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 2r9g_1_G DATA FIRST_RESID 238 DATA SEQUENCE DAHYDVISAF QKSIRGSDVD AALHYLARLV EAGDLASICR RLMVIGYEDI DATA SEQUENCE GLGNPAAAAR TVNAVLAAEK LGLPEARIPL ADVVVDLCLS PKSNSAYMAL DATA SEQUENCE DAALADIREG KAGDVPDHLR DSHYXXXXXX XRGVGYQYPH HFDQAWVNQQ DATA SEQUENCE YLPDKLKNAQ YYQPKDTGKY EQALGQQYYR IKEWKE 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 238 D HA 0.000 nan 4.640 nan 0.000 0.175 238 D C 0.000 176.241 176.300 -0.099 0.000 2.045 238 D CA 0.000 53.974 54.000 -0.043 0.000 0.868 238 D CB 0.000 40.800 40.800 -0.001 0.000 0.688 239 A N 2.003 124.700 122.820 -0.205 0.000 2.425 239 A HA 0.218 4.538 4.320 -0.000 0.000 0.242 239 A C 1.215 178.582 177.584 -0.362 0.000 1.077 239 A CA 0.435 52.239 52.037 -0.387 0.000 0.781 239 A CB 0.344 18.841 19.000 -0.838 0.000 1.020 239 A HN 0.801 nan 8.150 nan 0.000 0.494 240 H N 1.051 119.903 119.070 -0.365 0.000 2.353 240 H HA -0.242 4.314 4.556 -0.000 0.000 0.300 240 H C 1.372 176.623 175.328 -0.129 0.000 1.090 240 H CA 2.916 58.854 56.048 -0.182 0.000 1.327 240 H CB -0.480 29.235 29.762 -0.078 0.000 1.383 240 H HN 0.858 nan 8.280 nan 0.000 0.508 241 Y N -1.421 118.715 120.300 -0.273 0.000 2.439 241 Y HA 0.066 4.616 4.550 -0.000 0.000 0.292 241 Y C 1.526 177.315 175.900 -0.185 0.000 1.130 241 Y CA 0.574 58.494 58.100 -0.299 0.000 1.254 241 Y CB -0.309 38.071 38.460 -0.132 0.000 1.000 241 Y HN 0.123 nan 8.280 nan 0.000 0.554 242 D N 0.755 121.040 120.400 -0.192 0.000 2.137 242 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 242 D C 2.340 178.555 176.300 -0.141 0.000 0.970 242 D CA 1.291 55.231 54.000 -0.099 0.000 0.837 242 D CB -0.220 40.508 40.800 -0.120 0.000 0.981 242 D HN 0.339 nan 8.370 nan 0.000 0.475 243 V N 1.566 121.391 119.914 -0.148 0.000 2.358 243 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 243 V C 2.476 178.496 176.094 -0.123 0.000 1.047 243 V CA 0.869 63.101 62.300 -0.114 0.000 1.035 243 V CB -0.187 31.618 31.823 -0.029 0.000 0.658 243 V HN 0.182 nan 8.190 nan 0.000 0.452 244 I N 0.249 120.738 120.570 -0.135 0.000 2.163 244 I HA -0.227 3.943 4.170 -0.000 0.000 0.243 244 I C 2.716 178.825 176.117 -0.013 0.000 1.085 244 I CA 2.074 63.334 61.300 -0.066 0.000 1.347 244 I CB -1.111 36.773 38.000 -0.193 0.000 1.044 244 I HN 0.391 nan 8.210 nan 0.000 0.408 245 S N 0.364 116.025 115.700 -0.065 0.000 2.368 245 S HA -0.124 4.346 4.470 -0.000 0.000 0.225 245 S C 2.188 176.714 174.600 -0.123 0.000 1.030 245 S CA 1.477 59.640 58.200 -0.063 0.000 0.999 245 S CB -0.104 63.073 63.200 -0.038 0.000 0.844 245 S HN 0.488 nan 8.310 nan 0.000 0.459 246 A N 0.530 123.194 122.820 -0.260 0.000 1.930 246 A HA 0.048 4.368 4.320 -0.000 0.000 0.217 246 A C 1.908 179.267 177.584 -0.376 0.000 1.175 246 A CA 1.347 53.076 52.037 -0.513 0.000 0.627 246 A CB -0.978 17.319 19.000 -1.172 0.000 0.815 246 A HN 0.619 nan 8.150 nan 0.000 0.443 247 F N 0.867 120.606 119.950 -0.352 0.000 2.065 247 F HA -0.263 4.264 4.527 -0.000 0.000 0.298 247 F C 2.467 178.242 175.800 -0.042 0.000 1.112 247 F CA 2.279 60.237 58.000 -0.070 0.000 1.212 247 F CB -0.838 38.148 39.000 -0.023 0.000 0.975 247 F HN 0.429 nan 8.300 nan 0.000 0.476 248 Q N 0.344 120.063 119.800 -0.134 0.000 2.020 248 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 248 Q C 2.223 178.124 176.000 -0.166 0.000 0.982 248 Q CA 2.270 57.944 55.803 -0.216 0.000 0.838 248 Q CB -0.221 28.449 28.738 -0.112 0.000 0.899 248 Q HN 0.429 nan 8.270 nan 0.000 0.423 249 K N -0.146 120.189 120.400 -0.108 0.000 2.063 249 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 249 K C 2.306 178.877 176.600 -0.050 0.000 1.048 249 K CA 1.615 57.859 56.287 -0.072 0.000 0.928 249 K CB -0.083 32.381 32.500 -0.060 0.000 0.713 249 K HN 0.126 nan 8.250 nan 0.000 0.442 250 S N 1.059 116.743 115.700 -0.027 0.000 2.368 250 S HA -0.084 4.386 4.470 -0.000 0.000 0.225 250 S C 1.963 176.546 174.600 -0.029 0.000 1.030 250 S CA 1.038 59.259 58.200 0.035 0.000 0.999 250 S CB -0.213 63.100 63.200 0.188 0.000 0.844 250 S HN 0.203 nan 8.310 nan 0.000 0.459 251 I N 1.141 121.634 120.570 -0.129 0.000 2.202 251 I HA -0.151 4.019 4.170 -0.000 0.000 0.242 251 I C 2.751 178.800 176.117 -0.114 0.000 1.091 251 I CA 1.081 62.282 61.300 -0.166 0.000 1.368 251 I CB -0.366 37.439 38.000 -0.325 0.000 1.058 251 I HN 0.213 nan 8.210 nan 0.000 0.410 252 R N 1.292 121.723 120.500 -0.114 0.000 2.117 252 R HA -0.164 4.176 4.340 -0.000 0.000 0.243 252 R C 1.925 178.199 176.300 -0.043 0.000 1.143 252 R CA 1.745 57.800 56.100 -0.075 0.000 0.968 252 R CB -0.386 29.873 30.300 -0.070 0.000 0.863 252 R HN 0.426 nan 8.270 nan 0.000 0.444 253 G N -1.245 107.535 108.800 -0.034 0.000 3.141 253 G HA2 0.019 3.979 3.960 -0.000 0.000 0.218 253 G HA3 0.019 3.979 3.960 -0.000 0.000 0.218 253 G C 0.069 174.964 174.900 -0.007 0.000 1.170 253 G CA 0.361 45.453 45.100 -0.013 0.000 0.769 253 G HN 0.282 nan 8.290 nan 0.000 0.546 254 S N -0.159 115.530 115.700 -0.018 0.000 3.635 254 S HA -0.173 4.297 4.470 -0.000 0.000 0.328 254 S C -0.189 174.411 174.600 0.001 0.000 1.135 254 S CA 0.789 58.981 58.200 -0.013 0.000 0.942 254 S CB -1.221 61.973 63.200 -0.010 0.000 0.930 254 S HN 0.568 nan 8.310 nan 0.000 0.512 255 D N 0.950 121.357 120.400 0.013 0.000 2.473 255 D HA 0.477 5.117 4.640 -0.000 0.000 0.226 255 D C 1.103 177.428 176.300 0.042 0.000 1.089 255 D CA -0.376 53.643 54.000 0.031 0.000 0.883 255 D CB 1.159 41.989 40.800 0.051 0.000 1.029 255 D HN 0.066 nan 8.370 nan 0.000 0.517 256 V N 3.524 123.456 119.914 0.029 0.000 2.255 256 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 256 V C 1.836 177.963 176.094 0.055 0.000 1.051 256 V CA 1.614 63.936 62.300 0.036 0.000 1.018 256 V CB -0.195 31.642 31.823 0.023 0.000 0.641 256 V HN 0.542 nan 8.190 nan 0.000 0.445 257 D N 0.318 120.743 120.400 0.041 0.000 2.144 257 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 257 D C 2.192 178.521 176.300 0.049 0.000 0.984 257 D CA 1.672 55.693 54.000 0.034 0.000 0.834 257 D CB -0.143 40.662 40.800 0.009 0.000 0.955 257 D HN 0.481 nan 8.370 nan 0.000 0.465 258 A N 1.260 124.120 122.820 0.067 0.000 1.897 258 A HA 0.066 4.386 4.320 -0.000 0.000 0.215 258 A C 2.356 180.081 177.584 0.235 0.000 1.181 258 A CA 1.737 53.834 52.037 0.101 0.000 0.620 258 A CB -0.544 18.556 19.000 0.166 0.000 0.821 258 A HN 0.220 nan 8.150 nan 0.000 0.443 259 A N -0.144 122.824 122.820 0.246 0.000 1.902 259 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 259 A C 2.146 179.949 177.584 0.365 0.000 1.181 259 A CA 1.519 53.756 52.037 0.333 0.000 0.623 259 A CB -0.589 18.497 19.000 0.143 0.000 0.818 259 A HN 0.467 nan 8.150 nan 0.000 0.443 260 L N -1.542 119.802 121.223 0.201 0.000 2.093 260 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 260 L C 2.606 179.514 176.870 0.064 0.000 1.085 260 L CA 1.613 56.532 54.840 0.133 0.000 0.755 260 L CB -0.626 41.482 42.059 0.081 0.000 0.904 260 L HN 0.711 nan 8.230 nan 0.000 0.435 261 H N -0.550 118.483 119.070 -0.061 0.000 2.321 261 H HA -0.230 4.326 4.556 -0.000 0.000 0.300 261 H C 2.044 177.247 175.328 -0.207 0.000 1.087 261 H CA 2.039 57.969 56.048 -0.197 0.000 1.319 261 H CB -0.228 29.314 29.762 -0.367 0.000 1.379 261 H HN 0.213 nan 8.280 nan 0.000 0.501 262 Y N -0.446 119.782 120.300 -0.119 0.000 2.293 262 Y HA -0.085 4.465 4.550 -0.000 0.000 0.291 262 Y C 2.464 178.183 175.900 -0.302 0.000 1.137 262 Y CA 0.920 58.913 58.100 -0.178 0.000 1.202 262 Y CB -0.648 37.886 38.460 0.124 0.000 0.990 262 Y HN 0.290 nan 8.280 nan 0.000 0.537 263 L N 0.389 121.538 121.223 -0.123 0.000 2.012 263 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 263 L C 2.365 179.092 176.870 -0.238 0.000 1.073 263 L CA 2.063 56.690 54.840 -0.354 0.000 0.748 263 L CB -1.187 40.825 42.059 -0.079 0.000 0.891 263 L HN 0.129 nan 8.230 nan 0.000 0.431 264 A N -0.390 122.326 122.820 -0.173 0.000 1.908 264 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 264 A C 2.393 179.873 177.584 -0.174 0.000 1.181 264 A CA 1.804 53.751 52.037 -0.150 0.000 0.627 264 A CB -0.572 18.357 19.000 -0.119 0.000 0.818 264 A HN 0.527 nan 8.150 nan 0.000 0.445 265 R N -0.618 119.732 120.500 -0.250 0.000 2.091 265 R HA -0.106 4.233 4.340 -0.000 0.000 0.238 265 R C 2.065 178.286 176.300 -0.131 0.000 1.136 265 R CA 1.596 57.581 56.100 -0.191 0.000 0.959 265 R CB -0.598 29.576 30.300 -0.209 0.000 0.856 265 R HN 0.525 nan 8.270 nan 0.000 0.437 266 L N 0.142 121.265 121.223 -0.166 0.000 2.093 266 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 266 L C 2.449 179.247 176.870 -0.121 0.000 1.085 266 L CA 0.767 55.518 54.840 -0.148 0.000 0.755 266 L CB -0.379 41.524 42.059 -0.260 0.000 0.904 266 L HN 0.015 nan 8.230 nan 0.000 0.435 267 V N -0.411 119.424 119.914 -0.132 0.000 2.343 267 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 267 V C 2.568 178.620 176.094 -0.070 0.000 1.051 267 V CA 1.602 63.847 62.300 -0.092 0.000 1.036 267 V CB -0.409 31.363 31.823 -0.084 0.000 0.654 267 V HN 0.416 nan 8.190 nan 0.000 0.451 268 E N 0.149 120.305 120.200 -0.073 0.000 2.110 268 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 268 E C 2.290 178.861 176.600 -0.049 0.000 0.988 268 E CA 1.488 57.854 56.400 -0.056 0.000 0.804 268 E CB -0.357 29.309 29.700 -0.057 0.000 0.745 268 E HN 0.581 nan 8.360 nan 0.000 0.458 269 A N -0.197 122.591 122.820 -0.052 0.000 2.066 269 A HA 0.110 4.430 4.320 -0.000 0.000 0.218 269 A C 1.809 179.363 177.584 -0.050 0.000 1.157 269 A CA 1.460 53.469 52.037 -0.046 0.000 0.670 269 A CB -0.305 18.672 19.000 -0.039 0.000 0.804 269 A HN 0.317 nan 8.150 nan 0.000 0.453 270 G N -0.715 108.055 108.800 -0.051 0.000 2.136 270 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.242 270 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.242 270 G C -0.079 174.792 174.900 -0.047 0.000 0.989 270 G CA 0.390 45.462 45.100 -0.046 0.000 0.682 270 G HN 0.537 nan 8.290 nan 0.000 0.522 271 D N 0.384 120.752 120.400 -0.052 0.000 2.468 271 D HA 0.394 5.034 4.640 -0.000 0.000 0.218 271 D C 1.576 177.857 176.300 -0.031 0.000 1.155 271 D CA -0.600 53.371 54.000 -0.048 0.000 0.924 271 D CB 0.575 41.333 40.800 -0.070 0.000 1.029 271 D HN 0.120 nan 8.370 nan 0.000 0.515 272 L N 4.280 125.487 121.223 -0.027 0.000 2.093 272 L HA 0.027 4.367 4.340 -0.000 0.000 0.208 272 L C 1.982 178.850 176.870 -0.002 0.000 1.085 272 L CA 1.884 56.713 54.840 -0.019 0.000 0.755 272 L CB -0.516 41.533 42.059 -0.015 0.000 0.904 272 L HN 0.354 nan 8.230 nan 0.000 0.435 273 A N -1.518 121.303 122.820 0.002 0.000 1.969 273 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 273 A C 2.370 179.974 177.584 0.035 0.000 1.169 273 A CA 1.809 53.856 52.037 0.016 0.000 0.635 273 A CB -0.776 18.230 19.000 0.010 0.000 0.810 273 A HN 0.518 nan 8.150 nan 0.000 0.445 274 S N -0.315 115.410 115.700 0.043 0.000 2.406 274 S HA -0.016 4.454 4.470 -0.000 0.000 0.228 274 S C 1.738 176.385 174.600 0.078 0.000 1.020 274 S CA 1.133 59.386 58.200 0.087 0.000 0.965 274 S CB -0.406 62.895 63.200 0.169 0.000 0.798 274 S HN 0.568 nan 8.310 nan 0.000 0.488 275 I N 0.900 121.490 120.570 0.033 0.000 2.202 275 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 275 I C 2.301 178.476 176.117 0.097 0.000 1.091 275 I CA 0.788 62.099 61.300 0.018 0.000 1.368 275 I CB -0.569 37.392 38.000 -0.064 0.000 1.058 275 I HN 0.339 nan 8.210 nan 0.000 0.410 276 C N 0.590 119.929 119.300 0.065 0.000 2.432 276 C HA -0.126 4.334 4.460 -0.000 0.000 0.277 276 C C 2.938 177.976 174.990 0.079 0.000 1.249 276 C CA 0.678 59.737 59.018 0.069 0.000 1.725 276 C CB -1.206 26.561 27.740 0.045 0.000 2.028 276 C HN 0.407 nan 8.230 nan 0.000 0.477 277 R N 0.417 120.961 120.500 0.073 0.000 2.094 277 R HA -0.183 4.157 4.340 -0.000 0.000 0.239 277 R C 2.424 178.773 176.300 0.083 0.000 1.137 277 R CA 1.901 58.043 56.100 0.071 0.000 0.943 277 R CB -0.386 29.953 30.300 0.064 0.000 0.850 277 R HN 0.421 nan 8.270 nan 0.000 0.433 278 R N 0.831 121.398 120.500 0.112 0.000 2.075 278 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 278 R C 2.228 178.598 176.300 0.116 0.000 1.126 278 R CA 1.067 57.244 56.100 0.128 0.000 0.963 278 R CB -0.417 30.011 30.300 0.212 0.000 0.858 278 R HN 0.192 nan 8.270 nan 0.000 0.435 279 L N -0.274 121.048 121.223 0.164 0.000 2.042 279 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 279 L C 2.386 179.274 176.870 0.029 0.000 1.076 279 L CA 1.682 56.580 54.840 0.097 0.000 0.749 279 L CB -0.260 41.882 42.059 0.137 0.000 0.893 279 L HN 0.381 nan 8.230 nan 0.000 0.432 280 M N -1.410 118.230 119.600 0.068 0.000 2.117 280 M HA -0.203 4.277 4.480 -0.000 0.000 0.262 280 M C 2.233 178.628 176.300 0.158 0.000 1.065 280 M CA 1.381 56.752 55.300 0.118 0.000 1.114 280 M CB -0.325 32.369 32.600 0.157 0.000 1.361 280 M HN 0.087 nan 8.290 nan 0.000 0.408 281 V N 0.836 120.801 119.914 0.084 0.000 2.287 281 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 281 V C 2.182 178.259 176.094 -0.027 0.000 1.053 281 V CA 1.881 64.201 62.300 0.032 0.000 1.027 281 V CB -0.587 31.232 31.823 -0.007 0.000 0.646 281 V HN 0.415 nan 8.190 nan 0.000 0.447 282 I N 0.710 121.243 120.570 -0.062 0.000 2.179 282 I HA -0.172 3.998 4.170 -0.000 0.000 0.242 282 I C 2.663 178.703 176.117 -0.128 0.000 1.088 282 I CA 1.802 63.027 61.300 -0.126 0.000 1.357 282 I CB -1.071 36.814 38.000 -0.191 0.000 1.051 282 I HN 0.391 nan 8.210 nan 0.000 0.409 283 G N -0.017 108.697 108.800 -0.144 0.000 2.469 283 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 283 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 283 G C 1.481 176.220 174.900 -0.269 0.000 1.150 283 G CA 1.003 45.956 45.100 -0.245 0.000 0.763 283 G HN 0.299 nan 8.290 nan 0.000 0.561 284 Y N 0.075 120.326 120.300 -0.082 0.000 2.347 284 Y HA 0.148 4.698 4.550 -0.000 0.000 0.294 284 Y C 2.674 178.513 175.900 -0.101 0.000 1.117 284 Y CA 1.019 59.074 58.100 -0.076 0.000 1.184 284 Y CB -0.152 38.270 38.460 -0.064 0.000 1.047 284 Y HN 0.322 nan 8.280 nan 0.000 0.546 285 E N 0.123 120.306 120.200 -0.030 0.000 2.028 285 E HA -0.184 4.166 4.350 -0.000 0.000 0.190 285 E C 1.041 177.558 176.600 -0.138 0.000 0.984 285 E CA 1.645 57.904 56.400 -0.235 0.000 0.800 285 E CB 0.043 29.460 29.700 -0.471 0.000 0.758 285 E HN 0.373 nan 8.360 nan 0.000 0.448 286 D N -0.601 119.731 120.400 -0.114 0.000 2.338 286 D HA 0.032 4.672 4.640 -0.000 0.000 0.208 286 D C 1.774 178.044 176.300 -0.049 0.000 0.997 286 D CA 0.353 54.308 54.000 -0.075 0.000 0.880 286 D CB 0.412 41.154 40.800 -0.097 0.000 0.980 286 D HN 0.210 nan 8.370 nan 0.000 0.509 287 I N 0.463 120.992 120.570 -0.069 0.000 2.685 287 I HA 0.121 4.291 4.170 -0.000 0.000 0.251 287 I C 1.956 178.050 176.117 -0.039 0.000 1.102 287 I CA 0.839 62.099 61.300 -0.066 0.000 1.442 287 I CB -0.558 37.377 38.000 -0.109 0.000 1.194 287 I HN 0.046 nan 8.210 nan 0.000 0.448 288 G N 1.295 110.069 108.800 -0.042 0.000 2.698 288 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.337 288 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.337 288 G C 1.083 175.991 174.900 0.014 0.000 1.286 288 G CA 0.911 46.025 45.100 0.024 0.000 1.000 288 G HN 0.344 nan 8.290 nan 0.000 0.547 289 L N 2.354 123.617 121.223 0.066 0.000 2.465 289 L HA 0.165 4.505 4.340 -0.000 0.000 0.224 289 L C 3.102 180.032 176.870 0.100 0.000 1.145 289 L CA 0.966 55.866 54.840 0.099 0.000 0.834 289 L CB -0.684 41.472 42.059 0.161 0.000 0.944 289 L HN 0.645 nan 8.230 nan 0.000 0.451 290 G N -0.063 108.769 108.800 0.053 0.000 2.432 290 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 290 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 290 G C 0.695 175.601 174.900 0.009 0.000 1.135 290 G CA 0.551 45.675 45.100 0.040 0.000 0.767 290 G HN 0.367 nan 8.290 nan 0.000 0.550 291 N N -0.949 117.722 118.700 -0.049 0.000 2.976 291 N HA 0.226 4.966 4.740 -0.000 0.000 0.220 291 N C -2.386 173.018 175.510 -0.177 0.000 1.428 291 N CA -1.176 51.812 53.050 -0.104 0.000 0.748 291 N CB 1.452 39.891 38.487 -0.079 0.000 1.484 291 N HN -0.191 nan 8.380 nan 0.000 0.578 292 P HA -0.033 nan 4.420 nan 0.000 0.218 292 P C 1.043 178.209 177.300 -0.223 0.000 1.148 292 P CA 1.041 63.982 63.100 -0.265 0.000 0.822 292 P CB 0.405 31.851 31.700 -0.424 0.000 0.784 293 A N 0.067 122.753 122.820 -0.223 0.000 1.929 293 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 293 A C 2.317 179.822 177.584 -0.133 0.000 1.176 293 A CA 1.773 53.720 52.037 -0.149 0.000 0.628 293 A CB -1.497 17.432 19.000 -0.119 0.000 0.816 293 A HN 0.188 nan 8.150 nan 0.000 0.444 294 A N -0.050 122.686 122.820 -0.140 0.000 1.933 294 A HA 0.175 4.495 4.320 -0.000 0.000 0.218 294 A C 2.465 179.929 177.584 -0.200 0.000 1.175 294 A CA 1.971 53.926 52.037 -0.137 0.000 0.628 294 A CB -0.903 18.027 19.000 -0.117 0.000 0.814 294 A HN 0.981 nan 8.150 nan 0.000 0.444 295 A N -0.107 122.546 122.820 -0.279 0.000 1.902 295 A HA 0.180 4.500 4.320 -0.000 0.000 0.217 295 A C 2.496 179.753 177.584 -0.545 0.000 1.181 295 A CA 2.011 53.733 52.037 -0.524 0.000 0.623 295 A CB -0.990 17.631 19.000 -0.630 0.000 0.818 295 A HN 1.043 nan 8.150 nan 0.000 0.443 296 A N -0.393 122.261 122.820 -0.276 0.000 1.969 296 A HA -0.122 4.198 4.320 -0.000 0.000 0.218 296 A C 2.187 179.729 177.584 -0.071 0.000 1.169 296 A CA 1.321 53.303 52.037 -0.092 0.000 0.635 296 A CB -0.434 18.551 19.000 -0.026 0.000 0.810 296 A HN 0.521 nan 8.150 nan 0.000 0.445 297 R N -0.372 120.071 120.500 -0.096 0.000 2.237 297 R HA -0.085 4.255 4.340 -0.000 0.000 0.219 297 R C 2.330 178.597 176.300 -0.056 0.000 1.080 297 R CA 1.515 57.577 56.100 -0.062 0.000 0.995 297 R CB -0.547 29.716 30.300 -0.061 0.000 0.875 297 R HN 0.803 nan 8.270 nan 0.000 0.462 298 T N -1.685 112.813 114.554 -0.094 0.000 2.788 298 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 298 T C 2.012 176.707 174.700 -0.009 0.000 1.044 298 T CA 1.224 63.286 62.100 -0.064 0.000 1.139 298 T CB -0.417 68.384 68.868 -0.111 0.000 0.867 298 T HN -0.039 nan 8.240 nan 0.000 0.454 299 V N 2.757 122.679 119.914 0.013 0.000 2.343 299 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 299 V C 2.636 178.748 176.094 0.029 0.000 1.051 299 V CA 2.125 64.456 62.300 0.053 0.000 1.036 299 V CB -1.135 30.744 31.823 0.094 0.000 0.654 299 V HN 0.469 nan 8.190 nan 0.000 0.451 300 N N 0.956 119.664 118.700 0.014 0.000 2.043 300 N HA -0.158 4.582 4.740 -0.000 0.000 0.193 300 N C 1.854 177.369 175.510 0.008 0.000 1.037 300 N CA 1.781 54.836 53.050 0.009 0.000 0.851 300 N CB -0.580 37.907 38.487 0.000 0.000 1.027 300 N HN 0.478 nan 8.380 nan 0.000 0.422 301 A N 0.202 123.025 122.820 0.005 0.000 1.930 301 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 301 A C 2.352 179.945 177.584 0.016 0.000 1.175 301 A CA 1.090 53.132 52.037 0.008 0.000 0.627 301 A CB -0.723 18.281 19.000 0.006 0.000 0.815 301 A HN 0.126 nan 8.150 nan 0.000 0.443 302 V N 0.132 120.059 119.914 0.021 0.000 2.307 302 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 302 V C 2.560 178.667 176.094 0.021 0.000 1.045 302 V CA 1.886 64.202 62.300 0.027 0.000 1.024 302 V CB -0.699 31.147 31.823 0.038 0.000 0.651 302 V HN 0.583 nan 8.190 nan 0.000 0.449 303 L N -0.003 121.232 121.223 0.020 0.000 2.042 303 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 303 L C 2.744 179.621 176.870 0.011 0.000 1.076 303 L CA 1.661 56.510 54.840 0.016 0.000 0.749 303 L CB -0.862 41.206 42.059 0.016 0.000 0.893 303 L HN 0.383 nan 8.230 nan 0.000 0.432 304 A N 0.153 122.979 122.820 0.010 0.000 1.865 304 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 304 A C 2.564 180.152 177.584 0.007 0.000 1.191 304 A CA 1.934 53.975 52.037 0.007 0.000 0.623 304 A CB -0.867 18.137 19.000 0.006 0.000 0.826 304 A HN 0.409 nan 8.150 nan 0.000 0.444 305 A N -0.354 122.471 122.820 0.009 0.000 1.917 305 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 305 A C 1.934 179.521 177.584 0.005 0.000 1.182 305 A CA 1.905 53.946 52.037 0.007 0.000 0.633 305 A CB -0.608 18.399 19.000 0.011 0.000 0.819 305 A HN 0.674 nan 8.150 nan 0.000 0.448 306 E N -0.454 119.751 120.200 0.008 0.000 2.072 306 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 306 E C 2.001 178.603 176.600 0.003 0.000 0.985 306 E CA 1.349 57.752 56.400 0.006 0.000 0.801 306 E CB -0.119 29.586 29.700 0.009 0.000 0.750 306 E HN 0.612 nan 8.360 nan 0.000 0.452 307 K N 0.212 120.614 120.400 0.004 0.000 2.296 307 K HA -0.018 4.302 4.320 -0.000 0.000 0.200 307 K C 1.984 178.584 176.600 0.001 0.000 1.048 307 K CA 0.550 56.839 56.287 0.003 0.000 0.966 307 K CB 0.179 32.681 32.500 0.003 0.000 0.754 307 K HN 0.098 nan 8.250 nan 0.000 0.466 308 L N -0.080 121.144 121.223 0.001 0.000 2.168 308 L HA 0.108 4.448 4.340 -0.000 0.000 0.203 308 L C 1.085 177.953 176.870 -0.003 0.000 1.078 308 L CA 0.376 55.215 54.840 -0.001 0.000 0.780 308 L CB -0.619 41.440 42.059 -0.001 0.000 0.939 308 L HN 0.311 nan 8.230 nan 0.000 0.451 309 G N 0.540 109.338 108.800 -0.003 0.000 2.888 309 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.441 309 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.441 309 G C -0.611 174.284 174.900 -0.008 0.000 1.461 309 G CA -0.693 44.404 45.100 -0.006 0.000 0.897 309 G HN 0.070 nan 8.290 nan 0.000 0.547 310 L N 1.704 122.920 121.223 -0.012 0.000 2.395 310 L HA 0.364 4.704 4.340 -0.000 0.000 0.269 310 L C 0.125 176.987 176.870 -0.013 0.000 1.133 310 L CA -1.176 53.655 54.840 -0.015 0.000 0.812 310 L CB 1.119 43.166 42.059 -0.021 0.000 1.125 310 L HN 0.667 nan 8.230 nan 0.000 0.452 311 P HA -0.033 nan 4.420 nan 0.000 0.227 311 P C 0.819 178.111 177.300 -0.012 0.000 1.161 311 P CA 0.744 63.836 63.100 -0.015 0.000 0.788 311 P CB 0.357 32.049 31.700 -0.014 0.000 0.822 312 E N 0.413 120.608 120.200 -0.009 0.000 2.268 312 E HA -0.069 4.281 4.350 -0.000 0.000 0.195 312 E C 2.044 178.641 176.600 -0.005 0.000 0.995 312 E CA 0.844 57.240 56.400 -0.006 0.000 0.836 312 E CB -0.289 29.408 29.700 -0.004 0.000 0.763 312 E HN 0.259 nan 8.360 nan 0.000 0.491 313 A N 2.025 124.842 122.820 -0.006 0.000 2.070 313 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 313 A C 2.076 179.659 177.584 -0.003 0.000 1.159 313 A CA 1.366 53.401 52.037 -0.003 0.000 0.656 313 A CB -0.598 18.399 19.000 -0.005 0.000 0.800 313 A HN 0.245 nan 8.150 nan 0.000 0.453 314 R N 0.122 120.617 120.500 -0.008 0.000 2.193 314 R HA -0.064 4.276 4.340 -0.000 0.000 0.229 314 R C 1.549 177.850 176.300 0.002 0.000 1.110 314 R CA 1.700 57.795 56.100 -0.009 0.000 0.988 314 R CB -0.666 29.624 30.300 -0.017 0.000 0.871 314 R HN 0.510 nan 8.270 nan 0.000 0.458 315 I N 2.057 122.628 120.570 0.002 0.000 2.162 315 I HA -0.102 4.068 4.170 -0.000 0.000 0.238 315 I C -0.467 175.656 176.117 0.009 0.000 1.076 315 I CA 0.546 61.849 61.300 0.005 0.000 1.353 315 I CB -1.327 36.675 38.000 0.002 0.000 1.063 315 I HN 0.121 nan 8.210 nan 0.000 0.408 316 P HA -0.145 nan 4.420 nan 0.000 0.218 316 P C 1.954 179.266 177.300 0.020 0.000 1.148 316 P CA 1.585 64.692 63.100 0.011 0.000 0.822 316 P CB -0.064 31.642 31.700 0.009 0.000 0.784 317 L N -0.689 120.550 121.223 0.027 0.000 2.056 317 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 317 L C 2.770 179.680 176.870 0.066 0.000 1.078 317 L CA 1.462 56.332 54.840 0.050 0.000 0.749 317 L CB -1.295 40.793 42.059 0.047 0.000 0.901 317 L HN -0.066 nan 8.230 nan 0.000 0.433 318 A N 0.188 123.037 122.820 0.048 0.000 1.883 318 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 318 A C 1.927 179.535 177.584 0.040 0.000 1.186 318 A CA 2.079 54.146 52.037 0.050 0.000 0.624 318 A CB -0.601 18.417 19.000 0.031 0.000 0.822 318 A HN 0.346 nan 8.150 nan 0.000 0.444 319 D N -0.397 120.018 120.400 0.024 0.000 2.116 319 D HA -0.128 4.512 4.640 -0.000 0.000 0.193 319 D C 1.996 178.301 176.300 0.008 0.000 0.998 319 D CA 1.518 55.526 54.000 0.013 0.000 0.836 319 D CB -0.520 40.283 40.800 0.006 0.000 0.951 319 D HN 0.196 nan 8.370 nan 0.000 0.449 320 V N 0.323 120.244 119.914 0.011 0.000 2.453 320 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 320 V C 2.578 178.669 176.094 -0.005 0.000 1.048 320 V CA 0.808 63.105 62.300 -0.004 0.000 1.049 320 V CB -0.164 31.657 31.823 -0.004 0.000 0.672 320 V HN 0.051 nan 8.190 nan 0.000 0.457 321 V N -0.179 119.755 119.914 0.032 0.000 2.287 321 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 321 V C 2.405 178.502 176.094 0.004 0.000 1.053 321 V CA 2.223 64.542 62.300 0.033 0.000 1.027 321 V CB -0.478 31.429 31.823 0.140 0.000 0.646 321 V HN 0.413 nan 8.190 nan 0.000 0.447 322 V N 0.175 120.099 119.914 0.016 0.000 2.261 322 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 322 V C 2.412 178.499 176.094 -0.011 0.000 1.047 322 V CA 2.324 64.628 62.300 0.007 0.000 1.015 322 V CB -0.769 31.061 31.823 0.012 0.000 0.642 322 V HN 0.602 nan 8.190 nan 0.000 0.446 323 D N 0.267 120.657 120.400 -0.017 0.000 2.106 323 D HA -0.189 4.451 4.640 -0.000 0.000 0.191 323 D C 2.066 178.339 176.300 -0.045 0.000 0.997 323 D CA 1.711 55.694 54.000 -0.030 0.000 0.834 323 D CB -0.260 40.520 40.800 -0.034 0.000 0.956 323 D HN 0.376 nan 8.370 nan 0.000 0.448 324 L N -0.286 120.902 121.223 -0.059 0.000 2.046 324 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 324 L C 2.926 179.754 176.870 -0.071 0.000 1.077 324 L CA 0.883 55.675 54.840 -0.081 0.000 0.747 324 L CB -0.471 41.522 42.059 -0.110 0.000 0.896 324 L HN 0.220 nan 8.230 nan 0.000 0.432 325 C N -0.113 119.152 119.300 -0.059 0.000 2.413 325 C HA -0.153 4.307 4.460 -0.000 0.000 0.277 325 C C 2.389 177.361 174.990 -0.030 0.000 1.265 325 C CA 0.713 59.704 59.018 -0.045 0.000 1.752 325 C CB -0.710 27.015 27.740 -0.025 0.000 1.998 325 C HN 0.430 nan 8.230 nan 0.000 0.489 326 L N -0.282 120.926 121.223 -0.026 0.000 2.667 326 L HA 0.147 4.487 4.340 -0.000 0.000 0.232 326 L C 0.781 177.640 176.870 -0.019 0.000 1.138 326 L CA 0.005 54.834 54.840 -0.017 0.000 0.921 326 L CB -0.233 41.819 42.059 -0.011 0.000 1.180 326 L HN 0.099 nan 8.230 nan 0.000 0.487 327 S N 0.138 115.821 115.700 -0.029 0.000 2.632 327 S HA 0.356 4.826 4.470 -0.000 0.000 0.271 327 S C -2.227 172.360 174.600 -0.022 0.000 1.260 327 S CA -1.001 57.182 58.200 -0.029 0.000 1.010 327 S CB 1.094 64.266 63.200 -0.046 0.000 0.965 327 S HN -0.087 nan 8.310 nan 0.000 0.534 328 P HA 0.119 nan 4.420 nan 0.000 0.265 328 P C -0.793 176.503 177.300 -0.006 0.000 1.193 328 P CA -0.066 63.034 63.100 -0.001 0.000 0.765 328 P CB 0.368 32.076 31.700 0.014 0.000 0.823 329 K N 1.588 121.987 120.400 -0.002 0.000 2.138 329 K HA 0.592 4.912 4.320 -0.000 0.000 0.263 329 K C -0.219 176.391 176.600 0.017 0.000 0.965 329 K CA -0.395 55.890 56.287 -0.003 0.000 0.868 329 K CB 1.728 34.223 32.500 -0.008 0.000 1.083 329 K HN 0.266 nan 8.250 nan 0.000 0.443 330 S N 1.633 117.349 115.700 0.026 0.000 2.614 330 S HA 0.207 4.677 4.470 -0.000 0.000 0.275 330 S C -0.184 174.464 174.600 0.081 0.000 1.161 330 S CA -0.761 57.473 58.200 0.056 0.000 0.969 330 S CB 0.396 63.640 63.200 0.073 0.000 1.059 330 S HN 0.680 nan 8.310 nan 0.000 0.482 331 N N 2.924 121.690 118.700 0.109 0.000 2.203 331 N HA 0.024 4.764 4.740 -0.000 0.000 0.207 331 N C 1.347 176.979 175.510 0.204 0.000 1.130 331 N CA 0.543 53.711 53.050 0.196 0.000 0.861 331 N CB -0.090 38.542 38.487 0.242 0.000 1.005 331 N HN 0.499 nan 8.380 nan 0.000 0.507 332 S N 0.604 116.396 115.700 0.154 0.000 2.359 332 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 332 S C 2.080 176.825 174.600 0.242 0.000 1.035 332 S CA 1.087 59.382 58.200 0.158 0.000 1.018 332 S CB -0.756 62.540 63.200 0.159 0.000 0.876 332 S HN 0.385 nan 8.310 nan 0.000 0.448 333 A N 0.673 123.636 122.820 0.238 0.000 1.930 333 A HA 0.026 4.346 4.320 -0.000 0.000 0.217 333 A C 2.089 179.759 177.584 0.144 0.000 1.175 333 A CA 1.461 53.586 52.037 0.147 0.000 0.627 333 A CB -1.197 17.845 19.000 0.071 0.000 0.815 333 A HN 0.719 nan 8.150 nan 0.000 0.443 334 Y N 0.116 120.443 120.300 0.046 0.000 2.145 334 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 334 Y C 2.147 178.058 175.900 0.019 0.000 1.145 334 Y CA 2.068 60.182 58.100 0.023 0.000 1.148 334 Y CB -0.302 38.174 38.460 0.027 0.000 0.981 334 Y HN 0.209 nan 8.280 nan 0.000 0.507 335 M N 0.119 119.603 119.600 -0.194 0.000 2.296 335 M HA -0.041 4.439 4.480 -0.000 0.000 0.265 335 M C 2.373 178.599 176.300 -0.124 0.000 1.064 335 M CA 1.335 56.472 55.300 -0.271 0.000 1.109 335 M CB -1.669 30.855 32.600 -0.127 0.000 1.396 335 M HN 0.499 nan 8.290 nan 0.000 0.430 336 A N 0.145 122.963 122.820 -0.003 0.000 1.897 336 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 336 A C 2.189 179.738 177.584 -0.059 0.000 1.181 336 A CA 1.142 53.218 52.037 0.066 0.000 0.620 336 A CB -0.776 18.348 19.000 0.207 0.000 0.821 336 A HN 0.407 nan 8.150 nan 0.000 0.443 337 L N -0.003 121.169 121.223 -0.084 0.000 2.056 337 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 337 L C 1.478 178.230 176.870 -0.196 0.000 1.078 337 L CA 2.366 57.124 54.840 -0.137 0.000 0.749 337 L CB -0.622 41.395 42.059 -0.069 0.000 0.901 337 L HN 0.287 nan 8.230 nan 0.000 0.433 338 D N -0.116 120.165 120.400 -0.198 0.000 2.218 338 D HA -0.121 4.519 4.640 -0.000 0.000 0.204 338 D C 2.177 178.363 176.300 -0.190 0.000 0.976 338 D CA 1.307 55.186 54.000 -0.202 0.000 0.853 338 D CB -0.038 40.595 40.800 -0.278 0.000 0.939 338 D HN 0.519 nan 8.370 nan 0.000 0.481 339 A N 0.734 123.439 122.820 -0.192 0.000 1.930 339 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 339 A C 2.275 179.618 177.584 -0.403 0.000 1.175 339 A CA 1.783 53.731 52.037 -0.148 0.000 0.627 339 A CB -0.459 18.566 19.000 0.041 0.000 0.815 339 A HN 0.223 nan 8.150 nan 0.000 0.443 340 A N -0.424 121.920 122.820 -0.793 0.000 1.929 340 A HA 0.073 4.393 4.320 -0.000 0.000 0.216 340 A C 2.116 179.455 177.584 -0.408 0.000 1.176 340 A CA 1.241 52.647 52.037 -1.051 0.000 0.628 340 A CB -0.494 17.939 19.000 -0.945 0.000 0.816 340 A HN 0.442 nan 8.150 nan 0.000 0.444 341 L N -0.769 120.293 121.223 -0.267 0.000 2.093 341 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 341 L C 3.066 179.873 176.870 -0.104 0.000 1.085 341 L CA 0.883 55.635 54.840 -0.147 0.000 0.755 341 L CB -0.417 41.574 42.059 -0.113 0.000 0.904 341 L HN 0.447 nan 8.230 nan 0.000 0.435 342 A N -0.050 122.707 122.820 -0.106 0.000 1.877 342 A HA -0.252 4.067 4.320 -0.000 0.000 0.216 342 A C 1.895 179.464 177.584 -0.025 0.000 1.186 342 A CA 2.088 54.092 52.037 -0.055 0.000 0.620 342 A CB -0.586 18.388 19.000 -0.043 0.000 0.822 342 A HN 0.332 nan 8.150 nan 0.000 0.443 343 D N -0.202 120.189 120.400 -0.014 0.000 2.149 343 D HA -0.123 4.517 4.640 -0.000 0.000 0.198 343 D C 1.720 178.032 176.300 0.020 0.000 0.990 343 D CA 1.128 55.152 54.000 0.039 0.000 0.839 343 D CB -0.311 40.566 40.800 0.127 0.000 0.948 343 D HN 0.504 nan 8.370 nan 0.000 0.460 344 I N 0.257 120.821 120.570 -0.011 0.000 2.252 344 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 344 I C 2.348 178.460 176.117 -0.009 0.000 1.102 344 I CA 1.017 62.311 61.300 -0.009 0.000 1.385 344 I CB 0.035 38.019 38.000 -0.027 0.000 1.064 344 I HN -0.119 nan 8.210 nan 0.000 0.414 345 R N 0.346 120.836 120.500 -0.017 0.000 2.115 345 R HA -0.110 4.230 4.340 -0.000 0.000 0.230 345 R C 1.682 177.979 176.300 -0.005 0.000 1.111 345 R CA 0.990 57.082 56.100 -0.013 0.000 0.976 345 R CB -0.143 30.146 30.300 -0.019 0.000 0.870 345 R HN 0.376 nan 8.270 nan 0.000 0.445 346 E N -0.527 119.673 120.200 0.000 0.000 2.502 346 E HA 0.053 4.403 4.350 -0.000 0.000 0.194 346 E C 0.679 177.286 176.600 0.011 0.000 1.062 346 E CA 0.319 56.724 56.400 0.007 0.000 0.867 346 E CB 0.494 30.201 29.700 0.013 0.000 0.888 346 E HN 0.499 nan 8.360 nan 0.000 0.510 347 G N 1.873 110.679 108.800 0.011 0.000 2.155 347 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.257 347 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.257 347 G C 0.815 175.727 174.900 0.021 0.000 0.983 347 G CA 0.726 45.834 45.100 0.013 0.000 0.676 347 G HN 0.289 nan 8.290 nan 0.000 0.528 348 K N 0.245 120.663 120.400 0.030 0.000 2.486 348 K HA 0.421 4.741 4.320 -0.000 0.000 0.194 348 K C 1.705 178.335 176.600 0.050 0.000 1.033 348 K CA 0.464 56.776 56.287 0.041 0.000 1.004 348 K CB 0.143 32.676 32.500 0.055 0.000 0.798 348 K HN 0.661 nan 8.250 nan 0.000 0.495 349 A N 1.178 124.025 122.820 0.044 0.000 2.425 349 A HA 0.453 4.773 4.320 -0.000 0.000 0.242 349 A C 0.656 178.263 177.584 0.037 0.000 1.077 349 A CA 0.104 52.169 52.037 0.047 0.000 0.781 349 A CB 0.414 19.434 19.000 0.034 0.000 1.020 349 A HN 0.297 nan 8.150 nan 0.000 0.494 350 G N -0.227 108.596 108.800 0.039 0.000 2.990 350 G HA2 0.543 4.503 3.960 -0.000 0.000 0.208 350 G HA3 0.543 4.503 3.960 -0.000 0.000 0.208 350 G C -0.991 173.923 174.900 0.023 0.000 1.334 350 G CA -0.476 44.642 45.100 0.030 0.000 1.024 350 G HN 0.630 nan 8.290 nan 0.000 0.574 351 D N -0.491 119.920 120.400 0.019 0.000 2.294 351 D HA 0.361 5.001 4.640 -0.000 0.000 0.250 351 D C 0.323 176.628 176.300 0.009 0.000 1.058 351 D CA -0.259 53.748 54.000 0.011 0.000 0.950 351 D CB 2.000 42.805 40.800 0.008 0.000 1.158 351 D HN 0.024 nan 8.370 nan 0.000 0.453 352 V N 3.348 123.260 119.914 -0.003 0.000 2.509 352 V HA 0.028 4.148 4.120 -0.000 0.000 0.297 352 V C -1.885 174.192 176.094 -0.030 0.000 1.014 352 V CA -0.803 61.486 62.300 -0.019 0.000 1.127 352 V CB 0.017 31.822 31.823 -0.031 0.000 0.925 352 V HN 0.403 nan 8.190 nan 0.000 0.480 353 P HA 0.044 nan 4.420 nan 0.000 0.265 353 P C 0.511 177.759 177.300 -0.086 0.000 1.193 353 P CA 0.003 63.076 63.100 -0.044 0.000 0.765 353 P CB 0.490 32.141 31.700 -0.081 0.000 0.823 354 D N 1.233 121.655 120.400 0.036 0.000 2.158 354 D HA -0.204 4.436 4.640 -0.000 0.000 0.197 354 D C 1.605 177.936 176.300 0.052 0.000 0.995 354 D CA 1.493 55.521 54.000 0.047 0.000 0.846 354 D CB -0.424 40.425 40.800 0.081 0.000 0.941 354 D HN 0.626 nan 8.370 nan 0.000 0.456 355 H N -0.236 118.851 119.070 0.027 0.000 2.546 355 H HA 0.040 4.596 4.556 -0.000 0.000 0.277 355 H C 1.805 177.161 175.328 0.046 0.000 1.004 355 H CA 0.416 56.500 56.048 0.060 0.000 1.231 355 H CB -0.446 29.364 29.762 0.079 0.000 1.382 355 H HN 0.207 nan 8.280 nan 0.000 0.580 356 L N 0.509 121.510 121.223 -0.371 0.000 2.640 356 L HA 0.211 4.551 4.340 -0.000 0.000 0.230 356 L C 0.848 177.615 176.870 -0.173 0.000 1.123 356 L CA -0.138 54.528 54.840 -0.290 0.000 0.900 356 L CB 0.171 42.063 42.059 -0.277 0.000 1.146 356 L HN 0.003 nan 8.230 nan 0.000 0.484 357 R N 0.624 121.056 120.500 -0.112 0.000 2.679 357 R HA 0.071 4.411 4.340 -0.000 0.000 0.269 357 R C -0.219 176.055 176.300 -0.042 0.000 1.076 357 R CA -0.589 55.477 56.100 -0.057 0.000 1.160 357 R CB 0.449 30.735 30.300 -0.023 0.000 1.054 357 R HN -0.145 nan 8.270 nan 0.000 0.507 358 D N 0.543 120.949 120.400 0.010 0.000 2.434 358 D HA -0.042 4.598 4.640 -0.000 0.000 0.252 358 D C 0.734 177.070 176.300 0.060 0.000 1.185 358 D CA 0.296 54.338 54.000 0.070 0.000 0.886 358 D CB 0.827 41.749 40.800 0.204 0.000 1.148 358 D HN 0.495 nan 8.370 nan 0.000 0.483 359 S N 3.233 118.891 115.700 -0.071 0.000 2.527 359 S HA -0.097 4.373 4.470 -0.000 0.000 0.222 359 S C 1.430 175.914 174.600 -0.193 0.000 0.985 359 S CA 0.241 58.358 58.200 -0.139 0.000 0.921 359 S CB -0.221 62.859 63.200 -0.199 0.000 0.772 359 S HN 0.588 nan 8.310 nan 0.000 0.529 360 H N -0.174 118.895 119.070 -0.003 0.000 2.529 360 H HA 0.243 4.799 4.556 -0.000 0.000 0.277 360 H C -0.096 175.059 175.328 -0.288 0.000 0.999 360 H CA 0.659 56.624 56.048 -0.138 0.000 1.256 360 H CB -0.032 29.622 29.762 -0.179 0.000 1.402 360 H HN 0.489 nan 8.280 nan 0.000 0.566 370 G N -0.010 108.816 108.800 0.043 0.000 2.141 370 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.231 370 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.231 370 G C 0.016 174.982 174.900 0.111 0.000 0.984 370 G CA -0.024 45.110 45.100 0.055 0.000 0.660 370 G HN 0.864 nan 8.290 nan 0.000 0.525 371 V N -1.038 118.936 119.914 0.100 0.000 2.732 371 V HA 0.741 4.861 4.120 -0.000 0.000 0.297 371 V C 1.518 177.681 176.094 0.115 0.000 1.060 371 V CA 1.281 63.638 62.300 0.095 0.000 1.038 371 V CB 1.284 33.139 31.823 0.054 0.000 1.003 371 V HN 2.247 nan 8.190 nan 0.000 0.481 372 G N 3.084 111.938 108.800 0.090 0.000 2.179 372 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.260 372 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.260 372 G C -0.021 174.937 174.900 0.096 0.000 0.977 372 G CA 0.568 45.699 45.100 0.052 0.000 0.641 372 G HN 1.938 nan 8.290 nan 0.000 0.533 373 Y N 2.697 123.054 120.300 0.095 0.000 2.544 373 Y HA 0.471 5.021 4.550 -0.000 0.000 0.330 373 Y C 0.656 176.642 175.900 0.145 0.000 1.136 373 Y CA 0.034 58.220 58.100 0.143 0.000 1.417 373 Y CB 0.461 39.013 38.460 0.153 0.000 1.229 373 Y HN 0.420 nan 8.280 nan 0.000 0.532 374 Q N 6.277 125.714 119.800 -0.605 0.000 2.290 374 Q HA 0.147 4.487 4.340 -0.000 0.000 0.259 374 Q C -1.558 174.000 176.000 -0.736 0.000 0.941 374 Q CA -0.848 54.704 55.803 -0.418 0.000 0.912 374 Q CB 1.554 30.166 28.738 -0.210 0.000 1.244 374 Q HN 0.734 nan 8.270 nan 0.000 0.441 375 Y N 4.934 125.025 120.300 -0.349 0.000 2.452 375 Y HA 0.214 4.764 4.550 -0.000 0.000 0.348 375 Y C -1.999 173.915 175.900 0.022 0.000 0.985 375 Y CA -2.525 55.476 58.100 -0.166 0.000 1.214 375 Y CB 1.013 39.464 38.460 -0.016 0.000 1.136 375 Y HN 0.550 nan 8.280 nan 0.000 0.523 376 P HA -0.183 nan 4.420 nan 0.000 0.221 376 P C 1.080 178.254 177.300 -0.210 0.000 1.145 376 P CA 1.679 64.621 63.100 -0.264 0.000 0.795 376 P CB 0.184 31.648 31.700 -0.393 0.000 0.775 377 H N -1.947 116.867 119.070 -0.428 0.000 2.521 377 H HA -0.052 4.504 4.556 -0.000 0.000 0.286 377 H C 1.536 176.821 175.328 -0.073 0.000 1.034 377 H CA 1.145 57.011 56.048 -0.304 0.000 1.278 377 H CB -0.702 28.760 29.762 -0.501 0.000 1.386 377 H HN 0.478 nan 8.280 nan 0.000 0.567 378 H N -1.232 117.946 119.070 0.180 0.000 2.529 378 H HA 0.040 4.596 4.556 -0.000 0.000 0.277 378 H C 0.094 175.332 175.328 -0.150 0.000 0.999 378 H CA -0.292 55.771 56.048 0.025 0.000 1.256 378 H CB 0.258 29.977 29.762 -0.071 0.000 1.402 378 H HN 0.054 nan 8.280 nan 0.000 0.566 379 F N 0.519 120.509 119.950 0.066 0.000 2.450 379 F HA 0.121 4.648 4.527 -0.000 0.000 0.328 379 F C 0.557 176.363 175.800 0.009 0.000 1.068 379 F CA -1.376 56.628 58.000 0.007 0.000 1.007 379 F CB 0.712 39.673 39.000 -0.064 0.000 1.251 379 F HN -0.065 nan 8.300 nan 0.000 0.492 380 D N 0.989 121.502 120.400 0.187 0.000 2.455 380 D HA 0.037 4.677 4.640 -0.000 0.000 0.241 380 D C 0.060 176.410 176.300 0.085 0.000 1.138 380 D CA 0.701 54.755 54.000 0.090 0.000 0.877 380 D CB 0.450 41.267 40.800 0.028 0.000 1.187 380 D HN 0.463 nan 8.370 nan 0.000 0.451 381 Q N 2.366 122.214 119.800 0.079 0.000 2.452 381 Q HA -0.309 4.031 4.340 -0.000 0.000 0.248 381 Q C 0.591 176.691 176.000 0.166 0.000 0.874 381 Q CA 1.002 56.872 55.803 0.112 0.000 1.208 381 Q CB -2.506 26.275 28.738 0.072 0.000 1.569 381 Q HN 1.144 nan 8.270 nan 0.000 0.579 382 A N -1.617 121.293 122.820 0.151 0.000 2.704 382 A HA -0.102 4.218 4.320 -0.000 0.000 0.299 382 A C -0.240 177.418 177.584 0.124 0.000 1.507 382 A CA 1.849 53.949 52.037 0.106 0.000 0.776 382 A CB -2.134 16.912 19.000 0.078 0.000 1.027 382 A HN 0.617 nan 8.150 nan 0.000 0.475 383 W N -0.927 120.342 121.300 -0.052 0.000 3.129 383 W HA 0.566 5.226 4.660 -0.000 0.000 0.333 383 W C -1.179 175.189 176.519 -0.252 0.000 1.141 383 W CA -0.362 56.925 57.345 -0.097 0.000 1.224 383 W CB 1.574 31.047 29.460 0.021 0.000 1.393 383 W HN 0.760 nan 8.180 nan 0.000 0.499 384 V N 7.120 126.234 119.914 -1.333 0.000 2.656 384 V HA 0.416 4.536 4.120 -0.000 0.000 0.307 384 V C -0.690 174.251 176.094 -1.922 0.000 1.051 384 V CA -0.858 60.454 62.300 -1.647 0.000 0.893 384 V CB 1.724 32.464 31.823 -1.805 0.000 0.999 384 V HN 0.545 nan 8.190 nan 0.000 0.426 385 N N 5.392 123.145 118.700 -1.578 0.000 2.423 385 N HA 0.168 4.908 4.740 -0.000 0.000 0.275 385 N C -0.603 174.566 175.510 -0.568 0.000 1.283 385 N CA 0.687 53.240 53.050 -0.828 0.000 0.932 385 N CB 0.131 38.434 38.487 -0.307 0.000 1.185 385 N HN 0.877 nan 8.380 nan 0.000 0.483 386 Q N 1.904 121.418 119.800 -0.477 0.000 2.353 386 Q HA 0.165 4.505 4.340 -0.000 0.000 0.275 386 Q C -1.502 174.206 176.000 -0.487 0.000 1.029 386 Q CA -0.731 54.770 55.803 -0.504 0.000 0.848 386 Q CB 1.412 29.764 28.738 -0.643 0.000 1.390 386 Q HN 0.546 nan 8.270 nan 0.000 0.401 387 Q N 2.355 121.952 119.800 -0.339 0.000 2.304 387 Q HA 0.102 4.441 4.340 -0.000 0.000 0.260 387 Q C -0.907 174.933 176.000 -0.266 0.000 0.965 387 Q CA 0.428 56.130 55.803 -0.167 0.000 0.898 387 Q CB 0.537 29.259 28.738 -0.026 0.000 1.196 387 Q HN 0.795 nan 8.270 nan 0.000 0.402 388 Y N 2.284 122.654 120.300 0.117 0.000 2.638 388 Y HA 0.197 4.747 4.550 -0.000 0.000 0.275 388 Y C 0.376 176.308 175.900 0.054 0.000 1.122 388 Y CA -0.275 57.872 58.100 0.079 0.000 1.266 388 Y CB 0.583 39.088 38.460 0.075 0.000 1.317 388 Y HN 0.459 nan 8.280 nan 0.000 0.501 389 L N 3.085 124.432 121.223 0.206 0.000 2.483 389 L HA 0.111 4.451 4.340 -0.000 0.000 0.276 389 L C -2.129 174.798 176.870 0.095 0.000 1.213 389 L CA -1.728 53.194 54.840 0.137 0.000 0.843 389 L CB 0.209 42.333 42.059 0.108 0.000 1.107 389 L HN -0.098 nan 8.230 nan 0.000 0.487 390 P HA 0.016 nan 4.420 nan 0.000 0.270 390 P C -0.221 177.111 177.300 0.054 0.000 1.223 390 P CA -0.282 62.853 63.100 0.059 0.000 0.785 390 P CB 0.515 32.248 31.700 0.054 0.000 0.923 391 D N 1.073 121.501 120.400 0.046 0.000 2.123 391 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 391 D C 1.526 177.846 176.300 0.033 0.000 0.992 391 D CA 1.608 55.631 54.000 0.038 0.000 0.833 391 D CB -0.283 40.536 40.800 0.033 0.000 0.954 391 D HN 0.453 nan 8.370 nan 0.000 0.455 392 K N -0.185 120.235 120.400 0.034 0.000 2.209 392 K HA -0.025 4.295 4.320 -0.000 0.000 0.204 392 K C 1.365 177.987 176.600 0.036 0.000 1.048 392 K CA 0.589 56.896 56.287 0.033 0.000 0.940 392 K CB 0.048 32.569 32.500 0.035 0.000 0.729 392 K HN 0.193 nan 8.250 nan 0.000 0.451 393 L N 1.419 122.669 121.223 0.045 0.000 2.872 393 L HA 0.089 4.429 4.340 -0.000 0.000 0.245 393 L C 1.704 178.584 176.870 0.017 0.000 1.211 393 L CA -0.318 54.546 54.840 0.041 0.000 1.013 393 L CB 0.256 42.366 42.059 0.085 0.000 1.326 393 L HN 0.019 nan 8.230 nan 0.000 0.525 394 K N 0.007 120.420 120.400 0.021 0.000 2.280 394 K HA -0.111 4.209 4.320 -0.000 0.000 0.202 394 K C 0.554 177.155 176.600 0.003 0.000 1.047 394 K CA 1.374 57.673 56.287 0.021 0.000 0.942 394 K CB 0.019 32.533 32.500 0.025 0.000 0.739 394 K HN 0.312 nan 8.250 nan 0.000 0.457 395 N N 1.007 119.699 118.700 -0.013 0.000 2.230 395 N HA 0.105 4.845 4.740 -0.000 0.000 0.202 395 N C -0.218 175.249 175.510 -0.071 0.000 1.119 395 N CA 0.291 53.326 53.050 -0.026 0.000 0.851 395 N CB 0.729 39.208 38.487 -0.013 0.000 0.990 395 N HN 0.267 nan 8.380 nan 0.000 0.497 396 A N 0.869 123.611 122.820 -0.131 0.000 2.488 396 A HA 0.140 4.459 4.320 -0.000 0.000 0.249 396 A C 0.281 177.633 177.584 -0.386 0.000 1.083 396 A CA 0.083 51.927 52.037 -0.322 0.000 0.768 396 A CB 0.242 18.944 19.000 -0.497 0.000 1.017 396 A HN 0.232 nan 8.150 nan 0.000 0.496 397 Q N 2.381 121.969 119.800 -0.354 0.000 2.394 397 Q HA 0.443 4.783 4.340 -0.000 0.000 0.261 397 Q C -1.036 174.879 176.000 -0.142 0.000 1.023 397 Q CA -0.525 55.168 55.803 -0.183 0.000 0.720 397 Q CB 0.578 29.310 28.738 -0.009 0.000 1.241 397 Q HN 0.808 nan 8.270 nan 0.000 0.483 398 Y N 1.939 122.300 120.300 0.102 0.000 2.389 398 Y HA 0.041 4.591 4.550 -0.000 0.000 0.292 398 Y C 0.204 176.149 175.900 0.075 0.000 1.117 398 Y CA 0.123 58.266 58.100 0.071 0.000 1.195 398 Y CB 0.187 38.688 38.460 0.068 0.000 1.076 398 Y HN 0.564 nan 8.280 nan 0.000 0.548 399 Y N 3.744 124.087 120.300 0.073 0.000 2.341 399 Y HA 0.353 4.903 4.550 -0.000 0.000 0.340 399 Y C -0.500 175.246 175.900 -0.256 0.000 0.997 399 Y CA -1.588 56.444 58.100 -0.114 0.000 1.149 399 Y CB 0.317 38.651 38.460 -0.211 0.000 1.171 399 Y HN 0.135 nan 8.280 nan 0.000 0.494 400 Q N 8.281 127.651 119.800 -0.716 0.000 2.381 400 Q HA 0.440 4.780 4.340 -0.000 0.000 0.263 400 Q C -2.973 172.462 176.000 -0.942 0.000 1.030 400 Q CA -2.353 53.033 55.803 -0.694 0.000 0.772 400 Q CB 1.935 30.522 28.738 -0.252 0.000 1.232 400 Q HN 0.441 nan 8.270 nan 0.000 0.476 401 P HA 0.057 nan 4.420 nan 0.000 0.268 401 P C -0.701 176.440 177.300 -0.264 0.000 1.205 401 P CA 0.029 62.685 63.100 -0.739 0.000 0.771 401 P CB 1.140 32.528 31.700 -0.521 0.000 0.858 402 K N 1.273 121.600 120.400 -0.121 0.000 2.211 402 K HA 0.304 4.624 4.320 -0.000 0.000 0.237 402 K C 0.085 176.690 176.600 0.008 0.000 1.002 402 K CA -0.493 55.773 56.287 -0.035 0.000 0.885 402 K CB 0.830 33.326 32.500 -0.007 0.000 1.136 402 K HN 0.433 nan 8.250 nan 0.000 0.448 403 D N -0.924 119.486 120.400 0.016 0.000 2.740 403 D HA -0.035 4.605 4.640 -0.000 0.000 0.301 403 D C 0.697 177.012 176.300 0.025 0.000 1.408 403 D CA -0.233 53.782 54.000 0.025 0.000 0.808 403 D CB -0.068 40.746 40.800 0.023 0.000 1.128 403 D HN 0.529 nan 8.370 nan 0.000 0.465 404 T N -3.200 111.370 114.554 0.027 0.000 3.035 404 T HA 0.262 4.612 4.350 -0.000 0.000 0.268 404 T C 1.085 175.803 174.700 0.030 0.000 1.109 404 T CA 0.610 62.725 62.100 0.024 0.000 1.119 404 T CB 0.150 69.030 68.868 0.020 0.000 0.900 404 T HN 0.263 nan 8.240 nan 0.000 0.503 405 G N -0.459 108.368 108.800 0.046 0.000 2.642 405 G HA2 0.503 4.463 3.960 -0.000 0.000 0.293 405 G HA3 0.503 4.463 3.960 -0.000 0.000 0.293 405 G C 0.083 175.025 174.900 0.071 0.000 1.341 405 G CA -0.938 44.196 45.100 0.057 0.000 0.916 405 G HN 0.010 nan 8.290 nan 0.000 0.474 406 K N -0.373 120.070 120.400 0.073 0.000 2.209 406 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 406 K C 1.620 178.266 176.600 0.076 0.000 1.048 406 K CA 1.077 57.401 56.287 0.063 0.000 0.940 406 K CB -0.079 32.455 32.500 0.057 0.000 0.729 406 K HN 0.544 nan 8.250 nan 0.000 0.451 407 Y N 1.725 122.033 120.300 0.013 0.000 2.133 407 Y HA -0.189 4.361 4.550 -0.000 0.000 0.287 407 Y C 2.318 178.232 175.900 0.023 0.000 1.134 407 Y CA 1.599 59.708 58.100 0.016 0.000 1.133 407 Y CB 0.127 38.595 38.460 0.013 0.000 0.987 407 Y HN 0.046 nan 8.280 nan 0.000 0.502 408 E N -0.451 119.851 120.200 0.171 0.000 2.208 408 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 408 E C 2.074 178.693 176.600 0.031 0.000 0.988 408 E CA 0.718 57.183 56.400 0.109 0.000 0.828 408 E CB 0.003 29.790 29.700 0.145 0.000 0.763 408 E HN 0.621 nan 8.360 nan 0.000 0.478 409 Q N -0.122 119.691 119.800 0.022 0.000 2.045 409 Q HA -0.229 4.111 4.340 -0.000 0.000 0.206 409 Q C 2.176 178.162 176.000 -0.024 0.000 0.991 409 Q CA 1.763 57.570 55.803 0.007 0.000 0.851 409 Q CB -0.194 28.549 28.738 0.009 0.000 0.911 409 Q HN 0.302 nan 8.270 nan 0.000 0.418 410 A N 0.482 123.253 122.820 -0.081 0.000 1.930 410 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 410 A C 2.032 179.539 177.584 -0.128 0.000 1.175 410 A CA 0.933 52.898 52.037 -0.120 0.000 0.627 410 A CB -0.529 18.357 19.000 -0.190 0.000 0.815 410 A HN 0.281 nan 8.150 nan 0.000 0.443 411 L N -0.873 120.262 121.223 -0.146 0.000 2.027 411 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 411 L C 2.876 179.743 176.870 -0.006 0.000 1.074 411 L CA 1.148 55.937 54.840 -0.085 0.000 0.745 411 L CB -1.008 41.024 42.059 -0.045 0.000 0.898 411 L HN 0.490 nan 8.230 nan 0.000 0.433 412 G N -0.670 108.134 108.800 0.007 0.000 2.446 412 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 412 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 412 G C 1.482 176.404 174.900 0.037 0.000 1.168 412 G CA 0.544 45.640 45.100 -0.007 0.000 0.771 412 G HN 0.366 nan 8.290 nan 0.000 0.551 413 Q N -0.713 119.112 119.800 0.041 0.000 2.096 413 Q HA -0.191 4.149 4.340 -0.000 0.000 0.204 413 Q C 2.598 178.558 176.000 -0.066 0.000 0.982 413 Q CA 1.780 57.597 55.803 0.024 0.000 0.850 413 Q CB -0.145 28.581 28.738 -0.019 0.000 0.901 413 Q HN 0.553 nan 8.270 nan 0.000 0.422 414 Q N -0.451 119.290 119.800 -0.099 0.000 2.123 414 Q HA -0.193 4.147 4.340 -0.000 0.000 0.199 414 Q C 1.612 177.485 176.000 -0.212 0.000 0.966 414 Q CA 1.369 57.062 55.803 -0.183 0.000 0.845 414 Q CB -0.363 28.299 28.738 -0.127 0.000 0.907 414 Q HN 0.507 nan 8.270 nan 0.000 0.439 415 Y N -0.477 119.675 120.300 -0.247 0.000 2.128 415 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 415 Y C 1.446 177.142 175.900 -0.340 0.000 1.154 415 Y CA 2.035 59.961 58.100 -0.289 0.000 1.149 415 Y CB -0.318 37.957 38.460 -0.308 0.000 0.976 415 Y HN 0.252 nan 8.280 nan 0.000 0.505 416 Y N -0.785 119.436 120.300 -0.132 0.000 2.395 416 Y HA -0.103 4.447 4.550 -0.000 0.000 0.293 416 Y C 2.711 178.382 175.900 -0.381 0.000 1.123 416 Y CA 0.896 58.856 58.100 -0.233 0.000 1.227 416 Y CB -0.218 38.183 38.460 -0.100 0.000 1.012 416 Y HN -0.015 nan 8.280 nan 0.000 0.552 417 R N 0.889 121.174 120.500 -0.358 0.000 2.091 417 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 417 R C 1.911 177.508 176.300 -1.171 0.000 1.136 417 R CA 1.735 57.375 56.100 -0.767 0.000 0.959 417 R CB -0.456 29.321 30.300 -0.872 0.000 0.856 417 R HN 0.328 nan 8.270 nan 0.000 0.437 418 I N 0.847 120.843 120.570 -0.957 0.000 2.179 418 I HA -0.289 3.881 4.170 -0.000 0.000 0.242 418 I C 2.191 178.063 176.117 -0.408 0.000 1.088 418 I CA 1.408 62.238 61.300 -0.784 0.000 1.357 418 I CB -0.211 37.468 38.000 -0.536 0.000 1.051 418 I HN 0.151 nan 8.210 nan 0.000 0.409 419 K N 0.571 120.755 120.400 -0.360 0.000 2.097 419 K HA -0.209 4.111 4.320 -0.000 0.000 0.206 419 K C 1.968 178.506 176.600 -0.104 0.000 1.049 419 K CA 1.473 57.647 56.287 -0.189 0.000 0.933 419 K CB -0.210 32.185 32.500 -0.175 0.000 0.717 419 K HN 0.439 nan 8.250 nan 0.000 0.442 420 E N -0.399 119.699 120.200 -0.170 0.000 2.106 420 E HA -0.151 4.198 4.350 -0.000 0.000 0.192 420 E C 1.773 178.394 176.600 0.034 0.000 0.984 420 E CA 0.695 57.037 56.400 -0.096 0.000 0.806 420 E CB 0.003 29.609 29.700 -0.157 0.000 0.750 420 E HN 0.357 nan 8.360 nan 0.000 0.458 421 W N 1.343 122.549 121.300 -0.155 0.000 2.392 421 W HA -0.068 4.592 4.660 -0.000 0.000 0.279 421 W C 1.390 177.939 176.519 0.050 0.000 1.225 421 W CA 0.703 57.965 57.345 -0.138 0.000 1.233 421 W CB -0.249 28.912 29.460 -0.499 0.000 1.122 421 W HN 0.004 nan 8.180 nan 0.000 0.561 422 K N -0.081 120.481 120.400 0.271 0.000 2.458 422 K HA 0.052 4.372 4.320 -0.000 0.000 0.194 422 K C 0.284 176.972 176.600 0.148 0.000 1.024 422 K CA 0.363 56.808 56.287 0.264 0.000 1.108 422 K CB 0.230 32.872 32.500 0.237 0.000 0.846 422 K HN 0.140 nan 8.250 nan 0.000 0.518 423 E N 0.000 120.272 120.200 0.121 0.000 2.725 423 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 423 E CA 0.000 56.446 56.400 0.077 0.000 0.976 423 E CB 0.000 29.728 29.700 0.047 0.000 0.812 423 E HN 0.000 nan 8.360 nan 0.000 0.440