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 1unf_1_X DATA FIRST_RESID 14 DATA SEQUENCE KVNAKFELKP PPYPLNGLEP VMSQQTLEFH WGKHHRTYVE NLKKQVXXTE DATA SEQUENCE LDGKSLEEII VTAYNKGDIL PAFNNAAQVW NHDFFWECMK PGGGGKPSGE DATA SEQUENCE LLELIERDFG SFEKFLDEFK AAAATQFGSG WAWLAYKASK LDXXXXXXXX DATA SEQUENCE XADEDNKLVV IKSPNAVNPL VWGGYYPLLT IDVWEHAYYL DFQNRRPDYI DATA SEQUENCE SVFMDKLVSW DAVSSRLEQA KALSA 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 14 K HA 0.000 nan 4.320 nan 0.000 0.191 14 K C 0.000 176.731 176.600 0.219 0.000 0.988 14 K CA 0.000 56.408 56.287 0.202 0.000 0.838 14 K CB 0.000 32.588 32.500 0.147 0.000 1.064 15 V N 1.649 121.648 119.914 0.142 0.000 3.230 15 V HA 0.074 4.193 4.120 -0.002 0.000 0.302 15 V C 0.167 176.314 176.094 0.087 0.000 1.158 15 V CA 0.410 62.760 62.300 0.082 0.000 1.279 15 V CB 0.113 31.975 31.823 0.065 0.000 0.983 15 V HN 0.539 nan 8.190 nan 0.000 0.506 16 N N 2.139 120.812 118.700 -0.045 0.000 3.052 16 N HA 0.375 5.114 4.740 -0.002 0.000 0.302 16 N C 0.626 176.157 175.510 0.036 0.000 1.332 16 N CA 0.493 53.473 53.050 -0.117 0.000 1.129 16 N CB 0.797 39.156 38.487 -0.213 0.000 1.436 16 N HN 0.936 nan 8.380 nan 0.000 0.536 17 A N 1.166 124.060 122.820 0.123 0.000 3.951 17 A HA 0.139 4.458 4.320 -0.002 0.000 0.167 17 A C 0.820 178.474 177.584 0.117 0.000 1.664 17 A CA 0.448 52.544 52.037 0.099 0.000 1.093 17 A CB 0.081 19.137 19.000 0.093 0.000 1.149 17 A HN 0.175 nan 8.150 nan 0.000 0.424 18 K N 0.769 121.232 120.400 0.106 0.000 2.307 18 K HA 0.196 4.515 4.320 -0.002 0.000 0.240 18 K C -0.957 175.727 176.600 0.139 0.000 1.214 18 K CA -0.203 56.152 56.287 0.114 0.000 1.149 18 K CB -0.466 32.076 32.500 0.070 0.000 1.668 18 K HN 0.402 nan 8.250 nan 0.000 0.314 19 F N 1.892 121.853 119.950 0.019 0.000 2.629 19 F HA -0.093 4.434 4.527 -0.001 0.000 0.377 19 F C 0.499 176.307 175.800 0.013 0.000 1.101 19 F CA 0.545 58.560 58.000 0.025 0.000 1.301 19 F CB 0.465 39.485 39.000 0.034 0.000 1.062 19 F HN 0.310 nan 8.300 nan 0.000 0.583 20 E N 3.755 123.664 120.200 -0.485 0.000 2.336 20 E HA 0.407 4.756 4.350 -0.002 0.000 0.267 20 E C -1.611 174.646 176.600 -0.573 0.000 0.906 20 E CA -1.106 55.069 56.400 -0.375 0.000 0.781 20 E CB 1.537 31.119 29.700 -0.196 0.000 1.261 20 E HN 0.634 nan 8.360 nan 0.000 0.436 21 L N 2.513 123.514 121.223 -0.371 0.000 2.559 21 L HA 0.083 4.422 4.340 -0.002 0.000 0.274 21 L C -0.210 176.560 176.870 -0.166 0.000 1.205 21 L CA 0.831 55.466 54.840 -0.341 0.000 0.907 21 L CB 0.112 41.909 42.059 -0.436 0.000 1.153 21 L HN 0.344 nan 8.230 nan 0.000 0.490 22 K N 7.210 127.553 120.400 -0.096 0.000 2.258 22 K HA 0.388 4.707 4.320 -0.002 0.000 0.284 22 K C -2.408 174.329 176.600 0.228 0.000 1.051 22 K CA -1.716 54.592 56.287 0.034 0.000 0.923 22 K CB 0.941 33.462 32.500 0.034 0.000 1.046 22 K HN 0.432 nan 8.250 nan 0.000 0.474 23 P HA 0.175 nan 4.420 nan 0.000 0.272 23 P C -2.567 174.409 177.300 -0.539 0.000 1.240 23 P CA -1.199 61.687 63.100 -0.356 0.000 0.791 23 P CB -0.049 31.398 31.700 -0.422 0.000 0.978 24 P HA 0.152 nan 4.420 nan 0.000 0.272 24 P C -2.008 174.752 177.300 -0.900 0.000 1.230 24 P CA -1.542 60.963 63.100 -0.992 0.000 0.788 24 P CB -0.852 29.960 31.700 -1.479 0.000 0.949 25 P HA 0.087 nan 4.420 nan 0.000 0.259 25 P C -1.042 176.014 177.300 -0.406 0.000 1.480 25 P CA 0.401 63.201 63.100 -0.500 0.000 0.842 25 P CB -0.723 30.832 31.700 -0.242 0.000 1.513 26 Y N -3.984 116.189 120.300 -0.213 0.000 2.656 26 Y HA 0.682 5.231 4.550 -0.002 0.000 0.334 26 Y C -3.009 172.739 175.900 -0.254 0.000 1.179 26 Y CA -3.771 54.214 58.100 -0.192 0.000 1.050 26 Y CB -0.521 37.846 38.460 -0.154 0.000 1.308 26 Y HN -0.342 nan 8.280 nan 0.000 0.456 27 P HA 0.223 nan 4.420 nan 0.000 0.270 27 P C 0.711 177.983 177.300 -0.047 0.000 1.223 27 P CA -0.374 62.675 63.100 -0.084 0.000 0.785 27 P CB 0.923 32.591 31.700 -0.052 0.000 0.923 28 L N 0.924 122.066 121.223 -0.136 0.000 2.362 28 L HA -0.131 4.208 4.340 -0.002 0.000 0.219 28 L C 1.368 178.226 176.870 -0.020 0.000 1.134 28 L CA 1.208 55.983 54.840 -0.109 0.000 0.807 28 L CB -0.884 41.097 42.059 -0.131 0.000 0.927 28 L HN 0.493 nan 8.230 nan 0.000 0.447 29 N N -0.057 118.631 118.700 -0.019 0.000 2.276 29 N HA -0.007 4.732 4.740 -0.002 0.000 0.212 29 N C 1.405 176.902 175.510 -0.022 0.000 1.127 29 N CA 0.555 53.601 53.050 -0.006 0.000 0.834 29 N CB -0.242 38.241 38.487 -0.007 0.000 1.014 29 N HN 0.059 nan 8.380 nan 0.000 0.491 30 G N 0.056 108.840 108.800 -0.028 0.000 2.509 30 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.218 30 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.218 30 G C 1.031 175.824 174.900 -0.179 0.000 1.124 30 G CA 0.295 45.343 45.100 -0.086 0.000 0.776 30 G HN 0.383 nan 8.290 nan 0.000 0.547 31 L N 0.199 121.331 121.223 -0.153 0.000 2.728 31 L HA 0.257 4.596 4.340 -0.002 0.000 0.238 31 L C 0.254 177.101 176.870 -0.039 0.000 1.143 31 L CA -0.352 54.397 54.840 -0.152 0.000 0.937 31 L CB 0.155 42.116 42.059 -0.164 0.000 1.225 31 L HN 0.029 nan 8.230 nan 0.000 0.507 32 E N 2.417 122.607 120.200 -0.017 0.000 2.442 32 E HA -0.004 4.345 4.350 -0.002 0.000 0.262 32 E C -1.415 175.184 176.600 -0.002 0.000 1.004 32 E CA -0.631 55.773 56.400 0.008 0.000 0.928 32 E CB 0.695 30.399 29.700 0.006 0.000 0.937 32 E HN 0.080 nan 8.360 nan 0.000 0.446 33 P HA 0.098 nan 4.420 nan 0.000 0.261 33 P C 0.906 178.238 177.300 0.054 0.000 1.352 33 P CA 0.101 63.216 63.100 0.026 0.000 0.891 33 P CB 0.451 32.159 31.700 0.014 0.000 1.383 34 V N -0.365 119.596 119.914 0.078 0.000 2.407 34 V HA 0.043 4.162 4.120 -0.002 0.000 0.245 34 V C 1.499 177.745 176.094 0.253 0.000 1.041 34 V CA 1.262 63.656 62.300 0.157 0.000 1.040 34 V CB -0.379 31.526 31.823 0.136 0.000 0.671 34 V HN 0.179 nan 8.190 nan 0.000 0.455 35 M N 0.880 120.607 119.600 0.213 0.000 2.134 35 M HA 0.408 4.887 4.480 -0.002 0.000 0.310 35 M C 0.112 176.534 176.300 0.202 0.000 0.966 35 M CA -0.377 55.098 55.300 0.290 0.000 0.922 35 M CB 1.622 34.435 32.600 0.357 0.000 1.537 35 M HN 0.313 nan 8.290 nan 0.000 0.424 36 S N 2.858 118.677 115.700 0.198 0.000 2.585 36 S HA 0.077 4.546 4.470 -0.002 0.000 0.273 36 S C 0.754 175.451 174.600 0.161 0.000 1.339 36 S CA -0.410 57.877 58.200 0.145 0.000 1.028 36 S CB 1.344 64.619 63.200 0.125 0.000 0.906 36 S HN 0.945 nan 8.310 nan 0.000 0.528 37 Q N 0.554 120.422 119.800 0.113 0.000 2.152 37 Q HA -0.267 4.072 4.340 -0.002 0.000 0.206 37 Q C 2.206 178.295 176.000 0.148 0.000 0.985 37 Q CA 1.866 57.729 55.803 0.100 0.000 0.863 37 Q CB -0.229 28.544 28.738 0.058 0.000 0.904 37 Q HN 0.933 nan 8.270 nan 0.000 0.422 38 Q N -0.661 119.249 119.800 0.183 0.000 2.061 38 Q HA -0.169 4.171 4.340 -0.002 0.000 0.204 38 Q C 1.852 178.105 176.000 0.423 0.000 0.984 38 Q CA 2.050 58.021 55.803 0.280 0.000 0.846 38 Q CB -0.033 28.866 28.738 0.269 0.000 0.902 38 Q HN 0.403 nan 8.270 nan 0.000 0.421 39 T N 1.828 116.601 114.554 0.366 0.000 2.684 39 T HA -0.149 4.200 4.350 -0.002 0.000 0.267 39 T C 1.814 176.827 174.700 0.522 0.000 1.036 39 T CA 1.164 63.530 62.100 0.443 0.000 1.148 39 T CB -0.209 68.901 68.868 0.403 0.000 0.863 39 T HN 0.228 nan 8.240 nan 0.000 0.436 40 L N 0.862 122.323 121.223 0.395 0.000 2.012 40 L HA -0.148 4.191 4.340 -0.002 0.000 0.210 40 L C 2.610 179.663 176.870 0.305 0.000 1.073 40 L CA 1.937 56.956 54.840 0.299 0.000 0.748 40 L CB -0.979 41.132 42.059 0.088 0.000 0.891 40 L HN 0.437 nan 8.230 nan 0.000 0.431 41 E N -0.610 119.718 120.200 0.213 0.000 2.077 41 E HA -0.220 4.129 4.350 -0.002 0.000 0.193 41 E C 2.135 178.743 176.600 0.013 0.000 0.989 41 E CA 1.331 57.778 56.400 0.079 0.000 0.800 41 E CB -0.126 29.522 29.700 -0.087 0.000 0.746 41 E HN 0.352 nan 8.360 nan 0.000 0.452 42 F N -0.410 119.692 119.950 0.252 0.000 2.098 42 F HA -0.116 4.410 4.527 -0.001 0.000 0.294 42 F C 2.449 178.513 175.800 0.439 0.000 1.107 42 F CA 1.554 59.715 58.000 0.268 0.000 1.234 42 F CB -0.365 38.786 39.000 0.251 0.000 1.002 42 F HN 0.131 nan 8.300 nan 0.000 0.472 43 H N -2.011 117.411 119.070 0.587 0.000 2.307 43 H HA -0.234 4.321 4.556 -0.001 0.000 0.303 43 H C 2.175 177.910 175.328 0.678 0.000 1.073 43 H CA 1.554 57.952 56.048 0.582 0.000 1.338 43 H CB -0.232 29.974 29.762 0.741 0.000 1.389 43 H HN 0.382 nan 8.280 nan 0.000 0.503 44 W N 1.161 122.790 121.300 0.547 0.000 2.444 44 W HA 0.038 4.697 4.660 -0.001 0.000 0.308 44 W C 2.566 179.171 176.519 0.143 0.000 1.183 44 W CA 1.681 59.228 57.345 0.336 0.000 1.340 44 W CB -0.710 28.626 29.460 -0.206 0.000 1.138 44 W HN 0.164 nan 8.180 nan 0.000 0.510 45 G N -0.071 108.785 108.800 0.093 0.000 2.484 45 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.218 45 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.218 45 G C 1.300 176.037 174.900 -0.272 0.000 1.130 45 G CA 1.128 46.061 45.100 -0.279 0.000 0.784 45 G HN 0.197 nan 8.290 nan 0.000 0.543 46 K N -0.977 119.356 120.400 -0.110 0.000 2.324 46 K HA 0.262 4.581 4.320 -0.002 0.000 0.222 46 K C 2.208 178.676 176.600 -0.221 0.000 1.107 46 K CA 0.104 56.291 56.287 -0.167 0.000 0.873 46 K CB -0.366 32.064 32.500 -0.117 0.000 1.270 46 K HN 0.128 nan 8.250 nan 0.000 0.456 47 H N -0.201 118.792 119.070 -0.129 0.000 2.267 47 H HA -0.142 4.413 4.556 -0.002 0.000 0.297 47 H C 2.138 177.265 175.328 -0.335 0.000 1.080 47 H CA 2.152 58.003 56.048 -0.329 0.000 1.278 47 H CB -0.241 29.304 29.762 -0.361 0.000 1.365 47 H HN 0.370 nan 8.280 nan 0.000 0.489 48 H N 0.777 119.805 119.070 -0.070 0.000 2.321 48 H HA -0.097 4.458 4.556 -0.002 0.000 0.300 48 H C 2.742 178.004 175.328 -0.110 0.000 1.087 48 H CA 1.075 57.106 56.048 -0.029 0.000 1.319 48 H CB 0.237 30.066 29.762 0.112 0.000 1.379 48 H HN 0.109 nan 8.280 nan 0.000 0.501 49 R N -0.141 120.219 120.500 -0.232 0.000 2.103 49 R HA -0.146 4.193 4.340 -0.002 0.000 0.242 49 R C 2.083 178.280 176.300 -0.171 0.000 1.142 49 R CA 2.117 58.022 56.100 -0.325 0.000 0.960 49 R CB -0.280 29.766 30.300 -0.424 0.000 0.858 49 R HN 0.319 nan 8.270 nan 0.000 0.439 50 T N 0.099 114.529 114.554 -0.206 0.000 2.777 50 T HA -0.129 4.220 4.350 -0.002 0.000 0.266 50 T C 1.342 175.974 174.700 -0.114 0.000 1.040 50 T CA 1.453 63.427 62.100 -0.209 0.000 1.141 50 T CB -0.374 68.299 68.868 -0.326 0.000 0.868 50 T HN 0.276 nan 8.240 nan 0.000 0.444 51 Y N 1.249 121.554 120.300 0.007 0.000 2.151 51 Y HA -0.147 4.402 4.550 -0.002 0.000 0.284 51 Y C 2.572 178.527 175.900 0.091 0.000 1.166 51 Y CA 0.182 58.313 58.100 0.052 0.000 1.163 51 Y CB -1.302 37.200 38.460 0.069 0.000 0.974 51 Y HN 0.022 nan 8.280 nan 0.000 0.511 52 V N -0.046 120.026 119.914 0.263 0.000 2.261 52 V HA -0.277 3.842 4.120 -0.002 0.000 0.246 52 V C 2.126 178.322 176.094 0.171 0.000 1.047 52 V CA 2.121 64.578 62.300 0.261 0.000 1.015 52 V CB -0.566 31.348 31.823 0.152 0.000 0.642 52 V HN 0.393 nan 8.190 nan 0.000 0.446 53 E N 0.197 120.439 120.200 0.071 0.000 2.051 53 E HA -0.215 4.134 4.350 -0.002 0.000 0.192 53 E C 2.120 178.750 176.600 0.051 0.000 0.991 53 E CA 1.450 57.873 56.400 0.038 0.000 0.799 53 E CB -0.207 29.481 29.700 -0.020 0.000 0.748 53 E HN 0.558 nan 8.360 nan 0.000 0.449 54 N N 0.766 119.499 118.700 0.055 0.000 2.188 54 N HA -0.134 4.605 4.740 -0.002 0.000 0.184 54 N C 1.863 177.417 175.510 0.073 0.000 1.018 54 N CA 0.566 53.652 53.050 0.061 0.000 0.858 54 N CB -0.292 38.237 38.487 0.071 0.000 0.989 54 N HN 0.092 nan 8.380 nan 0.000 0.426 55 L N 1.822 123.104 121.223 0.097 0.000 2.017 55 L HA -0.122 4.217 4.340 -0.002 0.000 0.208 55 L C 1.810 178.699 176.870 0.032 0.000 1.073 55 L CA 1.792 56.669 54.840 0.060 0.000 0.745 55 L CB -0.466 41.624 42.059 0.052 0.000 0.894 55 L HN -0.010 nan 8.230 nan 0.000 0.432 56 K N -0.440 119.997 120.400 0.062 0.000 2.103 56 K HA -0.214 4.105 4.320 -0.002 0.000 0.207 56 K C 2.108 178.730 176.600 0.036 0.000 1.048 56 K CA 1.851 58.171 56.287 0.055 0.000 0.930 56 K CB -0.200 32.362 32.500 0.103 0.000 0.716 56 K HN 0.368 nan 8.250 nan 0.000 0.444 57 K N 0.875 121.297 120.400 0.036 0.000 2.057 57 K HA -0.161 4.158 4.320 -0.002 0.000 0.206 57 K C 2.223 178.838 176.600 0.024 0.000 1.050 57 K CA 1.419 57.722 56.287 0.027 0.000 0.935 57 K CB -0.010 32.505 32.500 0.026 0.000 0.715 57 K HN 0.235 nan 8.250 nan 0.000 0.439 58 Q N 0.299 120.115 119.800 0.027 0.000 2.167 58 Q HA -0.038 4.301 4.340 -0.002 0.000 0.202 58 Q C 0.878 176.885 176.000 0.013 0.000 0.970 58 Q CA 0.626 56.443 55.803 0.024 0.000 0.855 58 Q CB 0.154 28.911 28.738 0.032 0.000 0.911 58 Q HN 0.039 nan 8.270 nan 0.000 0.438 63 E N 0.403 120.605 120.200 0.003 0.000 2.409 63 E HA 0.096 4.445 4.350 -0.002 0.000 0.198 63 E C 1.642 178.241 176.600 -0.001 0.000 1.024 63 E CA 1.116 57.517 56.400 0.002 0.000 0.861 63 E CB -0.606 29.096 29.700 0.003 0.000 0.788 63 E HN 0.634 nan 8.360 nan 0.000 0.521 64 L N 0.127 121.348 121.223 -0.004 0.000 2.477 64 L HA 0.131 4.470 4.340 -0.002 0.000 0.220 64 L C 1.154 178.012 176.870 -0.020 0.000 1.106 64 L CA -0.213 54.619 54.840 -0.013 0.000 0.851 64 L CB 0.250 42.300 42.059 -0.016 0.000 0.994 64 L HN 0.178 nan 8.230 nan 0.000 0.462 65 D N 1.367 121.759 120.400 -0.012 0.000 2.520 65 D HA 0.026 4.665 4.640 -0.002 0.000 0.243 65 D C 1.228 177.524 176.300 -0.007 0.000 1.160 65 D CA 1.485 55.479 54.000 -0.010 0.000 0.877 65 D CB 0.949 41.749 40.800 0.001 0.000 1.150 65 D HN 0.344 nan 8.370 nan 0.000 0.494 66 G N 3.463 112.257 108.800 -0.010 0.000 2.162 66 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.260 66 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.260 66 G C 0.510 175.409 174.900 -0.002 0.000 0.976 66 G CA 0.508 45.610 45.100 0.003 0.000 0.655 66 G HN 0.575 nan 8.290 nan 0.000 0.533 67 K N 0.772 121.161 120.400 -0.019 0.000 2.107 67 K HA 0.534 4.853 4.320 -0.002 0.000 0.251 67 K C 1.167 177.750 176.600 -0.028 0.000 1.012 67 K CA 0.230 56.506 56.287 -0.018 0.000 0.920 67 K CB 0.867 33.354 32.500 -0.022 0.000 1.033 67 K HN 0.437 nan 8.250 nan 0.000 0.478 68 S N 0.817 116.510 115.700 -0.011 0.000 2.603 68 S HA 0.039 4.508 4.470 -0.002 0.000 0.268 68 S C 1.121 175.702 174.600 -0.031 0.000 1.317 68 S CA -0.635 57.565 58.200 0.001 0.000 1.012 68 S CB 0.720 63.940 63.200 0.032 0.000 0.926 68 S HN 0.550 nan 8.310 nan 0.000 0.539 69 L N 1.610 122.827 121.223 -0.009 0.000 2.012 69 L HA -0.020 4.319 4.340 -0.002 0.000 0.210 69 L C 2.371 179.211 176.870 -0.049 0.000 1.073 69 L CA 2.033 56.861 54.840 -0.021 0.000 0.748 69 L CB -1.463 40.675 42.059 0.132 0.000 0.891 69 L HN 0.891 nan 8.230 nan 0.000 0.431 70 E N -0.831 119.345 120.200 -0.040 0.000 2.150 70 E HA -0.206 4.143 4.350 -0.002 0.000 0.193 70 E C 2.139 178.658 176.600 -0.135 0.000 0.985 70 E CA 1.134 57.427 56.400 -0.178 0.000 0.814 70 E CB -0.142 29.460 29.700 -0.163 0.000 0.752 70 E HN 0.546 nan 8.360 nan 0.000 0.466 71 E N 0.452 120.611 120.200 -0.069 0.000 2.072 71 E HA -0.166 4.183 4.350 -0.002 0.000 0.191 71 E C 1.975 178.549 176.600 -0.044 0.000 0.985 71 E CA 0.823 57.193 56.400 -0.050 0.000 0.801 71 E CB -0.019 29.667 29.700 -0.025 0.000 0.750 71 E HN 0.249 nan 8.360 nan 0.000 0.452 72 I N 1.019 121.559 120.570 -0.049 0.000 2.163 72 I HA -0.322 3.847 4.170 -0.002 0.000 0.243 72 I C 2.433 178.546 176.117 -0.005 0.000 1.085 72 I CA 1.044 62.324 61.300 -0.032 0.000 1.347 72 I CB -0.309 37.657 38.000 -0.057 0.000 1.044 72 I HN 0.180 nan 8.210 nan 0.000 0.408 73 I N 0.142 120.674 120.570 -0.062 0.000 2.118 73 I HA -0.305 3.864 4.170 -0.002 0.000 0.241 73 I C 2.542 178.708 176.117 0.082 0.000 1.070 73 I CA 1.514 62.791 61.300 -0.039 0.000 1.327 73 I CB -0.476 37.365 38.000 -0.264 0.000 1.034 73 I HN 0.037 nan 8.210 nan 0.000 0.405 74 V N 0.364 120.254 119.914 -0.039 0.000 2.343 74 V HA -0.262 3.857 4.120 -0.002 0.000 0.247 74 V C 2.466 178.587 176.094 0.045 0.000 1.051 74 V CA 2.430 64.714 62.300 -0.026 0.000 1.036 74 V CB -0.953 30.823 31.823 -0.078 0.000 0.654 74 V HN 0.492 nan 8.190 nan 0.000 0.451 75 T N 0.647 115.222 114.554 0.036 0.000 2.701 75 T HA -0.128 4.221 4.350 -0.002 0.000 0.263 75 T C 2.078 176.810 174.700 0.053 0.000 1.040 75 T CA 1.620 63.741 62.100 0.034 0.000 1.147 75 T CB -0.517 68.362 68.868 0.018 0.000 0.865 75 T HN 0.549 nan 8.240 nan 0.000 0.426 76 A N 0.499 123.382 122.820 0.104 0.000 2.076 76 A HA -0.118 4.201 4.320 -0.002 0.000 0.220 76 A C 2.048 179.673 177.584 0.068 0.000 1.160 76 A CA 1.399 53.519 52.037 0.138 0.000 0.653 76 A CB -1.020 18.119 19.000 0.231 0.000 0.801 76 A HN 0.594 nan 8.150 nan 0.000 0.455 77 Y N 0.661 120.890 120.300 -0.118 0.000 2.207 77 Y HA -0.211 4.338 4.550 -0.001 0.000 0.287 77 Y C 0.919 176.624 175.900 -0.325 0.000 1.156 77 Y CA 1.484 59.257 58.100 -0.544 0.000 1.182 77 Y CB -0.414 37.770 38.460 -0.460 0.000 0.979 77 Y HN 0.524 nan 8.280 nan 0.000 0.521 78 N N 0.956 119.529 118.700 -0.212 0.000 2.688 78 N HA -0.292 4.447 4.740 -0.002 0.000 0.258 78 N C -0.111 175.195 175.510 -0.340 0.000 1.016 78 N CA 1.159 54.078 53.050 -0.218 0.000 0.747 78 N CB -1.164 37.211 38.487 -0.186 0.000 0.895 78 N HN 0.594 nan 8.380 nan 0.000 0.543 79 K N -1.984 118.241 120.400 -0.291 0.000 3.104 79 K HA -0.259 4.060 4.320 -0.002 0.000 0.285 79 K C 1.026 177.298 176.600 -0.546 0.000 1.136 79 K CA 1.170 57.308 56.287 -0.248 0.000 0.842 79 K CB -1.696 30.739 32.500 -0.109 0.000 1.217 79 K HN 1.021 nan 8.250 nan 0.000 0.467 80 G N 0.639 108.698 108.800 -1.236 0.000 2.184 80 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.206 80 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.206 80 G C -0.331 174.234 174.900 -0.559 0.000 0.995 80 G CA 0.070 44.547 45.100 -1.038 0.000 0.651 80 G HN 0.347 nan 8.290 nan 0.000 0.511 81 D N 1.816 121.948 120.400 -0.446 0.000 2.781 81 D HA 0.377 5.016 4.640 -0.002 0.000 0.254 81 D C 1.470 177.624 176.300 -0.243 0.000 1.213 81 D CA -0.663 53.184 54.000 -0.255 0.000 0.994 81 D CB -0.744 39.953 40.800 -0.170 0.000 1.019 81 D HN 0.739 nan 8.370 nan 0.000 0.514 82 I N -1.194 119.211 120.570 -0.274 0.000 2.813 82 I HA 0.174 4.344 4.170 -0.002 0.000 0.287 82 I C -0.188 175.891 176.117 -0.064 0.000 1.196 82 I CA -0.430 60.727 61.300 -0.239 0.000 1.421 82 I CB 0.680 38.523 38.000 -0.262 0.000 1.365 82 I HN -0.038 nan 8.210 nan 0.000 0.591 83 L N 5.506 126.729 121.223 -0.002 0.000 2.439 83 L HA 0.346 4.685 4.340 -0.002 0.000 0.259 83 L C -1.349 175.584 176.870 0.105 0.000 1.129 83 L CA -1.554 53.312 54.840 0.043 0.000 0.803 83 L CB 0.479 42.561 42.059 0.038 0.000 1.161 83 L HN 0.443 nan 8.230 nan 0.000 0.462 84 P HA -0.171 nan 4.420 nan 0.000 0.217 84 P C 0.925 178.293 177.300 0.114 0.000 1.148 84 P CA 1.234 64.391 63.100 0.095 0.000 0.828 84 P CB 0.186 31.925 31.700 0.065 0.000 0.783 85 A N -2.054 120.828 122.820 0.103 0.000 2.167 85 A HA -0.062 4.257 4.320 -0.002 0.000 0.214 85 A C 1.852 179.491 177.584 0.090 0.000 1.151 85 A CA 0.265 52.351 52.037 0.081 0.000 0.735 85 A CB -1.571 17.456 19.000 0.046 0.000 0.802 85 A HN 0.117 nan 8.150 nan 0.000 0.467 86 F N 1.734 121.702 119.950 0.031 0.000 2.069 86 F HA -0.238 4.288 4.527 -0.001 0.000 0.298 86 F C 1.984 177.808 175.800 0.040 0.000 1.113 86 F CA 2.197 60.214 58.000 0.029 0.000 1.214 86 F CB -0.271 38.760 39.000 0.051 0.000 0.978 86 F HN 0.225 nan 8.300 nan 0.000 0.474 87 N N 0.997 119.727 118.700 0.050 0.000 2.069 87 N HA -0.214 4.525 4.740 -0.002 0.000 0.191 87 N C 1.552 176.979 175.510 -0.138 0.000 1.031 87 N CA 1.584 54.621 53.050 -0.022 0.000 0.852 87 N CB -0.820 37.798 38.487 0.219 0.000 1.018 87 N HN 0.389 nan 8.380 nan 0.000 0.423 88 N N 0.977 119.669 118.700 -0.013 0.000 2.084 88 N HA -0.064 4.675 4.740 -0.002 0.000 0.190 88 N C 1.676 177.138 175.510 -0.080 0.000 1.030 88 N CA 1.230 54.302 53.050 0.036 0.000 0.849 88 N CB -0.415 38.152 38.487 0.133 0.000 1.012 88 N HN 0.234 nan 8.380 nan 0.000 0.423 89 A N 1.115 123.850 122.820 -0.141 0.000 1.877 89 A HA 0.048 4.367 4.320 -0.002 0.000 0.216 89 A C 2.380 179.836 177.584 -0.213 0.000 1.186 89 A CA 1.940 53.889 52.037 -0.148 0.000 0.620 89 A CB -0.835 18.073 19.000 -0.154 0.000 0.822 89 A HN 0.321 nan 8.150 nan 0.000 0.443 90 A N -1.299 121.233 122.820 -0.480 0.000 1.933 90 A HA -0.162 4.157 4.320 -0.002 0.000 0.218 90 A C 2.124 179.528 177.584 -0.301 0.000 1.175 90 A CA 1.589 53.307 52.037 -0.531 0.000 0.628 90 A CB -0.408 17.956 19.000 -1.061 0.000 0.814 90 A HN 0.506 nan 8.150 nan 0.000 0.444 91 Q N -0.354 119.231 119.800 -0.358 0.000 2.172 91 Q HA -0.057 4.282 4.340 -0.002 0.000 0.200 91 Q C 2.321 178.262 176.000 -0.099 0.000 0.964 91 Q CA 1.359 56.930 55.803 -0.386 0.000 0.855 91 Q CB -0.520 27.458 28.738 -1.266 0.000 0.918 91 Q HN 0.509 nan 8.270 nan 0.000 0.444 92 V N -0.243 119.671 119.914 0.001 0.000 2.295 92 V HA -0.247 3.872 4.120 -0.002 0.000 0.246 92 V C 1.878 178.131 176.094 0.264 0.000 1.049 92 V CA 1.948 64.407 62.300 0.266 0.000 1.024 92 V CB -0.713 31.332 31.823 0.371 0.000 0.648 92 V HN 0.439 nan 8.190 nan 0.000 0.447 93 W N 1.443 122.743 121.300 0.001 0.000 2.355 93 W HA -0.169 4.490 4.660 -0.001 0.000 0.309 93 W C 2.458 178.929 176.519 -0.080 0.000 1.206 93 W CA 1.859 59.194 57.345 -0.017 0.000 1.284 93 W CB -0.278 29.105 29.460 -0.128 0.000 1.145 93 W HN 0.236 nan 8.180 nan 0.000 0.502 94 N N -0.407 118.357 118.700 0.107 0.000 2.061 94 N HA -0.236 4.503 4.740 -0.002 0.000 0.193 94 N C 1.284 176.517 175.510 -0.462 0.000 1.030 94 N CA 2.249 55.071 53.050 -0.380 0.000 0.856 94 N CB -1.118 36.705 38.487 -1.107 0.000 1.023 94 N HN 0.378 nan 8.380 nan 0.000 0.424 95 H N 0.411 119.294 119.070 -0.313 0.000 2.395 95 H HA 0.021 4.576 4.556 -0.002 0.000 0.299 95 H C 1.376 176.504 175.328 -0.333 0.000 1.070 95 H CA 1.097 56.877 56.048 -0.448 0.000 1.356 95 H CB -0.041 29.176 29.762 -0.907 0.000 1.401 95 H HN 0.162 nan 8.280 nan 0.000 0.524 96 D N 0.157 120.605 120.400 0.081 0.000 2.116 96 D HA -0.195 4.444 4.640 -0.002 0.000 0.193 96 D C 1.931 178.241 176.300 0.017 0.000 0.998 96 D CA 1.032 55.174 54.000 0.237 0.000 0.836 96 D CB -0.543 40.329 40.800 0.120 0.000 0.951 96 D HN 0.280 nan 8.370 nan 0.000 0.449 97 F N 0.260 119.979 119.950 -0.385 0.000 2.146 97 F HA -0.159 4.367 4.527 -0.001 0.000 0.298 97 F C 2.106 177.834 175.800 -0.121 0.000 1.096 97 F CA 0.824 58.586 58.000 -0.396 0.000 1.275 97 F CB -0.272 38.266 39.000 -0.770 0.000 1.008 97 F HN -0.139 nan 8.300 nan 0.000 0.480 98 F N -0.068 119.774 119.950 -0.180 0.000 2.095 98 F HA -0.213 4.314 4.527 -0.001 0.000 0.298 98 F C 1.807 177.525 175.800 -0.137 0.000 1.104 98 F CA 1.834 59.714 58.000 -0.199 0.000 1.232 98 F CB -1.110 37.696 39.000 -0.322 0.000 0.987 98 F HN 0.050 nan 8.300 nan 0.000 0.475 99 W N 0.795 122.100 121.300 0.008 0.000 2.358 99 W HA -0.152 4.507 4.660 -0.001 0.000 0.303 99 W C 2.335 178.785 176.519 -0.114 0.000 1.208 99 W CA 1.022 58.316 57.345 -0.086 0.000 1.274 99 W CB -0.671 28.752 29.460 -0.061 0.000 1.138 99 W HN 0.036 nan 8.180 nan 0.000 0.515 100 E N -0.535 119.680 120.200 0.025 0.000 2.265 100 E HA -0.171 4.178 4.350 -0.002 0.000 0.196 100 E C 1.768 178.267 176.600 -0.168 0.000 0.996 100 E CA 1.050 57.393 56.400 -0.094 0.000 0.832 100 E CB -0.381 29.199 29.700 -0.200 0.000 0.756 100 E HN 0.274 nan 8.360 nan 0.000 0.491 101 C N 0.525 119.689 119.300 -0.227 0.000 2.522 101 C HA 0.106 4.565 4.460 -0.002 0.000 0.271 101 C C 1.050 175.897 174.990 -0.239 0.000 1.425 101 C CA 0.127 59.009 59.018 -0.227 0.000 1.751 101 C CB -0.898 26.784 27.740 -0.096 0.000 1.775 101 C HN 0.305 nan 8.230 nan 0.000 0.557 102 M N 0.475 119.977 119.600 -0.164 0.000 2.716 102 M HA 0.439 4.918 4.480 -0.002 0.000 0.307 102 M C -0.655 175.558 176.300 -0.146 0.000 1.223 102 M CA -0.295 54.853 55.300 -0.254 0.000 0.871 102 M CB 2.036 34.472 32.600 -0.273 0.000 1.739 102 M HN 0.069 nan 8.290 nan 0.000 0.475 103 K N -0.492 119.735 120.400 -0.288 0.000 2.551 103 K HA 0.664 4.983 4.320 -0.002 0.000 0.269 103 K C -3.254 173.146 176.600 -0.333 0.000 0.949 103 K CA -1.871 54.258 56.287 -0.264 0.000 0.849 103 K CB 1.439 33.864 32.500 -0.126 0.000 1.411 103 K HN 0.144 nan 8.250 nan 0.000 0.432 104 P HA 0.050 nan 4.420 nan 0.000 0.264 104 P C 0.301 177.512 177.300 -0.148 0.000 1.193 104 P CA 1.228 64.194 63.100 -0.224 0.000 0.763 104 P CB 0.498 32.101 31.700 -0.162 0.000 0.810 105 G N 2.304 111.028 108.800 -0.126 0.000 2.246 105 G HA2 -0.130 3.829 3.960 -0.002 0.000 0.273 105 G HA3 -0.130 3.829 3.960 -0.002 0.000 0.273 105 G C 0.619 175.463 174.900 -0.094 0.000 1.055 105 G CA -0.137 44.910 45.100 -0.087 0.000 0.851 105 G HN 0.838 nan 8.290 nan 0.000 0.500 106 G N -1.060 107.655 108.800 -0.142 0.000 2.531 106 G HA2 0.887 4.846 3.960 -0.002 0.000 0.253 106 G HA3 0.887 4.846 3.960 -0.002 0.000 0.253 106 G C 1.107 175.933 174.900 -0.124 0.000 1.439 106 G CA 0.981 45.978 45.100 -0.171 0.000 1.056 106 G HN 2.071 nan 8.290 nan 0.000 0.555 107 G N -2.400 106.302 108.800 -0.162 0.000 2.615 107 G HA2 0.460 4.419 3.960 -0.002 0.000 0.218 107 G HA3 0.460 4.419 3.960 -0.002 0.000 0.218 107 G C 0.995 175.993 174.900 0.164 0.000 1.339 107 G CA 0.536 45.623 45.100 -0.022 0.000 0.884 107 G HN 2.758 nan 8.290 nan 0.000 0.559 108 G N -0.896 108.012 108.800 0.179 0.000 2.569 108 G HA2 0.055 4.014 3.960 -0.002 0.000 0.259 108 G HA3 0.055 4.014 3.960 -0.002 0.000 0.259 108 G C 0.021 174.992 174.900 0.118 0.000 1.263 108 G CA 1.152 46.330 45.100 0.129 0.000 0.928 108 G HN 1.412 nan 8.290 nan 0.000 0.572 109 K N 1.561 121.807 120.400 -0.256 0.000 2.267 109 K HA 0.592 4.912 4.320 -0.002 0.000 0.246 109 K C -2.057 173.958 176.600 -0.976 0.000 0.954 109 K CA -1.490 54.235 56.287 -0.937 0.000 0.824 109 K CB 2.419 34.361 32.500 -0.931 0.000 1.167 109 K HN 0.459 nan 8.250 nan 0.000 0.431 110 P HA 0.065 nan 4.420 nan 0.000 0.277 110 P C -0.712 176.305 177.300 -0.471 0.000 1.276 110 P CA -0.316 62.258 63.100 -0.875 0.000 0.788 110 P CB 0.901 32.022 31.700 -0.965 0.000 1.114 111 S N -3.122 112.425 115.700 -0.256 0.000 2.794 111 S HA 0.726 5.195 4.470 -0.002 0.000 0.299 111 S C 0.404 174.934 174.600 -0.115 0.000 1.179 111 S CA 0.032 58.128 58.200 -0.173 0.000 0.838 111 S CB 0.835 63.963 63.200 -0.120 0.000 1.206 111 S HN 0.908 nan 8.310 nan 0.000 0.523 112 G N 1.266 110.017 108.800 -0.083 0.000 2.564 112 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.273 112 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.273 112 G C 0.504 175.373 174.900 -0.053 0.000 1.242 112 G CA 0.523 45.589 45.100 -0.056 0.000 0.951 112 G HN 0.890 nan 8.290 nan 0.000 0.564 113 E N -0.057 120.119 120.200 -0.040 0.000 2.204 113 E HA -0.038 4.311 4.350 -0.002 0.000 0.194 113 E C 2.622 179.201 176.600 -0.034 0.000 0.989 113 E CA 0.975 57.355 56.400 -0.033 0.000 0.824 113 E CB 0.074 29.753 29.700 -0.034 0.000 0.756 113 E HN 0.444 nan 8.360 nan 0.000 0.477 114 L N 0.858 122.055 121.223 -0.043 0.000 2.027 114 L HA -0.169 4.170 4.340 -0.002 0.000 0.206 114 L C 2.549 179.368 176.870 -0.086 0.000 1.074 114 L CA 0.862 55.675 54.840 -0.046 0.000 0.745 114 L CB -0.182 41.854 42.059 -0.039 0.000 0.898 114 L HN 0.158 nan 8.230 nan 0.000 0.433 115 L N 0.302 121.446 121.223 -0.131 0.000 2.017 115 L HA -0.247 4.092 4.340 -0.002 0.000 0.208 115 L C 2.397 179.238 176.870 -0.048 0.000 1.073 115 L CA 1.810 56.566 54.840 -0.140 0.000 0.745 115 L CB -0.561 41.387 42.059 -0.184 0.000 0.894 115 L HN 0.263 nan 8.230 nan 0.000 0.432 116 E N -0.702 119.477 120.200 -0.035 0.000 2.070 116 E HA -0.283 4.066 4.350 -0.002 0.000 0.197 116 E C 2.161 178.774 176.600 0.022 0.000 1.004 116 E CA 1.552 57.949 56.400 -0.005 0.000 0.805 116 E CB -0.386 29.309 29.700 -0.008 0.000 0.744 116 E HN 0.368 nan 8.360 nan 0.000 0.451 117 L N 0.827 122.065 121.223 0.026 0.000 2.093 117 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 117 L C 2.136 179.061 176.870 0.093 0.000 1.085 117 L CA 1.274 56.149 54.840 0.059 0.000 0.755 117 L CB -0.195 41.911 42.059 0.078 0.000 0.904 117 L HN 0.115 nan 8.230 nan 0.000 0.435 118 I N -0.898 119.728 120.570 0.094 0.000 2.252 118 I HA -0.285 3.884 4.170 -0.002 0.000 0.245 118 I C 2.267 178.542 176.117 0.262 0.000 1.102 118 I CA 1.193 62.613 61.300 0.201 0.000 1.385 118 I CB -0.147 37.851 38.000 -0.004 0.000 1.064 118 I HN 0.329 nan 8.210 nan 0.000 0.414 119 E N 0.252 120.540 120.200 0.146 0.000 2.072 119 E HA -0.234 4.116 4.350 -0.002 0.000 0.191 119 E C 2.263 178.923 176.600 0.099 0.000 0.985 119 E CA 0.693 57.175 56.400 0.136 0.000 0.801 119 E CB -0.127 29.624 29.700 0.085 0.000 0.750 119 E HN 0.313 nan 8.360 nan 0.000 0.452 120 R N 0.888 121.425 120.500 0.062 0.000 2.103 120 R HA -0.192 4.147 4.340 -0.002 0.000 0.242 120 R C 1.056 177.345 176.300 -0.017 0.000 1.142 120 R CA 1.958 58.073 56.100 0.025 0.000 0.960 120 R CB 0.045 30.356 30.300 0.019 0.000 0.858 120 R HN 0.124 nan 8.270 nan 0.000 0.439 121 D N -1.389 118.973 120.400 -0.063 0.000 2.327 121 D HA -0.018 4.621 4.640 -0.002 0.000 0.205 121 D C 0.831 176.847 176.300 -0.474 0.000 0.989 121 D CA 0.796 54.614 54.000 -0.303 0.000 0.873 121 D CB 0.212 40.739 40.800 -0.455 0.000 0.955 121 D HN 0.249 nan 8.370 nan 0.000 0.515 122 F N -0.717 119.292 119.950 0.098 0.000 2.706 122 F HA 0.340 4.866 4.527 -0.002 0.000 0.313 122 F C 1.939 177.796 175.800 0.094 0.000 1.096 122 F CA 0.154 58.227 58.000 0.122 0.000 1.219 122 F CB 1.014 40.136 39.000 0.203 0.000 1.051 122 F HN 0.027 nan 8.300 nan 0.000 0.568 123 G N 0.598 109.513 108.800 0.191 0.000 2.579 123 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.222 123 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.222 123 G C 0.384 175.373 174.900 0.147 0.000 1.201 123 G CA 0.288 45.469 45.100 0.135 0.000 0.710 123 G HN 0.781 nan 8.290 nan 0.000 0.516 124 S N -1.270 114.548 115.700 0.197 0.000 2.625 124 S HA 0.665 5.134 4.470 -0.002 0.000 0.271 124 S C 0.327 175.070 174.600 0.239 0.000 1.161 124 S CA 0.375 58.686 58.200 0.186 0.000 0.820 124 S CB 1.290 64.574 63.200 0.141 0.000 1.137 124 S HN 1.296 nan 8.310 nan 0.000 0.470 125 F N 1.638 121.646 119.950 0.096 0.000 2.146 125 F HA 0.099 4.625 4.527 -0.001 0.000 0.298 125 F C 2.292 178.186 175.800 0.156 0.000 1.096 125 F CA 1.923 59.991 58.000 0.112 0.000 1.275 125 F CB -0.291 38.712 39.000 0.004 0.000 1.008 125 F HN 0.709 nan 8.300 nan 0.000 0.480 126 E N 0.878 121.115 120.200 0.061 0.000 2.085 126 E HA -0.228 4.121 4.350 -0.002 0.000 0.194 126 E C 2.174 178.709 176.600 -0.109 0.000 0.994 126 E CA 1.423 57.788 56.400 -0.059 0.000 0.801 126 E CB -0.394 29.340 29.700 0.055 0.000 0.743 126 E HN 0.507 nan 8.360 nan 0.000 0.453 127 K N 0.055 120.453 120.400 -0.004 0.000 2.057 127 K HA -0.151 4.168 4.320 -0.002 0.000 0.207 127 K C 2.124 178.691 176.600 -0.055 0.000 1.049 127 K CA 1.339 57.639 56.287 0.020 0.000 0.931 127 K CB -0.376 32.200 32.500 0.127 0.000 0.714 127 K HN 0.092 nan 8.250 nan 0.000 0.440 128 F N 1.857 121.662 119.950 -0.241 0.000 2.102 128 F HA -0.194 4.332 4.527 -0.002 0.000 0.298 128 F C 1.850 177.378 175.800 -0.454 0.000 1.105 128 F CA 1.156 58.798 58.000 -0.596 0.000 1.239 128 F CB -0.423 38.082 39.000 -0.826 0.000 0.991 128 F HN -0.082 nan 8.300 nan 0.000 0.474 129 L N 0.429 121.055 121.223 -0.996 0.000 1.990 129 L HA -0.275 4.064 4.340 -0.002 0.000 0.213 129 L C 2.196 178.772 176.870 -0.489 0.000 1.072 129 L CA 2.263 56.573 54.840 -0.884 0.000 0.755 129 L CB -0.839 40.844 42.059 -0.626 0.000 0.889 129 L HN 0.185 nan 8.230 nan 0.000 0.432 130 D N -0.484 119.726 120.400 -0.318 0.000 2.123 130 D HA -0.271 4.368 4.640 -0.002 0.000 0.196 130 D C 1.966 178.158 176.300 -0.181 0.000 0.992 130 D CA 1.519 55.407 54.000 -0.186 0.000 0.833 130 D CB -0.062 40.673 40.800 -0.108 0.000 0.954 130 D HN 0.465 nan 8.370 nan 0.000 0.455 131 E N -0.572 119.504 120.200 -0.206 0.000 2.077 131 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 131 E C 2.035 178.542 176.600 -0.156 0.000 0.989 131 E CA 0.510 56.835 56.400 -0.124 0.000 0.800 131 E CB -0.194 29.490 29.700 -0.027 0.000 0.746 131 E HN 0.241 nan 8.360 nan 0.000 0.452 132 F N 1.373 121.028 119.950 -0.492 0.000 2.113 132 F HA -0.110 4.416 4.527 -0.001 0.000 0.297 132 F C 2.047 177.692 175.800 -0.258 0.000 1.103 132 F CA 1.547 59.309 58.000 -0.397 0.000 1.248 132 F CB 0.063 38.649 39.000 -0.689 0.000 0.999 132 F HN -0.128 nan 8.300 nan 0.000 0.475 133 K N 0.267 120.553 120.400 -0.190 0.000 2.063 133 K HA -0.179 4.140 4.320 -0.002 0.000 0.208 133 K C 2.272 178.733 176.600 -0.231 0.000 1.048 133 K CA 1.330 57.490 56.287 -0.211 0.000 0.928 133 K CB -0.564 31.859 32.500 -0.129 0.000 0.713 133 K HN 0.368 nan 8.250 nan 0.000 0.442 134 A N 1.451 124.163 122.820 -0.179 0.000 1.902 134 A HA -0.119 4.200 4.320 -0.002 0.000 0.217 134 A C 2.375 179.869 177.584 -0.150 0.000 1.181 134 A CA 1.813 53.769 52.037 -0.135 0.000 0.623 134 A CB -0.743 18.205 19.000 -0.087 0.000 0.818 134 A HN 0.336 nan 8.150 nan 0.000 0.443 135 A N 0.040 122.747 122.820 -0.188 0.000 1.865 135 A HA 0.103 4.422 4.320 -0.002 0.000 0.217 135 A C 2.553 179.987 177.584 -0.249 0.000 1.191 135 A CA 2.382 54.309 52.037 -0.183 0.000 0.623 135 A CB -1.206 17.683 19.000 -0.186 0.000 0.826 135 A HN 1.138 nan 8.150 nan 0.000 0.444 136 A N -0.295 122.270 122.820 -0.425 0.000 1.908 136 A HA 0.089 4.408 4.320 -0.002 0.000 0.218 136 A C 2.492 179.917 177.584 -0.264 0.000 1.181 136 A CA 2.408 54.194 52.037 -0.418 0.000 0.627 136 A CB -1.003 17.656 19.000 -0.569 0.000 0.818 136 A HN 1.141 nan 8.150 nan 0.000 0.445 137 A N -0.763 121.925 122.820 -0.221 0.000 1.968 137 A HA 0.001 4.320 4.320 -0.002 0.000 0.217 137 A C 2.254 179.785 177.584 -0.089 0.000 1.169 137 A CA 2.163 54.108 52.037 -0.154 0.000 0.638 137 A CB -0.939 17.981 19.000 -0.133 0.000 0.812 137 A HN 0.794 nan 8.150 nan 0.000 0.446 138 T N -3.154 111.355 114.554 -0.075 0.000 3.086 138 T HA 0.178 4.527 4.350 -0.002 0.000 0.250 138 T C 0.733 175.445 174.700 0.020 0.000 1.074 138 T CA 0.327 62.417 62.100 -0.017 0.000 0.988 138 T CB -0.189 68.666 68.868 -0.022 0.000 0.988 138 T HN 0.257 nan 8.240 nan 0.000 0.530 139 Q N 1.776 121.566 119.800 -0.017 0.000 2.244 139 Q HA 0.290 4.630 4.340 -0.002 0.000 0.276 139 Q C -0.848 175.170 176.000 0.031 0.000 1.122 139 Q CA -0.583 55.225 55.803 0.010 0.000 0.920 139 Q CB -0.536 28.180 28.738 -0.036 0.000 1.186 139 Q HN 0.507 nan 8.270 nan 0.000 0.393 140 F N 4.671 124.581 119.950 -0.066 0.000 2.396 140 F HA 0.583 5.109 4.527 -0.001 0.000 0.343 140 F C 1.059 176.797 175.800 -0.105 0.000 1.104 140 F CA 1.105 59.062 58.000 -0.073 0.000 1.161 140 F CB 0.508 39.476 39.000 -0.052 0.000 1.146 140 F HN 0.804 nan 8.300 nan 0.000 0.522 141 G N 3.191 111.442 108.800 -0.915 0.000 2.553 141 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.242 141 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.242 141 G C -0.755 173.823 174.900 -0.537 0.000 1.277 141 G CA -0.410 44.276 45.100 -0.690 0.000 0.910 141 G HN 0.908 nan 8.290 nan 0.000 0.576 142 S N 0.374 115.677 115.700 -0.661 0.000 2.610 142 S HA 0.801 5.270 4.470 -0.002 0.000 0.273 142 S C 0.831 175.017 174.600 -0.689 0.000 1.274 142 S CA 1.003 58.576 58.200 -1.044 0.000 1.023 142 S CB 1.194 63.163 63.200 -2.050 0.000 0.962 142 S HN 2.335 nan 8.310 nan 0.000 0.523 143 G N 0.420 108.857 108.800 -0.606 0.000 2.404 143 G HA2 0.371 4.330 3.960 -0.002 0.000 0.253 143 G HA3 0.371 4.330 3.960 -0.002 0.000 0.253 143 G C -2.565 172.147 174.900 -0.314 0.000 1.253 143 G CA -0.904 44.136 45.100 -0.099 0.000 0.917 143 G HN 0.581 nan 8.290 nan 0.000 0.480 144 W N -0.168 121.158 121.300 0.042 0.000 3.107 144 W HA 0.776 5.435 4.660 -0.002 0.000 0.331 144 W C 0.058 176.405 176.519 -0.287 0.000 1.204 144 W CA -0.123 57.099 57.345 -0.204 0.000 1.184 144 W CB 2.379 31.685 29.460 -0.257 0.000 1.421 144 W HN 0.999 nan 8.180 nan 0.000 0.544 145 A N 1.329 123.958 122.820 -0.318 0.000 2.355 145 A HA 0.935 5.254 4.320 -0.002 0.000 0.324 145 A C -2.048 175.330 177.584 -0.343 0.000 1.117 145 A CA -0.618 51.224 52.037 -0.324 0.000 0.785 145 A CB 0.746 19.390 19.000 -0.593 0.000 1.254 145 A HN 0.639 nan 8.150 nan 0.000 0.453 146 W N 0.727 122.223 121.300 0.326 0.000 2.819 146 W HA 0.590 5.249 4.660 -0.002 0.000 0.337 146 W C -0.750 176.169 176.519 0.666 0.000 1.077 146 W CA -0.553 57.106 57.345 0.524 0.000 1.226 146 W CB 1.871 31.554 29.460 0.371 0.000 1.419 146 W HN 0.562 nan 8.180 nan 0.000 0.502 147 L N 3.200 124.968 121.223 0.908 0.000 2.282 147 L HA 0.895 5.234 4.340 -0.002 0.000 0.288 147 L C -0.391 176.886 176.870 0.679 0.000 1.033 147 L CA -0.450 54.833 54.840 0.738 0.000 0.807 147 L CB 0.650 43.062 42.059 0.588 0.000 1.209 147 L HN 0.520 nan 8.230 nan 0.000 0.423 148 A N 4.060 127.248 122.820 0.614 0.000 2.498 148 A HA 0.553 4.872 4.320 -0.002 0.000 0.298 148 A C -1.985 175.934 177.584 0.559 0.000 1.075 148 A CA -0.523 51.859 52.037 0.575 0.000 0.714 148 A CB 0.936 20.255 19.000 0.531 0.000 1.299 148 A HN 0.633 nan 8.150 nan 0.000 0.407 149 Y N 1.278 121.811 120.300 0.388 0.000 2.341 149 Y HA 0.485 5.034 4.550 -0.001 0.000 0.340 149 Y C 0.362 176.379 175.900 0.196 0.000 0.997 149 Y CA -0.134 58.126 58.100 0.265 0.000 1.149 149 Y CB 0.946 39.537 38.460 0.218 0.000 1.171 149 Y HN 0.636 nan 8.280 nan 0.000 0.494 150 K N 4.896 125.137 120.400 -0.265 0.000 2.262 150 K HA 0.743 5.062 4.320 -0.002 0.000 0.282 150 K C -1.557 174.696 176.600 -0.579 0.000 1.066 150 K CA -0.379 55.639 56.287 -0.449 0.000 0.901 150 K CB 0.258 32.532 32.500 -0.378 0.000 1.089 150 K HN 0.759 nan 8.250 nan 0.000 0.476 151 A N 3.024 125.604 122.820 -0.401 0.000 2.466 151 A HA 0.217 4.536 4.320 -0.002 0.000 0.284 151 A C 0.548 178.041 177.584 -0.152 0.000 1.049 151 A CA -0.600 51.281 52.037 -0.260 0.000 0.760 151 A CB 1.048 19.987 19.000 -0.102 0.000 1.274 151 A HN 0.832 nan 8.150 nan 0.000 0.412 152 S N 2.384 118.001 115.700 -0.139 0.000 2.400 152 S HA -0.190 4.279 4.470 -0.002 0.000 0.232 152 S C 1.389 175.966 174.600 -0.039 0.000 1.025 152 S CA 1.534 59.681 58.200 -0.090 0.000 0.993 152 S CB -0.424 62.730 63.200 -0.076 0.000 0.808 152 S HN 0.709 nan 8.310 nan 0.000 0.478 153 K N 0.944 121.332 120.400 -0.021 0.000 2.442 153 K HA 0.073 4.392 4.320 -0.002 0.000 0.199 153 K C 1.832 178.447 176.600 0.025 0.000 1.044 153 K CA 0.892 57.183 56.287 0.007 0.000 0.941 153 K CB -0.484 32.027 32.500 0.018 0.000 0.759 153 K HN 0.462 nan 8.250 nan 0.000 0.472 154 L N 0.552 121.794 121.223 0.032 0.000 2.156 154 L HA -0.090 4.249 4.340 -0.002 0.000 0.208 154 L C 1.503 178.402 176.870 0.050 0.000 1.095 154 L CA 0.501 55.380 54.840 0.066 0.000 0.770 154 L CB -0.294 41.828 42.059 0.105 0.000 0.914 154 L HN 0.190 nan 8.230 nan 0.000 0.439 166 D N -0.963 119.411 120.400 -0.045 0.000 2.384 166 D HA -0.172 4.467 4.640 -0.002 0.000 0.170 166 D C -0.107 176.159 176.300 -0.056 0.000 1.010 166 D CA 2.150 56.124 54.000 -0.044 0.000 1.035 166 D CB -1.111 39.670 40.800 -0.032 0.000 1.093 166 D HN 0.582 nan 8.370 nan 0.000 0.476 167 E N 0.709 120.870 120.200 -0.065 0.000 2.675 167 E HA 0.495 4.844 4.350 -0.002 0.000 0.236 167 E C -1.372 175.168 176.600 -0.101 0.000 1.059 167 E CA -0.457 55.894 56.400 -0.081 0.000 0.775 167 E CB 1.240 30.900 29.700 -0.066 0.000 1.356 167 E HN 0.241 nan 8.360 nan 0.000 0.403 168 D N 2.670 122.984 120.400 -0.143 0.000 7.320 168 D HA -0.140 4.499 4.640 -0.002 0.000 0.246 168 D C -0.901 175.281 176.300 -0.197 0.000 2.057 168 D CA 0.289 54.189 54.000 -0.166 0.000 1.893 168 D CB -0.265 40.463 40.800 -0.119 0.000 0.755 168 D HN 0.596 nan 8.370 nan 0.000 0.463 169 N N 0.749 119.259 118.700 -0.317 0.000 2.696 169 N HA -0.258 4.481 4.740 -0.002 0.000 0.256 169 N C -0.292 174.990 175.510 -0.380 0.000 1.031 169 N CA 1.844 54.650 53.050 -0.406 0.000 0.730 169 N CB -0.850 37.590 38.487 -0.079 0.000 0.894 169 N HN 0.816 nan 8.380 nan 0.000 0.544 170 K N -1.475 118.594 120.400 -0.552 0.000 2.575 170 K HA 0.477 4.796 4.320 -0.002 0.000 0.279 170 K C -0.705 175.822 176.600 -0.122 0.000 0.969 170 K CA -0.960 55.201 56.287 -0.210 0.000 0.868 170 K CB 1.149 33.561 32.500 -0.146 0.000 1.457 170 K HN -0.015 nan 8.250 nan 0.000 0.426 171 L N 2.070 123.346 121.223 0.088 0.000 2.416 171 L HA 0.346 4.685 4.340 -0.002 0.000 0.272 171 L C 0.071 177.082 176.870 0.235 0.000 1.161 171 L CA -0.697 54.299 54.840 0.261 0.000 0.845 171 L CB 0.998 43.296 42.059 0.398 0.000 1.119 171 L HN 0.539 nan 8.230 nan 0.000 0.464 172 V N 1.224 121.388 119.914 0.418 0.000 2.876 172 V HA 0.602 4.721 4.120 -0.002 0.000 0.312 172 V C -0.337 176.121 176.094 0.608 0.000 1.085 172 V CA -0.837 61.735 62.300 0.454 0.000 0.945 172 V CB 1.981 34.010 31.823 0.343 0.000 1.017 172 V HN 0.364 nan 8.190 nan 0.000 0.428 173 V N 4.633 124.907 119.914 0.600 0.000 2.439 173 V HA 0.595 4.714 4.120 -0.002 0.000 0.282 173 V C -0.120 176.184 176.094 0.351 0.000 1.039 173 V CA -0.131 62.480 62.300 0.520 0.000 0.913 173 V CB 1.191 33.278 31.823 0.440 0.000 0.983 173 V HN 0.792 nan 8.190 nan 0.000 0.460 174 I N 5.150 125.944 120.570 0.374 0.000 2.686 174 I HA 0.507 4.676 4.170 -0.002 0.000 0.295 174 I C -0.490 175.854 176.117 0.377 0.000 1.114 174 I CA -0.802 60.665 61.300 0.279 0.000 1.038 174 I CB 2.378 40.509 38.000 0.219 0.000 1.238 174 I HN 0.613 nan 8.210 nan 0.000 0.420 175 K N 3.128 123.684 120.400 0.260 0.000 2.203 175 K HA 0.848 5.167 4.320 -0.002 0.000 0.251 175 K C -0.754 176.074 176.600 0.380 0.000 0.944 175 K CA -0.658 55.800 56.287 0.285 0.000 0.829 175 K CB 2.041 34.603 32.500 0.103 0.000 1.125 175 K HN 0.595 nan 8.250 nan 0.000 0.430 176 S N 0.453 116.445 115.700 0.488 0.000 2.549 176 S HA 0.602 5.071 4.470 -0.002 0.000 0.280 176 S C -2.925 171.917 174.600 0.405 0.000 1.109 176 S CA -1.546 56.959 58.200 0.509 0.000 0.905 176 S CB 1.818 65.406 63.200 0.647 0.000 1.081 176 S HN 0.544 nan 8.310 nan 0.000 0.477 177 P HA 0.358 nan 4.420 nan 0.000 0.282 177 P C 0.109 177.606 177.300 0.328 0.000 1.249 177 P CA 0.122 63.362 63.100 0.233 0.000 0.806 177 P CB 0.366 32.171 31.700 0.176 0.000 0.984 178 N N 0.651 119.490 118.700 0.231 0.000 1.742 178 N HA -0.317 4.423 4.740 -0.002 0.000 0.162 178 N C 0.888 176.899 175.510 0.835 0.000 0.678 178 N CA 1.481 54.766 53.050 0.390 0.000 1.210 178 N CB -1.796 36.867 38.487 0.293 0.000 1.358 178 N HN 0.533 nan 8.380 nan 0.000 0.440 179 A N 0.776 123.972 122.820 0.627 0.000 2.303 179 A HA 0.427 4.746 4.320 -0.002 0.000 0.217 179 A C 0.372 178.085 177.584 0.215 0.000 1.205 179 A CA -0.054 52.232 52.037 0.415 0.000 0.875 179 A CB 0.395 19.470 19.000 0.124 0.000 0.910 179 A HN 0.244 nan 8.150 nan 0.000 0.501 180 V N 2.757 122.880 119.914 0.349 0.000 2.673 180 V HA 0.180 4.299 4.120 -0.002 0.000 0.303 180 V C 0.082 176.062 176.094 -0.189 0.000 1.046 180 V CA 0.432 62.810 62.300 0.130 0.000 1.126 180 V CB 0.137 32.051 31.823 0.153 0.000 0.934 180 V HN 0.859 nan 8.190 nan 0.000 0.487 181 N N 4.326 122.611 118.700 -0.692 0.000 2.455 181 N HA 0.536 5.275 4.740 -0.002 0.000 0.278 181 N C -2.639 171.830 175.510 -1.736 0.000 1.291 181 N CA -2.201 50.114 53.050 -1.224 0.000 0.780 181 N CB 1.531 39.366 38.487 -1.087 0.000 1.520 181 N HN 0.096 nan 8.380 nan 0.000 0.486 182 P HA 0.038 nan 4.420 nan 0.000 0.228 182 P C 0.893 177.652 177.300 -0.902 0.000 1.151 182 P CA 0.736 63.042 63.100 -1.323 0.000 0.770 182 P CB 0.156 31.475 31.700 -0.634 0.000 0.786 183 L N -0.856 119.769 121.223 -0.996 0.000 2.187 183 L HA -0.115 4.224 4.340 -0.002 0.000 0.213 183 L C 2.143 178.639 176.870 -0.623 0.000 1.100 183 L CA 1.212 55.607 54.840 -0.742 0.000 0.765 183 L CB -1.096 40.431 42.059 -0.887 0.000 0.904 183 L HN 0.023 nan 8.230 nan 0.000 0.437 184 V N -5.219 114.161 119.914 -0.890 0.000 3.461 184 V HA -0.038 4.081 4.120 -0.002 0.000 0.267 184 V C 1.977 177.742 176.094 -0.549 0.000 1.186 184 V CA 0.132 61.945 62.300 -0.812 0.000 1.154 184 V CB -0.614 30.376 31.823 -1.388 0.000 0.802 184 V HN 0.364 nan 8.190 nan 0.000 0.474 185 W N 1.800 122.934 121.300 -0.277 0.000 2.407 185 W HA 0.320 4.979 4.660 -0.002 0.000 0.305 185 W C 1.866 178.391 176.519 0.011 0.000 1.196 185 W CA 1.107 58.386 57.345 -0.111 0.000 1.311 185 W CB -1.126 28.263 29.460 -0.118 0.000 1.135 185 W HN 0.441 nan 8.180 nan 0.000 0.514 186 G N -1.805 107.118 108.800 0.205 0.000 2.945 186 G HA2 0.434 4.393 3.960 -0.002 0.000 0.156 186 G HA3 0.434 4.393 3.960 -0.002 0.000 0.156 186 G C 0.708 175.737 174.900 0.216 0.000 1.375 186 G CA 0.291 45.536 45.100 0.242 0.000 1.039 186 G HN 0.419 nan 8.290 nan 0.000 0.586 187 G N -2.329 106.524 108.800 0.088 0.000 2.136 187 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.242 187 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.242 187 G C -0.297 174.460 174.900 -0.238 0.000 0.989 187 G CA 0.703 45.758 45.100 -0.074 0.000 0.682 187 G HN 0.683 nan 8.290 nan 0.000 0.522 188 Y N -1.183 119.177 120.300 0.100 0.000 2.406 188 Y HA 0.606 5.155 4.550 -0.002 0.000 0.340 188 Y C -0.257 175.733 175.900 0.150 0.000 0.975 188 Y CA -1.386 56.797 58.100 0.138 0.000 1.056 188 Y CB 1.727 40.285 38.460 0.163 0.000 1.210 188 Y HN 0.181 nan 8.280 nan 0.000 0.448 189 Y N 5.390 125.858 120.300 0.280 0.000 2.356 189 Y HA 0.505 5.054 4.550 -0.002 0.000 0.334 189 Y C -2.656 173.420 175.900 0.293 0.000 0.958 189 Y CA -2.882 55.364 58.100 0.243 0.000 1.196 189 Y CB 1.460 40.081 38.460 0.270 0.000 1.137 189 Y HN 0.390 nan 8.280 nan 0.000 0.485 190 P HA 0.096 nan 4.420 nan 0.000 0.267 190 P C -0.028 177.623 177.300 0.583 0.000 1.205 190 P CA 0.519 63.748 63.100 0.214 0.000 0.765 190 P CB 0.981 32.559 31.700 -0.203 0.000 0.828 191 L N 2.102 123.774 121.223 0.748 0.000 2.547 191 L HA 0.339 4.678 4.340 -0.002 0.000 0.218 191 L C 0.340 177.612 176.870 0.671 0.000 1.048 191 L CA 0.257 55.518 54.840 0.701 0.000 0.859 191 L CB 0.165 42.541 42.059 0.528 0.000 1.128 191 L HN 0.276 nan 8.230 nan 0.000 0.483 192 L N -0.889 120.782 121.223 0.747 0.000 2.505 192 L HA 0.616 4.955 4.340 -0.002 0.000 0.259 192 L C -0.952 176.337 176.870 0.698 0.000 0.952 192 L CA 0.109 55.272 54.840 0.538 0.000 0.840 192 L CB 2.315 44.545 42.059 0.285 0.000 1.358 192 L HN -0.194 nan 8.230 nan 0.000 0.409 193 T N 4.573 119.452 114.554 0.540 0.000 2.903 193 T HA 0.670 5.019 4.350 -0.002 0.000 0.299 193 T C -1.574 173.281 174.700 0.258 0.000 1.093 193 T CA -0.410 61.821 62.100 0.218 0.000 1.002 193 T CB 1.122 69.813 68.868 -0.294 0.000 1.127 193 T HN 0.679 nan 8.240 nan 0.000 0.488 194 I N 2.906 123.469 120.570 -0.012 0.000 2.466 194 I HA 0.408 4.577 4.170 -0.002 0.000 0.289 194 I C -0.979 174.865 176.117 -0.454 0.000 1.026 194 I CA -0.780 60.318 61.300 -0.337 0.000 1.078 194 I CB 1.548 39.102 38.000 -0.745 0.000 1.249 194 I HN 0.559 nan 8.210 nan 0.000 0.429 195 D N 6.309 126.173 120.400 -0.894 0.000 2.343 195 D HA 0.117 4.757 4.640 -0.002 0.000 0.255 195 D C 0.630 176.529 176.300 -0.669 0.000 1.187 195 D CA -0.026 53.112 54.000 -1.437 0.000 0.875 195 D CB 1.479 41.159 40.800 -1.867 0.000 1.136 195 D HN 0.354 nan 8.370 nan 0.000 0.469 196 V N 1.513 121.083 119.914 -0.574 0.000 3.319 196 V HA 0.351 4.470 4.120 -0.002 0.000 0.317 196 V C 0.274 176.273 176.094 -0.158 0.000 1.411 196 V CA -0.933 61.257 62.300 -0.183 0.000 1.112 196 V CB -1.110 30.609 31.823 -0.173 0.000 1.031 196 V HN 0.282 nan 8.190 nan 0.000 0.448 197 W N 1.891 122.786 121.300 -0.675 0.000 2.293 197 W HA 0.198 4.857 4.660 -0.001 0.000 0.342 197 W C 1.591 177.623 176.519 -0.811 0.000 1.274 197 W CA 0.507 57.407 57.345 -0.741 0.000 1.290 197 W CB 0.104 28.904 29.460 -1.101 0.000 1.176 197 W HN 0.289 nan 8.180 nan 0.000 0.570 198 E N 0.726 120.595 120.200 -0.552 0.000 2.160 198 E HA -0.286 4.063 4.350 -0.002 0.000 0.195 198 E C 2.052 178.191 176.600 -0.768 0.000 0.991 198 E CA 1.644 57.527 56.400 -0.862 0.000 0.810 198 E CB -0.291 29.091 29.700 -0.530 0.000 0.742 198 E HN 0.672 nan 8.360 nan 0.000 0.466 199 H N -0.505 118.307 119.070 -0.430 0.000 2.489 199 H HA 0.052 4.607 4.556 -0.002 0.000 0.293 199 H C 1.897 176.886 175.328 -0.566 0.000 1.066 199 H CA 0.855 56.621 56.048 -0.469 0.000 1.305 199 H CB -0.079 29.293 29.762 -0.649 0.000 1.386 199 H HN 0.124 nan 8.280 nan 0.000 0.551 200 A N 1.222 123.678 122.820 -0.607 0.000 2.019 200 A HA -0.148 4.171 4.320 -0.002 0.000 0.219 200 A C 1.680 179.158 177.584 -0.176 0.000 1.164 200 A CA 1.390 53.221 52.037 -0.342 0.000 0.644 200 A CB -0.704 18.143 19.000 -0.255 0.000 0.805 200 A HN 0.798 nan 8.150 nan 0.000 0.449 201 Y N -7.212 112.862 120.300 -0.377 0.000 2.476 201 Y HA 0.387 4.936 4.550 -0.002 0.000 0.261 201 Y C 1.585 177.452 175.900 -0.055 0.000 1.077 201 Y CA -0.516 57.356 58.100 -0.380 0.000 1.240 201 Y CB -0.271 37.546 38.460 -1.071 0.000 1.317 201 Y HN 0.034 nan 8.280 nan 0.000 0.540 202 Y N 1.716 121.796 120.300 -0.368 0.000 2.224 202 Y HA -0.120 4.429 4.550 -0.002 0.000 0.289 202 Y C 1.957 177.831 175.900 -0.044 0.000 1.146 202 Y CA 1.902 59.877 58.100 -0.209 0.000 1.182 202 Y CB -0.086 38.191 38.460 -0.305 0.000 0.983 202 Y HN 0.213 nan 8.280 nan 0.000 0.524 203 L N -0.622 120.636 121.223 0.058 0.000 2.201 203 L HA -0.200 4.139 4.340 -0.002 0.000 0.212 203 L C 1.469 178.329 176.870 -0.016 0.000 1.105 203 L CA 1.261 56.120 54.840 0.032 0.000 0.775 203 L CB -0.308 41.790 42.059 0.064 0.000 0.913 203 L HN 0.214 nan 8.230 nan 0.000 0.440 204 D N -1.219 119.184 120.400 0.005 0.000 2.379 204 D HA 0.025 4.664 4.640 -0.002 0.000 0.218 204 D C 1.508 177.518 176.300 -0.483 0.000 1.006 204 D CA 1.017 54.916 54.000 -0.167 0.000 0.893 204 D CB 0.380 41.169 40.800 -0.019 0.000 1.019 204 D HN 0.247 nan 8.370 nan 0.000 0.503 205 F N -0.022 119.914 119.950 -0.022 0.000 2.831 205 F HA 0.132 4.658 4.527 -0.002 0.000 0.334 205 F C 0.968 176.663 175.800 -0.174 0.000 1.071 205 F CA -0.381 57.599 58.000 -0.032 0.000 1.172 205 F CB 0.450 39.484 39.000 0.057 0.000 1.054 205 F HN -0.338 nan 8.300 nan 0.000 0.572 206 Q N 0.980 120.581 119.800 -0.332 0.000 2.049 206 Q HA -0.365 3.974 4.340 -0.002 0.000 0.409 206 Q C 1.476 177.130 176.000 -0.577 0.000 0.726 206 Q CA 2.089 57.226 55.803 -1.110 0.000 0.896 206 Q CB -1.336 27.004 28.738 -0.663 0.000 3.134 206 Q HN 0.442 nan 8.270 nan 0.000 0.836 207 N N 1.009 119.585 118.700 -0.206 0.000 2.512 207 N HA -0.121 4.618 4.740 -0.002 0.000 0.183 207 N C -0.055 175.517 175.510 0.104 0.000 1.073 207 N CA 0.979 54.092 53.050 0.104 0.000 0.911 207 N CB -0.080 38.469 38.487 0.104 0.000 0.964 207 N HN 0.352 nan 8.380 nan 0.000 0.447 208 R N 1.453 121.998 120.500 0.076 0.000 4.164 208 R HA 0.174 4.513 4.340 -0.002 0.000 0.195 208 R C 1.339 177.581 176.300 -0.097 0.000 1.712 208 R CA -0.251 55.877 56.100 0.046 0.000 1.457 208 R CB 0.164 30.543 30.300 0.131 0.000 1.387 208 R HN 0.237 nan 8.270 nan 0.000 0.785 209 R N 1.610 121.956 120.500 -0.256 0.000 2.081 209 R HA -0.095 4.244 4.340 -0.002 0.000 0.235 209 R C -0.875 175.211 176.300 -0.357 0.000 1.131 209 R CA 1.362 57.106 56.100 -0.594 0.000 0.960 209 R CB -0.545 29.419 30.300 -0.560 0.000 0.856 209 R HN 0.239 nan 8.270 nan 0.000 0.436 210 P HA -0.120 nan 4.420 nan 0.000 0.215 210 P C 0.406 177.597 177.300 -0.182 0.000 1.153 210 P CA 1.334 64.328 63.100 -0.178 0.000 0.853 210 P CB -0.052 31.585 31.700 -0.104 0.000 0.788 211 D N -1.729 118.586 120.400 -0.142 0.000 2.097 211 D HA -0.195 4.444 4.640 -0.002 0.000 0.195 211 D C 1.876 177.940 176.300 -0.393 0.000 0.989 211 D CA 1.124 55.059 54.000 -0.108 0.000 0.827 211 D CB -1.156 39.718 40.800 0.125 0.000 0.966 211 D HN 0.179 nan 8.370 nan 0.000 0.456 212 Y N 1.701 121.386 120.300 -1.026 0.000 2.102 212 Y HA -0.248 4.301 4.550 -0.002 0.000 0.280 212 Y C 2.132 177.719 175.900 -0.522 0.000 1.178 212 Y CA 1.387 58.677 58.100 -1.351 0.000 1.146 212 Y CB -0.658 37.079 38.460 -1.204 0.000 0.968 212 Y HN -0.062 nan 8.280 nan 0.000 0.504 213 I N -0.678 119.496 120.570 -0.660 0.000 2.286 213 I HA -0.300 3.869 4.170 -0.002 0.000 0.248 213 I C 2.843 178.831 176.117 -0.215 0.000 1.115 213 I CA 1.656 62.633 61.300 -0.539 0.000 1.392 213 I CB -0.679 37.095 38.000 -0.377 0.000 1.065 213 I HN 0.285 nan 8.210 nan 0.000 0.418 214 S N 0.357 115.953 115.700 -0.174 0.000 2.368 214 S HA -0.127 4.342 4.470 -0.002 0.000 0.225 214 S C 2.101 176.697 174.600 -0.007 0.000 1.030 214 S CA 1.338 59.505 58.200 -0.055 0.000 0.999 214 S CB -0.200 62.975 63.200 -0.043 0.000 0.844 214 S HN 0.224 nan 8.310 nan 0.000 0.459 215 V N 1.352 121.246 119.914 -0.035 0.000 2.427 215 V HA -0.063 4.056 4.120 -0.002 0.000 0.248 215 V C 1.963 178.076 176.094 0.031 0.000 1.051 215 V CA 1.912 64.236 62.300 0.041 0.000 1.048 215 V CB -0.862 31.049 31.823 0.147 0.000 0.666 215 V HN 0.645 nan 8.190 nan 0.000 0.456 216 F N 0.165 120.003 119.950 -0.187 0.000 2.095 216 F HA -0.257 4.269 4.527 -0.001 0.000 0.298 216 F C 2.360 178.093 175.800 -0.110 0.000 1.104 216 F CA 2.012 59.905 58.000 -0.178 0.000 1.232 216 F CB -0.124 38.673 39.000 -0.339 0.000 0.987 216 F HN 0.055 nan 8.300 nan 0.000 0.475 217 M N -0.272 119.405 119.600 0.128 0.000 2.254 217 M HA -0.130 4.349 4.480 -0.002 0.000 0.265 217 M C 1.757 178.091 176.300 0.056 0.000 1.066 217 M CA 1.509 56.863 55.300 0.090 0.000 1.123 217 M CB -1.339 31.393 32.600 0.220 0.000 1.388 217 M HN 0.211 nan 8.290 nan 0.000 0.425 218 D N 0.067 120.496 120.400 0.048 0.000 2.234 218 D HA -0.069 4.570 4.640 -0.002 0.000 0.205 218 D C 1.694 178.000 176.300 0.009 0.000 0.962 218 D CA 1.126 55.164 54.000 0.065 0.000 0.855 218 D CB 0.418 41.257 40.800 0.065 0.000 0.951 218 D HN 0.231 nan 8.370 nan 0.000 0.500 219 K N -1.565 118.799 120.400 -0.059 0.000 2.544 219 K HA 0.310 4.630 4.320 -0.002 0.000 0.213 219 K C 1.423 177.915 176.600 -0.181 0.000 1.392 219 K CA -0.024 56.214 56.287 -0.081 0.000 0.980 219 K CB 1.032 33.518 32.500 -0.023 0.000 1.177 219 K HN 0.015 nan 8.250 nan 0.000 0.570 220 L N 0.262 121.289 121.223 -0.327 0.000 2.500 220 L HA 0.242 4.581 4.340 -0.002 0.000 0.219 220 L C 0.735 177.206 176.870 -0.666 0.000 1.057 220 L CA -0.106 54.449 54.840 -0.476 0.000 0.854 220 L CB 0.514 42.261 42.059 -0.521 0.000 1.078 220 L HN -0.080 nan 8.230 nan 0.000 0.480 221 V N 1.100 120.489 119.914 -0.876 0.000 2.599 221 V HA -0.022 4.097 4.120 -0.002 0.000 0.300 221 V C 0.546 176.191 176.094 -0.748 0.000 1.034 221 V CA 0.140 61.858 62.300 -0.970 0.000 1.115 221 V CB 1.359 32.503 31.823 -1.132 0.000 0.934 221 V HN 0.265 nan 8.190 nan 0.000 0.485 222 S N 6.784 122.134 115.700 -0.585 0.000 2.464 222 S HA 0.239 4.708 4.470 -0.002 0.000 0.313 222 S C 0.424 174.834 174.600 -0.317 0.000 1.078 222 S CA -0.518 57.466 58.200 -0.360 0.000 1.096 222 S CB -0.025 63.053 63.200 -0.203 0.000 1.032 222 S HN 0.828 nan 8.310 nan 0.000 0.498 223 W N 2.709 123.967 121.300 -0.069 0.000 2.425 223 W HA -0.045 4.613 4.660 -0.002 0.000 0.277 223 W C 1.585 178.081 176.519 -0.039 0.000 1.231 223 W CA 0.140 57.456 57.345 -0.048 0.000 1.248 223 W CB 0.010 29.431 29.460 -0.065 0.000 1.117 223 W HN 0.580 nan 8.180 nan 0.000 0.568 224 D N 0.301 120.784 120.400 0.139 0.000 2.123 224 D HA -0.196 4.443 4.640 -0.002 0.000 0.196 224 D C 2.232 178.564 176.300 0.054 0.000 0.992 224 D CA 1.922 55.968 54.000 0.076 0.000 0.833 224 D CB -0.899 39.920 40.800 0.032 0.000 0.954 224 D HN 0.131 nan 8.370 nan 0.000 0.455 225 A N 0.582 123.407 122.820 0.009 0.000 1.902 225 A HA -0.137 4.182 4.320 -0.002 0.000 0.217 225 A C 2.538 180.144 177.584 0.037 0.000 1.181 225 A CA 1.393 53.421 52.037 -0.015 0.000 0.623 225 A CB -0.733 18.209 19.000 -0.097 0.000 0.818 225 A HN 0.158 nan 8.150 nan 0.000 0.443 226 V N -0.309 119.652 119.914 0.080 0.000 2.358 226 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 226 V C 2.726 178.934 176.094 0.191 0.000 1.047 226 V CA 2.235 64.644 62.300 0.181 0.000 1.035 226 V CB -0.888 31.122 31.823 0.310 0.000 0.658 226 V HN 0.529 nan 8.190 nan 0.000 0.452 227 S N -0.058 115.739 115.700 0.162 0.000 2.368 227 S HA -0.182 4.287 4.470 -0.002 0.000 0.225 227 S C 2.281 176.923 174.600 0.069 0.000 1.030 227 S CA 1.697 59.958 58.200 0.101 0.000 0.999 227 S CB -0.277 62.969 63.200 0.077 0.000 0.844 227 S HN 0.597 nan 8.310 nan 0.000 0.459 228 S N 1.070 116.815 115.700 0.075 0.000 2.368 228 S HA -0.019 4.450 4.470 -0.002 0.000 0.225 228 S C 2.041 176.698 174.600 0.094 0.000 1.030 228 S CA 0.815 59.055 58.200 0.066 0.000 0.999 228 S CB -0.153 63.085 63.200 0.064 0.000 0.844 228 S HN 0.355 nan 8.310 nan 0.000 0.459 229 R N 0.682 121.280 120.500 0.164 0.000 2.075 229 R HA 0.014 4.353 4.340 -0.002 0.000 0.232 229 R C 2.274 178.654 176.300 0.133 0.000 1.126 229 R CA 0.785 57.061 56.100 0.294 0.000 0.963 229 R CB -1.168 29.408 30.300 0.460 0.000 0.858 229 R HN 0.356 nan 8.270 nan 0.000 0.435 230 L N 2.011 123.283 121.223 0.083 0.000 2.079 230 L HA -0.158 4.181 4.340 -0.002 0.000 0.210 230 L C 1.800 178.555 176.870 -0.192 0.000 1.081 230 L CA 1.811 56.609 54.840 -0.069 0.000 0.752 230 L CB -0.425 41.617 42.059 -0.028 0.000 0.896 230 L HN 0.145 nan 8.230 nan 0.000 0.433 231 E N -0.968 119.168 120.200 -0.107 0.000 2.077 231 E HA -0.267 4.082 4.350 -0.002 0.000 0.193 231 E C 2.145 178.651 176.600 -0.156 0.000 0.989 231 E CA 1.496 57.827 56.400 -0.115 0.000 0.800 231 E CB -0.164 29.505 29.700 -0.051 0.000 0.746 231 E HN 0.659 nan 8.360 nan 0.000 0.452 232 Q N 0.367 120.071 119.800 -0.159 0.000 2.084 232 Q HA -0.128 4.212 4.340 -0.002 0.000 0.202 232 Q C 2.236 177.943 176.000 -0.488 0.000 0.978 232 Q CA 1.435 57.109 55.803 -0.216 0.000 0.844 232 Q CB -0.177 28.512 28.738 -0.082 0.000 0.898 232 Q HN 0.247 nan 8.270 nan 0.000 0.426 233 A N 1.345 123.706 122.820 -0.765 0.000 1.902 233 A HA -0.202 4.117 4.320 -0.002 0.000 0.217 233 A C 1.942 179.267 177.584 -0.431 0.000 1.181 233 A CA 1.334 52.863 52.037 -0.845 0.000 0.623 233 A CB -0.241 18.387 19.000 -0.620 0.000 0.818 233 A HN 0.077 nan 8.150 nan 0.000 0.443 234 K N -0.106 120.034 120.400 -0.434 0.000 2.057 234 K HA -0.020 4.299 4.320 -0.002 0.000 0.206 234 K C 2.294 178.813 176.600 -0.135 0.000 1.050 234 K CA 1.269 57.384 56.287 -0.287 0.000 0.935 234 K CB -0.803 31.541 32.500 -0.260 0.000 0.715 234 K HN 0.442 nan 8.250 nan 0.000 0.439 235 A N 1.618 124.354 122.820 -0.139 0.000 1.908 235 A HA -0.118 4.201 4.320 -0.002 0.000 0.218 235 A C 2.280 179.834 177.584 -0.049 0.000 1.181 235 A CA 1.277 53.269 52.037 -0.076 0.000 0.627 235 A CB -0.681 18.280 19.000 -0.065 0.000 0.818 235 A HN 0.195 nan 8.150 nan 0.000 0.445 236 L N 0.240 121.420 121.223 -0.073 0.000 2.376 236 L HA -0.079 4.260 4.340 -0.002 0.000 0.219 236 L C 2.112 178.996 176.870 0.024 0.000 1.133 236 L CA 1.287 56.118 54.840 -0.014 0.000 0.816 236 L CB -0.091 41.964 42.059 -0.006 0.000 0.933 236 L HN 0.576 nan 8.230 nan 0.000 0.449 237 S N -1.757 113.962 115.700 0.032 0.000 2.629 237 S HA 0.399 4.868 4.470 -0.002 0.000 0.236 237 S C 0.839 175.474 174.600 0.059 0.000 1.010 237 S CA -0.148 58.097 58.200 0.075 0.000 0.981 237 S CB 0.226 63.529 63.200 0.171 0.000 0.919 237 S HN 0.153 nan 8.310 nan 0.000 0.514 238 A N 0.000 122.839 122.820 0.031 0.000 2.254 238 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 238 A CA 0.000 52.051 52.037 0.023 0.000 0.836 238 A CB 0.000 19.004 19.000 0.007 0.000 0.831 238 A HN 0.000 nan 8.150 nan 0.000 0.486