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 3l9q_1_B DATA FIRST_RESID 272 DATA SEQUENCE SLDQIDLLST KSFPPCMRQL HKALRENHHL RHGGRMQYGL FLKGIGLTLE DATA SEQUENCE QALQFWKQEF XXXXXXXXXX XXXXSYNIRH SFXXXXXRTD YTPFSCLKII DATA SEQUENCE LSNPPSQGDY HGCPFRHSDP ELLKQKLQSY KISPGGISQI LDLVKGTHYQ DATA SEQUENCE VACQKYFEMI HNVDDCGFSL NHPNQFFCES QRILNG 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 272 S HA 0.000 nan 4.470 nan 0.000 0.327 272 S C 0.000 174.671 174.600 0.118 0.000 1.055 272 S CA 0.000 58.259 58.200 0.098 0.000 1.107 272 S CB 0.000 63.255 63.200 0.092 0.000 0.593 273 L N 1.212 122.520 121.223 0.142 0.000 2.191 273 L HA -0.102 4.238 4.340 0.001 0.000 0.212 273 L C 2.063 179.067 176.870 0.224 0.000 1.103 273 L CA 2.609 57.564 54.840 0.192 0.000 0.769 273 L CB -0.708 41.452 42.059 0.168 0.000 0.908 273 L HN 0.998 nan 8.230 nan 0.000 0.438 274 D N -1.633 118.856 120.400 0.149 0.000 2.312 274 D HA -0.220 4.421 4.640 0.001 0.000 0.211 274 D C 1.795 178.163 176.300 0.114 0.000 0.964 274 D CA 0.568 54.650 54.000 0.137 0.000 0.877 274 D CB -0.275 40.577 40.800 0.086 0.000 0.924 274 D HN 0.268 nan 8.370 nan 0.000 0.515 275 Q N 0.203 120.063 119.800 0.100 0.000 2.364 275 Q HA -0.015 4.325 4.340 0.001 0.000 0.209 275 Q C 1.973 177.998 176.000 0.042 0.000 0.977 275 Q CA 0.745 56.589 55.803 0.068 0.000 0.885 275 Q CB -0.146 28.634 28.738 0.071 0.000 0.941 275 Q HN 0.721 nan 8.270 nan 0.000 0.464 276 I N -3.527 117.068 120.570 0.042 0.000 3.927 276 I HA 0.195 4.366 4.170 0.001 0.000 0.332 276 I C 0.322 176.285 176.117 -0.257 0.000 1.485 276 I CA -0.189 61.059 61.300 -0.086 0.000 1.131 276 I CB 0.321 38.280 38.000 -0.068 0.000 1.092 276 I HN -0.314 nan 8.210 nan 0.000 0.410 277 D N 1.805 122.170 120.400 -0.057 0.000 2.092 277 D HA -0.187 4.453 4.640 0.001 0.000 0.193 277 D C 1.981 178.193 176.300 -0.145 0.000 0.994 277 D CA 1.452 55.437 54.000 -0.025 0.000 0.828 277 D CB 0.026 40.874 40.800 0.080 0.000 0.963 277 D HN 0.398 nan 8.370 nan 0.000 0.450 278 L N 0.393 121.553 121.223 -0.106 0.000 2.056 278 L HA -0.073 4.268 4.340 0.001 0.000 0.207 278 L C 2.123 178.891 176.870 -0.171 0.000 1.078 278 L CA 1.186 55.962 54.840 -0.107 0.000 0.749 278 L CB -0.689 41.334 42.059 -0.059 0.000 0.901 278 L HN 0.019 nan 8.230 nan 0.000 0.433 279 L N -0.605 120.494 121.223 -0.207 0.000 2.042 279 L HA -0.209 4.131 4.340 0.001 0.000 0.210 279 L C 2.782 179.331 176.870 -0.535 0.000 1.076 279 L CA 2.187 56.886 54.840 -0.234 0.000 0.749 279 L CB -0.903 41.069 42.059 -0.146 0.000 0.893 279 L HN 0.598 nan 8.230 nan 0.000 0.432 280 S N -1.892 113.257 115.700 -0.920 0.000 2.382 280 S HA -0.225 4.246 4.470 0.001 0.000 0.228 280 S C 2.022 176.351 174.600 -0.452 0.000 1.027 280 S CA 1.639 59.061 58.200 -1.296 0.000 0.991 280 S CB -1.484 61.111 63.200 -1.009 0.000 0.823 280 S HN 0.696 nan 8.310 nan 0.000 0.469 281 T N -0.798 113.583 114.554 -0.288 0.000 2.904 281 T HA 0.141 4.492 4.350 0.001 0.000 0.267 281 T C 1.768 176.389 174.700 -0.133 0.000 1.059 281 T CA 0.616 62.606 62.100 -0.183 0.000 1.137 281 T CB -0.218 68.567 68.868 -0.138 0.000 0.879 281 T HN 0.229 nan 8.240 nan 0.000 0.467 282 K N 0.758 121.091 120.400 -0.112 0.000 2.211 282 K HA 0.311 4.631 4.320 0.001 0.000 0.201 282 K C 1.839 178.466 176.600 0.044 0.000 1.052 282 K CA 0.616 56.855 56.287 -0.081 0.000 0.973 282 K CB 0.245 32.701 32.500 -0.074 0.000 0.766 282 K HN 0.364 nan 8.250 nan 0.000 0.466 283 S N -0.411 115.409 115.700 0.201 0.000 2.679 283 S HA 0.257 4.727 4.470 0.001 0.000 0.258 283 S C -0.238 174.931 174.600 0.947 0.000 1.068 283 S CA -0.490 58.002 58.200 0.486 0.000 1.115 283 S CB 0.438 63.807 63.200 0.282 0.000 1.078 283 S HN -0.020 nan 8.310 nan 0.000 0.603 284 F N 3.939 124.152 119.950 0.439 0.000 2.412 284 F HA 0.448 4.975 4.527 0.001 0.000 0.348 284 F C -2.171 173.594 175.800 -0.058 0.000 1.102 284 F CA -3.300 54.875 58.000 0.292 0.000 1.196 284 F CB -0.038 39.024 39.000 0.103 0.000 1.144 284 F HN -0.021 nan 8.300 nan 0.000 0.541 285 P HA 0.144 nan 4.420 nan 0.000 0.272 285 P C -2.294 174.770 177.300 -0.393 0.000 1.240 285 P CA -1.319 61.219 63.100 -0.936 0.000 0.791 285 P CB 0.336 31.492 31.700 -0.906 0.000 0.978 286 P HA -0.169 nan 4.420 nan 0.000 0.216 286 P C 1.416 178.583 177.300 -0.221 0.000 1.150 286 P CA 1.533 64.457 63.100 -0.292 0.000 0.837 286 P CB -0.495 30.923 31.700 -0.470 0.000 0.786 287 C N -2.797 116.369 119.300 -0.223 0.000 2.425 287 C HA -0.030 4.431 4.460 0.001 0.000 0.277 287 C C 2.311 177.157 174.990 -0.240 0.000 1.280 287 C CA 0.696 59.605 59.018 -0.183 0.000 1.744 287 C CB -1.909 25.755 27.740 -0.127 0.000 1.989 287 C HN 0.106 nan 8.230 nan 0.000 0.491 288 M N 0.618 119.998 119.600 -0.367 0.000 2.466 288 M HA 0.100 4.581 4.480 0.001 0.000 0.265 288 M C 2.424 178.583 176.300 -0.235 0.000 1.122 288 M CA 0.906 55.919 55.300 -0.478 0.000 1.157 288 M CB -1.298 30.628 32.600 -1.123 0.000 1.352 288 M HN 0.511 nan 8.290 nan 0.000 0.464 289 R N 1.478 121.946 120.500 -0.055 0.000 2.091 289 R HA -0.214 4.127 4.340 0.001 0.000 0.238 289 R C 2.328 178.617 176.300 -0.017 0.000 1.136 289 R CA 2.165 58.297 56.100 0.053 0.000 0.959 289 R CB -0.177 30.113 30.300 -0.017 0.000 0.856 289 R HN 0.608 nan 8.270 nan 0.000 0.437 290 Q N -0.148 119.617 119.800 -0.058 0.000 2.167 290 Q HA -0.153 4.188 4.340 0.001 0.000 0.202 290 Q C 1.998 177.906 176.000 -0.153 0.000 0.970 290 Q CA 1.351 57.119 55.803 -0.058 0.000 0.855 290 Q CB -0.251 28.461 28.738 -0.043 0.000 0.911 290 Q HN 0.394 nan 8.270 nan 0.000 0.438 291 L N -0.003 121.064 121.223 -0.260 0.000 2.109 291 L HA -0.117 4.223 4.340 0.001 0.000 0.207 291 L C 2.638 179.165 176.870 -0.572 0.000 1.086 291 L CA 1.410 56.013 54.840 -0.394 0.000 0.760 291 L CB -0.436 41.363 42.059 -0.434 0.000 0.910 291 L HN 0.357 nan 8.230 nan 0.000 0.437 292 H N 0.413 119.027 119.070 -0.761 0.000 2.321 292 H HA -0.239 4.318 4.556 0.001 0.000 0.300 292 H C 2.248 177.418 175.328 -0.263 0.000 1.087 292 H CA 2.125 57.875 56.048 -0.498 0.000 1.319 292 H CB 0.176 29.836 29.762 -0.169 0.000 1.379 292 H HN 0.030 nan 8.280 nan 0.000 0.501 293 K N 0.221 120.497 120.400 -0.206 0.000 2.026 293 K HA -0.062 4.259 4.320 0.001 0.000 0.208 293 K C 2.282 178.684 176.600 -0.331 0.000 1.048 293 K CA 1.399 57.558 56.287 -0.214 0.000 0.929 293 K CB -0.588 31.861 32.500 -0.084 0.000 0.713 293 K HN 0.349 nan 8.250 nan 0.000 0.439 294 A N 0.631 123.210 122.820 -0.400 0.000 1.902 294 A HA -0.123 4.197 4.320 0.001 0.000 0.217 294 A C 2.115 179.380 177.584 -0.532 0.000 1.181 294 A CA 1.617 53.291 52.037 -0.605 0.000 0.623 294 A CB -0.768 17.642 19.000 -0.984 0.000 0.818 294 A HN 0.386 nan 8.150 nan 0.000 0.443 295 L N -0.393 120.543 121.223 -0.478 0.000 2.046 295 L HA -0.125 4.216 4.340 0.001 0.000 0.208 295 L C 2.421 179.016 176.870 -0.458 0.000 1.077 295 L CA 1.737 56.308 54.840 -0.449 0.000 0.747 295 L CB -0.485 41.332 42.059 -0.404 0.000 0.896 295 L HN 0.241 nan 8.230 nan 0.000 0.432 296 R N -0.069 120.137 120.500 -0.489 0.000 2.075 296 R HA -0.109 4.232 4.340 0.001 0.000 0.232 296 R C 2.127 178.117 176.300 -0.517 0.000 1.126 296 R CA 1.692 57.516 56.100 -0.460 0.000 0.963 296 R CB -0.481 29.568 30.300 -0.418 0.000 0.858 296 R HN 0.585 nan 8.270 nan 0.000 0.435 297 E N 0.070 120.020 120.200 -0.418 0.000 2.122 297 E HA -0.034 4.316 4.350 0.001 0.000 0.190 297 E C 1.292 177.707 176.600 -0.309 0.000 0.977 297 E CA 0.543 56.748 56.400 -0.324 0.000 0.820 297 E CB 0.079 29.650 29.700 -0.215 0.000 0.770 297 E HN 0.276 nan 8.360 nan 0.000 0.462 298 N N -0.049 118.464 118.700 -0.311 0.000 2.325 298 N HA -0.002 4.738 4.740 0.001 0.000 0.182 298 N C -0.438 175.105 175.510 0.055 0.000 1.088 298 N CA 0.399 53.385 53.050 -0.107 0.000 0.879 298 N CB 0.281 38.683 38.487 -0.142 0.000 0.983 298 N HN 0.185 nan 8.380 nan 0.000 0.471 299 H N -1.105 117.946 119.070 -0.032 0.000 2.958 299 H HA -0.192 4.364 4.556 0.001 0.000 0.274 299 H C -0.148 175.293 175.328 0.188 0.000 1.184 299 H CA 1.555 57.641 56.048 0.063 0.000 1.143 299 H CB -1.804 28.011 29.762 0.089 0.000 1.297 299 H HN 0.437 nan 8.280 nan 0.000 0.356 300 H N -0.892 118.166 119.070 -0.020 0.000 3.043 300 H HA 0.523 5.079 4.556 0.001 0.000 0.317 300 H C -1.532 173.734 175.328 -0.104 0.000 1.321 300 H CA -0.709 55.347 56.048 0.013 0.000 1.243 300 H CB 1.007 30.844 29.762 0.125 0.000 1.924 300 H HN 0.077 nan 8.280 nan 0.000 0.527 301 L N 3.536 124.296 121.223 -0.771 0.000 2.401 301 L HA 0.510 4.851 4.340 0.001 0.000 0.266 301 L C 0.448 176.936 176.870 -0.636 0.000 0.991 301 L CA -0.888 53.645 54.840 -0.511 0.000 0.818 301 L CB 2.489 44.374 42.059 -0.290 0.000 1.321 301 L HN 0.523 nan 8.230 nan 0.000 0.413 302 R N -0.116 120.270 120.500 -0.190 0.000 2.863 302 R HA 0.001 4.342 4.340 0.001 0.000 0.273 302 R C 0.958 177.287 176.300 0.049 0.000 1.057 302 R CA -0.193 55.922 56.100 0.024 0.000 1.191 302 R CB 0.393 30.782 30.300 0.149 0.000 1.104 302 R HN 0.538 nan 8.270 nan 0.000 0.519 303 H N 0.567 119.658 119.070 0.034 0.000 2.319 303 H HA -0.109 4.447 4.556 0.001 0.000 0.299 303 H C 1.919 177.245 175.328 -0.003 0.000 1.092 303 H CA 2.363 58.425 56.048 0.024 0.000 1.302 303 H CB -0.438 29.346 29.762 0.037 0.000 1.373 303 H HN 0.806 nan 8.280 nan 0.000 0.497 304 G N -0.918 107.868 108.800 -0.023 0.000 2.440 304 G HA2 -0.268 3.693 3.960 0.001 0.000 0.218 304 G HA3 -0.268 3.693 3.960 0.001 0.000 0.218 304 G C 1.935 176.724 174.900 -0.185 0.000 1.154 304 G CA 0.786 45.734 45.100 -0.253 0.000 0.767 304 G HN 0.597 nan 8.290 nan 0.000 0.552 305 G N 0.160 108.966 108.800 0.008 0.000 2.394 305 G HA2 -0.091 3.870 3.960 0.001 0.000 0.215 305 G HA3 -0.091 3.870 3.960 0.001 0.000 0.215 305 G C 1.910 176.795 174.900 -0.026 0.000 1.165 305 G CA 0.554 45.683 45.100 0.049 0.000 0.784 305 G HN 0.409 nan 8.290 nan 0.000 0.535 306 R N -0.576 119.870 120.500 -0.089 0.000 2.105 306 R HA -0.024 4.316 4.340 0.001 0.000 0.239 306 R C 2.616 178.821 176.300 -0.158 0.000 1.135 306 R CA 1.263 57.307 56.100 -0.094 0.000 0.967 306 R CB -0.298 29.959 30.300 -0.073 0.000 0.861 306 R HN 0.279 nan 8.270 nan 0.000 0.442 307 M N 0.426 119.855 119.600 -0.284 0.000 2.077 307 M HA -0.152 4.328 4.480 0.001 0.000 0.261 307 M C 2.331 178.364 176.300 -0.444 0.000 1.070 307 M CA 1.589 56.683 55.300 -0.343 0.000 1.125 307 M CB -1.022 31.383 32.600 -0.324 0.000 1.339 307 M HN 0.176 nan 8.290 nan 0.000 0.409 308 Q N -0.728 118.885 119.800 -0.313 0.000 2.061 308 Q HA -0.243 4.097 4.340 0.001 0.000 0.204 308 Q C 2.144 178.056 176.000 -0.146 0.000 0.984 308 Q CA 1.815 57.429 55.803 -0.314 0.000 0.846 308 Q CB -0.241 28.518 28.738 0.036 0.000 0.902 308 Q HN 0.472 nan 8.270 nan 0.000 0.421 309 Y N 0.036 120.229 120.300 -0.178 0.000 2.243 309 Y HA 0.094 4.645 4.550 0.001 0.000 0.293 309 Y C 2.044 177.908 175.900 -0.061 0.000 1.124 309 Y CA 1.440 59.479 58.100 -0.102 0.000 1.159 309 Y CB -0.770 37.642 38.460 -0.080 0.000 1.008 309 Y HN 0.186 nan 8.280 nan 0.000 0.527 310 G N 0.414 109.112 108.800 -0.171 0.000 2.418 310 G HA2 -0.235 3.725 3.960 0.001 0.000 0.217 310 G HA3 -0.235 3.725 3.960 0.001 0.000 0.217 310 G C 1.739 176.515 174.900 -0.207 0.000 1.158 310 G CA 1.195 46.157 45.100 -0.229 0.000 0.771 310 G HN 0.437 nan 8.290 nan 0.000 0.545 311 L N -0.759 120.341 121.223 -0.204 0.000 2.093 311 L HA 0.055 4.396 4.340 0.001 0.000 0.208 311 L C 2.536 179.326 176.870 -0.134 0.000 1.085 311 L CA 0.804 55.543 54.840 -0.168 0.000 0.755 311 L CB -0.424 41.452 42.059 -0.306 0.000 0.904 311 L HN 0.254 nan 8.230 nan 0.000 0.435 312 F N 0.867 120.653 119.950 -0.272 0.000 2.095 312 F HA -0.236 4.291 4.527 0.001 0.000 0.298 312 F C 2.155 177.746 175.800 -0.349 0.000 1.104 312 F CA 1.589 59.439 58.000 -0.250 0.000 1.232 312 F CB -0.218 38.644 39.000 -0.230 0.000 0.987 312 F HN -0.130 nan 8.300 nan 0.000 0.475 313 L N 0.167 121.103 121.223 -0.479 0.000 2.046 313 L HA -0.215 4.126 4.340 0.001 0.000 0.208 313 L C 2.564 179.136 176.870 -0.496 0.000 1.077 313 L CA 1.122 55.600 54.840 -0.602 0.000 0.747 313 L CB -0.732 41.014 42.059 -0.522 0.000 0.896 313 L HN 0.020 nan 8.230 nan 0.000 0.432 314 K N 0.295 120.470 120.400 -0.376 0.000 2.103 314 K HA -0.120 4.200 4.320 0.001 0.000 0.207 314 K C 2.026 178.435 176.600 -0.320 0.000 1.048 314 K CA 1.447 57.529 56.287 -0.342 0.000 0.930 314 K CB -0.803 31.517 32.500 -0.299 0.000 0.716 314 K HN 0.400 nan 8.250 nan 0.000 0.444 315 G N 0.730 109.335 108.800 -0.326 0.000 2.509 315 G HA2 -0.140 3.820 3.960 0.001 0.000 0.218 315 G HA3 -0.140 3.820 3.960 0.001 0.000 0.218 315 G C 1.357 176.041 174.900 -0.360 0.000 1.124 315 G CA 0.213 45.140 45.100 -0.287 0.000 0.776 315 G HN 0.266 nan 8.290 nan 0.000 0.547 316 I N 0.025 120.281 120.570 -0.524 0.000 3.956 316 I HA 0.252 4.423 4.170 0.001 0.000 0.333 316 I C 1.664 177.583 176.117 -0.329 0.000 1.302 316 I CA 0.411 61.415 61.300 -0.494 0.000 1.122 316 I CB 0.388 37.858 38.000 -0.883 0.000 1.013 316 I HN 0.211 nan 8.210 nan 0.000 0.405 317 G N 1.841 110.454 108.800 -0.311 0.000 2.140 317 G HA2 -0.200 3.760 3.960 0.001 0.000 0.211 317 G HA3 -0.200 3.760 3.960 0.001 0.000 0.211 317 G C -0.177 174.540 174.900 -0.304 0.000 1.013 317 G CA -0.378 44.564 45.100 -0.263 0.000 0.705 317 G HN 0.252 nan 8.290 nan 0.000 0.508 318 L N 0.222 121.249 121.223 -0.327 0.000 2.381 318 L HA 0.685 5.026 4.340 0.001 0.000 0.268 318 L C -0.000 176.693 176.870 -0.294 0.000 0.997 318 L CA -0.913 53.750 54.840 -0.295 0.000 0.818 318 L CB 2.419 44.318 42.059 -0.267 0.000 1.310 318 L HN 0.079 nan 8.230 nan 0.000 0.416 319 T N 3.281 117.678 114.554 -0.262 0.000 2.758 319 T HA 0.421 4.772 4.350 0.001 0.000 0.285 319 T C -0.525 174.075 174.700 -0.166 0.000 0.981 319 T CA -0.319 61.631 62.100 -0.250 0.000 0.965 319 T CB 1.294 69.982 68.868 -0.301 0.000 0.927 319 T HN 0.218 nan 8.240 nan 0.000 0.448 320 L N 5.287 126.427 121.223 -0.137 0.000 2.276 320 L HA 0.569 4.909 4.340 0.001 0.000 0.286 320 L C 0.048 176.932 176.870 0.024 0.000 1.061 320 L CA 0.135 54.948 54.840 -0.045 0.000 0.807 320 L CB 0.100 42.107 42.059 -0.088 0.000 1.177 320 L HN 0.789 nan 8.230 nan 0.000 0.429 321 E N 3.195 123.430 120.200 0.059 0.000 2.430 321 E HA 0.346 4.697 4.350 0.001 0.000 0.279 321 E C -1.689 174.861 176.600 -0.084 0.000 1.003 321 E CA -1.017 55.388 56.400 0.009 0.000 0.801 321 E CB 1.230 30.914 29.700 -0.027 0.000 1.313 321 E HN 0.581 nan 8.360 nan 0.000 0.459 322 Q N 1.042 120.707 119.800 -0.225 0.000 2.307 322 Q HA 0.565 4.906 4.340 0.001 0.000 0.262 322 Q C -1.161 174.726 176.000 -0.188 0.000 0.961 322 Q CA -0.674 54.890 55.803 -0.397 0.000 0.882 322 Q CB 1.616 29.999 28.738 -0.591 0.000 1.264 322 Q HN 0.648 nan 8.270 nan 0.000 0.446 323 A N 4.208 126.946 122.820 -0.136 0.000 2.409 323 A HA 0.445 4.766 4.320 0.001 0.000 0.262 323 A C -1.008 176.517 177.584 -0.098 0.000 1.113 323 A CA -0.228 51.768 52.037 -0.068 0.000 0.790 323 A CB 0.206 19.194 19.000 -0.020 0.000 1.046 323 A HN 0.645 nan 8.150 nan 0.000 0.496 324 L N 0.968 122.136 121.223 -0.092 0.000 2.260 324 L HA 0.479 4.819 4.340 0.001 0.000 0.265 324 L C 0.312 177.038 176.870 -0.240 0.000 1.015 324 L CA -0.193 54.552 54.840 -0.158 0.000 0.826 324 L CB 1.311 43.289 42.059 -0.136 0.000 1.373 324 L HN 0.751 nan 8.230 nan 0.000 0.450 325 Q N 0.379 119.899 119.800 -0.467 0.000 2.368 325 Q HA 0.240 4.581 4.340 0.001 0.000 0.263 325 Q C 0.253 175.705 176.000 -0.914 0.000 1.009 325 Q CA -0.402 54.770 55.803 -1.051 0.000 0.818 325 Q CB 1.097 28.893 28.738 -1.570 0.000 1.239 325 Q HN 0.553 nan 8.270 nan 0.000 0.464 326 F N 0.734 120.423 119.950 -0.434 0.000 2.269 326 F HA -0.102 4.426 4.527 0.001 0.000 0.301 326 F C 1.164 176.943 175.800 -0.034 0.000 1.082 326 F CA 0.456 58.394 58.000 -0.104 0.000 1.360 326 F CB -0.349 38.709 39.000 0.095 0.000 1.041 326 F HN 0.615 nan 8.300 nan 0.000 0.512 327 W N 0.955 121.959 121.300 -0.493 0.000 3.256 327 W HA 0.363 5.023 4.660 0.001 0.000 0.269 327 W C 0.160 176.602 176.519 -0.128 0.000 1.310 327 W CA -0.691 56.484 57.345 -0.283 0.000 1.673 327 W CB -0.463 28.710 29.460 -0.478 0.000 1.115 327 W HN -0.352 nan 8.180 nan 0.000 0.686 328 K N 2.434 122.538 120.400 -0.494 0.000 2.201 328 K HA 0.175 4.495 4.320 0.001 0.000 0.278 328 K C -0.367 176.136 176.600 -0.163 0.000 1.027 328 K CA -0.510 55.588 56.287 -0.315 0.000 0.909 328 K CB 1.400 33.636 32.500 -0.440 0.000 1.062 328 K HN 0.202 nan 8.250 nan 0.000 0.465 329 Q N 1.465 121.212 119.800 -0.088 0.000 2.352 329 Q HA -0.025 4.316 4.340 0.001 0.000 0.260 329 Q C 0.834 176.751 176.000 -0.138 0.000 0.976 329 Q CA 0.268 56.036 55.803 -0.057 0.000 0.881 329 Q CB 0.790 29.525 28.738 -0.005 0.000 1.235 329 Q HN 0.607 nan 8.270 nan 0.000 0.419 330 E N 2.875 122.963 120.200 -0.185 0.000 2.190 330 E HA 0.039 4.389 4.350 0.001 0.000 0.191 330 E C -0.570 175.607 176.600 -0.704 0.000 0.978 330 E CA 0.390 56.511 56.400 -0.465 0.000 0.839 330 E CB 0.401 29.763 29.700 -0.562 0.000 0.787 330 E HN 0.501 nan 8.360 nan 0.000 0.473 347 Y N 3.416 123.760 120.300 0.073 0.000 2.304 347 Y HA 0.550 5.100 4.550 0.001 0.000 0.328 347 Y C 0.928 176.861 175.900 0.054 0.000 1.123 347 Y CA -0.142 57.993 58.100 0.058 0.000 1.218 347 Y CB 1.052 39.547 38.460 0.059 0.000 1.207 347 Y HN 0.603 nan 8.280 nan 0.000 0.495 348 N N 3.059 121.853 118.700 0.158 0.000 2.328 348 N HA 0.563 5.304 4.740 0.001 0.000 0.299 348 N C -1.204 174.359 175.510 0.088 0.000 1.179 348 N CA -0.720 52.394 53.050 0.107 0.000 0.793 348 N CB 2.049 40.571 38.487 0.058 0.000 1.366 348 N HN 0.609 nan 8.380 nan 0.000 0.493 349 I N -1.716 118.894 120.570 0.067 0.000 2.569 349 I HA 0.735 4.906 4.170 0.001 0.000 0.296 349 I C -0.330 175.792 176.117 0.008 0.000 1.028 349 I CA -0.976 60.334 61.300 0.018 0.000 1.082 349 I CB 2.095 40.110 38.000 0.025 0.000 1.264 349 I HN 0.450 nan 8.210 nan 0.000 0.429 350 R N 2.379 122.851 120.500 -0.047 0.000 2.764 350 R HA 0.496 4.836 4.340 0.001 0.000 0.270 350 R C -1.010 175.260 176.300 -0.049 0.000 1.014 350 R CA -0.955 55.137 56.100 -0.013 0.000 0.904 350 R CB 1.007 31.271 30.300 -0.061 0.000 1.236 350 R HN 0.618 nan 8.270 nan 0.000 0.466 351 H N 0.869 119.873 119.070 -0.110 0.000 3.001 351 H HA 0.033 4.589 4.556 0.001 0.000 0.334 351 H C 0.014 175.199 175.328 -0.238 0.000 1.034 351 H CA 0.616 56.597 56.048 -0.111 0.000 1.420 351 H CB 0.842 30.595 29.762 -0.015 0.000 1.405 351 H HN 0.464 nan 8.280 nan 0.000 0.593 352 S N 2.901 118.507 115.700 -0.157 0.000 2.572 352 S HA 0.068 4.539 4.470 0.001 0.000 0.279 352 S C 0.128 174.684 174.600 -0.074 0.000 1.341 352 S CA -0.515 57.530 58.200 -0.257 0.000 1.043 352 S CB 0.277 63.331 63.200 -0.243 0.000 0.887 352 S HN 0.254 nan 8.310 nan 0.000 0.516 360 T N -0.243 114.173 114.554 -0.230 0.000 2.802 360 T HA 0.153 4.503 4.350 0.001 0.000 0.311 360 T C -2.142 172.293 174.700 -0.442 0.000 1.405 360 T CA -0.521 61.373 62.100 -0.344 0.000 1.016 360 T CB 2.011 70.611 68.868 -0.447 0.000 1.352 360 T HN 0.020 nan 8.240 nan 0.000 0.498 361 D N 1.502 121.730 120.400 -0.287 0.000 2.352 361 D HA 0.210 4.851 4.640 0.001 0.000 0.245 361 D C -0.114 176.075 176.300 -0.186 0.000 1.224 361 D CA 0.054 53.956 54.000 -0.164 0.000 0.879 361 D CB 0.211 40.985 40.800 -0.044 0.000 1.057 361 D HN 0.462 nan 8.370 nan 0.000 0.491 362 Y N 1.840 122.145 120.300 0.008 0.000 2.470 362 Y HA 0.113 4.663 4.550 0.001 0.000 0.302 362 Y C 0.933 176.827 175.900 -0.010 0.000 1.194 362 Y CA -0.117 57.971 58.100 -0.020 0.000 1.271 362 Y CB -0.153 38.284 38.460 -0.039 0.000 1.092 362 Y HN 0.207 nan 8.280 nan 0.000 0.513 363 T N 3.988 118.626 114.554 0.139 0.000 2.761 363 T HA 0.100 4.451 4.350 0.001 0.000 0.287 363 T C -2.320 172.488 174.700 0.181 0.000 0.931 363 T CA -1.097 61.089 62.100 0.143 0.000 1.164 363 T CB 0.340 69.292 68.868 0.140 0.000 0.876 363 T HN -0.008 nan 8.240 nan 0.000 0.534 364 P HA 0.185 nan 4.420 nan 0.000 0.271 364 P C -0.157 177.376 177.300 0.389 0.000 1.218 364 P CA -0.615 62.603 63.100 0.197 0.000 0.780 364 P CB 0.306 32.172 31.700 0.276 0.000 0.901 365 F N 0.556 120.555 119.950 0.081 0.000 2.529 365 F HA 0.098 4.625 4.527 0.001 0.000 0.365 365 F C 1.644 177.255 175.800 -0.315 0.000 1.102 365 F CA -0.655 57.325 58.000 -0.033 0.000 1.271 365 F CB -0.586 38.387 39.000 -0.044 0.000 1.120 365 F HN 0.248 nan 8.300 nan 0.000 0.579 366 S N 1.223 116.889 115.700 -0.056 0.000 2.655 366 S HA 0.160 4.630 4.470 0.001 0.000 0.265 366 S C 1.104 175.648 174.600 -0.093 0.000 1.240 366 S CA -0.773 57.284 58.200 -0.239 0.000 0.986 366 S CB 0.826 64.066 63.200 0.067 0.000 0.985 366 S HN 0.701 nan 8.310 nan 0.000 0.562 367 C N 0.244 119.526 119.300 -0.029 0.000 2.413 367 C HA -0.039 4.422 4.460 0.001 0.000 0.276 367 C C 2.700 177.722 174.990 0.052 0.000 1.248 367 C CA 0.500 59.546 59.018 0.046 0.000 1.742 367 C CB -1.795 26.008 27.740 0.106 0.000 2.017 367 C HN 0.812 nan 8.230 nan 0.000 0.481 368 L N 0.664 121.918 121.223 0.052 0.000 2.141 368 L HA -0.148 4.192 4.340 0.001 0.000 0.209 368 L C 2.648 179.522 176.870 0.006 0.000 1.094 368 L CA 1.452 56.319 54.840 0.044 0.000 0.763 368 L CB -0.638 41.451 42.059 0.051 0.000 0.908 368 L HN 0.425 nan 8.230 nan 0.000 0.437 369 K N 0.993 121.376 120.400 -0.028 0.000 2.057 369 K HA -0.179 4.141 4.320 0.001 0.000 0.207 369 K C 2.029 178.559 176.600 -0.117 0.000 1.049 369 K CA 1.440 57.655 56.287 -0.120 0.000 0.931 369 K CB -0.056 32.309 32.500 -0.226 0.000 0.714 369 K HN 0.204 nan 8.250 nan 0.000 0.440 370 I N 0.626 121.177 120.570 -0.031 0.000 2.252 370 I HA -0.242 3.929 4.170 0.001 0.000 0.245 370 I C 2.180 178.370 176.117 0.122 0.000 1.102 370 I CA 1.065 62.399 61.300 0.056 0.000 1.385 370 I CB -0.130 37.936 38.000 0.109 0.000 1.064 370 I HN 0.170 nan 8.210 nan 0.000 0.414 371 I N 0.267 120.876 120.570 0.065 0.000 2.286 371 I HA -0.236 3.934 4.170 0.001 0.000 0.245 371 I C 2.112 178.242 176.117 0.023 0.000 1.104 371 I CA 1.370 62.669 61.300 -0.003 0.000 1.397 371 I CB -0.048 37.939 38.000 -0.021 0.000 1.072 371 I HN 0.172 nan 8.210 nan 0.000 0.417 372 L N -0.467 120.777 121.223 0.035 0.000 2.477 372 L HA 0.118 4.458 4.340 0.001 0.000 0.220 372 L C 0.956 177.845 176.870 0.031 0.000 1.106 372 L CA -0.064 54.795 54.840 0.031 0.000 0.851 372 L CB -0.130 41.941 42.059 0.021 0.000 0.994 372 L HN 0.245 nan 8.230 nan 0.000 0.462 373 S N -1.734 113.978 115.700 0.021 0.000 2.634 373 S HA 0.385 4.855 4.470 0.001 0.000 0.296 373 S C -0.082 174.525 174.600 0.011 0.000 1.104 373 S CA -0.680 57.515 58.200 -0.009 0.000 0.920 373 S CB 1.568 64.721 63.200 -0.079 0.000 1.111 373 S HN 0.349 nan 8.310 nan 0.000 0.493 374 N N 0.265 118.966 118.700 0.001 0.000 2.671 374 N HA -0.100 4.641 4.740 0.001 0.000 0.261 374 N C -2.926 172.633 175.510 0.081 0.000 1.053 374 N CA 0.302 53.371 53.050 0.033 0.000 0.732 374 N CB -1.281 37.182 38.487 -0.040 0.000 0.887 374 N HN 0.527 nan 8.380 nan 0.000 0.546 375 P HA 0.101 nan 4.420 nan 0.000 0.267 375 P C -2.272 174.906 177.300 -0.203 0.000 1.205 375 P CA -0.646 62.359 63.100 -0.158 0.000 0.765 375 P CB 0.266 31.948 31.700 -0.030 0.000 0.828 376 P HA 0.093 nan 4.420 nan 0.000 0.276 376 P C -0.290 176.831 177.300 -0.298 0.000 1.235 376 P CA 0.150 62.913 63.100 -0.561 0.000 0.772 376 P CB 0.744 31.935 31.700 -0.849 0.000 0.871 377 S N 1.943 117.529 115.700 -0.189 0.000 2.661 377 S HA 0.174 4.645 4.470 0.001 0.000 0.265 377 S C 0.316 174.809 174.600 -0.179 0.000 1.225 377 S CA -0.580 57.540 58.200 -0.134 0.000 0.986 377 S CB 0.212 63.374 63.200 -0.063 0.000 1.008 377 S HN 0.414 nan 8.310 nan 0.000 0.565 378 Q N 0.329 120.045 119.800 -0.140 0.000 2.361 378 Q HA 0.324 4.665 4.340 0.001 0.000 0.276 378 Q C 1.257 177.165 176.000 -0.154 0.000 1.022 378 Q CA 1.032 56.736 55.803 -0.164 0.000 0.898 378 Q CB 0.105 28.777 28.738 -0.110 0.000 1.246 378 Q HN 1.123 nan 8.270 nan 0.000 0.410 379 G N 2.257 110.922 108.800 -0.225 0.000 2.217 379 G HA2 -0.198 3.763 3.960 0.001 0.000 0.246 379 G HA3 -0.198 3.763 3.960 0.001 0.000 0.246 379 G C -0.232 174.588 174.900 -0.132 0.000 0.990 379 G CA 0.108 45.132 45.100 -0.127 0.000 0.627 379 G HN 0.564 nan 8.290 nan 0.000 0.522 380 D N -0.771 119.478 120.400 -0.252 0.000 2.193 380 D HA 0.618 5.258 4.640 0.001 0.000 0.249 380 D C 0.218 176.239 176.300 -0.465 0.000 1.034 380 D CA -0.244 53.636 54.000 -0.199 0.000 0.902 380 D CB 0.930 41.582 40.800 -0.246 0.000 1.182 380 D HN 0.233 nan 8.370 nan 0.000 0.436 381 Y N -0.512 119.703 120.300 -0.142 0.000 2.557 381 Y HA 0.009 4.559 4.550 0.001 0.000 0.247 381 Y C 1.271 177.076 175.900 -0.158 0.000 1.164 381 Y CA -0.522 57.481 58.100 -0.161 0.000 1.218 381 Y CB 0.308 38.693 38.460 -0.126 0.000 1.210 381 Y HN 0.433 nan 8.280 nan 0.000 0.529 382 H N -0.996 118.061 119.070 -0.022 0.000 2.408 382 H HA 0.703 5.260 4.556 0.001 0.000 0.345 382 H C 0.799 176.062 175.328 -0.109 0.000 1.547 382 H CA 0.262 56.283 56.048 -0.046 0.000 1.447 382 H CB 0.899 30.650 29.762 -0.018 0.000 1.686 382 H HN 0.260 nan 8.280 nan 0.000 0.625 383 G N -1.257 107.612 108.800 0.116 0.000 2.549 383 G HA2 -0.163 3.797 3.960 0.001 0.000 0.404 383 G HA3 -0.163 3.797 3.960 0.001 0.000 0.404 383 G C -1.072 173.924 174.900 0.159 0.000 1.292 383 G CA -0.347 44.789 45.100 0.061 0.000 0.935 383 G HN 0.998 nan 8.290 nan 0.000 0.512 384 C N 1.674 121.181 119.300 0.346 0.000 2.301 384 C HA 0.767 5.227 4.460 0.001 0.000 0.323 384 C C -0.572 174.388 174.990 -0.050 0.000 1.265 384 C CA -1.213 57.849 59.018 0.074 0.000 1.503 384 C CB 1.008 28.756 27.740 0.013 0.000 2.195 384 C HN 0.574 nan 8.230 nan 0.000 0.477 385 P HA -0.053 nan 4.420 nan 0.000 0.220 385 P C 1.092 178.184 177.300 -0.347 0.000 1.148 385 P CA 1.457 64.373 63.100 -0.306 0.000 0.803 385 P CB -0.041 31.377 31.700 -0.470 0.000 0.782 386 F N -0.183 119.704 119.950 -0.104 0.000 2.186 386 F HA -0.105 4.422 4.527 0.001 0.000 0.299 386 F C 2.583 178.241 175.800 -0.237 0.000 1.090 386 F CA 1.204 59.175 58.000 -0.048 0.000 1.307 386 F CB -0.788 38.272 39.000 0.101 0.000 1.019 386 F HN -0.162 nan 8.300 nan 0.000 0.489 387 R N -0.588 119.605 120.500 -0.512 0.000 2.080 387 R HA -0.026 4.315 4.340 0.001 0.000 0.222 387 R C 1.899 177.826 176.300 -0.622 0.000 1.107 387 R CA 1.666 57.120 56.100 -1.077 0.000 0.980 387 R CB -0.719 28.726 30.300 -1.424 0.000 0.879 387 R HN 0.224 nan 8.270 nan 0.000 0.439 388 H N -0.830 118.091 119.070 -0.247 0.000 2.582 388 H HA 0.367 4.923 4.556 0.001 0.000 0.269 388 H C -0.001 175.230 175.328 -0.162 0.000 0.962 388 H CA 0.322 56.257 56.048 -0.189 0.000 1.230 388 H CB 0.399 30.047 29.762 -0.191 0.000 1.445 388 H HN 0.069 nan 8.280 nan 0.000 0.528 389 S N 1.331 116.989 115.700 -0.070 0.000 2.545 389 S HA 0.037 4.507 4.470 0.001 0.000 0.275 389 S C 0.022 174.582 174.600 -0.066 0.000 1.299 389 S CA -0.580 57.567 58.200 -0.089 0.000 1.048 389 S CB 1.577 64.695 63.200 -0.137 0.000 0.938 389 S HN 0.311 nan 8.310 nan 0.000 0.496 390 D N 2.500 122.864 120.400 -0.059 0.000 2.533 390 D HA 0.070 4.711 4.640 0.001 0.000 0.236 390 D C -1.572 174.707 176.300 -0.035 0.000 1.137 390 D CA -1.158 52.818 54.000 -0.040 0.000 0.867 390 D CB 0.738 41.513 40.800 -0.042 0.000 1.170 390 D HN 0.112 nan 8.370 nan 0.000 0.474 391 P HA -0.165 nan 4.420 nan 0.000 0.218 391 P C 0.873 178.167 177.300 -0.011 0.000 1.148 391 P CA 0.903 64.004 63.100 0.002 0.000 0.822 391 P CB 0.177 31.890 31.700 0.021 0.000 0.784 392 E N 0.004 120.193 120.200 -0.018 0.000 2.072 392 E HA -0.144 4.207 4.350 0.001 0.000 0.191 392 E C 1.854 178.429 176.600 -0.041 0.000 0.985 392 E CA 1.250 57.636 56.400 -0.023 0.000 0.801 392 E CB -1.204 28.483 29.700 -0.021 0.000 0.750 392 E HN 0.140 nan 8.360 nan 0.000 0.452 393 L N -0.089 121.101 121.223 -0.054 0.000 2.093 393 L HA -0.107 4.233 4.340 0.001 0.000 0.208 393 L C 2.465 179.271 176.870 -0.107 0.000 1.085 393 L CA 0.699 55.492 54.840 -0.079 0.000 0.755 393 L CB -0.505 41.504 42.059 -0.084 0.000 0.904 393 L HN 0.244 nan 8.230 nan 0.000 0.435 394 L N 0.547 121.709 121.223 -0.100 0.000 2.046 394 L HA -0.235 4.105 4.340 0.001 0.000 0.208 394 L C 2.597 179.406 176.870 -0.102 0.000 1.077 394 L CA 1.835 56.598 54.840 -0.130 0.000 0.747 394 L CB -0.584 41.421 42.059 -0.091 0.000 0.896 394 L HN 0.149 nan 8.230 nan 0.000 0.432 395 K N -0.951 119.419 120.400 -0.050 0.000 2.032 395 K HA -0.245 4.076 4.320 0.001 0.000 0.209 395 K C 2.076 178.642 176.600 -0.056 0.000 1.048 395 K CA 2.000 58.271 56.287 -0.027 0.000 0.927 395 K CB -0.176 32.320 32.500 -0.006 0.000 0.712 395 K HN 0.517 nan 8.250 nan 0.000 0.441 396 Q N 0.133 119.887 119.800 -0.076 0.000 2.124 396 Q HA -0.192 4.149 4.340 0.001 0.000 0.202 396 Q C 2.042 177.948 176.000 -0.156 0.000 0.977 396 Q CA 1.491 57.240 55.803 -0.090 0.000 0.850 396 Q CB -0.057 28.633 28.738 -0.079 0.000 0.901 396 Q HN 0.105 nan 8.270 nan 0.000 0.429 397 K N 1.246 121.506 120.400 -0.233 0.000 2.026 397 K HA -0.108 4.213 4.320 0.001 0.000 0.208 397 K C 1.754 178.006 176.600 -0.579 0.000 1.048 397 K CA 1.205 57.222 56.287 -0.450 0.000 0.929 397 K CB -0.323 31.887 32.500 -0.484 0.000 0.713 397 K HN 0.138 nan 8.250 nan 0.000 0.439 398 L N 0.501 121.546 121.223 -0.297 0.000 2.083 398 L HA -0.205 4.136 4.340 0.001 0.000 0.209 398 L C 2.563 179.445 176.870 0.021 0.000 1.083 398 L CA 1.379 56.183 54.840 -0.061 0.000 0.752 398 L CB -0.428 41.678 42.059 0.078 0.000 0.899 398 L HN 0.315 nan 8.230 nan 0.000 0.433 399 Q N -0.363 119.421 119.800 -0.027 0.000 2.084 399 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 399 Q C 2.460 178.470 176.000 0.017 0.000 0.978 399 Q CA 1.935 57.742 55.803 0.008 0.000 0.844 399 Q CB -0.189 28.544 28.738 -0.010 0.000 0.898 399 Q HN 0.607 nan 8.270 nan 0.000 0.426 400 S N -0.418 115.256 115.700 -0.045 0.000 2.447 400 S HA -0.122 4.348 4.470 0.001 0.000 0.233 400 S C 1.405 176.105 174.600 0.166 0.000 1.006 400 S CA 0.627 58.829 58.200 0.003 0.000 0.957 400 S CB -0.220 62.937 63.200 -0.072 0.000 0.773 400 S HN 0.326 nan 8.310 nan 0.000 0.507 401 Y N 1.760 122.094 120.300 0.056 0.000 2.529 401 Y HA 0.367 4.917 4.550 0.001 0.000 0.290 401 Y C 0.824 176.768 175.900 0.074 0.000 1.177 401 Y CA -0.546 57.609 58.100 0.092 0.000 1.305 401 Y CB -0.340 38.234 38.460 0.190 0.000 1.047 401 Y HN 0.128 nan 8.280 nan 0.000 0.522 402 K N -0.784 119.733 120.400 0.195 0.000 3.230 402 K HA -0.175 4.146 4.320 0.001 0.000 0.285 402 K C -0.412 176.251 176.600 0.104 0.000 1.196 402 K CA 0.285 56.640 56.287 0.112 0.000 0.838 402 K CB -2.191 30.353 32.500 0.074 0.000 1.262 402 K HN 0.189 nan 8.250 nan 0.000 0.492 403 I N 1.698 122.358 120.570 0.150 0.000 2.529 403 I HA 0.003 4.174 4.170 0.001 0.000 0.284 403 I C 1.665 177.836 176.117 0.091 0.000 1.082 403 I CA -0.064 61.316 61.300 0.133 0.000 1.406 403 I CB 0.751 38.878 38.000 0.212 0.000 1.405 403 I HN 0.246 nan 8.210 nan 0.000 0.548 404 S N 7.110 122.850 115.700 0.068 0.000 2.576 404 S HA 0.179 4.650 4.470 0.001 0.000 0.272 404 S C -1.737 172.897 174.600 0.056 0.000 1.352 404 S CA -0.807 57.424 58.200 0.051 0.000 1.021 404 S CB 0.592 63.816 63.200 0.038 0.000 0.887 404 S HN 0.444 nan 8.310 nan 0.000 0.542 405 P HA 0.011 nan 4.420 nan 0.000 0.216 405 P C 1.710 179.037 177.300 0.045 0.000 1.150 405 P CA 1.642 64.766 63.100 0.041 0.000 0.837 405 P CB -0.477 31.241 31.700 0.030 0.000 0.786 406 G N -0.396 108.428 108.800 0.041 0.000 2.402 406 G HA2 -0.184 3.776 3.960 0.001 0.000 0.216 406 G HA3 -0.184 3.776 3.960 0.001 0.000 0.216 406 G C 1.800 176.732 174.900 0.053 0.000 1.162 406 G CA 0.885 46.009 45.100 0.040 0.000 0.777 406 G HN 0.356 nan 8.290 nan 0.000 0.539 407 G N 1.058 109.895 108.800 0.063 0.000 2.418 407 G HA2 -0.156 3.804 3.960 0.001 0.000 0.217 407 G HA3 -0.156 3.804 3.960 0.001 0.000 0.217 407 G C 1.766 176.734 174.900 0.112 0.000 1.158 407 G CA 0.763 45.914 45.100 0.085 0.000 0.771 407 G HN 0.434 nan 8.290 nan 0.000 0.545 408 I N 0.705 121.340 120.570 0.108 0.000 2.226 408 I HA -0.192 3.978 4.170 0.001 0.000 0.245 408 I C 2.997 179.172 176.117 0.097 0.000 1.100 408 I CA 1.283 62.653 61.300 0.116 0.000 1.374 408 I CB -0.280 37.775 38.000 0.090 0.000 1.057 408 I HN 0.246 nan 8.210 nan 0.000 0.413 409 S N 0.241 115.984 115.700 0.073 0.000 2.359 409 S HA -0.254 4.217 4.470 0.001 0.000 0.224 409 S C 2.012 176.651 174.600 0.064 0.000 1.035 409 S CA 1.627 59.863 58.200 0.060 0.000 1.018 409 S CB -0.146 63.080 63.200 0.044 0.000 0.876 409 S HN 0.442 nan 8.310 nan 0.000 0.448 410 Q N 0.095 119.935 119.800 0.066 0.000 2.050 410 Q HA -0.075 4.266 4.340 0.001 0.000 0.202 410 Q C 2.226 178.272 176.000 0.077 0.000 0.980 410 Q CA 1.784 57.623 55.803 0.061 0.000 0.840 410 Q CB -0.306 28.466 28.738 0.056 0.000 0.898 410 Q HN 0.579 nan 8.270 nan 0.000 0.424 411 I N 0.575 121.213 120.570 0.113 0.000 2.179 411 I HA -0.294 3.876 4.170 0.001 0.000 0.242 411 I C 2.149 178.355 176.117 0.148 0.000 1.088 411 I CA 1.096 62.484 61.300 0.147 0.000 1.357 411 I CB -0.215 37.936 38.000 0.251 0.000 1.051 411 I HN 0.205 nan 8.210 nan 0.000 0.409 412 L N 0.051 121.353 121.223 0.132 0.000 2.093 412 L HA -0.219 4.122 4.340 0.001 0.000 0.208 412 L C 2.133 179.054 176.870 0.084 0.000 1.085 412 L CA 1.092 56.000 54.840 0.114 0.000 0.755 412 L CB -0.777 41.333 42.059 0.086 0.000 0.904 412 L HN 0.250 nan 8.230 nan 0.000 0.435 413 D N 0.416 120.858 120.400 0.070 0.000 2.123 413 D HA -0.174 4.466 4.640 0.001 0.000 0.196 413 D C 2.376 178.716 176.300 0.066 0.000 0.992 413 D CA 1.297 55.331 54.000 0.056 0.000 0.833 413 D CB -0.184 40.645 40.800 0.048 0.000 0.954 413 D HN 0.261 nan 8.370 nan 0.000 0.455 414 L N 0.105 121.375 121.223 0.079 0.000 2.056 414 L HA -0.121 4.220 4.340 0.001 0.000 0.207 414 L C 2.563 179.452 176.870 0.032 0.000 1.078 414 L CA 0.457 55.359 54.840 0.104 0.000 0.749 414 L CB -0.288 41.808 42.059 0.062 0.000 0.901 414 L HN -0.071 nan 8.230 nan 0.000 0.433 415 V N 0.085 120.040 119.914 0.069 0.000 2.332 415 V HA -0.318 3.803 4.120 0.001 0.000 0.248 415 V C 2.434 178.536 176.094 0.013 0.000 1.055 415 V CA 1.823 64.189 62.300 0.109 0.000 1.038 415 V CB -0.526 31.444 31.823 0.246 0.000 0.651 415 V HN 0.428 nan 8.190 nan 0.000 0.450 416 K N 0.168 120.576 120.400 0.013 0.000 2.209 416 K HA -0.096 4.225 4.320 0.001 0.000 0.204 416 K C 1.950 178.485 176.600 -0.109 0.000 1.048 416 K CA 1.302 57.578 56.287 -0.019 0.000 0.940 416 K CB -0.447 32.056 32.500 0.005 0.000 0.729 416 K HN 0.567 nan 8.250 nan 0.000 0.451 417 G N 0.817 109.507 108.800 -0.184 0.000 2.920 417 G HA2 -0.112 3.848 3.960 0.001 0.000 0.208 417 G HA3 -0.112 3.848 3.960 0.001 0.000 0.208 417 G C 0.468 174.861 174.900 -0.846 0.000 1.159 417 G CA 0.722 45.577 45.100 -0.408 0.000 0.784 417 G HN 0.323 nan 8.290 nan 0.000 0.535 418 T N -2.226 111.918 114.554 -0.683 0.000 4.712 418 T HA -0.266 4.085 4.350 0.001 0.000 0.304 418 T C 0.304 174.272 174.700 -1.221 0.000 1.250 418 T CA 1.029 62.520 62.100 -1.016 0.000 2.371 418 T CB -2.783 65.722 68.868 -0.605 0.000 1.829 418 T HN 0.548 nan 8.240 nan 0.000 0.953 419 H N 0.825 119.559 119.070 -0.561 0.000 2.799 419 H HA 0.326 4.883 4.556 0.001 0.000 0.225 419 H C 1.004 176.146 175.328 -0.310 0.000 1.904 419 H CA -0.384 55.444 56.048 -0.366 0.000 1.344 419 H CB -0.382 29.260 29.762 -0.200 0.000 1.744 419 H HN 0.502 nan 8.280 nan 0.000 0.542 420 Y N 0.967 121.272 120.300 0.009 0.000 2.145 420 Y HA -0.221 4.330 4.550 0.001 0.000 0.286 420 Y C 2.439 178.261 175.900 -0.131 0.000 1.145 420 Y CA 0.944 59.023 58.100 -0.035 0.000 1.148 420 Y CB -0.275 38.206 38.460 0.035 0.000 0.981 420 Y HN 0.351 nan 8.280 nan 0.000 0.507 421 Q N -0.403 119.457 119.800 0.100 0.000 2.124 421 Q HA -0.118 4.223 4.340 0.001 0.000 0.202 421 Q C 2.318 178.300 176.000 -0.031 0.000 0.977 421 Q CA 1.694 57.529 55.803 0.054 0.000 0.850 421 Q CB -0.299 28.494 28.738 0.092 0.000 0.901 421 Q HN 0.330 nan 8.270 nan 0.000 0.429 422 V N 0.713 120.596 119.914 -0.051 0.000 2.427 422 V HA -0.229 3.891 4.120 0.001 0.000 0.248 422 V C 2.221 178.243 176.094 -0.119 0.000 1.051 422 V CA 1.584 63.833 62.300 -0.085 0.000 1.048 422 V CB -0.955 30.814 31.823 -0.091 0.000 0.666 422 V HN 0.384 nan 8.190 nan 0.000 0.456 423 A N -0.957 121.746 122.820 -0.196 0.000 1.908 423 A HA -0.304 4.016 4.320 0.001 0.000 0.218 423 A C 2.412 179.703 177.584 -0.489 0.000 1.181 423 A CA 2.187 54.023 52.037 -0.335 0.000 0.627 423 A CB -1.187 17.525 19.000 -0.479 0.000 0.818 423 A HN 0.591 nan 8.150 nan 0.000 0.445 424 C N -0.707 118.228 119.300 -0.608 0.000 2.440 424 C HA -0.088 4.372 4.460 0.001 0.000 0.278 424 C C 2.788 177.955 174.990 0.295 0.000 1.295 424 C CA 1.389 60.304 59.018 -0.173 0.000 1.738 424 C CB -1.443 26.334 27.740 0.060 0.000 1.987 424 C HN 0.692 nan 8.230 nan 0.000 0.492 425 Q N 0.182 120.042 119.800 0.100 0.000 2.084 425 Q HA -0.230 4.111 4.340 0.001 0.000 0.202 425 Q C 2.213 178.286 176.000 0.122 0.000 0.978 425 Q CA 1.792 57.612 55.803 0.027 0.000 0.844 425 Q CB -0.166 28.465 28.738 -0.178 0.000 0.898 425 Q HN 0.504 nan 8.270 nan 0.000 0.426 426 K N 0.338 120.795 120.400 0.095 0.000 2.057 426 K HA -0.204 4.117 4.320 0.001 0.000 0.207 426 K C 1.771 178.517 176.600 0.243 0.000 1.049 426 K CA 1.273 57.635 56.287 0.124 0.000 0.931 426 K CB -0.534 32.014 32.500 0.080 0.000 0.714 426 K HN 0.251 nan 8.250 nan 0.000 0.440 427 Y N -0.119 120.320 120.300 0.233 0.000 2.128 427 Y HA -0.236 4.314 4.550 0.001 0.000 0.284 427 Y C 1.903 178.037 175.900 0.390 0.000 1.154 427 Y CA 2.087 60.396 58.100 0.348 0.000 1.149 427 Y CB -0.632 38.144 38.460 0.526 0.000 0.976 427 Y HN 0.159 nan 8.280 nan 0.000 0.505 428 F N 1.177 121.321 119.950 0.323 0.000 2.095 428 F HA -0.241 4.287 4.527 0.001 0.000 0.298 428 F C 2.166 178.028 175.800 0.103 0.000 1.104 428 F CA 2.352 60.450 58.000 0.165 0.000 1.232 428 F CB -0.335 38.646 39.000 -0.032 0.000 0.987 428 F HN 0.144 nan 8.300 nan 0.000 0.475 429 E N -0.075 120.324 120.200 0.333 0.000 2.110 429 E HA -0.250 4.101 4.350 0.001 0.000 0.193 429 E C 2.185 178.808 176.600 0.038 0.000 0.988 429 E CA 1.787 58.303 56.400 0.192 0.000 0.804 429 E CB -0.214 29.565 29.700 0.132 0.000 0.745 429 E HN 0.519 nan 8.360 nan 0.000 0.458 430 M N 0.320 119.914 119.600 -0.010 0.000 2.156 430 M HA -0.067 4.414 4.480 0.001 0.000 0.264 430 M C 2.494 178.687 176.300 -0.179 0.000 1.067 430 M CA 1.160 56.421 55.300 -0.064 0.000 1.131 430 M CB -0.287 32.303 32.600 -0.017 0.000 1.368 430 M HN 0.198 nan 8.290 nan 0.000 0.416 431 I N -2.744 117.604 120.570 -0.370 0.000 2.676 431 I HA -0.171 4.000 4.170 0.001 0.000 0.259 431 I C 1.589 177.365 176.117 -0.569 0.000 1.194 431 I CA 1.384 62.379 61.300 -0.509 0.000 1.473 431 I CB -0.566 36.996 38.000 -0.730 0.000 1.096 431 I HN 0.300 nan 8.210 nan 0.000 0.443 432 H N 1.624 120.494 119.070 -0.334 0.000 2.586 432 H HA 0.239 4.795 4.556 0.001 0.000 0.273 432 H C -0.102 175.128 175.328 -0.162 0.000 0.997 432 H CA 0.199 56.067 56.048 -0.300 0.000 1.177 432 H CB 0.017 29.485 29.762 -0.491 0.000 1.471 432 H HN 0.491 nan 8.280 nan 0.000 0.538 433 N N 0.620 119.294 118.700 -0.043 0.000 2.738 433 N HA -0.161 4.579 4.740 0.001 0.000 0.249 433 N C -0.549 174.969 175.510 0.014 0.000 1.047 433 N CA 0.509 53.549 53.050 -0.018 0.000 0.707 433 N CB -1.168 37.303 38.487 -0.027 0.000 0.937 433 N HN 0.159 nan 8.380 nan 0.000 0.545 434 V N -3.904 116.034 119.914 0.039 0.000 2.769 434 V HA 0.521 4.641 4.120 0.001 0.000 0.312 434 V C 0.748 176.870 176.094 0.047 0.000 1.061 434 V CA -0.726 61.605 62.300 0.052 0.000 0.931 434 V CB 2.238 34.113 31.823 0.086 0.000 1.010 434 V HN -0.117 nan 8.190 nan 0.000 0.433 435 D N 1.023 121.441 120.400 0.029 0.000 2.183 435 D HA 0.061 4.701 4.640 0.001 0.000 0.203 435 D C 0.027 176.333 176.300 0.009 0.000 0.969 435 D CA 1.577 55.587 54.000 0.017 0.000 0.842 435 D CB 0.229 41.033 40.800 0.007 0.000 0.957 435 D HN 0.802 nan 8.370 nan 0.000 0.484 436 D N -0.850 119.555 120.400 0.009 0.000 2.855 436 D HA 0.064 4.705 4.640 0.001 0.000 0.241 436 D C 1.140 177.423 176.300 -0.028 0.000 1.277 436 D CA -0.384 53.600 54.000 -0.027 0.000 0.918 436 D CB 2.009 42.788 40.800 -0.036 0.000 1.462 436 D HN 0.081 nan 8.370 nan 0.000 0.559 437 C N 1.012 120.242 119.300 -0.118 0.000 2.419 437 C HA 0.214 4.674 4.460 0.001 0.000 0.281 437 C C 1.730 176.613 174.990 -0.178 0.000 1.336 437 C CA 0.659 59.542 59.018 -0.224 0.000 1.770 437 C CB -1.131 26.131 27.740 -0.797 0.000 1.929 437 C HN 0.887 nan 8.230 nan 0.000 0.509 438 G N 0.324 109.014 108.800 -0.184 0.000 2.153 438 G HA2 -0.184 3.777 3.960 0.001 0.000 0.252 438 G HA3 -0.184 3.777 3.960 0.001 0.000 0.252 438 G C -0.220 174.709 174.900 0.048 0.000 0.994 438 G CA 0.659 45.733 45.100 -0.045 0.000 0.698 438 G HN 1.465 nan 8.290 nan 0.000 0.521 439 F N -1.878 117.986 119.950 -0.144 0.000 2.662 439 F HA 0.836 5.364 4.527 0.001 0.000 0.312 439 F C -0.255 175.477 175.800 -0.112 0.000 1.113 439 F CA -1.238 56.684 58.000 -0.129 0.000 0.951 439 F CB 1.282 40.184 39.000 -0.163 0.000 1.344 439 F HN 0.230 nan 8.300 nan 0.000 0.462 440 S N 2.278 118.042 115.700 0.106 0.000 2.420 440 S HA 0.531 5.002 4.470 0.001 0.000 0.313 440 S C -0.997 173.714 174.600 0.184 0.000 1.079 440 S CA -0.553 57.670 58.200 0.037 0.000 1.104 440 S CB 0.320 63.544 63.200 0.040 0.000 0.969 440 S HN 0.761 nan 8.310 nan 0.000 0.471 441 L N 5.916 127.220 121.223 0.134 0.000 2.319 441 L HA 0.533 4.874 4.340 0.001 0.000 0.280 441 L C 0.529 177.528 176.870 0.214 0.000 1.099 441 L CA 0.506 55.517 54.840 0.284 0.000 0.828 441 L CB 0.627 42.847 42.059 0.269 0.000 1.150 441 L HN 0.837 nan 8.230 nan 0.000 0.442 442 N N 2.553 121.399 118.700 0.243 0.000 2.193 442 N HA 0.116 4.857 4.740 0.001 0.000 0.236 442 N C -0.858 174.805 175.510 0.253 0.000 1.347 442 N CA -0.321 52.854 53.050 0.208 0.000 0.812 442 N CB -0.133 38.451 38.487 0.161 0.000 1.297 442 N HN 0.684 nan 8.380 nan 0.000 0.499 443 H N 0.315 119.506 119.070 0.202 0.000 3.026 443 H HA 0.317 4.873 4.556 0.001 0.000 0.352 443 H C -2.408 173.081 175.328 0.269 0.000 1.090 443 H CA -0.934 55.237 56.048 0.205 0.000 1.268 443 H CB 3.044 32.906 29.762 0.167 0.000 1.816 443 H HN -0.258 nan 8.280 nan 0.000 0.518 444 P HA -0.126 nan 4.420 nan 0.000 0.217 444 P C 1.155 178.843 177.300 0.647 0.000 1.148 444 P CA 1.122 64.416 63.100 0.324 0.000 0.828 444 P CB 0.469 32.211 31.700 0.070 0.000 0.783 445 N N -0.814 118.352 118.700 0.777 0.000 2.396 445 N HA -0.148 4.593 4.740 0.001 0.000 0.180 445 N C 1.813 177.564 175.510 0.402 0.000 1.028 445 N CA 0.666 54.035 53.050 0.532 0.000 0.893 445 N CB -0.187 38.453 38.487 0.256 0.000 0.967 445 N HN 0.360 nan 8.380 nan 0.000 0.440 446 Q N 0.294 120.311 119.800 0.362 0.000 2.083 446 Q HA -0.109 4.232 4.340 0.001 0.000 0.198 446 Q C 1.926 178.013 176.000 0.144 0.000 0.969 446 Q CA 0.777 56.671 55.803 0.152 0.000 0.838 446 Q CB -0.148 28.657 28.738 0.112 0.000 0.900 446 Q HN 0.286 nan 8.270 nan 0.000 0.436 447 F N 0.410 120.503 119.950 0.239 0.000 2.091 447 F HA -0.285 4.242 4.527 0.001 0.000 0.299 447 F C 1.922 177.982 175.800 0.433 0.000 1.103 447 F CA 1.785 60.002 58.000 0.361 0.000 1.228 447 F CB -0.325 38.966 39.000 0.485 0.000 0.984 447 F HN 0.225 nan 8.300 nan 0.000 0.477 448 F N 0.144 120.508 119.950 0.691 0.000 2.102 448 F HA -0.240 4.287 4.527 0.001 0.000 0.298 448 F C 2.588 178.550 175.800 0.270 0.000 1.105 448 F CA 1.791 60.123 58.000 0.552 0.000 1.239 448 F CB -1.156 38.122 39.000 0.463 0.000 0.991 448 F HN 0.198 nan 8.300 nan 0.000 0.474 449 C N 1.118 120.561 119.300 0.239 0.000 2.413 449 C HA -0.160 4.300 4.460 0.001 0.000 0.276 449 C C 2.847 177.754 174.990 -0.139 0.000 1.236 449 C CA 1.627 60.654 59.018 0.013 0.000 1.735 449 C CB -1.228 26.526 27.740 0.022 0.000 2.031 449 C HN 0.529 nan 8.230 nan 0.000 0.474 450 E N 0.482 120.557 120.200 -0.207 0.000 2.150 450 E HA -0.102 4.249 4.350 0.001 0.000 0.193 450 E C 2.430 178.998 176.600 -0.052 0.000 0.985 450 E CA 1.208 57.434 56.400 -0.290 0.000 0.814 450 E CB -0.452 28.704 29.700 -0.905 0.000 0.752 450 E HN 0.652 nan 8.360 nan 0.000 0.466 451 S N 1.236 116.940 115.700 0.007 0.000 2.356 451 S HA -0.144 4.327 4.470 0.001 0.000 0.223 451 S C 1.872 176.355 174.600 -0.195 0.000 1.032 451 S CA 0.873 58.962 58.200 -0.184 0.000 1.005 451 S CB -0.088 63.168 63.200 0.093 0.000 0.867 451 S HN 0.227 nan 8.310 nan 0.000 0.449 452 Q N 1.025 120.658 119.800 -0.278 0.000 2.135 452 Q HA -0.048 4.292 4.340 0.001 0.000 0.204 452 Q C 2.244 178.157 176.000 -0.144 0.000 0.981 452 Q CA 1.149 56.795 55.803 -0.261 0.000 0.856 452 Q CB -0.342 28.173 28.738 -0.372 0.000 0.902 452 Q HN 0.528 nan 8.270 nan 0.000 0.425 453 R N -0.062 120.361 120.500 -0.129 0.000 2.105 453 R HA -0.074 4.266 4.340 0.001 0.000 0.239 453 R C 2.356 178.614 176.300 -0.069 0.000 1.135 453 R CA 1.140 57.189 56.100 -0.085 0.000 0.967 453 R CB -0.274 29.979 30.300 -0.079 0.000 0.861 453 R HN 0.272 nan 8.270 nan 0.000 0.442 454 I N 0.523 121.038 120.570 -0.091 0.000 2.333 454 I HA -0.216 3.954 4.170 0.001 0.000 0.246 454 I C 2.124 178.219 176.117 -0.037 0.000 1.106 454 I CA 1.025 62.283 61.300 -0.070 0.000 1.411 454 I CB -0.171 37.745 38.000 -0.139 0.000 1.082 454 I HN 0.121 nan 8.210 nan 0.000 0.420 455 L N 0.624 121.825 121.223 -0.037 0.000 2.201 455 L HA -0.126 4.215 4.340 0.001 0.000 0.212 455 L C 1.063 177.917 176.870 -0.026 0.000 1.105 455 L CA 1.046 55.875 54.840 -0.018 0.000 0.775 455 L CB -0.514 41.534 42.059 -0.019 0.000 0.913 455 L HN 0.355 nan 8.230 nan 0.000 0.440 456 N N 0.364 119.042 118.700 -0.036 0.000 2.273 456 N HA 0.122 4.863 4.740 0.001 0.000 0.231 456 N C 0.684 176.180 175.510 -0.023 0.000 1.134 456 N CA 0.140 53.174 53.050 -0.027 0.000 0.856 456 N CB 0.580 39.048 38.487 -0.031 0.000 1.068 456 N HN 0.149 nan 8.380 nan 0.000 0.510 457 G N 0.000 108.787 108.800 -0.022 0.000 5.446 457 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 457 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 457 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 457 G HN 0.000 nan 8.290 nan 0.000 0.925