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 3pmn_1_A DATA FIRST_RESID 249 DATA SEQUENCE ATNHNLHITE KLEVLAKAYS VQGDKWRALG YAKAINALKS FHKPVTSYQE DATA SEQUENCE ACSIPGIGKR MAEKIIEILE SGHLRKLDHI SESVPVLELF SNIWGAGTKT DATA SEQUENCE AQMWYQQGFR SLEDIRSQAS LTTQQAIGLK HYSDFLERMP REEATEIEQT DATA SEQUENCE VQKAAQAFNS GLLCVACGSY RRGKATCGDV DVLITHPDGR SHRGIFSRLL DATA SEQUENCE DSLRQEGFLT DDLVKGXXXX XETKYLGVCR LPGPGRRHRR LDIIVVPYSE DATA SEQUENCE FACALLYFTG SAHFNRSMRA LAKTKGMSLS EHALSTAVXX XXXXXXXXPG DATA SEQUENCE RVLPTPTEKD VFRLLGLPYR EPAERDW 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 249 A HA 0.000 nan 4.320 nan 0.000 0.244 249 A C 0.000 177.550 177.584 -0.056 0.000 1.274 249 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 249 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 250 T N 0.171 114.650 114.554 -0.125 0.000 2.912 250 T HA 0.635 5.002 4.350 0.028 0.000 0.288 250 T C -0.371 174.142 174.700 -0.310 0.000 1.030 250 T CA -0.178 61.816 62.100 -0.175 0.000 1.020 250 T CB 0.724 69.495 68.868 -0.161 0.000 1.056 250 T HN 1.013 nan 8.240 nan 0.000 0.480 251 N N 0.835 119.417 118.700 -0.197 0.000 2.430 251 N HA 0.132 4.889 4.740 0.028 0.000 0.265 251 N C 0.353 175.773 175.510 -0.149 0.000 1.100 251 N CA -0.178 52.783 53.050 -0.148 0.000 0.961 251 N CB 0.377 38.838 38.487 -0.043 0.000 1.075 251 N HN 0.587 nan 8.380 nan 0.000 0.478 252 H N 2.686 121.807 119.070 0.085 0.000 2.533 252 H HA 0.210 4.783 4.556 0.028 0.000 0.271 252 H C -0.243 175.193 175.328 0.179 0.000 1.000 252 H CA 0.215 56.332 56.048 0.115 0.000 1.149 252 H CB 0.203 30.027 29.762 0.103 0.000 1.375 252 H HN 0.582 nan 8.280 nan 0.000 0.582 253 N N 0.623 119.446 118.700 0.205 0.000 2.547 253 N HA -0.019 4.738 4.740 0.028 0.000 0.285 253 N C 1.021 176.499 175.510 -0.053 0.000 1.600 253 N CA 0.005 53.108 53.050 0.087 0.000 0.872 253 N CB 0.746 39.219 38.487 -0.024 0.000 1.412 253 N HN 0.101 nan 8.380 nan 0.000 0.489 254 L N 1.977 123.269 121.223 0.114 0.000 2.265 254 L HA -0.102 4.255 4.340 0.028 0.000 0.215 254 L C 2.388 179.299 176.870 0.069 0.000 1.117 254 L CA 1.864 56.745 54.840 0.068 0.000 0.782 254 L CB -0.429 41.683 42.059 0.088 0.000 0.914 254 L HN 0.355 nan 8.230 nan 0.000 0.441 255 H N -1.845 117.246 119.070 0.036 0.000 2.521 255 H HA -0.043 4.530 4.556 0.028 0.000 0.286 255 H C 1.961 177.309 175.328 0.033 0.000 1.034 255 H CA 1.596 57.666 56.048 0.037 0.000 1.278 255 H CB -0.439 29.348 29.762 0.042 0.000 1.386 255 H HN 0.442 nan 8.280 nan 0.000 0.567 256 I N 1.413 121.724 120.570 -0.431 0.000 2.522 256 I HA -0.150 4.036 4.170 0.028 0.000 0.240 256 I C 2.827 178.869 176.117 -0.126 0.000 1.078 256 I CA 1.141 62.269 61.300 -0.287 0.000 1.422 256 I CB -0.441 37.337 38.000 -0.370 0.000 1.188 256 I HN 0.280 nan 8.210 nan 0.000 0.442 257 T N 0.121 114.606 114.554 -0.115 0.000 2.624 257 T HA -0.295 4.072 4.350 0.028 0.000 0.268 257 T C 2.030 176.722 174.700 -0.014 0.000 1.041 257 T CA 2.192 64.263 62.100 -0.048 0.000 1.159 257 T CB -1.126 67.719 68.868 -0.038 0.000 0.863 257 T HN 0.457 nan 8.240 nan 0.000 0.434 258 E N 1.989 122.185 120.200 -0.006 0.000 2.114 258 E HA -0.196 4.171 4.350 0.028 0.000 0.199 258 E C 2.362 178.968 176.600 0.010 0.000 1.008 258 E CA 3.019 59.427 56.400 0.013 0.000 0.810 258 E CB -1.567 28.152 29.700 0.031 0.000 0.739 258 E HN 1.017 nan 8.360 nan 0.000 0.456 259 K N 0.269 120.672 120.400 0.004 0.000 2.076 259 K HA 0.317 4.654 4.320 0.028 0.000 0.204 259 K C 2.393 178.992 176.600 -0.002 0.000 1.051 259 K CA 1.055 57.341 56.287 -0.002 0.000 0.949 259 K CB -0.567 31.928 32.500 -0.008 0.000 0.726 259 K HN 0.446 nan 8.250 nan 0.000 0.443 260 L N 0.700 121.938 121.223 0.024 0.000 2.141 260 L HA -0.140 4.217 4.340 0.028 0.000 0.209 260 L C 2.660 179.564 176.870 0.057 0.000 1.094 260 L CA 1.346 56.239 54.840 0.088 0.000 0.763 260 L CB -0.405 41.739 42.059 0.140 0.000 0.908 260 L HN 0.492 nan 8.230 nan 0.000 0.437 261 E N -0.071 120.147 120.200 0.031 0.000 2.118 261 E HA -0.191 4.176 4.350 0.028 0.000 0.195 261 E C 2.271 178.858 176.600 -0.023 0.000 0.992 261 E CA 1.303 57.714 56.400 0.019 0.000 0.804 261 E CB -0.125 29.586 29.700 0.018 0.000 0.741 261 E HN 0.302 nan 8.360 nan 0.000 0.458 262 V N 1.313 121.204 119.914 -0.039 0.000 2.295 262 V HA -0.244 3.893 4.120 0.028 0.000 0.246 262 V C 2.263 178.270 176.094 -0.145 0.000 1.049 262 V CA 1.370 63.627 62.300 -0.071 0.000 1.024 262 V CB -0.402 31.385 31.823 -0.059 0.000 0.648 262 V HN 0.210 nan 8.190 nan 0.000 0.447 263 L N 0.658 121.771 121.223 -0.184 0.000 2.056 263 L HA 0.004 4.361 4.340 0.028 0.000 0.207 263 L C 2.486 179.103 176.870 -0.423 0.000 1.078 263 L CA 2.213 56.835 54.840 -0.363 0.000 0.749 263 L CB -1.100 40.755 42.059 -0.340 0.000 0.901 263 L HN 0.230 nan 8.230 nan 0.000 0.433 264 A N -0.548 122.109 122.820 -0.272 0.000 1.883 264 A HA -0.278 4.059 4.320 0.028 0.000 0.217 264 A C 2.352 179.908 177.584 -0.047 0.000 1.186 264 A CA 2.052 54.022 52.037 -0.111 0.000 0.624 264 A CB -0.624 18.416 19.000 0.067 0.000 0.822 264 A HN 0.395 nan 8.150 nan 0.000 0.444 265 K N 0.268 120.627 120.400 -0.067 0.000 2.147 265 K HA 0.026 4.363 4.320 0.028 0.000 0.205 265 K C 1.917 178.460 176.600 -0.096 0.000 1.049 265 K CA 1.606 57.862 56.287 -0.053 0.000 0.936 265 K CB -0.586 31.889 32.500 -0.043 0.000 0.722 265 K HN 0.335 nan 8.250 nan 0.000 0.446 266 A N -0.244 122.461 122.820 -0.192 0.000 1.858 266 A HA -0.138 4.199 4.320 0.028 0.000 0.216 266 A C 2.035 179.483 177.584 -0.228 0.000 1.190 266 A CA 1.605 53.485 52.037 -0.263 0.000 0.617 266 A CB -1.042 17.703 19.000 -0.424 0.000 0.827 266 A HN 0.391 nan 8.150 nan 0.000 0.443 267 Y N 0.238 120.450 120.300 -0.147 0.000 2.165 267 Y HA -0.166 4.401 4.550 0.028 0.000 0.286 267 Y C 3.166 179.009 175.900 -0.096 0.000 1.155 267 Y CA 1.092 59.119 58.100 -0.122 0.000 1.164 267 Y CB -0.903 37.473 38.460 -0.140 0.000 0.978 267 Y HN 0.358 nan 8.280 nan 0.000 0.513 268 S N 0.027 115.765 115.700 0.063 0.000 2.354 268 S HA -0.193 4.294 4.470 0.028 0.000 0.219 268 S C 2.296 176.882 174.600 -0.024 0.000 1.035 268 S CA 2.107 60.311 58.200 0.007 0.000 1.037 268 S CB -0.965 62.237 63.200 0.002 0.000 0.956 268 S HN 0.342 nan 8.310 nan 0.000 0.428 269 V N 0.178 120.072 119.914 -0.033 0.000 2.720 269 V HA -0.065 4.072 4.120 0.028 0.000 0.256 269 V C 1.846 177.910 176.094 -0.050 0.000 1.082 269 V CA 1.885 64.162 62.300 -0.038 0.000 1.101 269 V CB -1.058 30.740 31.823 -0.041 0.000 0.693 269 V HN 0.569 nan 8.190 nan 0.000 0.479 270 Q N 0.651 120.421 119.800 -0.049 0.000 2.403 270 Q HA 0.336 4.692 4.340 0.028 0.000 0.203 270 Q C 1.811 177.791 176.000 -0.033 0.000 0.932 270 Q CA 0.623 56.395 55.803 -0.050 0.000 0.945 270 Q CB 0.623 29.334 28.738 -0.045 0.000 1.045 270 Q HN 0.914 nan 8.270 nan 0.000 0.511 271 G N 1.382 110.159 108.800 -0.038 0.000 2.213 271 G HA2 -0.220 3.757 3.960 0.028 0.000 0.226 271 G HA3 -0.220 3.757 3.960 0.028 0.000 0.226 271 G C 0.130 174.989 174.900 -0.069 0.000 0.992 271 G CA 0.036 45.100 45.100 -0.061 0.000 0.632 271 G HN 0.355 nan 8.290 nan 0.000 0.511 272 D N 1.951 122.343 120.400 -0.015 0.000 2.671 272 D HA 0.196 4.853 4.640 0.028 0.000 0.228 272 D C 2.002 178.260 176.300 -0.069 0.000 1.102 272 D CA 0.544 54.533 54.000 -0.018 0.000 1.044 272 D CB -0.157 40.670 40.800 0.045 0.000 1.113 272 D HN 0.725 nan 8.370 nan 0.000 0.480 273 K N 0.056 120.330 120.400 -0.210 0.000 2.063 273 K HA -0.182 4.154 4.320 0.028 0.000 0.208 273 K C 1.761 178.205 176.600 -0.260 0.000 1.048 273 K CA 0.977 57.067 56.287 -0.327 0.000 0.928 273 K CB -0.426 31.710 32.500 -0.606 0.000 0.713 273 K HN 0.316 nan 8.250 nan 0.000 0.442 274 W N 1.600 122.900 121.300 0.000 0.000 2.381 274 W HA 0.006 4.683 4.660 0.028 0.000 0.301 274 W C 2.756 179.268 176.519 -0.010 0.000 1.205 274 W CA 0.523 57.865 57.345 -0.005 0.000 1.285 274 W CB -0.073 29.376 29.460 -0.019 0.000 1.133 274 W HN 0.106 nan 8.180 nan 0.000 0.521 275 R N 0.911 121.502 120.500 0.151 0.000 2.075 275 R HA -0.122 4.235 4.340 0.028 0.000 0.232 275 R C 2.274 178.665 176.300 0.152 0.000 1.126 275 R CA 1.630 57.758 56.100 0.046 0.000 0.963 275 R CB -0.593 29.567 30.300 -0.233 0.000 0.858 275 R HN 0.113 nan 8.270 nan 0.000 0.435 276 A N 1.147 124.032 122.820 0.109 0.000 1.972 276 A HA -0.167 4.170 4.320 0.028 0.000 0.219 276 A C 2.017 179.717 177.584 0.193 0.000 1.169 276 A CA 1.183 53.321 52.037 0.169 0.000 0.635 276 A CB -0.514 18.543 19.000 0.095 0.000 0.810 276 A HN 0.398 nan 8.150 nan 0.000 0.446 277 L N 0.002 121.328 121.223 0.171 0.000 2.056 277 L HA 0.015 4.372 4.340 0.028 0.000 0.207 277 L C 2.390 179.353 176.870 0.155 0.000 1.078 277 L CA 2.162 57.118 54.840 0.192 0.000 0.749 277 L CB -1.034 41.187 42.059 0.271 0.000 0.901 277 L HN 0.295 nan 8.230 nan 0.000 0.433 278 G N -1.415 107.468 108.800 0.139 0.000 2.459 278 G HA2 -0.342 3.635 3.960 0.028 0.000 0.217 278 G HA3 -0.342 3.635 3.960 0.028 0.000 0.217 278 G C 1.403 176.285 174.900 -0.031 0.000 1.183 278 G CA 1.214 46.325 45.100 0.019 0.000 0.776 278 G HN 0.460 nan 8.290 nan 0.000 0.552 279 Y N 1.313 121.615 120.300 0.003 0.000 2.145 279 Y HA 0.012 4.579 4.550 0.028 0.000 0.286 279 Y C 3.224 179.118 175.900 -0.009 0.000 1.145 279 Y CA 0.996 59.099 58.100 0.005 0.000 1.148 279 Y CB -0.596 37.899 38.460 0.058 0.000 0.981 279 Y HN 0.267 nan 8.280 nan 0.000 0.507 280 A N 0.293 123.218 122.820 0.174 0.000 1.892 280 A HA -0.289 4.048 4.320 0.028 0.000 0.218 280 A C 2.187 179.747 177.584 -0.039 0.000 1.188 280 A CA 2.338 54.424 52.037 0.083 0.000 0.631 280 A CB -0.614 18.462 19.000 0.128 0.000 0.822 280 A HN 0.454 nan 8.150 nan 0.000 0.447 281 K N -0.701 119.660 120.400 -0.065 0.000 2.062 281 K HA 0.038 4.375 4.320 0.028 0.000 0.205 281 K C 2.384 178.902 176.600 -0.136 0.000 1.051 281 K CA 0.937 57.142 56.287 -0.136 0.000 0.941 281 K CB -0.333 32.106 32.500 -0.101 0.000 0.719 281 K HN 0.437 nan 8.250 nan 0.000 0.440 282 A N 1.714 124.458 122.820 -0.128 0.000 1.917 282 A HA -0.196 4.140 4.320 0.028 0.000 0.219 282 A C 2.128 179.628 177.584 -0.141 0.000 1.182 282 A CA 1.471 53.409 52.037 -0.165 0.000 0.633 282 A CB -0.696 18.175 19.000 -0.215 0.000 0.819 282 A HN 0.186 nan 8.150 nan 0.000 0.448 283 I N -0.120 120.401 120.570 -0.082 0.000 2.142 283 I HA -0.279 3.908 4.170 0.028 0.000 0.240 283 I C 2.180 178.245 176.117 -0.087 0.000 1.078 283 I CA 1.323 62.586 61.300 -0.062 0.000 1.343 283 I CB -0.560 37.438 38.000 -0.004 0.000 1.046 283 I HN 0.321 nan 8.210 nan 0.000 0.405 284 N N 1.192 119.831 118.700 -0.102 0.000 2.137 284 N HA -0.192 4.565 4.740 0.028 0.000 0.190 284 N C 1.852 177.275 175.510 -0.144 0.000 1.017 284 N CA 1.730 54.708 53.050 -0.119 0.000 0.859 284 N CB -0.404 37.983 38.487 -0.168 0.000 1.002 284 N HN 0.406 nan 8.380 nan 0.000 0.428 285 A N 1.634 124.351 122.820 -0.171 0.000 1.845 285 A HA -0.085 4.252 4.320 0.028 0.000 0.215 285 A C 2.450 179.921 177.584 -0.188 0.000 1.195 285 A CA 1.027 52.947 52.037 -0.195 0.000 0.616 285 A CB -0.919 17.943 19.000 -0.230 0.000 0.832 285 A HN 0.213 nan 8.150 nan 0.000 0.443 286 L N -0.526 120.572 121.223 -0.209 0.000 2.021 286 L HA -0.304 4.053 4.340 0.028 0.000 0.215 286 L C 2.652 179.491 176.870 -0.051 0.000 1.074 286 L CA 2.137 56.860 54.840 -0.195 0.000 0.760 286 L CB -0.686 41.270 42.059 -0.171 0.000 0.889 286 L HN 0.412 nan 8.230 nan 0.000 0.433 287 K N 0.301 120.673 120.400 -0.046 0.000 1.977 287 K HA -0.154 4.183 4.320 0.028 0.000 0.218 287 K C 1.265 177.879 176.600 0.023 0.000 1.051 287 K CA 1.775 58.055 56.287 -0.012 0.000 0.953 287 K CB -0.487 31.998 32.500 -0.025 0.000 0.727 287 K HN 0.353 nan 8.250 nan 0.000 0.445 288 S N 1.297 116.998 115.700 0.001 0.000 3.900 288 S HA 0.185 4.671 4.470 0.028 0.000 0.248 288 S C -0.570 174.107 174.600 0.130 0.000 1.310 288 S CA -0.505 57.709 58.200 0.024 0.000 0.915 288 S CB -0.648 62.521 63.200 -0.053 0.000 1.588 288 S HN 0.207 nan 8.310 nan 0.000 0.472 289 F N 3.375 123.296 119.950 -0.048 0.000 2.573 289 F HA 0.369 4.913 4.527 0.028 0.000 0.316 289 F C 0.968 176.754 175.800 -0.023 0.000 1.148 289 F CA -1.665 56.272 58.000 -0.105 0.000 0.940 289 F CB 1.094 39.994 39.000 -0.166 0.000 1.214 289 F HN 0.546 nan 8.300 nan 0.000 0.448 290 H N 3.015 121.873 119.070 -0.353 0.000 2.330 290 H HA 0.028 4.601 4.556 0.028 0.000 0.290 290 H C 0.124 175.282 175.328 -0.282 0.000 1.111 290 H CA 2.292 58.169 56.048 -0.285 0.000 1.226 290 H CB -0.709 28.822 29.762 -0.385 0.000 1.355 290 H HN 0.600 nan 8.280 nan 0.000 0.485 291 K N -0.047 120.113 120.400 -0.400 0.000 2.548 291 K HA 0.540 4.877 4.320 0.028 0.000 0.282 291 K C -3.151 173.404 176.600 -0.074 0.000 1.006 291 K CA -1.699 54.424 56.287 -0.273 0.000 0.892 291 K CB 0.219 32.715 32.500 -0.007 0.000 1.499 291 K HN 0.140 nan 8.250 nan 0.000 0.433 292 P HA 0.166 nan 4.420 nan 0.000 0.267 292 P C -0.346 177.094 177.300 0.233 0.000 1.200 292 P CA -0.438 62.791 63.100 0.215 0.000 0.772 292 P CB 0.613 32.419 31.700 0.178 0.000 0.855 293 V N 2.358 122.420 119.914 0.246 0.000 2.834 293 V HA 0.226 4.363 4.120 0.028 0.000 0.301 293 V C 1.438 177.622 176.094 0.149 0.000 1.066 293 V CA 0.851 63.263 62.300 0.186 0.000 1.052 293 V CB 0.913 32.754 31.823 0.031 0.000 1.021 293 V HN 0.827 nan 8.190 nan 0.000 0.480 294 T N -1.946 112.681 114.554 0.122 0.000 3.010 294 T HA 0.223 4.590 4.350 0.028 0.000 0.253 294 T C 0.546 175.299 174.700 0.089 0.000 0.939 294 T CA 0.491 62.653 62.100 0.103 0.000 0.910 294 T CB 0.480 69.403 68.868 0.092 0.000 1.226 294 T HN 0.639 nan 8.240 nan 0.000 0.508 295 S N -0.911 114.841 115.700 0.086 0.000 2.595 295 S HA 0.559 5.046 4.470 0.028 0.000 0.281 295 S C 0.161 174.826 174.600 0.108 0.000 1.117 295 S CA -0.723 57.537 58.200 0.100 0.000 0.873 295 S CB 1.538 64.797 63.200 0.099 0.000 1.108 295 S HN 0.280 nan 8.310 nan 0.000 0.477 296 Y N 2.569 122.870 120.300 0.002 0.000 2.053 296 Y HA -0.160 4.407 4.550 0.029 0.000 0.277 296 Y C 2.855 178.745 175.900 -0.016 0.000 1.159 296 Y CA 3.351 61.444 58.100 -0.013 0.000 1.125 296 Y CB -0.969 37.486 38.460 -0.010 0.000 0.969 296 Y HN 0.819 nan 8.280 nan 0.000 0.492 297 Q N 0.738 120.739 119.800 0.335 0.000 2.197 297 Q HA -0.293 4.064 4.340 0.028 0.000 0.207 297 Q C 2.100 178.131 176.000 0.051 0.000 0.984 297 Q CA 2.036 57.956 55.803 0.195 0.000 0.869 297 Q CB -1.061 27.774 28.738 0.161 0.000 0.906 297 Q HN 0.817 nan 8.270 nan 0.000 0.426 298 E N -0.967 119.262 120.200 0.048 0.000 2.152 298 E HA 0.041 4.408 4.350 0.028 0.000 0.192 298 E C 2.173 178.740 176.600 -0.054 0.000 0.983 298 E CA 0.765 57.185 56.400 0.033 0.000 0.818 298 E CB -0.166 29.580 29.700 0.076 0.000 0.758 298 E HN 0.664 nan 8.360 nan 0.000 0.467 299 A N 0.548 123.290 122.820 -0.131 0.000 1.840 299 A HA -0.152 4.185 4.320 0.028 0.000 0.214 299 A C 2.477 179.901 177.584 -0.268 0.000 1.198 299 A CA 1.185 53.079 52.037 -0.239 0.000 0.608 299 A CB -0.952 17.879 19.000 -0.281 0.000 0.839 299 A HN 0.508 nan 8.150 nan 0.000 0.443 300 C N 0.588 119.701 119.300 -0.311 0.000 2.401 300 C HA -0.164 4.313 4.460 0.028 0.000 0.276 300 C C 3.387 178.284 174.990 -0.155 0.000 1.233 300 C CA 1.572 60.434 59.018 -0.259 0.000 1.753 300 C CB -1.510 26.081 27.740 -0.247 0.000 2.029 300 C HN 0.800 nan 8.230 nan 0.000 0.478 301 S N 0.974 116.611 115.700 -0.105 0.000 2.387 301 S HA -0.131 4.356 4.470 0.028 0.000 0.230 301 S C 0.634 175.188 174.600 -0.076 0.000 1.035 301 S CA 1.009 59.175 58.200 -0.056 0.000 1.014 301 S CB -0.940 62.257 63.200 -0.006 0.000 0.836 301 S HN 0.655 nan 8.310 nan 0.000 0.466 302 I N 3.576 124.064 120.570 -0.136 0.000 2.668 302 I HA 0.150 4.337 4.170 0.028 0.000 0.285 302 I C -2.409 173.612 176.117 -0.160 0.000 1.168 302 I CA -1.889 59.304 61.300 -0.177 0.000 1.424 302 I CB 0.307 38.094 38.000 -0.354 0.000 1.377 302 I HN 0.089 nan 8.210 nan 0.000 0.560 303 P HA 0.114 nan 4.420 nan 0.000 0.271 303 P C 0.662 177.878 177.300 -0.141 0.000 1.220 303 P CA 0.423 63.456 63.100 -0.111 0.000 0.768 303 P CB 0.843 32.494 31.700 -0.083 0.000 0.848 304 G N 2.650 111.368 108.800 -0.137 0.000 2.179 304 G HA2 -0.182 3.795 3.960 0.028 0.000 0.220 304 G HA3 -0.182 3.795 3.960 0.028 0.000 0.220 304 G C -0.035 174.757 174.900 -0.180 0.000 0.990 304 G CA -0.467 44.543 45.100 -0.149 0.000 0.646 304 G HN 0.482 nan 8.290 nan 0.000 0.517 305 I N 1.349 121.803 120.570 -0.193 0.000 2.447 305 I HA 0.611 4.798 4.170 0.028 0.000 0.287 305 I C 0.840 176.831 176.117 -0.209 0.000 1.023 305 I CA -0.359 60.807 61.300 -0.223 0.000 1.083 305 I CB 1.712 39.557 38.000 -0.259 0.000 1.245 305 I HN 0.174 nan 8.210 nan 0.000 0.434 306 G N 4.104 112.781 108.800 -0.205 0.000 2.971 306 G HA2 0.285 4.262 3.960 0.028 0.000 0.235 306 G HA3 0.285 4.262 3.960 0.028 0.000 0.235 306 G C 0.512 175.291 174.900 -0.202 0.000 1.351 306 G CA -0.397 44.597 45.100 -0.177 0.000 1.039 306 G HN 0.596 nan 8.290 nan 0.000 0.563 307 K N -0.332 119.989 120.400 -0.131 0.000 1.991 307 K HA -0.115 4.222 4.320 0.028 0.000 0.212 307 K C 2.583 179.147 176.600 -0.060 0.000 1.049 307 K CA 1.444 57.688 56.287 -0.072 0.000 0.932 307 K CB -0.231 32.288 32.500 0.032 0.000 0.717 307 K HN 0.404 nan 8.250 nan 0.000 0.441 308 R N -0.160 120.306 120.500 -0.056 0.000 2.117 308 R HA -0.174 4.183 4.340 0.028 0.000 0.243 308 R C 2.388 178.637 176.300 -0.085 0.000 1.143 308 R CA 1.851 57.923 56.100 -0.046 0.000 0.968 308 R CB -0.332 29.935 30.300 -0.054 0.000 0.863 308 R HN 0.294 nan 8.270 nan 0.000 0.444 309 M N 0.369 119.871 119.600 -0.164 0.000 2.236 309 M HA 0.048 4.545 4.480 0.028 0.000 0.266 309 M C 2.127 178.319 176.300 -0.181 0.000 1.070 309 M CA 1.395 56.571 55.300 -0.206 0.000 1.137 309 M CB -0.129 32.300 32.600 -0.285 0.000 1.378 309 M HN 0.134 nan 8.290 nan 0.000 0.426 310 A N -0.141 122.533 122.820 -0.244 0.000 1.883 310 A HA -0.224 4.113 4.320 0.028 0.000 0.217 310 A C 2.010 179.509 177.584 -0.142 0.000 1.186 310 A CA 2.136 53.967 52.037 -0.344 0.000 0.624 310 A CB -0.937 17.585 19.000 -0.797 0.000 0.822 310 A HN 0.637 nan 8.150 nan 0.000 0.444 311 E N -0.207 119.993 120.200 -0.001 0.000 2.070 311 E HA -0.236 4.131 4.350 0.028 0.000 0.197 311 E C 2.089 178.728 176.600 0.065 0.000 1.004 311 E CA 1.681 58.164 56.400 0.138 0.000 0.805 311 E CB -0.186 29.592 29.700 0.130 0.000 0.744 311 E HN 0.604 nan 8.360 nan 0.000 0.451 312 K N 0.353 120.765 120.400 0.019 0.000 2.097 312 K HA -0.105 4.232 4.320 0.028 0.000 0.206 312 K C 2.077 178.680 176.600 0.004 0.000 1.049 312 K CA 0.989 57.288 56.287 0.020 0.000 0.933 312 K CB -0.079 32.442 32.500 0.034 0.000 0.717 312 K HN 0.175 nan 8.250 nan 0.000 0.442 313 I N 0.856 121.409 120.570 -0.028 0.000 2.614 313 I HA -0.221 3.966 4.170 0.028 0.000 0.258 313 I C 1.973 178.094 176.117 0.008 0.000 1.189 313 I CA 0.511 61.787 61.300 -0.040 0.000 1.462 313 I CB -0.165 37.779 38.000 -0.093 0.000 1.092 313 I HN 0.127 nan 8.210 nan 0.000 0.442 314 I N 0.858 121.454 120.570 0.043 0.000 2.162 314 I HA -0.251 3.936 4.170 0.028 0.000 0.238 314 I C 2.557 178.714 176.117 0.068 0.000 1.076 314 I CA 1.469 62.817 61.300 0.080 0.000 1.353 314 I CB -1.133 36.948 38.000 0.136 0.000 1.063 314 I HN 0.323 nan 8.210 nan 0.000 0.408 315 E N 1.046 121.282 120.200 0.059 0.000 2.187 315 E HA -0.254 4.113 4.350 0.028 0.000 0.199 315 E C 2.272 178.906 176.600 0.057 0.000 1.004 315 E CA 1.473 57.904 56.400 0.053 0.000 0.813 315 E CB -0.030 29.693 29.700 0.038 0.000 0.736 315 E HN 0.475 nan 8.360 nan 0.000 0.468 316 I N -0.068 120.531 120.570 0.049 0.000 2.193 316 I HA -0.245 3.942 4.170 0.028 0.000 0.240 316 I C 2.188 178.365 176.117 0.100 0.000 1.084 316 I CA 0.464 61.801 61.300 0.062 0.000 1.365 316 I CB -0.160 37.858 38.000 0.030 0.000 1.064 316 I HN 0.170 nan 8.210 nan 0.000 0.410 317 L N 0.511 121.794 121.223 0.100 0.000 2.083 317 L HA -0.189 4.168 4.340 0.028 0.000 0.209 317 L C 2.393 179.318 176.870 0.092 0.000 1.083 317 L CA 1.837 56.749 54.840 0.121 0.000 0.752 317 L CB -0.676 41.451 42.059 0.113 0.000 0.899 317 L HN 0.258 nan 8.230 nan 0.000 0.433 318 E N -1.778 118.468 120.200 0.078 0.000 2.065 318 E HA -0.001 4.366 4.350 0.028 0.000 0.191 318 E C 2.049 178.689 176.600 0.067 0.000 0.960 318 E CA 0.992 57.431 56.400 0.065 0.000 0.824 318 E CB -0.155 29.579 29.700 0.056 0.000 0.793 318 E HN 0.248 nan 8.360 nan 0.000 0.459 319 S N -0.191 115.555 115.700 0.076 0.000 2.522 319 S HA 0.044 4.531 4.470 0.028 0.000 0.227 319 S C 1.491 176.161 174.600 0.115 0.000 0.986 319 S CA 0.642 58.896 58.200 0.091 0.000 0.929 319 S CB 0.146 63.407 63.200 0.102 0.000 0.769 319 S HN 0.558 nan 8.310 nan 0.000 0.529 320 G N 1.057 109.925 108.800 0.113 0.000 2.186 320 G HA2 -0.294 3.683 3.960 0.028 0.000 0.266 320 G HA3 -0.294 3.683 3.960 0.028 0.000 0.266 320 G C 0.043 175.056 174.900 0.188 0.000 0.982 320 G CA 1.104 46.279 45.100 0.126 0.000 0.670 320 G HN 0.687 nan 8.290 nan 0.000 0.533 321 H N -1.948 117.152 119.070 0.049 0.000 3.008 321 H HA 0.669 5.242 4.556 0.028 0.000 0.354 321 H C -1.277 174.079 175.328 0.047 0.000 1.252 321 H CA -1.020 55.055 56.048 0.045 0.000 1.117 321 H CB 1.415 31.200 29.762 0.039 0.000 1.857 321 H HN 0.422 nan 8.280 nan 0.000 0.547 322 L N 3.480 124.290 121.223 -0.688 0.000 2.384 322 L HA 0.457 4.814 4.340 0.028 0.000 0.261 322 L C 1.422 178.008 176.870 -0.473 0.000 1.024 322 L CA 0.309 54.910 54.840 -0.400 0.000 0.899 322 L CB 0.088 42.010 42.059 -0.229 0.000 1.243 322 L HN 0.891 nan 8.230 nan 0.000 0.449 323 R N 2.765 123.148 120.500 -0.194 0.000 2.174 323 R HA -0.254 4.103 4.340 0.028 0.000 0.253 323 R C 1.831 178.166 176.300 0.059 0.000 1.165 323 R CA 2.268 58.376 56.100 0.013 0.000 0.984 323 R CB -1.155 29.189 30.300 0.074 0.000 0.873 323 R HN 0.692 nan 8.270 nan 0.000 0.456 324 K N 0.558 120.952 120.400 -0.010 0.000 2.063 324 K HA 0.013 4.350 4.320 0.028 0.000 0.208 324 K C 2.079 178.694 176.600 0.025 0.000 1.048 324 K CA 1.702 57.998 56.287 0.015 0.000 0.928 324 K CB -0.382 32.120 32.500 0.003 0.000 0.713 324 K HN 0.506 nan 8.250 nan 0.000 0.442 325 L N 0.696 121.889 121.223 -0.051 0.000 2.187 325 L HA -0.186 4.171 4.340 0.028 0.000 0.213 325 L C 1.267 178.143 176.870 0.011 0.000 1.100 325 L CA 1.135 55.943 54.840 -0.053 0.000 0.765 325 L CB -0.489 41.517 42.059 -0.087 0.000 0.904 325 L HN 0.225 nan 8.230 nan 0.000 0.437 326 D N -1.005 119.445 120.400 0.083 0.000 2.378 326 D HA -0.097 4.560 4.640 0.028 0.000 0.227 326 D C 0.907 177.088 176.300 -0.197 0.000 1.012 326 D CA 0.980 54.993 54.000 0.021 0.000 0.905 326 D CB 0.051 40.902 40.800 0.085 0.000 0.895 326 D HN 0.489 nan 8.370 nan 0.000 0.532 327 H N -0.884 118.172 119.070 -0.024 0.000 2.785 327 H HA 0.322 4.895 4.556 0.028 0.000 0.268 327 H C 0.339 175.630 175.328 -0.063 0.000 1.153 327 H CA -0.403 55.626 56.048 -0.031 0.000 1.111 327 H CB 0.612 30.362 29.762 -0.019 0.000 1.633 327 H HN -0.005 nan 8.280 nan 0.000 0.576 328 I N 1.363 121.921 120.570 -0.019 0.000 2.683 328 I HA -0.078 4.109 4.170 0.028 0.000 0.286 328 I C 0.835 176.907 176.117 -0.075 0.000 1.175 328 I CA 0.029 61.277 61.300 -0.088 0.000 1.429 328 I CB 0.616 38.540 38.000 -0.125 0.000 1.371 328 I HN 0.206 nan 8.210 nan 0.000 0.569 329 S N 4.828 120.478 115.700 -0.085 0.000 2.558 329 S HA -0.063 4.424 4.470 0.028 0.000 0.291 329 S C 1.338 175.890 174.600 -0.080 0.000 1.306 329 S CA -0.366 57.789 58.200 -0.075 0.000 1.056 329 S CB 0.405 63.547 63.200 -0.097 0.000 0.836 329 S HN 0.725 nan 8.310 nan 0.000 0.504 330 E N 2.486 122.658 120.200 -0.047 0.000 2.515 330 E HA -0.062 4.305 4.350 0.028 0.000 0.201 330 E C 1.330 177.920 176.600 -0.016 0.000 1.071 330 E CA 0.943 57.330 56.400 -0.022 0.000 0.880 330 E CB -0.180 29.528 29.700 0.013 0.000 0.828 330 E HN 0.614 nan 8.360 nan 0.000 0.540 331 S N -0.219 115.413 115.700 -0.113 0.000 2.503 331 S HA 0.032 4.519 4.470 0.028 0.000 0.217 331 S C 1.895 176.345 174.600 -0.249 0.000 0.999 331 S CA 0.128 58.160 58.200 -0.280 0.000 0.914 331 S CB 0.055 62.727 63.200 -0.880 0.000 0.782 331 S HN 0.146 nan 8.310 nan 0.000 0.520 332 V N 3.448 123.254 119.914 -0.180 0.000 2.255 332 V HA -0.084 4.053 4.120 0.028 0.000 0.247 332 V C -0.415 175.613 176.094 -0.109 0.000 1.051 332 V CA 2.145 64.356 62.300 -0.149 0.000 1.018 332 V CB -1.571 30.169 31.823 -0.138 0.000 0.641 332 V HN 0.384 nan 8.190 nan 0.000 0.445 333 P HA -0.114 nan 4.420 nan 0.000 0.216 333 P C 1.837 179.083 177.300 -0.090 0.000 1.150 333 P CA 1.325 64.390 63.100 -0.059 0.000 0.837 333 P CB -0.057 31.620 31.700 -0.038 0.000 0.786 334 V N -0.821 119.017 119.914 -0.128 0.000 2.453 334 V HA -0.169 3.968 4.120 0.028 0.000 0.247 334 V C 2.395 178.220 176.094 -0.447 0.000 1.048 334 V CA 1.396 63.511 62.300 -0.308 0.000 1.049 334 V CB -1.148 30.562 31.823 -0.188 0.000 0.672 334 V HN 0.071 nan 8.190 nan 0.000 0.457 335 L N 0.006 121.098 121.223 -0.218 0.000 2.083 335 L HA -0.200 4.157 4.340 0.028 0.000 0.209 335 L C 2.575 179.451 176.870 0.010 0.000 1.083 335 L CA 1.952 56.742 54.840 -0.084 0.000 0.752 335 L CB -0.488 41.517 42.059 -0.091 0.000 0.899 335 L HN 0.448 nan 8.230 nan 0.000 0.433 336 E N 0.530 120.719 120.200 -0.018 0.000 2.072 336 E HA -0.253 4.114 4.350 0.028 0.000 0.191 336 E C 2.246 178.923 176.600 0.128 0.000 0.985 336 E CA 0.854 57.281 56.400 0.045 0.000 0.801 336 E CB 0.024 29.734 29.700 0.017 0.000 0.750 336 E HN 0.294 nan 8.360 nan 0.000 0.452 337 L N 0.426 121.701 121.223 0.088 0.000 1.989 337 L HA -0.172 4.185 4.340 0.028 0.000 0.211 337 L C 2.073 179.208 176.870 0.442 0.000 1.071 337 L CA 1.822 56.790 54.840 0.213 0.000 0.749 337 L CB -0.596 41.493 42.059 0.049 0.000 0.890 337 L HN 0.241 nan 8.230 nan 0.000 0.431 338 F N -0.404 119.696 119.950 0.250 0.000 2.102 338 F HA -0.223 4.322 4.527 0.030 0.000 0.298 338 F C 2.596 178.603 175.800 0.345 0.000 1.105 338 F CA 0.758 58.966 58.000 0.347 0.000 1.239 338 F CB -0.654 38.625 39.000 0.465 0.000 0.991 338 F HN 0.306 nan 8.300 nan 0.000 0.474 339 S N -0.378 115.576 115.700 0.422 0.000 2.547 339 S HA -0.108 4.378 4.470 0.028 0.000 0.235 339 S C 1.148 175.882 174.600 0.223 0.000 0.980 339 S CA 0.604 58.952 58.200 0.246 0.000 0.941 339 S CB -0.523 62.752 63.200 0.125 0.000 0.763 339 S HN 0.298 nan 8.310 nan 0.000 0.532 340 N N 1.209 120.095 118.700 0.310 0.000 2.461 340 N HA 0.254 5.011 4.740 0.028 0.000 0.188 340 N C -0.129 175.566 175.510 0.308 0.000 1.134 340 N CA 0.201 53.393 53.050 0.236 0.000 0.878 340 N CB -0.130 38.464 38.487 0.178 0.000 0.972 340 N HN 0.536 nan 8.380 nan 0.000 0.456 341 I N 0.626 121.464 120.570 0.446 0.000 2.352 341 I HA 0.045 4.231 4.170 0.028 0.000 0.290 341 I C 0.238 176.580 176.117 0.376 0.000 1.036 341 I CA -0.736 60.850 61.300 0.476 0.000 1.336 341 I CB 0.524 38.807 38.000 0.471 0.000 1.407 341 I HN 0.061 nan 8.210 nan 0.000 0.497 342 W N 7.175 128.634 121.300 0.266 0.000 2.322 342 W HA 0.319 4.991 4.660 0.020 0.000 0.328 342 W C 1.227 177.844 176.519 0.164 0.000 1.395 342 W CA 1.489 58.954 57.345 0.200 0.000 1.267 342 W CB 0.528 30.135 29.460 0.245 0.000 1.259 342 W HN 0.788 nan 8.180 nan 0.000 0.560 343 G N 2.985 111.623 108.800 -0.271 0.000 2.238 343 G HA2 -0.098 3.879 3.960 0.028 0.000 0.217 343 G HA3 -0.098 3.879 3.960 0.028 0.000 0.217 343 G C -0.204 174.640 174.900 -0.092 0.000 0.996 343 G CA -0.217 44.801 45.100 -0.136 0.000 0.632 343 G HN 1.241 nan 8.290 nan 0.000 0.503 344 A N 0.370 123.170 122.820 -0.032 0.000 2.288 344 A HA 0.899 5.236 4.320 0.028 0.000 0.320 344 A C 0.647 178.178 177.584 -0.090 0.000 1.217 344 A CA 0.828 52.831 52.037 -0.056 0.000 0.840 344 A CB 1.260 20.323 19.000 0.104 0.000 1.179 344 A HN 1.649 nan 8.150 nan 0.000 0.504 345 G N -0.278 108.435 108.800 -0.144 0.000 2.971 345 G HA2 0.423 4.400 3.960 0.028 0.000 0.235 345 G HA3 0.423 4.400 3.960 0.028 0.000 0.235 345 G C 0.936 175.780 174.900 -0.093 0.000 1.351 345 G CA 0.634 45.662 45.100 -0.119 0.000 1.039 345 G HN 0.677 nan 8.290 nan 0.000 0.563 346 T N -0.430 114.074 114.554 -0.084 0.000 2.720 346 T HA -0.113 4.254 4.350 0.028 0.000 0.268 346 T C 2.289 176.942 174.700 -0.080 0.000 1.037 346 T CA 1.972 64.034 62.100 -0.064 0.000 1.144 346 T CB -0.305 68.520 68.868 -0.073 0.000 0.864 346 T HN 0.272 nan 8.240 nan 0.000 0.444 347 K N 0.615 120.947 120.400 -0.112 0.000 2.026 347 K HA -0.018 4.319 4.320 0.028 0.000 0.208 347 K C 2.501 178.989 176.600 -0.188 0.000 1.048 347 K CA 1.686 57.899 56.287 -0.124 0.000 0.929 347 K CB -1.218 31.209 32.500 -0.122 0.000 0.713 347 K HN 0.385 nan 8.250 nan 0.000 0.439 348 T N 1.628 116.007 114.554 -0.293 0.000 2.788 348 T HA -0.092 4.275 4.350 0.028 0.000 0.268 348 T C 1.996 176.346 174.700 -0.583 0.000 1.044 348 T CA 1.392 63.137 62.100 -0.591 0.000 1.139 348 T CB -0.209 68.197 68.868 -0.771 0.000 0.867 348 T HN 0.329 nan 8.240 nan 0.000 0.454 349 A N 1.484 124.192 122.820 -0.186 0.000 1.877 349 A HA -0.167 4.170 4.320 0.028 0.000 0.216 349 A C 2.294 180.059 177.584 0.302 0.000 1.186 349 A CA 1.501 53.680 52.037 0.237 0.000 0.620 349 A CB -0.635 18.521 19.000 0.259 0.000 0.822 349 A HN 0.534 nan 8.150 nan 0.000 0.443 350 Q N -1.303 118.559 119.800 0.103 0.000 2.119 350 Q HA -0.141 4.216 4.340 0.028 0.000 0.201 350 Q C 2.203 178.286 176.000 0.138 0.000 0.972 350 Q CA 1.539 57.406 55.803 0.106 0.000 0.847 350 Q CB -0.271 28.472 28.738 0.009 0.000 0.903 350 Q HN 0.802 nan 8.270 nan 0.000 0.433 351 M N -0.272 119.341 119.600 0.021 0.000 2.067 351 M HA -0.202 4.295 4.480 0.028 0.000 0.260 351 M C 1.365 177.735 176.300 0.117 0.000 1.069 351 M CA 1.623 56.921 55.300 -0.002 0.000 1.117 351 M CB -0.122 32.396 32.600 -0.136 0.000 1.334 351 M HN 0.293 nan 8.290 nan 0.000 0.407 352 W N -0.131 121.223 121.300 0.090 0.000 2.325 352 W HA -0.248 4.428 4.660 0.026 0.000 0.299 352 W C 2.352 178.920 176.519 0.081 0.000 1.215 352 W CA 1.286 58.669 57.345 0.064 0.000 1.244 352 W CB -1.616 27.906 29.460 0.104 0.000 1.140 352 W HN 0.421 nan 8.180 nan 0.000 0.523 353 Y N 1.519 122.074 120.300 0.424 0.000 2.200 353 Y HA -0.300 4.266 4.550 0.027 0.000 0.290 353 Y C 2.745 178.691 175.900 0.076 0.000 1.137 353 Y CA 2.593 60.863 58.100 0.283 0.000 1.163 353 Y CB -0.713 37.872 38.460 0.208 0.000 0.988 353 Y HN -0.029 nan 8.280 nan 0.000 0.518 354 Q N 0.690 120.631 119.800 0.236 0.000 2.124 354 Q HA -0.217 4.140 4.340 0.028 0.000 0.202 354 Q C 1.673 177.627 176.000 -0.077 0.000 0.977 354 Q CA 2.031 57.892 55.803 0.097 0.000 0.850 354 Q CB -0.406 28.376 28.738 0.073 0.000 0.901 354 Q HN 0.627 nan 8.270 nan 0.000 0.429 355 Q N -1.256 118.416 119.800 -0.213 0.000 2.482 355 Q HA 0.148 4.505 4.340 0.028 0.000 0.209 355 Q C 0.657 176.328 176.000 -0.548 0.000 0.961 355 Q CA 0.516 56.056 55.803 -0.439 0.000 0.945 355 Q CB 0.252 28.566 28.738 -0.707 0.000 1.012 355 Q HN 0.622 nan 8.270 nan 0.000 0.515 356 G N 0.396 108.963 108.800 -0.388 0.000 2.195 356 G HA2 -0.249 3.728 3.960 0.028 0.000 0.224 356 G HA3 -0.249 3.728 3.960 0.028 0.000 0.224 356 G C 0.023 174.897 174.900 -0.043 0.000 0.990 356 G CA -0.566 44.392 45.100 -0.236 0.000 0.639 356 G HN 0.354 nan 8.290 nan 0.000 0.514 357 F N 0.653 120.597 119.950 -0.010 0.000 2.471 357 F HA 0.532 5.075 4.527 0.027 0.000 0.353 357 F C 1.733 177.643 175.800 0.183 0.000 1.113 357 F CA -0.641 57.396 58.000 0.061 0.000 1.262 357 F CB 0.649 39.643 39.000 -0.009 0.000 1.146 357 F HN -0.112 nan 8.300 nan 0.000 0.578 358 R N 0.499 121.223 120.500 0.374 0.000 2.582 358 R HA 0.111 4.468 4.340 0.028 0.000 0.285 358 R C -0.352 176.056 176.300 0.180 0.000 0.940 358 R CA 0.210 56.416 56.100 0.176 0.000 1.072 358 R CB 0.708 31.019 30.300 0.019 0.000 1.527 358 R HN 0.652 nan 8.270 nan 0.000 0.538 359 S N -1.076 114.779 115.700 0.258 0.000 2.627 359 S HA 0.419 4.906 4.470 0.028 0.000 0.283 359 S C 0.912 175.570 174.600 0.096 0.000 1.127 359 S CA -0.810 57.480 58.200 0.150 0.000 0.863 359 S CB 1.558 64.771 63.200 0.021 0.000 1.121 359 S HN -0.016 nan 8.310 nan 0.000 0.479 360 L N 0.518 121.733 121.223 -0.013 0.000 2.191 360 L HA -0.036 4.321 4.340 0.028 0.000 0.212 360 L C 2.718 179.439 176.870 -0.248 0.000 1.103 360 L CA 1.651 56.377 54.840 -0.189 0.000 0.769 360 L CB -0.548 41.336 42.059 -0.292 0.000 0.908 360 L HN 0.862 nan 8.230 nan 0.000 0.438 361 E N 0.785 120.876 120.200 -0.182 0.000 2.072 361 E HA -0.219 4.148 4.350 0.028 0.000 0.191 361 E C 1.634 178.073 176.600 -0.267 0.000 0.985 361 E CA 1.521 57.807 56.400 -0.191 0.000 0.801 361 E CB -0.045 29.577 29.700 -0.129 0.000 0.750 361 E HN 0.325 nan 8.360 nan 0.000 0.452 362 D N 0.025 120.259 120.400 -0.278 0.000 2.097 362 D HA -0.145 4.512 4.640 0.028 0.000 0.195 362 D C 1.882 177.699 176.300 -0.805 0.000 0.989 362 D CA 1.011 54.744 54.000 -0.446 0.000 0.827 362 D CB -0.160 40.469 40.800 -0.285 0.000 0.966 362 D HN 0.232 nan 8.370 nan 0.000 0.456 363 I N 0.765 120.866 120.570 -0.781 0.000 2.179 363 I HA -0.198 3.989 4.170 0.028 0.000 0.242 363 I C 2.470 178.170 176.117 -0.696 0.000 1.088 363 I CA 0.937 61.637 61.300 -0.999 0.000 1.357 363 I CB -0.989 36.396 38.000 -1.026 0.000 1.051 363 I HN 0.066 nan 8.210 nan 0.000 0.409 364 R N 1.122 121.333 120.500 -0.482 0.000 2.083 364 R HA -0.192 4.165 4.340 0.028 0.000 0.237 364 R C 2.465 178.583 176.300 -0.302 0.000 1.137 364 R CA 2.445 58.343 56.100 -0.337 0.000 0.951 364 R CB -0.051 30.095 30.300 -0.256 0.000 0.851 364 R HN 0.513 nan 8.270 nan 0.000 0.434 365 S N -1.205 114.302 115.700 -0.322 0.000 2.458 365 S HA 0.000 4.487 4.470 0.028 0.000 0.223 365 S C 1.562 175.995 174.600 -0.278 0.000 1.019 365 S CA 0.250 58.297 58.200 -0.256 0.000 0.937 365 S CB 0.360 63.435 63.200 -0.208 0.000 0.788 365 S HN 0.473 nan 8.310 nan 0.000 0.511 366 Q N 0.222 119.755 119.800 -0.445 0.000 2.288 366 Q HA 0.497 4.854 4.340 0.028 0.000 0.256 366 Q C 0.588 176.364 176.000 -0.372 0.000 0.835 366 Q CA 0.228 55.794 55.803 -0.396 0.000 0.958 366 Q CB 0.705 29.187 28.738 -0.427 0.000 1.125 366 Q HN 0.587 nan 8.270 nan 0.000 0.513 367 A N 1.272 123.704 122.820 -0.646 0.000 2.332 367 A HA 0.360 4.697 4.320 0.028 0.000 0.258 367 A C -0.019 177.532 177.584 -0.056 0.000 1.087 367 A CA -0.175 51.670 52.037 -0.320 0.000 0.802 367 A CB 0.897 19.345 19.000 -0.920 0.000 1.042 367 A HN 0.080 nan 8.150 nan 0.000 0.489 368 S N 0.520 116.345 115.700 0.208 0.000 2.489 368 S HA 0.563 5.050 4.470 0.028 0.000 0.277 368 S C -0.598 174.163 174.600 0.268 0.000 1.230 368 S CA -0.406 57.907 58.200 0.188 0.000 1.053 368 S CB -0.526 62.794 63.200 0.200 0.000 0.955 368 S HN 0.481 nan 8.310 nan 0.000 0.488 369 L N 4.541 125.859 121.223 0.159 0.000 2.362 369 L HA 0.456 4.813 4.340 0.028 0.000 0.275 369 L C 0.763 177.716 176.870 0.138 0.000 0.998 369 L CA -0.901 54.054 54.840 0.192 0.000 0.820 369 L CB 2.270 44.387 42.059 0.097 0.000 1.270 369 L HN 0.755 nan 8.230 nan 0.000 0.415 370 T N -2.040 112.605 114.554 0.152 0.000 2.766 370 T HA 0.068 4.435 4.350 0.028 0.000 0.295 370 T C 1.174 175.940 174.700 0.111 0.000 1.024 370 T CA -0.268 61.900 62.100 0.112 0.000 1.018 370 T CB 0.967 69.899 68.868 0.107 0.000 1.002 370 T HN 0.626 nan 8.240 nan 0.000 0.532 371 T N 1.095 115.704 114.554 0.092 0.000 2.720 371 T HA -0.158 4.209 4.350 0.028 0.000 0.268 371 T C 2.141 176.907 174.700 0.110 0.000 1.037 371 T CA 1.851 63.999 62.100 0.080 0.000 1.144 371 T CB -0.355 68.551 68.868 0.064 0.000 0.864 371 T HN 0.680 nan 8.240 nan 0.000 0.444 372 Q N 0.797 120.694 119.800 0.162 0.000 2.050 372 Q HA -0.140 4.217 4.340 0.028 0.000 0.202 372 Q C 2.609 178.786 176.000 0.296 0.000 0.980 372 Q CA 1.333 57.288 55.803 0.253 0.000 0.840 372 Q CB -0.245 28.744 28.738 0.418 0.000 0.898 372 Q HN 0.625 nan 8.270 nan 0.000 0.424 373 Q N 0.254 120.214 119.800 0.267 0.000 2.135 373 Q HA -0.158 4.199 4.340 0.028 0.000 0.204 373 Q C 2.120 178.234 176.000 0.189 0.000 0.981 373 Q CA 1.272 57.240 55.803 0.276 0.000 0.856 373 Q CB -0.254 28.659 28.738 0.292 0.000 0.902 373 Q HN 0.383 nan 8.270 nan 0.000 0.425 374 A N 0.941 123.832 122.820 0.118 0.000 1.902 374 A HA -0.163 4.174 4.320 0.028 0.000 0.217 374 A C 2.039 179.621 177.584 -0.003 0.000 1.181 374 A CA 1.132 53.188 52.037 0.032 0.000 0.623 374 A CB -0.538 18.468 19.000 0.010 0.000 0.818 374 A HN 0.305 nan 8.150 nan 0.000 0.443 375 I N -0.472 120.123 120.570 0.042 0.000 2.252 375 I HA -0.152 4.035 4.170 0.028 0.000 0.245 375 I C 2.681 178.818 176.117 0.034 0.000 1.102 375 I CA 1.019 62.322 61.300 0.004 0.000 1.385 375 I CB -0.592 37.453 38.000 0.074 0.000 1.064 375 I HN 0.389 nan 8.210 nan 0.000 0.414 376 G N 1.116 110.043 108.800 0.211 0.000 2.418 376 G HA2 -0.247 3.730 3.960 0.028 0.000 0.217 376 G HA3 -0.247 3.730 3.960 0.028 0.000 0.217 376 G C 1.646 176.647 174.900 0.169 0.000 1.158 376 G CA 0.493 45.789 45.100 0.326 0.000 0.771 376 G HN 0.238 nan 8.290 nan 0.000 0.545 377 L N 0.889 122.182 121.223 0.117 0.000 2.046 377 L HA 0.085 4.442 4.340 0.028 0.000 0.208 377 L C 2.617 179.445 176.870 -0.069 0.000 1.077 377 L CA 2.397 57.272 54.840 0.058 0.000 0.747 377 L CB -0.563 41.473 42.059 -0.038 0.000 0.896 377 L HN 0.256 nan 8.230 nan 0.000 0.432 378 K N -1.556 118.713 120.400 -0.219 0.000 2.152 378 K HA -0.195 4.141 4.320 0.028 0.000 0.206 378 K C 0.880 177.154 176.600 -0.544 0.000 1.048 378 K CA 1.481 57.520 56.287 -0.414 0.000 0.933 378 K CB -0.126 32.015 32.500 -0.598 0.000 0.721 378 K HN 0.526 nan 8.250 nan 0.000 0.447 379 H N -0.998 117.839 119.070 -0.388 0.000 2.487 379 H HA 0.000 4.572 4.556 0.026 0.000 0.290 379 H C 0.590 175.612 175.328 -0.510 0.000 1.081 379 H CA -0.244 55.414 56.048 -0.651 0.000 1.116 379 H CB -0.087 28.835 29.762 -1.401 0.000 1.560 379 H HN 0.252 nan 8.280 nan 0.000 0.548 380 Y N 2.131 122.305 120.300 -0.210 0.000 2.062 380 Y HA -0.379 4.187 4.550 0.027 0.000 0.276 380 Y C 2.364 178.272 175.900 0.014 0.000 1.189 380 Y CA 2.264 60.337 58.100 -0.045 0.000 1.130 380 Y CB -0.065 38.388 38.460 -0.011 0.000 0.959 380 Y HN 0.095 nan 8.280 nan 0.000 0.499 381 S N -0.099 115.669 115.700 0.112 0.000 2.368 381 S HA -0.183 4.304 4.470 0.028 0.000 0.224 381 S C 1.563 176.187 174.600 0.040 0.000 1.029 381 S CA 1.284 59.528 58.200 0.073 0.000 0.988 381 S CB -0.410 62.853 63.200 0.104 0.000 0.838 381 S HN 0.530 nan 8.310 nan 0.000 0.462 382 D N 1.021 121.442 120.400 0.035 0.000 2.104 382 D HA -0.052 4.605 4.640 0.028 0.000 0.194 382 D C 1.381 177.830 176.300 0.249 0.000 0.994 382 D CA 0.919 54.981 54.000 0.103 0.000 0.830 382 D CB -0.335 40.512 40.800 0.078 0.000 0.959 382 D HN 0.302 nan 8.370 nan 0.000 0.452 383 F N 0.416 120.375 119.950 0.016 0.000 2.641 383 F HA 0.056 4.598 4.527 0.026 0.000 0.298 383 F C 2.116 177.894 175.800 -0.038 0.000 1.146 383 F CA 0.113 58.111 58.000 -0.004 0.000 1.464 383 F CB -0.770 38.248 39.000 0.031 0.000 1.101 383 F HN 0.005 nan 8.300 nan 0.000 0.585 384 L N -0.906 120.377 121.223 0.100 0.000 2.529 384 L HA 0.050 4.407 4.340 0.028 0.000 0.223 384 L C 0.536 177.433 176.870 0.044 0.000 1.113 384 L CA 0.375 55.225 54.840 0.017 0.000 0.861 384 L CB -0.068 41.951 42.059 -0.068 0.000 1.012 384 L HN -0.173 nan 8.230 nan 0.000 0.461 385 E N 1.206 121.449 120.200 0.071 0.000 2.197 385 E HA 0.308 4.675 4.350 0.028 0.000 0.281 385 E C -0.416 176.219 176.600 0.059 0.000 0.995 385 E CA -0.278 56.158 56.400 0.061 0.000 0.808 385 E CB 1.308 31.046 29.700 0.064 0.000 1.093 385 E HN 0.121 nan 8.360 nan 0.000 0.394 386 R N 2.230 122.756 120.500 0.043 0.000 2.357 386 R HA 0.342 4.699 4.340 0.028 0.000 0.296 386 R C 0.722 177.046 176.300 0.039 0.000 1.052 386 R CA -0.340 55.781 56.100 0.036 0.000 0.988 386 R CB 0.769 31.086 30.300 0.028 0.000 1.025 386 R HN 0.500 nan 8.270 nan 0.000 0.469 387 M N 1.622 121.246 119.600 0.040 0.000 2.291 387 M HA 0.474 4.971 4.480 0.028 0.000 0.324 387 M C -2.370 173.958 176.300 0.046 0.000 1.148 387 M CA -2.011 53.315 55.300 0.044 0.000 1.104 387 M CB 0.842 33.470 32.600 0.047 0.000 1.483 387 M HN 0.147 nan 8.290 nan 0.000 0.467 388 P HA 0.135 nan 4.420 nan 0.000 0.271 388 P C -0.047 177.291 177.300 0.063 0.000 1.216 388 P CA -0.197 62.929 63.100 0.044 0.000 0.771 388 P CB 0.627 32.350 31.700 0.038 0.000 0.864 389 R N 3.261 123.797 120.500 0.061 0.000 2.119 389 R HA -0.268 4.088 4.340 0.028 0.000 0.246 389 R C 1.796 178.184 176.300 0.147 0.000 1.146 389 R CA 1.984 58.144 56.100 0.099 0.000 0.962 389 R CB -0.308 30.001 30.300 0.015 0.000 0.863 389 R HN 0.537 nan 8.270 nan 0.000 0.442 390 E N 0.119 120.373 120.200 0.090 0.000 2.118 390 E HA -0.272 4.095 4.350 0.028 0.000 0.195 390 E C 1.822 178.473 176.600 0.086 0.000 0.992 390 E CA 1.730 58.182 56.400 0.086 0.000 0.804 390 E CB -0.026 29.704 29.700 0.051 0.000 0.741 390 E HN 0.507 nan 8.360 nan 0.000 0.458 391 E N -0.303 119.942 120.200 0.074 0.000 2.152 391 E HA -0.160 4.207 4.350 0.028 0.000 0.192 391 E C 1.881 178.519 176.600 0.064 0.000 0.983 391 E CA 0.824 57.262 56.400 0.062 0.000 0.818 391 E CB -0.095 29.638 29.700 0.054 0.000 0.758 391 E HN 0.306 nan 8.360 nan 0.000 0.467 392 A N 0.428 123.302 122.820 0.090 0.000 1.902 392 A HA -0.178 4.159 4.320 0.028 0.000 0.217 392 A C 2.377 179.928 177.584 -0.055 0.000 1.181 392 A CA 2.014 54.080 52.037 0.049 0.000 0.623 392 A CB -1.003 18.108 19.000 0.186 0.000 0.818 392 A HN 0.347 nan 8.150 nan 0.000 0.443 393 T N 0.252 114.849 114.554 0.072 0.000 2.708 393 T HA -0.161 4.206 4.350 0.028 0.000 0.266 393 T C 1.727 176.412 174.700 -0.024 0.000 1.037 393 T CA 1.676 63.790 62.100 0.024 0.000 1.146 393 T CB -0.352 68.609 68.868 0.154 0.000 0.865 393 T HN 0.682 nan 8.240 nan 0.000 0.435 394 E N 0.664 120.868 120.200 0.007 0.000 2.097 394 E HA -0.115 4.252 4.350 0.028 0.000 0.196 394 E C 2.189 178.766 176.600 -0.039 0.000 1.000 394 E CA 1.092 57.485 56.400 -0.012 0.000 0.804 394 E CB -0.369 29.338 29.700 0.011 0.000 0.740 394 E HN 0.492 nan 8.360 nan 0.000 0.454 395 I N 1.098 121.668 120.570 0.001 0.000 2.252 395 I HA -0.243 3.944 4.170 0.028 0.000 0.245 395 I C 2.737 178.839 176.117 -0.024 0.000 1.102 395 I CA 1.040 62.372 61.300 0.054 0.000 1.385 395 I CB -0.252 37.838 38.000 0.151 0.000 1.064 395 I HN 0.148 nan 8.210 nan 0.000 0.414 396 E N 0.796 120.941 120.200 -0.091 0.000 2.038 396 E HA -0.282 4.085 4.350 0.028 0.000 0.195 396 E C 2.181 178.731 176.600 -0.083 0.000 1.000 396 E CA 1.359 57.689 56.400 -0.117 0.000 0.803 396 E CB 0.054 29.608 29.700 -0.244 0.000 0.750 396 E HN 0.404 nan 8.360 nan 0.000 0.448 397 Q N -0.059 119.690 119.800 -0.086 0.000 2.181 397 Q HA -0.129 4.228 4.340 0.028 0.000 0.205 397 Q C 2.244 178.175 176.000 -0.115 0.000 0.980 397 Q CA 1.808 57.565 55.803 -0.076 0.000 0.862 397 Q CB -0.710 27.992 28.738 -0.060 0.000 0.905 397 Q HN 0.351 nan 8.270 nan 0.000 0.429 398 T N 0.738 115.180 114.554 -0.187 0.000 2.708 398 T HA -0.077 4.290 4.350 0.028 0.000 0.266 398 T C 2.113 176.660 174.700 -0.256 0.000 1.037 398 T CA 1.323 63.224 62.100 -0.332 0.000 1.146 398 T CB -0.238 68.199 68.868 -0.719 0.000 0.865 398 T HN 0.046 nan 8.240 nan 0.000 0.435 399 V N 1.457 121.284 119.914 -0.146 0.000 2.307 399 V HA -0.184 3.953 4.120 0.028 0.000 0.245 399 V C 2.681 178.780 176.094 0.009 0.000 1.045 399 V CA 1.773 64.064 62.300 -0.015 0.000 1.024 399 V CB -0.690 31.182 31.823 0.081 0.000 0.651 399 V HN 0.483 nan 8.190 nan 0.000 0.449 400 Q N 0.320 120.116 119.800 -0.006 0.000 2.096 400 Q HA -0.306 4.051 4.340 0.028 0.000 0.204 400 Q C 2.351 178.350 176.000 -0.002 0.000 0.982 400 Q CA 2.354 58.162 55.803 0.008 0.000 0.850 400 Q CB -0.159 28.576 28.738 -0.005 0.000 0.901 400 Q HN 0.635 nan 8.270 nan 0.000 0.422 401 K N -0.348 120.030 120.400 -0.038 0.000 2.002 401 K HA -0.160 4.177 4.320 0.028 0.000 0.209 401 K C 1.981 178.557 176.600 -0.040 0.000 1.048 401 K CA 1.319 57.576 56.287 -0.050 0.000 0.930 401 K CB -0.303 32.148 32.500 -0.082 0.000 0.714 401 K HN 0.268 nan 8.250 nan 0.000 0.438 402 A N 0.816 123.617 122.820 -0.032 0.000 1.972 402 A HA -0.103 4.234 4.320 0.028 0.000 0.219 402 A C 2.258 179.916 177.584 0.124 0.000 1.169 402 A CA 1.909 53.951 52.037 0.010 0.000 0.635 402 A CB -0.696 18.328 19.000 0.040 0.000 0.810 402 A HN 0.523 nan 8.150 nan 0.000 0.446 403 A N -0.739 122.174 122.820 0.154 0.000 1.854 403 A HA -0.135 4.202 4.320 0.028 0.000 0.214 403 A C 2.030 179.746 177.584 0.221 0.000 1.192 403 A CA 1.342 53.532 52.037 0.255 0.000 0.611 403 A CB -0.569 18.532 19.000 0.168 0.000 0.832 403 A HN 0.590 nan 8.150 nan 0.000 0.442 404 Q N -0.413 119.444 119.800 0.096 0.000 2.439 404 Q HA -0.044 4.313 4.340 0.028 0.000 0.211 404 Q C 2.067 178.075 176.000 0.015 0.000 0.978 404 Q CA 0.765 56.601 55.803 0.055 0.000 0.897 404 Q CB -0.343 28.402 28.738 0.011 0.000 0.956 404 Q HN 0.695 nan 8.270 nan 0.000 0.483 405 A N -0.162 122.625 122.820 -0.055 0.000 2.066 405 A HA -0.098 4.238 4.320 0.028 0.000 0.218 405 A C 1.423 178.855 177.584 -0.254 0.000 1.157 405 A CA 0.830 52.745 52.037 -0.203 0.000 0.670 405 A CB -0.261 18.529 19.000 -0.350 0.000 0.804 405 A HN 0.275 nan 8.150 nan 0.000 0.453 406 F N -0.629 119.331 119.950 0.016 0.000 2.317 406 F HA 0.199 4.747 4.527 0.034 0.000 0.293 406 F C 0.946 176.764 175.800 0.030 0.000 1.085 406 F CA 0.778 58.791 58.000 0.022 0.000 1.390 406 F CB 0.312 39.330 39.000 0.031 0.000 1.077 406 F HN 0.214 nan 8.300 nan 0.000 0.517 407 N N -0.639 118.190 118.700 0.216 0.000 2.616 407 N HA 0.001 4.758 4.740 0.028 0.000 0.281 407 N C 0.373 175.947 175.510 0.106 0.000 1.145 407 N CA 0.440 53.586 53.050 0.160 0.000 0.919 407 N CB 1.435 40.048 38.487 0.210 0.000 1.509 407 N HN -0.012 nan 8.380 nan 0.000 0.537 408 S N 1.132 116.868 115.700 0.060 0.000 2.500 408 S HA -0.035 4.452 4.470 0.028 0.000 0.239 408 S C 1.649 176.236 174.600 -0.022 0.000 0.989 408 S CA 1.209 59.419 58.200 0.015 0.000 0.951 408 S CB -0.129 63.074 63.200 0.004 0.000 0.759 408 S HN 0.574 nan 8.310 nan 0.000 0.523 409 G N 1.051 109.843 108.800 -0.013 0.000 2.551 409 G HA2 0.250 4.227 3.960 0.028 0.000 0.216 409 G HA3 0.250 4.227 3.960 0.028 0.000 0.216 409 G C 0.467 175.056 174.900 -0.519 0.000 1.137 409 G CA -0.407 44.557 45.100 -0.228 0.000 0.798 409 G HN 0.498 nan 8.290 nan 0.000 0.536 410 L N 1.222 122.307 121.223 -0.229 0.000 2.601 410 L HA 0.070 4.427 4.340 0.028 0.000 0.277 410 L C 0.052 176.845 176.870 -0.128 0.000 1.219 410 L CA -0.538 54.220 54.840 -0.136 0.000 0.915 410 L CB 0.642 42.739 42.059 0.064 0.000 1.160 410 L HN 0.084 nan 8.230 nan 0.000 0.494 411 L N 5.289 126.434 121.223 -0.129 0.000 2.265 411 L HA 0.350 4.707 4.340 0.028 0.000 0.288 411 L C -0.636 176.256 176.870 0.035 0.000 1.058 411 L CA 0.152 54.954 54.840 -0.063 0.000 0.809 411 L CB 0.904 42.901 42.059 -0.104 0.000 1.179 411 L HN 0.592 nan 8.230 nan 0.000 0.429 412 C N 4.906 124.237 119.300 0.053 0.000 2.340 412 C HA 0.781 5.258 4.460 0.028 0.000 0.323 412 C C -0.458 174.589 174.990 0.094 0.000 1.260 412 C CA -0.977 58.092 59.018 0.084 0.000 1.464 412 C CB 1.007 28.784 27.740 0.062 0.000 2.156 412 C HN 0.602 nan 8.230 nan 0.000 0.476 413 V N 2.690 122.683 119.914 0.131 0.000 2.623 413 V HA 0.702 4.839 4.120 0.028 0.000 0.304 413 V C 0.245 176.392 176.094 0.087 0.000 1.054 413 V CA -0.470 61.904 62.300 0.123 0.000 0.882 413 V CB 1.735 33.669 31.823 0.185 0.000 1.002 413 V HN 1.014 nan 8.190 nan 0.000 0.424 414 A N 3.305 126.120 122.820 -0.008 0.000 2.396 414 A HA 0.536 4.873 4.320 0.028 0.000 0.279 414 A C 0.409 178.001 177.584 0.013 0.000 1.165 414 A CA -0.086 51.879 52.037 -0.120 0.000 0.824 414 A CB -0.090 18.581 19.000 -0.549 0.000 1.100 414 A HN 0.949 nan 8.150 nan 0.000 0.516 415 C N 1.743 121.002 119.300 -0.068 0.000 2.033 415 C HA 0.865 5.342 4.460 0.028 0.000 0.096 415 C C 1.939 176.825 174.990 -0.173 0.000 2.772 415 C CA 0.519 59.480 59.018 -0.095 0.000 1.919 415 C CB -0.893 26.769 27.740 -0.130 0.000 2.721 415 C HN 1.639 nan 8.230 nan 0.000 0.300 416 G N 1.032 109.631 108.800 -0.335 0.000 2.574 416 G HA2 -0.330 3.647 3.960 0.028 0.000 0.295 416 G HA3 -0.330 3.647 3.960 0.028 0.000 0.295 416 G C 1.093 175.912 174.900 -0.135 0.000 1.300 416 G CA 1.495 46.421 45.100 -0.290 0.000 0.944 416 G HN 1.537 nan 8.290 nan 0.000 0.551 417 S N -1.403 114.238 115.700 -0.098 0.000 2.420 417 S HA -0.230 4.257 4.470 0.028 0.000 0.237 417 S C 1.969 176.559 174.600 -0.017 0.000 1.023 417 S CA 2.326 60.494 58.200 -0.053 0.000 0.991 417 S CB -0.469 62.712 63.200 -0.032 0.000 0.792 417 S HN 1.098 nan 8.310 nan 0.000 0.488 418 Y N 2.656 122.894 120.300 -0.104 0.000 2.049 418 Y HA -0.098 4.470 4.550 0.030 0.000 0.277 418 Y C 2.840 178.699 175.900 -0.068 0.000 1.143 418 Y CA 2.041 60.097 58.100 -0.074 0.000 1.115 418 Y CB -0.475 37.943 38.460 -0.070 0.000 0.975 418 Y HN 0.147 nan 8.280 nan 0.000 0.487 419 R N 0.512 121.077 120.500 0.108 0.000 2.193 419 R HA -0.115 4.242 4.340 0.028 0.000 0.229 419 R C 1.754 178.000 176.300 -0.090 0.000 1.110 419 R CA 1.050 57.157 56.100 0.012 0.000 0.988 419 R CB -0.128 30.199 30.300 0.045 0.000 0.871 419 R HN 0.376 nan 8.270 nan 0.000 0.458 420 R N -0.665 119.770 120.500 -0.108 0.000 2.319 420 R HA 0.051 4.408 4.340 0.028 0.000 0.204 420 R C 0.762 176.988 176.300 -0.124 0.000 0.954 420 R CA 0.627 56.653 56.100 -0.124 0.000 1.066 420 R CB 0.414 30.639 30.300 -0.126 0.000 0.991 420 R HN 0.429 nan 8.270 nan 0.000 0.486 421 G N 2.031 110.730 108.800 -0.169 0.000 2.160 421 G HA2 -0.265 3.712 3.960 0.028 0.000 0.251 421 G HA3 -0.265 3.712 3.960 0.028 0.000 0.251 421 G C -0.077 174.739 174.900 -0.140 0.000 1.008 421 G CA 0.015 45.006 45.100 -0.181 0.000 0.724 421 G HN 0.122 nan 8.290 nan 0.000 0.514 422 K N -0.111 120.218 120.400 -0.118 0.000 2.295 422 K HA 0.555 4.892 4.320 0.028 0.000 0.270 422 K C 1.618 178.177 176.600 -0.068 0.000 1.011 422 K CA 0.249 56.493 56.287 -0.071 0.000 0.953 422 K CB 0.925 33.400 32.500 -0.042 0.000 0.956 422 K HN 0.395 nan 8.250 nan 0.000 0.477 423 A N 1.789 124.585 122.820 -0.040 0.000 1.969 423 A HA -0.075 4.262 4.320 0.028 0.000 0.218 423 A C 0.950 178.530 177.584 -0.006 0.000 1.169 423 A CA 1.659 53.680 52.037 -0.027 0.000 0.635 423 A CB -0.274 18.716 19.000 -0.015 0.000 0.810 423 A HN 0.791 nan 8.150 nan 0.000 0.445 424 T N -4.386 110.169 114.554 0.002 0.000 2.906 424 T HA 0.576 4.943 4.350 0.028 0.000 0.295 424 T C -0.879 173.836 174.700 0.024 0.000 1.061 424 T CA -0.855 61.257 62.100 0.021 0.000 1.000 424 T CB 1.548 70.428 68.868 0.021 0.000 1.103 424 T HN 0.215 nan 8.240 nan 0.000 0.486 425 C N 1.400 120.723 119.300 0.038 0.000 2.441 425 C HA 0.768 5.245 4.460 0.028 0.000 0.318 425 C C 1.923 176.922 174.990 0.016 0.000 1.222 425 C CA -0.438 58.599 59.018 0.033 0.000 1.474 425 C CB 0.993 28.773 27.740 0.068 0.000 2.125 425 C HN 1.212 nan 8.230 nan 0.000 0.479 426 G N 1.235 110.034 108.800 -0.001 0.000 2.443 426 G HA2 0.131 4.108 3.960 0.028 0.000 0.219 426 G HA3 0.131 4.108 3.960 0.028 0.000 0.219 426 G C 0.211 175.088 174.900 -0.039 0.000 1.131 426 G CA 1.529 46.623 45.100 -0.010 0.000 0.775 426 G HN 0.907 nan 8.290 nan 0.000 0.547 427 D N -2.209 118.163 120.400 -0.048 0.000 2.851 427 D HA 0.350 5.007 4.640 0.028 0.000 0.339 427 D C -1.328 174.935 176.300 -0.062 0.000 1.347 427 D CA -0.710 53.245 54.000 -0.074 0.000 0.888 427 D CB 1.068 41.799 40.800 -0.115 0.000 1.431 427 D HN -0.023 nan 8.370 nan 0.000 0.509 428 V N 0.466 120.338 119.914 -0.069 0.000 2.444 428 V HA 0.419 4.556 4.120 0.028 0.000 0.294 428 V C -1.086 174.952 176.094 -0.092 0.000 1.022 428 V CA -0.780 61.470 62.300 -0.083 0.000 0.850 428 V CB 1.575 33.366 31.823 -0.053 0.000 0.992 428 V HN 0.477 nan 8.190 nan 0.000 0.426 429 D N 4.210 124.489 120.400 -0.202 0.000 2.427 429 D HA 0.373 5.030 4.640 0.028 0.000 0.226 429 D C -0.637 175.586 176.300 -0.129 0.000 1.076 429 D CA -0.120 53.680 54.000 -0.334 0.000 0.849 429 D CB 2.482 42.631 40.800 -1.084 0.000 1.052 429 D HN 0.251 nan 8.370 nan 0.000 0.515 430 V N 3.436 123.470 119.914 0.201 0.000 2.370 430 V HA 0.279 4.416 4.120 0.028 0.000 0.279 430 V C 0.323 176.656 176.094 0.398 0.000 1.029 430 V CA -0.795 61.647 62.300 0.235 0.000 0.870 430 V CB 1.999 33.921 31.823 0.165 0.000 0.984 430 V HN 0.404 nan 8.190 nan 0.000 0.451 431 L N 6.648 128.080 121.223 0.349 0.000 2.289 431 L HA 0.656 5.013 4.340 0.028 0.000 0.285 431 L C -0.860 176.129 176.870 0.198 0.000 1.049 431 L CA -0.278 54.735 54.840 0.288 0.000 0.804 431 L CB 1.051 43.309 42.059 0.331 0.000 1.195 431 L HN 0.553 nan 8.230 nan 0.000 0.428 432 I N 4.563 125.211 120.570 0.130 0.000 2.466 432 I HA 0.469 4.656 4.170 0.028 0.000 0.289 432 I C -0.224 175.953 176.117 0.100 0.000 1.026 432 I CA -0.192 61.174 61.300 0.109 0.000 1.078 432 I CB 2.157 40.206 38.000 0.082 0.000 1.249 432 I HN 0.590 nan 8.210 nan 0.000 0.429 433 T N 3.331 117.955 114.554 0.117 0.000 2.645 433 T HA 0.460 4.827 4.350 0.028 0.000 0.300 433 T C -1.949 172.828 174.700 0.129 0.000 1.210 433 T CA -0.418 61.755 62.100 0.123 0.000 1.034 433 T CB 1.666 70.623 68.868 0.147 0.000 1.537 433 T HN 0.615 nan 8.240 nan 0.000 0.492 434 H N 0.346 119.437 119.070 0.033 0.000 3.042 434 H HA 0.367 4.939 4.556 0.027 0.000 0.345 434 H C -2.492 172.613 175.328 -0.373 0.000 1.052 434 H CA -1.555 54.439 56.048 -0.089 0.000 1.311 434 H CB 2.523 32.294 29.762 0.014 0.000 1.810 434 H HN 0.284 nan 8.280 nan 0.000 0.505 435 P HA -0.140 nan 4.420 nan 0.000 0.219 435 P C 1.065 178.100 177.300 -0.442 0.000 1.146 435 P CA 1.439 63.876 63.100 -1.105 0.000 0.808 435 P CB 0.304 31.593 31.700 -0.685 0.000 0.779 436 D N -0.990 119.426 120.400 0.027 0.000 2.350 436 D HA -0.058 4.599 4.640 0.028 0.000 0.216 436 D C 1.517 177.787 176.300 -0.051 0.000 0.968 436 D CA 1.196 55.145 54.000 -0.086 0.000 0.894 436 D CB -1.123 39.521 40.800 -0.259 0.000 0.909 436 D HN 0.226 nan 8.370 nan 0.000 0.520 437 G N -0.348 108.464 108.800 0.020 0.000 2.162 437 G HA2 -0.346 3.631 3.960 0.028 0.000 0.260 437 G HA3 -0.346 3.631 3.960 0.028 0.000 0.260 437 G C 1.145 176.170 174.900 0.208 0.000 0.976 437 G CA 1.162 46.347 45.100 0.143 0.000 0.655 437 G HN 0.904 nan 8.290 nan 0.000 0.533 438 R N -1.341 119.237 120.500 0.131 0.000 2.636 438 R HA 0.618 4.975 4.340 0.028 0.000 0.259 438 R C 2.124 178.334 176.300 -0.150 0.000 0.970 438 R CA 1.539 57.660 56.100 0.036 0.000 1.107 438 R CB -0.674 29.605 30.300 -0.036 0.000 1.687 438 R HN 0.643 nan 8.270 nan 0.000 0.527 439 S N 1.200 116.786 115.700 -0.190 0.000 2.481 439 S HA -0.099 4.388 4.470 0.028 0.000 0.231 439 S C 1.826 176.382 174.600 -0.074 0.000 0.996 439 S CA 0.921 58.980 58.200 -0.235 0.000 0.942 439 S CB -0.426 62.439 63.200 -0.557 0.000 0.768 439 S HN 0.864 nan 8.310 nan 0.000 0.520 440 H N 1.662 120.737 119.070 0.008 0.000 2.489 440 H HA 0.082 4.654 4.556 0.027 0.000 0.293 440 H C 0.548 175.874 175.328 -0.002 0.000 1.066 440 H CA 0.429 56.502 56.048 0.041 0.000 1.305 440 H CB -0.368 29.427 29.762 0.055 0.000 1.386 440 H HN 0.312 nan 8.280 nan 0.000 0.551 441 R N 0.349 120.443 120.500 -0.676 0.000 2.679 441 R HA 0.275 4.632 4.340 0.028 0.000 0.269 441 R C 0.993 177.180 176.300 -0.188 0.000 1.076 441 R CA 0.360 56.212 56.100 -0.414 0.000 1.160 441 R CB 0.247 30.295 30.300 -0.421 0.000 1.054 441 R HN 0.406 nan 8.270 nan 0.000 0.507 442 G N 1.144 109.876 108.800 -0.113 0.000 2.198 442 G HA2 -0.254 3.723 3.960 0.028 0.000 0.260 442 G HA3 -0.254 3.723 3.960 0.028 0.000 0.260 442 G C 0.451 175.282 174.900 -0.114 0.000 1.025 442 G CA 0.848 45.895 45.100 -0.088 0.000 0.769 442 G HN 0.753 nan 8.290 nan 0.000 0.507 443 I N -5.363 115.151 120.570 -0.092 0.000 3.878 443 I HA 0.381 4.568 4.170 0.028 0.000 0.273 443 I C 2.059 178.124 176.117 -0.087 0.000 1.165 443 I CA 0.073 61.258 61.300 -0.192 0.000 1.360 443 I CB -0.623 37.290 38.000 -0.145 0.000 1.539 443 I HN 0.032 nan 8.210 nan 0.000 0.447 444 F N 2.480 122.349 119.950 -0.135 0.000 2.180 444 F HA -0.484 4.064 4.527 0.035 0.000 0.286 444 F C 2.938 178.659 175.800 -0.131 0.000 1.130 444 F CA 2.491 60.434 58.000 -0.094 0.000 1.318 444 F CB -0.219 38.761 39.000 -0.032 0.000 0.910 444 F HN 0.253 nan 8.300 nan 0.000 0.528 445 S N -0.268 115.413 115.700 -0.032 0.000 2.365 445 S HA -0.251 4.236 4.470 0.028 0.000 0.225 445 S C 1.832 176.332 174.600 -0.166 0.000 1.039 445 S CA 1.775 59.880 58.200 -0.160 0.000 1.033 445 S CB -0.350 62.796 63.200 -0.090 0.000 0.887 445 S HN 0.368 nan 8.310 nan 0.000 0.447 446 R N 0.045 120.418 120.500 -0.212 0.000 2.092 446 R HA -0.030 4.327 4.340 0.028 0.000 0.231 446 R C 2.350 178.525 176.300 -0.209 0.000 1.119 446 R CA 1.325 57.266 56.100 -0.264 0.000 0.970 446 R CB -0.584 29.398 30.300 -0.529 0.000 0.864 446 R HN 0.407 nan 8.270 nan 0.000 0.440 447 L N 1.314 122.378 121.223 -0.266 0.000 2.017 447 L HA -0.144 4.213 4.340 0.028 0.000 0.208 447 L C 1.930 178.810 176.870 0.016 0.000 1.073 447 L CA 1.695 56.538 54.840 0.006 0.000 0.745 447 L CB -0.387 41.698 42.059 0.044 0.000 0.894 447 L HN 0.106 nan 8.230 nan 0.000 0.432 448 L N -0.708 120.438 121.223 -0.128 0.000 2.131 448 L HA -0.180 4.177 4.340 0.028 0.000 0.210 448 L C 2.278 179.097 176.870 -0.084 0.000 1.092 448 L CA 1.137 55.854 54.840 -0.205 0.000 0.759 448 L CB -0.901 40.914 42.059 -0.407 0.000 0.903 448 L HN 0.341 nan 8.230 nan 0.000 0.435 449 D N -0.573 119.802 120.400 -0.041 0.000 2.097 449 D HA -0.169 4.488 4.640 0.028 0.000 0.197 449 D C 2.351 178.691 176.300 0.068 0.000 0.984 449 D CA 1.543 55.550 54.000 0.013 0.000 0.826 449 D CB 0.158 40.974 40.800 0.026 0.000 0.973 449 D HN 0.139 nan 8.370 nan 0.000 0.460 450 S N 0.212 115.993 115.700 0.134 0.000 2.353 450 S HA -0.115 4.372 4.470 0.028 0.000 0.222 450 S C 2.239 176.902 174.600 0.104 0.000 1.035 450 S CA 0.808 59.096 58.200 0.147 0.000 1.025 450 S CB -0.340 63.003 63.200 0.239 0.000 0.902 450 S HN 0.188 nan 8.310 nan 0.000 0.440 451 L N 0.680 121.973 121.223 0.117 0.000 2.191 451 L HA -0.059 4.297 4.340 0.028 0.000 0.212 451 L C 2.880 179.843 176.870 0.155 0.000 1.103 451 L CA 1.337 56.279 54.840 0.171 0.000 0.769 451 L CB -0.427 41.769 42.059 0.230 0.000 0.908 451 L HN 0.341 nan 8.230 nan 0.000 0.438 452 R N 0.083 120.631 120.500 0.079 0.000 2.055 452 R HA -0.139 4.218 4.340 0.028 0.000 0.226 452 R C 2.359 178.697 176.300 0.062 0.000 1.135 452 R CA 1.258 57.392 56.100 0.057 0.000 0.959 452 R CB -0.064 30.249 30.300 0.021 0.000 0.854 452 R HN 0.358 nan 8.270 nan 0.000 0.431 453 Q N 0.139 119.972 119.800 0.056 0.000 2.135 453 Q HA -0.224 4.133 4.340 0.028 0.000 0.204 453 Q C 1.719 177.751 176.000 0.053 0.000 0.981 453 Q CA 1.783 57.615 55.803 0.048 0.000 0.856 453 Q CB -0.104 28.660 28.738 0.044 0.000 0.902 453 Q HN 0.462 nan 8.270 nan 0.000 0.425 454 E N -0.179 120.061 120.200 0.067 0.000 2.478 454 E HA -0.092 4.275 4.350 0.028 0.000 0.198 454 E C 0.847 177.504 176.600 0.095 0.000 1.046 454 E CA 0.520 56.961 56.400 0.068 0.000 0.870 454 E CB -0.108 29.631 29.700 0.065 0.000 0.818 454 E HN 0.456 nan 8.360 nan 0.000 0.527 455 G N 0.494 109.354 108.800 0.101 0.000 2.184 455 G HA2 -0.365 3.612 3.960 0.028 0.000 0.264 455 G HA3 -0.365 3.612 3.960 0.028 0.000 0.264 455 G C 0.464 175.448 174.900 0.140 0.000 0.975 455 G CA 0.396 45.554 45.100 0.098 0.000 0.642 455 G HN 0.462 nan 8.290 nan 0.000 0.536 456 F N 0.847 120.802 119.950 0.009 0.000 2.113 456 F HA 0.358 4.901 4.527 0.028 0.000 0.297 456 F C 1.416 177.230 175.800 0.022 0.000 1.103 456 F CA 0.856 58.859 58.000 0.005 0.000 1.248 456 F CB -0.062 38.939 39.000 0.003 0.000 0.999 456 F HN 0.139 nan 8.300 nan 0.000 0.475 457 L N 1.255 122.430 121.223 -0.081 0.000 2.319 457 L HA 0.174 4.530 4.340 0.028 0.000 0.280 457 L C 1.344 178.192 176.870 -0.037 0.000 1.099 457 L CA 0.331 55.084 54.840 -0.145 0.000 0.828 457 L CB 1.274 43.318 42.059 -0.026 0.000 1.150 457 L HN 0.236 nan 8.230 nan 0.000 0.442 458 T N -2.460 112.083 114.554 -0.018 0.000 2.978 458 T HA 0.206 4.573 4.350 0.028 0.000 0.248 458 T C 0.288 175.037 174.700 0.082 0.000 1.018 458 T CA -0.119 62.020 62.100 0.066 0.000 1.026 458 T CB 0.530 69.496 68.868 0.163 0.000 1.032 458 T HN 0.496 nan 8.240 nan 0.000 0.485 459 D N 1.215 121.659 120.400 0.074 0.000 2.837 459 D HA 0.359 5.016 4.640 0.028 0.000 0.220 459 D C -1.748 174.580 176.300 0.047 0.000 1.236 459 D CA -0.472 53.569 54.000 0.068 0.000 0.838 459 D CB 2.330 43.188 40.800 0.096 0.000 1.647 459 D HN 0.144 nan 8.370 nan 0.000 0.486 460 D N 1.306 121.726 120.400 0.034 0.000 2.248 460 D HA 0.363 5.020 4.640 0.028 0.000 0.246 460 D C 0.863 177.095 176.300 -0.113 0.000 1.027 460 D CA -0.448 53.545 54.000 -0.011 0.000 0.853 460 D CB 2.933 43.801 40.800 0.114 0.000 1.243 460 D HN 0.221 nan 8.370 nan 0.000 0.462 461 L N 0.287 121.345 121.223 -0.276 0.000 2.526 461 L HA 0.243 4.600 4.340 0.028 0.000 0.210 461 L C 0.149 176.954 176.870 -0.109 0.000 1.048 461 L CA 0.334 55.025 54.840 -0.248 0.000 0.852 461 L CB 0.606 42.285 42.059 -0.633 0.000 1.128 461 L HN 0.108 nan 8.230 nan 0.000 0.482 462 V N 0.835 120.639 119.914 -0.183 0.000 2.655 462 V HA 0.323 4.460 4.120 0.028 0.000 0.301 462 V C -1.058 175.007 176.094 -0.049 0.000 1.082 462 V CA -0.811 61.463 62.300 -0.043 0.000 0.899 462 V CB 2.035 33.889 31.823 0.050 0.000 1.014 462 V HN 0.109 nan 8.190 nan 0.000 0.429 463 K N 3.355 123.781 120.400 0.044 0.000 2.450 463 K HA 0.774 5.111 4.320 0.028 0.000 0.257 463 K C 0.028 176.695 176.600 0.111 0.000 0.953 463 K CA -0.470 55.878 56.287 0.102 0.000 0.844 463 K CB 2.703 35.254 32.500 0.085 0.000 1.103 463 K HN 0.849 nan 8.250 nan 0.000 0.429 471 T N -0.124 114.518 114.554 0.147 0.000 3.043 471 T HA 0.320 4.687 4.350 0.028 0.000 0.272 471 T C 0.374 175.040 174.700 -0.056 0.000 0.990 471 T CA -0.153 61.901 62.100 -0.077 0.000 0.897 471 T CB 0.276 69.094 68.868 -0.084 0.000 1.111 471 T HN 0.062 nan 8.240 nan 0.000 0.529 472 K N 0.180 120.747 120.400 0.278 0.000 2.375 472 K HA 0.682 5.019 4.320 0.028 0.000 0.249 472 K C -1.862 175.068 176.600 0.551 0.000 0.942 472 K CA -1.200 55.287 56.287 0.332 0.000 0.806 472 K CB 1.958 34.554 32.500 0.159 0.000 1.227 472 K HN 0.135 nan 8.250 nan 0.000 0.430 473 Y N 2.577 123.116 120.300 0.398 0.000 2.457 473 Y HA 0.507 5.064 4.550 0.012 0.000 0.343 473 Y C -2.044 173.946 175.900 0.150 0.000 0.994 473 Y CA -1.034 57.194 58.100 0.214 0.000 1.031 473 Y CB 1.670 40.212 38.460 0.135 0.000 1.246 473 Y HN 0.615 nan 8.280 nan 0.000 0.449 474 L N 6.920 127.719 121.223 -0.707 0.000 2.376 474 L HA 0.872 5.229 4.340 0.028 0.000 0.275 474 L C 0.048 176.281 176.870 -1.063 0.000 0.987 474 L CA -0.517 53.968 54.840 -0.592 0.000 0.828 474 L CB 1.595 43.501 42.059 -0.255 0.000 1.249 474 L HN 0.907 nan 8.230 nan 0.000 0.409 475 G N 2.231 110.539 108.800 -0.820 0.000 2.947 475 G HA2 0.747 4.724 3.960 0.028 0.000 0.293 475 G HA3 0.747 4.724 3.960 0.028 0.000 0.293 475 G C -1.599 173.150 174.900 -0.251 0.000 1.243 475 G CA -0.446 44.343 45.100 -0.520 0.000 0.802 475 G HN 0.198 nan 8.290 nan 0.000 0.560 476 V N 0.007 119.869 119.914 -0.086 0.000 2.686 476 V HA 0.576 4.713 4.120 0.028 0.000 0.306 476 V C -0.060 175.956 176.094 -0.130 0.000 1.065 476 V CA -0.723 61.532 62.300 -0.076 0.000 0.894 476 V CB 0.842 32.674 31.823 0.016 0.000 1.004 476 V HN 1.344 nan 8.190 nan 0.000 0.424 477 C N 3.646 122.801 119.300 -0.242 0.000 3.044 477 C HA 0.995 5.472 4.460 0.028 0.000 0.315 477 C C -0.628 174.114 174.990 -0.412 0.000 1.320 477 C CA -0.920 57.760 59.018 -0.564 0.000 1.582 477 C CB 2.059 29.091 27.740 -1.180 0.000 2.039 477 C HN 1.072 nan 8.230 nan 0.000 0.466 478 R N 1.655 121.879 120.500 -0.460 0.000 2.508 478 R HA 0.577 4.934 4.340 0.028 0.000 0.283 478 R C -1.267 175.040 176.300 0.012 0.000 1.120 478 R CA -0.566 55.382 56.100 -0.253 0.000 0.958 478 R CB 1.006 31.019 30.300 -0.478 0.000 1.215 478 R HN 0.951 nan 8.270 nan 0.000 0.427 479 L N 4.849 126.152 121.223 0.133 0.000 2.492 479 L HA 0.233 4.589 4.340 0.028 0.000 0.280 479 L C -1.760 175.167 176.870 0.095 0.000 1.240 479 L CA -1.454 53.507 54.840 0.201 0.000 0.831 479 L CB 0.164 42.297 42.059 0.123 0.000 1.100 479 L HN 0.482 nan 8.230 nan 0.000 0.505 480 P HA 0.309 nan 4.420 nan 0.000 0.274 480 P C -0.131 177.182 177.300 0.021 0.000 1.246 480 P CA 0.153 63.279 63.100 0.044 0.000 0.795 480 P CB 0.751 32.471 31.700 0.034 0.000 1.006 481 G N 0.416 109.224 108.800 0.014 0.000 2.756 481 G HA2 -0.032 3.945 3.960 0.028 0.000 0.678 481 G HA3 -0.032 3.945 3.960 0.028 0.000 0.678 481 G C -2.860 172.043 174.900 0.005 0.000 1.349 481 G CA -0.784 44.321 45.100 0.009 0.000 0.847 481 G HN 0.597 nan 8.290 nan 0.000 0.548 482 P HA 0.509 nan 4.420 nan 0.000 0.278 482 P C 0.923 178.227 177.300 0.007 0.000 1.258 482 P CA 1.189 64.293 63.100 0.007 0.000 0.811 482 P CB 0.915 32.620 31.700 0.009 0.000 1.063 483 G N 0.431 109.236 108.800 0.009 0.000 2.160 483 G HA2 -0.181 3.796 3.960 0.028 0.000 0.251 483 G HA3 -0.181 3.796 3.960 0.028 0.000 0.251 483 G C 0.094 174.999 174.900 0.009 0.000 1.008 483 G CA -0.260 44.847 45.100 0.012 0.000 0.724 483 G HN 0.603 nan 8.290 nan 0.000 0.514 484 R N 0.003 120.501 120.500 -0.004 0.000 2.393 484 R HA 0.555 4.912 4.340 0.028 0.000 0.310 484 R C 0.686 176.963 176.300 -0.038 0.000 0.968 484 R CA -0.665 55.423 56.100 -0.020 0.000 0.867 484 R CB 1.061 31.338 30.300 -0.039 0.000 1.124 484 R HN 0.380 nan 8.270 nan 0.000 0.450 485 R N 0.911 121.401 120.500 -0.016 0.000 2.532 485 R HA 0.287 4.644 4.340 0.028 0.000 0.272 485 R C -0.327 175.947 176.300 -0.044 0.000 1.032 485 R CA -0.829 55.281 56.100 0.018 0.000 1.089 485 R CB 0.770 31.108 30.300 0.063 0.000 1.098 485 R HN 0.497 nan 8.270 nan 0.000 0.526 486 H N 1.082 120.128 119.070 -0.040 0.000 2.652 486 H HA 0.218 4.790 4.556 0.027 0.000 0.349 486 H C -0.093 175.244 175.328 0.015 0.000 1.099 486 H CA 0.259 56.236 56.048 -0.119 0.000 1.417 486 H CB 0.637 30.132 29.762 -0.445 0.000 1.457 486 H HN 0.038 nan 8.280 nan 0.000 0.568 487 R N 2.263 122.811 120.500 0.081 0.000 2.750 487 R HA 0.415 4.772 4.340 0.028 0.000 0.281 487 R C -0.167 176.090 176.300 -0.072 0.000 0.972 487 R CA -1.072 55.056 56.100 0.047 0.000 0.912 487 R CB 1.626 31.925 30.300 -0.001 0.000 1.187 487 R HN 0.569 nan 8.270 nan 0.000 0.464 488 R N 1.337 121.683 120.500 -0.256 0.000 2.490 488 R HA 0.315 4.672 4.340 0.028 0.000 0.280 488 R C -0.363 175.819 176.300 -0.198 0.000 1.077 488 R CA -0.707 55.149 56.100 -0.407 0.000 1.065 488 R CB 0.512 30.442 30.300 -0.618 0.000 1.003 488 R HN 0.296 nan 8.270 nan 0.000 0.470 489 L N 2.841 123.976 121.223 -0.147 0.000 2.409 489 L HA 0.417 4.774 4.340 0.028 0.000 0.272 489 L C -1.426 175.481 176.870 0.061 0.000 0.980 489 L CA -0.400 54.438 54.840 -0.003 0.000 0.826 489 L CB 2.025 44.127 42.059 0.072 0.000 1.268 489 L HN 0.446 nan 8.230 nan 0.000 0.407 490 D N 5.782 126.260 120.400 0.130 0.000 2.498 490 D HA 0.627 5.284 4.640 0.028 0.000 0.247 490 D C -0.719 175.824 176.300 0.404 0.000 1.070 490 D CA 0.218 54.368 54.000 0.250 0.000 0.842 490 D CB 2.405 43.367 40.800 0.270 0.000 1.361 490 D HN 0.438 nan 8.370 nan 0.000 0.484 491 I N 2.201 123.063 120.570 0.486 0.000 2.582 491 I HA 0.454 4.641 4.170 0.028 0.000 0.292 491 I C -0.367 175.949 176.117 0.332 0.000 1.066 491 I CA -1.031 60.540 61.300 0.452 0.000 1.053 491 I CB 2.206 40.500 38.000 0.490 0.000 1.241 491 I HN 0.248 nan 8.210 nan 0.000 0.421 492 I N 3.506 124.133 120.570 0.096 0.000 2.582 492 I HA 0.696 4.883 4.170 0.028 0.000 0.292 492 I C -1.308 174.675 176.117 -0.223 0.000 1.066 492 I CA -0.919 60.282 61.300 -0.165 0.000 1.053 492 I CB 2.147 39.900 38.000 -0.412 0.000 1.241 492 I HN 0.153 nan 8.210 nan 0.000 0.421 493 V N 6.474 126.134 119.914 -0.423 0.000 2.384 493 V HA 0.609 4.746 4.120 0.028 0.000 0.287 493 V C 0.147 176.142 176.094 -0.166 0.000 1.020 493 V CA -0.486 61.625 62.300 -0.316 0.000 0.850 493 V CB 1.516 33.012 31.823 -0.546 0.000 0.987 493 V HN 0.691 nan 8.190 nan 0.000 0.436 494 V N 3.692 123.555 119.914 -0.085 0.000 3.001 494 V HA 0.802 4.939 4.120 0.028 0.000 0.314 494 V C -2.758 173.145 176.094 -0.318 0.000 1.099 494 V CA -2.681 59.558 62.300 -0.102 0.000 0.989 494 V CB 2.447 34.241 31.823 -0.049 0.000 1.040 494 V HN 0.635 nan 8.190 nan 0.000 0.434 495 P HA 0.142 nan 4.420 nan 0.000 0.279 495 P C -0.136 177.032 177.300 -0.221 0.000 1.239 495 P CA 0.032 62.704 63.100 -0.714 0.000 0.789 495 P CB 0.811 32.374 31.700 -0.228 0.000 0.933 496 Y N 3.046 123.192 120.300 -0.257 0.000 2.298 496 Y HA -0.259 4.307 4.550 0.027 0.000 0.287 496 Y C 2.437 178.358 175.900 0.033 0.000 1.164 496 Y CA 2.516 60.571 58.100 -0.075 0.000 1.229 496 Y CB -0.701 37.717 38.460 -0.069 0.000 0.977 496 Y HN 0.389 nan 8.280 nan 0.000 0.538 497 S N -1.011 114.709 115.700 0.033 0.000 2.474 497 S HA -0.141 4.346 4.470 0.028 0.000 0.235 497 S C 1.237 175.829 174.600 -0.014 0.000 0.997 497 S CA 1.344 59.551 58.200 0.013 0.000 0.949 497 S CB -0.289 62.935 63.200 0.041 0.000 0.766 497 S HN 0.653 nan 8.310 nan 0.000 0.517 498 E N -0.353 119.839 120.200 -0.014 0.000 2.548 498 E HA 0.261 4.628 4.350 0.028 0.000 0.206 498 E C 0.648 177.247 176.600 -0.002 0.000 1.005 498 E CA -0.441 55.959 56.400 -0.000 0.000 0.951 498 E CB -0.050 29.666 29.700 0.028 0.000 1.035 498 E HN 0.429 nan 8.360 nan 0.000 0.470 499 F N 2.757 122.571 119.950 -0.227 0.000 2.027 499 F HA -0.328 4.215 4.527 0.026 0.000 0.297 499 F C 2.312 178.036 175.800 -0.127 0.000 1.129 499 F CA 2.078 59.931 58.000 -0.246 0.000 1.195 499 F CB -0.649 38.009 39.000 -0.570 0.000 0.960 499 F HN 0.070 nan 8.300 nan 0.000 0.485 500 A N -0.542 122.129 122.820 -0.248 0.000 1.903 500 A HA -0.294 4.043 4.320 0.028 0.000 0.219 500 A C 2.439 179.915 177.584 -0.180 0.000 1.191 500 A CA 2.201 54.084 52.037 -0.258 0.000 0.638 500 A CB -1.695 17.259 19.000 -0.077 0.000 0.823 500 A HN 0.617 nan 8.150 nan 0.000 0.451 501 C N -1.411 117.827 119.300 -0.103 0.000 2.466 501 C HA 0.167 4.643 4.460 0.028 0.000 0.278 501 C C 3.341 178.307 174.990 -0.039 0.000 1.288 501 C CA 0.544 59.525 59.018 -0.061 0.000 1.722 501 C CB -1.343 26.369 27.740 -0.047 0.000 2.017 501 C HN 0.717 nan 8.230 nan 0.000 0.488 502 A N 0.323 123.105 122.820 -0.064 0.000 1.877 502 A HA -0.155 4.182 4.320 0.028 0.000 0.216 502 A C 2.040 179.639 177.584 0.025 0.000 1.186 502 A CA 1.722 53.754 52.037 -0.009 0.000 0.620 502 A CB -0.728 18.256 19.000 -0.026 0.000 0.822 502 A HN 0.475 nan 8.150 nan 0.000 0.443 503 L N -0.707 120.420 121.223 -0.160 0.000 2.017 503 L HA -0.127 4.230 4.340 0.028 0.000 0.208 503 L C 2.276 179.114 176.870 -0.053 0.000 1.073 503 L CA 2.126 56.860 54.840 -0.177 0.000 0.745 503 L CB -0.686 41.048 42.059 -0.541 0.000 0.894 503 L HN 0.377 nan 8.230 nan 0.000 0.432 504 L N -1.211 119.984 121.223 -0.047 0.000 2.012 504 L HA -0.247 4.110 4.340 0.028 0.000 0.210 504 L C 2.432 179.342 176.870 0.066 0.000 1.073 504 L CA 2.219 57.069 54.840 0.016 0.000 0.748 504 L CB -1.155 40.909 42.059 0.008 0.000 0.891 504 L HN 0.540 nan 8.230 nan 0.000 0.431 505 Y N -1.032 119.264 120.300 -0.008 0.000 2.114 505 Y HA -0.277 4.289 4.550 0.027 0.000 0.284 505 Y C 2.257 178.242 175.900 0.142 0.000 1.143 505 Y CA 1.866 59.982 58.100 0.026 0.000 1.135 505 Y CB -0.924 37.514 38.460 -0.037 0.000 0.980 505 Y HN 0.191 nan 8.280 nan 0.000 0.499 506 F N 1.014 120.650 119.950 -0.524 0.000 2.365 506 F HA -0.101 4.444 4.527 0.030 0.000 0.300 506 F C 2.282 177.885 175.800 -0.328 0.000 1.090 506 F CA 1.686 59.339 58.000 -0.578 0.000 1.408 506 F CB -0.904 37.963 39.000 -0.222 0.000 1.060 506 F HN 0.115 nan 8.300 nan 0.000 0.534 507 T N -0.418 114.069 114.554 -0.111 0.000 2.942 507 T HA 0.222 4.589 4.350 0.028 0.000 0.265 507 T C 1.330 175.916 174.700 -0.190 0.000 1.062 507 T CA 0.845 62.853 62.100 -0.152 0.000 1.139 507 T CB -0.821 67.981 68.868 -0.111 0.000 0.883 507 T HN 0.512 nan 8.240 nan 0.000 0.468 508 G N 1.554 110.260 108.800 -0.156 0.000 2.575 508 G HA2 -0.277 3.700 3.960 0.028 0.000 0.267 508 G HA3 -0.277 3.700 3.960 0.028 0.000 0.267 508 G C 0.360 175.136 174.900 -0.207 0.000 1.264 508 G CA -0.010 45.025 45.100 -0.108 0.000 0.935 508 G HN 1.014 nan 8.290 nan 0.000 0.568 509 S N 0.051 115.643 115.700 -0.180 0.000 2.606 509 S HA 0.603 5.090 4.470 0.028 0.000 0.257 509 S C 1.974 176.601 174.600 0.045 0.000 1.327 509 S CA 0.847 59.025 58.200 -0.036 0.000 0.984 509 S CB 1.124 64.347 63.200 0.038 0.000 0.941 509 S HN 2.354 nan 8.310 nan 0.000 0.576 510 A N 0.711 123.535 122.820 0.007 0.000 1.883 510 A HA -0.148 4.188 4.320 0.028 0.000 0.217 510 A C 2.209 179.798 177.584 0.008 0.000 1.186 510 A CA 1.771 53.793 52.037 -0.026 0.000 0.624 510 A CB -1.577 17.354 19.000 -0.114 0.000 0.822 510 A HN 0.969 nan 8.150 nan 0.000 0.444 511 H N -2.257 116.897 119.070 0.140 0.000 2.423 511 H HA -0.088 4.486 4.556 0.030 0.000 0.297 511 H C 1.890 177.345 175.328 0.211 0.000 1.075 511 H CA 1.543 57.712 56.048 0.202 0.000 1.342 511 H CB -0.424 29.508 29.762 0.284 0.000 1.395 511 H HN 0.646 nan 8.280 nan 0.000 0.530 512 F N 2.034 122.002 119.950 0.030 0.000 2.146 512 F HA -0.176 4.367 4.527 0.027 0.000 0.298 512 F C 2.030 177.678 175.800 -0.253 0.000 1.096 512 F CA 0.987 58.723 58.000 -0.441 0.000 1.275 512 F CB -0.068 38.448 39.000 -0.806 0.000 1.008 512 F HN -0.033 nan 8.300 nan 0.000 0.480 513 N N 0.857 119.526 118.700 -0.052 0.000 2.069 513 N HA -0.163 4.594 4.740 0.028 0.000 0.191 513 N C 1.900 177.340 175.510 -0.117 0.000 1.031 513 N CA 1.589 54.581 53.050 -0.096 0.000 0.852 513 N CB -0.462 38.060 38.487 0.059 0.000 1.018 513 N HN 0.354 nan 8.380 nan 0.000 0.423 514 R N 0.057 120.547 120.500 -0.018 0.000 2.091 514 R HA -0.049 4.308 4.340 0.028 0.000 0.238 514 R C 2.349 178.647 176.300 -0.004 0.000 1.136 514 R CA 1.385 57.499 56.100 0.023 0.000 0.959 514 R CB -0.454 29.910 30.300 0.106 0.000 0.856 514 R HN 0.171 nan 8.270 nan 0.000 0.437 515 S N 0.769 116.464 115.700 -0.007 0.000 2.355 515 S HA -0.171 4.316 4.470 0.028 0.000 0.222 515 S C 1.980 176.500 174.600 -0.133 0.000 1.031 515 S CA 1.265 59.471 58.200 0.010 0.000 0.993 515 S CB -0.053 63.277 63.200 0.216 0.000 0.859 515 S HN 0.288 nan 8.310 nan 0.000 0.453 516 M N 0.795 120.184 119.600 -0.351 0.000 2.117 516 M HA -0.090 4.407 4.480 0.028 0.000 0.262 516 M C 2.214 178.379 176.300 -0.226 0.000 1.065 516 M CA 1.538 56.600 55.300 -0.397 0.000 1.114 516 M CB -0.144 32.045 32.600 -0.685 0.000 1.361 516 M HN 0.266 nan 8.290 nan 0.000 0.408 517 R N -0.093 120.306 120.500 -0.169 0.000 2.075 517 R HA -0.038 4.319 4.340 0.028 0.000 0.232 517 R C 2.330 178.587 176.300 -0.071 0.000 1.126 517 R CA 1.314 57.353 56.100 -0.103 0.000 0.963 517 R CB -0.672 29.588 30.300 -0.067 0.000 0.858 517 R HN 0.489 nan 8.270 nan 0.000 0.435 518 A N 1.538 124.325 122.820 -0.055 0.000 1.908 518 A HA -0.185 4.152 4.320 0.028 0.000 0.218 518 A C 2.123 179.685 177.584 -0.038 0.000 1.181 518 A CA 1.252 53.270 52.037 -0.031 0.000 0.627 518 A CB -0.514 18.480 19.000 -0.008 0.000 0.818 518 A HN 0.251 nan 8.150 nan 0.000 0.445 519 L N -0.279 120.913 121.223 -0.051 0.000 2.017 519 L HA -0.056 4.301 4.340 0.028 0.000 0.208 519 L C 2.690 179.533 176.870 -0.046 0.000 1.073 519 L CA 2.234 57.048 54.840 -0.043 0.000 0.745 519 L CB -0.792 41.236 42.059 -0.052 0.000 0.894 519 L HN 0.349 nan 8.230 nan 0.000 0.432 520 A N -0.285 122.497 122.820 -0.065 0.000 1.892 520 A HA -0.321 4.016 4.320 0.028 0.000 0.218 520 A C 2.369 179.930 177.584 -0.039 0.000 1.188 520 A CA 2.220 54.223 52.037 -0.056 0.000 0.631 520 A CB -0.738 18.219 19.000 -0.070 0.000 0.822 520 A HN 0.498 nan 8.150 nan 0.000 0.447 521 K N 0.065 120.442 120.400 -0.038 0.000 2.063 521 K HA -0.161 4.175 4.320 0.028 0.000 0.208 521 K C 2.031 178.616 176.600 -0.024 0.000 1.048 521 K CA 2.511 58.781 56.287 -0.029 0.000 0.928 521 K CB -0.807 31.677 32.500 -0.028 0.000 0.713 521 K HN 0.589 nan 8.250 nan 0.000 0.442 522 T N -1.801 112.738 114.554 -0.024 0.000 2.962 522 T HA -0.037 4.330 4.350 0.028 0.000 0.270 522 T C 1.190 175.880 174.700 -0.016 0.000 1.088 522 T CA 0.920 63.008 62.100 -0.020 0.000 1.127 522 T CB -0.170 68.687 68.868 -0.018 0.000 0.883 522 T HN 0.227 nan 8.240 nan 0.000 0.493 523 K N 0.978 121.368 120.400 -0.017 0.000 2.500 523 K HA 0.381 4.718 4.320 0.028 0.000 0.206 523 K C 1.143 177.736 176.600 -0.012 0.000 1.034 523 K CA 0.132 56.412 56.287 -0.012 0.000 1.179 523 K CB 0.124 32.618 32.500 -0.011 0.000 0.884 523 K HN 0.468 nan 8.250 nan 0.000 0.493 524 G N 1.988 110.779 108.800 -0.014 0.000 2.249 524 G HA2 -0.292 3.685 3.960 0.028 0.000 0.273 524 G HA3 -0.292 3.685 3.960 0.028 0.000 0.273 524 G C -0.003 174.889 174.900 -0.014 0.000 1.036 524 G CA 0.562 45.654 45.100 -0.013 0.000 0.824 524 G HN 0.243 nan 8.290 nan 0.000 0.504 525 M N -0.901 118.688 119.600 -0.019 0.000 2.775 525 M HA 0.716 5.213 4.480 0.028 0.000 0.296 525 M C -0.046 176.238 176.300 -0.025 0.000 1.248 525 M CA -0.869 54.419 55.300 -0.021 0.000 0.800 525 M CB 2.506 35.092 32.600 -0.024 0.000 1.765 525 M HN 0.195 nan 8.290 nan 0.000 0.472 526 S N 1.141 116.825 115.700 -0.027 0.000 2.619 526 S HA 0.695 5.182 4.470 0.028 0.000 0.280 526 S C -2.033 172.545 174.600 -0.036 0.000 1.150 526 S CA -0.662 57.520 58.200 -0.029 0.000 0.978 526 S CB 1.289 64.477 63.200 -0.020 0.000 1.041 526 S HN 0.530 nan 8.310 nan 0.000 0.485 527 L N 4.972 126.165 121.223 -0.050 0.000 2.341 527 L HA 0.897 5.254 4.340 0.028 0.000 0.278 527 L C -0.291 176.538 176.870 -0.068 0.000 1.005 527 L CA 0.285 55.087 54.840 -0.063 0.000 0.818 527 L CB 1.707 43.712 42.059 -0.090 0.000 1.259 527 L HN 0.796 nan 8.230 nan 0.000 0.418 528 S N 2.540 118.193 115.700 -0.078 0.000 2.794 528 S HA 0.473 4.960 4.470 0.028 0.000 0.299 528 S C 0.354 174.836 174.600 -0.197 0.000 1.179 528 S CA -0.119 57.995 58.200 -0.143 0.000 0.838 528 S CB 1.084 64.216 63.200 -0.113 0.000 1.206 528 S HN 0.673 nan 8.310 nan 0.000 0.523 529 E N 0.448 120.399 120.200 -0.415 0.000 2.418 529 E HA -0.123 4.244 4.350 0.028 0.000 0.197 529 E C 0.940 177.355 176.600 -0.308 0.000 1.026 529 E CA 1.193 57.348 56.400 -0.409 0.000 0.862 529 E CB -0.673 28.556 29.700 -0.784 0.000 0.799 529 E HN 0.862 nan 8.360 nan 0.000 0.518 530 H N 0.941 119.932 119.070 -0.132 0.000 2.399 530 H HA 0.418 4.989 4.556 0.025 0.000 0.300 530 H C 0.948 176.236 175.328 -0.067 0.000 1.048 530 H CA 0.664 56.656 56.048 -0.092 0.000 1.370 530 H CB 0.549 30.260 29.762 -0.085 0.000 1.428 530 H HN 0.361 nan 8.280 nan 0.000 0.534 531 A N 0.121 122.973 122.820 0.053 0.000 2.456 531 A HA 0.403 4.740 4.320 0.028 0.000 0.294 531 A C -2.234 175.346 177.584 -0.008 0.000 1.057 531 A CA -0.800 51.247 52.037 0.016 0.000 0.623 531 A CB 0.389 19.404 19.000 0.025 0.000 1.338 531 A HN 0.071 nan 8.150 nan 0.000 0.464 532 L N 0.909 122.124 121.223 -0.012 0.000 2.305 532 L HA 0.831 5.188 4.340 0.028 0.000 0.284 532 L C -0.140 176.722 176.870 -0.012 0.000 1.013 532 L CA 0.361 55.188 54.840 -0.022 0.000 0.819 532 L CB 1.405 43.448 42.059 -0.027 0.000 1.227 532 L HN 0.773 nan 8.230 nan 0.000 0.417 533 S N 1.209 116.901 115.700 -0.014 0.000 2.841 533 S HA 0.783 5.270 4.470 0.028 0.000 0.318 533 S C -0.623 173.970 174.600 -0.011 0.000 1.127 533 S CA -0.313 57.882 58.200 -0.009 0.000 0.883 533 S CB 1.777 64.973 63.200 -0.008 0.000 1.271 533 S HN 0.752 nan 8.310 nan 0.000 0.567 534 T N -0.791 113.758 114.554 -0.009 0.000 2.895 534 T HA 0.796 5.162 4.350 0.028 0.000 0.283 534 T C 0.144 174.838 174.700 -0.010 0.000 1.014 534 T CA -0.691 61.403 62.100 -0.009 0.000 1.037 534 T CB 1.147 70.011 68.868 -0.006 0.000 1.006 534 T HN 0.799 nan 8.240 nan 0.000 0.468 535 A N 2.009 124.822 122.820 -0.011 0.000 2.577 535 A HA 0.461 4.798 4.320 0.028 0.000 0.233 535 A C 1.058 178.636 177.584 -0.009 0.000 1.076 535 A CA -0.037 51.993 52.037 -0.011 0.000 0.767 535 A CB -0.595 18.399 19.000 -0.011 0.000 1.017 535 A HN 1.709 nan 8.150 nan 0.000 0.511 548 G N 0.043 108.838 108.800 -0.009 0.000 2.773 548 G HA2 0.626 4.603 3.960 0.028 0.000 0.186 548 G HA3 0.626 4.603 3.960 0.028 0.000 0.186 548 G C -0.521 174.375 174.900 -0.007 0.000 1.411 548 G CA -0.810 44.285 45.100 -0.007 0.000 1.054 548 G HN 0.626 nan 8.290 nan 0.000 0.579 549 R N -1.236 119.261 120.500 -0.005 0.000 2.598 549 R HA 0.498 4.855 4.340 0.028 0.000 0.279 549 R C -1.065 175.234 176.300 -0.003 0.000 0.984 549 R CA -0.684 55.414 56.100 -0.003 0.000 0.999 549 R CB 2.110 32.410 30.300 -0.001 0.000 1.114 549 R HN 0.178 nan 8.270 nan 0.000 0.493 550 V N 4.424 124.337 119.914 -0.001 0.000 2.408 550 V HA 0.172 4.309 4.120 0.028 0.000 0.267 550 V C 0.378 176.474 176.094 0.004 0.000 1.047 550 V CA -0.375 61.925 62.300 0.000 0.000 0.937 550 V CB 0.756 32.580 31.823 0.001 0.000 0.999 550 V HN 0.488 nan 8.190 nan 0.000 0.472 551 L N 7.349 128.574 121.223 0.004 0.000 2.371 551 L HA 0.368 4.725 4.340 0.028 0.000 0.272 551 L C -2.170 174.707 176.870 0.012 0.000 1.124 551 L CA -1.633 53.212 54.840 0.008 0.000 0.816 551 L CB 0.735 42.799 42.059 0.007 0.000 1.129 551 L HN 0.416 nan 8.230 nan 0.000 0.448 552 P HA 0.111 nan 4.420 nan 0.000 0.276 552 P C -0.756 176.559 177.300 0.025 0.000 1.243 552 P CA -0.179 62.934 63.100 0.022 0.000 0.768 552 P CB 0.677 32.392 31.700 0.025 0.000 0.856 553 T N 0.536 115.104 114.554 0.023 0.000 3.209 553 T HA 0.356 4.722 4.350 0.028 0.000 0.366 553 T C -2.397 172.319 174.700 0.027 0.000 1.293 553 T CA -1.825 60.291 62.100 0.028 0.000 1.417 553 T CB 0.997 69.875 68.868 0.016 0.000 1.013 553 T HN 0.039 nan 8.240 nan 0.000 0.572 554 P HA 0.061 nan 4.420 nan 0.000 0.222 554 P C 0.775 178.115 177.300 0.067 0.000 1.153 554 P CA 0.920 64.051 63.100 0.052 0.000 0.798 554 P CB 0.244 31.983 31.700 0.064 0.000 0.796 555 T N -4.975 109.619 114.554 0.067 0.000 2.883 555 T HA 0.316 4.683 4.350 0.028 0.000 0.296 555 T C 0.828 175.590 174.700 0.104 0.000 1.117 555 T CA -0.784 61.363 62.100 0.078 0.000 1.006 555 T CB 1.768 70.684 68.868 0.080 0.000 1.191 555 T HN -0.163 nan 8.240 nan 0.000 0.508 556 E N 0.568 120.851 120.200 0.138 0.000 2.070 556 E HA -0.186 4.181 4.350 0.028 0.000 0.197 556 E C 1.832 178.707 176.600 0.458 0.000 1.004 556 E CA 1.458 58.019 56.400 0.269 0.000 0.805 556 E CB -0.121 29.792 29.700 0.355 0.000 0.744 556 E HN 0.642 nan 8.360 nan 0.000 0.451 557 K N 0.713 121.352 120.400 0.400 0.000 2.160 557 K HA -0.184 4.153 4.320 0.028 0.000 0.206 557 K C 1.682 178.462 176.600 0.300 0.000 1.047 557 K CA 1.346 57.855 56.287 0.370 0.000 0.930 557 K CB -0.073 32.432 32.500 0.008 0.000 0.720 557 K HN 0.169 nan 8.250 nan 0.000 0.450 558 D N 0.563 121.081 120.400 0.197 0.000 2.144 558 D HA -0.113 4.544 4.640 0.028 0.000 0.200 558 D C 2.011 178.397 176.300 0.143 0.000 0.978 558 D CA 0.993 55.075 54.000 0.137 0.000 0.833 558 D CB -0.024 40.828 40.800 0.088 0.000 0.961 558 D HN -0.012 nan 8.370 nan 0.000 0.470 559 V N 0.905 120.912 119.914 0.155 0.000 2.270 559 V HA -0.235 3.901 4.120 0.028 0.000 0.245 559 V C 2.230 178.357 176.094 0.056 0.000 1.043 559 V CA 1.383 63.713 62.300 0.050 0.000 1.014 559 V CB -0.728 31.063 31.823 -0.053 0.000 0.645 559 V HN 0.038 nan 8.190 nan 0.000 0.447 560 F N 0.372 120.373 119.950 0.085 0.000 2.095 560 F HA -0.180 4.365 4.527 0.029 0.000 0.298 560 F C 2.633 178.479 175.800 0.076 0.000 1.104 560 F CA 2.180 60.232 58.000 0.086 0.000 1.232 560 F CB -0.589 38.496 39.000 0.143 0.000 0.987 560 F HN -0.026 nan 8.300 nan 0.000 0.475 561 R N 0.848 121.523 120.500 0.291 0.000 2.082 561 R HA -0.188 4.169 4.340 0.028 0.000 0.234 561 R C 2.185 178.551 176.300 0.111 0.000 1.136 561 R CA 1.754 57.957 56.100 0.171 0.000 0.935 561 R CB -0.707 29.674 30.300 0.134 0.000 0.842 561 R HN 0.297 nan 8.270 nan 0.000 0.430 562 L N 0.683 121.958 121.223 0.087 0.000 2.187 562 L HA -0.174 4.182 4.340 0.028 0.000 0.213 562 L C 2.035 178.926 176.870 0.035 0.000 1.100 562 L CA 0.921 55.790 54.840 0.049 0.000 0.765 562 L CB -0.187 41.892 42.059 0.033 0.000 0.904 562 L HN 0.331 nan 8.230 nan 0.000 0.437 563 L N -0.446 120.799 121.223 0.037 0.000 2.592 563 L HA 0.167 4.524 4.340 0.028 0.000 0.227 563 L C 1.200 178.097 176.870 0.046 0.000 1.127 563 L CA 0.246 55.095 54.840 0.014 0.000 0.884 563 L CB -0.357 41.679 42.059 -0.038 0.000 1.065 563 L HN 0.434 nan 8.230 nan 0.000 0.457 564 G N 1.391 110.236 108.800 0.074 0.000 2.272 564 G HA2 -0.271 3.706 3.960 0.028 0.000 0.280 564 G HA3 -0.271 3.706 3.960 0.028 0.000 0.280 564 G C -0.243 174.723 174.900 0.110 0.000 1.067 564 G CA 0.046 45.195 45.100 0.082 0.000 0.902 564 G HN 0.263 nan 8.290 nan 0.000 0.500 565 L N 0.557 121.881 121.223 0.169 0.000 2.386 565 L HA 0.543 4.900 4.340 0.028 0.000 0.271 565 L C -1.811 175.219 176.870 0.266 0.000 0.993 565 L CA -2.485 52.492 54.840 0.229 0.000 0.819 565 L CB 2.537 44.773 42.059 0.295 0.000 1.294 565 L HN -0.026 nan 8.230 nan 0.000 0.414 566 P HA -0.031 nan 4.420 nan 0.000 0.271 566 P C -0.955 176.383 177.300 0.063 0.000 1.216 566 P CA -0.122 63.058 63.100 0.134 0.000 0.771 566 P CB 0.532 32.297 31.700 0.107 0.000 0.864 567 Y N 4.391 124.557 120.300 -0.224 0.000 2.578 567 Y HA 0.071 4.638 4.550 0.028 0.000 0.339 567 Y C 0.505 176.077 175.900 -0.548 0.000 1.231 567 Y CA 0.530 58.198 58.100 -0.720 0.000 1.461 567 Y CB 0.626 38.784 38.460 -0.503 0.000 1.323 567 Y HN 0.325 nan 8.280 nan 0.000 0.590 568 R N 4.322 123.959 120.500 -1.437 0.000 2.621 568 R HA 0.248 4.605 4.340 0.028 0.000 0.292 568 R C -0.797 174.961 176.300 -0.902 0.000 0.969 568 R CA -1.091 54.590 56.100 -0.699 0.000 0.887 568 R CB 1.600 31.745 30.300 -0.258 0.000 1.180 568 R HN 0.643 nan 8.270 nan 0.000 0.450 569 E N 2.609 122.607 120.200 -0.337 0.000 2.408 569 E HA 0.018 4.384 4.350 0.028 0.000 0.259 569 E C -1.719 174.734 176.600 -0.245 0.000 1.110 569 E CA -1.678 54.627 56.400 -0.158 0.000 0.929 569 E CB 0.516 30.207 29.700 -0.015 0.000 0.971 569 E HN 0.302 nan 8.360 nan 0.000 0.438 570 P HA -0.194 nan 4.420 nan 0.000 0.216 570 P C 0.947 178.118 177.300 -0.215 0.000 1.150 570 P CA 2.153 65.123 63.100 -0.218 0.000 0.843 570 P CB 0.147 31.772 31.700 -0.125 0.000 0.787 571 A N -0.484 122.253 122.820 -0.138 0.000 2.121 571 A HA -0.146 4.191 4.320 0.028 0.000 0.218 571 A C 1.715 179.250 177.584 -0.082 0.000 1.154 571 A CA 1.359 53.336 52.037 -0.101 0.000 0.679 571 A CB -0.712 18.249 19.000 -0.065 0.000 0.795 571 A HN 0.080 nan 8.150 nan 0.000 0.458 572 E N -0.523 119.609 120.200 -0.113 0.000 2.465 572 E HA 0.104 4.471 4.350 0.028 0.000 0.195 572 E C 0.753 177.299 176.600 -0.090 0.000 1.028 572 E CA 0.080 56.462 56.400 -0.031 0.000 0.899 572 E CB 0.169 29.866 29.700 -0.004 0.000 1.032 572 E HN 0.649 nan 8.360 nan 0.000 0.468 573 R N 0.277 120.546 120.500 -0.385 0.000 2.472 573 R HA 0.111 4.468 4.340 0.028 0.000 0.279 573 R C 0.004 175.978 176.300 -0.542 0.000 0.953 573 R CA -0.209 55.317 56.100 -0.957 0.000 1.088 573 R CB 0.475 29.827 30.300 -1.581 0.000 1.197 573 R HN -0.126 nan 8.270 nan 0.000 0.536 574 D N 0.685 121.025 120.400 -0.100 0.000 2.416 574 D HA 0.012 4.668 4.640 0.028 0.000 0.240 574 D C -0.680 175.864 176.300 0.406 0.000 1.250 574 D CA 0.119 54.163 54.000 0.075 0.000 0.967 574 D CB 0.220 41.050 40.800 0.050 0.000 1.059 574 D HN -0.009 nan 8.370 nan 0.000 0.512 575 W N 0.000 121.350 121.300 0.083 0.000 2.388 575 W HA 0.000 4.678 4.660 0.029 0.000 0.303 575 W CA 0.000 57.414 57.345 0.115 0.000 1.226 575 W CB 0.000 29.573 29.460 0.189 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535