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 2xtz_1_C DATA FIRST_RESID 38 DATA SEQUENCE IRKLLLLGAG ESGKSTIFKQ IKLLFQTXXX XXXXXSYVPV IHANVYQTIK DATA SEQUENCE LLHXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXDIAE DATA SEQUENCE GIETLWKXXX XXXXXXXXXX LQVPDXTKYL MENLKRLSDI NYIPTKEDVL DATA SEQUENCE YARVRTTGVV EIQFSPXXXX XXXXXVYRLF DVGGQRNERR KWIHLFEGVT DATA SEQUENCE AVIFCAAISE YDQTLFEDEQ KNRMMETKEL FDWVLKQPCF EKTSFMLFLN DATA SEQUENCE KFDIFEKKVL DVPLNVCEWF RDYQPVSSGK QEIEHAYEFV KKKFEELYYQ DATA SEQUENCE NTAPDRVDRV FKIYRTTALD QKLVKKTFKL VDETLRRRNL LEA 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 38 I HA 0.000 nan 4.170 nan 0.000 0.288 38 I C 0.000 176.066 176.117 -0.085 0.000 1.063 38 I CA 0.000 61.231 61.300 -0.115 0.000 1.566 38 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 39 R N 4.689 125.104 120.500 -0.142 0.000 2.229 39 R HA 0.383 4.724 4.340 0.001 0.000 0.328 39 R C -0.260 176.110 176.300 0.117 0.000 1.009 39 R CA -0.713 55.367 56.100 -0.033 0.000 0.864 39 R CB 1.690 31.936 30.300 -0.091 0.000 1.085 39 R HN 0.504 nan 8.270 nan 0.000 0.453 40 K N 4.433 124.907 120.400 0.123 0.000 2.312 40 K HA 0.267 4.587 4.320 0.001 0.000 0.287 40 K C -0.662 176.038 176.600 0.167 0.000 1.062 40 K CA -0.256 56.143 56.287 0.187 0.000 0.934 40 K CB 0.527 33.101 32.500 0.124 0.000 1.027 40 K HN 0.446 nan 8.250 nan 0.000 0.478 41 L N 5.220 126.588 121.223 0.243 0.000 2.329 41 L HA 0.464 4.805 4.340 0.001 0.000 0.279 41 L C -0.893 176.093 176.870 0.192 0.000 1.014 41 L CA -1.232 53.701 54.840 0.155 0.000 0.814 41 L CB 1.465 43.614 42.059 0.150 0.000 1.257 41 L HN 0.506 nan 8.230 nan 0.000 0.424 42 L N 3.926 125.168 121.223 0.032 0.000 2.343 42 L HA 0.464 4.805 4.340 0.001 0.000 0.278 42 L C -0.600 176.226 176.870 -0.075 0.000 0.996 42 L CA -0.068 54.773 54.840 0.001 0.000 0.831 42 L CB 1.644 43.658 42.059 -0.076 0.000 1.232 42 L HN 0.436 nan 8.230 nan 0.000 0.413 43 L N 5.873 127.070 121.223 -0.043 0.000 2.315 43 L HA 0.401 4.742 4.340 0.001 0.000 0.283 43 L C -0.585 176.122 176.870 -0.271 0.000 1.089 43 L CA 0.258 55.021 54.840 -0.127 0.000 0.833 43 L CB 0.289 42.319 42.059 -0.047 0.000 1.170 43 L HN 0.464 nan 8.230 nan 0.000 0.442 44 L N 3.172 124.196 121.223 -0.332 0.000 2.354 44 L HA 0.994 5.334 4.340 0.001 0.000 0.264 44 L C 0.201 176.703 176.870 -0.614 0.000 1.008 44 L CA -0.727 53.783 54.840 -0.549 0.000 0.819 44 L CB 2.157 43.969 42.059 -0.413 0.000 1.339 44 L HN 0.679 nan 8.230 nan 0.000 0.420 45 G N 0.338 108.904 108.800 -0.390 0.000 2.347 45 G HA2 0.469 4.430 3.960 0.001 0.000 0.303 45 G HA3 0.469 4.430 3.960 0.001 0.000 0.303 45 G C -1.656 173.329 174.900 0.142 0.000 1.481 45 G CA -0.175 44.659 45.100 -0.442 0.000 0.914 45 G HN 0.788 nan 8.290 nan 0.000 0.638 46 A N -0.416 122.488 122.820 0.141 0.000 2.346 46 A HA 0.769 5.089 4.320 0.001 0.000 0.252 46 A C 1.332 179.003 177.584 0.146 0.000 1.089 46 A CA 0.633 52.789 52.037 0.198 0.000 0.797 46 A CB 0.068 19.188 19.000 0.201 0.000 1.047 46 A HN 2.382 nan 8.150 nan 0.000 0.494 47 G N -0.574 108.305 108.800 0.132 0.000 2.224 47 G HA2 0.337 4.297 3.960 0.001 0.000 0.239 47 G HA3 0.337 4.297 3.960 0.001 0.000 0.239 47 G C 0.269 175.220 174.900 0.086 0.000 1.240 47 G CA 0.870 46.028 45.100 0.095 0.000 0.896 47 G HN 1.042 nan 8.290 nan 0.000 0.496 48 E N -0.125 120.113 120.200 0.062 0.000 3.181 48 E HA -0.284 4.067 4.350 0.001 0.000 0.293 48 E C 1.733 178.375 176.600 0.070 0.000 0.936 48 E CA 0.841 57.275 56.400 0.058 0.000 0.975 48 E CB -1.431 28.307 29.700 0.063 0.000 1.496 48 E HN 0.735 nan 8.360 nan 0.000 0.429 49 S N -1.404 114.334 115.700 0.065 0.000 2.527 49 S HA 0.252 4.722 4.470 0.001 0.000 0.222 49 S C 1.587 176.218 174.600 0.052 0.000 0.985 49 S CA 0.622 58.860 58.200 0.064 0.000 0.921 49 S CB 0.966 64.182 63.200 0.027 0.000 0.772 49 S HN 0.905 nan 8.310 nan 0.000 0.529 50 G N 1.248 110.071 108.800 0.040 0.000 2.175 50 G HA2 -0.200 3.760 3.960 0.001 0.000 0.182 50 G HA3 -0.200 3.760 3.960 0.001 0.000 0.182 50 G C 0.703 175.628 174.900 0.041 0.000 1.003 50 G CA 0.125 45.248 45.100 0.040 0.000 0.666 50 G HN 0.439 nan 8.290 nan 0.000 0.506 51 K N 0.647 121.059 120.400 0.020 0.000 2.032 51 K HA -0.058 4.262 4.320 0.001 0.000 0.209 51 K C 2.512 179.144 176.600 0.053 0.000 1.048 51 K CA 1.787 58.081 56.287 0.012 0.000 0.927 51 K CB -0.255 32.225 32.500 -0.033 0.000 0.712 51 K HN 0.302 nan 8.250 nan 0.000 0.441 52 S N 0.397 116.117 115.700 0.033 0.000 2.428 52 S HA -0.068 4.402 4.470 0.001 0.000 0.230 52 S C 1.950 176.613 174.600 0.105 0.000 1.014 52 S CA 1.318 59.553 58.200 0.057 0.000 0.957 52 S CB -0.168 63.041 63.200 0.015 0.000 0.784 52 S HN 0.344 nan 8.310 nan 0.000 0.499 53 T N 3.023 117.607 114.554 0.051 0.000 2.737 53 T HA 0.001 4.352 4.350 0.001 0.000 0.265 53 T C 1.741 176.453 174.700 0.020 0.000 1.038 53 T CA 0.859 62.964 62.100 0.008 0.000 1.144 53 T CB -0.274 68.573 68.868 -0.036 0.000 0.866 53 T HN 0.217 nan 8.240 nan 0.000 0.434 54 I N 0.880 121.487 120.570 0.060 0.000 2.118 54 I HA -0.143 4.028 4.170 0.001 0.000 0.241 54 I C 2.157 178.297 176.117 0.039 0.000 1.070 54 I CA 1.417 62.759 61.300 0.071 0.000 1.327 54 I CB -1.279 36.811 38.000 0.150 0.000 1.034 54 I HN 0.177 nan 8.210 nan 0.000 0.405 55 F N 1.917 121.827 119.950 -0.066 0.000 2.091 55 F HA -0.287 4.241 4.527 0.001 0.000 0.299 55 F C 2.553 178.287 175.800 -0.111 0.000 1.103 55 F CA 1.973 59.919 58.000 -0.091 0.000 1.228 55 F CB -0.219 38.753 39.000 -0.048 0.000 0.984 55 F HN -0.005 nan 8.300 nan 0.000 0.477 56 K N -0.505 119.960 120.400 0.107 0.000 2.147 56 K HA -0.193 4.127 4.320 0.001 0.000 0.205 56 K C 2.103 178.619 176.600 -0.141 0.000 1.049 56 K CA 1.324 57.605 56.287 -0.011 0.000 0.936 56 K CB -0.184 32.308 32.500 -0.013 0.000 0.722 56 K HN 0.337 nan 8.250 nan 0.000 0.446 57 Q N 0.355 120.067 119.800 -0.147 0.000 2.079 57 Q HA -0.087 4.254 4.340 0.001 0.000 0.200 57 Q C 2.110 177.958 176.000 -0.253 0.000 0.974 57 Q CA 1.014 56.709 55.803 -0.179 0.000 0.840 57 Q CB -0.046 28.609 28.738 -0.138 0.000 0.898 57 Q HN 0.323 nan 8.270 nan 0.000 0.430 58 I N 1.066 121.421 120.570 -0.358 0.000 2.394 58 I HA -0.216 3.955 4.170 0.001 0.000 0.251 58 I C 2.314 178.148 176.117 -0.471 0.000 1.136 58 I CA 1.078 62.063 61.300 -0.524 0.000 1.425 58 I CB -0.941 36.488 38.000 -0.952 0.000 1.079 58 I HN 0.235 nan 8.210 nan 0.000 0.425 59 K N 1.566 121.697 120.400 -0.448 0.000 2.026 59 K HA -0.189 4.131 4.320 0.001 0.000 0.208 59 K C 2.135 178.609 176.600 -0.209 0.000 1.048 59 K CA 1.699 57.791 56.287 -0.326 0.000 0.929 59 K CB -0.074 32.279 32.500 -0.246 0.000 0.713 59 K HN 0.357 nan 8.250 nan 0.000 0.439 60 L N -1.217 119.884 121.223 -0.202 0.000 2.446 60 L HA 0.138 4.478 4.340 0.001 0.000 0.219 60 L C 1.623 178.354 176.870 -0.232 0.000 1.116 60 L CA 0.989 55.722 54.840 -0.178 0.000 0.844 60 L CB -0.141 41.825 42.059 -0.155 0.000 0.970 60 L HN 0.004 nan 8.230 nan 0.000 0.457 61 L N -1.754 119.281 121.223 -0.313 0.000 2.529 61 L HA 0.230 4.571 4.340 0.001 0.000 0.223 61 L C 0.807 177.161 176.870 -0.860 0.000 1.113 61 L CA 0.503 55.020 54.840 -0.539 0.000 0.861 61 L CB 0.150 41.866 42.059 -0.572 0.000 1.012 61 L HN 0.224 nan 8.230 nan 0.000 0.461 62 F N -2.115 117.677 119.950 -0.263 0.000 2.899 62 F HA 0.273 4.801 4.527 0.001 0.000 0.337 62 F C 0.913 176.638 175.800 -0.125 0.000 1.129 62 F CA -0.269 57.616 58.000 -0.192 0.000 1.128 62 F CB 0.411 39.234 39.000 -0.294 0.000 1.154 62 F HN -0.092 nan 8.300 nan 0.000 0.531 63 Q N -0.462 119.319 119.800 -0.032 0.000 2.922 63 Q HA 0.529 4.869 4.340 0.001 0.000 0.347 63 Q C -0.563 175.408 176.000 -0.049 0.000 0.889 63 Q CA -0.055 55.736 55.803 -0.021 0.000 0.771 63 Q CB 1.654 30.375 28.738 -0.028 0.000 2.894 63 Q HN 0.122 nan 8.270 nan 0.000 0.301 74 Y N 2.618 122.925 120.300 0.013 0.000 2.468 74 Y HA 0.368 4.919 4.550 0.001 0.000 0.268 74 Y C 1.965 177.916 175.900 0.085 0.000 1.177 74 Y CA 0.465 58.592 58.100 0.045 0.000 1.265 74 Y CB 0.523 39.012 38.460 0.047 0.000 1.103 74 Y HN 0.210 nan 8.280 nan 0.000 0.522 75 V N 1.061 121.089 119.914 0.190 0.000 2.282 75 V HA -0.272 3.849 4.120 0.001 0.000 0.249 75 V C -0.396 175.842 176.094 0.240 0.000 1.057 75 V CA 1.992 64.428 62.300 0.227 0.000 1.032 75 V CB -1.672 30.232 31.823 0.134 0.000 0.645 75 V HN 0.300 nan 8.190 nan 0.000 0.447 76 P HA -0.083 nan 4.420 nan 0.000 0.216 76 P C 1.943 179.350 177.300 0.178 0.000 1.153 76 P CA 1.207 64.385 63.100 0.129 0.000 0.848 76 P CB -0.146 31.591 31.700 0.062 0.000 0.787 77 V N -0.237 119.766 119.914 0.149 0.000 2.332 77 V HA -0.251 3.870 4.120 0.001 0.000 0.248 77 V C 2.371 178.572 176.094 0.178 0.000 1.055 77 V CA 1.674 64.064 62.300 0.150 0.000 1.038 77 V CB -1.173 30.736 31.823 0.142 0.000 0.651 77 V HN 0.057 nan 8.190 nan 0.000 0.450 78 I N -0.641 120.060 120.570 0.218 0.000 2.142 78 I HA -0.256 3.915 4.170 0.001 0.000 0.240 78 I C 2.540 178.702 176.117 0.075 0.000 1.078 78 I CA 1.878 63.282 61.300 0.173 0.000 1.343 78 I CB -0.599 37.545 38.000 0.240 0.000 1.046 78 I HN 0.317 nan 8.210 nan 0.000 0.405 79 H N 0.664 119.755 119.070 0.036 0.000 2.319 79 H HA -0.122 4.434 4.556 0.001 0.000 0.299 79 H C 2.307 177.611 175.328 -0.040 0.000 1.092 79 H CA 1.759 57.754 56.048 -0.090 0.000 1.302 79 H CB -0.312 29.465 29.762 0.026 0.000 1.373 79 H HN 0.342 nan 8.280 nan 0.000 0.497 80 A N 0.597 123.592 122.820 0.292 0.000 1.908 80 A HA -0.270 4.050 4.320 0.001 0.000 0.218 80 A C 2.081 179.770 177.584 0.176 0.000 1.181 80 A CA 2.089 54.307 52.037 0.302 0.000 0.627 80 A CB -0.762 18.363 19.000 0.209 0.000 0.818 80 A HN 0.601 nan 8.150 nan 0.000 0.445 81 N N -0.400 118.360 118.700 0.101 0.000 2.166 81 N HA -0.115 4.625 4.740 0.001 0.000 0.186 81 N C 1.568 177.074 175.510 -0.007 0.000 1.019 81 N CA 1.301 54.384 53.050 0.055 0.000 0.856 81 N CB -0.227 38.294 38.487 0.057 0.000 0.993 81 N HN 0.299 nan 8.380 nan 0.000 0.426 82 V N 0.571 120.417 119.914 -0.113 0.000 2.237 82 V HA -0.252 3.868 4.120 0.001 0.000 0.245 82 V C 1.599 177.602 176.094 -0.152 0.000 1.046 82 V CA 1.623 63.785 62.300 -0.230 0.000 1.007 82 V CB -0.854 30.692 31.823 -0.461 0.000 0.638 82 V HN 0.281 nan 8.190 nan 0.000 0.445 83 Y N 0.291 120.594 120.300 0.005 0.000 2.151 83 Y HA -0.237 4.314 4.550 0.001 0.000 0.284 83 Y C 2.769 178.682 175.900 0.022 0.000 1.166 83 Y CA 1.512 59.625 58.100 0.021 0.000 1.163 83 Y CB -0.636 37.849 38.460 0.043 0.000 0.974 83 Y HN 0.227 nan 8.280 nan 0.000 0.511 84 Q N -0.604 119.302 119.800 0.177 0.000 2.172 84 Q HA -0.094 4.246 4.340 0.001 0.000 0.200 84 Q C 2.236 178.280 176.000 0.073 0.000 0.964 84 Q CA 1.573 57.446 55.803 0.117 0.000 0.855 84 Q CB -0.750 28.052 28.738 0.106 0.000 0.918 84 Q HN 0.481 nan 8.270 nan 0.000 0.444 85 T N 1.862 116.446 114.554 0.049 0.000 2.652 85 T HA -0.155 4.196 4.350 0.001 0.000 0.267 85 T C 2.031 176.748 174.700 0.028 0.000 1.039 85 T CA 1.739 63.858 62.100 0.033 0.000 1.153 85 T CB -0.314 68.557 68.868 0.005 0.000 0.863 85 T HN 0.300 nan 8.240 nan 0.000 0.428 86 I N 0.579 121.167 120.570 0.030 0.000 2.286 86 I HA -0.014 4.156 4.170 0.001 0.000 0.245 86 I C 2.477 178.581 176.117 -0.023 0.000 1.104 86 I CA 1.147 62.464 61.300 0.027 0.000 1.397 86 I CB -0.501 37.529 38.000 0.049 0.000 1.072 86 I HN 0.015 nan 8.210 nan 0.000 0.417 87 K N 1.388 121.795 120.400 0.011 0.000 2.152 87 K HA -0.137 4.183 4.320 0.001 0.000 0.206 87 K C 2.106 178.638 176.600 -0.114 0.000 1.048 87 K CA 1.505 57.792 56.287 -0.000 0.000 0.933 87 K CB -0.156 32.386 32.500 0.069 0.000 0.721 87 K HN 0.353 nan 8.250 nan 0.000 0.447 88 L N 0.848 122.010 121.223 -0.102 0.000 2.240 88 L HA -0.014 4.326 4.340 0.001 0.000 0.211 88 L C 0.699 177.353 176.870 -0.361 0.000 1.106 88 L CA 0.207 54.968 54.840 -0.132 0.000 0.793 88 L CB -0.038 42.020 42.059 -0.001 0.000 0.927 88 L HN 0.064 nan 8.230 nan 0.000 0.446 89 L N -0.219 120.808 121.223 -0.325 0.000 2.410 89 L HA 0.133 4.473 4.340 0.001 0.000 0.273 89 L C -0.405 176.179 176.870 -0.477 0.000 1.144 89 L CA 0.268 54.947 54.840 -0.268 0.000 0.863 89 L CB 0.232 42.241 42.059 -0.084 0.000 1.140 89 L HN 0.164 nan 8.230 nan 0.000 0.463 135 I N -0.294 120.307 120.570 0.052 0.000 3.969 135 I HA -0.377 3.793 4.170 0.001 0.000 0.133 135 I C 1.941 178.082 176.117 0.040 0.000 0.412 135 I CA 1.537 62.882 61.300 0.076 0.000 1.227 135 I CB -1.584 36.508 38.000 0.154 0.000 1.082 135 I HN 0.322 nan 8.210 nan 0.000 0.204 136 A N 0.164 122.982 122.820 -0.003 0.000 1.902 136 A HA -0.196 4.125 4.320 0.001 0.000 0.217 136 A C 2.072 179.625 177.584 -0.052 0.000 1.181 136 A CA 2.130 54.129 52.037 -0.064 0.000 0.623 136 A CB -0.497 18.437 19.000 -0.111 0.000 0.818 136 A HN 0.662 nan 8.150 nan 0.000 0.443 137 E N -0.754 119.428 120.200 -0.029 0.000 2.338 137 E HA -0.085 4.265 4.350 0.001 0.000 0.197 137 E C 1.918 178.520 176.600 0.002 0.000 1.007 137 E CA 0.514 56.903 56.400 -0.019 0.000 0.849 137 E CB -0.222 29.470 29.700 -0.013 0.000 0.774 137 E HN 0.645 nan 8.360 nan 0.000 0.506 138 G N 0.699 109.507 108.800 0.013 0.000 2.448 138 G HA2 -0.144 3.816 3.960 0.001 0.000 0.218 138 G HA3 -0.144 3.816 3.960 0.001 0.000 0.218 138 G C 1.502 176.422 174.900 0.034 0.000 1.135 138 G CA 0.184 45.301 45.100 0.028 0.000 0.784 138 G HN 0.119 nan 8.290 nan 0.000 0.543 139 I N -0.401 120.179 120.570 0.017 0.000 2.927 139 I HA 0.097 4.268 4.170 0.001 0.000 0.268 139 I C 2.414 178.545 176.117 0.022 0.000 1.153 139 I CA 0.505 61.815 61.300 0.017 0.000 1.459 139 I CB 0.057 38.039 38.000 -0.030 0.000 1.149 139 I HN 0.170 nan 8.210 nan 0.000 0.443 140 E N 1.085 121.275 120.200 -0.016 0.000 2.051 140 E HA -0.234 4.116 4.350 0.001 0.000 0.192 140 E C 1.805 178.452 176.600 0.078 0.000 0.991 140 E CA 2.138 58.526 56.400 -0.019 0.000 0.799 140 E CB 0.101 29.763 29.700 -0.063 0.000 0.748 140 E HN 0.496 nan 8.360 nan 0.000 0.449 141 T N -0.631 113.961 114.554 0.062 0.000 3.129 141 T HA 0.005 4.355 4.350 0.001 0.000 0.251 141 T C 1.541 176.292 174.700 0.084 0.000 1.117 141 T CA 0.124 62.269 62.100 0.075 0.000 1.034 141 T CB 0.137 69.030 68.868 0.042 0.000 0.968 141 T HN 0.088 nan 8.240 nan 0.000 0.526 142 L N -0.616 120.664 121.223 0.096 0.000 2.478 142 L HA 0.388 4.729 4.340 0.001 0.000 0.223 142 L C 1.332 178.288 176.870 0.143 0.000 1.140 142 L CA 0.389 55.286 54.840 0.095 0.000 0.842 142 L CB -0.689 41.420 42.059 0.083 0.000 0.953 142 L HN 0.437 nan 8.230 nan 0.000 0.452 143 W N 1.265 122.547 121.300 -0.030 0.000 3.391 143 W HA 0.175 4.836 4.660 0.001 0.000 0.275 143 W C 0.957 177.460 176.519 -0.026 0.000 1.318 143 W CA -0.126 57.198 57.345 -0.034 0.000 1.665 143 W CB -0.088 29.343 29.460 -0.048 0.000 1.078 143 W HN 0.029 nan 8.180 nan 0.000 0.732 159 Q N 1.823 121.671 119.800 0.079 0.000 2.241 159 Q HA 0.374 4.714 4.340 0.001 0.000 0.296 159 Q C -0.753 175.306 176.000 0.099 0.000 0.889 159 Q CA -0.006 55.861 55.803 0.107 0.000 1.089 159 Q CB 0.800 29.629 28.738 0.151 0.000 1.195 159 Q HN 0.353 nan 8.270 nan 0.000 0.451 160 V N -0.210 119.750 119.914 0.078 0.000 2.470 160 V HA 0.324 4.445 4.120 0.001 0.000 0.276 160 V C -2.021 174.119 176.094 0.077 0.000 1.040 160 V CA -1.678 60.665 62.300 0.072 0.000 1.008 160 V CB -0.412 31.448 31.823 0.061 0.000 0.990 160 V HN 0.057 nan 8.190 nan 0.000 0.477 161 P HA 0.180 nan 4.420 nan 0.000 0.271 161 P C -0.306 177.048 177.300 0.091 0.000 1.238 161 P CA 0.020 63.170 63.100 0.084 0.000 0.794 161 P CB 0.443 32.191 31.700 0.081 0.000 0.959 165 K N 0.393 120.810 120.400 0.030 0.000 2.585 165 K HA 0.054 4.375 4.320 0.001 0.000 0.194 165 K C 1.379 177.911 176.600 -0.113 0.000 1.037 165 K CA 1.188 57.474 56.287 -0.001 0.000 0.964 165 K CB -0.176 32.397 32.500 0.122 0.000 0.787 165 K HN 0.617 nan 8.250 nan 0.000 0.488 166 Y N 0.187 120.316 120.300 -0.284 0.000 2.353 166 Y HA 0.048 4.598 4.550 0.001 0.000 0.294 166 Y C 1.691 177.349 175.900 -0.403 0.000 1.135 166 Y CA 0.575 58.438 58.100 -0.394 0.000 1.176 166 Y CB 0.092 38.133 38.460 -0.698 0.000 1.124 166 Y HN -0.152 nan 8.280 nan 0.000 0.537 167 L N -0.136 120.896 121.223 -0.318 0.000 2.179 167 L HA -0.114 4.227 4.340 0.001 0.000 0.208 167 L C 1.546 178.128 176.870 -0.480 0.000 1.096 167 L CA 0.596 55.210 54.840 -0.377 0.000 0.779 167 L CB -0.318 41.614 42.059 -0.212 0.000 0.922 167 L HN 0.237 nan 8.230 nan 0.000 0.443 168 M N -0.499 118.763 119.600 -0.564 0.000 2.639 168 M HA 0.022 4.503 4.480 0.001 0.000 0.220 168 M C 0.889 176.602 176.300 -0.978 0.000 1.155 168 M CA 0.961 55.739 55.300 -0.869 0.000 1.003 168 M CB -0.585 31.205 32.600 -1.351 0.000 1.725 168 M HN 0.318 nan 8.290 nan 0.000 0.489 169 E N -0.500 119.288 120.200 -0.686 0.000 2.441 169 E HA 0.139 4.490 4.350 0.001 0.000 0.207 169 E C 0.795 177.127 176.600 -0.447 0.000 0.803 169 E CA -0.045 56.035 56.400 -0.533 0.000 1.240 169 E CB 0.545 29.973 29.700 -0.453 0.000 1.233 169 E HN 0.510 nan 8.360 nan 0.000 0.590 170 N N 1.820 120.200 118.700 -0.534 0.000 2.413 170 N HA 0.013 4.754 4.740 0.001 0.000 0.207 170 N C 1.139 176.389 175.510 -0.434 0.000 1.206 170 N CA -0.015 52.738 53.050 -0.495 0.000 0.832 170 N CB 0.427 38.513 38.487 -0.668 0.000 1.037 170 N HN 0.049 nan 8.380 nan 0.000 0.467 171 L N 1.549 122.535 121.223 -0.394 0.000 1.990 171 L HA -0.226 4.114 4.340 0.001 0.000 0.213 171 L C 2.495 179.183 176.870 -0.303 0.000 1.072 171 L CA 1.741 56.369 54.840 -0.353 0.000 0.755 171 L CB -1.365 40.520 42.059 -0.289 0.000 0.889 171 L HN 0.264 nan 8.230 nan 0.000 0.432 172 K N 0.253 120.509 120.400 -0.241 0.000 2.020 172 K HA -0.246 4.075 4.320 0.001 0.000 0.212 172 K C 2.339 178.820 176.600 -0.198 0.000 1.050 172 K CA 1.860 58.039 56.287 -0.180 0.000 0.929 172 K CB -0.161 32.256 32.500 -0.138 0.000 0.714 172 K HN 0.095 nan 8.250 nan 0.000 0.443 173 R N 0.018 120.379 120.500 -0.231 0.000 2.120 173 R HA -0.102 4.239 4.340 0.001 0.000 0.234 173 R C 2.003 178.054 176.300 -0.414 0.000 1.123 173 R CA 1.078 57.052 56.100 -0.210 0.000 0.975 173 R CB -0.018 30.182 30.300 -0.167 0.000 0.866 173 R HN 0.181 nan 8.270 nan 0.000 0.446 174 L N -0.402 120.419 121.223 -0.670 0.000 2.375 174 L HA 0.076 4.417 4.340 0.001 0.000 0.215 174 L C 2.140 178.630 176.870 -0.632 0.000 1.108 174 L CA 1.226 55.318 54.840 -1.246 0.000 0.830 174 L CB -0.304 41.175 42.059 -0.966 0.000 0.959 174 L HN 0.040 nan 8.230 nan 0.000 0.457 175 S N -1.415 114.092 115.700 -0.322 0.000 2.489 175 S HA -0.029 4.442 4.470 0.001 0.000 0.228 175 S C 0.781 175.386 174.600 0.007 0.000 0.995 175 S CA -0.144 58.001 58.200 -0.093 0.000 0.934 175 S CB -0.296 62.842 63.200 -0.103 0.000 0.771 175 S HN 0.341 nan 8.310 nan 0.000 0.522 176 D N 0.960 121.358 120.400 -0.002 0.000 2.449 176 D HA -0.017 4.624 4.640 0.001 0.000 0.236 176 D C 1.091 177.461 176.300 0.116 0.000 1.149 176 D CA 0.097 54.134 54.000 0.062 0.000 0.878 176 D CB 0.764 41.612 40.800 0.079 0.000 1.198 176 D HN 0.159 nan 8.370 nan 0.000 0.446 177 I N 2.576 123.194 120.570 0.080 0.000 2.493 177 I HA -0.169 4.001 4.170 0.001 0.000 0.254 177 I C 1.523 177.687 176.117 0.080 0.000 1.160 177 I CA 1.045 62.387 61.300 0.071 0.000 1.445 177 I CB -0.036 37.990 38.000 0.042 0.000 1.086 177 I HN 0.286 nan 8.210 nan 0.000 0.433 178 N N -0.530 118.223 118.700 0.088 0.000 2.238 178 N HA -0.047 4.694 4.740 0.001 0.000 0.222 178 N C -0.465 175.107 175.510 0.103 0.000 1.133 178 N CA -0.247 52.846 53.050 0.073 0.000 0.854 178 N CB 0.137 38.652 38.487 0.046 0.000 1.041 178 N HN 0.249 nan 8.380 nan 0.000 0.510 179 Y N 1.743 122.060 120.300 0.029 0.000 2.729 179 Y HA 0.117 4.668 4.550 0.001 0.000 0.331 179 Y C -0.261 175.664 175.900 0.043 0.000 1.208 179 Y CA 0.297 58.419 58.100 0.037 0.000 1.521 179 Y CB 0.001 38.497 38.460 0.060 0.000 1.233 179 Y HN -0.022 nan 8.280 nan 0.000 0.539 180 I N 9.904 130.222 120.570 -0.420 0.000 2.411 180 I HA 0.297 4.468 4.170 0.001 0.000 0.284 180 I C -2.182 173.587 176.117 -0.581 0.000 1.012 180 I CA -2.211 58.804 61.300 -0.476 0.000 1.119 180 I CB 1.513 39.401 38.000 -0.186 0.000 1.261 180 I HN 0.566 nan 8.210 nan 0.000 0.448 181 P HA 0.066 nan 4.420 nan 0.000 0.265 181 P C 0.029 177.261 177.300 -0.113 0.000 1.193 181 P CA -0.129 62.756 63.100 -0.358 0.000 0.765 181 P CB 0.381 31.981 31.700 -0.167 0.000 0.823 182 T N -0.576 113.982 114.554 0.006 0.000 2.788 182 T HA 0.203 4.554 4.350 0.001 0.000 0.287 182 T C 1.208 175.899 174.700 -0.015 0.000 1.007 182 T CA -0.513 61.593 62.100 0.011 0.000 1.005 182 T CB 0.690 69.596 68.868 0.062 0.000 1.012 182 T HN 0.215 nan 8.240 nan 0.000 0.530 183 K N 0.116 120.495 120.400 -0.036 0.000 2.074 183 K HA -0.192 4.128 4.320 0.001 0.000 0.209 183 K C 2.327 178.889 176.600 -0.063 0.000 1.048 183 K CA 1.940 58.184 56.287 -0.072 0.000 0.926 183 K CB -0.190 32.266 32.500 -0.074 0.000 0.713 183 K HN 0.833 nan 8.250 nan 0.000 0.444 184 E N 0.884 121.083 120.200 -0.002 0.000 2.077 184 E HA -0.214 4.136 4.350 0.001 0.000 0.193 184 E C 1.298 177.948 176.600 0.082 0.000 0.989 184 E CA 1.468 57.886 56.400 0.029 0.000 0.800 184 E CB 0.150 29.915 29.700 0.108 0.000 0.746 184 E HN 0.244 nan 8.360 nan 0.000 0.452 185 D N 0.105 120.583 120.400 0.130 0.000 2.097 185 D HA -0.144 4.497 4.640 0.001 0.000 0.197 185 D C 2.144 178.488 176.300 0.074 0.000 0.984 185 D CA 1.156 55.268 54.000 0.187 0.000 0.826 185 D CB -0.295 40.649 40.800 0.240 0.000 0.973 185 D HN 0.143 nan 8.370 nan 0.000 0.460 186 V N 1.619 121.483 119.914 -0.085 0.000 2.287 186 V HA -0.250 3.871 4.120 0.001 0.000 0.248 186 V C 2.735 178.696 176.094 -0.222 0.000 1.053 186 V CA 1.339 63.442 62.300 -0.327 0.000 1.027 186 V CB -0.735 30.760 31.823 -0.547 0.000 0.646 186 V HN 0.167 nan 8.190 nan 0.000 0.447 187 L N -1.786 119.333 121.223 -0.172 0.000 2.131 187 L HA -0.198 4.142 4.340 0.001 0.000 0.210 187 L C 2.483 179.247 176.870 -0.178 0.000 1.092 187 L CA 1.722 56.451 54.840 -0.184 0.000 0.759 187 L CB -0.645 41.271 42.059 -0.238 0.000 0.903 187 L HN 0.295 nan 8.230 nan 0.000 0.435 188 Y N 0.238 120.454 120.300 -0.140 0.000 2.395 188 Y HA 0.152 4.702 4.550 0.001 0.000 0.293 188 Y C 1.784 177.664 175.900 -0.033 0.000 1.123 188 Y CA -0.057 57.967 58.100 -0.128 0.000 1.227 188 Y CB -0.296 38.019 38.460 -0.242 0.000 1.012 188 Y HN 0.040 nan 8.280 nan 0.000 0.552 189 A N 1.439 124.351 122.820 0.153 0.000 2.540 189 A HA 0.137 4.457 4.320 0.001 0.000 0.239 189 A C 0.435 178.101 177.584 0.137 0.000 1.061 189 A CA -0.114 52.022 52.037 0.165 0.000 0.758 189 A CB -0.120 19.013 19.000 0.222 0.000 0.991 189 A HN 0.388 nan 8.150 nan 0.000 0.502 190 R N 2.534 123.108 120.500 0.122 0.000 2.320 190 R HA 0.549 4.890 4.340 0.001 0.000 0.319 190 R C -1.850 174.491 176.300 0.069 0.000 0.969 190 R CA -0.240 55.911 56.100 0.085 0.000 0.857 190 R CB 1.185 31.529 30.300 0.073 0.000 1.160 190 R HN 0.572 nan 8.270 nan 0.000 0.491 191 V N 5.701 125.650 119.914 0.059 0.000 2.623 191 V HA 0.434 4.555 4.120 0.001 0.000 0.304 191 V C -0.544 175.554 176.094 0.006 0.000 1.054 191 V CA -0.945 61.373 62.300 0.031 0.000 0.882 191 V CB 1.913 33.760 31.823 0.040 0.000 1.002 191 V HN 0.820 nan 8.190 nan 0.000 0.424 192 R N 3.677 124.162 120.500 -0.024 0.000 2.484 192 R HA 0.269 4.610 4.340 0.001 0.000 0.293 192 R C -0.002 176.290 176.300 -0.014 0.000 1.023 192 R CA 0.055 56.135 56.100 -0.034 0.000 1.037 192 R CB 0.395 30.646 30.300 -0.082 0.000 0.951 192 R HN 0.731 nan 8.270 nan 0.000 0.418 193 T N 1.979 116.532 114.554 -0.002 0.000 2.814 193 T HA 0.077 4.428 4.350 0.001 0.000 0.297 193 T C 1.268 175.980 174.700 0.019 0.000 0.956 193 T CA -0.198 61.902 62.100 -0.000 0.000 1.123 193 T CB 1.114 69.976 68.868 -0.009 0.000 0.902 193 T HN 0.722 nan 8.240 nan 0.000 0.528 194 T N -0.281 114.282 114.554 0.015 0.000 3.040 194 T HA 0.444 4.794 4.350 0.001 0.000 0.266 194 T C 0.836 175.559 174.700 0.039 0.000 1.005 194 T CA -0.197 61.919 62.100 0.027 0.000 0.906 194 T CB 0.486 69.363 68.868 0.015 0.000 1.082 194 T HN 0.670 nan 8.240 nan 0.000 0.531 195 G N 0.527 109.347 108.800 0.035 0.000 2.818 195 G HA2 0.596 4.556 3.960 0.001 0.000 0.286 195 G HA3 0.596 4.556 3.960 0.001 0.000 0.286 195 G C -1.573 173.361 174.900 0.058 0.000 1.364 195 G CA -0.718 44.412 45.100 0.050 0.000 0.938 195 G HN 0.194 nan 8.290 nan 0.000 0.490 196 V N 0.339 120.307 119.914 0.090 0.000 2.407 196 V HA 0.499 4.619 4.120 0.001 0.000 0.278 196 V C -0.133 175.993 176.094 0.054 0.000 1.037 196 V CA -0.461 61.904 62.300 0.109 0.000 0.900 196 V CB 1.040 32.992 31.823 0.215 0.000 0.983 196 V HN 0.469 nan 8.190 nan 0.000 0.459 197 V N 5.389 125.282 119.914 -0.036 0.000 2.628 197 V HA 0.574 4.695 4.120 0.001 0.000 0.306 197 V C -0.139 175.895 176.094 -0.101 0.000 1.045 197 V CA -0.661 61.584 62.300 -0.093 0.000 0.905 197 V CB 1.988 33.679 31.823 -0.221 0.000 0.997 197 V HN 1.032 nan 8.190 nan 0.000 0.436 198 E N 4.374 124.535 120.200 -0.065 0.000 2.312 198 E HA 0.796 5.146 4.350 0.001 0.000 0.267 198 E C -1.306 175.342 176.600 0.081 0.000 0.894 198 E CA -0.833 55.464 56.400 -0.172 0.000 0.773 198 E CB 3.348 32.661 29.700 -0.645 0.000 1.241 198 E HN 0.572 nan 8.360 nan 0.000 0.432 199 I N 0.965 121.573 120.570 0.063 0.000 2.619 199 I HA 0.242 4.412 4.170 0.001 0.000 0.292 199 I C -1.428 174.726 176.117 0.061 0.000 1.100 199 I CA -0.644 60.672 61.300 0.026 0.000 1.043 199 I CB 2.255 40.164 38.000 -0.151 0.000 1.239 199 I HN 0.678 nan 8.210 nan 0.000 0.420 200 Q N 6.479 126.319 119.800 0.065 0.000 2.245 200 Q HA 0.694 5.035 4.340 0.001 0.000 0.256 200 Q C -1.595 174.508 176.000 0.172 0.000 0.942 200 Q CA -0.508 55.330 55.803 0.059 0.000 0.896 200 Q CB 1.774 30.509 28.738 -0.005 0.000 1.272 200 Q HN 0.548 nan 8.270 nan 0.000 0.442 201 F N -1.073 118.854 119.950 -0.038 0.000 2.858 201 F HA 0.753 5.281 4.527 0.001 0.000 0.319 201 F C -1.501 174.290 175.800 -0.015 0.000 1.166 201 F CA -0.902 57.078 58.000 -0.034 0.000 0.899 201 F CB 1.156 40.102 39.000 -0.090 0.000 1.332 201 F HN 0.438 nan 8.300 nan 0.000 0.461 202 S N 0.559 116.342 115.700 0.139 0.000 2.570 202 S HA 0.859 5.330 4.470 0.001 0.000 0.270 202 S C -3.087 171.656 174.600 0.237 0.000 1.149 202 S CA -0.988 57.238 58.200 0.044 0.000 0.837 202 S CB 2.092 65.281 63.200 -0.018 0.000 1.124 202 S HN 0.642 nan 8.310 nan 0.000 0.465 214 Y N 2.652 122.573 120.300 -0.631 0.000 2.387 214 Y HA 0.708 5.258 4.550 0.001 0.000 0.336 214 Y C 0.504 176.115 175.900 -0.482 0.000 1.067 214 Y CA -0.705 57.035 58.100 -0.599 0.000 1.114 214 Y CB 1.914 39.887 38.460 -0.811 0.000 1.208 214 Y HN 0.534 nan 8.280 nan 0.000 0.458 215 R N 3.169 123.674 120.500 0.007 0.000 2.275 215 R HA 0.460 4.800 4.340 0.001 0.000 0.326 215 R C -1.740 174.675 176.300 0.192 0.000 0.973 215 R CA -0.839 55.294 56.100 0.055 0.000 0.854 215 R CB 0.458 30.822 30.300 0.107 0.000 1.156 215 R HN 0.630 nan 8.270 nan 0.000 0.487 216 L N 5.149 126.477 121.223 0.174 0.000 2.282 216 L HA 0.499 4.839 4.340 0.001 0.000 0.288 216 L C -1.537 175.471 176.870 0.231 0.000 1.033 216 L CA -0.021 54.991 54.840 0.287 0.000 0.807 216 L CB 0.804 43.052 42.059 0.315 0.000 1.209 216 L HN 0.412 nan 8.230 nan 0.000 0.423 217 F N 3.210 123.288 119.950 0.214 0.000 2.436 217 F HA 0.416 4.944 4.527 0.001 0.000 0.340 217 F C 0.152 175.983 175.800 0.051 0.000 1.113 217 F CA -0.499 57.585 58.000 0.141 0.000 1.022 217 F CB 1.419 40.447 39.000 0.046 0.000 1.128 217 F HN 0.465 nan 8.300 nan 0.000 0.466 218 D N 2.105 122.504 120.400 -0.001 0.000 2.185 218 D HA 0.613 5.253 4.640 0.001 0.000 0.247 218 D C -1.354 174.880 176.300 -0.110 0.000 1.027 218 D CA -0.247 53.618 54.000 -0.224 0.000 0.861 218 D CB 2.023 42.325 40.800 -0.830 0.000 1.202 218 D HN 0.364 nan 8.370 nan 0.000 0.453 219 V N 2.111 121.982 119.914 -0.072 0.000 3.147 219 V HA 0.781 4.902 4.120 0.001 0.000 0.306 219 V C 0.325 176.481 176.094 0.104 0.000 1.209 219 V CA -0.347 61.971 62.300 0.030 0.000 1.023 219 V CB 1.994 33.846 31.823 0.049 0.000 1.059 219 V HN 0.645 nan 8.190 nan 0.000 0.435 220 G N 1.343 110.254 108.800 0.185 0.000 2.594 220 G HA2 0.462 4.422 3.960 0.001 0.000 0.243 220 G HA3 0.462 4.422 3.960 0.001 0.000 0.243 220 G C 0.743 175.875 174.900 0.385 0.000 1.229 220 G CA 0.310 45.530 45.100 0.199 0.000 0.843 220 G HN 1.547 nan 8.290 nan 0.000 0.578 221 G N -0.595 108.371 108.800 0.277 0.000 3.146 221 G HA2 0.149 4.109 3.960 0.001 0.000 0.238 221 G HA3 0.149 4.109 3.960 0.001 0.000 0.238 221 G C 0.581 175.569 174.900 0.148 0.000 1.022 221 G CA -0.201 45.110 45.100 0.352 0.000 0.880 221 G HN 0.589 nan 8.290 nan 0.000 0.533 222 Q N 0.325 120.177 119.800 0.087 0.000 2.432 222 Q HA 0.182 4.523 4.340 0.001 0.000 0.264 222 Q C 1.194 177.176 176.000 -0.029 0.000 1.035 222 Q CA -0.149 55.680 55.803 0.044 0.000 0.908 222 Q CB 1.070 29.837 28.738 0.049 0.000 1.280 222 Q HN 0.213 nan 8.270 nan 0.000 0.455 223 R N 1.268 121.743 120.500 -0.042 0.000 2.119 223 R HA -0.224 4.116 4.340 0.001 0.000 0.246 223 R C 1.541 177.759 176.300 -0.137 0.000 1.146 223 R CA 1.623 57.650 56.100 -0.121 0.000 0.962 223 R CB -0.242 30.009 30.300 -0.083 0.000 0.863 223 R HN 0.541 nan 8.270 nan 0.000 0.442 224 N N 0.474 119.135 118.700 -0.064 0.000 2.550 224 N HA -0.112 4.628 4.740 0.001 0.000 0.186 224 N C 0.884 176.359 175.510 -0.057 0.000 1.110 224 N CA 0.862 53.881 53.050 -0.052 0.000 0.912 224 N CB 0.218 38.701 38.487 -0.006 0.000 0.968 224 N HN 0.206 nan 8.380 nan 0.000 0.448 225 E N -0.445 119.714 120.200 -0.069 0.000 2.389 225 E HA 0.139 4.490 4.350 0.001 0.000 0.199 225 E C 1.507 178.023 176.600 -0.141 0.000 0.978 225 E CA 0.063 56.445 56.400 -0.031 0.000 0.912 225 E CB 0.095 29.834 29.700 0.065 0.000 0.907 225 E HN 0.360 nan 8.360 nan 0.000 0.494 226 R N 1.248 121.505 120.500 -0.405 0.000 2.193 226 R HA -0.080 4.261 4.340 0.001 0.000 0.229 226 R C 2.272 178.239 176.300 -0.556 0.000 1.110 226 R CA 1.135 56.654 56.100 -0.967 0.000 0.988 226 R CB -0.292 29.343 30.300 -1.108 0.000 0.871 226 R HN 0.136 nan 8.270 nan 0.000 0.458 227 R N 0.995 121.339 120.500 -0.261 0.000 2.237 227 R HA -0.055 4.286 4.340 0.001 0.000 0.219 227 R C 1.285 177.586 176.300 0.001 0.000 1.080 227 R CA 1.113 57.144 56.100 -0.114 0.000 0.995 227 R CB -0.127 30.123 30.300 -0.083 0.000 0.875 227 R HN 0.101 nan 8.270 nan 0.000 0.462 228 K N -0.022 120.419 120.400 0.067 0.000 2.288 228 K HA -0.074 4.247 4.320 0.001 0.000 0.201 228 K C 1.341 178.142 176.600 0.334 0.000 1.048 228 K CA 0.957 57.380 56.287 0.228 0.000 0.956 228 K CB -0.022 32.627 32.500 0.250 0.000 0.746 228 K HN 0.223 nan 8.250 nan 0.000 0.461 229 W N 1.407 122.683 121.300 -0.039 0.000 2.363 229 W HA -0.124 4.536 4.660 0.001 0.000 0.296 229 W C 1.705 177.820 176.519 -0.674 0.000 1.212 229 W CA 0.235 57.467 57.345 -0.189 0.000 1.260 229 W CB -0.597 28.864 29.460 0.001 0.000 1.131 229 W HN -0.021 nan 8.180 nan 0.000 0.530 230 I N 0.417 120.786 120.570 -0.336 0.000 2.127 230 I HA -0.321 3.850 4.170 0.001 0.000 0.241 230 I C 2.489 178.381 176.117 -0.374 0.000 1.075 230 I CA 2.140 63.086 61.300 -0.591 0.000 1.334 230 I CB -2.188 35.721 38.000 -0.151 0.000 1.040 230 I HN 0.255 nan 8.210 nan 0.000 0.405 231 H N 1.393 120.352 119.070 -0.186 0.000 2.561 231 H HA 0.002 4.559 4.556 0.001 0.000 0.278 231 H C 1.623 176.907 175.328 -0.073 0.000 1.014 231 H CA 0.720 56.716 56.048 -0.087 0.000 1.211 231 H CB -0.415 29.326 29.762 -0.036 0.000 1.365 231 H HN 0.361 nan 8.280 nan 0.000 0.594 232 L N -0.446 120.480 121.223 -0.495 0.000 2.640 232 L HA 0.080 4.420 4.340 0.001 0.000 0.230 232 L C 1.182 178.041 176.870 -0.018 0.000 1.123 232 L CA -0.311 54.285 54.840 -0.406 0.000 0.900 232 L CB -0.128 41.658 42.059 -0.455 0.000 1.146 232 L HN 0.026 nan 8.230 nan 0.000 0.484 233 F N 0.865 120.746 119.950 -0.113 0.000 2.710 233 F HA 0.079 4.606 4.527 0.001 0.000 0.298 233 F C 1.285 177.027 175.800 -0.097 0.000 1.137 233 F CA -0.299 57.650 58.000 -0.084 0.000 1.444 233 F CB -0.320 38.553 39.000 -0.212 0.000 1.111 233 F HN 0.108 nan 8.300 nan 0.000 0.580 234 E N -0.267 119.984 120.200 0.085 0.000 2.316 234 E HA 0.352 4.703 4.350 0.001 0.000 0.275 234 E C 1.079 177.691 176.600 0.020 0.000 1.029 234 E CA 0.307 56.725 56.400 0.030 0.000 0.871 234 E CB 0.433 30.143 29.700 0.017 0.000 1.022 234 E HN 0.269 nan 8.360 nan 0.000 0.418 235 G N 2.196 111.010 108.800 0.023 0.000 2.295 235 G HA2 -0.260 3.700 3.960 0.001 0.000 0.287 235 G HA3 -0.260 3.700 3.960 0.001 0.000 0.287 235 G C 0.052 174.968 174.900 0.027 0.000 1.055 235 G CA -0.017 45.096 45.100 0.022 0.000 0.922 235 G HN 0.346 nan 8.290 nan 0.000 0.503 236 V N 0.544 120.489 119.914 0.051 0.000 2.385 236 V HA 0.318 4.439 4.120 0.001 0.000 0.269 236 V C 1.726 177.814 176.094 -0.010 0.000 1.043 236 V CA 0.516 62.834 62.300 0.030 0.000 0.906 236 V CB 1.126 32.992 31.823 0.072 0.000 0.995 236 V HN 0.435 nan 8.190 nan 0.000 0.467 237 T N 3.345 117.894 114.554 -0.009 0.000 2.821 237 T HA 0.143 4.494 4.350 0.001 0.000 0.267 237 T C 0.631 175.281 174.700 -0.083 0.000 1.046 237 T CA 1.469 63.560 62.100 -0.015 0.000 1.139 237 T CB 0.123 69.014 68.868 0.039 0.000 0.871 237 T HN 0.909 nan 8.240 nan 0.000 0.454 238 A N 0.296 123.034 122.820 -0.137 0.000 2.513 238 A HA 0.602 4.922 4.320 0.001 0.000 0.296 238 A C -1.095 176.283 177.584 -0.343 0.000 1.052 238 A CA -0.677 51.207 52.037 -0.256 0.000 0.714 238 A CB 1.313 20.216 19.000 -0.160 0.000 1.279 238 A HN 0.057 nan 8.150 nan 0.000 0.397 239 V N 3.207 122.761 119.914 -0.599 0.000 2.461 239 V HA 0.283 4.403 4.120 0.001 0.000 0.275 239 V C 0.017 175.962 176.094 -0.248 0.000 1.047 239 V CA 0.085 62.087 62.300 -0.497 0.000 0.955 239 V CB 1.044 32.408 31.823 -0.765 0.000 0.988 239 V HN 0.655 nan 8.190 nan 0.000 0.471 240 I N 6.082 126.526 120.570 -0.211 0.000 2.287 240 I HA 0.292 4.462 4.170 0.001 0.000 0.290 240 I C -0.466 175.536 176.117 -0.191 0.000 1.069 240 I CA -0.019 61.094 61.300 -0.311 0.000 1.237 240 I CB 0.426 38.140 38.000 -0.477 0.000 1.418 240 I HN 0.508 nan 8.210 nan 0.000 0.481 241 F N 6.802 126.651 119.950 -0.168 0.000 2.404 241 F HA 0.414 4.942 4.527 0.001 0.000 0.354 241 F C 0.021 175.788 175.800 -0.055 0.000 1.122 241 F CA -0.410 57.584 58.000 -0.011 0.000 1.080 241 F CB 0.590 39.730 39.000 0.235 0.000 1.131 241 F HN 0.354 nan 8.300 nan 0.000 0.471 242 C N 5.412 124.489 119.300 -0.371 0.000 2.307 242 C HA 0.797 5.257 4.460 0.001 0.000 0.340 242 C C 0.143 175.071 174.990 -0.103 0.000 1.275 242 C CA -0.537 58.406 59.018 -0.124 0.000 1.811 242 C CB -0.388 27.297 27.740 -0.092 0.000 2.372 242 C HN 0.885 nan 8.230 nan 0.000 0.531 243 A N 2.728 125.592 122.820 0.075 0.000 2.332 243 A HA 0.734 5.055 4.320 0.001 0.000 0.300 243 A C -0.114 177.551 177.584 0.135 0.000 1.153 243 A CA -0.285 51.835 52.037 0.138 0.000 0.764 243 A CB 0.636 19.631 19.000 -0.009 0.000 1.174 243 A HN 1.169 nan 8.150 nan 0.000 0.467 244 A N 3.241 126.180 122.820 0.199 0.000 2.539 244 A HA 0.455 4.776 4.320 0.001 0.000 0.306 244 A C 1.021 178.786 177.584 0.301 0.000 1.392 244 A CA -0.107 52.057 52.037 0.212 0.000 1.060 244 A CB -0.946 18.169 19.000 0.191 0.000 1.134 244 A HN 1.419 nan 8.150 nan 0.000 0.542 245 I N 0.969 121.709 120.570 0.283 0.000 2.756 245 I HA -0.127 4.044 4.170 0.001 0.000 0.262 245 I C 1.699 178.199 176.117 0.639 0.000 1.225 245 I CA 1.590 63.126 61.300 0.393 0.000 1.472 245 I CB -0.255 37.807 38.000 0.103 0.000 1.094 245 I HN 0.521 nan 8.210 nan 0.000 0.454 246 S N 0.528 116.541 115.700 0.521 0.000 2.561 246 S HA 0.023 4.493 4.470 0.001 0.000 0.225 246 S C 1.241 176.006 174.600 0.275 0.000 0.977 246 S CA 0.275 58.768 58.200 0.488 0.000 0.926 246 S CB -0.532 62.853 63.200 0.307 0.000 0.769 246 S HN 0.645 nan 8.310 nan 0.000 0.533 247 E N 0.710 121.097 120.200 0.311 0.000 2.419 247 E HA 0.091 4.442 4.350 0.001 0.000 0.190 247 E C 0.525 177.241 176.600 0.194 0.000 1.040 247 E CA -0.215 56.295 56.400 0.183 0.000 0.900 247 E CB -0.203 29.621 29.700 0.207 0.000 1.054 247 E HN 0.953 nan 8.360 nan 0.000 0.462 248 Y N 0.247 120.728 120.300 0.301 0.000 2.574 248 Y HA -0.077 4.474 4.550 0.001 0.000 0.294 248 Y C 1.258 177.284 175.900 0.210 0.000 1.142 248 Y CA 0.885 59.172 58.100 0.312 0.000 1.314 248 Y CB -0.150 38.606 38.460 0.493 0.000 0.991 248 Y HN -0.028 nan 8.280 nan 0.000 0.555 249 D N -0.704 119.561 120.400 -0.224 0.000 2.440 249 D HA 0.097 4.738 4.640 0.001 0.000 0.216 249 D C -0.113 176.167 176.300 -0.033 0.000 1.150 249 D CA -0.198 53.735 54.000 -0.111 0.000 0.832 249 D CB -0.206 40.456 40.800 -0.230 0.000 0.992 249 D HN 0.501 nan 8.370 nan 0.000 0.502 250 Q N 0.151 119.957 119.800 0.009 0.000 2.241 250 Q HA 0.528 4.869 4.340 0.001 0.000 0.262 250 Q C -0.143 175.898 176.000 0.068 0.000 1.014 250 Q CA -0.772 55.056 55.803 0.040 0.000 0.885 250 Q CB 2.036 30.806 28.738 0.053 0.000 1.311 250 Q HN 0.213 nan 8.270 nan 0.000 0.461 251 T N -2.106 112.488 114.554 0.067 0.000 2.940 251 T HA 0.571 4.922 4.350 0.001 0.000 0.288 251 T C 0.008 174.759 174.700 0.085 0.000 1.033 251 T CA -0.879 61.261 62.100 0.066 0.000 1.033 251 T CB 0.607 69.501 68.868 0.043 0.000 1.079 251 T HN 0.383 nan 8.240 nan 0.000 0.496 252 L N 2.176 123.447 121.223 0.081 0.000 2.461 252 L HA 0.223 4.564 4.340 0.001 0.000 0.272 252 L C 1.446 178.390 176.870 0.123 0.000 1.197 252 L CA -0.513 54.394 54.840 0.110 0.000 0.836 252 L CB 0.244 42.353 42.059 0.084 0.000 1.105 252 L HN 0.772 nan 8.230 nan 0.000 0.477 253 F N 1.704 121.677 119.950 0.038 0.000 2.126 253 F HA -0.247 4.281 4.527 0.001 0.000 0.299 253 F C 2.009 177.822 175.800 0.023 0.000 1.096 253 F CA 1.964 59.984 58.000 0.033 0.000 1.255 253 F CB 0.184 39.206 39.000 0.037 0.000 0.997 253 F HN 0.591 nan 8.300 nan 0.000 0.479 254 E N -0.689 119.579 120.200 0.113 0.000 2.107 254 E HA -0.098 4.252 4.350 0.001 0.000 0.191 254 E C 0.087 176.649 176.600 -0.063 0.000 0.982 254 E CA 1.240 57.652 56.400 0.020 0.000 0.809 254 E CB -0.036 29.710 29.700 0.076 0.000 0.756 254 E HN 0.222 nan 8.360 nan 0.000 0.459 255 D N -0.546 119.831 120.400 -0.038 0.000 2.386 255 D HA 0.093 4.734 4.640 0.001 0.000 0.247 255 D C -0.467 175.815 176.300 -0.030 0.000 1.336 255 D CA -0.197 53.777 54.000 -0.043 0.000 0.976 255 D CB 0.690 41.477 40.800 -0.023 0.000 1.257 255 D HN -0.117 nan 8.370 nan 0.000 0.570 256 E N 1.700 121.868 120.200 -0.052 0.000 2.516 256 E HA -0.120 4.231 4.350 0.001 0.000 0.199 256 E C 0.946 177.541 176.600 -0.008 0.000 1.069 256 E CA 0.316 56.698 56.400 -0.030 0.000 0.876 256 E CB 0.463 30.134 29.700 -0.049 0.000 0.843 256 E HN 0.526 nan 8.360 nan 0.000 0.530 257 Q N 0.961 120.756 119.800 -0.009 0.000 2.319 257 Q HA 0.007 4.347 4.340 0.001 0.000 0.209 257 Q C 0.034 176.039 176.000 0.008 0.000 0.884 257 Q CA 0.082 55.885 55.803 -0.000 0.000 0.938 257 Q CB 0.468 29.202 28.738 -0.008 0.000 1.098 257 Q HN -0.183 nan 8.270 nan 0.000 0.517 258 K N 1.453 121.860 120.400 0.011 0.000 2.316 258 K HA 0.130 4.450 4.320 0.001 0.000 0.267 258 K C -0.804 175.819 176.600 0.038 0.000 1.025 258 K CA -0.537 55.761 56.287 0.018 0.000 0.896 258 K CB 0.629 33.135 32.500 0.011 0.000 1.124 258 K HN 0.040 nan 8.250 nan 0.000 0.451 259 N N 3.996 122.722 118.700 0.043 0.000 2.359 259 N HA -0.060 4.681 4.740 0.001 0.000 0.261 259 N C 0.327 175.887 175.510 0.084 0.000 1.267 259 N CA 0.525 53.615 53.050 0.067 0.000 0.864 259 N CB 0.585 39.113 38.487 0.068 0.000 1.063 259 N HN 0.621 nan 8.380 nan 0.000 0.474 260 R N 2.672 123.240 120.500 0.113 0.000 2.120 260 R HA -0.178 4.163 4.340 0.001 0.000 0.234 260 R C 1.756 178.168 176.300 0.185 0.000 1.123 260 R CA 1.328 57.515 56.100 0.144 0.000 0.975 260 R CB -0.158 30.236 30.300 0.158 0.000 0.866 260 R HN 0.597 nan 8.270 nan 0.000 0.446 261 M N 0.140 119.868 119.600 0.213 0.000 2.175 261 M HA -0.063 4.418 4.480 0.001 0.000 0.264 261 M C 1.891 178.267 176.300 0.126 0.000 1.063 261 M CA 1.596 57.060 55.300 0.274 0.000 1.119 261 M CB 0.012 32.821 32.600 0.348 0.000 1.377 261 M HN -0.026 nan 8.290 nan 0.000 0.415 262 M N -0.472 119.147 119.600 0.032 0.000 2.229 262 M HA -0.131 4.349 4.480 0.001 0.000 0.264 262 M C 2.057 178.316 176.300 -0.067 0.000 1.063 262 M CA 1.557 56.798 55.300 -0.098 0.000 1.114 262 M CB -1.470 31.085 32.600 -0.076 0.000 1.387 262 M HN 0.369 nan 8.290 nan 0.000 0.420 263 E N 0.247 120.465 120.200 0.030 0.000 2.047 263 E HA -0.118 4.233 4.350 0.001 0.000 0.191 263 E C 1.801 178.483 176.600 0.136 0.000 0.987 263 E CA 1.986 58.424 56.400 0.063 0.000 0.799 263 E CB -0.122 29.631 29.700 0.087 0.000 0.752 263 E HN 0.373 nan 8.360 nan 0.000 0.449 264 T N 0.789 115.471 114.554 0.212 0.000 2.720 264 T HA -0.197 4.153 4.350 0.001 0.000 0.268 264 T C 1.711 176.618 174.700 0.345 0.000 1.037 264 T CA 1.637 63.964 62.100 0.379 0.000 1.144 264 T CB -0.288 68.868 68.868 0.481 0.000 0.864 264 T HN 0.227 nan 8.240 nan 0.000 0.444 265 K N 1.126 121.544 120.400 0.029 0.000 2.009 265 K HA -0.178 4.143 4.320 0.001 0.000 0.210 265 K C 2.137 178.665 176.600 -0.119 0.000 1.049 265 K CA 1.796 57.894 56.287 -0.314 0.000 0.929 265 K CB -0.131 31.722 32.500 -1.078 0.000 0.714 265 K HN 0.371 nan 8.250 nan 0.000 0.440 266 E N 0.516 120.657 120.200 -0.100 0.000 2.153 266 E HA -0.186 4.164 4.350 0.001 0.000 0.194 266 E C 1.947 178.620 176.600 0.121 0.000 0.988 266 E CA 0.971 57.353 56.400 -0.030 0.000 0.811 266 E CB -0.053 29.617 29.700 -0.050 0.000 0.746 266 E HN 0.232 nan 8.360 nan 0.000 0.466 267 L N -0.000 121.361 121.223 0.230 0.000 2.095 267 L HA -0.049 4.292 4.340 0.001 0.000 0.204 267 L C 1.958 179.155 176.870 0.545 0.000 1.080 267 L CA 1.336 56.423 54.840 0.412 0.000 0.759 267 L CB -0.386 41.959 42.059 0.476 0.000 0.914 267 L HN 0.036 nan 8.230 nan 0.000 0.439 268 F N 0.804 120.871 119.950 0.196 0.000 2.102 268 F HA -0.242 4.286 4.527 0.001 0.000 0.298 268 F C 2.436 178.159 175.800 -0.129 0.000 1.105 268 F CA 1.965 59.811 58.000 -0.257 0.000 1.239 268 F CB -0.718 38.073 39.000 -0.349 0.000 0.991 268 F HN 0.357 nan 8.300 nan 0.000 0.474 269 D N -0.604 119.739 120.400 -0.094 0.000 2.126 269 D HA -0.343 4.297 4.640 0.001 0.000 0.190 269 D C 2.173 178.412 176.300 -0.101 0.000 1.001 269 D CA 2.069 55.959 54.000 -0.183 0.000 0.841 269 D CB -0.889 39.855 40.800 -0.093 0.000 0.949 269 D HN 0.519 nan 8.370 nan 0.000 0.446 270 W N 0.798 122.047 121.300 -0.085 0.000 2.381 270 W HA -0.143 4.517 4.660 0.001 0.000 0.301 270 W C 2.316 178.860 176.519 0.042 0.000 1.205 270 W CA 1.559 58.900 57.345 -0.007 0.000 1.285 270 W CB -0.433 29.066 29.460 0.065 0.000 1.133 270 W HN -0.148 nan 8.180 nan 0.000 0.521 271 V N 1.470 121.521 119.914 0.229 0.000 2.295 271 V HA -0.338 3.783 4.120 0.001 0.000 0.246 271 V C 2.331 178.335 176.094 -0.150 0.000 1.049 271 V CA 2.089 64.463 62.300 0.122 0.000 1.024 271 V CB -1.025 31.058 31.823 0.434 0.000 0.648 271 V HN 0.244 nan 8.190 nan 0.000 0.447 272 L N -0.682 120.253 121.223 -0.479 0.000 2.265 272 L HA -0.166 4.175 4.340 0.001 0.000 0.215 272 L C 2.245 178.850 176.870 -0.442 0.000 1.117 272 L CA 1.431 55.845 54.840 -0.710 0.000 0.782 272 L CB -0.475 40.960 42.059 -1.041 0.000 0.914 272 L HN 0.306 nan 8.230 nan 0.000 0.441 273 K N -0.942 119.234 120.400 -0.373 0.000 2.393 273 K HA 0.044 4.364 4.320 0.001 0.000 0.193 273 K C 0.196 176.611 176.600 -0.309 0.000 1.026 273 K CA -0.150 55.948 56.287 -0.316 0.000 1.064 273 K CB 0.359 32.690 32.500 -0.281 0.000 0.833 273 K HN 0.121 nan 8.250 nan 0.000 0.521 274 Q N 0.978 120.558 119.800 -0.366 0.000 2.271 274 Q HA 0.026 4.367 4.340 0.001 0.000 0.273 274 Q C -1.962 173.843 176.000 -0.325 0.000 1.051 274 Q CA -1.611 53.932 55.803 -0.433 0.000 0.901 274 Q CB 0.499 28.826 28.738 -0.685 0.000 1.174 274 Q HN -0.015 nan 8.270 nan 0.000 0.385 275 P HA -0.229 nan 4.420 nan 0.000 0.216 275 P C 1.092 178.281 177.300 -0.185 0.000 1.154 275 P CA 1.599 64.598 63.100 -0.169 0.000 0.865 275 P CB -0.097 31.526 31.700 -0.128 0.000 0.789 276 C N -3.554 115.555 119.300 -0.318 0.000 2.410 276 C HA -0.053 4.408 4.460 0.001 0.000 0.281 276 C C 1.926 176.773 174.990 -0.239 0.000 1.318 276 C CA 0.045 58.864 59.018 -0.332 0.000 1.776 276 C CB -2.437 25.015 27.740 -0.480 0.000 1.942 276 C HN 0.036 nan 8.230 nan 0.000 0.508 277 F N 1.717 121.592 119.950 -0.126 0.000 2.664 277 F HA 0.254 4.782 4.527 0.001 0.000 0.301 277 F C 2.040 177.847 175.800 0.012 0.000 1.126 277 F CA -0.404 57.551 58.000 -0.074 0.000 1.373 277 F CB -1.235 37.770 39.000 0.008 0.000 1.042 277 F HN 0.368 nan 8.300 nan 0.000 0.535 278 E N 1.201 121.471 120.200 0.116 0.000 2.097 278 E HA -0.227 4.124 4.350 0.001 0.000 0.196 278 E C 1.313 177.971 176.600 0.095 0.000 1.000 278 E CA 1.754 58.197 56.400 0.072 0.000 0.804 278 E CB 0.128 29.837 29.700 0.015 0.000 0.740 278 E HN 0.309 nan 8.360 nan 0.000 0.454 279 K N -0.402 120.051 120.400 0.088 0.000 2.387 279 K HA 0.155 4.476 4.320 0.001 0.000 0.203 279 K C -0.408 176.231 176.600 0.066 0.000 1.030 279 K CA -0.112 56.219 56.287 0.074 0.000 1.099 279 K CB 1.257 33.785 32.500 0.046 0.000 0.863 279 K HN -0.053 nan 8.250 nan 0.000 0.529 280 T N 1.304 115.898 114.554 0.067 0.000 2.919 280 T HA 0.114 4.464 4.350 0.001 0.000 0.302 280 T C 0.285 174.911 174.700 -0.123 0.000 1.031 280 T CA 0.006 62.058 62.100 -0.080 0.000 1.127 280 T CB 1.210 69.947 68.868 -0.219 0.000 0.952 280 T HN -0.042 nan 8.240 nan 0.000 0.540 281 S N 1.648 117.244 115.700 -0.173 0.000 2.565 281 S HA 0.460 4.930 4.470 0.001 0.000 0.274 281 S C -0.621 173.819 174.600 -0.267 0.000 1.309 281 S CA -0.461 57.687 58.200 -0.087 0.000 1.043 281 S CB 0.089 63.267 63.200 -0.036 0.000 0.939 281 S HN 0.473 nan 8.310 nan 0.000 0.504 282 F N 2.827 122.825 119.950 0.079 0.000 2.403 282 F HA 0.430 4.957 4.527 0.001 0.000 0.355 282 F C 0.060 175.963 175.800 0.172 0.000 1.119 282 F CA -0.669 57.415 58.000 0.139 0.000 1.007 282 F CB 1.182 40.331 39.000 0.248 0.000 1.194 282 F HN 0.226 nan 8.300 nan 0.000 0.443 283 M N 5.946 125.682 119.600 0.226 0.000 2.047 283 M HA 0.302 4.783 4.480 0.001 0.000 0.342 283 M C -1.009 175.430 176.300 0.231 0.000 1.058 283 M CA -0.814 54.618 55.300 0.220 0.000 0.991 283 M CB 1.222 33.875 32.600 0.089 0.000 1.474 283 M HN 0.374 nan 8.290 nan 0.000 0.419 284 L N 4.868 126.269 121.223 0.297 0.000 2.257 284 L HA 0.530 4.871 4.340 0.001 0.000 0.290 284 L C -1.438 175.680 176.870 0.412 0.000 1.044 284 L CA 0.154 55.139 54.840 0.242 0.000 0.810 284 L CB 0.271 42.387 42.059 0.096 0.000 1.193 284 L HN 0.318 nan 8.230 nan 0.000 0.425 285 F N 6.304 126.293 119.950 0.064 0.000 2.334 285 F HA 0.345 4.872 4.527 0.001 0.000 0.367 285 F C 0.060 175.827 175.800 -0.056 0.000 1.115 285 F CA -1.044 56.976 58.000 0.034 0.000 1.116 285 F CB 0.729 39.746 39.000 0.028 0.000 1.230 285 F HN 0.280 nan 8.300 nan 0.000 0.484 286 L N 4.459 125.716 121.223 0.057 0.000 2.401 286 L HA 0.175 4.515 4.340 0.001 0.000 0.283 286 L C 0.324 177.222 176.870 0.046 0.000 1.151 286 L CA -0.216 54.593 54.840 -0.052 0.000 0.942 286 L CB -0.286 41.707 42.059 -0.110 0.000 1.283 286 L HN 0.468 nan 8.230 nan 0.000 0.442 287 N N 2.887 121.638 118.700 0.085 0.000 2.482 287 N HA 0.260 5.000 4.740 0.001 0.000 0.279 287 N C 0.028 175.622 175.510 0.141 0.000 1.182 287 N CA -0.411 52.702 53.050 0.105 0.000 0.969 287 N CB 0.779 39.339 38.487 0.122 0.000 1.201 287 N HN 0.326 nan 8.380 nan 0.000 0.523 288 K N 0.389 120.869 120.400 0.133 0.000 3.230 288 K HA -0.225 4.095 4.320 0.001 0.000 0.285 288 K C 0.378 177.114 176.600 0.226 0.000 1.196 288 K CA 0.330 56.708 56.287 0.151 0.000 0.838 288 K CB -1.980 30.610 32.500 0.150 0.000 1.262 288 K HN 0.481 nan 8.250 nan 0.000 0.492 289 F N 3.247 123.244 119.950 0.077 0.000 2.120 289 F HA -0.280 4.247 4.527 0.001 0.000 0.300 289 F C 2.349 178.250 175.800 0.169 0.000 1.095 289 F CA 2.546 60.612 58.000 0.109 0.000 1.249 289 F CB -0.067 38.913 39.000 -0.033 0.000 0.995 289 F HN 0.343 nan 8.300 nan 0.000 0.480 290 D N 0.648 121.081 120.400 0.056 0.000 2.133 290 D HA -0.279 4.362 4.640 0.001 0.000 0.195 290 D C 2.150 178.421 176.300 -0.048 0.000 0.997 290 D CA 2.364 56.341 54.000 -0.039 0.000 0.840 290 D CB -1.150 39.668 40.800 0.030 0.000 0.947 290 D HN 0.483 nan 8.370 nan 0.000 0.452 291 I N -0.684 119.908 120.570 0.037 0.000 2.353 291 I HA -0.112 4.058 4.170 0.001 0.000 0.248 291 I C 2.574 178.731 176.117 0.066 0.000 1.119 291 I CA 0.546 61.880 61.300 0.058 0.000 1.417 291 I CB -0.546 37.513 38.000 0.099 0.000 1.078 291 I HN -0.138 nan 8.210 nan 0.000 0.421 292 F N 2.441 122.367 119.950 -0.040 0.000 2.095 292 F HA -0.240 4.287 4.527 0.001 0.000 0.298 292 F C 2.478 178.205 175.800 -0.122 0.000 1.104 292 F CA 1.875 59.879 58.000 0.007 0.000 1.232 292 F CB -0.266 38.781 39.000 0.078 0.000 0.987 292 F HN 0.012 nan 8.300 nan 0.000 0.475 293 E N 0.202 120.248 120.200 -0.257 0.000 2.108 293 E HA -0.307 4.044 4.350 0.001 0.000 0.203 293 E C 2.128 178.604 176.600 -0.208 0.000 1.022 293 E CA 2.080 58.276 56.400 -0.340 0.000 0.823 293 E CB -0.191 29.253 29.700 -0.426 0.000 0.744 293 E HN 0.500 nan 8.360 nan 0.000 0.456 294 K N 0.202 120.518 120.400 -0.140 0.000 2.228 294 K HA -0.085 4.236 4.320 0.001 0.000 0.202 294 K C 2.116 178.668 176.600 -0.081 0.000 1.051 294 K CA 0.652 56.891 56.287 -0.082 0.000 0.960 294 K CB 0.034 32.511 32.500 -0.038 0.000 0.743 294 K HN -0.044 nan 8.250 nan 0.000 0.458 295 K N 1.322 121.661 120.400 -0.103 0.000 2.137 295 K HA -0.068 4.252 4.320 0.001 0.000 0.202 295 K C 2.028 178.596 176.600 -0.052 0.000 1.052 295 K CA 0.711 56.960 56.287 -0.063 0.000 0.961 295 K CB 0.234 32.707 32.500 -0.046 0.000 0.741 295 K HN 0.026 nan 8.250 nan 0.000 0.452 296 V N -0.186 119.605 119.914 -0.204 0.000 2.469 296 V HA -0.196 3.925 4.120 0.001 0.000 0.251 296 V C 1.990 178.021 176.094 -0.106 0.000 1.064 296 V CA 1.425 63.579 62.300 -0.243 0.000 1.066 296 V CB -0.685 30.820 31.823 -0.530 0.000 0.667 296 V HN 0.185 nan 8.190 nan 0.000 0.461 297 L N -0.140 121.034 121.223 -0.082 0.000 2.478 297 L HA 0.038 4.378 4.340 0.001 0.000 0.223 297 L C 2.111 178.975 176.870 -0.010 0.000 1.140 297 L CA 1.141 55.961 54.840 -0.034 0.000 0.842 297 L CB -0.310 41.731 42.059 -0.031 0.000 0.953 297 L HN 0.383 nan 8.230 nan 0.000 0.452 298 D N -1.678 118.719 120.400 -0.005 0.000 2.514 298 D HA 0.137 4.778 4.640 0.001 0.000 0.249 298 D C 0.245 176.566 176.300 0.035 0.000 1.036 298 D CA 0.550 54.556 54.000 0.011 0.000 0.911 298 D CB 1.147 41.948 40.800 0.002 0.000 1.145 298 D HN -0.057 nan 8.370 nan 0.000 0.495 299 V N 3.743 123.695 119.914 0.063 0.000 2.357 299 V HA 0.287 4.407 4.120 0.001 0.000 0.284 299 V C -2.382 173.836 176.094 0.207 0.000 1.018 299 V CA -1.645 60.729 62.300 0.123 0.000 0.841 299 V CB 1.769 33.642 31.823 0.083 0.000 0.991 299 V HN -0.105 nan 8.190 nan 0.000 0.437 300 P HA 0.214 nan 4.420 nan 0.000 0.271 300 P C 1.041 178.436 177.300 0.159 0.000 1.220 300 P CA -0.073 63.101 63.100 0.123 0.000 0.768 300 P CB 0.749 32.520 31.700 0.118 0.000 0.848 301 L N 2.320 123.474 121.223 -0.116 0.000 2.187 301 L HA -0.243 4.098 4.340 0.001 0.000 0.213 301 L C 1.374 178.354 176.870 0.184 0.000 1.100 301 L CA 1.571 56.266 54.840 -0.241 0.000 0.765 301 L CB -0.711 40.906 42.059 -0.737 0.000 0.904 301 L HN 0.408 nan 8.230 nan 0.000 0.437 302 N N -0.797 118.008 118.700 0.174 0.000 2.443 302 N HA -0.159 4.582 4.740 0.001 0.000 0.184 302 N C 1.619 177.257 175.510 0.213 0.000 1.037 302 N CA 0.583 53.762 53.050 0.216 0.000 0.896 302 N CB -0.292 38.295 38.487 0.166 0.000 0.959 302 N HN 0.086 nan 8.380 nan 0.000 0.442 303 V N -0.230 119.825 119.914 0.235 0.000 2.626 303 V HA -0.078 4.042 4.120 0.001 0.000 0.252 303 V C 0.707 176.929 176.094 0.214 0.000 1.067 303 V CA 0.591 63.016 62.300 0.209 0.000 1.081 303 V CB -0.237 31.710 31.823 0.207 0.000 0.686 303 V HN 0.504 nan 8.190 nan 0.000 0.468 304 C N 0.944 120.412 119.300 0.279 0.000 2.394 304 C HA 0.219 4.680 4.460 0.001 0.000 0.362 304 C C 2.005 177.068 174.990 0.123 0.000 1.268 304 C CA -0.090 59.039 59.018 0.185 0.000 1.828 304 C CB 0.086 27.928 27.740 0.170 0.000 2.442 304 C HN 0.737 nan 8.230 nan 0.000 0.549 305 E N 3.126 123.383 120.200 0.094 0.000 2.097 305 E HA -0.255 4.096 4.350 0.001 0.000 0.196 305 E C 1.369 178.066 176.600 0.161 0.000 1.000 305 E CA 1.983 58.448 56.400 0.109 0.000 0.804 305 E CB -0.129 29.613 29.700 0.070 0.000 0.740 305 E HN 0.957 nan 8.360 nan 0.000 0.454 306 W N 0.277 121.466 121.300 -0.185 0.000 2.374 306 W HA -0.119 4.541 4.660 0.001 0.000 0.288 306 W C 0.855 177.383 176.519 0.016 0.000 1.218 306 W CA 1.013 58.223 57.345 -0.225 0.000 1.245 306 W CB -0.398 28.741 29.460 -0.535 0.000 1.126 306 W HN 0.102 nan 8.180 nan 0.000 0.545 307 F N -0.114 120.012 119.950 0.295 0.000 2.639 307 F HA 0.229 4.757 4.527 0.001 0.000 0.300 307 F C 1.861 177.810 175.800 0.248 0.000 1.109 307 F CA -0.494 57.684 58.000 0.298 0.000 1.335 307 F CB -0.354 38.777 39.000 0.219 0.000 1.014 307 F HN -0.333 nan 8.300 nan 0.000 0.537 308 R N 0.730 121.434 120.500 0.340 0.000 2.165 308 R HA -0.216 4.125 4.340 0.001 0.000 0.254 308 R C 0.844 177.272 176.300 0.215 0.000 1.153 308 R CA 1.921 58.162 56.100 0.236 0.000 0.971 308 R CB -0.300 30.111 30.300 0.185 0.000 0.878 308 R HN 0.239 nan 8.270 nan 0.000 0.449 309 D N -0.923 119.632 120.400 0.259 0.000 2.328 309 D HA -0.040 4.601 4.640 0.001 0.000 0.221 309 D C -0.317 176.041 176.300 0.096 0.000 1.072 309 D CA 0.064 54.175 54.000 0.187 0.000 0.850 309 D CB -0.139 40.786 40.800 0.210 0.000 0.922 309 D HN 0.138 nan 8.370 nan 0.000 0.516 310 Y N 2.140 122.355 120.300 -0.142 0.000 2.620 310 Y HA 0.011 4.561 4.550 0.001 0.000 0.330 310 Y C 0.175 175.914 175.900 -0.269 0.000 1.186 310 Y CA 0.472 58.237 58.100 -0.557 0.000 1.467 310 Y CB 0.353 38.319 38.460 -0.822 0.000 1.262 310 Y HN -0.183 nan 8.280 nan 0.000 0.550 311 Q N 8.840 128.088 119.800 -0.920 0.000 2.339 311 Q HA 0.306 4.647 4.340 0.001 0.000 0.268 311 Q C -2.473 173.035 176.000 -0.821 0.000 1.027 311 Q CA -2.287 53.153 55.803 -0.604 0.000 0.759 311 Q CB 1.759 30.311 28.738 -0.311 0.000 1.244 311 Q HN 0.521 nan 8.270 nan 0.000 0.464 312 P HA -0.038 nan 4.420 nan 0.000 0.268 312 P C 0.536 177.658 177.300 -0.296 0.000 1.205 312 P CA 0.072 63.004 63.100 -0.280 0.000 0.771 312 P CB 1.073 32.763 31.700 -0.017 0.000 0.858 313 V N -0.240 119.448 119.914 -0.377 0.000 3.431 313 V HA 0.187 4.307 4.120 0.001 0.000 0.253 313 V C 0.916 176.900 176.094 -0.183 0.000 1.184 313 V CA 0.940 63.043 62.300 -0.329 0.000 1.104 313 V CB -0.084 31.443 31.823 -0.493 0.000 0.799 313 V HN 0.662 nan 8.190 nan 0.000 0.462 314 S N -1.545 114.075 115.700 -0.132 0.000 2.819 314 S HA 0.708 5.179 4.470 0.001 0.000 0.299 314 S C -0.395 174.189 174.600 -0.027 0.000 1.192 314 S CA 0.256 58.417 58.200 -0.066 0.000 0.847 314 S CB 1.780 64.949 63.200 -0.053 0.000 1.224 314 S HN 0.460 nan 8.310 nan 0.000 0.537 315 S N -1.029 114.664 115.700 -0.012 0.000 2.795 315 S HA 0.864 5.334 4.470 0.001 0.000 0.308 315 S C 0.485 175.092 174.600 0.012 0.000 1.098 315 S CA 0.482 58.684 58.200 0.002 0.000 0.934 315 S CB 0.458 63.658 63.200 -0.001 0.000 1.300 315 S HN 2.167 nan 8.310 nan 0.000 0.566 316 G N 1.743 110.550 108.800 0.012 0.000 2.645 316 G HA2 -0.258 3.702 3.960 0.001 0.000 0.246 316 G HA3 -0.258 3.702 3.960 0.001 0.000 0.246 316 G C 0.373 175.293 174.900 0.032 0.000 1.322 316 G CA 0.574 45.685 45.100 0.018 0.000 0.898 316 G HN 0.931 nan 8.290 nan 0.000 0.573 317 K N 0.205 120.629 120.400 0.040 0.000 2.365 317 K HA 0.018 4.339 4.320 0.001 0.000 0.199 317 K C 2.168 178.822 176.600 0.090 0.000 1.045 317 K CA 1.630 57.955 56.287 0.063 0.000 0.962 317 K CB 0.005 32.541 32.500 0.059 0.000 0.759 317 K HN 0.613 nan 8.250 nan 0.000 0.469 318 Q N 1.165 121.010 119.800 0.075 0.000 2.123 318 Q HA -0.184 4.156 4.340 0.001 0.000 0.199 318 Q C 1.756 177.831 176.000 0.126 0.000 0.966 318 Q CA 1.581 57.437 55.803 0.088 0.000 0.845 318 Q CB 0.121 28.890 28.738 0.052 0.000 0.907 318 Q HN 0.382 nan 8.270 nan 0.000 0.439 319 E N 0.601 120.863 120.200 0.103 0.000 2.208 319 E HA -0.104 4.247 4.350 0.001 0.000 0.193 319 E C 1.672 178.390 176.600 0.197 0.000 0.988 319 E CA 0.846 57.328 56.400 0.136 0.000 0.828 319 E CB -0.213 29.531 29.700 0.074 0.000 0.763 319 E HN 0.479 nan 8.360 nan 0.000 0.478 320 I N 0.644 121.310 120.570 0.160 0.000 2.226 320 I HA -0.215 3.955 4.170 0.001 0.000 0.245 320 I C 2.169 178.502 176.117 0.359 0.000 1.100 320 I CA 1.098 62.520 61.300 0.204 0.000 1.374 320 I CB -0.207 37.879 38.000 0.144 0.000 1.057 320 I HN 0.096 nan 8.210 nan 0.000 0.413 321 E N -0.059 120.322 120.200 0.302 0.000 2.077 321 E HA -0.250 4.100 4.350 0.001 0.000 0.193 321 E C 2.061 178.867 176.600 0.343 0.000 0.989 321 E CA 1.166 57.752 56.400 0.310 0.000 0.800 321 E CB -0.532 29.293 29.700 0.208 0.000 0.746 321 E HN 0.561 nan 8.360 nan 0.000 0.452 322 H N 0.319 119.525 119.070 0.226 0.000 2.321 322 H HA -0.057 4.500 4.556 0.001 0.000 0.300 322 H C 1.854 177.375 175.328 0.323 0.000 1.087 322 H CA 1.712 57.895 56.048 0.225 0.000 1.319 322 H CB 0.231 30.089 29.762 0.159 0.000 1.379 322 H HN 0.126 nan 8.280 nan 0.000 0.501 323 A N 0.456 123.510 122.820 0.390 0.000 1.902 323 A HA -0.242 4.079 4.320 0.001 0.000 0.217 323 A C 2.365 180.122 177.584 0.289 0.000 1.181 323 A CA 1.606 53.769 52.037 0.210 0.000 0.623 323 A CB -1.306 17.714 19.000 0.034 0.000 0.818 323 A HN 0.650 nan 8.150 nan 0.000 0.443 324 Y N 0.641 121.141 120.300 0.334 0.000 2.145 324 Y HA -0.181 4.370 4.550 0.001 0.000 0.286 324 Y C 2.337 178.248 175.900 0.018 0.000 1.145 324 Y CA 2.128 60.322 58.100 0.157 0.000 1.148 324 Y CB -0.072 38.516 38.460 0.214 0.000 0.981 324 Y HN 0.300 nan 8.280 nan 0.000 0.507 325 E N -0.195 120.044 120.200 0.065 0.000 2.110 325 E HA -0.232 4.119 4.350 0.001 0.000 0.193 325 E C 2.107 178.619 176.600 -0.147 0.000 0.988 325 E CA 1.329 57.689 56.400 -0.068 0.000 0.804 325 E CB -0.859 28.859 29.700 0.030 0.000 0.745 325 E HN 0.611 nan 8.360 nan 0.000 0.458 326 F N 1.092 120.893 119.950 -0.247 0.000 2.134 326 F HA -0.206 4.322 4.527 0.001 0.000 0.299 326 F C 2.179 177.756 175.800 -0.372 0.000 1.097 326 F CA 1.011 58.861 58.000 -0.251 0.000 1.264 326 F CB -0.115 38.820 39.000 -0.109 0.000 1.001 326 F HN -0.196 nan 8.300 nan 0.000 0.479 327 V N 0.984 120.680 119.914 -0.364 0.000 2.295 327 V HA -0.328 3.793 4.120 0.001 0.000 0.246 327 V C 2.505 178.407 176.094 -0.320 0.000 1.049 327 V CA 2.314 64.317 62.300 -0.495 0.000 1.024 327 V CB -0.849 30.729 31.823 -0.409 0.000 0.648 327 V HN 0.320 nan 8.190 nan 0.000 0.447 328 K N 0.285 120.403 120.400 -0.471 0.000 2.074 328 K HA -0.293 4.027 4.320 0.001 0.000 0.209 328 K C 2.323 178.846 176.600 -0.128 0.000 1.048 328 K CA 2.138 58.217 56.287 -0.346 0.000 0.926 328 K CB -0.191 32.005 32.500 -0.508 0.000 0.713 328 K HN 0.396 nan 8.250 nan 0.000 0.444 329 K N 0.490 120.765 120.400 -0.208 0.000 2.057 329 K HA -0.140 4.180 4.320 0.001 0.000 0.206 329 K C 1.954 178.459 176.600 -0.157 0.000 1.050 329 K CA 1.186 57.382 56.287 -0.151 0.000 0.935 329 K CB 0.100 32.478 32.500 -0.203 0.000 0.715 329 K HN -0.013 nan 8.250 nan 0.000 0.439 330 K N 0.238 120.410 120.400 -0.381 0.000 2.044 330 K HA -0.174 4.147 4.320 0.001 0.000 0.210 330 K C 2.065 178.635 176.600 -0.051 0.000 1.049 330 K CA 1.594 57.609 56.287 -0.454 0.000 0.927 330 K CB -0.505 31.331 32.500 -1.105 0.000 0.713 330 K HN 0.184 nan 8.250 nan 0.000 0.443 331 F N 1.718 121.688 119.950 0.032 0.000 2.186 331 F HA -0.112 4.416 4.527 0.001 0.000 0.299 331 F C 2.399 178.404 175.800 0.340 0.000 1.090 331 F CA 1.154 59.330 58.000 0.294 0.000 1.307 331 F CB -0.147 38.964 39.000 0.185 0.000 1.019 331 F HN 0.169 nan 8.300 nan 0.000 0.489 332 E N 0.113 120.575 120.200 0.435 0.000 2.031 332 E HA -0.230 4.121 4.350 0.001 0.000 0.193 332 E C 2.085 178.957 176.600 0.453 0.000 0.994 332 E CA 1.577 58.273 56.400 0.492 0.000 0.800 332 E CB -0.268 29.668 29.700 0.393 0.000 0.752 332 E HN 0.498 nan 8.360 nan 0.000 0.447 333 E N 0.533 120.917 120.200 0.307 0.000 2.118 333 E HA -0.212 4.139 4.350 0.001 0.000 0.195 333 E C 2.151 178.877 176.600 0.210 0.000 0.992 333 E CA 0.676 57.224 56.400 0.246 0.000 0.804 333 E CB -0.081 29.701 29.700 0.136 0.000 0.741 333 E HN 0.096 nan 8.360 nan 0.000 0.458 334 L N 0.305 121.671 121.223 0.239 0.000 2.046 334 L HA -0.198 4.143 4.340 0.001 0.000 0.208 334 L C 2.245 179.111 176.870 -0.005 0.000 1.077 334 L CA 1.657 56.592 54.840 0.159 0.000 0.747 334 L CB -0.603 41.618 42.059 0.269 0.000 0.896 334 L HN 0.134 nan 8.230 nan 0.000 0.432 335 Y N -1.005 119.225 120.300 -0.117 0.000 2.128 335 Y HA -0.343 4.207 4.550 0.001 0.000 0.284 335 Y C 2.194 177.747 175.900 -0.578 0.000 1.154 335 Y CA 2.205 59.959 58.100 -0.577 0.000 1.149 335 Y CB -0.506 37.272 38.460 -1.136 0.000 0.976 335 Y HN 0.278 nan 8.280 nan 0.000 0.505 336 Y N 0.302 120.531 120.300 -0.118 0.000 2.314 336 Y HA -0.186 4.365 4.550 0.001 0.000 0.293 336 Y C 2.766 178.545 175.900 -0.202 0.000 1.129 336 Y CA 1.578 59.584 58.100 -0.157 0.000 1.201 336 Y CB -0.764 37.716 38.460 0.033 0.000 0.999 336 Y HN 0.252 nan 8.280 nan 0.000 0.541 337 Q N 0.451 120.231 119.800 -0.033 0.000 2.181 337 Q HA -0.192 4.148 4.340 0.001 0.000 0.205 337 Q C 0.623 176.516 176.000 -0.178 0.000 0.980 337 Q CA 1.492 57.252 55.803 -0.072 0.000 0.862 337 Q CB -0.027 28.689 28.738 -0.037 0.000 0.905 337 Q HN 0.443 nan 8.270 nan 0.000 0.429 338 N N -0.088 118.414 118.700 -0.329 0.000 2.234 338 N HA 0.080 4.820 4.740 0.001 0.000 0.227 338 N C -0.942 174.271 175.510 -0.495 0.000 1.151 338 N CA 0.198 53.014 53.050 -0.390 0.000 0.865 338 N CB 1.400 39.629 38.487 -0.431 0.000 1.066 338 N HN -0.045 nan 8.380 nan 0.000 0.515 339 T N 0.688 114.939 114.554 -0.504 0.000 2.864 339 T HA 0.490 4.841 4.350 0.001 0.000 0.310 339 T C 0.271 174.815 174.700 -0.259 0.000 1.040 339 T CA -0.531 61.264 62.100 -0.510 0.000 0.977 339 T CB 1.704 70.050 68.868 -0.868 0.000 0.976 339 T HN 0.131 nan 8.240 nan 0.000 0.459 340 A N 4.871 127.572 122.820 -0.199 0.000 2.386 340 A HA 0.480 4.800 4.320 0.001 0.000 0.246 340 A C -1.162 176.377 177.584 -0.075 0.000 1.089 340 A CA -1.106 50.860 52.037 -0.118 0.000 0.790 340 A CB -0.081 18.855 19.000 -0.107 0.000 1.042 340 A HN 0.465 nan 8.150 nan 0.000 0.497 341 P HA -0.138 nan 4.420 nan 0.000 0.216 341 P C 0.439 177.731 177.300 -0.012 0.000 1.150 341 P CA 1.670 64.758 63.100 -0.020 0.000 0.837 341 P CB -0.072 31.619 31.700 -0.016 0.000 0.786 342 D N -1.488 118.899 120.400 -0.021 0.000 2.352 342 D HA -0.080 4.560 4.640 0.001 0.000 0.232 342 D C 1.267 177.564 176.300 -0.005 0.000 1.055 342 D CA 0.533 54.527 54.000 -0.011 0.000 0.891 342 D CB -0.491 40.301 40.800 -0.013 0.000 0.897 342 D HN 0.174 nan 8.370 nan 0.000 0.529 343 R N -0.786 119.705 120.500 -0.015 0.000 2.487 343 R HA 0.207 4.548 4.340 0.001 0.000 0.272 343 R C 1.639 177.953 176.300 0.025 0.000 0.928 343 R CA -0.080 56.018 56.100 -0.003 0.000 1.077 343 R CB 0.541 30.807 30.300 -0.056 0.000 1.265 343 R HN 0.046 nan 8.270 nan 0.000 0.537 344 V N 1.541 121.472 119.914 0.029 0.000 2.626 344 V HA -0.191 3.929 4.120 0.001 0.000 0.252 344 V C 0.802 176.988 176.094 0.154 0.000 1.067 344 V CA 2.012 64.365 62.300 0.088 0.000 1.081 344 V CB -0.051 31.825 31.823 0.088 0.000 0.686 344 V HN 0.224 nan 8.190 nan 0.000 0.468 345 D N 0.221 120.690 120.400 0.115 0.000 2.312 345 D HA -0.048 4.592 4.640 0.001 0.000 0.211 345 D C 1.285 177.667 176.300 0.137 0.000 0.964 345 D CA 0.330 54.400 54.000 0.117 0.000 0.877 345 D CB -0.243 40.605 40.800 0.079 0.000 0.924 345 D HN 0.657 nan 8.370 nan 0.000 0.515 346 R N 0.497 121.092 120.500 0.159 0.000 2.734 346 R HA 0.166 4.507 4.340 0.001 0.000 0.266 346 R C -0.056 176.371 176.300 0.212 0.000 1.044 346 R CA -0.422 55.785 56.100 0.179 0.000 1.128 346 R CB 0.472 30.906 30.300 0.224 0.000 1.010 346 R HN -0.257 nan 8.270 nan 0.000 0.461 347 V N 2.874 122.891 119.914 0.172 0.000 2.585 347 V HA 0.070 4.190 4.120 0.001 0.000 0.296 347 V C -0.219 176.013 176.094 0.230 0.000 1.035 347 V CA 0.326 62.719 62.300 0.156 0.000 1.084 347 V CB -0.161 31.716 31.823 0.091 0.000 0.953 347 V HN 0.598 nan 8.190 nan 0.000 0.483 348 F N 6.175 126.092 119.950 -0.056 0.000 2.536 348 F HA 0.684 5.212 4.527 0.001 0.000 0.322 348 F C -0.461 175.231 175.800 -0.181 0.000 1.144 348 F CA -0.945 56.914 58.000 -0.235 0.000 0.924 348 F CB 1.343 39.852 39.000 -0.819 0.000 1.181 348 F HN 0.283 nan 8.300 nan 0.000 0.438 349 K N 7.500 127.512 120.400 -0.646 0.000 2.468 349 K HA 0.552 4.873 4.320 0.001 0.000 0.252 349 K C -1.185 174.932 176.600 -0.805 0.000 0.932 349 K CA -0.515 55.350 56.287 -0.703 0.000 0.794 349 K CB 2.789 35.076 32.500 -0.355 0.000 1.241 349 K HN 0.684 nan 8.250 nan 0.000 0.428 350 I N 2.807 122.856 120.570 -0.868 0.000 2.493 350 I HA 0.405 4.576 4.170 0.001 0.000 0.298 350 I C -0.931 174.785 176.117 -0.668 0.000 0.998 350 I CA -0.989 59.969 61.300 -0.569 0.000 1.137 350 I CB 1.079 38.827 38.000 -0.421 0.000 1.310 350 I HN 0.424 nan 8.210 nan 0.000 0.445 351 Y N 3.824 124.077 120.300 -0.077 0.000 2.442 351 Y HA 0.442 4.993 4.550 0.001 0.000 0.344 351 Y C -0.054 175.736 175.900 -0.184 0.000 0.976 351 Y CA -0.853 57.155 58.100 -0.152 0.000 1.040 351 Y CB 1.616 39.927 38.460 -0.248 0.000 1.228 351 Y HN 0.429 nan 8.280 nan 0.000 0.451 352 R N 2.346 122.791 120.500 -0.092 0.000 2.267 352 R HA 0.442 4.782 4.340 0.001 0.000 0.319 352 R C -0.810 175.330 176.300 -0.267 0.000 1.067 352 R CA 0.023 55.985 56.100 -0.231 0.000 0.936 352 R CB 0.472 30.399 30.300 -0.620 0.000 1.006 352 R HN 0.886 nan 8.270 nan 0.000 0.452 353 T N 0.227 114.666 114.554 -0.192 0.000 2.893 353 T HA 0.335 4.686 4.350 0.001 0.000 0.293 353 T C -0.561 174.113 174.700 -0.043 0.000 1.027 353 T CA -0.711 61.268 62.100 -0.201 0.000 0.988 353 T CB 2.037 70.681 68.868 -0.374 0.000 1.043 353 T HN 0.345 nan 8.240 nan 0.000 0.461 354 T N 2.533 117.062 114.554 -0.041 0.000 2.788 354 T HA 0.583 4.934 4.350 0.001 0.000 0.296 354 T C 1.436 176.099 174.700 -0.062 0.000 1.009 354 T CA -0.229 61.869 62.100 -0.004 0.000 0.949 354 T CB 1.029 69.916 68.868 0.031 0.000 0.946 354 T HN 0.899 nan 8.240 nan 0.000 0.453 355 A N 3.512 126.300 122.820 -0.053 0.000 2.070 355 A HA 0.041 4.362 4.320 0.001 0.000 0.220 355 A C 1.910 179.429 177.584 -0.109 0.000 1.159 355 A CA 1.192 53.193 52.037 -0.061 0.000 0.656 355 A CB -0.519 18.470 19.000 -0.019 0.000 0.800 355 A HN 0.819 nan 8.150 nan 0.000 0.453 356 L N -0.583 120.548 121.223 -0.153 0.000 2.270 356 L HA 0.020 4.360 4.340 0.001 0.000 0.210 356 L C 0.727 177.503 176.870 -0.157 0.000 1.104 356 L CA 0.238 54.947 54.840 -0.219 0.000 0.804 356 L CB -0.350 41.495 42.059 -0.357 0.000 0.937 356 L HN 0.200 nan 8.230 nan 0.000 0.450 357 D N 0.853 121.184 120.400 -0.114 0.000 2.348 357 D HA -0.019 4.622 4.640 0.001 0.000 0.259 357 D C 1.026 177.271 176.300 -0.092 0.000 1.296 357 D CA 0.284 54.232 54.000 -0.086 0.000 0.931 357 D CB 0.991 41.754 40.800 -0.061 0.000 1.067 357 D HN 0.222 nan 8.370 nan 0.000 0.503 358 Q N 2.661 122.405 119.800 -0.094 0.000 2.061 358 Q HA -0.235 4.106 4.340 0.001 0.000 0.204 358 Q C 1.497 177.440 176.000 -0.095 0.000 0.984 358 Q CA 1.430 57.171 55.803 -0.102 0.000 0.846 358 Q CB 0.129 28.805 28.738 -0.104 0.000 0.902 358 Q HN 0.244 nan 8.270 nan 0.000 0.421 359 K N 0.883 121.236 120.400 -0.078 0.000 2.057 359 K HA -0.103 4.217 4.320 0.001 0.000 0.206 359 K C 1.843 178.404 176.600 -0.066 0.000 1.050 359 K CA 0.711 56.957 56.287 -0.068 0.000 0.935 359 K CB -0.350 32.117 32.500 -0.054 0.000 0.715 359 K HN 0.155 nan 8.250 nan 0.000 0.439 360 L N 0.241 121.420 121.223 -0.074 0.000 2.017 360 L HA -0.151 4.189 4.340 0.001 0.000 0.208 360 L C 2.055 178.860 176.870 -0.109 0.000 1.073 360 L CA 1.656 56.442 54.840 -0.090 0.000 0.745 360 L CB -0.360 41.641 42.059 -0.096 0.000 0.894 360 L HN 0.173 nan 8.230 nan 0.000 0.432 361 V N -1.972 117.879 119.914 -0.106 0.000 2.626 361 V HA -0.253 3.868 4.120 0.001 0.000 0.252 361 V C 2.468 178.556 176.094 -0.009 0.000 1.067 361 V CA 2.039 64.282 62.300 -0.094 0.000 1.081 361 V CB -0.806 30.970 31.823 -0.079 0.000 0.686 361 V HN 0.558 nan 8.190 nan 0.000 0.468 362 K N 0.742 121.131 120.400 -0.017 0.000 2.026 362 K HA -0.251 4.070 4.320 0.001 0.000 0.208 362 K C 2.422 179.062 176.600 0.067 0.000 1.048 362 K CA 2.146 58.455 56.287 0.037 0.000 0.929 362 K CB -0.315 32.160 32.500 -0.042 0.000 0.713 362 K HN 0.594 nan 8.250 nan 0.000 0.439 363 K N -0.090 120.310 120.400 -0.001 0.000 2.009 363 K HA -0.137 4.183 4.320 0.001 0.000 0.210 363 K C 1.910 178.488 176.600 -0.037 0.000 1.049 363 K CA 2.151 58.430 56.287 -0.014 0.000 0.929 363 K CB -0.225 32.251 32.500 -0.040 0.000 0.714 363 K HN 0.173 nan 8.250 nan 0.000 0.440 364 T N 0.883 115.375 114.554 -0.104 0.000 2.635 364 T HA -0.199 4.151 4.350 0.001 0.000 0.267 364 T C 1.515 176.085 174.700 -0.218 0.000 1.040 364 T CA 1.736 63.685 62.100 -0.252 0.000 1.156 364 T CB -0.496 68.112 68.868 -0.433 0.000 0.863 364 T HN 0.273 nan 8.240 nan 0.000 0.430 365 F N 1.987 121.841 119.950 -0.159 0.000 2.171 365 F HA -0.031 4.497 4.527 0.001 0.000 0.300 365 F C 2.243 178.007 175.800 -0.060 0.000 1.090 365 F CA 1.125 59.069 58.000 -0.094 0.000 1.293 365 F CB -0.173 38.818 39.000 -0.015 0.000 1.013 365 F HN 0.004 nan 8.300 nan 0.000 0.486 366 K N 0.120 120.558 120.400 0.062 0.000 2.026 366 K HA -0.180 4.141 4.320 0.001 0.000 0.208 366 K C 2.099 178.653 176.600 -0.077 0.000 1.048 366 K CA 1.753 58.054 56.287 0.024 0.000 0.929 366 K CB -0.537 32.015 32.500 0.087 0.000 0.713 366 K HN 0.339 nan 8.250 nan 0.000 0.439 367 L N 0.697 121.873 121.223 -0.079 0.000 2.042 367 L HA -0.208 4.132 4.340 0.001 0.000 0.210 367 L C 2.420 179.242 176.870 -0.080 0.000 1.076 367 L CA 0.926 55.748 54.840 -0.030 0.000 0.749 367 L CB -0.568 41.541 42.059 0.084 0.000 0.893 367 L HN -0.010 nan 8.230 nan 0.000 0.432 368 V N 0.115 119.862 119.914 -0.278 0.000 2.295 368 V HA -0.336 3.784 4.120 0.001 0.000 0.246 368 V C 2.240 178.132 176.094 -0.336 0.000 1.049 368 V CA 2.225 64.319 62.300 -0.343 0.000 1.024 368 V CB -0.493 30.972 31.823 -0.595 0.000 0.648 368 V HN 0.510 nan 8.190 nan 0.000 0.447 369 D N 0.482 120.614 120.400 -0.446 0.000 2.104 369 D HA -0.248 4.392 4.640 0.001 0.000 0.194 369 D C 2.188 178.455 176.300 -0.055 0.000 0.994 369 D CA 1.879 55.743 54.000 -0.227 0.000 0.830 369 D CB -0.165 40.548 40.800 -0.144 0.000 0.959 369 D HN 0.743 nan 8.370 nan 0.000 0.452 370 E N -1.189 118.982 120.200 -0.048 0.000 2.274 370 E HA -0.088 4.263 4.350 0.001 0.000 0.194 370 E C 1.779 178.377 176.600 -0.003 0.000 0.996 370 E CA 1.041 57.436 56.400 -0.009 0.000 0.840 370 E CB -0.309 29.392 29.700 0.002 0.000 0.772 370 E HN 0.140 nan 8.360 nan 0.000 0.491 371 T N 1.775 116.324 114.554 -0.008 0.000 2.737 371 T HA -0.028 4.322 4.350 0.001 0.000 0.265 371 T C 1.854 176.558 174.700 0.007 0.000 1.038 371 T CA 0.906 63.011 62.100 0.009 0.000 1.144 371 T CB -0.145 68.744 68.868 0.035 0.000 0.866 371 T HN 0.117 nan 8.240 nan 0.000 0.434 372 L N 0.190 121.411 121.223 -0.003 0.000 2.141 372 L HA -0.006 4.334 4.340 0.001 0.000 0.209 372 L C 2.870 179.754 176.870 0.023 0.000 1.094 372 L CA 1.215 56.066 54.840 0.017 0.000 0.763 372 L CB -0.360 41.724 42.059 0.040 0.000 0.908 372 L HN 0.130 nan 8.230 nan 0.000 0.437 373 R N -0.411 120.100 120.500 0.020 0.000 2.093 373 R HA -0.051 4.290 4.340 0.001 0.000 0.224 373 R C 2.384 178.687 176.300 0.005 0.000 1.101 373 R CA 0.732 56.837 56.100 0.008 0.000 0.979 373 R CB -0.120 30.185 30.300 0.007 0.000 0.877 373 R HN 0.242 nan 8.270 nan 0.000 0.441 374 R N 0.075 120.580 120.500 0.008 0.000 2.159 374 R HA -0.062 4.279 4.340 0.001 0.000 0.237 374 R C 2.034 178.340 176.300 0.010 0.000 1.131 374 R CA 1.127 57.232 56.100 0.008 0.000 0.982 374 R CB 0.068 30.373 30.300 0.009 0.000 0.868 374 R HN 0.049 nan 8.270 nan 0.000 0.453 375 R N -0.502 120.006 120.500 0.013 0.000 2.189 375 R HA 0.036 4.376 4.340 0.001 0.000 0.203 375 R C 1.619 177.926 176.300 0.012 0.000 1.012 375 R CA 0.566 56.676 56.100 0.017 0.000 1.015 375 R CB -0.589 29.726 30.300 0.024 0.000 0.938 375 R HN 0.173 nan 8.270 nan 0.000 0.472 376 N N 1.402 120.105 118.700 0.006 0.000 2.205 376 N HA -0.160 4.581 4.740 0.001 0.000 0.186 376 N C 1.519 177.028 175.510 -0.002 0.000 1.015 376 N CA 0.790 53.839 53.050 -0.001 0.000 0.862 376 N CB -0.088 38.392 38.487 -0.011 0.000 0.986 376 N HN 0.070 nan 8.380 nan 0.000 0.429 377 L N -0.255 120.968 121.223 0.000 0.000 2.240 377 L HA 0.173 4.514 4.340 0.001 0.000 0.211 377 L C 1.800 178.673 176.870 0.004 0.000 1.106 377 L CA 1.046 55.886 54.840 0.000 0.000 0.793 377 L CB -0.594 41.465 42.059 0.001 0.000 0.927 377 L HN 0.250 nan 8.230 nan 0.000 0.446 378 L N -0.465 120.763 121.223 0.008 0.000 2.240 378 L HA -0.085 4.255 4.340 0.001 0.000 0.211 378 L C 2.485 179.362 176.870 0.012 0.000 1.106 378 L CA 1.422 56.269 54.840 0.011 0.000 0.793 378 L CB -0.447 41.622 42.059 0.016 0.000 0.927 378 L HN 0.532 nan 8.230 nan 0.000 0.446 379 E N -0.072 120.134 120.200 0.011 0.000 2.046 379 E HA 0.082 4.433 4.350 0.001 0.000 0.190 379 E C 0.880 177.485 176.600 0.007 0.000 0.982 379 E CA 0.829 57.236 56.400 0.011 0.000 0.800 379 E CB -0.104 29.603 29.700 0.011 0.000 0.756 379 E HN 0.388 nan 8.360 nan 0.000 0.449 380 A N 0.000 122.822 122.820 0.004 0.000 2.254 380 A HA 0.000 4.321 4.320 0.001 0.000 0.244 380 A CA 0.000 52.038 52.037 0.002 0.000 0.836 380 A CB 0.000 19.000 19.000 0.001 0.000 0.831 380 A HN 0.000 nan 8.150 nan 0.000 0.486