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 3aed_1_B DATA FIRST_RESID 9 DATA SEQUENCE PRIKKFAIYR WDPDKTGDKP HMQTYEIDLN NCGPMVLDAL IKIKNEIDST DATA SEQUENCE LTFRRSCREG ICGSCAMNIN GGNTLACTRR IDTNLDKVSK IYPLPHMYVI DATA SEQUENCE KDLVPDLSNF YAQYKSIEPY LKKKDESQEG KQQYLQSIEE REKLDGLYEC DATA SEQUENCE ILCACCSTSC PSYWWNGDKY LGPAVLMQAY RWMIDSRDDF TEERLAKLQD DATA SEQUENCE PFSLYRCHTI MNCTGTCPKG LNPGKAIAEI KKMMATYKE 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.308 177.300 0.014 0.000 1.155 9 P CA 0.000 63.109 63.100 0.015 0.000 0.800 9 P CB 0.000 31.708 31.700 0.014 0.000 0.726 10 R N 2.063 122.573 120.500 0.018 0.000 2.443 10 R HA 0.487 4.827 4.340 -0.001 0.000 0.287 10 R C -0.209 176.104 176.300 0.022 0.000 1.425 10 R CA -0.370 55.739 56.100 0.016 0.000 1.300 10 R CB 0.770 31.079 30.300 0.015 0.000 1.129 10 R HN 0.390 nan 8.270 nan 0.000 0.577 11 I N 2.473 123.053 120.570 0.016 0.000 2.371 11 I HA 0.186 4.355 4.170 -0.001 0.000 0.290 11 I C 0.212 176.326 176.117 -0.005 0.000 1.028 11 I CA -0.300 61.013 61.300 0.022 0.000 1.345 11 I CB 0.851 38.864 38.000 0.021 0.000 1.407 11 I HN 0.144 nan 8.210 nan 0.000 0.501 12 K N 6.871 127.269 120.400 -0.004 0.000 2.292 12 K HA 0.446 4.765 4.320 -0.001 0.000 0.257 12 K C -1.048 175.447 176.600 -0.175 0.000 0.940 12 K CA -0.639 55.571 56.287 -0.129 0.000 0.811 12 K CB 1.191 33.583 32.500 -0.180 0.000 1.120 12 K HN 0.335 nan 8.250 nan 0.000 0.428 13 K N 3.373 123.619 120.400 -0.257 0.000 2.172 13 K HA 0.355 4.675 4.320 -0.001 0.000 0.276 13 K C -0.958 175.422 176.600 -0.367 0.000 1.013 13 K CA -0.382 55.803 56.287 -0.170 0.000 0.913 13 K CB 0.772 33.214 32.500 -0.096 0.000 1.055 13 K HN 0.368 nan 8.250 nan 0.000 0.461 14 F N 1.303 121.285 119.950 0.054 0.000 2.460 14 F HA 0.349 4.876 4.527 -0.001 0.000 0.341 14 F C 0.047 175.872 175.800 0.041 0.000 1.130 14 F CA -0.886 57.150 58.000 0.061 0.000 0.962 14 F CB 1.785 40.846 39.000 0.100 0.000 1.171 14 F HN 0.481 nan 8.300 nan 0.000 0.436 15 A N 6.009 128.913 122.820 0.141 0.000 2.260 15 A HA 0.791 5.110 4.320 -0.001 0.000 0.312 15 A C -0.566 177.017 177.584 -0.002 0.000 1.321 15 A CA -0.339 51.721 52.037 0.038 0.000 0.928 15 A CB -0.113 18.891 19.000 0.007 0.000 1.158 15 A HN 0.741 nan 8.150 nan 0.000 0.542 16 I N 1.949 122.510 120.570 -0.015 0.000 2.545 16 I HA 0.217 4.387 4.170 -0.001 0.000 0.292 16 I C -0.630 175.431 176.117 -0.095 0.000 1.040 16 I CA -0.817 60.465 61.300 -0.029 0.000 1.068 16 I CB 1.864 39.949 38.000 0.140 0.000 1.251 16 I HN 0.717 nan 8.210 nan 0.000 0.424 17 Y N 6.527 126.649 120.300 -0.296 0.000 2.465 17 Y HA 0.333 4.882 4.550 -0.001 0.000 0.331 17 Y C -0.279 175.569 175.900 -0.087 0.000 1.102 17 Y CA 0.179 58.145 58.100 -0.223 0.000 1.358 17 Y CB 0.365 38.697 38.460 -0.214 0.000 1.213 17 Y HN 0.421 nan 8.280 nan 0.000 0.525 18 R N 5.983 126.165 120.500 -0.530 0.000 2.538 18 R HA 0.184 4.523 4.340 -0.001 0.000 0.292 18 R C -2.238 173.858 176.300 -0.339 0.000 1.008 18 R CA -0.786 55.105 56.100 -0.348 0.000 0.896 18 R CB 1.654 31.768 30.300 -0.310 0.000 1.187 18 R HN 0.908 nan 8.270 nan 0.000 0.440 19 W N 3.501 124.646 121.300 -0.259 0.000 2.968 19 W HA 0.238 4.898 4.660 -0.001 0.000 0.337 19 W C -1.423 175.098 176.519 0.004 0.000 1.060 19 W CA -0.645 56.639 57.345 -0.101 0.000 1.240 19 W CB 1.378 30.789 29.460 -0.081 0.000 1.370 19 W HN 0.465 nan 8.180 nan 0.000 0.459 20 D N 7.704 127.692 120.400 -0.687 0.000 2.373 20 D HA 0.390 5.029 4.640 -0.001 0.000 0.227 20 D C -1.286 174.343 176.300 -1.118 0.000 1.091 20 D CA -2.243 51.341 54.000 -0.693 0.000 0.840 20 D CB 2.313 42.918 40.800 -0.324 0.000 1.060 20 D HN 0.145 nan 8.370 nan 0.000 0.502 21 P HA 0.014 nan 4.420 nan 0.000 0.237 21 P C -0.245 176.837 177.300 -0.363 0.000 1.178 21 P CA 0.460 63.029 63.100 -0.884 0.000 0.766 21 P CB 0.433 31.805 31.700 -0.547 0.000 0.876 22 D N 0.089 120.306 120.400 -0.306 0.000 2.491 22 D HA 0.100 4.739 4.640 -0.001 0.000 0.228 22 D C 0.313 176.528 176.300 -0.141 0.000 1.183 22 D CA 0.321 54.220 54.000 -0.168 0.000 0.827 22 D CB 0.463 41.186 40.800 -0.129 0.000 0.989 22 D HN 0.237 nan 8.370 nan 0.000 0.494 23 K N 0.871 121.171 120.400 -0.168 0.000 2.637 23 K HA 0.181 4.501 4.320 -0.001 0.000 0.248 23 K C -0.926 175.632 176.600 -0.071 0.000 0.971 23 K CA -0.387 55.834 56.287 -0.109 0.000 0.858 23 K CB 1.315 33.745 32.500 -0.116 0.000 1.170 23 K HN -0.230 nan 8.250 nan 0.000 0.443 24 T N 1.745 116.281 114.554 -0.031 0.000 2.870 24 T HA 0.283 4.632 4.350 -0.001 0.000 0.300 24 T C 1.173 175.885 174.700 0.019 0.000 0.989 24 T CA 0.801 62.905 62.100 0.007 0.000 1.139 24 T CB 1.112 69.985 68.868 0.008 0.000 0.920 24 T HN 0.915 nan 8.240 nan 0.000 0.537 25 G N 3.077 111.910 108.800 0.054 0.000 2.299 25 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.237 25 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.237 25 G C 0.041 174.984 174.900 0.071 0.000 1.027 25 G CA -0.032 45.101 45.100 0.054 0.000 0.619 25 G HN 0.818 nan 8.290 nan 0.000 0.513 26 D N 2.062 122.501 120.400 0.065 0.000 2.412 26 D HA 0.455 5.095 4.640 -0.001 0.000 0.257 26 D C 0.904 177.383 176.300 0.298 0.000 1.217 26 D CA 0.477 54.523 54.000 0.078 0.000 0.897 26 D CB 0.236 41.030 40.800 -0.010 0.000 1.132 26 D HN 0.780 nan 8.370 nan 0.000 0.493 27 K N 2.539 123.091 120.400 0.254 0.000 2.245 27 K HA 0.720 5.039 4.320 -0.001 0.000 0.234 27 K C -2.680 174.152 176.600 0.386 0.000 1.021 27 K CA -2.002 54.474 56.287 0.316 0.000 0.898 27 K CB 0.621 33.196 32.500 0.125 0.000 1.163 27 K HN 0.044 nan 8.250 nan 0.000 0.459 28 P HA -0.015 nan 4.420 nan 0.000 0.264 28 P C -1.247 176.128 177.300 0.126 0.000 1.193 28 P CA 0.489 63.613 63.100 0.040 0.000 0.763 28 P CB 0.206 31.919 31.700 0.023 0.000 0.810 29 H N 1.565 120.511 119.070 -0.206 0.000 3.042 29 H HA 0.425 4.980 4.556 -0.001 0.000 0.346 29 H C -1.182 174.058 175.328 -0.146 0.000 1.294 29 H CA -0.997 54.988 56.048 -0.105 0.000 1.141 29 H CB 0.332 30.068 29.762 -0.044 0.000 1.872 29 H HN 0.093 nan 8.280 nan 0.000 0.541 30 M N 1.303 120.848 119.600 -0.092 0.000 2.359 30 M HA 0.365 4.844 4.480 -0.001 0.000 0.322 30 M C -0.092 176.104 176.300 -0.174 0.000 1.166 30 M CA -0.180 55.031 55.300 -0.149 0.000 1.067 30 M CB 1.123 33.697 32.600 -0.044 0.000 1.523 30 M HN 0.750 nan 8.290 nan 0.000 0.467 31 Q N 0.436 120.114 119.800 -0.203 0.000 2.289 31 Q HA 0.453 4.793 4.340 -0.001 0.000 0.270 31 Q C -1.511 174.262 176.000 -0.378 0.000 1.038 31 Q CA -0.341 55.294 55.803 -0.281 0.000 0.812 31 Q CB 2.114 30.659 28.738 -0.321 0.000 1.300 31 Q HN 0.765 nan 8.270 nan 0.000 0.427 32 T N 2.865 117.179 114.554 -0.400 0.000 2.829 32 T HA 0.523 4.872 4.350 -0.001 0.000 0.282 32 T C -1.146 173.266 174.700 -0.479 0.000 0.990 32 T CA -0.204 61.722 62.100 -0.290 0.000 1.028 32 T CB 0.393 69.188 68.868 -0.122 0.000 0.951 32 T HN 0.344 nan 8.240 nan 0.000 0.460 33 Y N 1.088 121.451 120.300 0.106 0.000 2.391 33 Y HA 0.382 4.932 4.550 -0.001 0.000 0.341 33 Y C 0.413 176.414 175.900 0.168 0.000 0.965 33 Y CA -1.317 56.853 58.100 0.116 0.000 1.067 33 Y CB 1.572 40.091 38.460 0.100 0.000 1.199 33 Y HN 0.650 nan 8.280 nan 0.000 0.450 34 E N 3.532 123.886 120.200 0.256 0.000 2.156 34 E HA 0.632 4.982 4.350 -0.001 0.000 0.279 34 E C -1.207 175.511 176.600 0.196 0.000 0.965 34 E CA -0.646 55.866 56.400 0.186 0.000 0.789 34 E CB 1.682 31.442 29.700 0.100 0.000 1.098 34 E HN 0.351 nan 8.360 nan 0.000 0.397 35 I N 2.557 123.255 120.570 0.214 0.000 2.569 35 I HA 0.160 4.329 4.170 -0.001 0.000 0.290 35 I C -0.572 175.628 176.117 0.137 0.000 1.088 35 I CA -0.820 60.592 61.300 0.187 0.000 1.047 35 I CB 1.908 40.057 38.000 0.248 0.000 1.237 35 I HN 0.769 nan 8.210 nan 0.000 0.421 36 D N 6.270 126.724 120.400 0.090 0.000 2.343 36 D HA 0.147 4.786 4.640 -0.001 0.000 0.255 36 D C 1.013 177.354 176.300 0.069 0.000 1.187 36 D CA -0.070 53.969 54.000 0.065 0.000 0.875 36 D CB 1.270 42.097 40.800 0.045 0.000 1.136 36 D HN 0.444 nan 8.370 nan 0.000 0.469 37 L N 3.780 125.043 121.223 0.066 0.000 2.217 37 L HA -0.131 4.209 4.340 -0.001 0.000 0.211 37 L C 1.600 178.496 176.870 0.043 0.000 1.107 37 L CA 0.482 55.362 54.840 0.067 0.000 0.783 37 L CB -0.234 41.861 42.059 0.061 0.000 0.919 37 L HN 0.329 nan 8.230 nan 0.000 0.442 38 N N 0.242 118.962 118.700 0.033 0.000 2.459 38 N HA -0.108 4.632 4.740 -0.001 0.000 0.181 38 N C 1.275 176.798 175.510 0.021 0.000 1.046 38 N CA 0.798 53.862 53.050 0.024 0.000 0.904 38 N CB -0.242 38.256 38.487 0.019 0.000 0.964 38 N HN 0.391 nan 8.380 nan 0.000 0.444 39 N N -1.099 117.616 118.700 0.024 0.000 2.415 39 N HA 0.073 4.812 4.740 -0.001 0.000 0.176 39 N C -0.015 175.505 175.510 0.016 0.000 1.042 39 N CA 0.166 53.227 53.050 0.019 0.000 0.902 39 N CB 0.413 38.912 38.487 0.020 0.000 0.986 39 N HN 0.081 nan 8.380 nan 0.000 0.447 40 C N 0.329 119.643 119.300 0.023 0.000 2.358 40 C HA 0.724 5.183 4.460 -0.001 0.000 0.354 40 C C 1.153 176.152 174.990 0.014 0.000 1.183 40 C CA -0.774 58.254 59.018 0.016 0.000 2.150 40 C CB 0.027 27.784 27.740 0.029 0.000 2.361 40 C HN 0.421 nan 8.230 nan 0.000 0.535 41 G N 2.997 111.797 108.800 0.001 0.000 2.634 41 G HA2 0.390 4.349 3.960 -0.001 0.000 0.255 41 G HA3 0.390 4.349 3.960 -0.001 0.000 0.255 41 G C -1.888 173.018 174.900 0.010 0.000 1.205 41 G CA -0.494 44.607 45.100 0.000 0.000 0.884 41 G HN 0.636 nan 8.290 nan 0.000 0.549 42 P HA 0.039 nan 4.420 nan 0.000 0.225 42 P C 0.568 177.879 177.300 0.019 0.000 1.156 42 P CA 0.770 63.881 63.100 0.019 0.000 0.787 42 P CB 0.227 31.934 31.700 0.012 0.000 0.802 43 M N -1.283 118.317 119.600 -0.000 0.000 2.359 43 M HA 0.114 4.594 4.480 -0.001 0.000 0.322 43 M C 1.554 177.835 176.300 -0.032 0.000 1.166 43 M CA -0.811 54.483 55.300 -0.011 0.000 1.067 43 M CB 0.806 33.391 32.600 -0.025 0.000 1.523 43 M HN -0.329 nan 8.290 nan 0.000 0.467 44 V N 1.696 121.589 119.914 -0.035 0.000 2.287 44 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 44 V C 2.147 178.117 176.094 -0.206 0.000 1.053 44 V CA 1.660 63.913 62.300 -0.077 0.000 1.027 44 V CB -0.768 31.032 31.823 -0.038 0.000 0.646 44 V HN 0.789 nan 8.190 nan 0.000 0.447 45 L N 0.539 121.648 121.223 -0.190 0.000 2.079 45 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 45 L C 2.028 178.768 176.870 -0.218 0.000 1.081 45 L CA 2.062 56.746 54.840 -0.260 0.000 0.752 45 L CB -0.860 41.093 42.059 -0.177 0.000 0.896 45 L HN 0.325 nan 8.230 nan 0.000 0.433 46 D N -0.097 120.219 120.400 -0.140 0.000 2.182 46 D HA -0.188 4.451 4.640 -0.001 0.000 0.201 46 D C 2.168 178.378 176.300 -0.149 0.000 0.986 46 D CA 1.486 55.424 54.000 -0.103 0.000 0.847 46 D CB -0.202 40.563 40.800 -0.059 0.000 0.942 46 D HN 0.541 nan 8.370 nan 0.000 0.467 47 A N 0.084 122.757 122.820 -0.245 0.000 1.930 47 A HA 0.004 4.324 4.320 -0.001 0.000 0.215 47 A C 2.290 179.606 177.584 -0.447 0.000 1.176 47 A CA 0.470 52.270 52.037 -0.396 0.000 0.632 47 A CB -0.566 17.987 19.000 -0.746 0.000 0.819 47 A HN 0.176 nan 8.150 nan 0.000 0.445 48 L N -0.243 120.699 121.223 -0.468 0.000 2.083 48 L HA -0.156 4.184 4.340 -0.001 0.000 0.209 48 L C 2.360 179.128 176.870 -0.169 0.000 1.083 48 L CA 0.737 55.288 54.840 -0.481 0.000 0.752 48 L CB -0.420 41.093 42.059 -0.909 0.000 0.899 48 L HN 0.296 nan 8.230 nan 0.000 0.433 49 I N 0.159 120.676 120.570 -0.089 0.000 2.252 49 I HA -0.273 3.896 4.170 -0.001 0.000 0.245 49 I C 2.571 178.687 176.117 -0.003 0.000 1.102 49 I CA 1.455 62.808 61.300 0.087 0.000 1.385 49 I CB -0.716 37.317 38.000 0.055 0.000 1.064 49 I HN 0.335 nan 8.210 nan 0.000 0.414 50 K N 1.216 121.571 120.400 -0.075 0.000 2.026 50 K HA -0.202 4.117 4.320 -0.001 0.000 0.208 50 K C 2.161 178.705 176.600 -0.093 0.000 1.048 50 K CA 1.785 58.028 56.287 -0.073 0.000 0.929 50 K CB -0.128 32.326 32.500 -0.077 0.000 0.713 50 K HN 0.353 nan 8.250 nan 0.000 0.439 51 I N -0.585 119.886 120.570 -0.165 0.000 2.439 51 I HA -0.115 4.054 4.170 -0.001 0.000 0.251 51 I C 2.054 178.047 176.117 -0.206 0.000 1.139 51 I CA 1.357 62.511 61.300 -0.243 0.000 1.438 51 I CB -0.294 37.403 38.000 -0.505 0.000 1.085 51 I HN -0.066 nan 8.210 nan 0.000 0.427 52 K N 1.651 121.982 120.400 -0.114 0.000 2.057 52 K HA -0.146 4.173 4.320 -0.001 0.000 0.207 52 K C 1.877 178.439 176.600 -0.063 0.000 1.049 52 K CA 1.925 58.174 56.287 -0.064 0.000 0.931 52 K CB -0.410 32.108 32.500 0.030 0.000 0.714 52 K HN 0.416 nan 8.250 nan 0.000 0.440 53 N N 0.230 118.903 118.700 -0.044 0.000 2.250 53 N HA -0.067 4.672 4.740 -0.001 0.000 0.181 53 N C 1.174 176.664 175.510 -0.033 0.000 1.017 53 N CA 1.304 54.332 53.050 -0.036 0.000 0.866 53 N CB 0.183 38.656 38.487 -0.023 0.000 0.985 53 N HN 0.436 nan 8.380 nan 0.000 0.429 54 E N -0.672 119.505 120.200 -0.038 0.000 2.256 54 E HA 0.173 4.523 4.350 -0.001 0.000 0.198 54 E C 1.392 177.983 176.600 -0.015 0.000 0.908 54 E CA 0.028 56.415 56.400 -0.022 0.000 0.915 54 E CB 0.645 30.337 29.700 -0.015 0.000 0.890 54 E HN 0.085 nan 8.360 nan 0.000 0.484 55 I N 0.728 121.279 120.570 -0.032 0.000 2.726 55 I HA 0.064 4.234 4.170 -0.001 0.000 0.243 55 I C 0.413 176.536 176.117 0.010 0.000 1.082 55 I CA 0.812 62.114 61.300 0.004 0.000 1.447 55 I CB -0.288 37.727 38.000 0.025 0.000 1.250 55 I HN -0.035 nan 8.210 nan 0.000 0.453 56 D N 0.665 121.031 120.400 -0.057 0.000 2.476 56 D HA 0.155 4.794 4.640 -0.001 0.000 0.251 56 D C -0.075 176.187 176.300 -0.064 0.000 1.291 56 D CA -0.218 53.770 54.000 -0.020 0.000 0.939 56 D CB 1.100 41.944 40.800 0.073 0.000 1.221 56 D HN 0.027 nan 8.370 nan 0.000 0.567 57 S N 1.807 117.481 115.700 -0.043 0.000 3.324 57 S HA 0.190 4.659 4.470 -0.001 0.000 0.229 57 S C 0.538 175.101 174.600 -0.060 0.000 1.417 57 S CA -0.380 57.783 58.200 -0.061 0.000 1.211 57 S CB -0.011 63.156 63.200 -0.054 0.000 1.157 57 S HN 0.360 nan 8.310 nan 0.000 0.491 58 T N 0.143 114.667 114.554 -0.050 0.000 2.993 58 T HA 0.232 4.581 4.350 -0.001 0.000 0.260 58 T C 0.248 174.924 174.700 -0.039 0.000 0.939 58 T CA -0.466 61.609 62.100 -0.041 0.000 0.886 58 T CB -0.112 68.751 68.868 -0.010 0.000 1.209 58 T HN 0.400 nan 8.240 nan 0.000 0.518 59 L N 4.142 125.349 121.223 -0.028 0.000 2.704 59 L HA 0.181 4.520 4.340 -0.001 0.000 0.279 59 L C -0.340 176.505 176.870 -0.041 0.000 1.147 59 L CA 0.848 55.709 54.840 0.036 0.000 0.994 59 L CB -0.532 41.568 42.059 0.067 0.000 1.332 59 L HN 0.012 nan 8.230 nan 0.000 0.471 60 T N 6.676 121.212 114.554 -0.029 0.000 2.747 60 T HA 0.464 4.813 4.350 -0.001 0.000 0.301 60 T C -0.306 174.386 174.700 -0.013 0.000 0.952 60 T CA -0.125 61.893 62.100 -0.136 0.000 0.983 60 T CB -0.212 68.615 68.868 -0.068 0.000 0.930 60 T HN 0.398 nan 8.240 nan 0.000 0.494 61 F N 0.349 120.299 119.950 -0.001 0.000 2.764 61 F HA 0.764 5.290 4.527 -0.001 0.000 0.347 61 F C -0.191 175.613 175.800 0.007 0.000 1.151 61 F CA -1.882 56.123 58.000 0.007 0.000 1.021 61 F CB 1.346 40.340 39.000 -0.010 0.000 1.438 61 F HN 0.029 nan 8.300 nan 0.000 0.516 62 R N 1.745 122.441 120.500 0.328 0.000 2.295 62 R HA 0.558 4.897 4.340 -0.001 0.000 0.324 62 R C -0.951 175.507 176.300 0.264 0.000 0.968 62 R CA -0.968 55.253 56.100 0.202 0.000 0.837 62 R CB 1.577 31.957 30.300 0.134 0.000 1.133 62 R HN 0.744 nan 8.270 nan 0.000 0.450 63 R N 1.019 121.641 120.500 0.204 0.000 2.626 63 R HA 0.419 4.759 4.340 -0.001 0.000 0.274 63 R C -1.199 175.157 176.300 0.092 0.000 1.031 63 R CA -0.612 55.590 56.100 0.170 0.000 0.898 63 R CB 1.827 32.290 30.300 0.272 0.000 1.222 63 R HN 0.588 nan 8.270 nan 0.000 0.455 64 S N 0.633 116.372 115.700 0.065 0.000 4.098 64 S HA 0.040 4.509 4.470 -0.001 0.000 0.193 64 S C 1.418 176.037 174.600 0.032 0.000 1.049 64 S CA 0.632 58.858 58.200 0.043 0.000 1.034 64 S CB -0.587 62.635 63.200 0.037 0.000 1.380 64 S HN 0.815 nan 8.310 nan 0.000 0.629 65 C N 3.131 122.447 119.300 0.027 0.000 2.504 65 C HA 0.473 4.933 4.460 -0.001 0.000 0.279 65 C C 1.227 176.225 174.990 0.014 0.000 1.358 65 C CA 0.875 59.904 59.018 0.019 0.000 1.747 65 C CB -1.416 26.334 27.740 0.016 0.000 2.037 65 C HN 0.885 nan 8.230 nan 0.000 0.503 66 R N 1.273 121.781 120.500 0.014 0.000 3.405 66 R HA -0.257 4.082 4.340 -0.001 0.000 0.258 66 R C 0.085 176.385 176.300 -0.000 0.000 1.030 66 R CA 1.691 57.793 56.100 0.003 0.000 0.691 66 R CB -2.945 27.357 30.300 0.002 0.000 1.093 66 R HN 0.793 nan 8.270 nan 0.000 0.448 67 E N -0.963 119.237 120.200 0.001 0.000 2.568 67 E HA 0.190 4.539 4.350 -0.001 0.000 0.220 67 E C 0.915 177.512 176.600 -0.003 0.000 0.869 67 E CA 0.285 56.685 56.400 -0.000 0.000 1.268 67 E CB 0.584 30.286 29.700 0.004 0.000 1.252 67 E HN 0.717 nan 8.360 nan 0.000 0.606 68 G N 1.822 110.619 108.800 -0.005 0.000 2.165 68 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.226 68 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.226 68 G C 0.375 175.269 174.900 -0.010 0.000 1.035 68 G CA 0.586 45.680 45.100 -0.010 0.000 0.744 68 G HN 0.306 nan 8.290 nan 0.000 0.501 69 I N -3.278 117.290 120.570 -0.002 0.000 4.670 69 I HA 0.262 4.431 4.170 -0.001 0.000 0.339 69 I C 2.043 178.166 176.117 0.010 0.000 1.310 69 I CA 0.404 61.704 61.300 0.001 0.000 1.288 69 I CB -0.612 37.391 38.000 0.005 0.000 1.427 69 I HN 0.471 nan 8.210 nan 0.000 0.494 70 C N 0.573 119.882 119.300 0.015 0.000 2.525 70 C HA 0.759 5.218 4.460 -0.001 0.000 0.291 70 C C 1.974 176.982 174.990 0.031 0.000 1.351 70 C CA 0.402 59.435 59.018 0.025 0.000 1.771 70 C CB -0.233 27.524 27.740 0.028 0.000 2.177 70 C HN 0.953 nan 8.230 nan 0.000 0.510 71 G N 0.914 109.727 108.800 0.021 0.000 2.130 71 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.216 71 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.216 71 G C 0.811 175.728 174.900 0.028 0.000 0.999 71 G CA 0.663 45.774 45.100 0.017 0.000 0.686 71 G HN 0.571 nan 8.290 nan 0.000 0.515 72 S N -0.919 114.804 115.700 0.039 0.000 2.371 72 S HA -0.097 4.373 4.470 -0.001 0.000 0.224 72 S C 2.465 177.092 174.600 0.046 0.000 1.029 72 S CA 1.444 59.678 58.200 0.057 0.000 0.978 72 S CB -0.273 62.969 63.200 0.070 0.000 0.833 72 S HN 0.762 nan 8.310 nan 0.000 0.466 73 C N 2.437 121.751 119.300 0.024 0.000 2.409 73 C HA 0.193 4.652 4.460 -0.001 0.000 0.288 73 C C 1.606 176.585 174.990 -0.019 0.000 1.395 73 C CA -0.642 58.373 59.018 -0.003 0.000 1.792 73 C CB -1.885 25.839 27.740 -0.027 0.000 1.847 73 C HN 0.602 nan 8.230 nan 0.000 0.534 74 A N 1.930 124.738 122.820 -0.021 0.000 2.567 74 A HA 0.290 4.610 4.320 -0.001 0.000 0.263 74 A C 0.099 177.663 177.584 -0.032 0.000 1.030 74 A CA 1.338 53.350 52.037 -0.042 0.000 0.833 74 A CB -0.480 18.473 19.000 -0.077 0.000 0.924 74 A HN 0.790 nan 8.150 nan 0.000 0.518 75 M N 1.600 121.183 119.600 -0.027 0.000 2.732 75 M HA 0.403 4.883 4.480 -0.001 0.000 0.272 75 M C -0.853 175.452 176.300 0.009 0.000 1.203 75 M CA -0.877 54.418 55.300 -0.007 0.000 0.841 75 M CB 1.589 34.188 32.600 -0.002 0.000 1.685 75 M HN 0.425 nan 8.290 nan 0.000 0.492 76 N N 2.512 121.235 118.700 0.039 0.000 2.469 76 N HA 0.295 5.034 4.740 -0.001 0.000 0.239 76 N C -1.490 174.083 175.510 0.106 0.000 1.053 76 N CA -0.179 52.908 53.050 0.062 0.000 0.937 76 N CB 0.467 38.988 38.487 0.056 0.000 1.163 76 N HN 0.629 nan 8.380 nan 0.000 0.509 77 I N 3.197 123.812 120.570 0.075 0.000 2.315 77 I HA 0.157 4.326 4.170 -0.001 0.000 0.291 77 I C 0.604 176.776 176.117 0.091 0.000 1.006 77 I CA -0.368 60.987 61.300 0.093 0.000 1.265 77 I CB 0.578 38.617 38.000 0.064 0.000 1.387 77 I HN 0.485 nan 8.210 nan 0.000 0.475 78 N N 5.125 123.898 118.700 0.122 0.000 2.693 78 N HA -0.220 4.519 4.740 -0.001 0.000 0.249 78 N C 1.036 176.582 175.510 0.060 0.000 1.119 78 N CA 1.252 54.357 53.050 0.092 0.000 0.717 78 N CB -1.163 37.363 38.487 0.064 0.000 1.071 78 N HN 1.147 nan 8.380 nan 0.000 0.555 79 G N -2.528 106.304 108.800 0.053 0.000 2.176 79 G HA2 -0.076 3.883 3.960 -0.001 0.000 0.232 79 G HA3 -0.076 3.883 3.960 -0.001 0.000 0.232 79 G C 0.232 175.151 174.900 0.031 0.000 0.986 79 G CA 0.406 45.520 45.100 0.023 0.000 0.643 79 G HN 0.973 nan 8.290 nan 0.000 0.522 80 G N -0.284 108.536 108.800 0.034 0.000 2.566 80 G HA2 0.532 4.491 3.960 -0.001 0.000 0.311 80 G HA3 0.532 4.491 3.960 -0.001 0.000 0.311 80 G C -0.665 174.246 174.900 0.018 0.000 1.322 80 G CA -0.660 44.454 45.100 0.023 0.000 0.969 80 G HN 0.149 nan 8.290 nan 0.000 0.490 81 N N 1.939 120.643 118.700 0.007 0.000 2.482 81 N HA 0.299 5.039 4.740 -0.001 0.000 0.242 81 N C 0.392 175.888 175.510 -0.023 0.000 1.100 81 N CA -0.051 52.993 53.050 -0.009 0.000 0.946 81 N CB 1.295 39.770 38.487 -0.020 0.000 1.227 81 N HN 0.707 nan 8.380 nan 0.000 0.508 82 T N -1.856 112.687 114.554 -0.018 0.000 2.831 82 T HA 0.591 4.940 4.350 -0.001 0.000 0.287 82 T C 0.124 174.807 174.700 -0.029 0.000 1.070 82 T CA -0.908 61.177 62.100 -0.025 0.000 1.010 82 T CB 0.882 69.740 68.868 -0.016 0.000 1.264 82 T HN 0.108 nan 8.240 nan 0.000 0.532 83 L N 1.458 122.663 121.223 -0.030 0.000 2.331 83 L HA 0.520 4.860 4.340 -0.001 0.000 0.278 83 L C 1.825 178.673 176.870 -0.035 0.000 1.106 83 L CA -0.778 54.042 54.840 -0.032 0.000 0.824 83 L CB 0.711 42.753 42.059 -0.027 0.000 1.142 83 L HN 1.012 nan 8.230 nan 0.000 0.443 84 A N 2.105 124.894 122.820 -0.052 0.000 2.067 84 A HA -0.149 4.170 4.320 -0.001 0.000 0.219 84 A C 1.986 179.530 177.584 -0.067 0.000 1.158 84 A CA 1.504 53.495 52.037 -0.075 0.000 0.661 84 A CB -0.772 18.144 19.000 -0.140 0.000 0.801 84 A HN 1.000 nan 8.150 nan 0.000 0.452 85 C N -3.432 115.838 119.300 -0.050 0.000 2.618 85 C HA 0.257 4.717 4.460 -0.001 0.000 0.264 85 C C 2.071 177.046 174.990 -0.024 0.000 1.334 85 C CA 0.858 59.854 59.018 -0.037 0.000 1.731 85 C CB -1.223 26.501 27.740 -0.027 0.000 1.852 85 C HN 0.403 nan 8.230 nan 0.000 0.566 86 T N -0.068 114.473 114.554 -0.023 0.000 3.038 86 T HA 0.125 4.475 4.350 -0.001 0.000 0.244 86 T C 0.784 175.477 174.700 -0.011 0.000 1.016 86 T CA 0.221 62.312 62.100 -0.016 0.000 1.098 86 T CB -0.143 68.715 68.868 -0.018 0.000 0.954 86 T HN 0.377 nan 8.240 nan 0.000 0.469 87 R N 4.016 124.510 120.500 -0.010 0.000 2.343 87 R HA 0.157 4.496 4.340 -0.001 0.000 0.326 87 R C 0.005 176.310 176.300 0.008 0.000 1.055 87 R CA -0.403 55.698 56.100 0.001 0.000 0.961 87 R CB -0.060 30.244 30.300 0.006 0.000 0.978 87 R HN 0.355 nan 8.270 nan 0.000 0.443 88 R N 4.867 125.375 120.500 0.013 0.000 2.390 88 R HA 0.272 4.612 4.340 -0.001 0.000 0.291 88 R C -0.169 176.156 176.300 0.041 0.000 1.070 88 R CA -0.601 55.511 56.100 0.022 0.000 1.014 88 R CB 0.472 30.781 30.300 0.015 0.000 1.007 88 R HN 0.464 nan 8.270 nan 0.000 0.466 89 I N 1.782 122.391 120.570 0.066 0.000 2.815 89 I HA -0.118 4.051 4.170 -0.001 0.000 0.291 89 I C 0.524 176.674 176.117 0.054 0.000 1.209 89 I CA 0.196 61.559 61.300 0.104 0.000 1.431 89 I CB 0.145 38.257 38.000 0.186 0.000 1.351 89 I HN 0.614 nan 8.210 nan 0.000 0.585 90 D N 4.309 124.727 120.400 0.030 0.000 2.338 90 D HA 0.018 4.657 4.640 -0.001 0.000 0.255 90 D C 1.291 177.580 176.300 -0.017 0.000 1.237 90 D CA -0.148 53.851 54.000 -0.002 0.000 0.883 90 D CB 0.934 41.722 40.800 -0.020 0.000 1.087 90 D HN 0.644 nan 8.370 nan 0.000 0.485 91 T N 0.676 115.227 114.554 -0.005 0.000 3.051 91 T HA -0.133 4.217 4.350 -0.001 0.000 0.269 91 T C 0.979 175.666 174.700 -0.021 0.000 1.127 91 T CA -0.009 62.087 62.100 -0.007 0.000 1.107 91 T CB -0.493 68.376 68.868 0.002 0.000 0.898 91 T HN 0.421 nan 8.240 nan 0.000 0.517 92 N N 1.172 119.856 118.700 -0.027 0.000 2.400 92 N HA 0.150 4.889 4.740 -0.001 0.000 0.278 92 N C 0.840 176.318 175.510 -0.053 0.000 1.247 92 N CA -0.367 52.663 53.050 -0.033 0.000 0.970 92 N CB 0.118 38.588 38.487 -0.028 0.000 1.312 92 N HN 0.339 nan 8.380 nan 0.000 0.488 93 L N 2.182 123.377 121.223 -0.047 0.000 2.376 93 L HA -0.073 4.266 4.340 -0.001 0.000 0.219 93 L C 1.092 177.927 176.870 -0.058 0.000 1.133 93 L CA 0.746 55.550 54.840 -0.060 0.000 0.816 93 L CB -0.152 41.883 42.059 -0.039 0.000 0.933 93 L HN 0.516 nan 8.230 nan 0.000 0.449 94 D N -0.106 120.268 120.400 -0.043 0.000 2.269 94 D HA -0.057 4.582 4.640 -0.001 0.000 0.208 94 D C 0.543 176.817 176.300 -0.043 0.000 0.963 94 D CA 0.968 54.946 54.000 -0.036 0.000 0.864 94 D CB 0.129 40.915 40.800 -0.024 0.000 0.936 94 D HN 0.239 nan 8.370 nan 0.000 0.505 95 K N 0.507 120.874 120.400 -0.056 0.000 2.130 95 K HA 0.413 4.732 4.320 -0.001 0.000 0.268 95 K C -0.977 175.562 176.600 -0.102 0.000 0.983 95 K CA -0.692 55.559 56.287 -0.060 0.000 0.893 95 K CB 2.875 35.346 32.500 -0.049 0.000 1.066 95 K HN -0.178 nan 8.250 nan 0.000 0.450 96 V N 2.717 122.578 119.914 -0.089 0.000 2.350 96 V HA 0.159 4.278 4.120 -0.001 0.000 0.276 96 V C -0.519 175.512 176.094 -0.105 0.000 1.028 96 V CA -0.306 61.918 62.300 -0.126 0.000 0.860 96 V CB 1.298 33.076 31.823 -0.075 0.000 0.990 96 V HN 0.746 nan 8.190 nan 0.000 0.453 97 S N 6.736 122.319 115.700 -0.196 0.000 2.516 97 S HA 0.266 4.735 4.470 -0.001 0.000 0.282 97 S C -0.092 174.547 174.600 0.066 0.000 1.286 97 S CA -0.043 58.121 58.200 -0.060 0.000 1.066 97 S CB 0.139 63.302 63.200 -0.061 0.000 0.884 97 S HN 0.749 nan 8.310 nan 0.000 0.491 98 K N 3.093 123.554 120.400 0.103 0.000 2.263 98 K HA 0.387 4.707 4.320 -0.001 0.000 0.272 98 K C -0.996 175.694 176.600 0.149 0.000 1.033 98 K CA -0.362 56.005 56.287 0.133 0.000 0.884 98 K CB 0.816 33.455 32.500 0.232 0.000 1.107 98 K HN 0.397 nan 8.250 nan 0.000 0.460 99 I N 3.860 124.454 120.570 0.040 0.000 2.339 99 I HA 0.271 4.441 4.170 -0.001 0.000 0.290 99 I C -0.765 175.275 176.117 -0.129 0.000 0.994 99 I CA -0.377 60.939 61.300 0.026 0.000 1.191 99 I CB 0.551 38.567 38.000 0.026 0.000 1.343 99 I HN 0.449 nan 8.210 nan 0.000 0.458 100 Y N 6.777 127.096 120.300 0.032 0.000 2.570 100 Y HA 0.562 5.111 4.550 -0.001 0.000 0.345 100 Y C -2.253 173.607 175.900 -0.066 0.000 1.014 100 Y CA -2.224 55.859 58.100 -0.027 0.000 1.063 100 Y CB 2.101 40.514 38.460 -0.078 0.000 1.272 100 Y HN 0.375 nan 8.280 nan 0.000 0.477 101 P HA 0.103 nan 4.420 nan 0.000 0.274 101 P C -0.630 176.646 177.300 -0.040 0.000 1.237 101 P CA -0.208 62.879 63.100 -0.021 0.000 0.793 101 P CB 0.943 32.586 31.700 -0.096 0.000 0.977 102 L N 3.045 124.249 121.223 -0.033 0.000 2.615 102 L HA 0.006 4.345 4.340 -0.001 0.000 0.284 102 L C -1.442 175.395 176.870 -0.055 0.000 1.237 102 L CA -1.108 53.710 54.840 -0.036 0.000 0.905 102 L CB -0.809 41.216 42.059 -0.056 0.000 1.149 102 L HN 0.287 nan 8.230 nan 0.000 0.499 103 P HA -0.132 nan 4.420 nan 0.000 0.267 103 P C 0.059 177.288 177.300 -0.119 0.000 1.200 103 P CA 0.133 63.157 63.100 -0.127 0.000 0.772 103 P CB 0.294 31.980 31.700 -0.022 0.000 0.855 104 H N 1.465 120.264 119.070 -0.452 0.000 2.394 104 H HA -0.165 4.390 4.556 -0.001 0.000 0.322 104 H C -1.024 174.172 175.328 -0.220 0.000 1.012 104 H CA 0.827 56.636 56.048 -0.397 0.000 1.084 104 H CB -0.896 28.542 29.762 -0.539 0.000 1.597 104 H HN 0.326 nan 8.280 nan 0.000 0.375 105 M N 1.990 121.442 119.600 -0.247 0.000 2.501 105 M HA 0.140 4.619 4.480 -0.001 0.000 0.293 105 M C -0.316 175.836 176.300 -0.246 0.000 1.192 105 M CA -0.815 54.380 55.300 -0.175 0.000 0.886 105 M CB 1.715 34.296 32.600 -0.031 0.000 1.710 105 M HN 0.109 nan 8.290 nan 0.000 0.457 106 Y N 1.162 121.433 120.300 -0.048 0.000 2.605 106 Y HA 0.159 4.708 4.550 -0.001 0.000 0.336 106 Y C 0.601 176.502 175.900 0.003 0.000 1.111 106 Y CA -0.283 57.789 58.100 -0.046 0.000 1.422 106 Y CB 0.195 38.650 38.460 -0.008 0.000 1.193 106 Y HN 0.235 nan 8.280 nan 0.000 0.526 107 V N 6.632 126.629 119.914 0.139 0.000 2.439 107 V HA -0.046 4.074 4.120 -0.001 0.000 0.271 107 V C 1.185 177.477 176.094 0.329 0.000 1.040 107 V CA 0.129 62.550 62.300 0.201 0.000 1.002 107 V CB 0.295 32.265 31.823 0.245 0.000 1.000 107 V HN 0.839 nan 8.190 nan 0.000 0.477 108 I N 3.046 123.798 120.570 0.305 0.000 2.233 108 I HA 0.036 4.205 4.170 -0.001 0.000 0.243 108 I C 1.090 177.432 176.117 0.374 0.000 1.093 108 I CA 1.126 62.612 61.300 0.310 0.000 1.380 108 I CB 0.053 38.170 38.000 0.194 0.000 1.067 108 I HN 0.603 nan 8.210 nan 0.000 0.413 109 K N 0.864 121.464 120.400 0.334 0.000 2.594 109 K HA 0.044 4.363 4.320 -0.001 0.000 0.262 109 K C -1.665 175.088 176.600 0.255 0.000 0.954 109 K CA -0.612 55.836 56.287 0.269 0.000 0.917 109 K CB 0.924 33.471 32.500 0.078 0.000 1.343 109 K HN 0.034 nan 8.250 nan 0.000 0.428 110 D N 5.739 126.317 120.400 0.295 0.000 3.284 110 D HA -0.211 4.428 4.640 -0.001 0.000 0.205 110 D C 0.685 177.145 176.300 0.267 0.000 1.175 110 D CA 1.837 55.996 54.000 0.266 0.000 0.970 110 D CB -0.614 40.275 40.800 0.149 0.000 0.803 110 D HN 0.794 nan 8.370 nan 0.000 0.386 111 L N -2.579 118.826 121.223 0.303 0.000 5.081 111 L HA -0.291 4.048 4.340 -0.001 0.000 0.423 111 L C 0.350 177.314 176.870 0.158 0.000 1.019 111 L CA 0.688 55.644 54.840 0.194 0.000 1.223 111 L CB -1.437 40.728 42.059 0.178 0.000 1.940 111 L HN 0.312 nan 8.230 nan 0.000 0.675 112 V N 1.660 121.680 119.914 0.175 0.000 2.348 112 V HA 0.404 4.524 4.120 -0.001 0.000 0.270 112 V C -1.743 174.432 176.094 0.136 0.000 1.037 112 V CA -1.064 61.322 62.300 0.143 0.000 0.872 112 V CB 1.162 33.067 31.823 0.135 0.000 1.002 112 V HN -0.101 nan 8.190 nan 0.000 0.464 113 P HA 0.287 nan 4.420 nan 0.000 0.280 113 P C -0.862 176.498 177.300 0.100 0.000 1.272 113 P CA -0.672 62.477 63.100 0.082 0.000 0.819 113 P CB 0.887 32.598 31.700 0.018 0.000 1.122 114 D N 1.208 121.684 120.400 0.127 0.000 2.411 114 D HA 0.149 4.788 4.640 -0.001 0.000 0.225 114 D C 0.422 176.786 176.300 0.106 0.000 1.156 114 D CA -0.072 54.013 54.000 0.141 0.000 0.874 114 D CB 0.136 41.048 40.800 0.186 0.000 1.034 114 D HN 0.234 nan 8.370 nan 0.000 0.502 115 L N 2.463 123.717 121.223 0.053 0.000 2.628 115 L HA 0.035 4.374 4.340 -0.001 0.000 0.229 115 L C 2.205 179.046 176.870 -0.049 0.000 1.137 115 L CA -0.141 54.634 54.840 -0.108 0.000 0.909 115 L CB 0.090 41.912 42.059 -0.395 0.000 1.137 115 L HN 0.201 nan 8.230 nan 0.000 0.470 116 S N 0.755 116.547 115.700 0.152 0.000 2.359 116 S HA -0.261 4.208 4.470 -0.001 0.000 0.223 116 S C 1.758 176.483 174.600 0.209 0.000 1.039 116 S CA 2.240 60.583 58.200 0.238 0.000 1.042 116 S CB -0.372 62.939 63.200 0.185 0.000 0.915 116 S HN 0.568 nan 8.310 nan 0.000 0.439 117 N N 0.688 119.494 118.700 0.178 0.000 2.120 117 N HA -0.122 4.618 4.740 -0.001 0.000 0.188 117 N C 1.524 177.149 175.510 0.192 0.000 1.024 117 N CA 1.284 54.438 53.050 0.173 0.000 0.852 117 N CB -0.392 38.200 38.487 0.174 0.000 1.003 117 N HN 0.365 nan 8.380 nan 0.000 0.424 118 F N 0.102 120.075 119.950 0.038 0.000 2.095 118 F HA -0.223 4.304 4.527 -0.001 0.000 0.298 118 F C 1.503 177.315 175.800 0.020 0.000 1.104 118 F CA 1.536 59.526 58.000 -0.018 0.000 1.232 118 F CB -0.620 38.251 39.000 -0.215 0.000 0.987 118 F HN 0.093 nan 8.300 nan 0.000 0.475 119 Y N 0.525 120.893 120.300 0.115 0.000 2.181 119 Y HA -0.058 4.492 4.550 -0.001 0.000 0.288 119 Y C 2.672 178.601 175.900 0.048 0.000 1.146 119 Y CA 0.777 58.903 58.100 0.043 0.000 1.164 119 Y CB -1.657 36.901 38.460 0.163 0.000 0.982 119 Y HN 0.179 nan 8.280 nan 0.000 0.515 120 A N 0.023 122.971 122.820 0.213 0.000 1.940 120 A HA -0.269 4.050 4.320 -0.001 0.000 0.219 120 A C 2.137 179.760 177.584 0.065 0.000 1.176 120 A CA 1.878 53.993 52.037 0.130 0.000 0.631 120 A CB -0.711 18.359 19.000 0.117 0.000 0.814 120 A HN 0.563 nan 8.150 nan 0.000 0.446 121 Q N -2.121 117.702 119.800 0.038 0.000 2.079 121 Q HA -0.188 4.152 4.340 -0.001 0.000 0.200 121 Q C 2.016 178.007 176.000 -0.015 0.000 0.974 121 Q CA 1.646 57.449 55.803 -0.000 0.000 0.840 121 Q CB -0.369 28.363 28.738 -0.009 0.000 0.898 121 Q HN 0.821 nan 8.270 nan 0.000 0.430 122 Y N 1.879 122.076 120.300 -0.171 0.000 2.207 122 Y HA -0.256 4.294 4.550 -0.001 0.000 0.287 122 Y C 2.159 178.014 175.900 -0.076 0.000 1.156 122 Y CA 1.619 59.630 58.100 -0.148 0.000 1.182 122 Y CB -0.032 38.323 38.460 -0.175 0.000 0.979 122 Y HN -0.097 nan 8.280 nan 0.000 0.521 123 K N -0.177 120.153 120.400 -0.117 0.000 2.147 123 K HA -0.153 4.167 4.320 -0.001 0.000 0.205 123 K C 2.255 178.751 176.600 -0.174 0.000 1.049 123 K CA 1.468 57.656 56.287 -0.166 0.000 0.936 123 K CB -0.279 32.205 32.500 -0.027 0.000 0.722 123 K HN 0.472 nan 8.250 nan 0.000 0.446 124 S N 0.839 116.468 115.700 -0.119 0.000 2.453 124 S HA -0.114 4.356 4.470 -0.001 0.000 0.231 124 S C 1.863 176.376 174.600 -0.146 0.000 1.005 124 S CA 0.892 59.033 58.200 -0.098 0.000 0.949 124 S CB -0.652 62.520 63.200 -0.047 0.000 0.774 124 S HN 0.532 nan 8.310 nan 0.000 0.510 125 I N -1.296 119.151 120.570 -0.205 0.000 3.684 125 I HA 0.311 4.480 4.170 -0.001 0.000 0.304 125 I C -0.267 175.608 176.117 -0.403 0.000 1.278 125 I CA -0.118 61.047 61.300 -0.226 0.000 1.272 125 I CB -0.836 37.075 38.000 -0.150 0.000 1.029 125 I HN 0.070 nan 8.210 nan 0.000 0.458 126 E N 1.837 121.712 120.200 -0.541 0.000 2.414 126 E HA -0.130 4.219 4.350 -0.001 0.000 0.173 126 E C -2.094 173.703 176.600 -1.337 0.000 1.551 126 E CA 0.078 55.871 56.400 -1.013 0.000 0.661 126 E CB -0.925 28.156 29.700 -1.032 0.000 1.108 126 E HN 0.460 nan 8.360 nan 0.000 0.365 127 P HA 0.004 nan 4.420 nan 0.000 0.226 127 P C -1.146 175.478 177.300 -1.126 0.000 1.783 127 P CA 0.537 63.030 63.100 -1.012 0.000 0.980 127 P CB -0.729 30.687 31.700 -0.472 0.000 1.967 128 Y N -2.071 117.346 120.300 -1.472 0.000 2.597 128 Y HA 0.460 5.009 4.550 -0.001 0.000 0.340 128 Y C -0.485 174.686 175.900 -1.215 0.000 1.097 128 Y CA -2.106 55.265 58.100 -1.214 0.000 1.037 128 Y CB 0.637 38.784 38.460 -0.521 0.000 1.305 128 Y HN -0.220 nan 8.280 nan 0.000 0.463 129 L N 3.220 124.193 121.223 -0.417 0.000 2.499 129 L HA 0.260 4.600 4.340 -0.001 0.000 0.273 129 L C -0.612 176.230 176.870 -0.048 0.000 1.195 129 L CA 0.172 55.004 54.840 -0.014 0.000 0.882 129 L CB 0.408 42.632 42.059 0.276 0.000 1.133 129 L HN 0.727 nan 8.230 nan 0.000 0.483 130 K N 5.568 125.912 120.400 -0.093 0.000 2.502 130 K HA 0.412 4.731 4.320 -0.001 0.000 0.254 130 K C -1.160 175.412 176.600 -0.046 0.000 0.947 130 K CA -0.936 55.216 56.287 -0.225 0.000 0.834 130 K CB 1.890 33.994 32.500 -0.661 0.000 1.112 130 K HN 0.389 nan 8.250 nan 0.000 0.427 131 K N 2.451 122.843 120.400 -0.015 0.000 2.207 131 K HA 0.282 4.601 4.320 -0.001 0.000 0.255 131 K C 0.705 177.427 176.600 0.203 0.000 0.941 131 K CA -0.716 55.616 56.287 0.076 0.000 0.825 131 K CB 1.782 34.267 32.500 -0.024 0.000 1.119 131 K HN 0.314 nan 8.250 nan 0.000 0.430 132 K N 0.637 121.184 120.400 0.246 0.000 2.097 132 K HA -0.118 4.201 4.320 -0.001 0.000 0.206 132 K C 0.249 176.931 176.600 0.135 0.000 1.049 132 K CA 1.310 57.740 56.287 0.238 0.000 0.933 132 K CB 0.230 32.778 32.500 0.080 0.000 0.717 132 K HN 0.559 nan 8.250 nan 0.000 0.442 133 D N 1.011 121.459 120.400 0.080 0.000 2.346 133 D HA 0.056 4.695 4.640 -0.001 0.000 0.255 133 D C -1.040 175.290 176.300 0.050 0.000 1.276 133 D CA -0.067 53.967 54.000 0.057 0.000 0.941 133 D CB 0.745 41.568 40.800 0.040 0.000 1.199 133 D HN 0.014 nan 8.370 nan 0.000 0.537 134 E N 0.655 120.887 120.200 0.053 0.000 2.411 134 E HA 0.107 4.457 4.350 -0.001 0.000 0.228 134 E C 1.126 177.760 176.600 0.057 0.000 1.169 134 E CA -0.316 56.124 56.400 0.067 0.000 1.421 134 E CB 0.520 30.263 29.700 0.072 0.000 1.333 134 E HN 0.158 nan 8.360 nan 0.000 0.434 135 S N -0.177 115.551 115.700 0.047 0.000 2.522 135 S HA -0.067 4.402 4.470 -0.001 0.000 0.227 135 S C 1.415 176.038 174.600 0.040 0.000 0.986 135 S CA 0.149 58.370 58.200 0.035 0.000 0.929 135 S CB -0.024 63.193 63.200 0.027 0.000 0.769 135 S HN 0.171 nan 8.310 nan 0.000 0.529 136 Q N 1.361 121.197 119.800 0.060 0.000 2.219 136 Q HA 0.217 4.557 4.340 -0.001 0.000 0.209 136 Q C 0.267 176.317 176.000 0.083 0.000 0.854 136 Q CA 0.064 55.906 55.803 0.065 0.000 0.960 136 Q CB 0.420 29.203 28.738 0.073 0.000 1.116 136 Q HN 0.955 nan 8.270 nan 0.000 0.500 137 E N -1.174 119.084 120.200 0.096 0.000 2.392 137 E HA 0.330 4.679 4.350 -0.001 0.000 0.259 137 E C 0.791 177.397 176.600 0.011 0.000 1.108 137 E CA 0.575 57.033 56.400 0.097 0.000 0.916 137 E CB 0.533 30.316 29.700 0.138 0.000 0.989 137 E HN 0.102 nan 8.360 nan 0.000 0.432 138 G N 2.792 111.562 108.800 -0.050 0.000 2.317 138 G HA2 -0.398 3.561 3.960 -0.001 0.000 0.227 138 G HA3 -0.398 3.561 3.960 -0.001 0.000 0.227 138 G C 0.940 175.796 174.900 -0.073 0.000 1.042 138 G CA 0.572 45.634 45.100 -0.064 0.000 0.623 138 G HN 0.679 nan 8.290 nan 0.000 0.509 139 K N -0.860 119.506 120.400 -0.057 0.000 2.335 139 K HA 0.430 4.749 4.320 -0.001 0.000 0.195 139 K C 0.706 177.273 176.600 -0.055 0.000 1.058 139 K CA 0.368 56.628 56.287 -0.044 0.000 0.988 139 K CB 0.389 32.878 32.500 -0.019 0.000 0.880 139 K HN 0.278 nan 8.250 nan 0.000 0.513 140 Q N 2.220 121.975 119.800 -0.075 0.000 2.323 140 Q HA 0.129 4.469 4.340 -0.001 0.000 0.271 140 Q C -1.256 174.645 176.000 -0.165 0.000 1.048 140 Q CA -0.444 55.317 55.803 -0.071 0.000 0.792 140 Q CB 2.353 31.089 28.738 -0.003 0.000 1.280 140 Q HN 0.390 nan 8.270 nan 0.000 0.441 141 Q N 1.871 121.589 119.800 -0.136 0.000 2.311 141 Q HA 0.190 4.529 4.340 -0.001 0.000 0.272 141 Q C -0.777 175.185 176.000 -0.063 0.000 1.012 141 Q CA 0.220 55.919 55.803 -0.174 0.000 0.891 141 Q CB 0.161 28.845 28.738 -0.089 0.000 1.201 141 Q HN 0.460 nan 8.270 nan 0.000 0.391 142 Y N 2.009 122.314 120.300 0.008 0.000 2.425 142 Y HA 0.160 4.709 4.550 -0.001 0.000 0.331 142 Y C 0.378 176.281 175.900 0.004 0.000 1.157 142 Y CA -0.965 57.142 58.100 0.011 0.000 1.372 142 Y CB 0.610 39.082 38.460 0.019 0.000 1.253 142 Y HN 0.468 nan 8.280 nan 0.000 0.536 143 L N 3.621 124.947 121.223 0.172 0.000 2.349 143 L HA 0.274 4.613 4.340 -0.001 0.000 0.275 143 L C -0.211 176.700 176.870 0.069 0.000 1.115 143 L CA 0.053 54.946 54.840 0.087 0.000 0.820 143 L CB 0.940 43.035 42.059 0.060 0.000 1.135 143 L HN 0.633 nan 8.230 nan 0.000 0.445 144 Q N 2.024 121.849 119.800 0.042 0.000 2.281 144 Q HA 0.275 4.614 4.340 -0.001 0.000 0.263 144 Q C -0.881 175.124 176.000 0.008 0.000 0.989 144 Q CA -0.567 55.250 55.803 0.022 0.000 0.852 144 Q CB 2.040 30.789 28.738 0.019 0.000 1.337 144 Q HN 0.756 nan 8.270 nan 0.000 0.418 145 S N 2.736 118.438 115.700 0.003 0.000 2.584 145 S HA 0.149 4.618 4.470 -0.001 0.000 0.270 145 S C 1.465 176.062 174.600 -0.005 0.000 1.346 145 S CA -0.145 58.055 58.200 0.000 0.000 1.018 145 S CB 0.304 63.504 63.200 0.001 0.000 0.899 145 S HN 0.750 nan 8.310 nan 0.000 0.542 146 I N -1.273 119.294 120.570 -0.004 0.000 2.335 146 I HA -0.133 4.036 4.170 -0.001 0.000 0.251 146 I C 2.287 178.400 176.117 -0.006 0.000 1.129 146 I CA 1.833 63.129 61.300 -0.006 0.000 1.402 146 I CB -0.494 37.504 38.000 -0.003 0.000 1.069 146 I HN 0.860 nan 8.210 nan 0.000 0.424 147 E N 1.541 121.739 120.200 -0.003 0.000 2.072 147 E HA -0.227 4.122 4.350 -0.001 0.000 0.190 147 E C 2.087 178.682 176.600 -0.007 0.000 0.982 147 E CA 1.237 57.636 56.400 -0.002 0.000 0.803 147 E CB -0.025 29.676 29.700 0.001 0.000 0.755 147 E HN 0.620 nan 8.360 nan 0.000 0.453 148 E N -0.119 120.074 120.200 -0.011 0.000 2.268 148 E HA -0.194 4.155 4.350 -0.001 0.000 0.195 148 E C 2.012 178.591 176.600 -0.034 0.000 0.995 148 E CA 0.501 56.889 56.400 -0.021 0.000 0.836 148 E CB 0.080 29.769 29.700 -0.018 0.000 0.763 148 E HN -0.013 nan 8.360 nan 0.000 0.491 149 R N 1.418 121.899 120.500 -0.031 0.000 2.093 149 R HA -0.076 4.263 4.340 -0.001 0.000 0.224 149 R C 1.498 177.780 176.300 -0.031 0.000 1.101 149 R CA 1.409 57.481 56.100 -0.047 0.000 0.979 149 R CB -0.039 30.233 30.300 -0.045 0.000 0.877 149 R HN 0.101 nan 8.270 nan 0.000 0.441 150 E N 0.164 120.359 120.200 -0.008 0.000 2.204 150 E HA -0.129 4.220 4.350 -0.001 0.000 0.194 150 E C 1.525 178.136 176.600 0.017 0.000 0.989 150 E CA 0.996 57.404 56.400 0.014 0.000 0.824 150 E CB 0.027 29.735 29.700 0.015 0.000 0.756 150 E HN 0.277 nan 8.360 nan 0.000 0.477 151 K N 0.236 120.634 120.400 -0.003 0.000 2.442 151 K HA -0.113 4.206 4.320 -0.001 0.000 0.199 151 K C 1.535 178.123 176.600 -0.021 0.000 1.044 151 K CA 0.684 56.965 56.287 -0.011 0.000 0.941 151 K CB 0.080 32.556 32.500 -0.040 0.000 0.759 151 K HN 0.197 nan 8.250 nan 0.000 0.472 152 L N 0.006 121.222 121.223 -0.012 0.000 2.556 152 L HA 0.079 4.418 4.340 -0.001 0.000 0.226 152 L C 0.201 177.169 176.870 0.163 0.000 1.089 152 L CA -0.227 54.619 54.840 0.010 0.000 0.864 152 L CB 0.120 42.133 42.059 -0.077 0.000 1.067 152 L HN -0.005 nan 8.230 nan 0.000 0.477 153 D N 1.105 121.594 120.400 0.148 0.000 2.455 153 D HA 0.195 4.834 4.640 -0.001 0.000 0.241 153 D C 1.235 177.571 176.300 0.060 0.000 1.138 153 D CA 1.485 55.584 54.000 0.164 0.000 0.877 153 D CB 1.251 42.115 40.800 0.108 0.000 1.187 153 D HN 0.273 nan 8.370 nan 0.000 0.451 154 G N 1.521 110.300 108.800 -0.036 0.000 2.179 154 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.260 154 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.260 154 G C 0.873 175.737 174.900 -0.060 0.000 0.977 154 G CA 0.552 45.612 45.100 -0.066 0.000 0.641 154 G HN 0.493 nan 8.290 nan 0.000 0.533 155 L N -1.609 119.592 121.223 -0.037 0.000 2.586 155 L HA 0.239 4.579 4.340 -0.001 0.000 0.204 155 L C 2.373 179.233 176.870 -0.018 0.000 1.053 155 L CA 0.731 55.574 54.840 0.005 0.000 0.856 155 L CB -0.432 41.661 42.059 0.058 0.000 1.192 155 L HN 0.339 nan 8.230 nan 0.000 0.484 156 Y N 0.181 120.436 120.300 -0.075 0.000 2.337 156 Y HA 0.002 4.552 4.550 -0.002 0.000 0.293 156 Y C 1.972 177.851 175.900 -0.036 0.000 1.123 156 Y CA 0.636 58.687 58.100 -0.081 0.000 1.201 156 Y CB -0.710 37.681 38.460 -0.115 0.000 1.011 156 Y HN 0.023 nan 8.280 nan 0.000 0.545 157 E N 0.838 120.559 120.200 -0.798 0.000 2.219 157 E HA -0.180 4.169 4.350 -0.001 0.000 0.198 157 E C 0.926 177.397 176.600 -0.216 0.000 0.998 157 E CA 1.050 57.111 56.400 -0.564 0.000 0.818 157 E CB -0.585 28.794 29.700 -0.535 0.000 0.741 157 E HN 0.478 nan 8.360 nan 0.000 0.477 158 C N 2.381 121.593 119.300 -0.147 0.000 2.409 158 C HA -0.047 4.412 4.460 -0.001 0.000 0.398 158 C C 1.781 176.748 174.990 -0.039 0.000 1.507 158 C CA -0.364 58.611 59.018 -0.071 0.000 1.460 158 C CB -1.019 26.697 27.740 -0.040 0.000 2.472 158 C HN 0.500 nan 8.230 nan 0.000 0.614 159 I N 5.168 125.720 120.570 -0.029 0.000 3.812 159 I HA 0.188 4.357 4.170 -0.001 0.000 0.320 159 I C 0.844 176.972 176.117 0.018 0.000 1.276 159 I CA 0.303 61.601 61.300 -0.004 0.000 1.164 159 I CB -1.050 36.948 38.000 -0.002 0.000 1.009 159 I HN 0.865 nan 8.210 nan 0.000 0.431 160 L N 1.319 122.554 121.223 0.020 0.000 3.601 160 L HA -0.253 4.086 4.340 -0.001 0.000 0.469 160 L C 1.601 178.545 176.870 0.123 0.000 1.294 160 L CA 0.315 55.224 54.840 0.115 0.000 0.829 160 L CB -2.532 39.567 42.059 0.067 0.000 1.628 160 L HN 0.687 nan 8.230 nan 0.000 0.868 161 C N -1.803 117.498 119.300 0.002 0.000 2.539 161 C HA 0.597 5.057 4.460 -0.001 0.000 0.268 161 C C 2.049 176.887 174.990 -0.253 0.000 1.395 161 C CA 0.184 59.155 59.018 -0.078 0.000 1.757 161 C CB -0.178 27.525 27.740 -0.062 0.000 1.851 161 C HN 1.713 nan 8.230 nan 0.000 0.545 162 A N -1.095 121.504 122.820 -0.368 0.000 2.905 162 A HA -0.253 4.066 4.320 -0.001 0.000 0.260 162 A C 1.248 178.591 177.584 -0.401 0.000 1.398 162 A CA 0.968 52.565 52.037 -0.733 0.000 0.840 162 A CB -2.546 15.539 19.000 -1.525 0.000 1.059 162 A HN 0.817 nan 8.150 nan 0.000 0.647 163 C N -1.260 117.903 119.300 -0.227 0.000 2.486 163 C HA -0.083 4.376 4.460 -0.001 0.000 0.279 163 C C 2.924 177.828 174.990 -0.142 0.000 1.302 163 C CA 1.264 60.192 59.018 -0.150 0.000 1.720 163 C CB -1.386 26.294 27.740 -0.099 0.000 2.030 163 C HN 1.242 nan 8.230 nan 0.000 0.490 164 C N -0.513 118.701 119.300 -0.142 0.000 2.476 164 C HA -0.017 4.442 4.460 -0.001 0.000 0.278 164 C C 2.844 177.717 174.990 -0.195 0.000 1.274 164 C CA 1.167 60.103 59.018 -0.137 0.000 1.713 164 C CB -1.531 26.148 27.740 -0.103 0.000 2.039 164 C HN 0.499 nan 8.230 nan 0.000 0.484 165 S N 0.430 115.978 115.700 -0.253 0.000 2.382 165 S HA -0.158 4.311 4.470 -0.001 0.000 0.228 165 S C 1.998 176.294 174.600 -0.507 0.000 1.027 165 S CA 2.041 59.964 58.200 -0.461 0.000 0.991 165 S CB -0.680 62.176 63.200 -0.573 0.000 0.823 165 S HN 0.798 nan 8.310 nan 0.000 0.469 166 T N 1.119 115.483 114.554 -0.316 0.000 3.088 166 T HA 0.032 4.381 4.350 -0.001 0.000 0.259 166 T C 1.873 176.605 174.700 0.053 0.000 1.122 166 T CA 1.071 63.133 62.100 -0.062 0.000 1.095 166 T CB -0.211 68.621 68.868 -0.059 0.000 0.930 166 T HN 0.548 nan 8.240 nan 0.000 0.508 167 S N -0.799 114.827 115.700 -0.123 0.000 2.501 167 S HA 0.086 4.556 4.470 -0.001 0.000 0.220 167 S C 1.132 175.401 174.600 -0.551 0.000 0.997 167 S CA -0.361 57.729 58.200 -0.183 0.000 0.919 167 S CB -0.739 62.384 63.200 -0.128 0.000 0.778 167 S HN 0.507 nan 8.310 nan 0.000 0.523 168 C N 3.889 122.881 119.300 -0.513 0.000 2.629 168 C HA 0.469 4.929 4.460 -0.001 0.000 0.410 168 C C -1.173 173.213 174.990 -1.007 0.000 1.339 168 C CA -1.638 57.054 59.018 -0.543 0.000 1.810 168 C CB 0.590 28.216 27.740 -0.190 0.000 2.549 168 C HN 0.346 nan 8.230 nan 0.000 0.589 169 P HA -0.071 nan 4.420 nan 0.000 0.218 169 P C 1.737 178.544 177.300 -0.823 0.000 1.149 169 P CA 1.331 63.723 63.100 -1.179 0.000 0.817 169 P CB 0.109 31.469 31.700 -0.567 0.000 0.785 170 S N -1.973 113.516 115.700 -0.352 0.000 2.402 170 S HA -0.160 4.309 4.470 -0.001 0.000 0.229 170 S C 1.718 176.341 174.600 0.037 0.000 1.021 170 S CA 0.767 58.900 58.200 -0.112 0.000 0.974 170 S CB -0.966 62.094 63.200 -0.233 0.000 0.800 170 S HN 0.178 nan 8.310 nan 0.000 0.484 171 Y N 0.322 120.587 120.300 -0.059 0.000 2.395 171 Y HA -0.082 4.467 4.550 -0.001 0.000 0.293 171 Y C 1.705 177.569 175.900 -0.060 0.000 1.123 171 Y CA 0.940 59.065 58.100 0.042 0.000 1.227 171 Y CB -0.083 38.373 38.460 -0.007 0.000 1.012 171 Y HN 0.279 nan 8.280 nan 0.000 0.552 172 W N -0.485 120.575 121.300 -0.401 0.000 2.354 172 W HA -0.210 4.449 4.660 -0.001 0.000 0.315 172 W C 1.967 177.991 176.519 -0.826 0.000 1.206 172 W CA 1.162 57.992 57.345 -0.857 0.000 1.290 172 W CB -1.608 27.071 29.460 -1.302 0.000 1.152 172 W HN 0.227 nan 8.180 nan 0.000 0.489 173 W N -0.077 121.211 121.300 -0.020 0.000 2.444 173 W HA -0.073 4.587 4.660 -0.001 0.000 0.308 173 W C 1.140 177.650 176.519 -0.014 0.000 1.183 173 W CA 0.547 57.872 57.345 -0.034 0.000 1.340 173 W CB -0.884 28.606 29.460 0.051 0.000 1.138 173 W HN -0.271 nan 8.180 nan 0.000 0.510 174 N N 0.547 119.381 118.700 0.224 0.000 2.538 174 N HA 0.138 4.877 4.740 -0.001 0.000 0.291 174 N C 1.147 176.682 175.510 0.042 0.000 1.323 174 N CA 0.390 53.563 53.050 0.205 0.000 0.934 174 N CB 0.310 39.021 38.487 0.373 0.000 1.255 174 N HN 0.142 nan 8.380 nan 0.000 0.509 175 G N 1.380 110.054 108.800 -0.210 0.000 2.448 175 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.219 175 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.219 175 G C 1.207 175.911 174.900 -0.328 0.000 1.127 175 G CA 0.782 45.483 45.100 -0.665 0.000 0.766 175 G HN 0.377 nan 8.290 nan 0.000 0.552 176 D N 0.902 121.237 120.400 -0.109 0.000 2.117 176 D HA -0.080 4.559 4.640 -0.001 0.000 0.197 176 D C 2.065 178.344 176.300 -0.036 0.000 0.987 176 D CA 1.250 55.224 54.000 -0.043 0.000 0.829 176 D CB -0.272 40.515 40.800 -0.021 0.000 0.961 176 D HN 0.385 nan 8.370 nan 0.000 0.460 177 K N -1.830 118.559 120.400 -0.018 0.000 2.350 177 K HA 0.056 4.375 4.320 -0.001 0.000 0.196 177 K C -0.007 176.718 176.600 0.208 0.000 1.084 177 K CA -0.316 55.969 56.287 -0.004 0.000 0.967 177 K CB 0.455 32.755 32.500 -0.333 0.000 0.950 177 K HN 0.129 nan 8.250 nan 0.000 0.512 178 Y N 1.907 122.290 120.300 0.139 0.000 2.304 178 Y HA 0.116 4.665 4.550 -0.001 0.000 0.328 178 Y C 0.947 176.953 175.900 0.177 0.000 1.123 178 Y CA -0.716 57.486 58.100 0.170 0.000 1.218 178 Y CB 0.627 39.190 38.460 0.172 0.000 1.207 178 Y HN -0.114 nan 8.280 nan 0.000 0.495 179 L N 4.954 125.991 121.223 -0.310 0.000 2.156 179 L HA 0.132 4.471 4.340 -0.001 0.000 0.208 179 L C 1.247 177.891 176.870 -0.378 0.000 1.095 179 L CA 0.923 55.611 54.840 -0.254 0.000 0.770 179 L CB -0.949 41.013 42.059 -0.162 0.000 0.914 179 L HN 1.038 nan 8.230 nan 0.000 0.439 180 G N -0.723 107.405 108.800 -1.120 0.000 2.758 180 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.686 180 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.686 180 G C -2.159 172.523 174.900 -0.364 0.000 1.389 180 G CA -0.377 44.301 45.100 -0.704 0.000 0.845 180 G HN -0.023 nan 8.290 nan 0.000 0.572 181 P HA -0.135 nan 4.420 nan 0.000 0.214 181 P C 2.228 179.483 177.300 -0.075 0.000 1.163 181 P CA 2.960 66.004 63.100 -0.093 0.000 0.883 181 P CB -0.243 31.412 31.700 -0.075 0.000 0.788 182 A N 0.097 122.876 122.820 -0.068 0.000 1.869 182 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 182 A C 2.520 180.090 177.584 -0.024 0.000 1.203 182 A CA 3.017 55.051 52.037 -0.004 0.000 0.638 182 A CB -1.841 17.252 19.000 0.155 0.000 0.831 182 A HN 0.102 nan 8.150 nan 0.000 0.450 183 V N -0.405 119.461 119.914 -0.079 0.000 2.427 183 V HA -0.207 3.912 4.120 -0.001 0.000 0.248 183 V C 2.516 178.628 176.094 0.029 0.000 1.051 183 V CA 1.794 64.083 62.300 -0.018 0.000 1.048 183 V CB -0.767 31.002 31.823 -0.089 0.000 0.666 183 V HN 0.535 nan 8.190 nan 0.000 0.456 184 L N -1.112 120.097 121.223 -0.024 0.000 2.141 184 L HA -0.153 4.186 4.340 -0.001 0.000 0.209 184 L C 2.500 179.405 176.870 0.058 0.000 1.094 184 L CA 1.462 56.304 54.840 0.003 0.000 0.763 184 L CB -0.296 41.744 42.059 -0.032 0.000 0.908 184 L HN 0.338 nan 8.230 nan 0.000 0.437 185 M N -1.033 118.598 119.600 0.051 0.000 2.132 185 M HA -0.214 4.266 4.480 -0.001 0.000 0.263 185 M C 2.267 178.656 176.300 0.149 0.000 1.065 185 M CA 1.560 56.913 55.300 0.088 0.000 1.122 185 M CB -0.050 32.576 32.600 0.043 0.000 1.365 185 M HN 0.252 nan 8.290 nan 0.000 0.411 186 Q N -0.175 119.720 119.800 0.160 0.000 2.170 186 Q HA -0.064 4.275 4.340 -0.001 0.000 0.203 186 Q C 2.041 178.221 176.000 0.300 0.000 0.976 186 Q CA 1.662 57.615 55.803 0.249 0.000 0.858 186 Q CB -0.704 28.282 28.738 0.413 0.000 0.907 186 Q HN 0.621 nan 8.270 nan 0.000 0.433 187 A N -0.106 122.844 122.820 0.217 0.000 1.902 187 A HA -0.215 4.104 4.320 -0.001 0.000 0.217 187 A C 1.979 179.684 177.584 0.202 0.000 1.181 187 A CA 1.403 53.547 52.037 0.178 0.000 0.623 187 A CB -0.778 18.277 19.000 0.092 0.000 0.818 187 A HN 0.391 nan 8.150 nan 0.000 0.443 188 Y N 0.089 120.422 120.300 0.056 0.000 2.263 188 Y HA -0.104 4.446 4.550 -0.001 0.000 0.292 188 Y C 2.496 178.407 175.900 0.017 0.000 1.130 188 Y CA 1.662 59.778 58.100 0.028 0.000 1.179 188 Y CB -0.266 38.197 38.460 0.004 0.000 0.998 188 Y HN 0.244 nan 8.280 nan 0.000 0.532 189 R N -0.505 120.007 120.500 0.020 0.000 2.139 189 R HA -0.241 4.098 4.340 -0.001 0.000 0.243 189 R C 1.349 177.437 176.300 -0.354 0.000 1.145 189 R CA 2.193 58.185 56.100 -0.181 0.000 0.976 189 R CB -0.842 29.361 30.300 -0.162 0.000 0.866 189 R HN 0.534 nan 8.270 nan 0.000 0.449 190 W N -0.840 120.420 121.300 -0.067 0.000 3.114 190 W HA 0.191 4.850 4.660 -0.002 0.000 0.279 190 W C 2.084 178.535 176.519 -0.113 0.000 1.277 190 W CA -0.311 56.985 57.345 -0.082 0.000 1.630 190 W CB 0.058 29.466 29.460 -0.086 0.000 1.087 190 W HN -0.006 nan 8.180 nan 0.000 0.637 191 M N 0.494 120.101 119.600 0.012 0.000 2.098 191 M HA -0.134 4.346 4.480 -0.001 0.000 0.262 191 M C 2.044 178.253 176.300 -0.153 0.000 1.072 191 M CA 1.375 56.633 55.300 -0.069 0.000 1.133 191 M CB -0.502 32.045 32.600 -0.088 0.000 1.344 191 M HN -0.079 nan 8.290 nan 0.000 0.414 192 I N -1.689 118.677 120.570 -0.339 0.000 3.735 192 I HA 0.069 4.238 4.170 -0.001 0.000 0.310 192 I C 0.057 176.072 176.117 -0.171 0.000 1.270 192 I CA 0.510 61.647 61.300 -0.271 0.000 1.207 192 I CB -1.474 36.300 38.000 -0.377 0.000 1.013 192 I HN 0.047 nan 8.210 nan 0.000 0.452 193 D N 2.611 122.926 120.400 -0.141 0.000 2.363 193 D HA -0.016 4.623 4.640 -0.001 0.000 0.263 193 D C 1.561 177.847 176.300 -0.024 0.000 1.258 193 D CA 0.594 54.538 54.000 -0.093 0.000 0.907 193 D CB 1.299 42.045 40.800 -0.090 0.000 1.107 193 D HN 0.429 nan 8.370 nan 0.000 0.495 194 S N 4.348 120.029 115.700 -0.032 0.000 2.400 194 S HA -0.214 4.255 4.470 -0.001 0.000 0.232 194 S C 1.697 176.293 174.600 -0.006 0.000 1.025 194 S CA 0.709 58.899 58.200 -0.017 0.000 0.993 194 S CB -0.019 63.170 63.200 -0.018 0.000 0.808 194 S HN 0.530 nan 8.310 nan 0.000 0.478 195 R N 1.390 121.896 120.500 0.009 0.000 2.115 195 R HA 0.108 4.447 4.340 -0.001 0.000 0.230 195 R C 0.421 176.715 176.300 -0.010 0.000 1.111 195 R CA 1.046 57.135 56.100 -0.018 0.000 0.976 195 R CB -0.597 29.733 30.300 0.051 0.000 0.870 195 R HN 0.488 nan 8.270 nan 0.000 0.445 196 D N 0.433 120.879 120.400 0.077 0.000 2.425 196 D HA -0.044 4.595 4.640 -0.001 0.000 0.247 196 D C 0.193 176.552 176.300 0.099 0.000 1.147 196 D CA 0.304 54.373 54.000 0.116 0.000 0.879 196 D CB 0.809 41.724 40.800 0.191 0.000 1.179 196 D HN -0.044 nan 8.370 nan 0.000 0.456 197 D N 2.391 122.889 120.400 0.164 0.000 2.366 197 D HA -0.013 4.627 4.640 -0.001 0.000 0.205 197 D C 0.395 176.794 176.300 0.165 0.000 1.022 197 D CA 0.238 54.331 54.000 0.154 0.000 0.868 197 D CB 0.136 41.036 40.800 0.167 0.000 0.953 197 D HN 0.389 nan 8.370 nan 0.000 0.514 198 F N 1.192 121.127 119.950 -0.025 0.000 2.873 198 F HA 0.133 4.660 4.527 -0.001 0.000 0.289 198 F C 1.715 177.493 175.800 -0.038 0.000 1.206 198 F CA 0.020 58.001 58.000 -0.032 0.000 1.401 198 F CB -0.270 38.700 39.000 -0.049 0.000 0.996 198 F HN -0.214 nan 8.300 nan 0.000 0.511 199 T N -1.771 112.822 114.554 0.065 0.000 2.821 199 T HA -0.196 4.153 4.350 -0.001 0.000 0.267 199 T C 1.975 176.647 174.700 -0.046 0.000 1.046 199 T CA 1.316 63.425 62.100 0.015 0.000 1.139 199 T CB -0.012 68.857 68.868 0.003 0.000 0.871 199 T HN 0.428 nan 8.240 nan 0.000 0.454 200 E N 1.068 121.237 120.200 -0.052 0.000 2.046 200 E HA -0.156 4.194 4.350 -0.001 0.000 0.190 200 E C 2.313 178.869 176.600 -0.073 0.000 0.982 200 E CA 0.955 57.315 56.400 -0.067 0.000 0.800 200 E CB 0.092 29.810 29.700 0.029 0.000 0.756 200 E HN 0.564 nan 8.360 nan 0.000 0.449 201 E N 0.531 120.708 120.200 -0.037 0.000 2.274 201 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 201 E C 1.973 178.580 176.600 0.012 0.000 0.996 201 E CA 0.531 56.933 56.400 0.004 0.000 0.840 201 E CB -0.254 29.461 29.700 0.025 0.000 0.772 201 E HN 0.234 nan 8.360 nan 0.000 0.491 202 R N 0.446 120.947 120.500 0.001 0.000 2.092 202 R HA 0.057 4.396 4.340 -0.001 0.000 0.231 202 R C 2.613 178.878 176.300 -0.059 0.000 1.119 202 R CA 0.939 57.028 56.100 -0.018 0.000 0.970 202 R CB -0.233 30.065 30.300 -0.004 0.000 0.864 202 R HN 0.168 nan 8.270 nan 0.000 0.440 203 L N -0.210 120.930 121.223 -0.137 0.000 2.056 203 L HA -0.074 4.266 4.340 -0.001 0.000 0.207 203 L C 2.532 179.328 176.870 -0.124 0.000 1.078 203 L CA 1.077 55.787 54.840 -0.216 0.000 0.749 203 L CB -0.455 41.275 42.059 -0.549 0.000 0.901 203 L HN 0.205 nan 8.230 nan 0.000 0.433 204 A N -0.376 122.401 122.820 -0.071 0.000 2.125 204 A HA -0.216 4.104 4.320 -0.001 0.000 0.219 204 A C 2.288 179.904 177.584 0.053 0.000 1.156 204 A CA 1.371 53.442 52.037 0.056 0.000 0.671 204 A CB -0.415 18.642 19.000 0.094 0.000 0.794 204 A HN 0.294 nan 8.150 nan 0.000 0.459 205 K N -0.655 119.757 120.400 0.020 0.000 2.439 205 K HA 0.134 4.453 4.320 -0.001 0.000 0.197 205 K C 0.539 177.158 176.600 0.031 0.000 1.041 205 K CA 0.487 56.788 56.287 0.023 0.000 0.970 205 K CB -0.137 32.362 32.500 -0.000 0.000 0.773 205 K HN 0.510 nan 8.250 nan 0.000 0.479 206 L N 0.934 122.172 121.223 0.026 0.000 2.818 206 L HA 0.148 4.487 4.340 -0.001 0.000 0.243 206 L C 0.202 177.126 176.870 0.090 0.000 1.185 206 L CA -0.234 54.618 54.840 0.021 0.000 0.988 206 L CB 0.667 42.690 42.059 -0.060 0.000 1.292 206 L HN -0.066 nan 8.230 nan 0.000 0.519 207 Q N 2.446 122.326 119.800 0.133 0.000 3.179 207 Q HA 0.128 4.467 4.340 -0.001 0.000 0.328 207 Q C -0.705 175.410 176.000 0.192 0.000 1.336 207 Q CA 0.279 56.197 55.803 0.193 0.000 0.939 207 Q CB -0.211 28.626 28.738 0.165 0.000 1.658 207 Q HN 0.490 nan 8.270 nan 0.000 0.486 208 D N -2.104 118.437 120.400 0.235 0.000 2.609 208 D HA 0.175 4.814 4.640 -0.001 0.000 0.239 208 D C -2.348 174.128 176.300 0.292 0.000 1.229 208 D CA -1.463 52.678 54.000 0.235 0.000 0.808 208 D CB 1.828 42.758 40.800 0.216 0.000 1.448 208 D HN -0.177 nan 8.370 nan 0.000 0.433 209 P HA -0.083 nan 4.420 nan 0.000 0.220 209 P C 1.001 178.281 177.300 -0.034 0.000 1.144 209 P CA 1.048 64.191 63.100 0.072 0.000 0.800 209 P CB 0.065 31.718 31.700 -0.077 0.000 0.772 210 F N -0.140 119.900 119.950 0.149 0.000 2.343 210 F HA 0.057 4.584 4.527 -0.001 0.000 0.286 210 F C 2.701 178.624 175.800 0.205 0.000 1.057 210 F CA 0.655 58.741 58.000 0.143 0.000 1.365 210 F CB -0.986 38.091 39.000 0.129 0.000 1.114 210 F HN -0.225 nan 8.300 nan 0.000 0.545 211 S N 0.636 116.545 115.700 0.349 0.000 2.372 211 S HA -0.231 4.239 4.470 -0.001 0.000 0.227 211 S C 1.769 176.508 174.600 0.232 0.000 1.044 211 S CA 2.197 60.542 58.200 0.241 0.000 1.050 211 S CB -0.476 62.804 63.200 0.133 0.000 0.901 211 S HN 0.333 nan 8.310 nan 0.000 0.447 212 L N -1.493 119.774 121.223 0.074 0.000 2.624 212 L HA 0.395 4.734 4.340 -0.001 0.000 0.222 212 L C 0.426 177.195 176.870 -0.167 0.000 1.046 212 L CA 0.683 55.474 54.840 -0.081 0.000 0.872 212 L CB -0.166 41.647 42.059 -0.410 0.000 1.190 212 L HN 0.142 nan 8.230 nan 0.000 0.487 213 Y N 0.100 120.399 120.300 -0.002 0.000 2.581 213 Y HA 0.276 4.825 4.550 -0.001 0.000 0.346 213 Y C 1.419 177.138 175.900 -0.303 0.000 1.147 213 Y CA -0.076 57.952 58.100 -0.120 0.000 1.353 213 Y CB -0.423 37.998 38.460 -0.065 0.000 1.187 213 Y HN 0.098 nan 8.280 nan 0.000 0.505 214 R N -0.636 119.609 120.500 -0.426 0.000 2.362 214 R HA 0.142 4.481 4.340 -0.001 0.000 0.227 214 R C 0.066 175.643 176.300 -1.204 0.000 0.905 214 R CA -0.417 55.190 56.100 -0.821 0.000 1.067 214 R CB -0.536 29.207 30.300 -0.928 0.000 1.078 214 R HN 0.327 nan 8.270 nan 0.000 0.516 215 C N 1.463 120.260 119.300 -0.838 0.000 2.637 215 C HA 0.182 4.641 4.460 -0.001 0.000 0.418 215 C C 0.340 174.962 174.990 -0.614 0.000 1.319 215 C CA -0.188 58.493 59.018 -0.562 0.000 1.949 215 C CB -0.171 27.457 27.740 -0.186 0.000 2.639 215 C HN 0.553 nan 8.230 nan 0.000 0.594 216 H N 3.234 122.249 119.070 -0.092 0.000 2.637 216 H HA 0.133 4.689 4.556 -0.001 0.000 0.245 216 H C 1.103 176.404 175.328 -0.045 0.000 1.190 216 H CA 0.824 56.837 56.048 -0.058 0.000 0.934 216 H CB -0.488 29.239 29.762 -0.058 0.000 1.950 216 H HN 0.981 nan 8.280 nan 0.000 0.614 217 T N -0.776 113.787 114.554 0.016 0.000 3.473 217 T HA -0.225 4.125 4.350 -0.001 0.000 0.403 217 T C 1.317 176.015 174.700 -0.002 0.000 0.768 217 T CA 0.683 62.782 62.100 -0.002 0.000 2.009 217 T CB -2.393 66.475 68.868 0.001 0.000 1.715 217 T HN 0.436 nan 8.240 nan 0.000 0.666 218 I N -0.181 120.379 120.570 -0.016 0.000 2.439 218 I HA -0.029 4.140 4.170 -0.001 0.000 0.251 218 I C 2.220 178.305 176.117 -0.053 0.000 1.139 218 I CA 1.069 62.349 61.300 -0.033 0.000 1.438 218 I CB -0.220 37.742 38.000 -0.063 0.000 1.085 218 I HN 0.558 nan 8.210 nan 0.000 0.427 219 M N -0.857 118.706 119.600 -0.062 0.000 3.000 219 M HA -0.230 4.249 4.480 -0.001 0.000 0.210 219 M C 0.805 177.061 176.300 -0.073 0.000 0.585 219 M CA 0.403 55.668 55.300 -0.059 0.000 0.798 219 M CB -2.070 30.505 32.600 -0.041 0.000 2.852 219 M HN 0.306 nan 8.290 nan 0.000 0.310 220 N N 0.614 119.252 118.700 -0.104 0.000 2.289 220 N HA -0.085 4.654 4.740 -0.001 0.000 0.184 220 N C 1.636 177.082 175.510 -0.105 0.000 1.016 220 N CA 1.960 54.940 53.050 -0.116 0.000 0.872 220 N CB -0.334 38.040 38.487 -0.188 0.000 0.973 220 N HN 0.869 nan 8.380 nan 0.000 0.433 221 C N -0.590 118.645 119.300 -0.107 0.000 2.442 221 C HA -0.020 4.439 4.460 -0.001 0.000 0.279 221 C C 2.623 177.570 174.990 -0.073 0.000 1.237 221 C CA 0.885 59.846 59.018 -0.095 0.000 1.722 221 C CB -1.336 26.351 27.740 -0.088 0.000 2.056 221 C HN 0.285 nan 8.230 nan 0.000 0.469 222 T N 1.197 115.713 114.554 -0.062 0.000 2.746 222 T HA 0.047 4.396 4.350 -0.001 0.000 0.267 222 T C 2.095 176.767 174.700 -0.046 0.000 1.039 222 T CA 1.994 64.063 62.100 -0.051 0.000 1.142 222 T CB -0.950 67.891 68.868 -0.045 0.000 0.866 222 T HN 0.786 nan 8.240 nan 0.000 0.444 223 G N 0.041 108.813 108.800 -0.047 0.000 2.448 223 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.219 223 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.219 223 G C 1.606 176.485 174.900 -0.036 0.000 1.127 223 G CA 1.408 46.485 45.100 -0.038 0.000 0.766 223 G HN 0.500 nan 8.290 nan 0.000 0.552 224 T N -0.970 113.557 114.554 -0.045 0.000 3.014 224 T HA 0.067 4.416 4.350 -0.001 0.000 0.250 224 T C 1.228 175.902 174.700 -0.044 0.000 1.060 224 T CA -0.056 62.020 62.100 -0.041 0.000 1.040 224 T CB -0.526 68.314 68.868 -0.046 0.000 0.971 224 T HN 0.245 nan 8.240 nan 0.000 0.497 225 C N 4.304 123.574 119.300 -0.050 0.000 2.519 225 C HA 0.153 4.613 4.460 -0.001 0.000 0.402 225 C C -0.764 174.200 174.990 -0.044 0.000 1.475 225 C CA -1.335 57.652 59.018 -0.051 0.000 1.504 225 C CB 0.399 28.108 27.740 -0.052 0.000 2.454 225 C HN 0.378 nan 8.230 nan 0.000 0.615 226 P HA -0.036 nan 4.420 nan 0.000 0.222 226 P C 1.191 178.468 177.300 -0.039 0.000 1.153 226 P CA 1.290 64.368 63.100 -0.037 0.000 0.798 226 P CB 0.008 31.685 31.700 -0.037 0.000 0.796 227 K N -1.302 119.070 120.400 -0.047 0.000 2.444 227 K HA 0.205 4.524 4.320 -0.001 0.000 0.193 227 K C 1.253 177.819 176.600 -0.056 0.000 1.024 227 K CA 0.739 56.993 56.287 -0.054 0.000 1.077 227 K CB -0.417 32.042 32.500 -0.068 0.000 0.833 227 K HN 0.201 nan 8.250 nan 0.000 0.517 228 G N 1.555 110.326 108.800 -0.048 0.000 2.159 228 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.256 228 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.256 228 G C 0.237 175.109 174.900 -0.046 0.000 0.977 228 G CA 0.216 45.290 45.100 -0.043 0.000 0.652 228 G HN 0.212 nan 8.290 nan 0.000 0.531 229 L N -0.467 120.724 121.223 -0.054 0.000 2.479 229 L HA 0.409 4.748 4.340 -0.001 0.000 0.248 229 L C 0.975 177.819 176.870 -0.044 0.000 1.205 229 L CA -0.371 54.438 54.840 -0.053 0.000 0.817 229 L CB 0.509 42.530 42.059 -0.063 0.000 1.162 229 L HN 0.217 nan 8.230 nan 0.000 0.486 230 N N -0.160 118.517 118.700 -0.038 0.000 2.776 230 N HA 0.260 4.999 4.740 -0.001 0.000 0.245 230 N C -2.136 173.348 175.510 -0.044 0.000 1.121 230 N CA -1.376 51.650 53.050 -0.039 0.000 0.852 230 N CB 1.235 39.701 38.487 -0.035 0.000 1.142 230 N HN 0.313 nan 8.380 nan 0.000 0.514 231 P HA -0.009 nan 4.420 nan 0.000 0.216 231 P C 1.481 178.742 177.300 -0.064 0.000 1.153 231 P CA 0.812 63.883 63.100 -0.047 0.000 0.844 231 P CB 0.179 31.851 31.700 -0.048 0.000 0.787 232 G N 0.757 109.521 108.800 -0.060 0.000 2.476 232 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.218 232 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.218 232 G C 1.677 176.526 174.900 -0.084 0.000 1.164 232 G CA 1.571 46.634 45.100 -0.063 0.000 0.768 232 G HN 0.263 nan 8.290 nan 0.000 0.560 233 K N 1.209 121.559 120.400 -0.084 0.000 2.063 233 K HA 0.098 4.417 4.320 -0.001 0.000 0.208 233 K C 2.569 179.056 176.600 -0.189 0.000 1.048 233 K CA 1.790 58.015 56.287 -0.102 0.000 0.928 233 K CB -0.651 31.807 32.500 -0.070 0.000 0.713 233 K HN 0.206 nan 8.250 nan 0.000 0.442 234 A N 0.520 123.209 122.820 -0.219 0.000 1.969 234 A HA -0.014 4.305 4.320 -0.001 0.000 0.218 234 A C 2.211 179.510 177.584 -0.476 0.000 1.169 234 A CA 1.460 53.227 52.037 -0.450 0.000 0.635 234 A CB -0.554 18.320 19.000 -0.211 0.000 0.810 234 A HN 0.365 nan 8.150 nan 0.000 0.445 235 I N -0.253 120.179 120.570 -0.231 0.000 2.202 235 I HA -0.250 3.920 4.170 -0.001 0.000 0.242 235 I C 2.948 178.969 176.117 -0.159 0.000 1.091 235 I CA 1.031 62.236 61.300 -0.159 0.000 1.368 235 I CB -0.334 37.621 38.000 -0.076 0.000 1.058 235 I HN 0.336 nan 8.210 nan 0.000 0.410 236 A N 0.191 122.926 122.820 -0.142 0.000 1.972 236 A HA -0.250 4.069 4.320 -0.001 0.000 0.219 236 A C 2.177 179.687 177.584 -0.123 0.000 1.169 236 A CA 1.904 53.882 52.037 -0.099 0.000 0.635 236 A CB -0.487 18.468 19.000 -0.074 0.000 0.810 236 A HN 0.369 nan 8.150 nan 0.000 0.446 237 E N -0.265 119.789 120.200 -0.243 0.000 2.208 237 E HA -0.003 4.346 4.350 -0.001 0.000 0.193 237 E C 1.684 178.170 176.600 -0.190 0.000 0.988 237 E CA 0.609 56.854 56.400 -0.258 0.000 0.828 237 E CB -0.246 29.174 29.700 -0.467 0.000 0.763 237 E HN 0.689 nan 8.360 nan 0.000 0.478 238 I N 0.469 120.894 120.570 -0.242 0.000 2.163 238 I HA -0.285 3.884 4.170 -0.001 0.000 0.240 238 I C 2.081 178.192 176.117 -0.010 0.000 1.081 238 I CA 1.140 62.406 61.300 -0.056 0.000 1.353 238 I CB -0.192 37.771 38.000 -0.062 0.000 1.054 238 I HN 0.021 nan 8.210 nan 0.000 0.407 239 K N 0.905 121.290 120.400 -0.024 0.000 2.113 239 K HA -0.222 4.097 4.320 -0.001 0.000 0.208 239 K C 2.086 178.746 176.600 0.100 0.000 1.047 239 K CA 1.448 57.771 56.287 0.060 0.000 0.928 239 K CB -0.162 32.385 32.500 0.078 0.000 0.716 239 K HN 0.324 nan 8.250 nan 0.000 0.446 240 K N 0.374 120.811 120.400 0.061 0.000 2.057 240 K HA -0.057 4.262 4.320 -0.001 0.000 0.206 240 K C 2.183 178.849 176.600 0.109 0.000 1.050 240 K CA 1.330 57.662 56.287 0.076 0.000 0.935 240 K CB -0.090 32.440 32.500 0.049 0.000 0.715 240 K HN 0.164 nan 8.250 nan 0.000 0.439 241 M N 0.218 119.882 119.600 0.108 0.000 2.117 241 M HA -0.118 4.361 4.480 -0.001 0.000 0.262 241 M C 2.223 178.634 176.300 0.185 0.000 1.065 241 M CA 1.285 56.661 55.300 0.127 0.000 1.114 241 M CB -0.210 32.446 32.600 0.094 0.000 1.361 241 M HN 0.115 nan 8.290 nan 0.000 0.408 242 M N -0.177 119.519 119.600 0.159 0.000 2.202 242 M HA -0.135 4.344 4.480 -0.001 0.000 0.262 242 M C 2.326 178.867 176.300 0.402 0.000 1.063 242 M CA 1.626 57.084 55.300 0.264 0.000 1.097 242 M CB -1.161 31.575 32.600 0.227 0.000 1.382 242 M HN 0.350 nan 8.290 nan 0.000 0.413 243 A N -0.102 122.874 122.820 0.261 0.000 1.935 243 A HA -0.009 4.310 4.320 -0.001 0.000 0.214 243 A C 1.515 179.185 177.584 0.144 0.000 1.178 243 A CA 1.434 53.575 52.037 0.174 0.000 0.640 243 A CB -0.570 18.499 19.000 0.116 0.000 0.825 243 A HN 0.511 nan 8.150 nan 0.000 0.447 244 T N -1.652 113.009 114.554 0.178 0.000 3.315 244 T HA 0.525 4.874 4.350 -0.001 0.000 0.275 244 T C -0.562 174.260 174.700 0.203 0.000 1.598 244 T CA -0.569 61.610 62.100 0.131 0.000 1.368 244 T CB -1.066 67.860 68.868 0.097 0.000 1.079 244 T HN 0.513 nan 8.240 nan 0.000 0.703 245 Y N -0.689 119.633 120.300 0.036 0.000 2.421 245 Y HA 0.707 5.256 4.550 -0.001 0.000 0.339 245 Y C -0.472 175.440 175.900 0.021 0.000 0.996 245 Y CA -1.567 56.550 58.100 0.030 0.000 1.046 245 Y CB 1.479 39.960 38.460 0.036 0.000 1.226 245 Y HN -0.144 nan 8.280 nan 0.000 0.445 246 K N 2.965 123.346 120.400 -0.032 0.000 2.149 246 K HA 0.160 4.479 4.320 -0.001 0.000 0.245 246 K C -0.181 176.354 176.600 -0.108 0.000 1.024 246 K CA 0.079 56.306 56.287 -0.101 0.000 0.899 246 K CB 0.787 33.273 32.500 -0.023 0.000 1.038 246 K HN 1.071 nan 8.250 nan 0.000 0.496 247 E N 0.000 120.138 120.200 -0.103 0.000 2.725 247 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 247 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 247 E CB 0.000 29.701 29.700 0.002 0.000 0.812 247 E HN 0.000 nan 8.360 nan 0.000 0.440