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 3lib_1_E DATA FIRST_RESID 39 DATA SEQUENCE EKLAYQQSVE MASNYANQFD ADMKANLAIA RTISTTMESY ETADRDEALL DATA SEQUENCE ILENLLRDNP HLLGTYVAFE PDAFDGKDAE YTNSPAHDGT GRFVPYWNKM DATA SEQUENCE NGTASVAPLL HYDSSDYYQL PKATEKDVLT EPYFYEGVFM VSYVSPIMKE DATA SEQUENCE GEFAGIGGVD VSLEYVDEVV SKVRTFDTGY AFMVSNSGVI LSHPTHKDWI DATA SEQUENCE GKKDLYDFGG EELEKASRDI KNGIGGHLET ADPTTGKTVI LFYEPVETGD DATA SEQUENCE FAFVLVVPKE EMLAGVAD 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 39 E HA 0.000 nan 4.350 nan 0.000 0.291 39 E C 0.000 176.585 176.600 -0.026 0.000 1.382 39 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 39 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 40 K N 0.035 120.384 120.400 -0.085 0.000 3.582 40 K HA -0.103 4.216 4.320 -0.001 0.000 0.257 40 K C -0.039 176.554 176.600 -0.012 0.000 1.145 40 K CA 1.550 57.769 56.287 -0.114 0.000 1.005 40 K CB -1.540 30.915 32.500 -0.075 0.000 1.309 40 K HN 0.314 nan 8.250 nan 0.000 0.540 41 L N -0.949 120.303 121.223 0.049 0.000 2.588 41 L HA 0.385 4.725 4.340 -0.001 0.000 0.194 41 L C 2.150 179.105 176.870 0.142 0.000 1.070 41 L CA 0.671 55.560 54.840 0.081 0.000 0.852 41 L CB -0.574 41.515 42.059 0.050 0.000 1.199 41 L HN 0.251 nan 8.230 nan 0.000 0.486 42 A N 0.623 123.541 122.820 0.163 0.000 1.968 42 A HA -0.328 3.991 4.320 -0.001 0.000 0.227 42 A C 1.830 179.565 177.584 0.252 0.000 1.381 42 A CA 2.284 54.455 52.037 0.222 0.000 0.697 42 A CB -1.075 18.099 19.000 0.290 0.000 0.836 42 A HN 0.368 nan 8.150 nan 0.000 0.497 43 Y N -1.323 119.006 120.300 0.049 0.000 2.285 43 Y HA -0.237 4.313 4.550 -0.001 0.000 0.227 43 Y C 2.499 178.382 175.900 -0.028 0.000 1.003 43 Y CA 1.200 59.334 58.100 0.055 0.000 1.003 43 Y CB -1.395 37.097 38.460 0.054 0.000 0.994 43 Y HN 0.544 nan 8.280 nan 0.000 0.500 44 Q N -0.040 119.884 119.800 0.207 0.000 2.303 44 Q HA -0.466 3.874 4.340 -0.001 0.000 0.219 44 Q C 2.134 178.136 176.000 0.004 0.000 1.050 44 Q CA 2.726 58.583 55.803 0.091 0.000 0.987 44 Q CB -0.407 28.378 28.738 0.077 0.000 1.059 44 Q HN 0.739 nan 8.270 nan 0.000 0.429 45 Q N -1.134 118.657 119.800 -0.015 0.000 2.137 45 Q HA -0.071 4.269 4.340 -0.001 0.000 0.198 45 Q C 1.989 177.895 176.000 -0.157 0.000 0.960 45 Q CA 1.382 57.149 55.803 -0.060 0.000 0.847 45 Q CB 0.069 28.794 28.738 -0.022 0.000 0.915 45 Q HN 0.321 nan 8.270 nan 0.000 0.448 46 S N -0.361 115.138 115.700 -0.335 0.000 2.368 46 S HA -0.109 4.361 4.470 -0.001 0.000 0.224 46 S C 1.925 176.184 174.600 -0.568 0.000 1.029 46 S CA 1.146 58.960 58.200 -0.644 0.000 0.988 46 S CB -0.160 62.111 63.200 -1.550 0.000 0.838 46 S HN 0.284 nan 8.310 nan 0.000 0.462 47 V N 1.774 121.425 119.914 -0.438 0.000 2.278 47 V HA -0.223 3.896 4.120 -0.001 0.000 0.251 47 V C 2.463 178.522 176.094 -0.058 0.000 1.062 47 V CA 2.182 64.435 62.300 -0.080 0.000 1.038 47 V CB -0.762 31.103 31.823 0.070 0.000 0.646 47 V HN 0.401 nan 8.190 nan 0.000 0.447 48 E N -0.450 119.702 120.200 -0.079 0.000 2.209 48 E HA -0.216 4.134 4.350 -0.001 0.000 0.196 48 E C 2.064 178.610 176.600 -0.090 0.000 0.993 48 E CA 1.559 57.919 56.400 -0.066 0.000 0.819 48 E CB -0.280 29.381 29.700 -0.065 0.000 0.745 48 E HN 0.579 nan 8.360 nan 0.000 0.477 49 M N -1.095 118.447 119.600 -0.096 0.000 2.160 49 M HA -0.002 4.477 4.480 -0.001 0.000 0.264 49 M C 2.144 178.457 176.300 0.022 0.000 1.073 49 M CA 1.376 56.621 55.300 -0.092 0.000 1.142 49 M CB -0.062 32.537 32.600 -0.001 0.000 1.358 49 M HN 0.211 nan 8.290 nan 0.000 0.422 50 A N -0.918 121.982 122.820 0.133 0.000 2.019 50 A HA -0.163 4.157 4.320 -0.001 0.000 0.219 50 A C 2.185 179.856 177.584 0.146 0.000 1.164 50 A CA 2.113 54.332 52.037 0.302 0.000 0.644 50 A CB -0.773 18.428 19.000 0.336 0.000 0.805 50 A HN 0.519 nan 8.150 nan 0.000 0.449 51 S N -0.274 115.459 115.700 0.054 0.000 2.406 51 S HA -0.128 4.341 4.470 -0.001 0.000 0.224 51 S C 2.017 176.593 174.600 -0.039 0.000 1.030 51 S CA 1.172 59.388 58.200 0.026 0.000 0.958 51 S CB -0.478 62.731 63.200 0.016 0.000 0.811 51 S HN 0.584 nan 8.310 nan 0.000 0.489 52 N N 0.603 119.235 118.700 -0.112 0.000 2.084 52 N HA -0.089 4.651 4.740 -0.001 0.000 0.190 52 N C 1.543 176.912 175.510 -0.235 0.000 1.030 52 N CA 1.960 54.891 53.050 -0.197 0.000 0.849 52 N CB -0.770 37.537 38.487 -0.300 0.000 1.012 52 N HN 0.630 nan 8.380 nan 0.000 0.423 53 Y N 0.818 120.936 120.300 -0.303 0.000 2.097 53 Y HA -0.180 4.370 4.550 -0.000 0.000 0.282 53 Y C 2.517 178.219 175.900 -0.331 0.000 1.152 53 Y CA 1.322 59.120 58.100 -0.502 0.000 1.136 53 Y CB -0.489 37.233 38.460 -1.229 0.000 0.975 53 Y HN 0.133 nan 8.280 nan 0.000 0.498 54 A N 0.663 123.407 122.820 -0.126 0.000 1.927 54 A HA -0.283 4.036 4.320 -0.001 0.000 0.220 54 A C 1.943 179.607 177.584 0.134 0.000 1.185 54 A CA 2.275 54.380 52.037 0.113 0.000 0.639 54 A CB -0.722 18.372 19.000 0.157 0.000 0.820 54 A HN 0.509 nan 8.150 nan 0.000 0.451 55 N N -0.596 118.130 118.700 0.043 0.000 2.270 55 N HA -0.109 4.630 4.740 -0.001 0.000 0.181 55 N C 1.868 177.377 175.510 -0.001 0.000 1.016 55 N CA 1.342 54.406 53.050 0.024 0.000 0.870 55 N CB -0.419 38.058 38.487 -0.017 0.000 0.979 55 N HN 0.689 nan 8.380 nan 0.000 0.431 56 Q N -0.349 119.413 119.800 -0.063 0.000 2.135 56 Q HA -0.041 4.299 4.340 -0.001 0.000 0.204 56 Q C 1.413 177.318 176.000 -0.157 0.000 0.981 56 Q CA 1.297 57.002 55.803 -0.163 0.000 0.856 56 Q CB -0.152 28.406 28.738 -0.300 0.000 0.902 56 Q HN 0.355 nan 8.270 nan 0.000 0.425 57 F N -0.009 119.959 119.950 0.029 0.000 2.367 57 F HA -0.086 4.441 4.527 -0.001 0.000 0.298 57 F C 1.885 177.727 175.800 0.070 0.000 1.094 57 F CA 0.686 58.731 58.000 0.076 0.000 1.409 57 F CB 0.006 39.083 39.000 0.127 0.000 1.064 57 F HN 0.057 nan 8.300 nan 0.000 0.528 58 D N 0.536 121.064 120.400 0.214 0.000 2.149 58 D HA -0.205 4.435 4.640 -0.001 0.000 0.198 58 D C 2.279 178.628 176.300 0.082 0.000 0.990 58 D CA 1.344 55.421 54.000 0.129 0.000 0.839 58 D CB -0.206 40.648 40.800 0.089 0.000 0.948 58 D HN 0.155 nan 8.370 nan 0.000 0.460 59 A N 0.817 123.666 122.820 0.048 0.000 1.884 59 A HA -0.266 4.053 4.320 -0.001 0.000 0.219 59 A C 1.983 179.576 177.584 0.014 0.000 1.197 59 A CA 2.273 54.317 52.037 0.012 0.000 0.637 59 A CB -0.855 18.133 19.000 -0.020 0.000 0.827 59 A HN 0.287 nan 8.150 nan 0.000 0.450 60 D N -0.465 119.958 120.400 0.039 0.000 2.117 60 D HA -0.156 4.484 4.640 -0.001 0.000 0.197 60 D C 2.048 178.343 176.300 -0.008 0.000 0.987 60 D CA 1.743 55.765 54.000 0.036 0.000 0.829 60 D CB -0.339 40.532 40.800 0.117 0.000 0.961 60 D HN 0.573 nan 8.370 nan 0.000 0.460 61 M N 0.278 119.917 119.600 0.064 0.000 2.254 61 M HA -0.077 4.402 4.480 -0.001 0.000 0.265 61 M C 2.221 178.534 176.300 0.022 0.000 1.066 61 M CA 0.890 56.245 55.300 0.091 0.000 1.123 61 M CB -0.069 32.647 32.600 0.194 0.000 1.388 61 M HN -0.177 nan 8.290 nan 0.000 0.425 62 K N 0.775 121.184 120.400 0.015 0.000 2.211 62 K HA -0.036 4.284 4.320 -0.001 0.000 0.203 62 K C 1.920 178.488 176.600 -0.053 0.000 1.050 62 K CA 1.203 57.490 56.287 0.000 0.000 0.945 62 K CB 0.033 32.537 32.500 0.006 0.000 0.732 62 K HN 0.279 nan 8.250 nan 0.000 0.451 63 A N 1.088 123.856 122.820 -0.087 0.000 1.874 63 A HA -0.105 4.215 4.320 -0.001 0.000 0.214 63 A C 1.709 179.180 177.584 -0.189 0.000 1.189 63 A CA 1.197 53.168 52.037 -0.109 0.000 0.615 63 A CB -0.522 18.425 19.000 -0.088 0.000 0.830 63 A HN 0.289 nan 8.150 nan 0.000 0.443 64 N N 0.150 118.649 118.700 -0.336 0.000 2.061 64 N HA -0.189 4.551 4.740 -0.001 0.000 0.193 64 N C 1.592 176.841 175.510 -0.434 0.000 1.030 64 N CA 1.680 54.385 53.050 -0.574 0.000 0.856 64 N CB -0.609 37.085 38.487 -1.321 0.000 1.023 64 N HN 0.388 nan 8.380 nan 0.000 0.424 65 L N 1.186 122.234 121.223 -0.291 0.000 2.046 65 L HA -0.023 4.317 4.340 -0.001 0.000 0.208 65 L C 2.186 179.035 176.870 -0.036 0.000 1.077 65 L CA 1.579 56.420 54.840 0.001 0.000 0.747 65 L CB -1.068 41.063 42.059 0.120 0.000 0.896 65 L HN 0.149 nan 8.230 nan 0.000 0.432 66 A N -0.210 122.572 122.820 -0.063 0.000 1.908 66 A HA -0.217 4.103 4.320 -0.001 0.000 0.218 66 A C 2.270 179.814 177.584 -0.066 0.000 1.181 66 A CA 2.176 54.182 52.037 -0.051 0.000 0.627 66 A CB -0.886 18.084 19.000 -0.050 0.000 0.818 66 A HN 0.514 nan 8.150 nan 0.000 0.445 67 I N -0.198 120.313 120.570 -0.099 0.000 2.099 67 I HA -0.336 3.834 4.170 -0.001 0.000 0.239 67 I C 3.027 179.090 176.117 -0.091 0.000 1.066 67 I CA 1.263 62.502 61.300 -0.101 0.000 1.324 67 I CB -0.569 37.353 38.000 -0.131 0.000 1.037 67 I HN 0.366 nan 8.210 nan 0.000 0.401 68 A N 1.124 123.889 122.820 -0.092 0.000 1.917 68 A HA -0.261 4.059 4.320 -0.001 0.000 0.219 68 A C 2.385 179.937 177.584 -0.053 0.000 1.182 68 A CA 2.018 54.007 52.037 -0.079 0.000 0.633 68 A CB -0.735 18.250 19.000 -0.025 0.000 0.819 68 A HN 0.401 nan 8.150 nan 0.000 0.448 69 R N -1.144 119.338 120.500 -0.029 0.000 2.092 69 R HA -0.065 4.275 4.340 -0.001 0.000 0.231 69 R C 2.160 178.446 176.300 -0.023 0.000 1.119 69 R CA 1.676 57.766 56.100 -0.018 0.000 0.970 69 R CB -0.789 29.508 30.300 -0.006 0.000 0.864 69 R HN 0.519 nan 8.270 nan 0.000 0.440 70 T N 1.434 115.968 114.554 -0.034 0.000 2.821 70 T HA -0.019 4.331 4.350 -0.001 0.000 0.267 70 T C 1.915 176.595 174.700 -0.033 0.000 1.046 70 T CA 0.957 63.038 62.100 -0.032 0.000 1.139 70 T CB -0.084 68.758 68.868 -0.042 0.000 0.871 70 T HN 0.143 nan 8.240 nan 0.000 0.454 71 I N 1.826 122.368 120.570 -0.048 0.000 2.315 71 I HA -0.181 3.989 4.170 -0.001 0.000 0.248 71 I C 2.812 178.921 176.117 -0.012 0.000 1.117 71 I CA 1.355 62.630 61.300 -0.043 0.000 1.404 71 I CB -0.376 37.579 38.000 -0.076 0.000 1.071 71 I HN 0.337 nan 8.210 nan 0.000 0.419 72 S N -0.393 115.293 115.700 -0.024 0.000 2.348 72 S HA -0.127 4.342 4.470 -0.001 0.000 0.219 72 S C 2.028 176.639 174.600 0.019 0.000 1.033 72 S CA 1.361 59.552 58.200 -0.016 0.000 0.974 72 S CB -0.886 62.285 63.200 -0.049 0.000 0.868 72 S HN 0.284 nan 8.310 nan 0.000 0.459 73 T N 2.302 116.863 114.554 0.012 0.000 2.778 73 T HA -0.110 4.240 4.350 -0.001 0.000 0.269 73 T C 1.860 176.588 174.700 0.047 0.000 1.050 73 T CA 2.042 64.158 62.100 0.027 0.000 1.137 73 T CB -1.037 67.840 68.868 0.015 0.000 0.860 73 T HN 0.605 nan 8.240 nan 0.000 0.468 74 T N 2.440 117.018 114.554 0.040 0.000 2.643 74 T HA -0.035 4.314 4.350 -0.001 0.000 0.264 74 T C 2.109 176.884 174.700 0.125 0.000 1.045 74 T CA 1.050 63.179 62.100 0.049 0.000 1.155 74 T CB -0.302 68.565 68.868 -0.001 0.000 0.863 74 T HN 0.224 nan 8.240 nan 0.000 0.420 75 M N 1.342 121.047 119.600 0.173 0.000 2.144 75 M HA -0.132 4.348 4.480 -0.001 0.000 0.260 75 M C 2.141 178.625 176.300 0.307 0.000 1.067 75 M CA 1.554 57.066 55.300 0.354 0.000 1.095 75 M CB -1.183 31.686 32.600 0.449 0.000 1.365 75 M HN 0.411 nan 8.290 nan 0.000 0.406 76 E N 0.004 120.315 120.200 0.184 0.000 2.273 76 E HA -0.138 4.212 4.350 -0.001 0.000 0.198 76 E C 1.381 178.057 176.600 0.127 0.000 1.002 76 E CA 1.443 57.925 56.400 0.136 0.000 0.828 76 E CB -0.031 29.715 29.700 0.077 0.000 0.747 76 E HN 0.509 nan 8.360 nan 0.000 0.491 77 S N -0.615 115.172 115.700 0.146 0.000 2.603 77 S HA 0.022 4.492 4.470 -0.001 0.000 0.232 77 S C -0.026 174.680 174.600 0.177 0.000 1.016 77 S CA -0.525 57.748 58.200 0.121 0.000 0.976 77 S CB 0.191 63.447 63.200 0.092 0.000 0.921 77 S HN 0.203 nan 8.310 nan 0.000 0.516 78 Y N 4.573 124.904 120.300 0.052 0.000 2.616 78 Y HA 0.298 4.848 4.550 -0.001 0.000 0.350 78 Y C 1.107 176.983 175.900 -0.040 0.000 1.119 78 Y CA -1.399 56.722 58.100 0.035 0.000 1.467 78 Y CB -0.326 38.197 38.460 0.105 0.000 1.287 78 Y HN 0.070 nan 8.280 nan 0.000 0.504 79 E N 1.696 121.806 120.200 -0.150 0.000 2.001 79 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 79 E C 1.922 178.213 176.600 -0.515 0.000 0.994 79 E CA 2.124 58.357 56.400 -0.279 0.000 0.815 79 E CB -0.534 29.084 29.700 -0.136 0.000 0.770 79 E HN 0.751 nan 8.360 nan 0.000 0.453 80 T N 0.906 115.183 114.554 -0.462 0.000 2.795 80 T HA -0.213 4.137 4.350 -0.001 0.000 0.266 80 T C 1.336 175.601 174.700 -0.726 0.000 1.056 80 T CA 1.399 63.230 62.100 -0.448 0.000 1.141 80 T CB -0.698 68.035 68.868 -0.225 0.000 0.840 80 T HN 0.407 nan 8.240 nan 0.000 0.493 81 A N 1.592 123.568 122.820 -1.407 0.000 2.550 81 A HA -0.196 4.123 4.320 -0.001 0.000 0.298 81 A C 0.352 177.524 177.584 -0.686 0.000 1.485 81 A CA 0.876 52.084 52.037 -1.381 0.000 0.780 81 A CB -1.988 16.192 19.000 -1.366 0.000 1.045 81 A HN 0.727 nan 8.150 nan 0.000 0.423 82 D N -0.594 119.671 120.400 -0.225 0.000 2.317 82 D HA 0.288 4.928 4.640 -0.001 0.000 0.252 82 D C 1.355 177.785 176.300 0.216 0.000 1.174 82 D CA -0.444 53.598 54.000 0.070 0.000 0.866 82 D CB 0.504 41.380 40.800 0.126 0.000 1.127 82 D HN 0.472 nan 8.370 nan 0.000 0.467 83 R N 2.525 123.038 120.500 0.022 0.000 2.096 83 R HA -0.156 4.184 4.340 -0.001 0.000 0.240 83 R C 1.249 177.503 176.300 -0.077 0.000 1.139 83 R CA 1.588 57.472 56.100 -0.360 0.000 0.952 83 R CB 0.141 30.027 30.300 -0.691 0.000 0.854 83 R HN 0.525 nan 8.270 nan 0.000 0.436 84 D N -0.187 120.248 120.400 0.058 0.000 2.117 84 D HA -0.166 4.473 4.640 -0.001 0.000 0.198 84 D C 1.721 178.114 176.300 0.156 0.000 0.982 84 D CA 1.058 55.136 54.000 0.130 0.000 0.828 84 D CB -0.090 40.782 40.800 0.120 0.000 0.967 84 D HN 0.302 nan 8.370 nan 0.000 0.464 85 E N 0.583 120.884 120.200 0.169 0.000 2.058 85 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 85 E C 2.002 178.684 176.600 0.137 0.000 0.997 85 E CA 1.342 57.836 56.400 0.157 0.000 0.801 85 E CB -0.021 29.815 29.700 0.227 0.000 0.746 85 E HN 0.169 nan 8.360 nan 0.000 0.450 86 A N 0.612 123.572 122.820 0.233 0.000 1.883 86 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 86 A C 2.207 179.934 177.584 0.238 0.000 1.186 86 A CA 1.448 53.628 52.037 0.238 0.000 0.624 86 A CB -0.805 18.465 19.000 0.450 0.000 0.822 86 A HN 0.320 nan 8.150 nan 0.000 0.444 87 L N -0.659 120.755 121.223 0.318 0.000 2.042 87 L HA -0.213 4.127 4.340 -0.001 0.000 0.210 87 L C 2.606 179.618 176.870 0.237 0.000 1.076 87 L CA 1.227 56.288 54.840 0.368 0.000 0.749 87 L CB -0.488 41.809 42.059 0.398 0.000 0.893 87 L HN 0.454 nan 8.230 nan 0.000 0.432 88 L N -0.124 121.176 121.223 0.128 0.000 1.944 88 L HA -0.302 4.037 4.340 -0.001 0.000 0.218 88 L C 2.599 179.416 176.870 -0.088 0.000 1.075 88 L CA 1.978 56.821 54.840 0.004 0.000 0.767 88 L CB -0.381 41.684 42.059 0.011 0.000 0.890 88 L HN 0.219 nan 8.230 nan 0.000 0.434 89 I N -0.088 120.449 120.570 -0.056 0.000 2.141 89 I HA -0.464 3.705 4.170 -0.001 0.000 0.243 89 I C 2.582 178.628 176.117 -0.117 0.000 1.035 89 I CA 1.886 63.134 61.300 -0.087 0.000 1.302 89 I CB -0.734 37.222 38.000 -0.072 0.000 1.006 89 I HN 0.389 nan 8.210 nan 0.000 0.413 90 L N 0.074 121.260 121.223 -0.062 0.000 1.994 90 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 90 L C 2.689 179.369 176.870 -0.317 0.000 1.071 90 L CA 1.674 56.480 54.840 -0.057 0.000 0.745 90 L CB -0.799 41.376 42.059 0.194 0.000 0.892 90 L HN 0.345 nan 8.230 nan 0.000 0.431 91 E N 0.472 120.214 120.200 -0.763 0.000 2.065 91 E HA -0.268 4.082 4.350 -0.001 0.000 0.201 91 E C 1.972 178.197 176.600 -0.626 0.000 1.016 91 E CA 1.740 57.358 56.400 -1.303 0.000 0.818 91 E CB 0.067 28.857 29.700 -1.517 0.000 0.749 91 E HN 0.463 nan 8.360 nan 0.000 0.453 92 N N 0.425 118.885 118.700 -0.400 0.000 2.142 92 N HA -0.141 4.599 4.740 -0.001 0.000 0.186 92 N C 2.078 177.459 175.510 -0.214 0.000 1.023 92 N CA 0.872 53.762 53.050 -0.267 0.000 0.852 92 N CB -0.395 37.979 38.487 -0.189 0.000 0.998 92 N HN 0.222 nan 8.380 nan 0.000 0.424 93 L N 0.834 121.943 121.223 -0.190 0.000 2.187 93 L HA -0.094 4.246 4.340 -0.001 0.000 0.213 93 L C 2.356 179.134 176.870 -0.154 0.000 1.100 93 L CA 0.593 55.342 54.840 -0.152 0.000 0.765 93 L CB -0.311 41.671 42.059 -0.128 0.000 0.904 93 L HN 0.203 nan 8.230 nan 0.000 0.437 94 L N -0.119 120.994 121.223 -0.183 0.000 2.072 94 L HA -0.208 4.132 4.340 -0.001 0.000 0.205 94 L C 2.826 179.605 176.870 -0.151 0.000 1.079 94 L CA 1.396 56.147 54.840 -0.148 0.000 0.752 94 L CB -0.198 41.775 42.059 -0.143 0.000 0.906 94 L HN 0.270 nan 8.230 nan 0.000 0.436 95 R N -0.067 120.319 120.500 -0.190 0.000 2.075 95 R HA -0.228 4.112 4.340 -0.001 0.000 0.232 95 R C 1.654 177.871 176.300 -0.138 0.000 1.126 95 R CA 2.006 58.008 56.100 -0.163 0.000 0.963 95 R CB -0.136 30.052 30.300 -0.186 0.000 0.858 95 R HN 0.299 nan 8.270 nan 0.000 0.435 96 D N -0.318 119.997 120.400 -0.142 0.000 2.378 96 D HA -0.017 4.623 4.640 -0.001 0.000 0.227 96 D C -0.529 175.689 176.300 -0.135 0.000 1.012 96 D CA 0.602 54.525 54.000 -0.127 0.000 0.905 96 D CB 0.212 40.939 40.800 -0.121 0.000 0.895 96 D HN 0.129 nan 8.370 nan 0.000 0.532 97 N N 0.121 118.734 118.700 -0.146 0.000 2.750 97 N HA 0.101 4.841 4.740 -0.001 0.000 0.253 97 N C -2.240 173.162 175.510 -0.179 0.000 1.408 97 N CA -0.877 52.075 53.050 -0.163 0.000 0.780 97 N CB 1.960 40.363 38.487 -0.140 0.000 1.191 97 N HN 0.090 nan 8.380 nan 0.000 0.511 98 P HA -0.116 nan 4.420 nan 0.000 0.225 98 P C 0.575 177.777 177.300 -0.163 0.000 1.148 98 P CA 1.236 64.215 63.100 -0.201 0.000 0.779 98 P CB 0.222 31.780 31.700 -0.236 0.000 0.780 99 H N -1.245 117.723 119.070 -0.171 0.000 2.551 99 H HA 0.170 4.725 4.556 -0.001 0.000 0.266 99 H C 0.993 176.114 175.328 -0.345 0.000 0.964 99 H CA -0.615 55.214 56.048 -0.365 0.000 1.180 99 H CB -0.073 29.363 29.762 -0.542 0.000 1.408 99 H HN 0.066 nan 8.280 nan 0.000 0.563 100 L N 1.814 122.975 121.223 -0.102 0.000 2.455 100 L HA -0.077 4.263 4.340 -0.001 0.000 0.272 100 L C 1.350 178.206 176.870 -0.024 0.000 1.174 100 L CA 0.131 54.932 54.840 -0.064 0.000 0.869 100 L CB 1.109 43.130 42.059 -0.063 0.000 1.130 100 L HN 0.389 nan 8.230 nan 0.000 0.474 101 L N 2.419 123.657 121.223 0.025 0.000 2.240 101 L HA 0.130 4.469 4.340 -0.001 0.000 0.211 101 L C 0.759 177.634 176.870 0.009 0.000 1.106 101 L CA 0.842 55.708 54.840 0.044 0.000 0.793 101 L CB 0.239 42.355 42.059 0.095 0.000 0.927 101 L HN 0.834 nan 8.230 nan 0.000 0.446 102 G N -1.264 107.563 108.800 0.046 0.000 2.519 102 G HA2 0.367 4.326 3.960 -0.001 0.000 0.292 102 G HA3 0.367 4.326 3.960 -0.001 0.000 0.292 102 G C -1.144 173.852 174.900 0.160 0.000 1.507 102 G CA 0.032 45.119 45.100 -0.021 0.000 0.806 102 G HN 0.012 nan 8.290 nan 0.000 0.523 103 T N -1.682 112.961 114.554 0.149 0.000 2.924 103 T HA 0.911 5.260 4.350 -0.001 0.000 0.291 103 T C -0.613 174.257 174.700 0.284 0.000 1.045 103 T CA -0.690 61.464 62.100 0.090 0.000 1.015 103 T CB 2.039 70.907 68.868 0.000 0.000 1.103 103 T HN 1.909 nan 8.240 nan 0.000 0.496 104 Y N -2.206 118.160 120.300 0.109 0.000 2.779 104 Y HA 0.779 5.329 4.550 -0.001 0.000 0.340 104 Y C -1.974 173.922 175.900 -0.006 0.000 1.252 104 Y CA -1.543 56.608 58.100 0.084 0.000 1.072 104 Y CB 0.548 39.100 38.460 0.154 0.000 1.343 104 Y HN 0.674 nan 8.280 nan 0.000 0.450 105 V N 0.661 120.657 119.914 0.136 0.000 3.048 105 V HA 0.902 5.022 4.120 -0.001 0.000 0.303 105 V C -1.335 174.741 176.094 -0.030 0.000 1.214 105 V CA -0.292 62.011 62.300 0.005 0.000 0.984 105 V CB 2.035 33.849 31.823 -0.015 0.000 1.054 105 V HN 1.429 nan 8.190 nan 0.000 0.430 106 A N 4.025 126.816 122.820 -0.049 0.000 2.402 106 A HA 0.890 5.210 4.320 -0.001 0.000 0.291 106 A C -1.545 176.012 177.584 -0.044 0.000 1.051 106 A CA -0.266 51.795 52.037 0.040 0.000 0.716 106 A CB 0.921 20.106 19.000 0.307 0.000 1.223 106 A HN 0.546 nan 8.150 nan 0.000 0.425 107 F N 1.085 121.070 119.950 0.058 0.000 2.507 107 F HA 0.457 4.984 4.527 -0.001 0.000 0.327 107 F C 0.836 176.740 175.800 0.174 0.000 1.068 107 F CA -0.437 57.641 58.000 0.130 0.000 0.965 107 F CB 1.401 40.524 39.000 0.205 0.000 1.192 107 F HN 0.512 nan 8.300 nan 0.000 0.476 108 E N 2.274 122.693 120.200 0.365 0.000 2.398 108 E HA 0.116 4.466 4.350 -0.001 0.000 0.263 108 E C -2.340 174.438 176.600 0.297 0.000 1.046 108 E CA -1.599 54.997 56.400 0.326 0.000 0.908 108 E CB 0.077 29.951 29.700 0.291 0.000 0.963 108 E HN 0.153 nan 8.360 nan 0.000 0.431 109 P HA -0.165 nan 4.420 nan 0.000 0.259 109 P C -0.180 177.229 177.300 0.182 0.000 1.155 109 P CA 0.796 64.013 63.100 0.196 0.000 0.759 109 P CB 0.200 31.997 31.700 0.161 0.000 0.753 110 D N 1.450 121.953 120.400 0.171 0.000 3.070 110 D HA -0.280 4.359 4.640 -0.001 0.000 0.220 110 D C 1.044 177.424 176.300 0.132 0.000 1.176 110 D CA 1.504 55.584 54.000 0.132 0.000 0.924 110 D CB -1.004 39.853 40.800 0.095 0.000 1.124 110 D HN 0.512 nan 8.370 nan 0.000 0.411 111 A N -0.606 122.340 122.820 0.209 0.000 2.067 111 A HA 0.075 4.394 4.320 -0.001 0.000 0.217 111 A C 1.752 179.445 177.584 0.181 0.000 1.156 111 A CA 0.917 53.098 52.037 0.240 0.000 0.683 111 A CB -0.281 18.932 19.000 0.356 0.000 0.808 111 A HN 0.347 nan 8.150 nan 0.000 0.455 112 F N 1.515 121.385 119.950 -0.133 0.000 2.044 112 F HA -0.065 4.461 4.527 -0.001 0.000 0.287 112 F C 1.965 177.574 175.800 -0.320 0.000 1.155 112 F CA 1.862 59.531 58.000 -0.551 0.000 1.152 112 F CB 0.146 38.669 39.000 -0.795 0.000 1.013 112 F HN 0.354 nan 8.300 nan 0.000 0.478 113 D N -1.174 119.018 120.400 -0.346 0.000 2.388 113 D HA 0.178 4.818 4.640 -0.001 0.000 0.208 113 D C 1.257 177.473 176.300 -0.139 0.000 1.035 113 D CA 0.805 54.582 54.000 -0.371 0.000 0.875 113 D CB -0.059 40.599 40.800 -0.236 0.000 0.984 113 D HN 0.523 nan 8.370 nan 0.000 0.508 114 G N 0.782 109.564 108.800 -0.029 0.000 2.248 114 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.252 114 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.252 114 G C 0.182 175.101 174.900 0.033 0.000 1.085 114 G CA 0.157 45.264 45.100 0.011 0.000 0.845 114 G HN 0.418 nan 8.290 nan 0.000 0.494 115 K N -0.704 119.743 120.400 0.078 0.000 2.932 115 K HA 0.161 4.480 4.320 -0.001 0.000 0.194 115 K C 0.539 177.225 176.600 0.144 0.000 1.132 115 K CA -0.336 56.007 56.287 0.093 0.000 1.071 115 K CB 0.652 33.224 32.500 0.121 0.000 0.727 115 K HN 0.061 nan 8.250 nan 0.000 0.441 116 D N 1.925 122.405 120.400 0.134 0.000 2.239 116 D HA -0.184 4.456 4.640 -0.001 0.000 0.202 116 D C 1.705 178.076 176.300 0.119 0.000 0.993 116 D CA 1.417 55.509 54.000 0.153 0.000 0.874 116 D CB 0.241 41.127 40.800 0.142 0.000 0.922 116 D HN 0.443 nan 8.370 nan 0.000 0.464 117 A N 0.239 123.098 122.820 0.066 0.000 1.975 117 A HA -0.070 4.250 4.320 -0.001 0.000 0.215 117 A C 1.906 179.464 177.584 -0.044 0.000 1.170 117 A CA 0.670 52.719 52.037 0.020 0.000 0.656 117 A CB -0.224 18.782 19.000 0.010 0.000 0.821 117 A HN 0.186 nan 8.150 nan 0.000 0.449 118 E N -1.446 118.692 120.200 -0.103 0.000 2.265 118 E HA -0.185 4.165 4.350 -0.001 0.000 0.196 118 E C 1.024 177.330 176.600 -0.490 0.000 0.996 118 E CA 1.263 57.479 56.400 -0.306 0.000 0.832 118 E CB -0.198 29.245 29.700 -0.428 0.000 0.756 118 E HN 0.883 nan 8.360 nan 0.000 0.491 119 Y N -0.021 120.187 120.300 -0.153 0.000 2.535 119 Y HA 0.033 4.583 4.550 -0.001 0.000 0.266 119 Y C 1.191 176.956 175.900 -0.226 0.000 1.088 119 Y CA -0.000 57.920 58.100 -0.300 0.000 1.285 119 Y CB 0.346 38.400 38.460 -0.676 0.000 1.166 119 Y HN -0.185 nan 8.280 nan 0.000 0.525 120 T N 2.435 116.998 114.554 0.014 0.000 2.367 120 T HA -0.263 4.087 4.350 -0.001 0.000 0.207 120 T C 0.693 175.427 174.700 0.057 0.000 1.065 120 T CA 1.248 63.379 62.100 0.051 0.000 1.252 120 T CB -0.556 68.336 68.868 0.039 0.000 1.023 120 T HN 0.674 nan 8.240 nan 0.000 0.462 121 N N 1.143 119.905 118.700 0.103 0.000 2.936 121 N HA -0.192 4.548 4.740 -0.001 0.000 0.236 121 N C 0.393 175.965 175.510 0.103 0.000 0.930 121 N CA 1.394 54.503 53.050 0.098 0.000 0.966 121 N CB -1.717 36.808 38.487 0.063 0.000 1.090 121 N HN 1.033 nan 8.380 nan 0.000 0.592 122 S N 0.819 116.593 115.700 0.123 0.000 2.625 122 S HA 0.491 4.961 4.470 -0.001 0.000 0.258 122 S C -2.375 172.351 174.600 0.209 0.000 1.256 122 S CA -0.631 57.656 58.200 0.146 0.000 0.983 122 S CB 1.013 64.307 63.200 0.156 0.000 1.032 122 S HN 0.074 nan 8.310 nan 0.000 0.572 123 P HA 0.373 nan 4.420 nan 0.000 0.276 123 P C 0.430 177.821 177.300 0.152 0.000 1.230 123 P CA 0.930 64.115 63.100 0.142 0.000 0.776 123 P CB 0.837 32.599 31.700 0.103 0.000 0.888 124 A N 1.635 124.465 122.820 0.017 0.000 3.995 124 A HA -0.255 4.064 4.320 -0.001 0.000 0.247 124 A C 0.449 177.935 177.584 -0.164 0.000 0.802 124 A CA 1.377 53.337 52.037 -0.129 0.000 1.413 124 A CB -2.893 15.988 19.000 -0.198 0.000 1.038 124 A HN 0.703 nan 8.150 nan 0.000 0.728 125 H N 0.349 119.451 119.070 0.055 0.000 2.523 125 H HA 0.606 5.162 4.556 -0.001 0.000 0.317 125 H C 0.475 175.849 175.328 0.076 0.000 1.511 125 H CA 0.301 56.397 56.048 0.081 0.000 1.499 125 H CB 0.425 30.269 29.762 0.136 0.000 1.742 125 H HN 0.732 nan 8.280 nan 0.000 0.750 126 D N -2.137 118.422 120.400 0.265 0.000 2.798 126 D HA 0.171 4.811 4.640 -0.001 0.000 0.308 126 D C 1.484 177.879 176.300 0.158 0.000 1.187 126 D CA -0.308 53.797 54.000 0.174 0.000 1.033 126 D CB -0.033 40.868 40.800 0.169 0.000 1.445 126 D HN 0.610 nan 8.370 nan 0.000 0.550 127 G N -0.391 108.482 108.800 0.121 0.000 2.679 127 G HA2 -0.383 3.576 3.960 -0.001 0.000 0.222 127 G HA3 -0.383 3.576 3.960 -0.001 0.000 0.222 127 G C 1.324 176.292 174.900 0.114 0.000 1.164 127 G CA 2.922 48.082 45.100 0.099 0.000 0.769 127 G HN 0.840 nan 8.290 nan 0.000 0.610 128 T N -2.077 112.568 114.554 0.152 0.000 3.113 128 T HA 0.360 4.710 4.350 -0.001 0.000 0.256 128 T C 2.103 176.900 174.700 0.163 0.000 1.131 128 T CA 0.878 63.073 62.100 0.158 0.000 1.074 128 T CB -0.133 68.858 68.868 0.205 0.000 0.944 128 T HN 1.620 nan 8.240 nan 0.000 0.516 129 G N 1.880 110.786 108.800 0.177 0.000 2.205 129 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.269 129 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.269 129 G C 0.341 175.388 174.900 0.245 0.000 0.977 129 G CA 0.290 45.494 45.100 0.173 0.000 0.652 129 G HN 0.670 nan 8.290 nan 0.000 0.539 130 R N -0.628 120.020 120.500 0.248 0.000 2.623 130 R HA 0.189 4.528 4.340 -0.001 0.000 0.271 130 R C 0.064 176.564 176.300 0.334 0.000 1.043 130 R CA -0.495 55.752 56.100 0.244 0.000 1.083 130 R CB 0.225 30.613 30.300 0.147 0.000 0.974 130 R HN 0.129 nan 8.270 nan 0.000 0.436 131 F N 4.273 124.289 119.950 0.110 0.000 2.490 131 F HA 0.060 4.587 4.527 -0.001 0.000 0.357 131 F C 0.502 176.283 175.800 -0.032 0.000 1.166 131 F CA -0.482 57.501 58.000 -0.028 0.000 1.116 131 F CB 0.194 38.998 39.000 -0.326 0.000 1.171 131 F HN 0.207 nan 8.300 nan 0.000 0.576 132 V N 6.286 125.991 119.914 -0.347 0.000 2.719 132 V HA 0.459 4.579 4.120 -0.001 0.000 0.330 132 V C -2.854 173.017 176.094 -0.372 0.000 1.224 132 V CA -1.417 60.660 62.300 -0.371 0.000 1.314 132 V CB 0.192 31.765 31.823 -0.418 0.000 1.416 132 V HN 0.433 nan 8.190 nan 0.000 0.651 133 P HA 0.238 nan 4.420 nan 0.000 0.275 133 P C -1.259 175.989 177.300 -0.087 0.000 1.228 133 P CA 0.102 62.980 63.100 -0.371 0.000 0.786 133 P CB 0.755 32.174 31.700 -0.467 0.000 0.927 134 Y N 1.792 121.951 120.300 -0.236 0.000 2.535 134 Y HA 0.360 4.910 4.550 -0.001 0.000 0.341 134 Y C -0.857 174.963 175.900 -0.133 0.000 1.041 134 Y CA -1.203 56.832 58.100 -0.108 0.000 1.307 134 Y CB 0.464 38.835 38.460 -0.148 0.000 1.095 134 Y HN 0.324 nan 8.280 nan 0.000 0.534 135 W N 6.089 127.297 121.300 -0.154 0.000 2.308 135 W HA 0.193 4.853 4.660 -0.001 0.000 0.324 135 W C -0.298 175.945 176.519 -0.459 0.000 1.387 135 W CA 0.517 57.720 57.345 -0.236 0.000 1.250 135 W CB 0.591 29.974 29.460 -0.129 0.000 1.257 135 W HN 0.693 nan 8.180 nan 0.000 0.554 136 N N 0.540 119.166 118.700 -0.123 0.000 2.555 136 N HA 0.242 4.982 4.740 -0.001 0.000 0.265 136 N C -1.260 174.207 175.510 -0.071 0.000 1.135 136 N CA -1.146 51.742 53.050 -0.270 0.000 0.925 136 N CB 1.254 39.302 38.487 -0.731 0.000 1.662 136 N HN 0.266 nan 8.380 nan 0.000 0.489 137 K N 1.311 121.691 120.400 -0.034 0.000 2.790 137 K HA 0.153 4.473 4.320 -0.001 0.000 0.229 137 K C 0.768 177.373 176.600 0.009 0.000 1.040 137 K CA -0.054 56.237 56.287 0.007 0.000 1.211 137 K CB -0.140 32.371 32.500 0.019 0.000 1.002 137 K HN 0.591 nan 8.250 nan 0.000 0.479 138 M N 1.004 120.599 119.600 -0.008 0.000 2.460 138 M HA -0.075 4.404 4.480 -0.001 0.000 0.263 138 M C -0.211 176.102 176.300 0.023 0.000 1.071 138 M CA 1.257 56.571 55.300 0.023 0.000 1.096 138 M CB 0.382 33.017 32.600 0.058 0.000 1.408 138 M HN 0.149 nan 8.290 nan 0.000 0.463 139 N N 0.116 118.826 118.700 0.017 0.000 2.813 139 N HA 0.229 4.968 4.740 -0.001 0.000 0.282 139 N C 0.560 176.084 175.510 0.023 0.000 1.748 139 N CA 0.627 53.688 53.050 0.018 0.000 0.860 139 N CB 0.890 39.383 38.487 0.010 0.000 1.204 139 N HN 0.438 nan 8.380 nan 0.000 0.490 140 G N 0.949 109.767 108.800 0.030 0.000 4.293 140 G HA2 -0.379 3.580 3.960 -0.001 0.000 0.222 140 G HA3 -0.379 3.580 3.960 -0.001 0.000 0.222 140 G C 0.650 175.570 174.900 0.032 0.000 1.452 140 G CA 1.412 46.532 45.100 0.034 0.000 1.312 140 G HN 0.505 nan 8.290 nan 0.000 0.709 141 T N 1.555 116.128 114.554 0.031 0.000 2.913 141 T HA 0.581 4.930 4.350 -0.001 0.000 0.297 141 T C 0.471 175.201 174.700 0.049 0.000 1.029 141 T CA 0.669 62.791 62.100 0.037 0.000 1.104 141 T CB 0.752 69.640 68.868 0.035 0.000 0.964 141 T HN 1.436 nan 8.240 nan 0.000 0.532 142 A N 3.523 126.389 122.820 0.076 0.000 2.274 142 A HA 0.704 5.023 4.320 -0.001 0.000 0.309 142 A C 0.153 177.890 177.584 0.256 0.000 1.226 142 A CA -0.469 51.652 52.037 0.139 0.000 0.853 142 A CB 0.354 19.427 19.000 0.122 0.000 1.146 142 A HN 1.026 nan 8.150 nan 0.000 0.518 143 S N 0.566 116.398 115.700 0.220 0.000 2.672 143 S HA 0.725 5.194 4.470 -0.001 0.000 0.271 143 S C -0.981 173.266 174.600 -0.587 0.000 1.171 143 S CA -0.489 57.700 58.200 -0.018 0.000 0.817 143 S CB 1.066 64.223 63.200 -0.071 0.000 1.150 143 S HN 1.678 nan 8.310 nan 0.000 0.478 144 V N -0.340 118.966 119.914 -1.013 0.000 2.864 144 V HA 0.978 5.098 4.120 -0.001 0.000 0.314 144 V C -0.768 175.019 176.094 -0.512 0.000 1.073 144 V CA -0.016 61.617 62.300 -1.111 0.000 0.956 144 V CB 1.385 32.069 31.823 -1.899 0.000 1.023 144 V HN 1.877 nan 8.190 nan 0.000 0.435 145 A N 6.237 128.855 122.820 -0.337 0.000 2.608 145 A HA 0.884 5.203 4.320 -0.001 0.000 0.292 145 A C -3.250 174.285 177.584 -0.082 0.000 1.066 145 A CA -1.172 50.775 52.037 -0.151 0.000 0.676 145 A CB 2.045 21.003 19.000 -0.070 0.000 1.277 145 A HN 0.632 nan 8.150 nan 0.000 0.413 146 P HA 0.388 nan 4.420 nan 0.000 0.274 146 P C -0.396 176.923 177.300 0.031 0.000 1.231 146 P CA -0.156 62.925 63.100 -0.031 0.000 0.790 146 P CB 0.609 32.322 31.700 0.022 0.000 0.951 147 L N 1.619 122.856 121.223 0.024 0.000 2.439 147 L HA 0.226 4.566 4.340 -0.001 0.000 0.269 147 L C 0.651 177.673 176.870 0.253 0.000 1.179 147 L CA -0.279 54.605 54.840 0.073 0.000 0.828 147 L CB -0.009 42.073 42.059 0.038 0.000 1.106 147 L HN 0.231 nan 8.230 nan 0.000 0.467 148 L N 2.603 123.944 121.223 0.198 0.000 2.342 148 L HA 0.396 4.735 4.340 -0.001 0.000 0.271 148 L C -0.201 176.712 176.870 0.071 0.000 1.008 148 L CA -0.838 53.962 54.840 -0.067 0.000 0.818 148 L CB 1.369 43.056 42.059 -0.620 0.000 1.296 148 L HN 0.699 nan 8.230 nan 0.000 0.427 149 H N 0.509 119.562 119.070 -0.027 0.000 2.992 149 H HA -0.214 4.342 4.556 -0.001 0.000 0.266 149 H C 0.649 175.870 175.328 -0.180 0.000 1.200 149 H CA 1.162 57.155 56.048 -0.091 0.000 1.135 149 H CB -2.413 27.398 29.762 0.080 0.000 1.282 149 H HN 0.753 nan 8.280 nan 0.000 0.351 150 Y N -1.200 119.086 120.300 -0.024 0.000 2.616 150 Y HA 0.169 4.718 4.550 -0.001 0.000 0.296 150 Y C 1.401 177.023 175.900 -0.462 0.000 1.154 150 Y CA 0.546 58.442 58.100 -0.340 0.000 1.325 150 Y CB 0.103 38.390 38.460 -0.289 0.000 1.007 150 Y HN -0.029 nan 8.280 nan 0.000 0.542 151 D N -0.019 120.072 120.400 -0.514 0.000 2.340 151 D HA 0.032 4.672 4.640 -0.001 0.000 0.220 151 D C 0.913 177.086 176.300 -0.212 0.000 1.039 151 D CA 1.001 54.796 54.000 -0.342 0.000 0.866 151 D CB 0.183 40.775 40.800 -0.346 0.000 0.913 151 D HN 0.512 nan 8.370 nan 0.000 0.523 152 S N -2.547 113.031 115.700 -0.203 0.000 2.702 152 S HA 0.140 4.610 4.470 -0.001 0.000 0.257 152 S C 0.461 174.970 174.600 -0.152 0.000 0.981 152 S CA -0.527 57.582 58.200 -0.152 0.000 1.414 152 S CB 0.710 63.819 63.200 -0.152 0.000 1.239 152 S HN -0.126 nan 8.310 nan 0.000 0.676 153 S N 2.291 117.857 115.700 -0.224 0.000 2.525 153 S HA 0.401 4.870 4.470 -0.001 0.000 0.290 153 S C 0.321 174.712 174.600 -0.349 0.000 1.152 153 S CA -0.501 57.531 58.200 -0.280 0.000 1.072 153 S CB 1.379 64.405 63.200 -0.291 0.000 1.027 153 S HN 0.142 nan 8.310 nan 0.000 0.500 154 D N 1.550 121.796 120.400 -0.255 0.000 2.133 154 D HA -0.197 4.442 4.640 -0.001 0.000 0.192 154 D C 1.685 177.907 176.300 -0.129 0.000 1.001 154 D CA 1.816 55.721 54.000 -0.159 0.000 0.844 154 D CB -0.399 40.340 40.800 -0.102 0.000 0.944 154 D HN 0.859 nan 8.370 nan 0.000 0.447 155 Y N -1.599 118.606 120.300 -0.158 0.000 2.283 155 Y HA -0.284 4.266 4.550 -0.001 0.000 0.285 155 Y C 2.100 178.046 175.900 0.077 0.000 1.176 155 Y CA 1.227 59.303 58.100 -0.041 0.000 1.229 155 Y CB -0.723 37.678 38.460 -0.097 0.000 0.975 155 Y HN 0.146 nan 8.280 nan 0.000 0.537 156 Y N 0.063 120.064 120.300 -0.499 0.000 2.559 156 Y HA 0.064 4.614 4.550 -0.000 0.000 0.279 156 Y C 2.206 178.041 175.900 -0.108 0.000 1.117 156 Y CA 0.278 58.245 58.100 -0.221 0.000 1.263 156 Y CB 0.182 38.424 38.460 -0.364 0.000 1.230 156 Y HN -0.001 nan 8.280 nan 0.000 0.528 157 Q N 0.452 120.292 119.800 0.067 0.000 2.096 157 Q HA -0.083 4.257 4.340 -0.001 0.000 0.197 157 Q C 2.288 178.256 176.000 -0.054 0.000 0.964 157 Q CA 1.003 56.825 55.803 0.032 0.000 0.838 157 Q CB -0.306 28.417 28.738 -0.026 0.000 0.906 157 Q HN 0.519 nan 8.270 nan 0.000 0.444 158 L N 1.369 122.563 121.223 -0.049 0.000 2.013 158 L HA -0.176 4.163 4.340 -0.001 0.000 0.212 158 L C -0.471 176.363 176.870 -0.060 0.000 1.073 158 L CA 1.716 56.530 54.840 -0.043 0.000 0.753 158 L CB -1.583 40.468 42.059 -0.012 0.000 0.890 158 L HN 0.180 nan 8.230 nan 0.000 0.432 159 P HA -0.159 nan 4.420 nan 0.000 0.220 159 P C 1.340 178.527 177.300 -0.189 0.000 1.152 159 P CA 1.263 64.336 63.100 -0.046 0.000 0.812 159 P CB -0.066 31.648 31.700 0.023 0.000 0.792 160 K N 0.375 120.538 120.400 -0.395 0.000 2.032 160 K HA -0.147 4.173 4.320 -0.001 0.000 0.209 160 K C 2.078 178.333 176.600 -0.575 0.000 1.048 160 K CA 1.602 57.292 56.287 -0.996 0.000 0.927 160 K CB -0.562 31.490 32.500 -0.747 0.000 0.712 160 K HN -0.065 nan 8.250 nan 0.000 0.441 161 A N 0.709 123.358 122.820 -0.285 0.000 1.835 161 A HA -0.181 4.139 4.320 -0.001 0.000 0.215 161 A C 2.237 179.742 177.584 -0.132 0.000 1.199 161 A CA 2.640 54.575 52.037 -0.171 0.000 0.615 161 A CB -1.372 17.567 19.000 -0.102 0.000 0.838 161 A HN 0.629 nan 8.150 nan 0.000 0.444 162 T N -2.928 111.568 114.554 -0.097 0.000 3.085 162 T HA 0.075 4.425 4.350 -0.001 0.000 0.263 162 T C 0.432 175.109 174.700 -0.038 0.000 1.127 162 T CA 0.950 63.020 62.100 -0.050 0.000 1.103 162 T CB -0.500 68.353 68.868 -0.024 0.000 0.921 162 T HN 0.596 nan 8.240 nan 0.000 0.510 163 E N 0.833 120.994 120.200 -0.064 0.000 2.360 163 E HA -0.150 4.199 4.350 -0.001 0.000 0.238 163 E C -0.769 175.856 176.600 0.042 0.000 1.186 163 E CA 0.334 56.739 56.400 0.008 0.000 0.719 163 E CB -0.613 29.105 29.700 0.030 0.000 1.236 163 E HN 0.456 nan 8.360 nan 0.000 0.386 164 K N 0.518 120.936 120.400 0.031 0.000 2.532 164 K HA 0.252 4.571 4.320 -0.001 0.000 0.265 164 K C -0.595 176.027 176.600 0.037 0.000 0.948 164 K CA -0.917 55.391 56.287 0.034 0.000 0.842 164 K CB 1.197 33.712 32.500 0.024 0.000 1.392 164 K HN -0.098 nan 8.250 nan 0.000 0.436 165 D N 0.693 121.116 120.400 0.039 0.000 2.461 165 D HA 0.110 4.750 4.640 -0.001 0.000 0.231 165 D C -0.175 176.149 176.300 0.041 0.000 1.208 165 D CA 0.544 54.570 54.000 0.043 0.000 0.879 165 D CB 0.528 41.355 40.800 0.044 0.000 1.220 165 D HN 0.059 nan 8.370 nan 0.000 0.480 166 V N 1.418 121.360 119.914 0.047 0.000 2.852 166 V HA 0.109 4.228 4.120 -0.001 0.000 0.300 166 V C -0.731 175.371 176.094 0.013 0.000 1.205 166 V CA -0.951 61.373 62.300 0.039 0.000 0.940 166 V CB 2.020 33.873 31.823 0.049 0.000 1.047 166 V HN 0.344 nan 8.190 nan 0.000 0.429 167 L N 5.457 126.658 121.223 -0.037 0.000 2.287 167 L HA 0.599 4.939 4.340 -0.001 0.000 0.280 167 L C 0.878 177.764 176.870 0.027 0.000 1.055 167 L CA 0.370 55.111 54.840 -0.164 0.000 0.863 167 L CB 0.885 42.721 42.059 -0.373 0.000 1.245 167 L HN 0.957 nan 8.230 nan 0.000 0.432 168 T N 1.172 115.780 114.554 0.089 0.000 2.856 168 T HA 0.070 4.420 4.350 -0.001 0.000 0.329 168 T C 0.492 175.354 174.700 0.270 0.000 1.094 168 T CA -0.378 61.830 62.100 0.180 0.000 1.112 168 T CB 0.297 69.301 68.868 0.226 0.000 1.009 168 T HN 0.614 nan 8.240 nan 0.000 0.550 169 E N 2.400 122.738 120.200 0.229 0.000 2.392 169 E HA 0.240 4.589 4.350 -0.001 0.000 0.256 169 E C -2.047 174.730 176.600 0.296 0.000 1.145 169 E CA -1.856 54.658 56.400 0.190 0.000 0.929 169 E CB 0.146 29.910 29.700 0.107 0.000 0.998 169 E HN 0.595 nan 8.360 nan 0.000 0.442 170 P HA 0.060 nan 4.420 nan 0.000 0.271 170 P C -0.971 176.592 177.300 0.439 0.000 1.216 170 P CA 0.294 63.551 63.100 0.263 0.000 0.776 170 P CB 0.123 31.880 31.700 0.095 0.000 0.881 171 Y N 0.557 121.067 120.300 0.351 0.000 2.638 171 Y HA 0.715 5.265 4.550 -0.001 0.000 0.339 171 Y C -1.399 174.826 175.900 0.540 0.000 1.084 171 Y CA -2.112 56.242 58.100 0.424 0.000 1.068 171 Y CB 0.618 39.263 38.460 0.308 0.000 1.294 171 Y HN 0.162 nan 8.280 nan 0.000 0.480 172 F N 2.371 122.519 119.950 0.329 0.000 2.421 172 F HA 0.624 5.151 4.527 -0.001 0.000 0.337 172 F C -1.366 174.561 175.800 0.211 0.000 1.105 172 F CA -1.270 56.707 58.000 -0.039 0.000 1.049 172 F CB 1.048 39.909 39.000 -0.233 0.000 1.139 172 F HN 0.576 nan 8.300 nan 0.000 0.479 173 Y N 4.094 124.106 120.300 -0.479 0.000 2.390 173 Y HA 0.308 4.857 4.550 -0.000 0.000 0.324 173 Y C -0.081 175.567 175.900 -0.420 0.000 1.151 173 Y CA -1.050 56.923 58.100 -0.212 0.000 1.053 173 Y CB 0.973 39.421 38.460 -0.021 0.000 1.277 173 Y HN 0.667 nan 8.280 nan 0.000 0.432 174 E N 4.148 124.007 120.200 -0.569 0.000 2.257 174 E HA -0.199 4.150 4.350 -0.001 0.000 0.224 174 E C 1.016 177.343 176.600 -0.456 0.000 1.286 174 E CA 2.007 58.149 56.400 -0.430 0.000 0.716 174 E CB -1.290 28.224 29.700 -0.310 0.000 1.159 174 E HN 1.376 nan 8.360 nan 0.000 0.367 175 G N -1.693 106.583 108.800 -0.875 0.000 2.203 175 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.263 175 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.263 175 G C 0.182 174.600 174.900 -0.803 0.000 1.012 175 G CA 0.454 44.974 45.100 -0.967 0.000 0.749 175 G HN 1.057 nan 8.290 nan 0.000 0.512 176 V N -0.779 118.616 119.914 -0.866 0.000 2.789 176 V HA 0.807 4.927 4.120 -0.001 0.000 0.311 176 V C -0.495 175.399 176.094 -0.333 0.000 1.073 176 V CA -1.647 60.422 62.300 -0.385 0.000 0.921 176 V CB 1.567 33.327 31.823 -0.104 0.000 1.009 176 V HN 0.274 nan 8.190 nan 0.000 0.426 177 F N 7.743 127.723 119.950 0.050 0.000 2.420 177 F HA 0.675 5.202 4.527 -0.001 0.000 0.352 177 F C 0.597 176.383 175.800 -0.023 0.000 1.108 177 F CA -0.165 57.887 58.000 0.087 0.000 1.162 177 F CB 1.432 40.548 39.000 0.194 0.000 1.118 177 F HN 0.670 nan 8.300 nan 0.000 0.510 178 M N 2.518 122.139 119.600 0.034 0.000 2.779 178 M HA 0.863 5.342 4.480 -0.001 0.000 0.277 178 M C -2.119 174.135 176.300 -0.077 0.000 1.284 178 M CA -0.983 54.287 55.300 -0.051 0.000 0.801 178 M CB 2.402 34.896 32.600 -0.177 0.000 1.712 178 M HN 0.196 nan 8.290 nan 0.000 0.453 179 V N 0.880 120.833 119.914 0.065 0.000 2.760 179 V HA 0.674 4.794 4.120 -0.001 0.000 0.309 179 V C -1.079 175.129 176.094 0.190 0.000 1.077 179 V CA -0.295 62.109 62.300 0.173 0.000 0.910 179 V CB 2.672 34.624 31.823 0.215 0.000 1.008 179 V HN 0.992 nan 8.190 nan 0.000 0.424 180 S N 4.039 119.877 115.700 0.229 0.000 2.482 180 S HA 0.684 5.154 4.470 -0.001 0.000 0.303 180 S C -1.431 173.208 174.600 0.065 0.000 1.091 180 S CA -0.384 57.970 58.200 0.258 0.000 1.057 180 S CB 1.333 64.767 63.200 0.391 0.000 1.031 180 S HN 0.553 nan 8.310 nan 0.000 0.485 181 Y N 1.616 122.008 120.300 0.154 0.000 2.417 181 Y HA 0.517 5.067 4.550 -0.001 0.000 0.336 181 Y C -0.217 175.711 175.900 0.047 0.000 0.961 181 Y CA -0.610 57.532 58.100 0.069 0.000 1.215 181 Y CB 0.874 39.343 38.460 0.015 0.000 1.120 181 Y HN 0.324 nan 8.280 nan 0.000 0.499 182 V N 2.123 122.132 119.914 0.159 0.000 2.656 182 V HA 0.587 4.707 4.120 -0.001 0.000 0.307 182 V C -0.522 175.611 176.094 0.065 0.000 1.051 182 V CA -0.883 61.486 62.300 0.115 0.000 0.893 182 V CB 2.019 33.947 31.823 0.175 0.000 0.999 182 V HN 0.610 nan 8.190 nan 0.000 0.426 183 S N 5.268 120.979 115.700 0.019 0.000 2.594 183 S HA 0.637 5.107 4.470 -0.001 0.000 0.296 183 S C -2.847 171.741 174.600 -0.020 0.000 1.124 183 S CA -1.556 56.650 58.200 0.010 0.000 1.011 183 S CB 2.171 65.373 63.200 0.004 0.000 1.016 183 S HN 0.606 nan 8.310 nan 0.000 0.485 184 P HA 0.156 nan 4.420 nan 0.000 0.266 184 P C -0.577 176.676 177.300 -0.078 0.000 1.195 184 P CA -0.129 62.980 63.100 0.015 0.000 0.768 184 P CB 0.270 32.075 31.700 0.175 0.000 0.838 185 I N 4.229 124.656 120.570 -0.239 0.000 2.281 185 I HA 0.199 4.368 4.170 -0.001 0.000 0.293 185 I C 0.665 176.682 176.117 -0.166 0.000 1.085 185 I CA -0.260 60.920 61.300 -0.199 0.000 1.257 185 I CB 0.111 37.920 38.000 -0.318 0.000 1.430 185 I HN 0.134 nan 8.210 nan 0.000 0.489 186 M N 6.321 125.897 119.600 -0.039 0.000 2.113 186 M HA 0.312 4.792 4.480 -0.001 0.000 0.352 186 M C -0.073 176.244 176.300 0.027 0.000 1.170 186 M CA -0.258 55.048 55.300 0.011 0.000 1.053 186 M CB 1.246 33.881 32.600 0.057 0.000 1.601 186 M HN 0.353 nan 8.290 nan 0.000 0.459 187 K N 3.528 123.950 120.400 0.037 0.000 2.357 187 K HA 0.170 4.489 4.320 -0.001 0.000 0.251 187 K C -0.321 176.311 176.600 0.054 0.000 1.069 187 K CA -0.081 56.239 56.287 0.054 0.000 0.994 187 K CB 0.475 33.017 32.500 0.071 0.000 1.411 187 K HN 0.789 nan 8.250 nan 0.000 0.450 188 E N 1.604 121.832 120.200 0.047 0.000 2.513 188 E HA -0.300 4.050 4.350 -0.001 0.000 0.156 188 E C 0.408 177.037 176.600 0.048 0.000 1.740 188 E CA 0.658 57.083 56.400 0.042 0.000 0.646 188 E CB -1.862 27.860 29.700 0.036 0.000 1.080 188 E HN 0.937 nan 8.360 nan 0.000 0.345 189 G N 1.543 110.373 108.800 0.051 0.000 2.550 189 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.233 189 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.233 189 G C 0.185 175.133 174.900 0.078 0.000 1.170 189 G CA 0.647 45.781 45.100 0.058 0.000 0.693 189 G HN 0.594 nan 8.290 nan 0.000 0.512 190 E N -0.137 120.114 120.200 0.085 0.000 2.227 190 E HA 0.570 4.919 4.350 -0.001 0.000 0.268 190 E C -0.831 175.861 176.600 0.153 0.000 0.990 190 E CA -1.004 55.467 56.400 0.118 0.000 0.856 190 E CB 1.327 31.090 29.700 0.105 0.000 1.159 190 E HN 0.253 nan 8.360 nan 0.000 0.401 191 F N 1.549 121.526 119.950 0.045 0.000 2.405 191 F HA 0.326 4.852 4.527 -0.001 0.000 0.358 191 F C 0.724 176.557 175.800 0.055 0.000 1.151 191 F CA -0.241 57.777 58.000 0.030 0.000 1.161 191 F CB 0.412 39.423 39.000 0.020 0.000 1.245 191 F HN 0.494 nan 8.300 nan 0.000 0.545 192 A N 4.042 126.609 122.820 -0.421 0.000 2.081 192 A HA 0.612 4.932 4.320 -0.001 0.000 0.214 192 A C 1.210 178.462 177.584 -0.554 0.000 1.158 192 A CA 0.897 52.788 52.037 -0.243 0.000 0.724 192 A CB -0.599 18.410 19.000 0.015 0.000 0.826 192 A HN 1.093 nan 8.150 nan 0.000 0.463 193 G N -1.286 106.770 108.800 -1.241 0.000 2.455 193 G HA2 0.395 4.355 3.960 -0.001 0.000 0.223 193 G HA3 0.395 4.355 3.960 -0.001 0.000 0.223 193 G C -0.984 173.321 174.900 -0.992 0.000 1.226 193 G CA -0.154 44.264 45.100 -1.136 0.000 0.948 193 G HN 1.018 nan 8.290 nan 0.000 0.478 194 I N -2.416 117.757 120.570 -0.661 0.000 3.191 194 I HA 0.909 5.079 4.170 -0.001 0.000 0.313 194 I C -0.204 175.767 176.117 -0.242 0.000 1.193 194 I CA -1.069 60.019 61.300 -0.355 0.000 0.968 194 I CB 2.185 40.061 38.000 -0.206 0.000 1.262 194 I HN 1.258 nan 8.210 nan 0.000 0.456 195 G N 0.796 109.505 108.800 -0.152 0.000 2.643 195 G HA2 0.756 4.716 3.960 -0.001 0.000 0.305 195 G HA3 0.756 4.716 3.960 -0.001 0.000 0.305 195 G C -0.934 173.828 174.900 -0.231 0.000 1.387 195 G CA -0.592 44.412 45.100 -0.160 0.000 0.982 195 G HN 1.161 nan 8.290 nan 0.000 0.501 196 G N -1.020 107.433 108.800 -0.578 0.000 2.682 196 G HA2 0.882 4.842 3.960 -0.001 0.000 0.290 196 G HA3 0.882 4.842 3.960 -0.001 0.000 0.290 196 G C -1.155 173.136 174.900 -1.016 0.000 1.425 196 G CA -0.039 44.597 45.100 -0.773 0.000 0.807 196 G HN 1.741 nan 8.290 nan 0.000 0.482 197 V N -2.336 117.320 119.914 -0.429 0.000 3.012 197 V HA 0.788 4.908 4.120 -0.001 0.000 0.307 197 V C -1.791 174.467 176.094 0.273 0.000 1.166 197 V CA -1.148 61.093 62.300 -0.099 0.000 0.974 197 V CB 2.118 33.889 31.823 -0.087 0.000 1.040 197 V HN 0.562 nan 8.190 nan 0.000 0.428 198 D N 1.504 122.110 120.400 0.343 0.000 2.269 198 D HA 0.821 5.460 4.640 -0.001 0.000 0.244 198 D C -0.838 175.600 176.300 0.229 0.000 0.992 198 D CA -0.253 53.948 54.000 0.335 0.000 0.894 198 D CB 2.317 43.309 40.800 0.320 0.000 1.248 198 D HN 0.606 nan 8.370 nan 0.000 0.468 199 V N 0.979 121.037 119.914 0.241 0.000 2.709 199 V HA 0.398 4.517 4.120 -0.001 0.000 0.308 199 V C -0.087 176.125 176.094 0.197 0.000 1.062 199 V CA -0.856 61.555 62.300 0.186 0.000 0.901 199 V CB 2.038 34.005 31.823 0.240 0.000 1.003 199 V HN 0.702 nan 8.190 nan 0.000 0.425 200 S N 4.705 120.521 115.700 0.193 0.000 2.586 200 S HA 0.459 4.929 4.470 -0.001 0.000 0.274 200 S C 1.054 175.799 174.600 0.242 0.000 1.281 200 S CA -0.646 57.672 58.200 0.197 0.000 1.035 200 S CB 1.006 64.317 63.200 0.185 0.000 0.962 200 S HN 0.591 nan 8.310 nan 0.000 0.512 201 L N 1.009 122.366 121.223 0.223 0.000 2.127 201 L HA -0.132 4.207 4.340 -0.001 0.000 0.211 201 L C 2.840 179.819 176.870 0.182 0.000 1.089 201 L CA 1.870 56.830 54.840 0.201 0.000 0.757 201 L CB -0.592 41.580 42.059 0.188 0.000 0.899 201 L HN 0.930 nan 8.230 nan 0.000 0.434 202 E N -0.526 119.791 120.200 0.194 0.000 2.150 202 E HA -0.261 4.089 4.350 -0.001 0.000 0.193 202 E C 2.100 178.779 176.600 0.131 0.000 0.985 202 E CA 0.970 57.460 56.400 0.150 0.000 0.814 202 E CB -0.062 29.730 29.700 0.152 0.000 0.752 202 E HN 0.431 nan 8.360 nan 0.000 0.466 203 Y N 1.155 121.509 120.300 0.089 0.000 2.070 203 Y HA -0.285 4.265 4.550 -0.001 0.000 0.279 203 Y C 2.204 178.148 175.900 0.075 0.000 1.134 203 Y CA 2.002 60.143 58.100 0.068 0.000 1.113 203 Y CB -0.614 37.889 38.460 0.071 0.000 0.981 203 Y HN -0.116 nan 8.280 nan 0.000 0.487 204 V N 0.739 120.742 119.914 0.148 0.000 2.250 204 V HA -0.399 3.720 4.120 -0.001 0.000 0.253 204 V C 2.170 178.249 176.094 -0.024 0.000 1.065 204 V CA 2.351 64.701 62.300 0.083 0.000 1.039 204 V CB -1.121 30.795 31.823 0.155 0.000 0.647 204 V HN 0.490 nan 8.190 nan 0.000 0.446 205 D N -0.078 120.324 120.400 0.002 0.000 2.092 205 D HA -0.239 4.400 4.640 -0.001 0.000 0.193 205 D C 2.212 178.485 176.300 -0.046 0.000 0.994 205 D CA 1.910 55.908 54.000 -0.004 0.000 0.828 205 D CB -0.276 40.541 40.800 0.028 0.000 0.963 205 D HN 0.615 nan 8.370 nan 0.000 0.450 206 E N -0.377 119.769 120.200 -0.090 0.000 2.048 206 E HA -0.237 4.113 4.350 -0.001 0.000 0.202 206 E C 2.156 178.681 176.600 -0.125 0.000 1.021 206 E CA 2.303 58.632 56.400 -0.118 0.000 0.825 206 E CB -0.060 29.532 29.700 -0.178 0.000 0.756 206 E HN 0.251 nan 8.360 nan 0.000 0.454 207 V N 0.488 120.273 119.914 -0.216 0.000 2.295 207 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 207 V C 2.496 178.662 176.094 0.118 0.000 1.049 207 V CA 1.691 63.944 62.300 -0.079 0.000 1.024 207 V CB -0.587 31.171 31.823 -0.108 0.000 0.648 207 V HN 0.214 nan 8.190 nan 0.000 0.447 208 V N -0.289 119.673 119.914 0.081 0.000 2.407 208 V HA -0.135 3.985 4.120 -0.001 0.000 0.245 208 V C 2.455 178.586 176.094 0.062 0.000 1.041 208 V CA 1.856 64.212 62.300 0.092 0.000 1.040 208 V CB -0.733 31.031 31.823 -0.100 0.000 0.671 208 V HN 0.522 nan 8.190 nan 0.000 0.455 209 S N 0.088 115.800 115.700 0.019 0.000 2.493 209 S HA -0.137 4.332 4.470 -0.001 0.000 0.243 209 S C 1.917 176.529 174.600 0.021 0.000 0.991 209 S CA 0.824 59.027 58.200 0.005 0.000 0.957 209 S CB -0.277 62.908 63.200 -0.023 0.000 0.756 209 S HN 0.543 nan 8.310 nan 0.000 0.521 210 K N 1.194 121.619 120.400 0.042 0.000 2.097 210 K HA 0.040 4.359 4.320 -0.001 0.000 0.205 210 K C 0.950 177.594 176.600 0.072 0.000 1.050 210 K CA 0.357 56.675 56.287 0.051 0.000 0.938 210 K CB -0.996 31.539 32.500 0.058 0.000 0.718 210 K HN 0.256 nan 8.250 nan 0.000 0.442 211 V N 3.386 123.351 119.914 0.086 0.000 2.953 211 V HA -0.125 3.994 4.120 -0.001 0.000 0.304 211 V C 0.762 176.917 176.094 0.102 0.000 1.138 211 V CA 0.601 62.946 62.300 0.076 0.000 1.266 211 V CB 0.012 31.824 31.823 -0.017 0.000 0.923 211 V HN 0.274 nan 8.190 nan 0.000 0.505 212 R N 1.724 122.303 120.500 0.133 0.000 2.774 212 R HA 0.748 5.088 4.340 -0.001 0.000 0.272 212 R C -0.608 175.804 176.300 0.187 0.000 1.000 212 R CA -0.659 55.534 56.100 0.154 0.000 0.906 212 R CB 1.991 32.368 30.300 0.129 0.000 1.227 212 R HN 0.751 nan 8.270 nan 0.000 0.468 213 T N 0.425 115.108 114.554 0.216 0.000 2.894 213 T HA 0.602 4.952 4.350 -0.001 0.000 0.309 213 T C -0.578 174.350 174.700 0.380 0.000 1.208 213 T CA -0.205 62.063 62.100 0.280 0.000 1.016 213 T CB 0.390 69.462 68.868 0.339 0.000 1.192 213 T HN 0.360 nan 8.240 nan 0.000 0.491 214 F N 1.394 121.377 119.950 0.054 0.000 1.381 214 F HA -0.282 4.245 4.527 -0.001 0.000 0.071 214 F C 1.592 177.427 175.800 0.059 0.000 0.131 214 F CA 1.722 59.752 58.000 0.051 0.000 0.291 214 F CB -1.209 37.822 39.000 0.052 0.000 0.785 214 F HN 0.660 nan 8.300 nan 0.000 0.663 215 D N -1.151 119.423 120.400 0.289 0.000 2.197 215 D HA 0.083 4.722 4.640 -0.001 0.000 0.212 215 D C 1.704 178.097 176.300 0.155 0.000 0.963 215 D CA 2.169 56.270 54.000 0.168 0.000 0.864 215 D CB -0.491 40.393 40.800 0.140 0.000 1.009 215 D HN 0.599 nan 8.370 nan 0.000 0.479 216 T N -2.024 112.638 114.554 0.179 0.000 3.091 216 T HA 0.372 4.721 4.350 -0.001 0.000 0.277 216 T C 1.063 175.912 174.700 0.248 0.000 0.996 216 T CA -0.337 61.866 62.100 0.172 0.000 0.897 216 T CB 0.507 69.461 68.868 0.143 0.000 1.109 216 T HN 0.075 nan 8.240 nan 0.000 0.534 217 G N 1.581 110.526 108.800 0.242 0.000 2.484 217 G HA2 0.457 4.417 3.960 -0.001 0.000 0.235 217 G HA3 0.457 4.417 3.960 -0.001 0.000 0.235 217 G C -0.526 174.546 174.900 0.287 0.000 1.282 217 G CA -0.259 44.972 45.100 0.219 0.000 0.857 217 G HN 0.594 nan 8.290 nan 0.000 0.571 218 Y N -1.487 118.849 120.300 0.059 0.000 2.967 218 Y HA 0.832 5.381 4.550 -0.000 0.000 0.311 218 Y C -0.229 175.652 175.900 -0.032 0.000 1.555 218 Y CA -1.391 56.714 58.100 0.009 0.000 1.084 218 Y CB 0.871 39.309 38.460 -0.038 0.000 1.508 218 Y HN 1.065 nan 8.280 nan 0.000 0.457 219 A N 0.542 123.374 122.820 0.020 0.000 2.594 219 A HA 0.797 5.116 4.320 -0.001 0.000 0.295 219 A C -1.810 175.700 177.584 -0.123 0.000 1.071 219 A CA -0.577 51.277 52.037 -0.305 0.000 0.685 219 A CB 1.036 19.685 19.000 -0.584 0.000 1.285 219 A HN 1.241 nan 8.150 nan 0.000 0.405 220 F N -0.651 119.015 119.950 -0.473 0.000 2.629 220 F HA 0.880 5.406 4.527 -0.000 0.000 0.316 220 F C -0.595 174.938 175.800 -0.445 0.000 1.081 220 F CA -1.269 56.531 58.000 -0.333 0.000 0.954 220 F CB 1.579 40.506 39.000 -0.121 0.000 1.337 220 F HN 0.468 nan 8.300 nan 0.000 0.474 221 M N 2.821 122.269 119.600 -0.252 0.000 2.537 221 M HA 0.690 5.170 4.480 -0.001 0.000 0.324 221 M C -0.861 175.354 176.300 -0.141 0.000 1.187 221 M CA -1.079 54.060 55.300 -0.269 0.000 0.993 221 M CB 2.357 34.871 32.600 -0.144 0.000 1.666 221 M HN 0.689 nan 8.290 nan 0.000 0.461 222 V N -0.436 119.363 119.914 -0.190 0.000 2.914 222 V HA 0.742 4.862 4.120 -0.001 0.000 0.314 222 V C 0.024 175.875 176.094 -0.404 0.000 1.084 222 V CA -0.899 61.273 62.300 -0.213 0.000 0.963 222 V CB 1.332 33.022 31.823 -0.221 0.000 1.025 222 V HN 0.985 nan 8.190 nan 0.000 0.432 223 S N 1.501 116.834 115.700 -0.611 0.000 2.640 223 S HA 0.126 4.595 4.470 -0.001 0.000 0.262 223 S C 1.059 175.229 174.600 -0.716 0.000 1.232 223 S CA 0.370 57.810 58.200 -1.266 0.000 0.988 223 S CB 0.295 62.980 63.200 -0.859 0.000 1.034 223 S HN 1.072 nan 8.310 nan 0.000 0.569 224 N N 0.301 118.667 118.700 -0.557 0.000 2.396 224 N HA -0.117 4.623 4.740 -0.001 0.000 0.180 224 N C 0.695 176.139 175.510 -0.110 0.000 1.028 224 N CA 1.179 54.159 53.050 -0.116 0.000 0.893 224 N CB -0.280 38.282 38.487 0.125 0.000 0.967 224 N HN 0.704 nan 8.380 nan 0.000 0.440 225 S N -1.108 114.506 115.700 -0.143 0.000 2.481 225 S HA 0.474 4.943 4.470 -0.001 0.000 0.243 225 S C 1.077 175.602 174.600 -0.124 0.000 1.152 225 S CA -0.071 58.075 58.200 -0.090 0.000 1.168 225 S CB 0.035 63.213 63.200 -0.038 0.000 0.835 225 S HN 0.406 nan 8.310 nan 0.000 0.474 226 G N 0.516 109.202 108.800 -0.189 0.000 2.245 226 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.264 226 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.264 226 G C 0.209 175.001 174.900 -0.180 0.000 0.985 226 G CA 0.081 45.051 45.100 -0.216 0.000 0.625 226 G HN 0.777 nan 8.290 nan 0.000 0.536 227 V N 1.593 121.408 119.914 -0.164 0.000 2.872 227 V HA 0.290 4.410 4.120 -0.001 0.000 0.307 227 V C 1.328 177.352 176.094 -0.117 0.000 1.072 227 V CA 0.173 62.395 62.300 -0.130 0.000 1.148 227 V CB 1.155 32.900 31.823 -0.131 0.000 0.954 227 V HN 0.335 nan 8.190 nan 0.000 0.490 228 I N 4.397 124.932 120.570 -0.059 0.000 2.471 228 I HA 0.100 4.270 4.170 -0.001 0.000 0.286 228 I C 0.961 177.067 176.117 -0.017 0.000 1.079 228 I CA 0.466 61.781 61.300 0.025 0.000 1.398 228 I CB 0.708 38.754 38.000 0.077 0.000 1.403 228 I HN 0.534 nan 8.210 nan 0.000 0.530 229 L N 4.761 125.999 121.223 0.026 0.000 2.556 229 L HA 0.240 4.580 4.340 -0.001 0.000 0.226 229 L C 0.583 177.482 176.870 0.049 0.000 1.089 229 L CA 0.239 55.083 54.840 0.008 0.000 0.864 229 L CB -0.030 42.036 42.059 0.013 0.000 1.067 229 L HN 0.746 nan 8.230 nan 0.000 0.477 230 S N -1.337 114.423 115.700 0.100 0.000 2.565 230 S HA 0.520 4.990 4.470 -0.001 0.000 0.269 230 S C -1.337 173.372 174.600 0.182 0.000 1.153 230 S CA -0.614 57.647 58.200 0.101 0.000 0.835 230 S CB 2.559 65.790 63.200 0.051 0.000 1.122 230 S HN 0.187 nan 8.310 nan 0.000 0.462 231 H N 0.903 119.976 119.070 0.005 0.000 3.151 231 H HA 0.284 4.839 4.556 -0.001 0.000 0.333 231 H C -2.844 172.422 175.328 -0.102 0.000 1.093 231 H CA -0.909 55.112 56.048 -0.046 0.000 1.342 231 H CB 2.262 31.941 29.762 -0.139 0.000 1.983 231 H HN 0.411 nan 8.280 nan 0.000 0.503 232 P HA -0.178 nan 4.420 nan 0.000 0.215 232 P C 1.233 178.458 177.300 -0.125 0.000 1.163 232 P CA 3.199 66.153 63.100 -0.243 0.000 0.894 232 P CB 0.336 31.748 31.700 -0.480 0.000 0.791 233 T N -6.885 107.662 114.554 -0.011 0.000 3.058 233 T HA 0.041 4.391 4.350 -0.001 0.000 0.247 233 T C 0.964 175.511 174.700 -0.255 0.000 0.987 233 T CA 0.031 62.069 62.100 -0.103 0.000 1.062 233 T CB -0.696 68.089 68.868 -0.139 0.000 1.048 233 T HN 0.070 nan 8.240 nan 0.000 0.468 234 H N 2.629 121.427 119.070 -0.454 0.000 2.923 234 H HA 0.296 4.851 4.556 -0.001 0.000 0.251 234 H C 0.678 175.643 175.328 -0.605 0.000 1.741 234 H CA -0.345 55.160 56.048 -0.905 0.000 1.387 234 H CB 0.592 29.014 29.762 -2.233 0.000 1.740 234 H HN 0.297 nan 8.280 nan 0.000 0.544 235 K N 0.950 121.208 120.400 -0.237 0.000 2.442 235 K HA -0.096 4.224 4.320 -0.001 0.000 0.198 235 K C 0.806 177.388 176.600 -0.030 0.000 1.044 235 K CA 0.546 56.779 56.287 -0.090 0.000 0.948 235 K CB 0.246 32.722 32.500 -0.039 0.000 0.762 235 K HN 0.637 nan 8.250 nan 0.000 0.472 236 D N 0.004 120.368 120.400 -0.059 0.000 2.183 236 D HA -0.136 4.504 4.640 -0.001 0.000 0.203 236 D C 1.526 177.955 176.300 0.215 0.000 0.969 236 D CA 0.661 54.718 54.000 0.095 0.000 0.842 236 D CB -0.133 40.749 40.800 0.138 0.000 0.957 236 D HN 0.277 nan 8.370 nan 0.000 0.484 237 W N 1.768 123.048 121.300 -0.033 0.000 2.519 237 W HA 0.168 4.827 4.660 -0.001 0.000 0.266 237 W C 1.091 177.544 176.519 -0.109 0.000 1.253 237 W CA -0.756 56.539 57.345 -0.084 0.000 1.274 237 W CB -0.942 28.427 29.460 -0.152 0.000 1.114 237 W HN -0.112 nan 8.180 nan 0.000 0.596 238 I N 1.597 122.226 120.570 0.097 0.000 2.752 238 I HA 0.046 4.216 4.170 -0.001 0.000 0.286 238 I C 1.636 177.553 176.117 -0.333 0.000 1.180 238 I CA 1.717 62.990 61.300 -0.045 0.000 1.404 238 I CB -0.454 37.546 38.000 -0.001 0.000 1.389 238 I HN 0.335 nan 8.210 nan 0.000 0.549 239 G N 5.048 113.557 108.800 -0.484 0.000 2.225 239 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.254 239 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.254 239 G C 1.084 175.679 174.900 -0.509 0.000 0.988 239 G CA -0.090 44.401 45.100 -1.016 0.000 0.625 239 G HN 0.535 nan 8.290 nan 0.000 0.527 240 K N -0.608 119.668 120.400 -0.207 0.000 2.435 240 K HA 0.253 4.572 4.320 -0.001 0.000 0.199 240 K C 0.471 177.049 176.600 -0.036 0.000 1.153 240 K CA 0.555 56.823 56.287 -0.032 0.000 0.974 240 K CB 0.593 33.127 32.500 0.055 0.000 0.997 240 K HN 0.271 nan 8.250 nan 0.000 0.547 241 K N 2.006 122.375 120.400 -0.051 0.000 2.427 241 K HA 0.222 4.542 4.320 -0.001 0.000 0.252 241 K C -0.490 176.069 176.600 -0.067 0.000 0.931 241 K CA -0.636 55.601 56.287 -0.083 0.000 0.793 241 K CB 2.009 34.403 32.500 -0.177 0.000 1.211 241 K HN 0.037 nan 8.250 nan 0.000 0.426 242 D N 0.275 120.638 120.400 -0.063 0.000 2.616 242 D HA 0.242 4.882 4.640 -0.001 0.000 0.260 242 D C 1.040 177.275 176.300 -0.110 0.000 1.158 242 D CA -0.738 53.214 54.000 -0.079 0.000 1.085 242 D CB 0.439 41.207 40.800 -0.054 0.000 1.222 242 D HN 0.271 nan 8.370 nan 0.000 0.626 243 L N -0.981 120.103 121.223 -0.232 0.000 2.456 243 L HA -0.071 4.268 4.340 -0.001 0.000 0.224 243 L C 1.646 178.349 176.870 -0.277 0.000 1.148 243 L CA 0.729 55.397 54.840 -0.286 0.000 0.825 243 L CB -0.450 41.352 42.059 -0.429 0.000 0.937 243 L HN 0.399 nan 8.230 nan 0.000 0.450 244 Y N -0.105 120.169 120.300 -0.045 0.000 2.206 244 Y HA -0.182 4.368 4.550 -0.001 0.000 0.292 244 Y C 2.419 178.278 175.900 -0.068 0.000 1.123 244 Y CA 0.630 58.700 58.100 -0.051 0.000 1.142 244 Y CB -0.043 38.381 38.460 -0.060 0.000 1.006 244 Y HN 0.211 nan 8.280 nan 0.000 0.518 245 D N 0.101 120.525 120.400 0.040 0.000 2.144 245 D HA -0.221 4.418 4.640 -0.001 0.000 0.199 245 D C 1.619 177.809 176.300 -0.182 0.000 0.984 245 D CA 1.157 55.095 54.000 -0.104 0.000 0.834 245 D CB -0.807 39.881 40.800 -0.187 0.000 0.955 245 D HN 0.281 nan 8.370 nan 0.000 0.465 246 F N 0.530 120.301 119.950 -0.297 0.000 2.724 246 F HA 0.083 4.610 4.527 -0.000 0.000 0.297 246 F C 1.598 177.284 175.800 -0.191 0.000 1.200 246 F CA 0.887 58.701 58.000 -0.309 0.000 1.468 246 F CB 0.028 38.893 39.000 -0.225 0.000 1.116 246 F HN 0.098 nan 8.300 nan 0.000 0.599 247 G N -0.422 108.350 108.800 -0.046 0.000 2.680 247 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.222 247 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.222 247 G C 0.778 175.688 174.900 0.016 0.000 1.460 247 G CA -0.244 44.819 45.100 -0.061 0.000 1.275 247 G HN 0.695 nan 8.290 nan 0.000 0.506 248 G N -0.103 108.711 108.800 0.023 0.000 2.587 248 G HA2 0.244 4.203 3.960 -0.001 0.000 0.666 248 G HA3 0.244 4.203 3.960 -0.001 0.000 0.666 248 G C 0.654 175.596 174.900 0.070 0.000 1.239 248 G CA 1.244 46.365 45.100 0.035 0.000 1.353 248 G HN 1.076 nan 8.290 nan 0.000 0.780 249 E N -0.922 119.315 120.200 0.062 0.000 2.676 249 E HA 0.005 4.355 4.350 -0.001 0.000 0.225 249 E C 1.711 178.349 176.600 0.063 0.000 0.944 249 E CA 0.216 56.672 56.400 0.093 0.000 1.156 249 E CB 0.229 29.964 29.700 0.058 0.000 1.117 249 E HN 0.765 nan 8.360 nan 0.000 0.523 250 E N 0.480 120.703 120.200 0.038 0.000 2.494 250 E HA -0.020 4.329 4.350 -0.001 0.000 0.193 250 E C 1.349 177.949 176.600 0.000 0.000 1.074 250 E CA 0.097 56.511 56.400 0.022 0.000 0.867 250 E CB 0.075 29.788 29.700 0.020 0.000 0.924 250 E HN 0.261 nan 8.360 nan 0.000 0.502 251 L N 0.659 121.881 121.223 -0.003 0.000 2.607 251 L HA 0.119 4.459 4.340 -0.001 0.000 0.228 251 L C 2.233 179.012 176.870 -0.152 0.000 1.123 251 L CA 0.205 54.988 54.840 -0.096 0.000 0.890 251 L CB 0.165 42.170 42.059 -0.090 0.000 1.103 251 L HN 0.130 nan 8.230 nan 0.000 0.468 252 E N 0.430 120.649 120.200 0.033 0.000 2.170 252 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 252 E C 1.911 178.520 176.600 0.016 0.000 0.981 252 E CA 0.586 57.071 56.400 0.142 0.000 0.830 252 E CB 0.355 30.202 29.700 0.245 0.000 0.775 252 E HN 0.321 nan 8.360 nan 0.000 0.470 253 K N 0.204 120.599 120.400 -0.009 0.000 2.057 253 K HA -0.066 4.253 4.320 -0.001 0.000 0.206 253 K C 2.165 178.724 176.600 -0.069 0.000 1.050 253 K CA 1.036 57.313 56.287 -0.018 0.000 0.935 253 K CB -0.078 32.423 32.500 0.002 0.000 0.715 253 K HN 0.097 nan 8.250 nan 0.000 0.439 254 A N 1.106 123.828 122.820 -0.165 0.000 1.898 254 A HA -0.131 4.189 4.320 -0.001 0.000 0.216 254 A C 2.266 179.569 177.584 -0.468 0.000 1.181 254 A CA 1.664 53.436 52.037 -0.442 0.000 0.620 254 A CB -0.552 18.046 19.000 -0.669 0.000 0.819 254 A HN 0.148 nan 8.150 nan 0.000 0.442 255 S N -0.650 114.828 115.700 -0.371 0.000 2.365 255 S HA -0.201 4.269 4.470 -0.001 0.000 0.225 255 S C 2.132 176.628 174.600 -0.174 0.000 1.039 255 S CA 1.695 59.697 58.200 -0.330 0.000 1.033 255 S CB -0.301 62.640 63.200 -0.432 0.000 0.887 255 S HN 0.605 nan 8.310 nan 0.000 0.447 256 R N 0.666 121.110 120.500 -0.092 0.000 2.073 256 R HA -0.076 4.263 4.340 -0.001 0.000 0.234 256 R C 1.927 178.215 176.300 -0.021 0.000 1.134 256 R CA 1.594 57.678 56.100 -0.027 0.000 0.952 256 R CB -0.341 29.963 30.300 0.006 0.000 0.850 256 R HN 0.270 nan 8.270 nan 0.000 0.433 257 D N 0.367 120.753 120.400 -0.023 0.000 2.149 257 D HA -0.169 4.471 4.640 -0.001 0.000 0.198 257 D C 1.695 178.028 176.300 0.056 0.000 0.990 257 D CA 1.145 55.179 54.000 0.058 0.000 0.839 257 D CB -0.052 40.864 40.800 0.193 0.000 0.948 257 D HN 0.369 nan 8.370 nan 0.000 0.460 258 I N -1.083 119.453 120.570 -0.056 0.000 2.703 258 I HA -0.044 4.126 4.170 -0.001 0.000 0.259 258 I C 1.918 178.031 176.117 -0.008 0.000 1.151 258 I CA 0.771 62.055 61.300 -0.028 0.000 1.470 258 I CB -0.028 37.896 38.000 -0.125 0.000 1.112 258 I HN -0.166 nan 8.210 nan 0.000 0.437 259 K N 1.284 121.667 120.400 -0.029 0.000 2.211 259 K HA -0.168 4.152 4.320 -0.001 0.000 0.204 259 K C 1.377 177.995 176.600 0.031 0.000 1.047 259 K CA 1.799 58.087 56.287 0.001 0.000 0.935 259 K CB -0.031 32.468 32.500 -0.002 0.000 0.728 259 K HN 0.381 nan 8.250 nan 0.000 0.452 260 N N -0.566 118.155 118.700 0.035 0.000 2.353 260 N HA 0.055 4.794 4.740 -0.001 0.000 0.185 260 N C 0.281 175.827 175.510 0.060 0.000 1.098 260 N CA 0.988 54.065 53.050 0.045 0.000 0.872 260 N CB 1.061 39.573 38.487 0.042 0.000 0.970 260 N HN 0.366 nan 8.380 nan 0.000 0.467 261 G N 0.939 109.784 108.800 0.075 0.000 2.204 261 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.244 261 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.244 261 G C -0.281 174.676 174.900 0.094 0.000 1.062 261 G CA -0.210 44.944 45.100 0.090 0.000 0.798 261 G HN 0.264 nan 8.290 nan 0.000 0.496 262 I N 0.748 121.387 120.570 0.115 0.000 2.404 262 I HA 0.592 4.761 4.170 -0.001 0.000 0.293 262 I C 1.120 177.335 176.117 0.163 0.000 0.992 262 I CA -0.602 60.766 61.300 0.113 0.000 1.149 262 I CB 1.863 39.920 38.000 0.095 0.000 1.315 262 I HN 0.178 nan 8.210 nan 0.000 0.446 263 G N 3.152 111.985 108.800 0.055 0.000 2.507 263 G HA2 0.689 4.649 3.960 -0.001 0.000 0.271 263 G HA3 0.689 4.649 3.960 -0.001 0.000 0.271 263 G C -0.150 174.507 174.900 -0.405 0.000 1.189 263 G CA 0.006 45.042 45.100 -0.107 0.000 0.859 263 G HN 0.924 nan 8.290 nan 0.000 0.542 264 G N -0.574 107.536 108.800 -1.151 0.000 2.341 264 G HA2 0.634 4.593 3.960 -0.001 0.000 0.299 264 G HA3 0.634 4.593 3.960 -0.001 0.000 0.299 264 G C -1.543 172.671 174.900 -1.143 0.000 1.274 264 G CA -0.313 44.178 45.100 -1.015 0.000 0.853 264 G HN 1.454 nan 8.290 nan 0.000 0.493 265 H N -1.901 116.865 119.070 -0.506 0.000 3.046 265 H HA 0.802 5.358 4.556 -0.001 0.000 0.361 265 H C -0.977 174.269 175.328 -0.136 0.000 1.235 265 H CA -1.077 54.731 56.048 -0.401 0.000 1.146 265 H CB 1.468 30.761 29.762 -0.783 0.000 1.859 265 H HN 0.626 nan 8.280 nan 0.000 0.548 266 L N -0.221 121.007 121.223 0.008 0.000 2.341 266 L HA 0.573 4.913 4.340 -0.001 0.000 0.254 266 L C -0.368 176.499 176.870 -0.004 0.000 1.040 266 L CA -1.161 53.696 54.840 0.029 0.000 0.837 266 L CB 2.133 44.219 42.059 0.044 0.000 1.425 266 L HN 0.646 nan 8.230 nan 0.000 0.414 267 E N -0.454 119.764 120.200 0.029 0.000 2.250 267 E HA 0.765 5.115 4.350 -0.001 0.000 0.269 267 E C -0.948 175.677 176.600 0.042 0.000 1.018 267 E CA -0.570 55.846 56.400 0.027 0.000 0.873 267 E CB 2.064 31.789 29.700 0.042 0.000 1.134 267 E HN 0.576 nan 8.360 nan 0.000 0.403 268 T N -0.311 114.273 114.554 0.050 0.000 2.800 268 T HA 0.387 4.736 4.350 -0.001 0.000 0.327 268 T C -1.880 172.854 174.700 0.056 0.000 1.838 268 T CA -0.565 61.572 62.100 0.060 0.000 1.024 268 T CB 1.008 69.938 68.868 0.104 0.000 1.755 268 T HN 0.497 nan 8.240 nan 0.000 0.507 269 A N 2.012 124.847 122.820 0.024 0.000 2.309 269 A HA 0.524 4.844 4.320 -0.001 0.000 0.290 269 A C 0.005 177.572 177.584 -0.029 0.000 1.206 269 A CA -0.203 51.835 52.037 0.001 0.000 0.850 269 A CB 0.143 19.127 19.000 -0.027 0.000 1.118 269 A HN 0.708 nan 8.150 nan 0.000 0.523 270 D N 3.756 124.171 120.400 0.025 0.000 2.479 270 D HA 0.068 4.708 4.640 -0.001 0.000 0.257 270 D C -1.466 174.757 176.300 -0.129 0.000 1.230 270 D CA -1.133 52.878 54.000 0.018 0.000 0.912 270 D CB 0.867 41.752 40.800 0.143 0.000 1.130 270 D HN 0.203 nan 8.370 nan 0.000 0.515 271 P HA -0.058 nan 4.420 nan 0.000 0.228 271 P C 0.836 178.068 177.300 -0.113 0.000 1.151 271 P CA 0.874 63.766 63.100 -0.346 0.000 0.770 271 P CB 0.376 31.656 31.700 -0.700 0.000 0.786 272 T N -3.074 111.471 114.554 -0.015 0.000 3.010 272 T HA 0.001 4.351 4.350 -0.001 0.000 0.252 272 T C 1.409 176.152 174.700 0.073 0.000 1.047 272 T CA 1.248 63.375 62.100 0.045 0.000 1.140 272 T CB -0.379 68.529 68.868 0.067 0.000 0.885 272 T HN 0.151 nan 8.240 nan 0.000 0.464 273 T N -0.402 114.193 114.554 0.068 0.000 2.281 273 T HA 0.548 4.898 4.350 -0.001 0.000 0.180 273 T C 1.345 176.061 174.700 0.027 0.000 0.683 273 T CA 0.633 62.765 62.100 0.052 0.000 1.735 273 T CB 0.419 69.325 68.868 0.063 0.000 3.036 273 T HN 0.302 nan 8.240 nan 0.000 0.399 274 G N -0.055 108.764 108.800 0.031 0.000 3.293 274 G HA2 0.192 4.152 3.960 -0.001 0.000 0.157 274 G HA3 0.192 4.152 3.960 -0.001 0.000 0.157 274 G C -0.519 174.397 174.900 0.026 0.000 1.298 274 G CA -0.358 44.751 45.100 0.014 0.000 0.831 274 G HN 0.596 nan 8.290 nan 0.000 0.902 275 K N 2.440 122.866 120.400 0.044 0.000 2.569 275 K HA 0.255 4.574 4.320 -0.001 0.000 0.280 275 K C 0.628 177.256 176.600 0.046 0.000 0.984 275 K CA 0.742 57.058 56.287 0.048 0.000 1.064 275 K CB 0.169 32.708 32.500 0.066 0.000 0.866 275 K HN 0.278 nan 8.250 nan 0.000 0.492 276 T N -0.454 114.122 114.554 0.036 0.000 2.814 276 T HA 0.368 4.718 4.350 -0.001 0.000 0.297 276 T C 0.207 174.927 174.700 0.034 0.000 0.956 276 T CA -1.005 61.116 62.100 0.035 0.000 1.123 276 T CB 0.361 69.247 68.868 0.029 0.000 0.902 276 T HN 0.415 nan 8.240 nan 0.000 0.528 277 V N 1.175 121.114 119.914 0.042 0.000 2.919 277 V HA 0.830 4.949 4.120 -0.001 0.000 0.316 277 V C -0.798 175.291 176.094 -0.008 0.000 1.077 277 V CA -1.430 60.883 62.300 0.022 0.000 0.977 277 V CB 1.304 33.163 31.823 0.061 0.000 1.039 277 V HN 0.774 nan 8.190 nan 0.000 0.441 278 I N 3.282 123.811 120.570 -0.068 0.000 2.339 278 I HA 0.466 4.635 4.170 -0.001 0.000 0.290 278 I C 0.065 176.067 176.117 -0.192 0.000 0.994 278 I CA -0.672 60.521 61.300 -0.179 0.000 1.191 278 I CB 1.261 39.030 38.000 -0.385 0.000 1.343 278 I HN 0.531 nan 8.210 nan 0.000 0.458 279 L N 5.914 127.041 121.223 -0.159 0.000 2.367 279 L HA 0.338 4.677 4.340 -0.001 0.000 0.275 279 L C -0.854 175.874 176.870 -0.238 0.000 1.129 279 L CA -0.025 54.759 54.840 -0.094 0.000 0.839 279 L CB 0.165 42.224 42.059 -0.000 0.000 1.133 279 L HN 0.377 nan 8.230 nan 0.000 0.453 280 F N 3.194 123.123 119.950 -0.035 0.000 2.427 280 F HA 0.355 4.881 4.527 -0.001 0.000 0.348 280 F C -0.167 175.623 175.800 -0.016 0.000 1.125 280 F CA -0.732 57.238 58.000 -0.050 0.000 0.989 280 F CB 1.046 40.004 39.000 -0.069 0.000 1.165 280 F HN 0.251 nan 8.300 nan 0.000 0.442 281 Y N 0.560 120.913 120.300 0.088 0.000 2.341 281 Y HA 0.801 5.351 4.550 -0.000 0.000 0.338 281 Y C -0.709 175.240 175.900 0.082 0.000 0.965 281 Y CA -1.076 57.032 58.100 0.013 0.000 1.108 281 Y CB 1.167 39.563 38.460 -0.107 0.000 1.180 281 Y HN 0.383 nan 8.280 nan 0.000 0.458 282 E N 4.163 124.494 120.200 0.217 0.000 2.288 282 E HA 0.405 4.754 4.350 -0.001 0.000 0.268 282 E C -2.990 173.730 176.600 0.200 0.000 0.885 282 E CA -2.392 54.112 56.400 0.173 0.000 0.767 282 E CB 2.373 32.167 29.700 0.156 0.000 1.220 282 E HN 0.443 nan 8.360 nan 0.000 0.427 283 P HA 0.117 nan 4.420 nan 0.000 0.276 283 P C -0.371 177.026 177.300 0.161 0.000 1.230 283 P CA -0.365 62.831 63.100 0.160 0.000 0.776 283 P CB 0.612 32.388 31.700 0.126 0.000 0.888 284 V N 4.092 124.118 119.914 0.186 0.000 2.334 284 V HA 0.038 4.158 4.120 -0.001 0.000 0.267 284 V C 1.765 177.929 176.094 0.116 0.000 1.040 284 V CA 0.079 62.480 62.300 0.167 0.000 0.866 284 V CB 0.456 32.404 31.823 0.207 0.000 1.019 284 V HN 0.713 nan 8.190 nan 0.000 0.468 285 E N 3.543 123.796 120.200 0.088 0.000 2.118 285 E HA -0.178 4.172 4.350 -0.001 0.000 0.195 285 E C 1.130 177.755 176.600 0.041 0.000 0.992 285 E CA 1.460 57.900 56.400 0.066 0.000 0.804 285 E CB 0.165 29.898 29.700 0.054 0.000 0.741 285 E HN 0.741 nan 8.360 nan 0.000 0.458 286 T N -2.103 112.463 114.554 0.020 0.000 2.737 286 T HA 0.436 4.785 4.350 -0.001 0.000 0.296 286 T C 0.880 175.506 174.700 -0.123 0.000 0.922 286 T CA 0.247 62.340 62.100 -0.012 0.000 1.079 286 T CB 1.106 69.990 68.868 0.026 0.000 0.892 286 T HN 0.325 nan 8.240 nan 0.000 0.514 287 G N 3.636 112.382 108.800 -0.091 0.000 2.258 287 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.233 287 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.233 287 G C 0.275 175.262 174.900 0.145 0.000 1.006 287 G CA 0.189 45.210 45.100 -0.131 0.000 0.620 287 G HN 1.065 nan 8.290 nan 0.000 0.511 288 D N -0.417 120.060 120.400 0.130 0.000 2.772 288 D HA -0.144 4.495 4.640 -0.001 0.000 0.233 288 D C 0.851 177.366 176.300 0.358 0.000 1.143 288 D CA 1.240 55.360 54.000 0.201 0.000 0.700 288 D CB -1.506 39.383 40.800 0.149 0.000 1.076 288 D HN 0.671 nan 8.370 nan 0.000 0.430 289 F N -0.053 119.923 119.950 0.043 0.000 2.134 289 F HA 0.401 4.927 4.527 -0.001 0.000 0.269 289 F C 1.437 177.259 175.800 0.036 0.000 1.175 289 F CA -0.163 57.854 58.000 0.028 0.000 1.227 289 F CB 0.347 39.368 39.000 0.035 0.000 1.625 289 F HN 0.079 nan 8.300 nan 0.000 0.500 290 A N 0.282 123.228 122.820 0.209 0.000 2.517 290 A HA 0.525 4.844 4.320 -0.001 0.000 0.297 290 A C -2.010 175.613 177.584 0.066 0.000 1.050 290 A CA -0.407 51.700 52.037 0.116 0.000 0.694 290 A CB 0.981 19.985 19.000 0.007 0.000 1.277 290 A HN 0.531 nan 8.150 nan 0.000 0.400 291 F N 3.045 122.978 119.950 -0.030 0.000 2.402 291 F HA 0.600 5.127 4.527 -0.000 0.000 0.355 291 F C -0.736 174.977 175.800 -0.145 0.000 1.123 291 F CA -0.516 57.416 58.000 -0.112 0.000 1.021 291 F CB 1.554 40.553 39.000 -0.000 0.000 1.160 291 F HN 0.313 nan 8.300 nan 0.000 0.451 292 V N 8.245 127.675 119.914 -0.807 0.000 2.304 292 V HA 0.225 4.345 4.120 -0.001 0.000 0.269 292 V C 0.199 175.847 176.094 -0.743 0.000 1.036 292 V CA -0.710 61.165 62.300 -0.708 0.000 0.840 292 V CB 0.967 32.071 31.823 -1.198 0.000 1.036 292 V HN 0.710 nan 8.190 nan 0.000 0.466 293 L N 5.256 126.318 121.223 -0.268 0.000 2.397 293 L HA 0.420 4.760 4.340 -0.001 0.000 0.271 293 L C -0.416 176.383 176.870 -0.117 0.000 1.148 293 L CA -0.127 54.639 54.840 -0.122 0.000 0.825 293 L CB 1.575 43.737 42.059 0.171 0.000 1.117 293 L HN 0.387 nan 8.230 nan 0.000 0.456 294 V N 5.270 125.046 119.914 -0.231 0.000 2.326 294 V HA 0.245 4.365 4.120 -0.001 0.000 0.281 294 V C -0.166 175.835 176.094 -0.154 0.000 1.015 294 V CA -0.620 61.522 62.300 -0.264 0.000 0.823 294 V CB 1.512 32.911 31.823 -0.707 0.000 1.009 294 V HN 0.409 nan 8.190 nan 0.000 0.436 295 V N 7.416 127.287 119.914 -0.071 0.000 2.311 295 V HA 0.322 4.441 4.120 -0.001 0.000 0.275 295 V C -2.301 173.682 176.094 -0.185 0.000 1.022 295 V CA -2.208 59.974 62.300 -0.195 0.000 0.830 295 V CB 1.421 33.109 31.823 -0.225 0.000 1.012 295 V HN 0.670 nan 8.190 nan 0.000 0.452 296 P HA -0.002 nan 4.420 nan 0.000 0.260 296 P C 0.729 177.969 177.300 -0.100 0.000 1.185 296 P CA 0.103 63.166 63.100 -0.062 0.000 0.763 296 P CB 0.684 32.383 31.700 -0.002 0.000 0.776 297 K N 6.032 126.409 120.400 -0.038 0.000 2.059 297 K HA -0.244 4.076 4.320 -0.001 0.000 0.212 297 K C 1.616 178.211 176.600 -0.007 0.000 1.050 297 K CA 2.261 58.536 56.287 -0.020 0.000 0.927 297 K CB -0.506 32.004 32.500 0.016 0.000 0.714 297 K HN 0.575 nan 8.250 nan 0.000 0.447 298 E N -0.034 120.173 120.200 0.012 0.000 2.285 298 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 298 E C 1.318 177.951 176.600 0.054 0.000 0.997 298 E CA 1.056 57.478 56.400 0.037 0.000 0.845 298 E CB -0.163 29.563 29.700 0.043 0.000 0.782 298 E HN 0.547 nan 8.360 nan 0.000 0.491 299 E N 0.465 120.687 120.200 0.037 0.000 2.158 299 E HA -0.058 4.292 4.350 -0.001 0.000 0.191 299 E C 2.122 178.828 176.600 0.178 0.000 0.982 299 E CA 0.458 56.935 56.400 0.129 0.000 0.823 299 E CB -0.129 29.678 29.700 0.178 0.000 0.766 299 E HN 0.216 nan 8.360 nan 0.000 0.468 300 M N 1.004 120.561 119.600 -0.071 0.000 2.255 300 M HA -0.168 4.312 4.480 -0.001 0.000 0.259 300 M C 2.290 178.693 176.300 0.172 0.000 1.071 300 M CA 1.211 56.538 55.300 0.046 0.000 1.074 300 M CB -0.542 32.058 32.600 -0.000 0.000 1.384 300 M HN 0.233 nan 8.290 nan 0.000 0.415 301 L N -0.976 120.322 121.223 0.125 0.000 2.446 301 L HA 0.100 4.439 4.340 -0.001 0.000 0.219 301 L C 2.258 179.199 176.870 0.118 0.000 1.116 301 L CA 0.741 55.648 54.840 0.110 0.000 0.844 301 L CB -0.391 41.716 42.059 0.079 0.000 0.970 301 L HN 0.139 nan 8.230 nan 0.000 0.457 302 A N 0.395 123.307 122.820 0.153 0.000 1.908 302 A HA 0.199 4.518 4.320 -0.001 0.000 0.218 302 A C 1.780 179.427 177.584 0.106 0.000 1.181 302 A CA 1.899 54.017 52.037 0.135 0.000 0.627 302 A CB -0.736 18.369 19.000 0.176 0.000 0.818 302 A HN 0.729 nan 8.150 nan 0.000 0.445 303 G N -2.791 106.079 108.800 0.118 0.000 2.039 303 G HA2 -0.158 3.802 3.960 -0.001 0.000 0.207 303 G HA3 -0.158 3.802 3.960 -0.001 0.000 0.207 303 G C 0.916 175.909 174.900 0.155 0.000 1.133 303 G CA 0.378 45.596 45.100 0.197 0.000 1.296 303 G HN 0.613 nan 8.290 nan 0.000 0.459 304 V N 2.443 122.443 119.914 0.143 0.000 2.282 304 V HA -0.030 4.090 4.120 -0.001 0.000 0.249 304 V C 3.503 179.640 176.094 0.072 0.000 1.057 304 V CA 3.576 65.938 62.300 0.104 0.000 1.032 304 V CB -1.301 30.575 31.823 0.088 0.000 0.645 304 V HN 1.523 nan 8.190 nan 0.000 0.447 305 A N -1.012 121.848 122.820 0.066 0.000 2.042 305 A HA -0.195 4.124 4.320 -0.001 0.000 0.222 305 A C 1.252 178.859 177.584 0.039 0.000 1.167 305 A CA 1.849 53.915 52.037 0.048 0.000 0.649 305 A CB -0.428 18.599 19.000 0.046 0.000 0.809 305 A HN 0.604 nan 8.150 nan 0.000 0.457 306 D N 0.000 120.426 120.400 0.044 0.000 6.856 306 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 306 D CA 0.000 54.018 54.000 0.030 0.000 0.868 306 D CB 0.000 40.813 40.800 0.021 0.000 0.688 306 D HN 0.000 nan 8.370 nan 0.000 0.683