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 1okw_1_B 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 0.000 176.052 176.094 -0.070 0.000 1.182 175 V CA 0.000 62.261 62.300 -0.065 0.000 1.235 175 V CB 0.000 31.763 31.823 -0.101 0.000 1.184 176 P HA 0.335 nan 4.420 nan 0.000 0.267 176 P C 0.180 177.279 177.300 -0.335 0.000 1.200 176 P CA -0.103 62.924 63.100 -0.122 0.000 0.772 176 P CB 0.565 32.378 31.700 0.190 0.000 0.855 177 D N 0.140 120.068 120.400 -0.785 0.000 2.351 177 D HA -0.107 4.532 4.640 -0.001 0.000 0.216 177 D C 0.534 176.567 176.300 -0.446 0.000 0.968 177 D CA 1.278 54.878 54.000 -0.667 0.000 0.899 177 D CB -0.233 40.134 40.800 -0.722 0.000 0.907 177 D HN 0.550 nan 8.370 nan 0.000 0.514 178 Y N -4.195 116.153 120.300 0.079 0.000 2.729 178 Y HA 0.286 4.835 4.550 -0.001 0.000 0.266 178 Y C 1.511 177.481 175.900 0.116 0.000 1.064 178 Y CA -0.769 57.377 58.100 0.076 0.000 1.251 178 Y CB -1.029 37.451 38.460 0.034 0.000 1.379 178 Y HN -0.101 nan 8.280 nan 0.000 0.569 179 H N 1.974 121.197 119.070 0.256 0.000 2.273 179 H HA -0.265 4.290 4.556 -0.001 0.000 0.284 179 H C 1.812 177.261 175.328 0.202 0.000 1.113 179 H CA 3.119 59.283 56.048 0.192 0.000 1.169 179 H CB 0.052 29.891 29.762 0.128 0.000 1.349 179 H HN 0.495 nan 8.280 nan 0.000 0.484 180 E N -0.697 119.632 120.200 0.214 0.000 2.058 180 E HA -0.184 4.166 4.350 -0.001 0.000 0.194 180 E C 2.065 178.752 176.600 0.145 0.000 0.997 180 E CA 1.282 57.769 56.400 0.144 0.000 0.801 180 E CB -0.074 29.721 29.700 0.158 0.000 0.746 180 E HN 0.610 nan 8.360 nan 0.000 0.450 181 D N 0.357 120.853 120.400 0.161 0.000 2.097 181 D HA -0.129 4.510 4.640 -0.001 0.000 0.195 181 D C 1.990 178.373 176.300 0.138 0.000 0.989 181 D CA 0.766 54.852 54.000 0.143 0.000 0.827 181 D CB -0.207 40.681 40.800 0.147 0.000 0.966 181 D HN 0.130 nan 8.370 nan 0.000 0.456 182 I N 0.587 121.235 120.570 0.129 0.000 2.076 182 I HA -0.303 3.866 4.170 -0.001 0.000 0.237 182 I C 2.538 178.691 176.117 0.059 0.000 1.059 182 I CA 1.318 62.673 61.300 0.091 0.000 1.317 182 I CB -0.401 37.631 38.000 0.054 0.000 1.037 182 I HN 0.192 nan 8.210 nan 0.000 0.398 183 H N 0.528 119.554 119.070 -0.074 0.000 2.357 183 H HA -0.226 4.329 4.556 -0.001 0.000 0.296 183 H C 2.130 177.486 175.328 0.046 0.000 1.108 183 H CA 2.340 58.345 56.048 -0.071 0.000 1.273 183 H CB -0.066 29.601 29.762 -0.159 0.000 1.367 183 H HN 0.286 nan 8.280 nan 0.000 0.498 184 T N 0.015 114.575 114.554 0.010 0.000 2.821 184 T HA -0.165 4.184 4.350 -0.001 0.000 0.267 184 T C 1.662 176.362 174.700 -0.000 0.000 1.046 184 T CA 1.406 63.507 62.100 0.001 0.000 1.139 184 T CB -0.484 68.445 68.868 0.101 0.000 0.871 184 T HN 0.463 nan 8.240 nan 0.000 0.454 185 Y N 1.308 121.570 120.300 -0.064 0.000 2.286 185 Y HA 0.162 4.711 4.550 -0.001 0.000 0.293 185 Y C 1.912 177.774 175.900 -0.063 0.000 1.124 185 Y CA 0.723 58.796 58.100 -0.045 0.000 1.178 185 Y CB -0.392 38.049 38.460 -0.033 0.000 1.010 185 Y HN 0.088 nan 8.280 nan 0.000 0.536 186 L N -0.097 121.049 121.223 -0.128 0.000 2.079 186 L HA -0.239 4.101 4.340 -0.001 0.000 0.210 186 L C 2.531 179.367 176.870 -0.056 0.000 1.081 186 L CA 1.183 55.892 54.840 -0.218 0.000 0.752 186 L CB -0.490 41.307 42.059 -0.437 0.000 0.896 186 L HN 0.161 nan 8.230 nan 0.000 0.433 187 R N -0.046 120.427 120.500 -0.045 0.000 2.115 187 R HA -0.152 4.187 4.340 -0.001 0.000 0.230 187 R C 2.016 178.288 176.300 -0.047 0.000 1.111 187 R CA 0.979 57.084 56.100 0.009 0.000 0.976 187 R CB -0.324 29.913 30.300 -0.105 0.000 0.870 187 R HN 0.497 nan 8.270 nan 0.000 0.445 188 E N 0.093 120.218 120.200 -0.125 0.000 2.077 188 E HA -0.149 4.201 4.350 -0.001 0.000 0.193 188 E C 1.621 178.115 176.600 -0.177 0.000 0.989 188 E CA 0.957 57.272 56.400 -0.142 0.000 0.800 188 E CB 0.174 29.776 29.700 -0.163 0.000 0.746 188 E HN 0.036 nan 8.360 nan 0.000 0.452 189 M N 0.971 120.399 119.600 -0.287 0.000 2.288 189 M HA -0.098 4.381 4.480 -0.001 0.000 0.266 189 M C 2.108 178.352 176.300 -0.094 0.000 1.072 189 M CA 1.384 56.536 55.300 -0.246 0.000 1.132 189 M CB -0.920 31.466 32.600 -0.356 0.000 1.386 189 M HN 0.255 nan 8.290 nan 0.000 0.432 190 E N 0.088 120.273 120.200 -0.025 0.000 2.153 190 E HA -0.117 4.232 4.350 -0.001 0.000 0.194 190 E C 1.764 178.375 176.600 0.018 0.000 0.988 190 E CA 1.416 57.840 56.400 0.041 0.000 0.811 190 E CB -0.558 29.223 29.700 0.136 0.000 0.746 190 E HN 0.255 nan 8.360 nan 0.000 0.466 191 V N 1.288 121.203 119.914 0.002 0.000 2.490 191 V HA -0.223 3.896 4.120 -0.001 0.000 0.250 191 V C 2.177 178.268 176.094 -0.004 0.000 1.061 191 V CA 2.207 64.509 62.300 0.003 0.000 1.064 191 V CB -0.440 31.384 31.823 0.000 0.000 0.670 191 V HN 0.234 nan 8.190 nan 0.000 0.461 192 K N -1.177 119.212 120.400 -0.020 0.000 2.243 192 K HA 0.018 4.337 4.320 -0.001 0.000 0.201 192 K C 1.553 178.146 176.600 -0.011 0.000 1.051 192 K CA 0.955 57.231 56.287 -0.019 0.000 0.970 192 K CB -0.105 32.375 32.500 -0.034 0.000 0.755 192 K HN 0.377 nan 8.250 nan 0.000 0.465 193 C N 1.778 121.074 119.300 -0.007 0.000 2.525 193 C HA 0.212 4.671 4.460 -0.001 0.000 0.313 193 C C 0.382 175.384 174.990 0.020 0.000 1.311 193 C CA -0.780 58.241 59.018 0.005 0.000 1.725 193 C CB -1.168 26.575 27.740 0.005 0.000 1.926 193 C HN 0.222 nan 8.230 nan 0.000 0.595 194 K N 2.313 122.724 120.400 0.018 0.000 2.322 194 K HA 0.258 4.577 4.320 -0.001 0.000 0.283 194 K C -2.332 174.283 176.600 0.025 0.000 1.042 194 K CA -0.880 55.423 56.287 0.028 0.000 0.958 194 K CB 0.726 33.240 32.500 0.024 0.000 0.984 194 K HN 0.119 nan 8.250 nan 0.000 0.473 195 P HA 0.074 nan 4.420 nan 0.000 0.274 195 P C -0.998 176.343 177.300 0.069 0.000 1.231 195 P CA -0.410 62.713 63.100 0.038 0.000 0.790 195 P CB 0.450 32.192 31.700 0.070 0.000 0.951 196 K N 1.249 121.694 120.400 0.074 0.000 2.485 196 K HA 0.022 4.341 4.320 -0.001 0.000 0.277 196 K C 1.364 178.058 176.600 0.157 0.000 0.990 196 K CA 0.053 56.401 56.287 0.102 0.000 0.994 196 K CB -0.155 32.402 32.500 0.095 0.000 0.906 196 K HN 0.171 nan 8.250 nan 0.000 0.488 197 V N 1.068 121.022 119.914 0.067 0.000 2.358 197 V HA -0.137 3.982 4.120 -0.001 0.000 0.246 197 V C 1.898 177.980 176.094 -0.020 0.000 1.047 197 V CA 2.142 64.450 62.300 0.013 0.000 1.035 197 V CB -0.805 30.998 31.823 -0.034 0.000 0.658 197 V HN 0.883 nan 8.190 nan 0.000 0.452 198 G N -0.977 107.823 108.800 0.000 0.000 3.126 198 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.224 198 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.224 198 G C 1.223 176.098 174.900 -0.041 0.000 1.142 198 G CA 0.421 45.493 45.100 -0.046 0.000 0.759 198 G HN 0.655 nan 8.290 nan 0.000 0.550 199 Y N 0.870 121.159 120.300 -0.019 0.000 2.096 199 Y HA -0.337 4.212 4.550 -0.001 0.000 0.276 199 Y C 2.277 178.172 175.900 -0.007 0.000 1.209 199 Y CA 2.090 60.182 58.100 -0.013 0.000 1.137 199 Y CB -0.528 37.927 38.460 -0.007 0.000 0.956 199 Y HN 0.200 nan 8.280 nan 0.000 0.506 200 M N 1.880 121.083 119.600 -0.663 0.000 2.213 200 M HA -0.129 4.350 4.480 -0.001 0.000 0.263 200 M C 2.216 178.430 176.300 -0.144 0.000 1.062 200 M CA 2.274 57.317 55.300 -0.427 0.000 1.105 200 M CB -0.618 31.668 32.600 -0.524 0.000 1.385 200 M HN 0.575 nan 8.290 nan 0.000 0.417 201 K N -0.938 119.388 120.400 -0.124 0.000 2.283 201 K HA -0.144 4.175 4.320 -0.001 0.000 0.202 201 K C 1.508 178.094 176.600 -0.023 0.000 1.048 201 K CA 1.363 57.612 56.287 -0.064 0.000 0.948 201 K CB -0.274 32.188 32.500 -0.062 0.000 0.742 201 K HN 0.275 nan 8.250 nan 0.000 0.458 202 K N 0.743 121.145 120.400 0.002 0.000 2.444 202 K HA 0.086 4.405 4.320 -0.001 0.000 0.193 202 K C -0.004 176.621 176.600 0.041 0.000 1.024 202 K CA 0.071 56.373 56.287 0.025 0.000 1.077 202 K CB 0.449 32.972 32.500 0.039 0.000 0.833 202 K HN 0.196 nan 8.250 nan 0.000 0.517 203 Q N 0.767 120.600 119.800 0.055 0.000 2.314 203 Q HA 0.086 4.425 4.340 -0.001 0.000 0.257 203 Q C -2.037 173.984 176.000 0.035 0.000 0.975 203 Q CA -1.500 54.341 55.803 0.063 0.000 0.933 203 Q CB 1.162 29.964 28.738 0.107 0.000 1.195 203 Q HN -0.003 nan 8.270 nan 0.000 0.426 204 P HA -0.125 nan 4.420 nan 0.000 0.217 204 P C 0.438 177.750 177.300 0.020 0.000 1.150 204 P CA 1.258 64.370 63.100 0.019 0.000 0.832 204 P CB 0.465 32.175 31.700 0.018 0.000 0.787 205 D N -1.899 118.519 120.400 0.030 0.000 2.479 205 D HA 0.138 4.777 4.640 -0.001 0.000 0.216 205 D C 0.569 176.889 176.300 0.034 0.000 1.110 205 D CA -0.086 53.931 54.000 0.029 0.000 0.841 205 D CB 0.355 41.174 40.800 0.032 0.000 1.040 205 D HN 0.129 nan 8.370 nan 0.000 0.505 206 I N -2.886 117.711 120.570 0.045 0.000 2.910 206 I HA 0.635 4.805 4.170 -0.001 0.000 0.310 206 I C -0.208 175.927 176.117 0.031 0.000 1.043 206 I CA -0.771 60.559 61.300 0.049 0.000 1.053 206 I CB 2.240 40.288 38.000 0.081 0.000 1.242 206 I HN -0.315 nan 8.210 nan 0.000 0.452 207 T N 0.716 115.286 114.554 0.025 0.000 2.906 207 T HA 0.363 4.713 4.350 -0.001 0.000 0.295 207 T C 0.446 175.147 174.700 0.002 0.000 1.075 207 T CA -0.614 61.486 62.100 0.001 0.000 1.005 207 T CB 1.584 70.453 68.868 0.001 0.000 1.136 207 T HN 0.820 nan 8.240 nan 0.000 0.498 208 N N 1.035 119.720 118.700 -0.025 0.000 2.205 208 N HA -0.136 4.604 4.740 -0.001 0.000 0.186 208 N C 1.900 177.424 175.510 0.023 0.000 1.015 208 N CA 1.170 54.210 53.050 -0.017 0.000 0.862 208 N CB -0.001 38.462 38.487 -0.040 0.000 0.986 208 N HN 0.489 nan 8.380 nan 0.000 0.429 209 S N 0.499 116.209 115.700 0.017 0.000 2.402 209 S HA -0.034 4.435 4.470 -0.001 0.000 0.229 209 S C 1.861 176.488 174.600 0.046 0.000 1.021 209 S CA 0.839 59.057 58.200 0.030 0.000 0.974 209 S CB -0.004 63.201 63.200 0.008 0.000 0.800 209 S HN 0.218 nan 8.310 nan 0.000 0.484 210 M N 0.515 120.140 119.600 0.042 0.000 2.156 210 M HA 0.026 4.505 4.480 -0.001 0.000 0.264 210 M C 2.440 178.787 176.300 0.078 0.000 1.067 210 M CA 1.249 56.580 55.300 0.053 0.000 1.131 210 M CB -0.351 32.277 32.600 0.047 0.000 1.368 210 M HN 0.255 nan 8.290 nan 0.000 0.416 211 R N 0.732 121.283 120.500 0.084 0.000 2.091 211 R HA -0.174 4.165 4.340 -0.001 0.000 0.238 211 R C 2.082 178.447 176.300 0.109 0.000 1.136 211 R CA 1.798 57.963 56.100 0.108 0.000 0.959 211 R CB -0.276 30.092 30.300 0.113 0.000 0.856 211 R HN 0.377 nan 8.270 nan 0.000 0.437 212 A N 1.038 123.920 122.820 0.103 0.000 1.877 212 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 212 A C 2.164 179.827 177.584 0.132 0.000 1.186 212 A CA 1.439 53.549 52.037 0.122 0.000 0.620 212 A CB -0.478 18.616 19.000 0.157 0.000 0.822 212 A HN 0.359 nan 8.150 nan 0.000 0.443 213 I N -0.794 119.847 120.570 0.119 0.000 2.208 213 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 213 I C 2.429 178.647 176.117 0.169 0.000 1.097 213 I CA 1.283 62.657 61.300 0.124 0.000 1.363 213 I CB -0.263 37.784 38.000 0.079 0.000 1.051 213 I HN 0.414 nan 8.210 nan 0.000 0.413 214 L N 0.232 121.553 121.223 0.164 0.000 2.017 214 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 214 L C 2.352 179.390 176.870 0.281 0.000 1.073 214 L CA 1.805 56.790 54.840 0.242 0.000 0.745 214 L CB -0.342 41.832 42.059 0.192 0.000 0.894 214 L HN -0.023 nan 8.230 nan 0.000 0.432 215 V N -0.312 119.703 119.914 0.169 0.000 2.548 215 V HA -0.251 3.868 4.120 -0.001 0.000 0.249 215 V C 2.202 178.349 176.094 0.088 0.000 1.055 215 V CA 1.736 64.097 62.300 0.101 0.000 1.065 215 V CB -0.688 31.163 31.823 0.045 0.000 0.681 215 V HN 0.609 nan 8.190 nan 0.000 0.462 216 D N -0.962 119.514 120.400 0.126 0.000 2.117 216 D HA -0.279 4.360 4.640 -0.001 0.000 0.197 216 D C 1.924 178.318 176.300 0.157 0.000 0.987 216 D CA 1.488 55.556 54.000 0.114 0.000 0.829 216 D CB -0.218 40.660 40.800 0.131 0.000 0.961 216 D HN 0.525 nan 8.370 nan 0.000 0.460 217 W N 0.984 122.310 121.300 0.044 0.000 2.363 217 W HA -0.075 4.584 4.660 -0.002 0.000 0.296 217 W C 1.589 178.141 176.519 0.055 0.000 1.212 217 W CA 1.119 58.494 57.345 0.050 0.000 1.260 217 W CB -0.404 29.087 29.460 0.051 0.000 1.131 217 W HN 0.036 nan 8.180 nan 0.000 0.530 218 L N 0.049 121.194 121.223 -0.130 0.000 2.191 218 L HA -0.225 4.114 4.340 -0.001 0.000 0.212 218 L C 2.196 178.938 176.870 -0.214 0.000 1.103 218 L CA 0.983 55.628 54.840 -0.324 0.000 0.769 218 L CB -0.977 41.000 42.059 -0.136 0.000 0.908 218 L HN -0.109 nan 8.230 nan 0.000 0.438 219 V N -0.355 119.499 119.914 -0.100 0.000 2.358 219 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 219 V C 2.319 178.378 176.094 -0.059 0.000 1.047 219 V CA 1.655 63.925 62.300 -0.051 0.000 1.035 219 V CB -0.371 31.454 31.823 0.004 0.000 0.658 219 V HN 0.439 nan 8.190 nan 0.000 0.452 220 E N -0.131 120.025 120.200 -0.074 0.000 2.077 220 E HA -0.181 4.169 4.350 -0.001 0.000 0.193 220 E C 2.275 178.812 176.600 -0.104 0.000 0.989 220 E CA 1.482 57.847 56.400 -0.057 0.000 0.800 220 E CB -0.176 29.526 29.700 0.003 0.000 0.746 220 E HN 0.422 nan 8.360 nan 0.000 0.452 221 V N 0.692 120.447 119.914 -0.265 0.000 2.287 221 V HA -0.251 3.868 4.120 -0.001 0.000 0.248 221 V C 2.320 178.402 176.094 -0.020 0.000 1.053 221 V CA 2.039 64.221 62.300 -0.196 0.000 1.027 221 V CB -1.044 30.473 31.823 -0.510 0.000 0.646 221 V HN 0.444 nan 8.190 nan 0.000 0.447 222 G N -0.395 108.367 108.800 -0.063 0.000 2.491 222 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.218 222 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.218 222 G C 1.476 176.396 174.900 0.032 0.000 1.180 222 G CA 0.906 46.009 45.100 0.006 0.000 0.774 222 G HN 0.489 nan 8.290 nan 0.000 0.562 223 E N 0.454 120.658 120.200 0.007 0.000 2.051 223 E HA -0.131 4.218 4.350 -0.001 0.000 0.192 223 E C 2.345 178.929 176.600 -0.026 0.000 0.991 223 E CA 1.372 57.772 56.400 0.000 0.000 0.799 223 E CB -0.415 29.283 29.700 -0.003 0.000 0.748 223 E HN 0.675 nan 8.360 nan 0.000 0.449 224 E N -0.237 119.935 120.200 -0.047 0.000 2.204 224 E HA -0.181 4.168 4.350 -0.001 0.000 0.195 224 E C 1.083 177.472 176.600 -0.352 0.000 0.990 224 E CA 1.074 57.370 56.400 -0.174 0.000 0.821 224 E CB -0.134 29.459 29.700 -0.177 0.000 0.750 224 E HN 0.296 nan 8.360 nan 0.000 0.477 225 Y N 0.134 120.397 120.300 -0.062 0.000 2.467 225 Y HA 0.333 4.882 4.550 -0.002 0.000 0.250 225 Y C -0.230 175.654 175.900 -0.027 0.000 1.155 225 Y CA -0.090 57.975 58.100 -0.057 0.000 1.249 225 Y CB 0.512 38.907 38.460 -0.107 0.000 1.146 225 Y HN -0.164 nan 8.280 nan 0.000 0.524 226 K N 0.884 121.319 120.400 0.060 0.000 3.244 226 K HA -0.194 4.126 4.320 -0.001 0.000 0.270 226 K C -0.796 175.846 176.600 0.070 0.000 1.016 226 K CA 0.207 56.520 56.287 0.043 0.000 0.754 226 K CB -2.025 30.487 32.500 0.019 0.000 1.326 226 K HN 0.329 nan 8.250 nan 0.000 0.465 227 L N 0.802 122.074 121.223 0.083 0.000 2.416 227 L HA 0.243 4.582 4.340 -0.001 0.000 0.262 227 L C 1.219 178.134 176.870 0.075 0.000 1.093 227 L CA -0.994 53.896 54.840 0.084 0.000 0.801 227 L CB 0.622 42.732 42.059 0.086 0.000 1.191 227 L HN 0.148 nan 8.230 nan 0.000 0.459 228 Q N 0.679 120.525 119.800 0.076 0.000 2.312 228 Q HA 0.112 4.452 4.340 -0.001 0.000 0.236 228 Q C 0.449 176.510 176.000 0.101 0.000 0.965 228 Q CA -0.280 55.573 55.803 0.083 0.000 0.894 228 Q CB 0.688 29.467 28.738 0.069 0.000 1.225 228 Q HN 0.441 nan 8.270 nan 0.000 0.478 229 N N 1.162 119.939 118.700 0.129 0.000 2.244 229 N HA -0.177 4.563 4.740 -0.001 0.000 0.183 229 N C 1.381 177.009 175.510 0.198 0.000 1.016 229 N CA 0.937 54.094 53.050 0.177 0.000 0.866 229 N CB 0.095 38.711 38.487 0.216 0.000 0.980 229 N HN 0.547 nan 8.380 nan 0.000 0.430 230 E N 0.399 120.665 120.200 0.111 0.000 2.110 230 E HA -0.086 4.263 4.350 -0.001 0.000 0.193 230 E C 1.507 178.157 176.600 0.083 0.000 0.988 230 E CA 1.355 57.797 56.400 0.070 0.000 0.804 230 E CB -0.404 29.316 29.700 0.033 0.000 0.745 230 E HN 0.230 nan 8.360 nan 0.000 0.458 231 T N 1.579 116.181 114.554 0.080 0.000 2.684 231 T HA -0.150 4.200 4.350 -0.001 0.000 0.267 231 T C 1.743 176.449 174.700 0.009 0.000 1.036 231 T CA 1.192 63.325 62.100 0.054 0.000 1.148 231 T CB -0.422 68.490 68.868 0.073 0.000 0.863 231 T HN 0.199 nan 8.240 nan 0.000 0.436 232 L N 0.200 121.444 121.223 0.034 0.000 2.013 232 L HA -0.261 4.078 4.340 -0.001 0.000 0.212 232 L C 2.360 179.192 176.870 -0.063 0.000 1.073 232 L CA 2.179 57.007 54.840 -0.020 0.000 0.753 232 L CB -0.483 41.573 42.059 -0.006 0.000 0.890 232 L HN 0.412 nan 8.230 nan 0.000 0.432 233 H N -0.653 118.369 119.070 -0.080 0.000 2.333 233 H HA -0.098 4.458 4.556 -0.001 0.000 0.302 233 H C 2.306 177.518 175.328 -0.194 0.000 1.075 233 H CA 1.595 57.582 56.048 -0.102 0.000 1.348 233 H CB -0.078 29.643 29.762 -0.068 0.000 1.393 233 H HN 0.238 nan 8.280 nan 0.000 0.509 234 L N -0.121 121.034 121.223 -0.113 0.000 2.013 234 L HA -0.280 4.060 4.340 -0.001 0.000 0.212 234 L C 2.710 179.078 176.870 -0.838 0.000 1.073 234 L CA 1.163 55.730 54.840 -0.454 0.000 0.753 234 L CB -0.617 41.223 42.059 -0.366 0.000 0.890 234 L HN 0.373 nan 8.230 nan 0.000 0.432 235 A N -0.487 122.042 122.820 -0.485 0.000 1.908 235 A HA -0.166 4.154 4.320 -0.001 0.000 0.218 235 A C 2.304 179.743 177.584 -0.242 0.000 1.181 235 A CA 1.969 53.790 52.037 -0.361 0.000 0.627 235 A CB -0.840 18.077 19.000 -0.138 0.000 0.818 235 A HN 0.230 nan 8.150 nan 0.000 0.445 236 V N 1.213 121.019 119.914 -0.180 0.000 2.358 236 V HA -0.274 3.845 4.120 -0.001 0.000 0.246 236 V C 2.519 178.575 176.094 -0.063 0.000 1.047 236 V CA 2.030 64.276 62.300 -0.089 0.000 1.035 236 V CB -1.041 30.727 31.823 -0.091 0.000 0.658 236 V HN 0.771 nan 8.190 nan 0.000 0.452 237 N N -0.006 118.623 118.700 -0.117 0.000 2.037 237 N HA -0.260 4.479 4.740 -0.001 0.000 0.196 237 N C 1.973 177.530 175.510 0.078 0.000 1.034 237 N CA 2.201 55.226 53.050 -0.042 0.000 0.861 237 N CB -0.247 38.193 38.487 -0.079 0.000 1.039 237 N HN 0.479 nan 8.380 nan 0.000 0.427 238 Y N 1.454 121.728 120.300 -0.043 0.000 2.128 238 Y HA -0.093 4.456 4.550 -0.001 0.000 0.284 238 Y C 2.617 178.503 175.900 -0.024 0.000 1.154 238 Y CA 0.375 58.443 58.100 -0.054 0.000 1.149 238 Y CB -0.988 37.414 38.460 -0.095 0.000 0.976 238 Y HN 0.085 nan 8.280 nan 0.000 0.505 239 I N -0.012 120.630 120.570 0.120 0.000 2.127 239 I HA -0.326 3.844 4.170 -0.001 0.000 0.241 239 I C 2.023 178.174 176.117 0.058 0.000 1.075 239 I CA 1.803 63.145 61.300 0.071 0.000 1.334 239 I CB -0.368 37.663 38.000 0.052 0.000 1.040 239 I HN 0.121 nan 8.210 nan 0.000 0.405 240 D N 0.402 120.820 120.400 0.029 0.000 2.144 240 D HA -0.117 4.523 4.640 -0.001 0.000 0.200 240 D C 2.363 178.527 176.300 -0.228 0.000 0.978 240 D CA 1.061 55.013 54.000 -0.080 0.000 0.833 240 D CB -0.127 40.722 40.800 0.081 0.000 0.961 240 D HN 0.254 nan 8.370 nan 0.000 0.470 241 R N -0.476 119.990 120.500 -0.057 0.000 2.075 241 R HA -0.048 4.291 4.340 -0.001 0.000 0.232 241 R C 2.214 178.467 176.300 -0.078 0.000 1.126 241 R CA 0.598 56.659 56.100 -0.065 0.000 0.963 241 R CB -0.443 29.865 30.300 0.013 0.000 0.858 241 R HN 0.133 nan 8.270 nan 0.000 0.435 242 F N 1.418 121.280 119.950 -0.146 0.000 2.043 242 F HA -0.210 4.316 4.527 -0.001 0.000 0.297 242 F C 1.741 177.426 175.800 -0.193 0.000 1.121 242 F CA 1.570 59.486 58.000 -0.139 0.000 1.199 242 F CB -0.159 38.784 39.000 -0.094 0.000 0.968 242 F HN -0.075 nan 8.300 nan 0.000 0.478 243 L N -0.193 120.999 121.223 -0.051 0.000 2.549 243 L HA -0.191 4.149 4.340 -0.001 0.000 0.230 243 L C 1.880 178.451 176.870 -0.498 0.000 1.162 243 L CA 0.970 55.666 54.840 -0.240 0.000 0.834 243 L CB -0.742 41.178 42.059 -0.232 0.000 0.947 243 L HN 0.188 nan 8.230 nan 0.000 0.452 244 S N -1.491 113.897 115.700 -0.520 0.000 2.503 244 S HA -0.006 4.463 4.470 -0.001 0.000 0.217 244 S C 1.770 176.258 174.600 -0.187 0.000 0.999 244 S CA 0.685 58.677 58.200 -0.346 0.000 0.914 244 S CB 0.293 63.335 63.200 -0.265 0.000 0.782 244 S HN 0.519 nan 8.310 nan 0.000 0.520 245 S N 0.336 115.888 115.700 -0.247 0.000 2.559 245 S HA 0.396 4.865 4.470 -0.001 0.000 0.226 245 S C 0.272 174.715 174.600 -0.261 0.000 1.030 245 S CA -0.353 57.716 58.200 -0.218 0.000 0.956 245 S CB 0.125 63.200 63.200 -0.207 0.000 0.900 245 S HN 0.188 nan 8.310 nan 0.000 0.510 246 M N 2.442 121.818 119.600 -0.374 0.000 2.181 246 M HA 0.482 4.961 4.480 -0.001 0.000 0.323 246 M C -0.635 175.580 176.300 -0.141 0.000 1.004 246 M CA -0.403 54.697 55.300 -0.333 0.000 0.941 246 M CB 1.124 33.314 32.600 -0.683 0.000 1.579 246 M HN -0.098 nan 8.290 nan 0.000 0.427 247 S N 2.208 117.871 115.700 -0.061 0.000 2.552 247 S HA 0.404 4.873 4.470 -0.001 0.000 0.289 247 S C 0.162 174.786 174.600 0.040 0.000 1.304 247 S CA -0.389 57.815 58.200 0.007 0.000 1.063 247 S CB 0.385 63.590 63.200 0.008 0.000 0.848 247 S HN 0.506 nan 8.310 nan 0.000 0.499 248 V N 3.878 123.838 119.914 0.076 0.000 2.962 248 V HA 0.475 4.594 4.120 -0.001 0.000 0.313 248 V C -0.622 175.520 176.094 0.079 0.000 1.099 248 V CA -0.919 61.441 62.300 0.101 0.000 0.971 248 V CB 1.999 33.913 31.823 0.152 0.000 1.028 248 V HN 0.584 nan 8.190 nan 0.000 0.430 249 L N 2.740 124.007 121.223 0.073 0.000 2.322 249 L HA 0.553 4.892 4.340 -0.001 0.000 0.279 249 L C 1.462 178.370 176.870 0.063 0.000 1.036 249 L CA 0.106 54.982 54.840 0.059 0.000 0.807 249 L CB 1.292 43.383 42.059 0.053 0.000 1.226 249 L HN 0.547 nan 8.230 nan 0.000 0.433 250 R N 2.163 122.693 120.500 0.050 0.000 2.159 250 R HA -0.225 4.114 4.340 -0.001 0.000 0.252 250 R C 1.566 177.900 176.300 0.057 0.000 1.144 250 R CA 1.803 57.931 56.100 0.046 0.000 0.961 250 R CB -0.624 29.693 30.300 0.028 0.000 0.877 250 R HN 0.942 nan 8.270 nan 0.000 0.444 251 G N 0.061 108.897 108.800 0.060 0.000 2.679 251 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.212 251 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.212 251 G C 1.164 176.163 174.900 0.165 0.000 1.137 251 G CA 0.265 45.412 45.100 0.079 0.000 0.787 251 G HN 0.087 nan 8.290 nan 0.000 0.534 252 K N -0.411 120.069 120.400 0.132 0.000 2.367 252 K HA 0.268 4.588 4.320 -0.001 0.000 0.195 252 K C 1.995 178.625 176.600 0.051 0.000 1.060 252 K CA -0.355 56.000 56.287 0.113 0.000 1.022 252 K CB -0.184 32.359 32.500 0.072 0.000 0.894 252 K HN 0.271 nan 8.250 nan 0.000 0.540 253 L N 2.137 123.405 121.223 0.075 0.000 2.043 253 L HA -0.192 4.147 4.340 -0.001 0.000 0.212 253 L C 2.286 179.185 176.870 0.049 0.000 1.075 253 L CA 1.912 56.789 54.840 0.063 0.000 0.752 253 L CB -0.289 41.816 42.059 0.078 0.000 0.891 253 L HN 0.253 nan 8.230 nan 0.000 0.432 254 Q N -1.411 118.436 119.800 0.079 0.000 2.364 254 Q HA -0.185 4.154 4.340 -0.001 0.000 0.207 254 Q C 1.987 178.005 176.000 0.031 0.000 0.970 254 Q CA 1.168 57.023 55.803 0.087 0.000 0.888 254 Q CB -0.002 28.764 28.738 0.046 0.000 0.951 254 Q HN 0.530 nan 8.270 nan 0.000 0.469 255 L N -0.979 120.107 121.223 -0.228 0.000 2.249 255 L HA -0.020 4.319 4.340 -0.001 0.000 0.207 255 L C 1.872 178.552 176.870 -0.316 0.000 1.090 255 L CA 0.933 55.425 54.840 -0.581 0.000 0.802 255 L CB -0.218 41.209 42.059 -1.052 0.000 0.947 255 L HN -0.035 nan 8.230 nan 0.000 0.453 256 V N 0.472 120.239 119.914 -0.245 0.000 2.287 256 V HA -0.231 3.888 4.120 -0.001 0.000 0.248 256 V C 2.624 178.617 176.094 -0.168 0.000 1.053 256 V CA 1.952 64.076 62.300 -0.294 0.000 1.027 256 V CB -1.786 29.875 31.823 -0.269 0.000 0.646 256 V HN 0.598 nan 8.190 nan 0.000 0.447 257 G N -0.611 108.180 108.800 -0.015 0.000 2.421 257 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.216 257 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.216 257 G C 1.699 176.662 174.900 0.104 0.000 1.171 257 G CA 1.523 46.681 45.100 0.097 0.000 0.775 257 G HN 0.466 nan 8.290 nan 0.000 0.543 258 T N 1.559 116.204 114.554 0.153 0.000 2.746 258 T HA 0.006 4.356 4.350 -0.001 0.000 0.267 258 T C 2.782 177.451 174.700 -0.051 0.000 1.039 258 T CA 1.584 63.789 62.100 0.175 0.000 1.142 258 T CB -0.317 68.684 68.868 0.222 0.000 0.866 258 T HN 0.370 nan 8.240 nan 0.000 0.444 259 A N 1.208 123.942 122.820 -0.143 0.000 1.929 259 A HA 0.311 4.630 4.320 -0.001 0.000 0.216 259 A C 2.635 180.096 177.584 -0.206 0.000 1.176 259 A CA 1.550 53.449 52.037 -0.229 0.000 0.628 259 A CB -1.004 17.849 19.000 -0.245 0.000 0.816 259 A HN 0.482 nan 8.150 nan 0.000 0.444 260 A N -0.712 122.027 122.820 -0.136 0.000 1.883 260 A HA -0.193 4.126 4.320 -0.001 0.000 0.217 260 A C 2.178 179.758 177.584 -0.006 0.000 1.186 260 A CA 2.340 54.372 52.037 -0.008 0.000 0.624 260 A CB -0.495 18.520 19.000 0.024 0.000 0.822 260 A HN 0.527 nan 8.150 nan 0.000 0.444 261 M N -0.985 118.587 119.600 -0.047 0.000 2.175 261 M HA -0.022 4.457 4.480 -0.001 0.000 0.264 261 M C 1.823 178.042 176.300 -0.135 0.000 1.063 261 M CA 1.360 56.658 55.300 -0.003 0.000 1.119 261 M CB -0.528 32.151 32.600 0.132 0.000 1.377 261 M HN 0.377 nan 8.290 nan 0.000 0.415 262 L N -0.198 120.682 121.223 -0.573 0.000 1.994 262 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 262 L C 2.078 178.766 176.870 -0.302 0.000 1.071 262 L CA 1.930 56.240 54.840 -0.884 0.000 0.745 262 L CB -0.961 40.481 42.059 -1.029 0.000 0.892 262 L HN 0.399 nan 8.230 nan 0.000 0.431 263 L N -0.581 120.533 121.223 -0.183 0.000 1.989 263 L HA -0.249 4.090 4.340 -0.001 0.000 0.211 263 L C 2.669 179.610 176.870 0.119 0.000 1.071 263 L CA 1.486 56.294 54.840 -0.054 0.000 0.749 263 L CB -0.883 41.121 42.059 -0.091 0.000 0.890 263 L HN 0.440 nan 8.230 nan 0.000 0.431 264 A N -0.975 121.965 122.820 0.199 0.000 1.940 264 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 264 A C 2.451 180.141 177.584 0.176 0.000 1.176 264 A CA 2.193 54.358 52.037 0.214 0.000 0.631 264 A CB -0.572 18.445 19.000 0.028 0.000 0.814 264 A HN 0.428 nan 8.150 nan 0.000 0.446 265 S N -0.660 115.109 115.700 0.114 0.000 2.383 265 S HA -0.102 4.368 4.470 -0.001 0.000 0.227 265 S C 1.925 176.597 174.600 0.120 0.000 1.026 265 S CA 1.484 59.763 58.200 0.132 0.000 0.981 265 S CB -0.160 63.149 63.200 0.183 0.000 0.818 265 S HN 0.632 nan 8.310 nan 0.000 0.472 266 K N 0.024 120.485 120.400 0.101 0.000 2.097 266 K HA 0.004 4.323 4.320 -0.001 0.000 0.205 266 K C 1.752 178.423 176.600 0.118 0.000 1.050 266 K CA 1.010 57.350 56.287 0.089 0.000 0.938 266 K CB -0.182 32.350 32.500 0.053 0.000 0.718 266 K HN 0.325 nan 8.250 nan 0.000 0.442 267 F N 1.299 121.273 119.950 0.039 0.000 2.163 267 F HA -0.131 4.396 4.527 -0.001 0.000 0.297 267 F C 2.113 177.932 175.800 0.032 0.000 1.094 267 F CA 1.480 59.507 58.000 0.046 0.000 1.290 267 F CB 0.294 39.348 39.000 0.091 0.000 1.017 267 F HN -0.056 nan 8.300 nan 0.000 0.483 268 E N -0.407 119.868 120.200 0.124 0.000 2.399 268 E HA 0.074 4.423 4.350 -0.001 0.000 0.205 268 E C 0.263 176.865 176.600 0.003 0.000 0.906 268 E CA 0.040 56.477 56.400 0.061 0.000 0.998 268 E CB 0.053 29.863 29.700 0.184 0.000 1.002 268 E HN 0.159 nan 8.360 nan 0.000 0.501 269 E N 0.343 120.558 120.200 0.025 0.000 2.319 269 E HA 0.135 4.484 4.350 -0.001 0.000 0.268 269 E C 1.048 177.613 176.600 -0.058 0.000 1.050 269 E CA -0.173 56.233 56.400 0.008 0.000 0.878 269 E CB 1.335 31.073 29.700 0.063 0.000 1.066 269 E HN 0.165 nan 8.360 nan 0.000 0.406 270 I N 0.777 121.276 120.570 -0.118 0.000 2.162 270 I HA -0.225 3.944 4.170 -0.001 0.000 0.238 270 I C 0.239 176.122 176.117 -0.389 0.000 1.076 270 I CA 1.264 62.388 61.300 -0.293 0.000 1.353 270 I CB 0.067 37.840 38.000 -0.378 0.000 1.063 270 I HN 0.356 nan 8.210 nan 0.000 0.408 271 Y N 1.837 122.153 120.300 0.026 0.000 2.345 271 Y HA 0.382 4.932 4.550 0.000 0.000 0.331 271 Y C -2.076 173.859 175.900 0.059 0.000 0.959 271 Y CA -3.905 54.218 58.100 0.037 0.000 1.204 271 Y CB -0.252 38.229 38.460 0.035 0.000 1.135 271 Y HN 0.008 nan 8.280 nan 0.000 0.477 272 P HA 0.152 nan 4.420 nan 0.000 0.269 272 P C -2.546 174.875 177.300 0.201 0.000 1.215 272 P CA -1.175 62.043 63.100 0.196 0.000 0.780 272 P CB 0.427 32.230 31.700 0.172 0.000 0.898 273 P HA 0.062 nan 4.420 nan 0.000 0.266 273 P C -0.017 177.392 177.300 0.182 0.000 1.193 273 P CA 0.386 63.546 63.100 0.101 0.000 0.770 273 P CB 0.254 31.806 31.700 -0.246 0.000 0.836 274 E N 0.382 120.656 120.200 0.122 0.000 2.415 274 E HA -0.029 4.321 4.350 -0.001 0.000 0.262 274 E C 1.188 177.914 176.600 0.210 0.000 1.038 274 E CA -0.288 56.192 56.400 0.133 0.000 0.921 274 E CB 0.397 30.146 29.700 0.081 0.000 0.950 274 E HN 0.123 nan 8.360 nan 0.000 0.438 275 V N 3.237 123.268 119.914 0.195 0.000 2.380 275 V HA -0.344 3.775 4.120 -0.001 0.000 0.251 275 V C 2.012 178.249 176.094 0.239 0.000 1.063 275 V CA 2.302 64.739 62.300 0.228 0.000 1.055 275 V CB -0.761 31.126 31.823 0.107 0.000 0.657 275 V HN 0.865 nan 8.190 nan 0.000 0.455 276 A N -0.335 122.581 122.820 0.161 0.000 1.917 276 A HA -0.259 4.060 4.320 -0.001 0.000 0.219 276 A C 2.180 179.867 177.584 0.172 0.000 1.182 276 A CA 1.895 54.020 52.037 0.148 0.000 0.633 276 A CB -0.501 18.559 19.000 0.099 0.000 0.819 276 A HN 0.509 nan 8.150 nan 0.000 0.448 277 E N -0.730 119.538 120.200 0.113 0.000 2.130 277 E HA -0.188 4.161 4.350 -0.001 0.000 0.196 277 E C 1.631 178.211 176.600 -0.033 0.000 0.998 277 E CA 1.072 57.496 56.400 0.040 0.000 0.806 277 E CB -0.479 29.110 29.700 -0.184 0.000 0.738 277 E HN 0.725 nan 8.360 nan 0.000 0.459 278 F N -0.036 119.926 119.950 0.020 0.000 2.259 278 F HA -0.118 4.409 4.527 -0.001 0.000 0.298 278 F C 2.385 178.264 175.800 0.131 0.000 1.088 278 F CA 0.489 58.504 58.000 0.024 0.000 1.358 278 F CB -0.305 38.687 39.000 -0.013 0.000 1.040 278 F HN -0.143 nan 8.300 nan 0.000 0.505 279 V N -0.935 119.158 119.914 0.298 0.000 2.358 279 V HA -0.324 3.795 4.120 -0.001 0.000 0.246 279 V C 2.040 178.282 176.094 0.245 0.000 1.047 279 V CA 1.858 64.312 62.300 0.256 0.000 1.035 279 V CB -0.940 31.008 31.823 0.209 0.000 0.658 279 V HN 0.372 nan 8.190 nan 0.000 0.452 280 Y N 2.002 122.382 120.300 0.134 0.000 2.145 280 Y HA -0.232 4.318 4.550 0.000 0.000 0.286 280 Y C 2.228 178.225 175.900 0.161 0.000 1.145 280 Y CA 2.020 60.195 58.100 0.124 0.000 1.148 280 Y CB -0.437 38.092 38.460 0.114 0.000 0.981 280 Y HN 0.400 nan 8.280 nan 0.000 0.507 281 I N -0.997 119.657 120.570 0.139 0.000 3.010 281 I HA -0.112 4.058 4.170 -0.001 0.000 0.271 281 I C 1.761 178.035 176.117 0.261 0.000 1.293 281 I CA 1.796 63.201 61.300 0.176 0.000 1.452 281 I CB -1.175 36.988 38.000 0.270 0.000 1.082 281 I HN 0.305 nan 8.210 nan 0.000 0.484 282 T N -3.703 110.949 114.554 0.163 0.000 3.086 282 T HA 0.195 4.545 4.350 -0.001 0.000 0.250 282 T C 0.384 175.030 174.700 -0.090 0.000 1.074 282 T CA 0.163 62.293 62.100 0.050 0.000 0.988 282 T CB -0.693 68.260 68.868 0.141 0.000 0.988 282 T HN 0.408 nan 8.240 nan 0.000 0.530 283 D N 2.285 122.595 120.400 -0.149 0.000 2.848 283 D HA -0.105 4.534 4.640 -0.001 0.000 0.245 283 D C -0.773 175.477 176.300 -0.084 0.000 1.122 283 D CA 0.665 54.570 54.000 -0.158 0.000 0.769 283 D CB -1.445 39.267 40.800 -0.146 0.000 1.025 283 D HN 0.394 nan 8.370 nan 0.000 0.423 284 D N -0.563 119.827 120.400 -0.017 0.000 2.733 284 D HA -0.257 4.382 4.640 -0.001 0.000 0.228 284 D C 1.201 177.467 176.300 -0.056 0.000 1.182 284 D CA 1.505 55.515 54.000 0.017 0.000 0.620 284 D CB -1.116 39.709 40.800 0.042 0.000 1.027 284 D HN 0.573 nan 8.370 nan 0.000 0.415 285 T N -2.627 111.842 114.554 -0.143 0.000 3.107 285 T HA 0.087 4.437 4.350 -0.001 0.000 0.249 285 T C 0.105 174.465 174.700 -0.567 0.000 1.096 285 T CA 0.277 62.165 62.100 -0.353 0.000 1.012 285 T CB 0.179 68.763 68.868 -0.473 0.000 0.977 285 T HN 0.185 nan 8.240 nan 0.000 0.527 286 Y N 0.949 121.258 120.300 0.015 0.000 2.588 286 Y HA 0.509 5.058 4.550 -0.002 0.000 0.343 286 Y C 0.451 176.374 175.900 0.038 0.000 1.065 286 Y CA -1.440 56.674 58.100 0.023 0.000 1.038 286 Y CB 1.545 40.021 38.460 0.028 0.000 1.297 286 Y HN 0.047 nan 8.280 nan 0.000 0.467 287 T N -2.244 112.432 114.554 0.203 0.000 2.902 287 T HA 0.230 4.579 4.350 -0.001 0.000 0.280 287 T C 1.106 175.882 174.700 0.127 0.000 0.992 287 T CA -0.808 61.370 62.100 0.130 0.000 1.015 287 T CB 1.500 70.423 68.868 0.091 0.000 1.044 287 T HN 0.821 nan 8.240 nan 0.000 0.520 288 K N 0.733 121.196 120.400 0.104 0.000 2.113 288 K HA -0.178 4.141 4.320 -0.001 0.000 0.208 288 K C 2.049 178.686 176.600 0.062 0.000 1.047 288 K CA 1.337 57.678 56.287 0.089 0.000 0.928 288 K CB -0.136 32.413 32.500 0.082 0.000 0.716 288 K HN 0.564 nan 8.250 nan 0.000 0.446 289 K N 0.447 120.880 120.400 0.055 0.000 2.097 289 K HA -0.140 4.179 4.320 -0.001 0.000 0.205 289 K C 2.275 178.892 176.600 0.027 0.000 1.050 289 K CA 1.507 57.816 56.287 0.037 0.000 0.938 289 K CB 0.043 32.562 32.500 0.033 0.000 0.718 289 K HN 0.351 nan 8.250 nan 0.000 0.442 290 Q N -0.028 119.798 119.800 0.042 0.000 2.119 290 Q HA -0.114 4.225 4.340 -0.001 0.000 0.201 290 Q C 2.039 178.020 176.000 -0.031 0.000 0.972 290 Q CA 1.093 56.908 55.803 0.020 0.000 0.847 290 Q CB 0.145 28.927 28.738 0.073 0.000 0.903 290 Q HN 0.079 nan 8.270 nan 0.000 0.433 291 V N 0.511 120.416 119.914 -0.014 0.000 2.358 291 V HA -0.218 3.902 4.120 -0.001 0.000 0.246 291 V C 1.955 178.012 176.094 -0.061 0.000 1.047 291 V CA 1.137 63.404 62.300 -0.056 0.000 1.035 291 V CB -0.287 31.538 31.823 0.004 0.000 0.658 291 V HN 0.302 nan 8.190 nan 0.000 0.452 292 L N 0.166 121.376 121.223 -0.022 0.000 2.201 292 L HA -0.064 4.275 4.340 -0.001 0.000 0.212 292 L C 2.486 179.358 176.870 0.003 0.000 1.105 292 L CA 1.726 56.559 54.840 -0.012 0.000 0.775 292 L CB -0.946 41.121 42.059 0.012 0.000 0.913 292 L HN 0.361 nan 8.230 nan 0.000 0.440 293 R N -1.841 118.654 120.500 -0.008 0.000 2.210 293 R HA -0.011 4.328 4.340 -0.001 0.000 0.203 293 R C 1.902 178.199 176.300 -0.006 0.000 1.010 293 R CA 0.614 56.711 56.100 -0.005 0.000 1.008 293 R CB -0.391 29.891 30.300 -0.030 0.000 0.923 293 R HN 0.207 nan 8.270 nan 0.000 0.469 294 M N 1.806 121.373 119.600 -0.055 0.000 2.349 294 M HA -0.042 4.438 4.480 -0.001 0.000 0.266 294 M C 2.022 178.246 176.300 -0.128 0.000 1.076 294 M CA 1.503 56.742 55.300 -0.103 0.000 1.126 294 M CB -0.031 32.460 32.600 -0.182 0.000 1.392 294 M HN 0.086 nan 8.290 nan 0.000 0.440 295 E N -1.219 118.914 120.200 -0.112 0.000 2.085 295 E HA -0.305 4.044 4.350 -0.001 0.000 0.194 295 E C 1.924 178.454 176.600 -0.116 0.000 0.994 295 E CA 1.788 58.103 56.400 -0.142 0.000 0.801 295 E CB -0.286 29.337 29.700 -0.128 0.000 0.743 295 E HN 0.787 nan 8.360 nan 0.000 0.453 296 H N -0.536 118.460 119.070 -0.124 0.000 2.299 296 H HA -0.120 4.435 4.556 -0.001 0.000 0.302 296 H C 2.155 177.430 175.328 -0.088 0.000 1.078 296 H CA 1.518 57.506 56.048 -0.099 0.000 1.323 296 H CB -0.042 29.696 29.762 -0.040 0.000 1.381 296 H HN 0.180 nan 8.280 nan 0.000 0.498 297 L N 0.201 121.523 121.223 0.165 0.000 2.043 297 L HA -0.175 4.164 4.340 -0.001 0.000 0.212 297 L C 2.268 179.226 176.870 0.147 0.000 1.075 297 L CA 1.280 56.210 54.840 0.150 0.000 0.752 297 L CB -0.683 41.463 42.059 0.145 0.000 0.891 297 L HN 0.245 nan 8.230 nan 0.000 0.432 298 V N -0.652 119.260 119.914 -0.004 0.000 2.261 298 V HA -0.314 3.805 4.120 -0.001 0.000 0.246 298 V C 2.558 178.565 176.094 -0.144 0.000 1.047 298 V CA 1.961 64.230 62.300 -0.052 0.000 1.015 298 V CB -0.523 31.123 31.823 -0.295 0.000 0.642 298 V HN 0.418 nan 8.190 nan 0.000 0.446 299 L N 0.164 121.187 121.223 -0.333 0.000 2.043 299 L HA -0.283 4.056 4.340 -0.001 0.000 0.212 299 L C 2.611 179.212 176.870 -0.448 0.000 1.075 299 L CA 2.377 56.837 54.840 -0.633 0.000 0.752 299 L CB -0.634 40.775 42.059 -1.082 0.000 0.891 299 L HN 0.396 nan 8.230 nan 0.000 0.432 300 K N -0.057 120.231 120.400 -0.188 0.000 2.103 300 K HA -0.114 4.205 4.320 -0.001 0.000 0.204 300 K C 1.926 178.529 176.600 0.006 0.000 1.052 300 K CA 1.218 57.502 56.287 -0.005 0.000 0.945 300 K CB 0.057 32.617 32.500 0.101 0.000 0.722 300 K HN 0.106 nan 8.250 nan 0.000 0.443 301 V N 1.799 121.716 119.914 0.005 0.000 2.515 301 V HA -0.167 3.952 4.120 -0.001 0.000 0.250 301 V C 2.094 178.166 176.094 -0.037 0.000 1.058 301 V CA 1.276 63.561 62.300 -0.025 0.000 1.064 301 V CB -0.238 31.548 31.823 -0.061 0.000 0.675 301 V HN 0.344 nan 8.190 nan 0.000 0.461 302 L N 0.505 121.694 121.223 -0.057 0.000 2.558 302 L HA 0.070 4.410 4.340 -0.001 0.000 0.225 302 L C 1.336 178.167 176.870 -0.064 0.000 1.128 302 L CA 0.894 55.679 54.840 -0.092 0.000 0.868 302 L CB -0.754 41.181 42.059 -0.208 0.000 1.006 302 L HN 0.689 nan 8.230 nan 0.000 0.454 303 T N -3.792 110.756 114.554 -0.010 0.000 4.039 303 T HA -0.314 4.035 4.350 -0.001 0.000 0.352 303 T C 0.404 175.248 174.700 0.240 0.000 0.756 303 T CA 0.605 62.778 62.100 0.121 0.000 1.923 303 T CB -2.912 65.997 68.868 0.068 0.000 1.848 303 T HN 0.342 nan 8.240 nan 0.000 0.835 304 F N -1.012 118.873 119.950 -0.108 0.000 3.069 304 F HA -0.172 4.354 4.527 -0.001 0.000 0.285 304 F C 0.588 176.319 175.800 -0.115 0.000 0.827 304 F CA 1.143 59.073 58.000 -0.116 0.000 1.108 304 F CB -1.371 37.583 39.000 -0.078 0.000 1.252 304 F HN 0.497 nan 8.300 nan 0.000 0.483 305 D N 1.840 122.229 120.400 -0.019 0.000 2.494 305 D HA 0.310 4.949 4.640 -0.001 0.000 0.217 305 D C 1.119 177.325 176.300 -0.157 0.000 1.153 305 D CA -0.044 53.928 54.000 -0.047 0.000 0.954 305 D CB 0.513 41.299 40.800 -0.023 0.000 1.034 305 D HN 0.346 nan 8.370 nan 0.000 0.518 306 L N 0.401 121.493 121.223 -0.219 0.000 2.638 306 L HA 0.191 4.531 4.340 -0.001 0.000 0.232 306 L C 1.429 177.989 176.870 -0.518 0.000 1.099 306 L CA 0.104 54.691 54.840 -0.421 0.000 0.883 306 L CB 0.408 42.140 42.059 -0.544 0.000 1.136 306 L HN 0.163 nan 8.230 nan 0.000 0.492 307 A N 1.189 123.804 122.820 -0.341 0.000 3.197 307 A HA 0.557 4.876 4.320 -0.001 0.000 0.263 307 A C 0.844 178.379 177.584 -0.082 0.000 1.524 307 A CA -0.228 51.668 52.037 -0.236 0.000 1.176 307 A CB -0.651 18.413 19.000 0.107 0.000 1.096 307 A HN 0.197 nan 8.150 nan 0.000 0.655 308 A N 1.398 124.169 122.820 -0.083 0.000 2.477 308 A HA 0.546 4.866 4.320 -0.001 0.000 0.246 308 A C -2.429 175.134 177.584 -0.034 0.000 1.078 308 A CA -1.028 50.994 52.037 -0.025 0.000 0.770 308 A CB -0.213 18.802 19.000 0.024 0.000 1.011 308 A HN 0.399 nan 8.150 nan 0.000 0.494 309 P HA 0.301 nan 4.420 nan 0.000 0.271 309 P C -0.054 177.259 177.300 0.022 0.000 1.216 309 P CA 0.187 63.267 63.100 -0.034 0.000 0.776 309 P CB 0.985 32.696 31.700 0.018 0.000 0.881 310 T N -2.095 112.453 114.554 -0.010 0.000 2.916 310 T HA 0.277 4.626 4.350 -0.001 0.000 0.292 310 T C 1.064 175.793 174.700 0.049 0.000 1.055 310 T CA -0.786 61.323 62.100 0.014 0.000 1.009 310 T CB 0.616 69.430 68.868 -0.091 0.000 1.118 310 T HN -0.035 nan 8.240 nan 0.000 0.497 311 V N 1.647 121.586 119.914 0.042 0.000 2.277 311 V HA -0.285 3.835 4.120 -0.001 0.000 0.255 311 V C 2.786 178.757 176.094 -0.205 0.000 1.074 311 V CA 2.765 65.048 62.300 -0.027 0.000 1.058 311 V CB -1.274 30.564 31.823 0.026 0.000 0.656 311 V HN 1.034 nan 8.190 nan 0.000 0.449 312 N N -0.591 117.814 118.700 -0.492 0.000 2.149 312 N HA -0.214 4.525 4.740 -0.001 0.000 0.188 312 N C 1.889 177.205 175.510 -0.323 0.000 1.019 312 N CA 1.727 54.498 53.050 -0.465 0.000 0.857 312 N CB -0.127 37.986 38.487 -0.623 0.000 0.997 312 N HN 0.608 nan 8.380 nan 0.000 0.426 313 Q N -1.505 118.124 119.800 -0.286 0.000 2.096 313 Q HA 0.018 4.357 4.340 -0.001 0.000 0.197 313 Q C 1.445 177.198 176.000 -0.410 0.000 0.964 313 Q CA 1.148 56.760 55.803 -0.319 0.000 0.838 313 Q CB -0.058 28.469 28.738 -0.353 0.000 0.906 313 Q HN 0.384 nan 8.270 nan 0.000 0.444 314 F N 0.300 120.021 119.950 -0.380 0.000 2.234 314 F HA -0.131 4.396 4.527 -0.001 0.000 0.299 314 F C 1.859 177.076 175.800 -0.973 0.000 1.087 314 F CA 0.835 58.462 58.000 -0.622 0.000 1.340 314 F CB -0.160 38.512 39.000 -0.547 0.000 1.031 314 F HN 0.041 nan 8.300 nan 0.000 0.500 315 L N -0.722 120.180 121.223 -0.536 0.000 2.012 315 L HA -0.280 4.060 4.340 -0.001 0.000 0.210 315 L C 2.370 178.619 176.870 -1.035 0.000 1.073 315 L CA 1.860 56.239 54.840 -0.769 0.000 0.748 315 L CB -1.174 40.493 42.059 -0.652 0.000 0.891 315 L HN 0.117 nan 8.230 nan 0.000 0.431 316 T N -1.290 112.857 114.554 -0.678 0.000 2.788 316 T HA -0.170 4.180 4.350 -0.001 0.000 0.268 316 T C 1.919 176.495 174.700 -0.208 0.000 1.044 316 T CA 0.944 62.783 62.100 -0.433 0.000 1.139 316 T CB -0.068 68.682 68.868 -0.196 0.000 0.867 316 T HN 0.300 nan 8.240 nan 0.000 0.454 317 Q N 0.319 120.000 119.800 -0.199 0.000 2.016 317 Q HA -0.064 4.275 4.340 -0.001 0.000 0.200 317 Q C 2.193 178.284 176.000 0.152 0.000 0.978 317 Q CA 1.403 57.231 55.803 0.041 0.000 0.833 317 Q CB -0.766 27.986 28.738 0.023 0.000 0.895 317 Q HN 0.563 nan 8.270 nan 0.000 0.427 318 Y N -0.040 120.164 120.300 -0.161 0.000 2.241 318 Y HA -0.194 4.356 4.550 -0.001 0.000 0.286 318 Y C 2.181 177.949 175.900 -0.221 0.000 1.166 318 Y CA 0.161 58.072 58.100 -0.315 0.000 1.203 318 Y CB -0.872 37.307 38.460 -0.469 0.000 0.977 318 Y HN 0.053 nan 8.280 nan 0.000 0.529 319 F N -0.526 119.358 119.950 -0.110 0.000 2.293 319 F HA -0.128 4.398 4.527 -0.001 0.000 0.300 319 F C 2.115 177.977 175.800 0.104 0.000 1.086 319 F CA 0.305 58.274 58.000 -0.053 0.000 1.375 319 F CB -1.338 37.672 39.000 0.015 0.000 1.045 319 F HN 0.048 nan 8.300 nan 0.000 0.516 320 L N -0.934 120.492 121.223 0.338 0.000 2.450 320 L HA -0.240 4.099 4.340 -0.001 0.000 0.225 320 L C 1.622 178.615 176.870 0.205 0.000 1.145 320 L CA 1.253 56.239 54.840 0.244 0.000 0.801 320 L CB -0.683 41.489 42.059 0.188 0.000 0.924 320 L HN 0.306 nan 8.230 nan 0.000 0.447 321 H N -1.687 117.445 119.070 0.104 0.000 2.594 321 H HA 0.207 4.762 4.556 -0.001 0.000 0.279 321 H C 0.467 175.881 175.328 0.143 0.000 1.042 321 H CA -0.340 55.754 56.048 0.078 0.000 1.177 321 H CB 0.691 30.480 29.762 0.044 0.000 1.524 321 H HN 0.396 nan 8.280 nan 0.000 0.537 322 Q N 1.600 121.588 119.800 0.313 0.000 2.352 322 Q HA 0.082 4.422 4.340 -0.001 0.000 0.260 322 Q C -0.530 175.537 176.000 0.112 0.000 0.976 322 Q CA 0.222 56.175 55.803 0.250 0.000 0.881 322 Q CB 0.937 29.825 28.738 0.249 0.000 1.235 322 Q HN 0.401 nan 8.270 nan 0.000 0.419 323 Q N 2.500 122.342 119.800 0.070 0.000 2.695 323 Q HA 0.362 4.701 4.340 -0.001 0.000 0.246 323 Q C -2.309 173.697 176.000 0.009 0.000 0.961 323 Q CA -1.177 54.642 55.803 0.027 0.000 0.708 323 Q CB 1.037 29.783 28.738 0.014 0.000 1.282 323 Q HN 0.410 nan 8.270 nan 0.000 0.482 324 P HA 0.591 nan 4.420 nan 0.000 0.289 324 P C -0.788 176.520 177.300 0.013 0.000 1.300 324 P CA -0.907 62.198 63.100 0.007 0.000 0.828 324 P CB 0.736 32.433 31.700 -0.005 0.000 1.235 325 A N 1.316 124.143 122.820 0.012 0.000 2.567 325 A HA 0.119 4.438 4.320 -0.001 0.000 0.240 325 A C 0.409 177.974 177.584 -0.032 0.000 1.053 325 A CA 0.188 52.226 52.037 0.001 0.000 0.755 325 A CB -0.944 18.057 19.000 0.001 0.000 0.978 325 A HN 0.575 nan 8.150 nan 0.000 0.507 326 N N 2.076 120.741 118.700 -0.057 0.000 2.491 326 N HA 0.179 4.918 4.740 -0.001 0.000 0.274 326 N C 0.699 176.133 175.510 -0.126 0.000 1.023 326 N CA -0.522 52.479 53.050 -0.082 0.000 0.902 326 N CB 1.238 39.688 38.487 -0.062 0.000 1.267 326 N HN 0.538 nan 8.380 nan 0.000 0.503 327 C N 2.800 122.004 119.300 -0.161 0.000 2.393 327 C HA -0.100 4.359 4.460 -0.001 0.000 0.276 327 C C 2.409 177.296 174.990 -0.171 0.000 1.215 327 C CA 0.647 59.542 59.018 -0.204 0.000 1.743 327 C CB -0.317 27.148 27.740 -0.459 0.000 2.044 327 C HN 0.704 nan 8.230 nan 0.000 0.464 328 K N 0.507 120.778 120.400 -0.214 0.000 2.097 328 K HA -0.107 4.212 4.320 -0.001 0.000 0.206 328 K C 1.919 178.533 176.600 0.024 0.000 1.049 328 K CA 1.157 57.407 56.287 -0.061 0.000 0.933 328 K CB -0.420 32.044 32.500 -0.059 0.000 0.717 328 K HN 0.427 nan 8.250 nan 0.000 0.442 329 V N 1.791 121.693 119.914 -0.019 0.000 2.358 329 V HA -0.227 3.893 4.120 -0.001 0.000 0.246 329 V C 2.077 178.199 176.094 0.047 0.000 1.047 329 V CA 1.707 64.021 62.300 0.022 0.000 1.035 329 V CB -0.447 31.376 31.823 0.001 0.000 0.658 329 V HN 0.340 nan 8.190 nan 0.000 0.452 330 E N 0.280 120.393 120.200 -0.145 0.000 2.038 330 E HA -0.200 4.150 4.350 -0.001 0.000 0.195 330 E C 2.446 179.173 176.600 0.212 0.000 1.000 330 E CA 1.735 57.936 56.400 -0.333 0.000 0.803 330 E CB -0.290 29.067 29.700 -0.572 0.000 0.750 330 E HN 0.498 nan 8.360 nan 0.000 0.448 331 S N 0.971 116.828 115.700 0.262 0.000 2.365 331 S HA -0.185 4.285 4.470 -0.001 0.000 0.225 331 S C 1.937 176.703 174.600 0.276 0.000 1.039 331 S CA 1.125 59.571 58.200 0.411 0.000 1.033 331 S CB -0.243 63.276 63.200 0.532 0.000 0.887 331 S HN 0.170 nan 8.310 nan 0.000 0.447 332 L N 1.375 122.716 121.223 0.197 0.000 2.179 332 L HA 0.213 4.552 4.340 -0.001 0.000 0.208 332 L C 2.176 179.119 176.870 0.122 0.000 1.096 332 L CA 1.485 56.396 54.840 0.118 0.000 0.779 332 L CB -0.869 41.249 42.059 0.099 0.000 0.922 332 L HN 0.205 nan 8.230 nan 0.000 0.443 333 A N -0.509 122.446 122.820 0.224 0.000 1.898 333 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 333 A C 2.176 179.867 177.584 0.178 0.000 1.181 333 A CA 1.789 53.988 52.037 0.270 0.000 0.620 333 A CB -0.472 18.869 19.000 0.567 0.000 0.819 333 A HN 0.433 nan 8.150 nan 0.000 0.442 334 M N -1.362 118.382 119.600 0.241 0.000 2.110 334 M HA -0.187 4.292 4.480 -0.001 0.000 0.257 334 M C 2.154 178.378 176.300 -0.127 0.000 1.071 334 M CA 1.742 57.128 55.300 0.143 0.000 1.096 334 M CB -1.583 31.202 32.600 0.308 0.000 1.300 334 M HN 0.538 nan 8.290 nan 0.000 0.411 335 F N 1.210 120.757 119.950 -0.673 0.000 2.087 335 F HA -0.252 4.274 4.527 -0.001 0.000 0.299 335 F C 2.122 177.604 175.800 -0.531 0.000 1.100 335 F CA 1.720 59.068 58.000 -1.087 0.000 1.226 335 F CB -0.539 37.871 39.000 -0.984 0.000 0.983 335 F HN 0.048 nan 8.300 nan 0.000 0.479 336 L N -0.575 120.404 121.223 -0.407 0.000 2.109 336 L HA -0.038 4.301 4.340 -0.001 0.000 0.207 336 L C 2.840 179.483 176.870 -0.379 0.000 1.086 336 L CA 1.071 55.622 54.840 -0.481 0.000 0.760 336 L CB -1.527 40.360 42.059 -0.286 0.000 0.910 336 L HN 0.308 nan 8.230 nan 0.000 0.437 337 G N -0.056 108.618 108.800 -0.210 0.000 2.459 337 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.217 337 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.217 337 G C 1.392 176.205 174.900 -0.144 0.000 1.183 337 G CA 0.736 45.768 45.100 -0.113 0.000 0.776 337 G HN 0.405 nan 8.290 nan 0.000 0.552 338 E N 0.210 120.311 120.200 -0.166 0.000 2.085 338 E HA -0.090 4.260 4.350 -0.001 0.000 0.194 338 E C 2.594 178.992 176.600 -0.335 0.000 0.994 338 E CA 0.659 56.920 56.400 -0.233 0.000 0.801 338 E CB -0.285 29.344 29.700 -0.118 0.000 0.743 338 E HN 0.384 nan 8.360 nan 0.000 0.453 339 L N 1.253 122.189 121.223 -0.477 0.000 2.129 339 L HA -0.237 4.103 4.340 -0.001 0.000 0.212 339 L C 2.737 179.365 176.870 -0.405 0.000 1.087 339 L CA 1.475 56.030 54.840 -0.475 0.000 0.757 339 L CB -0.700 41.006 42.059 -0.588 0.000 0.896 339 L HN 0.237 nan 8.230 nan 0.000 0.434 340 S N -0.269 115.121 115.700 -0.517 0.000 2.453 340 S HA -0.094 4.375 4.470 -0.001 0.000 0.231 340 S C 1.881 176.306 174.600 -0.291 0.000 1.005 340 S CA 0.549 58.310 58.200 -0.731 0.000 0.949 340 S CB -0.491 62.144 63.200 -0.941 0.000 0.774 340 S HN 0.409 nan 8.310 nan 0.000 0.510 341 L N 0.738 121.820 121.223 -0.235 0.000 2.191 341 L HA -0.022 4.317 4.340 -0.001 0.000 0.212 341 L C 2.322 179.156 176.870 -0.060 0.000 1.103 341 L CA 0.753 55.505 54.840 -0.148 0.000 0.769 341 L CB -0.590 41.322 42.059 -0.245 0.000 0.908 341 L HN 0.328 nan 8.230 nan 0.000 0.438 342 I N -0.651 119.873 120.570 -0.078 0.000 2.546 342 I HA -0.113 4.057 4.170 -0.001 0.000 0.255 342 I C 0.126 176.285 176.117 0.069 0.000 1.163 342 I CA 1.186 62.469 61.300 -0.028 0.000 1.457 342 I CB -0.554 37.363 38.000 -0.138 0.000 1.092 342 I HN 0.203 nan 8.210 nan 0.000 0.434 343 D N 0.641 121.122 120.400 0.134 0.000 2.420 343 D HA 0.381 5.021 4.640 -0.001 0.000 0.255 343 D C 1.034 177.433 176.300 0.165 0.000 1.185 343 D CA -0.033 54.077 54.000 0.184 0.000 0.904 343 D CB 1.891 42.845 40.800 0.257 0.000 1.102 343 D HN -0.058 nan 8.370 nan 0.000 0.534 344 A N 2.354 125.222 122.820 0.080 0.000 1.841 344 A HA -0.250 4.069 4.320 -0.001 0.000 0.216 344 A C 1.321 178.878 177.584 -0.044 0.000 1.199 344 A CA 1.760 53.812 52.037 0.025 0.000 0.621 344 A CB -0.152 18.824 19.000 -0.041 0.000 0.835 344 A HN 0.589 nan 8.150 nan 0.000 0.445 345 D N -1.460 118.898 120.400 -0.069 0.000 4.494 345 D HA -0.245 4.395 4.640 -0.001 0.000 0.296 345 D C -0.665 175.535 176.300 -0.165 0.000 0.698 345 D CA 2.689 56.637 54.000 -0.087 0.000 1.701 345 D CB -2.042 38.746 40.800 -0.021 0.000 0.986 345 D HN 0.554 nan 8.370 nan 0.000 0.424 346 P HA 0.145 nan 4.420 nan 0.000 0.255 346 P C 1.430 178.465 177.300 -0.441 0.000 1.136 346 P CA 0.453 63.310 63.100 -0.405 0.000 0.951 346 P CB 0.027 31.410 31.700 -0.528 0.000 1.160 347 Y N 0.400 120.674 120.300 -0.043 0.000 2.333 347 Y HA -0.084 4.465 4.550 -0.001 0.000 0.290 347 Y C 2.239 178.100 175.900 -0.065 0.000 1.144 347 Y CA 0.492 58.599 58.100 0.011 0.000 1.228 347 Y CB -1.357 37.144 38.460 0.068 0.000 0.985 347 Y HN -0.168 nan 8.280 nan 0.000 0.542 348 L N 0.737 121.967 121.223 0.013 0.000 2.197 348 L HA -0.244 4.095 4.340 -0.001 0.000 0.215 348 L C 1.853 178.665 176.870 -0.097 0.000 1.095 348 L CA 1.753 56.587 54.840 -0.010 0.000 0.764 348 L CB -0.822 41.226 42.059 -0.019 0.000 0.897 348 L HN 0.341 nan 8.230 nan 0.000 0.436 349 K N -2.534 117.691 120.400 -0.292 0.000 2.437 349 K HA 0.056 4.375 4.320 -0.001 0.000 0.198 349 K C -0.707 175.653 176.600 -0.400 0.000 1.024 349 K CA -0.088 55.984 56.287 -0.357 0.000 1.148 349 K CB -0.028 32.208 32.500 -0.440 0.000 0.860 349 K HN 0.031 nan 8.250 nan 0.000 0.515 350 Y N 1.389 121.693 120.300 0.006 0.000 2.364 350 Y HA 0.334 4.883 4.550 -0.001 0.000 0.340 350 Y C 0.369 176.264 175.900 -0.009 0.000 0.975 350 Y CA -1.946 56.146 58.100 -0.013 0.000 1.089 350 Y CB 0.987 39.453 38.460 0.010 0.000 1.192 350 Y HN -0.143 nan 8.280 nan 0.000 0.454 351 L N 5.275 126.570 121.223 0.121 0.000 2.529 351 L HA -0.016 4.323 4.340 -0.001 0.000 0.287 351 L C -1.322 175.555 176.870 0.013 0.000 1.241 351 L CA -1.040 53.827 54.840 0.046 0.000 0.857 351 L CB 0.322 42.385 42.059 0.005 0.000 1.113 351 L HN 0.474 nan 8.230 nan 0.000 0.504 352 P HA -0.158 nan 4.420 nan 0.000 0.217 352 P C 1.554 178.713 177.300 -0.234 0.000 1.150 352 P CA 1.331 64.419 63.100 -0.020 0.000 0.832 352 P CB 0.095 31.865 31.700 0.116 0.000 0.787 353 S N -1.230 114.116 115.700 -0.589 0.000 2.399 353 S HA -0.119 4.351 4.470 -0.001 0.000 0.231 353 S C 1.935 176.477 174.600 -0.097 0.000 1.022 353 S CA 1.425 59.142 58.200 -0.806 0.000 0.983 353 S CB -1.715 61.001 63.200 -0.806 0.000 0.803 353 S HN -0.023 nan 8.310 nan 0.000 0.480 354 V N 1.955 121.779 119.914 -0.150 0.000 2.346 354 V HA -0.015 4.104 4.120 -0.001 0.000 0.244 354 V C 2.455 178.413 176.094 -0.225 0.000 1.037 354 V CA 1.513 63.648 62.300 -0.275 0.000 1.029 354 V CB -0.751 30.861 31.823 -0.352 0.000 0.663 354 V HN 0.436 nan 8.190 nan 0.000 0.454 355 I N 0.825 121.313 120.570 -0.136 0.000 2.194 355 I HA -0.304 3.865 4.170 -0.001 0.000 0.246 355 I C 2.609 178.692 176.117 -0.056 0.000 1.093 355 I CA 1.759 63.000 61.300 -0.099 0.000 1.355 355 I CB -0.488 37.498 38.000 -0.023 0.000 1.046 355 I HN 0.303 nan 8.210 nan 0.000 0.413 356 A N 0.576 123.395 122.820 -0.002 0.000 1.929 356 A HA -0.049 4.270 4.320 -0.001 0.000 0.216 356 A C 2.430 180.193 177.584 0.298 0.000 1.176 356 A CA 1.542 53.639 52.037 0.101 0.000 0.628 356 A CB -1.318 17.679 19.000 -0.005 0.000 0.816 356 A HN 0.456 nan 8.150 nan 0.000 0.444 357 G N -0.089 108.840 108.800 0.216 0.000 2.459 357 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.217 357 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.217 357 G C 1.775 176.480 174.900 -0.325 0.000 1.183 357 G CA 1.622 46.571 45.100 -0.252 0.000 0.776 357 G HN 0.812 nan 8.290 nan 0.000 0.552 358 A N 0.849 123.516 122.820 -0.256 0.000 1.933 358 A HA 0.301 4.620 4.320 -0.001 0.000 0.218 358 A C 2.734 180.319 177.584 0.002 0.000 1.175 358 A CA 2.288 54.206 52.037 -0.199 0.000 0.628 358 A CB -0.589 18.283 19.000 -0.214 0.000 0.814 358 A HN 0.835 nan 8.150 nan 0.000 0.444 359 A N -1.842 121.019 122.820 0.068 0.000 2.021 359 A HA 0.183 4.503 4.320 -0.001 0.000 0.216 359 A C 1.907 179.668 177.584 0.296 0.000 1.163 359 A CA 1.151 53.260 52.037 0.120 0.000 0.676 359 A CB -0.522 18.520 19.000 0.069 0.000 0.818 359 A HN 0.517 nan 8.150 nan 0.000 0.453 360 F N 0.337 120.427 119.950 0.233 0.000 2.128 360 F HA -0.057 4.469 4.527 -0.001 0.000 0.295 360 F C 2.099 178.110 175.800 0.352 0.000 1.100 360 F CA 1.668 59.900 58.000 0.386 0.000 1.260 360 F CB -0.919 38.447 39.000 0.610 0.000 1.009 360 F HN 0.494 nan 8.300 nan 0.000 0.476 361 H N -0.288 118.900 119.070 0.196 0.000 2.251 361 H HA -0.220 4.335 4.556 -0.001 0.000 0.294 361 H C 2.213 177.576 175.328 0.058 0.000 1.078 361 H CA 2.652 58.739 56.048 0.065 0.000 1.246 361 H CB -0.710 29.039 29.762 -0.021 0.000 1.358 361 H HN 0.242 nan 8.280 nan 0.000 0.488 362 L N 0.435 121.779 121.223 0.201 0.000 2.081 362 L HA -0.155 4.184 4.340 -0.001 0.000 0.212 362 L C 2.435 179.401 176.870 0.159 0.000 1.080 362 L CA 2.082 57.032 54.840 0.185 0.000 0.754 362 L CB -1.278 40.889 42.059 0.180 0.000 0.893 362 L HN 0.484 nan 8.230 nan 0.000 0.433 363 A N -1.198 121.692 122.820 0.117 0.000 1.873 363 A HA -0.138 4.182 4.320 -0.001 0.000 0.215 363 A C 2.156 179.756 177.584 0.027 0.000 1.186 363 A CA 1.561 53.659 52.037 0.102 0.000 0.616 363 A CB -0.861 18.240 19.000 0.168 0.000 0.823 363 A HN 0.391 nan 8.150 nan 0.000 0.442 364 L N -1.335 119.835 121.223 -0.089 0.000 1.955 364 L HA -0.186 4.153 4.340 -0.001 0.000 0.213 364 L C 2.329 179.135 176.870 -0.107 0.000 1.072 364 L CA 2.430 57.161 54.840 -0.181 0.000 0.755 364 L CB -1.546 40.295 42.059 -0.363 0.000 0.888 364 L HN 0.578 nan 8.230 nan 0.000 0.432 365 Y N 0.279 120.406 120.300 -0.288 0.000 2.069 365 Y HA -0.341 4.209 4.550 -0.001 0.000 0.278 365 Y C 2.578 178.428 175.900 -0.082 0.000 1.175 365 Y CA 2.634 60.600 58.100 -0.224 0.000 1.134 365 Y CB -0.784 37.502 38.460 -0.289 0.000 0.965 365 Y HN 0.241 nan 8.280 nan 0.000 0.498 366 T N -0.655 113.918 114.554 0.031 0.000 2.759 366 T HA -0.168 4.181 4.350 -0.001 0.000 0.269 366 T C 1.948 176.615 174.700 -0.056 0.000 1.042 366 T CA 1.752 63.859 62.100 0.013 0.000 1.140 366 T CB -0.573 68.432 68.868 0.228 0.000 0.864 366 T HN 0.235 nan 8.240 nan 0.000 0.455 367 V N 1.173 121.061 119.914 -0.044 0.000 2.725 367 V HA 0.006 4.125 4.120 -0.001 0.000 0.247 367 V C 2.548 178.593 176.094 -0.082 0.000 1.058 367 V CA 1.780 64.054 62.300 -0.044 0.000 1.080 367 V CB -0.140 31.670 31.823 -0.021 0.000 0.713 367 V HN 0.714 nan 8.190 nan 0.000 0.465 368 T N -5.031 109.455 114.554 -0.113 0.000 2.969 368 T HA 0.370 4.720 4.350 -0.001 0.000 0.258 368 T C 1.573 176.188 174.700 -0.142 0.000 0.962 368 T CA 1.085 63.120 62.100 -0.108 0.000 0.903 368 T CB 1.118 69.937 68.868 -0.081 0.000 1.177 368 T HN 0.796 nan 8.240 nan 0.000 0.511 369 G N 1.313 109.977 108.800 -0.226 0.000 2.225 369 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.254 369 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.254 369 G C 0.180 175.048 174.900 -0.054 0.000 0.988 369 G CA 0.374 45.331 45.100 -0.238 0.000 0.625 369 G HN 0.715 nan 8.290 nan 0.000 0.527 370 Q N 0.062 119.826 119.800 -0.059 0.000 2.841 370 Q HA 0.510 4.850 4.340 -0.001 0.000 0.198 370 Q C 0.311 176.290 176.000 -0.037 0.000 1.135 370 Q CA 1.106 56.889 55.803 -0.032 0.000 1.167 370 Q CB 0.668 29.368 28.738 -0.063 0.000 1.288 370 Q HN 0.437 nan 8.270 nan 0.000 0.670 371 S N -1.404 114.276 115.700 -0.032 0.000 2.565 371 S HA 0.170 4.640 4.470 -0.001 0.000 0.269 371 S C -1.899 172.787 174.600 0.144 0.000 1.153 371 S CA -0.742 57.475 58.200 0.028 0.000 0.835 371 S CB 0.666 63.976 63.200 0.184 0.000 1.122 371 S HN 0.668 nan 8.310 nan 0.000 0.462 372 W N 4.910 126.320 121.300 0.183 0.000 2.611 372 W HA 0.166 4.825 4.660 -0.001 0.000 0.346 372 W C -2.766 173.808 176.519 0.091 0.000 1.365 372 W CA -0.541 56.899 57.345 0.158 0.000 1.313 372 W CB 0.056 29.651 29.460 0.225 0.000 1.351 372 W HN 0.430 nan 8.180 nan 0.000 0.576 373 P HA 0.114 nan 4.420 nan 0.000 0.281 373 P C 0.314 177.434 177.300 -0.301 0.000 1.249 373 P CA -0.008 62.961 63.100 -0.218 0.000 0.810 373 P CB 1.029 32.655 31.700 -0.125 0.000 1.008 374 E N 0.769 120.885 120.200 -0.140 0.000 2.097 374 E HA -0.192 4.157 4.350 -0.001 0.000 0.196 374 E C 1.781 178.310 176.600 -0.117 0.000 1.000 374 E CA 1.994 58.330 56.400 -0.108 0.000 0.804 374 E CB -0.512 29.163 29.700 -0.042 0.000 0.740 374 E HN 0.389 nan 8.360 nan 0.000 0.454 375 S N 0.361 116.015 115.700 -0.077 0.000 2.390 375 S HA -0.262 4.207 4.470 -0.001 0.000 0.234 375 S C 1.911 176.469 174.600 -0.068 0.000 1.063 375 S CA 1.501 59.705 58.200 0.005 0.000 1.108 375 S CB -0.480 62.826 63.200 0.176 0.000 0.975 375 S HN 0.243 nan 8.310 nan 0.000 0.442 376 L N 0.455 121.484 121.223 -0.324 0.000 2.209 376 L HA 0.102 4.441 4.340 -0.001 0.000 0.207 376 L C 2.285 178.888 176.870 -0.444 0.000 1.094 376 L CA 0.531 55.006 54.840 -0.608 0.000 0.790 376 L CB -0.456 40.853 42.059 -1.251 0.000 0.932 376 L HN 0.276 nan 8.230 nan 0.000 0.447 377 I N -0.017 120.316 120.570 -0.395 0.000 2.151 377 I HA -0.361 3.809 4.170 -0.001 0.000 0.243 377 I C 2.717 178.813 176.117 -0.035 0.000 1.080 377 I CA 1.555 62.807 61.300 -0.080 0.000 1.339 377 I CB -0.244 37.740 38.000 -0.026 0.000 1.039 377 I HN 0.241 nan 8.210 nan 0.000 0.409 378 R N 0.504 120.968 120.500 -0.060 0.000 2.066 378 R HA -0.140 4.199 4.340 -0.001 0.000 0.232 378 R C 2.365 178.645 176.300 -0.034 0.000 1.131 378 R CA 1.219 57.304 56.100 -0.025 0.000 0.955 378 R CB -0.288 30.006 30.300 -0.010 0.000 0.851 378 R HN 0.204 nan 8.270 nan 0.000 0.432 379 K N -0.033 120.327 120.400 -0.066 0.000 2.020 379 K HA -0.169 4.151 4.320 -0.001 0.000 0.212 379 K C 1.986 178.506 176.600 -0.133 0.000 1.050 379 K CA 2.189 58.413 56.287 -0.105 0.000 0.929 379 K CB -0.097 32.300 32.500 -0.172 0.000 0.714 379 K HN 0.357 nan 8.250 nan 0.000 0.443 380 T N -3.374 111.073 114.554 -0.179 0.000 3.043 380 T HA 0.100 4.450 4.350 -0.001 0.000 0.263 380 T C 1.319 175.827 174.700 -0.319 0.000 1.094 380 T CA 0.632 62.585 62.100 -0.245 0.000 1.127 380 T CB -0.023 68.673 68.868 -0.285 0.000 0.905 380 T HN 0.395 nan 8.240 nan 0.000 0.490 381 G N 1.188 109.927 108.800 -0.101 0.000 2.258 381 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.274 381 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.274 381 G C -0.395 174.585 174.900 0.135 0.000 1.021 381 G CA 0.281 45.383 45.100 0.004 0.000 0.798 381 G HN 0.615 nan 8.290 nan 0.000 0.507 382 Y N 1.171 121.579 120.300 0.179 0.000 2.342 382 Y HA 0.534 5.083 4.550 -0.001 0.000 0.338 382 Y C 1.274 177.335 175.900 0.269 0.000 0.965 382 Y CA -1.234 56.970 58.100 0.175 0.000 1.159 382 Y CB 0.708 39.258 38.460 0.149 0.000 1.157 382 Y HN 0.320 nan 8.280 nan 0.000 0.486 383 T N -0.264 114.467 114.554 0.295 0.000 2.860 383 T HA 0.110 4.459 4.350 -0.001 0.000 0.299 383 T C 1.291 176.064 174.700 0.122 0.000 1.045 383 T CA -0.675 61.559 62.100 0.223 0.000 1.071 383 T CB 0.895 69.830 68.868 0.112 0.000 0.985 383 T HN 0.544 nan 8.240 nan 0.000 0.537 384 L N 1.016 122.320 121.223 0.135 0.000 2.013 384 L HA -0.057 4.282 4.340 -0.001 0.000 0.212 384 L C 2.636 179.406 176.870 -0.167 0.000 1.073 384 L CA 2.378 57.166 54.840 -0.087 0.000 0.753 384 L CB -1.393 40.654 42.059 -0.020 0.000 0.890 384 L HN 1.011 nan 8.230 nan 0.000 0.432 385 E N -0.232 119.920 120.200 -0.080 0.000 2.048 385 E HA -0.276 4.074 4.350 -0.001 0.000 0.202 385 E C 2.256 178.781 176.600 -0.124 0.000 1.021 385 E CA 2.269 58.615 56.400 -0.090 0.000 0.825 385 E CB -0.522 29.154 29.700 -0.041 0.000 0.756 385 E HN 0.696 nan 8.360 nan 0.000 0.454 386 S N 0.090 115.727 115.700 -0.105 0.000 2.420 386 S HA -0.165 4.304 4.470 -0.001 0.000 0.237 386 S C 1.954 176.399 174.600 -0.258 0.000 1.023 386 S CA 1.358 59.473 58.200 -0.142 0.000 0.991 386 S CB -0.577 62.565 63.200 -0.096 0.000 0.792 386 S HN 0.372 nan 8.310 nan 0.000 0.488 387 L N 0.507 121.534 121.223 -0.326 0.000 2.610 387 L HA 0.142 4.482 4.340 -0.001 0.000 0.232 387 L C 2.642 179.300 176.870 -0.354 0.000 1.149 387 L CA 0.399 54.980 54.840 -0.430 0.000 0.872 387 L CB -0.391 41.321 42.059 -0.579 0.000 0.992 387 L HN 0.313 nan 8.230 nan 0.000 0.447 388 K N 0.981 121.224 120.400 -0.263 0.000 1.991 388 K HA -0.172 4.148 4.320 -0.001 0.000 0.212 388 K C -0.317 176.180 176.600 -0.171 0.000 1.049 388 K CA 1.693 57.856 56.287 -0.205 0.000 0.932 388 K CB -0.873 31.540 32.500 -0.145 0.000 0.717 388 K HN 0.206 nan 8.250 nan 0.000 0.441 389 P HA -0.189 nan 4.420 nan 0.000 0.214 389 P C 1.670 178.883 177.300 -0.144 0.000 1.163 389 P CA 1.127 64.177 63.100 -0.084 0.000 0.889 389 P CB -0.138 31.555 31.700 -0.013 0.000 0.790 390 C N -0.988 118.045 119.300 -0.446 0.000 2.388 390 C HA -0.165 4.294 4.460 -0.001 0.000 0.277 390 C C 2.539 177.389 174.990 -0.233 0.000 1.210 390 C CA 0.869 59.492 59.018 -0.658 0.000 1.743 390 C CB -1.913 25.254 27.740 -0.956 0.000 2.047 390 C HN 0.109 nan 8.230 nan 0.000 0.458 391 L N 0.765 121.852 121.223 -0.227 0.000 2.034 391 L HA -0.249 4.090 4.340 -0.001 0.000 0.217 391 L C 2.475 179.344 176.870 -0.003 0.000 1.077 391 L CA 2.282 57.053 54.840 -0.115 0.000 0.769 391 L CB -0.981 40.958 42.059 -0.200 0.000 0.890 391 L HN 0.431 nan 8.230 nan 0.000 0.435 392 M N -1.638 117.949 119.600 -0.021 0.000 2.086 392 M HA -0.208 4.271 4.480 -0.001 0.000 0.261 392 M C 1.894 178.252 176.300 0.096 0.000 1.067 392 M CA 1.752 57.082 55.300 0.050 0.000 1.116 392 M CB -0.829 31.781 32.600 0.016 0.000 1.348 392 M HN 0.226 nan 8.290 nan 0.000 0.407 393 D N 0.790 121.232 120.400 0.071 0.000 2.104 393 D HA -0.141 4.499 4.640 -0.001 0.000 0.194 393 D C 1.968 178.387 176.300 0.198 0.000 0.994 393 D CA 1.233 55.284 54.000 0.086 0.000 0.830 393 D CB -0.310 40.512 40.800 0.038 0.000 0.959 393 D HN 0.190 nan 8.370 nan 0.000 0.452 394 L N 0.486 121.857 121.223 0.247 0.000 2.141 394 L HA -0.129 4.210 4.340 -0.001 0.000 0.209 394 L C 2.227 179.253 176.870 0.260 0.000 1.094 394 L CA 1.624 56.623 54.840 0.264 0.000 0.763 394 L CB -0.559 41.585 42.059 0.142 0.000 0.908 394 L HN 0.186 nan 8.230 nan 0.000 0.437 395 H N -1.440 117.715 119.070 0.141 0.000 2.321 395 H HA -0.172 4.383 4.556 -0.001 0.000 0.300 395 H C 1.979 177.398 175.328 0.153 0.000 1.087 395 H CA 1.507 57.656 56.048 0.168 0.000 1.319 395 H CB 0.405 30.230 29.762 0.105 0.000 1.379 395 H HN 0.343 nan 8.280 nan 0.000 0.501 396 Q N 0.154 119.974 119.800 0.033 0.000 2.029 396 Q HA -0.139 4.200 4.340 -0.001 0.000 0.209 396 Q C 2.423 178.456 176.000 0.056 0.000 0.999 396 Q CA 2.138 57.930 55.803 -0.018 0.000 0.857 396 Q CB -1.073 27.677 28.738 0.021 0.000 0.926 396 Q HN 0.502 nan 8.270 nan 0.000 0.415 397 T N 0.918 115.559 114.554 0.144 0.000 2.684 397 T HA -0.191 4.159 4.350 -0.001 0.000 0.267 397 T C 1.570 176.375 174.700 0.175 0.000 1.036 397 T CA 1.497 63.697 62.100 0.167 0.000 1.148 397 T CB -0.518 68.484 68.868 0.224 0.000 0.863 397 T HN 0.266 nan 8.240 nan 0.000 0.436 398 Y N 1.704 122.023 120.300 0.033 0.000 2.165 398 Y HA -0.076 4.474 4.550 -0.001 0.000 0.286 398 Y C 2.069 178.001 175.900 0.054 0.000 1.155 398 Y CA 0.709 58.842 58.100 0.055 0.000 1.164 398 Y CB -0.910 37.622 38.460 0.119 0.000 0.978 398 Y HN 0.187 nan 8.280 nan 0.000 0.513 399 L N -0.422 120.814 121.223 0.022 0.000 2.083 399 L HA -0.220 4.120 4.340 -0.001 0.000 0.209 399 L C 2.052 178.911 176.870 -0.018 0.000 1.083 399 L CA 1.764 56.535 54.840 -0.114 0.000 0.752 399 L CB -0.286 41.645 42.059 -0.214 0.000 0.899 399 L HN 0.035 nan 8.230 nan 0.000 0.433 400 K N -0.896 119.529 120.400 0.043 0.000 2.374 400 K HA 0.184 4.503 4.320 -0.001 0.000 0.196 400 K C 1.959 178.635 176.600 0.126 0.000 1.023 400 K CA 0.480 56.808 56.287 0.069 0.000 1.103 400 K CB 0.228 32.770 32.500 0.069 0.000 0.848 400 K HN 0.154 nan 8.250 nan 0.000 0.528 401 A N 2.532 125.445 122.820 0.156 0.000 1.915 401 A HA -0.162 4.157 4.320 -0.001 0.000 0.220 401 A C -0.616 177.080 177.584 0.187 0.000 1.198 401 A CA 1.650 53.797 52.037 0.183 0.000 0.647 401 A CB -1.454 17.696 19.000 0.251 0.000 0.825 401 A HN 0.166 nan 8.150 nan 0.000 0.456 402 P HA -0.034 nan 4.420 nan 0.000 0.230 402 P C 0.970 178.337 177.300 0.113 0.000 1.158 402 P CA 0.979 64.159 63.100 0.132 0.000 0.769 402 P CB 0.083 31.843 31.700 0.100 0.000 0.807 403 Q N -2.161 117.705 119.800 0.110 0.000 2.408 403 Q HA 0.036 4.376 4.340 -0.001 0.000 0.205 403 Q C 0.507 176.569 176.000 0.103 0.000 0.919 403 Q CA 0.195 56.049 55.803 0.084 0.000 0.932 403 Q CB -0.903 27.867 28.738 0.054 0.000 1.058 403 Q HN 0.430 nan 8.270 nan 0.000 0.517 404 H N -1.094 118.008 119.070 0.054 0.000 2.707 404 H HA 0.265 4.820 4.556 -0.001 0.000 0.359 404 H C 1.097 176.455 175.328 0.049 0.000 1.113 404 H CA 0.373 56.451 56.048 0.050 0.000 1.422 404 H CB 1.160 30.955 29.762 0.055 0.000 1.443 404 H HN 0.154 nan 8.280 nan 0.000 0.591 405 A N 3.408 126.164 122.820 -0.106 0.000 1.978 405 A HA -0.139 4.180 4.320 -0.001 0.000 0.220 405 A C 0.749 178.448 177.584 0.191 0.000 1.170 405 A CA 1.134 53.182 52.037 0.018 0.000 0.636 405 A CB -0.158 18.790 19.000 -0.086 0.000 0.810 405 A HN 0.742 nan 8.150 nan 0.000 0.448 406 Q N -0.591 119.491 119.800 0.471 0.000 2.241 406 Q HA 0.508 4.847 4.340 -0.001 0.000 0.254 406 Q C 0.110 176.228 176.000 0.196 0.000 0.917 406 Q CA -0.036 55.945 55.803 0.297 0.000 0.919 406 Q CB 1.419 30.301 28.738 0.239 0.000 1.237 406 Q HN 0.334 nan 8.270 nan 0.000 0.434 407 Q N 0.337 120.221 119.800 0.140 0.000 2.113 407 Q HA 0.205 4.544 4.340 -0.001 0.000 0.225 407 Q C 0.719 176.793 176.000 0.124 0.000 0.786 407 Q CA 0.057 55.938 55.803 0.130 0.000 0.989 407 Q CB 0.861 29.674 28.738 0.125 0.000 1.174 407 Q HN 0.555 nan 8.270 nan 0.000 0.470 408 S N 0.990 116.756 115.700 0.110 0.000 2.400 408 S HA -0.051 4.419 4.470 -0.001 0.000 0.232 408 S C 1.865 176.544 174.600 0.132 0.000 1.025 408 S CA 0.980 59.244 58.200 0.106 0.000 0.993 408 S CB 0.004 63.259 63.200 0.092 0.000 0.808 408 S HN 0.333 nan 8.310 nan 0.000 0.478 409 I N 0.697 121.358 120.570 0.151 0.000 2.333 409 I HA -0.100 4.070 4.170 -0.001 0.000 0.246 409 I C 2.563 178.949 176.117 0.449 0.000 1.106 409 I CA 0.811 62.268 61.300 0.261 0.000 1.411 409 I CB -0.223 37.850 38.000 0.122 0.000 1.082 409 I HN 0.144 nan 8.210 nan 0.000 0.420 410 R N 0.578 121.316 120.500 0.398 0.000 2.083 410 R HA -0.178 4.161 4.340 -0.001 0.000 0.237 410 R C 2.206 178.626 176.300 0.200 0.000 1.137 410 R CA 1.259 57.567 56.100 0.346 0.000 0.951 410 R CB -0.312 30.149 30.300 0.268 0.000 0.851 410 R HN 0.297 nan 8.270 nan 0.000 0.434 411 E N 0.835 121.131 120.200 0.160 0.000 2.077 411 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 411 E C 1.790 178.447 176.600 0.096 0.000 0.989 411 E CA 1.050 57.514 56.400 0.106 0.000 0.800 411 E CB -0.147 29.605 29.700 0.088 0.000 0.746 411 E HN 0.264 nan 8.360 nan 0.000 0.452 412 K N -0.300 120.168 120.400 0.114 0.000 2.063 412 K HA -0.163 4.156 4.320 -0.001 0.000 0.208 412 K C 1.230 177.821 176.600 -0.016 0.000 1.048 412 K CA 1.165 57.476 56.287 0.039 0.000 0.928 412 K CB -0.121 32.389 32.500 0.016 0.000 0.713 412 K HN 0.127 nan 8.250 nan 0.000 0.442 413 Y N 0.513 120.823 120.300 0.017 0.000 2.495 413 Y HA 0.122 4.671 4.550 -0.001 0.000 0.293 413 Y C 1.443 177.309 175.900 -0.058 0.000 1.186 413 Y CA 0.104 58.154 58.100 -0.084 0.000 1.266 413 Y CB 0.550 38.822 38.460 -0.315 0.000 1.101 413 Y HN 0.016 nan 8.280 nan 0.000 0.517 414 K N -0.128 120.318 120.400 0.076 0.000 2.128 414 K HA -0.050 4.270 4.320 -0.001 0.000 0.202 414 K C 0.833 177.460 176.600 0.045 0.000 1.050 414 K CA 0.021 56.337 56.287 0.048 0.000 0.966 414 K CB 0.005 32.529 32.500 0.040 0.000 0.759 414 K HN 0.158 nan 8.250 nan 0.000 0.454 415 N N 1.445 120.170 118.700 0.042 0.000 2.098 415 N HA -0.131 4.608 4.740 -0.001 0.000 0.268 415 N C 0.794 176.282 175.510 -0.037 0.000 1.238 415 N CA 0.573 53.621 53.050 -0.004 0.000 0.822 415 N CB 0.762 39.237 38.487 -0.020 0.000 1.063 415 N HN 0.169 nan 8.380 nan 0.000 0.471 416 S N 3.371 119.024 115.700 -0.079 0.000 2.399 416 S HA -0.212 4.257 4.470 -0.001 0.000 0.231 416 S C 1.756 176.191 174.600 -0.276 0.000 1.022 416 S CA 1.244 59.374 58.200 -0.117 0.000 0.983 416 S CB -0.157 62.994 63.200 -0.082 0.000 0.803 416 S HN 0.771 nan 8.310 nan 0.000 0.480 417 K N 0.853 121.052 120.400 -0.335 0.000 2.117 417 K HA -0.239 4.080 4.320 -0.001 0.000 0.215 417 K C 0.803 176.937 176.600 -0.776 0.000 1.053 417 K CA 2.032 57.978 56.287 -0.568 0.000 0.935 417 K CB -0.432 31.626 32.500 -0.736 0.000 0.719 417 K HN 0.558 nan 8.250 nan 0.000 0.460 418 Y N 0.221 120.331 120.300 -0.317 0.000 2.571 418 Y HA 0.158 4.707 4.550 -0.001 0.000 0.275 418 Y C -0.214 175.588 175.900 -0.164 0.000 1.179 418 Y CA 0.059 58.025 58.100 -0.223 0.000 1.242 418 Y CB -0.136 38.301 38.460 -0.038 0.000 1.126 418 Y HN 0.203 nan 8.280 nan 0.000 0.524 419 H N -1.802 117.328 119.070 0.099 0.000 2.861 419 H HA -0.216 4.339 4.556 -0.001 0.000 0.289 419 H C 1.755 177.124 175.328 0.067 0.000 1.176 419 H CA 0.735 56.823 56.048 0.067 0.000 1.146 419 H CB -1.745 28.054 29.762 0.062 0.000 1.330 419 H HN 0.598 nan 8.280 nan 0.000 0.379 420 G N -0.217 108.650 108.800 0.113 0.000 2.212 420 G HA2 -0.413 3.546 3.960 -0.001 0.000 0.267 420 G HA3 -0.413 3.546 3.960 -0.001 0.000 0.267 420 G C 1.370 176.299 174.900 0.047 0.000 1.002 420 G CA 1.745 46.889 45.100 0.075 0.000 0.729 420 G HN 1.039 nan 8.290 nan 0.000 0.517 421 V N -1.269 118.688 119.914 0.072 0.000 2.660 421 V HA -0.130 3.989 4.120 -0.001 0.000 0.257 421 V C 2.628 178.653 176.094 -0.116 0.000 1.088 421 V CA 2.804 65.116 62.300 0.020 0.000 1.106 421 V CB -0.763 31.090 31.823 0.051 0.000 0.686 421 V HN 1.378 nan 8.190 nan 0.000 0.481 422 S N -0.606 114.910 115.700 -0.305 0.000 2.607 422 S HA 0.183 4.652 4.470 -0.001 0.000 0.224 422 S C 1.508 176.035 174.600 -0.120 0.000 0.969 422 S CA 0.843 58.716 58.200 -0.545 0.000 0.927 422 S CB -0.435 62.202 63.200 -0.939 0.000 0.772 422 S HN 0.655 nan 8.310 nan 0.000 0.533 423 L N -0.056 121.143 121.223 -0.039 0.000 2.189 423 L HA 0.284 4.624 4.340 -0.001 0.000 0.199 423 L C 0.555 177.451 176.870 0.043 0.000 1.074 423 L CA -0.306 54.545 54.840 0.019 0.000 0.783 423 L CB -0.625 41.446 42.059 0.020 0.000 0.955 423 L HN 0.243 nan 8.230 nan 0.000 0.460 424 L N 1.211 122.465 121.223 0.052 0.000 2.832 424 L HA -0.249 4.090 4.340 -0.001 0.000 0.334 424 L C 0.381 177.291 176.870 0.066 0.000 1.254 424 L CA 0.959 55.840 54.840 0.068 0.000 0.844 424 L CB -0.756 41.365 42.059 0.103 0.000 1.090 424 L HN 0.218 nan 8.230 nan 0.000 0.550 425 N N 3.730 122.448 118.700 0.031 0.000 2.414 425 N HA 0.346 5.085 4.740 -0.001 0.000 0.256 425 N C -2.337 173.139 175.510 -0.057 0.000 1.029 425 N CA -1.199 51.840 53.050 -0.018 0.000 0.948 425 N CB 0.766 39.244 38.487 -0.014 0.000 1.102 425 N HN 0.373 nan 8.380 nan 0.000 0.496 426 P HA 0.120 nan 4.420 nan 0.000 0.267 426 P C -2.735 174.520 177.300 -0.076 0.000 1.200 426 P CA -0.904 61.969 63.100 -0.378 0.000 0.772 426 P CB 0.025 31.170 31.700 -0.925 0.000 0.855 427 P HA 0.149 nan 4.420 nan 0.000 0.278 427 P C 0.398 177.872 177.300 0.289 0.000 1.238 427 P CA -0.221 62.970 63.100 0.151 0.000 0.794 427 P CB 0.813 32.631 31.700 0.196 0.000 0.955 428 E N 0.393 120.711 120.200 0.197 0.000 2.478 428 E HA 0.073 4.422 4.350 -0.001 0.000 0.194 428 E C 0.388 177.151 176.600 0.272 0.000 1.045 428 E CA -0.132 56.388 56.400 0.200 0.000 0.868 428 E CB 0.106 29.858 29.700 0.088 0.000 0.885 428 E HN 0.417 nan 8.360 nan 0.000 0.505 429 T N -1.302 113.389 114.554 0.229 0.000 2.841 429 T HA 0.416 4.766 4.350 -0.001 0.000 0.296 429 T C -0.149 174.556 174.700 0.008 0.000 1.166 429 T CA -0.845 61.341 62.100 0.144 0.000 1.007 429 T CB 1.542 70.471 68.868 0.103 0.000 1.253 429 T HN 0.111 nan 8.240 nan 0.000 0.511 430 L N 1.380 122.511 121.223 -0.152 0.000 2.672 430 L HA 0.497 4.837 4.340 -0.001 0.000 0.236 430 L C 0.837 177.503 176.870 -0.340 0.000 1.092 430 L CA -0.069 54.529 54.840 -0.403 0.000 0.887 430 L CB -0.083 41.701 42.059 -0.457 0.000 1.168 430 L HN 0.845 nan 8.230 nan 0.000 0.502 431 N N 1.271 119.905 118.700 -0.111 0.000 2.771 431 N HA -0.128 4.611 4.740 -0.001 0.000 0.249 431 N C -0.692 174.776 175.510 -0.069 0.000 1.069 431 N CA -0.156 52.868 53.050 -0.043 0.000 0.688 431 N CB -0.466 38.041 38.487 0.034 0.000 0.928 431 N HN 0.037 nan 8.380 nan 0.000 0.551 432 L N 0.000 121.175 121.223 -0.080 0.000 2.949 432 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 432 L CA 0.000 54.790 54.840 -0.083 0.000 0.813 432 L CB 0.000 41.987 42.059 -0.120 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502