500 -0.065 0.000 0.983 62 K HN 0.521 nan 8.250 nan 0.000 0.475 63 K N 1.129 121.493 120.400 -0.060 0.000 2.283 63 K HA -0.115 4.205 4.320 0.000 0.000 0.202 63 K C 1.248 177.836 176.600 -0.021 0.000 1.048 63 K CA 1.364 57.628 56.287 -0.038 0.000 0.948 63 K CB 0.175 32.671 32.500 -0.007 0.000 0.742 63 K HN 0.514 nan 8.250 nan 0.000 0.458 64 T N 1.127 115.669 114.554 -0.021 0.000 2.777 64 T HA -0.107 4.243 4.350 0.000 0.000 0.266 64 T C 1.275 175.987 174.700 0.019 0.000 1.040 64 T CA 1.411 63.509 62.100 -0.003 0.000 1.141 64 T CB -0.076 68.789 68.868 -0.005 0.000 0.868 64 T HN 0.410 nan 8.240 nan 0.000 0.444 65 E N 0.645 120.849 120.200 0.006 0.000 2.072 65 E HA -0.044 4.306 4.350 0.000 0.000 0.191 65 E C 2.188 178.890 176.600 0.169 0.000 0.985 65 E CA 0.915 57.358 56.400 0.071 0.000 0.801 65 E CB -0.252 29.446 29.700 -0.004 0.000 0.750 65 E HN 0.480 nan 8.360 nan 0.000 0.452 66 I N 1.638 122.244 120.570 0.060 0.000 2.252 66 I HA -0.240 3.930 4.170 0.000 0.000 0.245 66 I C 1.956 178.169 176.117 0.160 0.000 1.102 66 I CA 0.691 62.102 61.300 0.184 0.000 1.385 66 I CB -0.335 37.689 38.000 0.040 0.000 1.064 66 I HN 0.070 nan 8.210 nan 0.000 0.414 67 N N 0.672 119.422 118.700 0.083 0.000 2.166 67 N HA -0.207 4.533 4.740 0.000 0.000 0.186 67 N C 1.830 177.378 175.510 0.063 0.000 1.019 67 N CA 1.174 54.259 53.050 0.058 0.000 0.856 67 N CB -0.244 38.258 38.487 0.025 0.000 0.993 67 N HN 0.310 nan 8.380 nan 0.000 0.426 68 E N 0.854 121.101 120.200 0.079 0.000 2.106 68 E HA 0.070 4.420 4.350 0.000 0.000 0.192 68 E C 1.734 178.379 176.600 0.075 0.000 0.984 68 E CA 0.997 57.438 56.400 0.070 0.000 0.806 68 E CB -0.288 29.458 29.700 0.076 0.000 0.750 68 E HN 0.304 nan 8.360 nan 0.000 0.458 69 A N -0.021 122.871 122.820 0.120 0.000 1.969 69 A HA -0.105 4.215 4.320 0.000 0.000 0.218 69 A C 1.942 179.554 177.584 0.046 0.000 1.169 69 A CA 1.021 53.103 52.037 0.074 0.000 0.635 69 A CB -0.425 18.635 19.000 0.100 0.000 0.810 69 A HN 0.289 nan 8.150 nan 0.000 0.445 70 L N -0.203 121.061 121.223 0.068 0.000 2.109 70 L HA -0.050 4.290 4.340 0.000 0.000 0.207 70 L C 2.236 179.122 176.870 0.025 0.000 1.086 70 L CA 1.777 56.644 54.840 0.045 0.000 0.760 70 L CB -0.697 41.394 42.059 0.052 0.000 0.910 70 L HN 0.343 nan 8.230 nan 0.000 0.437 71 K N -0.808 119.607 120.400 0.025 0.000 2.211 71 K HA -0.162 4.158 4.320 0.000 0.000 0.203 71 K C 1.938 178.542 176.600 0.007 0.000 1.050 71 K CA 0.768 57.063 56.287 0.014 0.000 0.945 71 K CB 0.014 32.522 32.500 0.014 0.000 0.732 71 K HN 0.011 nan 8.250 nan 0.000 0.451 72 K N 0.851 121.255 120.400 0.006 0.000 2.283 72 K HA 0.007 4.327 4.320 0.000 0.000 0.202 72 K C 1.653 178.247 176.600 -0.010 0.000 1.048 72 K CA 0.916 57.200 56.287 -0.005 0.000 0.948 72 K CB 0.033 32.525 32.500 -0.012 0.000 0.742 72 K HN 0.147 nan 8.250 nan 0.000 0.458 73 I N -0.688 119.879 120.570 -0.005 0.000 2.494 73 I HA -0.030 4.140 4.170 0.000 0.000 0.250 73 I C 0.370 176.485 176.117 -0.003 0.000 1.112 73 I CA 0.506 61.802 61.300 -0.006 0.000 1.438 73 I CB 0.325 38.323 38.000 -0.003 0.000 1.111 73 I HN 0.051 nan 8.210 nan 0.000 0.431 74 D N -0.726 119.675 120.400 0.001 0.000 2.937 74 D HA 0.162 4.802 4.640 0.000 0.000 0.215 74 D C -2.270 174.031 176.300 0.003 0.000 1.274 74 D CA -1.373 52.628 54.000 0.002 0.000 0.869 74 D CB 2.520 43.322 40.800 0.003 0.000 1.675 74 D HN -0.271 nan 8.370 nan 0.000 0.538 75 P HA -0.065 nan 4.420 nan 0.000 0.219 75 P C 0.431 177.731 177.300 0.001 0.000 1.146 75 P CA 0.925 64.025 63.100 0.000 0.000 0.808 75 P CB 0.385 32.084 31.700 -0.001 0.000 0.779 76 D N -1.674 118.727 120.400 0.002 0.000 2.347 76 D HA 0.020 4.661 4.640 0.000 0.000 0.213 76 D C 0.572 176.875 176.300 0.005 0.000 0.985 76 D CA 0.583 54.584 54.000 0.002 0.000 0.879 76 D CB -0.123 40.679 40.800 0.003 0.000 0.919 76 D HN 0.131 nan 8.370 nan 0.000 0.526 77 L N -0.302 120.925 121.223 0.007 0.000 2.399 77 L HA 0.432 4.773 4.340 0.000 0.000 0.266 77 L C 1.556 178.434 176.870 0.013 0.000 1.114 77 L CA 0.005 54.853 54.840 0.013 0.000 0.804 77 L CB 0.682 42.751 42.059 0.016 0.000 1.146 77 L HN 0.184 nan 8.230 nan 0.000 0.451 78 G N 1.494 110.306 108.800 0.018 0.000 2.273 78 G HA2 -0.219 3.741 3.960 0.000 0.000 0.280 78 G HA3 -0.219 3.741 3.960 0.000 0.000 0.280 78 G C 0.781 175.679 174.900 -0.003 0.000 1.047 78 G CA 0.468 45.578 45.100 0.017 0.000 0.869 78 G HN 1.120 nan 8.290 nan 0.000 0.502 79 G N -0.913 107.879 108.800 -0.013 0.000 3.088 79 G HA2 0.442 4.402 3.960 0.000 0.000 0.217 79 G HA3 0.442 4.402 3.960 0.000 0.000 0.217 79 G C 0.793 175.644 174.900 -0.082 0.000 1.159 79 G CA 1.260 46.338 45.100 -0.037 0.000 0.760 79 G HN 1.383 nan 8.290 nan 0.000 0.550 80 T N -1.607 112.897 114.554 -0.083 0.000 2.859 80 T HA 0.674 5.024 4.350 0.000 0.000 0.281 80 T C -1.004 173.578 174.700 -0.196 0.000 1.005 80 T CA -0.883 61.101 62.100 -0.193 0.000 1.025 80 T CB 2.537 71.354 68.868 -0.084 0.000 0.977 80 T HN 0.236 nan 8.240 nan 0.000 0.458 81 L N 2.793 123.778 121.223 -0.395 0.000 2.811 81 L HA 0.404 4.744 4.340 0.000 0.000 0.251 81 L C -0.795 175.881 176.870 -0.324 0.000 0.971 81 L CA -0.550 54.160 54.840 -0.217 0.000 0.990 81 L CB 0.388 42.377 42.059 -0.117 0.000 1.320 81 L HN 0.733 nan 8.230 nan 0.000 0.473 82 F N 2.626 122.577 119.950 0.001 0.000 2.270 82 F HA 0.270 4.797 4.527 0.001 0.000 0.295 82 F C 1.045 176.845 175.800 0.000 0.000 1.087 82 F CA 0.417 58.417 58.000 0.001 0.000 1.365 82 F CB 0.217 39.218 39.000 0.001 0.000 1.056 82 F HN 0.140 nan 8.300 nan 0.000 0.506 83 V N 0.171 120.186 119.914 0.168 0.000 2.326 83 V HA 0.151 4.271 4.120 0.000 0.000 0.281 83 V C 0.778 176.900 176.094 0.046 0.000 1.015 83 V CA -0.410 61.944 62.300 0.091 0.000 0.823 83 V CB 1.061 32.934 31.823 0.083 0.000 1.009 83 V HN 0.113 nan 8.190 nan 0.000 0.436 84 S N 3.797 119.511 115.700 0.023 0.000 2.387 84 S HA -0.192 4.279 4.470 0.000 0.000 0.230 84 S C 1.283 175.885 174.600 0.004 0.000 1.035 84 S CA 2.107 60.310 58.200 0.005 0.000 1.014 84 S CB -0.191 63.009 63.200 -0.000 0.000 0.836 84 S HN 0.916 nan 8.310 nan 0.000 0.466 85 N N 0.958 119.663 118.700 0.008 0.000 2.327 85 N HA 0.215 4.955 4.740 0.000 0.000 0.231 85 N C -0.562 174.949 175.510 0.002 0.000 1.130 85 N CA -0.053 52.998 53.050 0.002 0.000 0.845 85 N CB 0.416 38.904 38.487 0.002 0.000 1.073 85 N HN 0.045 nan 8.380 nan 0.000 0.496 86 S N 0.487 116.192 115.700 0.009 0.000 2.572 86 S HA 0.428 4.898 4.470 0.000 0.000 0.279 86 S C 0.458 175.052 174.600 -0.010 0.000 1.341 86 S CA -0.402 57.804 58.200 0.010 0.000 1.043 86 S CB 0.574 63.792 63.200 0.030 0.000 0.887 86 S HN 0.477 nan 8.310 nan 0.000 0.516 87 S N 1.131 116.822 115.700 -0.014 0.000 2.615 87 S HA 0.646 5.116 4.470 0.000 0.000 0.268 87 S C -1.043 173.539 174.600 -0.031 0.000 1.146 87 S CA -1.151 57.027 58.200 -0.037 0.000 0.818 87 S CB 0.511 63.682 63.200 -0.047 0.000 1.111 87 S HN 0.798 nan 8.310 nan 0.000 0.465 88 I N -1.328 119.212 120.570 -0.050 0.000 2.530 88 I HA 0.781 4.951 4.170 0.000 0.000 0.297 88 I C -0.790 175.300 176.117 -0.045 0.000 1.011 88 I CA -0.777 60.503 61.300 -0.033 0.000 1.107 88 I CB 2.001 39.986 38.000 -0.026 0.000 1.285 88 I HN 0.822 nan 8.210 nan 0.000 0.436 89 K N 6.342 126.728 120.400 -0.024 0.000 2.646 89 K HA 0.525 4.845 4.320 0.000 0.000 0.210 89 K C -2.726 173.866 176.600 -0.013 0.000 1.020 89 K CA -1.458 54.811 56.287 -0.030 0.000 1.040 89 K CB 1.131 33.620 32.500 -0.019 0.000 1.253 89 K HN 0.440 nan 8.250 nan 0.000 0.532 90 P HA 0.006 nan 4.420 nan 0.000 0.267 90 P C -0.103 177.192 177.300 -0.009 0.000 1.209 90 P CA -0.137 62.950 63.100 -0.021 0.000 0.763 90 P CB 0.805 32.458 31.700 -0.079 0.000 0.816 91 D N 2.135 122.545 120.400 0.016 0.000 2.351 91 D HA -0.116 4.524 4.640 0.000 0.000 0.216 91 D C 1.534 177.863 176.300 0.047 0.000 0.968 91 D CA 1.345 55.368 54.000 0.037 0.000 0.899 91 D CB -0.768 40.063 40.800 0.052 0.000 0.907 91 D HN 0.478 nan 8.370 nan 0.000 0.514 92 G N -1.029 107.786 108.800 0.024 0.000 2.796 92 G HA2 0.426 4.386 3.960 0.000 0.000 0.210 92 G HA3 0.426 4.386 3.960 0.000 0.000 0.210 92 G C 0.924 175.898 174.900 0.124 0.000 1.146 92 G CA 0.271 45.401 45.100 0.051 0.000 0.779 92 G HN 0.741 nan 8.290 nan 0.000 0.535 93 G N -0.522 108.293 108.800 0.025 0.000 2.681 93 G HA2 -0.005 3.955 3.960 0.000 0.000 0.220 93 G HA3 -0.005 3.955 3.960 0.000 0.000 0.220 93 G C -0.905 173.888 174.900 -0.177 0.000 1.353 93 G CA -0.216 44.815 45.100 -0.114 0.000 0.872 93 G HN 0.650 nan 8.290 nan 0.000 0.557 94 I N -0.765 119.595 120.570 -0.351 0.000 2.619 94 I HA 0.600 4.770 4.170 0.000 0.000 0.292 94 I C 0.178 176.220 176.117 -0.124 0.000 1.100 94 I CA -0.886 60.300 61.300 -0.189 0.000 1.043 94 I CB 2.162 40.066 38.000 -0.161 0.000 1.239 94 I HN 0.539 nan 8.210 nan 0.000 0.420 95 V N 4.605 124.544 119.914 0.042 0.000 2.555 95 V HA 0.630 4.750 4.120 0.000 0.000 0.302 95 V C -0.315 175.891 176.094 0.187 0.000 1.038 95 V CA -0.575 61.819 62.300 0.158 0.000 0.887 95 V CB 1.860 33.799 31.823 0.194 0.000 0.991 95 V HN 0.759 nan 8.190 nan 0.000 0.434 96 E N 1.709 122.073 120.200 0.272 0.000 2.416 96 E HA 0.748 5.098 4.350 0.000 0.000 0.273 96 E C -1.694 175.197 176.600 0.486 0.000 0.935 96 E CA -0.716 55.895 56.400 0.351 0.000 0.784 96 E CB 3.050 32.954 29.700 0.340 0.000 1.301 96 E HN 0.415 nan 8.360 nan 0.000 0.454 97 V N 1.338 121.449 119.914 0.328 0.000 2.709 97 V HA 0.382 4.503 4.120 0.000 0.000 0.308 97 V C -1.259 174.702 176.094 -0.221 0.000 1.062 97 V CA -0.696 61.567 62.300 -0.062 0.000 0.901 97 V CB 1.875 33.511 31.823 -0.312 0.000 1.003 97 V HN 0.590 nan 8.190 nan 0.000 0.425 98 K N 4.333 124.325 120.400 -0.680 0.000 2.297 98 K HA 0.346 4.667 4.320 0.000 0.000 0.286 98 K C -0.138 176.175 176.600 -0.477 0.000 1.053 98 K CA -0.452 55.295 56.287 -0.900 0.000 0.940 98 K CB 0.666 32.370 32.500 -1.327 0.000 1.019 98 K HN 0.903 nan 8.250 nan 0.000 0.475 99 D N 2.410 122.624 120.400 -0.309 0.000 2.478 99 D HA 0.028 4.668 4.640 0.000 0.000 0.274 99 D C 0.224 176.431 176.300 -0.155 0.000 1.234 99 D CA -0.255 53.654 54.000 -0.152 0.000 1.069 99 D CB 0.403 41.208 40.800 0.009 0.000 1.113 99 D HN 0.438 nan 8.370 nan 0.000 0.571 100 D N -1.520 118.802 120.400 -0.129 0.000 2.310 100 D HA -0.112 4.528 4.640 0.000 0.000 0.212 100 D C 0.996 177.094 176.300 -0.338 0.000 0.965 100 D CA 0.935 54.773 54.000 -0.270 0.000 0.879 100 D CB -0.239 40.341 40.800 -0.366 0.000 0.921 100 D HN 0.423 nan 8.370 nan 0.000 0.510 101 Y N -0.485 119.754 120.300 -0.102 0.000 2.466 101 Y HA 0.304 4.854 4.550 0.000 0.000 0.272 101 Y C 1.990 177.829 175.900 -0.102 0.000 1.169 101 Y CA 0.196 58.247 58.100 -0.082 0.000 1.285 101 Y CB 0.483 38.906 38.460 -0.061 0.000 1.078 101 Y HN 0.009 nan 8.280 nan 0.000 0.523 102 G N -0.075 108.698 108.800 -0.045 0.000 2.176 102 G HA2 -0.290 3.671 3.960 0.000 0.000 0.253 102 G HA3 -0.290 3.671 3.960 0.000 0.000 0.253 102 G C 0.003 174.799 174.900 -0.174 0.000 0.979 102 G CA -0.012 45.010 45.100 -0.130 0.000 0.641 102 G HN 0.278 nan 8.290 nan 0.000 0.530 103 E N -0.341 119.801 120.200 -0.098 0.000 2.301 103 E HA 0.544 4.894 4.350 0.000 0.000 0.275 103 E C -0.249 176.270 176.600 -0.134 0.000 1.030 103 E CA -0.654 55.714 56.400 -0.052 0.000 0.852 103 E CB 0.305 30.010 29.700 0.009 0.000 1.060 103 E HN 0.311 nan 8.360 nan 0.000 0.401 104 W N 4.087 125.398 121.300 0.017 0.000 2.335 104 W HA 0.289 4.949 4.660 0.001 0.000 0.306 104 W C 0.165 176.692 176.519 0.014 0.000 1.216 104 W CA -0.547 56.808 57.345 0.016 0.000 1.237 104 W CB 0.737 30.220 29.460 0.038 0.000 1.243 104 W HN 0.035 nan 8.180 nan 0.000 0.493 105 R N 3.025 123.648 120.500 0.204 0.000 2.338 105 R HA 0.348 4.688 4.340 0.000 0.000 0.317 105 R C -0.594 175.827 176.300 0.202 0.000 0.968 105 R CA -1.209 54.979 56.100 0.147 0.000 0.849 105 R CB 1.178 31.535 30.300 0.095 0.000 1.128 105 R HN 0.425 nan 8.270 nan 0.000 0.448 106 V N 4.232 124.252 119.914 0.178 0.000 2.529 106 V HA -0.005 4.115 4.120 0.000 0.000 0.292 106 V C 0.713 176.939 176.094 0.220 0.000 1.028 106 V CA 0.414 62.825 62.300 0.185 0.000 1.074 106 V CB 0.808 32.728 31.823 0.162 0.000 0.958 106 V HN 0.601 nan 8.190 nan 0.000 0.481 107 V N 6.532 126.562 119.914 0.192 0.000 3.263 107 V HA 0.365 4.485 4.120 0.000 0.000 0.248 107 V C 0.311 176.455 176.094 0.084 0.000 1.145 107 V CA 0.615 63.017 62.300 0.170 0.000 1.107 107 V CB 0.550 32.481 31.823 0.181 0.000 0.797 107 V HN 0.718 nan 8.190 nan 0.000 0.467 108 L N -0.342 120.909 121.223 0.045 0.000 2.545 108 L HA 0.686 5.026 4.340 0.000 0.000 0.258 108 L C -1.665 175.149 176.870 -0.092 0.000 0.942 108 L CA -0.303 54.516 54.840 -0.036 0.000 0.855 108 L CB 2.379 44.425 42.059 -0.021 0.000 1.374 108 L HN -0.195 nan 8.230 nan 0.000 0.411 109 V N 3.797 123.576 119.914 -0.223 0.000 2.509 109 V HA 0.864 4.984 4.120 0.000 0.000 0.289 109 V C -0.151 175.629 176.094 -0.523 0.000 1.026 109 V CA -0.063 62.019 62.300 -0.363 0.000 0.872 109 V CB 1.303 32.841 31.823 -0.474 0.000 1.017 109 V HN 1.003 nan 8.190 nan 0.000 0.436 110 A N 3.856 126.484 122.820 -0.319 0.000 2.320 110 A HA 1.003 5.323 4.320 0.000 0.000 0.334 110 A C -0.553 176.904 177.584 -0.212 0.000 1.147 110 A CA -0.518 51.377 52.037 -0.237 0.000 0.820 110 A CB 1.824 20.805 19.000 -0.032 0.000 1.218 110 A HN 0.841 nan 8.150 nan 0.000 0.482 111 E N -0.644 119.488 120.200 -0.113 0.000 2.363 111 E HA 0.622 4.972 4.350 0.000 0.000 0.281 111 E C -1.254 175.374 176.600 0.047 0.000 0.953 111 E CA -0.122 56.261 56.400 -0.028 0.000 0.778 111 E CB 1.987 31.690 29.700 0.006 0.000 1.220 111 E HN 1.184 nan 8.360 nan 0.000 0.431 112 A N 3.958 126.795 122.820 0.028 0.000 2.375 112 A HA 0.763 5.083 4.320 0.000 0.000 0.295 112 A C -1.193 176.332 177.584 -0.099 0.000 1.066 112 A CA -0.867 51.158 52.037 -0.022 0.000 0.722 112 A CB 1.061 20.030 19.000 -0.052 0.000 1.206 112 A HN 0.295 nan 8.150 nan 0.000 0.435 113 K N 1.598 121.892 120.400 -0.177 0.000 2.281 113 K HA 0.642 4.962 4.320 0.000 0.000 0.242 113 K C -0.964 175.464 176.600 -0.286 0.000 0.971 113 K CA -0.538 55.664 56.287 -0.142 0.000 0.834 113 K CB 1.465 33.944 32.500 -0.035 0.000 1.181 113 K HN 0.861 nan 8.250 nan 0.000 0.435 114 H N 0.725 119.931 119.070 0.227 0.000 2.851 114 H HA 0.406 4.963 4.556 0.001 0.000 0.372 114 H C -0.927 174.597 175.328 0.328 0.000 1.158 114 H CA -0.594 55.636 56.048 0.303 0.000 1.159 114 H CB 2.895 32.775 29.762 0.198 0.000 1.757 114 H HN 0.423 nan 8.280 nan 0.000 0.546 115 Q N 0.693 120.763 119.800 0.451 0.000 2.518 115 Q HA 0.424 4.764 4.340 0.000 0.000 0.254 115 Q C -1.274 174.709 176.000 -0.030 0.000 0.962 115 Q CA -0.240 55.674 55.803 0.185 0.000 0.982 115 Q CB 2.071 30.920 28.738 0.185 0.000 1.516 115 Q HN 1.098 nan 8.270 nan 0.000 0.426 116 G N 3.191 111.977 108.800 -0.023 0.000 3.251 116 G HA2 -0.153 3.807 3.960 0.000 0.000 0.680 116 G HA3 -0.153 3.807 3.960 0.000 0.000 0.680 116 G C -0.450 174.447 174.900 -0.005 0.000 1.129 116 G CA -0.020 45.045 45.100 -0.059 0.000 0.994 116 G HN 0.614 nan 8.290 nan 0.000 0.450 117 K N 0.871 121.273 120.400 0.003 0.000 2.699 117 K HA 0.292 4.612 4.320 0.000 0.000 0.210 117 K C 0.403 177.005 176.600 0.003 0.000 1.076 117 K CA -0.237 56.058 56.287 0.012 0.000 1.109 117 K CB 0.859 33.368 32.500 0.015 0.000 0.862 117 K HN 0.297 nan 8.250 nan 0.000 0.470 118 D N 1.517 121.914 120.400 -0.005 0.000 2.144 118 D HA -0.102 4.538 4.640 0.000 0.000 0.200 118 D C 1.744 178.044 176.300 -0.000 0.000 0.978 118 D CA 0.913 54.910 54.000 -0.006 0.000 0.833 118 D CB 0.200 40.992 40.800 -0.013 0.000 0.961 118 D HN 0.242 nan 8.370 nan 0.000 0.470 119 I N 1.533 122.105 120.570 0.004 0.000 2.208 119 I HA -0.216 3.954 4.170 0.000 0.000 0.245 119 I C 2.609 178.729 176.117 0.006 0.000 1.097 119 I CA 0.876 62.180 61.300 0.007 0.000 1.363 119 I CB -0.954 37.053 38.000 0.012 0.000 1.051 119 I HN 0.025 nan 8.210 nan 0.000 0.413 120 I N 0.876 121.450 120.570 0.008 0.000 2.252 120 I HA -0.274 3.896 4.170 0.000 0.000 0.245 120 I C 2.204 178.323 176.117 0.003 0.000 1.102 120 I CA 1.107 62.410 61.300 0.006 0.000 1.385 120 I CB -0.553 37.452 38.000 0.007 0.000 1.064 120 I HN 0.249 nan 8.210 nan 0.000 0.414 121 N N 1.191 119.893 118.700 0.002 0.000 2.166 121 N HA -0.110 4.630 4.740 0.000 0.000 0.186 121 N C 1.879 177.389 175.510 0.000 0.000 1.019 121 N CA 1.411 54.461 53.050 0.001 0.000 0.856 121 N CB -0.202 38.285 38.487 -0.000 0.000 0.993 121 N HN 0.404 nan 8.380 nan 0.000 0.426 122 I N 0.631 121.201 120.570 0.001 0.000 2.500 122 I HA -0.075 4.095 4.170 0.000 0.000 0.252 122 I C 2.040 178.157 176.117 0.001 0.000 1.142 122 I CA 0.397 61.697 61.300 0.001 0.000 1.451 122 I CB -0.028 37.972 38.000 0.001 0.000 1.093 122 I HN -0.049 nan 8.210 nan 0.000 0.430 123 R N 1.374 121.875 120.500 0.001 0.000 2.120 123 R HA -0.018 4.322 4.340 0.000 0.000 0.234 123 R C 0.494 176.794 176.300 0.000 0.000 1.123 123 R CA 0.783 56.884 56.100 0.001 0.000 0.975 123 R CB -0.976 29.325 30.300 0.001 0.000 0.866 123 R HN 0.547 nan 8.270 nan 0.000 0.446 124 N N -1.580 117.120 118.700 0.000 0.000 2.530 124 N HA 0.289 5.029 4.740 0.000 0.000 0.283 124 N C 0.561 176.071 175.510 -0.000 0.000 1.238 124 N CA -0.261 52.789 53.050 -0.000 0.000 0.971 124 N CB 0.798 39.285 38.487 -0.000 0.000 1.195 124 N HN -0.036 nan 8.380 nan 0.000 0.583 125 G N 0.101 108.900 108.800 -0.001 0.000 3.496 125 G HA2 0.166 4.126 3.960 0.000 0.000 0.273 125 G HA3 0.166 4.126 3.960 0.000 0.000 0.273 125 G C -0.128 174.772 174.900 -0.001 0.000 1.279 125 G CA -0.164 44.936 45.100 -0.001 0.000 1.041 125 G HN 0.294 nan 8.290 nan 0.000 0.539 126 L N 1.677 122.899 121.223 -0.001 0.000 2.315 126 L HA 0.252 4.593 4.340 0.000 0.000 0.283 126 L C -0.398 176.472 176.870 -0.001 0.000 1.089 126 L CA -0.624 54.216 54.840 -0.001 0.000 0.833 126 L CB 1.111 43.169 42.059 -0.000 0.000 1.170 126 L HN -0.045 nan 8.230 nan 0.000 0.442 127 L N 5.882 127.104 121.223 -0.001 0.000 2.272 127 L HA 0.380 4.720 4.340 0.000 0.000 0.289 127 L C 0.432 177.301 176.870 -0.001 0.000 1.032 127 L CA -0.214 54.625 54.840 -0.001 0.000 0.810 127 L CB 1.375 43.433 42.059 -0.002 0.000 1.205 127 L HN 0.330 nan 8.230 nan 0.000 0.422 128 V N 0.949 120.862 119.914 -0.002 0.000 3.513 128 V HA 1.054 5.174 4.120 0.000 0.000 0.297 128 V C 0.467 176.559 176.094 -0.002 0.000 1.058 128 V CA 0.034 62.333 62.300 -0.002 0.000 1.003 128 V CB 1.143 32.965 31.823 -0.002 0.000 1.236 128 V HN 0.991 nan 8.190 nan 0.000 0.436 129 G N 0.494 109.293 108.800 -0.002 0.000 2.555 129 G HA2 -0.073 3.887 3.960 0.000 0.000 0.686 129 G HA3 -0.073 3.887 3.960 0.000 0.000 0.686 129 G C -0.020 174.879 174.900 -0.001 0.000 1.275 129 G CA -0.124 44.975 45.100 -0.002 0.000 0.871 129 G HN 1.242 nan 8.290 nan 0.000 0.603 130 K N 0.008 120.407 120.400 -0.001 0.000 2.362 130 K HA -0.027 4.293 4.320 0.000 0.000 0.200 130 K C 1.831 178.430 176.600 -0.001 0.000 1.046 130 K CA 1.360 57.647 56.287 -0.001 0.000 0.952 130 K CB 0.238 32.737 32.500 -0.001 0.000 0.753 130 K HN 0.549 nan 8.250 nan 0.000 0.466 131 R N -0.164 120.336 120.500 -0.001 0.000 2.373 131 R HA 0.110 4.450 4.340 0.000 0.000 0.221 131 R C 0.201 176.500 176.300 -0.001 0.000 0.893 131 R CA 0.408 56.507 56.100 -0.001 0.000 1.049 131 R CB 0.717 31.016 30.300 -0.002 0.000 1.119 131 R HN 0.362 nan 8.270 nan 0.000 0.535 132 G N 3.059 111.858 108.800 -0.001 0.000 2.324 132 G HA2 -0.221 3.739 3.960 0.000 0.000 0.292 132 G HA3 -0.221 3.739 3.960 0.000 0.000 0.292 132 G C -0.183 174.716 174.900 -0.002 0.000 1.079 132 G CA 0.676 45.775 45.100 -0.001 0.000 1.026 132 G HN 0.544 nan 8.290 nan 0.000 0.506 133 D N -1.966 118.433 120.400 -0.002 0.000 2.410 133 D HA 0.050 4.690 4.640 0.000 0.000 0.275 133 D C 0.698 176.996 176.300 -0.003 0.000 1.152 133 D CA 0.033 54.032 54.000 -0.002 0.000 0.825 133 D CB -0.247 40.552 40.800 -0.002 0.000 1.312 133 D HN 0.576 nan 8.370 nan 0.000 0.532 134 Q N 0.878 120.676 119.800 -0.003 0.000 2.293 134 Q HA 0.238 4.578 4.340 0.000 0.000 0.251 134 Q C 0.102 176.100 176.000 -0.004 0.000 0.930 134 Q CA -0.113 55.688 55.803 -0.004 0.000 0.893 134 Q CB 1.682 30.417 28.738 -0.005 0.000 1.215 134 Q HN -0.001 nan 8.270 nan 0.000 0.425 135 D N 1.017 121.414 120.400 -0.004 0.000 2.240 135 D HA 0.066 4.706 4.640 0.000 0.000 0.206 135 D C 0.238 176.535 176.300 -0.005 0.000 0.963 135 D CA 0.959 54.956 54.000 -0.004 0.000 0.863 135 D CB 0.487 41.284 40.800 -0.004 0.000 0.973 135 D HN 0.356 nan 8.370 nan 0.000 0.501 136 L N 0.272 121.491 121.223 -0.007 0.000 2.319 136 L HA 0.438 4.778 4.340 0.000 0.000 0.267 136 L C -0.376 176.488 176.870 -0.010 0.000 1.011 136 L CA -1.049 53.785 54.840 -0.010 0.000 0.818 136 L CB 2.045 44.096 42.059 -0.012 0.000 1.316 136 L HN -0.154 nan 8.230 nan 0.000 0.432 137 M N 2.025 121.617 119.600 -0.013 0.000 2.268 137 M HA 0.585 5.066 4.480 0.000 0.000 0.344 137 M C -0.390 175.900 176.300 -0.016 0.000 1.106 137 M CA -0.398 54.895 55.300 -0.012 0.000 1.010 137 M CB 1.554 34.148 32.600 -0.010 0.000 1.649 137 M HN 0.565 nan 8.290 nan 0.000 0.443 138 A N 4.501 127.313 122.820 -0.013 0.000 2.545 138 A HA 0.539 4.859 4.320 0.000 0.000 0.253 138 A C 0.379 177.953 177.584 -0.017 0.000 1.074 138 A CA 0.132 52.161 52.037 -0.014 0.000 0.760 138 A CB -1.043 17.951 19.000 -0.010 0.000 1.005 138 A HN 1.234 nan 8.150 nan 0.000 0.506 139 A N 3.396 126.200 122.820 -0.026 0.000 2.546 139 A HA 0.490 4.810 4.320 0.000 0.000 0.243 139 A C 1.123 178.698 177.584 -0.015 0.000 1.063 139 A CA 0.417 52.433 52.037 -0.035 0.000 0.757 139 A CB -0.257 18.708 19.000 -0.059 0.000 0.991 139 A HN 1.563 nan 8.150 nan 0.000 0.503 140 G N 0.794 109.591 108.800 -0.005 0.000 2.494 140 G HA2 0.379 4.339 3.960 0.000 0.000 0.270 140 G HA3 0.379 4.339 3.960 0.000 0.000 0.270 140 G C 0.399 175.317 174.900 0.030 0.000 1.423 140 G CA 0.208 45.316 45.100 0.014 0.000 1.055 140 G HN 1.021 nan 8.290 nan 0.000 0.536 141 N N -2.092 116.634 118.700 0.043 0.000 2.184 141 N HA 0.217 4.957 4.740 0.000 0.000 0.234 141 N C 1.208 176.765 175.510 0.078 0.000 1.282 141 N CA 0.559 53.645 53.050 0.060 0.000 0.877 141 N CB 0.297 38.809 38.487 0.041 0.000 1.184 141 N HN 0.428 nan 8.380 nan 0.000 0.510 142 A N 0.828 123.697 122.820 0.082 0.000 2.131 142 A HA -0.004 4.316 4.320 0.000 0.000 0.220 142 A C 1.850 179.504 177.584 0.117 0.000 1.158 142 A CA 0.711 52.801 52.037 0.089 0.000 0.665 142 A CB -0.652 18.399 19.000 0.085 0.000 0.795 142 A HN 0.447 nan 8.150 nan 0.000 0.460 143 I N -0.383 120.279 120.570 0.155 0.000 2.614 143 I HA -0.180 3.990 4.170 0.000 0.000 0.258 143 I C 1.730 177.939 176.117 0.154 0.000 1.189 143 I CA 1.168 62.576 61.300 0.180 0.000 1.462 143 I CB -0.248 37.929 38.000 0.296 0.000 1.092 143 I HN 0.449 nan 8.210 nan 0.000 0.442 144 E N 0.551 120.844 120.200 0.156 0.000 2.333 144 E HA -0.208 4.143 4.350 0.000 0.000 0.198 144 E C 1.953 178.670 176.600 0.195 0.000 1.007 144 E CA 0.506 57.024 56.400 0.196 0.000 0.845 144 E CB -0.028 29.734 29.700 0.102 0.000 0.766 144 E HN 0.529 nan 8.360 nan 0.000 0.507 145 R N 0.309 120.883 120.500 0.123 0.000 2.193 145 R HA -0.046 4.294 4.340 0.000 0.000 0.229 145 R C 2.261 178.612 176.300 0.085 0.000 1.110 145 R CA 0.802 56.958 56.100 0.094 0.000 0.988 145 R CB -0.091 30.253 30.300 0.073 0.000 0.871 145 R HN 0.023 nan 8.270 nan 0.000 0.458 146 S N 0.095 115.833 115.700 0.063 0.000 2.420 146 S HA -0.151 4.319 4.470 0.000 0.000 0.237 146 S C 1.486 176.023 174.600 -0.105 0.000 1.023 146 S CA 0.965 59.149 58.200 -0.027 0.000 0.991 146 S CB -0.336 62.807 63.200 -0.095 0.000 0.792 146 S HN 0.466 nan 8.310 nan 0.000 0.488 147 H N 0.774 119.815 119.070 -0.049 0.000 2.489 147 H HA 0.024 4.580 4.556 -0.000 0.000 0.293 147 H C 2.282 177.570 175.328 -0.067 0.000 1.066 147 H CA 1.005 57.005 56.048 -0.079 0.000 1.305 147 H CB 0.002 29.724 29.762 -0.067 0.000 1.386 147 H HN 0.372 nan 8.280 nan 0.000 0.551 148 K N 0.972 121.415 120.400 0.071 0.000 1.984 148 K HA -0.127 4.194 4.320 0.000 0.000 0.209 148 K C 1.684 178.301 176.600 0.028 0.000 1.046 148 K CA 1.036 57.350 56.287 0.045 0.000 0.934 148 K CB 0.160 32.687 32.500 0.045 0.000 0.717 148 K HN 0.146 nan 8.250 nan 0.000 0.438 149 N N 1.178 119.897 118.700 0.032 0.000 2.289 149 N HA -0.113 4.627 4.740 0.000 0.000 0.184 149 N C 1.812 177.341 175.510 0.032 0.000 1.016 149 N CA 0.907 54.002 53.050 0.075 0.000 0.872 149 N CB -0.152 38.428 38.487 0.154 0.000 0.973 149 N HN 0.294 nan 8.380 nan 0.000 0.433 150 I N 0.083 120.546 120.570 -0.179 0.000 2.315 150 I HA -0.176 3.994 4.170 0.000 0.000 0.248 150 I C 1.847 177.950 176.117 -0.023 0.000 1.117 150 I CA 0.715 61.811 61.300 -0.340 0.000 1.404 150 I CB -0.086 37.634 38.000 -0.467 0.000 1.071 150 I HN 0.024 nan 8.210 nan 0.000 0.419 151 S N 0.209 115.899 115.700 -0.017 0.000 2.371 151 S HA -0.119 4.352 4.470 0.000 0.000 0.224 151 S C 1.877 176.511 174.600 0.056 0.000 1.029 151 S CA 0.933 59.136 58.200 0.005 0.000 0.978 151 S CB -0.144 63.060 63.200 0.007 0.000 0.833 151 S HN 0.396 nan 8.310 nan 0.000 0.466 152 E N 1.235 121.480 120.200 0.076 0.000 2.051 152 E HA -0.087 4.263 4.350 0.000 0.000 0.192 152 E C 2.063 178.769 176.600 0.177 0.000 0.991 152 E CA 0.867 57.325 56.400 0.097 0.000 0.799 152 E CB -0.324 29.414 29.700 0.063 0.000 0.748 152 E HN 0.385 nan 8.360 nan 0.000 0.449 153 I N 1.101 121.821 120.570 0.250 0.000 2.394 153 I HA -0.175 3.995 4.170 0.000 0.000 0.251 153 I C 2.426 178.832 176.117 0.482 0.000 1.136 153 I CA 0.857 62.397 61.300 0.400 0.000 1.425 153 I CB -1.392 36.889 38.000 0.469 0.000 1.079 153 I HN -0.059 nan 8.210 nan 0.000 0.425 154 A N 1.180 124.219 122.820 0.365 0.000 1.902 154 A HA -0.202 4.119 4.320 0.000 0.000 0.217 154 A C 2.078 179.698 177.584 0.060 0.000 1.181 154 A CA 1.763 53.833 52.037 0.055 0.000 0.623 154 A CB -0.615 18.233 19.000 -0.252 0.000 0.818 154 A HN 0.390 nan 8.150 nan 0.000 0.443 155 N N -1.085 117.677 118.700 0.103 0.000 2.216 155 N HA -0.081 4.660 4.740 0.000 0.000 0.183 155 N C 1.285 176.895 175.510 0.167 0.000 1.017 155 N CA 1.123 54.233 53.050 0.099 0.000 0.861 155 N CB -0.550 37.994 38.487 0.095 0.000 0.986 155 N HN 0.483 nan 8.380 nan 0.000 0.428 156 F N 0.861 120.844 119.950 0.056 0.000 2.293 156 F HA 0.113 4.640 4.527 0.001 0.000 0.300 156 F C 1.304 177.137 175.800 0.055 0.000 1.086 156 F CA 0.973 59.006 58.000 0.055 0.000 1.375 156 F CB 0.012 39.052 39.000 0.067 0.000 1.045 156 F HN -0.058 nan 8.300 nan 0.000 0.516 157 M N -0.351 119.278 119.600 0.049 0.000 2.673 157 M HA 0.117 4.597 4.480 0.000 0.000 0.334 157 M C 1.103 177.382 176.300 -0.035 0.000 1.211 157 M CA -0.283 54.983 55.300 -0.058 0.000 0.962 157 M CB 0.480 33.107 32.600 0.044 0.000 1.343 157 M HN 0.049 nan 8.290 nan 0.000 0.511 158 L N 0.722 121.928 121.223 -0.028 0.000 2.265 158 L HA -0.100 4.240 4.340 0.000 0.000 0.215 158 L C 2.330 179.185 176.870 -0.024 0.000 1.117 158 L CA 1.906 56.728 54.840 -0.030 0.000 0.782 158 L CB -0.166 41.884 42.059 -0.014 0.000 0.914 158 L HN 0.418 nan 8.230 nan 0.000 0.441 159 S N -2.557 113.121 115.700 -0.037 0.000 2.558 159 S HA 0.114 4.585 4.470 0.000 0.000 0.217 159 S C 0.744 175.346 174.600 0.002 0.000 0.975 159 S CA -0.394 57.793 58.200 -0.023 0.000 0.912 159 S CB -0.286 62.885 63.200 -0.048 0.000 0.776 159 S HN 0.340 nan 8.310 nan 0.000 0.526 160 E N 1.493 121.691 120.200 -0.003 0.000 2.314 160 E HA 0.376 4.726 4.350 0.000 0.000 0.262 160 E C -0.126 176.537 176.600 0.105 0.000 1.093 160 E CA -0.260 56.172 56.400 0.054 0.000 0.908 160 E CB 1.204 30.880 29.700 -0.040 0.000 1.091 160 E HN 0.201 nan 8.360 nan 0.000 0.425 161 S N 0.204 116.035 115.700 0.219 0.000 2.554 161 S HA 0.034 4.504 4.470 0.000 0.000 0.226 161 S C 0.029 174.776 174.600 0.244 0.000 0.980 161 S CA -0.260 58.073 58.200 0.222 0.000 0.939 161 S CB -0.058 63.286 63.200 0.240 0.000 0.832 161 S HN 0.424 nan 8.310 nan 0.000 0.486 162 H N -1.231 117.887 119.070 0.081 0.000 2.895 162 H HA 0.594 5.150 4.556 0.000 0.000 0.373 162 H C -1.881 173.570 175.328 0.205 0.000 1.174 162 H CA -1.388 54.723 56.048 0.105 0.000 1.144 162 H CB 0.932 30.736 29.762 0.070 0.000 1.793 162 H HN 0.054 nan 8.280 nan 0.000 0.551 163 F N 4.012 123.929 119.950 -0.056 0.000 2.824 163 F HA 0.332 4.859 4.527 -0.000 0.000 0.375 163 F C -2.543 173.277 175.800 0.034 0.000 1.190 163 F CA -2.613 55.346 58.000 -0.068 0.000 1.180 163 F CB 1.853 40.842 39.000 -0.020 0.000 1.477 163 F HN 0.282 nan 8.300 nan 0.000 0.542 164 P HA -0.010 nan 4.420 nan 0.000 0.237 164 P C -0.954 176.168 177.300 -0.298 0.000 1.723 164 P CA 0.217 63.228 63.100 -0.148 0.000 0.882 164 P CB -0.648 31.039 31.700 -0.020 0.000 1.810 165 Y N 1.315 121.235 120.300 -0.633 0.000 2.350 165 Y HA 0.292 4.842 4.550 -0.000 0.000 0.340 165 Y C -0.188 175.525 175.900 -0.311 0.000 1.006 165 Y CA -0.576 57.190 58.100 -0.557 0.000 1.166 165 Y CB 0.985 38.917 38.460 -0.879 0.000 1.168 165 Y HN -0.162 nan 8.280 nan 0.000 0.502 166 V N 7.500 127.255 119.914 -0.264 0.000 2.495 166 V HA 0.421 4.541 4.120 0.000 0.000 0.298 166 V C -1.063 174.871 176.094 -0.267 0.000 1.031 166 V CA -0.980 61.168 62.300 -0.254 0.000 0.871 166 V CB 1.546 33.121 31.823 -0.413 0.000 0.988 166 V HN 0.575 nan 8.190 nan 0.000 0.432 167 L N 5.291 126.361 121.223 -0.254 0.000 2.372 167 L HA 0.691 5.031 4.340 0.000 0.000 0.274 167 L C -1.216 175.442 176.870 -0.354 0.000 0.988 167 L CA -0.091 54.636 54.840 -0.187 0.000 0.833 167 L CB 1.139 43.178 42.059 -0.034 0.000 1.236 167 L HN 0.463 nan 8.230 nan 0.000 0.410 168 F N 5.796 125.644 119.950 -0.170 0.000 2.410 168 F HA 0.587 5.114 4.527 -0.000 0.000 0.349 168 F C -0.268 175.468 175.800 -0.107 0.000 1.117 168 F CA -0.523 57.331 58.000 -0.244 0.000 1.104 168 F CB 1.263 39.845 39.000 -0.698 0.000 1.122 168 F HN 0.170 nan 8.300 nan 0.000 0.483 169 L N 2.962 124.350 121.223 0.275 0.000 2.342 169 L HA 0.624 4.964 4.340 0.000 0.000 0.271 169 L C -0.510 176.568 176.870 0.348 0.000 1.008 169 L CA -0.925 53.906 54.840 -0.015 0.000 0.818 169 L CB 1.722 43.434 42.059 -0.579 0.000 1.296 169 L HN 0.786 nan 8.230 nan 0.000 0.427 170 E N 0.737 121.143 120.200 0.345 0.000 2.380 170 E HA 0.744 5.094 4.350 0.000 0.000 0.281 170 E C -0.588 176.339 176.600 0.544 0.000 0.999 170 E CA -0.800 55.860 56.400 0.433 0.000 0.800 170 E CB 2.397 32.316 29.700 0.365 0.000 1.228 170 E HN 0.780 nan 8.360 nan 0.000 0.436 171 G N 0.611 109.626 108.800 0.358 0.000 2.361 171 G HA2 -0.018 3.942 3.960 0.000 0.000 0.331 171 G HA3 -0.018 3.942 3.960 0.000 0.000 0.331 171 G C 0.124 175.051 174.900 0.046 0.000 1.324 171 G CA -0.253 44.966 45.100 0.199 0.000 0.984 171 G HN 0.410 nan 8.290 nan 0.000 0.586 172 S N -0.502 115.177 115.700 -0.034 0.000 2.474 172 S HA -0.046 4.424 4.470 0.000 0.000 0.235 172 S C 1.627 176.130 174.600 -0.161 0.000 0.997 172 S CA 1.377 59.539 58.200 -0.064 0.000 0.949 172 S CB -0.234 62.938 63.200 -0.047 0.000 0.766 172 S HN 0.544 nan 8.310 nan 0.000 0.517 173 N N 0.108 118.568 118.700 -0.401 0.000 2.336 173 N HA 0.130 4.871 4.740 0.000 0.000 0.189 173 N C -0.766 174.279 175.510 -0.774 0.000 1.113 173 N CA 0.214 52.889 53.050 -0.625 0.000 0.858 173 N CB 0.278 38.285 38.487 -0.800 0.000 0.970 173 N HN 0.285 nan 8.380 nan 0.000 0.471 174 F N 0.815 120.813 119.950 0.080 0.000 2.688 174 F HA 0.345 4.872 4.527 0.000 0.000 0.376 174 F C -0.566 175.275 175.800 0.067 0.000 1.428 174 F CA -0.801 57.248 58.000 0.083 0.000 1.156 174 F CB 0.002 39.060 39.000 0.097 0.000 1.141 174 F HN -0.171 nan 8.300 nan 0.000 0.521 175 L N 0.751 122.072 121.223 0.164 0.000 2.350 175 L HA 0.428 4.768 4.340 0.000 0.000 0.275 175 L C 1.362 178.298 176.870 0.109 0.000 1.099 175 L CA 0.330 55.244 54.840 0.124 0.000 0.808 175 L CB 1.291 43.429 42.059 0.132 0.000 1.149 175 L HN 0.396 nan 8.230 nan 0.000 0.442 176 T N -2.218 112.286 114.554 -0.084 0.000 3.043 176 T HA 0.330 4.680 4.350 0.000 0.000 0.272 176 T C 0.021 174.213 174.700 -0.847 0.000 0.990 176 T CA -0.260 61.623 62.100 -0.363 0.000 0.897 176 T CB -0.128 68.628 68.868 -0.187 0.000 1.111 176 T HN 0.627 nan 8.240 nan 0.000 0.529 177 E N 0.639 120.521 120.200 -0.530 0.000 2.392 177 E HA 0.406 4.756 4.350 0.000 0.000 0.279 177 E C -1.698 174.897 176.600 -0.009 0.000 0.964 177 E CA -1.169 55.007 56.400 -0.373 0.000 0.777 177 E CB 0.733 30.313 29.700 -0.200 0.000 1.249 177 E HN 0.167 nan 8.360 nan 0.000 0.449 178 N N 1.372 120.150 118.700 0.130 0.000 2.518 178 N HA 0.361 5.101 4.740 0.000 0.000 0.266 178 N C -0.310 175.239 175.510 0.065 0.000 1.196 178 N CA 0.000 53.141 53.050 0.151 0.000 0.947 178 N CB 0.751 39.327 38.487 0.148 0.000 1.098 178 N HN 0.441 nan 8.380 nan 0.000 0.450 179 I N -2.796 117.807 120.570 0.055 0.000 2.969 179 I HA 0.615 4.785 4.170 0.000 0.000 0.307 179 I C -1.018 175.113 176.117 0.024 0.000 1.149 179 I CA -0.934 60.383 61.300 0.029 0.000 1.008 179 I CB 2.401 40.413 38.000 0.020 0.000 1.232 179 I HN 0.225 nan 8.210 nan 0.000 0.435 180 S N 4.412 120.122 115.700 0.015 0.000 2.561 180 S HA 0.673 5.143 4.470 0.000 0.000 0.303 180 S C -0.630 173.975 174.600 0.008 0.000 1.110 180 S CA -0.523 57.684 58.200 0.012 0.000 1.034 180 S CB 1.422 64.629 63.200 0.010 0.000 1.010 180 S HN 0.379 nan 8.310 nan 0.000 0.482 181 I N 2.962 123.536 120.570 0.007 0.000 2.406 181 I HA 0.350 4.520 4.170 0.000 0.000 0.290 181 I C 0.187 176.306 176.117 0.003 0.000 0.999 181 I CA -0.482 60.821 61.300 0.004 0.000 1.124 181 I CB 1.212 39.214 38.000 0.004 0.000 1.289 181 I HN 0.435 nan 8.210 nan 0.000 0.441 182 T N 6.689 121.244 114.554 0.002 0.000 2.767 182 T HA 0.449 4.800 4.350 0.000 0.000 0.288 182 T C 0.544 175.245 174.700 0.001 0.000 0.963 182 T CA -0.700 61.401 62.100 0.001 0.000 1.019 182 T CB 1.037 69.906 68.868 0.001 0.000 0.923 182 T HN 0.562 nan 8.240 nan 0.000 0.468 183 R N 2.967 123.468 120.500 0.001 0.000 2.546 183 R HA 0.387 4.727 4.340 0.000 0.000 0.266 183 R C -2.251 174.048 176.300 -0.000 0.000 1.086 183 R CA -1.825 54.275 56.100 0.000 0.000 1.160 183 R CB -0.435 29.865 30.300 0.000 0.000 1.138 183 R HN 0.202 nan 8.270 nan 0.000 0.567 184 P HA -0.123 nan 4.420 nan 0.000 0.221 184 P C -0.226 177.073 177.300 -0.001 0.000 1.145 184 P CA 1.301 64.400 63.100 -0.001 0.000 0.795 184 P CB 0.102 31.801 31.700 -0.001 0.000 0.775 185 D N -1.988 118.412 120.400 -0.001 0.000 2.149 185 D HA 0.067 4.707 4.640 0.000 0.000 0.201 185 D C 1.750 178.050 176.300 -0.000 0.000 0.972 185 D CA 1.759 55.758 54.000 -0.001 0.000 0.835 185 D CB -0.417 40.382 40.800 -0.001 0.000 0.966 185 D HN 0.191 nan 8.370 nan 0.000 0.476 186 G N -0.205 108.595 108.800 -0.000 0.000 2.336 186 G HA2 -0.233 3.727 3.960 0.000 0.000 0.194 186 G HA3 -0.233 3.727 3.960 0.000 0.000 0.194 186 G C 0.381 175.281 174.900 0.000 0.000 0.999 186 G CA -0.239 44.861 45.100 0.000 0.000 0.669 186 G HN 0.311 nan 8.290 nan 0.000 0.482 187 R N 1.323 121.823 120.500 0.000 0.000 2.489 187 R HA 0.457 4.797 4.340 0.000 0.000 0.287 187 R C 0.616 176.917 176.300 0.001 0.000 1.053 187 R CA 0.328 56.429 56.100 0.001 0.000 1.036 187 R CB 0.656 30.956 30.300 0.000 0.000 0.966 187 R HN 0.593 nan 8.270 nan 0.000 0.432 188 V N 3.119 123.034 119.914 0.002 0.000 2.385 188 V HA 0.333 4.454 4.120 0.000 0.000 0.269 188 V C -0.059 176.037 176.094 0.003 0.000 1.043 188 V CA -0.837 61.465 62.300 0.003 0.000 0.906 188 V CB 1.466 33.292 31.823 0.004 0.000 0.995 188 V HN 0.439 nan 8.190 nan 0.000 0.467 189 V N 6.298 126.214 119.914 0.003 0.000 2.353 189 V HA 0.274 4.394 4.120 0.000 0.000 0.264 189 V C 0.509 176.607 176.094 0.006 0.000 1.049 189 V CA -0.403 61.899 62.300 0.003 0.000 0.896 189 V CB 0.041 31.865 31.823 0.002 0.000 1.025 189 V HN 0.926 nan 8.190 nan 0.000 0.475 190 N N 6.150 124.854 118.700 0.007 0.000 2.430 190 N HA 0.348 5.088 4.740 0.000 0.000 0.265 190 N C -0.754 174.764 175.510 0.012 0.000 1.100 190 N CA -0.206 52.851 53.050 0.011 0.000 0.961 190 N CB 1.755 40.248 38.487 0.011 0.000 1.075 190 N HN 0.506 nan 8.380 nan 0.000 0.478 191 L N 2.174 123.410 121.223 0.021 0.000 2.296 191 L HA 0.347 4.688 4.340 0.000 0.000 0.286 191 L C 0.485 177.382 176.870 0.044 0.000 1.023 191 L CA -0.557 54.297 54.840 0.024 0.000 0.812 191 L CB 1.263 43.337 42.059 0.025 0.000 1.223 191 L HN 0.281 nan 8.230 nan 0.000 0.421 192 E N 2.177 122.391 120.200 0.023 0.000 2.146 192 E HA 0.068 4.418 4.350 0.000 0.000 0.282 192 E C -0.015 176.588 176.600 0.004 0.000 0.989 192 E CA -0.381 56.026 56.400 0.011 0.000 0.799 192 E CB 1.265 30.931 29.700 -0.056 0.000 1.088 192 E HN 0.560 nan 8.360 nan 0.000 0.397 193 Y N 4.116 124.418 120.300 0.003 0.000 2.274 193 Y HA -0.211 4.339 4.550 -0.000 0.000 0.290 193 Y C 1.420 177.326 175.900 0.010 0.000 1.145 193 Y CA 1.456 59.560 58.100 0.008 0.000 1.203 193 Y CB -0.312 38.158 38.460 0.016 0.000 0.984 193 Y HN 0.410 nan 8.280 nan 0.000 0.533 194 N N 0.731 118.963 118.700 -0.780 0.000 2.515 194 N HA -0.059 4.681 4.740 0.000 0.000 0.191 194 N C 0.149 175.521 175.510 -0.230 0.000 1.182 194 N CA 0.638 53.358 53.050 -0.549 0.000 0.879 194 N CB -0.090 37.983 38.487 -0.690 0.000 0.984 194 N HN 0.299 nan 8.380 nan 0.000 0.453 195 S N -0.105 115.504 115.700 -0.152 0.000 2.499 195 S HA 0.402 4.872 4.470 0.000 0.000 0.275 195 S C 1.303 175.873 174.600 -0.050 0.000 1.257 195 S CA -0.602 57.547 58.200 -0.084 0.000 1.050 195 S CB 0.716 63.879 63.200 -0.062 0.000 0.937 195 S HN 0.386 nan 8.310 nan 0.000 0.490 196 G N 4.334 113.109 108.800 -0.041 0.000 2.776 196 G HA2 0.005 3.965 3.960 0.000 0.000 0.209 196 G HA3 0.005 3.965 3.960 0.000 0.000 0.209 196 G C 0.973 175.861 174.900 -0.021 0.000 1.145 196 G CA 0.195 45.281 45.100 -0.023 0.000 0.791 196 G HN 0.805 nan 8.290 nan 0.000 0.530 197 I N -0.678 119.876 120.570 -0.026 0.000 2.716 197 I HA 0.083 4.254 4.170 0.000 0.000 0.259 197 I C 2.163 178.262 176.117 -0.030 0.000 1.172 197 I CA 0.652 61.938 61.300 -0.024 0.000 1.478 197 I CB 0.126 38.112 38.000 -0.023 0.000 1.104 197 I HN 0.175 nan 8.210 nan 0.000 0.439 198 L N -1.370 119.832 121.223 -0.035 0.000 2.641 198 L HA 0.157 4.497 4.340 0.000 0.000 0.207 198 L C 1.046 177.873 176.870 -0.072 0.000 1.049 198 L CA -0.024 54.782 54.840 -0.055 0.000 0.866 198 L CB -0.174 41.856 42.059 -0.048 0.000 1.264 198 L HN 0.112 nan 8.230 nan 0.000 0.483 199 N N 1.918 120.599 118.700 -0.031 0.000 2.411 199 N HA -0.053 4.687 4.740 0.000 0.000 0.265 199 N C 0.023 175.545 175.510 0.020 0.000 1.266 199 N CA 0.419 53.472 53.050 0.005 0.000 0.889 199 N CB 0.664 39.184 38.487 0.055 0.000 1.069 199 N HN 0.139 nan 8.380 nan 0.000 0.476 200 R N 3.528 124.055 120.500 0.046 0.000 2.596 200 R HA 0.110 4.450 4.340 0.000 0.000 0.369 200 R C 0.987 177.448 176.300 0.269 0.000 1.042 200 R CA -0.484 55.692 56.100 0.128 0.000 1.120 200 R CB -0.209 30.149 30.300 0.098 0.000 1.353 200 R HN 0.478 nan 8.270 nan 0.000 0.564 201 L N 1.360 122.749 121.223 0.277 0.000 2.191 201 L HA -0.100 4.240 4.340 0.000 0.000 0.212 201 L C 1.332 178.295 176.870 0.155 0.000 1.103 201 L CA 1.822 56.816 54.840 0.257 0.000 0.769 201 L CB -0.192 42.003 42.059 0.226 0.000 0.908 201 L HN 0.115 nan 8.230 nan 0.000 0.438 202 D N -0.889 119.587 120.400 0.127 0.000 2.348 202 D HA -0.094 4.546 4.640 0.000 0.000 0.216 202 D C 1.410 177.765 176.300 0.091 0.000 0.970 202 D CA 0.316 54.369 54.000 0.089 0.000 0.889 202 D CB 0.133 40.972 40.800 0.065 0.000 0.912 202 D HN 0.289 nan 8.370 nan 0.000 0.524 203 R N 0.362 120.937 120.500 0.124 0.000 2.313 203 R HA 0.149 4.489 4.340 0.000 0.000 0.199 203 R C 1.587 178.028 176.300 0.236 0.000 0.958 203 R CA 0.084 56.268 56.100 0.141 0.000 1.047 203 R CB 0.106 30.496 30.300 0.150 0.000 0.955 203 R HN 0.316 nan 8.270 nan 0.000 0.481 204 L N -0.925 120.400 121.223 0.170 0.000 2.948 204 L HA 0.071 4.411 4.340 0.000 0.000 0.259 204 L C 1.744 178.641 176.870 0.045 0.000 1.136 204 L CA 0.380 55.281 54.840 0.102 0.000 0.959 204 L CB 0.138 42.185 42.059 -0.019 0.000 1.370 204 L HN 0.031 nan 8.230 nan 0.000 0.552 205 T N -1.569 113.017 114.554 0.052 0.000 2.946 205 T HA -0.146 4.204 4.350 0.000 0.000 0.271 205 T C 1.786 176.480 174.700 -0.011 0.000 1.104 205 T CA 1.134 63.244 62.100 0.017 0.000 1.114 205 T CB -0.177 68.708 68.868 0.029 0.000 0.867 205 T HN 0.280 nan 8.240 nan 0.000 0.513 206 A N 1.408 124.240 122.820 0.020 0.000 2.014 206 A HA 0.495 4.815 4.320 0.000 0.000 0.218 206 A C 2.751 180.221 177.584 -0.190 0.000 1.163 206 A CA 1.217 53.216 52.037 -0.062 0.000 0.652 206 A CB -1.122 17.859 19.000 -0.032 0.000 0.808 206 A HN 0.711 nan 8.150 nan 0.000 0.449 207 A N 1.118 123.884 122.820 -0.090 0.000 2.019 207 A HA -0.146 4.174 4.320 0.000 0.000 0.219 207 A C 1.401 178.836 177.584 -0.248 0.000 1.164 207 A CA 1.681 53.591 52.037 -0.212 0.000 0.644 207 A CB -0.443 18.391 19.000 -0.276 0.000 0.805 207 A HN 0.728 nan 8.150 nan 0.000 0.449 208 N N -3.404 115.190 118.700 -0.177 0.000 2.291 208 N HA 0.138 4.878 4.740 0.000 0.000 0.244 208 N C -0.354 175.229 175.510 0.121 0.000 1.216 208 N CA -0.369 52.672 53.050 -0.015 0.000 0.879 208 N CB -0.691 37.814 38.487 0.030 0.000 1.167 208 N HN 0.307 nan 8.380 nan 0.000 0.515 209 Y N 0.326 120.619 120.300 -0.012 0.000 3.825 209 Y HA -0.181 4.369 4.550 0.001 0.000 0.221 209 Y C 1.580 177.477 175.900 -0.006 0.000 1.195 209 Y CA 0.823 58.915 58.100 -0.013 0.000 1.699 209 Y CB -1.919 36.525 38.460 -0.027 0.000 1.531 209 Y HN 0.462 nan 8.280 nan 0.000 0.640 210 G N -1.415 107.434 108.800 0.082 0.000 2.162 210 G HA2 -0.370 3.590 3.960 0.000 0.000 0.260 210 G HA3 -0.370 3.590 3.960 0.000 0.000 0.260 210 G C 0.364 175.299 174.900 0.058 0.000 0.976 210 G CA 0.276 45.413 45.100 0.061 0.000 0.655 210 G HN 0.457 nan 8.290 nan 0.000 0.533 211 M N 1.867 121.510 119.600 0.072 0.000 2.232 211 M HA 0.289 4.769 4.480 0.000 0.000 0.321 211 M C -1.340 174.969 176.300 0.016 0.000 1.101 211 M CA -1.290 54.039 55.300 0.048 0.000 1.181 211 M CB -0.041 32.596 32.600 0.062 0.000 1.432 211 M HN 0.016 nan 8.290 nan 0.000 0.457 212 P HA 0.019 nan 4.420 nan 0.000 0.264 212 P C -0.761 176.498 177.300 -0.068 0.000 1.183 212 P CA 0.258 63.344 63.100 -0.023 0.000 0.763 212 P CB -0.132 31.557 31.700 -0.018 0.000 0.807 213 I N -1.345 119.173 120.570 -0.086 0.000 3.211 213 I HA 0.236 4.406 4.170 0.000 0.000 0.297 213 I C 0.579 176.531 176.117 -0.275 0.000 1.095 213 I CA -0.619 60.582 61.300 -0.165 0.000 1.239 213 I CB -0.141 37.796 38.000 -0.105 0.000 1.455 213 I HN 0.252 nan 8.210 nan 0.000 0.630 214 N N 0.797 119.168 118.700 -0.549 0.000 2.725 214 N HA -0.174 4.566 4.740 0.000 0.000 0.249 214 N C -0.813 174.299 175.510 -0.662 0.000 1.103 214 N CA 1.090 53.652 53.050 -0.814 0.000 0.707 214 N CB -1.393 36.977 38.487 -0.195 0.000 1.043 214 N HN 0.736 nan 8.380 nan 0.000 0.553 215 S N -0.063 115.271 115.700 -0.610 0.000 2.599 215 S HA 0.360 4.830 4.470 0.000 0.000 0.287 215 S C -0.065 174.527 174.600 -0.013 0.000 1.105 215 S CA -0.852 57.248 58.200 -0.168 0.000 0.899 215 S CB 2.397 65.546 63.200 -0.084 0.000 1.100 215 S HN 0.259 nan 8.310 nan 0.000 0.482 216 N N 1.654 120.424 118.700 0.116 0.000 2.439 216 N HA 0.198 4.938 4.740 0.000 0.000 0.243 216 N C -0.882 174.677 175.510 0.082 0.000 1.088 216 N CA -0.300 52.831 53.050 0.135 0.000 0.940 216 N CB -0.012 38.547 38.487 0.119 0.000 1.180 216 N HN 0.356 nan 8.380 nan 0.000 0.505 217 L N 3.786 125.060 121.223 0.084 0.000 2.984 217 L HA 0.230 4.570 4.340 0.000 0.000 0.246 217 L C 1.774 178.712 176.870 0.114 0.000 1.268 217 L CA -0.076 54.815 54.840 0.085 0.000 1.054 217 L CB -0.785 41.325 42.059 0.085 0.000 1.393 217 L HN 0.615 nan 8.230 nan 0.000 0.532 218 C N -0.128 119.235 119.300 0.106 0.000 2.432 218 C HA -0.062 4.398 4.460 0.000 0.000 0.277 218 C C 1.622 176.704 174.990 0.154 0.000 1.249 218 C CA 0.146 59.242 59.018 0.129 0.000 1.725 218 C CB -0.451 27.350 27.740 0.102 0.000 2.028 218 C HN 0.367 nan 8.230 nan 0.000 0.477 219 I N 3.187 123.824 120.570 0.112 0.000 2.587 219 I HA 0.068 4.238 4.170 0.000 0.000 0.284 219 I C -0.236 175.915 176.117 0.056 0.000 1.134 219 I CA 0.098 61.459 61.300 0.101 0.000 1.410 219 I CB -0.091 37.955 38.000 0.077 0.000 1.392 219 I HN 0.390 nan 8.210 nan 0.000 0.545 220 N N 6.928 125.640 118.700 0.020 0.000 2.492 220 N HA 0.062 4.802 4.740 0.000 0.000 0.262 220 N C -0.151 175.196 175.510 -0.272 0.000 1.202 220 N CA 0.046 53.003 53.050 -0.156 0.000 0.926 220 N CB 0.752 39.072 38.487 -0.278 0.000 1.078 220 N HN 0.529 nan 8.380 nan 0.000 0.454 221 K N 1.598 121.806 120.400 -0.321 0.000 2.110 221 K HA 0.356 4.676 4.320 0.000 0.000 0.263 221 K C -1.141 175.177 176.600 -0.470 0.000 0.975 221 K CA -0.391 55.745 56.287 -0.252 0.000 0.895 221 K CB 0.542 32.945 32.500 -0.162 0.000 1.060 221 K HN 0.277 nan 8.250 nan 0.000 0.448 222 F N 3.626 123.540 119.950 -0.060 0.000 2.427 222 F HA 0.246 4.773 4.527 0.000 0.000 0.348 222 F C 0.215 175.979 175.800 -0.059 0.000 1.125 222 F CA -0.693 57.271 58.000 -0.060 0.000 0.989 222 F CB 1.643 40.620 39.000 -0.038 0.000 1.165 222 F HN 0.261 nan 8.300 nan 0.000 0.442 223 V N 1.184 121.136 119.914 0.063 0.000 3.240 223 V HA 0.811 4.932 4.120 0.000 0.000 0.306 223 V C -1.034 175.091 176.094 0.053 0.000 1.227 223 V CA -1.048 61.270 62.300 0.031 0.000 1.047 223 V CB 2.140 33.943 31.823 -0.034 0.000 1.203 223 V HN 0.907 nan 8.190 nan 0.000 0.471 224 N N -2.785 115.945 118.700 0.051 0.000 3.997 224 N HA 0.252 4.992 4.740 0.000 0.000 0.209 224 N C -0.156 175.413 175.510 0.099 0.000 1.108 224 N CA -0.553 52.537 53.050 0.067 0.000 1.020 224 N CB 0.782 39.297 38.487 0.048 0.000 1.628 224 N HN 0.820 nan 8.380 nan 0.000 0.588 225 H N 0.008 119.077 119.070 -0.002 0.000 2.379 225 H HA 0.277 4.833 4.556 0.000 0.000 0.308 225 H C -0.063 175.264 175.328 -0.001 0.000 1.047 225 H CA 0.754 56.801 56.048 -0.002 0.000 1.371 225 H CB 0.522 30.283 29.762 -0.001 0.000 1.449 225 H HN 0.421 nan 8.280 nan 0.000 0.564 226 K N 0.727 121.178 120.400 0.085 0.000 2.307 226 K HA 0.115 4.435 4.320 0.000 0.000 0.239 226 K C -0.679 175.933 176.600 0.020 0.000 1.083 226 K CA -0.750 55.552 56.287 0.024 0.000 0.913 226 K CB 0.147 32.676 32.500 0.048 0.000 1.322 226 K HN 0.008 nan 8.250 nan 0.000 0.514 227 D N 1.547 121.952 120.400 0.009 0.000 2.429 227 D HA 0.012 4.652 4.640 0.000 0.000 0.253 227 D C 0.418 176.726 176.300 0.013 0.000 1.294 227 D CA 0.691 54.694 54.000 0.005 0.000 1.063 227 D CB 0.159 40.958 40.800 -0.002 0.000 1.096 227 D HN 0.460 nan 8.370 nan 0.000 0.516 228 K N 0.975 121.388 120.400 0.022 0.000 2.625 228 K HA 0.091 4.411 4.320 0.000 0.000 0.202 228 K C -0.633 175.984 176.600 0.028 0.000 1.412 228 K CA -0.023 56.280 56.287 0.026 0.000 0.989 228 K CB 0.525 33.047 32.500 0.037 0.000 1.682 228 K HN 0.187 nan 8.250 nan 0.000 0.496 229 S N 0.225 115.949 115.700 0.041 0.000 2.881 229 S HA -0.069 4.401 4.470 0.000 0.000 0.852 229 S C -0.768 173.882 174.600 0.083 0.000 0.877 229 S CA 0.273 58.511 58.200 0.063 0.000 1.464 229 S CB -0.968 62.256 63.200 0.040 0.000 1.049 229 S HN 0.311 nan 8.310 nan 0.000 0.322 230 I N 5.216 125.848 120.570 0.103 0.000 2.730 230 I HA 0.541 4.711 4.170 0.000 0.000 0.298 230 I C 0.176 176.316 176.117 0.040 0.000 1.089 230 I CA -0.773 60.562 61.300 0.058 0.000 1.041 230 I CB 2.167 40.162 38.000 -0.007 0.000 1.235 230 I HN 0.723 nan 8.210 nan 0.000 0.423 231 M N 6.152 125.717 119.600 -0.057 0.000 2.149 231 M HA 0.536 5.016 4.480 0.000 0.000 0.342 231 M C -1.662 174.434 176.300 -0.341 0.000 1.068 231 M CA -0.574 54.523 55.300 -0.339 0.000 0.991 231 M CB 1.094 33.533 32.600 -0.269 0.000 1.596 231 M HN 0.470 nan 8.290 nan 0.000 0.439 232 L N 5.097 126.042 121.223 -0.463 0.000 2.307 232 L HA 0.393 4.733 4.340 0.000 0.000 0.282 232 L C -0.352 176.345 176.870 -0.288 0.000 1.051 232 L CA -0.501 54.066 54.840 -0.456 0.000 0.804 232 L CB 1.402 42.992 42.059 -0.781 0.000 1.197 232 L HN 0.706 nan 8.230 nan 0.000 0.431 233 Q N 2.921 122.644 119.800 -0.129 0.000 2.508 233 Q HA 0.493 4.833 4.340 0.000 0.000 0.247 233 Q C -0.554 175.403 176.000 -0.072 0.000 1.047 233 Q CA -0.414 55.211 55.803 -0.297 0.000 0.783 233 Q CB 1.894 30.165 28.738 -0.778 0.000 1.172 233 Q HN 0.731 nan 8.270 nan 0.000 0.515 234 A N 1.563 124.497 122.820 0.190 0.000 2.289 234 A HA 0.742 5.063 4.320 0.000 0.000 0.298 234 A C -0.129 177.679 177.584 0.372 0.000 1.208 234 A CA -0.382 51.825 52.037 0.284 0.000 0.845 234 A CB 0.687 19.849 19.000 0.269 0.000 1.125 234 A HN 0.683 nan 8.150 nan 0.000 0.517 235 A N 2.273 125.266 122.820 0.288 0.000 2.316 235 A HA 0.603 4.923 4.320 0.000 0.000 0.284 235 A C 0.496 178.140 177.584 0.100 0.000 1.115 235 A CA -0.337 51.841 52.037 0.235 0.000 0.812 235 A CB 0.235 19.299 19.000 0.105 0.000 1.064 235 A HN 0.855 nan 8.150 nan 0.000 0.489 236 S N 1.431 117.182 115.700 0.085 0.000 2.448 236 S HA 0.363 4.833 4.470 0.000 0.000 0.279 236 S C -0.199 174.407 174.600 0.010 0.000 1.195 236 S CA 0.016 58.249 58.200 0.056 0.000 1.051 236 S CB -0.193 63.118 63.200 0.186 0.000 0.948 236 S HN 0.472 nan 8.310 nan 0.000 0.493 237 I N 4.503 125.007 120.570 -0.109 0.000 2.337 237 I HA 0.293 4.463 4.170 0.000 0.000 0.285 237 I C -1.041 174.965 176.117 -0.184 0.000 1.041 237 I CA -0.540 60.691 61.300 -0.115 0.000 1.199 237 I CB 0.409 38.346 38.000 -0.104 0.000 1.370 237 I HN 0.517 nan 8.210 nan 0.000 0.470 238 Y N 3.928 124.133 120.300 -0.158 0.000 2.361 238 Y HA 0.531 5.081 4.550 -0.000 0.000 0.332 238 Y C 0.655 176.732 175.900 0.296 0.000 1.101 238 Y CA -0.429 57.702 58.100 0.052 0.000 1.137 238 Y CB 1.965 40.387 38.460 -0.064 0.000 1.207 238 Y HN 0.377 nan 8.280 nan 0.000 0.463 239 T N 1.935 116.803 114.554 0.523 0.000 2.903 239 T HA 0.312 4.662 4.350 0.000 0.000 0.299 239 T C -1.441 173.362 174.700 0.171 0.000 1.093 239 T CA -0.771 61.574 62.100 0.409 0.000 1.002 239 T CB 1.448 70.427 68.868 0.184 0.000 1.127 239 T HN 0.513 nan 8.240 nan 0.000 0.488 240 Q N 2.373 122.132 119.800 -0.069 0.000 2.569 240 Q HA 0.505 4.845 4.340 0.000 0.000 0.226 240 Q C 1.102 177.030 176.000 -0.120 0.000 1.136 240 Q CA 0.061 55.620 55.803 -0.407 0.000 0.947 240 Q CB 0.113 28.400 28.738 -0.752 0.000 1.218 240 Q HN 0.919 nan 8.270 nan 0.000 0.547 241 G N 2.664 111.417 108.800 -0.078 0.000 2.625 241 G HA2 -0.179 3.781 3.960 0.000 0.000 0.214 241 G HA3 -0.179 3.781 3.960 0.000 0.000 0.214 241 G C 0.485 175.355 174.900 -0.049 0.000 1.132 241 G CA 0.411 45.490 45.100 -0.034 0.000 0.782 241 G HN 0.536 nan 8.290 nan 0.000 0.538 242 D N 0.001 120.353 120.400 -0.079 0.000 2.194 242 D HA 0.158 4.798 4.640 0.000 0.000 0.204 242 D C 2.152 178.433 176.300 -0.033 0.000 0.964 242 D CA 1.310 55.273 54.000 -0.062 0.000 0.846 242 D CB -0.066 40.683 40.800 -0.084 0.000 0.962 242 D HN 0.373 nan 8.370 nan 0.000 0.490 243 G N -0.404 108.379 108.800 -0.027 0.000 2.179 243 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 243 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 243 G C 0.534 175.434 174.900 0.001 0.000 0.990 243 G CA -0.350 44.754 45.100 0.008 0.000 0.646 243 G HN 0.130 nan 8.290 nan 0.000 0.517 244 R N 0.569 121.044 120.500 -0.041 0.000 2.541 244 R HA 0.467 4.807 4.340 0.000 0.000 0.263 244 R C 0.349 176.623 176.300 -0.043 0.000 1.112 244 R CA -0.494 55.582 56.100 -0.040 0.000 1.170 244 R CB 0.307 30.569 30.300 -0.063 0.000 1.167 244 R HN 0.311 nan 8.270 nan 0.000 0.582 245 E N 0.434 120.634 120.200 -0.001 0.000 2.374 245 E HA 0.009 4.360 4.350 0.000 0.000 0.260 245 E C -0.340 176.280 176.600 0.032 0.000 1.101 245 E CA -0.025 56.412 56.400 0.063 0.000 0.907 245 E CB 0.407 30.157 29.700 0.084 0.000 1.014 245 E HN 0.338 nan 8.360 nan 0.000 0.427 246 W N 1.126 122.454 121.300 0.046 0.000 2.190 246 W HA 0.010 4.669 4.660 -0.000 0.000 0.330 246 W C 0.813 177.317 176.519 -0.025 0.000 1.299 246 W CA 0.058 57.405 57.345 0.003 0.000 1.215 246 W CB 0.608 30.031 29.460 -0.061 0.000 1.147 246 W HN 0.228 nan 8.180 nan 0.000 0.563 247 D N 1.798 122.390 120.400 0.321 0.000 2.295 247 D HA 0.067 4.707 4.640 0.000 0.000 0.248 247 D C 0.828 177.224 176.300 0.160 0.000 1.154 247 D CA 0.181 54.290 54.000 0.181 0.000 0.857 247 D CB 1.586 42.471 40.800 0.141 0.000 1.117 247 D HN 0.269 nan 8.370 nan 0.000 0.468 248 S N 3.450 119.194 115.700 0.072 0.000 2.400 248 S HA -0.181 4.289 4.470 0.000 0.000 0.232 248 S C 1.691 176.329 174.600 0.063 0.000 1.025 248 S CA 0.889 59.101 58.200 0.021 0.000 0.993 248 S CB 0.079 63.275 63.200 -0.008 0.000 0.808 248 S HN 0.588 nan 8.310 nan 0.000 0.478 249 K N 1.493 121.941 120.400 0.081 0.000 2.026 249 K HA -0.098 4.223 4.320 0.000 0.000 0.208 249 K C 2.124 178.838 176.600 0.189 0.000 1.048 249 K CA 1.620 57.980 56.287 0.121 0.000 0.929 249 K CB -0.325 32.225 32.500 0.084 0.000 0.713 249 K HN 0.570 nan 8.250 nan 0.000 0.439 250 I N -2.099 118.574 120.570 0.173 0.000 2.546 250 I HA -0.147 4.023 4.170 0.000 0.000 0.255 250 I C 2.142 178.341 176.117 0.136 0.000 1.163 250 I CA 0.841 62.260 61.300 0.198 0.000 1.457 250 I CB -0.281 37.882 38.000 0.272 0.000 1.092 250 I HN 0.103 nan 8.210 nan 0.000 0.434 251 M N 0.648 120.258 119.600 0.016 0.000 2.132 251 M HA -0.124 4.356 4.480 0.000 0.000 0.263 251 M C 2.357 178.615 176.300 -0.069 0.000 1.065 251 M CA 1.975 57.097 55.300 -0.296 0.000 1.122 251 M CB -0.474 31.741 32.600 -0.642 0.000 1.365 251 M HN 0.384 nan 8.290 nan 0.000 0.411 252 F N 1.691 121.597 119.950 -0.073 0.000 2.102 252 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 252 F C 2.064 177.898 175.800 0.058 0.000 1.105 252 F CA 1.790 59.791 58.000 0.001 0.000 1.239 252 F CB -0.272 38.740 39.000 0.021 0.000 0.991 252 F HN 0.140 nan 8.300 nan 0.000 0.474 253 E N 0.461 120.659 120.200 -0.004 0.000 2.110 253 E HA -0.203 4.147 4.350 0.000 0.000 0.193 253 E C 2.351 178.920 176.600 -0.052 0.000 0.988 253 E CA 1.706 58.072 56.400 -0.056 0.000 0.804 253 E CB -0.277 29.480 29.700 0.094 0.000 0.745 253 E HN 0.505 nan 8.360 nan 0.000 0.458 254 I N 0.585 121.127 120.570 -0.047 0.000 2.252 254 I HA -0.260 3.910 4.170 0.000 0.000 0.245 254 I C 2.478 178.514 176.117 -0.135 0.000 1.102 254 I CA 1.066 62.296 61.300 -0.117 0.000 1.385 254 I CB -0.132 37.694 38.000 -0.289 0.000 1.064 254 I HN 0.131 nan 8.210 nan 0.000 0.414 255 M N -0.619 118.919 119.600 -0.104 0.000 2.175 255 M HA -0.184 4.297 4.480 0.000 0.000 0.264 255 M C 2.304 178.525 176.300 -0.133 0.000 1.063 255 M CA 1.793 57.035 55.300 -0.098 0.000 1.119 255 M CB -0.327 32.251 32.600 -0.037 0.000 1.377 255 M HN 0.182 nan 8.290 nan 0.000 0.415 256 F N 1.443 121.165 119.950 -0.380 0.000 2.186 256 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 256 F C 1.958 177.630 175.800 -0.214 0.000 1.090 256 F CA 2.022 59.785 58.000 -0.396 0.000 1.307 256 F CB -0.260 38.321 39.000 -0.698 0.000 1.019 256 F HN 0.177 nan 8.300 nan 0.000 0.489 257 D N 0.351 120.701 120.400 -0.084 0.000 2.097 257 D HA -0.210 4.430 4.640 0.000 0.000 0.195 257 D C 2.168 178.397 176.300 -0.119 0.000 0.989 257 D CA 1.951 55.907 54.000 -0.074 0.000 0.827 257 D CB -0.341 40.467 40.800 0.013 0.000 0.966 257 D HN 0.418 nan 8.370 nan 0.000 0.456 258 I N -0.099 120.409 120.570 -0.105 0.000 2.315 258 I HA -0.192 3.978 4.170 0.000 0.000 0.248 258 I C 2.307 178.360 176.117 -0.107 0.000 1.117 258 I CA 0.631 61.886 61.300 -0.075 0.000 1.404 258 I CB -0.191 37.769 38.000 -0.066 0.000 1.071 258 I HN -0.002 nan 8.210 nan 0.000 0.419 259 S N 0.407 115.994 115.700 -0.187 0.000 2.368 259 S HA -0.167 4.304 4.470 0.000 0.000 0.224 259 S C 2.143 176.596 174.600 -0.245 0.000 1.029 259 S CA 2.025 60.103 58.200 -0.203 0.000 0.988 259 S CB -0.445 62.588 63.200 -0.278 0.000 0.838 259 S HN 0.627 nan 8.310 nan 0.000 0.462 260 T N -0.168 114.168 114.554 -0.363 0.000 2.867 260 T HA -0.062 4.288 4.350 0.000 0.000 0.268 260 T C 1.785 176.395 174.700 -0.151 0.000 1.057 260 T CA 1.625 63.557 62.100 -0.281 0.000 1.136 260 T CB -0.893 67.790 68.868 -0.307 0.000 0.874 260 T HN 0.285 nan 8.240 nan 0.000 0.466 261 T N 2.101 116.586 114.554 -0.116 0.000 2.821 261 T HA -0.040 4.310 4.350 0.000 0.000 0.267 261 T C 2.377 177.024 174.700 -0.088 0.000 1.046 261 T CA 1.383 63.445 62.100 -0.063 0.000 1.139 261 T CB -0.516 68.340 68.868 -0.019 0.000 0.871 261 T HN 0.448 nan 8.240 nan 0.000 0.454 262 S N 1.303 116.946 115.700 -0.095 0.000 2.382 262 S HA -0.010 4.460 4.470 0.000 0.000 0.228 262 S C 1.865 176.288 174.600 -0.296 0.000 1.027 262 S CA 0.672 58.758 58.200 -0.190 0.000 0.991 262 S CB -0.342 62.863 63.200 0.008 0.000 0.823 262 S HN 0.176 nan 8.310 nan 0.000 0.469 263 L N 1.589 122.697 121.223 -0.192 0.000 2.141 263 L HA 0.061 4.401 4.340 0.000 0.000 0.209 263 L C 2.373 179.143 176.870 -0.167 0.000 1.094 263 L CA 1.468 56.190 54.840 -0.198 0.000 0.763 263 L CB -0.644 41.261 42.059 -0.255 0.000 0.908 263 L HN 0.187 nan 8.230 nan 0.000 0.437 264 R N -1.240 119.183 120.500 -0.129 0.000 2.075 264 R HA -0.089 4.251 4.340 0.000 0.000 0.232 264 R C 2.125 178.373 176.300 -0.086 0.000 1.126 264 R CA 1.329 57.383 56.100 -0.078 0.000 0.963 264 R CB -0.511 29.763 30.300 -0.043 0.000 0.858 264 R HN 0.220 nan 8.270 nan 0.000 0.435 265 V N 0.937 120.769 119.914 -0.137 0.000 2.427 265 V HA -0.162 3.958 4.120 0.000 0.000 0.248 265 V C 1.845 177.854 176.094 -0.143 0.000 1.051 265 V CA 1.203 63.423 62.300 -0.132 0.000 1.048 265 V CB -0.268 31.439 31.823 -0.192 0.000 0.666 265 V HN 0.179 nan 8.190 nan 0.000 0.456 266 L N 1.185 122.282 121.223 -0.210 0.000 2.599 266 L HA 0.237 4.577 4.340 0.000 0.000 0.230 266 L C 2.333 179.159 176.870 -0.073 0.000 1.141 266 L CA 1.259 56.015 54.840 -0.139 0.000 0.877 266 L CB -1.379 40.577 42.059 -0.172 0.000 1.009 266 L HN 0.299 nan 8.230 nan 0.000 0.447 267 G N 0.930 109.690 108.800 -0.066 0.000 2.606 267 G HA2 -0.373 3.587 3.960 0.000 0.000 0.221 267 G HA3 -0.373 3.587 3.960 0.000 0.000 0.221 267 G C 1.695 176.608 174.900 0.021 0.000 1.152 267 G CA 1.202 46.289 45.100 -0.022 0.000 0.765 267 G HN 0.559 nan 8.290 nan 0.000 0.595 268 R N -0.129 120.378 120.500 0.011 0.000 2.120 268 R HA -0.024 4.316 4.340 0.000 0.000 0.234 268 R C 0.736 177.077 176.300 0.067 0.000 1.123 268 R CA 1.666 57.779 56.100 0.023 0.000 0.975 268 R CB -0.338 29.966 30.300 0.006 0.000 0.866 268 R HN 0.170 nan 8.270 nan 0.000 0.446 269 D N 0.019 120.461 120.400 0.070 0.000 2.358 269 D HA 0.115 4.755 4.640 0.000 0.000 0.224 269 D C 0.412 176.727 176.300 0.025 0.000 1.123 269 D CA 0.162 54.227 54.000 0.109 0.000 0.833 269 D CB 0.782 41.684 40.800 0.171 0.000 0.946 269 D HN 0.164 nan 8.370 nan 0.000 0.505 270 L N -1.092 120.141 121.223 0.017 0.000 3.039 270 L HA 0.201 4.541 4.340 0.000 0.000 0.269 270 L C 1.326 178.193 176.870 -0.004 0.000 1.169 270 L CA -0.070 54.746 54.840 -0.041 0.000 0.986 270 L CB -0.125 41.883 42.059 -0.085 0.000 1.377 270 L HN -0.090 nan 8.230 nan 0.000 0.575 271 F N 1.450 121.354 119.950 -0.076 0.000 2.091 271 F HA -0.224 4.303 4.527 0.000 0.000 0.299 271 F C 2.313 178.072 175.800 -0.068 0.000 1.103 271 F CA 1.828 59.792 58.000 -0.060 0.000 1.228 271 F CB 0.220 39.191 39.000 -0.049 0.000 0.984 271 F HN 0.080 nan 8.300 nan 0.000 0.477 272 E N 0.189 120.350 120.200 -0.064 0.000 2.209 272 E HA -0.240 4.110 4.350 0.000 0.000 0.196 272 E C 2.129 178.595 176.600 -0.223 0.000 0.993 272 E CA 1.414 57.714 56.400 -0.167 0.000 0.819 272 E CB -0.377 29.265 29.700 -0.097 0.000 0.745 272 E HN 0.670 nan 8.360 nan 0.000 0.477 273 Q N -0.312 119.371 119.800 -0.196 0.000 2.163 273 Q HA 0.084 4.424 4.340 0.000 0.000 0.198 273 Q C 2.336 178.235 176.000 -0.168 0.000 0.954 273 Q CA 0.400 56.101 55.803 -0.170 0.000 0.851 273 Q CB 0.153 28.796 28.738 -0.159 0.000 0.928 273 Q HN 0.233 nan 8.270 nan 0.000 0.459 274 L N -0.024 121.082 121.223 -0.196 0.000 2.376 274 L HA -0.086 4.254 4.340 0.000 0.000 0.219 274 L C 1.795 178.522 176.870 -0.239 0.000 1.133 274 L CA 0.790 55.535 54.840 -0.158 0.000 0.816 274 L CB -0.109 41.885 42.059 -0.108 0.000 0.933 274 L HN 0.248 nan 8.230 nan 0.000 0.449 275 T N -1.921 112.391 114.554 -0.404 0.000 3.031 275 T HA 0.015 4.365 4.350 0.000 0.000 0.236 275 T C 1.057 175.612 174.700 -0.241 0.000 1.005 275 T CA 0.259 62.110 62.100 -0.415 0.000 1.230 275 T CB 0.120 68.516 68.868 -0.787 0.000 0.913 275 T HN 0.045 nan 8.240 nan 0.000 0.419 276 S N 2.646 118.209 115.700 -0.228 0.000 4.120 276 S HA 0.334 4.804 4.470 0.000 0.000 0.215 276 S C 0.019 174.553 174.600 -0.111 0.000 1.347 276 S CA 0.056 58.174 58.200 -0.138 0.000 0.889 276 S CB -0.322 62.808 63.200 -0.117 0.000 1.585 276 S HN 0.194 nan 8.310 nan 0.000 0.447 277 K N 0.000 120.344 120.400 -0.093 0.000 2.780 277 K HA 0.000 4.320 4.320 0.000 0.000 0.191 277 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 277 K CB 0.000 32.458 32.500 -0.070 0.000 1.064 277 K HN 0.000 nan 8.250 nan 0.000 0.543