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 3nen_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYRTHYSSEI TEELNGQKVK VAGWVWEVKD LGGIKFLWIR DRDGIVQITA DATA SEQUENCE PKKKVDPELF KLIPKLRSED VVAVEGVVNF TPKAKLGFEI LPEKIVVLNR DATA SEQUENCE AETPLPLDPT GKVKAELDTR LDNRFMDLRR PEVMAIFKIR SSVFKAVRDF DATA SEQUENCE FHENGFIEIH TPKIIATATE GGTELFPMKY FEEDAFLAQS PQLYKQIMMA DATA SEQUENCE SGLDRVYEIA PIFRAEEHNT TRHLNEAWSI DSEMAFIEDE EEVMSFLERL DATA SEQUENCE VAHAINYVRE HNAKELDILN FELEEPKLPF PRVSYDKALE ILGDLGKEIP DATA SEQUENCE WGEDIDTEGE RLLGKYMMEN ENAPLYFLYQ YPSEAKPFYI MKYDNKPEIC DATA SEQUENCE RAFDLEYRGV EISSGGQREH RHDILVEQIK EKGLNPESFE FYLKAFRYGM DATA SEQUENCE PPHGGFGLGA ERLIKQMLDL PNIREVILFP RDRRRLTP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.190 176.300 -0.183 0.000 1.140 1 M CA 0.000 55.225 55.300 -0.126 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 2 Y N 0.722 120.995 120.300 -0.044 0.000 2.561 2 Y HA 0.060 4.611 4.550 0.001 0.000 0.291 2 Y C 1.256 177.122 175.900 -0.057 0.000 1.141 2 Y CA 0.718 58.787 58.100 -0.051 0.000 1.303 2 Y CB 0.422 38.843 38.460 -0.065 0.000 1.015 2 Y HN 0.567 nan 8.280 nan 0.000 0.547 3 R N -1.341 119.185 120.500 0.045 0.000 2.725 3 R HA 0.372 4.713 4.340 0.001 0.000 0.277 3 R C 0.097 176.371 176.300 -0.043 0.000 0.987 3 R CA -0.020 56.072 56.100 -0.012 0.000 0.901 3 R CB 1.239 31.482 30.300 -0.095 0.000 1.207 3 R HN -0.058 nan 8.270 nan 0.000 0.463 4 T N -2.420 112.136 114.554 0.003 0.000 2.999 4 T HA 0.270 4.621 4.350 0.001 0.000 0.247 4 T C -0.011 174.563 174.700 -0.209 0.000 1.012 4 T CA 0.214 62.296 62.100 -0.030 0.000 1.048 4 T CB -0.169 68.783 68.868 0.141 0.000 1.020 4 T HN 0.658 nan 8.240 nan 0.000 0.478 5 H N -0.594 118.458 119.070 -0.030 0.000 2.717 5 H HA 0.597 5.153 4.556 -0.001 0.000 0.366 5 H C -1.570 173.761 175.328 0.004 0.000 1.132 5 H CA -1.007 55.053 56.048 0.020 0.000 1.180 5 H CB 1.105 30.894 29.762 0.046 0.000 1.678 5 H HN 0.154 nan 8.280 nan 0.000 0.537 6 Y N 0.397 120.802 120.300 0.175 0.000 2.316 6 Y HA 0.056 4.606 4.550 -0.000 0.000 0.324 6 Y C 1.799 177.817 175.900 0.197 0.000 1.267 6 Y CA 0.334 58.530 58.100 0.160 0.000 1.311 6 Y CB 1.266 39.798 38.460 0.120 0.000 1.267 6 Y HN 0.810 nan 8.280 nan 0.000 0.516 7 S N -0.973 114.957 115.700 0.382 0.000 2.392 7 S HA -0.275 4.196 4.470 0.001 0.000 0.232 7 S C 1.853 176.651 174.600 0.330 0.000 1.041 7 S CA 1.647 60.052 58.200 0.342 0.000 1.026 7 S CB -0.882 62.467 63.200 0.248 0.000 0.845 7 S HN 0.744 nan 8.310 nan 0.000 0.465 8 S N 2.480 118.340 115.700 0.266 0.000 2.453 8 S HA -0.067 4.403 4.470 0.001 0.000 0.231 8 S C 1.360 176.078 174.600 0.196 0.000 1.005 8 S CA 0.639 58.957 58.200 0.197 0.000 0.949 8 S CB -0.593 62.677 63.200 0.115 0.000 0.774 8 S HN 0.885 nan 8.310 nan 0.000 0.510 9 E N 0.750 121.093 120.200 0.238 0.000 2.423 9 E HA 0.367 4.717 4.350 0.001 0.000 0.198 9 E C -0.413 176.327 176.600 0.233 0.000 1.038 9 E CA -0.338 56.197 56.400 0.223 0.000 1.011 9 E CB -0.154 29.683 29.700 0.228 0.000 1.118 9 E HN 0.510 nan 8.360 nan 0.000 0.451 10 I N 2.247 122.894 120.570 0.128 0.000 2.355 10 I HA 0.222 4.392 4.170 0.001 0.000 0.288 10 I C -0.020 176.067 176.117 -0.049 0.000 0.999 10 I CA -0.457 60.779 61.300 -0.108 0.000 1.163 10 I CB 1.689 39.410 38.000 -0.464 0.000 1.316 10 I HN 0.099 nan 8.210 nan 0.000 0.454 11 T N 0.537 115.100 114.554 0.015 0.000 2.864 11 T HA 0.344 4.695 4.350 0.001 0.000 0.289 11 T C 0.875 175.420 174.700 -0.258 0.000 1.082 11 T CA -0.776 61.360 62.100 0.061 0.000 1.009 11 T CB 1.910 70.780 68.868 0.004 0.000 1.234 11 T HN 0.392 nan 8.240 nan 0.000 0.526 12 E N 0.814 120.619 120.200 -0.658 0.000 2.108 12 E HA -0.247 4.103 4.350 0.001 0.000 0.203 12 E C 1.692 178.013 176.600 -0.465 0.000 1.022 12 E CA 2.023 57.864 56.400 -0.933 0.000 0.823 12 E CB -0.381 28.994 29.700 -0.541 0.000 0.744 12 E HN 0.774 nan 8.360 nan 0.000 0.456 13 E N 0.106 120.154 120.200 -0.253 0.000 2.393 13 E HA -0.134 4.216 4.350 0.001 0.000 0.201 13 E C 1.684 178.219 176.600 -0.108 0.000 1.025 13 E CA 0.620 56.937 56.400 -0.138 0.000 0.856 13 E CB -0.133 29.522 29.700 -0.076 0.000 0.771 13 E HN 0.298 nan 8.360 nan 0.000 0.526 14 L N -0.311 120.837 121.223 -0.124 0.000 2.766 14 L HA 0.163 4.503 4.340 0.001 0.000 0.242 14 L C 0.552 177.396 176.870 -0.044 0.000 1.136 14 L CA -0.413 54.374 54.840 -0.088 0.000 0.933 14 L CB -0.043 41.931 42.059 -0.142 0.000 1.241 14 L HN 0.043 nan 8.230 nan 0.000 0.522 15 N N 1.091 119.770 118.700 -0.035 0.000 2.359 15 N HA 0.020 4.761 4.740 0.001 0.000 0.261 15 N C 1.220 176.753 175.510 0.039 0.000 1.267 15 N CA 1.011 54.106 53.050 0.075 0.000 0.864 15 N CB 0.489 38.998 38.487 0.038 0.000 1.063 15 N HN 0.343 nan 8.380 nan 0.000 0.474 16 G N 1.864 110.701 108.800 0.062 0.000 2.199 16 G HA2 -0.281 3.680 3.960 0.001 0.000 0.254 16 G HA3 -0.281 3.680 3.960 0.001 0.000 0.254 16 G C -0.066 174.841 174.900 0.013 0.000 0.982 16 G CA -0.037 45.084 45.100 0.035 0.000 0.632 16 G HN 0.633 nan 8.290 nan 0.000 0.529 17 Q N 0.212 120.010 119.800 -0.003 0.000 2.227 17 Q HA 0.564 4.905 4.340 0.001 0.000 0.245 17 Q C 0.122 176.107 176.000 -0.026 0.000 0.926 17 Q CA -0.473 55.319 55.803 -0.018 0.000 0.895 17 Q CB 1.257 29.974 28.738 -0.035 0.000 1.230 17 Q HN 0.260 nan 8.270 nan 0.000 0.450 18 K N 0.955 121.345 120.400 -0.016 0.000 2.298 18 K HA 0.382 4.702 4.320 0.001 0.000 0.280 18 K C -0.934 175.652 176.600 -0.023 0.000 1.032 18 K CA -0.133 56.148 56.287 -0.010 0.000 0.958 18 K CB 0.890 33.391 32.500 0.002 0.000 0.978 18 K HN 0.276 nan 8.250 nan 0.000 0.472 19 V N 2.847 122.748 119.914 -0.021 0.000 3.182 19 V HA 0.431 4.552 4.120 0.001 0.000 0.308 19 V C -1.575 174.544 176.094 0.042 0.000 1.240 19 V CA -0.900 61.389 62.300 -0.018 0.000 1.063 19 V CB 2.543 34.275 31.823 -0.153 0.000 1.076 19 V HN 0.673 nan 8.190 nan 0.000 0.446 20 K N 1.260 121.719 120.400 0.098 0.000 2.507 20 K HA 0.709 5.029 4.320 0.001 0.000 0.252 20 K C -1.215 175.434 176.600 0.082 0.000 0.943 20 K CA -0.417 55.917 56.287 0.078 0.000 0.808 20 K CB 1.974 34.513 32.500 0.064 0.000 1.142 20 K HN 0.615 nan 8.250 nan 0.000 0.426 21 V N -0.473 119.479 119.914 0.063 0.000 2.919 21 V HA 1.023 5.143 4.120 0.001 0.000 0.316 21 V C -0.713 175.394 176.094 0.021 0.000 1.077 21 V CA -0.908 61.424 62.300 0.053 0.000 0.977 21 V CB 1.690 33.568 31.823 0.091 0.000 1.039 21 V HN 0.793 nan 8.190 nan 0.000 0.441 22 A N 0.636 123.454 122.820 -0.004 0.000 2.594 22 A HA 1.023 5.343 4.320 0.001 0.000 0.296 22 A C -0.162 177.406 177.584 -0.026 0.000 1.061 22 A CA 0.122 52.133 52.037 -0.043 0.000 0.689 22 A CB 1.351 20.308 19.000 -0.070 0.000 1.280 22 A HN 2.416 nan 8.150 nan 0.000 0.406 23 G N 0.078 108.828 108.800 -0.084 0.000 2.393 23 G HA2 0.461 4.421 3.960 0.001 0.000 0.264 23 G HA3 0.461 4.421 3.960 0.001 0.000 0.264 23 G C -1.718 173.100 174.900 -0.137 0.000 1.221 23 G CA -0.537 44.577 45.100 0.024 0.000 0.912 23 G HN 0.790 nan 8.290 nan 0.000 0.483 24 W N 0.925 122.290 121.300 0.108 0.000 2.520 24 W HA 0.518 5.178 4.660 -0.000 0.000 0.323 24 W C 0.033 176.660 176.519 0.180 0.000 1.062 24 W CA -0.671 56.751 57.345 0.128 0.000 1.215 24 W CB 1.893 31.440 29.460 0.144 0.000 1.340 24 W HN 0.255 nan 8.180 nan 0.000 0.516 25 V N 4.522 124.617 119.914 0.301 0.000 2.452 25 V HA -0.227 3.893 4.120 0.001 0.000 0.286 25 V C 0.909 177.231 176.094 0.380 0.000 0.995 25 V CA 0.930 63.395 62.300 0.276 0.000 1.116 25 V CB 0.141 32.062 31.823 0.163 0.000 0.954 25 V HN 0.755 nan 8.190 nan 0.000 0.473 26 W N 5.068 126.496 121.300 0.212 0.000 2.644 26 W HA 0.240 4.901 4.660 0.001 0.000 0.279 26 W C 0.652 177.271 176.519 0.166 0.000 1.164 26 W CA 0.375 57.831 57.345 0.185 0.000 1.457 26 W CB 0.725 30.304 29.460 0.197 0.000 1.087 26 W HN 0.601 nan 8.180 nan 0.000 0.573 27 E N 0.685 121.038 120.200 0.255 0.000 2.375 27 E HA 0.347 4.697 4.350 0.001 0.000 0.280 27 E C -2.021 174.839 176.600 0.433 0.000 0.972 27 E CA -0.409 56.078 56.400 0.145 0.000 0.782 27 E CB 2.554 32.218 29.700 -0.060 0.000 1.229 27 E HN -0.235 nan 8.360 nan 0.000 0.439 28 V N 3.451 123.529 119.914 0.273 0.000 2.638 28 V HA 0.412 4.533 4.120 0.001 0.000 0.306 28 V C -0.703 175.545 176.094 0.257 0.000 1.052 28 V CA -0.734 61.714 62.300 0.247 0.000 0.885 28 V CB 1.992 33.875 31.823 0.099 0.000 0.999 28 V HN 0.569 nan 8.190 nan 0.000 0.424 29 K N 2.876 123.469 120.400 0.322 0.000 2.478 29 K HA 0.323 4.643 4.320 0.001 0.000 0.236 29 K C -0.756 175.953 176.600 0.181 0.000 1.021 29 K CA -0.506 55.971 56.287 0.316 0.000 1.010 29 K CB 0.545 33.372 32.500 0.544 0.000 1.331 29 K HN 0.702 nan 8.250 nan 0.000 0.470 30 D N 4.844 125.287 120.400 0.071 0.000 2.402 30 D HA 0.053 4.694 4.640 0.001 0.000 0.235 30 D C 0.302 176.605 176.300 0.004 0.000 1.226 30 D CA 0.009 53.992 54.000 -0.027 0.000 0.918 30 D CB 0.529 41.304 40.800 -0.041 0.000 1.043 30 D HN 0.575 nan 8.370 nan 0.000 0.506 31 L N 2.387 123.613 121.223 0.004 0.000 2.693 31 L HA 0.276 4.616 4.340 0.001 0.000 0.235 31 L C 1.954 178.862 176.870 0.065 0.000 1.127 31 L CA 0.190 55.068 54.840 0.063 0.000 0.914 31 L CB 0.197 42.346 42.059 0.149 0.000 1.193 31 L HN 0.662 nan 8.230 nan 0.000 0.502 32 G N 0.620 109.440 108.800 0.033 0.000 2.609 32 G HA2 -0.356 3.604 3.960 0.001 0.000 0.235 32 G HA3 -0.356 3.604 3.960 0.001 0.000 0.235 32 G C 1.054 176.147 174.900 0.322 0.000 1.177 32 G CA 0.429 45.615 45.100 0.145 0.000 0.707 32 G HN 0.439 nan 8.290 nan 0.000 0.513 33 G N -0.314 108.626 108.800 0.233 0.000 2.921 33 G HA2 0.567 4.528 3.960 0.001 0.000 0.213 33 G HA3 0.567 4.528 3.960 0.001 0.000 0.213 33 G C 0.328 175.364 174.900 0.227 0.000 1.143 33 G CA 0.978 46.191 45.100 0.188 0.000 0.764 33 G HN 1.338 nan 8.290 nan 0.000 0.542 34 I N -1.511 119.212 120.570 0.255 0.000 2.897 34 I HA 0.538 4.709 4.170 0.001 0.000 0.299 34 I C -2.117 173.900 176.117 -0.165 0.000 1.527 34 I CA -1.042 60.309 61.300 0.086 0.000 0.979 34 I CB 2.177 40.092 38.000 -0.141 0.000 1.360 34 I HN -0.179 nan 8.210 nan 0.000 0.495 35 K N 4.375 124.541 120.400 -0.390 0.000 2.422 35 K HA 0.630 4.950 4.320 0.001 0.000 0.251 35 K C -1.928 174.284 176.600 -0.646 0.000 0.933 35 K CA -0.354 55.667 56.287 -0.443 0.000 0.798 35 K CB 2.088 34.314 32.500 -0.457 0.000 1.238 35 K HN 0.334 nan 8.250 nan 0.000 0.428 36 F N 2.867 122.717 119.950 -0.166 0.000 2.482 36 F HA 0.508 5.035 4.527 -0.000 0.000 0.331 36 F C -0.731 174.812 175.800 -0.427 0.000 1.115 36 F CA -1.076 56.688 58.000 -0.393 0.000 0.955 36 F CB 1.471 40.195 39.000 -0.461 0.000 1.136 36 F HN 0.166 nan 8.300 nan 0.000 0.452 37 L N 4.259 125.239 121.223 -0.404 0.000 2.406 37 L HA 0.547 4.887 4.340 0.001 0.000 0.272 37 L C -1.845 174.831 176.870 -0.323 0.000 0.980 37 L CA -0.755 53.960 54.840 -0.209 0.000 0.831 37 L CB 1.212 43.205 42.059 -0.110 0.000 1.253 37 L HN 0.532 nan 8.230 nan 0.000 0.406 38 W N 6.500 127.906 121.300 0.176 0.000 2.520 38 W HA 0.575 5.235 4.660 0.000 0.000 0.323 38 W C -0.640 176.030 176.519 0.252 0.000 1.062 38 W CA -0.650 56.828 57.345 0.223 0.000 1.215 38 W CB 1.948 31.627 29.460 0.365 0.000 1.340 38 W HN 0.390 nan 8.180 nan 0.000 0.516 39 I N 2.849 123.638 120.570 0.365 0.000 2.569 39 I HA 0.390 4.561 4.170 0.001 0.000 0.296 39 I C 0.222 176.502 176.117 0.272 0.000 1.028 39 I CA -1.066 60.411 61.300 0.296 0.000 1.082 39 I CB 2.399 40.502 38.000 0.172 0.000 1.264 39 I HN 0.152 nan 8.210 nan 0.000 0.429 40 R N 4.043 124.731 120.500 0.313 0.000 2.346 40 R HA 0.356 4.696 4.340 0.001 0.000 0.311 40 R C -1.297 175.193 176.300 0.318 0.000 0.983 40 R CA -0.485 55.736 56.100 0.201 0.000 0.880 40 R CB 1.291 31.666 30.300 0.124 0.000 1.100 40 R HN 0.568 nan 8.270 nan 0.000 0.453 41 D N 1.212 121.748 120.400 0.227 0.000 2.442 41 D HA 0.140 4.781 4.640 0.001 0.000 0.254 41 D C 0.922 177.357 176.300 0.225 0.000 1.069 41 D CA -0.396 53.798 54.000 0.323 0.000 1.017 41 D CB 1.437 42.440 40.800 0.339 0.000 1.172 41 D HN 0.491 nan 8.370 nan 0.000 0.561 42 R N 0.566 121.237 120.500 0.284 0.000 2.237 42 R HA -0.078 4.263 4.340 0.001 0.000 0.219 42 R C -0.317 175.988 176.300 0.009 0.000 1.080 42 R CA 1.302 57.462 56.100 0.099 0.000 0.995 42 R CB 0.147 30.503 30.300 0.094 0.000 0.875 42 R HN 0.265 nan 8.270 nan 0.000 0.462 43 D N -0.428 120.003 120.400 0.051 0.000 2.417 43 D HA 0.245 4.886 4.640 0.001 0.000 0.207 43 D C 0.648 176.965 176.300 0.028 0.000 1.075 43 D CA 0.999 55.005 54.000 0.010 0.000 0.851 43 D CB 1.383 42.181 40.800 -0.003 0.000 0.976 43 D HN 0.455 nan 8.370 nan 0.000 0.505 44 G N 0.044 108.865 108.800 0.034 0.000 2.368 44 G HA2 0.186 4.146 3.960 0.001 0.000 0.269 44 G HA3 0.186 4.146 3.960 0.001 0.000 0.269 44 G C -1.702 173.179 174.900 -0.031 0.000 1.291 44 G CA -0.787 44.300 45.100 -0.022 0.000 0.903 44 G HN -0.069 nan 8.290 nan 0.000 0.483 45 I N 0.492 121.027 120.570 -0.058 0.000 2.648 45 I HA 0.706 4.876 4.170 0.001 0.000 0.304 45 I C -0.050 176.103 176.117 0.059 0.000 1.009 45 I CA -0.964 60.322 61.300 -0.023 0.000 1.114 45 I CB 1.353 39.293 38.000 -0.100 0.000 1.293 45 I HN 0.331 nan 8.210 nan 0.000 0.449 46 V N 4.439 124.425 119.914 0.120 0.000 2.638 46 V HA 0.363 4.484 4.120 0.001 0.000 0.306 46 V C -0.217 175.883 176.094 0.011 0.000 1.052 46 V CA -0.790 61.530 62.300 0.033 0.000 0.885 46 V CB 2.009 33.884 31.823 0.087 0.000 0.999 46 V HN 0.746 nan 8.190 nan 0.000 0.424 47 Q N 4.090 123.800 119.800 -0.149 0.000 2.278 47 Q HA 0.529 4.870 4.340 0.001 0.000 0.257 47 Q C -1.408 174.422 176.000 -0.284 0.000 0.928 47 Q CA -0.602 54.973 55.803 -0.380 0.000 0.932 47 Q CB 1.328 29.932 28.738 -0.224 0.000 1.221 47 Q HN 0.623 nan 8.270 nan 0.000 0.434 48 I N 4.165 124.533 120.570 -0.338 0.000 2.355 48 I HA 0.208 4.378 4.170 0.001 0.000 0.288 48 I C 0.174 176.159 176.117 -0.220 0.000 0.999 48 I CA -0.423 60.762 61.300 -0.192 0.000 1.163 48 I CB 1.015 38.928 38.000 -0.146 0.000 1.316 48 I HN 0.617 nan 8.210 nan 0.000 0.454 49 T N 2.886 117.355 114.554 -0.142 0.000 2.771 49 T HA 0.781 5.131 4.350 0.001 0.000 0.281 49 T C -0.200 174.379 174.700 -0.201 0.000 0.982 49 T CA -0.677 61.302 62.100 -0.201 0.000 0.978 49 T CB 1.685 70.534 68.868 -0.032 0.000 0.930 49 T HN 0.694 nan 8.240 nan 0.000 0.447 50 A N 5.523 128.172 122.820 -0.286 0.000 2.664 50 A HA 0.672 4.992 4.320 0.001 0.000 0.338 50 A C -2.926 174.630 177.584 -0.045 0.000 1.280 50 A CA -1.761 50.206 52.037 -0.116 0.000 0.809 50 A CB 0.276 19.247 19.000 -0.048 0.000 1.114 50 A HN 0.665 nan 8.150 nan 0.000 0.479 51 P HA 0.133 nan 4.420 nan 0.000 0.271 51 P C 0.859 178.101 177.300 -0.097 0.000 1.216 51 P CA -0.272 62.796 63.100 -0.053 0.000 0.776 51 P CB 1.040 32.702 31.700 -0.064 0.000 0.881 52 K N 3.737 123.992 120.400 -0.242 0.000 2.074 52 K HA -0.236 4.085 4.320 0.001 0.000 0.209 52 K C 1.632 177.946 176.600 -0.477 0.000 1.048 52 K CA 1.983 57.759 56.287 -0.852 0.000 0.926 52 K CB -0.124 31.841 32.500 -0.891 0.000 0.713 52 K HN 0.319 nan 8.250 nan 0.000 0.444 53 K N 0.241 120.485 120.400 -0.260 0.000 2.504 53 K HA -0.076 4.244 4.320 0.001 0.000 0.195 53 K C 1.115 177.641 176.600 -0.124 0.000 1.036 53 K CA 1.246 57.432 56.287 -0.167 0.000 0.984 53 K CB 0.284 32.719 32.500 -0.108 0.000 0.788 53 K HN 0.042 nan 8.250 nan 0.000 0.488 54 K N 0.531 120.860 120.400 -0.119 0.000 2.412 54 K HA 0.105 4.425 4.320 0.001 0.000 0.202 54 K C 0.098 176.660 176.600 -0.063 0.000 1.102 54 K CA 0.258 56.501 56.287 -0.074 0.000 1.027 54 K CB 1.448 33.918 32.500 -0.050 0.000 0.931 54 K HN 0.133 nan 8.250 nan 0.000 0.557 55 V N -0.732 119.136 119.914 -0.077 0.000 2.994 55 V HA 0.362 4.482 4.120 0.001 0.000 0.318 55 V C -0.521 175.550 176.094 -0.038 0.000 1.085 55 V CA -1.237 61.044 62.300 -0.032 0.000 0.998 55 V CB 1.662 33.502 31.823 0.029 0.000 1.063 55 V HN 0.018 nan 8.190 nan 0.000 0.447 56 D N 2.185 122.582 120.400 -0.005 0.000 2.458 56 D HA 0.244 4.884 4.640 0.001 0.000 0.243 56 D C -1.681 174.636 176.300 0.028 0.000 1.146 56 D CA -0.987 53.013 54.000 0.000 0.000 0.877 56 D CB 1.520 42.325 40.800 0.009 0.000 1.176 56 D HN 0.368 nan 8.370 nan 0.000 0.461 57 P HA -0.184 nan 4.420 nan 0.000 0.215 57 P C 0.945 178.306 177.300 0.102 0.000 1.157 57 P CA 1.151 64.278 63.100 0.045 0.000 0.874 57 P CB 0.156 31.860 31.700 0.008 0.000 0.790 58 E N -0.750 119.485 120.200 0.057 0.000 2.118 58 E HA -0.171 4.179 4.350 0.001 0.000 0.195 58 E C 1.886 178.518 176.600 0.053 0.000 0.992 58 E CA 0.857 57.286 56.400 0.048 0.000 0.804 58 E CB -1.168 28.547 29.700 0.026 0.000 0.741 58 E HN 0.171 nan 8.360 nan 0.000 0.458 59 L N 0.367 121.627 121.223 0.061 0.000 2.027 59 L HA -0.100 4.240 4.340 0.001 0.000 0.206 59 L C 2.158 179.074 176.870 0.076 0.000 1.074 59 L CA 1.484 56.355 54.840 0.051 0.000 0.745 59 L CB -1.220 40.867 42.059 0.047 0.000 0.898 59 L HN -0.012 nan 8.230 nan 0.000 0.433 60 F N 1.373 121.295 119.950 -0.047 0.000 2.065 60 F HA -0.280 4.247 4.527 0.000 0.000 0.298 60 F C 2.415 178.190 175.800 -0.042 0.000 1.112 60 F CA 2.207 60.174 58.000 -0.054 0.000 1.212 60 F CB -0.326 38.643 39.000 -0.052 0.000 0.975 60 F HN 0.165 nan 8.300 nan 0.000 0.476 61 K N -0.092 120.350 120.400 0.070 0.000 2.097 61 K HA -0.192 4.128 4.320 0.001 0.000 0.206 61 K C 2.049 178.615 176.600 -0.056 0.000 1.049 61 K CA 1.606 57.887 56.287 -0.011 0.000 0.933 61 K CB -1.128 31.394 32.500 0.037 0.000 0.717 61 K HN 0.361 nan 8.250 nan 0.000 0.442 62 L N 1.793 122.993 121.223 -0.039 0.000 2.027 62 L HA -0.096 4.244 4.340 0.001 0.000 0.206 62 L C 2.218 179.049 176.870 -0.066 0.000 1.074 62 L CA 1.294 56.109 54.840 -0.042 0.000 0.745 62 L CB -0.364 41.680 42.059 -0.025 0.000 0.898 62 L HN 0.042 nan 8.230 nan 0.000 0.433 63 I N 0.811 121.324 120.570 -0.095 0.000 2.145 63 I HA -0.260 3.911 4.170 0.001 0.000 0.244 63 I C -0.379 175.681 176.117 -0.094 0.000 1.075 63 I CA 1.800 63.038 61.300 -0.103 0.000 1.332 63 I CB -1.935 35.974 38.000 -0.152 0.000 1.033 63 I HN 0.349 nan 8.210 nan 0.000 0.410 64 P HA -0.138 nan 4.420 nan 0.000 0.230 64 P C 0.987 178.255 177.300 -0.054 0.000 1.158 64 P CA 1.368 64.412 63.100 -0.093 0.000 0.769 64 P CB -0.110 31.514 31.700 -0.127 0.000 0.807 65 K N -0.719 119.652 120.400 -0.048 0.000 2.361 65 K HA 0.131 4.451 4.320 0.001 0.000 0.196 65 K C 1.020 177.609 176.600 -0.019 0.000 1.039 65 K CA -0.023 56.247 56.287 -0.030 0.000 1.001 65 K CB -0.082 32.402 32.500 -0.027 0.000 0.795 65 K HN 0.212 nan 8.250 nan 0.000 0.495 66 L N 2.005 123.217 121.223 -0.018 0.000 2.456 66 L HA 0.105 4.445 4.340 0.001 0.000 0.272 66 L C 0.597 177.474 176.870 0.011 0.000 1.189 66 L CA 0.098 54.937 54.840 -0.002 0.000 0.846 66 L CB 0.366 42.426 42.059 0.003 0.000 1.111 66 L HN 0.082 nan 8.230 nan 0.000 0.475 67 R N 1.080 121.594 120.500 0.022 0.000 2.919 67 R HA 0.426 4.766 4.340 0.001 0.000 0.260 67 R C -0.604 175.729 176.300 0.054 0.000 1.067 67 R CA -0.941 55.176 56.100 0.028 0.000 1.003 67 R CB 2.007 32.320 30.300 0.022 0.000 1.192 67 R HN 0.545 nan 8.270 nan 0.000 0.488 68 S N 2.307 118.036 115.700 0.048 0.000 2.558 68 S HA -0.033 4.437 4.470 0.001 0.000 0.288 68 S C 0.253 174.935 174.600 0.137 0.000 1.318 68 S CA 0.394 58.639 58.200 0.077 0.000 1.056 68 S CB 0.254 63.468 63.200 0.023 0.000 0.853 68 S HN 0.609 nan 8.310 nan 0.000 0.505 69 E N -0.447 119.892 120.200 0.230 0.000 3.673 69 E HA -0.175 4.175 4.350 0.001 0.000 0.309 69 E C -0.665 176.128 176.600 0.322 0.000 0.819 69 E CA 0.834 57.452 56.400 0.363 0.000 1.111 69 E CB -1.582 28.297 29.700 0.298 0.000 1.561 69 E HN 0.653 nan 8.360 nan 0.000 0.450 70 D N 0.135 120.630 120.400 0.159 0.000 2.382 70 D HA 0.216 4.857 4.640 0.001 0.000 0.245 70 D C 0.259 176.503 176.300 -0.092 0.000 1.120 70 D CA -0.100 53.922 54.000 0.037 0.000 0.890 70 D CB 0.986 41.794 40.800 0.013 0.000 1.201 70 D HN -0.190 nan 8.370 nan 0.000 0.433 71 V N 2.812 122.579 119.914 -0.244 0.000 2.406 71 V HA 0.346 4.466 4.120 0.001 0.000 0.272 71 V C 0.397 176.304 176.094 -0.311 0.000 1.043 71 V CA -0.498 61.512 62.300 -0.483 0.000 0.915 71 V CB 1.046 32.510 31.823 -0.599 0.000 0.988 71 V HN 0.379 nan 8.190 nan 0.000 0.466 72 V N 2.228 121.980 119.914 -0.271 0.000 2.962 72 V HA 1.052 5.172 4.120 0.001 0.000 0.313 72 V C -0.248 175.746 176.094 -0.167 0.000 1.099 72 V CA -0.917 61.276 62.300 -0.179 0.000 0.971 72 V CB 1.929 33.700 31.823 -0.086 0.000 1.028 72 V HN 1.022 nan 8.190 nan 0.000 0.430 73 A N 2.648 125.391 122.820 -0.128 0.000 2.371 73 A HA 0.933 5.253 4.320 0.001 0.000 0.311 73 A C -0.927 176.655 177.584 -0.003 0.000 1.068 73 A CA -0.699 51.305 52.037 -0.055 0.000 0.744 73 A CB 1.889 20.877 19.000 -0.019 0.000 1.239 73 A HN 1.472 nan 8.150 nan 0.000 0.435 74 V N 1.813 121.738 119.914 0.019 0.000 2.638 74 V HA 0.483 4.603 4.120 0.001 0.000 0.306 74 V C -0.281 175.834 176.094 0.035 0.000 1.052 74 V CA -0.533 61.780 62.300 0.021 0.000 0.885 74 V CB 1.724 33.553 31.823 0.011 0.000 0.999 74 V HN 1.019 nan 8.190 nan 0.000 0.424 75 E N 2.842 123.060 120.200 0.031 0.000 2.166 75 E HA 0.761 5.112 4.350 0.001 0.000 0.275 75 E C -0.071 176.541 176.600 0.020 0.000 0.941 75 E CA -0.159 56.259 56.400 0.029 0.000 0.784 75 E CB 1.820 31.537 29.700 0.027 0.000 1.115 75 E HN 0.924 nan 8.360 nan 0.000 0.399 76 G N 1.527 110.338 108.800 0.019 0.000 2.554 76 G HA2 0.391 4.352 3.960 0.001 0.000 0.306 76 G HA3 0.391 4.352 3.960 0.001 0.000 0.306 76 G C -1.508 173.399 174.900 0.013 0.000 1.320 76 G CA -0.592 44.516 45.100 0.014 0.000 0.800 76 G HN 0.426 nan 8.290 nan 0.000 0.481 77 V N 0.607 120.530 119.914 0.016 0.000 2.417 77 V HA 0.441 4.561 4.120 0.001 0.000 0.291 77 V C 0.423 176.537 176.094 0.034 0.000 1.024 77 V CA -0.674 61.636 62.300 0.017 0.000 0.861 77 V CB 1.393 33.226 31.823 0.018 0.000 0.985 77 V HN 0.594 nan 8.190 nan 0.000 0.436 78 V N 5.057 124.987 119.914 0.026 0.000 2.585 78 V HA 0.112 4.232 4.120 0.001 0.000 0.296 78 V C 0.543 176.702 176.094 0.109 0.000 1.035 78 V CA 0.221 62.551 62.300 0.049 0.000 1.084 78 V CB 0.628 32.440 31.823 -0.018 0.000 0.953 78 V HN 0.952 nan 8.190 nan 0.000 0.483 79 N N 4.375 123.155 118.700 0.133 0.000 2.577 79 N HA 0.330 5.070 4.740 0.001 0.000 0.275 79 N C -1.223 174.375 175.510 0.146 0.000 1.091 79 N CA -0.460 52.680 53.050 0.150 0.000 0.843 79 N CB 0.834 39.379 38.487 0.098 0.000 1.295 79 N HN 0.461 nan 8.380 nan 0.000 0.530 80 F N 1.635 121.665 119.950 0.134 0.000 2.456 80 F HA 0.240 4.770 4.527 0.005 0.000 0.358 80 F C 1.266 177.135 175.800 0.115 0.000 1.095 80 F CA 0.615 58.711 58.000 0.160 0.000 1.216 80 F CB 1.524 40.587 39.000 0.106 0.000 1.125 80 F HN 0.188 nan 8.300 nan 0.000 0.549 81 T N 4.420 119.085 114.554 0.185 0.000 2.957 81 T HA 0.303 4.654 4.350 0.001 0.000 0.336 81 T C -2.377 172.383 174.700 0.101 0.000 1.462 81 T CA -1.411 60.767 62.100 0.131 0.000 1.073 81 T CB 1.771 70.694 68.868 0.091 0.000 1.319 81 T HN 0.181 nan 8.240 nan 0.000 0.485 82 P HA 0.137 nan 4.420 nan 0.000 0.225 82 P C 0.994 178.323 177.300 0.050 0.000 1.156 82 P CA 0.661 63.803 63.100 0.070 0.000 0.787 82 P CB 0.138 31.876 31.700 0.063 0.000 0.802 83 K N -0.413 120.017 120.400 0.051 0.000 2.360 83 K HA 0.066 4.387 4.320 0.001 0.000 0.201 83 K C 0.808 177.428 176.600 0.033 0.000 1.046 83 K CA 0.371 56.684 56.287 0.044 0.000 0.945 83 K CB -0.201 32.334 32.500 0.059 0.000 0.750 83 K HN 0.095 nan 8.250 nan 0.000 0.464 84 A N 1.459 124.291 122.820 0.021 0.000 2.260 84 A HA 0.147 4.467 4.320 0.001 0.000 0.314 84 A C 0.753 178.329 177.584 -0.013 0.000 1.257 84 A CA -0.524 51.509 52.037 -0.007 0.000 0.871 84 A CB 0.847 19.804 19.000 -0.072 0.000 1.166 84 A HN -0.034 nan 8.150 nan 0.000 0.522 85 K N 2.025 122.425 120.400 0.000 0.000 2.281 85 K HA -0.048 4.272 4.320 0.001 0.000 0.203 85 K C 0.642 177.228 176.600 -0.023 0.000 1.046 85 K CA 1.303 57.586 56.287 -0.006 0.000 0.938 85 K CB -0.103 32.392 32.500 -0.009 0.000 0.737 85 K HN 0.816 nan 8.250 nan 0.000 0.458 86 L N -1.063 120.119 121.223 -0.067 0.000 2.667 86 L HA 0.126 4.466 4.340 0.001 0.000 0.232 86 L C 1.305 178.098 176.870 -0.128 0.000 1.138 86 L CA 0.374 55.145 54.840 -0.116 0.000 0.921 86 L CB 0.490 42.424 42.059 -0.209 0.000 1.180 86 L HN 0.378 nan 8.230 nan 0.000 0.487 87 G N 1.156 109.911 108.800 -0.075 0.000 2.399 87 G HA2 -0.314 3.646 3.960 0.001 0.000 0.216 87 G HA3 -0.314 3.646 3.960 0.001 0.000 0.216 87 G C 0.155 174.984 174.900 -0.118 0.000 1.096 87 G CA 0.237 45.351 45.100 0.022 0.000 0.650 87 G HN 0.308 nan 8.290 nan 0.000 0.512 88 F N 0.659 120.349 119.950 -0.433 0.000 2.790 88 F HA 0.915 5.444 4.527 0.003 0.000 0.337 88 F C -0.512 175.127 175.800 -0.270 0.000 1.163 88 F CA -0.488 57.158 58.000 -0.589 0.000 0.997 88 F CB 1.248 39.441 39.000 -1.345 0.000 1.437 88 F HN 0.549 nan 8.300 nan 0.000 0.512 89 E N 0.569 120.729 120.200 -0.066 0.000 2.423 89 E HA 0.472 4.822 4.350 0.001 0.000 0.280 89 E C -2.129 174.535 176.600 0.107 0.000 1.030 89 E CA -0.954 55.398 56.400 -0.080 0.000 0.812 89 E CB 2.545 32.212 29.700 -0.055 0.000 1.313 89 E HN 0.549 nan 8.360 nan 0.000 0.456 90 I N 2.061 122.660 120.570 0.049 0.000 2.404 90 I HA 0.292 4.463 4.170 0.001 0.000 0.293 90 I C -0.149 175.973 176.117 0.009 0.000 0.992 90 I CA -0.941 60.395 61.300 0.061 0.000 1.149 90 I CB 1.273 39.312 38.000 0.065 0.000 1.315 90 I HN 0.549 nan 8.210 nan 0.000 0.446 91 L N 8.100 129.333 121.223 0.015 0.000 2.288 91 L HA 0.312 4.652 4.340 0.001 0.000 0.283 91 L C -2.015 174.854 176.870 -0.003 0.000 1.072 91 L CA -1.685 53.154 54.840 -0.002 0.000 0.862 91 L CB 0.437 42.501 42.059 0.007 0.000 1.245 91 L HN 0.289 nan 8.230 nan 0.000 0.432 92 P HA -0.006 nan 4.420 nan 0.000 0.262 92 P C -0.303 176.996 177.300 -0.002 0.000 1.182 92 P CA 0.273 63.368 63.100 -0.008 0.000 0.761 92 P CB 1.324 33.012 31.700 -0.021 0.000 0.795 93 E N 1.634 121.836 120.200 0.003 0.000 2.421 93 E HA 0.150 4.500 4.350 0.001 0.000 0.209 93 E C 0.387 176.991 176.600 0.008 0.000 0.871 93 E CA 0.138 56.541 56.400 0.005 0.000 1.064 93 E CB 0.595 30.298 29.700 0.006 0.000 1.075 93 E HN 0.422 nan 8.360 nan 0.000 0.513 94 K N 1.072 121.478 120.400 0.010 0.000 2.543 94 K HA 0.482 4.803 4.320 0.001 0.000 0.255 94 K C -1.558 175.049 176.600 0.012 0.000 0.934 94 K CA -0.369 55.927 56.287 0.014 0.000 0.810 94 K CB 2.231 34.743 32.500 0.020 0.000 1.315 94 K HN -0.076 nan 8.250 nan 0.000 0.433 95 I N 2.851 123.425 120.570 0.007 0.000 2.533 95 I HA 0.408 4.578 4.170 0.001 0.000 0.290 95 I C -0.771 175.342 176.117 -0.007 0.000 1.056 95 I CA -1.189 60.109 61.300 -0.003 0.000 1.057 95 I CB 2.247 40.238 38.000 -0.015 0.000 1.240 95 I HN 0.155 nan 8.210 nan 0.000 0.423 96 V N 6.282 126.184 119.914 -0.020 0.000 2.656 96 V HA 0.373 4.494 4.120 0.001 0.000 0.307 96 V C -0.255 175.785 176.094 -0.091 0.000 1.051 96 V CA -0.769 61.508 62.300 -0.039 0.000 0.893 96 V CB 2.452 34.267 31.823 -0.014 0.000 0.999 96 V HN 0.384 nan 8.190 nan 0.000 0.426 97 V N 6.033 125.893 119.914 -0.089 0.000 2.334 97 V HA 0.261 4.382 4.120 0.001 0.000 0.267 97 V C 1.007 177.011 176.094 -0.151 0.000 1.040 97 V CA -0.059 62.175 62.300 -0.111 0.000 0.866 97 V CB 1.000 32.780 31.823 -0.072 0.000 1.019 97 V HN 0.768 nan 8.190 nan 0.000 0.468 98 L N 3.309 124.394 121.223 -0.230 0.000 2.179 98 L HA 0.147 4.487 4.340 0.001 0.000 0.208 98 L C 0.893 177.649 176.870 -0.190 0.000 1.096 98 L CA 1.075 55.747 54.840 -0.281 0.000 0.779 98 L CB -0.065 41.736 42.059 -0.429 0.000 0.922 98 L HN 0.732 nan 8.230 nan 0.000 0.443 99 N N -1.367 117.236 118.700 -0.162 0.000 2.710 99 N HA 0.257 4.997 4.740 0.001 0.000 0.257 99 N C -1.192 174.277 175.510 -0.069 0.000 1.140 99 N CA -0.608 52.381 53.050 -0.102 0.000 0.953 99 N CB 1.408 39.837 38.487 -0.097 0.000 1.664 99 N HN -0.098 nan 8.380 nan 0.000 0.497 100 R N 1.181 121.664 120.500 -0.028 0.000 2.598 100 R HA 0.794 5.135 4.340 0.001 0.000 0.279 100 R C -0.687 175.635 176.300 0.036 0.000 0.984 100 R CA -0.850 55.251 56.100 0.000 0.000 0.999 100 R CB 1.511 31.810 30.300 -0.001 0.000 1.114 100 R HN 0.477 nan 8.270 nan 0.000 0.493 101 A N 1.787 124.645 122.820 0.063 0.000 2.312 101 A HA 0.320 4.640 4.320 0.001 0.000 0.328 101 A C -0.459 177.170 177.584 0.074 0.000 1.158 101 A CA -0.553 51.542 52.037 0.097 0.000 0.821 101 A CB 0.871 19.958 19.000 0.145 0.000 1.170 101 A HN 0.741 nan 8.150 nan 0.000 0.490 102 E N 0.021 120.269 120.200 0.080 0.000 2.283 102 E HA 0.534 4.884 4.350 0.001 0.000 0.271 102 E C -0.538 176.099 176.600 0.061 0.000 1.031 102 E CA -0.153 56.283 56.400 0.061 0.000 0.868 102 E CB 1.154 30.891 29.700 0.061 0.000 1.094 102 E HN 0.700 nan 8.360 nan 0.000 0.401 103 T N 1.624 116.204 114.554 0.044 0.000 2.863 103 T HA 0.555 4.906 4.350 0.001 0.000 0.285 103 T C -2.235 172.483 174.700 0.030 0.000 1.009 103 T CA -1.581 60.540 62.100 0.035 0.000 0.989 103 T CB 1.165 70.046 68.868 0.023 0.000 1.004 103 T HN 0.299 nan 8.240 nan 0.000 0.455 104 P HA 0.534 nan 4.420 nan 0.000 0.278 104 P C -0.758 176.563 177.300 0.036 0.000 1.258 104 P CA -0.912 62.202 63.100 0.024 0.000 0.811 104 P CB 0.607 32.316 31.700 0.014 0.000 1.063 105 L N 1.934 123.175 121.223 0.030 0.000 2.395 105 L HA 0.208 4.549 4.340 0.001 0.000 0.269 105 L C -1.082 175.793 176.870 0.010 0.000 1.133 105 L CA -1.504 53.357 54.840 0.034 0.000 0.812 105 L CB 0.280 42.351 42.059 0.021 0.000 1.125 105 L HN 0.315 nan 8.230 nan 0.000 0.452 106 P HA -0.065 nan 4.420 nan 0.000 0.215 106 P C -0.259 177.006 177.300 -0.059 0.000 1.153 106 P CA 1.235 64.322 63.100 -0.023 0.000 0.853 106 P CB 0.247 31.915 31.700 -0.053 0.000 0.788 107 L N -2.535 118.632 121.223 -0.094 0.000 2.303 107 L HA 0.451 4.792 4.340 0.001 0.000 0.256 107 L C -0.453 176.380 176.870 -0.062 0.000 1.034 107 L CA -1.154 53.634 54.840 -0.087 0.000 0.832 107 L CB 1.492 43.471 42.059 -0.132 0.000 1.403 107 L HN -0.336 nan 8.230 nan 0.000 0.419 108 D N 0.824 121.197 120.400 -0.045 0.000 2.428 108 D HA 0.282 4.922 4.640 0.001 0.000 0.221 108 D C -1.933 174.363 176.300 -0.006 0.000 1.123 108 D CA -1.933 52.052 54.000 -0.025 0.000 0.869 108 D CB 1.631 42.418 40.800 -0.022 0.000 1.032 108 D HN 0.115 nan 8.370 nan 0.000 0.506 109 P HA -0.062 nan 4.420 nan 0.000 0.226 109 P C 1.151 178.569 177.300 0.196 0.000 1.153 109 P CA 0.935 64.083 63.100 0.080 0.000 0.777 109 P CB 0.161 31.933 31.700 0.120 0.000 0.794 110 T N -5.219 109.423 114.554 0.147 0.000 3.067 110 T HA 0.208 4.558 4.350 0.001 0.000 0.261 110 T C 1.641 176.416 174.700 0.124 0.000 1.110 110 T CA 0.726 62.939 62.100 0.189 0.000 1.113 110 T CB -0.993 67.858 68.868 -0.028 0.000 0.917 110 T HN 0.205 nan 8.240 nan 0.000 0.499 111 G N 1.069 109.904 108.800 0.059 0.000 2.143 111 G HA2 -0.298 3.662 3.960 0.001 0.000 0.249 111 G HA3 -0.298 3.662 3.960 0.001 0.000 0.249 111 G C 0.712 175.617 174.900 0.009 0.000 0.981 111 G CA 0.619 45.736 45.100 0.028 0.000 0.665 111 G HN 0.557 nan 8.290 nan 0.000 0.528 112 K N -0.131 120.269 120.400 0.000 0.000 1.967 112 K HA 0.248 4.569 4.320 0.001 0.000 0.212 112 K C 1.508 178.099 176.600 -0.015 0.000 1.044 112 K CA 1.453 57.732 56.287 -0.014 0.000 0.942 112 K CB -0.229 32.254 32.500 -0.028 0.000 0.726 112 K HN 0.357 nan 8.250 nan 0.000 0.440 113 V N 3.440 123.343 119.914 -0.018 0.000 2.405 113 V HA 0.080 4.200 4.120 0.001 0.000 0.264 113 V C -0.017 176.066 176.094 -0.018 0.000 1.048 113 V CA -0.616 61.673 62.300 -0.018 0.000 0.966 113 V CB 0.798 32.609 31.823 -0.020 0.000 1.015 113 V HN 0.193 nan 8.190 nan 0.000 0.477 114 K N 3.602 123.992 120.400 -0.017 0.000 2.295 114 K HA 0.645 4.965 4.320 0.001 0.000 0.270 114 K C 0.094 176.682 176.600 -0.020 0.000 1.011 114 K CA 0.066 56.343 56.287 -0.018 0.000 0.953 114 K CB 1.335 33.826 32.500 -0.016 0.000 0.956 114 K HN 0.775 nan 8.250 nan 0.000 0.477 115 A N 2.134 124.940 122.820 -0.023 0.000 2.374 115 A HA 0.412 4.733 4.320 0.001 0.000 0.317 115 A C -0.479 177.093 177.584 -0.020 0.000 1.094 115 A CA -0.741 51.282 52.037 -0.023 0.000 0.765 115 A CB 0.872 19.852 19.000 -0.033 0.000 1.268 115 A HN 0.546 nan 8.150 nan 0.000 0.438 116 E N 0.770 120.961 120.200 -0.015 0.000 2.398 116 E HA 0.070 4.420 4.350 0.001 0.000 0.263 116 E C 1.082 177.674 176.600 -0.013 0.000 1.046 116 E CA -0.399 55.994 56.400 -0.011 0.000 0.908 116 E CB 0.836 30.533 29.700 -0.005 0.000 0.963 116 E HN 0.641 nan 8.360 nan 0.000 0.431 117 L N 2.877 124.093 121.223 -0.011 0.000 2.051 117 L HA -0.256 4.084 4.340 0.001 0.000 0.214 117 L C 1.356 178.223 176.870 -0.005 0.000 1.076 117 L CA 1.993 56.827 54.840 -0.010 0.000 0.758 117 L CB -0.300 41.755 42.059 -0.007 0.000 0.890 117 L HN 0.450 nan 8.230 nan 0.000 0.433 118 D N -1.362 119.040 120.400 0.003 0.000 2.144 118 D HA -0.150 4.490 4.640 0.001 0.000 0.199 118 D C 2.016 178.321 176.300 0.009 0.000 0.984 118 D CA 1.798 55.805 54.000 0.012 0.000 0.834 118 D CB -0.065 40.746 40.800 0.018 0.000 0.955 118 D HN 0.428 nan 8.370 nan 0.000 0.465 119 T N 1.160 115.713 114.554 -0.002 0.000 2.777 119 T HA -0.093 4.257 4.350 0.001 0.000 0.266 119 T C 1.958 176.641 174.700 -0.028 0.000 1.040 119 T CA 0.760 62.854 62.100 -0.009 0.000 1.141 119 T CB 0.036 68.894 68.868 -0.016 0.000 0.868 119 T HN 0.192 nan 8.240 nan 0.000 0.444 120 R N 0.947 121.424 120.500 -0.038 0.000 2.081 120 R HA 0.068 4.408 4.340 0.001 0.000 0.235 120 R C 2.477 178.738 176.300 -0.065 0.000 1.131 120 R CA 0.966 57.027 56.100 -0.065 0.000 0.960 120 R CB -0.792 29.475 30.300 -0.054 0.000 0.856 120 R HN 0.380 nan 8.270 nan 0.000 0.436 121 L N 0.980 122.183 121.223 -0.033 0.000 2.141 121 L HA -0.149 4.191 4.340 0.001 0.000 0.209 121 L C 1.633 178.518 176.870 0.024 0.000 1.094 121 L CA 1.049 55.875 54.840 -0.023 0.000 0.763 121 L CB -0.452 41.613 42.059 0.010 0.000 0.908 121 L HN 0.098 nan 8.230 nan 0.000 0.437 122 D N 0.010 120.434 120.400 0.039 0.000 2.264 122 D HA -0.081 4.560 4.640 0.001 0.000 0.208 122 D C 0.780 177.144 176.300 0.107 0.000 0.966 122 D CA 0.966 55.015 54.000 0.083 0.000 0.864 122 D CB -0.024 40.813 40.800 0.062 0.000 0.933 122 D HN 0.345 nan 8.370 nan 0.000 0.499 123 N N 0.627 119.336 118.700 0.014 0.000 2.644 123 N HA 0.094 4.834 4.740 0.001 0.000 0.313 123 N C 0.856 176.228 175.510 -0.230 0.000 1.863 123 N CA -0.167 52.828 53.050 -0.091 0.000 0.918 123 N CB 1.369 39.706 38.487 -0.251 0.000 1.320 123 N HN -0.138 nan 8.380 nan 0.000 0.490 124 R N 0.745 121.208 120.500 -0.062 0.000 2.139 124 R HA -0.123 4.218 4.340 0.001 0.000 0.243 124 R C 1.763 177.975 176.300 -0.146 0.000 1.145 124 R CA 1.506 57.503 56.100 -0.173 0.000 0.976 124 R CB -0.659 29.430 30.300 -0.353 0.000 0.866 124 R HN 0.463 nan 8.270 nan 0.000 0.449 125 F N -2.401 117.514 119.950 -0.058 0.000 2.234 125 F HA -0.072 4.456 4.527 0.000 0.000 0.299 125 F C 1.844 177.587 175.800 -0.095 0.000 1.087 125 F CA 0.723 58.687 58.000 -0.059 0.000 1.340 125 F CB -0.400 38.604 39.000 0.007 0.000 1.031 125 F HN -0.094 nan 8.300 nan 0.000 0.500 126 M N 0.997 120.010 119.600 -0.977 0.000 2.160 126 M HA -0.093 4.387 4.480 0.001 0.000 0.264 126 M C 1.769 177.853 176.300 -0.359 0.000 1.073 126 M CA 1.445 56.335 55.300 -0.683 0.000 1.142 126 M CB -1.055 31.080 32.600 -0.775 0.000 1.358 126 M HN 0.233 nan 8.290 nan 0.000 0.422 127 D N 0.349 120.558 120.400 -0.318 0.000 2.149 127 D HA -0.152 4.488 4.640 0.001 0.000 0.198 127 D C 1.778 177.989 176.300 -0.148 0.000 0.990 127 D CA 1.076 54.961 54.000 -0.193 0.000 0.839 127 D CB 0.027 40.729 40.800 -0.164 0.000 0.948 127 D HN 0.173 nan 8.370 nan 0.000 0.460 128 L N 0.167 121.287 121.223 -0.172 0.000 2.551 128 L HA 0.084 4.425 4.340 0.001 0.000 0.228 128 L C 2.130 178.912 176.870 -0.146 0.000 1.153 128 L CA 0.711 55.471 54.840 -0.133 0.000 0.851 128 L CB -0.139 41.821 42.059 -0.165 0.000 0.959 128 L HN -0.024 nan 8.230 nan 0.000 0.451 129 R N -0.548 119.837 120.500 -0.191 0.000 2.280 129 R HA 0.037 4.377 4.340 0.001 0.000 0.207 129 R C 0.302 176.520 176.300 -0.137 0.000 1.043 129 R CA 0.243 56.213 56.100 -0.216 0.000 1.006 129 R CB -0.093 30.054 30.300 -0.256 0.000 0.885 129 R HN 0.273 nan 8.270 nan 0.000 0.467 130 R N 1.022 121.462 120.500 -0.099 0.000 2.265 130 R HA 0.120 4.461 4.340 0.001 0.000 0.314 130 R C -1.984 174.274 176.300 -0.070 0.000 1.053 130 R CA -1.851 54.208 56.100 -0.068 0.000 0.931 130 R CB 0.772 31.044 30.300 -0.046 0.000 1.024 130 R HN -0.132 nan 8.270 nan 0.000 0.457 131 P HA -0.246 nan 4.420 nan 0.000 0.216 131 P C 0.932 178.202 177.300 -0.049 0.000 1.150 131 P CA 1.308 64.364 63.100 -0.074 0.000 0.843 131 P CB 0.263 31.907 31.700 -0.093 0.000 0.787 132 E N -0.696 119.477 120.200 -0.044 0.000 2.204 132 E HA -0.073 4.277 4.350 0.001 0.000 0.194 132 E C 1.840 178.417 176.600 -0.038 0.000 0.989 132 E CA 1.066 57.441 56.400 -0.042 0.000 0.824 132 E CB -1.239 28.437 29.700 -0.040 0.000 0.756 132 E HN 0.158 nan 8.360 nan 0.000 0.477 133 V N 1.198 121.104 119.914 -0.013 0.000 2.500 133 V HA -0.134 3.986 4.120 0.001 0.000 0.243 133 V C 2.407 178.578 176.094 0.128 0.000 1.039 133 V CA 1.489 63.816 62.300 0.046 0.000 1.053 133 V CB -0.420 31.430 31.823 0.044 0.000 0.695 133 V HN 0.171 nan 8.190 nan 0.000 0.463 134 M N 1.368 121.007 119.600 0.065 0.000 2.213 134 M HA -0.044 4.436 4.480 0.001 0.000 0.263 134 M C 2.001 178.336 176.300 0.058 0.000 1.062 134 M CA 2.066 57.413 55.300 0.077 0.000 1.105 134 M CB -0.717 31.881 32.600 -0.004 0.000 1.385 134 M HN 0.245 nan 8.290 nan 0.000 0.417 135 A N 0.313 123.132 122.820 -0.002 0.000 1.883 135 A HA -0.153 4.167 4.320 0.001 0.000 0.217 135 A C 2.209 179.747 177.584 -0.078 0.000 1.186 135 A CA 2.106 54.122 52.037 -0.035 0.000 0.624 135 A CB -1.140 17.831 19.000 -0.049 0.000 0.822 135 A HN 0.608 nan 8.150 nan 0.000 0.444 136 I N -1.806 118.674 120.570 -0.151 0.000 2.163 136 I HA -0.271 3.899 4.170 0.001 0.000 0.243 136 I C 2.242 178.100 176.117 -0.431 0.000 1.085 136 I CA 1.539 62.636 61.300 -0.338 0.000 1.347 136 I CB -0.388 37.301 38.000 -0.518 0.000 1.044 136 I HN 0.338 nan 8.210 nan 0.000 0.408 137 F N 0.904 120.816 119.950 -0.063 0.000 2.325 137 F HA -0.123 4.404 4.527 0.000 0.000 0.299 137 F C 2.445 178.220 175.800 -0.042 0.000 1.090 137 F CA 1.146 59.109 58.000 -0.062 0.000 1.392 137 F CB -0.330 38.620 39.000 -0.083 0.000 1.053 137 F HN -0.113 nan 8.300 nan 0.000 0.521 138 K N 0.335 120.781 120.400 0.076 0.000 2.062 138 K HA -0.083 4.237 4.320 0.001 0.000 0.205 138 K C 2.012 178.640 176.600 0.046 0.000 1.051 138 K CA 1.244 57.562 56.287 0.053 0.000 0.941 138 K CB -0.276 32.239 32.500 0.024 0.000 0.719 138 K HN 0.240 nan 8.250 nan 0.000 0.440 139 I N 0.895 121.468 120.570 0.005 0.000 2.286 139 I HA -0.292 3.879 4.170 0.001 0.000 0.248 139 I C 2.660 178.811 176.117 0.056 0.000 1.115 139 I CA 1.040 62.352 61.300 0.019 0.000 1.392 139 I CB -0.180 37.797 38.000 -0.040 0.000 1.065 139 I HN 0.165 nan 8.210 nan 0.000 0.418 140 R N 0.457 120.965 120.500 0.013 0.000 2.083 140 R HA -0.214 4.126 4.340 0.001 0.000 0.237 140 R C 2.473 178.913 176.300 0.233 0.000 1.137 140 R CA 2.105 58.263 56.100 0.097 0.000 0.951 140 R CB -0.392 29.907 30.300 -0.002 0.000 0.851 140 R HN 0.160 nan 8.270 nan 0.000 0.434 141 S N -0.324 115.451 115.700 0.125 0.000 2.383 141 S HA -0.111 4.359 4.470 0.001 0.000 0.229 141 S C 1.875 176.599 174.600 0.206 0.000 1.030 141 S CA 1.712 59.980 58.200 0.113 0.000 1.002 141 S CB -0.187 63.046 63.200 0.055 0.000 0.829 141 S HN 0.515 nan 8.310 nan 0.000 0.467 142 S N 0.546 116.378 115.700 0.219 0.000 2.383 142 S HA -0.043 4.427 4.470 0.001 0.000 0.227 142 S C 1.872 176.624 174.600 0.253 0.000 1.026 142 S CA 1.195 59.595 58.200 0.333 0.000 0.981 142 S CB -0.400 63.038 63.200 0.396 0.000 0.818 142 S HN 0.410 nan 8.310 nan 0.000 0.472 143 V N 1.109 121.157 119.914 0.222 0.000 2.343 143 V HA -0.160 3.960 4.120 0.001 0.000 0.247 143 V C 1.924 178.045 176.094 0.046 0.000 1.051 143 V CA 1.679 64.048 62.300 0.116 0.000 1.036 143 V CB -0.784 31.087 31.823 0.079 0.000 0.654 143 V HN 0.391 nan 8.190 nan 0.000 0.451 144 F N 0.590 120.559 119.950 0.031 0.000 2.134 144 F HA -0.162 4.365 4.527 0.000 0.000 0.299 144 F C 2.431 178.246 175.800 0.026 0.000 1.097 144 F CA 2.170 60.200 58.000 0.049 0.000 1.264 144 F CB -0.454 38.571 39.000 0.040 0.000 1.001 144 F HN 0.058 nan 8.300 nan 0.000 0.479 145 K N 0.460 120.950 120.400 0.149 0.000 2.002 145 K HA -0.161 4.160 4.320 0.001 0.000 0.209 145 K C 2.311 178.816 176.600 -0.158 0.000 1.048 145 K CA 1.300 57.585 56.287 -0.003 0.000 0.930 145 K CB -0.401 32.064 32.500 -0.059 0.000 0.714 145 K HN 0.161 nan 8.250 nan 0.000 0.438 146 A N 0.924 123.542 122.820 -0.337 0.000 1.892 146 A HA -0.158 4.163 4.320 0.001 0.000 0.218 146 A C 2.299 179.846 177.584 -0.061 0.000 1.188 146 A CA 2.001 53.854 52.037 -0.307 0.000 0.631 146 A CB -0.919 17.920 19.000 -0.269 0.000 0.822 146 A HN 0.207 nan 8.150 nan 0.000 0.447 147 V N -0.089 119.770 119.914 -0.092 0.000 2.287 147 V HA -0.303 3.817 4.120 0.001 0.000 0.248 147 V C 2.681 178.719 176.094 -0.093 0.000 1.053 147 V CA 2.417 64.622 62.300 -0.159 0.000 1.027 147 V CB -0.819 30.921 31.823 -0.138 0.000 0.646 147 V HN 0.546 nan 8.190 nan 0.000 0.447 148 R N -0.253 120.277 120.500 0.050 0.000 2.092 148 R HA -0.139 4.202 4.340 0.001 0.000 0.231 148 R C 2.064 178.416 176.300 0.088 0.000 1.119 148 R CA 1.634 57.806 56.100 0.120 0.000 0.970 148 R CB -0.424 30.009 30.300 0.222 0.000 0.864 148 R HN 0.522 nan 8.270 nan 0.000 0.440 149 D N 0.312 120.732 120.400 0.032 0.000 2.097 149 D HA -0.179 4.462 4.640 0.001 0.000 0.195 149 D C 1.525 177.802 176.300 -0.039 0.000 0.989 149 D CA 1.039 55.061 54.000 0.036 0.000 0.827 149 D CB -0.320 40.494 40.800 0.023 0.000 0.966 149 D HN 0.066 nan 8.370 nan 0.000 0.456 150 F N 0.335 120.052 119.950 -0.389 0.000 2.095 150 F HA -0.161 4.366 4.527 0.000 0.000 0.298 150 F C 2.119 177.770 175.800 -0.248 0.000 1.104 150 F CA 1.287 58.946 58.000 -0.568 0.000 1.232 150 F CB -0.467 38.004 39.000 -0.882 0.000 0.987 150 F HN -0.104 nan 8.300 nan 0.000 0.475 151 F N -0.662 119.209 119.950 -0.133 0.000 2.095 151 F HA -0.316 4.211 4.527 0.000 0.000 0.298 151 F C 2.908 178.729 175.800 0.035 0.000 1.104 151 F CA 1.827 59.710 58.000 -0.195 0.000 1.232 151 F CB -0.760 37.794 39.000 -0.743 0.000 0.987 151 F HN 0.122 nan 8.300 nan 0.000 0.475 152 H N 0.612 119.784 119.070 0.169 0.000 2.357 152 H HA -0.135 4.421 4.556 0.000 0.000 0.301 152 H C 1.874 177.251 175.328 0.082 0.000 1.082 152 H CA 1.839 57.992 56.048 0.175 0.000 1.342 152 H CB -0.084 29.766 29.762 0.147 0.000 1.389 152 H HN 0.361 nan 8.280 nan 0.000 0.511 153 E N 0.144 120.309 120.200 -0.057 0.000 2.209 153 E HA -0.154 4.197 4.350 0.001 0.000 0.196 153 E C 0.917 177.408 176.600 -0.182 0.000 0.993 153 E CA 1.074 57.375 56.400 -0.164 0.000 0.819 153 E CB 0.004 29.571 29.700 -0.221 0.000 0.745 153 E HN 0.510 nan 8.360 nan 0.000 0.477 154 N N -0.833 117.800 118.700 -0.111 0.000 2.251 154 N HA 0.131 4.871 4.740 0.001 0.000 0.217 154 N C 0.176 175.805 175.510 0.198 0.000 1.124 154 N CA 0.513 53.607 53.050 0.073 0.000 0.843 154 N CB 1.454 40.076 38.487 0.225 0.000 1.024 154 N HN 0.174 nan 8.380 nan 0.000 0.501 155 G N -0.082 108.755 108.800 0.061 0.000 2.147 155 G HA2 -0.284 3.677 3.960 0.001 0.000 0.244 155 G HA3 -0.284 3.677 3.960 0.001 0.000 0.244 155 G C -0.303 174.562 174.900 -0.058 0.000 1.005 155 G CA -0.293 44.782 45.100 -0.041 0.000 0.713 155 G HN 0.228 nan 8.290 nan 0.000 0.515 156 F N -0.154 119.837 119.950 0.068 0.000 2.385 156 F HA 0.691 5.218 4.527 0.000 0.000 0.336 156 F C 1.022 176.946 175.800 0.208 0.000 1.100 156 F CA -0.978 57.106 58.000 0.141 0.000 1.116 156 F CB 1.056 40.197 39.000 0.235 0.000 1.166 156 F HN -0.018 nan 8.300 nan 0.000 0.511 157 I N 1.949 122.646 120.570 0.212 0.000 2.377 157 I HA 0.205 4.376 4.170 0.001 0.000 0.293 157 I C -0.076 175.984 176.117 -0.095 0.000 0.987 157 I CA -0.696 60.662 61.300 0.097 0.000 1.185 157 I CB 1.578 39.576 38.000 -0.004 0.000 1.341 157 I HN 0.559 nan 8.210 nan 0.000 0.455 158 E N 7.232 127.263 120.200 -0.282 0.000 2.259 158 E HA 0.412 4.763 4.350 0.001 0.000 0.281 158 E C -0.938 175.326 176.600 -0.561 0.000 1.037 158 E CA -0.424 55.479 56.400 -0.830 0.000 0.854 158 E CB 0.978 30.201 29.700 -0.795 0.000 1.051 158 E HN 0.546 nan 8.360 nan 0.000 0.409 159 I N 0.970 121.150 120.570 -0.651 0.000 3.067 159 I HA 0.572 4.742 4.170 0.001 0.000 0.312 159 I C -1.221 174.466 176.117 -0.716 0.000 1.073 159 I CA -1.108 59.912 61.300 -0.466 0.000 1.016 159 I CB 1.950 39.809 38.000 -0.235 0.000 1.227 159 I HN 0.482 nan 8.210 nan 0.000 0.456 160 H N 0.683 119.688 119.070 -0.109 0.000 2.782 160 H HA 0.576 5.132 4.556 0.000 0.000 0.347 160 H C -0.739 174.529 175.328 -0.101 0.000 1.038 160 H CA -0.555 55.441 56.048 -0.087 0.000 1.255 160 H CB 1.929 31.655 29.762 -0.061 0.000 1.623 160 H HN 0.831 nan 8.280 nan 0.000 0.525 161 T N 0.308 114.844 114.554 -0.030 0.000 2.932 161 T HA 0.502 4.853 4.350 0.001 0.000 0.289 161 T C -2.723 171.874 174.700 -0.171 0.000 1.039 161 T CA -2.496 59.510 62.100 -0.156 0.000 1.024 161 T CB 1.807 70.582 68.868 -0.155 0.000 1.090 161 T HN 0.281 nan 8.240 nan 0.000 0.496 162 P HA 0.161 nan 4.420 nan 0.000 0.264 162 P C -0.039 177.230 177.300 -0.052 0.000 1.183 162 P CA -0.271 62.700 63.100 -0.216 0.000 0.763 162 P CB 0.716 32.209 31.700 -0.345 0.000 0.807 163 K N 1.971 122.383 120.400 0.020 0.000 2.352 163 K HA 0.264 4.584 4.320 0.001 0.000 0.194 163 K C 0.855 177.520 176.600 0.107 0.000 1.038 163 K CA 0.225 56.588 56.287 0.126 0.000 1.023 163 K CB 0.304 32.913 32.500 0.182 0.000 0.840 163 K HN 0.506 nan 8.250 nan 0.000 0.519 164 I N 2.883 123.471 120.570 0.029 0.000 2.330 164 I HA 0.269 4.439 4.170 0.001 0.000 0.289 164 I C -0.354 175.755 176.117 -0.015 0.000 1.001 164 I CA -1.026 60.273 61.300 -0.001 0.000 1.193 164 I CB 0.719 38.686 38.000 -0.054 0.000 1.345 164 I HN -0.086 nan 8.210 nan 0.000 0.461 165 I N 2.864 123.481 120.570 0.077 0.000 2.828 165 I HA 0.756 4.926 4.170 0.001 0.000 0.302 165 I C 0.429 176.632 176.117 0.143 0.000 1.101 165 I CA -0.423 60.941 61.300 0.107 0.000 1.031 165 I CB 2.138 40.267 38.000 0.215 0.000 1.231 165 I HN 0.437 nan 8.210 nan 0.000 0.427 166 A N 1.942 124.802 122.820 0.066 0.000 2.014 166 A HA 0.157 4.477 4.320 0.001 0.000 0.210 166 A C 1.298 178.969 177.584 0.145 0.000 1.188 166 A CA 0.886 52.995 52.037 0.120 0.000 0.731 166 A CB -0.717 18.272 19.000 -0.018 0.000 0.858 166 A HN 0.880 nan 8.150 nan 0.000 0.464 167 T N 0.537 115.082 114.554 -0.014 0.000 2.708 167 T HA 0.319 4.669 4.350 0.001 0.000 0.257 167 T C 0.381 175.038 174.700 -0.071 0.000 1.002 167 T CA 0.136 62.191 62.100 -0.074 0.000 1.269 167 T CB -0.175 68.654 68.868 -0.065 0.000 0.966 167 T HN 0.747 nan 8.240 nan 0.000 0.534 168 A N 4.566 127.274 122.820 -0.187 0.000 2.981 168 A HA 0.398 4.718 4.320 0.001 0.000 0.280 168 A C 1.166 178.713 177.584 -0.061 0.000 1.743 168 A CA -0.350 51.535 52.037 -0.252 0.000 1.430 168 A CB -0.930 17.892 19.000 -0.298 0.000 1.085 168 A HN 1.018 nan 8.150 nan 0.000 0.597 169 T N 1.362 115.978 114.554 0.103 0.000 2.743 169 T HA 0.270 4.621 4.350 0.001 0.000 0.290 169 T C 0.031 174.943 174.700 0.353 0.000 0.908 169 T CA -0.158 62.183 62.100 0.401 0.000 1.092 169 T CB -0.343 68.660 68.868 0.225 0.000 0.882 169 T HN 0.675 nan 8.240 nan 0.000 0.531 170 E N 2.153 122.679 120.200 0.544 0.000 5.191 170 E HA -0.124 4.227 4.350 0.001 0.000 0.242 170 E C 0.053 176.738 176.600 0.141 0.000 1.756 170 E CA 1.409 58.018 56.400 0.348 0.000 1.170 170 E CB -1.186 28.637 29.700 0.206 0.000 0.962 170 E HN 1.131 nan 8.360 nan 0.000 0.326 171 G N 0.916 109.769 108.800 0.087 0.000 2.911 171 G HA2 0.903 4.863 3.960 0.001 0.000 0.299 171 G HA3 0.903 4.863 3.960 0.001 0.000 0.299 171 G C 0.075 174.963 174.900 -0.020 0.000 1.283 171 G CA 0.567 45.666 45.100 -0.001 0.000 0.805 171 G HN 0.870 nan 8.290 nan 0.000 0.548 172 G N -1.837 106.933 108.800 -0.050 0.000 2.452 172 G HA2 0.588 4.548 3.960 0.001 0.000 0.224 172 G HA3 0.588 4.548 3.960 0.001 0.000 0.224 172 G C 0.424 175.292 174.900 -0.053 0.000 1.208 172 G CA 1.325 46.403 45.100 -0.037 0.000 0.946 172 G HN 1.545 nan 8.290 nan 0.000 0.481 173 T N -2.724 111.809 114.554 -0.036 0.000 3.753 173 T HA 0.504 4.855 4.350 0.001 0.000 0.299 173 T C 0.732 175.392 174.700 -0.068 0.000 1.202 173 T CA 1.375 63.453 62.100 -0.037 0.000 0.945 173 T CB 0.231 69.089 68.868 -0.016 0.000 2.279 173 T HN 1.149 nan 8.240 nan 0.000 0.509 174 E N -0.053 120.089 120.200 -0.096 0.000 2.971 174 E HA -0.144 4.207 4.350 0.001 0.000 0.278 174 E C -0.754 175.735 176.600 -0.186 0.000 1.009 174 E CA 0.228 56.539 56.400 -0.148 0.000 0.862 174 E CB -1.682 27.962 29.700 -0.094 0.000 1.436 174 E HN 0.520 nan 8.360 nan 0.000 0.434 175 L N 0.190 121.322 121.223 -0.152 0.000 2.342 175 L HA 0.499 4.840 4.340 0.001 0.000 0.271 175 L C 0.022 176.862 176.870 -0.051 0.000 1.008 175 L CA -0.754 54.061 54.840 -0.041 0.000 0.818 175 L CB 1.030 43.111 42.059 0.035 0.000 1.296 175 L HN -0.084 nan 8.230 nan 0.000 0.427 176 F N 4.310 124.386 119.950 0.210 0.000 2.368 176 F HA 0.260 4.787 4.527 0.001 0.000 0.362 176 F C -1.676 174.198 175.800 0.124 0.000 1.137 176 F CA -1.875 56.203 58.000 0.131 0.000 1.161 176 F CB 0.764 39.799 39.000 0.058 0.000 1.265 176 F HN 0.185 nan 8.300 nan 0.000 0.530 177 P HA 0.075 nan 4.420 nan 0.000 0.271 177 P C -0.511 176.731 177.300 -0.097 0.000 1.220 177 P CA 0.084 63.138 63.100 -0.077 0.000 0.768 177 P CB 1.381 33.037 31.700 -0.075 0.000 0.848 178 M N 2.282 121.753 119.600 -0.214 0.000 2.796 178 M HA 0.409 4.890 4.480 0.001 0.000 0.303 178 M C -0.283 175.928 176.300 -0.149 0.000 1.240 178 M CA -1.056 54.162 55.300 -0.137 0.000 0.831 178 M CB 2.364 34.913 32.600 -0.086 0.000 1.750 178 M HN 0.100 nan 8.290 nan 0.000 0.484 179 K N 0.943 121.280 120.400 -0.105 0.000 2.483 179 K HA 0.256 4.576 4.320 0.001 0.000 0.256 179 K C -1.803 174.752 176.600 -0.075 0.000 0.961 179 K CA -0.188 56.045 56.287 -0.090 0.000 0.873 179 K CB 0.575 33.008 32.500 -0.113 0.000 1.107 179 K HN 0.445 nan 8.250 nan 0.000 0.432 180 Y N 6.945 127.182 120.300 -0.105 0.000 2.880 180 Y HA 0.248 4.798 4.550 0.000 0.000 0.329 180 Y C -0.158 175.813 175.900 0.118 0.000 1.156 180 Y CA -0.292 57.781 58.100 -0.045 0.000 1.348 180 Y CB -0.537 37.953 38.460 0.050 0.000 1.280 180 Y HN 0.795 nan 8.280 nan 0.000 0.516 181 F N 0.401 120.191 119.950 -0.267 0.000 2.271 181 F HA -0.501 4.026 4.527 0.000 0.000 0.306 181 F C 1.755 177.503 175.800 -0.086 0.000 1.484 181 F CA 1.638 59.519 58.000 -0.197 0.000 1.166 181 F CB -0.827 38.024 39.000 -0.248 0.000 3.762 181 F HN 0.270 nan 8.300 nan 0.000 0.149 182 E N 0.277 120.588 120.200 0.184 0.000 2.107 182 E HA -0.020 4.330 4.350 0.001 0.000 0.191 182 E C 0.499 177.144 176.600 0.075 0.000 0.982 182 E CA 1.280 57.733 56.400 0.088 0.000 0.809 182 E CB -0.130 29.609 29.700 0.065 0.000 0.756 182 E HN 0.308 nan 8.360 nan 0.000 0.459 183 E N 1.207 121.482 120.200 0.126 0.000 2.390 183 E HA 0.127 4.477 4.350 0.001 0.000 0.261 183 E C -1.032 175.607 176.600 0.064 0.000 1.076 183 E CA -0.156 56.307 56.400 0.106 0.000 0.905 183 E CB 0.572 30.374 29.700 0.170 0.000 0.984 183 E HN 0.045 nan 8.360 nan 0.000 0.427 184 D N 0.630 121.026 120.400 -0.007 0.000 2.278 184 D HA 0.644 5.285 4.640 0.001 0.000 0.245 184 D C -0.796 175.400 176.300 -0.174 0.000 1.052 184 D CA -0.895 53.042 54.000 -0.106 0.000 0.834 184 D CB 1.694 42.403 40.800 -0.153 0.000 1.194 184 D HN 0.364 nan 8.370 nan 0.000 0.481 185 A N 0.886 123.557 122.820 -0.249 0.000 2.726 185 A HA 0.904 5.225 4.320 0.001 0.000 0.248 185 A C -1.381 175.865 177.584 -0.564 0.000 1.249 185 A CA -0.797 51.096 52.037 -0.240 0.000 0.846 185 A CB 0.929 19.902 19.000 -0.044 0.000 1.391 185 A HN 0.452 nan 8.150 nan 0.000 0.497 186 F N -1.753 118.215 119.950 0.030 0.000 2.645 186 F HA 0.566 5.093 4.527 0.000 0.000 0.310 186 F C -0.822 175.018 175.800 0.067 0.000 1.102 186 F CA -0.673 57.362 58.000 0.058 0.000 0.952 186 F CB 1.610 40.646 39.000 0.061 0.000 1.326 186 F HN 0.242 nan 8.300 nan 0.000 0.456 187 L N 2.271 123.679 121.223 0.310 0.000 2.276 187 L HA 0.627 4.968 4.340 0.001 0.000 0.286 187 L C 0.335 177.424 176.870 0.366 0.000 1.061 187 L CA -0.575 54.402 54.840 0.228 0.000 0.807 187 L CB 0.591 42.697 42.059 0.079 0.000 1.177 187 L HN 0.725 nan 8.230 nan 0.000 0.429 188 A N 3.922 126.949 122.820 0.346 0.000 2.483 188 A HA 0.221 4.542 4.320 0.001 0.000 0.238 188 A C 0.749 178.501 177.584 0.280 0.000 1.070 188 A CA 0.093 52.302 52.037 0.287 0.000 0.770 188 A CB 0.129 19.278 19.000 0.248 0.000 1.008 188 A HN 0.857 nan 8.150 nan 0.000 0.497 189 Q N 0.427 120.330 119.800 0.172 0.000 2.317 189 Q HA 0.289 4.630 4.340 0.001 0.000 0.220 189 Q C 0.167 176.203 176.000 0.061 0.000 0.873 189 Q CA 0.583 56.453 55.803 0.112 0.000 0.936 189 Q CB 0.659 29.445 28.738 0.080 0.000 1.105 189 Q HN 0.616 nan 8.270 nan 0.000 0.520 190 S N 0.028 115.772 115.700 0.073 0.000 2.552 190 S HA 0.344 4.814 4.470 0.001 0.000 0.272 190 S C -2.696 171.952 174.600 0.080 0.000 1.150 190 S CA -1.043 57.186 58.200 0.048 0.000 0.849 190 S CB 1.318 64.529 63.200 0.017 0.000 1.113 190 S HN -0.197 nan 8.310 nan 0.000 0.458 191 P HA 0.214 nan 4.420 nan 0.000 0.261 191 P C 1.048 178.401 177.300 0.088 0.000 1.352 191 P CA -0.109 63.076 63.100 0.141 0.000 0.891 191 P CB 0.328 32.073 31.700 0.074 0.000 1.383 192 Q N 1.203 120.982 119.800 -0.034 0.000 2.045 192 Q HA -0.228 4.113 4.340 0.001 0.000 0.215 192 Q C 1.822 177.709 176.000 -0.188 0.000 1.026 192 Q CA 2.082 57.767 55.803 -0.196 0.000 0.885 192 Q CB -1.261 27.245 28.738 -0.386 0.000 0.984 192 Q HN 0.195 nan 8.270 nan 0.000 0.414 193 L N -1.174 119.910 121.223 -0.231 0.000 2.083 193 L HA -0.204 4.137 4.340 0.001 0.000 0.209 193 L C 2.368 179.206 176.870 -0.053 0.000 1.083 193 L CA 1.627 56.312 54.840 -0.258 0.000 0.752 193 L CB -0.715 41.056 42.059 -0.480 0.000 0.899 193 L HN 0.383 nan 8.230 nan 0.000 0.433 194 Y N 0.829 121.190 120.300 0.103 0.000 2.314 194 Y HA -0.200 4.350 4.550 0.001 0.000 0.293 194 Y C 2.701 178.612 175.900 0.018 0.000 1.129 194 Y CA 1.128 59.286 58.100 0.098 0.000 1.201 194 Y CB -0.169 38.347 38.460 0.092 0.000 0.999 194 Y HN 0.241 nan 8.280 nan 0.000 0.541 195 K N 0.322 120.794 120.400 0.120 0.000 2.296 195 K HA -0.120 4.201 4.320 0.001 0.000 0.200 195 K C 1.450 178.009 176.600 -0.069 0.000 1.048 195 K CA 1.272 57.562 56.287 0.006 0.000 0.966 195 K CB -0.206 32.277 32.500 -0.028 0.000 0.754 195 K HN 0.389 nan 8.250 nan 0.000 0.466 196 Q N 0.721 120.502 119.800 -0.033 0.000 2.212 196 Q HA 0.089 4.429 4.340 0.001 0.000 0.199 196 Q C 2.121 177.947 176.000 -0.290 0.000 0.950 196 Q CA 0.763 56.485 55.803 -0.134 0.000 0.863 196 Q CB -0.004 28.864 28.738 0.217 0.000 0.944 196 Q HN 0.337 nan 8.270 nan 0.000 0.465 197 I N 0.467 120.975 120.570 -0.102 0.000 2.226 197 I HA -0.250 3.920 4.170 0.001 0.000 0.245 197 I C 1.878 177.904 176.117 -0.152 0.000 1.100 197 I CA 0.786 62.010 61.300 -0.125 0.000 1.374 197 I CB -0.042 37.995 38.000 0.061 0.000 1.057 197 I HN 0.275 nan 8.210 nan 0.000 0.413 198 M N -0.519 119.018 119.600 -0.105 0.000 2.549 198 M HA -0.098 4.383 4.480 0.001 0.000 0.260 198 M C 1.970 178.156 176.300 -0.189 0.000 1.076 198 M CA 1.212 56.446 55.300 -0.110 0.000 1.090 198 M CB -0.777 31.780 32.600 -0.072 0.000 1.418 198 M HN 0.225 nan 8.290 nan 0.000 0.486 199 M N -0.986 118.423 119.600 -0.318 0.000 2.476 199 M HA 0.049 4.530 4.480 0.001 0.000 0.262 199 M C 1.706 177.790 176.300 -0.360 0.000 1.079 199 M CA 0.786 55.837 55.300 -0.415 0.000 1.104 199 M CB -1.084 31.033 32.600 -0.804 0.000 1.409 199 M HN 0.242 nan 8.290 nan 0.000 0.467 200 A N -0.502 122.126 122.820 -0.320 0.000 2.308 200 A HA 0.102 4.422 4.320 0.001 0.000 0.217 200 A C 2.045 179.555 177.584 -0.124 0.000 1.216 200 A CA 0.847 52.746 52.037 -0.230 0.000 0.864 200 A CB -0.361 18.486 19.000 -0.255 0.000 0.902 200 A HN 0.493 nan 8.150 nan 0.000 0.499 201 S N -2.112 113.520 115.700 -0.114 0.000 2.503 201 S HA 0.377 4.847 4.470 0.001 0.000 0.217 201 S C 1.500 176.073 174.600 -0.046 0.000 0.999 201 S CA 1.210 59.370 58.200 -0.066 0.000 0.914 201 S CB 0.008 63.172 63.200 -0.060 0.000 0.782 201 S HN 1.710 nan 8.310 nan 0.000 0.520 202 G N 1.041 109.813 108.800 -0.047 0.000 2.195 202 G HA2 -0.226 3.734 3.960 0.001 0.000 0.224 202 G HA3 -0.226 3.734 3.960 0.001 0.000 0.224 202 G C 0.650 175.534 174.900 -0.026 0.000 0.990 202 G CA 0.233 45.330 45.100 -0.006 0.000 0.639 202 G HN 0.462 nan 8.290 nan 0.000 0.514 203 L N -0.179 121.010 121.223 -0.058 0.000 2.127 203 L HA -0.003 4.337 4.340 0.001 0.000 0.211 203 L C 2.136 178.945 176.870 -0.102 0.000 1.089 203 L CA 1.947 56.741 54.840 -0.077 0.000 0.757 203 L CB -0.343 41.664 42.059 -0.087 0.000 0.899 203 L HN 0.374 nan 8.230 nan 0.000 0.434 204 D N -0.977 119.368 120.400 -0.092 0.000 3.958 204 D HA -0.237 4.403 4.640 0.001 0.000 0.210 204 D C 0.371 176.545 176.300 -0.209 0.000 1.329 204 D CA 1.969 55.916 54.000 -0.090 0.000 2.355 204 D CB -0.508 40.282 40.800 -0.016 0.000 1.233 204 D HN 0.348 nan 8.370 nan 0.000 0.407 205 R N 0.649 120.939 120.500 -0.349 0.000 2.371 205 R HA 0.613 4.954 4.340 0.001 0.000 0.312 205 R C -0.011 176.074 176.300 -0.359 0.000 0.980 205 R CA -0.580 55.096 56.100 -0.705 0.000 0.867 205 R CB 2.088 31.471 30.300 -1.528 0.000 1.163 205 R HN 0.243 nan 8.270 nan 0.000 0.492 206 V N 0.285 120.174 119.914 -0.040 0.000 3.074 206 V HA 0.845 4.965 4.120 0.001 0.000 0.314 206 V C -1.086 175.096 176.094 0.148 0.000 1.117 206 V CA -1.098 61.232 62.300 0.051 0.000 1.014 206 V CB 1.961 33.732 31.823 -0.086 0.000 1.057 206 V HN 0.790 nan 8.190 nan 0.000 0.438 207 Y N -1.050 119.109 120.300 -0.235 0.000 2.624 207 Y HA 0.876 5.426 4.550 0.001 0.000 0.334 207 Y C -1.077 174.619 175.900 -0.338 0.000 1.155 207 Y CA -0.819 56.982 58.100 -0.497 0.000 1.046 207 Y CB 1.760 39.394 38.460 -1.377 0.000 1.316 207 Y HN 0.972 nan 8.280 nan 0.000 0.457 208 E N 2.783 122.881 120.200 -0.171 0.000 2.321 208 E HA 0.534 4.885 4.350 0.001 0.000 0.281 208 E C -2.056 174.601 176.600 0.095 0.000 0.910 208 E CA -0.756 55.542 56.400 -0.170 0.000 0.770 208 E CB 2.005 31.606 29.700 -0.164 0.000 1.225 208 E HN 0.793 nan 8.360 nan 0.000 0.417 209 I N 3.394 124.082 120.570 0.196 0.000 2.437 209 I HA 0.656 4.826 4.170 0.001 0.000 0.279 209 I C -0.366 175.981 176.117 0.383 0.000 1.028 209 I CA -0.401 61.127 61.300 0.381 0.000 1.142 209 I CB 1.265 39.591 38.000 0.543 0.000 1.266 209 I HN 0.525 nan 8.210 nan 0.000 0.461 210 A N 7.521 130.445 122.820 0.174 0.000 2.602 210 A HA 0.888 5.208 4.320 0.001 0.000 0.290 210 A C -2.974 174.258 177.584 -0.587 0.000 1.114 210 A CA -1.495 50.421 52.037 -0.203 0.000 0.683 210 A CB 1.651 20.589 19.000 -0.103 0.000 1.281 210 A HN 0.306 nan 8.150 nan 0.000 0.416 211 P HA 0.442 nan 4.420 nan 0.000 0.268 211 P C -0.741 176.053 177.300 -0.842 0.000 1.205 211 P CA 0.367 62.785 63.100 -1.135 0.000 0.771 211 P CB 0.219 31.349 31.700 -0.950 0.000 0.858 212 I N -0.940 119.102 120.570 -0.879 0.000 2.730 212 I HA 0.641 4.812 4.170 0.001 0.000 0.298 212 I C -1.117 174.524 176.117 -0.793 0.000 1.089 212 I CA -1.252 59.677 61.300 -0.619 0.000 1.041 212 I CB 2.003 39.880 38.000 -0.205 0.000 1.235 212 I HN 0.018 nan 8.210 nan 0.000 0.423 213 F N 2.958 122.986 119.950 0.130 0.000 2.507 213 F HA 0.734 5.262 4.527 0.001 0.000 0.325 213 F C 0.012 175.975 175.800 0.272 0.000 1.116 213 F CA -0.603 57.559 58.000 0.270 0.000 0.930 213 F CB 1.998 41.202 39.000 0.341 0.000 1.146 213 F HN 0.447 nan 8.300 nan 0.000 0.447 214 R N 1.524 122.276 120.500 0.420 0.000 2.515 214 R HA 0.731 5.072 4.340 0.001 0.000 0.291 214 R C -1.220 175.015 176.300 -0.108 0.000 1.046 214 R CA -0.708 55.448 56.100 0.094 0.000 0.914 214 R CB 1.768 32.105 30.300 0.062 0.000 1.191 214 R HN 0.803 nan 8.270 nan 0.000 0.435 215 A N 4.999 127.474 122.820 -0.574 0.000 3.016 215 A HA 0.164 4.485 4.320 0.001 0.000 0.303 215 A C -0.153 177.295 177.584 -0.226 0.000 1.507 215 A CA -0.527 51.101 52.037 -0.681 0.000 1.196 215 A CB -0.110 18.189 19.000 -1.167 0.000 1.169 215 A HN 0.690 nan 8.150 nan 0.000 0.544 216 E N 1.604 121.766 120.200 -0.064 0.000 2.229 216 E HA 0.170 4.520 4.350 0.001 0.000 0.283 216 E C -0.500 176.118 176.600 0.029 0.000 1.030 216 E CA -0.606 55.797 56.400 0.004 0.000 0.836 216 E CB 1.240 30.968 29.700 0.046 0.000 1.068 216 E HN 0.451 nan 8.360 nan 0.000 0.401 217 E N 1.919 122.136 120.200 0.027 0.000 2.338 217 E HA -0.076 4.274 4.350 0.001 0.000 0.197 217 E C -0.263 176.169 176.600 -0.280 0.000 1.007 217 E CA 0.923 57.272 56.400 -0.085 0.000 0.849 217 E CB -0.039 29.623 29.700 -0.064 0.000 0.774 217 E HN 0.516 nan 8.360 nan 0.000 0.506 218 H N -0.321 118.788 119.070 0.066 0.000 2.529 218 H HA 0.272 4.828 4.556 0.001 0.000 0.348 218 H C -0.186 175.203 175.328 0.102 0.000 1.079 218 H CA -0.552 55.541 56.048 0.076 0.000 1.198 218 H CB 0.822 30.622 29.762 0.065 0.000 1.521 218 H HN -0.083 nan 8.280 nan 0.000 0.514 219 N N 1.675 120.468 118.700 0.156 0.000 2.492 219 N HA 0.186 4.926 4.740 0.001 0.000 0.260 219 N C -0.330 175.237 175.510 0.096 0.000 1.215 219 N CA 0.436 53.556 53.050 0.116 0.000 0.923 219 N CB 0.745 39.278 38.487 0.076 0.000 1.092 219 N HN 0.710 nan 8.380 nan 0.000 0.448 220 T N -2.622 111.948 114.554 0.027 0.000 2.792 220 T HA 0.192 4.542 4.350 0.001 0.000 0.303 220 T C 0.726 175.350 174.700 -0.127 0.000 1.310 220 T CA -0.825 61.229 62.100 -0.076 0.000 1.007 220 T CB 1.314 70.059 68.868 -0.204 0.000 1.335 220 T HN 0.440 nan 8.240 nan 0.000 0.504 221 T N -1.856 112.615 114.554 -0.139 0.000 3.107 221 T HA 0.244 4.594 4.350 0.001 0.000 0.249 221 T C 1.188 175.797 174.700 -0.152 0.000 1.096 221 T CA -0.182 61.853 62.100 -0.109 0.000 1.012 221 T CB -0.256 68.568 68.868 -0.073 0.000 0.977 221 T HN 0.634 nan 8.240 nan 0.000 0.527 222 R N 0.786 121.102 120.500 -0.308 0.000 2.365 222 R HA 0.254 4.594 4.340 0.001 0.000 0.223 222 R C 0.103 176.262 176.300 -0.235 0.000 0.899 222 R CA -0.058 55.874 56.100 -0.278 0.000 1.059 222 R CB 0.322 30.481 30.300 -0.234 0.000 1.086 222 R HN 0.680 nan 8.270 nan 0.000 0.522 223 H N -1.304 117.799 119.070 0.056 0.000 3.042 223 H HA 0.387 4.943 4.556 0.001 0.000 0.346 223 H C -1.141 174.240 175.328 0.089 0.000 1.294 223 H CA -0.933 55.158 56.048 0.072 0.000 1.141 223 H CB 1.269 31.073 29.762 0.070 0.000 1.872 223 H HN -0.153 nan 8.280 nan 0.000 0.541 224 L N 0.710 122.088 121.223 0.258 0.000 2.309 224 L HA 0.333 4.673 4.340 0.001 0.000 0.261 224 L C 0.750 177.761 176.870 0.235 0.000 1.021 224 L CA -1.081 53.889 54.840 0.216 0.000 0.823 224 L CB 1.684 43.856 42.059 0.188 0.000 1.366 224 L HN 0.530 nan 8.230 nan 0.000 0.423 225 N N 0.474 119.331 118.700 0.263 0.000 2.521 225 N HA -0.027 4.713 4.740 0.001 0.000 0.188 225 N C -0.292 175.459 175.510 0.401 0.000 1.146 225 N CA 0.565 53.836 53.050 0.368 0.000 0.893 225 N CB 0.330 39.110 38.487 0.488 0.000 0.975 225 N HN 0.539 nan 8.380 nan 0.000 0.451 226 E N -0.167 120.190 120.200 0.262 0.000 2.304 226 E HA 0.614 4.965 4.350 0.001 0.000 0.277 226 E C -1.725 174.942 176.600 0.111 0.000 0.898 226 E CA -0.641 55.853 56.400 0.157 0.000 0.764 226 E CB 1.817 31.659 29.700 0.237 0.000 1.216 226 E HN 0.043 nan 8.360 nan 0.000 0.419 227 A N 3.403 126.208 122.820 -0.025 0.000 2.583 227 A HA 0.689 5.010 4.320 0.001 0.000 0.289 227 A C -2.182 175.419 177.584 0.028 0.000 1.151 227 A CA -0.797 51.313 52.037 0.122 0.000 0.695 227 A CB 0.919 19.998 19.000 0.132 0.000 1.290 227 A HN 0.565 nan 8.150 nan 0.000 0.419 228 W N 0.648 122.005 121.300 0.093 0.000 2.417 228 W HA 0.658 5.319 4.660 0.001 0.000 0.315 228 W C 0.503 177.108 176.519 0.144 0.000 1.045 228 W CA 0.050 57.485 57.345 0.151 0.000 1.221 228 W CB 2.121 31.771 29.460 0.317 0.000 1.309 228 W HN 0.650 nan 8.180 nan 0.000 0.453 229 S N 3.828 119.665 115.700 0.227 0.000 2.509 229 S HA 0.682 5.152 4.470 0.001 0.000 0.297 229 S C -0.717 174.021 174.600 0.229 0.000 1.118 229 S CA -0.572 57.741 58.200 0.188 0.000 1.074 229 S CB 0.406 63.663 63.200 0.096 0.000 1.038 229 S HN 0.344 nan 8.310 nan 0.000 0.498 230 I N 3.984 124.700 120.570 0.242 0.000 2.347 230 I HA 0.323 4.494 4.170 0.001 0.000 0.283 230 I C -0.798 175.511 176.117 0.320 0.000 1.058 230 I CA -0.435 61.050 61.300 0.309 0.000 1.202 230 I CB 1.015 39.211 38.000 0.326 0.000 1.386 230 I HN 0.563 nan 8.210 nan 0.000 0.475 231 D N 3.855 124.359 120.400 0.173 0.000 2.181 231 D HA 0.621 5.261 4.640 0.001 0.000 0.248 231 D C -0.456 175.754 176.300 -0.150 0.000 1.020 231 D CA -0.155 53.852 54.000 0.012 0.000 0.891 231 D CB 1.798 42.593 40.800 -0.008 0.000 1.187 231 D HN 0.327 nan 8.370 nan 0.000 0.443 232 S N 0.814 116.259 115.700 -0.425 0.000 2.550 232 S HA 0.574 5.045 4.470 0.001 0.000 0.270 232 S C -1.902 172.512 174.600 -0.310 0.000 1.145 232 S CA -0.689 57.262 58.200 -0.416 0.000 0.852 232 S CB 1.559 64.422 63.200 -0.563 0.000 1.119 232 S HN 0.388 nan 8.310 nan 0.000 0.465 233 E N 2.346 122.502 120.200 -0.074 0.000 2.304 233 E HA 0.613 4.963 4.350 0.001 0.000 0.277 233 E C -1.187 175.439 176.600 0.043 0.000 0.898 233 E CA -0.485 55.908 56.400 -0.012 0.000 0.764 233 E CB 1.508 31.181 29.700 -0.045 0.000 1.216 233 E HN 0.751 nan 8.360 nan 0.000 0.419 234 M N 2.133 121.769 119.600 0.059 0.000 2.393 234 M HA 0.906 5.387 4.480 0.001 0.000 0.299 234 M C -0.993 175.314 176.300 0.011 0.000 1.103 234 M CA -1.121 54.175 55.300 -0.006 0.000 0.910 234 M CB 1.915 34.531 32.600 0.027 0.000 1.659 234 M HN 0.461 nan 8.290 nan 0.000 0.445 235 A N 1.861 124.660 122.820 -0.036 0.000 2.256 235 A HA 0.883 5.204 4.320 0.001 0.000 0.318 235 A C -0.206 177.402 177.584 0.040 0.000 1.103 235 A CA -0.469 51.514 52.037 -0.089 0.000 0.860 235 A CB 0.071 18.906 19.000 -0.275 0.000 1.182 235 A HN 1.096 nan 8.150 nan 0.000 0.501 236 F N -2.179 117.738 119.950 -0.054 0.000 2.988 236 F HA -0.218 4.309 4.527 0.001 0.000 0.287 236 F C 0.748 176.520 175.800 -0.048 0.000 0.781 236 F CA 0.691 58.653 58.000 -0.063 0.000 1.221 236 F CB -2.239 36.723 39.000 -0.063 0.000 1.392 236 F HN 0.666 nan 8.300 nan 0.000 0.425 237 I N -1.642 118.959 120.570 0.051 0.000 3.079 237 I HA 0.275 4.445 4.170 0.001 0.000 0.295 237 I C 1.185 177.311 176.117 0.015 0.000 1.094 237 I CA -0.231 61.097 61.300 0.047 0.000 1.295 237 I CB 0.793 38.822 38.000 0.048 0.000 1.443 237 I HN 0.154 nan 8.210 nan 0.000 0.607 238 E N 0.233 120.447 120.200 0.023 0.000 2.485 238 E HA 0.102 4.452 4.350 0.001 0.000 0.213 238 E C -1.047 175.558 176.600 0.008 0.000 0.923 238 E CA -0.035 56.373 56.400 0.013 0.000 1.054 238 E CB 0.545 30.261 29.700 0.028 0.000 1.077 238 E HN 0.854 nan 8.360 nan 0.000 0.509 239 D N -0.613 119.799 120.400 0.019 0.000 2.694 239 D HA -0.105 4.535 4.640 0.001 0.000 0.260 239 D C 0.478 176.810 176.300 0.054 0.000 1.250 239 D CA -0.431 53.582 54.000 0.023 0.000 0.763 239 D CB 0.357 41.178 40.800 0.035 0.000 1.311 239 D HN -0.106 nan 8.370 nan 0.000 0.420 240 E N 0.243 120.496 120.200 0.088 0.000 2.463 240 E HA -0.224 4.126 4.350 0.001 0.000 0.201 240 E C 0.889 177.501 176.600 0.019 0.000 1.045 240 E CA 1.055 57.555 56.400 0.166 0.000 0.872 240 E CB 0.087 29.981 29.700 0.323 0.000 0.797 240 E HN 0.452 nan 8.360 nan 0.000 0.538 241 E N 1.863 122.045 120.200 -0.030 0.000 2.150 241 E HA -0.157 4.193 4.350 0.001 0.000 0.193 241 E C 1.726 178.255 176.600 -0.118 0.000 0.985 241 E CA 1.317 57.629 56.400 -0.147 0.000 0.814 241 E CB -0.022 29.626 29.700 -0.087 0.000 0.752 241 E HN 0.457 nan 8.360 nan 0.000 0.466 242 E N -0.247 119.947 120.200 -0.011 0.000 2.106 242 E HA -0.118 4.232 4.350 0.001 0.000 0.192 242 E C 2.121 178.788 176.600 0.112 0.000 0.984 242 E CA 1.377 57.807 56.400 0.049 0.000 0.806 242 E CB 0.042 29.787 29.700 0.076 0.000 0.750 242 E HN 0.192 nan 8.360 nan 0.000 0.458 243 V N 1.508 121.500 119.914 0.130 0.000 2.323 243 V HA -0.240 3.881 4.120 0.001 0.000 0.244 243 V C 2.389 178.543 176.094 0.101 0.000 1.041 243 V CA 1.542 64.010 62.300 0.281 0.000 1.025 243 V CB -0.479 31.609 31.823 0.442 0.000 0.656 243 V HN 0.247 nan 8.190 nan 0.000 0.451 244 M N 0.092 119.463 119.600 -0.381 0.000 2.108 244 M HA -0.192 4.289 4.480 0.001 0.000 0.261 244 M C 2.528 178.546 176.300 -0.470 0.000 1.066 244 M CA 2.151 56.905 55.300 -0.910 0.000 1.107 244 M CB -0.596 31.084 32.600 -1.533 0.000 1.356 244 M HN 0.433 nan 8.290 nan 0.000 0.406 245 S N 0.111 115.647 115.700 -0.273 0.000 2.382 245 S HA -0.158 4.312 4.470 0.001 0.000 0.228 245 S C 1.700 176.278 174.600 -0.036 0.000 1.027 245 S CA 1.128 59.239 58.200 -0.149 0.000 0.991 245 S CB -0.300 62.855 63.200 -0.076 0.000 0.823 245 S HN 0.463 nan 8.310 nan 0.000 0.469 246 F N 1.853 121.796 119.950 -0.012 0.000 2.113 246 F HA 0.090 4.617 4.527 0.000 0.000 0.297 246 F C 2.008 177.791 175.800 -0.029 0.000 1.103 246 F CA 1.303 59.361 58.000 0.095 0.000 1.248 246 F CB -0.473 38.682 39.000 0.259 0.000 0.999 246 F HN 0.187 nan 8.300 nan 0.000 0.475 247 L N 0.445 121.646 121.223 -0.037 0.000 2.013 247 L HA -0.269 4.071 4.340 0.001 0.000 0.212 247 L C 2.384 179.024 176.870 -0.383 0.000 1.073 247 L CA 2.376 56.991 54.840 -0.375 0.000 0.753 247 L CB -0.743 41.137 42.059 -0.299 0.000 0.890 247 L HN 0.362 nan 8.230 nan 0.000 0.432 248 E N -0.037 120.029 120.200 -0.222 0.000 2.033 248 E HA -0.290 4.060 4.350 0.001 0.000 0.199 248 E C 2.228 178.485 176.600 -0.572 0.000 1.011 248 E CA 1.681 57.848 56.400 -0.389 0.000 0.815 248 E CB -0.053 29.413 29.700 -0.390 0.000 0.755 248 E HN 0.456 nan 8.360 nan 0.000 0.451 249 R N 0.034 120.204 120.500 -0.551 0.000 2.120 249 R HA -0.130 4.211 4.340 0.001 0.000 0.234 249 R C 2.627 178.244 176.300 -1.139 0.000 1.123 249 R CA 1.055 56.789 56.100 -0.610 0.000 0.975 249 R CB -0.399 29.714 30.300 -0.311 0.000 0.866 249 R HN 0.267 nan 8.270 nan 0.000 0.446 250 L N 0.642 121.003 121.223 -1.437 0.000 2.027 250 L HA -0.135 4.205 4.340 0.001 0.000 0.206 250 L C 2.098 178.450 176.870 -0.864 0.000 1.074 250 L CA 1.439 55.270 54.840 -1.682 0.000 0.745 250 L CB -0.175 41.133 42.059 -1.251 0.000 0.898 250 L HN -0.121 nan 8.230 nan 0.000 0.433 251 V N 0.180 119.752 119.914 -0.570 0.000 2.343 251 V HA -0.265 3.855 4.120 0.001 0.000 0.247 251 V C 2.805 178.767 176.094 -0.219 0.000 1.051 251 V CA 1.590 63.702 62.300 -0.314 0.000 1.036 251 V CB -1.232 30.470 31.823 -0.203 0.000 0.654 251 V HN 0.616 nan 8.190 nan 0.000 0.451 252 A N -0.804 121.874 122.820 -0.237 0.000 1.902 252 A HA -0.294 4.026 4.320 0.001 0.000 0.217 252 A C 2.266 179.772 177.584 -0.130 0.000 1.181 252 A CA 1.979 53.934 52.037 -0.136 0.000 0.623 252 A CB -0.898 17.993 19.000 -0.182 0.000 0.818 252 A HN 0.687 nan 8.150 nan 0.000 0.443 253 H N 0.105 118.969 119.070 -0.343 0.000 2.353 253 H HA -0.088 4.468 4.556 0.000 0.000 0.300 253 H C 2.261 177.517 175.328 -0.119 0.000 1.090 253 H CA 1.810 57.716 56.048 -0.238 0.000 1.327 253 H CB -0.187 29.330 29.762 -0.408 0.000 1.383 253 H HN 0.409 nan 8.280 nan 0.000 0.508 254 A N 0.969 123.757 122.820 -0.052 0.000 1.930 254 A HA -0.070 4.251 4.320 0.001 0.000 0.217 254 A C 2.765 180.374 177.584 0.041 0.000 1.175 254 A CA 1.207 53.241 52.037 -0.004 0.000 0.627 254 A CB -0.653 18.307 19.000 -0.068 0.000 0.815 254 A HN 0.435 nan 8.150 nan 0.000 0.443 255 I N -0.278 120.296 120.570 0.007 0.000 2.252 255 I HA -0.251 3.919 4.170 0.001 0.000 0.245 255 I C 2.092 178.236 176.117 0.045 0.000 1.102 255 I CA 1.516 62.846 61.300 0.049 0.000 1.385 255 I CB -0.429 37.597 38.000 0.044 0.000 1.064 255 I HN 0.408 nan 8.210 nan 0.000 0.414 256 N N -0.454 118.247 118.700 0.002 0.000 2.331 256 N HA -0.209 4.531 4.740 0.001 0.000 0.180 256 N C 1.800 177.325 175.510 0.026 0.000 1.019 256 N CA 0.607 53.653 53.050 -0.008 0.000 0.881 256 N CB -0.061 38.399 38.487 -0.045 0.000 0.972 256 N HN 0.303 nan 8.380 nan 0.000 0.435 257 Y N 1.165 121.409 120.300 -0.094 0.000 2.220 257 Y HA -0.099 4.451 4.550 0.000 0.000 0.291 257 Y C 2.000 177.957 175.900 0.094 0.000 1.129 257 Y CA 0.958 59.053 58.100 -0.007 0.000 1.161 257 Y CB -0.284 38.119 38.460 -0.095 0.000 0.997 257 Y HN -0.183 nan 8.280 nan 0.000 0.522 258 V N 0.814 120.791 119.914 0.105 0.000 2.407 258 V HA -0.288 3.832 4.120 0.001 0.000 0.248 258 V C 2.289 178.375 176.094 -0.014 0.000 1.055 258 V CA 2.190 64.513 62.300 0.038 0.000 1.049 258 V CB -0.563 31.313 31.823 0.089 0.000 0.662 258 V HN 0.342 nan 8.190 nan 0.000 0.455 259 R N -0.188 120.310 120.500 -0.004 0.000 2.092 259 R HA -0.124 4.216 4.340 0.001 0.000 0.231 259 R C 2.270 178.518 176.300 -0.086 0.000 1.119 259 R CA 1.501 57.586 56.100 -0.025 0.000 0.970 259 R CB -0.169 30.124 30.300 -0.012 0.000 0.864 259 R HN 0.645 nan 8.270 nan 0.000 0.440 260 E N -0.645 119.477 120.200 -0.129 0.000 2.021 260 E HA -0.115 4.235 4.350 0.001 0.000 0.189 260 E C 1.668 178.002 176.600 -0.444 0.000 0.980 260 E CA 1.058 57.293 56.400 -0.275 0.000 0.803 260 E CB -0.024 29.481 29.700 -0.325 0.000 0.766 260 E HN 0.486 nan 8.360 nan 0.000 0.449 261 H N -0.120 118.744 119.070 -0.343 0.000 2.512 261 H HA 0.164 4.720 4.556 0.000 0.000 0.279 261 H C 0.662 175.864 175.328 -0.210 0.000 0.999 261 H CA 0.560 56.406 56.048 -0.335 0.000 1.283 261 H CB 0.312 29.704 29.762 -0.616 0.000 1.421 261 H HN 0.001 nan 8.280 nan 0.000 0.554 262 N N 0.391 119.039 118.700 -0.087 0.000 2.401 262 N HA 0.210 4.950 4.740 0.001 0.000 0.264 262 N C 1.017 176.505 175.510 -0.036 0.000 1.238 262 N CA 0.449 53.473 53.050 -0.042 0.000 0.889 262 N CB 0.938 39.415 38.487 -0.017 0.000 1.196 262 N HN 0.260 nan 8.380 nan 0.000 0.511 263 A N 1.518 124.302 122.820 -0.059 0.000 1.917 263 A HA -0.235 4.085 4.320 0.001 0.000 0.219 263 A C 2.225 179.794 177.584 -0.025 0.000 1.182 263 A CA 1.547 53.558 52.037 -0.044 0.000 0.633 263 A CB -0.302 18.658 19.000 -0.067 0.000 0.819 263 A HN 0.314 nan 8.150 nan 0.000 0.448 264 K N -0.607 119.776 120.400 -0.028 0.000 2.057 264 K HA -0.219 4.102 4.320 0.001 0.000 0.207 264 K C 1.808 178.399 176.600 -0.014 0.000 1.049 264 K CA 1.793 58.069 56.287 -0.019 0.000 0.931 264 K CB -0.161 32.328 32.500 -0.018 0.000 0.714 264 K HN 0.360 nan 8.250 nan 0.000 0.440 265 E N 0.728 120.919 120.200 -0.015 0.000 2.077 265 E HA -0.147 4.204 4.350 0.001 0.000 0.193 265 E C 1.838 178.436 176.600 -0.002 0.000 0.989 265 E CA 0.805 57.196 56.400 -0.015 0.000 0.800 265 E CB -0.160 29.528 29.700 -0.019 0.000 0.746 265 E HN 0.177 nan 8.360 nan 0.000 0.452 266 L N 1.196 122.431 121.223 0.020 0.000 2.083 266 L HA -0.157 4.183 4.340 0.001 0.000 0.209 266 L C 1.418 178.324 176.870 0.060 0.000 1.083 266 L CA 1.684 56.568 54.840 0.072 0.000 0.752 266 L CB -1.003 41.115 42.059 0.098 0.000 0.899 266 L HN 0.106 nan 8.230 nan 0.000 0.433 267 D N -0.501 119.912 120.400 0.022 0.000 2.117 267 D HA -0.146 4.494 4.640 0.001 0.000 0.198 267 D C 2.383 178.687 176.300 0.007 0.000 0.982 267 D CA 1.084 55.089 54.000 0.009 0.000 0.828 267 D CB -0.095 40.702 40.800 -0.005 0.000 0.967 267 D HN 0.290 nan 8.370 nan 0.000 0.464 268 I N 0.431 121.000 120.570 -0.002 0.000 2.286 268 I HA -0.208 3.962 4.170 0.001 0.000 0.248 268 I C 2.021 178.134 176.117 -0.006 0.000 1.115 268 I CA 0.795 62.087 61.300 -0.013 0.000 1.392 268 I CB -0.113 37.871 38.000 -0.027 0.000 1.065 268 I HN -0.031 nan 8.210 nan 0.000 0.418 269 L N 0.208 121.435 121.223 0.008 0.000 2.554 269 L HA 0.048 4.388 4.340 0.001 0.000 0.226 269 L C 0.302 177.212 176.870 0.067 0.000 1.137 269 L CA 0.075 54.924 54.840 0.014 0.000 0.863 269 L CB -0.534 41.519 42.059 -0.010 0.000 0.985 269 L HN 0.317 nan 8.230 nan 0.000 0.451 270 N N 0.600 119.337 118.700 0.062 0.000 2.714 270 N HA -0.258 4.482 4.740 0.001 0.000 0.252 270 N C -0.648 174.930 175.510 0.114 0.000 1.014 270 N CA 0.954 54.038 53.050 0.057 0.000 0.735 270 N CB -1.072 37.432 38.487 0.028 0.000 0.924 270 N HN 0.252 nan 8.380 nan 0.000 0.540 271 F N 0.351 120.274 119.950 -0.044 0.000 2.551 271 F HA 0.383 4.910 4.527 0.000 0.000 0.316 271 F C -0.248 175.527 175.800 -0.042 0.000 1.089 271 F CA -0.854 57.118 58.000 -0.047 0.000 0.915 271 F CB 1.357 40.324 39.000 -0.056 0.000 1.186 271 F HN -0.105 nan 8.300 nan 0.000 0.456 272 E N 6.324 126.042 120.200 -0.804 0.000 2.101 272 E HA 0.188 4.538 4.350 0.001 0.000 0.260 272 E C -1.327 174.815 176.600 -0.763 0.000 0.897 272 E CA -0.880 55.186 56.400 -0.556 0.000 0.744 272 E CB 1.845 31.329 29.700 -0.360 0.000 1.140 272 E HN 0.476 nan 8.360 nan 0.000 0.419 273 L N 3.667 124.678 121.223 -0.354 0.000 2.369 273 L HA 0.110 4.450 4.340 0.001 0.000 0.279 273 L C -0.096 176.738 176.870 -0.061 0.000 1.108 273 L CA -0.063 54.740 54.840 -0.062 0.000 0.852 273 L CB 0.150 42.344 42.059 0.224 0.000 1.169 273 L HN 0.267 nan 8.230 nan 0.000 0.452 274 E N 3.142 123.309 120.200 -0.055 0.000 2.404 274 E HA 0.082 4.433 4.350 0.001 0.000 0.261 274 E C -0.328 176.275 176.600 0.004 0.000 1.074 274 E CA 0.033 56.412 56.400 -0.035 0.000 0.917 274 E CB 0.325 30.009 29.700 -0.026 0.000 0.965 274 E HN 0.558 nan 8.360 nan 0.000 0.433 275 E N 2.711 122.907 120.200 -0.007 0.000 2.290 275 E HA 0.110 4.460 4.350 0.001 0.000 0.277 275 E C -2.158 174.455 176.600 0.022 0.000 1.035 275 E CA -2.156 54.246 56.400 0.004 0.000 0.873 275 E CB 0.459 30.155 29.700 -0.006 0.000 1.029 275 E HN 0.149 nan 8.360 nan 0.000 0.419 276 P HA -0.005 nan 4.420 nan 0.000 0.263 276 P C -1.337 176.019 177.300 0.093 0.000 1.195 276 P CA 0.350 63.506 63.100 0.093 0.000 0.762 276 P CB 0.366 32.114 31.700 0.079 0.000 0.799 277 K N 3.513 124.004 120.400 0.150 0.000 2.404 277 K HA 0.358 4.678 4.320 0.001 0.000 0.257 277 K C -0.379 176.304 176.600 0.139 0.000 1.026 277 K CA -0.205 56.145 56.287 0.104 0.000 0.951 277 K CB 0.396 32.940 32.500 0.074 0.000 1.203 277 K HN 0.384 nan 8.250 nan 0.000 0.446 278 L N 4.369 125.593 121.223 0.002 0.000 2.357 278 L HA 0.519 4.859 4.340 0.001 0.000 0.273 278 L C -1.550 175.290 176.870 -0.050 0.000 1.080 278 L CA -1.934 52.833 54.840 -0.122 0.000 0.803 278 L CB 0.523 42.437 42.059 -0.242 0.000 1.174 278 L HN 0.474 nan 8.230 nan 0.000 0.443 279 P HA 0.310 nan 4.420 nan 0.000 0.288 279 P C -0.732 176.612 177.300 0.072 0.000 1.267 279 P CA -0.490 62.549 63.100 -0.101 0.000 0.815 279 P CB 0.729 32.381 31.700 -0.080 0.000 0.989 280 F N 3.024 123.002 119.950 0.045 0.000 2.595 280 F HA 0.085 4.612 4.527 0.000 0.000 0.359 280 F C -1.126 174.754 175.800 0.133 0.000 1.147 280 F CA -1.748 56.290 58.000 0.064 0.000 1.341 280 F CB 0.036 39.044 39.000 0.014 0.000 1.104 280 F HN 0.183 nan 8.300 nan 0.000 0.603 281 P HA 0.082 nan 4.420 nan 0.000 0.275 281 P C -1.228 176.276 177.300 0.339 0.000 1.227 281 P CA -0.290 62.960 63.100 0.250 0.000 0.781 281 P CB 0.672 32.475 31.700 0.171 0.000 0.906 282 R N 2.110 122.749 120.500 0.232 0.000 2.275 282 R HA 0.459 4.800 4.340 0.001 0.000 0.326 282 R C -0.759 175.766 176.300 0.374 0.000 0.973 282 R CA -0.982 55.242 56.100 0.207 0.000 0.854 282 R CB 0.707 30.832 30.300 -0.291 0.000 1.156 282 R HN 0.227 nan 8.270 nan 0.000 0.487 283 V N 2.911 123.121 119.914 0.492 0.000 2.383 283 V HA 0.110 4.231 4.120 0.001 0.000 0.275 283 V C 0.885 177.217 176.094 0.397 0.000 1.036 283 V CA -0.559 61.974 62.300 0.388 0.000 0.889 283 V CB 1.357 33.336 31.823 0.260 0.000 0.985 283 V HN 0.903 nan 8.190 nan 0.000 0.459 284 S N 4.425 120.234 115.700 0.182 0.000 2.579 284 S HA 0.084 4.554 4.470 0.001 0.000 0.275 284 S C 0.960 175.495 174.600 -0.109 0.000 1.345 284 S CA -0.001 58.063 58.200 -0.226 0.000 1.031 284 S CB 0.332 63.358 63.200 -0.290 0.000 0.892 284 S HN 0.728 nan 8.310 nan 0.000 0.529 285 Y N 2.189 122.284 120.300 -0.341 0.000 2.207 285 Y HA -0.190 4.360 4.550 0.000 0.000 0.287 285 Y C 1.462 177.271 175.900 -0.152 0.000 1.156 285 Y CA 2.457 60.352 58.100 -0.341 0.000 1.182 285 Y CB -0.608 37.542 38.460 -0.517 0.000 0.979 285 Y HN 0.778 nan 8.280 nan 0.000 0.521 286 D N -0.032 120.370 120.400 0.004 0.000 2.117 286 D HA -0.159 4.481 4.640 0.001 0.000 0.198 286 D C 2.067 178.324 176.300 -0.072 0.000 0.982 286 D CA 1.200 55.231 54.000 0.052 0.000 0.828 286 D CB -0.186 40.727 40.800 0.190 0.000 0.967 286 D HN 0.139 nan 8.370 nan 0.000 0.464 287 K N 0.645 121.002 120.400 -0.072 0.000 2.057 287 K HA 0.043 4.363 4.320 0.001 0.000 0.206 287 K C 1.940 178.461 176.600 -0.131 0.000 1.050 287 K CA 0.915 57.156 56.287 -0.076 0.000 0.935 287 K CB -0.243 32.238 32.500 -0.032 0.000 0.715 287 K HN 0.090 nan 8.250 nan 0.000 0.439 288 A N 1.134 123.865 122.820 -0.148 0.000 1.902 288 A HA -0.161 4.159 4.320 0.001 0.000 0.217 288 A C 2.114 179.563 177.584 -0.226 0.000 1.181 288 A CA 1.126 53.063 52.037 -0.167 0.000 0.623 288 A CB -0.498 18.431 19.000 -0.119 0.000 0.818 288 A HN 0.246 nan 8.150 nan 0.000 0.443 289 L N 0.045 121.082 121.223 -0.310 0.000 2.083 289 L HA -0.158 4.182 4.340 0.001 0.000 0.209 289 L C 2.413 179.183 176.870 -0.166 0.000 1.083 289 L CA 2.395 57.059 54.840 -0.294 0.000 0.752 289 L CB -0.573 41.251 42.059 -0.391 0.000 0.899 289 L HN 0.693 nan 8.230 nan 0.000 0.433 290 E N -0.606 119.509 120.200 -0.142 0.000 2.112 290 E HA -0.177 4.173 4.350 0.001 0.000 0.190 290 E C 2.333 178.845 176.600 -0.146 0.000 0.979 290 E CA 0.922 57.256 56.400 -0.111 0.000 0.814 290 E CB -0.115 29.533 29.700 -0.087 0.000 0.762 290 E HN 0.522 nan 8.360 nan 0.000 0.460 291 I N 1.145 121.589 120.570 -0.211 0.000 2.226 291 I HA -0.290 3.881 4.170 0.001 0.000 0.245 291 I C 2.455 178.426 176.117 -0.245 0.000 1.100 291 I CA 0.972 62.079 61.300 -0.322 0.000 1.374 291 I CB -0.180 37.509 38.000 -0.518 0.000 1.057 291 I HN 0.216 nan 8.210 nan 0.000 0.413 292 L N 0.315 121.427 121.223 -0.186 0.000 2.201 292 L HA -0.117 4.223 4.340 0.001 0.000 0.212 292 L C 2.625 179.441 176.870 -0.090 0.000 1.105 292 L CA 1.225 55.992 54.840 -0.121 0.000 0.775 292 L CB -0.979 41.019 42.059 -0.102 0.000 0.913 292 L HN 0.320 nan 8.230 nan 0.000 0.440 293 G N -0.159 108.586 108.800 -0.092 0.000 2.421 293 G HA2 -0.268 3.692 3.960 0.001 0.000 0.216 293 G HA3 -0.268 3.692 3.960 0.001 0.000 0.216 293 G C 1.072 175.939 174.900 -0.054 0.000 1.171 293 G CA 0.920 45.983 45.100 -0.062 0.000 0.775 293 G HN 0.297 nan 8.290 nan 0.000 0.543 294 D N 0.584 120.942 120.400 -0.069 0.000 2.117 294 D HA -0.061 4.580 4.640 0.001 0.000 0.197 294 D C 2.376 178.654 176.300 -0.037 0.000 0.987 294 D CA 0.497 54.466 54.000 -0.051 0.000 0.829 294 D CB -0.306 40.456 40.800 -0.063 0.000 0.961 294 D HN 0.302 nan 8.370 nan 0.000 0.460 295 L N -0.550 120.645 121.223 -0.048 0.000 2.675 295 L HA 0.148 4.488 4.340 0.001 0.000 0.238 295 L C 1.560 178.419 176.870 -0.019 0.000 1.155 295 L CA 0.437 55.262 54.840 -0.025 0.000 0.881 295 L CB -0.518 41.524 42.059 -0.029 0.000 1.008 295 L HN 0.172 nan 8.230 nan 0.000 0.443 296 G N -0.124 108.662 108.800 -0.023 0.000 2.184 296 G HA2 -0.277 3.684 3.960 0.001 0.000 0.264 296 G HA3 -0.277 3.684 3.960 0.001 0.000 0.264 296 G C 0.417 175.308 174.900 -0.015 0.000 0.975 296 G CA -0.099 44.992 45.100 -0.016 0.000 0.642 296 G HN 0.238 nan 8.290 nan 0.000 0.536 297 K N 1.486 121.872 120.400 -0.022 0.000 2.263 297 K HA 0.324 4.644 4.320 0.001 0.000 0.282 297 K C -0.051 176.533 176.600 -0.025 0.000 1.089 297 K CA -0.167 56.108 56.287 -0.020 0.000 0.907 297 K CB 0.451 32.939 32.500 -0.020 0.000 1.148 297 K HN 0.528 nan 8.250 nan 0.000 0.470 298 E N 4.098 124.290 120.200 -0.014 0.000 2.089 298 E HA 0.251 4.602 4.350 0.001 0.000 0.284 298 E C -0.400 176.197 176.600 -0.005 0.000 1.023 298 E CA -0.214 56.179 56.400 -0.010 0.000 0.819 298 E CB 1.008 30.708 29.700 -0.001 0.000 1.076 298 E HN 0.385 nan 8.360 nan 0.000 0.396 299 I N 5.490 126.052 120.570 -0.013 0.000 2.382 299 I HA 0.245 4.416 4.170 0.001 0.000 0.285 299 I C -2.258 173.872 176.117 0.023 0.000 1.007 299 I CA -2.434 58.863 61.300 -0.005 0.000 1.142 299 I CB 1.546 39.525 38.000 -0.036 0.000 1.289 299 I HN 0.236 nan 8.210 nan 0.000 0.453 300 P HA -0.109 nan 4.420 nan 0.000 0.264 300 P C -0.682 176.721 177.300 0.172 0.000 1.193 300 P CA -0.094 63.073 63.100 0.111 0.000 0.763 300 P CB 0.290 32.045 31.700 0.092 0.000 0.810 301 W N 3.647 124.997 121.300 0.083 0.000 2.343 301 W HA 0.230 4.891 4.660 0.001 0.000 0.337 301 W C 1.391 178.013 176.519 0.172 0.000 1.320 301 W CA 2.474 59.922 57.345 0.170 0.000 1.290 301 W CB 0.013 29.546 29.460 0.122 0.000 1.206 301 W HN 0.794 nan 8.180 nan 0.000 0.565 302 G N 2.544 111.188 108.800 -0.261 0.000 2.376 302 G HA2 -0.262 3.699 3.960 0.001 0.000 0.208 302 G HA3 -0.262 3.699 3.960 0.001 0.000 0.208 302 G C 0.325 175.137 174.900 -0.148 0.000 1.032 302 G CA -0.056 44.894 45.100 -0.251 0.000 0.641 302 G HN 0.526 nan 8.290 nan 0.000 0.503 303 E N 1.467 121.669 120.200 0.003 0.000 2.392 303 E HA 0.398 4.749 4.350 0.001 0.000 0.256 303 E C -0.649 176.001 176.600 0.083 0.000 1.145 303 E CA -0.177 56.241 56.400 0.030 0.000 0.929 303 E CB 0.446 30.175 29.700 0.048 0.000 0.998 303 E HN 0.347 nan 8.360 nan 0.000 0.442 304 D N 0.967 121.405 120.400 0.063 0.000 2.264 304 D HA 0.197 4.837 4.640 0.001 0.000 0.249 304 D C -0.053 176.321 176.300 0.124 0.000 1.070 304 D CA -0.224 53.843 54.000 0.110 0.000 0.912 304 D CB 0.764 41.589 40.800 0.041 0.000 1.193 304 D HN 0.247 nan 8.370 nan 0.000 0.427 305 I N 2.982 123.659 120.570 0.178 0.000 2.483 305 I HA -0.046 4.125 4.170 0.001 0.000 0.291 305 I C 1.205 177.377 176.117 0.092 0.000 1.112 305 I CA -0.445 60.924 61.300 0.116 0.000 1.350 305 I CB -0.011 38.071 38.000 0.137 0.000 1.419 305 I HN 0.308 nan 8.210 nan 0.000 0.523 306 D N 3.873 124.310 120.400 0.061 0.000 2.274 306 D HA -0.024 4.616 4.640 0.001 0.000 0.256 306 D C 1.058 177.392 176.300 0.057 0.000 1.274 306 D CA -0.252 53.779 54.000 0.052 0.000 0.998 306 D CB 0.247 41.068 40.800 0.035 0.000 1.139 306 D HN 0.352 nan 8.370 nan 0.000 0.540 307 T N -1.017 113.567 114.554 0.050 0.000 2.746 307 T HA -0.177 4.173 4.350 0.001 0.000 0.267 307 T C 1.601 176.328 174.700 0.045 0.000 1.039 307 T CA 1.775 63.906 62.100 0.051 0.000 1.142 307 T CB -0.290 68.605 68.868 0.044 0.000 0.866 307 T HN 0.542 nan 8.240 nan 0.000 0.444 308 E N -0.129 120.092 120.200 0.036 0.000 2.152 308 E HA -0.048 4.302 4.350 0.001 0.000 0.192 308 E C 2.366 178.988 176.600 0.036 0.000 0.983 308 E CA 0.863 57.282 56.400 0.031 0.000 0.818 308 E CB -0.301 29.411 29.700 0.021 0.000 0.758 308 E HN 0.508 nan 8.360 nan 0.000 0.467 309 G N 0.656 109.479 108.800 0.037 0.000 2.402 309 G HA2 -0.264 3.697 3.960 0.001 0.000 0.216 309 G HA3 -0.264 3.697 3.960 0.001 0.000 0.216 309 G C 1.358 176.297 174.900 0.065 0.000 1.162 309 G CA 0.642 45.764 45.100 0.036 0.000 0.777 309 G HN 0.261 nan 8.290 nan 0.000 0.539 310 E N -0.288 119.962 120.200 0.083 0.000 2.077 310 E HA -0.092 4.258 4.350 0.001 0.000 0.193 310 E C 2.536 179.205 176.600 0.115 0.000 0.989 310 E CA 0.542 57.011 56.400 0.115 0.000 0.800 310 E CB -0.084 29.677 29.700 0.102 0.000 0.746 310 E HN 0.338 nan 8.360 nan 0.000 0.452 311 R N 0.636 121.184 120.500 0.080 0.000 2.073 311 R HA -0.144 4.196 4.340 0.001 0.000 0.234 311 R C 2.390 178.734 176.300 0.074 0.000 1.134 311 R CA 1.111 57.252 56.100 0.069 0.000 0.952 311 R CB -0.223 30.104 30.300 0.045 0.000 0.850 311 R HN 0.153 nan 8.270 nan 0.000 0.433 312 L N 0.564 121.824 121.223 0.062 0.000 2.046 312 L HA -0.205 4.135 4.340 0.001 0.000 0.208 312 L C 2.498 179.420 176.870 0.086 0.000 1.077 312 L CA 1.100 55.976 54.840 0.060 0.000 0.747 312 L CB -0.308 41.771 42.059 0.034 0.000 0.896 312 L HN 0.304 nan 8.230 nan 0.000 0.432 313 L N -0.735 120.542 121.223 0.090 0.000 2.017 313 L HA -0.144 4.196 4.340 0.001 0.000 0.208 313 L C 2.560 179.506 176.870 0.127 0.000 1.073 313 L CA 1.481 56.381 54.840 0.099 0.000 0.745 313 L CB -0.855 41.291 42.059 0.145 0.000 0.894 313 L HN 0.323 nan 8.230 nan 0.000 0.432 314 G N -0.695 108.228 108.800 0.205 0.000 2.422 314 G HA2 -0.278 3.682 3.960 0.001 0.000 0.218 314 G HA3 -0.278 3.682 3.960 0.001 0.000 0.218 314 G C 1.663 176.627 174.900 0.107 0.000 1.140 314 G CA 0.702 45.943 45.100 0.235 0.000 0.775 314 G HN 0.276 nan 8.290 nan 0.000 0.545 315 K N -0.638 119.814 120.400 0.087 0.000 2.062 315 K HA -0.088 4.233 4.320 0.001 0.000 0.205 315 K C 2.129 178.743 176.600 0.023 0.000 1.051 315 K CA 0.885 57.201 56.287 0.047 0.000 0.941 315 K CB -0.352 32.177 32.500 0.049 0.000 0.719 315 K HN 0.345 nan 8.250 nan 0.000 0.440 316 Y N 0.989 121.259 120.300 -0.051 0.000 2.114 316 Y HA -0.250 4.301 4.550 0.001 0.000 0.284 316 Y C 2.017 177.851 175.900 -0.109 0.000 1.143 316 Y CA 1.785 59.840 58.100 -0.075 0.000 1.135 316 Y CB -0.078 38.331 38.460 -0.087 0.000 0.980 316 Y HN 0.021 nan 8.280 nan 0.000 0.499 317 M N -0.563 118.983 119.600 -0.090 0.000 2.213 317 M HA -0.200 4.280 4.480 0.001 0.000 0.263 317 M C 2.212 178.393 176.300 -0.199 0.000 1.062 317 M CA 1.636 56.797 55.300 -0.233 0.000 1.105 317 M CB -1.080 31.271 32.600 -0.416 0.000 1.385 317 M HN 0.542 nan 8.290 nan 0.000 0.417 318 M N 0.822 120.351 119.600 -0.118 0.000 2.081 318 M HA -0.113 4.367 4.480 0.001 0.000 0.261 318 M C 1.855 178.079 176.300 -0.126 0.000 1.075 318 M CA 1.900 57.151 55.300 -0.083 0.000 1.133 318 M CB -0.434 32.148 32.600 -0.030 0.000 1.330 318 M HN 0.246 nan 8.290 nan 0.000 0.414 319 E N -0.542 119.566 120.200 -0.154 0.000 2.106 319 E HA -0.123 4.227 4.350 0.001 0.000 0.192 319 E C 1.368 177.832 176.600 -0.227 0.000 0.984 319 E CA 1.325 57.628 56.400 -0.162 0.000 0.806 319 E CB -0.317 29.300 29.700 -0.138 0.000 0.750 319 E HN 0.672 nan 8.360 nan 0.000 0.458 320 N N -0.120 118.345 118.700 -0.392 0.000 2.280 320 N HA 0.008 4.748 4.740 0.001 0.000 0.192 320 N C 0.682 175.999 175.510 -0.322 0.000 1.109 320 N CA 0.264 53.044 53.050 -0.449 0.000 0.855 320 N CB 0.594 38.532 38.487 -0.915 0.000 0.974 320 N HN 0.049 nan 8.380 nan 0.000 0.482 321 E N 0.045 120.093 120.200 -0.253 0.000 2.665 321 E HA 0.100 4.450 4.350 0.001 0.000 0.225 321 E C -0.377 176.168 176.600 -0.093 0.000 0.922 321 E CA -0.057 56.255 56.400 -0.146 0.000 1.242 321 E CB 0.413 30.033 29.700 -0.133 0.000 1.197 321 E HN 0.062 nan 8.360 nan 0.000 0.581 322 N N 0.972 119.611 118.700 -0.101 0.000 2.721 322 N HA -0.190 4.551 4.740 0.001 0.000 0.249 322 N C -0.674 174.805 175.510 -0.050 0.000 1.072 322 N CA 1.030 54.039 53.050 -0.067 0.000 0.710 322 N CB -0.943 37.513 38.487 -0.052 0.000 0.993 322 N HN 0.176 nan 8.380 nan 0.000 0.547 323 A N 0.426 123.210 122.820 -0.060 0.000 2.399 323 A HA 0.515 4.836 4.320 0.001 0.000 0.327 323 A C -1.082 176.483 177.584 -0.031 0.000 1.367 323 A CA -1.096 50.911 52.037 -0.050 0.000 0.842 323 A CB 1.182 20.166 19.000 -0.027 0.000 1.142 323 A HN -0.022 nan 8.150 nan 0.000 0.495 324 P HA 0.086 nan 4.420 nan 0.000 0.231 324 P C -0.117 177.160 177.300 -0.039 0.000 1.168 324 P CA 0.547 63.668 63.100 0.035 0.000 0.779 324 P CB 0.280 32.045 31.700 0.108 0.000 0.844 325 L N 0.526 121.528 121.223 -0.369 0.000 2.385 325 L HA 0.504 4.844 4.340 0.001 0.000 0.273 325 L C -0.567 175.967 176.870 -0.560 0.000 0.990 325 L CA -1.173 53.209 54.840 -0.762 0.000 0.821 325 L CB 1.843 42.878 42.059 -1.707 0.000 1.279 325 L HN -0.013 nan 8.230 nan 0.000 0.412 326 Y N 0.932 120.939 120.300 -0.487 0.000 2.624 326 Y HA 0.687 5.237 4.550 0.000 0.000 0.334 326 Y C -1.762 174.011 175.900 -0.211 0.000 1.155 326 Y CA -1.605 56.361 58.100 -0.222 0.000 1.046 326 Y CB 0.884 39.320 38.460 -0.041 0.000 1.316 326 Y HN 0.244 nan 8.280 nan 0.000 0.457 327 F N 2.379 122.397 119.950 0.114 0.000 2.399 327 F HA 0.686 5.214 4.527 0.000 0.000 0.328 327 F C -0.391 175.564 175.800 0.259 0.000 1.084 327 F CA -0.780 57.268 58.000 0.079 0.000 1.053 327 F CB 1.561 40.571 39.000 0.016 0.000 1.209 327 F HN 0.389 nan 8.300 nan 0.000 0.502 328 L N 3.579 125.101 121.223 0.498 0.000 2.372 328 L HA 0.451 4.792 4.340 0.001 0.000 0.274 328 L C -0.981 176.206 176.870 0.527 0.000 0.988 328 L CA -0.680 54.423 54.840 0.437 0.000 0.833 328 L CB 1.227 43.468 42.059 0.304 0.000 1.236 328 L HN 0.723 nan 8.230 nan 0.000 0.410 329 Y N 0.437 120.813 120.300 0.127 0.000 2.805 329 Y HA 0.498 5.049 4.550 0.001 0.000 0.323 329 Y C -0.353 175.580 175.900 0.056 0.000 1.279 329 Y CA -1.299 56.925 58.100 0.207 0.000 1.103 329 Y CB 1.126 39.762 38.460 0.294 0.000 1.324 329 Y HN 0.476 nan 8.280 nan 0.000 0.498 330 Q N 0.139 119.952 119.800 0.022 0.000 2.460 330 Q HA -0.243 4.097 4.340 0.001 0.000 0.311 330 Q C -1.594 174.357 176.000 -0.081 0.000 1.396 330 Q CA 0.531 56.285 55.803 -0.081 0.000 0.838 330 Q CB -1.800 26.669 28.738 -0.449 0.000 1.140 330 Q HN 0.597 nan 8.270 nan 0.000 0.415 331 Y N -0.174 120.095 120.300 -0.052 0.000 2.299 331 Y HA 0.228 4.778 4.550 0.000 0.000 0.335 331 Y C -1.677 173.993 175.900 -0.383 0.000 1.287 331 Y CA -2.043 55.856 58.100 -0.335 0.000 1.424 331 Y CB 0.471 38.779 38.460 -0.253 0.000 1.326 331 Y HN 0.066 nan 8.280 nan 0.000 0.567 332 P HA 0.054 nan 4.420 nan 0.000 0.271 332 P C 0.028 177.235 177.300 -0.155 0.000 1.226 332 P CA 0.448 63.300 63.100 -0.413 0.000 0.765 332 P CB 0.914 32.087 31.700 -0.878 0.000 0.835 333 S N 2.661 118.358 115.700 -0.004 0.000 2.402 333 S HA -0.214 4.257 4.470 0.001 0.000 0.233 333 S C 1.494 176.059 174.600 -0.057 0.000 1.030 333 S CA 1.281 59.475 58.200 -0.009 0.000 1.003 333 S CB -0.574 62.651 63.200 0.042 0.000 0.813 333 S HN 0.578 nan 8.310 nan 0.000 0.477 334 E N 1.365 121.538 120.200 -0.045 0.000 2.153 334 E HA -0.093 4.257 4.350 0.001 0.000 0.194 334 E C 2.000 178.539 176.600 -0.102 0.000 0.988 334 E CA 1.124 57.492 56.400 -0.052 0.000 0.811 334 E CB -0.229 29.462 29.700 -0.015 0.000 0.746 334 E HN 0.581 nan 8.360 nan 0.000 0.466 335 A N 0.776 123.502 122.820 -0.156 0.000 2.251 335 A HA 0.008 4.329 4.320 0.001 0.000 0.209 335 A C 0.804 178.256 177.584 -0.220 0.000 1.187 335 A CA 0.277 52.201 52.037 -0.189 0.000 0.823 335 A CB 0.250 19.103 19.000 -0.244 0.000 0.846 335 A HN -0.113 nan 8.150 nan 0.000 0.486 336 K N -0.174 120.098 120.400 -0.212 0.000 2.306 336 K HA 0.519 4.839 4.320 0.001 0.000 0.236 336 K C -3.105 173.313 176.600 -0.304 0.000 1.013 336 K CA -2.450 53.679 56.287 -0.264 0.000 0.857 336 K CB 0.535 32.891 32.500 -0.241 0.000 1.214 336 K HN -0.145 nan 8.250 nan 0.000 0.449 337 P HA 0.041 nan 4.420 nan 0.000 0.270 337 P C 0.596 177.447 177.300 -0.748 0.000 1.223 337 P CA -0.202 62.438 63.100 -0.767 0.000 0.785 337 P CB 0.147 30.958 31.700 -1.481 0.000 0.923 338 F N 0.398 120.016 119.950 -0.552 0.000 2.408 338 F HA -0.117 4.410 4.527 0.001 0.000 0.300 338 F C 1.335 176.961 175.800 -0.290 0.000 1.090 338 F CA 0.623 58.406 58.000 -0.363 0.000 1.427 338 F CB -1.679 37.134 39.000 -0.310 0.000 1.070 338 F HN 0.290 nan 8.300 nan 0.000 0.549 339 Y N -0.229 119.643 120.300 -0.714 0.000 2.466 339 Y HA 0.431 4.982 4.550 0.001 0.000 0.272 339 Y C 0.386 176.171 175.900 -0.192 0.000 1.169 339 Y CA -1.788 56.081 58.100 -0.384 0.000 1.285 339 Y CB -1.012 37.162 38.460 -0.476 0.000 1.078 339 Y HN -0.088 nan 8.280 nan 0.000 0.523 340 I N 2.643 123.093 120.570 -0.200 0.000 2.440 340 I HA 0.173 4.343 4.170 0.001 0.000 0.294 340 I C 0.164 176.249 176.117 -0.054 0.000 0.995 340 I CA -1.345 59.906 61.300 -0.082 0.000 1.306 340 I CB 1.287 39.200 38.000 -0.145 0.000 1.407 340 I HN 0.302 nan 8.210 nan 0.000 0.501 341 M N 6.007 125.591 119.600 -0.028 0.000 2.185 341 M HA 0.237 4.717 4.480 0.001 0.000 0.357 341 M C -0.253 176.017 176.300 -0.049 0.000 1.260 341 M CA -0.099 55.176 55.300 -0.041 0.000 1.124 341 M CB 0.527 33.101 32.600 -0.044 0.000 1.600 341 M HN 0.455 nan 8.290 nan 0.000 0.467 342 K N 3.151 123.532 120.400 -0.031 0.000 2.090 342 K HA 0.258 4.579 4.320 0.001 0.000 0.249 342 K C -1.409 175.184 176.600 -0.013 0.000 0.995 342 K CA -0.512 55.792 56.287 0.029 0.000 0.914 342 K CB 0.786 33.317 32.500 0.052 0.000 1.057 342 K HN 0.508 nan 8.250 nan 0.000 0.462 343 Y N 2.076 122.404 120.300 0.046 0.000 2.480 343 Y HA -0.064 4.487 4.550 0.000 0.000 0.341 343 Y C 0.889 176.809 175.900 0.033 0.000 1.031 343 Y CA 0.219 58.348 58.100 0.048 0.000 1.295 343 Y CB 0.381 38.873 38.460 0.053 0.000 1.162 343 Y HN 0.638 nan 8.280 nan 0.000 0.523 344 D N 1.249 121.706 120.400 0.094 0.000 2.182 344 D HA -0.247 4.393 4.640 0.001 0.000 0.201 344 D C 1.899 178.252 176.300 0.088 0.000 0.986 344 D CA 1.413 55.453 54.000 0.066 0.000 0.847 344 D CB -0.062 40.759 40.800 0.035 0.000 0.942 344 D HN 0.700 nan 8.370 nan 0.000 0.467 345 N N 0.411 119.191 118.700 0.133 0.000 2.250 345 N HA -0.137 4.603 4.740 0.001 0.000 0.181 345 N C 0.359 175.921 175.510 0.087 0.000 1.017 345 N CA 0.739 53.852 53.050 0.105 0.000 0.866 345 N CB 0.233 38.790 38.487 0.117 0.000 0.985 345 N HN 0.001 nan 8.380 nan 0.000 0.429 346 K N 0.699 121.177 120.400 0.130 0.000 2.753 346 K HA 0.295 4.615 4.320 0.001 0.000 0.185 346 K C -2.192 174.483 176.600 0.124 0.000 1.071 346 K CA -1.841 54.490 56.287 0.075 0.000 0.999 346 K CB 2.067 34.567 32.500 0.000 0.000 1.244 346 K HN -0.038 nan 8.250 nan 0.000 0.594 347 P HA -0.264 nan 4.420 nan 0.000 0.218 347 P C 0.980 178.345 177.300 0.107 0.000 1.146 347 P CA 1.198 64.355 63.100 0.096 0.000 0.820 347 P CB 0.261 31.993 31.700 0.054 0.000 0.778 348 E N -1.105 119.158 120.200 0.105 0.000 2.418 348 E HA -0.085 4.265 4.350 0.001 0.000 0.197 348 E C 0.574 177.334 176.600 0.268 0.000 1.026 348 E CA 0.866 57.365 56.400 0.166 0.000 0.862 348 E CB -0.253 29.512 29.700 0.108 0.000 0.799 348 E HN 0.195 nan 8.360 nan 0.000 0.518 349 I N 1.903 122.605 120.570 0.219 0.000 2.603 349 I HA 0.217 4.387 4.170 0.001 0.000 0.300 349 I C 0.453 176.758 176.117 0.313 0.000 1.017 349 I CA -1.106 60.330 61.300 0.225 0.000 1.098 349 I CB 1.423 39.478 38.000 0.091 0.000 1.279 349 I HN 0.198 nan 8.210 nan 0.000 0.437 350 C N 3.981 123.462 119.300 0.301 0.000 2.913 350 C HA 0.603 5.063 4.460 0.001 0.000 0.322 350 C C 0.668 175.882 174.990 0.374 0.000 1.292 350 C CA -1.074 58.118 59.018 0.291 0.000 1.649 350 C CB 1.926 29.733 27.740 0.112 0.000 2.139 350 C HN 0.827 nan 8.230 nan 0.000 0.475 351 R N 1.037 121.645 120.500 0.181 0.000 4.464 351 R HA 0.453 4.793 4.340 0.001 0.000 0.229 351 R C 0.410 176.866 176.300 0.261 0.000 1.916 351 R CA 0.211 56.430 56.100 0.197 0.000 1.601 351 R CB -0.405 29.875 30.300 -0.034 0.000 1.315 351 R HN 0.821 nan 8.270 nan 0.000 0.725 352 A N 1.157 124.151 122.820 0.290 0.000 2.311 352 A HA 0.764 5.084 4.320 0.001 0.000 0.334 352 A C -0.416 177.460 177.584 0.487 0.000 1.139 352 A CA -0.655 51.505 52.037 0.205 0.000 0.830 352 A CB 0.675 19.702 19.000 0.044 0.000 1.234 352 A HN 0.391 nan 8.150 nan 0.000 0.483 353 F N -0.954 119.213 119.950 0.362 0.000 2.686 353 F HA 0.809 5.336 4.527 0.001 0.000 0.311 353 F C -1.556 174.491 175.800 0.412 0.000 1.128 353 F CA -1.095 57.200 58.000 0.491 0.000 0.946 353 F CB 1.492 40.724 39.000 0.387 0.000 1.336 353 F HN 0.357 nan 8.300 nan 0.000 0.457 354 D N 1.784 122.636 120.400 0.755 0.000 2.738 354 D HA 0.417 5.057 4.640 0.001 0.000 0.237 354 D C -1.434 175.087 176.300 0.369 0.000 1.123 354 D CA -0.262 54.003 54.000 0.442 0.000 0.856 354 D CB 2.950 43.940 40.800 0.318 0.000 1.552 354 D HN 0.748 nan 8.370 nan 0.000 0.480 355 L N 1.773 123.083 121.223 0.145 0.000 2.282 355 L HA 0.342 4.682 4.340 0.001 0.000 0.288 355 L C -0.597 176.111 176.870 -0.270 0.000 1.033 355 L CA -0.484 54.209 54.840 -0.245 0.000 0.807 355 L CB 0.896 42.788 42.059 -0.279 0.000 1.209 355 L HN 0.226 nan 8.230 nan 0.000 0.423 356 E N 4.667 124.568 120.200 -0.499 0.000 2.133 356 E HA 0.230 4.580 4.350 0.001 0.000 0.274 356 E C -1.500 174.947 176.600 -0.255 0.000 0.930 356 E CA -0.485 55.682 56.400 -0.387 0.000 0.770 356 E CB 2.340 31.642 29.700 -0.664 0.000 1.104 356 E HN 0.289 nan 8.360 nan 0.000 0.403 357 Y N 2.796 122.967 120.300 -0.215 0.000 2.328 357 Y HA 0.187 4.737 4.550 0.000 0.000 0.333 357 Y C 0.498 176.346 175.900 -0.086 0.000 0.958 357 Y CA -1.464 56.531 58.100 -0.174 0.000 1.167 357 Y CB 0.470 38.837 38.460 -0.157 0.000 1.151 357 Y HN 0.576 nan 8.280 nan 0.000 0.470 358 R N 3.424 124.084 120.500 0.266 0.000 3.502 358 R HA -0.237 4.103 4.340 0.001 0.000 0.266 358 R C 0.951 177.293 176.300 0.070 0.000 1.077 358 R CA 1.017 57.170 56.100 0.088 0.000 0.718 358 R CB -1.862 28.395 30.300 -0.073 0.000 1.120 358 R HN 1.191 nan 8.270 nan 0.000 0.457 359 G N -1.670 107.202 108.800 0.120 0.000 2.143 359 G HA2 -0.297 3.663 3.960 0.001 0.000 0.249 359 G HA3 -0.297 3.663 3.960 0.001 0.000 0.249 359 G C 0.019 174.962 174.900 0.072 0.000 0.981 359 G CA 0.052 45.223 45.100 0.118 0.000 0.665 359 G HN 0.296 nan 8.290 nan 0.000 0.528 360 V N 0.401 120.343 119.914 0.047 0.000 2.656 360 V HA 0.493 4.613 4.120 0.001 0.000 0.307 360 V C 0.388 176.500 176.094 0.031 0.000 1.051 360 V CA -0.868 61.455 62.300 0.038 0.000 0.893 360 V CB 1.997 33.830 31.823 0.016 0.000 0.999 360 V HN 0.427 nan 8.190 nan 0.000 0.426 361 E N 4.177 124.400 120.200 0.039 0.000 2.366 361 E HA 0.158 4.509 4.350 0.001 0.000 0.266 361 E C 0.557 177.184 176.600 0.046 0.000 1.015 361 E CA -0.094 56.323 56.400 0.029 0.000 0.906 361 E CB 0.776 30.506 29.700 0.049 0.000 0.979 361 E HN 0.774 nan 8.360 nan 0.000 0.443 362 I N 0.929 121.519 120.570 0.032 0.000 4.139 362 I HA 0.337 4.507 4.170 0.001 0.000 0.335 362 I C 0.277 176.431 176.117 0.062 0.000 1.327 362 I CA -0.504 60.829 61.300 0.054 0.000 1.112 362 I CB 0.818 38.856 38.000 0.064 0.000 1.058 362 I HN 0.232 nan 8.210 nan 0.000 0.396 363 S N 0.509 116.248 115.700 0.064 0.000 2.552 363 S HA 0.661 5.132 4.470 0.001 0.000 0.272 363 S C -0.947 173.730 174.600 0.129 0.000 1.150 363 S CA 0.038 58.305 58.200 0.111 0.000 0.849 363 S CB 1.760 65.020 63.200 0.100 0.000 1.113 363 S HN 0.532 nan 8.310 nan 0.000 0.458 364 S N 1.604 117.369 115.700 0.109 0.000 2.541 364 S HA 0.978 5.448 4.470 0.001 0.000 0.271 364 S C -0.037 174.462 174.600 -0.167 0.000 1.133 364 S CA -0.018 58.158 58.200 -0.039 0.000 0.876 364 S CB 1.188 64.346 63.200 -0.071 0.000 1.105 364 S HN 1.726 nan 8.310 nan 0.000 0.470 365 G N -0.095 108.292 108.800 -0.689 0.000 2.510 365 G HA2 0.892 4.852 3.960 0.001 0.000 0.277 365 G HA3 0.892 4.852 3.960 0.001 0.000 0.277 365 G C -0.171 174.223 174.900 -0.844 0.000 1.223 365 G CA -0.011 44.727 45.100 -0.604 0.000 0.887 365 G HN 2.131 nan 8.290 nan 0.000 0.485 366 G N -1.543 107.063 108.800 -0.324 0.000 2.359 366 G HA2 0.508 4.469 3.960 0.001 0.000 0.293 366 G HA3 0.508 4.469 3.960 0.001 0.000 0.293 366 G C -1.266 173.737 174.900 0.171 0.000 1.300 366 G CA 0.128 45.269 45.100 0.068 0.000 0.888 366 G HN 0.820 nan 8.290 nan 0.000 0.541 367 Q N 0.151 120.042 119.800 0.151 0.000 2.261 367 Q HA 0.582 4.923 4.340 0.001 0.000 0.252 367 Q C 0.356 176.365 176.000 0.015 0.000 0.915 367 Q CA -0.677 55.164 55.803 0.064 0.000 0.915 367 Q CB 0.663 29.417 28.738 0.026 0.000 1.204 367 Q HN 0.506 nan 8.270 nan 0.000 0.421 368 R N 2.242 122.711 120.500 -0.053 0.000 2.549 368 R HA 0.289 4.629 4.340 0.001 0.000 0.259 368 R C -0.612 175.673 176.300 -0.025 0.000 1.095 368 R CA -0.839 55.246 56.100 -0.025 0.000 1.148 368 R CB 0.103 30.380 30.300 -0.039 0.000 1.181 368 R HN 0.612 nan 8.270 nan 0.000 0.571 369 E N 1.080 121.297 120.200 0.028 0.000 2.014 369 E HA 0.072 4.423 4.350 0.001 0.000 0.275 369 E C 0.353 177.003 176.600 0.083 0.000 0.997 369 E CA -0.049 56.358 56.400 0.012 0.000 0.804 369 E CB -0.079 29.596 29.700 -0.041 0.000 1.090 369 E HN 0.606 nan 8.360 nan 0.000 0.401 370 H N 1.786 120.873 119.070 0.029 0.000 2.548 370 H HA 0.301 4.857 4.556 0.001 0.000 0.265 370 H C 0.049 175.526 175.328 0.248 0.000 0.969 370 H CA -0.292 55.906 56.048 0.250 0.000 1.155 370 H CB 0.254 30.054 29.762 0.064 0.000 1.394 370 H HN 0.053 nan 8.280 nan 0.000 0.570 371 R N 1.818 122.079 120.500 -0.398 0.000 2.248 371 R HA 0.030 4.370 4.340 0.001 0.000 0.337 371 R C 1.171 177.389 176.300 -0.136 0.000 1.085 371 R CA -0.146 55.786 56.100 -0.280 0.000 0.934 371 R CB -0.126 29.984 30.300 -0.317 0.000 1.034 371 R HN 0.427 nan 8.270 nan 0.000 0.465 372 H N 2.951 121.945 119.070 -0.127 0.000 2.267 372 H HA -0.256 4.300 4.556 0.001 0.000 0.291 372 H C 0.390 175.611 175.328 -0.178 0.000 1.094 372 H CA 2.481 58.428 56.048 -0.168 0.000 1.227 372 H CB 0.530 30.233 29.762 -0.099 0.000 1.351 372 H HN 0.566 nan 8.280 nan 0.000 0.483 373 D N 0.472 120.870 120.400 -0.004 0.000 2.104 373 D HA -0.123 4.517 4.640 0.001 0.000 0.194 373 D C 2.602 178.818 176.300 -0.140 0.000 0.994 373 D CA 1.228 55.195 54.000 -0.054 0.000 0.830 373 D CB -0.431 40.373 40.800 0.006 0.000 0.959 373 D HN 0.492 nan 8.370 nan 0.000 0.452 374 I N 0.343 120.833 120.570 -0.133 0.000 2.226 374 I HA -0.222 3.949 4.170 0.001 0.000 0.245 374 I C 2.361 178.378 176.117 -0.166 0.000 1.100 374 I CA 0.457 61.679 61.300 -0.129 0.000 1.374 374 I CB -0.198 37.731 38.000 -0.119 0.000 1.057 374 I HN 0.018 nan 8.210 nan 0.000 0.413 375 L N 0.832 121.914 121.223 -0.236 0.000 2.012 375 L HA -0.154 4.187 4.340 0.001 0.000 0.210 375 L C 2.390 179.078 176.870 -0.304 0.000 1.073 375 L CA 1.833 56.509 54.840 -0.273 0.000 0.748 375 L CB -0.579 41.202 42.059 -0.463 0.000 0.891 375 L HN -0.031 nan 8.230 nan 0.000 0.431 376 V N -0.187 119.493 119.914 -0.390 0.000 2.407 376 V HA -0.218 3.903 4.120 0.001 0.000 0.248 376 V C 2.693 178.647 176.094 -0.234 0.000 1.055 376 V CA 1.675 63.765 62.300 -0.351 0.000 1.049 376 V CB -0.732 30.883 31.823 -0.347 0.000 0.662 376 V HN 0.451 nan 8.190 nan 0.000 0.455 377 E N 0.083 120.174 120.200 -0.182 0.000 2.077 377 E HA -0.210 4.140 4.350 0.001 0.000 0.193 377 E C 2.312 178.842 176.600 -0.117 0.000 0.989 377 E CA 1.230 57.555 56.400 -0.124 0.000 0.800 377 E CB -0.286 29.358 29.700 -0.094 0.000 0.746 377 E HN 0.688 nan 8.360 nan 0.000 0.452 378 Q N -0.126 119.603 119.800 -0.119 0.000 2.224 378 Q HA -0.014 4.327 4.340 0.001 0.000 0.203 378 Q C 2.292 178.225 176.000 -0.111 0.000 0.970 378 Q CA 0.596 56.352 55.803 -0.077 0.000 0.865 378 Q CB 0.035 28.753 28.738 -0.034 0.000 0.922 378 Q HN 0.310 nan 8.270 nan 0.000 0.445 379 I N 0.520 120.933 120.570 -0.262 0.000 2.353 379 I HA -0.251 3.919 4.170 0.001 0.000 0.248 379 I C 1.998 177.950 176.117 -0.274 0.000 1.119 379 I CA 1.106 62.101 61.300 -0.509 0.000 1.417 379 I CB -0.050 37.490 38.000 -0.767 0.000 1.078 379 I HN 0.118 nan 8.210 nan 0.000 0.421 380 K N 0.891 121.182 120.400 -0.182 0.000 2.025 380 K HA -0.174 4.147 4.320 0.001 0.000 0.207 380 K C 1.913 178.466 176.600 -0.079 0.000 1.049 380 K CA 1.373 57.595 56.287 -0.107 0.000 0.933 380 K CB -0.140 32.308 32.500 -0.086 0.000 0.714 380 K HN 0.267 nan 8.250 nan 0.000 0.438 381 E N 0.605 120.760 120.200 -0.074 0.000 2.219 381 E HA -0.181 4.169 4.350 0.001 0.000 0.198 381 E C 1.327 177.903 176.600 -0.040 0.000 0.998 381 E CA 0.909 57.280 56.400 -0.048 0.000 0.818 381 E CB 0.136 29.811 29.700 -0.042 0.000 0.741 381 E HN 0.106 nan 8.360 nan 0.000 0.477 382 K N -0.691 119.679 120.400 -0.050 0.000 2.404 382 K HA 0.071 4.392 4.320 0.001 0.000 0.194 382 K C 0.996 177.581 176.600 -0.024 0.000 1.023 382 K CA 0.679 56.949 56.287 -0.029 0.000 1.094 382 K CB 0.996 33.494 32.500 -0.002 0.000 0.841 382 K HN 0.253 nan 8.250 nan 0.000 0.523 383 G N 1.623 110.403 108.800 -0.033 0.000 2.137 383 G HA2 -0.240 3.720 3.960 0.001 0.000 0.237 383 G HA3 -0.240 3.720 3.960 0.001 0.000 0.237 383 G C -0.017 174.877 174.900 -0.009 0.000 1.002 383 G CA 0.074 45.163 45.100 -0.019 0.000 0.702 383 G HN 0.197 nan 8.290 nan 0.000 0.515 384 L N -0.604 120.606 121.223 -0.023 0.000 2.332 384 L HA 0.598 4.939 4.340 0.001 0.000 0.269 384 L C 0.257 177.149 176.870 0.037 0.000 1.016 384 L CA -1.355 53.504 54.840 0.031 0.000 0.809 384 L CB 1.396 43.489 42.059 0.055 0.000 1.280 384 L HN 0.087 nan 8.230 nan 0.000 0.447 385 N N 0.970 119.731 118.700 0.101 0.000 2.485 385 N HA 0.269 5.009 4.740 0.001 0.000 0.243 385 N C -2.087 173.528 175.510 0.174 0.000 0.987 385 N CA -2.171 50.922 53.050 0.072 0.000 0.940 385 N CB 1.637 40.139 38.487 0.023 0.000 1.122 385 N HN 0.166 nan 8.380 nan 0.000 0.509 386 P HA -0.144 nan 4.420 nan 0.000 0.218 386 P C 0.193 177.610 177.300 0.195 0.000 1.146 386 P CA 1.366 64.546 63.100 0.135 0.000 0.820 386 P CB 0.332 32.020 31.700 -0.021 0.000 0.778 387 E N -1.404 118.862 120.200 0.110 0.000 2.478 387 E HA -0.023 4.327 4.350 0.001 0.000 0.198 387 E C 1.405 178.039 176.600 0.057 0.000 1.046 387 E CA 0.570 57.022 56.400 0.087 0.000 0.870 387 E CB -0.232 29.499 29.700 0.052 0.000 0.818 387 E HN 0.268 nan 8.360 nan 0.000 0.527 388 S N -0.213 115.474 115.700 -0.022 0.000 2.524 388 S HA 0.081 4.552 4.470 0.001 0.000 0.216 388 S C 0.725 175.158 174.600 -0.279 0.000 0.987 388 S CA 0.132 58.203 58.200 -0.214 0.000 0.909 388 S CB 0.148 63.093 63.200 -0.424 0.000 0.781 388 S HN 0.209 nan 8.310 nan 0.000 0.521 389 F N 1.380 121.409 119.950 0.132 0.000 2.647 389 F HA 0.363 4.890 4.527 0.000 0.000 0.300 389 F C 1.733 177.635 175.800 0.169 0.000 1.106 389 F CA -0.498 57.603 58.000 0.168 0.000 1.313 389 F CB 0.069 39.083 39.000 0.023 0.000 1.007 389 F HN 0.002 nan 8.300 nan 0.000 0.536 390 E N 1.779 122.192 120.200 0.354 0.000 2.068 390 E HA -0.300 4.051 4.350 0.001 0.000 0.207 390 E C 2.047 178.832 176.600 0.308 0.000 1.032 390 E CA 2.568 59.146 56.400 0.296 0.000 0.839 390 E CB -0.583 29.263 29.700 0.244 0.000 0.758 390 E HN 0.434 nan 8.360 nan 0.000 0.457 391 F N -0.075 119.985 119.950 0.184 0.000 2.154 391 F HA -0.170 4.357 4.527 0.000 0.000 0.301 391 F C 2.293 178.252 175.800 0.266 0.000 1.087 391 F CA 1.461 59.575 58.000 0.191 0.000 1.274 391 F CB -1.627 37.466 39.000 0.154 0.000 1.009 391 F HN 0.183 nan 8.300 nan 0.000 0.485 392 Y N 1.178 120.894 120.300 -0.974 0.000 2.114 392 Y HA -0.029 4.522 4.550 0.000 0.000 0.284 392 Y C 2.264 178.184 175.900 0.034 0.000 1.119 392 Y CA 1.663 59.398 58.100 -0.608 0.000 1.108 392 Y CB -0.838 37.223 38.460 -0.665 0.000 0.995 392 Y HN 0.088 nan 8.280 nan 0.000 0.491 393 L N 0.798 122.017 121.223 -0.007 0.000 2.081 393 L HA -0.304 4.036 4.340 0.001 0.000 0.212 393 L C 2.615 179.629 176.870 0.239 0.000 1.080 393 L CA 2.056 56.900 54.840 0.006 0.000 0.754 393 L CB -0.677 41.402 42.059 0.033 0.000 0.893 393 L HN 0.260 nan 8.230 nan 0.000 0.433 394 K N 0.417 120.930 120.400 0.189 0.000 2.160 394 K HA -0.236 4.084 4.320 0.001 0.000 0.206 394 K C 2.004 178.727 176.600 0.204 0.000 1.047 394 K CA 1.478 57.888 56.287 0.206 0.000 0.930 394 K CB -0.093 32.544 32.500 0.228 0.000 0.720 394 K HN 0.332 nan 8.250 nan 0.000 0.450 395 A N -0.090 122.807 122.820 0.129 0.000 2.067 395 A HA -0.048 4.273 4.320 0.001 0.000 0.219 395 A C 1.357 178.845 177.584 -0.161 0.000 1.158 395 A CA 0.799 52.822 52.037 -0.024 0.000 0.661 395 A CB -0.397 18.491 19.000 -0.186 0.000 0.801 395 A HN 0.338 nan 8.150 nan 0.000 0.452 396 F N -0.612 119.284 119.950 -0.090 0.000 2.797 396 F HA 0.191 4.718 4.527 0.001 0.000 0.302 396 F C 2.069 177.792 175.800 -0.128 0.000 1.130 396 F CA 0.368 58.328 58.000 -0.067 0.000 1.387 396 F CB 0.111 39.085 39.000 -0.043 0.000 1.107 396 F HN 0.105 nan 8.300 nan 0.000 0.577 397 R N -1.470 118.940 120.500 -0.150 0.000 2.308 397 R HA 0.112 4.453 4.340 0.001 0.000 0.202 397 R C -0.274 175.554 176.300 -0.788 0.000 0.898 397 R CA 0.431 56.175 56.100 -0.593 0.000 1.046 397 R CB 0.133 29.875 30.300 -0.929 0.000 1.026 397 R HN 0.255 nan 8.270 nan 0.000 0.512 398 Y N -0.052 120.225 120.300 -0.038 0.000 2.578 398 Y HA 0.396 4.946 4.550 0.001 0.000 0.317 398 Y C 0.362 176.242 175.900 -0.034 0.000 0.940 398 Y CA -0.622 57.458 58.100 -0.034 0.000 1.174 398 Y CB 1.434 39.875 38.460 -0.032 0.000 1.198 398 Y HN 0.096 nan 8.280 nan 0.000 0.597 399 G N 1.782 110.601 108.800 0.033 0.000 2.980 399 G HA2 -0.126 3.834 3.960 0.001 0.000 0.255 399 G HA3 -0.126 3.834 3.960 0.001 0.000 0.255 399 G C -0.977 173.906 174.900 -0.027 0.000 1.020 399 G CA -0.721 44.392 45.100 0.022 0.000 1.230 399 G HN 0.197 nan 8.290 nan 0.000 0.580 400 M N 4.251 123.831 119.600 -0.034 0.000 2.066 400 M HA 0.590 5.070 4.480 0.001 0.000 0.340 400 M C -1.903 174.362 176.300 -0.058 0.000 1.053 400 M CA -2.817 52.424 55.300 -0.098 0.000 0.983 400 M CB 1.268 33.791 32.600 -0.128 0.000 1.520 400 M HN 0.263 nan 8.290 nan 0.000 0.428 401 P HA 0.362 nan 4.420 nan 0.000 0.274 401 P C -2.881 174.156 177.300 -0.439 0.000 1.246 401 P CA -1.210 61.594 63.100 -0.493 0.000 0.795 401 P CB -0.495 30.520 31.700 -1.142 0.000 1.006 402 P HA 0.179 nan 4.420 nan 0.000 0.271 402 P C -0.686 176.404 177.300 -0.350 0.000 1.218 402 P CA 0.529 63.145 63.100 -0.807 0.000 0.780 402 P CB 0.067 31.410 31.700 -0.595 0.000 0.901 403 H N -0.685 118.228 119.070 -0.262 0.000 2.981 403 H HA 0.857 5.414 4.556 0.001 0.000 0.327 403 H C -0.909 174.403 175.328 -0.026 0.000 1.342 403 H CA -1.266 54.696 56.048 -0.143 0.000 1.123 403 H CB 0.864 30.526 29.762 -0.167 0.000 1.851 403 H HN 0.639 nan 8.280 nan 0.000 0.531 404 G N -1.247 107.626 108.800 0.123 0.000 2.646 404 G HA2 0.625 4.586 3.960 0.001 0.000 0.291 404 G HA3 0.625 4.586 3.960 0.001 0.000 0.291 404 G C -1.063 173.944 174.900 0.179 0.000 1.445 404 G CA -0.364 44.818 45.100 0.136 0.000 0.814 404 G HN 1.130 nan 8.290 nan 0.000 0.495 405 G N -1.443 107.468 108.800 0.185 0.000 2.570 405 G HA2 0.910 4.870 3.960 0.001 0.000 0.310 405 G HA3 0.910 4.870 3.960 0.001 0.000 0.310 405 G C -1.340 173.694 174.900 0.224 0.000 1.266 405 G CA 0.040 45.213 45.100 0.121 0.000 0.825 405 G HN 1.693 nan 8.290 nan 0.000 0.483 406 F N -2.359 117.711 119.950 0.199 0.000 2.779 406 F HA 0.825 5.352 4.527 0.000 0.000 0.316 406 F C -0.168 175.716 175.800 0.140 0.000 1.164 406 F CA -0.912 57.182 58.000 0.158 0.000 0.924 406 F CB 1.530 40.715 39.000 0.308 0.000 1.348 406 F HN 0.938 nan 8.300 nan 0.000 0.467 407 G N 1.630 110.693 108.800 0.439 0.000 2.609 407 G HA2 0.600 4.560 3.960 0.001 0.000 0.308 407 G HA3 0.600 4.560 3.960 0.001 0.000 0.308 407 G C -2.327 172.803 174.900 0.382 0.000 1.369 407 G CA -0.784 44.504 45.100 0.314 0.000 0.958 407 G HN 0.878 nan 8.290 nan 0.000 0.499 408 L N 3.042 124.498 121.223 0.388 0.000 2.319 408 L HA 0.597 4.937 4.340 0.001 0.000 0.281 408 L C 0.765 177.742 176.870 0.178 0.000 1.005 408 L CA -0.891 54.103 54.840 0.256 0.000 0.828 408 L CB 1.442 43.655 42.059 0.256 0.000 1.227 408 L HN 0.631 nan 8.230 nan 0.000 0.415 409 G N 2.661 111.542 108.800 0.135 0.000 2.356 409 G HA2 0.320 4.280 3.960 0.001 0.000 0.273 409 G HA3 0.320 4.280 3.960 0.001 0.000 0.273 409 G C 0.781 175.750 174.900 0.114 0.000 1.213 409 G CA 0.357 45.536 45.100 0.131 0.000 0.955 409 G HN 0.932 nan 8.290 nan 0.000 0.454 410 A N 3.037 125.945 122.820 0.147 0.000 1.855 410 A HA -0.010 4.310 4.320 0.001 0.000 0.215 410 A C 2.154 179.818 177.584 0.132 0.000 1.191 410 A CA 1.823 53.926 52.037 0.110 0.000 0.613 410 A CB -0.281 18.865 19.000 0.243 0.000 0.829 410 A HN 0.564 nan 8.150 nan 0.000 0.442 411 E N -0.441 119.866 120.200 0.177 0.000 2.110 411 E HA -0.108 4.242 4.350 0.001 0.000 0.193 411 E C 2.177 178.814 176.600 0.061 0.000 0.988 411 E CA 1.175 57.649 56.400 0.123 0.000 0.804 411 E CB -0.204 29.584 29.700 0.147 0.000 0.745 411 E HN 0.553 nan 8.360 nan 0.000 0.458 412 R N -0.004 120.542 120.500 0.075 0.000 2.092 412 R HA 0.032 4.373 4.340 0.001 0.000 0.231 412 R C 2.285 178.603 176.300 0.029 0.000 1.119 412 R CA 0.631 56.760 56.100 0.048 0.000 0.970 412 R CB -0.224 30.122 30.300 0.077 0.000 0.864 412 R HN 0.200 nan 8.270 nan 0.000 0.440 413 L N 0.617 121.871 121.223 0.051 0.000 2.056 413 L HA -0.156 4.185 4.340 0.001 0.000 0.207 413 L C 1.891 178.776 176.870 0.025 0.000 1.078 413 L CA 1.689 56.572 54.840 0.073 0.000 0.749 413 L CB -0.149 41.937 42.059 0.044 0.000 0.901 413 L HN 0.265 nan 8.230 nan 0.000 0.433 414 I N -0.089 120.474 120.570 -0.012 0.000 2.286 414 I HA -0.302 3.869 4.170 0.001 0.000 0.245 414 I C 2.615 178.641 176.117 -0.152 0.000 1.104 414 I CA 1.090 62.351 61.300 -0.066 0.000 1.397 414 I CB -0.354 37.615 38.000 -0.050 0.000 1.072 414 I HN 0.268 nan 8.210 nan 0.000 0.417 415 K N 0.793 121.113 120.400 -0.134 0.000 2.026 415 K HA -0.231 4.089 4.320 0.001 0.000 0.208 415 K C 2.216 178.665 176.600 -0.251 0.000 1.048 415 K CA 1.461 57.643 56.287 -0.175 0.000 0.929 415 K CB 0.012 32.444 32.500 -0.113 0.000 0.713 415 K HN 0.189 nan 8.250 nan 0.000 0.439 416 Q N 0.434 120.072 119.800 -0.271 0.000 2.119 416 Q HA -0.148 4.193 4.340 0.001 0.000 0.201 416 Q C 2.035 177.552 176.000 -0.804 0.000 0.972 416 Q CA 1.466 56.983 55.803 -0.478 0.000 0.847 416 Q CB -0.283 28.190 28.738 -0.441 0.000 0.903 416 Q HN 0.486 nan 8.270 nan 0.000 0.433 417 M N -0.056 119.166 119.600 -0.631 0.000 2.108 417 M HA -0.136 4.344 4.480 0.001 0.000 0.261 417 M C 1.308 177.380 176.300 -0.381 0.000 1.066 417 M CA 1.424 56.476 55.300 -0.414 0.000 1.107 417 M CB 0.105 32.683 32.600 -0.036 0.000 1.356 417 M HN 0.121 nan 8.290 nan 0.000 0.406 418 L N -0.428 120.468 121.223 -0.544 0.000 2.611 418 L HA 0.063 4.404 4.340 0.001 0.000 0.229 418 L C 0.247 176.537 176.870 -0.968 0.000 1.137 418 L CA -0.212 54.018 54.840 -1.016 0.000 0.901 418 L CB -0.464 41.195 42.059 -0.666 0.000 1.098 418 L HN 0.336 nan 8.230 nan 0.000 0.456 419 D N 1.122 121.207 120.400 -0.525 0.000 2.708 419 D HA -0.214 4.427 4.640 0.001 0.000 0.236 419 D C -0.107 176.055 176.300 -0.230 0.000 1.146 419 D CA 0.596 54.435 54.000 -0.268 0.000 0.662 419 D CB -0.904 39.886 40.800 -0.017 0.000 1.059 419 D HN 0.191 nan 8.370 nan 0.000 0.428 420 L N 0.160 121.229 121.223 -0.257 0.000 2.397 420 L HA 0.287 4.627 4.340 0.001 0.000 0.271 420 L C -0.514 176.278 176.870 -0.131 0.000 1.148 420 L CA -1.350 53.376 54.840 -0.190 0.000 0.825 420 L CB 0.684 42.621 42.059 -0.202 0.000 1.117 420 L HN 0.002 nan 8.230 nan 0.000 0.456 421 P HA -0.102 nan 4.420 nan 0.000 0.223 421 P C -0.107 177.152 177.300 -0.067 0.000 1.151 421 P CA 0.987 64.044 63.100 -0.071 0.000 0.787 421 P CB 0.391 32.058 31.700 -0.055 0.000 0.788 422 N N -0.407 118.250 118.700 -0.071 0.000 2.260 422 N HA 0.162 4.902 4.740 0.001 0.000 0.293 422 N C 0.359 175.834 175.510 -0.059 0.000 1.058 422 N CA -0.528 52.487 53.050 -0.057 0.000 0.824 422 N CB 2.114 40.577 38.487 -0.040 0.000 1.551 422 N HN -0.203 nan 8.380 nan 0.000 0.475 423 I N 3.018 123.560 120.570 -0.046 0.000 2.756 423 I HA -0.092 4.079 4.170 0.001 0.000 0.262 423 I C 1.726 177.844 176.117 0.003 0.000 1.225 423 I CA 0.885 62.169 61.300 -0.025 0.000 1.472 423 I CB 0.212 38.209 38.000 -0.005 0.000 1.094 423 I HN 0.471 nan 8.210 nan 0.000 0.454 424 R N 0.428 120.932 120.500 0.007 0.000 2.235 424 R HA -0.088 4.252 4.340 0.001 0.000 0.213 424 R C 1.798 178.116 176.300 0.030 0.000 1.059 424 R CA 0.713 56.833 56.100 0.033 0.000 0.997 424 R CB -0.052 30.265 30.300 0.030 0.000 0.884 424 R HN 0.385 nan 8.270 nan 0.000 0.462 425 E N 0.241 120.432 120.200 -0.016 0.000 2.274 425 E HA -0.099 4.251 4.350 0.001 0.000 0.194 425 E C 1.627 178.150 176.600 -0.128 0.000 0.996 425 E CA 1.186 57.558 56.400 -0.046 0.000 0.840 425 E CB 0.189 29.830 29.700 -0.098 0.000 0.772 425 E HN 0.303 nan 8.360 nan 0.000 0.491 426 V N -1.251 118.587 119.914 -0.126 0.000 3.444 426 V HA 0.390 4.510 4.120 0.001 0.000 0.308 426 V C 0.602 176.676 176.094 -0.033 0.000 1.371 426 V CA -0.275 61.881 62.300 -0.241 0.000 1.141 426 V CB -0.353 31.367 31.823 -0.172 0.000 1.037 426 V HN -0.013 nan 8.190 nan 0.000 0.433 427 I N -0.469 120.213 120.570 0.187 0.000 2.607 427 I HA 0.390 4.561 4.170 0.001 0.000 0.290 427 I C 0.724 176.980 176.117 0.231 0.000 1.129 427 I CA -0.703 60.764 61.300 0.277 0.000 1.042 427 I CB 2.247 40.364 38.000 0.193 0.000 1.242 427 I HN 0.039 nan 8.210 nan 0.000 0.421 428 L N 5.866 127.108 121.223 0.032 0.000 1.971 428 L HA -0.084 4.256 4.340 0.001 0.000 0.215 428 L C -0.004 176.428 176.870 -0.729 0.000 1.072 428 L CA 1.906 56.407 54.840 -0.565 0.000 0.758 428 L CB -0.284 41.319 42.059 -0.759 0.000 0.889 428 L HN 0.479 nan 8.230 nan 0.000 0.433 429 F N -0.480 119.502 119.950 0.054 0.000 2.453 429 F HA 0.363 4.890 4.527 0.000 0.000 0.358 429 F C -2.177 173.684 175.800 0.102 0.000 1.129 429 F CA -2.341 55.699 58.000 0.067 0.000 1.200 429 F CB -0.016 39.017 39.000 0.056 0.000 1.431 429 F HN -0.208 nan 8.300 nan 0.000 0.503 430 P HA 0.117 nan 4.420 nan 0.000 0.268 430 P C -0.301 177.105 177.300 0.176 0.000 1.204 430 P CA -0.222 62.980 63.100 0.170 0.000 0.768 430 P CB 0.669 32.440 31.700 0.118 0.000 0.842 431 R N 2.723 123.333 120.500 0.182 0.000 2.239 431 R HA 0.341 4.681 4.340 0.001 0.000 0.332 431 R C -0.303 176.100 176.300 0.172 0.000 0.988 431 R CA -0.174 56.028 56.100 0.171 0.000 0.859 431 R CB 0.051 30.461 30.300 0.183 0.000 1.148 431 R HN 0.399 nan 8.270 nan 0.000 0.482 432 D N 0.299 120.786 120.400 0.144 0.000 2.549 432 D HA 0.166 4.807 4.640 0.001 0.000 0.270 432 D C 0.932 177.316 176.300 0.140 0.000 1.181 432 D CA -0.499 53.582 54.000 0.134 0.000 1.070 432 D CB 1.009 41.869 40.800 0.100 0.000 1.154 432 D HN 0.259 nan 8.370 nan 0.000 0.602 433 R N -0.083 120.487 120.500 0.115 0.000 2.276 433 R HA 0.007 4.347 4.340 0.001 0.000 0.203 433 R C 0.865 177.208 176.300 0.071 0.000 1.017 433 R CA 1.287 57.444 56.100 0.095 0.000 1.010 433 R CB 0.096 30.424 30.300 0.047 0.000 0.900 433 R HN 0.278 nan 8.270 nan 0.000 0.469 434 R N -1.815 118.727 120.500 0.070 0.000 2.521 434 R HA 0.355 4.695 4.340 0.001 0.000 0.289 434 R C -0.190 176.148 176.300 0.062 0.000 0.936 434 R CA -0.271 55.863 56.100 0.056 0.000 1.089 434 R CB 0.041 30.367 30.300 0.044 0.000 1.348 434 R HN -0.106 nan 8.270 nan 0.000 0.536 435 R N 0.861 121.408 120.500 0.078 0.000 2.295 435 R HA 0.407 4.747 4.340 0.001 0.000 0.324 435 R C -0.248 176.102 176.300 0.084 0.000 0.968 435 R CA -0.389 55.760 56.100 0.082 0.000 0.837 435 R CB 1.641 31.998 30.300 0.095 0.000 1.133 435 R HN 0.122 nan 8.270 nan 0.000 0.450 436 L N 1.159 122.423 121.223 0.068 0.000 2.953 436 L HA 0.156 4.496 4.340 0.001 0.000 0.258 436 L C -0.082 176.816 176.870 0.046 0.000 1.100 436 L CA 0.598 55.468 54.840 0.050 0.000 0.971 436 L CB 1.231 43.306 42.059 0.028 0.000 1.474 436 L HN 0.690 nan 8.230 nan 0.000 0.540 437 T N -2.050 112.537 114.554 0.056 0.000 2.893 437 T HA 0.662 5.012 4.350 0.001 0.000 0.293 437 T C -2.522 172.233 174.700 0.092 0.000 1.027 437 T CA -1.349 60.783 62.100 0.054 0.000 0.988 437 T CB 1.771 70.659 68.868 0.033 0.000 1.043 437 T HN -0.173 nan 8.240 nan 0.000 0.461 438 P HA 0.000 nan 4.420 nan 0.000 0.216 438 P CA 0.000 63.145 63.100 0.074 0.000 0.800 438 P CB 0.000 31.784 31.700 0.139 0.000 0.726