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 3bge_1_B DATA FIRST_RESID 251 DATA SEQUENCE GDRFYDLISA LHKSVRGSAP DAALYWYARI LTAGGDPLYV ARRLLAIASE DATA SEQUENCE DVGNADPRAM QVALAAWDCF TRVGAYEGER AIAQAIIYLS VAPKSNAVYT DATA SEQUENCE AFNTAKQQAK DLPDYDVPPH LRNAPTNLMK EXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXNYFPPELK DTQYYFPTNR GMEIQIKEKL ERLR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 251 G HA2 0.000 nan 3.960 nan 0.000 0.244 251 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 251 G C 0.000 174.888 174.900 -0.021 0.000 0.946 251 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 252 D N -0.200 120.190 120.400 -0.018 0.000 2.386 252 D HA 0.402 5.044 4.640 0.004 0.000 0.247 252 D C 0.933 177.194 176.300 -0.065 0.000 1.336 252 D CA -0.613 53.395 54.000 0.013 0.000 0.976 252 D CB 1.695 42.585 40.800 0.151 0.000 1.257 252 D HN 0.128 nan 8.370 nan 0.000 0.570 253 R N 1.998 122.310 120.500 -0.313 0.000 2.249 253 R HA -0.031 4.312 4.340 0.004 0.000 0.230 253 R C 0.537 176.511 176.300 -0.543 0.000 1.121 253 R CA 1.168 56.969 56.100 -0.498 0.000 0.997 253 R CB 0.017 29.870 30.300 -0.744 0.000 0.867 253 R HN 0.352 nan 8.270 nan 0.000 0.465 254 F N -2.001 117.949 119.950 0.001 0.000 2.641 254 F HA 0.104 4.633 4.527 0.004 0.000 0.302 254 F C 1.176 177.075 175.800 0.166 0.000 1.098 254 F CA -0.670 57.347 58.000 0.028 0.000 1.318 254 F CB -0.281 38.631 39.000 -0.146 0.000 1.035 254 F HN -0.017 nan 8.300 nan 0.000 0.551 255 Y N 1.692 122.088 120.300 0.159 0.000 2.128 255 Y HA -0.254 4.298 4.550 0.004 0.000 0.284 255 Y C 1.925 177.878 175.900 0.087 0.000 1.154 255 Y CA 1.816 60.003 58.100 0.145 0.000 1.149 255 Y CB -0.422 38.086 38.460 0.080 0.000 0.976 255 Y HN -0.022 nan 8.280 nan 0.000 0.505 256 D N 0.061 120.373 120.400 -0.146 0.000 2.097 256 D HA -0.184 4.459 4.640 0.004 0.000 0.195 256 D C 2.413 178.547 176.300 -0.276 0.000 0.989 256 D CA 1.671 55.499 54.000 -0.287 0.000 0.827 256 D CB -0.539 40.180 40.800 -0.135 0.000 0.966 256 D HN 0.397 nan 8.370 nan 0.000 0.456 257 L N 0.118 121.292 121.223 -0.081 0.000 2.012 257 L HA -0.183 4.159 4.340 0.004 0.000 0.210 257 L C 2.416 179.268 176.870 -0.031 0.000 1.073 257 L CA 0.574 55.403 54.840 -0.018 0.000 0.748 257 L CB -0.331 41.867 42.059 0.231 0.000 0.891 257 L HN 0.042 nan 8.230 nan 0.000 0.431 258 I N -0.566 120.039 120.570 0.059 0.000 2.315 258 I HA -0.225 3.947 4.170 0.004 0.000 0.248 258 I C 2.548 178.634 176.117 -0.051 0.000 1.117 258 I CA 1.303 62.651 61.300 0.080 0.000 1.404 258 I CB -0.217 37.906 38.000 0.206 0.000 1.071 258 I HN 0.072 nan 8.210 nan 0.000 0.419 259 S N 0.712 116.277 115.700 -0.225 0.000 2.359 259 S HA -0.182 4.290 4.470 0.004 0.000 0.224 259 S C 2.192 176.638 174.600 -0.256 0.000 1.035 259 S CA 1.349 59.386 58.200 -0.272 0.000 1.018 259 S CB -0.647 62.238 63.200 -0.524 0.000 0.876 259 S HN 0.643 nan 8.310 nan 0.000 0.448 260 A N 1.239 123.796 122.820 -0.438 0.000 1.930 260 A HA -0.012 4.311 4.320 0.004 0.000 0.217 260 A C 2.095 179.450 177.584 -0.383 0.000 1.175 260 A CA 1.261 52.889 52.037 -0.681 0.000 0.627 260 A CB -0.651 17.362 19.000 -1.645 0.000 0.815 260 A HN 0.418 nan 8.150 nan 0.000 0.443 261 L N -0.325 120.810 121.223 -0.146 0.000 2.017 261 L HA -0.193 4.149 4.340 0.004 0.000 0.208 261 L C 2.271 179.213 176.870 0.119 0.000 1.073 261 L CA 2.822 57.739 54.840 0.127 0.000 0.745 261 L CB -1.252 40.917 42.059 0.182 0.000 0.894 261 L HN 0.652 nan 8.230 nan 0.000 0.432 262 H N -0.287 118.753 119.070 -0.050 0.000 2.289 262 H HA -0.195 4.364 4.556 0.005 0.000 0.296 262 H C 2.079 177.381 175.328 -0.045 0.000 1.091 262 H CA 1.789 57.806 56.048 -0.053 0.000 1.274 262 H CB 0.215 29.933 29.762 -0.074 0.000 1.364 262 H HN 0.322 nan 8.280 nan 0.000 0.490 263 K N 0.147 120.496 120.400 -0.085 0.000 2.103 263 K HA -0.108 4.215 4.320 0.004 0.000 0.207 263 K C 2.430 179.013 176.600 -0.027 0.000 1.048 263 K CA 1.451 57.653 56.287 -0.142 0.000 0.930 263 K CB -0.033 32.375 32.500 -0.153 0.000 0.716 263 K HN 0.273 nan 8.250 nan 0.000 0.444 264 S N 0.779 116.509 115.700 0.050 0.000 2.371 264 S HA -0.079 4.394 4.470 0.004 0.000 0.224 264 S C 2.211 176.865 174.600 0.090 0.000 1.029 264 S CA 0.955 59.222 58.200 0.112 0.000 0.978 264 S CB -0.195 63.148 63.200 0.238 0.000 0.833 264 S HN 0.024 nan 8.310 nan 0.000 0.466 265 V N 2.786 122.760 119.914 0.099 0.000 2.261 265 V HA -0.222 3.901 4.120 0.004 0.000 0.246 265 V C 2.554 178.684 176.094 0.060 0.000 1.047 265 V CA 2.196 64.546 62.300 0.083 0.000 1.015 265 V CB -0.727 31.151 31.823 0.093 0.000 0.642 265 V HN 0.487 nan 8.190 nan 0.000 0.446 266 R N 1.171 121.707 120.500 0.059 0.000 2.159 266 R HA -0.105 4.237 4.340 0.004 0.000 0.237 266 R C 1.877 178.177 176.300 -0.001 0.000 1.131 266 R CA 1.841 57.950 56.100 0.016 0.000 0.982 266 R CB -0.654 29.617 30.300 -0.048 0.000 0.868 266 R HN 0.495 nan 8.270 nan 0.000 0.453 267 G N -0.785 108.016 108.800 0.002 0.000 3.181 267 G HA2 0.035 3.998 3.960 0.004 0.000 0.219 267 G HA3 0.035 3.998 3.960 0.004 0.000 0.219 267 G C -0.083 174.827 174.900 0.017 0.000 1.182 267 G CA 0.194 45.297 45.100 0.005 0.000 0.791 267 G HN 0.289 nan 8.290 nan 0.000 0.537 268 S N -1.425 114.287 115.700 0.020 0.000 3.614 268 S HA -0.183 4.289 4.470 0.004 0.000 0.360 268 S C 0.716 175.332 174.600 0.027 0.000 1.023 268 S CA 0.458 58.668 58.200 0.017 0.000 1.114 268 S CB -1.643 61.559 63.200 0.003 0.000 0.907 268 S HN 1.385 nan 8.310 nan 0.000 0.470 269 A N 0.728 123.576 122.820 0.047 0.000 2.923 269 A HA 0.646 4.968 4.320 0.004 0.000 0.343 269 A C -0.660 176.970 177.584 0.077 0.000 1.199 269 A CA -1.483 50.590 52.037 0.060 0.000 0.878 269 A CB 0.431 19.476 19.000 0.075 0.000 1.104 269 A HN 0.280 nan 8.150 nan 0.000 0.483 270 P HA -0.184 nan 4.420 nan 0.000 0.216 270 P C 0.592 177.943 177.300 0.084 0.000 1.150 270 P CA 1.194 64.335 63.100 0.068 0.000 0.837 270 P CB 0.311 32.039 31.700 0.047 0.000 0.786 271 D N 0.315 120.756 120.400 0.068 0.000 2.084 271 D HA -0.116 4.526 4.640 0.004 0.000 0.194 271 D C 2.111 178.462 176.300 0.085 0.000 0.990 271 D CA 1.681 55.718 54.000 0.062 0.000 0.826 271 D CB -0.572 40.246 40.800 0.030 0.000 0.971 271 D HN 0.118 nan 8.370 nan 0.000 0.453 272 A N 1.322 124.202 122.820 0.099 0.000 1.969 272 A HA -0.010 4.313 4.320 0.004 0.000 0.218 272 A C 2.340 180.096 177.584 0.286 0.000 1.169 272 A CA 1.942 54.069 52.037 0.150 0.000 0.635 272 A CB -0.541 18.592 19.000 0.221 0.000 0.810 272 A HN 0.242 nan 8.150 nan 0.000 0.445 273 A N -0.178 122.795 122.820 0.256 0.000 1.902 273 A HA -0.046 4.276 4.320 0.004 0.000 0.217 273 A C 2.161 179.901 177.584 0.260 0.000 1.181 273 A CA 1.472 53.673 52.037 0.274 0.000 0.623 273 A CB -0.564 18.536 19.000 0.167 0.000 0.818 273 A HN 0.470 nan 8.150 nan 0.000 0.443 274 L N -2.168 119.175 121.223 0.200 0.000 2.056 274 L HA -0.189 4.153 4.340 0.004 0.000 0.207 274 L C 2.574 179.539 176.870 0.159 0.000 1.078 274 L CA 1.782 56.750 54.840 0.213 0.000 0.749 274 L CB -0.648 41.504 42.059 0.155 0.000 0.901 274 L HN 0.611 nan 8.230 nan 0.000 0.433 275 Y N -0.106 120.169 120.300 -0.042 0.000 2.081 275 Y HA -0.318 4.235 4.550 0.005 0.000 0.280 275 Y C 2.217 177.985 175.900 -0.220 0.000 1.163 275 Y CA 1.780 59.742 58.100 -0.230 0.000 1.135 275 Y CB -0.592 37.598 38.460 -0.450 0.000 0.970 275 Y HN 0.062 nan 8.280 nan 0.000 0.498 276 W N -1.523 119.819 121.300 0.070 0.000 2.363 276 W HA -0.233 4.429 4.660 0.003 0.000 0.296 276 W C 2.394 178.922 176.519 0.015 0.000 1.212 276 W CA 1.209 58.553 57.345 -0.001 0.000 1.260 276 W CB -0.952 28.580 29.460 0.119 0.000 1.131 276 W HN 0.197 nan 8.180 nan 0.000 0.530 277 Y N 1.517 121.893 120.300 0.127 0.000 2.097 277 Y HA -0.271 4.281 4.550 0.003 0.000 0.282 277 Y C 2.330 178.208 175.900 -0.038 0.000 1.152 277 Y CA 1.880 60.006 58.100 0.043 0.000 1.136 277 Y CB -1.202 37.280 38.460 0.038 0.000 0.975 277 Y HN -0.085 nan 8.280 nan 0.000 0.498 278 A N 0.940 123.624 122.820 -0.228 0.000 1.917 278 A HA -0.228 4.094 4.320 0.004 0.000 0.219 278 A C 2.346 179.746 177.584 -0.306 0.000 1.182 278 A CA 1.894 53.724 52.037 -0.345 0.000 0.633 278 A CB -0.579 18.264 19.000 -0.261 0.000 0.819 278 A HN 0.423 nan 8.150 nan 0.000 0.448 279 R N -0.464 119.840 120.500 -0.326 0.000 2.081 279 R HA -0.051 4.291 4.340 0.004 0.000 0.235 279 R C 2.044 178.301 176.300 -0.071 0.000 1.131 279 R CA 1.470 57.430 56.100 -0.234 0.000 0.960 279 R CB -0.894 29.268 30.300 -0.230 0.000 0.856 279 R HN 0.676 nan 8.270 nan 0.000 0.436 280 I N 0.898 121.447 120.570 -0.035 0.000 2.163 280 I HA -0.302 3.870 4.170 0.004 0.000 0.243 280 I C 2.343 178.327 176.117 -0.222 0.000 1.085 280 I CA 1.278 62.526 61.300 -0.086 0.000 1.347 280 I CB -0.316 37.653 38.000 -0.052 0.000 1.044 280 I HN 0.064 nan 8.210 nan 0.000 0.408 281 L N 0.134 121.204 121.223 -0.254 0.000 2.017 281 L HA -0.194 4.149 4.340 0.004 0.000 0.208 281 L C 2.814 179.591 176.870 -0.155 0.000 1.073 281 L CA 2.009 56.697 54.840 -0.254 0.000 0.745 281 L CB -1.106 40.749 42.059 -0.341 0.000 0.894 281 L HN 0.427 nan 8.230 nan 0.000 0.432 282 T N -2.693 111.781 114.554 -0.134 0.000 2.962 282 T HA -0.030 4.322 4.350 0.004 0.000 0.270 282 T C 1.605 176.293 174.700 -0.020 0.000 1.088 282 T CA 0.775 62.831 62.100 -0.074 0.000 1.127 282 T CB -0.200 68.620 68.868 -0.081 0.000 0.883 282 T HN 0.289 nan 8.240 nan 0.000 0.493 283 A N 0.633 123.461 122.820 0.013 0.000 2.259 283 A HA 0.601 4.923 4.320 0.004 0.000 0.208 283 A C 1.892 179.584 177.584 0.180 0.000 1.201 283 A CA 0.400 52.512 52.037 0.126 0.000 0.824 283 A CB -1.115 18.036 19.000 0.252 0.000 0.838 283 A HN 1.385 nan 8.150 nan 0.000 0.485 284 G N -1.772 107.055 108.800 0.046 0.000 2.132 284 G HA2 -0.017 3.945 3.960 0.004 0.000 0.234 284 G HA3 -0.017 3.945 3.960 0.004 0.000 0.234 284 G C 0.598 175.447 174.900 -0.085 0.000 0.989 284 G CA 0.137 45.256 45.100 0.031 0.000 0.676 284 G HN 1.347 nan 8.290 nan 0.000 0.522 285 G N -0.641 107.896 108.800 -0.439 0.000 2.476 285 G HA2 0.481 4.443 3.960 0.004 0.000 0.269 285 G HA3 0.481 4.443 3.960 0.004 0.000 0.269 285 G C -0.413 174.205 174.900 -0.469 0.000 1.195 285 G CA 0.101 44.596 45.100 -1.007 0.000 0.843 285 G HN 0.212 nan 8.290 nan 0.000 0.545 286 D N 1.393 121.565 120.400 -0.381 0.000 2.304 286 D HA 0.186 4.828 4.640 0.004 0.000 0.250 286 D C -1.330 174.876 176.300 -0.156 0.000 1.107 286 D CA -1.622 52.267 54.000 -0.185 0.000 0.885 286 D CB 2.233 42.963 40.800 -0.117 0.000 1.192 286 D HN -0.041 nan 8.370 nan 0.000 0.436 287 P HA -0.069 nan 4.420 nan 0.000 0.218 287 P C 1.492 178.534 177.300 -0.430 0.000 1.148 287 P CA 0.798 63.788 63.100 -0.184 0.000 0.822 287 P CB 0.340 31.938 31.700 -0.170 0.000 0.784 288 L N -2.921 117.921 121.223 -0.635 0.000 2.240 288 L HA -0.106 4.236 4.340 0.004 0.000 0.211 288 L C 2.409 178.993 176.870 -0.477 0.000 1.106 288 L CA 0.874 55.205 54.840 -0.847 0.000 0.793 288 L CB -0.755 40.725 42.059 -0.965 0.000 0.927 288 L HN 0.003 nan 8.230 nan 0.000 0.446 289 Y N 0.756 120.848 120.300 -0.347 0.000 2.128 289 Y HA -0.266 4.286 4.550 0.003 0.000 0.284 289 Y C 2.316 178.107 175.900 -0.183 0.000 1.154 289 Y CA 1.860 59.838 58.100 -0.203 0.000 1.149 289 Y CB -0.255 38.105 38.460 -0.167 0.000 0.976 289 Y HN -0.145 nan 8.280 nan 0.000 0.505 290 V N 0.508 120.346 119.914 -0.127 0.000 2.323 290 V HA -0.248 3.875 4.120 0.004 0.000 0.244 290 V C 2.733 178.667 176.094 -0.266 0.000 1.041 290 V CA 1.609 63.807 62.300 -0.169 0.000 1.025 290 V CB -1.576 30.249 31.823 0.003 0.000 0.656 290 V HN 0.570 nan 8.190 nan 0.000 0.451 291 A N 0.071 122.682 122.820 -0.349 0.000 1.917 291 A HA -0.275 4.048 4.320 0.004 0.000 0.219 291 A C 2.385 179.865 177.584 -0.173 0.000 1.182 291 A CA 2.094 53.925 52.037 -0.344 0.000 0.633 291 A CB -0.541 18.061 19.000 -0.662 0.000 0.819 291 A HN 0.504 nan 8.150 nan 0.000 0.448 292 R N -1.061 119.310 120.500 -0.214 0.000 2.092 292 R HA -0.067 4.275 4.340 0.004 0.000 0.231 292 R C 2.411 178.656 176.300 -0.091 0.000 1.119 292 R CA 1.549 57.645 56.100 -0.006 0.000 0.970 292 R CB -0.220 30.056 30.300 -0.039 0.000 0.864 292 R HN 0.495 nan 8.270 nan 0.000 0.440 293 R N 0.270 120.641 120.500 -0.215 0.000 2.148 293 R HA 0.021 4.364 4.340 0.004 0.000 0.223 293 R C 2.220 178.406 176.300 -0.189 0.000 1.088 293 R CA 0.704 56.666 56.100 -0.229 0.000 0.985 293 R CB -0.123 29.988 30.300 -0.316 0.000 0.880 293 R HN 0.181 nan 8.270 nan 0.000 0.451 294 L N 0.446 121.577 121.223 -0.154 0.000 2.046 294 L HA -0.201 4.141 4.340 0.004 0.000 0.208 294 L C 2.215 179.045 176.870 -0.066 0.000 1.077 294 L CA 1.349 56.121 54.840 -0.112 0.000 0.747 294 L CB -0.464 41.532 42.059 -0.106 0.000 0.896 294 L HN 0.251 nan 8.230 nan 0.000 0.432 295 L N -0.358 120.849 121.223 -0.026 0.000 2.046 295 L HA -0.202 4.141 4.340 0.004 0.000 0.208 295 L C 2.868 179.715 176.870 -0.039 0.000 1.077 295 L CA 1.189 56.026 54.840 -0.005 0.000 0.747 295 L CB -0.649 41.435 42.059 0.043 0.000 0.896 295 L HN 0.244 nan 8.230 nan 0.000 0.432 296 A N 0.157 122.935 122.820 -0.071 0.000 1.933 296 A HA -0.165 4.157 4.320 0.004 0.000 0.218 296 A C 2.181 179.680 177.584 -0.141 0.000 1.175 296 A CA 1.423 53.404 52.037 -0.094 0.000 0.628 296 A CB -0.593 18.337 19.000 -0.116 0.000 0.814 296 A HN 0.352 nan 8.150 nan 0.000 0.444 297 I N -0.182 120.281 120.570 -0.178 0.000 2.226 297 I HA -0.265 3.908 4.170 0.004 0.000 0.245 297 I C 2.969 179.050 176.117 -0.060 0.000 1.100 297 I CA 0.953 62.157 61.300 -0.160 0.000 1.374 297 I CB -0.358 37.546 38.000 -0.159 0.000 1.057 297 I HN 0.341 nan 8.210 nan 0.000 0.413 298 A N 0.183 122.985 122.820 -0.030 0.000 1.927 298 A HA -0.267 4.056 4.320 0.004 0.000 0.220 298 A C 2.480 180.069 177.584 0.008 0.000 1.185 298 A CA 2.637 54.678 52.037 0.008 0.000 0.639 298 A CB -0.831 18.178 19.000 0.015 0.000 0.820 298 A HN 0.432 nan 8.150 nan 0.000 0.451 299 S N -1.232 114.464 115.700 -0.007 0.000 2.377 299 S HA -0.093 4.379 4.470 0.004 0.000 0.223 299 S C 1.968 176.588 174.600 0.033 0.000 1.030 299 S CA 1.210 59.425 58.200 0.024 0.000 0.970 299 S CB -0.152 63.069 63.200 0.035 0.000 0.830 299 S HN 0.810 nan 8.310 nan 0.000 0.473 300 E N 0.643 120.785 120.200 -0.096 0.000 2.122 300 E HA -0.101 4.252 4.350 0.004 0.000 0.190 300 E C 0.730 177.232 176.600 -0.165 0.000 0.977 300 E CA 1.065 57.253 56.400 -0.354 0.000 0.820 300 E CB 0.156 29.454 29.700 -0.669 0.000 0.770 300 E HN 0.349 nan 8.360 nan 0.000 0.462 301 D N -0.540 119.829 120.400 -0.051 0.000 2.473 301 D HA 0.044 4.686 4.640 0.004 0.000 0.230 301 D C 1.687 178.011 176.300 0.040 0.000 1.097 301 D CA 0.292 54.299 54.000 0.011 0.000 0.861 301 D CB 1.194 42.023 40.800 0.049 0.000 1.114 301 D HN 0.116 nan 8.370 nan 0.000 0.500 302 V N 0.554 120.494 119.914 0.043 0.000 2.690 302 V HA 0.218 4.341 4.120 0.004 0.000 0.240 302 V C 1.794 177.933 176.094 0.075 0.000 1.078 302 V CA 0.963 63.296 62.300 0.056 0.000 1.102 302 V CB -0.236 31.622 31.823 0.059 0.000 0.800 302 V HN 0.290 nan 8.190 nan 0.000 0.479 303 G N 1.324 110.169 108.800 0.075 0.000 2.632 303 G HA2 -0.414 3.549 3.960 0.004 0.000 0.322 303 G HA3 -0.414 3.549 3.960 0.004 0.000 0.322 303 G C 0.627 175.579 174.900 0.087 0.000 1.326 303 G CA 0.907 46.060 45.100 0.089 0.000 0.986 303 G HN 0.415 nan 8.290 nan 0.000 0.541 304 N N 1.563 120.330 118.700 0.112 0.000 2.521 304 N HA 0.261 5.004 4.740 0.004 0.000 0.188 304 N C 2.191 177.767 175.510 0.110 0.000 1.146 304 N CA 1.362 54.477 53.050 0.107 0.000 0.893 304 N CB -0.332 38.234 38.487 0.131 0.000 0.975 304 N HN 0.786 nan 8.380 nan 0.000 0.451 305 A N -0.179 122.703 122.820 0.103 0.000 1.969 305 A HA -0.086 4.236 4.320 0.004 0.000 0.218 305 A C 0.616 178.236 177.584 0.060 0.000 1.169 305 A CA 1.178 53.261 52.037 0.075 0.000 0.635 305 A CB 0.105 19.143 19.000 0.063 0.000 0.810 305 A HN 0.176 nan 8.150 nan 0.000 0.445 306 D N -2.347 118.095 120.400 0.069 0.000 2.381 306 D HA 0.312 4.955 4.640 0.004 0.000 0.245 306 D C -2.515 173.840 176.300 0.091 0.000 1.297 306 D CA -1.701 52.348 54.000 0.081 0.000 0.931 306 D CB 1.212 42.064 40.800 0.087 0.000 1.334 306 D HN -0.049 nan 8.370 nan 0.000 0.535 307 P HA 0.016 nan 4.420 nan 0.000 0.230 307 P C 0.914 178.241 177.300 0.046 0.000 1.158 307 P CA 0.516 63.645 63.100 0.049 0.000 0.769 307 P CB 0.275 31.993 31.700 0.031 0.000 0.807 308 R N -0.410 120.132 120.500 0.071 0.000 2.275 308 R HA 0.193 4.535 4.340 0.004 0.000 0.199 308 R C 2.169 178.491 176.300 0.037 0.000 0.989 308 R CA 0.699 56.829 56.100 0.050 0.000 1.016 308 R CB -0.693 29.647 30.300 0.067 0.000 0.918 308 R HN 0.111 nan 8.270 nan 0.000 0.473 309 A N 1.203 124.100 122.820 0.129 0.000 1.940 309 A HA -0.230 4.093 4.320 0.004 0.000 0.219 309 A C 2.093 179.684 177.584 0.013 0.000 1.176 309 A CA 1.462 53.594 52.037 0.158 0.000 0.631 309 A CB -0.322 18.824 19.000 0.243 0.000 0.814 309 A HN 0.244 nan 8.150 nan 0.000 0.446 310 M N -0.161 119.444 119.600 0.008 0.000 2.117 310 M HA -0.182 4.301 4.480 0.004 0.000 0.262 310 M C 2.055 178.327 176.300 -0.048 0.000 1.065 310 M CA 1.998 57.287 55.300 -0.019 0.000 1.114 310 M CB -0.598 31.988 32.600 -0.022 0.000 1.361 310 M HN 0.517 nan 8.290 nan 0.000 0.408 311 Q N -1.198 118.566 119.800 -0.061 0.000 2.170 311 Q HA -0.130 4.213 4.340 0.004 0.000 0.203 311 Q C 1.989 177.922 176.000 -0.111 0.000 0.976 311 Q CA 1.739 57.495 55.803 -0.077 0.000 0.858 311 Q CB -0.312 28.385 28.738 -0.069 0.000 0.907 311 Q HN 0.428 nan 8.270 nan 0.000 0.433 312 V N 0.673 120.473 119.914 -0.190 0.000 2.358 312 V HA -0.256 3.867 4.120 0.004 0.000 0.246 312 V C 2.202 178.211 176.094 -0.143 0.000 1.047 312 V CA 1.786 63.922 62.300 -0.273 0.000 1.035 312 V CB -0.903 30.524 31.823 -0.659 0.000 0.658 312 V HN 0.411 nan 8.190 nan 0.000 0.452 313 A N -0.264 122.501 122.820 -0.091 0.000 1.930 313 A HA -0.121 4.201 4.320 0.004 0.000 0.217 313 A C 2.198 179.812 177.584 0.049 0.000 1.175 313 A CA 1.623 53.650 52.037 -0.016 0.000 0.627 313 A CB -0.501 18.500 19.000 0.002 0.000 0.815 313 A HN 0.501 nan 8.150 nan 0.000 0.443 314 L N -0.825 120.407 121.223 0.015 0.000 2.093 314 L HA -0.158 4.185 4.340 0.004 0.000 0.208 314 L C 3.055 179.953 176.870 0.046 0.000 1.085 314 L CA 0.965 55.815 54.840 0.016 0.000 0.755 314 L CB -0.481 41.534 42.059 -0.072 0.000 0.904 314 L HN 0.424 nan 8.230 nan 0.000 0.435 315 A N 0.055 122.881 122.820 0.010 0.000 1.930 315 A HA -0.143 4.179 4.320 0.004 0.000 0.217 315 A C 2.561 180.186 177.584 0.069 0.000 1.175 315 A CA 1.579 53.628 52.037 0.020 0.000 0.627 315 A CB -0.682 18.303 19.000 -0.025 0.000 0.815 315 A HN 0.380 nan 8.150 nan 0.000 0.443 316 A N -1.158 121.700 122.820 0.063 0.000 1.883 316 A HA -0.229 4.094 4.320 0.004 0.000 0.217 316 A C 2.050 179.745 177.584 0.185 0.000 1.186 316 A CA 1.671 53.761 52.037 0.089 0.000 0.624 316 A CB -0.914 18.106 19.000 0.033 0.000 0.822 316 A HN 0.840 nan 8.150 nan 0.000 0.444 317 W N 1.459 122.754 121.300 -0.009 0.000 2.358 317 W HA -0.146 4.515 4.660 0.001 0.000 0.303 317 W C 1.188 177.758 176.519 0.085 0.000 1.208 317 W CA 1.943 59.294 57.345 0.010 0.000 1.274 317 W CB -0.669 28.764 29.460 -0.045 0.000 1.138 317 W HN 0.434 nan 8.180 nan 0.000 0.515 318 D N -0.615 119.990 120.400 0.342 0.000 2.144 318 D HA -0.183 4.459 4.640 0.004 0.000 0.199 318 D C 2.345 178.765 176.300 0.200 0.000 0.984 318 D CA 1.619 55.748 54.000 0.216 0.000 0.834 318 D CB -1.010 39.843 40.800 0.089 0.000 0.955 318 D HN 0.135 nan 8.370 nan 0.000 0.465 319 C N -0.036 119.373 119.300 0.181 0.000 2.429 319 C HA -0.153 4.309 4.460 0.004 0.000 0.277 319 C C 2.582 177.668 174.990 0.161 0.000 1.262 319 C CA 0.276 59.377 59.018 0.138 0.000 1.733 319 C CB -1.518 26.290 27.740 0.113 0.000 2.010 319 C HN 0.330 nan 8.230 nan 0.000 0.483 320 F N 1.527 121.515 119.950 0.064 0.000 2.095 320 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 320 F C 2.400 178.229 175.800 0.049 0.000 1.104 320 F CA 2.419 60.431 58.000 0.020 0.000 1.232 320 F CB -0.667 38.300 39.000 -0.055 0.000 0.987 320 F HN 0.143 nan 8.300 nan 0.000 0.475 321 T N 0.488 115.251 114.554 0.348 0.000 2.867 321 T HA -0.109 4.243 4.350 0.004 0.000 0.268 321 T C 1.986 176.725 174.700 0.066 0.000 1.057 321 T CA 1.445 63.691 62.100 0.245 0.000 1.136 321 T CB -0.141 68.927 68.868 0.334 0.000 0.874 321 T HN 0.300 nan 8.240 nan 0.000 0.466 322 R N -0.330 120.202 120.500 0.053 0.000 2.123 322 R HA 0.183 4.526 4.340 0.004 0.000 0.209 322 R C 2.270 178.559 176.300 -0.018 0.000 1.078 322 R CA 0.519 56.629 56.100 0.018 0.000 1.028 322 R CB 0.038 30.358 30.300 0.035 0.000 0.939 322 R HN 0.225 nan 8.270 nan 0.000 0.463 323 V N -0.461 119.436 119.914 -0.028 0.000 2.436 323 V HA 0.285 4.408 4.120 0.004 0.000 0.240 323 V C 1.106 177.142 176.094 -0.097 0.000 1.040 323 V CA 1.225 63.503 62.300 -0.037 0.000 1.052 323 V CB 0.277 32.097 31.823 -0.004 0.000 0.707 323 V HN 0.605 nan 8.190 nan 0.000 0.469 324 G N -1.362 107.323 108.800 -0.192 0.000 2.350 324 G HA2 0.366 4.328 3.960 0.004 0.000 0.282 324 G HA3 0.366 4.328 3.960 0.004 0.000 0.282 324 G C 0.367 174.968 174.900 -0.498 0.000 1.314 324 G CA 0.039 44.924 45.100 -0.360 0.000 0.915 324 G HN 0.431 nan 8.290 nan 0.000 0.499 325 A N -1.263 121.224 122.820 -0.555 0.000 1.929 325 A HA 0.237 4.560 4.320 0.004 0.000 0.216 325 A C 2.016 179.416 177.584 -0.306 0.000 1.176 325 A CA 2.443 54.158 52.037 -0.537 0.000 0.628 325 A CB -0.548 18.096 19.000 -0.594 0.000 0.816 325 A HN 0.767 nan 8.150 nan 0.000 0.444 326 Y N -0.478 119.801 120.300 -0.035 0.000 2.206 326 Y HA -0.020 4.534 4.550 0.006 0.000 0.292 326 Y C 2.449 178.365 175.900 0.027 0.000 1.123 326 Y CA 1.386 59.489 58.100 0.004 0.000 1.142 326 Y CB -0.469 37.983 38.460 -0.014 0.000 1.006 326 Y HN 0.451 nan 8.280 nan 0.000 0.518 327 E N 0.240 120.531 120.200 0.151 0.000 2.150 327 E HA -0.085 4.268 4.350 0.004 0.000 0.193 327 E C 2.446 179.117 176.600 0.118 0.000 0.985 327 E CA 1.416 57.881 56.400 0.108 0.000 0.814 327 E CB -0.768 28.972 29.700 0.068 0.000 0.752 327 E HN 0.347 nan 8.360 nan 0.000 0.466 328 G N 0.665 109.537 108.800 0.120 0.000 2.491 328 G HA2 -0.346 3.617 3.960 0.004 0.000 0.218 328 G HA3 -0.346 3.617 3.960 0.004 0.000 0.218 328 G C 1.521 176.566 174.900 0.240 0.000 1.180 328 G CA 0.930 46.182 45.100 0.253 0.000 0.774 328 G HN 0.396 nan 8.290 nan 0.000 0.562 329 E N -0.030 120.308 120.200 0.229 0.000 2.070 329 E HA -0.189 4.163 4.350 0.004 0.000 0.197 329 E C 2.814 179.570 176.600 0.260 0.000 1.004 329 E CA 1.072 57.620 56.400 0.247 0.000 0.805 329 E CB -0.068 29.735 29.700 0.172 0.000 0.744 329 E HN 0.258 nan 8.360 nan 0.000 0.451 330 R N 0.139 120.752 120.500 0.188 0.000 2.081 330 R HA -0.101 4.242 4.340 0.004 0.000 0.235 330 R C 2.204 178.577 176.300 0.122 0.000 1.131 330 R CA 1.360 57.551 56.100 0.151 0.000 0.960 330 R CB -0.388 29.980 30.300 0.115 0.000 0.856 330 R HN 0.149 nan 8.270 nan 0.000 0.436 331 A N 0.549 123.434 122.820 0.108 0.000 1.902 331 A HA -0.131 4.192 4.320 0.004 0.000 0.217 331 A C 2.147 179.755 177.584 0.041 0.000 1.181 331 A CA 1.332 53.414 52.037 0.074 0.000 0.623 331 A CB -0.546 18.504 19.000 0.083 0.000 0.818 331 A HN 0.235 nan 8.150 nan 0.000 0.443 332 I N -0.269 120.321 120.570 0.034 0.000 2.315 332 I HA -0.255 3.918 4.170 0.004 0.000 0.248 332 I C 2.924 178.930 176.117 -0.185 0.000 1.117 332 I CA 0.859 62.104 61.300 -0.091 0.000 1.404 332 I CB -0.285 37.637 38.000 -0.129 0.000 1.071 332 I HN 0.358 nan 8.210 nan 0.000 0.419 333 A N 0.226 123.033 122.820 -0.022 0.000 1.883 333 A HA -0.310 4.013 4.320 0.004 0.000 0.217 333 A C 2.327 179.922 177.584 0.019 0.000 1.186 333 A CA 1.993 54.046 52.037 0.026 0.000 0.624 333 A CB -0.778 18.360 19.000 0.230 0.000 0.822 333 A HN 0.503 nan 8.150 nan 0.000 0.444 334 Q N -0.566 119.259 119.800 0.043 0.000 2.096 334 Q HA -0.187 4.156 4.340 0.004 0.000 0.204 334 Q C 2.192 178.222 176.000 0.051 0.000 0.982 334 Q CA 1.868 57.703 55.803 0.052 0.000 0.850 334 Q CB -0.379 28.389 28.738 0.049 0.000 0.901 334 Q HN 0.618 nan 8.270 nan 0.000 0.422 335 A N 0.714 123.535 122.820 0.001 0.000 1.908 335 A HA -0.191 4.131 4.320 0.004 0.000 0.218 335 A C 1.994 179.595 177.584 0.028 0.000 1.181 335 A CA 1.487 53.524 52.037 -0.000 0.000 0.627 335 A CB -0.719 18.250 19.000 -0.051 0.000 0.818 335 A HN 0.506 nan 8.150 nan 0.000 0.445 336 I N -0.320 120.218 120.570 -0.054 0.000 2.163 336 I HA -0.281 3.892 4.170 0.004 0.000 0.243 336 I C 2.318 178.455 176.117 0.033 0.000 1.085 336 I CA 1.436 62.705 61.300 -0.051 0.000 1.347 336 I CB -0.320 37.588 38.000 -0.152 0.000 1.044 336 I HN 0.327 nan 8.210 nan 0.000 0.408 337 I N -0.506 120.097 120.570 0.055 0.000 2.252 337 I HA -0.334 3.839 4.170 0.004 0.000 0.245 337 I C 2.617 178.788 176.117 0.090 0.000 1.102 337 I CA 1.544 62.887 61.300 0.071 0.000 1.385 337 I CB -0.499 37.546 38.000 0.075 0.000 1.064 337 I HN 0.211 nan 8.210 nan 0.000 0.414 338 Y N 1.803 122.104 120.300 0.001 0.000 2.097 338 Y HA -0.279 4.275 4.550 0.006 0.000 0.282 338 Y C 2.400 178.303 175.900 0.004 0.000 1.152 338 Y CA 1.816 59.919 58.100 0.004 0.000 1.136 338 Y CB -0.240 38.221 38.460 0.002 0.000 0.975 338 Y HN 0.001 nan 8.280 nan 0.000 0.498 339 L N -0.997 120.347 121.223 0.203 0.000 2.083 339 L HA -0.241 4.101 4.340 0.004 0.000 0.209 339 L C 2.515 179.394 176.870 0.016 0.000 1.083 339 L CA 1.386 56.288 54.840 0.104 0.000 0.752 339 L CB -0.702 41.419 42.059 0.103 0.000 0.899 339 L HN 0.145 nan 8.230 nan 0.000 0.433 340 S N -0.053 115.660 115.700 0.022 0.000 2.359 340 S HA -0.162 4.310 4.470 0.004 0.000 0.224 340 S C 1.832 176.420 174.600 -0.021 0.000 1.035 340 S CA 1.669 59.877 58.200 0.014 0.000 1.018 340 S CB -0.314 62.907 63.200 0.034 0.000 0.876 340 S HN 0.456 nan 8.310 nan 0.000 0.448 341 V N -0.633 119.244 119.914 -0.062 0.000 3.541 341 V HA 0.508 4.630 4.120 0.004 0.000 0.267 341 V C 0.776 176.782 176.094 -0.147 0.000 1.213 341 V CA 0.020 62.266 62.300 -0.090 0.000 1.149 341 V CB -1.297 30.475 31.823 -0.085 0.000 0.822 341 V HN 0.359 nan 8.190 nan 0.000 0.462 342 A N 2.562 125.264 122.820 -0.196 0.000 2.425 342 A HA 0.550 4.872 4.320 0.004 0.000 0.242 342 A C -1.810 175.717 177.584 -0.096 0.000 1.077 342 A CA -1.014 50.892 52.037 -0.217 0.000 0.781 342 A CB -0.520 18.354 19.000 -0.210 0.000 1.020 342 A HN 0.474 nan 8.150 nan 0.000 0.494 343 P HA 0.171 nan 4.420 nan 0.000 0.269 343 P C -0.950 176.348 177.300 -0.002 0.000 1.209 343 P CA 0.045 63.130 63.100 -0.025 0.000 0.776 343 P CB 0.508 32.201 31.700 -0.011 0.000 0.876 344 K N 0.986 121.393 120.400 0.011 0.000 2.207 344 K HA 0.602 4.924 4.320 0.004 0.000 0.255 344 K C -0.333 176.294 176.600 0.045 0.000 0.941 344 K CA -0.643 55.660 56.287 0.027 0.000 0.825 344 K CB 1.910 34.422 32.500 0.021 0.000 1.119 344 K HN 0.451 nan 8.250 nan 0.000 0.430 345 S N 1.672 117.412 115.700 0.065 0.000 2.626 345 S HA 0.173 4.645 4.470 0.004 0.000 0.275 345 S C -0.482 174.190 174.600 0.121 0.000 1.175 345 S CA -0.778 57.478 58.200 0.093 0.000 0.982 345 S CB 0.365 63.631 63.200 0.111 0.000 1.093 345 S HN 0.621 nan 8.310 nan 0.000 0.472 346 N N 3.761 122.542 118.700 0.135 0.000 2.295 346 N HA 0.215 4.957 4.740 0.004 0.000 0.221 346 N C 1.191 176.865 175.510 0.274 0.000 1.129 346 N CA 0.301 53.467 53.050 0.193 0.000 0.836 346 N CB 0.171 38.764 38.487 0.176 0.000 1.040 346 N HN 0.525 nan 8.380 nan 0.000 0.494 347 A N 0.176 123.158 122.820 0.269 0.000 1.930 347 A HA -0.006 4.317 4.320 0.004 0.000 0.217 347 A C 2.083 179.948 177.584 0.469 0.000 1.175 347 A CA 1.191 53.435 52.037 0.346 0.000 0.627 347 A CB -0.504 18.654 19.000 0.263 0.000 0.815 347 A HN 0.163 nan 8.150 nan 0.000 0.443 348 V N -1.638 118.518 119.914 0.402 0.000 2.407 348 V HA -0.204 3.919 4.120 0.004 0.000 0.245 348 V C 2.258 178.515 176.094 0.272 0.000 1.041 348 V CA 1.799 64.252 62.300 0.255 0.000 1.040 348 V CB -0.951 30.932 31.823 0.100 0.000 0.671 348 V HN 0.678 nan 8.190 nan 0.000 0.455 349 Y N 2.244 122.643 120.300 0.166 0.000 2.053 349 Y HA -0.356 4.196 4.550 0.004 0.000 0.277 349 Y C 2.917 178.926 175.900 0.182 0.000 1.159 349 Y CA 2.651 60.850 58.100 0.166 0.000 1.125 349 Y CB -0.799 37.741 38.460 0.134 0.000 0.969 349 Y HN 0.451 nan 8.280 nan 0.000 0.492 350 T N -1.827 112.848 114.554 0.201 0.000 2.904 350 T HA -0.050 4.303 4.350 0.004 0.000 0.267 350 T C 2.071 176.828 174.700 0.095 0.000 1.059 350 T CA 1.050 63.200 62.100 0.083 0.000 1.137 350 T CB -0.958 68.016 68.868 0.176 0.000 0.879 350 T HN 0.369 nan 8.240 nan 0.000 0.467 351 A N 1.280 124.230 122.820 0.217 0.000 1.877 351 A HA 0.070 4.392 4.320 0.004 0.000 0.216 351 A C 2.039 179.655 177.584 0.052 0.000 1.186 351 A CA 1.547 53.727 52.037 0.238 0.000 0.620 351 A CB -1.209 18.011 19.000 0.367 0.000 0.822 351 A HN 0.512 nan 8.150 nan 0.000 0.443 352 F N 1.641 121.542 119.950 -0.080 0.000 2.134 352 F HA -0.174 4.356 4.527 0.005 0.000 0.299 352 F C 1.954 177.623 175.800 -0.217 0.000 1.097 352 F CA 1.870 59.777 58.000 -0.155 0.000 1.264 352 F CB -0.424 38.504 39.000 -0.121 0.000 1.001 352 F HN 0.207 nan 8.300 nan 0.000 0.479 353 N N -0.014 118.444 118.700 -0.404 0.000 2.120 353 N HA -0.154 4.589 4.740 0.004 0.000 0.188 353 N C 1.842 177.108 175.510 -0.406 0.000 1.024 353 N CA 2.117 54.877 53.050 -0.483 0.000 0.852 353 N CB -1.025 37.236 38.487 -0.378 0.000 1.003 353 N HN 0.309 nan 8.380 nan 0.000 0.424 354 T N 1.041 115.414 114.554 -0.302 0.000 2.708 354 T HA -0.086 4.266 4.350 0.004 0.000 0.266 354 T C 1.995 176.390 174.700 -0.509 0.000 1.037 354 T CA 1.530 63.467 62.100 -0.271 0.000 1.146 354 T CB -0.476 68.344 68.868 -0.079 0.000 0.865 354 T HN 0.345 nan 8.240 nan 0.000 0.435 355 A N 1.509 123.809 122.820 -0.868 0.000 1.908 355 A HA -0.150 4.173 4.320 0.004 0.000 0.218 355 A C 2.255 179.553 177.584 -0.476 0.000 1.181 355 A CA 1.974 53.444 52.037 -0.945 0.000 0.627 355 A CB -0.555 18.001 19.000 -0.740 0.000 0.818 355 A HN 0.466 nan 8.150 nan 0.000 0.445 356 K N -1.184 118.871 120.400 -0.576 0.000 2.057 356 K HA -0.200 4.123 4.320 0.004 0.000 0.206 356 K C 2.335 178.765 176.600 -0.284 0.000 1.050 356 K CA 1.593 57.592 56.287 -0.480 0.000 0.935 356 K CB -0.110 31.925 32.500 -0.775 0.000 0.715 356 K HN 0.428 nan 8.250 nan 0.000 0.439 357 Q N 1.066 120.707 119.800 -0.265 0.000 2.079 357 Q HA -0.150 4.193 4.340 0.004 0.000 0.200 357 Q C 1.863 177.807 176.000 -0.094 0.000 0.974 357 Q CA 1.705 57.415 55.803 -0.154 0.000 0.840 357 Q CB 0.013 28.674 28.738 -0.128 0.000 0.898 357 Q HN 0.344 nan 8.270 nan 0.000 0.430 358 Q N -0.776 118.976 119.800 -0.080 0.000 2.084 358 Q HA -0.147 4.196 4.340 0.004 0.000 0.202 358 Q C 2.025 178.033 176.000 0.014 0.000 0.978 358 Q CA 1.376 57.188 55.803 0.013 0.000 0.844 358 Q CB -0.296 28.515 28.738 0.122 0.000 0.898 358 Q HN 0.505 nan 8.270 nan 0.000 0.426 359 A N 1.475 124.284 122.820 -0.019 0.000 1.940 359 A HA -0.229 4.093 4.320 0.004 0.000 0.219 359 A C 1.913 179.477 177.584 -0.033 0.000 1.176 359 A CA 1.568 53.599 52.037 -0.011 0.000 0.631 359 A CB -0.288 18.695 19.000 -0.029 0.000 0.814 359 A HN 0.198 nan 8.150 nan 0.000 0.446 360 K N -0.889 119.479 120.400 -0.053 0.000 2.103 360 K HA -0.091 4.231 4.320 0.004 0.000 0.204 360 K C 1.128 177.702 176.600 -0.043 0.000 1.052 360 K CA 1.402 57.659 56.287 -0.050 0.000 0.945 360 K CB -0.092 32.372 32.500 -0.060 0.000 0.722 360 K HN 0.405 nan 8.250 nan 0.000 0.443 361 D N 0.223 120.601 120.400 -0.036 0.000 2.338 361 D HA 0.067 4.709 4.640 0.004 0.000 0.224 361 D C 0.852 177.131 176.300 -0.035 0.000 0.967 361 D CA 0.382 54.365 54.000 -0.030 0.000 0.896 361 D CB 0.133 40.923 40.800 -0.017 0.000 1.028 361 D HN 0.003 nan 8.370 nan 0.000 0.493 362 L N 1.725 122.930 121.223 -0.029 0.000 2.472 362 L HA 0.245 4.588 4.340 0.004 0.000 0.260 362 L C -1.895 174.865 176.870 -0.184 0.000 1.209 362 L CA -1.703 53.102 54.840 -0.058 0.000 0.817 362 L CB -0.248 41.828 42.059 0.028 0.000 1.106 362 L HN -0.181 nan 8.230 nan 0.000 0.479 363 P HA -0.019 nan 4.420 nan 0.000 0.267 363 P C -1.019 175.930 177.300 -0.585 0.000 1.200 363 P CA -0.106 62.704 63.100 -0.484 0.000 0.772 363 P CB 0.317 31.637 31.700 -0.633 0.000 0.855 364 D N 1.975 122.180 120.400 -0.325 0.000 2.608 364 D HA 0.055 4.698 4.640 0.004 0.000 0.224 364 D C 0.030 176.253 176.300 -0.129 0.000 1.123 364 D CA 0.137 54.025 54.000 -0.187 0.000 1.030 364 D CB -0.905 39.844 40.800 -0.086 0.000 1.093 364 D HN 0.258 nan 8.370 nan 0.000 0.497 365 Y N 0.969 121.290 120.300 0.036 0.000 2.805 365 Y HA -0.075 4.478 4.550 0.004 0.000 0.337 365 Y C 1.425 177.340 175.900 0.026 0.000 1.252 365 Y CA -0.070 58.051 58.100 0.035 0.000 1.515 365 Y CB 0.202 38.693 38.460 0.052 0.000 1.305 365 Y HN 0.118 nan 8.280 nan 0.000 0.600 366 D N 0.998 121.514 120.400 0.193 0.000 2.390 366 D HA 0.052 4.694 4.640 0.004 0.000 0.236 366 D C -0.367 175.981 176.300 0.080 0.000 1.189 366 D CA -0.105 53.956 54.000 0.101 0.000 0.887 366 D CB 0.677 41.519 40.800 0.071 0.000 1.198 366 D HN 0.188 nan 8.370 nan 0.000 0.444 367 V N 3.574 123.509 119.914 0.036 0.000 2.479 367 V HA 0.100 4.222 4.120 0.004 0.000 0.281 367 V C -1.889 174.178 176.094 -0.045 0.000 1.031 367 V CA -1.183 61.115 62.300 -0.004 0.000 1.038 367 V CB 0.446 32.258 31.823 -0.018 0.000 0.981 367 V HN 0.431 nan 8.190 nan 0.000 0.478 368 P HA 0.099 nan 4.420 nan 0.000 0.262 368 P C -2.039 175.132 177.300 -0.214 0.000 1.182 368 P CA -0.985 62.014 63.100 -0.168 0.000 0.761 368 P CB 0.091 31.598 31.700 -0.322 0.000 0.795 369 P HA -0.220 nan 4.420 nan 0.000 0.216 369 P C 1.246 178.524 177.300 -0.038 0.000 1.150 369 P CA 1.519 64.601 63.100 -0.030 0.000 0.843 369 P CB -0.524 31.195 31.700 0.032 0.000 0.787 370 H N -1.309 117.757 119.070 -0.007 0.000 2.559 370 H HA 0.074 4.633 4.556 0.005 0.000 0.273 370 H C 1.308 176.637 175.328 0.002 0.000 1.000 370 H CA 0.622 56.663 56.048 -0.011 0.000 1.195 370 H CB -0.893 28.849 29.762 -0.032 0.000 1.368 370 H HN 0.223 nan 8.280 nan 0.000 0.592 371 L N 0.508 121.546 121.223 -0.309 0.000 2.607 371 L HA 0.208 4.551 4.340 0.004 0.000 0.228 371 L C 0.914 177.752 176.870 -0.054 0.000 1.123 371 L CA -0.119 54.637 54.840 -0.141 0.000 0.890 371 L CB 0.178 42.131 42.059 -0.177 0.000 1.103 371 L HN 0.026 nan 8.230 nan 0.000 0.468 372 R N 0.694 121.164 120.500 -0.050 0.000 2.649 372 R HA 0.164 4.507 4.340 0.004 0.000 0.270 372 R C -0.014 176.286 176.300 -0.001 0.000 1.105 372 R CA -0.677 55.410 56.100 -0.021 0.000 1.193 372 R CB 0.154 30.443 30.300 -0.018 0.000 1.120 372 R HN 0.092 nan 8.270 nan 0.000 0.561 373 N N -0.557 118.144 118.700 0.000 0.000 2.642 373 N HA -0.200 4.543 4.740 0.004 0.000 0.269 373 N C -1.365 174.151 175.510 0.009 0.000 1.073 373 N CA 1.204 54.257 53.050 0.005 0.000 0.748 373 N CB -0.821 37.670 38.487 0.008 0.000 0.894 373 N HN 0.744 nan 8.380 nan 0.000 0.548 374 A N 0.693 123.517 122.820 0.006 0.000 3.082 374 A HA 0.451 4.774 4.320 0.004 0.000 0.328 374 A C -1.304 176.280 177.584 -0.001 0.000 1.089 374 A CA -0.877 51.164 52.037 0.007 0.000 0.802 374 A CB 0.916 19.924 19.000 0.014 0.000 1.138 374 A HN 0.278 nan 8.150 nan 0.000 0.474 375 P HA 0.700 nan 4.420 nan 0.000 0.282 375 P C -0.094 177.202 177.300 -0.007 0.000 1.287 375 P CA 0.014 63.111 63.100 -0.005 0.000 0.792 375 P CB 1.005 32.703 31.700 -0.003 0.000 1.163 376 T N -3.655 110.893 114.554 -0.010 0.000 2.864 376 T HA 0.275 4.628 4.350 0.004 0.000 0.289 376 T C 0.529 175.223 174.700 -0.011 0.000 1.082 376 T CA -0.684 61.409 62.100 -0.012 0.000 1.009 376 T CB 0.536 69.395 68.868 -0.016 0.000 1.234 376 T HN 0.202 nan 8.240 nan 0.000 0.526 377 N N -0.470 118.223 118.700 -0.011 0.000 2.567 377 N HA 0.172 4.914 4.740 0.004 0.000 0.195 377 N C 1.107 176.610 175.510 -0.011 0.000 1.242 377 N CA -0.004 53.039 53.050 -0.010 0.000 0.884 377 N CB -0.726 37.755 38.487 -0.010 0.000 1.007 377 N HN 0.524 nan 8.380 nan 0.000 0.450 378 L N 0.344 121.560 121.223 -0.012 0.000 1.925 378 L HA -0.135 4.207 4.340 0.004 0.000 0.215 378 L C 2.193 179.056 176.870 -0.012 0.000 1.082 378 L CA 1.615 56.447 54.840 -0.014 0.000 0.764 378 L CB -0.371 41.678 42.059 -0.015 0.000 0.887 378 L HN 0.346 nan 8.230 nan 0.000 0.432 379 M N -0.667 118.927 119.600 -0.011 0.000 2.394 379 M HA 0.024 4.506 4.480 0.004 0.000 0.264 379 M C -0.262 176.033 176.300 -0.008 0.000 1.073 379 M CA 0.995 56.289 55.300 -0.010 0.000 1.111 379 M CB -0.138 32.457 32.600 -0.009 0.000 1.401 379 M HN 0.093 nan 8.290 nan 0.000 0.448 380 K N -0.351 120.044 120.400 -0.008 0.000 2.569 380 K HA 0.405 4.728 4.320 0.004 0.000 0.259 380 K C -1.038 175.558 176.600 -0.006 0.000 0.932 380 K CA -0.738 55.545 56.287 -0.007 0.000 0.833 380 K CB 1.383 33.880 32.500 -0.006 0.000 1.340 380 K HN 0.182 nan 8.250 nan 0.000 0.429 404 Y N 1.533 121.909 120.300 0.126 0.000 2.458 404 Y HA 0.453 5.006 4.550 0.005 0.000 0.256 404 Y C 0.089 175.950 175.900 -0.066 0.000 1.159 404 Y CA -0.060 58.050 58.100 0.018 0.000 1.261 404 Y CB 0.305 38.731 38.460 -0.058 0.000 1.119 404 Y HN 0.399 nan 8.280 nan 0.000 0.524 405 F N 1.009 121.025 119.950 0.111 0.000 2.380 405 F HA 0.427 4.957 4.527 0.005 0.000 0.321 405 F C -1.822 173.983 175.800 0.009 0.000 1.103 405 F CA -2.721 55.316 58.000 0.061 0.000 1.067 405 F CB 0.321 39.336 39.000 0.025 0.000 1.265 405 F HN -0.221 nan 8.300 nan 0.000 0.517 406 P HA -0.008 nan 4.420 nan 0.000 0.267 406 P C -2.154 175.127 177.300 -0.032 0.000 1.201 406 P CA -0.645 62.472 63.100 0.028 0.000 0.775 406 P CB 0.076 31.729 31.700 -0.078 0.000 0.854 407 P HA -0.211 nan 4.420 nan 0.000 0.216 407 P C 1.116 178.326 177.300 -0.150 0.000 1.153 407 P CA 1.633 64.679 63.100 -0.089 0.000 0.858 407 P CB -0.094 31.553 31.700 -0.087 0.000 0.789 408 E N -0.919 119.105 120.200 -0.294 0.000 2.209 408 E HA -0.110 4.243 4.350 0.004 0.000 0.196 408 E C 1.398 177.885 176.600 -0.188 0.000 0.993 408 E CA 0.894 57.123 56.400 -0.285 0.000 0.819 408 E CB -0.655 28.725 29.700 -0.533 0.000 0.745 408 E HN 0.290 nan 8.360 nan 0.000 0.477 409 L N 0.198 121.315 121.223 -0.176 0.000 2.769 409 L HA 0.189 4.531 4.340 0.004 0.000 0.240 409 L C 0.561 177.222 176.870 -0.350 0.000 1.163 409 L CA -0.436 54.280 54.840 -0.207 0.000 0.962 409 L CB 0.065 42.081 42.059 -0.073 0.000 1.258 409 L HN -0.063 nan 8.230 nan 0.000 0.513 410 K N 1.536 121.835 120.400 -0.169 0.000 2.550 410 K HA -0.149 4.173 4.320 0.004 0.000 0.280 410 K C 0.082 176.556 176.600 -0.210 0.000 0.987 410 K CA 0.830 57.043 56.287 -0.123 0.000 1.048 410 K CB 0.292 32.755 32.500 -0.062 0.000 0.879 410 K HN 0.159 nan 8.250 nan 0.000 0.491 411 D N 1.023 121.310 120.400 -0.189 0.000 2.911 411 D HA -0.139 4.503 4.640 0.004 0.000 0.199 411 D C -0.636 175.488 176.300 -0.294 0.000 1.041 411 D CA 1.140 55.039 54.000 -0.169 0.000 1.013 411 D CB -1.312 39.425 40.800 -0.106 0.000 1.093 411 D HN 0.640 nan 8.370 nan 0.000 0.431 412 T N 1.162 115.345 114.554 -0.619 0.000 2.908 412 T HA 0.094 4.447 4.350 0.004 0.000 0.301 412 T C 0.434 174.803 174.700 -0.551 0.000 1.019 412 T CA 0.600 62.245 62.100 -0.759 0.000 1.152 412 T CB 1.176 69.208 68.868 -1.393 0.000 0.966 412 T HN 0.150 nan 8.240 nan 0.000 0.540 413 Q N 1.910 121.475 119.800 -0.392 0.000 2.292 413 Q HA 0.334 4.677 4.340 0.004 0.000 0.270 413 Q C -0.797 175.076 176.000 -0.212 0.000 1.024 413 Q CA -0.674 54.941 55.803 -0.312 0.000 0.768 413 Q CB 0.841 29.416 28.738 -0.271 0.000 1.250 413 Q HN 0.740 nan 8.270 nan 0.000 0.447 414 Y N 1.996 122.316 120.300 0.033 0.000 2.500 414 Y HA 0.129 4.682 4.550 0.005 0.000 0.284 414 Y C -0.088 175.887 175.900 0.125 0.000 1.118 414 Y CA -0.102 58.092 58.100 0.155 0.000 1.241 414 Y CB 0.388 38.956 38.460 0.180 0.000 1.171 414 Y HN 0.579 nan 8.280 nan 0.000 0.540 415 Y N 0.958 121.198 120.300 -0.100 0.000 2.404 415 Y HA 0.407 4.960 4.550 0.005 0.000 0.344 415 Y C -1.593 174.047 175.900 -0.433 0.000 0.970 415 Y CA -2.244 55.794 58.100 -0.103 0.000 1.180 415 Y CB -0.233 38.216 38.460 -0.018 0.000 1.138 415 Y HN -0.096 nan 8.280 nan 0.000 0.510 416 F N 8.231 128.056 119.950 -0.209 0.000 2.363 416 F HA 0.391 4.920 4.527 0.004 0.000 0.366 416 F C -2.037 173.511 175.800 -0.421 0.000 1.083 416 F CA -2.436 55.402 58.000 -0.271 0.000 1.176 416 F CB 0.419 39.370 39.000 -0.082 0.000 1.432 416 F HN 0.421 nan 8.300 nan 0.000 0.482 417 P HA 0.029 nan 4.420 nan 0.000 0.266 417 P C 0.308 177.542 177.300 -0.111 0.000 1.195 417 P CA 0.082 62.932 63.100 -0.416 0.000 0.768 417 P CB 0.825 32.307 31.700 -0.362 0.000 0.838 418 T N -0.721 113.815 114.554 -0.029 0.000 2.810 418 T HA 0.202 4.554 4.350 0.004 0.000 0.277 418 T C 0.714 175.419 174.700 0.008 0.000 0.973 418 T CA -0.667 61.439 62.100 0.009 0.000 0.949 418 T CB -0.056 68.831 68.868 0.031 0.000 1.075 418 T HN 0.244 nan 8.240 nan 0.000 0.537 419 N N 0.371 119.078 118.700 0.013 0.000 2.389 419 N HA 0.174 4.917 4.740 0.004 0.000 0.237 419 N C -0.235 175.284 175.510 0.015 0.000 1.148 419 N CA -0.409 52.649 53.050 0.012 0.000 0.854 419 N CB 0.079 38.572 38.487 0.010 0.000 1.115 419 N HN 0.310 nan 8.380 nan 0.000 0.492 420 R N -0.071 120.441 120.500 0.021 0.000 2.637 420 R HA 0.587 4.929 4.340 0.004 0.000 0.291 420 R C 0.814 177.130 176.300 0.026 0.000 0.963 420 R CA -0.642 55.470 56.100 0.020 0.000 0.901 420 R CB 1.296 31.609 30.300 0.021 0.000 1.160 420 R HN 0.131 nan 8.270 nan 0.000 0.457 421 G N 2.362 111.173 108.800 0.018 0.000 2.594 421 G HA2 -0.362 3.600 3.960 0.004 0.000 0.297 421 G HA3 -0.362 3.600 3.960 0.004 0.000 0.297 421 G C 0.949 175.868 174.900 0.031 0.000 1.273 421 G CA 0.372 45.485 45.100 0.021 0.000 0.974 421 G HN 0.538 nan 8.290 nan 0.000 0.552 422 M N 0.388 120.013 119.600 0.041 0.000 2.195 422 M HA -0.082 4.400 4.480 0.004 0.000 0.260 422 M C 2.357 178.690 176.300 0.055 0.000 1.066 422 M CA 2.234 57.562 55.300 0.048 0.000 1.089 422 M CB -1.406 31.228 32.600 0.056 0.000 1.377 422 M HN 0.715 nan 8.290 nan 0.000 0.411 423 E N 0.241 120.479 120.200 0.063 0.000 2.267 423 E HA -0.154 4.199 4.350 0.004 0.000 0.197 423 E C 1.943 178.565 176.600 0.037 0.000 0.998 423 E CA 0.684 57.123 56.400 0.066 0.000 0.830 423 E CB -0.259 29.485 29.700 0.073 0.000 0.751 423 E HN 0.529 nan 8.360 nan 0.000 0.491 424 I N 0.926 121.514 120.570 0.030 0.000 2.118 424 I HA -0.350 3.823 4.170 0.004 0.000 0.241 424 I C 2.318 178.448 176.117 0.022 0.000 1.070 424 I CA 1.385 62.698 61.300 0.021 0.000 1.327 424 I CB -0.237 37.774 38.000 0.018 0.000 1.034 424 I HN 0.043 nan 8.210 nan 0.000 0.405 425 Q N 0.589 120.406 119.800 0.028 0.000 2.079 425 Q HA -0.104 4.238 4.340 0.004 0.000 0.200 425 Q C 2.192 178.212 176.000 0.034 0.000 0.974 425 Q CA 1.596 57.416 55.803 0.028 0.000 0.840 425 Q CB -0.377 28.379 28.738 0.030 0.000 0.898 425 Q HN 0.503 nan 8.270 nan 0.000 0.430 426 I N 0.558 121.157 120.570 0.049 0.000 2.163 426 I HA -0.349 3.824 4.170 0.004 0.000 0.243 426 I C 2.387 178.529 176.117 0.042 0.000 1.085 426 I CA 1.410 62.750 61.300 0.068 0.000 1.347 426 I CB -0.332 37.742 38.000 0.124 0.000 1.044 426 I HN 0.207 nan 8.210 nan 0.000 0.408 427 K N 1.178 121.587 120.400 0.014 0.000 2.026 427 K HA -0.236 4.086 4.320 0.004 0.000 0.208 427 K C 1.977 178.578 176.600 0.002 0.000 1.048 427 K CA 1.815 58.093 56.287 -0.015 0.000 0.929 427 K CB -0.087 32.400 32.500 -0.021 0.000 0.713 427 K HN 0.317 nan 8.250 nan 0.000 0.439 428 E N 0.421 120.628 120.200 0.011 0.000 2.130 428 E HA -0.240 4.112 4.350 0.004 0.000 0.196 428 E C 2.045 178.654 176.600 0.016 0.000 0.998 428 E CA 1.538 57.946 56.400 0.013 0.000 0.806 428 E CB 0.012 29.721 29.700 0.015 0.000 0.738 428 E HN 0.298 nan 8.360 nan 0.000 0.459 429 K N 0.883 121.296 120.400 0.022 0.000 2.031 429 K HA -0.091 4.231 4.320 0.004 0.000 0.205 429 K C 2.104 178.719 176.600 0.025 0.000 1.049 429 K CA 0.710 57.012 56.287 0.025 0.000 0.939 429 K CB 0.010 32.528 32.500 0.030 0.000 0.717 429 K HN 0.051 nan 8.250 nan 0.000 0.438 430 L N 1.101 122.340 121.223 0.027 0.000 2.046 430 L HA -0.169 4.173 4.340 0.004 0.000 0.208 430 L C 2.409 179.287 176.870 0.013 0.000 1.077 430 L CA 1.413 56.267 54.840 0.024 0.000 0.747 430 L CB -0.436 41.636 42.059 0.022 0.000 0.896 430 L HN 0.313 nan 8.230 nan 0.000 0.432 431 E N -0.076 120.128 120.200 0.007 0.000 2.031 431 E HA -0.268 4.084 4.350 0.004 0.000 0.193 431 E C 2.229 178.837 176.600 0.014 0.000 0.994 431 E CA 0.976 57.381 56.400 0.009 0.000 0.800 431 E CB -0.292 29.414 29.700 0.010 0.000 0.752 431 E HN 0.338 nan 8.360 nan 0.000 0.447 432 R N 1.688 122.197 120.500 0.015 0.000 2.133 432 R HA -0.214 4.128 4.340 0.004 0.000 0.245 432 R C 2.318 178.629 176.300 0.018 0.000 1.137 432 R CA 2.145 58.255 56.100 0.016 0.000 0.947 432 R CB -0.472 29.838 30.300 0.016 0.000 0.865 432 R HN 0.250 nan 8.270 nan 0.000 0.437 433 L N -0.441 120.796 121.223 0.022 0.000 2.591 433 L HA 0.343 4.685 4.340 0.004 0.000 0.228 433 L C 1.059 177.947 176.870 0.030 0.000 1.133 433 L CA 0.172 55.029 54.840 0.028 0.000 0.880 433 L CB -0.473 41.606 42.059 0.033 0.000 1.033 433 L HN -0.091 nan 8.230 nan 0.000 0.450 434 R N 0.000 120.515 120.500 0.024 0.000 2.786 434 R HA 0.000 4.343 4.340 0.004 0.000 0.208 434 R CA 0.000 56.114 56.100 0.023 0.000 0.921 434 R CB 0.000 30.309 30.300 0.015 0.000 0.687 434 R HN 0.000 nan 8.270 nan 0.000 0.535