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 1jv7_1_A DATA FIRST_RESID 9 DATA SEQUENCE EWIWLALGTA LMGLGTLYFL VKGMGVSDPD AKKFYAITTL VPAIAFTMYL DATA SEQUENCE SMLLGXXXXX XXXXXXXXXI YWARYASWLF TTPLLLLDLA LLVDADQGTI DATA SEQUENCE LALVGADGIM IGTGLVGALT KVYSYRFVWW AISTAAMLYI LYVLFFGFTS DATA SEQUENCE KAESMRPEVA STFKVLRNVT VVLWSAYPVV WLIGSEGAGI VPLNIETLLF DATA SEQUENCE MVLDVSAKVG FGLILLRSRA IFGE 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 E HA 0.000 nan 4.350 nan 0.000 0.291 9 E C 0.000 176.551 176.600 -0.082 0.000 1.382 9 E CA 0.000 56.286 56.400 -0.190 0.000 0.976 9 E CB 0.000 29.747 29.700 0.079 0.000 0.812 10 W N 2.762 123.954 121.300 -0.180 0.000 2.350 10 W HA -0.111 4.549 4.660 0.001 0.000 0.289 10 W C 1.345 177.802 176.519 -0.103 0.000 1.215 10 W CA 1.402 58.687 57.345 -0.100 0.000 1.236 10 W CB -0.226 29.178 29.460 -0.094 0.000 1.130 10 W HN 0.163 nan 8.180 nan 0.000 0.541 11 I N -0.410 120.092 120.570 -0.113 0.000 2.226 11 I HA -0.308 3.863 4.170 0.001 0.000 0.245 11 I C 2.384 178.503 176.117 0.004 0.000 1.100 11 I CA 1.897 63.091 61.300 -0.177 0.000 1.374 11 I CB -1.017 36.711 38.000 -0.453 0.000 1.057 11 I HN -0.052 nan 8.210 nan 0.000 0.413 12 W N 0.845 122.168 121.300 0.039 0.000 2.358 12 W HA -0.133 4.527 4.660 0.001 0.000 0.303 12 W C 2.427 178.982 176.519 0.060 0.000 1.208 12 W CA -0.004 57.377 57.345 0.060 0.000 1.274 12 W CB -0.338 29.183 29.460 0.102 0.000 1.138 12 W HN 0.061 nan 8.180 nan 0.000 0.515 13 L N 0.101 121.453 121.223 0.215 0.000 2.093 13 L HA -0.152 4.189 4.340 0.001 0.000 0.208 13 L C 2.701 179.536 176.870 -0.058 0.000 1.085 13 L CA 1.169 56.072 54.840 0.107 0.000 0.755 13 L CB -1.137 40.853 42.059 -0.116 0.000 0.904 13 L HN -0.004 nan 8.230 nan 0.000 0.435 14 A N -0.113 122.535 122.820 -0.286 0.000 1.872 14 A HA -0.175 4.145 4.320 0.001 0.000 0.214 14 A C 2.178 179.724 177.584 -0.062 0.000 1.187 14 A CA 1.226 53.085 52.037 -0.296 0.000 0.614 14 A CB -0.637 18.114 19.000 -0.416 0.000 0.826 14 A HN 0.254 nan 8.150 nan 0.000 0.442 15 L N 0.102 121.345 121.223 0.034 0.000 2.046 15 L HA -0.065 4.275 4.340 0.001 0.000 0.208 15 L C 2.547 179.439 176.870 0.036 0.000 1.077 15 L CA 2.070 56.961 54.840 0.086 0.000 0.747 15 L CB -0.934 41.245 42.059 0.199 0.000 0.896 15 L HN 0.372 nan 8.230 nan 0.000 0.432 16 G N -2.460 106.357 108.800 0.028 0.000 2.418 16 G HA2 -0.241 3.719 3.960 0.001 0.000 0.217 16 G HA3 -0.241 3.719 3.960 0.001 0.000 0.217 16 G C 1.500 176.274 174.900 -0.211 0.000 1.158 16 G CA 1.152 46.151 45.100 -0.168 0.000 0.771 16 G HN 0.386 nan 8.290 nan 0.000 0.545 17 T N 1.628 116.141 114.554 -0.068 0.000 2.720 17 T HA -0.024 4.327 4.350 0.001 0.000 0.268 17 T C 2.807 177.597 174.700 0.150 0.000 1.037 17 T CA 1.619 63.718 62.100 -0.001 0.000 1.144 17 T CB -0.358 68.465 68.868 -0.075 0.000 0.864 17 T HN 0.371 nan 8.240 nan 0.000 0.444 18 A N 1.108 123.977 122.820 0.082 0.000 1.898 18 A HA 0.049 4.370 4.320 0.001 0.000 0.216 18 A C 2.304 179.915 177.584 0.045 0.000 1.181 18 A CA 1.112 53.203 52.037 0.091 0.000 0.620 18 A CB -0.778 18.254 19.000 0.054 0.000 0.819 18 A HN 0.476 nan 8.150 nan 0.000 0.442 19 L N -1.057 120.170 121.223 0.006 0.000 2.093 19 L HA -0.188 4.153 4.340 0.001 0.000 0.208 19 L C 2.790 179.636 176.870 -0.040 0.000 1.085 19 L CA 0.981 55.805 54.840 -0.027 0.000 0.755 19 L CB -0.518 41.520 42.059 -0.036 0.000 0.904 19 L HN 0.336 nan 8.230 nan 0.000 0.435 20 M N -0.348 119.244 119.600 -0.013 0.000 2.132 20 M HA -0.067 4.414 4.480 0.001 0.000 0.263 20 M C 2.408 178.705 176.300 -0.004 0.000 1.065 20 M CA 1.740 57.050 55.300 0.018 0.000 1.122 20 M CB -1.658 30.992 32.600 0.083 0.000 1.365 20 M HN 0.292 nan 8.290 nan 0.000 0.411 21 G N 0.416 109.244 108.800 0.047 0.000 2.421 21 G HA2 -0.162 3.798 3.960 0.001 0.000 0.216 21 G HA3 -0.162 3.798 3.960 0.001 0.000 0.216 21 G C 1.671 176.424 174.900 -0.246 0.000 1.171 21 G CA 0.502 45.420 45.100 -0.303 0.000 0.775 21 G HN 0.398 nan 8.290 nan 0.000 0.543 22 L N 0.791 121.931 121.223 -0.139 0.000 2.093 22 L HA 0.040 4.380 4.340 0.001 0.000 0.208 22 L C 3.153 179.912 176.870 -0.185 0.000 1.085 22 L CA 0.902 55.665 54.840 -0.128 0.000 0.755 22 L CB -0.613 41.394 42.059 -0.087 0.000 0.904 22 L HN 0.331 nan 8.230 nan 0.000 0.435 23 G N -0.651 107.991 108.800 -0.263 0.000 2.404 23 G HA2 -0.224 3.737 3.960 0.001 0.000 0.215 23 G HA3 -0.224 3.737 3.960 0.001 0.000 0.215 23 G C 1.575 176.017 174.900 -0.763 0.000 1.174 23 G CA 1.196 45.957 45.100 -0.566 0.000 0.780 23 G HN 0.252 nan 8.290 nan 0.000 0.537 24 T N 1.230 115.551 114.554 -0.389 0.000 2.665 24 T HA -0.104 4.247 4.350 0.001 0.000 0.268 24 T C 2.297 176.914 174.700 -0.138 0.000 1.035 24 T CA 1.025 63.007 62.100 -0.197 0.000 1.151 24 T CB -0.280 68.497 68.868 -0.152 0.000 0.862 24 T HN 0.114 nan 8.240 nan 0.000 0.438 25 L N -0.414 120.716 121.223 -0.156 0.000 2.012 25 L HA -0.164 4.176 4.340 0.001 0.000 0.210 25 L C 2.437 179.319 176.870 0.021 0.000 1.073 25 L CA 1.809 56.605 54.840 -0.073 0.000 0.748 25 L CB -0.408 41.603 42.059 -0.079 0.000 0.891 25 L HN 0.312 nan 8.230 nan 0.000 0.431 26 Y N 0.207 120.426 120.300 -0.134 0.000 2.114 26 Y HA -0.299 4.252 4.550 0.001 0.000 0.284 26 Y C 2.239 178.248 175.900 0.180 0.000 1.143 26 Y CA 1.461 59.550 58.100 -0.019 0.000 1.135 26 Y CB -0.880 37.541 38.460 -0.066 0.000 0.980 26 Y HN 0.093 nan 8.280 nan 0.000 0.499 27 F N -0.695 119.222 119.950 -0.056 0.000 2.126 27 F HA -0.292 4.236 4.527 0.001 0.000 0.299 27 F C 2.552 178.333 175.800 -0.033 0.000 1.096 27 F CA 0.613 58.572 58.000 -0.068 0.000 1.255 27 F CB -0.441 38.602 39.000 0.071 0.000 0.997 27 F HN 0.196 nan 8.300 nan 0.000 0.479 28 L N 0.567 121.886 121.223 0.159 0.000 1.994 28 L HA -0.161 4.179 4.340 0.001 0.000 0.208 28 L C 2.257 179.112 176.870 -0.025 0.000 1.071 28 L CA 1.689 56.564 54.840 0.057 0.000 0.745 28 L CB -0.834 41.243 42.059 0.030 0.000 0.892 28 L HN -0.011 nan 8.230 nan 0.000 0.431 29 V N 0.373 120.275 119.914 -0.020 0.000 2.427 29 V HA -0.250 3.871 4.120 0.001 0.000 0.248 29 V C 2.666 178.702 176.094 -0.097 0.000 1.051 29 V CA 1.830 64.108 62.300 -0.037 0.000 1.048 29 V CB -0.657 31.178 31.823 0.020 0.000 0.666 29 V HN 0.472 nan 8.190 nan 0.000 0.456 30 K N 0.585 120.890 120.400 -0.157 0.000 2.097 30 K HA -0.128 4.193 4.320 0.001 0.000 0.206 30 K C 2.031 178.394 176.600 -0.396 0.000 1.049 30 K CA 1.538 57.697 56.287 -0.214 0.000 0.933 30 K CB -0.473 31.842 32.500 -0.308 0.000 0.717 30 K HN 0.504 nan 8.250 nan 0.000 0.442 31 G N 0.821 109.212 108.800 -0.681 0.000 2.598 31 G HA2 -0.029 3.931 3.960 0.001 0.000 0.215 31 G HA3 -0.029 3.931 3.960 0.001 0.000 0.215 31 G C 0.485 175.048 174.900 -0.561 0.000 1.131 31 G CA -0.103 44.232 45.100 -1.275 0.000 0.785 31 G HN 0.173 nan 8.290 nan 0.000 0.539 32 M N 0.228 119.648 119.600 -0.300 0.000 2.228 32 M HA 0.403 4.884 4.480 0.001 0.000 0.351 32 M C 1.554 177.780 176.300 -0.123 0.000 1.233 32 M CA 0.985 56.187 55.300 -0.163 0.000 1.129 32 M CB 1.129 33.669 32.600 -0.099 0.000 1.604 32 M HN 0.242 nan 8.290 nan 0.000 0.457 33 G N 1.552 110.304 108.800 -0.080 0.000 2.336 33 G HA2 -0.230 3.731 3.960 0.001 0.000 0.233 33 G HA3 -0.230 3.731 3.960 0.001 0.000 0.233 33 G C 0.100 174.985 174.900 -0.026 0.000 1.053 33 G CA -0.181 44.894 45.100 -0.042 0.000 0.625 33 G HN 0.579 nan 8.290 nan 0.000 0.511 34 V N 3.053 122.930 119.914 -0.061 0.000 2.452 34 V HA 0.308 4.428 4.120 0.001 0.000 0.286 34 V C 1.728 177.840 176.094 0.030 0.000 0.995 34 V CA 1.467 63.771 62.300 0.007 0.000 1.116 34 V CB 1.043 32.819 31.823 -0.078 0.000 0.954 34 V HN 0.968 nan 8.190 nan 0.000 0.473 35 S N 1.929 117.675 115.700 0.077 0.000 2.517 35 S HA 0.037 4.508 4.470 0.001 0.000 0.214 35 S C 0.536 175.192 174.600 0.092 0.000 0.991 35 S CA -0.229 58.009 58.200 0.064 0.000 0.906 35 S CB -0.195 63.035 63.200 0.050 0.000 0.789 35 S HN 0.785 nan 8.310 nan 0.000 0.513 36 D N 3.542 124.037 120.400 0.160 0.000 2.472 36 D HA 0.191 4.831 4.640 0.001 0.000 0.248 36 D C -1.515 174.847 176.300 0.102 0.000 1.174 36 D CA -1.453 52.653 54.000 0.176 0.000 0.883 36 D CB 1.009 42.016 40.800 0.345 0.000 1.149 36 D HN 0.016 nan 8.370 nan 0.000 0.488 37 P HA -0.165 nan 4.420 nan 0.000 0.214 37 P C 0.964 178.284 177.300 0.034 0.000 1.163 37 P CA 0.815 63.941 63.100 0.044 0.000 0.889 37 P CB 0.174 31.895 31.700 0.034 0.000 0.790 38 D N -0.932 119.498 120.400 0.051 0.000 2.092 38 D HA -0.175 4.465 4.640 0.001 0.000 0.193 38 D C 1.893 178.248 176.300 0.091 0.000 0.994 38 D CA 1.713 55.747 54.000 0.057 0.000 0.828 38 D CB -0.216 40.648 40.800 0.107 0.000 0.963 38 D HN -0.011 nan 8.370 nan 0.000 0.450 39 A N 1.313 124.154 122.820 0.035 0.000 1.902 39 A HA -0.172 4.148 4.320 0.001 0.000 0.217 39 A C 2.113 179.778 177.584 0.134 0.000 1.181 39 A CA 1.224 53.230 52.037 -0.052 0.000 0.623 39 A CB -0.311 18.417 19.000 -0.454 0.000 0.818 39 A HN 0.074 nan 8.150 nan 0.000 0.443 40 K N 0.213 120.686 120.400 0.122 0.000 2.152 40 K HA -0.152 4.169 4.320 0.001 0.000 0.206 40 K C 1.859 178.517 176.600 0.097 0.000 1.048 40 K CA 1.633 58.004 56.287 0.141 0.000 0.933 40 K CB -0.282 32.254 32.500 0.060 0.000 0.721 40 K HN 0.581 nan 8.250 nan 0.000 0.447 41 K N -0.506 119.888 120.400 -0.010 0.000 2.097 41 K HA -0.071 4.250 4.320 0.001 0.000 0.205 41 K C 2.193 178.689 176.600 -0.173 0.000 1.050 41 K CA 1.209 57.416 56.287 -0.132 0.000 0.938 41 K CB -0.202 32.133 32.500 -0.274 0.000 0.718 41 K HN 0.046 nan 8.250 nan 0.000 0.442 42 F N -0.272 119.622 119.950 -0.094 0.000 2.186 42 F HA -0.164 4.364 4.527 0.002 0.000 0.299 42 F C 2.067 177.748 175.800 -0.198 0.000 1.090 42 F CA 1.039 58.934 58.000 -0.175 0.000 1.307 42 F CB -0.351 38.466 39.000 -0.305 0.000 1.019 42 F HN -0.019 nan 8.300 nan 0.000 0.489 43 Y N -0.037 120.294 120.300 0.052 0.000 2.181 43 Y HA -0.209 4.342 4.550 0.001 0.000 0.288 43 Y C 2.491 178.399 175.900 0.014 0.000 1.146 43 Y CA 1.011 59.105 58.100 -0.009 0.000 1.164 43 Y CB -1.100 37.340 38.460 -0.033 0.000 0.982 43 Y HN 0.014 nan 8.280 nan 0.000 0.515 44 A N 0.184 123.101 122.820 0.161 0.000 1.883 44 A HA -0.193 4.127 4.320 0.001 0.000 0.217 44 A C 2.276 179.911 177.584 0.085 0.000 1.186 44 A CA 2.015 54.112 52.037 0.099 0.000 0.624 44 A CB -1.078 17.951 19.000 0.049 0.000 0.822 44 A HN 0.464 nan 8.150 nan 0.000 0.444 45 I N -0.612 119.991 120.570 0.055 0.000 2.202 45 I HA -0.202 3.969 4.170 0.001 0.000 0.242 45 I C 2.479 178.657 176.117 0.102 0.000 1.091 45 I CA 1.794 63.131 61.300 0.062 0.000 1.368 45 I CB -0.678 37.341 38.000 0.031 0.000 1.058 45 I HN 0.255 nan 8.210 nan 0.000 0.410 46 T N -0.315 114.296 114.554 0.094 0.000 2.915 46 T HA -0.117 4.234 4.350 0.001 0.000 0.269 46 T C 1.801 176.627 174.700 0.210 0.000 1.071 46 T CA 1.647 63.802 62.100 0.090 0.000 1.132 46 T CB -0.240 68.566 68.868 -0.104 0.000 0.878 46 T HN 0.357 nan 8.240 nan 0.000 0.479 47 T N 1.776 116.470 114.554 0.232 0.000 2.978 47 T HA 0.245 4.595 4.350 0.001 0.000 0.262 47 T C 1.889 176.721 174.700 0.219 0.000 1.063 47 T CA 0.159 62.451 62.100 0.319 0.000 1.140 47 T CB -0.163 68.857 68.868 0.253 0.000 0.886 47 T HN 0.199 nan 8.240 nan 0.000 0.470 48 L N 1.133 122.455 121.223 0.164 0.000 2.017 48 L HA -0.107 4.234 4.340 0.001 0.000 0.208 48 L C 2.502 179.457 176.870 0.142 0.000 1.073 48 L CA 1.253 56.171 54.840 0.130 0.000 0.745 48 L CB -0.457 41.667 42.059 0.109 0.000 0.894 48 L HN 0.136 nan 8.230 nan 0.000 0.432 49 V N 1.104 121.114 119.914 0.160 0.000 2.220 49 V HA -0.236 3.885 4.120 0.001 0.000 0.250 49 V C -0.332 175.866 176.094 0.173 0.000 1.056 49 V CA 2.604 64.999 62.300 0.158 0.000 1.016 49 V CB -1.948 29.966 31.823 0.151 0.000 0.639 49 V HN 0.419 nan 8.190 nan 0.000 0.446 50 P HA -0.070 nan 4.420 nan 0.000 0.226 50 P C 1.392 178.787 177.300 0.158 0.000 1.153 50 P CA 1.817 65.021 63.100 0.173 0.000 0.777 50 P CB 0.035 31.830 31.700 0.158 0.000 0.794 51 A N 0.294 123.199 122.820 0.141 0.000 1.897 51 A HA -0.086 4.235 4.320 0.001 0.000 0.215 51 A C 2.320 180.007 177.584 0.173 0.000 1.181 51 A CA 1.002 53.116 52.037 0.128 0.000 0.620 51 A CB -1.381 17.670 19.000 0.086 0.000 0.821 51 A HN 0.097 nan 8.150 nan 0.000 0.443 52 I N -0.300 120.345 120.570 0.125 0.000 2.252 52 I HA -0.246 3.924 4.170 0.001 0.000 0.245 52 I C 2.961 179.143 176.117 0.109 0.000 1.102 52 I CA 1.002 62.344 61.300 0.069 0.000 1.385 52 I CB -0.299 37.720 38.000 0.032 0.000 1.064 52 I HN 0.357 nan 8.210 nan 0.000 0.414 53 A N 0.701 123.625 122.820 0.172 0.000 1.902 53 A HA -0.263 4.058 4.320 0.001 0.000 0.217 53 A C 2.246 179.992 177.584 0.270 0.000 1.181 53 A CA 1.411 53.590 52.037 0.237 0.000 0.623 53 A CB -1.001 18.134 19.000 0.225 0.000 0.818 53 A HN 0.491 nan 8.150 nan 0.000 0.443 54 F N 1.433 121.433 119.950 0.083 0.000 2.126 54 F HA -0.174 4.353 4.527 0.001 0.000 0.299 54 F C 2.332 178.177 175.800 0.075 0.000 1.096 54 F CA 2.294 60.330 58.000 0.059 0.000 1.255 54 F CB -0.591 38.417 39.000 0.014 0.000 0.997 54 F HN 0.195 nan 8.300 nan 0.000 0.479 55 T N 1.198 115.788 114.554 0.060 0.000 2.788 55 T HA -0.179 4.171 4.350 0.001 0.000 0.268 55 T C 1.962 176.574 174.700 -0.147 0.000 1.044 55 T CA 1.648 63.700 62.100 -0.080 0.000 1.139 55 T CB -0.158 68.729 68.868 0.032 0.000 0.867 55 T HN 0.186 nan 8.240 nan 0.000 0.454 56 M N -0.187 119.376 119.600 -0.061 0.000 2.156 56 M HA 0.063 4.544 4.480 0.001 0.000 0.264 56 M C 2.012 178.224 176.300 -0.146 0.000 1.067 56 M CA 1.382 56.626 55.300 -0.093 0.000 1.131 56 M CB -1.171 31.392 32.600 -0.061 0.000 1.368 56 M HN 0.278 nan 8.290 nan 0.000 0.416 57 Y N 0.410 120.596 120.300 -0.189 0.000 2.200 57 Y HA -0.132 4.418 4.550 0.001 0.000 0.290 57 Y C 2.458 178.178 175.900 -0.300 0.000 1.137 57 Y CA 1.253 59.234 58.100 -0.198 0.000 1.163 57 Y CB -0.599 37.777 38.460 -0.139 0.000 0.988 57 Y HN 0.118 nan 8.280 nan 0.000 0.518 58 L N -1.127 119.909 121.223 -0.310 0.000 2.079 58 L HA -0.277 4.063 4.340 0.001 0.000 0.210 58 L C 2.307 179.031 176.870 -0.245 0.000 1.081 58 L CA 1.535 56.142 54.840 -0.388 0.000 0.752 58 L CB -0.390 41.271 42.059 -0.663 0.000 0.896 58 L HN 0.159 nan 8.230 nan 0.000 0.433 59 S N -0.394 115.177 115.700 -0.215 0.000 2.382 59 S HA -0.184 4.287 4.470 0.001 0.000 0.228 59 S C 1.854 176.355 174.600 -0.164 0.000 1.027 59 S CA 1.525 59.630 58.200 -0.158 0.000 0.991 59 S CB -0.143 62.974 63.200 -0.139 0.000 0.823 59 S HN 0.398 nan 8.310 nan 0.000 0.469 60 M N 0.618 120.087 119.600 -0.217 0.000 2.175 60 M HA -0.025 4.455 4.480 0.001 0.000 0.264 60 M C 1.931 178.110 176.300 -0.201 0.000 1.063 60 M CA 1.168 56.317 55.300 -0.253 0.000 1.119 60 M CB -0.555 31.829 32.600 -0.360 0.000 1.377 60 M HN 0.262 nan 8.290 nan 0.000 0.415 61 L N -0.116 120.974 121.223 -0.222 0.000 2.083 61 L HA -0.220 4.121 4.340 0.001 0.000 0.209 61 L C 2.035 178.895 176.870 -0.016 0.000 1.083 61 L CA 0.829 55.514 54.840 -0.258 0.000 0.752 61 L CB -0.382 41.433 42.059 -0.407 0.000 0.899 61 L HN 0.295 nan 8.230 nan 0.000 0.433 62 L N -0.913 120.289 121.223 -0.035 0.000 2.418 62 L HA 0.133 4.474 4.340 0.001 0.000 0.218 62 L C 1.477 178.350 176.870 0.006 0.000 1.125 62 L CA 0.464 55.315 54.840 0.019 0.000 0.835 62 L CB -1.095 40.956 42.059 -0.013 0.000 0.953 62 L HN 0.046 nan 8.230 nan 0.000 0.454 79 Y N 0.279 120.413 120.300 -0.277 0.000 2.457 79 Y HA 0.283 4.833 4.550 0.001 0.000 0.263 79 Y C 1.503 177.175 175.900 -0.379 0.000 1.164 79 Y CA 0.172 58.060 58.100 -0.353 0.000 1.274 79 Y CB -0.088 38.131 38.460 -0.402 0.000 1.097 79 Y HN 0.267 nan 8.280 nan 0.000 0.523 80 W N -0.321 120.958 121.300 -0.034 0.000 2.611 80 W HA -0.050 4.611 4.660 0.001 0.000 0.251 80 W C 2.226 178.703 176.519 -0.070 0.000 1.265 80 W CA 0.681 57.997 57.345 -0.048 0.000 1.295 80 W CB 0.004 29.434 29.460 -0.051 0.000 1.129 80 W HN 0.046 nan 8.180 nan 0.000 0.630 81 A N 0.533 123.379 122.820 0.042 0.000 1.872 81 A HA -0.178 4.143 4.320 0.001 0.000 0.214 81 A C 1.983 179.481 177.584 -0.143 0.000 1.187 81 A CA 1.479 53.484 52.037 -0.054 0.000 0.614 81 A CB -0.719 18.195 19.000 -0.143 0.000 0.826 81 A HN 0.293 nan 8.150 nan 0.000 0.442 82 R N -2.213 118.122 120.500 -0.274 0.000 2.120 82 R HA -0.166 4.175 4.340 0.001 0.000 0.234 82 R C 1.943 177.781 176.300 -0.770 0.000 1.123 82 R CA 1.639 57.473 56.100 -0.444 0.000 0.975 82 R CB -0.398 29.621 30.300 -0.469 0.000 0.866 82 R HN 0.598 nan 8.270 nan 0.000 0.446 83 Y N 0.402 120.268 120.300 -0.722 0.000 2.242 83 Y HA -0.101 4.449 4.550 0.001 0.000 0.291 83 Y C 2.134 177.903 175.900 -0.218 0.000 1.137 83 Y CA 1.497 59.189 58.100 -0.680 0.000 1.181 83 Y CB -0.180 38.235 38.460 -0.075 0.000 0.989 83 Y HN 0.189 nan 8.280 nan 0.000 0.527 84 A N -0.762 122.083 122.820 0.042 0.000 1.969 84 A HA -0.168 4.153 4.320 0.001 0.000 0.218 84 A C 2.408 180.109 177.584 0.195 0.000 1.169 84 A CA 1.811 53.943 52.037 0.158 0.000 0.635 84 A CB -1.153 17.948 19.000 0.168 0.000 0.810 84 A HN 0.542 nan 8.150 nan 0.000 0.445 85 S N -1.558 114.164 115.700 0.035 0.000 2.402 85 S HA -0.166 4.305 4.470 0.001 0.000 0.229 85 S C 1.717 176.455 174.600 0.229 0.000 1.021 85 S CA 1.053 59.327 58.200 0.123 0.000 0.974 85 S CB -0.628 62.630 63.200 0.095 0.000 0.800 85 S HN 0.641 nan 8.310 nan 0.000 0.484 86 W N 1.458 122.684 121.300 -0.122 0.000 2.358 86 W HA 0.155 4.815 4.660 0.001 0.000 0.303 86 W C 2.192 178.555 176.519 -0.260 0.000 1.208 86 W CA -0.152 57.010 57.345 -0.305 0.000 1.274 86 W CB -1.516 27.604 29.460 -0.566 0.000 1.138 86 W HN 0.384 nan 8.180 nan 0.000 0.515 87 L N -0.475 120.766 121.223 0.029 0.000 2.043 87 L HA -0.218 4.122 4.340 0.001 0.000 0.212 87 L C 2.198 179.010 176.870 -0.097 0.000 1.075 87 L CA 2.053 56.848 54.840 -0.076 0.000 0.752 87 L CB -1.047 40.953 42.059 -0.098 0.000 0.891 87 L HN -0.175 nan 8.230 nan 0.000 0.432 88 F N -0.920 119.024 119.950 -0.011 0.000 2.270 88 F HA -0.053 4.475 4.527 0.000 0.000 0.295 88 F C 2.597 178.404 175.800 0.011 0.000 1.087 88 F CA 1.358 59.363 58.000 0.008 0.000 1.365 88 F CB -1.230 37.785 39.000 0.024 0.000 1.056 88 F HN 0.236 nan 8.300 nan 0.000 0.506 89 T N -3.024 111.650 114.554 0.200 0.000 2.851 89 T HA -0.125 4.225 4.350 0.001 0.000 0.262 89 T C 2.097 176.812 174.700 0.025 0.000 1.043 89 T CA 1.449 63.613 62.100 0.106 0.000 1.140 89 T CB -1.167 67.760 68.868 0.098 0.000 0.872 89 T HN 0.314 nan 8.240 nan 0.000 0.446 90 T N 0.891 115.404 114.554 -0.068 0.000 2.720 90 T HA -0.025 4.326 4.350 0.001 0.000 0.268 90 T C -0.545 174.236 174.700 0.133 0.000 1.037 90 T CA 1.103 63.162 62.100 -0.068 0.000 1.144 90 T CB -1.815 66.821 68.868 -0.387 0.000 0.864 90 T HN 0.339 nan 8.240 nan 0.000 0.444 91 P HA 0.108 nan 4.420 nan 0.000 0.217 91 P C 1.682 179.028 177.300 0.076 0.000 1.150 91 P CA 0.697 63.839 63.100 0.070 0.000 0.832 91 P CB -0.231 31.480 31.700 0.018 0.000 0.787 92 L N -1.611 119.657 121.223 0.073 0.000 2.056 92 L HA -0.129 4.211 4.340 0.001 0.000 0.207 92 L C 2.415 179.324 176.870 0.066 0.000 1.078 92 L CA 1.183 56.065 54.840 0.071 0.000 0.749 92 L CB -0.938 41.171 42.059 0.084 0.000 0.901 92 L HN -0.050 nan 8.230 nan 0.000 0.433 93 L N -0.529 120.721 121.223 0.045 0.000 2.083 93 L HA -0.232 4.109 4.340 0.001 0.000 0.209 93 L C 2.494 179.377 176.870 0.022 0.000 1.083 93 L CA 1.179 55.988 54.840 -0.053 0.000 0.752 93 L CB -0.394 41.602 42.059 -0.105 0.000 0.899 93 L HN 0.277 nan 8.230 nan 0.000 0.433 94 L N -0.805 120.461 121.223 0.072 0.000 2.093 94 L HA -0.231 4.110 4.340 0.001 0.000 0.208 94 L C 2.528 179.472 176.870 0.124 0.000 1.085 94 L CA 0.982 55.856 54.840 0.056 0.000 0.755 94 L CB -0.370 41.720 42.059 0.052 0.000 0.904 94 L HN 0.308 nan 8.230 nan 0.000 0.435 95 L N -0.287 120.997 121.223 0.102 0.000 2.083 95 L HA -0.265 4.076 4.340 0.001 0.000 0.209 95 L C 2.250 179.179 176.870 0.098 0.000 1.083 95 L CA 1.441 56.330 54.840 0.083 0.000 0.752 95 L CB -0.332 41.753 42.059 0.044 0.000 0.899 95 L HN 0.334 nan 8.230 nan 0.000 0.433 96 D N -0.331 120.157 120.400 0.147 0.000 2.092 96 D HA -0.193 4.448 4.640 0.001 0.000 0.193 96 D C 2.152 178.664 176.300 0.353 0.000 0.994 96 D CA 1.036 55.191 54.000 0.260 0.000 0.828 96 D CB -0.013 41.004 40.800 0.361 0.000 0.963 96 D HN 0.084 nan 8.370 nan 0.000 0.450 97 L N 0.880 122.315 121.223 0.353 0.000 2.042 97 L HA -0.110 4.230 4.340 0.001 0.000 0.210 97 L C 2.444 179.512 176.870 0.329 0.000 1.076 97 L CA 1.566 56.659 54.840 0.422 0.000 0.749 97 L CB -1.384 40.950 42.059 0.458 0.000 0.893 97 L HN -0.024 nan 8.230 nan 0.000 0.432 98 A N -0.986 122.019 122.820 0.307 0.000 1.933 98 A HA -0.156 4.165 4.320 0.001 0.000 0.218 98 A C 2.309 179.851 177.584 -0.069 0.000 1.175 98 A CA 1.436 53.522 52.037 0.081 0.000 0.628 98 A CB -0.634 18.469 19.000 0.172 0.000 0.814 98 A HN 0.407 nan 8.150 nan 0.000 0.444 99 L N -0.902 120.328 121.223 0.013 0.000 2.093 99 L HA -0.127 4.214 4.340 0.001 0.000 0.208 99 L C 2.580 179.524 176.870 0.122 0.000 1.085 99 L CA 0.815 55.633 54.840 -0.038 0.000 0.755 99 L CB -0.571 41.324 42.059 -0.273 0.000 0.904 99 L HN 0.403 nan 8.230 nan 0.000 0.435 100 L N 0.248 121.628 121.223 0.261 0.000 2.012 100 L HA -0.190 4.151 4.340 0.001 0.000 0.210 100 L C 2.131 178.962 176.870 -0.065 0.000 1.073 100 L CA 1.578 56.528 54.840 0.184 0.000 0.748 100 L CB -0.072 42.072 42.059 0.141 0.000 0.891 100 L HN 0.284 nan 8.230 nan 0.000 0.431 101 V N -4.218 115.535 119.914 -0.268 0.000 3.514 101 V HA 0.109 4.229 4.120 0.001 0.000 0.301 101 V C 0.572 176.448 176.094 -0.364 0.000 1.346 101 V CA -0.081 61.954 62.300 -0.441 0.000 1.156 101 V CB -0.319 31.000 31.823 -0.840 0.000 1.029 101 V HN 0.511 nan 8.190 nan 0.000 0.428 102 D N 1.134 121.393 120.400 -0.235 0.000 2.697 102 D HA -0.186 4.454 4.640 0.001 0.000 0.238 102 D C 0.484 176.650 176.300 -0.224 0.000 1.152 102 D CA 0.946 54.839 54.000 -0.178 0.000 0.666 102 D CB -0.713 40.009 40.800 -0.129 0.000 1.037 102 D HN 0.990 nan 8.370 nan 0.000 0.423 103 A N 1.576 124.223 122.820 -0.289 0.000 2.351 103 A HA 0.323 4.643 4.320 0.001 0.000 0.257 103 A C 0.729 178.245 177.584 -0.113 0.000 1.087 103 A CA -0.022 51.856 52.037 -0.265 0.000 0.798 103 A CB 0.624 19.423 19.000 -0.334 0.000 1.033 103 A HN 0.458 nan 8.150 nan 0.000 0.488 104 D N 0.847 121.209 120.400 -0.064 0.000 2.358 104 D HA -0.028 4.612 4.640 0.001 0.000 0.244 104 D C 0.794 177.096 176.300 0.003 0.000 1.163 104 D CA -0.088 53.896 54.000 -0.026 0.000 0.945 104 D CB 0.655 41.448 40.800 -0.012 0.000 1.152 104 D HN 0.680 nan 8.370 nan 0.000 0.451 105 Q N 1.257 121.060 119.800 0.005 0.000 2.045 105 Q HA -0.159 4.182 4.340 0.001 0.000 0.206 105 Q C 2.047 178.069 176.000 0.037 0.000 0.991 105 Q CA 2.237 58.050 55.803 0.016 0.000 0.851 105 Q CB -0.790 27.954 28.738 0.009 0.000 0.911 105 Q HN 0.773 nan 8.270 nan 0.000 0.418 106 G N 0.169 108.992 108.800 0.038 0.000 2.553 106 G HA2 -0.399 3.561 3.960 0.001 0.000 0.218 106 G HA3 -0.399 3.561 3.960 0.001 0.000 0.218 106 G C 1.516 176.465 174.900 0.082 0.000 1.195 106 G CA 2.114 47.246 45.100 0.053 0.000 0.779 106 G HN 0.623 nan 8.290 nan 0.000 0.577 107 T N 0.199 114.812 114.554 0.099 0.000 2.699 107 T HA -0.107 4.244 4.350 0.001 0.000 0.268 107 T C 2.390 177.187 174.700 0.162 0.000 1.036 107 T CA 1.416 63.606 62.100 0.150 0.000 1.147 107 T CB -0.364 68.611 68.868 0.179 0.000 0.862 107 T HN 0.306 nan 8.240 nan 0.000 0.446 108 I N 1.012 121.662 120.570 0.134 0.000 2.226 108 I HA -0.105 4.066 4.170 0.001 0.000 0.245 108 I C 2.654 178.832 176.117 0.102 0.000 1.100 108 I CA 1.270 62.646 61.300 0.127 0.000 1.374 108 I CB -0.515 37.536 38.000 0.085 0.000 1.057 108 I HN 0.211 nan 8.210 nan 0.000 0.413 109 L N 0.638 121.910 121.223 0.082 0.000 2.017 109 L HA -0.212 4.128 4.340 0.001 0.000 0.208 109 L C 2.912 179.831 176.870 0.082 0.000 1.073 109 L CA 1.447 56.326 54.840 0.066 0.000 0.745 109 L CB -0.752 41.337 42.059 0.049 0.000 0.894 109 L HN 0.245 nan 8.230 nan 0.000 0.432 110 A N 0.100 122.987 122.820 0.111 0.000 1.883 110 A HA -0.192 4.129 4.320 0.001 0.000 0.217 110 A C 2.269 179.976 177.584 0.205 0.000 1.186 110 A CA 1.535 53.658 52.037 0.143 0.000 0.624 110 A CB -0.759 18.366 19.000 0.208 0.000 0.822 110 A HN 0.343 nan 8.150 nan 0.000 0.444 111 L N -0.032 121.315 121.223 0.206 0.000 1.989 111 L HA -0.206 4.134 4.340 0.001 0.000 0.211 111 L C 2.720 179.670 176.870 0.133 0.000 1.071 111 L CA 1.913 56.859 54.840 0.176 0.000 0.749 111 L CB -0.788 41.319 42.059 0.080 0.000 0.890 111 L HN 0.478 nan 8.230 nan 0.000 0.431 112 V N -2.804 117.168 119.914 0.096 0.000 2.626 112 V HA -0.066 4.055 4.120 0.001 0.000 0.252 112 V C 2.263 178.388 176.094 0.051 0.000 1.067 112 V CA 1.655 63.995 62.300 0.066 0.000 1.081 112 V CB -1.579 30.272 31.823 0.046 0.000 0.686 112 V HN 0.423 nan 8.190 nan 0.000 0.468 113 G N 0.152 108.986 108.800 0.057 0.000 2.394 113 G HA2 -0.056 3.904 3.960 0.001 0.000 0.214 113 G HA3 -0.056 3.904 3.960 0.001 0.000 0.214 113 G C 1.730 176.651 174.900 0.034 0.000 1.176 113 G CA 1.035 46.154 45.100 0.032 0.000 0.786 113 G HN 0.817 nan 8.290 nan 0.000 0.533 114 A N 0.818 123.676 122.820 0.064 0.000 1.933 114 A HA -0.061 4.259 4.320 0.001 0.000 0.218 114 A C 2.018 179.655 177.584 0.088 0.000 1.175 114 A CA 2.190 54.271 52.037 0.074 0.000 0.628 114 A CB -0.557 18.555 19.000 0.187 0.000 0.814 114 A HN 0.402 nan 8.150 nan 0.000 0.444 115 D N -0.840 119.618 120.400 0.096 0.000 2.144 115 D HA -0.039 4.602 4.640 0.001 0.000 0.199 115 D C 1.981 178.289 176.300 0.013 0.000 0.984 115 D CA 1.512 55.556 54.000 0.072 0.000 0.834 115 D CB -0.312 40.540 40.800 0.087 0.000 0.955 115 D HN 0.328 nan 8.370 nan 0.000 0.465 116 G N 0.218 109.022 108.800 0.007 0.000 2.422 116 G HA2 -0.209 3.752 3.960 0.001 0.000 0.218 116 G HA3 -0.209 3.752 3.960 0.001 0.000 0.218 116 G C 1.684 176.583 174.900 -0.001 0.000 1.146 116 G CA 0.595 45.684 45.100 -0.018 0.000 0.769 116 G HN 0.342 nan 8.290 nan 0.000 0.547 117 I N 0.166 120.748 120.570 0.021 0.000 2.353 117 I HA -0.104 4.067 4.170 0.001 0.000 0.248 117 I C 2.733 178.883 176.117 0.054 0.000 1.119 117 I CA 0.899 62.225 61.300 0.044 0.000 1.417 117 I CB -0.182 37.849 38.000 0.051 0.000 1.078 117 I HN 0.221 nan 8.210 nan 0.000 0.421 118 M N 0.874 120.495 119.600 0.034 0.000 2.065 118 M HA -0.242 4.239 4.480 0.001 0.000 0.259 118 M C 2.219 178.511 176.300 -0.014 0.000 1.069 118 M CA 2.078 57.385 55.300 0.010 0.000 1.110 118 M CB 0.033 32.626 32.600 -0.012 0.000 1.328 118 M HN 0.079 nan 8.290 nan 0.000 0.405 119 I N 0.099 120.645 120.570 -0.039 0.000 2.353 119 I HA -0.096 4.075 4.170 0.001 0.000 0.248 119 I C 2.622 178.812 176.117 0.122 0.000 1.119 119 I CA 1.444 62.727 61.300 -0.028 0.000 1.417 119 I CB -2.202 35.716 38.000 -0.136 0.000 1.078 119 I HN 0.437 nan 8.210 nan 0.000 0.421 120 G N 1.103 109.937 108.800 0.057 0.000 2.404 120 G HA2 -0.243 3.718 3.960 0.001 0.000 0.215 120 G HA3 -0.243 3.718 3.960 0.001 0.000 0.215 120 G C 1.690 176.600 174.900 0.017 0.000 1.174 120 G CA 1.488 46.610 45.100 0.038 0.000 0.780 120 G HN 0.460 nan 8.290 nan 0.000 0.537 121 T N -1.299 113.292 114.554 0.063 0.000 2.995 121 T HA 0.134 4.485 4.350 0.001 0.000 0.269 121 T C 2.385 177.209 174.700 0.207 0.000 1.091 121 T CA 1.400 63.563 62.100 0.105 0.000 1.128 121 T CB -0.252 68.817 68.868 0.335 0.000 0.891 121 T HN 0.221 nan 8.240 nan 0.000 0.492 122 G N 1.628 110.540 108.800 0.187 0.000 2.408 122 G HA2 -0.064 3.897 3.960 0.001 0.000 0.217 122 G HA3 -0.064 3.897 3.960 0.001 0.000 0.217 122 G C 1.460 176.533 174.900 0.288 0.000 1.150 122 G CA 0.629 45.822 45.100 0.154 0.000 0.776 122 G HN 0.432 nan 8.290 nan 0.000 0.542 123 L N 1.073 122.396 121.223 0.168 0.000 2.072 123 L HA 0.024 4.364 4.340 0.001 0.000 0.205 123 L C 2.887 179.701 176.870 -0.092 0.000 1.079 123 L CA 1.391 56.203 54.840 -0.047 0.000 0.752 123 L CB -0.815 41.185 42.059 -0.098 0.000 0.906 123 L HN 0.161 nan 8.230 nan 0.000 0.436 124 V N 0.727 120.513 119.914 -0.214 0.000 2.332 124 V HA -0.209 3.911 4.120 0.001 0.000 0.248 124 V C 2.808 178.637 176.094 -0.441 0.000 1.055 124 V CA 1.745 63.741 62.300 -0.507 0.000 1.038 124 V CB -1.474 29.698 31.823 -1.085 0.000 0.651 124 V HN 0.615 nan 8.190 nan 0.000 0.450 125 G N -0.491 108.220 108.800 -0.149 0.000 2.408 125 G HA2 -0.115 3.846 3.960 0.001 0.000 0.217 125 G HA3 -0.115 3.846 3.960 0.001 0.000 0.217 125 G C 1.546 176.529 174.900 0.139 0.000 1.150 125 G CA 0.744 45.876 45.100 0.053 0.000 0.776 125 G HN 0.631 nan 8.290 nan 0.000 0.542 126 A N -0.210 122.967 122.820 0.594 0.000 2.239 126 A HA 0.414 4.735 4.320 0.001 0.000 0.209 126 A C 2.002 179.755 177.584 0.281 0.000 1.171 126 A CA 0.415 52.853 52.037 0.669 0.000 0.768 126 A CB -0.162 19.446 19.000 1.014 0.000 0.790 126 A HN 0.374 nan 8.150 nan 0.000 0.478 127 L N -1.706 119.564 121.223 0.079 0.000 2.609 127 L HA 0.114 4.455 4.340 0.001 0.000 0.230 127 L C 1.129 177.978 176.870 -0.036 0.000 1.087 127 L CA 0.314 55.134 54.840 -0.033 0.000 0.874 127 L CB 0.356 42.324 42.059 -0.151 0.000 1.114 127 L HN 0.315 nan 8.230 nan 0.000 0.488 128 T N 0.288 114.829 114.554 -0.021 0.000 2.837 128 T HA 0.160 4.510 4.350 0.001 0.000 0.285 128 T C 1.075 175.777 174.700 0.003 0.000 0.984 128 T CA -0.639 61.458 62.100 -0.006 0.000 1.049 128 T CB 1.118 70.038 68.868 0.086 0.000 0.947 128 T HN 0.111 nan 8.240 nan 0.000 0.472 129 K N 3.582 123.984 120.400 0.004 0.000 2.262 129 K HA 0.086 4.407 4.320 0.001 0.000 0.200 129 K C 1.100 177.743 176.600 0.071 0.000 1.049 129 K CA 0.347 56.652 56.287 0.029 0.000 0.979 129 K CB -0.843 31.671 32.500 0.024 0.000 0.773 129 K HN 0.430 nan 8.250 nan 0.000 0.474 130 V N 2.198 122.172 119.914 0.100 0.000 2.470 130 V HA 0.010 4.131 4.120 0.001 0.000 0.276 130 V C 1.098 177.340 176.094 0.246 0.000 1.040 130 V CA -0.521 61.906 62.300 0.211 0.000 1.008 130 V CB 0.107 32.126 31.823 0.327 0.000 0.990 130 V HN 0.290 nan 8.190 nan 0.000 0.477 131 Y N 4.789 125.147 120.300 0.097 0.000 2.096 131 Y HA -0.310 4.240 4.550 0.001 0.000 0.278 131 Y C 2.668 178.624 175.900 0.093 0.000 1.192 131 Y CA 3.155 61.298 58.100 0.072 0.000 1.143 131 Y CB -0.091 38.398 38.460 0.048 0.000 0.963 131 Y HN 0.957 nan 8.280 nan 0.000 0.505 132 S N -1.220 114.637 115.700 0.262 0.000 2.355 132 S HA -0.250 4.221 4.470 0.001 0.000 0.222 132 S C 1.821 176.438 174.600 0.027 0.000 1.031 132 S CA 1.425 59.677 58.200 0.087 0.000 0.993 132 S CB -1.273 61.882 63.200 -0.075 0.000 0.859 132 S HN 0.542 nan 8.310 nan 0.000 0.453 133 Y N 2.147 122.466 120.300 0.032 0.000 2.114 133 Y HA 0.012 4.562 4.550 0.001 0.000 0.284 133 Y C 2.983 178.875 175.900 -0.013 0.000 1.143 133 Y CA 1.563 59.654 58.100 -0.015 0.000 1.135 133 Y CB -0.541 37.973 38.460 0.089 0.000 0.980 133 Y HN 0.225 nan 8.280 nan 0.000 0.499 134 R N -0.002 120.610 120.500 0.187 0.000 2.094 134 R HA -0.265 4.076 4.340 0.001 0.000 0.239 134 R C 2.247 178.425 176.300 -0.202 0.000 1.137 134 R CA 2.013 58.067 56.100 -0.077 0.000 0.943 134 R CB -0.950 29.104 30.300 -0.409 0.000 0.850 134 R HN 0.341 nan 8.270 nan 0.000 0.433 135 F N 1.102 120.890 119.950 -0.270 0.000 2.063 135 F HA -0.313 4.215 4.527 0.001 0.000 0.298 135 F C 1.994 177.774 175.800 -0.033 0.000 1.105 135 F CA 2.196 60.106 58.000 -0.149 0.000 1.215 135 F CB -0.452 38.497 39.000 -0.085 0.000 0.972 135 F HN -0.109 nan 8.300 nan 0.000 0.483 136 V N -0.972 119.005 119.914 0.104 0.000 2.407 136 V HA -0.335 3.786 4.120 0.001 0.000 0.248 136 V C 2.069 178.106 176.094 -0.094 0.000 1.055 136 V CA 2.058 64.328 62.300 -0.050 0.000 1.049 136 V CB -1.123 30.573 31.823 -0.210 0.000 0.662 136 V HN 0.548 nan 8.190 nan 0.000 0.455 137 W N -1.238 120.084 121.300 0.037 0.000 2.355 137 W HA -0.141 4.519 4.660 0.001 0.000 0.309 137 W C 2.292 178.957 176.519 0.244 0.000 1.206 137 W CA 0.556 57.966 57.345 0.109 0.000 1.284 137 W CB -0.391 29.125 29.460 0.093 0.000 1.145 137 W HN 0.274 nan 8.180 nan 0.000 0.502 138 W N -0.380 121.023 121.300 0.172 0.000 2.595 138 W HA 0.129 4.790 4.660 0.001 0.000 0.257 138 W C 2.168 178.630 176.519 -0.095 0.000 1.267 138 W CA 0.757 58.119 57.345 0.028 0.000 1.300 138 W CB -1.583 27.897 29.460 0.033 0.000 1.120 138 W HN -0.110 nan 8.180 nan 0.000 0.618 139 A N -0.058 122.777 122.820 0.026 0.000 1.935 139 A HA -0.034 4.286 4.320 0.001 0.000 0.214 139 A C 1.969 179.563 177.584 0.017 0.000 1.178 139 A CA 0.994 52.972 52.037 -0.098 0.000 0.640 139 A CB -0.651 18.203 19.000 -0.244 0.000 0.825 139 A HN 0.150 nan 8.150 nan 0.000 0.447 140 I N -0.651 119.961 120.570 0.070 0.000 2.315 140 I HA -0.189 3.982 4.170 0.001 0.000 0.248 140 I C 2.804 178.990 176.117 0.114 0.000 1.117 140 I CA 1.387 62.743 61.300 0.093 0.000 1.404 140 I CB -0.165 37.919 38.000 0.140 0.000 1.071 140 I HN 0.402 nan 8.210 nan 0.000 0.419 141 S N 0.253 116.043 115.700 0.150 0.000 2.356 141 S HA -0.190 4.280 4.470 0.001 0.000 0.223 141 S C 2.084 176.708 174.600 0.039 0.000 1.032 141 S CA 2.281 60.538 58.200 0.094 0.000 1.005 141 S CB -0.306 62.936 63.200 0.071 0.000 0.867 141 S HN 0.414 nan 8.310 nan 0.000 0.449 142 T N 2.039 116.610 114.554 0.030 0.000 2.788 142 T HA 0.030 4.381 4.350 0.001 0.000 0.268 142 T C 2.060 176.791 174.700 0.052 0.000 1.044 142 T CA 1.256 63.370 62.100 0.022 0.000 1.139 142 T CB -0.687 68.189 68.868 0.015 0.000 0.867 142 T HN 0.527 nan 8.240 nan 0.000 0.454 143 A N 1.516 124.369 122.820 0.055 0.000 1.902 143 A HA 0.113 4.434 4.320 0.001 0.000 0.217 143 A C 2.649 180.290 177.584 0.096 0.000 1.181 143 A CA 1.877 53.953 52.037 0.065 0.000 0.623 143 A CB -1.110 17.917 19.000 0.046 0.000 0.818 143 A HN 0.511 nan 8.150 nan 0.000 0.443 144 A N -0.742 122.132 122.820 0.089 0.000 1.902 144 A HA -0.122 4.199 4.320 0.001 0.000 0.217 144 A C 2.277 179.962 177.584 0.167 0.000 1.181 144 A CA 1.834 53.942 52.037 0.118 0.000 0.623 144 A CB -0.539 18.510 19.000 0.083 0.000 0.818 144 A HN 0.616 nan 8.150 nan 0.000 0.443 145 M N -0.515 119.156 119.600 0.119 0.000 2.159 145 M HA -0.103 4.377 4.480 0.001 0.000 0.263 145 M C 1.774 178.157 176.300 0.139 0.000 1.063 145 M CA 1.606 56.986 55.300 0.133 0.000 1.110 145 M CB -0.258 32.396 32.600 0.090 0.000 1.374 145 M HN 0.417 nan 8.290 nan 0.000 0.411 146 L N -0.946 120.358 121.223 0.135 0.000 2.201 146 L HA -0.202 4.138 4.340 0.001 0.000 0.212 146 L C 2.452 179.433 176.870 0.186 0.000 1.105 146 L CA 1.091 56.016 54.840 0.141 0.000 0.775 146 L CB -0.801 41.331 42.059 0.122 0.000 0.913 146 L HN 0.413 nan 8.230 nan 0.000 0.440 147 Y N 0.698 121.044 120.300 0.077 0.000 2.200 147 Y HA -0.203 4.348 4.550 0.001 0.000 0.290 147 Y C 2.345 178.306 175.900 0.102 0.000 1.137 147 Y CA 1.377 59.525 58.100 0.081 0.000 1.163 147 Y CB -0.026 38.455 38.460 0.034 0.000 0.988 147 Y HN -0.009 nan 8.280 nan 0.000 0.518 148 I N 0.166 120.747 120.570 0.019 0.000 2.142 148 I HA -0.349 3.821 4.170 0.001 0.000 0.240 148 I C 2.274 178.265 176.117 -0.210 0.000 1.078 148 I CA 1.582 62.800 61.300 -0.137 0.000 1.343 148 I CB -0.511 37.497 38.000 0.012 0.000 1.046 148 I HN 0.266 nan 8.210 nan 0.000 0.405 149 L N -0.673 120.497 121.223 -0.089 0.000 2.131 149 L HA -0.249 4.092 4.340 0.001 0.000 0.210 149 L C 2.663 179.515 176.870 -0.030 0.000 1.092 149 L CA 1.363 56.151 54.840 -0.088 0.000 0.759 149 L CB -0.818 41.232 42.059 -0.016 0.000 0.903 149 L HN 0.291 nan 8.230 nan 0.000 0.435 150 Y N 0.551 120.816 120.300 -0.058 0.000 2.145 150 Y HA -0.227 4.323 4.550 0.001 0.000 0.286 150 Y C 2.464 178.379 175.900 0.024 0.000 1.145 150 Y CA 1.670 59.831 58.100 0.102 0.000 1.148 150 Y CB -0.215 38.324 38.460 0.131 0.000 0.981 150 Y HN -0.186 nan 8.280 nan 0.000 0.507 151 V N 0.729 120.597 119.914 -0.077 0.000 2.287 151 V HA -0.357 3.764 4.120 0.001 0.000 0.248 151 V C 2.464 178.325 176.094 -0.388 0.000 1.053 151 V CA 2.165 64.317 62.300 -0.247 0.000 1.027 151 V CB -0.837 30.693 31.823 -0.488 0.000 0.646 151 V HN 0.467 nan 8.190 nan 0.000 0.447 152 L N -1.713 119.216 121.223 -0.490 0.000 2.017 152 L HA -0.196 4.145 4.340 0.001 0.000 0.208 152 L C 2.391 179.143 176.870 -0.196 0.000 1.073 152 L CA 1.901 56.481 54.840 -0.433 0.000 0.745 152 L CB -0.599 41.238 42.059 -0.371 0.000 0.894 152 L HN 0.266 nan 8.230 nan 0.000 0.432 153 F N -0.724 118.998 119.950 -0.379 0.000 2.163 153 F HA -0.173 4.355 4.527 0.001 0.000 0.297 153 F C 2.029 177.445 175.800 -0.640 0.000 1.094 153 F CA 1.585 59.245 58.000 -0.567 0.000 1.290 153 F CB -0.010 38.441 39.000 -0.914 0.000 1.017 153 F HN -0.122 nan 8.300 nan 0.000 0.483 154 F N -1.190 118.676 119.950 -0.140 0.000 2.315 154 F HA 0.232 4.759 4.527 0.001 0.000 0.284 154 F C 2.538 178.272 175.800 -0.110 0.000 1.049 154 F CA 0.870 58.748 58.000 -0.203 0.000 1.323 154 F CB -1.471 37.198 39.000 -0.553 0.000 1.113 154 F HN -0.142 nan 8.300 nan 0.000 0.544 155 G N -0.010 108.834 108.800 0.074 0.000 2.433 155 G HA2 -0.216 3.744 3.960 0.001 0.000 0.216 155 G HA3 -0.216 3.744 3.960 0.001 0.000 0.216 155 G C 1.550 176.589 174.900 0.231 0.000 1.186 155 G CA 0.685 45.877 45.100 0.153 0.000 0.779 155 G HN 0.158 nan 8.290 nan 0.000 0.543 156 F N 1.576 121.444 119.950 -0.137 0.000 2.206 156 F HA 0.053 4.581 4.527 0.001 0.000 0.298 156 F C 3.042 178.602 175.800 -0.400 0.000 1.090 156 F CA 1.152 58.971 58.000 -0.301 0.000 1.323 156 F CB -1.013 37.802 39.000 -0.309 0.000 1.028 156 F HN 0.053 nan 8.300 nan 0.000 0.492 157 T N -0.702 113.876 114.554 0.040 0.000 2.746 157 T HA -0.163 4.188 4.350 0.001 0.000 0.267 157 T C 2.278 176.955 174.700 -0.038 0.000 1.039 157 T CA 1.767 63.889 62.100 0.038 0.000 1.142 157 T CB -0.401 68.456 68.868 -0.019 0.000 0.866 157 T HN 0.163 nan 8.240 nan 0.000 0.444 158 S N 1.072 116.763 115.700 -0.016 0.000 2.368 158 S HA -0.097 4.374 4.470 0.001 0.000 0.225 158 S C 2.037 176.594 174.600 -0.072 0.000 1.030 158 S CA 1.204 59.394 58.200 -0.018 0.000 0.999 158 S CB -0.234 62.975 63.200 0.016 0.000 0.844 158 S HN 0.324 nan 8.310 nan 0.000 0.459 159 K N 2.329 122.652 120.400 -0.129 0.000 2.097 159 K HA 0.150 4.470 4.320 0.001 0.000 0.205 159 K C 1.962 178.420 176.600 -0.237 0.000 1.050 159 K CA 1.337 57.507 56.287 -0.195 0.000 0.938 159 K CB -0.769 31.558 32.500 -0.288 0.000 0.718 159 K HN 0.228 nan 8.250 nan 0.000 0.442 160 A N 0.907 123.538 122.820 -0.314 0.000 1.930 160 A HA -0.122 4.198 4.320 0.001 0.000 0.217 160 A C 1.795 179.302 177.584 -0.128 0.000 1.175 160 A CA 1.625 53.490 52.037 -0.287 0.000 0.627 160 A CB -0.471 18.298 19.000 -0.384 0.000 0.815 160 A HN 0.508 nan 8.150 nan 0.000 0.443 161 E N 0.415 120.564 120.200 -0.085 0.000 2.418 161 E HA -0.085 4.266 4.350 0.001 0.000 0.197 161 E C 1.626 178.197 176.600 -0.048 0.000 1.026 161 E CA 0.952 57.325 56.400 -0.045 0.000 0.862 161 E CB -0.115 29.571 29.700 -0.023 0.000 0.799 161 E HN 0.764 nan 8.360 nan 0.000 0.518 162 S N -0.495 115.166 115.700 -0.066 0.000 2.577 162 S HA 0.183 4.653 4.470 0.001 0.000 0.219 162 S C 0.712 175.276 174.600 -0.061 0.000 0.962 162 S CA -0.229 57.937 58.200 -0.056 0.000 0.921 162 S CB 0.078 63.242 63.200 -0.059 0.000 0.789 162 S HN -0.005 nan 8.310 nan 0.000 0.497 163 M N 0.973 120.531 119.600 -0.071 0.000 2.811 163 M HA 0.444 4.924 4.480 0.001 0.000 0.303 163 M C 0.331 176.602 176.300 -0.048 0.000 1.227 163 M CA -0.952 54.308 55.300 -0.066 0.000 0.874 163 M CB 0.937 33.482 32.600 -0.092 0.000 1.681 163 M HN -0.009 nan 8.290 nan 0.000 0.500 164 R N 1.087 121.563 120.500 -0.041 0.000 2.538 164 R HA -0.060 4.280 4.340 0.001 0.000 0.273 164 R C -1.957 174.325 176.300 -0.030 0.000 0.967 164 R CA -0.517 55.565 56.100 -0.030 0.000 1.101 164 R CB 0.152 30.437 30.300 -0.024 0.000 0.908 164 R HN 0.278 nan 8.270 nan 0.000 0.411 165 P HA -0.216 nan 4.420 nan 0.000 0.216 165 P C 0.285 177.569 177.300 -0.027 0.000 1.154 165 P CA 1.642 64.728 63.100 -0.024 0.000 0.865 165 P CB 0.124 31.811 31.700 -0.022 0.000 0.789 166 E N -0.826 119.357 120.200 -0.028 0.000 2.085 166 E HA -0.133 4.218 4.350 0.001 0.000 0.194 166 E C 1.972 178.546 176.600 -0.043 0.000 0.994 166 E CA 1.123 57.503 56.400 -0.034 0.000 0.801 166 E CB -0.632 29.052 29.700 -0.027 0.000 0.743 166 E HN 0.082 nan 8.360 nan 0.000 0.453 167 V N 1.442 121.331 119.914 -0.042 0.000 2.270 167 V HA -0.270 3.851 4.120 0.001 0.000 0.245 167 V C 2.382 178.475 176.094 -0.002 0.000 1.043 167 V CA 1.834 64.108 62.300 -0.045 0.000 1.014 167 V CB -0.812 30.976 31.823 -0.060 0.000 0.645 167 V HN 0.325 nan 8.190 nan 0.000 0.447 168 A N -0.460 122.355 122.820 -0.008 0.000 1.892 168 A HA -0.303 4.018 4.320 0.001 0.000 0.218 168 A C 2.585 180.194 177.584 0.041 0.000 1.188 168 A CA 2.696 54.748 52.037 0.025 0.000 0.631 168 A CB -0.994 18.003 19.000 -0.006 0.000 0.822 168 A HN 0.503 nan 8.150 nan 0.000 0.447 169 S N -1.446 114.250 115.700 -0.007 0.000 2.356 169 S HA -0.137 4.333 4.470 0.001 0.000 0.223 169 S C 2.065 176.626 174.600 -0.065 0.000 1.032 169 S CA 2.193 60.372 58.200 -0.035 0.000 1.005 169 S CB -0.634 62.541 63.200 -0.041 0.000 0.867 169 S HN 0.610 nan 8.310 nan 0.000 0.449 170 T N 1.367 115.881 114.554 -0.067 0.000 2.821 170 T HA -0.001 4.349 4.350 0.001 0.000 0.267 170 T C 1.329 175.949 174.700 -0.134 0.000 1.046 170 T CA 1.256 63.283 62.100 -0.121 0.000 1.139 170 T CB -0.469 68.311 68.868 -0.146 0.000 0.871 170 T HN 0.532 nan 8.240 nan 0.000 0.454 171 F N 2.323 122.173 119.950 -0.166 0.000 2.134 171 F HA -0.024 4.503 4.527 0.001 0.000 0.299 171 F C 2.048 177.746 175.800 -0.170 0.000 1.097 171 F CA 1.159 59.065 58.000 -0.157 0.000 1.264 171 F CB -0.225 38.697 39.000 -0.130 0.000 1.001 171 F HN -0.029 nan 8.300 nan 0.000 0.479 172 K N -0.030 120.159 120.400 -0.353 0.000 2.063 172 K HA -0.141 4.180 4.320 0.001 0.000 0.208 172 K C 2.027 178.380 176.600 -0.411 0.000 1.048 172 K CA 1.741 57.772 56.287 -0.425 0.000 0.928 172 K CB -0.574 31.815 32.500 -0.185 0.000 0.713 172 K HN 0.227 nan 8.250 nan 0.000 0.442 173 V N 1.952 121.686 119.914 -0.300 0.000 2.307 173 V HA -0.222 3.898 4.120 0.001 0.000 0.245 173 V C 2.277 178.193 176.094 -0.296 0.000 1.045 173 V CA 1.540 63.694 62.300 -0.243 0.000 1.024 173 V CB -0.476 31.235 31.823 -0.188 0.000 0.651 173 V HN 0.270 nan 8.190 nan 0.000 0.449 174 L N 0.110 121.102 121.223 -0.386 0.000 2.131 174 L HA -0.175 4.166 4.340 0.001 0.000 0.210 174 L C 2.818 179.488 176.870 -0.334 0.000 1.092 174 L CA 1.662 56.265 54.840 -0.395 0.000 0.759 174 L CB -0.695 41.066 42.059 -0.497 0.000 0.903 174 L HN 0.346 nan 8.230 nan 0.000 0.435 175 R N 0.751 120.869 120.500 -0.637 0.000 2.075 175 R HA -0.153 4.187 4.340 0.001 0.000 0.232 175 R C 1.767 177.861 176.300 -0.343 0.000 1.126 175 R CA 1.722 57.414 56.100 -0.681 0.000 0.963 175 R CB -0.372 29.176 30.300 -1.254 0.000 0.858 175 R HN 0.397 nan 8.270 nan 0.000 0.435 176 N N 0.550 119.093 118.700 -0.262 0.000 2.216 176 N HA -0.097 4.644 4.740 0.001 0.000 0.183 176 N C 1.901 177.395 175.510 -0.026 0.000 1.017 176 N CA 1.178 54.192 53.050 -0.060 0.000 0.861 176 N CB -0.345 38.109 38.487 -0.055 0.000 0.986 176 N HN 0.034 nan 8.380 nan 0.000 0.428 177 V N 1.098 120.985 119.914 -0.046 0.000 2.295 177 V HA -0.202 3.918 4.120 0.001 0.000 0.246 177 V C 2.183 178.329 176.094 0.088 0.000 1.049 177 V CA 1.805 64.126 62.300 0.035 0.000 1.024 177 V CB -0.921 30.936 31.823 0.057 0.000 0.648 177 V HN 0.335 nan 8.190 nan 0.000 0.447 178 T N -0.052 114.524 114.554 0.036 0.000 2.708 178 T HA -0.160 4.190 4.350 0.001 0.000 0.266 178 T C 1.933 176.551 174.700 -0.137 0.000 1.037 178 T CA 1.685 63.725 62.100 -0.100 0.000 1.146 178 T CB -0.223 68.449 68.868 -0.327 0.000 0.865 178 T HN 0.278 nan 8.240 nan 0.000 0.435 179 V N 1.059 120.922 119.914 -0.084 0.000 2.343 179 V HA -0.125 3.996 4.120 0.001 0.000 0.247 179 V C 2.613 178.746 176.094 0.065 0.000 1.051 179 V CA 1.217 63.511 62.300 -0.010 0.000 1.036 179 V CB -0.643 31.220 31.823 0.066 0.000 0.654 179 V HN 0.302 nan 8.190 nan 0.000 0.451 180 V N -0.305 119.651 119.914 0.070 0.000 2.270 180 V HA -0.213 3.907 4.120 0.001 0.000 0.245 180 V C 2.284 178.453 176.094 0.126 0.000 1.043 180 V CA 1.921 64.265 62.300 0.074 0.000 1.014 180 V CB -0.441 31.412 31.823 0.049 0.000 0.645 180 V HN 0.409 nan 8.190 nan 0.000 0.447 181 L N -1.753 119.581 121.223 0.185 0.000 1.994 181 L HA -0.199 4.142 4.340 0.001 0.000 0.208 181 L C 2.498 179.609 176.870 0.402 0.000 1.071 181 L CA 1.994 56.985 54.840 0.251 0.000 0.745 181 L CB -0.684 41.561 42.059 0.311 0.000 0.892 181 L HN 0.382 nan 8.230 nan 0.000 0.431 182 W N 0.352 121.723 121.300 0.119 0.000 2.338 182 W HA -0.176 4.484 4.660 0.000 0.000 0.304 182 W C 2.936 179.524 176.519 0.116 0.000 1.212 182 W CA 1.302 58.695 57.345 0.079 0.000 1.264 182 W CB -1.056 28.357 29.460 -0.078 0.000 1.142 182 W HN 0.027 nan 8.180 nan 0.000 0.512 183 S N -0.191 115.681 115.700 0.287 0.000 2.419 183 S HA -0.134 4.337 4.470 0.001 0.000 0.233 183 S C 1.962 176.639 174.600 0.127 0.000 1.016 183 S CA 1.260 59.557 58.200 0.162 0.000 0.974 183 S CB -0.627 62.632 63.200 0.099 0.000 0.786 183 S HN 0.257 nan 8.310 nan 0.000 0.492 184 A N -0.042 122.850 122.820 0.120 0.000 2.066 184 A HA 0.006 4.327 4.320 0.001 0.000 0.218 184 A C 1.689 179.279 177.584 0.009 0.000 1.157 184 A CA 0.831 52.880 52.037 0.020 0.000 0.670 184 A CB -0.669 18.294 19.000 -0.062 0.000 0.804 184 A HN 0.520 nan 8.150 nan 0.000 0.453 185 Y N 0.386 120.688 120.300 0.004 0.000 2.145 185 Y HA -0.119 4.431 4.550 0.001 0.000 0.286 185 Y C -0.165 175.795 175.900 0.100 0.000 1.145 185 Y CA 2.312 60.447 58.100 0.059 0.000 1.148 185 Y CB -1.508 36.782 38.460 -0.283 0.000 0.981 185 Y HN 0.303 nan 8.280 nan 0.000 0.507 186 P HA -0.138 nan 4.420 nan 0.000 0.218 186 P C 1.767 179.147 177.300 0.134 0.000 1.149 186 P CA 1.403 64.532 63.100 0.048 0.000 0.817 186 P CB 0.021 31.718 31.700 -0.004 0.000 0.785 187 V N -0.338 119.639 119.914 0.104 0.000 2.261 187 V HA -0.205 3.915 4.120 0.001 0.000 0.246 187 V C 2.473 178.609 176.094 0.070 0.000 1.047 187 V CA 1.807 64.153 62.300 0.077 0.000 1.015 187 V CB -1.268 30.574 31.823 0.031 0.000 0.642 187 V HN -0.046 nan 8.190 nan 0.000 0.446 188 V N -0.529 119.397 119.914 0.021 0.000 2.255 188 V HA -0.308 3.813 4.120 0.001 0.000 0.247 188 V C 2.157 178.297 176.094 0.075 0.000 1.051 188 V CA 2.470 64.710 62.300 -0.100 0.000 1.018 188 V CB -0.815 30.732 31.823 -0.460 0.000 0.641 188 V HN 0.803 nan 8.190 nan 0.000 0.445 189 W N 0.590 121.941 121.300 0.086 0.000 2.338 189 W HA -0.182 4.478 4.660 0.001 0.000 0.304 189 W C 2.070 178.589 176.519 -0.000 0.000 1.212 189 W CA 1.843 59.248 57.345 0.100 0.000 1.264 189 W CB -0.363 29.134 29.460 0.061 0.000 1.142 189 W HN 0.259 nan 8.180 nan 0.000 0.512 190 L N 0.916 122.339 121.223 0.335 0.000 2.156 190 L HA -0.177 4.164 4.340 0.001 0.000 0.208 190 L C 2.373 179.346 176.870 0.172 0.000 1.095 190 L CA 1.331 56.343 54.840 0.286 0.000 0.770 190 L CB -0.768 41.452 42.059 0.269 0.000 0.914 190 L HN -0.007 nan 8.230 nan 0.000 0.439 191 I N -3.282 117.348 120.570 0.100 0.000 3.883 191 I HA 0.296 4.467 4.170 0.001 0.000 0.326 191 I C 1.191 177.310 176.117 0.004 0.000 1.283 191 I CA -0.173 61.159 61.300 0.054 0.000 1.161 191 I CB -0.464 37.552 38.000 0.028 0.000 1.012 191 I HN -0.018 nan 8.210 nan 0.000 0.421 192 G N 1.260 110.043 108.800 -0.029 0.000 2.525 192 G HA2 0.229 4.190 3.960 0.001 0.000 0.287 192 G HA3 0.229 4.190 3.960 0.001 0.000 0.287 192 G C 0.969 175.804 174.900 -0.108 0.000 1.350 192 G CA 0.224 45.267 45.100 -0.095 0.000 1.039 192 G HN 0.316 nan 8.290 nan 0.000 0.513 193 S N -1.332 114.276 115.700 -0.154 0.000 2.465 193 S HA -0.124 4.346 4.470 0.001 0.000 0.241 193 S C 1.621 176.124 174.600 -0.162 0.000 1.000 193 S CA 1.880 59.995 58.200 -0.141 0.000 0.964 193 S CB -0.150 62.950 63.200 -0.167 0.000 0.763 193 S HN 0.626 nan 8.310 nan 0.000 0.512 194 E N 1.160 121.178 120.200 -0.303 0.000 2.250 194 E HA 0.235 4.586 4.350 0.001 0.000 0.192 194 E C 1.808 178.456 176.600 0.080 0.000 0.986 194 E CA 0.597 56.811 56.400 -0.309 0.000 0.849 194 E CB -0.218 28.779 29.700 -1.173 0.000 0.797 194 E HN 0.622 nan 8.360 nan 0.000 0.482 195 G N 0.208 109.036 108.800 0.046 0.000 3.226 195 G HA2 0.236 4.197 3.960 0.001 0.000 0.190 195 G HA3 0.236 4.197 3.960 0.001 0.000 0.190 195 G C 1.167 176.177 174.900 0.183 0.000 1.988 195 G CA 0.286 45.549 45.100 0.271 0.000 0.859 195 G HN 0.231 nan 8.290 nan 0.000 0.631 196 A N -1.036 121.880 122.820 0.161 0.000 2.119 196 A HA 0.427 4.747 4.320 0.001 0.000 0.216 196 A C 1.866 179.504 177.584 0.090 0.000 1.152 196 A CA 1.562 53.686 52.037 0.144 0.000 0.708 196 A CB -0.640 18.445 19.000 0.141 0.000 0.805 196 A HN 2.158 nan 8.150 nan 0.000 0.460 197 G N -0.564 108.267 108.800 0.052 0.000 2.182 197 G HA2 -0.218 3.742 3.960 0.001 0.000 0.248 197 G HA3 -0.218 3.742 3.960 0.001 0.000 0.248 197 G C 0.527 175.437 174.900 0.016 0.000 1.042 197 G CA 0.359 45.471 45.100 0.021 0.000 0.775 197 G HN 0.292 nan 8.290 nan 0.000 0.501 198 I N -0.535 120.044 120.570 0.015 0.000 2.364 198 I HA 0.080 4.251 4.170 0.001 0.000 0.241 198 I C 1.792 177.903 176.117 -0.009 0.000 1.082 198 I CA 0.606 61.912 61.300 0.010 0.000 1.401 198 I CB -1.371 36.639 38.000 0.017 0.000 1.126 198 I HN 0.069 nan 8.210 nan 0.000 0.429 199 V N 3.737 123.633 119.914 -0.029 0.000 2.555 199 V HA 0.154 4.275 4.120 0.001 0.000 0.286 199 V C -2.037 174.026 176.094 -0.052 0.000 1.044 199 V CA -1.139 61.132 62.300 -0.048 0.000 1.026 199 V CB 0.284 32.057 31.823 -0.084 0.000 0.981 199 V HN 0.143 nan 8.190 nan 0.000 0.480 200 P HA 0.031 nan 4.420 nan 0.000 0.269 200 P C 0.897 178.168 177.300 -0.047 0.000 1.209 200 P CA -0.284 62.800 63.100 -0.025 0.000 0.776 200 P CB 0.507 32.209 31.700 0.004 0.000 0.876 201 L N 3.157 124.347 121.223 -0.056 0.000 2.129 201 L HA -0.188 4.153 4.340 0.001 0.000 0.212 201 L C 1.677 178.514 176.870 -0.056 0.000 1.087 201 L CA 2.284 57.061 54.840 -0.105 0.000 0.757 201 L CB -1.026 40.979 42.059 -0.089 0.000 0.896 201 L HN 0.516 nan 8.230 nan 0.000 0.434 202 N N 0.403 119.126 118.700 0.039 0.000 2.171 202 N HA -0.209 4.531 4.740 0.001 0.000 0.184 202 N C 1.868 177.508 175.510 0.216 0.000 1.021 202 N CA 1.526 54.664 53.050 0.147 0.000 0.854 202 N CB -0.737 37.837 38.487 0.144 0.000 0.994 202 N HN 0.444 nan 8.380 nan 0.000 0.426 203 I N 1.108 121.747 120.570 0.115 0.000 2.394 203 I HA -0.139 4.031 4.170 0.001 0.000 0.251 203 I C 2.676 178.751 176.117 -0.071 0.000 1.136 203 I CA 0.914 62.247 61.300 0.056 0.000 1.425 203 I CB -0.283 37.722 38.000 0.008 0.000 1.079 203 I HN 0.253 nan 8.210 nan 0.000 0.425 204 E N 0.786 120.923 120.200 -0.105 0.000 2.077 204 E HA -0.218 4.132 4.350 0.001 0.000 0.193 204 E C 2.036 178.541 176.600 -0.158 0.000 0.989 204 E CA 1.872 58.139 56.400 -0.223 0.000 0.800 204 E CB 0.094 29.666 29.700 -0.214 0.000 0.746 204 E HN 0.377 nan 8.360 nan 0.000 0.452 205 T N 1.812 116.360 114.554 -0.010 0.000 2.788 205 T HA -0.159 4.192 4.350 0.001 0.000 0.268 205 T C 1.799 176.570 174.700 0.118 0.000 1.044 205 T CA 0.903 63.100 62.100 0.162 0.000 1.139 205 T CB -0.201 68.858 68.868 0.318 0.000 0.867 205 T HN 0.199 nan 8.240 nan 0.000 0.454 206 L N 0.577 121.743 121.223 -0.095 0.000 1.994 206 L HA -0.088 4.253 4.340 0.001 0.000 0.208 206 L C 2.333 178.979 176.870 -0.373 0.000 1.071 206 L CA 1.558 56.016 54.840 -0.636 0.000 0.745 206 L CB -0.392 41.149 42.059 -0.863 0.000 0.892 206 L HN 0.303 nan 8.230 nan 0.000 0.431 207 L N -1.040 119.998 121.223 -0.308 0.000 1.989 207 L HA -0.290 4.051 4.340 0.001 0.000 0.211 207 L C 2.586 179.319 176.870 -0.228 0.000 1.071 207 L CA 1.472 56.116 54.840 -0.326 0.000 0.749 207 L CB -0.774 41.014 42.059 -0.452 0.000 0.890 207 L HN 0.182 nan 8.230 nan 0.000 0.431 208 F N -0.771 119.150 119.950 -0.049 0.000 2.216 208 F HA -0.233 4.294 4.527 0.001 0.000 0.300 208 F C 2.540 178.430 175.800 0.150 0.000 1.085 208 F CA 1.134 59.166 58.000 0.054 0.000 1.326 208 F CB -0.585 38.573 39.000 0.263 0.000 1.027 208 F HN 0.095 nan 8.300 nan 0.000 0.497 209 M N -0.326 119.469 119.600 0.323 0.000 2.132 209 M HA -0.144 4.336 4.480 0.001 0.000 0.263 209 M C 2.006 178.356 176.300 0.083 0.000 1.065 209 M CA 1.515 56.979 55.300 0.273 0.000 1.122 209 M CB -0.429 32.317 32.600 0.243 0.000 1.365 209 M HN 0.020 nan 8.290 nan 0.000 0.411 210 V N 1.072 120.977 119.914 -0.015 0.000 2.343 210 V HA -0.272 3.849 4.120 0.001 0.000 0.247 210 V C 2.496 178.585 176.094 -0.010 0.000 1.051 210 V CA 1.163 63.430 62.300 -0.055 0.000 1.036 210 V CB -0.874 30.871 31.823 -0.130 0.000 0.654 210 V HN 0.379 nan 8.190 nan 0.000 0.451 211 L N 0.145 121.356 121.223 -0.019 0.000 2.017 211 L HA -0.156 4.185 4.340 0.001 0.000 0.208 211 L C 2.215 179.166 176.870 0.134 0.000 1.073 211 L CA 1.955 56.779 54.840 -0.027 0.000 0.745 211 L CB -1.176 40.695 42.059 -0.313 0.000 0.894 211 L HN 0.330 nan 8.230 nan 0.000 0.432 212 D N -1.002 119.532 120.400 0.222 0.000 2.092 212 D HA -0.154 4.487 4.640 0.001 0.000 0.193 212 D C 2.369 178.754 176.300 0.143 0.000 0.994 212 D CA 1.319 55.472 54.000 0.256 0.000 0.828 212 D CB -0.319 40.706 40.800 0.374 0.000 0.963 212 D HN 0.128 nan 8.370 nan 0.000 0.450 213 V N 0.828 120.785 119.914 0.073 0.000 2.392 213 V HA -0.224 3.896 4.120 0.001 0.000 0.249 213 V C 2.446 178.600 176.094 0.099 0.000 1.059 213 V CA 1.732 64.058 62.300 0.043 0.000 1.051 213 V CB -0.440 31.379 31.823 -0.006 0.000 0.658 213 V HN 0.140 nan 8.190 nan 0.000 0.455 214 S N 0.292 116.056 115.700 0.105 0.000 2.357 214 S HA -0.056 4.415 4.470 0.001 0.000 0.221 214 S C 2.110 176.832 174.600 0.202 0.000 1.031 214 S CA 1.214 59.493 58.200 0.132 0.000 0.982 214 S CB -0.404 62.855 63.200 0.099 0.000 0.853 214 S HN 0.641 nan 8.310 nan 0.000 0.458 215 A N 1.000 123.944 122.820 0.206 0.000 2.168 215 A HA 0.021 4.342 4.320 0.001 0.000 0.215 215 A C 1.853 179.543 177.584 0.177 0.000 1.152 215 A CA 0.955 53.130 52.037 0.230 0.000 0.716 215 A CB -0.084 19.029 19.000 0.188 0.000 0.794 215 A HN 0.431 nan 8.150 nan 0.000 0.465 216 K N -1.774 118.751 120.400 0.208 0.000 2.431 216 K HA 0.181 4.501 4.320 0.001 0.000 0.213 216 K C 1.675 178.504 176.600 0.380 0.000 1.258 216 K CA 0.713 57.140 56.287 0.233 0.000 0.845 216 K CB -0.154 32.451 32.500 0.175 0.000 1.498 216 K HN 0.131 nan 8.250 nan 0.000 0.451 217 V N 1.712 121.814 119.914 0.313 0.000 2.283 217 V HA -0.133 3.987 4.120 0.001 0.000 0.243 217 V C 2.397 178.735 176.094 0.406 0.000 1.039 217 V CA 2.405 64.932 62.300 0.378 0.000 1.016 217 V CB -0.944 30.966 31.823 0.146 0.000 0.650 217 V HN 0.564 nan 8.190 nan 0.000 0.449 218 G N -0.962 107.999 108.800 0.269 0.000 2.442 218 G HA2 -0.325 3.635 3.960 0.001 0.000 0.219 218 G HA3 -0.325 3.635 3.960 0.001 0.000 0.219 218 G C 1.599 176.630 174.900 0.218 0.000 1.141 218 G CA 1.065 46.291 45.100 0.210 0.000 0.763 218 G HN 0.482 nan 8.290 nan 0.000 0.554 219 F N 2.060 122.082 119.950 0.119 0.000 2.113 219 F HA 0.062 4.590 4.527 0.001 0.000 0.297 219 F C 2.619 178.426 175.800 0.011 0.000 1.103 219 F CA 1.745 59.785 58.000 0.067 0.000 1.248 219 F CB -0.296 38.762 39.000 0.096 0.000 0.999 219 F HN 0.123 nan 8.300 nan 0.000 0.475 220 G N 0.602 109.587 108.800 0.309 0.000 2.418 220 G HA2 -0.208 3.753 3.960 0.001 0.000 0.217 220 G HA3 -0.208 3.753 3.960 0.001 0.000 0.217 220 G C 1.745 176.457 174.900 -0.313 0.000 1.158 220 G CA 0.998 46.013 45.100 -0.143 0.000 0.771 220 G HN 0.414 nan 8.290 nan 0.000 0.545 221 L N 0.079 121.366 121.223 0.107 0.000 2.012 221 L HA -0.082 4.258 4.340 0.001 0.000 0.210 221 L C 2.882 179.738 176.870 -0.023 0.000 1.073 221 L CA 0.902 55.843 54.840 0.169 0.000 0.748 221 L CB -0.366 41.856 42.059 0.273 0.000 0.891 221 L HN 0.212 nan 8.230 nan 0.000 0.431 222 I N -0.678 119.832 120.570 -0.100 0.000 2.127 222 I HA -0.331 3.840 4.170 0.001 0.000 0.241 222 I C 2.500 178.457 176.117 -0.266 0.000 1.075 222 I CA 1.198 62.391 61.300 -0.180 0.000 1.334 222 I CB -0.290 37.559 38.000 -0.252 0.000 1.040 222 I HN 0.230 nan 8.210 nan 0.000 0.405 223 L N 0.888 121.875 121.223 -0.393 0.000 1.976 223 L HA -0.174 4.167 4.340 0.001 0.000 0.209 223 L C 2.247 178.865 176.870 -0.420 0.000 1.071 223 L CA 1.917 56.491 54.840 -0.442 0.000 0.746 223 L CB -0.542 41.222 42.059 -0.492 0.000 0.890 223 L HN 0.125 nan 8.230 nan 0.000 0.432 224 L N -0.715 120.243 121.223 -0.442 0.000 2.362 224 L HA -0.084 4.256 4.340 0.001 0.000 0.219 224 L C 2.070 178.811 176.870 -0.214 0.000 1.134 224 L CA 0.677 55.232 54.840 -0.475 0.000 0.807 224 L CB -0.434 41.263 42.059 -0.604 0.000 0.927 224 L HN 0.266 nan 8.230 nan 0.000 0.447 225 R N -0.853 119.579 120.500 -0.113 0.000 2.388 225 R HA 0.120 4.461 4.340 0.001 0.000 0.247 225 R C 0.565 176.856 176.300 -0.015 0.000 0.931 225 R CA -0.122 55.979 56.100 0.003 0.000 1.082 225 R CB 0.404 30.740 30.300 0.061 0.000 1.135 225 R HN 0.058 nan 8.270 nan 0.000 0.525 226 S N -0.070 115.581 115.700 -0.083 0.000 2.549 226 S HA 0.271 4.741 4.470 0.001 0.000 0.297 226 S C 0.903 175.501 174.600 -0.003 0.000 1.115 226 S CA -0.783 57.374 58.200 -0.071 0.000 1.059 226 S CB 1.583 64.692 63.200 -0.152 0.000 1.046 226 S HN 0.088 nan 8.310 nan 0.000 0.506 227 R N 2.198 122.736 120.500 0.063 0.000 2.299 227 R HA 0.118 4.459 4.340 0.001 0.000 0.197 227 R C 1.884 178.287 176.300 0.171 0.000 0.971 227 R CA 0.815 57.049 56.100 0.223 0.000 1.030 227 R CB -0.807 29.544 30.300 0.086 0.000 0.932 227 R HN 0.759 nan 8.270 nan 0.000 0.477 228 A N 1.508 124.309 122.820 -0.031 0.000 2.070 228 A HA -0.132 4.189 4.320 0.001 0.000 0.220 228 A C 2.016 179.459 177.584 -0.235 0.000 1.159 228 A CA 1.036 53.004 52.037 -0.115 0.000 0.656 228 A CB -0.550 18.344 19.000 -0.177 0.000 0.800 228 A HN 0.466 nan 8.150 nan 0.000 0.453 229 I N -4.706 115.632 120.570 -0.386 0.000 3.111 229 I HA 0.142 4.312 4.170 0.001 0.000 0.272 229 I C 0.152 176.087 176.117 -0.303 0.000 1.268 229 I CA -0.027 60.887 61.300 -0.643 0.000 1.467 229 I CB -0.265 37.234 38.000 -0.834 0.000 1.087 229 I HN 0.060 nan 8.210 nan 0.000 0.467 230 F N 1.710 121.631 119.950 -0.048 0.000 2.371 230 F HA 0.513 5.040 4.527 0.000 0.000 0.329 230 F C 1.791 177.605 175.800 0.024 0.000 1.107 230 F CA -0.064 57.947 58.000 0.020 0.000 1.137 230 F CB 1.147 40.151 39.000 0.006 0.000 1.214 230 F HN -0.169 nan 8.300 nan 0.000 0.536 231 G N -0.308 108.631 108.800 0.231 0.000 2.403 231 G HA2 0.089 4.049 3.960 0.001 0.000 0.216 231 G HA3 0.089 4.049 3.960 0.001 0.000 0.216 231 G C -0.096 174.867 174.900 0.105 0.000 1.154 231 G CA 0.380 45.560 45.100 0.133 0.000 0.784 231 G HN 0.612 nan 8.290 nan 0.000 0.538 232 E N 0.000 120.270 120.200 0.116 0.000 2.725 232 E HA 0.000 4.351 4.350 0.001 0.000 0.291 232 E CA 0.000 56.431 56.400 0.052 0.000 0.976 232 E CB 0.000 29.720 29.700 0.033 0.000 0.812 232 E HN 0.000 nan 8.360 nan 0.000 0.440