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 1ct8_1_D DATA FIRST_RESID 1 DATA SEQUENCE QVKLLESGAV LVKPGASVKL ScKTSGFTFS SSYINWLKQK PGQSLEWIAW DATA SEQUENCE IAGSGGTVYN QHFTDKARLT VDTSSSTAYM QLTTEDSAIY YcARYRYDEF DATA SEQUENCE AYWGQGTLVT VSAAKTTPPS VYPLAPGSAA QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRDC 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.009 176.000 0.016 0.000 1.003 1 Q CA 0.000 55.825 55.803 0.037 0.000 1.022 1 Q CB 0.000 28.763 28.738 0.042 0.000 1.108 2 V N 3.174 123.130 119.914 0.069 0.000 2.383 2 V HA 0.728 4.847 4.120 -0.001 0.000 0.275 2 V C -0.189 175.926 176.094 0.036 0.000 1.036 2 V CA -0.419 61.874 62.300 -0.012 0.000 0.889 2 V CB 1.165 32.997 31.823 0.015 0.000 0.985 2 V HN 0.714 nan 8.190 nan 0.000 0.459 3 K N 4.869 125.216 120.400 -0.089 0.000 2.502 3 K HA 0.665 4.984 4.320 -0.001 0.000 0.257 3 K C -1.914 174.669 176.600 -0.028 0.000 0.938 3 K CA -0.847 55.444 56.287 0.006 0.000 0.819 3 K CB 2.365 34.861 32.500 -0.005 0.000 1.333 3 K HN 0.615 nan 8.250 nan 0.000 0.434 4 L N 4.872 126.146 121.223 0.086 0.000 2.318 4 L HA 0.400 4.740 4.340 -0.001 0.000 0.277 4 L C -0.998 175.904 176.870 0.053 0.000 1.008 4 L CA -1.093 53.789 54.840 0.071 0.000 0.846 4 L CB 1.285 43.428 42.059 0.140 0.000 1.220 4 L HN 0.512 nan 8.230 nan 0.000 0.423 5 L N 4.152 125.379 121.223 0.006 0.000 2.262 5 L HA 0.374 4.714 4.340 -0.001 0.000 0.288 5 L C 0.205 177.093 176.870 0.030 0.000 1.035 5 L CA 0.121 54.972 54.840 0.019 0.000 0.820 5 L CB 1.049 43.105 42.059 -0.006 0.000 1.204 5 L HN 0.483 nan 8.230 nan 0.000 0.424 6 E N 1.800 122.037 120.200 0.062 0.000 2.314 6 E HA 0.397 4.746 4.350 -0.001 0.000 0.262 6 E C -0.108 176.544 176.600 0.086 0.000 1.093 6 E CA -0.560 55.896 56.400 0.092 0.000 0.908 6 E CB 0.937 30.710 29.700 0.122 0.000 1.091 6 E HN 0.709 nan 8.360 nan 0.000 0.425 7 S N 0.058 115.827 115.700 0.114 0.000 2.600 7 S HA 0.305 4.775 4.470 -0.001 0.000 0.265 7 S C 0.609 175.248 174.600 0.065 0.000 1.325 7 S CA -0.678 57.574 58.200 0.087 0.000 1.002 7 S CB 0.937 64.199 63.200 0.103 0.000 0.921 7 S HN 0.601 nan 8.310 nan 0.000 0.554 8 G N -0.138 108.686 108.800 0.039 0.000 2.636 8 G HA2 0.491 4.451 3.960 -0.001 0.000 0.246 8 G HA3 0.491 4.451 3.960 -0.001 0.000 0.246 8 G C 0.241 175.151 174.900 0.016 0.000 1.216 8 G CA -0.470 44.641 45.100 0.019 0.000 0.854 8 G HN 1.230 nan 8.290 nan 0.000 0.572 9 A N -0.813 122.007 122.820 0.000 0.000 2.531 9 A HA 0.480 4.799 4.320 -0.001 0.000 0.236 9 A C 0.478 178.052 177.584 -0.017 0.000 1.062 9 A CA 0.516 52.550 52.037 -0.005 0.000 0.760 9 A CB 0.051 19.034 19.000 -0.027 0.000 0.995 9 A HN 1.982 nan 8.150 nan 0.000 0.501 10 V N 0.551 120.461 119.914 -0.007 0.000 2.925 10 V HA 0.786 4.906 4.120 -0.001 0.000 0.311 10 V C -0.777 175.310 176.094 -0.011 0.000 1.104 10 V CA -1.035 61.256 62.300 -0.014 0.000 0.954 10 V CB 1.501 33.320 31.823 -0.007 0.000 1.022 10 V HN 1.088 nan 8.190 nan 0.000 0.427 11 L N 5.261 126.476 121.223 -0.014 0.000 2.322 11 L HA 0.936 5.276 4.340 -0.001 0.000 0.281 11 L C -0.409 176.481 176.870 0.033 0.000 1.014 11 L CA -0.199 54.646 54.840 0.009 0.000 0.815 11 L CB 1.603 43.661 42.059 -0.001 0.000 1.247 11 L HN 1.013 nan 8.230 nan 0.000 0.421 12 V N 1.437 121.383 119.914 0.052 0.000 3.049 12 V HA 0.631 4.750 4.120 -0.001 0.000 0.309 12 V C -0.431 175.700 176.094 0.062 0.000 1.148 12 V CA -1.134 61.192 62.300 0.043 0.000 0.990 12 V CB 1.641 33.474 31.823 0.018 0.000 1.039 12 V HN 0.734 nan 8.190 nan 0.000 0.430 13 K N 1.806 122.235 120.400 0.050 0.000 2.126 13 K HA 0.487 4.807 4.320 -0.001 0.000 0.257 13 K C -2.623 174.002 176.600 0.041 0.000 1.007 13 K CA -1.559 54.759 56.287 0.051 0.000 0.928 13 K CB 0.737 33.261 32.500 0.039 0.000 1.013 13 K HN 0.483 nan 8.250 nan 0.000 0.473 14 P HA -0.024 nan 4.420 nan 0.000 0.268 14 P C 0.428 177.741 177.300 0.022 0.000 1.204 14 P CA 0.767 63.888 63.100 0.035 0.000 0.768 14 P CB 0.594 32.315 31.700 0.034 0.000 0.842 15 G N 1.257 110.068 108.800 0.017 0.000 2.199 15 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.254 15 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.254 15 G C 0.509 175.411 174.900 0.002 0.000 0.982 15 G CA 0.154 45.259 45.100 0.008 0.000 0.632 15 G HN 0.832 nan 8.290 nan 0.000 0.529 16 A N -0.413 122.409 122.820 0.004 0.000 2.336 16 A HA 0.974 5.294 4.320 -0.001 0.000 0.291 16 A C 0.719 178.294 177.584 -0.015 0.000 1.266 16 A CA 0.853 52.887 52.037 -0.005 0.000 0.891 16 A CB 0.925 19.926 19.000 0.000 0.000 1.366 16 A HN 2.069 nan 8.150 nan 0.000 0.507 17 S N -2.146 113.537 115.700 -0.028 0.000 2.579 17 S HA 0.715 5.184 4.470 -0.001 0.000 0.272 17 S C -0.835 173.730 174.600 -0.059 0.000 1.141 17 S CA -0.148 58.023 58.200 -0.047 0.000 0.843 17 S CB 1.013 64.182 63.200 -0.052 0.000 1.122 17 S HN 1.584 nan 8.310 nan 0.000 0.468 18 V N -0.656 119.204 119.914 -0.089 0.000 3.126 18 V HA 0.758 4.878 4.120 -0.001 0.000 0.314 18 V C -0.669 175.353 176.094 -0.120 0.000 1.138 18 V CA -1.025 61.219 62.300 -0.094 0.000 1.034 18 V CB 1.814 33.572 31.823 -0.109 0.000 1.075 18 V HN 1.113 nan 8.190 nan 0.000 0.442 19 K N 1.676 122.017 120.400 -0.098 0.000 2.579 19 K HA 0.642 4.961 4.320 -0.001 0.000 0.250 19 K C -1.663 174.913 176.600 -0.040 0.000 0.952 19 K CA -0.566 55.665 56.287 -0.094 0.000 0.857 19 K CB 1.408 33.856 32.500 -0.087 0.000 1.123 19 K HN 0.743 nan 8.250 nan 0.000 0.433 20 L N 2.783 123.950 121.223 -0.094 0.000 2.325 20 L HA 0.415 4.754 4.340 -0.001 0.000 0.279 20 L C 0.311 177.293 176.870 0.187 0.000 1.054 20 L CA -0.669 54.171 54.840 -0.001 0.000 0.804 20 L CB 1.701 43.692 42.059 -0.113 0.000 1.200 20 L HN 0.688 nan 8.230 nan 0.000 0.436 21 S N 1.068 116.938 115.700 0.282 0.000 2.568 21 S HA 0.589 5.059 4.470 -0.001 0.000 0.302 21 S C -0.790 173.958 174.600 0.247 0.000 1.082 21 S CA -0.738 57.601 58.200 0.233 0.000 1.009 21 S CB 1.978 65.297 63.200 0.198 0.000 1.069 21 S HN 0.738 nan 8.310 nan 0.000 0.500 22 c N 3.263 121.919 118.600 0.092 0.000 2.949 22 c HA 0.609 5.178 4.570 -0.001 0.000 0.306 22 c C -0.841 173.204 174.090 -0.076 0.000 1.045 22 c CA -0.610 55.735 56.329 0.027 0.000 1.414 22 c CB -0.817 41.661 42.510 -0.053 0.000 1.854 22 c HN 0.994 nan 8.230 nan 0.000 0.487 23 K N 3.105 123.452 120.400 -0.089 0.000 2.322 23 K HA 0.534 4.854 4.320 -0.001 0.000 0.283 23 K C 0.694 177.200 176.600 -0.157 0.000 1.042 23 K CA 0.476 56.674 56.287 -0.148 0.000 0.958 23 K CB 0.983 33.414 32.500 -0.116 0.000 0.984 23 K HN 0.814 nan 8.250 nan 0.000 0.473 24 T N -0.838 113.566 114.554 -0.249 0.000 2.932 24 T HA 0.837 5.186 4.350 -0.001 0.000 0.289 24 T C -0.491 173.904 174.700 -0.510 0.000 1.039 24 T CA -0.829 61.064 62.100 -0.345 0.000 1.024 24 T CB 1.456 70.170 68.868 -0.257 0.000 1.090 24 T HN 0.485 nan 8.240 nan 0.000 0.496 25 S N -0.684 114.601 115.700 -0.691 0.000 2.587 25 S HA 0.703 5.173 4.470 -0.001 0.000 0.269 25 S C 0.713 174.920 174.600 -0.655 0.000 1.154 25 S CA -0.284 57.573 58.200 -0.571 0.000 0.824 25 S CB 0.890 63.902 63.200 -0.313 0.000 1.118 25 S HN 2.385 nan 8.310 nan 0.000 0.462 26 G N 0.103 108.656 108.800 -0.412 0.000 2.179 26 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.260 26 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.260 26 G C -0.147 174.652 174.900 -0.168 0.000 0.977 26 G CA 0.693 45.642 45.100 -0.250 0.000 0.641 26 G HN 1.950 nan 8.290 nan 0.000 0.533 27 F N -2.079 117.767 119.950 -0.173 0.000 2.686 27 F HA 0.728 5.255 4.527 -0.001 0.000 0.311 27 F C 0.013 175.773 175.800 -0.067 0.000 1.128 27 F CA -0.996 56.909 58.000 -0.158 0.000 0.946 27 F CB 0.637 39.452 39.000 -0.309 0.000 1.336 27 F HN -0.009 nan 8.300 nan 0.000 0.457 28 T N 2.896 117.631 114.554 0.301 0.000 2.784 28 T HA 0.041 4.390 4.350 -0.001 0.000 0.291 28 T C 0.429 175.327 174.700 0.331 0.000 0.942 28 T CA 0.126 62.354 62.100 0.212 0.000 1.161 28 T CB 0.125 69.059 68.868 0.109 0.000 0.885 28 T HN 0.590 nan 8.240 nan 0.000 0.534 29 F N 3.451 123.470 119.950 0.115 0.000 2.113 29 F HA -0.096 4.431 4.527 -0.001 0.000 0.297 29 F C 2.426 178.254 175.800 0.048 0.000 1.103 29 F CA 1.389 59.457 58.000 0.113 0.000 1.248 29 F CB -0.523 38.480 39.000 0.004 0.000 0.999 29 F HN 0.564 nan 8.300 nan 0.000 0.475 30 S N -0.249 115.454 115.700 0.004 0.000 2.402 30 S HA -0.225 4.244 4.470 -0.001 0.000 0.233 30 S C 1.835 176.325 174.600 -0.185 0.000 1.030 30 S CA 1.496 59.631 58.200 -0.109 0.000 1.003 30 S CB -0.988 62.212 63.200 0.000 0.000 0.813 30 S HN 0.537 nan 8.310 nan 0.000 0.477 31 S N 0.479 116.102 115.700 -0.129 0.000 2.597 31 S HA 0.301 4.771 4.470 -0.001 0.000 0.224 31 S C 0.308 174.790 174.600 -0.198 0.000 0.955 31 S CA -0.609 57.512 58.200 -0.131 0.000 0.933 31 S CB 0.021 63.200 63.200 -0.035 0.000 0.788 31 S HN 0.191 nan 8.310 nan 0.000 0.488 32 S N 1.582 117.102 115.700 -0.300 0.000 2.554 32 S HA 0.489 4.959 4.470 -0.001 0.000 0.278 32 S C -1.034 173.305 174.600 -0.435 0.000 1.242 32 S CA -0.448 57.559 58.200 -0.322 0.000 1.051 32 S CB 0.234 63.257 63.200 -0.296 0.000 0.986 32 S HN 0.416 nan 8.310 nan 0.000 0.502 33 Y N 2.291 122.434 120.300 -0.261 0.000 2.385 33 Y HA 0.374 4.924 4.550 -0.000 0.000 0.341 33 Y C 0.066 175.815 175.900 -0.251 0.000 0.965 33 Y CA -0.797 57.147 58.100 -0.260 0.000 1.180 33 Y CB 0.532 38.747 38.460 -0.409 0.000 1.139 33 Y HN 0.427 nan 8.280 nan 0.000 0.502 34 I N 4.678 125.214 120.570 -0.056 0.000 2.304 34 I HA 0.190 4.360 4.170 -0.001 0.000 0.291 34 I C -0.090 176.048 176.117 0.034 0.000 1.018 34 I CA -0.475 60.775 61.300 -0.083 0.000 1.260 34 I CB 0.462 38.453 38.000 -0.015 0.000 1.390 34 I HN 0.644 nan 8.210 nan 0.000 0.475 35 N N 5.222 123.856 118.700 -0.109 0.000 2.466 35 N HA 0.430 5.169 4.740 -0.001 0.000 0.294 35 N C -1.378 174.080 175.510 -0.086 0.000 1.129 35 N CA -0.409 52.727 53.050 0.143 0.000 0.931 35 N CB 2.163 40.789 38.487 0.231 0.000 1.193 35 N HN 0.409 nan 8.380 nan 0.000 0.500 36 W N 1.444 122.831 121.300 0.146 0.000 2.739 36 W HA 0.519 5.179 4.660 -0.001 0.000 0.331 36 W C -0.887 175.705 176.519 0.122 0.000 1.049 36 W CA -0.481 56.932 57.345 0.114 0.000 1.234 36 W CB 1.065 30.546 29.460 0.036 0.000 1.404 36 W HN 0.189 nan 8.180 nan 0.000 0.477 37 L N 2.683 124.167 121.223 0.435 0.000 2.388 37 L HA 0.550 4.890 4.340 -0.001 0.000 0.264 37 L C -0.344 176.711 176.870 0.309 0.000 0.998 37 L CA -1.173 53.891 54.840 0.373 0.000 0.817 37 L CB 1.865 44.215 42.059 0.484 0.000 1.338 37 L HN 0.238 nan 8.230 nan 0.000 0.414 38 K N 1.847 122.322 120.400 0.126 0.000 2.182 38 K HA 0.592 4.912 4.320 -0.001 0.000 0.262 38 K C -1.258 175.345 176.600 0.006 0.000 0.957 38 K CA -0.524 55.680 56.287 -0.138 0.000 0.842 38 K CB 1.478 33.906 32.500 -0.120 0.000 1.099 38 K HN 0.722 nan 8.250 nan 0.000 0.438 39 Q N 4.099 123.859 119.800 -0.067 0.000 2.295 39 Q HA 0.217 4.557 4.340 -0.001 0.000 0.259 39 Q C -1.478 174.518 176.000 -0.005 0.000 0.966 39 Q CA -0.682 55.152 55.803 0.053 0.000 0.763 39 Q CB 1.364 30.230 28.738 0.214 0.000 1.283 39 Q HN 0.477 nan 8.270 nan 0.000 0.445 40 K N 4.177 124.586 120.400 0.016 0.000 2.298 40 K HA 0.292 4.612 4.320 -0.001 0.000 0.280 40 K C -2.433 174.191 176.600 0.039 0.000 1.032 40 K CA -1.705 54.595 56.287 0.023 0.000 0.958 40 K CB 0.635 33.159 32.500 0.040 0.000 0.978 40 K HN 0.397 nan 8.250 nan 0.000 0.472 41 P HA -0.133 nan 4.420 nan 0.000 0.255 41 P C 0.244 177.572 177.300 0.046 0.000 1.161 41 P CA 1.134 64.262 63.100 0.048 0.000 0.768 41 P CB 0.192 31.924 31.700 0.054 0.000 0.746 42 G N 1.899 110.724 108.800 0.042 0.000 2.225 42 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.264 42 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.264 42 G C -0.158 174.762 174.900 0.033 0.000 1.060 42 G CA -0.282 44.839 45.100 0.035 0.000 0.833 42 G HN 0.561 nan 8.290 nan 0.000 0.498 43 Q N -1.353 118.469 119.800 0.036 0.000 2.693 43 Q HA 0.691 5.030 4.340 -0.001 0.000 0.306 43 Q C -0.039 175.984 176.000 0.038 0.000 0.969 43 Q CA -0.465 55.360 55.803 0.036 0.000 0.757 43 Q CB 1.403 30.167 28.738 0.043 0.000 1.494 43 Q HN 0.293 nan 8.270 nan 0.000 0.459 44 S N -0.285 115.439 115.700 0.041 0.000 2.645 44 S HA 0.505 4.975 4.470 -0.001 0.000 0.266 44 S C -0.463 174.182 174.600 0.075 0.000 1.258 44 S CA -0.508 57.717 58.200 0.043 0.000 0.990 44 S CB 0.290 63.513 63.200 0.038 0.000 0.967 44 S HN 0.339 nan 8.310 nan 0.000 0.556 45 L N 2.011 123.285 121.223 0.086 0.000 2.436 45 L HA 0.448 4.787 4.340 -0.001 0.000 0.265 45 L C 0.480 177.459 176.870 0.181 0.000 1.168 45 L CA 0.219 55.149 54.840 0.150 0.000 0.815 45 L CB 0.511 42.673 42.059 0.172 0.000 1.109 45 L HN 0.636 nan 8.230 nan 0.000 0.462 46 E N 0.996 121.329 120.200 0.221 0.000 2.218 46 E HA 0.139 4.489 4.350 -0.001 0.000 0.263 46 E C -1.645 175.139 176.600 0.307 0.000 0.879 46 E CA -0.726 55.832 56.400 0.263 0.000 0.762 46 E CB 1.387 31.243 29.700 0.259 0.000 1.166 46 E HN 0.445 nan 8.360 nan 0.000 0.415 47 W N 6.060 127.472 121.300 0.187 0.000 2.266 47 W HA 0.251 4.911 4.660 -0.001 0.000 0.317 47 W C -0.266 176.343 176.519 0.150 0.000 1.310 47 W CA -0.052 57.405 57.345 0.188 0.000 1.207 47 W CB 0.433 30.011 29.460 0.196 0.000 1.199 47 W HN 0.627 nan 8.180 nan 0.000 0.544 48 I N 4.208 124.367 120.570 -0.684 0.000 2.899 48 I HA 0.390 4.559 4.170 -0.001 0.000 0.257 48 I C 1.008 176.420 176.117 -1.175 0.000 1.115 48 I CA 0.576 61.349 61.300 -0.878 0.000 1.451 48 I CB -0.266 37.319 38.000 -0.691 0.000 1.251 48 I HN 0.518 nan 8.210 nan 0.000 0.456 49 A N -0.285 121.792 122.820 -1.238 0.000 2.490 49 A HA 0.498 4.817 4.320 -0.001 0.000 0.292 49 A C -2.401 175.170 177.584 -0.023 0.000 1.047 49 A CA -0.543 50.952 52.037 -0.903 0.000 0.632 49 A CB 0.193 18.772 19.000 -0.703 0.000 1.323 49 A HN 0.279 nan 8.150 nan 0.000 0.448 50 W N -0.188 121.177 121.300 0.107 0.000 3.029 50 W HA 0.876 5.536 4.660 -0.001 0.000 0.339 50 W C -0.932 175.627 176.519 0.066 0.000 1.198 50 W CA -0.635 56.839 57.345 0.215 0.000 1.148 50 W CB 0.656 30.328 29.460 0.352 0.000 1.451 50 W HN 1.030 nan 8.180 nan 0.000 0.564 51 I N 0.502 121.376 120.570 0.507 0.000 4.222 51 I HA 0.742 4.912 4.170 -0.001 0.000 0.237 51 I C 0.383 176.599 176.117 0.164 0.000 0.983 51 I CA -0.300 61.178 61.300 0.296 0.000 1.516 51 I CB 1.227 39.321 38.000 0.157 0.000 1.243 51 I HN 0.723 nan 8.210 nan 0.000 0.394 52 A N -0.496 122.076 122.820 -0.413 0.000 2.140 52 A HA 0.370 4.690 4.320 -0.001 0.000 0.199 52 A C 1.593 179.027 177.584 -0.250 0.000 1.416 52 A CA 0.632 52.422 52.037 -0.411 0.000 1.018 52 A CB -0.282 18.154 19.000 -0.941 0.000 1.117 52 A HN 0.751 nan 8.150 nan 0.000 0.480 53 G N 0.604 109.256 108.800 -0.246 0.000 2.422 53 G HA2 -0.033 3.926 3.960 -0.001 0.000 0.218 53 G HA3 -0.033 3.926 3.960 -0.001 0.000 0.218 53 G C 1.657 176.516 174.900 -0.068 0.000 1.140 53 G CA 2.010 47.030 45.100 -0.134 0.000 0.775 53 G HN 0.937 nan 8.290 nan 0.000 0.545 54 S N -2.032 113.629 115.700 -0.066 0.000 2.524 54 S HA 0.406 4.875 4.470 -0.001 0.000 0.222 54 S C 1.767 176.374 174.600 0.011 0.000 1.040 54 S CA 1.043 59.235 58.200 -0.013 0.000 0.915 54 S CB 0.469 63.671 63.200 0.003 0.000 0.831 54 S HN 1.507 nan 8.310 nan 0.000 0.492 55 G N 0.953 109.756 108.800 0.005 0.000 2.157 55 G HA2 -0.074 3.886 3.960 -0.001 0.000 0.248 55 G HA3 -0.074 3.886 3.960 -0.001 0.000 0.248 55 G C 0.428 175.363 174.900 0.058 0.000 0.979 55 G CA -0.181 44.942 45.100 0.040 0.000 0.650 55 G HN 1.108 nan 8.290 nan 0.000 0.529 56 G N 0.203 109.040 108.800 0.061 0.000 2.442 56 G HA2 0.639 4.599 3.960 -0.001 0.000 0.249 56 G HA3 0.639 4.599 3.960 -0.001 0.000 0.249 56 G C 0.335 175.303 174.900 0.112 0.000 1.263 56 G CA 1.038 46.195 45.100 0.095 0.000 0.846 56 G HN 1.409 nan 8.290 nan 0.000 0.555 57 T N -1.843 112.746 114.554 0.059 0.000 2.893 57 T HA 0.657 5.007 4.350 -0.001 0.000 0.291 57 T C -0.862 173.699 174.700 -0.231 0.000 1.028 57 T CA -0.834 61.205 62.100 -0.101 0.000 0.995 57 T CB 2.175 70.932 68.868 -0.185 0.000 1.051 57 T HN 0.485 nan 8.240 nan 0.000 0.470 58 V N 2.599 122.162 119.914 -0.585 0.000 2.525 58 V HA 0.487 4.607 4.120 -0.001 0.000 0.299 58 V C -1.499 174.217 176.094 -0.630 0.000 1.034 58 V CA -0.897 61.044 62.300 -0.598 0.000 0.863 58 V CB 1.166 32.345 31.823 -1.073 0.000 0.999 58 V HN 0.943 nan 8.190 nan 0.000 0.423 59 Y N 2.208 122.378 120.300 -0.216 0.000 2.487 59 Y HA 0.460 5.010 4.550 -0.001 0.000 0.337 59 Y C 0.633 176.428 175.900 -0.176 0.000 1.076 59 Y CA -0.810 57.131 58.100 -0.266 0.000 1.115 59 Y CB 1.309 39.684 38.460 -0.143 0.000 1.235 59 Y HN 0.579 nan 8.280 nan 0.000 0.468 60 N N 2.107 120.732 118.700 -0.124 0.000 2.442 60 N HA -0.044 4.695 4.740 -0.001 0.000 0.265 60 N C 0.789 176.400 175.510 0.170 0.000 1.138 60 N CA 0.293 53.435 53.050 0.152 0.000 0.956 60 N CB 1.161 39.795 38.487 0.245 0.000 1.067 60 N HN 0.887 nan 8.380 nan 0.000 0.474 61 Q N 2.615 122.447 119.800 0.053 0.000 2.376 61 Q HA -0.204 4.136 4.340 -0.001 0.000 0.211 61 Q C 0.267 176.123 176.000 -0.238 0.000 0.986 61 Q CA 1.651 57.380 55.803 -0.122 0.000 0.886 61 Q CB -0.010 28.600 28.738 -0.214 0.000 0.927 61 Q HN 0.729 nan 8.270 nan 0.000 0.457 62 H N -2.348 116.703 119.070 -0.032 0.000 2.551 62 H HA 0.049 4.605 4.556 -0.001 0.000 0.266 62 H C 0.093 175.147 175.328 -0.456 0.000 0.977 62 H CA 0.660 56.556 56.048 -0.253 0.000 1.163 62 H CB 0.379 29.929 29.762 -0.354 0.000 1.381 62 H HN 0.231 nan 8.280 nan 0.000 0.581 63 F N 0.026 120.006 119.950 0.050 0.000 2.729 63 F HA 0.121 4.648 4.527 -0.001 0.000 0.315 63 F C 0.734 176.471 175.800 -0.104 0.000 1.102 63 F CA -0.541 57.461 58.000 0.003 0.000 1.204 63 F CB 0.501 39.516 39.000 0.026 0.000 1.052 63 F HN -0.084 nan 8.300 nan 0.000 0.551 64 T N -2.613 111.920 114.554 -0.035 0.000 2.913 64 T HA 0.194 4.544 4.350 -0.001 0.000 0.297 64 T C 0.406 174.997 174.700 -0.183 0.000 1.029 64 T CA -0.212 61.738 62.100 -0.250 0.000 1.104 64 T CB 1.232 69.966 68.868 -0.224 0.000 0.964 64 T HN 0.260 nan 8.240 nan 0.000 0.532 65 D N -0.652 119.609 120.400 -0.232 0.000 2.792 65 D HA -0.140 4.500 4.640 -0.001 0.000 0.192 65 D C 0.962 177.204 176.300 -0.096 0.000 1.007 65 D CA 1.262 55.176 54.000 -0.144 0.000 1.020 65 D CB -0.573 40.165 40.800 -0.104 0.000 1.089 65 D HN 0.569 nan 8.370 nan 0.000 0.438 66 K N -0.088 120.268 120.400 -0.074 0.000 2.325 66 K HA 0.401 4.721 4.320 -0.001 0.000 0.203 66 K C 0.627 177.217 176.600 -0.017 0.000 1.128 66 K CA 1.041 57.325 56.287 -0.005 0.000 0.931 66 K CB 0.779 33.336 32.500 0.095 0.000 1.125 66 K HN 0.176 nan 8.250 nan 0.000 0.487 67 A N 1.184 123.989 122.820 -0.025 0.000 2.320 67 A HA 0.687 5.007 4.320 -0.001 0.000 0.334 67 A C -0.854 176.713 177.584 -0.028 0.000 1.147 67 A CA -0.503 51.519 52.037 -0.025 0.000 0.820 67 A CB 1.136 20.160 19.000 0.040 0.000 1.218 67 A HN 0.223 nan 8.150 nan 0.000 0.482 68 R N 1.907 122.410 120.500 0.005 0.000 2.512 68 R HA 0.548 4.888 4.340 -0.001 0.000 0.291 68 R C -1.938 174.392 176.300 0.050 0.000 1.097 68 R CA -0.394 55.748 56.100 0.069 0.000 0.940 68 R CB 0.814 31.106 30.300 -0.012 0.000 1.198 68 R HN 0.689 nan 8.270 nan 0.000 0.429 69 L N 3.693 124.998 121.223 0.137 0.000 2.322 69 L HA 0.671 5.010 4.340 -0.001 0.000 0.279 69 L C 0.110 177.054 176.870 0.124 0.000 1.036 69 L CA -0.908 53.970 54.840 0.063 0.000 0.807 69 L CB 1.854 43.942 42.059 0.047 0.000 1.226 69 L HN 0.850 nan 8.230 nan 0.000 0.433 70 T N -0.801 113.857 114.554 0.173 0.000 2.812 70 T HA 0.758 5.107 4.350 -0.001 0.000 0.294 70 T C -0.864 174.012 174.700 0.294 0.000 1.159 70 T CA -0.742 61.481 62.100 0.205 0.000 1.008 70 T CB 2.301 71.276 68.868 0.178 0.000 1.289 70 T HN 0.285 nan 8.240 nan 0.000 0.514 71 V N 0.371 120.455 119.914 0.284 0.000 3.007 71 V HA 0.674 4.793 4.120 -0.001 0.000 0.311 71 V C -1.609 174.678 176.094 0.322 0.000 1.120 71 V CA -0.671 61.829 62.300 0.334 0.000 0.980 71 V CB 2.254 34.247 31.823 0.284 0.000 1.033 71 V HN 1.131 nan 8.190 nan 0.000 0.429 72 D N 1.627 122.207 120.400 0.300 0.000 2.408 72 D HA 0.227 4.866 4.640 -0.001 0.000 0.261 72 D C 1.080 177.435 176.300 0.093 0.000 1.190 72 D CA 0.293 54.411 54.000 0.196 0.000 0.910 72 D CB 1.766 42.698 40.800 0.219 0.000 1.097 72 D HN 0.690 nan 8.370 nan 0.000 0.522 73 T N -0.404 114.266 114.554 0.194 0.000 2.929 73 T HA -0.104 4.245 4.350 -0.001 0.000 0.271 73 T C 1.706 176.410 174.700 0.006 0.000 1.085 73 T CA 0.892 63.112 62.100 0.201 0.000 1.125 73 T CB 0.065 69.088 68.868 0.257 0.000 0.874 73 T HN 0.111 nan 8.240 nan 0.000 0.494 74 S N 1.707 117.404 115.700 -0.005 0.000 2.428 74 S HA 0.008 4.478 4.470 -0.001 0.000 0.230 74 S C 2.049 176.591 174.600 -0.096 0.000 1.014 74 S CA 1.065 59.245 58.200 -0.034 0.000 0.957 74 S CB -0.224 62.972 63.200 -0.006 0.000 0.784 74 S HN 0.860 nan 8.310 nan 0.000 0.499 75 S N -0.198 115.414 115.700 -0.147 0.000 2.650 75 S HA 0.297 4.767 4.470 -0.001 0.000 0.240 75 S C 0.379 174.747 174.600 -0.388 0.000 1.007 75 S CA -0.138 57.945 58.200 -0.194 0.000 0.984 75 S CB 0.163 63.299 63.200 -0.106 0.000 0.910 75 S HN 0.102 nan 8.310 nan 0.000 0.509 76 S N 1.223 116.521 115.700 -0.670 0.000 3.559 76 S HA -0.128 4.341 4.470 -0.001 0.000 0.369 76 S C -0.025 173.906 174.600 -1.116 0.000 0.987 76 S CA 1.024 58.330 58.200 -1.489 0.000 1.187 76 S CB -2.088 60.538 63.200 -0.957 0.000 0.914 76 S HN 0.785 nan 8.310 nan 0.000 0.480 77 T N 1.278 115.417 114.554 -0.692 0.000 2.876 77 T HA 0.744 5.093 4.350 -0.001 0.000 0.289 77 T C 0.004 174.552 174.700 -0.252 0.000 1.014 77 T CA 0.033 61.888 62.100 -0.408 0.000 0.986 77 T CB 1.943 70.573 68.868 -0.397 0.000 1.021 77 T HN 0.558 nan 8.240 nan 0.000 0.458 78 A N 2.496 125.217 122.820 -0.166 0.000 2.340 78 A HA 0.885 5.204 4.320 -0.001 0.000 0.331 78 A C -1.690 175.841 177.584 -0.089 0.000 1.140 78 A CA -0.642 51.442 52.037 0.079 0.000 0.801 78 A CB 0.809 20.013 19.000 0.340 0.000 1.234 78 A HN 0.793 nan 8.150 nan 0.000 0.469 79 Y N -0.152 120.338 120.300 0.316 0.000 2.545 79 Y HA 0.695 5.245 4.550 -0.001 0.000 0.348 79 Y C -0.097 175.670 175.900 -0.221 0.000 1.002 79 Y CA -0.705 57.451 58.100 0.094 0.000 1.039 79 Y CB 2.448 40.919 38.460 0.018 0.000 1.271 79 Y HN 0.709 nan 8.280 nan 0.000 0.467 80 M N 3.004 122.337 119.600 -0.445 0.000 2.213 80 M HA 0.380 4.860 4.480 -0.001 0.000 0.286 80 M C -1.648 174.408 176.300 -0.408 0.000 1.008 80 M CA -0.429 54.445 55.300 -0.710 0.000 0.937 80 M CB 1.876 33.515 32.600 -1.601 0.000 1.600 80 M HN 0.857 nan 8.290 nan 0.000 0.450 81 Q N 4.819 124.469 119.800 -0.249 0.000 2.257 81 Q HA 0.869 5.209 4.340 -0.001 0.000 0.262 81 Q C -2.016 173.877 176.000 -0.179 0.000 0.997 81 Q CA -0.678 55.018 55.803 -0.179 0.000 0.873 81 Q CB 1.783 30.452 28.738 -0.116 0.000 1.312 81 Q HN 0.882 nan 8.270 nan 0.000 0.450 82 L N 1.577 122.807 121.223 0.011 0.000 2.700 82 L HA 0.346 4.685 4.340 -0.001 0.000 0.255 82 L C -0.888 176.007 176.870 0.041 0.000 0.933 82 L CA -0.754 54.105 54.840 0.031 0.000 0.920 82 L CB 2.320 44.393 42.059 0.023 0.000 1.472 82 L HN 0.888 nan 8.230 nan 0.000 0.426 83 T N -3.881 110.708 114.554 0.059 0.000 2.930 83 T HA 0.359 4.708 4.350 -0.001 0.000 0.290 83 T C 1.021 175.766 174.700 0.075 0.000 1.052 83 T CA 0.109 62.243 62.100 0.056 0.000 1.017 83 T CB 1.793 70.691 68.868 0.049 0.000 1.137 83 T HN 0.762 nan 8.240 nan 0.000 0.511 84 T N -1.224 113.372 114.554 0.070 0.000 2.897 84 T HA -0.105 4.245 4.350 -0.001 0.000 0.271 84 T C 1.309 176.066 174.700 0.095 0.000 1.084 84 T CA 1.221 63.372 62.100 0.085 0.000 1.123 84 T CB -0.612 68.299 68.868 0.072 0.000 0.865 84 T HN 0.749 nan 8.240 nan 0.000 0.496 85 E N 1.072 121.324 120.200 0.087 0.000 2.418 85 E HA -0.079 4.270 4.350 -0.001 0.000 0.197 85 E C 1.142 177.820 176.600 0.130 0.000 1.026 85 E CA 0.683 57.139 56.400 0.093 0.000 0.862 85 E CB -0.093 29.651 29.700 0.073 0.000 0.799 85 E HN 0.629 nan 8.360 nan 0.000 0.518 86 D N 0.708 121.201 120.400 0.154 0.000 2.349 86 D HA 0.013 4.652 4.640 -0.001 0.000 0.224 86 D C 0.050 176.510 176.300 0.267 0.000 1.029 86 D CA 0.250 54.389 54.000 0.232 0.000 0.879 86 D CB 0.267 41.191 40.800 0.208 0.000 0.906 86 D HN -0.107 nan 8.370 nan 0.000 0.528 87 S N 0.661 116.474 115.700 0.189 0.000 2.516 87 S HA 0.473 4.942 4.470 -0.001 0.000 0.282 87 S C 0.346 175.033 174.600 0.146 0.000 1.286 87 S CA -0.298 58.011 58.200 0.182 0.000 1.066 87 S CB 1.275 64.564 63.200 0.147 0.000 0.884 87 S HN 0.357 nan 8.310 nan 0.000 0.491 88 A N 3.238 126.142 122.820 0.140 0.000 2.415 88 A HA 0.558 4.878 4.320 -0.001 0.000 0.294 88 A C -1.532 175.995 177.584 -0.095 0.000 1.019 88 A CA -0.869 51.147 52.037 -0.034 0.000 0.603 88 A CB 0.417 19.304 19.000 -0.188 0.000 1.382 88 A HN 0.626 nan 8.150 nan 0.000 0.483 89 I N 0.646 121.091 120.570 -0.209 0.000 2.385 89 I HA 0.425 4.595 4.170 -0.001 0.000 0.294 89 I C -1.229 174.611 176.117 -0.462 0.000 0.988 89 I CA -0.268 60.889 61.300 -0.239 0.000 1.265 89 I CB 1.066 38.908 38.000 -0.262 0.000 1.388 89 I HN 0.570 nan 8.210 nan 0.000 0.480 90 Y N 5.418 125.637 120.300 -0.135 0.000 2.341 90 Y HA 0.462 5.011 4.550 -0.001 0.000 0.338 90 Y C -0.630 175.268 175.900 -0.003 0.000 0.965 90 Y CA -0.494 57.630 58.100 0.039 0.000 1.108 90 Y CB 1.231 39.793 38.460 0.170 0.000 1.180 90 Y HN 0.328 nan 8.280 nan 0.000 0.458 91 Y N 1.615 122.138 120.300 0.371 0.000 2.487 91 Y HA 0.608 5.158 4.550 -0.001 0.000 0.337 91 Y C 0.117 176.011 175.900 -0.010 0.000 1.076 91 Y CA -1.350 56.906 58.100 0.259 0.000 1.115 91 Y CB 1.415 40.135 38.460 0.434 0.000 1.235 91 Y HN 0.674 nan 8.280 nan 0.000 0.468 92 c N 0.479 118.967 118.600 -0.187 0.000 2.493 92 c HA 1.024 5.594 4.570 -0.001 0.000 0.326 92 c C -0.267 173.553 174.090 -0.450 0.000 1.200 92 c CA -0.891 54.963 56.329 -0.792 0.000 1.739 92 c CB 0.350 42.026 42.510 -1.390 0.000 2.300 92 c HN 1.018 nan 8.230 nan 0.000 0.500 93 A N 2.567 125.037 122.820 -0.584 0.000 2.515 93 A HA 0.851 5.170 4.320 -0.001 0.000 0.298 93 A C -0.745 176.454 177.584 -0.643 0.000 1.059 93 A CA -0.639 50.939 52.037 -0.765 0.000 0.698 93 A CB 1.212 19.382 19.000 -1.384 0.000 1.289 93 A HN 1.082 nan 8.150 nan 0.000 0.404 94 R N 1.230 121.413 120.500 -0.528 0.000 2.312 94 R HA 0.574 4.914 4.340 -0.001 0.000 0.311 94 R C -1.537 174.425 176.300 -0.564 0.000 1.004 94 R CA -0.272 55.538 56.100 -0.485 0.000 0.902 94 R CB 0.757 30.733 30.300 -0.539 0.000 1.073 94 R HN 0.812 nan 8.270 nan 0.000 0.457 95 Y N 3.428 123.317 120.300 -0.684 0.000 2.468 95 Y HA 0.558 5.108 4.550 -0.001 0.000 0.342 95 Y C -1.084 174.620 175.900 -0.326 0.000 1.021 95 Y CA -0.822 56.901 58.100 -0.628 0.000 1.079 95 Y CB 1.610 39.543 38.460 -0.879 0.000 1.226 95 Y HN 0.570 nan 8.280 nan 0.000 0.460 96 R N 4.153 124.004 120.500 -1.082 0.000 2.604 96 R HA 0.096 4.435 4.340 -0.001 0.000 0.270 96 R C -0.174 175.448 176.300 -1.130 0.000 1.052 96 R CA -0.685 54.957 56.100 -0.763 0.000 0.902 96 R CB 1.233 31.283 30.300 -0.417 0.000 1.233 96 R HN 0.944 nan 8.270 nan 0.000 0.455 97 Y N 0.138 120.034 120.300 -0.673 0.000 2.298 97 Y HA -0.205 4.344 4.550 -0.001 0.000 0.287 97 Y C 1.114 176.828 175.900 -0.311 0.000 1.164 97 Y CA 1.559 59.415 58.100 -0.406 0.000 1.229 97 Y CB -0.128 38.238 38.460 -0.156 0.000 0.977 97 Y HN 0.514 nan 8.280 nan 0.000 0.538 98 D N -0.147 119.449 120.400 -1.341 0.000 2.317 98 D HA -0.061 4.579 4.640 -0.001 0.000 0.211 98 D C 1.400 177.379 176.300 -0.535 0.000 0.966 98 D CA 1.432 54.814 54.000 -1.031 0.000 0.876 98 D CB 0.177 40.437 40.800 -0.899 0.000 0.927 98 D HN 0.876 nan 8.370 nan 0.000 0.519 99 E N -1.586 118.311 120.200 -0.506 0.000 3.875 99 E HA 0.042 4.392 4.350 -0.001 0.000 0.239 99 E C 0.315 176.750 176.600 -0.274 0.000 1.293 99 E CA -0.444 55.751 56.400 -0.342 0.000 1.646 99 E CB -0.622 28.896 29.700 -0.303 0.000 1.954 99 E HN -0.050 nan 8.360 nan 0.000 0.686 100 F N 2.599 122.560 119.950 0.020 0.000 2.431 100 F HA 0.009 4.536 4.527 -0.001 0.000 0.306 100 F C 1.388 177.188 175.800 -0.001 0.000 1.259 100 F CA -0.046 57.935 58.000 -0.031 0.000 0.993 100 F CB 0.258 39.282 39.000 0.040 0.000 1.387 100 F HN 0.358 nan 8.300 nan 0.000 0.636 101 A N 2.196 124.977 122.820 -0.065 0.000 1.975 101 A HA -0.006 4.313 4.320 -0.001 0.000 0.215 101 A C 0.005 177.379 177.584 -0.351 0.000 1.170 101 A CA 0.720 52.606 52.037 -0.252 0.000 0.656 101 A CB -0.071 18.609 19.000 -0.532 0.000 0.821 101 A HN 0.480 nan 8.150 nan 0.000 0.449 102 Y N -2.108 118.172 120.300 -0.033 0.000 2.352 102 Y HA 0.510 5.060 4.550 -0.001 0.000 0.339 102 Y C -0.779 175.088 175.900 -0.055 0.000 0.992 102 Y CA -0.970 57.150 58.100 0.033 0.000 1.100 102 Y CB 1.024 39.462 38.460 -0.037 0.000 1.192 102 Y HN 0.288 nan 8.280 nan 0.000 0.458 103 W N 0.800 122.193 121.300 0.156 0.000 2.936 103 W HA 0.689 5.348 4.660 -0.001 0.000 0.338 103 W C 0.224 176.823 176.519 0.134 0.000 1.121 103 W CA -1.159 56.247 57.345 0.103 0.000 1.209 103 W CB 1.764 31.239 29.460 0.025 0.000 1.420 103 W HN 0.695 nan 8.180 nan 0.000 0.516 104 G N 1.018 110.040 108.800 0.369 0.000 2.547 104 G HA2 0.275 4.235 3.960 -0.001 0.000 0.291 104 G HA3 0.275 4.235 3.960 -0.001 0.000 0.291 104 G C 0.535 175.664 174.900 0.381 0.000 1.211 104 G CA -0.421 44.846 45.100 0.278 0.000 0.950 104 G HN 0.510 nan 8.290 nan 0.000 0.504 105 Q N -0.201 119.754 119.800 0.259 0.000 2.472 105 Q HA 0.227 4.567 4.340 -0.001 0.000 0.208 105 Q C 0.810 176.947 176.000 0.229 0.000 0.958 105 Q CA 0.915 56.865 55.803 0.245 0.000 0.932 105 Q CB -0.298 28.525 28.738 0.142 0.000 1.007 105 Q HN 1.774 nan 8.270 nan 0.000 0.508 106 G N 0.176 109.068 108.800 0.153 0.000 2.692 106 G HA2 -0.134 3.826 3.960 -0.001 0.000 0.686 106 G HA3 -0.134 3.826 3.960 -0.001 0.000 0.686 106 G C -0.938 173.926 174.900 -0.061 0.000 1.243 106 G CA -0.262 44.710 45.100 -0.215 0.000 0.782 106 G HN 0.205 nan 8.290 nan 0.000 0.625 107 T N 1.617 116.152 114.554 -0.032 0.000 2.840 107 T HA 0.516 4.866 4.350 -0.001 0.000 0.287 107 T C -0.117 174.630 174.700 0.079 0.000 0.991 107 T CA -0.461 61.678 62.100 0.065 0.000 0.964 107 T CB 1.618 70.576 68.868 0.150 0.000 0.954 107 T HN 1.021 nan 8.240 nan 0.000 0.438 108 L N 5.325 126.575 121.223 0.045 0.000 2.278 108 L HA 0.562 4.902 4.340 -0.001 0.000 0.287 108 L C -0.775 176.146 176.870 0.086 0.000 1.072 108 L CA -0.030 54.841 54.840 0.051 0.000 0.819 108 L CB 0.473 42.534 42.059 0.004 0.000 1.176 108 L HN 0.425 nan 8.230 nan 0.000 0.435 109 V N 4.682 124.692 119.914 0.161 0.000 2.357 109 V HA 0.431 4.550 4.120 -0.001 0.000 0.284 109 V C -0.055 176.119 176.094 0.133 0.000 1.018 109 V CA -0.431 61.956 62.300 0.145 0.000 0.841 109 V CB 1.600 33.536 31.823 0.189 0.000 0.991 109 V HN 0.838 nan 8.190 nan 0.000 0.437 110 T N 4.805 119.407 114.554 0.080 0.000 2.788 110 T HA 0.425 4.774 4.350 -0.001 0.000 0.296 110 T C -0.210 174.556 174.700 0.110 0.000 1.009 110 T CA -0.354 61.802 62.100 0.094 0.000 0.949 110 T CB 1.291 70.178 68.868 0.033 0.000 0.946 110 T HN 0.290 nan 8.240 nan 0.000 0.453 111 V N 3.578 123.571 119.914 0.131 0.000 2.348 111 V HA 0.682 4.801 4.120 -0.001 0.000 0.270 111 V C 0.280 176.462 176.094 0.147 0.000 1.037 111 V CA -0.242 62.129 62.300 0.118 0.000 0.872 111 V CB 0.783 32.668 31.823 0.103 0.000 1.002 111 V HN 0.921 nan 8.190 nan 0.000 0.464 112 S N 3.240 119.038 115.700 0.163 0.000 2.547 112 S HA 0.689 5.159 4.470 -0.001 0.000 0.270 112 S C 0.479 175.164 174.600 0.141 0.000 1.150 112 S CA 0.268 58.577 58.200 0.182 0.000 0.850 112 S CB 2.050 65.463 63.200 0.355 0.000 1.118 112 S HN 0.834 nan 8.310 nan 0.000 0.461 113 A N 1.917 124.784 122.820 0.077 0.000 2.195 113 A HA 0.711 5.031 4.320 -0.001 0.000 0.210 113 A C 1.147 178.742 177.584 0.018 0.000 1.165 113 A CA 0.748 52.812 52.037 0.045 0.000 0.806 113 A CB -0.724 18.286 19.000 0.017 0.000 0.847 113 A HN 1.330 nan 8.150 nan 0.000 0.482 114 A N 1.079 123.873 122.820 -0.044 0.000 2.429 114 A HA 0.426 4.746 4.320 -0.001 0.000 0.242 114 A C 0.460 178.036 177.584 -0.012 0.000 1.088 114 A CA -0.039 51.884 52.037 -0.189 0.000 0.784 114 A CB 0.143 18.746 19.000 -0.661 0.000 1.038 114 A HN 0.480 nan 8.150 nan 0.000 0.501 115 K N 0.454 120.845 120.400 -0.015 0.000 2.139 115 K HA 0.466 4.785 4.320 -0.001 0.000 0.243 115 K C -0.661 176.115 176.600 0.294 0.000 0.983 115 K CA -0.532 55.835 56.287 0.134 0.000 0.890 115 K CB 0.418 32.964 32.500 0.076 0.000 1.090 115 K HN 0.489 nan 8.250 nan 0.000 0.445 116 T N 2.003 116.737 114.554 0.300 0.000 2.853 116 T HA 0.120 4.470 4.350 -0.001 0.000 0.298 116 T C -0.409 174.462 174.700 0.284 0.000 0.978 116 T CA 0.283 62.589 62.100 0.344 0.000 1.152 116 T CB 0.171 69.167 68.868 0.213 0.000 0.914 116 T HN 0.436 nan 8.240 nan 0.000 0.539 117 T N 6.808 121.567 114.554 0.343 0.000 2.841 117 T HA 0.449 4.798 4.350 -0.001 0.000 0.285 117 T C -2.515 172.314 174.700 0.215 0.000 0.991 117 T CA -1.300 60.935 62.100 0.225 0.000 0.966 117 T CB 1.851 70.821 68.868 0.170 0.000 0.962 117 T HN 0.330 nan 8.240 nan 0.000 0.438 118 P HA 0.317 nan 4.420 nan 0.000 0.274 118 P C -2.713 174.584 177.300 -0.006 0.000 1.231 118 P CA -1.696 61.449 63.100 0.076 0.000 0.790 118 P CB 0.034 31.787 31.700 0.089 0.000 0.951 119 P HA 0.146 nan 4.420 nan 0.000 0.279 119 P C -0.579 176.651 177.300 -0.117 0.000 1.252 119 P CA -0.265 62.797 63.100 -0.064 0.000 0.811 119 P CB 0.680 32.273 31.700 -0.179 0.000 1.035 120 S N 0.410 116.013 115.700 -0.162 0.000 2.457 120 S HA 0.347 4.816 4.470 -0.001 0.000 0.289 120 S C 0.031 174.272 174.600 -0.598 0.000 1.163 120 S CA -0.564 57.416 58.200 -0.366 0.000 1.078 120 S CB 0.520 63.498 63.200 -0.371 0.000 0.987 120 S HN 0.198 nan 8.310 nan 0.000 0.482 121 V N 4.710 124.289 119.914 -0.559 0.000 2.417 121 V HA 0.432 4.551 4.120 -0.001 0.000 0.291 121 V C -1.150 174.678 176.094 -0.444 0.000 1.024 121 V CA -0.641 61.399 62.300 -0.434 0.000 0.861 121 V CB 0.446 32.130 31.823 -0.232 0.000 0.985 121 V HN 0.843 nan 8.190 nan 0.000 0.436 122 Y N 5.867 126.170 120.300 0.006 0.000 2.376 122 Y HA 0.517 5.067 4.550 -0.001 0.000 0.340 122 Y C -2.218 173.698 175.900 0.026 0.000 0.965 122 Y CA -2.804 55.307 58.100 0.019 0.000 1.078 122 Y CB 2.506 40.983 38.460 0.028 0.000 1.193 122 Y HN 0.433 nan 8.280 nan 0.000 0.452 123 P HA 0.205 nan 4.420 nan 0.000 0.279 123 P C -1.025 176.363 177.300 0.147 0.000 1.239 123 P CA -0.145 63.042 63.100 0.146 0.000 0.789 123 P CB 1.571 33.351 31.700 0.133 0.000 0.933 124 L N 2.501 123.805 121.223 0.135 0.000 2.318 124 L HA 0.641 4.981 4.340 -0.001 0.000 0.277 124 L C 0.383 177.280 176.870 0.045 0.000 1.008 124 L CA -0.675 54.221 54.840 0.094 0.000 0.846 124 L CB 1.476 43.592 42.059 0.095 0.000 1.220 124 L HN 0.385 nan 8.230 nan 0.000 0.423 125 A N 5.396 128.248 122.820 0.054 0.000 2.356 125 A HA 0.959 5.278 4.320 -0.001 0.000 0.323 125 A C -2.507 175.113 177.584 0.059 0.000 1.119 125 A CA -1.401 50.661 52.037 0.042 0.000 0.790 125 A CB 1.086 20.200 19.000 0.189 0.000 1.273 125 A HN 0.440 nan 8.150 nan 0.000 0.452 126 P HA 0.365 nan 4.420 nan 0.000 0.277 126 P C 0.298 177.671 177.300 0.121 0.000 1.240 126 P CA 0.081 63.229 63.100 0.080 0.000 0.798 126 P CB 1.046 32.793 31.700 0.078 0.000 0.979 127 G N 0.443 109.291 108.800 0.081 0.000 2.562 127 G HA2 0.177 4.136 3.960 -0.001 0.000 0.275 127 G HA3 0.177 4.136 3.960 -0.001 0.000 0.275 127 G C -0.114 174.830 174.900 0.073 0.000 1.196 127 G CA -0.556 44.587 45.100 0.073 0.000 0.908 127 G HN 0.447 nan 8.290 nan 0.000 0.524 128 S N 0.171 115.905 115.700 0.057 0.000 3.716 128 S HA 0.392 4.862 4.470 -0.001 0.000 0.254 128 S C 0.995 175.618 174.600 0.038 0.000 1.209 128 S CA 0.453 58.681 58.200 0.047 0.000 1.026 128 S CB -0.070 63.149 63.200 0.032 0.000 1.625 128 S HN 1.149 nan 8.310 nan 0.000 0.500 129 A N 1.070 123.916 122.820 0.045 0.000 2.031 129 A HA 0.540 4.859 4.320 -0.001 0.000 0.159 129 A C 0.956 178.562 177.584 0.037 0.000 2.021 129 A CA 0.470 52.528 52.037 0.035 0.000 1.557 129 A CB -0.769 18.247 19.000 0.027 0.000 1.617 129 A HN 0.650 nan 8.150 nan 0.000 0.297 130 A N -1.289 121.559 122.820 0.047 0.000 3.893 130 A HA 0.525 4.844 4.320 -0.001 0.000 0.178 130 A C 1.424 179.042 177.584 0.056 0.000 1.767 130 A CA 1.416 53.480 52.037 0.044 0.000 1.675 130 A CB -0.648 18.375 19.000 0.039 0.000 1.358 130 A HN 0.809 nan 8.150 nan 0.000 0.477 131 Q N -1.709 118.131 119.800 0.067 0.000 2.091 131 Q HA -0.282 4.057 4.340 -0.001 0.000 0.304 131 Q C 0.384 176.422 176.000 0.062 0.000 2.420 131 Q CA 2.760 58.614 55.803 0.084 0.000 0.668 131 Q CB -2.241 26.583 28.738 0.144 0.000 1.119 131 Q HN 0.883 nan 8.270 nan 0.000 0.696 132 T N 2.648 117.236 114.554 0.058 0.000 2.465 132 T HA -0.123 4.226 4.350 -0.001 0.000 0.477 132 T C 0.274 174.995 174.700 0.034 0.000 0.908 132 T CA 1.369 63.494 62.100 0.041 0.000 3.930 132 T CB -1.268 67.619 68.868 0.031 0.000 0.568 132 T HN 0.496 nan 8.240 nan 0.000 0.200 133 N N -0.848 117.873 118.700 0.037 0.000 3.405 133 N HA 0.102 4.841 4.740 -0.001 0.000 0.292 133 N C 0.815 176.343 175.510 0.031 0.000 1.456 133 N CA -0.113 52.954 53.050 0.028 0.000 0.861 133 N CB 0.577 39.079 38.487 0.025 0.000 1.643 133 N HN 0.117 nan 8.380 nan 0.000 0.474 134 S N -0.519 115.196 115.700 0.024 0.000 2.446 134 S HA 0.252 4.721 4.470 -0.001 0.000 0.225 134 S C 0.408 175.023 174.600 0.024 0.000 1.016 134 S CA 0.606 58.819 58.200 0.023 0.000 0.943 134 S CB -0.003 63.206 63.200 0.015 0.000 0.786 134 S HN 0.389 nan 8.310 nan 0.000 0.508 135 M N 1.601 121.213 119.600 0.020 0.000 2.456 135 M HA 0.535 5.015 4.480 -0.001 0.000 0.324 135 M C -0.903 175.406 176.300 0.015 0.000 1.124 135 M CA -0.700 54.607 55.300 0.011 0.000 0.959 135 M CB 1.338 33.937 32.600 -0.002 0.000 1.692 135 M HN -0.060 nan 8.290 nan 0.000 0.444 136 V N 2.456 122.371 119.914 0.001 0.000 2.638 136 V HA 0.616 4.735 4.120 -0.001 0.000 0.306 136 V C -0.822 175.205 176.094 -0.111 0.000 1.052 136 V CA -0.165 62.127 62.300 -0.013 0.000 0.885 136 V CB 2.241 34.112 31.823 0.079 0.000 0.999 136 V HN 0.936 nan 8.190 nan 0.000 0.424 137 T N 8.340 122.820 114.554 -0.123 0.000 2.749 137 T HA 0.605 4.955 4.350 -0.001 0.000 0.287 137 T C -0.567 173.986 174.700 -0.246 0.000 0.970 137 T CA -0.305 61.694 62.100 -0.168 0.000 0.980 137 T CB 0.869 69.688 68.868 -0.083 0.000 0.924 137 T HN 0.378 nan 8.240 nan 0.000 0.456 138 L N 2.313 123.328 121.223 -0.346 0.000 2.331 138 L HA 0.948 5.288 4.340 -0.001 0.000 0.268 138 L C 0.813 177.593 176.870 -0.149 0.000 1.015 138 L CA -0.518 54.117 54.840 -0.342 0.000 0.807 138 L CB 1.249 43.004 42.059 -0.506 0.000 1.293 138 L HN 0.830 nan 8.230 nan 0.000 0.451 139 G N -1.147 107.700 108.800 0.078 0.000 2.682 139 G HA2 0.571 4.531 3.960 -0.001 0.000 0.290 139 G HA3 0.571 4.531 3.960 -0.001 0.000 0.290 139 G C -2.104 173.045 174.900 0.416 0.000 1.425 139 G CA -0.297 44.973 45.100 0.284 0.000 0.807 139 G HN 0.583 nan 8.290 nan 0.000 0.482 140 c N 0.048 118.864 118.600 0.361 0.000 2.607 140 c HA 0.605 5.174 4.570 -0.001 0.000 0.350 140 c C -0.813 173.361 174.090 0.140 0.000 1.101 140 c CA -0.642 55.785 56.329 0.164 0.000 1.282 140 c CB 0.536 43.001 42.510 -0.074 0.000 1.825 140 c HN 0.793 nan 8.230 nan 0.000 0.460 141 L N 5.826 127.131 121.223 0.136 0.000 2.272 141 L HA 0.720 5.060 4.340 -0.001 0.000 0.289 141 L C -0.564 176.347 176.870 0.068 0.000 1.032 141 L CA 0.193 55.123 54.840 0.150 0.000 0.810 141 L CB 1.353 43.556 42.059 0.240 0.000 1.205 141 L HN 0.473 nan 8.230 nan 0.000 0.422 142 V N 5.930 125.886 119.914 0.070 0.000 2.257 142 V HA 0.388 4.508 4.120 -0.001 0.000 0.269 142 V C 0.043 176.230 176.094 0.155 0.000 1.040 142 V CA -0.655 61.657 62.300 0.019 0.000 0.813 142 V CB 0.653 32.455 31.823 -0.035 0.000 1.065 142 V HN 0.741 nan 8.190 nan 0.000 0.457 143 K N 3.108 123.562 120.400 0.090 0.000 2.182 143 K HA 0.626 4.945 4.320 -0.001 0.000 0.262 143 K C 0.733 177.418 176.600 0.141 0.000 0.957 143 K CA 0.179 56.556 56.287 0.149 0.000 0.842 143 K CB 1.462 34.072 32.500 0.182 0.000 1.099 143 K HN 0.861 nan 8.250 nan 0.000 0.438 144 G N 3.850 112.718 108.800 0.112 0.000 2.370 144 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.295 144 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.295 144 G C -0.836 174.122 174.900 0.096 0.000 1.045 144 G CA 0.910 46.042 45.100 0.052 0.000 1.199 144 G HN 0.650 nan 8.290 nan 0.000 0.513 145 Y N -1.547 118.784 120.300 0.052 0.000 2.598 145 Y HA 0.896 5.446 4.550 -0.001 0.000 0.340 145 Y C -0.533 175.532 175.900 0.274 0.000 1.038 145 Y CA -3.189 54.913 58.100 0.004 0.000 1.100 145 Y CB 1.603 39.879 38.460 -0.307 0.000 1.281 145 Y HN 0.574 nan 8.280 nan 0.000 0.488 146 F N 2.912 123.018 119.950 0.260 0.000 2.652 146 F HA 0.593 5.119 4.527 -0.001 0.000 0.320 146 F C -3.139 172.930 175.800 0.449 0.000 1.115 146 F CA -1.746 56.455 58.000 0.334 0.000 1.053 146 F CB 2.238 41.326 39.000 0.147 0.000 1.297 146 F HN 0.470 nan 8.300 nan 0.000 0.471 147 P HA 0.281 nan 4.420 nan 0.000 0.314 147 P C -1.036 176.305 177.300 0.069 0.000 1.306 147 P CA -0.310 62.413 63.100 -0.628 0.000 0.782 147 P CB 1.391 32.488 31.700 -1.004 0.000 1.337 148 E N 0.268 120.387 120.200 -0.136 0.000 2.390 148 E HA 0.223 4.573 4.350 -0.001 0.000 0.261 148 E C -1.749 174.827 176.600 -0.041 0.000 1.076 148 E CA -0.810 55.537 56.400 -0.089 0.000 0.905 148 E CB 0.011 29.493 29.700 -0.363 0.000 0.984 148 E HN 0.432 nan 8.360 nan 0.000 0.427 149 P HA 0.386 nan 4.420 nan 0.000 0.310 149 P C -1.074 176.241 177.300 0.024 0.000 1.292 149 P CA -0.584 62.525 63.100 0.016 0.000 0.861 149 P CB 1.473 33.155 31.700 -0.031 0.000 1.337 150 V N -4.581 115.280 119.914 -0.089 0.000 2.962 150 V HA 0.760 4.880 4.120 -0.001 0.000 0.313 150 V C -0.545 175.477 176.094 -0.120 0.000 1.099 150 V CA -0.556 61.637 62.300 -0.179 0.000 0.971 150 V CB 1.435 32.961 31.823 -0.495 0.000 1.028 150 V HN 0.490 nan 8.190 nan 0.000 0.430 151 T N 2.418 116.906 114.554 -0.110 0.000 2.807 151 T HA 0.705 5.054 4.350 -0.001 0.000 0.279 151 T C -0.620 174.011 174.700 -0.114 0.000 0.993 151 T CA -0.358 61.691 62.100 -0.085 0.000 0.970 151 T CB 1.488 70.316 68.868 -0.066 0.000 0.950 151 T HN 0.758 nan 8.240 nan 0.000 0.441 152 V N 4.066 123.918 119.914 -0.103 0.000 2.444 152 V HA 0.717 4.837 4.120 -0.001 0.000 0.294 152 V C 0.359 176.367 176.094 -0.143 0.000 1.022 152 V CA -0.831 61.369 62.300 -0.165 0.000 0.850 152 V CB 1.578 33.310 31.823 -0.153 0.000 0.992 152 V HN 1.095 nan 8.190 nan 0.000 0.426 153 T N 0.317 114.740 114.554 -0.220 0.000 2.907 153 T HA 0.772 5.122 4.350 -0.001 0.000 0.290 153 T C -1.452 173.094 174.700 -0.256 0.000 1.066 153 T CA -0.734 61.305 62.100 -0.102 0.000 1.012 153 T CB 2.042 70.890 68.868 -0.034 0.000 1.184 153 T HN 0.428 nan 8.240 nan 0.000 0.522 154 W N 0.567 121.856 121.300 -0.018 0.000 2.656 154 W HA 0.543 5.203 4.660 -0.001 0.000 0.327 154 W C -0.110 176.404 176.519 -0.007 0.000 1.041 154 W CA -0.502 56.835 57.345 -0.013 0.000 1.229 154 W CB 0.980 30.428 29.460 -0.021 0.000 1.397 154 W HN 0.811 nan 8.180 nan 0.000 0.479 155 N N 1.678 120.502 118.700 0.207 0.000 2.716 155 N HA -0.243 4.497 4.740 -0.001 0.000 0.250 155 N C 0.168 175.726 175.510 0.079 0.000 1.033 155 N CA 1.654 54.781 53.050 0.128 0.000 0.727 155 N CB -1.710 36.860 38.487 0.138 0.000 0.950 155 N HN 0.535 nan 8.380 nan 0.000 0.541 156 S N -2.850 112.877 115.700 0.045 0.000 3.533 156 S HA -0.142 4.327 4.470 -0.001 0.000 0.347 156 S C 1.433 176.054 174.600 0.034 0.000 1.101 156 S CA 1.792 60.005 58.200 0.022 0.000 1.009 156 S CB -1.547 61.662 63.200 0.016 0.000 0.916 156 S HN 1.604 nan 8.310 nan 0.000 0.496 157 G N -0.692 108.143 108.800 0.059 0.000 2.241 157 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.244 157 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.244 157 G C 0.883 175.817 174.900 0.057 0.000 0.998 157 G CA 0.620 45.754 45.100 0.057 0.000 0.621 157 G HN 0.917 nan 8.290 nan 0.000 0.519 158 S N -0.634 115.102 115.700 0.060 0.000 2.419 158 S HA 0.057 4.527 4.470 -0.001 0.000 0.235 158 S C 0.923 175.553 174.600 0.050 0.000 1.019 158 S CA 1.204 59.434 58.200 0.049 0.000 0.982 158 S CB 0.036 63.267 63.200 0.052 0.000 0.789 158 S HN 0.506 nan 8.310 nan 0.000 0.490 159 L N 1.900 123.170 121.223 0.078 0.000 2.417 159 L HA 0.406 4.746 4.340 -0.001 0.000 0.258 159 L C 0.633 177.527 176.870 0.041 0.000 1.088 159 L CA -0.011 54.862 54.840 0.054 0.000 0.975 159 L CB 0.189 42.300 42.059 0.086 0.000 1.341 159 L HN -0.062 nan 8.230 nan 0.000 0.431 160 S N -0.422 115.283 115.700 0.008 0.000 2.441 160 S HA 0.072 4.541 4.470 -0.001 0.000 0.224 160 S C 0.909 175.473 174.600 -0.060 0.000 1.043 160 S CA 0.203 58.398 58.200 -0.008 0.000 0.948 160 S CB 0.098 63.294 63.200 -0.006 0.000 0.810 160 S HN 0.593 nan 8.310 nan 0.000 0.504 161 S N 0.294 115.951 115.700 -0.072 0.000 2.565 161 S HA 0.454 4.924 4.470 -0.001 0.000 0.276 161 S C 1.199 175.706 174.600 -0.156 0.000 1.326 161 S CA 0.432 58.570 58.200 -0.102 0.000 1.045 161 S CB 0.400 63.556 63.200 -0.074 0.000 0.918 161 S HN 0.832 nan 8.310 nan 0.000 0.505 162 G N 2.367 111.049 108.800 -0.196 0.000 2.159 162 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.256 162 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.256 162 G C 0.007 174.708 174.900 -0.332 0.000 0.977 162 G CA 0.177 45.133 45.100 -0.240 0.000 0.652 162 G HN 1.008 nan 8.290 nan 0.000 0.531 163 V N 0.366 120.077 119.914 -0.339 0.000 2.465 163 V HA 0.578 4.698 4.120 -0.001 0.000 0.279 163 V C 0.205 176.077 176.094 -0.369 0.000 1.045 163 V CA -0.376 61.747 62.300 -0.295 0.000 0.938 163 V CB 1.373 33.122 31.823 -0.124 0.000 0.986 163 V HN 0.394 nan 8.190 nan 0.000 0.467 164 H N 1.432 120.444 119.070 -0.097 0.000 2.991 164 H HA 0.412 4.967 4.556 -0.001 0.000 0.304 164 H C -0.357 174.790 175.328 -0.302 0.000 1.040 164 H CA -0.344 55.546 56.048 -0.263 0.000 1.410 164 H CB 1.297 30.877 29.762 -0.303 0.000 1.529 164 H HN 0.659 nan 8.280 nan 0.000 0.509 165 T N 4.373 118.836 114.554 -0.152 0.000 2.744 165 T HA 0.258 4.608 4.350 -0.001 0.000 0.291 165 T C -0.149 174.422 174.700 -0.215 0.000 0.957 165 T CA -0.501 61.582 62.100 -0.028 0.000 1.002 165 T CB 0.199 69.101 68.868 0.057 0.000 0.919 165 T HN 0.221 nan 8.240 nan 0.000 0.468 166 F N 3.368 123.390 119.950 0.120 0.000 2.379 166 F HA 0.403 4.930 4.527 -0.001 0.000 0.332 166 F C -1.816 174.037 175.800 0.089 0.000 1.096 166 F CA -2.683 55.373 58.000 0.094 0.000 1.105 166 F CB 0.196 39.245 39.000 0.082 0.000 1.189 166 F HN 0.318 nan 8.300 nan 0.000 0.515 167 P HA 0.082 nan 4.420 nan 0.000 0.265 167 P C -0.801 176.610 177.300 0.185 0.000 1.193 167 P CA -0.099 63.095 63.100 0.156 0.000 0.765 167 P CB 0.463 32.240 31.700 0.128 0.000 0.823 168 A N 3.374 126.292 122.820 0.163 0.000 2.498 168 A HA 0.297 4.617 4.320 -0.001 0.000 0.239 168 A C -0.092 177.629 177.584 0.229 0.000 1.068 168 A CA 0.101 52.261 52.037 0.204 0.000 0.766 168 A CB -0.021 19.068 19.000 0.148 0.000 1.003 168 A HN 0.389 nan 8.150 nan 0.000 0.497 169 V N 3.417 123.475 119.914 0.240 0.000 2.495 169 V HA 0.329 4.449 4.120 -0.001 0.000 0.298 169 V C -0.229 175.965 176.094 0.166 0.000 1.031 169 V CA -0.585 61.828 62.300 0.189 0.000 0.871 169 V CB 1.404 33.293 31.823 0.109 0.000 0.988 169 V HN 0.833 nan 8.190 nan 0.000 0.432 170 L N 5.524 126.802 121.223 0.092 0.000 2.319 170 L HA 0.481 4.820 4.340 -0.001 0.000 0.280 170 L C -0.008 176.771 176.870 -0.151 0.000 1.099 170 L CA 0.345 55.054 54.840 -0.220 0.000 0.828 170 L CB 1.146 43.050 42.059 -0.259 0.000 1.150 170 L HN 0.813 nan 8.230 nan 0.000 0.442 171 Q N 3.345 123.029 119.800 -0.194 0.000 2.508 171 Q HA 0.626 4.965 4.340 -0.001 0.000 0.247 171 Q C 0.497 176.409 176.000 -0.147 0.000 1.047 171 Q CA -0.099 55.632 55.803 -0.121 0.000 0.783 171 Q CB 1.354 30.047 28.738 -0.076 0.000 1.172 171 Q HN 0.770 nan 8.270 nan 0.000 0.515 172 S N 1.600 117.221 115.700 -0.131 0.000 1.991 172 S HA -0.272 4.197 4.470 -0.001 0.000 0.246 172 S C 0.758 175.250 174.600 -0.181 0.000 0.933 172 S CA 1.962 60.085 58.200 -0.128 0.000 1.899 172 S CB -1.255 61.881 63.200 -0.107 0.000 1.228 172 S HN 0.914 nan 8.310 nan 0.000 0.496 173 D N 0.409 120.667 120.400 -0.237 0.000 2.530 173 D HA 0.386 5.026 4.640 -0.001 0.000 0.290 173 D C -0.187 175.884 176.300 -0.383 0.000 1.398 173 D CA -0.098 53.701 54.000 -0.336 0.000 0.848 173 D CB -0.408 40.195 40.800 -0.328 0.000 1.279 173 D HN 0.533 nan 8.370 nan 0.000 0.483 174 L N 0.505 121.535 121.223 -0.321 0.000 2.388 174 L HA 0.539 4.878 4.340 -0.001 0.000 0.264 174 L C -1.149 175.478 176.870 -0.404 0.000 0.998 174 L CA -1.202 53.479 54.840 -0.264 0.000 0.817 174 L CB 1.964 43.941 42.059 -0.137 0.000 1.338 174 L HN -0.193 nan 8.230 nan 0.000 0.414 175 Y N -0.097 119.993 120.300 -0.350 0.000 2.419 175 Y HA 0.580 5.129 4.550 -0.001 0.000 0.328 175 Y C 0.241 175.877 175.900 -0.440 0.000 1.162 175 Y CA -0.473 57.330 58.100 -0.495 0.000 1.174 175 Y CB 2.181 40.109 38.460 -0.886 0.000 1.228 175 Y HN 0.357 nan 8.280 nan 0.000 0.473 176 T N 4.150 118.732 114.554 0.047 0.000 2.916 176 T HA 0.621 4.971 4.350 -0.001 0.000 0.298 176 T C -1.483 173.363 174.700 0.243 0.000 1.031 176 T CA -0.686 61.515 62.100 0.168 0.000 0.993 176 T CB 1.180 70.114 68.868 0.110 0.000 1.045 176 T HN 0.604 nan 8.240 nan 0.000 0.454 177 L N 2.105 123.507 121.223 0.298 0.000 2.415 177 L HA 0.932 5.272 4.340 -0.001 0.000 0.256 177 L C -1.087 175.912 176.870 0.215 0.000 1.010 177 L CA -0.521 54.476 54.840 0.262 0.000 0.826 177 L CB 2.165 44.399 42.059 0.291 0.000 1.405 177 L HN 0.808 nan 8.230 nan 0.000 0.410 178 S N 1.020 116.871 115.700 0.251 0.000 2.618 178 S HA 0.812 5.281 4.470 -0.001 0.000 0.277 178 S C -0.986 173.868 174.600 0.424 0.000 1.138 178 S CA -0.643 57.709 58.200 0.254 0.000 0.844 178 S CB 1.717 65.005 63.200 0.146 0.000 1.127 178 S HN 0.798 nan 8.310 nan 0.000 0.474 179 S N 0.463 116.415 115.700 0.420 0.000 2.546 179 S HA 0.827 5.297 4.470 -0.001 0.000 0.274 179 S C -1.045 173.894 174.600 0.565 0.000 1.121 179 S CA -0.343 58.170 58.200 0.523 0.000 0.887 179 S CB 1.393 64.874 63.200 0.468 0.000 1.094 179 S HN 1.528 nan 8.310 nan 0.000 0.474 180 S N 1.947 117.916 115.700 0.449 0.000 2.568 180 S HA 0.862 5.332 4.470 -0.001 0.000 0.293 180 S C -1.175 173.314 174.600 -0.185 0.000 1.089 180 S CA -0.751 57.558 58.200 0.182 0.000 0.945 180 S CB 1.571 64.924 63.200 0.255 0.000 1.077 180 S HN 1.005 nan 8.310 nan 0.000 0.485 181 V N 1.641 121.229 119.914 -0.544 0.000 2.686 181 V HA 0.688 4.807 4.120 -0.001 0.000 0.306 181 V C -1.077 174.750 176.094 -0.445 0.000 1.065 181 V CA -0.144 61.722 62.300 -0.722 0.000 0.894 181 V CB 2.305 33.242 31.823 -1.477 0.000 1.004 181 V HN 1.138 nan 8.190 nan 0.000 0.424 182 T N 6.235 120.614 114.554 -0.291 0.000 2.770 182 T HA 0.660 5.010 4.350 -0.001 0.000 0.283 182 T C -0.443 174.159 174.700 -0.164 0.000 0.988 182 T CA -0.312 61.678 62.100 -0.184 0.000 0.957 182 T CB 1.227 70.039 68.868 -0.094 0.000 0.930 182 T HN 0.965 nan 8.240 nan 0.000 0.443 183 V N 1.507 121.341 119.914 -0.134 0.000 3.074 183 V HA 0.849 4.968 4.120 -0.001 0.000 0.314 183 V C -2.839 173.243 176.094 -0.018 0.000 1.117 183 V CA -3.265 58.989 62.300 -0.077 0.000 1.014 183 V CB 1.949 33.732 31.823 -0.067 0.000 1.057 183 V HN 0.517 nan 8.190 nan 0.000 0.438 184 P HA 0.178 nan 4.420 nan 0.000 0.275 184 P C 0.904 178.240 177.300 0.060 0.000 1.227 184 P CA 0.256 63.371 63.100 0.024 0.000 0.781 184 P CB 1.492 33.203 31.700 0.018 0.000 0.906 185 S N 1.025 116.767 115.700 0.069 0.000 2.462 185 S HA -0.201 4.269 4.470 -0.001 0.000 0.243 185 S C 2.077 176.727 174.600 0.084 0.000 1.003 185 S CA 1.490 59.751 58.200 0.101 0.000 0.970 185 S CB -1.162 62.084 63.200 0.077 0.000 0.762 185 S HN 0.551 nan 8.310 nan 0.000 0.510 186 S N 1.712 117.447 115.700 0.059 0.000 2.359 186 S HA -0.155 4.314 4.470 -0.001 0.000 0.224 186 S C 1.935 176.571 174.600 0.060 0.000 1.035 186 S CA 2.015 60.241 58.200 0.044 0.000 1.018 186 S CB -1.140 62.080 63.200 0.032 0.000 0.876 186 S HN 0.750 nan 8.310 nan 0.000 0.448 187 T N -0.638 113.966 114.554 0.085 0.000 2.737 187 T HA -0.018 4.331 4.350 -0.001 0.000 0.265 187 T C 0.194 175.011 174.700 0.195 0.000 1.038 187 T CA 1.098 63.267 62.100 0.115 0.000 1.144 187 T CB -0.142 68.789 68.868 0.105 0.000 0.866 187 T HN 0.646 nan 8.240 nan 0.000 0.434 188 W N 1.424 122.725 121.300 0.002 0.000 2.761 188 W HA 0.452 5.112 4.660 -0.001 0.000 0.340 188 W C -2.617 173.907 176.519 0.009 0.000 1.072 188 W CA -2.348 55.002 57.345 0.010 0.000 1.215 188 W CB 1.621 31.087 29.460 0.010 0.000 1.420 188 W HN -0.131 nan 8.180 nan 0.000 0.519 189 P HA -0.055 nan 4.420 nan 0.000 0.253 189 P C 1.379 178.409 177.300 -0.449 0.000 1.260 189 P CA 1.072 63.479 63.100 -1.155 0.000 0.800 189 P CB 0.234 31.144 31.700 -1.317 0.000 1.162 190 S N -1.149 114.437 115.700 -0.189 0.000 2.353 190 S HA -0.127 4.343 4.470 -0.001 0.000 0.222 190 S C 1.039 175.612 174.600 -0.046 0.000 1.035 190 S CA 1.026 59.169 58.200 -0.094 0.000 1.025 190 S CB -0.647 62.532 63.200 -0.036 0.000 0.902 190 S HN 0.048 nan 8.310 nan 0.000 0.440 191 E N 1.071 121.285 120.200 0.022 0.000 2.254 191 E HA 0.481 4.830 4.350 -0.001 0.000 0.258 191 E C -0.688 176.000 176.600 0.146 0.000 1.033 191 E CA -0.578 55.865 56.400 0.072 0.000 0.893 191 E CB 0.408 30.159 29.700 0.085 0.000 1.204 191 E HN 0.184 nan 8.360 nan 0.000 0.425 192 T N 0.722 115.363 114.554 0.144 0.000 2.780 192 T HA 0.345 4.694 4.350 -0.001 0.000 0.294 192 T C -0.273 174.561 174.700 0.224 0.000 0.949 192 T CA -0.369 61.844 62.100 0.189 0.000 1.074 192 T CB 0.370 69.313 68.868 0.125 0.000 0.910 192 T HN 0.058 nan 8.240 nan 0.000 0.501 193 V N 4.691 124.781 119.914 0.292 0.000 2.378 193 V HA 0.445 4.564 4.120 -0.001 0.000 0.288 193 V C 0.112 176.369 176.094 0.271 0.000 1.016 193 V CA -0.687 61.769 62.300 0.261 0.000 0.840 193 V CB 1.793 33.723 31.823 0.179 0.000 0.994 193 V HN 0.950 nan 8.190 nan 0.000 0.431 194 T N 3.757 118.456 114.554 0.241 0.000 2.824 194 T HA 0.357 4.707 4.350 -0.001 0.000 0.282 194 T C -0.278 174.430 174.700 0.014 0.000 0.993 194 T CA -0.379 61.798 62.100 0.129 0.000 0.967 194 T CB 1.250 70.160 68.868 0.070 0.000 0.960 194 T HN 0.908 nan 8.240 nan 0.000 0.441 195 c N 3.993 122.432 118.600 -0.270 0.000 2.295 195 c HA 0.661 5.231 4.570 -0.001 0.000 0.331 195 c C -0.107 173.714 174.090 -0.448 0.000 1.280 195 c CA -1.012 54.844 56.329 -0.789 0.000 1.746 195 c CB -1.236 40.335 42.510 -1.565 0.000 2.328 195 c HN 0.914 nan 8.230 nan 0.000 0.521 196 N N 2.997 121.459 118.700 -0.398 0.000 2.425 196 N HA 0.596 5.335 4.740 -0.001 0.000 0.268 196 N C -1.116 174.244 175.510 -0.249 0.000 0.991 196 N CA -0.567 52.339 53.050 -0.240 0.000 0.931 196 N CB 1.819 40.214 38.487 -0.154 0.000 1.130 196 N HN 0.620 nan 8.380 nan 0.000 0.493 197 V N 1.129 120.921 119.914 -0.203 0.000 2.448 197 V HA 0.776 4.895 4.120 -0.001 0.000 0.295 197 V C -0.307 175.705 176.094 -0.135 0.000 1.025 197 V CA -0.839 61.347 62.300 -0.190 0.000 0.859 197 V CB 1.248 32.945 31.823 -0.211 0.000 0.988 197 V HN 0.792 nan 8.190 nan 0.000 0.431 198 A N 3.130 125.880 122.820 -0.117 0.000 2.343 198 A HA 0.699 5.019 4.320 -0.001 0.000 0.316 198 A C -0.675 176.886 177.584 -0.039 0.000 1.104 198 A CA -0.494 51.501 52.037 -0.071 0.000 0.768 198 A CB 0.795 19.756 19.000 -0.065 0.000 1.213 198 A HN 0.992 nan 8.150 nan 0.000 0.456 199 H N 4.500 123.488 119.070 -0.137 0.000 2.791 199 H HA 0.273 4.828 4.556 -0.001 0.000 0.272 199 H C -2.281 173.002 175.328 -0.076 0.000 1.188 199 H CA -1.920 54.046 56.048 -0.137 0.000 1.436 199 H CB 1.583 31.261 29.762 -0.140 0.000 1.467 199 H HN 0.381 nan 8.280 nan 0.000 0.500 200 P HA -0.223 nan 4.420 nan 0.000 0.214 200 P C 1.452 178.584 177.300 -0.280 0.000 1.169 200 P CA 2.366 65.344 63.100 -0.203 0.000 0.908 200 P CB 0.116 31.721 31.700 -0.158 0.000 0.791 201 A N -0.559 121.983 122.820 -0.464 0.000 2.093 201 A HA -0.203 4.116 4.320 -0.001 0.000 0.222 201 A C 1.987 179.436 177.584 -0.226 0.000 1.162 201 A CA 2.401 54.226 52.037 -0.354 0.000 0.655 201 A CB -1.302 17.467 19.000 -0.386 0.000 0.805 201 A HN 0.398 nan 8.150 nan 0.000 0.461 202 S N -3.219 112.343 115.700 -0.230 0.000 2.701 202 S HA 0.337 4.806 4.470 -0.001 0.000 0.242 202 S C 0.479 175.083 174.600 0.007 0.000 1.025 202 S CA 0.727 58.927 58.200 0.001 0.000 1.016 202 S CB -0.129 63.188 63.200 0.196 0.000 0.977 202 S HN 0.807 nan 8.310 nan 0.000 0.546 203 S N 1.160 116.836 115.700 -0.040 0.000 3.641 203 S HA -0.132 4.338 4.470 -0.001 0.000 0.346 203 S C 0.132 174.732 174.600 0.000 0.000 1.074 203 S CA 1.002 59.188 58.200 -0.024 0.000 1.026 203 S CB -2.397 60.793 63.200 -0.015 0.000 0.908 203 S HN 0.800 nan 8.310 nan 0.000 0.479 204 T N 2.042 116.609 114.554 0.022 0.000 2.875 204 T HA 0.570 4.919 4.350 -0.001 0.000 0.284 204 T C 0.050 174.748 174.700 -0.003 0.000 0.995 204 T CA -0.487 61.629 62.100 0.026 0.000 1.060 204 T CB 1.409 70.317 68.868 0.067 0.000 0.967 204 T HN 0.228 nan 8.240 nan 0.000 0.476 205 K N 2.217 122.604 120.400 -0.021 0.000 2.687 205 K HA 0.521 4.840 4.320 -0.001 0.000 0.249 205 K C -1.486 175.085 176.600 -0.048 0.000 0.994 205 K CA -0.547 55.716 56.287 -0.040 0.000 0.913 205 K CB 1.862 34.342 32.500 -0.034 0.000 1.202 205 K HN 0.327 nan 8.250 nan 0.000 0.460 206 V N 1.707 121.579 119.914 -0.071 0.000 2.628 206 V HA 0.389 4.509 4.120 -0.001 0.000 0.306 206 V C -0.704 175.336 176.094 -0.090 0.000 1.045 206 V CA -0.875 61.380 62.300 -0.075 0.000 0.905 206 V CB 2.015 33.782 31.823 -0.093 0.000 0.997 206 V HN 0.601 nan 8.190 nan 0.000 0.436 207 D N 3.144 123.503 120.400 -0.068 0.000 2.408 207 D HA 0.474 5.114 4.640 -0.001 0.000 0.243 207 D C -0.377 175.891 176.300 -0.055 0.000 1.075 207 D CA -0.449 53.509 54.000 -0.070 0.000 0.832 207 D CB 1.619 42.395 40.800 -0.039 0.000 1.162 207 D HN 0.207 nan 8.370 nan 0.000 0.515 208 K N 2.188 122.542 120.400 -0.076 0.000 2.527 208 K HA 0.224 4.544 4.320 -0.001 0.000 0.240 208 K C -0.190 176.415 176.600 0.010 0.000 0.989 208 K CA -0.556 55.710 56.287 -0.034 0.000 0.985 208 K CB 1.555 34.023 32.500 -0.054 0.000 1.221 208 K HN 0.302 nan 8.250 nan 0.000 0.458 209 K N 3.290 123.723 120.400 0.055 0.000 2.382 209 K HA 0.178 4.497 4.320 -0.001 0.000 0.275 209 K C -0.015 176.680 176.600 0.158 0.000 1.009 209 K CA -0.347 56.008 56.287 0.112 0.000 0.970 209 K CB 0.571 33.136 32.500 0.108 0.000 0.934 209 K HN 0.348 nan 8.250 nan 0.000 0.479 210 I N 5.964 126.672 120.570 0.230 0.000 2.304 210 I HA 0.135 4.305 4.170 -0.001 0.000 0.291 210 I C 0.057 176.449 176.117 0.458 0.000 1.018 210 I CA -0.617 60.846 61.300 0.271 0.000 1.260 210 I CB 0.608 38.696 38.000 0.147 0.000 1.390 210 I HN 0.339 nan 8.210 nan 0.000 0.475 211 V N 5.036 125.174 119.914 0.373 0.000 2.715 211 V HA 0.649 4.769 4.120 -0.001 0.000 0.310 211 V C -2.616 173.697 176.094 0.365 0.000 1.054 211 V CA -2.516 59.982 62.300 0.329 0.000 0.928 211 V CB 1.464 33.388 31.823 0.168 0.000 1.007 211 V HN 0.483 nan 8.190 nan 0.000 0.437 212 P HA 0.183 nan 4.420 nan 0.000 0.262 212 P C -0.339 177.043 177.300 0.137 0.000 1.199 212 P CA -0.017 63.178 63.100 0.159 0.000 0.763 212 P CB 0.135 31.756 31.700 -0.133 0.000 0.790 213 R N 1.759 122.359 120.500 0.166 0.000 2.387 213 R HA 0.078 4.418 4.340 -0.001 0.000 0.321 213 R C 0.233 176.573 176.300 0.066 0.000 1.174 213 R CA -0.031 56.133 56.100 0.107 0.000 1.002 213 R CB -0.312 30.050 30.300 0.103 0.000 1.028 213 R HN 0.283 nan 8.270 nan 0.000 0.482 214 D N 2.595 123.024 120.400 0.047 0.000 2.347 214 D HA -0.047 4.593 4.640 -0.001 0.000 0.215 214 D C 0.107 176.423 176.300 0.026 0.000 0.976 214 D CA 0.437 54.454 54.000 0.028 0.000 0.884 214 D CB 0.339 41.151 40.800 0.019 0.000 0.915 214 D HN 0.719 nan 8.370 nan 0.000 0.526 215 C N 0.000 119.319 119.300 0.032 0.000 2.653 215 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 215 C CA 0.000 59.033 59.018 0.025 0.000 1.963 215 C CB 0.000 27.753 27.740 0.022 0.000 2.134 215 C HN 0.000 nan 8.230 nan 0.000 0.568