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 2uze_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 0.000 175.918 176.094 -0.294 0.000 1.182 175 V CA 0.000 62.258 62.300 -0.069 0.000 1.235 175 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 176 P HA 0.660 nan 4.420 nan 0.000 0.344 176 P C -0.301 176.762 177.300 -0.395 0.000 1.282 176 P CA -0.076 62.836 63.100 -0.313 0.000 0.769 176 P CB 1.375 33.050 31.700 -0.042 0.000 1.561 177 D N -1.959 118.257 120.400 -0.307 0.000 2.339 177 D HA 0.017 4.657 4.640 -0.000 0.000 0.217 177 D C 0.769 176.779 176.300 -0.483 0.000 1.050 177 D CA 0.747 54.503 54.000 -0.407 0.000 0.856 177 D CB 0.092 40.574 40.800 -0.530 0.000 0.922 177 D HN 0.291 nan 8.370 nan 0.000 0.518 178 Y N -0.091 120.225 120.300 0.027 0.000 2.444 178 Y HA 0.086 4.636 4.550 -0.000 0.000 0.249 178 Y C 1.907 177.929 175.900 0.204 0.000 1.134 178 Y CA -0.200 57.961 58.100 0.103 0.000 1.261 178 Y CB -0.041 38.474 38.460 0.091 0.000 1.143 178 Y HN -0.059 nan 8.280 nan 0.000 0.523 179 H N 0.522 119.676 119.070 0.140 0.000 2.289 179 H HA -0.172 4.384 4.556 -0.000 0.000 0.294 179 H C 1.910 177.324 175.328 0.143 0.000 1.095 179 H CA 1.985 58.105 56.048 0.119 0.000 1.256 179 H CB -0.022 29.785 29.762 0.076 0.000 1.359 179 H HN 0.150 nan 8.280 nan 0.000 0.487 180 E N 0.338 120.687 120.200 0.248 0.000 2.107 180 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 180 E C 1.956 178.691 176.600 0.226 0.000 0.982 180 E CA 0.618 57.143 56.400 0.209 0.000 0.809 180 E CB -0.211 29.570 29.700 0.136 0.000 0.756 180 E HN 0.474 nan 8.360 nan 0.000 0.459 181 D N 0.127 120.651 120.400 0.207 0.000 2.149 181 D HA -0.125 4.515 4.640 -0.000 0.000 0.198 181 D C 2.091 178.522 176.300 0.218 0.000 0.990 181 D CA 0.795 54.915 54.000 0.200 0.000 0.839 181 D CB -0.017 40.916 40.800 0.222 0.000 0.948 181 D HN 0.237 nan 8.370 nan 0.000 0.460 182 I N -0.080 120.626 120.570 0.227 0.000 2.277 182 I HA -0.221 3.949 4.170 -0.000 0.000 0.243 182 I C 2.398 178.613 176.117 0.163 0.000 1.094 182 I CA 0.662 62.081 61.300 0.198 0.000 1.393 182 I CB -0.224 37.861 38.000 0.142 0.000 1.078 182 I HN 0.004 nan 8.210 nan 0.000 0.417 183 H N 0.986 120.107 119.070 0.084 0.000 2.321 183 H HA -0.209 4.347 4.556 -0.000 0.000 0.295 183 H C 2.196 177.616 175.328 0.154 0.000 1.102 183 H CA 2.609 58.713 56.048 0.094 0.000 1.266 183 H CB -0.204 29.636 29.762 0.129 0.000 1.363 183 H HN 0.158 nan 8.280 nan 0.000 0.492 184 T N -0.418 114.232 114.554 0.161 0.000 2.777 184 T HA -0.182 4.168 4.350 -0.000 0.000 0.266 184 T C 1.612 176.385 174.700 0.122 0.000 1.040 184 T CA 1.366 63.538 62.100 0.119 0.000 1.141 184 T CB -0.676 68.293 68.868 0.168 0.000 0.868 184 T HN 0.432 nan 8.240 nan 0.000 0.444 185 Y N 1.888 122.204 120.300 0.028 0.000 2.181 185 Y HA -0.019 4.530 4.550 -0.000 0.000 0.288 185 Y C 1.930 177.834 175.900 0.008 0.000 1.146 185 Y CA 0.907 59.019 58.100 0.020 0.000 1.164 185 Y CB -0.606 37.867 38.460 0.022 0.000 0.982 185 Y HN 0.130 nan 8.280 nan 0.000 0.515 186 L N -0.336 120.781 121.223 -0.176 0.000 2.093 186 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 186 L C 2.588 179.456 176.870 -0.004 0.000 1.085 186 L CA 1.027 55.723 54.840 -0.241 0.000 0.755 186 L CB -0.523 41.318 42.059 -0.363 0.000 0.904 186 L HN 0.085 nan 8.230 nan 0.000 0.435 187 R N 0.528 121.053 120.500 0.041 0.000 2.127 187 R HA -0.168 4.171 4.340 -0.000 0.000 0.238 187 R C 1.982 178.283 176.300 0.003 0.000 1.134 187 R CA 1.301 57.426 56.100 0.042 0.000 0.975 187 R CB -0.450 29.815 30.300 -0.058 0.000 0.865 187 R HN 0.576 nan 8.270 nan 0.000 0.447 188 E N -0.174 120.005 120.200 -0.035 0.000 2.051 188 E HA -0.068 4.282 4.350 -0.000 0.000 0.189 188 E C 2.005 178.558 176.600 -0.077 0.000 0.979 188 E CA 0.725 57.108 56.400 -0.029 0.000 0.803 188 E CB -0.076 29.633 29.700 0.014 0.000 0.761 188 E HN 0.045 nan 8.360 nan 0.000 0.451 189 M N 1.282 120.755 119.600 -0.212 0.000 2.149 189 M HA -0.178 4.302 4.480 -0.000 0.000 0.261 189 M C 2.196 178.450 176.300 -0.078 0.000 1.064 189 M CA 1.606 56.779 55.300 -0.213 0.000 1.102 189 M CB -1.057 31.283 32.600 -0.432 0.000 1.369 189 M HN 0.200 nan 8.290 nan 0.000 0.408 190 E N -0.397 119.793 120.200 -0.015 0.000 2.153 190 E HA -0.130 4.220 4.350 -0.000 0.000 0.194 190 E C 1.771 178.387 176.600 0.026 0.000 0.988 190 E CA 1.529 57.957 56.400 0.047 0.000 0.811 190 E CB -0.521 29.251 29.700 0.120 0.000 0.746 190 E HN 0.314 nan 8.360 nan 0.000 0.466 191 V N 1.307 121.229 119.914 0.013 0.000 2.407 191 V HA -0.151 3.969 4.120 -0.000 0.000 0.245 191 V C 2.221 178.320 176.094 0.009 0.000 1.041 191 V CA 1.848 64.156 62.300 0.014 0.000 1.040 191 V CB -0.368 31.465 31.823 0.016 0.000 0.671 191 V HN 0.213 nan 8.190 nan 0.000 0.455 192 K N -0.630 119.769 120.400 -0.001 0.000 2.211 192 K HA -0.100 4.220 4.320 -0.000 0.000 0.203 192 K C 1.889 178.490 176.600 0.002 0.000 1.050 192 K CA 1.480 57.767 56.287 -0.000 0.000 0.945 192 K CB -0.276 32.222 32.500 -0.004 0.000 0.732 192 K HN 0.421 nan 8.250 nan 0.000 0.451 193 C N 1.654 120.956 119.300 0.003 0.000 2.697 193 C HA 0.063 4.522 4.460 -0.000 0.000 0.267 193 C C 0.303 175.311 174.990 0.030 0.000 1.278 193 C CA -0.665 58.361 59.018 0.014 0.000 1.708 193 C CB -1.045 26.704 27.740 0.015 0.000 1.860 193 C HN 0.372 nan 8.230 nan 0.000 0.589 194 K N 2.010 122.428 120.400 0.030 0.000 2.382 194 K HA 0.368 4.688 4.320 -0.000 0.000 0.275 194 K C -2.710 173.915 176.600 0.042 0.000 1.009 194 K CA -0.808 55.503 56.287 0.041 0.000 0.970 194 K CB -0.677 31.844 32.500 0.035 0.000 0.934 194 K HN -0.013 nan 8.250 nan 0.000 0.479 195 P HA 0.012 nan 4.420 nan 0.000 0.270 195 P C -0.900 176.461 177.300 0.101 0.000 1.223 195 P CA -0.433 62.719 63.100 0.086 0.000 0.785 195 P CB 0.423 32.221 31.700 0.163 0.000 0.923 196 K N 1.259 121.733 120.400 0.124 0.000 2.412 196 K HA 0.038 4.358 4.320 -0.000 0.000 0.284 196 K C 1.415 178.105 176.600 0.151 0.000 1.046 196 K CA -0.176 56.183 56.287 0.121 0.000 0.999 196 K CB 0.290 32.858 32.500 0.113 0.000 0.941 196 K HN 0.235 nan 8.250 nan 0.000 0.474 197 V N 1.759 121.699 119.914 0.043 0.000 2.252 197 V HA -0.213 3.907 4.120 -0.000 0.000 0.249 197 V C 1.682 177.724 176.094 -0.087 0.000 1.056 197 V CA 2.110 64.392 62.300 -0.029 0.000 1.022 197 V CB -0.979 30.798 31.823 -0.076 0.000 0.641 197 V HN 0.901 nan 8.190 nan 0.000 0.445 198 G N -0.575 108.189 108.800 -0.060 0.000 3.233 198 G HA2 0.027 3.986 3.960 -0.000 0.000 0.227 198 G HA3 0.027 3.986 3.960 -0.000 0.000 0.227 198 G C 1.070 175.914 174.900 -0.093 0.000 1.175 198 G CA 0.362 45.401 45.100 -0.101 0.000 0.781 198 G HN 0.839 nan 8.290 nan 0.000 0.542 199 Y N -0.541 119.745 120.300 -0.023 0.000 2.298 199 Y HA -0.163 4.387 4.550 -0.000 0.000 0.287 199 Y C 2.206 178.098 175.900 -0.013 0.000 1.164 199 Y CA 1.372 59.460 58.100 -0.019 0.000 1.229 199 Y CB -0.383 38.068 38.460 -0.016 0.000 0.977 199 Y HN 0.208 nan 8.280 nan 0.000 0.538 200 M N 1.240 120.566 119.600 -0.456 0.000 2.296 200 M HA -0.072 4.407 4.480 -0.000 0.000 0.265 200 M C 1.688 177.936 176.300 -0.087 0.000 1.064 200 M CA 1.517 56.662 55.300 -0.258 0.000 1.109 200 M CB -0.411 31.958 32.600 -0.385 0.000 1.396 200 M HN 0.246 nan 8.290 nan 0.000 0.430 201 K N -0.712 119.634 120.400 -0.091 0.000 2.283 201 K HA -0.084 4.236 4.320 -0.000 0.000 0.202 201 K C 0.959 177.551 176.600 -0.013 0.000 1.048 201 K CA 0.706 56.964 56.287 -0.049 0.000 0.948 201 K CB -0.012 32.456 32.500 -0.054 0.000 0.742 201 K HN 0.132 nan 8.250 nan 0.000 0.458 202 K N 0.746 121.155 120.400 0.014 0.000 2.372 202 K HA 0.125 4.445 4.320 -0.000 0.000 0.200 202 K C 0.145 176.775 176.600 0.050 0.000 1.022 202 K CA 0.247 56.552 56.287 0.031 0.000 1.125 202 K CB 0.515 33.037 32.500 0.036 0.000 0.855 202 K HN 0.048 nan 8.250 nan 0.000 0.524 203 Q N 1.239 121.078 119.800 0.065 0.000 2.360 203 Q HA 0.184 4.524 4.340 -0.000 0.000 0.254 203 Q C -1.763 174.262 176.000 0.042 0.000 0.975 203 Q CA -1.621 54.226 55.803 0.074 0.000 0.912 203 Q CB 1.457 30.270 28.738 0.125 0.000 1.212 203 Q HN -0.009 nan 8.270 nan 0.000 0.452 204 P HA 0.025 nan 4.420 nan 0.000 0.240 204 P C 0.311 177.623 177.300 0.020 0.000 1.190 204 P CA 0.590 63.702 63.100 0.020 0.000 0.781 204 P CB 0.673 32.381 31.700 0.014 0.000 0.931 205 D N -0.529 119.889 120.400 0.029 0.000 2.479 205 D HA 0.127 4.767 4.640 -0.000 0.000 0.216 205 D C 0.675 176.994 176.300 0.032 0.000 1.110 205 D CA -0.055 53.961 54.000 0.027 0.000 0.841 205 D CB 0.452 41.269 40.800 0.027 0.000 1.040 205 D HN 0.165 nan 8.370 nan 0.000 0.505 206 I N -1.079 119.517 120.570 0.044 0.000 2.740 206 I HA 0.662 4.832 4.170 -0.000 0.000 0.303 206 I C -0.343 175.800 176.117 0.043 0.000 1.044 206 I CA -0.713 60.617 61.300 0.050 0.000 1.064 206 I CB 2.173 40.219 38.000 0.076 0.000 1.249 206 I HN -0.160 nan 8.210 nan 0.000 0.433 207 T N -0.479 114.096 114.554 0.036 0.000 2.888 207 T HA 0.378 4.727 4.350 -0.000 0.000 0.288 207 T C 0.539 175.253 174.700 0.023 0.000 1.063 207 T CA -0.801 61.309 62.100 0.017 0.000 1.010 207 T CB 1.486 70.358 68.868 0.008 0.000 1.214 207 T HN 0.622 nan 8.240 nan 0.000 0.533 208 N N 0.705 119.405 118.700 0.000 0.000 2.223 208 N HA -0.105 4.635 4.740 -0.000 0.000 0.185 208 N C 2.002 177.535 175.510 0.037 0.000 1.016 208 N CA 1.574 54.629 53.050 0.009 0.000 0.863 208 N CB -0.461 38.016 38.487 -0.015 0.000 0.983 208 N HN 0.720 nan 8.380 nan 0.000 0.429 209 S N 0.057 115.773 115.700 0.028 0.000 2.436 209 S HA 0.048 4.518 4.470 -0.000 0.000 0.228 209 S C 1.905 176.533 174.600 0.047 0.000 1.014 209 S CA 0.370 58.592 58.200 0.036 0.000 0.950 209 S CB 0.029 63.236 63.200 0.012 0.000 0.784 209 S HN 0.184 nan 8.310 nan 0.000 0.504 210 M N 0.712 120.338 119.600 0.043 0.000 2.200 210 M HA 0.040 4.520 4.480 -0.000 0.000 0.265 210 M C 2.590 178.932 176.300 0.069 0.000 1.066 210 M CA 1.246 56.574 55.300 0.047 0.000 1.127 210 M CB -0.337 32.287 32.600 0.041 0.000 1.379 210 M HN 0.335 nan 8.290 nan 0.000 0.420 211 R N 0.764 121.314 120.500 0.082 0.000 2.092 211 R HA -0.100 4.239 4.340 -0.000 0.000 0.231 211 R C 2.064 178.429 176.300 0.108 0.000 1.119 211 R CA 1.529 57.691 56.100 0.104 0.000 0.970 211 R CB -0.183 30.188 30.300 0.119 0.000 0.864 211 R HN 0.339 nan 8.270 nan 0.000 0.440 212 A N 1.017 123.899 122.820 0.104 0.000 1.930 212 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 212 A C 2.110 179.773 177.584 0.132 0.000 1.175 212 A CA 1.176 53.287 52.037 0.123 0.000 0.627 212 A CB -0.365 18.724 19.000 0.149 0.000 0.815 212 A HN 0.342 nan 8.150 nan 0.000 0.443 213 I N -0.886 119.753 120.570 0.116 0.000 2.252 213 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 213 I C 2.382 178.594 176.117 0.158 0.000 1.102 213 I CA 1.014 62.385 61.300 0.118 0.000 1.385 213 I CB -0.214 37.828 38.000 0.071 0.000 1.064 213 I HN 0.398 nan 8.210 nan 0.000 0.414 214 L N 0.329 121.640 121.223 0.147 0.000 2.046 214 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 214 L C 2.371 179.413 176.870 0.287 0.000 1.077 214 L CA 1.821 56.790 54.840 0.216 0.000 0.747 214 L CB -0.396 41.756 42.059 0.156 0.000 0.896 214 L HN -0.022 nan 8.230 nan 0.000 0.432 215 V N -0.254 119.769 119.914 0.182 0.000 2.358 215 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 215 V C 2.295 178.463 176.094 0.123 0.000 1.047 215 V CA 1.918 64.294 62.300 0.127 0.000 1.035 215 V CB -0.785 31.079 31.823 0.068 0.000 0.658 215 V HN 0.554 nan 8.190 nan 0.000 0.452 216 D N -1.158 119.327 120.400 0.143 0.000 2.123 216 D HA -0.284 4.356 4.640 -0.000 0.000 0.196 216 D C 1.872 178.283 176.300 0.185 0.000 0.992 216 D CA 1.732 55.816 54.000 0.139 0.000 0.833 216 D CB -0.215 40.676 40.800 0.151 0.000 0.954 216 D HN 0.551 nan 8.370 nan 0.000 0.455 217 W N 0.844 122.178 121.300 0.055 0.000 2.358 217 W HA -0.101 4.559 4.660 -0.000 0.000 0.303 217 W C 1.752 178.315 176.519 0.073 0.000 1.208 217 W CA 1.240 58.622 57.345 0.061 0.000 1.274 217 W CB -0.376 29.120 29.460 0.061 0.000 1.138 217 W HN 0.027 nan 8.180 nan 0.000 0.515 218 L N -0.141 121.081 121.223 -0.001 0.000 2.083 218 L HA -0.261 4.079 4.340 -0.000 0.000 0.209 218 L C 2.278 179.067 176.870 -0.136 0.000 1.083 218 L CA 1.271 56.004 54.840 -0.179 0.000 0.752 218 L CB -1.393 40.660 42.059 -0.009 0.000 0.899 218 L HN -0.123 nan 8.230 nan 0.000 0.433 219 V N 0.105 119.993 119.914 -0.045 0.000 2.252 219 V HA -0.321 3.798 4.120 -0.000 0.000 0.249 219 V C 2.402 178.471 176.094 -0.043 0.000 1.056 219 V CA 2.090 64.381 62.300 -0.015 0.000 1.022 219 V CB -0.592 31.250 31.823 0.032 0.000 0.641 219 V HN 0.488 nan 8.190 nan 0.000 0.445 220 E N -0.110 120.045 120.200 -0.075 0.000 2.051 220 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 220 E C 2.258 178.766 176.600 -0.153 0.000 0.991 220 E CA 1.576 57.923 56.400 -0.089 0.000 0.799 220 E CB -0.318 29.347 29.700 -0.058 0.000 0.748 220 E HN 0.468 nan 8.360 nan 0.000 0.449 221 V N 1.078 120.794 119.914 -0.329 0.000 2.282 221 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 221 V C 2.392 178.468 176.094 -0.031 0.000 1.057 221 V CA 2.094 64.238 62.300 -0.260 0.000 1.032 221 V CB -1.148 30.345 31.823 -0.551 0.000 0.645 221 V HN 0.442 nan 8.190 nan 0.000 0.447 222 G N -0.630 108.142 108.800 -0.047 0.000 2.440 222 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 222 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 222 G C 1.498 176.422 174.900 0.040 0.000 1.154 222 G CA 0.711 45.828 45.100 0.029 0.000 0.767 222 G HN 0.476 nan 8.290 nan 0.000 0.552 223 E N 0.361 120.566 120.200 0.008 0.000 2.106 223 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 223 E C 2.304 178.880 176.600 -0.039 0.000 0.984 223 E CA 1.155 57.553 56.400 -0.003 0.000 0.806 223 E CB -0.210 29.487 29.700 -0.005 0.000 0.750 223 E HN 0.641 nan 8.360 nan 0.000 0.458 224 E N -0.249 119.911 120.200 -0.067 0.000 2.077 224 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 224 E C 1.242 177.635 176.600 -0.346 0.000 0.989 224 E CA 1.090 57.374 56.400 -0.193 0.000 0.800 224 E CB -0.153 29.430 29.700 -0.195 0.000 0.746 224 E HN 0.283 nan 8.360 nan 0.000 0.452 225 Y N 0.030 120.287 120.300 -0.071 0.000 2.466 225 Y HA 0.261 4.811 4.550 -0.000 0.000 0.272 225 Y C -0.068 175.812 175.900 -0.033 0.000 1.169 225 Y CA 0.204 58.263 58.100 -0.070 0.000 1.285 225 Y CB 0.383 38.770 38.460 -0.122 0.000 1.078 225 Y HN -0.126 nan 8.280 nan 0.000 0.523 226 K N 0.429 120.861 120.400 0.053 0.000 3.096 226 K HA -0.199 4.121 4.320 -0.000 0.000 0.266 226 K C -0.901 175.750 176.600 0.085 0.000 1.043 226 K CA 0.249 56.564 56.287 0.047 0.000 0.758 226 K CB -2.061 30.448 32.500 0.015 0.000 1.260 226 K HN 0.300 nan 8.250 nan 0.000 0.481 227 L N 1.182 122.467 121.223 0.102 0.000 2.395 227 L HA 0.167 4.507 4.340 -0.000 0.000 0.269 227 L C 1.223 178.153 176.870 0.099 0.000 1.133 227 L CA -0.901 54.003 54.840 0.107 0.000 0.812 227 L CB 0.592 42.717 42.059 0.111 0.000 1.125 227 L HN 0.137 nan 8.230 nan 0.000 0.452 228 Q N 1.593 121.453 119.800 0.099 0.000 2.428 228 Q HA -0.026 4.314 4.340 -0.000 0.000 0.276 228 Q C 0.658 176.733 176.000 0.124 0.000 1.059 228 Q CA 0.090 55.955 55.803 0.103 0.000 0.923 228 Q CB 0.388 29.178 28.738 0.085 0.000 1.283 228 Q HN 0.484 nan 8.270 nan 0.000 0.447 229 N N 1.682 120.473 118.700 0.152 0.000 2.149 229 N HA -0.197 4.543 4.740 -0.000 0.000 0.188 229 N C 1.417 177.064 175.510 0.228 0.000 1.019 229 N CA 1.180 54.355 53.050 0.208 0.000 0.857 229 N CB -0.031 38.600 38.487 0.239 0.000 0.997 229 N HN 0.557 nan 8.380 nan 0.000 0.426 230 E N 0.544 120.809 120.200 0.107 0.000 2.114 230 E HA -0.155 4.195 4.350 -0.000 0.000 0.199 230 E C 1.506 178.167 176.600 0.101 0.000 1.008 230 E CA 1.812 58.249 56.400 0.063 0.000 0.810 230 E CB -0.590 29.129 29.700 0.031 0.000 0.739 230 E HN 0.322 nan 8.360 nan 0.000 0.456 231 T N 1.321 115.935 114.554 0.099 0.000 2.759 231 T HA -0.144 4.206 4.350 -0.000 0.000 0.269 231 T C 1.788 176.506 174.700 0.031 0.000 1.042 231 T CA 1.155 63.299 62.100 0.074 0.000 1.140 231 T CB -0.319 68.606 68.868 0.095 0.000 0.864 231 T HN 0.169 nan 8.240 nan 0.000 0.455 232 L N 0.086 121.352 121.223 0.072 0.000 1.994 232 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 232 L C 2.523 179.362 176.870 -0.053 0.000 1.071 232 L CA 2.018 56.867 54.840 0.015 0.000 0.745 232 L CB -0.446 41.637 42.059 0.040 0.000 0.892 232 L HN 0.348 nan 8.230 nan 0.000 0.431 233 H N -0.305 118.731 119.070 -0.055 0.000 2.290 233 H HA -0.202 4.354 4.556 -0.000 0.000 0.298 233 H C 2.233 177.464 175.328 -0.162 0.000 1.087 233 H CA 1.953 57.955 56.048 -0.076 0.000 1.291 233 H CB -0.396 29.339 29.762 -0.045 0.000 1.369 233 H HN 0.232 nan 8.280 nan 0.000 0.492 234 L N -0.185 120.977 121.223 -0.102 0.000 1.990 234 L HA -0.286 4.054 4.340 -0.000 0.000 0.213 234 L C 2.753 179.120 176.870 -0.837 0.000 1.072 234 L CA 1.271 55.839 54.840 -0.453 0.000 0.755 234 L CB -0.668 41.132 42.059 -0.431 0.000 0.889 234 L HN 0.380 nan 8.230 nan 0.000 0.432 235 A N -0.457 122.037 122.820 -0.543 0.000 1.908 235 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 235 A C 2.317 179.779 177.584 -0.202 0.000 1.181 235 A CA 1.909 53.718 52.037 -0.380 0.000 0.627 235 A CB -0.925 17.988 19.000 -0.144 0.000 0.818 235 A HN 0.218 nan 8.150 nan 0.000 0.445 236 V N 1.467 121.293 119.914 -0.146 0.000 2.332 236 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 236 V C 2.543 178.620 176.094 -0.029 0.000 1.055 236 V CA 2.203 64.464 62.300 -0.065 0.000 1.038 236 V CB -1.057 30.721 31.823 -0.074 0.000 0.651 236 V HN 0.783 nan 8.190 nan 0.000 0.450 237 N N -0.290 118.366 118.700 -0.074 0.000 2.120 237 N HA -0.218 4.522 4.740 -0.000 0.000 0.188 237 N C 1.956 177.542 175.510 0.126 0.000 1.024 237 N CA 1.849 54.905 53.050 0.010 0.000 0.852 237 N CB -0.170 38.309 38.487 -0.013 0.000 1.003 237 N HN 0.503 nan 8.380 nan 0.000 0.424 238 Y N 1.357 121.642 120.300 -0.025 0.000 2.200 238 Y HA -0.023 4.526 4.550 -0.000 0.000 0.290 238 Y C 2.508 178.404 175.900 -0.008 0.000 1.137 238 Y CA 0.283 58.359 58.100 -0.039 0.000 1.163 238 Y CB -0.888 37.523 38.460 -0.082 0.000 0.988 238 Y HN 0.035 nan 8.280 nan 0.000 0.518 239 I N 0.002 120.655 120.570 0.138 0.000 2.179 239 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 239 I C 2.014 178.177 176.117 0.077 0.000 1.088 239 I CA 1.651 63.003 61.300 0.086 0.000 1.357 239 I CB -0.367 37.667 38.000 0.057 0.000 1.051 239 I HN 0.076 nan 8.210 nan 0.000 0.409 240 D N 0.662 121.101 120.400 0.066 0.000 2.144 240 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 240 D C 2.377 178.588 176.300 -0.148 0.000 0.984 240 D CA 1.162 55.169 54.000 0.011 0.000 0.834 240 D CB -0.179 40.713 40.800 0.155 0.000 0.955 240 D HN 0.294 nan 8.370 nan 0.000 0.465 241 R N -0.528 119.959 120.500 -0.023 0.000 2.090 241 R HA -0.041 4.299 4.340 -0.000 0.000 0.228 241 R C 2.209 178.457 176.300 -0.087 0.000 1.110 241 R CA 0.494 56.565 56.100 -0.049 0.000 0.973 241 R CB -0.363 29.947 30.300 0.017 0.000 0.869 241 R HN 0.158 nan 8.270 nan 0.000 0.440 242 F N 1.343 121.199 119.950 -0.156 0.000 2.102 242 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 242 F C 1.670 177.337 175.800 -0.222 0.000 1.105 242 F CA 1.407 59.312 58.000 -0.158 0.000 1.239 242 F CB -0.013 38.918 39.000 -0.114 0.000 0.991 242 F HN -0.118 nan 8.300 nan 0.000 0.474 243 L N -0.659 120.473 121.223 -0.151 0.000 2.465 243 L HA -0.131 4.209 4.340 -0.000 0.000 0.224 243 L C 2.278 178.712 176.870 -0.725 0.000 1.145 243 L CA 0.582 55.187 54.840 -0.393 0.000 0.834 243 L CB -0.823 41.032 42.059 -0.340 0.000 0.944 243 L HN 0.082 nan 8.230 nan 0.000 0.451 244 S N -0.100 115.181 115.700 -0.699 0.000 2.382 244 S HA -0.125 4.345 4.470 -0.000 0.000 0.228 244 S C 1.959 176.427 174.600 -0.219 0.000 1.027 244 S CA 1.713 59.680 58.200 -0.388 0.000 0.991 244 S CB -0.011 63.058 63.200 -0.219 0.000 0.823 244 S HN 0.623 nan 8.310 nan 0.000 0.469 245 S N -0.733 114.798 115.700 -0.281 0.000 2.578 245 S HA 0.400 4.870 4.470 -0.000 0.000 0.228 245 S C 0.211 174.647 174.600 -0.274 0.000 1.022 245 S CA -0.325 57.734 58.200 -0.235 0.000 0.967 245 S CB 0.291 63.359 63.200 -0.220 0.000 0.914 245 S HN 0.149 nan 8.310 nan 0.000 0.515 246 M N 2.183 121.560 119.600 -0.372 0.000 2.190 246 M HA 0.465 4.944 4.480 -0.000 0.000 0.312 246 M C -0.624 175.578 176.300 -0.164 0.000 0.990 246 M CA -0.366 54.720 55.300 -0.356 0.000 0.927 246 M CB 1.280 33.421 32.600 -0.765 0.000 1.571 246 M HN -0.076 nan 8.290 nan 0.000 0.427 247 S N 2.359 118.011 115.700 -0.080 0.000 2.516 247 S HA 0.441 4.911 4.470 -0.000 0.000 0.282 247 S C -0.114 174.502 174.600 0.027 0.000 1.286 247 S CA -0.316 57.878 58.200 -0.010 0.000 1.066 247 S CB 0.191 63.389 63.200 -0.005 0.000 0.884 247 S HN 0.466 nan 8.310 nan 0.000 0.491 248 V N 5.938 125.888 119.914 0.060 0.000 2.588 248 V HA 0.397 4.517 4.120 -0.000 0.000 0.304 248 V C 0.006 176.137 176.094 0.063 0.000 1.042 248 V CA -0.819 61.530 62.300 0.081 0.000 0.877 248 V CB 1.712 33.611 31.823 0.128 0.000 0.996 248 V HN 0.724 nan 8.190 nan 0.000 0.425 249 L N 4.443 125.697 121.223 0.052 0.000 2.453 249 L HA 0.386 4.726 4.340 -0.000 0.000 0.261 249 L C 2.068 178.966 176.870 0.047 0.000 1.179 249 L CA -0.351 54.515 54.840 0.043 0.000 0.813 249 L CB 0.639 42.721 42.059 0.037 0.000 1.110 249 L HN 0.837 nan 8.230 nan 0.000 0.466 250 R N 1.410 121.934 120.500 0.039 0.000 2.117 250 R HA -0.133 4.207 4.340 -0.000 0.000 0.243 250 R C 1.417 177.740 176.300 0.039 0.000 1.143 250 R CA 1.677 57.798 56.100 0.035 0.000 0.968 250 R CB -0.750 29.563 30.300 0.022 0.000 0.863 250 R HN 0.825 nan 8.270 nan 0.000 0.444 251 G N 0.445 109.272 108.800 0.045 0.000 2.848 251 G HA2 -0.050 3.910 3.960 -0.000 0.000 0.208 251 G HA3 -0.050 3.910 3.960 -0.000 0.000 0.208 251 G C 1.094 176.083 174.900 0.149 0.000 1.152 251 G CA -0.114 45.025 45.100 0.064 0.000 0.789 251 G HN 0.137 nan 8.290 nan 0.000 0.531 252 K N -0.059 120.404 120.400 0.106 0.000 2.374 252 K HA 0.330 4.649 4.320 -0.000 0.000 0.202 252 K C 1.891 178.490 176.600 -0.003 0.000 1.040 252 K CA -0.400 55.928 56.287 0.067 0.000 1.085 252 K CB 0.227 32.747 32.500 0.033 0.000 0.873 252 K HN 0.268 nan 8.250 nan 0.000 0.539 253 L N 1.021 122.266 121.223 0.036 0.000 2.056 253 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 253 L C 2.414 179.277 176.870 -0.011 0.000 1.078 253 L CA 1.597 56.447 54.840 0.017 0.000 0.749 253 L CB -0.018 42.065 42.059 0.040 0.000 0.901 253 L HN 0.285 nan 8.230 nan 0.000 0.433 254 Q N -0.497 119.315 119.800 0.019 0.000 2.224 254 Q HA -0.241 4.099 4.340 -0.000 0.000 0.203 254 Q C 2.176 178.144 176.000 -0.052 0.000 0.970 254 Q CA 1.060 56.862 55.803 -0.001 0.000 0.865 254 Q CB 0.050 28.770 28.738 -0.031 0.000 0.922 254 Q HN 0.432 nan 8.270 nan 0.000 0.445 255 L N -0.143 120.854 121.223 -0.376 0.000 2.046 255 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 255 L C 2.085 178.734 176.870 -0.367 0.000 1.077 255 L CA 1.370 55.784 54.840 -0.709 0.000 0.747 255 L CB -0.535 40.831 42.059 -1.154 0.000 0.896 255 L HN 0.075 nan 8.230 nan 0.000 0.432 256 V N 0.070 119.806 119.914 -0.297 0.000 2.255 256 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 256 V C 2.611 178.568 176.094 -0.228 0.000 1.051 256 V CA 1.961 64.050 62.300 -0.352 0.000 1.018 256 V CB -1.773 29.849 31.823 -0.334 0.000 0.641 256 V HN 0.625 nan 8.190 nan 0.000 0.445 257 G N -0.809 107.948 108.800 -0.071 0.000 2.432 257 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.219 257 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.219 257 G C 1.666 176.624 174.900 0.097 0.000 1.135 257 G CA 1.533 46.670 45.100 0.063 0.000 0.767 257 G HN 0.496 nan 8.290 nan 0.000 0.550 258 T N 1.503 116.110 114.554 0.088 0.000 2.770 258 T HA 0.113 4.463 4.350 -0.000 0.000 0.263 258 T C 2.854 177.428 174.700 -0.210 0.000 1.039 258 T CA 1.298 63.446 62.100 0.079 0.000 1.142 258 T CB -0.365 68.599 68.868 0.160 0.000 0.868 258 T HN 0.340 nan 8.240 nan 0.000 0.435 259 A N 1.478 124.162 122.820 -0.228 0.000 1.933 259 A HA 0.139 4.459 4.320 -0.000 0.000 0.218 259 A C 2.589 180.030 177.584 -0.238 0.000 1.175 259 A CA 1.821 53.693 52.037 -0.275 0.000 0.628 259 A CB -1.005 17.832 19.000 -0.271 0.000 0.814 259 A HN 0.503 nan 8.150 nan 0.000 0.444 260 A N -1.391 121.329 122.820 -0.167 0.000 1.930 260 A HA -0.046 4.274 4.320 -0.000 0.000 0.217 260 A C 2.120 179.705 177.584 0.002 0.000 1.175 260 A CA 2.064 54.088 52.037 -0.021 0.000 0.627 260 A CB -0.395 18.613 19.000 0.014 0.000 0.815 260 A HN 0.484 nan 8.150 nan 0.000 0.443 261 M N -0.936 118.605 119.600 -0.098 0.000 2.254 261 M HA 0.057 4.537 4.480 -0.000 0.000 0.265 261 M C 1.788 177.944 176.300 -0.241 0.000 1.066 261 M CA 1.020 56.273 55.300 -0.079 0.000 1.123 261 M CB -0.569 32.049 32.600 0.030 0.000 1.388 261 M HN 0.362 nan 8.290 nan 0.000 0.425 262 L N -0.199 120.618 121.223 -0.677 0.000 1.994 262 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 262 L C 2.026 178.778 176.870 -0.197 0.000 1.071 262 L CA 1.952 56.340 54.840 -0.754 0.000 0.745 262 L CB -0.924 40.634 42.059 -0.835 0.000 0.892 262 L HN 0.370 nan 8.230 nan 0.000 0.431 263 L N -0.568 120.589 121.223 -0.111 0.000 2.012 263 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 263 L C 2.691 179.686 176.870 0.208 0.000 1.073 263 L CA 1.352 56.206 54.840 0.024 0.000 0.748 263 L CB -0.942 41.087 42.059 -0.050 0.000 0.891 263 L HN 0.411 nan 8.230 nan 0.000 0.431 264 A N -0.703 122.281 122.820 0.275 0.000 1.908 264 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 264 A C 2.496 180.212 177.584 0.220 0.000 1.181 264 A CA 2.221 54.410 52.037 0.252 0.000 0.627 264 A CB -0.668 18.333 19.000 0.002 0.000 0.818 264 A HN 0.405 nan 8.150 nan 0.000 0.445 265 S N -0.182 115.619 115.700 0.167 0.000 2.356 265 S HA -0.169 4.301 4.470 -0.000 0.000 0.223 265 S C 1.949 176.643 174.600 0.157 0.000 1.032 265 S CA 1.649 59.955 58.200 0.176 0.000 1.005 265 S CB -0.287 63.061 63.200 0.247 0.000 0.867 265 S HN 0.633 nan 8.310 nan 0.000 0.449 266 K N 0.193 120.683 120.400 0.150 0.000 2.074 266 K HA -0.141 4.179 4.320 -0.000 0.000 0.209 266 K C 1.884 178.575 176.600 0.152 0.000 1.048 266 K CA 1.602 57.967 56.287 0.129 0.000 0.926 266 K CB -0.332 32.233 32.500 0.108 0.000 0.713 266 K HN 0.321 nan 8.250 nan 0.000 0.444 267 F N 1.654 121.646 119.950 0.070 0.000 2.113 267 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 267 F C 2.286 178.116 175.800 0.051 0.000 1.103 267 F CA 1.637 59.681 58.000 0.072 0.000 1.248 267 F CB 0.119 39.194 39.000 0.125 0.000 0.999 267 F HN -0.063 nan 8.300 nan 0.000 0.475 268 E N -0.087 120.189 120.200 0.126 0.000 2.340 268 E HA 0.044 4.394 4.350 -0.000 0.000 0.198 268 E C 0.208 176.802 176.600 -0.010 0.000 0.961 268 E CA 0.150 56.566 56.400 0.027 0.000 0.905 268 E CB -0.029 29.769 29.700 0.163 0.000 0.884 268 E HN 0.202 nan 8.360 nan 0.000 0.491 269 E N 0.307 120.522 120.200 0.024 0.000 2.313 269 E HA 0.129 4.479 4.350 -0.000 0.000 0.272 269 E C 1.275 177.835 176.600 -0.067 0.000 1.038 269 E CA -0.201 56.208 56.400 0.015 0.000 0.863 269 E CB 1.205 30.951 29.700 0.076 0.000 1.060 269 E HN 0.164 nan 8.360 nan 0.000 0.402 270 I N 0.949 121.445 120.570 -0.123 0.000 2.179 270 I HA -0.252 3.917 4.170 -0.000 0.000 0.242 270 I C 0.341 176.140 176.117 -0.530 0.000 1.088 270 I CA 1.400 62.487 61.300 -0.355 0.000 1.357 270 I CB -0.100 37.636 38.000 -0.441 0.000 1.051 270 I HN 0.368 nan 8.210 nan 0.000 0.409 271 Y N 1.177 121.495 120.300 0.030 0.000 2.686 271 Y HA 0.405 4.955 4.550 -0.000 0.000 0.331 271 Y C -2.386 173.546 175.900 0.053 0.000 0.996 271 Y CA -3.167 54.956 58.100 0.037 0.000 1.293 271 Y CB -0.102 38.378 38.460 0.034 0.000 1.092 271 Y HN -0.067 nan 8.280 nan 0.000 0.524 272 P HA 0.191 nan 4.420 nan 0.000 0.271 272 P C -2.410 174.978 177.300 0.146 0.000 1.216 272 P CA -1.181 62.014 63.100 0.158 0.000 0.776 272 P CB 0.432 32.222 31.700 0.149 0.000 0.881 273 P HA 0.112 nan 4.420 nan 0.000 0.271 273 P C -0.286 177.042 177.300 0.047 0.000 1.233 273 P CA -0.089 62.953 63.100 -0.097 0.000 0.789 273 P CB 0.507 31.789 31.700 -0.696 0.000 0.951 274 E N -0.423 119.785 120.200 0.014 0.000 2.318 274 E HA 0.095 4.445 4.350 -0.000 0.000 0.265 274 E C 1.105 177.830 176.600 0.208 0.000 1.069 274 E CA -0.742 55.724 56.400 0.110 0.000 0.893 274 E CB 0.554 30.298 29.700 0.072 0.000 1.076 274 E HN 0.042 nan 8.360 nan 0.000 0.414 275 V N 1.505 121.548 119.914 0.215 0.000 2.332 275 V HA -0.321 3.798 4.120 -0.000 0.000 0.248 275 V C 2.103 178.328 176.094 0.217 0.000 1.055 275 V CA 2.453 64.896 62.300 0.238 0.000 1.038 275 V CB -0.916 30.988 31.823 0.135 0.000 0.651 275 V HN 0.851 nan 8.190 nan 0.000 0.450 276 A N -0.243 122.666 122.820 0.149 0.000 1.940 276 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 276 A C 2.200 179.879 177.584 0.158 0.000 1.176 276 A CA 1.870 53.988 52.037 0.136 0.000 0.631 276 A CB -0.433 18.623 19.000 0.093 0.000 0.814 276 A HN 0.664 nan 8.150 nan 0.000 0.446 277 E N -1.234 119.027 120.200 0.102 0.000 2.106 277 E HA -0.145 4.204 4.350 -0.000 0.000 0.192 277 E C 1.673 178.271 176.600 -0.003 0.000 0.984 277 E CA 1.029 57.466 56.400 0.061 0.000 0.806 277 E CB -0.298 29.326 29.700 -0.126 0.000 0.750 277 E HN 0.692 nan 8.360 nan 0.000 0.458 278 F N 0.922 120.884 119.950 0.021 0.000 2.146 278 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 278 F C 2.433 178.323 175.800 0.150 0.000 1.096 278 F CA 0.789 58.813 58.000 0.040 0.000 1.275 278 F CB -0.620 38.386 39.000 0.009 0.000 1.008 278 F HN -0.164 nan 8.300 nan 0.000 0.480 279 V N -0.645 119.461 119.914 0.321 0.000 2.392 279 V HA -0.341 3.778 4.120 -0.000 0.000 0.249 279 V C 2.080 178.323 176.094 0.249 0.000 1.059 279 V CA 2.065 64.523 62.300 0.264 0.000 1.051 279 V CB -1.049 30.899 31.823 0.207 0.000 0.658 279 V HN 0.483 nan 8.190 nan 0.000 0.455 280 Y N 2.015 122.404 120.300 0.147 0.000 2.242 280 Y HA -0.196 4.354 4.550 -0.000 0.000 0.291 280 Y C 2.138 178.143 175.900 0.175 0.000 1.137 280 Y CA 1.943 60.123 58.100 0.134 0.000 1.181 280 Y CB -0.339 38.189 38.460 0.113 0.000 0.989 280 Y HN 0.394 nan 8.280 nan 0.000 0.527 281 I N -0.800 119.784 120.570 0.022 0.000 2.830 281 I HA -0.050 4.120 4.170 -0.000 0.000 0.263 281 I C 2.042 178.309 176.117 0.250 0.000 1.230 281 I CA 1.550 62.857 61.300 0.011 0.000 1.480 281 I CB -1.203 36.917 38.000 0.200 0.000 1.095 281 I HN 0.292 nan 8.210 nan 0.000 0.455 282 T N -2.863 111.839 114.554 0.247 0.000 3.129 282 T HA 0.038 4.388 4.350 -0.000 0.000 0.251 282 T C 0.925 175.611 174.700 -0.023 0.000 1.117 282 T CA 0.392 62.584 62.100 0.152 0.000 1.034 282 T CB -0.566 68.424 68.868 0.204 0.000 0.968 282 T HN 0.456 nan 8.240 nan 0.000 0.526 283 D N 1.598 121.961 120.400 -0.063 0.000 2.800 283 D HA -0.161 4.479 4.640 -0.000 0.000 0.232 283 D C -0.262 176.007 176.300 -0.051 0.000 1.137 283 D CA 1.083 55.028 54.000 -0.093 0.000 0.718 283 D CB -1.996 38.745 40.800 -0.098 0.000 1.084 283 D HN 0.542 nan 8.370 nan 0.000 0.432 284 D N -2.020 118.376 120.400 -0.007 0.000 2.911 284 D HA -0.197 4.443 4.640 -0.000 0.000 0.227 284 D C 1.178 177.418 176.300 -0.100 0.000 1.164 284 D CA 1.408 55.405 54.000 -0.005 0.000 0.782 284 D CB -1.390 39.422 40.800 0.019 0.000 1.094 284 D HN 0.504 nan 8.370 nan 0.000 0.425 285 T N -1.428 112.997 114.554 -0.214 0.000 2.746 285 T HA -0.157 4.193 4.350 -0.000 0.000 0.267 285 T C 0.798 175.100 174.700 -0.664 0.000 1.039 285 T CA 1.316 63.119 62.100 -0.496 0.000 1.142 285 T CB 0.008 68.457 68.868 -0.698 0.000 0.866 285 T HN 0.299 nan 8.240 nan 0.000 0.444 286 Y N 0.624 120.927 120.300 0.006 0.000 2.598 286 Y HA 0.496 5.045 4.550 -0.000 0.000 0.340 286 Y C 0.798 176.717 175.900 0.031 0.000 1.038 286 Y CA -1.823 56.286 58.100 0.014 0.000 1.100 286 Y CB 0.678 39.145 38.460 0.011 0.000 1.281 286 Y HN -0.086 nan 8.280 nan 0.000 0.488 287 T N -2.574 112.097 114.554 0.195 0.000 2.816 287 T HA 0.223 4.573 4.350 -0.000 0.000 0.282 287 T C 1.089 175.863 174.700 0.123 0.000 0.993 287 T CA -0.672 61.503 62.100 0.125 0.000 0.994 287 T CB 1.253 70.172 68.868 0.085 0.000 1.025 287 T HN 0.786 nan 8.240 nan 0.000 0.529 288 K N 0.432 120.890 120.400 0.097 0.000 2.026 288 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 288 K C 2.183 178.817 176.600 0.056 0.000 1.048 288 K CA 1.290 57.627 56.287 0.083 0.000 0.929 288 K CB -0.232 32.313 32.500 0.076 0.000 0.713 288 K HN 0.465 nan 8.250 nan 0.000 0.439 289 K N 0.964 121.391 120.400 0.046 0.000 2.059 289 K HA -0.193 4.127 4.320 -0.000 0.000 0.212 289 K C 2.191 178.799 176.600 0.014 0.000 1.050 289 K CA 1.948 58.251 56.287 0.026 0.000 0.927 289 K CB -0.140 32.374 32.500 0.023 0.000 0.714 289 K HN 0.312 nan 8.250 nan 0.000 0.447 290 Q N -0.532 119.285 119.800 0.028 0.000 2.046 290 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 290 Q C 2.053 178.026 176.000 -0.046 0.000 0.975 290 Q CA 1.499 57.303 55.803 0.002 0.000 0.836 290 Q CB -0.069 28.697 28.738 0.047 0.000 0.896 290 Q HN 0.089 nan 8.270 nan 0.000 0.428 291 V N 1.317 121.218 119.914 -0.021 0.000 2.287 291 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 291 V C 2.175 178.229 176.094 -0.066 0.000 1.053 291 V CA 1.649 63.915 62.300 -0.057 0.000 1.027 291 V CB -0.516 31.313 31.823 0.010 0.000 0.646 291 V HN 0.352 nan 8.190 nan 0.000 0.447 292 L N -0.851 120.357 121.223 -0.026 0.000 2.156 292 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 292 L C 2.745 179.607 176.870 -0.014 0.000 1.095 292 L CA 1.246 56.077 54.840 -0.016 0.000 0.770 292 L CB -0.569 41.495 42.059 0.009 0.000 0.914 292 L HN 0.231 nan 8.230 nan 0.000 0.439 293 R N -0.502 119.980 120.500 -0.029 0.000 2.092 293 R HA -0.158 4.182 4.340 -0.000 0.000 0.231 293 R C 2.194 178.478 176.300 -0.027 0.000 1.119 293 R CA 1.340 57.415 56.100 -0.041 0.000 0.970 293 R CB -0.291 29.977 30.300 -0.054 0.000 0.864 293 R HN 0.211 nan 8.270 nan 0.000 0.440 294 M N 1.225 120.782 119.600 -0.072 0.000 2.254 294 M HA -0.116 4.364 4.480 -0.000 0.000 0.265 294 M C 1.955 178.174 176.300 -0.134 0.000 1.066 294 M CA 1.595 56.823 55.300 -0.120 0.000 1.123 294 M CB -0.126 32.349 32.600 -0.209 0.000 1.388 294 M HN 0.046 nan 8.290 nan 0.000 0.425 295 E N -1.107 119.024 120.200 -0.115 0.000 2.085 295 E HA -0.311 4.039 4.350 -0.000 0.000 0.194 295 E C 2.092 178.627 176.600 -0.109 0.000 0.994 295 E CA 1.493 57.814 56.400 -0.132 0.000 0.801 295 E CB -0.426 29.212 29.700 -0.103 0.000 0.743 295 E HN 0.687 nan 8.360 nan 0.000 0.453 296 H N 0.354 119.348 119.070 -0.128 0.000 2.389 296 H HA -0.119 4.437 4.556 -0.000 0.000 0.299 296 H C 2.184 177.452 175.328 -0.099 0.000 1.081 296 H CA 1.375 57.359 56.048 -0.105 0.000 1.345 296 H CB 0.062 29.795 29.762 -0.048 0.000 1.393 296 H HN 0.264 nan 8.280 nan 0.000 0.520 297 L N 0.477 121.776 121.223 0.127 0.000 2.072 297 L HA -0.077 4.263 4.340 -0.000 0.000 0.205 297 L C 2.565 179.499 176.870 0.106 0.000 1.079 297 L CA 0.977 55.896 54.840 0.132 0.000 0.752 297 L CB -0.730 41.421 42.059 0.155 0.000 0.906 297 L HN 0.037 nan 8.230 nan 0.000 0.436 298 V N -0.327 119.579 119.914 -0.014 0.000 2.407 298 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 298 V C 2.538 178.520 176.094 -0.186 0.000 1.055 298 V CA 1.955 64.222 62.300 -0.055 0.000 1.049 298 V CB -0.605 31.042 31.823 -0.294 0.000 0.662 298 V HN 0.407 nan 8.190 nan 0.000 0.455 299 L N -0.599 120.409 121.223 -0.360 0.000 2.056 299 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 299 L C 2.592 179.142 176.870 -0.534 0.000 1.078 299 L CA 1.637 56.069 54.840 -0.681 0.000 0.749 299 L CB -0.553 40.859 42.059 -1.078 0.000 0.901 299 L HN 0.271 nan 8.230 nan 0.000 0.433 300 K N 0.042 120.248 120.400 -0.323 0.000 1.978 300 K HA -0.198 4.122 4.320 -0.000 0.000 0.214 300 K C 2.026 178.575 176.600 -0.086 0.000 1.049 300 K CA 1.921 58.123 56.287 -0.141 0.000 0.939 300 K CB -0.212 32.257 32.500 -0.052 0.000 0.721 300 K HN 0.034 nan 8.250 nan 0.000 0.441 301 V N 1.794 121.679 119.914 -0.050 0.000 2.332 301 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 301 V C 2.090 178.135 176.094 -0.082 0.000 1.055 301 V CA 1.667 63.922 62.300 -0.075 0.000 1.038 301 V CB -0.379 31.372 31.823 -0.120 0.000 0.651 301 V HN 0.341 nan 8.190 nan 0.000 0.450 302 L N 0.763 121.930 121.223 -0.093 0.000 2.599 302 L HA 0.042 4.382 4.340 -0.000 0.000 0.230 302 L C 1.395 178.204 176.870 -0.102 0.000 1.141 302 L CA 0.832 55.599 54.840 -0.122 0.000 0.877 302 L CB -1.196 40.733 42.059 -0.217 0.000 1.009 302 L HN 0.695 nan 8.230 nan 0.000 0.447 303 T N -3.528 110.983 114.554 -0.072 0.000 3.852 303 T HA -0.338 4.012 4.350 -0.000 0.000 0.361 303 T C 0.399 175.190 174.700 0.152 0.000 0.759 303 T CA 0.710 62.833 62.100 0.039 0.000 1.899 303 T CB -2.730 66.159 68.868 0.034 0.000 1.822 303 T HN 0.390 nan 8.240 nan 0.000 0.778 304 F N -1.321 118.553 119.950 -0.126 0.000 3.048 304 F HA -0.168 4.359 4.527 -0.000 0.000 0.287 304 F C 0.635 176.347 175.800 -0.146 0.000 0.796 304 F CA 1.291 59.208 58.000 -0.138 0.000 1.111 304 F CB -1.372 37.572 39.000 -0.094 0.000 1.320 304 F HN 0.509 nan 8.300 nan 0.000 0.430 305 D N 1.730 122.105 120.400 -0.040 0.000 2.468 305 D HA 0.351 4.991 4.640 -0.000 0.000 0.218 305 D C 1.104 177.298 176.300 -0.176 0.000 1.155 305 D CA -0.045 53.919 54.000 -0.060 0.000 0.924 305 D CB 0.584 41.366 40.800 -0.031 0.000 1.029 305 D HN 0.312 nan 8.370 nan 0.000 0.515 306 L N 0.497 121.568 121.223 -0.253 0.000 2.672 306 L HA 0.198 4.538 4.340 -0.000 0.000 0.236 306 L C 1.364 177.932 176.870 -0.504 0.000 1.092 306 L CA 0.080 54.637 54.840 -0.471 0.000 0.887 306 L CB 0.401 42.082 42.059 -0.630 0.000 1.168 306 L HN 0.177 nan 8.230 nan 0.000 0.502 307 A N 1.534 124.131 122.820 -0.372 0.000 3.051 307 A HA 0.535 4.855 4.320 -0.000 0.000 0.257 307 A C 0.654 178.212 177.584 -0.045 0.000 1.785 307 A CA -0.042 51.882 52.037 -0.188 0.000 1.420 307 A CB -0.780 18.301 19.000 0.134 0.000 1.063 307 A HN 0.210 nan 8.150 nan 0.000 0.630 308 A N 2.008 124.805 122.820 -0.040 0.000 2.309 308 A HA 0.684 5.004 4.320 -0.000 0.000 0.298 308 A C -2.559 175.025 177.584 -0.001 0.000 1.165 308 A CA -1.654 50.384 52.037 0.001 0.000 0.821 308 A CB 0.166 19.198 19.000 0.052 0.000 1.102 308 A HN 0.425 nan 8.150 nan 0.000 0.500 309 P HA 0.297 nan 4.420 nan 0.000 0.269 309 P C -0.006 177.334 177.300 0.066 0.000 1.209 309 P CA 0.248 63.348 63.100 0.001 0.000 0.776 309 P CB 0.887 32.630 31.700 0.073 0.000 0.876 310 T N -2.528 112.059 114.554 0.054 0.000 2.883 310 T HA 0.272 4.622 4.350 -0.000 0.000 0.296 310 T C 0.887 175.652 174.700 0.108 0.000 1.117 310 T CA -0.739 61.410 62.100 0.082 0.000 1.006 310 T CB 0.585 69.474 68.868 0.034 0.000 1.191 310 T HN -0.050 nan 8.240 nan 0.000 0.508 311 V N 1.493 121.475 119.914 0.113 0.000 2.380 311 V HA -0.188 3.932 4.120 -0.000 0.000 0.251 311 V C 2.757 178.776 176.094 -0.125 0.000 1.063 311 V CA 2.529 64.866 62.300 0.061 0.000 1.055 311 V CB -1.338 30.547 31.823 0.103 0.000 0.657 311 V HN 0.980 nan 8.190 nan 0.000 0.455 312 N N 0.110 118.583 118.700 -0.379 0.000 2.018 312 N HA -0.256 4.484 4.740 -0.000 0.000 0.196 312 N C 1.925 177.240 175.510 -0.325 0.000 1.043 312 N CA 2.114 54.901 53.050 -0.438 0.000 0.856 312 N CB -0.235 37.897 38.487 -0.593 0.000 1.042 312 N HN 0.563 nan 8.380 nan 0.000 0.423 313 Q N -1.305 118.321 119.800 -0.290 0.000 2.152 313 Q HA -0.173 4.167 4.340 -0.000 0.000 0.206 313 Q C 1.811 177.498 176.000 -0.520 0.000 0.985 313 Q CA 1.551 57.133 55.803 -0.369 0.000 0.863 313 Q CB -0.230 28.274 28.738 -0.389 0.000 0.904 313 Q HN 0.447 nan 8.270 nan 0.000 0.422 314 F N 0.204 119.923 119.950 -0.386 0.000 2.163 314 F HA -0.134 4.393 4.527 -0.000 0.000 0.297 314 F C 2.036 177.205 175.800 -1.052 0.000 1.094 314 F CA 0.841 58.447 58.000 -0.657 0.000 1.290 314 F CB -0.275 38.380 39.000 -0.573 0.000 1.017 314 F HN 0.014 nan 8.300 nan 0.000 0.483 315 L N -0.172 120.671 121.223 -0.633 0.000 2.042 315 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 315 L C 2.720 178.869 176.870 -1.202 0.000 1.076 315 L CA 1.994 56.327 54.840 -0.845 0.000 0.749 315 L CB -1.122 40.538 42.059 -0.665 0.000 0.893 315 L HN 0.324 nan 8.230 nan 0.000 0.432 316 T N -3.345 110.719 114.554 -0.816 0.000 2.788 316 T HA -0.250 4.099 4.350 -0.000 0.000 0.268 316 T C 1.732 176.253 174.700 -0.299 0.000 1.044 316 T CA 1.208 62.996 62.100 -0.521 0.000 1.139 316 T CB -0.343 68.386 68.868 -0.230 0.000 0.867 316 T HN 0.387 nan 8.240 nan 0.000 0.454 317 Q N -0.112 119.502 119.800 -0.311 0.000 2.050 317 Q HA -0.104 4.235 4.340 -0.000 0.000 0.202 317 Q C 2.288 178.310 176.000 0.038 0.000 0.980 317 Q CA 1.633 57.351 55.803 -0.141 0.000 0.840 317 Q CB -0.386 28.278 28.738 -0.124 0.000 0.898 317 Q HN 0.587 nan 8.270 nan 0.000 0.424 318 Y N -0.299 119.865 120.300 -0.227 0.000 2.165 318 Y HA -0.196 4.354 4.550 -0.000 0.000 0.286 318 Y C 2.101 177.790 175.900 -0.352 0.000 1.155 318 Y CA 0.367 58.250 58.100 -0.362 0.000 1.164 318 Y CB -0.928 37.217 38.460 -0.526 0.000 0.978 318 Y HN 0.102 nan 8.280 nan 0.000 0.513 319 F N -0.221 119.589 119.950 -0.233 0.000 2.236 319 F HA -0.216 4.311 4.527 -0.000 0.000 0.302 319 F C 2.184 178.012 175.800 0.046 0.000 1.073 319 F CA 0.551 58.488 58.000 -0.105 0.000 1.336 319 F CB -1.546 37.452 39.000 -0.004 0.000 1.040 319 F HN 0.070 nan 8.300 nan 0.000 0.507 320 L N -1.198 120.174 121.223 0.249 0.000 2.362 320 L HA -0.180 4.160 4.340 -0.000 0.000 0.219 320 L C 2.146 179.083 176.870 0.112 0.000 1.134 320 L CA 0.876 55.819 54.840 0.171 0.000 0.807 320 L CB -0.664 41.477 42.059 0.136 0.000 0.927 320 L HN 0.260 nan 8.230 nan 0.000 0.447 321 H N 0.093 119.218 119.070 0.092 0.000 2.551 321 H HA 0.051 4.607 4.556 -0.000 0.000 0.266 321 H C 0.300 175.731 175.328 0.171 0.000 0.977 321 H CA -0.108 55.995 56.048 0.091 0.000 1.163 321 H CB 0.211 29.990 29.762 0.029 0.000 1.381 321 H HN 0.512 nan 8.280 nan 0.000 0.581 322 Q N 2.446 122.449 119.800 0.337 0.000 2.286 322 Q HA 0.055 4.395 4.340 -0.000 0.000 0.267 322 Q C -0.065 176.023 176.000 0.146 0.000 1.028 322 Q CA -0.134 55.844 55.803 0.292 0.000 0.901 322 Q CB 0.373 29.299 28.738 0.314 0.000 1.183 322 Q HN 0.350 nan 8.270 nan 0.000 0.392 323 Q N 2.999 122.864 119.800 0.109 0.000 2.465 323 Q HA 0.404 4.744 4.340 -0.000 0.000 0.237 323 Q C -2.322 173.703 176.000 0.041 0.000 1.051 323 Q CA -1.707 54.130 55.803 0.057 0.000 0.874 323 Q CB 0.359 29.125 28.738 0.046 0.000 1.207 323 Q HN 0.444 nan 8.270 nan 0.000 0.508 324 P HA 0.420 nan 4.420 nan 0.000 0.314 324 P C -0.898 176.423 177.300 0.035 0.000 1.306 324 P CA -0.827 62.291 63.100 0.031 0.000 0.782 324 P CB 0.624 32.333 31.700 0.015 0.000 1.337 325 A N 1.342 124.180 122.820 0.029 0.000 2.505 325 A HA 0.122 4.442 4.320 -0.000 0.000 0.271 325 A C 0.418 177.993 177.584 -0.016 0.000 1.112 325 A CA 0.052 52.101 52.037 0.019 0.000 0.781 325 A CB -1.280 17.730 19.000 0.017 0.000 1.059 325 A HN 0.507 nan 8.150 nan 0.000 0.508 326 N N 2.392 121.075 118.700 -0.028 0.000 2.444 326 N HA 0.168 4.908 4.740 -0.000 0.000 0.262 326 N C 0.704 176.137 175.510 -0.129 0.000 0.974 326 N CA -0.548 52.461 53.050 -0.069 0.000 0.933 326 N CB 1.214 39.673 38.487 -0.046 0.000 1.137 326 N HN 0.507 nan 8.380 nan 0.000 0.498 327 C N 3.081 122.269 119.300 -0.187 0.000 2.440 327 C HA -0.002 4.458 4.460 -0.000 0.000 0.278 327 C C 2.271 177.106 174.990 -0.257 0.000 1.295 327 C CA 0.489 59.349 59.018 -0.263 0.000 1.738 327 C CB -0.300 27.166 27.740 -0.458 0.000 1.987 327 C HN 0.723 nan 8.230 nan 0.000 0.492 328 K N 0.594 120.842 120.400 -0.255 0.000 2.097 328 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 328 K C 1.935 178.536 176.600 0.001 0.000 1.050 328 K CA 1.036 57.273 56.287 -0.082 0.000 0.938 328 K CB -0.364 32.100 32.500 -0.060 0.000 0.718 328 K HN 0.347 nan 8.250 nan 0.000 0.442 329 V N 2.195 122.089 119.914 -0.034 0.000 2.287 329 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 329 V C 2.107 178.208 176.094 0.013 0.000 1.053 329 V CA 1.834 64.138 62.300 0.007 0.000 1.027 329 V CB -0.418 31.407 31.823 0.004 0.000 0.646 329 V HN 0.346 nan 8.190 nan 0.000 0.447 330 E N -0.151 119.936 120.200 -0.189 0.000 2.072 330 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 330 E C 2.434 179.059 176.600 0.042 0.000 0.985 330 E CA 1.486 57.577 56.400 -0.515 0.000 0.801 330 E CB -0.205 28.992 29.700 -0.838 0.000 0.750 330 E HN 0.506 nan 8.360 nan 0.000 0.452 331 S N 1.036 116.840 115.700 0.173 0.000 2.382 331 S HA -0.134 4.335 4.470 -0.000 0.000 0.228 331 S C 1.892 176.676 174.600 0.307 0.000 1.027 331 S CA 0.652 59.082 58.200 0.384 0.000 0.991 331 S CB -0.132 63.370 63.200 0.504 0.000 0.823 331 S HN 0.116 nan 8.310 nan 0.000 0.469 332 L N 1.790 123.135 121.223 0.204 0.000 2.072 332 L HA 0.118 4.458 4.340 -0.000 0.000 0.205 332 L C 2.371 179.327 176.870 0.143 0.000 1.079 332 L CA 1.650 56.587 54.840 0.161 0.000 0.752 332 L CB -1.083 41.045 42.059 0.114 0.000 0.906 332 L HN 0.234 nan 8.230 nan 0.000 0.436 333 A N -0.680 122.276 122.820 0.226 0.000 1.917 333 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 333 A C 2.236 179.953 177.584 0.221 0.000 1.182 333 A CA 2.272 54.493 52.037 0.306 0.000 0.633 333 A CB -0.555 18.838 19.000 0.655 0.000 0.819 333 A HN 0.461 nan 8.150 nan 0.000 0.448 334 M N -1.844 117.929 119.600 0.289 0.000 2.086 334 M HA -0.083 4.397 4.480 -0.000 0.000 0.261 334 M C 2.160 178.395 176.300 -0.108 0.000 1.067 334 M CA 1.392 56.816 55.300 0.208 0.000 1.116 334 M CB -1.440 31.401 32.600 0.401 0.000 1.348 334 M HN 0.558 nan 8.290 nan 0.000 0.407 335 F N 1.666 121.254 119.950 -0.603 0.000 2.065 335 F HA -0.247 4.280 4.527 -0.000 0.000 0.298 335 F C 2.085 177.544 175.800 -0.568 0.000 1.112 335 F CA 1.756 59.087 58.000 -1.115 0.000 1.212 335 F CB -0.733 37.724 39.000 -0.905 0.000 0.975 335 F HN 0.040 nan 8.300 nan 0.000 0.476 336 L N -0.113 120.768 121.223 -0.571 0.000 2.083 336 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 336 L C 2.802 179.417 176.870 -0.425 0.000 1.083 336 L CA 1.290 55.770 54.840 -0.601 0.000 0.752 336 L CB -1.600 40.222 42.059 -0.396 0.000 0.899 336 L HN 0.364 nan 8.230 nan 0.000 0.433 337 G N -0.785 107.877 108.800 -0.230 0.000 2.443 337 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 337 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 337 G C 1.509 176.336 174.900 -0.123 0.000 1.131 337 G CA 0.478 45.509 45.100 -0.115 0.000 0.775 337 G HN 0.393 nan 8.290 nan 0.000 0.547 338 E N -0.296 119.792 120.200 -0.187 0.000 2.158 338 E HA 0.098 4.448 4.350 -0.000 0.000 0.191 338 E C 2.461 178.865 176.600 -0.327 0.000 0.982 338 E CA -0.018 56.252 56.400 -0.218 0.000 0.823 338 E CB -0.099 29.533 29.700 -0.112 0.000 0.766 338 E HN 0.388 nan 8.360 nan 0.000 0.468 339 L N 0.834 121.768 121.223 -0.481 0.000 2.131 339 L HA -0.177 4.162 4.340 -0.000 0.000 0.210 339 L C 2.567 179.180 176.870 -0.429 0.000 1.092 339 L CA 1.341 55.891 54.840 -0.483 0.000 0.759 339 L CB -0.441 41.238 42.059 -0.634 0.000 0.903 339 L HN 0.236 nan 8.230 nan 0.000 0.435 340 S N -0.338 115.039 115.700 -0.538 0.000 2.447 340 S HA -0.092 4.378 4.470 -0.000 0.000 0.233 340 S C 1.845 176.257 174.600 -0.313 0.000 1.006 340 S CA 0.571 58.309 58.200 -0.771 0.000 0.957 340 S CB -0.456 62.221 63.200 -0.872 0.000 0.773 340 S HN 0.407 nan 8.310 nan 0.000 0.507 341 L N 0.601 121.684 121.223 -0.233 0.000 2.201 341 L HA 0.036 4.376 4.340 -0.000 0.000 0.212 341 L C 2.352 179.194 176.870 -0.047 0.000 1.105 341 L CA 0.688 55.447 54.840 -0.135 0.000 0.775 341 L CB -0.504 41.425 42.059 -0.216 0.000 0.913 341 L HN 0.331 nan 8.230 nan 0.000 0.440 342 I N -0.597 119.939 120.570 -0.057 0.000 2.406 342 I HA -0.110 4.060 4.170 -0.000 0.000 0.249 342 I C 0.309 176.479 176.117 0.088 0.000 1.122 342 I CA 1.094 62.395 61.300 0.002 0.000 1.431 342 I CB -0.426 37.533 38.000 -0.068 0.000 1.087 342 I HN 0.188 nan 8.210 nan 0.000 0.424 343 D N 1.717 122.205 120.400 0.146 0.000 2.485 343 D HA 0.337 4.977 4.640 -0.000 0.000 0.229 343 D C 1.165 177.585 176.300 0.201 0.000 1.101 343 D CA 0.007 54.134 54.000 0.212 0.000 0.906 343 D CB 1.792 42.772 40.800 0.300 0.000 1.019 343 D HN 0.026 nan 8.370 nan 0.000 0.516 344 A N 2.216 125.097 122.820 0.102 0.000 1.972 344 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 344 A C 1.052 178.618 177.584 -0.030 0.000 1.169 344 A CA 1.079 53.143 52.037 0.045 0.000 0.635 344 A CB 0.048 19.039 19.000 -0.015 0.000 0.810 344 A HN 0.366 nan 8.150 nan 0.000 0.446 345 D N -1.104 119.266 120.400 -0.050 0.000 2.373 345 D HA 0.363 5.003 4.640 -0.000 0.000 0.227 345 D C -1.974 174.248 176.300 -0.130 0.000 1.091 345 D CA -2.146 51.788 54.000 -0.110 0.000 0.840 345 D CB 1.551 42.292 40.800 -0.099 0.000 1.060 345 D HN 0.092 nan 8.370 nan 0.000 0.502 346 P HA 0.047 nan 4.420 nan 0.000 0.264 346 P C 0.604 177.687 177.300 -0.362 0.000 1.259 346 P CA 0.120 62.994 63.100 -0.378 0.000 0.841 346 P CB 0.164 31.608 31.700 -0.427 0.000 1.232 347 Y N -0.439 119.891 120.300 0.051 0.000 2.516 347 Y HA 0.008 4.557 4.550 -0.000 0.000 0.291 347 Y C 2.085 178.005 175.900 0.033 0.000 1.131 347 Y CA 0.295 58.471 58.100 0.127 0.000 1.281 347 Y CB -1.011 37.516 38.460 0.112 0.000 1.013 347 Y HN -0.167 nan 8.280 nan 0.000 0.554 348 L N 0.364 121.621 121.223 0.055 0.000 2.265 348 L HA -0.192 4.147 4.340 -0.000 0.000 0.215 348 L C 2.010 178.821 176.870 -0.099 0.000 1.117 348 L CA 1.488 56.331 54.840 0.006 0.000 0.782 348 L CB -0.658 41.393 42.059 -0.014 0.000 0.914 348 L HN 0.085 nan 8.230 nan 0.000 0.441 349 K N -1.699 118.527 120.400 -0.289 0.000 2.209 349 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 349 K C -0.306 175.996 176.600 -0.497 0.000 1.048 349 K CA 0.858 56.844 56.287 -0.502 0.000 0.940 349 K CB -0.023 31.979 32.500 -0.829 0.000 0.729 349 K HN 0.142 nan 8.250 nan 0.000 0.451 350 Y N 0.055 120.353 120.300 -0.003 0.000 2.446 350 Y HA 0.323 4.873 4.550 -0.000 0.000 0.338 350 Y C 0.236 176.129 175.900 -0.012 0.000 1.055 350 Y CA -1.277 56.812 58.100 -0.018 0.000 1.101 350 Y CB 0.817 39.278 38.460 0.003 0.000 1.221 350 Y HN -0.221 nan 8.280 nan 0.000 0.460 351 L N 4.270 125.565 121.223 0.120 0.000 2.436 351 L HA 0.180 4.520 4.340 -0.000 0.000 0.265 351 L C -1.387 175.488 176.870 0.009 0.000 1.168 351 L CA -1.585 53.280 54.840 0.041 0.000 0.815 351 L CB 0.589 42.646 42.059 -0.003 0.000 1.109 351 L HN 0.456 nan 8.230 nan 0.000 0.462 352 P HA -0.231 nan 4.420 nan 0.000 0.218 352 P C 1.492 178.690 177.300 -0.170 0.000 1.154 352 P CA 1.698 64.800 63.100 0.002 0.000 0.872 352 P CB 0.088 31.868 31.700 0.133 0.000 0.790 353 S N -1.835 113.555 115.700 -0.517 0.000 2.402 353 S HA -0.077 4.393 4.470 -0.000 0.000 0.229 353 S C 1.965 176.538 174.600 -0.045 0.000 1.021 353 S CA 1.092 58.898 58.200 -0.657 0.000 0.974 353 S CB -1.529 61.130 63.200 -0.900 0.000 0.800 353 S HN -0.023 nan 8.310 nan 0.000 0.484 354 V N 2.247 122.078 119.914 -0.139 0.000 2.346 354 V HA -0.012 4.107 4.120 -0.000 0.000 0.244 354 V C 2.416 178.381 176.094 -0.214 0.000 1.037 354 V CA 1.377 63.505 62.300 -0.286 0.000 1.029 354 V CB -0.672 30.950 31.823 -0.337 0.000 0.663 354 V HN 0.467 nan 8.190 nan 0.000 0.454 355 I N 0.711 121.208 120.570 -0.122 0.000 2.264 355 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 355 I C 2.638 178.728 176.117 -0.044 0.000 1.111 355 I CA 1.617 62.857 61.300 -0.099 0.000 1.382 355 I CB -0.588 37.392 38.000 -0.035 0.000 1.060 355 I HN 0.315 nan 8.210 nan 0.000 0.418 356 A N 0.976 123.815 122.820 0.032 0.000 1.898 356 A HA -0.055 4.264 4.320 -0.000 0.000 0.216 356 A C 2.461 180.260 177.584 0.359 0.000 1.181 356 A CA 1.630 53.759 52.037 0.153 0.000 0.620 356 A CB -1.313 17.729 19.000 0.071 0.000 0.819 356 A HN 0.438 nan 8.150 nan 0.000 0.442 357 G N -0.213 108.762 108.800 0.291 0.000 2.446 357 G HA2 -0.061 3.898 3.960 -0.000 0.000 0.217 357 G HA3 -0.061 3.898 3.960 -0.000 0.000 0.217 357 G C 1.774 176.501 174.900 -0.288 0.000 1.168 357 G CA 1.680 46.654 45.100 -0.209 0.000 0.771 357 G HN 0.792 nan 8.290 nan 0.000 0.551 358 A N 1.175 123.852 122.820 -0.239 0.000 1.877 358 A HA 0.255 4.574 4.320 -0.000 0.000 0.216 358 A C 2.856 180.442 177.584 0.003 0.000 1.186 358 A CA 2.447 54.379 52.037 -0.176 0.000 0.620 358 A CB -0.930 17.941 19.000 -0.216 0.000 0.822 358 A HN 0.881 nan 8.150 nan 0.000 0.443 359 A N -1.326 121.519 122.820 0.040 0.000 1.902 359 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 359 A C 2.054 179.784 177.584 0.243 0.000 1.181 359 A CA 1.752 53.839 52.037 0.084 0.000 0.623 359 A CB -0.678 18.355 19.000 0.056 0.000 0.818 359 A HN 0.647 nan 8.150 nan 0.000 0.443 360 F N 0.092 120.173 119.950 0.218 0.000 2.060 360 F HA -0.092 4.435 4.527 -0.000 0.000 0.295 360 F C 2.196 178.185 175.800 0.316 0.000 1.120 360 F CA 1.977 60.194 58.000 0.361 0.000 1.205 360 F CB -1.006 38.337 39.000 0.571 0.000 0.986 360 F HN 0.500 nan 8.300 nan 0.000 0.470 361 H N -0.147 119.010 119.070 0.144 0.000 2.289 361 H HA -0.244 4.312 4.556 -0.000 0.000 0.294 361 H C 2.132 177.467 175.328 0.012 0.000 1.095 361 H CA 2.663 58.727 56.048 0.026 0.000 1.256 361 H CB -0.714 29.035 29.762 -0.021 0.000 1.359 361 H HN 0.298 nan 8.280 nan 0.000 0.487 362 L N 0.349 121.570 121.223 -0.003 0.000 2.083 362 L HA -0.040 4.300 4.340 -0.000 0.000 0.209 362 L C 2.475 179.362 176.870 0.029 0.000 1.083 362 L CA 1.957 56.809 54.840 0.021 0.000 0.752 362 L CB -1.334 40.785 42.059 0.101 0.000 0.899 362 L HN 0.487 nan 8.230 nan 0.000 0.433 363 A N -1.217 121.610 122.820 0.012 0.000 1.929 363 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 363 A C 2.198 179.763 177.584 -0.031 0.000 1.176 363 A CA 1.612 53.669 52.037 0.033 0.000 0.628 363 A CB -0.757 18.311 19.000 0.113 0.000 0.816 363 A HN 0.414 nan 8.150 nan 0.000 0.444 364 L N -1.844 119.284 121.223 -0.158 0.000 2.005 364 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 364 L C 2.303 179.094 176.870 -0.132 0.000 1.072 364 L CA 2.136 56.848 54.840 -0.213 0.000 0.744 364 L CB -0.932 40.884 42.059 -0.405 0.000 0.895 364 L HN 0.500 nan 8.230 nan 0.000 0.433 365 Y N 0.101 120.215 120.300 -0.309 0.000 2.151 365 Y HA -0.304 4.245 4.550 -0.000 0.000 0.284 365 Y C 2.473 178.313 175.900 -0.099 0.000 1.166 365 Y CA 2.390 60.346 58.100 -0.241 0.000 1.163 365 Y CB -0.675 37.563 38.460 -0.370 0.000 0.974 365 Y HN 0.241 nan 8.280 nan 0.000 0.511 366 T N -1.086 113.461 114.554 -0.012 0.000 2.821 366 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 366 T C 1.956 176.625 174.700 -0.051 0.000 1.046 366 T CA 1.650 63.757 62.100 0.011 0.000 1.139 366 T CB -0.518 68.469 68.868 0.198 0.000 0.871 366 T HN 0.184 nan 8.240 nan 0.000 0.454 367 V N 1.290 121.174 119.914 -0.050 0.000 2.825 367 V HA 0.036 4.156 4.120 -0.000 0.000 0.246 367 V C 2.505 178.551 176.094 -0.079 0.000 1.068 367 V CA 1.715 63.989 62.300 -0.045 0.000 1.088 367 V CB -0.077 31.732 31.823 -0.024 0.000 0.733 367 V HN 0.723 nan 8.190 nan 0.000 0.468 368 T N -5.126 109.360 114.554 -0.113 0.000 2.993 368 T HA 0.349 4.699 4.350 -0.000 0.000 0.260 368 T C 1.538 176.152 174.700 -0.142 0.000 0.939 368 T CA 1.145 63.183 62.100 -0.103 0.000 0.886 368 T CB 1.081 69.904 68.868 -0.074 0.000 1.209 368 T HN 0.850 nan 8.240 nan 0.000 0.518 369 G N 1.682 110.334 108.800 -0.247 0.000 2.205 369 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.261 369 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.261 369 G C 0.005 174.843 174.900 -0.103 0.000 0.980 369 G CA 0.367 45.262 45.100 -0.342 0.000 0.632 369 G HN 0.769 nan 8.290 nan 0.000 0.533 370 Q N 0.254 120.031 119.800 -0.037 0.000 2.396 370 Q HA 0.661 5.001 4.340 -0.000 0.000 0.221 370 Q C 0.124 176.188 176.000 0.108 0.000 1.025 370 Q CA 0.270 56.097 55.803 0.041 0.000 0.946 370 Q CB 0.957 29.697 28.738 0.003 0.000 1.224 370 Q HN 0.247 nan 8.270 nan 0.000 0.539 371 S N -0.657 115.133 115.700 0.149 0.000 2.677 371 S HA 0.252 4.722 4.470 -0.000 0.000 0.304 371 S C -1.249 173.548 174.600 0.329 0.000 1.108 371 S CA -0.831 57.536 58.200 0.279 0.000 0.944 371 S CB 0.719 64.139 63.200 0.366 0.000 1.127 371 S HN 0.615 nan 8.310 nan 0.000 0.511 372 W N 4.817 126.332 121.300 0.359 0.000 2.568 372 W HA -0.044 4.616 4.660 -0.000 0.000 0.341 372 W C -2.597 173.986 176.519 0.106 0.000 1.009 372 W CA -0.539 56.915 57.345 0.182 0.000 1.098 372 W CB 0.125 29.645 29.460 0.101 0.000 1.095 372 W HN 0.313 nan 8.180 nan 0.000 0.566 373 P HA 0.038 nan 4.420 nan 0.000 0.278 373 P C 0.348 177.451 177.300 -0.327 0.000 1.238 373 P CA 0.113 63.099 63.100 -0.190 0.000 0.794 373 P CB 1.116 32.770 31.700 -0.078 0.000 0.955 374 E N 1.674 121.784 120.200 -0.150 0.000 2.136 374 E HA -0.236 4.114 4.350 -0.000 0.000 0.202 374 E C 1.866 178.377 176.600 -0.149 0.000 1.019 374 E CA 2.477 58.806 56.400 -0.119 0.000 0.819 374 E CB -0.774 28.900 29.700 -0.043 0.000 0.739 374 E HN 0.549 nan 8.360 nan 0.000 0.458 375 S N -0.545 115.091 115.700 -0.107 0.000 2.399 375 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 375 S C 2.096 176.551 174.600 -0.243 0.000 1.022 375 S CA 1.107 59.283 58.200 -0.040 0.000 0.983 375 S CB -0.419 62.892 63.200 0.185 0.000 0.803 375 S HN 0.267 nan 8.310 nan 0.000 0.480 376 L N 0.468 121.364 121.223 -0.545 0.000 2.131 376 L HA 0.149 4.489 4.340 -0.000 0.000 0.206 376 L C 2.531 179.009 176.870 -0.653 0.000 1.087 376 L CA 0.724 55.030 54.840 -0.890 0.000 0.767 376 L CB -0.486 40.699 42.059 -1.457 0.000 0.917 376 L HN 0.280 nan 8.230 nan 0.000 0.441 377 I N -0.138 120.097 120.570 -0.559 0.000 2.194 377 I HA -0.372 3.797 4.170 -0.000 0.000 0.246 377 I C 2.823 178.889 176.117 -0.085 0.000 1.093 377 I CA 1.465 62.681 61.300 -0.140 0.000 1.355 377 I CB -0.263 37.709 38.000 -0.047 0.000 1.046 377 I HN 0.240 nan 8.210 nan 0.000 0.413 378 R N 1.201 121.625 120.500 -0.126 0.000 2.062 378 R HA -0.198 4.142 4.340 -0.000 0.000 0.231 378 R C 2.409 178.653 176.300 -0.094 0.000 1.136 378 R CA 1.622 57.676 56.100 -0.077 0.000 0.948 378 R CB -0.176 30.093 30.300 -0.052 0.000 0.845 378 R HN 0.167 nan 8.270 nan 0.000 0.430 379 K N -0.323 119.979 120.400 -0.163 0.000 2.063 379 K HA -0.155 4.165 4.320 -0.000 0.000 0.208 379 K C 1.760 178.252 176.600 -0.180 0.000 1.048 379 K CA 2.124 58.292 56.287 -0.198 0.000 0.928 379 K CB -0.125 32.177 32.500 -0.329 0.000 0.713 379 K HN 0.421 nan 8.250 nan 0.000 0.442 380 T N -4.055 110.385 114.554 -0.190 0.000 3.044 380 T HA 0.177 4.526 4.350 -0.000 0.000 0.255 380 T C 1.428 175.923 174.700 -0.341 0.000 1.073 380 T CA 0.732 62.705 62.100 -0.212 0.000 1.125 380 T CB 0.174 68.923 68.868 -0.198 0.000 0.908 380 T HN 0.430 nan 8.240 nan 0.000 0.480 381 G N 0.728 109.444 108.800 -0.140 0.000 2.159 381 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.256 381 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.256 381 G C -0.342 174.626 174.900 0.113 0.000 0.977 381 G CA 0.176 45.250 45.100 -0.043 0.000 0.652 381 G HN 0.599 nan 8.290 nan 0.000 0.531 382 Y N 1.810 122.218 120.300 0.180 0.000 2.331 382 Y HA 0.591 5.141 4.550 -0.000 0.000 0.338 382 Y C 1.160 177.232 175.900 0.288 0.000 0.976 382 Y CA -1.069 57.139 58.100 0.181 0.000 1.137 382 Y CB 1.041 39.587 38.460 0.143 0.000 1.172 382 Y HN 0.299 nan 8.280 nan 0.000 0.478 383 T N -0.420 114.311 114.554 0.296 0.000 2.899 383 T HA 0.208 4.558 4.350 -0.000 0.000 0.284 383 T C 1.130 175.880 174.700 0.083 0.000 1.004 383 T CA -0.769 61.462 62.100 0.218 0.000 1.043 383 T CB 1.118 70.052 68.868 0.110 0.000 1.013 383 T HN 0.536 nan 8.240 nan 0.000 0.518 384 L N 0.583 121.859 121.223 0.087 0.000 2.079 384 L HA -0.022 4.317 4.340 -0.000 0.000 0.210 384 L C 2.561 179.315 176.870 -0.194 0.000 1.081 384 L CA 1.912 56.666 54.840 -0.144 0.000 0.752 384 L CB -1.112 40.895 42.059 -0.086 0.000 0.896 384 L HN 0.909 nan 8.230 nan 0.000 0.433 385 E N -0.424 119.717 120.200 -0.099 0.000 2.058 385 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 385 E C 2.377 178.904 176.600 -0.122 0.000 0.997 385 E CA 1.617 57.959 56.400 -0.097 0.000 0.801 385 E CB -0.364 29.308 29.700 -0.046 0.000 0.746 385 E HN 0.683 nan 8.360 nan 0.000 0.450 386 S N -0.520 115.115 115.700 -0.108 0.000 2.447 386 S HA -0.069 4.401 4.470 -0.000 0.000 0.233 386 S C 1.860 176.309 174.600 -0.252 0.000 1.006 386 S CA 0.771 58.892 58.200 -0.132 0.000 0.957 386 S CB -0.334 62.825 63.200 -0.068 0.000 0.773 386 S HN 0.307 nan 8.310 nan 0.000 0.507 387 L N 0.619 121.642 121.223 -0.334 0.000 2.558 387 L HA 0.223 4.563 4.340 -0.000 0.000 0.225 387 L C 2.564 179.228 176.870 -0.344 0.000 1.128 387 L CA 0.327 54.906 54.840 -0.436 0.000 0.868 387 L CB -0.317 41.378 42.059 -0.607 0.000 1.006 387 L HN 0.314 nan 8.230 nan 0.000 0.454 388 K N 1.196 121.442 120.400 -0.256 0.000 2.009 388 K HA -0.173 4.147 4.320 -0.000 0.000 0.210 388 K C -0.468 176.037 176.600 -0.159 0.000 1.049 388 K CA 1.579 57.748 56.287 -0.197 0.000 0.929 388 K CB -0.681 31.732 32.500 -0.145 0.000 0.714 388 K HN 0.155 nan 8.250 nan 0.000 0.440 389 P HA -0.175 nan 4.420 nan 0.000 0.215 389 P C 1.602 178.805 177.300 -0.163 0.000 1.157 389 P CA 1.129 64.188 63.100 -0.068 0.000 0.868 389 P CB -0.115 31.606 31.700 0.035 0.000 0.788 390 C N -1.099 117.920 119.300 -0.467 0.000 2.425 390 C HA -0.062 4.397 4.460 -0.000 0.000 0.277 390 C C 2.459 177.255 174.990 -0.323 0.000 1.280 390 C CA 0.508 59.045 59.018 -0.803 0.000 1.744 390 C CB -2.002 25.079 27.740 -1.098 0.000 1.989 390 C HN 0.098 nan 8.230 nan 0.000 0.491 391 L N 0.634 121.706 121.223 -0.252 0.000 2.156 391 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 391 L C 2.253 179.109 176.870 -0.023 0.000 1.095 391 L CA 1.913 56.673 54.840 -0.134 0.000 0.770 391 L CB -0.776 41.168 42.059 -0.193 0.000 0.914 391 L HN 0.210 nan 8.230 nan 0.000 0.439 392 M N -0.814 118.766 119.600 -0.033 0.000 2.067 392 M HA -0.170 4.310 4.480 -0.000 0.000 0.260 392 M C 1.965 178.313 176.300 0.079 0.000 1.069 392 M CA 1.412 56.736 55.300 0.040 0.000 1.117 392 M CB -1.492 31.114 32.600 0.010 0.000 1.334 392 M HN 0.200 nan 8.290 nan 0.000 0.407 393 D N 0.415 120.838 120.400 0.038 0.000 2.103 393 D HA -0.162 4.478 4.640 -0.000 0.000 0.190 393 D C 2.131 178.539 176.300 0.180 0.000 0.997 393 D CA 1.188 55.224 54.000 0.060 0.000 0.833 393 D CB -0.414 40.375 40.800 -0.018 0.000 0.961 393 D HN 0.175 nan 8.370 nan 0.000 0.447 394 L N 0.297 121.652 121.223 0.220 0.000 2.131 394 L HA -0.170 4.169 4.340 -0.000 0.000 0.210 394 L C 2.206 179.209 176.870 0.223 0.000 1.092 394 L CA 1.571 56.537 54.840 0.210 0.000 0.759 394 L CB -0.543 41.557 42.059 0.068 0.000 0.903 394 L HN 0.116 nan 8.230 nan 0.000 0.435 395 H N -1.161 117.983 119.070 0.123 0.000 2.321 395 H HA -0.148 4.408 4.556 -0.000 0.000 0.300 395 H C 2.143 177.560 175.328 0.147 0.000 1.087 395 H CA 1.847 57.992 56.048 0.162 0.000 1.319 395 H CB 0.077 29.899 29.762 0.100 0.000 1.379 395 H HN 0.296 nan 8.280 nan 0.000 0.501 396 Q N -0.166 119.638 119.800 0.007 0.000 2.045 396 Q HA -0.137 4.203 4.340 -0.000 0.000 0.206 396 Q C 2.446 178.473 176.000 0.045 0.000 0.991 396 Q CA 2.125 57.907 55.803 -0.036 0.000 0.851 396 Q CB -1.036 27.708 28.738 0.011 0.000 0.911 396 Q HN 0.518 nan 8.270 nan 0.000 0.418 397 T N 0.958 115.590 114.554 0.130 0.000 2.759 397 T HA -0.180 4.170 4.350 -0.000 0.000 0.269 397 T C 1.549 176.337 174.700 0.146 0.000 1.042 397 T CA 1.408 63.597 62.100 0.148 0.000 1.140 397 T CB -0.398 68.588 68.868 0.197 0.000 0.864 397 T HN 0.261 nan 8.240 nan 0.000 0.455 398 Y N 1.660 121.958 120.300 -0.005 0.000 2.133 398 Y HA 0.009 4.559 4.550 -0.000 0.000 0.287 398 Y C 2.057 177.978 175.900 0.036 0.000 1.134 398 Y CA 0.625 58.736 58.100 0.018 0.000 1.133 398 Y CB -0.922 37.583 38.460 0.075 0.000 0.987 398 Y HN 0.158 nan 8.280 nan 0.000 0.502 399 L N -0.081 121.120 121.223 -0.037 0.000 2.042 399 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 399 L C 2.155 179.007 176.870 -0.029 0.000 1.076 399 L CA 1.902 56.658 54.840 -0.141 0.000 0.749 399 L CB -0.414 41.505 42.059 -0.233 0.000 0.893 399 L HN 0.082 nan 8.230 nan 0.000 0.432 400 K N -0.476 119.940 120.400 0.027 0.000 2.444 400 K HA 0.112 4.432 4.320 -0.000 0.000 0.193 400 K C 2.043 178.721 176.600 0.130 0.000 1.024 400 K CA 0.485 56.812 56.287 0.067 0.000 1.077 400 K CB 0.056 32.599 32.500 0.071 0.000 0.833 400 K HN 0.213 nan 8.250 nan 0.000 0.517 401 A N 2.639 125.549 122.820 0.150 0.000 1.927 401 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 401 A C -0.558 177.135 177.584 0.183 0.000 1.185 401 A CA 1.484 53.626 52.037 0.175 0.000 0.639 401 A CB -1.349 17.800 19.000 0.248 0.000 0.820 401 A HN 0.177 nan 8.150 nan 0.000 0.451 402 P HA -0.017 nan 4.420 nan 0.000 0.233 402 P C 0.941 178.308 177.300 0.111 0.000 1.167 402 P CA 0.960 64.136 63.100 0.126 0.000 0.770 402 P CB 0.103 31.858 31.700 0.092 0.000 0.837 403 Q N -2.266 117.602 119.800 0.112 0.000 2.408 403 Q HA 0.022 4.362 4.340 -0.000 0.000 0.205 403 Q C 0.829 176.894 176.000 0.108 0.000 0.919 403 Q CA 0.202 56.058 55.803 0.088 0.000 0.932 403 Q CB -0.599 28.174 28.738 0.058 0.000 1.058 403 Q HN 0.373 nan 8.270 nan 0.000 0.517 404 H N -0.446 118.655 119.070 0.053 0.000 2.815 404 H HA 0.138 4.694 4.556 -0.000 0.000 0.350 404 H C 0.865 176.224 175.328 0.051 0.000 1.080 404 H CA 0.624 56.703 56.048 0.051 0.000 1.433 404 H CB 1.266 31.064 29.762 0.059 0.000 1.432 404 H HN 0.209 nan 8.280 nan 0.000 0.592 405 A N 4.608 127.395 122.820 -0.054 0.000 1.940 405 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 405 A C 0.937 178.645 177.584 0.206 0.000 1.176 405 A CA 1.210 53.275 52.037 0.048 0.000 0.631 405 A CB -0.073 18.893 19.000 -0.057 0.000 0.814 405 A HN 0.696 nan 8.150 nan 0.000 0.446 406 Q N -0.582 119.495 119.800 0.462 0.000 2.290 406 Q HA 0.480 4.820 4.340 -0.000 0.000 0.259 406 Q C 0.094 176.206 176.000 0.187 0.000 0.941 406 Q CA -0.041 55.931 55.803 0.281 0.000 0.912 406 Q CB 1.520 30.403 28.738 0.243 0.000 1.244 406 Q HN 0.365 nan 8.270 nan 0.000 0.441 407 Q N 0.497 120.380 119.800 0.139 0.000 2.113 407 Q HA 0.195 4.535 4.340 -0.000 0.000 0.225 407 Q C 0.575 176.645 176.000 0.118 0.000 0.786 407 Q CA 0.082 55.960 55.803 0.125 0.000 0.989 407 Q CB 0.995 29.806 28.738 0.122 0.000 1.174 407 Q HN 0.554 nan 8.270 nan 0.000 0.470 408 S N 0.965 116.730 115.700 0.109 0.000 2.399 408 S HA -0.050 4.419 4.470 -0.000 0.000 0.231 408 S C 1.934 176.612 174.600 0.130 0.000 1.022 408 S CA 0.905 59.168 58.200 0.105 0.000 0.983 408 S CB -0.013 63.242 63.200 0.093 0.000 0.803 408 S HN 0.330 nan 8.310 nan 0.000 0.480 409 I N 1.219 121.879 120.570 0.150 0.000 2.163 409 I HA -0.163 4.007 4.170 -0.000 0.000 0.240 409 I C 2.654 179.010 176.117 0.398 0.000 1.081 409 I CA 1.085 62.539 61.300 0.257 0.000 1.353 409 I CB -0.352 37.733 38.000 0.140 0.000 1.054 409 I HN 0.155 nan 8.210 nan 0.000 0.407 410 R N 0.702 121.413 120.500 0.351 0.000 2.103 410 R HA -0.195 4.145 4.340 -0.000 0.000 0.242 410 R C 2.208 178.601 176.300 0.156 0.000 1.142 410 R CA 1.418 57.690 56.100 0.286 0.000 0.960 410 R CB -0.362 30.076 30.300 0.231 0.000 0.858 410 R HN 0.403 nan 8.270 nan 0.000 0.439 411 E N 0.652 120.934 120.200 0.138 0.000 2.072 411 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 411 E C 1.810 178.456 176.600 0.076 0.000 0.985 411 E CA 0.950 57.403 56.400 0.089 0.000 0.801 411 E CB -0.170 29.576 29.700 0.076 0.000 0.750 411 E HN 0.331 nan 8.360 nan 0.000 0.452 412 K N 0.183 120.636 120.400 0.089 0.000 2.057 412 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 412 K C 1.500 178.055 176.600 -0.075 0.000 1.050 412 K CA 1.002 57.293 56.287 0.007 0.000 0.935 412 K CB -0.124 32.360 32.500 -0.026 0.000 0.715 412 K HN 0.105 nan 8.250 nan 0.000 0.439 413 Y N 0.984 121.253 120.300 -0.052 0.000 2.529 413 Y HA 0.082 4.632 4.550 -0.000 0.000 0.290 413 Y C 1.651 177.500 175.900 -0.084 0.000 1.177 413 Y CA 0.450 58.457 58.100 -0.154 0.000 1.305 413 Y CB 0.377 38.626 38.460 -0.352 0.000 1.047 413 Y HN 0.028 nan 8.280 nan 0.000 0.522 414 K N -0.121 120.310 120.400 0.051 0.000 2.243 414 K HA -0.023 4.297 4.320 -0.000 0.000 0.201 414 K C 0.303 176.926 176.600 0.039 0.000 1.051 414 K CA 0.199 56.503 56.287 0.029 0.000 0.970 414 K CB 0.023 32.536 32.500 0.023 0.000 0.755 414 K HN 0.198 nan 8.250 nan 0.000 0.465 415 N N 0.553 119.286 118.700 0.054 0.000 2.371 415 N HA -0.060 4.680 4.740 -0.000 0.000 0.243 415 N C 0.929 176.413 175.510 -0.043 0.000 1.287 415 N CA 0.219 53.274 53.050 0.008 0.000 0.911 415 N CB 1.132 39.617 38.487 -0.004 0.000 1.142 415 N HN 0.040 nan 8.380 nan 0.000 0.451 416 S N 0.065 115.704 115.700 -0.101 0.000 2.481 416 S HA -0.132 4.338 4.470 -0.000 0.000 0.231 416 S C 1.298 175.705 174.600 -0.321 0.000 0.996 416 S CA 0.739 58.848 58.200 -0.151 0.000 0.942 416 S CB -0.171 62.966 63.200 -0.104 0.000 0.768 416 S HN 0.695 nan 8.310 nan 0.000 0.520 417 K N -0.318 119.853 120.400 -0.383 0.000 2.504 417 K HA 0.038 4.358 4.320 -0.000 0.000 0.195 417 K C 0.439 176.566 176.600 -0.789 0.000 1.036 417 K CA 0.839 56.772 56.287 -0.589 0.000 0.984 417 K CB -0.371 31.769 32.500 -0.599 0.000 0.788 417 K HN 0.448 nan 8.250 nan 0.000 0.488 418 Y N 0.139 120.264 120.300 -0.292 0.000 2.612 418 Y HA 0.226 4.776 4.550 -0.000 0.000 0.250 418 Y C -0.552 175.334 175.900 -0.023 0.000 1.175 418 Y CA -0.877 57.152 58.100 -0.117 0.000 1.205 418 Y CB -0.177 38.243 38.460 -0.068 0.000 1.201 418 Y HN 0.238 nan 8.280 nan 0.000 0.532 419 H N -1.549 117.577 119.070 0.093 0.000 2.861 419 H HA -0.161 4.395 4.556 -0.000 0.000 0.289 419 H C 1.670 177.033 175.328 0.058 0.000 1.176 419 H CA 0.701 56.783 56.048 0.058 0.000 1.146 419 H CB -1.542 28.252 29.762 0.053 0.000 1.330 419 H HN 0.473 nan 8.280 nan 0.000 0.379 420 G N -0.060 108.803 108.800 0.104 0.000 2.341 420 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.292 420 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.292 420 G C 1.183 176.106 174.900 0.039 0.000 1.021 420 G CA 1.119 46.258 45.100 0.064 0.000 0.905 420 G HN 1.134 nan 8.290 nan 0.000 0.508 421 V N -1.951 117.993 119.914 0.051 0.000 2.759 421 V HA -0.045 4.075 4.120 -0.000 0.000 0.256 421 V C 2.606 178.573 176.094 -0.211 0.000 1.080 421 V CA 2.340 64.629 62.300 -0.019 0.000 1.101 421 V CB -0.425 31.424 31.823 0.043 0.000 0.698 421 V HN 1.116 nan 8.190 nan 0.000 0.477 422 S N 0.281 115.728 115.700 -0.422 0.000 2.555 422 S HA 0.118 4.588 4.470 -0.000 0.000 0.230 422 S C 1.688 176.200 174.600 -0.148 0.000 0.978 422 S CA 1.141 58.983 58.200 -0.596 0.000 0.934 422 S CB -0.608 62.171 63.200 -0.702 0.000 0.766 422 S HN 0.627 nan 8.310 nan 0.000 0.533 423 L N 0.477 121.658 121.223 -0.069 0.000 2.270 423 L HA 0.273 4.613 4.340 -0.000 0.000 0.210 423 L C 0.890 177.773 176.870 0.023 0.000 1.104 423 L CA 0.071 54.909 54.840 -0.004 0.000 0.804 423 L CB -0.527 41.535 42.059 0.004 0.000 0.937 423 L HN 0.255 nan 8.230 nan 0.000 0.450 424 L N 1.007 122.252 121.223 0.038 0.000 2.529 424 L HA -0.084 4.256 4.340 -0.000 0.000 0.287 424 L C 0.564 177.478 176.870 0.073 0.000 1.241 424 L CA 0.337 55.217 54.840 0.068 0.000 0.857 424 L CB -0.166 41.958 42.059 0.107 0.000 1.113 424 L HN 0.258 nan 8.230 nan 0.000 0.504 425 N N 3.515 122.235 118.700 0.033 0.000 2.458 425 N HA 0.235 4.975 4.740 -0.000 0.000 0.270 425 N C -2.143 173.324 175.510 -0.072 0.000 1.102 425 N CA -1.232 51.804 53.050 -0.024 0.000 0.967 425 N CB 1.110 39.584 38.487 -0.021 0.000 1.078 425 N HN 0.376 nan 8.380 nan 0.000 0.471 426 P HA 0.079 nan 4.420 nan 0.000 0.269 426 P C -2.643 174.600 177.300 -0.095 0.000 1.211 426 P CA -0.791 62.010 63.100 -0.498 0.000 0.781 426 P CB -0.433 30.686 31.700 -0.967 0.000 0.877 427 P HA 0.143 nan 4.420 nan 0.000 0.280 427 P C 0.548 177.986 177.300 0.230 0.000 1.244 427 P CA 0.005 63.189 63.100 0.140 0.000 0.784 427 P CB 0.853 32.679 31.700 0.210 0.000 0.913 428 E N 0.284 120.571 120.200 0.146 0.000 2.208 428 E HA -0.036 4.313 4.350 -0.000 0.000 0.193 428 E C 0.774 177.519 176.600 0.240 0.000 0.988 428 E CA 1.231 57.718 56.400 0.145 0.000 0.828 428 E CB -0.026 29.717 29.700 0.071 0.000 0.763 428 E HN 0.468 nan 8.360 nan 0.000 0.478 429 T N -0.828 113.840 114.554 0.190 0.000 2.912 429 T HA 0.421 4.771 4.350 -0.000 0.000 0.299 429 T C 0.486 175.201 174.700 0.024 0.000 1.052 429 T CA -0.633 61.543 62.100 0.126 0.000 0.996 429 T CB 0.930 69.854 68.868 0.093 0.000 1.070 429 T HN -0.094 nan 8.240 nan 0.000 0.465 430 L N 2.926 124.068 121.223 -0.134 0.000 2.463 430 L HA 0.297 4.637 4.340 -0.000 0.000 0.219 430 L C 0.859 177.586 176.870 -0.239 0.000 1.088 430 L CA 0.113 54.785 54.840 -0.280 0.000 0.849 430 L CB -0.312 41.514 42.059 -0.387 0.000 1.012 430 L HN 0.819 nan 8.230 nan 0.000 0.468 431 N N 0.765 119.411 118.700 -0.089 0.000 2.714 431 N HA -0.183 4.556 4.740 -0.000 0.000 0.252 431 N C -0.734 174.718 175.510 -0.097 0.000 1.014 431 N CA 0.569 53.587 53.050 -0.054 0.000 0.735 431 N CB -0.834 37.665 38.487 0.020 0.000 0.924 431 N HN 0.203 nan 8.380 nan 0.000 0.540 432 L N 0.000 121.154 121.223 -0.115 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.769 54.840 -0.119 0.000 0.813 432 L CB 0.000 41.958 42.059 -0.168 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502