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 2uue_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 0.000 176.060 176.094 -0.057 0.000 1.182 175 V CA 0.000 62.312 62.300 0.020 0.000 1.235 175 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 176 P HA -0.020 nan 4.420 nan 0.000 0.281 176 P C 0.622 177.883 177.300 -0.065 0.000 1.349 176 P CA 0.913 64.084 63.100 0.118 0.000 0.742 176 P CB -0.107 31.792 31.700 0.332 0.000 1.202 177 D N -1.969 118.299 120.400 -0.221 0.000 2.264 177 D HA -0.129 4.510 4.640 -0.001 0.000 0.208 177 D C 0.798 176.785 176.300 -0.522 0.000 0.966 177 D CA 1.182 54.932 54.000 -0.417 0.000 0.864 177 D CB -0.069 40.349 40.800 -0.637 0.000 0.933 177 D HN 0.341 nan 8.370 nan 0.000 0.499 178 Y N -2.393 117.827 120.300 -0.134 0.000 2.527 178 Y HA 0.220 4.770 4.550 -0.001 0.000 0.247 178 Y C 1.637 177.517 175.900 -0.034 0.000 1.138 178 Y CA -0.298 57.745 58.100 -0.094 0.000 1.228 178 Y CB 0.201 38.583 38.460 -0.129 0.000 1.252 178 Y HN 0.056 nan 8.280 nan 0.000 0.531 179 H N 0.193 119.357 119.070 0.157 0.000 2.353 179 H HA -0.165 4.390 4.556 -0.001 0.000 0.300 179 H C 1.944 177.374 175.328 0.171 0.000 1.090 179 H CA 1.875 58.011 56.048 0.148 0.000 1.327 179 H CB 0.300 30.128 29.762 0.111 0.000 1.383 179 H HN 0.348 nan 8.280 nan 0.000 0.508 180 E N 0.248 120.605 120.200 0.262 0.000 2.031 180 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 180 E C 1.651 178.387 176.600 0.227 0.000 0.994 180 E CA 1.349 57.883 56.400 0.223 0.000 0.800 180 E CB 0.115 29.901 29.700 0.143 0.000 0.752 180 E HN 0.444 nan 8.360 nan 0.000 0.447 181 D N 0.273 120.787 120.400 0.189 0.000 2.092 181 D HA -0.164 4.475 4.640 -0.001 0.000 0.193 181 D C 1.969 178.386 176.300 0.195 0.000 0.994 181 D CA 0.949 55.053 54.000 0.175 0.000 0.828 181 D CB -0.243 40.663 40.800 0.175 0.000 0.963 181 D HN 0.169 nan 8.370 nan 0.000 0.450 182 I N 0.376 121.070 120.570 0.207 0.000 2.179 182 I HA -0.274 3.896 4.170 -0.001 0.000 0.242 182 I C 2.475 178.714 176.117 0.204 0.000 1.088 182 I CA 1.163 62.583 61.300 0.200 0.000 1.357 182 I CB -0.324 37.776 38.000 0.166 0.000 1.051 182 I HN 0.195 nan 8.210 nan 0.000 0.409 183 H N 0.669 119.835 119.070 0.160 0.000 2.289 183 H HA -0.201 4.355 4.556 -0.001 0.000 0.296 183 H C 2.166 177.607 175.328 0.189 0.000 1.091 183 H CA 2.314 58.459 56.048 0.161 0.000 1.274 183 H CB -0.025 29.849 29.762 0.188 0.000 1.364 183 H HN 0.251 nan 8.280 nan 0.000 0.490 184 T N 0.369 114.987 114.554 0.107 0.000 2.684 184 T HA -0.206 4.143 4.350 -0.001 0.000 0.267 184 T C 1.741 176.491 174.700 0.083 0.000 1.036 184 T CA 1.593 63.730 62.100 0.062 0.000 1.148 184 T CB -0.700 68.252 68.868 0.140 0.000 0.863 184 T HN 0.425 nan 8.240 nan 0.000 0.436 185 Y N 1.623 121.927 120.300 0.006 0.000 2.200 185 Y HA -0.001 4.548 4.550 -0.001 0.000 0.290 185 Y C 1.958 177.853 175.900 -0.009 0.000 1.137 185 Y CA 0.914 59.017 58.100 0.006 0.000 1.163 185 Y CB -0.530 37.938 38.460 0.013 0.000 0.988 185 Y HN 0.139 nan 8.280 nan 0.000 0.518 186 L N -0.374 120.815 121.223 -0.058 0.000 2.131 186 L HA -0.217 4.122 4.340 -0.001 0.000 0.210 186 L C 2.532 179.419 176.870 0.030 0.000 1.092 186 L CA 0.998 55.740 54.840 -0.163 0.000 0.759 186 L CB -0.476 41.362 42.059 -0.368 0.000 0.903 186 L HN 0.093 nan 8.230 nan 0.000 0.435 187 R N -0.016 120.499 120.500 0.025 0.000 2.115 187 R HA -0.130 4.209 4.340 -0.001 0.000 0.226 187 R C 2.035 178.338 176.300 0.006 0.000 1.100 187 R CA 0.983 57.116 56.100 0.055 0.000 0.980 187 R CB -0.296 29.959 30.300 -0.075 0.000 0.875 187 R HN 0.488 nan 8.270 nan 0.000 0.445 188 E N 0.144 120.314 120.200 -0.050 0.000 2.031 188 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 188 E C 1.679 178.207 176.600 -0.121 0.000 0.994 188 E CA 1.022 57.381 56.400 -0.069 0.000 0.800 188 E CB 0.131 29.799 29.700 -0.052 0.000 0.752 188 E HN 0.005 nan 8.360 nan 0.000 0.447 189 M N 1.131 120.578 119.600 -0.255 0.000 2.175 189 M HA -0.143 4.336 4.480 -0.001 0.000 0.264 189 M C 2.088 178.340 176.300 -0.081 0.000 1.063 189 M CA 1.613 56.771 55.300 -0.237 0.000 1.119 189 M CB -1.094 31.265 32.600 -0.402 0.000 1.377 189 M HN 0.271 nan 8.290 nan 0.000 0.415 190 E N -0.355 119.844 120.200 -0.002 0.000 2.204 190 E HA -0.118 4.231 4.350 -0.001 0.000 0.195 190 E C 1.821 178.443 176.600 0.037 0.000 0.990 190 E CA 1.356 57.797 56.400 0.068 0.000 0.821 190 E CB -0.582 29.229 29.700 0.184 0.000 0.750 190 E HN 0.268 nan 8.360 nan 0.000 0.477 191 V N 1.023 120.948 119.914 0.018 0.000 2.453 191 V HA -0.181 3.938 4.120 -0.001 0.000 0.247 191 V C 2.155 178.253 176.094 0.006 0.000 1.048 191 V CA 2.000 64.309 62.300 0.015 0.000 1.049 191 V CB -0.344 31.487 31.823 0.014 0.000 0.672 191 V HN 0.178 nan 8.190 nan 0.000 0.457 192 K N -0.979 119.416 120.400 -0.009 0.000 2.217 192 K HA -0.046 4.273 4.320 -0.001 0.000 0.202 192 K C 1.702 178.299 176.600 -0.005 0.000 1.051 192 K CA 1.198 57.479 56.287 -0.011 0.000 0.952 192 K CB -0.210 32.275 32.500 -0.024 0.000 0.736 192 K HN 0.409 nan 8.250 nan 0.000 0.453 193 C N 1.262 120.562 119.300 -0.000 0.000 2.693 193 C HA 0.182 4.642 4.460 -0.001 0.000 0.286 193 C C 0.496 175.504 174.990 0.029 0.000 1.277 193 C CA -0.839 58.187 59.018 0.013 0.000 1.705 193 C CB -0.981 26.767 27.740 0.013 0.000 1.879 193 C HN 0.252 nan 8.230 nan 0.000 0.607 194 K N 2.305 122.721 120.400 0.027 0.000 2.379 194 K HA 0.188 4.507 4.320 -0.001 0.000 0.284 194 K C -2.340 174.280 176.600 0.033 0.000 1.044 194 K CA -0.811 55.498 56.287 0.035 0.000 0.974 194 K CB 0.532 33.050 32.500 0.029 0.000 0.962 194 K HN 0.119 nan 8.250 nan 0.000 0.474 195 P HA 0.071 nan 4.420 nan 0.000 0.272 195 P C -1.139 176.209 177.300 0.079 0.000 1.223 195 P CA -0.324 62.811 63.100 0.059 0.000 0.784 195 P CB 0.482 32.249 31.700 0.112 0.000 0.923 196 K N 0.968 121.420 120.400 0.087 0.000 2.453 196 K HA 0.000 4.320 4.320 -0.001 0.000 0.280 196 K C 1.155 177.861 176.600 0.177 0.000 1.045 196 K CA 0.254 56.611 56.287 0.116 0.000 1.059 196 K CB -0.060 32.505 32.500 0.109 0.000 0.901 196 K HN 0.150 nan 8.250 nan 0.000 0.475 197 V N 3.215 123.170 119.914 0.068 0.000 2.515 197 V HA -0.047 4.072 4.120 -0.001 0.000 0.250 197 V C 1.194 177.266 176.094 -0.037 0.000 1.058 197 V CA 2.291 64.595 62.300 0.007 0.000 1.064 197 V CB -0.184 31.609 31.823 -0.050 0.000 0.675 197 V HN 0.889 nan 8.190 nan 0.000 0.461 198 G N -1.443 107.352 108.800 -0.009 0.000 3.609 198 G HA2 0.045 4.005 3.960 -0.001 0.000 0.280 198 G HA3 0.045 4.005 3.960 -0.001 0.000 0.280 198 G C 0.770 175.657 174.900 -0.023 0.000 1.155 198 G CA 0.410 45.481 45.100 -0.047 0.000 0.876 198 G HN 0.756 nan 8.290 nan 0.000 0.535 199 Y N -1.277 119.010 120.300 -0.022 0.000 2.337 199 Y HA 0.169 4.719 4.550 -0.001 0.000 0.293 199 Y C 2.206 178.099 175.900 -0.011 0.000 1.123 199 Y CA 0.830 58.919 58.100 -0.017 0.000 1.201 199 Y CB -0.188 38.265 38.460 -0.013 0.000 1.011 199 Y HN 0.164 nan 8.280 nan 0.000 0.545 200 M N 2.233 121.518 119.600 -0.524 0.000 2.296 200 M HA -0.093 4.386 4.480 -0.001 0.000 0.265 200 M C 2.144 178.388 176.300 -0.094 0.000 1.064 200 M CA 1.649 56.761 55.300 -0.313 0.000 1.109 200 M CB -0.606 31.741 32.600 -0.422 0.000 1.396 200 M HN 0.482 nan 8.290 nan 0.000 0.430 201 K N -0.377 119.970 120.400 -0.089 0.000 2.288 201 K HA -0.126 4.193 4.320 -0.001 0.000 0.201 201 K C 1.109 177.706 176.600 -0.006 0.000 1.048 201 K CA 1.102 57.363 56.287 -0.043 0.000 0.956 201 K CB -0.189 32.280 32.500 -0.051 0.000 0.746 201 K HN 0.373 nan 8.250 nan 0.000 0.461 202 K N 0.851 121.264 120.400 0.022 0.000 2.444 202 K HA 0.075 4.395 4.320 -0.001 0.000 0.193 202 K C 0.098 176.728 176.600 0.049 0.000 1.024 202 K CA 0.056 56.364 56.287 0.036 0.000 1.077 202 K CB 0.334 32.859 32.500 0.042 0.000 0.833 202 K HN 0.142 nan 8.250 nan 0.000 0.517 203 Q N 1.360 121.202 119.800 0.070 0.000 2.307 203 Q HA 0.084 4.423 4.340 -0.001 0.000 0.259 203 Q C -1.959 174.064 176.000 0.039 0.000 0.998 203 Q CA -1.386 54.459 55.803 0.070 0.000 0.923 203 Q CB 1.094 29.899 28.738 0.112 0.000 1.196 203 Q HN 0.015 nan 8.270 nan 0.000 0.416 204 P HA -0.046 nan 4.420 nan 0.000 0.225 204 P C 0.412 177.723 177.300 0.020 0.000 1.156 204 P CA 0.851 63.962 63.100 0.018 0.000 0.787 204 P CB 0.544 32.253 31.700 0.014 0.000 0.802 205 D N -1.266 119.151 120.400 0.029 0.000 2.454 205 D HA 0.122 4.761 4.640 -0.001 0.000 0.214 205 D C 0.675 176.994 176.300 0.032 0.000 1.088 205 D CA 0.003 54.019 54.000 0.027 0.000 0.855 205 D CB 0.386 41.203 40.800 0.028 0.000 1.025 205 D HN 0.121 nan 8.370 nan 0.000 0.502 206 I N -2.949 117.648 120.570 0.044 0.000 2.910 206 I HA 0.644 4.814 4.170 -0.001 0.000 0.310 206 I C -0.124 176.016 176.117 0.037 0.000 1.043 206 I CA -0.740 60.590 61.300 0.049 0.000 1.053 206 I CB 2.217 40.263 38.000 0.076 0.000 1.242 206 I HN -0.295 nan 8.210 nan 0.000 0.452 207 T N 0.433 115.005 114.554 0.030 0.000 2.865 207 T HA 0.354 4.704 4.350 -0.001 0.000 0.294 207 T C 0.440 175.144 174.700 0.006 0.000 1.119 207 T CA -0.588 61.516 62.100 0.006 0.000 1.007 207 T CB 1.701 70.569 68.868 0.000 0.000 1.225 207 T HN 0.820 nan 8.240 nan 0.000 0.515 208 N N 0.535 119.222 118.700 -0.021 0.000 2.149 208 N HA -0.132 4.607 4.740 -0.001 0.000 0.188 208 N C 1.958 177.481 175.510 0.022 0.000 1.019 208 N CA 1.347 54.387 53.050 -0.016 0.000 0.857 208 N CB -0.021 38.445 38.487 -0.036 0.000 0.997 208 N HN 0.478 nan 8.380 nan 0.000 0.426 209 S N 0.591 116.300 115.700 0.014 0.000 2.383 209 S HA -0.076 4.393 4.470 -0.001 0.000 0.227 209 S C 1.881 176.505 174.600 0.041 0.000 1.026 209 S CA 0.883 59.098 58.200 0.024 0.000 0.981 209 S CB -0.064 63.138 63.200 0.003 0.000 0.818 209 S HN 0.216 nan 8.310 nan 0.000 0.472 210 M N 0.704 120.326 119.600 0.037 0.000 2.099 210 M HA -0.019 4.460 4.480 -0.001 0.000 0.262 210 M C 2.518 178.858 176.300 0.067 0.000 1.067 210 M CA 1.511 56.838 55.300 0.044 0.000 1.124 210 M CB -0.528 32.095 32.600 0.038 0.000 1.353 210 M HN 0.298 nan 8.290 nan 0.000 0.410 211 R N 0.966 121.511 120.500 0.076 0.000 2.103 211 R HA -0.188 4.151 4.340 -0.001 0.000 0.242 211 R C 2.131 178.495 176.300 0.106 0.000 1.142 211 R CA 1.876 58.036 56.100 0.101 0.000 0.960 211 R CB -0.306 30.060 30.300 0.109 0.000 0.858 211 R HN 0.388 nan 8.270 nan 0.000 0.439 212 A N 1.017 123.897 122.820 0.101 0.000 1.902 212 A HA -0.133 4.186 4.320 -0.001 0.000 0.217 212 A C 2.168 179.832 177.584 0.133 0.000 1.181 212 A CA 1.485 53.597 52.037 0.125 0.000 0.623 212 A CB -0.458 18.633 19.000 0.151 0.000 0.818 212 A HN 0.374 nan 8.150 nan 0.000 0.443 213 I N -0.815 119.826 120.570 0.118 0.000 2.226 213 I HA -0.238 3.932 4.170 -0.001 0.000 0.245 213 I C 2.442 178.659 176.117 0.166 0.000 1.100 213 I CA 1.300 62.675 61.300 0.125 0.000 1.374 213 I CB -0.326 37.721 38.000 0.079 0.000 1.057 213 I HN 0.407 nan 8.210 nan 0.000 0.413 214 L N 0.519 121.831 121.223 0.148 0.000 2.042 214 L HA -0.170 4.169 4.340 -0.001 0.000 0.210 214 L C 2.404 179.442 176.870 0.281 0.000 1.076 214 L CA 1.788 56.756 54.840 0.213 0.000 0.749 214 L CB -0.383 41.767 42.059 0.152 0.000 0.893 214 L HN -0.022 nan 8.230 nan 0.000 0.432 215 V N -0.195 119.827 119.914 0.180 0.000 2.343 215 V HA -0.304 3.815 4.120 -0.001 0.000 0.247 215 V C 2.278 178.444 176.094 0.121 0.000 1.051 215 V CA 1.988 64.364 62.300 0.126 0.000 1.036 215 V CB -0.838 31.024 31.823 0.065 0.000 0.654 215 V HN 0.604 nan 8.190 nan 0.000 0.451 216 D N -1.270 119.218 120.400 0.145 0.000 2.117 216 D HA -0.264 4.376 4.640 -0.001 0.000 0.198 216 D C 1.903 178.309 176.300 0.176 0.000 0.982 216 D CA 1.416 55.494 54.000 0.131 0.000 0.828 216 D CB -0.220 40.666 40.800 0.143 0.000 0.967 216 D HN 0.528 nan 8.370 nan 0.000 0.464 217 W N 0.908 122.241 121.300 0.055 0.000 2.338 217 W HA -0.119 4.540 4.660 -0.001 0.000 0.304 217 W C 1.701 178.262 176.519 0.071 0.000 1.212 217 W CA 1.306 58.689 57.345 0.063 0.000 1.264 217 W CB -0.362 29.138 29.460 0.066 0.000 1.142 217 W HN 0.033 nan 8.180 nan 0.000 0.512 218 L N -0.226 121.009 121.223 0.019 0.000 2.131 218 L HA -0.250 4.089 4.340 -0.001 0.000 0.210 218 L C 2.282 179.062 176.870 -0.150 0.000 1.092 218 L CA 1.127 55.861 54.840 -0.176 0.000 0.759 218 L CB -1.241 40.821 42.059 0.006 0.000 0.903 218 L HN -0.126 nan 8.230 nan 0.000 0.435 219 V N -0.118 119.758 119.914 -0.064 0.000 2.287 219 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 219 V C 2.432 178.490 176.094 -0.060 0.000 1.053 219 V CA 1.898 64.175 62.300 -0.038 0.000 1.027 219 V CB -0.487 31.341 31.823 0.008 0.000 0.646 219 V HN 0.480 nan 8.190 nan 0.000 0.447 220 E N -0.203 119.941 120.200 -0.093 0.000 2.110 220 E HA -0.162 4.188 4.350 -0.001 0.000 0.193 220 E C 2.276 178.783 176.600 -0.154 0.000 0.988 220 E CA 1.425 57.765 56.400 -0.100 0.000 0.804 220 E CB -0.210 29.437 29.700 -0.089 0.000 0.745 220 E HN 0.495 nan 8.360 nan 0.000 0.458 221 V N 0.980 120.711 119.914 -0.305 0.000 2.343 221 V HA -0.207 3.913 4.120 -0.001 0.000 0.247 221 V C 2.418 178.497 176.094 -0.025 0.000 1.051 221 V CA 2.036 64.194 62.300 -0.237 0.000 1.036 221 V CB -1.000 30.532 31.823 -0.484 0.000 0.654 221 V HN 0.375 nan 8.190 nan 0.000 0.451 222 G N -0.520 108.249 108.800 -0.051 0.000 2.418 222 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.217 222 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.217 222 G C 1.469 176.382 174.900 0.021 0.000 1.158 222 G CA 0.641 45.751 45.100 0.016 0.000 0.771 222 G HN 0.477 nan 8.290 nan 0.000 0.545 223 E N 0.589 120.784 120.200 -0.009 0.000 2.038 223 E HA -0.151 4.198 4.350 -0.001 0.000 0.195 223 E C 2.352 178.920 176.600 -0.053 0.000 1.000 223 E CA 1.321 57.709 56.400 -0.021 0.000 0.803 223 E CB -0.393 29.293 29.700 -0.023 0.000 0.750 223 E HN 0.419 nan 8.360 nan 0.000 0.448 224 E N 0.088 120.241 120.200 -0.078 0.000 2.097 224 E HA -0.188 4.161 4.350 -0.001 0.000 0.196 224 E C 1.222 177.606 176.600 -0.360 0.000 1.000 224 E CA 1.288 57.565 56.400 -0.206 0.000 0.804 224 E CB -0.273 29.308 29.700 -0.198 0.000 0.740 224 E HN 0.342 nan 8.360 nan 0.000 0.454 225 Y N -0.033 120.216 120.300 -0.084 0.000 2.485 225 Y HA 0.289 4.838 4.550 -0.002 0.000 0.260 225 Y C -0.056 175.810 175.900 -0.055 0.000 1.173 225 Y CA -0.077 57.974 58.100 -0.081 0.000 1.252 225 Y CB 0.309 38.693 38.460 -0.126 0.000 1.123 225 Y HN -0.128 nan 8.280 nan 0.000 0.524 226 K N 0.671 121.084 120.400 0.021 0.000 3.148 226 K HA -0.218 4.102 4.320 -0.001 0.000 0.267 226 K C -0.615 176.005 176.600 0.034 0.000 0.996 226 K CA 0.274 56.566 56.287 0.010 0.000 0.737 226 K CB -1.994 30.497 32.500 -0.016 0.000 1.308 226 K HN 0.377 nan 8.250 nan 0.000 0.470 227 L N 1.278 122.537 121.223 0.060 0.000 2.418 227 L HA 0.112 4.451 4.340 -0.001 0.000 0.265 227 L C 1.358 178.260 176.870 0.053 0.000 1.143 227 L CA -0.595 54.282 54.840 0.061 0.000 0.809 227 L CB 0.516 42.623 42.059 0.079 0.000 1.124 227 L HN 0.153 nan 8.230 nan 0.000 0.456 228 Q N 1.321 121.152 119.800 0.051 0.000 2.454 228 Q HA 0.014 4.353 4.340 -0.001 0.000 0.247 228 Q C 0.636 176.692 176.000 0.093 0.000 1.028 228 Q CA -0.050 55.791 55.803 0.064 0.000 0.910 228 Q CB 0.419 29.190 28.738 0.055 0.000 1.276 228 Q HN 0.468 nan 8.270 nan 0.000 0.489 229 N N 1.301 120.076 118.700 0.125 0.000 2.166 229 N HA -0.179 4.560 4.740 -0.001 0.000 0.186 229 N C 1.406 177.046 175.510 0.216 0.000 1.019 229 N CA 0.981 54.140 53.050 0.182 0.000 0.856 229 N CB 0.022 38.645 38.487 0.227 0.000 0.993 229 N HN 0.533 nan 8.380 nan 0.000 0.426 230 E N 0.583 120.862 120.200 0.131 0.000 2.118 230 E HA -0.110 4.239 4.350 -0.001 0.000 0.195 230 E C 1.470 178.133 176.600 0.104 0.000 0.992 230 E CA 1.425 57.882 56.400 0.095 0.000 0.804 230 E CB -0.471 29.262 29.700 0.055 0.000 0.741 230 E HN 0.259 nan 8.360 nan 0.000 0.458 231 T N 0.711 115.321 114.554 0.093 0.000 2.788 231 T HA -0.141 4.208 4.350 -0.001 0.000 0.268 231 T C 1.680 176.390 174.700 0.016 0.000 1.044 231 T CA 1.228 63.367 62.100 0.065 0.000 1.139 231 T CB -0.340 68.576 68.868 0.080 0.000 0.867 231 T HN 0.193 nan 8.240 nan 0.000 0.454 232 L N 0.487 121.731 121.223 0.036 0.000 2.056 232 L HA -0.017 4.322 4.340 -0.001 0.000 0.207 232 L C 2.164 178.977 176.870 -0.095 0.000 1.078 232 L CA 1.923 56.742 54.840 -0.033 0.000 0.749 232 L CB -0.670 41.365 42.059 -0.040 0.000 0.901 232 L HN 0.240 nan 8.230 nan 0.000 0.433 233 H N -0.774 118.252 119.070 -0.073 0.000 2.353 233 H HA -0.087 4.468 4.556 -0.001 0.000 0.300 233 H C 2.184 177.396 175.328 -0.193 0.000 1.090 233 H CA 2.174 58.165 56.048 -0.095 0.000 1.327 233 H CB -0.249 29.473 29.762 -0.066 0.000 1.383 233 H HN 0.280 nan 8.280 nan 0.000 0.508 234 L N -0.287 120.855 121.223 -0.134 0.000 2.017 234 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 234 L C 2.750 179.095 176.870 -0.876 0.000 1.073 234 L CA 1.013 55.548 54.840 -0.508 0.000 0.745 234 L CB -0.616 41.180 42.059 -0.439 0.000 0.894 234 L HN 0.353 nan 8.230 nan 0.000 0.432 235 A N -0.291 122.226 122.820 -0.504 0.000 1.917 235 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 235 A C 2.306 179.765 177.584 -0.207 0.000 1.182 235 A CA 2.153 53.994 52.037 -0.326 0.000 0.633 235 A CB -0.939 17.997 19.000 -0.108 0.000 0.819 235 A HN 0.235 nan 8.150 nan 0.000 0.448 236 V N 1.261 121.080 119.914 -0.159 0.000 2.427 236 V HA -0.245 3.875 4.120 -0.001 0.000 0.248 236 V C 2.522 178.589 176.094 -0.044 0.000 1.051 236 V CA 2.002 64.261 62.300 -0.067 0.000 1.048 236 V CB -1.002 30.779 31.823 -0.069 0.000 0.666 236 V HN 0.795 nan 8.190 nan 0.000 0.456 237 N N 0.017 118.651 118.700 -0.111 0.000 2.120 237 N HA -0.222 4.517 4.740 -0.001 0.000 0.188 237 N C 1.954 177.516 175.510 0.086 0.000 1.024 237 N CA 1.766 54.799 53.050 -0.029 0.000 0.852 237 N CB -0.195 38.254 38.487 -0.063 0.000 1.003 237 N HN 0.475 nan 8.380 nan 0.000 0.424 238 Y N 1.393 121.676 120.300 -0.028 0.000 2.181 238 Y HA -0.042 4.507 4.550 -0.001 0.000 0.288 238 Y C 2.514 178.412 175.900 -0.004 0.000 1.146 238 Y CA 0.263 58.339 58.100 -0.039 0.000 1.164 238 Y CB -0.847 37.564 38.460 -0.082 0.000 0.982 238 Y HN 0.054 nan 8.280 nan 0.000 0.515 239 I N -0.139 120.517 120.570 0.143 0.000 2.202 239 I HA -0.279 3.891 4.170 -0.001 0.000 0.242 239 I C 2.011 178.183 176.117 0.092 0.000 1.091 239 I CA 1.567 62.930 61.300 0.104 0.000 1.368 239 I CB -0.298 37.748 38.000 0.076 0.000 1.058 239 I HN 0.076 nan 8.210 nan 0.000 0.410 240 D N 0.540 120.981 120.400 0.067 0.000 2.144 240 D HA -0.130 4.510 4.640 -0.001 0.000 0.200 240 D C 2.360 178.558 176.300 -0.170 0.000 0.978 240 D CA 1.097 55.091 54.000 -0.010 0.000 0.833 240 D CB -0.140 40.745 40.800 0.140 0.000 0.961 240 D HN 0.234 nan 8.370 nan 0.000 0.470 241 R N -0.512 119.972 120.500 -0.027 0.000 2.075 241 R HA -0.078 4.261 4.340 -0.001 0.000 0.232 241 R C 2.242 178.495 176.300 -0.079 0.000 1.126 241 R CA 0.681 56.754 56.100 -0.045 0.000 0.963 241 R CB -0.409 29.909 30.300 0.029 0.000 0.858 241 R HN 0.156 nan 8.270 nan 0.000 0.435 242 F N 1.269 121.134 119.950 -0.141 0.000 2.069 242 F HA -0.177 4.349 4.527 -0.001 0.000 0.298 242 F C 1.753 177.429 175.800 -0.207 0.000 1.113 242 F CA 1.540 59.454 58.000 -0.144 0.000 1.214 242 F CB -0.087 38.853 39.000 -0.099 0.000 0.978 242 F HN -0.093 nan 8.300 nan 0.000 0.474 243 L N -0.806 120.333 121.223 -0.141 0.000 2.456 243 L HA -0.155 4.184 4.340 -0.001 0.000 0.224 243 L C 2.305 178.787 176.870 -0.647 0.000 1.148 243 L CA 0.637 55.274 54.840 -0.339 0.000 0.825 243 L CB -0.786 41.126 42.059 -0.246 0.000 0.937 243 L HN 0.088 nan 8.230 nan 0.000 0.450 244 S N -0.315 114.974 115.700 -0.685 0.000 2.402 244 S HA -0.113 4.357 4.470 -0.001 0.000 0.229 244 S C 2.004 176.463 174.600 -0.236 0.000 1.021 244 S CA 1.601 59.531 58.200 -0.449 0.000 0.974 244 S CB 0.021 63.057 63.200 -0.273 0.000 0.800 244 S HN 0.644 nan 8.310 nan 0.000 0.484 245 S N -0.910 114.623 115.700 -0.278 0.000 2.559 245 S HA 0.394 4.863 4.470 -0.001 0.000 0.226 245 S C 0.257 174.691 174.600 -0.277 0.000 1.030 245 S CA -0.360 57.701 58.200 -0.231 0.000 0.956 245 S CB 0.249 63.322 63.200 -0.212 0.000 0.900 245 S HN 0.126 nan 8.310 nan 0.000 0.510 246 M N 2.666 122.029 119.600 -0.395 0.000 2.181 246 M HA 0.502 4.981 4.480 -0.001 0.000 0.323 246 M C -0.662 175.529 176.300 -0.183 0.000 1.004 246 M CA -0.293 54.780 55.300 -0.378 0.000 0.941 246 M CB 1.297 33.420 32.600 -0.794 0.000 1.579 246 M HN -0.020 nan 8.290 nan 0.000 0.427 247 S N 2.099 117.746 115.700 -0.088 0.000 2.564 247 S HA 0.569 5.038 4.470 -0.001 0.000 0.278 247 S C 0.005 174.620 174.600 0.025 0.000 1.333 247 S CA -0.591 57.601 58.200 -0.014 0.000 1.048 247 S CB 0.848 64.045 63.200 -0.005 0.000 0.900 247 S HN 0.524 nan 8.310 nan 0.000 0.505 248 V N 3.776 123.726 119.914 0.059 0.000 2.733 248 V HA 0.304 4.423 4.120 -0.001 0.000 0.306 248 V C -0.727 175.406 176.094 0.066 0.000 1.084 248 V CA -0.913 61.438 62.300 0.084 0.000 0.905 248 V CB 1.842 33.745 31.823 0.133 0.000 1.010 248 V HN 0.586 nan 8.190 nan 0.000 0.424 249 L N 4.935 126.192 121.223 0.056 0.000 2.436 249 L HA 0.408 4.748 4.340 -0.001 0.000 0.265 249 L C 2.059 178.959 176.870 0.049 0.000 1.168 249 L CA 0.194 55.062 54.840 0.046 0.000 0.815 249 L CB 0.678 42.762 42.059 0.041 0.000 1.109 249 L HN 0.816 nan 8.230 nan 0.000 0.462 250 R N 1.752 122.276 120.500 0.040 0.000 2.139 250 R HA -0.138 4.202 4.340 -0.001 0.000 0.243 250 R C 1.321 177.645 176.300 0.040 0.000 1.145 250 R CA 1.583 57.704 56.100 0.036 0.000 0.976 250 R CB -1.027 29.287 30.300 0.023 0.000 0.866 250 R HN 0.750 nan 8.270 nan 0.000 0.449 251 G N 0.940 109.768 108.800 0.047 0.000 2.598 251 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.215 251 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.215 251 G C 1.254 176.240 174.900 0.143 0.000 1.131 251 G CA 0.048 45.188 45.100 0.068 0.000 0.785 251 G HN 0.168 nan 8.290 nan 0.000 0.539 252 K N -0.295 120.166 120.400 0.100 0.000 2.355 252 K HA 0.267 4.587 4.320 -0.001 0.000 0.198 252 K C 1.907 178.510 176.600 0.004 0.000 1.039 252 K CA -0.353 55.973 56.287 0.066 0.000 1.075 252 K CB 0.223 32.745 32.500 0.037 0.000 0.870 252 K HN 0.310 nan 8.250 nan 0.000 0.540 253 L N 1.907 123.153 121.223 0.038 0.000 2.046 253 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 253 L C 2.311 179.176 176.870 -0.009 0.000 1.077 253 L CA 1.939 56.793 54.840 0.024 0.000 0.747 253 L CB -0.352 41.734 42.059 0.046 0.000 0.896 253 L HN 0.222 nan 8.230 nan 0.000 0.432 254 Q N -1.227 118.577 119.800 0.007 0.000 2.291 254 Q HA -0.199 4.140 4.340 -0.001 0.000 0.205 254 Q C 2.088 178.048 176.000 -0.066 0.000 0.970 254 Q CA 1.399 57.185 55.803 -0.029 0.000 0.876 254 Q CB -0.117 28.563 28.738 -0.098 0.000 0.935 254 Q HN 0.540 nan 8.270 nan 0.000 0.455 255 L N -0.397 120.638 121.223 -0.315 0.000 2.095 255 L HA -0.075 4.265 4.340 -0.001 0.000 0.204 255 L C 2.010 178.665 176.870 -0.357 0.000 1.080 255 L CA 1.221 55.648 54.840 -0.688 0.000 0.759 255 L CB -0.490 40.943 42.059 -1.044 0.000 0.914 255 L HN 0.054 nan 8.230 nan 0.000 0.439 256 V N 0.297 120.044 119.914 -0.279 0.000 2.332 256 V HA -0.232 3.888 4.120 -0.001 0.000 0.248 256 V C 2.622 178.600 176.094 -0.193 0.000 1.055 256 V CA 1.863 63.969 62.300 -0.324 0.000 1.038 256 V CB -1.710 29.941 31.823 -0.286 0.000 0.651 256 V HN 0.617 nan 8.190 nan 0.000 0.450 257 G N -0.547 108.222 108.800 -0.052 0.000 2.418 257 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.217 257 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.217 257 G C 1.690 176.666 174.900 0.126 0.000 1.158 257 G CA 1.502 46.652 45.100 0.083 0.000 0.771 257 G HN 0.480 nan 8.290 nan 0.000 0.545 258 T N 1.655 116.293 114.554 0.140 0.000 2.777 258 T HA 0.043 4.393 4.350 -0.001 0.000 0.266 258 T C 2.816 177.458 174.700 -0.097 0.000 1.040 258 T CA 1.447 63.644 62.100 0.161 0.000 1.141 258 T CB -0.346 68.653 68.868 0.218 0.000 0.868 258 T HN 0.361 nan 8.240 nan 0.000 0.444 259 A N 1.477 124.197 122.820 -0.167 0.000 1.933 259 A HA 0.183 4.503 4.320 -0.001 0.000 0.218 259 A C 2.648 180.108 177.584 -0.206 0.000 1.175 259 A CA 1.768 53.664 52.037 -0.235 0.000 0.628 259 A CB -1.097 17.748 19.000 -0.259 0.000 0.814 259 A HN 0.499 nan 8.150 nan 0.000 0.444 260 A N -0.954 121.784 122.820 -0.137 0.000 1.877 260 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 260 A C 2.187 179.782 177.584 0.018 0.000 1.186 260 A CA 2.274 54.313 52.037 0.004 0.000 0.620 260 A CB -0.508 18.516 19.000 0.040 0.000 0.822 260 A HN 0.515 nan 8.150 nan 0.000 0.443 261 M N -0.920 118.656 119.600 -0.042 0.000 2.159 261 M HA -0.082 4.397 4.480 -0.001 0.000 0.263 261 M C 1.858 178.033 176.300 -0.208 0.000 1.063 261 M CA 1.449 56.729 55.300 -0.033 0.000 1.110 261 M CB -0.525 32.135 32.600 0.099 0.000 1.374 261 M HN 0.392 nan 8.290 nan 0.000 0.411 262 L N -0.247 120.603 121.223 -0.623 0.000 1.994 262 L HA -0.158 4.182 4.340 -0.001 0.000 0.208 262 L C 2.067 178.781 176.870 -0.260 0.000 1.071 262 L CA 1.933 56.275 54.840 -0.829 0.000 0.745 262 L CB -0.931 40.597 42.059 -0.885 0.000 0.892 262 L HN 0.394 nan 8.230 nan 0.000 0.431 263 L N -0.601 120.534 121.223 -0.148 0.000 2.042 263 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 263 L C 2.643 179.614 176.870 0.167 0.000 1.076 263 L CA 1.362 56.195 54.840 -0.012 0.000 0.749 263 L CB -0.851 41.166 42.059 -0.071 0.000 0.893 263 L HN 0.414 nan 8.230 nan 0.000 0.432 264 A N -0.985 121.978 122.820 0.239 0.000 1.933 264 A HA -0.180 4.140 4.320 -0.001 0.000 0.218 264 A C 2.474 180.185 177.584 0.211 0.000 1.175 264 A CA 2.000 54.195 52.037 0.264 0.000 0.628 264 A CB -0.501 18.526 19.000 0.045 0.000 0.814 264 A HN 0.400 nan 8.150 nan 0.000 0.444 265 S N -0.209 115.574 115.700 0.138 0.000 2.368 265 S HA -0.127 4.343 4.470 -0.001 0.000 0.224 265 S C 1.925 176.608 174.600 0.137 0.000 1.029 265 S CA 1.517 59.805 58.200 0.146 0.000 0.988 265 S CB -0.213 63.106 63.200 0.198 0.000 0.838 265 S HN 0.628 nan 8.310 nan 0.000 0.462 266 K N 0.196 120.671 120.400 0.124 0.000 2.097 266 K HA -0.064 4.255 4.320 -0.001 0.000 0.206 266 K C 1.827 178.514 176.600 0.144 0.000 1.049 266 K CA 1.250 57.606 56.287 0.114 0.000 0.933 266 K CB -0.256 32.297 32.500 0.089 0.000 0.717 266 K HN 0.330 nan 8.250 nan 0.000 0.442 267 F N 1.540 121.530 119.950 0.067 0.000 2.163 267 F HA -0.156 4.370 4.527 -0.001 0.000 0.297 267 F C 2.189 178.026 175.800 0.060 0.000 1.094 267 F CA 1.529 59.574 58.000 0.075 0.000 1.290 267 F CB 0.244 39.319 39.000 0.126 0.000 1.017 267 F HN -0.064 nan 8.300 nan 0.000 0.483 268 E N -0.299 120.006 120.200 0.176 0.000 2.399 268 E HA 0.067 4.416 4.350 -0.001 0.000 0.205 268 E C 0.298 176.911 176.600 0.022 0.000 0.906 268 E CA 0.074 56.533 56.400 0.099 0.000 0.998 268 E CB 0.028 29.864 29.700 0.227 0.000 1.002 268 E HN 0.190 nan 8.360 nan 0.000 0.501 269 E N 0.399 120.621 120.200 0.036 0.000 2.349 269 E HA 0.119 4.469 4.350 -0.001 0.000 0.265 269 E C 1.224 177.798 176.600 -0.043 0.000 1.064 269 E CA -0.170 56.226 56.400 -0.007 0.000 0.886 269 E CB 1.183 30.892 29.700 0.015 0.000 1.036 269 E HN 0.158 nan 8.360 nan 0.000 0.413 270 I N 0.725 121.222 120.570 -0.121 0.000 2.110 270 I HA -0.249 3.920 4.170 -0.001 0.000 0.236 270 I C 0.487 176.575 176.117 -0.049 0.000 1.068 270 I CA 1.345 62.559 61.300 -0.144 0.000 1.333 270 I CB -0.112 37.709 38.000 -0.299 0.000 1.054 270 I HN 0.431 nan 8.210 nan 0.000 0.402 271 Y N 0.948 121.266 120.300 0.029 0.000 2.345 271 Y HA 0.566 5.116 4.550 0.000 0.000 0.331 271 Y C -2.513 173.422 175.900 0.059 0.000 0.959 271 Y CA -4.173 53.951 58.100 0.039 0.000 1.204 271 Y CB -0.927 37.552 38.460 0.033 0.000 1.135 271 Y HN -0.053 nan 8.280 nan 0.000 0.477 272 P HA 0.177 nan 4.420 nan 0.000 0.269 272 P C -2.541 174.872 177.300 0.188 0.000 1.215 272 P CA -1.095 62.106 63.100 0.168 0.000 0.780 272 P CB 0.538 32.341 31.700 0.171 0.000 0.898 273 P HA 0.098 nan 4.420 nan 0.000 0.268 273 P C -0.031 177.360 177.300 0.153 0.000 1.208 273 P CA 0.228 63.345 63.100 0.029 0.000 0.777 273 P CB 0.283 31.706 31.700 -0.463 0.000 0.875 274 E N 0.082 120.341 120.200 0.098 0.000 2.438 274 E HA -0.033 4.316 4.350 -0.001 0.000 0.261 274 E C 1.221 177.950 176.600 0.215 0.000 1.103 274 E CA -0.318 56.159 56.400 0.129 0.000 0.959 274 E CB 0.248 29.994 29.700 0.077 0.000 0.958 274 E HN 0.107 nan 8.360 nan 0.000 0.447 275 V N 2.145 122.183 119.914 0.206 0.000 2.343 275 V HA -0.319 3.801 4.120 -0.001 0.000 0.247 275 V C 2.062 178.290 176.094 0.224 0.000 1.051 275 V CA 2.250 64.697 62.300 0.245 0.000 1.036 275 V CB -0.895 31.006 31.823 0.130 0.000 0.654 275 V HN 0.855 nan 8.190 nan 0.000 0.451 276 A N -0.217 122.691 122.820 0.145 0.000 1.917 276 A HA -0.264 4.056 4.320 -0.001 0.000 0.219 276 A C 2.209 179.877 177.584 0.139 0.000 1.182 276 A CA 1.959 54.073 52.037 0.129 0.000 0.633 276 A CB -0.471 18.580 19.000 0.085 0.000 0.819 276 A HN 0.522 nan 8.150 nan 0.000 0.448 277 E N -0.779 119.459 120.200 0.064 0.000 2.110 277 E HA -0.152 4.198 4.350 -0.001 0.000 0.193 277 E C 1.669 178.202 176.600 -0.113 0.000 0.988 277 E CA 0.969 57.344 56.400 -0.042 0.000 0.804 277 E CB -0.460 29.087 29.700 -0.255 0.000 0.745 277 E HN 0.723 nan 8.360 nan 0.000 0.458 278 F N 0.187 120.138 119.950 0.002 0.000 2.234 278 F HA -0.131 4.395 4.527 -0.001 0.000 0.299 278 F C 2.413 178.301 175.800 0.147 0.000 1.087 278 F CA 0.537 58.557 58.000 0.033 0.000 1.340 278 F CB -0.387 38.619 39.000 0.009 0.000 1.031 278 F HN -0.138 nan 8.300 nan 0.000 0.500 279 V N -1.064 119.032 119.914 0.302 0.000 2.358 279 V HA -0.318 3.801 4.120 -0.001 0.000 0.246 279 V C 2.052 178.293 176.094 0.244 0.000 1.047 279 V CA 1.726 64.182 62.300 0.260 0.000 1.035 279 V CB -0.874 31.074 31.823 0.208 0.000 0.658 279 V HN 0.378 nan 8.190 nan 0.000 0.452 280 Y N 1.668 122.041 120.300 0.122 0.000 2.193 280 Y HA -0.276 4.274 4.550 0.000 0.000 0.285 280 Y C 2.226 178.218 175.900 0.154 0.000 1.166 280 Y CA 2.304 60.473 58.100 0.115 0.000 1.181 280 Y CB -0.251 38.269 38.460 0.101 0.000 0.976 280 Y HN 0.439 nan 8.280 nan 0.000 0.520 281 I N -1.914 118.805 120.570 0.248 0.000 2.830 281 I HA -0.052 4.118 4.170 -0.001 0.000 0.263 281 I C 1.783 178.126 176.117 0.377 0.000 1.230 281 I CA 1.589 63.050 61.300 0.268 0.000 1.480 281 I CB -0.735 37.424 38.000 0.265 0.000 1.095 281 I HN 0.233 nan 8.210 nan 0.000 0.455 282 T N -3.475 111.259 114.554 0.300 0.000 3.144 282 T HA 0.114 4.463 4.350 -0.001 0.000 0.249 282 T C 0.754 175.459 174.700 0.009 0.000 1.089 282 T CA 0.275 62.486 62.100 0.185 0.000 0.989 282 T CB -0.420 68.559 68.868 0.186 0.000 0.992 282 T HN 0.434 nan 8.240 nan 0.000 0.540 283 D N 1.689 122.063 120.400 -0.043 0.000 2.835 283 D HA -0.160 4.480 4.640 -0.001 0.000 0.230 283 D C -0.274 175.974 176.300 -0.086 0.000 1.130 283 D CA 1.061 54.984 54.000 -0.129 0.000 0.738 283 D CB -2.066 38.670 40.800 -0.107 0.000 1.090 283 D HN 0.684 nan 8.370 nan 0.000 0.433 284 D N -2.285 118.096 120.400 -0.031 0.000 2.870 284 D HA -0.210 4.429 4.640 -0.001 0.000 0.228 284 D C 1.123 177.373 176.300 -0.083 0.000 1.147 284 D CA 1.500 55.494 54.000 -0.009 0.000 0.757 284 D CB -1.222 39.578 40.800 -0.000 0.000 1.091 284 D HN 0.467 nan 8.370 nan 0.000 0.429 285 T N -2.595 111.849 114.554 -0.183 0.000 3.088 285 T HA 0.040 4.389 4.350 -0.001 0.000 0.259 285 T C 0.340 174.655 174.700 -0.642 0.000 1.122 285 T CA 0.717 62.565 62.100 -0.421 0.000 1.095 285 T CB 0.140 68.679 68.868 -0.550 0.000 0.930 285 T HN 0.306 nan 8.240 nan 0.000 0.508 286 Y N 0.997 121.305 120.300 0.013 0.000 2.576 286 Y HA 0.536 5.085 4.550 -0.001 0.000 0.346 286 Y C 0.593 176.514 175.900 0.034 0.000 1.018 286 Y CA -1.406 56.705 58.100 0.018 0.000 1.050 286 Y CB 1.396 39.867 38.460 0.018 0.000 1.280 286 Y HN 0.027 nan 8.280 nan 0.000 0.474 287 T N -2.556 112.115 114.554 0.195 0.000 2.874 287 T HA 0.232 4.582 4.350 -0.001 0.000 0.281 287 T C 1.044 175.819 174.700 0.125 0.000 0.994 287 T CA -0.693 61.483 62.100 0.127 0.000 1.015 287 T CB 1.431 70.351 68.868 0.087 0.000 1.028 287 T HN 0.804 nan 8.240 nan 0.000 0.523 288 K N 0.750 121.211 120.400 0.102 0.000 2.103 288 K HA -0.167 4.152 4.320 -0.001 0.000 0.207 288 K C 2.184 178.820 176.600 0.061 0.000 1.048 288 K CA 1.644 57.985 56.287 0.090 0.000 0.930 288 K CB -0.250 32.301 32.500 0.084 0.000 0.716 288 K HN 0.613 nan 8.250 nan 0.000 0.444 289 K N 0.713 121.143 120.400 0.051 0.000 2.097 289 K HA -0.154 4.165 4.320 -0.001 0.000 0.206 289 K C 2.158 178.769 176.600 0.020 0.000 1.049 289 K CA 1.741 58.046 56.287 0.030 0.000 0.933 289 K CB -0.020 32.495 32.500 0.026 0.000 0.717 289 K HN 0.303 nan 8.250 nan 0.000 0.442 290 Q N -0.557 119.265 119.800 0.037 0.000 2.079 290 Q HA -0.103 4.236 4.340 -0.001 0.000 0.200 290 Q C 1.992 177.969 176.000 -0.038 0.000 0.974 290 Q CA 1.503 57.314 55.803 0.014 0.000 0.840 290 Q CB 0.125 28.904 28.738 0.069 0.000 0.898 290 Q HN 0.141 nan 8.270 nan 0.000 0.430 291 V N 0.543 120.447 119.914 -0.017 0.000 2.307 291 V HA -0.241 3.879 4.120 -0.001 0.000 0.245 291 V C 2.065 178.121 176.094 -0.063 0.000 1.045 291 V CA 1.171 63.437 62.300 -0.057 0.000 1.024 291 V CB -0.385 31.442 31.823 0.007 0.000 0.651 291 V HN 0.317 nan 8.190 nan 0.000 0.449 292 L N -0.127 121.082 121.223 -0.024 0.000 2.046 292 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 292 L C 2.591 179.453 176.870 -0.013 0.000 1.077 292 L CA 1.801 56.631 54.840 -0.016 0.000 0.747 292 L CB -1.208 40.855 42.059 0.006 0.000 0.896 292 L HN 0.267 nan 8.230 nan 0.000 0.432 293 R N -1.402 119.083 120.500 -0.025 0.000 2.115 293 R HA -0.117 4.222 4.340 -0.001 0.000 0.230 293 R C 2.071 178.361 176.300 -0.018 0.000 1.111 293 R CA 1.083 57.164 56.100 -0.032 0.000 0.976 293 R CB -0.615 29.657 30.300 -0.047 0.000 0.870 293 R HN 0.308 nan 8.270 nan 0.000 0.445 294 M N 1.339 120.900 119.600 -0.066 0.000 2.200 294 M HA -0.100 4.379 4.480 -0.001 0.000 0.265 294 M C 2.006 178.223 176.300 -0.138 0.000 1.066 294 M CA 1.594 56.824 55.300 -0.118 0.000 1.127 294 M CB -0.244 32.235 32.600 -0.203 0.000 1.379 294 M HN 0.109 nan 8.290 nan 0.000 0.420 295 E N -1.229 118.899 120.200 -0.120 0.000 2.070 295 E HA -0.343 4.006 4.350 -0.001 0.000 0.197 295 E C 2.024 178.558 176.600 -0.111 0.000 1.004 295 E CA 2.005 58.324 56.400 -0.136 0.000 0.805 295 E CB -0.404 29.230 29.700 -0.111 0.000 0.744 295 E HN 0.805 nan 8.360 nan 0.000 0.451 296 H N -0.565 118.428 119.070 -0.129 0.000 2.353 296 H HA -0.129 4.426 4.556 -0.001 0.000 0.300 296 H C 2.107 177.371 175.328 -0.108 0.000 1.090 296 H CA 1.565 57.548 56.048 -0.110 0.000 1.327 296 H CB -0.030 29.704 29.762 -0.046 0.000 1.383 296 H HN 0.234 nan 8.280 nan 0.000 0.508 297 L N 0.039 121.341 121.223 0.132 0.000 2.056 297 L HA -0.117 4.222 4.340 -0.001 0.000 0.207 297 L C 2.280 179.211 176.870 0.101 0.000 1.078 297 L CA 1.208 56.127 54.840 0.132 0.000 0.749 297 L CB -0.646 41.507 42.059 0.156 0.000 0.901 297 L HN 0.255 nan 8.230 nan 0.000 0.433 298 V N -0.422 119.469 119.914 -0.037 0.000 2.287 298 V HA -0.328 3.791 4.120 -0.001 0.000 0.248 298 V C 2.587 178.566 176.094 -0.191 0.000 1.053 298 V CA 2.032 64.280 62.300 -0.086 0.000 1.027 298 V CB -0.590 31.036 31.823 -0.328 0.000 0.646 298 V HN 0.419 nan 8.190 nan 0.000 0.447 299 L N -0.043 120.953 121.223 -0.378 0.000 2.013 299 L HA -0.263 4.076 4.340 -0.001 0.000 0.212 299 L C 2.680 179.186 176.870 -0.607 0.000 1.073 299 L CA 2.271 56.688 54.840 -0.706 0.000 0.753 299 L CB -0.657 40.765 42.059 -1.063 0.000 0.890 299 L HN 0.343 nan 8.230 nan 0.000 0.432 300 K N 0.066 120.240 120.400 -0.377 0.000 2.032 300 K HA -0.180 4.139 4.320 -0.001 0.000 0.209 300 K C 1.958 178.509 176.600 -0.081 0.000 1.048 300 K CA 1.851 58.043 56.287 -0.158 0.000 0.927 300 K CB -0.082 32.382 32.500 -0.059 0.000 0.712 300 K HN 0.140 nan 8.250 nan 0.000 0.441 301 V N 1.861 121.744 119.914 -0.053 0.000 2.427 301 V HA -0.201 3.918 4.120 -0.001 0.000 0.248 301 V C 2.194 178.248 176.094 -0.067 0.000 1.051 301 V CA 1.379 63.645 62.300 -0.056 0.000 1.048 301 V CB -0.278 31.503 31.823 -0.070 0.000 0.666 301 V HN 0.328 nan 8.190 nan 0.000 0.456 302 L N 0.818 121.987 121.223 -0.090 0.000 2.599 302 L HA 0.036 4.375 4.340 -0.001 0.000 0.230 302 L C 1.322 178.137 176.870 -0.091 0.000 1.141 302 L CA 0.838 55.610 54.840 -0.113 0.000 0.877 302 L CB -1.170 40.761 42.059 -0.214 0.000 1.009 302 L HN 0.695 nan 8.230 nan 0.000 0.447 303 T N -3.476 111.042 114.554 -0.061 0.000 3.795 303 T HA -0.323 4.026 4.350 -0.001 0.000 0.370 303 T C 0.389 175.194 174.700 0.176 0.000 0.761 303 T CA 0.593 62.734 62.100 0.070 0.000 1.923 303 T CB -2.786 66.117 68.868 0.059 0.000 1.795 303 T HN 0.367 nan 8.240 nan 0.000 0.762 304 F N -1.294 118.587 119.950 -0.115 0.000 3.079 304 F HA -0.179 4.347 4.527 -0.001 0.000 0.285 304 F C 0.654 176.384 175.800 -0.116 0.000 0.819 304 F CA 1.316 59.245 58.000 -0.120 0.000 1.067 304 F CB -1.344 37.608 39.000 -0.080 0.000 1.263 304 F HN 0.515 nan 8.300 nan 0.000 0.458 305 D N 1.706 122.098 120.400 -0.014 0.000 2.468 305 D HA 0.357 4.997 4.640 -0.001 0.000 0.218 305 D C 1.077 177.290 176.300 -0.144 0.000 1.155 305 D CA -0.031 53.947 54.000 -0.036 0.000 0.924 305 D CB 0.589 41.380 40.800 -0.015 0.000 1.029 305 D HN 0.317 nan 8.370 nan 0.000 0.515 306 L N 0.515 121.616 121.223 -0.204 0.000 2.781 306 L HA 0.221 4.560 4.340 -0.001 0.000 0.245 306 L C 1.264 177.826 176.870 -0.513 0.000 1.118 306 L CA 0.029 54.619 54.840 -0.417 0.000 0.918 306 L CB 0.512 42.235 42.059 -0.559 0.000 1.246 306 L HN 0.180 nan 8.230 nan 0.000 0.526 307 A N 1.405 124.029 122.820 -0.328 0.000 3.118 307 A HA 0.600 4.919 4.320 -0.001 0.000 0.256 307 A C 0.674 178.214 177.584 -0.072 0.000 1.667 307 A CA -0.183 51.735 52.037 -0.198 0.000 1.338 307 A CB -0.628 18.460 19.000 0.146 0.000 1.127 307 A HN 0.192 nan 8.150 nan 0.000 0.634 308 A N 1.964 124.736 122.820 -0.081 0.000 2.366 308 A HA 0.638 4.957 4.320 -0.001 0.000 0.272 308 A C -2.579 174.982 177.584 -0.037 0.000 1.135 308 A CA -1.460 50.562 52.037 -0.025 0.000 0.804 308 A CB -0.017 19.001 19.000 0.030 0.000 1.064 308 A HN 0.422 nan 8.150 nan 0.000 0.499 309 P HA 0.288 nan 4.420 nan 0.000 0.271 309 P C 0.083 177.392 177.300 0.015 0.000 1.216 309 P CA 0.170 63.234 63.100 -0.061 0.000 0.776 309 P CB 1.023 32.709 31.700 -0.023 0.000 0.881 310 T N -1.944 112.592 114.554 -0.031 0.000 2.910 310 T HA 0.294 4.643 4.350 -0.001 0.000 0.287 310 T C 1.092 175.825 174.700 0.055 0.000 1.050 310 T CA -0.750 61.361 62.100 0.018 0.000 1.011 310 T CB 0.446 69.276 68.868 -0.064 0.000 1.195 310 T HN -0.039 nan 8.240 nan 0.000 0.540 311 V N 1.439 121.375 119.914 0.037 0.000 2.324 311 V HA -0.196 3.923 4.120 -0.001 0.000 0.250 311 V C 2.820 178.787 176.094 -0.211 0.000 1.060 311 V CA 2.571 64.861 62.300 -0.018 0.000 1.042 311 V CB -1.320 30.512 31.823 0.015 0.000 0.650 311 V HN 1.007 nan 8.190 nan 0.000 0.450 312 N N -0.084 118.312 118.700 -0.508 0.000 2.149 312 N HA -0.216 4.524 4.740 -0.001 0.000 0.188 312 N C 1.890 177.198 175.510 -0.337 0.000 1.019 312 N CA 1.752 54.503 53.050 -0.498 0.000 0.857 312 N CB -0.143 37.886 38.487 -0.763 0.000 0.997 312 N HN 0.602 nan 8.380 nan 0.000 0.426 313 Q N -1.384 118.235 119.800 -0.303 0.000 2.083 313 Q HA -0.021 4.319 4.340 -0.001 0.000 0.198 313 Q C 1.614 177.355 176.000 -0.431 0.000 0.969 313 Q CA 1.268 56.874 55.803 -0.328 0.000 0.838 313 Q CB -0.139 28.384 28.738 -0.358 0.000 0.900 313 Q HN 0.398 nan 8.270 nan 0.000 0.436 314 F N 0.622 120.346 119.950 -0.377 0.000 2.171 314 F HA -0.178 4.349 4.527 -0.001 0.000 0.300 314 F C 1.978 177.164 175.800 -1.023 0.000 1.090 314 F CA 0.924 58.542 58.000 -0.637 0.000 1.293 314 F CB -0.303 38.356 39.000 -0.569 0.000 1.013 314 F HN 0.025 nan 8.300 nan 0.000 0.486 315 L N -0.574 120.290 121.223 -0.598 0.000 1.971 315 L HA -0.295 4.045 4.340 -0.001 0.000 0.215 315 L C 2.451 178.620 176.870 -1.168 0.000 1.072 315 L CA 1.995 56.324 54.840 -0.852 0.000 0.758 315 L CB -1.313 40.334 42.059 -0.686 0.000 0.889 315 L HN 0.132 nan 8.230 nan 0.000 0.433 316 T N -1.012 113.087 114.554 -0.759 0.000 2.685 316 T HA -0.254 4.095 4.350 -0.001 0.000 0.268 316 T C 1.882 176.418 174.700 -0.273 0.000 1.034 316 T CA 1.361 63.200 62.100 -0.434 0.000 1.149 316 T CB -0.231 68.531 68.868 -0.176 0.000 0.860 316 T HN 0.336 nan 8.240 nan 0.000 0.449 317 Q N -0.004 119.631 119.800 -0.274 0.000 2.050 317 Q HA -0.073 4.266 4.340 -0.001 0.000 0.202 317 Q C 2.239 178.216 176.000 -0.038 0.000 0.980 317 Q CA 1.358 57.086 55.803 -0.125 0.000 0.840 317 Q CB -0.606 28.094 28.738 -0.064 0.000 0.898 317 Q HN 0.586 nan 8.270 nan 0.000 0.424 318 Y N -0.098 120.019 120.300 -0.304 0.000 2.224 318 Y HA -0.159 4.391 4.550 -0.001 0.000 0.289 318 Y C 2.168 177.848 175.900 -0.367 0.000 1.146 318 Y CA 0.112 57.947 58.100 -0.441 0.000 1.182 318 Y CB -0.832 37.273 38.460 -0.592 0.000 0.983 318 Y HN 0.045 nan 8.280 nan 0.000 0.524 319 F N -0.383 119.443 119.950 -0.207 0.000 2.333 319 F HA -0.166 4.360 4.527 -0.001 0.000 0.300 319 F C 2.138 177.953 175.800 0.026 0.000 1.083 319 F CA 0.394 58.319 58.000 -0.124 0.000 1.395 319 F CB -1.390 37.591 39.000 -0.032 0.000 1.056 319 F HN 0.050 nan 8.300 nan 0.000 0.529 320 L N -0.997 120.362 121.223 0.227 0.000 2.265 320 L HA -0.216 4.123 4.340 -0.001 0.000 0.215 320 L C 1.801 178.748 176.870 0.128 0.000 1.117 320 L CA 1.163 56.086 54.840 0.138 0.000 0.782 320 L CB -0.712 41.357 42.059 0.017 0.000 0.914 320 L HN 0.293 nan 8.230 nan 0.000 0.441 321 H N -0.858 118.236 119.070 0.040 0.000 2.526 321 H HA 0.162 4.717 4.556 -0.001 0.000 0.274 321 H C 0.403 175.806 175.328 0.125 0.000 0.999 321 H CA -0.306 55.766 56.048 0.040 0.000 1.157 321 H CB 0.422 30.169 29.762 -0.025 0.000 1.407 321 H HN 0.444 nan 8.280 nan 0.000 0.568 322 Q N 1.687 121.659 119.800 0.286 0.000 2.352 322 Q HA 0.064 4.403 4.340 -0.001 0.000 0.260 322 Q C -0.434 175.636 176.000 0.116 0.000 0.976 322 Q CA 0.313 56.261 55.803 0.243 0.000 0.881 322 Q CB 0.915 29.792 28.738 0.232 0.000 1.235 322 Q HN 0.400 nan 8.270 nan 0.000 0.419 323 Q N 2.131 121.981 119.800 0.085 0.000 2.533 323 Q HA 0.386 4.725 4.340 -0.001 0.000 0.251 323 Q C -2.349 173.668 176.000 0.029 0.000 0.966 323 Q CA -1.277 54.551 55.803 0.040 0.000 0.714 323 Q CB 1.011 29.764 28.738 0.024 0.000 1.284 323 Q HN 0.399 nan 8.270 nan 0.000 0.478 324 P HA 0.602 nan 4.420 nan 0.000 0.284 324 P C -0.820 176.498 177.300 0.030 0.000 1.287 324 P CA -0.878 62.235 63.100 0.021 0.000 0.824 324 P CB 0.826 32.530 31.700 0.007 0.000 1.180 325 A N 1.494 124.331 122.820 0.027 0.000 2.546 325 A HA 0.162 4.481 4.320 -0.001 0.000 0.243 325 A C 0.408 177.984 177.584 -0.014 0.000 1.063 325 A CA 0.089 52.137 52.037 0.018 0.000 0.757 325 A CB -0.777 18.230 19.000 0.012 0.000 0.991 325 A HN 0.631 nan 8.150 nan 0.000 0.503 326 N N 1.634 120.314 118.700 -0.033 0.000 2.461 326 N HA 0.166 4.905 4.740 -0.001 0.000 0.284 326 N C 0.509 175.959 175.510 -0.100 0.000 1.049 326 N CA -0.081 52.933 53.050 -0.060 0.000 0.889 326 N CB 1.617 40.080 38.487 -0.039 0.000 1.365 326 N HN 0.732 nan 8.380 nan 0.000 0.499 327 C N 3.052 122.272 119.300 -0.132 0.000 2.539 327 C HA 0.261 4.721 4.460 -0.001 0.000 0.268 327 C C 1.906 176.823 174.990 -0.121 0.000 1.395 327 C CA -0.076 58.871 59.018 -0.119 0.000 1.757 327 C CB -0.497 27.206 27.740 -0.062 0.000 1.851 327 C HN 0.648 nan 8.230 nan 0.000 0.545 328 K N 1.225 121.506 120.400 -0.199 0.000 2.103 328 K HA -0.003 4.316 4.320 -0.001 0.000 0.204 328 K C 2.085 178.707 176.600 0.036 0.000 1.052 328 K CA 1.164 57.424 56.287 -0.045 0.000 0.945 328 K CB -0.104 32.355 32.500 -0.070 0.000 0.722 328 K HN 0.473 nan 8.250 nan 0.000 0.443 329 V N 1.824 121.733 119.914 -0.008 0.000 2.427 329 V HA -0.223 3.896 4.120 -0.001 0.000 0.248 329 V C 1.946 178.066 176.094 0.043 0.000 1.051 329 V CA 1.719 64.039 62.300 0.034 0.000 1.048 329 V CB -0.355 31.488 31.823 0.033 0.000 0.666 329 V HN 0.332 nan 8.190 nan 0.000 0.456 330 E N -0.024 120.100 120.200 -0.128 0.000 2.047 330 E HA -0.165 4.184 4.350 -0.001 0.000 0.191 330 E C 2.441 179.110 176.600 0.115 0.000 0.987 330 E CA 1.547 57.727 56.400 -0.366 0.000 0.799 330 E CB -0.222 29.115 29.700 -0.605 0.000 0.752 330 E HN 0.480 nan 8.360 nan 0.000 0.449 331 S N 0.949 116.785 115.700 0.227 0.000 2.382 331 S HA -0.135 4.335 4.470 -0.001 0.000 0.228 331 S C 1.871 176.632 174.600 0.269 0.000 1.027 331 S CA 0.695 59.121 58.200 0.377 0.000 0.991 331 S CB -0.121 63.380 63.200 0.502 0.000 0.823 331 S HN 0.132 nan 8.310 nan 0.000 0.469 332 L N 1.676 123.013 121.223 0.191 0.000 2.095 332 L HA 0.223 4.562 4.340 -0.001 0.000 0.204 332 L C 2.256 179.195 176.870 0.114 0.000 1.080 332 L CA 1.644 56.554 54.840 0.117 0.000 0.759 332 L CB -1.041 41.075 42.059 0.094 0.000 0.914 332 L HN 0.208 nan 8.230 nan 0.000 0.439 333 A N -0.666 122.280 122.820 0.210 0.000 1.969 333 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 333 A C 2.171 179.859 177.584 0.174 0.000 1.169 333 A CA 1.822 54.012 52.037 0.255 0.000 0.635 333 A CB -0.472 18.861 19.000 0.555 0.000 0.810 333 A HN 0.461 nan 8.150 nan 0.000 0.445 334 M N -1.674 118.060 119.600 0.224 0.000 2.077 334 M HA -0.062 4.417 4.480 -0.001 0.000 0.261 334 M C 2.125 178.342 176.300 -0.139 0.000 1.070 334 M CA 1.281 56.669 55.300 0.147 0.000 1.125 334 M CB -1.451 31.339 32.600 0.316 0.000 1.339 334 M HN 0.520 nan 8.290 nan 0.000 0.409 335 F N 1.785 121.328 119.950 -0.678 0.000 2.045 335 F HA -0.282 4.245 4.527 -0.001 0.000 0.297 335 F C 2.144 177.608 175.800 -0.559 0.000 1.114 335 F CA 1.872 59.204 58.000 -1.113 0.000 1.207 335 F CB -0.807 37.626 39.000 -0.945 0.000 0.964 335 F HN 0.038 nan 8.300 nan 0.000 0.486 336 L N -0.391 120.526 121.223 -0.511 0.000 2.093 336 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 336 L C 2.783 179.398 176.870 -0.425 0.000 1.085 336 L CA 1.272 55.766 54.840 -0.575 0.000 0.755 336 L CB -1.462 40.393 42.059 -0.340 0.000 0.904 336 L HN 0.372 nan 8.230 nan 0.000 0.435 337 G N -0.753 107.902 108.800 -0.241 0.000 2.422 337 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.218 337 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.218 337 G C 1.458 176.279 174.900 -0.132 0.000 1.140 337 G CA 0.327 45.349 45.100 -0.131 0.000 0.775 337 G HN 0.369 nan 8.290 nan 0.000 0.545 338 E N -0.036 120.051 120.200 -0.188 0.000 2.072 338 E HA 0.016 4.366 4.350 -0.001 0.000 0.191 338 E C 2.558 178.954 176.600 -0.341 0.000 0.985 338 E CA 0.196 56.454 56.400 -0.237 0.000 0.801 338 E CB -0.169 29.440 29.700 -0.152 0.000 0.750 338 E HN 0.347 nan 8.360 nan 0.000 0.452 339 L N 1.132 122.050 121.223 -0.509 0.000 2.089 339 L HA -0.265 4.075 4.340 -0.001 0.000 0.213 339 L C 2.702 179.326 176.870 -0.410 0.000 1.079 339 L CA 1.584 56.123 54.840 -0.502 0.000 0.758 339 L CB -0.723 40.948 42.059 -0.647 0.000 0.891 339 L HN 0.245 nan 8.230 nan 0.000 0.433 340 S N -0.268 115.126 115.700 -0.511 0.000 2.423 340 S HA -0.114 4.355 4.470 -0.001 0.000 0.231 340 S C 1.884 176.321 174.600 -0.271 0.000 1.014 340 S CA 0.653 58.433 58.200 -0.701 0.000 0.965 340 S CB -0.531 62.132 63.200 -0.895 0.000 0.785 340 S HN 0.414 nan 8.310 nan 0.000 0.495 341 L N 0.642 121.742 121.223 -0.204 0.000 2.191 341 L HA -0.022 4.317 4.340 -0.001 0.000 0.212 341 L C 2.386 179.232 176.870 -0.039 0.000 1.103 341 L CA 0.811 55.582 54.840 -0.115 0.000 0.769 341 L CB -0.561 41.376 42.059 -0.204 0.000 0.908 341 L HN 0.351 nan 8.230 nan 0.000 0.438 342 I N -0.670 119.867 120.570 -0.055 0.000 2.406 342 I HA -0.105 4.064 4.170 -0.001 0.000 0.249 342 I C 0.301 176.475 176.117 0.095 0.000 1.122 342 I CA 1.121 62.423 61.300 0.003 0.000 1.431 342 I CB -0.411 37.539 38.000 -0.084 0.000 1.087 342 I HN 0.203 nan 8.210 nan 0.000 0.424 343 D N 1.564 122.059 120.400 0.157 0.000 2.477 343 D HA 0.351 4.990 4.640 -0.001 0.000 0.239 343 D C 1.207 177.628 176.300 0.201 0.000 1.102 343 D CA 0.005 54.134 54.000 0.215 0.000 0.901 343 D CB 1.856 42.830 40.800 0.291 0.000 1.026 343 D HN -0.012 nan 8.370 nan 0.000 0.515 344 A N 2.452 125.332 122.820 0.101 0.000 1.896 344 A HA -0.218 4.101 4.320 -0.001 0.000 0.220 344 A C 1.091 178.658 177.584 -0.028 0.000 1.206 344 A CA 1.374 53.433 52.037 0.036 0.000 0.647 344 A CB -0.169 18.803 19.000 -0.047 0.000 0.828 344 A HN 0.429 nan 8.150 nan 0.000 0.455 345 D N -1.095 119.270 120.400 -0.058 0.000 2.313 345 D HA 0.390 5.030 4.640 -0.001 0.000 0.239 345 D C -1.831 174.377 176.300 -0.153 0.000 1.142 345 D CA -2.021 51.907 54.000 -0.119 0.000 0.847 345 D CB 1.275 42.011 40.800 -0.107 0.000 1.082 345 D HN 0.117 nan 8.370 nan 0.000 0.480 346 P HA 0.045 nan 4.420 nan 0.000 0.267 346 P C 0.557 177.623 177.300 -0.391 0.000 1.289 346 P CA 0.076 62.938 63.100 -0.396 0.000 0.866 346 P CB 0.165 31.607 31.700 -0.430 0.000 1.309 347 Y N -0.259 120.049 120.300 0.014 0.000 2.497 347 Y HA -0.030 4.520 4.550 -0.001 0.000 0.292 347 Y C 1.992 177.891 175.900 -0.002 0.000 1.137 347 Y CA 0.516 58.666 58.100 0.083 0.000 1.285 347 Y CB -0.950 37.572 38.460 0.102 0.000 0.991 347 Y HN -0.132 nan 8.280 nan 0.000 0.556 348 L N 0.279 121.520 121.223 0.030 0.000 2.465 348 L HA -0.103 4.236 4.340 -0.001 0.000 0.224 348 L C 1.806 178.608 176.870 -0.114 0.000 1.145 348 L CA 1.212 56.052 54.840 -0.001 0.000 0.834 348 L CB -0.636 41.417 42.059 -0.010 0.000 0.944 348 L HN 0.125 nan 8.230 nan 0.000 0.451 349 K N -1.395 118.815 120.400 -0.317 0.000 2.283 349 K HA -0.076 4.243 4.320 -0.001 0.000 0.202 349 K C -0.337 175.967 176.600 -0.493 0.000 1.048 349 K CA 0.691 56.676 56.287 -0.504 0.000 0.948 349 K CB -0.008 31.990 32.500 -0.837 0.000 0.742 349 K HN 0.131 nan 8.250 nan 0.000 0.458 350 Y N 0.636 120.940 120.300 0.006 0.000 2.409 350 Y HA 0.294 4.843 4.550 -0.001 0.000 0.339 350 Y C 0.424 176.319 175.900 -0.009 0.000 1.033 350 Y CA -1.281 56.811 58.100 -0.013 0.000 1.094 350 Y CB 0.801 39.266 38.460 0.009 0.000 1.210 350 Y HN -0.206 nan 8.280 nan 0.000 0.456 351 L N 4.895 126.187 121.223 0.115 0.000 2.467 351 L HA 0.099 4.438 4.340 -0.001 0.000 0.270 351 L C -1.244 175.636 176.870 0.016 0.000 1.205 351 L CA -1.400 53.468 54.840 0.046 0.000 0.828 351 L CB 0.396 42.458 42.059 0.004 0.000 1.101 351 L HN 0.474 nan 8.230 nan 0.000 0.479 352 P HA -0.182 nan 4.420 nan 0.000 0.216 352 P C 1.506 178.687 177.300 -0.198 0.000 1.150 352 P CA 1.497 64.600 63.100 0.005 0.000 0.843 352 P CB 0.024 31.828 31.700 0.173 0.000 0.787 353 S N -1.348 114.009 115.700 -0.572 0.000 2.402 353 S HA -0.085 4.384 4.470 -0.001 0.000 0.229 353 S C 1.976 176.505 174.600 -0.117 0.000 1.021 353 S CA 1.209 58.932 58.200 -0.795 0.000 0.974 353 S CB -1.617 60.976 63.200 -1.011 0.000 0.800 353 S HN -0.019 nan 8.310 nan 0.000 0.484 354 V N 2.064 121.865 119.914 -0.187 0.000 2.302 354 V HA -0.016 4.104 4.120 -0.001 0.000 0.243 354 V C 2.466 178.411 176.094 -0.250 0.000 1.036 354 V CA 1.528 63.630 62.300 -0.331 0.000 1.020 354 V CB -0.726 30.886 31.823 -0.353 0.000 0.657 354 V HN 0.448 nan 8.190 nan 0.000 0.453 355 I N 0.841 121.324 120.570 -0.145 0.000 2.208 355 I HA -0.289 3.880 4.170 -0.001 0.000 0.245 355 I C 2.686 178.762 176.117 -0.070 0.000 1.097 355 I CA 1.669 62.899 61.300 -0.117 0.000 1.363 355 I CB -0.603 37.375 38.000 -0.036 0.000 1.051 355 I HN 0.299 nan 8.210 nan 0.000 0.413 356 A N 0.893 123.706 122.820 -0.012 0.000 1.940 356 A HA -0.143 4.176 4.320 -0.001 0.000 0.219 356 A C 2.435 180.189 177.584 0.284 0.000 1.176 356 A CA 1.935 54.027 52.037 0.091 0.000 0.631 356 A CB -1.420 17.577 19.000 -0.005 0.000 0.814 356 A HN 0.482 nan 8.150 nan 0.000 0.446 357 G N -0.464 108.445 108.800 0.183 0.000 2.433 357 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.216 357 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.216 357 G C 1.792 176.484 174.900 -0.346 0.000 1.186 357 G CA 1.584 46.524 45.100 -0.267 0.000 0.779 357 G HN 0.804 nan 8.290 nan 0.000 0.543 358 A N 1.267 123.927 122.820 -0.267 0.000 1.877 358 A HA 0.219 4.538 4.320 -0.001 0.000 0.216 358 A C 2.864 180.445 177.584 -0.005 0.000 1.186 358 A CA 2.522 54.455 52.037 -0.173 0.000 0.620 358 A CB -0.997 17.878 19.000 -0.208 0.000 0.822 358 A HN 0.902 nan 8.150 nan 0.000 0.443 359 A N -1.239 121.596 122.820 0.025 0.000 1.917 359 A HA -0.115 4.205 4.320 -0.001 0.000 0.219 359 A C 2.065 179.796 177.584 0.246 0.000 1.182 359 A CA 1.880 53.966 52.037 0.082 0.000 0.633 359 A CB -0.744 18.290 19.000 0.056 0.000 0.819 359 A HN 0.668 nan 8.150 nan 0.000 0.448 360 F N 0.123 120.186 119.950 0.189 0.000 2.113 360 F HA -0.118 4.408 4.527 -0.001 0.000 0.297 360 F C 2.185 178.167 175.800 0.304 0.000 1.103 360 F CA 1.979 60.182 58.000 0.339 0.000 1.248 360 F CB -0.935 38.390 39.000 0.543 0.000 0.999 360 F HN 0.512 nan 8.300 nan 0.000 0.475 361 H N -0.167 118.964 119.070 0.100 0.000 2.290 361 H HA -0.195 4.361 4.556 -0.001 0.000 0.298 361 H C 2.142 177.480 175.328 0.017 0.000 1.087 361 H CA 2.490 58.534 56.048 -0.007 0.000 1.291 361 H CB -0.741 28.978 29.762 -0.071 0.000 1.369 361 H HN 0.281 nan 8.280 nan 0.000 0.492 362 L N 0.368 121.556 121.223 -0.057 0.000 2.079 362 L HA -0.060 4.280 4.340 -0.001 0.000 0.210 362 L C 2.464 179.353 176.870 0.031 0.000 1.081 362 L CA 2.017 56.845 54.840 -0.020 0.000 0.752 362 L CB -1.324 40.789 42.059 0.091 0.000 0.896 362 L HN 0.449 nan 8.230 nan 0.000 0.433 363 A N -1.072 121.771 122.820 0.038 0.000 1.898 363 A HA -0.160 4.159 4.320 -0.001 0.000 0.216 363 A C 2.192 179.773 177.584 -0.005 0.000 1.181 363 A CA 1.645 53.717 52.037 0.059 0.000 0.620 363 A CB -0.899 18.187 19.000 0.143 0.000 0.819 363 A HN 0.413 nan 8.150 nan 0.000 0.442 364 L N -1.498 119.657 121.223 -0.114 0.000 2.012 364 L HA -0.168 4.172 4.340 -0.001 0.000 0.210 364 L C 2.309 179.118 176.870 -0.103 0.000 1.073 364 L CA 2.336 57.076 54.840 -0.166 0.000 0.748 364 L CB -1.145 40.715 42.059 -0.332 0.000 0.891 364 L HN 0.559 nan 8.230 nan 0.000 0.431 365 Y N -0.061 120.063 120.300 -0.293 0.000 2.145 365 Y HA -0.255 4.294 4.550 -0.001 0.000 0.286 365 Y C 2.505 178.338 175.900 -0.112 0.000 1.145 365 Y CA 2.338 60.289 58.100 -0.248 0.000 1.148 365 Y CB -0.777 37.427 38.460 -0.426 0.000 0.981 365 Y HN 0.205 nan 8.280 nan 0.000 0.507 366 T N -0.255 114.264 114.554 -0.058 0.000 2.665 366 T HA -0.209 4.141 4.350 -0.001 0.000 0.268 366 T C 2.017 176.663 174.700 -0.090 0.000 1.035 366 T CA 2.083 64.154 62.100 -0.048 0.000 1.151 366 T CB -0.787 68.184 68.868 0.172 0.000 0.862 366 T HN 0.222 nan 8.240 nan 0.000 0.438 367 V N 1.374 121.255 119.914 -0.056 0.000 2.488 367 V HA -0.064 4.055 4.120 -0.001 0.000 0.246 367 V C 2.631 178.676 176.094 -0.082 0.000 1.046 367 V CA 1.970 64.241 62.300 -0.049 0.000 1.053 367 V CB -0.641 31.168 31.823 -0.023 0.000 0.679 367 V HN 0.776 nan 8.190 nan 0.000 0.458 368 T N -5.064 109.426 114.554 -0.108 0.000 2.969 368 T HA 0.370 4.720 4.350 -0.001 0.000 0.258 368 T C 1.541 176.172 174.700 -0.115 0.000 0.962 368 T CA 1.088 63.134 62.100 -0.091 0.000 0.903 368 T CB 1.057 69.888 68.868 -0.060 0.000 1.177 368 T HN 0.891 nan 8.240 nan 0.000 0.511 369 G N 1.514 110.195 108.800 -0.199 0.000 2.184 369 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.264 369 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.264 369 G C 0.057 174.967 174.900 0.016 0.000 0.975 369 G CA 0.504 45.484 45.100 -0.200 0.000 0.642 369 G HN 0.730 nan 8.290 nan 0.000 0.536 370 Q N -0.126 119.681 119.800 0.010 0.000 2.414 370 Q HA 0.647 4.986 4.340 -0.001 0.000 0.206 370 Q C 0.331 176.393 176.000 0.103 0.000 1.058 370 Q CA 0.547 56.383 55.803 0.054 0.000 1.025 370 Q CB 1.015 29.757 28.738 0.006 0.000 1.196 370 Q HN 0.312 nan 8.270 nan 0.000 0.586 371 S N -1.054 114.720 115.700 0.123 0.000 2.588 371 S HA 0.209 4.679 4.470 -0.001 0.000 0.275 371 S C -1.776 173.009 174.600 0.307 0.000 1.130 371 S CA -0.768 57.605 58.200 0.287 0.000 0.855 371 S CB 0.686 64.061 63.200 0.291 0.000 1.116 371 S HN 0.671 nan 8.310 nan 0.000 0.472 372 W N 6.307 127.771 121.300 0.272 0.000 2.707 372 W HA 0.053 4.712 4.660 -0.001 0.000 0.377 372 W C -2.373 174.171 176.519 0.042 0.000 1.191 372 W CA -0.686 56.711 57.345 0.087 0.000 1.218 372 W CB 0.198 29.652 29.460 -0.009 0.000 1.291 372 W HN 0.472 nan 8.180 nan 0.000 0.593 373 P HA -0.017 nan 4.420 nan 0.000 0.272 373 P C 0.093 177.197 177.300 -0.326 0.000 1.230 373 P CA 0.405 63.386 63.100 -0.197 0.000 0.788 373 P CB 1.005 32.639 31.700 -0.109 0.000 0.949 374 E N 0.727 120.827 120.200 -0.166 0.000 2.152 374 E HA -0.130 4.220 4.350 -0.001 0.000 0.192 374 E C 2.010 178.522 176.600 -0.146 0.000 0.983 374 E CA 1.429 57.743 56.400 -0.144 0.000 0.818 374 E CB -0.463 29.198 29.700 -0.064 0.000 0.758 374 E HN 0.432 nan 8.360 nan 0.000 0.467 375 S N 0.442 116.084 115.700 -0.097 0.000 2.393 375 S HA -0.274 4.195 4.470 -0.001 0.000 0.234 375 S C 1.907 176.428 174.600 -0.132 0.000 1.064 375 S CA 1.441 59.631 58.200 -0.017 0.000 1.088 375 S CB -0.537 62.769 63.200 0.175 0.000 0.939 375 S HN 0.249 nan 8.310 nan 0.000 0.448 376 L N 0.230 121.197 121.223 -0.426 0.000 2.249 376 L HA 0.191 4.530 4.340 -0.001 0.000 0.207 376 L C 2.403 178.964 176.870 -0.515 0.000 1.090 376 L CA 0.481 54.878 54.840 -0.739 0.000 0.802 376 L CB -0.394 40.800 42.059 -1.442 0.000 0.947 376 L HN 0.248 nan 8.230 nan 0.000 0.453 377 I N -0.158 120.146 120.570 -0.442 0.000 2.208 377 I HA -0.325 3.844 4.170 -0.001 0.000 0.245 377 I C 2.699 178.783 176.117 -0.056 0.000 1.097 377 I CA 1.442 62.679 61.300 -0.104 0.000 1.363 377 I CB -0.166 37.807 38.000 -0.046 0.000 1.051 377 I HN 0.174 nan 8.210 nan 0.000 0.413 378 R N 0.425 120.872 120.500 -0.088 0.000 2.066 378 R HA -0.159 4.180 4.340 -0.001 0.000 0.232 378 R C 2.355 178.624 176.300 -0.052 0.000 1.131 378 R CA 1.362 57.434 56.100 -0.047 0.000 0.955 378 R CB -0.261 30.019 30.300 -0.034 0.000 0.851 378 R HN 0.203 nan 8.270 nan 0.000 0.432 379 K N -0.077 120.266 120.400 -0.095 0.000 2.002 379 K HA -0.144 4.176 4.320 -0.001 0.000 0.209 379 K C 1.965 178.507 176.600 -0.097 0.000 1.048 379 K CA 2.058 58.281 56.287 -0.107 0.000 0.930 379 K CB -0.063 32.312 32.500 -0.209 0.000 0.714 379 K HN 0.331 nan 8.250 nan 0.000 0.438 380 T N -3.611 110.849 114.554 -0.157 0.000 3.054 380 T HA 0.130 4.480 4.350 -0.001 0.000 0.259 380 T C 1.417 175.931 174.700 -0.309 0.000 1.092 380 T CA 0.789 62.776 62.100 -0.190 0.000 1.121 380 T CB 0.100 68.824 68.868 -0.240 0.000 0.912 380 T HN 0.436 nan 8.240 nan 0.000 0.489 381 G N 0.752 109.479 108.800 -0.122 0.000 2.168 381 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.263 381 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.263 381 G C -0.274 174.678 174.900 0.087 0.000 0.977 381 G CA 0.271 45.350 45.100 -0.035 0.000 0.659 381 G HN 0.612 nan 8.290 nan 0.000 0.533 382 Y N 2.216 122.621 120.300 0.176 0.000 2.477 382 Y HA 0.516 5.065 4.550 -0.001 0.000 0.349 382 Y C 1.403 177.467 175.900 0.274 0.000 0.977 382 Y CA -0.971 57.232 58.100 0.172 0.000 1.214 382 Y CB 0.273 38.818 38.460 0.142 0.000 1.124 382 Y HN 0.307 nan 8.280 nan 0.000 0.521 383 T N -0.317 114.413 114.554 0.294 0.000 2.856 383 T HA 0.081 4.431 4.350 -0.001 0.000 0.306 383 T C 1.231 176.003 174.700 0.119 0.000 1.062 383 T CA -0.688 61.540 62.100 0.213 0.000 1.083 383 T CB 0.865 69.795 68.868 0.104 0.000 0.984 383 T HN 0.580 nan 8.240 nan 0.000 0.542 384 L N 0.801 122.088 121.223 0.106 0.000 2.131 384 L HA 0.041 4.380 4.340 -0.001 0.000 0.210 384 L C 2.579 179.340 176.870 -0.181 0.000 1.092 384 L CA 2.135 56.904 54.840 -0.118 0.000 0.759 384 L CB -1.185 40.811 42.059 -0.104 0.000 0.903 384 L HN 0.981 nan 8.230 nan 0.000 0.435 385 E N -0.209 119.937 120.200 -0.090 0.000 2.038 385 E HA -0.251 4.098 4.350 -0.001 0.000 0.195 385 E C 2.269 178.807 176.600 -0.103 0.000 1.000 385 E CA 1.911 58.258 56.400 -0.088 0.000 0.803 385 E CB -0.442 29.233 29.700 -0.043 0.000 0.750 385 E HN 0.673 nan 8.360 nan 0.000 0.448 386 S N 0.124 115.776 115.700 -0.080 0.000 2.420 386 S HA -0.162 4.307 4.470 -0.001 0.000 0.237 386 S C 1.950 176.424 174.600 -0.210 0.000 1.023 386 S CA 1.276 59.415 58.200 -0.102 0.000 0.991 386 S CB -0.568 62.609 63.200 -0.039 0.000 0.792 386 S HN 0.378 nan 8.310 nan 0.000 0.488 387 L N 0.617 121.666 121.223 -0.290 0.000 2.552 387 L HA 0.127 4.466 4.340 -0.001 0.000 0.227 387 L C 2.697 179.377 176.870 -0.316 0.000 1.146 387 L CA 0.560 55.160 54.840 -0.400 0.000 0.858 387 L CB -0.373 41.356 42.059 -0.550 0.000 0.969 387 L HN 0.354 nan 8.230 nan 0.000 0.451 388 K N 0.943 121.206 120.400 -0.228 0.000 2.009 388 K HA -0.178 4.141 4.320 -0.001 0.000 0.210 388 K C -0.392 176.124 176.600 -0.140 0.000 1.049 388 K CA 1.580 57.762 56.287 -0.175 0.000 0.929 388 K CB -0.755 31.669 32.500 -0.126 0.000 0.714 388 K HN 0.168 nan 8.250 nan 0.000 0.440 389 P HA -0.200 nan 4.420 nan 0.000 0.214 389 P C 1.618 178.838 177.300 -0.132 0.000 1.163 389 P CA 1.179 64.247 63.100 -0.053 0.000 0.889 389 P CB -0.114 31.603 31.700 0.027 0.000 0.790 390 C N -1.193 117.865 119.300 -0.404 0.000 2.413 390 C HA -0.115 4.344 4.460 -0.001 0.000 0.276 390 C C 2.503 177.315 174.990 -0.296 0.000 1.248 390 C CA 0.622 59.189 59.018 -0.752 0.000 1.742 390 C CB -2.004 25.078 27.740 -1.098 0.000 2.017 390 C HN 0.087 nan 8.230 nan 0.000 0.481 391 L N 0.794 121.882 121.223 -0.224 0.000 2.042 391 L HA -0.132 4.208 4.340 -0.001 0.000 0.210 391 L C 2.479 179.353 176.870 0.007 0.000 1.076 391 L CA 2.085 56.866 54.840 -0.099 0.000 0.749 391 L CB -0.957 41.022 42.059 -0.134 0.000 0.893 391 L HN 0.385 nan 8.230 nan 0.000 0.432 392 M N -1.331 118.264 119.600 -0.008 0.000 2.108 392 M HA -0.235 4.244 4.480 -0.001 0.000 0.261 392 M C 1.845 178.203 176.300 0.096 0.000 1.066 392 M CA 1.759 57.095 55.300 0.060 0.000 1.107 392 M CB -0.675 31.939 32.600 0.023 0.000 1.356 392 M HN 0.232 nan 8.290 nan 0.000 0.406 393 D N 0.534 120.973 120.400 0.065 0.000 2.084 393 D HA -0.117 4.523 4.640 -0.001 0.000 0.196 393 D C 1.948 178.378 176.300 0.217 0.000 0.985 393 D CA 1.154 55.206 54.000 0.087 0.000 0.826 393 D CB -0.290 40.520 40.800 0.017 0.000 0.978 393 D HN 0.173 nan 8.370 nan 0.000 0.456 394 L N 0.818 122.192 121.223 0.252 0.000 2.042 394 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 394 L C 2.269 179.293 176.870 0.257 0.000 1.076 394 L CA 1.731 56.715 54.840 0.240 0.000 0.749 394 L CB -0.725 41.391 42.059 0.096 0.000 0.893 394 L HN 0.218 nan 8.230 nan 0.000 0.432 395 H N -1.530 117.623 119.070 0.138 0.000 2.290 395 H HA -0.186 4.369 4.556 -0.001 0.000 0.298 395 H C 2.026 177.442 175.328 0.147 0.000 1.087 395 H CA 1.537 57.684 56.048 0.165 0.000 1.291 395 H CB 0.409 30.233 29.762 0.104 0.000 1.369 395 H HN 0.361 nan 8.280 nan 0.000 0.492 396 Q N 0.015 119.853 119.800 0.064 0.000 2.061 396 Q HA -0.115 4.224 4.340 -0.001 0.000 0.204 396 Q C 2.400 178.436 176.000 0.060 0.000 0.984 396 Q CA 1.848 57.639 55.803 -0.019 0.000 0.846 396 Q CB -0.884 27.861 28.738 0.011 0.000 0.902 396 Q HN 0.520 nan 8.270 nan 0.000 0.421 397 T N 1.037 115.682 114.554 0.151 0.000 2.684 397 T HA -0.188 4.161 4.350 -0.001 0.000 0.267 397 T C 1.571 176.376 174.700 0.175 0.000 1.036 397 T CA 1.479 63.681 62.100 0.170 0.000 1.148 397 T CB -0.490 68.508 68.868 0.217 0.000 0.863 397 T HN 0.260 nan 8.240 nan 0.000 0.436 398 Y N 1.801 122.118 120.300 0.028 0.000 2.165 398 Y HA -0.046 4.504 4.550 -0.001 0.000 0.286 398 Y C 2.071 178.004 175.900 0.054 0.000 1.155 398 Y CA 0.659 58.787 58.100 0.047 0.000 1.164 398 Y CB -0.954 37.573 38.460 0.113 0.000 0.978 398 Y HN 0.178 nan 8.280 nan 0.000 0.513 399 L N -0.340 120.889 121.223 0.010 0.000 2.083 399 L HA -0.229 4.110 4.340 -0.001 0.000 0.209 399 L C 2.017 178.876 176.870 -0.018 0.000 1.083 399 L CA 1.807 56.572 54.840 -0.125 0.000 0.752 399 L CB -0.305 41.619 42.059 -0.225 0.000 0.899 399 L HN 0.017 nan 8.230 nan 0.000 0.433 400 K N -0.889 119.538 120.400 0.046 0.000 2.374 400 K HA 0.184 4.504 4.320 -0.001 0.000 0.196 400 K C 1.899 178.578 176.600 0.131 0.000 1.023 400 K CA 0.497 56.828 56.287 0.073 0.000 1.103 400 K CB 0.248 32.793 32.500 0.075 0.000 0.848 400 K HN 0.149 nan 8.250 nan 0.000 0.528 401 A N 2.161 125.077 122.820 0.160 0.000 1.948 401 A HA -0.102 4.218 4.320 -0.001 0.000 0.220 401 A C -0.684 177.010 177.584 0.183 0.000 1.177 401 A CA 1.333 53.477 52.037 0.179 0.000 0.636 401 A CB -1.294 17.843 19.000 0.229 0.000 0.815 401 A HN 0.148 nan 8.150 nan 0.000 0.449 402 P HA -0.038 nan 4.420 nan 0.000 0.230 402 P C 0.903 178.271 177.300 0.113 0.000 1.158 402 P CA 1.022 64.200 63.100 0.129 0.000 0.769 402 P CB 0.125 31.882 31.700 0.096 0.000 0.807 403 Q N -2.562 117.308 119.800 0.117 0.000 2.378 403 Q HA 0.070 4.409 4.340 -0.001 0.000 0.216 403 Q C 0.478 176.546 176.000 0.114 0.000 0.892 403 Q CA 0.052 55.909 55.803 0.091 0.000 0.931 403 Q CB -0.690 28.084 28.738 0.059 0.000 1.086 403 Q HN 0.387 nan 8.270 nan 0.000 0.528 404 H N -0.764 118.338 119.070 0.053 0.000 2.897 404 H HA 0.146 4.702 4.556 -0.001 0.000 0.347 404 H C 1.217 176.575 175.328 0.050 0.000 1.068 404 H CA 0.407 56.486 56.048 0.050 0.000 1.426 404 H CB 1.055 30.851 29.762 0.057 0.000 1.410 404 H HN 0.227 nan 8.280 nan 0.000 0.597 405 A N 3.679 126.477 122.820 -0.036 0.000 1.958 405 A HA -0.213 4.106 4.320 -0.001 0.000 0.221 405 A C 0.810 178.527 177.584 0.221 0.000 1.178 405 A CA 1.551 53.626 52.037 0.062 0.000 0.642 405 A CB -0.181 18.791 19.000 -0.046 0.000 0.816 405 A HN 0.769 nan 8.150 nan 0.000 0.453 406 Q N -1.153 118.945 119.800 0.497 0.000 2.316 406 Q HA 0.521 4.860 4.340 -0.001 0.000 0.264 406 Q C -0.037 176.067 176.000 0.174 0.000 0.987 406 Q CA -0.205 55.766 55.803 0.280 0.000 0.852 406 Q CB 1.689 30.575 28.738 0.246 0.000 1.287 406 Q HN 0.325 nan 8.270 nan 0.000 0.448 407 Q N 0.432 120.310 119.800 0.129 0.000 2.127 407 Q HA 0.225 4.564 4.340 -0.001 0.000 0.222 407 Q C 0.534 176.602 176.000 0.112 0.000 0.794 407 Q CA 0.076 55.950 55.803 0.118 0.000 1.010 407 Q CB 1.056 29.864 28.738 0.117 0.000 1.170 407 Q HN 0.563 nan 8.270 nan 0.000 0.479 408 S N 0.760 116.520 115.700 0.100 0.000 2.382 408 S HA -0.012 4.457 4.470 -0.001 0.000 0.228 408 S C 1.869 176.544 174.600 0.125 0.000 1.027 408 S CA 0.857 59.116 58.200 0.098 0.000 0.991 408 S CB 0.075 63.325 63.200 0.083 0.000 0.823 408 S HN 0.332 nan 8.310 nan 0.000 0.469 409 I N 0.909 121.565 120.570 0.143 0.000 2.277 409 I HA -0.121 4.048 4.170 -0.001 0.000 0.243 409 I C 2.589 178.955 176.117 0.415 0.000 1.094 409 I CA 0.841 62.290 61.300 0.248 0.000 1.393 409 I CB -0.242 37.826 38.000 0.113 0.000 1.078 409 I HN 0.155 nan 8.210 nan 0.000 0.417 410 R N 0.693 121.417 120.500 0.374 0.000 2.112 410 R HA -0.211 4.129 4.340 -0.001 0.000 0.242 410 R C 2.186 178.585 176.300 0.165 0.000 1.137 410 R CA 1.553 57.829 56.100 0.293 0.000 0.944 410 R CB -0.453 29.986 30.300 0.233 0.000 0.857 410 R HN 0.351 nan 8.270 nan 0.000 0.435 411 E N 0.677 120.961 120.200 0.140 0.000 2.153 411 E HA -0.202 4.147 4.350 -0.001 0.000 0.194 411 E C 1.844 178.496 176.600 0.088 0.000 0.988 411 E CA 0.973 57.429 56.400 0.094 0.000 0.811 411 E CB -0.128 29.619 29.700 0.078 0.000 0.746 411 E HN 0.338 nan 8.360 nan 0.000 0.466 412 K N -0.050 120.420 120.400 0.116 0.000 2.057 412 K HA -0.143 4.176 4.320 -0.001 0.000 0.206 412 K C 1.252 177.856 176.600 0.007 0.000 1.050 412 K CA 1.056 57.377 56.287 0.055 0.000 0.935 412 K CB -0.080 32.443 32.500 0.039 0.000 0.715 412 K HN 0.095 nan 8.250 nan 0.000 0.439 413 Y N 0.905 121.196 120.300 -0.016 0.000 2.470 413 Y HA 0.149 4.698 4.550 -0.001 0.000 0.284 413 Y C 1.250 177.105 175.900 -0.075 0.000 1.188 413 Y CA 0.133 58.168 58.100 -0.108 0.000 1.269 413 Y CB 0.553 38.796 38.460 -0.363 0.000 1.094 413 Y HN 0.013 nan 8.280 nan 0.000 0.518 414 K N -0.040 120.400 120.400 0.066 0.000 2.296 414 K HA -0.081 4.238 4.320 -0.001 0.000 0.200 414 K C 0.712 177.335 176.600 0.040 0.000 1.048 414 K CA 0.149 56.459 56.287 0.038 0.000 0.966 414 K CB -0.007 32.510 32.500 0.028 0.000 0.754 414 K HN 0.210 nan 8.250 nan 0.000 0.466 415 N N 1.403 120.132 118.700 0.048 0.000 2.353 415 N HA -0.082 4.657 4.740 -0.001 0.000 0.248 415 N C 0.871 176.350 175.510 -0.051 0.000 1.240 415 N CA 0.209 53.252 53.050 -0.011 0.000 0.862 415 N CB 0.904 39.366 38.487 -0.042 0.000 1.086 415 N HN 0.115 nan 8.380 nan 0.000 0.453 416 S N 3.263 118.912 115.700 -0.085 0.000 2.419 416 S HA -0.177 4.292 4.470 -0.001 0.000 0.235 416 S C 1.674 176.119 174.600 -0.259 0.000 1.019 416 S CA 0.861 58.995 58.200 -0.111 0.000 0.982 416 S CB -0.102 63.052 63.200 -0.076 0.000 0.789 416 S HN 0.683 nan 8.310 nan 0.000 0.490 417 K N 0.156 120.346 120.400 -0.349 0.000 2.173 417 K HA -0.175 4.145 4.320 -0.001 0.000 0.207 417 K C 0.403 176.517 176.600 -0.811 0.000 1.046 417 K CA 1.507 57.435 56.287 -0.598 0.000 0.929 417 K CB -0.189 31.833 32.500 -0.796 0.000 0.720 417 K HN 0.558 nan 8.250 nan 0.000 0.453 418 Y N -0.184 119.900 120.300 -0.360 0.000 2.660 418 Y HA 0.156 4.706 4.550 -0.001 0.000 0.254 418 Y C -0.297 175.477 175.900 -0.210 0.000 1.176 418 Y CA -0.570 57.360 58.100 -0.284 0.000 1.195 418 Y CB 0.097 38.481 38.460 -0.127 0.000 1.190 418 Y HN 0.148 nan 8.280 nan 0.000 0.535 419 H N -1.661 117.466 119.070 0.094 0.000 2.822 419 H HA -0.213 4.343 4.556 -0.001 0.000 0.295 419 H C 1.780 177.144 175.328 0.060 0.000 1.151 419 H CA 0.794 56.879 56.048 0.061 0.000 1.151 419 H CB -1.755 28.041 29.762 0.056 0.000 1.343 419 H HN 0.570 nan 8.280 nan 0.000 0.382 420 G N 0.025 108.890 108.800 0.110 0.000 2.309 420 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.286 420 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.286 420 G C 1.450 176.375 174.900 0.042 0.000 1.002 420 G CA 1.906 47.048 45.100 0.069 0.000 0.786 420 G HN 1.039 nan 8.290 nan 0.000 0.511 421 V N -1.527 118.433 119.914 0.078 0.000 2.428 421 V HA -0.247 3.872 4.120 -0.001 0.000 0.255 421 V C 2.713 178.727 176.094 -0.134 0.000 1.080 421 V CA 3.034 65.344 62.300 0.017 0.000 1.083 421 V CB -1.058 30.796 31.823 0.051 0.000 0.665 421 V HN 1.426 nan 8.190 nan 0.000 0.461 422 S N -0.054 115.450 115.700 -0.327 0.000 2.607 422 S HA 0.156 4.625 4.470 -0.001 0.000 0.224 422 S C 1.603 176.111 174.600 -0.153 0.000 0.969 422 S CA 1.017 58.879 58.200 -0.564 0.000 0.927 422 S CB -0.587 61.973 63.200 -1.067 0.000 0.772 422 S HN 0.661 nan 8.310 nan 0.000 0.533 423 L N 0.199 121.386 121.223 -0.061 0.000 2.209 423 L HA 0.229 4.568 4.340 -0.001 0.000 0.207 423 L C 0.760 177.648 176.870 0.030 0.000 1.094 423 L CA -0.152 54.689 54.840 0.002 0.000 0.790 423 L CB -0.579 41.485 42.059 0.009 0.000 0.932 423 L HN 0.266 nan 8.230 nan 0.000 0.447 424 L N 0.857 122.106 121.223 0.044 0.000 2.536 424 L HA -0.135 4.204 4.340 -0.001 0.000 0.294 424 L C 0.351 177.263 176.870 0.071 0.000 1.257 424 L CA 0.738 55.618 54.840 0.066 0.000 0.850 424 L CB -0.528 41.592 42.059 0.102 0.000 1.105 424 L HN 0.140 nan 8.230 nan 0.000 0.517 425 N N 3.904 122.621 118.700 0.029 0.000 2.408 425 N HA 0.273 5.012 4.740 -0.001 0.000 0.257 425 N C -2.279 173.192 175.510 -0.066 0.000 1.064 425 N CA -0.965 52.073 53.050 -0.020 0.000 0.952 425 N CB 0.572 39.046 38.487 -0.022 0.000 1.093 425 N HN 0.420 nan 8.380 nan 0.000 0.490 426 P HA 0.142 nan 4.420 nan 0.000 0.272 426 P C -2.690 174.534 177.300 -0.126 0.000 1.223 426 P CA -1.072 61.774 63.100 -0.424 0.000 0.784 426 P CB -0.028 31.078 31.700 -0.990 0.000 0.923 427 P HA 0.125 nan 4.420 nan 0.000 0.281 427 P C 0.547 177.988 177.300 0.236 0.000 1.252 427 P CA -0.145 63.010 63.100 0.091 0.000 0.778 427 P CB 0.851 32.620 31.700 0.116 0.000 0.895 428 E N 1.345 121.635 120.200 0.151 0.000 2.427 428 E HA -0.005 4.344 4.350 -0.001 0.000 0.196 428 E C 0.241 176.998 176.600 0.261 0.000 1.028 428 E CA 0.188 56.687 56.400 0.164 0.000 0.864 428 E CB 0.141 29.880 29.700 0.065 0.000 0.813 428 E HN 0.380 nan 8.360 nan 0.000 0.514 429 T N -0.893 113.795 114.554 0.224 0.000 2.896 429 T HA 0.412 4.761 4.350 -0.001 0.000 0.297 429 T C -0.025 174.719 174.700 0.073 0.000 1.108 429 T CA -0.851 61.352 62.100 0.171 0.000 1.004 429 T CB 1.631 70.566 68.868 0.112 0.000 1.159 429 T HN 0.140 nan 8.240 nan 0.000 0.499 430 L N 2.112 123.288 121.223 -0.078 0.000 2.731 430 L HA 0.458 4.797 4.340 -0.001 0.000 0.240 430 L C 0.890 177.585 176.870 -0.291 0.000 1.120 430 L CA 0.093 54.756 54.840 -0.295 0.000 0.913 430 L CB -0.147 41.680 42.059 -0.387 0.000 1.213 430 L HN 0.870 nan 8.230 nan 0.000 0.515 431 N N 0.772 119.419 118.700 -0.087 0.000 2.780 431 N HA -0.153 4.586 4.740 -0.001 0.000 0.247 431 N C -0.425 175.033 175.510 -0.087 0.000 1.076 431 N CA -0.135 52.887 53.050 -0.048 0.000 0.688 431 N CB -0.300 38.183 38.487 -0.007 0.000 0.957 431 N HN 0.043 nan 8.380 nan 0.000 0.551 432 L N 0.000 121.172 121.223 -0.085 0.000 2.949 432 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 432 L CA 0.000 54.785 54.840 -0.091 0.000 0.813 432 L CB 0.000 41.991 42.059 -0.114 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502