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 3mss_1_B DATA FIRST_RESID 225 DATA SEQUENCE MDPSXXXYDK WEMERTDITM KHKLGGGQYG EVYEGVWKKY SLTVAVKTLX DATA SEQUENCE XXXXXVEEFL KEAAVMKEIK HPNLVQLLGV CTREPPFYII TEFMTYGNLL DATA SEQUENCE DYLRECNRQE VSAVVLLYMA TQISSAMEYL EKKNFIHRDL AARNCLVGEN DATA SEQUENCE HLVKVADFGL SRLMXGDTYT AHAGAKFPIK WTAPESLAYN KFSIKSDVWA DATA SEQUENCE FGVLLWEIAT YGMSPYPGID LSQVYELLEK DYRMERPEGC PEKVYELMRA DATA SEQUENCE CWQWNPSDRP SFAEIHQAFE TMFQ 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 225 M HA 0.000 nan 4.480 nan 0.000 0.227 225 M C 0.000 176.458 176.300 0.264 0.000 1.140 225 M CA 0.000 55.378 55.300 0.130 0.000 0.988 225 M CB 0.000 32.639 32.600 0.065 0.000 1.302 226 D N 3.035 123.554 120.400 0.198 0.000 2.339 226 D HA 0.273 4.913 4.640 -0.001 0.000 0.256 226 D C -1.655 174.681 176.300 0.059 0.000 1.214 226 D CA -1.198 52.869 54.000 0.112 0.000 0.877 226 D CB 1.405 42.241 40.800 0.060 0.000 1.111 226 D HN 0.419 nan 8.370 nan 0.000 0.478 227 P HA -0.119 nan 4.420 nan 0.000 0.219 227 P C 0.275 177.379 177.300 -0.326 0.000 1.144 227 P CA 0.725 63.443 63.100 -0.637 0.000 0.806 227 P CB 0.134 31.531 31.700 -0.506 0.000 0.771 233 D N 5.585 125.560 120.400 -0.708 0.000 2.549 233 D HA 0.252 4.891 4.640 -0.001 0.000 0.251 233 D C 0.341 176.166 176.300 -0.793 0.000 1.153 233 D CA -0.509 53.198 54.000 -0.489 0.000 0.861 233 D CB 1.576 42.273 40.800 -0.171 0.000 1.207 233 D HN 0.740 nan 8.370 nan 0.000 0.543 234 K N 2.051 122.044 120.400 -0.677 0.000 2.360 234 K HA -0.101 4.218 4.320 -0.001 0.000 0.201 234 K C 0.918 177.257 176.600 -0.436 0.000 1.046 234 K CA 0.775 56.740 56.287 -0.535 0.000 0.945 234 K CB -0.037 32.270 32.500 -0.322 0.000 0.750 234 K HN 0.385 nan 8.250 nan 0.000 0.464 235 W N 2.157 123.356 121.300 -0.169 0.000 2.863 235 W HA 0.131 4.790 4.660 -0.001 0.000 0.258 235 W C 0.209 176.651 176.519 -0.129 0.000 1.298 235 W CA -0.569 56.708 57.345 -0.113 0.000 1.451 235 W CB 0.361 29.758 29.460 -0.104 0.000 1.107 235 W HN -0.094 nan 8.180 nan 0.000 0.641 236 E N 2.099 122.304 120.200 0.009 0.000 2.366 236 E HA 0.052 4.401 4.350 -0.001 0.000 0.266 236 E C 0.234 176.821 176.600 -0.022 0.000 1.015 236 E CA 0.461 56.843 56.400 -0.031 0.000 0.906 236 E CB 0.274 29.920 29.700 -0.090 0.000 0.979 236 E HN 0.243 nan 8.360 nan 0.000 0.443 237 M N 0.605 120.198 119.600 -0.010 0.000 2.727 237 M HA 0.509 4.989 4.480 -0.001 0.000 0.300 237 M C -0.302 175.998 176.300 -0.001 0.000 1.246 237 M CA -1.032 54.267 55.300 -0.001 0.000 0.835 237 M CB 2.032 34.613 32.600 -0.031 0.000 1.755 237 M HN -0.074 nan 8.290 nan 0.000 0.473 238 E N 2.047 122.263 120.200 0.027 0.000 2.105 238 E HA 0.181 4.530 4.350 -0.001 0.000 0.285 238 E C 0.931 177.547 176.600 0.026 0.000 1.055 238 E CA -0.129 56.285 56.400 0.024 0.000 0.843 238 E CB 0.765 30.494 29.700 0.048 0.000 1.067 238 E HN 0.705 nan 8.360 nan 0.000 0.398 239 R N 3.253 123.745 120.500 -0.013 0.000 2.105 239 R HA -0.149 4.190 4.340 -0.001 0.000 0.239 239 R C 1.042 177.389 176.300 0.079 0.000 1.135 239 R CA 1.812 57.917 56.100 0.007 0.000 0.967 239 R CB -0.853 29.326 30.300 -0.202 0.000 0.861 239 R HN 0.428 nan 8.270 nan 0.000 0.442 240 T N 1.564 116.144 114.554 0.043 0.000 2.755 240 T HA -0.177 4.173 4.350 -0.001 0.000 0.266 240 T C 0.722 175.474 174.700 0.088 0.000 1.041 240 T CA 2.268 64.401 62.100 0.056 0.000 1.147 240 T CB -0.422 68.468 68.868 0.036 0.000 0.847 240 T HN 0.430 nan 8.240 nan 0.000 0.478 241 D N -0.339 120.130 120.400 0.115 0.000 2.348 241 D HA 0.106 4.746 4.640 -0.001 0.000 0.216 241 D C -0.021 176.411 176.300 0.220 0.000 0.970 241 D CA 0.520 54.636 54.000 0.193 0.000 0.889 241 D CB 0.026 41.000 40.800 0.290 0.000 0.912 241 D HN 0.339 nan 8.370 nan 0.000 0.524 242 I N 0.217 120.876 120.570 0.150 0.000 2.389 242 I HA 0.141 4.311 4.170 -0.001 0.000 0.288 242 I C -0.161 176.011 176.117 0.092 0.000 0.999 242 I CA -0.277 61.098 61.300 0.126 0.000 1.129 242 I CB 2.043 40.094 38.000 0.085 0.000 1.288 242 I HN -0.348 nan 8.210 nan 0.000 0.444 243 T N 7.254 121.849 114.554 0.068 0.000 2.739 243 T HA 0.345 4.695 4.350 -0.001 0.000 0.298 243 T C 0.346 175.036 174.700 -0.017 0.000 0.929 243 T CA -0.469 61.648 62.100 0.030 0.000 1.014 243 T CB 0.074 68.960 68.868 0.030 0.000 0.914 243 T HN 0.237 nan 8.240 nan 0.000 0.509 244 M N 3.820 123.393 119.600 -0.045 0.000 2.238 244 M HA 0.354 4.834 4.480 -0.001 0.000 0.347 244 M C 0.499 176.754 176.300 -0.075 0.000 1.173 244 M CA 0.352 55.584 55.300 -0.113 0.000 1.147 244 M CB 0.570 33.050 32.600 -0.199 0.000 1.547 244 M HN 0.573 nan 8.290 nan 0.000 0.455 245 K N 0.620 120.971 120.400 -0.082 0.000 1.776 245 K HA 0.399 4.719 4.320 -0.001 0.000 0.262 245 K C -0.594 176.018 176.600 0.021 0.000 0.971 245 K CA -0.808 55.449 56.287 -0.051 0.000 0.943 245 K CB 0.608 33.035 32.500 -0.122 0.000 2.334 245 K HN 0.723 nan 8.250 nan 0.000 0.894 246 H N 0.609 119.759 119.070 0.133 0.000 2.679 246 H HA 0.218 4.774 4.556 -0.001 0.000 0.369 246 H C -0.643 174.775 175.328 0.150 0.000 1.178 246 H CA -0.586 55.555 56.048 0.156 0.000 1.419 246 H CB 0.246 30.047 29.762 0.066 0.000 1.458 246 H HN 0.099 nan 8.280 nan 0.000 0.605 247 K N 0.938 121.366 120.400 0.046 0.000 2.527 247 K HA -0.033 4.287 4.320 -0.001 0.000 0.278 247 K C -0.346 176.229 176.600 -0.042 0.000 0.981 247 K CA -0.206 55.865 56.287 -0.359 0.000 1.009 247 K CB 0.358 32.652 32.500 -0.343 0.000 0.895 247 K HN 0.316 nan 8.250 nan 0.000 0.493 248 L N 1.571 122.741 121.223 -0.088 0.000 2.417 248 L HA 0.164 4.504 4.340 -0.001 0.000 0.268 248 L C 1.136 178.114 176.870 0.181 0.000 1.158 248 L CA 1.356 56.258 54.840 0.105 0.000 0.819 248 L CB 0.779 42.871 42.059 0.055 0.000 1.112 248 L HN 0.920 nan 8.230 nan 0.000 0.458 249 G N 2.720 111.655 108.800 0.227 0.000 2.258 249 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.274 249 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.274 249 G C 0.929 175.845 174.900 0.027 0.000 1.021 249 G CA 0.684 45.886 45.100 0.170 0.000 0.798 249 G HN 1.807 nan 8.290 nan 0.000 0.507 250 G N -1.483 107.343 108.800 0.042 0.000 2.225 250 G HA2 0.255 4.215 3.960 -0.001 0.000 0.267 250 G HA3 0.255 4.215 3.960 -0.001 0.000 0.267 250 G C 1.894 176.770 174.900 -0.041 0.000 1.024 250 G CA 0.876 45.975 45.100 -0.001 0.000 0.784 250 G HN 2.640 nan 8.290 nan 0.000 0.507 251 G N -1.111 107.653 108.800 -0.059 0.000 2.175 251 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.244 251 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.244 251 G C 1.128 175.946 174.900 -0.137 0.000 0.982 251 G CA 1.142 46.188 45.100 -0.091 0.000 0.641 251 G HN 1.852 nan 8.290 nan 0.000 0.527 252 Q N -0.825 118.833 119.800 -0.237 0.000 2.488 252 Q HA 0.159 4.499 4.340 -0.001 0.000 0.211 252 Q C 1.571 177.259 176.000 -0.521 0.000 0.967 252 Q CA 1.240 56.811 55.803 -0.388 0.000 0.926 252 Q CB -0.214 28.223 28.738 -0.501 0.000 0.992 252 Q HN 0.657 nan 8.270 nan 0.000 0.506 253 Y N 0.051 120.260 120.300 -0.151 0.000 2.481 253 Y HA 0.365 4.914 4.550 -0.001 0.000 0.247 253 Y C 1.333 177.158 175.900 -0.125 0.000 1.151 253 Y CA -0.103 57.886 58.100 -0.186 0.000 1.238 253 Y CB 1.258 39.525 38.460 -0.321 0.000 1.179 253 Y HN 0.327 nan 8.280 nan 0.000 0.524 254 G N 0.699 109.493 108.800 -0.010 0.000 2.496 254 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.243 254 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.243 254 G C -0.183 174.682 174.900 -0.059 0.000 1.176 254 G CA -0.449 44.641 45.100 -0.017 0.000 0.940 254 G HN 0.112 nan 8.290 nan 0.000 0.573 255 E N 1.090 121.291 120.200 0.001 0.000 2.346 255 E HA 0.415 4.765 4.350 -0.001 0.000 0.317 255 E C -0.032 176.583 176.600 0.024 0.000 1.404 255 E CA 0.213 56.633 56.400 0.033 0.000 1.534 255 E CB 0.111 29.919 29.700 0.181 0.000 1.309 255 E HN 0.489 nan 8.360 nan 0.000 0.499 256 V N 1.998 121.793 119.914 -0.198 0.000 2.540 256 V HA 0.363 4.483 4.120 -0.001 0.000 0.302 256 V C -0.710 175.162 176.094 -0.371 0.000 1.035 256 V CA -0.828 61.392 62.300 -0.134 0.000 0.873 256 V CB 1.137 32.892 31.823 -0.112 0.000 0.992 256 V HN 0.227 nan 8.190 nan 0.000 0.428 257 Y N 1.207 121.453 120.300 -0.091 0.000 2.485 257 Y HA 0.448 4.998 4.550 -0.001 0.000 0.345 257 Y C 0.378 176.178 175.900 -0.167 0.000 0.998 257 Y CA -0.869 57.151 58.100 -0.133 0.000 1.059 257 Y CB 1.566 39.924 38.460 -0.171 0.000 1.234 257 Y HN 0.660 nan 8.280 nan 0.000 0.461 258 E N 1.115 121.243 120.200 -0.120 0.000 2.373 258 E HA 0.484 4.834 4.350 -0.001 0.000 0.267 258 E C -0.417 176.072 176.600 -0.185 0.000 1.032 258 E CA -0.092 56.172 56.400 -0.228 0.000 0.889 258 E CB 0.658 30.054 29.700 -0.506 0.000 0.984 258 E HN 0.885 nan 8.360 nan 0.000 0.425 259 G N 1.619 110.332 108.800 -0.145 0.000 2.680 259 G HA2 0.511 4.470 3.960 -0.001 0.000 0.290 259 G HA3 0.511 4.470 3.960 -0.001 0.000 0.290 259 G C -1.423 173.443 174.900 -0.055 0.000 1.355 259 G CA -0.574 44.468 45.100 -0.096 0.000 0.903 259 G HN 0.430 nan 8.290 nan 0.000 0.474 260 V N 0.492 120.410 119.914 0.007 0.000 2.487 260 V HA 0.380 4.500 4.120 -0.001 0.000 0.298 260 V C -1.045 175.165 176.094 0.194 0.000 1.028 260 V CA -0.847 61.498 62.300 0.075 0.000 0.860 260 V CB 1.856 33.706 31.823 0.045 0.000 0.991 260 V HN 0.713 nan 8.190 nan 0.000 0.427 261 W N 5.393 126.713 121.300 0.033 0.000 2.507 261 W HA 0.384 5.044 4.660 -0.001 0.000 0.334 261 W C 1.050 177.604 176.519 0.057 0.000 1.165 261 W CA -1.297 56.090 57.345 0.069 0.000 1.460 261 W CB 0.531 30.069 29.460 0.129 0.000 1.404 261 W HN 0.682 nan 8.180 nan 0.000 0.435 262 K N 3.610 124.182 120.400 0.286 0.000 2.057 262 K HA -0.258 4.061 4.320 -0.001 0.000 0.207 262 K C 2.009 178.543 176.600 -0.110 0.000 1.049 262 K CA 1.723 58.053 56.287 0.072 0.000 0.931 262 K CB -0.011 32.535 32.500 0.076 0.000 0.714 262 K HN 0.380 nan 8.250 nan 0.000 0.440 263 K N 0.473 120.716 120.400 -0.261 0.000 2.097 263 K HA -0.241 4.078 4.320 -0.001 0.000 0.214 263 K C 1.120 177.265 176.600 -0.758 0.000 1.052 263 K CA 1.963 57.877 56.287 -0.621 0.000 0.932 263 K CB -0.137 31.776 32.500 -0.978 0.000 0.716 263 K HN 0.280 nan 8.250 nan 0.000 0.455 264 Y N -0.126 119.887 120.300 -0.478 0.000 2.531 264 Y HA 0.192 4.742 4.550 -0.000 0.000 0.249 264 Y C 0.274 176.072 175.900 -0.170 0.000 1.168 264 Y CA -0.141 57.750 58.100 -0.348 0.000 1.226 264 Y CB 0.898 39.065 38.460 -0.489 0.000 1.177 264 Y HN -0.025 nan 8.280 nan 0.000 0.527 265 S N 1.223 116.926 115.700 0.005 0.000 3.491 265 S HA -0.234 4.236 4.470 -0.001 0.000 0.371 265 S C -0.455 174.183 174.600 0.063 0.000 0.980 265 S CA 0.337 58.557 58.200 0.033 0.000 1.204 265 S CB -1.603 61.604 63.200 0.012 0.000 0.915 265 S HN 0.343 nan 8.310 nan 0.000 0.482 266 L N 1.682 122.978 121.223 0.122 0.000 2.296 266 L HA 0.524 4.863 4.340 -0.001 0.000 0.286 266 L C 0.355 177.308 176.870 0.138 0.000 1.023 266 L CA 0.157 55.080 54.840 0.139 0.000 0.812 266 L CB 1.464 43.648 42.059 0.207 0.000 1.223 266 L HN 0.204 nan 8.230 nan 0.000 0.421 267 T N 4.802 119.381 114.554 0.043 0.000 2.901 267 T HA 0.515 4.865 4.350 -0.001 0.000 0.301 267 T C -0.097 174.629 174.700 0.044 0.000 1.012 267 T CA 0.077 62.139 62.100 -0.063 0.000 1.135 267 T CB 0.608 69.285 68.868 -0.318 0.000 0.936 267 T HN 0.587 nan 8.240 nan 0.000 0.539 268 V N -0.472 119.459 119.914 0.029 0.000 3.167 268 V HA 1.012 5.131 4.120 -0.001 0.000 0.310 268 V C -0.722 175.430 176.094 0.097 0.000 1.207 268 V CA -1.653 60.719 62.300 0.119 0.000 1.059 268 V CB 1.718 33.600 31.823 0.098 0.000 1.079 268 V HN 0.979 nan 8.190 nan 0.000 0.446 269 A N 0.729 123.616 122.820 0.110 0.000 2.318 269 A HA 0.879 5.198 4.320 -0.001 0.000 0.324 269 A C -0.820 176.755 177.584 -0.016 0.000 1.170 269 A CA -0.672 51.404 52.037 0.065 0.000 0.810 269 A CB 1.539 20.561 19.000 0.037 0.000 1.198 269 A HN 1.432 nan 8.150 nan 0.000 0.484 270 V N 3.148 123.041 119.914 -0.036 0.000 2.409 270 V HA 0.338 4.458 4.120 -0.001 0.000 0.290 270 V C 0.058 176.152 176.094 0.000 0.000 1.017 270 V CA -0.673 61.571 62.300 -0.092 0.000 0.841 270 V CB 1.427 33.072 31.823 -0.296 0.000 1.003 270 V HN 0.916 nan 8.190 nan 0.000 0.426 271 K N 2.691 123.121 120.400 0.049 0.000 2.201 271 K HA 0.594 4.914 4.320 -0.001 0.000 0.278 271 K C -0.243 176.574 176.600 0.361 0.000 1.027 271 K CA -0.040 56.347 56.287 0.166 0.000 0.909 271 K CB 1.424 33.987 32.500 0.106 0.000 1.062 271 K HN 0.765 nan 8.250 nan 0.000 0.465 272 T N 2.815 117.594 114.554 0.376 0.000 2.910 272 T HA 0.640 4.989 4.350 -0.001 0.000 0.287 272 T C -1.431 173.395 174.700 0.210 0.000 1.050 272 T CA -0.768 61.543 62.100 0.352 0.000 1.011 272 T CB 1.036 70.057 68.868 0.254 0.000 1.195 272 T HN 0.523 nan 8.240 nan 0.000 0.540 281 E N 1.005 121.286 120.200 0.135 0.000 2.106 281 E HA -0.206 4.144 4.350 -0.001 0.000 0.192 281 E C 1.827 178.488 176.600 0.101 0.000 0.984 281 E CA 1.749 58.213 56.400 0.107 0.000 0.806 281 E CB 0.142 29.880 29.700 0.063 0.000 0.750 281 E HN 0.726 nan 8.360 nan 0.000 0.458 282 E N -0.370 119.892 120.200 0.103 0.000 2.106 282 E HA -0.154 4.195 4.350 -0.001 0.000 0.192 282 E C 1.775 178.437 176.600 0.103 0.000 0.984 282 E CA 0.774 57.219 56.400 0.074 0.000 0.806 282 E CB -0.138 29.592 29.700 0.051 0.000 0.750 282 E HN 0.289 nan 8.360 nan 0.000 0.458 283 F N 1.209 121.177 119.950 0.031 0.000 2.146 283 F HA -0.159 4.367 4.527 -0.000 0.000 0.298 283 F C 1.926 177.732 175.800 0.010 0.000 1.096 283 F CA 1.161 59.188 58.000 0.044 0.000 1.275 283 F CB 0.050 39.123 39.000 0.122 0.000 1.008 283 F HN -0.077 nan 8.300 nan 0.000 0.480 284 L N 0.214 121.597 121.223 0.266 0.000 2.093 284 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 284 L C 2.452 179.311 176.870 -0.017 0.000 1.085 284 L CA 1.645 56.541 54.840 0.094 0.000 0.755 284 L CB -0.687 41.421 42.059 0.083 0.000 0.904 284 L HN 0.120 nan 8.230 nan 0.000 0.435 285 K N 0.586 120.983 120.400 -0.004 0.000 2.097 285 K HA -0.253 4.067 4.320 -0.001 0.000 0.206 285 K C 2.041 178.588 176.600 -0.088 0.000 1.049 285 K CA 1.604 57.870 56.287 -0.035 0.000 0.933 285 K CB 0.009 32.500 32.500 -0.015 0.000 0.717 285 K HN 0.264 nan 8.250 nan 0.000 0.442 286 E N -0.070 120.049 120.200 -0.136 0.000 2.051 286 E HA -0.204 4.146 4.350 -0.001 0.000 0.192 286 E C 1.831 178.272 176.600 -0.265 0.000 0.991 286 E CA 1.095 57.367 56.400 -0.214 0.000 0.799 286 E CB -0.210 29.318 29.700 -0.286 0.000 0.748 286 E HN 0.426 nan 8.360 nan 0.000 0.449 287 A N 1.352 123.992 122.820 -0.299 0.000 1.892 287 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 287 A C 2.434 179.863 177.584 -0.257 0.000 1.188 287 A CA 2.236 54.097 52.037 -0.292 0.000 0.631 287 A CB -0.987 17.869 19.000 -0.240 0.000 0.822 287 A HN 0.453 nan 8.150 nan 0.000 0.447 288 A N -0.865 121.850 122.820 -0.174 0.000 1.902 288 A HA 0.014 4.333 4.320 -0.001 0.000 0.217 288 A C 2.250 179.759 177.584 -0.125 0.000 1.181 288 A CA 1.761 53.720 52.037 -0.130 0.000 0.623 288 A CB -0.933 18.029 19.000 -0.062 0.000 0.818 288 A HN 0.411 nan 8.150 nan 0.000 0.443 289 V N -0.025 119.821 119.914 -0.114 0.000 2.343 289 V HA -0.311 3.809 4.120 -0.001 0.000 0.247 289 V C 2.637 178.585 176.094 -0.243 0.000 1.051 289 V CA 2.273 64.516 62.300 -0.096 0.000 1.036 289 V CB -0.657 31.113 31.823 -0.090 0.000 0.654 289 V HN 0.586 nan 8.190 nan 0.000 0.451 290 M N -0.739 118.679 119.600 -0.303 0.000 2.229 290 M HA -0.182 4.298 4.480 -0.001 0.000 0.264 290 M C 2.098 178.129 176.300 -0.448 0.000 1.063 290 M CA 1.654 56.732 55.300 -0.369 0.000 1.114 290 M CB -0.465 31.907 32.600 -0.380 0.000 1.387 290 M HN 0.223 nan 8.290 nan 0.000 0.420 291 K N -0.012 120.081 120.400 -0.511 0.000 2.360 291 K HA -0.114 4.206 4.320 -0.001 0.000 0.201 291 K C 1.462 177.954 176.600 -0.181 0.000 1.046 291 K CA 0.692 56.619 56.287 -0.601 0.000 0.945 291 K CB -0.000 32.168 32.500 -0.554 0.000 0.750 291 K HN 0.240 nan 8.250 nan 0.000 0.464 292 E N 0.549 120.682 120.200 -0.111 0.000 2.447 292 E HA 0.066 4.416 4.350 -0.001 0.000 0.195 292 E C 0.714 177.346 176.600 0.052 0.000 1.028 292 E CA 0.278 56.702 56.400 0.040 0.000 0.876 292 E CB 0.184 29.978 29.700 0.156 0.000 0.885 292 E HN 0.436 nan 8.360 nan 0.000 0.500 293 I N -1.723 118.809 120.570 -0.063 0.000 2.474 293 I HA 0.575 4.745 4.170 -0.001 0.000 0.294 293 I C -0.530 175.590 176.117 0.005 0.000 1.005 293 I CA -1.062 60.253 61.300 0.026 0.000 1.113 293 I CB 1.953 39.855 38.000 -0.165 0.000 1.289 293 I HN -0.297 nan 8.210 nan 0.000 0.436 294 K N 5.217 125.633 120.400 0.027 0.000 2.581 294 K HA 0.492 4.812 4.320 -0.001 0.000 0.249 294 K C -1.734 174.652 176.600 -0.358 0.000 0.966 294 K CA -0.531 55.698 56.287 -0.097 0.000 0.811 294 K CB 1.343 33.852 32.500 0.015 0.000 1.223 294 K HN 0.896 nan 8.250 nan 0.000 0.438 295 H N 3.858 122.663 119.070 -0.441 0.000 3.094 295 H HA 0.213 4.768 4.556 -0.001 0.000 0.346 295 H C -2.533 172.624 175.328 -0.286 0.000 1.238 295 H CA -1.357 54.372 56.048 -0.531 0.000 1.209 295 H CB 2.298 31.524 29.762 -0.895 0.000 1.911 295 H HN 0.379 nan 8.280 nan 0.000 0.540 296 P HA -0.021 nan 4.420 nan 0.000 0.221 296 P C -0.023 177.224 177.300 -0.088 0.000 1.145 296 P CA 1.311 64.241 63.100 -0.284 0.000 0.795 296 P CB 0.274 31.779 31.700 -0.324 0.000 0.775 297 N N -1.472 117.310 118.700 0.137 0.000 2.275 297 N HA 0.212 4.952 4.740 -0.001 0.000 0.236 297 N C -0.434 175.077 175.510 0.003 0.000 1.154 297 N CA -0.092 53.005 53.050 0.078 0.000 0.866 297 N CB 0.239 38.773 38.487 0.080 0.000 1.093 297 N HN 0.071 nan 8.380 nan 0.000 0.515 298 L N 0.722 121.939 121.223 -0.010 0.000 2.362 298 L HA 0.428 4.768 4.340 -0.001 0.000 0.275 298 L C -0.049 176.766 176.870 -0.091 0.000 0.998 298 L CA -1.113 53.674 54.840 -0.089 0.000 0.820 298 L CB 2.159 44.142 42.059 -0.126 0.000 1.270 298 L HN -0.097 nan 8.230 nan 0.000 0.415 299 V N 3.899 123.752 119.914 -0.102 0.000 2.681 299 V HA -0.122 3.998 4.120 -0.001 0.000 0.306 299 V C 0.360 176.402 176.094 -0.088 0.000 1.077 299 V CA 0.406 62.655 62.300 -0.085 0.000 1.224 299 V CB 1.080 32.855 31.823 -0.080 0.000 0.879 299 V HN 0.886 nan 8.190 nan 0.000 0.494 300 Q N 5.467 125.233 119.800 -0.057 0.000 2.314 300 Q HA 0.317 4.657 4.340 -0.001 0.000 0.257 300 Q C -0.485 175.491 176.000 -0.041 0.000 0.975 300 Q CA -0.829 54.951 55.803 -0.039 0.000 0.933 300 Q CB 1.229 29.969 28.738 0.003 0.000 1.195 300 Q HN 0.800 nan 8.270 nan 0.000 0.426 301 L N 4.847 126.008 121.223 -0.103 0.000 2.499 301 L HA 0.006 4.346 4.340 -0.001 0.000 0.273 301 L C -0.194 176.700 176.870 0.040 0.000 1.195 301 L CA 0.832 55.582 54.840 -0.150 0.000 0.882 301 L CB 0.509 42.315 42.059 -0.421 0.000 1.133 301 L HN 0.889 nan 8.230 nan 0.000 0.483 302 L N 4.478 125.734 121.223 0.055 0.000 2.575 302 L HA 0.522 4.862 4.340 -0.001 0.000 0.228 302 L C 0.897 177.872 176.870 0.176 0.000 1.075 302 L CA 0.308 55.234 54.840 0.144 0.000 0.867 302 L CB -0.074 41.967 42.059 -0.031 0.000 1.097 302 L HN 0.848 nan 8.230 nan 0.000 0.485 303 G N 0.023 108.886 108.800 0.106 0.000 2.355 303 G HA2 0.439 4.399 3.960 -0.001 0.000 0.296 303 G HA3 0.439 4.399 3.960 -0.001 0.000 0.296 303 G C -1.825 173.090 174.900 0.025 0.000 1.507 303 G CA -0.034 45.133 45.100 0.113 0.000 0.823 303 G HN -0.130 nan 8.290 nan 0.000 0.569 304 V N -3.390 116.555 119.914 0.051 0.000 3.102 304 V HA 0.866 4.985 4.120 -0.001 0.000 0.312 304 V C -0.503 175.609 176.094 0.030 0.000 1.135 304 V CA -1.150 61.168 62.300 0.030 0.000 1.022 304 V CB 1.674 33.483 31.823 -0.023 0.000 1.056 304 V HN 1.294 nan 8.190 nan 0.000 0.436 305 C N 2.240 121.569 119.300 0.047 0.000 2.534 305 C HA 0.703 5.162 4.460 -0.001 0.000 0.309 305 C C 0.927 175.870 174.990 -0.079 0.000 1.072 305 C CA 0.339 59.329 59.018 -0.046 0.000 1.441 305 C CB -0.104 27.539 27.740 -0.162 0.000 1.906 305 C HN 1.120 nan 8.230 nan 0.000 0.429 306 T N -1.807 112.629 114.554 -0.197 0.000 3.337 306 T HA 0.156 4.506 4.350 -0.001 0.000 0.299 306 T C 1.158 175.607 174.700 -0.417 0.000 0.998 306 T CA -0.212 61.531 62.100 -0.594 0.000 0.948 306 T CB -0.008 68.487 68.868 -0.622 0.000 1.170 306 T HN 0.359 nan 8.240 nan 0.000 0.508 307 R N 1.789 122.210 120.500 -0.132 0.000 2.057 307 R HA 0.239 4.578 4.340 -0.001 0.000 0.229 307 R C 0.519 176.869 176.300 0.084 0.000 1.136 307 R CA 1.308 57.387 56.100 -0.035 0.000 0.952 307 R CB 0.110 30.396 30.300 -0.024 0.000 0.848 307 R HN 0.642 nan 8.270 nan 0.000 0.430 308 E N -1.217 119.082 120.200 0.166 0.000 2.446 308 E HA 0.365 4.715 4.350 -0.001 0.000 0.276 308 E C -2.700 174.039 176.600 0.231 0.000 0.969 308 E CA -2.365 54.152 56.400 0.195 0.000 0.800 308 E CB 1.804 31.532 29.700 0.047 0.000 1.341 308 E HN -0.101 nan 8.360 nan 0.000 0.460 309 P HA 0.164 nan 4.420 nan 0.000 0.274 309 P C -2.423 174.775 177.300 -0.171 0.000 1.237 309 P CA -1.057 61.871 63.100 -0.286 0.000 0.793 309 P CB -0.336 31.121 31.700 -0.405 0.000 0.977 310 P HA 0.231 nan 4.420 nan 0.000 0.280 310 P C -0.653 176.577 177.300 -0.116 0.000 1.244 310 P CA -0.150 62.816 63.100 -0.222 0.000 0.784 310 P CB 0.465 32.102 31.700 -0.106 0.000 0.913 311 F N 1.919 121.728 119.950 -0.235 0.000 2.471 311 F HA 0.190 4.717 4.527 -0.000 0.000 0.353 311 F C 0.722 176.608 175.800 0.144 0.000 1.113 311 F CA -0.364 57.524 58.000 -0.186 0.000 1.262 311 F CB 0.499 39.248 39.000 -0.417 0.000 1.146 311 F HN 0.236 nan 8.300 nan 0.000 0.578 312 Y N 3.179 123.662 120.300 0.306 0.000 2.446 312 Y HA 0.555 5.105 4.550 -0.001 0.000 0.345 312 Y C -0.205 175.857 175.900 0.270 0.000 0.984 312 Y CA -1.362 56.908 58.100 0.283 0.000 1.058 312 Y CB 2.279 40.805 38.460 0.109 0.000 1.220 312 Y HN 0.275 nan 8.280 nan 0.000 0.455 313 I N 4.605 125.382 120.570 0.345 0.000 2.389 313 I HA 0.334 4.504 4.170 -0.001 0.000 0.288 313 I C -0.974 175.143 176.117 0.000 0.000 0.999 313 I CA -0.539 60.786 61.300 0.041 0.000 1.129 313 I CB 1.501 39.383 38.000 -0.197 0.000 1.288 313 I HN 0.381 nan 8.210 nan 0.000 0.444 314 I N 5.882 126.429 120.570 -0.037 0.000 2.378 314 I HA 0.428 4.598 4.170 -0.001 0.000 0.291 314 I C 0.456 176.527 176.117 -0.076 0.000 0.992 314 I CA -0.054 61.204 61.300 -0.070 0.000 1.154 314 I CB 1.865 39.791 38.000 -0.124 0.000 1.315 314 I HN 0.609 nan 8.210 nan 0.000 0.448 315 T N 1.148 115.674 114.554 -0.046 0.000 2.910 315 T HA 0.554 4.903 4.350 -0.001 0.000 0.287 315 T C -0.286 174.434 174.700 0.033 0.000 1.050 315 T CA -1.027 61.059 62.100 -0.024 0.000 1.011 315 T CB 1.338 70.183 68.868 -0.038 0.000 1.195 315 T HN 0.631 nan 8.240 nan 0.000 0.540 316 E N 0.320 120.552 120.200 0.054 0.000 2.438 316 E HA 0.229 4.579 4.350 -0.001 0.000 0.261 316 E C -1.162 175.505 176.600 0.113 0.000 1.103 316 E CA -0.760 55.700 56.400 0.099 0.000 0.959 316 E CB 0.293 30.033 29.700 0.067 0.000 0.958 316 E HN 0.539 nan 8.360 nan 0.000 0.447 317 F N 2.337 122.280 119.950 -0.012 0.000 2.420 317 F HA 0.328 4.855 4.527 -0.000 0.000 0.342 317 F C -0.552 175.227 175.800 -0.035 0.000 1.113 317 F CA -1.112 56.866 58.000 -0.037 0.000 1.059 317 F CB 1.257 40.238 39.000 -0.031 0.000 1.128 317 F HN 0.334 nan 8.300 nan 0.000 0.475 318 M N 6.058 125.296 119.600 -0.603 0.000 2.088 318 M HA 0.162 4.641 4.480 -0.001 0.000 0.346 318 M C 1.118 177.116 176.300 -0.504 0.000 1.111 318 M CA -0.218 54.858 55.300 -0.373 0.000 1.017 318 M CB 1.163 33.617 32.600 -0.243 0.000 1.568 318 M HN 0.722 nan 8.290 nan 0.000 0.445 319 T N 2.048 116.446 114.554 -0.259 0.000 2.699 319 T HA -0.181 4.169 4.350 -0.001 0.000 0.268 319 T C 1.114 175.547 174.700 -0.446 0.000 1.036 319 T CA 2.073 63.995 62.100 -0.296 0.000 1.147 319 T CB -0.219 68.400 68.868 -0.415 0.000 0.862 319 T HN 0.575 nan 8.240 nan 0.000 0.446 320 Y N 0.947 121.207 120.300 -0.066 0.000 2.457 320 Y HA 0.402 4.952 4.550 -0.000 0.000 0.263 320 Y C 1.721 177.628 175.900 0.012 0.000 1.164 320 Y CA -0.110 58.000 58.100 0.016 0.000 1.274 320 Y CB -0.125 38.330 38.460 -0.009 0.000 1.097 320 Y HN 0.427 nan 8.280 nan 0.000 0.523 321 G N 1.433 110.214 108.800 -0.032 0.000 2.642 321 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.231 321 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.231 321 G C -0.479 174.473 174.900 0.087 0.000 1.338 321 G CA -0.406 44.690 45.100 -0.006 0.000 0.883 321 G HN 0.597 nan 8.290 nan 0.000 0.570 322 N N -0.214 118.595 118.700 0.181 0.000 2.518 322 N HA 0.402 5.141 4.740 -0.001 0.000 0.266 322 N C 1.339 176.981 175.510 0.221 0.000 1.196 322 N CA 0.084 53.276 53.050 0.237 0.000 0.947 322 N CB 1.174 39.864 38.487 0.338 0.000 1.098 322 N HN 0.989 nan 8.380 nan 0.000 0.450 323 L N 1.938 123.272 121.223 0.185 0.000 2.079 323 L HA -0.069 4.271 4.340 -0.001 0.000 0.210 323 L C 1.686 178.693 176.870 0.228 0.000 1.081 323 L CA 1.386 56.337 54.840 0.186 0.000 0.752 323 L CB -0.969 41.155 42.059 0.108 0.000 0.896 323 L HN 0.839 nan 8.230 nan 0.000 0.433 324 L N -0.468 120.877 121.223 0.203 0.000 1.976 324 L HA -0.218 4.122 4.340 -0.001 0.000 0.209 324 L C 2.128 179.109 176.870 0.185 0.000 1.071 324 L CA 2.076 57.031 54.840 0.192 0.000 0.746 324 L CB -1.033 41.137 42.059 0.184 0.000 0.890 324 L HN 0.308 nan 8.230 nan 0.000 0.432 325 D N -1.704 118.806 120.400 0.183 0.000 2.144 325 D HA -0.251 4.389 4.640 -0.001 0.000 0.199 325 D C 2.026 178.432 176.300 0.176 0.000 0.984 325 D CA 1.517 55.613 54.000 0.159 0.000 0.834 325 D CB -0.315 40.573 40.800 0.147 0.000 0.955 325 D HN 0.484 nan 8.370 nan 0.000 0.465 326 Y N 1.467 121.835 120.300 0.114 0.000 2.128 326 Y HA -0.188 4.361 4.550 -0.001 0.000 0.284 326 Y C 2.245 178.209 175.900 0.106 0.000 1.154 326 Y CA 1.375 59.541 58.100 0.110 0.000 1.149 326 Y CB -0.431 38.096 38.460 0.112 0.000 0.976 326 Y HN -0.100 nan 8.280 nan 0.000 0.505 327 L N -0.249 121.067 121.223 0.154 0.000 2.083 327 L HA -0.225 4.115 4.340 -0.001 0.000 0.209 327 L C 2.542 179.470 176.870 0.097 0.000 1.083 327 L CA 1.559 56.478 54.840 0.133 0.000 0.752 327 L CB -0.448 41.709 42.059 0.162 0.000 0.899 327 L HN 0.141 nan 8.230 nan 0.000 0.433 328 R N -0.160 120.386 120.500 0.077 0.000 2.115 328 R HA -0.100 4.240 4.340 -0.001 0.000 0.226 328 R C 1.673 177.965 176.300 -0.013 0.000 1.100 328 R CA 1.031 57.161 56.100 0.051 0.000 0.980 328 R CB -0.056 30.286 30.300 0.070 0.000 0.875 328 R HN 0.436 nan 8.270 nan 0.000 0.445 329 E N 0.007 120.181 120.200 -0.044 0.000 2.474 329 E HA 0.011 4.360 4.350 -0.001 0.000 0.195 329 E C 0.487 176.998 176.600 -0.149 0.000 1.039 329 E CA -0.186 56.172 56.400 -0.071 0.000 0.881 329 E CB 0.366 30.053 29.700 -0.021 0.000 0.970 329 E HN 0.342 nan 8.360 nan 0.000 0.486 330 C N 1.000 120.155 119.300 -0.241 0.000 2.580 330 C HA 0.308 4.768 4.460 -0.001 0.000 0.371 330 C C 0.649 175.522 174.990 -0.195 0.000 1.308 330 C CA -1.416 57.407 59.018 -0.325 0.000 2.428 330 C CB 0.181 27.639 27.740 -0.471 0.000 2.529 330 C HN 0.158 nan 8.230 nan 0.000 0.657 331 N N 1.216 119.828 118.700 -0.147 0.000 2.399 331 N HA 0.154 4.894 4.740 -0.001 0.000 0.259 331 N C 1.107 176.554 175.510 -0.105 0.000 1.160 331 N CA 0.048 53.036 53.050 -0.103 0.000 0.946 331 N CB 0.071 38.528 38.487 -0.051 0.000 1.156 331 N HN 0.718 nan 8.380 nan 0.000 0.489 332 R N 1.865 122.259 120.500 -0.177 0.000 2.193 332 R HA -0.082 4.258 4.340 -0.001 0.000 0.229 332 R C 1.132 177.390 176.300 -0.069 0.000 1.110 332 R CA 0.906 56.882 56.100 -0.207 0.000 0.988 332 R CB 0.150 30.168 30.300 -0.469 0.000 0.871 332 R HN 0.654 nan 8.270 nan 0.000 0.458 333 Q N 0.536 120.304 119.800 -0.054 0.000 2.119 333 Q HA -0.165 4.175 4.340 -0.001 0.000 0.201 333 Q C 1.848 177.857 176.000 0.014 0.000 0.972 333 Q CA 1.172 56.966 55.803 -0.015 0.000 0.847 333 Q CB -0.045 28.683 28.738 -0.016 0.000 0.903 333 Q HN 0.499 nan 8.270 nan 0.000 0.433 334 E N 0.513 120.727 120.200 0.023 0.000 2.072 334 E HA -0.070 4.280 4.350 -0.001 0.000 0.190 334 E C 0.070 176.703 176.600 0.054 0.000 0.982 334 E CA 0.578 57.017 56.400 0.066 0.000 0.803 334 E CB 0.500 30.256 29.700 0.093 0.000 0.755 334 E HN 0.019 nan 8.360 nan 0.000 0.453 335 V N 3.366 123.304 119.914 0.040 0.000 2.174 335 V HA 0.081 4.201 4.120 -0.001 0.000 0.259 335 V C 0.242 176.407 176.094 0.118 0.000 1.261 335 V CA -0.175 62.141 62.300 0.026 0.000 1.137 335 V CB -0.031 31.853 31.823 0.102 0.000 1.290 335 V HN 0.215 nan 8.190 nan 0.000 0.486 336 S N 2.711 118.444 115.700 0.056 0.000 2.686 336 S HA 0.643 5.113 4.470 -0.001 0.000 0.270 336 S C 1.630 176.266 174.600 0.060 0.000 1.194 336 S CA 0.025 58.273 58.200 0.080 0.000 0.990 336 S CB 1.649 64.878 63.200 0.047 0.000 1.029 336 S HN 0.628 nan 8.310 nan 0.000 0.560 337 A N 0.296 123.151 122.820 0.057 0.000 1.917 337 A HA -0.072 4.247 4.320 -0.001 0.000 0.219 337 A C 2.230 179.835 177.584 0.035 0.000 1.182 337 A CA 1.890 53.943 52.037 0.026 0.000 0.633 337 A CB -1.385 17.634 19.000 0.031 0.000 0.819 337 A HN 1.074 nan 8.150 nan 0.000 0.448 338 V N -0.320 119.628 119.914 0.057 0.000 2.515 338 V HA -0.164 3.955 4.120 -0.001 0.000 0.250 338 V C 2.373 178.548 176.094 0.136 0.000 1.058 338 V CA 2.225 64.589 62.300 0.107 0.000 1.064 338 V CB -0.330 31.549 31.823 0.094 0.000 0.675 338 V HN 0.337 nan 8.190 nan 0.000 0.461 339 V N 0.280 120.229 119.914 0.058 0.000 2.343 339 V HA -0.251 3.869 4.120 -0.001 0.000 0.247 339 V C 2.439 178.527 176.094 -0.010 0.000 1.051 339 V CA 2.327 64.635 62.300 0.014 0.000 1.036 339 V CB -0.640 31.053 31.823 -0.217 0.000 0.654 339 V HN 0.508 nan 8.190 nan 0.000 0.451 340 L N -0.655 120.528 121.223 -0.065 0.000 2.013 340 L HA -0.228 4.112 4.340 -0.001 0.000 0.212 340 L C 2.544 179.345 176.870 -0.114 0.000 1.073 340 L CA 1.464 56.224 54.840 -0.133 0.000 0.753 340 L CB -0.805 41.131 42.059 -0.205 0.000 0.890 340 L HN 0.356 nan 8.230 nan 0.000 0.432 341 L N -0.494 120.714 121.223 -0.026 0.000 1.990 341 L HA -0.307 4.032 4.340 -0.001 0.000 0.213 341 L C 2.568 179.390 176.870 -0.080 0.000 1.072 341 L CA 1.987 56.828 54.840 0.000 0.000 0.755 341 L CB -1.031 41.137 42.059 0.182 0.000 0.889 341 L HN 0.201 nan 8.230 nan 0.000 0.432 342 Y N -0.039 120.159 120.300 -0.169 0.000 2.128 342 Y HA -0.295 4.254 4.550 -0.001 0.000 0.284 342 Y C 2.428 178.133 175.900 -0.325 0.000 1.154 342 Y CA 2.257 60.111 58.100 -0.410 0.000 1.149 342 Y CB -0.521 37.809 38.460 -0.216 0.000 0.976 342 Y HN 0.282 nan 8.280 nan 0.000 0.505 343 M N -0.465 118.939 119.600 -0.327 0.000 2.108 343 M HA -0.220 4.260 4.480 -0.001 0.000 0.261 343 M C 2.460 178.562 176.300 -0.329 0.000 1.066 343 M CA 1.866 56.945 55.300 -0.368 0.000 1.107 343 M CB -0.749 31.723 32.600 -0.214 0.000 1.356 343 M HN 0.385 nan 8.290 nan 0.000 0.406 344 A N 0.035 122.641 122.820 -0.357 0.000 1.898 344 A HA -0.124 4.196 4.320 -0.001 0.000 0.216 344 A C 2.211 179.499 177.584 -0.492 0.000 1.181 344 A CA 2.116 53.887 52.037 -0.443 0.000 0.620 344 A CB -1.087 17.445 19.000 -0.779 0.000 0.819 344 A HN 0.462 nan 8.150 nan 0.000 0.442 345 T N 0.154 114.381 114.554 -0.544 0.000 2.708 345 T HA -0.202 4.147 4.350 -0.001 0.000 0.266 345 T C 2.070 176.709 174.700 -0.101 0.000 1.037 345 T CA 1.778 63.707 62.100 -0.286 0.000 1.146 345 T CB -0.323 68.375 68.868 -0.282 0.000 0.865 345 T HN 0.612 nan 8.240 nan 0.000 0.435 346 Q N 0.133 119.787 119.800 -0.244 0.000 2.096 346 Q HA -0.060 4.279 4.340 -0.001 0.000 0.204 346 Q C 2.362 178.295 176.000 -0.111 0.000 0.982 346 Q CA 1.323 57.011 55.803 -0.191 0.000 0.850 346 Q CB -0.409 28.103 28.738 -0.376 0.000 0.901 346 Q HN 0.525 nan 8.270 nan 0.000 0.422 347 I N 0.523 121.032 120.570 -0.102 0.000 2.252 347 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 347 I C 2.559 178.615 176.117 -0.101 0.000 1.102 347 I CA 1.318 62.592 61.300 -0.044 0.000 1.385 347 I CB -0.260 37.802 38.000 0.104 0.000 1.064 347 I HN 0.215 nan 8.210 nan 0.000 0.414 348 S N -0.950 114.715 115.700 -0.059 0.000 2.428 348 S HA -0.153 4.317 4.470 -0.001 0.000 0.230 348 S C 2.121 176.657 174.600 -0.106 0.000 1.014 348 S CA 1.208 59.306 58.200 -0.171 0.000 0.957 348 S CB -0.415 62.815 63.200 0.049 0.000 0.784 348 S HN 0.376 nan 8.310 nan 0.000 0.499 349 S N 2.038 117.721 115.700 -0.029 0.000 2.359 349 S HA -0.024 4.446 4.470 -0.001 0.000 0.224 349 S C 2.169 176.527 174.600 -0.404 0.000 1.035 349 S CA 1.304 59.358 58.200 -0.244 0.000 1.018 349 S CB -0.969 62.200 63.200 -0.051 0.000 0.876 349 S HN 0.802 nan 8.310 nan 0.000 0.448 350 A N 1.488 124.045 122.820 -0.439 0.000 1.933 350 A HA -0.045 4.274 4.320 -0.001 0.000 0.218 350 A C 2.204 179.514 177.584 -0.457 0.000 1.175 350 A CA 1.675 53.341 52.037 -0.618 0.000 0.628 350 A CB -0.511 18.289 19.000 -0.332 0.000 0.814 350 A HN 0.547 nan 8.150 nan 0.000 0.444 351 M N -0.799 118.486 119.600 -0.525 0.000 2.236 351 M HA -0.040 4.440 4.480 -0.001 0.000 0.266 351 M C 1.965 177.927 176.300 -0.563 0.000 1.070 351 M CA 1.478 56.289 55.300 -0.815 0.000 1.137 351 M CB -1.334 30.156 32.600 -1.850 0.000 1.378 351 M HN 0.714 nan 8.290 nan 0.000 0.426 352 E N -0.241 119.763 120.200 -0.325 0.000 2.085 352 E HA -0.261 4.088 4.350 -0.001 0.000 0.194 352 E C 2.078 178.643 176.600 -0.058 0.000 0.994 352 E CA 1.383 57.739 56.400 -0.072 0.000 0.801 352 E CB -0.238 29.425 29.700 -0.062 0.000 0.743 352 E HN 0.480 nan 8.360 nan 0.000 0.453 353 Y N 1.213 121.360 120.300 -0.256 0.000 2.114 353 Y HA -0.207 4.343 4.550 -0.001 0.000 0.284 353 Y C 2.027 177.874 175.900 -0.089 0.000 1.143 353 Y CA 1.865 59.859 58.100 -0.178 0.000 1.135 353 Y CB -0.321 37.932 38.460 -0.344 0.000 0.980 353 Y HN 0.020 nan 8.280 nan 0.000 0.499 354 L N 0.309 121.469 121.223 -0.106 0.000 2.043 354 L HA -0.266 4.073 4.340 -0.001 0.000 0.212 354 L C 2.576 179.442 176.870 -0.006 0.000 1.075 354 L CA 2.024 56.831 54.840 -0.056 0.000 0.752 354 L CB -0.719 41.334 42.059 -0.010 0.000 0.891 354 L HN 0.374 nan 8.230 nan 0.000 0.432 355 E N 0.719 120.914 120.200 -0.009 0.000 2.038 355 E HA -0.301 4.049 4.350 -0.001 0.000 0.195 355 E C 2.281 178.881 176.600 0.000 0.000 1.000 355 E CA 1.563 58.004 56.400 0.067 0.000 0.803 355 E CB 0.003 29.798 29.700 0.158 0.000 0.750 355 E HN 0.290 nan 8.360 nan 0.000 0.448 356 K N 0.556 120.923 120.400 -0.054 0.000 2.063 356 K HA -0.167 4.153 4.320 -0.001 0.000 0.208 356 K C 1.707 178.237 176.600 -0.117 0.000 1.048 356 K CA 1.454 57.695 56.287 -0.077 0.000 0.928 356 K CB 0.036 32.481 32.500 -0.092 0.000 0.713 356 K HN -0.008 nan 8.250 nan 0.000 0.442 357 K N 0.519 120.812 120.400 -0.180 0.000 2.487 357 K HA 0.027 4.347 4.320 -0.001 0.000 0.192 357 K C -0.125 176.380 176.600 -0.159 0.000 1.027 357 K CA 0.172 56.381 56.287 -0.130 0.000 1.054 357 K CB 0.060 32.514 32.500 -0.078 0.000 0.824 357 K HN 0.266 nan 8.250 nan 0.000 0.510 358 N N 0.042 118.673 118.700 -0.114 0.000 2.747 358 N HA -0.188 4.552 4.740 -0.001 0.000 0.249 358 N C -0.714 174.640 175.510 -0.260 0.000 1.107 358 N CA 1.056 54.010 53.050 -0.159 0.000 0.707 358 N CB -1.590 36.774 38.487 -0.205 0.000 1.054 358 N HN 0.099 nan 8.380 nan 0.000 0.555 359 F N 0.350 120.265 119.950 -0.058 0.000 2.408 359 F HA 0.650 5.176 4.527 -0.001 0.000 0.325 359 F C 1.224 177.029 175.800 0.009 0.000 1.082 359 F CA -0.605 57.372 58.000 -0.039 0.000 1.032 359 F CB 1.067 40.028 39.000 -0.066 0.000 1.259 359 F HN -0.175 nan 8.300 nan 0.000 0.503 360 I N 0.866 121.591 120.570 0.257 0.000 2.608 360 I HA 0.186 4.356 4.170 -0.001 0.000 0.295 360 I C 0.570 176.802 176.117 0.192 0.000 1.049 360 I CA -0.608 60.824 61.300 0.219 0.000 1.063 360 I CB 2.015 40.132 38.000 0.195 0.000 1.248 360 I HN 0.661 nan 8.210 nan 0.000 0.424 361 H N 5.381 124.523 119.070 0.120 0.000 2.329 361 H HA 0.172 4.728 4.556 -0.000 0.000 0.306 361 H C 1.027 176.392 175.328 0.061 0.000 1.062 361 H CA 1.743 57.824 56.048 0.055 0.000 1.364 361 H CB 0.548 30.332 29.762 0.037 0.000 1.409 361 H HN 0.637 nan 8.280 nan 0.000 0.519 362 R N -0.836 119.877 120.500 0.355 0.000 3.405 362 R HA -0.162 4.177 4.340 -0.001 0.000 0.458 362 R C -0.544 175.961 176.300 0.342 0.000 0.589 362 R CA 1.324 57.589 56.100 0.275 0.000 1.480 362 R CB -1.459 28.820 30.300 -0.036 0.000 2.107 362 R HN 0.373 nan 8.270 nan 0.000 0.379 363 D N 0.410 121.113 120.400 0.504 0.000 3.100 363 D HA 0.172 4.812 4.640 -0.001 0.000 0.350 363 D C -1.294 175.098 176.300 0.153 0.000 1.310 363 D CA -0.361 53.840 54.000 0.334 0.000 0.741 363 D CB 0.326 41.288 40.800 0.270 0.000 1.248 363 D HN 0.029 nan 8.370 nan 0.000 0.527 364 L N 1.606 122.821 121.223 -0.013 0.000 2.367 364 L HA 0.755 5.095 4.340 -0.001 0.000 0.275 364 L C -0.456 176.410 176.870 -0.006 0.000 1.129 364 L CA 0.282 54.969 54.840 -0.255 0.000 0.839 364 L CB 0.732 42.729 42.059 -0.103 0.000 1.133 364 L HN 0.294 nan 8.230 nan 0.000 0.453 365 A N 3.664 126.449 122.820 -0.059 0.000 2.549 365 A HA 0.634 4.954 4.320 -0.001 0.000 0.291 365 A C 0.256 177.861 177.584 0.036 0.000 1.034 365 A CA -0.131 51.891 52.037 -0.025 0.000 0.655 365 A CB -0.003 18.644 19.000 -0.588 0.000 1.299 365 A HN 1.048 nan 8.150 nan 0.000 0.427 366 A N 0.467 123.381 122.820 0.157 0.000 2.015 366 A HA -0.069 4.251 4.320 -0.001 0.000 0.219 366 A C 1.837 179.497 177.584 0.126 0.000 1.163 366 A CA 1.788 53.907 52.037 0.137 0.000 0.646 366 A CB -0.574 18.537 19.000 0.185 0.000 0.806 366 A HN 1.114 nan 8.150 nan 0.000 0.448 367 R N -0.950 119.610 120.500 0.099 0.000 2.285 367 R HA 0.030 4.370 4.340 -0.001 0.000 0.213 367 R C 0.361 176.824 176.300 0.272 0.000 1.068 367 R CA 1.351 57.548 56.100 0.162 0.000 1.004 367 R CB -0.333 30.020 30.300 0.088 0.000 0.873 367 R HN 0.274 nan 8.270 nan 0.000 0.467 368 N N 0.116 118.874 118.700 0.096 0.000 2.234 368 N HA 0.133 4.873 4.740 -0.001 0.000 0.227 368 N C -0.921 174.472 175.510 -0.196 0.000 1.151 368 N CA -0.137 52.832 53.050 -0.134 0.000 0.865 368 N CB 0.655 39.049 38.487 -0.154 0.000 1.066 368 N HN 0.159 nan 8.380 nan 0.000 0.515 369 C N 0.652 119.956 119.300 0.008 0.000 2.397 369 C HA 0.635 5.095 4.460 -0.001 0.000 0.343 369 C C 0.394 175.440 174.990 0.094 0.000 1.188 369 C CA -0.856 58.161 59.018 -0.001 0.000 1.992 369 C CB 1.080 28.814 27.740 -0.010 0.000 2.358 369 C HN 0.151 nan 8.230 nan 0.000 0.518 370 L N 1.407 122.651 121.223 0.036 0.000 2.323 370 L HA 0.831 5.171 4.340 -0.001 0.000 0.265 370 L C -0.904 175.933 176.870 -0.054 0.000 1.012 370 L CA -0.668 54.189 54.840 0.028 0.000 0.820 370 L CB 1.802 43.867 42.059 0.011 0.000 1.334 370 L HN 0.352 nan 8.230 nan 0.000 0.427 371 V N 0.555 120.417 119.914 -0.086 0.000 2.531 371 V HA 0.715 4.834 4.120 -0.001 0.000 0.301 371 V C 0.288 176.353 176.094 -0.049 0.000 1.034 371 V CA -0.407 61.797 62.300 -0.160 0.000 0.865 371 V CB 1.410 32.955 31.823 -0.463 0.000 0.995 371 V HN 0.907 nan 8.190 nan 0.000 0.424 372 G N 2.321 111.108 108.800 -0.021 0.000 2.938 372 G HA2 0.606 4.566 3.960 -0.001 0.000 0.258 372 G HA3 0.606 4.566 3.960 -0.001 0.000 0.258 372 G C -0.633 174.367 174.900 0.167 0.000 1.356 372 G CA -0.509 44.631 45.100 0.066 0.000 1.052 372 G HN 0.591 nan 8.290 nan 0.000 0.550 373 E N 0.284 120.574 120.200 0.150 0.000 2.418 373 E HA 0.099 4.449 4.350 -0.001 0.000 0.261 373 E C 0.442 177.056 176.600 0.023 0.000 1.070 373 E CA 0.255 56.746 56.400 0.153 0.000 0.931 373 E CB 0.161 29.922 29.700 0.101 0.000 0.954 373 E HN 0.421 nan 8.360 nan 0.000 0.439 374 N N 2.918 121.566 118.700 -0.086 0.000 2.721 374 N HA -0.280 4.460 4.740 -0.001 0.000 0.249 374 N C -0.847 174.633 175.510 -0.051 0.000 1.072 374 N CA 1.312 54.282 53.050 -0.133 0.000 0.710 374 N CB -1.934 36.569 38.487 0.027 0.000 0.993 374 N HN 0.765 nan 8.380 nan 0.000 0.547 375 H N -3.432 115.675 119.070 0.062 0.000 2.776 375 H HA -0.205 4.351 4.556 -0.000 0.000 0.300 375 H C 0.607 175.909 175.328 -0.043 0.000 1.161 375 H CA 0.708 56.762 56.048 0.010 0.000 1.147 375 H CB -1.178 28.679 29.762 0.159 0.000 1.366 375 H HN 0.387 nan 8.280 nan 0.000 0.397 376 L N 0.906 122.147 121.223 0.031 0.000 2.499 376 L HA 0.296 4.635 4.340 -0.001 0.000 0.273 376 L C -0.106 176.685 176.870 -0.132 0.000 1.195 376 L CA 0.161 54.968 54.840 -0.054 0.000 0.882 376 L CB 0.744 42.798 42.059 -0.009 0.000 1.133 376 L HN 0.119 nan 8.230 nan 0.000 0.483 377 V N 5.830 125.626 119.914 -0.197 0.000 2.540 377 V HA 0.525 4.644 4.120 -0.001 0.000 0.302 377 V C -0.214 175.800 176.094 -0.133 0.000 1.035 377 V CA -0.870 61.326 62.300 -0.173 0.000 0.873 377 V CB 1.822 33.518 31.823 -0.211 0.000 0.992 377 V HN 0.756 nan 8.190 nan 0.000 0.428 378 K N 2.951 123.291 120.400 -0.100 0.000 2.318 378 K HA 0.707 5.027 4.320 -0.001 0.000 0.249 378 K C -1.207 175.337 176.600 -0.095 0.000 0.942 378 K CA -0.836 55.397 56.287 -0.089 0.000 0.808 378 K CB 2.761 35.216 32.500 -0.075 0.000 1.189 378 K HN 0.391 nan 8.250 nan 0.000 0.428 379 V N 2.167 122.018 119.914 -0.106 0.000 2.546 379 V HA 0.464 4.583 4.120 -0.001 0.000 0.284 379 V C 0.027 176.035 176.094 -0.143 0.000 1.050 379 V CA -0.066 62.163 62.300 -0.117 0.000 0.981 379 V CB 1.073 32.830 31.823 -0.110 0.000 0.990 379 V HN 0.969 nan 8.190 nan 0.000 0.474 380 A N 3.759 126.441 122.820 -0.230 0.000 2.483 380 A HA 0.839 5.158 4.320 -0.001 0.000 0.286 380 A C -1.252 176.095 177.584 -0.395 0.000 1.207 380 A CA -0.515 51.281 52.037 -0.402 0.000 0.764 380 A CB 1.902 20.469 19.000 -0.722 0.000 1.341 380 A HN 0.660 nan 8.150 nan 0.000 0.428 381 D N -0.524 119.566 120.400 -0.517 0.000 2.386 381 D HA 0.432 5.072 4.640 -0.001 0.000 0.247 381 D C -0.853 175.292 176.300 -0.258 0.000 1.336 381 D CA -0.254 53.512 54.000 -0.389 0.000 0.976 381 D CB 0.215 40.757 40.800 -0.431 0.000 1.257 381 D HN 0.304 nan 8.370 nan 0.000 0.570 382 F N 1.556 121.512 119.950 0.009 0.000 2.797 382 F HA 0.236 4.763 4.527 -0.000 0.000 0.302 382 F C 1.946 177.742 175.800 -0.007 0.000 1.130 382 F CA -0.122 57.888 58.000 0.017 0.000 1.387 382 F CB 0.583 39.666 39.000 0.139 0.000 1.107 382 F HN 0.601 nan 8.300 nan 0.000 0.577 383 G N 1.680 110.531 108.800 0.085 0.000 2.350 383 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.298 383 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.298 383 G C 0.679 175.548 174.900 -0.052 0.000 1.037 383 G CA 0.104 45.196 45.100 -0.013 0.000 1.074 383 G HN 0.483 nan 8.290 nan 0.000 0.511 384 L N -0.107 121.074 121.223 -0.070 0.000 2.313 384 L HA -0.002 4.338 4.340 -0.001 0.000 0.214 384 L C 2.833 179.335 176.870 -0.614 0.000 1.119 384 L CA 1.090 55.831 54.840 -0.165 0.000 0.809 384 L CB -0.421 41.655 42.059 0.029 0.000 0.933 384 L HN 0.464 nan 8.230 nan 0.000 0.449 385 S N 0.575 115.765 115.700 -0.849 0.000 2.381 385 S HA -0.264 4.206 4.470 -0.001 0.000 0.230 385 S C 2.123 176.450 174.600 -0.454 0.000 1.052 385 S CA 1.731 59.390 58.200 -0.901 0.000 1.068 385 S CB -0.088 62.846 63.200 -0.442 0.000 0.918 385 S HN 0.421 nan 8.310 nan 0.000 0.448 386 R N -0.047 120.290 120.500 -0.273 0.000 2.148 386 R HA 0.056 4.396 4.340 -0.001 0.000 0.227 386 R C 2.088 178.317 176.300 -0.119 0.000 1.103 386 R CA 1.168 57.178 56.100 -0.150 0.000 0.983 386 R CB -0.256 29.991 30.300 -0.088 0.000 0.874 386 R HN 0.435 nan 8.270 nan 0.000 0.451 387 L N -0.538 120.602 121.223 -0.139 0.000 2.347 387 L HA 0.169 4.509 4.340 -0.001 0.000 0.196 387 L C 1.456 178.285 176.870 -0.068 0.000 1.072 387 L CA 0.069 54.857 54.840 -0.085 0.000 0.817 387 L CB -0.305 41.711 42.059 -0.071 0.000 1.029 387 L HN 0.009 nan 8.230 nan 0.000 0.478 391 D N 0.507 120.976 120.400 0.116 0.000 2.339 391 D HA 0.117 4.756 4.640 -0.001 0.000 0.217 391 D C 2.084 178.465 176.300 0.134 0.000 1.050 391 D CA 0.789 54.860 54.000 0.119 0.000 0.856 391 D CB 0.432 41.293 40.800 0.101 0.000 0.922 391 D HN 0.246 nan 8.370 nan 0.000 0.518 392 T N 0.046 114.680 114.554 0.133 0.000 2.674 392 T HA -0.142 4.207 4.350 -0.001 0.000 0.265 392 T C 0.494 175.131 174.700 -0.105 0.000 1.039 392 T CA 1.119 63.244 62.100 0.042 0.000 1.150 392 T CB -0.059 68.800 68.868 -0.016 0.000 0.864 392 T HN 0.102 nan 8.240 nan 0.000 0.427 393 Y N 0.962 121.323 120.300 0.101 0.000 2.341 393 Y HA 0.474 5.023 4.550 -0.000 0.000 0.337 393 Y C 0.252 176.227 175.900 0.125 0.000 1.014 393 Y CA -0.857 57.309 58.100 0.111 0.000 1.111 393 Y CB 1.359 39.854 38.460 0.059 0.000 1.194 393 Y HN -0.141 nan 8.280 nan 0.000 0.462 394 T N 2.885 117.616 114.554 0.295 0.000 2.807 394 T HA 0.667 5.017 4.350 -0.001 0.000 0.279 394 T C -0.275 174.599 174.700 0.289 0.000 0.993 394 T CA -0.770 61.477 62.100 0.244 0.000 0.970 394 T CB 0.999 69.987 68.868 0.200 0.000 0.950 394 T HN 0.748 nan 8.240 nan 0.000 0.441 395 A N 2.993 125.943 122.820 0.217 0.000 2.363 395 A HA 0.507 4.827 4.320 -0.001 0.000 0.270 395 A C -0.221 177.530 177.584 0.279 0.000 1.121 395 A CA -0.308 51.849 52.037 0.201 0.000 0.800 395 A CB 0.191 19.256 19.000 0.107 0.000 1.052 395 A HN 0.928 nan 8.150 nan 0.000 0.493 396 H N 1.897 121.110 119.070 0.237 0.000 3.018 396 H HA 0.440 4.996 4.556 -0.000 0.000 0.334 396 H C 0.166 175.604 175.328 0.184 0.000 0.983 396 H CA 0.289 56.460 56.048 0.206 0.000 1.363 396 H CB 1.306 31.197 29.762 0.215 0.000 1.668 396 H HN 1.490 nan 8.280 nan 0.000 0.513 397 A N 3.206 125.797 122.820 -0.382 0.000 2.364 397 A HA -0.175 4.144 4.320 -0.001 0.000 0.288 397 A C 1.646 179.216 177.584 -0.023 0.000 1.433 397 A CA 1.821 53.729 52.037 -0.216 0.000 0.757 397 A CB -2.038 16.789 19.000 -0.288 0.000 1.098 397 A HN 1.935 nan 8.150 nan 0.000 0.380 398 G N -2.799 105.997 108.800 -0.007 0.000 2.176 398 G HA2 0.231 4.191 3.960 -0.001 0.000 0.253 398 G HA3 0.231 4.191 3.960 -0.001 0.000 0.253 398 G C 0.592 175.490 174.900 -0.004 0.000 0.979 398 G CA 1.182 46.283 45.100 0.000 0.000 0.641 398 G HN 2.628 nan 8.290 nan 0.000 0.530 399 A N -0.370 122.465 122.820 0.025 0.000 2.384 399 A HA 0.839 5.159 4.320 -0.001 0.000 0.312 399 A C -0.241 177.260 177.584 -0.139 0.000 1.113 399 A CA -0.597 51.368 52.037 -0.119 0.000 0.779 399 A CB 1.443 20.326 19.000 -0.196 0.000 1.307 399 A HN 0.167 nan 8.150 nan 0.000 0.436 400 K N 0.657 120.883 120.400 -0.288 0.000 2.270 400 K HA 0.652 4.971 4.320 -0.001 0.000 0.255 400 K C -1.875 174.611 176.600 -0.190 0.000 0.936 400 K CA -0.048 56.193 56.287 -0.077 0.000 0.809 400 K CB 1.684 34.194 32.500 0.017 0.000 1.131 400 K HN 0.549 nan 8.250 nan 0.000 0.427 401 F N 2.246 122.357 119.950 0.269 0.000 2.565 401 F HA 0.307 4.834 4.527 -0.001 0.000 0.313 401 F C -2.039 173.872 175.800 0.184 0.000 1.091 401 F CA -2.449 55.709 58.000 0.263 0.000 0.915 401 F CB 1.922 41.037 39.000 0.192 0.000 1.208 401 F HN 0.255 nan 8.300 nan 0.000 0.453 402 P HA 0.126 nan 4.420 nan 0.000 0.256 402 P C 0.859 178.324 177.300 0.275 0.000 1.689 402 P CA -0.076 63.001 63.100 -0.037 0.000 1.124 402 P CB 0.138 31.588 31.700 -0.418 0.000 1.766 403 I N 2.547 123.250 120.570 0.221 0.000 2.194 403 I HA -0.239 3.931 4.170 -0.001 0.000 0.246 403 I C 1.840 178.019 176.117 0.103 0.000 1.093 403 I CA 1.676 63.047 61.300 0.118 0.000 1.355 403 I CB -1.115 36.900 38.000 0.026 0.000 1.046 403 I HN 0.312 nan 8.210 nan 0.000 0.413 404 K N -1.367 119.144 120.400 0.186 0.000 2.432 404 K HA -0.106 4.214 4.320 -0.001 0.000 0.196 404 K C 1.607 178.256 176.600 0.081 0.000 1.038 404 K CA 0.529 56.831 56.287 0.025 0.000 0.986 404 K CB 0.052 32.510 32.500 -0.071 0.000 0.782 404 K HN 0.422 nan 8.250 nan 0.000 0.485 405 W N 1.245 122.644 121.300 0.166 0.000 3.127 405 W HA 0.127 4.787 4.660 -0.000 0.000 0.344 405 W C -0.170 176.525 176.519 0.294 0.000 1.151 405 W CA -0.148 57.363 57.345 0.278 0.000 1.765 405 W CB 0.703 30.289 29.460 0.209 0.000 1.085 405 W HN -0.208 nan 8.180 nan 0.000 0.596 406 T N 1.459 116.194 114.554 0.302 0.000 2.767 406 T HA 0.502 4.852 4.350 -0.001 0.000 0.288 406 T C 0.392 174.831 174.700 -0.436 0.000 0.963 406 T CA -0.304 61.842 62.100 0.076 0.000 1.019 406 T CB 1.954 70.899 68.868 0.128 0.000 0.923 406 T HN -0.020 nan 8.240 nan 0.000 0.468 407 A N 5.406 127.832 122.820 -0.656 0.000 2.483 407 A HA 0.360 4.680 4.320 -0.001 0.000 0.238 407 A C -1.136 175.870 177.584 -0.964 0.000 1.070 407 A CA -1.086 50.194 52.037 -1.262 0.000 0.770 407 A CB -0.118 18.506 19.000 -0.626 0.000 1.008 407 A HN 0.506 nan 8.150 nan 0.000 0.497 408 P HA -0.217 nan 4.420 nan 0.000 0.216 408 P C 1.386 178.336 177.300 -0.583 0.000 1.153 408 P CA 1.746 64.351 63.100 -0.824 0.000 0.858 408 P CB 0.060 30.853 31.700 -1.513 0.000 0.789 409 E N -0.407 119.421 120.200 -0.620 0.000 2.268 409 E HA -0.093 4.257 4.350 -0.001 0.000 0.195 409 E C 1.549 177.930 176.600 -0.365 0.000 0.995 409 E CA 1.321 57.499 56.400 -0.371 0.000 0.836 409 E CB -1.012 28.577 29.700 -0.185 0.000 0.763 409 E HN 0.162 nan 8.360 nan 0.000 0.491 410 S N 1.180 116.570 115.700 -0.517 0.000 2.371 410 S HA 0.050 4.520 4.470 -0.001 0.000 0.224 410 S C 2.148 176.444 174.600 -0.507 0.000 1.029 410 S CA 0.715 58.502 58.200 -0.687 0.000 0.978 410 S CB -0.203 62.317 63.200 -1.133 0.000 0.833 410 S HN 0.198 nan 8.310 nan 0.000 0.466 411 L N 1.087 121.990 121.223 -0.533 0.000 2.056 411 L HA -0.076 4.263 4.340 -0.001 0.000 0.207 411 L C 2.742 179.218 176.870 -0.656 0.000 1.078 411 L CA 1.282 55.739 54.840 -0.638 0.000 0.749 411 L CB -0.597 41.157 42.059 -0.510 0.000 0.901 411 L HN 0.326 nan 8.230 nan 0.000 0.433 412 A N -1.131 121.281 122.820 -0.680 0.000 1.930 412 A HA -0.095 4.224 4.320 -0.001 0.000 0.215 412 A C 1.586 178.738 177.584 -0.721 0.000 1.176 412 A CA 1.087 52.588 52.037 -0.893 0.000 0.632 412 A CB -0.343 17.924 19.000 -1.222 0.000 0.819 412 A HN 0.496 nan 8.150 nan 0.000 0.445 413 Y N -1.012 119.188 120.300 -0.167 0.000 2.588 413 Y HA 0.138 4.687 4.550 -0.001 0.000 0.247 413 Y C 0.387 176.278 175.900 -0.015 0.000 1.157 413 Y CA -0.372 57.680 58.100 -0.080 0.000 1.215 413 Y CB 0.477 38.892 38.460 -0.075 0.000 1.245 413 Y HN 0.296 nan 8.280 nan 0.000 0.534 414 N N 1.365 120.117 118.700 0.088 0.000 2.666 414 N HA -0.265 4.475 4.740 -0.001 0.000 0.248 414 N C -0.034 175.633 175.510 0.262 0.000 1.118 414 N CA 1.147 54.359 53.050 0.269 0.000 0.722 414 N CB -1.080 37.655 38.487 0.412 0.000 1.050 414 N HN 0.545 nan 8.380 nan 0.000 0.550 415 K N 0.370 120.810 120.400 0.067 0.000 2.349 415 K HA 0.299 4.619 4.320 -0.001 0.000 0.288 415 K C -0.923 175.605 176.600 -0.120 0.000 1.058 415 K CA -0.108 56.219 56.287 0.067 0.000 0.953 415 K CB 0.291 32.821 32.500 0.049 0.000 0.997 415 K HN -0.072 nan 8.250 nan 0.000 0.477 416 F N 2.493 122.498 119.950 0.092 0.000 2.520 416 F HA 0.375 4.902 4.527 -0.000 0.000 0.322 416 F C 0.155 176.010 175.800 0.091 0.000 1.103 416 F CA -0.244 57.817 58.000 0.101 0.000 0.926 416 F CB 2.231 41.300 39.000 0.116 0.000 1.154 416 F HN 0.790 nan 8.300 nan 0.000 0.453 417 S N 1.815 117.663 115.700 0.246 0.000 2.776 417 S HA 0.440 4.910 4.470 -0.001 0.000 0.292 417 S C 0.248 174.979 174.600 0.219 0.000 1.187 417 S CA -0.715 57.596 58.200 0.185 0.000 0.834 417 S CB 1.110 64.376 63.200 0.109 0.000 1.199 417 S HN 0.483 nan 8.310 nan 0.000 0.514 418 I N 1.375 122.060 120.570 0.192 0.000 2.454 418 I HA -0.036 4.134 4.170 -0.001 0.000 0.254 418 I C 1.961 178.206 176.117 0.212 0.000 1.156 418 I CA 1.577 63.028 61.300 0.253 0.000 1.433 418 I CB -0.404 37.730 38.000 0.224 0.000 1.082 418 I HN 0.568 nan 8.210 nan 0.000 0.432 419 K N 0.167 120.643 120.400 0.126 0.000 2.155 419 K HA -0.001 4.319 4.320 -0.001 0.000 0.203 419 K C 2.252 178.943 176.600 0.152 0.000 1.052 419 K CA 1.397 57.732 56.287 0.081 0.000 0.948 419 K CB -0.613 31.916 32.500 0.047 0.000 0.728 419 K HN 0.539 nan 8.250 nan 0.000 0.448 420 S N 1.033 116.833 115.700 0.167 0.000 2.436 420 S HA -0.075 4.395 4.470 -0.001 0.000 0.228 420 S C 1.420 176.231 174.600 0.352 0.000 1.014 420 S CA 0.735 59.047 58.200 0.188 0.000 0.950 420 S CB -0.078 63.143 63.200 0.036 0.000 0.784 420 S HN 0.112 nan 8.310 nan 0.000 0.504 421 D N 1.983 122.616 120.400 0.389 0.000 2.117 421 D HA -0.044 4.596 4.640 -0.001 0.000 0.197 421 D C 2.117 178.765 176.300 0.580 0.000 0.987 421 D CA 0.983 55.290 54.000 0.512 0.000 0.829 421 D CB -0.537 40.612 40.800 0.582 0.000 0.961 421 D HN 0.321 nan 8.370 nan 0.000 0.460 422 V N 1.052 121.136 119.914 0.284 0.000 2.343 422 V HA -0.211 3.909 4.120 -0.001 0.000 0.247 422 V C 2.214 178.474 176.094 0.276 0.000 1.051 422 V CA 1.333 63.627 62.300 -0.010 0.000 1.036 422 V CB -0.527 31.067 31.823 -0.381 0.000 0.654 422 V HN 0.377 nan 8.190 nan 0.000 0.451 423 W N 1.277 122.686 121.300 0.181 0.000 2.317 423 W HA -0.313 4.347 4.660 -0.000 0.000 0.318 423 W C 2.479 179.245 176.519 0.413 0.000 1.227 423 W CA 2.821 60.346 57.345 0.301 0.000 1.269 423 W CB -0.596 28.994 29.460 0.216 0.000 1.155 423 W HN 0.302 nan 8.180 nan 0.000 0.484 424 A N -0.115 123.145 122.820 0.734 0.000 1.933 424 A HA -0.222 4.098 4.320 -0.001 0.000 0.218 424 A C 1.906 179.821 177.584 0.550 0.000 1.175 424 A CA 1.545 53.993 52.037 0.685 0.000 0.628 424 A CB -1.559 17.800 19.000 0.598 0.000 0.814 424 A HN 0.376 nan 8.150 nan 0.000 0.444 425 F N 1.325 121.508 119.950 0.388 0.000 2.171 425 F HA -0.039 4.487 4.527 -0.001 0.000 0.300 425 F C 2.214 178.135 175.800 0.202 0.000 1.090 425 F CA 1.340 59.530 58.000 0.318 0.000 1.293 425 F CB -0.617 38.658 39.000 0.459 0.000 1.013 425 F HN 0.195 nan 8.300 nan 0.000 0.486 426 G N 0.015 108.846 108.800 0.053 0.000 2.418 426 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.217 426 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.217 426 G C 1.722 176.664 174.900 0.072 0.000 1.158 426 G CA 1.237 46.144 45.100 -0.322 0.000 0.771 426 G HN 0.342 nan 8.290 nan 0.000 0.545 427 V N 0.968 121.123 119.914 0.401 0.000 2.295 427 V HA -0.148 3.972 4.120 -0.001 0.000 0.246 427 V C 2.668 178.894 176.094 0.219 0.000 1.049 427 V CA 1.607 64.064 62.300 0.261 0.000 1.024 427 V CB -0.640 31.151 31.823 -0.053 0.000 0.648 427 V HN 0.362 nan 8.190 nan 0.000 0.447 428 L N -0.090 121.265 121.223 0.220 0.000 2.043 428 L HA -0.177 4.162 4.340 -0.001 0.000 0.212 428 L C 2.212 179.056 176.870 -0.043 0.000 1.075 428 L CA 1.948 56.880 54.840 0.154 0.000 0.752 428 L CB -0.869 41.262 42.059 0.120 0.000 0.891 428 L HN 0.256 nan 8.230 nan 0.000 0.432 429 L N -1.351 119.709 121.223 -0.273 0.000 2.042 429 L HA -0.224 4.116 4.340 -0.001 0.000 0.210 429 L C 2.256 179.103 176.870 -0.039 0.000 1.076 429 L CA 2.025 56.711 54.840 -0.258 0.000 0.749 429 L CB -1.070 40.782 42.059 -0.345 0.000 0.893 429 L HN 0.600 nan 8.230 nan 0.000 0.432 430 W N 0.562 121.808 121.300 -0.089 0.000 2.381 430 W HA -0.166 4.493 4.660 -0.001 0.000 0.301 430 W C 2.342 178.841 176.519 -0.034 0.000 1.205 430 W CA 1.747 59.084 57.345 -0.013 0.000 1.285 430 W CB 0.056 29.570 29.460 0.090 0.000 1.133 430 W HN 0.213 nan 8.180 nan 0.000 0.521 431 E N 0.206 120.596 120.200 0.316 0.000 2.085 431 E HA -0.274 4.076 4.350 -0.001 0.000 0.194 431 E C 2.074 178.649 176.600 -0.042 0.000 0.994 431 E CA 1.913 58.427 56.400 0.190 0.000 0.801 431 E CB -0.532 29.351 29.700 0.303 0.000 0.743 431 E HN 0.382 nan 8.360 nan 0.000 0.453 432 I N 1.173 121.693 120.570 -0.082 0.000 2.179 432 I HA -0.270 3.900 4.170 -0.001 0.000 0.242 432 I C 2.561 178.463 176.117 -0.359 0.000 1.088 432 I CA 1.045 62.228 61.300 -0.196 0.000 1.357 432 I CB -0.346 37.542 38.000 -0.187 0.000 1.051 432 I HN 0.075 nan 8.210 nan 0.000 0.409 433 A N 0.328 122.952 122.820 -0.326 0.000 2.070 433 A HA -0.188 4.132 4.320 -0.001 0.000 0.220 433 A C 2.145 179.471 177.584 -0.430 0.000 1.159 433 A CA 2.143 53.956 52.037 -0.373 0.000 0.656 433 A CB -0.947 17.873 19.000 -0.300 0.000 0.800 433 A HN 0.558 nan 8.150 nan 0.000 0.453 434 T N -6.595 107.671 114.554 -0.481 0.000 3.105 434 T HA 0.260 4.610 4.350 -0.001 0.000 0.253 434 T C 0.258 174.918 174.700 -0.067 0.000 1.047 434 T CA 0.073 61.946 62.100 -0.379 0.000 0.944 434 T CB -0.706 67.713 68.868 -0.749 0.000 1.016 434 T HN 0.497 nan 8.240 nan 0.000 0.544 435 Y N 1.256 121.463 120.300 -0.155 0.000 3.491 435 Y HA -0.123 4.427 4.550 -0.000 0.000 0.215 435 Y C 1.402 177.279 175.900 -0.038 0.000 1.219 435 Y CA 0.909 58.960 58.100 -0.081 0.000 1.485 435 Y CB -2.079 36.330 38.460 -0.085 0.000 1.450 435 Y HN 0.748 nan 8.280 nan 0.000 0.603 436 G N -1.006 107.835 108.800 0.067 0.000 2.141 436 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.195 436 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.195 436 G C 0.184 175.175 174.900 0.152 0.000 1.012 436 G CA -0.129 45.051 45.100 0.132 0.000 0.696 436 G HN 0.386 nan 8.290 nan 0.000 0.508 437 M N 1.107 120.769 119.600 0.103 0.000 2.245 437 M HA 0.321 4.801 4.480 -0.001 0.000 0.330 437 M C 1.003 177.526 176.300 0.372 0.000 1.098 437 M CA 0.224 55.635 55.300 0.184 0.000 1.172 437 M CB 0.580 33.240 32.600 0.100 0.000 1.467 437 M HN 0.198 nan 8.290 nan 0.000 0.454 438 S N 3.538 119.431 115.700 0.322 0.000 2.531 438 S HA 0.245 4.715 4.470 -0.001 0.000 0.279 438 S C -2.165 172.558 174.600 0.205 0.000 1.305 438 S CA -1.105 57.265 58.200 0.283 0.000 1.058 438 S CB -0.043 63.283 63.200 0.211 0.000 0.899 438 S HN 0.395 nan 8.310 nan 0.000 0.493 439 P HA 0.120 nan 4.420 nan 0.000 0.274 439 P C -0.689 176.346 177.300 -0.442 0.000 1.237 439 P CA -0.317 62.347 63.100 -0.728 0.000 0.793 439 P CB -0.087 31.037 31.700 -0.960 0.000 0.977 440 Y N -2.239 117.696 120.300 -0.609 0.000 3.001 440 Y HA -0.174 4.375 4.550 -0.001 0.000 0.207 440 Y C -1.462 174.353 175.900 -0.142 0.000 1.231 440 Y CA -0.275 57.642 58.100 -0.305 0.000 1.024 440 Y CB -2.480 35.823 38.460 -0.262 0.000 1.267 440 Y HN 0.361 nan 8.280 nan 0.000 0.501 441 P HA 0.182 nan 4.420 nan 0.000 0.267 441 P C 1.200 178.541 177.300 0.069 0.000 1.209 441 P CA 1.658 64.806 63.100 0.079 0.000 0.763 441 P CB 1.338 33.121 31.700 0.138 0.000 0.816 442 G N 3.153 111.988 108.800 0.058 0.000 2.217 442 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.246 442 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.246 442 G C 0.146 175.055 174.900 0.015 0.000 0.990 442 G CA -0.334 44.789 45.100 0.038 0.000 0.627 442 G HN 0.506 nan 8.290 nan 0.000 0.522 443 I N 1.696 122.274 120.570 0.012 0.000 2.441 443 I HA 0.263 4.433 4.170 -0.001 0.000 0.287 443 I C 0.509 176.599 176.117 -0.045 0.000 1.049 443 I CA -0.460 60.818 61.300 -0.037 0.000 1.381 443 I CB 0.984 38.950 38.000 -0.057 0.000 1.409 443 I HN 0.161 nan 8.210 nan 0.000 0.523 444 D N 4.189 124.554 120.400 -0.059 0.000 2.424 444 D HA 0.050 4.690 4.640 -0.001 0.000 0.244 444 D C 1.010 177.267 176.300 -0.071 0.000 1.134 444 D CA -0.350 53.621 54.000 -0.048 0.000 0.881 444 D CB 1.011 41.785 40.800 -0.042 0.000 1.191 444 D HN 0.290 nan 8.370 nan 0.000 0.445 445 L N 2.856 124.051 121.223 -0.047 0.000 2.081 445 L HA -0.213 4.126 4.340 -0.001 0.000 0.212 445 L C 2.497 179.321 176.870 -0.076 0.000 1.080 445 L CA 1.824 56.629 54.840 -0.057 0.000 0.754 445 L CB -1.276 40.778 42.059 -0.008 0.000 0.893 445 L HN 0.652 nan 8.230 nan 0.000 0.433 446 S N -1.840 113.825 115.700 -0.059 0.000 2.442 446 S HA -0.180 4.290 4.470 -0.001 0.000 0.236 446 S C 1.693 176.248 174.600 -0.075 0.000 1.007 446 S CA 0.800 58.963 58.200 -0.061 0.000 0.965 446 S CB -0.227 62.947 63.200 -0.043 0.000 0.773 446 S HN 0.488 nan 8.310 nan 0.000 0.504 447 Q N 0.377 120.117 119.800 -0.100 0.000 2.319 447 Q HA 0.315 4.655 4.340 -0.001 0.000 0.209 447 Q C 2.197 178.104 176.000 -0.155 0.000 0.884 447 Q CA 0.236 55.969 55.803 -0.117 0.000 0.938 447 Q CB -0.186 28.470 28.738 -0.136 0.000 1.098 447 Q HN 0.509 nan 8.270 nan 0.000 0.517 448 V N 0.646 120.444 119.914 -0.192 0.000 2.231 448 V HA -0.316 3.804 4.120 -0.001 0.000 0.248 448 V C 2.057 178.040 176.094 -0.184 0.000 1.054 448 V CA 2.197 64.319 62.300 -0.296 0.000 1.015 448 V CB -0.828 30.753 31.823 -0.403 0.000 0.638 448 V HN 0.314 nan 8.190 nan 0.000 0.444 449 Y N 1.205 121.378 120.300 -0.211 0.000 2.165 449 Y HA -0.319 4.231 4.550 -0.000 0.000 0.286 449 Y C 2.646 178.511 175.900 -0.059 0.000 1.155 449 Y CA 2.444 60.461 58.100 -0.139 0.000 1.164 449 Y CB -0.175 38.180 38.460 -0.176 0.000 0.978 449 Y HN 0.410 nan 8.280 nan 0.000 0.513 450 E N 0.256 120.480 120.200 0.040 0.000 2.077 450 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 450 E C 2.033 178.565 176.600 -0.113 0.000 0.989 450 E CA 1.843 58.231 56.400 -0.019 0.000 0.800 450 E CB -0.605 29.089 29.700 -0.009 0.000 0.746 450 E HN 0.600 nan 8.360 nan 0.000 0.452 451 L N 0.071 121.219 121.223 -0.124 0.000 1.989 451 L HA -0.202 4.138 4.340 -0.001 0.000 0.211 451 L C 2.639 179.500 176.870 -0.016 0.000 1.071 451 L CA 1.292 56.067 54.840 -0.109 0.000 0.749 451 L CB -0.525 41.389 42.059 -0.241 0.000 0.890 451 L HN 0.256 nan 8.230 nan 0.000 0.431 452 L N -0.526 120.676 121.223 -0.035 0.000 2.012 452 L HA -0.258 4.082 4.340 -0.001 0.000 0.210 452 L C 2.589 179.401 176.870 -0.097 0.000 1.073 452 L CA 1.435 56.316 54.840 0.068 0.000 0.748 452 L CB -0.553 41.573 42.059 0.113 0.000 0.891 452 L HN 0.336 nan 8.230 nan 0.000 0.431 453 E N 0.257 120.223 120.200 -0.391 0.000 2.160 453 E HA -0.208 4.142 4.350 -0.001 0.000 0.195 453 E C 1.293 177.568 176.600 -0.541 0.000 0.991 453 E CA 0.971 56.849 56.400 -0.870 0.000 0.810 453 E CB 0.259 29.587 29.700 -0.619 0.000 0.742 453 E HN 0.228 nan 8.360 nan 0.000 0.466 454 K N 0.689 120.927 120.400 -0.270 0.000 2.551 454 K HA -0.008 4.311 4.320 -0.001 0.000 0.204 454 K C -0.392 176.156 176.600 -0.085 0.000 1.033 454 K CA 0.268 56.457 56.287 -0.163 0.000 1.187 454 K CB 0.449 32.892 32.500 -0.095 0.000 0.900 454 K HN 0.130 nan 8.250 nan 0.000 0.499 455 D N -0.697 119.647 120.400 -0.092 0.000 3.077 455 D HA -0.238 4.401 4.640 -0.001 0.000 0.212 455 D C -0.205 176.131 176.300 0.060 0.000 1.125 455 D CA 0.746 54.738 54.000 -0.014 0.000 0.970 455 D CB -1.781 38.997 40.800 -0.037 0.000 1.110 455 D HN 0.390 nan 8.370 nan 0.000 0.419 456 Y N 1.720 122.005 120.300 -0.025 0.000 2.511 456 Y HA 0.255 4.804 4.550 -0.000 0.000 0.332 456 Y C 0.662 176.580 175.900 0.029 0.000 1.177 456 Y CA 0.452 58.554 58.100 0.003 0.000 1.422 456 Y CB 0.476 38.929 38.460 -0.011 0.000 1.271 456 Y HN -0.164 nan 8.280 nan 0.000 0.550 457 R N 6.081 126.215 120.500 -0.610 0.000 2.725 457 R HA 0.323 4.663 4.340 -0.001 0.000 0.277 457 R C -0.797 175.111 176.300 -0.653 0.000 0.987 457 R CA -1.176 54.654 56.100 -0.451 0.000 0.901 457 R CB 1.762 32.001 30.300 -0.103 0.000 1.207 457 R HN 0.852 nan 8.270 nan 0.000 0.463 458 M N 2.466 121.715 119.600 -0.586 0.000 2.240 458 M HA -0.062 4.418 4.480 -0.001 0.000 0.346 458 M C 0.978 177.312 176.300 0.056 0.000 1.236 458 M CA 1.019 56.067 55.300 -0.420 0.000 0.986 458 M CB 0.047 32.133 32.600 -0.856 0.000 1.786 458 M HN 0.439 nan 8.290 nan 0.000 0.457 459 E N 2.987 123.218 120.200 0.052 0.000 2.369 459 E HA 0.257 4.607 4.350 -0.001 0.000 0.255 459 E C -0.315 176.235 176.600 -0.084 0.000 1.172 459 E CA -0.940 55.478 56.400 0.029 0.000 0.932 459 E CB 0.645 30.327 29.700 -0.029 0.000 1.040 459 E HN 0.555 nan 8.360 nan 0.000 0.454 460 R N 1.491 121.577 120.500 -0.691 0.000 2.458 460 R HA 0.107 4.447 4.340 -0.001 0.000 0.303 460 R C -2.074 174.048 176.300 -0.296 0.000 1.013 460 R CA -1.191 54.375 56.100 -0.891 0.000 1.026 460 R CB 0.014 29.667 30.300 -1.078 0.000 0.948 460 R HN 0.393 nan 8.270 nan 0.000 0.417 461 P HA -0.057 nan 4.420 nan 0.000 0.269 461 P C -0.924 176.274 177.300 -0.170 0.000 1.215 461 P CA -0.126 62.843 63.100 -0.219 0.000 0.780 461 P CB 0.512 31.963 31.700 -0.415 0.000 0.898 462 E N 1.188 121.310 120.200 -0.129 0.000 2.480 462 E HA 0.090 4.440 4.350 -0.001 0.000 0.258 462 E C 1.143 177.699 176.600 -0.074 0.000 0.984 462 E CA 1.177 57.525 56.400 -0.087 0.000 0.930 462 E CB -0.311 29.352 29.700 -0.061 0.000 0.936 462 E HN 0.783 nan 8.360 nan 0.000 0.466 463 G N 3.247 112.012 108.800 -0.059 0.000 2.179 463 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.260 463 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.260 463 G C 0.380 175.254 174.900 -0.043 0.000 0.977 463 G CA 0.150 45.228 45.100 -0.037 0.000 0.641 463 G HN 0.697 nan 8.290 nan 0.000 0.533 464 C N 2.934 122.191 119.300 -0.072 0.000 2.576 464 C HA 0.610 5.070 4.460 -0.001 0.000 0.401 464 C C -1.071 173.906 174.990 -0.022 0.000 1.314 464 C CA -1.665 57.319 59.018 -0.058 0.000 1.855 464 C CB 0.013 27.705 27.740 -0.080 0.000 2.537 464 C HN 0.392 nan 8.230 nan 0.000 0.578 465 P HA 0.137 nan 4.420 nan 0.000 0.269 465 P C 0.453 177.777 177.300 0.041 0.000 1.209 465 P CA 0.231 63.343 63.100 0.021 0.000 0.776 465 P CB 0.478 32.199 31.700 0.035 0.000 0.876 466 E N 1.318 121.540 120.200 0.036 0.000 2.085 466 E HA -0.231 4.119 4.350 -0.001 0.000 0.194 466 E C 1.447 178.084 176.600 0.062 0.000 0.994 466 E CA 1.459 57.898 56.400 0.065 0.000 0.801 466 E CB -0.161 29.563 29.700 0.040 0.000 0.743 466 E HN 0.449 nan 8.360 nan 0.000 0.453 467 K N 0.232 120.645 120.400 0.021 0.000 2.211 467 K HA -0.082 4.237 4.320 -0.001 0.000 0.203 467 K C 2.072 178.645 176.600 -0.045 0.000 1.050 467 K CA 0.741 57.016 56.287 -0.021 0.000 0.945 467 K CB 0.131 32.614 32.500 -0.029 0.000 0.732 467 K HN -0.010 nan 8.250 nan 0.000 0.451 468 V N 0.385 120.305 119.914 0.010 0.000 2.307 468 V HA -0.256 3.864 4.120 -0.001 0.000 0.245 468 V C 1.986 178.085 176.094 0.008 0.000 1.045 468 V CA 1.587 63.905 62.300 0.030 0.000 1.024 468 V CB -0.549 31.341 31.823 0.112 0.000 0.651 468 V HN 0.269 nan 8.190 nan 0.000 0.449 469 Y N 1.393 121.643 120.300 -0.084 0.000 2.224 469 Y HA -0.204 4.346 4.550 -0.001 0.000 0.289 469 Y C 2.488 178.296 175.900 -0.154 0.000 1.146 469 Y CA 1.790 59.825 58.100 -0.109 0.000 1.182 469 Y CB -0.308 38.119 38.460 -0.055 0.000 0.983 469 Y HN 0.400 nan 8.280 nan 0.000 0.524 470 E N -0.615 119.488 120.200 -0.161 0.000 2.118 470 E HA -0.238 4.112 4.350 -0.001 0.000 0.195 470 E C 2.011 178.419 176.600 -0.320 0.000 0.992 470 E CA 1.249 57.496 56.400 -0.256 0.000 0.804 470 E CB -0.352 29.266 29.700 -0.137 0.000 0.741 470 E HN 0.319 nan 8.360 nan 0.000 0.458 471 L N 0.580 121.631 121.223 -0.286 0.000 2.056 471 L HA -0.127 4.212 4.340 -0.001 0.000 0.207 471 L C 2.166 178.783 176.870 -0.421 0.000 1.078 471 L CA 1.610 56.263 54.840 -0.311 0.000 0.749 471 L CB -0.469 41.405 42.059 -0.308 0.000 0.901 471 L HN 0.197 nan 8.230 nan 0.000 0.433 472 M N -1.453 117.825 119.600 -0.537 0.000 2.080 472 M HA -0.237 4.243 4.480 -0.001 0.000 0.260 472 M C 2.233 177.728 176.300 -1.343 0.000 1.068 472 M CA 1.531 56.236 55.300 -0.992 0.000 1.109 472 M CB -0.343 31.630 32.600 -1.045 0.000 1.342 472 M HN 0.143 nan 8.290 nan 0.000 0.405 473 R N -0.090 119.833 120.500 -0.962 0.000 2.115 473 R HA -0.028 4.312 4.340 -0.001 0.000 0.230 473 R C 2.162 178.221 176.300 -0.402 0.000 1.111 473 R CA 1.479 57.202 56.100 -0.628 0.000 0.976 473 R CB -0.839 29.131 30.300 -0.550 0.000 0.870 473 R HN 0.416 nan 8.270 nan 0.000 0.445 474 A N 0.292 122.882 122.820 -0.382 0.000 1.930 474 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 474 A C 2.512 179.952 177.584 -0.241 0.000 1.175 474 A CA 1.304 53.194 52.037 -0.244 0.000 0.627 474 A CB -0.728 18.144 19.000 -0.214 0.000 0.815 474 A HN 0.380 nan 8.150 nan 0.000 0.443 475 C N -2.065 116.999 119.300 -0.394 0.000 2.419 475 C HA -0.106 4.354 4.460 -0.001 0.000 0.281 475 C C 1.441 176.254 174.990 -0.294 0.000 1.336 475 C CA -0.023 58.783 59.018 -0.353 0.000 1.770 475 C CB -1.411 26.041 27.740 -0.480 0.000 1.929 475 C HN 0.810 nan 8.230 nan 0.000 0.509 476 W N 0.837 121.842 121.300 -0.491 0.000 3.269 476 W HA 0.305 4.965 4.660 -0.000 0.000 0.413 476 W C 0.462 176.872 176.519 -0.182 0.000 1.057 476 W CA -0.603 56.236 57.345 -0.844 0.000 1.953 476 W CB -1.206 27.646 29.460 -1.013 0.000 1.053 476 W HN 0.377 nan 8.180 nan 0.000 0.753 477 Q N 0.306 120.214 119.800 0.181 0.000 2.330 477 Q HA -0.111 4.228 4.340 -0.001 0.000 0.279 477 Q C 1.463 177.730 176.000 0.446 0.000 1.024 477 Q CA 0.165 56.122 55.803 0.257 0.000 0.900 477 Q CB 1.027 29.851 28.738 0.143 0.000 1.221 477 Q HN 0.379 nan 8.270 nan 0.000 0.396 478 W N 3.930 125.373 121.300 0.239 0.000 2.335 478 W HA -0.171 4.488 4.660 -0.001 0.000 0.311 478 W C 0.419 177.016 176.519 0.130 0.000 1.213 478 W CA 0.977 58.435 57.345 0.189 0.000 1.274 478 W CB 0.263 29.770 29.460 0.078 0.000 1.148 478 W HN 0.565 nan 8.180 nan 0.000 0.498 479 N N 1.471 120.304 118.700 0.222 0.000 2.430 479 N HA 0.045 4.784 4.740 -0.001 0.000 0.265 479 N C -1.572 173.971 175.510 0.056 0.000 1.100 479 N CA -1.650 51.456 53.050 0.092 0.000 0.961 479 N CB 1.252 39.828 38.487 0.147 0.000 1.075 479 N HN -0.098 nan 8.380 nan 0.000 0.478 480 P HA -0.147 nan 4.420 nan 0.000 0.218 480 P C 1.109 178.425 177.300 0.027 0.000 1.148 480 P CA 1.172 64.285 63.100 0.022 0.000 0.822 480 P CB 0.060 31.753 31.700 -0.011 0.000 0.784 481 S N -0.596 115.118 115.700 0.023 0.000 2.442 481 S HA -0.134 4.336 4.470 -0.001 0.000 0.236 481 S C 1.469 176.080 174.600 0.018 0.000 1.007 481 S CA 1.158 59.369 58.200 0.018 0.000 0.965 481 S CB -1.097 62.114 63.200 0.018 0.000 0.773 481 S HN 0.040 nan 8.310 nan 0.000 0.504 482 D N 1.438 121.858 120.400 0.034 0.000 2.363 482 D HA 0.112 4.752 4.640 -0.001 0.000 0.220 482 D C 0.669 176.973 176.300 0.006 0.000 0.994 482 D CA 0.355 54.372 54.000 0.027 0.000 0.890 482 D CB -0.084 40.748 40.800 0.054 0.000 0.906 482 D HN 0.528 nan 8.370 nan 0.000 0.530 483 R N 1.404 121.907 120.500 0.004 0.000 2.531 483 R HA 0.275 4.614 4.340 -0.001 0.000 0.273 483 R C -2.159 174.094 176.300 -0.078 0.000 1.070 483 R CA -1.396 54.684 56.100 -0.033 0.000 1.112 483 R CB 0.301 30.595 30.300 -0.010 0.000 1.049 483 R HN -0.004 nan 8.270 nan 0.000 0.508 484 P HA -0.026 nan 4.420 nan 0.000 0.272 484 P C -0.518 176.667 177.300 -0.192 0.000 1.230 484 P CA -0.237 62.780 63.100 -0.137 0.000 0.788 484 P CB 0.800 32.408 31.700 -0.154 0.000 0.949 485 S N 0.644 116.259 115.700 -0.141 0.000 2.614 485 S HA 0.215 4.685 4.470 -0.001 0.000 0.265 485 S C 1.059 175.553 174.600 -0.178 0.000 1.303 485 S CA -0.349 57.764 58.200 -0.144 0.000 1.000 485 S CB -0.120 63.064 63.200 -0.026 0.000 0.935 485 S HN 0.306 nan 8.310 nan 0.000 0.551 486 F N 0.631 120.556 119.950 -0.041 0.000 2.293 486 F HA 0.014 4.541 4.527 -0.000 0.000 0.300 486 F C 2.740 178.528 175.800 -0.021 0.000 1.086 486 F CA 1.051 59.004 58.000 -0.080 0.000 1.375 486 F CB -0.639 38.298 39.000 -0.104 0.000 1.045 486 F HN 0.775 nan 8.300 nan 0.000 0.516 487 A N 0.243 123.166 122.820 0.171 0.000 1.883 487 A HA -0.231 4.088 4.320 -0.001 0.000 0.217 487 A C 2.060 179.714 177.584 0.116 0.000 1.186 487 A CA 1.954 54.072 52.037 0.135 0.000 0.624 487 A CB -0.731 18.323 19.000 0.090 0.000 0.822 487 A HN 0.417 nan 8.150 nan 0.000 0.444 488 E N -0.487 119.742 120.200 0.049 0.000 2.077 488 E HA -0.133 4.217 4.350 -0.001 0.000 0.193 488 E C 1.886 178.474 176.600 -0.020 0.000 0.989 488 E CA 1.162 57.564 56.400 0.004 0.000 0.800 488 E CB -0.266 29.411 29.700 -0.039 0.000 0.746 488 E HN 0.700 nan 8.360 nan 0.000 0.452 489 I N 0.350 120.908 120.570 -0.021 0.000 2.179 489 I HA -0.280 3.890 4.170 -0.001 0.000 0.242 489 I C 2.539 178.690 176.117 0.056 0.000 1.088 489 I CA 1.410 62.677 61.300 -0.055 0.000 1.357 489 I CB -0.231 37.745 38.000 -0.040 0.000 1.051 489 I HN 0.164 nan 8.210 nan 0.000 0.409 490 H N 0.577 119.712 119.070 0.108 0.000 2.353 490 H HA -0.254 4.302 4.556 -0.000 0.000 0.300 490 H C 2.185 177.603 175.328 0.150 0.000 1.090 490 H CA 2.053 58.210 56.048 0.181 0.000 1.327 490 H CB 0.020 29.858 29.762 0.126 0.000 1.383 490 H HN 0.200 nan 8.280 nan 0.000 0.508 491 Q N 0.587 120.434 119.800 0.078 0.000 2.096 491 Q HA -0.093 4.246 4.340 -0.001 0.000 0.204 491 Q C 2.350 178.323 176.000 -0.044 0.000 0.982 491 Q CA 1.988 57.804 55.803 0.020 0.000 0.850 491 Q CB -0.748 28.023 28.738 0.055 0.000 0.901 491 Q HN 0.566 nan 8.270 nan 0.000 0.422 492 A N -0.685 122.082 122.820 -0.089 0.000 1.898 492 A HA -0.097 4.222 4.320 -0.001 0.000 0.216 492 A C 1.849 179.340 177.584 -0.155 0.000 1.181 492 A CA 1.384 53.324 52.037 -0.162 0.000 0.620 492 A CB -0.843 17.993 19.000 -0.273 0.000 0.819 492 A HN 0.450 nan 8.150 nan 0.000 0.442 493 F N -0.057 119.869 119.950 -0.039 0.000 2.146 493 F HA -0.057 4.470 4.527 0.000 0.000 0.298 493 F C 2.365 178.152 175.800 -0.022 0.000 1.096 493 F CA 1.370 59.358 58.000 -0.019 0.000 1.275 493 F CB -0.623 38.364 39.000 -0.022 0.000 1.008 493 F HN 0.312 nan 8.300 nan 0.000 0.480 494 E N -0.325 119.885 120.200 0.017 0.000 2.085 494 E HA -0.202 4.148 4.350 -0.001 0.000 0.194 494 E C 2.074 178.744 176.600 0.117 0.000 0.994 494 E CA 1.804 58.221 56.400 0.028 0.000 0.801 494 E CB -0.098 29.529 29.700 -0.122 0.000 0.743 494 E HN 0.317 nan 8.360 nan 0.000 0.453 495 T N 0.886 115.477 114.554 0.061 0.000 2.569 495 T HA -0.215 4.134 4.350 -0.001 0.000 0.263 495 T C 1.921 176.666 174.700 0.075 0.000 1.074 495 T CA 1.850 63.980 62.100 0.050 0.000 1.176 495 T CB -0.245 68.630 68.868 0.012 0.000 0.863 495 T HN 0.194 nan 8.240 nan 0.000 0.410 496 M N 0.045 119.702 119.600 0.095 0.000 2.089 496 M HA -0.147 4.333 4.480 -0.001 0.000 0.257 496 M C 2.146 178.545 176.300 0.165 0.000 1.071 496 M CA 1.965 57.339 55.300 0.122 0.000 1.096 496 M CB -0.770 31.932 32.600 0.169 0.000 1.330 496 M HN 0.233 nan 8.290 nan 0.000 0.403 497 F N 0.951 120.950 119.950 0.081 0.000 2.069 497 F HA -0.192 4.334 4.527 -0.001 0.000 0.298 497 F C 1.913 177.733 175.800 0.034 0.000 1.113 497 F CA 1.113 59.154 58.000 0.068 0.000 1.214 497 F CB 0.069 39.124 39.000 0.092 0.000 0.978 497 F HN 0.094 nan 8.300 nan 0.000 0.474 498 Q N 0.000 119.773 119.800 -0.045 0.000 2.315 498 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 498 Q CA 0.000 55.727 55.803 -0.126 0.000 1.022 498 Q CB 0.000 28.733 28.738 -0.009 0.000 1.108 498 Q HN 0.000 nan 8.270 nan 0.000 0.481