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 1l7j_1_B DATA FIRST_RESID 2 DATA SEQUENCE SIKIRDFGLG SDLISLTNKA GVTISFTNLG ARIVDWQKDG KHLILGFDSA DATA SEQUENCE KEYLEKDAYP GATVGPTAGR IKDGLVKISG KDYILNQNEG PQTLHGGEES DATA SEQUENCE IHTKLWTYEV TDLGAEVQVK FSLVSNDGTN GYPGKIEMSV THSFDDDNKW DATA SEQUENCE KIHYEAISDK DTVFNPTGHV YFNLNGDASE SVENHGLRLA ASRFVPLKDQ DATA SEQUENCE TEIVRGDIVD IKNTDLDFRQ EKQLSNAFNS NMEQVQLVKG IDHPFLLDQL DATA SEQUENCE GLDKEQARLT LDDTSISVFT DQPSIVIFTA NFGDLGTLYH EKKQVHHGGI DATA SEQUENCE TFECQVSPGS EQIPELGDIS LKAGEKYQAT TIYSLHTK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.636 174.600 0.060 0.000 1.055 2 S CA 0.000 58.232 58.200 0.053 0.000 1.107 2 S CB 0.000 63.231 63.200 0.051 0.000 0.593 3 I N 1.551 122.151 120.570 0.049 0.000 2.533 3 I HA 0.721 4.885 4.170 -0.010 0.000 0.290 3 I C -0.549 175.594 176.117 0.042 0.000 1.056 3 I CA -0.370 60.959 61.300 0.048 0.000 1.057 3 I CB 2.315 40.343 38.000 0.048 0.000 1.240 3 I HN 0.721 nan 8.210 nan 0.000 0.423 4 K N 5.620 126.042 120.400 0.037 0.000 2.482 4 K HA 0.698 5.012 4.320 -0.010 0.000 0.251 4 K C -1.480 175.143 176.600 0.039 0.000 0.936 4 K CA -0.390 55.919 56.287 0.037 0.000 0.791 4 K CB 1.732 34.251 32.500 0.032 0.000 1.213 4 K HN 0.397 nan 8.250 nan 0.000 0.428 5 I N 2.663 123.266 120.570 0.056 0.000 2.441 5 I HA 0.555 4.719 4.170 -0.010 0.000 0.295 5 I C -0.242 175.923 176.117 0.080 0.000 0.994 5 I CA -0.760 60.585 61.300 0.076 0.000 1.144 5 I CB 1.627 39.699 38.000 0.120 0.000 1.314 5 I HN 0.566 nan 8.210 nan 0.000 0.445 6 R N 2.918 123.472 120.500 0.091 0.000 2.740 6 R HA 0.327 4.661 4.340 -0.010 0.000 0.273 6 R C -1.417 174.972 176.300 0.148 0.000 0.998 6 R CA -0.722 55.442 56.100 0.107 0.000 0.900 6 R CB 2.597 32.959 30.300 0.103 0.000 1.223 6 R HN 0.837 nan 8.270 nan 0.000 0.466 7 D N 1.150 121.637 120.400 0.145 0.000 2.389 7 D HA 0.004 4.638 4.640 -0.010 0.000 0.247 7 D C 0.222 176.668 176.300 0.244 0.000 1.128 7 D CA -0.231 53.870 54.000 0.169 0.000 0.884 7 D CB 0.494 41.363 40.800 0.116 0.000 1.194 7 D HN 0.350 nan 8.370 nan 0.000 0.441 8 F N 1.397 121.388 119.950 0.068 0.000 2.731 8 F HA 0.356 4.877 4.527 -0.010 0.000 0.298 8 F C 0.753 176.592 175.800 0.066 0.000 1.106 8 F CA 0.725 58.765 58.000 0.067 0.000 1.329 8 F CB 0.409 39.450 39.000 0.068 0.000 1.100 8 F HN 0.810 nan 8.300 nan 0.000 0.592 9 G N 0.256 109.089 108.800 0.055 0.000 2.697 9 G HA2 0.039 3.993 3.960 -0.010 0.000 0.684 9 G HA3 0.039 3.993 3.960 -0.010 0.000 0.684 9 G C 0.153 175.059 174.900 0.009 0.000 1.274 9 G CA -0.585 44.485 45.100 -0.050 0.000 0.806 9 G HN 0.524 nan 8.290 nan 0.000 0.644 10 L N -0.433 120.791 121.223 0.001 0.000 4.367 10 L HA -0.208 4.126 4.340 -0.010 0.000 0.424 10 L C 1.971 178.870 176.870 0.049 0.000 1.152 10 L CA 1.599 56.449 54.840 0.016 0.000 0.974 10 L CB -1.552 40.510 42.059 0.005 0.000 2.012 10 L HN 2.928 nan 8.230 nan 0.000 0.922 11 G N -1.145 107.697 108.800 0.071 0.000 2.184 11 G HA2 -0.226 3.728 3.960 -0.010 0.000 0.206 11 G HA3 -0.226 3.728 3.960 -0.010 0.000 0.206 11 G C 0.252 175.233 174.900 0.136 0.000 0.995 11 G CA 0.455 45.608 45.100 0.089 0.000 0.651 11 G HN 0.965 nan 8.290 nan 0.000 0.511 12 S N 0.005 115.806 115.700 0.167 0.000 2.645 12 S HA 0.720 5.184 4.470 -0.010 0.000 0.266 12 S C -0.591 174.174 174.600 0.275 0.000 1.258 12 S CA -0.027 58.315 58.200 0.238 0.000 0.990 12 S CB 2.150 65.514 63.200 0.274 0.000 0.967 12 S HN 0.147 nan 8.310 nan 0.000 0.556 13 D N 0.032 120.596 120.400 0.274 0.000 2.527 13 D HA 0.566 5.200 4.640 -0.010 0.000 0.233 13 D C -1.317 175.025 176.300 0.071 0.000 1.063 13 D CA -0.442 53.692 54.000 0.224 0.000 0.880 13 D CB 1.690 42.656 40.800 0.277 0.000 1.457 13 D HN 0.462 nan 8.370 nan 0.000 0.475 14 L N 1.482 122.721 121.223 0.027 0.000 2.325 14 L HA 0.540 4.874 4.340 -0.010 0.000 0.281 14 L C -1.518 175.300 176.870 -0.087 0.000 1.004 14 L CA -0.438 54.301 54.840 -0.168 0.000 0.823 14 L CB 1.074 43.016 42.059 -0.195 0.000 1.236 14 L HN 0.270 nan 8.230 nan 0.000 0.415 15 I N 4.051 124.545 120.570 -0.127 0.000 2.382 15 I HA 0.459 4.623 4.170 -0.010 0.000 0.286 15 I C -0.339 175.747 176.117 -0.053 0.000 1.002 15 I CA 0.038 61.294 61.300 -0.074 0.000 1.135 15 I CB 1.741 39.666 38.000 -0.126 0.000 1.288 15 I HN 0.558 nan 8.210 nan 0.000 0.448 16 S N 7.093 122.770 115.700 -0.038 0.000 2.456 16 S HA 0.706 5.170 4.470 -0.010 0.000 0.316 16 S C -0.396 174.207 174.600 0.006 0.000 1.089 16 S CA -0.779 57.392 58.200 -0.048 0.000 1.101 16 S CB 0.982 64.148 63.200 -0.056 0.000 0.995 16 S HN 0.358 nan 8.310 nan 0.000 0.468 17 L N 3.109 124.341 121.223 0.016 0.000 2.296 17 L HA 0.541 4.875 4.340 -0.010 0.000 0.286 17 L C -0.187 176.759 176.870 0.127 0.000 1.023 17 L CA -0.467 54.430 54.840 0.096 0.000 0.812 17 L CB 1.537 43.708 42.059 0.186 0.000 1.223 17 L HN 0.550 nan 8.230 nan 0.000 0.421 18 T N 1.963 116.603 114.554 0.144 0.000 2.807 18 T HA 0.325 4.669 4.350 -0.010 0.000 0.279 18 T C -0.103 174.707 174.700 0.182 0.000 0.993 18 T CA -0.791 61.406 62.100 0.162 0.000 0.970 18 T CB 1.540 70.467 68.868 0.097 0.000 0.950 18 T HN 0.648 nan 8.240 nan 0.000 0.441 19 N N 1.871 120.705 118.700 0.223 0.000 2.491 19 N HA 0.281 5.015 4.740 -0.010 0.000 0.279 19 N C 0.876 176.432 175.510 0.076 0.000 1.236 19 N CA -0.881 52.244 53.050 0.126 0.000 0.982 19 N CB 0.732 39.243 38.487 0.039 0.000 1.194 19 N HN 0.379 nan 8.380 nan 0.000 0.582 20 K N -0.992 119.428 120.400 0.034 0.000 2.209 20 K HA 0.013 4.327 4.320 -0.010 0.000 0.204 20 K C 1.406 178.028 176.600 0.037 0.000 1.048 20 K CA 1.153 57.457 56.287 0.030 0.000 0.940 20 K CB -0.326 32.182 32.500 0.013 0.000 0.729 20 K HN 0.665 nan 8.250 nan 0.000 0.451 21 A N -0.100 122.748 122.820 0.046 0.000 2.206 21 A HA 0.106 4.420 4.320 -0.010 0.000 0.211 21 A C 1.348 178.971 177.584 0.066 0.000 1.158 21 A CA 1.081 53.149 52.037 0.053 0.000 0.761 21 A CB -0.245 18.787 19.000 0.053 0.000 0.801 21 A HN 0.449 nan 8.150 nan 0.000 0.473 22 G N -1.824 107.026 108.800 0.083 0.000 2.157 22 G HA2 -0.197 3.757 3.960 -0.010 0.000 0.248 22 G HA3 -0.197 3.757 3.960 -0.010 0.000 0.248 22 G C 0.171 175.135 174.900 0.107 0.000 0.979 22 G CA 0.106 45.254 45.100 0.079 0.000 0.650 22 G HN 0.757 nan 8.290 nan 0.000 0.529 23 V N 2.544 122.564 119.914 0.177 0.000 2.508 23 V HA 0.540 4.654 4.120 -0.010 0.000 0.281 23 V C 1.003 177.282 176.094 0.309 0.000 1.041 23 V CA 0.643 63.095 62.300 0.254 0.000 1.016 23 V CB 1.042 33.124 31.823 0.432 0.000 0.984 23 V HN 0.642 nan 8.190 nan 0.000 0.478 24 T N 4.185 118.846 114.554 0.178 0.000 2.859 24 T HA 0.803 5.147 4.350 -0.010 0.000 0.281 24 T C -0.534 174.147 174.700 -0.031 0.000 1.005 24 T CA -0.580 61.568 62.100 0.081 0.000 1.025 24 T CB 2.115 70.997 68.868 0.023 0.000 0.977 24 T HN 0.479 nan 8.240 nan 0.000 0.458 25 I N 1.597 121.991 120.570 -0.293 0.000 2.865 25 I HA 0.665 4.829 4.170 -0.010 0.000 0.302 25 I C -1.021 174.722 176.117 -0.624 0.000 1.140 25 I CA -0.568 60.322 61.300 -0.684 0.000 1.021 25 I CB 2.165 39.304 38.000 -1.434 0.000 1.233 25 I HN 1.037 nan 8.210 nan 0.000 0.427 26 S N 4.561 119.743 115.700 -0.864 0.000 2.546 26 S HA 0.744 5.208 4.470 -0.010 0.000 0.274 26 S C -1.209 172.759 174.600 -1.055 0.000 1.121 26 S CA -0.640 57.145 58.200 -0.690 0.000 0.887 26 S CB 1.505 64.481 63.200 -0.373 0.000 1.094 26 S HN 0.405 nan 8.310 nan 0.000 0.474 27 F N 0.205 119.893 119.950 -0.438 0.000 2.620 27 F HA 0.807 5.328 4.527 -0.010 0.000 0.320 27 F C 0.543 176.082 175.800 -0.434 0.000 1.069 27 F CA -0.730 56.983 58.000 -0.479 0.000 0.953 27 F CB 2.355 41.115 39.000 -0.399 0.000 1.322 27 F HN 0.675 nan 8.300 nan 0.000 0.479 28 T N 0.362 114.750 114.554 -0.278 0.000 2.893 28 T HA 0.234 4.578 4.350 -0.010 0.000 0.291 28 T C 0.504 175.061 174.700 -0.238 0.000 1.028 28 T CA -0.748 61.191 62.100 -0.269 0.000 0.995 28 T CB 0.810 69.465 68.868 -0.356 0.000 1.051 28 T HN 0.692 nan 8.240 nan 0.000 0.470 29 N N 3.824 122.570 118.700 0.077 0.000 2.515 29 N HA -0.002 4.732 4.740 -0.010 0.000 0.185 29 N C 0.670 176.270 175.510 0.149 0.000 1.109 29 N CA 0.074 53.301 53.050 0.295 0.000 0.903 29 N CB -0.183 38.708 38.487 0.673 0.000 0.969 29 N HN 0.495 nan 8.380 nan 0.000 0.450 30 L N 1.068 122.317 121.223 0.044 0.000 2.385 30 L HA 0.304 4.638 4.340 -0.010 0.000 0.285 30 L C 0.622 177.444 176.870 -0.079 0.000 1.125 30 L CA 0.394 55.272 54.840 0.063 0.000 0.890 30 L CB -0.536 41.551 42.059 0.047 0.000 1.251 30 L HN 0.479 nan 8.230 nan 0.000 0.445 31 G N 3.369 112.156 108.800 -0.021 0.000 2.141 31 G HA2 -0.259 3.695 3.960 -0.010 0.000 0.242 31 G HA3 -0.259 3.695 3.960 -0.010 0.000 0.242 31 G C 0.659 175.221 174.900 -0.564 0.000 0.982 31 G CA 0.035 45.059 45.100 -0.127 0.000 0.662 31 G HN 1.525 nan 8.290 nan 0.000 0.527 32 A N -0.837 121.354 122.820 -1.047 0.000 2.261 32 A HA 0.067 4.381 4.320 -0.010 0.000 0.282 32 A C 0.961 178.020 177.584 -0.875 0.000 1.403 32 A CA 2.666 53.790 52.037 -1.522 0.000 0.753 32 A CB -1.457 16.460 19.000 -1.804 0.000 1.125 32 A HN 2.314 nan 8.150 nan 0.000 0.358 33 R N -0.006 120.092 120.500 -0.670 0.000 2.939 33 R HA 0.900 5.234 4.340 -0.010 0.000 0.254 33 R C -0.046 176.031 176.300 -0.372 0.000 1.123 33 R CA -0.840 55.024 56.100 -0.393 0.000 1.020 33 R CB 1.269 31.379 30.300 -0.316 0.000 1.206 33 R HN 0.734 nan 8.270 nan 0.000 0.491 34 I N 2.062 122.428 120.570 -0.341 0.000 2.336 34 I HA 0.188 4.352 4.170 -0.010 0.000 0.292 34 I C -0.133 175.683 176.117 -0.501 0.000 0.991 34 I CA -0.730 60.172 61.300 -0.663 0.000 1.227 34 I CB 1.883 39.357 38.000 -0.877 0.000 1.366 34 I HN 0.601 nan 8.210 nan 0.000 0.466 35 V N 5.740 125.319 119.914 -0.558 0.000 2.672 35 V HA 0.211 4.325 4.120 -0.010 0.000 0.242 35 V C 0.377 176.343 176.094 -0.214 0.000 1.059 35 V CA 0.810 62.941 62.300 -0.282 0.000 1.081 35 V CB -0.317 31.286 31.823 -0.368 0.000 0.752 35 V HN 0.778 nan 8.190 nan 0.000 0.472 36 D N -3.013 117.161 120.400 -0.377 0.000 2.639 36 D HA 0.328 4.962 4.640 -0.010 0.000 0.271 36 D C -2.406 173.739 176.300 -0.258 0.000 1.254 36 D CA -0.361 53.524 54.000 -0.193 0.000 0.810 36 D CB 2.452 43.250 40.800 -0.004 0.000 1.351 36 D HN -0.069 nan 8.370 nan 0.000 0.427 37 W N 2.563 123.686 121.300 -0.295 0.000 3.261 37 W HA 0.330 4.984 4.660 -0.010 0.000 0.321 37 W C -1.483 174.952 176.519 -0.140 0.000 1.076 37 W CA -0.353 56.800 57.345 -0.321 0.000 1.261 37 W CB 0.267 29.499 29.460 -0.379 0.000 1.166 37 W HN 0.280 nan 8.180 nan 0.000 0.395 38 Q N 3.483 123.315 119.800 0.054 0.000 2.399 38 Q HA 0.640 4.974 4.340 -0.010 0.000 0.276 38 Q C -1.011 174.931 176.000 -0.096 0.000 1.098 38 Q CA -1.123 54.625 55.803 -0.090 0.000 0.827 38 Q CB 3.791 32.446 28.738 -0.138 0.000 1.386 38 Q HN 0.311 nan 8.270 nan 0.000 0.443 39 K N 1.151 121.477 120.400 -0.123 0.000 2.535 39 K HA 0.147 4.461 4.320 -0.010 0.000 0.251 39 K C -1.217 175.338 176.600 -0.075 0.000 0.942 39 K CA -0.314 55.924 56.287 -0.081 0.000 0.798 39 K CB 1.157 33.588 32.500 -0.115 0.000 1.267 39 K HN 0.605 nan 8.250 nan 0.000 0.434 40 D N 2.697 123.068 120.400 -0.048 0.000 2.983 40 D HA -0.193 4.441 4.640 -0.010 0.000 0.225 40 D C 0.549 176.807 176.300 -0.069 0.000 1.174 40 D CA 2.049 56.020 54.000 -0.048 0.000 0.831 40 D CB -1.051 39.724 40.800 -0.041 0.000 1.104 40 D HN 1.130 nan 8.370 nan 0.000 0.421 41 G N 0.284 109.025 108.800 -0.099 0.000 2.137 41 G HA2 -0.341 3.613 3.960 -0.010 0.000 0.237 41 G HA3 -0.341 3.613 3.960 -0.010 0.000 0.237 41 G C 0.121 174.899 174.900 -0.202 0.000 1.002 41 G CA 0.773 45.789 45.100 -0.141 0.000 0.702 41 G HN 0.668 nan 8.290 nan 0.000 0.515 42 K N 0.424 120.706 120.400 -0.197 0.000 2.378 42 K HA 0.539 4.853 4.320 -0.010 0.000 0.252 42 K C -0.024 176.464 176.600 -0.188 0.000 0.931 42 K CA -1.016 55.162 56.287 -0.182 0.000 0.794 42 K CB 1.019 33.471 32.500 -0.081 0.000 1.181 42 K HN 0.231 nan 8.250 nan 0.000 0.425 43 H N 4.420 123.461 119.070 -0.049 0.000 2.629 43 H HA 0.112 4.662 4.556 -0.010 0.000 0.357 43 H C 0.698 176.016 175.328 -0.016 0.000 1.121 43 H CA 0.038 56.064 56.048 -0.038 0.000 1.406 43 H CB 1.264 31.016 29.762 -0.016 0.000 1.456 43 H HN 0.538 nan 8.280 nan 0.000 0.579 44 L N 2.135 123.423 121.223 0.109 0.000 2.556 44 L HA 0.215 4.549 4.340 -0.010 0.000 0.226 44 L C 1.025 178.029 176.870 0.225 0.000 1.089 44 L CA 0.405 55.313 54.840 0.114 0.000 0.864 44 L CB 0.218 42.233 42.059 -0.073 0.000 1.067 44 L HN 0.479 nan 8.230 nan 0.000 0.477 45 I N -3.415 117.224 120.570 0.115 0.000 3.436 45 I HA 0.462 4.626 4.170 -0.010 0.000 0.300 45 I C -0.775 175.294 176.117 -0.080 0.000 1.131 45 I CA -1.079 60.198 61.300 -0.039 0.000 1.001 45 I CB 1.570 39.449 38.000 -0.202 0.000 1.305 45 I HN -0.273 nan 8.210 nan 0.000 0.494 46 L N 1.332 122.450 121.223 -0.174 0.000 2.325 46 L HA 0.864 5.198 4.340 -0.010 0.000 0.279 46 L C 0.233 176.978 176.870 -0.208 0.000 1.054 46 L CA -0.308 54.337 54.840 -0.325 0.000 0.804 46 L CB 1.218 42.907 42.059 -0.617 0.000 1.200 46 L HN 1.000 nan 8.230 nan 0.000 0.436 47 G N 1.596 110.260 108.800 -0.226 0.000 2.368 47 G HA2 0.400 4.354 3.960 -0.010 0.000 0.293 47 G HA3 0.400 4.354 3.960 -0.010 0.000 0.293 47 G C -1.575 173.006 174.900 -0.532 0.000 1.467 47 G CA -0.694 44.233 45.100 -0.290 0.000 0.804 47 G HN 0.313 nan 8.290 nan 0.000 0.535 48 F N -0.782 119.030 119.950 -0.230 0.000 2.535 48 F HA 0.501 5.022 4.527 -0.010 0.000 0.367 48 F C 0.798 176.655 175.800 0.094 0.000 1.096 48 F CA -0.910 56.883 58.000 -0.344 0.000 1.088 48 F CB 1.686 40.261 39.000 -0.709 0.000 1.387 48 F HN 0.304 nan 8.300 nan 0.000 0.494 49 D N -0.257 120.298 120.400 0.259 0.000 2.440 49 D HA 0.148 4.782 4.640 -0.010 0.000 0.216 49 D C -0.761 175.535 176.300 -0.008 0.000 1.150 49 D CA 0.421 54.589 54.000 0.279 0.000 0.832 49 D CB 0.639 41.578 40.800 0.231 0.000 0.992 49 D HN 0.391 nan 8.370 nan 0.000 0.502 50 S N -0.968 114.526 115.700 -0.343 0.000 2.567 50 S HA 0.526 4.990 4.470 -0.010 0.000 0.270 50 S C 0.734 174.901 174.600 -0.720 0.000 1.152 50 S CA -0.565 57.073 58.200 -0.938 0.000 0.835 50 S CB 1.811 64.734 63.200 -0.461 0.000 1.115 50 S HN -0.063 nan 8.310 nan 0.000 0.459 51 A N 1.779 124.121 122.820 -0.797 0.000 1.908 51 A HA -0.146 4.168 4.320 -0.010 0.000 0.218 51 A C 1.977 179.547 177.584 -0.024 0.000 1.181 51 A CA 2.099 54.068 52.037 -0.114 0.000 0.627 51 A CB -1.039 17.941 19.000 -0.034 0.000 0.818 51 A HN 1.012 nan 8.150 nan 0.000 0.445 52 K N 0.139 120.451 120.400 -0.147 0.000 2.152 52 K HA -0.183 4.131 4.320 -0.010 0.000 0.206 52 K C 1.552 178.027 176.600 -0.208 0.000 1.048 52 K CA 1.785 57.986 56.287 -0.143 0.000 0.933 52 K CB -0.376 32.030 32.500 -0.158 0.000 0.721 52 K HN 0.572 nan 8.250 nan 0.000 0.447 53 E N 0.147 120.151 120.200 -0.326 0.000 2.085 53 E HA -0.205 4.139 4.350 -0.010 0.000 0.194 53 E C 1.902 178.103 176.600 -0.665 0.000 0.994 53 E CA 1.641 57.632 56.400 -0.683 0.000 0.801 53 E CB -0.313 28.762 29.700 -1.041 0.000 0.743 53 E HN 0.440 nan 8.360 nan 0.000 0.453 54 Y N 0.804 121.003 120.300 -0.168 0.000 2.145 54 Y HA -0.181 4.363 4.550 -0.010 0.000 0.286 54 Y C 2.275 178.144 175.900 -0.052 0.000 1.145 54 Y CA 1.004 59.139 58.100 0.058 0.000 1.148 54 Y CB -0.193 38.377 38.460 0.183 0.000 0.981 54 Y HN -0.008 nan 8.280 nan 0.000 0.507 55 L N -0.650 120.608 121.223 0.059 0.000 2.291 55 L HA -0.115 4.219 4.340 -0.010 0.000 0.214 55 L C 1.996 178.815 176.870 -0.086 0.000 1.120 55 L CA 1.066 55.897 54.840 -0.015 0.000 0.799 55 L CB -0.327 41.719 42.059 -0.021 0.000 0.925 55 L HN 0.304 nan 8.230 nan 0.000 0.446 56 E N 0.317 120.424 120.200 -0.156 0.000 2.057 56 E HA -0.093 4.251 4.350 -0.010 0.000 0.190 56 E C 2.008 178.464 176.600 -0.239 0.000 0.969 56 E CA 0.720 57.001 56.400 -0.199 0.000 0.812 56 E CB 0.257 29.814 29.700 -0.240 0.000 0.777 56 E HN 0.419 nan 8.360 nan 0.000 0.455 57 K N -0.275 119.906 120.400 -0.366 0.000 2.168 57 K HA 0.045 4.359 4.320 -0.010 0.000 0.201 57 K C 0.063 176.545 176.600 -0.196 0.000 1.049 57 K CA 0.616 56.685 56.287 -0.363 0.000 0.974 57 K CB 0.531 32.632 32.500 -0.664 0.000 0.792 57 K HN -0.092 nan 8.250 nan 0.000 0.463 58 D N -1.342 119.007 120.400 -0.084 0.000 2.400 58 D HA 0.180 4.814 4.640 -0.010 0.000 0.197 58 D C -1.052 175.338 176.300 0.150 0.000 1.295 58 D CA -0.246 53.772 54.000 0.030 0.000 0.878 58 D CB 1.320 42.161 40.800 0.069 0.000 1.659 58 D HN 0.033 nan 8.370 nan 0.000 0.546 59 A N 3.204 126.037 122.820 0.020 0.000 2.251 59 A HA 0.120 4.434 4.320 -0.010 0.000 0.209 59 A C 0.950 178.615 177.584 0.135 0.000 1.187 59 A CA 0.353 52.464 52.037 0.124 0.000 0.823 59 A CB -0.379 18.651 19.000 0.050 0.000 0.846 59 A HN 0.638 nan 8.150 nan 0.000 0.486 60 Y N 0.442 120.839 120.300 0.161 0.000 2.347 60 Y HA 0.048 4.591 4.550 -0.010 0.000 0.294 60 Y C -1.340 174.516 175.900 -0.074 0.000 1.117 60 Y CA -0.633 57.402 58.100 -0.109 0.000 1.184 60 Y CB -0.790 37.422 38.460 -0.413 0.000 1.047 60 Y HN 0.164 nan 8.280 nan 0.000 0.546 61 P HA -0.011 nan 4.420 nan 0.000 0.260 61 P C 0.752 178.239 177.300 0.310 0.000 1.185 61 P CA 1.886 65.227 63.100 0.403 0.000 0.763 61 P CB 0.332 32.205 31.700 0.288 0.000 0.776 62 G N 2.238 111.204 108.800 0.276 0.000 2.196 62 G HA2 -0.231 3.723 3.960 -0.010 0.000 0.268 62 G HA3 -0.231 3.723 3.960 -0.010 0.000 0.268 62 G C 0.488 175.442 174.900 0.090 0.000 0.975 62 G CA 0.215 45.394 45.100 0.132 0.000 0.648 62 G HN 0.860 nan 8.290 nan 0.000 0.538 63 A N -0.506 122.390 122.820 0.128 0.000 2.271 63 A HA 0.751 5.065 4.320 -0.010 0.000 0.288 63 A C 0.681 178.335 177.584 0.116 0.000 1.094 63 A CA 0.709 52.791 52.037 0.076 0.000 0.828 63 A CB 0.565 19.639 19.000 0.124 0.000 1.091 63 A HN 0.649 nan 8.150 nan 0.000 0.493 64 T N 1.380 115.962 114.554 0.046 0.000 2.761 64 T HA 0.448 4.792 4.350 -0.010 0.000 0.296 64 T C 0.036 174.827 174.700 0.152 0.000 0.934 64 T CA 0.080 62.241 62.100 0.101 0.000 1.091 64 T CB -0.115 68.734 68.868 -0.032 0.000 0.896 64 T HN 1.039 nan 8.240 nan 0.000 0.515 65 V N 1.559 121.524 119.914 0.086 0.000 2.555 65 V HA 1.073 5.187 4.120 -0.010 0.000 0.302 65 V C 0.245 176.304 176.094 -0.059 0.000 1.038 65 V CA -0.403 61.893 62.300 -0.007 0.000 0.887 65 V CB 1.221 32.886 31.823 -0.263 0.000 0.991 65 V HN 1.048 nan 8.190 nan 0.000 0.434 66 G N 3.765 112.555 108.800 -0.017 0.000 2.325 66 G HA2 0.482 4.436 3.960 -0.010 0.000 0.295 66 G HA3 0.482 4.436 3.960 -0.010 0.000 0.295 66 G C -2.880 171.951 174.900 -0.114 0.000 1.274 66 G CA 0.096 45.102 45.100 -0.157 0.000 0.857 66 G HN 0.459 nan 8.290 nan 0.000 0.499 67 P HA 0.085 nan 4.420 nan 0.000 0.225 67 P C 0.759 177.698 177.300 -0.600 0.000 1.148 67 P CA 1.671 64.411 63.100 -0.600 0.000 0.779 67 P CB -0.024 31.227 31.700 -0.750 0.000 0.780 68 T N -3.085 111.307 114.554 -0.269 0.000 2.864 68 T HA 0.725 5.069 4.350 -0.010 0.000 0.299 68 T C -0.243 174.442 174.700 -0.026 0.000 1.011 68 T CA -1.030 60.992 62.100 -0.131 0.000 0.975 68 T CB 1.320 70.220 68.868 0.052 0.000 0.962 68 T HN 0.076 nan 8.240 nan 0.000 0.448 69 A N 2.927 125.708 122.820 -0.066 0.000 2.454 69 A HA 0.796 5.110 4.320 -0.010 0.000 0.260 69 A C 1.209 178.851 177.584 0.097 0.000 1.106 69 A CA 0.539 52.608 52.037 0.054 0.000 0.780 69 A CB -0.809 18.152 19.000 -0.064 0.000 1.044 69 A HN 2.269 nan 8.150 nan 0.000 0.498 70 G N 2.155 111.066 108.800 0.185 0.000 2.409 70 G HA2 0.021 3.975 3.960 -0.010 0.000 0.421 70 G HA3 0.021 3.975 3.960 -0.010 0.000 0.421 70 G C -0.667 174.122 174.900 -0.185 0.000 1.259 70 G CA -0.661 44.389 45.100 -0.084 0.000 1.011 70 G HN 0.972 nan 8.290 nan 0.000 0.497 71 R N -0.539 119.864 120.500 -0.162 0.000 2.445 71 R HA 0.646 4.980 4.340 -0.010 0.000 0.308 71 R C -0.174 176.084 176.300 -0.071 0.000 0.961 71 R CA -0.709 55.311 56.100 -0.133 0.000 0.862 71 R CB 1.613 31.825 30.300 -0.147 0.000 1.144 71 R HN 0.437 nan 8.270 nan 0.000 0.447 72 I N 2.764 123.308 120.570 -0.044 0.000 2.312 72 I HA 0.188 4.352 4.170 -0.010 0.000 0.290 72 I C 0.437 176.536 176.117 -0.030 0.000 1.008 72 I CA -0.749 60.534 61.300 -0.027 0.000 1.226 72 I CB 1.311 39.305 38.000 -0.010 0.000 1.371 72 I HN 0.406 nan 8.210 nan 0.000 0.468 73 K N 6.389 126.771 120.400 -0.030 0.000 2.491 73 K HA -0.112 4.202 4.320 -0.010 0.000 0.279 73 K C 0.148 176.736 176.600 -0.021 0.000 1.026 73 K CA 0.607 56.878 56.287 -0.027 0.000 1.070 73 K CB 0.257 32.742 32.500 -0.025 0.000 0.887 73 K HN 0.614 nan 8.250 nan 0.000 0.481 74 D N 2.854 123.243 120.400 -0.019 0.000 3.018 74 D HA -0.210 4.424 4.640 -0.010 0.000 0.224 74 D C 0.652 176.943 176.300 -0.016 0.000 1.185 74 D CA 1.528 55.519 54.000 -0.015 0.000 0.858 74 D CB -1.273 39.519 40.800 -0.013 0.000 1.112 74 D HN 1.030 nan 8.370 nan 0.000 0.415 75 G N -0.349 108.439 108.800 -0.020 0.000 2.187 75 G HA2 -0.324 3.630 3.960 -0.010 0.000 0.261 75 G HA3 -0.324 3.630 3.960 -0.010 0.000 0.261 75 G C 0.199 175.079 174.900 -0.033 0.000 1.000 75 G CA 0.634 45.716 45.100 -0.029 0.000 0.718 75 G HN 0.517 nan 8.290 nan 0.000 0.519 76 L N 0.885 122.097 121.223 -0.018 0.000 2.264 76 L HA 0.674 5.008 4.340 -0.010 0.000 0.289 76 L C 0.285 177.156 176.870 0.001 0.000 1.044 76 L CA -0.772 54.066 54.840 -0.004 0.000 0.807 76 L CB 1.519 43.580 42.059 0.003 0.000 1.192 76 L HN 0.221 nan 8.230 nan 0.000 0.425 77 V N 2.074 121.998 119.914 0.017 0.000 2.876 77 V HA 0.557 4.671 4.120 -0.010 0.000 0.312 77 V C -0.687 175.447 176.094 0.067 0.000 1.085 77 V CA -1.103 61.207 62.300 0.017 0.000 0.945 77 V CB 1.707 33.518 31.823 -0.019 0.000 1.017 77 V HN 0.661 nan 8.190 nan 0.000 0.428 78 K N 2.872 123.308 120.400 0.059 0.000 2.307 78 K HA 0.739 5.053 4.320 -0.010 0.000 0.263 78 K C -1.382 175.266 176.600 0.080 0.000 0.973 78 K CA -0.578 55.771 56.287 0.102 0.000 0.846 78 K CB 1.185 33.727 32.500 0.069 0.000 1.100 78 K HN 0.782 nan 8.250 nan 0.000 0.438 79 I N 3.063 123.715 120.570 0.135 0.000 2.406 79 I HA 0.141 4.305 4.170 -0.010 0.000 0.290 79 I C 0.391 176.576 176.117 0.113 0.000 0.999 79 I CA -0.821 60.495 61.300 0.027 0.000 1.124 79 I CB 1.915 39.755 38.000 -0.266 0.000 1.289 79 I HN 0.715 nan 8.210 nan 0.000 0.441 80 S N 4.260 119.996 115.700 0.060 0.000 3.419 80 S HA -0.245 4.219 4.470 -0.010 0.000 0.350 80 S C 1.116 175.763 174.600 0.078 0.000 1.128 80 S CA 1.246 59.485 58.200 0.064 0.000 0.999 80 S CB -0.889 62.346 63.200 0.059 0.000 0.923 80 S HN 1.321 nan 8.310 nan 0.000 0.522 81 G N -0.511 108.339 108.800 0.082 0.000 2.436 81 G HA2 -0.206 3.748 3.960 -0.010 0.000 0.204 81 G HA3 -0.206 3.748 3.960 -0.010 0.000 0.204 81 G C -0.148 174.796 174.900 0.073 0.000 1.026 81 G CA -0.017 45.123 45.100 0.066 0.000 0.658 81 G HN 0.650 nan 8.290 nan 0.000 0.499 82 K N 1.124 121.594 120.400 0.116 0.000 2.090 82 K HA 0.593 4.907 4.320 -0.010 0.000 0.250 82 K C -1.290 175.394 176.600 0.140 0.000 1.004 82 K CA -0.582 55.752 56.287 0.078 0.000 0.919 82 K CB 0.996 33.502 32.500 0.010 0.000 1.045 82 K HN 0.095 nan 8.250 nan 0.000 0.471 83 D N 0.370 120.789 120.400 0.031 0.000 2.163 83 D HA 0.322 4.956 4.640 -0.010 0.000 0.248 83 D C -1.062 175.248 176.300 0.017 0.000 1.035 83 D CA -0.146 53.904 54.000 0.083 0.000 0.872 83 D CB 0.713 41.523 40.800 0.016 0.000 1.183 83 D HN 0.242 nan 8.370 nan 0.000 0.445 84 Y N 0.440 120.718 120.300 -0.036 0.000 2.462 84 Y HA 0.496 5.046 4.550 -0.000 0.000 0.346 84 Y C 0.065 175.920 175.900 -0.075 0.000 0.976 84 Y CA -0.876 57.192 58.100 -0.054 0.000 1.044 84 Y CB 1.396 39.815 38.460 -0.068 0.000 1.230 84 Y HN 0.166 nan 8.280 nan 0.000 0.455 85 I N 4.529 125.140 120.570 0.068 0.000 2.339 85 I HA 0.332 4.496 4.170 -0.010 0.000 0.290 85 I C -0.529 175.568 176.117 -0.034 0.000 0.994 85 I CA -0.371 60.931 61.300 0.003 0.000 1.191 85 I CB 0.839 38.831 38.000 -0.013 0.000 1.343 85 I HN 0.395 nan 8.210 nan 0.000 0.458 86 L N 5.350 126.514 121.223 -0.099 0.000 2.431 86 L HA 0.343 4.677 4.340 -0.010 0.000 0.260 86 L C 0.890 177.716 176.870 -0.073 0.000 1.098 86 L CA -0.790 53.939 54.840 -0.186 0.000 0.800 86 L CB 0.499 42.327 42.059 -0.385 0.000 1.210 86 L HN 0.602 nan 8.230 nan 0.000 0.465 87 N N 1.300 119.980 118.700 -0.033 0.000 2.359 87 N HA -0.082 4.652 4.740 -0.010 0.000 0.261 87 N C -0.917 174.614 175.510 0.035 0.000 1.267 87 N CA 0.187 53.257 53.050 0.033 0.000 0.864 87 N CB 0.481 39.025 38.487 0.095 0.000 1.063 87 N HN 0.504 nan 8.380 nan 0.000 0.474 88 Q N 3.040 122.857 119.800 0.028 0.000 2.390 88 Q HA 0.113 4.447 4.340 -0.010 0.000 0.249 88 Q C 0.060 176.084 176.000 0.040 0.000 0.996 88 Q CA -0.466 55.352 55.803 0.025 0.000 0.899 88 Q CB 0.968 29.713 28.738 0.012 0.000 1.216 88 Q HN 0.570 nan 8.270 nan 0.000 0.465 89 N N 1.997 120.728 118.700 0.052 0.000 2.432 89 N HA -0.062 4.671 4.740 -0.010 0.000 0.174 89 N C -0.504 175.040 175.510 0.056 0.000 1.037 89 N CA 0.552 53.646 53.050 0.073 0.000 0.892 89 N CB 0.715 39.264 38.487 0.102 0.000 1.049 89 N HN 0.528 nan 8.380 nan 0.000 0.442 90 E N -0.049 120.170 120.200 0.031 0.000 2.675 90 E HA 0.416 4.760 4.350 -0.010 0.000 0.236 90 E C 0.191 176.795 176.600 0.006 0.000 1.059 90 E CA -0.187 56.224 56.400 0.018 0.000 0.775 90 E CB -0.062 29.636 29.700 -0.004 0.000 1.356 90 E HN 0.337 nan 8.360 nan 0.000 0.403 91 G N 4.924 113.731 108.800 0.012 0.000 2.547 91 G HA2 -0.283 3.671 3.960 -0.010 0.000 0.271 91 G HA3 -0.283 3.671 3.960 -0.010 0.000 0.271 91 G C -1.650 173.253 174.900 0.004 0.000 1.209 91 G CA -0.017 45.087 45.100 0.006 0.000 0.959 91 G HN 0.549 nan 8.290 nan 0.000 0.563 92 P HA 0.172 nan 4.420 nan 0.000 0.249 92 P C 0.550 177.846 177.300 -0.007 0.000 1.241 92 P CA 0.753 63.851 63.100 -0.004 0.000 0.781 92 P CB 0.247 31.943 31.700 -0.007 0.000 1.088 93 Q N -0.288 119.506 119.800 -0.009 0.000 2.199 93 Q HA 0.456 4.790 4.340 -0.010 0.000 0.232 93 Q C -0.091 175.907 176.000 -0.005 0.000 0.969 93 Q CA 0.275 56.069 55.803 -0.016 0.000 0.925 93 Q CB 0.547 29.265 28.738 -0.034 0.000 1.198 93 Q HN -0.198 nan 8.270 nan 0.000 0.494 94 T N 1.801 116.349 114.554 -0.009 0.000 3.064 94 T HA 0.408 4.752 4.350 -0.010 0.000 0.367 94 T C -1.306 173.393 174.700 -0.002 0.000 1.202 94 T CA -0.471 61.638 62.100 0.016 0.000 1.133 94 T CB 0.092 68.969 68.868 0.016 0.000 1.074 94 T HN 0.267 nan 8.240 nan 0.000 0.519 95 L N 4.902 126.119 121.223 -0.009 0.000 2.272 95 L HA 0.476 4.810 4.340 -0.010 0.000 0.289 95 L C 0.241 177.108 176.870 -0.005 0.000 1.032 95 L CA 0.215 54.983 54.840 -0.120 0.000 0.810 95 L CB -0.199 41.764 42.059 -0.161 0.000 1.205 95 L HN 0.665 nan 8.230 nan 0.000 0.422 96 H N 4.127 123.178 119.070 -0.031 0.000 2.791 96 H HA -0.164 4.386 4.556 -0.010 0.000 0.302 96 H C 1.234 176.607 175.328 0.076 0.000 1.198 96 H CA 0.942 56.965 56.048 -0.041 0.000 1.145 96 H CB -1.456 28.171 29.762 -0.224 0.000 1.385 96 H HN 1.069 nan 8.280 nan 0.000 0.409 97 G N -2.229 106.713 108.800 0.238 0.000 2.175 97 G HA2 0.122 4.076 3.960 -0.010 0.000 0.244 97 G HA3 0.122 4.076 3.960 -0.010 0.000 0.244 97 G C 1.093 176.198 174.900 0.342 0.000 0.982 97 G CA 0.925 46.188 45.100 0.271 0.000 0.641 97 G HN 1.768 nan 8.290 nan 0.000 0.527 98 G N -0.383 108.583 108.800 0.277 0.000 2.660 98 G HA2 0.326 4.280 3.960 -0.010 0.000 0.247 98 G HA3 0.326 4.280 3.960 -0.010 0.000 0.247 98 G C -0.107 174.942 174.900 0.248 0.000 1.328 98 G CA 0.619 45.857 45.100 0.231 0.000 0.884 98 G HN 1.937 nan 8.290 nan 0.000 0.531 99 E N 0.696 121.010 120.200 0.190 0.000 2.383 99 E HA 0.406 4.750 4.350 -0.010 0.000 0.264 99 E C 0.155 176.853 176.600 0.163 0.000 1.050 99 E CA 0.397 56.902 56.400 0.175 0.000 0.896 99 E CB 0.410 30.177 29.700 0.112 0.000 0.982 99 E HN 0.650 nan 8.360 nan 0.000 0.424 100 E N 0.455 120.735 120.200 0.134 0.000 2.238 100 E HA -0.224 4.120 4.350 -0.010 0.000 0.219 100 E C -0.338 176.292 176.600 0.050 0.000 1.275 100 E CA 0.851 57.271 56.400 0.034 0.000 0.714 100 E CB -1.599 28.111 29.700 0.017 0.000 1.154 100 E HN 0.546 nan 8.360 nan 0.000 0.363 101 S N -0.288 115.509 115.700 0.162 0.000 2.546 101 S HA 0.365 4.829 4.470 -0.010 0.000 0.265 101 S C 1.907 176.603 174.600 0.160 0.000 1.190 101 S CA 0.049 58.383 58.200 0.223 0.000 1.014 101 S CB 0.516 63.952 63.200 0.392 0.000 1.087 101 S HN 0.451 nan 8.310 nan 0.000 0.525 102 I N 0.945 121.688 120.570 0.288 0.000 2.423 102 I HA -0.154 4.009 4.170 -0.010 0.000 0.254 102 I C 1.983 178.373 176.117 0.455 0.000 1.151 102 I CA 1.912 63.419 61.300 0.345 0.000 1.421 102 I CB -0.819 37.431 38.000 0.418 0.000 1.079 102 I HN 0.722 nan 8.210 nan 0.000 0.431 103 H N 1.235 120.457 119.070 0.253 0.000 2.547 103 H HA 0.012 4.561 4.556 -0.010 0.000 0.272 103 H C 1.879 177.285 175.328 0.130 0.000 0.989 103 H CA 1.329 57.487 56.048 0.183 0.000 1.214 103 H CB -1.063 28.795 29.762 0.159 0.000 1.389 103 H HN 0.555 nan 8.280 nan 0.000 0.577 104 T N -2.408 111.879 114.554 -0.445 0.000 3.107 104 T HA 0.213 4.557 4.350 -0.010 0.000 0.249 104 T C 0.541 175.208 174.700 -0.056 0.000 1.096 104 T CA -0.411 61.501 62.100 -0.313 0.000 1.012 104 T CB 0.253 68.888 68.868 -0.388 0.000 0.977 104 T HN -0.017 nan 8.240 nan 0.000 0.527 105 K N 0.908 121.353 120.400 0.076 0.000 2.118 105 K HA 0.623 4.937 4.320 -0.010 0.000 0.254 105 K C -0.752 176.017 176.600 0.281 0.000 0.961 105 K CA -0.727 55.637 56.287 0.128 0.000 0.876 105 K CB 1.459 33.990 32.500 0.052 0.000 1.077 105 K HN 0.167 nan 8.250 nan 0.000 0.440 106 L N 3.539 124.889 121.223 0.211 0.000 2.283 106 L HA 0.293 4.627 4.340 -0.010 0.000 0.287 106 L C -0.591 176.492 176.870 0.355 0.000 1.073 106 L CA -0.568 54.449 54.840 0.293 0.000 0.822 106 L CB 0.246 42.421 42.059 0.192 0.000 1.186 106 L HN 0.428 nan 8.230 nan 0.000 0.436 107 W N 2.220 123.629 121.300 0.181 0.000 2.215 107 W HA 0.347 5.002 4.660 -0.010 0.000 0.342 107 W C 0.926 177.614 176.519 0.282 0.000 1.237 107 W CA -0.743 56.743 57.345 0.234 0.000 1.283 107 W CB 0.553 30.216 29.460 0.339 0.000 1.131 107 W HN 0.414 nan 8.180 nan 0.000 0.606 108 T N -0.339 114.458 114.554 0.404 0.000 2.816 108 T HA 0.663 5.007 4.350 -0.010 0.000 0.282 108 T C -0.977 173.914 174.700 0.317 0.000 0.993 108 T CA -0.339 61.907 62.100 0.244 0.000 0.994 108 T CB 1.068 69.982 68.868 0.078 0.000 1.025 108 T HN 0.441 nan 8.240 nan 0.000 0.529 109 Y N -2.476 117.840 120.300 0.026 0.000 2.624 109 Y HA 0.752 5.296 4.550 -0.010 0.000 0.334 109 Y C -1.356 174.455 175.900 -0.147 0.000 1.155 109 Y CA -1.297 56.702 58.100 -0.170 0.000 1.046 109 Y CB 1.275 39.405 38.460 -0.551 0.000 1.316 109 Y HN 0.738 nan 8.280 nan 0.000 0.457 110 E N 1.892 122.111 120.200 0.031 0.000 2.246 110 E HA 0.581 4.925 4.350 -0.010 0.000 0.266 110 E C -1.574 175.044 176.600 0.030 0.000 0.880 110 E CA -1.195 55.206 56.400 0.002 0.000 0.762 110 E CB 3.117 32.801 29.700 -0.026 0.000 1.180 110 E HN 0.550 nan 8.360 nan 0.000 0.416 111 V N 2.280 122.230 119.914 0.059 0.000 2.439 111 V HA 0.358 4.472 4.120 -0.010 0.000 0.282 111 V C 0.092 176.191 176.094 0.008 0.000 1.039 111 V CA -0.569 61.746 62.300 0.025 0.000 0.913 111 V CB 1.305 33.162 31.823 0.057 0.000 0.983 111 V HN 0.781 nan 8.190 nan 0.000 0.460 112 T N 0.256 114.808 114.554 -0.004 0.000 2.791 112 T HA 0.415 4.758 4.350 -0.010 0.000 0.288 112 T C -0.770 173.935 174.700 0.009 0.000 0.999 112 T CA -0.670 61.431 62.100 0.002 0.000 0.952 112 T CB 1.380 70.246 68.868 -0.003 0.000 0.938 112 T HN 0.611 nan 8.240 nan 0.000 0.444 113 D N 3.217 123.625 120.400 0.013 0.000 2.359 113 D HA 0.250 4.884 4.640 -0.010 0.000 0.230 113 D C 0.415 176.722 176.300 0.013 0.000 1.118 113 D CA -0.885 53.126 54.000 0.018 0.000 0.844 113 D CB 0.709 41.523 40.800 0.023 0.000 1.059 113 D HN 0.572 nan 8.370 nan 0.000 0.493 114 L N 3.341 124.572 121.223 0.012 0.000 2.818 114 L HA 0.315 4.649 4.340 -0.010 0.000 0.243 114 L C 1.711 178.584 176.870 0.005 0.000 1.185 114 L CA 0.073 54.916 54.840 0.005 0.000 0.988 114 L CB -0.142 41.917 42.059 0.000 0.000 1.292 114 L HN 0.744 nan 8.230 nan 0.000 0.519 115 G N 1.156 109.962 108.800 0.011 0.000 5.356 115 G HA2 -0.439 3.515 3.960 -0.010 0.000 0.309 115 G HA3 -0.439 3.515 3.960 -0.010 0.000 0.309 115 G C 1.013 175.918 174.900 0.009 0.000 1.451 115 G CA 0.421 45.527 45.100 0.011 0.000 0.978 115 G HN 0.342 nan 8.290 nan 0.000 0.771 116 A N 1.094 123.913 122.820 -0.002 0.000 2.209 116 A HA 0.484 4.798 4.320 -0.010 0.000 0.212 116 A C 0.930 178.502 177.584 -0.021 0.000 1.158 116 A CA 2.174 54.202 52.037 -0.015 0.000 0.742 116 A CB -0.131 18.856 19.000 -0.021 0.000 0.790 116 A HN 0.775 nan 8.150 nan 0.000 0.472 117 E N -0.540 119.659 120.200 -0.001 0.000 2.290 117 E HA 0.508 4.852 4.350 -0.010 0.000 0.274 117 E C -2.069 174.552 176.600 0.035 0.000 0.889 117 E CA -0.446 55.961 56.400 0.012 0.000 0.760 117 E CB 2.266 31.967 29.700 0.002 0.000 1.206 117 E HN -0.060 nan 8.360 nan 0.000 0.419 118 V N 4.452 124.408 119.914 0.069 0.000 2.376 118 V HA 0.273 4.387 4.120 -0.010 0.000 0.287 118 V C -0.574 175.554 176.094 0.057 0.000 1.015 118 V CA -0.691 61.649 62.300 0.065 0.000 0.834 118 V CB 1.510 33.383 31.823 0.083 0.000 1.001 118 V HN 0.655 nan 8.190 nan 0.000 0.428 119 Q N 3.208 123.020 119.800 0.019 0.000 2.241 119 Q HA 0.659 4.993 4.340 -0.010 0.000 0.254 119 Q C -0.949 175.012 176.000 -0.064 0.000 0.917 119 Q CA -0.604 55.193 55.803 -0.009 0.000 0.919 119 Q CB 2.605 31.338 28.738 -0.009 0.000 1.237 119 Q HN 0.593 nan 8.270 nan 0.000 0.434 120 V N 2.752 122.590 119.914 -0.127 0.000 2.305 120 V HA 0.248 4.362 4.120 -0.010 0.000 0.275 120 V C -0.374 175.521 176.094 -0.331 0.000 1.020 120 V CA -0.778 61.355 62.300 -0.278 0.000 0.811 120 V CB 0.963 32.542 31.823 -0.408 0.000 1.031 120 V HN 0.615 nan 8.190 nan 0.000 0.439 121 K N 4.442 124.701 120.400 -0.236 0.000 2.284 121 K HA 0.490 4.804 4.320 -0.010 0.000 0.287 121 K C -1.116 175.401 176.600 -0.139 0.000 1.081 121 K CA -0.318 55.908 56.287 -0.102 0.000 0.910 121 K CB 0.365 32.860 32.500 -0.007 0.000 1.088 121 K HN 0.456 nan 8.250 nan 0.000 0.478 122 F N 1.853 121.891 119.950 0.147 0.000 2.408 122 F HA 0.280 4.801 4.527 -0.010 0.000 0.344 122 F C 0.470 176.585 175.800 0.526 0.000 1.112 122 F CA -0.327 57.855 58.000 0.303 0.000 1.096 122 F CB 1.895 40.936 39.000 0.068 0.000 1.129 122 F HN 0.332 nan 8.300 nan 0.000 0.486 123 S N 3.534 119.663 115.700 0.714 0.000 2.536 123 S HA 0.855 5.319 4.470 -0.010 0.000 0.298 123 S C -1.532 173.127 174.600 0.098 0.000 1.083 123 S CA -0.612 57.844 58.200 0.426 0.000 0.995 123 S CB 2.048 65.367 63.200 0.197 0.000 1.058 123 S HN 0.498 nan 8.310 nan 0.000 0.488 124 L N 2.172 123.244 121.223 -0.252 0.000 2.643 124 L HA 0.551 4.885 4.340 -0.010 0.000 0.256 124 L C -1.871 174.791 176.870 -0.346 0.000 0.931 124 L CA -0.391 54.104 54.840 -0.575 0.000 0.895 124 L CB 1.623 42.747 42.059 -1.559 0.000 1.430 124 L HN 0.464 nan 8.230 nan 0.000 0.419 125 V N 2.584 122.347 119.914 -0.252 0.000 2.370 125 V HA 0.550 4.664 4.120 -0.010 0.000 0.279 125 V C 0.269 176.276 176.094 -0.145 0.000 1.029 125 V CA -0.475 61.732 62.300 -0.155 0.000 0.870 125 V CB 1.350 33.114 31.823 -0.099 0.000 0.984 125 V HN 0.785 nan 8.190 nan 0.000 0.451 126 S N 4.486 120.119 115.700 -0.111 0.000 2.439 126 S HA 0.352 4.816 4.470 -0.010 0.000 0.282 126 S C 0.147 174.726 174.600 -0.035 0.000 1.170 126 S CA -0.623 57.536 58.200 -0.068 0.000 1.054 126 S CB -0.202 62.972 63.200 -0.044 0.000 0.956 126 S HN 0.830 nan 8.310 nan 0.000 0.490 127 N N 3.435 122.124 118.700 -0.017 0.000 2.508 127 N HA 0.123 4.857 4.740 -0.010 0.000 0.264 127 N C -0.482 175.044 175.510 0.027 0.000 1.216 127 N CA -0.279 52.771 53.050 -0.001 0.000 0.943 127 N CB 0.401 38.890 38.487 0.003 0.000 1.113 127 N HN 0.638 nan 8.380 nan 0.000 0.447 128 D N 0.329 120.745 120.400 0.026 0.000 2.533 128 D HA 0.176 4.810 4.640 -0.010 0.000 0.236 128 D C 1.200 177.540 176.300 0.066 0.000 1.137 128 D CA 1.610 55.638 54.000 0.046 0.000 0.867 128 D CB 0.116 40.938 40.800 0.037 0.000 1.170 128 D HN 0.696 nan 8.370 nan 0.000 0.474 129 G N 2.512 111.370 108.800 0.095 0.000 2.195 129 G HA2 -0.265 3.688 3.960 -0.010 0.000 0.246 129 G HA3 -0.265 3.688 3.960 -0.010 0.000 0.246 129 G C 0.592 175.563 174.900 0.118 0.000 0.984 129 G CA 0.323 45.484 45.100 0.102 0.000 0.633 129 G HN 0.720 nan 8.290 nan 0.000 0.525 130 T N 1.896 116.529 114.554 0.132 0.000 2.758 130 T HA 0.337 4.681 4.350 -0.010 0.000 0.281 130 T C 1.027 175.878 174.700 0.252 0.000 0.963 130 T CA 1.066 63.255 62.100 0.149 0.000 1.201 130 T CB 0.106 69.036 68.868 0.103 0.000 0.906 130 T HN 0.601 nan 8.240 nan 0.000 0.528 131 N N 2.161 120.974 118.700 0.188 0.000 2.741 131 N HA -0.212 4.522 4.740 -0.010 0.000 0.251 131 N C 1.031 176.599 175.510 0.097 0.000 1.112 131 N CA 1.792 54.961 53.050 0.197 0.000 0.750 131 N CB -1.349 37.336 38.487 0.329 0.000 1.119 131 N HN 1.155 nan 8.380 nan 0.000 0.561 132 G N -2.515 106.332 108.800 0.077 0.000 2.141 132 G HA2 -0.347 3.607 3.960 -0.010 0.000 0.242 132 G HA3 -0.347 3.607 3.960 -0.010 0.000 0.242 132 G C -0.258 174.612 174.900 -0.050 0.000 0.982 132 G CA 0.212 45.312 45.100 -0.000 0.000 0.662 132 G HN 0.445 nan 8.290 nan 0.000 0.527 133 Y N 1.718 122.050 120.300 0.055 0.000 2.383 133 Y HA 0.453 4.998 4.550 -0.008 0.000 0.344 133 Y C -1.437 174.463 175.900 0.001 0.000 0.986 133 Y CA -2.119 55.990 58.100 0.015 0.000 1.175 133 Y CB 1.100 39.577 38.460 0.027 0.000 1.152 133 Y HN 0.027 nan 8.280 nan 0.000 0.511 134 P HA 0.180 nan 4.420 nan 0.000 0.267 134 P C 0.258 177.594 177.300 0.060 0.000 1.201 134 P CA 0.319 63.445 63.100 0.043 0.000 0.775 134 P CB 1.197 32.846 31.700 -0.086 0.000 0.854 135 G N 0.485 109.313 108.800 0.047 0.000 2.588 135 G HA2 0.214 4.168 3.960 -0.010 0.000 0.281 135 G HA3 0.214 4.168 3.960 -0.010 0.000 0.281 135 G C -1.242 173.664 174.900 0.010 0.000 1.223 135 G CA -0.640 44.475 45.100 0.024 0.000 0.871 135 G HN 0.435 nan 8.290 nan 0.000 0.492 136 K N 0.551 120.949 120.400 -0.003 0.000 2.451 136 K HA 0.281 4.595 4.320 -0.010 0.000 0.280 136 K C -0.343 176.229 176.600 -0.046 0.000 1.020 136 K CA 0.248 56.523 56.287 -0.019 0.000 1.008 136 K CB 0.139 32.625 32.500 -0.023 0.000 0.917 136 K HN 0.273 nan 8.250 nan 0.000 0.478 137 I N 4.123 124.656 120.570 -0.063 0.000 2.330 137 I HA 0.152 4.316 4.170 -0.010 0.000 0.289 137 I C 0.052 176.093 176.117 -0.127 0.000 1.001 137 I CA -0.418 60.808 61.300 -0.123 0.000 1.193 137 I CB 1.347 39.258 38.000 -0.149 0.000 1.345 137 I HN 0.412 nan 8.210 nan 0.000 0.461 138 E N 8.180 128.300 120.200 -0.134 0.000 2.081 138 E HA 0.493 4.837 4.350 -0.010 0.000 0.281 138 E C -0.860 175.680 176.600 -0.100 0.000 0.986 138 E CA -0.390 55.951 56.400 -0.099 0.000 0.796 138 E CB 1.429 31.091 29.700 -0.065 0.000 1.085 138 E HN 0.522 nan 8.360 nan 0.000 0.398 139 M N 0.924 120.494 119.600 -0.049 0.000 2.602 139 M HA 0.521 4.995 4.480 -0.010 0.000 0.312 139 M C -0.505 175.936 176.300 0.235 0.000 1.181 139 M CA -0.846 54.503 55.300 0.081 0.000 0.910 139 M CB 2.286 35.004 32.600 0.197 0.000 1.723 139 M HN 0.114 nan 8.290 nan 0.000 0.459 140 S N 0.954 116.853 115.700 0.332 0.000 2.572 140 S HA 0.689 5.153 4.470 -0.010 0.000 0.274 140 S C -1.200 173.584 174.600 0.307 0.000 1.150 140 S CA -0.812 57.611 58.200 0.372 0.000 0.944 140 S CB 2.308 65.643 63.200 0.224 0.000 1.071 140 S HN 0.487 nan 8.310 nan 0.000 0.479 141 V N 2.811 122.878 119.914 0.255 0.000 2.483 141 V HA 0.539 4.653 4.120 -0.010 0.000 0.297 141 V C -0.483 175.579 176.094 -0.054 0.000 1.027 141 V CA -0.403 61.852 62.300 -0.074 0.000 0.855 141 V CB 2.030 33.685 31.823 -0.279 0.000 0.995 141 V HN 0.972 nan 8.190 nan 0.000 0.424 142 T N 4.565 119.013 114.554 -0.178 0.000 2.771 142 T HA 0.514 4.858 4.350 -0.010 0.000 0.281 142 T C -0.620 173.910 174.700 -0.282 0.000 0.982 142 T CA -0.414 61.624 62.100 -0.105 0.000 0.978 142 T CB 0.501 69.376 68.868 0.010 0.000 0.930 142 T HN 0.554 nan 8.240 nan 0.000 0.447 143 H N 2.111 121.118 119.070 -0.106 0.000 2.539 143 H HA 0.560 5.110 4.556 -0.010 0.000 0.332 143 H C -0.096 175.141 175.328 -0.152 0.000 1.031 143 H CA -0.410 55.521 56.048 -0.196 0.000 1.206 143 H CB 1.586 30.863 29.762 -0.807 0.000 1.446 143 H HN 0.743 nan 8.280 nan 0.000 0.496 144 S N 2.762 118.590 115.700 0.214 0.000 2.634 144 S HA 0.670 5.133 4.470 -0.010 0.000 0.296 144 S C -1.072 173.805 174.600 0.461 0.000 1.104 144 S CA -0.861 57.473 58.200 0.224 0.000 0.920 144 S CB 2.487 65.764 63.200 0.129 0.000 1.111 144 S HN 0.331 nan 8.310 nan 0.000 0.493 145 F N 1.186 121.226 119.950 0.151 0.000 2.607 145 F HA 0.489 5.010 4.527 -0.010 0.000 0.322 145 F C -1.059 174.809 175.800 0.115 0.000 1.176 145 F CA -0.985 57.110 58.000 0.158 0.000 0.977 145 F CB 1.570 40.648 39.000 0.129 0.000 1.242 145 F HN 0.644 nan 8.300 nan 0.000 0.465 146 D N 2.771 122.931 120.400 -0.400 0.000 2.387 146 D HA 0.167 4.801 4.640 -0.010 0.000 0.251 146 D C 0.545 176.564 176.300 -0.469 0.000 1.141 146 D CA 0.018 53.810 54.000 -0.346 0.000 0.987 146 D CB 1.153 41.808 40.800 -0.242 0.000 1.116 146 D HN 0.492 nan 8.370 nan 0.000 0.491 147 D N -0.640 119.627 120.400 -0.222 0.000 2.317 147 D HA -0.085 4.548 4.640 -0.010 0.000 0.211 147 D C 0.447 176.668 176.300 -0.131 0.000 0.966 147 D CA 0.681 54.591 54.000 -0.150 0.000 0.876 147 D CB 0.149 40.908 40.800 -0.069 0.000 0.927 147 D HN 0.422 nan 8.370 nan 0.000 0.519 148 D N -0.429 119.892 120.400 -0.132 0.000 2.722 148 D HA -0.012 4.622 4.640 -0.010 0.000 0.239 148 D C -0.327 175.933 176.300 -0.067 0.000 1.249 148 D CA -0.353 53.609 54.000 -0.064 0.000 0.830 148 D CB -0.259 40.533 40.800 -0.014 0.000 1.025 148 D HN -0.167 nan 8.370 nan 0.000 0.486 149 N N 0.942 119.529 118.700 -0.188 0.000 2.735 149 N HA -0.177 4.557 4.740 -0.010 0.000 0.248 149 N C -0.755 174.860 175.510 0.175 0.000 1.083 149 N CA 0.632 53.643 53.050 -0.066 0.000 0.703 149 N CB -1.294 37.312 38.487 0.198 0.000 1.005 149 N HN 0.563 nan 8.380 nan 0.000 0.550 150 K N 0.197 120.604 120.400 0.013 0.000 2.281 150 K HA 0.200 4.514 4.320 -0.010 0.000 0.272 150 K C -0.226 176.674 176.600 0.499 0.000 1.048 150 K CA -0.632 55.804 56.287 0.248 0.000 0.898 150 K CB 0.762 33.317 32.500 0.092 0.000 1.128 150 K HN 0.178 nan 8.250 nan 0.000 0.460 151 W N 5.892 127.459 121.300 0.445 0.000 2.335 151 W HA 0.301 4.955 4.660 -0.010 0.000 0.307 151 W C -0.882 175.818 176.519 0.302 0.000 1.117 151 W CA -0.927 56.631 57.345 0.354 0.000 1.228 151 W CB 0.589 30.023 29.460 -0.043 0.000 1.240 151 W HN 0.330 nan 8.180 nan 0.000 0.468 152 K N 7.416 127.932 120.400 0.194 0.000 2.371 152 K HA 0.546 4.860 4.320 -0.010 0.000 0.251 152 K C -1.258 175.268 176.600 -0.123 0.000 0.934 152 K CA -0.702 55.554 56.287 -0.052 0.000 0.798 152 K CB 1.325 33.840 32.500 0.026 0.000 1.204 152 K HN 0.572 nan 8.250 nan 0.000 0.427 153 I N 3.294 123.717 120.570 -0.246 0.000 2.382 153 I HA 0.242 4.406 4.170 -0.010 0.000 0.285 153 I C -0.843 175.129 176.117 -0.241 0.000 1.007 153 I CA -0.958 60.097 61.300 -0.408 0.000 1.142 153 I CB 1.149 38.849 38.000 -0.500 0.000 1.289 153 I HN 0.609 nan 8.210 nan 0.000 0.453 154 H N 6.333 125.199 119.070 -0.339 0.000 2.511 154 H HA 0.535 5.085 4.556 -0.010 0.000 0.328 154 H C -1.628 173.617 175.328 -0.140 0.000 1.044 154 H CA -0.316 55.648 56.048 -0.139 0.000 1.212 154 H CB 0.897 30.618 29.762 -0.069 0.000 1.428 154 H HN 0.343 nan 8.280 nan 0.000 0.483 155 Y N 2.277 122.320 120.300 -0.427 0.000 2.457 155 Y HA 0.479 5.023 4.550 -0.010 0.000 0.333 155 Y C 0.140 175.891 175.900 -0.249 0.000 1.119 155 Y CA -0.759 57.248 58.100 -0.155 0.000 1.143 155 Y CB 1.689 40.246 38.460 0.163 0.000 1.230 155 Y HN 0.607 nan 8.280 nan 0.000 0.469 156 E N 0.668 120.979 120.200 0.185 0.000 2.343 156 E HA 0.824 5.168 4.350 -0.010 0.000 0.278 156 E C -1.605 175.080 176.600 0.142 0.000 0.910 156 E CA -0.986 55.495 56.400 0.135 0.000 0.757 156 E CB 2.569 32.309 29.700 0.066 0.000 1.218 156 E HN 0.698 nan 8.360 nan 0.000 0.435 157 A N 2.346 125.209 122.820 0.072 0.000 2.608 157 A HA 0.822 5.136 4.320 -0.010 0.000 0.292 157 A C -1.712 175.788 177.584 -0.141 0.000 1.066 157 A CA -0.539 51.381 52.037 -0.194 0.000 0.676 157 A CB 1.099 19.600 19.000 -0.831 0.000 1.277 157 A HN 0.479 nan 8.150 nan 0.000 0.413 158 I N 0.620 121.085 120.570 -0.176 0.000 2.649 158 I HA 0.427 4.591 4.170 -0.010 0.000 0.289 158 I C -0.283 175.760 176.117 -0.122 0.000 1.222 158 I CA -0.337 60.900 61.300 -0.106 0.000 1.046 158 I CB 2.242 40.214 38.000 -0.046 0.000 1.272 158 I HN 0.537 nan 8.210 nan 0.000 0.425 159 S N 2.511 118.151 115.700 -0.101 0.000 2.537 159 S HA 0.370 4.834 4.470 -0.010 0.000 0.301 159 S C 0.229 174.806 174.600 -0.038 0.000 1.092 159 S CA -0.449 57.705 58.200 -0.077 0.000 1.048 159 S CB 1.533 64.686 63.200 -0.079 0.000 1.053 159 S HN 0.613 nan 8.310 nan 0.000 0.501 160 D N 2.186 122.570 120.400 -0.027 0.000 2.317 160 D HA 0.218 4.852 4.640 -0.010 0.000 0.211 160 D C 0.015 176.314 176.300 -0.002 0.000 0.966 160 D CA 1.139 55.133 54.000 -0.011 0.000 0.876 160 D CB 0.264 41.060 40.800 -0.007 0.000 0.927 160 D HN 0.386 nan 8.370 nan 0.000 0.519 161 K N -0.153 120.245 120.400 -0.003 0.000 2.480 161 K HA 0.250 4.564 4.320 -0.010 0.000 0.258 161 K C -1.277 175.319 176.600 -0.007 0.000 0.990 161 K CA -0.838 55.451 56.287 0.004 0.000 0.857 161 K CB 1.890 34.398 32.500 0.013 0.000 1.384 161 K HN -0.281 nan 8.250 nan 0.000 0.446 162 D N 1.013 121.410 120.400 -0.005 0.000 2.425 162 D HA 0.138 4.772 4.640 -0.010 0.000 0.247 162 D C -0.085 176.184 176.300 -0.051 0.000 1.147 162 D CA 0.694 54.684 54.000 -0.016 0.000 0.879 162 D CB 1.341 42.138 40.800 -0.006 0.000 1.179 162 D HN 0.378 nan 8.370 nan 0.000 0.456 163 T N -0.012 114.522 114.554 -0.034 0.000 2.598 163 T HA 0.620 4.964 4.350 -0.010 0.000 0.289 163 T C -1.453 173.256 174.700 0.015 0.000 1.056 163 T CA -0.495 61.585 62.100 -0.033 0.000 1.088 163 T CB 0.747 69.627 68.868 0.020 0.000 1.519 163 T HN 0.142 nan 8.240 nan 0.000 0.488 164 V N 0.086 120.053 119.914 0.089 0.000 2.876 164 V HA 0.969 5.083 4.120 -0.010 0.000 0.312 164 V C -1.482 174.713 176.094 0.168 0.000 1.085 164 V CA -0.891 61.474 62.300 0.110 0.000 0.945 164 V CB 1.663 33.543 31.823 0.095 0.000 1.017 164 V HN 0.808 nan 8.190 nan 0.000 0.428 165 F N 2.900 122.785 119.950 -0.109 0.000 2.605 165 F HA 0.753 5.273 4.527 -0.011 0.000 0.320 165 F C -0.614 174.997 175.800 -0.316 0.000 1.159 165 F CA -0.283 57.546 58.000 -0.285 0.000 0.999 165 F CB 2.126 40.851 39.000 -0.458 0.000 1.258 165 F HN 0.800 nan 8.300 nan 0.000 0.464 166 N N 6.132 124.398 118.700 -0.723 0.000 3.211 166 N HA 0.241 4.975 4.740 -0.010 0.000 0.183 166 N C -3.253 171.964 175.510 -0.490 0.000 1.447 166 N CA -0.956 51.827 53.050 -0.445 0.000 0.840 166 N CB 1.440 39.825 38.487 -0.171 0.000 1.611 166 N HN 0.145 nan 8.380 nan 0.000 0.610 167 P HA 0.367 nan 4.420 nan 0.000 0.277 167 P C -0.351 176.696 177.300 -0.421 0.000 1.271 167 P CA -0.098 62.675 63.100 -0.546 0.000 0.795 167 P CB 1.615 32.945 31.700 -0.616 0.000 1.101 168 T N -2.258 112.140 114.554 -0.260 0.000 2.731 168 T HA 0.634 4.978 4.350 -0.010 0.000 0.300 168 T C -1.194 173.575 174.700 0.114 0.000 1.283 168 T CA -0.654 61.375 62.100 -0.117 0.000 1.005 168 T CB 0.866 69.684 68.868 -0.082 0.000 1.420 168 T HN 0.469 nan 8.240 nan 0.000 0.503 169 G N 0.659 109.580 108.800 0.202 0.000 2.487 169 G HA2 0.435 4.389 3.960 -0.010 0.000 0.314 169 G HA3 0.435 4.389 3.960 -0.010 0.000 0.314 169 G C -0.324 174.684 174.900 0.180 0.000 1.267 169 G CA -0.203 45.056 45.100 0.264 0.000 0.937 169 G HN 0.743 nan 8.290 nan 0.000 0.481 170 H N 3.340 122.449 119.070 0.064 0.000 2.727 170 H HA 0.211 4.761 4.556 -0.010 0.000 0.312 170 H C 0.639 175.975 175.328 0.013 0.000 1.204 170 H CA -0.048 56.001 56.048 0.002 0.000 1.122 170 H CB 0.092 29.853 29.762 -0.001 0.000 1.453 170 H HN 0.154 nan 8.280 nan 0.000 0.514 171 V N 1.467 121.462 119.914 0.134 0.000 2.963 171 V HA -0.088 4.026 4.120 -0.010 0.000 0.306 171 V C -0.107 175.950 176.094 -0.062 0.000 1.077 171 V CA 0.442 62.765 62.300 0.040 0.000 1.124 171 V CB 0.423 32.207 31.823 -0.066 0.000 0.987 171 V HN 0.301 nan 8.190 nan 0.000 0.487 172 Y N 2.560 122.785 120.300 -0.126 0.000 2.376 172 Y HA 0.591 5.135 4.550 -0.010 0.000 0.340 172 Y C -0.203 175.522 175.900 -0.291 0.000 0.965 172 Y CA -0.584 57.450 58.100 -0.110 0.000 1.078 172 Y CB 1.594 40.012 38.460 -0.070 0.000 1.193 172 Y HN 0.448 nan 8.280 nan 0.000 0.452 173 F N 1.920 121.977 119.950 0.178 0.000 2.440 173 F HA 0.460 4.981 4.527 -0.010 0.000 0.328 173 F C 0.259 176.101 175.800 0.070 0.000 1.070 173 F CA -0.636 57.464 58.000 0.167 0.000 1.011 173 F CB 1.298 40.454 39.000 0.259 0.000 1.226 173 F HN 0.411 nan 8.300 nan 0.000 0.491 174 N N 2.246 121.115 118.700 0.282 0.000 2.827 174 N HA 0.148 4.882 4.740 -0.010 0.000 0.240 174 N C -0.053 175.638 175.510 0.301 0.000 1.352 174 N CA -0.063 53.092 53.050 0.175 0.000 0.760 174 N CB 0.415 38.917 38.487 0.025 0.000 1.426 174 N HN 0.599 nan 8.380 nan 0.000 0.561 175 L N 0.586 122.158 121.223 0.581 0.000 2.551 175 L HA -0.066 4.268 4.340 -0.010 0.000 0.230 175 L C 1.405 178.384 176.870 0.181 0.000 1.163 175 L CA 0.651 55.699 54.840 0.346 0.000 0.826 175 L CB -0.188 41.958 42.059 0.144 0.000 0.943 175 L HN 0.411 nan 8.230 nan 0.000 0.452 176 N N 0.589 119.433 118.700 0.241 0.000 2.446 176 N HA -0.044 4.690 4.740 -0.010 0.000 0.179 176 N C 1.573 177.150 175.510 0.112 0.000 1.054 176 N CA 1.033 54.170 53.050 0.145 0.000 0.905 176 N CB 0.342 38.927 38.487 0.163 0.000 0.973 176 N HN 0.437 nan 8.380 nan 0.000 0.448 177 G N 1.350 110.230 108.800 0.132 0.000 2.166 177 G HA2 -0.245 3.709 3.960 -0.010 0.000 0.260 177 G HA3 -0.245 3.709 3.960 -0.010 0.000 0.260 177 G C -0.335 174.660 174.900 0.158 0.000 0.986 177 G CA 0.610 45.804 45.100 0.156 0.000 0.683 177 G HN 0.465 nan 8.290 nan 0.000 0.527 178 D N -1.036 119.429 120.400 0.108 0.000 2.855 178 D HA 0.645 5.279 4.640 -0.010 0.000 0.241 178 D C 1.045 177.370 176.300 0.041 0.000 1.277 178 D CA 0.316 54.369 54.000 0.089 0.000 0.918 178 D CB 1.062 41.913 40.800 0.085 0.000 1.462 178 D HN 0.392 nan 8.370 nan 0.000 0.559 179 A N 2.601 125.429 122.820 0.014 0.000 2.019 179 A HA -0.132 4.182 4.320 -0.010 0.000 0.219 179 A C 1.884 179.466 177.584 -0.002 0.000 1.164 179 A CA 1.943 53.947 52.037 -0.055 0.000 0.644 179 A CB -0.428 18.515 19.000 -0.096 0.000 0.805 179 A HN 0.609 nan 8.150 nan 0.000 0.449 180 S N -0.384 115.339 115.700 0.038 0.000 2.547 180 S HA -0.014 4.450 4.470 -0.010 0.000 0.235 180 S C 0.345 174.972 174.600 0.044 0.000 0.980 180 S CA 0.418 58.644 58.200 0.043 0.000 0.941 180 S CB -0.232 62.998 63.200 0.050 0.000 0.763 180 S HN 0.625 nan 8.310 nan 0.000 0.532 181 E N 2.249 122.477 120.200 0.046 0.000 2.113 181 E HA 0.383 4.727 4.350 -0.010 0.000 0.273 181 E C -0.579 176.058 176.600 0.062 0.000 0.924 181 E CA -0.424 56.014 56.400 0.063 0.000 0.764 181 E CB 1.558 31.306 29.700 0.081 0.000 1.104 181 E HN 0.306 nan 8.360 nan 0.000 0.406 182 S N 2.161 117.903 115.700 0.069 0.000 2.563 182 S HA -0.019 4.445 4.470 -0.010 0.000 0.284 182 S C 1.003 175.666 174.600 0.105 0.000 1.331 182 S CA -0.508 57.734 58.200 0.069 0.000 1.047 182 S CB 0.873 64.132 63.200 0.100 0.000 0.859 182 S HN 0.395 nan 8.310 nan 0.000 0.514 183 V N 4.644 124.582 119.914 0.039 0.000 3.510 183 V HA -0.009 4.105 4.120 -0.010 0.000 0.270 183 V C 2.282 178.473 176.094 0.161 0.000 1.201 183 V CA 1.424 63.658 62.300 -0.111 0.000 1.166 183 V CB -1.334 30.302 31.823 -0.312 0.000 0.825 183 V HN 1.034 nan 8.190 nan 0.000 0.484 184 E N 2.335 122.723 120.200 0.313 0.000 2.147 184 E HA -0.308 4.036 4.350 -0.010 0.000 0.199 184 E C 1.788 178.509 176.600 0.202 0.000 1.005 184 E CA 1.905 58.505 56.400 0.332 0.000 0.810 184 E CB -0.125 29.763 29.700 0.313 0.000 0.736 184 E HN 0.830 nan 8.360 nan 0.000 0.460 185 N N 0.055 118.907 118.700 0.255 0.000 2.521 185 N HA -0.082 4.652 4.740 -0.010 0.000 0.188 185 N C -0.479 175.144 175.510 0.187 0.000 1.146 185 N CA 0.432 53.600 53.050 0.196 0.000 0.893 185 N CB -0.357 38.216 38.487 0.144 0.000 0.975 185 N HN 0.185 nan 8.380 nan 0.000 0.451 186 H N -0.390 118.702 119.070 0.037 0.000 2.505 186 H HA 0.620 5.170 4.556 -0.010 0.000 0.351 186 H C 0.647 175.979 175.328 0.006 0.000 1.151 186 H CA -0.383 55.679 56.048 0.024 0.000 1.339 186 H CB 1.048 30.833 29.762 0.038 0.000 1.483 186 H HN 0.224 nan 8.280 nan 0.000 0.558 187 G N 1.197 110.056 108.800 0.098 0.000 2.348 187 G HA2 0.465 4.419 3.960 -0.010 0.000 0.312 187 G HA3 0.465 4.419 3.960 -0.010 0.000 0.312 187 G C -1.112 173.832 174.900 0.073 0.000 1.126 187 G CA -0.431 44.709 45.100 0.067 0.000 0.865 187 G HN 0.517 nan 8.290 nan 0.000 0.474 188 L N 1.791 123.069 121.223 0.092 0.000 2.381 188 L HA 0.937 5.271 4.340 -0.010 0.000 0.268 188 L C -0.411 176.526 176.870 0.112 0.000 0.997 188 L CA -1.108 53.751 54.840 0.032 0.000 0.818 188 L CB 2.189 44.131 42.059 -0.195 0.000 1.310 188 L HN 0.664 nan 8.230 nan 0.000 0.416 189 R N 5.183 125.686 120.500 0.005 0.000 2.502 189 R HA 0.732 5.066 4.340 -0.010 0.000 0.300 189 R C -2.426 173.835 176.300 -0.066 0.000 0.984 189 R CA -0.629 55.475 56.100 0.007 0.000 0.882 189 R CB 1.199 31.487 30.300 -0.021 0.000 1.180 189 R HN 0.705 nan 8.270 nan 0.000 0.444 190 L N 3.388 124.592 121.223 -0.031 0.000 2.439 190 L HA 0.645 4.979 4.340 -0.010 0.000 0.270 190 L C -0.536 176.312 176.870 -0.037 0.000 0.972 190 L CA -0.765 54.021 54.840 -0.090 0.000 0.836 190 L CB 2.287 44.235 42.059 -0.185 0.000 1.255 190 L HN 1.062 nan 8.230 nan 0.000 0.404 191 A N 4.502 127.292 122.820 -0.050 0.000 3.029 191 A HA 0.590 4.904 4.320 -0.010 0.000 0.251 191 A C 0.295 177.895 177.584 0.027 0.000 1.749 191 A CA 0.178 52.205 52.037 -0.016 0.000 1.386 191 A CB -0.576 18.400 19.000 -0.039 0.000 1.043 191 A HN 0.687 nan 8.150 nan 0.000 0.638 192 A N -0.427 122.432 122.820 0.065 0.000 2.359 192 A HA 0.640 4.954 4.320 -0.010 0.000 0.303 192 A C 0.710 178.391 177.584 0.162 0.000 1.066 192 A CA -0.224 51.898 52.037 0.142 0.000 0.730 192 A CB 1.104 20.247 19.000 0.239 0.000 1.211 192 A HN 0.331 nan 8.150 nan 0.000 0.439 193 S N 0.965 116.748 115.700 0.138 0.000 2.492 193 S HA 0.147 4.611 4.470 -0.010 0.000 0.218 193 S C 0.870 175.555 174.600 0.141 0.000 1.016 193 S CA 0.475 58.744 58.200 0.115 0.000 0.916 193 S CB 0.110 63.355 63.200 0.074 0.000 0.791 193 S HN 0.762 nan 8.310 nan 0.000 0.513 194 R N 0.129 120.731 120.500 0.171 0.000 2.919 194 R HA 0.743 5.077 4.340 -0.010 0.000 0.260 194 R C -1.013 175.444 176.300 0.262 0.000 1.067 194 R CA -0.818 55.394 56.100 0.187 0.000 1.003 194 R CB 1.324 31.689 30.300 0.110 0.000 1.192 194 R HN 0.299 nan 8.270 nan 0.000 0.488 195 F N -1.959 117.938 119.950 -0.089 0.000 2.665 195 F HA 0.551 5.073 4.527 -0.009 0.000 0.308 195 F C -1.779 173.907 175.800 -0.189 0.000 1.112 195 F CA -1.274 56.571 58.000 -0.259 0.000 0.972 195 F CB 1.322 39.954 39.000 -0.613 0.000 1.295 195 F HN 0.149 nan 8.300 nan 0.000 0.440 196 V N 4.224 123.826 119.914 -0.519 0.000 2.364 196 V HA 0.437 4.551 4.120 -0.010 0.000 0.272 196 V C -2.169 173.570 176.094 -0.591 0.000 1.036 196 V CA -1.728 60.289 62.300 -0.471 0.000 0.880 196 V CB 0.889 32.588 31.823 -0.207 0.000 0.991 196 V HN 0.582 nan 8.190 nan 0.000 0.460 197 P HA 0.357 nan 4.420 nan 0.000 0.278 197 P C -0.522 176.701 177.300 -0.128 0.000 1.238 197 P CA -0.338 62.507 63.100 -0.425 0.000 0.794 197 P CB 0.902 32.366 31.700 -0.392 0.000 0.955 198 L N 2.420 123.651 121.223 0.013 0.000 2.421 198 L HA 0.341 4.675 4.340 -0.010 0.000 0.263 198 L C 1.744 178.610 176.870 -0.006 0.000 1.122 198 L CA -0.404 54.429 54.840 -0.010 0.000 0.804 198 L CB 0.719 42.757 42.059 -0.034 0.000 1.150 198 L HN 0.457 nan 8.230 nan 0.000 0.457 199 K N -0.804 119.584 120.400 -0.020 0.000 2.348 199 K HA 0.217 4.531 4.320 -0.010 0.000 0.194 199 K C -0.599 176.002 176.600 0.002 0.000 1.052 199 K CA 0.195 56.475 56.287 -0.011 0.000 1.004 199 K CB 0.504 32.992 32.500 -0.021 0.000 0.873 199 K HN 0.726 nan 8.250 nan 0.000 0.523 200 D N -0.585 119.814 120.400 -0.001 0.000 2.838 200 D HA -0.029 4.605 4.640 -0.010 0.000 0.334 200 D C -0.541 175.760 176.300 0.001 0.000 1.315 200 D CA -0.813 53.190 54.000 0.006 0.000 0.917 200 D CB 0.468 41.269 40.800 0.001 0.000 1.435 200 D HN 0.081 nan 8.370 nan 0.000 0.517 201 Q N -0.590 119.215 119.800 0.007 0.000 2.541 201 Q HA -0.056 4.278 4.340 -0.010 0.000 0.215 201 Q C 0.975 176.969 176.000 -0.009 0.000 0.977 201 Q CA 0.980 56.787 55.803 0.006 0.000 0.934 201 Q CB -0.302 28.447 28.738 0.018 0.000 0.988 201 Q HN 0.364 nan 8.270 nan 0.000 0.521 202 T N 0.677 115.221 114.554 -0.016 0.000 2.985 202 T HA -0.089 4.255 4.350 -0.010 0.000 0.266 202 T C 0.241 174.912 174.700 -0.049 0.000 1.076 202 T CA 0.981 63.066 62.100 -0.026 0.000 1.135 202 T CB -0.078 68.777 68.868 -0.022 0.000 0.890 202 T HN 0.596 nan 8.240 nan 0.000 0.480 203 E N -0.071 120.097 120.200 -0.054 0.000 3.286 203 E HA -0.175 4.169 4.350 -0.010 0.000 0.292 203 E C 0.149 176.694 176.600 -0.092 0.000 0.928 203 E CA 0.549 56.896 56.400 -0.088 0.000 0.982 203 E CB -1.843 27.782 29.700 -0.125 0.000 1.500 203 E HN 0.815 nan 8.360 nan 0.000 0.441 204 I N -3.436 117.094 120.570 -0.067 0.000 3.079 204 I HA 0.319 4.483 4.170 -0.010 0.000 0.295 204 I C 0.963 177.042 176.117 -0.062 0.000 1.094 204 I CA -1.008 60.254 61.300 -0.063 0.000 1.295 204 I CB 0.560 38.532 38.000 -0.047 0.000 1.443 204 I HN -0.217 nan 8.210 nan 0.000 0.607 205 V N 2.829 122.706 119.914 -0.061 0.000 2.953 205 V HA 0.201 4.315 4.120 -0.010 0.000 0.304 205 V C 1.331 177.390 176.094 -0.060 0.000 1.073 205 V CA -0.116 62.145 62.300 -0.066 0.000 1.064 205 V CB 1.437 33.220 31.823 -0.068 0.000 1.047 205 V HN 0.984 nan 8.190 nan 0.000 0.478 206 R N 1.656 122.112 120.500 -0.073 0.000 2.146 206 R HA 0.433 4.767 4.340 -0.010 0.000 0.206 206 R C 1.223 177.489 176.300 -0.056 0.000 1.049 206 R CA 1.011 57.074 56.100 -0.062 0.000 1.029 206 R CB 0.095 30.359 30.300 -0.059 0.000 0.949 206 R HN 0.996 nan 8.270 nan 0.000 0.471 207 G N -0.199 108.562 108.800 -0.066 0.000 2.227 207 G HA2 -0.165 3.789 3.960 -0.010 0.000 0.168 207 G HA3 -0.165 3.789 3.960 -0.010 0.000 0.168 207 G C -0.981 173.884 174.900 -0.057 0.000 1.006 207 G CA -0.037 45.032 45.100 -0.052 0.000 0.684 207 G HN 0.334 nan 8.290 nan 0.000 0.489 208 D N 0.644 120.996 120.400 -0.080 0.000 2.168 208 D HA 0.654 5.288 4.640 -0.010 0.000 0.246 208 D C 0.433 176.658 176.300 -0.125 0.000 1.050 208 D CA -0.192 53.753 54.000 -0.091 0.000 0.857 208 D CB 1.141 41.876 40.800 -0.108 0.000 1.169 208 D HN 0.271 nan 8.370 nan 0.000 0.453 209 I N 2.132 122.647 120.570 -0.092 0.000 2.412 209 I HA 0.395 4.559 4.170 -0.010 0.000 0.296 209 I C -0.350 175.727 176.117 -0.066 0.000 0.987 209 I CA -0.978 60.267 61.300 -0.092 0.000 1.180 209 I CB 1.826 39.799 38.000 -0.045 0.000 1.340 209 I HN -0.071 nan 8.210 nan 0.000 0.455 210 V N 4.076 123.957 119.914 -0.055 0.000 2.656 210 V HA 0.259 4.373 4.120 -0.010 0.000 0.307 210 V C -0.632 175.559 176.094 0.163 0.000 1.051 210 V CA -0.699 61.637 62.300 0.060 0.000 0.893 210 V CB 2.242 34.107 31.823 0.070 0.000 0.999 210 V HN 0.590 nan 8.190 nan 0.000 0.426 211 D N 3.190 123.658 120.400 0.115 0.000 2.336 211 D HA 0.261 4.895 4.640 -0.010 0.000 0.249 211 D C 0.972 177.331 176.300 0.099 0.000 1.213 211 D CA -0.047 54.011 54.000 0.096 0.000 0.870 211 D CB 1.008 41.841 40.800 0.056 0.000 1.076 211 D HN 0.584 nan 8.370 nan 0.000 0.483 212 I N -0.159 120.466 120.570 0.093 0.000 3.749 212 I HA 0.176 4.340 4.170 -0.010 0.000 0.314 212 I C 0.597 176.707 176.117 -0.011 0.000 1.278 212 I CA -0.310 60.999 61.300 0.016 0.000 1.158 212 I CB -0.151 37.806 38.000 -0.072 0.000 1.018 212 I HN -0.131 nan 8.210 nan 0.000 0.435 213 K N 2.760 123.163 120.400 0.005 0.000 2.326 213 K HA 0.202 4.516 4.320 -0.010 0.000 0.275 213 K C 0.264 176.851 176.600 -0.022 0.000 1.018 213 K CA 0.012 56.291 56.287 -0.013 0.000 0.962 213 K CB 0.286 32.784 32.500 -0.003 0.000 0.953 213 K HN 0.423 nan 8.250 nan 0.000 0.475 214 N N -0.099 118.577 118.700 -0.039 0.000 2.952 214 N HA -0.166 4.568 4.740 -0.010 0.000 0.245 214 N C -0.544 174.938 175.510 -0.048 0.000 1.029 214 N CA 1.236 54.264 53.050 -0.037 0.000 0.870 214 N CB -1.525 36.951 38.487 -0.019 0.000 1.121 214 N HN 0.765 nan 8.380 nan 0.000 0.559 215 T N -3.408 111.102 114.554 -0.072 0.000 2.906 215 T HA 0.390 4.734 4.350 -0.010 0.000 0.295 215 T C 0.283 174.902 174.700 -0.135 0.000 1.075 215 T CA -0.688 61.357 62.100 -0.092 0.000 1.005 215 T CB 2.431 71.230 68.868 -0.114 0.000 1.136 215 T HN -0.137 nan 8.240 nan 0.000 0.498 216 D N 0.793 121.115 120.400 -0.130 0.000 2.348 216 D HA 0.048 4.682 4.640 -0.010 0.000 0.216 216 D C 1.614 177.795 176.300 -0.199 0.000 0.970 216 D CA 0.493 54.391 54.000 -0.171 0.000 0.889 216 D CB 0.216 40.954 40.800 -0.103 0.000 0.912 216 D HN 0.466 nan 8.370 nan 0.000 0.524 217 L N 0.590 121.740 121.223 -0.122 0.000 2.599 217 L HA 0.023 4.357 4.340 -0.010 0.000 0.230 217 L C 0.720 177.654 176.870 0.107 0.000 1.141 217 L CA 0.099 54.969 54.840 0.051 0.000 0.877 217 L CB 0.044 41.980 42.059 -0.205 0.000 1.009 217 L HN -0.209 nan 8.230 nan 0.000 0.447 218 D N 0.002 120.315 120.400 -0.145 0.000 2.374 218 D HA 0.009 4.643 4.640 -0.010 0.000 0.240 218 D C 0.238 176.367 176.300 -0.286 0.000 1.229 218 D CA -0.012 53.915 54.000 -0.122 0.000 0.895 218 D CB 0.547 41.258 40.800 -0.149 0.000 1.046 218 D HN 0.001 nan 8.370 nan 0.000 0.498 219 F N 2.402 122.294 119.950 -0.097 0.000 2.639 219 F HA 0.266 4.787 4.527 -0.010 0.000 0.302 219 F C 2.071 177.813 175.800 -0.096 0.000 1.097 219 F CA -0.452 57.475 58.000 -0.120 0.000 1.294 219 F CB 0.234 39.126 39.000 -0.180 0.000 1.027 219 F HN 0.208 nan 8.300 nan 0.000 0.550 220 R N 0.241 120.767 120.500 0.042 0.000 2.112 220 R HA -0.160 4.174 4.340 -0.010 0.000 0.242 220 R C 0.700 176.995 176.300 -0.007 0.000 1.137 220 R CA 1.219 57.326 56.100 0.012 0.000 0.944 220 R CB -0.345 29.955 30.300 -0.000 0.000 0.857 220 R HN 0.288 nan 8.270 nan 0.000 0.435 221 Q N 1.458 121.237 119.800 -0.035 0.000 2.296 221 Q HA 0.072 4.406 4.340 -0.010 0.000 0.257 221 Q C -0.588 175.388 176.000 -0.040 0.000 0.942 221 Q CA -0.201 55.576 55.803 -0.043 0.000 0.939 221 Q CB 1.527 30.228 28.738 -0.061 0.000 1.198 221 Q HN 0.179 nan 8.270 nan 0.000 0.429 222 E N 3.411 123.603 120.200 -0.013 0.000 2.708 222 E HA -0.139 4.205 4.350 -0.010 0.000 0.260 222 E C -0.437 176.156 176.600 -0.011 0.000 0.937 222 E CA 1.165 57.573 56.400 0.013 0.000 0.953 222 E CB 0.430 30.131 29.700 0.003 0.000 0.915 222 E HN 0.453 nan 8.360 nan 0.000 0.487 223 K N 2.793 123.216 120.400 0.037 0.000 2.533 223 K HA 0.267 4.581 4.320 -0.010 0.000 0.272 223 K C -0.950 175.690 176.600 0.067 0.000 0.985 223 K CA -0.938 55.332 56.287 -0.028 0.000 0.876 223 K CB 1.131 33.506 32.500 -0.208 0.000 1.452 223 K HN 0.177 nan 8.250 nan 0.000 0.439 224 Q N 1.326 121.131 119.800 0.008 0.000 2.352 224 Q HA 0.194 4.528 4.340 -0.010 0.000 0.260 224 Q C 0.878 176.886 176.000 0.013 0.000 0.976 224 Q CA 0.158 55.975 55.803 0.023 0.000 0.881 224 Q CB 1.058 29.795 28.738 -0.001 0.000 1.235 224 Q HN 0.730 nan 8.270 nan 0.000 0.419 225 L N 1.245 122.437 121.223 -0.052 0.000 2.079 225 L HA -0.253 4.081 4.340 -0.010 0.000 0.210 225 L C 1.994 178.485 176.870 -0.632 0.000 1.081 225 L CA 1.566 56.190 54.840 -0.360 0.000 0.752 225 L CB -0.555 41.206 42.059 -0.497 0.000 0.896 225 L HN 0.804 nan 8.230 nan 0.000 0.433 226 S N -0.671 114.869 115.700 -0.266 0.000 2.440 226 S HA -0.216 4.248 4.470 -0.010 0.000 0.238 226 S C 1.478 176.017 174.600 -0.102 0.000 1.010 226 S CA 1.656 59.796 58.200 -0.100 0.000 0.972 226 S CB -0.830 62.402 63.200 0.052 0.000 0.774 226 S HN 0.515 nan 8.310 nan 0.000 0.501 227 N N 2.281 120.906 118.700 -0.125 0.000 2.149 227 N HA 0.024 4.758 4.740 -0.010 0.000 0.188 227 N C 1.929 177.378 175.510 -0.101 0.000 1.019 227 N CA 1.292 54.276 53.050 -0.111 0.000 0.857 227 N CB -0.406 37.980 38.487 -0.168 0.000 0.997 227 N HN 0.605 nan 8.380 nan 0.000 0.426 228 A N 0.348 123.087 122.820 -0.135 0.000 1.898 228 A HA 0.045 4.359 4.320 -0.010 0.000 0.214 228 A C 1.807 179.411 177.584 0.034 0.000 1.183 228 A CA 0.621 52.630 52.037 -0.047 0.000 0.622 228 A CB -0.798 18.230 19.000 0.047 0.000 0.824 228 A HN 0.266 nan 8.150 nan 0.000 0.444 229 F N 0.544 120.471 119.950 -0.038 0.000 2.202 229 F HA -0.217 4.304 4.527 -0.010 0.000 0.301 229 F C 2.082 177.890 175.800 0.013 0.000 1.082 229 F CA 0.769 58.708 58.000 -0.103 0.000 1.313 229 F CB -0.168 38.682 39.000 -0.250 0.000 1.024 229 F HN 0.239 nan 8.300 nan 0.000 0.495 230 N N 0.063 118.880 118.700 0.194 0.000 2.416 230 N HA -0.063 4.671 4.740 -0.010 0.000 0.177 230 N C 0.904 176.473 175.510 0.098 0.000 1.036 230 N CA 0.284 53.414 53.050 0.134 0.000 0.901 230 N CB -0.286 38.253 38.487 0.087 0.000 0.976 230 N HN -0.001 nan 8.380 nan 0.000 0.444 231 S N 1.573 117.323 115.700 0.084 0.000 2.549 231 S HA -0.067 4.397 4.470 -0.010 0.000 0.278 231 S C 0.796 175.444 174.600 0.079 0.000 1.344 231 S CA -0.116 58.120 58.200 0.060 0.000 1.025 231 S CB 0.266 63.494 63.200 0.045 0.000 0.851 231 S HN 0.467 nan 8.310 nan 0.000 0.530 232 N N 2.810 121.545 118.700 0.058 0.000 2.338 232 N HA 0.171 4.905 4.740 -0.010 0.000 0.251 232 N C -0.351 175.193 175.510 0.058 0.000 1.199 232 N CA -0.234 52.852 53.050 0.061 0.000 0.879 232 N CB -0.218 38.298 38.487 0.049 0.000 1.159 232 N HN 0.522 nan 8.380 nan 0.000 0.514 233 M N 1.018 120.654 119.600 0.060 0.000 2.269 233 M HA -0.005 4.469 4.480 -0.010 0.000 0.350 233 M C 1.591 177.942 176.300 0.085 0.000 1.429 233 M CA 0.140 55.474 55.300 0.058 0.000 1.063 233 M CB 0.899 33.521 32.600 0.038 0.000 1.841 233 M HN 0.265 nan 8.290 nan 0.000 0.455 234 E N 2.958 123.206 120.200 0.081 0.000 2.113 234 E HA -0.312 4.032 4.350 -0.010 0.000 0.210 234 E C 1.265 177.941 176.600 0.127 0.000 1.040 234 E CA 2.141 58.595 56.400 0.091 0.000 0.847 234 E CB 0.129 29.876 29.700 0.080 0.000 0.755 234 E HN 0.713 nan 8.360 nan 0.000 0.459 235 Q N -0.010 119.884 119.800 0.157 0.000 2.020 235 Q HA -0.117 4.217 4.340 -0.010 0.000 0.202 235 Q C 2.554 178.726 176.000 0.288 0.000 0.982 235 Q CA 1.322 57.269 55.803 0.239 0.000 0.838 235 Q CB -0.685 28.198 28.738 0.242 0.000 0.899 235 Q HN 0.257 nan 8.270 nan 0.000 0.423 236 V N 1.778 121.832 119.914 0.232 0.000 2.278 236 V HA -0.319 3.795 4.120 -0.010 0.000 0.251 236 V C 2.460 178.690 176.094 0.228 0.000 1.062 236 V CA 2.114 64.563 62.300 0.249 0.000 1.038 236 V CB -0.633 31.301 31.823 0.185 0.000 0.646 236 V HN 0.434 nan 8.190 nan 0.000 0.447 237 Q N -1.157 118.747 119.800 0.173 0.000 2.124 237 Q HA -0.223 4.111 4.340 -0.010 0.000 0.202 237 Q C 2.240 178.325 176.000 0.141 0.000 0.977 237 Q CA 1.754 57.643 55.803 0.144 0.000 0.850 237 Q CB -0.288 28.515 28.738 0.108 0.000 0.901 237 Q HN 0.580 nan 8.270 nan 0.000 0.429 238 L N 0.001 121.316 121.223 0.152 0.000 1.976 238 L HA -0.154 4.180 4.340 -0.010 0.000 0.209 238 L C 2.078 179.029 176.870 0.134 0.000 1.071 238 L CA 1.648 56.567 54.840 0.132 0.000 0.746 238 L CB -0.558 41.584 42.059 0.137 0.000 0.890 238 L HN -0.041 nan 8.230 nan 0.000 0.432 239 V N -0.386 119.633 119.914 0.174 0.000 2.970 239 V HA -0.137 3.977 4.120 -0.010 0.000 0.260 239 V C 1.255 177.468 176.094 0.199 0.000 1.100 239 V CA 1.102 63.498 62.300 0.159 0.000 1.122 239 V CB -0.822 31.106 31.823 0.175 0.000 0.721 239 V HN 0.665 nan 8.190 nan 0.000 0.483 240 K N -0.207 120.327 120.400 0.224 0.000 3.167 240 K HA -0.163 4.151 4.320 -0.010 0.000 0.272 240 K C 0.450 177.281 176.600 0.385 0.000 1.137 240 K CA 0.285 56.735 56.287 0.271 0.000 0.800 240 K CB -1.649 30.985 32.500 0.223 0.000 1.253 240 K HN 0.795 nan 8.250 nan 0.000 0.497 241 G N -0.284 108.736 108.800 0.367 0.000 2.292 241 G HA2 0.114 4.068 3.960 -0.010 0.000 0.194 241 G HA3 0.114 4.068 3.960 -0.010 0.000 0.194 241 G C -1.309 173.815 174.900 0.374 0.000 1.329 241 G CA -0.582 44.752 45.100 0.391 0.000 1.100 241 G HN 0.082 nan 8.290 nan 0.000 0.470 242 I N 0.963 121.750 120.570 0.363 0.000 2.377 242 I HA 0.603 4.767 4.170 -0.010 0.000 0.293 242 I C -0.829 175.513 176.117 0.375 0.000 0.987 242 I CA -0.343 61.211 61.300 0.423 0.000 1.185 242 I CB 1.942 40.177 38.000 0.392 0.000 1.341 242 I HN 0.425 nan 8.210 nan 0.000 0.455 243 D N 3.932 124.472 120.400 0.233 0.000 3.404 243 D HA 0.244 4.878 4.640 -0.010 0.000 0.329 243 D C -0.866 175.234 176.300 -0.333 0.000 1.421 243 D CA -0.311 53.696 54.000 0.012 0.000 0.742 243 D CB 0.219 40.958 40.800 -0.102 0.000 1.290 243 D HN 0.561 nan 8.370 nan 0.000 0.600 244 H N -0.811 118.361 119.070 0.169 0.000 2.865 244 H HA 0.586 5.136 4.556 -0.010 0.000 0.372 244 H C -2.393 172.971 175.328 0.059 0.000 1.173 244 H CA -1.738 54.339 56.048 0.048 0.000 1.147 244 H CB 2.129 31.900 29.762 0.014 0.000 1.805 244 H HN -0.090 nan 8.280 nan 0.000 0.553 245 P HA 0.191 nan 4.420 nan 0.000 0.290 245 P C -1.137 176.184 177.300 0.034 0.000 1.276 245 P CA -0.259 62.911 63.100 0.117 0.000 0.808 245 P CB 0.692 32.416 31.700 0.039 0.000 0.966 246 F N 1.942 121.990 119.950 0.164 0.000 2.449 246 F HA 0.359 4.881 4.527 -0.010 0.000 0.342 246 F C 0.358 176.226 175.800 0.113 0.000 1.127 246 F CA -0.806 57.297 58.000 0.172 0.000 0.975 246 F CB 1.243 40.328 39.000 0.140 0.000 1.146 246 F HN -0.010 nan 8.300 nan 0.000 0.444 247 L N 5.219 126.587 121.223 0.242 0.000 2.342 247 L HA 0.338 4.672 4.340 -0.010 0.000 0.285 247 L C -0.170 176.789 176.870 0.148 0.000 1.095 247 L CA -0.476 54.458 54.840 0.156 0.000 0.843 247 L CB -0.155 41.959 42.059 0.092 0.000 1.201 247 L HN 0.458 nan 8.230 nan 0.000 0.445 248 L N 3.108 124.401 121.223 0.117 0.000 2.514 248 L HA -0.013 4.321 4.340 -0.010 0.000 0.280 248 L C 1.097 178.003 176.870 0.061 0.000 1.223 248 L CA -0.051 54.836 54.840 0.078 0.000 0.864 248 L CB 0.466 42.552 42.059 0.046 0.000 1.118 248 L HN 0.664 nan 8.230 nan 0.000 0.494 249 D N 1.257 121.686 120.400 0.049 0.000 2.106 249 D HA -0.054 4.580 4.640 -0.010 0.000 0.203 249 D C 0.414 176.730 176.300 0.027 0.000 0.977 249 D CA 1.240 55.264 54.000 0.039 0.000 0.844 249 D CB 0.157 40.979 40.800 0.036 0.000 1.002 249 D HN 0.611 nan 8.370 nan 0.000 0.461 250 Q N 0.440 120.251 119.800 0.019 0.000 2.222 250 Q HA 0.497 4.831 4.340 -0.010 0.000 0.252 250 Q C -0.811 175.199 176.000 0.016 0.000 0.926 250 Q CA -0.774 55.039 55.803 0.016 0.000 0.899 250 Q CB 2.057 30.802 28.738 0.012 0.000 1.250 250 Q HN -0.019 nan 8.270 nan 0.000 0.441 251 L N 0.940 122.173 121.223 0.017 0.000 2.344 251 L HA 0.842 5.176 4.340 -0.010 0.000 0.272 251 L C 0.275 177.157 176.870 0.020 0.000 1.035 251 L CA 0.480 55.331 54.840 0.018 0.000 0.807 251 L CB 1.713 43.782 42.059 0.018 0.000 1.237 251 L HN 0.865 nan 8.230 nan 0.000 0.442 252 G N 1.457 110.271 108.800 0.023 0.000 2.435 252 G HA2 0.017 3.971 3.960 -0.010 0.000 0.603 252 G HA3 0.017 3.971 3.960 -0.010 0.000 0.603 252 G C -0.381 174.549 174.900 0.049 0.000 1.496 252 G CA -0.513 44.604 45.100 0.029 0.000 0.896 252 G HN 0.574 nan 8.290 nan 0.000 0.657 253 L N 0.924 122.175 121.223 0.046 0.000 2.465 253 L HA 0.121 4.455 4.340 -0.010 0.000 0.224 253 L C 2.455 179.381 176.870 0.094 0.000 1.145 253 L CA 2.513 57.392 54.840 0.065 0.000 0.834 253 L CB -0.191 41.884 42.059 0.026 0.000 0.944 253 L HN 0.723 nan 8.230 nan 0.000 0.451 254 D N -0.654 119.792 120.400 0.078 0.000 2.194 254 D HA -0.125 4.509 4.640 -0.010 0.000 0.204 254 D C 0.366 176.784 176.300 0.197 0.000 0.964 254 D CA 0.535 54.582 54.000 0.078 0.000 0.846 254 D CB -0.419 40.405 40.800 0.041 0.000 0.962 254 D HN 0.325 nan 8.370 nan 0.000 0.490 255 K N 1.349 121.866 120.400 0.194 0.000 2.218 255 K HA 0.229 4.543 4.320 -0.010 0.000 0.276 255 K C 0.102 176.769 176.600 0.112 0.000 1.022 255 K CA -0.448 55.935 56.287 0.160 0.000 0.946 255 K CB 1.593 34.123 32.500 0.050 0.000 1.000 255 K HN 0.058 nan 8.250 nan 0.000 0.468 256 E N 2.097 122.242 120.200 -0.091 0.000 2.152 256 E HA -0.023 4.321 4.350 -0.010 0.000 0.285 256 E C -0.093 176.271 176.600 -0.393 0.000 1.043 256 E CA -0.040 55.974 56.400 -0.644 0.000 0.839 256 E CB 0.746 30.191 29.700 -0.426 0.000 1.069 256 E HN 0.477 nan 8.360 nan 0.000 0.399 257 Q N 2.423 121.962 119.800 -0.436 0.000 2.391 257 Q HA 0.263 4.597 4.340 -0.010 0.000 0.211 257 Q C -0.716 175.120 176.000 -0.274 0.000 0.908 257 Q CA 0.475 56.122 55.803 -0.260 0.000 0.920 257 Q CB 1.123 29.761 28.738 -0.167 0.000 1.056 257 Q HN 0.511 nan 8.270 nan 0.000 0.523 258 A N 0.129 122.706 122.820 -0.406 0.000 2.488 258 A HA 0.731 5.045 4.320 -0.010 0.000 0.298 258 A C -1.442 175.862 177.584 -0.466 0.000 1.044 258 A CA -0.636 51.155 52.037 -0.411 0.000 0.693 258 A CB 1.445 20.148 19.000 -0.496 0.000 1.272 258 A HN 0.088 nan 8.150 nan 0.000 0.402 259 R N 1.893 122.194 120.500 -0.332 0.000 2.514 259 R HA 0.609 4.943 4.340 -0.010 0.000 0.296 259 R C -2.212 173.981 176.300 -0.179 0.000 1.012 259 R CA -0.628 55.319 56.100 -0.256 0.000 0.897 259 R CB 1.358 31.564 30.300 -0.157 0.000 1.184 259 R HN 0.690 nan 8.270 nan 0.000 0.440 260 L N 3.521 124.637 121.223 -0.178 0.000 2.305 260 L HA 0.540 4.874 4.340 -0.010 0.000 0.284 260 L C -1.242 175.618 176.870 -0.017 0.000 1.013 260 L CA 0.175 54.999 54.840 -0.026 0.000 0.819 260 L CB 2.134 44.250 42.059 0.096 0.000 1.227 260 L HN 0.621 nan 8.230 nan 0.000 0.417 261 T N 5.462 120.019 114.554 0.004 0.000 2.876 261 T HA 0.690 5.034 4.350 -0.010 0.000 0.289 261 T C -1.502 173.115 174.700 -0.137 0.000 1.014 261 T CA -0.398 61.672 62.100 -0.051 0.000 0.986 261 T CB 1.698 70.541 68.868 -0.040 0.000 1.021 261 T HN 0.432 nan 8.240 nan 0.000 0.458 262 L N 3.581 124.693 121.223 -0.185 0.000 2.528 262 L HA 0.428 4.762 4.340 -0.010 0.000 0.267 262 L C -0.115 176.670 176.870 -0.141 0.000 0.961 262 L CA 0.141 54.826 54.840 -0.258 0.000 0.866 262 L CB 0.743 42.503 42.059 -0.498 0.000 1.248 262 L HN 0.733 nan 8.230 nan 0.000 0.404 263 D N 1.926 122.266 120.400 -0.100 0.000 3.608 263 D HA -0.287 4.347 4.640 -0.010 0.000 0.152 263 D C 0.034 176.305 176.300 -0.048 0.000 0.971 263 D CA 1.801 55.763 54.000 -0.063 0.000 1.072 263 D CB -0.082 40.683 40.800 -0.057 0.000 0.507 263 D HN 0.677 nan 8.370 nan 0.000 0.520 264 D N 0.660 121.036 120.400 -0.039 0.000 2.340 264 D HA 0.057 4.691 4.640 -0.010 0.000 0.220 264 D C 0.146 176.433 176.300 -0.022 0.000 1.039 264 D CA 0.731 54.716 54.000 -0.025 0.000 0.866 264 D CB 0.100 40.889 40.800 -0.018 0.000 0.913 264 D HN 0.097 nan 8.370 nan 0.000 0.523 265 T N 0.424 114.954 114.554 -0.041 0.000 2.794 265 T HA 0.470 4.814 4.350 -0.010 0.000 0.280 265 T C -0.010 174.662 174.700 -0.047 0.000 0.987 265 T CA -0.603 61.469 62.100 -0.047 0.000 0.993 265 T CB 1.583 70.407 68.868 -0.072 0.000 0.939 265 T HN -0.036 nan 8.240 nan 0.000 0.449 266 S N 2.750 118.436 115.700 -0.024 0.000 2.536 266 S HA 0.680 5.144 4.470 -0.010 0.000 0.271 266 S C -1.148 173.437 174.600 -0.026 0.000 1.134 266 S CA -1.029 57.158 58.200 -0.022 0.000 0.897 266 S CB 1.147 64.349 63.200 0.004 0.000 1.094 266 S HN 0.430 nan 8.310 nan 0.000 0.473 267 I N 2.500 123.013 120.570 -0.094 0.000 2.354 267 I HA 0.481 4.645 4.170 -0.010 0.000 0.292 267 I C 0.074 176.101 176.117 -0.150 0.000 0.989 267 I CA -0.415 60.809 61.300 -0.128 0.000 1.188 267 I CB 1.201 38.989 38.000 -0.353 0.000 1.342 267 I HN 0.725 nan 8.210 nan 0.000 0.457 268 S N 5.115 120.790 115.700 -0.042 0.000 2.509 268 S HA 0.695 5.159 4.470 -0.010 0.000 0.297 268 S C -0.221 174.201 174.600 -0.296 0.000 1.118 268 S CA -0.603 57.504 58.200 -0.155 0.000 1.074 268 S CB 2.421 65.680 63.200 0.099 0.000 1.038 268 S HN 0.321 nan 8.310 nan 0.000 0.498 269 V N 3.948 123.463 119.914 -0.665 0.000 2.444 269 V HA 0.556 4.670 4.120 -0.010 0.000 0.294 269 V C -1.311 174.324 176.094 -0.765 0.000 1.022 269 V CA -0.550 61.351 62.300 -0.666 0.000 0.850 269 V CB 0.690 32.100 31.823 -0.689 0.000 0.992 269 V HN 0.766 nan 8.190 nan 0.000 0.426 270 F N 2.305 122.083 119.950 -0.287 0.000 2.522 270 F HA 0.861 5.382 4.527 -0.010 0.000 0.324 270 F C 0.387 176.076 175.800 -0.186 0.000 1.077 270 F CA -0.578 57.313 58.000 -0.181 0.000 0.944 270 F CB 2.342 41.275 39.000 -0.112 0.000 1.175 270 F HN 0.459 nan 8.300 nan 0.000 0.468 271 T N -0.568 114.017 114.554 0.053 0.000 2.749 271 T HA 0.275 4.619 4.350 -0.010 0.000 0.310 271 T C -0.748 173.972 174.700 0.033 0.000 1.496 271 T CA -0.568 61.541 62.100 0.015 0.000 1.006 271 T CB 1.340 70.193 68.868 -0.025 0.000 1.457 271 T HN 0.687 nan 8.240 nan 0.000 0.497 272 D N 0.317 120.734 120.400 0.029 0.000 2.379 272 D HA 0.155 4.789 4.640 -0.010 0.000 0.208 272 D C 0.499 176.806 176.300 0.012 0.000 1.065 272 D CA 0.087 54.100 54.000 0.021 0.000 0.848 272 D CB 0.220 41.030 40.800 0.017 0.000 0.949 272 D HN 0.296 nan 8.370 nan 0.000 0.509 273 Q N 0.761 120.569 119.800 0.014 0.000 2.382 273 Q HA 0.220 4.554 4.340 -0.010 0.000 0.229 273 Q C -1.610 174.403 176.000 0.022 0.000 1.006 273 Q CA -1.281 54.531 55.803 0.016 0.000 0.916 273 Q CB 0.763 29.511 28.738 0.017 0.000 1.235 273 Q HN 0.106 nan 8.270 nan 0.000 0.512 274 P HA 0.029 nan 4.420 nan 0.000 0.252 274 P C -0.137 177.195 177.300 0.052 0.000 1.218 274 P CA 0.480 63.602 63.100 0.036 0.000 0.807 274 P CB 0.667 32.388 31.700 0.034 0.000 1.072 275 S N -0.611 115.124 115.700 0.059 0.000 2.627 275 S HA 0.684 5.148 4.470 -0.010 0.000 0.283 275 S C -0.944 173.720 174.600 0.108 0.000 1.127 275 S CA -0.857 57.398 58.200 0.093 0.000 0.863 275 S CB 1.378 64.631 63.200 0.090 0.000 1.121 275 S HN -0.125 nan 8.310 nan 0.000 0.479 276 I N 2.001 122.672 120.570 0.169 0.000 2.439 276 I HA 0.315 4.478 4.170 -0.010 0.000 0.283 276 I C -0.956 175.308 176.117 0.246 0.000 1.023 276 I CA -1.014 60.396 61.300 0.184 0.000 1.100 276 I CB 1.987 40.093 38.000 0.176 0.000 1.238 276 I HN 0.446 nan 8.210 nan 0.000 0.445 277 V N 7.431 127.445 119.914 0.166 0.000 2.415 277 V HA 0.221 4.335 4.120 -0.010 0.000 0.267 277 V C 0.410 176.587 176.094 0.137 0.000 1.042 277 V CA 0.142 62.537 62.300 0.158 0.000 1.000 277 V CB 0.657 32.516 31.823 0.060 0.000 1.015 277 V HN 0.474 nan 8.190 nan 0.000 0.478 278 I N 6.236 126.954 120.570 0.246 0.000 2.321 278 I HA 0.400 4.564 4.170 -0.010 0.000 0.291 278 I C -0.721 175.504 176.117 0.179 0.000 0.998 278 I CA -0.264 61.102 61.300 0.110 0.000 1.227 278 I CB 1.221 39.267 38.000 0.078 0.000 1.368 278 I HN 0.522 nan 8.210 nan 0.000 0.466 279 F N 5.798 125.661 119.950 -0.145 0.000 2.539 279 F HA 0.296 4.818 4.527 -0.009 0.000 0.328 279 F C 0.602 176.342 175.800 -0.101 0.000 1.148 279 F CA -1.139 56.795 58.000 -0.109 0.000 0.940 279 F CB 1.560 40.486 39.000 -0.124 0.000 1.194 279 F HN 0.406 nan 8.300 nan 0.000 0.438 280 T N 3.209 117.424 114.554 -0.567 0.000 3.332 280 T HA 0.486 4.830 4.350 -0.010 0.000 0.246 280 T C 0.747 174.914 174.700 -0.888 0.000 0.943 280 T CA 0.020 61.813 62.100 -0.512 0.000 0.922 280 T CB -0.690 68.125 68.868 -0.087 0.000 1.086 280 T HN 1.556 nan 8.240 nan 0.000 0.590 281 A N 1.612 123.367 122.820 -1.775 0.000 2.154 281 A HA -0.220 4.094 4.320 -0.010 0.000 0.274 281 A C 0.511 177.305 177.584 -1.317 0.000 1.373 281 A CA 0.606 51.636 52.037 -1.679 0.000 0.751 281 A CB -2.458 16.138 19.000 -0.674 0.000 1.149 281 A HN 0.856 nan 8.150 nan 0.000 0.337 282 N N 0.303 118.363 118.700 -1.067 0.000 3.115 282 N HA 0.356 5.090 4.740 -0.010 0.000 0.305 282 N C 0.245 175.618 175.510 -0.228 0.000 1.305 282 N CA -0.024 52.609 53.050 -0.696 0.000 1.154 282 N CB -0.340 38.072 38.487 -0.124 0.000 1.454 282 N HN 0.683 nan 8.380 nan 0.000 0.551 283 F N 0.562 120.525 119.950 0.023 0.000 2.795 283 F HA 0.120 4.641 4.527 -0.010 0.000 0.303 283 F C 2.083 177.971 175.800 0.148 0.000 1.186 283 F CA -0.446 57.628 58.000 0.124 0.000 1.415 283 F CB -0.628 38.420 39.000 0.080 0.000 1.106 283 F HN 0.266 nan 8.300 nan 0.000 0.558 284 G N 1.821 110.859 108.800 0.397 0.000 2.632 284 G HA2 -0.441 3.513 3.960 -0.010 0.000 0.322 284 G HA3 -0.441 3.513 3.960 -0.010 0.000 0.322 284 G C 0.391 175.332 174.900 0.068 0.000 1.326 284 G CA 0.966 46.087 45.100 0.036 0.000 0.986 284 G HN 0.463 nan 8.290 nan 0.000 0.541 285 D N 0.554 120.971 120.400 0.027 0.000 2.349 285 D HA 0.239 4.873 4.640 -0.010 0.000 0.224 285 D C 2.142 178.467 176.300 0.042 0.000 1.029 285 D CA 0.331 54.347 54.000 0.028 0.000 0.879 285 D CB 0.153 40.954 40.800 0.002 0.000 0.906 285 D HN 0.347 nan 8.370 nan 0.000 0.528 286 L N 1.539 122.805 121.223 0.071 0.000 2.103 286 L HA -0.114 4.220 4.340 -0.010 0.000 0.215 286 L C 1.762 178.641 176.870 0.015 0.000 1.080 286 L CA 2.024 56.890 54.840 0.043 0.000 0.764 286 L CB -1.073 41.024 42.059 0.064 0.000 0.890 286 L HN 0.325 nan 8.230 nan 0.000 0.435 287 G N -0.471 108.354 108.800 0.042 0.000 2.305 287 G HA2 -0.320 3.634 3.960 -0.010 0.000 0.287 287 G HA3 -0.320 3.634 3.960 -0.010 0.000 0.287 287 G C 0.543 175.449 174.900 0.011 0.000 1.036 287 G CA 0.572 45.692 45.100 0.033 0.000 0.887 287 G HN 0.550 nan 8.290 nan 0.000 0.505 288 T N 0.350 114.904 114.554 0.000 0.000 2.849 288 T HA 0.195 4.539 4.350 -0.010 0.000 0.289 288 T C 0.790 175.491 174.700 0.003 0.000 1.010 288 T CA 0.099 62.169 62.100 -0.051 0.000 1.161 288 T CB 0.700 69.539 68.868 -0.050 0.000 0.989 288 T HN 0.269 nan 8.240 nan 0.000 0.523 289 L N 4.788 125.940 121.223 -0.118 0.000 2.313 289 L HA 0.311 4.645 4.340 -0.010 0.000 0.282 289 L C -0.528 176.263 176.870 -0.132 0.000 1.092 289 L CA 0.154 54.948 54.840 -0.076 0.000 0.831 289 L CB -0.123 41.866 42.059 -0.117 0.000 1.159 289 L HN 0.580 nan 8.230 nan 0.000 0.442 290 Y N 3.865 124.148 120.300 -0.028 0.000 2.328 290 Y HA 0.336 4.880 4.550 -0.010 0.000 0.333 290 Y C 0.250 176.038 175.900 -0.185 0.000 0.958 290 Y CA -0.663 57.343 58.100 -0.156 0.000 1.167 290 Y CB 0.680 38.983 38.460 -0.262 0.000 1.151 290 Y HN 0.616 nan 8.280 nan 0.000 0.470 291 H N 2.619 121.759 119.070 0.116 0.000 2.820 291 H HA -0.197 4.353 4.556 -0.010 0.000 0.295 291 H C 0.395 175.758 175.328 0.058 0.000 1.187 291 H CA 1.001 57.090 56.048 0.069 0.000 1.144 291 H CB -1.115 28.675 29.762 0.047 0.000 1.354 291 H HN 0.862 nan 8.280 nan 0.000 0.395 292 E N -1.989 118.263 120.200 0.087 0.000 4.028 292 E HA -0.171 4.173 4.350 -0.010 0.000 0.343 292 E C 0.047 176.683 176.600 0.060 0.000 0.700 292 E CA 1.104 57.536 56.400 0.054 0.000 1.288 292 E CB -0.686 29.050 29.700 0.061 0.000 1.677 292 E HN 0.630 nan 8.360 nan 0.000 0.424 293 K N 1.132 121.588 120.400 0.093 0.000 2.235 293 K HA 0.343 4.657 4.320 -0.010 0.000 0.266 293 K C 0.173 176.830 176.600 0.095 0.000 0.980 293 K CA -0.555 55.787 56.287 0.092 0.000 0.849 293 K CB 1.441 34.007 32.500 0.111 0.000 1.098 293 K HN -0.094 nan 8.250 nan 0.000 0.445 294 K N 2.705 123.145 120.400 0.067 0.000 2.402 294 K HA -0.025 4.289 4.320 -0.010 0.000 0.285 294 K C 0.278 176.927 176.600 0.082 0.000 1.054 294 K CA 0.116 56.441 56.287 0.064 0.000 1.001 294 K CB 0.569 33.092 32.500 0.038 0.000 0.946 294 K HN 0.447 nan 8.250 nan 0.000 0.473 295 Q N 2.967 122.840 119.800 0.122 0.000 2.337 295 Q HA 0.075 4.409 4.340 -0.010 0.000 0.270 295 Q C -0.192 175.846 176.000 0.064 0.000 1.002 295 Q CA -0.557 55.298 55.803 0.087 0.000 0.888 295 Q CB 0.785 29.603 28.738 0.132 0.000 1.222 295 Q HN 0.475 nan 8.270 nan 0.000 0.400 296 V N 1.630 121.563 119.914 0.031 0.000 2.904 296 V HA 0.244 4.358 4.120 -0.010 0.000 0.305 296 V C -0.003 176.096 176.094 0.008 0.000 1.067 296 V CA -0.797 61.524 62.300 0.036 0.000 1.044 296 V CB 1.056 32.900 31.823 0.036 0.000 1.050 296 V HN 0.926 nan 8.190 nan 0.000 0.475 297 H N 2.362 121.364 119.070 -0.114 0.000 3.064 297 H HA 0.113 4.663 4.556 -0.010 0.000 0.329 297 H C 0.672 175.774 175.328 -0.376 0.000 1.020 297 H CA 1.697 57.564 56.048 -0.302 0.000 1.402 297 H CB -0.549 28.996 29.762 -0.362 0.000 1.379 297 H HN 1.050 nan 8.280 nan 0.000 0.594 298 H N 0.529 119.175 119.070 -0.706 0.000 2.936 298 H HA -0.160 4.390 4.556 -0.010 0.000 0.276 298 H C 1.423 176.536 175.328 -0.357 0.000 1.216 298 H CA 0.368 56.004 56.048 -0.687 0.000 1.132 298 H CB -1.307 27.887 29.762 -0.946 0.000 1.303 298 H HN 0.827 nan 8.280 nan 0.000 0.370 299 G N -0.013 108.670 108.800 -0.194 0.000 3.026 299 G HA2 0.427 4.381 3.960 -0.010 0.000 0.208 299 G HA3 0.427 4.381 3.960 -0.010 0.000 0.208 299 G C 0.753 175.554 174.900 -0.166 0.000 1.169 299 G CA 0.567 45.587 45.100 -0.133 0.000 0.788 299 G HN 0.673 nan 8.290 nan 0.000 0.533 300 G N -0.919 107.788 108.800 -0.155 0.000 2.550 300 G HA2 0.530 4.484 3.960 -0.010 0.000 0.293 300 G HA3 0.530 4.484 3.960 -0.010 0.000 0.293 300 G C -1.968 172.908 174.900 -0.041 0.000 1.402 300 G CA -0.648 44.424 45.100 -0.047 0.000 0.784 300 G HN 0.526 nan 8.290 nan 0.000 0.482 301 I N 0.501 121.079 120.570 0.013 0.000 2.710 301 I HA 0.596 4.760 4.170 -0.010 0.000 0.290 301 I C -0.223 175.709 176.117 -0.310 0.000 1.318 301 I CA -0.538 60.635 61.300 -0.211 0.000 1.045 301 I CB 2.210 40.033 38.000 -0.296 0.000 1.307 301 I HN 0.891 nan 8.210 nan 0.000 0.424 302 T N 2.703 116.965 114.554 -0.487 0.000 2.948 302 T HA 0.616 4.959 4.350 -0.010 0.000 0.285 302 T C -0.657 173.726 174.700 -0.529 0.000 1.019 302 T CA -0.438 61.389 62.100 -0.455 0.000 1.013 302 T CB 1.469 69.998 68.868 -0.564 0.000 1.117 302 T HN 0.369 nan 8.240 nan 0.000 0.533 303 F N 0.632 120.650 119.950 0.113 0.000 2.660 303 F HA 0.325 4.845 4.527 -0.010 0.000 0.352 303 F C 0.012 175.889 175.800 0.127 0.000 1.257 303 F CA -0.937 57.153 58.000 0.150 0.000 1.200 303 F CB 0.915 40.100 39.000 0.308 0.000 1.473 303 F HN 0.590 nan 8.300 nan 0.000 0.561 304 E N 1.507 121.784 120.200 0.128 0.000 1.996 304 E HA 0.224 4.568 4.350 -0.010 0.000 0.280 304 E C -0.679 175.975 176.600 0.091 0.000 1.092 304 E CA -0.451 55.991 56.400 0.070 0.000 0.862 304 E CB 0.487 30.139 29.700 -0.080 0.000 1.066 304 E HN 0.335 nan 8.360 nan 0.000 0.396 305 C N 4.740 124.108 119.300 0.113 0.000 2.540 305 C HA 0.172 4.626 4.460 -0.010 0.000 0.377 305 C C 0.384 175.387 174.990 0.022 0.000 1.274 305 C CA -0.263 58.797 59.018 0.069 0.000 1.718 305 C CB -1.833 25.940 27.740 0.056 0.000 2.391 305 C HN 0.800 nan 8.230 nan 0.000 0.565 306 Q N 1.719 121.530 119.800 0.018 0.000 2.832 306 Q HA 0.590 4.924 4.340 -0.010 0.000 0.329 306 Q C -1.627 174.382 176.000 0.015 0.000 0.816 306 Q CA -0.920 54.878 55.803 -0.008 0.000 0.804 306 Q CB 0.776 29.494 28.738 -0.035 0.000 1.376 306 Q HN 0.203 nan 8.270 nan 0.000 0.503 307 V N 1.792 121.714 119.914 0.014 0.000 2.583 307 V HA 0.241 4.355 4.120 -0.010 0.000 0.287 307 V C 0.359 176.462 176.094 0.016 0.000 1.051 307 V CA -0.120 62.194 62.300 0.024 0.000 1.010 307 V CB 1.324 33.166 31.823 0.032 0.000 0.988 307 V HN 0.741 nan 8.190 nan 0.000 0.478 308 S N 7.031 122.744 115.700 0.021 0.000 2.558 308 S HA 0.124 4.588 4.470 -0.010 0.000 0.293 308 S C -1.898 172.701 174.600 -0.002 0.000 1.292 308 S CA -0.757 57.452 58.200 0.015 0.000 1.063 308 S CB 0.446 63.655 63.200 0.016 0.000 0.831 308 S HN 0.643 nan 8.310 nan 0.000 0.499 309 P HA 0.272 nan 4.420 nan 0.000 0.271 309 P C 1.071 178.354 177.300 -0.030 0.000 1.244 309 P CA 0.730 63.816 63.100 -0.024 0.000 0.793 309 P CB -0.060 31.616 31.700 -0.041 0.000 0.984 310 G N -0.076 108.704 108.800 -0.032 0.000 2.225 310 G HA2 -0.338 3.616 3.960 -0.010 0.000 0.254 310 G HA3 -0.338 3.616 3.960 -0.010 0.000 0.254 310 G C 1.289 176.175 174.900 -0.023 0.000 0.988 310 G CA 0.751 45.831 45.100 -0.034 0.000 0.625 310 G HN 0.615 nan 8.290 nan 0.000 0.527 311 S N 0.591 116.283 115.700 -0.014 0.000 2.428 311 S HA -0.214 4.250 4.470 -0.010 0.000 0.240 311 S C 1.712 176.309 174.600 -0.004 0.000 1.036 311 S CA 2.211 60.408 58.200 -0.005 0.000 1.009 311 S CB -0.346 62.857 63.200 0.005 0.000 0.803 311 S HN 0.677 nan 8.310 nan 0.000 0.486 312 E N 1.277 121.474 120.200 -0.006 0.000 2.110 312 E HA -0.111 4.233 4.350 -0.010 0.000 0.193 312 E C 2.086 178.683 176.600 -0.006 0.000 0.988 312 E CA 1.421 57.819 56.400 -0.003 0.000 0.804 312 E CB -0.229 29.468 29.700 -0.005 0.000 0.745 312 E HN 0.584 nan 8.360 nan 0.000 0.458 313 Q N -0.766 119.026 119.800 -0.013 0.000 2.317 313 Q HA 0.318 4.652 4.340 -0.010 0.000 0.220 313 Q C -0.058 175.932 176.000 -0.017 0.000 0.873 313 Q CA 0.353 56.147 55.803 -0.016 0.000 0.936 313 Q CB 1.062 29.786 28.738 -0.023 0.000 1.105 313 Q HN 0.203 nan 8.270 nan 0.000 0.520 314 I N 0.362 120.922 120.570 -0.017 0.000 2.867 314 I HA 0.215 4.379 4.170 -0.010 0.000 0.282 314 I C -2.081 174.030 176.117 -0.010 0.000 1.437 314 I CA -1.627 59.663 61.300 -0.018 0.000 0.918 314 I CB 1.636 39.619 38.000 -0.029 0.000 1.612 314 I HN -0.141 nan 8.210 nan 0.000 0.592 315 P HA -0.236 nan 4.420 nan 0.000 0.218 315 P C 1.375 178.677 177.300 0.004 0.000 1.146 315 P CA 1.365 64.467 63.100 0.003 0.000 0.820 315 P CB 0.335 32.038 31.700 0.005 0.000 0.778 316 E N -0.286 119.914 120.200 0.000 0.000 2.219 316 E HA -0.167 4.177 4.350 -0.010 0.000 0.198 316 E C 1.666 178.269 176.600 0.005 0.000 0.998 316 E CA 0.670 57.071 56.400 0.002 0.000 0.818 316 E CB -0.560 29.139 29.700 -0.002 0.000 0.741 316 E HN 0.240 nan 8.360 nan 0.000 0.477 317 L N -0.482 120.743 121.223 0.002 0.000 2.456 317 L HA 0.055 4.389 4.340 -0.010 0.000 0.224 317 L C 1.216 178.094 176.870 0.014 0.000 1.148 317 L CA 0.464 55.307 54.840 0.006 0.000 0.825 317 L CB -0.470 41.588 42.059 -0.002 0.000 0.937 317 L HN 0.282 nan 8.230 nan 0.000 0.450 318 G N -0.546 108.263 108.800 0.016 0.000 2.343 318 G HA2 -0.135 3.819 3.960 -0.010 0.000 0.562 318 G HA3 -0.135 3.819 3.960 -0.010 0.000 0.562 318 G C -1.779 173.137 174.900 0.026 0.000 1.269 318 G CA -0.721 44.393 45.100 0.023 0.000 1.011 318 G HN -0.004 nan 8.290 nan 0.000 0.498 319 D N -0.483 119.938 120.400 0.035 0.000 2.593 319 D HA 0.565 5.199 4.640 -0.010 0.000 0.251 319 D C 0.879 177.213 176.300 0.056 0.000 1.140 319 D CA -0.575 53.449 54.000 0.040 0.000 0.855 319 D CB 1.728 42.551 40.800 0.039 0.000 1.267 319 D HN 0.296 nan 8.370 nan 0.000 0.532 320 I N 1.883 122.485 120.570 0.052 0.000 3.793 320 I HA -0.064 4.100 4.170 -0.010 0.000 0.315 320 I C 1.311 177.475 176.117 0.078 0.000 1.275 320 I CA 0.123 61.461 61.300 0.064 0.000 1.214 320 I CB 0.211 38.234 38.000 0.038 0.000 1.018 320 I HN 0.241 nan 8.210 nan 0.000 0.439 321 S N 1.571 117.311 115.700 0.067 0.000 2.584 321 S HA 0.296 4.760 4.470 -0.010 0.000 0.270 321 S C -0.533 174.121 174.600 0.090 0.000 1.346 321 S CA -0.372 57.866 58.200 0.063 0.000 1.018 321 S CB 1.269 64.493 63.200 0.040 0.000 0.899 321 S HN 0.187 nan 8.310 nan 0.000 0.542 322 L N 2.462 123.729 121.223 0.073 0.000 2.482 322 L HA 0.574 4.908 4.340 -0.010 0.000 0.269 322 L C -1.182 175.710 176.870 0.037 0.000 0.967 322 L CA -0.492 54.395 54.840 0.077 0.000 0.851 322 L CB 1.713 43.823 42.059 0.086 0.000 1.242 322 L HN 0.622 nan 8.230 nan 0.000 0.404 323 K N 3.978 124.400 120.400 0.036 0.000 2.249 323 K HA 0.584 4.898 4.320 -0.010 0.000 0.280 323 K C 0.106 176.713 176.600 0.012 0.000 1.033 323 K CA -0.093 56.207 56.287 0.021 0.000 0.946 323 K CB 1.315 33.830 32.500 0.024 0.000 1.005 323 K HN 0.827 nan 8.250 nan 0.000 0.469 324 A N 1.412 124.235 122.820 0.005 0.000 2.598 324 A HA 0.283 4.596 4.320 -0.010 0.000 0.239 324 A C 1.425 179.010 177.584 0.002 0.000 1.032 324 A CA 1.346 53.382 52.037 -0.001 0.000 0.760 324 A CB -0.803 18.199 19.000 0.003 0.000 0.946 324 A HN 0.970 nan 8.150 nan 0.000 0.512 325 G N 1.744 110.541 108.800 -0.004 0.000 2.383 325 G HA2 -0.237 3.717 3.960 -0.010 0.000 0.229 325 G HA3 -0.237 3.717 3.960 -0.010 0.000 0.229 325 G C 0.220 175.123 174.900 0.005 0.000 1.089 325 G CA 0.530 45.630 45.100 0.000 0.000 0.640 325 G HN 0.919 nan 8.290 nan 0.000 0.510 326 E N 0.965 121.172 120.200 0.012 0.000 2.373 326 E HA 0.448 4.792 4.350 -0.010 0.000 0.263 326 E C 0.187 176.804 176.600 0.028 0.000 1.073 326 E CA -0.277 56.136 56.400 0.023 0.000 0.894 326 E CB 0.850 30.570 29.700 0.033 0.000 1.008 326 E HN 0.286 nan 8.360 nan 0.000 0.420 327 K N 3.169 123.589 120.400 0.033 0.000 2.262 327 K HA 0.086 4.400 4.320 -0.010 0.000 0.282 327 K C -1.316 175.324 176.600 0.066 0.000 1.066 327 K CA -0.312 56.000 56.287 0.041 0.000 0.901 327 K CB 0.398 32.917 32.500 0.031 0.000 1.089 327 K HN 0.453 nan 8.250 nan 0.000 0.476 328 Y N 3.503 123.780 120.300 -0.038 0.000 2.301 328 Y HA 0.195 4.739 4.550 -0.010 0.000 0.325 328 Y C -0.629 175.275 175.900 0.007 0.000 1.203 328 Y CA 0.134 58.230 58.100 -0.007 0.000 1.255 328 Y CB 1.020 39.470 38.460 -0.016 0.000 1.232 328 Y HN 0.565 nan 8.280 nan 0.000 0.501 329 Q N 3.489 122.829 119.800 -0.767 0.000 2.391 329 Q HA 0.751 5.085 4.340 -0.010 0.000 0.279 329 Q C -1.953 173.649 176.000 -0.664 0.000 1.028 329 Q CA -1.136 54.375 55.803 -0.487 0.000 0.836 329 Q CB 2.439 31.086 28.738 -0.151 0.000 1.414 329 Q HN 0.876 nan 8.270 nan 0.000 0.397 330 A N 1.102 123.748 122.820 -0.290 0.000 2.566 330 A HA 0.809 5.123 4.320 -0.010 0.000 0.297 330 A C -1.277 176.401 177.584 0.156 0.000 1.059 330 A CA -0.430 51.554 52.037 -0.088 0.000 0.691 330 A CB 2.220 21.177 19.000 -0.071 0.000 1.282 330 A HN 0.444 nan 8.150 nan 0.000 0.401 331 T N 1.704 116.356 114.554 0.163 0.000 2.879 331 T HA 0.736 5.080 4.350 -0.010 0.000 0.290 331 T C -0.707 174.067 174.700 0.124 0.000 0.993 331 T CA -0.185 62.036 62.100 0.202 0.000 0.975 331 T CB 1.676 70.656 68.868 0.186 0.000 0.981 331 T HN 0.696 nan 8.240 nan 0.000 0.439 332 T N 3.264 117.874 114.554 0.094 0.000 2.912 332 T HA 0.695 5.039 4.350 -0.010 0.000 0.299 332 T C -0.837 173.792 174.700 -0.119 0.000 1.052 332 T CA -0.483 61.615 62.100 -0.005 0.000 0.996 332 T CB 1.005 69.896 68.868 0.038 0.000 1.070 332 T HN 0.427 nan 8.240 nan 0.000 0.465 333 I N 2.388 122.845 120.570 -0.189 0.000 2.545 333 I HA 0.439 4.603 4.170 -0.010 0.000 0.292 333 I C -1.413 174.525 176.117 -0.299 0.000 1.040 333 I CA -0.952 60.257 61.300 -0.151 0.000 1.068 333 I CB 1.931 39.940 38.000 0.016 0.000 1.251 333 I HN 0.591 nan 8.210 nan 0.000 0.424 334 Y N 3.878 124.215 120.300 0.062 0.000 2.356 334 Y HA 0.456 5.000 4.550 -0.010 0.000 0.334 334 Y C 0.364 176.555 175.900 0.485 0.000 0.958 334 Y CA -0.735 57.540 58.100 0.292 0.000 1.196 334 Y CB 1.765 40.527 38.460 0.504 0.000 1.137 334 Y HN 0.484 nan 8.280 nan 0.000 0.485 335 S N 4.000 119.990 115.700 0.484 0.000 2.454 335 S HA 0.625 5.089 4.470 -0.010 0.000 0.306 335 S C -1.175 173.461 174.600 0.061 0.000 1.100 335 S CA -0.812 57.584 58.200 0.328 0.000 1.087 335 S CB 1.366 64.713 63.200 0.245 0.000 1.019 335 S HN 0.562 nan 8.310 nan 0.000 0.480 336 L N 4.861 126.113 121.223 0.048 0.000 2.264 336 L HA 0.552 4.886 4.340 -0.010 0.000 0.289 336 L C -0.846 175.801 176.870 -0.370 0.000 1.044 336 L CA 0.173 54.939 54.840 -0.123 0.000 0.807 336 L CB 0.146 42.220 42.059 0.025 0.000 1.192 336 L HN 0.810 nan 8.230 nan 0.000 0.425 337 H N 3.074 122.186 119.070 0.071 0.000 2.622 337 H HA 0.537 5.087 4.556 -0.010 0.000 0.363 337 H C -0.737 174.595 175.328 0.008 0.000 1.151 337 H CA -0.763 55.313 56.048 0.046 0.000 1.184 337 H CB 2.088 31.877 29.762 0.045 0.000 1.643 337 H HN 0.472 nan 8.280 nan 0.000 0.531 338 T N 3.202 117.838 114.554 0.137 0.000 3.133 338 T HA 0.181 4.525 4.350 -0.010 0.000 0.368 338 T C 0.066 174.799 174.700 0.055 0.000 1.190 338 T CA -0.850 61.286 62.100 0.059 0.000 1.282 338 T CB 0.481 69.365 68.868 0.027 0.000 1.042 338 T HN 0.558 nan 8.240 nan 0.000 0.536 339 K N 0.000 120.427 120.400 0.045 0.000 2.780 339 K HA 0.000 4.314 4.320 -0.010 0.000 0.191 339 K CA 0.000 56.300 56.287 0.023 0.000 0.838 339 K CB 0.000 32.507 32.500 0.011 0.000 1.064 339 K HN 0.000 nan 8.250 nan 0.000 0.543