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 3hpt_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVGGQEcKDG EcPWQALLIN EENEGFcGGT ILSEFYILTA AHcLYAKRFK DATA SEQUENCE VRVGDRNTEQ EEGGEAVHEV EVVIKHNRFT KETYDFDIAV LRLKTPITFR DATA SEQUENCE MNVAPACLER DWAESMTQKT GIVSGFGRTH XEXGRQSTRL KMLEVPYVDR DATA SEQUENCE NScKLSSSFI ITQNMFcAGT KQEDAcQGDS GGPHVTRFKD TYFVTGIVSW DATA SEQUENCE GEGXcARGKY GIYTKVTAFL KWIDRSMKTR GLP 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.138 176.117 0.034 0.000 1.063 16 I CA 0.000 61.316 61.300 0.026 0.000 1.566 16 I CB 0.000 38.004 38.000 0.006 0.000 1.214 17 V N 5.462 125.399 119.914 0.038 0.000 2.432 17 V HA 0.770 4.890 4.120 0.001 0.000 0.271 17 V C 1.069 177.191 176.094 0.047 0.000 1.046 17 V CA 0.999 63.330 62.300 0.052 0.000 0.945 17 V CB 0.540 32.392 31.823 0.048 0.000 0.992 17 V HN 1.177 nan 8.190 nan 0.000 0.471 18 G N 4.002 112.830 108.800 0.046 0.000 2.525 18 G HA2 0.309 4.269 3.960 0.001 0.000 0.248 18 G HA3 0.309 4.269 3.960 0.001 0.000 0.248 18 G C 0.584 175.498 174.900 0.022 0.000 1.238 18 G CA -0.326 44.795 45.100 0.035 0.000 0.926 18 G HN 2.327 nan 8.290 nan 0.000 0.574 19 G N -1.529 107.282 108.800 0.018 0.000 2.641 19 G HA2 0.251 4.212 3.960 0.001 0.000 0.254 19 G HA3 0.251 4.212 3.960 0.001 0.000 0.254 19 G C -0.120 174.780 174.900 -0.001 0.000 1.315 19 G CA 1.512 46.617 45.100 0.008 0.000 0.907 19 G HN 1.841 nan 8.290 nan 0.000 0.572 20 Q N -0.602 119.189 119.800 -0.014 0.000 2.495 20 Q HA 0.575 4.916 4.340 0.001 0.000 0.287 20 Q C -0.657 175.318 176.000 -0.042 0.000 1.078 20 Q CA -0.912 54.878 55.803 -0.021 0.000 0.793 20 Q CB 1.996 30.723 28.738 -0.019 0.000 1.459 20 Q HN 0.683 nan 8.270 nan 0.000 0.422 21 E N 0.475 120.649 120.200 -0.043 0.000 2.414 21 E HA 0.060 4.411 4.350 0.001 0.000 0.263 21 E C -0.715 175.837 176.600 -0.080 0.000 1.000 21 E CA -0.158 56.203 56.400 -0.064 0.000 0.914 21 E CB 0.513 30.185 29.700 -0.046 0.000 0.948 21 E HN 0.394 nan 8.360 nan 0.000 0.444 22 c N 3.616 122.145 118.600 -0.117 0.000 2.648 22 c HA 0.051 4.621 4.570 0.001 0.000 0.419 22 c C 0.925 174.948 174.090 -0.111 0.000 1.352 22 c CA -0.609 55.640 56.329 -0.133 0.000 1.816 22 c CB -0.414 41.981 42.510 -0.192 0.000 2.598 22 c HN 0.505 nan 8.230 nan 0.000 0.598 23 K N 1.453 121.794 120.400 -0.099 0.000 2.120 23 K HA 0.108 4.428 4.320 0.001 0.000 0.245 23 K C 0.057 176.597 176.600 -0.100 0.000 1.024 23 K CA -0.615 55.624 56.287 -0.081 0.000 0.906 23 K CB 0.402 32.864 32.500 -0.063 0.000 1.051 23 K HN 0.750 nan 8.250 nan 0.000 0.491 24 D N 0.498 120.852 120.400 -0.078 0.000 2.581 24 D HA 0.115 4.756 4.640 0.001 0.000 0.238 24 D C 1.297 177.533 176.300 -0.107 0.000 1.145 24 D CA 2.109 56.060 54.000 -0.082 0.000 0.866 24 D CB 0.168 40.936 40.800 -0.054 0.000 1.151 24 D HN 0.783 nan 8.370 nan 0.000 0.500 25 G N 3.340 112.055 108.800 -0.143 0.000 2.205 25 G HA2 -0.380 3.581 3.960 0.001 0.000 0.261 25 G HA3 -0.380 3.581 3.960 0.001 0.000 0.261 25 G C 1.007 175.742 174.900 -0.276 0.000 0.980 25 G CA 0.633 45.623 45.100 -0.183 0.000 0.632 25 G HN 0.573 nan 8.290 nan 0.000 0.533 26 E N -0.896 119.141 120.200 -0.272 0.000 2.170 26 E HA 0.106 4.456 4.350 0.001 0.000 0.191 26 E C 0.845 177.129 176.600 -0.526 0.000 0.981 26 E CA 1.128 57.337 56.400 -0.318 0.000 0.830 26 E CB -0.008 29.569 29.700 -0.205 0.000 0.775 26 E HN 0.516 nan 8.360 nan 0.000 0.470 27 c N 1.986 120.251 118.600 -0.558 0.000 2.987 27 c HA 0.317 4.887 4.570 0.001 0.000 0.262 27 c C -1.789 171.757 174.090 -0.906 0.000 1.531 27 c CA -1.061 54.815 56.329 -0.754 0.000 1.571 27 c CB 0.309 42.572 42.510 -0.412 0.000 2.381 27 c HN 0.371 nan 8.230 nan 0.000 0.519 28 P HA -0.033 nan 4.420 nan 0.000 0.231 28 P C 0.848 177.881 177.300 -0.445 0.000 1.168 28 P CA 0.974 63.665 63.100 -0.681 0.000 0.779 28 P CB -0.009 31.337 31.700 -0.590 0.000 0.844 29 W N -0.545 120.703 121.300 -0.086 0.000 3.047 29 W HA 0.335 4.996 4.660 0.002 0.000 0.250 29 W C 0.687 177.201 176.519 -0.007 0.000 1.314 29 W CA -0.557 56.756 57.345 -0.054 0.000 1.540 29 W CB -1.629 27.797 29.460 -0.057 0.000 1.127 29 W HN -0.128 nan 8.180 nan 0.000 0.679 30 Q N 2.443 122.270 119.800 0.045 0.000 2.263 30 Q HA 0.364 4.704 4.340 0.001 0.000 0.289 30 Q C -0.204 175.877 176.000 0.136 0.000 1.061 30 Q CA 0.459 56.324 55.803 0.103 0.000 0.927 30 Q CB 0.690 29.431 28.738 0.004 0.000 1.154 30 Q HN 0.275 nan 8.270 nan 0.000 0.378 31 A N 3.906 126.819 122.820 0.154 0.000 2.350 31 A HA 0.791 5.112 4.320 0.001 0.000 0.318 31 A C -1.700 175.960 177.584 0.126 0.000 1.132 31 A CA -0.767 51.347 52.037 0.129 0.000 0.811 31 A CB 1.276 20.334 19.000 0.098 0.000 1.313 31 A HN 0.689 nan 8.150 nan 0.000 0.454 32 L N 1.023 122.276 121.223 0.050 0.000 2.381 32 L HA 0.570 4.910 4.340 0.001 0.000 0.274 32 L C -1.245 175.557 176.870 -0.114 0.000 0.988 32 L CA -0.262 54.541 54.840 -0.063 0.000 0.824 32 L CB 1.458 43.378 42.059 -0.233 0.000 1.263 32 L HN 0.612 nan 8.230 nan 0.000 0.410 33 L N 6.374 127.438 121.223 -0.266 0.000 2.281 33 L HA 0.467 4.807 4.340 0.001 0.000 0.285 33 L C -0.058 176.683 176.870 -0.214 0.000 1.074 33 L CA -0.459 54.190 54.840 -0.318 0.000 0.817 33 L CB 0.737 42.295 42.059 -0.836 0.000 1.168 33 L HN 0.626 nan 8.230 nan 0.000 0.434 34 I N 0.336 120.995 120.570 0.149 0.000 2.441 34 I HA 0.499 4.670 4.170 0.001 0.000 0.295 34 I C -0.164 176.214 176.117 0.436 0.000 0.994 34 I CA -0.872 60.582 61.300 0.256 0.000 1.144 34 I CB 1.639 39.703 38.000 0.108 0.000 1.314 34 I HN 0.552 nan 8.210 nan 0.000 0.445 35 N N 3.421 122.343 118.700 0.370 0.000 2.431 35 N HA 0.154 4.894 4.740 0.001 0.000 0.289 35 N C 0.447 176.017 175.510 0.100 0.000 1.277 35 N CA -0.370 52.781 53.050 0.169 0.000 0.972 35 N CB 0.204 38.641 38.487 -0.082 0.000 1.143 35 N HN 0.654 nan 8.380 nan 0.000 0.578 36 E N -0.589 119.634 120.200 0.038 0.000 2.209 36 E HA -0.164 4.186 4.350 0.001 0.000 0.196 36 E C 0.324 176.937 176.600 0.020 0.000 0.993 36 E CA 1.408 57.822 56.400 0.022 0.000 0.819 36 E CB -0.343 29.357 29.700 -0.001 0.000 0.745 36 E HN 0.726 nan 8.360 nan 0.000 0.477 37 E N 0.305 120.518 120.200 0.021 0.000 2.403 37 E HA 0.133 4.483 4.350 0.001 0.000 0.188 37 E C -0.578 176.039 176.600 0.028 0.000 1.056 37 E CA -0.185 56.226 56.400 0.019 0.000 0.892 37 E CB -0.392 29.317 29.700 0.013 0.000 1.049 37 E HN 0.285 nan 8.360 nan 0.000 0.465 38 N N 1.757 120.482 118.700 0.041 0.000 2.708 38 N HA -0.229 4.512 4.740 0.001 0.000 0.249 38 N C -0.593 174.939 175.510 0.036 0.000 1.097 38 N CA 0.556 53.629 53.050 0.039 0.000 0.710 38 N CB -0.687 37.810 38.487 0.017 0.000 1.032 38 N HN 0.295 nan 8.380 nan 0.000 0.551 39 E N 0.182 120.421 120.200 0.066 0.000 2.166 39 E HA 0.450 4.801 4.350 0.001 0.000 0.275 39 E C 0.434 177.111 176.600 0.127 0.000 0.941 39 E CA -0.661 55.780 56.400 0.069 0.000 0.784 39 E CB 0.945 30.687 29.700 0.071 0.000 1.115 39 E HN 0.311 nan 8.360 nan 0.000 0.399 40 G N 2.971 111.799 108.800 0.048 0.000 2.380 40 G HA2 0.238 4.199 3.960 0.001 0.000 0.262 40 G HA3 0.238 4.199 3.960 0.001 0.000 0.262 40 G C 0.005 174.972 174.900 0.112 0.000 1.243 40 G CA -0.201 44.901 45.100 0.003 0.000 0.865 40 G HN 0.649 nan 8.290 nan 0.000 0.513 41 F N -0.608 119.321 119.950 -0.034 0.000 2.831 41 F HA 0.583 5.110 4.527 0.001 0.000 0.334 41 F C 0.207 175.996 175.800 -0.020 0.000 1.071 41 F CA -1.205 56.785 58.000 -0.018 0.000 1.172 41 F CB 0.277 39.262 39.000 -0.024 0.000 1.054 41 F HN 0.494 nan 8.300 nan 0.000 0.572 42 c N 0.593 118.813 118.600 -0.633 0.000 3.312 42 c HA 0.748 5.319 4.570 0.001 0.000 0.332 42 c C 0.647 174.540 174.090 -0.328 0.000 1.340 42 c CA -0.562 55.496 56.329 -0.451 0.000 1.265 42 c CB 1.151 43.279 42.510 -0.637 0.000 1.563 42 c HN 0.683 nan 8.230 nan 0.000 0.471 43 G N 0.058 108.771 108.800 -0.145 0.000 2.557 43 G HA2 0.786 4.747 3.960 0.001 0.000 0.302 43 G HA3 0.786 4.747 3.960 0.001 0.000 0.302 43 G C -0.251 174.613 174.900 -0.059 0.000 1.311 43 G CA 0.229 45.309 45.100 -0.033 0.000 1.030 43 G HN 1.374 nan 8.290 nan 0.000 0.509 44 G N -2.136 106.681 108.800 0.027 0.000 2.660 44 G HA2 0.556 4.517 3.960 0.001 0.000 0.290 44 G HA3 0.556 4.517 3.960 0.001 0.000 0.290 44 G C -1.313 173.657 174.900 0.117 0.000 1.432 44 G CA -0.398 44.731 45.100 0.049 0.000 0.807 44 G HN 0.663 nan 8.290 nan 0.000 0.485 45 T N 1.019 115.655 114.554 0.137 0.000 2.812 45 T HA 0.465 4.815 4.350 0.001 0.000 0.282 45 T C 0.223 175.029 174.700 0.176 0.000 0.990 45 T CA -0.207 62.000 62.100 0.179 0.000 0.960 45 T CB 1.281 70.244 68.868 0.158 0.000 0.948 45 T HN 0.418 nan 8.240 nan 0.000 0.438 46 I N 3.827 124.518 120.570 0.202 0.000 2.517 46 I HA 0.097 4.267 4.170 0.001 0.000 0.285 46 I C 1.020 177.242 176.117 0.175 0.000 1.106 46 I CA 0.091 61.503 61.300 0.187 0.000 1.402 46 I CB 0.568 38.677 38.000 0.182 0.000 1.399 46 I HN 0.599 nan 8.210 nan 0.000 0.535 47 L N 5.116 126.455 121.223 0.193 0.000 2.537 47 L HA 0.182 4.523 4.340 0.001 0.000 0.224 47 L C 0.755 177.756 176.870 0.218 0.000 1.065 47 L CA 0.229 55.175 54.840 0.176 0.000 0.860 47 L CB 0.017 42.186 42.059 0.183 0.000 1.086 47 L HN 0.832 nan 8.230 nan 0.000 0.482 48 S N -2.533 113.352 115.700 0.307 0.000 2.694 48 S HA 0.181 4.652 4.470 0.001 0.000 0.273 48 S C 0.131 174.963 174.600 0.387 0.000 1.180 48 S CA -0.701 57.746 58.200 0.412 0.000 0.864 48 S CB 1.212 64.637 63.200 0.374 0.000 1.198 48 S HN -0.063 nan 8.310 nan 0.000 0.499 49 E N 0.237 120.570 120.200 0.222 0.000 2.160 49 E HA 0.086 4.437 4.350 0.001 0.000 0.195 49 E C 0.728 177.092 176.600 -0.393 0.000 0.991 49 E CA 1.851 58.088 56.400 -0.272 0.000 0.810 49 E CB -0.332 29.084 29.700 -0.474 0.000 0.742 49 E HN 0.565 nan 8.360 nan 0.000 0.466 50 F N -2.151 117.755 119.950 -0.073 0.000 2.724 50 F HA 0.229 4.757 4.527 0.001 0.000 0.306 50 F C -0.134 175.407 175.800 -0.431 0.000 1.100 50 F CA -0.148 57.678 58.000 -0.289 0.000 1.255 50 F CB 0.610 39.360 39.000 -0.418 0.000 1.072 50 F HN -0.146 nan 8.300 nan 0.000 0.589 51 Y N 0.941 121.352 120.300 0.186 0.000 2.364 51 Y HA 0.531 5.082 4.550 0.002 0.000 0.340 51 Y C -0.147 175.825 175.900 0.119 0.000 0.975 51 Y CA -1.472 56.713 58.100 0.142 0.000 1.089 51 Y CB 1.244 39.779 38.460 0.126 0.000 1.192 51 Y HN -0.320 nan 8.280 nan 0.000 0.454 52 I N 4.668 125.395 120.570 0.262 0.000 2.433 52 I HA 0.263 4.433 4.170 0.001 0.000 0.292 52 I C -0.755 175.485 176.117 0.204 0.000 1.001 52 I CA -0.970 60.448 61.300 0.196 0.000 1.119 52 I CB 1.607 39.693 38.000 0.143 0.000 1.289 52 I HN 0.432 nan 8.210 nan 0.000 0.438 53 L N 5.748 127.078 121.223 0.177 0.000 2.289 53 L HA 0.660 5.001 4.340 0.001 0.000 0.285 53 L C 0.087 177.021 176.870 0.108 0.000 1.049 53 L CA 0.765 55.704 54.840 0.165 0.000 0.804 53 L CB 1.432 43.593 42.059 0.171 0.000 1.195 53 L HN 0.805 nan 8.230 nan 0.000 0.428 54 T N 3.002 117.598 114.554 0.071 0.000 2.681 54 T HA 0.804 5.154 4.350 0.001 0.000 0.296 54 T C -1.386 173.268 174.700 -0.077 0.000 1.157 54 T CA -0.094 61.993 62.100 -0.021 0.000 1.025 54 T CB 1.203 70.020 68.868 -0.086 0.000 1.441 54 T HN 0.835 nan 8.240 nan 0.000 0.504 55 A N 0.717 123.422 122.820 -0.193 0.000 2.309 55 A HA 0.722 5.043 4.320 0.001 0.000 0.298 55 A C 1.478 178.811 177.584 -0.417 0.000 1.165 55 A CA 0.231 52.094 52.037 -0.290 0.000 0.821 55 A CB 0.353 19.119 19.000 -0.389 0.000 1.102 55 A HN 1.193 nan 8.150 nan 0.000 0.500 56 A N 1.508 124.045 122.820 -0.472 0.000 1.940 56 A HA -0.209 4.111 4.320 0.001 0.000 0.219 56 A C 1.861 179.025 177.584 -0.700 0.000 1.176 56 A CA 1.992 53.653 52.037 -0.627 0.000 0.631 56 A CB -1.113 17.339 19.000 -0.913 0.000 0.814 56 A HN 1.120 nan 8.150 nan 0.000 0.446 57 H N -1.552 117.029 119.070 -0.815 0.000 2.456 57 H HA -0.130 4.426 4.556 0.001 0.000 0.296 57 H C 2.008 177.310 175.328 -0.045 0.000 1.079 57 H CA 1.548 57.328 56.048 -0.448 0.000 1.322 57 H CB -0.859 28.523 29.762 -0.633 0.000 1.388 57 H HN 0.431 nan 8.280 nan 0.000 0.538 58 c N 1.393 119.672 118.600 -0.536 0.000 2.422 58 c HA -0.053 4.517 4.570 0.001 0.000 0.279 58 c C 3.144 177.203 174.090 -0.051 0.000 1.305 58 c CA 0.513 56.700 56.329 -0.237 0.000 1.757 58 c CB -1.058 41.209 42.510 -0.404 0.000 1.962 58 c HN 0.516 nan 8.230 nan 0.000 0.499 59 L N -1.024 120.091 121.223 -0.181 0.000 2.187 59 L HA -0.170 4.170 4.340 0.001 0.000 0.213 59 L C 0.868 177.628 176.870 -0.184 0.000 1.100 59 L CA 1.382 56.104 54.840 -0.198 0.000 0.765 59 L CB -0.661 41.245 42.059 -0.254 0.000 0.904 59 L HN 0.412 nan 8.230 nan 0.000 0.437 60 Y N 0.934 121.241 120.300 0.012 0.000 2.930 60 Y HA 0.396 4.946 4.550 0.001 0.000 0.386 60 Y C 1.229 177.142 175.900 0.022 0.000 1.185 60 Y CA -0.846 57.283 58.100 0.048 0.000 1.922 60 Y CB -1.011 37.501 38.460 0.088 0.000 2.006 60 Y HN 0.048 nan 8.280 nan 0.000 0.431 61 A N 0.787 123.375 122.820 -0.387 0.000 2.630 61 A HA 0.037 4.358 4.320 0.001 0.000 0.231 61 A C 1.723 179.253 177.584 -0.089 0.000 1.023 61 A CA 1.039 52.827 52.037 -0.415 0.000 0.773 61 A CB 0.046 18.502 19.000 -0.908 0.000 0.923 61 A HN 0.741 nan 8.150 nan 0.000 0.497 62 K N 2.819 123.186 120.400 -0.055 0.000 2.025 62 K HA -0.007 4.314 4.320 0.001 0.000 0.207 62 K C 1.129 177.740 176.600 0.019 0.000 1.049 62 K CA 1.913 58.198 56.287 -0.005 0.000 0.933 62 K CB -0.080 32.410 32.500 -0.017 0.000 0.714 62 K HN 0.861 nan 8.250 nan 0.000 0.438 63 R N -1.298 119.216 120.500 0.023 0.000 2.750 63 R HA 0.691 5.031 4.340 0.001 0.000 0.281 63 R C -1.234 175.146 176.300 0.134 0.000 0.972 63 R CA -0.797 55.301 56.100 -0.005 0.000 0.912 63 R CB 1.769 32.046 30.300 -0.039 0.000 1.187 63 R HN 0.472 nan 8.270 nan 0.000 0.464 64 F N -1.323 118.654 119.950 0.044 0.000 2.668 64 F HA 0.652 5.179 4.527 0.001 0.000 0.309 64 F C -1.257 174.605 175.800 0.103 0.000 1.117 64 F CA -1.161 56.917 58.000 0.131 0.000 0.951 64 F CB 1.497 40.692 39.000 0.326 0.000 1.323 64 F HN 0.196 nan 8.300 nan 0.000 0.451 65 K N 0.852 121.449 120.400 0.327 0.000 2.378 65 K HA 0.823 5.144 4.320 0.001 0.000 0.244 65 K C -1.817 174.938 176.600 0.258 0.000 1.039 65 K CA -1.369 55.036 56.287 0.196 0.000 0.863 65 K CB 2.841 35.402 32.500 0.101 0.000 1.326 65 K HN 0.492 nan 8.250 nan 0.000 0.460 66 V N 1.645 121.672 119.914 0.188 0.000 2.409 66 V HA 0.370 4.491 4.120 0.001 0.000 0.291 66 V C -0.475 175.701 176.094 0.135 0.000 1.020 66 V CA -0.763 61.631 62.300 0.157 0.000 0.848 66 V CB 1.330 33.247 31.823 0.155 0.000 0.990 66 V HN 0.559 nan 8.190 nan 0.000 0.430 67 R N 3.616 124.163 120.500 0.079 0.000 2.265 67 R HA 0.723 5.064 4.340 0.001 0.000 0.319 67 R C -0.752 175.595 176.300 0.079 0.000 1.006 67 R CA -0.344 55.794 56.100 0.064 0.000 0.880 67 R CB 1.650 31.944 30.300 -0.011 0.000 1.077 67 R HN 0.684 nan 8.270 nan 0.000 0.454 68 V N 0.953 120.934 119.914 0.112 0.000 2.815 68 V HA 0.759 4.880 4.120 0.001 0.000 0.314 68 V C 0.725 176.872 176.094 0.088 0.000 1.064 68 V CA 0.051 62.413 62.300 0.103 0.000 0.952 68 V CB 1.537 33.421 31.823 0.102 0.000 1.020 68 V HN 0.948 nan 8.190 nan 0.000 0.439 69 G N 1.458 110.304 108.800 0.076 0.000 2.148 69 G HA2 -0.232 3.729 3.960 0.001 0.000 0.254 69 G HA3 -0.232 3.729 3.960 0.001 0.000 0.254 69 G C -0.037 174.904 174.900 0.068 0.000 0.981 69 G CA 0.486 45.618 45.100 0.054 0.000 0.670 69 G HN 1.185 nan 8.290 nan 0.000 0.528 70 D N -0.465 120.003 120.400 0.112 0.000 2.308 70 D HA 0.535 5.176 4.640 0.001 0.000 0.251 70 D C 1.497 177.970 176.300 0.289 0.000 1.127 70 D CA -0.553 53.530 54.000 0.137 0.000 0.876 70 D CB 0.550 41.362 40.800 0.020 0.000 1.176 70 D HN 0.145 nan 8.370 nan 0.000 0.446 71 R N 2.396 123.024 120.500 0.214 0.000 2.383 71 R HA 0.127 4.468 4.340 0.001 0.000 0.205 71 R C -0.044 176.403 176.300 0.246 0.000 0.875 71 R CA -0.060 56.154 56.100 0.191 0.000 1.039 71 R CB 0.131 30.465 30.300 0.057 0.000 1.267 71 R HN 0.339 nan 8.270 nan 0.000 0.635 72 N N 1.086 119.897 118.700 0.185 0.000 2.577 72 N HA 0.023 4.763 4.740 0.001 0.000 0.275 72 N C 0.447 176.002 175.510 0.075 0.000 1.091 72 N CA 0.085 53.217 53.050 0.137 0.000 0.843 72 N CB 1.543 40.074 38.487 0.073 0.000 1.295 72 N HN 0.019 nan 8.380 nan 0.000 0.530 73 T N -0.538 114.045 114.554 0.049 0.000 2.962 73 T HA -0.059 4.292 4.350 0.001 0.000 0.270 73 T C 1.183 175.870 174.700 -0.021 0.000 1.088 73 T CA 0.974 63.039 62.100 -0.059 0.000 1.127 73 T CB 0.215 68.997 68.868 -0.144 0.000 0.883 73 T HN 0.534 nan 8.240 nan 0.000 0.493 74 E N 1.386 121.593 120.200 0.012 0.000 2.021 74 E HA 0.025 4.376 4.350 0.001 0.000 0.189 74 E C 1.465 178.070 176.600 0.008 0.000 0.980 74 E CA 0.951 57.358 56.400 0.011 0.000 0.803 74 E CB -0.081 29.632 29.700 0.022 0.000 0.766 74 E HN 0.722 nan 8.360 nan 0.000 0.449 75 Q N 1.876 121.685 119.800 0.014 0.000 2.279 75 Q HA 0.090 4.431 4.340 0.001 0.000 0.256 75 Q C -0.362 175.642 176.000 0.008 0.000 0.937 75 Q CA -0.074 55.735 55.803 0.011 0.000 0.933 75 Q CB 0.656 29.402 28.738 0.014 0.000 1.189 75 Q HN 0.209 nan 8.270 nan 0.000 0.417 76 E N 2.242 122.444 120.200 0.003 0.000 1.775 76 E HA 0.176 4.526 4.350 0.001 0.000 0.266 76 E C 1.214 177.816 176.600 0.003 0.000 1.191 76 E CA 0.525 56.925 56.400 -0.000 0.000 1.048 76 E CB 0.013 29.711 29.700 -0.004 0.000 1.081 76 E HN 0.922 nan 8.360 nan 0.000 0.434 77 E N 2.345 122.549 120.200 0.008 0.000 2.118 77 E HA -0.167 4.184 4.350 0.001 0.000 0.195 77 E C 1.500 178.103 176.600 0.005 0.000 0.992 77 E CA 1.478 57.883 56.400 0.008 0.000 0.804 77 E CB -0.500 29.208 29.700 0.014 0.000 0.741 77 E HN 0.758 nan 8.360 nan 0.000 0.458 78 G N -2.346 106.456 108.800 0.004 0.000 2.380 78 G HA2 -0.019 3.942 3.960 0.001 0.000 0.197 78 G HA3 -0.019 3.942 3.960 0.001 0.000 0.197 78 G C 1.398 176.300 174.900 0.003 0.000 1.001 78 G CA 0.383 45.484 45.100 0.001 0.000 0.668 78 G HN 1.313 nan 8.290 nan 0.000 0.483 79 G N 0.385 109.190 108.800 0.008 0.000 3.141 79 G HA2 0.466 4.427 3.960 0.001 0.000 0.218 79 G HA3 0.466 4.427 3.960 0.001 0.000 0.218 79 G C 0.347 175.260 174.900 0.021 0.000 1.170 79 G CA 0.599 45.706 45.100 0.012 0.000 0.769 79 G HN 0.510 nan 8.290 nan 0.000 0.546 80 E N 0.050 120.261 120.200 0.018 0.000 2.319 80 E HA 0.642 4.993 4.350 0.001 0.000 0.268 80 E C 0.018 176.632 176.600 0.022 0.000 1.050 80 E CA -0.130 56.285 56.400 0.025 0.000 0.878 80 E CB 1.650 31.358 29.700 0.013 0.000 1.066 80 E HN 0.156 nan 8.360 nan 0.000 0.406 81 A N 1.566 124.413 122.820 0.046 0.000 2.449 81 A HA 0.613 4.934 4.320 0.001 0.000 0.302 81 A C -1.144 176.465 177.584 0.040 0.000 1.048 81 A CA -0.751 51.296 52.037 0.017 0.000 0.708 81 A CB 1.299 20.332 19.000 0.055 0.000 1.274 81 A HN 0.359 nan 8.150 nan 0.000 0.410 82 V N 3.247 123.118 119.914 -0.072 0.000 2.483 82 V HA 0.488 4.608 4.120 0.001 0.000 0.295 82 V C -0.481 175.502 176.094 -0.185 0.000 1.035 82 V CA -0.452 61.829 62.300 -0.032 0.000 0.896 82 V CB 1.512 33.319 31.823 -0.027 0.000 0.986 82 V HN 0.901 nan 8.190 nan 0.000 0.447 83 H N 2.673 121.744 119.070 0.002 0.000 2.667 83 H HA 0.420 4.976 4.556 0.001 0.000 0.353 83 H C -0.657 174.673 175.328 0.002 0.000 1.072 83 H CA -0.603 55.440 56.048 -0.008 0.000 1.214 83 H CB 2.251 32.004 29.762 -0.015 0.000 1.600 83 H HN 0.677 nan 8.280 nan 0.000 0.527 84 E N 1.762 122.003 120.200 0.068 0.000 2.373 84 E HA 0.204 4.555 4.350 0.001 0.000 0.263 84 E C -0.264 176.353 176.600 0.030 0.000 1.073 84 E CA -0.617 55.796 56.400 0.022 0.000 0.894 84 E CB 1.710 31.402 29.700 -0.013 0.000 1.008 84 E HN 0.172 nan 8.360 nan 0.000 0.420 85 V N 2.805 122.698 119.914 -0.035 0.000 2.432 85 V HA -0.003 4.118 4.120 0.001 0.000 0.275 85 V C 1.026 177.090 176.094 -0.051 0.000 1.043 85 V CA 0.050 62.326 62.300 -0.040 0.000 0.925 85 V CB 1.220 32.973 31.823 -0.118 0.000 0.985 85 V HN 0.771 nan 8.190 nan 0.000 0.466 86 E N 4.374 124.562 120.200 -0.020 0.000 2.057 86 E HA 0.052 4.403 4.350 0.001 0.000 0.190 86 E C 0.119 176.700 176.600 -0.032 0.000 0.969 86 E CA 0.798 57.181 56.400 -0.027 0.000 0.812 86 E CB 0.445 30.132 29.700 -0.023 0.000 0.777 86 E HN 0.532 nan 8.360 nan 0.000 0.455 87 V N 1.444 121.349 119.914 -0.015 0.000 2.588 87 V HA 0.358 4.478 4.120 0.001 0.000 0.304 87 V C -0.711 175.410 176.094 0.044 0.000 1.042 87 V CA -1.089 61.216 62.300 0.007 0.000 0.877 87 V CB 1.881 33.715 31.823 0.018 0.000 0.996 87 V HN -0.051 nan 8.190 nan 0.000 0.425 88 V N 6.026 125.967 119.914 0.045 0.000 2.385 88 V HA 0.418 4.539 4.120 0.001 0.000 0.269 88 V C 0.053 176.210 176.094 0.105 0.000 1.043 88 V CA -0.102 62.254 62.300 0.093 0.000 0.906 88 V CB 1.134 33.005 31.823 0.082 0.000 0.995 88 V HN 0.719 nan 8.190 nan 0.000 0.467 89 I N 5.359 126.019 120.570 0.149 0.000 2.479 89 I HA 0.342 4.513 4.170 0.001 0.000 0.279 89 I C 0.402 176.703 176.117 0.307 0.000 1.102 89 I CA -0.248 61.156 61.300 0.173 0.000 1.196 89 I CB 0.460 38.512 38.000 0.087 0.000 1.427 89 I HN 0.528 nan 8.210 nan 0.000 0.503 90 K N 4.213 124.759 120.400 0.242 0.000 2.218 90 K HA 0.144 4.465 4.320 0.001 0.000 0.276 90 K C 0.085 176.870 176.600 0.308 0.000 1.022 90 K CA -0.529 55.893 56.287 0.224 0.000 0.946 90 K CB 0.731 33.309 32.500 0.130 0.000 1.000 90 K HN 0.397 nan 8.250 nan 0.000 0.468 91 H N 3.757 122.859 119.070 0.052 0.000 3.026 91 H HA -0.040 4.516 4.556 0.001 0.000 0.289 91 H C 0.607 175.956 175.328 0.035 0.000 1.022 91 H CA 0.437 56.402 56.048 -0.138 0.000 1.477 91 H CB 0.636 30.009 29.762 -0.648 0.000 1.510 91 H HN 0.673 nan 8.280 nan 0.000 0.535 92 N N 3.980 122.796 118.700 0.192 0.000 2.520 92 N HA -0.130 4.611 4.740 0.001 0.000 0.185 92 N C 0.940 176.521 175.510 0.118 0.000 1.068 92 N CA 0.822 53.972 53.050 0.167 0.000 0.911 92 N CB -0.081 38.470 38.487 0.107 0.000 0.961 92 N HN 0.498 nan 8.380 nan 0.000 0.446 93 R N -0.888 119.685 120.500 0.122 0.000 2.317 93 R HA 0.130 4.470 4.340 0.001 0.000 0.208 93 R C -0.336 175.839 176.300 -0.208 0.000 0.914 93 R CA -0.491 55.409 56.100 -0.333 0.000 1.060 93 R CB -0.271 29.308 30.300 -1.201 0.000 1.015 93 R HN 0.196 nan 8.270 nan 0.000 0.498 94 F N 2.156 122.072 119.950 -0.058 0.000 2.590 94 F HA -0.029 4.498 4.527 0.000 0.000 0.389 94 F C -0.237 175.564 175.800 0.002 0.000 1.049 94 F CA 0.446 58.455 58.000 0.013 0.000 1.199 94 F CB 0.599 39.622 39.000 0.037 0.000 1.058 94 F HN -0.230 nan 8.300 nan 0.000 0.556 95 T N 7.792 121.882 114.554 -0.773 0.000 2.791 95 T HA 0.220 4.571 4.350 0.001 0.000 0.288 95 T C 0.987 175.147 174.700 -0.901 0.000 0.999 95 T CA -0.734 60.973 62.100 -0.654 0.000 0.952 95 T CB 1.452 70.178 68.868 -0.238 0.000 0.938 95 T HN 0.635 nan 8.240 nan 0.000 0.444 96 K N 1.821 121.732 120.400 -0.816 0.000 2.097 96 K HA -0.125 4.196 4.320 0.001 0.000 0.206 96 K C 1.706 178.193 176.600 -0.189 0.000 1.049 96 K CA 1.302 57.286 56.287 -0.506 0.000 0.933 96 K CB 0.145 32.442 32.500 -0.338 0.000 0.717 96 K HN 0.445 nan 8.250 nan 0.000 0.442 97 E N -0.225 119.839 120.200 -0.227 0.000 2.150 97 E HA -0.126 4.224 4.350 0.001 0.000 0.193 97 E C 1.865 178.300 176.600 -0.274 0.000 0.985 97 E CA 1.795 58.066 56.400 -0.215 0.000 0.814 97 E CB -0.044 29.557 29.700 -0.164 0.000 0.752 97 E HN 0.496 nan 8.360 nan 0.000 0.466 98 T N -4.501 109.927 114.554 -0.209 0.000 2.969 98 T HA 0.032 4.383 4.350 0.001 0.000 0.250 98 T C 0.086 174.704 174.700 -0.138 0.000 1.021 98 T CA -0.203 61.770 62.100 -0.211 0.000 1.003 98 T CB 0.082 68.905 68.868 -0.074 0.000 1.040 98 T HN 0.043 nan 8.240 nan 0.000 0.492 99 Y N 1.007 121.152 120.300 -0.258 0.000 4.668 99 Y HA -0.119 4.431 4.550 0.001 0.000 0.234 99 Y C 0.272 176.272 175.900 0.166 0.000 1.056 99 Y CA -0.117 57.981 58.100 -0.002 0.000 2.025 99 Y CB -2.566 35.863 38.460 -0.052 0.000 1.613 99 Y HN 0.433 nan 8.280 nan 0.000 0.653 100 D N -0.258 120.275 120.400 0.222 0.000 2.414 100 D HA 0.261 4.902 4.640 0.001 0.000 0.242 100 D C 0.548 177.080 176.300 0.386 0.000 1.129 100 D CA 0.591 54.745 54.000 0.255 0.000 0.885 100 D CB 0.035 40.994 40.800 0.265 0.000 1.198 100 D HN 0.082 nan 8.370 nan 0.000 0.437 101 F N 0.505 120.515 119.950 0.100 0.000 3.071 101 F HA -0.232 4.295 4.527 0.000 0.000 0.295 101 F C 0.438 176.160 175.800 -0.130 0.000 0.919 101 F CA 0.328 58.215 58.000 -0.189 0.000 1.050 101 F CB -1.415 37.361 39.000 -0.372 0.000 1.040 101 F HN 0.342 nan 8.300 nan 0.000 0.692 102 D N 2.182 122.647 120.400 0.108 0.000 2.551 102 D HA 0.473 5.113 4.640 0.001 0.000 0.223 102 D C -0.046 176.158 176.300 -0.160 0.000 1.144 102 D CA 0.375 54.405 54.000 0.049 0.000 1.025 102 D CB 0.020 40.941 40.800 0.201 0.000 1.085 102 D HN 0.443 nan 8.370 nan 0.000 0.506 103 I N 0.874 121.268 120.570 -0.293 0.000 2.722 103 I HA 0.645 4.816 4.170 0.001 0.000 0.292 103 I C -1.933 174.061 176.117 -0.204 0.000 1.267 103 I CA -0.527 60.592 61.300 -0.301 0.000 1.036 103 I CB 1.648 39.300 38.000 -0.580 0.000 1.281 103 I HN 0.239 nan 8.210 nan 0.000 0.423 104 A N 6.011 128.828 122.820 -0.006 0.000 2.572 104 A HA 0.848 5.168 4.320 0.001 0.000 0.295 104 A C -1.961 175.801 177.584 0.296 0.000 1.072 104 A CA -0.530 51.620 52.037 0.187 0.000 0.691 104 A CB 2.041 21.077 19.000 0.061 0.000 1.291 104 A HN 0.442 nan 8.150 nan 0.000 0.404 105 V N 1.431 121.566 119.914 0.369 0.000 2.680 105 V HA 0.576 4.697 4.120 0.001 0.000 0.309 105 V C -0.724 175.522 176.094 0.253 0.000 1.052 105 V CA -0.421 62.047 62.300 0.280 0.000 0.908 105 V CB 1.639 33.575 31.823 0.188 0.000 1.001 105 V HN 0.727 nan 8.190 nan 0.000 0.431 106 L N 4.401 125.779 121.223 0.259 0.000 2.333 106 L HA 0.634 4.974 4.340 0.001 0.000 0.280 106 L C -0.016 176.951 176.870 0.162 0.000 1.004 106 L CA -0.507 54.457 54.840 0.207 0.000 0.820 106 L CB 1.674 43.856 42.059 0.205 0.000 1.247 106 L HN 0.523 nan 8.230 nan 0.000 0.416 107 R N 3.388 123.923 120.500 0.059 0.000 2.254 107 R HA 0.567 4.908 4.340 0.001 0.000 0.318 107 R C -0.909 175.353 176.300 -0.063 0.000 1.031 107 R CA -0.548 55.437 56.100 -0.193 0.000 0.905 107 R CB 0.808 30.969 30.300 -0.232 0.000 1.050 107 R HN 0.595 nan 8.270 nan 0.000 0.456 108 L N 4.628 125.840 121.223 -0.018 0.000 2.399 108 L HA 0.236 4.577 4.340 0.001 0.000 0.266 108 L C 1.480 178.452 176.870 0.170 0.000 1.114 108 L CA -0.366 54.518 54.840 0.073 0.000 0.804 108 L CB 1.236 43.308 42.059 0.020 0.000 1.146 108 L HN 0.642 nan 8.230 nan 0.000 0.451 109 K N 0.133 120.608 120.400 0.125 0.000 2.057 109 K HA -0.057 4.264 4.320 0.001 0.000 0.206 109 K C 0.517 177.249 176.600 0.219 0.000 1.050 109 K CA 1.319 57.682 56.287 0.127 0.000 0.935 109 K CB -0.062 32.473 32.500 0.059 0.000 0.715 109 K HN 0.801 nan 8.250 nan 0.000 0.439 110 T N 0.047 114.711 114.554 0.184 0.000 2.863 110 T HA 0.346 4.696 4.350 0.001 0.000 0.285 110 T C -2.881 171.744 174.700 -0.124 0.000 1.009 110 T CA -2.557 59.611 62.100 0.112 0.000 0.989 110 T CB 2.186 71.091 68.868 0.061 0.000 1.004 110 T HN -0.179 nan 8.240 nan 0.000 0.455 111 P HA 0.267 nan 4.420 nan 0.000 0.271 111 P C -0.100 176.924 177.300 -0.460 0.000 1.216 111 P CA -0.467 62.051 63.100 -0.969 0.000 0.776 111 P CB 0.529 31.682 31.700 -0.913 0.000 0.881 112 I N 1.943 122.143 120.570 -0.617 0.000 2.710 112 I HA -0.002 4.168 4.170 0.001 0.000 0.286 112 I C 1.002 176.872 176.117 -0.412 0.000 1.181 112 I CA 0.778 61.805 61.300 -0.455 0.000 1.430 112 I CB -0.041 37.747 38.000 -0.353 0.000 1.367 112 I HN 0.229 nan 8.210 nan 0.000 0.577 113 T N 7.132 121.580 114.554 -0.176 0.000 2.747 113 T HA 0.328 4.678 4.350 0.001 0.000 0.301 113 T C -0.124 174.560 174.700 -0.026 0.000 0.952 113 T CA -0.387 61.613 62.100 -0.166 0.000 0.983 113 T CB -0.233 68.603 68.868 -0.053 0.000 0.930 113 T HN 0.071 nan 8.240 nan 0.000 0.494 114 F N 4.646 124.582 119.950 -0.023 0.000 2.518 114 F HA 0.456 4.983 4.527 0.000 0.000 0.359 114 F C 1.386 177.180 175.800 -0.009 0.000 1.118 114 F CA -0.824 57.168 58.000 -0.012 0.000 1.287 114 F CB 0.239 39.239 39.000 -0.001 0.000 1.132 114 F HN 0.551 nan 8.300 nan 0.000 0.587 115 R N 1.368 121.980 120.500 0.187 0.000 2.835 115 R HA 0.519 4.860 4.340 0.001 0.000 0.271 115 R C -1.217 175.106 176.300 0.038 0.000 1.013 115 R CA -1.303 54.849 56.100 0.087 0.000 0.876 115 R CB 0.736 31.072 30.300 0.061 0.000 1.348 115 R HN 0.390 nan 8.270 nan 0.000 0.453 116 M N 2.680 122.286 119.600 0.011 0.000 2.286 116 M HA 0.027 4.507 4.480 0.001 0.000 0.365 116 M C -0.273 176.005 176.300 -0.037 0.000 1.443 116 M CA 1.210 56.497 55.300 -0.022 0.000 0.951 116 M CB -0.622 31.966 32.600 -0.020 0.000 1.961 116 M HN 0.745 nan 8.290 nan 0.000 0.468 117 N N 1.750 120.398 118.700 -0.087 0.000 2.878 117 N HA -0.145 4.596 4.740 0.001 0.000 0.247 117 N C -1.386 174.066 175.510 -0.097 0.000 1.021 117 N CA 1.064 54.042 53.050 -0.120 0.000 0.873 117 N CB -1.385 37.054 38.487 -0.080 0.000 1.128 117 N HN 0.475 nan 8.380 nan 0.000 0.571 118 V N -0.389 119.491 119.914 -0.056 0.000 2.498 118 V HA 0.851 4.971 4.120 0.001 0.000 0.283 118 V C -0.214 175.868 176.094 -0.019 0.000 1.015 118 V CA -0.285 62.023 62.300 0.015 0.000 0.867 118 V CB 1.648 33.541 31.823 0.118 0.000 1.025 118 V HN 0.380 nan 8.190 nan 0.000 0.441 119 A N 6.483 129.209 122.820 -0.156 0.000 2.594 119 A HA 0.991 5.312 4.320 0.001 0.000 0.296 119 A C -3.320 174.124 177.584 -0.233 0.000 1.061 119 A CA -1.302 50.482 52.037 -0.422 0.000 0.689 119 A CB 2.481 21.334 19.000 -0.246 0.000 1.280 119 A HN 0.449 nan 8.150 nan 0.000 0.406 120 P HA 0.511 nan 4.420 nan 0.000 0.282 120 P C -0.138 177.196 177.300 0.055 0.000 1.249 120 P CA 0.036 63.076 63.100 -0.099 0.000 0.806 120 P CB 1.519 33.119 31.700 -0.167 0.000 0.984 121 A N 2.293 125.112 122.820 -0.002 0.000 2.304 121 A HA 0.393 4.713 4.320 0.001 0.000 0.271 121 A C 0.117 177.557 177.584 -0.239 0.000 1.091 121 A CA -0.375 51.424 52.037 -0.398 0.000 0.812 121 A CB -0.056 18.539 19.000 -0.676 0.000 1.056 121 A HN 0.632 nan 8.150 nan 0.000 0.489 122 C N 1.401 120.501 119.300 -0.333 0.000 2.463 122 C HA 0.485 4.945 4.460 0.001 0.000 0.380 122 C C 0.926 175.944 174.990 0.048 0.000 1.264 122 C CA -0.407 58.499 59.018 -0.186 0.000 2.161 122 C CB -0.878 26.581 27.740 -0.467 0.000 2.515 122 C HN 0.731 nan 8.230 nan 0.000 0.565 123 L N 1.485 122.784 121.223 0.127 0.000 2.567 123 L HA 0.406 4.747 4.340 0.001 0.000 0.238 123 L C 0.517 177.561 176.870 0.290 0.000 1.168 123 L CA -0.354 54.602 54.840 0.193 0.000 0.817 123 L CB 0.314 42.454 42.059 0.134 0.000 1.409 123 L HN 0.639 nan 8.230 nan 0.000 0.502 124 E N -0.372 119.897 120.200 0.115 0.000 2.204 124 E HA 0.188 4.539 4.350 0.001 0.000 0.276 124 E C 0.284 176.953 176.600 0.114 0.000 0.974 124 E CA -0.465 55.987 56.400 0.086 0.000 0.815 124 E CB 2.083 31.798 29.700 0.025 0.000 1.119 124 E HN 0.338 nan 8.360 nan 0.000 0.393 125 R N 2.558 123.099 120.500 0.067 0.000 2.082 125 R HA -0.204 4.136 4.340 0.001 0.000 0.234 125 R C 0.784 177.083 176.300 -0.002 0.000 1.136 125 R CA 2.140 58.259 56.100 0.031 0.000 0.935 125 R CB 0.000 30.311 30.300 0.019 0.000 0.842 125 R HN 0.560 nan 8.270 nan 0.000 0.430 126 D N -0.602 119.805 120.400 0.012 0.000 2.097 126 D HA -0.193 4.447 4.640 0.001 0.000 0.195 126 D C 1.410 177.693 176.300 -0.028 0.000 0.989 126 D CA 1.185 55.175 54.000 -0.016 0.000 0.827 126 D CB -0.526 40.275 40.800 0.002 0.000 0.966 126 D HN 0.400 nan 8.370 nan 0.000 0.456 127 W N 1.876 123.076 121.300 -0.166 0.000 2.358 127 W HA -0.131 4.530 4.660 0.001 0.000 0.303 127 W C 2.329 178.674 176.519 -0.291 0.000 1.208 127 W CA 2.300 59.506 57.345 -0.232 0.000 1.274 127 W CB -0.309 29.002 29.460 -0.249 0.000 1.138 127 W HN -0.035 nan 8.180 nan 0.000 0.515 128 A N 0.357 123.055 122.820 -0.204 0.000 1.902 128 A HA -0.245 4.076 4.320 0.001 0.000 0.217 128 A C 1.812 179.119 177.584 -0.461 0.000 1.181 128 A CA 2.009 53.795 52.037 -0.418 0.000 0.623 128 A CB -0.898 18.016 19.000 -0.143 0.000 0.818 128 A HN 0.497 nan 8.150 nan 0.000 0.443 129 E N 0.369 120.375 120.200 -0.323 0.000 2.051 129 E HA -0.135 4.216 4.350 0.001 0.000 0.192 129 E C 1.690 178.070 176.600 -0.366 0.000 0.991 129 E CA 1.388 57.602 56.400 -0.310 0.000 0.799 129 E CB -0.248 29.325 29.700 -0.212 0.000 0.748 129 E HN 0.703 nan 8.360 nan 0.000 0.449 130 S N 0.711 116.183 115.700 -0.380 0.000 2.967 130 S HA 0.033 4.503 4.470 0.001 0.000 0.254 130 S C 1.040 175.332 174.600 -0.513 0.000 1.089 130 S CA -0.065 57.907 58.200 -0.379 0.000 1.183 130 S CB -0.169 62.851 63.200 -0.301 0.000 0.848 130 S HN 0.170 nan 8.310 nan 0.000 0.477 131 M N -0.002 119.224 119.600 -0.623 0.000 2.801 131 M HA -0.233 4.248 4.480 0.001 0.000 0.148 131 M C 1.334 177.109 176.300 -0.875 0.000 0.695 131 M CA 2.193 56.944 55.300 -0.915 0.000 0.559 131 M CB -3.324 28.874 32.600 -0.669 0.000 2.057 131 M HN 0.823 nan 8.290 nan 0.000 0.278 132 T N -2.982 111.227 114.554 -0.575 0.000 3.107 132 T HA 0.210 4.561 4.350 0.001 0.000 0.249 132 T C 0.823 175.342 174.700 -0.302 0.000 1.096 132 T CA 0.069 61.930 62.100 -0.399 0.000 1.012 132 T CB 0.414 69.097 68.868 -0.309 0.000 0.977 132 T HN 0.577 nan 8.240 nan 0.000 0.527 133 Q N 0.901 120.518 119.800 -0.305 0.000 2.471 133 Q HA 0.303 4.644 4.340 0.001 0.000 0.223 133 Q C 0.987 176.993 176.000 0.009 0.000 1.045 133 Q CA -0.246 55.495 55.803 -0.103 0.000 0.956 133 Q CB 0.864 29.596 28.738 -0.010 0.000 1.249 133 Q HN 0.273 nan 8.270 nan 0.000 0.549 134 K N -0.247 120.199 120.400 0.077 0.000 2.076 134 K HA -0.033 4.287 4.320 0.001 0.000 0.204 134 K C 0.900 177.622 176.600 0.204 0.000 1.051 134 K CA 1.286 57.638 56.287 0.109 0.000 0.949 134 K CB 0.195 32.729 32.500 0.058 0.000 0.726 134 K HN 0.716 nan 8.250 nan 0.000 0.443 135 T N -2.374 112.294 114.554 0.191 0.000 2.883 135 T HA 0.668 5.019 4.350 0.001 0.000 0.296 135 T C -0.098 174.616 174.700 0.022 0.000 1.117 135 T CA -0.873 61.273 62.100 0.077 0.000 1.006 135 T CB 2.271 71.153 68.868 0.024 0.000 1.191 135 T HN 0.129 nan 8.240 nan 0.000 0.508 136 G N 0.190 108.850 108.800 -0.234 0.000 2.818 136 G HA2 0.699 4.659 3.960 0.001 0.000 0.286 136 G HA3 0.699 4.659 3.960 0.001 0.000 0.286 136 G C -1.373 173.310 174.900 -0.362 0.000 1.364 136 G CA -1.044 43.837 45.100 -0.365 0.000 0.938 136 G HN 0.800 nan 8.290 nan 0.000 0.490 137 I N 0.723 121.056 120.570 -0.394 0.000 2.465 137 I HA 0.450 4.621 4.170 0.001 0.000 0.291 137 I C -0.460 175.527 176.117 -0.216 0.000 1.014 137 I CA -0.882 60.305 61.300 -0.189 0.000 1.093 137 I CB 1.113 39.113 38.000 -0.000 0.000 1.267 137 I HN 0.253 nan 8.210 nan 0.000 0.431 138 V N 6.246 126.117 119.914 -0.072 0.000 2.581 138 V HA 0.796 4.917 4.120 0.001 0.000 0.303 138 V C -0.072 176.057 176.094 0.058 0.000 1.041 138 V CA -0.035 62.307 62.300 0.071 0.000 0.907 138 V CB 2.052 34.016 31.823 0.236 0.000 0.994 138 V HN 1.003 nan 8.190 nan 0.000 0.442 139 S N 3.900 119.642 115.700 0.071 0.000 2.627 139 S HA 1.046 5.516 4.470 0.001 0.000 0.283 139 S C -0.330 174.258 174.600 -0.021 0.000 1.127 139 S CA -0.150 58.047 58.200 -0.005 0.000 0.863 139 S CB 1.854 65.033 63.200 -0.034 0.000 1.121 139 S HN 1.994 nan 8.310 nan 0.000 0.479 140 G N -0.354 108.364 108.800 -0.136 0.000 2.320 140 G HA2 0.425 4.385 3.960 0.001 0.000 0.297 140 G HA3 0.425 4.385 3.960 0.001 0.000 0.297 140 G C -1.200 173.544 174.900 -0.259 0.000 1.344 140 G CA -0.806 44.212 45.100 -0.138 0.000 0.851 140 G HN 0.592 nan 8.290 nan 0.000 0.567 141 F N 1.340 121.294 119.950 0.006 0.000 2.653 141 F HA 0.413 4.940 4.527 0.001 0.000 0.304 141 F C 1.854 177.664 175.800 0.016 0.000 1.092 141 F CA 0.182 58.187 58.000 0.007 0.000 1.279 141 F CB 0.839 39.840 39.000 0.001 0.000 1.044 141 F HN 0.666 nan 8.300 nan 0.000 0.564 142 G N 0.521 109.417 108.800 0.161 0.000 2.631 142 G HA2 0.210 4.170 3.960 0.001 0.000 0.271 142 G HA3 0.210 4.170 3.960 0.001 0.000 0.271 142 G C 0.039 174.996 174.900 0.095 0.000 1.302 142 G CA -0.762 44.410 45.100 0.119 0.000 1.002 142 G HN 0.149 nan 8.290 nan 0.000 0.519 143 R N -0.931 119.616 120.500 0.079 0.000 2.566 143 R HA 0.055 4.395 4.340 0.001 0.000 0.273 143 R C 1.514 177.855 176.300 0.068 0.000 0.981 143 R CA 0.886 57.028 56.100 0.071 0.000 1.091 143 R CB 0.203 30.537 30.300 0.055 0.000 0.924 143 R HN 0.659 nan 8.270 nan 0.000 0.411 144 T N -1.762 112.842 114.554 0.084 0.000 3.107 144 T HA 0.033 4.383 4.350 0.001 0.000 0.249 144 T C 0.261 175.048 174.700 0.144 0.000 1.096 144 T CA 0.196 62.349 62.100 0.089 0.000 1.012 144 T CB -0.103 68.810 68.868 0.075 0.000 0.977 144 T HN 0.748 nan 8.240 nan 0.000 0.527 150 R N 0.874 121.423 120.500 0.083 0.000 2.357 150 R HA 0.705 5.045 4.340 0.001 0.000 0.296 150 R C 0.485 176.830 176.300 0.074 0.000 1.052 150 R CA -0.507 55.634 56.100 0.069 0.000 0.988 150 R CB 0.252 30.586 30.300 0.056 0.000 1.025 150 R HN 0.759 nan 8.270 nan 0.000 0.469 151 Q N 1.648 121.493 119.800 0.075 0.000 2.275 151 Q HA 0.002 4.343 4.340 0.001 0.000 0.293 151 Q C -0.013 176.047 176.000 0.100 0.000 1.129 151 Q CA 0.376 56.233 55.803 0.089 0.000 0.971 151 Q CB 0.488 29.279 28.738 0.089 0.000 1.098 151 Q HN 0.799 nan 8.270 nan 0.000 0.386 152 S N 1.795 117.561 115.700 0.110 0.000 2.642 152 S HA -0.086 4.385 4.470 0.001 0.000 0.308 152 S C 1.414 176.111 174.600 0.161 0.000 1.255 152 S CA 0.469 58.738 58.200 0.115 0.000 1.057 152 S CB 0.425 63.684 63.200 0.098 0.000 0.785 152 S HN 0.739 nan 8.310 nan 0.000 0.500 153 T N 3.461 118.092 114.554 0.128 0.000 3.023 153 T HA 0.146 4.496 4.350 0.001 0.000 0.266 153 T C 0.721 175.553 174.700 0.220 0.000 1.093 153 T CA 0.466 62.652 62.100 0.143 0.000 1.129 153 T CB 0.005 68.922 68.868 0.082 0.000 0.899 153 T HN 0.554 nan 8.240 nan 0.000 0.491 154 R N 0.773 121.370 120.500 0.161 0.000 2.460 154 R HA 0.542 4.882 4.340 0.001 0.000 0.303 154 R C -0.954 175.329 176.300 -0.028 0.000 0.968 154 R CA -1.043 55.122 56.100 0.107 0.000 0.889 154 R CB 1.324 31.647 30.300 0.038 0.000 1.123 154 R HN 0.159 nan 8.270 nan 0.000 0.455 155 L N 3.276 124.367 121.223 -0.221 0.000 2.534 155 L HA 0.104 4.445 4.340 0.001 0.000 0.271 155 L C -0.604 176.062 176.870 -0.339 0.000 1.178 155 L CA 0.992 55.431 54.840 -0.668 0.000 0.907 155 L CB 0.027 41.637 42.059 -0.748 0.000 1.164 155 L HN 0.485 nan 8.230 nan 0.000 0.482 156 K N 5.816 126.033 120.400 -0.304 0.000 2.306 156 K HA 0.801 5.121 4.320 0.001 0.000 0.236 156 K C -0.864 175.651 176.600 -0.142 0.000 1.013 156 K CA -0.814 55.374 56.287 -0.164 0.000 0.857 156 K CB 2.017 34.462 32.500 -0.092 0.000 1.214 156 K HN 0.742 nan 8.250 nan 0.000 0.449 157 M N 0.106 119.654 119.600 -0.087 0.000 2.575 157 M HA 0.614 5.095 4.480 0.001 0.000 0.284 157 M C -1.629 174.657 176.300 -0.023 0.000 1.253 157 M CA -1.032 54.235 55.300 -0.055 0.000 0.861 157 M CB 2.137 34.698 32.600 -0.065 0.000 1.733 157 M HN 0.430 nan 8.290 nan 0.000 0.462 158 L N 1.514 122.734 121.223 -0.005 0.000 2.543 158 L HA 0.470 4.811 4.340 0.001 0.000 0.265 158 L C -1.336 175.535 176.870 0.002 0.000 0.945 158 L CA -0.263 54.582 54.840 0.009 0.000 0.869 158 L CB 2.542 44.618 42.059 0.029 0.000 1.294 158 L HN 1.046 nan 8.230 nan 0.000 0.405 159 E N 3.467 123.670 120.200 0.004 0.000 2.290 159 E HA 0.408 4.759 4.350 0.001 0.000 0.277 159 E C -1.081 175.517 176.600 -0.004 0.000 1.035 159 E CA -0.482 55.913 56.400 -0.007 0.000 0.873 159 E CB 1.098 30.805 29.700 0.012 0.000 1.029 159 E HN 0.380 nan 8.360 nan 0.000 0.419 160 V N 2.597 122.488 119.914 -0.039 0.000 2.483 160 V HA 0.535 4.656 4.120 0.001 0.000 0.297 160 V C -2.603 173.460 176.094 -0.052 0.000 1.027 160 V CA -2.844 59.449 62.300 -0.011 0.000 0.855 160 V CB 1.209 33.051 31.823 0.032 0.000 0.995 160 V HN 0.611 nan 8.190 nan 0.000 0.424 161 P HA 0.221 nan 4.420 nan 0.000 0.268 161 P C -0.890 176.406 177.300 -0.006 0.000 1.205 161 P CA 0.230 63.340 63.100 0.018 0.000 0.771 161 P CB 0.121 31.850 31.700 0.048 0.000 0.858 162 Y N 0.995 121.305 120.300 0.016 0.000 2.497 162 Y HA 0.187 4.738 4.550 0.001 0.000 0.334 162 Y C 0.794 176.654 175.900 -0.068 0.000 1.199 162 Y CA 0.505 58.601 58.100 -0.007 0.000 1.425 162 Y CB 0.390 38.804 38.460 -0.077 0.000 1.291 162 Y HN 0.061 nan 8.280 nan 0.000 0.562 163 V N 4.718 124.669 119.914 0.062 0.000 2.495 163 V HA 0.143 4.264 4.120 0.001 0.000 0.298 163 V C -0.222 175.832 176.094 -0.067 0.000 1.031 163 V CA -1.301 60.914 62.300 -0.141 0.000 0.871 163 V CB 1.505 33.004 31.823 -0.541 0.000 0.988 163 V HN 0.805 nan 8.190 nan 0.000 0.432 164 D N 4.639 124.995 120.400 -0.073 0.000 2.423 164 D HA -0.016 4.625 4.640 0.001 0.000 0.238 164 D C 0.972 177.250 176.300 -0.037 0.000 1.142 164 D CA -0.447 53.523 54.000 -0.049 0.000 0.884 164 D CB 1.498 42.270 40.800 -0.045 0.000 1.199 164 D HN 0.495 nan 8.370 nan 0.000 0.438 165 R N 1.647 122.135 120.500 -0.019 0.000 2.096 165 R HA -0.230 4.110 4.340 0.001 0.000 0.235 165 R C 1.834 178.140 176.300 0.011 0.000 1.127 165 R CA 1.627 57.729 56.100 0.005 0.000 0.968 165 R CB -0.268 30.034 30.300 0.003 0.000 0.861 165 R HN 0.561 nan 8.270 nan 0.000 0.440 166 N N -0.049 118.653 118.700 0.003 0.000 2.058 166 N HA -0.128 4.612 4.740 0.001 0.000 0.191 166 N C 1.483 177.009 175.510 0.028 0.000 1.037 166 N CA 2.275 55.333 53.050 0.014 0.000 0.848 166 N CB -0.199 38.291 38.487 0.006 0.000 1.021 166 N HN 0.082 nan 8.380 nan 0.000 0.422 167 S N -0.691 115.021 115.700 0.020 0.000 2.382 167 S HA -0.164 4.306 4.470 0.001 0.000 0.228 167 S C 2.299 176.954 174.600 0.092 0.000 1.027 167 S CA 1.043 59.274 58.200 0.052 0.000 0.991 167 S CB -0.896 62.316 63.200 0.020 0.000 0.823 167 S HN 0.632 nan 8.310 nan 0.000 0.469 168 c N 2.281 120.897 118.600 0.026 0.000 2.413 168 c HA -0.124 4.446 4.570 0.001 0.000 0.277 168 c C 2.513 176.672 174.090 0.115 0.000 1.228 168 c CA 1.180 57.545 56.329 0.060 0.000 1.731 168 c CB -1.108 41.411 42.510 0.015 0.000 2.042 168 c HN 0.553 nan 8.230 nan 0.000 0.468 169 K N 0.136 120.587 120.400 0.085 0.000 2.057 169 K HA -0.059 4.261 4.320 0.001 0.000 0.206 169 K C 1.892 178.540 176.600 0.080 0.000 1.050 169 K CA 1.391 57.731 56.287 0.088 0.000 0.935 169 K CB -0.310 32.230 32.500 0.067 0.000 0.715 169 K HN 0.514 nan 8.250 nan 0.000 0.439 170 L N 1.180 122.447 121.223 0.073 0.000 2.083 170 L HA -0.193 4.148 4.340 0.001 0.000 0.209 170 L C 2.612 179.519 176.870 0.063 0.000 1.083 170 L CA 1.377 56.252 54.840 0.058 0.000 0.752 170 L CB -0.635 41.457 42.059 0.054 0.000 0.899 170 L HN 0.276 nan 8.230 nan 0.000 0.433 171 S N -1.806 113.959 115.700 0.109 0.000 2.419 171 S HA -0.104 4.367 4.470 0.001 0.000 0.233 171 S C 1.255 175.888 174.600 0.056 0.000 1.016 171 S CA 0.602 58.857 58.200 0.092 0.000 0.974 171 S CB -0.278 63.045 63.200 0.205 0.000 0.786 171 S HN 0.300 nan 8.310 nan 0.000 0.492 172 S N 0.342 116.094 115.700 0.088 0.000 2.554 172 S HA 0.471 4.941 4.470 0.001 0.000 0.278 172 S C 0.784 175.389 174.600 0.009 0.000 1.242 172 S CA -0.577 57.689 58.200 0.110 0.000 1.051 172 S CB 1.257 64.590 63.200 0.221 0.000 0.986 172 S HN 0.392 nan 8.310 nan 0.000 0.502 173 S N 3.366 118.994 115.700 -0.120 0.000 2.527 173 S HA 0.237 4.707 4.470 0.001 0.000 0.222 173 S C -0.341 173.872 174.600 -0.645 0.000 0.985 173 S CA 0.313 58.238 58.200 -0.458 0.000 0.921 173 S CB -0.246 62.512 63.200 -0.736 0.000 0.772 173 S HN 0.644 nan 8.310 nan 0.000 0.529 174 F N 0.216 120.223 119.950 0.094 0.000 2.579 174 F HA 0.534 5.061 4.527 0.001 0.000 0.324 174 F C 0.039 175.907 175.800 0.113 0.000 1.058 174 F CA -1.819 56.192 58.000 0.018 0.000 0.944 174 F CB 0.474 39.355 39.000 -0.198 0.000 1.245 174 F HN -0.186 nan 8.300 nan 0.000 0.477 175 I N 3.668 124.382 120.570 0.241 0.000 2.741 175 I HA -0.070 4.101 4.170 0.001 0.000 0.288 175 I C -0.290 176.001 176.117 0.290 0.000 1.192 175 I CA 0.528 61.943 61.300 0.191 0.000 1.426 175 I CB -0.055 38.014 38.000 0.116 0.000 1.367 175 I HN 0.187 nan 8.210 nan 0.000 0.563 176 I N 6.729 127.451 120.570 0.252 0.000 2.287 176 I HA 0.128 4.298 4.170 0.001 0.000 0.290 176 I C 0.897 177.111 176.117 0.163 0.000 1.069 176 I CA -0.263 61.187 61.300 0.249 0.000 1.237 176 I CB 0.274 38.380 38.000 0.177 0.000 1.418 176 I HN 0.599 nan 8.210 nan 0.000 0.481 177 T N 2.770 117.422 114.554 0.163 0.000 2.788 177 T HA 0.120 4.471 4.350 0.001 0.000 0.287 177 T C 1.208 175.944 174.700 0.059 0.000 1.007 177 T CA -0.442 61.716 62.100 0.096 0.000 1.005 177 T CB 0.795 69.712 68.868 0.082 0.000 1.012 177 T HN 0.675 nan 8.240 nan 0.000 0.530 178 Q N 0.603 120.411 119.800 0.012 0.000 2.439 178 Q HA -0.078 4.262 4.340 0.001 0.000 0.211 178 Q C 0.758 176.719 176.000 -0.065 0.000 0.978 178 Q CA 1.014 56.804 55.803 -0.023 0.000 0.897 178 Q CB -0.342 28.369 28.738 -0.045 0.000 0.956 178 Q HN 0.567 nan 8.270 nan 0.000 0.483 179 N N 0.059 118.709 118.700 -0.083 0.000 2.276 179 N HA 0.256 4.997 4.740 0.001 0.000 0.212 179 N C -0.540 175.013 175.510 0.073 0.000 1.127 179 N CA 0.340 53.319 53.050 -0.118 0.000 0.834 179 N CB 0.452 38.771 38.487 -0.280 0.000 1.014 179 N HN 0.344 nan 8.380 nan 0.000 0.491 180 M N 0.039 119.703 119.600 0.107 0.000 2.619 180 M HA 0.503 4.983 4.480 0.001 0.000 0.297 180 M C -1.097 175.316 176.300 0.187 0.000 1.229 180 M CA -1.097 54.280 55.300 0.128 0.000 0.860 180 M CB 2.553 35.229 32.600 0.127 0.000 1.741 180 M HN -0.035 nan 8.290 nan 0.000 0.462 181 F N -1.289 118.678 119.950 0.029 0.000 2.643 181 F HA 0.844 5.371 4.527 0.001 0.000 0.314 181 F C -1.477 174.334 175.800 0.018 0.000 1.096 181 F CA -1.224 56.781 58.000 0.008 0.000 0.953 181 F CB 0.856 39.859 39.000 0.004 0.000 1.345 181 F HN 0.505 nan 8.300 nan 0.000 0.468 182 c N 2.330 121.004 118.600 0.123 0.000 2.370 182 c HA 0.950 5.521 4.570 0.001 0.000 0.354 182 c C 0.150 174.308 174.090 0.113 0.000 1.218 182 c CA 0.155 56.487 56.329 0.005 0.000 2.154 182 c CB 0.284 42.727 42.510 -0.111 0.000 2.391 182 c HN 1.061 nan 8.230 nan 0.000 0.540 183 A N 2.197 125.079 122.820 0.104 0.000 2.547 183 A HA 0.931 5.251 4.320 0.001 0.000 0.297 183 A C -0.162 177.536 177.584 0.190 0.000 1.056 183 A CA 0.410 52.498 52.037 0.084 0.000 0.688 183 A CB 1.110 20.071 19.000 -0.065 0.000 1.282 183 A HN 2.097 nan 8.150 nan 0.000 0.400 184 G N 0.030 108.919 108.800 0.149 0.000 2.225 184 G HA2 0.356 4.316 3.960 0.001 0.000 0.203 184 G HA3 0.356 4.316 3.960 0.001 0.000 0.203 184 G C 1.042 176.108 174.900 0.277 0.000 1.335 184 G CA 0.720 45.950 45.100 0.216 0.000 1.183 184 G HN 2.140 nan 8.290 nan 0.000 0.488 185 T N -0.493 114.050 114.554 -0.019 0.000 2.814 185 T HA -0.247 4.103 4.350 0.001 0.000 0.264 185 T C 1.254 175.956 174.700 0.003 0.000 1.050 185 T CA 2.342 64.431 62.100 -0.018 0.000 1.147 185 T CB -0.426 68.438 68.868 -0.007 0.000 0.833 185 T HN 0.743 nan 8.240 nan 0.000 0.498 186 K N 1.659 122.072 120.400 0.021 0.000 2.511 186 K HA -0.053 4.267 4.320 0.001 0.000 0.280 186 K C 0.207 176.824 176.600 0.028 0.000 1.008 186 K CA 0.070 56.375 56.287 0.029 0.000 1.050 186 K CB 0.291 32.815 32.500 0.040 0.000 0.889 186 K HN 0.222 nan 8.250 nan 0.000 0.484 187 Q N 3.910 123.729 119.800 0.032 0.000 3.254 187 Q HA 0.082 4.423 4.340 0.001 0.000 0.315 187 Q C -0.947 175.080 176.000 0.045 0.000 1.405 187 Q CA 0.550 56.377 55.803 0.039 0.000 0.966 187 Q CB 0.113 28.883 28.738 0.053 0.000 1.706 187 Q HN 0.513 nan 8.270 nan 0.000 0.525 188 E N 0.695 120.919 120.200 0.041 0.000 2.275 188 E HA 0.460 4.810 4.350 0.001 0.000 0.270 188 E C -1.295 175.335 176.600 0.050 0.000 0.882 188 E CA -0.472 55.955 56.400 0.045 0.000 0.758 188 E CB 1.844 31.572 29.700 0.046 0.000 1.195 188 E HN 0.061 nan 8.360 nan 0.000 0.419 189 D N 0.404 120.832 120.400 0.047 0.000 2.710 189 D HA 0.415 5.056 4.640 0.001 0.000 0.276 189 D C -1.367 174.961 176.300 0.046 0.000 1.267 189 D CA -0.356 53.675 54.000 0.051 0.000 0.772 189 D CB 1.592 42.405 40.800 0.022 0.000 1.299 189 D HN 0.453 nan 8.370 nan 0.000 0.421 190 A N 0.052 122.902 122.820 0.051 0.000 2.327 190 A HA 0.631 4.951 4.320 0.001 0.000 0.255 190 A C 0.210 177.792 177.584 -0.003 0.000 1.099 190 A CA -0.016 52.037 52.037 0.028 0.000 0.801 190 A CB 0.422 19.430 19.000 0.013 0.000 1.062 190 A HN 0.667 nan 8.150 nan 0.000 0.496 191 c N -1.572 117.032 118.600 0.006 0.000 3.316 191 c HA 0.480 5.051 4.570 0.001 0.000 0.360 191 c C -0.688 173.421 174.090 0.031 0.000 1.560 191 c CA -0.617 55.716 56.329 0.006 0.000 1.229 191 c CB 0.700 43.213 42.510 0.006 0.000 1.823 191 c HN 0.940 nan 8.230 nan 0.000 0.440 192 Q N 0.667 120.491 119.800 0.041 0.000 2.315 192 Q HA 0.365 4.705 4.340 0.001 0.000 0.289 192 Q C 1.080 177.129 176.000 0.081 0.000 1.044 192 Q CA 1.516 57.362 55.803 0.071 0.000 0.920 192 Q CB 0.393 29.171 28.738 0.066 0.000 1.214 192 Q HN 1.361 nan 8.270 nan 0.000 0.392 193 G N 2.799 111.658 108.800 0.099 0.000 2.279 193 G HA2 -0.236 3.725 3.960 0.001 0.000 0.223 193 G HA3 -0.236 3.725 3.960 0.001 0.000 0.223 193 G C 0.465 175.415 174.900 0.083 0.000 1.015 193 G CA 0.189 45.346 45.100 0.094 0.000 0.621 193 G HN 0.688 nan 8.290 nan 0.000 0.506 194 D N 1.291 121.738 120.400 0.077 0.000 2.323 194 D HA 0.153 4.794 4.640 0.001 0.000 0.209 194 D C 1.388 177.721 176.300 0.054 0.000 0.973 194 D CA 0.861 54.902 54.000 0.068 0.000 0.874 194 D CB -0.028 40.805 40.800 0.055 0.000 0.930 194 D HN 0.407 nan 8.370 nan 0.000 0.521 195 S N -0.326 115.415 115.700 0.068 0.000 2.573 195 S HA 0.247 4.717 4.470 0.001 0.000 0.297 195 S C 1.609 176.192 174.600 -0.028 0.000 1.280 195 S CA 0.794 59.044 58.200 0.083 0.000 1.061 195 S CB 0.870 64.219 63.200 0.249 0.000 0.812 195 S HN 0.493 nan 8.310 nan 0.000 0.500 196 G N 2.067 110.844 108.800 -0.039 0.000 2.268 196 G HA2 -0.196 3.764 3.960 0.001 0.000 0.240 196 G HA3 -0.196 3.764 3.960 0.001 0.000 0.240 196 G C 0.479 175.386 174.900 0.011 0.000 1.010 196 G CA 0.046 45.097 45.100 -0.081 0.000 0.618 196 G HN 1.154 nan 8.290 nan 0.000 0.516 197 G N 0.748 109.579 108.800 0.051 0.000 2.653 197 G HA2 0.537 4.498 3.960 0.001 0.000 0.265 197 G HA3 0.537 4.498 3.960 0.001 0.000 0.265 197 G C -2.229 172.769 174.900 0.163 0.000 1.237 197 G CA -0.291 44.872 45.100 0.104 0.000 0.946 197 G HN 0.328 nan 8.290 nan 0.000 0.522 198 P HA 0.151 nan 4.420 nan 0.000 0.275 198 P C -0.681 176.776 177.300 0.263 0.000 1.227 198 P CA 0.040 63.269 63.100 0.215 0.000 0.781 198 P CB 0.846 32.696 31.700 0.251 0.000 0.906 199 H N 3.065 122.226 119.070 0.152 0.000 2.727 199 H HA 0.462 5.018 4.556 0.001 0.000 0.330 199 H C -1.243 174.128 175.328 0.071 0.000 0.986 199 H CA -0.734 55.364 56.048 0.084 0.000 1.251 199 H CB 1.101 30.849 29.762 -0.023 0.000 1.493 199 H HN 0.170 nan 8.280 nan 0.000 0.515 200 V N 2.733 122.596 119.914 -0.085 0.000 2.960 200 V HA 0.715 4.835 4.120 0.001 0.000 0.315 200 V C -0.271 175.841 176.094 0.030 0.000 1.087 200 V CA -0.755 61.557 62.300 0.020 0.000 0.982 200 V CB 1.862 33.651 31.823 -0.056 0.000 1.039 200 V HN 0.756 nan 8.190 nan 0.000 0.437 201 T N 2.661 117.318 114.554 0.171 0.000 2.879 201 T HA 0.492 4.843 4.350 0.001 0.000 0.290 201 T C -0.426 174.377 174.700 0.171 0.000 0.993 201 T CA -0.473 61.730 62.100 0.173 0.000 0.975 201 T CB 1.493 70.487 68.868 0.209 0.000 0.981 201 T HN 0.904 nan 8.240 nan 0.000 0.439 202 R N 2.597 123.108 120.500 0.018 0.000 2.340 202 R HA 0.517 4.858 4.340 0.001 0.000 0.300 202 R C -1.452 174.907 176.300 0.098 0.000 1.069 202 R CA -0.373 55.583 56.100 -0.240 0.000 0.984 202 R CB 0.394 30.417 30.300 -0.462 0.000 1.003 202 R HN 0.576 nan 8.270 nan 0.000 0.459 203 F N 4.381 124.363 119.950 0.052 0.000 2.579 203 F HA 0.254 4.782 4.527 0.001 0.000 0.325 203 F C -0.611 175.269 175.800 0.134 0.000 1.162 203 F CA -0.710 57.360 58.000 0.117 0.000 0.946 203 F CB 1.086 40.209 39.000 0.204 0.000 1.211 203 F HN 0.668 nan 8.300 nan 0.000 0.447 204 K N 6.137 126.201 120.400 -0.559 0.000 3.451 204 K HA -0.243 4.077 4.320 0.001 0.000 0.273 204 K C -0.330 176.180 176.600 -0.150 0.000 0.944 204 K CA 1.135 57.191 56.287 -0.386 0.000 0.734 204 K CB -1.039 31.200 32.500 -0.434 0.000 1.437 204 K HN 0.889 nan 8.250 nan 0.000 0.454 205 D N -2.385 117.924 120.400 -0.151 0.000 3.059 205 D HA -0.145 4.495 4.640 0.001 0.000 0.213 205 D C -0.361 175.899 176.300 -0.067 0.000 1.144 205 D CA 2.005 55.951 54.000 -0.090 0.000 0.975 205 D CB -1.071 39.715 40.800 -0.024 0.000 1.125 205 D HN 0.503 nan 8.370 nan 0.000 0.412 206 T N 0.414 114.909 114.554 -0.099 0.000 2.807 206 T HA 0.488 4.838 4.350 0.001 0.000 0.279 206 T C -0.243 174.278 174.700 -0.299 0.000 0.993 206 T CA -0.492 61.534 62.100 -0.123 0.000 0.970 206 T CB 1.215 70.037 68.868 -0.076 0.000 0.950 206 T HN -0.090 nan 8.240 nan 0.000 0.441 207 Y N 1.961 122.074 120.300 -0.311 0.000 2.326 207 Y HA 0.570 5.121 4.550 0.001 0.000 0.337 207 Y C -0.301 175.206 175.900 -0.654 0.000 1.023 207 Y CA -1.000 56.882 58.100 -0.363 0.000 1.143 207 Y CB 0.708 38.883 38.460 -0.474 0.000 1.183 207 Y HN 0.547 nan 8.280 nan 0.000 0.485 208 F N 1.490 121.425 119.950 -0.025 0.000 2.495 208 F HA 0.495 5.022 4.527 0.001 0.000 0.327 208 F C -0.386 175.400 175.800 -0.023 0.000 1.103 208 F CA -1.398 56.597 58.000 -0.009 0.000 0.949 208 F CB 1.292 40.362 39.000 0.118 0.000 1.142 208 F HN 0.051 nan 8.300 nan 0.000 0.457 209 V N 2.145 122.130 119.914 0.118 0.000 2.485 209 V HA 0.100 4.220 4.120 0.001 0.000 0.287 209 V C 0.660 176.883 176.094 0.215 0.000 1.022 209 V CA 0.674 63.047 62.300 0.121 0.000 1.067 209 V CB 0.369 32.253 31.823 0.102 0.000 0.967 209 V HN 1.056 nan 8.190 nan 0.000 0.479 210 T N 0.612 115.332 114.554 0.277 0.000 2.954 210 T HA 0.457 4.808 4.350 0.001 0.000 0.252 210 T C 0.637 175.528 174.700 0.318 0.000 0.983 210 T CA 0.431 62.696 62.100 0.275 0.000 0.941 210 T CB 0.819 69.882 68.868 0.325 0.000 1.141 210 T HN 0.976 nan 8.240 nan 0.000 0.500 211 G N 0.501 109.518 108.800 0.362 0.000 2.684 211 G HA2 0.674 4.634 3.960 0.001 0.000 0.290 211 G HA3 0.674 4.634 3.960 0.001 0.000 0.290 211 G C -2.039 173.052 174.900 0.319 0.000 1.425 211 G CA -0.991 44.309 45.100 0.333 0.000 0.822 211 G HN 0.316 nan 8.290 nan 0.000 0.482 212 I N 0.607 121.348 120.570 0.284 0.000 2.465 212 I HA 0.288 4.459 4.170 0.001 0.000 0.291 212 I C 0.060 176.291 176.117 0.191 0.000 1.014 212 I CA -1.093 60.342 61.300 0.224 0.000 1.093 212 I CB 2.314 40.398 38.000 0.140 0.000 1.267 212 I HN 0.167 nan 8.210 nan 0.000 0.431 213 V N 5.072 125.077 119.914 0.153 0.000 2.509 213 V HA -0.034 4.086 4.120 0.001 0.000 0.297 213 V C 0.853 176.944 176.094 -0.004 0.000 1.014 213 V CA 0.745 63.004 62.300 -0.069 0.000 1.127 213 V CB 0.707 32.525 31.823 -0.009 0.000 0.925 213 V HN 0.983 nan 8.190 nan 0.000 0.480 214 S N 5.069 120.722 115.700 -0.078 0.000 3.142 214 S HA 0.348 4.818 4.470 0.001 0.000 0.223 214 S C -0.029 174.791 174.600 0.366 0.000 0.939 214 S CA 0.039 58.380 58.200 0.235 0.000 0.826 214 S CB 0.541 63.886 63.200 0.242 0.000 0.823 214 S HN 0.886 nan 8.310 nan 0.000 0.612 215 W N -0.171 121.098 121.300 -0.051 0.000 2.959 215 W HA 0.634 5.294 4.660 0.000 0.000 0.358 215 W C -0.790 175.648 176.519 -0.135 0.000 1.228 215 W CA -0.634 56.651 57.345 -0.101 0.000 1.183 215 W CB 0.414 29.770 29.460 -0.174 0.000 1.467 215 W HN 0.550 nan 8.180 nan 0.000 0.578 216 G N 0.466 109.379 108.800 0.188 0.000 2.655 216 G HA2 0.381 4.342 3.960 0.001 0.000 0.296 216 G HA3 0.381 4.342 3.960 0.001 0.000 0.296 216 G C -2.001 173.017 174.900 0.195 0.000 1.485 216 G CA -0.933 44.188 45.100 0.033 0.000 0.869 216 G HN 0.410 nan 8.290 nan 0.000 0.540 217 E N 1.017 121.332 120.200 0.191 0.000 1.932 217 E HA 0.453 4.804 4.350 0.001 0.000 0.275 217 E C 0.977 177.620 176.600 0.072 0.000 1.159 217 E CA 0.675 57.187 56.400 0.188 0.000 0.905 217 E CB 0.863 30.696 29.700 0.222 0.000 1.059 217 E HN 1.378 nan 8.360 nan 0.000 0.400 221 A N 1.393 124.185 122.820 -0.046 0.000 2.832 221 A HA -0.251 4.070 4.320 0.001 0.000 0.280 221 A C 1.098 178.656 177.584 -0.043 0.000 1.464 221 A CA 1.897 53.916 52.037 -0.030 0.000 0.804 221 A CB -1.321 17.677 19.000 -0.004 0.000 1.020 221 A HN 1.002 nan 8.150 nan 0.000 0.563 222 R N -0.417 120.047 120.500 -0.059 0.000 0.595 222 R HA 0.310 4.651 4.340 0.001 0.000 0.044 222 R C 2.010 178.257 176.300 -0.089 0.000 0.435 222 R CA 1.098 57.161 56.100 -0.061 0.000 2.175 222 R CB -0.805 29.463 30.300 -0.053 0.000 0.479 222 R HN 1.459 nan 8.270 nan 0.000 0.808 223 G N 1.198 109.885 108.800 -0.190 0.000 2.374 223 G HA2 -0.306 3.655 3.960 0.001 0.000 0.322 223 G HA3 -0.306 3.655 3.960 0.001 0.000 0.322 223 G C -0.224 174.464 174.900 -0.353 0.000 0.986 223 G CA 1.428 46.386 45.100 -0.237 0.000 0.712 223 G HN 0.304 nan 8.290 nan 0.000 0.525 224 K N -0.953 119.211 120.400 -0.394 0.000 2.267 224 K HA 0.623 4.944 4.320 0.001 0.000 0.246 224 K C -0.799 175.503 176.600 -0.497 0.000 0.954 224 K CA -0.767 55.307 56.287 -0.355 0.000 0.824 224 K CB 1.679 34.096 32.500 -0.139 0.000 1.167 224 K HN 0.135 nan 8.250 nan 0.000 0.431 225 Y N -1.021 119.251 120.300 -0.047 0.000 2.650 225 Y HA 0.473 5.024 4.550 0.001 0.000 0.331 225 Y C 1.138 176.957 175.900 -0.135 0.000 1.082 225 Y CA -0.952 57.113 58.100 -0.057 0.000 1.171 225 Y CB 1.063 39.503 38.460 -0.033 0.000 1.326 225 Y HN 0.684 nan 8.280 nan 0.000 0.513 226 G N 1.477 110.324 108.800 0.079 0.000 2.403 226 G HA2 0.465 4.426 3.960 0.001 0.000 0.259 226 G HA3 0.465 4.426 3.960 0.001 0.000 0.259 226 G C -0.814 173.865 174.900 -0.368 0.000 1.244 226 G CA -0.365 44.633 45.100 -0.170 0.000 0.849 226 G HN 0.322 nan 8.290 nan 0.000 0.532 227 I N 1.874 122.003 120.570 -0.736 0.000 2.377 227 I HA 0.351 4.521 4.170 0.001 0.000 0.293 227 I C -0.827 174.749 176.117 -0.901 0.000 0.987 227 I CA -1.118 59.655 61.300 -0.877 0.000 1.185 227 I CB 0.999 38.036 38.000 -1.604 0.000 1.341 227 I HN 0.353 nan 8.210 nan 0.000 0.455 228 Y N 2.659 122.544 120.300 -0.693 0.000 2.446 228 Y HA 0.355 4.905 4.550 0.001 0.000 0.345 228 Y C 0.856 176.534 175.900 -0.371 0.000 0.984 228 Y CA -0.854 56.873 58.100 -0.622 0.000 1.058 228 Y CB 1.628 39.402 38.460 -1.144 0.000 1.220 228 Y HN 0.431 nan 8.280 nan 0.000 0.455 229 T N 3.098 117.680 114.554 0.047 0.000 2.888 229 T HA 0.036 4.387 4.350 0.001 0.000 0.301 229 T C 0.019 174.885 174.700 0.277 0.000 1.001 229 T CA -0.396 61.810 62.100 0.176 0.000 1.147 229 T CB 0.110 69.085 68.868 0.179 0.000 0.931 229 T HN 0.372 nan 8.240 nan 0.000 0.541 230 K N 3.822 124.419 120.400 0.329 0.000 2.262 230 K HA 0.203 4.524 4.320 0.001 0.000 0.288 230 K C 0.905 177.664 176.600 0.266 0.000 1.090 230 K CA -0.352 56.154 56.287 0.366 0.000 0.918 230 K CB 0.242 32.882 32.500 0.233 0.000 1.139 230 K HN 0.371 nan 8.250 nan 0.000 0.462 231 V N 3.232 123.323 119.914 0.295 0.000 2.515 231 V HA -0.240 3.881 4.120 0.001 0.000 0.250 231 V C 2.351 178.554 176.094 0.182 0.000 1.058 231 V CA 2.292 64.770 62.300 0.297 0.000 1.064 231 V CB -0.630 31.356 31.823 0.272 0.000 0.675 231 V HN 0.970 nan 8.190 nan 0.000 0.461 232 T N -0.848 113.746 114.554 0.067 0.000 2.803 232 T HA -0.203 4.148 4.350 0.001 0.000 0.269 232 T C 1.859 176.510 174.700 -0.082 0.000 1.052 232 T CA 1.497 63.593 62.100 -0.007 0.000 1.136 232 T CB -0.507 68.318 68.868 -0.073 0.000 0.864 232 T HN 0.478 nan 8.240 nan 0.000 0.467 233 A N 0.300 122.978 122.820 -0.236 0.000 2.125 233 A HA 0.250 4.571 4.320 0.001 0.000 0.219 233 A C 1.479 178.702 177.584 -0.601 0.000 1.156 233 A CA 0.750 52.468 52.037 -0.532 0.000 0.671 233 A CB -0.704 17.755 19.000 -0.903 0.000 0.794 233 A HN 0.589 nan 8.150 nan 0.000 0.459 234 F N -1.626 118.392 119.950 0.114 0.000 2.729 234 F HA 0.329 4.856 4.527 0.001 0.000 0.315 234 F C 1.333 177.307 175.800 0.290 0.000 1.102 234 F CA -0.666 57.468 58.000 0.224 0.000 1.204 234 F CB -0.198 38.914 39.000 0.187 0.000 1.052 234 F HN 0.017 nan 8.300 nan 0.000 0.551 235 L N 0.181 121.586 121.223 0.304 0.000 2.079 235 L HA -0.223 4.117 4.340 0.001 0.000 0.210 235 L C 2.675 179.681 176.870 0.226 0.000 1.081 235 L CA 1.561 56.546 54.840 0.242 0.000 0.752 235 L CB -0.396 41.756 42.059 0.154 0.000 0.896 235 L HN 0.105 nan 8.230 nan 0.000 0.433 236 K N -0.587 119.949 120.400 0.226 0.000 2.057 236 K HA -0.241 4.079 4.320 0.001 0.000 0.206 236 K C 2.134 178.875 176.600 0.236 0.000 1.050 236 K CA 1.555 57.954 56.287 0.187 0.000 0.935 236 K CB -0.253 32.346 32.500 0.165 0.000 0.715 236 K HN 0.298 nan 8.250 nan 0.000 0.439 237 W N 1.592 123.005 121.300 0.188 0.000 2.358 237 W HA -0.159 4.502 4.660 0.001 0.000 0.303 237 W C 1.524 178.108 176.519 0.108 0.000 1.208 237 W CA 1.457 58.911 57.345 0.183 0.000 1.274 237 W CB -0.151 29.520 29.460 0.353 0.000 1.138 237 W HN -0.017 nan 8.180 nan 0.000 0.515 238 I N 0.590 121.358 120.570 0.331 0.000 2.179 238 I HA -0.337 3.834 4.170 0.001 0.000 0.242 238 I C 2.203 178.234 176.117 -0.142 0.000 1.088 238 I CA 1.840 63.176 61.300 0.059 0.000 1.357 238 I CB -0.730 37.406 38.000 0.226 0.000 1.051 238 I HN -0.096 nan 8.210 nan 0.000 0.409 239 D N 0.770 121.145 120.400 -0.043 0.000 2.116 239 D HA -0.176 4.465 4.640 0.001 0.000 0.193 239 D C 2.361 178.566 176.300 -0.158 0.000 0.998 239 D CA 1.296 55.247 54.000 -0.082 0.000 0.836 239 D CB -0.244 40.550 40.800 -0.011 0.000 0.951 239 D HN 0.286 nan 8.370 nan 0.000 0.449 240 R N 0.345 120.743 120.500 -0.171 0.000 2.096 240 R HA -0.030 4.311 4.340 0.001 0.000 0.235 240 R C 2.421 178.523 176.300 -0.330 0.000 1.127 240 R CA 1.068 57.039 56.100 -0.214 0.000 0.968 240 R CB -0.178 30.008 30.300 -0.190 0.000 0.861 240 R HN 0.060 nan 8.270 nan 0.000 0.440 241 S N 0.757 116.142 115.700 -0.525 0.000 2.402 241 S HA -0.052 4.418 4.470 0.001 0.000 0.229 241 S C 1.836 176.153 174.600 -0.471 0.000 1.021 241 S CA 1.132 58.991 58.200 -0.569 0.000 0.974 241 S CB 0.019 62.702 63.200 -0.862 0.000 0.800 241 S HN 0.267 nan 8.310 nan 0.000 0.484 242 M N 0.318 119.580 119.600 -0.562 0.000 2.514 242 M HA 0.125 4.605 4.480 0.001 0.000 0.258 242 M C 1.814 177.901 176.300 -0.355 0.000 1.119 242 M CA 0.745 55.543 55.300 -0.837 0.000 1.111 242 M CB -0.032 32.111 32.600 -0.762 0.000 1.390 242 M HN 0.081 nan 8.290 nan 0.000 0.475 243 K N -0.394 119.878 120.400 -0.213 0.000 2.365 243 K HA 0.022 4.343 4.320 0.001 0.000 0.197 243 K C 1.621 178.184 176.600 -0.062 0.000 1.042 243 K CA 0.854 57.080 56.287 -0.101 0.000 0.987 243 K CB 0.121 32.571 32.500 -0.084 0.000 0.779 243 K HN 0.229 nan 8.250 nan 0.000 0.484 244 T N 0.856 115.367 114.554 -0.073 0.000 2.737 244 T HA -0.186 4.165 4.350 0.001 0.000 0.269 244 T C 0.631 175.328 174.700 -0.006 0.000 1.040 244 T CA 0.984 63.062 62.100 -0.037 0.000 1.142 244 T CB -0.228 68.621 68.868 -0.033 0.000 0.861 244 T HN 0.339 nan 8.240 nan 0.000 0.456 245 R N -0.262 120.268 120.500 0.051 0.000 3.772 245 R HA -0.153 4.188 4.340 0.001 0.000 0.499 245 R C 0.945 177.204 176.300 -0.067 0.000 0.241 245 R CA 0.637 56.755 56.100 0.029 0.000 1.562 245 R CB -1.664 28.619 30.300 -0.029 0.000 0.987 245 R HN 0.532 nan 8.270 nan 0.000 0.571 246 G N 0.273 108.966 108.800 -0.178 0.000 2.611 246 G HA2 0.445 4.405 3.960 0.001 0.000 0.273 246 G HA3 0.445 4.405 3.960 0.001 0.000 0.273 246 G C -0.049 174.782 174.900 -0.115 0.000 1.305 246 G CA -0.611 44.363 45.100 -0.210 0.000 1.010 246 G HN 0.357 nan 8.290 nan 0.000 0.509 247 L N 0.866 122.026 121.223 -0.104 0.000 2.456 247 L HA 0.225 4.565 4.340 0.001 0.000 0.272 247 L C -1.265 175.572 176.870 -0.055 0.000 1.189 247 L CA -1.361 53.439 54.840 -0.066 0.000 0.846 247 L CB -0.365 41.660 42.059 -0.057 0.000 1.111 247 L HN 0.357 nan 8.230 nan 0.000 0.475 248 P HA 0.000 nan 4.420 nan 0.000 0.216 248 P CA 0.000 63.081 63.100 -0.033 0.000 0.800 248 P CB 0.000 31.685 31.700 -0.026 0.000 0.726