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 1fuk_1_A DATA FIRST_RESID 233 DATA SEQUENCE IKQFYVNVEE EEYKYECLTD LYDSISVTQA VIFCNTRRKV EELTTKLRND DATA SEQUENCE KFTVSAIYSD LPQQERDTIM KEFRSGSSRI LISTDLLARG IDVQQVSLVI DATA SEQUENCE NYDLPANKEN YIHRIGRGGX XXXXGVAINF VTNEDVGAMR ELEKFYSTQI DATA SEQUENCE EELPSDIATL LN 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 233 I HA 0.000 nan 4.170 nan 0.000 0.288 233 I C 0.000 176.083 176.117 -0.057 0.000 1.063 233 I CA 0.000 61.285 61.300 -0.025 0.000 1.566 233 I CB 0.000 37.975 38.000 -0.041 0.000 1.214 234 K N 5.790 126.157 120.400 -0.055 0.000 2.258 234 K HA 0.505 4.827 4.320 0.003 0.000 0.284 234 K C -0.776 175.653 176.600 -0.286 0.000 1.051 234 K CA -0.540 55.628 56.287 -0.198 0.000 0.923 234 K CB 1.305 33.749 32.500 -0.093 0.000 1.046 234 K HN 0.467 nan 8.250 nan 0.000 0.474 235 Q N 2.810 122.347 119.800 -0.439 0.000 2.322 235 Q HA 0.440 4.782 4.340 0.003 0.000 0.265 235 Q C -1.018 174.715 176.000 -0.445 0.000 0.985 235 Q CA -0.481 55.171 55.803 -0.252 0.000 0.849 235 Q CB 1.221 29.935 28.738 -0.040 0.000 1.274 235 Q HN 0.384 nan 8.270 nan 0.000 0.449 236 F N 0.923 120.953 119.950 0.132 0.000 2.664 236 F HA 0.605 5.134 4.527 0.003 0.000 0.329 236 F C -0.692 175.236 175.800 0.212 0.000 1.090 236 F CA -1.149 56.922 58.000 0.118 0.000 0.978 236 F CB 1.387 40.410 39.000 0.039 0.000 1.378 236 F HN 0.477 nan 8.300 nan 0.000 0.495 237 Y N -1.483 119.007 120.300 0.318 0.000 2.562 237 Y HA 0.852 5.403 4.550 0.001 0.000 0.345 237 Y C -2.051 173.961 175.900 0.185 0.000 1.045 237 Y CA -1.659 56.575 58.100 0.224 0.000 1.028 237 Y CB 1.209 39.755 38.460 0.143 0.000 1.297 237 Y HN 0.347 nan 8.280 nan 0.000 0.463 238 V N 3.217 123.298 119.914 0.278 0.000 2.487 238 V HA 0.314 4.435 4.120 0.003 0.000 0.298 238 V C -0.736 175.448 176.094 0.149 0.000 1.028 238 V CA -0.920 61.425 62.300 0.074 0.000 0.860 238 V CB 1.610 33.432 31.823 -0.002 0.000 0.991 238 V HN 0.841 nan 8.190 nan 0.000 0.427 239 N N 3.633 122.413 118.700 0.135 0.000 2.439 239 N HA 0.101 4.843 4.740 0.003 0.000 0.243 239 N C 0.759 176.275 175.510 0.010 0.000 1.088 239 N CA -0.121 53.013 53.050 0.139 0.000 0.940 239 N CB 1.795 40.391 38.487 0.181 0.000 1.180 239 N HN 0.630 nan 8.380 nan 0.000 0.505 240 V N 0.611 120.495 119.914 -0.050 0.000 3.573 240 V HA 0.111 4.232 4.120 0.003 0.000 0.270 240 V C 0.952 177.098 176.094 0.088 0.000 1.221 240 V CA 0.628 62.885 62.300 -0.071 0.000 1.163 240 V CB -0.923 30.766 31.823 -0.224 0.000 0.847 240 V HN 0.751 nan 8.190 nan 0.000 0.468 241 E N -0.137 120.102 120.200 0.065 0.000 5.003 241 E HA -0.302 4.049 4.350 0.003 0.000 0.166 241 E C 0.423 177.035 176.600 0.021 0.000 1.244 241 E CA 2.263 58.711 56.400 0.079 0.000 2.281 241 E CB -0.828 28.967 29.700 0.157 0.000 1.825 241 E HN 0.886 nan 8.360 nan 0.000 0.420 242 E N -1.086 119.097 120.200 -0.029 0.000 2.356 242 E HA 0.202 4.553 4.350 0.003 0.000 0.275 242 E C -0.037 176.451 176.600 -0.185 0.000 0.904 242 E CA -0.135 56.163 56.400 -0.169 0.000 0.757 242 E CB 1.797 31.286 29.700 -0.351 0.000 1.232 242 E HN 0.117 nan 8.360 nan 0.000 0.442 243 E N 1.864 121.986 120.200 -0.130 0.000 2.147 243 E HA -0.300 4.052 4.350 0.003 0.000 0.199 243 E C 1.544 178.097 176.600 -0.078 0.000 1.005 243 E CA 2.136 58.491 56.400 -0.075 0.000 0.810 243 E CB 0.120 29.803 29.700 -0.028 0.000 0.736 243 E HN 0.606 nan 8.360 nan 0.000 0.460 244 E N -1.192 118.898 120.200 -0.184 0.000 2.209 244 E HA -0.202 4.150 4.350 0.003 0.000 0.196 244 E C 1.307 177.902 176.600 -0.008 0.000 0.993 244 E CA 1.163 57.479 56.400 -0.140 0.000 0.819 244 E CB -0.234 29.318 29.700 -0.247 0.000 0.745 244 E HN 0.613 nan 8.360 nan 0.000 0.477 245 Y N -0.314 119.987 120.300 0.002 0.000 2.511 245 Y HA 0.092 4.643 4.550 0.002 0.000 0.279 245 Y C 2.013 177.870 175.900 -0.072 0.000 1.157 245 Y CA -0.281 57.803 58.100 -0.026 0.000 1.300 245 Y CB 0.304 38.722 38.460 -0.070 0.000 1.052 245 Y HN -0.055 nan 8.280 nan 0.000 0.529 246 K N 0.046 120.475 120.400 0.048 0.000 2.026 246 K HA -0.250 4.072 4.320 0.003 0.000 0.208 246 K C 1.748 178.467 176.600 0.197 0.000 1.048 246 K CA 1.807 58.042 56.287 -0.087 0.000 0.929 246 K CB -0.402 31.930 32.500 -0.280 0.000 0.713 246 K HN 0.286 nan 8.250 nan 0.000 0.439 247 Y N 2.154 122.616 120.300 0.270 0.000 2.128 247 Y HA -0.293 4.259 4.550 0.003 0.000 0.284 247 Y C 2.360 178.383 175.900 0.205 0.000 1.154 247 Y CA 2.015 60.303 58.100 0.314 0.000 1.149 247 Y CB -0.239 38.351 38.460 0.217 0.000 0.976 247 Y HN 0.083 nan 8.280 nan 0.000 0.505 248 E N -0.600 119.676 120.200 0.125 0.000 2.110 248 E HA -0.214 4.137 4.350 0.003 0.000 0.193 248 E C 2.441 179.021 176.600 -0.033 0.000 0.988 248 E CA 1.388 57.800 56.400 0.020 0.000 0.804 248 E CB -0.886 28.870 29.700 0.093 0.000 0.745 248 E HN 0.543 nan 8.360 nan 0.000 0.458 249 C N -0.322 118.951 119.300 -0.045 0.000 2.429 249 C HA -0.040 4.421 4.460 0.003 0.000 0.277 249 C C 2.539 177.572 174.990 0.073 0.000 1.262 249 C CA 0.912 59.863 59.018 -0.112 0.000 1.733 249 C CB -1.267 26.210 27.740 -0.438 0.000 2.010 249 C HN 0.617 nan 8.230 nan 0.000 0.483 250 L N 1.998 123.358 121.223 0.229 0.000 1.994 250 L HA -0.064 4.277 4.340 0.003 0.000 0.208 250 L C 2.839 179.756 176.870 0.078 0.000 1.071 250 L CA 3.292 58.327 54.840 0.325 0.000 0.745 250 L CB -1.392 40.853 42.059 0.310 0.000 0.892 250 L HN 0.573 nan 8.230 nan 0.000 0.431 251 T N -3.796 110.678 114.554 -0.134 0.000 2.788 251 T HA -0.157 4.195 4.350 0.003 0.000 0.268 251 T C 1.664 176.450 174.700 0.143 0.000 1.044 251 T CA 1.283 63.354 62.100 -0.047 0.000 1.139 251 T CB -0.725 68.048 68.868 -0.158 0.000 0.867 251 T HN 0.343 nan 8.240 nan 0.000 0.454 252 D N 1.191 121.635 120.400 0.074 0.000 2.117 252 D HA 0.010 4.651 4.640 0.003 0.000 0.198 252 D C 2.037 178.390 176.300 0.088 0.000 0.982 252 D CA 0.647 54.691 54.000 0.074 0.000 0.828 252 D CB -0.487 40.327 40.800 0.023 0.000 0.967 252 D HN 0.308 nan 8.370 nan 0.000 0.464 253 L N 0.061 121.348 121.223 0.107 0.000 1.994 253 L HA -0.194 4.147 4.340 0.003 0.000 0.208 253 L C 2.252 179.188 176.870 0.111 0.000 1.071 253 L CA 1.601 56.504 54.840 0.105 0.000 0.745 253 L CB -1.052 41.113 42.059 0.177 0.000 0.892 253 L HN 0.018 nan 8.230 nan 0.000 0.431 254 Y N 0.547 120.888 120.300 0.068 0.000 2.139 254 Y HA -0.339 4.212 4.550 0.003 0.000 0.282 254 Y C 2.116 178.070 175.900 0.090 0.000 1.179 254 Y CA 2.382 60.535 58.100 0.089 0.000 1.161 254 Y CB -0.381 38.163 38.460 0.140 0.000 0.970 254 Y HN 0.414 nan 8.280 nan 0.000 0.511 255 D N -1.353 119.131 120.400 0.139 0.000 2.120 255 D HA -0.113 4.528 4.640 0.003 0.000 0.202 255 D C 2.351 178.629 176.300 -0.036 0.000 0.972 255 D CA 1.548 55.573 54.000 0.042 0.000 0.837 255 D CB -0.148 40.718 40.800 0.110 0.000 0.989 255 D HN 0.221 nan 8.370 nan 0.000 0.469 256 S N 0.386 116.078 115.700 -0.013 0.000 2.370 256 S HA -0.132 4.339 4.470 0.003 0.000 0.226 256 S C 1.998 176.559 174.600 -0.064 0.000 1.033 256 S CA 0.898 59.077 58.200 -0.035 0.000 1.011 256 S CB -0.384 62.800 63.200 -0.026 0.000 0.852 256 S HN 0.446 nan 8.310 nan 0.000 0.457 257 I N -0.935 119.585 120.570 -0.083 0.000 3.564 257 I HA 0.223 4.394 4.170 0.003 0.000 0.294 257 I C 0.034 176.073 176.117 -0.129 0.000 1.289 257 I CA -0.028 61.213 61.300 -0.097 0.000 1.325 257 I CB -0.562 37.387 38.000 -0.085 0.000 1.039 257 I HN -0.064 nan 8.210 nan 0.000 0.474 258 S N 1.007 116.607 115.700 -0.167 0.000 3.550 258 S HA -0.099 4.372 4.470 0.003 0.000 0.372 258 S C 0.207 174.682 174.600 -0.208 0.000 0.966 258 S CA 0.519 58.610 58.200 -0.182 0.000 1.229 258 S CB -1.897 61.240 63.200 -0.105 0.000 0.917 258 S HN 0.450 nan 8.310 nan 0.000 0.496 259 V N 0.451 120.166 119.914 -0.333 0.000 2.713 259 V HA 0.408 4.530 4.120 0.003 0.000 0.307 259 V C 1.433 177.364 176.094 -0.271 0.000 1.052 259 V CA -0.395 61.762 62.300 -0.239 0.000 0.967 259 V CB 1.933 33.658 31.823 -0.163 0.000 1.019 259 V HN 0.535 nan 8.190 nan 0.000 0.459 260 T N 1.010 115.525 114.554 -0.065 0.000 2.990 260 T HA 0.105 4.457 4.350 0.003 0.000 0.237 260 T C 0.474 175.293 174.700 0.198 0.000 1.009 260 T CA 0.585 62.719 62.100 0.056 0.000 1.195 260 T CB 0.069 68.948 68.868 0.019 0.000 0.885 260 T HN 0.602 nan 8.240 nan 0.000 0.424 261 Q N 0.310 120.184 119.800 0.123 0.000 2.266 261 Q HA 0.720 5.062 4.340 0.003 0.000 0.261 261 Q C -1.202 174.941 176.000 0.239 0.000 0.985 261 Q CA -0.695 55.215 55.803 0.178 0.000 0.873 261 Q CB 2.218 30.933 28.738 -0.038 0.000 1.306 261 Q HN 0.443 nan 8.270 nan 0.000 0.447 262 A N 1.368 124.382 122.820 0.324 0.000 2.606 262 A HA 0.686 5.008 4.320 0.003 0.000 0.293 262 A C -1.390 176.244 177.584 0.083 0.000 1.082 262 A CA -0.521 51.637 52.037 0.202 0.000 0.685 262 A CB 1.625 20.731 19.000 0.176 0.000 1.284 262 A HN 0.412 nan 8.150 nan 0.000 0.408 263 V N 1.801 121.672 119.914 -0.072 0.000 2.459 263 V HA 0.545 4.667 4.120 0.003 0.000 0.295 263 V C -0.471 175.370 176.094 -0.423 0.000 1.029 263 V CA -0.231 61.859 62.300 -0.350 0.000 0.874 263 V CB 1.365 32.947 31.823 -0.401 0.000 0.985 263 V HN 0.672 nan 8.190 nan 0.000 0.438 264 I N 4.385 124.632 120.570 -0.538 0.000 2.465 264 I HA 0.515 4.686 4.170 0.003 0.000 0.291 264 I C -1.087 174.703 176.117 -0.546 0.000 1.014 264 I CA -0.308 60.734 61.300 -0.430 0.000 1.093 264 I CB 1.947 39.775 38.000 -0.287 0.000 1.267 264 I HN 0.419 nan 8.210 nan 0.000 0.431 265 F N 4.065 123.973 119.950 -0.070 0.000 2.469 265 F HA 0.548 5.076 4.527 0.002 0.000 0.332 265 F C 0.117 175.924 175.800 0.011 0.000 1.103 265 F CA -0.507 57.467 58.000 -0.044 0.000 0.979 265 F CB 1.664 40.648 39.000 -0.027 0.000 1.137 265 F HN 0.368 nan 8.300 nan 0.000 0.463 266 C N 1.479 120.904 119.300 0.209 0.000 2.719 266 C HA 0.259 4.721 4.460 0.003 0.000 0.327 266 C C 1.300 176.384 174.990 0.157 0.000 1.238 266 C CA -0.865 58.258 59.018 0.175 0.000 1.727 266 C CB 1.873 29.672 27.740 0.097 0.000 2.256 266 C HN 0.911 nan 8.230 nan 0.000 0.489 267 N N -0.195 118.587 118.700 0.136 0.000 2.463 267 N HA 0.003 4.745 4.740 0.003 0.000 0.181 267 N C 0.095 175.654 175.510 0.083 0.000 1.078 267 N CA 0.540 53.649 53.050 0.098 0.000 0.902 267 N CB 0.288 38.825 38.487 0.084 0.000 0.970 267 N HN 0.876 nan 8.380 nan 0.000 0.451 268 T N -2.991 111.617 114.554 0.091 0.000 2.916 268 T HA 0.267 4.618 4.350 0.003 0.000 0.305 268 T C 0.581 175.341 174.700 0.100 0.000 1.119 268 T CA -0.966 61.182 62.100 0.080 0.000 1.008 268 T CB 2.833 71.738 68.868 0.061 0.000 1.129 268 T HN -0.067 nan 8.240 nan 0.000 0.480 269 R N 1.163 121.725 120.500 0.104 0.000 2.105 269 R HA -0.090 4.251 4.340 0.003 0.000 0.239 269 R C 2.332 178.685 176.300 0.088 0.000 1.135 269 R CA 1.505 57.695 56.100 0.150 0.000 0.967 269 R CB -0.221 30.106 30.300 0.044 0.000 0.861 269 R HN 0.743 nan 8.270 nan 0.000 0.442 270 R N 0.539 121.058 120.500 0.031 0.000 2.091 270 R HA -0.189 4.152 4.340 0.003 0.000 0.238 270 R C 2.055 178.373 176.300 0.031 0.000 1.136 270 R CA 2.042 58.148 56.100 0.009 0.000 0.959 270 R CB -0.123 30.179 30.300 0.004 0.000 0.856 270 R HN 0.073 nan 8.270 nan 0.000 0.437 271 K N 0.013 120.444 120.400 0.051 0.000 2.097 271 K HA -0.050 4.272 4.320 0.003 0.000 0.205 271 K C 1.846 178.448 176.600 0.003 0.000 1.050 271 K CA 1.285 57.598 56.287 0.043 0.000 0.938 271 K CB -0.192 32.361 32.500 0.088 0.000 0.718 271 K HN 0.043 nan 8.250 nan 0.000 0.442 272 V N 1.582 121.527 119.914 0.051 0.000 2.255 272 V HA -0.271 3.850 4.120 0.003 0.000 0.247 272 V C 2.031 178.171 176.094 0.076 0.000 1.051 272 V CA 2.256 64.581 62.300 0.041 0.000 1.018 272 V CB -0.489 31.415 31.823 0.135 0.000 0.641 272 V HN 0.424 nan 8.190 nan 0.000 0.445 273 E N -0.175 120.124 120.200 0.165 0.000 2.077 273 E HA -0.257 4.095 4.350 0.003 0.000 0.193 273 E C 2.223 178.834 176.600 0.018 0.000 0.989 273 E CA 1.547 58.017 56.400 0.117 0.000 0.800 273 E CB -0.189 29.522 29.700 0.018 0.000 0.746 273 E HN 0.692 nan 8.360 nan 0.000 0.452 274 E N 0.547 120.740 120.200 -0.011 0.000 2.072 274 E HA -0.171 4.180 4.350 0.003 0.000 0.191 274 E C 2.131 178.679 176.600 -0.086 0.000 0.985 274 E CA 0.582 56.956 56.400 -0.044 0.000 0.801 274 E CB -0.036 29.644 29.700 -0.033 0.000 0.750 274 E HN 0.087 nan 8.360 nan 0.000 0.452 275 L N 0.893 122.047 121.223 -0.115 0.000 2.093 275 L HA -0.103 4.239 4.340 0.003 0.000 0.208 275 L C 2.132 178.928 176.870 -0.123 0.000 1.085 275 L CA 1.783 56.519 54.840 -0.173 0.000 0.755 275 L CB -0.561 41.279 42.059 -0.366 0.000 0.904 275 L HN -0.006 nan 8.230 nan 0.000 0.435 276 T N -0.905 113.591 114.554 -0.096 0.000 2.708 276 T HA -0.166 4.186 4.350 0.003 0.000 0.266 276 T C 1.728 176.407 174.700 -0.036 0.000 1.037 276 T CA 1.973 64.033 62.100 -0.066 0.000 1.146 276 T CB -0.465 68.385 68.868 -0.029 0.000 0.865 276 T HN 0.433 nan 8.240 nan 0.000 0.435 277 T N 1.960 116.493 114.554 -0.035 0.000 2.684 277 T HA -0.090 4.262 4.350 0.003 0.000 0.267 277 T C 2.051 176.723 174.700 -0.047 0.000 1.036 277 T CA 1.163 63.245 62.100 -0.031 0.000 1.148 277 T CB -0.185 68.661 68.868 -0.037 0.000 0.863 277 T HN 0.397 nan 8.240 nan 0.000 0.436 278 K N 0.539 120.871 120.400 -0.113 0.000 2.026 278 K HA 0.005 4.327 4.320 0.003 0.000 0.208 278 K C 2.335 178.925 176.600 -0.016 0.000 1.048 278 K CA 1.085 57.252 56.287 -0.199 0.000 0.929 278 K CB -0.430 31.721 32.500 -0.582 0.000 0.713 278 K HN 0.267 nan 8.250 nan 0.000 0.439 279 L N 0.573 121.831 121.223 0.057 0.000 2.012 279 L HA -0.239 4.103 4.340 0.003 0.000 0.210 279 L C 2.601 179.598 176.870 0.210 0.000 1.073 279 L CA 1.423 56.330 54.840 0.111 0.000 0.748 279 L CB -0.346 41.646 42.059 -0.111 0.000 0.891 279 L HN 0.188 nan 8.230 nan 0.000 0.431 280 R N -0.281 120.285 120.500 0.110 0.000 2.081 280 R HA -0.146 4.196 4.340 0.003 0.000 0.235 280 R C 2.109 178.476 176.300 0.113 0.000 1.131 280 R CA 1.505 57.670 56.100 0.110 0.000 0.960 280 R CB -0.365 29.968 30.300 0.054 0.000 0.856 280 R HN 0.425 nan 8.270 nan 0.000 0.436 281 N N 0.803 119.555 118.700 0.087 0.000 2.149 281 N HA -0.152 4.589 4.740 0.003 0.000 0.188 281 N C 0.754 176.333 175.510 0.116 0.000 1.019 281 N CA 1.198 54.292 53.050 0.073 0.000 0.857 281 N CB -0.281 38.229 38.487 0.037 0.000 0.997 281 N HN 0.144 nan 8.380 nan 0.000 0.426 282 D N 0.660 121.188 120.400 0.214 0.000 2.338 282 D HA 0.006 4.648 4.640 0.003 0.000 0.239 282 D C 0.461 176.854 176.300 0.154 0.000 1.095 282 D CA 0.230 54.393 54.000 0.272 0.000 0.888 282 D CB 0.165 41.284 40.800 0.531 0.000 0.899 282 D HN 0.034 nan 8.370 nan 0.000 0.525 283 K N -1.590 118.876 120.400 0.110 0.000 3.548 283 K HA -0.202 4.119 4.320 0.003 0.000 0.296 283 K C -0.051 176.530 176.600 -0.031 0.000 1.324 283 K CA 0.339 56.624 56.287 -0.003 0.000 0.976 283 K CB -2.216 30.228 32.500 -0.094 0.000 1.294 283 K HN 0.191 nan 8.250 nan 0.000 0.464 284 F N 2.404 122.341 119.950 -0.022 0.000 2.506 284 F HA 0.125 4.654 4.527 0.003 0.000 0.351 284 F C 1.642 177.418 175.800 -0.040 0.000 1.136 284 F CA 0.436 58.398 58.000 -0.064 0.000 1.298 284 F CB 0.371 39.291 39.000 -0.133 0.000 1.145 284 F HN -0.037 nan 8.300 nan 0.000 0.593 285 T N 0.887 115.531 114.554 0.149 0.000 2.743 285 T HA 0.584 4.936 4.350 0.003 0.000 0.293 285 T C -0.628 174.128 174.700 0.094 0.000 0.945 285 T CA -0.748 61.409 62.100 0.096 0.000 1.030 285 T CB 1.068 69.979 68.868 0.071 0.000 0.912 285 T HN 0.585 nan 8.240 nan 0.000 0.483 286 V N 2.251 122.198 119.914 0.056 0.000 2.925 286 V HA 0.773 4.895 4.120 0.003 0.000 0.311 286 V C -0.920 175.163 176.094 -0.017 0.000 1.104 286 V CA -0.515 61.788 62.300 0.006 0.000 0.954 286 V CB 2.563 34.360 31.823 -0.043 0.000 1.022 286 V HN 1.080 nan 8.190 nan 0.000 0.427 287 S N 4.015 119.676 115.700 -0.065 0.000 2.482 287 S HA 0.923 5.394 4.470 0.003 0.000 0.303 287 S C -0.430 174.050 174.600 -0.200 0.000 1.091 287 S CA -0.097 58.046 58.200 -0.095 0.000 1.057 287 S CB 1.637 64.795 63.200 -0.070 0.000 1.031 287 S HN 1.405 nan 8.310 nan 0.000 0.485 288 A N 3.035 125.722 122.820 -0.221 0.000 2.371 288 A HA 0.834 5.155 4.320 0.003 0.000 0.311 288 A C -0.901 176.362 177.584 -0.534 0.000 1.068 288 A CA -0.613 51.182 52.037 -0.402 0.000 0.744 288 A CB 0.662 19.424 19.000 -0.397 0.000 1.239 288 A HN 0.798 nan 8.150 nan 0.000 0.435 289 I N 2.008 122.215 120.570 -0.605 0.000 2.433 289 I HA 0.479 4.651 4.170 0.003 0.000 0.292 289 I C -1.260 174.516 176.117 -0.568 0.000 1.001 289 I CA -0.480 60.542 61.300 -0.463 0.000 1.119 289 I CB 1.694 39.556 38.000 -0.231 0.000 1.289 289 I HN 0.688 nan 8.210 nan 0.000 0.438 290 Y N 2.790 123.079 120.300 -0.019 0.000 2.570 290 Y HA 0.289 4.841 4.550 0.003 0.000 0.345 290 Y C 1.269 177.166 175.900 -0.006 0.000 1.014 290 Y CA -0.810 57.283 58.100 -0.010 0.000 1.063 290 Y CB 1.661 40.113 38.460 -0.013 0.000 1.272 290 Y HN 0.441 nan 8.280 nan 0.000 0.477 291 S N -0.061 115.740 115.700 0.168 0.000 2.399 291 S HA -0.157 4.315 4.470 0.003 0.000 0.231 291 S C 0.927 175.573 174.600 0.076 0.000 1.022 291 S CA 1.498 59.751 58.200 0.087 0.000 0.983 291 S CB -0.169 63.068 63.200 0.062 0.000 0.803 291 S HN 0.714 nan 8.310 nan 0.000 0.480 292 D N 1.199 121.652 120.400 0.088 0.000 2.392 292 D HA 0.026 4.667 4.640 0.003 0.000 0.228 292 D C 0.137 176.472 176.300 0.057 0.000 1.003 292 D CA 0.436 54.466 54.000 0.050 0.000 0.917 292 D CB -0.130 40.678 40.800 0.014 0.000 0.890 292 D HN 0.371 nan 8.370 nan 0.000 0.532 293 L N 2.761 124.034 121.223 0.084 0.000 2.305 293 L HA 0.254 4.595 4.340 0.003 0.000 0.281 293 L C -1.932 174.962 176.870 0.040 0.000 1.085 293 L CA -1.762 53.119 54.840 0.068 0.000 0.813 293 L CB 0.953 43.061 42.059 0.081 0.000 1.157 293 L HN -0.250 nan 8.230 nan 0.000 0.436 294 P HA 0.015 nan 4.420 nan 0.000 0.274 294 P C -0.034 177.277 177.300 0.018 0.000 1.231 294 P CA -0.414 62.698 63.100 0.020 0.000 0.790 294 P CB 1.125 32.835 31.700 0.017 0.000 0.951 295 Q N 1.899 121.707 119.800 0.014 0.000 2.197 295 Q HA -0.278 4.063 4.340 0.003 0.000 0.211 295 Q C 2.262 178.269 176.000 0.011 0.000 0.993 295 Q CA 2.412 58.222 55.803 0.011 0.000 0.883 295 Q CB -0.713 28.031 28.738 0.009 0.000 0.916 295 Q HN 0.593 nan 8.270 nan 0.000 0.418 296 Q N -0.572 119.235 119.800 0.012 0.000 2.061 296 Q HA -0.256 4.085 4.340 0.003 0.000 0.204 296 Q C 1.838 177.846 176.000 0.014 0.000 0.984 296 Q CA 1.854 57.665 55.803 0.012 0.000 0.846 296 Q CB -0.260 28.485 28.738 0.012 0.000 0.902 296 Q HN 0.389 nan 8.270 nan 0.000 0.421 297 E N 0.416 120.625 120.200 0.016 0.000 2.110 297 E HA -0.161 4.191 4.350 0.003 0.000 0.193 297 E C 1.934 178.542 176.600 0.012 0.000 0.988 297 E CA 1.442 57.853 56.400 0.019 0.000 0.804 297 E CB 0.028 29.745 29.700 0.028 0.000 0.745 297 E HN 0.359 nan 8.360 nan 0.000 0.458 298 R N 0.146 120.651 120.500 0.009 0.000 2.066 298 R HA -0.087 4.254 4.340 0.003 0.000 0.232 298 R C 1.831 178.133 176.300 0.002 0.000 1.131 298 R CA 1.434 57.533 56.100 -0.002 0.000 0.955 298 R CB -0.277 30.022 30.300 -0.002 0.000 0.851 298 R HN 0.200 nan 8.270 nan 0.000 0.432 299 D N -0.213 120.192 120.400 0.009 0.000 2.178 299 D HA -0.104 4.538 4.640 0.003 0.000 0.201 299 D C 1.704 178.016 176.300 0.019 0.000 0.980 299 D CA 1.315 55.324 54.000 0.015 0.000 0.842 299 D CB -0.205 40.603 40.800 0.014 0.000 0.948 299 D HN 0.165 nan 8.370 nan 0.000 0.472 300 T N 1.117 115.681 114.554 0.017 0.000 2.737 300 T HA -0.065 4.286 4.350 0.003 0.000 0.265 300 T C 1.973 176.687 174.700 0.025 0.000 1.038 300 T CA 0.317 62.429 62.100 0.020 0.000 1.144 300 T CB 0.028 68.906 68.868 0.017 0.000 0.866 300 T HN 0.058 nan 8.240 nan 0.000 0.434 301 I N 1.553 122.132 120.570 0.015 0.000 2.151 301 I HA -0.159 4.013 4.170 0.003 0.000 0.243 301 I C 2.406 178.548 176.117 0.040 0.000 1.080 301 I CA 1.510 62.816 61.300 0.009 0.000 1.339 301 I CB -1.077 36.903 38.000 -0.033 0.000 1.039 301 I HN 0.282 nan 8.210 nan 0.000 0.409 302 M N 0.769 120.393 119.600 0.039 0.000 2.117 302 M HA -0.202 4.280 4.480 0.003 0.000 0.262 302 M C 2.600 178.971 176.300 0.118 0.000 1.065 302 M CA 2.275 57.627 55.300 0.087 0.000 1.114 302 M CB -1.467 31.168 32.600 0.059 0.000 1.361 302 M HN 0.371 nan 8.290 nan 0.000 0.408 303 K N 0.401 120.843 120.400 0.070 0.000 2.097 303 K HA -0.180 4.142 4.320 0.003 0.000 0.206 303 K C 1.804 178.440 176.600 0.059 0.000 1.049 303 K CA 1.948 58.266 56.287 0.053 0.000 0.933 303 K CB -1.139 31.380 32.500 0.032 0.000 0.717 303 K HN 0.504 nan 8.250 nan 0.000 0.442 304 E N -0.955 119.290 120.200 0.074 0.000 2.085 304 E HA -0.126 4.226 4.350 0.003 0.000 0.194 304 E C 1.769 178.443 176.600 0.123 0.000 0.994 304 E CA 1.521 57.968 56.400 0.078 0.000 0.801 304 E CB -0.292 29.451 29.700 0.072 0.000 0.743 304 E HN 0.577 nan 8.360 nan 0.000 0.453 305 F N 1.133 121.072 119.950 -0.018 0.000 2.098 305 F HA 0.032 4.560 4.527 0.002 0.000 0.294 305 F C 2.100 177.893 175.800 -0.010 0.000 1.107 305 F CA 1.364 59.352 58.000 -0.019 0.000 1.234 305 F CB -0.206 38.775 39.000 -0.033 0.000 1.002 305 F HN -0.098 nan 8.300 nan 0.000 0.472 306 R N 0.099 120.587 120.500 -0.020 0.000 2.127 306 R HA -0.148 4.193 4.340 0.003 0.000 0.238 306 R C 2.287 178.508 176.300 -0.131 0.000 1.134 306 R CA 1.566 57.590 56.100 -0.126 0.000 0.975 306 R CB -1.108 29.185 30.300 -0.012 0.000 0.865 306 R HN 0.466 nan 8.270 nan 0.000 0.447 307 S N -1.035 114.621 115.700 -0.073 0.000 2.527 307 S HA 0.073 4.544 4.470 0.003 0.000 0.222 307 S C 1.450 176.005 174.600 -0.075 0.000 0.985 307 S CA 0.652 58.818 58.200 -0.057 0.000 0.921 307 S CB 0.518 63.705 63.200 -0.021 0.000 0.772 307 S HN 0.512 nan 8.310 nan 0.000 0.529 308 G N 0.790 109.520 108.800 -0.116 0.000 2.176 308 G HA2 -0.335 3.626 3.960 0.003 0.000 0.253 308 G HA3 -0.335 3.626 3.960 0.003 0.000 0.253 308 G C 0.976 175.857 174.900 -0.032 0.000 0.979 308 G CA 0.742 45.779 45.100 -0.105 0.000 0.641 308 G HN 0.726 nan 8.290 nan 0.000 0.530 309 S N -0.561 115.136 115.700 -0.005 0.000 2.383 309 S HA 0.156 4.627 4.470 0.003 0.000 0.229 309 S C 1.266 175.896 174.600 0.049 0.000 1.030 309 S CA 1.943 60.156 58.200 0.021 0.000 1.002 309 S CB -0.122 63.095 63.200 0.027 0.000 0.829 309 S HN 0.854 nan 8.310 nan 0.000 0.467 310 S N 0.352 116.104 115.700 0.087 0.000 2.473 310 S HA 0.484 4.955 4.470 0.003 0.000 0.307 310 S C 0.426 175.143 174.600 0.195 0.000 1.094 310 S CA -0.844 57.442 58.200 0.143 0.000 1.070 310 S CB 1.832 65.142 63.200 0.184 0.000 1.019 310 S HN 0.369 nan 8.310 nan 0.000 0.480 311 R N 1.191 121.797 120.500 0.177 0.000 2.161 311 R HA 0.276 4.618 4.340 0.003 0.000 0.213 311 R C -0.071 176.434 176.300 0.342 0.000 1.055 311 R CA 0.820 57.045 56.100 0.209 0.000 0.996 311 R CB -0.007 30.414 30.300 0.202 0.000 0.901 311 R HN 0.520 nan 8.270 nan 0.000 0.456 312 I N 1.388 122.102 120.570 0.239 0.000 2.465 312 I HA 0.237 4.408 4.170 0.003 0.000 0.291 312 I C -1.209 174.836 176.117 -0.120 0.000 1.014 312 I CA -1.205 60.149 61.300 0.090 0.000 1.093 312 I CB 2.282 40.237 38.000 -0.075 0.000 1.267 312 I HN -0.120 nan 8.210 nan 0.000 0.431 313 L N 8.173 129.118 121.223 -0.464 0.000 2.313 313 L HA 0.642 4.984 4.340 0.003 0.000 0.283 313 L C -1.002 175.542 176.870 -0.543 0.000 1.013 313 L CA -0.069 54.339 54.840 -0.720 0.000 0.816 313 L CB 1.095 42.291 42.059 -1.438 0.000 1.236 313 L HN 0.397 nan 8.230 nan 0.000 0.419 314 I N 4.053 124.362 120.570 -0.435 0.000 2.465 314 I HA 0.561 4.732 4.170 0.003 0.000 0.291 314 I C -0.128 175.764 176.117 -0.374 0.000 1.014 314 I CA -0.352 60.709 61.300 -0.397 0.000 1.093 314 I CB 1.905 39.721 38.000 -0.306 0.000 1.267 314 I HN 0.663 nan 8.210 nan 0.000 0.431 315 S N 3.034 118.546 115.700 -0.314 0.000 2.697 315 S HA 0.688 5.160 4.470 0.003 0.000 0.289 315 S C -0.382 174.275 174.600 0.094 0.000 1.149 315 S CA -0.457 57.665 58.200 -0.131 0.000 0.850 315 S CB 1.941 65.124 63.200 -0.028 0.000 1.151 315 S HN 0.719 nan 8.310 nan 0.000 0.491 316 T N -0.558 114.067 114.554 0.120 0.000 2.902 316 T HA 0.332 4.684 4.350 0.003 0.000 0.280 316 T C 1.002 175.788 174.700 0.144 0.000 0.992 316 T CA -0.376 61.811 62.100 0.145 0.000 1.015 316 T CB 0.886 69.820 68.868 0.110 0.000 1.044 316 T HN 0.682 nan 8.240 nan 0.000 0.520 317 D N -0.272 120.172 120.400 0.075 0.000 2.104 317 D HA -0.157 4.484 4.640 0.003 0.000 0.194 317 D C 1.820 178.087 176.300 -0.055 0.000 0.994 317 D CA 1.005 54.987 54.000 -0.030 0.000 0.830 317 D CB 0.017 40.816 40.800 -0.000 0.000 0.959 317 D HN 0.385 nan 8.370 nan 0.000 0.452 318 L N 0.724 121.943 121.223 -0.006 0.000 2.127 318 L HA -0.086 4.256 4.340 0.003 0.000 0.211 318 L C 2.213 179.068 176.870 -0.025 0.000 1.089 318 L CA 1.250 56.083 54.840 -0.012 0.000 0.757 318 L CB -0.358 41.708 42.059 0.012 0.000 0.899 318 L HN 0.155 nan 8.230 nan 0.000 0.434 319 L N -1.777 119.443 121.223 -0.004 0.000 2.592 319 L HA 0.157 4.499 4.340 0.003 0.000 0.227 319 L C 2.390 179.256 176.870 -0.007 0.000 1.127 319 L CA 0.398 55.238 54.840 0.001 0.000 0.884 319 L CB -0.647 41.430 42.059 0.031 0.000 1.065 319 L HN 0.205 nan 8.230 nan 0.000 0.457 320 A N 2.049 124.816 122.820 -0.090 0.000 1.884 320 A HA -0.274 4.047 4.320 0.003 0.000 0.219 320 A C 2.433 179.936 177.584 -0.133 0.000 1.197 320 A CA 2.368 54.263 52.037 -0.236 0.000 0.637 320 A CB -0.537 18.040 19.000 -0.706 0.000 0.827 320 A HN 0.581 nan 8.150 nan 0.000 0.450 321 R N -0.977 119.404 120.500 -0.198 0.000 2.115 321 R HA -0.001 4.341 4.340 0.003 0.000 0.230 321 R C 1.960 178.175 176.300 -0.142 0.000 1.111 321 R CA 1.502 57.434 56.100 -0.280 0.000 0.976 321 R CB -0.919 29.036 30.300 -0.574 0.000 0.870 321 R HN 0.353 nan 8.270 nan 0.000 0.445 322 G N 1.430 110.176 108.800 -0.089 0.000 2.813 322 G HA2 0.111 4.072 3.960 0.003 0.000 0.209 322 G HA3 0.111 4.072 3.960 0.003 0.000 0.209 322 G C 0.629 175.524 174.900 -0.007 0.000 1.150 322 G CA -0.236 44.837 45.100 -0.045 0.000 0.785 322 G HN 0.144 nan 8.290 nan 0.000 0.535 323 I N 1.590 122.173 120.570 0.022 0.000 2.352 323 I HA 0.077 4.248 4.170 0.003 0.000 0.290 323 I C -0.415 175.736 176.117 0.058 0.000 1.036 323 I CA -0.477 60.852 61.300 0.049 0.000 1.336 323 I CB 1.439 39.502 38.000 0.104 0.000 1.407 323 I HN -0.091 nan 8.210 nan 0.000 0.497 324 D N 7.822 128.248 120.400 0.045 0.000 2.608 324 D HA 0.059 4.700 4.640 0.003 0.000 0.224 324 D C -0.052 176.294 176.300 0.076 0.000 1.123 324 D CA -0.287 53.745 54.000 0.054 0.000 1.030 324 D CB 0.291 41.118 40.800 0.043 0.000 1.093 324 D HN 0.274 nan 8.370 nan 0.000 0.497 325 V N 1.670 121.638 119.914 0.090 0.000 2.458 325 V HA 0.013 4.134 4.120 0.003 0.000 0.287 325 V C 0.949 177.106 176.094 0.105 0.000 1.009 325 V CA -0.446 61.920 62.300 0.110 0.000 1.091 325 V CB 0.393 32.283 31.823 0.112 0.000 0.960 325 V HN 0.192 nan 8.190 nan 0.000 0.476 326 Q N 4.022 123.896 119.800 0.122 0.000 0.873 326 Q HA 0.040 4.381 4.340 0.003 0.000 0.901 326 Q C 1.137 177.175 176.000 0.063 0.000 0.861 326 Q CA 1.515 57.365 55.803 0.079 0.000 0.867 326 Q CB -0.195 28.580 28.738 0.063 0.000 1.601 326 Q HN 0.904 nan 8.270 nan 0.000 0.144 327 Q N 0.137 119.964 119.800 0.045 0.000 2.286 327 Q HA 0.267 4.609 4.340 0.003 0.000 0.281 327 Q C -0.939 175.085 176.000 0.040 0.000 0.897 327 Q CA -0.331 55.493 55.803 0.035 0.000 1.023 327 Q CB 0.577 29.326 28.738 0.019 0.000 1.151 327 Q HN 0.118 nan 8.270 nan 0.000 0.445 328 V N 2.027 121.982 119.914 0.069 0.000 2.584 328 V HA -0.136 3.986 4.120 0.003 0.000 0.303 328 V C 1.496 177.629 176.094 0.064 0.000 1.035 328 V CA 1.173 63.525 62.300 0.085 0.000 1.172 328 V CB 0.949 32.864 31.823 0.153 0.000 0.896 328 V HN 0.544 nan 8.190 nan 0.000 0.486 329 S N 4.395 120.126 115.700 0.052 0.000 2.527 329 S HA 0.131 4.603 4.470 0.003 0.000 0.222 329 S C 0.138 174.771 174.600 0.056 0.000 0.985 329 S CA 0.102 58.329 58.200 0.045 0.000 0.921 329 S CB -0.045 63.173 63.200 0.030 0.000 0.772 329 S HN 0.546 nan 8.310 nan 0.000 0.529 330 L N 1.493 122.755 121.223 0.065 0.000 2.439 330 L HA 0.698 5.040 4.340 0.003 0.000 0.270 330 L C -1.405 175.498 176.870 0.054 0.000 0.972 330 L CA -0.662 54.217 54.840 0.065 0.000 0.836 330 L CB 2.167 44.263 42.059 0.062 0.000 1.255 330 L HN 0.005 nan 8.230 nan 0.000 0.404 331 V N 6.383 126.327 119.914 0.051 0.000 2.495 331 V HA 0.563 4.684 4.120 0.003 0.000 0.298 331 V C -0.211 175.898 176.094 0.025 0.000 1.031 331 V CA -0.395 61.921 62.300 0.027 0.000 0.871 331 V CB 1.917 33.791 31.823 0.085 0.000 0.988 331 V HN 0.628 nan 8.190 nan 0.000 0.432 332 I N 4.228 124.775 120.570 -0.039 0.000 2.418 332 I HA 0.416 4.587 4.170 0.003 0.000 0.287 332 I C -0.279 175.806 176.117 -0.053 0.000 1.008 332 I CA -0.496 60.749 61.300 -0.091 0.000 1.104 332 I CB 1.812 39.685 38.000 -0.213 0.000 1.264 332 I HN 0.500 nan 8.210 nan 0.000 0.438 333 N N 5.773 124.470 118.700 -0.005 0.000 2.602 333 N HA 0.061 4.802 4.740 0.003 0.000 0.238 333 N C 0.561 176.063 175.510 -0.014 0.000 1.084 333 N CA -0.106 53.001 53.050 0.096 0.000 0.952 333 N CB 0.715 39.310 38.487 0.181 0.000 1.244 333 N HN 0.582 nan 8.380 nan 0.000 0.512 334 Y N 1.305 121.513 120.300 -0.154 0.000 2.274 334 Y HA -0.142 4.410 4.550 0.003 0.000 0.290 334 Y C -0.066 175.899 175.900 0.109 0.000 1.145 334 Y CA 1.285 59.305 58.100 -0.133 0.000 1.203 334 Y CB 0.440 38.864 38.460 -0.060 0.000 0.984 334 Y HN 0.327 nan 8.280 nan 0.000 0.533 335 D N -0.039 120.500 120.400 0.233 0.000 2.362 335 D HA 0.206 4.847 4.640 0.003 0.000 0.247 335 D C -1.304 175.083 176.300 0.146 0.000 1.050 335 D CA -0.574 53.533 54.000 0.178 0.000 0.839 335 D CB 2.020 42.933 40.800 0.187 0.000 1.283 335 D HN -0.020 nan 8.370 nan 0.000 0.477 336 L N 3.397 124.688 121.223 0.113 0.000 2.410 336 L HA 0.313 4.654 4.340 0.003 0.000 0.273 336 L C -2.374 174.541 176.870 0.075 0.000 1.152 336 L CA -1.116 53.780 54.840 0.094 0.000 0.855 336 L CB 0.405 42.491 42.059 0.045 0.000 1.129 336 L HN 0.118 nan 8.230 nan 0.000 0.463 337 P HA 0.043 nan 4.420 nan 0.000 0.263 337 P C -0.420 176.887 177.300 0.012 0.000 1.195 337 P CA 0.307 63.444 63.100 0.062 0.000 0.762 337 P CB 0.809 32.578 31.700 0.115 0.000 0.799 338 A N 3.613 126.437 122.820 0.007 0.000 2.030 338 A HA -0.031 4.290 4.320 0.003 0.000 0.215 338 A C 1.097 178.660 177.584 -0.035 0.000 1.164 338 A CA 0.699 52.729 52.037 -0.011 0.000 0.697 338 A CB -0.563 18.438 19.000 0.003 0.000 0.827 338 A HN 0.551 nan 8.150 nan 0.000 0.457 339 N N 0.490 119.170 118.700 -0.034 0.000 2.500 339 N HA 0.184 4.925 4.740 0.003 0.000 0.236 339 N C 0.448 175.893 175.510 -0.109 0.000 1.022 339 N CA -0.143 52.871 53.050 -0.059 0.000 0.935 339 N CB 0.570 39.040 38.487 -0.028 0.000 1.147 339 N HN 0.246 nan 8.380 nan 0.000 0.512 340 K N 1.321 121.581 120.400 -0.234 0.000 2.127 340 K HA -0.214 4.108 4.320 0.003 0.000 0.208 340 K C 1.204 177.535 176.600 -0.449 0.000 1.047 340 K CA 1.152 57.169 56.287 -0.450 0.000 0.927 340 K CB 0.159 32.117 32.500 -0.903 0.000 0.716 340 K HN 0.548 nan 8.250 nan 0.000 0.450 341 E N 1.415 121.395 120.200 -0.367 0.000 2.072 341 E HA -0.182 4.169 4.350 0.003 0.000 0.191 341 E C 1.631 178.275 176.600 0.073 0.000 0.985 341 E CA 1.041 57.385 56.400 -0.094 0.000 0.801 341 E CB -0.141 29.572 29.700 0.022 0.000 0.750 341 E HN 0.165 nan 8.360 nan 0.000 0.452 342 N N -0.122 118.608 118.700 0.051 0.000 2.443 342 N HA -0.173 4.568 4.740 0.003 0.000 0.184 342 N C 1.538 177.047 175.510 -0.002 0.000 1.037 342 N CA 0.478 53.576 53.050 0.080 0.000 0.896 342 N CB -0.416 38.087 38.487 0.027 0.000 0.959 342 N HN 0.207 nan 8.380 nan 0.000 0.442 343 Y N 1.186 121.427 120.300 -0.097 0.000 2.151 343 Y HA -0.216 4.335 4.550 0.002 0.000 0.284 343 Y C 1.602 177.343 175.900 -0.266 0.000 1.166 343 Y CA 1.743 59.745 58.100 -0.163 0.000 1.163 343 Y CB -0.412 37.961 38.460 -0.146 0.000 0.974 343 Y HN 0.174 nan 8.280 nan 0.000 0.511 344 I N -2.269 118.034 120.570 -0.446 0.000 3.176 344 I HA -0.140 4.031 4.170 0.003 0.000 0.275 344 I C 1.409 177.215 176.117 -0.518 0.000 1.298 344 I CA 1.252 62.198 61.300 -0.590 0.000 1.445 344 I CB -1.049 36.704 38.000 -0.412 0.000 1.075 344 I HN 0.175 nan 8.210 nan 0.000 0.482 345 H N 1.335 120.256 119.070 -0.248 0.000 2.551 345 H HA 0.345 4.903 4.556 0.003 0.000 0.271 345 H C 0.806 175.918 175.328 -0.360 0.000 0.984 345 H CA 0.213 56.123 56.048 -0.230 0.000 1.164 345 H CB 0.230 29.880 29.762 -0.186 0.000 1.437 345 H HN 0.419 nan 8.280 nan 0.000 0.550 346 R N 1.146 121.417 120.500 -0.381 0.000 2.700 346 R HA 0.230 4.572 4.340 0.003 0.000 0.377 346 R C 0.783 176.945 176.300 -0.230 0.000 1.130 346 R CA 0.048 55.868 56.100 -0.467 0.000 1.055 346 R CB 0.295 30.276 30.300 -0.531 0.000 1.387 346 R HN 0.248 nan 8.270 nan 0.000 0.580 347 I N -4.550 115.881 120.570 -0.231 0.000 4.160 347 I HA 0.464 4.635 4.170 0.003 0.000 0.325 347 I C 0.448 176.536 176.117 -0.047 0.000 1.455 347 I CA -0.473 60.718 61.300 -0.182 0.000 1.142 347 I CB 0.917 38.686 38.000 -0.385 0.000 1.262 347 I HN 0.150 nan 8.210 nan 0.000 0.483 348 G N 2.462 111.278 108.800 0.026 0.000 2.698 348 G HA2 -0.159 3.803 3.960 0.003 0.000 0.225 348 G HA3 -0.159 3.803 3.960 0.003 0.000 0.225 348 G C -0.081 174.830 174.900 0.019 0.000 1.345 348 G CA -0.371 44.759 45.100 0.051 0.000 0.871 348 G HN 0.272 nan 8.290 nan 0.000 0.540 349 R N 0.503 121.021 120.500 0.031 0.000 2.596 349 R HA 0.437 4.778 4.340 0.003 0.000 0.369 349 R C 1.532 177.843 176.300 0.017 0.000 1.042 349 R CA 1.029 57.142 56.100 0.022 0.000 1.120 349 R CB 0.396 30.717 30.300 0.035 0.000 1.353 349 R HN 2.343 nan 8.270 nan 0.000 0.564 350 G N 0.168 108.978 108.800 0.017 0.000 2.184 350 G HA2 -0.185 3.776 3.960 0.003 0.000 0.206 350 G HA3 -0.185 3.776 3.960 0.003 0.000 0.206 350 G C 0.571 175.485 174.900 0.023 0.000 0.995 350 G CA 0.123 45.233 45.100 0.016 0.000 0.651 350 G HN 0.660 nan 8.290 nan 0.000 0.511 358 V N 0.976 120.940 119.914 0.084 0.000 2.588 358 V HA 0.878 4.999 4.120 0.003 0.000 0.304 358 V C 0.216 176.388 176.094 0.129 0.000 1.042 358 V CA -0.431 61.954 62.300 0.142 0.000 0.877 358 V CB 1.769 33.702 31.823 0.183 0.000 0.996 358 V HN 1.484 nan 8.190 nan 0.000 0.425 359 A N 6.013 128.922 122.820 0.148 0.000 2.330 359 A HA 0.910 5.231 4.320 0.003 0.000 0.313 359 A C -0.945 176.773 177.584 0.224 0.000 1.124 359 A CA -0.450 51.666 52.037 0.132 0.000 0.774 359 A CB 0.838 19.872 19.000 0.057 0.000 1.198 359 A HN 0.754 nan 8.150 nan 0.000 0.465 360 I N 2.302 122.988 120.570 0.195 0.000 2.406 360 I HA 0.256 4.427 4.170 0.003 0.000 0.290 360 I C -0.654 175.583 176.117 0.200 0.000 0.999 360 I CA -0.548 60.899 61.300 0.245 0.000 1.124 360 I CB 2.095 40.218 38.000 0.205 0.000 1.289 360 I HN 0.708 nan 8.210 nan 0.000 0.441 361 N N 5.874 124.757 118.700 0.304 0.000 2.408 361 N HA 0.436 5.177 4.740 0.003 0.000 0.280 361 N C -1.161 174.615 175.510 0.444 0.000 1.002 361 N CA -0.552 52.678 53.050 0.299 0.000 0.907 361 N CB 1.197 39.860 38.487 0.293 0.000 1.161 361 N HN 0.274 nan 8.380 nan 0.000 0.488 362 F N 2.165 122.179 119.950 0.106 0.000 2.424 362 F HA 0.317 4.845 4.527 0.002 0.000 0.356 362 F C 0.476 176.299 175.800 0.038 0.000 1.110 362 F CA -1.278 56.746 58.000 0.041 0.000 1.161 362 F CB 0.487 39.429 39.000 -0.096 0.000 1.115 362 F HN 0.094 nan 8.300 nan 0.000 0.507 363 V N 0.583 120.622 119.914 0.208 0.000 2.823 363 V HA 0.870 4.992 4.120 0.003 0.000 0.312 363 V C -0.223 175.903 176.094 0.054 0.000 1.072 363 V CA -0.792 61.571 62.300 0.105 0.000 0.937 363 V CB 1.301 33.159 31.823 0.058 0.000 1.013 363 V HN 0.749 nan 8.190 nan 0.000 0.430 364 T N -0.164 114.404 114.554 0.024 0.000 2.937 364 T HA 0.403 4.755 4.350 0.003 0.000 0.283 364 T C 0.748 175.452 174.700 0.007 0.000 1.012 364 T CA 0.015 62.120 62.100 0.008 0.000 0.997 364 T CB 1.088 69.951 68.868 -0.009 0.000 1.136 364 T HN 0.690 nan 8.240 nan 0.000 0.551 365 N N -0.097 118.608 118.700 0.007 0.000 2.272 365 N HA -0.129 4.612 4.740 0.003 0.000 0.185 365 N C 1.736 177.242 175.510 -0.007 0.000 1.014 365 N CA 0.966 54.019 53.050 0.005 0.000 0.870 365 N CB -0.025 38.467 38.487 0.008 0.000 0.975 365 N HN 0.791 nan 8.380 nan 0.000 0.433 366 E N 0.291 120.486 120.200 -0.009 0.000 2.358 366 E HA -0.111 4.240 4.350 0.003 0.000 0.195 366 E C 0.415 177.007 176.600 -0.015 0.000 1.010 366 E CA 0.752 57.146 56.400 -0.011 0.000 0.856 366 E CB 0.345 30.039 29.700 -0.009 0.000 0.795 366 E HN 0.296 nan 8.360 nan 0.000 0.504 367 D N -0.493 119.898 120.400 -0.016 0.000 2.388 367 D HA -0.060 4.581 4.640 0.003 0.000 0.208 367 D C 1.736 178.003 176.300 -0.055 0.000 1.035 367 D CA 0.124 54.109 54.000 -0.025 0.000 0.875 367 D CB 0.182 40.978 40.800 -0.007 0.000 0.984 367 D HN 0.039 nan 8.370 nan 0.000 0.508 368 V N 1.203 121.080 119.914 -0.062 0.000 2.317 368 V HA -0.253 3.868 4.120 0.003 0.000 0.251 368 V C 2.074 178.098 176.094 -0.117 0.000 1.065 368 V CA 2.688 64.920 62.300 -0.115 0.000 1.049 368 V CB -0.702 31.070 31.823 -0.084 0.000 0.651 368 V HN 0.271 nan 8.190 nan 0.000 0.450 369 G N -0.974 107.783 108.800 -0.073 0.000 2.453 369 G HA2 -0.241 3.720 3.960 0.003 0.000 0.215 369 G HA3 -0.241 3.720 3.960 0.003 0.000 0.215 369 G C 1.830 176.689 174.900 -0.068 0.000 1.201 369 G CA 1.130 46.193 45.100 -0.061 0.000 0.784 369 G HN 0.853 nan 8.290 nan 0.000 0.545 370 A N 0.546 123.329 122.820 -0.062 0.000 1.997 370 A HA -0.159 4.163 4.320 0.003 0.000 0.221 370 A C 2.367 179.892 177.584 -0.098 0.000 1.172 370 A CA 2.300 54.298 52.037 -0.065 0.000 0.645 370 A CB -0.449 18.517 19.000 -0.056 0.000 0.813 370 A HN 0.516 nan 8.150 nan 0.000 0.454 371 M N -1.124 118.399 119.600 -0.129 0.000 2.117 371 M HA -0.179 4.303 4.480 0.003 0.000 0.262 371 M C 2.084 178.288 176.300 -0.160 0.000 1.065 371 M CA 1.639 56.830 55.300 -0.182 0.000 1.114 371 M CB -0.118 32.329 32.600 -0.254 0.000 1.361 371 M HN 0.253 nan 8.290 nan 0.000 0.408 372 R N 0.858 121.281 120.500 -0.129 0.000 2.081 372 R HA -0.094 4.247 4.340 0.003 0.000 0.235 372 R C 1.967 178.241 176.300 -0.043 0.000 1.131 372 R CA 1.438 57.487 56.100 -0.084 0.000 0.960 372 R CB -1.361 28.900 30.300 -0.066 0.000 0.856 372 R HN 0.532 nan 8.270 nan 0.000 0.436 373 E N 0.989 121.168 120.200 -0.035 0.000 2.118 373 E HA -0.146 4.206 4.350 0.003 0.000 0.195 373 E C 2.241 178.865 176.600 0.040 0.000 0.992 373 E CA 0.705 57.109 56.400 0.007 0.000 0.804 373 E CB -0.292 29.409 29.700 0.002 0.000 0.741 373 E HN 0.328 nan 8.360 nan 0.000 0.458 374 L N 0.820 122.026 121.223 -0.028 0.000 2.017 374 L HA -0.200 4.141 4.340 0.003 0.000 0.208 374 L C 2.366 179.297 176.870 0.101 0.000 1.073 374 L CA 1.327 56.154 54.840 -0.021 0.000 0.745 374 L CB -0.331 41.564 42.059 -0.274 0.000 0.894 374 L HN 0.123 nan 8.230 nan 0.000 0.432 375 E N -0.265 119.944 120.200 0.015 0.000 2.209 375 E HA -0.243 4.108 4.350 0.003 0.000 0.196 375 E C 2.092 178.752 176.600 0.100 0.000 0.993 375 E CA 1.080 57.513 56.400 0.055 0.000 0.819 375 E CB 0.090 29.794 29.700 0.006 0.000 0.745 375 E HN 0.465 nan 8.360 nan 0.000 0.477 376 K N -0.090 120.363 120.400 0.087 0.000 2.067 376 K HA -0.038 4.283 4.320 0.003 0.000 0.203 376 K C 1.880 178.521 176.600 0.068 0.000 1.048 376 K CA 0.496 56.820 56.287 0.061 0.000 0.954 376 K CB -0.184 32.336 32.500 0.033 0.000 0.737 376 K HN 0.010 nan 8.250 nan 0.000 0.444 377 F N 1.045 120.958 119.950 -0.062 0.000 2.154 377 F HA -0.200 4.328 4.527 0.003 0.000 0.301 377 F C 0.443 176.052 175.800 -0.318 0.000 1.087 377 F CA 1.389 59.273 58.000 -0.193 0.000 1.274 377 F CB 0.057 38.923 39.000 -0.223 0.000 1.009 377 F HN -0.089 nan 8.300 nan 0.000 0.485 378 Y N -1.459 118.977 120.300 0.227 0.000 2.654 378 Y HA 0.294 4.845 4.550 0.001 0.000 0.327 378 Y C 1.033 176.968 175.900 0.057 0.000 1.122 378 Y CA -0.486 57.700 58.100 0.144 0.000 1.227 378 Y CB 0.892 39.460 38.460 0.180 0.000 1.370 378 Y HN -0.190 nan 8.280 nan 0.000 0.528 379 S N -1.038 114.791 115.700 0.216 0.000 2.484 379 S HA 0.260 4.732 4.470 0.003 0.000 0.242 379 S C -0.198 174.464 174.600 0.103 0.000 1.158 379 S CA -0.400 57.865 58.200 0.110 0.000 1.162 379 S CB -0.231 63.007 63.200 0.064 0.000 0.850 379 S HN 0.622 nan 8.310 nan 0.000 0.477 380 T N 0.685 115.317 114.554 0.129 0.000 2.919 380 T HA 0.469 4.821 4.350 0.003 0.000 0.282 380 T C -1.468 173.264 174.700 0.053 0.000 1.020 380 T CA -0.445 61.702 62.100 0.078 0.000 0.994 380 T CB 1.665 70.577 68.868 0.074 0.000 1.180 380 T HN 0.284 nan 8.240 nan 0.000 0.566 381 Q N 2.210 122.025 119.800 0.025 0.000 2.309 381 Q HA 0.417 4.759 4.340 0.003 0.000 0.270 381 Q C -1.194 174.810 176.000 0.007 0.000 1.023 381 Q CA -0.401 55.414 55.803 0.019 0.000 0.758 381 Q CB 1.173 29.918 28.738 0.012 0.000 1.247 381 Q HN 0.665 nan 8.270 nan 0.000 0.455 382 I N 3.663 124.260 120.570 0.046 0.000 2.307 382 I HA 0.231 4.403 4.170 0.003 0.000 0.287 382 I C 0.337 176.597 176.117 0.239 0.000 1.054 382 I CA -0.293 61.066 61.300 0.099 0.000 1.218 382 I CB 0.859 38.920 38.000 0.102 0.000 1.398 382 I HN 0.325 nan 8.210 nan 0.000 0.475 383 E N 5.195 125.480 120.200 0.142 0.000 2.319 383 E HA 0.214 4.565 4.350 0.003 0.000 0.268 383 E C -0.339 176.334 176.600 0.121 0.000 1.050 383 E CA -0.738 55.775 56.400 0.188 0.000 0.878 383 E CB 1.458 31.226 29.700 0.113 0.000 1.066 383 E HN 0.486 nan 8.360 nan 0.000 0.406 384 E N 1.998 122.096 120.200 -0.171 0.000 2.384 384 E HA 0.013 4.365 4.350 0.003 0.000 0.266 384 E C -0.658 175.827 176.600 -0.191 0.000 1.012 384 E CA -0.552 55.434 56.400 -0.689 0.000 0.901 384 E CB 0.533 29.914 29.700 -0.532 0.000 0.967 384 E HN 0.246 nan 8.360 nan 0.000 0.435 385 L N 6.715 127.796 121.223 -0.237 0.000 2.525 385 L HA 0.158 4.499 4.340 0.003 0.000 0.278 385 L C -2.192 174.542 176.870 -0.228 0.000 1.218 385 L CA -0.782 53.899 54.840 -0.266 0.000 0.878 385 L CB 0.227 42.141 42.059 -0.242 0.000 1.127 385 L HN 0.575 nan 8.230 nan 0.000 0.492 386 P HA 0.062 nan 4.420 nan 0.000 0.271 386 P C 0.321 177.540 177.300 -0.136 0.000 1.233 386 P CA -0.079 62.929 63.100 -0.152 0.000 0.789 386 P CB 0.738 32.350 31.700 -0.147 0.000 0.951 387 S N -0.189 115.456 115.700 -0.093 0.000 2.383 387 S HA -0.113 4.359 4.470 0.003 0.000 0.227 387 S C 0.635 175.188 174.600 -0.079 0.000 1.026 387 S CA 1.136 59.288 58.200 -0.079 0.000 0.981 387 S CB -0.543 62.623 63.200 -0.057 0.000 0.818 387 S HN 0.572 nan 8.310 nan 0.000 0.472 388 D N 1.175 121.529 120.400 -0.077 0.000 2.414 388 D HA 0.228 4.869 4.640 0.003 0.000 0.232 388 D C 0.416 176.660 176.300 -0.092 0.000 1.070 388 D CA -0.630 53.328 54.000 -0.071 0.000 0.839 388 D CB 0.871 41.640 40.800 -0.052 0.000 1.079 388 D HN 0.286 nan 8.370 nan 0.000 0.521 389 I N 1.431 121.942 120.570 -0.100 0.000 4.009 389 I HA 0.354 4.525 4.170 0.003 0.000 0.331 389 I C 1.349 177.414 176.117 -0.087 0.000 1.462 389 I CA -0.286 60.941 61.300 -0.121 0.000 1.117 389 I CB -0.588 37.318 38.000 -0.158 0.000 1.091 389 I HN 0.272 nan 8.210 nan 0.000 0.410 390 A N 1.791 124.571 122.820 -0.067 0.000 1.958 390 A HA -0.175 4.146 4.320 0.003 0.000 0.221 390 A C 1.907 179.461 177.584 -0.050 0.000 1.178 390 A CA 2.619 54.624 52.037 -0.054 0.000 0.642 390 A CB -1.018 17.957 19.000 -0.043 0.000 0.816 390 A HN 0.519 nan 8.150 nan 0.000 0.453 391 T N -0.441 114.085 114.554 -0.046 0.000 3.176 391 T HA 0.233 4.584 4.350 0.003 0.000 0.263 391 T C 1.270 175.950 174.700 -0.033 0.000 1.021 391 T CA 0.162 62.241 62.100 -0.034 0.000 0.905 391 T CB 0.069 68.923 68.868 -0.024 0.000 1.057 391 T HN 0.279 nan 8.240 nan 0.000 0.558 392 L N 1.530 122.720 121.223 -0.055 0.000 1.965 392 L HA -0.127 4.214 4.340 0.003 0.000 0.226 392 L C 1.256 178.120 176.870 -0.010 0.000 1.083 392 L CA 2.119 56.922 54.840 -0.061 0.000 0.790 392 L CB -0.544 41.449 42.059 -0.111 0.000 0.898 392 L HN 0.227 nan 8.230 nan 0.000 0.439 393 L N 0.703 121.919 121.223 -0.013 0.000 2.718 393 L HA 0.135 4.476 4.340 0.003 0.000 0.242 393 L C 0.387 177.259 176.870 0.003 0.000 1.203 393 L CA 0.001 54.846 54.840 0.008 0.000 1.011 393 L CB -1.721 40.338 42.059 -0.000 0.000 1.250 393 L HN 0.455 nan 8.230 nan 0.000 0.437 394 N N 0.000 118.700 118.700 -0.000 0.000 1.763 394 N HA 0.000 4.742 4.740 0.003 0.000 0.220 394 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 394 N CB 0.000 38.491 38.487 0.007 0.000 1.341 394 N HN 0.000 nan 8.380 nan 0.000 0.667