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 1h1p_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 0.000 176.013 176.094 -0.135 0.000 1.182 175 V CA 0.000 62.206 62.300 -0.157 0.000 1.235 175 V CB 0.000 31.770 31.823 -0.089 0.000 1.184 176 P HA 0.270 nan 4.420 nan 0.000 0.266 176 P C -0.798 176.526 177.300 0.039 0.000 1.215 176 P CA 0.285 63.369 63.100 -0.027 0.000 0.763 176 P CB 0.123 31.830 31.700 0.012 0.000 0.806 177 D N 2.123 122.557 120.400 0.056 0.000 2.443 177 D HA -0.113 4.527 4.640 -0.000 0.000 0.234 177 D C 0.754 177.124 176.300 0.117 0.000 1.172 177 D CA 0.460 54.452 54.000 -0.013 0.000 0.878 177 D CB -0.085 40.714 40.800 -0.002 0.000 1.204 177 D HN 0.477 nan 8.370 nan 0.000 0.453 178 Y N -2.053 118.309 120.300 0.104 0.000 4.782 178 Y HA -0.393 4.157 4.550 -0.000 0.000 0.273 178 Y C 1.754 177.735 175.900 0.135 0.000 0.984 178 Y CA 1.591 59.746 58.100 0.091 0.000 1.897 178 Y CB -2.582 35.910 38.460 0.053 0.000 1.230 178 Y HN 0.821 nan 8.280 nan 0.000 0.470 179 H N -0.431 118.720 119.070 0.135 0.000 2.390 179 H HA -0.119 4.437 4.556 -0.000 0.000 0.298 179 H C 1.808 177.223 175.328 0.144 0.000 1.106 179 H CA 1.879 58.000 56.048 0.122 0.000 1.297 179 H CB 0.013 29.825 29.762 0.083 0.000 1.375 179 H HN 0.409 nan 8.280 nan 0.000 0.509 180 E N 0.692 120.680 120.200 -0.353 0.000 2.076 180 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 180 E C 1.895 178.509 176.600 0.024 0.000 0.979 180 E CA 0.871 57.131 56.400 -0.234 0.000 0.807 180 E CB -0.167 29.414 29.700 -0.198 0.000 0.761 180 E HN 0.642 nan 8.360 nan 0.000 0.454 181 D N 0.873 121.315 120.400 0.070 0.000 2.123 181 D HA -0.116 4.524 4.640 -0.000 0.000 0.196 181 D C 2.151 178.548 176.300 0.161 0.000 0.992 181 D CA 0.723 54.797 54.000 0.124 0.000 0.833 181 D CB -0.227 40.675 40.800 0.170 0.000 0.954 181 D HN 0.185 nan 8.370 nan 0.000 0.455 182 I N 0.185 120.858 120.570 0.171 0.000 2.202 182 I HA -0.279 3.890 4.170 -0.000 0.000 0.242 182 I C 2.416 178.634 176.117 0.168 0.000 1.091 182 I CA 1.102 62.511 61.300 0.181 0.000 1.368 182 I CB -0.269 37.823 38.000 0.154 0.000 1.058 182 I HN 0.068 nan 8.210 nan 0.000 0.410 183 H N 0.587 119.684 119.070 0.046 0.000 2.387 183 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 183 H C 2.142 177.548 175.328 0.129 0.000 1.099 183 H CA 2.276 58.362 56.048 0.064 0.000 1.315 183 H CB -0.106 29.685 29.762 0.050 0.000 1.380 183 H HN 0.138 nan 8.280 nan 0.000 0.513 184 T N -0.373 114.198 114.554 0.028 0.000 2.777 184 T HA -0.172 4.178 4.350 -0.000 0.000 0.266 184 T C 1.506 176.233 174.700 0.044 0.000 1.040 184 T CA 1.354 63.453 62.100 -0.001 0.000 1.141 184 T CB -0.586 68.334 68.868 0.086 0.000 0.868 184 T HN 0.458 nan 8.240 nan 0.000 0.444 185 Y N 1.814 122.108 120.300 -0.010 0.000 2.242 185 Y HA 0.038 4.588 4.550 -0.000 0.000 0.291 185 Y C 1.895 177.799 175.900 0.006 0.000 1.137 185 Y CA 0.783 58.886 58.100 0.005 0.000 1.181 185 Y CB -0.578 37.891 38.460 0.016 0.000 0.989 185 Y HN 0.130 nan 8.280 nan 0.000 0.527 186 L N -0.364 120.783 121.223 -0.128 0.000 2.046 186 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 186 L C 2.619 179.526 176.870 0.062 0.000 1.077 186 L CA 1.151 55.909 54.840 -0.136 0.000 0.747 186 L CB -0.563 41.346 42.059 -0.249 0.000 0.896 186 L HN 0.076 nan 8.230 nan 0.000 0.432 187 R N 0.188 120.708 120.500 0.033 0.000 2.127 187 R HA -0.196 4.144 4.340 -0.000 0.000 0.238 187 R C 2.044 178.324 176.300 -0.033 0.000 1.134 187 R CA 1.370 57.470 56.100 -0.000 0.000 0.975 187 R CB -0.435 29.784 30.300 -0.135 0.000 0.865 187 R HN 0.535 nan 8.270 nan 0.000 0.447 188 E N -0.222 119.927 120.200 -0.085 0.000 2.170 188 E HA -0.061 4.289 4.350 -0.000 0.000 0.191 188 E C 1.500 178.016 176.600 -0.139 0.000 0.981 188 E CA 0.460 56.806 56.400 -0.090 0.000 0.830 188 E CB 0.244 29.910 29.700 -0.057 0.000 0.775 188 E HN 0.054 nan 8.360 nan 0.000 0.470 189 M N 1.198 120.638 119.600 -0.266 0.000 2.447 189 M HA -0.047 4.433 4.480 -0.000 0.000 0.264 189 M C 1.897 178.149 176.300 -0.080 0.000 1.095 189 M CA 1.002 56.164 55.300 -0.229 0.000 1.125 189 M CB -0.575 31.797 32.600 -0.379 0.000 1.389 189 M HN 0.227 nan 8.290 nan 0.000 0.459 190 E N 0.123 120.317 120.200 -0.010 0.000 2.208 190 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 190 E C 1.760 178.375 176.600 0.025 0.000 0.988 190 E CA 1.118 57.549 56.400 0.052 0.000 0.828 190 E CB -0.477 29.295 29.700 0.121 0.000 0.763 190 E HN 0.260 nan 8.360 nan 0.000 0.478 191 V N 1.602 121.519 119.914 0.005 0.000 2.453 191 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 191 V C 2.101 178.196 176.094 0.002 0.000 1.048 191 V CA 1.925 64.229 62.300 0.005 0.000 1.049 191 V CB -0.370 31.454 31.823 0.003 0.000 0.672 191 V HN 0.232 nan 8.190 nan 0.000 0.457 192 K N -0.708 119.687 120.400 -0.009 0.000 2.296 192 K HA -0.024 4.296 4.320 -0.000 0.000 0.200 192 K C 1.671 178.272 176.600 0.002 0.000 1.048 192 K CA 1.214 57.498 56.287 -0.005 0.000 0.966 192 K CB -0.178 32.314 32.500 -0.013 0.000 0.754 192 K HN 0.419 nan 8.250 nan 0.000 0.466 193 C N 1.402 120.706 119.300 0.006 0.000 2.855 193 C HA 0.156 4.616 4.460 -0.000 0.000 0.279 193 C C 0.668 175.678 174.990 0.034 0.000 1.270 193 C CA -0.828 58.201 59.018 0.019 0.000 1.702 193 C CB -1.114 26.639 27.740 0.021 0.000 1.949 193 C HN 0.262 nan 8.230 nan 0.000 0.618 194 K N 2.522 122.941 120.400 0.032 0.000 2.276 194 K HA 0.385 4.705 4.320 -0.000 0.000 0.283 194 K C -2.504 174.123 176.600 0.045 0.000 1.044 194 K CA -0.805 55.508 56.287 0.043 0.000 0.944 194 K CB 0.255 32.776 32.500 0.036 0.000 1.012 194 K HN -0.012 nan 8.250 nan 0.000 0.472 195 P HA 0.010 nan 4.420 nan 0.000 0.271 195 P C -1.509 175.848 177.300 0.095 0.000 1.244 195 P CA -0.267 62.883 63.100 0.083 0.000 0.793 195 P CB 0.296 32.086 31.700 0.150 0.000 0.984 196 K N 0.552 121.025 120.400 0.123 0.000 2.285 196 K HA 0.192 4.512 4.320 -0.000 0.000 0.286 196 K C 0.481 177.167 176.600 0.144 0.000 1.072 196 K CA -0.422 55.931 56.287 0.110 0.000 0.913 196 K CB 0.175 32.727 32.500 0.086 0.000 1.067 196 K HN 0.034 nan 8.250 nan 0.000 0.479 197 V N 3.491 123.436 119.914 0.051 0.000 2.380 197 V HA -0.192 3.928 4.120 -0.000 0.000 0.251 197 V C 1.583 177.646 176.094 -0.052 0.000 1.063 197 V CA 2.135 64.428 62.300 -0.012 0.000 1.055 197 V CB -0.548 31.238 31.823 -0.061 0.000 0.657 197 V HN 1.038 nan 8.190 nan 0.000 0.455 198 G N -1.403 107.380 108.800 -0.028 0.000 4.125 198 G HA2 0.198 4.158 3.960 -0.000 0.000 0.301 198 G HA3 0.198 4.158 3.960 -0.000 0.000 0.301 198 G C 0.668 175.529 174.900 -0.065 0.000 1.273 198 G CA 0.121 45.169 45.100 -0.087 0.000 1.095 198 G HN 0.618 nan 8.290 nan 0.000 0.582 199 Y N -1.169 119.120 120.300 -0.019 0.000 2.274 199 Y HA -0.027 4.523 4.550 0.000 0.000 0.290 199 Y C 2.258 178.152 175.900 -0.010 0.000 1.145 199 Y CA 1.137 59.228 58.100 -0.015 0.000 1.203 199 Y CB -0.323 38.131 38.460 -0.011 0.000 0.984 199 Y HN 0.237 nan 8.280 nan 0.000 0.533 200 M N 1.277 120.617 119.600 -0.433 0.000 2.202 200 M HA -0.129 4.351 4.480 -0.000 0.000 0.262 200 M C 1.843 178.100 176.300 -0.072 0.000 1.063 200 M CA 1.702 56.862 55.300 -0.234 0.000 1.097 200 M CB -0.405 31.974 32.600 -0.368 0.000 1.382 200 M HN 0.252 nan 8.290 nan 0.000 0.413 201 K N -0.581 119.773 120.400 -0.077 0.000 2.209 201 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 201 K C 1.389 177.986 176.600 -0.005 0.000 1.048 201 K CA 0.919 57.182 56.287 -0.039 0.000 0.940 201 K CB 0.020 32.495 32.500 -0.043 0.000 0.729 201 K HN 0.193 nan 8.250 nan 0.000 0.451 202 K N 0.625 121.037 120.400 0.021 0.000 2.426 202 K HA 0.070 4.390 4.320 -0.000 0.000 0.193 202 K C 0.356 176.988 176.600 0.053 0.000 1.028 202 K CA 0.362 56.670 56.287 0.035 0.000 1.047 202 K CB 0.299 32.825 32.500 0.042 0.000 0.821 202 K HN 0.166 nan 8.250 nan 0.000 0.513 203 Q N 1.477 121.323 119.800 0.078 0.000 2.327 203 Q HA 0.085 4.425 4.340 -0.000 0.000 0.254 203 Q C -1.508 174.519 176.000 0.044 0.000 0.952 203 Q CA -1.174 54.676 55.803 0.078 0.000 0.884 203 Q CB 0.880 29.691 28.738 0.121 0.000 1.224 203 Q HN -0.004 nan 8.270 nan 0.000 0.422 204 P HA 0.017 nan 4.420 nan 0.000 0.239 204 P C 0.200 177.514 177.300 0.023 0.000 1.188 204 P CA 0.770 63.883 63.100 0.022 0.000 0.794 204 P CB 0.675 32.384 31.700 0.016 0.000 0.937 205 D N -0.641 119.778 120.400 0.032 0.000 2.448 205 D HA 0.120 4.760 4.640 -0.000 0.000 0.256 205 D C 0.837 177.158 176.300 0.035 0.000 1.108 205 D CA -0.063 53.954 54.000 0.029 0.000 0.848 205 D CB 0.439 41.256 40.800 0.029 0.000 1.281 205 D HN 0.119 nan 8.370 nan 0.000 0.509 206 I N -0.643 119.958 120.570 0.051 0.000 2.822 206 I HA 0.689 4.859 4.170 -0.000 0.000 0.312 206 I C -0.015 176.132 176.117 0.050 0.000 1.011 206 I CA -0.641 60.694 61.300 0.058 0.000 1.105 206 I CB 1.965 40.016 38.000 0.085 0.000 1.291 206 I HN -0.105 nan 8.210 nan 0.000 0.474 207 T N -1.308 113.272 114.554 0.042 0.000 2.804 207 T HA 0.354 4.704 4.350 -0.000 0.000 0.290 207 T C 0.441 175.152 174.700 0.019 0.000 1.099 207 T CA -0.823 61.288 62.100 0.019 0.000 1.011 207 T CB 1.292 70.165 68.868 0.009 0.000 1.291 207 T HN 0.586 nan 8.240 nan 0.000 0.523 208 N N 0.709 119.405 118.700 -0.007 0.000 2.289 208 N HA -0.086 4.654 4.740 -0.000 0.000 0.184 208 N C 1.951 177.482 175.510 0.034 0.000 1.016 208 N CA 1.530 54.581 53.050 0.000 0.000 0.872 208 N CB -0.322 38.151 38.487 -0.024 0.000 0.973 208 N HN 0.727 nan 8.380 nan 0.000 0.433 209 S N -0.235 115.481 115.700 0.028 0.000 2.446 209 S HA 0.087 4.557 4.470 -0.000 0.000 0.225 209 S C 1.911 176.542 174.600 0.052 0.000 1.016 209 S CA 0.125 58.348 58.200 0.038 0.000 0.943 209 S CB 0.086 63.291 63.200 0.010 0.000 0.786 209 S HN 0.134 nan 8.310 nan 0.000 0.508 210 M N 0.968 120.596 119.600 0.046 0.000 2.156 210 M HA 0.037 4.517 4.480 -0.000 0.000 0.264 210 M C 2.612 178.956 176.300 0.075 0.000 1.067 210 M CA 1.408 56.739 55.300 0.052 0.000 1.131 210 M CB -0.350 32.277 32.600 0.046 0.000 1.368 210 M HN 0.353 nan 8.290 nan 0.000 0.416 211 R N 0.776 121.328 120.500 0.085 0.000 2.083 211 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 211 R C 2.124 178.489 176.300 0.109 0.000 1.137 211 R CA 1.875 58.039 56.100 0.107 0.000 0.951 211 R CB -0.386 29.984 30.300 0.117 0.000 0.851 211 R HN 0.359 nan 8.270 nan 0.000 0.434 212 A N 0.991 123.875 122.820 0.107 0.000 1.948 212 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 212 A C 2.178 179.841 177.584 0.132 0.000 1.177 212 A CA 1.669 53.782 52.037 0.126 0.000 0.636 212 A CB -0.492 18.611 19.000 0.172 0.000 0.815 212 A HN 0.423 nan 8.150 nan 0.000 0.449 213 I N -1.327 119.318 120.570 0.125 0.000 2.233 213 I HA -0.164 4.006 4.170 -0.000 0.000 0.243 213 I C 2.368 178.589 176.117 0.173 0.000 1.093 213 I CA 0.871 62.250 61.300 0.131 0.000 1.380 213 I CB -0.199 37.853 38.000 0.088 0.000 1.067 213 I HN 0.394 nan 8.210 nan 0.000 0.413 214 L N 0.639 121.956 121.223 0.157 0.000 1.990 214 L HA -0.214 4.126 4.340 -0.000 0.000 0.213 214 L C 2.435 179.476 176.870 0.284 0.000 1.072 214 L CA 1.977 56.955 54.840 0.230 0.000 0.755 214 L CB -0.667 41.492 42.059 0.166 0.000 0.889 214 L HN 0.008 nan 8.230 nan 0.000 0.432 215 V N -0.180 119.839 119.914 0.174 0.000 2.332 215 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 215 V C 2.351 178.507 176.094 0.103 0.000 1.055 215 V CA 2.088 64.455 62.300 0.111 0.000 1.038 215 V CB -0.881 30.975 31.823 0.055 0.000 0.651 215 V HN 0.596 nan 8.190 nan 0.000 0.450 216 D N -1.448 119.029 120.400 0.128 0.000 2.144 216 D HA -0.264 4.376 4.640 -0.000 0.000 0.199 216 D C 1.873 178.278 176.300 0.175 0.000 0.984 216 D CA 1.394 55.468 54.000 0.123 0.000 0.834 216 D CB -0.186 40.692 40.800 0.129 0.000 0.955 216 D HN 0.583 nan 8.370 nan 0.000 0.465 217 W N 0.670 122.001 121.300 0.051 0.000 2.388 217 W HA -0.028 4.632 4.660 -0.000 0.000 0.294 217 W C 1.507 178.067 176.519 0.068 0.000 1.212 217 W CA 1.011 58.392 57.345 0.060 0.000 1.271 217 W CB -0.252 29.244 29.460 0.060 0.000 1.126 217 W HN 0.017 nan 8.180 nan 0.000 0.535 218 L N -0.291 120.901 121.223 -0.052 0.000 2.141 218 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 218 L C 2.297 179.063 176.870 -0.173 0.000 1.094 218 L CA 0.857 55.550 54.840 -0.245 0.000 0.763 218 L CB -1.272 40.746 42.059 -0.069 0.000 0.908 218 L HN -0.184 nan 8.230 nan 0.000 0.437 219 V N 0.124 119.995 119.914 -0.072 0.000 2.332 219 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 219 V C 2.395 178.461 176.094 -0.047 0.000 1.055 219 V CA 1.920 64.199 62.300 -0.035 0.000 1.038 219 V CB -0.467 31.363 31.823 0.011 0.000 0.651 219 V HN 0.487 nan 8.190 nan 0.000 0.450 220 E N -0.332 119.822 120.200 -0.076 0.000 2.106 220 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 220 E C 2.246 178.774 176.600 -0.120 0.000 0.984 220 E CA 1.292 57.650 56.400 -0.070 0.000 0.806 220 E CB -0.191 29.485 29.700 -0.041 0.000 0.750 220 E HN 0.462 nan 8.360 nan 0.000 0.458 221 V N 1.060 120.799 119.914 -0.291 0.000 2.295 221 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 221 V C 2.398 178.484 176.094 -0.012 0.000 1.049 221 V CA 2.047 64.211 62.300 -0.226 0.000 1.024 221 V CB -1.074 30.418 31.823 -0.552 0.000 0.648 221 V HN 0.419 nan 8.190 nan 0.000 0.447 222 G N -0.374 108.398 108.800 -0.046 0.000 2.440 222 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 222 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 222 G C 1.489 176.424 174.900 0.059 0.000 1.154 222 G CA 0.838 45.958 45.100 0.033 0.000 0.767 222 G HN 0.483 nan 8.290 nan 0.000 0.552 223 E N 0.427 120.643 120.200 0.028 0.000 2.047 223 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 223 E C 2.316 178.913 176.600 -0.005 0.000 0.987 223 E CA 1.207 57.619 56.400 0.021 0.000 0.799 223 E CB -0.447 29.262 29.700 0.014 0.000 0.752 223 E HN 0.569 nan 8.360 nan 0.000 0.449 224 E N 0.175 120.366 120.200 -0.016 0.000 2.049 224 E HA -0.201 4.149 4.350 -0.000 0.000 0.198 224 E C 1.439 177.888 176.600 -0.251 0.000 1.007 224 E CA 1.308 57.636 56.400 -0.120 0.000 0.809 224 E CB -0.353 29.285 29.700 -0.103 0.000 0.749 224 E HN 0.302 nan 8.360 nan 0.000 0.450 225 Y N 0.422 120.686 120.300 -0.060 0.000 2.490 225 Y HA 0.226 4.776 4.550 -0.000 0.000 0.281 225 Y C -0.043 175.842 175.900 -0.024 0.000 1.174 225 Y CA 0.560 58.625 58.100 -0.058 0.000 1.295 225 Y CB 0.052 38.455 38.460 -0.095 0.000 1.062 225 Y HN -0.060 nan 8.280 nan 0.000 0.522 226 K N 0.349 120.787 120.400 0.064 0.000 3.244 226 K HA -0.202 4.118 4.320 -0.000 0.000 0.270 226 K C -0.848 175.812 176.600 0.100 0.000 1.016 226 K CA 0.174 56.498 56.287 0.060 0.000 0.754 226 K CB -2.083 30.434 32.500 0.028 0.000 1.326 226 K HN 0.310 nan 8.250 nan 0.000 0.465 227 L N 1.176 122.468 121.223 0.115 0.000 2.357 227 L HA 0.203 4.543 4.340 -0.000 0.000 0.273 227 L C 1.236 178.170 176.870 0.108 0.000 1.080 227 L CA -0.994 53.917 54.840 0.117 0.000 0.803 227 L CB 0.796 42.925 42.059 0.116 0.000 1.174 227 L HN 0.164 nan 8.230 nan 0.000 0.443 228 Q N 1.348 121.212 119.800 0.106 0.000 2.479 228 Q HA -0.013 4.327 4.340 -0.000 0.000 0.267 228 Q C 0.605 176.681 176.000 0.126 0.000 1.071 228 Q CA 0.096 55.965 55.803 0.110 0.000 0.935 228 Q CB 0.399 29.194 28.738 0.096 0.000 1.295 228 Q HN 0.468 nan 8.270 nan 0.000 0.476 229 N N 1.397 120.189 118.700 0.153 0.000 2.244 229 N HA -0.168 4.572 4.740 -0.000 0.000 0.183 229 N C 1.411 177.057 175.510 0.226 0.000 1.016 229 N CA 0.862 54.032 53.050 0.200 0.000 0.866 229 N CB 0.052 38.682 38.487 0.238 0.000 0.980 229 N HN 0.545 nan 8.380 nan 0.000 0.430 230 E N 0.778 121.052 120.200 0.123 0.000 2.085 230 E HA -0.121 4.229 4.350 -0.000 0.000 0.194 230 E C 1.465 178.125 176.600 0.099 0.000 0.994 230 E CA 1.608 58.055 56.400 0.077 0.000 0.801 230 E CB -0.482 29.245 29.700 0.045 0.000 0.743 230 E HN 0.224 nan 8.360 nan 0.000 0.453 231 T N 1.260 115.872 114.554 0.097 0.000 2.759 231 T HA -0.132 4.218 4.350 -0.000 0.000 0.269 231 T C 1.773 176.483 174.700 0.016 0.000 1.042 231 T CA 1.158 63.299 62.100 0.067 0.000 1.140 231 T CB -0.319 68.606 68.868 0.094 0.000 0.864 231 T HN 0.172 nan 8.240 nan 0.000 0.455 232 L N -0.038 121.214 121.223 0.048 0.000 1.994 232 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 232 L C 2.516 179.345 176.870 -0.068 0.000 1.071 232 L CA 1.918 56.752 54.840 -0.010 0.000 0.745 232 L CB -0.377 41.688 42.059 0.009 0.000 0.892 232 L HN 0.346 nan 8.230 nan 0.000 0.431 233 H N -0.519 118.511 119.070 -0.068 0.000 2.352 233 H HA -0.180 4.376 4.556 -0.000 0.000 0.299 233 H C 2.215 177.434 175.328 -0.181 0.000 1.097 233 H CA 1.853 57.848 56.048 -0.088 0.000 1.311 233 H CB -0.094 29.636 29.762 -0.054 0.000 1.377 233 H HN 0.258 nan 8.280 nan 0.000 0.504 234 L N -0.503 120.636 121.223 -0.141 0.000 2.027 234 L HA -0.160 4.179 4.340 -0.000 0.000 0.206 234 L C 2.745 179.074 176.870 -0.902 0.000 1.074 234 L CA 0.907 55.439 54.840 -0.513 0.000 0.745 234 L CB -0.546 41.221 42.059 -0.487 0.000 0.898 234 L HN 0.340 nan 8.230 nan 0.000 0.433 235 A N -0.199 122.284 122.820 -0.561 0.000 1.908 235 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 235 A C 2.336 179.780 177.584 -0.234 0.000 1.181 235 A CA 1.990 53.798 52.037 -0.383 0.000 0.627 235 A CB -0.900 18.013 19.000 -0.146 0.000 0.818 235 A HN 0.202 nan 8.150 nan 0.000 0.445 236 V N 1.368 121.177 119.914 -0.174 0.000 2.295 236 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 236 V C 2.560 178.621 176.094 -0.055 0.000 1.049 236 V CA 2.157 64.408 62.300 -0.081 0.000 1.024 236 V CB -1.055 30.716 31.823 -0.086 0.000 0.648 236 V HN 0.799 nan 8.190 nan 0.000 0.447 237 N N -0.085 118.549 118.700 -0.110 0.000 2.094 237 N HA -0.249 4.491 4.740 -0.000 0.000 0.191 237 N C 1.951 177.512 175.510 0.085 0.000 1.023 237 N CA 2.162 55.197 53.050 -0.026 0.000 0.857 237 N CB -0.215 38.237 38.487 -0.058 0.000 1.013 237 N HN 0.530 nan 8.380 nan 0.000 0.426 238 Y N 1.104 121.390 120.300 -0.025 0.000 2.200 238 Y HA -0.001 4.549 4.550 0.000 0.000 0.290 238 Y C 2.516 178.416 175.900 -0.000 0.000 1.137 238 Y CA 0.203 58.282 58.100 -0.034 0.000 1.163 238 Y CB -0.869 37.544 38.460 -0.079 0.000 0.988 238 Y HN 0.038 nan 8.280 nan 0.000 0.518 239 I N 0.008 120.658 120.570 0.134 0.000 2.179 239 I HA -0.284 3.885 4.170 -0.000 0.000 0.242 239 I C 2.042 178.211 176.117 0.086 0.000 1.088 239 I CA 1.621 62.976 61.300 0.092 0.000 1.357 239 I CB -0.311 37.727 38.000 0.064 0.000 1.051 239 I HN 0.092 nan 8.210 nan 0.000 0.409 240 D N 0.552 120.997 120.400 0.075 0.000 2.097 240 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 240 D C 2.384 178.615 176.300 -0.116 0.000 0.984 240 D CA 1.181 55.201 54.000 0.034 0.000 0.826 240 D CB -0.172 40.734 40.800 0.177 0.000 0.973 240 D HN 0.220 nan 8.370 nan 0.000 0.460 241 R N -0.450 120.050 120.500 -0.000 0.000 2.096 241 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 241 R C 2.253 178.512 176.300 -0.067 0.000 1.127 241 R CA 0.774 56.856 56.100 -0.029 0.000 0.968 241 R CB -0.418 29.904 30.300 0.037 0.000 0.861 241 R HN 0.183 nan 8.270 nan 0.000 0.440 242 F N 1.096 120.964 119.950 -0.137 0.000 2.146 242 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 242 F C 1.649 177.322 175.800 -0.213 0.000 1.096 242 F CA 1.383 59.299 58.000 -0.140 0.000 1.275 242 F CB -0.023 38.919 39.000 -0.098 0.000 1.008 242 F HN -0.102 nan 8.300 nan 0.000 0.480 243 L N -0.609 120.519 121.223 -0.158 0.000 2.362 243 L HA -0.139 4.201 4.340 -0.000 0.000 0.219 243 L C 2.274 178.711 176.870 -0.722 0.000 1.134 243 L CA 0.728 55.319 54.840 -0.417 0.000 0.807 243 L CB -0.797 40.981 42.059 -0.468 0.000 0.927 243 L HN 0.052 nan 8.230 nan 0.000 0.447 244 S N -0.494 114.805 115.700 -0.667 0.000 2.469 244 S HA -0.107 4.363 4.470 -0.000 0.000 0.238 244 S C 1.763 176.228 174.600 -0.225 0.000 0.998 244 S CA 1.434 59.400 58.200 -0.391 0.000 0.957 244 S CB -0.044 63.041 63.200 -0.192 0.000 0.764 244 S HN 0.665 nan 8.310 nan 0.000 0.514 245 S N -1.070 114.460 115.700 -0.283 0.000 2.817 245 S HA 0.402 4.872 4.470 -0.000 0.000 0.262 245 S C 0.002 174.434 174.600 -0.279 0.000 1.051 245 S CA -0.581 57.483 58.200 -0.227 0.000 1.185 245 S CB 0.306 63.383 63.200 -0.204 0.000 1.152 245 S HN 0.107 nan 8.310 nan 0.000 0.653 246 M N 3.028 122.398 119.600 -0.382 0.000 2.197 246 M HA 0.474 4.954 4.480 -0.000 0.000 0.301 246 M C -0.373 175.814 176.300 -0.189 0.000 0.987 246 M CA -0.326 54.750 55.300 -0.374 0.000 0.921 246 M CB 1.581 33.739 32.600 -0.737 0.000 1.569 246 M HN 0.328 nan 8.290 nan 0.000 0.431 247 S N 2.855 118.496 115.700 -0.098 0.000 2.545 247 S HA 0.678 5.148 4.470 -0.000 0.000 0.275 247 S C -0.497 174.112 174.600 0.014 0.000 1.299 247 S CA -0.458 57.730 58.200 -0.020 0.000 1.048 247 S CB 0.878 64.071 63.200 -0.011 0.000 0.938 247 S HN 0.539 nan 8.310 nan 0.000 0.496 248 V N 4.978 124.925 119.914 0.054 0.000 2.638 248 V HA 0.401 4.521 4.120 -0.000 0.000 0.306 248 V C -0.097 176.035 176.094 0.063 0.000 1.052 248 V CA -0.874 61.475 62.300 0.082 0.000 0.885 248 V CB 1.803 33.706 31.823 0.133 0.000 0.999 248 V HN 0.949 nan 8.190 nan 0.000 0.424 249 L N 4.636 125.891 121.223 0.052 0.000 2.453 249 L HA 0.410 4.750 4.340 -0.000 0.000 0.261 249 L C 1.982 178.880 176.870 0.047 0.000 1.179 249 L CA -0.378 54.489 54.840 0.044 0.000 0.813 249 L CB 0.668 42.748 42.059 0.036 0.000 1.110 249 L HN 0.820 nan 8.230 nan 0.000 0.466 250 R N 1.295 121.819 120.500 0.040 0.000 2.139 250 R HA -0.131 4.209 4.340 -0.000 0.000 0.243 250 R C 1.479 177.801 176.300 0.037 0.000 1.145 250 R CA 1.573 57.694 56.100 0.036 0.000 0.976 250 R CB -0.750 29.565 30.300 0.024 0.000 0.866 250 R HN 0.837 nan 8.270 nan 0.000 0.449 251 G N 0.721 109.546 108.800 0.042 0.000 2.598 251 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.215 251 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.215 251 G C 1.139 176.118 174.900 0.131 0.000 1.131 251 G CA 0.072 45.208 45.100 0.060 0.000 0.785 251 G HN 0.159 nan 8.290 nan 0.000 0.539 252 K N -0.327 120.132 120.400 0.098 0.000 2.374 252 K HA 0.262 4.582 4.320 -0.000 0.000 0.202 252 K C 1.733 178.327 176.600 -0.010 0.000 1.040 252 K CA -0.375 55.948 56.287 0.061 0.000 1.085 252 K CB 0.534 33.049 32.500 0.024 0.000 0.873 252 K HN 0.301 nan 8.250 nan 0.000 0.539 253 L N 1.715 122.955 121.223 0.028 0.000 2.093 253 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 253 L C 2.329 179.193 176.870 -0.011 0.000 1.085 253 L CA 1.870 56.721 54.840 0.017 0.000 0.755 253 L CB -0.213 41.872 42.059 0.043 0.000 0.904 253 L HN 0.179 nan 8.230 nan 0.000 0.435 254 Q N -1.173 118.628 119.800 0.002 0.000 2.224 254 Q HA -0.191 4.149 4.340 -0.000 0.000 0.203 254 Q C 2.096 178.040 176.000 -0.094 0.000 0.970 254 Q CA 1.364 57.148 55.803 -0.032 0.000 0.865 254 Q CB -0.087 28.623 28.738 -0.048 0.000 0.922 254 Q HN 0.521 nan 8.270 nan 0.000 0.445 255 L N -0.322 120.695 121.223 -0.344 0.000 2.109 255 L HA -0.086 4.254 4.340 -0.000 0.000 0.207 255 L C 2.004 178.659 176.870 -0.357 0.000 1.086 255 L CA 1.200 55.640 54.840 -0.667 0.000 0.760 255 L CB -0.463 41.019 42.059 -0.961 0.000 0.910 255 L HN 0.049 nan 8.230 nan 0.000 0.437 256 V N 0.193 119.934 119.914 -0.288 0.000 2.255 256 V HA -0.245 3.875 4.120 -0.000 0.000 0.247 256 V C 2.624 178.585 176.094 -0.222 0.000 1.051 256 V CA 1.934 64.027 62.300 -0.345 0.000 1.018 256 V CB -1.748 29.896 31.823 -0.299 0.000 0.641 256 V HN 0.601 nan 8.190 nan 0.000 0.445 257 G N -0.476 108.279 108.800 -0.075 0.000 2.459 257 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 257 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 257 G C 1.701 176.652 174.900 0.085 0.000 1.183 257 G CA 1.654 46.791 45.100 0.061 0.000 0.776 257 G HN 0.478 nan 8.290 nan 0.000 0.552 258 T N 1.664 116.286 114.554 0.112 0.000 2.708 258 T HA 0.020 4.370 4.350 -0.000 0.000 0.266 258 T C 2.803 177.404 174.700 -0.164 0.000 1.037 258 T CA 1.600 63.760 62.100 0.102 0.000 1.146 258 T CB -0.397 68.574 68.868 0.171 0.000 0.865 258 T HN 0.378 nan 8.240 nan 0.000 0.435 259 A N 1.339 124.035 122.820 -0.206 0.000 1.930 259 A HA 0.228 4.548 4.320 -0.000 0.000 0.217 259 A C 2.623 180.063 177.584 -0.239 0.000 1.175 259 A CA 1.681 53.559 52.037 -0.265 0.000 0.627 259 A CB -0.998 17.841 19.000 -0.268 0.000 0.815 259 A HN 0.501 nan 8.150 nan 0.000 0.443 260 A N -0.986 121.737 122.820 -0.163 0.000 1.930 260 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 260 A C 2.159 179.736 177.584 -0.013 0.000 1.175 260 A CA 2.088 54.108 52.037 -0.029 0.000 0.627 260 A CB -0.439 18.567 19.000 0.010 0.000 0.815 260 A HN 0.544 nan 8.150 nan 0.000 0.443 261 M N -0.855 118.682 119.600 -0.106 0.000 2.175 261 M HA -0.008 4.472 4.480 -0.000 0.000 0.264 261 M C 1.803 177.965 176.300 -0.231 0.000 1.063 261 M CA 1.314 56.559 55.300 -0.092 0.000 1.119 261 M CB -0.448 32.156 32.600 0.007 0.000 1.377 261 M HN 0.355 nan 8.290 nan 0.000 0.415 262 L N 0.009 120.836 121.223 -0.661 0.000 1.989 262 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 262 L C 2.040 178.763 176.870 -0.245 0.000 1.071 262 L CA 2.040 56.385 54.840 -0.824 0.000 0.749 262 L CB -0.961 40.564 42.059 -0.891 0.000 0.890 262 L HN 0.416 nan 8.230 nan 0.000 0.431 263 L N -0.699 120.442 121.223 -0.136 0.000 2.056 263 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 263 L C 2.643 179.624 176.870 0.184 0.000 1.078 263 L CA 1.189 56.025 54.840 -0.006 0.000 0.749 263 L CB -0.832 41.177 42.059 -0.083 0.000 0.901 263 L HN 0.404 nan 8.230 nan 0.000 0.433 264 A N -0.944 122.033 122.820 0.262 0.000 1.972 264 A HA -0.179 4.141 4.320 -0.000 0.000 0.219 264 A C 2.484 180.198 177.584 0.217 0.000 1.169 264 A CA 1.991 54.187 52.037 0.265 0.000 0.635 264 A CB -0.483 18.515 19.000 -0.004 0.000 0.810 264 A HN 0.379 nan 8.150 nan 0.000 0.446 265 S N -0.350 115.442 115.700 0.153 0.000 2.368 265 S HA -0.118 4.352 4.470 -0.000 0.000 0.224 265 S C 1.938 176.629 174.600 0.152 0.000 1.029 265 S CA 1.562 59.861 58.200 0.166 0.000 0.988 265 S CB -0.189 63.146 63.200 0.225 0.000 0.838 265 S HN 0.641 nan 8.310 nan 0.000 0.462 266 K N 0.220 120.703 120.400 0.139 0.000 2.097 266 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 266 K C 1.815 178.498 176.600 0.137 0.000 1.049 266 K CA 1.278 57.634 56.287 0.115 0.000 0.933 266 K CB -0.250 32.304 32.500 0.090 0.000 0.717 266 K HN 0.316 nan 8.250 nan 0.000 0.442 267 F N 1.600 121.586 119.950 0.061 0.000 2.113 267 F HA -0.166 4.361 4.527 -0.000 0.000 0.297 267 F C 2.232 178.061 175.800 0.048 0.000 1.103 267 F CA 1.583 59.621 58.000 0.065 0.000 1.248 267 F CB 0.184 39.256 39.000 0.120 0.000 0.999 267 F HN -0.064 nan 8.300 nan 0.000 0.475 268 E N -0.079 120.234 120.200 0.190 0.000 2.340 268 E HA 0.041 4.391 4.350 -0.000 0.000 0.198 268 E C 0.126 176.744 176.600 0.031 0.000 0.961 268 E CA 0.189 56.658 56.400 0.114 0.000 0.905 268 E CB -0.015 29.831 29.700 0.243 0.000 0.884 268 E HN 0.185 nan 8.360 nan 0.000 0.491 269 E N 0.315 120.541 120.200 0.044 0.000 2.266 269 E HA 0.150 4.500 4.350 -0.000 0.000 0.277 269 E C 1.123 177.680 176.600 -0.072 0.000 1.018 269 E CA -0.230 56.181 56.400 0.020 0.000 0.840 269 E CB 1.339 31.086 29.700 0.079 0.000 1.082 269 E HN 0.173 nan 8.360 nan 0.000 0.395 270 I N 1.130 121.615 120.570 -0.141 0.000 2.202 270 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 270 I C 0.275 176.064 176.117 -0.546 0.000 1.091 270 I CA 1.299 62.373 61.300 -0.377 0.000 1.368 270 I CB 0.018 37.726 38.000 -0.487 0.000 1.058 270 I HN 0.370 nan 8.210 nan 0.000 0.410 271 Y N 1.828 122.150 120.300 0.037 0.000 2.686 271 Y HA 0.362 4.912 4.550 -0.000 0.000 0.331 271 Y C -2.237 173.703 175.900 0.067 0.000 0.996 271 Y CA -3.327 54.800 58.100 0.045 0.000 1.293 271 Y CB -0.126 38.358 38.460 0.040 0.000 1.092 271 Y HN -0.029 nan 8.280 nan 0.000 0.524 272 P HA 0.198 nan 4.420 nan 0.000 0.275 272 P C -2.614 174.796 177.300 0.182 0.000 1.227 272 P CA -1.500 61.709 63.100 0.181 0.000 0.781 272 P CB 0.755 32.553 31.700 0.163 0.000 0.906 273 P HA 0.024 nan 4.420 nan 0.000 0.267 273 P C 0.241 177.611 177.300 0.118 0.000 1.200 273 P CA 0.139 63.235 63.100 -0.006 0.000 0.772 273 P CB 0.341 31.751 31.700 -0.484 0.000 0.855 274 E N 1.016 121.268 120.200 0.086 0.000 2.342 274 E HA 0.084 4.434 4.350 -0.000 0.000 0.257 274 E C 0.497 177.226 176.600 0.215 0.000 1.150 274 E CA -0.838 55.650 56.400 0.147 0.000 0.926 274 E CB 0.380 30.140 29.700 0.100 0.000 1.074 274 E HN 0.086 nan 8.360 nan 0.000 0.449 275 V N 1.032 121.082 119.914 0.226 0.000 2.469 275 V HA -0.297 3.823 4.120 -0.000 0.000 0.251 275 V C 2.357 178.587 176.094 0.226 0.000 1.064 275 V CA 2.294 64.751 62.300 0.263 0.000 1.066 275 V CB -1.288 30.627 31.823 0.153 0.000 0.667 275 V HN 0.822 nan 8.190 nan 0.000 0.461 276 A N 0.162 123.074 122.820 0.152 0.000 1.969 276 A HA -0.196 4.123 4.320 -0.000 0.000 0.218 276 A C 2.208 179.882 177.584 0.149 0.000 1.169 276 A CA 1.636 53.756 52.037 0.138 0.000 0.635 276 A CB -0.376 18.680 19.000 0.094 0.000 0.810 276 A HN 0.676 nan 8.150 nan 0.000 0.445 277 E N -0.951 119.294 120.200 0.075 0.000 2.072 277 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 277 E C 1.641 178.210 176.600 -0.051 0.000 0.985 277 E CA 1.242 57.641 56.400 -0.002 0.000 0.801 277 E CB -0.372 29.253 29.700 -0.125 0.000 0.750 277 E HN 0.675 nan 8.360 nan 0.000 0.452 278 F N 1.045 121.015 119.950 0.033 0.000 2.186 278 F HA -0.164 4.363 4.527 -0.000 0.000 0.299 278 F C 2.386 178.270 175.800 0.140 0.000 1.090 278 F CA 0.715 58.739 58.000 0.040 0.000 1.307 278 F CB -0.547 38.456 39.000 0.006 0.000 1.019 278 F HN -0.153 nan 8.300 nan 0.000 0.489 279 V N -0.631 119.467 119.914 0.306 0.000 2.261 279 V HA -0.349 3.771 4.120 -0.000 0.000 0.246 279 V C 2.103 178.342 176.094 0.243 0.000 1.047 279 V CA 2.097 64.551 62.300 0.258 0.000 1.015 279 V CB -1.030 30.917 31.823 0.206 0.000 0.642 279 V HN 0.395 nan 8.190 nan 0.000 0.446 280 Y N 1.750 122.132 120.300 0.136 0.000 2.069 280 Y HA -0.306 4.244 4.550 -0.000 0.000 0.278 280 Y C 2.309 178.305 175.900 0.160 0.000 1.175 280 Y CA 2.516 60.690 58.100 0.123 0.000 1.134 280 Y CB -0.396 38.126 38.460 0.104 0.000 0.965 280 Y HN 0.392 nan 8.280 nan 0.000 0.498 281 I N -0.877 119.762 120.570 0.116 0.000 2.916 281 I HA -0.099 4.071 4.170 -0.000 0.000 0.267 281 I C 1.897 178.161 176.117 0.244 0.000 1.263 281 I CA 1.605 62.972 61.300 0.112 0.000 1.471 281 I CB -0.880 37.285 38.000 0.276 0.000 1.089 281 I HN 0.383 nan 8.210 nan 0.000 0.468 282 T N -2.357 112.328 114.554 0.219 0.000 3.113 282 T HA -0.081 4.268 4.350 -0.000 0.000 0.263 282 T C 1.004 175.689 174.700 -0.025 0.000 1.143 282 T CA 0.835 63.034 62.100 0.165 0.000 1.090 282 T CB -0.517 68.502 68.868 0.251 0.000 0.922 282 T HN 0.609 nan 8.240 nan 0.000 0.521 283 D N 0.844 121.185 120.400 -0.098 0.000 2.947 283 D HA -0.158 4.482 4.640 -0.000 0.000 0.224 283 D C -0.173 176.060 176.300 -0.112 0.000 1.132 283 D CA 1.026 54.928 54.000 -0.163 0.000 0.801 283 D CB -2.058 38.665 40.800 -0.128 0.000 1.097 283 D HN 0.488 nan 8.370 nan 0.000 0.431 284 D N -2.452 117.911 120.400 -0.062 0.000 3.041 284 D HA -0.171 4.469 4.640 -0.000 0.000 0.220 284 D C 1.099 177.341 176.300 -0.096 0.000 1.157 284 D CA 1.497 55.481 54.000 -0.026 0.000 0.876 284 D CB -1.388 39.410 40.800 -0.002 0.000 1.107 284 D HN 0.502 nan 8.370 nan 0.000 0.422 285 T N -1.524 112.905 114.554 -0.208 0.000 2.867 285 T HA -0.102 4.248 4.350 -0.000 0.000 0.268 285 T C 0.699 175.044 174.700 -0.591 0.000 1.057 285 T CA 1.204 63.020 62.100 -0.474 0.000 1.136 285 T CB 0.056 68.486 68.868 -0.730 0.000 0.874 285 T HN 0.305 nan 8.240 nan 0.000 0.466 286 Y N 0.475 120.777 120.300 0.002 0.000 2.633 286 Y HA 0.518 5.068 4.550 -0.000 0.000 0.339 286 Y C 0.721 176.639 175.900 0.029 0.000 1.045 286 Y CA -1.775 56.332 58.100 0.011 0.000 1.098 286 Y CB 0.800 39.266 38.460 0.010 0.000 1.296 286 Y HN -0.115 nan 8.280 nan 0.000 0.494 287 T N -2.713 111.962 114.554 0.202 0.000 2.897 287 T HA 0.266 4.616 4.350 -0.000 0.000 0.278 287 T C 0.966 175.741 174.700 0.125 0.000 0.981 287 T CA -0.756 61.421 62.100 0.130 0.000 0.973 287 T CB 1.490 70.412 68.868 0.090 0.000 1.092 287 T HN 0.783 nan 8.240 nan 0.000 0.543 288 K N 0.166 120.626 120.400 0.101 0.000 2.097 288 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 288 K C 2.122 178.759 176.600 0.062 0.000 1.050 288 K CA 1.119 57.460 56.287 0.090 0.000 0.938 288 K CB -0.203 32.348 32.500 0.085 0.000 0.718 288 K HN 0.478 nan 8.250 nan 0.000 0.442 289 K N 1.244 121.677 120.400 0.055 0.000 2.057 289 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 289 K C 2.036 178.650 176.600 0.024 0.000 1.049 289 K CA 1.654 57.964 56.287 0.037 0.000 0.931 289 K CB -0.053 32.469 32.500 0.036 0.000 0.714 289 K HN 0.294 nan 8.250 nan 0.000 0.440 290 Q N -0.551 119.268 119.800 0.032 0.000 2.050 290 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 290 Q C 2.012 177.983 176.000 -0.049 0.000 0.980 290 Q CA 1.657 57.460 55.803 0.001 0.000 0.840 290 Q CB -0.057 28.704 28.738 0.039 0.000 0.898 290 Q HN 0.100 nan 8.270 nan 0.000 0.424 291 V N 0.722 120.620 119.914 -0.027 0.000 2.343 291 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 291 V C 2.067 178.125 176.094 -0.059 0.000 1.051 291 V CA 1.281 63.545 62.300 -0.061 0.000 1.036 291 V CB -0.396 31.430 31.823 0.005 0.000 0.654 291 V HN 0.289 nan 8.190 nan 0.000 0.451 292 L N -0.380 120.833 121.223 -0.017 0.000 2.056 292 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 292 L C 2.533 179.406 176.870 0.005 0.000 1.078 292 L CA 1.715 56.553 54.840 -0.003 0.000 0.749 292 L CB -1.076 40.998 42.059 0.025 0.000 0.901 292 L HN 0.255 nan 8.230 nan 0.000 0.433 293 R N -1.611 118.883 120.500 -0.011 0.000 2.075 293 R HA -0.166 4.174 4.340 -0.000 0.000 0.232 293 R C 2.136 178.409 176.300 -0.046 0.000 1.126 293 R CA 1.391 57.472 56.100 -0.030 0.000 0.963 293 R CB -0.433 29.835 30.300 -0.054 0.000 0.858 293 R HN 0.187 nan 8.270 nan 0.000 0.435 294 M N 1.463 121.011 119.600 -0.087 0.000 2.202 294 M HA -0.179 4.301 4.480 -0.000 0.000 0.262 294 M C 1.970 178.185 176.300 -0.141 0.000 1.063 294 M CA 1.682 56.900 55.300 -0.137 0.000 1.097 294 M CB -0.194 32.274 32.600 -0.220 0.000 1.382 294 M HN 0.105 nan 8.290 nan 0.000 0.413 295 E N -1.443 118.688 120.200 -0.115 0.000 2.085 295 E HA -0.317 4.033 4.350 -0.000 0.000 0.194 295 E C 2.041 178.594 176.600 -0.079 0.000 0.994 295 E CA 1.781 58.105 56.400 -0.126 0.000 0.801 295 E CB -0.429 29.205 29.700 -0.110 0.000 0.743 295 E HN 0.840 nan 8.360 nan 0.000 0.453 296 H N -0.614 118.384 119.070 -0.120 0.000 2.389 296 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 296 H C 2.227 177.500 175.328 -0.092 0.000 1.081 296 H CA 1.070 57.058 56.048 -0.100 0.000 1.345 296 H CB 0.145 29.882 29.762 -0.041 0.000 1.393 296 H HN 0.240 nan 8.280 nan 0.000 0.520 297 L N 0.329 121.626 121.223 0.123 0.000 2.093 297 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 297 L C 2.171 179.130 176.870 0.148 0.000 1.085 297 L CA 0.986 55.902 54.840 0.127 0.000 0.755 297 L CB -0.444 41.680 42.059 0.108 0.000 0.904 297 L HN 0.202 nan 8.230 nan 0.000 0.435 298 V N -0.426 119.499 119.914 0.017 0.000 2.343 298 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 298 V C 2.538 178.569 176.094 -0.105 0.000 1.051 298 V CA 1.960 64.254 62.300 -0.011 0.000 1.036 298 V CB -0.500 31.159 31.823 -0.273 0.000 0.654 298 V HN 0.413 nan 8.190 nan 0.000 0.451 299 L N -0.661 120.400 121.223 -0.270 0.000 2.046 299 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 299 L C 2.620 179.271 176.870 -0.366 0.000 1.077 299 L CA 1.732 56.236 54.840 -0.560 0.000 0.747 299 L CB -0.516 40.956 42.059 -0.979 0.000 0.896 299 L HN 0.277 nan 8.230 nan 0.000 0.432 300 K N -0.547 119.775 120.400 -0.130 0.000 2.025 300 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 300 K C 2.004 178.610 176.600 0.010 0.000 1.049 300 K CA 1.244 57.542 56.287 0.018 0.000 0.933 300 K CB -0.147 32.416 32.500 0.106 0.000 0.714 300 K HN 0.091 nan 8.250 nan 0.000 0.438 301 V N 1.722 121.649 119.914 0.023 0.000 2.407 301 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 301 V C 1.934 178.008 176.094 -0.033 0.000 1.055 301 V CA 1.460 63.745 62.300 -0.024 0.000 1.049 301 V CB -0.322 31.458 31.823 -0.072 0.000 0.662 301 V HN 0.297 nan 8.190 nan 0.000 0.455 302 L N 0.702 121.901 121.223 -0.041 0.000 2.591 302 L HA 0.079 4.419 4.340 -0.000 0.000 0.228 302 L C 1.275 178.116 176.870 -0.048 0.000 1.133 302 L CA 0.792 55.592 54.840 -0.065 0.000 0.880 302 L CB -0.910 41.061 42.059 -0.146 0.000 1.033 302 L HN 0.683 nan 8.230 nan 0.000 0.450 303 T N -4.001 110.547 114.554 -0.009 0.000 3.946 303 T HA -0.326 4.024 4.350 -0.000 0.000 0.356 303 T C 0.410 175.223 174.700 0.188 0.000 0.758 303 T CA 0.620 62.778 62.100 0.096 0.000 1.911 303 T CB -2.819 66.092 68.868 0.072 0.000 1.835 303 T HN 0.351 nan 8.240 nan 0.000 0.807 304 F N -1.110 118.789 119.950 -0.085 0.000 3.048 304 F HA -0.168 4.359 4.527 0.000 0.000 0.287 304 F C 0.615 176.349 175.800 -0.110 0.000 0.796 304 F CA 1.291 59.230 58.000 -0.101 0.000 1.111 304 F CB -1.355 37.607 39.000 -0.064 0.000 1.320 304 F HN 0.501 nan 8.300 nan 0.000 0.430 305 D N 1.854 122.249 120.400 -0.009 0.000 2.517 305 D HA 0.263 4.903 4.640 -0.000 0.000 0.220 305 D C 1.260 177.471 176.300 -0.149 0.000 1.158 305 D CA 0.025 54.007 54.000 -0.031 0.000 0.992 305 D CB 0.203 40.998 40.800 -0.008 0.000 1.058 305 D HN 0.344 nan 8.370 nan 0.000 0.516 306 L N 0.271 121.361 121.223 -0.223 0.000 2.554 306 L HA 0.170 4.510 4.340 -0.000 0.000 0.225 306 L C 1.307 177.868 176.870 -0.514 0.000 1.104 306 L CA 0.061 54.632 54.840 -0.450 0.000 0.866 306 L CB 0.231 41.959 42.059 -0.552 0.000 1.047 306 L HN 0.146 nan 8.230 nan 0.000 0.468 307 A N 1.277 123.904 122.820 -0.321 0.000 3.037 307 A HA 0.586 4.906 4.320 -0.000 0.000 0.272 307 A C 0.561 178.109 177.584 -0.059 0.000 1.723 307 A CA -0.093 51.821 52.037 -0.206 0.000 1.413 307 A CB -0.592 18.506 19.000 0.163 0.000 1.112 307 A HN 0.220 nan 8.150 nan 0.000 0.606 308 A N 2.187 124.967 122.820 -0.066 0.000 2.281 308 A HA 0.857 5.177 4.320 -0.000 0.000 0.329 308 A C -2.855 174.724 177.584 -0.010 0.000 1.122 308 A CA -1.885 50.148 52.037 -0.006 0.000 0.850 308 A CB 0.514 19.535 19.000 0.036 0.000 1.207 308 A HN 0.416 nan 8.150 nan 0.000 0.495 309 P HA 0.449 nan 4.420 nan 0.000 0.284 309 P C -0.343 176.985 177.300 0.047 0.000 1.253 309 P CA -0.009 63.082 63.100 -0.015 0.000 0.800 309 P CB 1.389 33.111 31.700 0.037 0.000 0.961 310 T N -2.196 112.365 114.554 0.010 0.000 2.864 310 T HA 0.307 4.656 4.350 -0.000 0.000 0.289 310 T C 0.920 175.669 174.700 0.082 0.000 1.082 310 T CA -0.686 61.451 62.100 0.062 0.000 1.009 310 T CB 0.465 69.332 68.868 -0.001 0.000 1.234 310 T HN -0.058 nan 8.240 nan 0.000 0.526 311 V N 1.238 121.210 119.914 0.096 0.000 2.427 311 V HA -0.120 4.000 4.120 -0.000 0.000 0.248 311 V C 2.761 178.759 176.094 -0.159 0.000 1.051 311 V CA 2.351 64.688 62.300 0.063 0.000 1.048 311 V CB -1.314 30.567 31.823 0.097 0.000 0.666 311 V HN 0.993 nan 8.190 nan 0.000 0.456 312 N N 0.264 118.690 118.700 -0.457 0.000 2.104 312 N HA -0.255 4.485 4.740 -0.000 0.000 0.190 312 N C 1.900 177.210 175.510 -0.335 0.000 1.024 312 N CA 1.878 54.648 53.050 -0.466 0.000 0.853 312 N CB -0.151 37.966 38.487 -0.616 0.000 1.008 312 N HN 0.568 nan 8.380 nan 0.000 0.424 313 Q N -1.309 118.306 119.800 -0.307 0.000 2.124 313 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 313 Q C 1.637 177.327 176.000 -0.517 0.000 0.977 313 Q CA 1.388 56.974 55.803 -0.362 0.000 0.850 313 Q CB -0.150 28.365 28.738 -0.371 0.000 0.901 313 Q HN 0.432 nan 8.270 nan 0.000 0.429 314 F N 0.358 120.096 119.950 -0.352 0.000 2.113 314 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 314 F C 2.006 177.198 175.800 -1.014 0.000 1.103 314 F CA 0.962 58.596 58.000 -0.611 0.000 1.248 314 F CB -0.337 38.328 39.000 -0.559 0.000 0.999 314 F HN 0.020 nan 8.300 nan 0.000 0.475 315 L N -0.881 119.971 121.223 -0.618 0.000 2.012 315 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 315 L C 2.431 178.556 176.870 -1.242 0.000 1.073 315 L CA 1.712 56.046 54.840 -0.844 0.000 0.748 315 L CB -0.921 40.755 42.059 -0.638 0.000 0.891 315 L HN 0.124 nan 8.230 nan 0.000 0.431 316 T N -1.241 112.815 114.554 -0.829 0.000 2.915 316 T HA -0.172 4.178 4.350 -0.000 0.000 0.269 316 T C 1.874 176.421 174.700 -0.255 0.000 1.071 316 T CA 1.021 62.824 62.100 -0.495 0.000 1.132 316 T CB 0.011 68.734 68.868 -0.242 0.000 0.878 316 T HN 0.354 nan 8.240 nan 0.000 0.479 317 Q N -0.540 119.106 119.800 -0.257 0.000 2.123 317 Q HA -0.057 4.283 4.340 -0.000 0.000 0.199 317 Q C 1.908 177.950 176.000 0.070 0.000 0.966 317 Q CA 1.073 56.849 55.803 -0.045 0.000 0.845 317 Q CB -0.112 28.600 28.738 -0.042 0.000 0.907 317 Q HN 0.568 nan 8.270 nan 0.000 0.439 318 Y N -0.651 119.506 120.300 -0.239 0.000 2.293 318 Y HA -0.135 4.415 4.550 -0.000 0.000 0.291 318 Y C 1.964 177.700 175.900 -0.272 0.000 1.137 318 Y CA 0.161 58.046 58.100 -0.358 0.000 1.202 318 Y CB -0.572 37.609 38.460 -0.466 0.000 0.990 318 Y HN 0.084 nan 8.280 nan 0.000 0.537 319 F N -0.383 119.461 119.950 -0.177 0.000 2.333 319 F HA -0.141 4.386 4.527 -0.000 0.000 0.300 319 F C 2.045 177.892 175.800 0.079 0.000 1.083 319 F CA 0.360 58.303 58.000 -0.094 0.000 1.395 319 F CB -1.357 37.632 39.000 -0.017 0.000 1.056 319 F HN 0.054 nan 8.300 nan 0.000 0.529 320 L N -0.972 120.439 121.223 0.312 0.000 2.456 320 L HA -0.183 4.157 4.340 -0.000 0.000 0.224 320 L C 1.861 178.841 176.870 0.183 0.000 1.148 320 L CA 0.942 55.915 54.840 0.221 0.000 0.825 320 L CB -0.612 41.545 42.059 0.163 0.000 0.937 320 L HN 0.301 nan 8.230 nan 0.000 0.450 321 H N -0.320 118.814 119.070 0.107 0.000 2.551 321 H HA 0.040 4.595 4.556 -0.000 0.000 0.271 321 H C 0.733 176.144 175.328 0.138 0.000 0.984 321 H CA 0.020 56.122 56.048 0.090 0.000 1.164 321 H CB 0.511 30.302 29.762 0.050 0.000 1.437 321 H HN 0.523 nan 8.280 nan 0.000 0.550 322 Q N 1.303 121.288 119.800 0.308 0.000 2.526 322 Q HA 0.116 4.456 4.340 -0.000 0.000 0.353 322 Q C 0.184 176.271 176.000 0.145 0.000 0.977 322 Q CA -0.331 55.639 55.803 0.278 0.000 1.027 322 Q CB 0.464 29.469 28.738 0.446 0.000 1.272 322 Q HN 0.139 nan 8.270 nan 0.000 0.420 323 Q N 2.940 122.794 119.800 0.091 0.000 2.804 323 Q HA -0.097 4.243 4.340 -0.000 0.000 0.397 323 Q C -1.232 174.786 176.000 0.030 0.000 1.225 323 Q CA -0.119 55.711 55.803 0.045 0.000 1.129 323 Q CB 0.412 29.165 28.738 0.025 0.000 1.182 323 Q HN 0.523 nan 8.270 nan 0.000 0.478 324 P HA -0.083 nan 4.420 nan 0.000 0.272 324 P C -1.078 176.234 177.300 0.020 0.000 1.194 324 P CA 0.450 63.558 63.100 0.012 0.000 0.777 324 P CB 0.117 31.818 31.700 0.001 0.000 0.814 325 A N 1.773 124.603 122.820 0.017 0.000 2.483 325 A HA 0.126 4.446 4.320 -0.000 0.000 0.238 325 A C 0.663 178.233 177.584 -0.024 0.000 1.070 325 A CA -0.167 51.876 52.037 0.010 0.000 0.770 325 A CB -0.335 18.664 19.000 -0.002 0.000 1.008 325 A HN 0.705 nan 8.150 nan 0.000 0.497 326 N N 1.330 120.006 118.700 -0.040 0.000 2.476 326 N HA 0.145 4.885 4.740 -0.000 0.000 0.257 326 N C 0.886 176.314 175.510 -0.136 0.000 0.970 326 N CA -0.148 52.857 53.050 -0.075 0.000 0.938 326 N CB 1.138 39.594 38.487 -0.052 0.000 1.144 326 N HN 0.700 nan 8.380 nan 0.000 0.500 327 C N 3.444 122.631 119.300 -0.189 0.000 2.432 327 C HA 0.106 4.566 4.460 -0.000 0.000 0.280 327 C C 1.970 176.755 174.990 -0.340 0.000 1.353 327 C CA 0.307 59.160 59.018 -0.276 0.000 1.766 327 C CB -0.472 27.103 27.740 -0.275 0.000 1.924 327 C HN 0.669 nan 8.230 nan 0.000 0.509 328 K N 1.095 121.317 120.400 -0.297 0.000 2.103 328 K HA -0.004 4.316 4.320 -0.000 0.000 0.204 328 K C 2.182 178.771 176.600 -0.019 0.000 1.052 328 K CA 1.255 57.466 56.287 -0.128 0.000 0.945 328 K CB -0.184 32.269 32.500 -0.078 0.000 0.722 328 K HN 0.482 nan 8.250 nan 0.000 0.443 329 V N 2.004 121.890 119.914 -0.048 0.000 2.295 329 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 329 V C 2.002 178.112 176.094 0.027 0.000 1.049 329 V CA 1.808 64.110 62.300 0.002 0.000 1.024 329 V CB -0.416 31.405 31.823 -0.003 0.000 0.648 329 V HN 0.345 nan 8.190 nan 0.000 0.447 330 E N 0.075 120.184 120.200 -0.151 0.000 2.058 330 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 330 E C 2.413 179.062 176.600 0.082 0.000 0.997 330 E CA 1.717 57.877 56.400 -0.400 0.000 0.801 330 E CB -0.253 29.022 29.700 -0.708 0.000 0.746 330 E HN 0.505 nan 8.360 nan 0.000 0.450 331 S N 0.856 116.676 115.700 0.200 0.000 2.383 331 S HA -0.121 4.349 4.470 -0.000 0.000 0.227 331 S C 1.889 176.662 174.600 0.288 0.000 1.026 331 S CA 0.619 59.055 58.200 0.393 0.000 0.981 331 S CB -0.134 63.390 63.200 0.540 0.000 0.818 331 S HN 0.139 nan 8.310 nan 0.000 0.472 332 L N 1.794 123.131 121.223 0.191 0.000 2.109 332 L HA 0.134 4.474 4.340 -0.000 0.000 0.207 332 L C 2.244 179.195 176.870 0.134 0.000 1.086 332 L CA 1.625 56.545 54.840 0.133 0.000 0.760 332 L CB -0.920 41.196 42.059 0.095 0.000 0.910 332 L HN 0.224 nan 8.230 nan 0.000 0.437 333 A N -0.753 122.202 122.820 0.226 0.000 1.930 333 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 333 A C 2.182 179.891 177.584 0.208 0.000 1.175 333 A CA 1.836 54.048 52.037 0.291 0.000 0.627 333 A CB -0.449 18.927 19.000 0.625 0.000 0.815 333 A HN 0.464 nan 8.150 nan 0.000 0.443 334 M N -1.728 118.023 119.600 0.252 0.000 2.200 334 M HA -0.028 4.452 4.480 -0.000 0.000 0.265 334 M C 2.154 178.389 176.300 -0.108 0.000 1.066 334 M CA 1.171 56.574 55.300 0.171 0.000 1.127 334 M CB -1.134 31.663 32.600 0.328 0.000 1.379 334 M HN 0.552 nan 8.290 nan 0.000 0.420 335 F N 1.991 121.579 119.950 -0.604 0.000 2.069 335 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 335 F C 2.026 177.510 175.800 -0.526 0.000 1.113 335 F CA 1.638 58.983 58.000 -1.091 0.000 1.214 335 F CB -0.711 37.735 39.000 -0.923 0.000 0.978 335 F HN -0.011 nan 8.300 nan 0.000 0.474 336 L N 0.024 120.952 121.223 -0.490 0.000 2.083 336 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 336 L C 2.785 179.404 176.870 -0.418 0.000 1.083 336 L CA 1.290 55.778 54.840 -0.586 0.000 0.752 336 L CB -1.570 40.266 42.059 -0.372 0.000 0.899 336 L HN 0.369 nan 8.230 nan 0.000 0.433 337 G N -0.851 107.816 108.800 -0.222 0.000 2.443 337 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.219 337 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.219 337 G C 1.502 176.333 174.900 -0.114 0.000 1.131 337 G CA 0.404 45.433 45.100 -0.119 0.000 0.775 337 G HN 0.382 nan 8.290 nan 0.000 0.547 338 E N -0.312 119.787 120.200 -0.168 0.000 2.158 338 E HA 0.083 4.433 4.350 -0.000 0.000 0.191 338 E C 2.474 178.888 176.600 -0.310 0.000 0.982 338 E CA 0.023 56.309 56.400 -0.190 0.000 0.823 338 E CB -0.091 29.554 29.700 -0.092 0.000 0.766 338 E HN 0.389 nan 8.360 nan 0.000 0.468 339 L N 0.747 121.696 121.223 -0.456 0.000 2.131 339 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 339 L C 2.616 179.243 176.870 -0.404 0.000 1.092 339 L CA 1.311 55.873 54.840 -0.464 0.000 0.759 339 L CB -0.465 41.224 42.059 -0.616 0.000 0.903 339 L HN 0.227 nan 8.230 nan 0.000 0.435 340 S N -0.183 115.209 115.700 -0.513 0.000 2.447 340 S HA -0.114 4.356 4.470 -0.000 0.000 0.233 340 S C 1.857 176.291 174.600 -0.276 0.000 1.006 340 S CA 0.675 58.450 58.200 -0.708 0.000 0.957 340 S CB -0.435 62.263 63.200 -0.836 0.000 0.773 340 S HN 0.417 nan 8.310 nan 0.000 0.507 341 L N 0.561 121.654 121.223 -0.217 0.000 2.217 341 L HA 0.041 4.381 4.340 -0.000 0.000 0.211 341 L C 2.330 179.165 176.870 -0.060 0.000 1.107 341 L CA 0.559 55.318 54.840 -0.134 0.000 0.783 341 L CB -0.470 41.451 42.059 -0.231 0.000 0.919 341 L HN 0.326 nan 8.230 nan 0.000 0.442 342 I N -0.504 120.016 120.570 -0.084 0.000 2.353 342 I HA -0.130 4.040 4.170 -0.000 0.000 0.248 342 I C 0.329 176.487 176.117 0.069 0.000 1.119 342 I CA 1.166 62.450 61.300 -0.027 0.000 1.417 342 I CB -0.590 37.330 38.000 -0.133 0.000 1.078 342 I HN 0.186 nan 8.210 nan 0.000 0.421 343 D N 1.466 121.943 120.400 0.128 0.000 2.454 343 D HA 0.357 4.997 4.640 -0.000 0.000 0.225 343 D C 1.115 177.534 176.300 0.197 0.000 1.081 343 D CA -0.010 54.113 54.000 0.204 0.000 0.864 343 D CB 1.919 42.894 40.800 0.291 0.000 1.040 343 D HN 0.018 nan 8.370 nan 0.000 0.517 344 A N 2.393 125.270 122.820 0.095 0.000 1.972 344 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 344 A C 1.058 178.624 177.584 -0.031 0.000 1.169 344 A CA 1.027 53.083 52.037 0.032 0.000 0.635 344 A CB 0.058 19.034 19.000 -0.041 0.000 0.810 344 A HN 0.371 nan 8.150 nan 0.000 0.446 345 D N -0.971 119.405 120.400 -0.039 0.000 2.485 345 D HA 0.326 4.966 4.640 -0.000 0.000 0.229 345 D C -2.068 174.157 176.300 -0.126 0.000 1.101 345 D CA -1.869 52.071 54.000 -0.100 0.000 0.906 345 D CB 1.402 42.144 40.800 -0.096 0.000 1.019 345 D HN 0.197 nan 8.370 nan 0.000 0.516 346 P HA 0.073 nan 4.420 nan 0.000 0.308 346 P C 0.557 177.604 177.300 -0.423 0.000 1.311 346 P CA -0.053 62.817 63.100 -0.383 0.000 1.044 346 P CB 0.352 31.805 31.700 -0.411 0.000 1.561 347 Y N -0.103 120.222 120.300 0.043 0.000 2.571 347 Y HA 0.011 4.561 4.550 -0.000 0.000 0.294 347 Y C 2.090 178.004 175.900 0.024 0.000 1.141 347 Y CA 0.396 58.558 58.100 0.104 0.000 1.308 347 Y CB -0.840 37.683 38.460 0.105 0.000 1.002 347 Y HN -0.121 nan 8.280 nan 0.000 0.551 348 L N 0.374 121.627 121.223 0.050 0.000 2.456 348 L HA -0.117 4.223 4.340 -0.000 0.000 0.224 348 L C 1.839 178.659 176.870 -0.084 0.000 1.148 348 L CA 1.343 56.192 54.840 0.015 0.000 0.825 348 L CB -0.560 41.491 42.059 -0.013 0.000 0.937 348 L HN 0.104 nan 8.230 nan 0.000 0.450 349 K N -1.709 118.537 120.400 -0.256 0.000 2.155 349 K HA -0.064 4.256 4.320 -0.000 0.000 0.203 349 K C -0.135 176.226 176.600 -0.399 0.000 1.052 349 K CA 0.636 56.664 56.287 -0.433 0.000 0.948 349 K CB 0.032 32.039 32.500 -0.822 0.000 0.728 349 K HN 0.112 nan 8.250 nan 0.000 0.448 350 Y N 0.708 121.007 120.300 -0.000 0.000 2.376 350 Y HA 0.267 4.817 4.550 -0.000 0.000 0.325 350 Y C 0.605 176.503 175.900 -0.004 0.000 1.199 350 Y CA -1.045 57.047 58.100 -0.013 0.000 1.206 350 Y CB 0.644 39.111 38.460 0.012 0.000 1.229 350 Y HN -0.183 nan 8.280 nan 0.000 0.480 351 L N 3.881 125.180 121.223 0.128 0.000 2.453 351 L HA 0.168 4.508 4.340 -0.000 0.000 0.261 351 L C -1.376 175.514 176.870 0.033 0.000 1.179 351 L CA -1.629 53.243 54.840 0.053 0.000 0.813 351 L CB 0.603 42.664 42.059 0.004 0.000 1.110 351 L HN 0.459 nan 8.230 nan 0.000 0.466 352 P HA -0.179 nan 4.420 nan 0.000 0.216 352 P C 1.567 178.805 177.300 -0.103 0.000 1.150 352 P CA 1.403 64.533 63.100 0.051 0.000 0.837 352 P CB 0.114 31.937 31.700 0.205 0.000 0.786 353 S N -1.502 113.905 115.700 -0.490 0.000 2.402 353 S HA -0.091 4.379 4.470 -0.000 0.000 0.229 353 S C 1.930 176.487 174.600 -0.072 0.000 1.021 353 S CA 1.270 59.028 58.200 -0.736 0.000 0.974 353 S CB -1.568 60.903 63.200 -1.214 0.000 0.800 353 S HN -0.024 nan 8.310 nan 0.000 0.484 354 V N 1.793 121.612 119.914 -0.158 0.000 2.407 354 V HA 0.029 4.149 4.120 -0.000 0.000 0.245 354 V C 2.424 178.383 176.094 -0.225 0.000 1.041 354 V CA 1.278 63.384 62.300 -0.324 0.000 1.040 354 V CB -0.689 30.918 31.823 -0.361 0.000 0.671 354 V HN 0.452 nan 8.190 nan 0.000 0.455 355 I N 0.902 121.406 120.570 -0.110 0.000 2.127 355 I HA -0.293 3.877 4.170 -0.000 0.000 0.241 355 I C 2.737 178.836 176.117 -0.031 0.000 1.075 355 I CA 1.720 62.971 61.300 -0.081 0.000 1.334 355 I CB -0.638 37.358 38.000 -0.006 0.000 1.040 355 I HN 0.296 nan 8.210 nan 0.000 0.405 356 A N 0.955 123.804 122.820 0.049 0.000 1.917 356 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 356 A C 2.428 180.218 177.584 0.344 0.000 1.182 356 A CA 2.145 54.277 52.037 0.159 0.000 0.633 356 A CB -1.532 17.531 19.000 0.105 0.000 0.819 356 A HN 0.498 nan 8.150 nan 0.000 0.448 357 G N -0.618 108.338 108.800 0.260 0.000 2.433 357 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.216 357 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.216 357 G C 1.803 176.524 174.900 -0.297 0.000 1.186 357 G CA 1.629 46.615 45.100 -0.189 0.000 0.779 357 G HN 0.870 nan 8.290 nan 0.000 0.543 358 A N 1.079 123.744 122.820 -0.260 0.000 1.908 358 A HA 0.231 4.551 4.320 -0.000 0.000 0.218 358 A C 2.803 180.385 177.584 -0.003 0.000 1.181 358 A CA 2.393 54.322 52.037 -0.182 0.000 0.627 358 A CB -0.766 18.104 19.000 -0.217 0.000 0.818 358 A HN 0.838 nan 8.150 nan 0.000 0.445 359 A N -1.448 121.399 122.820 0.045 0.000 1.930 359 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 359 A C 2.009 179.746 177.584 0.255 0.000 1.175 359 A CA 1.552 53.648 52.037 0.098 0.000 0.627 359 A CB -0.636 18.402 19.000 0.063 0.000 0.815 359 A HN 0.580 nan 8.150 nan 0.000 0.443 360 F N 0.314 120.397 119.950 0.221 0.000 2.113 360 F HA -0.107 4.420 4.527 0.000 0.000 0.297 360 F C 2.159 178.150 175.800 0.319 0.000 1.103 360 F CA 1.819 60.035 58.000 0.360 0.000 1.248 360 F CB -0.894 38.451 39.000 0.575 0.000 0.999 360 F HN 0.528 nan 8.300 nan 0.000 0.475 361 H N -0.207 118.972 119.070 0.182 0.000 2.267 361 H HA -0.206 4.350 4.556 -0.000 0.000 0.297 361 H C 2.172 177.537 175.328 0.061 0.000 1.080 361 H CA 2.528 58.617 56.048 0.068 0.000 1.278 361 H CB -0.785 28.962 29.762 -0.025 0.000 1.365 361 H HN 0.250 nan 8.280 nan 0.000 0.489 362 L N 0.345 121.602 121.223 0.058 0.000 2.129 362 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 362 L C 2.361 179.269 176.870 0.063 0.000 1.087 362 L CA 2.021 56.903 54.840 0.070 0.000 0.757 362 L CB -1.156 40.992 42.059 0.149 0.000 0.896 362 L HN 0.492 nan 8.230 nan 0.000 0.434 363 A N -1.324 121.520 122.820 0.039 0.000 1.898 363 A HA -0.084 4.236 4.320 -0.000 0.000 0.214 363 A C 2.163 179.732 177.584 -0.024 0.000 1.183 363 A CA 1.302 53.364 52.037 0.043 0.000 0.622 363 A CB -0.791 18.272 19.000 0.105 0.000 0.824 363 A HN 0.398 nan 8.150 nan 0.000 0.444 364 L N -1.430 119.709 121.223 -0.139 0.000 1.989 364 L HA -0.172 4.168 4.340 -0.000 0.000 0.211 364 L C 2.304 179.089 176.870 -0.143 0.000 1.071 364 L CA 2.326 57.043 54.840 -0.204 0.000 0.749 364 L CB -0.930 40.903 42.059 -0.376 0.000 0.890 364 L HN 0.538 nan 8.230 nan 0.000 0.431 365 Y N 0.089 120.217 120.300 -0.286 0.000 2.070 365 Y HA -0.322 4.228 4.550 -0.000 0.000 0.280 365 Y C 2.557 178.401 175.900 -0.094 0.000 1.148 365 Y CA 2.537 60.491 58.100 -0.243 0.000 1.125 365 Y CB -0.914 37.297 38.460 -0.416 0.000 0.975 365 Y HN 0.219 nan 8.280 nan 0.000 0.492 366 T N -0.425 114.084 114.554 -0.075 0.000 2.699 366 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 366 T C 1.987 176.635 174.700 -0.088 0.000 1.036 366 T CA 1.948 64.029 62.100 -0.031 0.000 1.147 366 T CB -0.702 68.281 68.868 0.191 0.000 0.862 366 T HN 0.234 nan 8.240 nan 0.000 0.446 367 V N 1.217 121.087 119.914 -0.073 0.000 2.535 367 V HA -0.010 4.110 4.120 -0.000 0.000 0.246 367 V C 2.580 178.613 176.094 -0.102 0.000 1.045 367 V CA 1.822 64.083 62.300 -0.066 0.000 1.058 367 V CB -0.423 31.377 31.823 -0.039 0.000 0.689 367 V HN 0.730 nan 8.190 nan 0.000 0.461 368 T N -4.428 110.044 114.554 -0.137 0.000 3.016 368 T HA 0.368 4.718 4.350 -0.000 0.000 0.271 368 T C 1.525 176.124 174.700 -0.169 0.000 0.968 368 T CA 1.053 63.078 62.100 -0.124 0.000 0.891 368 T CB 1.020 69.835 68.868 -0.088 0.000 1.149 368 T HN 0.865 nan 8.240 nan 0.000 0.524 369 G N 1.470 110.089 108.800 -0.302 0.000 2.184 369 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.264 369 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.264 369 G C 0.025 174.869 174.900 -0.093 0.000 0.975 369 G CA 0.515 45.402 45.100 -0.355 0.000 0.642 369 G HN 0.726 nan 8.290 nan 0.000 0.536 370 Q N -0.015 119.752 119.800 -0.054 0.000 2.500 370 Q HA 0.651 4.991 4.340 -0.000 0.000 0.215 370 Q C 0.323 176.372 176.000 0.082 0.000 1.062 370 Q CA 0.445 56.259 55.803 0.018 0.000 0.996 370 Q CB 1.023 29.753 28.738 -0.015 0.000 1.239 370 Q HN 0.225 nan 8.270 nan 0.000 0.578 371 S N -0.826 114.948 115.700 0.123 0.000 2.634 371 S HA 0.294 4.764 4.470 -0.000 0.000 0.296 371 S C -1.651 173.141 174.600 0.321 0.000 1.104 371 S CA -0.782 57.573 58.200 0.257 0.000 0.920 371 S CB 0.647 64.017 63.200 0.283 0.000 1.111 371 S HN 0.622 nan 8.310 nan 0.000 0.493 372 W N 5.099 126.599 121.300 0.333 0.000 2.513 372 W HA 0.065 4.725 4.660 -0.000 0.000 0.339 372 W C -2.573 174.006 176.519 0.101 0.000 1.257 372 W CA -0.745 56.702 57.345 0.170 0.000 1.280 372 W CB 0.217 29.749 29.460 0.119 0.000 1.214 372 W HN 0.401 nan 8.180 nan 0.000 0.567 373 P HA -0.043 nan 4.420 nan 0.000 0.274 373 P C 0.250 177.386 177.300 -0.272 0.000 1.231 373 P CA 0.317 63.314 63.100 -0.171 0.000 0.790 373 P CB 0.921 32.560 31.700 -0.102 0.000 0.951 374 E N 1.851 121.980 120.200 -0.118 0.000 2.153 374 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 374 E C 1.750 178.280 176.600 -0.116 0.000 0.988 374 E CA 2.008 58.348 56.400 -0.099 0.000 0.811 374 E CB -0.572 29.108 29.700 -0.033 0.000 0.746 374 E HN 0.461 nan 8.360 nan 0.000 0.466 375 S N -0.194 115.461 115.700 -0.076 0.000 2.382 375 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 375 S C 2.056 176.583 174.600 -0.121 0.000 1.027 375 S CA 1.067 59.267 58.200 0.000 0.000 0.991 375 S CB -0.536 62.749 63.200 0.142 0.000 0.823 375 S HN 0.317 nan 8.310 nan 0.000 0.469 376 L N 0.700 121.671 121.223 -0.420 0.000 2.141 376 L HA 0.034 4.374 4.340 -0.000 0.000 0.209 376 L C 2.552 179.078 176.870 -0.573 0.000 1.094 376 L CA 1.009 55.362 54.840 -0.812 0.000 0.763 376 L CB -0.578 40.539 42.059 -1.570 0.000 0.908 376 L HN 0.311 nan 8.230 nan 0.000 0.437 377 I N -0.378 119.924 120.570 -0.447 0.000 2.179 377 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 377 I C 2.737 178.819 176.117 -0.058 0.000 1.088 377 I CA 1.388 62.631 61.300 -0.095 0.000 1.357 377 I CB -0.339 37.651 38.000 -0.018 0.000 1.051 377 I HN 0.233 nan 8.210 nan 0.000 0.409 378 R N 0.863 121.317 120.500 -0.077 0.000 2.075 378 R HA -0.188 4.152 4.340 -0.000 0.000 0.232 378 R C 2.295 178.570 176.300 -0.042 0.000 1.126 378 R CA 1.422 57.502 56.100 -0.034 0.000 0.963 378 R CB -0.400 29.892 30.300 -0.014 0.000 0.858 378 R HN 0.313 nan 8.270 nan 0.000 0.435 379 K N 1.161 121.513 120.400 -0.081 0.000 2.057 379 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 379 K C 1.990 178.552 176.600 -0.065 0.000 1.050 379 K CA 2.049 58.284 56.287 -0.087 0.000 0.935 379 K CB -0.096 32.302 32.500 -0.169 0.000 0.715 379 K HN 0.225 nan 8.250 nan 0.000 0.439 380 T N -4.146 110.341 114.554 -0.112 0.000 3.035 380 T HA 0.234 4.584 4.350 -0.000 0.000 0.259 380 T C 1.592 176.116 174.700 -0.292 0.000 1.078 380 T CA 0.498 62.499 62.100 -0.165 0.000 1.132 380 T CB 0.060 68.803 68.868 -0.208 0.000 0.900 380 T HN 0.451 nan 8.240 nan 0.000 0.480 381 G N 0.582 109.315 108.800 -0.112 0.000 2.176 381 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.253 381 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.253 381 G C -0.262 174.692 174.900 0.089 0.000 0.979 381 G CA 0.073 45.147 45.100 -0.043 0.000 0.641 381 G HN 0.579 nan 8.290 nan 0.000 0.530 382 Y N 2.313 122.724 120.300 0.184 0.000 2.327 382 Y HA 0.586 5.136 4.550 -0.000 0.000 0.336 382 Y C 1.255 177.330 175.900 0.290 0.000 1.035 382 Y CA -0.739 57.467 58.100 0.176 0.000 1.165 382 Y CB 1.040 39.577 38.460 0.128 0.000 1.181 382 Y HN 0.313 nan 8.280 nan 0.000 0.494 383 T N -0.779 113.951 114.554 0.293 0.000 2.923 383 T HA 0.283 4.633 4.350 -0.000 0.000 0.281 383 T C 0.954 175.678 174.700 0.040 0.000 0.995 383 T CA -0.795 61.441 62.100 0.227 0.000 0.985 383 T CB 1.079 70.016 68.868 0.116 0.000 1.114 383 T HN 0.407 nan 8.240 nan 0.000 0.548 384 L N 0.384 121.614 121.223 0.012 0.000 2.131 384 L HA 0.074 4.414 4.340 -0.000 0.000 0.210 384 L C 2.570 179.328 176.870 -0.188 0.000 1.092 384 L CA 1.776 56.506 54.840 -0.183 0.000 0.759 384 L CB -1.242 40.722 42.059 -0.158 0.000 0.903 384 L HN 0.881 nan 8.230 nan 0.000 0.435 385 E N -0.795 119.346 120.200 -0.098 0.000 2.106 385 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 385 E C 2.309 178.847 176.600 -0.102 0.000 0.984 385 E CA 1.318 57.665 56.400 -0.089 0.000 0.806 385 E CB -0.128 29.547 29.700 -0.041 0.000 0.750 385 E HN 0.611 nan 8.360 nan 0.000 0.458 386 S N -0.727 114.917 115.700 -0.094 0.000 2.470 386 S HA 0.011 4.481 4.470 -0.000 0.000 0.225 386 S C 1.888 176.341 174.600 -0.245 0.000 1.006 386 S CA 0.374 58.503 58.200 -0.118 0.000 0.934 386 S CB -0.262 62.906 63.200 -0.054 0.000 0.778 386 S HN 0.273 nan 8.310 nan 0.000 0.517 387 L N 0.791 121.818 121.223 -0.327 0.000 2.418 387 L HA 0.164 4.504 4.340 -0.000 0.000 0.218 387 L C 2.623 179.289 176.870 -0.341 0.000 1.125 387 L CA 0.490 55.071 54.840 -0.432 0.000 0.835 387 L CB -0.429 41.280 42.059 -0.582 0.000 0.953 387 L HN 0.279 nan 8.230 nan 0.000 0.454 388 K N 0.935 121.180 120.400 -0.259 0.000 2.032 388 K HA -0.232 4.087 4.320 -0.000 0.000 0.218 388 K C -0.353 176.145 176.600 -0.171 0.000 1.054 388 K CA 2.195 58.360 56.287 -0.203 0.000 0.941 388 K CB -0.926 31.488 32.500 -0.144 0.000 0.720 388 K HN 0.174 nan 8.250 nan 0.000 0.449 389 P HA -0.207 nan 4.420 nan 0.000 0.214 389 P C 1.609 178.798 177.300 -0.184 0.000 1.163 389 P CA 1.261 64.315 63.100 -0.077 0.000 0.889 389 P CB -0.118 31.594 31.700 0.019 0.000 0.790 390 C N -1.153 117.861 119.300 -0.477 0.000 2.429 390 C HA -0.095 4.365 4.460 -0.000 0.000 0.277 390 C C 2.539 177.337 174.990 -0.320 0.000 1.262 390 C CA 0.607 59.155 59.018 -0.784 0.000 1.733 390 C CB -1.972 25.187 27.740 -0.969 0.000 2.010 390 C HN 0.121 nan 8.230 nan 0.000 0.483 391 L N 0.839 121.914 121.223 -0.245 0.000 2.201 391 L HA -0.048 4.292 4.340 -0.000 0.000 0.212 391 L C 2.298 179.157 176.870 -0.020 0.000 1.105 391 L CA 2.011 56.778 54.840 -0.120 0.000 0.775 391 L CB -0.603 41.347 42.059 -0.182 0.000 0.913 391 L HN 0.287 nan 8.230 nan 0.000 0.440 392 M N -1.299 118.283 119.600 -0.030 0.000 2.132 392 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 392 M C 1.835 178.192 176.300 0.095 0.000 1.065 392 M CA 1.277 56.602 55.300 0.041 0.000 1.122 392 M CB -1.232 31.376 32.600 0.013 0.000 1.365 392 M HN 0.199 nan 8.290 nan 0.000 0.411 393 D N 0.890 121.323 120.400 0.055 0.000 2.097 393 D HA -0.119 4.521 4.640 -0.000 0.000 0.195 393 D C 2.054 178.474 176.300 0.201 0.000 0.989 393 D CA 1.051 55.102 54.000 0.085 0.000 0.827 393 D CB -0.266 40.544 40.800 0.016 0.000 0.966 393 D HN 0.187 nan 8.370 nan 0.000 0.456 394 L N -0.097 121.263 121.223 0.229 0.000 2.217 394 L HA -0.089 4.251 4.340 -0.000 0.000 0.211 394 L C 2.084 179.094 176.870 0.233 0.000 1.107 394 L CA 1.504 56.481 54.840 0.230 0.000 0.783 394 L CB -0.431 41.694 42.059 0.110 0.000 0.919 394 L HN 0.051 nan 8.230 nan 0.000 0.442 395 H N -1.061 118.092 119.070 0.138 0.000 2.353 395 H HA -0.125 4.430 4.556 -0.000 0.000 0.300 395 H C 2.096 177.517 175.328 0.154 0.000 1.090 395 H CA 1.896 58.048 56.048 0.173 0.000 1.327 395 H CB 0.188 30.013 29.762 0.105 0.000 1.383 395 H HN 0.317 nan 8.280 nan 0.000 0.508 396 Q N -0.406 119.450 119.800 0.094 0.000 2.079 396 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 396 Q C 2.381 178.419 176.000 0.062 0.000 0.974 396 Q CA 1.728 57.539 55.803 0.013 0.000 0.840 396 Q CB -0.605 28.164 28.738 0.052 0.000 0.898 396 Q HN 0.503 nan 8.270 nan 0.000 0.430 397 T N 1.083 115.724 114.554 0.144 0.000 2.684 397 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 397 T C 1.582 176.375 174.700 0.155 0.000 1.036 397 T CA 1.366 63.563 62.100 0.161 0.000 1.148 397 T CB -0.451 68.536 68.868 0.198 0.000 0.863 397 T HN 0.241 nan 8.240 nan 0.000 0.436 398 Y N 1.768 122.060 120.300 -0.013 0.000 2.128 398 Y HA -0.072 4.478 4.550 -0.000 0.000 0.284 398 Y C 2.109 178.011 175.900 0.004 0.000 1.154 398 Y CA 0.775 58.873 58.100 -0.002 0.000 1.149 398 Y CB -0.936 37.544 38.460 0.033 0.000 0.976 398 Y HN 0.174 nan 8.280 nan 0.000 0.505 399 L N -0.180 120.978 121.223 -0.108 0.000 2.083 399 L HA -0.229 4.111 4.340 -0.000 0.000 0.209 399 L C 2.019 178.850 176.870 -0.064 0.000 1.083 399 L CA 1.679 56.396 54.840 -0.204 0.000 0.752 399 L CB -0.396 41.511 42.059 -0.255 0.000 0.899 399 L HN 0.061 nan 8.230 nan 0.000 0.433 400 K N -0.419 119.985 120.400 0.008 0.000 2.437 400 K HA 0.157 4.477 4.320 -0.000 0.000 0.198 400 K C 1.823 178.487 176.600 0.106 0.000 1.024 400 K CA 0.303 56.619 56.287 0.048 0.000 1.148 400 K CB 0.307 32.841 32.500 0.057 0.000 0.860 400 K HN 0.192 nan 8.250 nan 0.000 0.515 401 A N 2.286 125.180 122.820 0.125 0.000 1.902 401 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 401 A C -0.617 177.066 177.584 0.164 0.000 1.181 401 A CA 1.126 53.262 52.037 0.166 0.000 0.623 401 A CB -1.150 17.980 19.000 0.218 0.000 0.818 401 A HN 0.126 nan 8.150 nan 0.000 0.443 402 P HA -0.154 nan 4.420 nan 0.000 0.217 402 P C 0.944 178.302 177.300 0.097 0.000 1.148 402 P CA 1.391 64.552 63.100 0.102 0.000 0.828 402 P CB -0.020 31.719 31.700 0.065 0.000 0.783 403 Q N -2.857 116.998 119.800 0.092 0.000 2.360 403 Q HA 0.015 4.355 4.340 -0.000 0.000 0.202 403 Q C 0.667 176.714 176.000 0.078 0.000 0.915 403 Q CA 0.230 56.073 55.803 0.068 0.000 0.943 403 Q CB -0.601 28.161 28.738 0.040 0.000 1.064 403 Q HN 0.402 nan 8.270 nan 0.000 0.511 404 H N -0.575 118.523 119.070 0.046 0.000 2.562 404 H HA 0.304 4.860 4.556 -0.000 0.000 0.352 404 H C 0.683 176.039 175.328 0.047 0.000 1.125 404 H CA 0.351 56.427 56.048 0.046 0.000 1.379 404 H CB 1.449 31.243 29.762 0.052 0.000 1.464 404 H HN 0.142 nan 8.280 nan 0.000 0.563 405 A N 4.150 126.980 122.820 0.016 0.000 2.019 405 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 405 A C 0.871 178.597 177.584 0.237 0.000 1.164 405 A CA 0.901 53.006 52.037 0.114 0.000 0.644 405 A CB -0.027 18.981 19.000 0.013 0.000 0.805 405 A HN 0.675 nan 8.150 nan 0.000 0.449 406 Q N -0.385 119.677 119.800 0.437 0.000 2.314 406 Q HA 0.461 4.801 4.340 -0.000 0.000 0.259 406 Q C 0.004 176.086 176.000 0.136 0.000 0.951 406 Q CA -0.056 55.884 55.803 0.227 0.000 0.909 406 Q CB 1.447 30.292 28.738 0.179 0.000 1.236 406 Q HN 0.278 nan 8.270 nan 0.000 0.444 407 Q N 0.480 120.350 119.800 0.117 0.000 2.103 407 Q HA 0.211 4.551 4.340 -0.000 0.000 0.219 407 Q C 0.526 176.594 176.000 0.112 0.000 0.784 407 Q CA 0.093 55.963 55.803 0.113 0.000 1.014 407 Q CB 0.992 29.799 28.738 0.115 0.000 1.183 407 Q HN 0.533 nan 8.270 nan 0.000 0.469 408 S N 0.677 116.438 115.700 0.102 0.000 2.423 408 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 408 S C 1.866 176.545 174.600 0.132 0.000 1.014 408 S CA 0.716 58.977 58.200 0.102 0.000 0.965 408 S CB 0.034 63.287 63.200 0.087 0.000 0.785 408 S HN 0.337 nan 8.310 nan 0.000 0.495 409 I N 1.204 121.862 120.570 0.146 0.000 2.202 409 I HA -0.163 4.006 4.170 -0.000 0.000 0.242 409 I C 2.593 178.957 176.117 0.412 0.000 1.091 409 I CA 1.132 62.584 61.300 0.253 0.000 1.368 409 I CB -0.226 37.850 38.000 0.127 0.000 1.058 409 I HN 0.158 nan 8.210 nan 0.000 0.410 410 R N 0.345 121.057 120.500 0.353 0.000 2.096 410 R HA -0.209 4.131 4.340 -0.000 0.000 0.235 410 R C 2.210 178.618 176.300 0.180 0.000 1.127 410 R CA 1.473 57.763 56.100 0.316 0.000 0.968 410 R CB -0.303 30.154 30.300 0.261 0.000 0.861 410 R HN 0.264 nan 8.270 nan 0.000 0.440 411 E N 1.284 121.576 120.200 0.154 0.000 2.106 411 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 411 E C 1.849 178.510 176.600 0.102 0.000 0.984 411 E CA 1.361 57.824 56.400 0.106 0.000 0.806 411 E CB 0.074 29.826 29.700 0.087 0.000 0.750 411 E HN 0.162 nan 8.360 nan 0.000 0.458 412 K N -0.910 119.564 120.400 0.123 0.000 2.057 412 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 412 K C 1.134 177.724 176.600 -0.017 0.000 1.050 412 K CA 1.243 57.554 56.287 0.040 0.000 0.935 412 K CB -0.211 32.282 32.500 -0.011 0.000 0.715 412 K HN 0.235 nan 8.250 nan 0.000 0.439 413 Y N 0.876 121.177 120.300 0.001 0.000 2.502 413 Y HA 0.086 4.636 4.550 -0.000 0.000 0.295 413 Y C 1.342 177.220 175.900 -0.036 0.000 1.193 413 Y CA 0.409 58.475 58.100 -0.056 0.000 1.295 413 Y CB 0.436 38.734 38.460 -0.270 0.000 1.059 413 Y HN 0.033 nan 8.280 nan 0.000 0.514 414 K N -0.267 120.182 120.400 0.083 0.000 2.314 414 K HA -0.042 4.278 4.320 -0.000 0.000 0.198 414 K C 0.783 177.408 176.600 0.042 0.000 1.045 414 K CA -0.029 56.285 56.287 0.045 0.000 0.988 414 K CB 0.085 32.605 32.500 0.032 0.000 0.783 414 K HN 0.127 nan 8.250 nan 0.000 0.484 415 N N 1.286 120.014 118.700 0.048 0.000 2.395 415 N HA -0.086 4.654 4.740 -0.000 0.000 0.246 415 N C 0.905 176.380 175.510 -0.058 0.000 1.246 415 N CA 0.451 53.496 53.050 -0.009 0.000 0.879 415 N CB 1.107 39.577 38.487 -0.028 0.000 1.098 415 N HN 0.092 nan 8.380 nan 0.000 0.444 416 S N 2.897 118.536 115.700 -0.102 0.000 2.423 416 S HA -0.181 4.289 4.470 -0.000 0.000 0.231 416 S C 1.705 176.115 174.600 -0.317 0.000 1.014 416 S CA 1.150 59.263 58.200 -0.145 0.000 0.965 416 S CB -0.177 62.963 63.200 -0.100 0.000 0.785 416 S HN 0.788 nan 8.310 nan 0.000 0.495 417 K N 0.370 120.541 120.400 -0.382 0.000 2.218 417 K HA -0.156 4.164 4.320 -0.000 0.000 0.205 417 K C 0.520 176.621 176.600 -0.832 0.000 1.046 417 K CA 1.352 57.273 56.287 -0.609 0.000 0.933 417 K CB -0.294 31.805 32.500 -0.668 0.000 0.728 417 K HN 0.542 nan 8.250 nan 0.000 0.454 418 Y N 0.114 120.214 120.300 -0.333 0.000 2.607 418 Y HA 0.199 4.749 4.550 -0.000 0.000 0.266 418 Y C -0.508 175.330 175.900 -0.103 0.000 1.178 418 Y CA -0.274 57.712 58.100 -0.189 0.000 1.226 418 Y CB -0.305 38.081 38.460 -0.124 0.000 1.144 418 Y HN 0.219 nan 8.280 nan 0.000 0.528 419 H N -1.462 117.659 119.070 0.085 0.000 2.822 419 H HA -0.191 4.365 4.556 -0.000 0.000 0.295 419 H C 1.786 177.151 175.328 0.061 0.000 1.151 419 H CA 0.731 56.814 56.048 0.058 0.000 1.151 419 H CB -1.427 28.372 29.762 0.061 0.000 1.343 419 H HN 0.545 nan 8.280 nan 0.000 0.382 420 G N -0.281 108.584 108.800 0.108 0.000 2.269 420 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.277 420 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.277 420 G C 1.344 176.279 174.900 0.059 0.000 1.008 420 G CA 1.187 46.332 45.100 0.076 0.000 0.774 420 G HN 1.177 nan 8.290 nan 0.000 0.511 421 V N -1.340 118.625 119.914 0.085 0.000 2.688 421 V HA -0.107 4.013 4.120 -0.000 0.000 0.256 421 V C 2.617 178.604 176.094 -0.180 0.000 1.084 421 V CA 2.699 65.000 62.300 0.002 0.000 1.103 421 V CB -0.657 31.201 31.823 0.058 0.000 0.688 421 V HN 1.263 nan 8.190 nan 0.000 0.480 422 S N -0.097 115.397 115.700 -0.343 0.000 2.561 422 S HA 0.151 4.621 4.470 -0.000 0.000 0.225 422 S C 1.635 176.148 174.600 -0.146 0.000 0.977 422 S CA 1.065 58.933 58.200 -0.553 0.000 0.926 422 S CB -0.599 62.199 63.200 -0.671 0.000 0.769 422 S HN 0.638 nan 8.310 nan 0.000 0.533 423 L N 0.483 121.671 121.223 -0.058 0.000 2.446 423 L HA 0.310 4.650 4.340 -0.000 0.000 0.219 423 L C 0.698 177.579 176.870 0.018 0.000 1.116 423 L CA -0.007 54.831 54.840 -0.003 0.000 0.844 423 L CB -0.375 41.689 42.059 0.008 0.000 0.970 423 L HN 0.269 nan 8.230 nan 0.000 0.457 424 L N 0.441 121.683 121.223 0.032 0.000 2.483 424 L HA -0.034 4.306 4.340 -0.000 0.000 0.275 424 L C 0.160 177.071 176.870 0.069 0.000 1.220 424 L CA 0.092 54.968 54.840 0.060 0.000 0.833 424 L CB 0.047 42.161 42.059 0.091 0.000 1.102 424 L HN 0.144 nan 8.230 nan 0.000 0.490 425 N N 2.426 121.147 118.700 0.034 0.000 2.488 425 N HA 0.224 4.964 4.740 -0.000 0.000 0.274 425 N C -2.327 173.149 175.510 -0.056 0.000 1.111 425 N CA -1.043 51.996 53.050 -0.018 0.000 0.974 425 N CB 0.538 39.013 38.487 -0.019 0.000 1.089 425 N HN 0.394 nan 8.380 nan 0.000 0.465 426 P HA 0.095 nan 4.420 nan 0.000 0.268 426 P C -2.628 174.613 177.300 -0.097 0.000 1.208 426 P CA -0.929 61.883 63.100 -0.481 0.000 0.777 426 P CB -0.250 30.849 31.700 -1.002 0.000 0.875 427 P HA 0.095 nan 4.420 nan 0.000 0.276 427 P C 0.803 178.246 177.300 0.240 0.000 1.230 427 P CA -0.095 63.127 63.100 0.204 0.000 0.776 427 P CB 0.589 32.500 31.700 0.351 0.000 0.888 428 E N 1.726 122.018 120.200 0.154 0.000 2.152 428 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 428 E C 0.151 176.905 176.600 0.257 0.000 0.983 428 E CA 0.724 57.208 56.400 0.139 0.000 0.818 428 E CB -0.292 29.450 29.700 0.069 0.000 0.758 428 E HN 0.529 nan 8.360 nan 0.000 0.467 429 T N -2.351 112.327 114.554 0.206 0.000 2.838 429 T HA 0.520 4.870 4.350 -0.000 0.000 0.292 429 T C 0.445 175.142 174.700 -0.006 0.000 1.113 429 T CA -0.926 61.242 62.100 0.112 0.000 1.008 429 T CB 1.454 70.362 68.868 0.066 0.000 1.259 429 T HN 0.091 nan 8.240 nan 0.000 0.520 430 L N -0.193 120.915 121.223 -0.193 0.000 2.858 430 L HA 0.391 4.731 4.340 -0.000 0.000 0.251 430 L C 0.178 176.887 176.870 -0.269 0.000 1.149 430 L CA -0.558 54.074 54.840 -0.348 0.000 0.955 430 L CB -0.436 41.347 42.059 -0.460 0.000 1.289 430 L HN 0.820 nan 8.230 nan 0.000 0.542 431 N N 1.714 120.346 118.700 -0.114 0.000 2.652 431 N HA -0.190 4.550 4.740 -0.000 0.000 0.281 431 N C -0.516 174.935 175.510 -0.098 0.000 1.084 431 N CA 0.065 53.076 53.050 -0.066 0.000 0.775 431 N CB -0.670 37.818 38.487 0.001 0.000 0.923 431 N HN 0.296 nan 8.380 nan 0.000 0.558 432 L N 0.000 121.158 121.223 -0.109 0.000 2.949 432 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 432 L CA 0.000 54.772 54.840 -0.113 0.000 0.813 432 L CB 0.000 41.968 42.059 -0.152 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502