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 3o47_1_A DATA FIRST_RESID 5 DATA SEQUENCE RTRKVLKEVR VQDENNVCFE CGAFNPQWVS VTYGIWICLE CSGRHRGLGV DATA SEQUENCE HLSFVRSVTM DKWKDIELEK MKAGGNAKFR EFLESQEDYD PCWSLQEKYN DATA SEQUENCE SRAAALFRDK VVALAEGREW SLESXXXXXW TPPQXXXXXX KKEMRILMVG DATA SEQUENCE LDAAGKTTIL YKLKLGEIVT TIPTIGFNVE TVEYKNISFT VWDVGXXXXX DATA SEQUENCE RPLWRHYFQN TQGLIFVVDS NDRERVNEAR EELMRMLAED ELRDAVLLVF DATA SEQUENCE ANKQDLPNAM NAAEITDKLG LHSLRHRNWY IQATCATSGD GLYEGLDWLS DATA SEQUENCE NQLRN 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.243 176.300 -0.096 0.000 0.893 5 R CA 0.000 56.068 56.100 -0.053 0.000 0.921 5 R CB 0.000 30.281 30.300 -0.031 0.000 0.687 6 T N 1.333 115.810 114.554 -0.128 0.000 2.565 6 T HA -0.264 4.086 4.350 -0.000 0.000 0.265 6 T C 2.035 176.556 174.700 -0.297 0.000 1.082 6 T CA 2.302 64.239 62.100 -0.273 0.000 1.173 6 T CB -0.396 68.278 68.868 -0.323 0.000 0.864 6 T HN 0.512 nan 8.240 nan 0.000 0.425 7 R N 1.728 122.101 120.500 -0.211 0.000 2.097 7 R HA -0.099 4.241 4.340 -0.000 0.000 0.236 7 R C 2.672 178.898 176.300 -0.124 0.000 1.135 7 R CA 2.761 58.762 56.100 -0.166 0.000 0.934 7 R CB -1.093 29.141 30.300 -0.111 0.000 0.846 7 R HN 0.433 nan 8.270 nan 0.000 0.431 8 K N -0.126 120.217 120.400 -0.095 0.000 2.059 8 K HA -0.118 4.202 4.320 -0.000 0.000 0.212 8 K C 2.303 178.861 176.600 -0.070 0.000 1.050 8 K CA 2.175 58.421 56.287 -0.069 0.000 0.927 8 K CB -1.411 31.057 32.500 -0.054 0.000 0.714 8 K HN 0.166 nan 8.250 nan 0.000 0.447 9 V N 1.191 121.050 119.914 -0.092 0.000 2.261 9 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 9 V C 2.602 178.655 176.094 -0.069 0.000 1.047 9 V CA 1.926 64.176 62.300 -0.083 0.000 1.015 9 V CB -0.484 31.275 31.823 -0.106 0.000 0.642 9 V HN 0.525 nan 8.190 nan 0.000 0.446 10 L N 0.234 121.382 121.223 -0.126 0.000 2.046 10 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 10 L C 3.032 179.961 176.870 0.098 0.000 1.077 10 L CA 2.155 56.990 54.840 -0.007 0.000 0.747 10 L CB -1.029 40.933 42.059 -0.162 0.000 0.896 10 L HN 0.455 nan 8.230 nan 0.000 0.432 11 K N 0.482 120.878 120.400 -0.006 0.000 2.063 11 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 11 K C 2.153 178.721 176.600 -0.053 0.000 1.048 11 K CA 1.965 58.232 56.287 -0.034 0.000 0.928 11 K CB -1.571 30.902 32.500 -0.046 0.000 0.713 11 K HN 0.537 nan 8.250 nan 0.000 0.442 12 E N 0.371 120.549 120.200 -0.035 0.000 2.072 12 E HA -0.027 4.322 4.350 -0.000 0.000 0.191 12 E C 2.349 178.928 176.600 -0.035 0.000 0.985 12 E CA 1.435 57.814 56.400 -0.035 0.000 0.801 12 E CB -0.922 28.764 29.700 -0.024 0.000 0.750 12 E HN 0.369 nan 8.360 nan 0.000 0.452 13 V N 1.754 121.674 119.914 0.011 0.000 2.358 13 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 13 V C 2.741 178.754 176.094 -0.135 0.000 1.047 13 V CA 2.195 64.529 62.300 0.057 0.000 1.035 13 V CB -0.634 31.343 31.823 0.256 0.000 0.658 13 V HN 0.758 nan 8.190 nan 0.000 0.452 14 R N 0.242 120.510 120.500 -0.387 0.000 2.189 14 R HA -0.058 4.282 4.340 -0.000 0.000 0.223 14 R C 1.891 177.901 176.300 -0.482 0.000 1.092 14 R CA 1.331 56.892 56.100 -0.899 0.000 0.989 14 R CB -0.795 28.797 30.300 -1.181 0.000 0.876 14 R HN 0.360 nan 8.270 nan 0.000 0.457 15 V N 1.385 121.139 119.914 -0.265 0.000 2.626 15 V HA -0.138 3.982 4.120 -0.000 0.000 0.252 15 V C 1.911 177.931 176.094 -0.123 0.000 1.067 15 V CA 1.963 64.167 62.300 -0.160 0.000 1.081 15 V CB -0.899 30.864 31.823 -0.100 0.000 0.686 15 V HN 0.666 nan 8.190 nan 0.000 0.468 16 Q N -0.143 119.587 119.800 -0.116 0.000 2.500 16 Q HA 0.396 4.736 4.340 -0.000 0.000 0.215 16 Q C 0.962 176.921 176.000 -0.068 0.000 1.062 16 Q CA 1.183 56.950 55.803 -0.060 0.000 0.996 16 Q CB -0.849 27.878 28.738 -0.018 0.000 1.239 16 Q HN 0.934 nan 8.270 nan 0.000 0.578 17 D N -0.311 120.085 120.400 -0.007 0.000 3.217 17 D HA -0.217 4.423 4.640 -0.000 0.000 0.191 17 D C 0.338 176.641 176.300 0.005 0.000 1.359 17 D CA 2.015 56.031 54.000 0.026 0.000 1.042 17 D CB -1.178 39.668 40.800 0.075 0.000 0.593 17 D HN 0.961 nan 8.370 nan 0.000 0.656 18 E N 0.777 120.999 120.200 0.038 0.000 2.723 18 E HA 0.280 4.630 4.350 -0.000 0.000 0.219 18 E C 0.517 177.125 176.600 0.013 0.000 1.060 18 E CA -0.252 56.171 56.400 0.038 0.000 1.291 18 E CB 0.373 30.125 29.700 0.086 0.000 1.265 18 E HN 0.405 nan 8.360 nan 0.000 0.438 19 N N 1.233 119.852 118.700 -0.136 0.000 2.515 19 N HA -0.099 4.640 4.740 -0.000 0.000 0.185 19 N C 1.182 176.435 175.510 -0.428 0.000 1.109 19 N CA 0.395 53.210 53.050 -0.391 0.000 0.903 19 N CB 0.052 38.001 38.487 -0.897 0.000 0.969 19 N HN 0.387 nan 8.380 nan 0.000 0.450 20 N N 0.576 119.117 118.700 -0.264 0.000 2.461 20 N HA -0.056 4.684 4.740 -0.000 0.000 0.188 20 N C 0.286 175.690 175.510 -0.176 0.000 1.134 20 N CA 0.121 53.011 53.050 -0.265 0.000 0.878 20 N CB 0.028 38.413 38.487 -0.171 0.000 0.972 20 N HN 0.028 nan 8.380 nan 0.000 0.456 21 V N -2.921 116.986 119.914 -0.012 0.000 2.823 21 V HA 0.440 4.560 4.120 -0.000 0.000 0.312 21 V C 0.211 176.398 176.094 0.156 0.000 1.072 21 V CA -1.683 60.672 62.300 0.091 0.000 0.937 21 V CB 0.940 32.843 31.823 0.134 0.000 1.013 21 V HN 0.131 nan 8.190 nan 0.000 0.430 22 C N 4.782 124.187 119.300 0.174 0.000 2.634 22 C HA 0.259 4.718 4.460 -0.000 0.000 0.418 22 C C 1.667 176.805 174.990 0.247 0.000 1.373 22 C CA 0.219 59.372 59.018 0.225 0.000 1.756 22 C CB -1.073 26.779 27.740 0.186 0.000 2.589 22 C HN 1.012 nan 8.230 nan 0.000 0.602 23 F N 3.517 123.578 119.950 0.186 0.000 2.161 23 F HA -0.075 4.452 4.527 0.000 0.000 0.300 23 F C 1.999 177.904 175.800 0.175 0.000 1.089 23 F CA 2.221 60.337 58.000 0.194 0.000 1.282 23 F CB 0.082 39.234 39.000 0.254 0.000 1.010 23 F HN 0.736 nan 8.300 nan 0.000 0.485 24 E N -0.503 119.800 120.200 0.170 0.000 2.045 24 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 24 E C 2.412 179.037 176.600 0.041 0.000 0.968 24 E CA 1.441 57.893 56.400 0.086 0.000 0.813 24 E CB -1.157 28.689 29.700 0.244 0.000 0.780 24 E HN 0.560 nan 8.360 nan 0.000 0.455 25 C N -0.698 118.655 119.300 0.088 0.000 2.926 25 C HA 0.624 5.084 4.460 -0.000 0.000 0.272 25 C C 1.772 176.803 174.990 0.069 0.000 1.249 25 C CA 0.358 59.420 59.018 0.074 0.000 1.691 25 C CB -0.214 27.581 27.740 0.091 0.000 1.983 25 C HN 0.530 nan 8.230 nan 0.000 0.615 26 G N 1.035 109.882 108.800 0.079 0.000 2.184 26 G HA2 0.005 3.965 3.960 -0.000 0.000 0.264 26 G HA3 0.005 3.965 3.960 -0.000 0.000 0.264 26 G C 0.363 175.339 174.900 0.126 0.000 0.975 26 G CA 0.405 45.559 45.100 0.089 0.000 0.642 26 G HN 1.675 nan 8.290 nan 0.000 0.536 27 A N 0.020 122.920 122.820 0.134 0.000 2.546 27 A HA 0.508 4.827 4.320 -0.000 0.000 0.243 27 A C 0.281 177.984 177.584 0.198 0.000 1.063 27 A CA 0.188 52.321 52.037 0.160 0.000 0.757 27 A CB 0.093 19.177 19.000 0.141 0.000 0.991 27 A HN 1.375 nan 8.150 nan 0.000 0.503 28 F N 2.881 122.872 119.950 0.068 0.000 2.506 28 F HA 0.254 4.781 4.527 -0.000 0.000 0.351 28 F C 1.054 176.900 175.800 0.077 0.000 1.136 28 F CA 0.608 58.644 58.000 0.060 0.000 1.298 28 F CB 0.105 39.129 39.000 0.041 0.000 1.145 28 F HN 0.854 nan 8.300 nan 0.000 0.593 29 N N 3.023 121.271 118.700 -0.754 0.000 2.641 29 N HA -0.145 4.595 4.740 -0.000 0.000 0.267 29 N C -2.754 172.691 175.510 -0.109 0.000 1.087 29 N CA 0.322 53.032 53.050 -0.566 0.000 0.731 29 N CB -0.791 37.323 38.487 -0.621 0.000 0.886 29 N HN 0.294 nan 8.380 nan 0.000 0.547 30 P HA 0.071 nan 4.420 nan 0.000 0.271 30 P C -0.357 177.097 177.300 0.256 0.000 1.220 30 P CA 0.134 63.357 63.100 0.205 0.000 0.768 30 P CB 1.001 32.874 31.700 0.288 0.000 0.848 31 Q N 1.492 121.429 119.800 0.227 0.000 2.188 31 Q HA 0.154 4.494 4.340 -0.000 0.000 0.212 31 Q C -0.704 175.159 176.000 -0.228 0.000 0.846 31 Q CA 0.336 56.163 55.803 0.040 0.000 0.989 31 Q CB 0.124 28.837 28.738 -0.041 0.000 1.114 31 Q HN 0.563 nan 8.270 nan 0.000 0.488 32 W N 0.009 121.331 121.300 0.037 0.000 2.962 32 W HA 0.562 5.221 4.660 -0.001 0.000 0.341 32 W C -0.278 176.157 176.519 -0.140 0.000 1.155 32 W CA -0.898 56.417 57.345 -0.050 0.000 1.165 32 W CB 1.270 30.702 29.460 -0.047 0.000 1.435 32 W HN -0.221 nan 8.180 nan 0.000 0.546 33 V N -0.929 118.996 119.914 0.019 0.000 3.130 33 V HA 0.800 4.919 4.120 -0.000 0.000 0.310 33 V C -0.970 175.037 176.094 -0.145 0.000 1.158 33 V CA -1.107 61.077 62.300 -0.194 0.000 1.029 33 V CB 1.646 33.194 31.823 -0.457 0.000 1.057 33 V HN 0.474 nan 8.190 nan 0.000 0.436 34 S N 1.179 116.785 115.700 -0.156 0.000 2.528 34 S HA 0.420 4.890 4.470 -0.000 0.000 0.303 34 S C 0.740 175.301 174.600 -0.066 0.000 1.123 34 S CA -0.145 58.007 58.200 -0.081 0.000 1.138 34 S CB 0.711 63.918 63.200 0.012 0.000 0.984 34 S HN 0.891 nan 8.310 nan 0.000 0.474 35 V N 4.907 124.771 119.914 -0.083 0.000 2.278 35 V HA -0.220 3.899 4.120 -0.000 0.000 0.251 35 V C 2.597 178.607 176.094 -0.139 0.000 1.062 35 V CA 2.744 65.008 62.300 -0.059 0.000 1.038 35 V CB -1.330 30.500 31.823 0.012 0.000 0.646 35 V HN 0.903 nan 8.190 nan 0.000 0.447 36 T N -0.752 113.672 114.554 -0.217 0.000 2.718 36 T HA -0.282 4.068 4.350 -0.000 0.000 0.266 36 T C 1.311 175.478 174.700 -0.889 0.000 1.033 36 T CA 2.548 64.308 62.100 -0.566 0.000 1.151 36 T CB -0.384 68.094 68.868 -0.651 0.000 0.853 36 T HN 0.703 nan 8.240 nan 0.000 0.466 37 Y N -0.855 119.314 120.300 -0.218 0.000 2.563 37 Y HA 0.487 5.037 4.550 0.000 0.000 0.250 37 Y C 1.679 177.502 175.900 -0.130 0.000 1.126 37 Y CA -0.488 57.438 58.100 -0.291 0.000 1.231 37 Y CB 0.242 38.300 38.460 -0.669 0.000 1.288 37 Y HN 0.213 nan 8.280 nan 0.000 0.537 38 G N 2.114 110.904 108.800 -0.016 0.000 2.225 38 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.267 38 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.267 38 G C 0.147 175.109 174.900 0.102 0.000 1.024 38 G CA 0.584 45.702 45.100 0.030 0.000 0.784 38 G HN 0.546 nan 8.290 nan 0.000 0.507 39 I N -3.973 116.623 120.570 0.043 0.000 2.566 39 I HA 0.822 4.992 4.170 -0.000 0.000 0.303 39 I C -0.075 176.074 176.117 0.053 0.000 0.983 39 I CA -1.778 59.591 61.300 0.116 0.000 1.235 39 I CB 0.924 38.858 38.000 -0.111 0.000 1.386 39 I HN -0.058 nan 8.210 nan 0.000 0.494 40 W N 6.517 127.879 121.300 0.103 0.000 2.417 40 W HA 0.701 5.360 4.660 -0.000 0.000 0.315 40 W C -0.363 176.241 176.519 0.142 0.000 1.045 40 W CA -0.577 56.834 57.345 0.111 0.000 1.221 40 W CB 1.267 30.781 29.460 0.091 0.000 1.309 40 W HN 0.438 nan 8.180 nan 0.000 0.453 41 I N 1.615 122.344 120.570 0.265 0.000 2.785 41 I HA 0.687 4.857 4.170 -0.000 0.000 0.302 41 I C 0.384 176.643 176.117 0.236 0.000 1.069 41 I CA -1.255 60.166 61.300 0.203 0.000 1.045 41 I CB 1.280 39.290 38.000 0.018 0.000 1.236 41 I HN 0.442 nan 8.210 nan 0.000 0.429 42 C N 3.802 123.215 119.300 0.188 0.000 2.639 42 C HA 0.293 4.752 4.460 -0.000 0.000 0.360 42 C C 1.877 176.910 174.990 0.071 0.000 1.351 42 C CA -0.473 58.654 59.018 0.183 0.000 2.408 42 C CB 0.798 28.622 27.740 0.138 0.000 2.517 42 C HN 0.995 nan 8.230 nan 0.000 0.696 43 L N 0.849 122.100 121.223 0.046 0.000 2.042 43 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 43 L C 2.595 179.295 176.870 -0.284 0.000 1.076 43 L CA 2.058 56.710 54.840 -0.313 0.000 0.749 43 L CB -1.152 40.904 42.059 -0.006 0.000 0.893 43 L HN 0.908 nan 8.230 nan 0.000 0.432 44 E N -1.093 119.051 120.200 -0.093 0.000 2.051 44 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 44 E C 2.181 178.754 176.600 -0.046 0.000 0.991 44 E CA 1.741 58.105 56.400 -0.059 0.000 0.799 44 E CB -0.200 29.502 29.700 0.003 0.000 0.748 44 E HN 0.645 nan 8.360 nan 0.000 0.449 45 C N 0.515 119.815 119.300 0.001 0.000 2.435 45 C HA -0.081 4.379 4.460 -0.000 0.000 0.279 45 C C 3.114 178.135 174.990 0.050 0.000 1.321 45 C CA 0.996 60.062 59.018 0.080 0.000 1.752 45 C CB -1.011 26.816 27.740 0.144 0.000 1.959 45 C HN 0.532 nan 8.230 nan 0.000 0.500 46 S N 1.393 117.014 115.700 -0.131 0.000 2.399 46 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 46 S C 1.937 176.409 174.600 -0.213 0.000 1.022 46 S CA 1.764 59.816 58.200 -0.247 0.000 0.983 46 S CB -0.746 62.076 63.200 -0.630 0.000 0.803 46 S HN 0.581 nan 8.310 nan 0.000 0.480 47 G N 1.872 110.543 108.800 -0.215 0.000 2.404 47 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.215 47 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.215 47 G C 1.740 176.609 174.900 -0.051 0.000 1.174 47 G CA 0.361 45.370 45.100 -0.151 0.000 0.780 47 G HN 0.507 nan 8.290 nan 0.000 0.537 48 R N -0.523 119.978 120.500 0.002 0.000 2.081 48 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 48 R C 2.252 178.557 176.300 0.008 0.000 1.131 48 R CA 1.189 57.308 56.100 0.032 0.000 0.960 48 R CB -0.652 29.692 30.300 0.073 0.000 0.856 48 R HN 0.441 nan 8.270 nan 0.000 0.436 49 H N 0.498 119.532 119.070 -0.061 0.000 2.387 49 H HA -0.008 4.548 4.556 -0.001 0.000 0.299 49 H C 2.240 177.511 175.328 -0.095 0.000 1.090 49 H CA 1.347 57.336 56.048 -0.098 0.000 1.332 49 H CB 0.182 29.881 29.762 -0.106 0.000 1.386 49 H HN 0.166 nan 8.280 nan 0.000 0.516 50 R N -0.215 120.294 120.500 0.014 0.000 2.105 50 R HA -0.100 4.239 4.340 -0.000 0.000 0.239 50 R C 2.573 178.862 176.300 -0.019 0.000 1.135 50 R CA 0.946 57.031 56.100 -0.026 0.000 0.967 50 R CB -0.453 29.806 30.300 -0.068 0.000 0.861 50 R HN 0.274 nan 8.270 nan 0.000 0.442 51 G N 1.065 109.854 108.800 -0.019 0.000 2.448 51 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.219 51 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.219 51 G C 1.423 176.315 174.900 -0.014 0.000 1.127 51 G CA 0.332 45.426 45.100 -0.010 0.000 0.766 51 G HN 0.157 nan 8.290 nan 0.000 0.552 52 L N 0.151 121.351 121.223 -0.040 0.000 2.131 52 L HA 0.205 4.545 4.340 -0.000 0.000 0.210 52 L C 1.449 178.322 176.870 0.006 0.000 1.092 52 L CA 0.826 55.644 54.840 -0.037 0.000 0.759 52 L CB -0.586 41.398 42.059 -0.125 0.000 0.903 52 L HN 0.430 nan 8.230 nan 0.000 0.435 53 G N -1.565 107.243 108.800 0.012 0.000 2.841 53 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.684 53 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.684 53 G C 0.222 175.152 174.900 0.051 0.000 1.273 53 G CA -0.453 44.667 45.100 0.034 0.000 0.811 53 G HN -0.040 nan 8.290 nan 0.000 0.631 54 V N -1.558 118.396 119.914 0.066 0.000 2.453 54 V HA -0.092 4.028 4.120 -0.000 0.000 0.252 54 V C 2.741 178.876 176.094 0.067 0.000 1.068 54 V CA 3.388 65.755 62.300 0.111 0.000 1.070 54 V CB -1.890 30.012 31.823 0.132 0.000 0.664 54 V HN 2.218 nan 8.190 nan 0.000 0.461 55 H N -0.237 118.856 119.070 0.039 0.000 2.389 55 H HA 0.236 4.792 4.556 -0.000 0.000 0.299 55 H C 2.176 177.517 175.328 0.022 0.000 1.081 55 H CA 1.881 57.939 56.048 0.017 0.000 1.345 55 H CB -0.338 29.453 29.762 0.048 0.000 1.393 55 H HN 0.527 nan 8.280 nan 0.000 0.520 56 L N -0.859 120.404 121.223 0.066 0.000 2.249 56 L HA 0.168 4.508 4.340 -0.000 0.000 0.207 56 L C 0.719 177.665 176.870 0.126 0.000 1.090 56 L CA 0.793 55.698 54.840 0.109 0.000 0.802 56 L CB 0.633 42.771 42.059 0.132 0.000 0.947 56 L HN 0.423 nan 8.230 nan 0.000 0.453 57 S N -0.930 114.819 115.700 0.082 0.000 2.652 57 S HA 0.298 4.768 4.470 -0.000 0.000 0.273 57 S C -1.427 173.246 174.600 0.122 0.000 1.172 57 S CA -0.563 57.709 58.200 0.119 0.000 1.009 57 S CB 0.728 63.997 63.200 0.115 0.000 1.094 57 S HN 0.039 nan 8.310 nan 0.000 0.471 58 F N 6.698 126.598 119.950 -0.083 0.000 2.303 58 F HA 0.566 5.094 4.527 0.001 0.000 0.368 58 F C -0.430 175.303 175.800 -0.112 0.000 1.105 58 F CA -0.602 57.329 58.000 -0.115 0.000 1.153 58 F CB 0.558 39.454 39.000 -0.173 0.000 1.362 58 F HN 0.311 nan 8.300 nan 0.000 0.511 59 V N 7.210 126.895 119.914 -0.382 0.000 2.461 59 V HA 0.508 4.628 4.120 -0.000 0.000 0.275 59 V C 0.146 175.989 176.094 -0.418 0.000 1.047 59 V CA -0.504 61.627 62.300 -0.280 0.000 0.955 59 V CB 0.953 32.706 31.823 -0.117 0.000 0.988 59 V HN 0.571 nan 8.190 nan 0.000 0.471 60 R N 2.363 122.698 120.500 -0.274 0.000 2.837 60 R HA 0.544 4.883 4.340 -0.000 0.000 0.271 60 R C -0.647 175.596 176.300 -0.095 0.000 0.993 60 R CA -0.670 55.248 56.100 -0.304 0.000 0.931 60 R CB 2.197 32.077 30.300 -0.700 0.000 1.206 60 R HN 0.625 nan 8.270 nan 0.000 0.474 61 S N 0.535 116.038 115.700 -0.328 0.000 2.475 61 S HA 0.294 4.764 4.470 -0.000 0.000 0.281 61 S C 1.329 175.746 174.600 -0.306 0.000 1.198 61 S CA -0.260 57.451 58.200 -0.814 0.000 1.063 61 S CB 1.099 63.665 63.200 -1.056 0.000 0.972 61 S HN 0.547 nan 8.310 nan 0.000 0.486 62 V N 5.098 124.797 119.914 -0.358 0.000 2.515 62 V HA -0.049 4.071 4.120 -0.000 0.000 0.250 62 V C 2.337 178.320 176.094 -0.184 0.000 1.058 62 V CA 2.598 64.786 62.300 -0.188 0.000 1.064 62 V CB -1.414 30.334 31.823 -0.125 0.000 0.675 62 V HN 0.901 nan 8.190 nan 0.000 0.461 63 T N -0.489 113.903 114.554 -0.270 0.000 2.674 63 T HA 0.094 4.444 4.350 -0.000 0.000 0.265 63 T C 0.831 175.454 174.700 -0.129 0.000 1.039 63 T CA 2.020 64.008 62.100 -0.187 0.000 1.150 63 T CB -0.121 68.626 68.868 -0.201 0.000 0.864 63 T HN 0.633 nan 8.240 nan 0.000 0.427 64 M N 0.701 120.216 119.600 -0.141 0.000 2.296 64 M HA 0.392 4.871 4.480 -0.000 0.000 0.268 64 M C -2.625 173.645 176.300 -0.049 0.000 1.048 64 M CA -0.471 54.794 55.300 -0.059 0.000 0.966 64 M CB 1.928 34.498 32.600 -0.050 0.000 1.912 64 M HN -0.061 nan 8.290 nan 0.000 0.484 65 D N 2.398 122.824 120.400 0.042 0.000 2.755 65 D HA 0.360 5.000 4.640 -0.000 0.000 0.277 65 D C -1.450 174.890 176.300 0.067 0.000 1.261 65 D CA -0.169 53.833 54.000 0.002 0.000 0.759 65 D CB 1.956 42.690 40.800 -0.109 0.000 1.279 65 D HN 0.724 nan 8.370 nan 0.000 0.420 66 K N 0.849 121.221 120.400 -0.047 0.000 2.310 66 K HA 0.414 4.734 4.320 -0.000 0.000 0.290 66 K C -0.601 175.959 176.600 -0.067 0.000 1.077 66 K CA -0.238 56.045 56.287 -0.006 0.000 0.922 66 K CB -0.108 32.380 32.500 -0.021 0.000 1.057 66 K HN 0.279 nan 8.250 nan 0.000 0.479 67 W N 1.639 122.926 121.300 -0.021 0.000 2.551 67 W HA 0.465 5.125 4.660 -0.001 0.000 0.330 67 W C 0.448 176.961 176.519 -0.011 0.000 1.063 67 W CA -0.427 56.908 57.345 -0.017 0.000 1.222 67 W CB 1.762 31.197 29.460 -0.041 0.000 1.349 67 W HN 0.513 nan 8.180 nan 0.000 0.536 68 K N 1.400 121.926 120.400 0.209 0.000 2.208 68 K HA 0.160 4.480 4.320 -0.000 0.000 0.247 68 K C 0.325 177.015 176.600 0.149 0.000 0.953 68 K CA -0.845 55.512 56.287 0.117 0.000 0.837 68 K CB 1.808 34.325 32.500 0.027 0.000 1.131 68 K HN 0.318 nan 8.250 nan 0.000 0.431 69 D N 1.204 121.654 120.400 0.083 0.000 2.144 69 D HA -0.149 4.491 4.640 -0.000 0.000 0.199 69 D C 1.563 177.895 176.300 0.053 0.000 0.984 69 D CA 1.106 55.143 54.000 0.062 0.000 0.834 69 D CB 0.164 40.981 40.800 0.027 0.000 0.955 69 D HN 0.377 nan 8.370 nan 0.000 0.465 70 I N 1.508 122.094 120.570 0.026 0.000 2.286 70 I HA -0.210 3.960 4.170 -0.000 0.000 0.248 70 I C 1.909 178.035 176.117 0.014 0.000 1.115 70 I CA 1.365 62.661 61.300 -0.006 0.000 1.392 70 I CB -0.182 37.790 38.000 -0.046 0.000 1.065 70 I HN -0.014 nan 8.210 nan 0.000 0.418 71 E N -0.191 120.048 120.200 0.065 0.000 2.110 71 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 71 E C 2.223 179.009 176.600 0.309 0.000 0.988 71 E CA 1.386 57.864 56.400 0.129 0.000 0.804 71 E CB -0.246 29.497 29.700 0.073 0.000 0.745 71 E HN 0.458 nan 8.360 nan 0.000 0.458 72 L N 0.928 122.334 121.223 0.305 0.000 2.156 72 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 72 L C 2.291 179.203 176.870 0.070 0.000 1.095 72 L CA 0.706 55.643 54.840 0.162 0.000 0.770 72 L CB -0.098 41.992 42.059 0.051 0.000 0.914 72 L HN -0.024 nan 8.230 nan 0.000 0.439 73 E N 0.433 120.660 120.200 0.045 0.000 2.150 73 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 73 E C 2.120 178.705 176.600 -0.024 0.000 0.985 73 E CA 0.976 57.377 56.400 0.001 0.000 0.814 73 E CB -0.031 29.659 29.700 -0.016 0.000 0.752 73 E HN 0.423 nan 8.360 nan 0.000 0.466 74 K N -0.166 120.220 120.400 -0.023 0.000 2.097 74 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 74 K C 2.069 178.646 176.600 -0.040 0.000 1.050 74 K CA 0.892 57.133 56.287 -0.075 0.000 0.938 74 K CB -0.014 32.431 32.500 -0.093 0.000 0.718 74 K HN 0.041 nan 8.250 nan 0.000 0.442 75 M N 1.085 120.707 119.600 0.038 0.000 2.159 75 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 75 M C 1.761 178.116 176.300 0.093 0.000 1.063 75 M CA 1.688 57.032 55.300 0.073 0.000 1.110 75 M CB -0.628 32.023 32.600 0.084 0.000 1.374 75 M HN 0.050 nan 8.290 nan 0.000 0.411 76 K N -0.036 120.396 120.400 0.052 0.000 2.025 76 K HA -0.038 4.282 4.320 -0.000 0.000 0.207 76 K C 2.088 178.698 176.600 0.016 0.000 1.049 76 K CA 1.473 57.784 56.287 0.041 0.000 0.933 76 K CB -0.227 32.282 32.500 0.015 0.000 0.714 76 K HN 0.286 nan 8.250 nan 0.000 0.438 77 A N 1.421 124.218 122.820 -0.039 0.000 1.969 77 A HA 0.018 4.337 4.320 -0.000 0.000 0.218 77 A C 1.534 179.046 177.584 -0.121 0.000 1.169 77 A CA 1.433 53.406 52.037 -0.107 0.000 0.635 77 A CB -0.730 18.156 19.000 -0.190 0.000 0.810 77 A HN 0.377 nan 8.150 nan 0.000 0.445 78 G N -1.899 106.863 108.800 -0.064 0.000 2.504 78 G HA2 0.548 4.508 3.960 -0.000 0.000 0.257 78 G HA3 0.548 4.508 3.960 -0.000 0.000 0.257 78 G C 0.230 175.256 174.900 0.209 0.000 1.451 78 G CA -0.060 45.075 45.100 0.057 0.000 1.059 78 G HN 1.514 nan 8.290 nan 0.000 0.550 79 G N -1.981 106.995 108.800 0.294 0.000 2.329 79 G HA2 0.151 4.111 3.960 -0.000 0.000 0.308 79 G HA3 0.151 4.111 3.960 -0.000 0.000 0.308 79 G C 0.081 175.156 174.900 0.291 0.000 1.587 79 G CA -0.037 45.240 45.100 0.296 0.000 0.978 79 G HN 0.444 nan 8.290 nan 0.000 0.685 80 N N 0.146 119.030 118.700 0.308 0.000 2.058 80 N HA -0.070 4.670 4.740 -0.000 0.000 0.191 80 N C 2.754 178.491 175.510 0.378 0.000 1.037 80 N CA 2.157 55.439 53.050 0.387 0.000 0.848 80 N CB -0.361 38.374 38.487 0.413 0.000 1.021 80 N HN 0.881 nan 8.380 nan 0.000 0.422 81 A N 1.194 124.164 122.820 0.249 0.000 1.930 81 A HA -0.113 4.206 4.320 -0.000 0.000 0.217 81 A C 2.099 179.794 177.584 0.184 0.000 1.175 81 A CA 1.280 53.431 52.037 0.189 0.000 0.627 81 A CB -0.317 18.761 19.000 0.129 0.000 0.815 81 A HN 0.264 nan 8.150 nan 0.000 0.443 82 K N -1.397 119.131 120.400 0.213 0.000 2.002 82 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 82 K C 1.833 178.499 176.600 0.111 0.000 1.048 82 K CA 1.601 58.037 56.287 0.249 0.000 0.930 82 K CB -0.394 32.331 32.500 0.376 0.000 0.714 82 K HN 0.432 nan 8.250 nan 0.000 0.438 83 F N 2.432 122.198 119.950 -0.306 0.000 2.134 83 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 83 F C 2.406 178.103 175.800 -0.171 0.000 1.097 83 F CA 1.207 58.730 58.000 -0.794 0.000 1.264 83 F CB -0.336 38.243 39.000 -0.702 0.000 1.001 83 F HN -0.070 nan 8.300 nan 0.000 0.479 84 R N 0.463 121.054 120.500 0.152 0.000 2.070 84 R HA -0.188 4.151 4.340 -0.000 0.000 0.233 84 R C 2.162 178.427 176.300 -0.059 0.000 1.137 84 R CA 2.100 58.243 56.100 0.072 0.000 0.945 84 R CB -0.463 29.923 30.300 0.144 0.000 0.845 84 R HN 0.311 nan 8.270 nan 0.000 0.430 85 E N -0.584 119.625 120.200 0.015 0.000 2.153 85 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 85 E C 1.638 178.249 176.600 0.017 0.000 0.988 85 E CA 1.397 57.799 56.400 0.004 0.000 0.811 85 E CB -0.175 29.567 29.700 0.069 0.000 0.746 85 E HN 0.314 nan 8.360 nan 0.000 0.466 86 F N 0.872 120.779 119.950 -0.071 0.000 2.084 86 F HA -0.124 4.402 4.527 -0.001 0.000 0.296 86 F C 1.805 177.567 175.800 -0.063 0.000 1.111 86 F CA 1.166 59.163 58.000 -0.004 0.000 1.224 86 F CB -0.149 38.882 39.000 0.052 0.000 0.991 86 F HN -0.085 nan 8.300 nan 0.000 0.471 87 L N 0.303 121.474 121.223 -0.086 0.000 2.043 87 L HA -0.260 4.079 4.340 -0.000 0.000 0.212 87 L C 2.345 178.859 176.870 -0.592 0.000 1.075 87 L CA 1.906 56.626 54.840 -0.200 0.000 0.752 87 L CB -0.777 41.187 42.059 -0.158 0.000 0.891 87 L HN 0.197 nan 8.230 nan 0.000 0.432 88 E N -0.552 119.204 120.200 -0.740 0.000 2.265 88 E HA -0.148 4.201 4.350 -0.000 0.000 0.196 88 E C 1.319 177.622 176.600 -0.495 0.000 0.996 88 E CA 1.137 57.001 56.400 -0.893 0.000 0.832 88 E CB 0.020 29.390 29.700 -0.550 0.000 0.756 88 E HN 0.441 nan 8.360 nan 0.000 0.491 89 S N 0.707 116.190 115.700 -0.361 0.000 2.577 89 S HA 0.185 4.654 4.470 -0.000 0.000 0.239 89 S C -0.060 174.372 174.600 -0.279 0.000 1.236 89 S CA -0.610 57.440 58.200 -0.250 0.000 1.233 89 S CB 0.302 63.401 63.200 -0.169 0.000 0.908 89 S HN -0.068 nan 8.310 nan 0.000 0.493 90 Q N 0.110 119.768 119.800 -0.235 0.000 2.389 90 Q HA 0.474 4.813 4.340 -0.000 0.000 0.277 90 Q C 0.991 176.979 176.000 -0.020 0.000 1.082 90 Q CA -0.060 55.664 55.803 -0.131 0.000 0.810 90 Q CB 1.657 30.333 28.738 -0.104 0.000 1.374 90 Q HN 0.464 nan 8.270 nan 0.000 0.422 91 E N 1.922 122.131 120.200 0.015 0.000 2.047 91 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 91 E C 0.974 177.603 176.600 0.049 0.000 0.987 91 E CA 1.949 58.368 56.400 0.031 0.000 0.799 91 E CB -0.438 29.287 29.700 0.041 0.000 0.752 91 E HN 0.760 nan 8.360 nan 0.000 0.449 92 D N -1.182 119.284 120.400 0.110 0.000 2.371 92 D HA -0.097 4.542 4.640 -0.000 0.000 0.221 92 D C 0.556 176.901 176.300 0.074 0.000 0.986 92 D CA -0.133 53.963 54.000 0.160 0.000 0.899 92 D CB -0.889 40.084 40.800 0.288 0.000 0.902 92 D HN 0.486 nan 8.370 nan 0.000 0.530 93 Y N 1.862 122.045 120.300 -0.195 0.000 2.717 93 Y HA 0.180 4.729 4.550 -0.001 0.000 0.330 93 Y C -0.557 174.797 175.900 -0.911 0.000 1.217 93 Y CA -0.025 57.697 58.100 -0.630 0.000 1.506 93 Y CB 0.464 38.695 38.460 -0.383 0.000 1.268 93 Y HN -0.230 nan 8.280 nan 0.000 0.561 94 D N 8.503 127.454 120.400 -2.416 0.000 2.542 94 D HA 0.289 4.929 4.640 -0.000 0.000 0.252 94 D C -2.166 173.023 176.300 -1.852 0.000 1.222 94 D CA -2.323 50.538 54.000 -1.899 0.000 0.895 94 D CB 1.917 41.756 40.800 -1.603 0.000 1.207 94 D HN 0.321 nan 8.370 nan 0.000 0.558 95 P HA 0.003 nan 4.420 nan 0.000 0.230 95 P C 0.750 177.777 177.300 -0.456 0.000 1.158 95 P CA 0.309 62.940 63.100 -0.781 0.000 0.769 95 P CB 0.184 31.603 31.700 -0.468 0.000 0.807 96 C N -2.054 116.926 119.300 -0.532 0.000 2.754 96 C HA 0.221 4.681 4.460 -0.000 0.000 0.276 96 C C 1.060 176.012 174.990 -0.063 0.000 1.264 96 C CA -1.045 57.757 59.018 -0.360 0.000 1.700 96 C CB -1.936 25.426 27.740 -0.629 0.000 1.885 96 C HN 0.227 nan 8.230 nan 0.000 0.607 97 W N 3.014 124.192 121.300 -0.203 0.000 2.231 97 W HA 0.219 4.879 4.660 -0.001 0.000 0.341 97 W C 1.036 177.523 176.519 -0.055 0.000 1.298 97 W CA 0.072 57.337 57.345 -0.133 0.000 1.266 97 W CB 0.291 29.641 29.460 -0.183 0.000 1.172 97 W HN 0.337 nan 8.180 nan 0.000 0.568 98 S N 2.855 118.683 115.700 0.212 0.000 2.617 98 S HA 0.139 4.608 4.470 -0.000 0.000 0.269 98 S C 0.949 175.591 174.600 0.070 0.000 1.292 98 S CA -0.759 57.519 58.200 0.130 0.000 1.010 98 S CB 1.310 64.573 63.200 0.105 0.000 0.944 98 S HN 0.472 nan 8.310 nan 0.000 0.536 99 L N 1.457 122.734 121.223 0.090 0.000 2.021 99 L HA -0.207 4.133 4.340 -0.000 0.000 0.215 99 L C 2.966 179.889 176.870 0.089 0.000 1.074 99 L CA 2.286 57.196 54.840 0.117 0.000 0.760 99 L CB -0.705 41.437 42.059 0.137 0.000 0.889 99 L HN 0.998 nan 8.230 nan 0.000 0.433 100 Q N -0.692 119.136 119.800 0.046 0.000 2.077 100 Q HA -0.277 4.062 4.340 -0.000 0.000 0.206 100 Q C 1.976 177.949 176.000 -0.045 0.000 0.989 100 Q CA 2.336 58.152 55.803 0.022 0.000 0.853 100 Q CB -0.115 28.631 28.738 0.013 0.000 0.907 100 Q HN 0.812 nan 8.270 nan 0.000 0.418 101 E N -0.619 119.502 120.200 -0.131 0.000 2.318 101 E HA -0.103 4.246 4.350 -0.000 0.000 0.193 101 E C 1.791 177.902 176.600 -0.815 0.000 0.998 101 E CA 0.356 56.585 56.400 -0.285 0.000 0.859 101 E CB -0.131 29.495 29.700 -0.124 0.000 0.812 101 E HN 0.155 nan 8.360 nan 0.000 0.492 102 K N 0.660 120.545 120.400 -0.858 0.000 2.097 102 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 102 K C 1.185 177.154 176.600 -1.052 0.000 1.050 102 K CA 1.223 56.736 56.287 -1.291 0.000 0.938 102 K CB -0.069 32.011 32.500 -0.700 0.000 0.718 102 K HN 0.227 nan 8.250 nan 0.000 0.442 103 Y N 0.197 120.306 120.300 -0.319 0.000 2.517 103 Y HA 0.072 4.622 4.550 -0.001 0.000 0.281 103 Y C 1.743 177.611 175.900 -0.054 0.000 1.125 103 Y CA 0.155 58.170 58.100 -0.142 0.000 1.283 103 Y CB 0.277 38.683 38.460 -0.090 0.000 1.042 103 Y HN 0.121 nan 8.280 nan 0.000 0.547 104 N N 0.037 118.738 118.700 0.002 0.000 2.446 104 N HA -0.045 4.695 4.740 -0.000 0.000 0.179 104 N C 0.743 176.393 175.510 0.233 0.000 1.054 104 N CA 0.632 53.779 53.050 0.162 0.000 0.905 104 N CB -0.163 38.389 38.487 0.108 0.000 0.973 104 N HN 0.222 nan 8.380 nan 0.000 0.448 105 S N -0.313 115.353 115.700 -0.057 0.000 2.572 105 S HA 0.014 4.484 4.470 -0.000 0.000 0.267 105 S C 1.505 176.212 174.600 0.178 0.000 1.361 105 S CA -0.431 57.777 58.200 0.014 0.000 1.009 105 S CB 1.759 64.726 63.200 -0.388 0.000 0.888 105 S HN 0.096 nan 8.310 nan 0.000 0.553 106 R N 1.318 122.007 120.500 0.316 0.000 2.090 106 R HA 0.086 4.426 4.340 -0.000 0.000 0.228 106 R C 2.791 179.233 176.300 0.236 0.000 1.110 106 R CA 1.414 57.696 56.100 0.303 0.000 0.973 106 R CB -1.934 28.611 30.300 0.408 0.000 0.869 106 R HN 0.932 nan 8.270 nan 0.000 0.440 107 A N 0.158 123.172 122.820 0.323 0.000 1.978 107 A HA 0.031 4.351 4.320 -0.000 0.000 0.220 107 A C 2.464 180.376 177.584 0.548 0.000 1.170 107 A CA 1.841 54.142 52.037 0.440 0.000 0.636 107 A CB -0.823 18.439 19.000 0.437 0.000 0.810 107 A HN 0.636 nan 8.150 nan 0.000 0.448 108 A N -0.309 122.704 122.820 0.321 0.000 1.874 108 A HA 0.305 4.625 4.320 -0.000 0.000 0.214 108 A C 2.497 180.231 177.584 0.250 0.000 1.189 108 A CA 1.621 53.886 52.037 0.381 0.000 0.615 108 A CB -1.015 18.090 19.000 0.175 0.000 0.830 108 A HN 1.021 nan 8.150 nan 0.000 0.443 109 A N -0.084 122.670 122.820 -0.110 0.000 1.940 109 A HA -0.079 4.240 4.320 -0.000 0.000 0.219 109 A C 2.168 179.695 177.584 -0.095 0.000 1.176 109 A CA 1.579 53.366 52.037 -0.417 0.000 0.631 109 A CB -0.610 17.706 19.000 -1.140 0.000 0.814 109 A HN 0.477 nan 8.150 nan 0.000 0.446 110 L N -2.638 118.679 121.223 0.156 0.000 2.027 110 L HA -0.108 4.231 4.340 -0.000 0.000 0.206 110 L C 2.468 179.338 176.870 0.001 0.000 1.074 110 L CA 1.467 56.506 54.840 0.332 0.000 0.745 110 L CB -0.546 41.932 42.059 0.700 0.000 0.898 110 L HN 0.436 nan 8.230 nan 0.000 0.433 111 F N 0.590 120.411 119.950 -0.215 0.000 2.234 111 F HA -0.150 4.377 4.527 0.000 0.000 0.299 111 F C 2.747 178.243 175.800 -0.506 0.000 1.087 111 F CA 1.228 58.865 58.000 -0.606 0.000 1.340 111 F CB -0.187 38.596 39.000 -0.362 0.000 1.031 111 F HN -0.117 nan 8.300 nan 0.000 0.500 112 R N 0.004 120.363 120.500 -0.235 0.000 2.094 112 R HA -0.247 4.092 4.340 -0.000 0.000 0.239 112 R C 1.949 177.973 176.300 -0.460 0.000 1.137 112 R CA 2.229 58.071 56.100 -0.430 0.000 0.943 112 R CB -0.814 29.292 30.300 -0.322 0.000 0.850 112 R HN 0.317 nan 8.270 nan 0.000 0.433 113 D N -0.032 120.154 120.400 -0.358 0.000 2.144 113 D HA -0.157 4.483 4.640 -0.000 0.000 0.200 113 D C 1.907 177.834 176.300 -0.622 0.000 0.978 113 D CA 1.244 55.080 54.000 -0.274 0.000 0.833 113 D CB 0.127 40.959 40.800 0.052 0.000 0.961 113 D HN 0.063 nan 8.370 nan 0.000 0.470 114 K N -0.215 119.429 120.400 -1.260 0.000 2.057 114 K HA -0.104 4.215 4.320 -0.000 0.000 0.207 114 K C 1.913 177.876 176.600 -1.062 0.000 1.049 114 K CA 0.948 56.110 56.287 -1.876 0.000 0.931 114 K CB -0.066 31.075 32.500 -2.265 0.000 0.714 114 K HN 0.023 nan 8.250 nan 0.000 0.440 115 V N 0.711 120.041 119.914 -0.974 0.000 2.295 115 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 115 V C 2.312 178.131 176.094 -0.458 0.000 1.049 115 V CA 1.519 63.397 62.300 -0.704 0.000 1.024 115 V CB -0.095 31.308 31.823 -0.701 0.000 0.648 115 V HN 0.185 nan 8.190 nan 0.000 0.447 116 V N 0.044 119.709 119.914 -0.416 0.000 2.295 116 V HA -0.279 3.840 4.120 -0.000 0.000 0.246 116 V C 2.647 178.616 176.094 -0.208 0.000 1.049 116 V CA 2.172 64.309 62.300 -0.273 0.000 1.024 116 V CB -0.985 30.701 31.823 -0.229 0.000 0.648 116 V HN 0.576 nan 8.190 nan 0.000 0.447 117 A N -0.334 122.352 122.820 -0.223 0.000 1.858 117 A HA -0.153 4.166 4.320 -0.000 0.000 0.216 117 A C 2.165 179.686 177.584 -0.105 0.000 1.190 117 A CA 1.854 53.831 52.037 -0.100 0.000 0.617 117 A CB -0.619 18.399 19.000 0.031 0.000 0.827 117 A HN 0.491 nan 8.150 nan 0.000 0.443 118 L N -0.707 120.408 121.223 -0.181 0.000 2.131 118 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 118 L C 2.966 179.769 176.870 -0.111 0.000 1.092 118 L CA 0.892 55.652 54.840 -0.133 0.000 0.759 118 L CB -0.474 41.477 42.059 -0.179 0.000 0.903 118 L HN 0.451 nan 8.230 nan 0.000 0.435 119 A N -0.401 122.336 122.820 -0.138 0.000 2.014 119 A HA -0.157 4.163 4.320 -0.000 0.000 0.218 119 A C 2.059 179.599 177.584 -0.072 0.000 1.163 119 A CA 1.168 53.143 52.037 -0.103 0.000 0.652 119 A CB -0.264 18.663 19.000 -0.123 0.000 0.808 119 A HN 0.421 nan 8.150 nan 0.000 0.449 120 E N -1.375 118.782 120.200 -0.072 0.000 2.489 120 E HA 0.230 4.579 4.350 -0.000 0.000 0.193 120 E C 1.063 177.645 176.600 -0.031 0.000 1.057 120 E CA 0.231 56.602 56.400 -0.049 0.000 0.866 120 E CB -0.111 29.560 29.700 -0.048 0.000 0.916 120 E HN 0.708 nan 8.360 nan 0.000 0.500 121 G N 2.255 111.036 108.800 -0.032 0.000 2.153 121 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.252 121 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.252 121 G C 0.124 175.022 174.900 -0.002 0.000 0.994 121 G CA 0.164 45.254 45.100 -0.016 0.000 0.698 121 G HN 0.160 nan 8.290 nan 0.000 0.521 122 R N 0.404 120.905 120.500 0.002 0.000 2.500 122 R HA 0.607 4.947 4.340 -0.000 0.000 0.275 122 R C 0.435 176.769 176.300 0.056 0.000 1.051 122 R CA 0.153 56.270 56.100 0.028 0.000 1.088 122 R CB 0.495 30.817 30.300 0.037 0.000 1.063 122 R HN 0.466 nan 8.270 nan 0.000 0.511 123 E N 1.934 122.175 120.200 0.067 0.000 2.313 123 E HA 0.076 4.425 4.350 -0.000 0.000 0.276 123 E C -1.438 175.259 176.600 0.162 0.000 1.031 123 E CA -0.414 56.041 56.400 0.093 0.000 0.857 123 E CB 0.841 30.575 29.700 0.056 0.000 1.040 123 E HN 0.580 nan 8.360 nan 0.000 0.408 124 W N 2.147 123.434 121.300 -0.022 0.000 2.573 124 W HA 0.512 5.172 4.660 -0.001 0.000 0.326 124 W C 0.133 176.657 176.519 0.008 0.000 1.049 124 W CA -0.642 56.691 57.345 -0.021 0.000 1.220 124 W CB 2.103 31.531 29.460 -0.054 0.000 1.373 124 W HN 0.511 nan 8.180 nan 0.000 0.507 125 S N 6.156 121.461 115.700 -0.659 0.000 2.433 125 S HA 0.155 4.625 4.470 -0.000 0.000 0.310 125 S C 0.488 174.372 174.600 -1.194 0.000 1.097 125 S CA -0.679 57.135 58.200 -0.643 0.000 1.103 125 S CB 0.876 63.853 63.200 -0.372 0.000 0.992 125 S HN 0.652 nan 8.310 nan 0.000 0.469 126 L N 5.884 126.620 121.223 -0.812 0.000 2.191 126 L HA 0.134 4.474 4.340 -0.000 0.000 0.212 126 L C 2.427 179.110 176.870 -0.312 0.000 1.103 126 L CA 2.728 57.214 54.840 -0.591 0.000 0.769 126 L CB -1.212 40.819 42.059 -0.048 0.000 0.908 126 L HN 0.902 nan 8.230 nan 0.000 0.438 127 E N -0.573 119.476 120.200 -0.253 0.000 2.152 127 E HA 0.185 4.535 4.350 -0.000 0.000 0.192 127 E C 1.428 177.944 176.600 -0.139 0.000 0.983 127 E CA 1.107 57.424 56.400 -0.138 0.000 0.818 127 E CB -0.770 28.869 29.700 -0.101 0.000 0.758 127 E HN 0.752 nan 8.360 nan 0.000 0.467 135 T N 5.584 119.773 114.554 -0.608 0.000 2.762 135 T HA 0.578 4.927 4.350 -0.000 0.000 0.303 135 T C -2.337 171.922 174.700 -0.735 0.000 0.977 135 T CA -1.409 60.401 62.100 -0.484 0.000 0.961 135 T CB 0.626 69.317 68.868 -0.295 0.000 0.944 135 T HN 0.023 nan 8.240 nan 0.000 0.481 136 P HA 0.370 nan 4.420 nan 0.000 0.271 136 P C -2.192 175.047 177.300 -0.100 0.000 1.216 136 P CA -0.872 62.166 63.100 -0.104 0.000 0.771 136 P CB 0.130 31.919 31.700 0.150 0.000 0.864 137 P HA 0.411 nan 4.420 nan 0.000 0.286 137 P C -0.320 176.976 177.300 -0.007 0.000 1.293 137 P CA -0.165 62.908 63.100 -0.044 0.000 0.770 137 P CB 0.212 31.901 31.700 -0.018 0.000 1.206 146 K N 0.569 120.962 120.400 -0.012 0.000 2.760 146 K HA 0.735 5.055 4.320 -0.000 0.000 0.285 146 K C 0.359 176.958 176.600 -0.001 0.000 1.016 146 K CA 0.697 56.982 56.287 -0.004 0.000 1.087 146 K CB 0.076 32.579 32.500 0.006 0.000 1.427 146 K HN 1.082 nan 8.250 nan 0.000 0.524 147 E N 0.662 120.870 120.200 0.013 0.000 2.366 147 E HA 0.369 4.719 4.350 -0.000 0.000 0.266 147 E C -0.329 176.287 176.600 0.026 0.000 1.015 147 E CA 0.366 56.780 56.400 0.023 0.000 0.906 147 E CB -0.316 29.410 29.700 0.045 0.000 0.979 147 E HN 0.536 nan 8.360 nan 0.000 0.443 148 M N 2.549 122.157 119.600 0.015 0.000 2.569 148 M HA 0.552 5.031 4.480 -0.000 0.000 0.279 148 M C -0.900 175.394 176.300 -0.010 0.000 1.253 148 M CA -0.931 54.373 55.300 0.006 0.000 0.867 148 M CB 2.140 34.727 32.600 -0.021 0.000 1.727 148 M HN 0.219 nan 8.290 nan 0.000 0.467 149 R N 1.225 121.722 120.500 -0.005 0.000 2.664 149 R HA 0.814 5.154 4.340 -0.000 0.000 0.286 149 R C -1.763 174.464 176.300 -0.122 0.000 0.967 149 R CA -0.659 55.426 56.100 -0.026 0.000 0.933 149 R CB 1.568 31.923 30.300 0.092 0.000 1.146 149 R HN 0.921 nan 8.270 nan 0.000 0.468 150 I N 4.941 125.350 120.570 -0.268 0.000 2.390 150 I HA 0.172 4.342 4.170 -0.000 0.000 0.283 150 I C -0.796 175.195 176.117 -0.210 0.000 1.016 150 I CA -0.843 60.242 61.300 -0.357 0.000 1.151 150 I CB 1.615 39.125 38.000 -0.816 0.000 1.293 150 I HN 0.353 nan 8.210 nan 0.000 0.458 151 L N 7.941 129.088 121.223 -0.128 0.000 2.315 151 L HA 0.389 4.729 4.340 -0.000 0.000 0.283 151 L C -0.258 176.500 176.870 -0.187 0.000 1.089 151 L CA 0.235 54.970 54.840 -0.176 0.000 0.833 151 L CB 0.811 42.774 42.059 -0.160 0.000 1.170 151 L HN 0.620 nan 8.230 nan 0.000 0.442 152 M N 7.545 127.020 119.600 -0.209 0.000 2.036 152 M HA 0.563 5.043 4.480 -0.000 0.000 0.337 152 M C -1.253 174.847 176.300 -0.334 0.000 1.012 152 M CA -0.553 54.653 55.300 -0.157 0.000 0.962 152 M CB 0.682 33.298 32.600 0.026 0.000 1.423 152 M HN 0.467 nan 8.290 nan 0.000 0.405 153 V N 1.757 121.432 119.914 -0.398 0.000 3.126 153 V HA 1.153 5.273 4.120 -0.000 0.000 0.314 153 V C -0.175 175.545 176.094 -0.623 0.000 1.138 153 V CA -0.026 61.964 62.300 -0.517 0.000 1.034 153 V CB 1.401 32.849 31.823 -0.625 0.000 1.075 153 V HN 0.948 nan 8.190 nan 0.000 0.442 154 G N 0.043 108.478 108.800 -0.609 0.000 2.324 154 G HA2 0.371 4.330 3.960 -0.000 0.000 0.293 154 G HA3 0.371 4.330 3.960 -0.000 0.000 0.293 154 G C -1.408 173.329 174.900 -0.271 0.000 1.297 154 G CA -0.783 43.822 45.100 -0.826 0.000 0.853 154 G HN 0.941 nan 8.290 nan 0.000 0.535 155 L N 1.199 122.338 121.223 -0.140 0.000 2.476 155 L HA 0.270 4.610 4.340 -0.000 0.000 0.255 155 L C 0.978 177.842 176.870 -0.010 0.000 1.218 155 L CA -0.669 54.174 54.840 0.005 0.000 0.819 155 L CB 0.288 42.380 42.059 0.055 0.000 1.119 155 L HN 0.796 nan 8.230 nan 0.000 0.485 156 D N 0.915 121.334 120.400 0.032 0.000 2.382 156 D HA 0.118 4.758 4.640 -0.000 0.000 0.240 156 D C 0.624 176.929 176.300 0.007 0.000 1.146 156 D CA 0.398 54.413 54.000 0.025 0.000 0.897 156 D CB 1.219 42.045 40.800 0.045 0.000 1.197 156 D HN 0.778 nan 8.370 nan 0.000 0.432 157 A N 0.787 123.606 122.820 -0.002 0.000 3.172 157 A HA -0.213 4.107 4.320 -0.000 0.000 0.263 157 A C 1.669 179.243 177.584 -0.017 0.000 1.215 157 A CA 1.438 53.470 52.037 -0.008 0.000 1.065 157 A CB -2.100 16.901 19.000 0.001 0.000 1.148 157 A HN 1.176 nan 8.150 nan 0.000 0.904 158 A N -1.113 121.689 122.820 -0.031 0.000 1.969 158 A HA 0.427 4.747 4.320 -0.000 0.000 0.218 158 A C 2.558 180.119 177.584 -0.038 0.000 1.169 158 A CA 2.168 54.180 52.037 -0.041 0.000 0.635 158 A CB -0.600 18.348 19.000 -0.087 0.000 0.810 158 A HN 2.769 nan 8.150 nan 0.000 0.445 159 G N -1.274 107.502 108.800 -0.040 0.000 2.181 159 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.152 159 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.152 159 G C 0.558 175.434 174.900 -0.039 0.000 1.026 159 G CA 0.434 45.509 45.100 -0.042 0.000 0.699 159 G HN 0.457 nan 8.290 nan 0.000 0.497 160 K N -0.477 119.902 120.400 -0.035 0.000 2.076 160 K HA 0.016 4.336 4.320 -0.000 0.000 0.204 160 K C 2.522 179.117 176.600 -0.008 0.000 1.051 160 K CA 1.604 57.878 56.287 -0.022 0.000 0.949 160 K CB -0.183 32.287 32.500 -0.051 0.000 0.726 160 K HN 0.266 nan 8.250 nan 0.000 0.443 161 T N 1.122 115.671 114.554 -0.009 0.000 2.788 161 T HA -0.125 4.225 4.350 -0.000 0.000 0.268 161 T C 1.907 176.623 174.700 0.026 0.000 1.044 161 T CA 1.795 63.899 62.100 0.007 0.000 1.139 161 T CB -0.392 68.474 68.868 -0.005 0.000 0.867 161 T HN 0.274 nan 8.240 nan 0.000 0.454 162 T N 2.300 116.854 114.554 -0.000 0.000 2.674 162 T HA -0.002 4.348 4.350 -0.000 0.000 0.265 162 T C 1.996 176.711 174.700 0.024 0.000 1.039 162 T CA 1.037 63.141 62.100 0.005 0.000 1.150 162 T CB -0.453 68.395 68.868 -0.033 0.000 0.864 162 T HN 0.325 nan 8.240 nan 0.000 0.427 163 I N 0.480 121.037 120.570 -0.022 0.000 2.127 163 I HA -0.158 4.012 4.170 -0.000 0.000 0.241 163 I C 2.386 178.481 176.117 -0.036 0.000 1.075 163 I CA 0.894 62.165 61.300 -0.048 0.000 1.334 163 I CB -0.463 37.512 38.000 -0.041 0.000 1.040 163 I HN 0.125 nan 8.210 nan 0.000 0.405 164 L N 0.257 121.470 121.223 -0.017 0.000 1.997 164 L HA -0.314 4.026 4.340 -0.000 0.000 0.216 164 L C 2.517 179.357 176.870 -0.049 0.000 1.074 164 L CA 2.075 56.884 54.840 -0.051 0.000 0.763 164 L CB -1.005 41.055 42.059 0.002 0.000 0.890 164 L HN 0.257 nan 8.230 nan 0.000 0.434 165 Y N -0.039 120.212 120.300 -0.082 0.000 2.145 165 Y HA -0.257 4.293 4.550 -0.000 0.000 0.286 165 Y C 2.461 178.311 175.900 -0.085 0.000 1.145 165 Y CA 1.885 59.942 58.100 -0.072 0.000 1.148 165 Y CB -0.110 38.318 38.460 -0.054 0.000 0.981 165 Y HN 0.077 nan 8.280 nan 0.000 0.507 166 K N 0.409 120.798 120.400 -0.018 0.000 2.209 166 K HA -0.142 4.177 4.320 -0.000 0.000 0.204 166 K C 2.055 178.554 176.600 -0.168 0.000 1.048 166 K CA 1.227 57.467 56.287 -0.079 0.000 0.940 166 K CB -0.527 31.958 32.500 -0.026 0.000 0.729 166 K HN 0.449 nan 8.250 nan 0.000 0.451 167 L N 0.876 121.982 121.223 -0.196 0.000 2.127 167 L HA -0.162 4.178 4.340 -0.000 0.000 0.211 167 L C 0.792 177.517 176.870 -0.242 0.000 1.089 167 L CA 0.949 55.651 54.840 -0.229 0.000 0.757 167 L CB -0.393 41.461 42.059 -0.343 0.000 0.899 167 L HN 0.183 nan 8.230 nan 0.000 0.434 168 K N -0.196 120.027 120.400 -0.295 0.000 3.035 168 K HA -0.212 4.108 4.320 -0.000 0.000 0.262 168 K C 0.746 177.196 176.600 -0.250 0.000 1.024 168 K CA 0.550 56.656 56.287 -0.301 0.000 0.748 168 K CB -1.764 30.574 32.500 -0.269 0.000 1.247 168 K HN 0.358 nan 8.250 nan 0.000 0.482 169 L N -1.055 120.023 121.223 -0.241 0.000 2.567 169 L HA 0.087 4.426 4.340 -0.000 0.000 0.225 169 L C 1.215 177.997 176.870 -0.147 0.000 1.119 169 L CA 0.808 55.513 54.840 -0.224 0.000 0.871 169 L CB 0.485 42.435 42.059 -0.182 0.000 1.036 169 L HN 0.537 nan 8.230 nan 0.000 0.459 170 G N -0.826 107.901 108.800 -0.120 0.000 2.333 170 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.288 170 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.288 170 G C -1.596 173.280 174.900 -0.040 0.000 1.286 170 G CA -0.769 44.299 45.100 -0.054 0.000 0.865 170 G HN -0.117 nan 8.290 nan 0.000 0.506 171 E N -0.127 120.076 120.200 0.005 0.000 2.344 171 E HA 0.363 4.713 4.350 -0.000 0.000 0.270 171 E C -0.156 176.470 176.600 0.043 0.000 1.021 171 E CA -0.401 56.015 56.400 0.026 0.000 0.887 171 E CB 0.464 30.189 29.700 0.042 0.000 0.997 171 E HN 0.319 nan 8.360 nan 0.000 0.429 172 I N 5.008 125.609 120.570 0.052 0.000 2.337 172 I HA 0.080 4.250 4.170 -0.000 0.000 0.291 172 I C -0.516 175.637 176.117 0.060 0.000 1.046 172 I CA -0.575 60.760 61.300 0.059 0.000 1.324 172 I CB 1.179 39.222 38.000 0.072 0.000 1.409 172 I HN 0.275 nan 8.210 nan 0.000 0.494 173 V N 5.892 125.841 119.914 0.059 0.000 2.328 173 V HA 0.222 4.342 4.120 -0.000 0.000 0.278 173 V C 0.303 176.418 176.094 0.035 0.000 1.021 173 V CA -0.500 61.833 62.300 0.055 0.000 0.838 173 V CB 1.312 33.176 31.823 0.069 0.000 0.999 173 V HN 0.703 nan 8.190 nan 0.000 0.447 174 T N 4.327 118.896 114.554 0.025 0.000 2.817 174 T HA 0.552 4.901 4.350 -0.000 0.000 0.293 174 T C 0.258 174.951 174.700 -0.011 0.000 0.964 174 T CA -0.291 61.810 62.100 0.001 0.000 1.085 174 T CB 0.888 69.759 68.868 0.005 0.000 0.921 174 T HN 0.868 nan 8.240 nan 0.000 0.502 175 T N 0.216 114.744 114.554 -0.044 0.000 2.909 175 T HA 0.683 5.032 4.350 -0.000 0.000 0.299 175 T C -0.680 173.961 174.700 -0.099 0.000 1.073 175 T CA -0.824 61.243 62.100 -0.054 0.000 0.999 175 T CB 1.079 69.925 68.868 -0.036 0.000 1.098 175 T HN 0.304 nan 8.240 nan 0.000 0.477 176 I N 3.474 124.005 120.570 -0.065 0.000 2.555 176 I HA 0.332 4.502 4.170 -0.000 0.000 0.275 176 I C -1.810 174.300 176.117 -0.011 0.000 1.082 176 I CA -1.982 59.285 61.300 -0.054 0.000 1.167 176 I CB 1.621 39.613 38.000 -0.012 0.000 1.312 176 I HN 0.501 nan 8.210 nan 0.000 0.493 177 P HA 0.016 nan 4.420 nan 0.000 0.223 177 P C 0.436 177.805 177.300 0.115 0.000 1.151 177 P CA 0.841 63.984 63.100 0.073 0.000 0.787 177 P CB 0.351 32.136 31.700 0.142 0.000 0.788 178 T N -1.627 113.029 114.554 0.169 0.000 2.885 178 T HA 0.421 4.770 4.350 -0.000 0.000 0.322 178 T C -1.139 173.647 174.700 0.143 0.000 1.387 178 T CA -0.904 61.280 62.100 0.140 0.000 1.041 178 T CB 0.468 69.413 68.868 0.129 0.000 1.287 178 T HN -0.325 nan 8.240 nan 0.000 0.491 179 I N 3.650 124.272 120.570 0.086 0.000 2.906 179 I HA 0.263 4.433 4.170 -0.000 0.000 0.301 179 I C 1.834 178.010 176.117 0.098 0.000 1.221 179 I CA 2.004 63.346 61.300 0.071 0.000 1.435 179 I CB -0.131 37.893 38.000 0.039 0.000 1.345 179 I HN 1.062 nan 8.210 nan 0.000 0.558 180 G N 4.990 113.852 108.800 0.103 0.000 2.363 180 G HA2 -0.319 3.640 3.960 -0.000 0.000 0.238 180 G HA3 -0.319 3.640 3.960 -0.000 0.000 0.238 180 G C 0.395 175.421 174.900 0.210 0.000 1.062 180 G CA -0.134 45.042 45.100 0.126 0.000 0.629 180 G HN 0.524 nan 8.290 nan 0.000 0.514 181 F N 3.347 123.314 119.950 0.028 0.000 2.439 181 F HA 0.647 5.173 4.527 -0.001 0.000 0.356 181 F C 0.263 176.058 175.800 -0.008 0.000 1.161 181 F CA -1.932 56.072 58.000 0.007 0.000 1.151 181 F CB -0.026 38.970 39.000 -0.007 0.000 1.222 181 F HN 0.153 nan 8.300 nan 0.000 0.558 182 N N 4.351 123.021 118.700 -0.050 0.000 2.457 182 N HA 0.464 5.203 4.740 -0.000 0.000 0.250 182 N C -1.565 173.790 175.510 -0.258 0.000 0.982 182 N CA -0.310 52.659 53.050 -0.135 0.000 0.941 182 N CB 1.066 39.548 38.487 -0.009 0.000 1.120 182 N HN 0.227 nan 8.380 nan 0.000 0.505 183 V N 2.810 122.516 119.914 -0.345 0.000 2.417 183 V HA 0.366 4.486 4.120 -0.000 0.000 0.291 183 V C -0.235 175.791 176.094 -0.115 0.000 1.024 183 V CA -0.720 61.402 62.300 -0.296 0.000 0.861 183 V CB 1.433 32.961 31.823 -0.492 0.000 0.985 183 V HN 0.631 nan 8.190 nan 0.000 0.436 184 E N 2.140 122.311 120.200 -0.048 0.000 2.158 184 E HA 0.616 4.965 4.350 -0.000 0.000 0.271 184 E C -0.488 176.125 176.600 0.022 0.000 0.911 184 E CA -0.318 56.080 56.400 -0.004 0.000 0.767 184 E CB 2.146 31.851 29.700 0.007 0.000 1.120 184 E HN 0.693 nan 8.360 nan 0.000 0.405 185 T N 1.527 116.111 114.554 0.050 0.000 2.912 185 T HA 0.550 4.899 4.350 -0.000 0.000 0.299 185 T C -1.396 173.368 174.700 0.107 0.000 1.052 185 T CA -0.597 61.558 62.100 0.092 0.000 0.996 185 T CB 1.109 70.039 68.868 0.105 0.000 1.070 185 T HN 0.164 nan 8.240 nan 0.000 0.465 186 V N 4.083 124.088 119.914 0.151 0.000 2.735 186 V HA 0.662 4.782 4.120 -0.000 0.000 0.310 186 V C -0.553 175.670 176.094 0.214 0.000 1.061 186 V CA -0.835 61.552 62.300 0.144 0.000 0.913 186 V CB 1.993 33.861 31.823 0.074 0.000 1.005 186 V HN 0.960 nan 8.190 nan 0.000 0.428 187 E N 2.555 122.868 120.200 0.188 0.000 2.272 187 E HA 0.591 4.941 4.350 -0.000 0.000 0.269 187 E C -2.053 174.704 176.600 0.260 0.000 0.877 187 E CA -0.748 55.778 56.400 0.211 0.000 0.755 187 E CB 2.944 32.737 29.700 0.155 0.000 1.192 187 E HN 0.644 nan 8.360 nan 0.000 0.422 188 Y N 3.248 123.613 120.300 0.107 0.000 2.330 188 Y HA 0.241 4.790 4.550 -0.000 0.000 0.324 188 Y C 0.014 175.955 175.900 0.068 0.000 1.093 188 Y CA -0.744 57.402 58.100 0.077 0.000 1.103 188 Y CB 0.365 38.870 38.460 0.076 0.000 1.183 188 Y HN 0.657 nan 8.280 nan 0.000 0.433 189 K N 1.430 121.612 120.400 -0.363 0.000 1.692 189 K HA -0.355 3.964 4.320 -0.000 0.000 0.132 189 K C 0.864 177.385 176.600 -0.133 0.000 1.028 189 K CA 2.116 58.203 56.287 -0.334 0.000 0.304 189 K CB -1.027 31.139 32.500 -0.557 0.000 0.686 189 K HN 0.818 nan 8.250 nan 0.000 0.815 190 N N 1.417 120.048 118.700 -0.115 0.000 2.392 190 N HA 0.052 4.792 4.740 -0.000 0.000 0.177 190 N C 0.925 176.428 175.510 -0.012 0.000 1.066 190 N CA 1.245 54.269 53.050 -0.043 0.000 0.895 190 N CB -0.574 37.886 38.487 -0.044 0.000 0.988 190 N HN 0.488 nan 8.380 nan 0.000 0.457 191 I N 0.487 121.057 120.570 -0.000 0.000 2.529 191 I HA 0.484 4.654 4.170 -0.000 0.000 0.284 191 I C 0.414 176.583 176.117 0.086 0.000 1.082 191 I CA -0.621 60.694 61.300 0.024 0.000 1.406 191 I CB 0.373 38.425 38.000 0.086 0.000 1.405 191 I HN 0.263 nan 8.210 nan 0.000 0.548 192 S N 4.763 120.467 115.700 0.007 0.000 2.672 192 S HA 0.776 5.246 4.470 -0.000 0.000 0.291 192 S C -1.194 173.400 174.600 -0.010 0.000 1.145 192 S CA -0.310 57.943 58.200 0.088 0.000 1.013 192 S CB 0.423 63.679 63.200 0.093 0.000 1.017 192 S HN 0.556 nan 8.310 nan 0.000 0.487 193 F N 3.134 123.123 119.950 0.065 0.000 2.385 193 F HA 0.411 4.938 4.527 -0.001 0.000 0.360 193 F C 0.862 176.673 175.800 0.018 0.000 1.122 193 F CA -0.255 57.766 58.000 0.036 0.000 1.090 193 F CB 1.906 40.927 39.000 0.035 0.000 1.150 193 F HN 0.338 nan 8.300 nan 0.000 0.472 194 T N 3.837 118.454 114.554 0.105 0.000 2.797 194 T HA 0.636 4.985 4.350 -0.000 0.000 0.279 194 T C -0.665 173.971 174.700 -0.107 0.000 0.991 194 T CA -0.594 61.514 62.100 0.014 0.000 0.979 194 T CB 1.578 70.455 68.868 0.015 0.000 0.943 194 T HN 0.194 nan 8.240 nan 0.000 0.444 195 V N 4.436 124.296 119.914 -0.089 0.000 2.656 195 V HA 0.848 4.967 4.120 -0.000 0.000 0.307 195 V C -1.155 174.911 176.094 -0.046 0.000 1.051 195 V CA -0.779 61.437 62.300 -0.140 0.000 0.893 195 V CB 1.566 33.361 31.823 -0.048 0.000 0.999 195 V HN 1.025 nan 8.190 nan 0.000 0.426 196 W N 2.524 123.713 121.300 -0.185 0.000 3.153 196 W HA 0.677 5.337 4.660 -0.001 0.000 0.316 196 W C -1.490 174.948 176.519 -0.135 0.000 1.255 196 W CA -0.904 56.334 57.345 -0.177 0.000 1.192 196 W CB 0.556 29.891 29.460 -0.208 0.000 1.400 196 W HN 0.412 nan 8.180 nan 0.000 0.568 197 D N 1.817 122.386 120.400 0.283 0.000 2.304 197 D HA 0.431 5.070 4.640 -0.000 0.000 0.247 197 D C 0.080 176.586 176.300 0.342 0.000 1.089 197 D CA -0.038 54.080 54.000 0.195 0.000 0.910 197 D CB 1.849 42.746 40.800 0.161 0.000 1.199 197 D HN 0.556 nan 8.370 nan 0.000 0.426 198 V N -2.335 117.728 119.914 0.247 0.000 3.074 198 V HA 1.006 5.126 4.120 -0.000 0.000 0.314 198 V C 0.207 176.483 176.094 0.302 0.000 1.117 198 V CA -0.229 62.305 62.300 0.391 0.000 1.014 198 V CB 1.475 33.537 31.823 0.399 0.000 1.057 198 V HN 0.862 nan 8.190 nan 0.000 0.438 206 P HA 0.248 nan 4.420 nan 0.000 0.231 206 P C 1.535 178.685 177.300 -0.250 0.000 1.168 206 P CA 1.529 64.442 63.100 -0.312 0.000 0.779 206 P CB -0.023 31.550 31.700 -0.210 0.000 0.844 207 L N -2.387 118.706 121.223 -0.216 0.000 2.313 207 L HA 0.144 4.484 4.340 -0.000 0.000 0.214 207 L C 2.393 179.326 176.870 0.106 0.000 1.119 207 L CA 1.075 55.950 54.840 0.058 0.000 0.809 207 L CB -2.325 39.802 42.059 0.113 0.000 0.933 207 L HN -0.068 nan 8.230 nan 0.000 0.449 208 W N 0.415 121.422 121.300 -0.488 0.000 2.342 208 W HA -0.118 4.542 4.660 -0.001 0.000 0.297 208 W C 2.663 178.630 176.519 -0.920 0.000 1.213 208 W CA 1.061 58.052 57.345 -0.589 0.000 1.251 208 W CB -0.679 28.476 29.460 -0.509 0.000 1.136 208 W HN 0.363 nan 8.180 nan 0.000 0.526 209 R N -0.692 119.466 120.500 -0.569 0.000 2.105 209 R HA -0.174 4.166 4.340 -0.000 0.000 0.239 209 R C 1.718 177.827 176.300 -0.319 0.000 1.135 209 R CA 1.807 57.607 56.100 -0.499 0.000 0.967 209 R CB -1.159 28.978 30.300 -0.272 0.000 0.861 209 R HN 0.377 nan 8.270 nan 0.000 0.442 210 H N -0.591 118.368 119.070 -0.185 0.000 2.353 210 H HA -0.134 4.421 4.556 -0.000 0.000 0.300 210 H C 1.587 176.802 175.328 -0.188 0.000 1.090 210 H CA 1.814 57.730 56.048 -0.220 0.000 1.327 210 H CB -0.194 29.354 29.762 -0.356 0.000 1.383 210 H HN 0.232 nan 8.280 nan 0.000 0.508 211 Y N -0.875 119.487 120.300 0.102 0.000 2.293 211 Y HA -0.149 4.401 4.550 -0.000 0.000 0.291 211 Y C 1.735 177.813 175.900 0.296 0.000 1.137 211 Y CA 0.455 58.682 58.100 0.210 0.000 1.202 211 Y CB -0.246 38.453 38.460 0.397 0.000 0.990 211 Y HN 0.168 nan 8.280 nan 0.000 0.537 212 F N 0.165 120.324 119.950 0.347 0.000 2.216 212 F HA -0.215 4.312 4.527 -0.000 0.000 0.300 212 F C 2.200 178.080 175.800 0.134 0.000 1.085 212 F CA 0.524 58.657 58.000 0.222 0.000 1.326 212 F CB -1.172 37.947 39.000 0.199 0.000 1.027 212 F HN 0.106 nan 8.300 nan 0.000 0.497 213 Q N 0.591 120.556 119.800 0.274 0.000 2.096 213 Q HA -0.240 4.099 4.340 -0.000 0.000 0.208 213 Q C 1.552 177.631 176.000 0.131 0.000 0.993 213 Q CA 2.000 57.898 55.803 0.158 0.000 0.862 213 Q CB -0.988 27.808 28.738 0.097 0.000 0.915 213 Q HN 0.479 nan 8.270 nan 0.000 0.416 214 N N -0.621 118.163 118.700 0.139 0.000 2.299 214 N HA 0.004 4.743 4.740 -0.000 0.000 0.187 214 N C -0.352 175.213 175.510 0.091 0.000 1.099 214 N CA 0.145 53.257 53.050 0.102 0.000 0.867 214 N CB 0.345 38.891 38.487 0.098 0.000 0.974 214 N HN -0.003 nan 8.380 nan 0.000 0.477 215 T N 1.855 116.489 114.554 0.132 0.000 2.765 215 T HA 0.005 4.355 4.350 -0.000 0.000 0.284 215 T C 0.953 175.674 174.700 0.035 0.000 0.946 215 T CA 0.219 62.374 62.100 0.092 0.000 1.185 215 T CB 0.591 69.551 68.868 0.154 0.000 0.887 215 T HN 0.159 nan 8.240 nan 0.000 0.532 216 Q N 1.911 121.707 119.800 -0.008 0.000 2.396 216 Q HA 0.215 4.555 4.340 -0.000 0.000 0.220 216 Q C 1.089 177.065 176.000 -0.040 0.000 0.900 216 Q CA 0.215 56.001 55.803 -0.027 0.000 0.925 216 Q CB 0.794 29.504 28.738 -0.047 0.000 1.065 216 Q HN 0.734 nan 8.270 nan 0.000 0.535 217 G N 1.011 109.778 108.800 -0.054 0.000 2.662 217 G HA2 0.535 4.495 3.960 -0.000 0.000 0.302 217 G HA3 0.535 4.495 3.960 -0.000 0.000 0.302 217 G C -1.931 172.943 174.900 -0.043 0.000 1.389 217 G CA -0.444 44.628 45.100 -0.046 0.000 0.998 217 G HN 0.032 nan 8.290 nan 0.000 0.502 218 L N 2.501 123.720 121.223 -0.007 0.000 2.319 218 L HA 0.680 5.019 4.340 -0.000 0.000 0.281 218 L C -0.775 176.107 176.870 0.021 0.000 1.005 218 L CA -0.692 54.142 54.840 -0.009 0.000 0.828 218 L CB 1.192 43.248 42.059 -0.004 0.000 1.227 218 L HN 0.432 nan 8.230 nan 0.000 0.415 219 I N 5.374 125.938 120.570 -0.010 0.000 2.330 219 I HA 0.266 4.436 4.170 -0.000 0.000 0.289 219 I C -0.983 175.140 176.117 0.010 0.000 1.001 219 I CA -0.323 60.961 61.300 -0.026 0.000 1.193 219 I CB 1.078 39.047 38.000 -0.053 0.000 1.345 219 I HN 0.515 nan 8.210 nan 0.000 0.461 220 F N 7.606 127.520 119.950 -0.061 0.000 2.385 220 F HA 0.470 4.996 4.527 -0.001 0.000 0.360 220 F C -0.267 175.550 175.800 0.029 0.000 1.122 220 F CA -0.550 57.431 58.000 -0.033 0.000 1.090 220 F CB 0.982 39.957 39.000 -0.041 0.000 1.150 220 F HN 0.041 nan 8.300 nan 0.000 0.472 221 V N 6.905 126.606 119.914 -0.354 0.000 2.383 221 V HA 0.445 4.564 4.120 -0.000 0.000 0.275 221 V C -0.437 175.547 176.094 -0.184 0.000 1.036 221 V CA -0.723 61.515 62.300 -0.103 0.000 0.889 221 V CB 1.164 32.965 31.823 -0.037 0.000 0.985 221 V HN 0.498 nan 8.190 nan 0.000 0.459 222 V N 3.181 123.125 119.914 0.050 0.000 2.495 222 V HA 0.386 4.506 4.120 -0.000 0.000 0.298 222 V C -0.196 175.932 176.094 0.056 0.000 1.031 222 V CA -0.721 61.636 62.300 0.096 0.000 0.871 222 V CB 2.040 33.979 31.823 0.193 0.000 0.988 222 V HN 0.862 nan 8.190 nan 0.000 0.432 223 D N 2.801 123.223 120.400 0.037 0.000 2.359 223 D HA 0.124 4.764 4.640 -0.000 0.000 0.250 223 D C 1.194 177.513 176.300 0.032 0.000 1.264 223 D CA 0.229 54.242 54.000 0.023 0.000 0.911 223 D CB 1.401 42.210 40.800 0.015 0.000 1.056 223 D HN 0.511 nan 8.370 nan 0.000 0.499 224 S N 3.329 119.046 115.700 0.028 0.000 2.440 224 S HA -0.191 4.279 4.470 -0.000 0.000 0.238 224 S C 1.552 176.163 174.600 0.017 0.000 1.010 224 S CA 0.785 59.000 58.200 0.025 0.000 0.972 224 S CB -0.035 63.178 63.200 0.021 0.000 0.774 224 S HN 0.584 nan 8.310 nan 0.000 0.501 225 N N 1.127 119.835 118.700 0.013 0.000 2.392 225 N HA -0.018 4.721 4.740 -0.000 0.000 0.177 225 N C -0.128 175.389 175.510 0.012 0.000 1.066 225 N CA 0.230 53.286 53.050 0.010 0.000 0.895 225 N CB 0.177 38.667 38.487 0.005 0.000 0.988 225 N HN 0.018 nan 8.380 nan 0.000 0.457 226 D N 0.436 120.846 120.400 0.017 0.000 2.470 226 D HA 0.119 4.759 4.640 -0.000 0.000 0.226 226 D C 0.685 176.999 176.300 0.023 0.000 1.196 226 D CA 0.016 54.028 54.000 0.020 0.000 0.979 226 D CB 0.148 40.963 40.800 0.024 0.000 1.059 226 D HN 0.180 nan 8.370 nan 0.000 0.515 227 R N 1.598 122.109 120.500 0.017 0.000 2.148 227 R HA -0.096 4.243 4.340 -0.000 0.000 0.223 227 R C 1.438 177.748 176.300 0.017 0.000 1.088 227 R CA 1.008 57.118 56.100 0.016 0.000 0.985 227 R CB 0.342 30.649 30.300 0.011 0.000 0.880 227 R HN 0.327 nan 8.270 nan 0.000 0.451 228 E N 0.406 120.617 120.200 0.018 0.000 2.028 228 E HA -0.121 4.228 4.350 -0.000 0.000 0.191 228 E C 1.436 178.051 176.600 0.025 0.000 0.988 228 E CA 1.112 57.523 56.400 0.019 0.000 0.799 228 E CB 0.013 29.724 29.700 0.018 0.000 0.755 228 E HN 0.172 nan 8.360 nan 0.000 0.447 229 R N 0.561 121.080 120.500 0.032 0.000 2.334 229 R HA 0.161 4.501 4.340 -0.000 0.000 0.220 229 R C 1.872 178.204 176.300 0.053 0.000 0.917 229 R CA -0.014 56.112 56.100 0.044 0.000 1.073 229 R CB 0.164 30.495 30.300 0.050 0.000 1.056 229 R HN 0.058 nan 8.270 nan 0.000 0.506 230 V N 1.737 121.676 119.914 0.042 0.000 2.332 230 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 230 V C 1.603 177.716 176.094 0.032 0.000 1.055 230 V CA 1.882 64.208 62.300 0.042 0.000 1.038 230 V CB -0.220 31.618 31.823 0.026 0.000 0.651 230 V HN 0.406 nan 8.190 nan 0.000 0.450 231 N N -0.268 118.444 118.700 0.020 0.000 2.244 231 N HA -0.181 4.558 4.740 -0.000 0.000 0.183 231 N C 1.831 177.353 175.510 0.021 0.000 1.016 231 N CA 1.597 54.652 53.050 0.008 0.000 0.866 231 N CB -0.156 38.334 38.487 0.004 0.000 0.980 231 N HN 0.703 nan 8.380 nan 0.000 0.430 232 E N 1.148 121.374 120.200 0.044 0.000 2.051 232 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 232 E C 1.887 178.546 176.600 0.099 0.000 0.991 232 E CA 1.064 57.504 56.400 0.067 0.000 0.799 232 E CB 0.016 29.762 29.700 0.076 0.000 0.748 232 E HN 0.282 nan 8.360 nan 0.000 0.449 233 A N 1.710 124.608 122.820 0.130 0.000 1.908 233 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 233 A C 2.240 179.838 177.584 0.023 0.000 1.181 233 A CA 1.487 53.665 52.037 0.236 0.000 0.627 233 A CB -0.599 18.582 19.000 0.301 0.000 0.818 233 A HN 0.169 nan 8.150 nan 0.000 0.445 234 R N -0.112 120.359 120.500 -0.049 0.000 2.075 234 R HA -0.111 4.229 4.340 -0.000 0.000 0.232 234 R C 2.093 178.316 176.300 -0.128 0.000 1.126 234 R CA 1.807 57.819 56.100 -0.147 0.000 0.963 234 R CB -0.328 29.911 30.300 -0.102 0.000 0.858 234 R HN 0.538 nan 8.270 nan 0.000 0.435 235 E N 0.548 120.720 120.200 -0.047 0.000 2.077 235 E HA -0.143 4.206 4.350 -0.000 0.000 0.193 235 E C 1.905 178.503 176.600 -0.002 0.000 0.989 235 E CA 1.291 57.679 56.400 -0.019 0.000 0.800 235 E CB -0.146 29.563 29.700 0.015 0.000 0.746 235 E HN 0.460 nan 8.360 nan 0.000 0.452 236 E N 0.017 120.243 120.200 0.044 0.000 2.072 236 E HA -0.086 4.263 4.350 -0.000 0.000 0.191 236 E C 2.239 178.855 176.600 0.027 0.000 0.985 236 E CA 0.690 57.172 56.400 0.136 0.000 0.801 236 E CB -0.483 29.402 29.700 0.308 0.000 0.750 236 E HN 0.273 nan 8.360 nan 0.000 0.452 237 L N 0.577 121.610 121.223 -0.318 0.000 2.017 237 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 237 L C 2.125 178.840 176.870 -0.258 0.000 1.073 237 L CA 1.581 56.076 54.840 -0.574 0.000 0.745 237 L CB -0.437 40.981 42.059 -1.068 0.000 0.894 237 L HN 0.015 nan 8.230 nan 0.000 0.432 238 M N -0.721 118.763 119.600 -0.194 0.000 2.159 238 M HA -0.177 4.303 4.480 -0.000 0.000 0.263 238 M C 2.465 178.731 176.300 -0.056 0.000 1.063 238 M CA 1.458 56.686 55.300 -0.120 0.000 1.110 238 M CB -1.282 31.256 32.600 -0.102 0.000 1.374 238 M HN 0.330 nan 8.290 nan 0.000 0.411 239 R N -0.248 120.245 120.500 -0.013 0.000 2.091 239 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 239 R C 2.222 178.558 176.300 0.061 0.000 1.136 239 R CA 1.417 57.544 56.100 0.043 0.000 0.959 239 R CB 0.035 30.394 30.300 0.099 0.000 0.856 239 R HN 0.237 nan 8.270 nan 0.000 0.437 240 M N 0.362 119.998 119.600 0.061 0.000 2.067 240 M HA -0.165 4.315 4.480 -0.000 0.000 0.260 240 M C 2.322 178.580 176.300 -0.072 0.000 1.069 240 M CA 1.558 56.874 55.300 0.026 0.000 1.117 240 M CB -0.747 31.880 32.600 0.044 0.000 1.334 240 M HN 0.222 nan 8.290 nan 0.000 0.407 241 L N -0.262 120.915 121.223 -0.076 0.000 2.265 241 L HA -0.137 4.203 4.340 -0.000 0.000 0.215 241 L C 2.515 179.351 176.870 -0.056 0.000 1.117 241 L CA 0.755 55.549 54.840 -0.078 0.000 0.782 241 L CB -0.922 41.084 42.059 -0.088 0.000 0.914 241 L HN 0.261 nan 8.230 nan 0.000 0.441 242 A N -1.110 121.686 122.820 -0.041 0.000 2.168 242 A HA -0.051 4.269 4.320 -0.000 0.000 0.215 242 A C 0.957 178.530 177.584 -0.018 0.000 1.152 242 A CA 0.512 52.535 52.037 -0.022 0.000 0.716 242 A CB -0.219 18.775 19.000 -0.010 0.000 0.794 242 A HN 0.203 nan 8.150 nan 0.000 0.465 243 E N 0.827 121.002 120.200 -0.041 0.000 2.366 243 E HA -0.015 4.335 4.350 -0.000 0.000 0.266 243 E C 0.344 176.919 176.600 -0.041 0.000 1.015 243 E CA -0.121 56.253 56.400 -0.043 0.000 0.906 243 E CB 0.718 30.313 29.700 -0.175 0.000 0.979 243 E HN 0.429 nan 8.360 nan 0.000 0.443 244 D N 3.128 123.532 120.400 0.007 0.000 2.117 244 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 244 D C 0.528 176.838 176.300 0.016 0.000 0.987 244 D CA 1.146 55.153 54.000 0.012 0.000 0.829 244 D CB 0.529 41.344 40.800 0.025 0.000 0.961 244 D HN 0.411 nan 8.370 nan 0.000 0.460 245 E N -0.247 119.981 120.200 0.047 0.000 2.427 245 E HA 0.032 4.382 4.350 -0.000 0.000 0.196 245 E C 1.723 178.329 176.600 0.011 0.000 1.028 245 E CA 0.174 56.618 56.400 0.073 0.000 0.864 245 E CB 0.168 29.984 29.700 0.194 0.000 0.813 245 E HN 0.354 nan 8.360 nan 0.000 0.514 246 L N -0.559 120.609 121.223 -0.091 0.000 2.585 246 L HA 0.143 4.483 4.340 -0.000 0.000 0.226 246 L C 2.657 179.492 176.870 -0.059 0.000 1.113 246 L CA 0.224 54.987 54.840 -0.128 0.000 0.876 246 L CB -0.344 41.542 42.059 -0.287 0.000 1.072 246 L HN 0.123 nan 8.230 nan 0.000 0.468 247 R N 0.638 121.118 120.500 -0.032 0.000 2.159 247 R HA -0.253 4.087 4.340 -0.000 0.000 0.249 247 R C 1.446 177.753 176.300 0.011 0.000 1.136 247 R CA 2.501 58.596 56.100 -0.008 0.000 0.951 247 R CB -1.491 28.807 30.300 -0.004 0.000 0.876 247 R HN 0.351 nan 8.270 nan 0.000 0.440 248 D N -0.289 120.118 120.400 0.010 0.000 2.328 248 D HA 0.302 4.942 4.640 -0.000 0.000 0.226 248 D C 0.257 176.566 176.300 0.016 0.000 1.066 248 D CA 0.674 54.685 54.000 0.019 0.000 0.861 248 D CB -0.046 40.762 40.800 0.013 0.000 0.912 248 D HN 0.722 nan 8.370 nan 0.000 0.521 249 A N 0.742 123.568 122.820 0.010 0.000 2.401 249 A HA 0.329 4.649 4.320 -0.000 0.000 0.259 249 A C 0.482 178.089 177.584 0.037 0.000 1.103 249 A CA -0.379 51.663 52.037 0.008 0.000 0.789 249 A CB 0.664 19.658 19.000 -0.011 0.000 1.035 249 A HN -0.016 nan 8.150 nan 0.000 0.491 250 V N 3.142 123.078 119.914 0.037 0.000 2.614 250 V HA 0.212 4.331 4.120 -0.000 0.000 0.291 250 V C 0.163 176.348 176.094 0.152 0.000 1.049 250 V CA -0.116 62.239 62.300 0.092 0.000 1.038 250 V CB 0.859 32.677 31.823 -0.008 0.000 0.980 250 V HN 0.760 nan 8.190 nan 0.000 0.481 251 L N 6.414 127.793 121.223 0.260 0.000 2.296 251 L HA 0.697 5.037 4.340 -0.000 0.000 0.286 251 L C -0.827 176.232 176.870 0.315 0.000 1.023 251 L CA -0.238 54.740 54.840 0.231 0.000 0.812 251 L CB 1.423 43.585 42.059 0.171 0.000 1.223 251 L HN 0.626 nan 8.230 nan 0.000 0.421 252 L N 6.397 127.738 121.223 0.196 0.000 2.325 252 L HA 0.668 5.007 4.340 -0.000 0.000 0.281 252 L C -1.232 175.626 176.870 -0.020 0.000 1.004 252 L CA -0.299 54.596 54.840 0.092 0.000 0.823 252 L CB 1.845 43.915 42.059 0.019 0.000 1.236 252 L HN 0.424 nan 8.230 nan 0.000 0.415 253 V N 5.596 125.516 119.914 0.011 0.000 2.394 253 V HA 0.400 4.520 4.120 -0.000 0.000 0.282 253 V C -0.522 175.620 176.094 0.080 0.000 1.031 253 V CA -0.298 62.044 62.300 0.070 0.000 0.881 253 V CB 1.135 33.010 31.823 0.087 0.000 0.982 253 V HN 0.509 nan 8.190 nan 0.000 0.451 254 F N 3.497 123.508 119.950 0.102 0.000 2.313 254 F HA 0.568 5.095 4.527 -0.001 0.000 0.369 254 F C 0.772 176.599 175.800 0.045 0.000 1.109 254 F CA -1.347 56.691 58.000 0.065 0.000 1.132 254 F CB 1.230 40.259 39.000 0.048 0.000 1.291 254 F HN 0.550 nan 8.300 nan 0.000 0.496 255 A N 4.081 127.036 122.820 0.224 0.000 2.915 255 A HA 0.258 4.577 4.320 -0.000 0.000 0.292 255 A C 0.344 177.974 177.584 0.078 0.000 1.632 255 A CA -0.334 51.774 52.037 0.118 0.000 1.337 255 A CB -0.845 18.198 19.000 0.071 0.000 1.111 255 A HN 0.659 nan 8.150 nan 0.000 0.569 256 N N 1.206 119.941 118.700 0.058 0.000 2.493 256 N HA 0.306 5.046 4.740 -0.000 0.000 0.275 256 N C 0.096 175.600 175.510 -0.010 0.000 1.186 256 N CA -0.076 52.969 53.050 -0.009 0.000 0.978 256 N CB 0.297 38.762 38.487 -0.037 0.000 1.184 256 N HN 0.476 nan 8.380 nan 0.000 0.487 257 K N 0.014 120.396 120.400 -0.030 0.000 3.299 257 K HA -0.163 4.157 4.320 -0.000 0.000 0.284 257 K C 0.125 176.717 176.600 -0.013 0.000 1.235 257 K CA 0.197 56.471 56.287 -0.022 0.000 0.833 257 K CB -1.106 31.385 32.500 -0.015 0.000 1.330 257 K HN 0.606 nan 8.250 nan 0.000 0.510 258 Q N 0.889 120.681 119.800 -0.014 0.000 2.364 258 Q HA -0.161 4.178 4.340 -0.000 0.000 0.209 258 Q C 1.657 177.652 176.000 -0.009 0.000 0.977 258 Q CA 1.966 57.765 55.803 -0.007 0.000 0.885 258 Q CB -0.062 28.673 28.738 -0.005 0.000 0.941 258 Q HN 0.668 nan 8.270 nan 0.000 0.464 259 D N -0.240 120.152 120.400 -0.014 0.000 2.178 259 D HA -0.141 4.499 4.640 -0.000 0.000 0.202 259 D C 0.685 176.979 176.300 -0.010 0.000 0.974 259 D CA 0.198 54.190 54.000 -0.013 0.000 0.841 259 D CB -0.200 40.589 40.800 -0.018 0.000 0.953 259 D HN 0.198 nan 8.370 nan 0.000 0.478 260 L N 1.236 122.453 121.223 -0.009 0.000 2.483 260 L HA 0.047 4.386 4.340 -0.000 0.000 0.276 260 L C -1.074 175.794 176.870 -0.004 0.000 1.213 260 L CA -1.270 53.566 54.840 -0.007 0.000 0.843 260 L CB 0.293 42.348 42.059 -0.006 0.000 1.107 260 L HN -0.134 nan 8.230 nan 0.000 0.487 261 P HA -0.088 nan 4.420 nan 0.000 0.215 261 P C 0.807 178.106 177.300 -0.001 0.000 1.157 261 P CA 1.469 64.568 63.100 -0.002 0.000 0.859 261 P CB 0.062 31.761 31.700 -0.002 0.000 0.786 262 N N -0.862 117.838 118.700 0.000 0.000 2.322 262 N HA 0.421 5.161 4.740 -0.000 0.000 0.216 262 N C 0.657 176.169 175.510 0.003 0.000 1.144 262 N CA 0.223 53.274 53.050 0.001 0.000 0.830 262 N CB -0.637 37.851 38.487 0.002 0.000 1.034 262 N HN 0.282 nan 8.380 nan 0.000 0.484 263 A N 0.128 122.950 122.820 0.002 0.000 2.445 263 A HA 0.595 4.915 4.320 -0.000 0.000 0.242 263 A C 0.693 178.281 177.584 0.005 0.000 1.075 263 A CA -0.122 51.918 52.037 0.004 0.000 0.777 263 A CB -0.115 18.886 19.000 0.003 0.000 1.013 263 A HN 0.599 nan 8.150 nan 0.000 0.493 264 M N 3.039 122.644 119.600 0.008 0.000 2.233 264 M HA 0.133 4.613 4.480 -0.000 0.000 0.350 264 M C 0.672 176.976 176.300 0.008 0.000 1.176 264 M CA -0.425 54.880 55.300 0.008 0.000 1.150 264 M CB 0.405 33.011 32.600 0.009 0.000 1.530 264 M HN 0.875 nan 8.290 nan 0.000 0.459 265 N N 2.104 120.808 118.700 0.006 0.000 2.424 265 N HA 0.191 4.931 4.740 -0.000 0.000 0.257 265 N C 0.521 176.034 175.510 0.006 0.000 1.250 265 N CA -0.028 53.025 53.050 0.005 0.000 0.946 265 N CB 0.594 39.084 38.487 0.005 0.000 1.175 265 N HN 0.765 nan 8.380 nan 0.000 0.477 266 A N 0.820 123.642 122.820 0.002 0.000 1.940 266 A HA -0.102 4.218 4.320 -0.000 0.000 0.219 266 A C 2.228 179.812 177.584 0.001 0.000 1.176 266 A CA 2.219 54.254 52.037 -0.003 0.000 0.631 266 A CB -1.170 17.818 19.000 -0.020 0.000 0.814 266 A HN 0.876 nan 8.150 nan 0.000 0.446 267 A N -0.697 122.129 122.820 0.011 0.000 1.969 267 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 267 A C 2.011 179.611 177.584 0.027 0.000 1.169 267 A CA 1.707 53.763 52.037 0.032 0.000 0.635 267 A CB -0.424 18.595 19.000 0.031 0.000 0.810 267 A HN 0.672 nan 8.150 nan 0.000 0.445 268 E N -0.398 119.810 120.200 0.012 0.000 2.046 268 E HA -0.126 4.224 4.350 -0.000 0.000 0.190 268 E C 1.789 178.386 176.600 -0.004 0.000 0.982 268 E CA 1.090 57.494 56.400 0.007 0.000 0.800 268 E CB -0.161 29.542 29.700 0.006 0.000 0.756 268 E HN 0.636 nan 8.360 nan 0.000 0.449 269 I N 0.710 121.275 120.570 -0.008 0.000 2.315 269 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 269 I C 2.345 178.425 176.117 -0.061 0.000 1.117 269 I CA 1.226 62.514 61.300 -0.020 0.000 1.404 269 I CB -0.208 37.792 38.000 0.000 0.000 1.071 269 I HN 0.110 nan 8.210 nan 0.000 0.419 270 T N -0.362 114.152 114.554 -0.066 0.000 2.759 270 T HA -0.250 4.100 4.350 -0.000 0.000 0.269 270 T C 1.530 176.140 174.700 -0.149 0.000 1.042 270 T CA 1.926 63.936 62.100 -0.150 0.000 1.140 270 T CB -0.384 68.429 68.868 -0.092 0.000 0.864 270 T HN 0.443 nan 8.240 nan 0.000 0.455 271 D N 1.016 121.388 120.400 -0.046 0.000 2.085 271 D HA -0.063 4.577 4.640 -0.000 0.000 0.199 271 D C 2.130 178.396 176.300 -0.057 0.000 0.981 271 D CA 0.969 54.957 54.000 -0.021 0.000 0.834 271 D CB -0.059 40.749 40.800 0.014 0.000 0.992 271 D HN 0.111 nan 8.370 nan 0.000 0.457 272 K N -0.193 120.177 120.400 -0.050 0.000 2.281 272 K HA -0.091 4.228 4.320 -0.000 0.000 0.203 272 K C 2.021 178.572 176.600 -0.081 0.000 1.046 272 K CA 0.627 56.884 56.287 -0.049 0.000 0.938 272 K CB -0.063 32.420 32.500 -0.028 0.000 0.737 272 K HN 0.369 nan 8.250 nan 0.000 0.458 273 L N -0.478 120.669 121.223 -0.127 0.000 2.477 273 L HA 0.091 4.431 4.340 -0.000 0.000 0.220 273 L C 0.908 177.639 176.870 -0.231 0.000 1.106 273 L CA 0.263 54.990 54.840 -0.188 0.000 0.851 273 L CB -0.060 41.860 42.059 -0.232 0.000 0.994 273 L HN 0.303 nan 8.230 nan 0.000 0.462 274 G N 0.824 109.496 108.800 -0.213 0.000 2.298 274 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.287 274 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.287 274 G C 0.648 175.339 174.900 -0.349 0.000 1.075 274 G CA 0.204 45.178 45.100 -0.210 0.000 0.960 274 G HN 0.307 nan 8.290 nan 0.000 0.502 275 L N -1.478 119.405 121.223 -0.568 0.000 2.240 275 L HA 0.060 4.400 4.340 -0.000 0.000 0.211 275 L C 2.388 178.672 176.870 -0.977 0.000 1.106 275 L CA 1.301 55.486 54.840 -1.091 0.000 0.793 275 L CB -0.224 40.801 42.059 -1.724 0.000 0.927 275 L HN 0.474 nan 8.230 nan 0.000 0.446 276 H N -1.232 117.656 119.070 -0.302 0.000 2.529 276 H HA -0.058 4.497 4.556 -0.000 0.000 0.277 276 H C 2.407 177.731 175.328 -0.007 0.000 0.999 276 H CA 0.937 56.994 56.048 0.016 0.000 1.256 276 H CB 0.308 30.116 29.762 0.076 0.000 1.402 276 H HN 0.309 nan 8.280 nan 0.000 0.566 277 S N 0.486 116.182 115.700 -0.006 0.000 2.522 277 S HA 0.016 4.486 4.470 -0.000 0.000 0.227 277 S C 0.602 175.188 174.600 -0.023 0.000 0.986 277 S CA -0.155 58.039 58.200 -0.010 0.000 0.929 277 S CB -0.294 62.880 63.200 -0.044 0.000 0.769 277 S HN 0.180 nan 8.310 nan 0.000 0.529 278 L N 2.617 123.796 121.223 -0.074 0.000 2.331 278 L HA 0.501 4.841 4.340 -0.000 0.000 0.278 278 L C 0.666 177.585 176.870 0.081 0.000 1.106 278 L CA -0.533 54.283 54.840 -0.040 0.000 0.824 278 L CB 0.395 42.346 42.059 -0.179 0.000 1.142 278 L HN 0.106 nan 8.230 nan 0.000 0.443 279 R N 1.315 121.850 120.500 0.058 0.000 2.919 279 R HA 0.383 4.723 4.340 -0.000 0.000 0.260 279 R C -0.133 176.177 176.300 0.017 0.000 1.067 279 R CA -1.050 55.022 56.100 -0.048 0.000 1.003 279 R CB 0.958 31.122 30.300 -0.227 0.000 1.192 279 R HN 0.654 nan 8.270 nan 0.000 0.488 280 H N -0.083 119.042 119.070 0.092 0.000 2.604 280 H HA -0.210 4.345 4.556 -0.000 0.000 0.321 280 H C -0.217 175.165 175.328 0.089 0.000 1.132 280 H CA 0.875 56.967 56.048 0.074 0.000 1.129 280 H CB -0.824 28.966 29.762 0.047 0.000 1.526 280 H HN 0.357 nan 8.280 nan 0.000 0.415 281 R N 1.039 121.652 120.500 0.188 0.000 2.678 281 R HA 0.105 4.445 4.340 -0.000 0.000 0.267 281 R C -1.077 175.390 176.300 0.279 0.000 1.173 281 R CA -0.535 55.692 56.100 0.212 0.000 1.061 281 R CB 1.087 31.509 30.300 0.202 0.000 1.262 281 R HN 0.128 nan 8.270 nan 0.000 0.427 282 N N 5.329 124.167 118.700 0.231 0.000 2.431 282 N HA 0.106 4.846 4.740 -0.000 0.000 0.265 282 N C -0.781 175.005 175.510 0.460 0.000 1.184 282 N CA 0.556 53.769 53.050 0.271 0.000 0.943 282 N CB 0.519 39.128 38.487 0.204 0.000 1.080 282 N HN 0.451 nan 8.380 nan 0.000 0.477 283 W N 3.437 124.895 121.300 0.263 0.000 2.962 283 W HA 0.539 5.199 4.660 -0.001 0.000 0.341 283 W C -1.902 174.535 176.519 -0.136 0.000 1.155 283 W CA -0.995 56.419 57.345 0.115 0.000 1.165 283 W CB 0.610 30.068 29.460 -0.002 0.000 1.435 283 W HN 0.329 nan 8.180 nan 0.000 0.546 284 Y N 2.581 122.670 120.300 -0.351 0.000 2.442 284 Y HA 0.531 5.081 4.550 -0.000 0.000 0.330 284 Y C -1.604 174.137 175.900 -0.265 0.000 1.100 284 Y CA -1.206 56.418 58.100 -0.793 0.000 1.034 284 Y CB 1.888 39.083 38.460 -2.108 0.000 1.285 284 Y HN 0.508 nan 8.280 nan 0.000 0.440 285 I N 5.315 125.639 120.570 -0.410 0.000 2.359 285 I HA 0.456 4.626 4.170 -0.000 0.000 0.294 285 I C -1.261 174.627 176.117 -0.382 0.000 0.987 285 I CA -0.370 60.806 61.300 -0.205 0.000 1.225 285 I CB 1.115 39.092 38.000 -0.038 0.000 1.366 285 I HN 0.729 nan 8.210 nan 0.000 0.466 286 Q N 6.327 126.104 119.800 -0.037 0.000 2.309 286 Q HA 0.625 4.964 4.340 -0.000 0.000 0.270 286 Q C -1.282 174.821 176.000 0.172 0.000 1.023 286 Q CA -0.594 55.276 55.803 0.111 0.000 0.758 286 Q CB 1.942 30.910 28.738 0.384 0.000 1.247 286 Q HN 0.742 nan 8.270 nan 0.000 0.455 287 A N 3.440 126.305 122.820 0.076 0.000 2.404 287 A HA 0.617 4.936 4.320 -0.000 0.000 0.273 287 A C -0.054 177.559 177.584 0.049 0.000 1.144 287 A CA 0.509 52.578 52.037 0.054 0.000 0.806 287 A CB -0.135 18.876 19.000 0.019 0.000 1.080 287 A HN 0.838 nan 8.150 nan 0.000 0.509 288 T N -1.422 113.137 114.554 0.008 0.000 2.865 288 T HA 0.561 4.911 4.350 -0.000 0.000 0.294 288 T C -0.755 173.896 174.700 -0.082 0.000 1.119 288 T CA -0.642 61.413 62.100 -0.075 0.000 1.007 288 T CB 1.372 70.084 68.868 -0.260 0.000 1.225 288 T HN 1.367 nan 8.240 nan 0.000 0.515 289 C N 1.612 120.850 119.300 -0.102 0.000 2.478 289 C HA 0.809 5.269 4.460 -0.000 0.000 0.334 289 C C 1.611 176.531 174.990 -0.116 0.000 1.106 289 C CA 0.113 59.080 59.018 -0.086 0.000 1.363 289 C CB -0.559 27.149 27.740 -0.052 0.000 1.941 289 C HN 1.170 nan 8.230 nan 0.000 0.436 290 A N 3.645 126.384 122.820 -0.135 0.000 1.969 290 A HA -0.048 4.271 4.320 -0.000 0.000 0.218 290 A C 2.149 179.686 177.584 -0.079 0.000 1.169 290 A CA 2.375 54.328 52.037 -0.140 0.000 0.635 290 A CB -0.752 18.164 19.000 -0.140 0.000 0.810 290 A HN 1.194 nan 8.150 nan 0.000 0.445 291 T N -1.521 112.998 114.554 -0.059 0.000 2.867 291 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 291 T C 1.936 176.618 174.700 -0.029 0.000 1.057 291 T CA 1.884 63.961 62.100 -0.038 0.000 1.136 291 T CB -0.561 68.285 68.868 -0.036 0.000 0.874 291 T HN 0.669 nan 8.240 nan 0.000 0.466 292 S N 0.324 116.002 115.700 -0.036 0.000 2.492 292 S HA 0.465 4.935 4.470 -0.000 0.000 0.218 292 S C 2.047 176.627 174.600 -0.033 0.000 1.016 292 S CA 0.529 58.712 58.200 -0.028 0.000 0.916 292 S CB -0.353 62.831 63.200 -0.026 0.000 0.791 292 S HN 1.175 nan 8.310 nan 0.000 0.513 293 G N 1.349 110.116 108.800 -0.054 0.000 2.175 293 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.244 293 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.244 293 G C -0.474 174.388 174.900 -0.063 0.000 0.982 293 G CA 0.029 45.090 45.100 -0.066 0.000 0.641 293 G HN 0.540 nan 8.290 nan 0.000 0.527 294 D N 0.821 121.190 120.400 -0.051 0.000 2.472 294 D HA 0.408 5.048 4.640 -0.000 0.000 0.248 294 D C 1.488 177.763 176.300 -0.040 0.000 1.174 294 D CA 1.913 55.893 54.000 -0.032 0.000 0.883 294 D CB 0.532 41.319 40.800 -0.023 0.000 1.149 294 D HN 1.278 nan 8.370 nan 0.000 0.488 295 G N 2.208 111.007 108.800 -0.001 0.000 2.253 295 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.251 295 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.251 295 G C 1.270 176.204 174.900 0.058 0.000 0.998 295 G CA 0.299 45.424 45.100 0.042 0.000 0.621 295 G HN 0.508 nan 8.290 nan 0.000 0.524 296 L N -0.556 120.631 121.223 -0.061 0.000 2.046 296 L HA -0.042 4.297 4.340 -0.000 0.000 0.208 296 L C 3.268 180.230 176.870 0.153 0.000 1.077 296 L CA 2.728 57.523 54.840 -0.075 0.000 0.747 296 L CB -1.097 40.857 42.059 -0.175 0.000 0.896 296 L HN 0.614 nan 8.230 nan 0.000 0.432 297 Y N 0.389 120.747 120.300 0.096 0.000 2.263 297 Y HA -0.162 4.388 4.550 -0.000 0.000 0.292 297 Y C 2.431 178.419 175.900 0.146 0.000 1.130 297 Y CA 1.650 59.814 58.100 0.108 0.000 1.179 297 Y CB -0.790 37.702 38.460 0.053 0.000 0.998 297 Y HN 0.220 nan 8.280 nan 0.000 0.532 298 E N 0.234 120.526 120.200 0.153 0.000 2.077 298 E HA -0.044 4.306 4.350 -0.000 0.000 0.193 298 E C 2.529 179.269 176.600 0.232 0.000 0.989 298 E CA 1.341 57.842 56.400 0.168 0.000 0.800 298 E CB -0.634 29.160 29.700 0.158 0.000 0.746 298 E HN 0.609 nan 8.360 nan 0.000 0.452 299 G N 0.448 109.456 108.800 0.347 0.000 2.422 299 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.218 299 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.218 299 G C 1.558 176.638 174.900 0.301 0.000 1.146 299 G CA 0.513 45.860 45.100 0.412 0.000 0.769 299 G HN 0.133 nan 8.290 nan 0.000 0.547 300 L N 0.284 121.694 121.223 0.311 0.000 2.109 300 L HA 0.000 4.340 4.340 -0.000 0.000 0.207 300 L C 2.460 179.424 176.870 0.157 0.000 1.086 300 L CA 0.956 55.940 54.840 0.240 0.000 0.760 300 L CB -0.179 42.029 42.059 0.248 0.000 0.910 300 L HN 0.070 nan 8.230 nan 0.000 0.437 301 D N -1.043 119.437 120.400 0.133 0.000 2.117 301 D HA -0.252 4.388 4.640 -0.000 0.000 0.197 301 D C 1.649 177.958 176.300 0.014 0.000 0.987 301 D CA 1.054 55.094 54.000 0.067 0.000 0.829 301 D CB -0.231 40.609 40.800 0.067 0.000 0.961 301 D HN 0.404 nan 8.370 nan 0.000 0.460 302 W N 1.327 122.536 121.300 -0.151 0.000 2.333 302 W HA -0.196 4.464 4.660 -0.000 0.000 0.316 302 W C 2.104 178.509 176.519 -0.191 0.000 1.215 302 W CA 1.064 58.238 57.345 -0.284 0.000 1.278 302 W CB -0.584 28.482 29.460 -0.658 0.000 1.154 302 W HN -0.017 nan 8.180 nan 0.000 0.486 303 L N 0.655 121.836 121.223 -0.069 0.000 1.994 303 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 303 L C 2.677 179.399 176.870 -0.246 0.000 1.071 303 L CA 2.737 57.459 54.840 -0.197 0.000 0.745 303 L CB -1.675 40.422 42.059 0.063 0.000 0.892 303 L HN 0.052 nan 8.230 nan 0.000 0.431 304 S N -0.615 115.019 115.700 -0.110 0.000 2.374 304 S HA -0.270 4.200 4.470 -0.000 0.000 0.227 304 S C 1.931 176.440 174.600 -0.151 0.000 1.037 304 S CA 1.815 59.966 58.200 -0.081 0.000 1.024 304 S CB -0.493 62.705 63.200 -0.004 0.000 0.861 304 S HN 0.693 nan 8.310 nan 0.000 0.456 305 N N 0.253 118.822 118.700 -0.219 0.000 2.171 305 N HA -0.034 4.706 4.740 -0.000 0.000 0.184 305 N C 1.979 177.295 175.510 -0.323 0.000 1.021 305 N CA 1.159 54.064 53.050 -0.242 0.000 0.854 305 N CB -0.137 38.206 38.487 -0.239 0.000 0.994 305 N HN 0.311 nan 8.380 nan 0.000 0.426 306 Q N 0.114 119.600 119.800 -0.523 0.000 2.079 306 Q HA -0.060 4.280 4.340 -0.000 0.000 0.200 306 Q C 2.069 177.886 176.000 -0.306 0.000 0.974 306 Q CA 0.854 56.344 55.803 -0.522 0.000 0.840 306 Q CB -0.230 27.985 28.738 -0.871 0.000 0.898 306 Q HN 0.509 nan 8.270 nan 0.000 0.430 307 L N -0.000 121.069 121.223 -0.257 0.000 2.201 307 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 307 L C 2.410 179.207 176.870 -0.121 0.000 1.105 307 L CA 0.733 55.477 54.840 -0.160 0.000 0.775 307 L CB -0.317 41.663 42.059 -0.130 0.000 0.913 307 L HN 0.144 nan 8.230 nan 0.000 0.440 308 R N -0.062 120.362 120.500 -0.126 0.000 2.241 308 R HA -0.061 4.279 4.340 -0.000 0.000 0.224 308 R C 0.260 176.508 176.300 -0.086 0.000 1.101 308 R CA 0.477 56.522 56.100 -0.092 0.000 0.995 308 R CB -0.055 30.192 30.300 -0.088 0.000 0.870 308 R HN 0.444 nan 8.270 nan 0.000 0.463 309 N N 0.000 118.636 118.700 -0.106 0.000 1.763 309 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 309 N CA 0.000 52.998 53.050 -0.087 0.000 0.885 309 N CB 0.000 38.426 38.487 -0.102 0.000 1.341 309 N HN 0.000 nan 8.380 nan 0.000 0.667