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 1h24_1_D 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 0.000 176.083 176.094 -0.019 0.000 1.182 175 V CA 0.000 62.394 62.300 0.156 0.000 1.235 175 V CB 0.000 31.873 31.823 0.083 0.000 1.184 176 P HA -0.130 nan 4.420 nan 0.000 0.220 176 P C 0.917 178.001 177.300 -0.359 0.000 1.142 176 P CA 1.645 64.150 63.100 -0.992 0.000 0.801 176 P CB 0.090 31.371 31.700 -0.699 0.000 0.764 177 D N -2.309 117.914 120.400 -0.295 0.000 2.354 177 D HA -0.159 4.481 4.640 0.000 0.000 0.216 177 D C 0.753 176.674 176.300 -0.632 0.000 0.970 177 D CA 1.281 55.008 54.000 -0.454 0.000 0.905 177 D CB -0.081 40.393 40.800 -0.544 0.000 0.903 177 D HN 0.405 nan 8.370 nan 0.000 0.508 178 Y N -1.520 118.809 120.300 0.048 0.000 2.499 178 Y HA 0.108 4.658 4.550 0.000 0.000 0.253 178 Y C 1.680 177.702 175.900 0.204 0.000 1.105 178 Y CA -0.395 57.770 58.100 0.109 0.000 1.240 178 Y CB -0.139 38.374 38.460 0.090 0.000 1.289 178 Y HN -0.099 nan 8.280 nan 0.000 0.534 179 H N 0.815 119.977 119.070 0.153 0.000 2.407 179 H HA -0.205 4.351 4.556 0.000 0.000 0.293 179 H C 1.656 177.074 175.328 0.150 0.000 1.122 179 H CA 2.110 58.239 56.048 0.136 0.000 1.232 179 H CB -0.019 29.806 29.762 0.105 0.000 1.361 179 H HN 0.321 nan 8.280 nan 0.000 0.498 180 E N -0.472 119.877 120.200 0.248 0.000 2.102 180 E HA -0.039 4.311 4.350 0.000 0.000 0.190 180 E C 1.913 178.643 176.600 0.216 0.000 0.971 180 E CA 0.455 56.972 56.400 0.195 0.000 0.821 180 E CB 0.056 29.826 29.700 0.116 0.000 0.777 180 E HN 0.288 nan 8.360 nan 0.000 0.460 181 D N 0.072 120.595 120.400 0.204 0.000 2.149 181 D HA -0.141 4.499 4.640 0.000 0.000 0.198 181 D C 1.802 178.234 176.300 0.220 0.000 0.990 181 D CA 0.791 54.912 54.000 0.201 0.000 0.839 181 D CB -0.029 40.901 40.800 0.218 0.000 0.948 181 D HN 0.174 nan 8.370 nan 0.000 0.460 182 I N -0.367 120.339 120.570 0.228 0.000 2.133 182 I HA -0.279 3.891 4.170 0.000 0.000 0.238 182 I C 2.301 178.547 176.117 0.215 0.000 1.074 182 I CA 1.178 62.595 61.300 0.195 0.000 1.342 182 I CB -0.211 37.873 38.000 0.141 0.000 1.053 182 I HN 0.103 nan 8.210 nan 0.000 0.404 183 H N 0.278 119.420 119.070 0.121 0.000 2.390 183 H HA -0.206 4.350 4.556 0.000 0.000 0.298 183 H C 2.138 177.578 175.328 0.187 0.000 1.106 183 H CA 2.371 58.498 56.048 0.131 0.000 1.297 183 H CB -0.023 29.834 29.762 0.158 0.000 1.375 183 H HN 0.209 nan 8.280 nan 0.000 0.509 184 T N -0.452 114.308 114.554 0.343 0.000 2.821 184 T HA -0.190 4.160 4.350 0.000 0.000 0.267 184 T C 1.512 176.335 174.700 0.204 0.000 1.046 184 T CA 1.379 63.642 62.100 0.271 0.000 1.139 184 T CB -0.559 68.451 68.868 0.236 0.000 0.871 184 T HN 0.450 nan 8.240 nan 0.000 0.454 185 Y N 1.781 122.131 120.300 0.083 0.000 2.200 185 Y HA 0.043 4.593 4.550 0.000 0.000 0.290 185 Y C 1.939 177.858 175.900 0.031 0.000 1.137 185 Y CA 0.847 58.978 58.100 0.051 0.000 1.163 185 Y CB -0.518 37.965 38.460 0.038 0.000 0.988 185 Y HN 0.109 nan 8.280 nan 0.000 0.518 186 L N -0.341 120.859 121.223 -0.038 0.000 2.083 186 L HA -0.239 4.101 4.340 0.000 0.000 0.209 186 L C 2.607 179.486 176.870 0.015 0.000 1.083 186 L CA 1.083 55.833 54.840 -0.149 0.000 0.752 186 L CB -0.561 41.287 42.059 -0.351 0.000 0.899 186 L HN 0.118 nan 8.230 nan 0.000 0.433 187 R N 0.232 120.774 120.500 0.070 0.000 2.081 187 R HA -0.194 4.146 4.340 0.000 0.000 0.235 187 R C 2.073 178.383 176.300 0.016 0.000 1.131 187 R CA 1.424 57.573 56.100 0.082 0.000 0.960 187 R CB -0.559 29.780 30.300 0.066 0.000 0.856 187 R HN 0.496 nan 8.270 nan 0.000 0.436 188 E N -0.101 120.078 120.200 -0.034 0.000 2.110 188 E HA -0.140 4.210 4.350 0.000 0.000 0.193 188 E C 1.756 178.282 176.600 -0.124 0.000 0.988 188 E CA 0.892 57.257 56.400 -0.059 0.000 0.804 188 E CB 0.167 29.844 29.700 -0.039 0.000 0.745 188 E HN 0.081 nan 8.360 nan 0.000 0.458 189 M N 0.976 120.425 119.600 -0.252 0.000 2.156 189 M HA -0.115 4.365 4.480 0.000 0.000 0.264 189 M C 2.183 178.430 176.300 -0.088 0.000 1.067 189 M CA 1.494 56.651 55.300 -0.239 0.000 1.131 189 M CB -0.994 31.356 32.600 -0.416 0.000 1.368 189 M HN 0.237 nan 8.290 nan 0.000 0.416 190 E N 0.152 120.337 120.200 -0.025 0.000 2.171 190 E HA -0.153 4.197 4.350 0.000 0.000 0.197 190 E C 1.837 178.450 176.600 0.022 0.000 0.997 190 E CA 1.642 58.065 56.400 0.038 0.000 0.810 190 E CB -0.699 29.069 29.700 0.113 0.000 0.738 190 E HN 0.258 nan 8.360 nan 0.000 0.467 191 V N 1.426 121.346 119.914 0.009 0.000 2.343 191 V HA -0.236 3.884 4.120 0.000 0.000 0.247 191 V C 2.346 178.442 176.094 0.004 0.000 1.051 191 V CA 2.256 64.562 62.300 0.010 0.000 1.036 191 V CB -0.462 31.367 31.823 0.010 0.000 0.654 191 V HN 0.249 nan 8.190 nan 0.000 0.451 192 K N -1.000 119.393 120.400 -0.011 0.000 2.148 192 K HA -0.090 4.230 4.320 0.000 0.000 0.204 192 K C 1.730 178.330 176.600 -0.001 0.000 1.050 192 K CA 1.444 57.726 56.287 -0.008 0.000 0.942 192 K CB -0.231 32.258 32.500 -0.017 0.000 0.724 192 K HN 0.416 nan 8.250 nan 0.000 0.446 193 C N 1.580 120.881 119.300 0.002 0.000 2.693 193 C HA 0.132 4.592 4.460 0.000 0.000 0.286 193 C C 0.647 175.658 174.990 0.035 0.000 1.277 193 C CA -0.802 58.226 59.018 0.017 0.000 1.705 193 C CB -1.162 26.589 27.740 0.018 0.000 1.879 193 C HN 0.256 nan 8.230 nan 0.000 0.607 194 K N 2.351 122.771 120.400 0.033 0.000 2.276 194 K HA 0.313 4.633 4.320 0.000 0.000 0.283 194 K C -2.376 174.253 176.600 0.049 0.000 1.044 194 K CA -0.780 55.535 56.287 0.045 0.000 0.944 194 K CB 0.725 33.247 32.500 0.036 0.000 1.012 194 K HN 0.043 nan 8.250 nan 0.000 0.472 195 P HA 0.003 nan 4.420 nan 0.000 0.275 195 P C -1.453 175.908 177.300 0.101 0.000 1.270 195 P CA -0.352 62.806 63.100 0.095 0.000 0.791 195 P CB 0.303 32.107 31.700 0.173 0.000 1.089 196 K N -0.125 120.357 120.400 0.137 0.000 2.276 196 K HA 0.213 4.533 4.320 0.000 0.000 0.285 196 K C 0.540 177.219 176.600 0.131 0.000 1.062 196 K CA -0.517 55.839 56.287 0.114 0.000 0.918 196 K CB 0.517 33.071 32.500 0.090 0.000 1.055 196 K HN 0.000 nan 8.250 nan 0.000 0.477 197 V N 3.536 123.474 119.914 0.039 0.000 2.380 197 V HA -0.195 3.925 4.120 0.000 0.000 0.251 197 V C 1.550 177.602 176.094 -0.071 0.000 1.063 197 V CA 2.261 64.547 62.300 -0.023 0.000 1.055 197 V CB -0.428 31.356 31.823 -0.065 0.000 0.657 197 V HN 1.062 nan 8.190 nan 0.000 0.455 198 G N -1.611 107.163 108.800 -0.044 0.000 4.291 198 G HA2 0.192 4.152 3.960 0.000 0.000 0.304 198 G HA3 0.192 4.152 3.960 0.000 0.000 0.304 198 G C 0.638 175.505 174.900 -0.054 0.000 1.264 198 G CA 0.145 45.194 45.100 -0.086 0.000 1.039 198 G HN 0.599 nan 8.290 nan 0.000 0.578 199 Y N -1.177 119.117 120.300 -0.011 0.000 2.274 199 Y HA -0.042 4.508 4.550 -0.000 0.000 0.290 199 Y C 2.245 178.144 175.900 -0.003 0.000 1.145 199 Y CA 0.963 59.059 58.100 -0.008 0.000 1.203 199 Y CB -0.348 38.111 38.460 -0.003 0.000 0.984 199 Y HN 0.236 nan 8.280 nan 0.000 0.533 200 M N 1.268 120.693 119.600 -0.292 0.000 2.202 200 M HA -0.147 4.333 4.480 0.000 0.000 0.262 200 M C 2.089 178.376 176.300 -0.021 0.000 1.063 200 M CA 1.397 56.616 55.300 -0.135 0.000 1.097 200 M CB -0.746 31.680 32.600 -0.290 0.000 1.382 200 M HN 0.257 nan 8.290 nan 0.000 0.413 201 K N 0.031 120.406 120.400 -0.041 0.000 2.280 201 K HA -0.125 4.195 4.320 0.000 0.000 0.202 201 K C 1.249 177.856 176.600 0.012 0.000 1.047 201 K CA 1.076 57.353 56.287 -0.017 0.000 0.942 201 K CB 0.047 32.529 32.500 -0.030 0.000 0.739 201 K HN 0.406 nan 8.250 nan 0.000 0.457 202 K N -0.074 120.350 120.400 0.041 0.000 2.353 202 K HA 0.090 4.410 4.320 0.000 0.000 0.195 202 K C 0.187 176.820 176.600 0.054 0.000 1.031 202 K CA -0.035 56.279 56.287 0.044 0.000 1.079 202 K CB 0.623 33.153 32.500 0.049 0.000 0.857 202 K HN -0.003 nan 8.250 nan 0.000 0.535 203 Q N 1.294 121.143 119.800 0.082 0.000 2.377 203 Q HA 0.112 4.452 4.340 0.000 0.000 0.249 203 Q C -2.108 173.924 176.000 0.053 0.000 1.005 203 Q CA -1.552 54.300 55.803 0.081 0.000 0.912 203 Q CB 1.209 30.030 28.738 0.139 0.000 1.223 203 Q HN 0.000 nan 8.270 nan 0.000 0.459 204 P HA -0.106 nan 4.420 nan 0.000 0.225 204 P C 0.476 177.792 177.300 0.026 0.000 1.148 204 P CA 1.136 64.251 63.100 0.025 0.000 0.779 204 P CB 0.484 32.194 31.700 0.018 0.000 0.780 205 D N -1.475 118.946 120.400 0.035 0.000 2.510 205 D HA 0.101 4.741 4.640 0.000 0.000 0.234 205 D C 0.353 176.678 176.300 0.041 0.000 1.178 205 D CA -0.107 53.913 54.000 0.033 0.000 0.816 205 D CB 0.513 41.331 40.800 0.031 0.000 1.143 205 D HN 0.121 nan 8.370 nan 0.000 0.526 206 I N -1.378 119.225 120.570 0.055 0.000 3.002 206 I HA 0.730 4.900 4.170 0.000 0.000 0.310 206 I C -0.411 175.743 176.117 0.062 0.000 1.087 206 I CA -0.787 60.552 61.300 0.065 0.000 1.017 206 I CB 2.218 40.272 38.000 0.090 0.000 1.226 206 I HN -0.140 nan 8.210 nan 0.000 0.443 207 T N -1.381 113.207 114.554 0.056 0.000 2.864 207 T HA 0.385 4.735 4.350 0.000 0.000 0.289 207 T C 0.404 175.124 174.700 0.034 0.000 1.082 207 T CA -0.806 61.314 62.100 0.033 0.000 1.009 207 T CB 1.383 70.264 68.868 0.022 0.000 1.234 207 T HN 0.600 nan 8.240 nan 0.000 0.526 208 N N 0.958 119.661 118.700 0.004 0.000 2.223 208 N HA -0.104 4.636 4.740 0.000 0.000 0.185 208 N C 2.166 177.702 175.510 0.043 0.000 1.016 208 N CA 1.692 54.744 53.050 0.003 0.000 0.863 208 N CB -0.555 37.920 38.487 -0.021 0.000 0.983 208 N HN 0.782 nan 8.380 nan 0.000 0.429 209 S N 0.133 115.859 115.700 0.043 0.000 2.383 209 S HA -0.037 4.433 4.470 0.000 0.000 0.227 209 S C 2.085 176.726 174.600 0.067 0.000 1.026 209 S CA 0.626 58.862 58.200 0.060 0.000 0.981 209 S CB -0.242 62.984 63.200 0.042 0.000 0.818 209 S HN 0.145 nan 8.310 nan 0.000 0.472 210 M N 1.323 120.958 119.600 0.059 0.000 2.099 210 M HA -0.007 4.473 4.480 0.000 0.000 0.262 210 M C 2.617 178.966 176.300 0.080 0.000 1.067 210 M CA 1.551 56.889 55.300 0.062 0.000 1.124 210 M CB -0.255 32.380 32.600 0.058 0.000 1.353 210 M HN 0.338 nan 8.290 nan 0.000 0.410 211 R N 0.260 120.815 120.500 0.092 0.000 2.094 211 R HA -0.213 4.127 4.340 0.000 0.000 0.239 211 R C 2.079 178.437 176.300 0.097 0.000 1.137 211 R CA 2.015 58.181 56.100 0.110 0.000 0.943 211 R CB -0.514 29.858 30.300 0.121 0.000 0.850 211 R HN 0.401 nan 8.270 nan 0.000 0.433 212 A N 1.004 123.877 122.820 0.088 0.000 1.927 212 A HA -0.225 4.095 4.320 0.000 0.000 0.220 212 A C 2.211 179.845 177.584 0.084 0.000 1.185 212 A CA 1.998 54.083 52.037 0.081 0.000 0.639 212 A CB -0.658 18.416 19.000 0.122 0.000 0.820 212 A HN 0.458 nan 8.150 nan 0.000 0.451 213 I N -1.335 119.293 120.570 0.097 0.000 2.353 213 I HA -0.180 3.990 4.170 0.000 0.000 0.248 213 I C 2.363 178.568 176.117 0.146 0.000 1.119 213 I CA 0.965 62.328 61.300 0.106 0.000 1.417 213 I CB -0.173 37.875 38.000 0.079 0.000 1.078 213 I HN 0.385 nan 8.210 nan 0.000 0.421 214 L N 0.375 121.683 121.223 0.142 0.000 2.093 214 L HA -0.104 4.236 4.340 0.000 0.000 0.208 214 L C 2.338 179.349 176.870 0.235 0.000 1.085 214 L CA 1.724 56.688 54.840 0.208 0.000 0.755 214 L CB -0.357 41.796 42.059 0.158 0.000 0.904 214 L HN -0.007 nan 8.230 nan 0.000 0.435 215 V N -0.591 119.408 119.914 0.142 0.000 2.427 215 V HA -0.265 3.855 4.120 0.000 0.000 0.248 215 V C 2.269 178.417 176.094 0.091 0.000 1.051 215 V CA 1.796 64.152 62.300 0.093 0.000 1.048 215 V CB -0.920 30.922 31.823 0.032 0.000 0.666 215 V HN 0.471 nan 8.190 nan 0.000 0.456 216 D N -0.922 119.539 120.400 0.103 0.000 2.123 216 D HA -0.263 4.377 4.640 0.000 0.000 0.196 216 D C 1.844 178.236 176.300 0.154 0.000 0.992 216 D CA 1.605 55.663 54.000 0.096 0.000 0.833 216 D CB -0.204 40.650 40.800 0.091 0.000 0.954 216 D HN 0.548 nan 8.370 nan 0.000 0.455 217 W N 0.858 122.180 121.300 0.035 0.000 2.355 217 W HA -0.130 4.530 4.660 0.000 0.000 0.309 217 W C 1.787 178.343 176.519 0.061 0.000 1.206 217 W CA 1.351 58.725 57.345 0.049 0.000 1.284 217 W CB -0.526 28.966 29.460 0.054 0.000 1.145 217 W HN 0.032 nan 8.180 nan 0.000 0.502 218 L N -0.195 121.040 121.223 0.019 0.000 2.042 218 L HA -0.278 4.062 4.340 0.000 0.000 0.210 218 L C 2.360 179.148 176.870 -0.137 0.000 1.076 218 L CA 1.357 56.098 54.840 -0.165 0.000 0.749 218 L CB -1.464 40.586 42.059 -0.014 0.000 0.893 218 L HN -0.150 nan 8.230 nan 0.000 0.432 219 V N -0.239 119.643 119.914 -0.053 0.000 2.380 219 V HA -0.303 3.817 4.120 0.000 0.000 0.251 219 V C 2.500 178.564 176.094 -0.049 0.000 1.063 219 V CA 1.856 64.140 62.300 -0.027 0.000 1.055 219 V CB -0.437 31.393 31.823 0.011 0.000 0.657 219 V HN 0.479 nan 8.190 nan 0.000 0.455 220 E N -0.364 119.782 120.200 -0.091 0.000 2.028 220 E HA -0.158 4.192 4.350 0.000 0.000 0.191 220 E C 2.303 178.798 176.600 -0.175 0.000 0.988 220 E CA 1.440 57.775 56.400 -0.109 0.000 0.799 220 E CB -0.235 29.412 29.700 -0.090 0.000 0.755 220 E HN 0.453 nan 8.360 nan 0.000 0.447 221 V N 1.205 120.925 119.914 -0.325 0.000 2.380 221 V HA -0.263 3.857 4.120 0.000 0.000 0.251 221 V C 2.393 178.449 176.094 -0.063 0.000 1.063 221 V CA 2.044 64.194 62.300 -0.249 0.000 1.055 221 V CB -1.110 30.429 31.823 -0.472 0.000 0.657 221 V HN 0.416 nan 8.190 nan 0.000 0.455 222 G N -0.643 108.115 108.800 -0.071 0.000 2.440 222 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 222 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 222 G C 1.517 176.424 174.900 0.012 0.000 1.154 222 G CA 0.858 45.960 45.100 0.003 0.000 0.767 222 G HN 0.499 nan 8.290 nan 0.000 0.552 223 E N 0.177 120.361 120.200 -0.026 0.000 2.086 223 E HA -0.019 4.331 4.350 0.000 0.000 0.190 223 E C 2.372 178.915 176.600 -0.095 0.000 0.975 223 E CA 0.834 57.214 56.400 -0.032 0.000 0.813 223 E CB -0.349 29.335 29.700 -0.026 0.000 0.768 223 E HN 0.422 nan 8.360 nan 0.000 0.457 224 E N 0.256 120.351 120.200 -0.176 0.000 2.171 224 E HA -0.190 4.160 4.350 0.000 0.000 0.197 224 E C 0.876 177.169 176.600 -0.511 0.000 0.997 224 E CA 1.318 57.495 56.400 -0.371 0.000 0.810 224 E CB -0.239 29.151 29.700 -0.517 0.000 0.738 224 E HN 0.369 nan 8.360 nan 0.000 0.467 225 Y N -0.325 119.920 120.300 -0.092 0.000 2.531 225 Y HA 0.345 4.895 4.550 -0.000 0.000 0.249 225 Y C -0.055 175.816 175.900 -0.049 0.000 1.168 225 Y CA -0.215 57.829 58.100 -0.092 0.000 1.226 225 Y CB 0.479 38.845 38.460 -0.157 0.000 1.177 225 Y HN -0.181 nan 8.280 nan 0.000 0.527 226 K N 1.011 121.442 120.400 0.053 0.000 3.244 226 K HA -0.191 4.129 4.320 0.000 0.000 0.270 226 K C -0.789 175.858 176.600 0.079 0.000 1.016 226 K CA 0.238 56.551 56.287 0.044 0.000 0.754 226 K CB -1.990 30.523 32.500 0.021 0.000 1.326 226 K HN 0.362 nan 8.250 nan 0.000 0.465 227 L N 0.937 122.215 121.223 0.091 0.000 2.421 227 L HA 0.195 4.535 4.340 0.000 0.000 0.263 227 L C 1.324 178.251 176.870 0.094 0.000 1.122 227 L CA -0.914 53.985 54.840 0.099 0.000 0.804 227 L CB 0.480 42.601 42.059 0.104 0.000 1.150 227 L HN 0.118 nan 8.230 nan 0.000 0.457 228 Q N 1.187 121.042 119.800 0.092 0.000 2.474 228 Q HA 0.023 4.363 4.340 0.000 0.000 0.256 228 Q C 0.622 176.681 176.000 0.098 0.000 1.048 228 Q CA 0.166 56.024 55.803 0.092 0.000 0.922 228 Q CB 0.431 29.215 28.738 0.077 0.000 1.288 228 Q HN 0.501 nan 8.270 nan 0.000 0.484 229 N N 1.169 119.934 118.700 0.110 0.000 2.354 229 N HA -0.152 4.588 4.740 0.000 0.000 0.179 229 N C 1.382 176.991 175.510 0.164 0.000 1.021 229 N CA 0.653 53.784 53.050 0.135 0.000 0.887 229 N CB 0.219 38.798 38.487 0.154 0.000 0.974 229 N HN 0.547 nan 8.380 nan 0.000 0.437 230 E N 1.268 121.524 120.200 0.093 0.000 2.160 230 E HA -0.123 4.227 4.350 0.000 0.000 0.195 230 E C 1.485 178.134 176.600 0.082 0.000 0.991 230 E CA 1.476 57.908 56.400 0.053 0.000 0.810 230 E CB -0.210 29.498 29.700 0.014 0.000 0.742 230 E HN 0.129 nan 8.360 nan 0.000 0.466 231 T N 1.409 116.010 114.554 0.079 0.000 2.665 231 T HA -0.198 4.152 4.350 0.000 0.000 0.268 231 T C 1.737 176.440 174.700 0.005 0.000 1.035 231 T CA 1.373 63.505 62.100 0.054 0.000 1.151 231 T CB -0.429 68.489 68.868 0.083 0.000 0.862 231 T HN 0.211 nan 8.240 nan 0.000 0.438 232 L N -0.149 121.096 121.223 0.036 0.000 1.989 232 L HA -0.230 4.110 4.340 0.000 0.000 0.211 232 L C 2.534 179.370 176.870 -0.057 0.000 1.071 232 L CA 2.027 56.860 54.840 -0.011 0.000 0.749 232 L CB -0.439 41.624 42.059 0.007 0.000 0.890 232 L HN 0.375 nan 8.230 nan 0.000 0.431 233 H N -0.359 118.666 119.070 -0.075 0.000 2.289 233 H HA -0.238 4.318 4.556 0.000 0.000 0.296 233 H C 2.240 177.462 175.328 -0.177 0.000 1.091 233 H CA 2.377 58.370 56.048 -0.092 0.000 1.274 233 H CB -0.291 29.432 29.762 -0.065 0.000 1.364 233 H HN 0.254 nan 8.280 nan 0.000 0.490 234 L N -0.347 120.805 121.223 -0.119 0.000 2.042 234 L HA -0.250 4.090 4.340 0.000 0.000 0.210 234 L C 2.757 179.110 176.870 -0.861 0.000 1.076 234 L CA 0.952 55.516 54.840 -0.460 0.000 0.749 234 L CB -0.580 41.203 42.059 -0.460 0.000 0.893 234 L HN 0.376 nan 8.230 nan 0.000 0.432 235 A N -0.192 122.312 122.820 -0.526 0.000 1.865 235 A HA -0.179 4.141 4.320 0.000 0.000 0.217 235 A C 2.312 179.751 177.584 -0.242 0.000 1.191 235 A CA 2.082 53.882 52.037 -0.395 0.000 0.623 235 A CB -0.945 17.960 19.000 -0.158 0.000 0.826 235 A HN 0.203 nan 8.150 nan 0.000 0.444 236 V N 1.335 121.152 119.914 -0.162 0.000 2.407 236 V HA -0.278 3.842 4.120 0.000 0.000 0.248 236 V C 2.495 178.573 176.094 -0.027 0.000 1.055 236 V CA 2.119 64.377 62.300 -0.069 0.000 1.049 236 V CB -1.078 30.693 31.823 -0.086 0.000 0.662 236 V HN 0.760 nan 8.190 nan 0.000 0.455 237 N N -0.266 118.392 118.700 -0.071 0.000 2.120 237 N HA -0.206 4.534 4.740 0.000 0.000 0.188 237 N C 1.973 177.579 175.510 0.160 0.000 1.024 237 N CA 1.633 54.705 53.050 0.036 0.000 0.852 237 N CB -0.144 38.362 38.487 0.032 0.000 1.003 237 N HN 0.477 nan 8.380 nan 0.000 0.424 238 Y N 1.535 121.822 120.300 -0.022 0.000 2.181 238 Y HA -0.043 4.507 4.550 -0.000 0.000 0.288 238 Y C 2.478 178.375 175.900 -0.005 0.000 1.146 238 Y CA 0.297 58.376 58.100 -0.035 0.000 1.164 238 Y CB -0.824 37.589 38.460 -0.078 0.000 0.982 238 Y HN 0.065 nan 8.280 nan 0.000 0.515 239 I N -0.245 120.410 120.570 0.141 0.000 2.252 239 I HA -0.264 3.906 4.170 0.000 0.000 0.245 239 I C 1.933 178.089 176.117 0.064 0.000 1.102 239 I CA 1.428 62.782 61.300 0.089 0.000 1.385 239 I CB -0.325 37.713 38.000 0.065 0.000 1.064 239 I HN 0.082 nan 8.210 nan 0.000 0.414 240 D N 0.815 121.253 120.400 0.064 0.000 2.144 240 D HA -0.128 4.512 4.640 0.000 0.000 0.200 240 D C 2.365 178.580 176.300 -0.142 0.000 0.978 240 D CA 1.171 55.175 54.000 0.006 0.000 0.833 240 D CB -0.102 40.806 40.800 0.180 0.000 0.961 240 D HN 0.265 nan 8.370 nan 0.000 0.470 241 R N -0.503 119.991 120.500 -0.011 0.000 2.090 241 R HA -0.038 4.302 4.340 0.000 0.000 0.228 241 R C 2.205 178.458 176.300 -0.078 0.000 1.110 241 R CA 0.491 56.571 56.100 -0.034 0.000 0.973 241 R CB -0.411 29.902 30.300 0.021 0.000 0.869 241 R HN 0.130 nan 8.270 nan 0.000 0.440 242 F N 1.276 121.138 119.950 -0.147 0.000 2.069 242 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 242 F C 1.648 177.322 175.800 -0.211 0.000 1.113 242 F CA 1.565 59.475 58.000 -0.149 0.000 1.214 242 F CB -0.073 38.861 39.000 -0.110 0.000 0.978 242 F HN -0.097 nan 8.300 nan 0.000 0.474 243 L N -0.737 120.389 121.223 -0.162 0.000 2.465 243 L HA -0.103 4.237 4.340 0.000 0.000 0.224 243 L C 2.126 178.647 176.870 -0.582 0.000 1.145 243 L CA 0.645 55.255 54.840 -0.383 0.000 0.834 243 L CB -0.611 41.176 42.059 -0.454 0.000 0.944 243 L HN 0.029 nan 8.230 nan 0.000 0.451 244 S N -1.050 114.330 115.700 -0.534 0.000 2.522 244 S HA -0.041 4.429 4.470 0.000 0.000 0.227 244 S C 1.782 176.270 174.600 -0.187 0.000 0.986 244 S CA 1.039 59.070 58.200 -0.281 0.000 0.929 244 S CB 0.113 63.228 63.200 -0.142 0.000 0.769 244 S HN 0.435 nan 8.310 nan 0.000 0.529 245 S N -0.024 115.516 115.700 -0.267 0.000 2.589 245 S HA 0.390 4.860 4.470 0.000 0.000 0.235 245 S C 0.164 174.581 174.600 -0.305 0.000 1.051 245 S CA -0.177 57.871 58.200 -0.253 0.000 0.978 245 S CB 0.492 63.537 63.200 -0.257 0.000 0.929 245 S HN 0.240 nan 8.310 nan 0.000 0.523 246 M N 2.270 121.630 119.600 -0.400 0.000 2.393 246 M HA 0.454 4.934 4.480 0.000 0.000 0.299 246 M C -0.721 175.465 176.300 -0.189 0.000 1.103 246 M CA -0.425 54.659 55.300 -0.361 0.000 0.910 246 M CB 1.760 33.963 32.600 -0.663 0.000 1.659 246 M HN 0.107 nan 8.290 nan 0.000 0.445 247 S N 1.666 117.306 115.700 -0.100 0.000 2.554 247 S HA 0.812 5.282 4.470 0.000 0.000 0.278 247 S C -0.289 174.315 174.600 0.006 0.000 1.242 247 S CA -0.714 57.468 58.200 -0.029 0.000 1.051 247 S CB 1.585 64.777 63.200 -0.014 0.000 0.986 247 S HN 0.515 nan 8.310 nan 0.000 0.502 248 V N 3.473 123.414 119.914 0.045 0.000 2.686 248 V HA 0.344 4.464 4.120 0.000 0.000 0.306 248 V C 0.048 176.178 176.094 0.060 0.000 1.065 248 V CA -0.907 61.436 62.300 0.071 0.000 0.894 248 V CB 1.706 33.602 31.823 0.123 0.000 1.004 248 V HN 0.915 nan 8.190 nan 0.000 0.424 249 L N 4.079 125.333 121.223 0.050 0.000 2.473 249 L HA 0.287 4.627 4.340 0.000 0.000 0.265 249 L C 2.048 178.948 176.870 0.050 0.000 1.243 249 L CA 0.051 54.918 54.840 0.044 0.000 0.822 249 L CB 0.327 42.409 42.059 0.038 0.000 1.101 249 L HN 0.837 nan 8.230 nan 0.000 0.507 250 R N 0.807 121.333 120.500 0.042 0.000 2.189 250 R HA -0.062 4.278 4.340 0.000 0.000 0.218 250 R C 1.366 177.693 176.300 0.046 0.000 1.074 250 R CA 1.320 57.445 56.100 0.041 0.000 0.991 250 R CB -0.363 29.955 30.300 0.031 0.000 0.883 250 R HN 0.840 nan 8.270 nan 0.000 0.457 251 G N 0.840 109.672 108.800 0.054 0.000 2.744 251 G HA2 -0.064 3.896 3.960 0.000 0.000 0.211 251 G HA3 -0.064 3.896 3.960 0.000 0.000 0.211 251 G C 1.108 176.111 174.900 0.173 0.000 1.143 251 G CA -0.047 45.100 45.100 0.079 0.000 0.788 251 G HN 0.154 nan 8.290 nan 0.000 0.534 252 K N -0.288 120.181 120.400 0.115 0.000 2.367 252 K HA 0.236 4.556 4.320 0.000 0.000 0.195 252 K C 1.967 178.573 176.600 0.011 0.000 1.060 252 K CA -0.341 55.984 56.287 0.063 0.000 1.022 252 K CB -0.063 32.450 32.500 0.022 0.000 0.894 252 K HN 0.281 nan 8.250 nan 0.000 0.540 253 L N 2.222 123.473 121.223 0.047 0.000 2.129 253 L HA -0.196 4.144 4.340 0.000 0.000 0.212 253 L C 2.308 179.188 176.870 0.017 0.000 1.087 253 L CA 1.916 56.779 54.840 0.038 0.000 0.757 253 L CB -0.273 41.820 42.059 0.057 0.000 0.896 253 L HN 0.233 nan 8.230 nan 0.000 0.434 254 Q N -1.482 118.340 119.800 0.036 0.000 2.187 254 Q HA -0.167 4.173 4.340 0.000 0.000 0.199 254 Q C 2.175 178.165 176.000 -0.018 0.000 0.957 254 Q CA 1.177 56.991 55.803 0.019 0.000 0.857 254 Q CB -0.119 28.606 28.738 -0.023 0.000 0.929 254 Q HN 0.516 nan 8.270 nan 0.000 0.453 255 L N 0.225 121.301 121.223 -0.245 0.000 2.042 255 L HA -0.163 4.177 4.340 0.000 0.000 0.210 255 L C 2.044 178.739 176.870 -0.292 0.000 1.076 255 L CA 1.507 56.006 54.840 -0.569 0.000 0.749 255 L CB -0.709 40.775 42.059 -0.957 0.000 0.893 255 L HN 0.072 nan 8.230 nan 0.000 0.432 256 V N 0.184 119.954 119.914 -0.241 0.000 2.233 256 V HA -0.256 3.864 4.120 0.000 0.000 0.247 256 V C 2.673 178.661 176.094 -0.177 0.000 1.050 256 V CA 1.947 64.064 62.300 -0.305 0.000 1.010 256 V CB -1.851 29.781 31.823 -0.318 0.000 0.637 256 V HN 0.607 nan 8.190 nan 0.000 0.444 257 G N -0.412 108.370 108.800 -0.031 0.000 2.505 257 G HA2 -0.305 3.655 3.960 0.000 0.000 0.220 257 G HA3 -0.305 3.655 3.960 0.000 0.000 0.220 257 G C 1.670 176.653 174.900 0.139 0.000 1.145 257 G CA 1.821 46.979 45.100 0.096 0.000 0.761 257 G HN 0.494 nan 8.290 nan 0.000 0.571 258 T N 1.507 116.164 114.554 0.173 0.000 2.746 258 T HA 0.056 4.406 4.350 0.000 0.000 0.267 258 T C 2.819 177.494 174.700 -0.042 0.000 1.039 258 T CA 1.513 63.738 62.100 0.207 0.000 1.142 258 T CB -0.375 68.644 68.868 0.251 0.000 0.866 258 T HN 0.405 nan 8.240 nan 0.000 0.444 259 A N 1.520 124.267 122.820 -0.122 0.000 1.902 259 A HA 0.150 4.470 4.320 0.000 0.000 0.217 259 A C 2.645 180.125 177.584 -0.174 0.000 1.181 259 A CA 1.808 53.724 52.037 -0.202 0.000 0.623 259 A CB -1.096 17.760 19.000 -0.240 0.000 0.818 259 A HN 0.506 nan 8.150 nan 0.000 0.443 260 A N -1.455 121.303 122.820 -0.103 0.000 1.972 260 A HA -0.090 4.230 4.320 0.000 0.000 0.219 260 A C 2.116 179.699 177.584 -0.002 0.000 1.169 260 A CA 2.157 54.203 52.037 0.016 0.000 0.635 260 A CB -0.424 18.600 19.000 0.041 0.000 0.810 260 A HN 0.480 nan 8.150 nan 0.000 0.446 261 M N -0.867 118.696 119.600 -0.061 0.000 2.200 261 M HA 0.017 4.497 4.480 0.000 0.000 0.265 261 M C 1.818 177.998 176.300 -0.200 0.000 1.066 261 M CA 1.128 56.411 55.300 -0.028 0.000 1.127 261 M CB -0.734 31.950 32.600 0.140 0.000 1.379 261 M HN 0.355 nan 8.290 nan 0.000 0.420 262 L N -0.171 120.696 121.223 -0.594 0.000 2.017 262 L HA -0.145 4.195 4.340 0.000 0.000 0.208 262 L C 2.067 178.771 176.870 -0.276 0.000 1.073 262 L CA 1.916 56.253 54.840 -0.838 0.000 0.745 262 L CB -0.986 40.541 42.059 -0.886 0.000 0.894 262 L HN 0.378 nan 8.230 nan 0.000 0.432 263 L N -0.595 120.551 121.223 -0.128 0.000 2.012 263 L HA -0.211 4.129 4.340 0.000 0.000 0.210 263 L C 2.669 179.664 176.870 0.209 0.000 1.073 263 L CA 1.360 56.217 54.840 0.029 0.000 0.748 263 L CB -0.926 41.139 42.059 0.011 0.000 0.891 263 L HN 0.397 nan 8.230 nan 0.000 0.431 264 A N -0.932 122.016 122.820 0.214 0.000 1.933 264 A HA -0.195 4.125 4.320 0.000 0.000 0.218 264 A C 2.497 180.197 177.584 0.193 0.000 1.175 264 A CA 2.121 54.258 52.037 0.166 0.000 0.628 264 A CB -0.575 18.375 19.000 -0.082 0.000 0.814 264 A HN 0.382 nan 8.150 nan 0.000 0.444 265 S N -0.487 115.295 115.700 0.136 0.000 2.368 265 S HA -0.112 4.358 4.470 0.000 0.000 0.224 265 S C 1.963 176.646 174.600 0.138 0.000 1.029 265 S CA 1.458 59.751 58.200 0.156 0.000 0.988 265 S CB -0.210 63.126 63.200 0.226 0.000 0.838 265 S HN 0.600 nan 8.310 nan 0.000 0.462 266 K N -0.134 120.335 120.400 0.115 0.000 2.147 266 K HA -0.061 4.259 4.320 0.000 0.000 0.205 266 K C 1.802 178.487 176.600 0.143 0.000 1.049 266 K CA 1.141 57.487 56.287 0.099 0.000 0.936 266 K CB -0.189 32.350 32.500 0.065 0.000 0.722 266 K HN 0.337 nan 8.250 nan 0.000 0.446 267 F N 1.475 121.455 119.950 0.050 0.000 2.118 267 F HA -0.106 4.421 4.527 0.000 0.000 0.293 267 F C 2.293 178.115 175.800 0.037 0.000 1.102 267 F CA 1.397 59.432 58.000 0.058 0.000 1.247 267 F CB 0.119 39.185 39.000 0.111 0.000 1.017 267 F HN -0.104 nan 8.300 nan 0.000 0.475 268 E N 0.240 120.567 120.200 0.212 0.000 2.140 268 E HA -0.011 4.339 4.350 0.000 0.000 0.191 268 E C 0.341 176.941 176.600 -0.000 0.000 0.973 268 E CA 0.363 56.812 56.400 0.081 0.000 0.829 268 E CB -0.133 29.679 29.700 0.187 0.000 0.781 268 E HN 0.243 nan 8.360 nan 0.000 0.466 269 E N 0.300 120.519 120.200 0.032 0.000 2.343 269 E HA 0.088 4.438 4.350 0.000 0.000 0.269 269 E C 1.242 177.802 176.600 -0.066 0.000 1.047 269 E CA -0.110 56.298 56.400 0.013 0.000 0.874 269 E CB 1.200 30.943 29.700 0.072 0.000 1.033 269 E HN 0.213 nan 8.360 nan 0.000 0.409 270 I N 0.807 121.301 120.570 -0.127 0.000 2.286 270 I HA -0.210 3.960 4.170 0.000 0.000 0.245 270 I C 0.329 176.153 176.117 -0.488 0.000 1.104 270 I CA 1.134 62.222 61.300 -0.354 0.000 1.397 270 I CB 0.042 37.777 38.000 -0.443 0.000 1.072 270 I HN 0.372 nan 8.210 nan 0.000 0.417 271 Y N 2.138 122.451 120.300 0.021 0.000 2.837 271 Y HA 0.355 4.904 4.550 -0.000 0.000 0.356 271 Y C -2.180 173.742 175.900 0.038 0.000 1.035 271 Y CA -3.141 54.974 58.100 0.024 0.000 1.165 271 Y CB -0.349 38.122 38.460 0.018 0.000 1.147 271 Y HN -0.007 nan 8.280 nan 0.000 0.628 272 P HA 0.130 nan 4.420 nan 0.000 0.269 272 P C -2.523 174.861 177.300 0.141 0.000 1.209 272 P CA -1.186 62.006 63.100 0.153 0.000 0.776 272 P CB 0.628 32.416 31.700 0.147 0.000 0.876 273 P HA 0.060 nan 4.420 nan 0.000 0.266 273 P C -0.029 177.342 177.300 0.119 0.000 1.193 273 P CA 0.363 63.414 63.100 -0.082 0.000 0.770 273 P CB 0.332 31.636 31.700 -0.660 0.000 0.836 274 E N 0.339 120.566 120.200 0.046 0.000 2.390 274 E HA 0.020 4.370 4.350 0.000 0.000 0.261 274 E C 1.171 177.895 176.600 0.206 0.000 1.076 274 E CA -0.584 55.877 56.400 0.103 0.000 0.905 274 E CB 0.398 30.128 29.700 0.050 0.000 0.984 274 E HN 0.095 nan 8.360 nan 0.000 0.427 275 V N 2.301 122.333 119.914 0.196 0.000 2.380 275 V HA -0.345 3.775 4.120 0.000 0.000 0.251 275 V C 2.028 178.259 176.094 0.228 0.000 1.063 275 V CA 2.401 64.839 62.300 0.229 0.000 1.055 275 V CB -0.810 31.072 31.823 0.098 0.000 0.657 275 V HN 0.852 nan 8.190 nan 0.000 0.455 276 A N 0.011 122.914 122.820 0.139 0.000 1.972 276 A HA -0.225 4.095 4.320 0.000 0.000 0.219 276 A C 2.186 179.849 177.584 0.132 0.000 1.169 276 A CA 1.788 53.898 52.037 0.121 0.000 0.635 276 A CB -0.348 18.695 19.000 0.072 0.000 0.810 276 A HN 0.701 nan 8.150 nan 0.000 0.446 277 E N -1.041 119.183 120.200 0.040 0.000 2.107 277 E HA -0.135 4.215 4.350 0.000 0.000 0.191 277 E C 1.666 178.241 176.600 -0.042 0.000 0.982 277 E CA 1.007 57.379 56.400 -0.047 0.000 0.809 277 E CB -0.397 29.100 29.700 -0.339 0.000 0.756 277 E HN 0.686 nan 8.360 nan 0.000 0.459 278 F N 1.362 121.298 119.950 -0.024 0.000 2.171 278 F HA -0.154 4.373 4.527 -0.000 0.000 0.300 278 F C 2.413 178.310 175.800 0.161 0.000 1.090 278 F CA 0.791 58.815 58.000 0.041 0.000 1.293 278 F CB -0.408 38.595 39.000 0.006 0.000 1.013 278 F HN -0.164 nan 8.300 nan 0.000 0.486 279 V N -1.097 119.016 119.914 0.332 0.000 2.626 279 V HA -0.294 3.826 4.120 0.000 0.000 0.252 279 V C 1.920 178.182 176.094 0.280 0.000 1.067 279 V CA 1.557 64.025 62.300 0.280 0.000 1.081 279 V CB -0.967 30.985 31.823 0.216 0.000 0.686 279 V HN 0.436 nan 8.190 nan 0.000 0.468 280 Y N 1.652 122.048 120.300 0.160 0.000 2.243 280 Y HA -0.124 4.426 4.550 0.000 0.000 0.293 280 Y C 2.203 178.218 175.900 0.192 0.000 1.124 280 Y CA 1.860 60.048 58.100 0.146 0.000 1.159 280 Y CB -0.109 38.422 38.460 0.118 0.000 1.008 280 Y HN 0.347 nan 8.280 nan 0.000 0.527 281 I N -1.036 119.672 120.570 0.231 0.000 2.830 281 I HA -0.090 4.080 4.170 0.000 0.000 0.263 281 I C 1.571 177.907 176.117 0.366 0.000 1.230 281 I CA 1.409 62.851 61.300 0.236 0.000 1.480 281 I CB -0.997 37.239 38.000 0.393 0.000 1.095 281 I HN 0.218 nan 8.210 nan 0.000 0.455 282 T N -2.397 112.357 114.554 0.334 0.000 3.252 282 T HA 0.049 4.399 4.350 0.000 0.000 0.250 282 T C 0.497 175.192 174.700 -0.008 0.000 1.123 282 T CA 0.006 62.221 62.100 0.192 0.000 1.006 282 T CB -0.744 68.306 68.868 0.305 0.000 0.992 282 T HN 0.328 nan 8.240 nan 0.000 0.547 283 D N 2.685 123.058 120.400 -0.045 0.000 2.704 283 D HA -0.147 4.493 4.640 0.000 0.000 0.232 283 D C -0.175 176.064 176.300 -0.101 0.000 1.183 283 D CA 1.139 55.053 54.000 -0.144 0.000 0.647 283 D CB -1.622 39.088 40.800 -0.150 0.000 1.013 283 D HN 0.593 nan 8.370 nan 0.000 0.415 284 D N -2.843 117.536 120.400 -0.035 0.000 3.018 284 D HA -0.264 4.376 4.640 0.000 0.000 0.224 284 D C 1.287 177.542 176.300 -0.075 0.000 1.185 284 D CA 1.524 55.520 54.000 -0.007 0.000 0.858 284 D CB -1.846 38.959 40.800 0.007 0.000 1.112 284 D HN 0.560 nan 8.370 nan 0.000 0.415 285 T N -2.295 112.153 114.554 -0.176 0.000 2.720 285 T HA -0.163 4.187 4.350 0.000 0.000 0.268 285 T C 0.902 175.352 174.700 -0.418 0.000 1.037 285 T CA 1.351 63.220 62.100 -0.384 0.000 1.144 285 T CB -0.160 68.342 68.868 -0.609 0.000 0.864 285 T HN 0.326 nan 8.240 nan 0.000 0.444 286 Y N 1.281 121.582 120.300 0.001 0.000 2.549 286 Y HA 0.517 5.067 4.550 0.000 0.000 0.339 286 Y C 0.839 176.757 175.900 0.029 0.000 1.053 286 Y CA -1.841 56.266 58.100 0.012 0.000 1.105 286 Y CB 0.878 39.346 38.460 0.013 0.000 1.258 286 Y HN -0.006 nan 8.280 nan 0.000 0.478 287 T N -2.423 112.254 114.554 0.204 0.000 2.849 287 T HA 0.213 4.563 4.350 0.000 0.000 0.284 287 T C 1.091 175.863 174.700 0.121 0.000 1.004 287 T CA -0.769 61.409 62.100 0.130 0.000 1.021 287 T CB 1.274 70.197 68.868 0.092 0.000 1.013 287 T HN 0.782 nan 8.240 nan 0.000 0.527 288 K N 0.571 121.032 120.400 0.100 0.000 2.063 288 K HA -0.169 4.151 4.320 0.000 0.000 0.208 288 K C 2.186 178.821 176.600 0.057 0.000 1.048 288 K CA 1.516 57.856 56.287 0.087 0.000 0.928 288 K CB -0.213 32.334 32.500 0.080 0.000 0.713 288 K HN 0.586 nan 8.250 nan 0.000 0.442 289 K N 1.044 121.474 120.400 0.051 0.000 2.103 289 K HA -0.171 4.149 4.320 0.000 0.000 0.207 289 K C 1.975 178.589 176.600 0.023 0.000 1.048 289 K CA 1.779 58.087 56.287 0.036 0.000 0.930 289 K CB -0.078 32.444 32.500 0.037 0.000 0.716 289 K HN 0.301 nan 8.250 nan 0.000 0.444 290 Q N -0.549 119.268 119.800 0.028 0.000 2.084 290 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 290 Q C 2.040 178.006 176.000 -0.058 0.000 0.978 290 Q CA 1.607 57.404 55.803 -0.009 0.000 0.844 290 Q CB -0.030 28.712 28.738 0.007 0.000 0.898 290 Q HN 0.118 nan 8.270 nan 0.000 0.426 291 V N 0.733 120.626 119.914 -0.034 0.000 2.237 291 V HA -0.263 3.857 4.120 0.000 0.000 0.245 291 V C 2.142 178.198 176.094 -0.063 0.000 1.046 291 V CA 1.355 63.618 62.300 -0.061 0.000 1.007 291 V CB -0.521 31.302 31.823 0.001 0.000 0.638 291 V HN 0.315 nan 8.190 nan 0.000 0.445 292 L N -0.172 121.035 121.223 -0.027 0.000 2.051 292 L HA -0.198 4.142 4.340 0.000 0.000 0.214 292 L C 2.551 179.415 176.870 -0.010 0.000 1.076 292 L CA 1.929 56.756 54.840 -0.022 0.000 0.758 292 L CB -1.157 40.903 42.059 -0.000 0.000 0.890 292 L HN 0.289 nan 8.230 nan 0.000 0.433 293 R N -1.994 118.504 120.500 -0.003 0.000 2.115 293 R HA -0.128 4.212 4.340 0.000 0.000 0.226 293 R C 2.090 178.381 176.300 -0.016 0.000 1.100 293 R CA 1.102 57.211 56.100 0.014 0.000 0.980 293 R CB -0.254 30.051 30.300 0.010 0.000 0.875 293 R HN 0.228 nan 8.270 nan 0.000 0.445 294 M N 1.143 120.698 119.600 -0.075 0.000 2.200 294 M HA -0.118 4.362 4.480 0.000 0.000 0.265 294 M C 1.902 178.118 176.300 -0.140 0.000 1.066 294 M CA 1.630 56.849 55.300 -0.134 0.000 1.127 294 M CB -0.121 32.349 32.600 -0.216 0.000 1.379 294 M HN 0.032 nan 8.290 nan 0.000 0.420 295 E N -1.267 118.865 120.200 -0.114 0.000 2.085 295 E HA -0.302 4.048 4.350 0.000 0.000 0.194 295 E C 2.056 178.620 176.600 -0.060 0.000 0.994 295 E CA 1.667 57.994 56.400 -0.121 0.000 0.801 295 E CB -0.402 29.229 29.700 -0.115 0.000 0.743 295 E HN 0.809 nan 8.360 nan 0.000 0.453 296 H N -0.594 118.403 119.070 -0.121 0.000 2.395 296 H HA -0.092 4.464 4.556 -0.000 0.000 0.299 296 H C 2.333 177.606 175.328 -0.092 0.000 1.070 296 H CA 0.798 56.783 56.048 -0.104 0.000 1.356 296 H CB 0.237 29.971 29.762 -0.047 0.000 1.401 296 H HN 0.204 nan 8.280 nan 0.000 0.524 297 L N 0.672 121.886 121.223 -0.015 0.000 2.083 297 L HA -0.129 4.211 4.340 0.000 0.000 0.209 297 L C 2.177 179.085 176.870 0.063 0.000 1.083 297 L CA 1.097 55.927 54.840 -0.016 0.000 0.752 297 L CB -0.544 41.539 42.059 0.039 0.000 0.899 297 L HN 0.131 nan 8.230 nan 0.000 0.433 298 V N -0.543 119.359 119.914 -0.020 0.000 2.427 298 V HA -0.275 3.845 4.120 0.000 0.000 0.248 298 V C 2.543 178.573 176.094 -0.108 0.000 1.051 298 V CA 1.801 64.082 62.300 -0.031 0.000 1.048 298 V CB -0.472 31.201 31.823 -0.251 0.000 0.666 298 V HN 0.420 nan 8.190 nan 0.000 0.456 299 L N -0.566 120.523 121.223 -0.223 0.000 2.046 299 L HA -0.217 4.123 4.340 0.000 0.000 0.208 299 L C 2.571 179.268 176.870 -0.289 0.000 1.077 299 L CA 1.758 56.322 54.840 -0.459 0.000 0.747 299 L CB -0.465 41.167 42.059 -0.712 0.000 0.896 299 L HN 0.262 nan 8.230 nan 0.000 0.432 300 K N -0.758 119.573 120.400 -0.115 0.000 2.097 300 K HA -0.125 4.195 4.320 0.000 0.000 0.205 300 K C 1.959 178.538 176.600 -0.035 0.000 1.050 300 K CA 0.989 57.253 56.287 -0.039 0.000 0.938 300 K CB -0.168 32.285 32.500 -0.079 0.000 0.718 300 K HN 0.048 nan 8.250 nan 0.000 0.442 301 V N 1.290 121.186 119.914 -0.030 0.000 2.515 301 V HA -0.156 3.964 4.120 0.000 0.000 0.250 301 V C 1.646 177.706 176.094 -0.057 0.000 1.058 301 V CA 1.461 63.728 62.300 -0.055 0.000 1.064 301 V CB -0.283 31.506 31.823 -0.056 0.000 0.675 301 V HN 0.281 nan 8.190 nan 0.000 0.461 302 L N 0.353 121.536 121.223 -0.066 0.000 2.628 302 L HA 0.132 4.472 4.340 0.000 0.000 0.229 302 L C 1.244 178.084 176.870 -0.051 0.000 1.137 302 L CA 0.605 55.393 54.840 -0.088 0.000 0.909 302 L CB -0.884 41.068 42.059 -0.179 0.000 1.137 302 L HN 0.549 nan 8.230 nan 0.000 0.470 303 T N -3.229 111.322 114.554 -0.006 0.000 3.760 303 T HA -0.340 4.010 4.350 0.000 0.000 0.366 303 T C 0.469 175.304 174.700 0.225 0.000 0.761 303 T CA 0.793 62.956 62.100 0.105 0.000 1.887 303 T CB -2.610 66.299 68.868 0.069 0.000 1.811 303 T HN 0.391 nan 8.240 nan 0.000 0.749 304 F N -0.890 119.019 119.950 -0.068 0.000 2.914 304 F HA -0.175 4.352 4.527 0.000 0.000 0.304 304 F C 0.641 176.378 175.800 -0.104 0.000 0.712 304 F CA 1.155 59.106 58.000 -0.082 0.000 1.211 304 F CB -1.419 37.561 39.000 -0.033 0.000 1.515 304 F HN 0.506 nan 8.300 nan 0.000 0.350 305 D N 2.334 122.738 120.400 0.008 0.000 2.455 305 D HA 0.208 4.848 4.640 0.000 0.000 0.234 305 D C 1.267 177.477 176.300 -0.149 0.000 1.224 305 D CA 0.104 54.087 54.000 -0.028 0.000 0.999 305 D CB 0.318 41.109 40.800 -0.015 0.000 1.072 305 D HN 0.376 nan 8.370 nan 0.000 0.514 306 L N 0.420 121.528 121.223 -0.191 0.000 2.638 306 L HA 0.160 4.500 4.340 0.000 0.000 0.232 306 L C 1.411 178.011 176.870 -0.450 0.000 1.099 306 L CA 0.073 54.667 54.840 -0.410 0.000 0.883 306 L CB 0.301 42.014 42.059 -0.576 0.000 1.136 306 L HN 0.153 nan 8.230 nan 0.000 0.492 307 A N 1.446 124.121 122.820 -0.242 0.000 3.118 307 A HA 0.557 4.877 4.320 0.000 0.000 0.256 307 A C 0.791 178.361 177.584 -0.024 0.000 1.667 307 A CA -0.182 51.786 52.037 -0.116 0.000 1.338 307 A CB -0.677 18.437 19.000 0.190 0.000 1.127 307 A HN 0.211 nan 8.150 nan 0.000 0.634 308 A N 1.852 124.650 122.820 -0.037 0.000 2.388 308 A HA 0.614 4.934 4.320 0.000 0.000 0.257 308 A C -2.504 175.075 177.584 -0.009 0.000 1.095 308 A CA -1.310 50.730 52.037 0.004 0.000 0.791 308 A CB -0.093 18.939 19.000 0.054 0.000 1.029 308 A HN 0.434 nan 8.150 nan 0.000 0.489 309 P HA 0.333 nan 4.420 nan 0.000 0.275 309 P C -0.082 177.228 177.300 0.017 0.000 1.227 309 P CA 0.065 63.140 63.100 -0.041 0.000 0.781 309 P CB 1.092 32.798 31.700 0.010 0.000 0.906 310 T N -1.888 112.644 114.554 -0.036 0.000 2.926 310 T HA 0.301 4.651 4.350 0.000 0.000 0.289 310 T C 1.021 175.716 174.700 -0.010 0.000 1.054 310 T CA -0.730 61.365 62.100 -0.008 0.000 1.015 310 T CB 0.595 69.386 68.868 -0.128 0.000 1.167 310 T HN -0.038 nan 8.240 nan 0.000 0.526 311 V N 1.490 121.409 119.914 0.008 0.000 2.332 311 V HA -0.165 3.955 4.120 0.000 0.000 0.248 311 V C 2.760 178.717 176.094 -0.228 0.000 1.055 311 V CA 2.556 64.854 62.300 -0.003 0.000 1.038 311 V CB -1.200 30.708 31.823 0.142 0.000 0.651 311 V HN 1.029 nan 8.190 nan 0.000 0.450 312 N N -0.528 117.797 118.700 -0.625 0.000 2.364 312 N HA -0.201 4.539 4.740 0.000 0.000 0.183 312 N C 1.852 177.129 175.510 -0.389 0.000 1.022 312 N CA 1.331 54.064 53.050 -0.529 0.000 0.883 312 N CB -0.065 38.020 38.487 -0.669 0.000 0.965 312 N HN 0.563 nan 8.380 nan 0.000 0.438 313 Q N -1.136 118.444 119.800 -0.367 0.000 2.049 313 Q HA -0.058 4.282 4.340 0.000 0.000 0.198 313 Q C 1.386 177.067 176.000 -0.532 0.000 0.971 313 Q CA 1.394 56.949 55.803 -0.413 0.000 0.833 313 Q CB -0.101 28.365 28.738 -0.453 0.000 0.896 313 Q HN 0.415 nan 8.270 nan 0.000 0.434 314 F N 0.579 120.268 119.950 -0.435 0.000 2.134 314 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 314 F C 2.040 177.175 175.800 -1.107 0.000 1.097 314 F CA 0.995 58.582 58.000 -0.688 0.000 1.264 314 F CB -0.344 38.312 39.000 -0.572 0.000 1.001 314 F HN 0.052 nan 8.300 nan 0.000 0.479 315 L N -0.876 119.949 121.223 -0.663 0.000 1.989 315 L HA -0.290 4.050 4.340 0.000 0.000 0.211 315 L C 2.484 178.695 176.870 -1.099 0.000 1.071 315 L CA 1.898 56.243 54.840 -0.825 0.000 0.749 315 L CB -1.354 40.341 42.059 -0.608 0.000 0.890 315 L HN 0.116 nan 8.230 nan 0.000 0.431 316 T N -0.844 113.237 114.554 -0.788 0.000 2.649 316 T HA -0.323 4.027 4.350 0.000 0.000 0.268 316 T C 1.908 176.348 174.700 -0.433 0.000 1.036 316 T CA 1.777 63.535 62.100 -0.570 0.000 1.157 316 T CB -0.169 68.512 68.868 -0.312 0.000 0.861 316 T HN 0.385 nan 8.240 nan 0.000 0.445 317 Q N -0.970 118.579 119.800 -0.419 0.000 2.083 317 Q HA -0.071 4.269 4.340 0.000 0.000 0.198 317 Q C 2.204 178.111 176.000 -0.156 0.000 0.969 317 Q CA 1.102 56.765 55.803 -0.233 0.000 0.838 317 Q CB -0.154 28.480 28.738 -0.175 0.000 0.900 317 Q HN 0.594 nan 8.270 nan 0.000 0.436 318 Y N -0.427 119.632 120.300 -0.402 0.000 2.207 318 Y HA -0.209 4.341 4.550 0.000 0.000 0.287 318 Y C 2.032 177.667 175.900 -0.442 0.000 1.156 318 Y CA 0.413 58.167 58.100 -0.576 0.000 1.182 318 Y CB -0.703 37.250 38.460 -0.844 0.000 0.979 318 Y HN 0.111 nan 8.280 nan 0.000 0.521 319 F N -0.405 119.411 119.950 -0.223 0.000 2.161 319 F HA -0.212 4.315 4.527 -0.000 0.000 0.300 319 F C 2.303 178.158 175.800 0.092 0.000 1.089 319 F CA 0.442 58.407 58.000 -0.058 0.000 1.282 319 F CB -1.531 37.462 39.000 -0.013 0.000 1.010 319 F HN 0.046 nan 8.300 nan 0.000 0.485 320 L N -0.569 120.832 121.223 0.296 0.000 2.064 320 L HA -0.308 4.032 4.340 0.000 0.000 0.216 320 L C 2.125 179.233 176.870 0.396 0.000 1.077 320 L CA 1.813 56.846 54.840 0.321 0.000 0.766 320 L CB -1.039 41.222 42.059 0.336 0.000 0.890 320 L HN 0.331 nan 8.230 nan 0.000 0.435 321 H N -0.668 118.508 119.070 0.176 0.000 2.556 321 H HA 0.036 4.592 4.556 0.000 0.000 0.268 321 H C 0.359 175.803 175.328 0.194 0.000 0.996 321 H CA -0.394 55.750 56.048 0.160 0.000 1.157 321 H CB 0.009 29.850 29.762 0.132 0.000 1.355 321 H HN 0.510 nan 8.280 nan 0.000 0.597 322 Q N 1.778 121.786 119.800 0.347 0.000 2.323 322 Q HA 0.018 4.358 4.340 0.000 0.000 0.257 322 Q C 0.772 176.864 176.000 0.153 0.000 1.022 322 Q CA -0.316 55.641 55.803 0.255 0.000 0.919 322 Q CB 0.977 29.851 28.738 0.227 0.000 1.220 322 Q HN 0.456 nan 8.270 nan 0.000 0.427 323 Q N 1.717 121.583 119.800 0.110 0.000 2.311 323 Q HA -0.035 4.305 4.340 0.000 0.000 0.203 323 Q C -0.894 175.137 176.000 0.052 0.000 0.954 323 Q CA 0.758 56.601 55.803 0.067 0.000 0.885 323 Q CB -0.439 28.326 28.738 0.044 0.000 0.963 323 Q HN 0.604 nan 8.270 nan 0.000 0.471 324 P HA 0.341 nan 4.420 nan 0.000 0.269 324 P C -0.772 176.543 177.300 0.025 0.000 1.478 324 P CA -0.151 62.967 63.100 0.031 0.000 1.045 324 P CB 0.372 32.085 31.700 0.022 0.000 1.512 325 A N 1.495 124.340 122.820 0.041 0.000 1.759 325 A HA -0.244 4.076 4.320 0.000 0.000 0.237 325 A C 0.328 177.892 177.584 -0.034 0.000 1.234 325 A CA 0.479 52.527 52.037 0.019 0.000 0.741 325 A CB -2.076 16.938 19.000 0.024 0.000 1.184 325 A HN 0.531 nan 8.150 nan 0.000 0.272 326 N N 2.059 120.724 118.700 -0.057 0.000 2.558 326 N HA 0.202 4.942 4.740 0.000 0.000 0.233 326 N C 1.360 176.755 175.510 -0.193 0.000 1.038 326 N CA 0.070 53.061 53.050 -0.098 0.000 0.934 326 N CB 0.457 38.914 38.487 -0.051 0.000 1.175 326 N HN 0.962 nan 8.380 nan 0.000 0.512 327 C N 3.353 122.518 119.300 -0.226 0.000 2.409 327 C HA -0.001 4.459 4.460 0.000 0.000 0.288 327 C C 1.976 176.739 174.990 -0.379 0.000 1.395 327 C CA 0.274 59.093 59.018 -0.332 0.000 1.792 327 C CB -0.617 26.861 27.740 -0.437 0.000 1.847 327 C HN 0.661 nan 8.230 nan 0.000 0.534 328 K N 0.884 121.121 120.400 -0.271 0.000 2.044 328 K HA 0.024 4.344 4.320 0.000 0.000 0.204 328 K C 2.175 178.747 176.600 -0.047 0.000 1.049 328 K CA 1.210 57.407 56.287 -0.149 0.000 0.945 328 K CB -0.328 32.121 32.500 -0.086 0.000 0.724 328 K HN 0.416 nan 8.250 nan 0.000 0.440 329 V N 2.209 122.097 119.914 -0.044 0.000 2.626 329 V HA -0.196 3.924 4.120 0.000 0.000 0.252 329 V C 2.027 178.139 176.094 0.031 0.000 1.067 329 V CA 1.592 63.916 62.300 0.041 0.000 1.081 329 V CB -0.348 31.524 31.823 0.081 0.000 0.686 329 V HN 0.315 nan 8.190 nan 0.000 0.468 330 E N -0.121 119.955 120.200 -0.206 0.000 2.001 330 E HA -0.187 4.163 4.350 0.000 0.000 0.195 330 E C 2.416 179.088 176.600 0.121 0.000 1.002 330 E CA 1.559 57.722 56.400 -0.396 0.000 0.819 330 E CB -0.339 28.981 29.700 -0.634 0.000 0.769 330 E HN 0.439 nan 8.360 nan 0.000 0.454 331 S N 0.891 116.677 115.700 0.143 0.000 2.423 331 S HA -0.190 4.280 4.470 0.000 0.000 0.238 331 S C 1.818 176.600 174.600 0.303 0.000 1.028 331 S CA 0.865 59.253 58.200 0.313 0.000 1.000 331 S CB -0.192 63.219 63.200 0.353 0.000 0.797 331 S HN 0.138 nan 8.310 nan 0.000 0.487 332 L N 1.224 122.586 121.223 0.232 0.000 2.102 332 L HA 0.247 4.587 4.340 0.000 0.000 0.202 332 L C 2.301 179.335 176.870 0.272 0.000 1.076 332 L CA 1.710 56.705 54.840 0.257 0.000 0.761 332 L CB -1.037 41.145 42.059 0.205 0.000 0.921 332 L HN 0.194 nan 8.230 nan 0.000 0.444 333 A N -0.787 122.203 122.820 0.283 0.000 1.972 333 A HA -0.245 4.075 4.320 0.000 0.000 0.219 333 A C 2.256 179.940 177.584 0.166 0.000 1.169 333 A CA 2.031 54.219 52.037 0.251 0.000 0.635 333 A CB -0.648 18.620 19.000 0.446 0.000 0.810 333 A HN 0.511 nan 8.150 nan 0.000 0.446 334 M N -0.445 119.305 119.600 0.250 0.000 2.082 334 M HA -0.158 4.322 4.480 0.000 0.000 0.258 334 M C 1.924 178.218 176.300 -0.011 0.000 1.071 334 M CA 2.399 57.820 55.300 0.202 0.000 1.103 334 M CB -0.747 32.067 32.600 0.357 0.000 1.307 334 M HN 0.651 nan 8.290 nan 0.000 0.409 335 F N -1.978 117.624 119.950 -0.581 0.000 2.512 335 F HA 0.119 4.646 4.527 -0.000 0.000 0.296 335 F C 1.467 176.966 175.800 -0.502 0.000 1.110 335 F CA 0.322 57.747 58.000 -0.958 0.000 1.446 335 F CB -0.519 37.401 39.000 -1.800 0.000 1.092 335 F HN 0.043 nan 8.300 nan 0.000 0.554 336 L N 1.392 122.081 121.223 -0.889 0.000 2.012 336 L HA -0.110 4.230 4.340 0.000 0.000 0.210 336 L C 2.911 179.465 176.870 -0.526 0.000 1.073 336 L CA 1.557 55.859 54.840 -0.897 0.000 0.748 336 L CB -1.485 40.242 42.059 -0.553 0.000 0.891 336 L HN 0.450 nan 8.230 nan 0.000 0.431 337 G N -0.648 107.987 108.800 -0.275 0.000 2.459 337 G HA2 -0.308 3.652 3.960 0.000 0.000 0.217 337 G HA3 -0.308 3.652 3.960 0.000 0.000 0.217 337 G C 1.434 176.224 174.900 -0.183 0.000 1.183 337 G CA 0.747 45.764 45.100 -0.139 0.000 0.776 337 G HN 0.395 nan 8.290 nan 0.000 0.552 338 E N -0.243 119.850 120.200 -0.179 0.000 2.267 338 E HA -0.026 4.324 4.350 0.000 0.000 0.197 338 E C 2.453 178.867 176.600 -0.309 0.000 0.998 338 E CA 0.232 56.505 56.400 -0.213 0.000 0.830 338 E CB -0.150 29.496 29.700 -0.089 0.000 0.751 338 E HN 0.439 nan 8.360 nan 0.000 0.491 339 L N 0.316 121.279 121.223 -0.433 0.000 2.217 339 L HA -0.126 4.214 4.340 0.000 0.000 0.211 339 L C 2.427 179.021 176.870 -0.461 0.000 1.107 339 L CA 1.160 55.727 54.840 -0.456 0.000 0.783 339 L CB -0.210 41.489 42.059 -0.599 0.000 0.919 339 L HN 0.223 nan 8.230 nan 0.000 0.442 340 S N -0.493 114.873 115.700 -0.557 0.000 2.461 340 S HA -0.056 4.414 4.470 0.000 0.000 0.228 340 S C 1.845 176.262 174.600 -0.304 0.000 1.005 340 S CA 0.303 58.083 58.200 -0.700 0.000 0.942 340 S CB -0.457 62.199 63.200 -0.907 0.000 0.776 340 S HN 0.354 nan 8.310 nan 0.000 0.514 341 L N 0.991 122.058 121.223 -0.260 0.000 2.129 341 L HA -0.103 4.237 4.340 0.000 0.000 0.212 341 L C 2.292 179.105 176.870 -0.094 0.000 1.087 341 L CA 0.933 55.669 54.840 -0.173 0.000 0.757 341 L CB -0.853 41.065 42.059 -0.236 0.000 0.896 341 L HN 0.314 nan 8.230 nan 0.000 0.434 342 I N -0.861 119.633 120.570 -0.126 0.000 2.439 342 I HA -0.108 4.062 4.170 0.000 0.000 0.251 342 I C 0.469 176.591 176.117 0.009 0.000 1.139 342 I CA 1.189 62.438 61.300 -0.085 0.000 1.438 342 I CB -0.573 37.300 38.000 -0.211 0.000 1.085 342 I HN 0.219 nan 8.210 nan 0.000 0.427 343 D N 1.402 121.844 120.400 0.070 0.000 2.462 343 D HA 0.361 5.001 4.640 0.000 0.000 0.249 343 D C 1.244 177.650 176.300 0.177 0.000 1.117 343 D CA 0.026 54.126 54.000 0.167 0.000 0.900 343 D CB 1.960 42.915 40.800 0.259 0.000 1.039 343 D HN -0.020 nan 8.370 nan 0.000 0.516 344 A N 2.556 125.426 122.820 0.084 0.000 1.929 344 A HA -0.225 4.095 4.320 0.000 0.000 0.221 344 A C 1.107 178.695 177.584 0.006 0.000 1.211 344 A CA 1.502 53.550 52.037 0.018 0.000 0.657 344 A CB -0.086 18.859 19.000 -0.092 0.000 0.827 344 A HN 0.440 nan 8.150 nan 0.000 0.462 345 D N -1.665 118.736 120.400 0.002 0.000 2.317 345 D HA 0.429 5.069 4.640 0.000 0.000 0.234 345 D C -2.023 174.269 176.300 -0.014 0.000 1.112 345 D CA -2.202 51.774 54.000 -0.040 0.000 0.840 345 D CB 1.492 42.263 40.800 -0.048 0.000 1.078 345 D HN 0.076 nan 8.370 nan 0.000 0.486 346 P HA 0.055 nan 4.420 nan 0.000 0.259 346 P C 0.802 177.969 177.300 -0.223 0.000 1.233 346 P CA 0.153 63.101 63.100 -0.253 0.000 0.827 346 P CB 0.138 31.640 31.700 -0.330 0.000 1.154 347 Y N -0.226 120.139 120.300 0.108 0.000 2.465 347 Y HA -0.125 4.425 4.550 -0.000 0.000 0.289 347 Y C 2.053 178.000 175.900 0.078 0.000 1.150 347 Y CA 0.400 58.604 58.100 0.173 0.000 1.293 347 Y CB -1.237 37.289 38.460 0.111 0.000 0.977 347 Y HN -0.116 nan 8.280 nan 0.000 0.556 348 L N 1.047 122.332 121.223 0.104 0.000 2.349 348 L HA -0.202 4.138 4.340 0.000 0.000 0.220 348 L C 2.223 179.074 176.870 -0.031 0.000 1.130 348 L CA 1.673 56.541 54.840 0.046 0.000 0.791 348 L CB -0.778 41.276 42.059 -0.007 0.000 0.918 348 L HN 0.389 nan 8.230 nan 0.000 0.444 349 K N -2.691 117.610 120.400 -0.165 0.000 2.323 349 K HA -0.058 4.262 4.320 0.000 0.000 0.197 349 K C -0.007 176.375 176.600 -0.364 0.000 1.043 349 K CA 0.030 56.130 56.287 -0.311 0.000 0.997 349 K CB -0.184 32.037 32.500 -0.465 0.000 0.807 349 K HN 0.045 nan 8.250 nan 0.000 0.497 350 Y N 2.018 122.304 120.300 -0.023 0.000 2.301 350 Y HA 0.263 4.813 4.550 -0.000 0.000 0.325 350 Y C 0.622 176.514 175.900 -0.013 0.000 1.203 350 Y CA -1.062 57.020 58.100 -0.030 0.000 1.255 350 Y CB 0.708 39.163 38.460 -0.009 0.000 1.232 350 Y HN -0.127 nan 8.280 nan 0.000 0.501 351 L N 4.583 125.868 121.223 0.104 0.000 2.453 351 L HA 0.146 4.486 4.340 0.000 0.000 0.261 351 L C -1.367 175.522 176.870 0.032 0.000 1.179 351 L CA -1.687 53.181 54.840 0.046 0.000 0.813 351 L CB 0.675 42.736 42.059 0.003 0.000 1.110 351 L HN 0.465 nan 8.230 nan 0.000 0.466 352 P HA -0.175 nan 4.420 nan 0.000 0.216 352 P C 1.478 178.714 177.300 -0.106 0.000 1.150 352 P CA 1.401 64.529 63.100 0.047 0.000 0.843 352 P CB 0.159 31.956 31.700 0.162 0.000 0.787 353 S N -1.661 113.787 115.700 -0.421 0.000 2.387 353 S HA -0.079 4.391 4.470 0.000 0.000 0.226 353 S C 1.984 176.468 174.600 -0.194 0.000 1.026 353 S CA 0.996 58.711 58.200 -0.810 0.000 0.972 353 S CB -1.611 60.842 63.200 -1.244 0.000 0.814 353 S HN -0.063 nan 8.310 nan 0.000 0.477 354 V N 2.784 122.566 119.914 -0.219 0.000 2.216 354 V HA -0.139 3.981 4.120 0.000 0.000 0.243 354 V C 2.474 178.452 176.094 -0.194 0.000 1.044 354 V CA 1.918 64.018 62.300 -0.333 0.000 0.995 354 V CB -0.831 30.814 31.823 -0.296 0.000 0.633 354 V HN 0.464 nan 8.190 nan 0.000 0.446 355 I N 0.466 120.973 120.570 -0.105 0.000 2.161 355 I HA -0.414 3.756 4.170 0.000 0.000 0.246 355 I C 2.596 178.696 176.117 -0.029 0.000 1.048 355 I CA 2.161 63.421 61.300 -0.068 0.000 1.314 355 I CB -0.728 37.281 38.000 0.015 0.000 1.014 355 I HN 0.406 nan 8.210 nan 0.000 0.418 356 A N 0.711 123.555 122.820 0.039 0.000 1.930 356 A HA -0.086 4.234 4.320 0.000 0.000 0.217 356 A C 2.431 180.226 177.584 0.351 0.000 1.175 356 A CA 1.751 53.889 52.037 0.169 0.000 0.627 356 A CB -1.301 17.773 19.000 0.125 0.000 0.815 356 A HN 0.502 nan 8.150 nan 0.000 0.443 357 G N -0.062 108.866 108.800 0.213 0.000 2.491 357 G HA2 -0.019 3.941 3.960 0.000 0.000 0.218 357 G HA3 -0.019 3.941 3.960 0.000 0.000 0.218 357 G C 1.579 176.316 174.900 -0.271 0.000 1.180 357 G CA 1.892 46.850 45.100 -0.236 0.000 0.774 357 G HN 0.816 nan 8.290 nan 0.000 0.562 358 A N 0.700 123.394 122.820 -0.210 0.000 2.918 358 A HA 0.304 4.624 4.320 0.000 0.000 0.167 358 A C 2.772 180.398 177.584 0.070 0.000 1.069 358 A CA 2.535 54.503 52.037 -0.115 0.000 0.981 358 A CB -1.348 17.566 19.000 -0.144 0.000 0.875 358 A HN 1.626 nan 8.150 nan 0.000 0.559 359 A N -1.930 120.920 122.820 0.051 0.000 1.318 359 A HA -0.387 3.933 4.320 0.000 0.000 0.373 359 A C 1.943 179.700 177.584 0.289 0.000 4.836 359 A CA 3.122 55.224 52.037 0.109 0.000 0.972 359 A CB -1.795 17.263 19.000 0.097 0.000 0.684 359 A HN 1.498 nan 8.150 nan 0.000 0.563 360 F N 0.282 120.364 119.950 0.221 0.000 2.075 360 F HA -0.043 4.484 4.527 -0.000 0.000 0.297 360 F C 2.081 178.064 175.800 0.305 0.000 1.113 360 F CA 2.208 60.418 58.000 0.349 0.000 1.218 360 F CB -1.217 38.081 39.000 0.498 0.000 0.984 360 F HN 0.654 nan 8.300 nan 0.000 0.472 361 H N 0.001 119.150 119.070 0.132 0.000 2.312 361 H HA -0.178 4.378 4.556 -0.000 0.000 0.299 361 H C 2.214 177.593 175.328 0.084 0.000 1.051 361 H CA 2.499 58.551 56.048 0.007 0.000 1.227 361 H CB -1.037 28.700 29.762 -0.042 0.000 1.389 361 H HN 0.171 nan 8.280 nan 0.000 0.524 362 L N 0.501 121.683 121.223 -0.069 0.000 2.151 362 L HA -0.292 4.048 4.340 0.000 0.000 0.219 362 L C 2.274 179.172 176.870 0.047 0.000 1.083 362 L CA 2.395 57.212 54.840 -0.037 0.000 0.782 362 L CB -1.486 40.650 42.059 0.128 0.000 0.891 362 L HN 0.583 nan 8.230 nan 0.000 0.439 363 A N -1.648 121.221 122.820 0.082 0.000 1.861 363 A HA -0.052 4.268 4.320 0.000 0.000 0.212 363 A C 2.151 179.787 177.584 0.087 0.000 1.199 363 A CA 1.234 53.356 52.037 0.142 0.000 0.613 363 A CB -0.829 18.307 19.000 0.226 0.000 0.846 363 A HN 0.400 nan 8.150 nan 0.000 0.446 364 L N -1.380 119.852 121.223 0.014 0.000 2.017 364 L HA -0.136 4.204 4.340 0.000 0.000 0.208 364 L C 2.291 179.126 176.870 -0.060 0.000 1.073 364 L CA 2.289 57.099 54.840 -0.050 0.000 0.745 364 L CB -1.019 40.915 42.059 -0.209 0.000 0.894 364 L HN 0.553 nan 8.230 nan 0.000 0.432 365 Y N 0.142 120.282 120.300 -0.266 0.000 2.030 365 Y HA -0.375 4.175 4.550 -0.000 0.000 0.274 365 Y C 2.542 178.378 175.900 -0.107 0.000 1.153 365 Y CA 2.762 60.712 58.100 -0.250 0.000 1.115 365 Y CB -0.900 37.230 38.460 -0.548 0.000 0.969 365 Y HN 0.213 nan 8.280 nan 0.000 0.488 366 T N -0.127 114.504 114.554 0.128 0.000 2.649 366 T HA -0.259 4.091 4.350 0.000 0.000 0.268 366 T C 1.857 176.552 174.700 -0.008 0.000 1.036 366 T CA 2.357 64.527 62.100 0.116 0.000 1.157 366 T CB -0.815 68.211 68.868 0.263 0.000 0.861 366 T HN 0.291 nan 8.240 nan 0.000 0.445 367 V N 1.126 121.040 119.914 -0.000 0.000 2.426 367 V HA -0.052 4.068 4.120 0.000 0.000 0.242 367 V C 2.843 178.903 176.094 -0.058 0.000 1.036 367 V CA 1.843 64.137 62.300 -0.010 0.000 1.044 367 V CB -0.989 30.846 31.823 0.020 0.000 0.688 367 V HN 0.707 nan 8.190 nan 0.000 0.462 368 T N -3.156 111.348 114.554 -0.082 0.000 3.033 368 T HA 0.402 4.752 4.350 0.000 0.000 0.248 368 T C 1.612 176.223 174.700 -0.147 0.000 1.040 368 T CA 1.432 63.479 62.100 -0.088 0.000 1.133 368 T CB 0.902 69.735 68.868 -0.058 0.000 0.895 368 T HN 0.913 nan 8.240 nan 0.000 0.465 369 G N 1.172 109.825 108.800 -0.244 0.000 2.352 369 G HA2 -0.162 3.798 3.960 0.000 0.000 0.204 369 G HA3 -0.162 3.798 3.960 0.000 0.000 0.204 369 G C 0.186 174.931 174.900 -0.258 0.000 1.004 369 G CA -0.002 44.864 45.100 -0.389 0.000 0.648 369 G HN 0.860 nan 8.290 nan 0.000 0.491 370 Q N 0.726 120.466 119.800 -0.101 0.000 2.527 370 Q HA 0.753 5.093 4.340 0.000 0.000 0.189 370 Q C 0.021 176.082 176.000 0.101 0.000 1.116 370 Q CA 0.322 56.130 55.803 0.008 0.000 1.169 370 Q CB 0.594 29.331 28.738 -0.002 0.000 1.211 370 Q HN 0.463 nan 8.270 nan 0.000 0.649 371 S N -1.946 113.839 115.700 0.141 0.000 2.596 371 S HA 0.192 4.662 4.470 0.000 0.000 0.270 371 S C -1.497 173.234 174.600 0.219 0.000 1.155 371 S CA -1.009 57.360 58.200 0.281 0.000 0.827 371 S CB 0.563 64.021 63.200 0.430 0.000 1.130 371 S HN 0.729 nan 8.310 nan 0.000 0.467 372 W N 4.753 126.078 121.300 0.041 0.000 2.534 372 W HA -0.085 4.575 4.660 0.000 0.000 0.417 372 W C -2.359 174.162 176.519 0.002 0.000 0.754 372 W CA -0.321 57.003 57.345 -0.036 0.000 0.846 372 W CB -0.379 29.061 29.460 -0.033 0.000 0.968 372 W HN 0.333 nan 8.180 nan 0.000 0.638 373 P HA -0.170 nan 4.420 nan 0.000 0.265 373 P C 0.637 177.768 177.300 -0.281 0.000 1.193 373 P CA 0.624 63.618 63.100 -0.176 0.000 0.765 373 P CB 0.886 32.532 31.700 -0.089 0.000 0.823 374 E N 4.026 124.142 120.200 -0.139 0.000 2.164 374 E HA -0.303 4.047 4.350 0.000 0.000 0.206 374 E C 1.720 178.230 176.600 -0.150 0.000 1.032 374 E CA 2.716 59.047 56.400 -0.115 0.000 0.832 374 E CB -0.851 28.818 29.700 -0.050 0.000 0.742 374 E HN 0.483 nan 8.360 nan 0.000 0.460 375 S N -0.604 115.025 115.700 -0.119 0.000 2.442 375 S HA -0.126 4.344 4.470 0.000 0.000 0.236 375 S C 2.022 176.586 174.600 -0.061 0.000 1.007 375 S CA 1.200 59.363 58.200 -0.062 0.000 0.965 375 S CB -0.380 62.803 63.200 -0.028 0.000 0.773 375 S HN 0.375 nan 8.310 nan 0.000 0.504 376 L N 0.452 121.468 121.223 -0.345 0.000 2.209 376 L HA 0.186 4.526 4.340 0.000 0.000 0.207 376 L C 2.464 179.056 176.870 -0.463 0.000 1.094 376 L CA 0.555 55.013 54.840 -0.638 0.000 0.790 376 L CB -0.375 40.709 42.059 -1.625 0.000 0.932 376 L HN 0.300 nan 8.230 nan 0.000 0.447 377 I N -0.288 120.031 120.570 -0.419 0.000 2.163 377 I HA -0.336 3.834 4.170 0.000 0.000 0.243 377 I C 2.633 178.735 176.117 -0.025 0.000 1.085 377 I CA 1.478 62.743 61.300 -0.058 0.000 1.347 377 I CB -0.530 37.459 38.000 -0.019 0.000 1.044 377 I HN 0.282 nan 8.210 nan 0.000 0.408 378 R N 0.671 121.134 120.500 -0.060 0.000 2.096 378 R HA -0.156 4.184 4.340 0.000 0.000 0.235 378 R C 2.407 178.680 176.300 -0.045 0.000 1.127 378 R CA 1.144 57.223 56.100 -0.034 0.000 0.968 378 R CB -0.217 30.064 30.300 -0.032 0.000 0.861 378 R HN 0.337 nan 8.270 nan 0.000 0.440 379 K N 0.193 120.553 120.400 -0.066 0.000 2.001 379 K HA -0.105 4.215 4.320 0.000 0.000 0.208 379 K C 1.845 178.346 176.600 -0.165 0.000 1.048 379 K CA 1.872 58.086 56.287 -0.122 0.000 0.932 379 K CB 0.057 32.489 32.500 -0.113 0.000 0.715 379 K HN 0.251 nan 8.250 nan 0.000 0.437 380 T N -3.657 110.842 114.554 -0.091 0.000 3.060 380 T HA 0.171 4.521 4.350 0.000 0.000 0.249 380 T C 1.228 175.681 174.700 -0.411 0.000 1.079 380 T CA 0.618 62.623 62.100 -0.158 0.000 1.013 380 T CB 0.467 69.361 68.868 0.044 0.000 0.975 380 T HN 0.382 nan 8.240 nan 0.000 0.518 381 G N 1.055 109.775 108.800 -0.133 0.000 2.166 381 G HA2 -0.260 3.700 3.960 0.000 0.000 0.260 381 G HA3 -0.260 3.700 3.960 0.000 0.000 0.260 381 G C -0.312 174.645 174.900 0.094 0.000 0.986 381 G CA 0.349 45.417 45.100 -0.052 0.000 0.683 381 G HN 0.610 nan 8.290 nan 0.000 0.527 382 Y N 1.718 122.170 120.300 0.253 0.000 2.404 382 Y HA 0.556 5.106 4.550 0.000 0.000 0.344 382 Y C 1.285 177.414 175.900 0.382 0.000 0.970 382 Y CA -1.013 57.233 58.100 0.243 0.000 1.180 382 Y CB 0.614 39.185 38.460 0.185 0.000 1.138 382 Y HN 0.315 nan 8.280 nan 0.000 0.510 383 T N -0.810 113.952 114.554 0.347 0.000 2.833 383 T HA 0.204 4.554 4.350 0.000 0.000 0.292 383 T C 0.955 175.716 174.700 0.101 0.000 1.031 383 T CA -0.521 61.740 62.100 0.269 0.000 0.937 383 T CB 0.694 69.647 68.868 0.142 0.000 1.256 383 T HN 0.485 nan 8.240 nan 0.000 0.551 384 L N -0.049 121.207 121.223 0.055 0.000 2.446 384 L HA 0.302 4.642 4.340 0.000 0.000 0.219 384 L C 2.475 179.251 176.870 -0.156 0.000 1.116 384 L CA 1.299 56.059 54.840 -0.135 0.000 0.844 384 L CB -0.786 41.220 42.059 -0.090 0.000 0.970 384 L HN 0.863 nan 8.230 nan 0.000 0.457 385 E N -0.724 119.433 120.200 -0.072 0.000 2.072 385 E HA -0.148 4.202 4.350 0.000 0.000 0.190 385 E C 2.265 178.814 176.600 -0.085 0.000 0.982 385 E CA 1.329 57.688 56.400 -0.068 0.000 0.803 385 E CB -0.063 29.623 29.700 -0.023 0.000 0.755 385 E HN 0.573 nan 8.360 nan 0.000 0.453 386 S N 0.071 115.728 115.700 -0.071 0.000 2.399 386 S HA -0.117 4.353 4.470 0.000 0.000 0.231 386 S C 1.962 176.442 174.600 -0.199 0.000 1.022 386 S CA 1.066 59.214 58.200 -0.087 0.000 0.983 386 S CB -0.408 62.789 63.200 -0.003 0.000 0.803 386 S HN 0.287 nan 8.310 nan 0.000 0.480 387 L N 1.058 122.111 121.223 -0.283 0.000 2.341 387 L HA 0.146 4.486 4.340 0.000 0.000 0.214 387 L C 2.647 179.344 176.870 -0.287 0.000 1.115 387 L CA 0.629 55.249 54.840 -0.367 0.000 0.820 387 L CB -0.456 41.295 42.059 -0.512 0.000 0.944 387 L HN 0.315 nan 8.230 nan 0.000 0.452 388 K N 1.148 121.412 120.400 -0.227 0.000 2.052 388 K HA -0.226 4.094 4.320 0.000 0.000 0.215 388 K C -0.507 176.003 176.600 -0.150 0.000 1.053 388 K CA 2.077 58.253 56.287 -0.185 0.000 0.934 388 K CB -0.882 31.534 32.500 -0.140 0.000 0.717 388 K HN 0.151 nan 8.250 nan 0.000 0.450 389 P HA -0.189 nan 4.420 nan 0.000 0.214 389 P C 1.751 178.980 177.300 -0.119 0.000 1.163 389 P CA 1.408 64.481 63.100 -0.043 0.000 0.889 389 P CB -0.190 31.538 31.700 0.045 0.000 0.790 390 C N -0.883 118.210 119.300 -0.345 0.000 2.446 390 C HA -0.046 4.414 4.460 0.000 0.000 0.277 390 C C 2.492 177.224 174.990 -0.430 0.000 1.275 390 C CA 0.375 58.837 59.018 -0.927 0.000 1.727 390 C CB -2.078 24.848 27.740 -1.357 0.000 2.010 390 C HN 0.095 nan 8.230 nan 0.000 0.486 391 L N 0.856 121.901 121.223 -0.296 0.000 2.079 391 L HA -0.103 4.237 4.340 0.000 0.000 0.210 391 L C 2.343 179.164 176.870 -0.081 0.000 1.081 391 L CA 2.059 56.794 54.840 -0.176 0.000 0.752 391 L CB -1.230 40.700 42.059 -0.215 0.000 0.896 391 L HN 0.317 nan 8.230 nan 0.000 0.433 392 M N -0.528 119.018 119.600 -0.089 0.000 2.479 392 M HA -0.222 4.258 4.480 0.000 0.000 0.269 392 M C 2.001 178.327 176.300 0.042 0.000 1.076 392 M CA 1.701 56.995 55.300 -0.010 0.000 1.086 392 M CB -1.501 31.087 32.600 -0.021 0.000 1.230 392 M HN 0.228 nan 8.290 nan 0.000 0.474 393 D N 0.349 120.741 120.400 -0.013 0.000 2.569 393 D HA -0.256 4.384 4.640 0.000 0.000 0.191 393 D C 1.933 178.304 176.300 0.117 0.000 1.042 393 D CA 1.822 55.817 54.000 -0.008 0.000 0.873 393 D CB -0.524 40.182 40.800 -0.156 0.000 0.946 393 D HN 0.222 nan 8.370 nan 0.000 0.467 394 L N 0.229 121.542 121.223 0.149 0.000 2.131 394 L HA -0.179 4.161 4.340 0.000 0.000 0.210 394 L C 2.265 179.247 176.870 0.186 0.000 1.092 394 L CA 1.775 56.732 54.840 0.196 0.000 0.759 394 L CB -0.640 41.462 42.059 0.072 0.000 0.903 394 L HN 0.148 nan 8.230 nan 0.000 0.435 395 H N -1.262 117.863 119.070 0.091 0.000 2.321 395 H HA -0.147 4.409 4.556 0.000 0.000 0.300 395 H C 2.165 177.567 175.328 0.123 0.000 1.087 395 H CA 1.945 58.068 56.048 0.125 0.000 1.319 395 H CB 0.123 29.919 29.762 0.056 0.000 1.379 395 H HN 0.342 nan 8.280 nan 0.000 0.501 396 Q N -0.259 119.547 119.800 0.009 0.000 2.002 396 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 396 Q C 2.394 178.398 176.000 0.008 0.000 0.988 396 Q CA 2.141 57.915 55.803 -0.049 0.000 0.843 396 Q CB -0.837 27.911 28.738 0.015 0.000 0.908 396 Q HN 0.551 nan 8.270 nan 0.000 0.420 397 T N 1.159 115.771 114.554 0.097 0.000 2.737 397 T HA -0.194 4.156 4.350 0.000 0.000 0.269 397 T C 1.596 176.366 174.700 0.117 0.000 1.040 397 T CA 1.419 63.592 62.100 0.122 0.000 1.142 397 T CB -0.451 68.513 68.868 0.160 0.000 0.861 397 T HN 0.244 nan 8.240 nan 0.000 0.456 398 Y N 1.844 122.104 120.300 -0.067 0.000 2.145 398 Y HA -0.027 4.523 4.550 -0.000 0.000 0.286 398 Y C 2.035 177.902 175.900 -0.056 0.000 1.145 398 Y CA 0.612 58.668 58.100 -0.075 0.000 1.148 398 Y CB -0.867 37.573 38.460 -0.034 0.000 0.981 398 Y HN 0.198 nan 8.280 nan 0.000 0.507 399 L N -0.244 120.953 121.223 -0.043 0.000 2.093 399 L HA -0.176 4.164 4.340 0.000 0.000 0.208 399 L C 1.655 178.508 176.870 -0.030 0.000 1.085 399 L CA 1.519 56.273 54.840 -0.143 0.000 0.755 399 L CB -0.365 41.551 42.059 -0.237 0.000 0.904 399 L HN 0.002 nan 8.230 nan 0.000 0.435 400 K N -0.126 120.284 120.400 0.017 0.000 2.500 400 K HA 0.253 4.573 4.320 0.000 0.000 0.206 400 K C 1.529 178.187 176.600 0.097 0.000 1.034 400 K CA 0.165 56.476 56.287 0.040 0.000 1.179 400 K CB 0.454 32.968 32.500 0.023 0.000 0.884 400 K HN 0.148 nan 8.250 nan 0.000 0.493 401 A N 2.758 125.658 122.820 0.132 0.000 1.827 401 A HA -0.105 4.215 4.320 0.000 0.000 0.215 401 A C -0.677 177.003 177.584 0.160 0.000 1.212 401 A CA 1.182 53.321 52.037 0.169 0.000 0.624 401 A CB -1.511 17.625 19.000 0.228 0.000 0.853 401 A HN 0.129 nan 8.150 nan 0.000 0.450 402 P HA -0.155 nan 4.420 nan 0.000 0.223 402 P C 0.854 178.211 177.300 0.094 0.000 1.140 402 P CA 1.553 64.721 63.100 0.113 0.000 0.783 402 P CB -0.100 31.654 31.700 0.090 0.000 0.759 403 Q N -3.057 116.797 119.800 0.089 0.000 2.392 403 Q HA 0.012 4.352 4.340 0.000 0.000 0.203 403 Q C 0.766 176.799 176.000 0.056 0.000 0.917 403 Q CA 0.057 55.893 55.803 0.055 0.000 0.939 403 Q CB -0.258 28.494 28.738 0.024 0.000 1.063 403 Q HN 0.368 nan 8.270 nan 0.000 0.516 404 H N -0.484 118.611 119.070 0.041 0.000 2.732 404 H HA 0.135 4.691 4.556 0.000 0.000 0.351 404 H C 0.849 176.200 175.328 0.039 0.000 1.090 404 H CA 0.542 56.613 56.048 0.038 0.000 1.431 404 H CB 1.342 31.127 29.762 0.038 0.000 1.447 404 H HN 0.244 nan 8.280 nan 0.000 0.582 405 A N 4.447 127.350 122.820 0.138 0.000 2.032 405 A HA -0.190 4.130 4.320 0.000 0.000 0.221 405 A C 0.851 178.588 177.584 0.256 0.000 1.165 405 A CA 1.291 53.436 52.037 0.180 0.000 0.645 405 A CB -0.012 19.055 19.000 0.112 0.000 0.807 405 A HN 0.673 nan 8.150 nan 0.000 0.453 406 Q N -0.957 119.081 119.800 0.395 0.000 2.322 406 Q HA 0.490 4.830 4.340 0.000 0.000 0.265 406 Q C 0.088 176.137 176.000 0.081 0.000 0.985 406 Q CA -0.255 55.631 55.803 0.139 0.000 0.849 406 Q CB 1.685 30.431 28.738 0.014 0.000 1.274 406 Q HN 0.318 nan 8.270 nan 0.000 0.449 407 Q N 0.396 120.246 119.800 0.085 0.000 2.185 407 Q HA 0.177 4.517 4.340 0.000 0.000 0.234 407 Q C 0.766 176.818 176.000 0.087 0.000 0.819 407 Q CA 0.141 55.998 55.803 0.089 0.000 0.961 407 Q CB 0.868 29.663 28.738 0.095 0.000 1.140 407 Q HN 0.565 nan 8.270 nan 0.000 0.492 408 S N 1.332 117.077 115.700 0.076 0.000 2.400 408 S HA -0.096 4.374 4.470 0.000 0.000 0.232 408 S C 1.966 176.633 174.600 0.111 0.000 1.025 408 S CA 1.002 59.252 58.200 0.082 0.000 0.993 408 S CB -0.155 63.086 63.200 0.070 0.000 0.808 408 S HN 0.347 nan 8.310 nan 0.000 0.478 409 I N 1.092 121.728 120.570 0.110 0.000 2.252 409 I HA -0.170 4.000 4.170 0.000 0.000 0.245 409 I C 2.771 179.055 176.117 0.277 0.000 1.102 409 I CA 1.072 62.485 61.300 0.188 0.000 1.385 409 I CB -0.387 37.669 38.000 0.093 0.000 1.064 409 I HN 0.194 nan 8.210 nan 0.000 0.414 410 R N 0.819 121.448 120.500 0.215 0.000 2.094 410 R HA -0.186 4.154 4.340 0.000 0.000 0.239 410 R C 2.231 178.632 176.300 0.170 0.000 1.137 410 R CA 1.508 57.735 56.100 0.212 0.000 0.943 410 R CB -0.317 30.087 30.300 0.175 0.000 0.850 410 R HN 0.331 nan 8.270 nan 0.000 0.433 411 E N 0.561 120.844 120.200 0.138 0.000 2.209 411 E HA -0.208 4.142 4.350 0.000 0.000 0.196 411 E C 1.758 178.429 176.600 0.117 0.000 0.993 411 E CA 0.978 57.442 56.400 0.106 0.000 0.819 411 E CB -0.073 29.674 29.700 0.080 0.000 0.745 411 E HN 0.332 nan 8.360 nan 0.000 0.477 412 K N 0.053 120.556 120.400 0.171 0.000 2.031 412 K HA -0.112 4.208 4.320 0.000 0.000 0.205 412 K C 0.525 177.211 176.600 0.144 0.000 1.049 412 K CA 0.754 57.129 56.287 0.147 0.000 0.939 412 K CB -0.047 32.546 32.500 0.155 0.000 0.717 412 K HN 0.025 nan 8.250 nan 0.000 0.438 413 Y N 1.461 121.806 120.300 0.074 0.000 3.040 413 Y HA 0.131 4.681 4.550 -0.000 0.000 0.392 413 Y C 0.732 176.629 175.900 -0.004 0.000 1.105 413 Y CA 0.150 58.277 58.100 0.046 0.000 1.950 413 Y CB 0.254 38.571 38.460 -0.239 0.000 2.014 413 Y HN 0.053 nan 8.280 nan 0.000 0.433 414 K N -0.595 119.872 120.400 0.112 0.000 2.511 414 K HA 0.034 4.354 4.320 0.000 0.000 0.209 414 K C 0.751 177.353 176.600 0.004 0.000 1.301 414 K CA -0.173 56.144 56.287 0.049 0.000 0.967 414 K CB 0.474 32.997 32.500 0.040 0.000 1.109 414 K HN 0.302 nan 8.250 nan 0.000 0.561 415 N N 1.326 120.011 118.700 -0.024 0.000 2.340 415 N HA -0.087 4.653 4.740 0.000 0.000 0.236 415 N C 0.884 176.300 175.510 -0.156 0.000 1.296 415 N CA 0.933 53.917 53.050 -0.110 0.000 0.896 415 N CB 1.289 39.662 38.487 -0.189 0.000 1.127 415 N HN 0.015 nan 8.380 nan 0.000 0.442 416 S N 1.212 116.798 115.700 -0.191 0.000 2.474 416 S HA -0.110 4.360 4.470 0.000 0.000 0.235 416 S C 1.570 175.920 174.600 -0.417 0.000 0.997 416 S CA 0.861 58.916 58.200 -0.243 0.000 0.949 416 S CB -0.140 62.943 63.200 -0.195 0.000 0.766 416 S HN 0.720 nan 8.310 nan 0.000 0.517 417 K N -0.676 119.449 120.400 -0.458 0.000 2.366 417 K HA 0.072 4.392 4.320 0.000 0.000 0.198 417 K C 0.062 176.299 176.600 -0.605 0.000 1.044 417 K CA 0.639 56.571 56.287 -0.592 0.000 0.973 417 K CB 0.015 32.112 32.500 -0.672 0.000 0.767 417 K HN 0.528 nan 8.250 nan 0.000 0.475 418 Y N -0.360 119.843 120.300 -0.162 0.000 2.660 418 Y HA 0.173 4.723 4.550 -0.000 0.000 0.254 418 Y C -0.619 175.364 175.900 0.140 0.000 1.176 418 Y CA -0.850 57.253 58.100 0.004 0.000 1.195 418 Y CB -0.295 38.064 38.460 -0.168 0.000 1.190 418 Y HN 0.125 nan 8.280 nan 0.000 0.535 419 H N -0.922 118.187 119.070 0.065 0.000 2.690 419 H HA -0.168 4.388 4.556 0.000 0.000 0.309 419 H C 1.829 177.182 175.328 0.042 0.000 1.138 419 H CA 0.727 56.800 56.048 0.041 0.000 1.142 419 H CB -1.404 28.387 29.762 0.048 0.000 1.410 419 H HN 0.571 nan 8.280 nan 0.000 0.409 420 G N -0.676 108.184 108.800 0.100 0.000 2.219 420 G HA2 -0.432 3.528 3.960 0.000 0.000 0.271 420 G HA3 -0.432 3.528 3.960 0.000 0.000 0.271 420 G C 1.530 176.453 174.900 0.038 0.000 0.991 420 G CA 1.404 46.541 45.100 0.061 0.000 0.685 420 G HN 1.228 nan 8.290 nan 0.000 0.531 421 V N -0.890 119.060 119.914 0.059 0.000 2.613 421 V HA -0.242 3.878 4.120 0.000 0.000 0.259 421 V C 2.787 178.754 176.094 -0.210 0.000 1.099 421 V CA 3.051 65.335 62.300 -0.026 0.000 1.115 421 V CB -1.263 30.558 31.823 -0.003 0.000 0.686 421 V HN 1.344 nan 8.190 nan 0.000 0.481 422 S N 0.838 116.350 115.700 -0.312 0.000 2.406 422 S HA -0.018 4.452 4.470 0.000 0.000 0.228 422 S C 1.847 176.400 174.600 -0.078 0.000 1.020 422 S CA 1.535 59.480 58.200 -0.426 0.000 0.965 422 S CB -0.735 62.285 63.200 -0.301 0.000 0.798 422 S HN 0.619 nan 8.310 nan 0.000 0.488 423 L N 0.784 121.994 121.223 -0.021 0.000 2.201 423 L HA 0.165 4.505 4.340 0.000 0.000 0.212 423 L C 0.756 177.656 176.870 0.051 0.000 1.105 423 L CA 0.328 55.185 54.840 0.028 0.000 0.775 423 L CB -0.656 41.418 42.059 0.026 0.000 0.913 423 L HN 0.277 nan 8.230 nan 0.000 0.440 424 L N 1.593 122.852 121.223 0.060 0.000 2.513 424 L HA -0.030 4.310 4.340 0.000 0.000 0.272 424 L C 0.116 177.055 176.870 0.114 0.000 1.187 424 L CA -0.112 54.781 54.840 0.089 0.000 0.895 424 L CB -0.068 42.057 42.059 0.109 0.000 1.147 424 L HN 0.286 nan 8.230 nan 0.000 0.483 425 N N 4.501 123.237 118.700 0.060 0.000 2.513 425 N HA 0.261 5.001 4.740 0.000 0.000 0.268 425 N C -2.457 173.021 175.510 -0.053 0.000 1.180 425 N CA -1.141 51.916 53.050 0.010 0.000 0.948 425 N CB -0.116 38.373 38.487 0.002 0.000 1.083 425 N HN 0.350 nan 8.380 nan 0.000 0.455 426 P HA 0.215 nan 4.420 nan 0.000 0.272 426 P C -2.464 174.743 177.300 -0.155 0.000 1.230 426 P CA -0.908 61.904 63.100 -0.480 0.000 0.788 426 P CB -0.109 31.143 31.700 -0.745 0.000 0.949 427 P HA 0.097 nan 4.420 nan 0.000 0.277 427 P C 0.727 178.112 177.300 0.141 0.000 1.240 427 P CA -0.217 62.944 63.100 0.103 0.000 0.798 427 P CB 0.561 32.408 31.700 0.244 0.000 0.979 428 E N 0.415 120.688 120.200 0.121 0.000 2.318 428 E HA 0.010 4.360 4.350 0.000 0.000 0.193 428 E C -0.156 176.558 176.600 0.189 0.000 0.998 428 E CA 0.859 57.337 56.400 0.130 0.000 0.859 428 E CB -0.304 29.436 29.700 0.067 0.000 0.812 428 E HN 0.504 nan 8.360 nan 0.000 0.492 429 T N -1.524 113.094 114.554 0.106 0.000 2.843 429 T HA 0.565 4.915 4.350 0.000 0.000 0.302 429 T C 0.715 175.331 174.700 -0.140 0.000 1.232 429 T CA -0.799 61.289 62.100 -0.020 0.000 1.009 429 T CB 1.287 70.161 68.868 0.010 0.000 1.254 429 T HN -0.005 nan 8.240 nan 0.000 0.504 430 L N -0.181 120.865 121.223 -0.295 0.000 2.642 430 L HA 0.388 4.728 4.340 0.000 0.000 0.233 430 L C -0.161 176.526 176.870 -0.305 0.000 1.077 430 L CA -0.418 54.137 54.840 -0.475 0.000 0.879 430 L CB -0.396 41.373 42.059 -0.483 0.000 1.151 430 L HN 0.809 nan 8.230 nan 0.000 0.495 431 N N 0.978 119.595 118.700 -0.139 0.000 2.643 431 N HA -0.118 4.622 4.740 0.000 0.000 0.267 431 N C -0.927 174.533 175.510 -0.082 0.000 1.158 431 N CA 0.251 53.266 53.050 -0.058 0.000 0.684 431 N CB -0.856 37.648 38.487 0.028 0.000 0.879 431 N HN 0.066 nan 8.380 nan 0.000 0.553 432 L N 0.000 121.164 121.223 -0.098 0.000 2.949 432 L HA 0.000 4.340 4.340 0.000 0.000 0.249 432 L CA 0.000 54.779 54.840 -0.102 0.000 0.813 432 L CB 0.000 41.972 42.059 -0.144 0.000 0.961 432 L HN 0.000 nan 8.230 nan 0.000 0.502