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 2c5n_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 0.000 176.178 176.094 0.140 0.000 1.182 175 V CA 0.000 62.413 62.300 0.189 0.000 1.235 175 V CB 0.000 31.901 31.823 0.130 0.000 1.184 176 P HA -0.182 nan 4.420 nan 0.000 0.222 176 P C 0.957 178.240 177.300 -0.027 0.000 1.141 176 P CA 1.874 65.016 63.100 0.069 0.000 0.801 176 P CB 0.137 31.826 31.700 -0.019 0.000 0.749 177 D N -2.629 117.667 120.400 -0.174 0.000 2.265 177 D HA -0.158 4.483 4.640 0.001 0.000 0.208 177 D C 1.093 177.019 176.300 -0.623 0.000 0.977 177 D CA 1.178 54.906 54.000 -0.453 0.000 0.871 177 D CB -0.214 40.164 40.800 -0.703 0.000 0.925 177 D HN 0.348 nan 8.370 nan 0.000 0.485 178 Y N -2.507 117.842 120.300 0.081 0.000 2.426 178 Y HA 0.142 4.693 4.550 0.001 0.000 0.249 178 Y C 1.852 177.825 175.900 0.122 0.000 1.103 178 Y CA -0.207 57.940 58.100 0.078 0.000 1.256 178 Y CB -0.196 38.292 38.460 0.046 0.000 1.208 178 Y HN 0.021 nan 8.280 nan 0.000 0.519 179 H N 1.185 120.338 119.070 0.138 0.000 2.267 179 H HA -0.248 4.309 4.556 0.001 0.000 0.291 179 H C 2.191 177.617 175.328 0.163 0.000 1.094 179 H CA 2.633 58.763 56.048 0.136 0.000 1.227 179 H CB 0.100 29.916 29.762 0.089 0.000 1.351 179 H HN 0.351 nan 8.280 nan 0.000 0.483 180 E N -0.409 120.007 120.200 0.360 0.000 2.023 180 E HA -0.221 4.130 4.350 0.001 0.000 0.196 180 E C 1.990 178.718 176.600 0.214 0.000 1.003 180 E CA 1.469 58.038 56.400 0.282 0.000 0.809 180 E CB -0.069 29.751 29.700 0.201 0.000 0.755 180 E HN 0.596 nan 8.360 nan 0.000 0.449 181 D N 0.227 120.734 120.400 0.180 0.000 2.158 181 D HA -0.179 4.462 4.640 0.001 0.000 0.197 181 D C 1.996 178.402 176.300 0.175 0.000 0.995 181 D CA 0.949 55.050 54.000 0.167 0.000 0.846 181 D CB -0.172 40.735 40.800 0.177 0.000 0.941 181 D HN 0.273 nan 8.370 nan 0.000 0.456 182 I N 0.150 120.819 120.570 0.165 0.000 2.286 182 I HA -0.222 3.948 4.170 0.001 0.000 0.245 182 I C 2.487 178.661 176.117 0.096 0.000 1.104 182 I CA 0.752 62.132 61.300 0.133 0.000 1.397 182 I CB -0.222 37.825 38.000 0.079 0.000 1.072 182 I HN 0.151 nan 8.210 nan 0.000 0.417 183 H N 0.750 119.815 119.070 -0.008 0.000 2.289 183 H HA -0.201 4.355 4.556 0.001 0.000 0.296 183 H C 2.106 177.510 175.328 0.127 0.000 1.091 183 H CA 2.299 58.362 56.048 0.025 0.000 1.274 183 H CB 0.025 29.803 29.762 0.026 0.000 1.364 183 H HN 0.191 nan 8.280 nan 0.000 0.490 184 T N 0.304 114.914 114.554 0.093 0.000 2.788 184 T HA -0.184 4.167 4.350 0.001 0.000 0.268 184 T C 1.680 176.429 174.700 0.082 0.000 1.044 184 T CA 1.458 63.598 62.100 0.068 0.000 1.139 184 T CB -0.558 68.397 68.868 0.145 0.000 0.867 184 T HN 0.427 nan 8.240 nan 0.000 0.454 185 Y N 1.441 121.736 120.300 -0.008 0.000 2.263 185 Y HA 0.100 4.651 4.550 0.001 0.000 0.292 185 Y C 1.891 177.778 175.900 -0.020 0.000 1.130 185 Y CA 0.698 58.795 58.100 -0.005 0.000 1.179 185 Y CB -0.470 37.993 38.460 0.004 0.000 0.998 185 Y HN 0.134 nan 8.280 nan 0.000 0.532 186 L N -0.317 120.842 121.223 -0.105 0.000 2.083 186 L HA -0.231 4.110 4.340 0.001 0.000 0.209 186 L C 2.570 179.440 176.870 -0.000 0.000 1.083 186 L CA 1.125 55.851 54.840 -0.190 0.000 0.752 186 L CB -0.496 41.340 42.059 -0.372 0.000 0.899 186 L HN 0.094 nan 8.230 nan 0.000 0.433 187 R N 0.165 120.673 120.500 0.014 0.000 2.115 187 R HA -0.175 4.166 4.340 0.001 0.000 0.230 187 R C 2.062 178.356 176.300 -0.011 0.000 1.111 187 R CA 1.332 57.452 56.100 0.032 0.000 0.976 187 R CB -0.342 29.909 30.300 -0.083 0.000 0.870 187 R HN 0.542 nan 8.270 nan 0.000 0.445 188 E N 0.002 120.166 120.200 -0.061 0.000 2.072 188 E HA -0.142 4.208 4.350 0.001 0.000 0.190 188 E C 1.600 178.128 176.600 -0.120 0.000 0.982 188 E CA 0.840 57.200 56.400 -0.065 0.000 0.803 188 E CB 0.127 29.811 29.700 -0.026 0.000 0.755 188 E HN 0.003 nan 8.360 nan 0.000 0.453 189 M N 1.417 120.865 119.600 -0.254 0.000 2.254 189 M HA -0.091 4.390 4.480 0.001 0.000 0.265 189 M C 2.078 178.324 176.300 -0.089 0.000 1.066 189 M CA 1.546 56.700 55.300 -0.243 0.000 1.123 189 M CB -0.869 31.473 32.600 -0.432 0.000 1.388 189 M HN 0.306 nan 8.290 nan 0.000 0.425 190 E N -0.363 119.825 120.200 -0.020 0.000 2.204 190 E HA -0.123 4.228 4.350 0.001 0.000 0.195 190 E C 1.645 178.263 176.600 0.030 0.000 0.990 190 E CA 1.396 57.828 56.400 0.053 0.000 0.821 190 E CB -0.512 29.281 29.700 0.155 0.000 0.750 190 E HN 0.288 nan 8.360 nan 0.000 0.477 191 V N 0.958 120.878 119.914 0.011 0.000 2.719 191 V HA -0.114 4.007 4.120 0.001 0.000 0.252 191 V C 1.940 178.039 176.094 0.007 0.000 1.065 191 V CA 1.685 63.993 62.300 0.014 0.000 1.086 191 V CB -0.270 31.561 31.823 0.013 0.000 0.700 191 V HN 0.198 nan 8.190 nan 0.000 0.467 192 K N -0.951 119.446 120.400 -0.006 0.000 2.305 192 K HA 0.008 4.329 4.320 0.001 0.000 0.199 192 K C 1.591 178.192 176.600 0.003 0.000 1.047 192 K CA 0.916 57.201 56.287 -0.004 0.000 0.976 192 K CB -0.125 32.367 32.500 -0.014 0.000 0.765 192 K HN 0.357 nan 8.250 nan 0.000 0.474 193 C N 1.542 120.845 119.300 0.006 0.000 2.780 193 C HA 0.198 4.659 4.460 0.001 0.000 0.287 193 C C 0.450 175.463 174.990 0.038 0.000 1.288 193 C CA -0.765 58.265 59.018 0.020 0.000 1.713 193 C CB -0.968 26.784 27.740 0.020 0.000 1.955 193 C HN 0.241 nan 8.230 nan 0.000 0.613 194 K N 2.653 123.075 120.400 0.035 0.000 2.322 194 K HA 0.216 4.537 4.320 0.001 0.000 0.283 194 K C -2.041 174.589 176.600 0.050 0.000 1.042 194 K CA -0.777 55.538 56.287 0.047 0.000 0.958 194 K CB 0.773 33.295 32.500 0.038 0.000 0.984 194 K HN 0.192 nan 8.250 nan 0.000 0.473 195 P HA 0.125 nan 4.420 nan 0.000 0.274 195 P C -1.116 176.246 177.300 0.104 0.000 1.256 195 P CA -0.447 62.708 63.100 0.092 0.000 0.795 195 P CB 0.533 32.325 31.700 0.154 0.000 1.038 196 K N 0.345 120.825 120.400 0.132 0.000 2.322 196 K HA 0.098 4.419 4.320 0.001 0.000 0.283 196 K C 1.124 177.811 176.600 0.144 0.000 1.042 196 K CA -0.175 56.184 56.287 0.120 0.000 0.958 196 K CB 0.104 32.672 32.500 0.113 0.000 0.984 196 K HN 0.255 nan 8.250 nan 0.000 0.473 197 V N 1.408 121.347 119.914 0.043 0.000 2.809 197 V HA 0.042 4.162 4.120 0.001 0.000 0.256 197 V C 1.099 177.146 176.094 -0.079 0.000 1.080 197 V CA 1.999 64.286 62.300 -0.022 0.000 1.102 197 V CB -0.387 31.394 31.823 -0.070 0.000 0.705 197 V HN 0.707 nan 8.190 nan 0.000 0.475 198 G N -0.732 108.046 108.800 -0.037 0.000 3.371 198 G HA2 0.033 3.994 3.960 0.001 0.000 0.248 198 G HA3 0.033 3.994 3.960 0.001 0.000 0.248 198 G C 0.987 175.860 174.900 -0.046 0.000 1.161 198 G CA 0.443 45.503 45.100 -0.067 0.000 0.796 198 G HN 0.824 nan 8.290 nan 0.000 0.539 199 Y N -0.711 119.578 120.300 -0.017 0.000 2.352 199 Y HA 0.033 4.584 4.550 0.001 0.000 0.292 199 Y C 2.214 178.110 175.900 -0.007 0.000 1.136 199 Y CA 1.003 59.095 58.100 -0.013 0.000 1.227 199 Y CB -0.303 38.151 38.460 -0.009 0.000 0.991 199 Y HN 0.167 nan 8.280 nan 0.000 0.545 200 M N 1.856 121.202 119.600 -0.425 0.000 2.213 200 M HA -0.129 4.352 4.480 0.001 0.000 0.263 200 M C 2.292 178.571 176.300 -0.035 0.000 1.062 200 M CA 1.772 56.944 55.300 -0.212 0.000 1.105 200 M CB -0.628 31.776 32.600 -0.328 0.000 1.385 200 M HN 0.453 nan 8.290 nan 0.000 0.417 201 K N -0.188 120.181 120.400 -0.052 0.000 2.097 201 K HA -0.175 4.146 4.320 0.001 0.000 0.205 201 K C 1.566 178.172 176.600 0.010 0.000 1.050 201 K CA 1.374 57.647 56.287 -0.023 0.000 0.938 201 K CB -0.219 32.258 32.500 -0.037 0.000 0.718 201 K HN 0.343 nan 8.250 nan 0.000 0.442 202 K N 0.764 121.183 120.400 0.033 0.000 2.504 202 K HA 0.012 4.333 4.320 0.001 0.000 0.195 202 K C 0.318 176.954 176.600 0.059 0.000 1.036 202 K CA 0.348 56.661 56.287 0.044 0.000 0.984 202 K CB 0.228 32.759 32.500 0.052 0.000 0.788 202 K HN 0.199 nan 8.250 nan 0.000 0.488 203 Q N 1.312 121.165 119.800 0.088 0.000 2.361 203 Q HA 0.065 4.406 4.340 0.001 0.000 0.250 203 Q C -1.814 174.217 176.000 0.052 0.000 1.023 203 Q CA -1.446 54.409 55.803 0.086 0.000 0.915 203 Q CB 1.125 29.949 28.738 0.145 0.000 1.238 203 Q HN 0.080 nan 8.270 nan 0.000 0.451 204 P HA -0.139 nan 4.420 nan 0.000 0.217 204 P C 0.435 177.749 177.300 0.024 0.000 1.150 204 P CA 1.218 64.332 63.100 0.023 0.000 0.832 204 P CB 0.561 32.271 31.700 0.017 0.000 0.787 205 D N -1.074 119.346 120.400 0.032 0.000 2.407 205 D HA 0.079 4.719 4.640 0.001 0.000 0.208 205 D C 0.739 177.062 176.300 0.038 0.000 1.083 205 D CA -0.103 53.915 54.000 0.030 0.000 0.844 205 D CB 0.215 41.033 40.800 0.029 0.000 0.967 205 D HN 0.057 nan 8.370 nan 0.000 0.506 206 I N -2.374 118.228 120.570 0.053 0.000 2.957 206 I HA 0.609 4.779 4.170 0.001 0.000 0.310 206 I C -0.414 175.735 176.117 0.053 0.000 1.063 206 I CA -0.601 60.734 61.300 0.059 0.000 1.033 206 I CB 1.377 39.427 38.000 0.083 0.000 1.230 206 I HN -0.250 nan 8.210 nan 0.000 0.447 207 T N 0.989 115.570 114.554 0.046 0.000 2.916 207 T HA 0.374 4.724 4.350 0.001 0.000 0.292 207 T C 0.757 175.474 174.700 0.028 0.000 1.064 207 T CA -0.472 61.643 62.100 0.025 0.000 1.011 207 T CB 1.391 70.268 68.868 0.014 0.000 1.152 207 T HN 0.741 nan 8.240 nan 0.000 0.510 208 N N 0.740 119.441 118.700 0.001 0.000 2.137 208 N HA -0.159 4.581 4.740 0.001 0.000 0.190 208 N C 1.949 177.479 175.510 0.034 0.000 1.017 208 N CA 1.491 54.543 53.050 0.004 0.000 0.859 208 N CB -0.012 38.463 38.487 -0.020 0.000 1.002 208 N HN 0.542 nan 8.380 nan 0.000 0.428 209 S N 0.437 116.153 115.700 0.026 0.000 2.387 209 S HA -0.018 4.453 4.470 0.001 0.000 0.226 209 S C 1.902 176.532 174.600 0.049 0.000 1.026 209 S CA 0.612 58.832 58.200 0.034 0.000 0.972 209 S CB -0.045 63.161 63.200 0.012 0.000 0.814 209 S HN 0.203 nan 8.310 nan 0.000 0.477 210 M N 0.839 120.466 119.600 0.045 0.000 2.159 210 M HA -0.032 4.449 4.480 0.001 0.000 0.263 210 M C 2.566 178.909 176.300 0.072 0.000 1.063 210 M CA 1.402 56.732 55.300 0.050 0.000 1.110 210 M CB -0.338 32.288 32.600 0.043 0.000 1.374 210 M HN 0.338 nan 8.290 nan 0.000 0.411 211 R N 0.488 121.039 120.500 0.085 0.000 2.096 211 R HA -0.127 4.214 4.340 0.001 0.000 0.235 211 R C 2.044 178.410 176.300 0.110 0.000 1.127 211 R CA 1.578 57.743 56.100 0.108 0.000 0.968 211 R CB -0.182 30.192 30.300 0.124 0.000 0.861 211 R HN 0.367 nan 8.270 nan 0.000 0.440 212 A N 1.041 123.924 122.820 0.106 0.000 1.930 212 A HA -0.091 4.230 4.320 0.001 0.000 0.217 212 A C 2.125 179.787 177.584 0.130 0.000 1.175 212 A CA 1.076 53.188 52.037 0.125 0.000 0.627 212 A CB -0.379 18.719 19.000 0.163 0.000 0.815 212 A HN 0.328 nan 8.150 nan 0.000 0.443 213 I N -0.735 119.906 120.570 0.117 0.000 2.286 213 I HA -0.237 3.934 4.170 0.001 0.000 0.248 213 I C 2.429 178.639 176.117 0.155 0.000 1.115 213 I CA 1.242 62.613 61.300 0.118 0.000 1.392 213 I CB -0.244 37.800 38.000 0.073 0.000 1.065 213 I HN 0.413 nan 8.210 nan 0.000 0.418 214 L N 0.329 121.641 121.223 0.148 0.000 2.056 214 L HA -0.110 4.231 4.340 0.001 0.000 0.207 214 L C 2.339 179.386 176.870 0.296 0.000 1.078 214 L CA 1.695 56.667 54.840 0.220 0.000 0.749 214 L CB -0.368 41.788 42.059 0.162 0.000 0.901 214 L HN -0.054 nan 8.230 nan 0.000 0.433 215 V N -0.089 119.934 119.914 0.182 0.000 2.427 215 V HA -0.288 3.833 4.120 0.001 0.000 0.248 215 V C 2.273 178.435 176.094 0.112 0.000 1.051 215 V CA 1.944 64.318 62.300 0.122 0.000 1.048 215 V CB -0.765 31.094 31.823 0.060 0.000 0.666 215 V HN 0.582 nan 8.190 nan 0.000 0.456 216 D N -1.251 119.229 120.400 0.133 0.000 2.144 216 D HA -0.267 4.374 4.640 0.001 0.000 0.199 216 D C 1.893 178.292 176.300 0.165 0.000 0.984 216 D CA 1.402 55.472 54.000 0.117 0.000 0.834 216 D CB -0.204 40.668 40.800 0.119 0.000 0.955 216 D HN 0.553 nan 8.370 nan 0.000 0.465 217 W N 0.807 122.133 121.300 0.044 0.000 2.358 217 W HA -0.084 4.577 4.660 0.001 0.000 0.303 217 W C 1.612 178.170 176.519 0.065 0.000 1.208 217 W CA 1.183 58.559 57.345 0.053 0.000 1.274 217 W CB -0.348 29.146 29.460 0.058 0.000 1.138 217 W HN 0.027 nan 8.180 nan 0.000 0.515 218 L N -0.223 120.955 121.223 -0.076 0.000 2.093 218 L HA -0.231 4.109 4.340 0.001 0.000 0.208 218 L C 2.338 179.097 176.870 -0.186 0.000 1.085 218 L CA 1.062 55.736 54.840 -0.275 0.000 0.755 218 L CB -1.259 40.765 42.059 -0.058 0.000 0.904 218 L HN -0.157 nan 8.230 nan 0.000 0.435 219 V N 0.034 119.900 119.914 -0.080 0.000 2.324 219 V HA -0.347 3.774 4.120 0.001 0.000 0.250 219 V C 2.476 178.527 176.094 -0.072 0.000 1.060 219 V CA 2.201 64.474 62.300 -0.045 0.000 1.042 219 V CB -0.418 31.405 31.823 0.001 0.000 0.650 219 V HN 0.491 nan 8.190 nan 0.000 0.450 220 E N -0.362 119.771 120.200 -0.112 0.000 2.107 220 E HA -0.147 4.203 4.350 0.001 0.000 0.191 220 E C 2.179 178.670 176.600 -0.182 0.000 0.982 220 E CA 1.161 57.493 56.400 -0.114 0.000 0.809 220 E CB 0.039 29.695 29.700 -0.074 0.000 0.756 220 E HN 0.425 nan 8.360 nan 0.000 0.459 221 V N 0.544 120.258 119.914 -0.333 0.000 2.287 221 V HA -0.248 3.873 4.120 0.001 0.000 0.248 221 V C 2.363 178.414 176.094 -0.071 0.000 1.053 221 V CA 1.992 64.145 62.300 -0.246 0.000 1.027 221 V CB -1.086 30.467 31.823 -0.451 0.000 0.646 221 V HN 0.500 nan 8.190 nan 0.000 0.447 222 G N -0.529 108.226 108.800 -0.076 0.000 2.440 222 G HA2 -0.241 3.720 3.960 0.001 0.000 0.218 222 G HA3 -0.241 3.720 3.960 0.001 0.000 0.218 222 G C 1.496 176.391 174.900 -0.009 0.000 1.154 222 G CA 0.794 45.891 45.100 -0.005 0.000 0.767 222 G HN 0.484 nan 8.290 nan 0.000 0.552 223 E N 0.409 120.586 120.200 -0.039 0.000 2.051 223 E HA -0.125 4.225 4.350 0.001 0.000 0.192 223 E C 2.391 178.928 176.600 -0.106 0.000 0.991 223 E CA 1.248 57.617 56.400 -0.051 0.000 0.799 223 E CB -0.273 29.400 29.700 -0.044 0.000 0.748 223 E HN 0.448 nan 8.360 nan 0.000 0.449 224 E N 0.005 120.101 120.200 -0.174 0.000 2.058 224 E HA -0.163 4.188 4.350 0.001 0.000 0.194 224 E C 1.331 177.642 176.600 -0.481 0.000 0.997 224 E CA 1.193 57.382 56.400 -0.351 0.000 0.801 224 E CB -0.247 29.151 29.700 -0.503 0.000 0.746 224 E HN 0.336 nan 8.360 nan 0.000 0.450 225 Y N -0.094 120.142 120.300 -0.107 0.000 2.468 225 Y HA 0.262 4.812 4.550 0.001 0.000 0.268 225 Y C -0.018 175.824 175.900 -0.097 0.000 1.177 225 Y CA -0.035 57.990 58.100 -0.125 0.000 1.265 225 Y CB 0.274 38.619 38.460 -0.192 0.000 1.103 225 Y HN -0.146 nan 8.280 nan 0.000 0.522 226 K N 0.809 121.211 120.400 0.003 0.000 3.150 226 K HA -0.195 4.126 4.320 0.001 0.000 0.267 226 K C -0.853 175.766 176.600 0.032 0.000 1.028 226 K CA 0.147 56.436 56.287 0.004 0.000 0.753 226 K CB -1.751 30.740 32.500 -0.015 0.000 1.288 226 K HN 0.348 nan 8.250 nan 0.000 0.473 227 L N 1.130 122.383 121.223 0.050 0.000 2.399 227 L HA 0.188 4.529 4.340 0.001 0.000 0.266 227 L C 1.231 178.142 176.870 0.069 0.000 1.114 227 L CA -0.839 54.039 54.840 0.064 0.000 0.804 227 L CB 0.675 42.780 42.059 0.076 0.000 1.146 227 L HN 0.136 nan 8.230 nan 0.000 0.451 228 Q N 1.396 121.243 119.800 0.078 0.000 2.421 228 Q HA 0.040 4.381 4.340 0.001 0.000 0.255 228 Q C 0.642 176.707 176.000 0.108 0.000 1.013 228 Q CA -0.134 55.723 55.803 0.090 0.000 0.895 228 Q CB 0.540 29.329 28.738 0.086 0.000 1.271 228 Q HN 0.475 nan 8.270 nan 0.000 0.460 229 N N 1.742 120.522 118.700 0.133 0.000 2.094 229 N HA -0.229 4.512 4.740 0.001 0.000 0.191 229 N C 1.440 177.063 175.510 0.189 0.000 1.023 229 N CA 1.419 54.575 53.050 0.176 0.000 0.857 229 N CB -0.034 38.577 38.487 0.207 0.000 1.013 229 N HN 0.593 nan 8.380 nan 0.000 0.426 230 E N 0.434 120.698 120.200 0.107 0.000 2.171 230 E HA -0.134 4.217 4.350 0.001 0.000 0.197 230 E C 1.498 178.156 176.600 0.097 0.000 0.997 230 E CA 1.575 58.020 56.400 0.074 0.000 0.810 230 E CB -0.401 29.327 29.700 0.047 0.000 0.738 230 E HN 0.298 nan 8.360 nan 0.000 0.467 231 T N 0.633 115.245 114.554 0.097 0.000 2.788 231 T HA -0.143 4.208 4.350 0.001 0.000 0.268 231 T C 1.659 176.374 174.700 0.025 0.000 1.044 231 T CA 1.220 63.363 62.100 0.072 0.000 1.139 231 T CB -0.341 68.583 68.868 0.093 0.000 0.867 231 T HN 0.216 nan 8.240 nan 0.000 0.454 232 L N 0.557 121.815 121.223 0.058 0.000 2.027 232 L HA -0.014 4.326 4.340 0.001 0.000 0.206 232 L C 2.162 178.997 176.870 -0.058 0.000 1.074 232 L CA 1.952 56.792 54.840 -0.000 0.000 0.745 232 L CB -0.760 41.306 42.059 0.011 0.000 0.898 232 L HN 0.208 nan 8.230 nan 0.000 0.433 233 H N -0.683 118.345 119.070 -0.070 0.000 2.389 233 H HA -0.049 4.507 4.556 0.001 0.000 0.299 233 H C 2.182 177.401 175.328 -0.182 0.000 1.081 233 H CA 2.065 58.059 56.048 -0.091 0.000 1.345 233 H CB -0.233 29.491 29.762 -0.064 0.000 1.393 233 H HN 0.293 nan 8.280 nan 0.000 0.520 234 L N -0.469 120.675 121.223 -0.131 0.000 2.093 234 L HA -0.135 4.206 4.340 0.001 0.000 0.208 234 L C 2.652 178.999 176.870 -0.872 0.000 1.085 234 L CA 0.851 55.396 54.840 -0.492 0.000 0.755 234 L CB -0.470 41.309 42.059 -0.467 0.000 0.904 234 L HN 0.334 nan 8.230 nan 0.000 0.435 235 A N -0.367 122.160 122.820 -0.488 0.000 1.908 235 A HA -0.159 4.162 4.320 0.001 0.000 0.218 235 A C 2.301 179.772 177.584 -0.188 0.000 1.181 235 A CA 1.846 53.695 52.037 -0.313 0.000 0.627 235 A CB -0.761 18.172 19.000 -0.111 0.000 0.818 235 A HN 0.212 nan 8.150 nan 0.000 0.445 236 V N 1.202 121.023 119.914 -0.154 0.000 2.379 236 V HA -0.238 3.882 4.120 0.001 0.000 0.245 236 V C 2.520 178.596 176.094 -0.031 0.000 1.044 236 V CA 1.937 64.199 62.300 -0.062 0.000 1.036 236 V CB -0.981 30.795 31.823 -0.078 0.000 0.664 236 V HN 0.782 nan 8.190 nan 0.000 0.453 237 N N 0.035 118.680 118.700 -0.091 0.000 2.094 237 N HA -0.244 4.497 4.740 0.001 0.000 0.191 237 N C 1.925 177.505 175.510 0.118 0.000 1.023 237 N CA 1.972 55.018 53.050 -0.007 0.000 0.857 237 N CB -0.198 38.257 38.487 -0.054 0.000 1.013 237 N HN 0.486 nan 8.380 nan 0.000 0.426 238 Y N 1.219 121.510 120.300 -0.014 0.000 2.263 238 Y HA 0.043 4.594 4.550 0.001 0.000 0.292 238 Y C 2.475 178.382 175.900 0.011 0.000 1.130 238 Y CA 0.086 58.172 58.100 -0.024 0.000 1.179 238 Y CB -0.739 37.681 38.460 -0.066 0.000 0.998 238 Y HN 0.042 nan 8.280 nan 0.000 0.532 239 I N -0.025 120.640 120.570 0.158 0.000 2.142 239 I HA -0.301 3.870 4.170 0.001 0.000 0.240 239 I C 2.014 178.192 176.117 0.101 0.000 1.078 239 I CA 1.652 63.019 61.300 0.112 0.000 1.343 239 I CB -0.325 37.724 38.000 0.082 0.000 1.046 239 I HN 0.084 nan 8.210 nan 0.000 0.405 240 D N 0.583 121.041 120.400 0.098 0.000 2.144 240 D HA -0.144 4.497 4.640 0.001 0.000 0.199 240 D C 2.372 178.628 176.300 -0.073 0.000 0.984 240 D CA 1.185 55.229 54.000 0.074 0.000 0.834 240 D CB -0.168 40.762 40.800 0.217 0.000 0.955 240 D HN 0.292 nan 8.370 nan 0.000 0.465 241 R N -0.452 120.064 120.500 0.025 0.000 2.075 241 R HA -0.055 4.286 4.340 0.001 0.000 0.232 241 R C 2.257 178.526 176.300 -0.051 0.000 1.126 241 R CA 0.600 56.695 56.100 -0.007 0.000 0.963 241 R CB -0.434 29.894 30.300 0.048 0.000 0.858 241 R HN 0.143 nan 8.270 nan 0.000 0.435 242 F N 1.322 121.199 119.950 -0.121 0.000 2.095 242 F HA -0.151 4.377 4.527 0.002 0.000 0.298 242 F C 1.735 177.409 175.800 -0.211 0.000 1.104 242 F CA 1.455 59.374 58.000 -0.135 0.000 1.232 242 F CB -0.048 38.894 39.000 -0.097 0.000 0.987 242 F HN -0.083 nan 8.300 nan 0.000 0.475 243 L N -0.598 120.529 121.223 -0.161 0.000 2.362 243 L HA -0.154 4.187 4.340 0.001 0.000 0.219 243 L C 2.143 178.591 176.870 -0.704 0.000 1.134 243 L CA 0.836 55.422 54.840 -0.424 0.000 0.807 243 L CB -0.679 41.079 42.059 -0.501 0.000 0.927 243 L HN 0.079 nan 8.230 nan 0.000 0.447 244 S N -0.757 114.565 115.700 -0.630 0.000 2.515 244 S HA -0.069 4.401 4.470 0.001 0.000 0.231 244 S C 1.770 176.238 174.600 -0.220 0.000 0.987 244 S CA 1.163 59.142 58.200 -0.368 0.000 0.936 244 S CB 0.043 63.134 63.200 -0.182 0.000 0.766 244 S HN 0.629 nan 8.310 nan 0.000 0.528 245 S N -0.853 114.674 115.700 -0.287 0.000 2.679 245 S HA 0.398 4.868 4.470 0.001 0.000 0.258 245 S C 0.174 174.604 174.600 -0.284 0.000 1.068 245 S CA -0.489 57.567 58.200 -0.240 0.000 1.115 245 S CB 0.245 63.315 63.200 -0.216 0.000 1.078 245 S HN 0.117 nan 8.310 nan 0.000 0.603 246 M N 2.494 121.848 119.600 -0.410 0.000 2.243 246 M HA 0.527 5.008 4.480 0.001 0.000 0.324 246 M C -0.687 175.493 176.300 -0.199 0.000 1.031 246 M CA -0.237 54.836 55.300 -0.379 0.000 0.949 246 M CB 1.371 33.508 32.600 -0.771 0.000 1.615 246 M HN -0.012 nan 8.290 nan 0.000 0.430 247 S N 2.046 117.687 115.700 -0.099 0.000 2.548 247 S HA 0.595 5.066 4.470 0.001 0.000 0.277 247 S C -0.055 174.553 174.600 0.012 0.000 1.315 247 S CA -0.605 57.579 58.200 -0.027 0.000 1.050 247 S CB 0.887 64.079 63.200 -0.013 0.000 0.918 247 S HN 0.503 nan 8.310 nan 0.000 0.497 248 V N 3.872 123.815 119.914 0.047 0.000 2.789 248 V HA 0.393 4.514 4.120 0.001 0.000 0.311 248 V C -0.681 175.449 176.094 0.060 0.000 1.073 248 V CA -0.911 61.435 62.300 0.077 0.000 0.921 248 V CB 1.883 33.783 31.823 0.128 0.000 1.009 248 V HN 0.582 nan 8.190 nan 0.000 0.426 249 L N 4.393 125.647 121.223 0.053 0.000 2.399 249 L HA 0.469 4.810 4.340 0.001 0.000 0.266 249 L C 1.895 178.793 176.870 0.047 0.000 1.114 249 L CA 0.105 54.971 54.840 0.044 0.000 0.804 249 L CB 0.980 43.062 42.059 0.037 0.000 1.146 249 L HN 0.789 nan 8.230 nan 0.000 0.451 250 R N 1.465 121.988 120.500 0.038 0.000 2.193 250 R HA -0.073 4.267 4.340 0.001 0.000 0.229 250 R C 1.213 177.534 176.300 0.035 0.000 1.110 250 R CA 1.333 57.454 56.100 0.034 0.000 0.988 250 R CB -0.705 29.609 30.300 0.023 0.000 0.871 250 R HN 0.757 nan 8.270 nan 0.000 0.458 251 G N 1.015 109.839 108.800 0.040 0.000 2.650 251 G HA2 -0.087 3.874 3.960 0.001 0.000 0.214 251 G HA3 -0.087 3.874 3.960 0.001 0.000 0.214 251 G C 1.164 176.134 174.900 0.118 0.000 1.136 251 G CA -0.025 45.108 45.100 0.054 0.000 0.789 251 G HN 0.139 nan 8.290 nan 0.000 0.536 252 K N -0.239 120.216 120.400 0.091 0.000 2.374 252 K HA 0.271 4.592 4.320 0.001 0.000 0.202 252 K C 1.693 178.297 176.600 0.006 0.000 1.040 252 K CA -0.397 55.934 56.287 0.074 0.000 1.085 252 K CB 0.550 33.073 32.500 0.039 0.000 0.873 252 K HN 0.286 nan 8.250 nan 0.000 0.539 253 L N 1.698 122.941 121.223 0.034 0.000 2.056 253 L HA -0.062 4.278 4.340 0.001 0.000 0.207 253 L C 2.293 179.153 176.870 -0.017 0.000 1.078 253 L CA 1.887 56.736 54.840 0.016 0.000 0.749 253 L CB -0.277 41.805 42.059 0.037 0.000 0.901 253 L HN 0.185 nan 8.230 nan 0.000 0.433 254 Q N -1.095 118.697 119.800 -0.014 0.000 2.226 254 Q HA -0.222 4.119 4.340 0.001 0.000 0.204 254 Q C 2.132 178.066 176.000 -0.111 0.000 0.975 254 Q CA 1.643 57.407 55.803 -0.065 0.000 0.866 254 Q CB -0.127 28.548 28.738 -0.105 0.000 0.915 254 Q HN 0.541 nan 8.270 nan 0.000 0.440 255 L N -0.621 120.380 121.223 -0.370 0.000 2.072 255 L HA -0.097 4.244 4.340 0.001 0.000 0.205 255 L C 2.005 178.661 176.870 -0.357 0.000 1.079 255 L CA 1.176 55.598 54.840 -0.696 0.000 0.752 255 L CB -0.457 40.952 42.059 -1.084 0.000 0.906 255 L HN 0.005 nan 8.230 nan 0.000 0.436 256 V N 0.524 120.268 119.914 -0.283 0.000 2.252 256 V HA -0.291 3.830 4.120 0.001 0.000 0.249 256 V C 2.639 178.618 176.094 -0.192 0.000 1.056 256 V CA 2.077 64.187 62.300 -0.317 0.000 1.022 256 V CB -1.834 29.820 31.823 -0.282 0.000 0.641 256 V HN 0.628 nan 8.190 nan 0.000 0.445 257 G N -0.800 107.977 108.800 -0.039 0.000 2.422 257 G HA2 -0.236 3.724 3.960 0.001 0.000 0.218 257 G HA3 -0.236 3.724 3.960 0.001 0.000 0.218 257 G C 1.667 176.646 174.900 0.132 0.000 1.146 257 G CA 1.537 46.701 45.100 0.107 0.000 0.769 257 G HN 0.499 nan 8.290 nan 0.000 0.547 258 T N 1.562 116.194 114.554 0.129 0.000 2.777 258 T HA 0.069 4.420 4.350 0.001 0.000 0.266 258 T C 2.823 177.417 174.700 -0.176 0.000 1.040 258 T CA 1.396 63.564 62.100 0.114 0.000 1.141 258 T CB -0.322 68.645 68.868 0.165 0.000 0.868 258 T HN 0.362 nan 8.240 nan 0.000 0.444 259 A N 1.525 124.222 122.820 -0.205 0.000 1.898 259 A HA 0.201 4.522 4.320 0.001 0.000 0.216 259 A C 2.657 180.110 177.584 -0.218 0.000 1.181 259 A CA 1.753 53.635 52.037 -0.259 0.000 0.620 259 A CB -1.136 17.703 19.000 -0.267 0.000 0.819 259 A HN 0.493 nan 8.150 nan 0.000 0.442 260 A N -0.915 121.818 122.820 -0.145 0.000 1.883 260 A HA -0.177 4.144 4.320 0.001 0.000 0.217 260 A C 2.200 179.788 177.584 0.006 0.000 1.186 260 A CA 2.325 54.361 52.037 -0.003 0.000 0.624 260 A CB -0.526 18.492 19.000 0.030 0.000 0.822 260 A HN 0.516 nan 8.150 nan 0.000 0.444 261 M N -0.974 118.586 119.600 -0.067 0.000 2.159 261 M HA -0.080 4.401 4.480 0.001 0.000 0.263 261 M C 1.846 178.020 176.300 -0.210 0.000 1.063 261 M CA 1.410 56.677 55.300 -0.056 0.000 1.110 261 M CB -0.482 32.154 32.600 0.060 0.000 1.374 261 M HN 0.388 nan 8.290 nan 0.000 0.411 262 L N -0.418 120.430 121.223 -0.626 0.000 2.046 262 L HA -0.125 4.215 4.340 0.001 0.000 0.208 262 L C 1.966 178.716 176.870 -0.200 0.000 1.077 262 L CA 1.873 56.266 54.840 -0.744 0.000 0.747 262 L CB -0.738 40.809 42.059 -0.853 0.000 0.896 262 L HN 0.387 nan 8.230 nan 0.000 0.432 263 L N -0.936 120.227 121.223 -0.100 0.000 2.072 263 L HA -0.105 4.236 4.340 0.001 0.000 0.205 263 L C 2.618 179.608 176.870 0.200 0.000 1.079 263 L CA 1.022 55.879 54.840 0.029 0.000 0.752 263 L CB -0.755 41.284 42.059 -0.034 0.000 0.906 263 L HN 0.357 nan 8.230 nan 0.000 0.436 264 A N -0.643 122.322 122.820 0.242 0.000 1.902 264 A HA -0.182 4.139 4.320 0.001 0.000 0.217 264 A C 2.487 180.204 177.584 0.221 0.000 1.181 264 A CA 1.976 54.154 52.037 0.235 0.000 0.623 264 A CB -0.550 18.465 19.000 0.024 0.000 0.818 264 A HN 0.374 nan 8.150 nan 0.000 0.443 265 S N -0.036 115.763 115.700 0.166 0.000 2.353 265 S HA -0.191 4.280 4.470 0.001 0.000 0.222 265 S C 1.968 176.671 174.600 0.173 0.000 1.035 265 S CA 1.789 60.096 58.200 0.179 0.000 1.025 265 S CB -0.293 63.053 63.200 0.242 0.000 0.902 265 S HN 0.635 nan 8.310 nan 0.000 0.440 266 K N 0.107 120.602 120.400 0.159 0.000 2.063 266 K HA -0.084 4.237 4.320 0.001 0.000 0.208 266 K C 1.878 178.577 176.600 0.164 0.000 1.048 266 K CA 1.376 57.749 56.287 0.143 0.000 0.928 266 K CB -0.310 32.259 32.500 0.115 0.000 0.713 266 K HN 0.310 nan 8.250 nan 0.000 0.442 267 F N 1.646 121.650 119.950 0.089 0.000 2.134 267 F HA -0.212 4.316 4.527 0.001 0.000 0.299 267 F C 2.270 178.118 175.800 0.081 0.000 1.097 267 F CA 1.678 59.734 58.000 0.093 0.000 1.264 267 F CB 0.184 39.266 39.000 0.137 0.000 1.001 267 F HN -0.035 nan 8.300 nan 0.000 0.479 268 E N -0.149 120.188 120.200 0.228 0.000 2.206 268 E HA 0.040 4.391 4.350 0.001 0.000 0.195 268 E C 0.423 177.073 176.600 0.084 0.000 0.935 268 E CA 0.151 56.646 56.400 0.158 0.000 0.875 268 E CB -0.071 29.778 29.700 0.249 0.000 0.841 268 E HN 0.224 nan 8.360 nan 0.000 0.477 269 E N 0.824 121.088 120.200 0.107 0.000 2.374 269 E HA 0.050 4.401 4.350 0.001 0.000 0.260 269 E C 1.564 178.230 176.600 0.111 0.000 1.101 269 E CA -0.120 56.343 56.400 0.105 0.000 0.907 269 E CB 0.810 30.579 29.700 0.115 0.000 1.014 269 E HN 0.168 nan 8.360 nan 0.000 0.427 270 I N 0.633 121.291 120.570 0.146 0.000 2.091 270 I HA -0.263 3.907 4.170 0.001 0.000 0.239 270 I C 0.632 176.920 176.117 0.286 0.000 1.061 270 I CA 1.588 62.993 61.300 0.174 0.000 1.317 270 I CB -0.362 37.777 38.000 0.232 0.000 1.031 270 I HN 0.426 nan 8.210 nan 0.000 0.401 271 Y N 0.231 120.543 120.300 0.021 0.000 2.457 271 Y HA 0.673 5.223 4.550 0.000 0.000 0.343 271 Y C -2.901 173.024 175.900 0.041 0.000 0.994 271 Y CA -5.078 53.038 58.100 0.027 0.000 1.031 271 Y CB -0.980 37.492 38.460 0.019 0.000 1.246 271 Y HN -0.116 nan 8.280 nan 0.000 0.449 272 P HA 0.321 nan 4.420 nan 0.000 0.274 272 P C -2.752 174.554 177.300 0.010 0.000 1.231 272 P CA -1.344 61.821 63.100 0.109 0.000 0.790 272 P CB 0.764 32.562 31.700 0.164 0.000 0.951 273 P HA 0.141 nan 4.420 nan 0.000 0.267 273 P C -0.294 176.960 177.300 -0.077 0.000 1.200 273 P CA 0.151 63.083 63.100 -0.280 0.000 0.772 273 P CB 0.261 31.460 31.700 -0.835 0.000 0.855 274 E N 0.271 120.411 120.200 -0.101 0.000 2.404 274 E HA 0.005 4.356 4.350 0.001 0.000 0.261 274 E C 1.212 177.878 176.600 0.110 0.000 1.074 274 E CA -0.360 56.052 56.400 0.020 0.000 0.917 274 E CB 0.217 29.915 29.700 -0.004 0.000 0.965 274 E HN 0.072 nan 8.360 nan 0.000 0.433 275 V N 2.518 122.537 119.914 0.176 0.000 2.317 275 V HA -0.369 3.752 4.120 0.001 0.000 0.251 275 V C 2.029 178.246 176.094 0.206 0.000 1.065 275 V CA 2.487 64.927 62.300 0.235 0.000 1.049 275 V CB -0.804 31.093 31.823 0.124 0.000 0.651 275 V HN 0.880 nan 8.190 nan 0.000 0.450 276 A N -0.507 122.382 122.820 0.115 0.000 1.908 276 A HA -0.239 4.082 4.320 0.001 0.000 0.218 276 A C 2.163 179.801 177.584 0.090 0.000 1.181 276 A CA 1.805 53.901 52.037 0.099 0.000 0.627 276 A CB -0.489 18.545 19.000 0.058 0.000 0.818 276 A HN 0.539 nan 8.150 nan 0.000 0.445 277 E N -0.669 119.516 120.200 -0.024 0.000 2.130 277 E HA -0.199 4.152 4.350 0.001 0.000 0.196 277 E C 1.651 178.198 176.600 -0.088 0.000 0.998 277 E CA 1.091 57.415 56.400 -0.127 0.000 0.806 277 E CB -0.486 28.921 29.700 -0.490 0.000 0.738 277 E HN 0.721 nan 8.360 nan 0.000 0.459 278 F N 0.261 120.201 119.950 -0.017 0.000 2.206 278 F HA -0.129 4.399 4.527 0.001 0.000 0.298 278 F C 2.478 178.384 175.800 0.176 0.000 1.090 278 F CA 0.562 58.589 58.000 0.044 0.000 1.323 278 F CB -0.512 38.496 39.000 0.014 0.000 1.028 278 F HN -0.156 nan 8.300 nan 0.000 0.492 279 V N -0.733 119.378 119.914 0.328 0.000 2.392 279 V HA -0.340 3.781 4.120 0.001 0.000 0.249 279 V C 2.049 178.315 176.094 0.288 0.000 1.059 279 V CA 2.044 64.516 62.300 0.287 0.000 1.051 279 V CB -0.895 31.059 31.823 0.218 0.000 0.658 279 V HN 0.469 nan 8.190 nan 0.000 0.455 280 Y N 1.494 121.888 120.300 0.156 0.000 2.220 280 Y HA -0.179 4.372 4.550 0.003 0.000 0.291 280 Y C 2.276 178.294 175.900 0.197 0.000 1.129 280 Y CA 1.999 60.186 58.100 0.144 0.000 1.161 280 Y CB -0.239 38.292 38.460 0.118 0.000 0.997 280 Y HN 0.366 nan 8.280 nan 0.000 0.522 281 I N -0.291 120.438 120.570 0.265 0.000 2.700 281 I HA -0.131 4.040 4.170 0.001 0.000 0.261 281 I C 1.749 178.128 176.117 0.437 0.000 1.219 281 I CA 1.863 63.328 61.300 0.275 0.000 1.463 281 I CB -0.782 37.448 38.000 0.382 0.000 1.092 281 I HN 0.360 nan 8.210 nan 0.000 0.452 282 T N -2.497 112.277 114.554 0.368 0.000 3.219 282 T HA 0.045 4.395 4.350 0.001 0.000 0.249 282 T C 0.856 175.561 174.700 0.008 0.000 1.099 282 T CA 0.351 62.580 62.100 0.215 0.000 0.988 282 T CB -0.747 68.269 68.868 0.246 0.000 0.999 282 T HN 0.551 nan 8.240 nan 0.000 0.550 283 D N 2.251 122.626 120.400 -0.041 0.000 2.686 283 D HA -0.196 4.445 4.640 0.001 0.000 0.235 283 D C -0.118 176.138 176.300 -0.073 0.000 1.160 283 D CA 1.143 55.076 54.000 -0.112 0.000 0.645 283 D CB -2.000 38.735 40.800 -0.108 0.000 1.039 283 D HN 0.644 nan 8.370 nan 0.000 0.423 284 D N -1.582 118.810 120.400 -0.013 0.000 2.911 284 D HA -0.251 4.390 4.640 0.001 0.000 0.227 284 D C 1.096 177.349 176.300 -0.079 0.000 1.164 284 D CA 1.419 55.422 54.000 0.006 0.000 0.782 284 D CB -1.480 39.331 40.800 0.018 0.000 1.094 284 D HN 0.642 nan 8.370 nan 0.000 0.425 285 T N -2.724 111.712 114.554 -0.198 0.000 3.085 285 T HA -0.016 4.335 4.350 0.001 0.000 0.263 285 T C 0.471 174.790 174.700 -0.635 0.000 1.127 285 T CA 0.633 62.469 62.100 -0.441 0.000 1.103 285 T CB 0.103 68.620 68.868 -0.585 0.000 0.921 285 T HN 0.234 nan 8.240 nan 0.000 0.510 286 Y N 1.104 121.412 120.300 0.013 0.000 2.576 286 Y HA 0.539 5.090 4.550 0.001 0.000 0.346 286 Y C 0.657 176.577 175.900 0.033 0.000 1.018 286 Y CA -1.395 56.715 58.100 0.017 0.000 1.050 286 Y CB 1.465 39.934 38.460 0.015 0.000 1.280 286 Y HN 0.059 nan 8.280 nan 0.000 0.474 287 T N -2.307 112.365 114.554 0.196 0.000 2.816 287 T HA 0.209 4.560 4.350 0.001 0.000 0.282 287 T C 1.114 175.885 174.700 0.118 0.000 0.993 287 T CA -0.618 61.557 62.100 0.126 0.000 0.994 287 T CB 1.289 70.208 68.868 0.086 0.000 1.025 287 T HN 0.829 nan 8.240 nan 0.000 0.529 288 K N 0.308 120.763 120.400 0.092 0.000 2.057 288 K HA -0.148 4.173 4.320 0.001 0.000 0.207 288 K C 2.192 178.824 176.600 0.054 0.000 1.049 288 K CA 1.395 57.730 56.287 0.080 0.000 0.931 288 K CB -0.231 32.311 32.500 0.070 0.000 0.714 288 K HN 0.549 nan 8.250 nan 0.000 0.440 289 K N 1.128 121.555 120.400 0.045 0.000 2.057 289 K HA -0.137 4.184 4.320 0.001 0.000 0.207 289 K C 2.070 178.677 176.600 0.011 0.000 1.049 289 K CA 1.635 57.937 56.287 0.025 0.000 0.931 289 K CB -0.042 32.471 32.500 0.022 0.000 0.714 289 K HN 0.263 nan 8.250 nan 0.000 0.440 290 Q N -0.518 119.297 119.800 0.025 0.000 2.096 290 Q HA -0.138 4.203 4.340 0.001 0.000 0.204 290 Q C 1.979 177.947 176.000 -0.053 0.000 0.982 290 Q CA 1.690 57.492 55.803 -0.001 0.000 0.850 290 Q CB -0.026 28.742 28.738 0.049 0.000 0.901 290 Q HN 0.131 nan 8.270 nan 0.000 0.422 291 V N 0.558 120.453 119.914 -0.032 0.000 2.307 291 V HA -0.244 3.877 4.120 0.001 0.000 0.245 291 V C 2.095 178.146 176.094 -0.072 0.000 1.045 291 V CA 1.226 63.483 62.300 -0.071 0.000 1.024 291 V CB -0.439 31.375 31.823 -0.015 0.000 0.651 291 V HN 0.300 nan 8.190 nan 0.000 0.449 292 L N -0.175 121.029 121.223 -0.031 0.000 2.042 292 L HA -0.109 4.232 4.340 0.001 0.000 0.210 292 L C 2.603 179.464 176.870 -0.015 0.000 1.076 292 L CA 1.787 56.617 54.840 -0.018 0.000 0.749 292 L CB -1.242 40.821 42.059 0.007 0.000 0.893 292 L HN 0.266 nan 8.230 nan 0.000 0.432 293 R N -1.371 119.108 120.500 -0.035 0.000 2.075 293 R HA -0.123 4.218 4.340 0.001 0.000 0.232 293 R C 2.117 178.387 176.300 -0.050 0.000 1.126 293 R CA 1.165 57.230 56.100 -0.058 0.000 0.963 293 R CB -0.672 29.583 30.300 -0.074 0.000 0.858 293 R HN 0.290 nan 8.270 nan 0.000 0.435 294 M N 1.541 121.090 119.600 -0.085 0.000 2.213 294 M HA -0.153 4.327 4.480 0.001 0.000 0.263 294 M C 2.043 178.264 176.300 -0.132 0.000 1.062 294 M CA 1.634 56.858 55.300 -0.127 0.000 1.105 294 M CB -0.217 32.258 32.600 -0.209 0.000 1.385 294 M HN 0.163 nan 8.290 nan 0.000 0.417 295 E N -1.381 118.754 120.200 -0.108 0.000 2.058 295 E HA -0.325 4.026 4.350 0.001 0.000 0.194 295 E C 2.020 178.570 176.600 -0.082 0.000 0.997 295 E CA 1.872 58.200 56.400 -0.121 0.000 0.801 295 E CB -0.500 29.140 29.700 -0.099 0.000 0.746 295 E HN 0.806 nan 8.360 nan 0.000 0.450 296 H N -0.481 118.516 119.070 -0.121 0.000 2.352 296 H HA -0.149 4.407 4.556 0.001 0.000 0.299 296 H C 2.177 177.443 175.328 -0.103 0.000 1.097 296 H CA 1.573 57.561 56.048 -0.100 0.000 1.311 296 H CB 0.017 29.755 29.762 -0.041 0.000 1.377 296 H HN 0.271 nan 8.280 nan 0.000 0.504 297 L N 0.108 121.419 121.223 0.146 0.000 2.056 297 L HA -0.095 4.246 4.340 0.001 0.000 0.207 297 L C 2.240 179.182 176.870 0.120 0.000 1.078 297 L CA 1.084 56.009 54.840 0.143 0.000 0.749 297 L CB -0.562 41.575 42.059 0.130 0.000 0.901 297 L HN 0.236 nan 8.230 nan 0.000 0.433 298 V N -0.323 119.582 119.914 -0.016 0.000 2.295 298 V HA -0.318 3.802 4.120 0.001 0.000 0.246 298 V C 2.590 178.586 176.094 -0.164 0.000 1.049 298 V CA 2.065 64.328 62.300 -0.061 0.000 1.024 298 V CB -0.597 31.056 31.823 -0.284 0.000 0.648 298 V HN 0.423 nan 8.190 nan 0.000 0.447 299 L N 0.013 121.033 121.223 -0.337 0.000 2.042 299 L HA -0.224 4.117 4.340 0.001 0.000 0.210 299 L C 2.656 179.202 176.870 -0.540 0.000 1.076 299 L CA 2.040 56.482 54.840 -0.664 0.000 0.749 299 L CB -0.618 40.782 42.059 -1.098 0.000 0.893 299 L HN 0.351 nan 8.230 nan 0.000 0.432 300 K N 0.097 120.328 120.400 -0.282 0.000 2.057 300 K HA -0.146 4.175 4.320 0.001 0.000 0.206 300 K C 1.953 178.526 176.600 -0.044 0.000 1.050 300 K CA 1.508 57.739 56.287 -0.093 0.000 0.935 300 K CB -0.000 32.506 32.500 0.011 0.000 0.715 300 K HN 0.135 nan 8.250 nan 0.000 0.439 301 V N 1.730 121.629 119.914 -0.026 0.000 2.548 301 V HA -0.145 3.976 4.120 0.001 0.000 0.249 301 V C 2.065 178.127 176.094 -0.052 0.000 1.055 301 V CA 1.142 63.418 62.300 -0.040 0.000 1.065 301 V CB -0.152 31.643 31.823 -0.046 0.000 0.681 301 V HN 0.317 nan 8.190 nan 0.000 0.462 302 L N 0.832 122.012 121.223 -0.072 0.000 2.612 302 L HA 0.065 4.406 4.340 0.001 0.000 0.230 302 L C 1.284 178.107 176.870 -0.079 0.000 1.140 302 L CA 0.669 55.449 54.840 -0.100 0.000 0.896 302 L CB -1.083 40.859 42.059 -0.195 0.000 1.065 302 L HN 0.657 nan 8.230 nan 0.000 0.447 303 T N -2.674 111.855 114.554 -0.041 0.000 3.398 303 T HA -0.323 4.027 4.350 0.001 0.000 0.408 303 T C 0.422 175.230 174.700 0.181 0.000 0.769 303 T CA 0.492 62.636 62.100 0.074 0.000 2.018 303 T CB -2.528 66.383 68.868 0.072 0.000 1.703 303 T HN 0.392 nan 8.240 nan 0.000 0.639 304 F N -1.448 118.446 119.950 -0.094 0.000 3.100 304 F HA -0.189 4.339 4.527 0.001 0.000 0.283 304 F C 0.729 176.468 175.800 -0.101 0.000 0.841 304 F CA 1.299 59.238 58.000 -0.101 0.000 1.026 304 F CB -1.355 37.606 39.000 -0.065 0.000 1.209 304 F HN 0.497 nan 8.300 nan 0.000 0.487 305 D N 1.644 122.044 120.400 -0.000 0.000 2.517 305 D HA 0.301 4.941 4.640 0.001 0.000 0.220 305 D C 1.129 177.356 176.300 -0.121 0.000 1.158 305 D CA 0.029 54.017 54.000 -0.020 0.000 0.992 305 D CB 0.249 41.045 40.800 -0.007 0.000 1.058 305 D HN 0.333 nan 8.370 nan 0.000 0.516 306 L N 0.253 121.373 121.223 -0.172 0.000 2.640 306 L HA 0.231 4.571 4.340 0.001 0.000 0.230 306 L C 1.293 177.884 176.870 -0.464 0.000 1.123 306 L CA -0.002 54.625 54.840 -0.355 0.000 0.900 306 L CB 0.389 42.197 42.059 -0.418 0.000 1.146 306 L HN 0.142 nan 8.230 nan 0.000 0.484 307 A N 1.196 123.826 122.820 -0.317 0.000 3.202 307 A HA 0.625 4.946 4.320 0.001 0.000 0.258 307 A C 0.691 178.219 177.584 -0.093 0.000 1.572 307 A CA -0.249 51.639 52.037 -0.250 0.000 1.241 307 A CB -0.532 18.536 19.000 0.112 0.000 1.127 307 A HN 0.194 nan 8.150 nan 0.000 0.648 308 A N 1.526 124.290 122.820 -0.094 0.000 2.354 308 A HA 0.666 4.987 4.320 0.001 0.000 0.269 308 A C -2.576 174.978 177.584 -0.051 0.000 1.109 308 A CA -1.502 50.513 52.037 -0.037 0.000 0.800 308 A CB -0.025 18.985 19.000 0.016 0.000 1.045 308 A HN 0.407 nan 8.150 nan 0.000 0.489 309 P HA 0.283 nan 4.420 nan 0.000 0.271 309 P C 0.003 177.307 177.300 0.006 0.000 1.216 309 P CA 0.221 63.281 63.100 -0.067 0.000 0.776 309 P CB 0.917 32.612 31.700 -0.008 0.000 0.881 310 T N -2.145 112.392 114.554 -0.029 0.000 2.864 310 T HA 0.293 4.643 4.350 0.001 0.000 0.289 310 T C 0.951 175.680 174.700 0.049 0.000 1.082 310 T CA -0.727 61.388 62.100 0.026 0.000 1.009 310 T CB 0.501 69.336 68.868 -0.054 0.000 1.234 310 T HN -0.047 nan 8.240 nan 0.000 0.526 311 V N 1.204 121.152 119.914 0.057 0.000 2.490 311 V HA -0.124 3.997 4.120 0.001 0.000 0.250 311 V C 2.714 178.709 176.094 -0.164 0.000 1.061 311 V CA 2.234 64.550 62.300 0.026 0.000 1.064 311 V CB -1.227 30.643 31.823 0.077 0.000 0.670 311 V HN 0.925 nan 8.190 nan 0.000 0.461 312 N N 0.025 118.476 118.700 -0.415 0.000 2.106 312 N HA -0.182 4.559 4.740 0.001 0.000 0.188 312 N C 1.933 177.253 175.510 -0.317 0.000 1.029 312 N CA 1.642 54.426 53.050 -0.442 0.000 0.848 312 N CB -0.135 37.985 38.487 -0.612 0.000 1.007 312 N HN 0.544 nan 8.380 nan 0.000 0.423 313 Q N -1.059 118.563 119.800 -0.296 0.000 2.020 313 Q HA -0.114 4.227 4.340 0.001 0.000 0.202 313 Q C 1.805 177.532 176.000 -0.456 0.000 0.982 313 Q CA 1.560 57.157 55.803 -0.343 0.000 0.838 313 Q CB -0.250 28.259 28.738 -0.381 0.000 0.899 313 Q HN 0.371 nan 8.270 nan 0.000 0.423 314 F N 0.710 120.461 119.950 -0.332 0.000 2.095 314 F HA -0.230 4.298 4.527 0.001 0.000 0.298 314 F C 2.103 177.370 175.800 -0.888 0.000 1.104 314 F CA 1.122 58.787 58.000 -0.558 0.000 1.232 314 F CB -0.461 38.224 39.000 -0.523 0.000 0.987 314 F HN 0.045 nan 8.300 nan 0.000 0.475 315 L N -0.802 120.104 121.223 -0.528 0.000 2.012 315 L HA -0.280 4.061 4.340 0.001 0.000 0.210 315 L C 2.413 178.737 176.870 -0.909 0.000 1.073 315 L CA 1.859 56.295 54.840 -0.672 0.000 0.748 315 L CB -1.160 40.563 42.059 -0.560 0.000 0.891 315 L HN 0.152 nan 8.230 nan 0.000 0.431 316 T N -1.040 113.135 114.554 -0.631 0.000 2.720 316 T HA -0.212 4.138 4.350 0.001 0.000 0.268 316 T C 1.887 176.484 174.700 -0.172 0.000 1.037 316 T CA 1.183 63.061 62.100 -0.370 0.000 1.144 316 T CB -0.129 68.629 68.868 -0.182 0.000 0.864 316 T HN 0.334 nan 8.240 nan 0.000 0.444 317 Q N 0.062 119.744 119.800 -0.198 0.000 2.119 317 Q HA -0.056 4.285 4.340 0.001 0.000 0.201 317 Q C 2.055 178.162 176.000 0.179 0.000 0.972 317 Q CA 1.272 57.066 55.803 -0.015 0.000 0.847 317 Q CB -0.525 28.170 28.738 -0.071 0.000 0.903 317 Q HN 0.619 nan 8.270 nan 0.000 0.433 318 Y N -0.691 119.569 120.300 -0.067 0.000 2.314 318 Y HA -0.079 4.472 4.550 0.001 0.000 0.293 318 Y C 2.031 177.922 175.900 -0.014 0.000 1.129 318 Y CA -0.220 57.774 58.100 -0.177 0.000 1.201 318 Y CB -0.619 37.653 38.460 -0.313 0.000 0.999 318 Y HN 0.022 nan 8.280 nan 0.000 0.541 319 F N -0.218 119.809 119.950 0.128 0.000 2.365 319 F HA -0.112 4.416 4.527 0.001 0.000 0.300 319 F C 2.022 177.925 175.800 0.172 0.000 1.090 319 F CA 0.368 58.464 58.000 0.161 0.000 1.408 319 F CB -1.272 37.838 39.000 0.183 0.000 1.060 319 F HN 0.057 nan 8.300 nan 0.000 0.534 320 L N -0.951 120.510 121.223 0.397 0.000 2.261 320 L HA -0.220 4.121 4.340 0.001 0.000 0.216 320 L C 1.611 178.560 176.870 0.132 0.000 1.114 320 L CA 1.184 56.168 54.840 0.240 0.000 0.777 320 L CB -0.690 41.499 42.059 0.216 0.000 0.910 320 L HN 0.248 nan 8.230 nan 0.000 0.440 321 H N -0.870 118.241 119.070 0.068 0.000 2.537 321 H HA 0.191 4.748 4.556 0.001 0.000 0.295 321 H C 0.359 175.713 175.328 0.043 0.000 1.054 321 H CA -0.283 55.763 56.048 -0.004 0.000 1.156 321 H CB 0.406 30.109 29.762 -0.099 0.000 1.468 321 H HN 0.393 nan 8.280 nan 0.000 0.551 322 Q N 1.632 121.557 119.800 0.209 0.000 2.293 322 Q HA 0.095 4.436 4.340 0.001 0.000 0.251 322 Q C -0.466 175.599 176.000 0.108 0.000 0.930 322 Q CA -0.087 55.841 55.803 0.208 0.000 0.893 322 Q CB 1.313 30.173 28.738 0.204 0.000 1.215 322 Q HN 0.425 nan 8.270 nan 0.000 0.425 323 Q N 1.849 121.705 119.800 0.092 0.000 2.891 323 Q HA 0.400 4.740 4.340 0.001 0.000 0.242 323 Q C -2.410 173.610 176.000 0.034 0.000 0.959 323 Q CA -1.203 54.629 55.803 0.047 0.000 0.707 323 Q CB 0.715 29.475 28.738 0.037 0.000 1.283 323 Q HN 0.369 nan 8.270 nan 0.000 0.480 324 P HA 0.698 nan 4.420 nan 0.000 0.301 324 P C -0.859 176.455 177.300 0.023 0.000 1.309 324 P CA -1.057 62.055 63.100 0.019 0.000 0.782 324 P CB 0.597 32.300 31.700 0.005 0.000 1.282 325 A N 1.115 123.944 122.820 0.016 0.000 2.425 325 A HA 0.393 4.713 4.320 0.001 0.000 0.249 325 A C 0.094 177.658 177.584 -0.034 0.000 1.084 325 A CA 0.009 52.047 52.037 0.002 0.000 0.781 325 A CB -0.545 18.458 19.000 0.005 0.000 1.019 325 A HN 0.592 nan 8.150 nan 0.000 0.490 326 N N 0.968 119.626 118.700 -0.072 0.000 2.519 326 N HA 0.121 4.862 4.740 0.001 0.000 0.291 326 N C 0.322 175.736 175.510 -0.160 0.000 1.107 326 N CA -0.053 52.935 53.050 -0.103 0.000 0.904 326 N CB 1.465 39.899 38.487 -0.088 0.000 1.500 326 N HN 0.699 nan 8.380 nan 0.000 0.510 327 C N 2.778 121.960 119.300 -0.196 0.000 2.481 327 C HA 0.230 4.691 4.460 0.001 0.000 0.275 327 C C 2.140 176.957 174.990 -0.289 0.000 1.419 327 C CA 0.028 58.912 59.018 -0.224 0.000 1.773 327 C CB -0.586 27.031 27.740 -0.205 0.000 1.862 327 C HN 0.685 nan 8.230 nan 0.000 0.530 328 K N 1.298 121.501 120.400 -0.328 0.000 2.057 328 K HA -0.069 4.252 4.320 0.001 0.000 0.207 328 K C 2.106 178.662 176.600 -0.074 0.000 1.049 328 K CA 1.628 57.804 56.287 -0.184 0.000 0.931 328 K CB -0.164 32.249 32.500 -0.144 0.000 0.714 328 K HN 0.476 nan 8.250 nan 0.000 0.440 329 V N 1.461 121.307 119.914 -0.113 0.000 2.343 329 V HA -0.242 3.879 4.120 0.001 0.000 0.247 329 V C 2.006 178.053 176.094 -0.077 0.000 1.051 329 V CA 1.747 63.982 62.300 -0.108 0.000 1.036 329 V CB -0.368 31.360 31.823 -0.157 0.000 0.654 329 V HN 0.350 nan 8.190 nan 0.000 0.451 330 E N 0.138 120.225 120.200 -0.188 0.000 2.031 330 E HA -0.176 4.175 4.350 0.001 0.000 0.193 330 E C 2.437 179.144 176.600 0.179 0.000 0.994 330 E CA 1.672 57.898 56.400 -0.290 0.000 0.800 330 E CB -0.205 29.230 29.700 -0.441 0.000 0.752 330 E HN 0.531 nan 8.360 nan 0.000 0.447 331 S N 1.017 116.847 115.700 0.218 0.000 2.382 331 S HA -0.154 4.316 4.470 0.001 0.000 0.228 331 S C 1.920 176.666 174.600 0.244 0.000 1.027 331 S CA 0.745 59.171 58.200 0.377 0.000 0.991 331 S CB -0.177 63.351 63.200 0.547 0.000 0.823 331 S HN 0.152 nan 8.310 nan 0.000 0.469 332 L N 1.854 123.159 121.223 0.137 0.000 2.109 332 L HA 0.134 4.475 4.340 0.001 0.000 0.207 332 L C 2.304 179.210 176.870 0.060 0.000 1.086 332 L CA 1.639 56.514 54.840 0.057 0.000 0.760 332 L CB -0.981 41.084 42.059 0.011 0.000 0.910 332 L HN 0.219 nan 8.230 nan 0.000 0.437 333 A N -0.525 122.374 122.820 0.132 0.000 1.902 333 A HA -0.207 4.114 4.320 0.001 0.000 0.217 333 A C 2.222 179.899 177.584 0.156 0.000 1.181 333 A CA 2.094 54.247 52.037 0.193 0.000 0.623 333 A CB -0.526 18.741 19.000 0.445 0.000 0.818 333 A HN 0.489 nan 8.150 nan 0.000 0.443 334 M N -1.855 117.876 119.600 0.218 0.000 2.132 334 M HA -0.064 4.416 4.480 0.001 0.000 0.263 334 M C 2.157 178.380 176.300 -0.129 0.000 1.065 334 M CA 1.233 56.619 55.300 0.143 0.000 1.122 334 M CB -1.202 31.584 32.600 0.310 0.000 1.365 334 M HN 0.557 nan 8.290 nan 0.000 0.411 335 F N 1.802 121.372 119.950 -0.633 0.000 2.091 335 F HA -0.251 4.277 4.527 0.001 0.000 0.299 335 F C 2.000 177.469 175.800 -0.551 0.000 1.103 335 F CA 1.758 59.100 58.000 -1.097 0.000 1.228 335 F CB -0.469 37.920 39.000 -1.019 0.000 0.984 335 F HN 0.014 nan 8.300 nan 0.000 0.477 336 L N -0.377 120.567 121.223 -0.466 0.000 2.109 336 L HA -0.036 4.305 4.340 0.001 0.000 0.207 336 L C 2.841 179.467 176.870 -0.407 0.000 1.086 336 L CA 1.040 55.563 54.840 -0.529 0.000 0.760 336 L CB -1.586 40.272 42.059 -0.336 0.000 0.910 336 L HN 0.325 nan 8.230 nan 0.000 0.437 337 G N -0.228 108.434 108.800 -0.230 0.000 2.440 337 G HA2 -0.249 3.712 3.960 0.001 0.000 0.218 337 G HA3 -0.249 3.712 3.960 0.001 0.000 0.218 337 G C 1.467 176.280 174.900 -0.145 0.000 1.154 337 G CA 0.638 45.667 45.100 -0.117 0.000 0.767 337 G HN 0.390 nan 8.290 nan 0.000 0.552 338 E N -0.098 119.985 120.200 -0.196 0.000 2.072 338 E HA 0.014 4.365 4.350 0.001 0.000 0.191 338 E C 2.635 179.023 176.600 -0.353 0.000 0.985 338 E CA 0.227 56.484 56.400 -0.239 0.000 0.801 338 E CB -0.195 29.427 29.700 -0.129 0.000 0.750 338 E HN 0.338 nan 8.360 nan 0.000 0.452 339 L N 1.190 122.105 121.223 -0.514 0.000 2.051 339 L HA -0.269 4.072 4.340 0.001 0.000 0.214 339 L C 2.721 179.337 176.870 -0.424 0.000 1.076 339 L CA 1.727 56.264 54.840 -0.505 0.000 0.758 339 L CB -0.844 40.842 42.059 -0.623 0.000 0.890 339 L HN 0.258 nan 8.230 nan 0.000 0.433 340 S N -0.385 114.995 115.700 -0.533 0.000 2.469 340 S HA -0.126 4.345 4.470 0.001 0.000 0.238 340 S C 1.813 176.202 174.600 -0.352 0.000 0.998 340 S CA 0.758 58.491 58.200 -0.778 0.000 0.957 340 S CB -0.470 62.190 63.200 -0.900 0.000 0.764 340 S HN 0.427 nan 8.310 nan 0.000 0.514 341 L N 0.346 121.415 121.223 -0.256 0.000 2.217 341 L HA 0.060 4.401 4.340 0.001 0.000 0.211 341 L C 2.245 179.080 176.870 -0.057 0.000 1.107 341 L CA 0.437 55.186 54.840 -0.152 0.000 0.783 341 L CB -0.398 41.521 42.059 -0.234 0.000 0.919 341 L HN 0.310 nan 8.230 nan 0.000 0.442 342 I N -0.569 119.959 120.570 -0.070 0.000 2.353 342 I HA -0.114 4.057 4.170 0.001 0.000 0.248 342 I C 0.346 176.517 176.117 0.091 0.000 1.119 342 I CA 1.180 62.475 61.300 -0.007 0.000 1.417 342 I CB -0.615 37.329 38.000 -0.094 0.000 1.078 342 I HN 0.202 nan 8.210 nan 0.000 0.421 343 D N 1.348 121.841 120.400 0.155 0.000 2.460 343 D HA 0.365 5.005 4.640 0.001 0.000 0.232 343 D C 1.083 177.515 176.300 0.220 0.000 1.079 343 D CA -0.037 54.093 54.000 0.216 0.000 0.864 343 D CB 1.987 42.960 40.800 0.288 0.000 1.048 343 D HN -0.008 nan 8.370 nan 0.000 0.523 344 A N 2.872 125.758 122.820 0.110 0.000 1.972 344 A HA -0.223 4.098 4.320 0.001 0.000 0.219 344 A C 1.535 179.108 177.584 -0.019 0.000 1.169 344 A CA 1.174 53.240 52.037 0.048 0.000 0.635 344 A CB -0.127 18.855 19.000 -0.030 0.000 0.810 344 A HN 0.394 nan 8.150 nan 0.000 0.446 345 D N 0.224 120.609 120.400 -0.025 0.000 2.558 345 D HA -0.235 4.406 4.640 0.001 0.000 0.190 345 D C -0.164 176.051 176.300 -0.141 0.000 1.047 345 D CA 2.430 56.389 54.000 -0.069 0.000 0.880 345 D CB -1.644 39.145 40.800 -0.018 0.000 0.926 345 D HN 0.556 nan 8.370 nan 0.000 0.465 346 P HA 0.069 nan 4.420 nan 0.000 0.228 346 P C 1.296 178.404 177.300 -0.320 0.000 1.132 346 P CA 0.460 63.344 63.100 -0.360 0.000 0.922 346 P CB -0.085 31.283 31.700 -0.554 0.000 0.943 347 Y N -0.205 120.142 120.300 0.079 0.000 2.497 347 Y HA -0.011 4.540 4.550 0.001 0.000 0.292 347 Y C 2.089 178.041 175.900 0.087 0.000 1.137 347 Y CA 0.378 58.573 58.100 0.158 0.000 1.285 347 Y CB -0.953 37.572 38.460 0.108 0.000 0.991 347 Y HN -0.135 nan 8.280 nan 0.000 0.556 348 L N 0.339 121.607 121.223 0.075 0.000 2.376 348 L HA -0.104 4.237 4.340 0.001 0.000 0.219 348 L C 1.882 178.714 176.870 -0.064 0.000 1.133 348 L CA 1.305 56.162 54.840 0.028 0.000 0.816 348 L CB -0.550 41.495 42.059 -0.023 0.000 0.933 348 L HN 0.087 nan 8.230 nan 0.000 0.449 349 K N -1.304 118.962 120.400 -0.223 0.000 2.280 349 K HA -0.103 4.218 4.320 0.001 0.000 0.202 349 K C -0.323 176.033 176.600 -0.407 0.000 1.047 349 K CA 0.795 56.821 56.287 -0.434 0.000 0.942 349 K CB -0.067 31.950 32.500 -0.804 0.000 0.739 349 K HN 0.177 nan 8.250 nan 0.000 0.457 350 Y N 0.376 120.678 120.300 0.002 0.000 2.429 350 Y HA 0.302 4.853 4.550 0.001 0.000 0.342 350 Y C 0.433 176.334 175.900 0.002 0.000 1.004 350 Y CA -1.085 57.009 58.100 -0.009 0.000 1.075 350 Y CB 0.980 39.447 38.460 0.010 0.000 1.214 350 Y HN -0.218 nan 8.280 nan 0.000 0.455 351 L N 4.485 125.789 121.223 0.135 0.000 2.467 351 L HA 0.127 4.468 4.340 0.001 0.000 0.270 351 L C -1.406 175.491 176.870 0.046 0.000 1.205 351 L CA -1.449 53.433 54.840 0.068 0.000 0.828 351 L CB 0.516 42.591 42.059 0.026 0.000 1.101 351 L HN 0.484 nan 8.230 nan 0.000 0.479 352 P HA -0.149 nan 4.420 nan 0.000 0.218 352 P C 1.465 178.709 177.300 -0.094 0.000 1.149 352 P CA 1.209 64.346 63.100 0.062 0.000 0.817 352 P CB 0.114 31.931 31.700 0.196 0.000 0.785 353 S N -1.538 113.896 115.700 -0.443 0.000 2.423 353 S HA -0.077 4.393 4.470 0.001 0.000 0.231 353 S C 1.899 176.469 174.600 -0.050 0.000 1.014 353 S CA 1.059 58.851 58.200 -0.680 0.000 0.965 353 S CB -1.573 61.044 63.200 -0.971 0.000 0.785 353 S HN -0.029 nan 8.310 nan 0.000 0.495 354 V N 1.886 121.721 119.914 -0.132 0.000 2.346 354 V HA 0.034 4.155 4.120 0.001 0.000 0.244 354 V C 2.401 178.367 176.094 -0.213 0.000 1.037 354 V CA 1.341 63.465 62.300 -0.293 0.000 1.029 354 V CB -0.663 30.966 31.823 -0.323 0.000 0.663 354 V HN 0.438 nan 8.190 nan 0.000 0.454 355 I N 0.870 121.365 120.570 -0.124 0.000 2.264 355 I HA -0.252 3.918 4.170 0.001 0.000 0.248 355 I C 2.636 178.729 176.117 -0.039 0.000 1.111 355 I CA 1.502 62.736 61.300 -0.109 0.000 1.382 355 I CB -0.522 37.452 38.000 -0.043 0.000 1.060 355 I HN 0.289 nan 8.210 nan 0.000 0.418 356 A N 0.813 123.659 122.820 0.043 0.000 1.933 356 A HA -0.105 4.216 4.320 0.001 0.000 0.218 356 A C 2.426 180.220 177.584 0.349 0.000 1.175 356 A CA 1.826 53.961 52.037 0.163 0.000 0.628 356 A CB -1.318 17.735 19.000 0.088 0.000 0.814 356 A HN 0.459 nan 8.150 nan 0.000 0.444 357 G N -0.426 108.513 108.800 0.232 0.000 2.414 357 G HA2 0.019 3.979 3.960 0.001 0.000 0.215 357 G HA3 0.019 3.979 3.960 0.001 0.000 0.215 357 G C 1.813 176.506 174.900 -0.345 0.000 1.188 357 G CA 1.517 46.483 45.100 -0.224 0.000 0.783 357 G HN 0.786 nan 8.290 nan 0.000 0.537 358 A N 1.394 124.043 122.820 -0.286 0.000 1.873 358 A HA 0.078 4.398 4.320 0.001 0.000 0.218 358 A C 2.864 180.442 177.584 -0.010 0.000 1.193 358 A CA 2.899 54.827 52.037 -0.181 0.000 0.629 358 A CB -1.096 17.774 19.000 -0.216 0.000 0.826 358 A HN 0.974 nan 8.150 nan 0.000 0.447 359 A N -1.415 121.419 122.820 0.024 0.000 1.883 359 A HA -0.110 4.210 4.320 0.001 0.000 0.217 359 A C 2.101 179.802 177.584 0.195 0.000 1.186 359 A CA 1.887 53.965 52.037 0.069 0.000 0.624 359 A CB -0.776 18.266 19.000 0.069 0.000 0.822 359 A HN 0.764 nan 8.150 nan 0.000 0.444 360 F N 0.091 120.175 119.950 0.223 0.000 2.113 360 F HA -0.152 4.376 4.527 0.001 0.000 0.297 360 F C 2.215 178.211 175.800 0.327 0.000 1.103 360 F CA 2.212 60.440 58.000 0.379 0.000 1.248 360 F CB -0.712 38.668 39.000 0.634 0.000 0.999 360 F HN 0.517 nan 8.300 nan 0.000 0.475 361 H N -0.221 118.982 119.070 0.221 0.000 2.319 361 H HA -0.187 4.370 4.556 0.001 0.000 0.299 361 H C 2.042 177.377 175.328 0.011 0.000 1.092 361 H CA 2.407 58.522 56.048 0.112 0.000 1.302 361 H CB -0.555 29.231 29.762 0.041 0.000 1.373 361 H HN 0.333 nan 8.280 nan 0.000 0.497 362 L N 0.164 121.352 121.223 -0.059 0.000 2.156 362 L HA 0.115 4.456 4.340 0.001 0.000 0.208 362 L C 2.383 179.226 176.870 -0.044 0.000 1.095 362 L CA 1.735 56.538 54.840 -0.062 0.000 0.770 362 L CB -1.083 41.005 42.059 0.049 0.000 0.914 362 L HN 0.395 nan 8.230 nan 0.000 0.439 363 A N -0.454 122.318 122.820 -0.080 0.000 1.873 363 A HA -0.175 4.146 4.320 0.001 0.000 0.215 363 A C 2.215 179.709 177.584 -0.151 0.000 1.186 363 A CA 1.824 53.809 52.037 -0.088 0.000 0.616 363 A CB -0.999 17.971 19.000 -0.051 0.000 0.823 363 A HN 0.457 nan 8.150 nan 0.000 0.442 364 L N -1.588 119.458 121.223 -0.294 0.000 2.017 364 L HA -0.161 4.180 4.340 0.001 0.000 0.208 364 L C 2.316 179.096 176.870 -0.150 0.000 1.073 364 L CA 2.445 57.108 54.840 -0.294 0.000 0.745 364 L CB -0.968 40.836 42.059 -0.426 0.000 0.894 364 L HN 0.533 nan 8.230 nan 0.000 0.432 365 Y N -0.048 120.059 120.300 -0.322 0.000 2.145 365 Y HA -0.258 4.293 4.550 0.001 0.000 0.286 365 Y C 2.476 178.298 175.900 -0.130 0.000 1.145 365 Y CA 2.411 60.359 58.100 -0.252 0.000 1.148 365 Y CB -0.754 37.470 38.460 -0.394 0.000 0.981 365 Y HN 0.207 nan 8.280 nan 0.000 0.507 366 T N -0.367 114.193 114.554 0.009 0.000 2.665 366 T HA -0.210 4.140 4.350 0.001 0.000 0.268 366 T C 1.960 176.606 174.700 -0.090 0.000 1.035 366 T CA 2.013 64.109 62.100 -0.006 0.000 1.151 366 T CB -0.735 68.237 68.868 0.174 0.000 0.862 366 T HN 0.226 nan 8.240 nan 0.000 0.438 367 V N 1.247 121.112 119.914 -0.083 0.000 2.649 367 V HA -0.035 4.086 4.120 0.001 0.000 0.248 367 V C 2.594 178.623 176.094 -0.109 0.000 1.054 367 V CA 1.892 64.143 62.300 -0.080 0.000 1.073 367 V CB -0.417 31.361 31.823 -0.076 0.000 0.699 367 V HN 0.764 nan 8.190 nan 0.000 0.463 368 T N -5.095 109.377 114.554 -0.138 0.000 2.969 368 T HA 0.358 4.709 4.350 0.001 0.000 0.258 368 T C 1.554 176.163 174.700 -0.152 0.000 0.962 368 T CA 1.038 63.066 62.100 -0.119 0.000 0.903 368 T CB 1.057 69.875 68.868 -0.083 0.000 1.177 368 T HN 0.835 nan 8.240 nan 0.000 0.511 369 G N 1.476 110.120 108.800 -0.260 0.000 2.179 369 G HA2 -0.268 3.692 3.960 0.001 0.000 0.260 369 G HA3 -0.268 3.692 3.960 0.001 0.000 0.260 369 G C 0.063 174.945 174.900 -0.030 0.000 0.977 369 G CA 0.422 45.344 45.100 -0.296 0.000 0.641 369 G HN 0.708 nan 8.290 nan 0.000 0.533 370 Q N -0.146 119.656 119.800 0.002 0.000 2.414 370 Q HA 0.618 4.959 4.340 0.001 0.000 0.206 370 Q C 0.027 176.117 176.000 0.150 0.000 1.058 370 Q CA 0.413 56.263 55.803 0.078 0.000 1.025 370 Q CB 1.206 29.969 28.738 0.041 0.000 1.196 370 Q HN 0.249 nan 8.270 nan 0.000 0.586 371 S N -0.824 114.997 115.700 0.201 0.000 2.599 371 S HA 0.223 4.693 4.470 0.001 0.000 0.287 371 S C -1.534 173.345 174.600 0.464 0.000 1.105 371 S CA -0.733 57.688 58.200 0.368 0.000 0.899 371 S CB 0.719 64.119 63.200 0.333 0.000 1.100 371 S HN 0.651 nan 8.310 nan 0.000 0.482 372 W N 6.292 127.883 121.300 0.485 0.000 2.639 372 W HA 0.024 4.685 4.660 0.001 0.000 0.361 372 W C -2.412 174.229 176.519 0.202 0.000 1.204 372 W CA -0.790 56.756 57.345 0.334 0.000 1.221 372 W CB 0.196 29.756 29.460 0.166 0.000 1.261 372 W HN 0.435 nan 8.180 nan 0.000 0.586 373 P HA -0.026 nan 4.420 nan 0.000 0.272 373 P C 0.106 177.221 177.300 -0.309 0.000 1.223 373 P CA 0.417 63.441 63.100 -0.127 0.000 0.784 373 P CB 0.952 32.630 31.700 -0.037 0.000 0.923 374 E N 0.616 120.725 120.200 -0.152 0.000 2.265 374 E HA -0.111 4.240 4.350 0.001 0.000 0.196 374 E C 1.989 178.483 176.600 -0.177 0.000 0.996 374 E CA 1.092 57.406 56.400 -0.144 0.000 0.832 374 E CB -0.331 29.333 29.700 -0.059 0.000 0.756 374 E HN 0.319 nan 8.360 nan 0.000 0.491 375 S N -0.567 115.033 115.700 -0.166 0.000 2.382 375 S HA -0.045 4.426 4.470 0.001 0.000 0.228 375 S C 1.577 176.011 174.600 -0.278 0.000 1.027 375 S CA 0.745 58.880 58.200 -0.108 0.000 0.991 375 S CB 0.004 63.228 63.200 0.041 0.000 0.823 375 S HN 0.251 nan 8.310 nan 0.000 0.469 376 L N 0.247 121.122 121.223 -0.580 0.000 2.249 376 L HA 0.146 4.487 4.340 0.001 0.000 0.207 376 L C 1.963 178.437 176.870 -0.660 0.000 1.090 376 L CA 0.417 54.720 54.840 -0.896 0.000 0.802 376 L CB -0.373 40.725 42.059 -1.602 0.000 0.947 376 L HN 0.276 nan 8.230 nan 0.000 0.453 377 I N 0.004 120.235 120.570 -0.564 0.000 2.208 377 I HA -0.321 3.850 4.170 0.001 0.000 0.245 377 I C 2.723 178.777 176.117 -0.105 0.000 1.097 377 I CA 1.505 62.710 61.300 -0.159 0.000 1.363 377 I CB -0.227 37.734 38.000 -0.065 0.000 1.051 377 I HN 0.209 nan 8.210 nan 0.000 0.413 378 R N 0.412 120.827 120.500 -0.141 0.000 2.062 378 R HA -0.142 4.198 4.340 0.001 0.000 0.229 378 R C 2.358 178.597 176.300 -0.102 0.000 1.128 378 R CA 1.131 57.179 56.100 -0.087 0.000 0.960 378 R CB -0.334 29.928 30.300 -0.063 0.000 0.855 378 R HN 0.274 nan 8.270 nan 0.000 0.432 379 K N 0.744 121.043 120.400 -0.169 0.000 2.009 379 K HA -0.160 4.161 4.320 0.001 0.000 0.210 379 K C 1.986 178.459 176.600 -0.210 0.000 1.049 379 K CA 2.161 58.324 56.287 -0.206 0.000 0.929 379 K CB -0.106 32.185 32.500 -0.348 0.000 0.714 379 K HN 0.290 nan 8.250 nan 0.000 0.440 380 T N -3.568 110.843 114.554 -0.239 0.000 3.014 380 T HA 0.139 4.490 4.350 0.001 0.000 0.263 380 T C 1.410 175.875 174.700 -0.392 0.000 1.078 380 T CA 0.784 62.727 62.100 -0.261 0.000 1.135 380 T CB -0.025 68.695 68.868 -0.247 0.000 0.895 380 T HN 0.459 nan 8.240 nan 0.000 0.480 381 G N 0.802 109.493 108.800 -0.180 0.000 2.153 381 G HA2 -0.228 3.733 3.960 0.001 0.000 0.252 381 G HA3 -0.228 3.733 3.960 0.001 0.000 0.252 381 G C -0.346 174.569 174.900 0.025 0.000 0.994 381 G CA 0.239 45.285 45.100 -0.091 0.000 0.698 381 G HN 0.624 nan 8.290 nan 0.000 0.521 382 Y N 1.561 121.952 120.300 0.150 0.000 2.331 382 Y HA 0.573 5.124 4.550 0.001 0.000 0.338 382 Y C 1.195 177.248 175.900 0.256 0.000 0.976 382 Y CA -1.013 57.178 58.100 0.151 0.000 1.137 382 Y CB 0.963 39.485 38.460 0.103 0.000 1.172 382 Y HN 0.306 nan 8.280 nan 0.000 0.478 383 T N -0.407 114.322 114.554 0.292 0.000 2.868 383 T HA 0.132 4.483 4.350 0.001 0.000 0.292 383 T C 1.231 176.017 174.700 0.144 0.000 1.028 383 T CA -0.715 61.525 62.100 0.234 0.000 1.059 383 T CB 0.916 69.856 68.868 0.121 0.000 0.991 383 T HN 0.549 nan 8.240 nan 0.000 0.531 384 L N 0.909 122.222 121.223 0.149 0.000 2.051 384 L HA -0.090 4.251 4.340 0.001 0.000 0.214 384 L C 2.658 179.436 176.870 -0.155 0.000 1.076 384 L CA 2.407 57.192 54.840 -0.092 0.000 0.758 384 L CB -1.340 40.682 42.059 -0.061 0.000 0.890 384 L HN 1.021 nan 8.230 nan 0.000 0.433 385 E N -0.583 119.577 120.200 -0.066 0.000 2.038 385 E HA -0.238 4.113 4.350 0.001 0.000 0.195 385 E C 2.205 178.752 176.600 -0.088 0.000 1.000 385 E CA 1.930 58.289 56.400 -0.070 0.000 0.803 385 E CB -0.411 29.274 29.700 -0.025 0.000 0.750 385 E HN 0.646 nan 8.360 nan 0.000 0.448 386 S N -0.015 115.645 115.700 -0.066 0.000 2.469 386 S HA -0.107 4.363 4.470 0.001 0.000 0.238 386 S C 1.897 176.383 174.600 -0.190 0.000 0.998 386 S CA 0.981 59.129 58.200 -0.086 0.000 0.957 386 S CB -0.362 62.821 63.200 -0.029 0.000 0.764 386 S HN 0.364 nan 8.310 nan 0.000 0.514 387 L N 0.665 121.732 121.223 -0.260 0.000 2.558 387 L HA 0.193 4.533 4.340 0.001 0.000 0.225 387 L C 2.595 179.285 176.870 -0.299 0.000 1.128 387 L CA 0.582 55.198 54.840 -0.375 0.000 0.868 387 L CB -0.240 41.495 42.059 -0.540 0.000 1.006 387 L HN 0.402 nan 8.230 nan 0.000 0.454 388 K N 0.938 121.212 120.400 -0.211 0.000 2.103 388 K HA -0.084 4.237 4.320 0.001 0.000 0.204 388 K C -0.644 175.886 176.600 -0.118 0.000 1.052 388 K CA 0.734 56.921 56.287 -0.167 0.000 0.945 388 K CB -0.429 31.998 32.500 -0.122 0.000 0.722 388 K HN 0.134 nan 8.250 nan 0.000 0.443 389 P HA -0.139 nan 4.420 nan 0.000 0.215 389 P C 1.588 178.855 177.300 -0.054 0.000 1.157 389 P CA 1.012 64.106 63.100 -0.010 0.000 0.868 389 P CB -0.168 31.573 31.700 0.068 0.000 0.788 390 C N -1.177 117.955 119.300 -0.280 0.000 2.425 390 C HA -0.065 4.395 4.460 0.001 0.000 0.277 390 C C 2.556 177.368 174.990 -0.297 0.000 1.280 390 C CA 0.422 59.026 59.018 -0.690 0.000 1.744 390 C CB -1.994 25.123 27.740 -1.038 0.000 1.989 390 C HN 0.072 nan 8.230 nan 0.000 0.491 391 L N 0.718 121.813 121.223 -0.214 0.000 2.017 391 L HA -0.102 4.239 4.340 0.001 0.000 0.208 391 L C 2.483 179.359 176.870 0.009 0.000 1.073 391 L CA 2.173 56.953 54.840 -0.100 0.000 0.745 391 L CB -0.657 41.319 42.059 -0.138 0.000 0.894 391 L HN 0.338 nan 8.230 nan 0.000 0.432 392 M N -1.203 118.398 119.600 0.002 0.000 2.159 392 M HA -0.221 4.259 4.480 0.001 0.000 0.263 392 M C 1.809 178.162 176.300 0.089 0.000 1.063 392 M CA 1.575 56.919 55.300 0.073 0.000 1.110 392 M CB -0.540 32.083 32.600 0.039 0.000 1.374 392 M HN 0.247 nan 8.290 nan 0.000 0.411 393 D N 0.466 120.895 120.400 0.050 0.000 2.084 393 D HA -0.150 4.491 4.640 0.001 0.000 0.194 393 D C 1.891 178.300 176.300 0.181 0.000 0.990 393 D CA 1.298 55.335 54.000 0.061 0.000 0.826 393 D CB -0.259 40.523 40.800 -0.029 0.000 0.971 393 D HN 0.221 nan 8.370 nan 0.000 0.453 394 L N 0.463 121.808 121.223 0.203 0.000 2.141 394 L HA -0.117 4.224 4.340 0.001 0.000 0.209 394 L C 2.233 179.244 176.870 0.235 0.000 1.094 394 L CA 1.582 56.555 54.840 0.221 0.000 0.763 394 L CB -0.548 41.559 42.059 0.081 0.000 0.908 394 L HN 0.184 nan 8.230 nan 0.000 0.437 395 H N -1.551 117.592 119.070 0.123 0.000 2.321 395 H HA -0.151 4.406 4.556 0.001 0.000 0.300 395 H C 1.890 177.308 175.328 0.150 0.000 1.087 395 H CA 1.367 57.510 56.048 0.158 0.000 1.319 395 H CB 0.450 30.271 29.762 0.098 0.000 1.379 395 H HN 0.351 nan 8.280 nan 0.000 0.501 396 Q N 0.157 119.947 119.800 -0.016 0.000 2.061 396 Q HA -0.104 4.237 4.340 0.001 0.000 0.204 396 Q C 2.409 178.431 176.000 0.037 0.000 0.984 396 Q CA 1.751 57.512 55.803 -0.071 0.000 0.846 396 Q CB -0.887 27.841 28.738 -0.017 0.000 0.902 396 Q HN 0.487 nan 8.270 nan 0.000 0.421 397 T N 0.980 115.615 114.554 0.135 0.000 2.665 397 T HA -0.191 4.160 4.350 0.001 0.000 0.268 397 T C 1.574 176.383 174.700 0.182 0.000 1.035 397 T CA 1.541 63.744 62.100 0.171 0.000 1.151 397 T CB -0.450 68.550 68.868 0.221 0.000 0.862 397 T HN 0.263 nan 8.240 nan 0.000 0.438 398 Y N 1.624 121.950 120.300 0.043 0.000 2.181 398 Y HA 0.006 4.557 4.550 0.001 0.000 0.288 398 Y C 2.059 178.002 175.900 0.072 0.000 1.146 398 Y CA 0.578 58.724 58.100 0.077 0.000 1.164 398 Y CB -0.907 37.635 38.460 0.136 0.000 0.982 398 Y HN 0.154 nan 8.280 nan 0.000 0.515 399 L N -0.115 121.101 121.223 -0.010 0.000 2.079 399 L HA -0.245 4.096 4.340 0.001 0.000 0.210 399 L C 2.119 178.968 176.870 -0.035 0.000 1.081 399 L CA 1.890 56.652 54.840 -0.129 0.000 0.752 399 L CB -0.372 41.560 42.059 -0.212 0.000 0.896 399 L HN 0.005 nan 8.230 nan 0.000 0.433 400 K N -0.768 119.648 120.400 0.027 0.000 2.404 400 K HA 0.146 4.467 4.320 0.001 0.000 0.194 400 K C 1.940 178.611 176.600 0.117 0.000 1.023 400 K CA 0.443 56.765 56.287 0.058 0.000 1.094 400 K CB 0.174 32.711 32.500 0.062 0.000 0.841 400 K HN 0.215 nan 8.250 nan 0.000 0.523 401 A N 2.064 124.970 122.820 0.143 0.000 1.908 401 A HA -0.082 4.238 4.320 0.001 0.000 0.218 401 A C -0.635 177.049 177.584 0.166 0.000 1.181 401 A CA 1.196 53.337 52.037 0.174 0.000 0.627 401 A CB -1.239 17.908 19.000 0.245 0.000 0.818 401 A HN 0.137 nan 8.150 nan 0.000 0.445 402 P HA -0.108 nan 4.420 nan 0.000 0.221 402 P C 1.058 178.419 177.300 0.101 0.000 1.145 402 P CA 1.172 64.338 63.100 0.109 0.000 0.795 402 P CB 0.049 31.792 31.700 0.072 0.000 0.775 403 Q N -2.700 117.161 119.800 0.102 0.000 2.392 403 Q HA 0.042 4.383 4.340 0.001 0.000 0.203 403 Q C 0.474 176.542 176.000 0.114 0.000 0.917 403 Q CA 0.121 55.975 55.803 0.084 0.000 0.939 403 Q CB -0.833 27.936 28.738 0.051 0.000 1.063 403 Q HN 0.445 nan 8.270 nan 0.000 0.516 404 H N -1.003 118.095 119.070 0.046 0.000 2.815 404 H HA 0.228 4.785 4.556 0.001 0.000 0.350 404 H C 1.211 176.565 175.328 0.044 0.000 1.080 404 H CA 0.282 56.357 56.048 0.044 0.000 1.433 404 H CB 1.125 30.917 29.762 0.050 0.000 1.432 404 H HN 0.190 nan 8.280 nan 0.000 0.592 405 A N 3.654 126.520 122.820 0.076 0.000 1.997 405 A HA -0.216 4.104 4.320 0.001 0.000 0.221 405 A C 0.809 178.543 177.584 0.250 0.000 1.172 405 A CA 1.507 53.621 52.037 0.128 0.000 0.645 405 A CB -0.208 18.803 19.000 0.018 0.000 0.813 405 A HN 0.762 nan 8.150 nan 0.000 0.454 406 Q N -1.090 119.000 119.800 0.484 0.000 2.307 406 Q HA 0.509 4.850 4.340 0.001 0.000 0.262 406 Q C 0.138 176.199 176.000 0.102 0.000 0.961 406 Q CA -0.207 55.727 55.803 0.218 0.000 0.882 406 Q CB 1.664 30.498 28.738 0.160 0.000 1.264 406 Q HN 0.323 nan 8.270 nan 0.000 0.446 407 Q N 0.357 120.214 119.800 0.094 0.000 2.164 407 Q HA 0.216 4.556 4.340 0.001 0.000 0.226 407 Q C 0.696 176.752 176.000 0.093 0.000 0.813 407 Q CA 0.129 55.987 55.803 0.092 0.000 0.978 407 Q CB 0.953 29.750 28.738 0.099 0.000 1.149 407 Q HN 0.559 nan 8.270 nan 0.000 0.489 408 S N 0.950 116.698 115.700 0.080 0.000 2.399 408 S HA -0.040 4.431 4.470 0.001 0.000 0.231 408 S C 1.894 176.561 174.600 0.112 0.000 1.022 408 S CA 0.798 59.048 58.200 0.084 0.000 0.983 408 S CB -0.015 63.227 63.200 0.070 0.000 0.803 408 S HN 0.324 nan 8.310 nan 0.000 0.480 409 I N 1.022 121.658 120.570 0.111 0.000 2.252 409 I HA -0.159 4.011 4.170 0.001 0.000 0.245 409 I C 2.628 178.976 176.117 0.385 0.000 1.102 409 I CA 1.048 62.469 61.300 0.202 0.000 1.385 409 I CB -0.240 37.782 38.000 0.037 0.000 1.064 409 I HN 0.157 nan 8.210 nan 0.000 0.414 410 R N 0.430 121.128 120.500 0.330 0.000 2.091 410 R HA -0.169 4.172 4.340 0.001 0.000 0.238 410 R C 2.249 178.676 176.300 0.211 0.000 1.136 410 R CA 1.236 57.536 56.100 0.333 0.000 0.959 410 R CB -0.280 30.167 30.300 0.244 0.000 0.856 410 R HN 0.337 nan 8.270 nan 0.000 0.437 411 E N 0.786 121.081 120.200 0.158 0.000 2.077 411 E HA -0.201 4.150 4.350 0.001 0.000 0.193 411 E C 1.844 178.504 176.600 0.100 0.000 0.989 411 E CA 1.051 57.514 56.400 0.105 0.000 0.800 411 E CB -0.110 29.637 29.700 0.078 0.000 0.746 411 E HN 0.281 nan 8.360 nan 0.000 0.452 412 K N 0.017 120.487 120.400 0.117 0.000 2.032 412 K HA -0.168 4.152 4.320 0.001 0.000 0.209 412 K C 1.422 178.032 176.600 0.017 0.000 1.048 412 K CA 1.222 57.544 56.287 0.058 0.000 0.927 412 K CB -0.229 32.293 32.500 0.037 0.000 0.712 412 K HN 0.092 nan 8.250 nan 0.000 0.441 413 Y N 0.903 121.238 120.300 0.057 0.000 2.465 413 Y HA 0.078 4.629 4.550 0.002 0.000 0.311 413 Y C 1.458 177.356 175.900 -0.004 0.000 1.204 413 Y CA 0.390 58.480 58.100 -0.018 0.000 1.272 413 Y CB 0.334 38.700 38.460 -0.156 0.000 1.083 413 Y HN 0.059 nan 8.280 nan 0.000 0.508 414 K N -0.216 120.250 120.400 0.110 0.000 2.314 414 K HA -0.042 4.278 4.320 0.001 0.000 0.198 414 K C 0.885 177.517 176.600 0.054 0.000 1.045 414 K CA -0.081 56.244 56.287 0.063 0.000 0.988 414 K CB 0.116 32.643 32.500 0.046 0.000 0.783 414 K HN 0.124 nan 8.250 nan 0.000 0.484 415 N N 0.759 119.496 118.700 0.061 0.000 2.329 415 N HA -0.104 4.637 4.740 0.001 0.000 0.237 415 N C 0.900 176.384 175.510 -0.043 0.000 1.258 415 N CA 0.666 53.716 53.050 0.000 0.000 0.866 415 N CB 1.170 39.642 38.487 -0.026 0.000 1.102 415 N HN 0.093 nan 8.380 nan 0.000 0.440 416 S N 2.818 118.457 115.700 -0.101 0.000 2.383 416 S HA -0.147 4.324 4.470 0.001 0.000 0.227 416 S C 1.712 176.125 174.600 -0.311 0.000 1.026 416 S CA 1.071 59.179 58.200 -0.153 0.000 0.981 416 S CB -0.258 62.871 63.200 -0.118 0.000 0.818 416 S HN 0.728 nan 8.310 nan 0.000 0.472 417 K N 0.054 120.240 120.400 -0.357 0.000 2.184 417 K HA -0.218 4.103 4.320 0.001 0.000 0.210 417 K C 0.423 176.581 176.600 -0.736 0.000 1.048 417 K CA 1.916 57.853 56.287 -0.583 0.000 0.931 417 K CB -0.273 31.766 32.500 -0.769 0.000 0.718 417 K HN 0.619 nan 8.250 nan 0.000 0.465 418 Y N -0.355 119.778 120.300 -0.279 0.000 2.696 418 Y HA 0.170 4.721 4.550 0.001 0.000 0.260 418 Y C -0.207 175.661 175.900 -0.054 0.000 1.165 418 Y CA -0.431 57.593 58.100 -0.127 0.000 1.189 418 Y CB 0.060 38.518 38.460 -0.005 0.000 1.180 418 Y HN 0.156 nan 8.280 nan 0.000 0.538 419 H N -1.516 117.621 119.070 0.111 0.000 2.884 419 H HA -0.242 4.315 4.556 0.002 0.000 0.289 419 H C 1.842 177.208 175.328 0.065 0.000 1.142 419 H CA 0.901 56.991 56.048 0.070 0.000 1.158 419 H CB -1.658 28.141 29.762 0.062 0.000 1.325 419 H HN 0.615 nan 8.280 nan 0.000 0.366 420 G N -0.347 108.527 108.800 0.125 0.000 2.205 420 G HA2 -0.454 3.507 3.960 0.001 0.000 0.269 420 G HA3 -0.454 3.507 3.960 0.001 0.000 0.269 420 G C 1.489 176.410 174.900 0.035 0.000 0.977 420 G CA 2.111 47.255 45.100 0.074 0.000 0.652 420 G HN 1.119 nan 8.290 nan 0.000 0.539 421 V N -0.982 118.971 119.914 0.064 0.000 2.352 421 V HA -0.337 3.784 4.120 0.001 0.000 0.263 421 V C 2.724 178.700 176.094 -0.197 0.000 1.103 421 V CA 3.390 65.673 62.300 -0.029 0.000 1.099 421 V CB -1.449 30.370 31.823 -0.006 0.000 0.685 421 V HN 1.838 nan 8.190 nan 0.000 0.455 422 S N -0.577 114.891 115.700 -0.386 0.000 2.607 422 S HA 0.166 4.637 4.470 0.001 0.000 0.224 422 S C 1.595 176.098 174.600 -0.161 0.000 0.969 422 S CA 1.004 58.863 58.200 -0.569 0.000 0.927 422 S CB -0.390 62.304 63.200 -0.844 0.000 0.772 422 S HN 0.653 nan 8.310 nan 0.000 0.533 423 L N -0.090 121.087 121.223 -0.077 0.000 2.145 423 L HA 0.240 4.581 4.340 0.001 0.000 0.201 423 L C 0.806 177.675 176.870 -0.002 0.000 1.075 423 L CA 0.003 54.832 54.840 -0.018 0.000 0.773 423 L CB -0.643 41.414 42.059 -0.002 0.000 0.936 423 L HN 0.325 nan 8.230 nan 0.000 0.451 424 L N 1.120 122.348 121.223 0.008 0.000 2.715 424 L HA -0.221 4.119 4.340 0.001 0.000 0.317 424 L C 0.355 177.237 176.870 0.021 0.000 1.263 424 L CA 0.960 55.817 54.840 0.028 0.000 0.860 424 L CB -0.619 41.478 42.059 0.063 0.000 1.103 424 L HN 0.185 nan 8.230 nan 0.000 0.522 425 N N 3.472 122.171 118.700 -0.002 0.000 2.434 425 N HA 0.372 5.113 4.740 0.001 0.000 0.272 425 N C -2.404 173.064 175.510 -0.070 0.000 1.040 425 N CA -1.117 51.907 53.050 -0.045 0.000 0.956 425 N CB 0.833 39.299 38.487 -0.035 0.000 1.108 425 N HN 0.394 nan 8.380 nan 0.000 0.481 426 P HA 0.162 nan 4.420 nan 0.000 0.271 426 P C -2.636 174.630 177.300 -0.056 0.000 1.218 426 P CA -1.057 61.844 63.100 -0.331 0.000 0.780 426 P CB 0.087 31.331 31.700 -0.760 0.000 0.901 427 P HA 0.070 nan 4.420 nan 0.000 0.276 427 P C 0.630 178.063 177.300 0.223 0.000 1.253 427 P CA -0.077 63.101 63.100 0.131 0.000 0.766 427 P CB 0.586 32.422 31.700 0.227 0.000 0.845 428 E N 1.642 121.933 120.200 0.152 0.000 2.265 428 E HA -0.092 4.259 4.350 0.001 0.000 0.196 428 E C 0.270 177.013 176.600 0.240 0.000 0.996 428 E CA 0.583 57.086 56.400 0.173 0.000 0.832 428 E CB 0.036 29.785 29.700 0.081 0.000 0.756 428 E HN 0.376 nan 8.360 nan 0.000 0.491 429 T N -1.208 113.458 114.554 0.185 0.000 2.883 429 T HA 0.402 4.753 4.350 0.001 0.000 0.296 429 T C 0.069 174.786 174.700 0.029 0.000 1.117 429 T CA -0.854 61.322 62.100 0.127 0.000 1.006 429 T CB 1.592 70.523 68.868 0.104 0.000 1.191 429 T HN 0.134 nan 8.240 nan 0.000 0.508 430 L N 2.042 123.189 121.223 -0.126 0.000 2.590 430 L HA 0.428 4.769 4.340 0.001 0.000 0.227 430 L C 1.000 177.709 176.870 -0.269 0.000 1.099 430 L CA 0.249 54.874 54.840 -0.357 0.000 0.872 430 L CB -0.224 41.605 42.059 -0.383 0.000 1.088 430 L HN 0.880 nan 8.230 nan 0.000 0.479 431 N N 0.252 118.920 118.700 -0.055 0.000 2.780 431 N HA -0.167 4.574 4.740 0.001 0.000 0.248 431 N C -0.165 175.321 175.510 -0.041 0.000 1.102 431 N CA -0.206 52.843 53.050 -0.001 0.000 0.697 431 N CB -0.359 38.177 38.487 0.081 0.000 1.028 431 N HN 0.019 nan 8.380 nan 0.000 0.554 432 L N 0.000 121.187 121.223 -0.060 0.000 2.949 432 L HA 0.000 4.341 4.340 0.001 0.000 0.249 432 L CA 0.000 54.801 54.840 -0.064 0.000 0.813 432 L CB 0.000 42.010 42.059 -0.081 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502