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 2ix9_1_B DATA FIRST_RESID 1 DATA SEQUENCE ASTQGISEDL YNRLVEMATI SQAAYADLcN IPSTIIKGEK IYNAQTDING DATA SEQUENCE WILRDDTSKE IITVFRGTGS DTNLQLDTNY TLTPFDTLPQ CNDCEVHGGY DATA SEQUENCE YIGWISVQDQ VESLVKQQAS QYPDYALTVT GHSLGASMAA LTAAQLSATY DATA SEQUENCE DNVRLYTFGE PRSGNQAFAS YMNDAFQVSS PETTQYFRVT HSNDGIPNLP DATA SEQUENCE PAEQGYAHGG VEYWSVDPYS AQNTFVcTGD EVQcCEAQGG QGVNDAHTTY DATA SEQUENCE FGMTSGAcTW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 2 S N 0.570 116.299 115.700 0.047 0.000 2.619 2 S HA 0.853 5.324 4.470 0.002 0.000 0.280 2 S C -0.372 174.334 174.600 0.176 0.000 1.150 2 S CA 0.091 58.359 58.200 0.115 0.000 0.978 2 S CB 1.421 64.703 63.200 0.138 0.000 1.041 2 S HN 2.048 nan 8.310 nan 0.000 0.485 3 T N -0.162 114.495 114.554 0.172 0.000 2.918 3 T HA 0.598 4.949 4.350 0.002 0.000 0.286 3 T C -0.625 174.146 174.700 0.119 0.000 1.026 3 T CA -0.724 61.458 62.100 0.137 0.000 1.031 3 T CB 1.632 70.540 68.868 0.068 0.000 1.046 3 T HN 0.791 nan 8.240 nan 0.000 0.479 4 Q N 0.778 120.554 119.800 -0.039 0.000 2.290 4 Q HA 0.537 4.878 4.340 0.002 0.000 0.259 4 Q C -0.042 175.788 176.000 -0.283 0.000 0.941 4 Q CA -0.120 55.411 55.803 -0.452 0.000 0.912 4 Q CB 0.560 28.933 28.738 -0.607 0.000 1.244 4 Q HN 1.415 nan 8.270 nan 0.000 0.441 5 G N 3.361 111.995 108.800 -0.277 0.000 2.906 5 G HA2 -0.029 3.932 3.960 0.002 0.000 0.686 5 G HA3 -0.029 3.932 3.960 0.002 0.000 0.686 5 G C -0.850 174.052 174.900 0.004 0.000 1.170 5 G CA -0.306 44.715 45.100 -0.130 0.000 0.775 5 G HN 0.862 nan 8.290 nan 0.000 0.630 6 I N -0.941 119.660 120.570 0.052 0.000 3.108 6 I HA 0.917 5.088 4.170 0.002 0.000 0.312 6 I C 0.659 176.819 176.117 0.071 0.000 1.095 6 I CA -0.728 60.645 61.300 0.121 0.000 1.000 6 I CB 2.136 40.277 38.000 0.235 0.000 1.229 6 I HN 1.095 nan 8.210 nan 0.000 0.454 7 S N 1.282 117.030 115.700 0.081 0.000 2.579 7 S HA 0.145 4.616 4.470 0.002 0.000 0.275 7 S C 0.756 175.390 174.600 0.057 0.000 1.345 7 S CA -0.290 57.940 58.200 0.049 0.000 1.031 7 S CB 1.003 64.231 63.200 0.048 0.000 0.892 7 S HN 0.734 nan 8.310 nan 0.000 0.529 8 E N 1.444 121.662 120.200 0.030 0.000 2.110 8 E HA -0.139 4.212 4.350 0.002 0.000 0.193 8 E C 1.300 177.934 176.600 0.057 0.000 0.988 8 E CA 1.256 57.686 56.400 0.050 0.000 0.804 8 E CB -0.432 29.276 29.700 0.013 0.000 0.745 8 E HN 0.731 nan 8.360 nan 0.000 0.458 9 D N 0.690 121.102 120.400 0.019 0.000 2.117 9 D HA -0.143 4.498 4.640 0.002 0.000 0.197 9 D C 2.019 178.295 176.300 -0.041 0.000 0.987 9 D CA 0.538 54.529 54.000 -0.015 0.000 0.829 9 D CB -0.272 40.520 40.800 -0.015 0.000 0.961 9 D HN 0.090 nan 8.370 nan 0.000 0.460 10 L N -0.181 121.033 121.223 -0.016 0.000 2.056 10 L HA -0.140 4.201 4.340 0.002 0.000 0.207 10 L C 2.180 178.994 176.870 -0.093 0.000 1.078 10 L CA 1.490 56.286 54.840 -0.072 0.000 0.749 10 L CB -0.997 41.050 42.059 -0.020 0.000 0.901 10 L HN 0.042 nan 8.230 nan 0.000 0.433 11 Y N 0.695 120.922 120.300 -0.122 0.000 2.114 11 Y HA -0.320 4.232 4.550 0.002 0.000 0.282 11 Y C 2.415 178.155 175.900 -0.268 0.000 1.165 11 Y CA 2.241 60.242 58.100 -0.164 0.000 1.148 11 Y CB -0.420 37.984 38.460 -0.093 0.000 0.972 11 Y HN 0.361 nan 8.280 nan 0.000 0.504 12 N N 0.276 118.870 118.700 -0.177 0.000 2.149 12 N HA -0.198 4.543 4.740 0.002 0.000 0.188 12 N C 1.943 177.232 175.510 -0.368 0.000 1.019 12 N CA 1.526 54.412 53.050 -0.273 0.000 0.857 12 N CB -0.495 37.918 38.487 -0.124 0.000 0.997 12 N HN 0.283 nan 8.380 nan 0.000 0.426 13 R N 1.181 121.484 120.500 -0.328 0.000 2.073 13 R HA 0.077 4.418 4.340 0.002 0.000 0.234 13 R C 2.138 178.143 176.300 -0.493 0.000 1.134 13 R CA 1.005 56.870 56.100 -0.392 0.000 0.952 13 R CB -0.704 29.392 30.300 -0.339 0.000 0.850 13 R HN 0.214 nan 8.270 nan 0.000 0.433 14 L N -0.413 120.542 121.223 -0.447 0.000 2.046 14 L HA -0.155 4.186 4.340 0.002 0.000 0.208 14 L C 2.291 178.856 176.870 -0.508 0.000 1.077 14 L CA 1.128 55.784 54.840 -0.307 0.000 0.747 14 L CB -0.518 41.411 42.059 -0.217 0.000 0.896 14 L HN 0.064 nan 8.230 nan 0.000 0.432 15 V N -0.189 119.177 119.914 -0.913 0.000 2.427 15 V HA -0.265 3.856 4.120 0.002 0.000 0.248 15 V C 2.490 178.231 176.094 -0.588 0.000 1.051 15 V CA 1.797 63.540 62.300 -0.929 0.000 1.048 15 V CB -0.436 30.810 31.823 -0.962 0.000 0.666 15 V HN 0.496 nan 8.190 nan 0.000 0.456 16 E N -0.196 119.707 120.200 -0.494 0.000 2.051 16 E HA -0.238 4.114 4.350 0.002 0.000 0.192 16 E C 2.288 178.635 176.600 -0.422 0.000 0.991 16 E CA 1.476 57.630 56.400 -0.410 0.000 0.799 16 E CB -0.053 29.433 29.700 -0.357 0.000 0.748 16 E HN 0.371 nan 8.360 nan 0.000 0.449 17 M N 0.180 119.529 119.600 -0.420 0.000 2.229 17 M HA -0.050 4.431 4.480 0.002 0.000 0.264 17 M C 2.394 178.398 176.300 -0.493 0.000 1.063 17 M CA 1.188 56.301 55.300 -0.312 0.000 1.114 17 M CB -0.998 31.461 32.600 -0.234 0.000 1.387 17 M HN 0.183 nan 8.290 nan 0.000 0.420 18 A N 0.163 122.452 122.820 -0.885 0.000 1.933 18 A HA -0.137 4.184 4.320 0.002 0.000 0.218 18 A C 2.334 179.423 177.584 -0.824 0.000 1.175 18 A CA 2.232 53.487 52.037 -1.304 0.000 0.628 18 A CB -1.093 17.416 19.000 -0.819 0.000 0.814 18 A HN 0.469 nan 8.150 nan 0.000 0.444 19 T N 0.451 114.578 114.554 -0.711 0.000 2.708 19 T HA -0.124 4.228 4.350 0.002 0.000 0.266 19 T C 1.805 176.094 174.700 -0.686 0.000 1.037 19 T CA 1.628 63.224 62.100 -0.839 0.000 1.146 19 T CB -0.428 68.026 68.868 -0.689 0.000 0.865 19 T HN 0.437 nan 8.240 nan 0.000 0.435 20 I N 1.027 121.320 120.570 -0.461 0.000 2.226 20 I HA -0.160 4.011 4.170 0.002 0.000 0.245 20 I C 2.712 178.681 176.117 -0.248 0.000 1.100 20 I CA 0.902 62.017 61.300 -0.307 0.000 1.374 20 I CB -0.361 37.499 38.000 -0.234 0.000 1.057 20 I HN 0.181 nan 8.210 nan 0.000 0.413 21 S N 0.149 115.690 115.700 -0.266 0.000 2.368 21 S HA -0.178 4.294 4.470 0.002 0.000 0.225 21 S C 1.965 176.498 174.600 -0.113 0.000 1.030 21 S CA 1.119 59.233 58.200 -0.143 0.000 0.999 21 S CB -0.165 62.961 63.200 -0.123 0.000 0.844 21 S HN 0.432 nan 8.310 nan 0.000 0.459 22 Q N 0.653 120.284 119.800 -0.282 0.000 2.187 22 Q HA 0.173 4.514 4.340 0.002 0.000 0.199 22 Q C 2.324 178.394 176.000 0.117 0.000 0.957 22 Q CA 1.047 56.765 55.803 -0.143 0.000 0.857 22 Q CB -0.501 27.934 28.738 -0.505 0.000 0.929 22 Q HN 0.567 nan 8.270 nan 0.000 0.453 23 A N 0.967 123.756 122.820 -0.052 0.000 2.066 23 A HA 0.071 4.393 4.320 0.002 0.000 0.218 23 A C 2.245 179.897 177.584 0.114 0.000 1.157 23 A CA 1.192 53.376 52.037 0.245 0.000 0.670 23 A CB -0.359 18.737 19.000 0.161 0.000 0.804 23 A HN 0.310 nan 8.150 nan 0.000 0.453 24 A N -1.210 121.628 122.820 0.030 0.000 2.076 24 A HA -0.095 4.227 4.320 0.002 0.000 0.220 24 A C 1.812 179.502 177.584 0.177 0.000 1.160 24 A CA 1.290 53.370 52.037 0.071 0.000 0.653 24 A CB -0.781 18.259 19.000 0.066 0.000 0.801 24 A HN 0.633 nan 8.150 nan 0.000 0.455 25 Y N -1.261 119.159 120.300 0.199 0.000 2.561 25 Y HA 0.276 4.827 4.550 0.002 0.000 0.291 25 Y C 1.540 177.547 175.900 0.179 0.000 1.141 25 Y CA 0.771 58.991 58.100 0.199 0.000 1.303 25 Y CB 0.166 38.725 38.460 0.165 0.000 1.015 25 Y HN 0.304 nan 8.280 nan 0.000 0.547 26 A N -0.194 122.803 122.820 0.295 0.000 3.234 26 A HA 0.306 4.628 4.320 0.002 0.000 0.247 26 A C -0.403 177.250 177.584 0.115 0.000 0.938 26 A CA -0.488 51.661 52.037 0.186 0.000 1.039 26 A CB -0.290 18.794 19.000 0.140 0.000 1.197 26 A HN 0.293 nan 8.150 nan 0.000 0.498 27 D N 0.735 121.230 120.400 0.158 0.000 2.701 27 D HA -0.197 4.445 4.640 0.002 0.000 0.235 27 D C 0.457 176.621 176.300 -0.227 0.000 1.155 27 D CA 1.387 55.428 54.000 0.068 0.000 0.649 27 D CB -1.339 39.543 40.800 0.136 0.000 1.050 27 D HN 0.914 nan 8.370 nan 0.000 0.425 28 L N -2.775 118.241 121.223 -0.345 0.000 3.678 28 L HA -0.295 4.046 4.340 0.002 0.000 0.425 28 L C 1.290 178.081 176.870 -0.131 0.000 1.240 28 L CA 0.691 55.317 54.840 -0.355 0.000 0.876 28 L CB -2.311 39.321 42.059 -0.712 0.000 1.766 28 L HN 0.637 nan 8.230 nan 0.000 0.917 29 c N -0.890 117.706 118.600 -0.006 0.000 2.538 29 c HA 0.214 4.785 4.570 0.002 0.000 0.408 29 c C 1.591 175.768 174.090 0.145 0.000 1.421 29 c CA -0.049 56.290 56.329 0.017 0.000 1.642 29 c CB 0.200 42.684 42.510 -0.043 0.000 2.553 29 c HN 0.790 nan 8.230 nan 0.000 0.604 30 N N 0.554 119.289 118.700 0.059 0.000 2.740 30 N HA -0.193 4.549 4.740 0.002 0.000 0.248 30 N C -0.194 175.441 175.510 0.208 0.000 1.062 30 N CA 1.490 54.611 53.050 0.118 0.000 0.704 30 N CB -1.513 36.997 38.487 0.038 0.000 0.968 30 N HN 1.026 nan 8.380 nan 0.000 0.547 31 I N -2.953 117.653 120.570 0.061 0.000 2.886 31 I HA 0.564 4.736 4.170 0.002 0.000 0.299 31 I C -1.505 174.579 176.117 -0.055 0.000 1.044 31 I CA -1.910 59.367 61.300 -0.038 0.000 1.310 31 I CB 0.265 38.191 38.000 -0.123 0.000 1.441 31 I HN -0.208 nan 8.210 nan 0.000 0.578 32 P HA -0.031 nan 4.420 nan 0.000 0.263 32 P C 0.509 177.765 177.300 -0.074 0.000 1.168 32 P CA 0.181 63.230 63.100 -0.084 0.000 0.759 32 P CB 0.518 32.149 31.700 -0.114 0.000 0.782 33 S N 0.065 115.730 115.700 -0.058 0.000 2.555 33 S HA -0.101 4.370 4.470 0.002 0.000 0.230 33 S C 1.362 175.930 174.600 -0.053 0.000 0.978 33 S CA 1.011 59.180 58.200 -0.050 0.000 0.934 33 S CB -1.124 62.052 63.200 -0.039 0.000 0.766 33 S HN 0.590 nan 8.310 nan 0.000 0.533 34 T N -0.203 114.314 114.554 -0.062 0.000 3.160 34 T HA 0.341 4.692 4.350 0.002 0.000 0.257 34 T C 0.478 175.137 174.700 -0.068 0.000 1.147 34 T CA -0.112 61.950 62.100 -0.062 0.000 1.064 34 T CB -0.644 68.181 68.868 -0.073 0.000 0.949 34 T HN 0.426 nan 8.240 nan 0.000 0.526 35 I N 2.153 122.678 120.570 -0.076 0.000 2.359 35 I HA 0.353 4.524 4.170 0.002 0.000 0.294 35 I C -0.228 175.846 176.117 -0.071 0.000 0.987 35 I CA -1.196 60.055 61.300 -0.082 0.000 1.225 35 I CB 1.423 39.360 38.000 -0.104 0.000 1.366 35 I HN 0.052 nan 8.210 nan 0.000 0.466 36 I N 6.179 126.712 120.570 -0.061 0.000 2.331 36 I HA 0.198 4.369 4.170 0.002 0.000 0.292 36 I C 0.296 176.383 176.117 -0.051 0.000 0.998 36 I CA -0.585 60.686 61.300 -0.049 0.000 1.267 36 I CB 1.257 39.237 38.000 -0.034 0.000 1.386 36 I HN 0.581 nan 8.210 nan 0.000 0.476 37 K N 4.818 125.184 120.400 -0.055 0.000 2.339 37 K HA 0.467 4.789 4.320 0.002 0.000 0.286 37 K C 0.369 176.985 176.600 0.026 0.000 1.050 37 K CA -0.186 56.070 56.287 -0.051 0.000 0.956 37 K CB 0.987 33.422 32.500 -0.108 0.000 0.990 37 K HN 0.815 nan 8.250 nan 0.000 0.475 38 G N 2.672 111.518 108.800 0.077 0.000 3.099 38 G HA2 0.176 4.138 3.960 0.002 0.000 0.151 38 G HA3 0.176 4.138 3.960 0.002 0.000 0.151 38 G C -0.776 174.222 174.900 0.162 0.000 1.265 38 G CA -0.464 44.693 45.100 0.095 0.000 0.981 38 G HN 0.607 nan 8.290 nan 0.000 0.601 39 E N 0.621 120.891 120.200 0.117 0.000 2.373 39 E HA 0.201 4.553 4.350 0.002 0.000 0.267 39 E C -0.318 176.314 176.600 0.053 0.000 1.032 39 E CA -0.232 56.217 56.400 0.082 0.000 0.889 39 E CB 1.735 31.462 29.700 0.045 0.000 0.984 39 E HN 0.277 nan 8.360 nan 0.000 0.425 40 K N 2.384 122.749 120.400 -0.057 0.000 2.249 40 K HA 0.237 4.558 4.320 0.002 0.000 0.280 40 K C -0.514 175.957 176.600 -0.214 0.000 1.033 40 K CA -0.154 55.931 56.287 -0.337 0.000 0.946 40 K CB 0.316 32.590 32.500 -0.376 0.000 1.005 40 K HN 0.368 nan 8.250 nan 0.000 0.469 41 I N 5.041 125.450 120.570 -0.268 0.000 2.353 41 I HA 0.288 4.459 4.170 0.002 0.000 0.293 41 I C -0.941 175.158 176.117 -0.030 0.000 0.992 41 I CA -0.742 60.497 61.300 -0.102 0.000 1.268 41 I CB 0.782 38.735 38.000 -0.078 0.000 1.387 41 I HN 0.574 nan 8.210 nan 0.000 0.478 42 Y N 6.963 127.193 120.300 -0.117 0.000 2.480 42 Y HA 0.416 4.967 4.550 0.002 0.000 0.329 42 Y C -1.551 174.318 175.900 -0.051 0.000 1.127 42 Y CA -1.208 56.831 58.100 -0.101 0.000 1.037 42 Y CB 1.534 39.917 38.460 -0.129 0.000 1.320 42 Y HN 0.558 nan 8.280 nan 0.000 0.446 43 N N 3.871 122.158 118.700 -0.689 0.000 2.480 43 N HA 0.453 5.194 4.740 0.002 0.000 0.289 43 N C -0.212 174.752 175.510 -0.909 0.000 1.073 43 N CA 0.456 53.110 53.050 -0.660 0.000 0.885 43 N CB 2.244 40.556 38.487 -0.291 0.000 1.421 43 N HN 0.893 nan 8.380 nan 0.000 0.503 44 A N 2.994 125.275 122.820 -0.899 0.000 2.015 44 A HA -0.115 4.206 4.320 0.002 0.000 0.219 44 A C 1.719 179.185 177.584 -0.197 0.000 1.163 44 A CA 1.162 52.913 52.037 -0.477 0.000 0.646 44 A CB -0.079 18.830 19.000 -0.152 0.000 0.806 44 A HN 0.704 nan 8.150 nan 0.000 0.448 45 Q N -0.312 119.383 119.800 -0.175 0.000 2.079 45 Q HA -0.101 4.240 4.340 0.002 0.000 0.200 45 Q C 2.081 178.042 176.000 -0.066 0.000 0.974 45 Q CA 2.128 57.876 55.803 -0.091 0.000 0.840 45 Q CB -0.818 27.872 28.738 -0.081 0.000 0.898 45 Q HN 0.826 nan 8.270 nan 0.000 0.430 46 T N -2.843 111.659 114.554 -0.088 0.000 3.040 46 T HA 0.075 4.426 4.350 0.002 0.000 0.250 46 T C 0.323 175.016 174.700 -0.012 0.000 1.058 46 T CA 0.435 62.514 62.100 -0.035 0.000 0.988 46 T CB 0.152 69.001 68.868 -0.031 0.000 0.993 46 T HN 0.124 nan 8.240 nan 0.000 0.519 47 D N 0.722 121.088 120.400 -0.057 0.000 2.708 47 D HA -0.142 4.500 4.640 0.002 0.000 0.236 47 D C -0.720 175.619 176.300 0.064 0.000 1.146 47 D CA 0.190 54.202 54.000 0.020 0.000 0.662 47 D CB -1.596 39.260 40.800 0.093 0.000 1.059 47 D HN 0.420 nan 8.370 nan 0.000 0.428 48 I N 1.401 121.978 120.570 0.011 0.000 2.416 48 I HA 0.212 4.383 4.170 0.002 0.000 0.288 48 I C 0.748 176.941 176.117 0.127 0.000 1.051 48 I CA 0.078 61.431 61.300 0.088 0.000 1.375 48 I CB 0.671 38.721 38.000 0.083 0.000 1.407 48 I HN 0.134 nan 8.210 nan 0.000 0.516 49 N N 4.667 123.452 118.700 0.141 0.000 2.314 49 N HA 0.729 5.471 4.740 0.002 0.000 0.294 49 N C -0.127 175.356 175.510 -0.045 0.000 1.029 49 N CA -0.348 52.712 53.050 0.017 0.000 0.845 49 N CB 3.059 41.528 38.487 -0.030 0.000 1.321 49 N HN 0.812 nan 8.380 nan 0.000 0.481 50 G N 0.671 109.298 108.800 -0.289 0.000 2.619 50 G HA2 0.584 4.545 3.960 0.002 0.000 0.305 50 G HA3 0.584 4.545 3.960 0.002 0.000 0.305 50 G C -2.056 172.584 174.900 -0.433 0.000 1.330 50 G CA -0.557 44.378 45.100 -0.276 0.000 0.789 50 G HN 0.388 nan 8.290 nan 0.000 0.487 51 W N -0.582 120.596 121.300 -0.203 0.000 3.118 51 W HA 0.484 5.146 4.660 0.002 0.000 0.328 51 W C -1.167 175.258 176.519 -0.157 0.000 1.239 51 W CA -0.703 56.563 57.345 -0.132 0.000 1.176 51 W CB 2.031 31.436 29.460 -0.092 0.000 1.433 51 W HN 0.220 nan 8.180 nan 0.000 0.562 52 I N 3.431 124.090 120.570 0.148 0.000 2.353 52 I HA 0.455 4.627 4.170 0.002 0.000 0.293 52 I C -0.059 176.106 176.117 0.079 0.000 0.992 52 I CA -0.836 60.507 61.300 0.072 0.000 1.268 52 I CB 0.665 38.694 38.000 0.048 0.000 1.387 52 I HN 0.162 nan 8.210 nan 0.000 0.478 53 L N 5.920 127.157 121.223 0.024 0.000 2.371 53 L HA 0.652 4.993 4.340 0.002 0.000 0.262 53 L C -0.163 176.688 176.870 -0.031 0.000 1.006 53 L CA -0.859 53.972 54.840 -0.015 0.000 0.818 53 L CB 2.746 44.773 42.059 -0.053 0.000 1.354 53 L HN 0.508 nan 8.230 nan 0.000 0.415 54 R N 0.679 121.148 120.500 -0.052 0.000 2.628 54 R HA 0.343 4.685 4.340 0.002 0.000 0.288 54 R C -1.841 174.427 176.300 -0.055 0.000 0.980 54 R CA -0.586 55.477 56.100 -0.060 0.000 0.891 54 R CB 1.975 32.183 30.300 -0.154 0.000 1.188 54 R HN 0.604 nan 8.270 nan 0.000 0.450 55 D N 2.579 122.954 120.400 -0.040 0.000 2.453 55 D HA 0.132 4.774 4.640 0.002 0.000 0.238 55 D C -0.328 175.921 176.300 -0.084 0.000 1.088 55 D CA -0.294 53.662 54.000 -0.072 0.000 0.854 55 D CB 1.478 42.214 40.800 -0.105 0.000 1.076 55 D HN 0.515 nan 8.370 nan 0.000 0.533 56 D N 2.076 122.456 120.400 -0.033 0.000 2.363 56 D HA -0.044 4.597 4.640 0.002 0.000 0.220 56 D C 1.259 177.508 176.300 -0.085 0.000 0.994 56 D CA 0.656 54.661 54.000 0.008 0.000 0.890 56 D CB 0.691 41.538 40.800 0.080 0.000 0.906 56 D HN 0.400 nan 8.370 nan 0.000 0.530 57 T N -0.122 114.370 114.554 -0.104 0.000 2.901 57 T HA -0.078 4.273 4.350 0.002 0.000 0.252 57 T C 2.106 176.716 174.700 -0.150 0.000 1.035 57 T CA 1.119 63.158 62.100 -0.102 0.000 1.142 57 T CB 0.023 68.845 68.868 -0.076 0.000 0.869 57 T HN 0.160 nan 8.240 nan 0.000 0.442 58 S N 0.881 116.476 115.700 -0.175 0.000 2.562 58 S HA 0.093 4.564 4.470 0.002 0.000 0.221 58 S C 0.431 174.853 174.600 -0.296 0.000 0.975 58 S CA -0.069 58.018 58.200 -0.189 0.000 0.918 58 S CB -0.316 62.792 63.200 -0.154 0.000 0.772 58 S HN 0.322 nan 8.310 nan 0.000 0.531 59 K N 1.638 121.729 120.400 -0.515 0.000 3.372 59 K HA -0.153 4.168 4.320 0.002 0.000 0.272 59 K C -0.453 175.684 176.600 -0.771 0.000 1.037 59 K CA 1.296 56.892 56.287 -1.152 0.000 0.777 59 K CB -2.410 29.589 32.500 -0.835 0.000 1.347 59 K HN 0.985 nan 8.250 nan 0.000 0.460 60 E N -0.312 119.663 120.200 -0.375 0.000 2.383 60 E HA 0.637 4.989 4.350 0.002 0.000 0.275 60 E C -0.720 175.943 176.600 0.105 0.000 0.918 60 E CA -1.150 55.230 56.400 -0.035 0.000 0.764 60 E CB 1.675 31.347 29.700 -0.048 0.000 1.252 60 E HN 0.156 nan 8.360 nan 0.000 0.449 61 I N 2.657 123.297 120.570 0.117 0.000 2.330 61 I HA 0.342 4.513 4.170 0.002 0.000 0.289 61 I C -0.480 175.654 176.117 0.028 0.000 1.001 61 I CA -0.723 60.610 61.300 0.055 0.000 1.193 61 I CB 1.002 39.024 38.000 0.037 0.000 1.345 61 I HN 0.414 nan 8.210 nan 0.000 0.461 62 I N 5.600 126.174 120.570 0.007 0.000 2.354 62 I HA 0.306 4.477 4.170 0.002 0.000 0.292 62 I C -0.101 176.016 176.117 0.001 0.000 0.989 62 I CA -0.278 61.026 61.300 0.006 0.000 1.188 62 I CB 1.701 39.685 38.000 -0.026 0.000 1.342 62 I HN 0.457 nan 8.210 nan 0.000 0.457 63 T N 5.991 120.549 114.554 0.006 0.000 2.758 63 T HA 0.398 4.749 4.350 0.002 0.000 0.285 63 T C -0.550 174.088 174.700 -0.104 0.000 0.981 63 T CA -0.401 61.662 62.100 -0.061 0.000 0.965 63 T CB 1.577 70.428 68.868 -0.027 0.000 0.927 63 T HN 0.323 nan 8.240 nan 0.000 0.448 64 V N 5.150 124.962 119.914 -0.170 0.000 2.604 64 V HA 0.736 4.857 4.120 0.002 0.000 0.305 64 V C -1.576 174.346 176.094 -0.286 0.000 1.043 64 V CA -0.949 61.292 62.300 -0.099 0.000 0.888 64 V CB 1.027 32.856 31.823 0.009 0.000 0.995 64 V HN 0.791 nan 8.190 nan 0.000 0.429 65 F N 5.444 125.459 119.950 0.109 0.000 2.443 65 F HA 0.602 5.131 4.527 0.002 0.000 0.335 65 F C 0.561 176.369 175.800 0.014 0.000 1.104 65 F CA -0.560 57.483 58.000 0.072 0.000 1.013 65 F CB 1.423 40.449 39.000 0.044 0.000 1.136 65 F HN 0.416 nan 8.300 nan 0.000 0.470 66 R N 1.597 122.182 120.500 0.142 0.000 2.491 66 R HA 0.343 4.684 4.340 0.002 0.000 0.283 66 R C 0.663 176.895 176.300 -0.114 0.000 1.072 66 R CA -0.050 55.970 56.100 -0.133 0.000 1.048 66 R CB 0.473 30.713 30.300 -0.100 0.000 0.983 66 R HN 0.920 nan 8.270 nan 0.000 0.450 67 G N 1.636 110.256 108.800 -0.299 0.000 2.479 67 G HA2 -0.055 3.906 3.960 0.002 0.000 0.275 67 G HA3 -0.055 3.906 3.960 0.002 0.000 0.275 67 G C -0.607 174.442 174.900 0.249 0.000 1.421 67 G CA -0.476 44.673 45.100 0.081 0.000 1.059 67 G HN 0.592 nan 8.290 nan 0.000 0.535 68 T N 0.048 114.844 114.554 0.403 0.000 2.829 68 T HA 0.400 4.752 4.350 0.002 0.000 0.293 68 T C 1.049 175.995 174.700 0.410 0.000 0.970 68 T CA 0.938 63.244 62.100 0.344 0.000 1.168 68 T CB 0.873 69.911 68.868 0.283 0.000 0.911 68 T HN 0.779 nan 8.240 nan 0.000 0.535 69 G N 1.873 110.853 108.800 0.301 0.000 4.165 69 G HA2 0.459 4.420 3.960 0.002 0.000 0.287 69 G HA3 0.459 4.420 3.960 0.002 0.000 0.287 69 G C -0.040 174.974 174.900 0.190 0.000 1.019 69 G CA -0.120 45.146 45.100 0.277 0.000 0.806 69 G HN 0.872 nan 8.290 nan 0.000 0.447 70 S N -1.411 114.389 115.700 0.166 0.000 2.578 70 S HA 0.333 4.804 4.470 0.002 0.000 0.272 70 S C -0.398 174.270 174.600 0.113 0.000 1.145 70 S CA -0.519 57.757 58.200 0.128 0.000 0.835 70 S CB 1.514 64.786 63.200 0.121 0.000 1.104 70 S HN -0.176 nan 8.310 nan 0.000 0.458 71 D N 1.685 122.139 120.400 0.090 0.000 2.182 71 D HA -0.015 4.626 4.640 0.002 0.000 0.201 71 D C 1.754 178.097 176.300 0.072 0.000 0.986 71 D CA 1.961 56.006 54.000 0.075 0.000 0.847 71 D CB -0.555 40.279 40.800 0.058 0.000 0.942 71 D HN 0.676 nan 8.370 nan 0.000 0.467 72 T N 0.433 115.031 114.554 0.073 0.000 2.684 72 T HA -0.152 4.200 4.350 0.002 0.000 0.267 72 T C 1.664 176.415 174.700 0.084 0.000 1.036 72 T CA 1.270 63.410 62.100 0.067 0.000 1.148 72 T CB -0.447 68.457 68.868 0.060 0.000 0.863 72 T HN 0.295 nan 8.240 nan 0.000 0.436 73 N N 0.649 119.414 118.700 0.109 0.000 2.149 73 N HA -0.080 4.661 4.740 0.002 0.000 0.188 73 N C 1.718 177.316 175.510 0.146 0.000 1.019 73 N CA 0.630 53.764 53.050 0.140 0.000 0.857 73 N CB -0.222 38.367 38.487 0.168 0.000 0.997 73 N HN 0.117 nan 8.380 nan 0.000 0.426 74 L N 1.750 123.048 121.223 0.125 0.000 2.131 74 L HA -0.165 4.176 4.340 0.002 0.000 0.210 74 L C 2.365 179.282 176.870 0.079 0.000 1.092 74 L CA 1.524 56.431 54.840 0.111 0.000 0.759 74 L CB -0.539 41.575 42.059 0.091 0.000 0.903 74 L HN 0.184 nan 8.230 nan 0.000 0.435 75 Q N -0.955 118.884 119.800 0.064 0.000 2.124 75 Q HA -0.193 4.148 4.340 0.002 0.000 0.202 75 Q C 2.171 178.197 176.000 0.043 0.000 0.977 75 Q CA 1.780 57.605 55.803 0.038 0.000 0.850 75 Q CB -0.090 28.668 28.738 0.033 0.000 0.901 75 Q HN 0.595 nan 8.270 nan 0.000 0.429 76 L N 0.349 121.618 121.223 0.077 0.000 2.005 76 L HA -0.187 4.155 4.340 0.002 0.000 0.207 76 L C 2.169 179.068 176.870 0.047 0.000 1.072 76 L CA 1.059 55.948 54.840 0.081 0.000 0.744 76 L CB -0.629 41.517 42.059 0.146 0.000 0.895 76 L HN 0.223 nan 8.230 nan 0.000 0.433 77 D N 0.118 120.591 120.400 0.122 0.000 2.149 77 D HA -0.191 4.451 4.640 0.002 0.000 0.194 77 D C 1.969 178.392 176.300 0.204 0.000 1.001 77 D CA 2.176 56.267 54.000 0.153 0.000 0.849 77 D CB -0.094 40.843 40.800 0.228 0.000 0.939 77 D HN 0.406 nan 8.370 nan 0.000 0.449 78 T N -2.131 112.475 114.554 0.088 0.000 3.188 78 T HA 0.022 4.373 4.350 0.002 0.000 0.250 78 T C 0.508 175.070 174.700 -0.229 0.000 1.077 78 T CA -0.515 61.533 62.100 -0.086 0.000 0.967 78 T CB -0.102 68.695 68.868 -0.118 0.000 1.006 78 T HN -0.174 nan 8.240 nan 0.000 0.552 79 N N 1.207 119.853 118.700 -0.090 0.000 2.558 79 N HA 0.122 4.863 4.740 0.002 0.000 0.233 79 N C -0.590 174.766 175.510 -0.257 0.000 1.038 79 N CA -0.914 52.045 53.050 -0.152 0.000 0.934 79 N CB 0.106 38.542 38.487 -0.084 0.000 1.175 79 N HN 0.162 nan 8.380 nan 0.000 0.512 80 Y N 1.000 121.065 120.300 -0.391 0.000 2.495 80 Y HA 0.186 4.737 4.550 0.003 0.000 0.293 80 Y C 0.618 176.421 175.900 -0.161 0.000 1.186 80 Y CA -0.429 57.413 58.100 -0.430 0.000 1.266 80 Y CB -0.876 37.415 38.460 -0.281 0.000 1.101 80 Y HN 0.235 nan 8.280 nan 0.000 0.517 81 T N 2.822 117.370 114.554 -0.011 0.000 2.769 81 T HA 0.170 4.521 4.350 0.002 0.000 0.293 81 T C 0.558 175.256 174.700 -0.003 0.000 0.931 81 T CA -0.176 61.928 62.100 0.006 0.000 1.139 81 T CB 0.207 69.063 68.868 -0.020 0.000 0.881 81 T HN 0.072 nan 8.240 nan 0.000 0.532 82 L N 4.512 125.726 121.223 -0.014 0.000 2.455 82 L HA 0.285 4.626 4.340 0.002 0.000 0.272 82 L C 1.070 177.864 176.870 -0.127 0.000 1.174 82 L CA -0.010 54.757 54.840 -0.122 0.000 0.869 82 L CB 0.325 42.245 42.059 -0.232 0.000 1.130 82 L HN 0.743 nan 8.230 nan 0.000 0.474 83 T N 1.409 115.857 114.554 -0.177 0.000 2.921 83 T HA 0.501 4.853 4.350 0.002 0.000 0.297 83 T C -2.718 171.789 174.700 -0.321 0.000 1.013 83 T CA -2.309 59.653 62.100 -0.230 0.000 0.990 83 T CB 2.000 70.718 68.868 -0.250 0.000 1.023 83 T HN 0.131 nan 8.240 nan 0.000 0.447 84 P HA 0.105 nan 4.420 nan 0.000 0.264 84 P C -0.593 176.539 177.300 -0.280 0.000 1.183 84 P CA -0.363 62.615 63.100 -0.202 0.000 0.763 84 P CB 0.098 31.723 31.700 -0.125 0.000 0.807 85 F N 3.699 123.458 119.950 -0.319 0.000 2.659 85 F HA 0.089 4.617 4.527 0.002 0.000 0.360 85 F C 0.757 176.553 175.800 -0.005 0.000 1.218 85 F CA -0.228 57.643 58.000 -0.216 0.000 1.317 85 F CB -0.864 38.017 39.000 -0.197 0.000 1.697 85 F HN 0.212 nan 8.300 nan 0.000 0.637 86 D N 0.166 120.565 120.400 -0.001 0.000 2.348 86 D HA -0.126 4.515 4.640 0.002 0.000 0.216 86 D C 2.381 178.665 176.300 -0.026 0.000 0.970 86 D CA 1.319 55.320 54.000 0.002 0.000 0.889 86 D CB 0.036 40.868 40.800 0.055 0.000 0.912 86 D HN 0.482 nan 8.370 nan 0.000 0.524 87 T N -1.347 113.181 114.554 -0.043 0.000 2.962 87 T HA -0.109 4.242 4.350 0.002 0.000 0.270 87 T C 0.982 175.556 174.700 -0.211 0.000 1.088 87 T CA 0.340 62.383 62.100 -0.095 0.000 1.127 87 T CB 0.107 69.004 68.868 0.050 0.000 0.883 87 T HN -0.008 nan 8.240 nan 0.000 0.493 88 L N 2.689 123.652 121.223 -0.434 0.000 2.529 88 L HA 0.455 4.796 4.340 0.002 0.000 0.246 88 L C -2.158 174.599 176.870 -0.188 0.000 1.394 88 L CA -2.180 52.474 54.840 -0.310 0.000 0.906 88 L CB 1.730 43.542 42.059 -0.412 0.000 1.170 88 L HN -0.193 nan 8.230 nan 0.000 0.501 89 P HA -0.170 nan 4.420 nan 0.000 0.223 89 P C 0.732 178.015 177.300 -0.030 0.000 1.151 89 P CA 0.881 63.950 63.100 -0.053 0.000 0.787 89 P CB 0.180 31.861 31.700 -0.032 0.000 0.788 90 Q N -0.766 119.019 119.800 -0.024 0.000 2.437 90 Q HA -0.082 4.260 4.340 0.002 0.000 0.210 90 Q C 0.968 176.974 176.000 0.010 0.000 0.972 90 Q CA 0.448 56.264 55.803 0.021 0.000 0.903 90 Q CB -1.792 26.988 28.738 0.069 0.000 0.967 90 Q HN 0.193 nan 8.270 nan 0.000 0.486 91 C N 3.614 122.835 119.300 -0.133 0.000 2.459 91 C HA 0.250 4.712 4.460 0.002 0.000 0.358 91 C C 0.334 175.321 174.990 -0.004 0.000 1.162 91 C CA -0.916 57.971 59.018 -0.218 0.000 1.559 91 C CB -2.059 25.502 27.740 -0.298 0.000 2.132 91 C HN 0.354 nan 8.230 nan 0.000 0.536 92 N N 3.978 122.715 118.700 0.061 0.000 2.431 92 N HA 0.114 4.855 4.740 0.002 0.000 0.265 92 N C 0.465 176.005 175.510 0.050 0.000 1.184 92 N CA 0.838 53.921 53.050 0.055 0.000 0.943 92 N CB 0.290 38.816 38.487 0.066 0.000 1.080 92 N HN 0.696 nan 8.380 nan 0.000 0.477 93 D N 1.168 121.584 120.400 0.027 0.000 3.012 93 D HA -0.201 4.440 4.640 0.002 0.000 0.222 93 D C -0.614 175.696 176.300 0.016 0.000 1.167 93 D CA 0.536 54.544 54.000 0.013 0.000 0.854 93 D CB -1.845 38.961 40.800 0.011 0.000 1.107 93 D HN 0.412 nan 8.370 nan 0.000 0.421 94 C N 1.209 120.535 119.300 0.043 0.000 2.593 94 C HA 0.404 4.866 4.460 0.002 0.000 0.409 94 C C 0.966 175.939 174.990 -0.029 0.000 1.304 94 C CA -0.355 58.700 59.018 0.061 0.000 2.007 94 C CB 0.468 28.310 27.740 0.170 0.000 2.614 94 C HN 0.096 nan 8.230 nan 0.000 0.585 95 E N 0.963 121.092 120.200 -0.117 0.000 2.317 95 E HA 0.654 5.005 4.350 0.002 0.000 0.270 95 E C -1.012 175.373 176.600 -0.359 0.000 0.885 95 E CA -0.578 55.688 56.400 -0.223 0.000 0.760 95 E CB 2.138 31.712 29.700 -0.209 0.000 1.227 95 E HN 0.583 nan 8.360 nan 0.000 0.434 96 V N -1.476 118.203 119.914 -0.392 0.000 3.074 96 V HA 0.406 4.527 4.120 0.002 0.000 0.314 96 V C 0.061 176.118 176.094 -0.062 0.000 1.117 96 V CA -1.029 61.039 62.300 -0.386 0.000 1.014 96 V CB 1.729 33.141 31.823 -0.686 0.000 1.057 96 V HN 0.796 nan 8.190 nan 0.000 0.438 97 H N 1.378 120.483 119.070 0.059 0.000 3.192 97 H HA 0.031 4.588 4.556 0.002 0.000 0.295 97 H C 1.361 176.735 175.328 0.076 0.000 0.943 97 H CA 1.294 57.446 56.048 0.174 0.000 1.416 97 H CB 1.317 31.178 29.762 0.166 0.000 1.434 97 H HN 1.052 nan 8.280 nan 0.000 0.565 98 G N 3.879 112.671 108.800 -0.013 0.000 2.422 98 G HA2 -0.240 3.722 3.960 0.002 0.000 0.218 98 G HA3 -0.240 3.722 3.960 0.002 0.000 0.218 98 G C 1.675 176.677 174.900 0.169 0.000 1.146 98 G CA 0.520 45.663 45.100 0.073 0.000 0.769 98 G HN 0.705 nan 8.290 nan 0.000 0.547 99 G N -0.041 108.827 108.800 0.113 0.000 2.404 99 G HA2 -0.143 3.818 3.960 0.002 0.000 0.215 99 G HA3 -0.143 3.818 3.960 0.002 0.000 0.215 99 G C 1.589 176.607 174.900 0.196 0.000 1.174 99 G CA 0.741 45.911 45.100 0.117 0.000 0.780 99 G HN 0.536 nan 8.290 nan 0.000 0.537 100 Y N -1.354 119.182 120.300 0.392 0.000 2.293 100 Y HA -0.073 4.478 4.550 0.002 0.000 0.291 100 Y C 2.518 178.551 175.900 0.222 0.000 1.137 100 Y CA 0.726 58.913 58.100 0.144 0.000 1.202 100 Y CB -0.215 38.206 38.460 -0.066 0.000 0.990 100 Y HN 0.233 nan 8.280 nan 0.000 0.537 101 Y N 0.764 121.232 120.300 0.281 0.000 2.181 101 Y HA -0.241 4.310 4.550 0.002 0.000 0.288 101 Y C 2.062 178.118 175.900 0.260 0.000 1.146 101 Y CA 1.150 59.425 58.100 0.291 0.000 1.164 101 Y CB -0.507 38.084 38.460 0.217 0.000 0.982 101 Y HN 0.038 nan 8.280 nan 0.000 0.515 102 I N -0.444 120.247 120.570 0.201 0.000 2.226 102 I HA -0.257 3.915 4.170 0.002 0.000 0.245 102 I C 2.666 178.792 176.117 0.015 0.000 1.100 102 I CA 1.358 62.690 61.300 0.053 0.000 1.374 102 I CB -1.009 37.044 38.000 0.088 0.000 1.057 102 I HN 0.351 nan 8.210 nan 0.000 0.413 103 G N 0.689 109.550 108.800 0.103 0.000 2.459 103 G HA2 -0.301 3.660 3.960 0.002 0.000 0.217 103 G HA3 -0.301 3.660 3.960 0.002 0.000 0.217 103 G C 1.537 176.478 174.900 0.069 0.000 1.183 103 G CA 0.642 45.795 45.100 0.088 0.000 0.776 103 G HN 0.608 nan 8.290 nan 0.000 0.552 104 W N 2.237 123.481 121.300 -0.094 0.000 2.333 104 W HA -0.194 4.467 4.660 0.002 0.000 0.316 104 W C 2.441 178.864 176.519 -0.159 0.000 1.215 104 W CA 1.834 59.105 57.345 -0.123 0.000 1.278 104 W CB -0.168 29.257 29.460 -0.058 0.000 1.154 104 W HN 0.354 nan 8.180 nan 0.000 0.486 105 I N 1.051 121.278 120.570 -0.571 0.000 2.454 105 I HA -0.218 3.953 4.170 0.002 0.000 0.254 105 I C 2.392 178.240 176.117 -0.448 0.000 1.156 105 I CA 1.975 62.857 61.300 -0.696 0.000 1.433 105 I CB -1.100 36.549 38.000 -0.585 0.000 1.082 105 I HN -0.007 nan 8.210 nan 0.000 0.432 106 S N 1.731 117.259 115.700 -0.288 0.000 2.474 106 S HA -0.057 4.415 4.470 0.002 0.000 0.235 106 S C 1.600 176.083 174.600 -0.196 0.000 0.997 106 S CA 0.920 59.001 58.200 -0.199 0.000 0.949 106 S CB -0.474 62.649 63.200 -0.129 0.000 0.766 106 S HN 0.609 nan 8.310 nan 0.000 0.517 107 V N -2.503 117.271 119.914 -0.233 0.000 3.398 107 V HA 0.334 4.455 4.120 0.002 0.000 0.298 107 V C 1.962 177.893 176.094 -0.272 0.000 1.496 107 V CA 0.296 62.501 62.300 -0.158 0.000 1.044 107 V CB -0.571 31.262 31.823 0.017 0.000 0.880 107 V HN 0.409 nan 8.190 nan 0.000 0.443 108 Q N 1.440 120.853 119.800 -0.644 0.000 2.062 108 Q HA -0.311 4.031 4.340 0.002 0.000 0.209 108 Q C 1.742 177.537 176.000 -0.343 0.000 0.996 108 Q CA 2.913 58.166 55.803 -0.915 0.000 0.859 108 Q CB -0.124 27.846 28.738 -1.281 0.000 0.920 108 Q HN 0.683 nan 8.270 nan 0.000 0.415 109 D N -0.124 120.123 120.400 -0.255 0.000 2.144 109 D HA -0.174 4.467 4.640 0.002 0.000 0.200 109 D C 1.811 178.080 176.300 -0.052 0.000 0.978 109 D CA 1.118 55.048 54.000 -0.117 0.000 0.833 109 D CB -0.275 40.461 40.800 -0.107 0.000 0.961 109 D HN 0.427 nan 8.370 nan 0.000 0.470 110 Q N 0.557 120.323 119.800 -0.058 0.000 2.050 110 Q HA -0.134 4.207 4.340 0.002 0.000 0.202 110 Q C 2.091 178.112 176.000 0.035 0.000 0.980 110 Q CA 1.260 57.056 55.803 -0.012 0.000 0.840 110 Q CB 0.080 28.807 28.738 -0.019 0.000 0.898 110 Q HN 0.086 nan 8.270 nan 0.000 0.424 111 V N 1.333 121.287 119.914 0.067 0.000 2.261 111 V HA -0.272 3.849 4.120 0.002 0.000 0.246 111 V C 2.076 178.265 176.094 0.158 0.000 1.047 111 V CA 2.290 64.682 62.300 0.153 0.000 1.015 111 V CB -0.644 31.367 31.823 0.314 0.000 0.642 111 V HN 0.425 nan 8.190 nan 0.000 0.446 112 E N -0.007 120.287 120.200 0.156 0.000 2.118 112 E HA -0.186 4.166 4.350 0.002 0.000 0.195 112 E C 2.422 179.107 176.600 0.142 0.000 0.992 112 E CA 1.566 58.077 56.400 0.185 0.000 0.804 112 E CB -0.203 29.596 29.700 0.165 0.000 0.741 112 E HN 0.518 nan 8.360 nan 0.000 0.458 113 S N 0.834 116.587 115.700 0.089 0.000 2.355 113 S HA -0.087 4.385 4.470 0.002 0.000 0.222 113 S C 2.026 176.671 174.600 0.074 0.000 1.031 113 S CA 0.727 58.969 58.200 0.071 0.000 0.993 113 S CB -0.128 63.096 63.200 0.040 0.000 0.859 113 S HN 0.177 nan 8.310 nan 0.000 0.453 114 L N 0.988 122.253 121.223 0.069 0.000 2.046 114 L HA -0.083 4.258 4.340 0.002 0.000 0.208 114 L C 2.335 179.246 176.870 0.069 0.000 1.077 114 L CA 0.885 55.762 54.840 0.061 0.000 0.747 114 L CB -0.722 41.367 42.059 0.049 0.000 0.896 114 L HN 0.197 nan 8.230 nan 0.000 0.432 115 V N 0.106 120.070 119.914 0.083 0.000 2.307 115 V HA -0.303 3.818 4.120 0.002 0.000 0.245 115 V C 2.570 178.711 176.094 0.079 0.000 1.045 115 V CA 1.945 64.280 62.300 0.060 0.000 1.024 115 V CB -0.552 31.307 31.823 0.059 0.000 0.651 115 V HN 0.445 nan 8.190 nan 0.000 0.449 116 K N -0.224 120.268 120.400 0.153 0.000 2.063 116 K HA -0.281 4.040 4.320 0.002 0.000 0.208 116 K C 2.355 179.029 176.600 0.123 0.000 1.048 116 K CA 1.833 58.238 56.287 0.197 0.000 0.928 116 K CB -0.241 32.366 32.500 0.177 0.000 0.713 116 K HN 0.404 nan 8.250 nan 0.000 0.442 117 Q N 0.587 120.441 119.800 0.089 0.000 2.002 117 Q HA -0.215 4.127 4.340 0.002 0.000 0.204 117 Q C 2.062 178.104 176.000 0.070 0.000 0.988 117 Q CA 1.740 57.583 55.803 0.065 0.000 0.843 117 Q CB -0.133 28.638 28.738 0.056 0.000 0.908 117 Q HN 0.430 nan 8.270 nan 0.000 0.420 118 Q N -0.281 119.570 119.800 0.086 0.000 2.084 118 Q HA -0.070 4.272 4.340 0.002 0.000 0.202 118 Q C 1.978 178.063 176.000 0.141 0.000 0.978 118 Q CA 1.430 57.314 55.803 0.136 0.000 0.844 118 Q CB -0.382 28.412 28.738 0.094 0.000 0.898 118 Q HN 0.468 nan 8.270 nan 0.000 0.426 119 A N 1.274 124.142 122.820 0.079 0.000 1.902 119 A HA -0.183 4.138 4.320 0.002 0.000 0.217 119 A C 2.374 180.009 177.584 0.085 0.000 1.181 119 A CA 2.070 54.151 52.037 0.072 0.000 0.623 119 A CB -0.582 18.436 19.000 0.030 0.000 0.818 119 A HN 0.495 nan 8.150 nan 0.000 0.443 120 S N -0.741 115.003 115.700 0.075 0.000 2.402 120 S HA -0.224 4.248 4.470 0.002 0.000 0.229 120 S C 1.986 176.552 174.600 -0.057 0.000 1.021 120 S CA 1.368 59.588 58.200 0.033 0.000 0.974 120 S CB -0.363 62.857 63.200 0.034 0.000 0.800 120 S HN 0.699 nan 8.310 nan 0.000 0.484 121 Q N -0.083 119.647 119.800 -0.117 0.000 2.269 121 Q HA 0.073 4.414 4.340 0.002 0.000 0.201 121 Q C -0.383 175.196 176.000 -0.701 0.000 0.946 121 Q CA 0.698 56.279 55.803 -0.369 0.000 0.877 121 Q CB 0.145 28.663 28.738 -0.366 0.000 0.963 121 Q HN 0.770 nan 8.270 nan 0.000 0.472 122 Y N -0.139 120.040 120.300 -0.202 0.000 2.562 122 Y HA 0.317 4.869 4.550 0.002 0.000 0.363 122 Y C -1.959 173.845 175.900 -0.160 0.000 0.991 122 Y CA -2.200 55.681 58.100 -0.365 0.000 1.121 122 Y CB 1.285 39.193 38.460 -0.919 0.000 1.159 122 Y HN 0.182 nan 8.280 nan 0.000 0.651 123 P HA -0.156 nan 4.420 nan 0.000 0.222 123 P C 0.705 178.095 177.300 0.150 0.000 1.147 123 P CA 1.526 64.682 63.100 0.094 0.000 0.790 123 P CB 0.401 32.138 31.700 0.061 0.000 0.780 124 D N -2.301 118.218 120.400 0.200 0.000 2.323 124 D HA -0.116 4.526 4.640 0.002 0.000 0.209 124 D C 0.490 176.990 176.300 0.332 0.000 0.973 124 D CA 0.245 54.390 54.000 0.242 0.000 0.874 124 D CB -0.914 40.032 40.800 0.243 0.000 0.930 124 D HN 0.108 nan 8.370 nan 0.000 0.521 125 Y N 1.691 122.047 120.300 0.093 0.000 2.346 125 Y HA 0.428 4.979 4.550 0.002 0.000 0.330 125 Y C 1.111 177.035 175.900 0.039 0.000 1.178 125 Y CA -1.882 56.251 58.100 0.056 0.000 1.331 125 Y CB 0.484 38.967 38.460 0.038 0.000 1.253 125 Y HN -0.038 nan 8.280 nan 0.000 0.529 126 A N 4.063 126.962 122.820 0.131 0.000 2.425 126 A HA 0.433 4.754 4.320 0.002 0.000 0.242 126 A C -0.512 177.127 177.584 0.091 0.000 1.077 126 A CA -0.441 51.653 52.037 0.096 0.000 0.781 126 A CB -0.119 18.922 19.000 0.068 0.000 1.020 126 A HN 0.752 nan 8.150 nan 0.000 0.494 127 L N 1.984 123.248 121.223 0.068 0.000 2.287 127 L HA 0.416 4.757 4.340 0.002 0.000 0.287 127 L C -0.109 176.822 176.870 0.103 0.000 1.022 127 L CA -0.225 54.639 54.840 0.040 0.000 0.814 127 L CB 1.594 43.621 42.059 -0.053 0.000 1.217 127 L HN 0.693 nan 8.230 nan 0.000 0.420 128 T N 2.598 117.216 114.554 0.107 0.000 2.829 128 T HA 0.627 4.978 4.350 0.002 0.000 0.280 128 T C -0.303 174.485 174.700 0.148 0.000 0.999 128 T CA -0.445 61.755 62.100 0.167 0.000 0.983 128 T CB 2.292 71.256 68.868 0.160 0.000 0.968 128 T HN 0.194 nan 8.240 nan 0.000 0.446 129 V N 2.167 122.189 119.914 0.180 0.000 2.656 129 V HA 0.853 4.975 4.120 0.002 0.000 0.307 129 V C 0.064 176.277 176.094 0.197 0.000 1.051 129 V CA -0.658 61.740 62.300 0.164 0.000 0.893 129 V CB 1.976 33.894 31.823 0.158 0.000 0.999 129 V HN 0.965 nan 8.190 nan 0.000 0.426 130 T N 1.813 116.488 114.554 0.202 0.000 2.843 130 T HA 0.884 5.235 4.350 0.002 0.000 0.302 130 T C -0.491 174.361 174.700 0.253 0.000 1.232 130 T CA 0.256 62.502 62.100 0.243 0.000 1.009 130 T CB 1.979 71.000 68.868 0.255 0.000 1.254 130 T HN 1.493 nan 8.240 nan 0.000 0.504 131 G N 1.258 110.231 108.800 0.289 0.000 2.338 131 G HA2 0.403 4.365 3.960 0.002 0.000 0.295 131 G HA3 0.403 4.365 3.960 0.002 0.000 0.295 131 G C -2.077 173.017 174.900 0.324 0.000 1.461 131 G CA -0.682 44.576 45.100 0.264 0.000 0.817 131 G HN 0.929 nan 8.290 nan 0.000 0.556 132 H N 0.369 119.524 119.070 0.142 0.000 2.495 132 H HA 0.670 5.227 4.556 0.002 0.000 0.348 132 H C 0.796 176.206 175.328 0.137 0.000 1.113 132 H CA 0.678 56.801 56.048 0.125 0.000 1.195 132 H CB 1.889 31.720 29.762 0.114 0.000 1.521 132 H HN 1.159 nan 8.280 nan 0.000 0.509 133 S N 2.654 118.142 115.700 -0.353 0.000 4.116 133 S HA -0.327 4.145 4.470 0.002 0.000 0.623 133 S C 1.658 176.183 174.600 -0.125 0.000 1.933 133 S CA 1.371 59.470 58.200 -0.168 0.000 4.224 133 S CB -1.425 61.722 63.200 -0.089 0.000 0.208 133 S HN 0.747 nan 8.310 nan 0.000 0.527 134 L N 1.876 123.068 121.223 -0.053 0.000 2.081 134 L HA 0.037 4.378 4.340 0.002 0.000 0.212 134 L C 2.346 179.042 176.870 -0.290 0.000 1.080 134 L CA 2.538 57.232 54.840 -0.243 0.000 0.754 134 L CB -1.057 41.053 42.059 0.085 0.000 0.893 134 L HN 0.717 nan 8.230 nan 0.000 0.433 135 G N -1.060 107.698 108.800 -0.070 0.000 2.432 135 G HA2 -0.242 3.719 3.960 0.002 0.000 0.219 135 G HA3 -0.242 3.719 3.960 0.002 0.000 0.219 135 G C 1.591 176.488 174.900 -0.004 0.000 1.135 135 G CA 0.678 45.795 45.100 0.028 0.000 0.767 135 G HN 0.607 nan 8.290 nan 0.000 0.550 136 A N 0.748 123.533 122.820 -0.058 0.000 1.873 136 A HA 0.058 4.379 4.320 0.002 0.000 0.215 136 A C 2.697 180.179 177.584 -0.171 0.000 1.186 136 A CA 2.152 54.157 52.037 -0.053 0.000 0.616 136 A CB -0.610 18.362 19.000 -0.046 0.000 0.823 136 A HN 0.287 nan 8.150 nan 0.000 0.442 137 S N -0.435 115.047 115.700 -0.363 0.000 2.383 137 S HA -0.117 4.354 4.470 0.002 0.000 0.227 137 S C 2.051 176.408 174.600 -0.404 0.000 1.026 137 S CA 1.496 59.425 58.200 -0.452 0.000 0.981 137 S CB -0.314 62.308 63.200 -0.964 0.000 0.818 137 S HN 0.453 nan 8.310 nan 0.000 0.472 138 M N 1.366 120.684 119.600 -0.469 0.000 2.108 138 M HA -0.073 4.408 4.480 0.002 0.000 0.261 138 M C 2.496 178.470 176.300 -0.544 0.000 1.066 138 M CA 1.495 56.444 55.300 -0.587 0.000 1.107 138 M CB -1.651 30.398 32.600 -0.920 0.000 1.356 138 M HN 0.380 nan 8.290 nan 0.000 0.406 139 A N 0.221 122.908 122.820 -0.222 0.000 1.908 139 A HA -0.037 4.285 4.320 0.002 0.000 0.218 139 A C 2.450 179.965 177.584 -0.116 0.000 1.181 139 A CA 2.280 54.344 52.037 0.045 0.000 0.627 139 A CB -0.934 18.146 19.000 0.133 0.000 0.818 139 A HN 0.490 nan 8.150 nan 0.000 0.445 140 A N -0.684 122.019 122.820 -0.196 0.000 1.877 140 A HA 0.000 4.322 4.320 0.002 0.000 0.216 140 A C 2.030 179.525 177.584 -0.149 0.000 1.186 140 A CA 1.726 53.624 52.037 -0.232 0.000 0.620 140 A CB -0.596 18.326 19.000 -0.131 0.000 0.822 140 A HN 0.394 nan 8.150 nan 0.000 0.443 141 L N -0.242 120.835 121.223 -0.244 0.000 2.046 141 L HA -0.128 4.214 4.340 0.002 0.000 0.208 141 L C 2.747 179.250 176.870 -0.612 0.000 1.077 141 L CA 2.364 56.937 54.840 -0.445 0.000 0.747 141 L CB -1.236 40.427 42.059 -0.661 0.000 0.896 141 L HN 0.366 nan 8.230 nan 0.000 0.432 142 T N -0.588 113.625 114.554 -0.568 0.000 2.708 142 T HA -0.195 4.157 4.350 0.002 0.000 0.266 142 T C 1.973 176.664 174.700 -0.015 0.000 1.037 142 T CA 1.400 63.297 62.100 -0.339 0.000 1.146 142 T CB -0.409 68.561 68.868 0.169 0.000 0.865 142 T HN 0.418 nan 8.240 nan 0.000 0.435 143 A N 1.479 124.315 122.820 0.026 0.000 1.908 143 A HA 0.102 4.423 4.320 0.002 0.000 0.218 143 A C 2.645 180.425 177.584 0.327 0.000 1.181 143 A CA 1.962 54.094 52.037 0.159 0.000 0.627 143 A CB -1.175 17.784 19.000 -0.069 0.000 0.818 143 A HN 0.512 nan 8.150 nan 0.000 0.445 144 A N -0.862 122.108 122.820 0.251 0.000 1.865 144 A HA -0.267 4.054 4.320 0.002 0.000 0.217 144 A C 2.182 180.008 177.584 0.402 0.000 1.191 144 A CA 2.296 54.591 52.037 0.430 0.000 0.623 144 A CB -0.672 18.636 19.000 0.514 0.000 0.826 144 A HN 0.560 nan 8.150 nan 0.000 0.444 145 Q N -0.245 119.726 119.800 0.285 0.000 2.050 145 Q HA -0.076 4.265 4.340 0.002 0.000 0.202 145 Q C 1.930 178.106 176.000 0.293 0.000 0.980 145 Q CA 1.784 57.752 55.803 0.275 0.000 0.840 145 Q CB -0.455 28.478 28.738 0.324 0.000 0.898 145 Q HN 0.657 nan 8.270 nan 0.000 0.424 146 L N 0.290 121.705 121.223 0.320 0.000 2.127 146 L HA -0.192 4.149 4.340 0.002 0.000 0.211 146 L C 2.468 179.544 176.870 0.342 0.000 1.089 146 L CA 1.351 56.427 54.840 0.393 0.000 0.757 146 L CB -0.765 41.518 42.059 0.374 0.000 0.899 146 L HN 0.375 nan 8.230 nan 0.000 0.434 147 S N 0.059 115.912 115.700 0.255 0.000 2.440 147 S HA -0.158 4.313 4.470 0.002 0.000 0.238 147 S C 1.991 176.640 174.600 0.082 0.000 1.010 147 S CA 0.885 59.138 58.200 0.088 0.000 0.972 147 S CB -0.289 62.852 63.200 -0.098 0.000 0.774 147 S HN 0.371 nan 8.310 nan 0.000 0.501 148 A N 0.610 123.521 122.820 0.151 0.000 2.123 148 A HA 0.192 4.514 4.320 0.002 0.000 0.214 148 A C 2.165 179.764 177.584 0.026 0.000 1.152 148 A CA 1.301 53.406 52.037 0.113 0.000 0.728 148 A CB -0.596 18.496 19.000 0.153 0.000 0.814 148 A HN 0.565 nan 8.150 nan 0.000 0.464 149 T N -2.079 112.464 114.554 -0.017 0.000 3.018 149 T HA 0.264 4.616 4.350 0.002 0.000 0.246 149 T C -0.324 174.173 174.700 -0.339 0.000 1.026 149 T CA 0.404 62.360 62.100 -0.239 0.000 1.081 149 T CB -0.023 68.589 68.868 -0.427 0.000 0.970 149 T HN 0.362 nan 8.240 nan 0.000 0.475 150 Y N 2.015 122.346 120.300 0.052 0.000 2.393 150 Y HA 0.349 4.901 4.550 0.002 0.000 0.341 150 Y C 0.682 176.588 175.900 0.010 0.000 0.988 150 Y CA -1.543 56.584 58.100 0.045 0.000 1.078 150 Y CB 1.228 39.732 38.460 0.073 0.000 1.203 150 Y HN 0.058 nan 8.280 nan 0.000 0.453 151 D N -0.868 119.624 120.400 0.154 0.000 2.348 151 D HA -0.092 4.550 4.640 0.002 0.000 0.211 151 D C -0.003 176.327 176.300 0.050 0.000 0.998 151 D CA 0.460 54.493 54.000 0.056 0.000 0.873 151 D CB -0.169 40.651 40.800 0.034 0.000 0.925 151 D HN 0.511 nan 8.370 nan 0.000 0.524 152 N N 0.789 119.552 118.700 0.104 0.000 2.699 152 N HA 0.135 4.877 4.740 0.002 0.000 0.317 152 N C -0.968 174.609 175.510 0.112 0.000 1.661 152 N CA -0.580 52.526 53.050 0.093 0.000 0.979 152 N CB 0.449 38.997 38.487 0.101 0.000 1.329 152 N HN -0.072 nan 8.380 nan 0.000 0.497 153 V N 0.985 120.969 119.914 0.116 0.000 2.439 153 V HA 0.527 4.649 4.120 0.002 0.000 0.282 153 V C 0.076 176.375 176.094 0.342 0.000 1.039 153 V CA -0.640 61.786 62.300 0.210 0.000 0.913 153 V CB 0.836 32.811 31.823 0.253 0.000 0.983 153 V HN 0.296 nan 8.190 nan 0.000 0.460 154 R N 3.781 124.461 120.500 0.300 0.000 2.750 154 R HA 0.815 5.157 4.340 0.002 0.000 0.281 154 R C -1.364 174.998 176.300 0.104 0.000 0.972 154 R CA -0.677 55.571 56.100 0.245 0.000 0.912 154 R CB 1.840 32.287 30.300 0.244 0.000 1.187 154 R HN 0.559 nan 8.270 nan 0.000 0.464 155 L N 2.028 123.162 121.223 -0.149 0.000 2.409 155 L HA 0.529 4.871 4.340 0.002 0.000 0.272 155 L C -1.833 174.912 176.870 -0.209 0.000 0.980 155 L CA -0.598 54.089 54.840 -0.255 0.000 0.826 155 L CB 1.289 42.875 42.059 -0.788 0.000 1.268 155 L HN 0.593 nan 8.230 nan 0.000 0.407 156 Y N 2.885 123.211 120.300 0.043 0.000 2.332 156 Y HA 0.636 5.187 4.550 0.002 0.000 0.326 156 Y C 0.325 176.112 175.900 -0.189 0.000 0.978 156 Y CA -0.636 57.455 58.100 -0.016 0.000 1.205 156 Y CB 2.042 40.515 38.460 0.021 0.000 1.131 156 Y HN 0.661 nan 8.280 nan 0.000 0.462 157 T N -0.239 114.178 114.554 -0.229 0.000 2.912 157 T HA 0.805 5.156 4.350 0.002 0.000 0.288 157 T C -1.058 173.210 174.700 -0.720 0.000 1.030 157 T CA -0.748 61.191 62.100 -0.269 0.000 1.020 157 T CB 1.169 70.017 68.868 -0.034 0.000 1.056 157 T HN 0.224 nan 8.240 nan 0.000 0.480 158 F N 0.485 120.422 119.950 -0.021 0.000 2.507 158 F HA 0.630 5.158 4.527 0.002 0.000 0.328 158 F C 1.184 176.792 175.800 -0.321 0.000 1.136 158 F CA -0.474 57.367 58.000 -0.264 0.000 0.930 158 F CB 1.868 40.622 39.000 -0.409 0.000 1.166 158 F HN 1.090 nan 8.300 nan 0.000 0.436 159 G N 1.674 110.410 108.800 -0.106 0.000 2.273 159 G HA2 -0.302 3.659 3.960 0.002 0.000 0.280 159 G HA3 -0.302 3.659 3.960 0.002 0.000 0.280 159 G C -0.006 174.974 174.900 0.134 0.000 1.047 159 G CA 0.079 45.282 45.100 0.172 0.000 0.869 159 G HN 0.730 nan 8.290 nan 0.000 0.502 160 E N 0.678 120.919 120.200 0.069 0.000 2.324 160 E HA 0.317 4.668 4.350 0.002 0.000 0.271 160 E C -1.680 175.009 176.600 0.149 0.000 1.028 160 E CA -1.869 54.565 56.400 0.057 0.000 0.890 160 E CB 0.907 30.641 29.700 0.057 0.000 1.004 160 E HN 0.224 nan 8.360 nan 0.000 0.431 161 P HA -0.037 nan 4.420 nan 0.000 0.272 161 P C -0.822 176.578 177.300 0.167 0.000 1.248 161 P CA 0.164 63.327 63.100 0.104 0.000 0.799 161 P CB 0.431 32.171 31.700 0.067 0.000 0.997 162 R N 0.638 121.099 120.500 -0.065 0.000 2.351 162 R HA 0.142 4.484 4.340 0.002 0.000 0.318 162 R C 0.836 177.216 176.300 0.134 0.000 1.055 162 R CA 0.210 56.203 56.100 -0.179 0.000 0.968 162 R CB -0.180 29.928 30.300 -0.319 0.000 0.974 162 R HN 0.450 nan 8.270 nan 0.000 0.439 163 S N 1.083 116.926 115.700 0.239 0.000 2.528 163 S HA 0.127 4.598 4.470 0.002 0.000 0.219 163 S C 0.778 175.538 174.600 0.266 0.000 0.985 163 S CA 0.510 58.870 58.200 0.267 0.000 0.914 163 S CB 0.690 64.030 63.200 0.233 0.000 0.776 163 S HN 0.879 nan 8.310 nan 0.000 0.526 164 G N 1.556 110.547 108.800 0.318 0.000 2.490 164 G HA2 0.355 4.317 3.960 0.002 0.000 0.308 164 G HA3 0.355 4.317 3.960 0.002 0.000 0.308 164 G C -1.535 173.343 174.900 -0.038 0.000 1.286 164 G CA -0.814 44.315 45.100 0.049 0.000 0.825 164 G HN 0.245 nan 8.290 nan 0.000 0.479 165 N N -0.819 117.808 118.700 -0.122 0.000 2.405 165 N HA 0.274 5.016 4.740 0.002 0.000 0.269 165 N C 1.077 176.600 175.510 0.021 0.000 1.249 165 N CA -0.347 52.622 53.050 -0.135 0.000 0.974 165 N CB 0.853 39.227 38.487 -0.189 0.000 1.204 165 N HN 0.463 nan 8.380 nan 0.000 0.565 166 Q N -0.237 119.562 119.800 -0.002 0.000 2.124 166 Q HA 0.033 4.374 4.340 0.002 0.000 0.202 166 Q C 1.789 177.822 176.000 0.056 0.000 0.977 166 Q CA 2.245 58.064 55.803 0.026 0.000 0.850 166 Q CB -0.859 27.883 28.738 0.007 0.000 0.901 166 Q HN 0.746 nan 8.270 nan 0.000 0.429 167 A N -0.394 122.463 122.820 0.063 0.000 1.908 167 A HA -0.174 4.148 4.320 0.002 0.000 0.218 167 A C 1.976 179.666 177.584 0.177 0.000 1.181 167 A CA 1.515 53.611 52.037 0.100 0.000 0.627 167 A CB -0.990 18.057 19.000 0.079 0.000 0.818 167 A HN 0.547 nan 8.150 nan 0.000 0.445 168 F N 0.924 120.883 119.950 0.014 0.000 2.113 168 F HA 0.004 4.533 4.527 0.002 0.000 0.297 168 F C 2.545 178.405 175.800 0.100 0.000 1.103 168 F CA 0.896 58.911 58.000 0.026 0.000 1.248 168 F CB -0.695 38.250 39.000 -0.092 0.000 0.999 168 F HN 0.247 nan 8.300 nan 0.000 0.475 169 A N -0.551 122.266 122.820 -0.005 0.000 1.908 169 A HA -0.204 4.118 4.320 0.002 0.000 0.218 169 A C 2.398 179.962 177.584 -0.033 0.000 1.181 169 A CA 2.235 54.236 52.037 -0.061 0.000 0.627 169 A CB -1.302 17.715 19.000 0.028 0.000 0.818 169 A HN 0.436 nan 8.150 nan 0.000 0.445 170 S N -2.042 113.670 115.700 0.022 0.000 2.383 170 S HA -0.123 4.349 4.470 0.002 0.000 0.227 170 S C 1.792 176.417 174.600 0.042 0.000 1.026 170 S CA 1.280 59.498 58.200 0.030 0.000 0.981 170 S CB -0.526 62.701 63.200 0.045 0.000 0.818 170 S HN 0.687 nan 8.310 nan 0.000 0.472 171 Y N 2.172 122.449 120.300 -0.039 0.000 2.114 171 Y HA -0.182 4.370 4.550 0.002 0.000 0.284 171 Y C 2.282 178.159 175.900 -0.038 0.000 1.143 171 Y CA 1.577 59.664 58.100 -0.021 0.000 1.135 171 Y CB -0.274 38.202 38.460 0.027 0.000 0.980 171 Y HN 0.107 nan 8.280 nan 0.000 0.499 172 M N 0.380 119.991 119.600 0.018 0.000 2.108 172 M HA -0.251 4.230 4.480 0.002 0.000 0.261 172 M C 1.715 178.103 176.300 0.147 0.000 1.066 172 M CA 1.492 56.831 55.300 0.065 0.000 1.107 172 M CB -1.388 31.136 32.600 -0.127 0.000 1.356 172 M HN 0.367 nan 8.290 nan 0.000 0.406 173 N N 0.893 119.620 118.700 0.046 0.000 2.188 173 N HA -0.132 4.609 4.740 0.002 0.000 0.184 173 N C 1.276 176.781 175.510 -0.009 0.000 1.018 173 N CA 1.225 54.295 53.050 0.034 0.000 0.858 173 N CB -0.409 38.070 38.487 -0.013 0.000 0.989 173 N HN 0.331 nan 8.380 nan 0.000 0.426 174 D N 0.681 121.034 120.400 -0.079 0.000 2.097 174 D HA -0.016 4.626 4.640 0.002 0.000 0.197 174 D C 1.823 178.002 176.300 -0.201 0.000 0.984 174 D CA 1.137 55.054 54.000 -0.138 0.000 0.826 174 D CB -0.387 40.303 40.800 -0.183 0.000 0.973 174 D HN 0.211 nan 8.370 nan 0.000 0.460 175 A N -0.088 122.548 122.820 -0.307 0.000 1.930 175 A HA -0.102 4.220 4.320 0.002 0.000 0.217 175 A C 1.437 178.693 177.584 -0.548 0.000 1.175 175 A CA 0.916 52.665 52.037 -0.480 0.000 0.627 175 A CB -0.607 18.020 19.000 -0.622 0.000 0.815 175 A HN 0.202 nan 8.150 nan 0.000 0.443 176 F N -0.244 119.638 119.950 -0.113 0.000 2.684 176 F HA 0.242 4.770 4.527 0.003 0.000 0.298 176 F C 0.444 176.194 175.800 -0.083 0.000 1.120 176 F CA 0.022 57.975 58.000 -0.078 0.000 1.332 176 F CB -0.136 38.835 39.000 -0.049 0.000 0.986 176 F HN 0.273 nan 8.300 nan 0.000 0.524 177 Q N -0.784 119.020 119.800 0.006 0.000 2.453 177 Q HA -0.189 4.152 4.340 0.002 0.000 0.294 177 Q C 1.017 177.007 176.000 -0.017 0.000 1.295 177 Q CA 0.284 56.076 55.803 -0.018 0.000 0.853 177 Q CB -1.990 26.735 28.738 -0.022 0.000 1.193 177 Q HN 0.347 nan 8.270 nan 0.000 0.461 178 V N -0.138 119.768 119.914 -0.012 0.000 3.141 178 V HA -0.190 3.931 4.120 0.002 0.000 0.265 178 V C 2.189 178.246 176.094 -0.060 0.000 1.126 178 V CA 1.889 64.157 62.300 -0.054 0.000 1.141 178 V CB -0.048 31.738 31.823 -0.062 0.000 0.743 178 V HN 0.717 nan 8.190 nan 0.000 0.492 179 S N -1.045 114.629 115.700 -0.043 0.000 2.469 179 S HA -0.055 4.416 4.470 0.002 0.000 0.238 179 S C 1.019 175.599 174.600 -0.034 0.000 0.998 179 S CA 0.972 59.149 58.200 -0.039 0.000 0.957 179 S CB -0.081 63.101 63.200 -0.030 0.000 0.764 179 S HN 0.477 nan 8.310 nan 0.000 0.514 180 S N 0.716 116.398 115.700 -0.029 0.000 2.541 180 S HA 0.588 5.059 4.470 0.002 0.000 0.280 180 S C -2.633 171.961 174.600 -0.010 0.000 1.112 180 S CA -1.570 56.620 58.200 -0.016 0.000 0.925 180 S CB 1.766 64.966 63.200 -0.001 0.000 1.067 180 S HN -0.058 nan 8.310 nan 0.000 0.479 181 P HA 0.007 nan 4.420 nan 0.000 0.222 181 P C 0.566 177.928 177.300 0.103 0.000 1.147 181 P CA 0.879 64.015 63.100 0.060 0.000 0.790 181 P CB 0.161 31.903 31.700 0.070 0.000 0.780 182 E N -1.039 119.203 120.200 0.071 0.000 2.204 182 E HA -0.098 4.253 4.350 0.002 0.000 0.194 182 E C 1.761 178.403 176.600 0.071 0.000 0.989 182 E CA 1.728 58.174 56.400 0.077 0.000 0.824 182 E CB -0.900 28.833 29.700 0.054 0.000 0.756 182 E HN 0.396 nan 8.360 nan 0.000 0.477 183 T N -3.909 110.671 114.554 0.042 0.000 2.990 183 T HA 0.090 4.441 4.350 0.002 0.000 0.250 183 T C 1.156 175.859 174.700 0.006 0.000 1.041 183 T CA -0.047 62.071 62.100 0.030 0.000 1.010 183 T CB -0.043 68.831 68.868 0.011 0.000 1.003 183 T HN -0.047 nan 8.240 nan 0.000 0.499 184 T N 2.174 116.700 114.554 -0.045 0.000 2.934 184 T HA 0.060 4.411 4.350 0.002 0.000 0.306 184 T C 0.558 175.079 174.700 -0.298 0.000 1.042 184 T CA 0.310 62.307 62.100 -0.171 0.000 1.145 184 T CB 0.520 69.221 68.868 -0.279 0.000 0.982 184 T HN 0.462 nan 8.240 nan 0.000 0.544 185 Q N 2.426 122.121 119.800 -0.175 0.000 2.179 185 Q HA 0.178 4.519 4.340 0.002 0.000 0.213 185 Q C -1.062 174.821 176.000 -0.194 0.000 0.833 185 Q CA -0.245 55.522 55.803 -0.062 0.000 0.990 185 Q CB 0.714 29.589 28.738 0.229 0.000 1.132 185 Q HN 0.653 nan 8.270 nan 0.000 0.493 186 Y N 0.343 120.250 120.300 -0.656 0.000 2.332 186 Y HA 0.383 4.935 4.550 0.002 0.000 0.326 186 Y C -1.821 173.671 175.900 -0.681 0.000 0.978 186 Y CA -2.460 55.261 58.100 -0.632 0.000 1.205 186 Y CB 0.258 38.404 38.460 -0.524 0.000 1.131 186 Y HN -0.089 nan 8.280 nan 0.000 0.462 187 F N 5.851 125.784 119.950 -0.029 0.000 2.325 187 F HA 0.475 5.003 4.527 0.002 0.000 0.369 187 F C 0.567 176.347 175.800 -0.033 0.000 1.095 187 F CA -0.641 57.318 58.000 -0.068 0.000 1.082 187 F CB 1.016 39.798 39.000 -0.364 0.000 1.289 187 F HN 0.352 nan 8.300 nan 0.000 0.462 188 R N 3.470 123.986 120.500 0.027 0.000 2.408 188 R HA 0.494 4.835 4.340 0.002 0.000 0.308 188 R C -1.260 175.083 176.300 0.071 0.000 1.210 188 R CA -0.260 55.796 56.100 -0.073 0.000 1.115 188 R CB 0.331 30.415 30.300 -0.360 0.000 1.127 188 R HN 0.470 nan 8.270 nan 0.000 0.523 189 V N 4.243 124.176 119.914 0.031 0.000 2.465 189 V HA 0.307 4.428 4.120 0.002 0.000 0.279 189 V C 0.546 176.851 176.094 0.350 0.000 1.045 189 V CA -0.390 62.050 62.300 0.233 0.000 0.938 189 V CB 1.369 33.305 31.823 0.189 0.000 0.986 189 V HN 0.874 nan 8.190 nan 0.000 0.467 190 T N 0.735 115.583 114.554 0.490 0.000 2.907 190 T HA 0.564 4.916 4.350 0.002 0.000 0.290 190 T C -0.869 174.167 174.700 0.559 0.000 1.066 190 T CA -0.697 61.747 62.100 0.574 0.000 1.012 190 T CB 2.052 71.135 68.868 0.359 0.000 1.184 190 T HN 0.810 nan 8.240 nan 0.000 0.522 191 H N 0.584 119.782 119.070 0.213 0.000 2.924 191 H HA 0.453 5.010 4.556 0.002 0.000 0.333 191 H C 0.404 175.767 175.328 0.059 0.000 0.979 191 H CA 0.251 56.202 56.048 -0.161 0.000 1.326 191 H CB 1.655 30.841 29.762 -0.960 0.000 1.600 191 H HN 1.069 nan 8.280 nan 0.000 0.520 192 S N 3.846 119.427 115.700 -0.198 0.000 4.054 192 S HA -0.348 4.123 4.470 0.002 0.000 0.618 192 S C 0.872 175.579 174.600 0.179 0.000 2.026 192 S CA 1.800 59.892 58.200 -0.181 0.000 4.205 192 S CB -1.223 61.557 63.200 -0.701 0.000 0.233 192 S HN 1.006 nan 8.310 nan 0.000 0.612 193 N N 2.074 120.778 118.700 0.007 0.000 2.378 193 N HA 0.203 4.944 4.740 0.002 0.000 0.243 193 N C -0.458 175.087 175.510 0.059 0.000 1.137 193 N CA 0.402 53.489 53.050 0.061 0.000 0.862 193 N CB -0.592 37.917 38.487 0.037 0.000 1.116 193 N HN 0.583 nan 8.380 nan 0.000 0.499 194 D N 0.462 120.915 120.400 0.089 0.000 2.658 194 D HA -0.037 4.605 4.640 0.002 0.000 0.230 194 D C 1.221 177.599 176.300 0.131 0.000 1.118 194 D CA 0.543 54.654 54.000 0.185 0.000 0.848 194 D CB 0.685 41.690 40.800 0.342 0.000 1.160 194 D HN 0.460 nan 8.370 nan 0.000 0.497 195 G N 3.838 112.694 108.800 0.092 0.000 2.623 195 G HA2 -0.102 3.859 3.960 0.002 0.000 0.214 195 G HA3 -0.102 3.859 3.960 0.002 0.000 0.214 195 G C 1.569 176.473 174.900 0.007 0.000 1.138 195 G CA -0.075 45.047 45.100 0.038 0.000 0.794 195 G HN 0.555 nan 8.290 nan 0.000 0.535 196 I N 1.542 122.090 120.570 -0.036 0.000 2.353 196 I HA -0.006 4.166 4.170 0.002 0.000 0.248 196 I C -0.529 175.612 176.117 0.040 0.000 1.119 196 I CA 0.382 61.629 61.300 -0.089 0.000 1.417 196 I CB -1.649 36.124 38.000 -0.379 0.000 1.078 196 I HN 0.036 nan 8.210 nan 0.000 0.421 197 P HA -0.071 nan 4.420 nan 0.000 0.228 197 P C 0.966 178.406 177.300 0.233 0.000 1.151 197 P CA 1.039 64.275 63.100 0.227 0.000 0.770 197 P CB -0.111 31.674 31.700 0.142 0.000 0.786 198 N N -0.976 117.773 118.700 0.081 0.000 2.398 198 N HA 0.071 4.813 4.740 0.002 0.000 0.188 198 N C 0.321 175.799 175.510 -0.053 0.000 1.122 198 N CA 0.532 53.592 53.050 0.017 0.000 0.866 198 N CB 0.281 38.773 38.487 0.007 0.000 0.970 198 N HN 0.262 nan 8.380 nan 0.000 0.462 199 L N 0.737 121.907 121.223 -0.088 0.000 2.370 199 L HA 0.491 4.833 4.340 0.002 0.000 0.266 199 L C -2.418 174.217 176.870 -0.392 0.000 1.002 199 L CA -2.134 52.579 54.840 -0.211 0.000 0.818 199 L CB 2.379 44.382 42.059 -0.094 0.000 1.325 199 L HN -0.294 nan 8.230 nan 0.000 0.418 200 P HA 0.105 nan 4.420 nan 0.000 0.270 200 P C -2.563 174.472 177.300 -0.442 0.000 1.227 200 P CA -1.025 61.503 63.100 -0.953 0.000 0.788 200 P CB -0.303 30.385 31.700 -1.686 0.000 0.926 201 P HA -0.026 nan 4.420 nan 0.000 0.266 201 P C 0.515 177.800 177.300 -0.024 0.000 1.195 201 P CA 0.398 63.451 63.100 -0.078 0.000 0.768 201 P CB 0.204 31.895 31.700 -0.015 0.000 0.838 202 A N 3.905 126.716 122.820 -0.014 0.000 1.948 202 A HA -0.252 4.070 4.320 0.002 0.000 0.220 202 A C 1.776 179.383 177.584 0.039 0.000 1.177 202 A CA 2.129 54.178 52.037 0.019 0.000 0.636 202 A CB -1.208 17.789 19.000 -0.006 0.000 0.815 202 A HN 0.709 nan 8.150 nan 0.000 0.449 203 E N -0.075 120.141 120.200 0.027 0.000 2.409 203 E HA -0.175 4.176 4.350 0.002 0.000 0.198 203 E C 1.518 178.147 176.600 0.048 0.000 1.024 203 E CA 1.243 57.660 56.400 0.027 0.000 0.861 203 E CB -0.366 29.344 29.700 0.017 0.000 0.788 203 E HN 0.754 nan 8.360 nan 0.000 0.521 204 Q N 0.145 120.000 119.800 0.091 0.000 2.365 204 Q HA 0.162 4.504 4.340 0.002 0.000 0.203 204 Q C 0.495 176.576 176.000 0.135 0.000 0.929 204 Q CA 0.305 56.191 55.803 0.139 0.000 0.948 204 Q CB 0.594 29.450 28.738 0.196 0.000 1.043 204 Q HN 0.545 nan 8.270 nan 0.000 0.505 205 G N 0.052 108.892 108.800 0.067 0.000 2.134 205 G HA2 -0.260 3.701 3.960 0.002 0.000 0.209 205 G HA3 -0.260 3.701 3.960 0.002 0.000 0.209 205 G C -0.540 174.251 174.900 -0.183 0.000 0.993 205 G CA -0.481 44.579 45.100 -0.067 0.000 0.669 205 G HN 0.269 nan 8.290 nan 0.000 0.519 206 Y N 0.428 120.684 120.300 -0.073 0.000 2.419 206 Y HA 0.721 5.272 4.550 0.003 0.000 0.328 206 Y C 0.571 176.410 175.900 -0.102 0.000 1.162 206 Y CA 0.141 58.185 58.100 -0.092 0.000 1.174 206 Y CB 2.160 40.534 38.460 -0.144 0.000 1.228 206 Y HN 0.663 nan 8.280 nan 0.000 0.473 207 A N 1.499 124.350 122.820 0.051 0.000 2.574 207 A HA 0.570 4.891 4.320 0.002 0.000 0.297 207 A C -1.706 175.867 177.584 -0.017 0.000 1.062 207 A CA -0.801 51.232 52.037 -0.007 0.000 0.686 207 A CB 1.064 20.075 19.000 0.018 0.000 1.285 207 A HN 0.760 nan 8.150 nan 0.000 0.403 208 H N 0.195 119.290 119.070 0.042 0.000 2.481 208 H HA 0.612 5.170 4.556 0.002 0.000 0.339 208 H C 0.729 176.040 175.328 -0.029 0.000 1.131 208 H CA 0.761 56.818 56.048 0.015 0.000 1.301 208 H CB 1.844 31.584 29.762 -0.036 0.000 1.476 208 H HN 0.952 nan 8.280 nan 0.000 0.529 209 G N -0.430 108.437 108.800 0.112 0.000 2.938 209 G HA2 0.531 4.493 3.960 0.002 0.000 0.258 209 G HA3 0.531 4.493 3.960 0.002 0.000 0.258 209 G C -0.159 174.517 174.900 -0.373 0.000 1.356 209 G CA -0.292 44.784 45.100 -0.040 0.000 1.052 209 G HN 0.858 nan 8.290 nan 0.000 0.550 210 G N -2.606 105.856 108.800 -0.563 0.000 2.781 210 G HA2 0.160 4.121 3.960 0.002 0.000 0.683 210 G HA3 0.160 4.121 3.960 0.002 0.000 0.683 210 G C -0.522 174.041 174.900 -0.561 0.000 1.390 210 G CA -0.297 44.146 45.100 -1.095 0.000 0.850 210 G HN 1.367 nan 8.290 nan 0.000 0.557 211 V N 1.012 120.647 119.914 -0.464 0.000 2.432 211 V HA 0.450 4.572 4.120 0.002 0.000 0.275 211 V C 0.868 176.771 176.094 -0.319 0.000 1.043 211 V CA 0.190 62.292 62.300 -0.330 0.000 0.925 211 V CB 1.484 33.151 31.823 -0.260 0.000 0.985 211 V HN 0.867 nan 8.190 nan 0.000 0.466 212 E N 3.879 123.887 120.200 -0.319 0.000 2.289 212 E HA 0.250 4.601 4.350 0.002 0.000 0.278 212 E C -1.623 174.827 176.600 -0.249 0.000 1.032 212 E CA -0.427 55.853 56.400 -0.199 0.000 0.854 212 E CB 0.616 30.210 29.700 -0.177 0.000 1.046 212 E HN 0.626 nan 8.360 nan 0.000 0.409 213 Y N 4.248 124.648 120.300 0.167 0.000 2.464 213 Y HA 0.213 4.764 4.550 0.002 0.000 0.326 213 Y C -0.844 175.303 175.900 0.412 0.000 0.969 213 Y CA -0.814 57.467 58.100 0.301 0.000 1.270 213 Y CB 0.646 39.299 38.460 0.322 0.000 1.103 213 Y HN 0.554 nan 8.280 nan 0.000 0.491 214 W N 4.756 126.229 121.300 0.289 0.000 2.311 214 W HA 0.481 5.143 4.660 0.002 0.000 0.317 214 W C -0.208 176.519 176.519 0.347 0.000 1.065 214 W CA -1.206 56.292 57.345 0.255 0.000 1.364 214 W CB 1.267 30.812 29.460 0.142 0.000 1.233 214 W HN 0.328 nan 8.180 nan 0.000 0.409 215 S N 6.387 122.205 115.700 0.197 0.000 2.465 215 S HA 0.552 5.024 4.470 0.002 0.000 0.279 215 S C -0.481 174.006 174.600 -0.189 0.000 1.201 215 S CA -0.554 57.690 58.200 0.073 0.000 1.053 215 S CB -0.163 63.005 63.200 -0.054 0.000 0.953 215 S HN 0.589 nan 8.310 nan 0.000 0.488 216 V N 2.346 122.131 119.914 -0.214 0.000 2.919 216 V HA 0.687 4.809 4.120 0.002 0.000 0.316 216 V C -0.575 175.507 176.094 -0.020 0.000 1.077 216 V CA -1.121 61.005 62.300 -0.289 0.000 0.977 216 V CB 1.663 33.165 31.823 -0.536 0.000 1.039 216 V HN 0.678 nan 8.190 nan 0.000 0.441 217 D N 2.956 123.355 120.400 -0.002 0.000 2.255 217 D HA 0.476 5.117 4.640 0.002 0.000 0.249 217 D C -2.268 174.033 176.300 0.003 0.000 1.078 217 D CA -0.815 53.225 54.000 0.067 0.000 0.896 217 D CB 1.121 41.976 40.800 0.093 0.000 1.194 217 D HN 0.705 nan 8.370 nan 0.000 0.429 218 P HA 0.099 nan 4.420 nan 0.000 0.276 218 P C -0.611 176.640 177.300 -0.083 0.000 1.235 218 P CA -0.389 62.660 63.100 -0.084 0.000 0.772 218 P CB -0.019 31.596 31.700 -0.142 0.000 0.871 219 Y N 0.963 121.299 120.300 0.061 0.000 2.497 219 Y HA 0.475 5.027 4.550 0.002 0.000 0.334 219 Y C 0.532 176.504 175.900 0.120 0.000 1.199 219 Y CA -0.630 57.551 58.100 0.135 0.000 1.425 219 Y CB 0.258 38.844 38.460 0.210 0.000 1.291 219 Y HN 0.615 nan 8.280 nan 0.000 0.562 220 S N 0.782 116.592 115.700 0.184 0.000 2.656 220 S HA 0.583 5.054 4.470 0.002 0.000 0.265 220 S C 0.259 174.506 174.600 -0.588 0.000 1.110 220 S CA -0.697 57.313 58.200 -0.315 0.000 0.821 220 S CB 0.681 63.729 63.200 -0.254 0.000 1.099 220 S HN 1.292 nan 8.310 nan 0.000 0.471 221 A N 0.621 122.815 122.820 -1.044 0.000 1.933 221 A HA -0.063 4.259 4.320 0.002 0.000 0.218 221 A C 2.031 179.495 177.584 -0.201 0.000 1.175 221 A CA 1.885 53.614 52.037 -0.514 0.000 0.628 221 A CB -1.096 17.688 19.000 -0.361 0.000 0.814 221 A HN 0.794 nan 8.150 nan 0.000 0.444 222 Q N -0.812 118.856 119.800 -0.221 0.000 2.230 222 Q HA -0.062 4.280 4.340 0.002 0.000 0.202 222 Q C 0.331 176.209 176.000 -0.205 0.000 0.963 222 Q CA 0.911 56.609 55.803 -0.175 0.000 0.866 222 Q CB -0.001 28.646 28.738 -0.151 0.000 0.931 222 Q HN 0.532 nan 8.270 nan 0.000 0.452 223 N N 0.362 118.974 118.700 -0.146 0.000 2.380 223 N HA 0.076 4.817 4.740 0.002 0.000 0.255 223 N C -1.190 174.324 175.510 0.007 0.000 1.158 223 N CA 0.218 53.205 53.050 -0.104 0.000 0.878 223 N CB 1.113 39.585 38.487 -0.024 0.000 1.138 223 N HN -0.059 nan 8.380 nan 0.000 0.509 224 T N 0.610 115.170 114.554 0.010 0.000 2.770 224 T HA 0.423 4.774 4.350 0.002 0.000 0.283 224 T C -0.183 174.586 174.700 0.115 0.000 0.988 224 T CA -0.380 61.849 62.100 0.215 0.000 0.957 224 T CB 0.637 69.754 68.868 0.414 0.000 0.930 224 T HN -0.083 nan 8.240 nan 0.000 0.443 225 F N 1.738 121.815 119.950 0.212 0.000 2.379 225 F HA 0.508 5.036 4.527 0.002 0.000 0.332 225 F C 0.352 176.253 175.800 0.168 0.000 1.096 225 F CA -1.017 57.111 58.000 0.213 0.000 1.105 225 F CB 1.080 40.272 39.000 0.319 0.000 1.189 225 F HN 0.174 nan 8.300 nan 0.000 0.515 226 V N 2.559 122.603 119.914 0.216 0.000 2.328 226 V HA 0.280 4.401 4.120 0.002 0.000 0.278 226 V C -0.697 175.380 176.094 -0.027 0.000 1.021 226 V CA -0.736 61.523 62.300 -0.068 0.000 0.838 226 V CB 0.780 32.561 31.823 -0.069 0.000 0.999 226 V HN 0.816 nan 8.190 nan 0.000 0.447 227 c N 4.396 122.927 118.600 -0.115 0.000 2.301 227 c HA 0.770 5.341 4.570 0.002 0.000 0.323 227 c C 0.733 174.737 174.090 -0.143 0.000 1.265 227 c CA -0.648 55.633 56.329 -0.079 0.000 1.503 227 c CB 0.546 43.007 42.510 -0.081 0.000 2.195 227 c HN 0.948 nan 8.230 nan 0.000 0.477 228 T N 0.193 114.685 114.554 -0.103 0.000 2.924 228 T HA 0.913 5.265 4.350 0.002 0.000 0.291 228 T C 0.144 174.795 174.700 -0.082 0.000 1.045 228 T CA 0.410 62.447 62.100 -0.105 0.000 1.015 228 T CB 1.650 70.468 68.868 -0.084 0.000 1.103 228 T HN 2.091 nan 8.240 nan 0.000 0.496 229 G N 0.931 109.684 108.800 -0.078 0.000 2.728 229 G HA2 -0.064 3.898 3.960 0.002 0.000 0.294 229 G HA3 -0.064 3.898 3.960 0.002 0.000 0.294 229 G C -0.521 174.342 174.900 -0.061 0.000 1.342 229 G CA -0.042 45.022 45.100 -0.060 0.000 0.866 229 G HN 0.760 nan 8.290 nan 0.000 0.534 230 D N 0.828 121.200 120.400 -0.046 0.000 2.431 230 D HA 0.140 4.781 4.640 0.002 0.000 0.213 230 D C 1.218 177.495 176.300 -0.038 0.000 1.130 230 D CA 0.594 54.571 54.000 -0.037 0.000 0.834 230 D CB 0.264 41.049 40.800 -0.025 0.000 0.985 230 D HN 0.740 nan 8.370 nan 0.000 0.504 231 E N 0.493 120.665 120.200 -0.046 0.000 2.415 231 E HA 0.068 4.419 4.350 0.002 0.000 0.262 231 E C 0.016 176.575 176.600 -0.069 0.000 1.038 231 E CA -0.140 56.229 56.400 -0.051 0.000 0.921 231 E CB 1.440 31.109 29.700 -0.052 0.000 0.950 231 E HN -0.250 nan 8.360 nan 0.000 0.438 232 V N 3.520 123.392 119.914 -0.070 0.000 2.427 232 V HA 0.072 4.194 4.120 0.002 0.000 0.268 232 V C 0.402 176.418 176.094 -0.130 0.000 1.046 232 V CA 0.380 62.626 62.300 -0.090 0.000 0.970 232 V CB -0.439 31.341 31.823 -0.072 0.000 1.001 232 V HN 0.776 nan 8.190 nan 0.000 0.476 233 Q N 3.290 122.974 119.800 -0.193 0.000 2.782 233 Q HA 0.549 4.890 4.340 0.002 0.000 0.308 233 Q C -0.062 175.650 176.000 -0.481 0.000 0.883 233 Q CA -0.667 54.972 55.803 -0.273 0.000 0.755 233 Q CB 1.301 29.913 28.738 -0.211 0.000 1.454 233 Q HN 0.512 nan 8.270 nan 0.000 0.452 234 c N -1.099 117.044 118.600 -0.763 0.000 0.168 234 c HA -0.357 4.214 4.570 0.002 0.000 0.017 234 c C 2.329 175.439 174.090 -1.633 0.000 0.171 234 c CA 0.659 55.990 56.329 -1.663 0.000 0.499 234 c CB -1.892 39.992 42.510 -1.044 0.000 3.212 234 c HN 1.186 nan 8.230 nan 0.000 1.118 235 C N 1.504 119.915 119.300 -1.482 0.000 2.413 235 C HA -0.089 4.372 4.460 0.002 0.000 0.276 235 C C 2.312 177.102 174.990 -0.334 0.000 1.248 235 C CA 2.383 61.002 59.018 -0.667 0.000 1.742 235 C CB -1.887 25.714 27.740 -0.231 0.000 2.017 235 C HN 0.831 nan 8.230 nan 0.000 0.481 236 E N 0.656 120.673 120.200 -0.305 0.000 2.418 236 E HA 0.108 4.459 4.350 0.002 0.000 0.197 236 E C 1.941 178.449 176.600 -0.153 0.000 1.026 236 E CA 0.934 57.243 56.400 -0.152 0.000 0.862 236 E CB -0.217 29.430 29.700 -0.088 0.000 0.799 236 E HN 0.746 nan 8.360 nan 0.000 0.518 237 A N 0.338 123.018 122.820 -0.233 0.000 2.218 237 A HA -0.022 4.299 4.320 0.002 0.000 0.209 237 A C 1.502 179.013 177.584 -0.121 0.000 1.168 237 A CA 0.268 52.200 52.037 -0.175 0.000 0.804 237 A CB 0.147 19.018 19.000 -0.215 0.000 0.834 237 A HN 0.008 nan 8.150 nan 0.000 0.482 238 Q N -1.107 118.627 119.800 -0.109 0.000 2.424 238 Q HA 0.121 4.462 4.340 0.002 0.000 0.204 238 Q C 1.282 177.275 176.000 -0.013 0.000 0.933 238 Q CA 0.758 56.541 55.803 -0.033 0.000 0.929 238 Q CB -0.142 28.611 28.738 0.025 0.000 1.037 238 Q HN 0.926 nan 8.270 nan 0.000 0.511 239 G N 0.907 109.695 108.800 -0.021 0.000 2.160 239 G HA2 -0.251 3.710 3.960 0.002 0.000 0.251 239 G HA3 -0.251 3.710 3.960 0.002 0.000 0.251 239 G C 0.524 175.428 174.900 0.007 0.000 1.008 239 G CA 0.086 45.181 45.100 -0.007 0.000 0.724 239 G HN 0.551 nan 8.290 nan 0.000 0.514 240 G N -0.760 108.048 108.800 0.014 0.000 2.414 240 G HA2 0.425 4.386 3.960 0.002 0.000 0.236 240 G HA3 0.425 4.386 3.960 0.002 0.000 0.236 240 G C 0.086 175.000 174.900 0.024 0.000 1.293 240 G CA -0.071 45.045 45.100 0.026 0.000 0.869 240 G HN 0.332 nan 8.290 nan 0.000 0.556 241 Q N 1.265 121.081 119.800 0.027 0.000 2.400 241 Q HA 0.466 4.808 4.340 0.002 0.000 0.255 241 Q C 0.877 176.893 176.000 0.027 0.000 1.008 241 Q CA 0.484 56.301 55.803 0.024 0.000 0.841 241 Q CB 1.205 29.957 28.738 0.023 0.000 1.220 241 Q HN 1.171 nan 8.270 nan 0.000 0.474 242 G N 1.654 110.463 108.800 0.016 0.000 2.552 242 G HA2 -0.291 3.671 3.960 0.002 0.000 0.265 242 G HA3 -0.291 3.671 3.960 0.002 0.000 0.265 242 G C -0.382 174.509 174.900 -0.015 0.000 1.234 242 G CA -0.348 44.754 45.100 0.004 0.000 0.944 242 G HN 0.456 nan 8.290 nan 0.000 0.568 243 V N 3.101 123.020 119.914 0.009 0.000 2.387 243 V HA 0.461 4.583 4.120 0.002 0.000 0.260 243 V C 0.472 176.637 176.094 0.119 0.000 1.054 243 V CA 0.331 62.669 62.300 0.063 0.000 0.967 243 V CB 0.007 31.896 31.823 0.110 0.000 1.036 243 V HN 1.019 nan 8.190 nan 0.000 0.481 244 N N 2.764 121.563 118.700 0.165 0.000 2.653 244 N HA 0.357 5.098 4.740 0.002 0.000 0.294 244 N C 0.402 176.017 175.510 0.176 0.000 1.305 244 N CA -1.018 52.115 53.050 0.138 0.000 0.827 244 N CB 0.701 39.247 38.487 0.097 0.000 1.415 244 N HN 0.132 nan 8.380 nan 0.000 0.546 245 D N -0.101 120.374 120.400 0.126 0.000 2.149 245 D HA -0.100 4.542 4.640 0.002 0.000 0.198 245 D C 1.700 178.097 176.300 0.161 0.000 0.990 245 D CA 1.929 56.004 54.000 0.125 0.000 0.839 245 D CB -0.564 40.289 40.800 0.089 0.000 0.948 245 D HN 0.691 nan 8.370 nan 0.000 0.460 246 A N 0.284 123.186 122.820 0.136 0.000 1.940 246 A HA -0.263 4.059 4.320 0.002 0.000 0.219 246 A C 2.046 179.817 177.584 0.312 0.000 1.176 246 A CA 2.056 54.170 52.037 0.129 0.000 0.631 246 A CB -0.862 18.070 19.000 -0.113 0.000 0.814 246 A HN 0.327 nan 8.150 nan 0.000 0.446 247 H N 0.498 119.719 119.070 0.252 0.000 2.357 247 H HA -0.096 4.461 4.556 0.002 0.000 0.301 247 H C 2.323 177.974 175.328 0.539 0.000 1.082 247 H CA 2.509 58.806 56.048 0.414 0.000 1.342 247 H CB -0.321 29.607 29.762 0.277 0.000 1.389 247 H HN 0.529 nan 8.280 nan 0.000 0.511 248 T N -3.372 111.333 114.554 0.251 0.000 3.055 248 T HA 0.022 4.374 4.350 0.002 0.000 0.265 248 T C 0.548 175.267 174.700 0.031 0.000 1.111 248 T CA 0.822 62.988 62.100 0.110 0.000 1.118 248 T CB -0.187 68.739 68.868 0.098 0.000 0.909 248 T HN 0.206 nan 8.240 nan 0.000 0.501 249 T N 1.914 116.509 114.554 0.069 0.000 2.934 249 T HA 0.468 4.819 4.350 0.002 0.000 0.328 249 T C -1.739 172.765 174.700 -0.327 0.000 1.068 249 T CA -0.519 61.539 62.100 -0.069 0.000 1.018 249 T CB 0.410 69.257 68.868 -0.036 0.000 1.009 249 T HN 0.196 nan 8.240 nan 0.000 0.471 250 Y N 1.711 121.752 120.300 -0.431 0.000 2.331 250 Y HA 0.448 4.999 4.550 0.002 0.000 0.338 250 Y C 0.473 175.984 175.900 -0.648 0.000 0.976 250 Y CA -1.736 55.988 58.100 -0.628 0.000 1.137 250 Y CB 0.542 38.763 38.460 -0.398 0.000 1.172 250 Y HN 0.713 nan 8.280 nan 0.000 0.478 251 F N 1.898 121.420 119.950 -0.714 0.000 3.067 251 F HA -0.267 4.262 4.527 0.002 0.000 0.279 251 F C 1.444 176.538 175.800 -1.177 0.000 0.945 251 F CA 1.091 58.419 58.000 -1.120 0.000 0.948 251 F CB -1.519 37.109 39.000 -0.621 0.000 0.898 251 F HN 0.869 nan 8.300 nan 0.000 0.746 252 G N -0.671 107.630 108.800 -0.832 0.000 2.184 252 G HA2 -0.341 3.620 3.960 0.002 0.000 0.264 252 G HA3 -0.341 3.620 3.960 0.002 0.000 0.264 252 G C 0.122 174.991 174.900 -0.052 0.000 0.975 252 G CA 0.215 45.178 45.100 -0.228 0.000 0.642 252 G HN 0.457 nan 8.290 nan 0.000 0.536 253 M N 1.946 121.477 119.600 -0.116 0.000 2.072 253 M HA 0.366 4.848 4.480 0.002 0.000 0.331 253 M C -0.090 176.207 176.300 -0.005 0.000 1.004 253 M CA -0.208 55.104 55.300 0.019 0.000 0.952 253 M CB 1.638 34.109 32.600 -0.214 0.000 1.511 253 M HN 0.052 nan 8.290 nan 0.000 0.422 254 T N 1.654 116.283 114.554 0.124 0.000 2.856 254 T HA 0.214 4.566 4.350 0.002 0.000 0.292 254 T C 0.331 175.071 174.700 0.066 0.000 0.980 254 T CA -0.436 61.690 62.100 0.044 0.000 1.091 254 T CB 0.803 69.696 68.868 0.042 0.000 0.936 254 T HN 0.613 nan 8.240 nan 0.000 0.503 255 S N 2.400 118.014 115.700 -0.144 0.000 2.784 255 S HA 0.266 4.737 4.470 0.002 0.000 0.322 255 S C 1.653 176.195 174.600 -0.097 0.000 1.234 255 S CA 0.639 58.662 58.200 -0.295 0.000 1.064 255 S CB -0.295 62.419 63.200 -0.809 0.000 0.787 255 S HN 1.196 nan 8.310 nan 0.000 0.506 256 G N 2.383 111.302 108.800 0.200 0.000 2.166 256 G HA2 -0.319 3.642 3.960 0.002 0.000 0.260 256 G HA3 -0.319 3.642 3.960 0.002 0.000 0.260 256 G C 0.874 175.818 174.900 0.073 0.000 0.986 256 G CA 0.442 45.680 45.100 0.229 0.000 0.683 256 G HN 1.077 nan 8.290 nan 0.000 0.527 257 A N -0.929 121.912 122.820 0.035 0.000 2.014 257 A HA 0.300 4.621 4.320 0.002 0.000 0.218 257 A C 2.214 179.492 177.584 -0.509 0.000 1.163 257 A CA 1.854 53.783 52.037 -0.181 0.000 0.652 257 A CB -0.501 18.456 19.000 -0.073 0.000 0.808 257 A HN 1.759 nan 8.150 nan 0.000 0.449 258 c N -0.634 117.256 118.600 -1.184 0.000 4.356 258 c HA -0.142 4.429 4.570 0.002 0.000 0.296 258 c C 1.662 175.121 174.090 -1.051 0.000 1.424 258 c CA 1.107 56.636 56.329 -1.335 0.000 2.000 258 c CB -3.204 38.962 42.510 -0.574 0.000 1.262 258 c HN 0.855 nan 8.230 nan 0.000 0.789 259 T N -3.884 110.080 114.554 -0.983 0.000 3.069 259 T HA 0.276 4.627 4.350 0.002 0.000 0.252 259 T C 0.382 174.942 174.700 -0.234 0.000 1.053 259 T CA 0.427 62.273 62.100 -0.424 0.000 0.964 259 T CB 0.131 68.878 68.868 -0.203 0.000 1.005 259 T HN 0.836 nan 8.240 nan 0.000 0.532 260 W N 0.000 121.272 121.300 -0.046 0.000 2.388 260 W HA 0.000 4.661 4.660 0.002 0.000 0.303 260 W CA 0.000 57.314 57.345 -0.052 0.000 1.226 260 W CB 0.000 29.416 29.460 -0.074 0.000 1.126 260 W HN 0.000 nan 8.180 nan 0.000 0.535