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_D 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 0.000 176.488 176.300 0.313 0.000 1.140 225 M CA 0.000 55.387 55.300 0.144 0.000 0.988 225 M CB 0.000 32.635 32.600 0.058 0.000 1.302 226 D N 2.406 122.953 120.400 0.244 0.000 2.317 226 D HA 0.414 5.054 4.640 -0.001 0.000 0.252 226 D C -1.633 174.704 176.300 0.061 0.000 1.174 226 D CA -1.357 52.726 54.000 0.138 0.000 0.866 226 D CB 1.316 42.162 40.800 0.076 0.000 1.127 226 D HN 0.348 nan 8.370 nan 0.000 0.467 227 P HA -0.120 nan 4.420 nan 0.000 0.219 227 P C 0.234 177.324 177.300 -0.350 0.000 1.146 227 P CA 0.675 63.376 63.100 -0.665 0.000 0.808 227 P CB -0.078 31.330 31.700 -0.488 0.000 0.779 233 D N 5.196 125.169 120.400 -0.712 0.000 2.542 233 D HA 0.251 4.890 4.640 -0.001 0.000 0.252 233 D C 0.193 176.031 176.300 -0.770 0.000 1.222 233 D CA -0.520 53.191 54.000 -0.482 0.000 0.895 233 D CB 1.494 42.193 40.800 -0.169 0.000 1.207 233 D HN 0.711 nan 8.370 nan 0.000 0.558 234 K N 1.925 121.933 120.400 -0.653 0.000 2.442 234 K HA -0.095 4.224 4.320 -0.001 0.000 0.198 234 K C 0.840 177.197 176.600 -0.406 0.000 1.044 234 K CA 0.770 56.749 56.287 -0.512 0.000 0.948 234 K CB -0.030 32.284 32.500 -0.309 0.000 0.762 234 K HN 0.382 nan 8.250 nan 0.000 0.472 235 W N 1.994 123.191 121.300 -0.173 0.000 2.942 235 W HA 0.155 4.815 4.660 -0.001 0.000 0.263 235 W C 0.220 176.665 176.519 -0.124 0.000 1.296 235 W CA -0.590 56.688 57.345 -0.113 0.000 1.504 235 W CB 0.448 29.844 29.460 -0.106 0.000 1.096 235 W HN -0.092 nan 8.180 nan 0.000 0.639 236 E N 1.951 122.162 120.200 0.018 0.000 2.344 236 E HA 0.118 4.468 4.350 -0.001 0.000 0.270 236 E C 0.221 176.819 176.600 -0.004 0.000 1.021 236 E CA 0.350 56.742 56.400 -0.013 0.000 0.887 236 E CB 0.498 30.153 29.700 -0.074 0.000 0.997 236 E HN 0.214 nan 8.360 nan 0.000 0.429 237 M N 0.284 119.890 119.600 0.011 0.000 2.755 237 M HA 0.523 5.002 4.480 -0.001 0.000 0.298 237 M C -0.248 176.066 176.300 0.025 0.000 1.251 237 M CA -1.102 54.211 55.300 0.022 0.000 0.817 237 M CB 1.802 34.400 32.600 -0.003 0.000 1.760 237 M HN -0.060 nan 8.290 nan 0.000 0.473 238 E N 2.052 122.282 120.200 0.049 0.000 2.152 238 E HA 0.162 4.512 4.350 -0.001 0.000 0.285 238 E C 0.917 177.547 176.600 0.050 0.000 1.043 238 E CA -0.170 56.256 56.400 0.044 0.000 0.839 238 E CB 0.759 30.497 29.700 0.063 0.000 1.069 238 E HN 0.687 nan 8.360 nan 0.000 0.399 239 R N 3.425 123.933 120.500 0.012 0.000 2.159 239 R HA -0.133 4.207 4.340 -0.001 0.000 0.237 239 R C 0.968 177.331 176.300 0.105 0.000 1.131 239 R CA 1.713 57.839 56.100 0.044 0.000 0.982 239 R CB -0.953 29.238 30.300 -0.182 0.000 0.868 239 R HN 0.456 nan 8.270 nan 0.000 0.453 240 T N 1.740 116.332 114.554 0.063 0.000 2.751 240 T HA -0.159 4.191 4.350 -0.001 0.000 0.268 240 T C 0.716 175.477 174.700 0.101 0.000 1.045 240 T CA 2.214 64.355 62.100 0.069 0.000 1.142 240 T CB -0.379 68.518 68.868 0.048 0.000 0.851 240 T HN 0.398 nan 8.240 nan 0.000 0.474 241 D N -0.290 120.189 120.400 0.132 0.000 2.310 241 D HA 0.085 4.725 4.640 -0.001 0.000 0.212 241 D C 0.056 176.499 176.300 0.239 0.000 0.965 241 D CA 0.534 54.660 54.000 0.210 0.000 0.879 241 D CB 0.016 41.001 40.800 0.308 0.000 0.921 241 D HN 0.317 nan 8.370 nan 0.000 0.510 242 I N 0.324 120.995 120.570 0.168 0.000 2.362 242 I HA 0.138 4.308 4.170 -0.001 0.000 0.289 242 I C -0.220 175.958 176.117 0.102 0.000 0.994 242 I CA -0.227 61.156 61.300 0.138 0.000 1.158 242 I CB 1.920 39.978 38.000 0.097 0.000 1.315 242 I HN -0.331 nan 8.210 nan 0.000 0.451 243 T N 7.267 121.867 114.554 0.075 0.000 2.747 243 T HA 0.361 4.711 4.350 -0.001 0.000 0.301 243 T C 0.302 174.997 174.700 -0.009 0.000 0.952 243 T CA -0.570 61.552 62.100 0.037 0.000 0.983 243 T CB 0.164 69.054 68.868 0.037 0.000 0.930 243 T HN 0.231 nan 8.240 nan 0.000 0.494 244 M N 3.855 123.432 119.600 -0.037 0.000 2.219 244 M HA 0.303 4.783 4.480 -0.001 0.000 0.353 244 M C 0.491 176.754 176.300 -0.061 0.000 1.304 244 M CA 0.365 55.603 55.300 -0.104 0.000 1.115 244 M CB 0.204 32.691 32.600 -0.189 0.000 1.664 244 M HN 0.553 nan 8.290 nan 0.000 0.459 245 K N 1.086 121.450 120.400 -0.060 0.000 1.950 245 K HA 0.396 4.715 4.320 -0.001 0.000 0.259 245 K C -0.421 176.212 176.600 0.055 0.000 1.013 245 K CA -0.747 55.533 56.287 -0.012 0.000 1.147 245 K CB 0.501 32.977 32.500 -0.040 0.000 2.115 245 K HN 0.716 nan 8.250 nan 0.000 0.877 246 H N 0.341 119.485 119.070 0.124 0.000 2.771 246 H HA 0.195 4.751 4.556 -0.001 0.000 0.364 246 H C -0.618 174.815 175.328 0.174 0.000 1.133 246 H CA -0.553 55.589 56.048 0.156 0.000 1.423 246 H CB 0.317 30.120 29.762 0.069 0.000 1.425 246 H HN 0.110 nan 8.280 nan 0.000 0.606 247 K N 1.033 121.482 120.400 0.082 0.000 2.550 247 K HA -0.042 4.278 4.320 -0.001 0.000 0.280 247 K C -0.389 176.169 176.600 -0.070 0.000 0.987 247 K CA -0.245 55.835 56.287 -0.345 0.000 1.048 247 K CB 0.315 32.619 32.500 -0.326 0.000 0.879 247 K HN 0.337 nan 8.250 nan 0.000 0.491 248 L N 2.148 123.296 121.223 -0.125 0.000 2.397 248 L HA 0.177 4.516 4.340 -0.001 0.000 0.271 248 L C 1.060 178.029 176.870 0.165 0.000 1.148 248 L CA 1.337 56.214 54.840 0.062 0.000 0.825 248 L CB 0.612 42.679 42.059 0.013 0.000 1.117 248 L HN 0.914 nan 8.230 nan 0.000 0.456 249 G N 3.009 111.939 108.800 0.217 0.000 2.221 249 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.265 249 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.265 249 G C 0.934 175.860 174.900 0.043 0.000 1.041 249 G CA 0.588 45.794 45.100 0.177 0.000 0.807 249 G HN 1.839 nan 8.290 nan 0.000 0.502 250 G N -1.388 107.447 108.800 0.058 0.000 2.203 250 G HA2 0.253 4.212 3.960 -0.001 0.000 0.263 250 G HA3 0.253 4.212 3.960 -0.001 0.000 0.263 250 G C 1.900 176.780 174.900 -0.033 0.000 1.012 250 G CA 0.954 46.061 45.100 0.012 0.000 0.749 250 G HN 2.669 nan 8.290 nan 0.000 0.512 251 G N -1.192 107.575 108.800 -0.055 0.000 2.175 251 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.244 251 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.244 251 G C 1.110 175.924 174.900 -0.142 0.000 0.982 251 G CA 1.100 46.145 45.100 -0.091 0.000 0.641 251 G HN 1.819 nan 8.290 nan 0.000 0.527 252 Q N -0.814 118.841 119.800 -0.243 0.000 2.500 252 Q HA 0.133 4.473 4.340 -0.001 0.000 0.213 252 Q C 1.658 177.313 176.000 -0.575 0.000 0.974 252 Q CA 1.395 56.953 55.803 -0.408 0.000 0.918 252 Q CB -0.259 28.176 28.738 -0.505 0.000 0.980 252 Q HN 0.654 nan 8.270 nan 0.000 0.505 253 Y N 0.186 120.396 120.300 -0.150 0.000 2.467 253 Y HA 0.357 4.906 4.550 -0.001 0.000 0.250 253 Y C 1.402 177.227 175.900 -0.126 0.000 1.155 253 Y CA -0.119 57.871 58.100 -0.184 0.000 1.249 253 Y CB 1.059 39.327 38.460 -0.319 0.000 1.146 253 Y HN 0.323 nan 8.280 nan 0.000 0.524 254 G N 0.771 109.558 108.800 -0.023 0.000 2.498 254 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.251 254 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.251 254 G C -0.142 174.711 174.900 -0.080 0.000 1.170 254 G CA -0.349 44.732 45.100 -0.030 0.000 0.944 254 G HN 0.149 nan 8.290 nan 0.000 0.567 255 E N 1.122 121.308 120.200 -0.023 0.000 2.467 255 E HA 0.412 4.762 4.350 -0.001 0.000 0.321 255 E C -0.058 176.539 176.600 -0.005 0.000 1.388 255 E CA 0.245 56.644 56.400 -0.002 0.000 1.508 255 E CB 0.142 29.936 29.700 0.158 0.000 1.250 255 E HN 0.500 nan 8.360 nan 0.000 0.500 256 V N 1.903 121.684 119.914 -0.222 0.000 2.588 256 V HA 0.374 4.494 4.120 -0.001 0.000 0.304 256 V C -0.785 175.094 176.094 -0.358 0.000 1.042 256 V CA -0.858 61.360 62.300 -0.136 0.000 0.877 256 V CB 1.236 32.984 31.823 -0.126 0.000 0.996 256 V HN 0.238 nan 8.190 nan 0.000 0.425 257 Y N 1.089 121.328 120.300 -0.102 0.000 2.524 257 Y HA 0.452 5.002 4.550 -0.000 0.000 0.344 257 Y C 0.353 176.143 175.900 -0.182 0.000 1.012 257 Y CA -0.847 57.166 58.100 -0.146 0.000 1.068 257 Y CB 1.615 39.973 38.460 -0.171 0.000 1.249 257 Y HN 0.652 nan 8.280 nan 0.000 0.468 258 E N 1.180 121.289 120.200 -0.152 0.000 2.338 258 E HA 0.482 4.831 4.350 -0.001 0.000 0.272 258 E C -0.460 176.032 176.600 -0.179 0.000 1.029 258 E CA -0.121 56.139 56.400 -0.233 0.000 0.872 258 E CB 0.690 30.088 29.700 -0.503 0.000 1.015 258 E HN 0.887 nan 8.360 nan 0.000 0.417 259 G N 1.797 110.515 108.800 -0.135 0.000 2.658 259 G HA2 0.514 4.474 3.960 -0.001 0.000 0.292 259 G HA3 0.514 4.474 3.960 -0.001 0.000 0.292 259 G C -1.356 173.515 174.900 -0.049 0.000 1.320 259 G CA -0.561 44.486 45.100 -0.088 0.000 0.933 259 G HN 0.423 nan 8.290 nan 0.000 0.476 260 V N 0.443 120.363 119.914 0.012 0.000 2.487 260 V HA 0.382 4.502 4.120 -0.001 0.000 0.298 260 V C -1.052 175.162 176.094 0.200 0.000 1.028 260 V CA -0.849 61.499 62.300 0.080 0.000 0.860 260 V CB 1.877 33.730 31.823 0.050 0.000 0.991 260 V HN 0.711 nan 8.190 nan 0.000 0.427 261 W N 5.275 126.598 121.300 0.038 0.000 2.433 261 W HA 0.398 5.057 4.660 -0.001 0.000 0.331 261 W C 1.009 177.572 176.519 0.074 0.000 1.110 261 W CA -1.324 56.069 57.345 0.080 0.000 1.450 261 W CB 0.565 30.108 29.460 0.137 0.000 1.348 261 W HN 0.676 nan 8.180 nan 0.000 0.415 262 K N 3.566 124.136 120.400 0.284 0.000 2.057 262 K HA -0.245 4.074 4.320 -0.001 0.000 0.207 262 K C 2.026 178.572 176.600 -0.089 0.000 1.049 262 K CA 1.642 57.977 56.287 0.080 0.000 0.931 262 K CB 0.042 32.591 32.500 0.081 0.000 0.714 262 K HN 0.372 nan 8.250 nan 0.000 0.440 263 K N 0.535 120.812 120.400 -0.204 0.000 2.066 263 K HA -0.248 4.072 4.320 -0.001 0.000 0.221 263 K C 1.152 177.311 176.600 -0.734 0.000 1.056 263 K CA 2.074 58.024 56.287 -0.561 0.000 0.950 263 K CB -0.199 31.796 32.500 -0.841 0.000 0.726 263 K HN 0.233 nan 8.250 nan 0.000 0.456 264 Y N 0.571 120.540 120.300 -0.551 0.000 2.555 264 Y HA 0.132 4.682 4.550 -0.000 0.000 0.259 264 Y C 0.434 176.223 175.900 -0.184 0.000 1.179 264 Y CA 0.183 58.053 58.100 -0.383 0.000 1.230 264 Y CB 0.523 38.671 38.460 -0.520 0.000 1.146 264 Y HN 0.207 nan 8.280 nan 0.000 0.526 265 S N 0.039 115.732 115.700 -0.011 0.000 3.348 265 S HA -0.265 4.205 4.470 -0.001 0.000 0.366 265 S C -0.417 174.220 174.600 0.062 0.000 0.953 265 S CA 0.212 58.430 58.200 0.030 0.000 1.255 265 S CB -1.893 61.310 63.200 0.006 0.000 0.906 265 S HN 0.391 nan 8.310 nan 0.000 0.495 266 L N 1.485 122.782 121.223 0.123 0.000 2.313 266 L HA 0.650 4.989 4.340 -0.001 0.000 0.283 266 L C 0.272 177.226 176.870 0.141 0.000 1.013 266 L CA -0.016 54.905 54.840 0.136 0.000 0.816 266 L CB 1.815 43.992 42.059 0.196 0.000 1.236 266 L HN 0.375 nan 8.230 nan 0.000 0.419 267 T N 4.830 119.409 114.554 0.041 0.000 2.901 267 T HA 0.516 4.865 4.350 -0.001 0.000 0.301 267 T C -0.130 174.593 174.700 0.038 0.000 1.012 267 T CA 0.085 62.141 62.100 -0.073 0.000 1.135 267 T CB 0.560 69.231 68.868 -0.328 0.000 0.936 267 T HN 0.601 nan 8.240 nan 0.000 0.539 268 V N -0.306 119.627 119.914 0.031 0.000 3.160 268 V HA 1.010 5.130 4.120 -0.001 0.000 0.310 268 V C -0.645 175.512 176.094 0.105 0.000 1.181 268 V CA -1.649 60.723 62.300 0.120 0.000 1.047 268 V CB 1.737 33.614 31.823 0.090 0.000 1.068 268 V HN 0.976 nan 8.190 nan 0.000 0.441 269 A N 0.962 123.849 122.820 0.111 0.000 2.330 269 A HA 0.887 5.206 4.320 -0.001 0.000 0.327 269 A C -0.766 176.801 177.584 -0.028 0.000 1.155 269 A CA -0.680 51.391 52.037 0.056 0.000 0.803 269 A CB 1.553 20.561 19.000 0.013 0.000 1.208 269 A HN 1.500 nan 8.150 nan 0.000 0.477 270 V N 2.962 122.846 119.914 -0.050 0.000 2.409 270 V HA 0.340 4.459 4.120 -0.001 0.000 0.290 270 V C 0.006 176.094 176.094 -0.010 0.000 1.017 270 V CA -0.677 61.560 62.300 -0.105 0.000 0.841 270 V CB 1.323 32.964 31.823 -0.304 0.000 1.003 270 V HN 0.934 nan 8.190 nan 0.000 0.426 271 K N 2.634 123.064 120.400 0.051 0.000 2.201 271 K HA 0.637 4.957 4.320 -0.001 0.000 0.278 271 K C -0.231 176.584 176.600 0.358 0.000 1.027 271 K CA -0.045 56.347 56.287 0.174 0.000 0.909 271 K CB 1.495 34.078 32.500 0.139 0.000 1.062 271 K HN 0.767 nan 8.250 nan 0.000 0.465 272 T N 2.686 117.456 114.554 0.360 0.000 2.858 272 T HA 0.568 4.918 4.350 -0.001 0.000 0.285 272 T C -1.485 173.290 174.700 0.125 0.000 1.052 272 T CA -0.783 61.505 62.100 0.313 0.000 1.009 272 T CB 1.025 70.046 68.868 0.256 0.000 1.241 272 T HN 0.455 nan 8.240 nan 0.000 0.542 281 E N 1.015 121.293 120.200 0.129 0.000 2.152 281 E HA -0.203 4.147 4.350 -0.001 0.000 0.192 281 E C 1.788 178.436 176.600 0.080 0.000 0.983 281 E CA 1.859 58.313 56.400 0.091 0.000 0.818 281 E CB 0.170 29.903 29.700 0.055 0.000 0.758 281 E HN 0.540 nan 8.360 nan 0.000 0.467 282 E N -0.263 119.992 120.200 0.091 0.000 2.072 282 E HA -0.110 4.239 4.350 -0.001 0.000 0.190 282 E C 1.493 178.146 176.600 0.088 0.000 0.982 282 E CA 0.935 57.373 56.400 0.064 0.000 0.803 282 E CB -0.390 29.342 29.700 0.053 0.000 0.755 282 E HN 0.413 nan 8.360 nan 0.000 0.453 283 F N -0.141 119.817 119.950 0.012 0.000 2.146 283 F HA -0.150 4.376 4.527 -0.001 0.000 0.298 283 F C 1.657 177.444 175.800 -0.021 0.000 1.096 283 F CA 0.852 58.865 58.000 0.021 0.000 1.275 283 F CB -0.040 39.018 39.000 0.097 0.000 1.008 283 F HN 0.055 nan 8.300 nan 0.000 0.480 284 L N 0.856 122.190 121.223 0.185 0.000 2.093 284 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 284 L C 2.366 179.192 176.870 -0.074 0.000 1.085 284 L CA 1.691 56.539 54.840 0.014 0.000 0.755 284 L CB -1.220 40.849 42.059 0.016 0.000 0.904 284 L HN 0.139 nan 8.230 nan 0.000 0.435 285 K N -0.225 120.146 120.400 -0.047 0.000 2.057 285 K HA -0.230 4.090 4.320 -0.001 0.000 0.207 285 K C 2.115 178.639 176.600 -0.126 0.000 1.049 285 K CA 1.509 57.755 56.287 -0.068 0.000 0.931 285 K CB -0.023 32.455 32.500 -0.038 0.000 0.714 285 K HN 0.358 nan 8.250 nan 0.000 0.440 286 E N 0.008 120.104 120.200 -0.173 0.000 2.051 286 E HA -0.225 4.124 4.350 -0.001 0.000 0.192 286 E C 1.820 178.238 176.600 -0.303 0.000 0.991 286 E CA 1.183 57.435 56.400 -0.247 0.000 0.799 286 E CB -0.206 29.315 29.700 -0.298 0.000 0.748 286 E HN 0.421 nan 8.360 nan 0.000 0.449 287 A N 1.383 123.991 122.820 -0.353 0.000 1.892 287 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 287 A C 2.459 179.866 177.584 -0.295 0.000 1.188 287 A CA 2.347 54.176 52.037 -0.347 0.000 0.631 287 A CB -1.076 17.731 19.000 -0.323 0.000 0.822 287 A HN 0.460 nan 8.150 nan 0.000 0.447 288 A N -0.814 121.880 122.820 -0.211 0.000 1.908 288 A HA -0.025 4.295 4.320 -0.001 0.000 0.218 288 A C 2.260 179.751 177.584 -0.155 0.000 1.181 288 A CA 1.894 53.837 52.037 -0.157 0.000 0.627 288 A CB -1.008 17.942 19.000 -0.085 0.000 0.818 288 A HN 0.442 nan 8.150 nan 0.000 0.445 289 V N -0.130 119.689 119.914 -0.159 0.000 2.343 289 V HA -0.319 3.801 4.120 -0.001 0.000 0.247 289 V C 2.632 178.547 176.094 -0.299 0.000 1.051 289 V CA 2.296 64.488 62.300 -0.180 0.000 1.036 289 V CB -0.674 31.019 31.823 -0.217 0.000 0.654 289 V HN 0.589 nan 8.190 nan 0.000 0.451 290 M N -0.740 118.656 119.600 -0.340 0.000 2.279 290 M HA -0.185 4.294 4.480 -0.001 0.000 0.264 290 M C 2.099 178.130 176.300 -0.447 0.000 1.062 290 M CA 1.631 56.700 55.300 -0.385 0.000 1.099 290 M CB -0.433 31.928 32.600 -0.398 0.000 1.394 290 M HN 0.234 nan 8.290 nan 0.000 0.426 291 K N -0.031 120.069 120.400 -0.500 0.000 2.283 291 K HA -0.110 4.210 4.320 -0.001 0.000 0.202 291 K C 1.510 178.021 176.600 -0.148 0.000 1.048 291 K CA 0.722 56.676 56.287 -0.556 0.000 0.948 291 K CB 0.018 32.219 32.500 -0.499 0.000 0.742 291 K HN 0.257 nan 8.250 nan 0.000 0.458 292 E N 0.608 120.751 120.200 -0.095 0.000 2.447 292 E HA 0.049 4.399 4.350 -0.001 0.000 0.195 292 E C 0.765 177.421 176.600 0.094 0.000 1.028 292 E CA 0.298 56.734 56.400 0.060 0.000 0.876 292 E CB 0.168 29.964 29.700 0.160 0.000 0.885 292 E HN 0.435 nan 8.360 nan 0.000 0.500 293 I N -1.349 119.210 120.570 -0.018 0.000 2.404 293 I HA 0.558 4.727 4.170 -0.001 0.000 0.293 293 I C -0.461 175.684 176.117 0.047 0.000 0.992 293 I CA -1.018 60.340 61.300 0.096 0.000 1.149 293 I CB 1.741 39.705 38.000 -0.060 0.000 1.315 293 I HN -0.286 nan 8.210 nan 0.000 0.446 294 K N 5.493 125.929 120.400 0.061 0.000 2.581 294 K HA 0.479 4.799 4.320 -0.001 0.000 0.249 294 K C -1.760 174.633 176.600 -0.345 0.000 0.966 294 K CA -0.535 55.705 56.287 -0.078 0.000 0.811 294 K CB 1.461 33.982 32.500 0.035 0.000 1.223 294 K HN 0.895 nan 8.250 nan 0.000 0.438 295 H N 3.901 122.707 119.070 -0.441 0.000 3.094 295 H HA 0.232 4.788 4.556 -0.001 0.000 0.346 295 H C -2.490 172.670 175.328 -0.280 0.000 1.238 295 H CA -1.469 54.261 56.048 -0.530 0.000 1.209 295 H CB 2.369 31.616 29.762 -0.858 0.000 1.911 295 H HN 0.391 nan 8.280 nan 0.000 0.540 296 P HA -0.021 nan 4.420 nan 0.000 0.221 296 P C -0.036 177.224 177.300 -0.066 0.000 1.145 296 P CA 1.283 64.224 63.100 -0.265 0.000 0.795 296 P CB 0.281 31.790 31.700 -0.317 0.000 0.775 297 N N -1.528 117.282 118.700 0.184 0.000 2.275 297 N HA 0.211 4.950 4.740 -0.001 0.000 0.236 297 N C -0.405 175.105 175.510 0.000 0.000 1.154 297 N CA -0.105 52.997 53.050 0.087 0.000 0.866 297 N CB 0.269 38.805 38.487 0.081 0.000 1.093 297 N HN 0.067 nan 8.380 nan 0.000 0.515 298 L N 0.647 121.864 121.223 -0.010 0.000 2.346 298 L HA 0.444 4.783 4.340 -0.001 0.000 0.276 298 L C 0.032 176.852 176.870 -0.083 0.000 1.006 298 L CA -1.154 53.635 54.840 -0.085 0.000 0.817 298 L CB 2.115 44.103 42.059 -0.117 0.000 1.272 298 L HN -0.102 nan 8.230 nan 0.000 0.421 299 V N 3.606 123.463 119.914 -0.095 0.000 2.644 299 V HA -0.113 4.007 4.120 -0.001 0.000 0.305 299 V C 0.331 176.375 176.094 -0.083 0.000 1.053 299 V CA 0.345 62.598 62.300 -0.079 0.000 1.186 299 V CB 1.079 32.860 31.823 -0.070 0.000 0.895 299 V HN 0.891 nan 8.190 nan 0.000 0.490 300 Q N 5.521 125.289 119.800 -0.054 0.000 2.314 300 Q HA 0.324 4.664 4.340 -0.001 0.000 0.257 300 Q C -0.493 175.479 176.000 -0.047 0.000 0.975 300 Q CA -0.815 54.965 55.803 -0.038 0.000 0.933 300 Q CB 1.238 29.979 28.738 0.004 0.000 1.195 300 Q HN 0.811 nan 8.270 nan 0.000 0.426 301 L N 4.814 125.971 121.223 -0.111 0.000 2.499 301 L HA 0.015 4.355 4.340 -0.001 0.000 0.273 301 L C -0.245 176.631 176.870 0.010 0.000 1.195 301 L CA 0.817 55.554 54.840 -0.172 0.000 0.882 301 L CB 0.509 42.298 42.059 -0.451 0.000 1.133 301 L HN 0.905 nan 8.230 nan 0.000 0.483 302 L N 4.427 125.663 121.223 0.022 0.000 2.537 302 L HA 0.527 4.867 4.340 -0.001 0.000 0.224 302 L C 0.913 177.868 176.870 0.142 0.000 1.065 302 L CA 0.333 55.234 54.840 0.102 0.000 0.860 302 L CB 0.009 42.012 42.059 -0.093 0.000 1.086 302 L HN 0.852 nan 8.230 nan 0.000 0.482 303 G N -0.128 108.716 108.800 0.073 0.000 2.328 303 G HA2 0.443 4.403 3.960 -0.001 0.000 0.295 303 G HA3 0.443 4.403 3.960 -0.001 0.000 0.295 303 G C -1.863 173.049 174.900 0.020 0.000 1.413 303 G CA 0.028 45.203 45.100 0.125 0.000 0.817 303 G HN -0.125 nan 8.290 nan 0.000 0.546 304 V N -3.640 116.305 119.914 0.052 0.000 3.130 304 V HA 0.863 4.983 4.120 -0.001 0.000 0.310 304 V C -0.555 175.571 176.094 0.053 0.000 1.158 304 V CA -1.138 61.184 62.300 0.035 0.000 1.029 304 V CB 1.657 33.463 31.823 -0.027 0.000 1.057 304 V HN 1.324 nan 8.190 nan 0.000 0.436 305 C N 2.001 121.352 119.300 0.085 0.000 2.534 305 C HA 0.680 5.139 4.460 -0.001 0.000 0.309 305 C C 0.953 175.956 174.990 0.021 0.000 1.072 305 C CA 0.329 59.355 59.018 0.014 0.000 1.441 305 C CB -0.130 27.554 27.740 -0.094 0.000 1.906 305 C HN 1.104 nan 8.230 nan 0.000 0.429 306 T N -1.890 112.604 114.554 -0.100 0.000 3.231 306 T HA 0.150 4.500 4.350 -0.001 0.000 0.292 306 T C 1.312 175.820 174.700 -0.319 0.000 1.001 306 T CA -0.184 61.649 62.100 -0.444 0.000 0.920 306 T CB 0.140 68.695 68.868 -0.521 0.000 1.140 306 T HN 0.330 nan 8.240 nan 0.000 0.525 307 R N 1.902 122.373 120.500 -0.049 0.000 2.056 307 R HA 0.314 4.654 4.340 -0.001 0.000 0.227 307 R C 0.575 176.967 176.300 0.154 0.000 1.149 307 R CA 1.215 57.328 56.100 0.023 0.000 0.937 307 R CB -0.087 30.220 30.300 0.012 0.000 0.835 307 R HN 0.592 nan 8.270 nan 0.000 0.430 308 E N -0.601 119.716 120.200 0.195 0.000 2.336 308 E HA 0.373 4.723 4.350 -0.001 0.000 0.267 308 E C -2.582 174.090 176.600 0.120 0.000 0.906 308 E CA -2.383 54.116 56.400 0.165 0.000 0.781 308 E CB 1.892 31.609 29.700 0.029 0.000 1.261 308 E HN -0.048 nan 8.360 nan 0.000 0.436 309 P HA 0.100 nan 4.420 nan 0.000 0.272 309 P C -2.443 174.693 177.300 -0.273 0.000 1.230 309 P CA -1.013 61.797 63.100 -0.483 0.000 0.788 309 P CB -0.314 31.058 31.700 -0.547 0.000 0.949 310 P HA 0.202 nan 4.420 nan 0.000 0.281 310 P C -0.678 176.476 177.300 -0.245 0.000 1.252 310 P CA -0.086 62.821 63.100 -0.322 0.000 0.778 310 P CB 0.374 31.982 31.700 -0.154 0.000 0.895 311 F N 2.097 121.909 119.950 -0.229 0.000 2.484 311 F HA 0.194 4.721 4.527 -0.001 0.000 0.360 311 F C 0.813 176.731 175.800 0.197 0.000 1.101 311 F CA -0.372 57.546 58.000 -0.138 0.000 1.251 311 F CB 0.447 39.286 39.000 -0.268 0.000 1.132 311 F HN 0.245 nan 8.300 nan 0.000 0.570 312 Y N 3.228 123.745 120.300 0.362 0.000 2.429 312 Y HA 0.587 5.137 4.550 -0.001 0.000 0.342 312 Y C -0.130 175.934 175.900 0.273 0.000 1.004 312 Y CA -1.344 56.935 58.100 0.299 0.000 1.075 312 Y CB 2.202 40.734 38.460 0.121 0.000 1.214 312 Y HN 0.279 nan 8.280 nan 0.000 0.455 313 I N 4.563 125.330 120.570 0.329 0.000 2.418 313 I HA 0.321 4.490 4.170 -0.001 0.000 0.287 313 I C -1.103 175.008 176.117 -0.011 0.000 1.008 313 I CA -0.646 60.666 61.300 0.019 0.000 1.104 313 I CB 1.609 39.483 38.000 -0.211 0.000 1.264 313 I HN 0.382 nan 8.210 nan 0.000 0.438 314 I N 5.784 126.323 120.570 -0.053 0.000 2.378 314 I HA 0.450 4.620 4.170 -0.001 0.000 0.291 314 I C 0.442 176.503 176.117 -0.093 0.000 0.992 314 I CA -0.069 61.181 61.300 -0.085 0.000 1.154 314 I CB 1.911 39.828 38.000 -0.139 0.000 1.315 314 I HN 0.587 nan 8.210 nan 0.000 0.448 315 T N 1.068 115.585 114.554 -0.062 0.000 2.888 315 T HA 0.591 4.941 4.350 -0.001 0.000 0.288 315 T C -0.292 174.418 174.700 0.016 0.000 1.063 315 T CA -1.042 61.034 62.100 -0.040 0.000 1.010 315 T CB 1.306 70.145 68.868 -0.048 0.000 1.214 315 T HN 0.634 nan 8.240 nan 0.000 0.533 316 E N 0.313 120.537 120.200 0.039 0.000 2.438 316 E HA 0.218 4.568 4.350 -0.001 0.000 0.261 316 E C -1.164 175.497 176.600 0.101 0.000 1.103 316 E CA -0.743 55.710 56.400 0.088 0.000 0.959 316 E CB 0.285 30.022 29.700 0.061 0.000 0.958 316 E HN 0.537 nan 8.360 nan 0.000 0.447 317 F N 2.304 122.244 119.950 -0.016 0.000 2.420 317 F HA 0.323 4.849 4.527 -0.001 0.000 0.342 317 F C -0.533 175.247 175.800 -0.033 0.000 1.113 317 F CA -1.081 56.895 58.000 -0.039 0.000 1.059 317 F CB 1.228 40.208 39.000 -0.034 0.000 1.128 317 F HN 0.332 nan 8.300 nan 0.000 0.475 318 M N 6.068 125.300 119.600 -0.614 0.000 2.088 318 M HA 0.160 4.640 4.480 -0.001 0.000 0.346 318 M C 1.145 177.161 176.300 -0.473 0.000 1.111 318 M CA -0.225 54.860 55.300 -0.358 0.000 1.017 318 M CB 1.209 33.668 32.600 -0.235 0.000 1.568 318 M HN 0.725 nan 8.290 nan 0.000 0.445 319 T N 2.133 116.560 114.554 -0.211 0.000 2.653 319 T HA -0.192 4.158 4.350 -0.001 0.000 0.268 319 T C 1.100 175.564 174.700 -0.394 0.000 1.035 319 T CA 2.129 64.075 62.100 -0.256 0.000 1.154 319 T CB -0.228 68.404 68.868 -0.394 0.000 0.862 319 T HN 0.578 nan 8.240 nan 0.000 0.441 320 Y N 0.966 121.236 120.300 -0.049 0.000 2.468 320 Y HA 0.409 4.958 4.550 -0.001 0.000 0.268 320 Y C 1.676 177.593 175.900 0.027 0.000 1.177 320 Y CA -0.077 58.044 58.100 0.034 0.000 1.265 320 Y CB -0.080 38.385 38.460 0.009 0.000 1.103 320 Y HN 0.445 nan 8.280 nan 0.000 0.522 321 G N 1.357 110.149 108.800 -0.012 0.000 2.681 321 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.220 321 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.220 321 G C -0.465 174.490 174.900 0.091 0.000 1.353 321 G CA -0.465 44.639 45.100 0.006 0.000 0.872 321 G HN 0.603 nan 8.290 nan 0.000 0.557 322 N N -0.508 118.300 118.700 0.179 0.000 2.482 322 N HA 0.395 5.135 4.740 -0.001 0.000 0.260 322 N C 1.357 176.998 175.510 0.219 0.000 1.236 322 N CA 0.108 53.299 53.050 0.235 0.000 0.938 322 N CB 0.973 39.660 38.487 0.334 0.000 1.128 322 N HN 1.000 nan 8.380 nan 0.000 0.448 323 L N 1.424 122.757 121.223 0.184 0.000 2.141 323 L HA 0.027 4.366 4.340 -0.001 0.000 0.209 323 L C 1.679 178.680 176.870 0.219 0.000 1.094 323 L CA 1.266 56.212 54.840 0.178 0.000 0.763 323 L CB -1.002 41.114 42.059 0.096 0.000 0.908 323 L HN 0.829 nan 8.230 nan 0.000 0.437 324 L N -0.387 120.953 121.223 0.195 0.000 1.976 324 L HA -0.197 4.143 4.340 -0.001 0.000 0.209 324 L C 2.099 179.077 176.870 0.180 0.000 1.071 324 L CA 2.026 56.977 54.840 0.185 0.000 0.746 324 L CB -1.041 41.124 42.059 0.176 0.000 0.890 324 L HN 0.296 nan 8.230 nan 0.000 0.432 325 D N -1.668 118.839 120.400 0.179 0.000 2.178 325 D HA -0.249 4.391 4.640 -0.001 0.000 0.201 325 D C 2.026 178.428 176.300 0.171 0.000 0.980 325 D CA 1.459 55.552 54.000 0.155 0.000 0.842 325 D CB -0.286 40.601 40.800 0.145 0.000 0.948 325 D HN 0.485 nan 8.370 nan 0.000 0.472 326 Y N 1.442 121.811 120.300 0.114 0.000 2.128 326 Y HA -0.183 4.367 4.550 -0.001 0.000 0.284 326 Y C 2.223 178.186 175.900 0.105 0.000 1.154 326 Y CA 1.356 59.523 58.100 0.110 0.000 1.149 326 Y CB -0.386 38.139 38.460 0.107 0.000 0.976 326 Y HN -0.096 nan 8.280 nan 0.000 0.505 327 L N -0.401 120.914 121.223 0.154 0.000 2.141 327 L HA -0.188 4.151 4.340 -0.001 0.000 0.209 327 L C 2.553 179.484 176.870 0.101 0.000 1.094 327 L CA 1.352 56.271 54.840 0.133 0.000 0.763 327 L CB -0.407 41.747 42.059 0.159 0.000 0.908 327 L HN 0.121 nan 8.230 nan 0.000 0.437 328 R N -0.125 120.422 120.500 0.078 0.000 2.115 328 R HA -0.098 4.242 4.340 -0.001 0.000 0.226 328 R C 1.656 177.952 176.300 -0.008 0.000 1.100 328 R CA 1.053 57.186 56.100 0.055 0.000 0.980 328 R CB -0.009 30.334 30.300 0.071 0.000 0.875 328 R HN 0.406 nan 8.270 nan 0.000 0.445 329 E N -0.087 120.090 120.200 -0.039 0.000 2.474 329 E HA 0.008 4.357 4.350 -0.001 0.000 0.195 329 E C 0.435 176.949 176.600 -0.144 0.000 1.039 329 E CA -0.210 56.151 56.400 -0.066 0.000 0.881 329 E CB 0.362 30.052 29.700 -0.017 0.000 0.970 329 E HN 0.345 nan 8.360 nan 0.000 0.486 330 C N 0.954 120.113 119.300 -0.234 0.000 2.580 330 C HA 0.307 4.767 4.460 -0.001 0.000 0.371 330 C C 0.635 175.513 174.990 -0.186 0.000 1.308 330 C CA -1.430 57.398 59.018 -0.317 0.000 2.428 330 C CB 0.192 27.658 27.740 -0.457 0.000 2.529 330 C HN 0.157 nan 8.230 nan 0.000 0.657 331 N N 1.249 119.864 118.700 -0.142 0.000 2.399 331 N HA 0.167 4.907 4.740 -0.001 0.000 0.259 331 N C 1.093 176.544 175.510 -0.098 0.000 1.160 331 N CA 0.012 53.004 53.050 -0.096 0.000 0.946 331 N CB 0.146 38.607 38.487 -0.044 0.000 1.156 331 N HN 0.721 nan 8.380 nan 0.000 0.489 332 R N 1.971 122.371 120.500 -0.165 0.000 2.189 332 R HA -0.055 4.284 4.340 -0.001 0.000 0.223 332 R C 1.164 177.426 176.300 -0.064 0.000 1.092 332 R CA 0.782 56.767 56.100 -0.192 0.000 0.989 332 R CB 0.159 30.183 30.300 -0.459 0.000 0.876 332 R HN 0.648 nan 8.270 nan 0.000 0.457 333 Q N 0.716 120.486 119.800 -0.050 0.000 2.079 333 Q HA -0.174 4.165 4.340 -0.001 0.000 0.200 333 Q C 1.861 177.873 176.000 0.020 0.000 0.974 333 Q CA 1.228 57.025 55.803 -0.011 0.000 0.840 333 Q CB -0.064 28.667 28.738 -0.012 0.000 0.898 333 Q HN 0.494 nan 8.270 nan 0.000 0.430 334 E N 0.451 120.669 120.200 0.030 0.000 2.047 334 E HA -0.082 4.267 4.350 -0.001 0.000 0.191 334 E C 0.061 176.701 176.600 0.066 0.000 0.987 334 E CA 0.653 57.099 56.400 0.075 0.000 0.799 334 E CB 0.465 30.225 29.700 0.100 0.000 0.752 334 E HN 0.016 nan 8.360 nan 0.000 0.449 335 V N 3.176 123.120 119.914 0.049 0.000 2.174 335 V HA 0.085 4.204 4.120 -0.001 0.000 0.259 335 V C 0.186 176.350 176.094 0.116 0.000 1.261 335 V CA -0.210 62.107 62.300 0.028 0.000 1.137 335 V CB 0.119 32.005 31.823 0.104 0.000 1.290 335 V HN 0.223 nan 8.190 nan 0.000 0.486 336 S N 2.789 118.523 115.700 0.056 0.000 2.671 336 S HA 0.662 5.132 4.470 -0.001 0.000 0.272 336 S C 1.638 176.275 174.600 0.062 0.000 1.174 336 S CA 0.031 58.282 58.200 0.084 0.000 1.004 336 S CB 1.565 64.796 63.200 0.052 0.000 1.077 336 S HN 0.601 nan 8.310 nan 0.000 0.553 337 A N 0.232 123.088 122.820 0.060 0.000 1.892 337 A HA -0.064 4.255 4.320 -0.001 0.000 0.218 337 A C 2.255 179.864 177.584 0.041 0.000 1.188 337 A CA 1.872 53.928 52.037 0.032 0.000 0.631 337 A CB -1.430 17.593 19.000 0.037 0.000 0.822 337 A HN 1.017 nan 8.150 nan 0.000 0.447 338 V N -0.212 119.741 119.914 0.064 0.000 2.490 338 V HA -0.178 3.942 4.120 -0.001 0.000 0.250 338 V C 2.396 178.572 176.094 0.137 0.000 1.061 338 V CA 2.230 64.601 62.300 0.118 0.000 1.064 338 V CB -0.347 31.544 31.823 0.113 0.000 0.670 338 V HN 0.344 nan 8.190 nan 0.000 0.461 339 V N 0.207 120.153 119.914 0.053 0.000 2.295 339 V HA -0.252 3.867 4.120 -0.001 0.000 0.246 339 V C 2.414 178.493 176.094 -0.025 0.000 1.049 339 V CA 2.316 64.612 62.300 -0.007 0.000 1.024 339 V CB -0.644 31.029 31.823 -0.250 0.000 0.648 339 V HN 0.509 nan 8.190 nan 0.000 0.447 340 L N -0.591 120.589 121.223 -0.072 0.000 2.013 340 L HA -0.236 4.104 4.340 -0.001 0.000 0.212 340 L C 2.551 179.352 176.870 -0.114 0.000 1.073 340 L CA 1.510 56.269 54.840 -0.135 0.000 0.753 340 L CB -0.844 41.093 42.059 -0.203 0.000 0.890 340 L HN 0.355 nan 8.230 nan 0.000 0.432 341 L N -0.561 120.649 121.223 -0.022 0.000 1.990 341 L HA -0.305 4.035 4.340 -0.001 0.000 0.213 341 L C 2.569 179.383 176.870 -0.092 0.000 1.072 341 L CA 1.960 56.808 54.840 0.013 0.000 0.755 341 L CB -0.972 41.206 42.059 0.198 0.000 0.889 341 L HN 0.202 nan 8.230 nan 0.000 0.432 342 Y N -0.107 120.057 120.300 -0.226 0.000 2.165 342 Y HA -0.279 4.271 4.550 -0.001 0.000 0.286 342 Y C 2.405 178.083 175.900 -0.370 0.000 1.155 342 Y CA 2.215 60.014 58.100 -0.502 0.000 1.164 342 Y CB -0.488 37.785 38.460 -0.312 0.000 0.978 342 Y HN 0.273 nan 8.280 nan 0.000 0.513 343 M N -0.516 118.884 119.600 -0.334 0.000 2.117 343 M HA -0.188 4.292 4.480 -0.001 0.000 0.262 343 M C 2.471 178.568 176.300 -0.337 0.000 1.065 343 M CA 1.779 56.852 55.300 -0.380 0.000 1.114 343 M CB -0.692 31.769 32.600 -0.232 0.000 1.361 343 M HN 0.360 nan 8.290 nan 0.000 0.408 344 A N 0.024 122.625 122.820 -0.365 0.000 1.933 344 A HA -0.136 4.184 4.320 -0.001 0.000 0.218 344 A C 2.206 179.486 177.584 -0.506 0.000 1.175 344 A CA 2.182 53.942 52.037 -0.461 0.000 0.628 344 A CB -1.095 17.421 19.000 -0.807 0.000 0.814 344 A HN 0.468 nan 8.150 nan 0.000 0.444 345 T N -0.002 114.238 114.554 -0.524 0.000 2.777 345 T HA -0.157 4.193 4.350 -0.001 0.000 0.266 345 T C 2.062 176.708 174.700 -0.089 0.000 1.040 345 T CA 1.644 63.578 62.100 -0.277 0.000 1.141 345 T CB -0.257 68.459 68.868 -0.254 0.000 0.868 345 T HN 0.619 nan 8.240 nan 0.000 0.444 346 Q N 0.264 119.922 119.800 -0.238 0.000 2.084 346 Q HA -0.034 4.306 4.340 -0.001 0.000 0.202 346 Q C 2.348 178.282 176.000 -0.110 0.000 0.978 346 Q CA 1.269 56.962 55.803 -0.184 0.000 0.844 346 Q CB -0.409 28.100 28.738 -0.382 0.000 0.898 346 Q HN 0.520 nan 8.270 nan 0.000 0.426 347 I N 0.729 121.236 120.570 -0.105 0.000 2.226 347 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 347 I C 2.610 178.670 176.117 -0.095 0.000 1.100 347 I CA 1.373 62.645 61.300 -0.047 0.000 1.374 347 I CB -0.367 37.691 38.000 0.098 0.000 1.057 347 I HN 0.219 nan 8.210 nan 0.000 0.413 348 S N -0.762 114.908 115.700 -0.050 0.000 2.402 348 S HA -0.172 4.298 4.470 -0.001 0.000 0.229 348 S C 2.133 176.676 174.600 -0.095 0.000 1.021 348 S CA 1.293 59.398 58.200 -0.159 0.000 0.974 348 S CB -0.474 62.746 63.200 0.034 0.000 0.800 348 S HN 0.400 nan 8.310 nan 0.000 0.484 349 S N 1.917 117.604 115.700 -0.021 0.000 2.368 349 S HA 0.007 4.477 4.470 -0.001 0.000 0.225 349 S C 2.130 176.499 174.600 -0.385 0.000 1.030 349 S CA 1.244 59.302 58.200 -0.236 0.000 0.999 349 S CB -0.927 62.236 63.200 -0.061 0.000 0.844 349 S HN 0.799 nan 8.310 nan 0.000 0.459 350 A N 1.503 124.061 122.820 -0.438 0.000 1.930 350 A HA 0.004 4.323 4.320 -0.001 0.000 0.217 350 A C 2.213 179.529 177.584 -0.446 0.000 1.175 350 A CA 1.574 53.228 52.037 -0.637 0.000 0.627 350 A CB -0.501 18.293 19.000 -0.342 0.000 0.815 350 A HN 0.546 nan 8.150 nan 0.000 0.443 351 M N -0.660 118.639 119.600 -0.501 0.000 2.200 351 M HA -0.049 4.431 4.480 -0.001 0.000 0.265 351 M C 1.957 177.943 176.300 -0.523 0.000 1.066 351 M CA 1.505 56.344 55.300 -0.768 0.000 1.127 351 M CB -1.355 30.174 32.600 -1.785 0.000 1.379 351 M HN 0.718 nan 8.290 nan 0.000 0.420 352 E N -0.198 119.824 120.200 -0.298 0.000 2.085 352 E HA -0.269 4.081 4.350 -0.001 0.000 0.194 352 E C 2.092 178.672 176.600 -0.034 0.000 0.994 352 E CA 1.467 57.836 56.400 -0.052 0.000 0.801 352 E CB -0.298 29.377 29.700 -0.041 0.000 0.743 352 E HN 0.481 nan 8.360 nan 0.000 0.453 353 Y N 1.253 121.422 120.300 -0.218 0.000 2.097 353 Y HA -0.253 4.296 4.550 -0.001 0.000 0.282 353 Y C 2.053 177.917 175.900 -0.060 0.000 1.152 353 Y CA 2.100 60.113 58.100 -0.144 0.000 1.136 353 Y CB -0.335 37.962 38.460 -0.272 0.000 0.975 353 Y HN 0.034 nan 8.280 nan 0.000 0.498 354 L N 0.249 121.439 121.223 -0.055 0.000 2.042 354 L HA -0.259 4.081 4.340 -0.001 0.000 0.210 354 L C 2.586 179.457 176.870 0.003 0.000 1.076 354 L CA 2.008 56.846 54.840 -0.004 0.000 0.749 354 L CB -0.770 41.313 42.059 0.039 0.000 0.893 354 L HN 0.374 nan 8.230 nan 0.000 0.432 355 E N 0.859 121.058 120.200 -0.002 0.000 2.038 355 E HA -0.306 4.043 4.350 -0.001 0.000 0.195 355 E C 2.283 178.876 176.600 -0.013 0.000 1.000 355 E CA 1.615 58.052 56.400 0.061 0.000 0.803 355 E CB -0.026 29.770 29.700 0.160 0.000 0.750 355 E HN 0.307 nan 8.360 nan 0.000 0.448 356 K N 0.541 120.906 120.400 -0.059 0.000 2.063 356 K HA -0.174 4.146 4.320 -0.001 0.000 0.208 356 K C 1.710 178.222 176.600 -0.146 0.000 1.048 356 K CA 1.471 57.704 56.287 -0.089 0.000 0.928 356 K CB 0.025 32.471 32.500 -0.090 0.000 0.713 356 K HN 0.004 nan 8.250 nan 0.000 0.442 357 K N 0.570 120.837 120.400 -0.222 0.000 2.487 357 K HA 0.017 4.336 4.320 -0.001 0.000 0.192 357 K C -0.061 176.354 176.600 -0.308 0.000 1.027 357 K CA 0.227 56.377 56.287 -0.229 0.000 1.054 357 K CB 0.013 32.411 32.500 -0.170 0.000 0.824 357 K HN 0.291 nan 8.250 nan 0.000 0.510 358 N N 0.089 118.667 118.700 -0.203 0.000 2.776 358 N HA -0.182 4.558 4.740 -0.001 0.000 0.249 358 N C -0.681 174.634 175.510 -0.325 0.000 1.111 358 N CA 0.960 53.877 53.050 -0.221 0.000 0.711 358 N CB -1.637 36.700 38.487 -0.250 0.000 1.065 358 N HN 0.113 nan 8.380 nan 0.000 0.556 359 F N 0.135 120.053 119.950 -0.054 0.000 2.408 359 F HA 0.646 5.172 4.527 -0.001 0.000 0.325 359 F C 0.994 176.801 175.800 0.011 0.000 1.082 359 F CA -0.787 57.192 58.000 -0.036 0.000 1.032 359 F CB 0.935 39.898 39.000 -0.062 0.000 1.259 359 F HN -0.208 nan 8.300 nan 0.000 0.503 360 I N 0.647 121.375 120.570 0.263 0.000 2.608 360 I HA 0.195 4.364 4.170 -0.001 0.000 0.295 360 I C 0.690 176.919 176.117 0.186 0.000 1.049 360 I CA -0.424 61.008 61.300 0.220 0.000 1.063 360 I CB 1.623 39.743 38.000 0.200 0.000 1.248 360 I HN 0.604 nan 8.210 nan 0.000 0.424 361 H N 4.920 124.057 119.070 0.111 0.000 2.306 361 H HA 0.186 4.741 4.556 -0.001 0.000 0.307 361 H C 0.805 176.162 175.328 0.049 0.000 1.061 361 H CA 1.839 57.914 56.048 0.045 0.000 1.359 361 H CB 0.504 30.286 29.762 0.034 0.000 1.407 361 H HN 0.598 nan 8.280 nan 0.000 0.517 362 R N -0.848 119.854 120.500 0.336 0.000 3.405 362 R HA -0.150 4.190 4.340 -0.001 0.000 0.458 362 R C -0.584 175.903 176.300 0.312 0.000 0.589 362 R CA 1.215 57.459 56.100 0.239 0.000 1.480 362 R CB -1.415 28.843 30.300 -0.070 0.000 2.107 362 R HN 0.363 nan 8.270 nan 0.000 0.379 363 D N 0.475 121.182 120.400 0.511 0.000 3.100 363 D HA 0.162 4.802 4.640 -0.001 0.000 0.350 363 D C -1.231 175.195 176.300 0.209 0.000 1.310 363 D CA -0.358 53.854 54.000 0.353 0.000 0.741 363 D CB 0.318 41.269 40.800 0.253 0.000 1.248 363 D HN 0.034 nan 8.370 nan 0.000 0.527 364 L N 1.539 122.793 121.223 0.052 0.000 2.367 364 L HA 0.750 5.090 4.340 -0.001 0.000 0.275 364 L C -0.472 176.402 176.870 0.007 0.000 1.129 364 L CA 0.292 55.000 54.840 -0.221 0.000 0.839 364 L CB 0.787 42.791 42.059 -0.092 0.000 1.133 364 L HN 0.270 nan 8.230 nan 0.000 0.453 365 A N 3.618 126.404 122.820 -0.056 0.000 2.549 365 A HA 0.632 4.952 4.320 -0.001 0.000 0.291 365 A C 0.220 177.816 177.584 0.020 0.000 1.034 365 A CA -0.136 51.880 52.037 -0.035 0.000 0.655 365 A CB -0.040 18.599 19.000 -0.601 0.000 1.299 365 A HN 1.092 nan 8.150 nan 0.000 0.427 366 A N 0.383 123.284 122.820 0.135 0.000 2.067 366 A HA -0.050 4.269 4.320 -0.001 0.000 0.219 366 A C 1.840 179.488 177.584 0.108 0.000 1.158 366 A CA 1.757 53.866 52.037 0.120 0.000 0.661 366 A CB -0.557 18.547 19.000 0.173 0.000 0.801 366 A HN 1.099 nan 8.150 nan 0.000 0.452 367 R N -0.986 119.561 120.500 0.080 0.000 2.237 367 R HA 0.043 4.382 4.340 -0.001 0.000 0.219 367 R C 0.427 176.872 176.300 0.241 0.000 1.080 367 R CA 1.321 57.508 56.100 0.144 0.000 0.995 367 R CB -0.336 30.003 30.300 0.066 0.000 0.875 367 R HN 0.251 nan 8.270 nan 0.000 0.462 368 N N 0.134 118.872 118.700 0.063 0.000 2.251 368 N HA 0.131 4.870 4.740 -0.001 0.000 0.217 368 N C -0.930 174.437 175.510 -0.239 0.000 1.124 368 N CA -0.089 52.854 53.050 -0.178 0.000 0.843 368 N CB 0.538 38.918 38.487 -0.179 0.000 1.024 368 N HN 0.171 nan 8.380 nan 0.000 0.501 369 C N 0.394 119.683 119.300 -0.018 0.000 2.562 369 C HA 0.645 5.104 4.460 -0.001 0.000 0.332 369 C C 0.242 175.279 174.990 0.078 0.000 1.201 369 C CA -0.870 58.134 59.018 -0.023 0.000 1.803 369 C CB 1.337 29.062 27.740 -0.026 0.000 2.328 369 C HN 0.140 nan 8.230 nan 0.000 0.500 370 L N 1.274 122.512 121.223 0.025 0.000 2.333 370 L HA 0.829 5.169 4.340 -0.001 0.000 0.263 370 L C -0.981 175.853 176.870 -0.059 0.000 1.014 370 L CA -0.653 54.200 54.840 0.021 0.000 0.820 370 L CB 1.880 43.946 42.059 0.013 0.000 1.352 370 L HN 0.348 nan 8.230 nan 0.000 0.421 371 V N 0.623 120.487 119.914 -0.084 0.000 2.531 371 V HA 0.720 4.839 4.120 -0.001 0.000 0.301 371 V C 0.306 176.377 176.094 -0.039 0.000 1.034 371 V CA -0.396 61.807 62.300 -0.161 0.000 0.865 371 V CB 1.437 32.974 31.823 -0.477 0.000 0.995 371 V HN 0.907 nan 8.190 nan 0.000 0.424 372 G N 2.650 111.442 108.800 -0.013 0.000 2.971 372 G HA2 0.621 4.581 3.960 -0.001 0.000 0.235 372 G HA3 0.621 4.581 3.960 -0.001 0.000 0.235 372 G C -0.629 174.389 174.900 0.197 0.000 1.351 372 G CA -0.547 44.612 45.100 0.098 0.000 1.039 372 G HN 0.601 nan 8.290 nan 0.000 0.563 373 E N 0.278 120.590 120.200 0.186 0.000 2.404 373 E HA 0.155 4.505 4.350 -0.001 0.000 0.261 373 E C 0.206 176.818 176.600 0.021 0.000 1.074 373 E CA 0.203 56.708 56.400 0.176 0.000 0.917 373 E CB 0.249 30.029 29.700 0.134 0.000 0.965 373 E HN 0.417 nan 8.360 nan 0.000 0.433 374 N N 2.494 121.133 118.700 -0.102 0.000 2.721 374 N HA -0.265 4.475 4.740 -0.001 0.000 0.249 374 N C -0.924 174.558 175.510 -0.046 0.000 1.072 374 N CA 1.361 54.320 53.050 -0.152 0.000 0.710 374 N CB -1.912 36.585 38.487 0.018 0.000 0.993 374 N HN 0.772 nan 8.380 nan 0.000 0.547 375 H N -3.565 115.528 119.070 0.039 0.000 2.820 375 H HA -0.205 4.350 4.556 -0.001 0.000 0.295 375 H C 0.532 175.829 175.328 -0.052 0.000 1.187 375 H CA 0.653 56.699 56.048 -0.003 0.000 1.144 375 H CB -1.166 28.693 29.762 0.162 0.000 1.354 375 H HN 0.356 nan 8.280 nan 0.000 0.395 376 L N 1.019 122.258 121.223 0.026 0.000 2.455 376 L HA 0.340 4.680 4.340 -0.001 0.000 0.272 376 L C -0.116 176.666 176.870 -0.146 0.000 1.174 376 L CA 0.066 54.868 54.840 -0.063 0.000 0.869 376 L CB 0.816 42.870 42.059 -0.008 0.000 1.130 376 L HN 0.112 nan 8.230 nan 0.000 0.474 377 V N 5.745 125.528 119.914 -0.219 0.000 2.604 377 V HA 0.557 4.677 4.120 -0.001 0.000 0.305 377 V C -0.218 175.791 176.094 -0.143 0.000 1.043 377 V CA -0.886 61.301 62.300 -0.187 0.000 0.888 377 V CB 1.912 33.597 31.823 -0.229 0.000 0.995 377 V HN 0.757 nan 8.190 nan 0.000 0.429 378 K N 2.772 123.108 120.400 -0.107 0.000 2.371 378 K HA 0.696 5.016 4.320 -0.001 0.000 0.251 378 K C -1.344 175.196 176.600 -0.100 0.000 0.934 378 K CA -0.815 55.416 56.287 -0.092 0.000 0.798 378 K CB 2.791 35.246 32.500 -0.075 0.000 1.204 378 K HN 0.385 nan 8.250 nan 0.000 0.427 379 V N 2.108 121.955 119.914 -0.112 0.000 2.546 379 V HA 0.498 4.617 4.120 -0.001 0.000 0.284 379 V C 0.050 176.055 176.094 -0.147 0.000 1.050 379 V CA -0.085 62.138 62.300 -0.128 0.000 0.981 379 V CB 1.136 32.884 31.823 -0.126 0.000 0.990 379 V HN 0.980 nan 8.190 nan 0.000 0.474 380 A N 3.648 126.326 122.820 -0.235 0.000 2.475 380 A HA 0.855 5.174 4.320 -0.001 0.000 0.281 380 A C -1.236 176.115 177.584 -0.389 0.000 1.263 380 A CA -0.476 51.329 52.037 -0.387 0.000 0.776 380 A CB 1.885 20.483 19.000 -0.670 0.000 1.347 380 A HN 0.655 nan 8.150 nan 0.000 0.443 381 D N -0.635 119.447 120.400 -0.529 0.000 2.375 381 D HA 0.386 5.025 4.640 -0.001 0.000 0.241 381 D C -0.950 175.194 176.300 -0.261 0.000 1.361 381 D CA -0.256 53.506 54.000 -0.397 0.000 0.995 381 D CB 0.229 40.779 40.800 -0.417 0.000 1.312 381 D HN 0.312 nan 8.370 nan 0.000 0.576 382 F N 1.482 121.435 119.950 0.005 0.000 2.773 382 F HA 0.233 4.760 4.527 -0.001 0.000 0.304 382 F C 1.964 177.762 175.800 -0.003 0.000 1.129 382 F CA -0.129 57.882 58.000 0.019 0.000 1.378 382 F CB 0.590 39.678 39.000 0.146 0.000 1.095 382 F HN 0.600 nan 8.300 nan 0.000 0.565 383 G N 1.737 110.587 108.800 0.084 0.000 2.338 383 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.296 383 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.296 383 G C 0.669 175.540 174.900 -0.049 0.000 1.040 383 G CA 0.114 45.206 45.100 -0.014 0.000 1.004 383 G HN 0.497 nan 8.290 nan 0.000 0.509 384 L N -0.235 120.955 121.223 -0.055 0.000 2.395 384 L HA -0.003 4.336 4.340 -0.001 0.000 0.218 384 L C 2.816 179.345 176.870 -0.568 0.000 1.130 384 L CA 0.969 55.730 54.840 -0.133 0.000 0.826 384 L CB -0.323 41.777 42.059 0.068 0.000 0.941 384 L HN 0.386 nan 8.230 nan 0.000 0.451 385 S N 0.135 115.356 115.700 -0.798 0.000 2.380 385 S HA -0.263 4.207 4.470 -0.001 0.000 0.229 385 S C 2.141 176.463 174.600 -0.464 0.000 1.043 385 S CA 1.617 59.260 58.200 -0.930 0.000 1.038 385 S CB -0.145 62.749 63.200 -0.510 0.000 0.872 385 S HN 0.368 nan 8.310 nan 0.000 0.456 386 R N 0.381 120.713 120.500 -0.279 0.000 2.070 386 R HA 0.002 4.342 4.340 -0.001 0.000 0.233 386 R C 2.286 178.511 176.300 -0.124 0.000 1.137 386 R CA 1.379 57.386 56.100 -0.156 0.000 0.945 386 R CB -0.402 29.841 30.300 -0.095 0.000 0.845 386 R HN 0.369 nan 8.270 nan 0.000 0.430 387 L N -0.102 121.049 121.223 -0.119 0.000 1.994 387 L HA -0.112 4.228 4.340 -0.001 0.000 0.208 387 L C 1.542 178.378 176.870 -0.056 0.000 1.071 387 L CA 0.970 55.765 54.840 -0.076 0.000 0.745 387 L CB -0.520 41.500 42.059 -0.065 0.000 0.892 387 L HN 0.182 nan 8.230 nan 0.000 0.431 391 D N -0.086 120.378 120.400 0.108 0.000 2.349 391 D HA 0.125 4.765 4.640 -0.001 0.000 0.214 391 D C 2.219 178.590 176.300 0.118 0.000 1.063 391 D CA 0.772 54.837 54.000 0.108 0.000 0.847 391 D CB 0.559 41.415 40.800 0.094 0.000 0.933 391 D HN 0.297 nan 8.370 nan 0.000 0.513 392 T N -0.483 114.135 114.554 0.106 0.000 2.737 392 T HA -0.104 4.246 4.350 -0.001 0.000 0.265 392 T C 0.334 174.944 174.700 -0.150 0.000 1.038 392 T CA 1.066 63.166 62.100 -0.000 0.000 1.144 392 T CB -0.030 68.786 68.868 -0.087 0.000 0.866 392 T HN 0.087 nan 8.240 nan 0.000 0.434 393 Y N 1.613 121.973 120.300 0.100 0.000 2.341 393 Y HA 0.461 5.011 4.550 -0.001 0.000 0.337 393 Y C 0.423 176.394 175.900 0.118 0.000 1.014 393 Y CA -1.196 56.968 58.100 0.107 0.000 1.111 393 Y CB 1.310 39.800 38.460 0.051 0.000 1.194 393 Y HN -0.031 nan 8.280 nan 0.000 0.462 394 T N -0.210 114.519 114.554 0.291 0.000 2.824 394 T HA 0.821 5.171 4.350 -0.001 0.000 0.282 394 T C -0.272 174.591 174.700 0.272 0.000 0.993 394 T CA -1.068 61.173 62.100 0.236 0.000 0.967 394 T CB 1.510 70.485 68.868 0.179 0.000 0.960 394 T HN 0.797 nan 8.240 nan 0.000 0.441 395 A N 2.678 125.617 122.820 0.198 0.000 2.440 395 A HA 0.488 4.807 4.320 -0.001 0.000 0.251 395 A C -0.031 177.714 177.584 0.268 0.000 1.089 395 A CA -0.402 51.739 52.037 0.173 0.000 0.779 395 A CB 0.018 19.070 19.000 0.087 0.000 1.022 395 A HN 1.025 nan 8.150 nan 0.000 0.492 396 H N 1.798 120.993 119.070 0.208 0.000 2.934 396 H HA 0.432 4.987 4.556 -0.001 0.000 0.340 396 H C 0.204 175.636 175.328 0.174 0.000 1.008 396 H CA 0.260 56.432 56.048 0.207 0.000 1.317 396 H CB 1.329 31.248 29.762 0.261 0.000 1.670 396 H HN 1.459 nan 8.280 nan 0.000 0.516 397 A N 3.165 125.742 122.820 -0.405 0.000 2.311 397 A HA -0.182 4.137 4.320 -0.001 0.000 0.284 397 A C 1.623 179.182 177.584 -0.042 0.000 1.409 397 A CA 1.881 53.785 52.037 -0.221 0.000 0.764 397 A CB -2.007 16.830 19.000 -0.271 0.000 1.095 397 A HN 1.891 nan 8.150 nan 0.000 0.369 398 G N -3.001 105.782 108.800 -0.028 0.000 2.175 398 G HA2 0.258 4.217 3.960 -0.001 0.000 0.244 398 G HA3 0.258 4.217 3.960 -0.001 0.000 0.244 398 G C 0.530 175.409 174.900 -0.035 0.000 0.982 398 G CA 1.110 46.197 45.100 -0.022 0.000 0.641 398 G HN 2.605 nan 8.290 nan 0.000 0.527 399 A N -0.516 122.286 122.820 -0.030 0.000 2.423 399 A HA 0.862 5.181 4.320 -0.001 0.000 0.304 399 A C -0.354 177.084 177.584 -0.243 0.000 1.104 399 A CA -0.609 51.314 52.037 -0.189 0.000 0.757 399 A CB 1.601 20.460 19.000 -0.235 0.000 1.313 399 A HN 0.150 nan 8.150 nan 0.000 0.423 400 K N 0.683 120.837 120.400 -0.410 0.000 2.345 400 K HA 0.642 4.961 4.320 -0.001 0.000 0.255 400 K C -1.947 174.475 176.600 -0.297 0.000 0.934 400 K CA -0.007 56.166 56.287 -0.189 0.000 0.801 400 K CB 1.504 33.961 32.500 -0.073 0.000 1.137 400 K HN 0.581 nan 8.250 nan 0.000 0.424 401 F N 2.823 122.933 119.950 0.266 0.000 2.565 401 F HA 0.334 4.861 4.527 -0.001 0.000 0.313 401 F C -1.939 173.999 175.800 0.231 0.000 1.091 401 F CA -2.244 55.925 58.000 0.282 0.000 0.915 401 F CB 2.063 41.189 39.000 0.210 0.000 1.208 401 F HN 0.247 nan 8.300 nan 0.000 0.453 402 P HA 0.111 nan 4.420 nan 0.000 0.256 402 P C 0.770 178.251 177.300 0.301 0.000 1.689 402 P CA -0.068 63.046 63.100 0.023 0.000 1.124 402 P CB 0.259 31.750 31.700 -0.350 0.000 1.766 403 I N 2.844 123.556 120.570 0.237 0.000 2.194 403 I HA -0.230 3.940 4.170 -0.001 0.000 0.246 403 I C 1.893 178.070 176.117 0.100 0.000 1.093 403 I CA 1.644 63.021 61.300 0.129 0.000 1.355 403 I CB -1.143 36.876 38.000 0.032 0.000 1.046 403 I HN 0.313 nan 8.210 nan 0.000 0.413 404 K N -1.235 119.263 120.400 0.164 0.000 2.504 404 K HA -0.119 4.201 4.320 -0.001 0.000 0.195 404 K C 1.609 178.229 176.600 0.033 0.000 1.036 404 K CA 0.566 56.845 56.287 -0.013 0.000 0.984 404 K CB 0.024 32.455 32.500 -0.114 0.000 0.788 404 K HN 0.438 nan 8.250 nan 0.000 0.488 405 W N 1.173 122.570 121.300 0.162 0.000 3.127 405 W HA 0.121 4.781 4.660 -0.001 0.000 0.344 405 W C -0.124 176.570 176.519 0.292 0.000 1.151 405 W CA -0.156 57.350 57.345 0.270 0.000 1.765 405 W CB 0.682 30.270 29.460 0.214 0.000 1.085 405 W HN -0.204 nan 8.180 nan 0.000 0.596 406 T N 1.337 116.069 114.554 0.296 0.000 2.767 406 T HA 0.517 4.867 4.350 -0.001 0.000 0.284 406 T C 0.380 174.823 174.700 -0.427 0.000 0.973 406 T CA -0.332 61.815 62.100 0.077 0.000 0.996 406 T CB 2.040 70.978 68.868 0.117 0.000 0.927 406 T HN -0.030 nan 8.240 nan 0.000 0.456 407 A N 5.126 127.562 122.820 -0.640 0.000 2.466 407 A HA 0.362 4.682 4.320 -0.001 0.000 0.238 407 A C -1.200 175.787 177.584 -0.995 0.000 1.074 407 A CA -1.058 50.213 52.037 -1.277 0.000 0.774 407 A CB -0.166 18.439 19.000 -0.658 0.000 1.015 407 A HN 0.515 nan 8.150 nan 0.000 0.498 408 P HA -0.205 nan 4.420 nan 0.000 0.215 408 P C 1.385 178.348 177.300 -0.561 0.000 1.153 408 P CA 1.737 64.321 63.100 -0.860 0.000 0.853 408 P CB 0.105 30.848 31.700 -1.595 0.000 0.788 409 E N -0.657 119.192 120.200 -0.584 0.000 2.274 409 E HA -0.069 4.280 4.350 -0.001 0.000 0.194 409 E C 1.510 177.915 176.600 -0.325 0.000 0.996 409 E CA 1.235 57.453 56.400 -0.303 0.000 0.840 409 E CB -0.950 28.658 29.700 -0.153 0.000 0.772 409 E HN 0.154 nan 8.360 nan 0.000 0.491 410 S N 1.134 116.524 115.700 -0.517 0.000 2.395 410 S HA 0.066 4.535 4.470 -0.001 0.000 0.225 410 S C 2.134 176.399 174.600 -0.558 0.000 1.027 410 S CA 0.614 58.376 58.200 -0.730 0.000 0.965 410 S CB -0.191 62.317 63.200 -1.153 0.000 0.812 410 S HN 0.188 nan 8.310 nan 0.000 0.482 411 L N 1.232 122.123 121.223 -0.554 0.000 2.017 411 L HA -0.100 4.240 4.340 -0.001 0.000 0.208 411 L C 2.780 179.261 176.870 -0.648 0.000 1.073 411 L CA 1.382 55.837 54.840 -0.642 0.000 0.745 411 L CB -0.641 41.123 42.059 -0.492 0.000 0.894 411 L HN 0.325 nan 8.230 nan 0.000 0.432 412 A N -1.284 121.142 122.820 -0.657 0.000 1.968 412 A HA -0.118 4.201 4.320 -0.001 0.000 0.217 412 A C 1.527 178.639 177.584 -0.786 0.000 1.169 412 A CA 1.220 52.736 52.037 -0.869 0.000 0.638 412 A CB -0.347 17.966 19.000 -1.145 0.000 0.812 412 A HN 0.536 nan 8.150 nan 0.000 0.446 413 Y N -2.560 117.636 120.300 -0.173 0.000 2.563 413 Y HA 0.217 4.767 4.550 -0.001 0.000 0.250 413 Y C 0.746 176.627 175.900 -0.032 0.000 1.126 413 Y CA -0.193 57.855 58.100 -0.087 0.000 1.231 413 Y CB -0.026 38.386 38.460 -0.080 0.000 1.288 413 Y HN 0.407 nan 8.280 nan 0.000 0.537 414 N N 2.059 120.785 118.700 0.044 0.000 2.701 414 N HA -0.284 4.456 4.740 -0.001 0.000 0.250 414 N C -0.182 175.448 175.510 0.201 0.000 1.046 414 N CA 0.506 53.677 53.050 0.202 0.000 0.733 414 N CB -0.390 38.337 38.487 0.400 0.000 0.973 414 N HN 0.348 nan 8.380 nan 0.000 0.541 415 K N 0.912 121.317 120.400 0.009 0.000 2.316 415 K HA 0.242 4.561 4.320 -0.001 0.000 0.289 415 K C -0.973 175.518 176.600 -0.182 0.000 1.070 415 K CA -0.234 56.065 56.287 0.019 0.000 0.928 415 K CB 0.255 32.765 32.500 0.016 0.000 1.039 415 K HN 0.085 nan 8.250 nan 0.000 0.480 416 F N 2.182 122.187 119.950 0.091 0.000 2.469 416 F HA 0.386 4.913 4.527 -0.001 0.000 0.332 416 F C 0.402 176.257 175.800 0.092 0.000 1.103 416 F CA -0.220 57.842 58.000 0.102 0.000 0.979 416 F CB 2.086 41.160 39.000 0.123 0.000 1.137 416 F HN 0.645 nan 8.300 nan 0.000 0.463 417 S N 1.734 117.587 115.700 0.254 0.000 2.752 417 S HA 0.405 4.874 4.470 -0.001 0.000 0.284 417 S C 0.155 174.887 174.600 0.219 0.000 1.189 417 S CA -0.729 57.582 58.200 0.185 0.000 0.835 417 S CB 1.003 64.266 63.200 0.107 0.000 1.192 417 S HN 0.492 nan 8.310 nan 0.000 0.506 418 I N 1.418 122.102 120.570 0.190 0.000 2.454 418 I HA -0.014 4.156 4.170 -0.001 0.000 0.254 418 I C 1.965 178.213 176.117 0.218 0.000 1.156 418 I CA 1.578 63.030 61.300 0.252 0.000 1.433 418 I CB -0.402 37.733 38.000 0.225 0.000 1.082 418 I HN 0.590 nan 8.210 nan 0.000 0.432 419 K N 0.168 120.645 120.400 0.129 0.000 2.217 419 K HA 0.004 4.324 4.320 -0.001 0.000 0.202 419 K C 2.234 178.927 176.600 0.155 0.000 1.051 419 K CA 1.361 57.699 56.287 0.085 0.000 0.952 419 K CB -0.585 31.943 32.500 0.046 0.000 0.736 419 K HN 0.542 nan 8.250 nan 0.000 0.453 420 S N 0.947 116.750 115.700 0.170 0.000 2.436 420 S HA -0.068 4.401 4.470 -0.001 0.000 0.228 420 S C 1.402 176.221 174.600 0.366 0.000 1.014 420 S CA 0.698 59.019 58.200 0.201 0.000 0.950 420 S CB -0.036 63.192 63.200 0.047 0.000 0.784 420 S HN 0.098 nan 8.310 nan 0.000 0.504 421 D N 1.846 122.487 120.400 0.401 0.000 2.144 421 D HA -0.021 4.619 4.640 -0.001 0.000 0.199 421 D C 2.051 178.719 176.300 0.613 0.000 0.984 421 D CA 0.802 55.115 54.000 0.522 0.000 0.834 421 D CB -0.416 40.729 40.800 0.576 0.000 0.955 421 D HN 0.318 nan 8.370 nan 0.000 0.465 422 V N 0.879 120.988 119.914 0.325 0.000 2.343 422 V HA -0.194 3.925 4.120 -0.001 0.000 0.247 422 V C 2.181 178.456 176.094 0.301 0.000 1.051 422 V CA 1.218 63.530 62.300 0.020 0.000 1.036 422 V CB -0.433 31.180 31.823 -0.350 0.000 0.654 422 V HN 0.383 nan 8.190 nan 0.000 0.451 423 W N 1.296 122.718 121.300 0.202 0.000 2.333 423 W HA -0.272 4.387 4.660 -0.001 0.000 0.316 423 W C 2.510 179.286 176.519 0.427 0.000 1.215 423 W CA 2.592 60.128 57.345 0.317 0.000 1.278 423 W CB -0.633 28.960 29.460 0.221 0.000 1.154 423 W HN 0.295 nan 8.180 nan 0.000 0.486 424 A N 0.141 123.424 122.820 0.771 0.000 1.940 424 A HA -0.260 4.059 4.320 -0.001 0.000 0.219 424 A C 1.935 179.857 177.584 0.563 0.000 1.176 424 A CA 1.736 54.189 52.037 0.693 0.000 0.631 424 A CB -1.603 17.762 19.000 0.608 0.000 0.814 424 A HN 0.402 nan 8.150 nan 0.000 0.446 425 F N 1.201 121.393 119.950 0.404 0.000 2.171 425 F HA -0.031 4.495 4.527 -0.001 0.000 0.300 425 F C 2.258 178.189 175.800 0.218 0.000 1.090 425 F CA 1.401 59.600 58.000 0.330 0.000 1.293 425 F CB -0.658 38.624 39.000 0.471 0.000 1.013 425 F HN 0.200 nan 8.300 nan 0.000 0.486 426 G N 0.008 108.863 108.800 0.092 0.000 2.440 426 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.218 426 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.218 426 G C 1.721 176.688 174.900 0.112 0.000 1.154 426 G CA 1.281 46.224 45.100 -0.261 0.000 0.767 426 G HN 0.348 nan 8.290 nan 0.000 0.552 427 V N 0.890 121.047 119.914 0.405 0.000 2.307 427 V HA -0.128 3.992 4.120 -0.001 0.000 0.245 427 V C 2.657 178.885 176.094 0.222 0.000 1.045 427 V CA 1.573 64.029 62.300 0.260 0.000 1.024 427 V CB -0.587 31.203 31.823 -0.055 0.000 0.651 427 V HN 0.367 nan 8.190 nan 0.000 0.449 428 L N -0.051 121.311 121.223 0.230 0.000 2.043 428 L HA -0.174 4.165 4.340 -0.001 0.000 0.212 428 L C 2.203 179.046 176.870 -0.044 0.000 1.075 428 L CA 1.923 56.858 54.840 0.158 0.000 0.752 428 L CB -0.887 41.236 42.059 0.108 0.000 0.891 428 L HN 0.247 nan 8.230 nan 0.000 0.432 429 L N -1.325 119.733 121.223 -0.275 0.000 2.079 429 L HA -0.230 4.110 4.340 -0.001 0.000 0.210 429 L C 2.250 179.105 176.870 -0.024 0.000 1.081 429 L CA 2.049 56.739 54.840 -0.250 0.000 0.752 429 L CB -1.062 40.801 42.059 -0.327 0.000 0.896 429 L HN 0.623 nan 8.230 nan 0.000 0.433 430 W N 0.337 121.589 121.300 -0.080 0.000 2.418 430 W HA -0.122 4.537 4.660 -0.001 0.000 0.292 430 W C 2.308 178.809 176.519 -0.031 0.000 1.213 430 W CA 1.388 58.727 57.345 -0.009 0.000 1.283 430 W CB 0.108 29.626 29.460 0.095 0.000 1.119 430 W HN 0.190 nan 8.180 nan 0.000 0.542 431 E N 0.334 120.731 120.200 0.329 0.000 2.077 431 E HA -0.261 4.088 4.350 -0.001 0.000 0.193 431 E C 2.077 178.657 176.600 -0.033 0.000 0.989 431 E CA 1.877 58.401 56.400 0.207 0.000 0.800 431 E CB -0.476 29.410 29.700 0.310 0.000 0.746 431 E HN 0.370 nan 8.360 nan 0.000 0.452 432 I N 1.153 121.676 120.570 -0.079 0.000 2.179 432 I HA -0.275 3.894 4.170 -0.001 0.000 0.242 432 I C 2.563 178.460 176.117 -0.366 0.000 1.088 432 I CA 1.032 62.213 61.300 -0.199 0.000 1.357 432 I CB -0.347 37.538 38.000 -0.192 0.000 1.051 432 I HN 0.076 nan 8.210 nan 0.000 0.409 433 A N 0.386 123.011 122.820 -0.325 0.000 2.024 433 A HA -0.201 4.119 4.320 -0.001 0.000 0.220 433 A C 2.170 179.497 177.584 -0.429 0.000 1.164 433 A CA 2.226 54.042 52.037 -0.370 0.000 0.643 433 A CB -0.977 17.844 19.000 -0.299 0.000 0.806 433 A HN 0.559 nan 8.150 nan 0.000 0.451 434 T N -6.511 107.754 114.554 -0.481 0.000 3.105 434 T HA 0.258 4.607 4.350 -0.001 0.000 0.253 434 T C 0.267 174.931 174.700 -0.060 0.000 1.047 434 T CA 0.114 61.984 62.100 -0.383 0.000 0.944 434 T CB -0.710 67.687 68.868 -0.785 0.000 1.016 434 T HN 0.514 nan 8.240 nan 0.000 0.544 435 Y N 1.279 121.486 120.300 -0.155 0.000 3.305 435 Y HA -0.126 4.424 4.550 -0.001 0.000 0.212 435 Y C 1.406 177.283 175.900 -0.038 0.000 1.248 435 Y CA 0.862 58.913 58.100 -0.082 0.000 1.359 435 Y CB -2.133 36.277 38.460 -0.084 0.000 1.407 435 Y HN 0.733 nan 8.280 nan 0.000 0.572 436 G N -0.973 107.868 108.800 0.069 0.000 2.140 436 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.211 436 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.211 436 G C 0.191 175.184 174.900 0.154 0.000 1.013 436 G CA -0.104 45.075 45.100 0.133 0.000 0.705 436 G HN 0.398 nan 8.290 nan 0.000 0.508 437 M N 1.013 120.677 119.600 0.106 0.000 2.245 437 M HA 0.303 4.782 4.480 -0.001 0.000 0.330 437 M C 0.993 177.523 176.300 0.384 0.000 1.098 437 M CA 0.293 55.709 55.300 0.194 0.000 1.172 437 M CB 0.562 33.232 32.600 0.116 0.000 1.467 437 M HN 0.191 nan 8.290 nan 0.000 0.454 438 S N 3.297 119.195 115.700 0.329 0.000 2.531 438 S HA 0.277 4.747 4.470 -0.001 0.000 0.279 438 S C -2.150 172.565 174.600 0.192 0.000 1.305 438 S CA -1.112 57.259 58.200 0.285 0.000 1.058 438 S CB 0.020 63.348 63.200 0.214 0.000 0.899 438 S HN 0.397 nan 8.310 nan 0.000 0.493 439 P HA 0.142 nan 4.420 nan 0.000 0.274 439 P C -0.772 176.275 177.300 -0.423 0.000 1.237 439 P CA -0.337 62.324 63.100 -0.732 0.000 0.793 439 P CB -0.081 31.037 31.700 -0.970 0.000 0.977 440 Y N -2.130 117.815 120.300 -0.592 0.000 2.981 440 Y HA -0.170 4.380 4.550 -0.001 0.000 0.204 440 Y C -1.547 174.271 175.900 -0.136 0.000 1.265 440 Y CA -0.297 57.627 58.100 -0.293 0.000 0.941 440 Y CB -2.489 35.817 38.460 -0.258 0.000 1.254 440 Y HN 0.355 nan 8.280 nan 0.000 0.469 441 P HA 0.219 nan 4.420 nan 0.000 0.271 441 P C 1.194 178.536 177.300 0.071 0.000 1.226 441 P CA 1.597 64.746 63.100 0.082 0.000 0.765 441 P CB 1.381 33.165 31.700 0.139 0.000 0.835 442 G N 3.134 111.969 108.800 0.058 0.000 2.213 442 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.236 442 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.236 442 G C 0.124 175.033 174.900 0.015 0.000 0.991 442 G CA -0.388 44.735 45.100 0.038 0.000 0.629 442 G HN 0.498 nan 8.290 nan 0.000 0.517 443 I N 2.060 122.638 120.570 0.013 0.000 2.416 443 I HA 0.200 4.370 4.170 -0.001 0.000 0.288 443 I C 0.379 176.470 176.117 -0.042 0.000 1.051 443 I CA -0.518 60.761 61.300 -0.034 0.000 1.375 443 I CB 0.885 38.856 38.000 -0.049 0.000 1.407 443 I HN 0.096 nan 8.210 nan 0.000 0.516 444 D N 5.598 125.965 120.400 -0.055 0.000 2.424 444 D HA 0.038 4.678 4.640 -0.001 0.000 0.244 444 D C 1.148 177.405 176.300 -0.071 0.000 1.134 444 D CA 0.014 53.986 54.000 -0.047 0.000 0.881 444 D CB 1.279 42.055 40.800 -0.040 0.000 1.191 444 D HN 0.459 nan 8.370 nan 0.000 0.445 445 L N 2.836 124.030 121.223 -0.048 0.000 2.127 445 L HA -0.250 4.090 4.340 -0.001 0.000 0.211 445 L C 2.647 179.471 176.870 -0.077 0.000 1.089 445 L CA 1.252 56.055 54.840 -0.061 0.000 0.757 445 L CB -0.536 41.515 42.059 -0.014 0.000 0.899 445 L HN 0.464 nan 8.230 nan 0.000 0.434 446 S N -1.043 114.623 115.700 -0.058 0.000 2.440 446 S HA -0.197 4.272 4.470 -0.001 0.000 0.238 446 S C 1.798 176.354 174.600 -0.073 0.000 1.010 446 S CA 0.866 59.030 58.200 -0.060 0.000 0.972 446 S CB -0.156 63.019 63.200 -0.041 0.000 0.774 446 S HN 0.445 nan 8.310 nan 0.000 0.501 447 Q N 0.357 120.100 119.800 -0.095 0.000 2.356 447 Q HA 0.310 4.650 4.340 -0.001 0.000 0.205 447 Q C 2.214 178.126 176.000 -0.146 0.000 0.901 447 Q CA 0.264 56.001 55.803 -0.110 0.000 0.938 447 Q CB -0.174 28.486 28.738 -0.129 0.000 1.081 447 Q HN 0.524 nan 8.270 nan 0.000 0.517 448 V N 0.507 120.311 119.914 -0.183 0.000 2.261 448 V HA -0.297 3.823 4.120 -0.001 0.000 0.246 448 V C 2.043 178.035 176.094 -0.170 0.000 1.047 448 V CA 2.043 64.169 62.300 -0.290 0.000 1.015 448 V CB -0.788 30.797 31.823 -0.397 0.000 0.642 448 V HN 0.300 nan 8.190 nan 0.000 0.446 449 Y N 1.253 121.430 120.300 -0.206 0.000 2.128 449 Y HA -0.317 4.233 4.550 -0.001 0.000 0.284 449 Y C 2.673 178.543 175.900 -0.051 0.000 1.154 449 Y CA 2.439 60.459 58.100 -0.133 0.000 1.149 449 Y CB -0.192 38.168 38.460 -0.168 0.000 0.976 449 Y HN 0.384 nan 8.280 nan 0.000 0.505 450 E N 0.380 120.637 120.200 0.095 0.000 2.058 450 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 450 E C 2.022 178.571 176.600 -0.085 0.000 0.997 450 E CA 2.090 58.499 56.400 0.016 0.000 0.801 450 E CB -0.675 29.028 29.700 0.005 0.000 0.746 450 E HN 0.608 nan 8.360 nan 0.000 0.450 451 L N -0.052 121.111 121.223 -0.101 0.000 2.012 451 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 451 L C 2.637 179.508 176.870 0.001 0.000 1.073 451 L CA 1.213 55.999 54.840 -0.090 0.000 0.748 451 L CB -0.465 41.461 42.059 -0.222 0.000 0.891 451 L HN 0.247 nan 8.230 nan 0.000 0.431 452 L N -0.562 120.650 121.223 -0.018 0.000 2.017 452 L HA -0.246 4.094 4.340 -0.001 0.000 0.208 452 L C 2.586 179.427 176.870 -0.048 0.000 1.073 452 L CA 1.414 56.308 54.840 0.091 0.000 0.745 452 L CB -0.530 41.610 42.059 0.135 0.000 0.894 452 L HN 0.324 nan 8.230 nan 0.000 0.432 453 E N 0.247 120.253 120.200 -0.325 0.000 2.160 453 E HA -0.202 4.147 4.350 -0.001 0.000 0.195 453 E C 1.190 177.477 176.600 -0.522 0.000 0.991 453 E CA 0.930 56.832 56.400 -0.830 0.000 0.810 453 E CB 0.291 29.630 29.700 -0.602 0.000 0.742 453 E HN 0.174 nan 8.360 nan 0.000 0.466 454 K N 0.837 121.084 120.400 -0.254 0.000 2.520 454 K HA 0.009 4.328 4.320 -0.001 0.000 0.205 454 K C -0.411 176.142 176.600 -0.079 0.000 1.035 454 K CA 0.227 56.422 56.287 -0.155 0.000 1.188 454 K CB 0.354 32.802 32.500 -0.086 0.000 0.894 454 K HN 0.138 nan 8.250 nan 0.000 0.497 455 D N -0.714 119.635 120.400 -0.084 0.000 3.077 455 D HA -0.249 4.391 4.640 -0.001 0.000 0.212 455 D C -0.192 176.150 176.300 0.069 0.000 1.125 455 D CA 0.714 54.710 54.000 -0.007 0.000 0.970 455 D CB -1.811 38.970 40.800 -0.032 0.000 1.110 455 D HN 0.399 nan 8.370 nan 0.000 0.419 456 Y N 1.543 121.836 120.300 -0.012 0.000 2.497 456 Y HA 0.290 4.840 4.550 -0.001 0.000 0.334 456 Y C 0.668 176.593 175.900 0.041 0.000 1.199 456 Y CA 0.419 58.528 58.100 0.015 0.000 1.425 456 Y CB 0.504 38.965 38.460 0.002 0.000 1.291 456 Y HN -0.167 nan 8.280 nan 0.000 0.562 457 R N 5.686 125.851 120.500 -0.559 0.000 2.740 457 R HA 0.324 4.664 4.340 -0.001 0.000 0.273 457 R C -0.864 175.059 176.300 -0.627 0.000 0.998 457 R CA -1.185 54.673 56.100 -0.403 0.000 0.900 457 R CB 1.740 31.995 30.300 -0.076 0.000 1.223 457 R HN 0.862 nan 8.270 nan 0.000 0.466 458 M N 2.246 121.513 119.600 -0.554 0.000 2.245 458 M HA -0.045 4.435 4.480 -0.001 0.000 0.335 458 M C 1.051 177.392 176.300 0.068 0.000 1.155 458 M CA 0.958 56.028 55.300 -0.383 0.000 1.055 458 M CB 0.108 32.244 32.600 -0.774 0.000 1.670 458 M HN 0.437 nan 8.290 nan 0.000 0.447 459 E N 3.010 123.246 120.200 0.061 0.000 2.342 459 E HA 0.271 4.621 4.350 -0.001 0.000 0.257 459 E C -0.373 176.180 176.600 -0.078 0.000 1.150 459 E CA -0.959 55.463 56.400 0.037 0.000 0.926 459 E CB 0.719 30.406 29.700 -0.022 0.000 1.074 459 E HN 0.568 nan 8.360 nan 0.000 0.449 460 R N 1.517 121.601 120.500 -0.694 0.000 2.484 460 R HA 0.112 4.451 4.340 -0.001 0.000 0.293 460 R C -2.070 174.036 176.300 -0.324 0.000 1.023 460 R CA -1.102 54.439 56.100 -0.932 0.000 1.037 460 R CB 0.033 29.663 30.300 -1.117 0.000 0.951 460 R HN 0.406 nan 8.270 nan 0.000 0.418 461 P HA -0.049 nan 4.420 nan 0.000 0.269 461 P C -0.921 176.272 177.300 -0.179 0.000 1.215 461 P CA -0.154 62.803 63.100 -0.237 0.000 0.780 461 P CB 0.538 31.990 31.700 -0.413 0.000 0.898 462 E N 0.934 121.052 120.200 -0.136 0.000 2.414 462 E HA 0.146 4.495 4.350 -0.001 0.000 0.263 462 E C 1.114 177.669 176.600 -0.075 0.000 1.000 462 E CA 0.843 57.188 56.400 -0.091 0.000 0.914 462 E CB -0.211 29.452 29.700 -0.063 0.000 0.948 462 E HN 0.753 nan 8.360 nan 0.000 0.444 463 G N 3.220 111.985 108.800 -0.058 0.000 2.196 463 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.268 463 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.268 463 G C 0.342 175.216 174.900 -0.043 0.000 0.975 463 G CA 0.343 45.421 45.100 -0.037 0.000 0.648 463 G HN 0.680 nan 8.290 nan 0.000 0.538 464 C N 2.165 121.421 119.300 -0.074 0.000 2.514 464 C HA 0.625 5.084 4.460 -0.001 0.000 0.392 464 C C -1.141 173.834 174.990 -0.024 0.000 1.294 464 C CA -1.901 57.082 59.018 -0.059 0.000 1.957 464 C CB 0.126 27.817 27.740 -0.083 0.000 2.541 464 C HN 0.374 nan 8.230 nan 0.000 0.569 465 P HA 0.131 nan 4.420 nan 0.000 0.269 465 P C 0.372 177.697 177.300 0.042 0.000 1.209 465 P CA 0.291 63.404 63.100 0.021 0.000 0.776 465 P CB 0.476 32.198 31.700 0.036 0.000 0.876 466 E N 1.588 121.810 120.200 0.037 0.000 2.110 466 E HA -0.219 4.131 4.350 -0.001 0.000 0.193 466 E C 1.417 178.054 176.600 0.063 0.000 0.988 466 E CA 1.317 57.759 56.400 0.071 0.000 0.804 466 E CB -0.175 29.552 29.700 0.045 0.000 0.745 466 E HN 0.461 nan 8.360 nan 0.000 0.458 467 K N 0.379 120.790 120.400 0.018 0.000 2.148 467 K HA -0.092 4.228 4.320 -0.001 0.000 0.204 467 K C 2.128 178.696 176.600 -0.054 0.000 1.050 467 K CA 0.901 57.171 56.287 -0.028 0.000 0.942 467 K CB 0.058 32.536 32.500 -0.037 0.000 0.724 467 K HN -0.009 nan 8.250 nan 0.000 0.446 468 V N 0.413 120.328 119.914 0.002 0.000 2.358 468 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 468 V C 2.006 178.106 176.094 0.010 0.000 1.047 468 V CA 1.572 63.886 62.300 0.023 0.000 1.035 468 V CB -0.536 31.353 31.823 0.111 0.000 0.658 468 V HN 0.269 nan 8.190 nan 0.000 0.452 469 Y N 1.422 121.671 120.300 -0.086 0.000 2.242 469 Y HA -0.192 4.358 4.550 -0.001 0.000 0.291 469 Y C 2.450 178.255 175.900 -0.159 0.000 1.137 469 Y CA 1.750 59.782 58.100 -0.112 0.000 1.181 469 Y CB -0.292 38.133 38.460 -0.058 0.000 0.989 469 Y HN 0.412 nan 8.280 nan 0.000 0.527 470 E N -0.512 119.579 120.200 -0.181 0.000 2.085 470 E HA -0.238 4.112 4.350 -0.001 0.000 0.194 470 E C 2.022 178.427 176.600 -0.324 0.000 0.994 470 E CA 1.312 57.551 56.400 -0.268 0.000 0.801 470 E CB -0.396 29.216 29.700 -0.146 0.000 0.743 470 E HN 0.317 nan 8.360 nan 0.000 0.453 471 L N 0.635 121.686 121.223 -0.286 0.000 2.046 471 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 471 L C 2.171 178.796 176.870 -0.408 0.000 1.077 471 L CA 1.672 56.329 54.840 -0.305 0.000 0.747 471 L CB -0.439 41.435 42.059 -0.308 0.000 0.896 471 L HN 0.214 nan 8.230 nan 0.000 0.432 472 M N -1.448 117.842 119.600 -0.516 0.000 2.080 472 M HA -0.238 4.241 4.480 -0.001 0.000 0.260 472 M C 2.248 177.759 176.300 -1.315 0.000 1.068 472 M CA 1.515 56.252 55.300 -0.938 0.000 1.109 472 M CB -0.345 31.691 32.600 -0.939 0.000 1.342 472 M HN 0.162 nan 8.290 nan 0.000 0.405 473 R N -0.043 119.877 120.500 -0.967 0.000 2.127 473 R HA -0.071 4.269 4.340 -0.001 0.000 0.238 473 R C 2.118 178.170 176.300 -0.414 0.000 1.134 473 R CA 1.615 57.328 56.100 -0.646 0.000 0.975 473 R CB -1.093 28.875 30.300 -0.553 0.000 0.865 473 R HN 0.436 nan 8.270 nan 0.000 0.447 474 A N 0.181 122.768 122.820 -0.388 0.000 1.968 474 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 474 A C 2.516 179.958 177.584 -0.237 0.000 1.169 474 A CA 1.159 53.051 52.037 -0.242 0.000 0.638 474 A CB -0.659 18.217 19.000 -0.207 0.000 0.812 474 A HN 0.373 nan 8.150 nan 0.000 0.446 475 C N -2.014 117.050 119.300 -0.392 0.000 2.422 475 C HA -0.102 4.358 4.460 -0.001 0.000 0.279 475 C C 1.479 176.302 174.990 -0.278 0.000 1.305 475 C CA 0.003 58.817 59.018 -0.339 0.000 1.757 475 C CB -1.400 26.066 27.740 -0.457 0.000 1.962 475 C HN 0.818 nan 8.230 nan 0.000 0.499 476 W N 0.804 121.812 121.300 -0.486 0.000 3.305 476 W HA 0.295 4.954 4.660 -0.001 0.000 0.392 476 W C 0.504 176.905 176.519 -0.196 0.000 1.121 476 W CA -0.596 56.235 57.345 -0.856 0.000 1.909 476 W CB -1.228 27.623 29.460 -1.014 0.000 1.065 476 W HN 0.381 nan 8.180 nan 0.000 0.714 477 Q N 0.338 120.238 119.800 0.167 0.000 2.330 477 Q HA -0.131 4.208 4.340 -0.001 0.000 0.279 477 Q C 1.490 177.757 176.000 0.445 0.000 1.024 477 Q CA 0.236 56.188 55.803 0.249 0.000 0.900 477 Q CB 0.943 29.764 28.738 0.140 0.000 1.221 477 Q HN 0.372 nan 8.270 nan 0.000 0.396 478 W N 3.893 125.337 121.300 0.239 0.000 2.335 478 W HA -0.191 4.469 4.660 -0.001 0.000 0.311 478 W C 0.430 177.029 176.519 0.133 0.000 1.213 478 W CA 1.044 58.507 57.345 0.196 0.000 1.274 478 W CB 0.238 29.749 29.460 0.084 0.000 1.148 478 W HN 0.564 nan 8.180 nan 0.000 0.498 479 N N 1.339 120.171 118.700 0.221 0.000 2.430 479 N HA 0.040 4.780 4.740 -0.001 0.000 0.265 479 N C -1.589 173.953 175.510 0.052 0.000 1.100 479 N CA -1.546 51.559 53.050 0.093 0.000 0.961 479 N CB 1.252 39.826 38.487 0.144 0.000 1.075 479 N HN -0.096 nan 8.380 nan 0.000 0.478 480 P HA -0.123 nan 4.420 nan 0.000 0.218 480 P C 1.021 178.335 177.300 0.024 0.000 1.149 480 P CA 1.110 64.221 63.100 0.019 0.000 0.817 480 P CB 0.058 31.749 31.700 -0.015 0.000 0.785 481 S N -0.908 114.804 115.700 0.019 0.000 2.474 481 S HA -0.107 4.362 4.470 -0.001 0.000 0.235 481 S C 1.403 176.013 174.600 0.015 0.000 0.997 481 S CA 0.995 59.203 58.200 0.014 0.000 0.949 481 S CB -0.969 62.239 63.200 0.013 0.000 0.766 481 S HN 0.040 nan 8.310 nan 0.000 0.517 482 D N 1.423 121.841 120.400 0.031 0.000 2.347 482 D HA 0.126 4.766 4.640 -0.001 0.000 0.213 482 D C 0.674 176.978 176.300 0.007 0.000 0.985 482 D CA 0.263 54.278 54.000 0.026 0.000 0.879 482 D CB -0.033 40.799 40.800 0.053 0.000 0.919 482 D HN 0.511 nan 8.370 nan 0.000 0.526 483 R N 1.543 122.048 120.500 0.007 0.000 2.582 483 R HA 0.252 4.591 4.340 -0.001 0.000 0.271 483 R C -2.150 174.105 176.300 -0.074 0.000 1.078 483 R CA -1.275 54.807 56.100 -0.030 0.000 1.127 483 R CB 0.049 30.347 30.300 -0.004 0.000 1.038 483 R HN 0.008 nan 8.270 nan 0.000 0.500 484 P HA -0.018 nan 4.420 nan 0.000 0.272 484 P C -0.487 176.700 177.300 -0.188 0.000 1.230 484 P CA -0.273 62.747 63.100 -0.134 0.000 0.788 484 P CB 0.818 32.429 31.700 -0.149 0.000 0.949 485 S N 0.713 116.331 115.700 -0.136 0.000 2.614 485 S HA 0.207 4.676 4.470 -0.001 0.000 0.265 485 S C 1.059 175.558 174.600 -0.167 0.000 1.303 485 S CA -0.319 57.797 58.200 -0.139 0.000 1.000 485 S CB -0.125 63.058 63.200 -0.028 0.000 0.935 485 S HN 0.304 nan 8.310 nan 0.000 0.551 486 F N 0.777 120.703 119.950 -0.040 0.000 2.234 486 F HA 0.004 4.531 4.527 -0.001 0.000 0.299 486 F C 2.783 178.574 175.800 -0.015 0.000 1.087 486 F CA 1.102 59.055 58.000 -0.078 0.000 1.340 486 F CB -0.697 38.242 39.000 -0.102 0.000 1.031 486 F HN 0.784 nan 8.300 nan 0.000 0.500 487 A N 0.268 123.192 122.820 0.174 0.000 1.892 487 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 487 A C 2.056 179.712 177.584 0.120 0.000 1.188 487 A CA 2.140 54.259 52.037 0.137 0.000 0.631 487 A CB -0.829 18.225 19.000 0.090 0.000 0.822 487 A HN 0.430 nan 8.150 nan 0.000 0.447 488 E N -0.587 119.645 120.200 0.053 0.000 2.077 488 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 488 E C 1.920 178.513 176.600 -0.011 0.000 0.989 488 E CA 1.190 57.595 56.400 0.008 0.000 0.800 488 E CB -0.263 29.416 29.700 -0.035 0.000 0.746 488 E HN 0.709 nan 8.360 nan 0.000 0.452 489 I N 0.262 120.827 120.570 -0.009 0.000 2.179 489 I HA -0.283 3.887 4.170 -0.001 0.000 0.242 489 I C 2.537 178.708 176.117 0.089 0.000 1.088 489 I CA 1.434 62.718 61.300 -0.026 0.000 1.357 489 I CB -0.252 37.734 38.000 -0.023 0.000 1.051 489 I HN 0.173 nan 8.210 nan 0.000 0.409 490 H N 0.650 119.796 119.070 0.126 0.000 2.353 490 H HA -0.254 4.301 4.556 -0.001 0.000 0.300 490 H C 2.212 177.636 175.328 0.159 0.000 1.090 490 H CA 2.145 58.308 56.048 0.192 0.000 1.327 490 H CB -0.023 29.818 29.762 0.132 0.000 1.383 490 H HN 0.213 nan 8.280 nan 0.000 0.508 491 Q N 0.448 120.300 119.800 0.087 0.000 2.077 491 Q HA -0.186 4.153 4.340 -0.001 0.000 0.206 491 Q C 2.391 178.366 176.000 -0.042 0.000 0.989 491 Q CA 2.303 58.122 55.803 0.027 0.000 0.853 491 Q CB -0.725 28.045 28.738 0.052 0.000 0.907 491 Q HN 0.584 nan 8.270 nan 0.000 0.418 492 A N -0.666 122.103 122.820 -0.084 0.000 1.877 492 A HA -0.137 4.183 4.320 -0.001 0.000 0.216 492 A C 1.887 179.380 177.584 -0.151 0.000 1.186 492 A CA 1.517 53.459 52.037 -0.158 0.000 0.620 492 A CB -0.938 17.898 19.000 -0.273 0.000 0.822 492 A HN 0.488 nan 8.150 nan 0.000 0.443 493 F N -0.101 119.824 119.950 -0.042 0.000 2.146 493 F HA -0.086 4.440 4.527 -0.001 0.000 0.298 493 F C 2.325 178.120 175.800 -0.010 0.000 1.096 493 F CA 1.435 59.425 58.000 -0.016 0.000 1.275 493 F CB -0.613 38.376 39.000 -0.019 0.000 1.008 493 F HN 0.384 nan 8.300 nan 0.000 0.480 494 E N -0.279 119.938 120.200 0.030 0.000 2.097 494 E HA -0.226 4.123 4.350 -0.001 0.000 0.196 494 E C 2.050 178.717 176.600 0.112 0.000 1.000 494 E CA 1.939 58.356 56.400 0.029 0.000 0.804 494 E CB -0.113 29.518 29.700 -0.114 0.000 0.740 494 E HN 0.308 nan 8.360 nan 0.000 0.454 495 T N 0.808 115.396 114.554 0.057 0.000 2.569 495 T HA -0.205 4.144 4.350 -0.001 0.000 0.263 495 T C 1.915 176.654 174.700 0.065 0.000 1.074 495 T CA 1.925 64.051 62.100 0.043 0.000 1.176 495 T CB -0.238 68.634 68.868 0.007 0.000 0.863 495 T HN 0.216 nan 8.240 nan 0.000 0.410 496 M N 0.015 119.667 119.600 0.087 0.000 2.089 496 M HA -0.130 4.350 4.480 -0.001 0.000 0.257 496 M C 2.155 178.548 176.300 0.156 0.000 1.071 496 M CA 1.948 57.316 55.300 0.114 0.000 1.096 496 M CB -0.684 32.011 32.600 0.158 0.000 1.330 496 M HN 0.250 nan 8.290 nan 0.000 0.403 497 F N 0.839 120.838 119.950 0.082 0.000 2.134 497 F HA -0.166 4.361 4.527 -0.001 0.000 0.299 497 F C 1.882 177.705 175.800 0.037 0.000 1.097 497 F CA 0.987 59.031 58.000 0.073 0.000 1.264 497 F CB 0.131 39.192 39.000 0.101 0.000 1.001 497 F HN 0.098 nan 8.300 nan 0.000 0.479 498 Q N 0.000 119.746 119.800 -0.090 0.000 2.315 498 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 498 Q CA 0.000 55.705 55.803 -0.163 0.000 1.022 498 Q CB 0.000 28.722 28.738 -0.027 0.000 1.108 498 Q HN 0.000 nan 8.270 nan 0.000 0.481