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 1ulh_1_B DATA FIRST_RESID 35 DATA SEQUENCE EDFVDPWTVQ TSSAKGIDYD KLIVRFGSSK IDKELINRIE RATGQRPHHF DATA SEQUENCE LRRGIFFSHR DMNQVLDAYE NKKPFYLYTG RGPSSEAMHV GHLIPFIFTK DATA SEQUENCE WLQDVFNVPL VIQMTDDEKY LWKDLTLDQA YSYAVENAKD IIACGFDINK DATA SEQUENCE TFIFSDLDYM GMSSGFYKNV VKIQKHVTFN QVKGIFGFTD SDCIGKISFP DATA SEQUENCE AIQAAPSFSN SFPQIFRDRT DIQCLIPCAI DQDPYFRMTR DVAPRIGYPK DATA SEQUENCE PALLHSTFFP ALQGAQTKMS ASDPNSSIFL TDTAKQIKTK VNKHAFSGGR DATA SEQUENCE XXXXXXXXXG GNCDVDVSFM YLTFFLEDDD KLEQIRKDYT SGAMLTGELK DATA SEQUENCE KALIEVLQPL IAEHQARRKE VTDEIVKEFM TPRKLSFD 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 35 E HA 0.000 nan 4.350 nan 0.000 0.291 35 E C 0.000 176.543 176.600 -0.095 0.000 1.382 35 E CA 0.000 56.302 56.400 -0.164 0.000 0.976 35 E CB 0.000 29.561 29.700 -0.232 0.000 0.812 36 D N 0.416 120.780 120.400 -0.061 0.000 4.515 36 D HA -0.283 4.355 4.640 -0.003 0.000 0.300 36 D C -0.212 176.149 176.300 0.102 0.000 0.559 36 D CA 2.403 56.415 54.000 0.019 0.000 1.531 36 D CB -0.792 40.033 40.800 0.041 0.000 0.894 36 D HN 0.245 nan 8.370 nan 0.000 0.374 37 F N 0.612 120.517 119.950 -0.076 0.000 2.426 37 F HA 0.499 5.024 4.527 -0.003 0.000 0.348 37 F C -0.487 175.283 175.800 -0.051 0.000 1.124 37 F CA -0.592 57.381 58.000 -0.044 0.000 1.008 37 F CB 1.461 40.445 39.000 -0.027 0.000 1.139 37 F HN -0.188 nan 8.300 nan 0.000 0.452 38 V N 5.452 125.057 119.914 -0.516 0.000 2.488 38 V HA 0.390 4.508 4.120 -0.003 0.000 0.293 38 V C -1.121 174.784 176.094 -0.315 0.000 1.027 38 V CA -0.570 61.556 62.300 -0.289 0.000 0.862 38 V CB 1.513 33.297 31.823 -0.065 0.000 1.008 38 V HN 0.681 nan 8.190 nan 0.000 0.428 39 D N 4.614 124.860 120.400 -0.257 0.000 2.636 39 D HA 0.539 5.177 4.640 -0.003 0.000 0.275 39 D C -2.151 174.110 176.300 -0.065 0.000 1.130 39 D CA -1.285 52.621 54.000 -0.156 0.000 1.031 39 D CB 2.618 43.395 40.800 -0.039 0.000 1.451 39 D HN 0.132 nan 8.370 nan 0.000 0.505 40 P HA 0.056 nan 4.420 nan 0.000 0.234 40 P C 0.336 177.280 177.300 -0.594 0.000 1.167 40 P CA 0.760 63.547 63.100 -0.522 0.000 0.763 40 P CB 0.283 31.381 31.700 -1.003 0.000 0.835 41 W N -1.073 120.282 121.300 0.093 0.000 2.741 41 W HA 0.251 4.909 4.660 -0.004 0.000 0.317 41 W C 0.328 176.905 176.519 0.096 0.000 1.029 41 W CA 0.110 57.509 57.345 0.091 0.000 1.511 41 W CB 0.197 29.724 29.460 0.112 0.000 1.025 41 W HN -0.090 nan 8.180 nan 0.000 0.554 42 T N -1.388 113.358 114.554 0.321 0.000 2.923 42 T HA 0.633 4.981 4.350 -0.003 0.000 0.311 42 T C -1.328 173.434 174.700 0.104 0.000 1.183 42 T CA -0.498 61.740 62.100 0.231 0.000 1.020 42 T CB 2.642 71.709 68.868 0.333 0.000 1.165 42 T HN -0.294 nan 8.240 nan 0.000 0.482 43 V N 2.192 122.090 119.914 -0.027 0.000 2.567 43 V HA 0.728 4.846 4.120 -0.003 0.000 0.298 43 V C -0.908 175.123 176.094 -0.105 0.000 1.047 43 V CA -0.517 61.667 62.300 -0.193 0.000 0.880 43 V CB 1.610 33.078 31.823 -0.592 0.000 1.009 43 V HN 1.057 nan 8.190 nan 0.000 0.429 44 Q N 2.128 121.910 119.800 -0.031 0.000 2.345 44 Q HA 0.837 5.175 4.340 -0.003 0.000 0.275 44 Q C -0.989 174.985 176.000 -0.043 0.000 1.063 44 Q CA -0.219 55.567 55.803 -0.028 0.000 0.819 44 Q CB 2.807 31.560 28.738 0.025 0.000 1.356 44 Q HN 0.855 nan 8.270 nan 0.000 0.418 45 T N 0.001 114.511 114.554 -0.074 0.000 2.868 45 T HA 0.337 4.685 4.350 -0.003 0.000 0.306 45 T C 0.376 175.028 174.700 -0.079 0.000 1.224 45 T CA -0.134 61.917 62.100 -0.082 0.000 1.012 45 T CB 1.450 70.247 68.868 -0.117 0.000 1.221 45 T HN 0.596 nan 8.240 nan 0.000 0.499 46 S N 0.190 115.846 115.700 -0.072 0.000 2.421 46 S HA 0.096 4.564 4.470 -0.003 0.000 0.224 46 S C 1.292 175.844 174.600 -0.080 0.000 1.035 46 S CA 0.127 58.286 58.200 -0.069 0.000 0.953 46 S CB -0.092 63.075 63.200 -0.054 0.000 0.810 46 S HN 0.657 nan 8.310 nan 0.000 0.497 47 S N 1.280 116.931 115.700 -0.081 0.000 2.516 47 S HA 0.539 5.007 4.470 -0.003 0.000 0.282 47 S C 1.154 175.695 174.600 -0.098 0.000 1.286 47 S CA -0.088 58.063 58.200 -0.081 0.000 1.066 47 S CB 0.801 63.956 63.200 -0.076 0.000 0.884 47 S HN 0.569 nan 8.310 nan 0.000 0.491 48 A N 5.380 128.140 122.820 -0.100 0.000 2.121 48 A HA 0.027 4.345 4.320 -0.003 0.000 0.218 48 A C 1.989 179.530 177.584 -0.071 0.000 1.154 48 A CA 0.952 52.907 52.037 -0.136 0.000 0.679 48 A CB -0.280 18.624 19.000 -0.160 0.000 0.795 48 A HN 0.912 nan 8.150 nan 0.000 0.458 49 K N -0.871 119.507 120.400 -0.037 0.000 2.439 49 K HA 0.244 4.562 4.320 -0.003 0.000 0.197 49 K C 0.973 177.564 176.600 -0.016 0.000 1.041 49 K CA 0.405 56.691 56.287 -0.002 0.000 0.970 49 K CB -0.218 32.282 32.500 -0.000 0.000 0.773 49 K HN 0.648 nan 8.250 nan 0.000 0.479 50 G N 1.272 110.035 108.800 -0.062 0.000 2.631 50 G HA2 -0.221 3.738 3.960 -0.003 0.000 0.504 50 G HA3 -0.221 3.738 3.960 -0.003 0.000 0.504 50 G C -0.712 174.066 174.900 -0.203 0.000 1.306 50 G CA -0.982 44.065 45.100 -0.089 0.000 0.897 50 G HN 0.050 nan 8.290 nan 0.000 0.520 51 I N 1.336 121.702 120.570 -0.340 0.000 2.683 51 I HA 0.116 4.284 4.170 -0.003 0.000 0.286 51 I C 0.955 176.609 176.117 -0.773 0.000 1.175 51 I CA 0.122 61.082 61.300 -0.566 0.000 1.429 51 I CB 0.791 38.379 38.000 -0.687 0.000 1.371 51 I HN 0.482 nan 8.210 nan 0.000 0.569 52 D N 6.379 126.494 120.400 -0.475 0.000 2.367 52 D HA -0.045 4.593 4.640 -0.003 0.000 0.255 52 D C 0.751 176.827 176.300 -0.374 0.000 1.300 52 D CA 0.199 53.998 54.000 -0.334 0.000 0.959 52 D CB 0.207 40.894 40.800 -0.187 0.000 1.064 52 D HN 0.458 nan 8.370 nan 0.000 0.509 53 Y N 1.791 121.971 120.300 -0.200 0.000 2.352 53 Y HA -0.140 4.409 4.550 -0.002 0.000 0.292 53 Y C 1.780 177.660 175.900 -0.034 0.000 1.136 53 Y CA 0.710 58.656 58.100 -0.257 0.000 1.227 53 Y CB 0.201 38.165 38.460 -0.828 0.000 0.991 53 Y HN 0.364 nan 8.280 nan 0.000 0.545 54 D N -0.428 120.022 120.400 0.085 0.000 2.269 54 D HA -0.086 4.552 4.640 -0.003 0.000 0.208 54 D C 1.739 178.070 176.300 0.051 0.000 0.963 54 D CA 0.949 55.011 54.000 0.105 0.000 0.864 54 D CB -0.019 40.818 40.800 0.062 0.000 0.936 54 D HN 0.251 nan 8.370 nan 0.000 0.505 55 K N -0.071 120.319 120.400 -0.016 0.000 2.137 55 K HA 0.125 4.443 4.320 -0.003 0.000 0.202 55 K C 1.919 178.457 176.600 -0.104 0.000 1.052 55 K CA 0.145 56.398 56.287 -0.057 0.000 0.961 55 K CB 0.093 32.539 32.500 -0.091 0.000 0.741 55 K HN 0.117 nan 8.250 nan 0.000 0.452 56 L N 1.230 122.361 121.223 -0.152 0.000 2.191 56 L HA -0.143 4.195 4.340 -0.003 0.000 0.212 56 L C 2.088 178.830 176.870 -0.213 0.000 1.103 56 L CA 1.116 55.747 54.840 -0.348 0.000 0.769 56 L CB -0.142 41.711 42.059 -0.344 0.000 0.908 56 L HN 0.249 nan 8.230 nan 0.000 0.438 57 I N -1.274 119.309 120.570 0.023 0.000 2.394 57 I HA -0.243 3.925 4.170 -0.003 0.000 0.251 57 I C 2.257 178.407 176.117 0.055 0.000 1.136 57 I CA 0.737 62.088 61.300 0.085 0.000 1.425 57 I CB 0.019 38.108 38.000 0.149 0.000 1.079 57 I HN 0.052 nan 8.210 nan 0.000 0.425 58 V N 0.552 120.481 119.914 0.024 0.000 2.323 58 V HA -0.193 3.925 4.120 -0.003 0.000 0.244 58 V C 2.468 178.585 176.094 0.037 0.000 1.041 58 V CA 1.589 63.904 62.300 0.025 0.000 1.025 58 V CB -0.722 31.108 31.823 0.010 0.000 0.656 58 V HN 0.331 nan 8.190 nan 0.000 0.451 59 R N -0.614 119.891 120.500 0.009 0.000 2.070 59 R HA -0.093 4.246 4.340 -0.003 0.000 0.233 59 R C 2.231 178.669 176.300 0.230 0.000 1.137 59 R CA 1.633 57.770 56.100 0.061 0.000 0.945 59 R CB -0.391 29.893 30.300 -0.026 0.000 0.845 59 R HN 0.363 nan 8.270 nan 0.000 0.430 60 F N -0.315 119.613 119.950 -0.037 0.000 2.407 60 F HA 0.139 4.665 4.527 -0.003 0.000 0.299 60 F C 1.779 177.559 175.800 -0.034 0.000 1.097 60 F CA 1.160 59.127 58.000 -0.055 0.000 1.422 60 F CB -0.646 38.306 39.000 -0.080 0.000 1.067 60 F HN 0.347 nan 8.300 nan 0.000 0.539 61 G N 0.145 109.048 108.800 0.171 0.000 2.143 61 G HA2 -0.292 3.667 3.960 -0.003 0.000 0.248 61 G HA3 -0.292 3.667 3.960 -0.003 0.000 0.248 61 G C 0.627 175.564 174.900 0.060 0.000 0.991 61 G CA 0.511 45.663 45.100 0.087 0.000 0.689 61 G HN 0.598 nan 8.290 nan 0.000 0.522 62 S N -0.560 115.193 115.700 0.087 0.000 2.632 62 S HA 0.807 5.275 4.470 -0.003 0.000 0.267 62 S C 0.486 175.046 174.600 -0.067 0.000 1.193 62 S CA 0.560 58.777 58.200 0.027 0.000 1.003 62 S CB 1.588 64.871 63.200 0.139 0.000 1.073 62 S HN 1.823 nan 8.310 nan 0.000 0.553 63 S N -0.596 114.971 115.700 -0.223 0.000 2.536 63 S HA 0.616 5.084 4.470 -0.003 0.000 0.298 63 S C -0.861 173.646 174.600 -0.155 0.000 1.083 63 S CA -1.017 57.050 58.200 -0.222 0.000 0.995 63 S CB 1.294 64.283 63.200 -0.352 0.000 1.058 63 S HN 0.816 nan 8.310 nan 0.000 0.488 64 K N 1.885 122.286 120.400 0.002 0.000 2.350 64 K HA 0.322 4.640 4.320 -0.003 0.000 0.279 64 K C -0.692 176.000 176.600 0.154 0.000 1.027 64 K CA -0.410 55.926 56.287 0.083 0.000 0.969 64 K CB -0.087 32.481 32.500 0.114 0.000 0.954 64 K HN 0.732 nan 8.250 nan 0.000 0.474 65 I N 5.106 125.771 120.570 0.158 0.000 2.471 65 I HA -0.019 4.149 4.170 -0.003 0.000 0.294 65 I C 0.377 176.557 176.117 0.104 0.000 1.123 65 I CA 0.009 61.399 61.300 0.150 0.000 1.336 65 I CB 0.156 38.221 38.000 0.107 0.000 1.430 65 I HN 0.604 nan 8.210 nan 0.000 0.533 66 D N 6.319 126.771 120.400 0.087 0.000 2.361 66 D HA 0.025 4.663 4.640 -0.003 0.000 0.239 66 D C 1.158 177.488 176.300 0.050 0.000 1.200 66 D CA -0.007 54.033 54.000 0.066 0.000 0.915 66 D CB 1.060 41.896 40.800 0.059 0.000 1.170 66 D HN 0.422 nan 8.370 nan 0.000 0.444 67 K N 0.676 121.103 120.400 0.046 0.000 2.063 67 K HA -0.199 4.119 4.320 -0.003 0.000 0.208 67 K C 1.556 178.177 176.600 0.035 0.000 1.048 67 K CA 1.245 57.556 56.287 0.039 0.000 0.928 67 K CB 0.044 32.565 32.500 0.035 0.000 0.713 67 K HN 0.242 nan 8.250 nan 0.000 0.442 68 E N 0.815 121.034 120.200 0.032 0.000 2.435 68 E HA -0.000 4.348 4.350 -0.003 0.000 0.195 68 E C 1.514 178.127 176.600 0.020 0.000 1.029 68 E CA 0.109 56.525 56.400 0.027 0.000 0.865 68 E CB 0.132 29.848 29.700 0.026 0.000 0.833 68 E HN 0.187 nan 8.360 nan 0.000 0.510 69 L N -0.145 121.085 121.223 0.011 0.000 2.240 69 L HA 0.034 4.372 4.340 -0.003 0.000 0.211 69 L C 1.660 178.532 176.870 0.003 0.000 1.106 69 L CA 0.635 55.464 54.840 -0.018 0.000 0.793 69 L CB 0.042 42.056 42.059 -0.075 0.000 0.927 69 L HN 0.166 nan 8.230 nan 0.000 0.446 70 I N -0.237 120.351 120.570 0.029 0.000 2.394 70 I HA -0.290 3.878 4.170 -0.003 0.000 0.251 70 I C 1.877 178.034 176.117 0.066 0.000 1.136 70 I CA 1.496 62.832 61.300 0.059 0.000 1.425 70 I CB -0.556 37.479 38.000 0.059 0.000 1.079 70 I HN 0.368 nan 8.210 nan 0.000 0.425 71 N N 0.764 119.494 118.700 0.049 0.000 2.171 71 N HA -0.172 4.567 4.740 -0.003 0.000 0.184 71 N C 2.008 177.548 175.510 0.050 0.000 1.021 71 N CA 0.553 53.632 53.050 0.047 0.000 0.854 71 N CB -0.066 38.442 38.487 0.036 0.000 0.994 71 N HN 0.221 nan 8.380 nan 0.000 0.426 72 R N 1.279 121.806 120.500 0.045 0.000 2.127 72 R HA -0.066 4.272 4.340 -0.003 0.000 0.238 72 R C 1.797 178.141 176.300 0.073 0.000 1.134 72 R CA 1.070 57.201 56.100 0.051 0.000 0.975 72 R CB -0.049 30.271 30.300 0.033 0.000 0.865 72 R HN 0.188 nan 8.270 nan 0.000 0.447 73 I N 0.512 121.131 120.570 0.082 0.000 2.353 73 I HA -0.153 4.015 4.170 -0.003 0.000 0.248 73 I C 2.230 178.382 176.117 0.058 0.000 1.119 73 I CA 1.302 62.669 61.300 0.111 0.000 1.417 73 I CB -1.229 36.879 38.000 0.179 0.000 1.078 73 I HN 0.392 nan 8.210 nan 0.000 0.421 74 E N 1.520 121.762 120.200 0.071 0.000 2.028 74 E HA -0.181 4.167 4.350 -0.003 0.000 0.190 74 E C 2.438 179.055 176.600 0.029 0.000 0.984 74 E CA 0.967 57.400 56.400 0.054 0.000 0.800 74 E CB 0.054 29.790 29.700 0.060 0.000 0.758 74 E HN 0.268 nan 8.360 nan 0.000 0.448 75 R N -0.084 120.440 120.500 0.040 0.000 2.083 75 R HA -0.131 4.208 4.340 -0.003 0.000 0.237 75 R C 2.358 178.689 176.300 0.051 0.000 1.137 75 R CA 1.349 57.473 56.100 0.040 0.000 0.951 75 R CB -0.336 29.991 30.300 0.045 0.000 0.851 75 R HN 0.227 nan 8.270 nan 0.000 0.434 76 A N -0.017 122.851 122.820 0.080 0.000 2.067 76 A HA -0.111 4.207 4.320 -0.003 0.000 0.219 76 A C 1.925 179.592 177.584 0.139 0.000 1.158 76 A CA 1.788 53.925 52.037 0.166 0.000 0.661 76 A CB -0.259 18.906 19.000 0.275 0.000 0.801 76 A HN 0.518 nan 8.150 nan 0.000 0.452 77 T N -5.619 108.897 114.554 -0.062 0.000 3.003 77 T HA 0.408 4.756 4.350 -0.003 0.000 0.261 77 T C 1.256 175.882 174.700 -0.124 0.000 1.003 77 T CA 1.037 63.007 62.100 -0.217 0.000 0.917 77 T CB 0.012 68.521 68.868 -0.599 0.000 1.084 77 T HN 1.584 nan 8.240 nan 0.000 0.522 78 G N 1.806 110.577 108.800 -0.047 0.000 2.341 78 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.292 78 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.292 78 G C -0.268 174.619 174.900 -0.022 0.000 1.021 78 G CA 0.331 45.417 45.100 -0.023 0.000 0.905 78 G HN 0.681 nan 8.290 nan 0.000 0.508 79 Q N -1.517 118.275 119.800 -0.012 0.000 2.456 79 Q HA 0.448 4.786 4.340 -0.003 0.000 0.283 79 Q C 0.069 176.136 176.000 0.113 0.000 1.084 79 Q CA -1.085 54.743 55.803 0.043 0.000 0.801 79 Q CB 1.728 30.482 28.738 0.028 0.000 1.434 79 Q HN 0.414 nan 8.270 nan 0.000 0.419 80 R N 1.564 122.143 120.500 0.132 0.000 2.389 80 R HA 0.290 4.628 4.340 -0.003 0.000 0.295 80 R C -2.174 174.239 176.300 0.188 0.000 1.075 80 R CA -1.126 55.042 56.100 0.113 0.000 1.005 80 R CB 0.274 30.606 30.300 0.052 0.000 0.987 80 R HN 0.210 nan 8.270 nan 0.000 0.452 81 P HA -0.053 nan 4.420 nan 0.000 0.265 81 P C -0.929 176.229 177.300 -0.236 0.000 1.193 81 P CA 0.145 63.301 63.100 0.093 0.000 0.765 81 P CB 0.397 32.156 31.700 0.099 0.000 0.823 82 H N 3.216 121.641 119.070 -1.076 0.000 3.058 82 H HA -0.109 4.445 4.556 -0.003 0.000 0.347 82 H C 1.929 176.939 175.328 -0.530 0.000 1.087 82 H CA 0.420 55.800 56.048 -1.114 0.000 1.375 82 H CB 0.700 29.341 29.762 -1.868 0.000 1.312 82 H HN 0.580 nan 8.280 nan 0.000 0.607 83 H N 3.641 122.389 119.070 -0.537 0.000 2.387 83 H HA -0.171 4.383 4.556 -0.003 0.000 0.299 83 H C 1.599 176.887 175.328 -0.067 0.000 1.099 83 H CA 1.326 57.196 56.048 -0.297 0.000 1.315 83 H CB -0.631 28.902 29.762 -0.381 0.000 1.380 83 H HN 0.549 nan 8.280 nan 0.000 0.513 84 F N 1.131 120.921 119.950 -0.266 0.000 2.236 84 F HA -0.096 4.430 4.527 -0.003 0.000 0.302 84 F C 2.710 178.379 175.800 -0.218 0.000 1.073 84 F CA 0.507 58.313 58.000 -0.323 0.000 1.336 84 F CB -0.788 37.961 39.000 -0.417 0.000 1.040 84 F HN 0.134 nan 8.300 nan 0.000 0.507 85 L N -0.992 120.264 121.223 0.055 0.000 2.102 85 L HA -0.090 4.249 4.340 -0.003 0.000 0.202 85 L C 2.660 179.551 176.870 0.036 0.000 1.076 85 L CA 0.913 55.792 54.840 0.066 0.000 0.761 85 L CB -0.362 41.760 42.059 0.104 0.000 0.921 85 L HN -0.053 nan 8.230 nan 0.000 0.444 86 R N -0.018 120.488 120.500 0.010 0.000 2.092 86 R HA -0.091 4.247 4.340 -0.003 0.000 0.231 86 R C 1.646 177.942 176.300 -0.007 0.000 1.119 86 R CA 1.066 57.168 56.100 0.004 0.000 0.970 86 R CB 0.005 30.301 30.300 -0.007 0.000 0.864 86 R HN 0.312 nan 8.270 nan 0.000 0.440 87 R N -0.518 119.966 120.500 -0.028 0.000 2.426 87 R HA 0.148 4.486 4.340 -0.003 0.000 0.263 87 R C 0.556 176.789 176.300 -0.111 0.000 0.961 87 R CA 0.432 56.490 56.100 -0.069 0.000 1.086 87 R CB 0.851 31.087 30.300 -0.107 0.000 1.186 87 R HN 0.268 nan 8.270 nan 0.000 0.537 88 G N 1.404 110.164 108.800 -0.067 0.000 2.249 88 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.273 88 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.273 88 G C 0.618 175.404 174.900 -0.190 0.000 1.036 88 G CA 0.204 45.267 45.100 -0.063 0.000 0.824 88 G HN 0.399 nan 8.290 nan 0.000 0.504 89 I N -1.556 118.851 120.570 -0.271 0.000 2.400 89 I HA 0.212 4.380 4.170 -0.003 0.000 0.248 89 I C 0.802 176.622 176.117 -0.495 0.000 1.109 89 I CA 0.608 61.591 61.300 -0.528 0.000 1.425 89 I CB 0.069 37.626 38.000 -0.737 0.000 1.094 89 I HN 0.182 nan 8.210 nan 0.000 0.425 90 F N 1.122 120.873 119.950 -0.331 0.000 2.308 90 F HA 0.164 4.689 4.527 -0.002 0.000 0.370 90 F C 0.505 176.247 175.800 -0.097 0.000 1.100 90 F CA -0.740 57.066 58.000 -0.324 0.000 1.108 90 F CB 0.809 39.408 39.000 -0.668 0.000 1.293 90 F HN -0.031 nan 8.300 nan 0.000 0.478 91 F N 0.362 120.223 119.950 -0.148 0.000 2.767 91 F HA 0.436 4.961 4.527 -0.003 0.000 0.323 91 F C 0.163 175.980 175.800 0.029 0.000 1.091 91 F CA -0.516 57.441 58.000 -0.072 0.000 1.192 91 F CB -0.278 38.624 39.000 -0.163 0.000 1.056 91 F HN 0.186 nan 8.300 nan 0.000 0.571 92 S N 0.281 115.441 115.700 -0.899 0.000 2.542 92 S HA 0.708 5.176 4.470 -0.003 0.000 0.293 92 S C -1.217 173.179 174.600 -0.339 0.000 1.089 92 S CA -0.264 57.562 58.200 -0.623 0.000 0.961 92 S CB 0.936 63.642 63.200 -0.823 0.000 1.062 92 S HN 0.660 nan 8.310 nan 0.000 0.483 93 H N 0.919 119.793 119.070 -0.327 0.000 2.990 93 H HA 0.729 5.283 4.556 -0.003 0.000 0.336 93 H C -1.278 173.903 175.328 -0.244 0.000 1.306 93 H CA -1.089 54.742 56.048 -0.362 0.000 1.118 93 H CB 1.023 30.655 29.762 -0.217 0.000 1.856 93 H HN 0.469 nan 8.280 nan 0.000 0.538 94 R N 0.973 121.319 120.500 -0.258 0.000 2.514 94 R HA 0.197 4.535 4.340 -0.003 0.000 0.296 94 R C -1.120 175.182 176.300 0.004 0.000 1.012 94 R CA -0.627 55.367 56.100 -0.177 0.000 0.897 94 R CB 1.272 31.504 30.300 -0.114 0.000 1.184 94 R HN 0.957 nan 8.270 nan 0.000 0.440 95 D N 1.873 122.314 120.400 0.068 0.000 2.811 95 D HA -0.216 4.422 4.640 -0.003 0.000 0.231 95 D C 0.998 177.296 176.300 -0.004 0.000 1.157 95 D CA 0.991 55.020 54.000 0.048 0.000 0.716 95 D CB -0.419 40.371 40.800 -0.017 0.000 1.077 95 D HN 0.474 nan 8.370 nan 0.000 0.428 96 M N 0.455 120.088 119.600 0.055 0.000 2.213 96 M HA -0.068 4.410 4.480 -0.003 0.000 0.263 96 M C 1.502 177.673 176.300 -0.216 0.000 1.062 96 M CA 1.650 56.822 55.300 -0.213 0.000 1.105 96 M CB -0.153 32.205 32.600 -0.403 0.000 1.385 96 M HN -0.011 nan 8.290 nan 0.000 0.417 97 N N 0.120 118.736 118.700 -0.140 0.000 2.289 97 N HA -0.153 4.585 4.740 -0.003 0.000 0.184 97 N C 1.516 176.987 175.510 -0.063 0.000 1.016 97 N CA 1.204 54.203 53.050 -0.085 0.000 0.872 97 N CB -0.247 38.226 38.487 -0.024 0.000 0.973 97 N HN 0.632 nan 8.380 nan 0.000 0.433 98 Q N -0.446 119.313 119.800 -0.069 0.000 2.269 98 Q HA 0.084 4.422 4.340 -0.003 0.000 0.201 98 Q C 1.762 177.695 176.000 -0.110 0.000 0.946 98 Q CA 0.447 56.214 55.803 -0.060 0.000 0.877 98 Q CB 0.364 29.078 28.738 -0.039 0.000 0.963 98 Q HN 0.153 nan 8.270 nan 0.000 0.472 99 V N 0.841 120.619 119.914 -0.226 0.000 2.591 99 V HA -0.177 3.941 4.120 -0.003 0.000 0.249 99 V C 1.982 177.905 176.094 -0.285 0.000 1.053 99 V CA 1.256 63.307 62.300 -0.414 0.000 1.068 99 V CB -0.180 31.168 31.823 -0.792 0.000 0.689 99 V HN 0.317 nan 8.190 nan 0.000 0.462 100 L N -0.651 120.468 121.223 -0.174 0.000 2.179 100 L HA -0.078 4.261 4.340 -0.003 0.000 0.208 100 L C 2.260 179.173 176.870 0.072 0.000 1.096 100 L CA 1.040 55.881 54.840 0.002 0.000 0.779 100 L CB -0.525 41.534 42.059 0.001 0.000 0.922 100 L HN 0.285 nan 8.230 nan 0.000 0.443 101 D N 0.400 120.810 120.400 0.018 0.000 2.133 101 D HA -0.207 4.431 4.640 -0.003 0.000 0.195 101 D C 2.143 178.480 176.300 0.062 0.000 0.997 101 D CA 1.681 55.702 54.000 0.035 0.000 0.840 101 D CB 0.086 40.895 40.800 0.015 0.000 0.947 101 D HN 0.324 nan 8.370 nan 0.000 0.452 102 A N -0.743 122.120 122.820 0.071 0.000 1.935 102 A HA -0.123 4.195 4.320 -0.003 0.000 0.214 102 A C 2.132 179.831 177.584 0.192 0.000 1.178 102 A CA 0.782 52.887 52.037 0.114 0.000 0.640 102 A CB -0.913 18.156 19.000 0.115 0.000 0.825 102 A HN 0.315 nan 8.150 nan 0.000 0.447 103 Y N 0.808 121.177 120.300 0.115 0.000 2.207 103 Y HA -0.206 4.342 4.550 -0.003 0.000 0.287 103 Y C 2.284 178.276 175.900 0.154 0.000 1.156 103 Y CA 2.130 60.357 58.100 0.212 0.000 1.182 103 Y CB -0.189 38.458 38.460 0.312 0.000 0.979 103 Y HN 0.508 nan 8.280 nan 0.000 0.521 104 E N 0.049 120.335 120.200 0.144 0.000 2.110 104 E HA -0.235 4.113 4.350 -0.003 0.000 0.193 104 E C 1.088 177.671 176.600 -0.029 0.000 0.988 104 E CA 1.454 57.872 56.400 0.031 0.000 0.804 104 E CB -0.310 29.436 29.700 0.077 0.000 0.745 104 E HN 0.700 nan 8.360 nan 0.000 0.458 105 N N 0.138 118.842 118.700 0.008 0.000 2.383 105 N HA -0.008 4.730 4.740 -0.003 0.000 0.192 105 N C -0.378 175.126 175.510 -0.011 0.000 1.141 105 N CA -0.005 53.046 53.050 0.002 0.000 0.851 105 N CB 0.401 38.905 38.487 0.027 0.000 0.976 105 N HN 0.003 nan 8.380 nan 0.000 0.465 106 K N -0.164 120.206 120.400 -0.050 0.000 3.391 106 K HA -0.158 4.161 4.320 -0.003 0.000 0.307 106 K C -0.801 175.818 176.600 0.032 0.000 1.304 106 K CA 0.865 57.121 56.287 -0.051 0.000 0.904 106 K CB -1.708 30.765 32.500 -0.045 0.000 1.293 106 K HN 0.364 nan 8.250 nan 0.000 0.470 107 K N 2.149 122.596 120.400 0.078 0.000 2.248 107 K HA 0.229 4.547 4.320 -0.003 0.000 0.281 107 K C -1.788 174.931 176.600 0.198 0.000 1.054 107 K CA -1.589 54.772 56.287 0.124 0.000 0.903 107 K CB 1.139 33.706 32.500 0.112 0.000 1.077 107 K HN -0.033 nan 8.250 nan 0.000 0.474 108 P HA 0.074 nan 4.420 nan 0.000 0.274 108 P C -0.738 176.749 177.300 0.312 0.000 1.264 108 P CA -0.134 63.102 63.100 0.227 0.000 0.795 108 P CB 0.385 32.189 31.700 0.174 0.000 1.064 109 F N -2.316 117.728 119.950 0.157 0.000 2.741 109 F HA 0.652 5.177 4.527 -0.003 0.000 0.311 109 F C -1.735 174.189 175.800 0.206 0.000 1.149 109 F CA -1.418 56.651 58.000 0.115 0.000 0.930 109 F CB 0.710 39.691 39.000 -0.032 0.000 1.312 109 F HN 0.493 nan 8.300 nan 0.000 0.450 110 Y N 0.660 121.016 120.300 0.093 0.000 2.633 110 Y HA 0.867 5.415 4.550 -0.003 0.000 0.339 110 Y C -1.785 174.195 175.900 0.134 0.000 1.045 110 Y CA -1.785 56.313 58.100 -0.003 0.000 1.098 110 Y CB 1.709 40.277 38.460 0.181 0.000 1.296 110 Y HN 0.774 nan 8.280 nan 0.000 0.494 111 L N 2.905 124.183 121.223 0.093 0.000 2.317 111 L HA 0.458 4.796 4.340 -0.003 0.000 0.281 111 L C -1.275 175.627 176.870 0.054 0.000 1.024 111 L CA -0.972 53.869 54.840 0.001 0.000 0.810 111 L CB 1.778 43.848 42.059 0.019 0.000 1.240 111 L HN 0.836 nan 8.230 nan 0.000 0.427 112 Y N 2.492 122.669 120.300 -0.205 0.000 2.386 112 Y HA 0.580 5.128 4.550 -0.003 0.000 0.334 112 Y C -0.705 175.100 175.900 -0.159 0.000 1.002 112 Y CA -0.357 57.669 58.100 -0.124 0.000 1.068 112 Y CB 2.190 40.564 38.460 -0.143 0.000 1.203 112 Y HN 0.563 nan 8.280 nan 0.000 0.443 113 T N 3.189 117.563 114.554 -0.301 0.000 2.787 113 T HA 0.828 5.176 4.350 -0.003 0.000 0.297 113 T C -0.953 173.556 174.700 -0.318 0.000 1.221 113 T CA -0.166 61.615 62.100 -0.532 0.000 1.006 113 T CB 1.752 70.376 68.868 -0.407 0.000 1.328 113 T HN 1.071 nan 8.240 nan 0.000 0.509 114 G N 0.568 109.198 108.800 -0.283 0.000 2.727 114 G HA2 0.682 4.640 3.960 -0.003 0.000 0.289 114 G HA3 0.682 4.640 3.960 -0.003 0.000 0.289 114 G C -1.896 172.997 174.900 -0.011 0.000 1.418 114 G CA -0.789 44.260 45.100 -0.085 0.000 0.818 114 G HN 0.691 nan 8.290 nan 0.000 0.486 115 R N -0.577 119.940 120.500 0.029 0.000 2.523 115 R HA 0.551 4.889 4.340 -0.003 0.000 0.278 115 R C -0.263 176.033 176.300 -0.007 0.000 1.150 115 R CA -0.099 56.026 56.100 0.041 0.000 0.987 115 R CB 1.063 31.447 30.300 0.139 0.000 1.232 115 R HN 1.028 nan 8.270 nan 0.000 0.424 116 G N 5.036 113.823 108.800 -0.021 0.000 2.394 116 G HA2 0.310 4.269 3.960 -0.003 0.000 0.298 116 G HA3 0.310 4.269 3.960 -0.003 0.000 0.298 116 G C -2.132 172.775 174.900 0.012 0.000 1.087 116 G CA -1.222 43.875 45.100 -0.005 0.000 1.035 116 G HN 0.551 nan 8.290 nan 0.000 0.420 117 P HA 0.133 nan 4.420 nan 0.000 0.244 117 P C 0.904 178.309 177.300 0.175 0.000 1.769 117 P CA -0.180 62.973 63.100 0.088 0.000 1.102 117 P CB 1.056 32.833 31.700 0.128 0.000 1.937 118 S N 0.656 116.416 115.700 0.100 0.000 2.442 118 S HA -0.027 4.441 4.470 -0.003 0.000 0.236 118 S C 1.088 175.699 174.600 0.018 0.000 1.007 118 S CA 1.044 59.319 58.200 0.125 0.000 0.965 118 S CB -0.108 63.155 63.200 0.105 0.000 0.773 118 S HN 0.678 nan 8.310 nan 0.000 0.504 119 S N -0.810 114.736 115.700 -0.255 0.000 2.683 119 S HA 0.348 4.817 4.470 -0.003 0.000 0.269 119 S C -0.069 174.064 174.600 -0.778 0.000 1.165 119 S CA -0.940 56.741 58.200 -0.865 0.000 0.840 119 S CB 0.771 63.718 63.200 -0.421 0.000 1.169 119 S HN 0.062 nan 8.310 nan 0.000 0.490 120 E N 0.346 120.086 120.200 -0.767 0.000 2.208 120 E HA 0.192 4.540 4.350 -0.003 0.000 0.193 120 E C 0.722 177.225 176.600 -0.160 0.000 0.988 120 E CA 1.011 57.206 56.400 -0.342 0.000 0.828 120 E CB -0.011 29.559 29.700 -0.216 0.000 0.763 120 E HN 0.690 nan 8.360 nan 0.000 0.478 121 A N 1.135 123.875 122.820 -0.133 0.000 2.260 121 A HA 0.506 4.824 4.320 -0.003 0.000 0.314 121 A C -0.335 177.376 177.584 0.212 0.000 1.257 121 A CA -0.391 51.650 52.037 0.007 0.000 0.871 121 A CB 0.462 19.392 19.000 -0.118 0.000 1.166 121 A HN 0.021 nan 8.150 nan 0.000 0.522 122 M N 2.744 122.483 119.600 0.233 0.000 2.471 122 M HA 0.422 4.900 4.480 -0.003 0.000 0.309 122 M C 0.411 176.913 176.300 0.336 0.000 1.186 122 M CA -0.543 54.973 55.300 0.359 0.000 1.008 122 M CB 1.363 34.072 32.600 0.181 0.000 1.551 122 M HN 0.942 nan 8.290 nan 0.000 0.477 123 H N -0.804 118.326 119.070 0.100 0.000 2.771 123 H HA 0.395 4.949 4.556 -0.003 0.000 0.344 123 H C 0.636 175.810 175.328 -0.257 0.000 1.260 123 H CA -0.911 54.980 56.048 -0.260 0.000 1.276 123 H CB 0.651 30.073 29.762 -0.566 0.000 1.881 123 H HN 0.556 nan 8.280 nan 0.000 0.615 124 V N -2.074 117.781 119.914 -0.099 0.000 2.913 124 V HA 0.011 4.129 4.120 -0.003 0.000 0.260 124 V C 2.100 177.980 176.094 -0.357 0.000 1.098 124 V CA 1.594 63.733 62.300 -0.267 0.000 1.121 124 V CB -1.259 30.337 31.823 -0.377 0.000 0.714 124 V HN 0.871 nan 8.190 nan 0.000 0.487 125 G N -0.495 108.296 108.800 -0.015 0.000 2.421 125 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.217 125 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.217 125 G C 1.254 176.102 174.900 -0.087 0.000 1.143 125 G CA 0.903 45.973 45.100 -0.051 0.000 0.784 125 G HN 0.670 nan 8.290 nan 0.000 0.541 126 H N -0.019 118.933 119.070 -0.197 0.000 2.422 126 H HA 0.041 4.595 4.556 -0.003 0.000 0.298 126 H C 2.524 177.960 175.328 0.181 0.000 1.098 126 H CA 0.547 56.549 56.048 -0.076 0.000 1.315 126 H CB 0.011 29.655 29.762 -0.197 0.000 1.382 126 H HN 0.237 nan 8.280 nan 0.000 0.523 127 L N -0.051 121.303 121.223 0.218 0.000 2.131 127 L HA -0.192 4.146 4.340 -0.003 0.000 0.210 127 L C 1.927 179.029 176.870 0.385 0.000 1.092 127 L CA 0.505 55.538 54.840 0.322 0.000 0.759 127 L CB -0.262 41.934 42.059 0.229 0.000 0.903 127 L HN 0.252 nan 8.230 nan 0.000 0.435 128 I N 0.151 120.835 120.570 0.190 0.000 2.091 128 I HA -0.240 3.928 4.170 -0.003 0.000 0.239 128 I C -0.211 176.020 176.117 0.190 0.000 1.061 128 I CA 2.128 63.449 61.300 0.034 0.000 1.317 128 I CB -1.750 36.049 38.000 -0.335 0.000 1.031 128 I HN 0.200 nan 8.210 nan 0.000 0.401 129 P HA -0.163 nan 4.420 nan 0.000 0.216 129 P C 1.957 179.336 177.300 0.131 0.000 1.153 129 P CA 1.769 64.965 63.100 0.160 0.000 0.848 129 P CB -0.151 31.471 31.700 -0.131 0.000 0.787 130 F N 1.152 121.290 119.950 0.314 0.000 2.075 130 F HA -0.122 4.403 4.527 -0.003 0.000 0.297 130 F C 2.551 178.598 175.800 0.412 0.000 1.113 130 F CA 1.506 59.752 58.000 0.411 0.000 1.218 130 F CB -1.676 37.553 39.000 0.380 0.000 0.984 130 F HN -0.175 nan 8.300 nan 0.000 0.472 131 I N -3.187 117.711 120.570 0.548 0.000 2.567 131 I HA -0.221 3.947 4.170 -0.003 0.000 0.257 131 I C 2.214 178.566 176.117 0.391 0.000 1.184 131 I CA 1.372 62.907 61.300 0.393 0.000 1.451 131 I CB -0.873 37.379 38.000 0.420 0.000 1.089 131 I HN 0.043 nan 8.210 nan 0.000 0.441 132 F N 2.139 122.235 119.950 0.244 0.000 2.293 132 F HA -0.036 4.489 4.527 -0.003 0.000 0.297 132 F C 2.238 178.079 175.800 0.069 0.000 1.089 132 F CA 1.615 59.616 58.000 0.002 0.000 1.377 132 F CB -0.487 38.416 39.000 -0.162 0.000 1.051 132 F HN 0.007 nan 8.300 nan 0.000 0.511 133 T N 0.134 114.806 114.554 0.197 0.000 2.896 133 T HA -0.117 4.232 4.350 -0.003 0.000 0.263 133 T C 2.105 176.950 174.700 0.241 0.000 1.050 133 T CA 0.830 63.015 62.100 0.142 0.000 1.140 133 T CB -0.160 68.856 68.868 0.247 0.000 0.877 133 T HN 0.016 nan 8.240 nan 0.000 0.457 134 K N 0.001 120.557 120.400 0.260 0.000 2.147 134 K HA -0.111 4.207 4.320 -0.003 0.000 0.205 134 K C 2.008 178.628 176.600 0.033 0.000 1.049 134 K CA 0.923 57.190 56.287 -0.034 0.000 0.936 134 K CB -0.301 31.931 32.500 -0.446 0.000 0.722 134 K HN 0.486 nan 8.250 nan 0.000 0.446 135 W N 0.880 122.114 121.300 -0.110 0.000 2.453 135 W HA -0.109 4.549 4.660 -0.003 0.000 0.289 135 W C 1.537 177.952 176.519 -0.174 0.000 1.215 135 W CA 0.375 57.640 57.345 -0.133 0.000 1.297 135 W CB -0.132 29.234 29.460 -0.156 0.000 1.113 135 W HN -0.060 nan 8.180 nan 0.000 0.551 136 L N 0.893 121.922 121.223 -0.324 0.000 2.093 136 L HA -0.188 4.150 4.340 -0.003 0.000 0.208 136 L C 2.476 179.255 176.870 -0.153 0.000 1.085 136 L CA 2.076 56.712 54.840 -0.340 0.000 0.755 136 L CB -1.773 40.129 42.059 -0.263 0.000 0.904 136 L HN 0.251 nan 8.230 nan 0.000 0.435 137 Q N -0.318 119.430 119.800 -0.086 0.000 2.020 137 Q HA -0.213 4.126 4.340 -0.003 0.000 0.202 137 Q C 1.685 177.631 176.000 -0.089 0.000 0.982 137 Q CA 1.978 57.766 55.803 -0.026 0.000 0.838 137 Q CB 0.153 28.955 28.738 0.107 0.000 0.899 137 Q HN 0.467 nan 8.270 nan 0.000 0.423 138 D N -0.307 120.001 120.400 -0.154 0.000 2.097 138 D HA -0.127 4.511 4.640 -0.003 0.000 0.197 138 D C 1.985 178.115 176.300 -0.282 0.000 0.984 138 D CA 1.185 55.079 54.000 -0.176 0.000 0.826 138 D CB -0.120 40.588 40.800 -0.152 0.000 0.973 138 D HN 0.166 nan 8.370 nan 0.000 0.460 139 V N 0.096 119.685 119.914 -0.542 0.000 2.809 139 V HA -0.148 3.970 4.120 -0.003 0.000 0.256 139 V C 1.697 177.356 176.094 -0.725 0.000 1.080 139 V CA 1.209 63.075 62.300 -0.723 0.000 1.102 139 V CB -0.370 30.673 31.823 -1.301 0.000 0.705 139 V HN 0.079 nan 8.190 nan 0.000 0.475 140 F N -0.864 118.852 119.950 -0.390 0.000 2.694 140 F HA 0.288 4.813 4.527 -0.003 0.000 0.292 140 F C 1.199 176.922 175.800 -0.129 0.000 1.121 140 F CA 0.310 58.115 58.000 -0.325 0.000 1.352 140 F CB 0.095 38.851 39.000 -0.407 0.000 1.107 140 F HN 0.277 nan 8.300 nan 0.000 0.597 141 N N 1.014 119.718 118.700 0.007 0.000 2.648 141 N HA -0.160 4.578 4.740 -0.003 0.000 0.265 141 N C -1.240 174.254 175.510 -0.026 0.000 1.100 141 N CA 0.675 53.725 53.050 -0.001 0.000 0.715 141 N CB -0.953 37.550 38.487 0.026 0.000 0.881 141 N HN 0.164 nan 8.380 nan 0.000 0.548 142 V N -1.165 118.679 119.914 -0.116 0.000 2.962 142 V HA 0.887 5.005 4.120 -0.003 0.000 0.313 142 V C -2.201 173.821 176.094 -0.120 0.000 1.099 142 V CA -1.846 60.320 62.300 -0.223 0.000 0.971 142 V CB 2.196 33.605 31.823 -0.689 0.000 1.028 142 V HN 0.214 nan 8.190 nan 0.000 0.430 143 P HA 0.378 nan 4.420 nan 0.000 0.272 143 P C -1.096 176.241 177.300 0.061 0.000 1.230 143 P CA -0.077 63.000 63.100 -0.038 0.000 0.788 143 P CB 1.630 33.248 31.700 -0.137 0.000 0.949 144 L N 2.751 124.013 121.223 0.065 0.000 2.431 144 L HA 0.548 4.886 4.340 -0.003 0.000 0.266 144 L C -1.159 175.765 176.870 0.090 0.000 0.978 144 L CA -0.987 53.917 54.840 0.107 0.000 0.822 144 L CB 2.179 44.281 42.059 0.070 0.000 1.310 144 L HN 0.276 nan 8.230 nan 0.000 0.409 145 V N 2.399 122.402 119.914 0.147 0.000 2.555 145 V HA 0.692 4.810 4.120 -0.003 0.000 0.302 145 V C -0.413 175.781 176.094 0.167 0.000 1.038 145 V CA -0.549 61.823 62.300 0.121 0.000 0.887 145 V CB 1.603 33.386 31.823 -0.067 0.000 0.991 145 V HN 0.712 nan 8.190 nan 0.000 0.434 146 I N 3.882 124.448 120.570 -0.006 0.000 2.420 146 I HA 0.407 4.576 4.170 -0.003 0.000 0.282 146 I C -0.099 175.731 176.117 -0.478 0.000 1.019 146 I CA -0.298 60.927 61.300 -0.124 0.000 1.130 146 I CB 1.726 39.617 38.000 -0.182 0.000 1.262 146 I HN 0.812 nan 8.210 nan 0.000 0.454 147 Q N 6.906 126.469 119.800 -0.394 0.000 2.295 147 Q HA 0.315 4.653 4.340 -0.003 0.000 0.259 147 Q C -0.862 174.893 176.000 -0.408 0.000 0.976 147 Q CA -0.491 54.810 55.803 -0.836 0.000 0.923 147 Q CB 0.833 29.508 28.738 -0.104 0.000 1.185 147 Q HN 0.474 nan 8.270 nan 0.000 0.410 148 M N 4.146 123.463 119.600 -0.470 0.000 2.206 148 M HA 0.131 4.609 4.480 -0.003 0.000 0.353 148 M C -0.068 176.213 176.300 -0.032 0.000 1.242 148 M CA -0.272 54.917 55.300 -0.185 0.000 1.179 148 M CB 0.221 32.714 32.600 -0.179 0.000 1.374 148 M HN 0.558 nan 8.290 nan 0.000 0.427 149 T N -1.530 113.059 114.554 0.059 0.000 4.508 149 T HA 0.089 4.437 4.350 -0.003 0.000 0.232 149 T C 0.719 175.524 174.700 0.174 0.000 1.027 149 T CA -0.640 61.572 62.100 0.187 0.000 0.999 149 T CB -0.847 68.166 68.868 0.242 0.000 1.402 149 T HN 0.504 nan 8.240 nan 0.000 1.003 150 D N 1.870 122.384 120.400 0.192 0.000 2.178 150 D HA -0.214 4.424 4.640 -0.003 0.000 0.201 150 D C 1.465 177.918 176.300 0.255 0.000 0.980 150 D CA 1.285 55.410 54.000 0.209 0.000 0.842 150 D CB -0.274 40.657 40.800 0.218 0.000 0.948 150 D HN 0.603 nan 8.370 nan 0.000 0.472 151 D N 0.857 121.433 120.400 0.293 0.000 2.178 151 D HA -0.215 4.423 4.640 -0.003 0.000 0.202 151 D C 1.853 178.331 176.300 0.297 0.000 0.974 151 D CA 1.114 55.320 54.000 0.343 0.000 0.841 151 D CB -0.757 40.283 40.800 0.400 0.000 0.953 151 D HN 0.514 nan 8.370 nan 0.000 0.478 152 E N 0.603 120.857 120.200 0.090 0.000 2.077 152 E HA -0.193 4.156 4.350 -0.003 0.000 0.193 152 E C 1.429 178.119 176.600 0.150 0.000 0.989 152 E CA 0.918 57.148 56.400 -0.282 0.000 0.800 152 E CB 0.177 29.374 29.700 -0.838 0.000 0.746 152 E HN -0.026 nan 8.360 nan 0.000 0.452 153 K N -0.105 120.391 120.400 0.160 0.000 2.296 153 K HA -0.105 4.213 4.320 -0.003 0.000 0.200 153 K C 1.813 178.562 176.600 0.249 0.000 1.048 153 K CA 0.616 57.037 56.287 0.224 0.000 0.966 153 K CB -0.472 32.153 32.500 0.208 0.000 0.754 153 K HN 0.334 nan 8.250 nan 0.000 0.466 154 Y N 1.341 121.732 120.300 0.153 0.000 2.314 154 Y HA -0.041 4.508 4.550 -0.003 0.000 0.293 154 Y C 1.740 177.702 175.900 0.104 0.000 1.129 154 Y CA 0.987 59.157 58.100 0.116 0.000 1.201 154 Y CB -0.083 38.435 38.460 0.096 0.000 0.999 154 Y HN -0.126 nan 8.280 nan 0.000 0.541 155 L N -1.457 119.783 121.223 0.028 0.000 1.993 155 L HA -0.179 4.159 4.340 -0.003 0.000 0.206 155 L C 2.436 179.205 176.870 -0.169 0.000 1.074 155 L CA 1.068 55.822 54.840 -0.143 0.000 0.746 155 L CB -0.814 41.213 42.059 -0.053 0.000 0.896 155 L HN 0.320 nan 8.230 nan 0.000 0.435 156 W N 1.014 122.260 121.300 -0.089 0.000 2.392 156 W HA -0.072 4.586 4.660 -0.004 0.000 0.279 156 W C 1.178 177.676 176.519 -0.036 0.000 1.225 156 W CA 0.874 58.194 57.345 -0.042 0.000 1.233 156 W CB -0.016 29.473 29.460 0.048 0.000 1.122 156 W HN 0.174 nan 8.180 nan 0.000 0.561 157 K N -0.221 120.273 120.400 0.157 0.000 2.316 157 K HA 0.121 4.439 4.320 -0.003 0.000 0.234 157 K C -0.803 175.795 176.600 -0.004 0.000 1.054 157 K CA -0.811 55.537 56.287 0.101 0.000 0.879 157 K CB 0.903 33.500 32.500 0.163 0.000 1.252 157 K HN -0.457 nan 8.250 nan 0.000 0.471 158 D N 2.062 122.478 120.400 0.027 0.000 2.479 158 D HA 0.326 4.965 4.640 -0.003 0.000 0.218 158 D C -1.154 175.175 176.300 0.047 0.000 1.131 158 D CA -0.109 53.891 54.000 -0.001 0.000 0.916 158 D CB -0.407 40.403 40.800 0.016 0.000 1.022 158 D HN 0.323 nan 8.370 nan 0.000 0.515 159 L N 1.108 122.352 121.223 0.036 0.000 2.469 159 L HA 0.486 4.824 4.340 -0.003 0.000 0.256 159 L C 0.630 177.618 176.870 0.198 0.000 1.006 159 L CA -1.142 53.764 54.840 0.110 0.000 0.832 159 L CB 2.063 44.207 42.059 0.141 0.000 1.421 159 L HN 0.127 nan 8.230 nan 0.000 0.410 160 T N -2.314 112.344 114.554 0.173 0.000 2.847 160 T HA 0.441 4.789 4.350 -0.003 0.000 0.279 160 T C 1.117 175.931 174.700 0.191 0.000 0.984 160 T CA -0.741 61.489 62.100 0.217 0.000 0.988 160 T CB 1.040 69.963 68.868 0.092 0.000 1.040 160 T HN 0.512 nan 8.240 nan 0.000 0.528 161 L N 0.123 121.353 121.223 0.011 0.000 2.131 161 L HA -0.076 4.262 4.340 -0.003 0.000 0.210 161 L C 2.515 179.366 176.870 -0.033 0.000 1.092 161 L CA 1.297 56.041 54.840 -0.161 0.000 0.759 161 L CB -0.560 41.307 42.059 -0.319 0.000 0.903 161 L HN 0.733 nan 8.230 nan 0.000 0.435 162 D N -0.023 120.368 120.400 -0.015 0.000 2.092 162 D HA -0.214 4.424 4.640 -0.003 0.000 0.193 162 D C 2.259 178.542 176.300 -0.028 0.000 0.994 162 D CA 1.340 55.348 54.000 0.013 0.000 0.828 162 D CB -0.114 40.690 40.800 0.006 0.000 0.963 162 D HN 0.361 nan 8.370 nan 0.000 0.450 163 Q N 0.298 120.029 119.800 -0.114 0.000 2.061 163 Q HA -0.136 4.202 4.340 -0.003 0.000 0.204 163 Q C 2.223 177.863 176.000 -0.601 0.000 0.984 163 Q CA 1.726 57.301 55.803 -0.379 0.000 0.846 163 Q CB -0.196 28.345 28.738 -0.328 0.000 0.902 163 Q HN 0.233 nan 8.270 nan 0.000 0.421 164 A N 0.076 122.755 122.820 -0.235 0.000 1.940 164 A HA -0.230 4.088 4.320 -0.003 0.000 0.219 164 A C 1.914 179.502 177.584 0.006 0.000 1.176 164 A CA 1.492 53.484 52.037 -0.075 0.000 0.631 164 A CB -0.785 18.304 19.000 0.149 0.000 0.814 164 A HN 0.534 nan 8.150 nan 0.000 0.446 165 Y N 1.115 121.359 120.300 -0.094 0.000 2.220 165 Y HA -0.115 4.433 4.550 -0.003 0.000 0.291 165 Y C 2.682 178.557 175.900 -0.043 0.000 1.129 165 Y CA 1.289 59.365 58.100 -0.040 0.000 1.161 165 Y CB -0.571 37.870 38.460 -0.032 0.000 0.997 165 Y HN 0.293 nan 8.280 nan 0.000 0.522 166 S N -0.143 115.459 115.700 -0.164 0.000 2.365 166 S HA -0.273 4.196 4.470 -0.003 0.000 0.225 166 S C 1.878 176.437 174.600 -0.068 0.000 1.039 166 S CA 1.964 60.048 58.200 -0.193 0.000 1.033 166 S CB -0.874 62.230 63.200 -0.160 0.000 0.887 166 S HN 0.687 nan 8.310 nan 0.000 0.447 167 Y N 1.069 121.325 120.300 -0.074 0.000 2.293 167 Y HA -0.108 4.440 4.550 -0.003 0.000 0.291 167 Y C 2.741 178.571 175.900 -0.117 0.000 1.137 167 Y CA 0.163 58.222 58.100 -0.067 0.000 1.202 167 Y CB -0.332 38.121 38.460 -0.010 0.000 0.990 167 Y HN 0.311 nan 8.280 nan 0.000 0.537 168 A N 0.028 122.845 122.820 -0.005 0.000 1.902 168 A HA -0.140 4.178 4.320 -0.003 0.000 0.217 168 A C 2.326 179.791 177.584 -0.197 0.000 1.181 168 A CA 1.697 53.676 52.037 -0.098 0.000 0.623 168 A CB -1.091 17.850 19.000 -0.098 0.000 0.818 168 A HN 0.232 nan 8.150 nan 0.000 0.443 169 V N 0.211 119.929 119.914 -0.326 0.000 2.295 169 V HA -0.208 3.910 4.120 -0.003 0.000 0.246 169 V C 2.619 178.617 176.094 -0.160 0.000 1.049 169 V CA 2.141 64.262 62.300 -0.298 0.000 1.024 169 V CB -0.730 30.864 31.823 -0.383 0.000 0.648 169 V HN 0.492 nan 8.190 nan 0.000 0.447 170 E N 0.394 120.536 120.200 -0.096 0.000 2.051 170 E HA -0.178 4.170 4.350 -0.003 0.000 0.192 170 E C 2.069 178.621 176.600 -0.080 0.000 0.991 170 E CA 1.264 57.631 56.400 -0.055 0.000 0.799 170 E CB -0.641 29.063 29.700 0.005 0.000 0.748 170 E HN 0.677 nan 8.360 nan 0.000 0.449 171 N N 0.496 119.144 118.700 -0.087 0.000 2.289 171 N HA -0.114 4.624 4.740 -0.003 0.000 0.184 171 N C 1.715 177.108 175.510 -0.196 0.000 1.016 171 N CA 0.725 53.696 53.050 -0.132 0.000 0.872 171 N CB 0.026 38.437 38.487 -0.126 0.000 0.973 171 N HN 0.079 nan 8.380 nan 0.000 0.433 172 A N 1.746 124.450 122.820 -0.192 0.000 1.969 172 A HA -0.122 4.196 4.320 -0.003 0.000 0.218 172 A C 2.060 179.494 177.584 -0.250 0.000 1.169 172 A CA 1.105 52.998 52.037 -0.240 0.000 0.635 172 A CB -0.162 18.712 19.000 -0.210 0.000 0.810 172 A HN 0.183 nan 8.150 nan 0.000 0.445 173 K N -0.043 120.247 120.400 -0.182 0.000 2.032 173 K HA -0.151 4.167 4.320 -0.003 0.000 0.209 173 K C 1.532 178.036 176.600 -0.160 0.000 1.048 173 K CA 1.549 57.740 56.287 -0.159 0.000 0.927 173 K CB -0.265 32.176 32.500 -0.097 0.000 0.712 173 K HN 0.458 nan 8.250 nan 0.000 0.441 174 D N 0.842 121.172 120.400 -0.116 0.000 2.144 174 D HA -0.131 4.507 4.640 -0.003 0.000 0.199 174 D C 1.981 178.212 176.300 -0.115 0.000 0.984 174 D CA 1.104 55.088 54.000 -0.027 0.000 0.834 174 D CB -0.042 40.772 40.800 0.023 0.000 0.955 174 D HN 0.192 nan 8.370 nan 0.000 0.465 175 I N 0.900 121.305 120.570 -0.275 0.000 2.252 175 I HA -0.219 3.949 4.170 -0.003 0.000 0.245 175 I C 2.487 178.557 176.117 -0.078 0.000 1.102 175 I CA 0.629 61.713 61.300 -0.360 0.000 1.385 175 I CB -0.064 37.593 38.000 -0.573 0.000 1.064 175 I HN -0.057 nan 8.210 nan 0.000 0.414 176 I N 0.820 121.246 120.570 -0.240 0.000 2.226 176 I HA -0.292 3.876 4.170 -0.003 0.000 0.245 176 I C 2.681 178.704 176.117 -0.157 0.000 1.100 176 I CA 1.249 62.367 61.300 -0.303 0.000 1.374 176 I CB -0.405 37.252 38.000 -0.571 0.000 1.057 176 I HN 0.181 nan 8.210 nan 0.000 0.413 177 A N -0.366 122.328 122.820 -0.211 0.000 2.139 177 A HA -0.247 4.071 4.320 -0.003 0.000 0.221 177 A C 2.243 179.664 177.584 -0.272 0.000 1.159 177 A CA 1.603 53.458 52.037 -0.305 0.000 0.662 177 A CB -1.160 17.484 19.000 -0.592 0.000 0.796 177 A HN 0.599 nan 8.150 nan 0.000 0.463 178 C N -1.791 117.417 119.300 -0.153 0.000 2.472 178 C HA 0.372 4.830 4.460 -0.003 0.000 0.278 178 C C 2.090 176.893 174.990 -0.311 0.000 1.447 178 C CA 0.491 59.407 59.018 -0.169 0.000 1.773 178 C CB -1.191 26.486 27.740 -0.105 0.000 1.793 178 C HN 1.118 nan 8.230 nan 0.000 0.544 179 G N -0.478 108.185 108.800 -0.228 0.000 2.159 179 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.227 179 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.227 179 G C -0.029 174.813 174.900 -0.097 0.000 0.986 179 G CA -0.539 44.469 45.100 -0.153 0.000 0.651 179 G HN 0.386 nan 8.290 nan 0.000 0.523 180 F N 1.724 121.741 119.950 0.112 0.000 2.629 180 F HA 0.266 4.791 4.527 -0.003 0.000 0.369 180 F C 1.136 177.121 175.800 0.308 0.000 1.125 180 F CA -0.066 58.054 58.000 0.201 0.000 1.330 180 F CB 0.457 39.599 39.000 0.235 0.000 1.071 180 F HN 0.022 nan 8.300 nan 0.000 0.595 181 D N 3.551 124.172 120.400 0.368 0.000 2.417 181 D HA -0.035 4.603 4.640 -0.003 0.000 0.250 181 D C 1.175 177.537 176.300 0.104 0.000 1.166 181 D CA 0.214 54.335 54.000 0.201 0.000 0.881 181 D CB 0.702 41.559 40.800 0.094 0.000 1.164 181 D HN 0.651 nan 8.370 nan 0.000 0.467 182 I N 3.909 124.416 120.570 -0.105 0.000 2.614 182 I HA -0.210 3.958 4.170 -0.003 0.000 0.258 182 I C 0.905 176.741 176.117 -0.468 0.000 1.189 182 I CA 0.699 61.555 61.300 -0.740 0.000 1.462 182 I CB 0.161 37.831 38.000 -0.550 0.000 1.092 182 I HN 0.291 nan 8.210 nan 0.000 0.442 183 N N 1.043 119.613 118.700 -0.217 0.000 2.280 183 N HA 0.034 4.772 4.740 -0.003 0.000 0.192 183 N C 0.565 175.998 175.510 -0.129 0.000 1.109 183 N CA 0.349 53.303 53.050 -0.161 0.000 0.855 183 N CB 0.466 38.895 38.487 -0.098 0.000 0.974 183 N HN 0.445 nan 8.380 nan 0.000 0.482 184 K N -0.433 119.905 120.400 -0.103 0.000 2.553 184 K HA 0.189 4.507 4.320 -0.003 0.000 0.205 184 K C -0.518 176.075 176.600 -0.012 0.000 1.168 184 K CA 0.107 56.360 56.287 -0.057 0.000 1.043 184 K CB 1.382 33.877 32.500 -0.009 0.000 0.967 184 K HN -0.126 nan 8.250 nan 0.000 0.585 185 T N 0.805 115.359 114.554 -0.000 0.000 2.881 185 T HA 0.384 4.732 4.350 -0.003 0.000 0.290 185 T C -1.668 173.130 174.700 0.163 0.000 1.000 185 T CA -0.539 61.628 62.100 0.112 0.000 0.978 185 T CB 1.309 70.382 68.868 0.341 0.000 0.997 185 T HN -0.010 nan 8.240 nan 0.000 0.443 186 F N 4.397 124.317 119.950 -0.049 0.000 2.426 186 F HA 0.689 5.214 4.527 -0.003 0.000 0.348 186 F C -1.202 174.641 175.800 0.072 0.000 1.124 186 F CA -1.913 56.065 58.000 -0.037 0.000 1.008 186 F CB 0.533 39.417 39.000 -0.194 0.000 1.139 186 F HN 0.444 nan 8.300 nan 0.000 0.452 187 I N 8.524 128.949 120.570 -0.240 0.000 2.382 187 I HA 0.347 4.515 4.170 -0.003 0.000 0.286 187 I C -1.158 174.614 176.117 -0.574 0.000 1.002 187 I CA -0.778 60.303 61.300 -0.365 0.000 1.135 187 I CB 1.100 39.006 38.000 -0.155 0.000 1.288 187 I HN 0.492 nan 8.210 nan 0.000 0.448 188 F N 3.654 123.155 119.950 -0.749 0.000 2.551 188 F HA 0.715 5.241 4.527 -0.003 0.000 0.316 188 F C 0.033 175.713 175.800 -0.199 0.000 1.089 188 F CA -1.075 56.557 58.000 -0.613 0.000 0.915 188 F CB 1.438 39.785 39.000 -1.088 0.000 1.186 188 F HN 0.365 nan 8.300 nan 0.000 0.456 189 S N 1.568 117.316 115.700 0.078 0.000 2.565 189 S HA 0.193 4.661 4.470 -0.003 0.000 0.274 189 S C 0.390 175.174 174.600 0.307 0.000 1.309 189 S CA -0.411 57.889 58.200 0.168 0.000 1.043 189 S CB 0.957 64.388 63.200 0.385 0.000 0.939 189 S HN 0.749 nan 8.310 nan 0.000 0.504 190 D N 2.735 123.314 120.400 0.299 0.000 2.117 190 D HA -0.048 4.590 4.640 -0.003 0.000 0.198 190 D C 1.859 178.374 176.300 0.359 0.000 0.982 190 D CA 1.283 55.537 54.000 0.424 0.000 0.828 190 D CB -0.259 40.828 40.800 0.479 0.000 0.967 190 D HN 0.638 nan 8.370 nan 0.000 0.464 191 L N 0.486 121.867 121.223 0.263 0.000 2.127 191 L HA -0.169 4.169 4.340 -0.003 0.000 0.211 191 L C 2.032 178.963 176.870 0.102 0.000 1.089 191 L CA 0.965 55.897 54.840 0.153 0.000 0.757 191 L CB -0.231 41.871 42.059 0.070 0.000 0.899 191 L HN -0.067 nan 8.230 nan 0.000 0.434 192 D N -1.116 119.365 120.400 0.134 0.000 2.197 192 D HA -0.160 4.479 4.640 -0.003 0.000 0.212 192 D C 1.932 178.355 176.300 0.205 0.000 0.963 192 D CA 0.840 54.901 54.000 0.102 0.000 0.864 192 D CB 0.044 40.906 40.800 0.102 0.000 1.009 192 D HN 0.194 nan 8.370 nan 0.000 0.479 193 Y N 0.554 120.932 120.300 0.130 0.000 2.421 193 Y HA -0.061 4.487 4.550 -0.003 0.000 0.292 193 Y C 2.038 177.974 175.900 0.060 0.000 1.136 193 Y CA 0.880 59.020 58.100 0.066 0.000 1.255 193 Y CB -0.129 38.320 38.460 -0.018 0.000 0.991 193 Y HN -0.099 nan 8.280 nan 0.000 0.552 194 M N -0.535 119.151 119.600 0.143 0.000 2.156 194 M HA 0.083 4.561 4.480 -0.003 0.000 0.264 194 M C 2.027 178.360 176.300 0.056 0.000 1.067 194 M CA 2.009 57.454 55.300 0.242 0.000 1.131 194 M CB -0.735 32.070 32.600 0.342 0.000 1.368 194 M HN 0.145 nan 8.290 nan 0.000 0.416 195 G N -0.089 108.726 108.800 0.025 0.000 3.124 195 G HA2 0.189 4.147 3.960 -0.003 0.000 0.212 195 G HA3 0.189 4.147 3.960 -0.003 0.000 0.212 195 G C 0.948 175.829 174.900 -0.030 0.000 1.181 195 G CA 0.535 45.623 45.100 -0.019 0.000 0.803 195 G HN 0.649 nan 8.290 nan 0.000 0.529 196 M N -1.756 117.808 119.600 -0.059 0.000 2.313 196 M HA 0.411 4.889 4.480 -0.003 0.000 0.400 196 M C 0.036 176.266 176.300 -0.116 0.000 0.989 196 M CA -0.351 54.922 55.300 -0.044 0.000 0.977 196 M CB 0.973 33.598 32.600 0.042 0.000 1.808 196 M HN -0.020 nan 8.290 nan 0.000 0.613 197 S N 1.418 116.962 115.700 -0.260 0.000 2.456 197 S HA 0.423 4.891 4.470 -0.003 0.000 0.316 197 S C 0.910 175.417 174.600 -0.155 0.000 1.089 197 S CA -0.087 57.910 58.200 -0.338 0.000 1.101 197 S CB 1.407 64.055 63.200 -0.919 0.000 0.995 197 S HN 0.438 nan 8.310 nan 0.000 0.468 198 S N 3.389 119.033 115.700 -0.092 0.000 2.595 198 S HA 0.110 4.579 4.470 -0.003 0.000 0.235 198 S C 1.291 175.869 174.600 -0.037 0.000 0.974 198 S CA 0.604 58.779 58.200 -0.041 0.000 0.942 198 S CB -0.147 63.037 63.200 -0.027 0.000 0.766 198 S HN 0.884 nan 8.310 nan 0.000 0.536 199 G N -0.406 108.353 108.800 -0.070 0.000 2.649 199 G HA2 0.222 4.180 3.960 -0.003 0.000 0.199 199 G HA3 0.222 4.180 3.960 -0.003 0.000 0.199 199 G C 0.729 175.605 174.900 -0.040 0.000 1.085 199 G CA -0.143 44.924 45.100 -0.056 0.000 0.804 199 G HN 0.392 nan 8.290 nan 0.000 0.671 200 F N 1.114 120.899 119.950 -0.275 0.000 2.051 200 F HA 0.001 4.526 4.527 -0.003 0.000 0.296 200 F C 2.283 178.046 175.800 -0.061 0.000 1.122 200 F CA 1.252 59.115 58.000 -0.229 0.000 1.201 200 F CB -0.394 38.378 39.000 -0.381 0.000 0.978 200 F HN 0.153 nan 8.300 nan 0.000 0.472 201 Y N 1.562 121.786 120.300 -0.127 0.000 2.165 201 Y HA -0.240 4.308 4.550 -0.003 0.000 0.286 201 Y C 2.313 178.127 175.900 -0.142 0.000 1.155 201 Y CA 2.130 60.133 58.100 -0.162 0.000 1.164 201 Y CB -0.721 37.706 38.460 -0.055 0.000 0.978 201 Y HN 0.072 nan 8.280 nan 0.000 0.513 202 K N -0.261 119.987 120.400 -0.253 0.000 2.074 202 K HA -0.232 4.086 4.320 -0.003 0.000 0.209 202 K C 1.825 178.265 176.600 -0.267 0.000 1.048 202 K CA 1.580 57.703 56.287 -0.272 0.000 0.926 202 K CB -0.292 32.147 32.500 -0.101 0.000 0.713 202 K HN 0.343 nan 8.250 nan 0.000 0.444 203 N N 0.589 119.167 118.700 -0.202 0.000 2.216 203 N HA -0.090 4.649 4.740 -0.003 0.000 0.183 203 N C 1.918 177.320 175.510 -0.180 0.000 1.017 203 N CA 0.826 53.808 53.050 -0.113 0.000 0.861 203 N CB -0.201 38.289 38.487 0.006 0.000 0.986 203 N HN -0.040 nan 8.380 nan 0.000 0.428 204 V N 1.116 120.824 119.914 -0.343 0.000 2.255 204 V HA -0.212 3.906 4.120 -0.003 0.000 0.247 204 V C 2.509 178.441 176.094 -0.270 0.000 1.051 204 V CA 1.382 63.496 62.300 -0.311 0.000 1.018 204 V CB -0.782 30.827 31.823 -0.357 0.000 0.641 204 V HN 0.040 nan 8.190 nan 0.000 0.445 205 V N -0.141 119.490 119.914 -0.472 0.000 2.282 205 V HA -0.344 3.774 4.120 -0.003 0.000 0.249 205 V C 2.459 178.444 176.094 -0.181 0.000 1.057 205 V CA 2.302 64.376 62.300 -0.376 0.000 1.032 205 V CB -0.884 30.634 31.823 -0.507 0.000 0.645 205 V HN 0.544 nan 8.190 nan 0.000 0.447 206 K N -0.345 119.958 120.400 -0.163 0.000 2.057 206 K HA -0.092 4.226 4.320 -0.003 0.000 0.207 206 K C 2.081 178.697 176.600 0.028 0.000 1.049 206 K CA 1.654 57.897 56.287 -0.073 0.000 0.931 206 K CB -0.331 32.088 32.500 -0.134 0.000 0.714 206 K HN 0.413 nan 8.250 nan 0.000 0.440 207 I N 1.418 121.990 120.570 0.003 0.000 2.252 207 I HA -0.278 3.891 4.170 -0.003 0.000 0.245 207 I C 2.418 178.595 176.117 0.100 0.000 1.102 207 I CA 1.237 62.586 61.300 0.081 0.000 1.385 207 I CB -0.251 37.819 38.000 0.116 0.000 1.064 207 I HN 0.182 nan 8.210 nan 0.000 0.414 208 Q N 0.631 120.451 119.800 0.034 0.000 2.197 208 Q HA -0.297 4.042 4.340 -0.003 0.000 0.207 208 Q C 2.179 178.195 176.000 0.027 0.000 0.984 208 Q CA 1.686 57.509 55.803 0.032 0.000 0.869 208 Q CB -0.208 28.528 28.738 -0.002 0.000 0.906 208 Q HN 0.422 nan 8.270 nan 0.000 0.426 209 K N -0.101 120.297 120.400 -0.003 0.000 2.217 209 K HA -0.122 4.196 4.320 -0.003 0.000 0.202 209 K C 1.120 177.577 176.600 -0.239 0.000 1.051 209 K CA 0.949 57.159 56.287 -0.128 0.000 0.952 209 K CB 0.195 32.575 32.500 -0.199 0.000 0.736 209 K HN 0.327 nan 8.250 nan 0.000 0.453 210 H N -0.392 118.680 119.070 0.003 0.000 2.517 210 H HA 0.159 4.713 4.556 -0.003 0.000 0.282 210 H C -0.691 174.666 175.328 0.048 0.000 1.023 210 H CA 0.010 56.069 56.048 0.017 0.000 1.169 210 H CB 0.675 30.437 29.762 0.000 0.000 1.454 210 H HN -0.083 nan 8.280 nan 0.000 0.556 211 V N 2.280 122.272 119.914 0.130 0.000 2.443 211 V HA 0.124 4.242 4.120 -0.003 0.000 0.293 211 V C 0.523 176.692 176.094 0.125 0.000 1.021 211 V CA -0.892 61.489 62.300 0.135 0.000 0.848 211 V CB 1.815 33.730 31.823 0.153 0.000 0.998 211 V HN 0.314 nan 8.190 nan 0.000 0.424 212 T N 0.970 115.601 114.554 0.129 0.000 2.899 212 T HA 0.370 4.719 4.350 -0.003 0.000 0.284 212 T C 0.916 175.748 174.700 0.220 0.000 1.004 212 T CA -0.228 61.966 62.100 0.157 0.000 1.043 212 T CB 0.966 69.915 68.868 0.135 0.000 1.013 212 T HN 0.428 nan 8.240 nan 0.000 0.518 213 F N 1.747 121.761 119.950 0.106 0.000 2.161 213 F HA -0.115 4.410 4.527 -0.003 0.000 0.300 213 F C 2.407 178.295 175.800 0.146 0.000 1.089 213 F CA 1.808 59.892 58.000 0.141 0.000 1.282 213 F CB -0.235 38.827 39.000 0.103 0.000 1.010 213 F HN 0.741 nan 8.300 nan 0.000 0.485 214 N N 0.249 119.185 118.700 0.395 0.000 2.120 214 N HA -0.216 4.522 4.740 -0.003 0.000 0.188 214 N C 1.752 177.343 175.510 0.135 0.000 1.024 214 N CA 1.691 54.908 53.050 0.278 0.000 0.852 214 N CB -0.137 38.475 38.487 0.209 0.000 1.003 214 N HN 0.526 nan 8.380 nan 0.000 0.424 215 Q N 0.086 119.956 119.800 0.117 0.000 2.079 215 Q HA -0.046 4.292 4.340 -0.003 0.000 0.200 215 Q C 2.080 178.115 176.000 0.059 0.000 0.974 215 Q CA 0.882 56.731 55.803 0.076 0.000 0.840 215 Q CB -0.019 28.773 28.738 0.090 0.000 0.898 215 Q HN 0.135 nan 8.270 nan 0.000 0.430 216 V N 1.947 121.915 119.914 0.090 0.000 2.759 216 V HA -0.210 3.908 4.120 -0.003 0.000 0.256 216 V C 1.994 178.066 176.094 -0.036 0.000 1.080 216 V CA 1.784 64.171 62.300 0.144 0.000 1.101 216 V CB -0.286 31.664 31.823 0.211 0.000 0.698 216 V HN 0.397 nan 8.190 nan 0.000 0.477 217 K N -0.632 119.694 120.400 -0.124 0.000 2.379 217 K HA 0.179 4.497 4.320 -0.003 0.000 0.194 217 K C 1.578 178.134 176.600 -0.073 0.000 1.031 217 K CA 0.991 57.191 56.287 -0.145 0.000 1.037 217 K CB 0.061 32.472 32.500 -0.148 0.000 0.824 217 K HN 0.335 nan 8.250 nan 0.000 0.516 218 G N 0.553 109.321 108.800 -0.054 0.000 3.189 218 G HA2 0.203 4.161 3.960 -0.003 0.000 0.225 218 G HA3 0.203 4.161 3.960 -0.003 0.000 0.225 218 G C 0.926 175.746 174.900 -0.133 0.000 1.159 218 G CA -0.128 44.941 45.100 -0.051 0.000 0.763 218 G HN 0.233 nan 8.290 nan 0.000 0.549 219 I N -1.860 118.566 120.570 -0.240 0.000 4.046 219 I HA 0.282 4.450 4.170 -0.003 0.000 0.285 219 I C 1.010 176.703 176.117 -0.706 0.000 1.183 219 I CA 0.111 61.098 61.300 -0.522 0.000 1.337 219 I CB 0.457 38.028 38.000 -0.715 0.000 1.478 219 I HN 0.022 nan 8.210 nan 0.000 0.452 220 F N 1.272 120.970 119.950 -0.421 0.000 2.695 220 F HA 0.396 4.922 4.527 -0.003 0.000 0.303 220 F C 1.585 177.078 175.800 -0.511 0.000 1.091 220 F CA 0.125 57.827 58.000 -0.498 0.000 1.300 220 F CB 0.086 38.438 39.000 -1.080 0.000 1.071 220 F HN 0.106 nan 8.300 nan 0.000 0.578 221 G N 0.979 109.657 108.800 -0.204 0.000 2.323 221 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.292 221 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.292 221 G C 0.038 174.934 174.900 -0.007 0.000 1.040 221 G CA -0.266 44.792 45.100 -0.070 0.000 0.942 221 G HN 0.127 nan 8.290 nan 0.000 0.506 222 F N 0.484 120.413 119.950 -0.035 0.000 2.399 222 F HA 0.642 5.167 4.527 -0.003 0.000 0.313 222 F C 1.351 177.112 175.800 -0.064 0.000 1.202 222 F CA -0.213 57.722 58.000 -0.108 0.000 1.192 222 F CB 0.793 39.649 39.000 -0.241 0.000 1.256 222 F HN 0.322 nan 8.300 nan 0.000 0.558 223 T N -3.120 111.581 114.554 0.245 0.000 2.901 223 T HA 0.308 4.656 4.350 -0.003 0.000 0.293 223 T C 0.180 175.121 174.700 0.401 0.000 1.084 223 T CA -0.834 61.437 62.100 0.284 0.000 1.008 223 T CB 1.587 70.548 68.868 0.155 0.000 1.170 223 T HN 0.328 nan 8.240 nan 0.000 0.509 224 D N 0.799 121.416 120.400 0.363 0.000 2.357 224 D HA -0.037 4.601 4.640 -0.003 0.000 0.216 224 D C 1.628 177.980 176.300 0.087 0.000 0.973 224 D CA 1.045 55.151 54.000 0.177 0.000 0.912 224 D CB -0.148 40.668 40.800 0.026 0.000 0.900 224 D HN 0.566 nan 8.370 nan 0.000 0.501 225 S N -0.043 115.703 115.700 0.077 0.000 2.517 225 S HA 0.014 4.482 4.470 -0.003 0.000 0.214 225 S C 0.513 175.099 174.600 -0.024 0.000 0.991 225 S CA -0.370 57.838 58.200 0.013 0.000 0.906 225 S CB 0.585 63.787 63.200 0.003 0.000 0.789 225 S HN 0.163 nan 8.310 nan 0.000 0.513 226 D N 2.473 122.861 120.400 -0.019 0.000 2.399 226 D HA 0.145 4.783 4.640 -0.003 0.000 0.241 226 D C 0.858 177.065 176.300 -0.155 0.000 1.133 226 D CA -0.157 53.757 54.000 -0.144 0.000 0.890 226 D CB 0.697 41.361 40.800 -0.227 0.000 1.201 226 D HN 0.381 nan 8.370 nan 0.000 0.432 227 C N 1.156 120.312 119.300 -0.241 0.000 2.700 227 C HA 0.237 4.696 4.460 -0.003 0.000 0.397 227 C C 2.458 177.343 174.990 -0.175 0.000 1.301 227 C CA -0.837 58.068 59.018 -0.188 0.000 2.219 227 C CB -0.693 26.917 27.740 -0.218 0.000 2.699 227 C HN 0.712 nan 8.230 nan 0.000 0.669 228 I N 0.405 120.922 120.570 -0.089 0.000 2.394 228 I HA 0.130 4.298 4.170 -0.003 0.000 0.251 228 I C 2.076 178.162 176.117 -0.053 0.000 1.136 228 I CA 1.818 63.093 61.300 -0.040 0.000 1.425 228 I CB -1.271 36.731 38.000 0.004 0.000 1.079 228 I HN 0.804 nan 8.210 nan 0.000 0.425 229 G N 1.625 110.388 108.800 -0.061 0.000 2.450 229 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.220 229 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.220 229 G C 1.750 176.618 174.900 -0.053 0.000 1.130 229 G CA 0.823 45.920 45.100 -0.005 0.000 0.760 229 G HN 0.452 nan 8.290 nan 0.000 0.557 230 K N -0.328 119.866 120.400 -0.343 0.000 2.116 230 K HA 0.116 4.435 4.320 -0.003 0.000 0.203 230 K C 2.371 178.613 176.600 -0.598 0.000 1.052 230 K CA 0.279 56.185 56.287 -0.635 0.000 0.952 230 K CB -0.056 31.686 32.500 -1.263 0.000 0.729 230 K HN 0.170 nan 8.250 nan 0.000 0.446 231 I N 1.544 121.817 120.570 -0.495 0.000 2.264 231 I HA -0.225 3.943 4.170 -0.003 0.000 0.248 231 I C 2.260 178.368 176.117 -0.014 0.000 1.111 231 I CA 1.703 62.804 61.300 -0.332 0.000 1.382 231 I CB -1.308 36.690 38.000 -0.003 0.000 1.060 231 I HN 0.122 nan 8.210 nan 0.000 0.418 232 S N -0.295 115.434 115.700 0.049 0.000 2.524 232 S HA -0.018 4.451 4.470 -0.003 0.000 0.216 232 S C 1.856 176.544 174.600 0.145 0.000 0.987 232 S CA -0.297 57.971 58.200 0.112 0.000 0.909 232 S CB -0.878 62.386 63.200 0.107 0.000 0.781 232 S HN 0.299 nan 8.310 nan 0.000 0.521 233 F N 4.223 124.266 119.950 0.154 0.000 2.147 233 F HA -0.005 4.520 4.527 -0.003 0.000 0.301 233 F C -1.220 174.742 175.800 0.270 0.000 1.084 233 F CA 0.959 59.128 58.000 0.282 0.000 1.268 233 F CB -1.542 37.772 39.000 0.524 0.000 1.009 233 F HN 0.193 nan 8.300 nan 0.000 0.486 234 P HA -0.221 nan 4.420 nan 0.000 0.217 234 P C 1.535 178.752 177.300 -0.137 0.000 1.148 234 P CA 2.354 65.373 63.100 -0.135 0.000 0.828 234 P CB -0.360 31.215 31.700 -0.209 0.000 0.783 235 A N -0.926 121.835 122.820 -0.098 0.000 2.015 235 A HA -0.139 4.179 4.320 -0.003 0.000 0.219 235 A C 2.096 179.604 177.584 -0.127 0.000 1.163 235 A CA 1.129 53.138 52.037 -0.047 0.000 0.646 235 A CB -1.428 17.562 19.000 -0.018 0.000 0.806 235 A HN 0.151 nan 8.150 nan 0.000 0.448 236 I N -0.776 119.634 120.570 -0.267 0.000 2.614 236 I HA -0.225 3.944 4.170 -0.003 0.000 0.258 236 I C 2.607 178.675 176.117 -0.082 0.000 1.189 236 I CA 1.648 62.818 61.300 -0.216 0.000 1.462 236 I CB -0.183 37.722 38.000 -0.158 0.000 1.092 236 I HN 0.551 nan 8.210 nan 0.000 0.442 237 Q N 1.003 120.641 119.800 -0.270 0.000 2.376 237 Q HA 0.038 4.376 4.340 -0.003 0.000 0.206 237 Q C 2.169 178.280 176.000 0.185 0.000 0.921 237 Q CA 0.923 56.704 55.803 -0.037 0.000 0.911 237 Q CB 0.178 28.669 28.738 -0.411 0.000 1.032 237 Q HN 0.428 nan 8.270 nan 0.000 0.510 238 A N 0.544 123.428 122.820 0.106 0.000 1.970 238 A HA 0.091 4.409 4.320 -0.003 0.000 0.216 238 A C 2.242 179.937 177.584 0.185 0.000 1.170 238 A CA 1.108 53.274 52.037 0.215 0.000 0.645 238 A CB -0.728 18.404 19.000 0.219 0.000 0.816 238 A HN 0.506 nan 8.150 nan 0.000 0.447 239 A N 0.654 123.563 122.820 0.150 0.000 1.940 239 A HA -0.071 4.248 4.320 -0.003 0.000 0.219 239 A C -0.091 177.581 177.584 0.146 0.000 1.176 239 A CA 1.878 54.004 52.037 0.149 0.000 0.631 239 A CB -1.611 17.276 19.000 -0.188 0.000 0.814 239 A HN 0.457 nan 8.150 nan 0.000 0.446 240 P HA 0.024 nan 4.420 nan 0.000 0.239 240 P C 0.910 178.049 177.300 -0.269 0.000 1.184 240 P CA 0.904 63.974 63.100 -0.051 0.000 0.760 240 P CB 0.061 31.468 31.700 -0.488 0.000 0.884 241 S N -1.269 114.197 115.700 -0.389 0.000 2.603 241 S HA 0.077 4.545 4.470 -0.003 0.000 0.229 241 S C 0.279 174.457 174.600 -0.703 0.000 0.972 241 S CA 0.552 58.432 58.200 -0.534 0.000 0.935 241 S CB -0.666 62.087 63.200 -0.746 0.000 0.769 241 S HN 0.149 nan 8.310 nan 0.000 0.536 242 F N 0.517 120.554 119.950 0.144 0.000 2.518 242 F HA 0.291 4.816 4.527 -0.003 0.000 0.323 242 F C 1.404 177.146 175.800 -0.096 0.000 1.129 242 F CA -1.028 56.929 58.000 -0.071 0.000 0.920 242 F CB 1.388 40.161 39.000 -0.377 0.000 1.160 242 F HN -0.107 nan 8.300 nan 0.000 0.440 243 S N 0.802 116.446 115.700 -0.094 0.000 2.400 243 S HA -0.337 4.131 4.470 -0.003 0.000 0.234 243 S C 1.489 175.999 174.600 -0.150 0.000 1.049 243 S CA 2.048 59.954 58.200 -0.490 0.000 1.039 243 S CB -0.726 62.053 63.200 -0.701 0.000 0.856 243 S HN 0.810 nan 8.310 nan 0.000 0.465 244 N N 1.400 119.996 118.700 -0.173 0.000 2.192 244 N HA -0.090 4.648 4.740 -0.003 0.000 0.188 244 N C 1.163 176.608 175.510 -0.107 0.000 1.013 244 N CA 1.307 54.288 53.050 -0.114 0.000 0.863 244 N CB -0.256 38.139 38.487 -0.153 0.000 0.990 244 N HN 0.423 nan 8.380 nan 0.000 0.430 245 S N -0.143 115.427 115.700 -0.217 0.000 2.603 245 S HA 0.021 4.489 4.470 -0.003 0.000 0.229 245 S C 0.063 174.206 174.600 -0.762 0.000 0.972 245 S CA 0.567 58.508 58.200 -0.433 0.000 0.935 245 S CB -0.067 62.863 63.200 -0.451 0.000 0.769 245 S HN 0.253 nan 8.310 nan 0.000 0.536 246 F N 0.378 120.425 119.950 0.162 0.000 2.564 246 F HA 0.366 4.891 4.527 -0.003 0.000 0.329 246 F C -2.235 173.597 175.800 0.054 0.000 1.458 246 F CA -2.238 55.827 58.000 0.108 0.000 1.117 246 F CB 0.872 39.934 39.000 0.103 0.000 1.383 246 F HN -0.056 nan 8.300 nan 0.000 0.571 247 P HA -0.267 nan 4.420 nan 0.000 0.216 247 P C 1.881 179.174 177.300 -0.011 0.000 1.153 247 P CA 1.551 64.678 63.100 0.045 0.000 0.858 247 P CB 0.121 31.826 31.700 0.008 0.000 0.789 248 Q N -0.331 119.438 119.800 -0.050 0.000 2.297 248 Q HA -0.144 4.194 4.340 -0.003 0.000 0.208 248 Q C 1.802 177.652 176.000 -0.249 0.000 0.981 248 Q CA 1.667 57.391 55.803 -0.132 0.000 0.876 248 Q CB -1.078 27.569 28.738 -0.152 0.000 0.921 248 Q HN 0.331 nan 8.270 nan 0.000 0.446 249 I N -1.117 119.249 120.570 -0.339 0.000 2.729 249 I HA 0.003 4.171 4.170 -0.003 0.000 0.256 249 I C 0.710 176.317 176.117 -0.850 0.000 1.115 249 I CA 0.410 61.282 61.300 -0.713 0.000 1.446 249 I CB 0.181 37.517 38.000 -1.108 0.000 1.176 249 I HN -0.047 nan 8.210 nan 0.000 0.446 250 F N 1.465 121.254 119.950 -0.268 0.000 2.837 250 F HA 0.368 4.894 4.527 -0.003 0.000 0.298 250 F C 0.200 175.879 175.800 -0.201 0.000 1.161 250 F CA -0.720 57.093 58.000 -0.312 0.000 1.353 250 F CB -0.107 38.724 39.000 -0.281 0.000 0.951 250 F HN -0.164 nan 8.300 nan 0.000 0.508 251 R N 2.277 122.755 120.500 -0.037 0.000 2.965 251 R HA -0.247 4.091 4.340 -0.003 0.000 0.245 251 R C 0.051 176.376 176.300 0.041 0.000 0.861 251 R CA 1.097 57.202 56.100 0.008 0.000 0.614 251 R CB -2.011 28.310 30.300 0.035 0.000 1.229 251 R HN 0.888 nan 8.270 nan 0.000 0.503 252 D N -1.728 118.698 120.400 0.043 0.000 2.733 252 D HA -0.284 4.354 4.640 -0.003 0.000 0.232 252 D C 0.638 176.958 176.300 0.035 0.000 1.161 252 D CA 1.210 55.231 54.000 0.036 0.000 0.653 252 D CB -0.529 40.286 40.800 0.026 0.000 1.052 252 D HN 0.574 nan 8.370 nan 0.000 0.424 253 R N -0.424 120.101 120.500 0.042 0.000 2.235 253 R HA -0.047 4.291 4.340 -0.003 0.000 0.213 253 R C 1.793 178.090 176.300 -0.006 0.000 1.059 253 R CA 1.138 57.255 56.100 0.028 0.000 0.997 253 R CB -0.147 30.179 30.300 0.044 0.000 0.884 253 R HN 0.431 nan 8.270 nan 0.000 0.462 254 T N 0.483 115.004 114.554 -0.055 0.000 9.351 254 T HA -0.213 4.135 4.350 -0.003 0.000 0.379 254 T C 0.603 175.249 174.700 -0.090 0.000 1.718 254 T CA 2.101 64.143 62.100 -0.096 0.000 2.622 254 T CB -0.793 68.094 68.868 0.032 0.000 2.809 254 T HN 0.678 nan 8.240 nan 0.000 1.195 255 D N -0.371 120.001 120.400 -0.046 0.000 2.500 255 D HA 0.143 4.781 4.640 -0.003 0.000 0.217 255 D C 0.567 176.868 176.300 0.001 0.000 1.159 255 D CA -0.397 53.606 54.000 0.005 0.000 0.828 255 D CB -0.160 40.666 40.800 0.044 0.000 1.039 255 D HN 0.478 nan 8.370 nan 0.000 0.512 256 I N 2.462 122.980 120.570 -0.087 0.000 2.752 256 I HA 0.006 4.174 4.170 -0.003 0.000 0.286 256 I C 1.008 177.183 176.117 0.097 0.000 1.180 256 I CA -0.079 61.190 61.300 -0.053 0.000 1.404 256 I CB -0.883 36.906 38.000 -0.353 0.000 1.389 256 I HN 0.089 nan 8.210 nan 0.000 0.549 257 Q N 5.459 125.343 119.800 0.140 0.000 2.326 257 Q HA -0.034 4.304 4.340 -0.003 0.000 0.314 257 Q C -0.608 175.445 176.000 0.087 0.000 1.091 257 Q CA 0.631 56.501 55.803 0.113 0.000 0.974 257 Q CB 0.681 29.475 28.738 0.094 0.000 1.220 257 Q HN 0.783 nan 8.270 nan 0.000 0.398 258 C N 5.116 124.353 119.300 -0.106 0.000 2.456 258 C HA 0.825 5.284 4.460 -0.003 0.000 0.325 258 C C -1.518 173.271 174.990 -0.335 0.000 1.217 258 C CA -0.836 57.924 59.018 -0.429 0.000 1.687 258 C CB 0.538 27.971 27.740 -0.511 0.000 2.270 258 C HN 0.884 nan 8.230 nan 0.000 0.499 259 L N 6.863 127.875 121.223 -0.353 0.000 2.376 259 L HA 0.727 5.065 4.340 -0.003 0.000 0.275 259 L C -1.012 175.661 176.870 -0.328 0.000 0.987 259 L CA -0.177 54.463 54.840 -0.333 0.000 0.828 259 L CB 1.335 43.170 42.059 -0.373 0.000 1.249 259 L HN 0.668 nan 8.230 nan 0.000 0.409 260 I N 7.054 127.391 120.570 -0.388 0.000 2.382 260 I HA 0.439 4.607 4.170 -0.003 0.000 0.285 260 I C -2.320 173.569 176.117 -0.381 0.000 1.007 260 I CA -1.630 59.371 61.300 -0.498 0.000 1.142 260 I CB 1.779 39.251 38.000 -0.881 0.000 1.289 260 I HN 0.484 nan 8.210 nan 0.000 0.453 261 P HA 0.395 nan 4.420 nan 0.000 0.296 261 P C -1.105 176.170 177.300 -0.042 0.000 1.306 261 P CA -0.399 62.660 63.100 -0.068 0.000 0.818 261 P CB 0.988 32.664 31.700 -0.040 0.000 0.969 262 C N 0.529 119.907 119.300 0.130 0.000 3.292 262 C HA 0.855 5.314 4.460 -0.003 0.000 0.338 262 C C -0.217 174.784 174.990 0.018 0.000 1.323 262 C CA -1.288 57.755 59.018 0.042 0.000 1.232 262 C CB 0.924 28.669 27.740 0.008 0.000 1.517 262 C HN 0.640 nan 8.230 nan 0.000 0.470 263 A N 0.696 123.463 122.820 -0.089 0.000 2.445 263 A HA 0.501 4.819 4.320 -0.003 0.000 0.242 263 A C 0.792 178.299 177.584 -0.127 0.000 1.075 263 A CA -0.310 51.564 52.037 -0.272 0.000 0.777 263 A CB -0.006 18.872 19.000 -0.203 0.000 1.013 263 A HN 1.480 nan 8.150 nan 0.000 0.493 264 I N 0.636 121.055 120.570 -0.251 0.000 3.294 264 I HA -0.129 4.039 4.170 -0.003 0.000 0.287 264 I C 1.009 177.262 176.117 0.227 0.000 1.328 264 I CA 1.137 62.394 61.300 -0.073 0.000 1.375 264 I CB -0.213 37.766 38.000 -0.035 0.000 1.045 264 I HN 0.827 nan 8.210 nan 0.000 0.522 265 D N -0.362 120.245 120.400 0.345 0.000 2.350 265 D HA -0.127 4.511 4.640 -0.003 0.000 0.213 265 D C 1.440 177.826 176.300 0.143 0.000 1.031 265 D CA 0.302 54.518 54.000 0.359 0.000 0.861 265 D CB -0.034 41.029 40.800 0.438 0.000 0.926 265 D HN 0.323 nan 8.370 nan 0.000 0.520 266 Q N 0.354 120.256 119.800 0.169 0.000 2.319 266 Q HA 0.028 4.366 4.340 -0.003 0.000 0.202 266 Q C 0.756 176.898 176.000 0.237 0.000 0.896 266 Q CA 0.247 56.190 55.803 0.233 0.000 0.942 266 Q CB 0.391 29.309 28.738 0.300 0.000 1.083 266 Q HN 0.317 nan 8.270 nan 0.000 0.510 267 D N 0.867 121.328 120.400 0.102 0.000 2.309 267 D HA -0.086 4.552 4.640 -0.003 0.000 0.212 267 D C -1.119 175.035 176.300 -0.243 0.000 0.968 267 D CA 0.478 54.485 54.000 0.013 0.000 0.882 267 D CB -0.105 40.538 40.800 -0.263 0.000 0.918 267 D HN 0.191 nan 8.370 nan 0.000 0.503 268 P HA -0.092 nan 4.420 nan 0.000 0.217 268 P C 0.801 177.833 177.300 -0.447 0.000 1.151 268 P CA 0.943 63.645 63.100 -0.663 0.000 0.828 268 P CB -0.092 31.009 31.700 -0.999 0.000 0.788 269 Y N -1.351 118.774 120.300 -0.291 0.000 2.128 269 Y HA -0.183 4.366 4.550 -0.003 0.000 0.284 269 Y C 2.027 177.701 175.900 -0.377 0.000 1.154 269 Y CA 1.394 59.353 58.100 -0.234 0.000 1.149 269 Y CB -1.195 36.820 38.460 -0.742 0.000 0.976 269 Y HN -0.082 nan 8.280 nan 0.000 0.505 270 F N -1.371 118.714 119.950 0.225 0.000 2.615 270 F HA 0.048 4.573 4.527 -0.003 0.000 0.297 270 F C 2.370 178.211 175.800 0.068 0.000 1.124 270 F CA 0.434 58.513 58.000 0.131 0.000 1.451 270 F CB -0.174 38.882 39.000 0.093 0.000 1.103 270 F HN -0.163 nan 8.300 nan 0.000 0.569 271 R N 0.496 121.057 120.500 0.102 0.000 2.153 271 R HA -0.071 4.267 4.340 -0.003 0.000 0.218 271 R C 2.181 178.504 176.300 0.038 0.000 1.072 271 R CA 0.624 56.742 56.100 0.031 0.000 0.990 271 R CB -0.092 30.145 30.300 -0.105 0.000 0.889 271 R HN 0.326 nan 8.270 nan 0.000 0.452 272 M N -0.107 119.519 119.600 0.044 0.000 2.098 272 M HA -0.110 4.368 4.480 -0.003 0.000 0.262 272 M C 1.484 177.878 176.300 0.158 0.000 1.072 272 M CA 1.859 57.213 55.300 0.091 0.000 1.133 272 M CB -0.061 32.629 32.600 0.150 0.000 1.344 272 M HN 0.061 nan 8.290 nan 0.000 0.414 273 T N 0.942 115.622 114.554 0.210 0.000 2.665 273 T HA -0.191 4.157 4.350 -0.003 0.000 0.268 273 T C 1.711 176.581 174.700 0.284 0.000 1.035 273 T CA 1.866 64.138 62.100 0.287 0.000 1.151 273 T CB -0.467 68.601 68.868 0.333 0.000 0.862 273 T HN 0.480 nan 8.240 nan 0.000 0.438 274 R N 0.747 121.379 120.500 0.220 0.000 2.193 274 R HA -0.056 4.283 4.340 -0.003 0.000 0.229 274 R C 2.065 178.449 176.300 0.139 0.000 1.110 274 R CA 1.143 57.350 56.100 0.179 0.000 0.988 274 R CB -0.178 30.198 30.300 0.127 0.000 0.871 274 R HN 0.324 nan 8.270 nan 0.000 0.458 275 D N -0.385 120.088 120.400 0.121 0.000 2.137 275 D HA -0.067 4.571 4.640 -0.003 0.000 0.202 275 D C 1.748 178.093 176.300 0.075 0.000 0.970 275 D CA 0.810 54.860 54.000 0.084 0.000 0.837 275 D CB 0.183 41.027 40.800 0.074 0.000 0.981 275 D HN -0.065 nan 8.370 nan 0.000 0.475 276 V N 0.800 120.778 119.914 0.105 0.000 2.488 276 V HA -0.116 4.002 4.120 -0.003 0.000 0.246 276 V C 2.421 178.500 176.094 -0.025 0.000 1.046 276 V CA 1.324 63.648 62.300 0.040 0.000 1.053 276 V CB -0.620 31.268 31.823 0.108 0.000 0.679 276 V HN 0.169 nan 8.190 nan 0.000 0.458 277 A N 1.008 123.912 122.820 0.140 0.000 1.896 277 A HA -0.229 4.089 4.320 -0.003 0.000 0.220 277 A C 0.488 178.045 177.584 -0.044 0.000 1.206 277 A CA 2.673 54.788 52.037 0.130 0.000 0.647 277 A CB -2.072 17.178 19.000 0.417 0.000 0.828 277 A HN 0.552 nan 8.150 nan 0.000 0.455 278 P HA -0.080 nan 4.420 nan 0.000 0.221 278 P C 1.235 178.443 177.300 -0.154 0.000 1.150 278 P CA 1.043 64.108 63.100 -0.059 0.000 0.800 278 P CB -0.090 31.602 31.700 -0.014 0.000 0.787 279 R N -0.019 120.350 120.500 -0.219 0.000 2.189 279 R HA 0.057 4.395 4.340 -0.003 0.000 0.218 279 R C 1.692 177.701 176.300 -0.485 0.000 1.074 279 R CA 0.968 56.869 56.100 -0.331 0.000 0.991 279 R CB -0.579 29.464 30.300 -0.429 0.000 0.883 279 R HN 0.348 nan 8.270 nan 0.000 0.457 280 I N -4.046 116.201 120.570 -0.539 0.000 3.856 280 I HA 0.448 4.616 4.170 -0.003 0.000 0.330 280 I C 0.377 176.015 176.117 -0.798 0.000 1.546 280 I CA -0.249 60.655 61.300 -0.660 0.000 1.132 280 I CB 0.813 38.359 38.000 -0.756 0.000 1.157 280 I HN 0.052 nan 8.210 nan 0.000 0.440 281 G N 1.426 109.941 108.800 -0.475 0.000 2.295 281 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.287 281 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.287 281 G C -0.612 174.174 174.900 -0.189 0.000 1.055 281 G CA 0.278 45.190 45.100 -0.314 0.000 0.922 281 G HN 0.476 nan 8.290 nan 0.000 0.503 282 Y N -0.754 119.451 120.300 -0.158 0.000 2.570 282 Y HA 0.629 5.178 4.550 -0.003 0.000 0.345 282 Y C -1.952 173.984 175.900 0.060 0.000 1.014 282 Y CA -3.208 54.836 58.100 -0.093 0.000 1.063 282 Y CB 1.764 40.029 38.460 -0.326 0.000 1.272 282 Y HN 0.038 nan 8.280 nan 0.000 0.477 283 P HA 0.161 nan 4.420 nan 0.000 0.276 283 P C -1.013 176.464 177.300 0.294 0.000 1.230 283 P CA -0.455 62.779 63.100 0.224 0.000 0.776 283 P CB 1.074 32.868 31.700 0.157 0.000 0.888 284 K N 4.348 124.874 120.400 0.209 0.000 2.401 284 K HA 0.165 4.484 4.320 -0.003 0.000 0.278 284 K C -1.714 174.941 176.600 0.090 0.000 1.018 284 K CA -1.261 55.142 56.287 0.194 0.000 0.981 284 K CB -0.330 32.245 32.500 0.124 0.000 0.933 284 K HN 0.445 nan 8.250 nan 0.000 0.477 285 P HA 0.016 nan 4.420 nan 0.000 0.271 285 P C -1.015 176.222 177.300 -0.105 0.000 1.218 285 P CA -0.231 62.812 63.100 -0.095 0.000 0.780 285 P CB 1.091 32.701 31.700 -0.149 0.000 0.901 286 A N 3.399 126.113 122.820 -0.176 0.000 2.264 286 A HA 0.714 5.032 4.320 -0.003 0.000 0.304 286 A C -0.316 177.119 177.584 -0.247 0.000 1.100 286 A CA -0.599 51.325 52.037 -0.188 0.000 0.839 286 A CB 0.276 19.133 19.000 -0.240 0.000 1.121 286 A HN 0.567 nan 8.150 nan 0.000 0.496 287 L N -0.386 120.692 121.223 -0.243 0.000 2.415 287 L HA 0.592 4.930 4.340 -0.003 0.000 0.256 287 L C -1.263 175.397 176.870 -0.351 0.000 1.010 287 L CA -0.364 54.281 54.840 -0.325 0.000 0.826 287 L CB 2.222 44.082 42.059 -0.332 0.000 1.405 287 L HN 0.590 nan 8.230 nan 0.000 0.410 288 L N 1.317 122.359 121.223 -0.303 0.000 2.446 288 L HA 0.428 4.766 4.340 -0.003 0.000 0.268 288 L C -1.140 175.766 176.870 0.061 0.000 0.975 288 L CA -0.426 54.346 54.840 -0.114 0.000 0.848 288 L CB 1.611 43.704 42.059 0.056 0.000 1.225 288 L HN 0.563 nan 8.230 nan 0.000 0.410 289 H N 0.788 119.868 119.070 0.016 0.000 2.489 289 H HA 0.522 5.076 4.556 -0.003 0.000 0.322 289 H C -0.026 174.989 175.328 -0.522 0.000 1.091 289 H CA -0.608 55.314 56.048 -0.210 0.000 1.291 289 H CB 1.576 31.123 29.762 -0.359 0.000 1.436 289 H HN 0.557 nan 8.280 nan 0.000 0.480 290 S N 1.825 117.067 115.700 -0.763 0.000 2.621 290 S HA 0.384 4.852 4.470 -0.003 0.000 0.302 290 S C 0.376 174.535 174.600 -0.735 0.000 1.093 290 S CA -0.937 56.503 58.200 -1.267 0.000 1.017 290 S CB 1.559 63.382 63.200 -2.294 0.000 1.077 290 S HN 0.720 nan 8.310 nan 0.000 0.517 291 T N -0.184 113.923 114.554 -0.745 0.000 2.698 291 T HA 0.502 4.851 4.350 -0.003 0.000 0.295 291 T C -0.327 173.989 174.700 -0.640 0.000 1.007 291 T CA -0.469 61.063 62.100 -0.947 0.000 0.980 291 T CB -0.359 67.799 68.868 -1.184 0.000 1.036 291 T HN 0.483 nan 8.240 nan 0.000 0.526 292 F N -0.112 119.877 119.950 0.064 0.000 2.399 292 F HA 0.489 5.014 4.527 -0.003 0.000 0.334 292 F C 0.194 176.021 175.800 0.044 0.000 1.097 292 F CA -1.558 56.485 58.000 0.071 0.000 1.076 292 F CB 0.639 39.692 39.000 0.089 0.000 1.162 292 F HN 0.470 nan 8.300 nan 0.000 0.495 293 F N 5.219 125.086 119.950 -0.140 0.000 2.466 293 F HA 0.363 4.888 4.527 -0.002 0.000 0.363 293 F C -2.171 173.519 175.800 -0.182 0.000 1.109 293 F CA -3.362 54.330 58.000 -0.513 0.000 1.161 293 F CB -0.036 38.568 39.000 -0.660 0.000 1.117 293 F HN 0.243 nan 8.300 nan 0.000 0.539 294 P HA 0.086 nan 4.420 nan 0.000 0.269 294 P C -0.990 176.179 177.300 -0.219 0.000 1.211 294 P CA -0.006 62.979 63.100 -0.191 0.000 0.781 294 P CB 0.506 32.174 31.700 -0.053 0.000 0.877 295 A N 1.999 124.743 122.820 -0.126 0.000 2.304 295 A HA 0.227 4.545 4.320 -0.003 0.000 0.271 295 A C 1.446 179.011 177.584 -0.032 0.000 1.091 295 A CA -0.396 51.571 52.037 -0.117 0.000 0.812 295 A CB -0.422 18.503 19.000 -0.126 0.000 1.056 295 A HN 0.605 nan 8.150 nan 0.000 0.489 296 L N 0.326 121.547 121.223 -0.003 0.000 1.990 296 L HA -0.277 4.061 4.340 -0.003 0.000 0.213 296 L C 2.736 179.619 176.870 0.022 0.000 1.072 296 L CA 1.839 56.692 54.840 0.022 0.000 0.755 296 L CB -0.541 41.539 42.059 0.035 0.000 0.889 296 L HN 0.847 nan 8.230 nan 0.000 0.432 297 Q N 0.186 119.981 119.800 -0.009 0.000 2.297 297 Q HA 0.029 4.367 4.340 -0.003 0.000 0.208 297 Q C 0.958 176.904 176.000 -0.091 0.000 0.981 297 Q CA 1.222 57.025 55.803 0.001 0.000 0.876 297 Q CB -0.473 28.236 28.738 -0.048 0.000 0.921 297 Q HN 0.543 nan 8.270 nan 0.000 0.446 298 G N -0.922 107.799 108.800 -0.132 0.000 2.321 298 G HA2 0.362 4.320 3.960 -0.003 0.000 0.298 298 G HA3 0.362 4.320 3.960 -0.003 0.000 0.298 298 G C -1.234 173.564 174.900 -0.171 0.000 1.385 298 G CA -0.438 44.501 45.100 -0.269 0.000 0.856 298 G HN 0.176 nan 8.290 nan 0.000 0.584 299 A N -0.648 122.073 122.820 -0.165 0.000 2.503 299 A HA 0.454 4.772 4.320 -0.003 0.000 0.263 299 A C 1.495 179.013 177.584 -0.111 0.000 1.360 299 A CA 0.827 52.811 52.037 -0.088 0.000 0.969 299 A CB -0.130 18.852 19.000 -0.029 0.000 1.000 299 A HN 0.485 nan 8.150 nan 0.000 0.530 300 Q N -0.171 119.544 119.800 -0.142 0.000 2.297 300 Q HA 0.101 4.440 4.340 -0.003 0.000 0.203 300 Q C 1.084 177.010 176.000 -0.123 0.000 0.931 300 Q CA 1.447 57.169 55.803 -0.133 0.000 0.885 300 Q CB 0.350 29.002 28.738 -0.142 0.000 0.991 300 Q HN 0.712 nan 8.270 nan 0.000 0.498 301 T N -2.256 112.223 114.554 -0.124 0.000 2.831 301 T HA 0.639 4.988 4.350 -0.003 0.000 0.287 301 T C -0.782 173.834 174.700 -0.140 0.000 1.070 301 T CA -1.165 60.855 62.100 -0.134 0.000 1.010 301 T CB 1.772 70.575 68.868 -0.109 0.000 1.264 301 T HN 0.095 nan 8.240 nan 0.000 0.532 302 K N 0.027 120.329 120.400 -0.163 0.000 2.166 302 K HA 0.640 4.958 4.320 -0.003 0.000 0.245 302 K C -0.140 176.373 176.600 -0.145 0.000 0.967 302 K CA -1.103 55.109 56.287 -0.126 0.000 0.863 302 K CB 1.733 34.145 32.500 -0.147 0.000 1.107 302 K HN 0.724 nan 8.250 nan 0.000 0.436 303 M N 2.991 122.480 119.600 -0.184 0.000 2.303 303 M HA -0.008 4.471 4.480 -0.003 0.000 0.350 303 M C -0.652 175.358 176.300 -0.484 0.000 1.518 303 M CA 0.570 55.627 55.300 -0.405 0.000 1.070 303 M CB 0.336 32.621 32.600 -0.524 0.000 1.910 303 M HN 0.923 nan 8.290 nan 0.000 0.458 304 S N 3.842 119.308 115.700 -0.390 0.000 2.671 304 S HA 0.777 5.245 4.470 -0.003 0.000 0.299 304 S C 0.267 174.817 174.600 -0.082 0.000 1.116 304 S CA -0.413 57.711 58.200 -0.127 0.000 0.912 304 S CB 1.774 64.970 63.200 -0.008 0.000 1.130 304 S HN 0.776 nan 8.310 nan 0.000 0.501 305 A N 1.071 123.996 122.820 0.175 0.000 2.208 305 A HA 0.188 4.506 4.320 -0.003 0.000 0.209 305 A C 2.089 179.819 177.584 0.244 0.000 1.161 305 A CA 0.990 53.216 52.037 0.316 0.000 0.782 305 A CB -1.227 18.000 19.000 0.379 0.000 0.816 305 A HN 1.231 nan 8.150 nan 0.000 0.477 306 S N 0.261 116.048 115.700 0.144 0.000 2.343 306 S HA -0.148 4.320 4.470 -0.003 0.000 0.219 306 S C 0.747 175.416 174.600 0.114 0.000 1.033 306 S CA 0.749 59.015 58.200 0.109 0.000 1.014 306 S CB -0.525 62.719 63.200 0.074 0.000 0.915 306 S HN 0.750 nan 8.310 nan 0.000 0.435 307 D N 2.104 122.550 120.400 0.076 0.000 4.201 307 D HA -0.085 4.553 4.640 -0.003 0.000 0.238 307 D C -1.821 174.505 176.300 0.043 0.000 1.070 307 D CA 0.703 54.741 54.000 0.063 0.000 1.208 307 D CB -0.140 40.793 40.800 0.222 0.000 0.825 307 D HN 0.350 nan 8.370 nan 0.000 0.404 308 P HA -0.028 nan 4.420 nan 0.000 0.221 308 P C 0.041 177.323 177.300 -0.030 0.000 1.150 308 P CA 0.838 63.930 63.100 -0.013 0.000 0.800 308 P CB 0.312 31.993 31.700 -0.032 0.000 0.787 309 N N -1.562 117.101 118.700 -0.061 0.000 3.960 309 N HA -0.013 4.725 4.740 -0.003 0.000 0.112 309 N C -0.108 175.305 175.510 -0.161 0.000 1.065 309 N CA 0.260 53.241 53.050 -0.115 0.000 2.264 309 N CB -0.682 37.643 38.487 -0.269 0.000 1.563 309 N HN -0.082 nan 8.380 nan 0.000 0.763 310 S N -2.527 113.112 115.700 -0.102 0.000 2.733 310 S HA 0.431 4.899 4.470 -0.003 0.000 0.247 310 S C 0.242 174.719 174.600 -0.206 0.000 1.043 310 S CA -0.144 57.974 58.200 -0.137 0.000 1.066 310 S CB 0.630 63.748 63.200 -0.137 0.000 1.045 310 S HN 0.076 nan 8.310 nan 0.000 0.586 311 S N 1.030 116.552 115.700 -0.296 0.000 2.599 311 S HA 0.671 5.140 4.470 -0.003 0.000 0.294 311 S C -0.858 173.443 174.600 -0.500 0.000 1.094 311 S CA -0.775 57.079 58.200 -0.576 0.000 0.931 311 S CB 1.375 63.866 63.200 -1.182 0.000 1.093 311 S HN 0.364 nan 8.310 nan 0.000 0.488 312 I N 2.536 122.856 120.570 -0.416 0.000 2.371 312 I HA 0.330 4.498 4.170 -0.003 0.000 0.282 312 I C -1.144 174.809 176.117 -0.274 0.000 1.031 312 I CA -0.299 60.889 61.300 -0.187 0.000 1.180 312 I CB 0.348 38.337 38.000 -0.018 0.000 1.336 312 I HN 0.462 nan 8.210 nan 0.000 0.467 313 F N 5.261 125.227 119.950 0.026 0.000 2.418 313 F HA 0.198 4.723 4.527 -0.003 0.000 0.341 313 F C 1.373 177.155 175.800 -0.030 0.000 1.120 313 F CA -0.508 57.502 58.000 0.016 0.000 1.232 313 F CB 0.679 39.691 39.000 0.019 0.000 1.175 313 F HN 0.356 nan 8.300 nan 0.000 0.569 314 L N 0.962 122.249 121.223 0.108 0.000 2.642 314 L HA -0.097 4.241 4.340 -0.003 0.000 0.236 314 L C 1.801 178.691 176.870 0.034 0.000 1.169 314 L CA 0.803 55.613 54.840 -0.050 0.000 0.851 314 L CB -0.879 41.035 42.059 -0.241 0.000 0.968 314 L HN 0.784 nan 8.230 nan 0.000 0.453 315 T N -2.239 112.384 114.554 0.115 0.000 3.054 315 T HA 0.062 4.410 4.350 -0.003 0.000 0.255 315 T C 0.537 175.288 174.700 0.084 0.000 1.035 315 T CA -0.435 61.715 62.100 0.082 0.000 0.941 315 T CB -0.075 68.821 68.868 0.047 0.000 1.026 315 T HN 0.097 nan 8.240 nan 0.000 0.533 316 D N 3.041 123.510 120.400 0.116 0.000 2.382 316 D HA 0.204 4.842 4.640 -0.003 0.000 0.245 316 D C 0.790 177.127 176.300 0.062 0.000 1.120 316 D CA 0.295 54.357 54.000 0.102 0.000 0.890 316 D CB 1.502 42.376 40.800 0.124 0.000 1.201 316 D HN 0.433 nan 8.370 nan 0.000 0.433 317 T N -1.716 112.870 114.554 0.053 0.000 2.828 317 T HA 0.403 4.751 4.350 -0.003 0.000 0.290 317 T C 1.382 176.104 174.700 0.036 0.000 1.019 317 T CA -0.337 61.786 62.100 0.038 0.000 1.031 317 T CB 1.223 70.111 68.868 0.033 0.000 1.001 317 T HN 0.278 nan 8.240 nan 0.000 0.531 318 A N 1.229 124.066 122.820 0.028 0.000 1.908 318 A HA -0.101 4.217 4.320 -0.003 0.000 0.218 318 A C 2.289 179.888 177.584 0.025 0.000 1.181 318 A CA 2.190 54.241 52.037 0.024 0.000 0.627 318 A CB -1.028 17.984 19.000 0.019 0.000 0.818 318 A HN 0.887 nan 8.150 nan 0.000 0.445 319 K N 0.002 120.417 120.400 0.024 0.000 2.009 319 K HA -0.179 4.139 4.320 -0.003 0.000 0.210 319 K C 2.176 178.792 176.600 0.026 0.000 1.049 319 K CA 2.194 58.494 56.287 0.021 0.000 0.929 319 K CB -0.503 32.008 32.500 0.018 0.000 0.714 319 K HN 0.639 nan 8.250 nan 0.000 0.440 320 Q N -0.202 119.621 119.800 0.038 0.000 2.096 320 Q HA -0.126 4.213 4.340 -0.003 0.000 0.204 320 Q C 2.200 178.235 176.000 0.059 0.000 0.982 320 Q CA 1.931 57.767 55.803 0.055 0.000 0.850 320 Q CB -0.240 28.543 28.738 0.075 0.000 0.901 320 Q HN 0.353 nan 8.270 nan 0.000 0.422 321 I N 0.817 121.420 120.570 0.055 0.000 2.163 321 I HA -0.320 3.849 4.170 -0.003 0.000 0.243 321 I C 2.526 178.670 176.117 0.046 0.000 1.085 321 I CA 1.321 62.655 61.300 0.056 0.000 1.347 321 I CB -0.309 37.717 38.000 0.042 0.000 1.044 321 I HN 0.157 nan 8.210 nan 0.000 0.408 322 K N 0.644 121.062 120.400 0.030 0.000 2.057 322 K HA -0.156 4.163 4.320 -0.003 0.000 0.206 322 K C 2.063 178.664 176.600 0.001 0.000 1.050 322 K CA 1.859 58.156 56.287 0.016 0.000 0.935 322 K CB -0.081 32.426 32.500 0.011 0.000 0.715 322 K HN 0.220 nan 8.250 nan 0.000 0.439 323 T N 1.332 115.886 114.554 -0.000 0.000 2.708 323 T HA -0.116 4.233 4.350 -0.003 0.000 0.266 323 T C 1.621 176.287 174.700 -0.056 0.000 1.037 323 T CA 1.557 63.639 62.100 -0.030 0.000 1.146 323 T CB -0.095 68.763 68.868 -0.017 0.000 0.865 323 T HN 0.321 nan 8.240 nan 0.000 0.435 324 K N 0.478 120.883 120.400 0.007 0.000 2.147 324 K HA -0.024 4.295 4.320 -0.003 0.000 0.205 324 K C 2.312 178.939 176.600 0.044 0.000 1.049 324 K CA 0.863 57.185 56.287 0.059 0.000 0.936 324 K CB -0.277 32.304 32.500 0.134 0.000 0.722 324 K HN 0.185 nan 8.250 nan 0.000 0.446 325 V N 1.921 121.847 119.914 0.020 0.000 2.346 325 V HA -0.198 3.920 4.120 -0.003 0.000 0.244 325 V C 1.830 177.901 176.094 -0.038 0.000 1.037 325 V CA 1.523 63.817 62.300 -0.010 0.000 1.029 325 V CB -0.472 31.349 31.823 -0.002 0.000 0.663 325 V HN 0.308 nan 8.190 nan 0.000 0.454 326 N N 0.532 119.207 118.700 -0.041 0.000 2.084 326 N HA -0.146 4.592 4.740 -0.003 0.000 0.190 326 N C 1.825 177.293 175.510 -0.070 0.000 1.030 326 N CA 1.531 54.550 53.050 -0.051 0.000 0.849 326 N CB -0.156 38.304 38.487 -0.045 0.000 1.012 326 N HN 0.542 nan 8.380 nan 0.000 0.423 327 K N -0.666 119.662 120.400 -0.119 0.000 2.141 327 K HA 0.084 4.402 4.320 -0.003 0.000 0.202 327 K C 1.650 178.187 176.600 -0.105 0.000 1.045 327 K CA 0.574 56.756 56.287 -0.175 0.000 0.971 327 K CB 0.009 32.307 32.500 -0.336 0.000 0.795 327 K HN 0.200 nan 8.250 nan 0.000 0.459 328 H N 0.308 119.380 119.070 0.003 0.000 2.497 328 H HA 0.231 4.785 4.556 -0.003 0.000 0.282 328 H C 0.334 175.666 175.328 0.006 0.000 1.003 328 H CA 0.208 56.262 56.048 0.011 0.000 1.307 328 H CB -0.088 29.684 29.762 0.018 0.000 1.437 328 H HN 0.087 nan 8.280 nan 0.000 0.544 329 A N 1.808 124.676 122.820 0.080 0.000 2.444 329 A HA 0.095 4.413 4.320 -0.003 0.000 0.273 329 A C -0.314 177.289 177.584 0.031 0.000 1.136 329 A CA -0.307 51.721 52.037 -0.015 0.000 0.799 329 A CB -1.075 17.828 19.000 -0.161 0.000 1.081 329 A HN 0.246 nan 8.150 nan 0.000 0.509 330 F N 3.557 123.463 119.950 -0.073 0.000 2.623 330 F HA 0.071 4.596 4.527 -0.003 0.000 0.383 330 F C 1.516 177.294 175.800 -0.035 0.000 1.077 330 F CA 1.317 59.293 58.000 -0.039 0.000 1.268 330 F CB 0.786 39.765 39.000 -0.036 0.000 1.053 330 F HN 0.567 nan 8.300 nan 0.000 0.571 331 S N 4.139 119.457 115.700 -0.636 0.000 2.404 331 S HA 0.268 4.736 4.470 -0.003 0.000 0.223 331 S C 1.358 175.770 174.600 -0.314 0.000 1.040 331 S CA 0.972 58.936 58.200 -0.393 0.000 0.957 331 S CB -1.071 61.962 63.200 -0.279 0.000 0.826 331 S HN 1.484 nan 8.310 nan 0.000 0.491 332 G N 0.323 108.711 108.800 -0.686 0.000 2.550 332 G HA2 0.085 4.043 3.960 -0.003 0.000 0.277 332 G HA3 0.085 4.043 3.960 -0.003 0.000 0.277 332 G C 1.091 175.910 174.900 -0.135 0.000 1.190 332 G CA 0.151 45.145 45.100 -0.177 0.000 0.971 332 G HN 1.771 nan 8.290 nan 0.000 0.559 333 G N -0.205 108.563 108.800 -0.054 0.000 2.609 333 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.288 333 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.288 333 G C 0.862 175.632 174.900 -0.217 0.000 1.211 333 G CA 1.441 46.407 45.100 -0.223 0.000 0.963 333 G HN 1.712 nan 8.290 nan 0.000 0.541 345 G N -0.139 108.363 108.800 -0.498 0.000 2.628 345 G HA2 0.109 4.068 3.960 -0.003 0.000 0.259 345 G HA3 0.109 4.068 3.960 -0.003 0.000 0.259 345 G C -0.103 174.646 174.900 -0.252 0.000 0.091 345 G CA 0.862 45.536 45.100 -0.710 0.000 1.170 345 G HN 1.543 nan 8.290 nan 0.000 0.558 346 N N 2.021 120.686 118.700 -0.059 0.000 2.558 346 N HA 0.335 5.074 4.740 -0.003 0.000 0.242 346 N C 1.223 176.819 175.510 0.142 0.000 0.979 346 N CA -0.301 52.771 53.050 0.038 0.000 0.931 346 N CB 0.656 39.172 38.487 0.048 0.000 1.122 346 N HN 0.286 nan 8.380 nan 0.000 0.508 347 C N 1.440 120.790 119.300 0.083 0.000 2.422 347 C HA -0.042 4.417 4.460 -0.003 0.000 0.279 347 C C 1.518 176.648 174.990 0.234 0.000 1.305 347 C CA 0.530 59.582 59.018 0.057 0.000 1.757 347 C CB -0.607 26.955 27.740 -0.298 0.000 1.962 347 C HN 0.722 nan 8.230 nan 0.000 0.499 348 D N 0.081 120.581 120.400 0.168 0.000 2.392 348 D HA -0.026 4.613 4.640 -0.003 0.000 0.228 348 D C 1.386 177.788 176.300 0.170 0.000 1.003 348 D CA 0.830 54.930 54.000 0.167 0.000 0.917 348 D CB 0.177 41.040 40.800 0.106 0.000 0.890 348 D HN 0.383 nan 8.370 nan 0.000 0.532 349 V N -0.519 119.524 119.914 0.214 0.000 3.400 349 V HA 0.008 4.126 4.120 -0.003 0.000 0.281 349 V C 0.021 176.329 176.094 0.356 0.000 1.617 349 V CA -0.458 61.991 62.300 0.248 0.000 1.044 349 V CB 0.967 32.950 31.823 0.268 0.000 0.858 349 V HN -0.055 nan 8.190 nan 0.000 0.425 350 D N 0.591 121.173 120.400 0.303 0.000 2.339 350 D HA 0.201 4.839 4.640 -0.003 0.000 0.256 350 D C 1.143 177.542 176.300 0.165 0.000 1.214 350 D CA 0.109 54.255 54.000 0.243 0.000 0.877 350 D CB 1.766 42.672 40.800 0.177 0.000 1.111 350 D HN -0.076 nan 8.370 nan 0.000 0.478 351 V N 3.233 123.212 119.914 0.109 0.000 2.688 351 V HA -0.191 3.927 4.120 -0.003 0.000 0.256 351 V C 2.118 177.970 176.094 -0.402 0.000 1.084 351 V CA 1.614 63.849 62.300 -0.109 0.000 1.103 351 V CB -0.328 31.421 31.823 -0.123 0.000 0.688 351 V HN 0.605 nan 8.190 nan 0.000 0.480 352 S N -0.838 114.704 115.700 -0.264 0.000 2.395 352 S HA -0.041 4.427 4.470 -0.003 0.000 0.225 352 S C 1.674 176.250 174.600 -0.040 0.000 1.027 352 S CA 0.955 58.995 58.200 -0.267 0.000 0.965 352 S CB -0.237 62.848 63.200 -0.191 0.000 0.812 352 S HN 0.643 nan 8.310 nan 0.000 0.482 353 F N 2.023 121.895 119.950 -0.129 0.000 2.293 353 F HA 0.163 4.688 4.527 -0.003 0.000 0.297 353 F C 1.889 177.752 175.800 0.105 0.000 1.089 353 F CA 0.949 58.917 58.000 -0.053 0.000 1.377 353 F CB -0.351 38.577 39.000 -0.121 0.000 1.051 353 F HN 0.117 nan 8.300 nan 0.000 0.511 354 M N -1.250 118.371 119.600 0.036 0.000 2.099 354 M HA -0.234 4.244 4.480 -0.003 0.000 0.262 354 M C 2.001 178.532 176.300 0.385 0.000 1.067 354 M CA 1.563 56.935 55.300 0.120 0.000 1.124 354 M CB -0.753 31.976 32.600 0.215 0.000 1.353 354 M HN 0.081 nan 8.290 nan 0.000 0.410 355 Y N 0.739 121.118 120.300 0.132 0.000 2.207 355 Y HA -0.181 4.367 4.550 -0.003 0.000 0.287 355 Y C 2.174 178.359 175.900 0.476 0.000 1.156 355 Y CA 1.099 59.442 58.100 0.404 0.000 1.182 355 Y CB -1.118 37.508 38.460 0.277 0.000 0.979 355 Y HN 0.201 nan 8.280 nan 0.000 0.521 356 L N -0.501 120.917 121.223 0.325 0.000 2.131 356 L HA -0.199 4.139 4.340 -0.003 0.000 0.210 356 L C 2.334 179.236 176.870 0.054 0.000 1.092 356 L CA 1.869 56.809 54.840 0.167 0.000 0.759 356 L CB -0.954 41.119 42.059 0.023 0.000 0.903 356 L HN 0.315 nan 8.230 nan 0.000 0.435 357 T N -3.894 110.591 114.554 -0.114 0.000 3.098 357 T HA -0.093 4.255 4.350 -0.003 0.000 0.266 357 T C 1.290 175.920 174.700 -0.117 0.000 1.145 357 T CA 0.776 62.752 62.100 -0.207 0.000 1.092 357 T CB -0.308 68.329 68.868 -0.384 0.000 0.908 357 T HN 0.163 nan 8.240 nan 0.000 0.526 358 F N -0.424 119.549 119.950 0.038 0.000 2.500 358 F HA 0.435 4.960 4.527 -0.004 0.000 0.285 358 F C 1.131 176.681 175.800 -0.417 0.000 1.088 358 F CA -0.250 57.668 58.000 -0.137 0.000 1.432 358 F CB 0.445 39.241 39.000 -0.340 0.000 1.131 358 F HN 0.145 nan 8.300 nan 0.000 0.582 359 F N -2.013 118.178 119.950 0.400 0.000 2.729 359 F HA 0.214 4.739 4.527 -0.003 0.000 0.315 359 F C 1.347 177.173 175.800 0.044 0.000 1.102 359 F CA -0.150 57.981 58.000 0.218 0.000 1.204 359 F CB 0.052 39.167 39.000 0.192 0.000 1.052 359 F HN -0.177 nan 8.300 nan 0.000 0.551 360 L N 0.701 121.995 121.223 0.119 0.000 1.993 360 L HA 0.087 4.425 4.340 -0.003 0.000 0.206 360 L C 0.767 177.561 176.870 -0.127 0.000 1.074 360 L CA 1.909 56.761 54.840 0.020 0.000 0.746 360 L CB -0.236 41.833 42.059 0.017 0.000 0.896 360 L HN 0.212 nan 8.230 nan 0.000 0.435 361 E N 0.947 120.967 120.200 -0.299 0.000 2.379 361 E HA -0.197 4.151 4.350 -0.003 0.000 0.206 361 E C -0.965 175.496 176.600 -0.233 0.000 1.297 361 E CA 0.653 56.785 56.400 -0.446 0.000 0.676 361 E CB -1.286 28.107 29.700 -0.513 0.000 1.164 361 E HN 0.545 nan 8.360 nan 0.000 0.402 362 D N 1.145 121.443 120.400 -0.170 0.000 2.369 362 D HA 0.023 4.661 4.640 -0.003 0.000 0.185 362 D C 0.089 176.349 176.300 -0.066 0.000 1.253 362 D CA -0.322 53.621 54.000 -0.095 0.000 1.107 362 D CB 0.347 41.112 40.800 -0.058 0.000 1.588 362 D HN 0.033 nan 8.370 nan 0.000 0.561 363 D N 0.914 121.276 120.400 -0.064 0.000 2.149 363 D HA -0.130 4.508 4.640 -0.003 0.000 0.198 363 D C 1.350 177.651 176.300 0.001 0.000 0.990 363 D CA 1.004 54.985 54.000 -0.032 0.000 0.839 363 D CB 0.397 41.179 40.800 -0.030 0.000 0.948 363 D HN 0.456 nan 8.370 nan 0.000 0.460 364 D N -0.014 120.385 120.400 -0.001 0.000 2.162 364 D HA -0.092 4.546 4.640 -0.003 0.000 0.203 364 D C 1.880 178.195 176.300 0.026 0.000 0.967 364 D CA 0.577 54.585 54.000 0.013 0.000 0.840 364 D CB 0.022 40.825 40.800 0.005 0.000 0.972 364 D HN 0.226 nan 8.370 nan 0.000 0.482 365 K N 0.708 121.120 120.400 0.020 0.000 2.025 365 K HA -0.130 4.188 4.320 -0.003 0.000 0.207 365 K C 2.223 178.864 176.600 0.068 0.000 1.049 365 K CA 0.545 56.852 56.287 0.034 0.000 0.933 365 K CB -0.142 32.371 32.500 0.022 0.000 0.714 365 K HN -0.047 nan 8.250 nan 0.000 0.438 366 L N 1.833 123.100 121.223 0.074 0.000 2.079 366 L HA -0.186 4.152 4.340 -0.003 0.000 0.210 366 L C 2.154 179.151 176.870 0.211 0.000 1.081 366 L CA 2.028 56.955 54.840 0.145 0.000 0.752 366 L CB -0.481 41.624 42.059 0.077 0.000 0.896 366 L HN 0.273 nan 8.230 nan 0.000 0.433 367 E N -0.961 119.316 120.200 0.128 0.000 2.208 367 E HA -0.243 4.105 4.350 -0.003 0.000 0.193 367 E C 2.110 178.757 176.600 0.078 0.000 0.988 367 E CA 1.159 57.626 56.400 0.111 0.000 0.828 367 E CB -0.350 29.391 29.700 0.068 0.000 0.763 367 E HN 0.624 nan 8.360 nan 0.000 0.478 368 Q N 0.310 120.151 119.800 0.068 0.000 2.187 368 Q HA -0.034 4.304 4.340 -0.003 0.000 0.199 368 Q C 2.064 178.094 176.000 0.050 0.000 0.957 368 Q CA 1.028 56.859 55.803 0.047 0.000 0.857 368 Q CB -0.041 28.720 28.738 0.038 0.000 0.929 368 Q HN 0.474 nan 8.270 nan 0.000 0.453 369 I N 0.521 121.140 120.570 0.083 0.000 2.676 369 I HA -0.176 3.992 4.170 -0.003 0.000 0.259 369 I C 2.700 178.807 176.117 -0.016 0.000 1.194 369 I CA 0.595 61.943 61.300 0.079 0.000 1.473 369 I CB -0.259 37.834 38.000 0.155 0.000 1.096 369 I HN 0.164 nan 8.210 nan 0.000 0.443 370 R N 1.603 122.081 120.500 -0.038 0.000 2.052 370 R HA -0.117 4.221 4.340 -0.003 0.000 0.226 370 R C 2.270 178.488 176.300 -0.138 0.000 1.145 370 R CA 1.240 57.179 56.100 -0.268 0.000 0.952 370 R CB -0.020 30.221 30.300 -0.100 0.000 0.847 370 R HN 0.150 nan 8.270 nan 0.000 0.431 371 K N 0.263 120.635 120.400 -0.047 0.000 2.032 371 K HA -0.172 4.147 4.320 -0.003 0.000 0.209 371 K C 1.747 178.333 176.600 -0.023 0.000 1.048 371 K CA 2.043 58.313 56.287 -0.030 0.000 0.927 371 K CB -0.182 32.313 32.500 -0.008 0.000 0.712 371 K HN 0.228 nan 8.250 nan 0.000 0.441 372 D N -0.271 120.129 120.400 -0.000 0.000 2.097 372 D HA -0.179 4.459 4.640 -0.003 0.000 0.195 372 D C 1.681 178.004 176.300 0.039 0.000 0.989 372 D CA 1.077 55.088 54.000 0.018 0.000 0.827 372 D CB -0.246 40.577 40.800 0.038 0.000 0.966 372 D HN 0.172 nan 8.370 nan 0.000 0.456 373 Y N 1.068 121.294 120.300 -0.122 0.000 2.293 373 Y HA -0.153 4.396 4.550 -0.003 0.000 0.291 373 Y C 2.236 178.055 175.900 -0.136 0.000 1.137 373 Y CA 1.283 59.301 58.100 -0.136 0.000 1.202 373 Y CB -0.307 38.032 38.460 -0.203 0.000 0.990 373 Y HN -0.077 nan 8.280 nan 0.000 0.537 374 T N -0.929 113.585 114.554 -0.067 0.000 2.732 374 T HA -0.185 4.163 4.350 -0.003 0.000 0.261 374 T C 2.171 176.795 174.700 -0.126 0.000 1.040 374 T CA 1.849 63.877 62.100 -0.119 0.000 1.145 374 T CB -0.708 68.111 68.868 -0.081 0.000 0.866 374 T HN 0.520 nan 8.240 nan 0.000 0.427 375 S N 0.647 116.295 115.700 -0.086 0.000 2.419 375 S HA 0.114 4.582 4.470 -0.003 0.000 0.233 375 S C 1.992 176.537 174.600 -0.091 0.000 1.016 375 S CA 1.441 59.598 58.200 -0.073 0.000 0.974 375 S CB -0.558 62.615 63.200 -0.046 0.000 0.786 375 S HN 0.848 nan 8.310 nan 0.000 0.492 376 G N 0.194 108.920 108.800 -0.122 0.000 2.253 376 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.209 376 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.209 376 G C 1.056 175.905 174.900 -0.085 0.000 0.997 376 G CA 0.349 45.369 45.100 -0.133 0.000 0.640 376 G HN 1.191 nan 8.290 nan 0.000 0.496 377 A N 0.096 122.886 122.820 -0.050 0.000 1.933 377 A HA 0.251 4.569 4.320 -0.003 0.000 0.218 377 A C 2.258 179.844 177.584 0.004 0.000 1.175 377 A CA 2.487 54.512 52.037 -0.020 0.000 0.628 377 A CB -0.351 18.643 19.000 -0.009 0.000 0.814 377 A HN 0.974 nan 8.150 nan 0.000 0.444 378 M N -2.187 117.433 119.600 0.033 0.000 2.123 378 M HA 0.160 4.638 4.480 -0.003 0.000 0.263 378 M C 0.447 176.809 176.300 0.104 0.000 1.069 378 M CA 1.258 56.616 55.300 0.097 0.000 1.133 378 M CB 0.099 32.816 32.600 0.195 0.000 1.356 378 M HN 0.435 nan 8.290 nan 0.000 0.415 379 L N 1.716 122.981 121.223 0.071 0.000 3.386 379 L HA -0.247 4.091 4.340 -0.003 0.000 0.686 379 L C 0.529 177.479 176.870 0.134 0.000 1.220 379 L CA 0.676 55.541 54.840 0.042 0.000 1.165 379 L CB -1.692 40.372 42.059 0.009 0.000 1.730 379 L HN 0.717 nan 8.230 nan 0.000 0.889 380 T N 0.690 115.432 114.554 0.314 0.000 9.500 380 T HA -0.424 3.924 4.350 -0.003 0.000 0.346 380 T C 1.441 176.210 174.700 0.115 0.000 1.458 380 T CA 3.217 65.500 62.100 0.305 0.000 2.141 380 T CB -1.208 67.757 68.868 0.162 0.000 2.548 380 T HN 1.086 nan 8.240 nan 0.000 0.963 381 G N 0.642 109.479 108.800 0.062 0.000 2.470 381 G HA2 -0.145 3.813 3.960 -0.003 0.000 0.220 381 G HA3 -0.145 3.813 3.960 -0.003 0.000 0.220 381 G C 1.317 176.233 174.900 0.027 0.000 1.121 381 G CA 1.190 46.306 45.100 0.027 0.000 0.766 381 G HN 0.702 nan 8.290 nan 0.000 0.553 382 E N -0.470 119.757 120.200 0.045 0.000 2.122 382 E HA 0.017 4.365 4.350 -0.003 0.000 0.190 382 E C 2.354 178.970 176.600 0.028 0.000 0.977 382 E CA 0.266 56.689 56.400 0.039 0.000 0.820 382 E CB -0.088 29.643 29.700 0.051 0.000 0.770 382 E HN 0.368 nan 8.360 nan 0.000 0.462 383 L N 1.966 123.200 121.223 0.019 0.000 2.017 383 L HA -0.192 4.146 4.340 -0.003 0.000 0.208 383 L C 2.070 178.913 176.870 -0.046 0.000 1.073 383 L CA 1.823 56.626 54.840 -0.061 0.000 0.745 383 L CB -0.090 41.802 42.059 -0.278 0.000 0.894 383 L HN -0.094 nan 8.230 nan 0.000 0.432 384 K N -0.519 119.858 120.400 -0.040 0.000 2.097 384 K HA -0.226 4.092 4.320 -0.003 0.000 0.206 384 K C 2.208 178.807 176.600 -0.002 0.000 1.049 384 K CA 1.458 57.727 56.287 -0.031 0.000 0.933 384 K CB -0.234 32.246 32.500 -0.033 0.000 0.717 384 K HN 0.301 nan 8.250 nan 0.000 0.442 385 K N 1.055 121.459 120.400 0.006 0.000 2.063 385 K HA -0.180 4.138 4.320 -0.003 0.000 0.208 385 K C 2.121 178.735 176.600 0.023 0.000 1.048 385 K CA 1.346 57.641 56.287 0.014 0.000 0.928 385 K CB -0.088 32.421 32.500 0.015 0.000 0.713 385 K HN 0.129 nan 8.250 nan 0.000 0.442 386 A N 1.354 124.190 122.820 0.027 0.000 1.845 386 A HA -0.169 4.149 4.320 -0.003 0.000 0.215 386 A C 2.049 179.666 177.584 0.055 0.000 1.195 386 A CA 1.403 53.464 52.037 0.039 0.000 0.616 386 A CB -0.758 18.268 19.000 0.044 0.000 0.832 386 A HN 0.380 nan 8.150 nan 0.000 0.443 387 L N 0.114 121.373 121.223 0.061 0.000 2.081 387 L HA -0.141 4.197 4.340 -0.003 0.000 0.212 387 L C 2.091 179.013 176.870 0.087 0.000 1.080 387 L CA 1.776 56.674 54.840 0.098 0.000 0.754 387 L CB -0.431 41.685 42.059 0.095 0.000 0.893 387 L HN 0.456 nan 8.230 nan 0.000 0.433 388 I N -0.907 119.697 120.570 0.055 0.000 2.676 388 I HA -0.198 3.970 4.170 -0.003 0.000 0.259 388 I C 2.030 178.170 176.117 0.039 0.000 1.194 388 I CA 0.828 62.155 61.300 0.045 0.000 1.473 388 I CB -0.350 37.667 38.000 0.029 0.000 1.096 388 I HN 0.344 nan 8.210 nan 0.000 0.443 389 E N 0.315 120.539 120.200 0.040 0.000 2.371 389 E HA -0.106 4.242 4.350 -0.003 0.000 0.194 389 E C 2.173 178.795 176.600 0.038 0.000 1.012 389 E CA 1.074 57.494 56.400 0.034 0.000 0.860 389 E CB 0.267 29.986 29.700 0.032 0.000 0.811 389 E HN 0.537 nan 8.360 nan 0.000 0.502 390 V N -1.889 118.057 119.914 0.053 0.000 2.581 390 V HA -0.015 4.103 4.120 -0.003 0.000 0.240 390 V C 2.046 178.152 176.094 0.019 0.000 1.054 390 V CA 0.467 62.803 62.300 0.059 0.000 1.076 390 V CB -0.521 31.370 31.823 0.114 0.000 0.748 390 V HN 0.108 nan 8.190 nan 0.000 0.474 391 L N -0.120 121.109 121.223 0.011 0.000 2.056 391 L HA -0.136 4.203 4.340 -0.003 0.000 0.207 391 L C 2.942 179.786 176.870 -0.043 0.000 1.078 391 L CA 2.127 56.931 54.840 -0.061 0.000 0.749 391 L CB -0.748 41.306 42.059 -0.010 0.000 0.901 391 L HN 0.386 nan 8.230 nan 0.000 0.433 392 Q N -0.078 119.720 119.800 -0.003 0.000 2.030 392 Q HA -0.184 4.154 4.340 -0.003 0.000 0.204 392 Q C -0.453 175.548 176.000 0.001 0.000 0.986 392 Q CA 2.378 58.183 55.803 0.004 0.000 0.843 392 Q CB -0.657 28.089 28.738 0.015 0.000 0.904 392 Q HN 0.394 nan 8.270 nan 0.000 0.420 393 P HA -0.153 nan 4.420 nan 0.000 0.218 393 P C 1.381 178.686 177.300 0.008 0.000 1.152 393 P CA 0.879 63.985 63.100 0.010 0.000 0.826 393 P CB -0.036 31.672 31.700 0.015 0.000 0.790 394 L N 0.116 121.332 121.223 -0.013 0.000 1.990 394 L HA -0.160 4.178 4.340 -0.003 0.000 0.213 394 L C 2.524 179.388 176.870 -0.009 0.000 1.072 394 L CA 1.935 56.759 54.840 -0.026 0.000 0.755 394 L CB -1.251 40.727 42.059 -0.135 0.000 0.889 394 L HN -0.197 nan 8.230 nan 0.000 0.432 395 I N -0.821 119.724 120.570 -0.041 0.000 2.439 395 I HA -0.190 3.978 4.170 -0.003 0.000 0.251 395 I C 2.482 178.629 176.117 0.049 0.000 1.139 395 I CA 0.905 62.196 61.300 -0.014 0.000 1.438 395 I CB -0.488 37.483 38.000 -0.049 0.000 1.085 395 I HN 0.360 nan 8.210 nan 0.000 0.427 396 A N 0.459 123.299 122.820 0.034 0.000 1.929 396 A HA -0.173 4.145 4.320 -0.003 0.000 0.216 396 A C 2.185 179.796 177.584 0.045 0.000 1.176 396 A CA 1.385 53.445 52.037 0.038 0.000 0.628 396 A CB -0.422 18.593 19.000 0.024 0.000 0.816 396 A HN 0.399 nan 8.150 nan 0.000 0.444 397 E N -1.346 118.881 120.200 0.046 0.000 2.152 397 E HA -0.172 4.176 4.350 -0.003 0.000 0.192 397 E C 1.994 178.612 176.600 0.031 0.000 0.983 397 E CA 0.814 57.233 56.400 0.032 0.000 0.818 397 E CB -0.263 29.454 29.700 0.028 0.000 0.758 397 E HN 0.747 nan 8.360 nan 0.000 0.467 398 H N 1.472 120.534 119.070 -0.013 0.000 2.321 398 H HA -0.100 4.454 4.556 -0.003 0.000 0.300 398 H C 1.909 177.227 175.328 -0.017 0.000 1.087 398 H CA 1.742 57.780 56.048 -0.017 0.000 1.319 398 H CB 0.287 30.035 29.762 -0.023 0.000 1.379 398 H HN 0.211 nan 8.280 nan 0.000 0.501 399 Q N -0.079 119.814 119.800 0.154 0.000 2.124 399 Q HA -0.095 4.244 4.340 -0.003 0.000 0.202 399 Q C 2.538 178.549 176.000 0.018 0.000 0.977 399 Q CA 1.244 57.104 55.803 0.095 0.000 0.850 399 Q CB -0.067 28.719 28.738 0.079 0.000 0.901 399 Q HN 0.485 nan 8.270 nan 0.000 0.429 400 A N 1.432 124.256 122.820 0.006 0.000 1.858 400 A HA -0.212 4.107 4.320 -0.003 0.000 0.216 400 A C 2.017 179.581 177.584 -0.034 0.000 1.190 400 A CA 1.469 53.501 52.037 -0.009 0.000 0.617 400 A CB -0.424 18.574 19.000 -0.003 0.000 0.827 400 A HN 0.221 nan 8.150 nan 0.000 0.443 401 R N -1.082 119.378 120.500 -0.068 0.000 2.096 401 R HA -0.076 4.262 4.340 -0.003 0.000 0.235 401 R C 2.490 178.725 176.300 -0.108 0.000 1.127 401 R CA 1.341 57.385 56.100 -0.092 0.000 0.968 401 R CB -0.308 29.911 30.300 -0.135 0.000 0.861 401 R HN 0.547 nan 8.270 nan 0.000 0.440 402 R N 1.532 121.952 120.500 -0.134 0.000 2.081 402 R HA -0.117 4.222 4.340 -0.003 0.000 0.235 402 R C 1.725 177.994 176.300 -0.052 0.000 1.131 402 R CA 1.493 57.529 56.100 -0.107 0.000 0.960 402 R CB 0.033 30.294 30.300 -0.065 0.000 0.856 402 R HN 0.080 nan 8.270 nan 0.000 0.436 403 K N 0.001 120.383 120.400 -0.030 0.000 2.360 403 K HA -0.116 4.202 4.320 -0.003 0.000 0.201 403 K C 1.301 177.893 176.600 -0.013 0.000 1.046 403 K CA 0.893 57.172 56.287 -0.014 0.000 0.945 403 K CB 0.164 32.661 32.500 -0.005 0.000 0.750 403 K HN 0.215 nan 8.250 nan 0.000 0.464 404 E N 0.228 120.416 120.200 -0.021 0.000 2.442 404 E HA -0.007 4.342 4.350 -0.003 0.000 0.195 404 E C 0.110 176.708 176.600 -0.004 0.000 1.030 404 E CA 0.217 56.611 56.400 -0.010 0.000 0.869 404 E CB 0.276 29.969 29.700 -0.011 0.000 0.857 404 E HN -0.056 nan 8.360 nan 0.000 0.505 405 V N 2.875 122.778 119.914 -0.019 0.000 2.364 405 V HA 0.019 4.138 4.120 -0.003 0.000 0.252 405 V C 0.770 176.865 176.094 0.002 0.000 1.075 405 V CA 0.089 62.381 62.300 -0.013 0.000 1.033 405 V CB 0.090 31.879 31.823 -0.056 0.000 1.116 405 V HN 0.048 nan 8.190 nan 0.000 0.488 406 T N 2.509 117.076 114.554 0.022 0.000 2.828 406 T HA 0.054 4.402 4.350 -0.003 0.000 0.290 406 T C 1.209 175.927 174.700 0.031 0.000 1.019 406 T CA -0.448 61.667 62.100 0.025 0.000 1.031 406 T CB 0.741 69.628 68.868 0.032 0.000 1.001 406 T HN 0.713 nan 8.240 nan 0.000 0.531 407 D N 1.592 122.009 120.400 0.029 0.000 2.123 407 D HA -0.100 4.538 4.640 -0.003 0.000 0.196 407 D C 1.913 178.244 176.300 0.053 0.000 0.992 407 D CA 1.502 55.522 54.000 0.034 0.000 0.833 407 D CB 0.058 40.878 40.800 0.033 0.000 0.954 407 D HN 0.729 nan 8.370 nan 0.000 0.455 408 E N 0.180 120.413 120.200 0.055 0.000 2.153 408 E HA -0.106 4.243 4.350 -0.003 0.000 0.194 408 E C 2.315 178.969 176.600 0.090 0.000 0.988 408 E CA 0.344 56.783 56.400 0.064 0.000 0.811 408 E CB 0.057 29.787 29.700 0.051 0.000 0.746 408 E HN 0.334 nan 8.360 nan 0.000 0.466 409 I N 0.359 120.991 120.570 0.104 0.000 2.286 409 I HA -0.223 3.945 4.170 -0.003 0.000 0.245 409 I C 2.311 178.571 176.117 0.239 0.000 1.104 409 I CA 0.583 61.989 61.300 0.177 0.000 1.397 409 I CB -0.055 38.048 38.000 0.172 0.000 1.072 409 I HN -0.018 nan 8.210 nan 0.000 0.417 410 V N 1.052 121.045 119.914 0.132 0.000 2.287 410 V HA -0.360 3.758 4.120 -0.003 0.000 0.248 410 V C 2.507 178.690 176.094 0.148 0.000 1.053 410 V CA 2.045 64.401 62.300 0.093 0.000 1.027 410 V CB -0.624 31.206 31.823 0.011 0.000 0.646 410 V HN 0.386 nan 8.190 nan 0.000 0.447 411 K N -0.058 120.420 120.400 0.130 0.000 1.991 411 K HA -0.281 4.037 4.320 -0.003 0.000 0.212 411 K C 2.250 178.945 176.600 0.159 0.000 1.049 411 K CA 2.244 58.612 56.287 0.136 0.000 0.932 411 K CB -0.255 32.310 32.500 0.108 0.000 0.717 411 K HN 0.584 nan 8.250 nan 0.000 0.441 412 E N -0.295 119.992 120.200 0.145 0.000 2.049 412 E HA -0.241 4.107 4.350 -0.003 0.000 0.198 412 E C 1.858 178.536 176.600 0.129 0.000 1.007 412 E CA 1.817 58.278 56.400 0.102 0.000 0.809 412 E CB -0.275 29.449 29.700 0.040 0.000 0.749 412 E HN 0.321 nan 8.360 nan 0.000 0.450 413 F N 0.211 120.201 119.950 0.067 0.000 2.154 413 F HA -0.186 4.339 4.527 -0.003 0.000 0.301 413 F C 2.273 178.137 175.800 0.108 0.000 1.087 413 F CA 1.438 59.481 58.000 0.072 0.000 1.274 413 F CB -0.035 38.979 39.000 0.024 0.000 1.009 413 F HN 0.136 nan 8.300 nan 0.000 0.485 414 M N -1.078 118.699 119.600 0.294 0.000 2.561 414 M HA 0.033 4.511 4.480 -0.003 0.000 0.238 414 M C 0.223 176.721 176.300 0.330 0.000 1.131 414 M CA 0.346 55.774 55.300 0.212 0.000 1.046 414 M CB -0.135 32.552 32.600 0.145 0.000 1.532 414 M HN -0.218 nan 8.290 nan 0.000 0.497 415 T N 2.459 117.203 114.554 0.316 0.000 2.856 415 T HA 0.277 4.625 4.350 -0.003 0.000 0.292 415 T C -2.415 172.462 174.700 0.294 0.000 0.980 415 T CA -1.127 61.139 62.100 0.275 0.000 1.091 415 T CB 0.971 69.924 68.868 0.143 0.000 0.936 415 T HN -0.047 nan 8.240 nan 0.000 0.503 416 P HA 0.335 nan 4.420 nan 0.000 0.271 416 P C -0.247 176.912 177.300 -0.235 0.000 1.220 416 P CA -0.178 62.775 63.100 -0.245 0.000 0.768 416 P CB 0.664 32.336 31.700 -0.046 0.000 0.848 417 R N 1.806 122.067 120.500 -0.399 0.000 2.846 417 R HA 0.388 4.727 4.340 -0.003 0.000 0.263 417 R C 0.817 176.930 176.300 -0.312 0.000 1.080 417 R CA -0.920 55.025 56.100 -0.257 0.000 0.961 417 R CB 1.001 31.189 30.300 -0.186 0.000 1.231 417 R HN 0.191 nan 8.270 nan 0.000 0.465 418 K N 0.455 120.718 120.400 -0.228 0.000 2.186 418 K HA 0.103 4.422 4.320 -0.003 0.000 0.202 418 K C 0.361 176.797 176.600 -0.273 0.000 1.052 418 K CA 1.042 57.188 56.287 -0.234 0.000 0.965 418 K CB 0.111 32.527 32.500 -0.139 0.000 0.746 418 K HN 0.510 nan 8.250 nan 0.000 0.457 419 L N -2.417 118.671 121.223 -0.224 0.000 6.995 419 L HA -0.311 4.027 4.340 -0.003 0.000 0.053 419 L C -0.181 176.612 176.870 -0.130 0.000 2.228 419 L CA 0.876 55.594 54.840 -0.204 0.000 1.404 419 L CB -1.320 40.575 42.059 -0.274 0.000 2.978 419 L HN 0.076 nan 8.230 nan 0.000 1.152 420 S N -0.826 114.811 115.700 -0.104 0.000 2.865 420 S HA 0.350 4.818 4.470 -0.003 0.000 0.240 420 S C -0.128 174.525 174.600 0.088 0.000 0.795 420 S CA 0.091 58.283 58.200 -0.012 0.000 1.073 420 S CB 0.465 63.651 63.200 -0.024 0.000 1.393 420 S HN 0.567 nan 8.310 nan 0.000 0.491 421 F N 2.473 122.341 119.950 -0.138 0.000 3.059 421 F HA -0.314 4.211 4.527 -0.003 0.000 0.290 421 F C 0.598 176.347 175.800 -0.084 0.000 0.786 421 F CA 1.043 58.975 58.000 -0.113 0.000 1.060 421 F CB -1.106 37.851 39.000 -0.072 0.000 1.327 421 F HN 0.387 nan 8.300 nan 0.000 0.409 422 D N 0.000 120.417 120.400 0.028 0.000 6.856 422 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 422 D CA 0.000 54.004 54.000 0.007 0.000 0.868 422 D CB 0.000 40.768 40.800 -0.053 0.000 0.688 422 D HN 0.000 nan 8.370 nan 0.000 0.683