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 3ly2_1_D DATA FIRST_RESID 158 DATA SEQUENCE VNTENEDHLA KELEDLNKWG LNIFNVAGYS HNRPLTCIMY AIFQERDLLK DATA SEQUENCE TFRISSDTFI TYMMTLEDHY HSDVAYHNSL HAADVAQSTH VLLSTPALDA DATA SEQUENCE VFTDLEILAA IFAAAIHDVD HPGVSNQFLI NTNSELALMY NDESVLENHH DATA SEQUENCE LAVGFKLLQE EHCDIFMNLT KKQRQTLRKM VIDMVLATDM SKHMSLLADL DATA SEQUENCE KTMVETKKVT SSGVLLLDNY TDRIQVLRNM VHCADLSNPT KSLELYRQWT DATA SEQUENCE DRIMEEFFQQ GDKERERGME ISPMCDKHTA SVEKSQVGFI DYIVHPLWET DATA SEQUENCE WADLVQPDAQ DILDTLEDNR NWYQSMIP 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 158 V HA 0.000 nan 4.120 nan 0.000 0.244 158 V C 0.000 176.185 176.094 0.152 0.000 1.182 158 V CA 0.000 62.407 62.300 0.179 0.000 1.235 158 V CB 0.000 31.889 31.823 0.109 0.000 1.184 159 N N 1.131 119.897 118.700 0.109 0.000 2.482 159 N HA 0.354 5.093 4.740 -0.001 0.000 0.279 159 N C 1.305 176.848 175.510 0.055 0.000 1.182 159 N CA 0.217 53.326 53.050 0.098 0.000 0.969 159 N CB 1.899 40.447 38.487 0.100 0.000 1.201 159 N HN 0.962 nan 8.380 nan 0.000 0.523 160 T N -2.178 112.403 114.554 0.045 0.000 2.720 160 T HA -0.212 4.137 4.350 -0.001 0.000 0.268 160 T C 1.758 176.460 174.700 0.004 0.000 1.037 160 T CA 1.985 64.098 62.100 0.021 0.000 1.144 160 T CB -0.609 68.270 68.868 0.018 0.000 0.864 160 T HN 0.663 nan 8.240 nan 0.000 0.444 161 E N 1.910 122.122 120.200 0.021 0.000 2.208 161 E HA -0.031 4.318 4.350 -0.001 0.000 0.193 161 E C 1.821 178.445 176.600 0.041 0.000 0.988 161 E CA 1.186 57.600 56.400 0.024 0.000 0.828 161 E CB -1.188 28.548 29.700 0.060 0.000 0.763 161 E HN 0.899 nan 8.360 nan 0.000 0.478 162 N N -0.557 118.168 118.700 0.042 0.000 2.416 162 N HA -0.022 4.717 4.740 -0.001 0.000 0.177 162 N C 1.890 177.368 175.510 -0.053 0.000 1.036 162 N CA 0.616 53.677 53.050 0.017 0.000 0.901 162 N CB 0.121 38.648 38.487 0.067 0.000 0.976 162 N HN 0.518 nan 8.380 nan 0.000 0.444 163 E N 1.174 121.354 120.200 -0.032 0.000 2.077 163 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 163 E C 0.721 177.269 176.600 -0.088 0.000 0.989 163 E CA 1.237 57.617 56.400 -0.033 0.000 0.800 163 E CB 0.185 29.877 29.700 -0.013 0.000 0.746 163 E HN 0.269 nan 8.360 nan 0.000 0.452 164 D N -0.365 119.945 120.400 -0.151 0.000 2.097 164 D HA -0.151 4.488 4.640 -0.001 0.000 0.197 164 D C 1.918 178.043 176.300 -0.292 0.000 0.984 164 D CA 0.975 54.842 54.000 -0.222 0.000 0.826 164 D CB -0.413 40.208 40.800 -0.299 0.000 0.973 164 D HN 0.306 nan 8.370 nan 0.000 0.460 165 H N -0.121 118.738 119.070 -0.353 0.000 2.352 165 H HA -0.093 4.462 4.556 -0.001 0.000 0.299 165 H C 2.175 177.199 175.328 -0.507 0.000 1.097 165 H CA 0.720 56.396 56.048 -0.620 0.000 1.311 165 H CB -0.400 28.541 29.762 -1.368 0.000 1.377 165 H HN 0.113 nan 8.280 nan 0.000 0.504 166 L N 0.978 122.058 121.223 -0.238 0.000 2.017 166 L HA -0.063 4.277 4.340 -0.001 0.000 0.208 166 L C 2.583 179.465 176.870 0.020 0.000 1.073 166 L CA 1.913 56.759 54.840 0.009 0.000 0.745 166 L CB -1.060 41.040 42.059 0.068 0.000 0.894 166 L HN 0.165 nan 8.230 nan 0.000 0.432 167 A N -0.603 122.204 122.820 -0.021 0.000 1.883 167 A HA -0.254 4.065 4.320 -0.001 0.000 0.217 167 A C 2.433 180.014 177.584 -0.005 0.000 1.186 167 A CA 1.997 54.028 52.037 -0.010 0.000 0.624 167 A CB -0.709 18.273 19.000 -0.030 0.000 0.822 167 A HN 0.424 nan 8.150 nan 0.000 0.444 168 K N -0.423 119.960 120.400 -0.029 0.000 2.103 168 K HA -0.194 4.125 4.320 -0.001 0.000 0.207 168 K C 1.933 178.555 176.600 0.037 0.000 1.048 168 K CA 1.930 58.212 56.287 -0.008 0.000 0.930 168 K CB -0.172 32.308 32.500 -0.033 0.000 0.716 168 K HN 0.474 nan 8.250 nan 0.000 0.444 169 E N 0.665 120.905 120.200 0.066 0.000 2.106 169 E HA -0.049 4.300 4.350 -0.001 0.000 0.192 169 E C 1.809 178.461 176.600 0.086 0.000 0.984 169 E CA 0.734 57.200 56.400 0.110 0.000 0.806 169 E CB -0.058 29.759 29.700 0.195 0.000 0.750 169 E HN 0.259 nan 8.360 nan 0.000 0.458 170 L N 0.505 121.771 121.223 0.072 0.000 2.622 170 L HA -0.012 4.327 4.340 -0.001 0.000 0.233 170 L C 1.641 178.545 176.870 0.057 0.000 1.156 170 L CA 0.482 55.361 54.840 0.064 0.000 0.866 170 L CB -0.202 41.890 42.059 0.054 0.000 0.980 170 L HN 0.148 nan 8.230 nan 0.000 0.448 171 E N 0.053 120.284 120.200 0.051 0.000 2.338 171 E HA -0.159 4.190 4.350 -0.001 0.000 0.197 171 E C 0.559 177.195 176.600 0.060 0.000 1.007 171 E CA 0.644 57.072 56.400 0.046 0.000 0.849 171 E CB 0.158 29.879 29.700 0.036 0.000 0.774 171 E HN 0.450 nan 8.360 nan 0.000 0.506 172 D N 0.197 120.639 120.400 0.070 0.000 2.388 172 D HA -0.006 4.633 4.640 -0.001 0.000 0.221 172 D C 1.446 177.806 176.300 0.101 0.000 1.133 172 D CA -0.062 53.987 54.000 0.081 0.000 0.831 172 D CB 0.471 41.316 40.800 0.076 0.000 0.962 172 D HN 0.096 nan 8.370 nan 0.000 0.502 173 L N 1.259 122.547 121.223 0.108 0.000 2.081 173 L HA -0.166 4.173 4.340 -0.001 0.000 0.212 173 L C 1.143 178.151 176.870 0.232 0.000 1.080 173 L CA 1.728 56.657 54.840 0.149 0.000 0.754 173 L CB -0.275 41.861 42.059 0.128 0.000 0.893 173 L HN -0.054 nan 8.230 nan 0.000 0.433 174 N N -0.547 118.263 118.700 0.184 0.000 2.336 174 N HA 0.058 4.797 4.740 -0.001 0.000 0.189 174 N C -0.191 175.384 175.510 0.108 0.000 1.113 174 N CA 0.261 53.390 53.050 0.131 0.000 0.858 174 N CB 0.188 38.733 38.487 0.098 0.000 0.970 174 N HN 0.461 nan 8.380 nan 0.000 0.471 175 K N -0.490 119.992 120.400 0.135 0.000 2.123 175 K HA 0.143 4.462 4.320 -0.001 0.000 0.259 175 K C 0.348 177.082 176.600 0.223 0.000 0.960 175 K CA -0.766 55.618 56.287 0.162 0.000 0.872 175 K CB 1.867 34.443 32.500 0.126 0.000 1.079 175 K HN 0.061 nan 8.250 nan 0.000 0.440 176 W N 2.223 123.538 121.300 0.025 0.000 2.465 176 W HA -0.071 4.588 4.660 -0.001 0.000 0.268 176 W C 0.823 177.361 176.519 0.032 0.000 1.242 176 W CA 1.353 58.709 57.345 0.019 0.000 1.248 176 W CB 0.371 29.827 29.460 -0.006 0.000 1.118 176 W HN 0.857 nan 8.180 nan 0.000 0.587 177 G N 0.956 109.857 108.800 0.169 0.000 3.088 177 G HA2 0.020 3.979 3.960 -0.001 0.000 0.212 177 G HA3 0.020 3.979 3.960 -0.001 0.000 0.212 177 G C 0.302 175.231 174.900 0.048 0.000 1.173 177 G CA -0.495 44.656 45.100 0.084 0.000 0.779 177 G HN 0.113 nan 8.290 nan 0.000 0.540 178 L N 0.570 121.816 121.223 0.039 0.000 2.506 178 L HA 0.186 4.525 4.340 -0.001 0.000 0.281 178 L C -0.108 176.783 176.870 0.034 0.000 1.228 178 L CA -0.299 54.566 54.840 0.042 0.000 0.850 178 L CB 0.669 42.754 42.059 0.045 0.000 1.110 178 L HN -0.006 nan 8.230 nan 0.000 0.496 179 N N 4.373 123.106 118.700 0.055 0.000 2.609 179 N HA 0.064 4.803 4.740 -0.001 0.000 0.234 179 N C 0.644 176.184 175.510 0.050 0.000 1.001 179 N CA -0.294 52.803 53.050 0.079 0.000 0.926 179 N CB 0.994 39.529 38.487 0.080 0.000 1.130 179 N HN 0.768 nan 8.380 nan 0.000 0.510 180 I N 3.675 124.242 120.570 -0.005 0.000 2.493 180 I HA -0.083 4.087 4.170 -0.001 0.000 0.254 180 I C 1.166 177.156 176.117 -0.212 0.000 1.160 180 I CA 1.165 62.392 61.300 -0.120 0.000 1.445 180 I CB -0.175 37.723 38.000 -0.170 0.000 1.086 180 I HN 0.416 nan 8.210 nan 0.000 0.433 181 F N 0.708 120.569 119.950 -0.148 0.000 2.134 181 F HA -0.223 4.303 4.527 -0.002 0.000 0.299 181 F C 2.345 178.013 175.800 -0.219 0.000 1.097 181 F CA 1.458 59.327 58.000 -0.219 0.000 1.264 181 F CB -0.927 37.902 39.000 -0.285 0.000 1.001 181 F HN 0.163 nan 8.300 nan 0.000 0.479 182 N N 0.233 118.927 118.700 -0.011 0.000 2.188 182 N HA -0.114 4.625 4.740 -0.001 0.000 0.184 182 N C 2.151 177.546 175.510 -0.192 0.000 1.018 182 N CA 1.165 54.111 53.050 -0.175 0.000 0.858 182 N CB -0.773 37.703 38.487 -0.019 0.000 0.989 182 N HN 0.109 nan 8.380 nan 0.000 0.426 183 V N 1.940 121.837 119.914 -0.029 0.000 2.287 183 V HA -0.241 3.878 4.120 -0.001 0.000 0.248 183 V C 2.491 178.559 176.094 -0.044 0.000 1.053 183 V CA 1.934 64.251 62.300 0.027 0.000 1.027 183 V CB -1.053 30.780 31.823 0.018 0.000 0.646 183 V HN 0.299 nan 8.190 nan 0.000 0.447 184 A N 0.414 123.170 122.820 -0.107 0.000 1.940 184 A HA -0.132 4.187 4.320 -0.001 0.000 0.219 184 A C 2.389 179.887 177.584 -0.143 0.000 1.176 184 A CA 2.026 53.994 52.037 -0.116 0.000 0.631 184 A CB -1.163 17.751 19.000 -0.144 0.000 0.814 184 A HN 0.564 nan 8.150 nan 0.000 0.446 185 G N -2.137 106.512 108.800 -0.252 0.000 2.422 185 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.218 185 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.218 185 G C 1.072 175.760 174.900 -0.354 0.000 1.140 185 G CA 0.925 45.809 45.100 -0.360 0.000 0.775 185 G HN 0.561 nan 8.290 nan 0.000 0.545 186 Y N 0.849 121.097 120.300 -0.087 0.000 2.493 186 Y HA 0.277 4.826 4.550 -0.001 0.000 0.275 186 Y C 1.689 177.524 175.900 -0.108 0.000 1.183 186 Y CA -0.392 57.651 58.100 -0.095 0.000 1.258 186 Y CB 0.191 38.637 38.460 -0.024 0.000 1.108 186 Y HN 0.225 nan 8.280 nan 0.000 0.521 187 S N -2.093 113.606 115.700 -0.003 0.000 2.941 187 S HA 0.162 4.632 4.470 -0.001 0.000 0.251 187 S C -0.361 174.268 174.600 0.048 0.000 1.029 187 S CA -0.398 57.814 58.200 0.021 0.000 1.062 187 S CB -0.636 62.596 63.200 0.054 0.000 0.977 187 S HN 0.432 nan 8.310 nan 0.000 0.552 188 H N 1.895 120.977 119.070 0.021 0.000 2.713 188 H HA -0.164 4.391 4.556 -0.001 0.000 0.311 188 H C 0.486 175.804 175.328 -0.018 0.000 1.175 188 H CA 1.093 57.141 56.048 0.001 0.000 1.143 188 H CB -1.879 27.886 29.762 0.006 0.000 1.434 188 H HN 0.798 nan 8.280 nan 0.000 0.418 189 N N -0.045 118.674 118.700 0.032 0.000 2.738 189 N HA -0.192 4.547 4.740 -0.001 0.000 0.249 189 N C -0.575 174.930 175.510 -0.008 0.000 1.047 189 N CA 0.862 53.908 53.050 -0.005 0.000 0.707 189 N CB -0.209 38.278 38.487 0.001 0.000 0.937 189 N HN 0.402 nan 8.380 nan 0.000 0.545 190 R N 0.013 120.510 120.500 -0.006 0.000 2.782 190 R HA 0.246 4.585 4.340 -0.001 0.000 0.293 190 R C -1.831 174.448 176.300 -0.036 0.000 1.333 190 R CA -1.063 55.025 56.100 -0.020 0.000 1.479 190 R CB 0.827 31.131 30.300 0.005 0.000 1.306 190 R HN 0.325 nan 8.270 nan 0.000 0.654 191 P HA -0.141 nan 4.420 nan 0.000 0.219 191 P C 1.314 178.564 177.300 -0.082 0.000 1.150 191 P CA 0.519 63.573 63.100 -0.076 0.000 0.814 191 P CB 0.507 32.132 31.700 -0.125 0.000 0.787 192 L N 0.293 121.441 121.223 -0.125 0.000 2.027 192 L HA -0.058 4.281 4.340 -0.001 0.000 0.206 192 L C 2.322 179.146 176.870 -0.077 0.000 1.074 192 L CA 2.280 57.036 54.840 -0.141 0.000 0.745 192 L CB -1.686 40.234 42.059 -0.233 0.000 0.898 192 L HN -0.097 nan 8.230 nan 0.000 0.433 193 T N -1.339 113.169 114.554 -0.076 0.000 2.708 193 T HA -0.253 4.096 4.350 -0.001 0.000 0.266 193 T C 2.056 176.789 174.700 0.056 0.000 1.037 193 T CA 1.544 63.610 62.100 -0.056 0.000 1.146 193 T CB -0.898 67.921 68.868 -0.083 0.000 0.865 193 T HN 0.626 nan 8.240 nan 0.000 0.435 194 C N 0.871 120.206 119.300 0.058 0.000 2.436 194 C HA -0.025 4.435 4.460 -0.001 0.000 0.277 194 C C 2.535 177.613 174.990 0.146 0.000 1.241 194 C CA 0.378 59.469 59.018 0.122 0.000 1.721 194 C CB -1.326 26.464 27.740 0.083 0.000 2.043 194 C HN 0.507 nan 8.230 nan 0.000 0.472 195 I N 0.702 121.322 120.570 0.084 0.000 2.315 195 I HA -0.117 4.053 4.170 -0.001 0.000 0.248 195 I C 2.376 178.571 176.117 0.130 0.000 1.117 195 I CA 1.673 63.019 61.300 0.078 0.000 1.404 195 I CB -0.401 37.614 38.000 0.025 0.000 1.071 195 I HN 0.279 nan 8.210 nan 0.000 0.419 196 M N -1.081 118.620 119.600 0.168 0.000 2.117 196 M HA -0.254 4.225 4.480 -0.001 0.000 0.262 196 M C 2.344 178.907 176.300 0.437 0.000 1.065 196 M CA 1.755 57.229 55.300 0.290 0.000 1.114 196 M CB -1.479 31.248 32.600 0.211 0.000 1.361 196 M HN 0.305 nan 8.290 nan 0.000 0.408 197 Y N 1.101 121.577 120.300 0.294 0.000 2.145 197 Y HA -0.165 4.384 4.550 -0.001 0.000 0.286 197 Y C 2.429 178.389 175.900 0.101 0.000 1.145 197 Y CA 1.621 59.855 58.100 0.224 0.000 1.148 197 Y CB -0.768 37.816 38.460 0.208 0.000 0.981 197 Y HN 0.213 nan 8.280 nan 0.000 0.507 198 A N 0.248 123.131 122.820 0.104 0.000 1.877 198 A HA -0.187 4.133 4.320 -0.001 0.000 0.216 198 A C 2.409 179.960 177.584 -0.055 0.000 1.186 198 A CA 2.026 54.041 52.037 -0.036 0.000 0.620 198 A CB -1.172 17.838 19.000 0.017 0.000 0.822 198 A HN 0.513 nan 8.150 nan 0.000 0.443 199 I N -1.885 118.673 120.570 -0.020 0.000 2.127 199 I HA -0.264 3.905 4.170 -0.001 0.000 0.241 199 I C 2.267 178.362 176.117 -0.037 0.000 1.075 199 I CA 1.491 62.690 61.300 -0.169 0.000 1.334 199 I CB -0.418 37.510 38.000 -0.121 0.000 1.040 199 I HN 0.283 nan 8.210 nan 0.000 0.405 200 F N 1.026 120.892 119.950 -0.140 0.000 2.216 200 F HA -0.220 4.306 4.527 -0.001 0.000 0.300 200 F C 2.652 178.333 175.800 -0.199 0.000 1.085 200 F CA 1.421 59.315 58.000 -0.177 0.000 1.326 200 F CB -0.580 38.179 39.000 -0.401 0.000 1.027 200 F HN 0.140 nan 8.300 nan 0.000 0.497 201 Q N -0.706 119.041 119.800 -0.088 0.000 2.096 201 Q HA -0.188 4.151 4.340 -0.001 0.000 0.197 201 Q C 2.093 178.035 176.000 -0.098 0.000 0.964 201 Q CA 1.297 57.008 55.803 -0.154 0.000 0.838 201 Q CB -0.212 28.350 28.738 -0.293 0.000 0.906 201 Q HN 0.285 nan 8.270 nan 0.000 0.444 202 E N 1.435 121.586 120.200 -0.081 0.000 2.077 202 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 202 E C 1.379 177.973 176.600 -0.009 0.000 0.989 202 E CA 1.361 57.743 56.400 -0.030 0.000 0.800 202 E CB 0.102 29.799 29.700 -0.006 0.000 0.746 202 E HN 0.125 nan 8.360 nan 0.000 0.452 203 R N -0.129 120.349 120.500 -0.037 0.000 2.317 203 R HA 0.054 4.393 4.340 -0.001 0.000 0.208 203 R C 0.094 176.356 176.300 -0.063 0.000 0.914 203 R CA 0.642 56.724 56.100 -0.030 0.000 1.060 203 R CB 0.162 30.433 30.300 -0.049 0.000 1.015 203 R HN 0.118 nan 8.270 nan 0.000 0.498 204 D N 0.094 120.452 120.400 -0.071 0.000 2.911 204 D HA -0.189 4.450 4.640 -0.001 0.000 0.227 204 D C 0.499 176.751 176.300 -0.079 0.000 1.164 204 D CA 0.496 54.454 54.000 -0.069 0.000 0.782 204 D CB -1.036 39.728 40.800 -0.060 0.000 1.094 204 D HN 0.255 nan 8.370 nan 0.000 0.425 205 L N -0.419 120.739 121.223 -0.107 0.000 2.141 205 L HA -0.104 4.235 4.340 -0.001 0.000 0.209 205 L C 2.592 179.533 176.870 0.120 0.000 1.094 205 L CA 0.664 55.469 54.840 -0.059 0.000 0.763 205 L CB -0.288 41.499 42.059 -0.453 0.000 0.908 205 L HN 0.264 nan 8.230 nan 0.000 0.437 206 L N -0.094 121.194 121.223 0.108 0.000 2.083 206 L HA -0.234 4.105 4.340 -0.001 0.000 0.209 206 L C 2.705 179.624 176.870 0.083 0.000 1.083 206 L CA 1.422 56.339 54.840 0.128 0.000 0.752 206 L CB -0.474 41.615 42.059 0.050 0.000 0.899 206 L HN 0.291 nan 8.230 nan 0.000 0.433 207 K N -0.276 120.134 120.400 0.017 0.000 2.044 207 K HA -0.113 4.206 4.320 -0.001 0.000 0.204 207 K C 2.058 178.619 176.600 -0.064 0.000 1.049 207 K CA 1.563 57.841 56.287 -0.015 0.000 0.945 207 K CB 0.016 32.495 32.500 -0.035 0.000 0.724 207 K HN 0.120 nan 8.250 nan 0.000 0.440 208 T N 0.595 115.060 114.554 -0.150 0.000 2.665 208 T HA -0.140 4.210 4.350 -0.001 0.000 0.268 208 T C 0.962 175.369 174.700 -0.488 0.000 1.035 208 T CA 1.463 63.338 62.100 -0.375 0.000 1.151 208 T CB -0.195 68.324 68.868 -0.581 0.000 0.862 208 T HN 0.164 nan 8.240 nan 0.000 0.438 209 F N 0.997 120.972 119.950 0.041 0.000 2.639 209 F HA 0.405 4.931 4.527 -0.001 0.000 0.300 209 F C 0.644 176.492 175.800 0.081 0.000 1.109 209 F CA -0.749 57.294 58.000 0.073 0.000 1.335 209 F CB -0.427 38.645 39.000 0.120 0.000 1.014 209 F HN -0.080 nan 8.300 nan 0.000 0.537 210 R N 0.999 121.590 120.500 0.151 0.000 3.127 210 R HA -0.190 4.149 4.340 -0.001 0.000 0.247 210 R C -0.945 175.440 176.300 0.141 0.000 0.896 210 R CA 0.370 56.540 56.100 0.116 0.000 0.624 210 R CB -2.483 27.872 30.300 0.092 0.000 1.154 210 R HN 0.327 nan 8.270 nan 0.000 0.474 211 I N 0.792 121.455 120.570 0.156 0.000 2.389 211 I HA 0.163 4.332 4.170 -0.001 0.000 0.288 211 I C 0.961 177.151 176.117 0.123 0.000 0.999 211 I CA -0.752 60.639 61.300 0.152 0.000 1.129 211 I CB 1.931 40.061 38.000 0.216 0.000 1.288 211 I HN 0.300 nan 8.210 nan 0.000 0.444 212 S N 3.585 119.343 115.700 0.097 0.000 2.585 212 S HA 0.189 4.658 4.470 -0.001 0.000 0.273 212 S C 1.055 175.727 174.600 0.122 0.000 1.339 212 S CA -0.487 57.763 58.200 0.083 0.000 1.028 212 S CB 1.613 64.839 63.200 0.044 0.000 0.906 212 S HN 0.611 nan 8.310 nan 0.000 0.528 213 S N 1.269 117.044 115.700 0.125 0.000 2.370 213 S HA -0.155 4.314 4.470 -0.001 0.000 0.226 213 S C 1.595 176.253 174.600 0.098 0.000 1.033 213 S CA 1.392 59.690 58.200 0.162 0.000 1.011 213 S CB -0.695 62.609 63.200 0.173 0.000 0.852 213 S HN 0.902 nan 8.310 nan 0.000 0.457 214 D N 0.840 121.270 120.400 0.050 0.000 2.106 214 D HA -0.130 4.510 4.640 -0.001 0.000 0.191 214 D C 1.816 178.131 176.300 0.025 0.000 0.997 214 D CA 1.631 55.637 54.000 0.010 0.000 0.834 214 D CB -0.203 40.581 40.800 -0.027 0.000 0.956 214 D HN 0.336 nan 8.370 nan 0.000 0.448 215 T N 0.111 114.693 114.554 0.046 0.000 2.746 215 T HA -0.152 4.197 4.350 -0.001 0.000 0.267 215 T C 1.711 176.460 174.700 0.082 0.000 1.039 215 T CA 0.890 63.027 62.100 0.061 0.000 1.142 215 T CB -0.577 68.322 68.868 0.051 0.000 0.866 215 T HN 0.172 nan 8.240 nan 0.000 0.444 216 F N 1.803 121.732 119.950 -0.035 0.000 2.102 216 F HA -0.089 4.437 4.527 -0.001 0.000 0.298 216 F C 1.976 177.732 175.800 -0.073 0.000 1.105 216 F CA 1.014 58.978 58.000 -0.060 0.000 1.239 216 F CB -0.303 38.660 39.000 -0.062 0.000 0.991 216 F HN 0.010 nan 8.300 nan 0.000 0.474 217 I N -0.069 120.475 120.570 -0.044 0.000 2.226 217 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 217 I C 2.320 178.340 176.117 -0.162 0.000 1.100 217 I CA 1.624 62.815 61.300 -0.181 0.000 1.374 217 I CB -1.932 35.958 38.000 -0.185 0.000 1.057 217 I HN 0.170 nan 8.210 nan 0.000 0.413 218 T N 0.312 114.820 114.554 -0.075 0.000 2.746 218 T HA -0.227 4.122 4.350 -0.001 0.000 0.267 218 T C 1.868 176.525 174.700 -0.072 0.000 1.039 218 T CA 1.424 63.500 62.100 -0.040 0.000 1.142 218 T CB -0.494 68.401 68.868 0.044 0.000 0.866 218 T HN 0.313 nan 8.240 nan 0.000 0.444 219 Y N 1.498 121.688 120.300 -0.184 0.000 2.163 219 Y HA -0.120 4.429 4.550 -0.001 0.000 0.288 219 Y C 2.256 178.004 175.900 -0.254 0.000 1.136 219 Y CA 1.204 59.178 58.100 -0.210 0.000 1.147 219 Y CB -0.346 37.954 38.460 -0.267 0.000 0.987 219 Y HN 0.005 nan 8.280 nan 0.000 0.509 220 M N -0.437 118.883 119.600 -0.467 0.000 2.086 220 M HA -0.245 4.235 4.480 -0.001 0.000 0.261 220 M C 2.059 178.151 176.300 -0.346 0.000 1.067 220 M CA 1.562 56.562 55.300 -0.499 0.000 1.116 220 M CB -1.087 31.191 32.600 -0.537 0.000 1.348 220 M HN 0.379 nan 8.290 nan 0.000 0.407 221 M N -0.744 118.705 119.600 -0.250 0.000 2.213 221 M HA -0.121 4.358 4.480 -0.001 0.000 0.263 221 M C 2.000 178.219 176.300 -0.134 0.000 1.062 221 M CA 1.427 56.634 55.300 -0.155 0.000 1.105 221 M CB -1.630 30.903 32.600 -0.111 0.000 1.385 221 M HN 0.271 nan 8.290 nan 0.000 0.417 222 T N 1.144 115.583 114.554 -0.191 0.000 2.812 222 T HA -0.072 4.277 4.350 -0.001 0.000 0.264 222 T C 1.838 176.464 174.700 -0.124 0.000 1.042 222 T CA 0.857 62.880 62.100 -0.128 0.000 1.140 222 T CB -0.242 68.524 68.868 -0.170 0.000 0.870 222 T HN 0.240 nan 8.240 nan 0.000 0.445 223 L N 1.520 122.511 121.223 -0.387 0.000 1.994 223 L HA -0.015 4.324 4.340 -0.001 0.000 0.208 223 L C 2.472 179.346 176.870 0.007 0.000 1.071 223 L CA 2.003 56.650 54.840 -0.322 0.000 0.745 223 L CB -0.605 41.122 42.059 -0.553 0.000 0.892 223 L HN 0.244 nan 8.230 nan 0.000 0.431 224 E N -0.893 119.291 120.200 -0.027 0.000 2.118 224 E HA -0.289 4.060 4.350 -0.001 0.000 0.195 224 E C 1.796 178.474 176.600 0.129 0.000 0.992 224 E CA 1.552 57.991 56.400 0.065 0.000 0.804 224 E CB -0.205 29.459 29.700 -0.059 0.000 0.741 224 E HN 0.552 nan 8.360 nan 0.000 0.458 225 D N -0.895 119.548 120.400 0.072 0.000 2.310 225 D HA -0.116 4.524 4.640 -0.001 0.000 0.212 225 D C 0.793 177.098 176.300 0.008 0.000 0.965 225 D CA 0.788 54.810 54.000 0.037 0.000 0.879 225 D CB 0.059 40.861 40.800 0.004 0.000 0.921 225 D HN 0.352 nan 8.370 nan 0.000 0.510 226 H N -1.831 117.254 119.070 0.025 0.000 2.539 226 H HA 0.121 4.676 4.556 -0.001 0.000 0.269 226 H C -0.496 174.841 175.328 0.014 0.000 0.980 226 H CA 0.015 56.069 56.048 0.010 0.000 1.152 226 H CB 0.020 29.733 29.762 -0.083 0.000 1.407 226 H HN 0.065 nan 8.280 nan 0.000 0.564 227 Y N 0.838 121.207 120.300 0.115 0.000 2.326 227 Y HA 0.139 4.688 4.550 -0.001 0.000 0.337 227 Y C 0.393 176.403 175.900 0.183 0.000 1.023 227 Y CA -0.563 57.589 58.100 0.087 0.000 1.143 227 Y CB 0.432 38.894 38.460 0.002 0.000 1.183 227 Y HN 0.251 nan 8.280 nan 0.000 0.485 228 H N 1.772 120.925 119.070 0.138 0.000 2.955 228 H HA 0.025 4.580 4.556 -0.002 0.000 0.290 228 H C 0.981 176.361 175.328 0.086 0.000 1.047 228 H CA 0.136 56.236 56.048 0.087 0.000 1.484 228 H CB 0.953 30.766 29.762 0.085 0.000 1.501 228 H HN 0.818 nan 8.280 nan 0.000 0.521 229 S N 1.935 117.730 115.700 0.158 0.000 2.447 229 S HA -0.181 4.288 4.470 -0.001 0.000 0.233 229 S C 1.333 175.983 174.600 0.084 0.000 1.006 229 S CA 1.027 59.282 58.200 0.092 0.000 0.957 229 S CB 0.030 63.257 63.200 0.045 0.000 0.773 229 S HN 0.773 nan 8.310 nan 0.000 0.507 230 D N 1.087 121.545 120.400 0.097 0.000 2.349 230 D HA 0.074 4.713 4.640 -0.001 0.000 0.224 230 D C 0.171 176.535 176.300 0.108 0.000 1.029 230 D CA -0.116 53.932 54.000 0.080 0.000 0.879 230 D CB -0.339 40.493 40.800 0.053 0.000 0.906 230 D HN 0.310 nan 8.370 nan 0.000 0.528 231 V N 1.327 121.329 119.914 0.147 0.000 2.406 231 V HA 0.396 4.515 4.120 -0.001 0.000 0.272 231 V C 1.569 177.719 176.094 0.094 0.000 1.043 231 V CA -0.182 62.201 62.300 0.138 0.000 0.915 231 V CB 0.981 32.906 31.823 0.171 0.000 0.988 231 V HN 0.215 nan 8.190 nan 0.000 0.466 232 A N 4.499 127.365 122.820 0.078 0.000 1.908 232 A HA -0.215 4.104 4.320 -0.001 0.000 0.218 232 A C 1.806 179.435 177.584 0.075 0.000 1.181 232 A CA 2.253 54.327 52.037 0.061 0.000 0.627 232 A CB -0.379 18.645 19.000 0.041 0.000 0.818 232 A HN 0.937 nan 8.150 nan 0.000 0.445 233 Y N -1.240 118.986 120.300 -0.123 0.000 2.447 233 Y HA 0.201 4.750 4.550 -0.001 0.000 0.286 233 Y C 0.992 176.701 175.900 -0.319 0.000 1.153 233 Y CA 0.561 58.513 58.100 -0.247 0.000 1.241 233 Y CB 0.145 38.309 38.460 -0.494 0.000 1.284 233 Y HN 0.372 nan 8.280 nan 0.000 0.520 234 H N 2.050 121.076 119.070 -0.074 0.000 3.319 234 H HA 0.155 4.710 4.556 -0.002 0.000 0.213 234 H C -0.722 174.623 175.328 0.028 0.000 1.782 234 H CA -0.049 55.902 56.048 -0.161 0.000 1.339 234 H CB -1.120 28.369 29.762 -0.454 0.000 1.651 234 H HN 0.401 nan 8.280 nan 0.000 0.622 235 N N -1.725 117.016 118.700 0.068 0.000 2.741 235 N HA 0.095 4.834 4.740 -0.001 0.000 0.310 235 N C 1.196 176.635 175.510 -0.118 0.000 1.295 235 N CA -0.346 52.779 53.050 0.124 0.000 0.893 235 N CB 0.479 39.000 38.487 0.057 0.000 1.247 235 N HN 0.053 nan 8.380 nan 0.000 0.596 236 S N -0.818 114.742 115.700 -0.233 0.000 2.420 236 S HA -0.196 4.273 4.470 -0.001 0.000 0.237 236 S C 1.565 175.926 174.600 -0.398 0.000 1.023 236 S CA 0.802 58.666 58.200 -0.561 0.000 0.991 236 S CB -0.594 62.420 63.200 -0.309 0.000 0.792 236 S HN 0.491 nan 8.310 nan 0.000 0.488 237 L N 1.642 122.725 121.223 -0.234 0.000 2.083 237 L HA -0.037 4.303 4.340 -0.001 0.000 0.209 237 L C 2.483 179.274 176.870 -0.132 0.000 1.083 237 L CA 2.291 57.018 54.840 -0.189 0.000 0.752 237 L CB -1.002 40.942 42.059 -0.191 0.000 0.899 237 L HN 0.566 nan 8.230 nan 0.000 0.433 238 H N -0.640 118.252 119.070 -0.298 0.000 2.357 238 H HA -0.038 4.517 4.556 -0.001 0.000 0.301 238 H C 2.038 177.164 175.328 -0.337 0.000 1.082 238 H CA 1.646 57.409 56.048 -0.475 0.000 1.342 238 H CB -0.174 29.177 29.762 -0.684 0.000 1.389 238 H HN 0.355 nan 8.280 nan 0.000 0.511 239 A N 1.056 123.570 122.820 -0.511 0.000 1.908 239 A HA -0.090 4.229 4.320 -0.001 0.000 0.218 239 A C 2.654 180.026 177.584 -0.354 0.000 1.181 239 A CA 1.971 53.714 52.037 -0.490 0.000 0.627 239 A CB -1.438 17.067 19.000 -0.825 0.000 0.818 239 A HN 0.643 nan 8.150 nan 0.000 0.445 240 A N -0.207 122.419 122.820 -0.323 0.000 1.933 240 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 240 A C 1.843 179.316 177.584 -0.184 0.000 1.175 240 A CA 2.176 54.090 52.037 -0.206 0.000 0.628 240 A CB -0.661 18.233 19.000 -0.177 0.000 0.814 240 A HN 0.565 nan 8.150 nan 0.000 0.444 241 D N -0.433 119.826 120.400 -0.236 0.000 2.097 241 D HA -0.120 4.519 4.640 -0.001 0.000 0.195 241 D C 1.784 177.911 176.300 -0.289 0.000 0.989 241 D CA 1.660 55.517 54.000 -0.239 0.000 0.827 241 D CB -0.117 40.508 40.800 -0.293 0.000 0.966 241 D HN 0.143 nan 8.370 nan 0.000 0.456 242 V N 0.734 120.421 119.914 -0.379 0.000 2.427 242 V HA -0.160 3.959 4.120 -0.001 0.000 0.248 242 V C 2.567 178.543 176.094 -0.196 0.000 1.051 242 V CA 1.622 63.718 62.300 -0.339 0.000 1.048 242 V CB -0.934 30.594 31.823 -0.493 0.000 0.666 242 V HN 0.334 nan 8.190 nan 0.000 0.456 243 A N -0.610 122.121 122.820 -0.149 0.000 1.858 243 A HA -0.281 4.038 4.320 -0.001 0.000 0.216 243 A C 2.275 179.878 177.584 0.032 0.000 1.190 243 A CA 1.988 54.003 52.037 -0.036 0.000 0.617 243 A CB -0.601 18.390 19.000 -0.015 0.000 0.827 243 A HN 0.479 nan 8.150 nan 0.000 0.443 244 Q N 0.139 119.942 119.800 0.004 0.000 2.119 244 Q HA -0.117 4.222 4.340 -0.001 0.000 0.201 244 Q C 2.209 178.260 176.000 0.086 0.000 0.972 244 Q CA 1.904 57.752 55.803 0.075 0.000 0.847 244 Q CB -0.250 28.498 28.738 0.017 0.000 0.903 244 Q HN 0.596 nan 8.270 nan 0.000 0.433 245 S N -0.137 115.539 115.700 -0.040 0.000 2.383 245 S HA -0.078 4.391 4.470 -0.001 0.000 0.227 245 S C 1.940 176.641 174.600 0.169 0.000 1.026 245 S CA 1.477 59.658 58.200 -0.031 0.000 0.981 245 S CB -0.251 62.816 63.200 -0.221 0.000 0.818 245 S HN 0.447 nan 8.310 nan 0.000 0.472 246 T N 0.769 115.372 114.554 0.081 0.000 2.821 246 T HA -0.135 4.214 4.350 -0.001 0.000 0.267 246 T C 1.727 176.514 174.700 0.144 0.000 1.046 246 T CA 1.661 63.806 62.100 0.075 0.000 1.139 246 T CB -0.442 68.435 68.868 0.015 0.000 0.871 246 T HN 0.571 nan 8.240 nan 0.000 0.454 247 H N 1.091 120.212 119.070 0.085 0.000 2.387 247 H HA -0.034 4.521 4.556 -0.001 0.000 0.299 247 H C 1.899 177.309 175.328 0.137 0.000 1.099 247 H CA 1.438 57.546 56.048 0.100 0.000 1.315 247 H CB -0.594 29.225 29.762 0.096 0.000 1.380 247 H HN 0.171 nan 8.280 nan 0.000 0.513 248 V N 0.431 120.340 119.914 -0.008 0.000 2.407 248 V HA -0.164 3.956 4.120 -0.001 0.000 0.245 248 V C 2.740 178.894 176.094 0.100 0.000 1.041 248 V CA 1.510 63.816 62.300 0.009 0.000 1.040 248 V CB -0.564 31.439 31.823 0.299 0.000 0.671 248 V HN 0.375 nan 8.190 nan 0.000 0.455 249 L N -0.528 120.810 121.223 0.191 0.000 2.131 249 L HA -0.167 4.172 4.340 -0.001 0.000 0.210 249 L C 2.331 179.326 176.870 0.208 0.000 1.092 249 L CA 1.313 56.265 54.840 0.187 0.000 0.759 249 L CB -0.500 41.626 42.059 0.111 0.000 0.903 249 L HN 0.315 nan 8.230 nan 0.000 0.435 250 L N -1.133 120.178 121.223 0.147 0.000 2.275 250 L HA -0.132 4.207 4.340 -0.001 0.000 0.215 250 L C 1.987 178.962 176.870 0.175 0.000 1.119 250 L CA 0.732 55.679 54.840 0.178 0.000 0.790 250 L CB -0.209 41.925 42.059 0.126 0.000 0.919 250 L HN 0.133 nan 8.230 nan 0.000 0.443 251 S N -1.600 114.154 115.700 0.090 0.000 2.597 251 S HA 0.000 4.470 4.470 -0.001 0.000 0.224 251 S C 0.815 175.458 174.600 0.071 0.000 0.955 251 S CA -0.067 58.170 58.200 0.062 0.000 0.933 251 S CB -0.123 63.068 63.200 -0.014 0.000 0.788 251 S HN 0.309 nan 8.310 nan 0.000 0.488 252 T N 3.571 118.195 114.554 0.116 0.000 2.829 252 T HA 0.102 4.451 4.350 -0.001 0.000 0.293 252 T C -1.667 173.066 174.700 0.056 0.000 0.970 252 T CA -1.419 60.740 62.100 0.099 0.000 1.168 252 T CB 0.583 69.556 68.868 0.175 0.000 0.911 252 T HN 0.017 nan 8.240 nan 0.000 0.535 253 P HA -0.182 nan 4.420 nan 0.000 0.218 253 P C 1.226 178.513 177.300 -0.021 0.000 1.154 253 P CA 1.535 64.635 63.100 0.001 0.000 0.872 253 P CB 0.019 31.715 31.700 -0.007 0.000 0.790 254 A N -1.489 121.308 122.820 -0.038 0.000 2.067 254 A HA -0.076 4.243 4.320 -0.001 0.000 0.219 254 A C 1.821 179.348 177.584 -0.095 0.000 1.158 254 A CA 1.120 53.110 52.037 -0.078 0.000 0.661 254 A CB -1.178 17.752 19.000 -0.117 0.000 0.801 254 A HN 0.191 nan 8.150 nan 0.000 0.452 255 L N 0.054 121.242 121.223 -0.058 0.000 2.818 255 L HA 0.133 4.472 4.340 -0.001 0.000 0.243 255 L C 0.210 177.034 176.870 -0.077 0.000 1.185 255 L CA -0.393 54.393 54.840 -0.091 0.000 0.988 255 L CB 0.070 42.156 42.059 0.045 0.000 1.292 255 L HN 0.317 nan 8.230 nan 0.000 0.519 256 D N 1.425 121.797 120.400 -0.046 0.000 2.455 256 D HA 0.064 4.703 4.640 -0.001 0.000 0.241 256 D C 1.027 177.294 176.300 -0.054 0.000 1.138 256 D CA 0.965 54.950 54.000 -0.024 0.000 0.877 256 D CB 1.236 42.027 40.800 -0.015 0.000 1.187 256 D HN 0.243 nan 8.370 nan 0.000 0.451 257 A N 2.663 125.468 122.820 -0.025 0.000 2.816 257 A HA -0.217 4.102 4.320 -0.001 0.000 0.270 257 A C 1.389 178.922 177.584 -0.086 0.000 1.413 257 A CA 1.239 53.258 52.037 -0.031 0.000 0.866 257 A CB -1.745 17.238 19.000 -0.029 0.000 1.032 257 A HN 0.442 nan 8.150 nan 0.000 0.642 258 V N -1.987 117.814 119.914 -0.188 0.000 2.685 258 V HA 0.169 4.288 4.120 -0.001 0.000 0.244 258 V C 1.082 176.950 176.094 -0.377 0.000 1.054 258 V CA 1.475 63.549 62.300 -0.376 0.000 1.076 258 V CB -0.331 31.083 31.823 -0.683 0.000 0.725 258 V HN 0.511 nan 8.190 nan 0.000 0.467 259 F N 1.142 121.121 119.950 0.048 0.000 2.397 259 F HA 0.500 5.026 4.527 -0.001 0.000 0.331 259 F C 0.998 176.839 175.800 0.068 0.000 1.090 259 F CA -1.059 56.980 58.000 0.066 0.000 1.065 259 F CB 0.749 39.795 39.000 0.078 0.000 1.184 259 F HN -0.028 nan 8.300 nan 0.000 0.499 260 T N -2.178 112.553 114.554 0.294 0.000 2.816 260 T HA 0.140 4.489 4.350 -0.001 0.000 0.282 260 T C 0.830 175.653 174.700 0.206 0.000 0.993 260 T CA -0.720 61.497 62.100 0.195 0.000 0.994 260 T CB 0.840 69.807 68.868 0.165 0.000 1.025 260 T HN 0.521 nan 8.240 nan 0.000 0.529 261 D N -0.017 120.497 120.400 0.191 0.000 2.144 261 D HA -0.082 4.557 4.640 -0.001 0.000 0.199 261 D C 1.889 178.427 176.300 0.396 0.000 0.984 261 D CA 0.790 54.947 54.000 0.262 0.000 0.834 261 D CB -0.136 40.770 40.800 0.178 0.000 0.955 261 D HN 0.411 nan 8.370 nan 0.000 0.465 262 L N 1.427 122.850 121.223 0.332 0.000 2.093 262 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 262 L C 1.935 178.827 176.870 0.037 0.000 1.085 262 L CA 1.643 56.561 54.840 0.130 0.000 0.755 262 L CB -0.310 41.800 42.059 0.085 0.000 0.904 262 L HN -0.069 nan 8.230 nan 0.000 0.435 263 E N -0.503 119.759 120.200 0.103 0.000 2.106 263 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 263 E C 2.262 178.863 176.600 0.001 0.000 0.984 263 E CA 1.475 57.915 56.400 0.067 0.000 0.806 263 E CB -0.176 29.614 29.700 0.149 0.000 0.750 263 E HN 0.550 nan 8.360 nan 0.000 0.458 264 I N 0.765 121.367 120.570 0.053 0.000 2.252 264 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 264 I C 2.443 178.578 176.117 0.029 0.000 1.102 264 I CA 0.532 61.854 61.300 0.036 0.000 1.385 264 I CB -0.113 37.945 38.000 0.098 0.000 1.064 264 I HN 0.131 nan 8.210 nan 0.000 0.414 265 L N 1.184 122.415 121.223 0.014 0.000 2.046 265 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 265 L C 2.555 179.474 176.870 0.083 0.000 1.077 265 L CA 2.118 56.939 54.840 -0.031 0.000 0.747 265 L CB -0.695 41.178 42.059 -0.310 0.000 0.896 265 L HN 0.185 nan 8.230 nan 0.000 0.432 266 A N -0.365 122.470 122.820 0.024 0.000 1.858 266 A HA -0.125 4.195 4.320 -0.001 0.000 0.216 266 A C 2.477 180.154 177.584 0.154 0.000 1.190 266 A CA 2.016 54.108 52.037 0.091 0.000 0.617 266 A CB -1.324 17.697 19.000 0.036 0.000 0.827 266 A HN 0.589 nan 8.150 nan 0.000 0.443 267 A N -0.005 122.854 122.820 0.064 0.000 1.865 267 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 267 A C 2.141 179.779 177.584 0.091 0.000 1.191 267 A CA 1.735 53.791 52.037 0.031 0.000 0.623 267 A CB -0.718 18.243 19.000 -0.065 0.000 0.826 267 A HN 0.516 nan 8.150 nan 0.000 0.444 268 I N -2.024 118.635 120.570 0.149 0.000 2.315 268 I HA -0.204 3.965 4.170 -0.001 0.000 0.248 268 I C 2.347 178.642 176.117 0.297 0.000 1.117 268 I CA 1.445 62.876 61.300 0.217 0.000 1.404 268 I CB -0.319 37.846 38.000 0.275 0.000 1.071 268 I HN 0.446 nan 8.210 nan 0.000 0.419 269 F N 1.864 121.949 119.950 0.226 0.000 2.146 269 F HA -0.148 4.378 4.527 -0.001 0.000 0.298 269 F C 2.463 178.338 175.800 0.126 0.000 1.096 269 F CA 1.206 59.345 58.000 0.232 0.000 1.275 269 F CB -0.345 38.831 39.000 0.293 0.000 1.008 269 F HN -0.013 nan 8.300 nan 0.000 0.480 270 A N 0.692 123.573 122.820 0.100 0.000 1.883 270 A HA -0.109 4.210 4.320 -0.001 0.000 0.217 270 A C 2.463 180.014 177.584 -0.055 0.000 1.186 270 A CA 2.035 54.059 52.037 -0.022 0.000 0.624 270 A CB -1.654 17.386 19.000 0.067 0.000 0.822 270 A HN 0.515 nan 8.150 nan 0.000 0.444 271 A N -0.184 122.618 122.820 -0.030 0.000 1.908 271 A HA 0.083 4.402 4.320 -0.001 0.000 0.218 271 A C 2.500 180.093 177.584 0.016 0.000 1.181 271 A CA 2.374 54.369 52.037 -0.071 0.000 0.627 271 A CB -1.048 17.904 19.000 -0.079 0.000 0.818 271 A HN 1.161 nan 8.150 nan 0.000 0.445 272 A N 0.086 122.885 122.820 -0.036 0.000 1.969 272 A HA 0.015 4.335 4.320 -0.001 0.000 0.218 272 A C 1.996 179.551 177.584 -0.050 0.000 1.169 272 A CA 1.460 53.459 52.037 -0.062 0.000 0.635 272 A CB -0.647 18.318 19.000 -0.059 0.000 0.810 272 A HN 1.072 nan 8.150 nan 0.000 0.445 273 I N -3.659 116.801 120.570 -0.183 0.000 3.956 273 I HA 0.086 4.255 4.170 -0.001 0.000 0.333 273 I C 1.896 177.934 176.117 -0.131 0.000 1.302 273 I CA 0.617 61.799 61.300 -0.196 0.000 1.122 273 I CB -0.505 37.203 38.000 -0.486 0.000 1.013 273 I HN 0.449 nan 8.210 nan 0.000 0.405 274 H N 1.063 120.052 119.070 -0.137 0.000 2.492 274 H HA -0.165 4.390 4.556 -0.001 0.000 0.296 274 H C 0.094 175.238 175.328 -0.308 0.000 1.095 274 H CA 1.754 57.730 56.048 -0.121 0.000 1.281 274 H CB -0.195 29.531 29.762 -0.060 0.000 1.374 274 H HN 0.431 nan 8.280 nan 0.000 0.545 275 D N 0.845 120.706 120.400 -0.898 0.000 2.582 275 D HA 0.107 4.746 4.640 -0.001 0.000 0.246 275 D C -0.078 175.675 176.300 -0.912 0.000 1.334 275 D CA -0.277 53.018 54.000 -1.176 0.000 0.805 275 D CB 0.849 41.360 40.800 -0.482 0.000 1.087 275 D HN 0.133 nan 8.370 nan 0.000 0.499 276 V N 1.538 120.916 119.914 -0.893 0.000 2.694 276 V HA -0.029 4.090 4.120 -0.001 0.000 0.306 276 V C 0.647 176.470 176.094 -0.451 0.000 1.054 276 V CA 0.861 62.437 62.300 -1.206 0.000 1.161 276 V CB 0.693 32.069 31.823 -0.746 0.000 0.916 276 V HN 0.384 nan 8.190 nan 0.000 0.490 277 D N 3.031 123.152 120.400 -0.464 0.000 2.870 277 D HA -0.221 4.418 4.640 -0.001 0.000 0.228 277 D C 0.055 176.253 176.300 -0.170 0.000 1.147 277 D CA 1.253 55.155 54.000 -0.163 0.000 0.757 277 D CB -1.474 39.380 40.800 0.091 0.000 1.091 277 D HN 0.904 nan 8.370 nan 0.000 0.429 278 H N 0.030 118.918 119.070 -0.304 0.000 2.848 278 H HA 0.159 4.714 4.556 -0.002 0.000 0.317 278 H C -1.438 173.691 175.328 -0.331 0.000 1.046 278 H CA -0.634 55.340 56.048 -0.122 0.000 1.470 278 H CB 1.324 31.045 29.762 -0.069 0.000 1.483 278 H HN 0.131 nan 8.280 nan 0.000 0.548 279 P HA 0.034 nan 4.420 nan 0.000 0.233 279 P C 0.644 178.064 177.300 0.199 0.000 1.167 279 P CA 1.404 64.557 63.100 0.088 0.000 0.770 279 P CB 0.600 32.314 31.700 0.023 0.000 0.837 280 G N -0.509 108.544 108.800 0.421 0.000 2.144 280 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.218 280 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.218 280 G C 0.018 174.997 174.900 0.132 0.000 0.988 280 G CA 0.009 45.264 45.100 0.259 0.000 0.659 280 G HN 0.579 nan 8.290 nan 0.000 0.522 281 V N -1.806 118.156 119.914 0.080 0.000 3.040 281 V HA 0.962 5.081 4.120 -0.001 0.000 0.312 281 V C 0.619 176.717 176.094 0.007 0.000 1.115 281 V CA -0.047 62.173 62.300 -0.134 0.000 0.998 281 V CB 1.482 32.942 31.823 -0.606 0.000 1.042 281 V HN 1.445 nan 8.190 nan 0.000 0.433 282 S N 1.422 117.129 115.700 0.013 0.000 2.634 282 S HA 0.271 4.741 4.470 -0.001 0.000 0.261 282 S C 0.756 175.394 174.600 0.063 0.000 1.271 282 S CA -0.005 58.224 58.200 0.048 0.000 0.985 282 S CB 0.460 63.677 63.200 0.029 0.000 0.968 282 S HN 0.820 nan 8.310 nan 0.000 0.568 283 N N 0.608 119.329 118.700 0.034 0.000 2.084 283 N HA -0.122 4.617 4.740 -0.001 0.000 0.190 283 N C 1.747 177.291 175.510 0.055 0.000 1.030 283 N CA 1.389 54.453 53.050 0.024 0.000 0.849 283 N CB -0.804 37.691 38.487 0.013 0.000 1.012 283 N HN 0.728 nan 8.380 nan 0.000 0.423 284 Q N 0.229 120.066 119.800 0.062 0.000 2.135 284 Q HA -0.059 4.280 4.340 -0.001 0.000 0.204 284 Q C 1.777 177.823 176.000 0.076 0.000 0.981 284 Q CA 1.111 56.947 55.803 0.054 0.000 0.856 284 Q CB -0.563 28.201 28.738 0.044 0.000 0.902 284 Q HN 0.395 nan 8.270 nan 0.000 0.425 285 F N -0.415 119.520 119.950 -0.025 0.000 2.186 285 F HA -0.100 4.427 4.527 -0.001 0.000 0.299 285 F C 1.476 177.263 175.800 -0.022 0.000 1.090 285 F CA 1.131 59.119 58.000 -0.020 0.000 1.307 285 F CB -0.042 38.950 39.000 -0.015 0.000 1.019 285 F HN 0.084 nan 8.300 nan 0.000 0.489 286 L N -0.286 121.057 121.223 0.199 0.000 2.093 286 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 286 L C 2.389 179.248 176.870 -0.018 0.000 1.085 286 L CA 1.142 56.035 54.840 0.089 0.000 0.755 286 L CB -0.614 41.482 42.059 0.062 0.000 0.904 286 L HN 0.172 nan 8.230 nan 0.000 0.435 287 I N -0.110 120.451 120.570 -0.016 0.000 2.202 287 I HA -0.248 3.921 4.170 -0.001 0.000 0.242 287 I C 2.163 178.236 176.117 -0.072 0.000 1.091 287 I CA 1.021 62.302 61.300 -0.032 0.000 1.368 287 I CB -0.395 37.598 38.000 -0.011 0.000 1.058 287 I HN 0.315 nan 8.210 nan 0.000 0.410 288 N N 0.541 119.174 118.700 -0.111 0.000 2.166 288 N HA -0.137 4.602 4.740 -0.001 0.000 0.186 288 N C 1.792 177.183 175.510 -0.199 0.000 1.019 288 N CA 2.006 54.967 53.050 -0.150 0.000 0.856 288 N CB -0.620 37.763 38.487 -0.174 0.000 0.993 288 N HN 0.455 nan 8.380 nan 0.000 0.426 289 T N -2.267 112.119 114.554 -0.281 0.000 3.148 289 T HA 0.051 4.400 4.350 -0.001 0.000 0.253 289 T C 0.561 175.181 174.700 -0.135 0.000 1.134 289 T CA 0.007 61.953 62.100 -0.257 0.000 1.051 289 T CB -0.368 68.283 68.868 -0.362 0.000 0.959 289 T HN 0.145 nan 8.240 nan 0.000 0.525 290 N N 1.614 120.251 118.700 -0.104 0.000 2.738 290 N HA -0.196 4.543 4.740 -0.001 0.000 0.249 290 N C -0.057 175.422 175.510 -0.051 0.000 1.047 290 N CA 0.662 53.673 53.050 -0.065 0.000 0.707 290 N CB -1.558 36.895 38.487 -0.058 0.000 0.937 290 N HN 0.846 nan 8.380 nan 0.000 0.545 291 S N -1.181 114.491 115.700 -0.046 0.000 2.593 291 S HA 0.123 4.592 4.470 -0.001 0.000 0.269 291 S C 1.272 175.850 174.600 -0.037 0.000 1.334 291 S CA 0.115 58.295 58.200 -0.032 0.000 1.015 291 S CB 1.581 64.772 63.200 -0.014 0.000 0.912 291 S HN 0.424 nan 8.310 nan 0.000 0.541 292 E N 1.019 121.195 120.200 -0.041 0.000 2.130 292 E HA -0.177 4.172 4.350 -0.001 0.000 0.196 292 E C 1.690 178.247 176.600 -0.073 0.000 0.998 292 E CA 1.384 57.752 56.400 -0.054 0.000 0.806 292 E CB -0.280 29.392 29.700 -0.047 0.000 0.738 292 E HN 0.784 nan 8.360 nan 0.000 0.459 293 L N 0.162 121.346 121.223 -0.066 0.000 2.017 293 L HA -0.187 4.152 4.340 -0.001 0.000 0.208 293 L C 2.694 179.572 176.870 0.013 0.000 1.073 293 L CA 1.114 55.927 54.840 -0.045 0.000 0.745 293 L CB -0.545 41.466 42.059 -0.080 0.000 0.894 293 L HN 0.250 nan 8.230 nan 0.000 0.432 294 A N 0.241 123.063 122.820 0.004 0.000 1.883 294 A HA -0.186 4.134 4.320 -0.001 0.000 0.217 294 A C 2.217 179.804 177.584 0.004 0.000 1.186 294 A CA 1.497 53.549 52.037 0.024 0.000 0.624 294 A CB -0.732 18.269 19.000 0.002 0.000 0.822 294 A HN 0.371 nan 8.150 nan 0.000 0.444 295 L N -1.483 119.718 121.223 -0.036 0.000 2.046 295 L HA -0.203 4.136 4.340 -0.001 0.000 0.208 295 L C 2.820 179.635 176.870 -0.093 0.000 1.077 295 L CA 1.773 56.583 54.840 -0.051 0.000 0.747 295 L CB -0.545 41.480 42.059 -0.056 0.000 0.896 295 L HN 0.509 nan 8.230 nan 0.000 0.432 296 M N -0.774 118.721 119.600 -0.175 0.000 2.082 296 M HA -0.259 4.220 4.480 -0.001 0.000 0.258 296 M C 1.244 177.273 176.300 -0.451 0.000 1.069 296 M CA 2.035 57.113 55.300 -0.370 0.000 1.102 296 M CB -0.001 32.263 32.600 -0.560 0.000 1.336 296 M HN 0.147 nan 8.290 nan 0.000 0.404 297 Y N 0.367 120.663 120.300 -0.006 0.000 2.625 297 Y HA 0.256 4.805 4.550 -0.002 0.000 0.285 297 Y C 0.366 176.264 175.900 -0.003 0.000 1.168 297 Y CA -0.730 57.369 58.100 -0.001 0.000 1.250 297 Y CB -0.559 37.900 38.460 -0.002 0.000 1.130 297 Y HN 0.332 nan 8.280 nan 0.000 0.526 298 N N 1.273 120.018 118.700 0.075 0.000 2.716 298 N HA -0.255 4.485 4.740 -0.001 0.000 0.250 298 N C -0.507 175.037 175.510 0.058 0.000 1.033 298 N CA 1.490 54.570 53.050 0.050 0.000 0.727 298 N CB -1.047 37.466 38.487 0.044 0.000 0.950 298 N HN 0.514 nan 8.380 nan 0.000 0.541 299 D N -2.218 118.221 120.400 0.066 0.000 3.059 299 D HA -0.225 4.414 4.640 -0.001 0.000 0.213 299 D C 0.191 176.522 176.300 0.051 0.000 1.144 299 D CA 1.741 55.772 54.000 0.050 0.000 0.975 299 D CB -0.829 39.987 40.800 0.027 0.000 1.125 299 D HN 0.706 nan 8.370 nan 0.000 0.412 300 E N 0.299 120.540 120.200 0.068 0.000 2.167 300 E HA 0.453 4.802 4.350 -0.001 0.000 0.284 300 E C -0.209 176.401 176.600 0.017 0.000 1.016 300 E CA -0.331 56.096 56.400 0.045 0.000 0.817 300 E CB 0.650 30.380 29.700 0.051 0.000 1.080 300 E HN 0.054 nan 8.360 nan 0.000 0.397 301 S N 2.754 118.452 115.700 -0.003 0.000 3.410 301 S HA -0.180 4.289 4.470 -0.001 0.000 0.369 301 S C 1.281 175.819 174.600 -0.103 0.000 0.961 301 S CA 0.436 58.613 58.200 -0.038 0.000 1.248 301 S CB -1.541 61.634 63.200 -0.042 0.000 0.914 301 S HN 0.485 nan 8.310 nan 0.000 0.497 302 V N 0.801 120.680 119.914 -0.059 0.000 2.219 302 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 302 V C 2.297 178.281 176.094 -0.184 0.000 1.053 302 V CA 2.574 64.839 62.300 -0.059 0.000 1.009 302 V CB -0.582 31.248 31.823 0.012 0.000 0.636 302 V HN 0.692 nan 8.190 nan 0.000 0.445 303 L N -0.540 120.551 121.223 -0.220 0.000 2.012 303 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 303 L C 2.683 179.177 176.870 -0.626 0.000 1.073 303 L CA 1.740 56.312 54.840 -0.446 0.000 0.748 303 L CB -0.680 41.141 42.059 -0.398 0.000 0.891 303 L HN 0.341 nan 8.230 nan 0.000 0.431 304 E N 0.051 120.101 120.200 -0.249 0.000 2.085 304 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 304 E C 1.994 178.494 176.600 -0.167 0.000 0.994 304 E CA 1.096 57.463 56.400 -0.056 0.000 0.801 304 E CB -0.312 29.404 29.700 0.026 0.000 0.743 304 E HN 0.358 nan 8.360 nan 0.000 0.453 305 N N -0.163 118.333 118.700 -0.340 0.000 2.166 305 N HA -0.179 4.561 4.740 -0.001 0.000 0.186 305 N C 1.801 177.060 175.510 -0.418 0.000 1.019 305 N CA 1.237 53.962 53.050 -0.541 0.000 0.856 305 N CB -0.271 37.431 38.487 -1.308 0.000 0.993 305 N HN 0.277 nan 8.380 nan 0.000 0.426 306 H N 0.676 119.467 119.070 -0.466 0.000 2.389 306 H HA -0.039 4.516 4.556 -0.001 0.000 0.299 306 H C 1.799 177.034 175.328 -0.155 0.000 1.081 306 H CA 1.674 57.594 56.048 -0.213 0.000 1.345 306 H CB -0.061 29.562 29.762 -0.231 0.000 1.393 306 H HN 0.283 nan 8.280 nan 0.000 0.520 307 H N -0.039 118.940 119.070 -0.152 0.000 2.353 307 H HA -0.110 4.445 4.556 -0.001 0.000 0.300 307 H C 2.608 177.828 175.328 -0.180 0.000 1.090 307 H CA 1.455 57.377 56.048 -0.211 0.000 1.327 307 H CB -0.534 29.145 29.762 -0.140 0.000 1.383 307 H HN 0.353 nan 8.280 nan 0.000 0.508 308 L N 0.113 121.353 121.223 0.027 0.000 2.017 308 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 308 L C 2.879 179.849 176.870 0.167 0.000 1.073 308 L CA 1.073 55.972 54.840 0.099 0.000 0.745 308 L CB -0.534 41.629 42.059 0.174 0.000 0.894 308 L HN 0.231 nan 8.230 nan 0.000 0.432 309 A N -0.463 122.413 122.820 0.093 0.000 1.883 309 A HA -0.183 4.136 4.320 -0.001 0.000 0.217 309 A C 2.298 179.911 177.584 0.049 0.000 1.186 309 A CA 2.102 54.214 52.037 0.125 0.000 0.624 309 A CB -0.915 18.166 19.000 0.135 0.000 0.822 309 A HN 0.217 nan 8.150 nan 0.000 0.444 310 V N -0.139 119.697 119.914 -0.130 0.000 2.307 310 V HA -0.148 3.971 4.120 -0.001 0.000 0.245 310 V C 2.850 178.881 176.094 -0.105 0.000 1.045 310 V CA 1.877 64.076 62.300 -0.169 0.000 1.024 310 V CB -1.567 30.071 31.823 -0.308 0.000 0.651 310 V HN 0.622 nan 8.190 nan 0.000 0.449 311 G N -0.445 108.283 108.800 -0.120 0.000 2.476 311 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.218 311 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.218 311 G C 1.458 176.387 174.900 0.048 0.000 1.164 311 G CA 1.141 46.166 45.100 -0.126 0.000 0.768 311 G HN 0.443 nan 8.290 nan 0.000 0.560 312 F N 0.937 121.013 119.950 0.210 0.000 2.163 312 F HA 0.131 4.657 4.527 -0.002 0.000 0.297 312 F C 2.504 178.394 175.800 0.151 0.000 1.094 312 F CA 1.331 59.468 58.000 0.229 0.000 1.290 312 F CB -0.288 38.816 39.000 0.173 0.000 1.017 312 F HN 0.041 nan 8.300 nan 0.000 0.483 313 K N 0.971 121.531 120.400 0.267 0.000 2.152 313 K HA -0.113 4.206 4.320 -0.001 0.000 0.206 313 K C 1.737 178.404 176.600 0.112 0.000 1.048 313 K CA 1.305 57.683 56.287 0.152 0.000 0.933 313 K CB -0.646 31.906 32.500 0.086 0.000 0.721 313 K HN 0.288 nan 8.250 nan 0.000 0.447 314 L N 0.197 121.484 121.223 0.106 0.000 2.376 314 L HA -0.050 4.289 4.340 -0.001 0.000 0.219 314 L C 1.868 178.878 176.870 0.235 0.000 1.133 314 L CA 0.398 55.288 54.840 0.083 0.000 0.816 314 L CB -0.300 41.724 42.059 -0.058 0.000 0.933 314 L HN 0.144 nan 8.230 nan 0.000 0.449 315 L N -0.585 120.797 121.223 0.266 0.000 2.265 315 L HA -0.212 4.128 4.340 -0.001 0.000 0.215 315 L C 2.255 179.184 176.870 0.099 0.000 1.117 315 L CA 1.090 56.007 54.840 0.128 0.000 0.782 315 L CB -0.366 41.739 42.059 0.077 0.000 0.914 315 L HN 0.388 nan 8.230 nan 0.000 0.441 316 Q N -0.459 119.404 119.800 0.104 0.000 2.451 316 Q HA 0.030 4.370 4.340 -0.001 0.000 0.206 316 Q C 0.231 176.261 176.000 0.050 0.000 0.947 316 Q CA 0.098 55.943 55.803 0.070 0.000 0.937 316 Q CB 0.260 29.037 28.738 0.066 0.000 1.025 316 Q HN 0.534 nan 8.270 nan 0.000 0.511 317 E N 1.376 121.607 120.200 0.053 0.000 2.392 317 E HA 0.017 4.366 4.350 -0.001 0.000 0.256 317 E C -0.330 176.274 176.600 0.007 0.000 1.145 317 E CA -0.328 56.085 56.400 0.022 0.000 0.929 317 E CB 0.504 30.214 29.700 0.017 0.000 0.998 317 E HN -0.026 nan 8.360 nan 0.000 0.442 318 E N 0.726 120.894 120.200 -0.053 0.000 2.606 318 E HA -0.146 4.203 4.350 -0.001 0.000 0.248 318 E C -0.788 175.749 176.600 -0.105 0.000 1.005 318 E CA 0.994 57.295 56.400 -0.165 0.000 0.946 318 E CB -0.538 28.987 29.700 -0.291 0.000 0.928 318 E HN 0.565 nan 8.360 nan 0.000 0.494 319 H N 1.440 120.523 119.070 0.021 0.000 2.862 319 H HA -0.219 4.336 4.556 -0.001 0.000 0.290 319 H C 0.089 175.432 175.328 0.025 0.000 1.211 319 H CA 0.255 56.315 56.048 0.019 0.000 1.140 319 H CB -1.811 27.959 29.762 0.014 0.000 1.341 319 H HN 0.487 nan 8.280 nan 0.000 0.392 320 C N -0.404 118.978 119.300 0.137 0.000 3.336 320 C HA 0.051 4.510 4.460 -0.001 0.000 0.291 320 C C 1.134 176.127 174.990 0.006 0.000 1.363 320 C CA -0.246 58.852 59.018 0.134 0.000 1.737 320 C CB 0.080 27.946 27.740 0.209 0.000 2.274 320 C HN 0.517 nan 8.230 nan 0.000 0.663 321 D N 2.325 122.712 120.400 -0.021 0.000 2.455 321 D HA 0.113 4.752 4.640 -0.001 0.000 0.234 321 D C 1.266 177.445 176.300 -0.201 0.000 1.224 321 D CA -0.154 53.778 54.000 -0.114 0.000 0.999 321 D CB -0.114 40.679 40.800 -0.012 0.000 1.072 321 D HN 0.618 nan 8.370 nan 0.000 0.514 322 I N -1.133 119.150 120.570 -0.480 0.000 3.334 322 I HA 0.025 4.194 4.170 -0.001 0.000 0.282 322 I C 0.153 175.979 176.117 -0.485 0.000 1.313 322 I CA 0.427 61.438 61.300 -0.480 0.000 1.396 322 I CB -0.294 37.325 38.000 -0.635 0.000 1.054 322 I HN 0.009 nan 8.210 nan 0.000 0.495 323 F N 0.369 120.254 119.950 -0.108 0.000 2.688 323 F HA 0.356 4.883 4.527 -0.002 0.000 0.310 323 F C 1.902 177.682 175.800 -0.033 0.000 1.098 323 F CA -0.509 57.435 58.000 -0.093 0.000 1.228 323 F CB -0.232 38.673 39.000 -0.158 0.000 1.042 323 F HN 0.031 nan 8.300 nan 0.000 0.557 324 M N 0.556 120.215 119.600 0.098 0.000 2.143 324 M HA -0.270 4.209 4.480 -0.001 0.000 0.258 324 M C 0.862 177.215 176.300 0.089 0.000 1.071 324 M CA 1.943 57.290 55.300 0.079 0.000 1.088 324 M CB -0.081 32.549 32.600 0.050 0.000 1.360 324 M HN 0.016 nan 8.290 nan 0.000 0.404 325 N N 0.422 119.187 118.700 0.109 0.000 2.268 325 N HA 0.217 4.957 4.740 -0.001 0.000 0.204 325 N C -0.289 175.298 175.510 0.129 0.000 1.124 325 N CA 0.079 53.192 53.050 0.106 0.000 0.838 325 N CB 0.347 38.895 38.487 0.103 0.000 0.994 325 N HN 0.391 nan 8.380 nan 0.000 0.489 326 L N 1.862 123.171 121.223 0.143 0.000 2.349 326 L HA 0.138 4.477 4.340 -0.001 0.000 0.275 326 L C 0.851 177.764 176.870 0.070 0.000 1.115 326 L CA -0.245 54.672 54.840 0.129 0.000 0.820 326 L CB 0.896 43.005 42.059 0.082 0.000 1.135 326 L HN 0.138 nan 8.230 nan 0.000 0.445 327 T N 0.161 114.750 114.554 0.060 0.000 2.855 327 T HA 0.005 4.354 4.350 -0.001 0.000 0.314 327 T C 1.058 175.759 174.700 0.001 0.000 1.077 327 T CA -0.321 61.797 62.100 0.030 0.000 1.095 327 T CB 1.014 69.898 68.868 0.026 0.000 0.987 327 T HN 0.719 nan 8.240 nan 0.000 0.546 328 K N 0.975 121.373 120.400 -0.005 0.000 2.020 328 K HA -0.215 4.104 4.320 -0.001 0.000 0.212 328 K C 2.340 178.916 176.600 -0.040 0.000 1.050 328 K CA 1.791 58.065 56.287 -0.022 0.000 0.929 328 K CB -0.266 32.224 32.500 -0.016 0.000 0.714 328 K HN 0.748 nan 8.250 nan 0.000 0.443 329 K N 0.556 120.936 120.400 -0.033 0.000 2.032 329 K HA -0.232 4.087 4.320 -0.001 0.000 0.209 329 K C 2.075 178.637 176.600 -0.063 0.000 1.048 329 K CA 1.957 58.217 56.287 -0.045 0.000 0.927 329 K CB -0.020 32.460 32.500 -0.033 0.000 0.712 329 K HN 0.320 nan 8.250 nan 0.000 0.441 330 Q N -0.334 119.435 119.800 -0.051 0.000 2.230 330 Q HA -0.064 4.276 4.340 -0.001 0.000 0.202 330 Q C 2.094 178.010 176.000 -0.141 0.000 0.963 330 Q CA 0.905 56.664 55.803 -0.073 0.000 0.866 330 Q CB 0.102 28.828 28.738 -0.021 0.000 0.931 330 Q HN 0.294 nan 8.270 nan 0.000 0.452 331 R N 0.347 120.763 120.500 -0.139 0.000 2.115 331 R HA -0.117 4.222 4.340 -0.001 0.000 0.226 331 R C 2.116 178.299 176.300 -0.195 0.000 1.100 331 R CA 0.913 56.887 56.100 -0.209 0.000 0.980 331 R CB -0.060 30.158 30.300 -0.137 0.000 0.875 331 R HN 0.319 nan 8.270 nan 0.000 0.445 332 Q N 0.077 119.793 119.800 -0.139 0.000 2.079 332 Q HA -0.104 4.235 4.340 -0.001 0.000 0.200 332 Q C 1.546 177.469 176.000 -0.129 0.000 0.974 332 Q CA 1.801 57.528 55.803 -0.127 0.000 0.840 332 Q CB 0.211 28.892 28.738 -0.095 0.000 0.898 332 Q HN 0.229 nan 8.270 nan 0.000 0.430 333 T N 1.238 115.713 114.554 -0.131 0.000 2.821 333 T HA -0.119 4.230 4.350 -0.001 0.000 0.267 333 T C 1.720 176.352 174.700 -0.112 0.000 1.046 333 T CA 0.975 62.996 62.100 -0.133 0.000 1.139 333 T CB -0.165 68.616 68.868 -0.145 0.000 0.871 333 T HN 0.269 nan 8.240 nan 0.000 0.454 334 L N 0.906 122.033 121.223 -0.160 0.000 2.093 334 L HA 0.018 4.357 4.340 -0.001 0.000 0.208 334 L C 2.712 179.535 176.870 -0.078 0.000 1.085 334 L CA 1.378 56.113 54.840 -0.175 0.000 0.755 334 L CB -0.231 41.589 42.059 -0.399 0.000 0.904 334 L HN 0.081 nan 8.230 nan 0.000 0.435 335 R N 0.127 120.552 120.500 -0.124 0.000 2.073 335 R HA -0.253 4.086 4.340 -0.001 0.000 0.234 335 R C 2.418 178.718 176.300 -0.002 0.000 1.134 335 R CA 2.040 58.075 56.100 -0.108 0.000 0.952 335 R CB -0.271 29.834 30.300 -0.325 0.000 0.850 335 R HN 0.315 nan 8.270 nan 0.000 0.433 336 K N 0.108 120.494 120.400 -0.023 0.000 2.057 336 K HA -0.128 4.191 4.320 -0.001 0.000 0.207 336 K C 2.141 178.799 176.600 0.097 0.000 1.049 336 K CA 1.817 58.121 56.287 0.029 0.000 0.931 336 K CB -0.017 32.491 32.500 0.012 0.000 0.714 336 K HN 0.233 nan 8.250 nan 0.000 0.440 337 M N 0.061 119.726 119.600 0.108 0.000 2.132 337 M HA -0.142 4.337 4.480 -0.001 0.000 0.263 337 M C 2.097 178.484 176.300 0.144 0.000 1.065 337 M CA 1.102 56.488 55.300 0.144 0.000 1.122 337 M CB -0.013 32.669 32.600 0.136 0.000 1.365 337 M HN -0.016 nan 8.290 nan 0.000 0.411 338 V N 0.751 120.783 119.914 0.197 0.000 2.427 338 V HA -0.248 3.871 4.120 -0.001 0.000 0.248 338 V C 2.204 178.437 176.094 0.232 0.000 1.051 338 V CA 1.614 64.071 62.300 0.260 0.000 1.048 338 V CB -0.540 31.562 31.823 0.466 0.000 0.666 338 V HN 0.419 nan 8.190 nan 0.000 0.456 339 I N 0.159 120.871 120.570 0.237 0.000 2.179 339 I HA -0.243 3.926 4.170 -0.001 0.000 0.242 339 I C 2.298 178.483 176.117 0.112 0.000 1.088 339 I CA 1.667 63.074 61.300 0.179 0.000 1.357 339 I CB -0.484 37.593 38.000 0.129 0.000 1.051 339 I HN 0.323 nan 8.210 nan 0.000 0.409 340 D N 0.527 120.985 120.400 0.097 0.000 2.117 340 D HA -0.176 4.463 4.640 -0.001 0.000 0.197 340 D C 2.304 178.634 176.300 0.050 0.000 0.987 340 D CA 1.443 55.480 54.000 0.063 0.000 0.829 340 D CB -0.185 40.650 40.800 0.058 0.000 0.961 340 D HN 0.323 nan 8.370 nan 0.000 0.460 341 M N 0.011 119.648 119.600 0.062 0.000 2.099 341 M HA -0.112 4.367 4.480 -0.001 0.000 0.262 341 M C 2.324 178.658 176.300 0.056 0.000 1.067 341 M CA 0.868 56.194 55.300 0.043 0.000 1.124 341 M CB -0.085 32.539 32.600 0.039 0.000 1.353 341 M HN -0.114 nan 8.290 nan 0.000 0.410 342 V N 0.725 120.691 119.914 0.085 0.000 2.427 342 V HA -0.222 3.897 4.120 -0.001 0.000 0.248 342 V C 2.249 178.406 176.094 0.104 0.000 1.051 342 V CA 1.426 63.793 62.300 0.111 0.000 1.048 342 V CB -0.615 31.278 31.823 0.116 0.000 0.666 342 V HN 0.466 nan 8.190 nan 0.000 0.456 343 L N 0.193 121.460 121.223 0.072 0.000 2.201 343 L HA -0.098 4.241 4.340 -0.001 0.000 0.212 343 L C 2.526 179.416 176.870 0.033 0.000 1.105 343 L CA 1.241 56.108 54.840 0.045 0.000 0.775 343 L CB -0.624 41.452 42.059 0.027 0.000 0.913 343 L HN 0.377 nan 8.230 nan 0.000 0.440 344 A N -0.300 122.534 122.820 0.023 0.000 2.168 344 A HA -0.110 4.209 4.320 -0.001 0.000 0.215 344 A C 2.168 179.743 177.584 -0.014 0.000 1.152 344 A CA 1.434 53.455 52.037 -0.027 0.000 0.716 344 A CB -0.648 18.326 19.000 -0.043 0.000 0.794 344 A HN 0.486 nan 8.150 nan 0.000 0.465 345 T N -2.385 112.222 114.554 0.089 0.000 3.148 345 T HA 0.043 4.392 4.350 -0.001 0.000 0.253 345 T C 0.317 175.136 174.700 0.198 0.000 1.134 345 T CA 0.363 62.580 62.100 0.194 0.000 1.051 345 T CB -0.407 68.624 68.868 0.271 0.000 0.959 345 T HN 0.278 nan 8.240 nan 0.000 0.525 346 D N 1.224 121.694 120.400 0.116 0.000 2.339 346 D HA 0.142 4.782 4.640 -0.001 0.000 0.256 346 D C 1.286 177.650 176.300 0.108 0.000 1.214 346 D CA -0.558 53.507 54.000 0.109 0.000 0.877 346 D CB 0.693 41.529 40.800 0.061 0.000 1.111 346 D HN -0.101 nan 8.370 nan 0.000 0.478 347 M N 2.496 122.190 119.600 0.156 0.000 2.195 347 M HA -0.185 4.294 4.480 -0.001 0.000 0.260 347 M C 1.942 178.327 176.300 0.141 0.000 1.066 347 M CA 1.087 56.493 55.300 0.177 0.000 1.089 347 M CB -1.331 31.372 32.600 0.171 0.000 1.377 347 M HN 0.553 nan 8.290 nan 0.000 0.411 348 S N -0.723 115.037 115.700 0.100 0.000 2.547 348 S HA -0.084 4.385 4.470 -0.001 0.000 0.235 348 S C 1.550 176.185 174.600 0.059 0.000 0.980 348 S CA 0.744 58.992 58.200 0.081 0.000 0.941 348 S CB -0.298 62.939 63.200 0.061 0.000 0.763 348 S HN 0.536 nan 8.310 nan 0.000 0.532 349 K N -0.368 120.054 120.400 0.037 0.000 2.358 349 K HA 0.166 4.485 4.320 -0.001 0.000 0.200 349 K C 1.485 178.046 176.600 -0.066 0.000 1.030 349 K CA 0.281 56.556 56.287 -0.020 0.000 1.097 349 K CB -0.058 32.412 32.500 -0.050 0.000 0.862 349 K HN 0.508 nan 8.250 nan 0.000 0.534 350 H N 1.703 120.711 119.070 -0.104 0.000 2.289 350 H HA -0.150 4.405 4.556 -0.001 0.000 0.294 350 H C 1.920 177.208 175.328 -0.067 0.000 1.095 350 H CA 2.037 58.019 56.048 -0.109 0.000 1.256 350 H CB 0.165 29.960 29.762 0.056 0.000 1.359 350 H HN -0.051 nan 8.280 nan 0.000 0.487 351 M N 0.333 119.831 119.600 -0.170 0.000 2.080 351 M HA -0.158 4.321 4.480 -0.001 0.000 0.260 351 M C 2.680 178.872 176.300 -0.180 0.000 1.068 351 M CA 1.909 57.088 55.300 -0.202 0.000 1.109 351 M CB -1.381 31.202 32.600 -0.027 0.000 1.342 351 M HN 0.578 nan 8.290 nan 0.000 0.405 352 S N 0.098 115.728 115.700 -0.117 0.000 2.402 352 S HA -0.105 4.364 4.470 -0.001 0.000 0.229 352 S C 1.961 176.487 174.600 -0.123 0.000 1.021 352 S CA 0.806 58.950 58.200 -0.094 0.000 0.974 352 S CB -0.776 62.388 63.200 -0.060 0.000 0.800 352 S HN 0.331 nan 8.310 nan 0.000 0.484 353 L N 0.748 121.866 121.223 -0.175 0.000 2.093 353 L HA 0.219 4.558 4.340 -0.001 0.000 0.208 353 L C 2.268 179.038 176.870 -0.166 0.000 1.085 353 L CA 1.234 55.967 54.840 -0.179 0.000 0.755 353 L CB -0.827 41.070 42.059 -0.271 0.000 0.904 353 L HN 0.403 nan 8.230 nan 0.000 0.435 354 L N -0.657 120.416 121.223 -0.250 0.000 2.093 354 L HA -0.035 4.304 4.340 -0.001 0.000 0.208 354 L C 2.457 179.252 176.870 -0.125 0.000 1.085 354 L CA 1.887 56.600 54.840 -0.212 0.000 0.755 354 L CB -0.933 40.913 42.059 -0.356 0.000 0.904 354 L HN 0.225 nan 8.230 nan 0.000 0.435 355 A N -0.586 122.164 122.820 -0.117 0.000 1.877 355 A HA -0.229 4.090 4.320 -0.001 0.000 0.216 355 A C 2.003 179.552 177.584 -0.059 0.000 1.186 355 A CA 1.967 53.961 52.037 -0.073 0.000 0.620 355 A CB -0.896 18.067 19.000 -0.061 0.000 0.822 355 A HN 0.507 nan 8.150 nan 0.000 0.443 356 D N -0.508 119.855 120.400 -0.063 0.000 2.117 356 D HA -0.130 4.509 4.640 -0.001 0.000 0.197 356 D C 1.800 178.075 176.300 -0.043 0.000 0.987 356 D CA 1.250 55.220 54.000 -0.050 0.000 0.829 356 D CB -0.453 40.316 40.800 -0.051 0.000 0.961 356 D HN 0.330 nan 8.370 nan 0.000 0.460 357 L N 1.019 122.217 121.223 -0.041 0.000 2.131 357 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 357 L C 1.826 178.673 176.870 -0.039 0.000 1.092 357 L CA 1.683 56.508 54.840 -0.025 0.000 0.759 357 L CB -0.190 41.872 42.059 0.004 0.000 0.903 357 L HN -0.125 nan 8.230 nan 0.000 0.435 358 K N -1.495 118.880 120.400 -0.043 0.000 2.103 358 K HA -0.078 4.241 4.320 -0.001 0.000 0.204 358 K C 1.848 178.424 176.600 -0.041 0.000 1.052 358 K CA 1.627 57.889 56.287 -0.041 0.000 0.945 358 K CB -0.209 32.270 32.500 -0.036 0.000 0.722 358 K HN 0.348 nan 8.250 nan 0.000 0.443 359 T N 1.196 115.727 114.554 -0.039 0.000 2.867 359 T HA -0.132 4.217 4.350 -0.001 0.000 0.268 359 T C 1.716 176.390 174.700 -0.043 0.000 1.057 359 T CA 1.107 63.184 62.100 -0.037 0.000 1.136 359 T CB -0.079 68.769 68.868 -0.034 0.000 0.874 359 T HN 0.076 nan 8.240 nan 0.000 0.466 360 M N 0.685 120.256 119.600 -0.049 0.000 2.132 360 M HA -0.008 4.471 4.480 -0.001 0.000 0.263 360 M C 2.154 178.410 176.300 -0.073 0.000 1.065 360 M CA 1.078 56.342 55.300 -0.060 0.000 1.122 360 M CB -0.373 32.190 32.600 -0.062 0.000 1.365 360 M HN 0.050 nan 8.290 nan 0.000 0.411 361 V N -0.308 119.560 119.914 -0.076 0.000 2.358 361 V HA -0.245 3.874 4.120 -0.001 0.000 0.246 361 V C 2.048 178.104 176.094 -0.064 0.000 1.047 361 V CA 1.803 64.053 62.300 -0.083 0.000 1.035 361 V CB -0.733 31.041 31.823 -0.080 0.000 0.658 361 V HN 0.479 nan 8.190 nan 0.000 0.452 362 E N 0.496 120.666 120.200 -0.050 0.000 2.077 362 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 362 E C 2.035 178.611 176.600 -0.040 0.000 0.989 362 E CA 1.887 58.263 56.400 -0.040 0.000 0.800 362 E CB -0.221 29.460 29.700 -0.032 0.000 0.746 362 E HN 0.757 nan 8.360 nan 0.000 0.452 363 T N -0.395 114.133 114.554 -0.044 0.000 3.163 363 T HA 0.080 4.430 4.350 -0.001 0.000 0.252 363 T C 0.404 175.073 174.700 -0.050 0.000 1.056 363 T CA -0.538 61.537 62.100 -0.042 0.000 0.947 363 T CB -0.270 68.575 68.868 -0.037 0.000 1.016 363 T HN 0.038 nan 8.240 nan 0.000 0.554 364 K N 1.644 122.007 120.400 -0.062 0.000 2.448 364 K HA 0.204 4.524 4.320 -0.001 0.000 0.278 364 K C -0.615 175.946 176.600 -0.065 0.000 1.009 364 K CA -0.182 56.061 56.287 -0.074 0.000 0.995 364 K CB 0.507 32.951 32.500 -0.093 0.000 0.917 364 K HN 0.167 nan 8.250 nan 0.000 0.481 365 K N 2.067 122.426 120.400 -0.068 0.000 2.203 365 K HA 0.518 4.837 4.320 -0.001 0.000 0.251 365 K C -1.375 175.183 176.600 -0.069 0.000 0.944 365 K CA -1.110 55.141 56.287 -0.060 0.000 0.829 365 K CB 2.362 34.831 32.500 -0.053 0.000 1.125 365 K HN 0.421 nan 8.250 nan 0.000 0.430 366 V N 1.280 121.157 119.914 -0.062 0.000 3.049 366 V HA 0.403 4.522 4.120 -0.001 0.000 0.309 366 V C -0.474 175.588 176.094 -0.054 0.000 1.148 366 V CA -0.473 61.787 62.300 -0.066 0.000 0.990 366 V CB 2.282 34.064 31.823 -0.067 0.000 1.039 366 V HN 1.010 nan 8.190 nan 0.000 0.430 367 T N 1.797 116.318 114.554 -0.055 0.000 2.754 367 T HA 0.238 4.588 4.350 -0.001 0.000 0.286 367 T C 1.490 176.166 174.700 -0.039 0.000 0.997 367 T CA 0.326 62.398 62.100 -0.045 0.000 0.982 367 T CB 0.945 69.785 68.868 -0.045 0.000 1.027 367 T HN 1.316 nan 8.240 nan 0.000 0.529 368 S N 0.561 116.241 115.700 -0.033 0.000 2.383 368 S HA -0.148 4.321 4.470 -0.001 0.000 0.229 368 S C 2.161 176.744 174.600 -0.029 0.000 1.030 368 S CA 1.252 59.435 58.200 -0.028 0.000 1.002 368 S CB -1.206 61.980 63.200 -0.024 0.000 0.829 368 S HN 0.695 nan 8.310 nan 0.000 0.467 369 S N 1.038 116.719 115.700 -0.031 0.000 2.402 369 S HA 0.312 4.781 4.470 -0.001 0.000 0.229 369 S C 1.571 176.150 174.600 -0.034 0.000 1.021 369 S CA 0.865 59.047 58.200 -0.030 0.000 0.974 369 S CB -0.517 62.665 63.200 -0.030 0.000 0.800 369 S HN 1.183 nan 8.310 nan 0.000 0.484 370 G N 0.393 109.168 108.800 -0.042 0.000 2.145 370 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.145 370 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.145 370 G C -0.156 174.707 174.900 -0.061 0.000 1.017 370 G CA -0.270 44.800 45.100 -0.049 0.000 0.682 370 G HN 0.355 nan 8.290 nan 0.000 0.504 371 V N 1.701 121.577 119.914 -0.063 0.000 2.539 371 V HA 0.551 4.670 4.120 -0.001 0.000 0.292 371 V C 1.359 177.396 176.094 -0.094 0.000 1.045 371 V CA -0.813 61.440 62.300 -0.078 0.000 0.945 371 V CB 1.727 33.508 31.823 -0.070 0.000 0.993 371 V HN 0.344 nan 8.190 nan 0.000 0.464 372 L N 3.665 124.815 121.223 -0.120 0.000 2.483 372 L HA 0.150 4.489 4.340 -0.001 0.000 0.275 372 L C -0.355 176.437 176.870 -0.131 0.000 1.220 372 L CA -0.034 54.724 54.840 -0.136 0.000 0.833 372 L CB 0.437 42.392 42.059 -0.174 0.000 1.102 372 L HN 0.431 nan 8.230 nan 0.000 0.490 373 L N 4.262 125.416 121.223 -0.115 0.000 2.318 373 L HA 0.391 4.730 4.340 -0.001 0.000 0.277 373 L C -0.655 176.154 176.870 -0.102 0.000 1.008 373 L CA 0.253 55.033 54.840 -0.100 0.000 0.846 373 L CB 0.977 42.992 42.059 -0.074 0.000 1.220 373 L HN 0.366 nan 8.230 nan 0.000 0.423 374 L N 4.258 125.410 121.223 -0.119 0.000 2.506 374 L HA 0.297 4.636 4.340 -0.001 0.000 0.247 374 L C 0.537 177.368 176.870 -0.066 0.000 1.141 374 L CA -0.520 54.259 54.840 -0.101 0.000 0.973 374 L CB 0.788 42.763 42.059 -0.141 0.000 1.319 374 L HN 0.555 nan 8.230 nan 0.000 0.455 375 D N 0.014 120.387 120.400 -0.044 0.000 2.116 375 D HA -0.167 4.472 4.640 -0.001 0.000 0.193 375 D C 0.267 176.573 176.300 0.009 0.000 0.998 375 D CA 1.433 55.421 54.000 -0.019 0.000 0.836 375 D CB -0.093 40.696 40.800 -0.018 0.000 0.951 375 D HN 0.354 nan 8.370 nan 0.000 0.449 376 N N -1.255 117.453 118.700 0.014 0.000 2.492 376 N HA 0.163 4.902 4.740 -0.001 0.000 0.289 376 N C 0.067 175.624 175.510 0.078 0.000 1.133 376 N CA -0.684 52.397 53.050 0.052 0.000 0.961 376 N CB 0.737 39.246 38.487 0.036 0.000 1.186 376 N HN 0.040 nan 8.380 nan 0.000 0.493 377 Y N 1.453 121.770 120.300 0.028 0.000 2.224 377 Y HA -0.202 4.348 4.550 -0.001 0.000 0.289 377 Y C 1.735 177.665 175.900 0.050 0.000 1.146 377 Y CA 1.740 59.869 58.100 0.049 0.000 1.182 377 Y CB -0.595 37.890 38.460 0.041 0.000 0.983 377 Y HN 0.527 nan 8.280 nan 0.000 0.524 378 T N 0.665 115.142 114.554 -0.129 0.000 2.737 378 T HA -0.206 4.143 4.350 -0.001 0.000 0.269 378 T C 1.315 175.895 174.700 -0.200 0.000 1.040 378 T CA 1.859 63.838 62.100 -0.201 0.000 1.142 378 T CB -0.290 68.556 68.868 -0.037 0.000 0.861 378 T HN 0.508 nan 8.240 nan 0.000 0.456 379 D N 0.457 120.787 120.400 -0.116 0.000 2.183 379 D HA 0.042 4.681 4.640 -0.001 0.000 0.205 379 D C 2.401 178.670 176.300 -0.052 0.000 0.962 379 D CA 0.564 54.518 54.000 -0.076 0.000 0.849 379 D CB -0.151 40.619 40.800 -0.049 0.000 0.978 379 D HN 0.338 nan 8.370 nan 0.000 0.488 380 R N 0.344 120.823 120.500 -0.035 0.000 2.081 380 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 380 R C 2.275 178.634 176.300 0.097 0.000 1.131 380 R CA 0.585 56.770 56.100 0.141 0.000 0.960 380 R CB -0.297 30.149 30.300 0.243 0.000 0.856 380 R HN 0.130 nan 8.270 nan 0.000 0.436 381 I N 1.531 121.980 120.570 -0.201 0.000 2.315 381 I HA -0.230 3.940 4.170 -0.001 0.000 0.248 381 I C 2.067 178.127 176.117 -0.095 0.000 1.117 381 I CA 1.530 62.702 61.300 -0.214 0.000 1.404 381 I CB -0.131 37.568 38.000 -0.502 0.000 1.071 381 I HN 0.128 nan 8.210 nan 0.000 0.419 382 Q N -0.610 119.136 119.800 -0.090 0.000 2.084 382 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 382 Q C 2.282 178.299 176.000 0.028 0.000 0.978 382 Q CA 1.931 57.711 55.803 -0.039 0.000 0.844 382 Q CB -0.160 28.551 28.738 -0.045 0.000 0.898 382 Q HN 0.427 nan 8.270 nan 0.000 0.426 383 V N 0.908 120.873 119.914 0.084 0.000 2.427 383 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 383 V C 2.127 178.354 176.094 0.220 0.000 1.051 383 V CA 1.353 63.772 62.300 0.198 0.000 1.048 383 V CB -0.387 31.590 31.823 0.258 0.000 0.666 383 V HN 0.346 nan 8.190 nan 0.000 0.456 384 L N -0.646 120.637 121.223 0.101 0.000 2.093 384 L HA -0.153 4.186 4.340 -0.001 0.000 0.208 384 L C 2.764 179.619 176.870 -0.025 0.000 1.085 384 L CA 1.491 56.308 54.840 -0.039 0.000 0.755 384 L CB -0.492 41.479 42.059 -0.147 0.000 0.904 384 L HN 0.240 nan 8.230 nan 0.000 0.435 385 R N -0.234 120.263 120.500 -0.006 0.000 2.081 385 R HA -0.125 4.214 4.340 -0.001 0.000 0.235 385 R C 2.120 178.418 176.300 -0.004 0.000 1.131 385 R CA 1.377 57.468 56.100 -0.014 0.000 0.960 385 R CB -0.316 29.969 30.300 -0.024 0.000 0.856 385 R HN 0.378 nan 8.270 nan 0.000 0.436 386 N N 0.437 119.155 118.700 0.029 0.000 2.244 386 N HA -0.147 4.592 4.740 -0.001 0.000 0.183 386 N C 1.710 177.149 175.510 -0.119 0.000 1.016 386 N CA 0.983 54.057 53.050 0.040 0.000 0.866 386 N CB 0.004 38.574 38.487 0.138 0.000 0.980 386 N HN 0.253 nan 8.380 nan 0.000 0.430 387 M N 0.646 120.165 119.600 -0.135 0.000 2.086 387 M HA -0.123 4.356 4.480 -0.001 0.000 0.261 387 M C 1.770 177.868 176.300 -0.337 0.000 1.067 387 M CA 1.359 56.395 55.300 -0.439 0.000 1.116 387 M CB 0.034 32.530 32.600 -0.174 0.000 1.348 387 M HN -0.153 nan 8.290 nan 0.000 0.407 388 V N -0.117 119.693 119.914 -0.173 0.000 2.515 388 V HA -0.273 3.846 4.120 -0.001 0.000 0.250 388 V C 2.340 178.357 176.094 -0.128 0.000 1.058 388 V CA 2.216 64.426 62.300 -0.150 0.000 1.064 388 V CB -1.267 30.493 31.823 -0.105 0.000 0.675 388 V HN 0.608 nan 8.190 nan 0.000 0.461 389 H N -0.526 118.432 119.070 -0.187 0.000 2.387 389 H HA -0.164 4.391 4.556 -0.002 0.000 0.299 389 H C 2.228 177.438 175.328 -0.197 0.000 1.090 389 H CA 2.144 58.109 56.048 -0.138 0.000 1.332 389 H CB -0.529 29.177 29.762 -0.093 0.000 1.386 389 H HN 0.409 nan 8.280 nan 0.000 0.516 390 C N 0.228 119.269 119.300 -0.431 0.000 2.446 390 C HA 0.050 4.509 4.460 -0.001 0.000 0.277 390 C C 3.093 177.953 174.990 -0.218 0.000 1.275 390 C CA 0.944 59.548 59.018 -0.691 0.000 1.727 390 C CB -1.273 25.632 27.740 -1.392 0.000 2.010 390 C HN 0.779 nan 8.230 nan 0.000 0.486 391 A N 0.262 122.982 122.820 -0.168 0.000 1.902 391 A HA -0.220 4.099 4.320 -0.001 0.000 0.217 391 A C 1.878 179.413 177.584 -0.082 0.000 1.181 391 A CA 2.190 54.212 52.037 -0.026 0.000 0.623 391 A CB -0.671 18.268 19.000 -0.101 0.000 0.818 391 A HN 0.535 nan 8.150 nan 0.000 0.443 392 D N -0.352 119.968 120.400 -0.134 0.000 2.178 392 D HA -0.064 4.575 4.640 -0.001 0.000 0.201 392 D C 0.908 177.239 176.300 0.053 0.000 0.980 392 D CA 0.882 54.858 54.000 -0.041 0.000 0.842 392 D CB -0.100 40.700 40.800 0.001 0.000 0.948 392 D HN 0.394 nan 8.370 nan 0.000 0.472 393 L N 0.353 121.569 121.223 -0.011 0.000 3.073 393 L HA 0.211 4.550 4.340 -0.001 0.000 0.242 393 L C 1.165 178.171 176.870 0.227 0.000 1.317 393 L CA -0.139 54.740 54.840 0.065 0.000 1.081 393 L CB 0.446 42.443 42.059 -0.104 0.000 1.456 393 L HN -0.041 nan 8.230 nan 0.000 0.525 394 S N -3.446 112.348 115.700 0.156 0.000 2.524 394 S HA 0.034 4.503 4.470 -0.001 0.000 0.215 394 S C 1.180 175.724 174.600 -0.095 0.000 0.986 394 S CA -0.247 58.048 58.200 0.159 0.000 0.911 394 S CB -0.173 63.142 63.200 0.193 0.000 0.805 394 S HN 0.506 nan 8.310 nan 0.000 0.501 395 N N 3.045 121.662 118.700 -0.140 0.000 2.036 395 N HA -0.073 4.666 4.740 -0.001 0.000 0.195 395 N C -1.345 173.951 175.510 -0.357 0.000 1.037 395 N CA 1.647 54.606 53.050 -0.151 0.000 0.855 395 N CB -0.909 37.569 38.487 -0.014 0.000 1.033 395 N HN 0.409 nan 8.380 nan 0.000 0.423 396 P HA -0.072 nan 4.420 nan 0.000 0.231 396 P C 0.910 177.862 177.300 -0.580 0.000 1.158 396 P CA 1.180 63.558 63.100 -1.203 0.000 0.763 396 P CB -0.048 31.263 31.700 -0.648 0.000 0.805 397 T N -5.513 108.828 114.554 -0.357 0.000 3.060 397 T HA 0.160 4.509 4.350 -0.001 0.000 0.249 397 T C 0.902 175.632 174.700 0.049 0.000 1.079 397 T CA -0.116 61.855 62.100 -0.216 0.000 1.013 397 T CB -0.145 68.454 68.868 -0.448 0.000 0.975 397 T HN -0.160 nan 8.240 nan 0.000 0.518 398 K N 2.748 123.140 120.400 -0.012 0.000 2.155 398 K HA 0.414 4.733 4.320 -0.001 0.000 0.237 398 K C 0.716 177.369 176.600 0.089 0.000 1.040 398 K CA -0.238 56.065 56.287 0.027 0.000 0.912 398 K CB 0.643 33.146 32.500 0.006 0.000 1.137 398 K HN 0.471 nan 8.250 nan 0.000 0.498 399 S N 0.148 115.897 115.700 0.082 0.000 2.563 399 S HA -0.041 4.428 4.470 -0.001 0.000 0.284 399 S C 1.360 175.997 174.600 0.063 0.000 1.331 399 S CA -0.498 57.736 58.200 0.057 0.000 1.047 399 S CB 0.318 63.534 63.200 0.026 0.000 0.859 399 S HN 0.528 nan 8.310 nan 0.000 0.514 400 L N 1.739 122.960 121.223 -0.003 0.000 2.089 400 L HA -0.157 4.182 4.340 -0.001 0.000 0.213 400 L C 2.553 179.317 176.870 -0.178 0.000 1.079 400 L CA 2.425 57.205 54.840 -0.101 0.000 0.758 400 L CB -1.007 40.830 42.059 -0.370 0.000 0.891 400 L HN 1.031 nan 8.230 nan 0.000 0.433 401 E N -0.678 119.419 120.200 -0.171 0.000 2.058 401 E HA -0.249 4.100 4.350 -0.001 0.000 0.194 401 E C 2.178 178.658 176.600 -0.201 0.000 0.997 401 E CA 1.844 58.121 56.400 -0.206 0.000 0.801 401 E CB -0.211 29.389 29.700 -0.166 0.000 0.746 401 E HN 0.615 nan 8.360 nan 0.000 0.450 402 L N -0.068 121.106 121.223 -0.082 0.000 2.023 402 L HA -0.167 4.173 4.340 -0.001 0.000 0.205 402 L C 2.689 179.619 176.870 0.100 0.000 1.073 402 L CA 1.179 55.989 54.840 -0.050 0.000 0.745 402 L CB -0.782 41.386 42.059 0.181 0.000 0.900 402 L HN 0.266 nan 8.230 nan 0.000 0.435 403 Y N 1.628 122.018 120.300 0.150 0.000 2.139 403 Y HA -0.295 4.254 4.550 -0.001 0.000 0.282 403 Y C 2.664 178.690 175.900 0.210 0.000 1.179 403 Y CA 1.507 59.780 58.100 0.289 0.000 1.161 403 Y CB -0.490 38.102 38.460 0.219 0.000 0.970 403 Y HN 0.056 nan 8.280 nan 0.000 0.511 404 R N -0.268 120.221 120.500 -0.019 0.000 2.096 404 R HA -0.173 4.166 4.340 -0.001 0.000 0.235 404 R C 2.312 178.552 176.300 -0.100 0.000 1.127 404 R CA 1.706 57.729 56.100 -0.129 0.000 0.968 404 R CB -0.299 29.839 30.300 -0.270 0.000 0.861 404 R HN 0.529 nan 8.270 nan 0.000 0.440 405 Q N -0.788 118.874 119.800 -0.231 0.000 2.119 405 Q HA -0.163 4.176 4.340 -0.001 0.000 0.201 405 Q C 1.761 177.689 176.000 -0.121 0.000 0.972 405 Q CA 1.362 56.940 55.803 -0.376 0.000 0.847 405 Q CB -0.078 28.070 28.738 -0.984 0.000 0.903 405 Q HN 0.474 nan 8.270 nan 0.000 0.433 406 W N 0.618 122.018 121.300 0.166 0.000 2.381 406 W HA -0.145 4.514 4.660 -0.002 0.000 0.301 406 W C 2.416 179.008 176.519 0.120 0.000 1.205 406 W CA 1.055 58.559 57.345 0.264 0.000 1.285 406 W CB -0.212 29.461 29.460 0.355 0.000 1.133 406 W HN 0.071 nan 8.180 nan 0.000 0.521 407 T N -0.004 114.711 114.554 0.268 0.000 2.746 407 T HA -0.203 4.146 4.350 -0.001 0.000 0.267 407 T C 1.060 175.728 174.700 -0.053 0.000 1.039 407 T CA 1.728 63.846 62.100 0.029 0.000 1.142 407 T CB -0.510 68.337 68.868 -0.036 0.000 0.866 407 T HN 0.066 nan 8.240 nan 0.000 0.444 408 D N 0.990 121.384 120.400 -0.010 0.000 2.144 408 D HA -0.049 4.590 4.640 -0.001 0.000 0.199 408 D C 2.389 178.653 176.300 -0.059 0.000 0.984 408 D CA 0.955 54.930 54.000 -0.041 0.000 0.834 408 D CB -0.186 40.589 40.800 -0.042 0.000 0.955 408 D HN 0.369 nan 8.370 nan 0.000 0.465 409 R N -0.082 120.430 120.500 0.020 0.000 2.062 409 R HA -0.044 4.296 4.340 -0.001 0.000 0.229 409 R C 2.343 178.602 176.300 -0.068 0.000 1.128 409 R CA 0.436 56.574 56.100 0.064 0.000 0.960 409 R CB -0.325 30.129 30.300 0.256 0.000 0.855 409 R HN 0.125 nan 8.270 nan 0.000 0.432 410 I N 0.812 121.249 120.570 -0.222 0.000 2.286 410 I HA -0.245 3.924 4.170 -0.001 0.000 0.248 410 I C 1.925 177.507 176.117 -0.891 0.000 1.115 410 I CA 1.516 62.362 61.300 -0.757 0.000 1.392 410 I CB -0.020 37.317 38.000 -1.105 0.000 1.065 410 I HN 0.094 nan 8.210 nan 0.000 0.418 411 M N -0.285 118.896 119.600 -0.700 0.000 2.117 411 M HA -0.205 4.275 4.480 -0.001 0.000 0.262 411 M C 2.251 177.947 176.300 -1.006 0.000 1.065 411 M CA 1.526 56.297 55.300 -0.882 0.000 1.114 411 M CB -1.560 30.679 32.600 -0.601 0.000 1.361 411 M HN 0.366 nan 8.290 nan 0.000 0.408 412 E N 0.193 120.106 120.200 -0.478 0.000 2.085 412 E HA -0.243 4.106 4.350 -0.001 0.000 0.194 412 E C 1.982 178.506 176.600 -0.127 0.000 0.994 412 E CA 1.448 57.732 56.400 -0.194 0.000 0.801 412 E CB 0.049 29.721 29.700 -0.047 0.000 0.743 412 E HN 0.577 nan 8.360 nan 0.000 0.453 413 E N -0.692 119.421 120.200 -0.145 0.000 2.072 413 E HA -0.169 4.180 4.350 -0.001 0.000 0.191 413 E C 1.831 178.499 176.600 0.113 0.000 0.985 413 E CA 0.821 57.222 56.400 0.001 0.000 0.801 413 E CB -0.069 29.643 29.700 0.021 0.000 0.750 413 E HN 0.222 nan 8.360 nan 0.000 0.452 414 F N 0.171 119.964 119.950 -0.262 0.000 2.161 414 F HA -0.181 4.346 4.527 -0.001 0.000 0.300 414 F C 2.007 177.780 175.800 -0.045 0.000 1.089 414 F CA 0.884 58.759 58.000 -0.208 0.000 1.282 414 F CB -0.831 37.974 39.000 -0.325 0.000 1.010 414 F HN 0.126 nan 8.300 nan 0.000 0.485 415 F N 0.180 120.221 119.950 0.152 0.000 2.186 415 F HA -0.141 4.385 4.527 -0.001 0.000 0.299 415 F C 2.361 178.179 175.800 0.030 0.000 1.090 415 F CA 0.590 58.623 58.000 0.055 0.000 1.307 415 F CB -1.472 37.534 39.000 0.011 0.000 1.019 415 F HN 0.011 nan 8.300 nan 0.000 0.489 416 Q N 0.359 120.279 119.800 0.200 0.000 2.084 416 Q HA -0.251 4.088 4.340 -0.001 0.000 0.202 416 Q C 2.238 178.271 176.000 0.055 0.000 0.978 416 Q CA 1.541 57.409 55.803 0.108 0.000 0.844 416 Q CB -0.831 27.951 28.738 0.075 0.000 0.898 416 Q HN 0.568 nan 8.270 nan 0.000 0.426 417 Q N -0.051 119.767 119.800 0.029 0.000 2.079 417 Q HA -0.111 4.228 4.340 -0.001 0.000 0.200 417 Q C 2.035 178.049 176.000 0.023 0.000 0.974 417 Q CA 1.443 57.199 55.803 -0.078 0.000 0.840 417 Q CB -0.305 28.358 28.738 -0.125 0.000 0.898 417 Q HN 0.431 nan 8.270 nan 0.000 0.430 418 G N 0.942 109.798 108.800 0.094 0.000 2.476 418 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.218 418 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.218 418 G C 1.018 175.979 174.900 0.102 0.000 1.164 418 G CA 1.175 46.345 45.100 0.116 0.000 0.768 418 G HN 0.399 nan 8.290 nan 0.000 0.560 419 D N 0.622 121.077 120.400 0.093 0.000 2.117 419 D HA -0.059 4.580 4.640 -0.001 0.000 0.197 419 D C 2.455 178.809 176.300 0.090 0.000 0.987 419 D CA 0.821 54.867 54.000 0.077 0.000 0.829 419 D CB -0.185 40.654 40.800 0.065 0.000 0.961 419 D HN 0.288 nan 8.370 nan 0.000 0.460 420 K N 0.675 121.130 120.400 0.091 0.000 2.103 420 K HA -0.141 4.178 4.320 -0.001 0.000 0.207 420 K C 2.076 178.817 176.600 0.235 0.000 1.048 420 K CA 0.935 57.304 56.287 0.137 0.000 0.930 420 K CB -0.008 32.533 32.500 0.068 0.000 0.716 420 K HN 0.300 nan 8.250 nan 0.000 0.444 421 E N 0.325 120.675 120.200 0.249 0.000 2.016 421 E HA -0.151 4.198 4.350 -0.001 0.000 0.190 421 E C 2.158 178.836 176.600 0.130 0.000 0.985 421 E CA 0.635 57.179 56.400 0.241 0.000 0.802 421 E CB -0.093 29.740 29.700 0.221 0.000 0.762 421 E HN 0.170 nan 8.360 nan 0.000 0.448 422 R N 1.210 121.773 120.500 0.106 0.000 2.139 422 R HA -0.218 4.122 4.340 -0.001 0.000 0.243 422 R C 2.077 178.418 176.300 0.069 0.000 1.145 422 R CA 1.494 57.640 56.100 0.077 0.000 0.976 422 R CB 0.018 30.364 30.300 0.076 0.000 0.866 422 R HN 0.207 nan 8.270 nan 0.000 0.449 423 E N 0.182 120.431 120.200 0.082 0.000 2.001 423 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 423 E C 1.658 178.295 176.600 0.062 0.000 0.994 423 E CA 1.024 57.467 56.400 0.072 0.000 0.815 423 E CB 0.063 29.814 29.700 0.084 0.000 0.770 423 E HN 0.277 nan 8.360 nan 0.000 0.453 424 R N -0.566 119.980 120.500 0.077 0.000 2.377 424 R HA -0.046 4.293 4.340 -0.001 0.000 0.207 424 R C 1.175 177.487 176.300 0.020 0.000 1.075 424 R CA 0.564 56.692 56.100 0.047 0.000 1.035 424 R CB -0.041 30.286 30.300 0.045 0.000 0.857 424 R HN 0.473 nan 8.270 nan 0.000 0.475 425 G N 0.468 109.285 108.800 0.028 0.000 2.176 425 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.253 425 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.253 425 G C 0.289 175.194 174.900 0.009 0.000 0.979 425 G CA 0.158 45.267 45.100 0.015 0.000 0.641 425 G HN 0.196 nan 8.290 nan 0.000 0.530 426 M N 0.269 119.875 119.600 0.011 0.000 2.114 426 M HA 0.418 4.897 4.480 -0.001 0.000 0.293 426 M C 0.674 176.990 176.300 0.026 0.000 1.201 426 M CA -0.010 55.291 55.300 0.001 0.000 1.107 426 M CB 0.486 33.076 32.600 -0.018 0.000 1.405 426 M HN 0.245 nan 8.290 nan 0.000 0.486 427 E N 1.477 121.690 120.200 0.021 0.000 2.197 427 E HA 0.229 4.578 4.350 -0.001 0.000 0.281 427 E C -0.852 175.776 176.600 0.047 0.000 0.995 427 E CA -0.802 55.615 56.400 0.030 0.000 0.808 427 E CB 0.793 30.504 29.700 0.018 0.000 1.093 427 E HN 0.361 nan 8.360 nan 0.000 0.394 428 I N 3.092 123.694 120.570 0.054 0.000 2.845 428 I HA -0.099 4.070 4.170 -0.001 0.000 0.296 428 I C 0.652 176.797 176.117 0.046 0.000 1.216 428 I CA 0.611 61.948 61.300 0.062 0.000 1.438 428 I CB 0.139 38.177 38.000 0.063 0.000 1.342 428 I HN 0.462 nan 8.210 nan 0.000 0.577 429 S N 6.971 122.694 115.700 0.038 0.000 2.693 429 S HA 0.395 4.864 4.470 -0.001 0.000 0.276 429 S C -2.170 172.421 174.600 -0.016 0.000 1.192 429 S CA -0.987 57.214 58.200 0.001 0.000 0.994 429 S CB 0.928 64.111 63.200 -0.029 0.000 1.012 429 S HN 0.449 nan 8.310 nan 0.000 0.550 430 P HA 0.114 nan 4.420 nan 0.000 0.262 430 P C 0.070 177.351 177.300 -0.032 0.000 1.182 430 P CA 0.601 63.691 63.100 -0.018 0.000 0.761 430 P CB -0.039 31.651 31.700 -0.017 0.000 0.795 431 M N -0.146 119.492 119.600 0.062 0.000 2.856 431 M HA -0.261 4.219 4.480 -0.001 0.000 0.189 431 M C 0.096 176.544 176.300 0.246 0.000 0.612 431 M CA 0.605 56.004 55.300 0.165 0.000 0.673 431 M CB -2.667 30.055 32.600 0.203 0.000 2.440 431 M HN 0.347 nan 8.290 nan 0.000 0.437 432 C N -0.185 119.212 119.300 0.162 0.000 3.038 432 C HA 0.187 4.647 4.460 -0.001 0.000 0.279 432 C C 0.952 176.127 174.990 0.307 0.000 1.276 432 C CA -0.373 58.790 59.018 0.242 0.000 1.697 432 C CB -0.311 27.462 27.740 0.055 0.000 2.032 432 C HN 0.438 nan 8.230 nan 0.000 0.636 433 D N 1.784 122.311 120.400 0.212 0.000 2.396 433 D HA 0.082 4.721 4.640 -0.001 0.000 0.225 433 D C 1.155 177.383 176.300 -0.119 0.000 1.121 433 D CA 0.030 54.068 54.000 0.063 0.000 0.853 433 D CB 0.829 41.670 40.800 0.068 0.000 1.043 433 D HN 0.502 nan 8.370 nan 0.000 0.500 434 K N 3.228 123.297 120.400 -0.552 0.000 2.283 434 K HA -0.134 4.185 4.320 -0.001 0.000 0.202 434 K C 0.950 177.129 176.600 -0.702 0.000 1.048 434 K CA 0.932 56.459 56.287 -1.266 0.000 0.948 434 K CB 0.045 31.659 32.500 -1.477 0.000 0.742 434 K HN 0.429 nan 8.250 nan 0.000 0.458 435 H N 1.155 120.074 119.070 -0.252 0.000 2.482 435 H HA 0.000 4.555 4.556 -0.001 0.000 0.286 435 H C 1.549 176.825 175.328 -0.086 0.000 1.017 435 H CA 1.762 57.724 56.048 -0.144 0.000 1.322 435 H CB 0.413 30.119 29.762 -0.093 0.000 1.426 435 H HN 0.524 nan 8.280 nan 0.000 0.546 436 T N -2.022 112.557 114.554 0.041 0.000 3.129 436 T HA 0.516 4.865 4.350 -0.001 0.000 0.267 436 T C 0.834 175.568 174.700 0.056 0.000 1.018 436 T CA -0.087 62.042 62.100 0.048 0.000 0.903 436 T CB -0.066 68.836 68.868 0.057 0.000 1.067 436 T HN 0.266 nan 8.240 nan 0.000 0.549 437 A N 0.984 123.837 122.820 0.055 0.000 2.498 437 A HA 0.565 4.884 4.320 -0.001 0.000 0.239 437 A C 0.562 178.215 177.584 0.116 0.000 1.068 437 A CA -0.315 51.811 52.037 0.147 0.000 0.766 437 A CB 0.212 19.391 19.000 0.298 0.000 1.003 437 A HN 0.418 nan 8.150 nan 0.000 0.497 438 S N 2.331 118.101 115.700 0.117 0.000 2.112 438 S HA 0.319 4.788 4.470 -0.001 0.000 0.151 438 S C 0.979 175.629 174.600 0.083 0.000 1.723 438 S CA -0.382 57.870 58.200 0.086 0.000 1.263 438 S CB -0.278 62.961 63.200 0.065 0.000 1.194 438 S HN 0.581 nan 8.310 nan 0.000 0.419 439 V N 3.247 123.219 119.914 0.097 0.000 2.231 439 V HA -0.236 3.883 4.120 -0.001 0.000 0.250 439 V C 2.339 178.457 176.094 0.038 0.000 1.058 439 V CA 2.347 64.686 62.300 0.065 0.000 1.022 439 V CB -0.699 31.184 31.823 0.101 0.000 0.640 439 V HN 0.633 nan 8.190 nan 0.000 0.445 440 E N -0.011 120.259 120.200 0.118 0.000 2.077 440 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 440 E C 2.221 178.875 176.600 0.090 0.000 0.989 440 E CA 1.260 57.775 56.400 0.191 0.000 0.800 440 E CB -0.326 29.483 29.700 0.181 0.000 0.746 440 E HN 0.546 nan 8.360 nan 0.000 0.452 441 K N 0.158 120.599 120.400 0.067 0.000 2.057 441 K HA -0.029 4.290 4.320 -0.001 0.000 0.206 441 K C 2.353 178.988 176.600 0.059 0.000 1.050 441 K CA 1.271 57.594 56.287 0.060 0.000 0.935 441 K CB -0.118 32.413 32.500 0.052 0.000 0.715 441 K HN -0.020 nan 8.250 nan 0.000 0.439 442 S N 1.042 116.769 115.700 0.045 0.000 2.370 442 S HA -0.155 4.315 4.470 -0.001 0.000 0.226 442 S C 1.882 176.523 174.600 0.067 0.000 1.033 442 S CA 1.128 59.359 58.200 0.052 0.000 1.011 442 S CB -0.140 63.076 63.200 0.027 0.000 0.852 442 S HN 0.261 nan 8.310 nan 0.000 0.457 443 Q N 0.676 120.456 119.800 -0.034 0.000 2.084 443 Q HA -0.031 4.308 4.340 -0.001 0.000 0.202 443 Q C 2.434 178.514 176.000 0.132 0.000 0.978 443 Q CA 1.023 56.810 55.803 -0.026 0.000 0.844 443 Q CB -0.873 27.528 28.738 -0.562 0.000 0.898 443 Q HN 0.441 nan 8.270 nan 0.000 0.426 444 V N 0.224 120.199 119.914 0.100 0.000 2.407 444 V HA -0.181 3.938 4.120 -0.001 0.000 0.248 444 V C 2.265 178.450 176.094 0.152 0.000 1.055 444 V CA 1.882 64.268 62.300 0.143 0.000 1.049 444 V CB -1.102 30.796 31.823 0.124 0.000 0.662 444 V HN 0.431 nan 8.190 nan 0.000 0.455 445 G N -0.893 108.002 108.800 0.159 0.000 2.402 445 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.216 445 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.216 445 G C 1.520 176.592 174.900 0.287 0.000 1.162 445 G CA 0.793 46.000 45.100 0.179 0.000 0.777 445 G HN 0.444 nan 8.290 nan 0.000 0.539 446 F N 1.719 121.745 119.950 0.127 0.000 2.095 446 F HA -0.054 4.473 4.527 -0.001 0.000 0.298 446 F C 2.442 178.324 175.800 0.137 0.000 1.104 446 F CA 1.040 59.123 58.000 0.137 0.000 1.232 446 F CB -0.358 38.689 39.000 0.077 0.000 0.987 446 F HN 0.113 nan 8.300 nan 0.000 0.475 447 I N -0.001 120.607 120.570 0.064 0.000 2.179 447 I HA -0.291 3.878 4.170 -0.001 0.000 0.242 447 I C 1.997 178.154 176.117 0.066 0.000 1.088 447 I CA 1.659 62.944 61.300 -0.025 0.000 1.357 447 I CB -0.597 37.453 38.000 0.084 0.000 1.051 447 I HN 0.052 nan 8.210 nan 0.000 0.409 448 D N -0.323 120.150 120.400 0.123 0.000 2.183 448 D HA -0.190 4.449 4.640 -0.001 0.000 0.203 448 D C 1.836 178.272 176.300 0.226 0.000 0.969 448 D CA 1.184 55.274 54.000 0.149 0.000 0.842 448 D CB -0.084 40.787 40.800 0.119 0.000 0.957 448 D HN 0.348 nan 8.370 nan 0.000 0.484 449 Y N 0.150 120.493 120.300 0.072 0.000 2.397 449 Y HA 0.174 4.723 4.550 -0.001 0.000 0.292 449 Y C 1.722 177.660 175.900 0.063 0.000 1.115 449 Y CA 0.826 58.977 58.100 0.084 0.000 1.208 449 Y CB 0.186 38.707 38.460 0.103 0.000 1.046 449 Y HN -0.135 nan 8.280 nan 0.000 0.552 450 I N -2.776 117.703 120.570 -0.151 0.000 3.746 450 I HA -0.037 4.132 4.170 -0.001 0.000 0.262 450 I C 1.889 177.849 176.117 -0.262 0.000 1.153 450 I CA 0.524 61.606 61.300 -0.364 0.000 1.395 450 I CB -0.148 37.511 38.000 -0.568 0.000 1.589 450 I HN -0.249 nan 8.210 nan 0.000 0.441 451 V N 1.125 120.796 119.914 -0.405 0.000 2.233 451 V HA -0.359 3.760 4.120 -0.001 0.000 0.247 451 V C 2.501 178.652 176.094 0.095 0.000 1.050 451 V CA 2.739 64.920 62.300 -0.198 0.000 1.010 451 V CB -1.015 30.597 31.823 -0.352 0.000 0.637 451 V HN 0.485 nan 8.190 nan 0.000 0.444 452 H N 1.224 120.302 119.070 0.013 0.000 2.319 452 H HA -0.103 4.452 4.556 -0.002 0.000 0.299 452 H C -0.092 175.307 175.328 0.118 0.000 1.092 452 H CA 2.387 58.489 56.048 0.090 0.000 1.302 452 H CB -1.278 28.522 29.762 0.064 0.000 1.373 452 H HN 0.332 nan 8.280 nan 0.000 0.497 453 P HA -0.160 nan 4.420 nan 0.000 0.215 453 P C 1.689 178.984 177.300 -0.009 0.000 1.153 453 P CA 1.202 64.310 63.100 0.013 0.000 0.853 453 P CB -0.077 31.678 31.700 0.092 0.000 0.788 454 L N -1.588 119.655 121.223 0.033 0.000 1.994 454 L HA -0.068 4.271 4.340 -0.001 0.000 0.208 454 L C 2.055 178.876 176.870 -0.081 0.000 1.071 454 L CA 1.809 56.637 54.840 -0.019 0.000 0.745 454 L CB -1.524 40.509 42.059 -0.043 0.000 0.892 454 L HN -0.041 nan 8.230 nan 0.000 0.431 455 W N 0.273 121.544 121.300 -0.048 0.000 2.425 455 W HA -0.125 4.534 4.660 -0.002 0.000 0.277 455 W C 2.631 179.132 176.519 -0.029 0.000 1.231 455 W CA 1.350 58.684 57.345 -0.017 0.000 1.248 455 W CB -0.091 29.330 29.460 -0.064 0.000 1.117 455 W HN 0.325 nan 8.180 nan 0.000 0.568 456 E N -0.360 119.847 120.200 0.012 0.000 2.072 456 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 456 E C 1.838 178.436 176.600 -0.003 0.000 0.985 456 E CA 1.856 58.203 56.400 -0.088 0.000 0.801 456 E CB -0.065 29.452 29.700 -0.305 0.000 0.750 456 E HN 0.107 nan 8.360 nan 0.000 0.452 457 T N 0.757 115.312 114.554 0.002 0.000 2.777 457 T HA -0.159 4.190 4.350 -0.001 0.000 0.266 457 T C 1.278 175.988 174.700 0.018 0.000 1.040 457 T CA 0.990 63.089 62.100 -0.001 0.000 1.141 457 T CB -0.430 68.433 68.868 -0.007 0.000 0.868 457 T HN 0.427 nan 8.240 nan 0.000 0.444 458 W N 2.270 123.500 121.300 -0.117 0.000 2.358 458 W HA -0.088 4.571 4.660 -0.001 0.000 0.303 458 W C 2.457 178.949 176.519 -0.046 0.000 1.208 458 W CA 1.233 58.501 57.345 -0.129 0.000 1.274 458 W CB -0.534 28.753 29.460 -0.288 0.000 1.138 458 W HN 0.300 nan 8.180 nan 0.000 0.515 459 A N 0.456 123.364 122.820 0.147 0.000 1.978 459 A HA -0.260 4.059 4.320 -0.001 0.000 0.220 459 A C 1.605 179.144 177.584 -0.074 0.000 1.170 459 A CA 2.276 54.352 52.037 0.065 0.000 0.636 459 A CB -1.096 17.981 19.000 0.129 0.000 0.810 459 A HN 0.329 nan 8.150 nan 0.000 0.448 460 D N -0.902 119.450 120.400 -0.079 0.000 2.117 460 D HA -0.107 4.533 4.640 -0.001 0.000 0.198 460 D C 1.803 178.004 176.300 -0.165 0.000 0.982 460 D CA 1.106 55.049 54.000 -0.096 0.000 0.828 460 D CB -0.106 40.651 40.800 -0.071 0.000 0.967 460 D HN 0.305 nan 8.370 nan 0.000 0.464 461 L N 0.199 121.264 121.223 -0.263 0.000 2.027 461 L HA -0.074 4.265 4.340 -0.001 0.000 0.206 461 L C 1.946 178.589 176.870 -0.377 0.000 1.074 461 L CA 1.324 55.958 54.840 -0.344 0.000 0.745 461 L CB -0.363 41.400 42.059 -0.493 0.000 0.898 461 L HN 0.141 nan 8.230 nan 0.000 0.433 462 V N -2.125 117.496 119.914 -0.489 0.000 3.633 462 V HA 0.092 4.211 4.120 -0.001 0.000 0.283 462 V C 1.035 177.018 176.094 -0.186 0.000 1.305 462 V CA -0.246 61.840 62.300 -0.357 0.000 1.153 462 V CB -1.441 30.131 31.823 -0.417 0.000 0.950 462 V HN 0.542 nan 8.190 nan 0.000 0.432 463 Q N 3.060 122.766 119.800 -0.157 0.000 2.485 463 Q HA -0.033 4.306 4.340 -0.001 0.000 0.348 463 Q C -1.470 174.487 176.000 -0.072 0.000 1.097 463 Q CA 0.211 55.959 55.803 -0.090 0.000 1.079 463 Q CB 0.827 29.517 28.738 -0.080 0.000 1.108 463 Q HN 0.516 nan 8.270 nan 0.000 0.400 464 P HA 0.127 nan 4.420 nan 0.000 0.262 464 P C -0.674 176.610 177.300 -0.026 0.000 1.651 464 P CA -0.191 62.890 63.100 -0.033 0.000 1.119 464 P CB 0.517 32.203 31.700 -0.023 0.000 1.552 465 D N 1.311 121.692 120.400 -0.031 0.000 2.218 465 D HA -0.087 4.552 4.640 -0.001 0.000 0.204 465 D C 1.564 177.860 176.300 -0.006 0.000 0.976 465 D CA 1.135 55.126 54.000 -0.015 0.000 0.853 465 D CB -0.131 40.666 40.800 -0.005 0.000 0.939 465 D HN 0.257 nan 8.370 nan 0.000 0.481 466 A N 0.311 123.146 122.820 0.026 0.000 2.460 466 A HA 0.068 4.387 4.320 -0.001 0.000 0.258 466 A C 1.782 179.366 177.584 0.001 0.000 1.300 466 A CA -0.092 51.971 52.037 0.044 0.000 0.913 466 A CB 0.201 19.355 19.000 0.257 0.000 1.031 466 A HN -0.076 nan 8.150 nan 0.000 0.512 467 Q N 1.089 120.883 119.800 -0.010 0.000 2.061 467 Q HA -0.192 4.147 4.340 -0.001 0.000 0.204 467 Q C 0.972 176.956 176.000 -0.027 0.000 0.984 467 Q CA 2.396 58.195 55.803 -0.007 0.000 0.846 467 Q CB -0.223 28.512 28.738 -0.004 0.000 0.902 467 Q HN 0.580 nan 8.270 nan 0.000 0.421 468 D N -0.497 119.871 120.400 -0.053 0.000 2.178 468 D HA -0.106 4.533 4.640 -0.001 0.000 0.201 468 D C 1.799 178.037 176.300 -0.103 0.000 0.980 468 D CA 0.908 54.872 54.000 -0.060 0.000 0.842 468 D CB -0.094 40.672 40.800 -0.057 0.000 0.948 468 D HN 0.362 nan 8.370 nan 0.000 0.472 469 I N -0.004 120.448 120.570 -0.197 0.000 2.252 469 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 469 I C 2.095 178.085 176.117 -0.212 0.000 1.102 469 I CA 0.351 61.458 61.300 -0.322 0.000 1.385 469 I CB 0.054 37.684 38.000 -0.617 0.000 1.064 469 I HN -0.002 nan 8.210 nan 0.000 0.414 470 L N 0.646 121.810 121.223 -0.099 0.000 2.017 470 L HA -0.242 4.097 4.340 -0.001 0.000 0.208 470 L C 2.040 178.922 176.870 0.020 0.000 1.073 470 L CA 1.936 56.775 54.840 -0.003 0.000 0.745 470 L CB -0.833 41.260 42.059 0.057 0.000 0.894 470 L HN 0.204 nan 8.230 nan 0.000 0.432 471 D N -1.360 119.045 120.400 0.008 0.000 2.104 471 D HA -0.175 4.464 4.640 -0.001 0.000 0.194 471 D C 2.052 178.366 176.300 0.025 0.000 0.994 471 D CA 1.874 55.888 54.000 0.023 0.000 0.830 471 D CB -0.310 40.499 40.800 0.016 0.000 0.959 471 D HN 0.302 nan 8.370 nan 0.000 0.452 472 T N 1.223 115.779 114.554 0.002 0.000 2.788 472 T HA -0.125 4.225 4.350 -0.001 0.000 0.268 472 T C 1.909 176.622 174.700 0.023 0.000 1.044 472 T CA 0.452 62.563 62.100 0.017 0.000 1.139 472 T CB -0.299 68.577 68.868 0.015 0.000 0.867 472 T HN 0.027 nan 8.240 nan 0.000 0.454 473 L N 1.586 122.796 121.223 -0.022 0.000 2.046 473 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 473 L C 2.384 179.298 176.870 0.073 0.000 1.077 473 L CA 1.913 56.744 54.840 -0.015 0.000 0.747 473 L CB -0.676 41.351 42.059 -0.053 0.000 0.896 473 L HN 0.121 nan 8.230 nan 0.000 0.432 474 E N -0.258 119.987 120.200 0.076 0.000 2.077 474 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 474 E C 1.805 178.469 176.600 0.107 0.000 0.989 474 E CA 1.758 58.204 56.400 0.077 0.000 0.800 474 E CB -0.261 29.476 29.700 0.061 0.000 0.746 474 E HN 0.563 nan 8.360 nan 0.000 0.452 475 D N 0.049 120.515 120.400 0.109 0.000 2.097 475 D HA -0.127 4.512 4.640 -0.001 0.000 0.197 475 D C 1.587 178.018 176.300 0.218 0.000 0.984 475 D CA 0.981 55.063 54.000 0.137 0.000 0.826 475 D CB -0.487 40.375 40.800 0.103 0.000 0.973 475 D HN 0.207 nan 8.370 nan 0.000 0.460 476 N N 0.910 119.755 118.700 0.241 0.000 2.166 476 N HA -0.150 4.589 4.740 -0.001 0.000 0.186 476 N C 1.786 177.615 175.510 0.530 0.000 1.019 476 N CA 0.476 53.769 53.050 0.405 0.000 0.856 476 N CB -0.244 38.534 38.487 0.485 0.000 0.993 476 N HN 0.275 nan 8.380 nan 0.000 0.426 477 R N 1.115 121.837 120.500 0.370 0.000 2.080 477 R HA -0.045 4.294 4.340 -0.001 0.000 0.236 477 R C 1.229 177.707 176.300 0.296 0.000 1.137 477 R CA 1.378 57.675 56.100 0.328 0.000 0.943 477 R CB -0.080 30.327 30.300 0.179 0.000 0.846 477 R HN 0.195 nan 8.270 nan 0.000 0.431 478 N N -0.190 118.646 118.700 0.226 0.000 2.309 478 N HA -0.185 4.555 4.740 -0.001 0.000 0.182 478 N C 1.248 176.863 175.510 0.175 0.000 1.018 478 N CA 1.125 54.273 53.050 0.164 0.000 0.876 478 N CB -0.419 38.139 38.487 0.118 0.000 0.972 478 N HN 0.398 nan 8.380 nan 0.000 0.434 479 W N 1.058 122.405 121.300 0.078 0.000 2.379 479 W HA -0.128 4.531 4.660 -0.002 0.000 0.307 479 W C 1.758 178.258 176.519 -0.032 0.000 1.200 479 W CA 1.110 58.452 57.345 -0.006 0.000 1.297 479 W CB -0.592 28.832 29.460 -0.061 0.000 1.140 479 W HN -0.030 nan 8.180 nan 0.000 0.507 480 Y N 0.683 121.114 120.300 0.219 0.000 2.274 480 Y HA -0.267 4.282 4.550 -0.001 0.000 0.290 480 Y C 2.669 178.507 175.900 -0.103 0.000 1.145 480 Y CA 2.241 60.350 58.100 0.015 0.000 1.203 480 Y CB -1.061 37.520 38.460 0.200 0.000 0.984 480 Y HN 0.077 nan 8.280 nan 0.000 0.533 481 Q N 0.440 120.313 119.800 0.122 0.000 2.079 481 Q HA -0.155 4.185 4.340 -0.001 0.000 0.200 481 Q C 2.210 178.177 176.000 -0.055 0.000 0.974 481 Q CA 2.144 57.976 55.803 0.048 0.000 0.840 481 Q CB -0.551 28.225 28.738 0.064 0.000 0.898 481 Q HN 0.364 nan 8.270 nan 0.000 0.430 482 S N -1.266 114.354 115.700 -0.133 0.000 2.603 482 S HA 0.016 4.485 4.470 -0.001 0.000 0.229 482 S C 1.336 175.754 174.600 -0.304 0.000 0.972 482 S CA 0.451 58.536 58.200 -0.192 0.000 0.935 482 S CB -0.034 63.049 63.200 -0.196 0.000 0.769 482 S HN 0.320 nan 8.310 nan 0.000 0.536 483 M N 0.981 120.347 119.600 -0.390 0.000 2.371 483 M HA 0.449 4.929 4.480 -0.001 0.000 0.246 483 M C -0.029 176.150 176.300 -0.200 0.000 1.103 483 M CA -0.139 54.905 55.300 -0.426 0.000 1.010 483 M CB -0.419 31.715 32.600 -0.777 0.000 1.457 483 M HN 0.300 nan 8.290 nan 0.000 0.486 484 I N 2.331 122.832 120.570 -0.116 0.000 2.517 484 I HA 0.078 4.247 4.170 -0.001 0.000 0.285 484 I C -1.536 174.549 176.117 -0.054 0.000 1.106 484 I CA -1.358 59.914 61.300 -0.048 0.000 1.402 484 I CB 0.054 38.046 38.000 -0.014 0.000 1.399 484 I HN 0.021 nan 8.210 nan 0.000 0.535 485 P HA 0.000 nan 4.420 nan 0.000 0.216 485 P CA 0.000 63.079 63.100 -0.034 0.000 0.800 485 P CB 0.000 31.686 31.700 -0.023 0.000 0.726