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 1e1h_1_B DATA FIRST_RESID 251 DATA SEQUENCE EMSGLEVSFE ELRTFGGHDA KFIDSLQENE FRLYYYNKFK DVASTLNKAK DATA SEQUENCE SIIGTTASLQ YMKNVFKEKY LLSEDTSGKF SVDKLKFDKL YKMLTEIYTE DATA SEQUENCE DNFVNFFKVI NRKTYLNFDK AVFRINIVPD ENYTIKDGFN LKXANLSTNF DATA SEQUENCE NGQNTEINSR NFTRL 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 251 E HA 0.000 nan 4.350 nan 0.000 0.291 251 E C 0.000 176.589 176.600 -0.018 0.000 1.382 251 E CA 0.000 56.391 56.400 -0.014 0.000 0.976 251 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 252 M N 1.213 120.801 119.600 -0.019 0.000 2.371 252 M HA 0.515 4.995 4.480 0.000 0.000 0.301 252 M C 0.305 176.586 176.300 -0.031 0.000 1.173 252 M CA -0.682 54.605 55.300 -0.021 0.000 1.020 252 M CB 1.047 33.637 32.600 -0.017 0.000 1.490 252 M HN 0.494 nan 8.290 nan 0.000 0.485 253 S N -0.031 115.649 115.700 -0.033 0.000 2.603 253 S HA 0.761 5.231 4.470 0.000 0.000 0.268 253 S C 0.491 175.062 174.600 -0.049 0.000 1.317 253 S CA 0.173 58.346 58.200 -0.044 0.000 1.012 253 S CB 1.131 64.305 63.200 -0.043 0.000 0.926 253 S HN 0.940 nan 8.310 nan 0.000 0.539 254 G N 0.392 109.153 108.800 -0.066 0.000 2.356 254 G HA2 0.206 4.166 3.960 0.000 0.000 0.266 254 G HA3 0.206 4.166 3.960 0.000 0.000 0.266 254 G C -1.990 172.846 174.900 -0.107 0.000 1.312 254 G CA -1.023 44.030 45.100 -0.079 0.000 0.922 254 G HN 0.617 nan 8.290 nan 0.000 0.480 255 L N -0.083 121.051 121.223 -0.148 0.000 2.334 255 L HA 0.781 5.121 4.340 0.000 0.000 0.272 255 L C -0.306 176.475 176.870 -0.149 0.000 1.020 255 L CA -0.823 53.914 54.840 -0.171 0.000 0.812 255 L CB 1.938 43.819 42.059 -0.296 0.000 1.264 255 L HN 0.578 nan 8.230 nan 0.000 0.439 256 E N 1.686 121.822 120.200 -0.106 0.000 2.145 256 E HA 0.508 4.859 4.350 0.000 0.000 0.262 256 E C -1.263 175.303 176.600 -0.056 0.000 0.883 256 E CA -0.429 55.925 56.400 -0.076 0.000 0.748 256 E CB 1.478 31.159 29.700 -0.032 0.000 1.140 256 E HN 0.360 nan 8.360 nan 0.000 0.417 257 V N 1.120 120.987 119.914 -0.079 0.000 3.040 257 V HA 0.789 4.910 4.120 0.000 0.000 0.312 257 V C -0.360 175.696 176.094 -0.063 0.000 1.115 257 V CA -1.008 61.295 62.300 0.006 0.000 0.998 257 V CB 1.858 33.663 31.823 -0.029 0.000 1.042 257 V HN 0.520 nan 8.190 nan 0.000 0.433 258 S N 1.336 117.047 115.700 0.018 0.000 2.472 258 S HA 0.602 5.072 4.470 0.000 0.000 0.303 258 S C 0.438 174.969 174.600 -0.114 0.000 1.099 258 S CA -0.482 57.670 58.200 -0.080 0.000 1.077 258 S CB 0.947 64.131 63.200 -0.026 0.000 1.031 258 S HN 0.567 nan 8.310 nan 0.000 0.487 259 F N 2.592 122.563 119.950 0.034 0.000 2.091 259 F HA -0.045 4.482 4.527 -0.000 0.000 0.299 259 F C 2.548 178.299 175.800 -0.082 0.000 1.103 259 F CA 1.921 59.926 58.000 0.008 0.000 1.228 259 F CB -0.610 38.380 39.000 -0.016 0.000 0.984 259 F HN 0.716 nan 8.300 nan 0.000 0.477 260 E N 0.395 120.643 120.200 0.081 0.000 2.110 260 E HA -0.177 4.173 4.350 0.000 0.000 0.193 260 E C 1.968 178.506 176.600 -0.103 0.000 0.988 260 E CA 1.464 57.847 56.400 -0.028 0.000 0.804 260 E CB -0.198 29.486 29.700 -0.026 0.000 0.745 260 E HN 0.260 nan 8.360 nan 0.000 0.458 261 E N 0.272 120.332 120.200 -0.234 0.000 2.072 261 E HA -0.109 4.241 4.350 0.000 0.000 0.190 261 E C 2.335 178.712 176.600 -0.372 0.000 0.982 261 E CA 0.831 56.917 56.400 -0.523 0.000 0.803 261 E CB -0.347 28.581 29.700 -1.287 0.000 0.755 261 E HN 0.372 nan 8.360 nan 0.000 0.453 262 L N 1.266 122.380 121.223 -0.182 0.000 2.046 262 L HA -0.169 4.171 4.340 0.000 0.000 0.208 262 L C 2.817 179.765 176.870 0.130 0.000 1.077 262 L CA 1.586 56.485 54.840 0.099 0.000 0.747 262 L CB -0.556 41.615 42.059 0.187 0.000 0.896 262 L HN 0.139 nan 8.230 nan 0.000 0.432 263 R N -0.563 119.980 120.500 0.072 0.000 2.115 263 R HA -0.098 4.242 4.340 0.000 0.000 0.226 263 R C 1.853 178.174 176.300 0.036 0.000 1.100 263 R CA 1.740 57.871 56.100 0.051 0.000 0.980 263 R CB -0.923 29.380 30.300 0.005 0.000 0.875 263 R HN 0.169 nan 8.270 nan 0.000 0.445 264 T N 0.832 115.400 114.554 0.023 0.000 2.812 264 T HA -0.060 4.290 4.350 0.000 0.000 0.264 264 T C 1.240 175.992 174.700 0.086 0.000 1.042 264 T CA 1.250 63.369 62.100 0.031 0.000 1.140 264 T CB -0.272 68.594 68.868 -0.003 0.000 0.870 264 T HN 0.226 nan 8.240 nan 0.000 0.445 265 F N 1.435 121.394 119.950 0.015 0.000 2.163 265 F HA 0.262 4.790 4.527 0.000 0.000 0.297 265 F C 1.678 177.540 175.800 0.104 0.000 1.094 265 F CA 1.066 59.120 58.000 0.089 0.000 1.290 265 F CB -0.566 38.526 39.000 0.152 0.000 1.017 265 F HN 0.373 nan 8.300 nan 0.000 0.483 266 G N -0.087 108.879 108.800 0.277 0.000 2.539 266 G HA2 0.122 4.082 3.960 0.000 0.000 0.256 266 G HA3 0.122 4.082 3.960 0.000 0.000 0.256 266 G C 0.749 175.818 174.900 0.282 0.000 1.233 266 G CA 0.020 45.226 45.100 0.177 0.000 0.936 266 G HN 1.514 nan 8.290 nan 0.000 0.571 267 G N -1.635 107.263 108.800 0.163 0.000 2.574 267 G HA2 -0.248 3.712 3.960 0.000 0.000 0.282 267 G HA3 -0.248 3.712 3.960 0.000 0.000 0.282 267 G C 0.980 175.981 174.900 0.168 0.000 1.257 267 G CA 1.630 46.846 45.100 0.192 0.000 0.956 267 G HN 2.140 nan 8.290 nan 0.000 0.560 268 H N 1.375 120.517 119.070 0.120 0.000 2.319 268 H HA -0.112 4.444 4.556 -0.000 0.000 0.299 268 H C 2.381 177.689 175.328 -0.034 0.000 1.092 268 H CA 2.510 58.575 56.048 0.028 0.000 1.302 268 H CB -0.190 29.594 29.762 0.038 0.000 1.373 268 H HN 0.552 nan 8.280 nan 0.000 0.497 269 D N 0.635 121.123 120.400 0.146 0.000 2.182 269 D HA -0.111 4.529 4.640 0.000 0.000 0.201 269 D C 2.191 178.568 176.300 0.128 0.000 0.986 269 D CA 0.986 55.109 54.000 0.205 0.000 0.847 269 D CB -0.513 40.527 40.800 0.401 0.000 0.942 269 D HN 0.463 nan 8.370 nan 0.000 0.467 270 A N 1.830 124.710 122.820 0.100 0.000 2.024 270 A HA -0.216 4.104 4.320 0.000 0.000 0.220 270 A C 2.073 179.673 177.584 0.026 0.000 1.164 270 A CA 1.612 53.708 52.037 0.098 0.000 0.643 270 A CB -0.555 18.495 19.000 0.083 0.000 0.806 270 A HN 0.146 nan 8.150 nan 0.000 0.451 271 K N -0.423 119.885 120.400 -0.153 0.000 2.360 271 K HA -0.140 4.180 4.320 0.000 0.000 0.201 271 K C 1.090 177.601 176.600 -0.147 0.000 1.046 271 K CA 1.322 57.480 56.287 -0.215 0.000 0.945 271 K CB -0.629 31.626 32.500 -0.409 0.000 0.750 271 K HN 0.379 nan 8.250 nan 0.000 0.464 272 F N 1.404 121.361 119.950 0.011 0.000 2.451 272 F HA 0.155 4.682 4.527 0.001 0.000 0.299 272 F C 1.121 176.968 175.800 0.079 0.000 1.101 272 F CA 0.264 58.285 58.000 0.036 0.000 1.436 272 F CB -0.163 38.856 39.000 0.032 0.000 1.074 272 F HN -0.143 nan 8.300 nan 0.000 0.553 273 I N 1.739 122.477 120.570 0.280 0.000 2.337 273 I HA 0.079 4.249 4.170 0.000 0.000 0.291 273 I C -0.134 176.128 176.117 0.241 0.000 1.046 273 I CA -0.926 60.571 61.300 0.328 0.000 1.324 273 I CB 0.290 38.527 38.000 0.395 0.000 1.409 273 I HN 0.005 nan 8.210 nan 0.000 0.494 274 D N 4.118 124.654 120.400 0.226 0.000 2.357 274 D HA 0.055 4.695 4.640 0.000 0.000 0.242 274 D C 0.949 177.326 176.300 0.127 0.000 1.153 274 D CA -0.420 53.667 54.000 0.144 0.000 0.918 274 D CB 0.986 41.857 40.800 0.118 0.000 1.181 274 D HN 0.334 nan 8.370 nan 0.000 0.435 275 S N 0.106 115.858 115.700 0.087 0.000 2.380 275 S HA -0.205 4.265 4.470 0.000 0.000 0.229 275 S C 1.596 176.231 174.600 0.059 0.000 1.043 275 S CA 1.088 59.331 58.200 0.072 0.000 1.038 275 S CB -0.477 62.751 63.200 0.047 0.000 0.872 275 S HN 0.586 nan 8.310 nan 0.000 0.456 276 L N 1.498 122.745 121.223 0.039 0.000 1.989 276 L HA -0.172 4.168 4.340 0.000 0.000 0.211 276 L C 2.346 179.198 176.870 -0.031 0.000 1.071 276 L CA 1.980 56.822 54.840 0.003 0.000 0.749 276 L CB -0.826 41.231 42.059 -0.004 0.000 0.890 276 L HN 0.240 nan 8.230 nan 0.000 0.431 277 Q N -0.669 119.119 119.800 -0.020 0.000 2.124 277 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 277 Q C 2.119 178.097 176.000 -0.037 0.000 0.977 277 Q CA 2.048 57.766 55.803 -0.141 0.000 0.850 277 Q CB -0.063 28.670 28.738 -0.009 0.000 0.901 277 Q HN 0.620 nan 8.270 nan 0.000 0.429 278 E N -0.127 120.172 120.200 0.164 0.000 2.058 278 E HA -0.202 4.148 4.350 0.000 0.000 0.194 278 E C 1.745 178.469 176.600 0.208 0.000 0.997 278 E CA 1.116 57.682 56.400 0.277 0.000 0.801 278 E CB -0.065 29.769 29.700 0.223 0.000 0.746 278 E HN 0.368 nan 8.360 nan 0.000 0.450 279 N N 0.861 119.615 118.700 0.089 0.000 2.188 279 N HA -0.136 4.604 4.740 0.000 0.000 0.184 279 N C 1.597 177.104 175.510 -0.005 0.000 1.018 279 N CA 0.939 54.014 53.050 0.042 0.000 0.858 279 N CB -0.123 38.370 38.487 0.009 0.000 0.989 279 N HN 0.274 nan 8.380 nan 0.000 0.426 280 E N -0.278 119.869 120.200 -0.088 0.000 2.077 280 E HA -0.107 4.243 4.350 0.000 0.000 0.193 280 E C 1.576 178.090 176.600 -0.142 0.000 0.989 280 E CA 0.783 57.077 56.400 -0.176 0.000 0.800 280 E CB -0.158 29.341 29.700 -0.335 0.000 0.746 280 E HN 0.236 nan 8.360 nan 0.000 0.452 281 F N 0.984 120.915 119.950 -0.032 0.000 2.075 281 F HA -0.151 4.376 4.527 -0.000 0.000 0.297 281 F C 2.537 178.382 175.800 0.073 0.000 1.113 281 F CA 1.273 59.283 58.000 0.016 0.000 1.218 281 F CB -0.570 38.532 39.000 0.170 0.000 0.984 281 F HN -0.090 nan 8.300 nan 0.000 0.472 282 R N 0.264 120.885 120.500 0.202 0.000 2.096 282 R HA -0.215 4.125 4.340 0.000 0.000 0.240 282 R C 2.243 178.500 176.300 -0.070 0.000 1.139 282 R CA 1.643 57.633 56.100 -0.183 0.000 0.952 282 R CB -0.726 29.482 30.300 -0.154 0.000 0.854 282 R HN 0.296 nan 8.270 nan 0.000 0.436 283 L N 0.139 121.346 121.223 -0.027 0.000 2.083 283 L HA -0.179 4.161 4.340 0.000 0.000 0.209 283 L C 1.982 178.831 176.870 -0.036 0.000 1.083 283 L CA 1.733 56.554 54.840 -0.030 0.000 0.752 283 L CB -0.834 41.208 42.059 -0.029 0.000 0.899 283 L HN 0.253 nan 8.230 nan 0.000 0.433 284 Y N -0.920 119.269 120.300 -0.185 0.000 2.128 284 Y HA -0.335 4.215 4.550 0.000 0.000 0.284 284 Y C 2.167 177.879 175.900 -0.314 0.000 1.154 284 Y CA 2.210 60.136 58.100 -0.290 0.000 1.149 284 Y CB -0.452 37.752 38.460 -0.426 0.000 0.976 284 Y HN 0.282 nan 8.280 nan 0.000 0.505 285 Y N -1.839 118.526 120.300 0.107 0.000 2.439 285 Y HA -0.168 4.382 4.550 -0.000 0.000 0.292 285 Y C 2.214 177.932 175.900 -0.304 0.000 1.130 285 Y CA 1.047 59.156 58.100 0.015 0.000 1.254 285 Y CB -1.164 37.422 38.460 0.209 0.000 1.000 285 Y HN 0.335 nan 8.280 nan 0.000 0.554 286 Y N 1.013 120.946 120.300 -0.612 0.000 2.200 286 Y HA -0.207 4.343 4.550 -0.000 0.000 0.290 286 Y C 1.705 177.271 175.900 -0.557 0.000 1.137 286 Y CA 1.637 59.004 58.100 -1.223 0.000 1.163 286 Y CB -0.785 37.020 38.460 -1.091 0.000 0.988 286 Y HN 0.128 nan 8.280 nan 0.000 0.518 287 N N -0.400 118.016 118.700 -0.473 0.000 2.188 287 N HA -0.158 4.582 4.740 0.000 0.000 0.184 287 N C 1.663 176.957 175.510 -0.361 0.000 1.018 287 N CA 0.982 53.761 53.050 -0.451 0.000 0.858 287 N CB -0.003 38.273 38.487 -0.351 0.000 0.989 287 N HN 0.118 nan 8.380 nan 0.000 0.426 288 K N 0.554 120.781 120.400 -0.288 0.000 2.057 288 K HA -0.082 4.238 4.320 0.000 0.000 0.207 288 K C 1.574 178.192 176.600 0.030 0.000 1.049 288 K CA 1.018 57.246 56.287 -0.098 0.000 0.931 288 K CB -0.594 31.948 32.500 0.071 0.000 0.714 288 K HN 0.182 nan 8.250 nan 0.000 0.440 289 F N 1.880 121.693 119.950 -0.229 0.000 2.171 289 F HA -0.092 4.435 4.527 -0.000 0.000 0.300 289 F C 2.142 177.731 175.800 -0.353 0.000 1.090 289 F CA 0.977 58.820 58.000 -0.261 0.000 1.293 289 F CB -0.422 38.529 39.000 -0.081 0.000 1.013 289 F HN 0.021 nan 8.300 nan 0.000 0.486 290 K N -0.126 120.122 120.400 -0.254 0.000 2.097 290 K HA -0.162 4.158 4.320 0.000 0.000 0.206 290 K C 1.608 178.081 176.600 -0.211 0.000 1.049 290 K CA 1.468 57.583 56.287 -0.287 0.000 0.933 290 K CB -0.255 31.988 32.500 -0.428 0.000 0.717 290 K HN 0.156 nan 8.250 nan 0.000 0.442 291 D N 0.468 120.744 120.400 -0.207 0.000 2.144 291 D HA -0.111 4.529 4.640 0.000 0.000 0.200 291 D C 1.922 178.110 176.300 -0.187 0.000 0.978 291 D CA 0.757 54.654 54.000 -0.172 0.000 0.833 291 D CB -0.146 40.559 40.800 -0.158 0.000 0.961 291 D HN -0.075 nan 8.370 nan 0.000 0.470 292 V N 1.439 121.194 119.914 -0.265 0.000 2.343 292 V HA -0.237 3.883 4.120 0.000 0.000 0.247 292 V C 2.535 178.459 176.094 -0.284 0.000 1.051 292 V CA 1.796 63.873 62.300 -0.372 0.000 1.036 292 V CB -0.753 30.620 31.823 -0.750 0.000 0.654 292 V HN 0.184 nan 8.190 nan 0.000 0.451 293 A N -0.657 122.026 122.820 -0.230 0.000 1.902 293 A HA -0.234 4.086 4.320 0.000 0.000 0.217 293 A C 2.569 180.150 177.584 -0.004 0.000 1.181 293 A CA 2.220 54.212 52.037 -0.074 0.000 0.623 293 A CB -0.761 18.221 19.000 -0.030 0.000 0.818 293 A HN 0.503 nan 8.150 nan 0.000 0.443 294 S N -0.913 114.752 115.700 -0.059 0.000 2.356 294 S HA -0.149 4.322 4.470 0.000 0.000 0.223 294 S C 2.070 176.648 174.600 -0.037 0.000 1.032 294 S CA 2.252 60.425 58.200 -0.044 0.000 1.005 294 S CB -0.678 62.480 63.200 -0.071 0.000 0.867 294 S HN 0.595 nan 8.310 nan 0.000 0.449 295 T N 2.961 117.477 114.554 -0.064 0.000 2.720 295 T HA -0.019 4.331 4.350 0.000 0.000 0.268 295 T C 1.748 176.438 174.700 -0.017 0.000 1.037 295 T CA 1.583 63.650 62.100 -0.055 0.000 1.144 295 T CB -0.490 68.319 68.868 -0.098 0.000 0.864 295 T HN 0.327 nan 8.240 nan 0.000 0.444 296 L N 1.139 122.368 121.223 0.010 0.000 2.042 296 L HA -0.145 4.195 4.340 0.000 0.000 0.210 296 L C 2.584 179.525 176.870 0.119 0.000 1.076 296 L CA 1.082 55.992 54.840 0.117 0.000 0.749 296 L CB -0.614 41.601 42.059 0.259 0.000 0.893 296 L HN 0.216 nan 8.230 nan 0.000 0.432 297 N N 0.194 118.947 118.700 0.088 0.000 2.223 297 N HA -0.153 4.587 4.740 0.000 0.000 0.185 297 N C 1.713 177.222 175.510 -0.002 0.000 1.016 297 N CA 1.132 54.192 53.050 0.018 0.000 0.863 297 N CB -0.098 38.390 38.487 0.001 0.000 0.983 297 N HN 0.378 nan 8.380 nan 0.000 0.429 298 K N 0.588 120.989 120.400 0.002 0.000 2.217 298 K HA 0.113 4.434 4.320 0.000 0.000 0.202 298 K C 0.610 177.213 176.600 0.004 0.000 1.051 298 K CA 0.231 56.516 56.287 -0.005 0.000 0.952 298 K CB 0.094 32.588 32.500 -0.010 0.000 0.736 298 K HN 0.071 nan 8.250 nan 0.000 0.453 299 A N 1.833 124.664 122.820 0.019 0.000 2.451 299 A HA 0.057 4.377 4.320 0.000 0.000 0.266 299 A C 0.499 178.099 177.584 0.026 0.000 1.119 299 A CA 0.119 52.173 52.037 0.029 0.000 0.786 299 A CB 0.303 19.333 19.000 0.051 0.000 1.061 299 A HN 0.045 nan 8.150 nan 0.000 0.503 300 K N 1.189 121.601 120.400 0.020 0.000 2.402 300 K HA 0.263 4.583 4.320 0.000 0.000 0.203 300 K C -0.136 176.478 176.600 0.023 0.000 1.077 300 K CA 0.380 56.676 56.287 0.015 0.000 1.051 300 K CB 0.772 33.275 32.500 0.006 0.000 0.907 300 K HN 0.541 nan 8.250 nan 0.000 0.554 301 S N 0.199 115.916 115.700 0.030 0.000 2.651 301 S HA 0.583 5.053 4.470 0.000 0.000 0.279 301 S C -1.283 173.344 174.600 0.044 0.000 1.148 301 S CA -0.700 57.520 58.200 0.032 0.000 0.837 301 S CB 2.231 65.445 63.200 0.024 0.000 1.138 301 S HN 0.173 nan 8.310 nan 0.000 0.478 302 I N 1.628 122.225 120.570 0.045 0.000 2.582 302 I HA 0.502 4.673 4.170 0.000 0.000 0.292 302 I C -1.494 174.650 176.117 0.044 0.000 1.066 302 I CA -0.932 60.402 61.300 0.056 0.000 1.053 302 I CB 0.853 38.896 38.000 0.073 0.000 1.241 302 I HN 0.481 nan 8.210 nan 0.000 0.421 303 I N 6.376 126.973 120.570 0.045 0.000 2.428 303 I HA 0.571 4.741 4.170 0.000 0.000 0.289 303 I C 0.783 176.922 176.117 0.036 0.000 1.019 303 I CA 0.350 61.671 61.300 0.035 0.000 1.351 303 I CB 0.410 38.429 38.000 0.033 0.000 1.412 303 I HN 0.859 nan 8.210 nan 0.000 0.513 304 G N 4.525 113.341 108.800 0.026 0.000 2.707 304 G HA2 -0.149 3.811 3.960 0.000 0.000 0.686 304 G HA3 -0.149 3.811 3.960 0.000 0.000 0.686 304 G C 0.126 175.036 174.900 0.017 0.000 1.315 304 G CA -0.152 44.962 45.100 0.022 0.000 0.832 304 G HN 0.790 nan 8.290 nan 0.000 0.573 305 T N -3.028 111.531 114.554 0.009 0.000 3.085 305 T HA 0.305 4.655 4.350 0.000 0.000 0.264 305 T C 2.141 176.835 174.700 -0.011 0.000 1.019 305 T CA 1.426 63.526 62.100 0.000 0.000 0.910 305 T CB 0.274 69.140 68.868 -0.003 0.000 1.059 305 T HN 1.735 nan 8.240 nan 0.000 0.542 306 T N -0.455 114.095 114.554 -0.007 0.000 3.072 306 T HA 0.549 4.899 4.350 0.000 0.000 0.266 306 T C 0.703 175.372 174.700 -0.052 0.000 1.127 306 T CA 0.362 62.447 62.100 -0.025 0.000 1.107 306 T CB -0.209 68.653 68.868 -0.011 0.000 0.910 306 T HN 0.705 nan 8.240 nan 0.000 0.513 307 A N 0.823 123.624 122.820 -0.031 0.000 2.601 307 A HA 0.654 4.974 4.320 0.000 0.000 0.291 307 A C -0.209 177.383 177.584 0.014 0.000 1.075 307 A CA -0.478 51.524 52.037 -0.057 0.000 0.671 307 A CB 0.820 19.810 19.000 -0.016 0.000 1.277 307 A HN 0.620 nan 8.150 nan 0.000 0.417 308 S N 0.087 115.806 115.700 0.031 0.000 2.632 308 S HA 0.453 4.923 4.470 0.000 0.000 0.271 308 S C 0.981 175.659 174.600 0.129 0.000 1.260 308 S CA 0.015 58.259 58.200 0.073 0.000 1.010 308 S CB 0.982 64.222 63.200 0.067 0.000 0.965 308 S HN 1.731 nan 8.310 nan 0.000 0.534 309 L N 1.582 122.869 121.223 0.105 0.000 2.046 309 L HA -0.067 4.273 4.340 0.000 0.000 0.208 309 L C 2.834 179.787 176.870 0.137 0.000 1.077 309 L CA 2.214 57.125 54.840 0.120 0.000 0.747 309 L CB -1.169 40.943 42.059 0.089 0.000 0.896 309 L HN 1.030 nan 8.230 nan 0.000 0.432 310 Q N -1.690 118.181 119.800 0.119 0.000 2.112 310 Q HA -0.322 4.018 4.340 0.000 0.000 0.206 310 Q C 2.316 178.392 176.000 0.127 0.000 0.987 310 Q CA 2.393 58.265 55.803 0.115 0.000 0.858 310 Q CB -0.548 28.245 28.738 0.092 0.000 0.905 310 Q HN 0.662 nan 8.270 nan 0.000 0.420 311 Y N 0.176 120.493 120.300 0.030 0.000 2.128 311 Y HA -0.256 4.294 4.550 0.000 0.000 0.284 311 Y C 2.096 177.979 175.900 -0.028 0.000 1.154 311 Y CA 1.904 60.004 58.100 -0.000 0.000 1.149 311 Y CB -0.071 38.381 38.460 -0.013 0.000 0.976 311 Y HN 0.185 nan 8.280 nan 0.000 0.505 312 M N 0.420 120.098 119.600 0.131 0.000 2.229 312 M HA -0.170 4.310 4.480 0.000 0.000 0.264 312 M C 1.942 178.242 176.300 -0.001 0.000 1.063 312 M CA 1.526 56.842 55.300 0.026 0.000 1.114 312 M CB -0.925 31.788 32.600 0.187 0.000 1.387 312 M HN 0.257 nan 8.290 nan 0.000 0.420 313 K N -0.190 120.290 120.400 0.133 0.000 2.057 313 K HA -0.125 4.195 4.320 0.000 0.000 0.206 313 K C 1.795 178.463 176.600 0.113 0.000 1.050 313 K CA 1.291 57.735 56.287 0.261 0.000 0.935 313 K CB -0.198 32.538 32.500 0.395 0.000 0.715 313 K HN 0.315 nan 8.250 nan 0.000 0.439 314 N N 0.536 119.237 118.700 0.001 0.000 2.120 314 N HA -0.162 4.578 4.740 0.000 0.000 0.188 314 N C 1.778 177.124 175.510 -0.272 0.000 1.024 314 N CA 1.241 54.229 53.050 -0.103 0.000 0.852 314 N CB -0.066 38.326 38.487 -0.158 0.000 1.003 314 N HN 0.086 nan 8.380 nan 0.000 0.424 315 V N -0.824 118.808 119.914 -0.471 0.000 2.407 315 V HA -0.177 3.943 4.120 0.000 0.000 0.248 315 V C 1.477 177.258 176.094 -0.521 0.000 1.055 315 V CA 1.629 63.578 62.300 -0.585 0.000 1.049 315 V CB -0.770 30.608 31.823 -0.741 0.000 0.662 315 V HN 0.115 nan 8.190 nan 0.000 0.455 316 F N 0.988 120.858 119.950 -0.133 0.000 2.367 316 F HA 0.184 4.711 4.527 0.000 0.000 0.298 316 F C 2.447 178.147 175.800 -0.167 0.000 1.094 316 F CA 1.423 59.374 58.000 -0.081 0.000 1.409 316 F CB -0.679 38.324 39.000 0.005 0.000 1.064 316 F HN 0.196 nan 8.300 nan 0.000 0.528 317 K N 0.972 121.234 120.400 -0.229 0.000 2.097 317 K HA -0.185 4.135 4.320 0.000 0.000 0.206 317 K C 1.695 178.221 176.600 -0.124 0.000 1.049 317 K CA 1.716 57.803 56.287 -0.334 0.000 0.933 317 K CB -0.109 32.198 32.500 -0.320 0.000 0.717 317 K HN 0.284 nan 8.250 nan 0.000 0.442 318 E N 0.526 120.649 120.200 -0.128 0.000 2.107 318 E HA -0.170 4.180 4.350 0.000 0.000 0.191 318 E C 2.040 178.575 176.600 -0.109 0.000 0.982 318 E CA 0.965 57.303 56.400 -0.103 0.000 0.809 318 E CB 0.051 29.669 29.700 -0.136 0.000 0.756 318 E HN 0.271 nan 8.360 nan 0.000 0.459 319 K N 0.457 120.760 120.400 -0.162 0.000 2.002 319 K HA -0.156 4.164 4.320 0.000 0.000 0.209 319 K C 1.307 177.708 176.600 -0.331 0.000 1.048 319 K CA 1.361 57.473 56.287 -0.291 0.000 0.930 319 K CB -0.057 32.185 32.500 -0.430 0.000 0.714 319 K HN 0.137 nan 8.250 nan 0.000 0.438 320 Y N 0.753 121.003 120.300 -0.083 0.000 2.466 320 Y HA 0.254 4.804 4.550 -0.000 0.000 0.272 320 Y C 0.103 176.040 175.900 0.062 0.000 1.169 320 Y CA 0.021 58.059 58.100 -0.102 0.000 1.285 320 Y CB 0.080 38.332 38.460 -0.347 0.000 1.078 320 Y HN 0.034 nan 8.280 nan 0.000 0.523 321 L N 0.525 121.821 121.223 0.122 0.000 3.660 321 L HA -0.288 4.052 4.340 0.000 0.000 0.440 321 L C -0.586 176.371 176.870 0.145 0.000 1.262 321 L CA 0.069 54.980 54.840 0.118 0.000 0.837 321 L CB -1.787 40.355 42.059 0.138 0.000 1.689 321 L HN 0.227 nan 8.230 nan 0.000 0.890 322 L N -0.574 120.695 121.223 0.077 0.000 2.436 322 L HA 0.291 4.631 4.340 0.000 0.000 0.265 322 L C 1.103 178.050 176.870 0.129 0.000 1.168 322 L CA 0.009 54.895 54.840 0.075 0.000 0.815 322 L CB 1.120 43.099 42.059 -0.132 0.000 1.109 322 L HN 0.156 nan 8.230 nan 0.000 0.462 323 S N 0.769 116.577 115.700 0.180 0.000 2.616 323 S HA 0.311 4.781 4.470 0.000 0.000 0.277 323 S C -0.371 174.403 174.600 0.290 0.000 1.234 323 S CA -0.628 57.684 58.200 0.188 0.000 1.028 323 S CB 1.470 64.758 63.200 0.146 0.000 0.988 323 S HN 0.566 nan 8.310 nan 0.000 0.522 324 E N 1.590 121.934 120.200 0.240 0.000 2.246 324 E HA 0.301 4.651 4.350 0.000 0.000 0.266 324 E C -1.286 175.354 176.600 0.067 0.000 0.880 324 E CA -0.784 55.733 56.400 0.194 0.000 0.762 324 E CB 0.926 30.768 29.700 0.238 0.000 1.180 324 E HN 0.671 nan 8.360 nan 0.000 0.416 325 D N 1.984 122.389 120.400 0.009 0.000 2.478 325 D HA 0.022 4.662 4.640 0.000 0.000 0.269 325 D C 1.165 177.451 176.300 -0.022 0.000 1.232 325 D CA 0.033 54.033 54.000 -0.001 0.000 1.059 325 D CB 0.438 41.235 40.800 -0.006 0.000 1.104 325 D HN 0.436 nan 8.370 nan 0.000 0.566 326 T N -3.082 111.462 114.554 -0.015 0.000 2.962 326 T HA -0.089 4.261 4.350 0.000 0.000 0.270 326 T C 1.518 176.196 174.700 -0.035 0.000 1.088 326 T CA 0.900 62.989 62.100 -0.018 0.000 1.127 326 T CB -0.486 68.377 68.868 -0.009 0.000 0.883 326 T HN 0.268 nan 8.240 nan 0.000 0.493 327 S N 0.434 116.104 115.700 -0.049 0.000 2.593 327 S HA 0.447 4.917 4.470 0.000 0.000 0.217 327 S C 1.744 176.281 174.600 -0.105 0.000 0.966 327 S CA 0.216 58.378 58.200 -0.063 0.000 0.914 327 S CB -0.129 63.039 63.200 -0.054 0.000 0.776 327 S HN 0.940 nan 8.310 nan 0.000 0.523 328 G N 1.921 110.635 108.800 -0.143 0.000 2.157 328 G HA2 -0.271 3.689 3.960 0.000 0.000 0.248 328 G HA3 -0.271 3.689 3.960 0.000 0.000 0.248 328 G C 0.010 174.642 174.900 -0.446 0.000 0.979 328 G CA 0.102 45.045 45.100 -0.261 0.000 0.650 328 G HN 0.490 nan 8.290 nan 0.000 0.529 329 K N 0.164 120.388 120.400 -0.295 0.000 2.249 329 K HA 0.609 4.929 4.320 0.000 0.000 0.280 329 K C -0.243 176.209 176.600 -0.248 0.000 1.033 329 K CA -0.657 55.465 56.287 -0.275 0.000 0.946 329 K CB 0.176 32.607 32.500 -0.115 0.000 1.005 329 K HN -0.047 nan 8.250 nan 0.000 0.469 330 F N 1.339 121.294 119.950 0.008 0.000 2.399 330 F HA 0.353 4.880 4.527 0.000 0.000 0.328 330 F C 0.618 176.420 175.800 0.004 0.000 1.084 330 F CA -0.378 57.630 58.000 0.014 0.000 1.053 330 F CB 1.754 40.763 39.000 0.015 0.000 1.209 330 F HN 0.597 nan 8.300 nan 0.000 0.502 331 S N -0.437 115.410 115.700 0.245 0.000 2.607 331 S HA 0.773 5.243 4.470 0.000 0.000 0.273 331 S C -1.547 173.133 174.600 0.133 0.000 1.148 331 S CA -0.999 57.281 58.200 0.133 0.000 0.833 331 S CB 1.494 64.753 63.200 0.097 0.000 1.130 331 S HN 0.291 nan 8.310 nan 0.000 0.470 332 V N 1.973 121.945 119.914 0.097 0.000 2.350 332 V HA 0.377 4.497 4.120 0.000 0.000 0.276 332 V C -0.251 175.986 176.094 0.238 0.000 1.028 332 V CA -0.395 62.007 62.300 0.169 0.000 0.860 332 V CB 0.732 32.603 31.823 0.081 0.000 0.990 332 V HN 0.986 nan 8.190 nan 0.000 0.453 333 D N 4.517 125.065 120.400 0.246 0.000 2.348 333 D HA 0.139 4.779 4.640 0.000 0.000 0.253 333 D C 1.177 177.635 176.300 0.263 0.000 1.161 333 D CA -0.146 53.982 54.000 0.214 0.000 0.876 333 D CB 1.012 41.911 40.800 0.165 0.000 1.160 333 D HN 0.317 nan 8.370 nan 0.000 0.459 334 K N 2.839 123.350 120.400 0.184 0.000 2.063 334 K HA -0.142 4.178 4.320 0.000 0.000 0.208 334 K C 1.871 178.534 176.600 0.105 0.000 1.048 334 K CA 1.239 57.560 56.287 0.057 0.000 0.928 334 K CB -0.321 32.103 32.500 -0.126 0.000 0.713 334 K HN 0.629 nan 8.250 nan 0.000 0.442 335 L N -0.535 120.741 121.223 0.089 0.000 2.156 335 L HA -0.015 4.325 4.340 0.000 0.000 0.208 335 L C 1.907 178.833 176.870 0.094 0.000 1.095 335 L CA 1.551 56.433 54.840 0.071 0.000 0.770 335 L CB -0.426 41.659 42.059 0.045 0.000 0.914 335 L HN -0.131 nan 8.230 nan 0.000 0.439 336 K N -0.674 119.807 120.400 0.136 0.000 2.097 336 K HA -0.107 4.213 4.320 0.000 0.000 0.205 336 K C 2.028 178.735 176.600 0.178 0.000 1.050 336 K CA 1.630 58.001 56.287 0.141 0.000 0.938 336 K CB -0.407 32.188 32.500 0.158 0.000 0.718 336 K HN 0.337 nan 8.250 nan 0.000 0.442 337 F N 2.867 122.898 119.950 0.135 0.000 2.075 337 F HA -0.231 4.296 4.527 -0.000 0.000 0.297 337 F C 1.643 177.498 175.800 0.091 0.000 1.113 337 F CA 1.685 59.776 58.000 0.152 0.000 1.218 337 F CB -0.230 38.885 39.000 0.193 0.000 0.984 337 F HN -0.005 nan 8.300 nan 0.000 0.472 338 D N 0.568 120.997 120.400 0.049 0.000 2.133 338 D HA -0.195 4.445 4.640 0.000 0.000 0.195 338 D C 2.204 178.450 176.300 -0.090 0.000 0.997 338 D CA 1.588 55.562 54.000 -0.043 0.000 0.840 338 D CB -0.335 40.486 40.800 0.035 0.000 0.947 338 D HN 0.371 nan 8.370 nan 0.000 0.452 339 K N -0.150 120.216 120.400 -0.057 0.000 2.026 339 K HA -0.119 4.201 4.320 0.000 0.000 0.208 339 K C 2.078 178.607 176.600 -0.118 0.000 1.048 339 K CA 0.481 56.728 56.287 -0.066 0.000 0.929 339 K CB -0.235 32.247 32.500 -0.030 0.000 0.713 339 K HN 0.055 nan 8.250 nan 0.000 0.439 340 L N 0.340 121.491 121.223 -0.121 0.000 2.027 340 L HA -0.187 4.153 4.340 0.000 0.000 0.206 340 L C 2.217 178.956 176.870 -0.220 0.000 1.074 340 L CA 1.632 56.396 54.840 -0.128 0.000 0.745 340 L CB -0.695 41.358 42.059 -0.010 0.000 0.898 340 L HN 0.143 nan 8.230 nan 0.000 0.433 341 Y N 0.519 120.501 120.300 -0.530 0.000 2.165 341 Y HA -0.310 4.240 4.550 -0.000 0.000 0.286 341 Y C 2.718 178.436 175.900 -0.303 0.000 1.155 341 Y CA 2.441 60.221 58.100 -0.534 0.000 1.164 341 Y CB -0.186 37.765 38.460 -0.849 0.000 0.978 341 Y HN 0.283 nan 8.280 nan 0.000 0.513 342 K N -0.452 119.828 120.400 -0.200 0.000 2.026 342 K HA -0.272 4.048 4.320 0.000 0.000 0.208 342 K C 2.200 178.618 176.600 -0.302 0.000 1.048 342 K CA 1.769 57.934 56.287 -0.204 0.000 0.929 342 K CB -0.331 32.104 32.500 -0.109 0.000 0.713 342 K HN 0.330 nan 8.250 nan 0.000 0.439 343 M N 1.230 120.630 119.600 -0.333 0.000 2.073 343 M HA -0.172 4.308 4.480 0.000 0.000 0.258 343 M C 1.669 177.539 176.300 -0.716 0.000 1.070 343 M CA 1.737 56.722 55.300 -0.525 0.000 1.103 343 M CB -0.246 32.071 32.600 -0.472 0.000 1.321 343 M HN 0.235 nan 8.290 nan 0.000 0.405 344 L N -1.380 119.550 121.223 -0.489 0.000 2.313 344 L HA -0.031 4.309 4.340 0.000 0.000 0.214 344 L C 1.947 178.646 176.870 -0.285 0.000 1.119 344 L CA 1.417 56.064 54.840 -0.323 0.000 0.809 344 L CB -0.951 41.003 42.059 -0.174 0.000 0.933 344 L HN 0.561 nan 8.230 nan 0.000 0.449 345 T N -5.624 108.680 114.554 -0.417 0.000 2.959 345 T HA 0.143 4.493 4.350 0.000 0.000 0.254 345 T C 1.344 175.911 174.700 -0.222 0.000 1.003 345 T CA -0.118 61.768 62.100 -0.356 0.000 0.950 345 T CB 0.405 68.912 68.868 -0.602 0.000 1.090 345 T HN 0.241 nan 8.240 nan 0.000 0.503 346 E N 0.183 120.250 120.200 -0.222 0.000 2.453 346 E HA 0.412 4.762 4.350 0.000 0.000 0.211 346 E C 1.536 178.062 176.600 -0.123 0.000 0.897 346 E CA -0.010 56.313 56.400 -0.129 0.000 1.063 346 E CB 0.579 30.218 29.700 -0.102 0.000 1.080 346 E HN 0.402 nan 8.360 nan 0.000 0.512 347 I N 0.347 120.793 120.570 -0.207 0.000 2.628 347 I HA -0.052 4.118 4.170 0.000 0.000 0.255 347 I C 0.165 176.218 176.117 -0.107 0.000 1.119 347 I CA 0.381 61.561 61.300 -0.201 0.000 1.448 347 I CB 0.271 38.090 38.000 -0.303 0.000 1.133 347 I HN 0.009 nan 8.210 nan 0.000 0.438 348 Y N 3.211 123.448 120.300 -0.105 0.000 2.616 348 Y HA 0.245 4.795 4.550 -0.000 0.000 0.350 348 Y C 0.701 176.609 175.900 0.013 0.000 1.119 348 Y CA -1.086 56.992 58.100 -0.037 0.000 1.467 348 Y CB -0.872 37.593 38.460 0.009 0.000 1.287 348 Y HN 0.058 nan 8.280 nan 0.000 0.504 349 T N -2.270 112.386 114.554 0.170 0.000 2.903 349 T HA 0.293 4.643 4.350 0.000 0.000 0.299 349 T C 0.839 175.612 174.700 0.122 0.000 1.093 349 T CA -0.970 61.187 62.100 0.095 0.000 1.002 349 T CB 2.192 71.065 68.868 0.008 0.000 1.127 349 T HN 0.499 nan 8.240 nan 0.000 0.488 350 E N 0.645 120.817 120.200 -0.046 0.000 2.085 350 E HA -0.259 4.091 4.350 0.000 0.000 0.194 350 E C 1.325 177.795 176.600 -0.217 0.000 0.994 350 E CA 1.974 58.288 56.400 -0.144 0.000 0.801 350 E CB -0.160 29.298 29.700 -0.403 0.000 0.743 350 E HN 0.822 nan 8.360 nan 0.000 0.453 351 D N -0.154 119.999 120.400 -0.412 0.000 2.144 351 D HA -0.162 4.478 4.640 0.000 0.000 0.199 351 D C 1.727 177.994 176.300 -0.055 0.000 0.984 351 D CA 1.301 55.161 54.000 -0.234 0.000 0.834 351 D CB -0.063 40.650 40.800 -0.144 0.000 0.955 351 D HN 0.137 nan 8.370 nan 0.000 0.465 352 N N -0.640 118.036 118.700 -0.040 0.000 2.188 352 N HA -0.125 4.615 4.740 0.000 0.000 0.184 352 N C 1.503 176.982 175.510 -0.052 0.000 1.018 352 N CA 0.603 53.632 53.050 -0.035 0.000 0.858 352 N CB -0.375 38.061 38.487 -0.085 0.000 0.989 352 N HN 0.284 nan 8.380 nan 0.000 0.426 353 F N 0.717 120.636 119.950 -0.052 0.000 2.259 353 F HA -0.045 4.482 4.527 0.000 0.000 0.298 353 F C 2.302 178.065 175.800 -0.063 0.000 1.088 353 F CA 0.383 58.281 58.000 -0.169 0.000 1.358 353 F CB -0.427 38.472 39.000 -0.168 0.000 1.040 353 F HN -0.188 nan 8.300 nan 0.000 0.505 354 V N 0.361 120.400 119.914 0.208 0.000 2.332 354 V HA -0.326 3.794 4.120 0.000 0.000 0.248 354 V C 2.123 178.315 176.094 0.164 0.000 1.055 354 V CA 2.001 64.429 62.300 0.213 0.000 1.038 354 V CB -0.609 31.279 31.823 0.107 0.000 0.651 354 V HN 0.369 nan 8.190 nan 0.000 0.450 355 N N -0.523 118.227 118.700 0.084 0.000 2.188 355 N HA -0.101 4.639 4.740 0.000 0.000 0.184 355 N C 1.737 177.215 175.510 -0.054 0.000 1.018 355 N CA 1.398 54.454 53.050 0.011 0.000 0.858 355 N CB -0.344 38.117 38.487 -0.043 0.000 0.989 355 N HN 0.456 nan 8.380 nan 0.000 0.426 356 F N 0.155 120.015 119.950 -0.149 0.000 2.206 356 F HA -0.012 4.515 4.527 -0.000 0.000 0.298 356 F C 1.728 177.477 175.800 -0.086 0.000 1.090 356 F CA 0.797 58.677 58.000 -0.201 0.000 1.323 356 F CB -0.224 38.524 39.000 -0.420 0.000 1.028 356 F HN -0.081 nan 8.300 nan 0.000 0.492 357 F N 0.135 120.237 119.950 0.253 0.000 2.456 357 F HA 0.046 4.573 4.527 -0.000 0.000 0.298 357 F C 1.049 176.931 175.800 0.137 0.000 1.104 357 F CA 0.268 58.377 58.000 0.180 0.000 1.435 357 F CB -0.861 38.244 39.000 0.174 0.000 1.078 357 F HN -0.197 nan 8.300 nan 0.000 0.546 358 K N 0.359 120.934 120.400 0.292 0.000 3.244 358 K HA -0.122 4.198 4.320 0.000 0.000 0.270 358 K C -0.599 176.220 176.600 0.365 0.000 1.016 358 K CA 0.454 56.898 56.287 0.261 0.000 0.754 358 K CB -2.083 30.532 32.500 0.192 0.000 1.326 358 K HN 0.209 nan 8.250 nan 0.000 0.465 359 V N -2.508 117.573 119.914 0.279 0.000 2.994 359 V HA 0.651 4.771 4.120 0.000 0.000 0.318 359 V C 0.571 176.511 176.094 -0.256 0.000 1.085 359 V CA -1.261 61.130 62.300 0.151 0.000 0.998 359 V CB 2.298 34.213 31.823 0.155 0.000 1.063 359 V HN 0.284 nan 8.190 nan 0.000 0.447 360 I N 2.135 122.278 120.570 -0.711 0.000 2.428 360 I HA 0.572 4.742 4.170 0.000 0.000 0.289 360 I C -0.213 175.747 176.117 -0.260 0.000 1.019 360 I CA 0.247 61.081 61.300 -0.776 0.000 1.351 360 I CB 1.076 38.430 38.000 -1.076 0.000 1.412 360 I HN 1.028 nan 8.210 nan 0.000 0.513 361 N N 4.435 123.050 118.700 -0.141 0.000 2.825 361 N HA 0.419 5.159 4.740 0.000 0.000 0.253 361 N C -1.252 174.287 175.510 0.049 0.000 1.426 361 N CA -0.742 52.309 53.050 0.001 0.000 0.851 361 N CB 1.571 40.100 38.487 0.070 0.000 1.470 361 N HN 0.438 nan 8.380 nan 0.000 0.517 362 R N 0.652 121.219 120.500 0.111 0.000 2.784 362 R HA 0.170 4.510 4.340 0.000 0.000 0.266 362 R C 0.264 176.706 176.300 0.236 0.000 1.044 362 R CA 0.109 56.282 56.100 0.122 0.000 1.151 362 R CB 0.398 30.751 30.300 0.090 0.000 1.037 362 R HN 0.492 nan 8.270 nan 0.000 0.478 363 K N 0.490 120.972 120.400 0.138 0.000 2.372 363 K HA 0.069 4.389 4.320 0.000 0.000 0.200 363 K C 0.410 177.053 176.600 0.071 0.000 1.022 363 K CA 0.233 56.636 56.287 0.193 0.000 1.125 363 K CB 0.892 33.440 32.500 0.081 0.000 0.855 363 K HN 0.523 nan 8.250 nan 0.000 0.524 364 T N -0.912 113.454 114.554 -0.313 0.000 2.889 364 T HA 0.195 4.545 4.350 0.000 0.000 0.315 364 T C 0.308 174.324 174.700 -1.140 0.000 1.291 364 T CA -0.768 60.863 62.100 -0.781 0.000 1.028 364 T CB 0.843 69.516 68.868 -0.324 0.000 1.235 364 T HN 0.191 nan 8.240 nan 0.000 0.491 365 Y N 3.740 123.256 120.300 -1.307 0.000 2.352 365 Y HA 0.379 4.929 4.550 -0.000 0.000 0.292 365 Y C 0.554 176.247 175.900 -0.344 0.000 1.136 365 Y CA 0.361 58.092 58.100 -0.614 0.000 1.227 365 Y CB -0.582 37.729 38.460 -0.247 0.000 0.991 365 Y HN 0.437 nan 8.280 nan 0.000 0.545 366 L N 3.026 123.715 121.223 -0.891 0.000 2.499 366 L HA 0.039 4.379 4.340 0.000 0.000 0.273 366 L C -0.293 176.149 176.870 -0.714 0.000 1.195 366 L CA 0.360 54.705 54.840 -0.825 0.000 0.882 366 L CB -0.035 41.636 42.059 -0.646 0.000 1.133 366 L HN 0.377 nan 8.230 nan 0.000 0.483 367 N N 2.554 120.685 118.700 -0.949 0.000 2.500 367 N HA 0.306 5.046 4.740 0.000 0.000 0.291 367 N C -0.687 174.296 175.510 -0.879 0.000 1.092 367 N CA -0.489 52.155 53.050 -0.677 0.000 0.890 367 N CB 0.964 39.270 38.487 -0.301 0.000 1.466 367 N HN 0.285 nan 8.380 nan 0.000 0.507 368 F N -0.033 119.885 119.950 -0.052 0.000 2.683 368 F HA 0.375 4.902 4.527 0.000 0.000 0.306 368 F C 0.468 176.249 175.800 -0.032 0.000 1.102 368 F CA -0.629 57.344 58.000 -0.044 0.000 1.244 368 F CB 0.229 39.197 39.000 -0.053 0.000 1.029 368 F HN 0.240 nan 8.300 nan 0.000 0.545 369 D N 1.392 121.814 120.400 0.036 0.000 2.382 369 D HA 0.073 4.713 4.640 0.000 0.000 0.240 369 D C 0.864 177.168 176.300 0.007 0.000 1.146 369 D CA 0.336 54.352 54.000 0.026 0.000 0.897 369 D CB 1.225 42.029 40.800 0.006 0.000 1.197 369 D HN 0.286 nan 8.370 nan 0.000 0.432 370 K N 0.074 120.470 120.400 -0.006 0.000 2.373 370 K HA 0.205 4.525 4.320 0.000 0.000 0.200 370 K C 0.224 176.770 176.600 -0.090 0.000 1.054 370 K CA -0.248 56.018 56.287 -0.034 0.000 1.065 370 K CB 1.117 33.603 32.500 -0.023 0.000 0.886 370 K HN 0.308 nan 8.250 nan 0.000 0.546 371 A N 1.922 124.679 122.820 -0.104 0.000 2.362 371 A HA 0.437 4.757 4.320 0.000 0.000 0.276 371 A C -0.214 177.156 177.584 -0.357 0.000 1.153 371 A CA -0.176 51.704 52.037 -0.263 0.000 0.813 371 A CB 0.383 19.291 19.000 -0.153 0.000 1.081 371 A HN -0.024 nan 8.150 nan 0.000 0.507 372 V N 3.048 122.626 119.914 -0.559 0.000 2.638 372 V HA 0.573 4.693 4.120 0.000 0.000 0.306 372 V C -1.041 174.702 176.094 -0.584 0.000 1.052 372 V CA -0.343 61.728 62.300 -0.382 0.000 0.885 372 V CB 1.505 33.231 31.823 -0.161 0.000 0.999 372 V HN 0.748 nan 8.190 nan 0.000 0.424 373 F N 2.393 122.379 119.950 0.060 0.000 2.532 373 F HA 0.738 5.265 4.527 0.000 0.000 0.321 373 F C 0.187 176.042 175.800 0.092 0.000 1.089 373 F CA -0.888 57.171 58.000 0.098 0.000 0.926 373 F CB 1.764 40.884 39.000 0.201 0.000 1.168 373 F HN 0.437 nan 8.300 nan 0.000 0.459 374 R N 3.844 124.482 120.500 0.231 0.000 2.340 374 R HA 0.651 4.991 4.340 0.000 0.000 0.300 374 R C -0.989 175.389 176.300 0.130 0.000 1.069 374 R CA -0.144 56.039 56.100 0.139 0.000 0.984 374 R CB 0.110 30.457 30.300 0.078 0.000 1.003 374 R HN 0.744 nan 8.270 nan 0.000 0.459 375 I N -0.121 120.499 120.570 0.082 0.000 3.294 375 I HA 0.660 4.830 4.170 0.000 0.000 0.311 375 I C -0.963 175.146 176.117 -0.013 0.000 1.111 375 I CA -1.338 59.970 61.300 0.014 0.000 0.976 375 I CB 2.479 40.543 38.000 0.107 0.000 1.260 375 I HN 0.592 nan 8.210 nan 0.000 0.474 376 N N 1.610 120.290 118.700 -0.033 0.000 2.732 376 N HA 0.340 5.080 4.740 0.000 0.000 0.247 376 N C -0.315 175.150 175.510 -0.075 0.000 1.305 376 N CA -0.664 52.355 53.050 -0.051 0.000 0.762 376 N CB 0.863 39.327 38.487 -0.037 0.000 1.361 376 N HN 0.839 nan 8.380 nan 0.000 0.545 377 I N -0.418 120.049 120.570 -0.172 0.000 3.728 377 I HA 0.156 4.326 4.170 0.000 0.000 0.307 377 I C 0.673 176.706 176.117 -0.141 0.000 1.276 377 I CA -0.044 61.083 61.300 -0.287 0.000 1.285 377 I CB 0.205 37.703 38.000 -0.837 0.000 1.038 377 I HN 0.033 nan 8.210 nan 0.000 0.445 378 V N 1.827 121.683 119.914 -0.096 0.000 2.255 378 V HA -0.085 4.035 4.120 0.000 0.000 0.247 378 V C -0.999 175.084 176.094 -0.018 0.000 1.051 378 V CA 1.346 63.616 62.300 -0.050 0.000 1.018 378 V CB -2.045 29.750 31.823 -0.045 0.000 0.641 378 V HN 0.418 nan 8.190 nan 0.000 0.445 379 P HA 0.067 nan 4.420 nan 0.000 0.267 379 P C 0.121 177.431 177.300 0.018 0.000 1.209 379 P CA 0.278 63.379 63.100 0.002 0.000 0.763 379 P CB 0.258 31.959 31.700 0.000 0.000 0.816 380 D N 2.101 122.510 120.400 0.014 0.000 2.350 380 D HA -0.116 4.524 4.640 0.000 0.000 0.216 380 D C 1.046 177.355 176.300 0.014 0.000 0.968 380 D CA 1.085 55.094 54.000 0.014 0.000 0.894 380 D CB 0.036 40.837 40.800 0.003 0.000 0.909 380 D HN 0.496 nan 8.370 nan 0.000 0.520 381 E N 0.016 120.226 120.200 0.017 0.000 2.358 381 E HA -0.028 4.322 4.350 0.000 0.000 0.195 381 E C 1.330 177.953 176.600 0.039 0.000 1.010 381 E CA 0.510 56.922 56.400 0.020 0.000 0.856 381 E CB 0.107 29.815 29.700 0.014 0.000 0.795 381 E HN 0.173 nan 8.360 nan 0.000 0.504 382 N N -0.953 117.779 118.700 0.055 0.000 2.510 382 N HA 0.060 4.800 4.740 0.000 0.000 0.186 382 N C -0.786 174.824 175.510 0.167 0.000 1.051 382 N CA 0.389 53.501 53.050 0.104 0.000 0.877 382 N CB 0.598 39.132 38.487 0.079 0.000 1.183 382 N HN 0.099 nan 8.380 nan 0.000 0.443 383 Y N 0.340 120.580 120.300 -0.101 0.000 2.424 383 Y HA 0.325 4.875 4.550 0.000 0.000 0.323 383 Y C -1.135 174.663 175.900 -0.170 0.000 1.174 383 Y CA -0.993 56.963 58.100 -0.241 0.000 1.060 383 Y CB 0.957 39.132 38.460 -0.475 0.000 1.314 383 Y HN -0.051 nan 8.280 nan 0.000 0.439 384 T N 2.558 116.891 114.554 -0.368 0.000 2.942 384 T HA 0.461 4.811 4.350 0.000 0.000 0.289 384 T C 1.037 175.561 174.700 -0.293 0.000 1.044 384 T CA -0.723 61.252 62.100 -0.209 0.000 1.023 384 T CB 1.532 70.317 68.868 -0.139 0.000 1.123 384 T HN 0.652 nan 8.240 nan 0.000 0.512 385 I N 0.394 120.901 120.570 -0.105 0.000 2.208 385 I HA -0.165 4.005 4.170 0.000 0.000 0.245 385 I C 2.385 178.451 176.117 -0.085 0.000 1.097 385 I CA 1.373 62.632 61.300 -0.068 0.000 1.363 385 I CB -0.258 37.738 38.000 -0.007 0.000 1.051 385 I HN 0.594 nan 8.210 nan 0.000 0.413 386 K N 0.408 120.765 120.400 -0.072 0.000 2.025 386 K HA -0.100 4.220 4.320 0.000 0.000 0.207 386 K C 1.224 177.788 176.600 -0.060 0.000 1.049 386 K CA 1.331 57.598 56.287 -0.034 0.000 0.933 386 K CB -0.089 32.398 32.500 -0.022 0.000 0.714 386 K HN 0.242 nan 8.250 nan 0.000 0.438 387 D N -1.116 119.198 120.400 -0.144 0.000 2.469 387 D HA 0.180 4.820 4.640 0.000 0.000 0.213 387 D C 0.813 176.948 176.300 -0.275 0.000 1.135 387 D CA 0.665 54.584 54.000 -0.136 0.000 0.834 387 D CB 0.891 41.643 40.800 -0.080 0.000 1.009 387 D HN 0.217 nan 8.370 nan 0.000 0.507 388 G N 1.641 110.062 108.800 -0.631 0.000 2.566 388 G HA2 -0.378 3.582 3.960 0.000 0.000 0.280 388 G HA3 -0.378 3.582 3.960 0.000 0.000 0.280 388 G C 0.650 175.067 174.900 -0.804 0.000 1.225 388 G CA 0.161 44.528 45.100 -1.222 0.000 0.966 388 G HN 0.208 nan 8.290 nan 0.000 0.560 389 F N 1.704 121.528 119.950 -0.210 0.000 2.558 389 F HA 0.166 4.693 4.527 0.000 0.000 0.298 389 F C 1.950 177.766 175.800 0.025 0.000 1.119 389 F CA 0.986 59.015 58.000 0.049 0.000 1.451 389 F CB 0.003 39.150 39.000 0.245 0.000 1.091 389 F HN 0.146 nan 8.300 nan 0.000 0.563 390 N N 2.285 121.080 118.700 0.158 0.000 3.303 390 N HA 0.163 4.903 4.740 0.000 0.000 0.304 390 N C -0.245 175.291 175.510 0.043 0.000 1.302 390 N CA 0.118 53.240 53.050 0.120 0.000 1.213 390 N CB -0.178 38.391 38.487 0.137 0.000 1.481 390 N HN 0.197 nan 8.380 nan 0.000 0.546 391 L N -0.320 120.926 121.223 0.039 0.000 2.472 391 L HA 0.256 4.596 4.340 0.000 0.000 0.260 391 L C 1.154 178.028 176.870 0.007 0.000 1.209 391 L CA -0.465 54.379 54.840 0.006 0.000 0.817 391 L CB 0.350 42.414 42.059 0.009 0.000 1.106 391 L HN -0.046 nan 8.230 nan 0.000 0.479 395 N N 1.123 119.825 118.700 0.005 0.000 3.167 395 N HA 0.189 4.929 4.740 0.000 0.000 0.318 395 N C 0.588 176.103 175.510 0.008 0.000 1.268 395 N CA 0.276 53.326 53.050 -0.000 0.000 1.197 395 N CB -0.560 37.924 38.487 -0.005 0.000 1.464 395 N HN 0.536 nan 8.380 nan 0.000 0.555 396 L N -0.774 120.460 121.223 0.019 0.000 2.607 396 L HA 0.060 4.400 4.340 0.000 0.000 0.228 396 L C 1.629 178.518 176.870 0.032 0.000 1.123 396 L CA 0.260 55.124 54.840 0.041 0.000 0.890 396 L CB 0.035 42.135 42.059 0.068 0.000 1.103 396 L HN 0.251 nan 8.230 nan 0.000 0.468 397 S N -1.815 113.884 115.700 -0.001 0.000 2.575 397 S HA 0.026 4.496 4.470 0.000 0.000 0.215 397 S C 0.881 175.430 174.600 -0.086 0.000 0.966 397 S CA -0.151 58.033 58.200 -0.026 0.000 0.911 397 S CB -0.405 62.781 63.200 -0.024 0.000 0.780 397 S HN 0.362 nan 8.310 nan 0.000 0.514 398 T N -0.040 114.461 114.554 -0.089 0.000 2.855 398 T HA 0.528 4.878 4.350 0.000 0.000 0.281 398 T C -0.186 174.410 174.700 -0.173 0.000 1.007 398 T CA -0.693 61.321 62.100 -0.143 0.000 1.009 398 T CB 0.863 69.677 68.868 -0.090 0.000 0.983 398 T HN 0.073 nan 8.240 nan 0.000 0.455 399 N N 0.743 119.262 118.700 -0.303 0.000 2.708 399 N HA -0.209 4.531 4.740 0.000 0.000 0.249 399 N C -0.259 175.179 175.510 -0.120 0.000 1.097 399 N CA 1.119 54.016 53.050 -0.255 0.000 0.710 399 N CB -2.050 36.400 38.487 -0.061 0.000 1.032 399 N HN 0.875 nan 8.380 nan 0.000 0.551 400 F N -2.261 117.703 119.950 0.022 0.000 3.090 400 F HA -0.290 4.238 4.527 0.000 0.000 0.282 400 F C 1.282 177.093 175.800 0.019 0.000 0.923 400 F CA 0.294 58.312 58.000 0.030 0.000 0.977 400 F CB -2.095 36.921 39.000 0.027 0.000 0.954 400 F HN 0.239 nan 8.300 nan 0.000 0.695 401 N N 0.648 119.409 118.700 0.103 0.000 2.289 401 N HA -0.094 4.646 4.740 0.000 0.000 0.184 401 N C 2.169 177.735 175.510 0.094 0.000 1.016 401 N CA 1.219 54.313 53.050 0.073 0.000 0.872 401 N CB -0.317 38.191 38.487 0.035 0.000 0.973 401 N HN 0.633 nan 8.380 nan 0.000 0.433 402 G N 0.625 109.508 108.800 0.140 0.000 2.448 402 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 402 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 402 G C 1.387 176.414 174.900 0.211 0.000 1.127 402 G CA 0.389 45.612 45.100 0.205 0.000 0.766 402 G HN 0.394 nan 8.290 nan 0.000 0.552 403 Q N -0.295 119.589 119.800 0.139 0.000 2.392 403 Q HA 0.074 4.414 4.340 0.000 0.000 0.203 403 Q C 0.541 176.357 176.000 -0.307 0.000 0.917 403 Q CA -0.438 55.327 55.803 -0.063 0.000 0.939 403 Q CB 0.224 28.983 28.738 0.034 0.000 1.063 403 Q HN 0.291 nan 8.270 nan 0.000 0.516 404 N N 1.439 120.051 118.700 -0.146 0.000 2.442 404 N HA -0.037 4.703 4.740 0.000 0.000 0.265 404 N C 0.706 176.030 175.510 -0.309 0.000 1.138 404 N CA 0.412 53.344 53.050 -0.196 0.000 0.956 404 N CB 1.289 39.742 38.487 -0.056 0.000 1.067 404 N HN 0.117 nan 8.380 nan 0.000 0.474 405 T N 0.454 114.706 114.554 -0.503 0.000 3.113 405 T HA 0.023 4.373 4.350 0.000 0.000 0.263 405 T C 0.974 175.566 174.700 -0.181 0.000 1.143 405 T CA 0.739 62.505 62.100 -0.556 0.000 1.090 405 T CB 0.160 68.466 68.868 -0.938 0.000 0.922 405 T HN 0.525 nan 8.240 nan 0.000 0.521 406 E N 1.106 121.239 120.200 -0.110 0.000 2.079 406 E HA 0.185 4.535 4.350 0.000 0.000 0.191 406 E C 2.248 178.844 176.600 -0.006 0.000 0.961 406 E CA 0.411 56.791 56.400 -0.032 0.000 0.823 406 E CB -0.112 29.574 29.700 -0.024 0.000 0.789 406 E HN 0.479 nan 8.360 nan 0.000 0.459 407 I N 1.748 122.311 120.570 -0.011 0.000 2.179 407 I HA -0.201 3.969 4.170 0.000 0.000 0.242 407 I C 1.567 177.703 176.117 0.031 0.000 1.088 407 I CA 0.966 62.272 61.300 0.010 0.000 1.357 407 I CB -0.142 37.864 38.000 0.009 0.000 1.051 407 I HN -0.023 nan 8.210 nan 0.000 0.409 408 N N 0.357 119.089 118.700 0.053 0.000 2.546 408 N HA 0.010 4.750 4.740 0.000 0.000 0.286 408 N C 1.384 176.975 175.510 0.135 0.000 1.259 408 N CA 0.207 53.316 53.050 0.098 0.000 0.939 408 N CB -0.020 38.562 38.487 0.157 0.000 1.243 408 N HN 0.179 nan 8.380 nan 0.000 0.511 409 S N 0.081 115.832 115.700 0.084 0.000 2.419 409 S HA -0.254 4.216 4.470 0.000 0.000 0.235 409 S C 1.856 176.488 174.600 0.054 0.000 1.019 409 S CA 0.890 59.142 58.200 0.087 0.000 0.982 409 S CB -0.276 62.955 63.200 0.052 0.000 0.789 409 S HN 0.652 nan 8.310 nan 0.000 0.490 410 R N 1.644 122.152 120.500 0.013 0.000 2.152 410 R HA 0.089 4.429 4.340 0.000 0.000 0.232 410 R C 1.697 177.941 176.300 -0.095 0.000 1.117 410 R CA 1.513 57.601 56.100 -0.019 0.000 0.981 410 R CB -0.677 29.615 30.300 -0.013 0.000 0.870 410 R HN 0.345 nan 8.270 nan 0.000 0.451 411 N N -0.229 118.340 118.700 -0.218 0.000 2.467 411 N HA 0.038 4.778 4.740 0.000 0.000 0.184 411 N C -0.896 174.050 175.510 -0.940 0.000 1.106 411 N CA 0.548 53.266 53.050 -0.553 0.000 0.892 411 N CB 0.361 38.431 38.487 -0.694 0.000 0.969 411 N HN 0.130 nan 8.380 nan 0.000 0.454 412 F N 0.100 119.976 119.950 -0.125 0.000 2.577 412 F HA 0.272 4.800 4.527 0.000 0.000 0.344 412 F C -0.120 175.733 175.800 0.089 0.000 1.145 412 F CA -0.787 57.138 58.000 -0.125 0.000 0.996 412 F CB 1.485 40.136 39.000 -0.582 0.000 1.248 412 F HN -0.390 nan 8.300 nan 0.000 0.447 413 T N 2.806 117.543 114.554 0.306 0.000 2.743 413 T HA 0.345 4.695 4.350 0.000 0.000 0.292 413 T C 0.033 174.923 174.700 0.317 0.000 0.972 413 T CA -0.642 61.616 62.100 0.264 0.000 0.967 413 T CB 0.756 69.700 68.868 0.126 0.000 0.926 413 T HN 0.503 nan 8.240 nan 0.000 0.459 414 R N 3.745 124.412 120.500 0.279 0.000 2.537 414 R HA 0.311 4.651 4.340 0.000 0.000 0.280 414 R C -0.051 176.214 176.300 -0.059 0.000 1.058 414 R CA -0.174 55.914 56.100 -0.020 0.000 1.057 414 R CB 0.117 30.392 30.300 -0.042 0.000 0.973 414 R HN 0.577 nan 8.270 nan 0.000 0.438 415 L N 0.000 121.134 121.223 -0.148 0.000 2.949 415 L HA 0.000 4.340 4.340 0.000 0.000 0.249 415 L CA 0.000 54.789 54.840 -0.084 0.000 0.813 415 L CB 0.000 42.005 42.059 -0.090 0.000 0.961 415 L HN 0.000 nan 8.230 nan 0.000 0.502