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 1h1q_1_D DATA FIRST_RESID 175 DATA SEQUENCE VPDYHEDIHT YLREMEVKCK PKVGYMKKQP DITNSMRAIL VDWLVEVGEE DATA SEQUENCE YKLQNETLHL AVNYIDRFLS SMSVLRGKLQ LVGTAAMLLA SKFEEIYPPE DATA SEQUENCE VAEFVYITDD TYTKKQVLRM EHLVLKVLTF DLAAPTVNQF LTQYFLHQQP DATA SEQUENCE ANCKVESLAM FLGELSLIDA DPYLKYLPSV IAGAAFHLAL YTVTGQSWPE DATA SEQUENCE SLIRKTGYTL ESLKPCLMDL HQTYLKAPQH AQQSIREKYK NSKYHGVSLL DATA SEQUENCE NPPETLNL 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 175 V HA 0.000 nan 4.120 nan 0.000 0.244 175 V C 0.000 176.142 176.094 0.080 0.000 1.182 175 V CA 0.000 62.386 62.300 0.144 0.000 1.235 175 V CB 0.000 31.920 31.823 0.161 0.000 1.184 176 P HA 0.309 nan 4.420 nan 0.000 0.252 176 P C -0.426 176.769 177.300 -0.175 0.000 1.183 176 P CA 0.981 63.815 63.100 -0.443 0.000 0.973 176 P CB 0.062 31.384 31.700 -0.629 0.000 0.990 177 D N 0.133 120.454 120.400 -0.131 0.000 1.996 177 D HA -0.006 4.634 4.640 0.000 0.000 0.613 177 D C 0.242 176.302 176.300 -0.400 0.000 0.806 177 D CA 0.088 53.895 54.000 -0.322 0.000 1.127 177 D CB -0.435 40.023 40.800 -0.571 0.000 1.417 177 D HN 0.210 nan 8.370 nan 0.000 0.450 178 Y N -0.401 119.998 120.300 0.166 0.000 2.448 178 Y HA 0.280 4.830 4.550 0.000 0.000 0.257 178 Y C 1.532 177.549 175.900 0.194 0.000 1.089 178 Y CA -0.371 57.817 58.100 0.147 0.000 1.245 178 Y CB -0.161 38.361 38.460 0.104 0.000 1.282 178 Y HN -0.048 nan 8.280 nan 0.000 0.529 179 H N 0.722 119.895 119.070 0.172 0.000 2.265 179 H HA -0.183 4.373 4.556 0.000 0.000 0.293 179 H C 1.875 177.311 175.328 0.179 0.000 1.089 179 H CA 2.304 58.450 56.048 0.164 0.000 1.244 179 H CB -0.008 29.825 29.762 0.117 0.000 1.355 179 H HN 0.069 nan 8.280 nan 0.000 0.485 180 E N 0.186 120.541 120.200 0.257 0.000 2.160 180 E HA -0.118 4.233 4.350 0.000 0.000 0.195 180 E C 1.654 178.382 176.600 0.212 0.000 0.991 180 E CA 1.211 57.723 56.400 0.187 0.000 0.810 180 E CB -0.213 29.559 29.700 0.120 0.000 0.742 180 E HN 0.530 nan 8.360 nan 0.000 0.466 181 D N -0.775 119.765 120.400 0.234 0.000 2.137 181 D HA -0.048 4.592 4.640 0.000 0.000 0.202 181 D C 1.871 178.313 176.300 0.236 0.000 0.970 181 D CA 0.624 54.756 54.000 0.220 0.000 0.837 181 D CB -0.146 40.789 40.800 0.224 0.000 0.981 181 D HN 0.219 nan 8.370 nan 0.000 0.475 182 I N -0.040 120.671 120.570 0.235 0.000 2.353 182 I HA -0.197 3.973 4.170 0.000 0.000 0.248 182 I C 2.238 178.532 176.117 0.295 0.000 1.119 182 I CA 0.960 62.401 61.300 0.235 0.000 1.417 182 I CB -0.211 37.876 38.000 0.145 0.000 1.078 182 I HN 0.073 nan 8.210 nan 0.000 0.421 183 H N 0.290 119.484 119.070 0.206 0.000 2.357 183 H HA -0.142 4.414 4.556 0.000 0.000 0.301 183 H C 2.267 177.719 175.328 0.206 0.000 1.082 183 H CA 1.967 58.163 56.048 0.246 0.000 1.342 183 H CB 0.146 30.036 29.762 0.212 0.000 1.389 183 H HN 0.102 nan 8.280 nan 0.000 0.511 184 T N -0.114 114.661 114.554 0.369 0.000 2.708 184 T HA -0.219 4.131 4.350 0.000 0.000 0.266 184 T C 1.497 176.340 174.700 0.238 0.000 1.037 184 T CA 1.572 63.834 62.100 0.270 0.000 1.146 184 T CB -0.602 68.395 68.868 0.215 0.000 0.865 184 T HN 0.412 nan 8.240 nan 0.000 0.435 185 Y N 1.777 122.153 120.300 0.126 0.000 2.114 185 Y HA -0.051 4.500 4.550 0.000 0.000 0.284 185 Y C 2.053 178.010 175.900 0.095 0.000 1.143 185 Y CA 1.013 59.167 58.100 0.091 0.000 1.135 185 Y CB -0.711 37.791 38.460 0.071 0.000 0.980 185 Y HN 0.120 nan 8.280 nan 0.000 0.499 186 L N -0.209 121.023 121.223 0.015 0.000 2.081 186 L HA -0.309 4.031 4.340 0.000 0.000 0.212 186 L C 2.629 179.535 176.870 0.061 0.000 1.080 186 L CA 1.400 56.229 54.840 -0.018 0.000 0.754 186 L CB -0.584 41.565 42.059 0.150 0.000 0.893 186 L HN 0.155 nan 8.230 nan 0.000 0.433 187 R N 0.053 120.586 120.500 0.054 0.000 2.096 187 R HA -0.175 4.165 4.340 0.000 0.000 0.235 187 R C 2.052 178.354 176.300 0.002 0.000 1.127 187 R CA 1.499 57.604 56.100 0.009 0.000 0.968 187 R CB -0.546 29.740 30.300 -0.024 0.000 0.861 187 R HN 0.575 nan 8.270 nan 0.000 0.440 188 E N 0.231 120.415 120.200 -0.028 0.000 2.015 188 E HA -0.161 4.189 4.350 0.000 0.000 0.191 188 E C 1.752 178.296 176.600 -0.094 0.000 0.991 188 E CA 0.969 57.346 56.400 -0.039 0.000 0.802 188 E CB 0.032 29.724 29.700 -0.013 0.000 0.759 188 E HN -0.015 nan 8.360 nan 0.000 0.447 189 M N 1.255 120.706 119.600 -0.250 0.000 2.080 189 M HA -0.197 4.283 4.480 0.000 0.000 0.260 189 M C 2.303 178.541 176.300 -0.104 0.000 1.068 189 M CA 2.044 57.192 55.300 -0.254 0.000 1.109 189 M CB -1.446 30.904 32.600 -0.416 0.000 1.342 189 M HN 0.337 nan 8.290 nan 0.000 0.405 190 E N 0.213 120.388 120.200 -0.041 0.000 2.114 190 E HA -0.194 4.157 4.350 0.000 0.000 0.199 190 E C 1.841 178.466 176.600 0.042 0.000 1.008 190 E CA 2.083 58.515 56.400 0.052 0.000 0.810 190 E CB -0.067 29.754 29.700 0.201 0.000 0.739 190 E HN 0.299 nan 8.360 nan 0.000 0.456 191 V N 0.820 120.751 119.914 0.028 0.000 2.407 191 V HA -0.182 3.938 4.120 0.000 0.000 0.245 191 V C 2.271 178.372 176.094 0.012 0.000 1.041 191 V CA 2.105 64.422 62.300 0.029 0.000 1.040 191 V CB -0.383 31.457 31.823 0.028 0.000 0.671 191 V HN 0.255 nan 8.190 nan 0.000 0.455 192 K N -0.780 119.615 120.400 -0.007 0.000 2.057 192 K HA -0.135 4.185 4.320 0.000 0.000 0.206 192 K C 1.956 178.551 176.600 -0.008 0.000 1.050 192 K CA 1.599 57.880 56.287 -0.009 0.000 0.935 192 K CB -0.426 32.064 32.500 -0.017 0.000 0.715 192 K HN 0.360 nan 8.250 nan 0.000 0.439 193 C N 1.818 121.109 119.300 -0.015 0.000 2.546 193 C HA 0.071 4.532 4.460 0.000 0.000 0.275 193 C C 0.955 175.955 174.990 0.016 0.000 1.393 193 C CA -0.591 58.424 59.018 -0.004 0.000 1.703 193 C CB -1.425 26.304 27.740 -0.019 0.000 1.710 193 C HN 0.261 nan 8.230 nan 0.000 0.581 194 K N 1.809 122.223 120.400 0.024 0.000 2.382 194 K HA 0.218 4.538 4.320 0.000 0.000 0.275 194 K C -2.334 174.291 176.600 0.042 0.000 1.009 194 K CA -0.457 55.852 56.287 0.037 0.000 0.970 194 K CB 0.323 32.843 32.500 0.035 0.000 0.934 194 K HN 0.076 nan 8.250 nan 0.000 0.479 195 P HA 0.148 nan 4.420 nan 0.000 0.281 195 P C -1.664 175.690 177.300 0.090 0.000 1.264 195 P CA -0.674 62.478 63.100 0.087 0.000 0.824 195 P CB 0.593 32.387 31.700 0.157 0.000 1.092 196 K N 1.266 121.735 120.400 0.115 0.000 2.351 196 K HA 0.070 4.391 4.320 0.000 0.000 0.287 196 K C 0.499 177.161 176.600 0.103 0.000 1.068 196 K CA -0.171 56.175 56.287 0.098 0.000 0.998 196 K CB -0.135 32.422 32.500 0.096 0.000 0.968 196 K HN 0.072 nan 8.250 nan 0.000 0.464 197 V N 4.057 123.981 119.914 0.017 0.000 2.453 197 V HA -0.207 3.914 4.120 0.000 0.000 0.252 197 V C 1.837 177.876 176.094 -0.093 0.000 1.068 197 V CA 2.225 64.493 62.300 -0.053 0.000 1.070 197 V CB -0.497 31.279 31.823 -0.079 0.000 0.664 197 V HN 1.010 nan 8.190 nan 0.000 0.461 198 G N -1.332 107.439 108.800 -0.048 0.000 3.448 198 G HA2 0.018 3.978 3.960 0.000 0.000 0.261 198 G HA3 0.018 3.978 3.960 0.000 0.000 0.261 198 G C 0.962 175.848 174.900 -0.024 0.000 1.173 198 G CA 0.282 45.344 45.100 -0.064 0.000 0.835 198 G HN 0.660 nan 8.290 nan 0.000 0.534 199 Y N -0.346 119.942 120.300 -0.020 0.000 2.207 199 Y HA -0.084 4.466 4.550 0.000 0.000 0.287 199 Y C 2.285 178.179 175.900 -0.010 0.000 1.156 199 Y CA 1.315 59.406 58.100 -0.016 0.000 1.182 199 Y CB -0.489 37.965 38.460 -0.011 0.000 0.979 199 Y HN 0.173 nan 8.280 nan 0.000 0.521 200 M N 1.191 120.653 119.600 -0.230 0.000 2.108 200 M HA -0.159 4.321 4.480 0.000 0.000 0.261 200 M C 2.046 178.342 176.300 -0.007 0.000 1.066 200 M CA 1.727 56.979 55.300 -0.080 0.000 1.107 200 M CB -0.500 31.959 32.600 -0.235 0.000 1.356 200 M HN 0.244 nan 8.290 nan 0.000 0.406 201 K N 0.067 120.445 120.400 -0.036 0.000 2.160 201 K HA -0.167 4.153 4.320 0.000 0.000 0.206 201 K C 0.627 177.234 176.600 0.012 0.000 1.047 201 K CA 1.300 57.577 56.287 -0.016 0.000 0.930 201 K CB -0.172 32.312 32.500 -0.028 0.000 0.720 201 K HN 0.469 nan 8.250 nan 0.000 0.450 202 K N 0.660 121.083 120.400 0.037 0.000 2.699 202 K HA 0.151 4.472 4.320 0.000 0.000 0.210 202 K C -0.167 176.466 176.600 0.056 0.000 1.076 202 K CA -0.089 56.221 56.287 0.037 0.000 1.109 202 K CB 0.734 33.250 32.500 0.026 0.000 0.862 202 K HN -0.065 nan 8.250 nan 0.000 0.470 203 Q N 2.254 122.100 119.800 0.077 0.000 2.466 203 Q HA 0.164 4.504 4.340 0.000 0.000 0.242 203 Q C -1.825 174.207 176.000 0.054 0.000 1.046 203 Q CA -1.777 54.077 55.803 0.085 0.000 0.841 203 Q CB 1.685 30.514 28.738 0.151 0.000 1.193 203 Q HN 0.053 nan 8.270 nan 0.000 0.508 204 P HA -0.201 nan 4.420 nan 0.000 0.216 204 P C 0.487 177.802 177.300 0.025 0.000 1.154 204 P CA 1.542 64.656 63.100 0.024 0.000 0.865 204 P CB 0.571 32.281 31.700 0.017 0.000 0.789 205 D N -1.423 118.996 120.400 0.032 0.000 2.417 205 D HA 0.063 4.703 4.640 0.000 0.000 0.207 205 D C 0.671 176.996 176.300 0.041 0.000 1.075 205 D CA -0.085 53.934 54.000 0.032 0.000 0.851 205 D CB 0.196 41.013 40.800 0.028 0.000 0.976 205 D HN 0.041 nan 8.370 nan 0.000 0.505 206 I N -0.135 120.470 120.570 0.059 0.000 2.603 206 I HA 0.503 4.673 4.170 0.000 0.000 0.300 206 I C 0.051 176.208 176.117 0.068 0.000 1.017 206 I CA -0.683 60.658 61.300 0.069 0.000 1.098 206 I CB 1.017 39.072 38.000 0.091 0.000 1.279 206 I HN -0.168 nan 8.210 nan 0.000 0.437 207 T N 0.596 115.182 114.554 0.053 0.000 2.937 207 T HA 0.375 4.725 4.350 0.000 0.000 0.283 207 T C 0.745 175.465 174.700 0.034 0.000 1.012 207 T CA -0.784 61.335 62.100 0.031 0.000 0.997 207 T CB 1.475 70.355 68.868 0.021 0.000 1.136 207 T HN 0.615 nan 8.240 nan 0.000 0.551 208 N N 0.550 119.253 118.700 0.007 0.000 2.396 208 N HA -0.079 4.661 4.740 0.000 0.000 0.180 208 N C 1.952 177.484 175.510 0.037 0.000 1.028 208 N CA 1.227 54.282 53.050 0.008 0.000 0.893 208 N CB -0.110 38.363 38.487 -0.023 0.000 0.967 208 N HN 0.776 nan 8.380 nan 0.000 0.440 209 S N 0.493 116.213 115.700 0.034 0.000 2.458 209 S HA 0.069 4.539 4.470 0.000 0.000 0.223 209 S C 1.993 176.624 174.600 0.052 0.000 1.019 209 S CA 0.053 58.279 58.200 0.042 0.000 0.937 209 S CB -0.072 63.140 63.200 0.020 0.000 0.788 209 S HN 0.110 nan 8.310 nan 0.000 0.511 210 M N 1.292 120.922 119.600 0.049 0.000 2.175 210 M HA 0.059 4.539 4.480 0.000 0.000 0.264 210 M C 2.604 178.948 176.300 0.073 0.000 1.063 210 M CA 1.417 56.749 55.300 0.054 0.000 1.119 210 M CB -0.418 32.212 32.600 0.049 0.000 1.377 210 M HN 0.311 nan 8.290 nan 0.000 0.415 211 R N 0.947 121.497 120.500 0.084 0.000 2.127 211 R HA -0.142 4.198 4.340 0.000 0.000 0.238 211 R C 2.096 178.451 176.300 0.092 0.000 1.134 211 R CA 1.514 57.674 56.100 0.100 0.000 0.975 211 R CB -0.221 30.148 30.300 0.115 0.000 0.865 211 R HN 0.379 nan 8.270 nan 0.000 0.447 212 A N 1.130 124.002 122.820 0.087 0.000 1.858 212 A HA -0.164 4.157 4.320 0.000 0.000 0.216 212 A C 2.123 179.768 177.584 0.101 0.000 1.190 212 A CA 1.514 53.608 52.037 0.096 0.000 0.617 212 A CB -0.471 18.604 19.000 0.126 0.000 0.827 212 A HN 0.336 nan 8.150 nan 0.000 0.443 213 I N -0.717 119.915 120.570 0.104 0.000 2.252 213 I HA -0.203 3.967 4.170 0.000 0.000 0.245 213 I C 2.401 178.612 176.117 0.157 0.000 1.102 213 I CA 1.184 62.554 61.300 0.116 0.000 1.385 213 I CB -0.264 37.787 38.000 0.085 0.000 1.064 213 I HN 0.452 nan 8.210 nan 0.000 0.414 214 L N 0.413 121.721 121.223 0.140 0.000 2.012 214 L HA -0.159 4.182 4.340 0.000 0.000 0.210 214 L C 2.324 179.321 176.870 0.211 0.000 1.073 214 L CA 1.919 56.875 54.840 0.193 0.000 0.748 214 L CB -0.580 41.569 42.059 0.150 0.000 0.891 214 L HN 0.022 nan 8.230 nan 0.000 0.431 215 V N 0.097 120.086 119.914 0.124 0.000 2.515 215 V HA -0.248 3.872 4.120 0.000 0.000 0.250 215 V C 2.438 178.563 176.094 0.051 0.000 1.058 215 V CA 1.835 64.174 62.300 0.066 0.000 1.064 215 V CB -0.960 30.868 31.823 0.008 0.000 0.675 215 V HN 0.601 nan 8.190 nan 0.000 0.461 216 D N -0.908 119.540 120.400 0.080 0.000 2.097 216 D HA -0.256 4.385 4.640 0.000 0.000 0.195 216 D C 1.979 178.341 176.300 0.103 0.000 0.989 216 D CA 1.760 55.801 54.000 0.068 0.000 0.827 216 D CB 0.006 40.865 40.800 0.098 0.000 0.966 216 D HN 0.584 nan 8.370 nan 0.000 0.456 217 W N 1.720 123.031 121.300 0.019 0.000 2.333 217 W HA -0.153 4.507 4.660 0.000 0.000 0.316 217 W C 2.288 178.833 176.519 0.043 0.000 1.215 217 W CA 1.222 58.585 57.345 0.030 0.000 1.278 217 W CB -0.685 28.795 29.460 0.033 0.000 1.154 217 W HN -0.044 nan 8.180 nan 0.000 0.486 218 L N 0.322 121.480 121.223 -0.109 0.000 2.127 218 L HA -0.267 4.073 4.340 0.000 0.000 0.211 218 L C 2.205 178.940 176.870 -0.226 0.000 1.089 218 L CA 1.458 56.119 54.840 -0.299 0.000 0.757 218 L CB -1.126 40.881 42.059 -0.086 0.000 0.899 218 L HN -0.035 nan 8.230 nan 0.000 0.434 219 V N -1.357 118.482 119.914 -0.124 0.000 2.358 219 V HA -0.234 3.887 4.120 0.000 0.000 0.246 219 V C 2.222 178.248 176.094 -0.115 0.000 1.047 219 V CA 1.577 63.825 62.300 -0.087 0.000 1.035 219 V CB -0.679 31.115 31.823 -0.048 0.000 0.658 219 V HN 0.388 nan 8.190 nan 0.000 0.452 220 E N 0.638 120.751 120.200 -0.146 0.000 2.049 220 E HA -0.196 4.154 4.350 0.000 0.000 0.198 220 E C 2.264 178.729 176.600 -0.224 0.000 1.007 220 E CA 1.974 58.285 56.400 -0.150 0.000 0.809 220 E CB -0.343 29.300 29.700 -0.095 0.000 0.749 220 E HN 0.454 nan 8.360 nan 0.000 0.450 221 V N 0.611 120.273 119.914 -0.420 0.000 2.324 221 V HA -0.263 3.857 4.120 0.000 0.000 0.250 221 V C 2.307 178.358 176.094 -0.072 0.000 1.060 221 V CA 1.963 64.079 62.300 -0.307 0.000 1.042 221 V CB -1.138 30.370 31.823 -0.525 0.000 0.650 221 V HN 0.469 nan 8.190 nan 0.000 0.450 222 G N -0.244 108.509 108.800 -0.079 0.000 2.442 222 G HA2 -0.226 3.734 3.960 0.000 0.000 0.219 222 G HA3 -0.226 3.734 3.960 0.000 0.000 0.219 222 G C 1.476 176.391 174.900 0.025 0.000 1.141 222 G CA 0.821 45.927 45.100 0.009 0.000 0.763 222 G HN 0.534 nan 8.290 nan 0.000 0.554 223 E N 0.486 120.676 120.200 -0.017 0.000 2.072 223 E HA -0.080 4.270 4.350 0.000 0.000 0.190 223 E C 2.310 178.868 176.600 -0.069 0.000 0.982 223 E CA 1.134 57.522 56.400 -0.021 0.000 0.803 223 E CB -0.323 29.357 29.700 -0.033 0.000 0.755 223 E HN 0.516 nan 8.360 nan 0.000 0.453 224 E N 0.502 120.625 120.200 -0.129 0.000 2.097 224 E HA -0.195 4.155 4.350 0.000 0.000 0.196 224 E C 1.359 177.686 176.600 -0.455 0.000 1.000 224 E CA 1.343 57.564 56.400 -0.300 0.000 0.804 224 E CB -0.289 29.199 29.700 -0.354 0.000 0.740 224 E HN 0.351 nan 8.360 nan 0.000 0.454 225 Y N -0.295 119.961 120.300 -0.073 0.000 2.457 225 Y HA 0.300 4.851 4.550 0.000 0.000 0.263 225 Y C 0.054 175.939 175.900 -0.025 0.000 1.164 225 Y CA 0.173 58.233 58.100 -0.067 0.000 1.274 225 Y CB 0.414 38.795 38.460 -0.131 0.000 1.097 225 Y HN -0.144 nan 8.280 nan 0.000 0.523 226 K N 0.880 121.320 120.400 0.067 0.000 3.239 226 K HA -0.175 4.145 4.320 0.000 0.000 0.270 226 K C -1.166 175.488 176.600 0.091 0.000 1.049 226 K CA 0.087 56.410 56.287 0.060 0.000 0.769 226 K CB -1.778 30.743 32.500 0.036 0.000 1.305 226 K HN 0.270 nan 8.250 nan 0.000 0.469 227 L N 0.940 122.223 121.223 0.099 0.000 2.375 227 L HA 0.305 4.645 4.340 0.000 0.000 0.268 227 L C 1.111 178.032 176.870 0.085 0.000 1.058 227 L CA -1.196 53.704 54.840 0.099 0.000 0.803 227 L CB 0.818 42.944 42.059 0.112 0.000 1.212 227 L HN 0.095 nan 8.230 nan 0.000 0.451 228 Q N 1.122 120.967 119.800 0.076 0.000 2.395 228 Q HA 0.031 4.371 4.340 0.000 0.000 0.271 228 Q C 0.366 176.406 176.000 0.067 0.000 1.026 228 Q CA -0.055 55.787 55.803 0.065 0.000 0.900 228 Q CB 0.370 29.134 28.738 0.042 0.000 1.266 228 Q HN 0.479 nan 8.270 nan 0.000 0.430 229 N N 1.471 120.213 118.700 0.069 0.000 2.381 229 N HA -0.153 4.587 4.740 0.000 0.000 0.182 229 N C 1.271 176.805 175.510 0.041 0.000 1.025 229 N CA 0.504 53.601 53.050 0.079 0.000 0.888 229 N CB 0.172 38.705 38.487 0.076 0.000 0.965 229 N HN 0.473 nan 8.380 nan 0.000 0.438 230 E N 1.111 121.292 120.200 -0.032 0.000 2.035 230 E HA -0.157 4.193 4.350 0.000 0.000 0.204 230 E C 1.610 178.221 176.600 0.017 0.000 1.025 230 E CA 1.422 57.789 56.400 -0.055 0.000 0.835 230 E CB -0.831 28.852 29.700 -0.029 0.000 0.764 230 E HN 0.258 nan 8.360 nan 0.000 0.457 231 T N 2.489 117.060 114.554 0.028 0.000 2.624 231 T HA -0.244 4.107 4.350 0.000 0.000 0.266 231 T C 1.889 176.582 174.700 -0.011 0.000 1.050 231 T CA 1.719 63.833 62.100 0.023 0.000 1.163 231 T CB -0.607 68.298 68.868 0.062 0.000 0.861 231 T HN 0.187 nan 8.240 nan 0.000 0.443 232 L N -0.220 121.023 121.223 0.033 0.000 2.013 232 L HA -0.246 4.094 4.340 0.000 0.000 0.212 232 L C 2.491 179.338 176.870 -0.038 0.000 1.073 232 L CA 2.139 56.986 54.840 0.011 0.000 0.753 232 L CB -0.489 41.616 42.059 0.075 0.000 0.890 232 L HN 0.402 nan 8.230 nan 0.000 0.432 233 H N -0.315 118.680 119.070 -0.125 0.000 2.267 233 H HA -0.186 4.370 4.556 0.000 0.000 0.297 233 H C 2.240 177.422 175.328 -0.243 0.000 1.080 233 H CA 2.071 58.028 56.048 -0.152 0.000 1.278 233 H CB -0.461 29.221 29.762 -0.132 0.000 1.365 233 H HN 0.224 nan 8.280 nan 0.000 0.489 234 L N -0.243 120.851 121.223 -0.216 0.000 2.043 234 L HA -0.274 4.066 4.340 0.000 0.000 0.212 234 L C 2.697 178.977 176.870 -0.984 0.000 1.075 234 L CA 1.097 55.564 54.840 -0.622 0.000 0.752 234 L CB -0.607 41.113 42.059 -0.565 0.000 0.891 234 L HN 0.363 nan 8.230 nan 0.000 0.432 235 A N -0.405 122.104 122.820 -0.519 0.000 1.877 235 A HA -0.161 4.159 4.320 0.000 0.000 0.216 235 A C 2.317 179.766 177.584 -0.226 0.000 1.186 235 A CA 1.970 53.806 52.037 -0.335 0.000 0.620 235 A CB -0.850 18.066 19.000 -0.140 0.000 0.822 235 A HN 0.204 nan 8.150 nan 0.000 0.443 236 V N 1.057 120.859 119.914 -0.188 0.000 2.343 236 V HA -0.290 3.830 4.120 0.000 0.000 0.247 236 V C 2.442 178.495 176.094 -0.068 0.000 1.051 236 V CA 2.110 64.347 62.300 -0.104 0.000 1.036 236 V CB -1.113 30.632 31.823 -0.129 0.000 0.654 236 V HN 0.761 nan 8.190 nan 0.000 0.451 237 N N -0.269 118.357 118.700 -0.123 0.000 2.018 237 N HA -0.253 4.487 4.740 0.000 0.000 0.196 237 N C 2.046 177.610 175.510 0.089 0.000 1.043 237 N CA 2.230 55.258 53.050 -0.037 0.000 0.856 237 N CB -0.225 38.206 38.487 -0.093 0.000 1.042 237 N HN 0.459 nan 8.380 nan 0.000 0.423 238 Y N 1.812 122.080 120.300 -0.053 0.000 2.040 238 Y HA -0.201 4.349 4.550 0.000 0.000 0.275 238 Y C 2.598 178.481 175.900 -0.029 0.000 1.171 238 Y CA 0.766 58.830 58.100 -0.060 0.000 1.123 238 Y CB -1.149 37.250 38.460 -0.103 0.000 0.963 238 Y HN 0.140 nan 8.280 nan 0.000 0.493 239 I N 0.021 120.650 120.570 0.099 0.000 2.118 239 I HA -0.331 3.839 4.170 0.000 0.000 0.241 239 I C 2.002 178.149 176.117 0.051 0.000 1.070 239 I CA 2.028 63.360 61.300 0.053 0.000 1.327 239 I CB -0.666 37.354 38.000 0.033 0.000 1.034 239 I HN 0.189 nan 8.210 nan 0.000 0.405 240 D N 0.751 121.190 120.400 0.065 0.000 2.117 240 D HA -0.132 4.508 4.640 0.000 0.000 0.198 240 D C 2.327 178.609 176.300 -0.031 0.000 0.982 240 D CA 1.129 55.165 54.000 0.061 0.000 0.828 240 D CB -0.256 40.695 40.800 0.251 0.000 0.967 240 D HN 0.282 nan 8.370 nan 0.000 0.464 241 R N -0.123 120.403 120.500 0.043 0.000 2.083 241 R HA -0.123 4.217 4.340 0.000 0.000 0.237 241 R C 2.253 178.539 176.300 -0.024 0.000 1.137 241 R CA 0.923 57.033 56.100 0.018 0.000 0.951 241 R CB -0.523 29.807 30.300 0.049 0.000 0.851 241 R HN 0.172 nan 8.270 nan 0.000 0.434 242 F N 0.605 120.474 119.950 -0.134 0.000 2.216 242 F HA -0.096 4.431 4.527 0.000 0.000 0.300 242 F C 1.339 176.997 175.800 -0.238 0.000 1.085 242 F CA 1.235 59.141 58.000 -0.158 0.000 1.326 242 F CB 0.191 39.118 39.000 -0.122 0.000 1.027 242 F HN -0.067 nan 8.300 nan 0.000 0.497 243 L N -1.090 119.997 121.223 -0.226 0.000 2.592 243 L HA 0.044 4.385 4.340 0.000 0.000 0.227 243 L C 2.095 178.541 176.870 -0.708 0.000 1.127 243 L CA 0.093 54.636 54.840 -0.495 0.000 0.884 243 L CB -0.455 41.259 42.059 -0.574 0.000 1.065 243 L HN -0.065 nan 8.230 nan 0.000 0.457 244 S N -0.298 115.084 115.700 -0.531 0.000 2.423 244 S HA -0.117 4.353 4.470 0.000 0.000 0.231 244 S C 1.922 176.420 174.600 -0.170 0.000 1.014 244 S CA 1.566 59.630 58.200 -0.227 0.000 0.965 244 S CB 0.012 63.160 63.200 -0.087 0.000 0.785 244 S HN 0.650 nan 8.310 nan 0.000 0.495 245 S N -1.248 114.298 115.700 -0.256 0.000 2.744 245 S HA 0.376 4.846 4.470 0.000 0.000 0.265 245 S C 0.108 174.534 174.600 -0.290 0.000 1.065 245 S CA -0.518 57.546 58.200 -0.227 0.000 1.191 245 S CB 0.261 63.334 63.200 -0.213 0.000 1.150 245 S HN 0.090 nan 8.310 nan 0.000 0.646 246 M N 2.387 121.734 119.600 -0.422 0.000 2.227 246 M HA 0.521 5.001 4.480 0.000 0.000 0.335 246 M C -0.145 176.034 176.300 -0.203 0.000 1.053 246 M CA -0.323 54.728 55.300 -0.415 0.000 0.973 246 M CB 1.136 33.235 32.600 -0.835 0.000 1.623 246 M HN 0.080 nan 8.290 nan 0.000 0.434 247 S N 1.702 117.335 115.700 -0.112 0.000 2.572 247 S HA 0.516 4.986 4.470 0.000 0.000 0.279 247 S C -0.376 174.228 174.600 0.007 0.000 1.341 247 S CA -0.316 57.862 58.200 -0.036 0.000 1.043 247 S CB 0.505 63.689 63.200 -0.027 0.000 0.887 247 S HN 0.529 nan 8.310 nan 0.000 0.516 248 V N 4.814 124.751 119.914 0.038 0.000 2.733 248 V HA 0.380 4.500 4.120 0.000 0.000 0.306 248 V C -0.341 175.781 176.094 0.048 0.000 1.084 248 V CA -0.704 61.635 62.300 0.064 0.000 0.905 248 V CB 1.904 33.787 31.823 0.099 0.000 1.010 248 V HN 0.764 nan 8.190 nan 0.000 0.424 249 L N 4.123 125.369 121.223 0.039 0.000 2.466 249 L HA 0.436 4.776 4.340 0.000 0.000 0.257 249 L C 1.890 178.785 176.870 0.040 0.000 1.189 249 L CA -0.178 54.683 54.840 0.035 0.000 0.813 249 L CB 0.535 42.612 42.059 0.029 0.000 1.118 249 L HN 0.829 nan 8.230 nan 0.000 0.471 250 R N 1.002 121.524 120.500 0.037 0.000 2.081 250 R HA -0.114 4.226 4.340 0.000 0.000 0.235 250 R C 1.688 178.013 176.300 0.041 0.000 1.131 250 R CA 1.650 57.772 56.100 0.036 0.000 0.960 250 R CB -0.775 29.542 30.300 0.028 0.000 0.856 250 R HN 0.843 nan 8.270 nan 0.000 0.436 251 G N 0.949 109.775 108.800 0.045 0.000 2.462 251 G HA2 -0.192 3.768 3.960 0.000 0.000 0.220 251 G HA3 -0.192 3.768 3.960 0.000 0.000 0.220 251 G C 1.160 176.139 174.900 0.132 0.000 1.121 251 G CA 0.466 45.610 45.100 0.073 0.000 0.758 251 G HN 0.211 nan 8.290 nan 0.000 0.559 252 K N -0.145 120.301 120.400 0.076 0.000 2.404 252 K HA 0.234 4.554 4.320 0.000 0.000 0.194 252 K C 2.015 178.606 176.600 -0.015 0.000 1.023 252 K CA -0.389 55.908 56.287 0.015 0.000 1.094 252 K CB 0.010 32.495 32.500 -0.026 0.000 0.841 252 K HN 0.262 nan 8.250 nan 0.000 0.523 253 L N 2.162 123.405 121.223 0.033 0.000 2.013 253 L HA -0.222 4.118 4.340 0.000 0.000 0.212 253 L C 2.399 179.278 176.870 0.014 0.000 1.073 253 L CA 1.989 56.845 54.840 0.025 0.000 0.753 253 L CB -0.848 41.238 42.059 0.046 0.000 0.890 253 L HN 0.296 nan 8.230 nan 0.000 0.432 254 Q N -1.328 118.504 119.800 0.053 0.000 2.084 254 Q HA -0.247 4.094 4.340 0.000 0.000 0.202 254 Q C 2.238 178.267 176.000 0.047 0.000 0.978 254 Q CA 1.962 57.795 55.803 0.050 0.000 0.844 254 Q CB -0.308 28.424 28.738 -0.010 0.000 0.898 254 Q HN 0.460 nan 8.270 nan 0.000 0.426 255 L N 0.092 121.199 121.223 -0.193 0.000 2.079 255 L HA -0.142 4.198 4.340 0.000 0.000 0.210 255 L C 2.087 178.780 176.870 -0.294 0.000 1.081 255 L CA 1.385 55.905 54.840 -0.534 0.000 0.752 255 L CB -0.583 40.840 42.059 -1.060 0.000 0.896 255 L HN 0.142 nan 8.230 nan 0.000 0.433 256 V N -0.073 119.686 119.914 -0.258 0.000 2.237 256 V HA -0.210 3.910 4.120 0.000 0.000 0.245 256 V C 2.630 178.598 176.094 -0.211 0.000 1.046 256 V CA 1.846 63.941 62.300 -0.343 0.000 1.007 256 V CB -1.583 30.021 31.823 -0.364 0.000 0.638 256 V HN 0.602 nan 8.190 nan 0.000 0.445 257 G N -0.374 108.391 108.800 -0.058 0.000 2.476 257 G HA2 -0.302 3.658 3.960 0.000 0.000 0.218 257 G HA3 -0.302 3.658 3.960 0.000 0.000 0.218 257 G C 1.689 176.645 174.900 0.094 0.000 1.164 257 G CA 1.805 46.944 45.100 0.065 0.000 0.768 257 G HN 0.483 nan 8.290 nan 0.000 0.560 258 T N 1.612 116.251 114.554 0.142 0.000 2.746 258 T HA 0.026 4.376 4.350 0.000 0.000 0.267 258 T C 2.813 177.439 174.700 -0.124 0.000 1.039 258 T CA 1.616 63.797 62.100 0.135 0.000 1.142 258 T CB -0.415 68.602 68.868 0.249 0.000 0.866 258 T HN 0.402 nan 8.240 nan 0.000 0.444 259 A N 1.533 124.250 122.820 -0.172 0.000 1.902 259 A HA 0.160 4.480 4.320 0.000 0.000 0.217 259 A C 2.675 180.125 177.584 -0.223 0.000 1.181 259 A CA 1.832 53.728 52.037 -0.235 0.000 0.623 259 A CB -1.172 17.674 19.000 -0.256 0.000 0.818 259 A HN 0.504 nan 8.150 nan 0.000 0.443 260 A N -0.931 121.789 122.820 -0.166 0.000 1.883 260 A HA -0.196 4.124 4.320 0.000 0.000 0.217 260 A C 2.208 179.773 177.584 -0.030 0.000 1.186 260 A CA 2.396 54.408 52.037 -0.042 0.000 0.624 260 A CB -0.521 18.463 19.000 -0.027 0.000 0.822 260 A HN 0.538 nan 8.150 nan 0.000 0.444 261 M N -0.890 118.641 119.600 -0.116 0.000 2.086 261 M HA -0.077 4.404 4.480 0.000 0.000 0.261 261 M C 1.939 178.016 176.300 -0.371 0.000 1.067 261 M CA 1.735 56.949 55.300 -0.144 0.000 1.116 261 M CB -0.545 32.036 32.600 -0.032 0.000 1.348 261 M HN 0.416 nan 8.290 nan 0.000 0.407 262 L N -0.161 120.575 121.223 -0.811 0.000 2.012 262 L HA -0.186 4.154 4.340 0.000 0.000 0.210 262 L C 2.034 178.736 176.870 -0.279 0.000 1.073 262 L CA 1.962 56.267 54.840 -0.892 0.000 0.748 262 L CB -0.839 40.725 42.059 -0.825 0.000 0.891 262 L HN 0.413 nan 8.230 nan 0.000 0.431 263 L N -0.605 120.517 121.223 -0.168 0.000 2.046 263 L HA -0.182 4.158 4.340 0.000 0.000 0.208 263 L C 2.708 179.672 176.870 0.157 0.000 1.077 263 L CA 1.175 56.003 54.840 -0.021 0.000 0.747 263 L CB -0.892 41.111 42.059 -0.092 0.000 0.896 263 L HN 0.433 nan 8.230 nan 0.000 0.432 264 A N -0.342 122.592 122.820 0.191 0.000 1.883 264 A HA -0.212 4.108 4.320 0.000 0.000 0.217 264 A C 2.481 180.168 177.584 0.171 0.000 1.186 264 A CA 2.233 54.388 52.037 0.197 0.000 0.624 264 A CB -0.686 18.294 19.000 -0.033 0.000 0.822 264 A HN 0.432 nan 8.150 nan 0.000 0.444 265 S N 0.231 115.999 115.700 0.114 0.000 2.383 265 S HA -0.132 4.339 4.470 0.000 0.000 0.227 265 S C 1.870 176.553 174.600 0.139 0.000 1.026 265 S CA 1.328 59.618 58.200 0.150 0.000 0.981 265 S CB -0.243 63.098 63.200 0.235 0.000 0.818 265 S HN 0.580 nan 8.310 nan 0.000 0.472 266 K N 0.563 121.034 120.400 0.119 0.000 2.103 266 K HA -0.075 4.246 4.320 0.000 0.000 0.207 266 K C 1.811 178.496 176.600 0.142 0.000 1.048 266 K CA 1.122 57.474 56.287 0.109 0.000 0.930 266 K CB -0.395 32.151 32.500 0.076 0.000 0.716 266 K HN 0.366 nan 8.250 nan 0.000 0.444 267 F N 2.108 122.087 119.950 0.050 0.000 2.128 267 F HA -0.151 4.376 4.527 0.000 0.000 0.295 267 F C 2.424 178.245 175.800 0.035 0.000 1.100 267 F CA 1.572 59.604 58.000 0.053 0.000 1.260 267 F CB 0.037 39.101 39.000 0.107 0.000 1.009 267 F HN -0.029 nan 8.300 nan 0.000 0.476 268 E N 0.011 120.318 120.200 0.179 0.000 2.190 268 E HA -0.016 4.334 4.350 0.000 0.000 0.191 268 E C 0.429 177.025 176.600 -0.007 0.000 0.978 268 E CA 0.309 56.750 56.400 0.068 0.000 0.839 268 E CB -0.093 29.696 29.700 0.149 0.000 0.787 268 E HN 0.197 nan 8.360 nan 0.000 0.473 269 E N 0.146 120.355 120.200 0.015 0.000 2.349 269 E HA 0.083 4.433 4.350 0.000 0.000 0.265 269 E C 1.302 177.843 176.600 -0.098 0.000 1.064 269 E CA -0.092 56.302 56.400 -0.010 0.000 0.886 269 E CB 1.052 30.787 29.700 0.058 0.000 1.036 269 E HN 0.192 nan 8.360 nan 0.000 0.413 270 I N 0.665 121.122 120.570 -0.189 0.000 2.252 270 I HA -0.208 3.962 4.170 0.000 0.000 0.245 270 I C 0.232 175.994 176.117 -0.593 0.000 1.102 270 I CA 1.207 62.235 61.300 -0.454 0.000 1.385 270 I CB -0.126 37.494 38.000 -0.634 0.000 1.064 270 I HN 0.361 nan 8.210 nan 0.000 0.414 271 Y N 1.122 121.438 120.300 0.028 0.000 2.317 271 Y HA 0.461 5.011 4.550 0.000 0.000 0.329 271 Y C -2.609 173.321 175.900 0.049 0.000 1.101 271 Y CA -2.626 55.495 58.100 0.034 0.000 1.228 271 Y CB -0.049 38.429 38.460 0.030 0.000 1.123 271 Y HN -0.135 nan 8.280 nan 0.000 0.457 272 P HA 0.349 nan 4.420 nan 0.000 0.278 272 P C -2.680 174.697 177.300 0.128 0.000 1.258 272 P CA -1.754 61.446 63.100 0.167 0.000 0.811 272 P CB 0.789 32.596 31.700 0.178 0.000 1.063 273 P HA 0.052 nan 4.420 nan 0.000 0.266 273 P C 0.204 177.506 177.300 0.003 0.000 1.195 273 P CA 0.230 63.196 63.100 -0.223 0.000 0.768 273 P CB 0.327 31.423 31.700 -1.007 0.000 0.838 274 E N 1.396 121.588 120.200 -0.014 0.000 2.322 274 E HA 0.128 4.478 4.350 0.000 0.000 0.257 274 E C 0.520 177.224 176.600 0.173 0.000 1.155 274 E CA -0.821 55.642 56.400 0.106 0.000 0.936 274 E CB 0.428 30.170 29.700 0.071 0.000 1.130 274 E HN 0.048 nan 8.360 nan 0.000 0.465 275 V N 0.897 120.924 119.914 0.188 0.000 2.282 275 V HA -0.334 3.786 4.120 0.000 0.000 0.249 275 V C 2.516 178.719 176.094 0.181 0.000 1.057 275 V CA 2.622 65.049 62.300 0.212 0.000 1.032 275 V CB -1.388 30.510 31.823 0.126 0.000 0.645 275 V HN 0.845 nan 8.190 nan 0.000 0.447 276 A N -0.123 122.769 122.820 0.120 0.000 1.948 276 A HA -0.248 4.072 4.320 0.000 0.000 0.220 276 A C 2.222 179.885 177.584 0.132 0.000 1.177 276 A CA 1.972 54.078 52.037 0.115 0.000 0.636 276 A CB -0.434 18.614 19.000 0.079 0.000 0.815 276 A HN 0.640 nan 8.150 nan 0.000 0.449 277 E N -0.548 119.683 120.200 0.051 0.000 2.031 277 E HA -0.188 4.162 4.350 0.000 0.000 0.193 277 E C 1.823 178.376 176.600 -0.079 0.000 0.994 277 E CA 1.367 57.750 56.400 -0.030 0.000 0.800 277 E CB -0.595 28.840 29.700 -0.441 0.000 0.752 277 E HN 0.731 nan 8.360 nan 0.000 0.447 278 F N 1.328 121.247 119.950 -0.051 0.000 2.161 278 F HA -0.186 4.342 4.527 0.000 0.000 0.300 278 F C 2.574 178.442 175.800 0.113 0.000 1.089 278 F CA 0.780 58.786 58.000 0.011 0.000 1.282 278 F CB -0.826 38.178 39.000 0.007 0.000 1.010 278 F HN -0.151 nan 8.300 nan 0.000 0.485 279 V N -0.655 119.418 119.914 0.265 0.000 2.407 279 V HA -0.327 3.793 4.120 0.000 0.000 0.248 279 V C 2.074 178.305 176.094 0.229 0.000 1.055 279 V CA 1.845 64.281 62.300 0.228 0.000 1.049 279 V CB -1.143 30.789 31.823 0.181 0.000 0.662 279 V HN 0.396 nan 8.190 nan 0.000 0.455 280 Y N 2.668 123.042 120.300 0.124 0.000 2.097 280 Y HA -0.236 4.314 4.550 0.000 0.000 0.282 280 Y C 2.017 178.015 175.900 0.163 0.000 1.152 280 Y CA 1.889 60.061 58.100 0.120 0.000 1.136 280 Y CB -0.610 37.914 38.460 0.107 0.000 0.975 280 Y HN 0.386 nan 8.280 nan 0.000 0.498 281 I N 0.379 120.873 120.570 -0.127 0.000 3.492 281 I HA 0.019 4.189 4.170 0.000 0.000 0.305 281 I C 1.444 177.668 176.117 0.179 0.000 1.256 281 I CA 1.425 62.698 61.300 -0.044 0.000 1.244 281 I CB -1.360 36.786 38.000 0.244 0.000 1.001 281 I HN 0.356 nan 8.210 nan 0.000 0.536 282 T N -3.506 111.083 114.554 0.060 0.000 3.129 282 T HA 0.099 4.449 4.350 0.000 0.000 0.267 282 T C 0.838 175.441 174.700 -0.162 0.000 1.018 282 T CA -0.093 61.963 62.100 -0.074 0.000 0.903 282 T CB -0.384 68.469 68.868 -0.024 0.000 1.067 282 T HN 0.407 nan 8.240 nan 0.000 0.549 283 D N 3.142 123.475 120.400 -0.111 0.000 2.701 283 D HA -0.161 4.479 4.640 0.000 0.000 0.235 283 D C -0.775 175.491 176.300 -0.057 0.000 1.155 283 D CA 1.313 55.267 54.000 -0.077 0.000 0.649 283 D CB -1.794 38.963 40.800 -0.072 0.000 1.050 283 D HN 0.732 nan 8.370 nan 0.000 0.425 284 D N -0.984 119.403 120.400 -0.022 0.000 2.740 284 D HA -0.194 4.446 4.640 0.000 0.000 0.231 284 D C 0.982 177.221 176.300 -0.102 0.000 1.194 284 D CA 1.182 55.175 54.000 -0.011 0.000 0.673 284 D CB -1.684 39.142 40.800 0.043 0.000 0.995 284 D HN 0.370 nan 8.370 nan 0.000 0.411 285 T N -1.346 113.058 114.554 -0.250 0.000 2.978 285 T HA -0.038 4.312 4.350 0.000 0.000 0.262 285 T C 0.336 174.749 174.700 -0.479 0.000 1.063 285 T CA 0.939 62.755 62.100 -0.473 0.000 1.140 285 T CB 0.104 68.481 68.868 -0.819 0.000 0.886 285 T HN 0.350 nan 8.240 nan 0.000 0.470 286 Y N 0.796 121.087 120.300 -0.015 0.000 2.492 286 Y HA 0.459 5.009 4.550 0.000 0.000 0.346 286 Y C 0.455 176.365 175.900 0.018 0.000 0.997 286 Y CA -2.187 55.910 58.100 -0.004 0.000 1.025 286 Y CB 0.473 38.926 38.460 -0.013 0.000 1.263 286 Y HN -0.109 nan 8.280 nan 0.000 0.454 287 T N -2.036 112.624 114.554 0.178 0.000 2.795 287 T HA 0.076 4.426 4.350 0.000 0.000 0.314 287 T C 1.162 175.927 174.700 0.109 0.000 1.069 287 T CA -0.324 61.845 62.100 0.115 0.000 1.071 287 T CB 0.978 69.895 68.868 0.082 0.000 0.988 287 T HN 0.896 nan 8.240 nan 0.000 0.543 288 K N 0.597 121.048 120.400 0.085 0.000 2.147 288 K HA -0.101 4.219 4.320 0.000 0.000 0.205 288 K C 2.233 178.861 176.600 0.045 0.000 1.049 288 K CA 1.337 57.668 56.287 0.073 0.000 0.936 288 K CB -0.151 32.388 32.500 0.065 0.000 0.722 288 K HN 0.615 nan 8.250 nan 0.000 0.446 289 K N 0.595 121.014 120.400 0.033 0.000 2.155 289 K HA -0.066 4.255 4.320 0.000 0.000 0.203 289 K C 1.945 178.543 176.600 -0.003 0.000 1.052 289 K CA 1.319 57.611 56.287 0.010 0.000 0.948 289 K CB 0.190 32.694 32.500 0.007 0.000 0.728 289 K HN 0.246 nan 8.250 nan 0.000 0.448 290 Q N -0.543 119.260 119.800 0.006 0.000 2.167 290 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 290 Q C 1.897 177.857 176.000 -0.067 0.000 0.970 290 Q CA 1.166 56.947 55.803 -0.037 0.000 0.855 290 Q CB 0.129 28.840 28.738 -0.045 0.000 0.911 290 Q HN 0.086 nan 8.270 nan 0.000 0.438 291 V N 0.765 120.664 119.914 -0.025 0.000 2.244 291 V HA -0.248 3.872 4.120 0.000 0.000 0.244 291 V C 2.114 178.177 176.094 -0.052 0.000 1.042 291 V CA 1.285 63.563 62.300 -0.037 0.000 1.006 291 V CB -0.493 31.349 31.823 0.033 0.000 0.641 291 V HN 0.307 nan 8.190 nan 0.000 0.446 292 L N -0.185 121.025 121.223 -0.022 0.000 2.013 292 L HA -0.195 4.145 4.340 0.000 0.000 0.212 292 L C 2.588 179.442 176.870 -0.027 0.000 1.073 292 L CA 1.970 56.796 54.840 -0.022 0.000 0.753 292 L CB -1.241 40.811 42.059 -0.012 0.000 0.890 292 L HN 0.288 nan 8.230 nan 0.000 0.432 293 R N -1.797 118.682 120.500 -0.035 0.000 2.062 293 R HA -0.199 4.141 4.340 0.000 0.000 0.231 293 R C 2.162 178.457 176.300 -0.009 0.000 1.136 293 R CA 1.604 57.690 56.100 -0.024 0.000 0.948 293 R CB -0.456 29.826 30.300 -0.031 0.000 0.845 293 R HN 0.188 nan 8.270 nan 0.000 0.430 294 M N 1.500 121.059 119.600 -0.069 0.000 2.143 294 M HA -0.239 4.241 4.480 0.000 0.000 0.258 294 M C 1.905 178.129 176.300 -0.127 0.000 1.071 294 M CA 1.771 57.000 55.300 -0.119 0.000 1.088 294 M CB -0.281 32.191 32.600 -0.213 0.000 1.360 294 M HN 0.164 nan 8.290 nan 0.000 0.404 295 E N -1.447 118.691 120.200 -0.104 0.000 2.023 295 E HA -0.325 4.025 4.350 0.000 0.000 0.196 295 E C 2.070 178.610 176.600 -0.100 0.000 1.003 295 E CA 1.924 58.251 56.400 -0.122 0.000 0.809 295 E CB -0.446 29.200 29.700 -0.089 0.000 0.755 295 E HN 0.760 nan 8.360 nan 0.000 0.449 296 H N -0.127 118.865 119.070 -0.130 0.000 2.352 296 H HA -0.158 4.398 4.556 0.000 0.000 0.299 296 H C 2.022 177.290 175.328 -0.100 0.000 1.097 296 H CA 1.858 57.837 56.048 -0.116 0.000 1.311 296 H CB -0.178 29.546 29.762 -0.063 0.000 1.377 296 H HN 0.249 nan 8.280 nan 0.000 0.504 297 L N -0.370 120.856 121.223 0.005 0.000 2.093 297 L HA -0.083 4.258 4.340 0.000 0.000 0.208 297 L C 2.190 179.102 176.870 0.070 0.000 1.085 297 L CA 1.128 55.993 54.840 0.041 0.000 0.755 297 L CB -0.532 41.595 42.059 0.114 0.000 0.904 297 L HN 0.215 nan 8.230 nan 0.000 0.435 298 V N -0.619 119.265 119.914 -0.049 0.000 2.427 298 V HA -0.247 3.873 4.120 0.000 0.000 0.248 298 V C 2.466 178.467 176.094 -0.156 0.000 1.051 298 V CA 1.720 63.984 62.300 -0.060 0.000 1.048 298 V CB -0.353 31.296 31.823 -0.289 0.000 0.666 298 V HN 0.408 nan 8.190 nan 0.000 0.456 299 L N -0.598 120.426 121.223 -0.333 0.000 2.027 299 L HA -0.168 4.173 4.340 0.000 0.000 0.206 299 L C 2.560 179.183 176.870 -0.412 0.000 1.074 299 L CA 1.695 56.191 54.840 -0.574 0.000 0.745 299 L CB -0.556 40.910 42.059 -0.989 0.000 0.898 299 L HN 0.235 nan 8.230 nan 0.000 0.433 300 K N -0.435 119.798 120.400 -0.279 0.000 2.009 300 K HA -0.164 4.156 4.320 0.000 0.000 0.210 300 K C 2.033 178.593 176.600 -0.066 0.000 1.049 300 K CA 1.453 57.674 56.287 -0.110 0.000 0.929 300 K CB -0.432 32.015 32.500 -0.089 0.000 0.714 300 K HN 0.071 nan 8.250 nan 0.000 0.440 301 V N 1.982 121.864 119.914 -0.053 0.000 2.332 301 V HA -0.219 3.901 4.120 0.000 0.000 0.248 301 V C 1.998 178.050 176.094 -0.070 0.000 1.055 301 V CA 1.621 63.877 62.300 -0.074 0.000 1.038 301 V CB -0.416 31.335 31.823 -0.121 0.000 0.651 301 V HN 0.306 nan 8.190 nan 0.000 0.450 302 L N 0.616 121.797 121.223 -0.069 0.000 2.591 302 L HA 0.083 4.423 4.340 0.000 0.000 0.228 302 L C 1.386 178.222 176.870 -0.057 0.000 1.133 302 L CA 0.815 55.602 54.840 -0.088 0.000 0.880 302 L CB -1.057 40.899 42.059 -0.172 0.000 1.033 302 L HN 0.682 nan 8.230 nan 0.000 0.450 303 T N -3.200 111.351 114.554 -0.006 0.000 3.852 303 T HA -0.335 4.016 4.350 0.000 0.000 0.361 303 T C 0.371 175.231 174.700 0.267 0.000 0.759 303 T CA 0.697 62.872 62.100 0.125 0.000 1.899 303 T CB -2.831 66.074 68.868 0.063 0.000 1.822 303 T HN 0.416 nan 8.240 nan 0.000 0.778 304 F N -1.413 118.462 119.950 -0.125 0.000 3.057 304 F HA -0.146 4.381 4.527 0.000 0.000 0.287 304 F C 0.383 176.098 175.800 -0.143 0.000 0.834 304 F CA 0.844 58.763 58.000 -0.134 0.000 1.147 304 F CB -1.436 37.513 39.000 -0.085 0.000 1.245 304 F HN 0.451 nan 8.300 nan 0.000 0.509 305 D N 1.714 122.095 120.400 -0.033 0.000 2.518 305 D HA 0.367 5.007 4.640 0.000 0.000 0.230 305 D C 1.028 177.217 176.300 -0.185 0.000 1.138 305 D CA -0.080 53.883 54.000 -0.061 0.000 0.964 305 D CB 0.368 41.151 40.800 -0.028 0.000 1.011 305 D HN 0.327 nan 8.370 nan 0.000 0.517 306 L N 0.194 121.241 121.223 -0.293 0.000 2.590 306 L HA 0.228 4.568 4.340 0.000 0.000 0.227 306 L C 1.582 178.135 176.870 -0.527 0.000 1.099 306 L CA 0.006 54.534 54.840 -0.519 0.000 0.872 306 L CB 0.255 41.882 42.059 -0.719 0.000 1.088 306 L HN 0.154 nan 8.230 nan 0.000 0.479 307 A N 1.361 123.915 122.820 -0.444 0.000 2.810 307 A HA 0.487 4.807 4.320 0.000 0.000 0.247 307 A C 0.955 178.474 177.584 -0.108 0.000 1.576 307 A CA -0.021 51.828 52.037 -0.313 0.000 1.294 307 A CB -0.869 18.157 19.000 0.045 0.000 0.976 307 A HN 0.245 nan 8.150 nan 0.000 0.631 308 A N 1.112 123.880 122.820 -0.087 0.000 2.371 308 A HA 0.618 4.938 4.320 0.000 0.000 0.257 308 A C -2.484 175.046 177.584 -0.090 0.000 1.089 308 A CA -1.293 50.712 52.037 -0.052 0.000 0.794 308 A CB 0.009 19.019 19.000 0.016 0.000 1.029 308 A HN 0.379 nan 8.150 nan 0.000 0.488 309 P HA 0.487 nan 4.420 nan 0.000 0.281 309 P C -0.259 176.909 177.300 -0.219 0.000 1.249 309 P CA -0.126 62.837 63.100 -0.229 0.000 0.810 309 P CB 1.398 32.943 31.700 -0.259 0.000 1.008 310 T N -2.745 111.614 114.554 -0.325 0.000 2.865 310 T HA 0.274 4.624 4.350 0.000 0.000 0.294 310 T C 0.925 175.506 174.700 -0.198 0.000 1.119 310 T CA -0.709 61.298 62.100 -0.154 0.000 1.007 310 T CB 0.476 69.315 68.868 -0.048 0.000 1.225 310 T HN -0.042 nan 8.240 nan 0.000 0.515 311 V N 1.643 121.577 119.914 0.033 0.000 2.278 311 V HA -0.250 3.870 4.120 0.000 0.000 0.251 311 V C 2.803 178.813 176.094 -0.140 0.000 1.062 311 V CA 2.920 65.253 62.300 0.054 0.000 1.038 311 V CB -1.281 30.657 31.823 0.191 0.000 0.646 311 V HN 1.052 nan 8.190 nan 0.000 0.447 312 N N -0.275 118.247 118.700 -0.296 0.000 2.104 312 N HA -0.259 4.481 4.740 0.000 0.000 0.190 312 N C 1.839 177.092 175.510 -0.429 0.000 1.024 312 N CA 2.064 54.812 53.050 -0.502 0.000 0.853 312 N CB -0.250 37.694 38.487 -0.905 0.000 1.008 312 N HN 0.556 nan 8.380 nan 0.000 0.424 313 Q N -1.290 118.235 119.800 -0.458 0.000 2.096 313 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 313 Q C 1.468 177.132 176.000 -0.560 0.000 0.982 313 Q CA 1.850 57.336 55.803 -0.527 0.000 0.850 313 Q CB -0.164 28.179 28.738 -0.657 0.000 0.901 313 Q HN 0.398 nan 8.270 nan 0.000 0.422 314 F N 0.089 119.755 119.950 -0.474 0.000 2.022 314 F HA -0.154 4.373 4.527 0.000 0.000 0.293 314 F C 2.074 177.194 175.800 -1.135 0.000 1.142 314 F CA 0.766 58.237 58.000 -0.882 0.000 1.177 314 F CB -1.175 37.381 39.000 -0.740 0.000 0.982 314 F HN 0.016 nan 8.300 nan 0.000 0.473 315 L N -0.323 120.504 121.223 -0.659 0.000 2.107 315 L HA -0.447 3.893 4.340 0.000 0.000 0.242 315 L C 2.527 178.626 176.870 -1.285 0.000 1.115 315 L CA 2.405 56.772 54.840 -0.789 0.000 0.842 315 L CB -1.553 40.171 42.059 -0.558 0.000 0.941 315 L HN 0.265 nan 8.230 nan 0.000 0.448 316 T N -1.657 112.271 114.554 -1.044 0.000 2.721 316 T HA -0.315 4.035 4.350 0.000 0.000 0.268 316 T C 1.832 176.317 174.700 -0.358 0.000 1.038 316 T CA 2.089 63.734 62.100 -0.759 0.000 1.145 316 T CB -0.096 68.571 68.868 -0.335 0.000 0.858 316 T HN 0.347 nan 8.240 nan 0.000 0.459 317 Q N -1.108 118.544 119.800 -0.246 0.000 2.049 317 Q HA -0.057 4.283 4.340 0.000 0.000 0.198 317 Q C 1.686 177.853 176.000 0.277 0.000 0.971 317 Q CA 1.193 57.032 55.803 0.060 0.000 0.833 317 Q CB -0.097 28.731 28.738 0.149 0.000 0.896 317 Q HN 0.569 nan 8.270 nan 0.000 0.434 318 Y N -1.100 119.190 120.300 -0.017 0.000 2.716 318 Y HA -0.148 4.402 4.550 0.000 0.000 0.302 318 Y C 1.195 177.105 175.900 0.017 0.000 1.160 318 Y CA 0.319 58.342 58.100 -0.129 0.000 1.362 318 Y CB -0.127 38.099 38.460 -0.390 0.000 0.988 318 Y HN 0.177 nan 8.280 nan 0.000 0.546 319 F N -1.451 118.553 119.950 0.090 0.000 2.754 319 F HA 0.112 4.639 4.527 0.000 0.000 0.297 319 F C 1.706 177.619 175.800 0.188 0.000 1.122 319 F CA -0.095 57.971 58.000 0.109 0.000 1.400 319 F CB -0.517 38.529 39.000 0.076 0.000 1.117 319 F HN 0.029 nan 8.300 nan 0.000 0.587 320 L N -1.284 120.200 121.223 0.435 0.000 2.341 320 L HA -0.101 4.239 4.340 0.000 0.000 0.214 320 L C 2.395 179.349 176.870 0.140 0.000 1.115 320 L CA 0.610 55.605 54.840 0.259 0.000 0.820 320 L CB -0.550 41.660 42.059 0.253 0.000 0.944 320 L HN 0.201 nan 8.230 nan 0.000 0.452 321 H N 0.528 119.713 119.070 0.192 0.000 2.363 321 H HA -0.026 4.530 4.556 0.000 0.000 0.301 321 H C 0.543 175.976 175.328 0.175 0.000 1.074 321 H CA 0.314 56.453 56.048 0.152 0.000 1.354 321 H CB 0.037 29.871 29.762 0.119 0.000 1.397 321 H HN 0.431 nan 8.280 nan 0.000 0.516 322 Q N 1.961 121.980 119.800 0.365 0.000 2.349 322 Q HA 0.065 4.405 4.340 0.000 0.000 0.287 322 Q C -0.046 176.020 176.000 0.111 0.000 1.044 322 Q CA 0.306 56.241 55.803 0.220 0.000 0.918 322 Q CB 0.513 29.368 28.738 0.195 0.000 1.242 322 Q HN 0.202 nan 8.270 nan 0.000 0.405 323 Q N 2.557 122.393 119.800 0.060 0.000 2.289 323 Q HA 0.357 4.697 4.340 0.000 0.000 0.270 323 Q C -2.625 173.385 176.000 0.016 0.000 1.038 323 Q CA -2.172 53.648 55.803 0.028 0.000 0.812 323 Q CB 0.961 29.706 28.738 0.012 0.000 1.300 323 Q HN 0.543 nan 8.270 nan 0.000 0.427 324 P HA 0.210 nan 4.420 nan 0.000 0.263 324 P C -0.646 176.656 177.300 0.003 0.000 1.168 324 P CA 0.001 63.105 63.100 0.007 0.000 0.759 324 P CB 0.298 31.998 31.700 0.001 0.000 0.782 325 A N 3.256 126.077 122.820 0.002 0.000 2.526 325 A HA 0.005 4.325 4.320 0.000 0.000 0.267 325 A C 0.690 178.239 177.584 -0.057 0.000 1.095 325 A CA -0.147 51.877 52.037 -0.023 0.000 0.775 325 A CB -0.877 18.108 19.000 -0.025 0.000 1.036 325 A HN 0.663 nan 8.150 nan 0.000 0.510 326 N N 2.041 120.699 118.700 -0.070 0.000 2.444 326 N HA 0.154 4.894 4.740 0.000 0.000 0.271 326 N C 0.823 176.238 175.510 -0.158 0.000 1.069 326 N CA -0.339 52.655 53.050 -0.094 0.000 0.965 326 N CB 0.904 39.347 38.487 -0.073 0.000 1.092 326 N HN 0.661 nan 8.380 nan 0.000 0.476 327 C N 3.310 122.484 119.300 -0.210 0.000 2.673 327 C HA 0.270 4.730 4.460 0.000 0.000 0.274 327 C C 1.708 176.491 174.990 -0.346 0.000 1.276 327 C CA -0.548 58.285 59.018 -0.308 0.000 1.701 327 C CB -0.870 26.624 27.740 -0.410 0.000 1.836 327 C HN 0.750 nan 8.230 nan 0.000 0.596 328 K N 1.199 121.468 120.400 -0.218 0.000 2.308 328 K HA 0.135 4.455 4.320 0.000 0.000 0.197 328 K C 1.566 178.149 176.600 -0.028 0.000 1.049 328 K CA 0.752 56.977 56.287 -0.103 0.000 0.991 328 K CB -0.640 31.838 32.500 -0.036 0.000 0.836 328 K HN 0.381 nan 8.250 nan 0.000 0.500 329 V N 2.639 122.524 119.914 -0.048 0.000 2.270 329 V HA -0.205 3.915 4.120 0.000 0.000 0.245 329 V C 2.274 178.394 176.094 0.042 0.000 1.043 329 V CA 1.975 64.279 62.300 0.007 0.000 1.014 329 V CB -0.408 31.409 31.823 -0.010 0.000 0.645 329 V HN 0.368 nan 8.190 nan 0.000 0.447 330 E N 0.116 120.241 120.200 -0.126 0.000 2.045 330 E HA -0.283 4.067 4.350 0.000 0.000 0.212 330 E C 2.379 179.083 176.600 0.173 0.000 1.039 330 E CA 2.011 58.267 56.400 -0.240 0.000 0.860 330 E CB -0.419 28.983 29.700 -0.496 0.000 0.776 330 E HN 0.452 nan 8.360 nan 0.000 0.467 331 S N 0.547 116.347 115.700 0.168 0.000 2.402 331 S HA -0.166 4.304 4.470 0.000 0.000 0.233 331 S C 1.758 176.572 174.600 0.357 0.000 1.030 331 S CA 0.711 59.141 58.200 0.383 0.000 1.003 331 S CB -0.169 63.276 63.200 0.409 0.000 0.813 331 S HN 0.119 nan 8.310 nan 0.000 0.477 332 L N 0.884 122.228 121.223 0.201 0.000 2.395 332 L HA 0.204 4.544 4.340 0.000 0.000 0.218 332 L C 2.085 179.046 176.870 0.152 0.000 1.130 332 L CA 0.913 55.819 54.840 0.111 0.000 0.826 332 L CB -0.862 41.225 42.059 0.047 0.000 0.941 332 L HN 0.230 nan 8.230 nan 0.000 0.451 333 A N -0.517 122.457 122.820 0.258 0.000 1.840 333 A HA -0.183 4.137 4.320 0.000 0.000 0.214 333 A C 2.176 179.869 177.584 0.183 0.000 1.198 333 A CA 1.755 53.974 52.037 0.303 0.000 0.608 333 A CB -0.424 18.899 19.000 0.538 0.000 0.839 333 A HN 0.394 nan 8.150 nan 0.000 0.443 334 M N -1.395 118.353 119.600 0.247 0.000 2.151 334 M HA -0.232 4.248 4.480 0.000 0.000 0.256 334 M C 2.264 178.492 176.300 -0.121 0.000 1.072 334 M CA 2.464 57.862 55.300 0.162 0.000 1.090 334 M CB -1.123 31.704 32.600 0.379 0.000 1.294 334 M HN 0.494 nan 8.290 nan 0.000 0.415 335 F N 1.572 121.155 119.950 -0.612 0.000 2.126 335 F HA -0.192 4.335 4.527 0.000 0.000 0.299 335 F C 1.997 177.456 175.800 -0.568 0.000 1.096 335 F CA 1.578 58.943 58.000 -1.058 0.000 1.255 335 F CB -0.148 38.260 39.000 -0.985 0.000 0.997 335 F HN -0.010 nan 8.300 nan 0.000 0.479 336 L N -0.270 120.789 121.223 -0.274 0.000 2.044 336 L HA -0.044 4.296 4.340 0.000 0.000 0.205 336 L C 2.861 179.554 176.870 -0.295 0.000 1.075 336 L CA 1.220 55.875 54.840 -0.309 0.000 0.747 336 L CB -1.779 40.203 42.059 -0.129 0.000 0.903 336 L HN 0.332 nan 8.230 nan 0.000 0.435 337 G N -0.109 108.605 108.800 -0.143 0.000 2.514 337 G HA2 -0.341 3.619 3.960 0.000 0.000 0.217 337 G HA3 -0.341 3.619 3.960 0.000 0.000 0.217 337 G C 1.430 176.224 174.900 -0.177 0.000 1.198 337 G CA 1.006 46.059 45.100 -0.079 0.000 0.780 337 G HN 0.387 nan 8.290 nan 0.000 0.565 338 E N -0.214 119.875 120.200 -0.185 0.000 2.118 338 E HA -0.070 4.280 4.350 0.000 0.000 0.195 338 E C 2.517 178.866 176.600 -0.419 0.000 0.992 338 E CA 0.593 56.835 56.400 -0.263 0.000 0.804 338 E CB -0.183 29.375 29.700 -0.237 0.000 0.741 338 E HN 0.475 nan 8.360 nan 0.000 0.458 339 L N 0.381 121.257 121.223 -0.579 0.000 2.291 339 L HA -0.116 4.224 4.340 0.000 0.000 0.214 339 L C 2.530 179.105 176.870 -0.491 0.000 1.120 339 L CA 0.966 55.462 54.840 -0.574 0.000 0.799 339 L CB -0.245 41.393 42.059 -0.701 0.000 0.925 339 L HN 0.196 nan 8.230 nan 0.000 0.446 340 S N 0.047 115.423 115.700 -0.540 0.000 2.387 340 S HA -0.123 4.347 4.470 0.000 0.000 0.226 340 S C 1.932 176.330 174.600 -0.337 0.000 1.026 340 S CA 0.583 58.397 58.200 -0.644 0.000 0.972 340 S CB -0.691 61.975 63.200 -0.890 0.000 0.814 340 S HN 0.371 nan 8.310 nan 0.000 0.477 341 L N 1.398 122.440 121.223 -0.301 0.000 2.151 341 L HA -0.150 4.190 4.340 0.000 0.000 0.215 341 L C 2.386 179.174 176.870 -0.137 0.000 1.084 341 L CA 1.099 55.801 54.840 -0.230 0.000 0.764 341 L CB -1.008 40.862 42.059 -0.314 0.000 0.891 341 L HN 0.363 nan 8.230 nan 0.000 0.435 342 I N -0.596 119.885 120.570 -0.148 0.000 2.439 342 I HA -0.105 4.065 4.170 0.000 0.000 0.251 342 I C 0.074 176.201 176.117 0.017 0.000 1.139 342 I CA 0.912 62.171 61.300 -0.068 0.000 1.438 342 I CB -1.095 36.837 38.000 -0.114 0.000 1.085 342 I HN 0.236 nan 8.210 nan 0.000 0.427 343 D N 1.748 122.179 120.400 0.052 0.000 2.485 343 D HA 0.475 5.115 4.640 0.000 0.000 0.229 343 D C 1.367 177.769 176.300 0.170 0.000 1.101 343 D CA 0.020 54.114 54.000 0.155 0.000 0.906 343 D CB 1.582 42.528 40.800 0.243 0.000 1.019 343 D HN 0.062 nan 8.370 nan 0.000 0.516 344 A N 2.511 125.372 122.820 0.068 0.000 1.909 344 A HA -0.236 4.084 4.320 0.000 0.000 0.221 344 A C 1.433 178.997 177.584 -0.034 0.000 1.223 344 A CA 1.448 53.481 52.037 -0.007 0.000 0.658 344 A CB -0.179 18.765 19.000 -0.094 0.000 0.831 344 A HN 0.510 nan 8.150 nan 0.000 0.462 345 D N -1.116 119.266 120.400 -0.030 0.000 2.524 345 D HA 0.345 4.986 4.640 0.000 0.000 0.222 345 D C -2.009 174.265 176.300 -0.044 0.000 1.142 345 D CA -1.747 52.212 54.000 -0.067 0.000 0.973 345 D CB 1.013 41.770 40.800 -0.070 0.000 1.025 345 D HN 0.271 nan 8.370 nan 0.000 0.519 346 P HA 0.098 nan 4.420 nan 0.000 0.342 346 P C 0.168 177.170 177.300 -0.496 0.000 1.328 346 P CA -0.067 62.822 63.100 -0.353 0.000 1.283 346 P CB 0.053 31.519 31.700 -0.390 0.000 1.646 347 Y N -0.117 120.188 120.300 0.008 0.000 2.553 347 Y HA 0.105 4.655 4.550 0.000 0.000 0.303 347 Y C 1.780 177.666 175.900 -0.023 0.000 1.194 347 Y CA 0.037 58.167 58.100 0.050 0.000 1.305 347 Y CB -0.254 38.253 38.460 0.079 0.000 1.045 347 Y HN -0.145 nan 8.280 nan 0.000 0.514 348 L N -0.077 121.121 121.223 -0.042 0.000 2.558 348 L HA 0.022 4.362 4.340 0.000 0.000 0.225 348 L C 1.735 178.510 176.870 -0.158 0.000 1.128 348 L CA 0.842 55.649 54.840 -0.055 0.000 0.868 348 L CB -0.672 41.343 42.059 -0.072 0.000 1.006 348 L HN 0.159 nan 8.230 nan 0.000 0.454 349 K N -0.873 119.315 120.400 -0.353 0.000 2.148 349 K HA -0.097 4.223 4.320 0.000 0.000 0.204 349 K C -0.290 175.936 176.600 -0.623 0.000 1.050 349 K CA 1.007 56.933 56.287 -0.602 0.000 0.942 349 K CB 0.049 31.997 32.500 -0.920 0.000 0.724 349 K HN 0.096 nan 8.250 nan 0.000 0.446 350 Y N 0.064 120.352 120.300 -0.021 0.000 2.468 350 Y HA 0.329 4.880 4.550 0.000 0.000 0.342 350 Y C 0.193 176.116 175.900 0.039 0.000 1.021 350 Y CA -1.323 56.777 58.100 -0.000 0.000 1.079 350 Y CB 0.815 39.279 38.460 0.006 0.000 1.226 350 Y HN -0.215 nan 8.280 nan 0.000 0.460 351 L N 4.268 125.617 121.223 0.210 0.000 2.452 351 L HA 0.135 4.475 4.340 0.000 0.000 0.267 351 L C -1.403 175.584 176.870 0.196 0.000 1.188 351 L CA -1.448 53.493 54.840 0.169 0.000 0.821 351 L CB 0.704 42.854 42.059 0.152 0.000 1.102 351 L HN 0.469 nan 8.230 nan 0.000 0.470 352 P HA -0.205 nan 4.420 nan 0.000 0.216 352 P C 1.563 179.079 177.300 0.360 0.000 1.153 352 P CA 1.582 64.850 63.100 0.279 0.000 0.858 352 P CB 0.099 31.965 31.700 0.276 0.000 0.789 353 S N -1.368 114.514 115.700 0.303 0.000 2.387 353 S HA -0.146 4.324 4.470 0.000 0.000 0.230 353 S C 1.952 176.673 174.600 0.203 0.000 1.035 353 S CA 1.715 59.940 58.200 0.041 0.000 1.014 353 S CB -1.660 61.459 63.200 -0.135 0.000 0.836 353 S HN 0.008 nan 8.310 nan 0.000 0.466 354 V N 1.048 120.959 119.914 -0.004 0.000 2.685 354 V HA 0.176 4.297 4.120 0.000 0.000 0.244 354 V C 2.246 178.281 176.094 -0.099 0.000 1.054 354 V CA 0.746 62.891 62.300 -0.258 0.000 1.076 354 V CB -0.503 31.068 31.823 -0.420 0.000 0.725 354 V HN 0.392 nan 8.190 nan 0.000 0.467 355 I N 0.696 121.290 120.570 0.040 0.000 2.252 355 I HA -0.206 3.964 4.170 0.000 0.000 0.245 355 I C 2.570 178.754 176.117 0.113 0.000 1.102 355 I CA 1.588 62.936 61.300 0.081 0.000 1.385 355 I CB -0.329 37.756 38.000 0.141 0.000 1.064 355 I HN 0.279 nan 8.210 nan 0.000 0.414 356 A N 0.475 123.401 122.820 0.177 0.000 1.897 356 A HA -0.025 4.295 4.320 0.000 0.000 0.215 356 A C 2.413 180.233 177.584 0.394 0.000 1.181 356 A CA 1.397 53.568 52.037 0.224 0.000 0.620 356 A CB -1.434 17.628 19.000 0.104 0.000 0.821 356 A HN 0.428 nan 8.150 nan 0.000 0.443 357 G N 0.204 109.267 108.800 0.439 0.000 2.719 357 G HA2 -0.231 3.729 3.960 0.000 0.000 0.219 357 G HA3 -0.231 3.729 3.960 0.000 0.000 0.219 357 G C 1.836 176.861 174.900 0.207 0.000 1.234 357 G CA 2.393 47.695 45.100 0.337 0.000 0.788 357 G HN 0.959 nan 8.290 nan 0.000 0.619 358 A N 0.993 123.814 122.820 0.003 0.000 1.873 358 A HA 0.137 4.458 4.320 0.000 0.000 0.218 358 A C 2.919 180.620 177.584 0.195 0.000 1.193 358 A CA 3.099 55.152 52.037 0.027 0.000 0.629 358 A CB -1.118 17.831 19.000 -0.086 0.000 0.826 358 A HN 1.225 nan 8.150 nan 0.000 0.447 359 A N -1.299 121.641 122.820 0.200 0.000 1.908 359 A HA -0.089 4.231 4.320 0.000 0.000 0.218 359 A C 1.994 179.831 177.584 0.421 0.000 1.181 359 A CA 1.779 53.956 52.037 0.234 0.000 0.627 359 A CB -0.795 18.307 19.000 0.170 0.000 0.818 359 A HN 0.553 nan 8.150 nan 0.000 0.445 360 F N 0.513 120.672 119.950 0.348 0.000 2.045 360 F HA -0.292 4.235 4.527 0.000 0.000 0.297 360 F C 2.222 178.239 175.800 0.361 0.000 1.114 360 F CA 2.244 60.505 58.000 0.435 0.000 1.207 360 F CB -1.260 38.093 39.000 0.589 0.000 0.964 360 F HN 0.565 nan 8.300 nan 0.000 0.486 361 H N -0.394 118.931 119.070 0.425 0.000 2.253 361 H HA -0.164 4.392 4.556 0.000 0.000 0.296 361 H C 2.211 177.657 175.328 0.197 0.000 1.074 361 H CA 2.342 58.529 56.048 0.231 0.000 1.263 361 H CB -0.942 28.965 29.762 0.241 0.000 1.363 361 H HN 0.211 nan 8.280 nan 0.000 0.489 362 L N 0.639 121.805 121.223 -0.095 0.000 2.034 362 L HA -0.251 4.089 4.340 0.000 0.000 0.217 362 L C 2.525 179.448 176.870 0.088 0.000 1.077 362 L CA 2.384 57.252 54.840 0.047 0.000 0.769 362 L CB -1.557 40.620 42.059 0.197 0.000 0.890 362 L HN 0.497 nan 8.230 nan 0.000 0.435 363 A N -1.034 121.849 122.820 0.105 0.000 1.858 363 A HA -0.217 4.104 4.320 0.000 0.000 0.216 363 A C 2.347 179.931 177.584 -0.000 0.000 1.190 363 A CA 1.973 54.068 52.037 0.097 0.000 0.617 363 A CB -1.002 18.099 19.000 0.168 0.000 0.827 363 A HN 0.493 nan 8.150 nan 0.000 0.443 364 L N -1.830 119.321 121.223 -0.120 0.000 1.951 364 L HA -0.263 4.077 4.340 0.000 0.000 0.222 364 L C 2.549 179.377 176.870 -0.070 0.000 1.078 364 L CA 2.497 57.239 54.840 -0.162 0.000 0.778 364 L CB -0.563 41.309 42.059 -0.312 0.000 0.893 364 L HN 0.618 nan 8.230 nan 0.000 0.436 365 Y N -0.194 119.988 120.300 -0.197 0.000 2.465 365 Y HA -0.260 4.291 4.550 0.000 0.000 0.289 365 Y C 2.125 177.984 175.900 -0.069 0.000 1.150 365 Y CA 2.021 60.044 58.100 -0.129 0.000 1.293 365 Y CB -0.334 37.979 38.460 -0.245 0.000 0.977 365 Y HN 0.234 nan 8.280 nan 0.000 0.556 366 T N -0.797 113.656 114.554 -0.168 0.000 2.818 366 T HA -0.101 4.249 4.350 0.000 0.000 0.246 366 T C 1.994 176.613 174.700 -0.135 0.000 1.036 366 T CA 1.374 63.381 62.100 -0.155 0.000 1.160 366 T CB -0.784 68.126 68.868 0.070 0.000 0.869 366 T HN 0.125 nan 8.240 nan 0.000 0.419 367 V N 2.237 122.117 119.914 -0.058 0.000 2.231 367 V HA -0.149 3.971 4.120 0.000 0.000 0.250 367 V C 1.955 178.004 176.094 -0.074 0.000 1.058 367 V CA 2.141 64.413 62.300 -0.047 0.000 1.022 367 V CB -0.902 30.904 31.823 -0.029 0.000 0.640 367 V HN 0.796 nan 8.190 nan 0.000 0.445 368 T N -3.922 110.579 114.554 -0.089 0.000 3.866 368 T HA 0.474 4.825 4.350 0.000 0.000 0.241 368 T C 1.130 175.781 174.700 -0.082 0.000 1.017 368 T CA 0.389 62.442 62.100 -0.078 0.000 1.300 368 T CB 0.330 69.168 68.868 -0.051 0.000 0.968 368 T HN 0.753 nan 8.240 nan 0.000 0.595 369 G N 2.136 110.841 108.800 -0.157 0.000 2.393 369 G HA2 -0.409 3.551 3.960 0.000 0.000 0.270 369 G HA3 -0.409 3.551 3.960 0.000 0.000 0.270 369 G C 0.410 175.364 174.900 0.090 0.000 1.043 369 G CA 1.660 46.677 45.100 -0.139 0.000 0.672 369 G HN 0.807 nan 8.290 nan 0.000 0.582 370 Q N -0.361 119.490 119.800 0.085 0.000 2.841 370 Q HA 0.603 4.943 4.340 0.000 0.000 0.198 370 Q C 0.326 176.466 176.000 0.233 0.000 1.135 370 Q CA 0.418 56.293 55.803 0.121 0.000 1.167 370 Q CB 0.355 29.120 28.738 0.046 0.000 1.288 370 Q HN 0.238 nan 8.270 nan 0.000 0.670 371 S N -1.326 114.497 115.700 0.204 0.000 2.697 371 S HA 0.247 4.718 4.470 0.000 0.000 0.289 371 S C -1.614 173.172 174.600 0.310 0.000 1.149 371 S CA -0.859 57.559 58.200 0.364 0.000 0.850 371 S CB 0.767 64.112 63.200 0.242 0.000 1.151 371 S HN 0.670 nan 8.310 nan 0.000 0.491 372 W N 4.326 125.745 121.300 0.198 0.000 2.643 372 W HA -0.027 4.633 4.660 0.000 0.000 0.377 372 W C -2.736 173.809 176.519 0.044 0.000 1.101 372 W CA -0.457 56.930 57.345 0.071 0.000 1.145 372 W CB -0.640 28.712 29.460 -0.181 0.000 1.207 372 W HN 0.317 nan 8.180 nan 0.000 0.596 373 P HA -0.194 nan 4.420 nan 0.000 0.271 373 P C 0.675 177.718 177.300 -0.429 0.000 1.212 373 P CA 0.716 63.648 63.100 -0.280 0.000 0.788 373 P CB 0.668 32.283 31.700 -0.142 0.000 0.865 374 E N 0.938 121.027 120.200 -0.185 0.000 2.021 374 E HA -0.130 4.220 4.350 0.000 0.000 0.189 374 E C 1.930 178.463 176.600 -0.111 0.000 0.980 374 E CA 1.915 58.248 56.400 -0.112 0.000 0.803 374 E CB -0.908 28.765 29.700 -0.044 0.000 0.766 374 E HN 0.442 nan 8.360 nan 0.000 0.449 375 S N 0.706 116.371 115.700 -0.059 0.000 2.372 375 S HA -0.232 4.238 4.470 0.000 0.000 0.227 375 S C 2.181 176.775 174.600 -0.010 0.000 1.044 375 S CA 1.556 59.763 58.200 0.012 0.000 1.050 375 S CB -0.880 62.371 63.200 0.085 0.000 0.901 375 S HN 0.306 nan 8.310 nan 0.000 0.447 376 L N 0.591 121.693 121.223 -0.202 0.000 2.046 376 L HA -0.002 4.338 4.340 0.000 0.000 0.208 376 L C 2.700 179.253 176.870 -0.528 0.000 1.077 376 L CA 1.346 55.789 54.840 -0.662 0.000 0.747 376 L CB -0.544 40.797 42.059 -1.197 0.000 0.896 376 L HN 0.307 nan 8.230 nan 0.000 0.432 377 I N -0.118 120.188 120.570 -0.440 0.000 2.248 377 I HA -0.363 3.807 4.170 0.000 0.000 0.248 377 I C 2.622 178.722 176.117 -0.028 0.000 1.107 377 I CA 1.527 62.822 61.300 -0.007 0.000 1.373 377 I CB -0.022 38.016 38.000 0.063 0.000 1.055 377 I HN 0.212 nan 8.210 nan 0.000 0.418 378 R N -0.132 120.325 120.500 -0.071 0.000 2.161 378 R HA -0.115 4.225 4.340 0.000 0.000 0.213 378 R C 2.205 178.457 176.300 -0.080 0.000 1.055 378 R CA 0.885 56.957 56.100 -0.047 0.000 0.996 378 R CB -0.188 30.095 30.300 -0.028 0.000 0.901 378 R HN 0.358 nan 8.270 nan 0.000 0.456 379 K N 0.926 121.247 120.400 -0.131 0.000 1.995 379 K HA -0.103 4.217 4.320 0.000 0.000 0.207 379 K C 2.175 178.606 176.600 -0.281 0.000 1.041 379 K CA 1.914 58.063 56.287 -0.229 0.000 0.942 379 K CB -0.247 32.075 32.500 -0.296 0.000 0.731 379 K HN 0.107 nan 8.250 nan 0.000 0.439 380 T N -2.364 112.048 114.554 -0.237 0.000 2.821 380 T HA 0.030 4.380 4.350 0.000 0.000 0.267 380 T C 1.540 176.087 174.700 -0.256 0.000 1.046 380 T CA 1.447 63.450 62.100 -0.162 0.000 1.139 380 T CB -0.693 68.232 68.868 0.095 0.000 0.871 380 T HN 0.602 nan 8.240 nan 0.000 0.454 381 G N 0.270 109.021 108.800 -0.082 0.000 2.155 381 G HA2 -0.235 3.725 3.960 0.000 0.000 0.257 381 G HA3 -0.235 3.725 3.960 0.000 0.000 0.257 381 G C -0.123 174.788 174.900 0.018 0.000 0.983 381 G CA 0.515 45.583 45.100 -0.052 0.000 0.676 381 G HN 0.645 nan 8.290 nan 0.000 0.528 382 Y N 0.651 121.083 120.300 0.221 0.000 2.432 382 Y HA 0.710 5.261 4.550 0.000 0.000 0.322 382 Y C 1.155 177.166 175.900 0.185 0.000 1.246 382 Y CA -0.226 57.921 58.100 0.078 0.000 1.268 382 Y CB 1.843 40.234 38.460 -0.114 0.000 1.276 382 Y HN 0.508 nan 8.280 nan 0.000 0.499 383 T N -2.995 111.558 114.554 -0.002 0.000 2.648 383 T HA 0.269 4.619 4.350 0.000 0.000 0.304 383 T C 0.107 174.586 174.700 -0.368 0.000 1.312 383 T CA -0.796 61.271 62.100 -0.055 0.000 1.023 383 T CB 0.499 69.402 68.868 0.059 0.000 1.612 383 T HN 0.211 nan 8.240 nan 0.000 0.487 384 L N 0.545 121.646 121.223 -0.202 0.000 2.201 384 L HA 0.208 4.548 4.340 0.000 0.000 0.212 384 L C 2.623 179.373 176.870 -0.200 0.000 1.105 384 L CA 1.740 56.427 54.840 -0.255 0.000 0.775 384 L CB -0.881 41.058 42.059 -0.199 0.000 0.913 384 L HN 0.861 nan 8.230 nan 0.000 0.440 385 E N -1.207 118.915 120.200 -0.130 0.000 2.230 385 E HA -0.084 4.267 4.350 0.000 0.000 0.192 385 E C 2.160 178.687 176.600 -0.121 0.000 0.987 385 E CA 0.786 57.125 56.400 -0.102 0.000 0.841 385 E CB 0.186 29.853 29.700 -0.054 0.000 0.783 385 E HN 0.391 nan 8.360 nan 0.000 0.481 386 S N 0.756 116.371 115.700 -0.141 0.000 2.344 386 S HA -0.150 4.320 4.470 0.000 0.000 0.217 386 S C 1.829 176.253 174.600 -0.293 0.000 1.033 386 S CA 1.216 59.321 58.200 -0.158 0.000 1.017 386 S CB -0.416 62.727 63.200 -0.094 0.000 0.941 386 S HN 0.298 nan 8.310 nan 0.000 0.430 387 L N 1.516 122.484 121.223 -0.424 0.000 2.549 387 L HA 0.015 4.355 4.340 0.000 0.000 0.229 387 L C 2.309 178.986 176.870 -0.322 0.000 1.158 387 L CA 0.594 55.155 54.840 -0.464 0.000 0.842 387 L CB -0.584 41.101 42.059 -0.623 0.000 0.952 387 L HN 0.291 nan 8.230 nan 0.000 0.452 388 K N 1.221 121.479 120.400 -0.236 0.000 2.000 388 K HA -0.205 4.115 4.320 0.000 0.000 0.218 388 K C -0.403 176.122 176.600 -0.125 0.000 1.053 388 K CA 2.113 58.305 56.287 -0.158 0.000 0.946 388 K CB -0.866 31.565 32.500 -0.116 0.000 0.723 388 K HN 0.108 nan 8.250 nan 0.000 0.446 389 P HA -0.238 nan 4.420 nan 0.000 0.213 389 P C 1.558 178.818 177.300 -0.067 0.000 1.176 389 P CA 1.465 64.552 63.100 -0.021 0.000 0.919 389 P CB -0.195 31.555 31.700 0.084 0.000 0.791 390 C N -1.214 117.877 119.300 -0.348 0.000 2.393 390 C HA -0.163 4.297 4.460 0.000 0.000 0.276 390 C C 2.530 177.414 174.990 -0.178 0.000 1.215 390 C CA 0.867 59.500 59.018 -0.641 0.000 1.743 390 C CB -1.913 25.023 27.740 -1.338 0.000 2.044 390 C HN 0.080 nan 8.230 nan 0.000 0.464 391 L N 0.543 121.680 121.223 -0.143 0.000 1.970 391 L HA -0.134 4.206 4.340 0.000 0.000 0.212 391 L C 2.520 179.437 176.870 0.078 0.000 1.071 391 L CA 2.275 57.113 54.840 -0.004 0.000 0.751 391 L CB -0.961 41.071 42.059 -0.046 0.000 0.889 391 L HN 0.244 nan 8.230 nan 0.000 0.432 392 M N -0.881 118.731 119.600 0.019 0.000 2.108 392 M HA -0.257 4.223 4.480 0.000 0.000 0.257 392 M C 2.035 178.402 176.300 0.112 0.000 1.071 392 M CA 1.546 56.878 55.300 0.053 0.000 1.093 392 M CB -1.367 31.240 32.600 0.011 0.000 1.345 392 M HN 0.297 nan 8.290 nan 0.000 0.403 393 D N -0.497 119.957 120.400 0.090 0.000 2.097 393 D HA -0.102 4.538 4.640 0.000 0.000 0.197 393 D C 2.009 178.464 176.300 0.257 0.000 0.984 393 D CA 0.862 54.929 54.000 0.112 0.000 0.826 393 D CB -0.139 40.664 40.800 0.004 0.000 0.973 393 D HN 0.205 nan 8.370 nan 0.000 0.460 394 L N 0.452 121.872 121.223 0.327 0.000 2.083 394 L HA -0.146 4.195 4.340 0.000 0.000 0.209 394 L C 2.206 179.236 176.870 0.266 0.000 1.083 394 L CA 1.792 56.837 54.840 0.342 0.000 0.752 394 L CB -0.826 41.374 42.059 0.235 0.000 0.899 394 L HN 0.107 nan 8.230 nan 0.000 0.433 395 H N -1.257 117.925 119.070 0.187 0.000 2.270 395 H HA -0.179 4.378 4.556 0.000 0.000 0.299 395 H C 2.152 177.589 175.328 0.183 0.000 1.077 395 H CA 1.978 58.145 56.048 0.198 0.000 1.294 395 H CB 0.060 29.910 29.762 0.146 0.000 1.371 395 H HN 0.235 nan 8.280 nan 0.000 0.491 396 Q N -0.169 119.710 119.800 0.131 0.000 2.197 396 Q HA -0.121 4.219 4.340 0.000 0.000 0.207 396 Q C 2.344 178.395 176.000 0.085 0.000 0.984 396 Q CA 2.036 57.888 55.803 0.082 0.000 0.869 396 Q CB -0.733 28.082 28.738 0.128 0.000 0.906 396 Q HN 0.597 nan 8.270 nan 0.000 0.426 397 T N -0.413 114.227 114.554 0.143 0.000 2.904 397 T HA -0.114 4.236 4.350 0.000 0.000 0.267 397 T C 1.342 176.124 174.700 0.138 0.000 1.059 397 T CA 0.985 63.174 62.100 0.149 0.000 1.137 397 T CB -0.318 68.659 68.868 0.181 0.000 0.879 397 T HN 0.247 nan 8.240 nan 0.000 0.467 398 Y N 2.141 122.427 120.300 -0.023 0.000 2.184 398 Y HA 0.125 4.675 4.550 0.000 0.000 0.290 398 Y C 1.893 177.780 175.900 -0.020 0.000 1.129 398 Y CA 0.212 58.315 58.100 0.004 0.000 1.144 398 Y CB -0.865 37.599 38.460 0.007 0.000 0.995 398 Y HN 0.135 nan 8.280 nan 0.000 0.513 399 L N -0.024 121.200 121.223 0.000 0.000 2.551 399 L HA -0.206 4.134 4.340 0.000 0.000 0.230 399 L C 1.321 178.199 176.870 0.013 0.000 1.163 399 L CA 1.514 56.303 54.840 -0.084 0.000 0.826 399 L CB -0.397 41.556 42.059 -0.177 0.000 0.943 399 L HN 0.164 nan 8.230 nan 0.000 0.452 400 K N -1.527 118.919 120.400 0.076 0.000 2.520 400 K HA 0.259 4.579 4.320 0.000 0.000 0.206 400 K C 1.736 178.422 176.600 0.143 0.000 1.122 400 K CA 0.381 56.723 56.287 0.092 0.000 1.045 400 K CB 0.768 33.318 32.500 0.085 0.000 0.932 400 K HN 0.060 nan 8.250 nan 0.000 0.571 401 A N 2.849 125.761 122.820 0.154 0.000 1.883 401 A HA -0.095 4.225 4.320 0.000 0.000 0.217 401 A C -0.785 176.893 177.584 0.157 0.000 1.186 401 A CA 1.344 53.475 52.037 0.156 0.000 0.624 401 A CB -1.294 17.842 19.000 0.226 0.000 0.822 401 A HN 0.070 nan 8.150 nan 0.000 0.444 402 P HA -0.218 nan 4.420 nan 0.000 0.214 402 P C 0.873 178.235 177.300 0.103 0.000 1.164 402 P CA 1.930 65.095 63.100 0.107 0.000 0.942 402 P CB -0.224 31.519 31.700 0.071 0.000 0.791 403 Q N -2.970 116.889 119.800 0.098 0.000 2.360 403 Q HA 0.014 4.354 4.340 0.000 0.000 0.202 403 Q C 0.954 177.027 176.000 0.121 0.000 0.915 403 Q CA 0.118 55.974 55.803 0.088 0.000 0.943 403 Q CB -1.099 27.672 28.738 0.056 0.000 1.064 403 Q HN 0.468 nan 8.270 nan 0.000 0.511 404 H N 0.449 119.541 119.070 0.037 0.000 2.972 404 H HA 0.081 4.637 4.556 0.000 0.000 0.343 404 H C 0.979 176.323 175.328 0.026 0.000 1.054 404 H CA 0.661 56.726 56.048 0.028 0.000 1.412 404 H CB 0.863 30.639 29.762 0.022 0.000 1.385 404 H HN 0.181 nan 8.280 nan 0.000 0.600 405 A N 4.866 127.716 122.820 0.049 0.000 2.139 405 A HA -0.160 4.160 4.320 0.000 0.000 0.221 405 A C 0.614 178.358 177.584 0.266 0.000 1.159 405 A CA 1.094 53.201 52.037 0.118 0.000 0.662 405 A CB -0.093 18.888 19.000 -0.031 0.000 0.796 405 A HN 0.637 nan 8.150 nan 0.000 0.463 406 Q N -0.832 119.255 119.800 0.479 0.000 2.316 406 Q HA 0.554 4.894 4.340 0.000 0.000 0.264 406 Q C -0.381 175.649 176.000 0.050 0.000 0.987 406 Q CA -0.320 55.585 55.803 0.170 0.000 0.852 406 Q CB 1.618 30.389 28.738 0.055 0.000 1.287 406 Q HN 0.307 nan 8.270 nan 0.000 0.448 407 Q N 0.292 120.119 119.800 0.045 0.000 2.093 407 Q HA 0.233 4.573 4.340 0.000 0.000 0.217 407 Q C 0.536 176.559 176.000 0.038 0.000 0.785 407 Q CA 0.044 55.870 55.803 0.039 0.000 1.038 407 Q CB 0.912 29.690 28.738 0.068 0.000 1.190 407 Q HN 0.524 nan 8.270 nan 0.000 0.468 408 S N 0.425 116.138 115.700 0.021 0.000 2.383 408 S HA -0.037 4.433 4.470 0.000 0.000 0.227 408 S C 1.915 176.538 174.600 0.038 0.000 1.026 408 S CA 0.892 59.109 58.200 0.028 0.000 0.981 408 S CB 0.018 63.229 63.200 0.018 0.000 0.818 408 S HN 0.343 nan 8.310 nan 0.000 0.472 409 I N 1.440 122.009 120.570 -0.001 0.000 2.202 409 I HA -0.157 4.013 4.170 0.000 0.000 0.242 409 I C 2.710 178.943 176.117 0.193 0.000 1.091 409 I CA 0.939 62.261 61.300 0.036 0.000 1.368 409 I CB -0.363 37.526 38.000 -0.185 0.000 1.058 409 I HN 0.131 nan 8.210 nan 0.000 0.410 410 R N 0.959 121.561 120.500 0.171 0.000 2.112 410 R HA -0.247 4.093 4.340 0.000 0.000 0.242 410 R C 2.214 178.664 176.300 0.249 0.000 1.137 410 R CA 1.940 58.228 56.100 0.314 0.000 0.944 410 R CB -0.764 29.662 30.300 0.210 0.000 0.857 410 R HN 0.383 nan 8.270 nan 0.000 0.435 411 E N 0.560 120.855 120.200 0.159 0.000 2.031 411 E HA -0.162 4.188 4.350 0.000 0.000 0.193 411 E C 1.881 178.559 176.600 0.130 0.000 0.994 411 E CA 1.315 57.788 56.400 0.121 0.000 0.800 411 E CB -0.220 29.528 29.700 0.080 0.000 0.752 411 E HN 0.257 nan 8.360 nan 0.000 0.447 412 K N -0.230 120.249 120.400 0.132 0.000 2.052 412 K HA -0.226 4.094 4.320 0.000 0.000 0.215 412 K C 0.903 177.521 176.600 0.030 0.000 1.053 412 K CA 1.625 57.959 56.287 0.077 0.000 0.934 412 K CB -0.328 32.226 32.500 0.089 0.000 0.717 412 K HN 0.199 nan 8.250 nan 0.000 0.450 413 Y N 0.809 121.152 120.300 0.072 0.000 2.547 413 Y HA 0.096 4.646 4.550 0.000 0.000 0.325 413 Y C 1.157 177.120 175.900 0.106 0.000 1.165 413 Y CA 0.237 58.398 58.100 0.102 0.000 1.300 413 Y CB 0.317 38.892 38.460 0.190 0.000 1.126 413 Y HN 0.101 nan 8.280 nan 0.000 0.513 414 K N -0.649 119.853 120.400 0.170 0.000 2.335 414 K HA 0.007 4.327 4.320 0.000 0.000 0.195 414 K C 1.068 177.717 176.600 0.081 0.000 1.058 414 K CA -0.018 56.335 56.287 0.110 0.000 0.988 414 K CB 0.196 32.746 32.500 0.083 0.000 0.880 414 K HN 0.178 nan 8.250 nan 0.000 0.513 415 N N 1.281 120.030 118.700 0.081 0.000 2.255 415 N HA -0.096 4.644 4.740 0.000 0.000 0.253 415 N C 1.103 176.603 175.510 -0.017 0.000 1.313 415 N CA 0.819 53.886 53.050 0.029 0.000 0.912 415 N CB 1.131 39.633 38.487 0.025 0.000 1.145 415 N HN -0.048 nan 8.380 nan 0.000 0.511 416 S N 0.708 116.350 115.700 -0.096 0.000 2.378 416 S HA -0.270 4.200 4.470 0.000 0.000 0.221 416 S C 1.836 176.222 174.600 -0.357 0.000 1.037 416 S CA 2.367 60.442 58.200 -0.208 0.000 1.069 416 S CB -0.637 62.444 63.200 -0.198 0.000 1.006 416 S HN 0.700 nan 8.310 nan 0.000 0.423 417 K N -0.295 119.883 120.400 -0.370 0.000 2.108 417 K HA -0.243 4.077 4.320 0.000 0.000 0.219 417 K C 1.372 177.613 176.600 -0.598 0.000 1.054 417 K CA 2.530 58.459 56.287 -0.597 0.000 0.945 417 K CB -0.486 31.443 32.500 -0.952 0.000 0.728 417 K HN 0.713 nan 8.250 nan 0.000 0.462 418 Y N -1.198 119.104 120.300 0.003 0.000 2.493 418 Y HA 0.179 4.729 4.550 0.000 0.000 0.275 418 Y C -0.303 175.799 175.900 0.336 0.000 1.183 418 Y CA 0.108 58.324 58.100 0.194 0.000 1.258 418 Y CB 0.033 38.459 38.460 -0.056 0.000 1.108 418 Y HN 0.230 nan 8.280 nan 0.000 0.521 419 H N -1.164 117.935 119.070 0.048 0.000 2.903 419 H HA -0.134 4.423 4.556 0.000 0.000 0.285 419 H C 1.707 177.065 175.328 0.050 0.000 1.231 419 H CA 0.343 56.412 56.048 0.035 0.000 1.135 419 H CB -1.555 28.228 29.762 0.035 0.000 1.328 419 H HN 0.546 nan 8.280 nan 0.000 0.388 420 G N -0.717 108.154 108.800 0.119 0.000 2.200 420 G HA2 -0.405 3.555 3.960 0.000 0.000 0.268 420 G HA3 -0.405 3.555 3.960 0.000 0.000 0.268 420 G C 1.575 176.524 174.900 0.083 0.000 0.986 420 G CA 1.526 46.681 45.100 0.092 0.000 0.677 420 G HN 1.308 nan 8.290 nan 0.000 0.532 421 V N -0.848 119.137 119.914 0.117 0.000 2.428 421 V HA -0.268 3.852 4.120 0.000 0.000 0.255 421 V C 2.882 178.859 176.094 -0.195 0.000 1.080 421 V CA 3.166 65.478 62.300 0.021 0.000 1.083 421 V CB -1.450 30.425 31.823 0.087 0.000 0.665 421 V HN 1.316 nan 8.190 nan 0.000 0.461 422 S N 1.543 117.067 115.700 -0.294 0.000 2.359 422 S HA -0.185 4.285 4.470 0.000 0.000 0.224 422 S C 1.940 176.422 174.600 -0.196 0.000 1.035 422 S CA 1.913 59.745 58.200 -0.612 0.000 1.018 422 S CB -1.010 62.050 63.200 -0.234 0.000 0.876 422 S HN 0.627 nan 8.310 nan 0.000 0.448 423 L N 1.655 122.841 121.223 -0.061 0.000 1.997 423 L HA -0.068 4.273 4.340 0.000 0.000 0.216 423 L C 0.987 177.850 176.870 -0.012 0.000 1.074 423 L CA 0.875 55.710 54.840 -0.009 0.000 0.763 423 L CB -1.292 40.774 42.059 0.011 0.000 0.890 423 L HN 0.374 nan 8.230 nan 0.000 0.434 424 L N 0.526 121.740 121.223 -0.015 0.000 2.578 424 L HA 0.008 4.348 4.340 0.000 0.000 0.279 424 L C 0.178 177.036 176.870 -0.020 0.000 1.227 424 L CA -0.002 54.832 54.840 -0.011 0.000 0.900 424 L CB -0.646 41.413 42.059 0.001 0.000 1.144 424 L HN 0.167 nan 8.230 nan 0.000 0.496 425 N N 3.901 122.568 118.700 -0.055 0.000 2.416 425 N HA 0.157 4.897 4.740 0.000 0.000 0.246 425 N C -2.028 173.347 175.510 -0.226 0.000 1.260 425 N CA -0.863 52.111 53.050 -0.127 0.000 0.897 425 N CB 0.319 38.750 38.487 -0.094 0.000 1.110 425 N HN 0.591 nan 8.380 nan 0.000 0.439 426 P HA 0.254 nan 4.420 nan 0.000 0.293 426 P C -2.744 174.412 177.300 -0.239 0.000 1.304 426 P CA -1.021 61.683 63.100 -0.661 0.000 0.767 426 P CB -0.052 30.999 31.700 -1.081 0.000 1.247 427 P HA 0.155 nan 4.420 nan 0.000 0.286 427 P C 0.866 178.224 177.300 0.097 0.000 1.261 427 P CA -0.273 62.841 63.100 0.022 0.000 0.821 427 P CB 1.167 32.933 31.700 0.110 0.000 1.013 428 E N 1.808 122.044 120.200 0.061 0.000 2.021 428 E HA -0.131 4.219 4.350 0.000 0.000 0.200 428 E C 0.535 177.234 176.600 0.166 0.000 1.015 428 E CA 1.253 57.699 56.400 0.077 0.000 0.824 428 E CB -0.768 28.957 29.700 0.042 0.000 0.762 428 E HN 0.611 nan 8.360 nan 0.000 0.454 429 T N -3.080 111.553 114.554 0.130 0.000 2.864 429 T HA 0.513 4.864 4.350 0.000 0.000 0.289 429 T C 0.581 175.314 174.700 0.056 0.000 1.082 429 T CA -0.891 61.248 62.100 0.067 0.000 1.009 429 T CB 1.471 70.365 68.868 0.043 0.000 1.234 429 T HN 0.135 nan 8.240 nan 0.000 0.526 430 L N -0.125 121.063 121.223 -0.058 0.000 2.638 430 L HA 0.415 4.755 4.340 0.000 0.000 0.232 430 L C 0.146 177.010 176.870 -0.010 0.000 1.099 430 L CA -0.378 54.451 54.840 -0.019 0.000 0.883 430 L CB -0.545 41.364 42.059 -0.250 0.000 1.136 430 L HN 0.813 nan 8.230 nan 0.000 0.492 431 N N 0.936 119.640 118.700 0.007 0.000 2.726 431 N HA -0.148 4.592 4.740 0.000 0.000 0.253 431 N C -0.753 174.721 175.510 -0.060 0.000 1.059 431 N CA 0.387 53.442 53.050 0.009 0.000 0.701 431 N CB -0.906 37.632 38.487 0.085 0.000 0.899 431 N HN 0.193 nan 8.380 nan 0.000 0.548 432 L N 0.000 121.178 121.223 -0.076 0.000 2.949 432 L HA 0.000 4.340 4.340 0.000 0.000 0.249 432 L CA 0.000 54.788 54.840 -0.087 0.000 0.813 432 L CB 0.000 41.990 42.059 -0.115 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502