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 3g7v_1_A DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDAA LAAAQTNAAA KCNTATCATQ RLANFLVHSS NNFGAILSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.564 176.600 -0.060 0.000 0.988 1 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 1 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 2 I N 1.842 122.368 120.570 -0.072 0.000 2.471 2 I HA 0.059 4.229 4.170 0.000 0.000 0.286 2 I C 0.564 176.649 176.117 -0.054 0.000 1.079 2 I CA -0.112 61.143 61.300 -0.075 0.000 1.398 2 I CB 0.794 38.737 38.000 -0.095 0.000 1.403 2 I HN 0.563 nan 8.210 nan 0.000 0.530 3 E N 6.443 126.615 120.200 -0.046 0.000 2.376 3 E HA 0.008 4.358 4.350 0.000 0.000 0.266 3 E C -0.153 176.429 176.600 -0.029 0.000 1.009 3 E CA -0.258 56.123 56.400 -0.032 0.000 0.902 3 E CB 0.688 30.373 29.700 -0.025 0.000 0.972 3 E HN 0.515 nan 8.360 nan 0.000 0.439 4 E N 2.496 122.682 120.200 -0.022 0.000 2.354 4 E HA 0.233 4.583 4.350 0.000 0.000 0.269 4 E C 0.251 176.845 176.600 -0.009 0.000 1.036 4 E CA 0.658 57.049 56.400 -0.016 0.000 0.876 4 E CB 0.586 30.278 29.700 -0.013 0.000 1.009 4 E HN 0.802 nan 8.360 nan 0.000 0.416 5 G N 3.362 112.161 108.800 -0.002 0.000 2.137 5 G HA2 -0.285 3.675 3.960 0.000 0.000 0.237 5 G HA3 -0.285 3.675 3.960 0.000 0.000 0.237 5 G C -0.067 174.837 174.900 0.008 0.000 1.002 5 G CA 0.647 45.750 45.100 0.004 0.000 0.702 5 G HN 0.557 nan 8.290 nan 0.000 0.515 6 K N -0.812 119.591 120.400 0.006 0.000 2.575 6 K HA 0.736 5.056 4.320 0.000 0.000 0.279 6 K C -1.246 175.342 176.600 -0.019 0.000 0.969 6 K CA -1.119 55.169 56.287 0.002 0.000 0.868 6 K CB 1.178 33.672 32.500 -0.010 0.000 1.457 6 K HN 0.137 nan 8.250 nan 0.000 0.426 7 L N 3.018 124.212 121.223 -0.048 0.000 2.349 7 L HA 0.499 4.839 4.340 0.000 0.000 0.278 7 L C -0.888 175.909 176.870 -0.121 0.000 0.996 7 L CA -1.223 53.543 54.840 -0.123 0.000 0.825 7 L CB 1.969 43.872 42.059 -0.259 0.000 1.243 7 L HN 0.324 nan 8.230 nan 0.000 0.412 8 V N 4.931 124.781 119.914 -0.106 0.000 2.427 8 V HA 0.491 4.611 4.120 0.000 0.000 0.286 8 V C 0.059 176.104 176.094 -0.082 0.000 1.034 8 V CA -0.298 61.962 62.300 -0.067 0.000 0.893 8 V CB 2.001 33.790 31.823 -0.057 0.000 0.982 8 V HN 0.502 nan 8.190 nan 0.000 0.452 9 I N 3.587 124.174 120.570 0.029 0.000 2.498 9 I HA 0.436 4.606 4.170 0.000 0.000 0.290 9 I C -1.190 175.152 176.117 0.376 0.000 1.032 9 I CA -0.454 60.922 61.300 0.126 0.000 1.073 9 I CB 2.187 40.250 38.000 0.105 0.000 1.251 9 I HN 0.506 nan 8.210 nan 0.000 0.426 10 W N 7.007 128.390 121.300 0.138 0.000 2.520 10 W HA 0.723 5.383 4.660 0.000 0.000 0.323 10 W C -0.345 176.308 176.519 0.225 0.000 1.062 10 W CA -1.015 56.410 57.345 0.133 0.000 1.215 10 W CB 1.332 30.860 29.460 0.114 0.000 1.340 10 W HN 0.227 nan 8.180 nan 0.000 0.516 11 I N 2.662 123.437 120.570 0.341 0.000 2.913 11 I HA 0.291 4.461 4.170 0.000 0.000 0.302 11 I C -0.517 175.697 176.117 0.161 0.000 1.246 11 I CA -0.853 60.585 61.300 0.231 0.000 1.010 11 I CB 1.895 39.880 38.000 -0.025 0.000 1.259 11 I HN 0.244 nan 8.210 nan 0.000 0.434 12 N N 2.854 121.620 118.700 0.110 0.000 2.508 12 N HA 0.259 4.999 4.740 0.000 0.000 0.264 12 N C 0.932 176.425 175.510 -0.029 0.000 1.216 12 N CA 0.941 54.015 53.050 0.040 0.000 0.943 12 N CB 1.575 39.989 38.487 -0.122 0.000 1.113 12 N HN 0.728 nan 8.380 nan 0.000 0.447 13 G N 0.749 109.531 108.800 -0.030 0.000 2.559 13 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 13 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 13 G C 0.617 175.490 174.900 -0.045 0.000 1.126 13 G CA 0.619 45.701 45.100 -0.031 0.000 0.778 13 G HN 0.801 nan 8.290 nan 0.000 0.543 14 D N -0.105 120.163 120.400 -0.220 0.000 2.355 14 D HA 0.037 4.677 4.640 0.000 0.000 0.218 14 D C 0.993 177.171 176.300 -0.203 0.000 1.004 14 D CA 0.377 54.207 54.000 -0.283 0.000 0.880 14 D CB 0.224 40.647 40.800 -0.629 0.000 0.911 14 D HN 0.064 nan 8.370 nan 0.000 0.528 15 K N 0.155 120.446 120.400 -0.181 0.000 2.267 15 K HA 0.522 4.842 4.320 0.000 0.000 0.236 15 K C 0.911 177.424 176.600 -0.146 0.000 1.030 15 K CA -0.771 55.432 56.287 -0.140 0.000 0.930 15 K CB 0.589 32.988 32.500 -0.169 0.000 1.182 15 K HN 0.004 nan 8.250 nan 0.000 0.474 16 G N 1.704 110.422 108.800 -0.136 0.000 3.197 16 G HA2 0.072 4.032 3.960 0.000 0.000 0.257 16 G HA3 0.072 4.032 3.960 0.000 0.000 0.257 16 G C 0.751 175.544 174.900 -0.177 0.000 0.835 16 G CA -0.134 44.853 45.100 -0.188 0.000 2.001 16 G HN 0.584 nan 8.290 nan 0.000 0.625 17 Y N -0.713 119.510 120.300 -0.128 0.000 2.352 17 Y HA -0.057 4.493 4.550 0.000 0.000 0.292 17 Y C 2.096 177.966 175.900 -0.050 0.000 1.136 17 Y CA 0.658 58.695 58.100 -0.106 0.000 1.227 17 Y CB -0.433 37.963 38.460 -0.105 0.000 0.991 17 Y HN 0.233 nan 8.280 nan 0.000 0.545 18 N N 1.094 119.680 118.700 -0.189 0.000 2.142 18 N HA -0.088 4.652 4.740 0.000 0.000 0.186 18 N C 2.140 177.641 175.510 -0.016 0.000 1.023 18 N CA 1.435 54.457 53.050 -0.048 0.000 0.852 18 N CB -0.827 37.581 38.487 -0.132 0.000 0.998 18 N HN 0.611 nan 8.380 nan 0.000 0.424 19 G N 1.354 110.120 108.800 -0.056 0.000 2.418 19 G HA2 -0.189 3.772 3.960 0.000 0.000 0.217 19 G HA3 -0.189 3.772 3.960 0.000 0.000 0.217 19 G C 1.574 176.488 174.900 0.022 0.000 1.158 19 G CA 0.370 45.462 45.100 -0.015 0.000 0.771 19 G HN 0.216 nan 8.290 nan 0.000 0.545 20 L N 1.422 122.656 121.223 0.018 0.000 2.083 20 L HA 0.162 4.502 4.340 0.000 0.000 0.209 20 L C 3.055 180.004 176.870 0.133 0.000 1.083 20 L CA 1.952 56.831 54.840 0.065 0.000 0.752 20 L CB -0.749 41.303 42.059 -0.012 0.000 0.899 20 L HN 0.240 nan 8.230 nan 0.000 0.433 21 A N -0.954 121.932 122.820 0.110 0.000 1.972 21 A HA -0.227 4.093 4.320 0.000 0.000 0.219 21 A C 2.142 179.797 177.584 0.119 0.000 1.169 21 A CA 1.756 53.862 52.037 0.114 0.000 0.635 21 A CB -0.554 18.515 19.000 0.115 0.000 0.810 21 A HN 0.613 nan 8.150 nan 0.000 0.446 22 E N -0.344 119.917 120.200 0.101 0.000 2.077 22 E HA -0.123 4.227 4.350 0.000 0.000 0.193 22 E C 1.942 178.624 176.600 0.136 0.000 0.989 22 E CA 1.294 57.752 56.400 0.098 0.000 0.800 22 E CB -0.270 29.470 29.700 0.066 0.000 0.746 22 E HN 0.440 nan 8.360 nan 0.000 0.452 23 V N 0.876 120.886 119.914 0.160 0.000 2.407 23 V HA -0.193 3.927 4.120 0.000 0.000 0.248 23 V C 2.375 178.689 176.094 0.365 0.000 1.055 23 V CA 1.907 64.334 62.300 0.212 0.000 1.049 23 V CB -1.026 30.883 31.823 0.143 0.000 0.662 23 V HN 0.402 nan 8.190 nan 0.000 0.455 24 G N -0.085 108.941 108.800 0.376 0.000 2.442 24 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 24 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 24 G C 1.663 176.707 174.900 0.240 0.000 1.141 24 G CA 0.599 45.885 45.100 0.310 0.000 0.763 24 G HN 0.378 nan 8.290 nan 0.000 0.554 25 K N 0.555 121.061 120.400 0.178 0.000 2.057 25 K HA -0.045 4.276 4.320 0.000 0.000 0.206 25 K C 2.348 179.031 176.600 0.139 0.000 1.050 25 K CA 1.281 57.647 56.287 0.131 0.000 0.935 25 K CB -0.243 32.317 32.500 0.100 0.000 0.715 25 K HN 0.298 nan 8.250 nan 0.000 0.439 26 K N 0.726 121.234 120.400 0.181 0.000 2.026 26 K HA -0.137 4.184 4.320 0.000 0.000 0.208 26 K C 1.984 178.704 176.600 0.198 0.000 1.048 26 K CA 1.092 57.504 56.287 0.208 0.000 0.929 26 K CB -0.488 32.175 32.500 0.272 0.000 0.713 26 K HN 0.005 nan 8.250 nan 0.000 0.439 27 F N 1.789 121.719 119.950 -0.034 0.000 2.126 27 F HA -0.155 4.372 4.527 0.000 0.000 0.299 27 F C 2.175 177.880 175.800 -0.158 0.000 1.096 27 F CA 2.109 59.894 58.000 -0.357 0.000 1.255 27 F CB -0.312 38.565 39.000 -0.205 0.000 0.997 27 F HN 0.281 nan 8.300 nan 0.000 0.479 28 E N 0.249 120.468 120.200 0.032 0.000 2.077 28 E HA -0.281 4.069 4.350 0.000 0.000 0.193 28 E C 2.342 178.894 176.600 -0.080 0.000 0.989 28 E CA 1.287 57.660 56.400 -0.046 0.000 0.800 28 E CB -0.244 29.480 29.700 0.042 0.000 0.746 28 E HN 0.438 nan 8.360 nan 0.000 0.452 29 K N 0.151 120.537 120.400 -0.022 0.000 2.057 29 K HA -0.183 4.137 4.320 0.000 0.000 0.207 29 K C 1.395 177.971 176.600 -0.039 0.000 1.049 29 K CA 1.916 58.197 56.287 -0.009 0.000 0.931 29 K CB 0.078 32.600 32.500 0.036 0.000 0.714 29 K HN 0.084 nan 8.250 nan 0.000 0.440 30 D N -0.809 119.551 120.400 -0.066 0.000 2.183 30 D HA -0.082 4.558 4.640 0.000 0.000 0.205 30 D C 1.755 177.951 176.300 -0.173 0.000 0.962 30 D CA 1.687 55.646 54.000 -0.068 0.000 0.849 30 D CB 0.129 40.957 40.800 0.046 0.000 0.978 30 D HN 0.454 nan 8.370 nan 0.000 0.488 31 T N -4.288 110.054 114.554 -0.353 0.000 2.990 31 T HA 0.369 4.719 4.350 0.000 0.000 0.250 31 T C 1.695 176.245 174.700 -0.250 0.000 1.041 31 T CA 0.700 62.566 62.100 -0.389 0.000 1.010 31 T CB 0.855 69.246 68.868 -0.796 0.000 1.003 31 T HN 0.157 nan 8.240 nan 0.000 0.499 32 G N 1.737 110.419 108.800 -0.197 0.000 2.179 32 G HA2 -0.177 3.783 3.960 0.000 0.000 0.260 32 G HA3 -0.177 3.783 3.960 0.000 0.000 0.260 32 G C -0.000 174.845 174.900 -0.091 0.000 0.977 32 G CA 0.105 45.139 45.100 -0.110 0.000 0.641 32 G HN 0.574 nan 8.290 nan 0.000 0.533 33 I N 1.407 121.897 120.570 -0.133 0.000 2.304 33 I HA 0.283 4.454 4.170 0.000 0.000 0.291 33 I C 0.803 176.951 176.117 0.052 0.000 1.018 33 I CA -0.851 60.434 61.300 -0.026 0.000 1.260 33 I CB 1.253 39.275 38.000 0.037 0.000 1.390 33 I HN 0.173 nan 8.210 nan 0.000 0.475 34 K N 5.878 126.300 120.400 0.037 0.000 2.350 34 K HA 0.376 4.696 4.320 0.000 0.000 0.279 34 K C -1.087 175.532 176.600 0.033 0.000 1.027 34 K CA -0.257 56.052 56.287 0.038 0.000 0.969 34 K CB 0.917 33.428 32.500 0.018 0.000 0.954 34 K HN 0.396 nan 8.250 nan 0.000 0.474 35 V N 3.778 123.703 119.914 0.018 0.000 2.409 35 V HA 0.226 4.346 4.120 0.000 0.000 0.291 35 V C -0.544 175.529 176.094 -0.035 0.000 1.020 35 V CA -0.784 61.476 62.300 -0.067 0.000 0.848 35 V CB 1.762 33.487 31.823 -0.163 0.000 0.990 35 V HN 0.844 nan 8.190 nan 0.000 0.430 36 T N 4.581 119.114 114.554 -0.034 0.000 2.772 36 T HA 0.512 4.862 4.350 0.000 0.000 0.288 36 T C -0.240 174.478 174.700 0.031 0.000 0.994 36 T CA -0.328 61.778 62.100 0.010 0.000 0.951 36 T CB 1.388 70.269 68.868 0.021 0.000 0.933 36 T HN 0.343 nan 8.240 nan 0.000 0.447 37 V N 4.419 124.365 119.914 0.053 0.000 2.394 37 V HA 0.439 4.559 4.120 0.000 0.000 0.282 37 V C 0.178 176.316 176.094 0.075 0.000 1.031 37 V CA -0.660 61.693 62.300 0.087 0.000 0.881 37 V CB 1.308 33.193 31.823 0.102 0.000 0.982 37 V HN 0.838 nan 8.190 nan 0.000 0.451 38 E N 2.541 122.798 120.200 0.095 0.000 2.312 38 E HA 0.592 4.942 4.350 0.000 0.000 0.267 38 E C -1.199 175.315 176.600 -0.143 0.000 0.894 38 E CA -0.810 55.537 56.400 -0.088 0.000 0.773 38 E CB 2.133 31.785 29.700 -0.079 0.000 1.241 38 E HN 1.001 nan 8.360 nan 0.000 0.432 39 H N -1.120 117.719 119.070 -0.384 0.000 2.379 39 H HA 0.372 4.928 4.556 0.000 0.000 0.229 39 H C -2.762 172.340 175.328 -0.376 0.000 1.423 39 H CA -2.323 53.500 56.048 -0.374 0.000 1.375 39 H CB -0.404 29.060 29.762 -0.496 0.000 1.592 39 H HN 0.144 nan 8.280 nan 0.000 0.507 40 P HA 0.047 nan 4.420 nan 0.000 0.269 40 P C -0.045 177.071 177.300 -0.306 0.000 1.215 40 P CA -0.132 62.653 63.100 -0.525 0.000 0.780 40 P CB 0.920 32.112 31.700 -0.847 0.000 0.898 41 D N 1.718 121.980 120.400 -0.229 0.000 2.372 41 D HA 0.031 4.671 4.640 0.000 0.000 0.243 41 D C 0.400 176.617 176.300 -0.139 0.000 1.121 41 D CA 0.083 54.002 54.000 -0.135 0.000 0.898 41 D CB 0.159 40.897 40.800 -0.103 0.000 1.202 41 D HN 0.325 nan 8.370 nan 0.000 0.428 42 K N 0.681 121.026 120.400 -0.092 0.000 3.156 42 K HA -0.223 4.097 4.320 0.000 0.000 0.266 42 K C 1.129 177.631 176.600 -0.162 0.000 0.966 42 K CA -0.002 56.219 56.287 -0.111 0.000 0.719 42 K CB -1.383 31.069 32.500 -0.081 0.000 1.333 42 K HN 0.358 nan 8.250 nan 0.000 0.468 43 L N -0.297 120.821 121.223 -0.175 0.000 2.201 43 L HA -0.124 4.216 4.340 0.000 0.000 0.212 43 L C 2.308 179.100 176.870 -0.130 0.000 1.105 43 L CA 1.928 56.687 54.840 -0.136 0.000 0.775 43 L CB -0.414 41.620 42.059 -0.041 0.000 0.913 43 L HN 0.335 nan 8.230 nan 0.000 0.440 44 E N 0.901 120.784 120.200 -0.528 0.000 2.268 44 E HA -0.243 4.108 4.350 0.000 0.000 0.195 44 E C 1.592 178.090 176.600 -0.171 0.000 0.995 44 E CA 1.648 57.665 56.400 -0.637 0.000 0.836 44 E CB -0.405 28.316 29.700 -1.632 0.000 0.763 44 E HN 0.816 nan 8.360 nan 0.000 0.491 45 E N 0.617 120.734 120.200 -0.138 0.000 2.140 45 E HA 0.035 4.385 4.350 0.000 0.000 0.191 45 E C 2.043 178.647 176.600 0.005 0.000 0.973 45 E CA 0.304 56.685 56.400 -0.032 0.000 0.829 45 E CB 0.156 29.831 29.700 -0.041 0.000 0.781 45 E HN 0.207 nan 8.360 nan 0.000 0.466 46 K N 0.374 120.782 120.400 0.013 0.000 2.097 46 K HA -0.113 4.207 4.320 0.000 0.000 0.205 46 K C 1.922 178.622 176.600 0.166 0.000 1.050 46 K CA 0.849 57.178 56.287 0.071 0.000 0.938 46 K CB -0.146 32.374 32.500 0.035 0.000 0.718 46 K HN 0.039 nan 8.250 nan 0.000 0.442 47 F N 3.147 123.145 119.950 0.079 0.000 2.069 47 F HA -0.142 4.385 4.527 0.000 0.000 0.298 47 F C -1.113 174.534 175.800 -0.255 0.000 1.113 47 F CA 1.176 59.134 58.000 -0.071 0.000 1.214 47 F CB -0.849 38.002 39.000 -0.248 0.000 0.978 47 F HN -0.016 nan 8.300 nan 0.000 0.474 48 P HA -0.212 nan 4.420 nan 0.000 0.221 48 P C 1.372 178.514 177.300 -0.263 0.000 1.150 48 P CA 1.578 64.479 63.100 -0.332 0.000 0.800 48 P CB -0.332 31.364 31.700 -0.006 0.000 0.787 49 Q N 0.773 120.472 119.800 -0.169 0.000 2.016 49 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 49 Q C 2.128 178.024 176.000 -0.173 0.000 0.978 49 Q CA 2.274 57.999 55.803 -0.129 0.000 0.833 49 Q CB -0.360 28.339 28.738 -0.065 0.000 0.895 49 Q HN 0.158 nan 8.270 nan 0.000 0.427 50 V N -1.941 117.855 119.914 -0.197 0.000 2.488 50 V HA 0.097 4.217 4.120 0.000 0.000 0.246 50 V C 2.199 178.086 176.094 -0.346 0.000 1.046 50 V CA 1.410 63.590 62.300 -0.200 0.000 1.053 50 V CB -1.117 30.658 31.823 -0.080 0.000 0.679 50 V HN 0.357 nan 8.190 nan 0.000 0.458 51 A N 0.811 123.261 122.820 -0.617 0.000 2.019 51 A HA 0.156 4.476 4.320 0.000 0.000 0.219 51 A C 2.402 179.727 177.584 -0.431 0.000 1.164 51 A CA 1.903 53.513 52.037 -0.712 0.000 0.644 51 A CB -0.933 17.192 19.000 -1.458 0.000 0.805 51 A HN 1.012 nan 8.150 nan 0.000 0.449 52 A N -0.297 122.314 122.820 -0.348 0.000 2.121 52 A HA -0.006 4.314 4.320 0.000 0.000 0.218 52 A C 2.091 179.577 177.584 -0.163 0.000 1.154 52 A CA 1.966 53.874 52.037 -0.216 0.000 0.679 52 A CB -0.908 17.992 19.000 -0.168 0.000 0.795 52 A HN 0.763 nan 8.150 nan 0.000 0.458 53 T N -4.986 109.466 114.554 -0.170 0.000 3.105 53 T HA 0.425 4.775 4.350 0.000 0.000 0.253 53 T C 1.200 175.824 174.700 -0.127 0.000 1.047 53 T CA 0.951 62.975 62.100 -0.127 0.000 0.944 53 T CB 0.049 68.853 68.868 -0.107 0.000 1.016 53 T HN 1.608 nan 8.240 nan 0.000 0.544 54 G N 0.692 109.396 108.800 -0.160 0.000 2.136 54 G HA2 -0.197 3.763 3.960 0.000 0.000 0.242 54 G HA3 -0.197 3.763 3.960 0.000 0.000 0.242 54 G C -0.274 174.534 174.900 -0.154 0.000 0.989 54 G CA 0.173 45.186 45.100 -0.145 0.000 0.682 54 G HN 0.649 nan 8.290 nan 0.000 0.522 55 D N -0.639 119.647 120.400 -0.189 0.000 2.650 55 D HA 0.717 5.357 4.640 0.000 0.000 0.255 55 D C 0.911 177.047 176.300 -0.273 0.000 1.135 55 D CA 1.206 55.098 54.000 -0.179 0.000 1.099 55 D CB 1.420 42.142 40.800 -0.129 0.000 1.273 55 D HN 1.384 nan 8.370 nan 0.000 0.628 56 G N 0.084 108.721 108.800 -0.272 0.000 2.526 56 G HA2 -0.058 3.902 3.960 0.000 0.000 0.250 56 G HA3 -0.058 3.902 3.960 0.000 0.000 0.250 56 G C -2.739 171.823 174.900 -0.563 0.000 1.289 56 G CA -0.460 44.337 45.100 -0.504 0.000 0.947 56 G HN 0.481 nan 8.290 nan 0.000 0.517 57 P HA 0.331 nan 4.420 nan 0.000 0.276 57 P C 0.044 177.145 177.300 -0.331 0.000 1.252 57 P CA -0.192 62.496 63.100 -0.688 0.000 0.802 57 P CB 0.933 31.992 31.700 -1.069 0.000 1.035 58 D N 0.285 120.551 120.400 -0.224 0.000 2.144 58 D HA 0.004 4.644 4.640 0.000 0.000 0.200 58 D C 0.631 176.857 176.300 -0.123 0.000 0.978 58 D CA 1.512 55.426 54.000 -0.143 0.000 0.833 58 D CB 0.283 41.010 40.800 -0.122 0.000 0.961 58 D HN 0.359 nan 8.370 nan 0.000 0.470 59 I N 0.869 121.362 120.570 -0.129 0.000 2.533 59 I HA 0.317 4.487 4.170 0.000 0.000 0.290 59 I C -0.704 175.378 176.117 -0.060 0.000 1.056 59 I CA -0.733 60.515 61.300 -0.088 0.000 1.057 59 I CB 3.167 41.159 38.000 -0.013 0.000 1.240 59 I HN -0.205 nan 8.210 nan 0.000 0.423 60 I N 5.561 126.033 120.570 -0.162 0.000 2.406 60 I HA 0.480 4.651 4.170 0.000 0.000 0.290 60 I C -1.453 174.736 176.117 0.120 0.000 0.999 60 I CA -0.399 60.852 61.300 -0.082 0.000 1.124 60 I CB 1.122 38.714 38.000 -0.681 0.000 1.289 60 I HN 0.324 nan 8.210 nan 0.000 0.441 61 F N 8.085 128.197 119.950 0.270 0.000 2.404 61 F HA 0.502 5.029 4.527 0.000 0.000 0.354 61 F C -0.393 175.647 175.800 0.400 0.000 1.122 61 F CA -0.109 58.073 58.000 0.303 0.000 1.080 61 F CB 1.065 40.177 39.000 0.186 0.000 1.131 61 F HN 0.450 nan 8.300 nan 0.000 0.471 62 W N 2.181 123.583 121.300 0.171 0.000 3.005 62 W HA 0.642 5.302 4.660 0.000 0.000 0.343 62 W C -1.207 175.102 176.519 -0.350 0.000 1.243 62 W CA -1.356 55.958 57.345 -0.053 0.000 1.186 62 W CB 1.664 31.166 29.460 0.070 0.000 1.453 62 W HN 0.590 nan 8.180 nan 0.000 0.575 63 A N 2.537 124.891 122.820 -0.778 0.000 2.520 63 A HA -0.036 4.284 4.320 0.000 0.000 0.235 63 A C 1.420 178.731 177.584 -0.455 0.000 1.065 63 A CA 0.977 52.718 52.037 -0.493 0.000 0.764 63 A CB -0.169 18.515 19.000 -0.526 0.000 1.002 63 A HN 0.781 nan 8.150 nan 0.000 0.502 64 H N 1.543 120.376 119.070 -0.395 0.000 2.518 64 H HA -0.159 4.397 4.556 0.000 0.000 0.289 64 H C 1.109 176.313 175.328 -0.206 0.000 1.051 64 H CA 1.466 57.270 56.048 -0.407 0.000 1.280 64 H CB -0.374 29.270 29.762 -0.197 0.000 1.380 64 H HN 0.842 nan 8.280 nan 0.000 0.566 65 D N 1.522 121.416 120.400 -0.843 0.000 2.149 65 D HA -0.203 4.437 4.640 0.000 0.000 0.198 65 D C 1.871 178.043 176.300 -0.214 0.000 0.990 65 D CA 0.702 54.420 54.000 -0.470 0.000 0.839 65 D CB -0.350 40.271 40.800 -0.297 0.000 0.948 65 D HN 0.278 nan 8.370 nan 0.000 0.460 66 R N -0.712 119.676 120.500 -0.187 0.000 2.236 66 R HA 0.037 4.377 4.340 0.000 0.000 0.208 66 R C 1.992 177.938 176.300 -0.589 0.000 1.036 66 R CA 0.066 55.936 56.100 -0.384 0.000 1.001 66 R CB -0.479 29.532 30.300 -0.481 0.000 0.896 66 R HN 0.251 nan 8.270 nan 0.000 0.464 67 F N 0.331 119.985 119.950 -0.494 0.000 2.325 67 F HA 0.048 4.575 4.527 0.000 0.000 0.299 67 F C 2.423 178.034 175.800 -0.314 0.000 1.090 67 F CA 0.694 58.500 58.000 -0.323 0.000 1.392 67 F CB -1.148 37.818 39.000 -0.058 0.000 1.053 67 F HN 0.083 nan 8.300 nan 0.000 0.521 68 G N -0.075 108.609 108.800 -0.193 0.000 2.421 68 G HA2 -0.180 3.780 3.960 0.000 0.000 0.216 68 G HA3 -0.180 3.780 3.960 0.000 0.000 0.216 68 G C 2.101 176.579 174.900 -0.703 0.000 1.171 68 G CA 0.867 45.583 45.100 -0.640 0.000 0.775 68 G HN 0.478 nan 8.290 nan 0.000 0.543 69 G N 0.021 108.606 108.800 -0.358 0.000 2.446 69 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 69 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 69 G C 1.647 176.518 174.900 -0.047 0.000 1.168 69 G CA 1.134 46.118 45.100 -0.193 0.000 0.771 69 G HN 0.384 nan 8.290 nan 0.000 0.551 70 Y N 1.306 121.557 120.300 -0.082 0.000 2.181 70 Y HA 0.051 4.601 4.550 0.000 0.000 0.288 70 Y C 3.121 178.962 175.900 -0.097 0.000 1.146 70 Y CA 0.142 58.218 58.100 -0.040 0.000 1.164 70 Y CB -1.222 37.239 38.460 0.001 0.000 0.982 70 Y HN 0.275 nan 8.280 nan 0.000 0.515 71 A N -0.232 122.569 122.820 -0.031 0.000 1.898 71 A HA -0.243 4.077 4.320 0.000 0.000 0.216 71 A C 2.226 179.789 177.584 -0.035 0.000 1.181 71 A CA 1.781 53.783 52.037 -0.059 0.000 0.620 71 A CB -0.762 18.178 19.000 -0.099 0.000 0.819 71 A HN 0.385 nan 8.150 nan 0.000 0.442 72 Q N 0.511 120.215 119.800 -0.160 0.000 2.096 72 Q HA -0.118 4.222 4.340 0.000 0.000 0.204 72 Q C 1.988 178.011 176.000 0.038 0.000 0.982 72 Q CA 2.323 58.143 55.803 0.028 0.000 0.850 72 Q CB -0.575 28.162 28.738 -0.002 0.000 0.901 72 Q HN 0.517 nan 8.270 nan 0.000 0.422 73 S N -1.000 114.709 115.700 0.015 0.000 2.555 73 S HA 0.172 4.642 4.470 0.000 0.000 0.230 73 S C 1.021 175.621 174.600 0.001 0.000 0.978 73 S CA 0.677 58.885 58.200 0.014 0.000 0.934 73 S CB -0.193 63.018 63.200 0.019 0.000 0.766 73 S HN 0.716 nan 8.310 nan 0.000 0.533 74 G N 1.044 109.851 108.800 0.013 0.000 2.137 74 G HA2 -0.214 3.746 3.960 0.000 0.000 0.237 74 G HA3 -0.214 3.746 3.960 0.000 0.000 0.237 74 G C 0.449 175.338 174.900 -0.019 0.000 1.002 74 G CA 0.241 45.343 45.100 0.003 0.000 0.702 74 G HN 0.511 nan 8.290 nan 0.000 0.515 75 L N -0.943 120.274 121.223 -0.011 0.000 2.567 75 L HA 0.433 4.773 4.340 0.000 0.000 0.225 75 L C 1.077 177.957 176.870 0.016 0.000 1.119 75 L CA 0.329 55.145 54.840 -0.041 0.000 0.871 75 L CB 0.095 42.106 42.059 -0.081 0.000 1.036 75 L HN 0.194 nan 8.230 nan 0.000 0.459 76 L N 0.164 121.394 121.223 0.012 0.000 2.365 76 L HA 0.624 4.964 4.340 0.000 0.000 0.273 76 L C 0.135 177.001 176.870 -0.008 0.000 1.000 76 L CA -0.628 54.201 54.840 -0.018 0.000 0.819 76 L CB 1.945 43.960 42.059 -0.072 0.000 1.284 76 L HN -0.103 nan 8.230 nan 0.000 0.418 77 A N 2.229 125.042 122.820 -0.011 0.000 2.371 77 A HA 0.227 4.547 4.320 0.000 0.000 0.257 77 A C 0.033 177.623 177.584 0.010 0.000 1.089 77 A CA -0.233 51.806 52.037 0.003 0.000 0.794 77 A CB 0.410 19.415 19.000 0.007 0.000 1.029 77 A HN 0.797 nan 8.150 nan 0.000 0.488 78 E N 1.505 121.715 120.200 0.016 0.000 2.360 78 E HA 0.246 4.596 4.350 0.000 0.000 0.269 78 E C -0.740 175.861 176.600 0.002 0.000 1.022 78 E CA -0.433 55.976 56.400 0.015 0.000 0.887 78 E CB 0.359 30.069 29.700 0.016 0.000 0.990 78 E HN 0.441 nan 8.360 nan 0.000 0.426 79 I N 4.293 124.848 120.570 -0.026 0.000 2.331 79 I HA 0.102 4.272 4.170 0.000 0.000 0.292 79 I C 0.345 176.416 176.117 -0.077 0.000 0.998 79 I CA -0.167 61.083 61.300 -0.083 0.000 1.267 79 I CB 0.946 38.810 38.000 -0.228 0.000 1.386 79 I HN 0.595 nan 8.210 nan 0.000 0.476 80 T N 4.298 118.826 114.554 -0.043 0.000 3.410 80 T HA 0.442 4.792 4.350 0.000 0.000 0.328 80 T C -2.370 172.318 174.700 -0.020 0.000 1.567 80 T CA -1.455 60.616 62.100 -0.048 0.000 1.626 80 T CB 0.658 69.513 68.868 -0.022 0.000 0.939 80 T HN 0.300 nan 8.240 nan 0.000 0.656 81 P HA 0.324 nan 4.420 nan 0.000 0.277 81 P C -0.351 176.962 177.300 0.022 0.000 1.240 81 P CA -0.194 62.945 63.100 0.064 0.000 0.798 81 P CB 0.911 32.735 31.700 0.207 0.000 0.979 82 D N 0.994 121.445 120.400 0.085 0.000 2.377 82 D HA 0.062 4.703 4.640 0.000 0.000 0.245 82 D C 0.866 177.201 176.300 0.057 0.000 1.196 82 D CA -0.383 53.649 54.000 0.053 0.000 0.962 82 D CB 0.852 41.690 40.800 0.063 0.000 1.127 82 D HN 0.219 nan 8.370 nan 0.000 0.471 83 K N 0.014 120.425 120.400 0.018 0.000 2.103 83 K HA -0.119 4.201 4.320 0.000 0.000 0.207 83 K C 1.956 178.578 176.600 0.038 0.000 1.048 83 K CA 1.476 57.762 56.287 -0.002 0.000 0.930 83 K CB -0.270 32.224 32.500 -0.010 0.000 0.716 83 K HN 0.537 nan 8.250 nan 0.000 0.444 84 A N 0.850 123.715 122.820 0.075 0.000 1.902 84 A HA -0.183 4.137 4.320 0.000 0.000 0.217 84 A C 1.973 179.634 177.584 0.128 0.000 1.181 84 A CA 1.205 53.294 52.037 0.087 0.000 0.623 84 A CB -0.599 18.456 19.000 0.093 0.000 0.818 84 A HN 0.341 nan 8.150 nan 0.000 0.443 85 F N 0.559 120.554 119.950 0.075 0.000 2.128 85 F HA -0.131 4.396 4.527 0.000 0.000 0.295 85 F C 2.533 178.472 175.800 0.232 0.000 1.100 85 F CA 1.986 60.074 58.000 0.147 0.000 1.260 85 F CB -0.447 38.664 39.000 0.185 0.000 1.009 85 F HN 0.292 nan 8.300 nan 0.000 0.476 86 Q N -0.101 119.784 119.800 0.143 0.000 2.112 86 Q HA -0.246 4.095 4.340 0.000 0.000 0.206 86 Q C 1.678 177.774 176.000 0.160 0.000 0.987 86 Q CA 1.776 57.617 55.803 0.062 0.000 0.858 86 Q CB -0.392 28.143 28.738 -0.339 0.000 0.905 86 Q HN 0.404 nan 8.270 nan 0.000 0.420 87 D N 0.415 120.835 120.400 0.033 0.000 2.263 87 D HA -0.104 4.536 4.640 0.000 0.000 0.208 87 D C 1.313 177.588 176.300 -0.042 0.000 0.971 87 D CA 1.002 55.012 54.000 0.017 0.000 0.867 87 D CB 0.023 40.824 40.800 0.002 0.000 0.929 87 D HN 0.226 nan 8.370 nan 0.000 0.492 88 K N -0.336 119.988 120.400 -0.126 0.000 2.288 88 K HA 0.053 4.373 4.320 0.000 0.000 0.201 88 K C 0.720 177.160 176.600 -0.266 0.000 1.048 88 K CA 0.461 56.616 56.287 -0.220 0.000 0.956 88 K CB 0.383 32.682 32.500 -0.334 0.000 0.746 88 K HN 0.134 nan 8.250 nan 0.000 0.461 89 L N 0.569 121.683 121.223 -0.180 0.000 2.334 89 L HA 0.322 4.662 4.340 0.000 0.000 0.272 89 L C -0.282 176.513 176.870 -0.125 0.000 1.020 89 L CA -1.344 53.350 54.840 -0.243 0.000 0.812 89 L CB 0.583 42.401 42.059 -0.401 0.000 1.264 89 L HN -0.073 nan 8.230 nan 0.000 0.439 90 Y N 1.680 121.970 120.300 -0.017 0.000 2.620 90 Y HA 0.026 4.576 4.550 0.000 0.000 0.330 90 Y C -1.369 174.627 175.900 0.159 0.000 1.186 90 Y CA -1.162 56.976 58.100 0.064 0.000 1.467 90 Y CB -0.060 38.423 38.460 0.040 0.000 1.262 90 Y HN 0.435 nan 8.280 nan 0.000 0.550 91 P HA -0.271 nan 4.420 nan 0.000 0.216 91 P C 1.681 179.194 177.300 0.356 0.000 1.154 91 P CA 1.572 64.906 63.100 0.390 0.000 0.865 91 P CB -0.084 31.787 31.700 0.284 0.000 0.789 92 F N 0.739 120.812 119.950 0.205 0.000 2.161 92 F HA -0.245 4.282 4.527 0.000 0.000 0.300 92 F C 2.139 178.013 175.800 0.124 0.000 1.089 92 F CA 2.240 60.339 58.000 0.164 0.000 1.282 92 F CB -0.951 38.147 39.000 0.164 0.000 1.010 92 F HN -0.024 nan 8.300 nan 0.000 0.485 93 T N -2.839 111.873 114.554 0.263 0.000 2.821 93 T HA -0.249 4.101 4.350 0.000 0.000 0.267 93 T C 1.788 176.438 174.700 -0.083 0.000 1.046 93 T CA 1.345 63.478 62.100 0.056 0.000 1.139 93 T CB -1.260 67.626 68.868 0.031 0.000 0.871 93 T HN 0.560 nan 8.240 nan 0.000 0.454 94 W N 2.111 123.440 121.300 0.047 0.000 2.358 94 W HA 0.006 4.666 4.660 0.000 0.000 0.303 94 W C 2.240 178.732 176.519 -0.046 0.000 1.208 94 W CA 0.506 57.861 57.345 0.016 0.000 1.274 94 W CB -0.184 29.297 29.460 0.034 0.000 1.138 94 W HN 0.225 nan 8.180 nan 0.000 0.515 95 D N 0.054 120.531 120.400 0.129 0.000 2.182 95 D HA -0.164 4.476 4.640 0.000 0.000 0.201 95 D C 2.148 178.369 176.300 -0.133 0.000 0.986 95 D CA 1.693 55.682 54.000 -0.019 0.000 0.847 95 D CB -0.815 39.931 40.800 -0.091 0.000 0.942 95 D HN 0.154 nan 8.370 nan 0.000 0.467 96 A N 0.607 123.248 122.820 -0.298 0.000 2.067 96 A HA -0.072 4.248 4.320 0.000 0.000 0.219 96 A C 1.997 179.520 177.584 -0.103 0.000 1.158 96 A CA 1.214 53.029 52.037 -0.370 0.000 0.661 96 A CB -0.205 18.426 19.000 -0.615 0.000 0.801 96 A HN 0.241 nan 8.150 nan 0.000 0.452 97 V N -3.167 116.768 119.914 0.036 0.000 3.121 97 V HA 0.364 4.484 4.120 0.000 0.000 0.344 97 V C 0.250 176.466 176.094 0.203 0.000 1.390 97 V CA -0.668 61.731 62.300 0.166 0.000 1.177 97 V CB -0.848 31.088 31.823 0.190 0.000 1.163 97 V HN 0.357 nan 8.190 nan 0.000 0.484 98 R N 0.764 121.363 120.500 0.165 0.000 2.349 98 R HA 0.597 4.937 4.340 0.000 0.000 0.299 98 R C -1.401 175.036 176.300 0.227 0.000 1.027 98 R CA -0.514 55.682 56.100 0.160 0.000 0.958 98 R CB 1.461 31.821 30.300 0.101 0.000 1.047 98 R HN 0.476 nan 8.270 nan 0.000 0.468 99 Y N 2.750 123.095 120.300 0.075 0.000 2.332 99 Y HA 0.135 4.685 4.550 0.000 0.000 0.325 99 Y C -0.771 175.160 175.900 0.052 0.000 1.054 99 Y CA -1.145 56.996 58.100 0.069 0.000 1.119 99 Y CB 1.046 39.553 38.460 0.078 0.000 1.168 99 Y HN 0.695 nan 8.280 nan 0.000 0.439 100 N N 4.276 122.655 118.700 -0.535 0.000 2.714 100 N HA -0.206 4.534 4.740 0.000 0.000 0.252 100 N C 0.937 176.370 175.510 -0.129 0.000 1.014 100 N CA 1.944 54.772 53.050 -0.370 0.000 0.735 100 N CB -1.117 37.078 38.487 -0.486 0.000 0.924 100 N HN 1.434 nan 8.380 nan 0.000 0.540 101 G N -1.859 106.902 108.800 -0.064 0.000 2.175 101 G HA2 -0.329 3.632 3.960 0.000 0.000 0.244 101 G HA3 -0.329 3.632 3.960 0.000 0.000 0.244 101 G C -0.029 174.873 174.900 0.004 0.000 0.982 101 G CA 0.661 45.749 45.100 -0.020 0.000 0.641 101 G HN 0.521 nan 8.290 nan 0.000 0.527 102 K N -0.049 120.370 120.400 0.031 0.000 2.259 102 K HA 0.660 4.980 4.320 0.000 0.000 0.252 102 K C 0.121 176.767 176.600 0.076 0.000 0.936 102 K CA -0.924 55.391 56.287 0.047 0.000 0.810 102 K CB 1.996 34.535 32.500 0.064 0.000 1.143 102 K HN 0.107 nan 8.250 nan 0.000 0.427 103 L N 4.128 125.378 121.223 0.045 0.000 2.360 103 L HA 0.117 4.457 4.340 0.000 0.000 0.276 103 L C 0.774 177.689 176.870 0.075 0.000 1.121 103 L CA -0.097 54.788 54.840 0.074 0.000 0.845 103 L CB 0.208 42.277 42.059 0.016 0.000 1.143 103 L HN 0.672 nan 8.230 nan 0.000 0.452 104 I N 0.301 120.947 120.570 0.126 0.000 4.081 104 I HA 0.655 4.825 4.170 0.000 0.000 0.333 104 I C 0.262 176.441 176.117 0.103 0.000 1.413 104 I CA -0.229 61.132 61.300 0.102 0.000 1.110 104 I CB 0.329 38.405 38.000 0.127 0.000 1.082 104 I HN 0.414 nan 8.210 nan 0.000 0.402 105 A N -0.411 122.493 122.820 0.139 0.000 2.566 105 A HA 0.721 5.041 4.320 0.000 0.000 0.290 105 A C -2.009 175.622 177.584 0.080 0.000 1.071 105 A CA -0.547 51.598 52.037 0.179 0.000 0.658 105 A CB 0.415 19.704 19.000 0.482 0.000 1.285 105 A HN 0.092 nan 8.150 nan 0.000 0.427 106 Y N 1.337 121.742 120.300 0.176 0.000 2.327 106 Y HA 0.463 5.013 4.550 0.000 0.000 0.336 106 Y C -1.955 173.922 175.900 -0.039 0.000 1.035 106 Y CA -1.797 56.362 58.100 0.098 0.000 1.165 106 Y CB 1.196 39.721 38.460 0.110 0.000 1.181 106 Y HN 0.415 nan 8.280 nan 0.000 0.494 107 P HA 0.129 nan 4.420 nan 0.000 0.279 107 P C -0.057 177.220 177.300 -0.037 0.000 1.239 107 P CA 0.035 63.069 63.100 -0.109 0.000 0.789 107 P CB 1.759 33.292 31.700 -0.279 0.000 0.933 108 I N 0.457 121.052 120.570 0.042 0.000 3.673 108 I HA 0.377 4.547 4.170 0.000 0.000 0.281 108 I C 1.005 177.184 176.117 0.103 0.000 1.182 108 I CA 0.175 61.537 61.300 0.103 0.000 1.391 108 I CB -0.726 37.395 38.000 0.202 0.000 1.383 108 I HN 0.371 nan 8.210 nan 0.000 0.456 109 A N 0.478 123.359 122.820 0.102 0.000 2.608 109 A HA 0.644 4.965 4.320 0.000 0.000 0.292 109 A C -1.401 176.257 177.584 0.124 0.000 1.066 109 A CA -0.379 51.728 52.037 0.116 0.000 0.676 109 A CB 1.345 20.417 19.000 0.120 0.000 1.277 109 A HN -0.179 nan 8.150 nan 0.000 0.413 110 V N 1.707 121.703 119.914 0.137 0.000 2.394 110 V HA 0.430 4.550 4.120 0.000 0.000 0.282 110 V C -0.098 176.096 176.094 0.168 0.000 1.031 110 V CA -0.179 62.228 62.300 0.178 0.000 0.881 110 V CB 1.075 33.015 31.823 0.194 0.000 0.982 110 V HN 0.857 nan 8.190 nan 0.000 0.451 111 E N 3.213 123.533 120.200 0.201 0.000 2.183 111 E HA 0.827 5.178 4.350 0.000 0.000 0.271 111 E C -0.507 176.234 176.600 0.235 0.000 0.919 111 E CA -0.628 55.905 56.400 0.222 0.000 0.781 111 E CB 2.370 32.261 29.700 0.317 0.000 1.140 111 E HN 0.816 nan 8.360 nan 0.000 0.402 112 A N 2.773 125.692 122.820 0.164 0.000 2.594 112 A HA 0.517 4.837 4.320 0.000 0.000 0.295 112 A C -1.158 176.443 177.584 0.029 0.000 1.071 112 A CA -0.744 51.374 52.037 0.135 0.000 0.685 112 A CB 0.903 19.976 19.000 0.122 0.000 1.285 112 A HN 0.547 nan 8.150 nan 0.000 0.405 113 L N 1.357 122.561 121.223 -0.031 0.000 2.417 113 L HA 0.519 4.859 4.340 0.000 0.000 0.268 113 L C 0.508 177.356 176.870 -0.036 0.000 1.158 113 L CA 0.021 54.807 54.840 -0.090 0.000 0.819 113 L CB 1.376 43.331 42.059 -0.174 0.000 1.112 113 L HN 0.732 nan 8.230 nan 0.000 0.458 114 S N 1.609 117.298 115.700 -0.019 0.000 2.667 114 S HA 0.540 5.010 4.470 0.000 0.000 0.292 114 S C -1.028 173.560 174.600 -0.021 0.000 1.126 114 S CA -0.643 57.563 58.200 0.010 0.000 0.881 114 S CB 2.032 65.282 63.200 0.084 0.000 1.132 114 S HN 0.357 nan 8.310 nan 0.000 0.492 115 L N 2.328 123.529 121.223 -0.036 0.000 2.319 115 L HA 0.536 4.876 4.340 0.000 0.000 0.280 115 L C -1.226 175.660 176.870 0.027 0.000 1.099 115 L CA 0.341 55.142 54.840 -0.064 0.000 0.828 115 L CB -0.256 41.730 42.059 -0.121 0.000 1.150 115 L HN 0.519 nan 8.230 nan 0.000 0.442 116 I N 6.604 127.155 120.570 -0.030 0.000 2.406 116 I HA 0.346 4.517 4.170 0.000 0.000 0.290 116 I C -1.084 175.043 176.117 0.016 0.000 0.999 116 I CA -0.798 60.472 61.300 -0.049 0.000 1.124 116 I CB 1.217 39.039 38.000 -0.297 0.000 1.289 116 I HN 0.619 nan 8.210 nan 0.000 0.441 117 Y N 4.456 124.807 120.300 0.084 0.000 2.512 117 Y HA 0.513 5.063 4.550 0.000 0.000 0.348 117 Y C -0.698 175.460 175.900 0.430 0.000 0.990 117 Y CA -1.582 56.671 58.100 0.255 0.000 1.033 117 Y CB 0.887 39.404 38.460 0.096 0.000 1.259 117 Y HN 0.456 nan 8.280 nan 0.000 0.461 118 N N 3.246 122.194 118.700 0.413 0.000 2.415 118 N HA 0.115 4.855 4.740 0.000 0.000 0.246 118 N C 0.165 175.712 175.510 0.062 0.000 1.078 118 N CA 0.005 53.110 53.050 0.092 0.000 0.942 118 N CB 0.899 39.313 38.487 -0.122 0.000 1.140 118 N HN 0.914 nan 8.380 nan 0.000 0.501 119 K N 1.910 122.269 120.400 -0.068 0.000 2.280 119 K HA -0.090 4.230 4.320 0.000 0.000 0.202 119 K C 0.345 176.956 176.600 0.019 0.000 1.047 119 K CA 0.983 57.259 56.287 -0.018 0.000 0.942 119 K CB 0.380 32.810 32.500 -0.117 0.000 0.739 119 K HN 0.508 nan 8.250 nan 0.000 0.457 120 D N 0.799 121.193 120.400 -0.011 0.000 2.137 120 D HA -0.062 4.578 4.640 0.000 0.000 0.202 120 D C 1.871 178.174 176.300 0.004 0.000 0.970 120 D CA 0.898 54.891 54.000 -0.011 0.000 0.837 120 D CB 0.015 40.796 40.800 -0.032 0.000 0.981 120 D HN 0.116 nan 8.370 nan 0.000 0.475 121 L N -0.513 120.715 121.223 0.008 0.000 2.179 121 L HA 0.036 4.376 4.340 0.000 0.000 0.208 121 L C 0.531 177.433 176.870 0.053 0.000 1.096 121 L CA 0.392 55.245 54.840 0.021 0.000 0.779 121 L CB 0.329 42.394 42.059 0.009 0.000 0.922 121 L HN -0.021 nan 8.230 nan 0.000 0.443 122 L N 0.402 121.686 121.223 0.101 0.000 2.489 122 L HA 0.343 4.684 4.340 0.000 0.000 0.257 122 L C -1.945 175.036 176.870 0.185 0.000 1.215 122 L CA -1.350 53.566 54.840 0.126 0.000 0.915 122 L CB 1.014 43.163 42.059 0.150 0.000 1.146 122 L HN -0.267 nan 8.230 nan 0.000 0.494 123 P HA -0.053 nan 4.420 nan 0.000 0.220 123 P C -0.440 176.924 177.300 0.107 0.000 1.148 123 P CA 0.981 64.156 63.100 0.125 0.000 0.803 123 P CB 0.192 31.926 31.700 0.057 0.000 0.782 124 N N 1.101 119.809 118.700 0.014 0.000 2.564 124 N HA 0.245 4.985 4.740 0.000 0.000 0.248 124 N C -2.526 172.871 175.510 -0.189 0.000 0.986 124 N CA -1.591 51.413 53.050 -0.078 0.000 0.921 124 N CB 0.956 39.410 38.487 -0.055 0.000 1.136 124 N HN 0.185 nan 8.380 nan 0.000 0.509 125 P HA 0.206 nan 4.420 nan 0.000 0.271 125 P C -2.506 174.613 177.300 -0.300 0.000 1.218 125 P CA -0.843 61.949 63.100 -0.512 0.000 0.780 125 P CB 0.012 31.107 31.700 -1.009 0.000 0.901 126 P HA 0.184 nan 4.420 nan 0.000 0.271 126 P C 0.283 177.465 177.300 -0.197 0.000 1.216 126 P CA -0.098 62.895 63.100 -0.179 0.000 0.771 126 P CB 1.072 32.678 31.700 -0.157 0.000 0.864 127 K N 0.398 120.713 120.400 -0.143 0.000 2.365 127 K HA 0.052 4.372 4.320 0.000 0.000 0.197 127 K C 1.020 177.558 176.600 -0.104 0.000 1.042 127 K CA 0.800 57.013 56.287 -0.123 0.000 0.987 127 K CB 0.087 32.536 32.500 -0.086 0.000 0.779 127 K HN 0.634 nan 8.250 nan 0.000 0.484 128 T N -4.025 110.476 114.554 -0.089 0.000 2.893 128 T HA 0.193 4.543 4.350 0.000 0.000 0.291 128 T C 0.192 174.875 174.700 -0.027 0.000 1.028 128 T CA -0.944 61.140 62.100 -0.027 0.000 0.995 128 T CB 1.077 69.954 68.868 0.015 0.000 1.051 128 T HN 0.155 nan 8.240 nan 0.000 0.470 129 W N 0.882 122.147 121.300 -0.059 0.000 2.363 129 W HA 0.062 4.722 4.660 0.000 0.000 0.296 129 W C 2.126 178.677 176.519 0.054 0.000 1.212 129 W CA 1.002 58.306 57.345 -0.069 0.000 1.260 129 W CB -0.262 28.996 29.460 -0.337 0.000 1.131 129 W HN 0.814 nan 8.180 nan 0.000 0.530 130 E N 0.179 120.513 120.200 0.224 0.000 2.209 130 E HA -0.237 4.113 4.350 0.000 0.000 0.196 130 E C 1.783 178.542 176.600 0.266 0.000 0.993 130 E CA 1.721 58.307 56.400 0.310 0.000 0.819 130 E CB -0.441 29.362 29.700 0.171 0.000 0.745 130 E HN 0.535 nan 8.360 nan 0.000 0.477 131 E N 0.104 120.396 120.200 0.153 0.000 2.479 131 E HA 0.007 4.357 4.350 0.000 0.000 0.193 131 E C 1.628 178.262 176.600 0.056 0.000 1.049 131 E CA 0.075 56.523 56.400 0.080 0.000 0.870 131 E CB -0.047 29.666 29.700 0.023 0.000 0.944 131 E HN 0.280 nan 8.360 nan 0.000 0.492 132 I N 1.607 122.243 120.570 0.109 0.000 2.315 132 I HA -0.119 4.051 4.170 0.000 0.000 0.248 132 I C -0.576 175.486 176.117 -0.091 0.000 1.117 132 I CA 0.646 61.973 61.300 0.045 0.000 1.404 132 I CB -1.053 37.025 38.000 0.129 0.000 1.071 132 I HN 0.094 nan 8.210 nan 0.000 0.419 133 P HA -0.205 nan 4.420 nan 0.000 0.215 133 P C 1.546 178.637 177.300 -0.348 0.000 1.157 133 P CA 1.954 64.707 63.100 -0.577 0.000 0.874 133 P CB -0.026 31.523 31.700 -0.252 0.000 0.790 134 A N -1.090 121.665 122.820 -0.108 0.000 1.933 134 A HA -0.175 4.145 4.320 0.000 0.000 0.218 134 A C 2.154 179.717 177.584 -0.035 0.000 1.175 134 A CA 1.373 53.388 52.037 -0.037 0.000 0.628 134 A CB -1.631 17.369 19.000 0.000 0.000 0.814 134 A HN 0.121 nan 8.150 nan 0.000 0.444 135 L N 0.124 121.320 121.223 -0.046 0.000 2.056 135 L HA -0.133 4.207 4.340 0.000 0.000 0.207 135 L C 1.975 178.835 176.870 -0.017 0.000 1.078 135 L CA 2.530 57.355 54.840 -0.025 0.000 0.749 135 L CB -0.618 41.426 42.059 -0.024 0.000 0.901 135 L HN 0.504 nan 8.230 nan 0.000 0.433 136 D N -0.807 119.560 120.400 -0.054 0.000 2.117 136 D HA -0.258 4.382 4.640 0.000 0.000 0.197 136 D C 2.268 178.605 176.300 0.062 0.000 0.987 136 D CA 1.317 55.323 54.000 0.009 0.000 0.829 136 D CB -0.007 40.800 40.800 0.010 0.000 0.961 136 D HN 0.253 nan 8.370 nan 0.000 0.460 137 K N 0.183 120.615 120.400 0.052 0.000 2.063 137 K HA -0.189 4.131 4.320 0.000 0.000 0.208 137 K C 1.945 178.575 176.600 0.051 0.000 1.048 137 K CA 1.450 57.788 56.287 0.084 0.000 0.928 137 K CB -0.011 32.539 32.500 0.083 0.000 0.713 137 K HN 0.210 nan 8.250 nan 0.000 0.442 138 E N 0.365 120.584 120.200 0.032 0.000 2.106 138 E HA -0.164 4.186 4.350 0.000 0.000 0.192 138 E C 2.050 178.665 176.600 0.026 0.000 0.984 138 E CA 1.057 57.472 56.400 0.025 0.000 0.806 138 E CB 0.015 29.724 29.700 0.016 0.000 0.750 138 E HN 0.300 nan 8.360 nan 0.000 0.458 139 L N 0.725 121.967 121.223 0.031 0.000 2.131 139 L HA -0.093 4.247 4.340 0.000 0.000 0.206 139 L C 2.286 179.177 176.870 0.035 0.000 1.087 139 L CA 0.636 55.495 54.840 0.032 0.000 0.767 139 L CB -0.118 41.964 42.059 0.037 0.000 0.917 139 L HN -0.031 nan 8.230 nan 0.000 0.441 140 K N 0.397 120.824 120.400 0.046 0.000 2.147 140 K HA -0.100 4.220 4.320 0.000 0.000 0.205 140 K C 2.026 178.644 176.600 0.030 0.000 1.049 140 K CA 1.387 57.700 56.287 0.043 0.000 0.936 140 K CB -0.324 32.210 32.500 0.058 0.000 0.722 140 K HN 0.264 nan 8.250 nan 0.000 0.446 141 A N 1.298 124.136 122.820 0.029 0.000 2.172 141 A HA -0.108 4.213 4.320 0.000 0.000 0.216 141 A C 1.435 179.028 177.584 0.016 0.000 1.154 141 A CA 1.125 53.175 52.037 0.021 0.000 0.701 141 A CB -0.100 18.913 19.000 0.021 0.000 0.789 141 A HN 0.244 nan 8.150 nan 0.000 0.465 142 K N -1.346 119.064 120.400 0.016 0.000 2.414 142 K HA 0.328 4.648 4.320 0.000 0.000 0.204 142 K C 0.739 177.345 176.600 0.009 0.000 1.026 142 K CA 0.331 56.625 56.287 0.011 0.000 1.108 142 K CB 0.381 32.887 32.500 0.010 0.000 0.855 142 K HN 0.492 nan 8.250 nan 0.000 0.517 143 G N 2.091 110.898 108.800 0.012 0.000 2.176 143 G HA2 -0.242 3.718 3.960 0.000 0.000 0.252 143 G HA3 -0.242 3.718 3.960 0.000 0.000 0.252 143 G C -0.153 174.753 174.900 0.010 0.000 1.024 143 G CA 0.366 45.472 45.100 0.010 0.000 0.755 143 G HN 0.112 nan 8.290 nan 0.000 0.507 144 K N -0.673 119.737 120.400 0.017 0.000 2.263 144 K HA 0.861 5.181 4.320 0.000 0.000 0.249 144 K C 0.159 176.781 176.600 0.037 0.000 1.076 144 K CA -0.002 56.297 56.287 0.020 0.000 0.884 144 K CB 1.538 34.047 32.500 0.015 0.000 1.394 144 K HN 0.750 nan 8.250 nan 0.000 0.476 145 S N -1.741 113.987 115.700 0.048 0.000 2.627 145 S HA 0.654 5.125 4.470 0.000 0.000 0.283 145 S C 0.530 175.178 174.600 0.080 0.000 1.127 145 S CA -0.254 57.987 58.200 0.069 0.000 0.863 145 S CB 1.813 65.058 63.200 0.076 0.000 1.121 145 S HN 0.555 nan 8.310 nan 0.000 0.479 146 A N 0.518 123.390 122.820 0.087 0.000 1.854 146 A HA 0.472 4.792 4.320 0.000 0.000 0.214 146 A C 0.586 178.240 177.584 0.117 0.000 1.192 146 A CA 1.197 53.284 52.037 0.083 0.000 0.611 146 A CB -0.650 18.381 19.000 0.052 0.000 0.832 146 A HN 1.247 nan 8.150 nan 0.000 0.442 147 L N -1.199 120.109 121.223 0.142 0.000 2.493 147 L HA 0.691 5.031 4.340 0.000 0.000 0.265 147 L C -1.326 175.673 176.870 0.216 0.000 0.954 147 L CA -0.191 54.763 54.840 0.189 0.000 0.844 147 L CB 1.830 44.006 42.059 0.196 0.000 1.302 147 L HN 0.306 nan 8.230 nan 0.000 0.405 148 M N 6.155 125.891 119.600 0.228 0.000 2.267 148 M HA 0.576 5.056 4.480 0.000 0.000 0.289 148 M C -1.543 174.895 176.300 0.229 0.000 1.043 148 M CA -0.416 54.979 55.300 0.159 0.000 0.928 148 M CB 1.941 34.597 32.600 0.093 0.000 1.613 148 M HN 0.623 nan 8.290 nan 0.000 0.450 149 F N 0.378 120.336 119.950 0.014 0.000 2.662 149 F HA 0.580 5.107 4.527 0.000 0.000 0.312 149 F C -0.580 175.152 175.800 -0.112 0.000 1.113 149 F CA -1.340 56.632 58.000 -0.048 0.000 0.951 149 F CB 0.839 39.881 39.000 0.070 0.000 1.344 149 F HN 0.457 nan 8.300 nan 0.000 0.462 150 N N 1.991 120.547 118.700 -0.241 0.000 2.423 150 N HA 0.093 4.833 4.740 0.000 0.000 0.275 150 N C 0.240 175.615 175.510 -0.223 0.000 1.283 150 N CA 0.161 52.988 53.050 -0.372 0.000 0.932 150 N CB 0.284 38.315 38.487 -0.761 0.000 1.185 150 N HN 0.798 nan 8.380 nan 0.000 0.483 151 L N 2.045 123.124 121.223 -0.241 0.000 2.592 151 L HA 0.078 4.418 4.340 0.000 0.000 0.227 151 L C 1.461 178.331 176.870 -0.000 0.000 1.127 151 L CA 0.110 54.863 54.840 -0.145 0.000 0.884 151 L CB -0.026 41.896 42.059 -0.230 0.000 1.065 151 L HN 0.441 nan 8.230 nan 0.000 0.457 152 Q N -0.173 119.634 119.800 0.011 0.000 2.354 152 Q HA 0.124 4.464 4.340 0.000 0.000 0.203 152 Q C 0.320 176.392 176.000 0.119 0.000 0.933 152 Q CA 0.673 56.505 55.803 0.048 0.000 0.901 152 Q CB 0.442 29.198 28.738 0.029 0.000 1.007 152 Q HN 0.335 nan 8.270 nan 0.000 0.495 153 E N 1.596 121.926 120.200 0.218 0.000 2.145 153 E HA 0.169 4.519 4.350 0.000 0.000 0.270 153 E C -1.804 175.058 176.600 0.437 0.000 0.906 153 E CA -2.058 54.532 56.400 0.316 0.000 0.761 153 E CB 1.889 31.850 29.700 0.436 0.000 1.116 153 E HN -0.083 nan 8.360 nan 0.000 0.408 154 P HA -0.168 nan 4.420 nan 0.000 0.225 154 P C 1.282 178.950 177.300 0.612 0.000 1.148 154 P CA 0.745 64.121 63.100 0.460 0.000 0.779 154 P CB 0.134 32.109 31.700 0.459 0.000 0.780 155 Y N 0.564 121.023 120.300 0.265 0.000 2.193 155 Y HA -0.220 4.330 4.550 0.000 0.000 0.285 155 Y C 1.889 177.932 175.900 0.238 0.000 1.166 155 Y CA 1.719 59.920 58.100 0.169 0.000 1.181 155 Y CB -1.012 37.330 38.460 -0.197 0.000 0.976 155 Y HN -0.203 nan 8.280 nan 0.000 0.520 156 F N -1.007 119.183 119.950 0.401 0.000 2.416 156 F HA -0.043 4.484 4.527 0.000 0.000 0.296 156 F C 2.508 178.526 175.800 0.364 0.000 1.099 156 F CA 1.386 59.593 58.000 0.345 0.000 1.427 156 F CB -0.695 38.626 39.000 0.535 0.000 1.079 156 F HN 0.094 nan 8.300 nan 0.000 0.536 157 T N -3.593 111.319 114.554 0.598 0.000 3.051 157 T HA -0.147 4.203 4.350 0.000 0.000 0.255 157 T C 1.898 176.755 174.700 0.262 0.000 1.085 157 T CA 0.006 62.368 62.100 0.438 0.000 1.109 157 T CB -0.753 68.345 68.868 0.383 0.000 0.921 157 T HN 0.494 nan 8.240 nan 0.000 0.488 158 W N 3.033 124.446 121.300 0.188 0.000 2.321 158 W HA -0.083 4.577 4.660 0.000 0.000 0.306 158 W C -1.682 174.834 176.519 -0.005 0.000 1.217 158 W CA 1.255 58.679 57.345 0.131 0.000 1.257 158 W CB -1.096 28.545 29.460 0.302 0.000 1.145 158 W HN 0.299 nan 8.180 nan 0.000 0.509 159 P HA -0.211 nan 4.420 nan 0.000 0.218 159 P C 1.758 178.909 177.300 -0.249 0.000 1.148 159 P CA 1.548 64.565 63.100 -0.139 0.000 0.822 159 P CB -0.446 31.250 31.700 -0.007 0.000 0.784 160 L N -0.955 120.084 121.223 -0.306 0.000 2.095 160 L HA -0.006 4.334 4.340 0.000 0.000 0.204 160 L C 2.162 178.700 176.870 -0.553 0.000 1.080 160 L CA 1.525 56.024 54.840 -0.568 0.000 0.759 160 L CB -1.140 40.370 42.059 -0.916 0.000 0.914 160 L HN -0.156 nan 8.230 nan 0.000 0.439 161 I N -0.127 120.130 120.570 -0.522 0.000 2.286 161 I HA -0.252 3.918 4.170 0.000 0.000 0.248 161 I C 2.399 178.114 176.117 -0.671 0.000 1.115 161 I CA 1.210 62.181 61.300 -0.547 0.000 1.392 161 I CB -0.563 37.117 38.000 -0.533 0.000 1.065 161 I HN 0.347 nan 8.210 nan 0.000 0.418 162 A N 0.426 122.695 122.820 -0.919 0.000 2.123 162 A HA 0.160 4.480 4.320 0.000 0.000 0.214 162 A C 2.497 179.891 177.584 -0.316 0.000 1.152 162 A CA 1.029 52.632 52.037 -0.724 0.000 0.728 162 A CB -0.453 18.018 19.000 -0.881 0.000 0.814 162 A HN 0.376 nan 8.150 nan 0.000 0.464 163 A N 0.386 123.064 122.820 -0.237 0.000 1.873 163 A HA -0.238 4.082 4.320 0.000 0.000 0.218 163 A C 1.753 179.327 177.584 -0.017 0.000 1.193 163 A CA 2.112 54.109 52.037 -0.067 0.000 0.629 163 A CB -0.565 18.456 19.000 0.035 0.000 0.826 163 A HN 0.427 nan 8.150 nan 0.000 0.447 164 D N -2.499 117.917 120.400 0.028 0.000 2.328 164 D HA 0.323 4.963 4.640 0.000 0.000 0.226 164 D C 0.946 177.237 176.300 -0.015 0.000 1.066 164 D CA 1.127 55.124 54.000 -0.005 0.000 0.861 164 D CB 0.023 40.831 40.800 0.013 0.000 0.912 164 D HN 0.537 nan 8.370 nan 0.000 0.521 165 G N -1.337 107.449 108.800 -0.023 0.000 2.370 165 G HA2 -0.075 3.885 3.960 0.000 0.000 0.174 165 G HA3 -0.075 3.885 3.960 0.000 0.000 0.174 165 G C 0.697 175.627 174.900 0.051 0.000 1.002 165 G CA -0.243 44.876 45.100 0.032 0.000 0.730 165 G HN 0.505 nan 8.290 nan 0.000 0.497 166 G N 0.379 109.120 108.800 -0.098 0.000 2.432 166 G HA2 0.627 4.587 3.960 0.000 0.000 0.239 166 G HA3 0.627 4.587 3.960 0.000 0.000 0.239 166 G C -0.230 174.668 174.900 -0.003 0.000 1.291 166 G CA 0.640 45.633 45.100 -0.178 0.000 0.863 166 G HN 1.487 nan 8.290 nan 0.000 0.560 167 Y N -1.396 118.999 120.300 0.159 0.000 2.625 167 Y HA 0.739 5.289 4.550 0.000 0.000 0.338 167 Y C 0.611 176.707 175.900 0.328 0.000 1.123 167 Y CA -0.845 57.440 58.100 0.308 0.000 1.046 167 Y CB 0.827 39.385 38.460 0.165 0.000 1.299 167 Y HN 0.669 nan 8.280 nan 0.000 0.464 168 A N 1.359 124.335 122.820 0.260 0.000 1.858 168 A HA 0.351 4.671 4.320 0.000 0.000 0.215 168 A C -0.401 176.884 177.584 -0.499 0.000 1.320 168 A CA 0.938 52.648 52.037 -0.546 0.000 0.601 168 A CB -0.518 17.699 19.000 -1.304 0.000 0.976 168 A HN 0.554 nan 8.150 nan 0.000 0.470 169 F N -0.723 119.326 119.950 0.165 0.000 2.495 169 F HA 0.535 5.062 4.527 0.000 0.000 0.327 169 F C 0.098 176.127 175.800 0.381 0.000 1.103 169 F CA -1.198 56.964 58.000 0.269 0.000 0.949 169 F CB 1.529 40.592 39.000 0.105 0.000 1.142 169 F HN 0.056 nan 8.300 nan 0.000 0.457 170 K N 2.483 123.165 120.400 0.469 0.000 2.453 170 K HA 0.002 4.322 4.320 0.000 0.000 0.280 170 K C -1.609 175.092 176.600 0.169 0.000 1.045 170 K CA 0.377 56.721 56.287 0.095 0.000 1.059 170 K CB -0.230 32.300 32.500 0.051 0.000 0.901 170 K HN 0.553 nan 8.250 nan 0.000 0.475 171 Y N 3.174 123.414 120.300 -0.100 0.000 2.328 171 Y HA 0.452 5.002 4.550 0.000 0.000 0.337 171 Y C -1.104 174.613 175.900 -0.305 0.000 0.966 171 Y CA -0.827 57.106 58.100 -0.277 0.000 1.136 171 Y CB 1.338 39.588 38.460 -0.351 0.000 1.170 171 Y HN 0.749 nan 8.280 nan 0.000 0.470 172 E N 4.127 123.759 120.200 -0.947 0.000 2.321 172 E HA 0.280 4.630 4.350 0.000 0.000 0.281 172 E C -0.847 175.298 176.600 -0.758 0.000 0.910 172 E CA -0.440 55.536 56.400 -0.707 0.000 0.770 172 E CB 0.901 30.393 29.700 -0.348 0.000 1.225 172 E HN 0.583 nan 8.360 nan 0.000 0.417 173 N N 3.065 121.397 118.700 -0.612 0.000 2.740 173 N HA -0.217 4.523 4.740 0.000 0.000 0.248 173 N C 0.485 175.594 175.510 -0.669 0.000 1.062 173 N CA 2.070 54.900 53.050 -0.367 0.000 0.704 173 N CB -1.188 37.194 38.487 -0.176 0.000 0.968 173 N HN 1.008 nan 8.380 nan 0.000 0.547 174 G N -1.410 106.571 108.800 -1.365 0.000 2.162 174 G HA2 -0.337 3.623 3.960 0.000 0.000 0.260 174 G HA3 -0.337 3.623 3.960 0.000 0.000 0.260 174 G C -0.040 174.468 174.900 -0.653 0.000 0.976 174 G CA 1.011 45.281 45.100 -1.383 0.000 0.655 174 G HN 0.656 nan 8.290 nan 0.000 0.533 175 K N -0.834 119.146 120.400 -0.700 0.000 2.426 175 K HA 0.606 4.926 4.320 0.000 0.000 0.251 175 K C -1.062 175.319 176.600 -0.365 0.000 0.941 175 K CA -0.953 55.112 56.287 -0.371 0.000 0.808 175 K CB 1.636 34.001 32.500 -0.224 0.000 1.265 175 K HN 0.096 nan 8.250 nan 0.000 0.432 176 Y N 0.577 120.905 120.300 0.047 0.000 2.323 176 Y HA 0.138 4.689 4.550 0.000 0.000 0.331 176 Y C 0.182 176.090 175.900 0.013 0.000 1.092 176 Y CA -0.558 57.593 58.100 0.084 0.000 1.150 176 Y CB 0.987 39.485 38.460 0.062 0.000 1.200 176 Y HN 0.486 nan 8.280 nan 0.000 0.472 177 D N 4.001 124.527 120.400 0.210 0.000 2.443 177 D HA 0.119 4.759 4.640 0.000 0.000 0.221 177 D C 0.802 177.232 176.300 0.217 0.000 1.097 177 D CA -0.352 53.737 54.000 0.149 0.000 0.865 177 D CB 0.414 41.283 40.800 0.116 0.000 1.034 177 D HN 0.635 nan 8.370 nan 0.000 0.511 178 I N 0.518 121.142 120.570 0.091 0.000 3.176 178 I HA -0.052 4.118 4.170 0.000 0.000 0.275 178 I C 1.283 177.531 176.117 0.219 0.000 1.298 178 I CA 0.378 61.703 61.300 0.041 0.000 1.445 178 I CB -0.006 37.848 38.000 -0.243 0.000 1.075 178 I HN 0.053 nan 8.210 nan 0.000 0.482 179 K N 0.725 121.229 120.400 0.174 0.000 2.366 179 K HA -0.005 4.315 4.320 0.000 0.000 0.198 179 K C 0.261 176.981 176.600 0.200 0.000 1.044 179 K CA 0.450 56.834 56.287 0.163 0.000 0.973 179 K CB -0.032 32.533 32.500 0.109 0.000 0.767 179 K HN 0.286 nan 8.250 nan 0.000 0.475 180 D N 1.614 122.169 120.400 0.259 0.000 2.472 180 D HA 0.103 4.743 4.640 0.000 0.000 0.234 180 D C -0.851 175.664 176.300 0.359 0.000 1.088 180 D CA -0.488 53.675 54.000 0.272 0.000 0.882 180 D CB 0.940 41.891 40.800 0.253 0.000 1.037 180 D HN -0.121 nan 8.370 nan 0.000 0.520 181 V N 1.047 121.086 119.914 0.208 0.000 2.732 181 V HA 0.921 5.041 4.120 0.000 0.000 0.310 181 V C 0.838 176.793 176.094 -0.232 0.000 1.053 181 V CA -0.652 61.665 62.300 0.029 0.000 0.957 181 V CB 1.814 33.610 31.823 -0.046 0.000 1.018 181 V HN 0.416 nan 8.190 nan 0.000 0.452 182 G N 0.850 109.215 108.800 -0.724 0.000 4.144 182 G HA2 0.342 4.302 3.960 0.000 0.000 0.297 182 G HA3 0.342 4.302 3.960 0.000 0.000 0.297 182 G C 0.585 175.203 174.900 -0.471 0.000 1.090 182 G CA 0.552 44.898 45.100 -1.258 0.000 0.870 182 G HN 1.424 nan 8.290 nan 0.000 0.532 183 V N -3.131 116.683 119.914 -0.168 0.000 3.541 183 V HA 0.231 4.351 4.120 0.000 0.000 0.267 183 V C 0.825 176.900 176.094 -0.031 0.000 1.213 183 V CA 1.307 63.615 62.300 0.013 0.000 1.149 183 V CB 0.521 32.402 31.823 0.095 0.000 0.822 183 V HN 0.128 nan 8.190 nan 0.000 0.462 184 D N 1.160 121.517 120.400 -0.071 0.000 2.650 184 D HA 0.173 4.813 4.640 0.000 0.000 0.265 184 D C 0.319 176.594 176.300 -0.042 0.000 1.339 184 D CA -0.242 53.735 54.000 -0.039 0.000 0.816 184 D CB -0.034 40.756 40.800 -0.017 0.000 1.091 184 D HN 0.741 nan 8.370 nan 0.000 0.483 185 N N -0.675 117.983 118.700 -0.069 0.000 2.476 185 N HA 0.380 5.121 4.740 0.000 0.000 0.287 185 N C 1.319 176.818 175.510 -0.019 0.000 1.262 185 N CA -0.050 52.978 53.050 -0.036 0.000 0.980 185 N CB 0.275 38.741 38.487 -0.035 0.000 1.163 185 N HN -0.152 nan 8.380 nan 0.000 0.592 186 A N -0.581 122.239 122.820 0.001 0.000 1.908 186 A HA 0.010 4.330 4.320 0.000 0.000 0.218 186 A C 1.997 179.586 177.584 0.008 0.000 1.181 186 A CA 1.973 54.014 52.037 0.007 0.000 0.627 186 A CB -1.707 17.299 19.000 0.010 0.000 0.818 186 A HN 0.803 nan 8.150 nan 0.000 0.445 187 G N -0.627 108.173 108.800 0.000 0.000 2.418 187 G HA2 0.027 3.987 3.960 0.000 0.000 0.217 187 G HA3 0.027 3.987 3.960 0.000 0.000 0.217 187 G C 1.754 176.638 174.900 -0.026 0.000 1.158 187 G CA 1.417 46.517 45.100 -0.001 0.000 0.771 187 G HN 0.787 nan 8.290 nan 0.000 0.545 188 A N 0.932 123.708 122.820 -0.073 0.000 1.877 188 A HA 0.004 4.324 4.320 0.000 0.000 0.216 188 A C 2.306 179.852 177.584 -0.063 0.000 1.186 188 A CA 1.994 53.964 52.037 -0.112 0.000 0.620 188 A CB -0.369 18.567 19.000 -0.106 0.000 0.822 188 A HN 0.376 nan 8.150 nan 0.000 0.443 189 K N -0.180 120.205 120.400 -0.025 0.000 2.063 189 K HA -0.088 4.232 4.320 0.000 0.000 0.208 189 K C 2.318 178.934 176.600 0.026 0.000 1.048 189 K CA 1.221 57.507 56.287 -0.002 0.000 0.928 189 K CB -0.367 32.138 32.500 0.008 0.000 0.713 189 K HN 0.442 nan 8.250 nan 0.000 0.442 190 A N 1.254 124.115 122.820 0.069 0.000 1.877 190 A HA -0.114 4.206 4.320 0.000 0.000 0.216 190 A C 2.458 180.142 177.584 0.168 0.000 1.186 190 A CA 2.026 54.173 52.037 0.183 0.000 0.620 190 A CB -1.359 17.785 19.000 0.239 0.000 0.822 190 A HN 0.435 nan 8.150 nan 0.000 0.443 191 G N -0.368 108.436 108.800 0.006 0.000 2.421 191 G HA2 -0.155 3.805 3.960 0.000 0.000 0.216 191 G HA3 -0.155 3.805 3.960 0.000 0.000 0.216 191 G C 1.486 176.202 174.900 -0.307 0.000 1.171 191 G CA 1.254 46.110 45.100 -0.408 0.000 0.775 191 G HN 0.476 nan 8.290 nan 0.000 0.543 192 L N 0.959 122.090 121.223 -0.153 0.000 2.093 192 L HA 0.056 4.396 4.340 0.000 0.000 0.208 192 L C 2.892 179.730 176.870 -0.055 0.000 1.085 192 L CA 2.313 57.097 54.840 -0.095 0.000 0.755 192 L CB -0.934 41.094 42.059 -0.051 0.000 0.904 192 L HN 0.184 nan 8.230 nan 0.000 0.435 193 T N -0.669 113.875 114.554 -0.016 0.000 2.720 193 T HA -0.234 4.116 4.350 0.000 0.000 0.268 193 T C 1.655 176.365 174.700 0.017 0.000 1.037 193 T CA 1.921 64.029 62.100 0.015 0.000 1.144 193 T CB -0.555 68.347 68.868 0.056 0.000 0.864 193 T HN 0.365 nan 8.240 nan 0.000 0.444 194 F N 1.316 121.191 119.950 -0.124 0.000 2.134 194 F HA -0.053 4.474 4.527 0.000 0.000 0.299 194 F C 1.994 177.711 175.800 -0.138 0.000 1.097 194 F CA 0.803 58.719 58.000 -0.140 0.000 1.264 194 F CB -0.405 38.378 39.000 -0.362 0.000 1.001 194 F HN 0.028 nan 8.300 nan 0.000 0.479 195 L N -0.220 120.971 121.223 -0.054 0.000 2.017 195 L HA -0.168 4.173 4.340 0.000 0.000 0.208 195 L C 2.230 179.058 176.870 -0.071 0.000 1.073 195 L CA 1.651 56.460 54.840 -0.051 0.000 0.745 195 L CB -0.913 41.120 42.059 -0.043 0.000 0.894 195 L HN 0.043 nan 8.230 nan 0.000 0.432 196 V N -0.219 119.653 119.914 -0.069 0.000 2.343 196 V HA -0.274 3.847 4.120 0.000 0.000 0.247 196 V C 2.242 178.285 176.094 -0.084 0.000 1.051 196 V CA 1.865 64.128 62.300 -0.062 0.000 1.036 196 V CB -0.813 30.984 31.823 -0.043 0.000 0.654 196 V HN 0.453 nan 8.190 nan 0.000 0.451 197 D N 0.109 120.437 120.400 -0.121 0.000 2.149 197 D HA -0.138 4.502 4.640 0.000 0.000 0.198 197 D C 2.141 178.350 176.300 -0.152 0.000 0.990 197 D CA 1.123 55.037 54.000 -0.145 0.000 0.839 197 D CB -0.256 40.434 40.800 -0.184 0.000 0.948 197 D HN 0.338 nan 8.370 nan 0.000 0.460 198 L N 0.343 121.454 121.223 -0.187 0.000 2.079 198 L HA -0.171 4.170 4.340 0.000 0.000 0.210 198 L C 2.449 179.303 176.870 -0.026 0.000 1.081 198 L CA 0.801 55.616 54.840 -0.042 0.000 0.752 198 L CB -0.282 41.787 42.059 0.017 0.000 0.896 198 L HN 0.060 nan 8.230 nan 0.000 0.433 199 I N -0.504 120.033 120.570 -0.055 0.000 2.233 199 I HA -0.271 3.899 4.170 0.000 0.000 0.243 199 I C 2.508 178.572 176.117 -0.088 0.000 1.093 199 I CA 1.261 62.523 61.300 -0.062 0.000 1.380 199 I CB -0.315 37.651 38.000 -0.056 0.000 1.067 199 I HN 0.159 nan 8.210 nan 0.000 0.413 200 K N 0.753 121.101 120.400 -0.086 0.000 2.103 200 K HA -0.148 4.173 4.320 0.000 0.000 0.207 200 K C 1.253 177.779 176.600 -0.123 0.000 1.048 200 K CA 1.268 57.504 56.287 -0.086 0.000 0.930 200 K CB -0.227 32.231 32.500 -0.069 0.000 0.716 200 K HN 0.298 nan 8.250 nan 0.000 0.444 201 N N 1.028 119.624 118.700 -0.173 0.000 2.370 201 N HA 0.010 4.751 4.740 0.000 0.000 0.198 201 N C -0.691 174.487 175.510 -0.553 0.000 1.156 201 N CA 0.330 53.202 53.050 -0.296 0.000 0.839 201 N CB 0.498 38.848 38.487 -0.229 0.000 0.989 201 N HN 0.105 nan 8.380 nan 0.000 0.468 202 K N -0.110 120.085 120.400 -0.343 0.000 3.125 202 K HA -0.178 4.142 4.320 0.000 0.000 0.268 202 K C -0.168 176.264 176.600 -0.280 0.000 1.078 202 K CA 0.445 56.577 56.287 -0.259 0.000 0.775 202 K CB -1.387 31.000 32.500 -0.187 0.000 1.253 202 K HN 0.419 nan 8.250 nan 0.000 0.486 203 H N -1.133 117.932 119.070 -0.008 0.000 2.648 203 H HA 0.302 4.858 4.556 0.000 0.000 0.265 203 H C 0.748 176.092 175.328 0.026 0.000 0.961 203 H CA 0.533 56.590 56.048 0.016 0.000 1.185 203 H CB 0.417 30.193 29.762 0.023 0.000 1.449 203 H HN 0.251 nan 8.280 nan 0.000 0.523 204 M N 0.294 119.942 119.600 0.079 0.000 2.644 204 M HA 0.276 4.757 4.480 0.000 0.000 0.273 204 M C -1.070 175.216 176.300 -0.022 0.000 1.253 204 M CA -0.734 54.584 55.300 0.030 0.000 0.852 204 M CB 2.711 35.325 32.600 0.022 0.000 1.708 204 M HN -0.139 nan 8.290 nan 0.000 0.471 205 N N 0.217 118.891 118.700 -0.043 0.000 2.321 205 N HA 0.473 5.213 4.740 0.000 0.000 0.299 205 N C 0.147 175.616 175.510 -0.069 0.000 1.048 205 N CA -0.210 52.810 53.050 -0.050 0.000 0.836 205 N CB 2.060 40.524 38.487 -0.038 0.000 1.269 205 N HN 0.826 nan 8.380 nan 0.000 0.486 206 A N 1.152 123.936 122.820 -0.059 0.000 2.019 206 A HA -0.184 4.136 4.320 0.000 0.000 0.219 206 A C 1.309 178.858 177.584 -0.060 0.000 1.164 206 A CA 1.521 53.521 52.037 -0.062 0.000 0.644 206 A CB -0.251 18.721 19.000 -0.045 0.000 0.805 206 A HN 0.745 nan 8.150 nan 0.000 0.449 207 D N -0.873 119.497 120.400 -0.050 0.000 2.349 207 D HA -0.013 4.627 4.640 0.000 0.000 0.224 207 D C 0.034 176.305 176.300 -0.050 0.000 1.029 207 D CA 0.479 54.455 54.000 -0.041 0.000 0.879 207 D CB -1.108 39.676 40.800 -0.027 0.000 0.906 207 D HN 0.152 nan 8.370 nan 0.000 0.528 208 T N 2.732 117.241 114.554 -0.075 0.000 2.831 208 T HA 0.141 4.492 4.350 0.000 0.000 0.291 208 T C 0.130 174.769 174.700 -0.102 0.000 0.981 208 T CA 0.080 62.126 62.100 -0.090 0.000 1.174 208 T CB 0.649 69.440 68.868 -0.128 0.000 0.929 208 T HN 0.385 nan 8.240 nan 0.000 0.532 209 D N 2.001 122.362 120.400 -0.065 0.000 2.666 209 D HA 0.115 4.755 4.640 0.000 0.000 0.252 209 D C 1.094 177.370 176.300 -0.040 0.000 1.143 209 D CA -0.916 53.059 54.000 -0.041 0.000 1.096 209 D CB 0.219 41.025 40.800 0.010 0.000 1.260 209 D HN 0.333 nan 8.370 nan 0.000 0.633 210 Y N 0.500 120.738 120.300 -0.103 0.000 2.145 210 Y HA -0.204 4.346 4.550 0.000 0.000 0.286 210 Y C 2.721 178.612 175.900 -0.016 0.000 1.145 210 Y CA 3.239 61.286 58.100 -0.088 0.000 1.148 210 Y CB -0.288 38.150 38.460 -0.035 0.000 0.981 210 Y HN 0.456 nan 8.280 nan 0.000 0.507 211 S N -0.180 115.642 115.700 0.204 0.000 2.368 211 S HA -0.221 4.249 4.470 0.000 0.000 0.225 211 S C 2.020 176.646 174.600 0.043 0.000 1.030 211 S CA 1.625 59.911 58.200 0.145 0.000 0.999 211 S CB -1.110 62.168 63.200 0.129 0.000 0.844 211 S HN 0.519 nan 8.310 nan 0.000 0.459 212 I N 2.364 122.944 120.570 0.016 0.000 2.179 212 I HA -0.147 4.023 4.170 0.000 0.000 0.242 212 I C 3.094 179.204 176.117 -0.012 0.000 1.088 212 I CA 1.234 62.535 61.300 0.001 0.000 1.357 212 I CB -0.640 37.354 38.000 -0.010 0.000 1.051 212 I HN 0.446 nan 8.210 nan 0.000 0.409 213 A N 0.159 122.946 122.820 -0.054 0.000 1.873 213 A HA -0.259 4.061 4.320 0.000 0.000 0.215 213 A C 2.306 179.873 177.584 -0.029 0.000 1.186 213 A CA 1.873 53.882 52.037 -0.047 0.000 0.616 213 A CB -0.663 18.277 19.000 -0.100 0.000 0.823 213 A HN 0.491 nan 8.150 nan 0.000 0.442 214 E N -0.068 120.059 120.200 -0.123 0.000 2.058 214 E HA -0.156 4.194 4.350 0.000 0.000 0.194 214 E C 2.124 178.754 176.600 0.050 0.000 0.997 214 E CA 1.227 57.589 56.400 -0.064 0.000 0.801 214 E CB -0.281 29.357 29.700 -0.103 0.000 0.746 214 E HN 0.517 nan 8.360 nan 0.000 0.450 215 A N 1.096 123.939 122.820 0.039 0.000 1.902 215 A HA -0.072 4.248 4.320 0.000 0.000 0.217 215 A C 2.398 180.008 177.584 0.042 0.000 1.181 215 A CA 1.814 53.878 52.037 0.044 0.000 0.623 215 A CB -0.793 18.229 19.000 0.037 0.000 0.818 215 A HN 0.430 nan 8.150 nan 0.000 0.443 216 A N -1.364 121.485 122.820 0.049 0.000 1.902 216 A HA -0.024 4.296 4.320 0.000 0.000 0.217 216 A C 2.063 179.682 177.584 0.058 0.000 1.181 216 A CA 1.583 53.648 52.037 0.046 0.000 0.623 216 A CB -0.670 18.362 19.000 0.053 0.000 0.818 216 A HN 0.634 nan 8.150 nan 0.000 0.443 217 F N 1.411 121.350 119.950 -0.019 0.000 2.113 217 F HA -0.135 4.392 4.527 0.000 0.000 0.297 217 F C 1.795 177.580 175.800 -0.025 0.000 1.103 217 F CA 1.934 59.923 58.000 -0.018 0.000 1.248 217 F CB -0.159 38.824 39.000 -0.028 0.000 0.999 217 F HN 0.216 nan 8.300 nan 0.000 0.475 218 N N 0.437 119.180 118.700 0.072 0.000 2.396 218 N HA -0.090 4.650 4.740 0.000 0.000 0.180 218 N C 1.161 176.628 175.510 -0.071 0.000 1.028 218 N CA 0.969 54.015 53.050 -0.007 0.000 0.893 218 N CB -0.311 38.214 38.487 0.064 0.000 0.967 218 N HN 0.364 nan 8.380 nan 0.000 0.440 219 K N -0.292 120.070 120.400 -0.063 0.000 2.417 219 K HA 0.190 4.510 4.320 0.000 0.000 0.196 219 K C 0.618 177.160 176.600 -0.096 0.000 1.023 219 K CA 0.199 56.450 56.287 -0.059 0.000 1.122 219 K CB 0.360 32.844 32.500 -0.026 0.000 0.850 219 K HN 0.143 nan 8.250 nan 0.000 0.521 220 G N 1.991 110.684 108.800 -0.179 0.000 2.160 220 G HA2 -0.309 3.651 3.960 0.000 0.000 0.251 220 G HA3 -0.309 3.651 3.960 0.000 0.000 0.251 220 G C 0.433 175.256 174.900 -0.127 0.000 1.008 220 G CA 0.590 45.567 45.100 -0.205 0.000 0.724 220 G HN 0.480 nan 8.290 nan 0.000 0.514 221 E N -1.025 119.124 120.200 -0.086 0.000 2.318 221 E HA 0.149 4.499 4.350 0.000 0.000 0.193 221 E C 1.203 177.799 176.600 -0.007 0.000 0.998 221 E CA 1.026 57.407 56.400 -0.033 0.000 0.859 221 E CB 0.395 30.088 29.700 -0.011 0.000 0.812 221 E HN 0.365 nan 8.360 nan 0.000 0.492 222 T N -1.649 112.905 114.554 0.000 0.000 2.906 222 T HA 0.510 4.860 4.350 0.000 0.000 0.295 222 T C 0.174 174.925 174.700 0.085 0.000 1.061 222 T CA -0.213 61.929 62.100 0.070 0.000 1.000 222 T CB 1.735 70.683 68.868 0.133 0.000 1.103 222 T HN -0.040 nan 8.240 nan 0.000 0.486 223 A N 3.429 126.332 122.820 0.138 0.000 2.021 223 A HA 0.484 4.804 4.320 0.000 0.000 0.216 223 A C 0.744 178.562 177.584 0.390 0.000 1.163 223 A CA 0.600 52.742 52.037 0.175 0.000 0.676 223 A CB -0.156 18.919 19.000 0.126 0.000 0.818 223 A HN 0.732 nan 8.150 nan 0.000 0.453 224 M N -2.148 117.685 119.600 0.388 0.000 2.569 224 M HA 0.471 4.951 4.480 0.000 0.000 0.279 224 M C -0.640 175.759 176.300 0.164 0.000 1.253 224 M CA -0.273 55.207 55.300 0.300 0.000 0.867 224 M CB 2.471 35.147 32.600 0.125 0.000 1.727 224 M HN 0.055 nan 8.290 nan 0.000 0.467 225 T N 0.778 115.258 114.554 -0.124 0.000 2.787 225 T HA 0.810 5.160 4.350 0.000 0.000 0.297 225 T C -1.973 172.651 174.700 -0.126 0.000 1.221 225 T CA -0.550 61.480 62.100 -0.116 0.000 1.006 225 T CB 1.512 70.214 68.868 -0.277 0.000 1.328 225 T HN 0.584 nan 8.240 nan 0.000 0.509 226 I N 3.246 123.806 120.570 -0.017 0.000 2.447 226 I HA 0.550 4.720 4.170 0.000 0.000 0.287 226 I C -0.372 175.847 176.117 0.169 0.000 1.023 226 I CA -0.740 60.555 61.300 -0.009 0.000 1.083 226 I CB 1.777 39.691 38.000 -0.143 0.000 1.245 226 I HN 0.496 nan 8.210 nan 0.000 0.434 227 N N 2.829 121.570 118.700 0.068 0.000 3.116 227 N HA 0.500 5.240 4.740 0.000 0.000 0.244 227 N C -0.853 174.507 175.510 -0.250 0.000 1.485 227 N CA -0.339 52.764 53.050 0.089 0.000 0.884 227 N CB 2.375 40.856 38.487 -0.010 0.000 1.415 227 N HN 0.646 nan 8.380 nan 0.000 0.524 228 G N 0.112 108.425 108.800 -0.813 0.000 2.531 228 G HA2 0.437 4.397 3.960 0.000 0.000 0.313 228 G HA3 0.437 4.397 3.960 0.000 0.000 0.313 228 G C -1.859 172.012 174.900 -1.715 0.000 1.238 228 G CA -0.994 43.182 45.100 -1.540 0.000 0.994 228 G HN 0.343 nan 8.290 nan 0.000 0.493 229 P HA -0.106 nan 4.420 nan 0.000 0.218 229 P C 1.423 177.849 177.300 -1.457 0.000 1.148 229 P CA 1.657 63.495 63.100 -2.102 0.000 0.822 229 P CB -0.025 30.924 31.700 -1.251 0.000 0.784 230 W N 0.092 121.065 121.300 -0.546 0.000 2.364 230 W HA -0.050 4.610 4.660 0.000 0.000 0.281 230 W C 1.906 178.304 176.519 -0.201 0.000 1.219 230 W CA 1.005 58.174 57.345 -0.293 0.000 1.220 230 W CB -2.011 27.346 29.460 -0.171 0.000 1.127 230 W HN -0.138 nan 8.180 nan 0.000 0.556 231 A N 0.294 122.824 122.820 -0.483 0.000 2.119 231 A HA -0.021 4.299 4.320 0.000 0.000 0.217 231 A C 1.589 179.144 177.584 -0.048 0.000 1.153 231 A CA 0.997 52.954 52.037 -0.132 0.000 0.692 231 A CB -1.203 17.689 19.000 -0.180 0.000 0.799 231 A HN 0.457 nan 8.150 nan 0.000 0.458 232 W N 1.117 122.345 121.300 -0.120 0.000 2.402 232 W HA -0.134 4.526 4.660 0.000 0.000 0.286 232 W C 2.603 179.087 176.519 -0.058 0.000 1.221 232 W CA 1.096 58.366 57.345 -0.124 0.000 1.257 232 W CB -1.553 27.913 29.460 0.012 0.000 1.120 232 W HN 0.551 nan 8.180 nan 0.000 0.551 233 S N 0.604 116.417 115.700 0.188 0.000 2.383 233 S HA -0.178 4.292 4.470 0.000 0.000 0.227 233 S C 1.599 176.252 174.600 0.088 0.000 1.026 233 S CA 1.300 59.582 58.200 0.137 0.000 0.981 233 S CB -0.766 62.493 63.200 0.099 0.000 0.818 233 S HN 0.126 nan 8.310 nan 0.000 0.472 234 N N 2.003 120.746 118.700 0.072 0.000 2.244 234 N HA 0.122 4.862 4.740 0.000 0.000 0.183 234 N C 1.639 177.172 175.510 0.039 0.000 1.016 234 N CA 1.227 54.312 53.050 0.059 0.000 0.866 234 N CB -0.510 38.023 38.487 0.076 0.000 0.980 234 N HN 0.541 nan 8.380 nan 0.000 0.430 235 I N 0.761 121.327 120.570 -0.005 0.000 2.286 235 I HA -0.188 3.982 4.170 0.000 0.000 0.245 235 I C 1.446 177.565 176.117 0.004 0.000 1.104 235 I CA 0.893 62.143 61.300 -0.083 0.000 1.397 235 I CB -0.241 37.491 38.000 -0.447 0.000 1.072 235 I HN -0.061 nan 8.210 nan 0.000 0.417 236 D N 0.908 121.357 120.400 0.081 0.000 2.116 236 D HA -0.168 4.472 4.640 0.000 0.000 0.193 236 D C 2.207 178.565 176.300 0.096 0.000 0.998 236 D CA 1.782 55.878 54.000 0.159 0.000 0.836 236 D CB -0.499 40.401 40.800 0.167 0.000 0.951 236 D HN 0.255 nan 8.370 nan 0.000 0.449 237 T N 0.153 114.748 114.554 0.069 0.000 2.833 237 T HA -0.131 4.220 4.350 0.000 0.000 0.269 237 T C 2.028 176.751 174.700 0.039 0.000 1.054 237 T CA 1.549 63.678 62.100 0.049 0.000 1.135 237 T CB -0.227 68.666 68.868 0.042 0.000 0.869 237 T HN 0.237 nan 8.240 nan 0.000 0.466 238 S N 0.795 116.517 115.700 0.036 0.000 2.481 238 S HA -0.043 4.427 4.470 0.000 0.000 0.231 238 S C 1.042 175.651 174.600 0.015 0.000 0.996 238 S CA 0.486 58.697 58.200 0.018 0.000 0.942 238 S CB -0.210 62.993 63.200 0.006 0.000 0.768 238 S HN 0.326 nan 8.310 nan 0.000 0.520 239 K N -0.442 119.981 120.400 0.040 0.000 3.472 239 K HA -0.115 4.205 4.320 0.000 0.000 0.315 239 K C -0.084 176.534 176.600 0.029 0.000 1.320 239 K CA 0.780 57.090 56.287 0.038 0.000 0.962 239 K CB -2.975 29.535 32.500 0.016 0.000 1.251 239 K HN 0.484 nan 8.250 nan 0.000 0.443 240 V N 2.329 122.256 119.914 0.021 0.000 2.694 240 V HA -0.041 4.079 4.120 0.000 0.000 0.306 240 V C 1.101 177.250 176.094 0.092 0.000 1.054 240 V CA -0.156 62.137 62.300 -0.013 0.000 1.161 240 V CB 0.775 32.523 31.823 -0.125 0.000 0.916 240 V HN 0.231 nan 8.190 nan 0.000 0.490 241 N N 4.809 123.522 118.700 0.021 0.000 2.439 241 N HA 0.205 4.945 4.740 0.000 0.000 0.243 241 N C -0.839 174.670 175.510 -0.001 0.000 1.088 241 N CA -0.266 52.781 53.050 -0.005 0.000 0.940 241 N CB 0.061 38.513 38.487 -0.058 0.000 1.180 241 N HN 0.584 nan 8.380 nan 0.000 0.505 242 Y N 0.625 120.846 120.300 -0.132 0.000 2.549 242 Y HA 0.883 5.433 4.550 0.000 0.000 0.339 242 Y C 0.271 175.954 175.900 -0.361 0.000 1.053 242 Y CA -1.559 56.432 58.100 -0.181 0.000 1.105 242 Y CB 0.790 39.280 38.460 0.049 0.000 1.258 242 Y HN 0.292 nan 8.280 nan 0.000 0.478 243 G N 0.548 108.983 108.800 -0.607 0.000 2.498 243 G HA2 0.596 4.556 3.960 0.000 0.000 0.312 243 G HA3 0.596 4.556 3.960 0.000 0.000 0.312 243 G C -2.034 172.764 174.900 -0.170 0.000 1.230 243 G CA -1.157 43.586 45.100 -0.595 0.000 0.968 243 G HN 0.674 nan 8.290 nan 0.000 0.481 244 V N 0.529 120.389 119.914 -0.090 0.000 2.444 244 V HA 0.757 4.877 4.120 0.000 0.000 0.294 244 V C 0.218 176.342 176.094 0.050 0.000 1.022 244 V CA -0.442 61.856 62.300 -0.002 0.000 0.850 244 V CB 1.190 32.909 31.823 -0.174 0.000 0.992 244 V HN 0.937 nan 8.190 nan 0.000 0.426 245 T N 2.647 117.256 114.554 0.092 0.000 2.778 245 T HA 0.506 4.856 4.350 0.000 0.000 0.293 245 T C -0.847 173.850 174.700 -0.006 0.000 1.144 245 T CA -0.322 61.802 62.100 0.040 0.000 1.010 245 T CB 1.989 70.875 68.868 0.031 0.000 1.325 245 T HN 0.529 nan 8.240 nan 0.000 0.515 246 V N 3.075 122.968 119.914 -0.034 0.000 2.763 246 V HA 0.328 4.449 4.120 0.000 0.000 0.306 246 V C 0.269 176.315 176.094 -0.080 0.000 1.059 246 V CA 0.062 62.336 62.300 -0.043 0.000 1.138 246 V CB -0.122 31.674 31.823 -0.044 0.000 0.940 246 V HN 0.715 nan 8.190 nan 0.000 0.489 247 L N 8.166 129.348 121.223 -0.068 0.000 2.467 247 L HA 0.279 4.619 4.340 0.000 0.000 0.270 247 L C -1.929 174.861 176.870 -0.132 0.000 1.205 247 L CA -1.351 53.425 54.840 -0.107 0.000 0.828 247 L CB 0.251 42.291 42.059 -0.032 0.000 1.101 247 L HN 0.561 nan 8.230 nan 0.000 0.479 248 P HA 0.088 nan 4.420 nan 0.000 0.272 248 P C -0.664 176.644 177.300 0.014 0.000 1.223 248 P CA -0.474 62.462 63.100 -0.274 0.000 0.784 248 P CB 0.480 31.763 31.700 -0.694 0.000 0.923 249 T N -0.989 113.600 114.554 0.058 0.000 2.882 249 T HA 0.517 4.867 4.350 0.000 0.000 0.287 249 T C -0.706 174.174 174.700 0.300 0.000 1.014 249 T CA -0.325 61.859 62.100 0.139 0.000 1.049 249 T CB 0.187 69.079 68.868 0.039 0.000 1.001 249 T HN 0.214 nan 8.240 nan 0.000 0.525 250 F N 1.505 121.478 119.950 0.038 0.000 2.539 250 F HA 0.486 5.013 4.527 0.000 0.000 0.318 250 F C 0.470 176.200 175.800 -0.116 0.000 1.135 250 F CA -1.418 56.524 58.000 -0.096 0.000 0.915 250 F CB 1.343 40.175 39.000 -0.280 0.000 1.176 250 F HN 0.889 nan 8.300 nan 0.000 0.440 251 K N 4.459 124.409 120.400 -0.750 0.000 3.035 251 K HA -0.203 4.117 4.320 0.000 0.000 0.262 251 K C 0.911 177.341 176.600 -0.282 0.000 1.024 251 K CA 0.928 56.858 56.287 -0.596 0.000 0.748 251 K CB -1.621 30.389 32.500 -0.816 0.000 1.247 251 K HN 1.446 nan 8.250 nan 0.000 0.482 252 G N -0.393 108.305 108.800 -0.170 0.000 2.179 252 G HA2 -0.347 3.613 3.960 0.000 0.000 0.260 252 G HA3 -0.347 3.613 3.960 0.000 0.000 0.260 252 G C -0.114 174.747 174.900 -0.065 0.000 0.977 252 G CA 0.754 45.797 45.100 -0.094 0.000 0.641 252 G HN 0.440 nan 8.290 nan 0.000 0.533 253 Q N 0.354 120.115 119.800 -0.064 0.000 2.309 253 Q HA 0.481 4.821 4.340 0.000 0.000 0.264 253 Q C -2.591 173.418 176.000 0.015 0.000 1.008 253 Q CA -2.229 53.556 55.803 -0.030 0.000 0.853 253 Q CB 2.183 30.894 28.738 -0.045 0.000 1.314 253 Q HN 0.105 nan 8.270 nan 0.000 0.448 254 P HA -0.043 nan 4.420 nan 0.000 0.266 254 P C -0.788 176.536 177.300 0.039 0.000 1.195 254 P CA 0.290 63.405 63.100 0.026 0.000 0.768 254 P CB 0.605 32.310 31.700 0.009 0.000 0.838 255 S N 2.363 118.107 115.700 0.073 0.000 2.562 255 S HA 0.117 4.588 4.470 0.000 0.000 0.281 255 S C 0.277 174.878 174.600 0.002 0.000 1.333 255 S CA -0.100 58.138 58.200 0.064 0.000 1.052 255 S CB -0.038 63.259 63.200 0.161 0.000 0.884 255 S HN 0.269 nan 8.310 nan 0.000 0.506 256 K N 3.495 123.861 120.400 -0.057 0.000 2.540 256 K HA 0.284 4.604 4.320 0.000 0.000 0.218 256 K C -2.665 173.911 176.600 -0.041 0.000 1.017 256 K CA -1.729 54.523 56.287 -0.059 0.000 1.029 256 K CB 1.156 33.598 32.500 -0.096 0.000 1.348 256 K HN 0.385 nan 8.250 nan 0.000 0.508 257 P HA 0.065 nan 4.420 nan 0.000 0.275 257 P C -0.532 176.866 177.300 0.163 0.000 1.228 257 P CA -0.360 62.775 63.100 0.058 0.000 0.786 257 P CB 0.545 32.241 31.700 -0.006 0.000 0.927 258 F N 1.241 121.336 119.950 0.241 0.000 2.456 258 F HA 0.100 4.627 4.527 0.000 0.000 0.358 258 F C 0.649 176.585 175.800 0.225 0.000 1.095 258 F CA -0.159 57.997 58.000 0.261 0.000 1.216 258 F CB 0.448 39.658 39.000 0.349 0.000 1.125 258 F HN -0.014 nan 8.300 nan 0.000 0.549 259 V N 3.717 123.902 119.914 0.452 0.000 2.439 259 V HA 0.660 4.780 4.120 0.000 0.000 0.282 259 V C 0.462 176.785 176.094 0.382 0.000 1.039 259 V CA -0.603 61.889 62.300 0.320 0.000 0.913 259 V CB 1.105 33.021 31.823 0.155 0.000 0.983 259 V HN 0.868 nan 8.190 nan 0.000 0.460 260 G N 2.941 111.952 108.800 0.351 0.000 2.482 260 G HA2 0.604 4.564 3.960 0.000 0.000 0.317 260 G HA3 0.604 4.564 3.960 0.000 0.000 0.317 260 G C -1.280 173.797 174.900 0.296 0.000 1.241 260 G CA -0.516 44.782 45.100 0.329 0.000 0.967 260 G HN 0.522 nan 8.290 nan 0.000 0.482 261 V N 3.020 123.168 119.914 0.389 0.000 2.313 261 V HA 0.226 4.346 4.120 0.000 0.000 0.278 261 V C 0.176 176.309 176.094 0.065 0.000 1.017 261 V CA -0.726 61.677 62.300 0.172 0.000 0.823 261 V CB 0.971 32.810 31.823 0.028 0.000 1.010 261 V HN 0.718 nan 8.190 nan 0.000 0.443 262 L N 5.816 127.049 121.223 0.018 0.000 2.499 262 L HA 0.344 4.684 4.340 0.000 0.000 0.273 262 L C 0.328 177.196 176.870 -0.004 0.000 1.195 262 L CA 1.410 56.226 54.840 -0.041 0.000 0.882 262 L CB 0.631 42.699 42.059 0.016 0.000 1.133 262 L HN 0.728 nan 8.230 nan 0.000 0.483 263 S N 3.019 118.677 115.700 -0.069 0.000 2.588 263 S HA 0.889 5.359 4.470 0.000 0.000 0.275 263 S C -1.020 173.574 174.600 -0.011 0.000 1.130 263 S CA -0.326 57.850 58.200 -0.040 0.000 0.855 263 S CB 1.857 64.954 63.200 -0.171 0.000 1.116 263 S HN 0.913 nan 8.310 nan 0.000 0.472 264 A N 1.243 124.053 122.820 -0.016 0.000 2.310 264 A HA 0.779 5.099 4.320 0.000 0.000 0.304 264 A C 0.154 177.766 177.584 0.048 0.000 1.231 264 A CA -0.558 51.286 52.037 -0.322 0.000 0.799 264 A CB 0.458 18.989 19.000 -0.782 0.000 1.162 264 A HN 0.910 nan 8.150 nan 0.000 0.486 265 G N 1.149 109.933 108.800 -0.026 0.000 2.410 265 G HA2 0.583 4.544 3.960 0.000 0.000 0.330 265 G HA3 0.583 4.544 3.960 0.000 0.000 0.330 265 G C -0.529 174.269 174.900 -0.171 0.000 1.142 265 G CA -0.614 44.368 45.100 -0.197 0.000 0.902 265 G HN 0.676 nan 8.290 nan 0.000 0.491 266 I N 1.692 122.209 120.570 -0.088 0.000 2.321 266 I HA 0.119 4.289 4.170 0.000 0.000 0.291 266 I C 0.014 176.099 176.117 -0.052 0.000 0.998 266 I CA -0.949 60.323 61.300 -0.048 0.000 1.227 266 I CB 1.535 39.549 38.000 0.024 0.000 1.368 266 I HN 0.337 nan 8.210 nan 0.000 0.466 267 N N 4.757 123.435 118.700 -0.037 0.000 2.411 267 N HA 0.017 4.757 4.740 0.000 0.000 0.265 267 N C 0.892 176.385 175.510 -0.027 0.000 1.266 267 N CA 0.307 53.364 53.050 0.012 0.000 0.889 267 N CB 1.477 39.957 38.487 -0.013 0.000 1.069 267 N HN 0.786 nan 8.380 nan 0.000 0.476 268 A N 3.920 126.723 122.820 -0.028 0.000 2.076 268 A HA -0.073 4.247 4.320 0.000 0.000 0.220 268 A C 1.799 179.353 177.584 -0.050 0.000 1.160 268 A CA 1.748 53.764 52.037 -0.035 0.000 0.653 268 A CB -0.413 18.567 19.000 -0.033 0.000 0.801 268 A HN 0.749 nan 8.150 nan 0.000 0.455 269 A N -0.787 121.987 122.820 -0.077 0.000 2.251 269 A HA 0.348 4.668 4.320 0.000 0.000 0.209 269 A C 1.316 178.856 177.584 -0.073 0.000 1.187 269 A CA 0.654 52.641 52.037 -0.083 0.000 0.823 269 A CB -0.445 18.485 19.000 -0.118 0.000 0.846 269 A HN 0.416 nan 8.150 nan 0.000 0.486 270 S N 1.183 116.844 115.700 -0.065 0.000 2.533 270 S HA 0.282 4.752 4.470 0.000 0.000 0.282 270 S C -1.340 173.236 174.600 -0.039 0.000 1.304 270 S CA -0.935 57.230 58.200 -0.058 0.000 1.063 270 S CB 0.764 63.932 63.200 -0.054 0.000 0.881 270 S HN 0.314 nan 8.310 nan 0.000 0.493 271 P HA 0.164 nan 4.420 nan 0.000 0.257 271 P C -0.396 176.897 177.300 -0.010 0.000 1.281 271 P CA 0.132 63.219 63.100 -0.022 0.000 0.826 271 P CB -0.006 31.680 31.700 -0.024 0.000 1.237 272 N N 0.347 119.040 118.700 -0.012 0.000 2.480 272 N HA 0.126 4.866 4.740 0.000 0.000 0.281 272 N C 0.957 176.475 175.510 0.014 0.000 1.381 272 N CA -0.247 52.806 53.050 0.005 0.000 0.903 272 N CB 0.600 39.086 38.487 -0.002 0.000 1.274 272 N HN 0.183 nan 8.380 nan 0.000 0.505 273 K N 0.766 121.174 120.400 0.014 0.000 2.097 273 K HA -0.062 4.258 4.320 0.000 0.000 0.206 273 K C 1.290 177.920 176.600 0.050 0.000 1.049 273 K CA 0.926 57.229 56.287 0.027 0.000 0.933 273 K CB 0.307 32.821 32.500 0.023 0.000 0.717 273 K HN 0.141 nan 8.250 nan 0.000 0.442 274 E N 1.030 121.262 120.200 0.053 0.000 2.072 274 E HA -0.129 4.221 4.350 0.000 0.000 0.191 274 E C 2.158 178.819 176.600 0.101 0.000 0.985 274 E CA 0.869 57.311 56.400 0.070 0.000 0.801 274 E CB -0.150 29.585 29.700 0.060 0.000 0.750 274 E HN 0.298 nan 8.360 nan 0.000 0.452 275 L N 0.559 121.852 121.223 0.117 0.000 2.046 275 L HA -0.156 4.184 4.340 0.000 0.000 0.208 275 L C 2.570 179.516 176.870 0.128 0.000 1.077 275 L CA 1.151 56.118 54.840 0.211 0.000 0.747 275 L CB -0.511 41.683 42.059 0.226 0.000 0.896 275 L HN 0.060 nan 8.230 nan 0.000 0.432 276 A N 0.205 123.049 122.820 0.039 0.000 1.902 276 A HA -0.265 4.055 4.320 0.000 0.000 0.217 276 A C 2.393 179.990 177.584 0.021 0.000 1.181 276 A CA 2.038 54.067 52.037 -0.013 0.000 0.623 276 A CB -0.482 18.512 19.000 -0.010 0.000 0.818 276 A HN 0.363 nan 8.150 nan 0.000 0.443 277 K N -0.111 120.319 120.400 0.050 0.000 2.032 277 K HA -0.241 4.080 4.320 0.000 0.000 0.209 277 K C 2.067 178.631 176.600 -0.059 0.000 1.048 277 K CA 1.883 58.183 56.287 0.023 0.000 0.927 277 K CB -0.235 32.326 32.500 0.100 0.000 0.712 277 K HN 0.613 nan 8.250 nan 0.000 0.441 278 E N -0.350 119.888 120.200 0.063 0.000 2.077 278 E HA -0.216 4.134 4.350 0.000 0.000 0.193 278 E C 1.899 178.617 176.600 0.196 0.000 0.989 278 E CA 1.135 57.628 56.400 0.156 0.000 0.800 278 E CB -0.254 29.628 29.700 0.303 0.000 0.746 278 E HN 0.399 nan 8.360 nan 0.000 0.452 279 F N 1.314 121.175 119.950 -0.147 0.000 2.069 279 F HA -0.227 4.300 4.527 0.000 0.000 0.298 279 F C 1.883 177.591 175.800 -0.153 0.000 1.113 279 F CA 1.665 59.404 58.000 -0.436 0.000 1.214 279 F CB -0.258 38.165 39.000 -0.963 0.000 0.978 279 F HN 0.011 nan 8.300 nan 0.000 0.474 280 L N -0.061 121.027 121.223 -0.226 0.000 2.027 280 L HA -0.187 4.153 4.340 0.000 0.000 0.206 280 L C 2.464 179.062 176.870 -0.453 0.000 1.074 280 L CA 1.798 56.401 54.840 -0.394 0.000 0.745 280 L CB -0.796 40.932 42.059 -0.552 0.000 0.898 280 L HN 0.188 nan 8.230 nan 0.000 0.433 281 E N 0.100 119.978 120.200 -0.537 0.000 2.072 281 E HA -0.144 4.206 4.350 0.000 0.000 0.190 281 E C 1.413 177.887 176.600 -0.211 0.000 0.982 281 E CA 1.363 57.407 56.400 -0.594 0.000 0.803 281 E CB -0.057 29.127 29.700 -0.860 0.000 0.755 281 E HN 0.592 nan 8.360 nan 0.000 0.453 282 N N -1.438 117.186 118.700 -0.126 0.000 2.250 282 N HA 0.058 4.798 4.740 0.000 0.000 0.190 282 N C 0.535 175.809 175.510 -0.393 0.000 1.116 282 N CA 0.165 53.124 53.050 -0.153 0.000 0.881 282 N CB 0.482 38.921 38.487 -0.081 0.000 1.006 282 N HN 0.068 nan 8.380 nan 0.000 0.491 283 Y N -0.572 119.613 120.300 -0.192 0.000 2.697 283 Y HA 0.269 4.819 4.550 0.000 0.000 0.268 283 Y C 1.645 177.346 175.900 -0.333 0.000 1.092 283 Y CA -0.315 57.643 58.100 -0.236 0.000 1.304 283 Y CB -0.399 37.908 38.460 -0.255 0.000 1.446 283 Y HN -0.096 nan 8.280 nan 0.000 0.491 284 L N 0.381 121.372 121.223 -0.387 0.000 2.023 284 L HA 0.036 4.377 4.340 0.000 0.000 0.205 284 L C 0.863 177.665 176.870 -0.113 0.000 1.073 284 L CA 1.833 56.501 54.840 -0.287 0.000 0.745 284 L CB -0.630 41.240 42.059 -0.314 0.000 0.900 284 L HN 0.147 nan 8.230 nan 0.000 0.435 285 L N 1.294 122.486 121.223 -0.051 0.000 2.672 285 L HA 0.171 4.512 4.340 0.000 0.000 0.238 285 L C -0.042 176.862 176.870 0.057 0.000 1.392 285 L CA -0.107 54.773 54.840 0.067 0.000 1.238 285 L CB -1.312 40.901 42.059 0.256 0.000 1.548 285 L HN 0.407 nan 8.230 nan 0.000 0.423 286 T N -6.469 108.061 114.554 -0.039 0.000 2.916 286 T HA 0.288 4.638 4.350 0.000 0.000 0.292 286 T C 0.645 175.262 174.700 -0.138 0.000 1.064 286 T CA -0.878 61.183 62.100 -0.065 0.000 1.011 286 T CB 2.094 70.905 68.868 -0.096 0.000 1.152 286 T HN -0.037 nan 8.240 nan 0.000 0.510 287 D N 0.697 121.020 120.400 -0.129 0.000 2.123 287 D HA -0.088 4.552 4.640 0.000 0.000 0.196 287 D C 1.729 177.813 176.300 -0.361 0.000 0.992 287 D CA 1.536 55.394 54.000 -0.237 0.000 0.833 287 D CB -0.010 40.756 40.800 -0.057 0.000 0.954 287 D HN 0.721 nan 8.370 nan 0.000 0.455 288 E N 0.014 120.097 120.200 -0.196 0.000 2.107 288 E HA -0.001 4.349 4.350 0.000 0.000 0.191 288 E C 2.167 178.673 176.600 -0.157 0.000 0.982 288 E CA 1.060 57.370 56.400 -0.150 0.000 0.809 288 E CB -0.568 29.085 29.700 -0.079 0.000 0.756 288 E HN 0.298 nan 8.360 nan 0.000 0.459 289 G N 0.666 109.375 108.800 -0.152 0.000 2.414 289 G HA2 -0.212 3.748 3.960 0.000 0.000 0.215 289 G HA3 -0.212 3.748 3.960 0.000 0.000 0.215 289 G C 1.518 176.331 174.900 -0.146 0.000 1.188 289 G CA 0.531 45.560 45.100 -0.118 0.000 0.783 289 G HN 0.144 nan 8.290 nan 0.000 0.537 290 L N 0.270 121.352 121.223 -0.235 0.000 2.141 290 L HA -0.024 4.316 4.340 0.000 0.000 0.209 290 L C 2.740 179.436 176.870 -0.290 0.000 1.094 290 L CA 1.360 56.062 54.840 -0.229 0.000 0.763 290 L CB -0.375 41.546 42.059 -0.231 0.000 0.908 290 L HN 0.399 nan 8.230 nan 0.000 0.437 291 E N 0.725 120.607 120.200 -0.531 0.000 2.058 291 E HA -0.267 4.083 4.350 0.000 0.000 0.194 291 E C 2.225 178.797 176.600 -0.045 0.000 0.997 291 E CA 1.377 57.627 56.400 -0.250 0.000 0.801 291 E CB 0.001 29.574 29.700 -0.213 0.000 0.746 291 E HN 0.443 nan 8.360 nan 0.000 0.450 292 A N 0.469 123.251 122.820 -0.063 0.000 1.902 292 A HA -0.145 4.175 4.320 0.000 0.000 0.217 292 A C 2.395 179.978 177.584 -0.002 0.000 1.181 292 A CA 1.631 53.660 52.037 -0.013 0.000 0.623 292 A CB -0.619 18.378 19.000 -0.004 0.000 0.818 292 A HN 0.240 nan 8.150 nan 0.000 0.443 293 V N 0.359 120.267 119.914 -0.010 0.000 2.323 293 V HA -0.219 3.902 4.120 0.000 0.000 0.244 293 V C 2.366 178.474 176.094 0.023 0.000 1.041 293 V CA 2.209 64.506 62.300 -0.006 0.000 1.025 293 V CB -1.118 30.699 31.823 -0.010 0.000 0.656 293 V HN 0.710 nan 8.190 nan 0.000 0.451 294 N N 0.275 119.018 118.700 0.072 0.000 2.149 294 N HA -0.186 4.554 4.740 0.000 0.000 0.188 294 N C 1.771 177.350 175.510 0.114 0.000 1.019 294 N CA 1.395 54.522 53.050 0.128 0.000 0.857 294 N CB -0.155 38.489 38.487 0.262 0.000 0.997 294 N HN 0.427 nan 8.380 nan 0.000 0.426 295 K N -0.350 120.108 120.400 0.097 0.000 2.148 295 K HA -0.128 4.192 4.320 0.000 0.000 0.204 295 K C 1.261 177.891 176.600 0.049 0.000 1.050 295 K CA 1.151 57.487 56.287 0.082 0.000 0.942 295 K CB -0.082 32.459 32.500 0.069 0.000 0.724 295 K HN 0.293 nan 8.250 nan 0.000 0.446 296 D N 0.699 121.109 120.400 0.017 0.000 2.084 296 D HA -0.059 4.581 4.640 0.000 0.000 0.199 296 D C -0.062 176.227 176.300 -0.020 0.000 0.981 296 D CA 1.335 55.318 54.000 -0.028 0.000 0.841 296 D CB 0.420 41.172 40.800 -0.079 0.000 0.997 296 D HN -0.173 nan 8.370 nan 0.000 0.454 297 K N 0.448 120.841 120.400 -0.011 0.000 2.507 297 K HA 0.393 4.713 4.320 0.000 0.000 0.251 297 K C -2.669 173.954 176.600 0.039 0.000 0.943 297 K CA -2.112 54.186 56.287 0.019 0.000 0.794 297 K CB 1.999 34.504 32.500 0.008 0.000 1.188 297 K HN -0.017 nan 8.250 nan 0.000 0.428 298 P HA 0.095 nan 4.420 nan 0.000 0.265 298 P C 0.619 177.906 177.300 -0.021 0.000 1.193 298 P CA 0.018 63.127 63.100 0.015 0.000 0.765 298 P CB 0.610 32.297 31.700 -0.021 0.000 0.823 299 L N 1.721 122.972 121.223 0.046 0.000 2.375 299 L HA 0.189 4.530 4.340 0.000 0.000 0.215 299 L C 1.487 178.389 176.870 0.054 0.000 1.108 299 L CA 1.141 56.025 54.840 0.074 0.000 0.830 299 L CB -0.688 41.440 42.059 0.116 0.000 0.959 299 L HN 0.748 nan 8.230 nan 0.000 0.457 300 G N -0.253 108.552 108.800 0.008 0.000 2.418 300 G HA2 -0.114 3.846 3.960 0.000 0.000 0.206 300 G HA3 -0.114 3.846 3.960 0.000 0.000 0.206 300 G C -0.507 174.444 174.900 0.085 0.000 1.202 300 G CA -0.390 44.727 45.100 0.029 0.000 1.061 300 G HN 0.318 nan 8.290 nan 0.000 0.563 301 A N 0.467 123.333 122.820 0.077 0.000 2.310 301 A HA 0.706 5.027 4.320 0.000 0.000 0.300 301 A C 0.914 178.549 177.584 0.085 0.000 1.269 301 A CA 0.542 52.608 52.037 0.047 0.000 0.909 301 A CB -0.191 18.793 19.000 -0.028 0.000 1.144 301 A HN 2.281 nan 8.150 nan 0.000 0.540 302 V N 0.787 120.775 119.914 0.123 0.000 2.924 302 V HA 0.494 4.614 4.120 0.000 0.000 0.305 302 V C 1.229 177.448 176.094 0.208 0.000 1.073 302 V CA 0.268 62.670 62.300 0.170 0.000 1.098 302 V CB 0.612 32.577 31.823 0.237 0.000 1.000 302 V HN 1.092 nan 8.190 nan 0.000 0.484 303 A N 3.373 126.287 122.820 0.157 0.000 2.066 303 A HA 0.174 4.494 4.320 0.000 0.000 0.218 303 A C 1.146 178.739 177.584 0.016 0.000 1.157 303 A CA 0.661 52.780 52.037 0.137 0.000 0.670 303 A CB -0.466 18.523 19.000 -0.019 0.000 0.804 303 A HN 1.025 nan 8.150 nan 0.000 0.453 304 L N 0.699 121.930 121.223 0.014 0.000 2.325 304 L HA 0.239 4.579 4.340 0.000 0.000 0.284 304 L C 0.985 177.792 176.870 -0.105 0.000 1.089 304 L CA 0.009 54.803 54.840 -0.076 0.000 0.836 304 L CB 0.423 42.487 42.059 0.008 0.000 1.184 304 L HN 0.245 nan 8.230 nan 0.000 0.444 305 K N 1.543 121.722 120.400 -0.369 0.000 2.044 305 K HA -0.210 4.110 4.320 0.000 0.000 0.210 305 K C 2.027 178.571 176.600 -0.093 0.000 1.049 305 K CA 1.878 57.913 56.287 -0.421 0.000 0.927 305 K CB -0.249 31.928 32.500 -0.538 0.000 0.713 305 K HN 0.892 nan 8.250 nan 0.000 0.443 306 S N 0.354 116.022 115.700 -0.053 0.000 2.370 306 S HA -0.235 4.235 4.470 0.000 0.000 0.226 306 S C 2.071 176.736 174.600 0.109 0.000 1.033 306 S CA 1.168 59.382 58.200 0.024 0.000 1.011 306 S CB -0.584 62.631 63.200 0.023 0.000 0.852 306 S HN 0.368 nan 8.310 nan 0.000 0.457 307 Y N 2.177 122.470 120.300 -0.012 0.000 2.314 307 Y HA 0.174 4.724 4.550 0.000 0.000 0.294 307 Y C 2.487 178.413 175.900 0.043 0.000 1.119 307 Y CA 1.260 59.369 58.100 0.016 0.000 1.179 307 Y CB -0.538 37.932 38.460 0.018 0.000 1.025 307 Y HN 0.314 nan 8.280 nan 0.000 0.541 308 E N 0.827 121.054 120.200 0.045 0.000 2.110 308 E HA -0.207 4.143 4.350 0.000 0.000 0.193 308 E C 1.813 178.403 176.600 -0.018 0.000 0.988 308 E CA 1.878 58.290 56.400 0.021 0.000 0.804 308 E CB -0.175 29.663 29.700 0.230 0.000 0.745 308 E HN 0.610 nan 8.360 nan 0.000 0.458 309 E N 0.064 120.273 120.200 0.016 0.000 2.118 309 E HA -0.224 4.126 4.350 0.000 0.000 0.195 309 E C 1.960 178.530 176.600 -0.049 0.000 0.992 309 E CA 1.293 57.693 56.400 0.001 0.000 0.804 309 E CB -0.131 29.579 29.700 0.018 0.000 0.741 309 E HN 0.409 nan 8.360 nan 0.000 0.458 310 E N 0.362 120.505 120.200 -0.095 0.000 2.274 310 E HA -0.114 4.236 4.350 0.000 0.000 0.194 310 E C 1.703 178.177 176.600 -0.210 0.000 0.996 310 E CA 0.474 56.791 56.400 -0.138 0.000 0.840 310 E CB 0.203 29.826 29.700 -0.127 0.000 0.772 310 E HN 0.233 nan 8.360 nan 0.000 0.491 311 L N -0.402 120.658 121.223 -0.271 0.000 2.463 311 L HA 0.225 4.565 4.340 0.000 0.000 0.219 311 L C 2.359 179.169 176.870 -0.100 0.000 1.088 311 L CA 0.406 55.120 54.840 -0.209 0.000 0.849 311 L CB -0.018 41.890 42.059 -0.252 0.000 1.012 311 L HN 0.113 nan 8.230 nan 0.000 0.468 312 A N 1.657 124.428 122.820 -0.083 0.000 2.076 312 A HA -0.227 4.093 4.320 0.000 0.000 0.220 312 A C 2.280 179.830 177.584 -0.057 0.000 1.160 312 A CA 1.775 53.776 52.037 -0.060 0.000 0.653 312 A CB -0.439 18.531 19.000 -0.050 0.000 0.801 312 A HN 0.556 nan 8.150 nan 0.000 0.455 313 K N -0.286 120.079 120.400 -0.060 0.000 2.209 313 K HA -0.134 4.186 4.320 0.000 0.000 0.204 313 K C 0.106 176.668 176.600 -0.064 0.000 1.048 313 K CA 1.068 57.322 56.287 -0.056 0.000 0.940 313 K CB -0.341 32.128 32.500 -0.052 0.000 0.729 313 K HN 0.290 nan 8.250 nan 0.000 0.451 314 D N 1.976 122.337 120.400 -0.065 0.000 2.343 314 D HA 0.093 4.733 4.640 0.000 0.000 0.255 314 D C -1.777 174.460 176.300 -0.105 0.000 1.187 314 D CA -2.480 51.469 54.000 -0.084 0.000 0.875 314 D CB 1.642 42.408 40.800 -0.057 0.000 1.136 314 D HN -0.085 nan 8.370 nan 0.000 0.469 315 P HA -0.079 nan 4.420 nan 0.000 0.219 315 P C 1.081 178.274 177.300 -0.178 0.000 1.146 315 P CA 1.008 64.023 63.100 -0.141 0.000 0.808 315 P CB 0.299 31.904 31.700 -0.158 0.000 0.779 316 R N -1.016 119.303 120.500 -0.301 0.000 2.092 316 R HA -0.053 4.288 4.340 0.000 0.000 0.231 316 R C 2.012 178.233 176.300 -0.131 0.000 1.119 316 R CA 1.073 56.886 56.100 -0.478 0.000 0.970 316 R CB -0.899 28.656 30.300 -1.241 0.000 0.864 316 R HN 0.203 nan 8.270 nan 0.000 0.440 317 I N 0.917 121.487 120.570 -0.000 0.000 2.252 317 I HA -0.192 3.978 4.170 0.000 0.000 0.245 317 I C 2.488 178.633 176.117 0.047 0.000 1.102 317 I CA 1.317 62.696 61.300 0.131 0.000 1.385 317 I CB -0.529 37.528 38.000 0.095 0.000 1.064 317 I HN 0.128 nan 8.210 nan 0.000 0.414 318 A N 0.518 123.331 122.820 -0.013 0.000 1.883 318 A HA -0.210 4.110 4.320 0.000 0.000 0.217 318 A C 2.552 180.135 177.584 -0.002 0.000 1.186 318 A CA 2.175 54.198 52.037 -0.023 0.000 0.624 318 A CB -1.211 17.763 19.000 -0.044 0.000 0.822 318 A HN 0.407 nan 8.150 nan 0.000 0.444 319 A N -1.068 121.749 122.820 -0.005 0.000 1.883 319 A HA -0.125 4.195 4.320 0.000 0.000 0.217 319 A C 2.315 179.935 177.584 0.060 0.000 1.186 319 A CA 2.442 54.488 52.037 0.014 0.000 0.624 319 A CB -1.427 17.570 19.000 -0.005 0.000 0.822 319 A HN 0.455 nan 8.150 nan 0.000 0.444 320 T N 0.103 114.725 114.554 0.112 0.000 2.684 320 T HA -0.166 4.184 4.350 0.000 0.000 0.267 320 T C 1.909 176.673 174.700 0.108 0.000 1.036 320 T CA 1.754 63.937 62.100 0.140 0.000 1.148 320 T CB -0.259 68.732 68.868 0.205 0.000 0.863 320 T HN 0.307 nan 8.240 nan 0.000 0.436 321 M N 0.879 120.529 119.600 0.083 0.000 2.319 321 M HA 0.046 4.526 4.480 0.000 0.000 0.265 321 M C 2.274 178.632 176.300 0.096 0.000 1.068 321 M CA 1.044 56.396 55.300 0.086 0.000 1.118 321 M CB -0.974 31.619 32.600 -0.012 0.000 1.395 321 M HN 0.407 nan 8.290 nan 0.000 0.435 322 E N 0.655 120.888 120.200 0.055 0.000 2.051 322 E HA -0.199 4.151 4.350 0.000 0.000 0.192 322 E C 1.711 178.340 176.600 0.048 0.000 0.991 322 E CA 1.103 57.529 56.400 0.042 0.000 0.799 322 E CB 0.144 29.854 29.700 0.017 0.000 0.748 322 E HN 0.435 nan 8.360 nan 0.000 0.449 323 N N 0.540 119.269 118.700 0.048 0.000 2.120 323 N HA -0.162 4.578 4.740 0.000 0.000 0.188 323 N C 1.756 177.296 175.510 0.050 0.000 1.024 323 N CA 1.297 54.371 53.050 0.040 0.000 0.852 323 N CB -0.365 38.142 38.487 0.034 0.000 1.003 323 N HN 0.246 nan 8.380 nan 0.000 0.424 324 A N 1.402 124.272 122.820 0.084 0.000 1.902 324 A HA -0.185 4.135 4.320 0.000 0.000 0.217 324 A C 2.167 179.745 177.584 -0.009 0.000 1.181 324 A CA 1.327 53.406 52.037 0.070 0.000 0.623 324 A CB -0.632 18.484 19.000 0.193 0.000 0.818 324 A HN 0.355 nan 8.150 nan 0.000 0.443 325 Q N -0.514 119.329 119.800 0.072 0.000 2.124 325 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 325 Q C 1.935 177.938 176.000 0.005 0.000 0.977 325 Q CA 1.733 57.562 55.803 0.042 0.000 0.850 325 Q CB -0.168 28.627 28.738 0.096 0.000 0.901 325 Q HN 0.650 nan 8.270 nan 0.000 0.429 326 K N -0.128 120.281 120.400 0.014 0.000 2.296 326 K HA 0.001 4.322 4.320 0.000 0.000 0.200 326 K C 1.136 177.738 176.600 0.003 0.000 1.048 326 K CA 0.647 56.940 56.287 0.009 0.000 0.966 326 K CB 0.145 32.652 32.500 0.012 0.000 0.754 326 K HN 0.162 nan 8.250 nan 0.000 0.466 327 G N 0.562 109.362 108.800 -0.000 0.000 2.630 327 G HA2 0.214 4.175 3.960 0.000 0.000 0.223 327 G HA3 0.214 4.175 3.960 0.000 0.000 0.223 327 G C -0.540 174.367 174.900 0.012 0.000 1.434 327 G CA -0.384 44.722 45.100 0.009 0.000 1.057 327 G HN -0.053 nan 8.290 nan 0.000 0.570 328 E N -1.144 119.098 120.200 0.069 0.000 2.340 328 E HA 0.289 4.639 4.350 0.000 0.000 0.273 328 E C -1.177 175.562 176.600 0.232 0.000 0.891 328 E CA -0.871 55.601 56.400 0.120 0.000 0.757 328 E CB 2.870 32.687 29.700 0.194 0.000 1.231 328 E HN 0.275 nan 8.360 nan 0.000 0.439 329 I N 1.732 122.350 120.570 0.079 0.000 2.648 329 I HA 0.005 4.175 4.170 0.000 0.000 0.284 329 I C 0.374 176.639 176.117 0.246 0.000 1.153 329 I CA 0.289 61.659 61.300 0.117 0.000 1.426 329 I CB 0.224 38.170 38.000 -0.089 0.000 1.381 329 I HN 0.470 nan 8.210 nan 0.000 0.571 330 M N 9.269 129.001 119.600 0.220 0.000 2.238 330 M HA 0.188 4.668 4.480 0.000 0.000 0.350 330 M C -2.029 174.241 176.300 -0.049 0.000 1.321 330 M CA -1.299 53.877 55.300 -0.205 0.000 1.097 330 M CB 0.010 32.378 32.600 -0.386 0.000 1.713 330 M HN 0.401 nan 8.290 nan 0.000 0.455 331 P HA 0.002 nan 4.420 nan 0.000 0.270 331 P C -0.275 176.916 177.300 -0.182 0.000 1.223 331 P CA 0.045 63.003 63.100 -0.237 0.000 0.785 331 P CB 0.363 31.650 31.700 -0.689 0.000 0.923 332 N N 1.377 120.043 118.700 -0.057 0.000 2.204 332 N HA 0.037 4.778 4.740 0.000 0.000 0.219 332 N C 0.279 175.765 175.510 -0.041 0.000 1.151 332 N CA -0.240 52.797 53.050 -0.022 0.000 0.867 332 N CB -0.738 37.836 38.487 0.145 0.000 1.043 332 N HN 0.391 nan 8.380 nan 0.000 0.516 333 I N -2.192 118.311 120.570 -0.111 0.000 2.813 333 I HA 0.225 4.395 4.170 0.000 0.000 0.287 333 I C -1.519 174.520 176.117 -0.130 0.000 1.196 333 I CA -1.461 59.784 61.300 -0.091 0.000 1.421 333 I CB 0.333 38.182 38.000 -0.251 0.000 1.365 333 I HN -0.296 nan 8.210 nan 0.000 0.591 334 P HA -0.194 nan 4.420 nan 0.000 0.217 334 P C 1.150 178.410 177.300 -0.066 0.000 1.148 334 P CA 1.469 64.520 63.100 -0.081 0.000 0.828 334 P CB 0.030 31.707 31.700 -0.038 0.000 0.783 335 Q N -1.926 117.799 119.800 -0.126 0.000 2.439 335 Q HA -0.076 4.264 4.340 0.000 0.000 0.211 335 Q C 1.915 177.966 176.000 0.085 0.000 0.978 335 Q CA 1.033 56.782 55.803 -0.090 0.000 0.897 335 Q CB -0.829 27.691 28.738 -0.363 0.000 0.956 335 Q HN 0.237 nan 8.270 nan 0.000 0.483 336 M N -0.460 119.151 119.600 0.018 0.000 2.202 336 M HA -0.150 4.330 4.480 0.000 0.000 0.262 336 M C 1.842 178.262 176.300 0.200 0.000 1.063 336 M CA 1.298 56.648 55.300 0.083 0.000 1.097 336 M CB -0.900 31.670 32.600 -0.050 0.000 1.382 336 M HN 0.130 nan 8.290 nan 0.000 0.413 337 S N 0.945 116.751 115.700 0.176 0.000 2.359 337 S HA -0.127 4.343 4.470 0.000 0.000 0.224 337 S C 2.064 176.809 174.600 0.241 0.000 1.035 337 S CA 1.546 59.873 58.200 0.212 0.000 1.018 337 S CB -0.384 62.885 63.200 0.115 0.000 0.876 337 S HN 0.610 nan 8.310 nan 0.000 0.448 338 A N 0.751 123.696 122.820 0.208 0.000 1.930 338 A HA 0.010 4.330 4.320 0.000 0.000 0.217 338 A C 1.889 179.633 177.584 0.267 0.000 1.175 338 A CA 1.206 53.377 52.037 0.223 0.000 0.627 338 A CB -0.758 18.351 19.000 0.182 0.000 0.815 338 A HN 0.510 nan 8.150 nan 0.000 0.443 339 F N -0.697 119.308 119.950 0.092 0.000 2.075 339 F HA -0.177 4.351 4.527 0.000 0.000 0.297 339 F C 2.000 177.749 175.800 -0.085 0.000 1.113 339 F CA 1.689 59.618 58.000 -0.117 0.000 1.218 339 F CB -0.591 38.175 39.000 -0.390 0.000 0.984 339 F HN 0.384 nan 8.300 nan 0.000 0.472 340 W N -1.059 120.160 121.300 -0.136 0.000 2.358 340 W HA -0.210 4.451 4.660 0.000 0.000 0.303 340 W C 2.509 178.952 176.519 -0.128 0.000 1.208 340 W CA 1.242 58.441 57.345 -0.244 0.000 1.274 340 W CB -0.972 28.482 29.460 -0.010 0.000 1.138 340 W HN 0.226 nan 8.180 nan 0.000 0.515 341 Y N 1.358 121.735 120.300 0.128 0.000 2.128 341 Y HA -0.314 4.236 4.550 0.000 0.000 0.284 341 Y C 2.317 178.224 175.900 0.011 0.000 1.154 341 Y CA 2.354 60.495 58.100 0.068 0.000 1.149 341 Y CB -0.891 37.608 38.460 0.065 0.000 0.976 341 Y HN -0.087 nan 8.280 nan 0.000 0.505 342 A N -0.520 122.295 122.820 -0.010 0.000 1.902 342 A HA -0.153 4.167 4.320 0.000 0.000 0.217 342 A C 2.290 179.756 177.584 -0.197 0.000 1.181 342 A CA 2.222 54.187 52.037 -0.121 0.000 0.623 342 A CB -1.278 17.719 19.000 -0.005 0.000 0.818 342 A HN 0.365 nan 8.150 nan 0.000 0.443 343 V N -0.202 119.560 119.914 -0.253 0.000 2.488 343 V HA -0.157 3.964 4.120 0.000 0.000 0.246 343 V C 2.559 178.629 176.094 -0.040 0.000 1.046 343 V CA 1.839 64.045 62.300 -0.156 0.000 1.053 343 V CB -0.815 30.850 31.823 -0.264 0.000 0.679 343 V HN 0.652 nan 8.190 nan 0.000 0.458 344 R N 0.295 120.776 120.500 -0.031 0.000 2.083 344 R HA -0.195 4.145 4.340 0.000 0.000 0.237 344 R C 2.345 178.596 176.300 -0.081 0.000 1.137 344 R CA 2.322 58.420 56.100 -0.003 0.000 0.951 344 R CB -0.537 29.766 30.300 0.006 0.000 0.851 344 R HN 0.512 nan 8.270 nan 0.000 0.434 345 T N 0.693 115.117 114.554 -0.216 0.000 2.708 345 T HA -0.127 4.223 4.350 0.000 0.000 0.266 345 T C 1.842 176.468 174.700 -0.123 0.000 1.037 345 T CA 1.470 63.429 62.100 -0.234 0.000 1.146 345 T CB -0.387 68.211 68.868 -0.450 0.000 0.865 345 T HN 0.492 nan 8.240 nan 0.000 0.435 346 A N 1.019 123.778 122.820 -0.102 0.000 1.883 346 A HA -0.087 4.233 4.320 0.000 0.000 0.217 346 A C 2.609 180.181 177.584 -0.021 0.000 1.186 346 A CA 1.664 53.672 52.037 -0.048 0.000 0.624 346 A CB -1.120 17.861 19.000 -0.031 0.000 0.822 346 A HN 0.354 nan 8.150 nan 0.000 0.444 347 V N 0.091 120.006 119.914 0.001 0.000 2.295 347 V HA -0.269 3.851 4.120 0.000 0.000 0.246 347 V C 2.431 178.527 176.094 0.003 0.000 1.049 347 V CA 2.047 64.361 62.300 0.023 0.000 1.024 347 V CB -0.705 31.163 31.823 0.075 0.000 0.648 347 V HN 0.568 nan 8.190 nan 0.000 0.447 348 I N 0.511 121.077 120.570 -0.006 0.000 2.226 348 I HA -0.224 3.946 4.170 0.000 0.000 0.245 348 I C 2.347 178.451 176.117 -0.022 0.000 1.100 348 I CA 1.474 62.765 61.300 -0.015 0.000 1.374 348 I CB -0.457 37.531 38.000 -0.020 0.000 1.057 348 I HN 0.358 nan 8.210 nan 0.000 0.413 349 N N 0.944 119.627 118.700 -0.028 0.000 2.188 349 N HA -0.087 4.653 4.740 0.000 0.000 0.184 349 N C 1.832 177.330 175.510 -0.020 0.000 1.018 349 N CA 1.489 54.524 53.050 -0.024 0.000 0.858 349 N CB -0.319 38.151 38.487 -0.028 0.000 0.989 349 N HN 0.349 nan 8.380 nan 0.000 0.426 350 A N 0.804 123.613 122.820 -0.019 0.000 1.897 350 A HA 0.154 4.474 4.320 0.000 0.000 0.215 350 A C 2.314 179.885 177.584 -0.022 0.000 1.181 350 A CA 1.625 53.651 52.037 -0.018 0.000 0.620 350 A CB -0.772 18.219 19.000 -0.015 0.000 0.821 350 A HN 0.277 nan 8.150 nan 0.000 0.443 351 A N 0.373 123.180 122.820 -0.023 0.000 1.930 351 A HA -0.073 4.247 4.320 0.000 0.000 0.217 351 A C 2.424 179.989 177.584 -0.031 0.000 1.175 351 A CA 2.195 54.214 52.037 -0.030 0.000 0.627 351 A CB -0.858 18.122 19.000 -0.033 0.000 0.815 351 A HN 0.997 nan 8.150 nan 0.000 0.443 352 S N -1.837 113.848 115.700 -0.026 0.000 2.522 352 S HA 0.324 4.794 4.470 0.000 0.000 0.227 352 S C 1.499 176.085 174.600 -0.022 0.000 0.986 352 S CA 1.164 59.349 58.200 -0.024 0.000 0.929 352 S CB -0.407 62.780 63.200 -0.020 0.000 0.769 352 S HN 1.949 nan 8.310 nan 0.000 0.529 353 G N 1.471 110.258 108.800 -0.022 0.000 2.143 353 G HA2 -0.317 3.643 3.960 0.000 0.000 0.249 353 G HA3 -0.317 3.643 3.960 0.000 0.000 0.249 353 G C 0.790 175.681 174.900 -0.015 0.000 0.981 353 G CA 0.389 45.477 45.100 -0.019 0.000 0.665 353 G HN 0.522 nan 8.290 nan 0.000 0.528 354 R N -0.362 120.129 120.500 -0.014 0.000 2.115 354 R HA 0.083 4.423 4.340 0.000 0.000 0.230 354 R C 1.087 177.382 176.300 -0.009 0.000 1.111 354 R CA 1.591 57.685 56.100 -0.011 0.000 0.976 354 R CB 0.013 30.305 30.300 -0.012 0.000 0.870 354 R HN 0.618 nan 8.270 nan 0.000 0.445 355 Q N -0.979 118.814 119.800 -0.011 0.000 2.456 355 Q HA 0.192 4.532 4.340 0.000 0.000 0.283 355 Q C -0.884 175.111 176.000 -0.009 0.000 1.084 355 Q CA -0.696 55.102 55.803 -0.008 0.000 0.801 355 Q CB 2.311 31.044 28.738 -0.008 0.000 1.434 355 Q HN 0.113 nan 8.270 nan 0.000 0.419 356 T N -2.535 112.016 114.554 -0.006 0.000 2.813 356 T HA 0.147 4.497 4.350 0.000 0.000 0.297 356 T C 1.271 175.967 174.700 -0.006 0.000 1.036 356 T CA -0.606 61.490 62.100 -0.006 0.000 1.044 356 T CB 0.551 69.418 68.868 -0.002 0.000 0.993 356 T HN 0.320 nan 8.240 nan 0.000 0.535 357 V N 1.306 121.217 119.914 -0.006 0.000 2.332 357 V HA -0.149 3.972 4.120 0.000 0.000 0.248 357 V C 2.499 178.592 176.094 -0.002 0.000 1.055 357 V CA 2.178 64.474 62.300 -0.006 0.000 1.038 357 V CB -0.866 30.954 31.823 -0.005 0.000 0.651 357 V HN 0.871 nan 8.190 nan 0.000 0.450 358 D N 0.290 120.691 120.400 0.001 0.000 2.117 358 D HA -0.108 4.532 4.640 0.000 0.000 0.197 358 D C 2.202 178.504 176.300 0.003 0.000 0.987 358 D CA 1.662 55.664 54.000 0.003 0.000 0.829 358 D CB -0.364 40.439 40.800 0.006 0.000 0.961 358 D HN 0.441 nan 8.370 nan 0.000 0.460 359 A N 0.811 123.632 122.820 0.003 0.000 1.898 359 A HA 0.038 4.358 4.320 0.000 0.000 0.216 359 A C 2.279 179.864 177.584 0.002 0.000 1.181 359 A CA 1.997 54.036 52.037 0.004 0.000 0.620 359 A CB -0.709 18.293 19.000 0.003 0.000 0.819 359 A HN 0.220 nan 8.150 nan 0.000 0.442 360 A N -0.184 122.634 122.820 -0.003 0.000 1.877 360 A HA -0.050 4.270 4.320 0.000 0.000 0.216 360 A C 2.143 179.723 177.584 -0.007 0.000 1.186 360 A CA 1.553 53.584 52.037 -0.009 0.000 0.620 360 A CB -0.590 18.402 19.000 -0.013 0.000 0.822 360 A HN 0.463 nan 8.150 nan 0.000 0.443 361 L N -1.022 120.200 121.223 -0.003 0.000 2.217 361 L HA -0.087 4.253 4.340 0.000 0.000 0.211 361 L C 3.034 179.907 176.870 0.004 0.000 1.107 361 L CA 0.678 55.518 54.840 -0.000 0.000 0.783 361 L CB -0.501 41.557 42.059 -0.002 0.000 0.919 361 L HN 0.444 nan 8.230 nan 0.000 0.442 362 A N 0.442 123.266 122.820 0.007 0.000 1.877 362 A HA -0.201 4.119 4.320 0.000 0.000 0.216 362 A C 2.541 180.137 177.584 0.020 0.000 1.186 362 A CA 1.843 53.888 52.037 0.013 0.000 0.620 362 A CB -0.662 18.346 19.000 0.014 0.000 0.822 362 A HN 0.383 nan 8.150 nan 0.000 0.443 363 A N -0.310 122.520 122.820 0.017 0.000 1.930 363 A HA 0.199 4.519 4.320 0.000 0.000 0.217 363 A C 2.474 180.076 177.584 0.030 0.000 1.175 363 A CA 1.946 53.998 52.037 0.025 0.000 0.627 363 A CB -0.930 18.081 19.000 0.017 0.000 0.815 363 A HN 1.058 nan 8.150 nan 0.000 0.443 364 A N -0.529 122.298 122.820 0.012 0.000 1.933 364 A HA -0.221 4.099 4.320 0.000 0.000 0.218 364 A C 2.196 179.799 177.584 0.032 0.000 1.175 364 A CA 1.838 53.879 52.037 0.007 0.000 0.628 364 A CB -0.574 18.418 19.000 -0.013 0.000 0.814 364 A HN 0.697 nan 8.150 nan 0.000 0.444 365 Q N -0.701 119.117 119.800 0.031 0.000 2.050 365 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 365 Q C 1.969 178.008 176.000 0.065 0.000 0.980 365 Q CA 2.227 58.053 55.803 0.039 0.000 0.840 365 Q CB -0.391 28.364 28.738 0.027 0.000 0.898 365 Q HN 0.543 nan 8.270 nan 0.000 0.424 366 T N 1.334 115.925 114.554 0.063 0.000 2.788 366 T HA -0.094 4.256 4.350 0.000 0.000 0.268 366 T C 1.488 176.246 174.700 0.096 0.000 1.044 366 T CA 1.344 63.488 62.100 0.073 0.000 1.139 366 T CB -0.231 68.674 68.868 0.062 0.000 0.867 366 T HN 0.346 nan 8.240 nan 0.000 0.454 367 N N 1.010 119.777 118.700 0.111 0.000 2.300 367 N HA 0.112 4.852 4.740 0.000 0.000 0.179 367 N C 1.918 177.534 175.510 0.175 0.000 1.016 367 N CA 1.016 54.164 53.050 0.162 0.000 0.876 367 N CB -0.276 38.346 38.487 0.225 0.000 0.979 367 N HN 0.431 nan 8.380 nan 0.000 0.432 368 A N 0.317 123.228 122.820 0.152 0.000 1.984 368 A HA 0.421 4.741 4.320 0.000 0.000 0.214 368 A C 1.095 178.839 177.584 0.267 0.000 1.173 368 A CA 0.412 52.566 52.037 0.195 0.000 0.673 368 A CB -0.262 18.812 19.000 0.124 0.000 0.830 368 A HN 0.228 nan 8.150 nan 0.000 0.453 369 A N 0.340 123.284 122.820 0.206 0.000 2.366 369 A HA 0.624 4.945 4.320 0.000 0.000 0.272 369 A C 0.617 178.309 177.584 0.179 0.000 1.135 369 A CA 0.128 52.303 52.037 0.229 0.000 0.804 369 A CB -0.154 18.943 19.000 0.163 0.000 1.064 369 A HN 1.111 nan 8.150 nan 0.000 0.499 370 A N 2.333 125.257 122.820 0.174 0.000 2.366 370 A HA 0.471 4.791 4.320 0.000 0.000 0.249 370 A C 0.926 178.559 177.584 0.083 0.000 1.084 370 A CA -0.151 51.946 52.037 0.100 0.000 0.794 370 A CB 0.187 19.220 19.000 0.056 0.000 1.034 370 A HN 0.835 nan 8.150 nan 0.000 0.491 371 K N -0.102 120.334 120.400 0.060 0.000 2.217 371 K HA 0.038 4.358 4.320 0.000 0.000 0.202 371 K C 0.506 177.133 176.600 0.045 0.000 1.051 371 K CA 1.280 57.597 56.287 0.050 0.000 0.952 371 K CB -0.616 31.907 32.500 0.039 0.000 0.736 371 K HN 0.822 nan 8.250 nan 0.000 0.453 372 C N -1.887 117.438 119.300 0.040 0.000 3.291 372 C HA 0.553 5.013 4.460 0.000 0.000 0.316 372 C C -1.361 173.647 174.990 0.030 0.000 1.391 372 C CA -1.695 57.343 59.018 0.034 0.000 1.394 372 C CB 1.025 28.780 27.740 0.025 0.000 1.744 372 C HN 0.194 nan 8.230 nan 0.000 0.461 373 N N 1.111 119.827 118.700 0.027 0.000 2.457 373 N HA 0.441 5.181 4.740 0.000 0.000 0.250 373 N C -0.096 175.421 175.510 0.011 0.000 0.982 373 N CA 0.360 53.422 53.050 0.021 0.000 0.941 373 N CB 1.379 39.883 38.487 0.029 0.000 1.120 373 N HN 0.984 nan 8.380 nan 0.000 0.505 374 T N 1.839 116.394 114.554 0.003 0.000 2.802 374 T HA 0.487 4.837 4.350 0.000 0.000 0.305 374 T C 0.391 175.092 174.700 0.002 0.000 1.053 374 T CA -0.425 61.676 62.100 0.002 0.000 1.058 374 T CB 0.227 69.095 68.868 -0.001 0.000 0.988 374 T HN 0.539 nan 8.240 nan 0.000 0.539 375 A N 2.207 125.028 122.820 0.000 0.000 2.313 375 A HA 0.551 4.871 4.320 0.000 0.000 0.261 375 A C 0.369 177.950 177.584 -0.006 0.000 1.090 375 A CA -0.414 51.621 52.037 -0.003 0.000 0.807 375 A CB 0.134 19.131 19.000 -0.005 0.000 1.055 375 A HN 0.849 nan 8.150 nan 0.000 0.492 376 T N 1.002 115.549 114.554 -0.011 0.000 2.786 376 T HA 0.379 4.729 4.350 0.000 0.000 0.283 376 T C -0.129 174.557 174.700 -0.023 0.000 0.992 376 T CA -0.273 61.818 62.100 -0.015 0.000 0.954 376 T CB 0.389 69.250 68.868 -0.011 0.000 0.934 376 T HN 0.723 nan 8.240 nan 0.000 0.440 377 C N 2.291 121.566 119.300 -0.042 0.000 2.703 377 C HA 0.350 4.810 4.460 0.000 0.000 0.411 377 C C 2.379 177.356 174.990 -0.022 0.000 1.290 377 C CA -0.199 58.794 59.018 -0.042 0.000 2.054 377 C CB -0.293 27.400 27.740 -0.077 0.000 2.732 377 C HN 1.102 nan 8.230 nan 0.000 0.650 378 A N 1.969 124.785 122.820 -0.007 0.000 1.933 378 A HA -0.150 4.171 4.320 0.000 0.000 0.218 378 A C 2.220 179.818 177.584 0.024 0.000 1.175 378 A CA 2.438 54.485 52.037 0.017 0.000 0.628 378 A CB -1.171 17.839 19.000 0.017 0.000 0.814 378 A HN 1.023 nan 8.150 nan 0.000 0.444 379 T N -2.543 112.010 114.554 -0.001 0.000 2.720 379 T HA -0.247 4.103 4.350 0.000 0.000 0.268 379 T C 1.938 176.639 174.700 0.003 0.000 1.037 379 T CA 1.762 63.861 62.100 -0.001 0.000 1.144 379 T CB -0.350 68.503 68.868 -0.025 0.000 0.864 379 T HN 0.370 nan 8.240 nan 0.000 0.444 380 Q N 1.173 120.954 119.800 -0.033 0.000 2.172 380 Q HA 0.142 4.483 4.340 0.000 0.000 0.200 380 Q C 2.413 178.432 176.000 0.032 0.000 0.964 380 Q CA 1.241 57.028 55.803 -0.026 0.000 0.855 380 Q CB -0.425 28.254 28.738 -0.098 0.000 0.918 380 Q HN 0.637 nan 8.270 nan 0.000 0.444 381 R N -0.570 119.949 120.500 0.032 0.000 2.091 381 R HA -0.157 4.183 4.340 0.000 0.000 0.238 381 R C 2.027 178.424 176.300 0.162 0.000 1.136 381 R CA 1.436 57.559 56.100 0.039 0.000 0.959 381 R CB -0.401 29.932 30.300 0.055 0.000 0.856 381 R HN 0.369 nan 8.270 nan 0.000 0.437 382 L N 0.600 121.940 121.223 0.195 0.000 2.017 382 L HA -0.087 4.253 4.340 0.000 0.000 0.208 382 L C 2.226 179.226 176.870 0.217 0.000 1.073 382 L CA 2.256 57.245 54.840 0.248 0.000 0.745 382 L CB -0.809 41.333 42.059 0.139 0.000 0.894 382 L HN 0.219 nan 8.230 nan 0.000 0.432 383 A N -0.441 122.459 122.820 0.133 0.000 1.933 383 A HA -0.220 4.100 4.320 0.000 0.000 0.218 383 A C 2.078 179.740 177.584 0.131 0.000 1.175 383 A CA 1.804 53.905 52.037 0.107 0.000 0.628 383 A CB -0.821 18.222 19.000 0.073 0.000 0.814 383 A HN 0.622 nan 8.150 nan 0.000 0.444 384 N N -0.547 118.236 118.700 0.138 0.000 2.069 384 N HA -0.139 4.601 4.740 0.000 0.000 0.191 384 N C 1.355 177.015 175.510 0.250 0.000 1.031 384 N CA 1.484 54.628 53.050 0.156 0.000 0.852 384 N CB -0.662 37.855 38.487 0.051 0.000 1.018 384 N HN 0.479 nan 8.380 nan 0.000 0.423 385 F N 1.311 121.388 119.950 0.212 0.000 2.102 385 F HA -0.040 4.487 4.527 0.000 0.000 0.298 385 F C 2.293 178.215 175.800 0.203 0.000 1.105 385 F CA 0.705 58.827 58.000 0.204 0.000 1.239 385 F CB -0.685 38.384 39.000 0.115 0.000 0.991 385 F HN -0.025 nan 8.300 nan 0.000 0.474 386 L N -0.191 121.236 121.223 0.339 0.000 2.042 386 L HA -0.194 4.146 4.340 0.000 0.000 0.210 386 L C 2.425 179.415 176.870 0.200 0.000 1.076 386 L CA 1.392 56.371 54.840 0.232 0.000 0.749 386 L CB -0.899 41.250 42.059 0.149 0.000 0.893 386 L HN 0.160 nan 8.230 nan 0.000 0.432 387 V N -4.221 115.740 119.914 0.078 0.000 3.141 387 V HA -0.165 3.955 4.120 0.000 0.000 0.265 387 V C 1.530 177.648 176.094 0.039 0.000 1.126 387 V CA 1.282 63.526 62.300 -0.093 0.000 1.141 387 V CB -0.964 30.649 31.823 -0.350 0.000 0.743 387 V HN 0.442 nan 8.190 nan 0.000 0.492 388 H N 0.175 119.346 119.070 0.168 0.000 2.551 388 H HA 0.405 4.961 4.556 0.000 0.000 0.271 388 H C 1.331 176.787 175.328 0.213 0.000 0.984 388 H CA 0.585 56.726 56.048 0.155 0.000 1.164 388 H CB 0.342 30.169 29.762 0.108 0.000 1.437 388 H HN 0.491 nan 8.280 nan 0.000 0.550 389 S N 0.697 116.600 115.700 0.339 0.000 2.481 389 S HA 0.046 4.516 4.470 0.000 0.000 0.276 389 S C 1.631 176.375 174.600 0.240 0.000 1.247 389 S CA -0.015 58.351 58.200 0.278 0.000 1.053 389 S CB 0.533 63.889 63.200 0.261 0.000 0.925 389 S HN 0.500 nan 8.310 nan 0.000 0.491 390 S N 4.998 120.806 115.700 0.179 0.000 2.402 390 S HA -0.106 4.364 4.470 0.000 0.000 0.229 390 S C 1.564 176.247 174.600 0.139 0.000 1.021 390 S CA 0.714 59.005 58.200 0.151 0.000 0.974 390 S CB -0.457 62.810 63.200 0.112 0.000 0.800 390 S HN 0.799 nan 8.310 nan 0.000 0.484 391 N N 2.351 121.126 118.700 0.124 0.000 2.188 391 N HA -0.051 4.689 4.740 0.000 0.000 0.184 391 N C 1.665 177.241 175.510 0.109 0.000 1.018 391 N CA 1.117 54.223 53.050 0.094 0.000 0.858 391 N CB -0.726 37.810 38.487 0.083 0.000 0.989 391 N HN 0.454 nan 8.380 nan 0.000 0.426 392 N N 0.887 119.696 118.700 0.181 0.000 2.058 392 N HA -0.137 4.603 4.740 0.000 0.000 0.191 392 N C 1.519 177.144 175.510 0.193 0.000 1.037 392 N CA 0.883 54.083 53.050 0.250 0.000 0.848 392 N CB -0.529 38.190 38.487 0.385 0.000 1.021 392 N HN 0.105 nan 8.380 nan 0.000 0.422 393 F N 0.897 120.791 119.950 -0.092 0.000 2.234 393 F HA 0.108 4.635 4.527 0.000 0.000 0.299 393 F C 2.150 177.743 175.800 -0.346 0.000 1.087 393 F CA 1.445 59.112 58.000 -0.554 0.000 1.340 393 F CB -0.775 37.833 39.000 -0.653 0.000 1.031 393 F HN 0.090 nan 8.300 nan 0.000 0.500 394 G N -0.241 108.463 108.800 -0.160 0.000 2.462 394 G HA2 -0.251 3.709 3.960 0.000 0.000 0.220 394 G HA3 -0.251 3.709 3.960 0.000 0.000 0.220 394 G C 1.850 176.597 174.900 -0.254 0.000 1.121 394 G CA 0.721 45.704 45.100 -0.194 0.000 0.758 394 G HN 0.572 nan 8.290 nan 0.000 0.559 395 A N 0.495 123.189 122.820 -0.210 0.000 2.024 395 A HA 0.024 4.344 4.320 0.000 0.000 0.220 395 A C 2.332 179.646 177.584 -0.449 0.000 1.164 395 A CA 1.338 53.272 52.037 -0.171 0.000 0.643 395 A CB -0.246 18.759 19.000 0.009 0.000 0.806 395 A HN 0.445 nan 8.150 nan 0.000 0.451 396 I N -0.571 119.533 120.570 -0.776 0.000 2.296 396 I HA -0.111 4.059 4.170 0.000 0.000 0.242 396 I C 2.257 177.974 176.117 -0.668 0.000 1.087 396 I CA 1.014 61.664 61.300 -1.083 0.000 1.393 396 I CB -0.424 36.908 38.000 -1.113 0.000 1.093 396 I HN 0.431 nan 8.210 nan 0.000 0.421 397 L N -1.116 119.725 121.223 -0.637 0.000 2.362 397 L HA 0.014 4.355 4.340 0.000 0.000 0.219 397 L C 2.249 178.978 176.870 -0.236 0.000 1.134 397 L CA 1.528 56.130 54.840 -0.397 0.000 0.807 397 L CB -0.954 40.892 42.059 -0.354 0.000 0.927 397 L HN 0.075 nan 8.230 nan 0.000 0.447 398 S N -1.034 114.533 115.700 -0.221 0.000 2.395 398 S HA 0.049 4.520 4.470 0.000 0.000 0.225 398 S C 0.951 175.484 174.600 -0.111 0.000 1.027 398 S CA 0.679 58.802 58.200 -0.129 0.000 0.965 398 S CB -0.326 62.818 63.200 -0.093 0.000 0.812 398 S HN 0.761 nan 8.310 nan 0.000 0.482 399 S N 0.000 115.608 115.700 -0.154 0.000 2.498 399 S HA 0.000 4.470 4.470 0.000 0.000 0.327 399 S CA 0.000 58.155 58.200 -0.075 0.000 1.107 399 S CB 0.000 63.149 63.200 -0.084 0.000 0.593 399 S HN 0.000 nan 8.310 nan 0.000 0.517