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 2plr_1_B DATA FIRST_RESID 3 DATA SEQUENCE KGVLIAFEGI DGSGKSSQAT LLKDWIELKR DVYLTEXXXS DWIHDIIKEA DATA SEQUENCE KKKDLLTPLT FSLIHATDFS DRYERYILPX LKSGFIVISD RYIYTAYARD DATA SEQUENCE SVRGVDIDWV KKLYSFAIKP DITFYIRVSP DIALERIKKS KRKIKPQEAG DATA SEQUENCE ADIFPGLSPE EGFLKYQGLI TEVYDKLVKD ENFIVIDGTK TPKEIQIQIR DATA SEQUENCE KFVGELIDNS F 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.615 176.600 0.026 0.000 0.988 3 K CA 0.000 56.303 56.287 0.026 0.000 0.838 3 K CB 0.000 32.511 32.500 0.018 0.000 1.064 4 G N 1.419 110.245 108.800 0.044 0.000 2.390 4 G HA2 0.483 3.941 3.960 -0.836 0.000 0.270 4 G HA3 0.483 3.941 3.960 -0.836 0.000 0.270 4 G C -0.314 174.621 174.900 0.059 0.000 1.211 4 G CA -0.160 44.977 45.100 0.063 0.000 0.842 4 G HN -0.044 nan 8.290 nan 0.000 0.519 5 V N 3.209 123.162 119.914 0.065 0.000 2.487 5 V HA 0.363 3.981 4.120 -0.836 0.000 0.298 5 V C -0.500 175.632 176.094 0.063 0.000 1.028 5 V CA -0.833 61.501 62.300 0.056 0.000 0.860 5 V CB 1.578 33.432 31.823 0.051 0.000 0.991 5 V HN 0.678 nan 8.190 nan 0.000 0.427 6 L N 6.941 128.185 121.223 0.035 0.000 2.272 6 L HA 0.653 4.491 4.340 -0.836 0.000 0.289 6 L C -0.612 176.229 176.870 -0.050 0.000 1.032 6 L CA 0.252 55.090 54.840 -0.003 0.000 0.810 6 L CB 0.859 42.892 42.059 -0.042 0.000 1.205 6 L HN 0.546 nan 8.230 nan 0.000 0.422 7 I N 5.474 126.031 120.570 -0.021 0.000 2.389 7 I HA 0.638 4.306 4.170 -0.836 0.000 0.288 7 I C -0.109 175.975 176.117 -0.054 0.000 0.999 7 I CA -0.584 60.688 61.300 -0.047 0.000 1.129 7 I CB 1.707 39.766 38.000 0.098 0.000 1.288 7 I HN 0.761 nan 8.210 nan 0.000 0.444 8 A N 6.465 129.172 122.820 -0.188 0.000 2.340 8 A HA 0.836 4.654 4.320 -0.836 0.000 0.331 8 A C -1.224 176.249 177.584 -0.185 0.000 1.140 8 A CA -0.316 51.656 52.037 -0.109 0.000 0.801 8 A CB 0.731 19.643 19.000 -0.147 0.000 1.234 8 A HN 0.556 nan 8.150 nan 0.000 0.469 9 F N 1.250 121.203 119.950 0.006 0.000 2.467 9 F HA 0.484 4.508 4.527 -0.839 0.000 0.336 9 F C 0.378 176.134 175.800 -0.075 0.000 1.123 9 F CA -0.078 57.925 58.000 0.004 0.000 0.964 9 F CB 2.039 41.059 39.000 0.034 0.000 1.136 9 F HN 0.493 nan 8.300 nan 0.000 0.447 10 E N 1.803 121.961 120.200 -0.071 0.000 2.312 10 E HA 0.819 4.667 4.350 -0.836 0.000 0.267 10 E C -0.337 176.107 176.600 -0.260 0.000 0.894 10 E CA -0.891 55.340 56.400 -0.282 0.000 0.773 10 E CB 2.453 31.727 29.700 -0.710 0.000 1.241 10 E HN 0.807 nan 8.360 nan 0.000 0.432 11 G N 0.646 109.267 108.800 -0.299 0.000 2.328 11 G HA2 0.247 3.705 3.960 -0.836 0.000 0.299 11 G HA3 0.247 3.705 3.960 -0.836 0.000 0.299 11 G C -0.628 174.406 174.900 0.223 0.000 1.435 11 G CA -0.718 44.379 45.100 -0.005 0.000 0.865 11 G HN 0.506 nan 8.290 nan 0.000 0.601 12 I N -1.312 119.424 120.570 0.277 0.000 3.138 12 I HA 0.430 4.098 4.170 -0.836 0.000 0.288 12 I C -0.412 175.821 176.117 0.194 0.000 1.148 12 I CA -0.699 60.736 61.300 0.224 0.000 1.315 12 I CB 0.530 38.602 38.000 0.119 0.000 1.426 12 I HN 0.283 nan 8.210 nan 0.000 0.615 13 D N 2.918 123.439 120.400 0.201 0.000 2.458 13 D HA 0.223 4.361 4.640 -0.836 0.000 0.243 13 D C 1.056 177.566 176.300 0.349 0.000 1.146 13 D CA 1.476 55.639 54.000 0.272 0.000 0.877 13 D CB 1.195 42.208 40.800 0.354 0.000 1.176 13 D HN 1.044 nan 8.370 nan 0.000 0.461 14 G N 1.787 110.725 108.800 0.230 0.000 2.175 14 G HA2 -0.348 3.111 3.960 -0.836 0.000 0.244 14 G HA3 -0.348 3.111 3.960 -0.836 0.000 0.244 14 G C 1.097 176.076 174.900 0.132 0.000 0.982 14 G CA 0.620 45.829 45.100 0.180 0.000 0.641 14 G HN 0.545 nan 8.290 nan 0.000 0.527 15 S N -0.497 115.277 115.700 0.124 0.000 2.496 15 S HA 0.400 4.368 4.470 -0.836 0.000 0.224 15 S C 2.267 176.888 174.600 0.035 0.000 0.996 15 S CA 1.525 59.771 58.200 0.078 0.000 0.927 15 S CB 0.203 63.454 63.200 0.084 0.000 0.774 15 S HN 2.372 nan 8.310 nan 0.000 0.524 16 G N 2.312 111.130 108.800 0.030 0.000 2.157 16 G HA2 -0.337 3.121 3.960 -0.836 0.000 0.239 16 G HA3 -0.337 3.121 3.960 -0.836 0.000 0.239 16 G C 0.753 175.630 174.900 -0.039 0.000 0.982 16 G CA 0.430 45.522 45.100 -0.012 0.000 0.650 16 G HN 0.736 nan 8.290 nan 0.000 0.527 17 K N 0.286 120.688 120.400 0.002 0.000 2.103 17 K HA -0.000 3.818 4.320 -0.836 0.000 0.207 17 K C 2.282 178.794 176.600 -0.146 0.000 1.048 17 K CA 2.003 58.291 56.287 0.003 0.000 0.930 17 K CB -0.430 32.130 32.500 0.101 0.000 0.716 17 K HN 0.249 nan 8.250 nan 0.000 0.444 18 S N 0.917 116.565 115.700 -0.087 0.000 2.368 18 S HA -0.148 3.820 4.470 -0.836 0.000 0.224 18 S C 2.134 176.625 174.600 -0.182 0.000 1.029 18 S CA 1.336 59.466 58.200 -0.117 0.000 0.988 18 S CB -0.300 62.874 63.200 -0.042 0.000 0.838 18 S HN 0.528 nan 8.310 nan 0.000 0.462 19 S N 0.982 116.594 115.700 -0.147 0.000 2.356 19 S HA -0.142 3.826 4.470 -0.836 0.000 0.223 19 S C 2.024 176.487 174.600 -0.228 0.000 1.032 19 S CA 1.056 59.168 58.200 -0.147 0.000 1.005 19 S CB -0.357 62.784 63.200 -0.099 0.000 0.867 19 S HN 0.352 nan 8.310 nan 0.000 0.449 20 Q N 0.786 120.404 119.800 -0.304 0.000 2.124 20 Q HA 0.008 3.846 4.340 -0.836 0.000 0.202 20 Q C 2.490 178.033 176.000 -0.762 0.000 0.977 20 Q CA 1.464 57.016 55.803 -0.419 0.000 0.850 20 Q CB -0.924 27.619 28.738 -0.325 0.000 0.901 20 Q HN 0.675 nan 8.270 nan 0.000 0.429 21 A N 0.439 122.614 122.820 -1.074 0.000 1.873 21 A HA -0.143 3.676 4.320 -0.836 0.000 0.215 21 A C 2.355 179.709 177.584 -0.383 0.000 1.186 21 A CA 1.963 53.373 52.037 -1.045 0.000 0.616 21 A CB -0.796 17.782 19.000 -0.703 0.000 0.823 21 A HN 0.380 nan 8.150 nan 0.000 0.442 22 T N 0.558 114.950 114.554 -0.270 0.000 2.777 22 T HA -0.064 3.784 4.350 -0.836 0.000 0.266 22 T C 1.815 176.464 174.700 -0.085 0.000 1.040 22 T CA 1.403 63.420 62.100 -0.138 0.000 1.141 22 T CB -0.392 68.411 68.868 -0.109 0.000 0.868 22 T HN 0.345 nan 8.240 nan 0.000 0.444 23 L N 0.363 121.520 121.223 -0.110 0.000 2.083 23 L HA -0.069 3.769 4.340 -0.836 0.000 0.209 23 L C 2.433 179.318 176.870 0.024 0.000 1.083 23 L CA 0.762 55.572 54.840 -0.050 0.000 0.752 23 L CB -0.513 41.493 42.059 -0.089 0.000 0.899 23 L HN 0.222 nan 8.230 nan 0.000 0.433 24 L N -0.003 121.223 121.223 0.005 0.000 2.056 24 L HA -0.193 3.645 4.340 -0.836 0.000 0.207 24 L C 2.577 179.582 176.870 0.225 0.000 1.078 24 L CA 1.749 56.687 54.840 0.164 0.000 0.749 24 L CB -0.671 41.520 42.059 0.221 0.000 0.901 24 L HN 0.097 nan 8.230 nan 0.000 0.433 25 K N -0.170 120.298 120.400 0.113 0.000 2.026 25 K HA -0.203 3.615 4.320 -0.836 0.000 0.208 25 K C 1.684 178.344 176.600 0.101 0.000 1.048 25 K CA 1.932 58.277 56.287 0.096 0.000 0.929 25 K CB -0.429 32.086 32.500 0.026 0.000 0.713 25 K HN 0.411 nan 8.250 nan 0.000 0.439 26 D N -0.580 119.876 120.400 0.094 0.000 2.182 26 D HA -0.187 3.951 4.640 -0.836 0.000 0.201 26 D C 1.636 178.027 176.300 0.152 0.000 0.986 26 D CA 0.919 54.976 54.000 0.095 0.000 0.847 26 D CB -0.300 40.547 40.800 0.078 0.000 0.942 26 D HN 0.390 nan 8.370 nan 0.000 0.467 27 W N 1.260 122.564 121.300 0.007 0.000 2.480 27 W HA 0.088 4.245 4.660 -0.839 0.000 0.299 27 W C 2.059 178.592 176.519 0.023 0.000 1.187 27 W CA 0.499 57.854 57.345 0.016 0.000 1.347 27 W CB -0.342 29.129 29.460 0.019 0.000 1.121 27 W HN -0.197 nan 8.180 nan 0.000 0.533 28 I N 0.729 121.315 120.570 0.026 0.000 2.454 28 I HA -0.263 3.406 4.170 -0.836 0.000 0.254 28 I C 2.226 178.220 176.117 -0.206 0.000 1.156 28 I CA 1.712 62.892 61.300 -0.200 0.000 1.433 28 I CB -0.653 37.359 38.000 0.020 0.000 1.082 28 I HN 0.090 nan 8.210 nan 0.000 0.432 29 E N 1.272 121.417 120.200 -0.092 0.000 2.267 29 E HA -0.196 3.652 4.350 -0.836 0.000 0.197 29 E C 2.137 178.668 176.600 -0.115 0.000 0.998 29 E CA 0.818 57.175 56.400 -0.071 0.000 0.830 29 E CB 0.048 29.745 29.700 -0.005 0.000 0.751 29 E HN 0.530 nan 8.360 nan 0.000 0.491 30 L N -0.391 120.727 121.223 -0.176 0.000 2.395 30 L HA -0.043 3.795 4.340 -0.836 0.000 0.218 30 L C 1.795 178.556 176.870 -0.182 0.000 1.130 30 L CA 0.768 55.509 54.840 -0.165 0.000 0.826 30 L CB 0.023 41.966 42.059 -0.193 0.000 0.941 30 L HN 0.001 nan 8.230 nan 0.000 0.451 31 K N -0.875 119.370 120.400 -0.258 0.000 2.362 31 K HA 0.249 4.067 4.320 -0.836 0.000 0.203 31 K C 0.436 176.828 176.600 -0.348 0.000 1.198 31 K CA 0.182 56.347 56.287 -0.203 0.000 0.908 31 K CB 0.580 32.924 32.500 -0.260 0.000 1.236 31 K HN 0.043 nan 8.250 nan 0.000 0.487 32 R N 0.532 120.776 120.500 -0.426 0.000 2.905 32 R HA 0.290 4.128 4.340 -0.836 0.000 0.260 32 R C -1.259 174.813 176.300 -0.381 0.000 1.086 32 R CA -0.977 54.781 56.100 -0.569 0.000 0.978 32 R CB 0.999 30.915 30.300 -0.640 0.000 1.215 32 R HN -0.039 nan 8.270 nan 0.000 0.480 33 D N 1.342 121.450 120.400 -0.487 0.000 2.390 33 D HA 0.218 4.356 4.640 -0.836 0.000 0.249 33 D C -0.822 175.309 176.300 -0.283 0.000 1.144 33 D CA 0.425 54.075 54.000 -0.583 0.000 0.880 33 D CB 1.650 41.601 40.800 -1.416 0.000 1.182 33 D HN 0.052 nan 8.370 nan 0.000 0.451 34 V N 3.730 123.713 119.914 0.115 0.000 3.087 34 V HA 0.508 4.126 4.120 -0.836 0.000 0.306 34 V C -2.058 174.316 176.094 0.466 0.000 1.187 34 V CA -0.747 61.727 62.300 0.289 0.000 0.999 34 V CB 2.351 34.245 31.823 0.119 0.000 1.049 34 V HN 0.466 nan 8.190 nan 0.000 0.431 35 Y N 5.567 126.008 120.300 0.236 0.000 2.406 35 Y HA 0.765 4.808 4.550 -0.844 0.000 0.340 35 Y C -1.394 174.552 175.900 0.076 0.000 0.975 35 Y CA -1.111 57.053 58.100 0.107 0.000 1.056 35 Y CB 2.015 40.474 38.460 -0.002 0.000 1.210 35 Y HN 0.743 nan 8.280 nan 0.000 0.448 36 L N 6.891 127.731 121.223 -0.639 0.000 2.287 36 L HA 0.502 4.341 4.340 -0.836 0.000 0.287 36 L C -0.071 176.259 176.870 -0.901 0.000 1.022 36 L CA -0.271 54.248 54.840 -0.535 0.000 0.814 36 L CB 1.159 43.061 42.059 -0.262 0.000 1.217 36 L HN 0.813 nan 8.230 nan 0.000 0.420 37 T N 2.299 116.518 114.554 -0.558 0.000 2.928 37 T HA 0.398 4.246 4.350 -0.836 0.000 0.305 37 T C -0.111 174.463 174.700 -0.210 0.000 1.035 37 T CA -0.334 61.560 62.100 -0.343 0.000 1.145 37 T CB 0.378 69.239 68.868 -0.012 0.000 0.963 37 T HN 0.793 nan 8.240 nan 0.000 0.545 43 D N 2.871 123.281 120.400 0.018 0.000 2.248 43 D HA -0.208 3.931 4.640 -0.836 0.000 0.189 43 D C 1.966 178.342 176.300 0.126 0.000 1.011 43 D CA 2.385 56.458 54.000 0.122 0.000 0.868 43 D CB -0.184 40.700 40.800 0.140 0.000 0.931 43 D HN 0.894 nan 8.370 nan 0.000 0.449 44 W N 0.911 122.269 121.300 0.097 0.000 2.387 44 W HA -0.106 4.046 4.660 -0.846 0.000 0.272 44 W C 1.771 178.311 176.519 0.034 0.000 1.224 44 W CA 0.326 57.708 57.345 0.061 0.000 1.210 44 W CB -1.158 28.324 29.460 0.037 0.000 1.125 44 W HN 0.064 nan 8.180 nan 0.000 0.572 45 I N 1.056 121.328 120.570 -0.496 0.000 2.252 45 I HA -0.294 3.374 4.170 -0.836 0.000 0.245 45 I C 2.423 178.392 176.117 -0.246 0.000 1.102 45 I CA 1.883 62.871 61.300 -0.521 0.000 1.385 45 I CB -0.717 36.757 38.000 -0.877 0.000 1.064 45 I HN -0.046 nan 8.210 nan 0.000 0.414 46 H N 0.412 119.439 119.070 -0.073 0.000 2.423 46 H HA -0.130 3.925 4.556 -0.835 0.000 0.297 46 H C 1.745 177.100 175.328 0.044 0.000 1.075 46 H CA 1.291 57.342 56.048 0.006 0.000 1.342 46 H CB -0.141 29.624 29.762 0.004 0.000 1.395 46 H HN 0.272 nan 8.280 nan 0.000 0.530 47 D N 0.228 120.733 120.400 0.175 0.000 2.178 47 D HA -0.096 4.042 4.640 -0.836 0.000 0.202 47 D C 2.095 178.475 176.300 0.132 0.000 0.974 47 D CA 0.752 54.843 54.000 0.152 0.000 0.841 47 D CB -0.036 40.867 40.800 0.172 0.000 0.953 47 D HN 0.408 nan 8.370 nan 0.000 0.478 48 I N 0.668 121.323 120.570 0.142 0.000 2.252 48 I HA -0.189 3.479 4.170 -0.836 0.000 0.245 48 I C 2.358 178.533 176.117 0.097 0.000 1.102 48 I CA 0.658 62.038 61.300 0.133 0.000 1.385 48 I CB -0.071 38.031 38.000 0.170 0.000 1.064 48 I HN -0.069 nan 8.210 nan 0.000 0.414 49 I N 0.798 121.417 120.570 0.082 0.000 2.226 49 I HA -0.312 3.357 4.170 -0.836 0.000 0.245 49 I C 2.599 178.748 176.117 0.053 0.000 1.100 49 I CA 1.391 62.728 61.300 0.062 0.000 1.374 49 I CB -0.357 37.675 38.000 0.053 0.000 1.057 49 I HN 0.183 nan 8.210 nan 0.000 0.413 50 K N 1.094 121.537 120.400 0.071 0.000 2.026 50 K HA -0.257 3.561 4.320 -0.836 0.000 0.208 50 K C 2.099 178.729 176.600 0.049 0.000 1.048 50 K CA 1.674 57.998 56.287 0.060 0.000 0.929 50 K CB -0.006 32.537 32.500 0.072 0.000 0.713 50 K HN 0.034 nan 8.250 nan 0.000 0.439 51 E N 0.270 120.505 120.200 0.058 0.000 2.106 51 E HA -0.067 3.781 4.350 -0.836 0.000 0.192 51 E C 1.601 178.225 176.600 0.040 0.000 0.984 51 E CA 1.336 57.765 56.400 0.049 0.000 0.806 51 E CB -0.221 29.514 29.700 0.058 0.000 0.750 51 E HN 0.403 nan 8.360 nan 0.000 0.458 52 A N 0.790 123.636 122.820 0.043 0.000 1.972 52 A HA -0.206 3.612 4.320 -0.836 0.000 0.219 52 A C 1.994 179.588 177.584 0.015 0.000 1.169 52 A CA 1.690 53.745 52.037 0.031 0.000 0.635 52 A CB -0.392 18.628 19.000 0.034 0.000 0.810 52 A HN 0.197 nan 8.150 nan 0.000 0.446 53 K N -0.124 120.284 120.400 0.013 0.000 2.148 53 K HA -0.105 3.714 4.320 -0.836 0.000 0.204 53 K C 1.784 178.389 176.600 0.008 0.000 1.050 53 K CA 1.471 57.760 56.287 0.004 0.000 0.942 53 K CB -0.134 32.369 32.500 0.006 0.000 0.724 53 K HN 0.441 nan 8.250 nan 0.000 0.446 54 K N 0.795 121.204 120.400 0.015 0.000 2.365 54 K HA -0.069 3.749 4.320 -0.836 0.000 0.199 54 K C 1.235 177.842 176.600 0.012 0.000 1.045 54 K CA 0.884 57.180 56.287 0.014 0.000 0.962 54 K CB 0.156 32.667 32.500 0.019 0.000 0.759 54 K HN 0.068 nan 8.250 nan 0.000 0.469 55 K N 0.440 120.847 120.400 0.013 0.000 2.372 55 K HA 0.028 3.846 4.320 -0.836 0.000 0.200 55 K C -0.550 176.054 176.600 0.006 0.000 1.022 55 K CA -0.006 56.288 56.287 0.011 0.000 1.125 55 K CB 0.641 33.151 32.500 0.016 0.000 0.855 55 K HN -0.037 nan 8.250 nan 0.000 0.524 56 D N 0.865 121.266 120.400 0.002 0.000 2.983 56 D HA -0.196 3.942 4.640 -0.836 0.000 0.225 56 D C -0.820 175.475 176.300 -0.008 0.000 1.174 56 D CA 1.133 55.130 54.000 -0.005 0.000 0.831 56 D CB -0.686 40.111 40.800 -0.004 0.000 1.104 56 D HN 0.164 nan 8.370 nan 0.000 0.421 57 L N -0.076 121.144 121.223 -0.005 0.000 2.611 57 L HA 0.605 4.443 4.340 -0.836 0.000 0.260 57 L C -2.205 174.665 176.870 0.001 0.000 0.924 57 L CA -0.775 54.061 54.840 -0.007 0.000 0.901 57 L CB 1.893 43.950 42.059 -0.002 0.000 1.369 57 L HN -0.061 nan 8.230 nan 0.000 0.415 58 L N 4.310 125.528 121.223 -0.008 0.000 2.752 58 L HA 0.503 4.341 4.340 -0.836 0.000 0.257 58 L C -0.362 176.507 176.870 -0.002 0.000 0.968 58 L CA 0.318 55.163 54.840 0.009 0.000 0.953 58 L CB 1.697 43.753 42.059 -0.005 0.000 1.286 58 L HN 0.841 nan 8.230 nan 0.000 0.443 59 T N 1.671 116.241 114.554 0.027 0.000 2.868 59 T HA 0.429 4.277 4.350 -0.836 0.000 0.292 59 T C -1.927 172.818 174.700 0.075 0.000 1.028 59 T CA -1.195 60.919 62.100 0.023 0.000 1.059 59 T CB 0.996 69.874 68.868 0.015 0.000 0.991 59 T HN 0.430 nan 8.240 nan 0.000 0.531 60 P HA -0.041 nan 4.420 nan 0.000 0.216 60 P C 1.671 179.084 177.300 0.190 0.000 1.150 60 P CA 0.269 63.455 63.100 0.143 0.000 0.837 60 P CB -0.051 31.694 31.700 0.074 0.000 0.786 61 L N -0.637 120.638 121.223 0.088 0.000 1.994 61 L HA -0.143 3.695 4.340 -0.836 0.000 0.208 61 L C 1.962 178.924 176.870 0.154 0.000 1.071 61 L CA 2.294 57.168 54.840 0.056 0.000 0.745 61 L CB -1.697 40.319 42.059 -0.071 0.000 0.892 61 L HN -0.070 nan 8.230 nan 0.000 0.431 62 T N -0.444 114.199 114.554 0.148 0.000 2.788 62 T HA -0.187 3.661 4.350 -0.836 0.000 0.268 62 T C 1.627 176.484 174.700 0.262 0.000 1.044 62 T CA 1.630 63.836 62.100 0.176 0.000 1.139 62 T CB -0.542 68.409 68.868 0.138 0.000 0.867 62 T HN 0.364 nan 8.240 nan 0.000 0.454 63 F N 1.917 121.938 119.950 0.118 0.000 2.134 63 F HA -0.082 3.951 4.527 -0.823 0.000 0.299 63 F C 2.689 178.641 175.800 0.254 0.000 1.097 63 F CA 1.207 59.304 58.000 0.161 0.000 1.264 63 F CB -0.829 38.248 39.000 0.128 0.000 1.001 63 F HN 0.105 nan 8.300 nan 0.000 0.479 64 S N 0.135 115.977 115.700 0.237 0.000 2.368 64 S HA -0.166 3.802 4.470 -0.836 0.000 0.225 64 S C 2.197 176.924 174.600 0.212 0.000 1.030 64 S CA 1.570 59.891 58.200 0.201 0.000 0.999 64 S CB -0.528 62.882 63.200 0.349 0.000 0.844 64 S HN 0.440 nan 8.310 nan 0.000 0.459 65 L N 0.705 122.070 121.223 0.236 0.000 2.141 65 L HA -0.006 3.832 4.340 -0.836 0.000 0.209 65 L C 2.360 179.322 176.870 0.152 0.000 1.094 65 L CA 0.929 55.885 54.840 0.194 0.000 0.763 65 L CB -0.466 41.719 42.059 0.210 0.000 0.908 65 L HN 0.358 nan 8.230 nan 0.000 0.437 66 I N -0.757 119.896 120.570 0.138 0.000 2.179 66 I HA -0.333 3.335 4.170 -0.836 0.000 0.242 66 I C 2.394 178.530 176.117 0.031 0.000 1.088 66 I CA 1.508 62.877 61.300 0.115 0.000 1.357 66 I CB -0.329 37.697 38.000 0.043 0.000 1.051 66 I HN 0.264 nan 8.210 nan 0.000 0.409 67 H N 0.045 119.098 119.070 -0.029 0.000 2.423 67 H HA -0.016 4.034 4.556 -0.842 0.000 0.297 67 H C 2.259 177.688 175.328 0.169 0.000 1.075 67 H CA 1.293 57.334 56.048 -0.012 0.000 1.342 67 H CB -0.063 29.609 29.762 -0.150 0.000 1.395 67 H HN 0.329 nan 8.280 nan 0.000 0.530 68 A N -0.136 122.827 122.820 0.239 0.000 1.930 68 A HA -0.169 3.650 4.320 -0.836 0.000 0.217 68 A C 2.316 180.010 177.584 0.184 0.000 1.175 68 A CA 1.909 53.992 52.037 0.077 0.000 0.627 68 A CB -0.786 18.070 19.000 -0.239 0.000 0.815 68 A HN 0.389 nan 8.150 nan 0.000 0.443 69 T N -0.144 114.520 114.554 0.184 0.000 2.708 69 T HA -0.159 3.689 4.350 -0.836 0.000 0.266 69 T C 1.718 176.602 174.700 0.307 0.000 1.037 69 T CA 1.761 63.976 62.100 0.191 0.000 1.146 69 T CB -0.423 68.565 68.868 0.200 0.000 0.865 69 T HN 0.685 nan 8.240 nan 0.000 0.435 70 D N 0.266 120.934 120.400 0.447 0.000 2.097 70 D HA -0.116 4.022 4.640 -0.836 0.000 0.195 70 D C 1.796 178.317 176.300 0.368 0.000 0.989 70 D CA 0.914 55.201 54.000 0.478 0.000 0.827 70 D CB -0.349 40.560 40.800 0.181 0.000 0.966 70 D HN 0.358 nan 8.370 nan 0.000 0.456 71 F N 0.900 121.005 119.950 0.258 0.000 2.134 71 F HA -0.187 3.784 4.527 -0.927 0.000 0.299 71 F C 2.535 178.538 175.800 0.338 0.000 1.097 71 F CA 2.040 60.216 58.000 0.294 0.000 1.264 71 F CB -0.566 38.640 39.000 0.343 0.000 1.001 71 F HN 0.080 nan 8.300 nan 0.000 0.479 72 S N -0.712 115.185 115.700 0.328 0.000 2.382 72 S HA -0.274 3.694 4.470 -0.836 0.000 0.228 72 S C 1.857 176.477 174.600 0.035 0.000 1.027 72 S CA 1.587 59.852 58.200 0.108 0.000 0.991 72 S CB -0.913 62.184 63.200 -0.171 0.000 0.823 72 S HN 0.604 nan 8.310 nan 0.000 0.469 73 D N 1.268 121.713 120.400 0.075 0.000 2.084 73 D HA -0.061 4.077 4.640 -0.836 0.000 0.196 73 D C 2.327 178.677 176.300 0.083 0.000 0.985 73 D CA 1.215 55.253 54.000 0.063 0.000 0.826 73 D CB -0.144 40.731 40.800 0.126 0.000 0.978 73 D HN 0.432 nan 8.370 nan 0.000 0.456 74 R N -1.309 119.279 120.500 0.146 0.000 2.115 74 R HA -0.109 3.729 4.340 -0.836 0.000 0.230 74 R C 2.114 178.492 176.300 0.129 0.000 1.111 74 R CA 0.987 57.230 56.100 0.239 0.000 0.976 74 R CB -0.394 30.038 30.300 0.219 0.000 0.870 74 R HN 0.348 nan 8.270 nan 0.000 0.445 75 Y N 1.829 122.011 120.300 -0.196 0.000 2.133 75 Y HA -0.128 4.094 4.550 -0.546 0.000 0.287 75 Y C 1.885 177.761 175.900 -0.040 0.000 1.134 75 Y CA 1.489 59.474 58.100 -0.191 0.000 1.133 75 Y CB 0.123 38.371 38.460 -0.353 0.000 0.987 75 Y HN -0.025 nan 8.280 nan 0.000 0.502 76 E N -0.280 119.908 120.200 -0.021 0.000 2.274 76 E HA -0.106 3.742 4.350 -0.836 0.000 0.194 76 E C 1.941 178.426 176.600 -0.192 0.000 0.996 76 E CA 0.698 57.028 56.400 -0.118 0.000 0.840 76 E CB 0.017 29.688 29.700 -0.047 0.000 0.772 76 E HN 0.555 nan 8.360 nan 0.000 0.491 77 R N -0.956 119.414 120.500 -0.216 0.000 2.265 77 R HA 0.091 3.929 4.340 -0.836 0.000 0.194 77 R C 0.849 176.785 176.300 -0.608 0.000 0.931 77 R CA 0.482 56.335 56.100 -0.412 0.000 1.032 77 R CB 0.413 30.418 30.300 -0.492 0.000 0.980 77 R HN 0.189 nan 8.270 nan 0.000 0.497 78 Y N -0.408 119.800 120.300 -0.153 0.000 3.011 78 Y HA 0.226 4.269 4.550 -0.844 0.000 0.231 78 Y C 2.026 177.793 175.900 -0.222 0.000 0.983 78 Y CA -0.413 57.560 58.100 -0.212 0.000 1.429 78 Y CB -0.260 38.158 38.460 -0.070 0.000 1.491 78 Y HN -0.248 nan 8.280 nan 0.000 0.444 79 I N 0.004 120.623 120.570 0.082 0.000 2.069 79 I HA -0.323 3.346 4.170 -0.836 0.000 0.237 79 I C 2.242 178.266 176.117 -0.155 0.000 1.053 79 I CA 1.627 62.947 61.300 0.033 0.000 1.311 79 I CB -0.492 37.571 38.000 0.104 0.000 1.030 79 I HN 0.199 nan 8.210 nan 0.000 0.398 80 L N 1.124 122.089 121.223 -0.431 0.000 2.012 80 L HA -0.019 3.819 4.340 -0.836 0.000 0.210 80 L C -1.248 175.505 176.870 -0.195 0.000 1.073 80 L CA 1.872 56.477 54.840 -0.392 0.000 0.748 80 L CB -1.590 40.131 42.059 -0.563 0.000 0.891 80 L HN 0.060 nan 8.230 nan 0.000 0.431 84 K N 0.514 120.936 120.400 0.036 0.000 2.432 84 K HA 0.121 3.940 4.320 -0.836 0.000 0.196 84 K C 1.299 177.936 176.600 0.062 0.000 1.038 84 K CA 0.963 57.271 56.287 0.034 0.000 0.986 84 K CB 0.143 32.642 32.500 -0.000 0.000 0.782 84 K HN 0.088 nan 8.250 nan 0.000 0.485 85 S N -0.000 115.769 115.700 0.116 0.000 2.634 85 S HA 0.113 4.081 4.470 -0.836 0.000 0.221 85 S C 1.013 175.752 174.600 0.232 0.000 0.952 85 S CA 0.440 58.760 58.200 0.200 0.000 0.930 85 S CB 0.667 64.042 63.200 0.291 0.000 0.780 85 S HN 0.579 nan 8.310 nan 0.000 0.498 86 G N 1.112 110.001 108.800 0.149 0.000 2.148 86 G HA2 -0.279 3.179 3.960 -0.836 0.000 0.254 86 G HA3 -0.279 3.179 3.960 -0.836 0.000 0.254 86 G C 0.041 174.951 174.900 0.016 0.000 0.981 86 G CA -0.260 44.872 45.100 0.054 0.000 0.670 86 G HN 0.484 nan 8.290 nan 0.000 0.528 87 F N 0.087 120.029 119.950 -0.013 0.000 2.410 87 F HA 0.576 4.601 4.527 -0.837 0.000 0.334 87 F C 1.349 177.161 175.800 0.020 0.000 1.134 87 F CA -0.460 57.539 58.000 -0.000 0.000 1.227 87 F CB 0.704 39.718 39.000 0.024 0.000 1.194 87 F HN -0.047 nan 8.300 nan 0.000 0.571 88 I N 3.181 123.865 120.570 0.189 0.000 2.325 88 I HA 0.226 3.894 4.170 -0.836 0.000 0.291 88 I C -0.845 175.408 176.117 0.226 0.000 1.019 88 I CA -0.526 60.861 61.300 0.146 0.000 1.302 88 I CB 1.010 39.057 38.000 0.078 0.000 1.401 88 I HN 0.118 nan 8.210 nan 0.000 0.485 89 V N 8.018 128.051 119.914 0.197 0.000 2.435 89 V HA 0.453 4.072 4.120 -0.836 0.000 0.290 89 V C 0.061 176.240 176.094 0.142 0.000 1.030 89 V CA -0.491 61.935 62.300 0.210 0.000 0.881 89 V CB 1.840 33.798 31.823 0.225 0.000 0.983 89 V HN 0.464 nan 8.190 nan 0.000 0.445 90 I N 3.463 124.103 120.570 0.117 0.000 2.433 90 I HA 0.528 4.196 4.170 -0.836 0.000 0.292 90 I C -0.051 176.124 176.117 0.097 0.000 1.001 90 I CA -0.109 61.278 61.300 0.144 0.000 1.119 90 I CB 2.009 40.113 38.000 0.174 0.000 1.289 90 I HN 0.593 nan 8.210 nan 0.000 0.438 91 S N 3.621 119.416 115.700 0.158 0.000 2.594 91 S HA 0.241 4.209 4.470 -0.836 0.000 0.296 91 S C 0.173 174.908 174.600 0.224 0.000 1.124 91 S CA -0.764 57.535 58.200 0.166 0.000 1.011 91 S CB 0.993 64.331 63.200 0.230 0.000 1.016 91 S HN 0.744 nan 8.310 nan 0.000 0.485 92 D N 3.522 124.018 120.400 0.161 0.000 2.339 92 D HA 0.037 4.175 4.640 -0.836 0.000 0.217 92 D C 0.242 176.641 176.300 0.165 0.000 1.050 92 D CA -0.128 53.965 54.000 0.156 0.000 0.856 92 D CB -0.049 40.774 40.800 0.038 0.000 0.922 92 D HN 0.658 nan 8.370 nan 0.000 0.518 93 R N -1.619 118.999 120.500 0.197 0.000 2.542 93 R HA 0.488 4.326 4.340 -0.836 0.000 0.284 93 R C -1.892 174.573 176.300 0.276 0.000 1.167 93 R CA -0.914 55.298 56.100 0.188 0.000 1.000 93 R CB 0.011 30.404 30.300 0.155 0.000 1.229 93 R HN 0.002 nan 8.270 nan 0.000 0.416 94 Y N 2.452 122.742 120.300 -0.016 0.000 3.013 94 Y HA 0.382 4.498 4.550 -0.722 0.000 0.310 94 Y C 1.777 177.357 175.900 -0.533 0.000 1.450 94 Y CA -1.147 56.877 58.100 -0.127 0.000 1.091 94 Y CB 1.375 39.756 38.460 -0.133 0.000 1.373 94 Y HN 0.586 nan 8.280 nan 0.000 0.590 95 I N -0.851 118.884 120.570 -1.392 0.000 2.335 95 I HA -0.292 3.376 4.170 -0.836 0.000 0.251 95 I C 0.997 176.266 176.117 -1.413 0.000 1.129 95 I CA 1.629 61.920 61.300 -1.681 0.000 1.402 95 I CB -0.622 36.347 38.000 -1.718 0.000 1.069 95 I HN 0.569 nan 8.210 nan 0.000 0.424 96 Y N 2.314 122.146 120.300 -0.779 0.000 2.352 96 Y HA -0.113 3.985 4.550 -0.754 0.000 0.292 96 Y C 2.913 178.688 175.900 -0.208 0.000 1.136 96 Y CA 1.499 59.255 58.100 -0.574 0.000 1.227 96 Y CB -1.583 36.825 38.460 -0.086 0.000 0.991 96 Y HN 0.189 nan 8.280 nan 0.000 0.545 97 T N -0.048 114.476 114.554 -0.050 0.000 2.746 97 T HA -0.211 3.637 4.350 -0.836 0.000 0.267 97 T C 2.268 176.876 174.700 -0.154 0.000 1.039 97 T CA 1.423 63.526 62.100 0.004 0.000 1.142 97 T CB -0.565 68.300 68.868 -0.004 0.000 0.866 97 T HN 0.460 nan 8.240 nan 0.000 0.444 98 A N 0.345 122.965 122.820 -0.334 0.000 1.898 98 A HA -0.024 3.794 4.320 -0.836 0.000 0.216 98 A C 2.033 179.569 177.584 -0.080 0.000 1.181 98 A CA 1.071 52.922 52.037 -0.309 0.000 0.620 98 A CB -1.054 17.542 19.000 -0.675 0.000 0.819 98 A HN 0.664 nan 8.150 nan 0.000 0.442 99 Y N -0.284 119.846 120.300 -0.282 0.000 2.114 99 Y HA -0.290 3.732 4.550 -0.881 0.000 0.282 99 Y C 3.001 178.820 175.900 -0.134 0.000 1.165 99 Y CA 0.609 58.617 58.100 -0.154 0.000 1.148 99 Y CB -0.216 38.204 38.460 -0.067 0.000 0.972 99 Y HN 0.420 nan 8.280 nan 0.000 0.504 100 A N 0.269 123.073 122.820 -0.026 0.000 1.872 100 A HA -0.175 3.643 4.320 -0.836 0.000 0.214 100 A C 2.154 179.666 177.584 -0.121 0.000 1.187 100 A CA 1.391 53.313 52.037 -0.192 0.000 0.614 100 A CB -0.719 17.953 19.000 -0.548 0.000 0.826 100 A HN 0.380 nan 8.150 nan 0.000 0.442 101 R N -0.337 120.114 120.500 -0.081 0.000 2.091 101 R HA -0.188 3.650 4.340 -0.836 0.000 0.238 101 R C 1.232 177.592 176.300 0.099 0.000 1.136 101 R CA 2.085 58.204 56.100 0.031 0.000 0.959 101 R CB -0.268 30.011 30.300 -0.035 0.000 0.856 101 R HN 0.479 nan 8.270 nan 0.000 0.437 102 D N -0.611 119.828 120.400 0.066 0.000 2.162 102 D HA -0.087 4.051 4.640 -0.836 0.000 0.205 102 D C 1.999 178.353 176.300 0.091 0.000 0.964 102 D CA 1.580 55.653 54.000 0.121 0.000 0.847 102 D CB -0.205 40.685 40.800 0.150 0.000 0.988 102 D HN 0.315 nan 8.370 nan 0.000 0.480 103 S N 0.885 116.612 115.700 0.046 0.000 2.402 103 S HA -0.129 3.839 4.470 -0.836 0.000 0.229 103 S C 2.212 176.817 174.600 0.007 0.000 1.021 103 S CA 1.259 59.470 58.200 0.018 0.000 0.974 103 S CB -0.803 62.389 63.200 -0.014 0.000 0.800 103 S HN 0.205 nan 8.310 nan 0.000 0.484 104 V N -0.641 119.275 119.914 0.003 0.000 3.141 104 V HA 0.207 3.825 4.120 -0.836 0.000 0.265 104 V C 1.936 178.045 176.094 0.024 0.000 1.126 104 V CA 1.015 63.316 62.300 0.003 0.000 1.141 104 V CB -1.013 30.800 31.823 -0.017 0.000 0.743 104 V HN 0.403 nan 8.190 nan 0.000 0.492 105 R N 0.625 121.154 120.500 0.048 0.000 2.359 105 R HA 0.410 4.248 4.340 -0.836 0.000 0.231 105 R C 1.613 177.922 176.300 0.015 0.000 0.913 105 R CA 0.564 56.684 56.100 0.033 0.000 1.075 105 R CB 0.501 30.853 30.300 0.088 0.000 1.087 105 R HN 0.703 nan 8.270 nan 0.000 0.515 106 G N 0.525 109.331 108.800 0.010 0.000 2.176 106 G HA2 -0.245 3.214 3.960 -0.836 0.000 0.232 106 G HA3 -0.245 3.214 3.960 -0.836 0.000 0.232 106 G C 0.184 175.082 174.900 -0.003 0.000 0.986 106 G CA -0.145 44.952 45.100 -0.004 0.000 0.643 106 G HN 0.124 nan 8.290 nan 0.000 0.522 107 V N 1.859 121.790 119.914 0.028 0.000 2.555 107 V HA 0.362 3.980 4.120 -0.836 0.000 0.286 107 V C 0.767 176.894 176.094 0.055 0.000 1.044 107 V CA -0.425 61.898 62.300 0.038 0.000 1.026 107 V CB 1.567 33.466 31.823 0.126 0.000 0.981 107 V HN 0.373 nan 8.190 nan 0.000 0.480 108 D N 3.563 123.988 120.400 0.041 0.000 2.451 108 D HA -0.051 4.087 4.640 -0.836 0.000 0.254 108 D C 1.000 177.359 176.300 0.099 0.000 1.204 108 D CA 0.381 54.416 54.000 0.058 0.000 0.896 108 D CB 0.663 41.498 40.800 0.059 0.000 1.136 108 D HN 0.566 nan 8.370 nan 0.000 0.499 109 I N 3.334 123.910 120.570 0.010 0.000 2.454 109 I HA -0.257 3.411 4.170 -0.836 0.000 0.254 109 I C 1.113 177.145 176.117 -0.140 0.000 1.156 109 I CA 1.015 62.264 61.300 -0.086 0.000 1.433 109 I CB 0.261 38.182 38.000 -0.132 0.000 1.082 109 I HN 0.356 nan 8.210 nan 0.000 0.432 110 D N -0.212 120.158 120.400 -0.050 0.000 2.178 110 D HA -0.230 3.908 4.640 -0.836 0.000 0.202 110 D C 1.562 177.868 176.300 0.009 0.000 0.974 110 D CA 1.041 55.011 54.000 -0.050 0.000 0.841 110 D CB -0.284 40.512 40.800 -0.007 0.000 0.953 110 D HN 0.568 nan 8.370 nan 0.000 0.478 111 W N 1.486 122.734 121.300 -0.086 0.000 2.418 111 W HA -0.133 4.055 4.660 -0.786 0.000 0.292 111 W C 1.936 178.427 176.519 -0.047 0.000 1.213 111 W CA 0.798 58.113 57.345 -0.050 0.000 1.283 111 W CB -0.218 29.225 29.460 -0.028 0.000 1.119 111 W HN -0.271 nan 8.180 nan 0.000 0.542 112 V N 1.457 121.387 119.914 0.026 0.000 2.407 112 V HA -0.302 3.316 4.120 -0.836 0.000 0.248 112 V C 2.254 178.222 176.094 -0.210 0.000 1.055 112 V CA 2.226 64.462 62.300 -0.107 0.000 1.049 112 V CB -0.855 30.974 31.823 0.009 0.000 0.662 112 V HN 0.144 nan 8.190 nan 0.000 0.455 113 K N -0.201 119.985 120.400 -0.357 0.000 2.057 113 K HA -0.138 3.680 4.320 -0.836 0.000 0.207 113 K C 2.300 178.795 176.600 -0.175 0.000 1.049 113 K CA 1.002 57.092 56.287 -0.327 0.000 0.931 113 K CB -0.173 32.123 32.500 -0.341 0.000 0.714 113 K HN 0.282 nan 8.250 nan 0.000 0.440 114 K N 0.949 121.218 120.400 -0.219 0.000 2.097 114 K HA -0.112 3.706 4.320 -0.836 0.000 0.205 114 K C 2.137 178.566 176.600 -0.284 0.000 1.050 114 K CA 0.731 56.890 56.287 -0.212 0.000 0.938 114 K CB -0.407 31.971 32.500 -0.204 0.000 0.718 114 K HN 0.079 nan 8.250 nan 0.000 0.442 115 L N 0.219 121.154 121.223 -0.480 0.000 2.042 115 L HA -0.182 3.657 4.340 -0.836 0.000 0.210 115 L C 1.605 178.253 176.870 -0.371 0.000 1.076 115 L CA 1.795 56.315 54.840 -0.533 0.000 0.749 115 L CB -0.483 41.080 42.059 -0.826 0.000 0.893 115 L HN 0.117 nan 8.230 nan 0.000 0.432 116 Y N -0.816 119.249 120.300 -0.392 0.000 2.461 116 Y HA 0.094 4.022 4.550 -1.038 0.000 0.277 116 Y C 2.377 177.822 175.900 -0.759 0.000 1.182 116 Y CA 0.475 58.145 58.100 -0.717 0.000 1.276 116 Y CB -0.510 37.564 38.460 -0.645 0.000 1.087 116 Y HN 0.350 nan 8.280 nan 0.000 0.519 117 S N -0.380 115.149 115.700 -0.286 0.000 2.584 117 S HA -0.206 3.762 4.470 -0.836 0.000 0.240 117 S C 1.503 176.029 174.600 -0.125 0.000 0.975 117 S CA 0.719 58.819 58.200 -0.167 0.000 0.949 117 S CB -1.398 61.762 63.200 -0.066 0.000 0.761 117 S HN 0.578 nan 8.310 nan 0.000 0.536 118 F N 1.107 121.020 119.950 -0.060 0.000 2.710 118 F HA 0.630 5.060 4.527 -0.162 0.000 0.298 118 F C 0.840 176.604 175.800 -0.060 0.000 1.137 118 F CA -0.651 57.331 58.000 -0.030 0.000 1.444 118 F CB -0.550 38.433 39.000 -0.028 0.000 1.111 118 F HN 0.286 nan 8.300 nan 0.000 0.580 119 A N 2.336 124.803 122.820 -0.587 0.000 2.306 119 A HA 0.630 4.448 4.320 -0.836 0.000 0.314 119 A C 0.172 177.714 177.584 -0.069 0.000 1.164 119 A CA -0.959 50.744 52.037 -0.556 0.000 0.822 119 A CB 0.189 18.675 19.000 -0.857 0.000 1.130 119 A HN 0.446 nan 8.150 nan 0.000 0.496 120 I N -0.721 119.987 120.570 0.230 0.000 2.823 120 I HA 0.386 4.054 4.170 -0.836 0.000 0.290 120 I C -0.052 176.217 176.117 0.253 0.000 1.091 120 I CA -0.799 60.642 61.300 0.235 0.000 1.365 120 I CB 0.546 38.709 38.000 0.272 0.000 1.427 120 I HN 0.295 nan 8.210 nan 0.000 0.583 121 K N 3.881 124.388 120.400 0.179 0.000 2.185 121 K HA 0.435 4.254 4.320 -0.836 0.000 0.271 121 K C -2.284 174.387 176.600 0.119 0.000 1.013 121 K CA -1.650 54.749 56.287 0.187 0.000 0.943 121 K CB 0.309 32.914 32.500 0.175 0.000 0.998 121 K HN 0.441 nan 8.250 nan 0.000 0.468 122 P HA 0.056 nan 4.420 nan 0.000 0.269 122 P C 0.259 177.553 177.300 -0.010 0.000 1.215 122 P CA -0.097 62.961 63.100 -0.069 0.000 0.780 122 P CB 0.590 32.201 31.700 -0.148 0.000 0.898 123 D N 0.623 121.005 120.400 -0.029 0.000 2.194 123 D HA 0.033 4.171 4.640 -0.836 0.000 0.204 123 D C 0.616 176.889 176.300 -0.045 0.000 0.964 123 D CA 1.438 55.432 54.000 -0.010 0.000 0.846 123 D CB 0.327 41.130 40.800 0.004 0.000 0.962 123 D HN 0.312 nan 8.370 nan 0.000 0.490 124 I N -0.001 120.495 120.570 -0.124 0.000 2.644 124 I HA 0.118 3.786 4.170 -0.836 0.000 0.291 124 I C -0.930 174.925 176.117 -0.438 0.000 1.180 124 I CA -0.315 60.818 61.300 -0.278 0.000 1.040 124 I CB 2.723 40.525 38.000 -0.330 0.000 1.255 124 I HN -0.391 nan 8.210 nan 0.000 0.422 125 T N 5.756 120.006 114.554 -0.506 0.000 2.847 125 T HA 0.524 4.372 4.350 -0.836 0.000 0.291 125 T C -0.654 173.611 174.700 -0.724 0.000 0.998 125 T CA -0.336 61.436 62.100 -0.547 0.000 0.967 125 T CB 0.475 69.106 68.868 -0.395 0.000 0.954 125 T HN 0.131 nan 8.240 nan 0.000 0.441 126 F N 3.015 122.619 119.950 -0.578 0.000 2.411 126 F HA 0.399 4.427 4.527 -0.833 0.000 0.350 126 F C -0.040 175.514 175.800 -0.409 0.000 1.114 126 F CA -0.980 56.706 58.000 -0.524 0.000 1.135 126 F CB 0.839 39.414 39.000 -0.709 0.000 1.120 126 F HN 0.482 nan 8.300 nan 0.000 0.495 127 Y N 5.868 125.999 120.300 -0.283 0.000 2.491 127 Y HA 0.413 4.466 4.550 -0.829 0.000 0.334 127 Y C -0.701 175.109 175.900 -0.151 0.000 0.969 127 Y CA -2.259 55.639 58.100 -0.338 0.000 1.241 127 Y CB 0.153 38.426 38.460 -0.311 0.000 1.105 127 Y HN 0.310 nan 8.280 nan 0.000 0.503 128 I N 7.239 127.788 120.570 -0.036 0.000 2.293 128 I HA 0.202 3.870 4.170 -0.836 0.000 0.299 128 I C 0.540 176.490 176.117 -0.279 0.000 1.153 128 I CA 0.073 61.296 61.300 -0.129 0.000 1.302 128 I CB -0.297 37.700 38.000 -0.005 0.000 1.460 128 I HN 0.527 nan 8.210 nan 0.000 0.552 129 R N 4.965 125.140 120.500 -0.542 0.000 2.308 129 R HA 0.640 4.478 4.340 -0.836 0.000 0.305 129 R C -1.184 174.983 176.300 -0.221 0.000 1.053 129 R CA -0.232 55.530 56.100 -0.564 0.000 0.957 129 R CB 1.361 31.167 30.300 -0.823 0.000 1.022 129 R HN 0.435 nan 8.270 nan 0.000 0.461 130 V N 3.595 123.450 119.914 -0.097 0.000 3.077 130 V HA 0.290 3.908 4.120 -0.836 0.000 0.299 130 V C -0.919 175.187 176.094 0.020 0.000 1.276 130 V CA -0.571 61.711 62.300 -0.030 0.000 0.993 130 V CB 2.553 34.374 31.823 -0.004 0.000 1.076 130 V HN 1.037 nan 8.190 nan 0.000 0.434 131 S N 5.385 121.100 115.700 0.024 0.000 2.562 131 S HA 0.358 4.326 4.470 -0.836 0.000 0.281 131 S C -1.919 172.731 174.600 0.083 0.000 1.333 131 S CA -0.286 57.940 58.200 0.043 0.000 1.052 131 S CB 1.127 64.347 63.200 0.033 0.000 0.884 131 S HN 0.677 nan 8.310 nan 0.000 0.506 132 P HA -0.099 nan 4.420 nan 0.000 0.218 132 P C 0.868 178.317 177.300 0.249 0.000 1.148 132 P CA 1.127 64.329 63.100 0.170 0.000 0.822 132 P CB 0.022 31.755 31.700 0.055 0.000 0.784 133 D N -0.596 119.886 120.400 0.137 0.000 2.097 133 D HA -0.129 4.009 4.640 -0.836 0.000 0.195 133 D C 1.992 178.341 176.300 0.082 0.000 0.989 133 D CA 1.167 55.228 54.000 0.102 0.000 0.827 133 D CB -0.395 40.439 40.800 0.057 0.000 0.966 133 D HN 0.232 nan 8.370 nan 0.000 0.456 134 I N 1.313 121.927 120.570 0.072 0.000 2.286 134 I HA -0.180 3.489 4.170 -0.836 0.000 0.245 134 I C 2.645 178.798 176.117 0.060 0.000 1.104 134 I CA 0.589 61.918 61.300 0.048 0.000 1.397 134 I CB -0.196 37.822 38.000 0.031 0.000 1.072 134 I HN -0.104 nan 8.210 nan 0.000 0.417 135 A N 0.891 123.784 122.820 0.121 0.000 1.908 135 A HA -0.232 3.586 4.320 -0.836 0.000 0.218 135 A C 2.248 179.864 177.584 0.053 0.000 1.181 135 A CA 1.603 53.732 52.037 0.154 0.000 0.627 135 A CB -0.765 18.428 19.000 0.323 0.000 0.818 135 A HN 0.381 nan 8.150 nan 0.000 0.445 136 L N -0.263 120.986 121.223 0.045 0.000 2.027 136 L HA -0.108 3.730 4.340 -0.836 0.000 0.206 136 L C 2.267 179.057 176.870 -0.133 0.000 1.074 136 L CA 2.500 57.203 54.840 -0.229 0.000 0.745 136 L CB -0.667 41.322 42.059 -0.118 0.000 0.898 136 L HN 0.445 nan 8.230 nan 0.000 0.433 137 E N 0.190 120.363 120.200 -0.045 0.000 2.130 137 E HA -0.259 3.589 4.350 -0.836 0.000 0.196 137 E C 2.318 178.892 176.600 -0.045 0.000 0.998 137 E CA 1.412 57.790 56.400 -0.036 0.000 0.806 137 E CB -0.018 29.675 29.700 -0.011 0.000 0.738 137 E HN 0.534 nan 8.360 nan 0.000 0.459 138 R N -0.146 120.330 120.500 -0.039 0.000 2.062 138 R HA -0.002 3.837 4.340 -0.836 0.000 0.231 138 R C 2.752 179.017 176.300 -0.058 0.000 1.136 138 R CA 1.380 57.458 56.100 -0.037 0.000 0.948 138 R CB -0.411 29.878 30.300 -0.019 0.000 0.845 138 R HN 0.208 nan 8.270 nan 0.000 0.430 139 I N 1.871 122.386 120.570 -0.092 0.000 2.185 139 I HA -0.339 3.329 4.170 -0.836 0.000 0.246 139 I C 1.937 177.991 176.117 -0.104 0.000 1.088 139 I CA 1.666 62.895 61.300 -0.119 0.000 1.347 139 I CB -0.308 37.552 38.000 -0.233 0.000 1.041 139 I HN 0.276 nan 8.210 nan 0.000 0.415 140 K N 0.645 120.980 120.400 -0.107 0.000 2.410 140 K HA 0.055 3.873 4.320 -0.836 0.000 0.200 140 K C 1.571 178.139 176.600 -0.054 0.000 1.023 140 K CA 0.146 56.386 56.287 -0.080 0.000 1.149 140 K CB 0.289 32.738 32.500 -0.084 0.000 0.859 140 K HN 0.153 nan 8.250 nan 0.000 0.514 141 K N 1.303 121.674 120.400 -0.048 0.000 2.276 141 K HA 0.034 3.852 4.320 -0.836 0.000 0.198 141 K C 0.178 176.758 176.600 -0.032 0.000 1.052 141 K CA 0.274 56.540 56.287 -0.035 0.000 0.984 141 K CB 0.551 33.032 32.500 -0.031 0.000 0.836 141 K HN 0.292 nan 8.250 nan 0.000 0.490 142 S N 0.488 116.166 115.700 -0.036 0.000 2.585 142 S HA 0.280 4.248 4.470 -0.836 0.000 0.277 142 S C -0.182 174.397 174.600 -0.035 0.000 1.241 142 S CA -0.798 57.383 58.200 -0.032 0.000 1.041 142 S CB 1.544 64.725 63.200 -0.031 0.000 0.987 142 S HN -0.029 nan 8.310 nan 0.000 0.512 143 K N 1.293 121.676 120.400 -0.028 0.000 3.277 143 K HA 0.228 4.046 4.320 -0.836 0.000 0.280 143 K C 0.282 176.865 176.600 -0.028 0.000 1.182 143 K CA 0.085 56.355 56.287 -0.028 0.000 1.219 143 K CB -0.384 32.103 32.500 -0.021 0.000 1.373 143 K HN 0.500 nan 8.250 nan 0.000 0.392 144 R N 0.690 121.168 120.500 -0.036 0.000 2.486 144 R HA 0.277 4.116 4.340 -0.836 0.000 0.286 144 R C -0.578 175.696 176.300 -0.043 0.000 0.999 144 R CA -0.649 55.430 56.100 -0.034 0.000 0.993 144 R CB 0.806 31.086 30.300 -0.033 0.000 1.084 144 R HN 0.023 nan 8.270 nan 0.000 0.487 145 K N 3.903 124.285 120.400 -0.030 0.000 2.156 145 K HA 0.262 4.080 4.320 -0.836 0.000 0.271 145 K C -0.315 176.271 176.600 -0.024 0.000 0.995 145 K CA -0.739 55.532 56.287 -0.028 0.000 0.890 145 K CB 0.836 33.328 32.500 -0.013 0.000 1.073 145 K HN 0.446 nan 8.250 nan 0.000 0.454 146 I N 5.350 125.900 120.570 -0.033 0.000 2.533 146 I HA -0.002 3.666 4.170 -0.836 0.000 0.284 146 I C 0.584 176.728 176.117 0.045 0.000 1.109 146 I CA 0.089 61.385 61.300 -0.006 0.000 1.412 146 I CB 0.397 38.384 38.000 -0.022 0.000 1.396 146 I HN 0.616 nan 8.210 nan 0.000 0.543 147 K N 7.298 127.744 120.400 0.077 0.000 2.098 147 K HA 0.453 4.271 4.320 -0.836 0.000 0.257 147 K C -2.231 174.424 176.600 0.090 0.000 0.999 147 K CA -1.477 54.855 56.287 0.076 0.000 0.924 147 K CB 0.424 32.972 32.500 0.079 0.000 1.028 147 K HN 0.085 nan 8.250 nan 0.000 0.466 148 P HA -0.342 nan 4.420 nan 0.000 0.217 148 P C 1.298 178.606 177.300 0.013 0.000 1.158 148 P CA 1.943 65.066 63.100 0.038 0.000 0.887 148 P CB -0.001 31.716 31.700 0.029 0.000 0.792 149 Q N 0.008 119.836 119.800 0.047 0.000 2.084 149 Q HA -0.208 3.630 4.340 -0.836 0.000 0.202 149 Q C 1.830 177.842 176.000 0.020 0.000 0.978 149 Q CA 1.573 57.393 55.803 0.028 0.000 0.844 149 Q CB -1.091 27.725 28.738 0.130 0.000 0.898 149 Q HN 0.299 nan 8.270 nan 0.000 0.426 150 E N 0.686 120.977 120.200 0.151 0.000 2.268 150 E HA -0.083 3.765 4.350 -0.836 0.000 0.195 150 E C 1.479 178.265 176.600 0.310 0.000 0.995 150 E CA 0.826 57.405 56.400 0.299 0.000 0.836 150 E CB 0.015 29.969 29.700 0.424 0.000 0.763 150 E HN 0.564 nan 8.360 nan 0.000 0.491 151 A N 0.331 123.249 122.820 0.164 0.000 2.308 151 A HA 0.342 4.160 4.320 -0.836 0.000 0.217 151 A C 1.485 179.075 177.584 0.009 0.000 1.216 151 A CA 0.447 52.584 52.037 0.167 0.000 0.864 151 A CB -0.055 19.044 19.000 0.164 0.000 0.902 151 A HN 0.233 nan 8.150 nan 0.000 0.499 152 G N -0.600 107.942 108.800 -0.430 0.000 2.323 152 G HA2 -0.101 3.357 3.960 -0.836 0.000 0.292 152 G HA3 -0.101 3.357 3.960 -0.836 0.000 0.292 152 G C 1.054 175.831 174.900 -0.205 0.000 1.040 152 G CA 0.736 45.430 45.100 -0.677 0.000 0.942 152 G HN 1.385 nan 8.290 nan 0.000 0.506 153 A N 0.564 123.302 122.820 -0.136 0.000 1.986 153 A HA -0.126 3.692 4.320 -0.836 0.000 0.220 153 A C 2.292 179.815 177.584 -0.101 0.000 1.171 153 A CA 2.256 54.260 52.037 -0.055 0.000 0.640 153 A CB -0.264 18.712 19.000 -0.041 0.000 0.811 153 A HN 0.882 nan 8.150 nan 0.000 0.451 154 D N -0.086 120.201 120.400 -0.188 0.000 2.224 154 D HA -0.104 4.034 4.640 -0.836 0.000 0.205 154 D C 1.752 177.916 176.300 -0.228 0.000 0.965 154 D CA 1.215 55.092 54.000 -0.205 0.000 0.852 154 D CB -0.392 40.239 40.800 -0.282 0.000 0.947 154 D HN 0.567 nan 8.370 nan 0.000 0.494 155 I N -1.118 119.262 120.570 -0.317 0.000 2.494 155 I HA -0.031 3.637 4.170 -0.836 0.000 0.250 155 I C 0.455 176.205 176.117 -0.611 0.000 1.112 155 I CA 0.404 61.393 61.300 -0.519 0.000 1.438 155 I CB 0.079 37.626 38.000 -0.755 0.000 1.111 155 I HN -0.214 nan 8.210 nan 0.000 0.431 156 F N 2.945 122.876 119.950 -0.032 0.000 2.449 156 F HA 0.362 4.387 4.527 -0.836 0.000 0.329 156 F C -2.298 173.492 175.800 -0.018 0.000 1.245 156 F CA -3.052 54.943 58.000 -0.009 0.000 1.193 156 F CB -0.194 38.815 39.000 0.015 0.000 1.425 156 F HN -0.143 nan 8.300 nan 0.000 0.544 157 P HA 0.296 nan 4.420 nan 0.000 0.275 157 P C 0.840 178.180 177.300 0.067 0.000 1.227 157 P CA 0.588 63.718 63.100 0.050 0.000 0.781 157 P CB 1.870 33.574 31.700 0.006 0.000 0.906 158 G N 1.758 110.588 108.800 0.051 0.000 2.284 158 G HA2 -0.208 3.250 3.960 -0.836 0.000 0.230 158 G HA3 -0.208 3.250 3.960 -0.836 0.000 0.230 158 G C 0.069 174.997 174.900 0.047 0.000 1.021 158 G CA -0.205 44.921 45.100 0.044 0.000 0.619 158 G HN 0.480 nan 8.290 nan 0.000 0.510 159 L N 2.282 123.545 121.223 0.067 0.000 2.436 159 L HA 0.496 4.334 4.340 -0.836 0.000 0.265 159 L C 1.588 178.487 176.870 0.048 0.000 1.168 159 L CA 0.061 54.932 54.840 0.052 0.000 0.815 159 L CB 1.099 43.191 42.059 0.054 0.000 1.109 159 L HN 0.522 nan 8.230 nan 0.000 0.462 160 S N 1.195 116.916 115.700 0.035 0.000 2.579 160 S HA 0.146 4.114 4.470 -0.836 0.000 0.275 160 S C -1.894 172.738 174.600 0.053 0.000 1.345 160 S CA -1.085 57.135 58.200 0.034 0.000 1.031 160 S CB 0.939 64.152 63.200 0.022 0.000 0.892 160 S HN 0.413 nan 8.310 nan 0.000 0.529 161 P HA -0.133 nan 4.420 nan 0.000 0.216 161 P C 1.075 178.444 177.300 0.115 0.000 1.153 161 P CA 1.372 64.521 63.100 0.083 0.000 0.858 161 P CB 0.019 31.752 31.700 0.056 0.000 0.789 162 E N -0.572 119.666 120.200 0.064 0.000 2.051 162 E HA -0.179 3.669 4.350 -0.836 0.000 0.192 162 E C 2.021 178.690 176.600 0.115 0.000 0.991 162 E CA 1.113 57.547 56.400 0.058 0.000 0.799 162 E CB -0.792 28.910 29.700 0.004 0.000 0.748 162 E HN 0.299 nan 8.360 nan 0.000 0.449 163 E N -0.144 120.097 120.200 0.069 0.000 2.106 163 E HA -0.057 3.791 4.350 -0.836 0.000 0.192 163 E C 2.216 178.829 176.600 0.021 0.000 0.984 163 E CA 1.138 57.559 56.400 0.036 0.000 0.806 163 E CB -0.537 29.162 29.700 -0.002 0.000 0.750 163 E HN 0.372 nan 8.360 nan 0.000 0.458 164 G N 0.535 109.373 108.800 0.063 0.000 2.408 164 G HA2 -0.257 3.201 3.960 -0.836 0.000 0.217 164 G HA3 -0.257 3.201 3.960 -0.836 0.000 0.217 164 G C 1.510 176.512 174.900 0.170 0.000 1.150 164 G CA 0.449 45.593 45.100 0.073 0.000 0.776 164 G HN 0.253 nan 8.290 nan 0.000 0.542 165 F N 1.306 121.307 119.950 0.084 0.000 2.069 165 F HA -0.084 3.941 4.527 -0.835 0.000 0.298 165 F C 2.488 178.352 175.800 0.107 0.000 1.113 165 F CA 1.440 59.519 58.000 0.132 0.000 1.214 165 F CB -0.203 38.851 39.000 0.091 0.000 0.978 165 F HN 0.049 nan 8.300 nan 0.000 0.474 166 L N 0.053 121.430 121.223 0.257 0.000 2.042 166 L HA -0.274 3.564 4.340 -0.836 0.000 0.210 166 L C 2.441 179.289 176.870 -0.038 0.000 1.076 166 L CA 1.866 56.772 54.840 0.111 0.000 0.749 166 L CB -0.732 41.389 42.059 0.103 0.000 0.893 166 L HN 0.133 nan 8.230 nan 0.000 0.432 167 K N -1.201 119.140 120.400 -0.097 0.000 2.031 167 K HA -0.194 3.625 4.320 -0.836 0.000 0.205 167 K C 2.141 178.745 176.600 0.007 0.000 1.049 167 K CA 1.375 57.549 56.287 -0.189 0.000 0.939 167 K CB -0.368 31.739 32.500 -0.655 0.000 0.717 167 K HN 0.090 nan 8.250 nan 0.000 0.438 168 Y N 2.328 122.638 120.300 0.016 0.000 2.114 168 Y HA -0.243 3.804 4.550 -0.839 0.000 0.284 168 Y C 2.187 178.060 175.900 -0.045 0.000 1.143 168 Y CA 1.577 59.764 58.100 0.144 0.000 1.135 168 Y CB -0.099 38.453 38.460 0.152 0.000 0.980 168 Y HN 0.047 nan 8.280 nan 0.000 0.499 169 Q N -0.242 119.369 119.800 -0.314 0.000 2.224 169 Q HA -0.075 3.763 4.340 -0.836 0.000 0.203 169 Q C 2.475 178.321 176.000 -0.256 0.000 0.970 169 Q CA 1.153 56.697 55.803 -0.430 0.000 0.865 169 Q CB -0.953 27.408 28.738 -0.629 0.000 0.922 169 Q HN 0.661 nan 8.270 nan 0.000 0.445 170 G N 0.878 109.578 108.800 -0.167 0.000 2.402 170 G HA2 -0.171 3.287 3.960 -0.836 0.000 0.216 170 G HA3 -0.171 3.287 3.960 -0.836 0.000 0.216 170 G C 1.554 176.401 174.900 -0.089 0.000 1.162 170 G CA 0.307 45.356 45.100 -0.084 0.000 0.777 170 G HN 0.264 nan 8.290 nan 0.000 0.539 171 L N 0.432 121.588 121.223 -0.111 0.000 2.093 171 L HA -0.036 3.802 4.340 -0.836 0.000 0.208 171 L C 2.782 179.528 176.870 -0.207 0.000 1.085 171 L CA 0.336 55.112 54.840 -0.108 0.000 0.755 171 L CB -0.355 41.678 42.059 -0.044 0.000 0.904 171 L HN 0.115 nan 8.230 nan 0.000 0.435 172 I N -0.125 120.232 120.570 -0.356 0.000 2.226 172 I HA -0.239 3.429 4.170 -0.836 0.000 0.245 172 I C 2.541 178.475 176.117 -0.306 0.000 1.100 172 I CA 1.647 62.686 61.300 -0.435 0.000 1.374 172 I CB -1.367 36.319 38.000 -0.524 0.000 1.057 172 I HN 0.259 nan 8.210 nan 0.000 0.413 173 T N 0.773 115.271 114.554 -0.094 0.000 2.759 173 T HA -0.184 3.664 4.350 -0.836 0.000 0.269 173 T C 1.731 176.480 174.700 0.082 0.000 1.042 173 T CA 1.304 63.475 62.100 0.119 0.000 1.140 173 T CB -0.211 68.734 68.868 0.129 0.000 0.864 173 T HN 0.439 nan 8.240 nan 0.000 0.455 174 E N 0.443 120.638 120.200 -0.008 0.000 2.110 174 E HA -0.096 3.753 4.350 -0.836 0.000 0.193 174 E C 2.317 178.897 176.600 -0.032 0.000 0.988 174 E CA 0.970 57.366 56.400 -0.006 0.000 0.804 174 E CB -0.224 29.461 29.700 -0.024 0.000 0.745 174 E HN 0.312 nan 8.360 nan 0.000 0.458 175 V N 0.606 120.456 119.914 -0.108 0.000 2.323 175 V HA -0.238 3.380 4.120 -0.836 0.000 0.244 175 V C 1.938 177.980 176.094 -0.088 0.000 1.041 175 V CA 1.563 63.785 62.300 -0.130 0.000 1.025 175 V CB -0.638 31.057 31.823 -0.213 0.000 0.656 175 V HN 0.204 nan 8.190 nan 0.000 0.451 176 Y N 0.962 121.199 120.300 -0.105 0.000 2.165 176 Y HA -0.216 3.826 4.550 -0.846 0.000 0.286 176 Y C 2.488 178.242 175.900 -0.244 0.000 1.155 176 Y CA 1.319 59.269 58.100 -0.250 0.000 1.164 176 Y CB -0.911 37.213 38.460 -0.559 0.000 0.978 176 Y HN 0.316 nan 8.280 nan 0.000 0.513 177 D N 0.016 120.489 120.400 0.121 0.000 2.149 177 D HA -0.170 3.968 4.640 -0.836 0.000 0.198 177 D C 1.948 178.248 176.300 -0.000 0.000 0.990 177 D CA 1.666 55.752 54.000 0.143 0.000 0.839 177 D CB -0.315 40.575 40.800 0.149 0.000 0.948 177 D HN 0.523 nan 8.370 nan 0.000 0.460 178 K N 0.332 120.706 120.400 -0.043 0.000 2.486 178 K HA 0.037 3.855 4.320 -0.836 0.000 0.194 178 K C 1.632 178.133 176.600 -0.166 0.000 1.033 178 K CA 0.426 56.664 56.287 -0.082 0.000 1.004 178 K CB 0.021 32.486 32.500 -0.058 0.000 0.798 178 K HN 0.182 nan 8.250 nan 0.000 0.495 179 L N 0.799 121.853 121.223 -0.282 0.000 2.554 179 L HA 0.032 3.870 4.340 -0.836 0.000 0.225 179 L C 2.033 178.362 176.870 -0.900 0.000 1.104 179 L CA -0.230 54.292 54.840 -0.530 0.000 0.866 179 L CB 0.106 41.805 42.059 -0.601 0.000 1.047 179 L HN -0.091 nan 8.230 nan 0.000 0.468 180 V N 0.785 120.291 119.914 -0.680 0.000 2.231 180 V HA -0.404 3.214 4.120 -0.836 0.000 0.250 180 V C 2.616 178.501 176.094 -0.348 0.000 1.058 180 V CA 2.305 64.297 62.300 -0.513 0.000 1.022 180 V CB -0.475 31.309 31.823 -0.066 0.000 0.640 180 V HN 0.460 nan 8.190 nan 0.000 0.445 181 K N -0.429 119.838 120.400 -0.221 0.000 2.001 181 K HA -0.231 3.587 4.320 -0.836 0.000 0.208 181 K C 1.995 178.504 176.600 -0.153 0.000 1.048 181 K CA 2.004 58.208 56.287 -0.139 0.000 0.932 181 K CB -0.309 32.138 32.500 -0.088 0.000 0.715 181 K HN 0.472 nan 8.250 nan 0.000 0.437 182 D N 0.408 120.699 120.400 -0.182 0.000 2.144 182 D HA -0.123 4.015 4.640 -0.836 0.000 0.199 182 D C 1.127 177.338 176.300 -0.148 0.000 0.984 182 D CA 1.041 54.959 54.000 -0.137 0.000 0.834 182 D CB 0.248 40.978 40.800 -0.117 0.000 0.955 182 D HN 0.187 nan 8.370 nan 0.000 0.465 183 E N 0.188 120.205 120.200 -0.306 0.000 2.463 183 E HA 0.063 3.911 4.350 -0.836 0.000 0.193 183 E C -0.015 176.515 176.600 -0.116 0.000 1.041 183 E CA -0.056 56.188 56.400 -0.261 0.000 0.879 183 E CB 0.009 29.333 29.700 -0.626 0.000 0.997 183 E HN 0.284 nan 8.360 nan 0.000 0.478 184 N N 0.838 119.467 118.700 -0.117 0.000 2.740 184 N HA -0.206 4.032 4.740 -0.836 0.000 0.248 184 N C -0.528 175.039 175.510 0.095 0.000 1.062 184 N CA 0.615 53.658 53.050 -0.011 0.000 0.704 184 N CB -1.962 36.533 38.487 0.013 0.000 0.968 184 N HN 0.293 nan 8.380 nan 0.000 0.547 185 F N 0.582 120.433 119.950 -0.165 0.000 2.563 185 F HA 0.089 4.104 4.527 -0.852 0.000 0.363 185 F C 1.555 177.279 175.800 -0.127 0.000 1.123 185 F CA -0.498 57.395 58.000 -0.178 0.000 1.307 185 F CB 0.508 39.418 39.000 -0.150 0.000 1.115 185 F HN -0.058 nan 8.300 nan 0.000 0.592 186 I N 4.841 125.390 120.570 -0.035 0.000 2.287 186 I HA 0.116 3.784 4.170 -0.836 0.000 0.290 186 I C -0.116 175.999 176.117 -0.004 0.000 1.069 186 I CA -0.396 60.842 61.300 -0.104 0.000 1.237 186 I CB 0.527 38.317 38.000 -0.350 0.000 1.418 186 I HN 0.138 nan 8.210 nan 0.000 0.481 187 V N 8.099 128.030 119.914 0.029 0.000 2.508 187 V HA 0.273 3.891 4.120 -0.836 0.000 0.281 187 V C 0.525 176.568 176.094 -0.085 0.000 1.041 187 V CA -0.153 62.139 62.300 -0.013 0.000 1.016 187 V CB 1.081 32.906 31.823 0.003 0.000 0.984 187 V HN 0.412 nan 8.190 nan 0.000 0.478 188 I N 3.470 123.955 120.570 -0.141 0.000 2.474 188 I HA 0.325 3.993 4.170 -0.836 0.000 0.294 188 I C -0.179 175.840 176.117 -0.164 0.000 1.005 188 I CA -0.687 60.533 61.300 -0.134 0.000 1.113 188 I CB 1.988 39.913 38.000 -0.125 0.000 1.289 188 I HN 0.512 nan 8.210 nan 0.000 0.436 189 D N 4.756 125.082 120.400 -0.123 0.000 2.359 189 D HA 0.095 4.233 4.640 -0.836 0.000 0.250 189 D C 1.233 177.472 176.300 -0.100 0.000 1.264 189 D CA -0.023 53.911 54.000 -0.111 0.000 0.911 189 D CB 1.250 42.003 40.800 -0.079 0.000 1.056 189 D HN 0.705 nan 8.370 nan 0.000 0.499 190 G N 2.566 111.300 108.800 -0.109 0.000 2.625 190 G HA2 -0.209 3.249 3.960 -0.836 0.000 0.214 190 G HA3 -0.209 3.249 3.960 -0.836 0.000 0.214 190 G C 1.368 176.236 174.900 -0.053 0.000 1.132 190 G CA 1.048 46.101 45.100 -0.079 0.000 0.782 190 G HN 0.586 nan 8.290 nan 0.000 0.538 191 T N -1.711 112.813 114.554 -0.051 0.000 3.088 191 T HA 0.196 4.044 4.350 -0.836 0.000 0.259 191 T C 1.149 175.826 174.700 -0.038 0.000 1.122 191 T CA 0.080 62.158 62.100 -0.036 0.000 1.095 191 T CB 0.119 68.968 68.868 -0.031 0.000 0.930 191 T HN 0.200 nan 8.240 nan 0.000 0.508 192 K N 2.497 122.868 120.400 -0.048 0.000 2.180 192 K HA 0.303 4.121 4.320 -0.836 0.000 0.251 192 K C 0.799 177.370 176.600 -0.048 0.000 1.014 192 K CA -0.102 56.156 56.287 -0.049 0.000 0.913 192 K CB 0.400 32.865 32.500 -0.058 0.000 1.008 192 K HN 0.419 nan 8.250 nan 0.000 0.490 193 T N -1.347 113.179 114.554 -0.047 0.000 2.860 193 T HA 0.089 3.937 4.350 -0.836 0.000 0.299 193 T C -1.931 172.735 174.700 -0.057 0.000 1.045 193 T CA -1.538 60.535 62.100 -0.046 0.000 1.071 193 T CB 0.833 69.676 68.868 -0.042 0.000 0.985 193 T HN 0.240 nan 8.240 nan 0.000 0.537 194 P HA -0.077 nan 4.420 nan 0.000 0.216 194 P C 1.546 178.798 177.300 -0.080 0.000 1.150 194 P CA 1.127 64.186 63.100 -0.068 0.000 0.837 194 P CB 0.079 31.743 31.700 -0.060 0.000 0.786 195 K N 0.273 120.631 120.400 -0.070 0.000 2.025 195 K HA -0.177 3.641 4.320 -0.836 0.000 0.207 195 K C 1.922 178.470 176.600 -0.088 0.000 1.049 195 K CA 1.510 57.750 56.287 -0.077 0.000 0.933 195 K CB -0.245 32.219 32.500 -0.061 0.000 0.714 195 K HN 0.078 nan 8.250 nan 0.000 0.438 196 E N 0.613 120.768 120.200 -0.076 0.000 2.058 196 E HA -0.204 3.645 4.350 -0.836 0.000 0.194 196 E C 2.117 178.659 176.600 -0.098 0.000 0.997 196 E CA 1.589 57.943 56.400 -0.077 0.000 0.801 196 E CB -0.172 29.491 29.700 -0.062 0.000 0.746 196 E HN 0.361 nan 8.360 nan 0.000 0.450 197 I N 0.870 121.378 120.570 -0.103 0.000 2.142 197 I HA -0.306 3.363 4.170 -0.836 0.000 0.240 197 I C 2.740 178.758 176.117 -0.165 0.000 1.078 197 I CA 1.228 62.451 61.300 -0.128 0.000 1.343 197 I CB -0.231 37.700 38.000 -0.115 0.000 1.046 197 I HN 0.095 nan 8.210 nan 0.000 0.405 198 Q N 1.360 121.065 119.800 -0.158 0.000 2.124 198 Q HA -0.158 3.680 4.340 -0.836 0.000 0.202 198 Q C 2.008 177.864 176.000 -0.239 0.000 0.977 198 Q CA 1.786 57.473 55.803 -0.193 0.000 0.850 198 Q CB -0.299 28.337 28.738 -0.171 0.000 0.901 198 Q HN 0.519 nan 8.270 nan 0.000 0.429 199 I N 0.016 120.465 120.570 -0.202 0.000 2.286 199 I HA -0.302 3.366 4.170 -0.836 0.000 0.248 199 I C 2.347 178.354 176.117 -0.184 0.000 1.115 199 I CA 1.307 62.480 61.300 -0.213 0.000 1.392 199 I CB -0.301 37.612 38.000 -0.144 0.000 1.065 199 I HN 0.354 nan 8.210 nan 0.000 0.418 200 Q N 0.463 120.177 119.800 -0.144 0.000 2.119 200 Q HA -0.151 3.687 4.340 -0.836 0.000 0.201 200 Q C 2.390 178.332 176.000 -0.098 0.000 0.972 200 Q CA 1.367 57.112 55.803 -0.096 0.000 0.847 200 Q CB 0.009 28.692 28.738 -0.092 0.000 0.903 200 Q HN 0.551 nan 8.270 nan 0.000 0.433 201 I N 0.372 120.814 120.570 -0.215 0.000 2.226 201 I HA -0.283 3.385 4.170 -0.836 0.000 0.245 201 I C 2.380 178.431 176.117 -0.111 0.000 1.100 201 I CA 1.161 62.288 61.300 -0.289 0.000 1.374 201 I CB -0.207 37.503 38.000 -0.483 0.000 1.057 201 I HN 0.155 nan 8.210 nan 0.000 0.413 202 R N 0.814 121.139 120.500 -0.291 0.000 2.081 202 R HA -0.158 3.680 4.340 -0.836 0.000 0.235 202 R C 2.300 178.444 176.300 -0.259 0.000 1.131 202 R CA 1.263 57.015 56.100 -0.580 0.000 0.960 202 R CB -0.218 29.322 30.300 -1.267 0.000 0.856 202 R HN 0.356 nan 8.270 nan 0.000 0.436 203 K N -0.195 120.130 120.400 -0.124 0.000 2.057 203 K HA -0.156 3.662 4.320 -0.836 0.000 0.207 203 K C 1.889 178.566 176.600 0.128 0.000 1.049 203 K CA 1.376 57.675 56.287 0.019 0.000 0.931 203 K CB -0.224 32.287 32.500 0.018 0.000 0.714 203 K HN 0.084 nan 8.250 nan 0.000 0.440 204 F N 1.421 121.393 119.950 0.037 0.000 2.084 204 F HA -0.219 3.805 4.527 -0.839 0.000 0.296 204 F C 1.993 177.888 175.800 0.159 0.000 1.111 204 F CA 1.155 59.220 58.000 0.108 0.000 1.224 204 F CB -0.204 38.894 39.000 0.163 0.000 0.991 204 F HN -0.286 nan 8.300 nan 0.000 0.471 205 V N 0.445 120.601 119.914 0.402 0.000 2.343 205 V HA -0.243 3.375 4.120 -0.836 0.000 0.247 205 V C 2.735 178.969 176.094 0.234 0.000 1.051 205 V CA 1.930 64.433 62.300 0.338 0.000 1.036 205 V CB -1.664 30.433 31.823 0.457 0.000 0.654 205 V HN 0.569 nan 8.190 nan 0.000 0.451 206 G N -0.587 108.400 108.800 0.311 0.000 2.418 206 G HA2 -0.253 3.206 3.960 -0.836 0.000 0.217 206 G HA3 -0.253 3.206 3.960 -0.836 0.000 0.217 206 G C 1.440 176.418 174.900 0.130 0.000 1.158 206 G CA 0.836 46.123 45.100 0.311 0.000 0.771 206 G HN 0.561 nan 8.290 nan 0.000 0.545 207 E N -0.394 119.832 120.200 0.044 0.000 2.267 207 E HA -0.035 3.813 4.350 -0.836 0.000 0.197 207 E C 2.216 178.770 176.600 -0.077 0.000 0.998 207 E CA 0.277 56.655 56.400 -0.035 0.000 0.830 207 E CB -0.046 29.593 29.700 -0.101 0.000 0.751 207 E HN 0.375 nan 8.360 nan 0.000 0.491 208 L N 0.781 121.945 121.223 -0.099 0.000 2.253 208 L HA 0.076 3.914 4.340 -0.836 0.000 0.205 208 L C 1.970 178.838 176.870 -0.003 0.000 1.078 208 L CA 1.137 55.922 54.840 -0.092 0.000 0.805 208 L CB -0.020 41.947 42.059 -0.154 0.000 0.963 208 L HN 0.153 nan 8.230 nan 0.000 0.459 209 I N -4.413 116.186 120.570 0.048 0.000 3.939 209 I HA 0.117 3.785 4.170 -0.836 0.000 0.313 209 I C 1.402 177.586 176.117 0.113 0.000 1.274 209 I CA 0.117 61.463 61.300 0.076 0.000 1.301 209 I CB -0.228 37.817 38.000 0.075 0.000 1.105 209 I HN -0.082 nan 8.210 nan 0.000 0.427 210 D N 2.173 122.637 120.400 0.107 0.000 2.218 210 D HA -0.108 4.031 4.640 -0.836 0.000 0.204 210 D C 1.378 177.717 176.300 0.065 0.000 0.976 210 D CA 1.050 55.115 54.000 0.110 0.000 0.853 210 D CB -0.220 40.639 40.800 0.097 0.000 0.939 210 D HN 0.448 nan 8.370 nan 0.000 0.481 211 N N -0.519 118.208 118.700 0.045 0.000 2.270 211 N HA 0.085 4.324 4.740 -0.836 0.000 0.198 211 N C 0.604 176.128 175.510 0.024 0.000 1.117 211 N CA 0.098 53.158 53.050 0.017 0.000 0.845 211 N CB 0.968 39.459 38.487 0.005 0.000 0.980 211 N HN -0.052 nan 8.380 nan 0.000 0.486 212 S N -0.368 115.369 115.700 0.062 0.000 2.520 212 S HA 0.177 4.145 4.470 -0.836 0.000 0.219 212 S C 0.142 174.822 174.600 0.132 0.000 1.028 212 S CA -0.398 57.845 58.200 0.072 0.000 0.921 212 S CB 0.722 63.962 63.200 0.067 0.000 0.844 212 S HN 0.286 nan 8.310 nan 0.000 0.495 213 F N 0.000 119.933 119.950 -0.028 0.000 2.286 213 F HA 0.000 4.026 4.527 -0.834 0.000 0.279 213 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 213 F CB 0.000 38.968 39.000 -0.052 0.000 1.145 213 F HN 0.000 nan 8.300 nan 0.000 0.574